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 2c39_1_X DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG XXDGVIILDL NETEDMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYVEFKEEG V 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.262 176.600 -0.564 0.000 1.382 8 E CA 0.000 56.300 56.400 -0.166 0.000 0.976 8 E CB 0.000 29.633 29.700 -0.111 0.000 0.812 9 R N 4.648 124.727 120.500 -0.703 0.000 2.401 9 R HA 0.359 4.699 4.340 -0.000 0.000 0.299 9 R C -1.778 174.088 176.300 -0.723 0.000 1.064 9 R CA -1.074 54.332 56.100 -1.157 0.000 1.000 9 R CB 0.369 30.306 30.300 -0.604 0.000 0.973 9 R HN 0.353 nan 8.270 nan 0.000 0.438 10 P HA 0.199 nan 4.420 nan 0.000 0.276 10 P C -1.145 176.001 177.300 -0.257 0.000 1.244 10 P CA -0.423 62.437 63.100 -0.401 0.000 0.801 10 P CB 0.636 32.140 31.700 -0.326 0.000 1.006 11 K N 2.020 122.334 120.400 -0.144 0.000 2.383 11 K HA 0.155 4.475 4.320 -0.000 0.000 0.286 11 K C 1.007 177.583 176.600 -0.040 0.000 1.051 11 K CA -0.105 56.135 56.287 -0.078 0.000 0.974 11 K CB -0.741 31.726 32.500 -0.055 0.000 0.968 11 K HN 0.508 nan 8.250 nan 0.000 0.475 12 L N 1.011 122.229 121.223 -0.009 0.000 2.249 12 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 12 L C 0.266 177.150 176.870 0.023 0.000 1.090 12 L CA 0.484 55.340 54.840 0.027 0.000 0.802 12 L CB 0.283 42.378 42.059 0.060 0.000 0.947 12 L HN 0.661 nan 8.230 nan 0.000 0.453 13 I N -0.156 120.422 120.570 0.014 0.000 2.362 13 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 13 I C 0.013 176.131 176.117 0.002 0.000 0.994 13 I CA -0.096 61.211 61.300 0.011 0.000 1.158 13 I CB 1.690 39.698 38.000 0.014 0.000 1.315 13 I HN -0.107 nan 8.210 nan 0.000 0.451 14 L N 4.878 126.102 121.223 0.001 0.000 2.543 14 L HA 0.241 4.580 4.340 -0.000 0.000 0.231 14 L C 1.348 178.216 176.870 -0.003 0.000 1.194 14 L CA 0.052 54.889 54.840 -0.004 0.000 0.823 14 L CB 0.295 42.351 42.059 -0.004 0.000 1.374 14 L HN 0.516 nan 8.230 nan 0.000 0.507 15 D N -0.154 120.243 120.400 -0.006 0.000 2.263 15 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 15 D C 0.810 177.109 176.300 -0.002 0.000 0.971 15 D CA 1.030 55.027 54.000 -0.005 0.000 0.867 15 D CB -0.014 40.783 40.800 -0.006 0.000 0.929 15 D HN 0.565 nan 8.370 nan 0.000 0.492 16 D N -1.745 118.655 120.400 -0.000 0.000 2.427 16 D HA 0.137 4.777 4.640 -0.000 0.000 0.224 16 D C 1.394 177.696 176.300 0.004 0.000 1.157 16 D CA 0.502 54.503 54.000 0.001 0.000 0.828 16 D CB 0.151 40.951 40.800 0.001 0.000 0.974 16 D HN 0.172 nan 8.370 nan 0.000 0.498 17 G N 0.835 109.638 108.800 0.004 0.000 2.245 17 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 17 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 17 G C 0.399 175.304 174.900 0.010 0.000 0.985 17 G CA 0.470 45.574 45.100 0.007 0.000 0.625 17 G HN 0.463 nan 8.290 nan 0.000 0.536 18 K N 0.381 120.786 120.400 0.008 0.000 2.107 18 K HA 0.587 4.906 4.320 -0.000 0.000 0.251 18 K C 1.159 177.766 176.600 0.012 0.000 1.012 18 K CA -0.633 55.661 56.287 0.010 0.000 0.920 18 K CB 0.570 33.075 32.500 0.008 0.000 1.033 18 K HN 0.264 nan 8.250 nan 0.000 0.478 19 R N -0.480 120.030 120.500 0.016 0.000 2.527 19 R HA 0.112 4.452 4.340 -0.000 0.000 0.243 19 R C 1.536 177.847 176.300 0.018 0.000 1.206 19 R CA -0.176 55.936 56.100 0.020 0.000 1.134 19 R CB 0.351 30.667 30.300 0.027 0.000 1.347 19 R HN 0.757 nan 8.270 nan 0.000 0.580 20 T N -1.135 113.433 114.554 0.024 0.000 2.833 20 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 20 T C 1.000 175.714 174.700 0.023 0.000 1.054 20 T CA 1.533 63.648 62.100 0.024 0.000 1.135 20 T CB -0.285 68.604 68.868 0.036 0.000 0.869 20 T HN 0.696 nan 8.240 nan 0.000 0.466 21 D N 0.850 121.265 120.400 0.025 0.000 2.358 21 D HA 0.272 4.912 4.640 -0.000 0.000 0.224 21 D C 1.420 177.729 176.300 0.014 0.000 1.123 21 D CA 0.181 54.193 54.000 0.022 0.000 0.833 21 D CB -0.654 40.162 40.800 0.027 0.000 0.946 21 D HN 0.542 nan 8.370 nan 0.000 0.505 22 G N 0.737 109.544 108.800 0.012 0.000 2.143 22 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 22 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 22 G C 0.164 175.068 174.900 0.007 0.000 0.991 22 G CA -0.157 44.947 45.100 0.007 0.000 0.689 22 G HN 0.445 nan 8.290 nan 0.000 0.522 23 R N 0.232 120.740 120.500 0.013 0.000 2.428 23 R HA 0.468 4.808 4.340 -0.000 0.000 0.294 23 R C 0.691 177.001 176.300 0.017 0.000 1.000 23 R CA -0.646 55.463 56.100 0.015 0.000 0.960 23 R CB 0.957 31.270 30.300 0.022 0.000 1.076 23 R HN 0.202 nan 8.270 nan 0.000 0.475 24 K N 2.381 122.792 120.400 0.017 0.000 2.230 24 K HA 0.053 4.373 4.320 -0.000 0.000 0.253 24 K C -1.634 174.981 176.600 0.025 0.000 1.008 24 K CA -1.385 54.914 56.287 0.019 0.000 0.910 24 K CB 0.436 32.947 32.500 0.018 0.000 0.994 24 K HN 0.262 nan 8.250 nan 0.000 0.495 25 P HA -0.169 nan 4.420 nan 0.000 0.223 25 P C 0.034 177.354 177.300 0.033 0.000 1.144 25 P CA 1.290 64.407 63.100 0.028 0.000 0.783 25 P CB 0.113 31.829 31.700 0.025 0.000 0.771 26 D N -1.923 118.498 120.400 0.034 0.000 2.440 26 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 26 D C -0.071 176.260 176.300 0.053 0.000 1.150 26 D CA 0.018 54.042 54.000 0.041 0.000 0.832 26 D CB 0.246 41.068 40.800 0.037 0.000 0.992 26 D HN 0.167 nan 8.370 nan 0.000 0.502 27 E N 0.837 121.068 120.200 0.053 0.000 2.179 27 E HA 0.424 4.774 4.350 -0.000 0.000 0.275 27 E C -0.155 176.493 176.600 0.081 0.000 0.945 27 E CA -0.752 55.687 56.400 0.065 0.000 0.792 27 E CB 2.651 32.377 29.700 0.043 0.000 1.125 27 E HN 0.117 nan 8.360 nan 0.000 0.397 28 L N 2.508 123.805 121.223 0.124 0.000 2.453 28 L HA 0.310 4.650 4.340 -0.000 0.000 0.261 28 L C 1.006 177.951 176.870 0.125 0.000 1.179 28 L CA -0.295 54.635 54.840 0.149 0.000 0.813 28 L CB 0.373 42.576 42.059 0.241 0.000 1.110 28 L HN 0.377 nan 8.230 nan 0.000 0.466 29 R N 0.138 120.710 120.500 0.120 0.000 2.738 29 R HA 0.165 4.505 4.340 -0.000 0.000 0.275 29 R C 0.108 176.475 176.300 0.112 0.000 1.121 29 R CA -0.428 55.727 56.100 0.092 0.000 1.207 29 R CB 0.526 30.880 30.300 0.090 0.000 1.141 29 R HN 0.764 nan 8.270 nan 0.000 0.571 30 S N 0.506 116.238 115.700 0.054 0.000 2.562 30 S HA 0.218 4.688 4.470 -0.000 0.000 0.281 30 S C 0.198 174.862 174.600 0.106 0.000 1.333 30 S CA -0.431 57.791 58.200 0.036 0.000 1.052 30 S CB 0.313 63.498 63.200 -0.025 0.000 0.884 30 S HN 0.356 nan 8.310 nan 0.000 0.506 31 I N 1.834 122.499 120.570 0.159 0.000 2.474 31 I HA 0.506 4.676 4.170 -0.000 0.000 0.294 31 I C -0.073 175.989 176.117 -0.093 0.000 1.005 31 I CA -0.486 60.842 61.300 0.047 0.000 1.113 31 I CB 1.984 40.027 38.000 0.073 0.000 1.289 31 I HN 0.706 nan 8.210 nan 0.000 0.436 32 K N 7.293 127.551 120.400 -0.236 0.000 2.507 32 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 32 K C -1.774 174.582 176.600 -0.406 0.000 0.943 32 K CA -0.433 55.691 56.287 -0.272 0.000 0.794 32 K CB 1.556 33.976 32.500 -0.134 0.000 1.188 32 K HN 0.538 nan 8.250 nan 0.000 0.428 33 I N 3.791 124.121 120.570 -0.401 0.000 2.498 33 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 33 I C -0.955 175.098 176.117 -0.107 0.000 1.032 33 I CA -0.632 60.477 61.300 -0.318 0.000 1.073 33 I CB 2.140 39.929 38.000 -0.351 0.000 1.251 33 I HN 0.653 nan 8.210 nan 0.000 0.426 34 E N 6.511 126.734 120.200 0.040 0.000 2.291 34 E HA 0.603 4.953 4.350 -0.000 0.000 0.276 34 E C -1.923 174.737 176.600 0.100 0.000 0.896 34 E CA -0.864 55.634 56.400 0.164 0.000 0.774 34 E CB 2.306 32.208 29.700 0.337 0.000 1.227 34 E HN 0.294 nan 8.360 nan 0.000 0.413 35 L N 2.019 123.293 121.223 0.084 0.000 2.360 35 L HA 0.589 4.929 4.340 -0.000 0.000 0.271 35 L C 1.163 178.055 176.870 0.037 0.000 1.057 35 L CA 0.764 55.636 54.840 0.054 0.000 0.803 35 L CB 1.540 43.625 42.059 0.043 0.000 1.207 35 L HN 0.958 nan 8.230 nan 0.000 0.445 36 G N 1.762 110.575 108.800 0.022 0.000 2.295 36 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.287 36 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.287 36 G C 0.619 175.524 174.900 0.007 0.000 1.055 36 G CA 0.484 45.589 45.100 0.008 0.000 0.922 36 G HN 0.564 nan 8.290 nan 0.000 0.503 37 V N -0.535 119.387 119.914 0.014 0.000 2.951 37 V HA 0.331 4.451 4.120 -0.000 0.000 0.255 37 V C 1.426 177.526 176.094 0.011 0.000 1.088 37 V CA 1.181 63.489 62.300 0.014 0.000 1.109 37 V CB -0.021 31.819 31.823 0.028 0.000 0.724 37 V HN 0.433 nan 8.190 nan 0.000 0.471 38 L N 0.876 122.103 121.223 0.007 0.000 2.275 38 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 38 L C 1.561 178.434 176.870 0.006 0.000 1.046 38 L CA 0.150 54.996 54.840 0.009 0.000 0.805 38 L CB 1.199 43.262 42.059 0.006 0.000 1.193 38 L HN 0.148 nan 8.230 nan 0.000 0.426 39 K N 2.259 122.670 120.400 0.017 0.000 2.103 39 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 39 K C 1.152 177.771 176.600 0.032 0.000 1.052 39 K CA 1.356 57.654 56.287 0.018 0.000 0.945 39 K CB -0.376 32.134 32.500 0.017 0.000 0.722 39 K HN 0.687 nan 8.250 nan 0.000 0.443 40 N N 0.017 118.751 118.700 0.057 0.000 2.280 40 N HA 0.200 4.940 4.740 -0.000 0.000 0.192 40 N C 0.130 175.750 175.510 0.185 0.000 1.109 40 N CA 0.462 53.573 53.050 0.101 0.000 0.855 40 N CB 0.722 39.269 38.487 0.100 0.000 0.974 40 N HN 0.539 nan 8.380 nan 0.000 0.482 41 A N 0.273 123.134 122.820 0.069 0.000 2.279 41 A HA 0.267 4.587 4.320 -0.000 0.000 0.303 41 A C 0.777 178.294 177.584 -0.113 0.000 1.108 41 A CA -0.454 51.491 52.037 -0.154 0.000 0.830 41 A CB 1.010 19.779 19.000 -0.385 0.000 1.106 41 A HN 0.018 nan 8.150 nan 0.000 0.493 42 D N 0.324 120.621 120.400 -0.171 0.000 2.277 42 D HA 0.135 4.774 4.640 -0.000 0.000 0.208 42 D C 0.733 176.976 176.300 -0.094 0.000 0.962 42 D CA 1.652 55.603 54.000 -0.082 0.000 0.865 42 D CB 0.382 41.153 40.800 -0.050 0.000 0.939 42 D HN 0.700 nan 8.370 nan 0.000 0.510 43 G N -0.191 108.522 108.800 -0.144 0.000 2.755 43 G HA2 0.433 4.393 3.960 -0.000 0.000 0.297 43 G HA3 0.433 4.393 3.960 -0.000 0.000 0.297 43 G C -1.175 173.660 174.900 -0.108 0.000 1.441 43 G CA -0.410 44.634 45.100 -0.093 0.000 0.964 43 G HN 0.043 nan 8.290 nan 0.000 0.540 44 S N -0.663 115.005 115.700 -0.054 0.000 2.579 44 S HA 0.977 5.447 4.470 -0.000 0.000 0.272 44 S C -0.521 174.088 174.600 0.014 0.000 1.141 44 S CA -0.353 57.829 58.200 -0.030 0.000 0.843 44 S CB 2.122 65.302 63.200 -0.032 0.000 1.122 44 S HN 2.422 nan 8.310 nan 0.000 0.468 45 A N 0.914 123.759 122.820 0.041 0.000 2.577 45 A HA 0.731 5.051 4.320 -0.000 0.000 0.297 45 A C -1.498 176.145 177.584 0.099 0.000 1.060 45 A CA -0.752 51.331 52.037 0.075 0.000 0.697 45 A CB 0.875 19.934 19.000 0.098 0.000 1.281 45 A HN 0.850 nan 8.150 nan 0.000 0.402 46 I N 1.497 122.132 120.570 0.107 0.000 2.378 46 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 46 I C -0.972 175.238 176.117 0.154 0.000 0.992 46 I CA -0.343 61.032 61.300 0.125 0.000 1.154 46 I CB 1.567 39.625 38.000 0.098 0.000 1.315 46 I HN 0.660 nan 8.210 nan 0.000 0.448 47 F N 5.371 125.348 119.950 0.045 0.000 2.507 47 F HA 0.460 4.987 4.527 -0.000 0.000 0.325 47 F C -0.254 175.572 175.800 0.044 0.000 1.116 47 F CA -0.359 57.665 58.000 0.040 0.000 0.930 47 F CB 1.503 40.526 39.000 0.038 0.000 1.146 47 F HN 0.403 nan 8.300 nan 0.000 0.447 48 E N 6.548 126.804 120.200 0.094 0.000 2.191 48 E HA 0.341 4.691 4.350 -0.000 0.000 0.263 48 E C -0.997 175.721 176.600 0.197 0.000 0.881 48 E CA -0.682 55.811 56.400 0.156 0.000 0.757 48 E CB 1.864 31.590 29.700 0.044 0.000 1.147 48 E HN 0.556 nan 8.360 nan 0.000 0.414 49 M N 2.994 122.767 119.600 0.289 0.000 2.036 49 M HA 0.251 4.731 4.480 -0.000 0.000 0.337 49 M C 0.729 177.114 176.300 0.142 0.000 1.012 49 M CA -0.045 55.397 55.300 0.236 0.000 0.962 49 M CB 1.060 33.818 32.600 0.264 0.000 1.423 49 M HN 0.899 nan 8.290 nan 0.000 0.405 50 G N 3.861 112.723 108.800 0.105 0.000 2.686 50 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.329 50 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.329 50 G C 0.595 175.535 174.900 0.068 0.000 1.187 50 G CA 0.699 45.842 45.100 0.072 0.000 0.965 50 G HN 0.656 nan 8.290 nan 0.000 0.549 51 N N 1.477 120.217 118.700 0.066 0.000 2.230 51 N HA 0.236 4.976 4.740 -0.000 0.000 0.202 51 N C 0.064 175.616 175.510 0.071 0.000 1.119 51 N CA 0.865 53.952 53.050 0.062 0.000 0.851 51 N CB 0.564 39.082 38.487 0.052 0.000 0.990 51 N HN 0.464 nan 8.380 nan 0.000 0.497 52 T N 1.055 115.661 114.554 0.086 0.000 2.762 52 T HA 0.468 4.818 4.350 -0.000 0.000 0.303 52 T C 0.357 175.130 174.700 0.122 0.000 0.977 52 T CA -0.438 61.717 62.100 0.092 0.000 0.961 52 T CB 0.748 69.668 68.868 0.087 0.000 0.944 52 T HN 0.150 nan 8.240 nan 0.000 0.481 53 K N 1.526 121.989 120.400 0.105 0.000 2.307 53 K HA 0.863 5.183 4.320 -0.000 0.000 0.263 53 K C -0.412 176.249 176.600 0.101 0.000 0.973 53 K CA -0.898 55.461 56.287 0.120 0.000 0.846 53 K CB 1.441 34.001 32.500 0.101 0.000 1.100 53 K HN 0.852 nan 8.250 nan 0.000 0.438 54 A N 2.077 124.972 122.820 0.126 0.000 2.350 54 A HA 0.875 5.195 4.320 -0.000 0.000 0.324 54 A C -0.757 176.890 177.584 0.106 0.000 1.118 54 A CA -0.725 51.365 52.037 0.087 0.000 0.783 54 A CB 0.801 19.843 19.000 0.069 0.000 1.236 54 A HN 1.024 nan 8.150 nan 0.000 0.457 55 I N 1.324 121.940 120.570 0.077 0.000 2.474 55 I HA 0.728 4.898 4.170 -0.000 0.000 0.294 55 I C -0.132 176.031 176.117 0.077 0.000 1.005 55 I CA -0.571 60.779 61.300 0.083 0.000 1.113 55 I CB 1.689 39.735 38.000 0.076 0.000 1.289 55 I HN 0.760 nan 8.210 nan 0.000 0.436 56 A N 6.240 129.106 122.820 0.076 0.000 2.374 56 A HA 0.892 5.212 4.320 -0.000 0.000 0.305 56 A C -1.097 176.511 177.584 0.040 0.000 1.053 56 A CA -0.458 51.621 52.037 0.071 0.000 0.726 56 A CB 1.443 20.480 19.000 0.062 0.000 1.229 56 A HN 0.865 nan 8.150 nan 0.000 0.431 57 A N 1.671 124.520 122.820 0.049 0.000 2.350 57 A HA 0.759 5.079 4.320 -0.000 0.000 0.324 57 A C -0.855 176.652 177.584 -0.128 0.000 1.118 57 A CA -0.507 51.480 52.037 -0.083 0.000 0.783 57 A CB 1.314 20.263 19.000 -0.085 0.000 1.236 57 A HN 1.191 nan 8.150 nan 0.000 0.457 58 V N 2.225 121.953 119.914 -0.310 0.000 2.540 58 V HA 0.358 4.478 4.120 -0.000 0.000 0.302 58 V C -1.453 174.369 176.094 -0.453 0.000 1.035 58 V CA -0.315 61.845 62.300 -0.234 0.000 0.873 58 V CB 1.254 33.001 31.823 -0.126 0.000 0.992 58 V HN 0.769 nan 8.190 nan 0.000 0.428 59 Y N 2.899 123.249 120.300 0.083 0.000 2.491 59 Y HA 0.605 5.155 4.550 -0.000 0.000 0.334 59 Y C 1.091 176.990 175.900 -0.002 0.000 0.969 59 Y CA -0.429 57.705 58.100 0.057 0.000 1.241 59 Y CB 1.356 39.881 38.460 0.108 0.000 1.105 59 Y HN 0.758 nan 8.280 nan 0.000 0.503 60 G N 3.484 112.313 108.800 0.049 0.000 2.699 60 G HA2 0.199 4.159 3.960 -0.000 0.000 0.246 60 G HA3 0.199 4.159 3.960 -0.000 0.000 0.246 60 G C -2.580 172.264 174.900 -0.093 0.000 1.219 60 G CA -1.349 43.714 45.100 -0.062 0.000 0.866 60 G HN 0.339 nan 8.290 nan 0.000 0.572 61 P HA 0.078 nan 4.420 nan 0.000 0.255 61 P C -0.448 176.791 177.300 -0.101 0.000 1.161 61 P CA 0.841 63.784 63.100 -0.262 0.000 0.768 61 P CB 0.056 31.384 31.700 -0.621 0.000 0.746 62 K N 0.540 120.917 120.400 -0.039 0.000 2.469 62 K HA 0.736 5.056 4.320 -0.000 0.000 0.254 62 K C -0.259 176.349 176.600 0.013 0.000 0.939 62 K CA -1.061 55.226 56.287 -0.000 0.000 0.812 62 K CB 1.302 33.812 32.500 0.017 0.000 1.301 62 K HN 0.176 nan 8.250 nan 0.000 0.433 63 E N 3.121 123.333 120.200 0.020 0.000 2.442 63 E HA 0.034 4.384 4.350 -0.000 0.000 0.262 63 E C -0.514 176.096 176.600 0.016 0.000 1.004 63 E CA 0.021 56.435 56.400 0.023 0.000 0.928 63 E CB 0.387 30.102 29.700 0.025 0.000 0.937 63 E HN 0.615 nan 8.360 nan 0.000 0.446 64 M N 2.004 121.612 119.600 0.013 0.000 2.233 64 M HA 0.461 4.941 4.480 -0.000 0.000 0.355 64 M C 1.698 177.999 176.300 0.003 0.000 1.191 64 M CA 0.507 55.808 55.300 0.003 0.000 1.101 64 M CB 0.718 33.312 32.600 -0.010 0.000 1.592 64 M HN 1.057 nan 8.290 nan 0.000 0.461 65 H N 3.347 122.418 119.070 0.002 0.000 2.371 65 H HA -0.057 4.499 4.556 -0.000 0.000 0.292 65 H C -1.522 173.817 175.328 0.018 0.000 1.066 65 H CA 1.803 57.856 56.048 0.008 0.000 1.153 65 H CB -2.893 26.874 29.762 0.007 0.000 1.375 65 H HN 0.633 nan 8.280 nan 0.000 0.558 66 P HA 0.351 nan 4.420 nan 0.000 0.291 66 P C 0.294 177.601 177.300 0.012 0.000 1.378 66 P CA -0.365 62.769 63.100 0.057 0.000 0.853 66 P CB 1.135 32.888 31.700 0.089 0.000 1.002 67 R N 2.338 122.879 120.500 0.068 0.000 2.200 67 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 67 R C 1.970 178.292 176.300 0.038 0.000 1.127 67 R CA 1.218 57.343 56.100 0.041 0.000 0.989 67 R CB -0.217 30.116 30.300 0.054 0.000 0.869 67 R HN 0.637 nan 8.270 nan 0.000 0.459 68 H N -0.614 118.462 119.070 0.009 0.000 2.521 68 H HA -0.074 4.482 4.556 -0.000 0.000 0.286 68 H C 1.460 176.793 175.328 0.009 0.000 1.034 68 H CA 0.850 56.904 56.048 0.008 0.000 1.278 68 H CB -0.176 29.590 29.762 0.007 0.000 1.386 68 H HN 0.277 nan 8.280 nan 0.000 0.567 69 L N 1.831 122.744 121.223 -0.516 0.000 2.567 69 L HA 0.071 4.411 4.340 -0.000 0.000 0.225 69 L C 1.017 177.797 176.870 -0.150 0.000 1.119 69 L CA 0.022 54.643 54.840 -0.366 0.000 0.871 69 L CB 0.101 41.915 42.059 -0.408 0.000 1.036 69 L HN 0.207 nan 8.230 nan 0.000 0.459 70 S N -0.068 115.575 115.700 -0.095 0.000 2.645 70 S HA 0.528 4.998 4.470 -0.000 0.000 0.266 70 S C -0.342 174.248 174.600 -0.017 0.000 1.258 70 S CA -0.632 57.544 58.200 -0.039 0.000 0.990 70 S CB 1.326 64.517 63.200 -0.014 0.000 0.967 70 S HN 0.072 nan 8.310 nan 0.000 0.556 71 L N 1.498 122.720 121.223 -0.001 0.000 2.334 71 L HA 0.421 4.761 4.340 -0.000 0.000 0.276 71 L C -1.429 175.450 176.870 0.015 0.000 1.014 71 L CA -2.469 52.375 54.840 0.007 0.000 0.815 71 L CB 2.326 44.391 42.059 0.009 0.000 1.268 71 L HN 0.535 nan 8.230 nan 0.000 0.428 72 P HA -0.144 nan 4.420 nan 0.000 0.221 72 P C 0.257 177.564 177.300 0.013 0.000 1.150 72 P CA 1.306 64.415 63.100 0.014 0.000 0.800 72 P CB 0.273 31.980 31.700 0.012 0.000 0.787 73 D N -2.281 118.125 120.400 0.011 0.000 2.479 73 D HA 0.068 4.708 4.640 -0.000 0.000 0.221 73 D C 0.847 177.152 176.300 0.008 0.000 1.104 73 D CA 0.057 54.059 54.000 0.004 0.000 0.849 73 D CB 0.405 41.205 40.800 -0.000 0.000 1.072 73 D HN 0.121 nan 8.370 nan 0.000 0.502 74 R N 0.253 120.765 120.500 0.021 0.000 2.892 74 R HA 0.719 5.059 4.340 -0.000 0.000 0.265 74 R C -0.665 175.673 176.300 0.063 0.000 1.025 74 R CA -0.852 55.269 56.100 0.036 0.000 0.982 74 R CB 2.099 32.415 30.300 0.027 0.000 1.185 74 R HN 0.015 nan 8.270 nan 0.000 0.484 75 A N 1.139 124.021 122.820 0.102 0.000 2.340 75 A HA 0.413 4.733 4.320 -0.000 0.000 0.268 75 A C -0.274 177.343 177.584 0.055 0.000 1.100 75 A CA -0.445 51.657 52.037 0.108 0.000 0.803 75 A CB 0.792 19.899 19.000 0.178 0.000 1.043 75 A HN 0.363 nan 8.150 nan 0.000 0.488 76 V N 3.661 123.592 119.914 0.028 0.000 2.383 76 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 76 V C 0.152 176.241 176.094 -0.009 0.000 1.036 76 V CA -0.190 62.111 62.300 0.003 0.000 0.889 76 V CB 0.899 32.714 31.823 -0.013 0.000 0.985 76 V HN 0.719 nan 8.190 nan 0.000 0.459 77 L N 6.127 127.342 121.223 -0.013 0.000 2.349 77 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 77 L C 0.350 177.185 176.870 -0.058 0.000 1.115 77 L CA -0.190 54.630 54.840 -0.033 0.000 0.820 77 L CB 0.772 42.817 42.059 -0.024 0.000 1.135 77 L HN 0.567 nan 8.230 nan 0.000 0.445 78 R N 2.608 123.049 120.500 -0.098 0.000 2.371 78 R HA 0.531 4.871 4.340 -0.000 0.000 0.312 78 R C -1.296 174.864 176.300 -0.233 0.000 0.980 78 R CA -0.403 55.609 56.100 -0.147 0.000 0.867 78 R CB 1.866 32.071 30.300 -0.158 0.000 1.163 78 R HN 0.305 nan 8.270 nan 0.000 0.492 79 V N 3.253 123.065 119.914 -0.171 0.000 2.555 79 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 79 V C -0.188 175.837 176.094 -0.116 0.000 1.038 79 V CA -0.845 61.361 62.300 -0.155 0.000 0.887 79 V CB 1.939 33.721 31.823 -0.067 0.000 0.991 79 V HN 0.614 nan 8.190 nan 0.000 0.434 80 R N 3.222 123.663 120.500 -0.100 0.000 2.468 80 R HA 0.374 4.714 4.340 -0.000 0.000 0.302 80 R C -1.849 174.536 176.300 0.142 0.000 1.041 80 R CA -0.595 55.526 56.100 0.036 0.000 0.899 80 R CB 1.299 31.645 30.300 0.077 0.000 1.167 80 R HN 0.791 nan 8.270 nan 0.000 0.483 81 Y N 4.747 125.080 120.300 0.054 0.000 2.327 81 Y HA 0.320 4.870 4.550 -0.000 0.000 0.336 81 Y C -1.092 174.893 175.900 0.141 0.000 1.035 81 Y CA -0.069 58.073 58.100 0.070 0.000 1.165 81 Y CB 0.593 39.067 38.460 0.024 0.000 1.181 81 Y HN 0.555 nan 8.280 nan 0.000 0.494 82 H N 7.490 126.265 119.070 -0.492 0.000 2.974 82 H HA 0.408 4.964 4.556 -0.000 0.000 0.366 82 H C -1.586 173.479 175.328 -0.439 0.000 1.155 82 H CA -0.982 54.872 56.048 -0.323 0.000 1.186 82 H CB 1.599 31.293 29.762 -0.115 0.000 1.799 82 H HN 0.772 nan 8.280 nan 0.000 0.541 83 M N 3.731 122.755 119.600 -0.959 0.000 2.205 83 M HA 0.157 4.637 4.480 -0.000 0.000 0.344 83 M C 0.326 176.120 176.300 -0.843 0.000 1.085 83 M CA -0.969 53.909 55.300 -0.704 0.000 1.001 83 M CB 1.688 34.051 32.600 -0.394 0.000 1.626 83 M HN 0.654 nan 8.290 nan 0.000 0.442 84 T N 0.030 114.229 114.554 -0.593 0.000 2.930 84 T HA 0.175 4.525 4.350 -0.000 0.000 0.306 84 T C -2.058 172.255 174.700 -0.644 0.000 1.045 84 T CA -1.235 60.466 62.100 -0.665 0.000 1.134 84 T CB 0.335 68.620 68.868 -0.973 0.000 0.961 84 T HN 0.396 nan 8.240 nan 0.000 0.545 85 P HA -0.041 nan 4.420 nan 0.000 0.220 85 P C 0.641 177.836 177.300 -0.176 0.000 1.144 85 P CA 0.847 63.785 63.100 -0.271 0.000 0.800 85 P CB -0.228 31.399 31.700 -0.122 0.000 0.772 86 F N -2.287 117.651 119.950 -0.021 0.000 2.668 86 F HA 0.389 4.916 4.527 -0.000 0.000 0.297 86 F C 1.319 177.109 175.800 -0.017 0.000 1.124 86 F CA -0.457 57.536 58.000 -0.013 0.000 1.353 86 F CB -1.424 37.574 39.000 -0.004 0.000 0.992 86 F HN -0.163 nan 8.300 nan 0.000 0.524 87 S N -1.285 114.401 115.700 -0.023 0.000 2.501 87 S HA 0.114 4.584 4.470 -0.000 0.000 0.220 87 S C 0.871 175.486 174.600 0.025 0.000 0.997 87 S CA 0.503 58.706 58.200 0.005 0.000 0.919 87 S CB -0.825 62.309 63.200 -0.111 0.000 0.778 87 S HN 0.448 nan 8.310 nan 0.000 0.523 88 T N -1.255 113.309 114.554 0.017 0.000 2.927 88 T HA 0.538 4.888 4.350 -0.000 0.000 0.286 88 T C 0.042 174.764 174.700 0.037 0.000 1.040 88 T CA -0.519 61.591 62.100 0.017 0.000 1.010 88 T CB 1.138 70.002 68.868 -0.007 0.000 1.177 88 T HN -0.155 nan 8.240 nan 0.000 0.546 89 D N 0.130 120.549 120.400 0.031 0.000 2.097 89 D HA 0.032 4.672 4.640 -0.000 0.000 0.197 89 D C 0.545 176.865 176.300 0.032 0.000 0.984 89 D CA 1.146 55.167 54.000 0.035 0.000 0.826 89 D CB 0.139 40.959 40.800 0.033 0.000 0.973 89 D HN 0.573 nan 8.370 nan 0.000 0.460 90 E N 0.772 120.985 120.200 0.022 0.000 2.249 90 E HA 0.135 4.485 4.350 -0.000 0.000 0.280 90 E C -0.094 176.515 176.600 0.014 0.000 1.016 90 E CA -0.558 55.854 56.400 0.019 0.000 0.830 90 E CB 1.323 31.030 29.700 0.012 0.000 1.081 90 E HN 0.021 nan 8.360 nan 0.000 0.395 91 R N 2.149 122.661 120.500 0.020 0.000 2.446 91 R HA -0.009 4.330 4.340 -0.000 0.000 0.325 91 R C -0.330 175.967 176.300 -0.006 0.000 0.997 91 R CA 0.241 56.351 56.100 0.016 0.000 1.010 91 R CB -0.152 30.166 30.300 0.031 0.000 0.946 91 R HN 0.346 nan 8.270 nan 0.000 0.422 92 K N 4.851 125.231 120.400 -0.033 0.000 2.285 92 K HA 0.026 4.346 4.320 -0.000 0.000 0.286 92 K C 0.094 176.667 176.600 -0.046 0.000 1.072 92 K CA -0.527 55.733 56.287 -0.045 0.000 0.913 92 K CB 0.366 32.823 32.500 -0.072 0.000 1.067 92 K HN 0.753 nan 8.250 nan 0.000 0.479 93 N N 4.150 122.839 118.700 -0.017 0.000 2.219 93 N HA -0.064 4.676 4.740 -0.000 0.000 0.263 93 N C -1.223 174.295 175.510 0.014 0.000 1.269 93 N CA -1.063 51.988 53.050 0.001 0.000 0.831 93 N CB 1.236 39.729 38.487 0.010 0.000 1.059 93 N HN 0.450 nan 8.380 nan 0.000 0.475 94 P HA -0.053 nan 4.420 nan 0.000 0.219 94 P C -0.076 177.315 177.300 0.152 0.000 1.150 94 P CA 0.620 63.794 63.100 0.123 0.000 0.814 94 P CB -0.020 31.730 31.700 0.084 0.000 0.787 95 A N 1.907 124.771 122.820 0.074 0.000 2.546 95 A HA 0.255 4.575 4.320 -0.000 0.000 0.243 95 A C -2.043 175.588 177.584 0.078 0.000 1.063 95 A CA -0.739 51.333 52.037 0.058 0.000 0.757 95 A CB -1.221 17.799 19.000 0.034 0.000 0.991 95 A HN 0.120 nan 8.150 nan 0.000 0.503 96 P HA 0.177 nan 4.420 nan 0.000 0.267 96 P C -0.097 177.245 177.300 0.069 0.000 1.205 96 P CA 0.051 63.213 63.100 0.103 0.000 0.765 96 P CB 0.805 32.557 31.700 0.087 0.000 0.828 97 S N 2.822 118.564 115.700 0.071 0.000 2.646 97 S HA 0.325 4.795 4.470 -0.000 0.000 0.276 97 S C 1.227 175.848 174.600 0.035 0.000 1.222 97 S CA -0.809 57.416 58.200 0.042 0.000 1.014 97 S CB 1.353 64.573 63.200 0.032 0.000 0.991 97 S HN 0.296 nan 8.310 nan 0.000 0.533 98 R N 0.711 121.220 120.500 0.016 0.000 2.117 98 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 98 R C 2.448 178.745 176.300 -0.005 0.000 1.143 98 R CA 1.639 57.742 56.100 0.004 0.000 0.968 98 R CB -0.433 29.864 30.300 -0.004 0.000 0.863 98 R HN 0.715 nan 8.270 nan 0.000 0.444 99 R N 1.640 122.136 120.500 -0.008 0.000 2.092 99 R HA -0.134 4.205 4.340 -0.000 0.000 0.231 99 R C 1.524 177.803 176.300 -0.034 0.000 1.119 99 R CA 1.553 57.635 56.100 -0.031 0.000 0.970 99 R CB 0.004 30.287 30.300 -0.029 0.000 0.864 99 R HN 0.345 nan 8.270 nan 0.000 0.440 100 E N 0.274 120.501 120.200 0.044 0.000 2.106 100 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 100 E C 2.067 178.718 176.600 0.085 0.000 0.984 100 E CA 1.231 57.715 56.400 0.140 0.000 0.806 100 E CB -0.051 29.787 29.700 0.231 0.000 0.750 100 E HN 0.391 nan 8.360 nan 0.000 0.458 101 I N 1.143 121.741 120.570 0.046 0.000 2.252 101 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 101 I C 2.663 178.774 176.117 -0.010 0.000 1.102 101 I CA 1.064 62.379 61.300 0.026 0.000 1.385 101 I CB -0.117 37.895 38.000 0.020 0.000 1.064 101 I HN 0.118 nan 8.210 nan 0.000 0.414 102 E N 1.267 121.446 120.200 -0.035 0.000 2.047 102 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 102 E C 2.393 178.933 176.600 -0.100 0.000 0.987 102 E CA 1.173 57.537 56.400 -0.060 0.000 0.799 102 E CB -0.013 29.647 29.700 -0.066 0.000 0.752 102 E HN 0.446 nan 8.360 nan 0.000 0.449 103 L N 0.669 121.789 121.223 -0.172 0.000 2.079 103 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 103 L C 2.702 179.452 176.870 -0.201 0.000 1.081 103 L CA 1.089 55.744 54.840 -0.308 0.000 0.752 103 L CB -0.393 41.230 42.059 -0.727 0.000 0.896 103 L HN 0.136 nan 8.230 nan 0.000 0.433 104 S N -0.461 115.194 115.700 -0.076 0.000 2.356 104 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 104 S C 2.007 176.597 174.600 -0.017 0.000 1.032 104 S CA 1.302 59.510 58.200 0.014 0.000 1.005 104 S CB -0.154 63.084 63.200 0.063 0.000 0.867 104 S HN 0.317 nan 8.310 nan 0.000 0.449 105 K N 1.138 121.520 120.400 -0.029 0.000 2.097 105 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 105 K C 1.944 178.524 176.600 -0.034 0.000 1.050 105 K CA 1.065 57.336 56.287 -0.027 0.000 0.938 105 K CB -0.231 32.254 32.500 -0.025 0.000 0.718 105 K HN 0.224 nan 8.250 nan 0.000 0.442 106 V N 1.635 121.517 119.914 -0.053 0.000 2.358 106 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 106 V C 2.335 178.402 176.094 -0.044 0.000 1.047 106 V CA 1.515 63.783 62.300 -0.053 0.000 1.035 106 V CB -0.277 31.498 31.823 -0.079 0.000 0.658 106 V HN 0.271 nan 8.190 nan 0.000 0.452 107 I N -0.407 120.132 120.570 -0.052 0.000 2.226 107 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 107 I C 2.740 178.848 176.117 -0.015 0.000 1.100 107 I CA 1.584 62.867 61.300 -0.028 0.000 1.374 107 I CB -0.435 37.562 38.000 -0.005 0.000 1.057 107 I HN 0.206 nan 8.210 nan 0.000 0.413 108 R N 1.182 121.672 120.500 -0.016 0.000 2.070 108 R HA -0.191 4.149 4.340 -0.000 0.000 0.233 108 R C 2.146 178.439 176.300 -0.011 0.000 1.137 108 R CA 1.720 57.810 56.100 -0.017 0.000 0.945 108 R CB -0.161 30.126 30.300 -0.022 0.000 0.845 108 R HN 0.381 nan 8.270 nan 0.000 0.430 109 E N -0.230 119.963 120.200 -0.010 0.000 2.160 109 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 109 E C 1.868 178.469 176.600 0.002 0.000 0.991 109 E CA 1.091 57.489 56.400 -0.004 0.000 0.810 109 E CB -0.065 29.632 29.700 -0.004 0.000 0.742 109 E HN 0.454 nan 8.360 nan 0.000 0.466 110 A N 1.189 124.009 122.820 -0.000 0.000 1.858 110 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 110 A C 2.177 179.766 177.584 0.008 0.000 1.190 110 A CA 1.029 53.069 52.037 0.005 0.000 0.617 110 A CB -0.628 18.371 19.000 -0.002 0.000 0.827 110 A HN 0.142 nan 8.150 nan 0.000 0.443 111 L N -0.937 120.288 121.223 0.004 0.000 2.141 111 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 111 L C 2.513 179.391 176.870 0.014 0.000 1.094 111 L CA 1.393 56.238 54.840 0.009 0.000 0.763 111 L CB -0.505 41.556 42.059 0.002 0.000 0.908 111 L HN 0.484 nan 8.230 nan 0.000 0.437 112 E N -0.172 120.035 120.200 0.010 0.000 2.204 112 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 112 E C 2.192 178.803 176.600 0.017 0.000 0.990 112 E CA 1.381 57.790 56.400 0.014 0.000 0.821 112 E CB 0.093 29.798 29.700 0.008 0.000 0.750 112 E HN 0.519 nan 8.360 nan 0.000 0.477 113 S N -0.421 115.289 115.700 0.015 0.000 2.461 113 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 113 S C 1.881 176.492 174.600 0.019 0.000 1.005 113 S CA 0.514 58.723 58.200 0.015 0.000 0.942 113 S CB 0.475 63.684 63.200 0.014 0.000 0.776 113 S HN 0.252 nan 8.310 nan 0.000 0.514 114 A N 1.387 124.221 122.820 0.024 0.000 1.920 114 A HA 0.497 4.817 4.320 -0.000 0.000 0.209 114 A C 0.946 178.554 177.584 0.040 0.000 1.229 114 A CA 0.227 52.282 52.037 0.030 0.000 0.671 114 A CB -0.457 18.562 19.000 0.032 0.000 0.886 114 A HN 0.348 nan 8.150 nan 0.000 0.461 115 V N 1.881 121.822 119.914 0.044 0.000 2.572 115 V HA 0.096 4.215 4.120 -0.000 0.000 0.291 115 V C 0.162 176.299 176.094 0.072 0.000 1.039 115 V CA 0.041 62.381 62.300 0.065 0.000 1.055 115 V CB 0.887 32.749 31.823 0.065 0.000 0.969 115 V HN 0.425 nan 8.190 nan 0.000 0.482 116 L N 6.351 127.627 121.223 0.088 0.000 2.376 116 L HA 0.071 4.411 4.340 -0.000 0.000 0.250 116 L C 1.396 178.316 176.870 0.082 0.000 1.335 116 L CA -0.205 54.670 54.840 0.058 0.000 1.214 116 L CB 0.039 42.114 42.059 0.027 0.000 1.395 116 L HN 0.773 nan 8.230 nan 0.000 0.424 117 V N -1.909 118.059 119.914 0.091 0.000 2.759 117 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 117 V C 1.700 177.830 176.094 0.060 0.000 1.080 117 V CA 1.052 63.431 62.300 0.131 0.000 1.101 117 V CB -0.498 31.379 31.823 0.091 0.000 0.698 117 V HN 0.559 nan 8.190 nan 0.000 0.477 118 E N 0.566 120.761 120.200 -0.009 0.000 2.515 118 E HA 0.033 4.383 4.350 -0.000 0.000 0.201 118 E C 1.527 178.046 176.600 -0.136 0.000 1.071 118 E CA 0.482 56.853 56.400 -0.048 0.000 0.880 118 E CB -0.274 29.401 29.700 -0.041 0.000 0.828 118 E HN 0.512 nan 8.360 nan 0.000 0.540 119 L N -1.203 119.852 121.223 -0.280 0.000 2.477 119 L HA 0.147 4.487 4.340 -0.000 0.000 0.220 119 L C -0.041 176.349 176.870 -0.800 0.000 1.106 119 L CA 0.679 55.141 54.840 -0.629 0.000 0.851 119 L CB 0.294 41.764 42.059 -0.981 0.000 0.994 119 L HN 0.035 nan 8.230 nan 0.000 0.462 120 F N -0.097 119.856 119.950 0.006 0.000 2.531 120 F HA 0.401 4.928 4.527 -0.000 0.000 0.333 120 F C -2.297 173.506 175.800 0.005 0.000 1.292 120 F CA -2.349 55.656 58.000 0.007 0.000 1.184 120 F CB 0.178 39.183 39.000 0.009 0.000 1.426 120 F HN -0.162 nan 8.300 nan 0.000 0.559 121 P HA 0.197 nan 4.420 nan 0.000 0.274 121 P C 0.271 177.615 177.300 0.075 0.000 1.231 121 P CA -0.140 63.000 63.100 0.066 0.000 0.790 121 P CB 0.672 32.389 31.700 0.027 0.000 0.951 122 R N -2.185 118.348 120.500 0.054 0.000 3.953 122 R HA -0.117 4.223 4.340 -0.000 0.000 0.340 122 R C 0.378 176.707 176.300 0.048 0.000 1.195 122 R CA 1.428 57.554 56.100 0.043 0.000 0.929 122 R CB -3.112 27.211 30.300 0.038 0.000 1.402 122 R HN 0.766 nan 8.270 nan 0.000 0.540 123 T N -3.427 111.168 114.554 0.067 0.000 2.940 123 T HA 0.866 5.216 4.350 -0.000 0.000 0.288 123 T C -0.292 174.428 174.700 0.033 0.000 1.045 123 T CA -0.184 61.949 62.100 0.055 0.000 1.018 123 T CB 2.907 71.822 68.868 0.078 0.000 1.151 123 T HN 0.344 nan 8.240 nan 0.000 0.529 124 A N 1.511 124.337 122.820 0.010 0.000 2.356 124 A HA 0.753 5.073 4.320 -0.000 0.000 0.310 124 A C -0.644 176.929 177.584 -0.019 0.000 1.075 124 A CA -0.984 51.051 52.037 -0.003 0.000 0.746 124 A CB 0.662 19.659 19.000 -0.005 0.000 1.221 124 A HN 0.873 nan 8.150 nan 0.000 0.443 125 I N 2.659 123.211 120.570 -0.031 0.000 2.339 125 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 125 I C -0.834 175.257 176.117 -0.043 0.000 0.994 125 I CA -0.528 60.745 61.300 -0.044 0.000 1.191 125 I CB 1.585 39.544 38.000 -0.068 0.000 1.343 125 I HN 0.514 nan 8.210 nan 0.000 0.458 126 D N 6.784 127.182 120.400 -0.004 0.000 2.225 126 D HA 0.320 4.960 4.640 -0.000 0.000 0.248 126 D C -0.479 175.763 176.300 -0.096 0.000 1.096 126 D CA -0.154 53.801 54.000 -0.076 0.000 0.863 126 D CB 2.580 43.468 40.800 0.146 0.000 1.156 126 D HN 0.071 nan 8.370 nan 0.000 0.450 127 V N 3.576 123.328 119.914 -0.270 0.000 2.380 127 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 127 V C -0.557 175.377 176.094 -0.267 0.000 1.015 127 V CA -0.736 61.467 62.300 -0.161 0.000 0.834 127 V CB 0.294 32.062 31.823 -0.093 0.000 1.009 127 V HN 0.325 nan 8.190 nan 0.000 0.428 128 F N 2.104 122.097 119.950 0.071 0.000 2.421 128 F HA 0.673 5.200 4.527 -0.000 0.000 0.337 128 F C 0.762 176.589 175.800 0.046 0.000 1.105 128 F CA -0.275 57.769 58.000 0.074 0.000 1.049 128 F CB 2.058 41.130 39.000 0.119 0.000 1.139 128 F HN 0.269 nan 8.300 nan 0.000 0.479 129 T N 2.206 116.883 114.554 0.204 0.000 2.928 129 T HA 0.608 4.958 4.350 -0.000 0.000 0.296 129 T C -0.803 173.918 174.700 0.035 0.000 1.000 129 T CA -0.572 61.587 62.100 0.098 0.000 0.989 129 T CB 1.289 70.199 68.868 0.069 0.000 1.005 129 T HN 0.722 nan 8.240 nan 0.000 0.442 130 E N 2.973 123.181 120.200 0.013 0.000 2.224 130 E HA 0.656 5.005 4.350 -0.000 0.000 0.265 130 E C -0.993 175.549 176.600 -0.096 0.000 0.878 130 E CA -0.760 55.615 56.400 -0.042 0.000 0.759 130 E CB 1.106 30.831 29.700 0.043 0.000 1.164 130 E HN 0.597 nan 8.360 nan 0.000 0.414 131 I N 2.951 123.392 120.570 -0.216 0.000 2.337 131 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 131 I C 1.250 177.303 176.117 -0.107 0.000 1.046 131 I CA 0.002 61.209 61.300 -0.156 0.000 1.324 131 I CB 1.138 39.012 38.000 -0.211 0.000 1.409 131 I HN 0.763 nan 8.210 nan 0.000 0.494 132 L N 5.033 126.252 121.223 -0.007 0.000 2.354 132 L HA 0.199 4.539 4.340 -0.000 0.000 0.212 132 L C 0.444 177.374 176.870 0.100 0.000 1.091 132 L CA 0.435 55.318 54.840 0.072 0.000 0.828 132 L CB -0.227 41.910 42.059 0.129 0.000 0.973 132 L HN 0.560 nan 8.230 nan 0.000 0.461 133 Q N -0.192 119.646 119.800 0.063 0.000 2.271 133 Q HA 0.621 4.961 4.340 -0.000 0.000 0.268 133 Q C -1.244 174.781 176.000 0.042 0.000 1.021 133 Q CA -0.356 55.486 55.803 0.065 0.000 0.802 133 Q CB 2.908 31.692 28.738 0.077 0.000 1.282 133 Q HN 0.147 nan 8.270 nan 0.000 0.431 134 A N 1.939 124.778 122.820 0.030 0.000 2.287 134 A HA 0.490 4.810 4.320 -0.000 0.000 0.317 134 A C -0.588 177.016 177.584 0.033 0.000 1.220 134 A CA -0.274 51.780 52.037 0.028 0.000 0.835 134 A CB 0.618 19.624 19.000 0.011 0.000 1.180 134 A HN 0.671 nan 8.150 nan 0.000 0.500 135 D N 1.543 121.966 120.400 0.039 0.000 2.940 135 D HA 0.476 5.116 4.640 -0.000 0.000 0.366 135 D C 0.079 176.398 176.300 0.031 0.000 1.446 135 D CA 0.996 55.018 54.000 0.036 0.000 0.780 135 D CB 0.424 41.250 40.800 0.044 0.000 1.206 135 D HN 1.431 nan 8.370 nan 0.000 0.454 136 A N -1.218 121.616 122.820 0.023 0.000 2.435 136 A HA 0.294 4.614 4.320 -0.000 0.000 0.686 136 A C 1.239 178.834 177.584 0.018 0.000 0.138 136 A CA 0.521 52.565 52.037 0.012 0.000 0.024 136 A CB -1.377 17.625 19.000 0.003 0.000 3.974 136 A HN 1.207 nan 8.150 nan 0.000 0.548 137 G N -0.339 108.461 108.800 -0.000 0.000 2.155 137 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.257 137 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.257 137 G C 1.653 176.557 174.900 0.007 0.000 0.983 137 G CA 1.847 46.943 45.100 -0.008 0.000 0.676 137 G HN 2.607 nan 8.290 nan 0.000 0.528 138 S N 0.335 116.060 115.700 0.041 0.000 2.423 138 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 138 S C 2.226 176.927 174.600 0.168 0.000 1.014 138 S CA 1.409 59.672 58.200 0.106 0.000 0.965 138 S CB -0.304 62.987 63.200 0.151 0.000 0.785 138 S HN 1.011 nan 8.310 nan 0.000 0.495 139 R N 1.165 121.697 120.500 0.053 0.000 2.115 139 R HA 0.124 4.464 4.340 -0.000 0.000 0.230 139 R C 2.004 178.286 176.300 -0.030 0.000 1.111 139 R CA 1.229 57.306 56.100 -0.038 0.000 0.976 139 R CB -0.664 29.515 30.300 -0.202 0.000 0.870 139 R HN 0.428 nan 8.270 nan 0.000 0.445 140 L N 0.774 121.964 121.223 -0.056 0.000 2.127 140 L HA 0.001 4.341 4.340 -0.000 0.000 0.203 140 L C 2.432 179.191 176.870 -0.184 0.000 1.080 140 L CA 0.318 55.095 54.840 -0.105 0.000 0.768 140 L CB -0.100 41.896 42.059 -0.104 0.000 0.924 140 L HN -0.037 nan 8.230 nan 0.000 0.444 141 V N -0.823 118.996 119.914 -0.159 0.000 2.490 141 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 141 V C 2.709 178.705 176.094 -0.164 0.000 1.061 141 V CA 1.944 64.092 62.300 -0.254 0.000 1.064 141 V CB -0.354 31.451 31.823 -0.029 0.000 0.670 141 V HN 0.521 nan 8.190 nan 0.000 0.461 142 S N 0.089 115.778 115.700 -0.018 0.000 2.355 142 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 142 S C 1.989 176.592 174.600 0.003 0.000 1.031 142 S CA 1.852 60.081 58.200 0.048 0.000 0.993 142 S CB -0.318 63.013 63.200 0.219 0.000 0.859 142 S HN 0.422 nan 8.310 nan 0.000 0.453 143 L N 1.384 122.588 121.223 -0.031 0.000 2.046 143 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 143 L C 2.433 179.258 176.870 -0.074 0.000 1.077 143 L CA 2.031 56.846 54.840 -0.042 0.000 0.747 143 L CB -0.652 41.376 42.059 -0.052 0.000 0.896 143 L HN 0.406 nan 8.230 nan 0.000 0.432 144 M N -1.173 118.317 119.600 -0.184 0.000 2.132 144 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 144 M C 2.306 178.564 176.300 -0.070 0.000 1.065 144 M CA 1.548 56.721 55.300 -0.211 0.000 1.122 144 M CB -0.580 31.666 32.600 -0.589 0.000 1.365 144 M HN 0.431 nan 8.290 nan 0.000 0.411 145 A N 0.649 123.432 122.820 -0.063 0.000 1.908 145 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 145 A C 2.372 179.997 177.584 0.069 0.000 1.181 145 A CA 2.046 54.146 52.037 0.104 0.000 0.627 145 A CB -0.902 18.168 19.000 0.117 0.000 0.818 145 A HN 0.499 nan 8.150 nan 0.000 0.445 146 A N -0.968 121.871 122.820 0.032 0.000 1.858 146 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 146 A C 2.484 180.083 177.584 0.025 0.000 1.190 146 A CA 2.157 54.209 52.037 0.025 0.000 0.617 146 A CB -1.176 17.833 19.000 0.016 0.000 0.827 146 A HN 0.549 nan 8.150 nan 0.000 0.443 147 S N -0.517 115.198 115.700 0.025 0.000 2.365 147 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 147 S C 1.928 176.558 174.600 0.051 0.000 1.039 147 S CA 1.770 59.993 58.200 0.037 0.000 1.033 147 S CB -0.512 62.713 63.200 0.042 0.000 0.887 147 S HN 0.457 nan 8.310 nan 0.000 0.447 148 L N 0.759 122.025 121.223 0.070 0.000 2.093 148 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 148 L C 2.833 179.733 176.870 0.050 0.000 1.085 148 L CA 1.123 56.009 54.840 0.077 0.000 0.755 148 L CB -0.570 41.563 42.059 0.124 0.000 0.904 148 L HN 0.391 nan 8.230 nan 0.000 0.435 149 A N -0.111 122.733 122.820 0.041 0.000 1.969 149 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 149 A C 2.247 179.826 177.584 -0.009 0.000 1.169 149 A CA 1.244 53.288 52.037 0.011 0.000 0.635 149 A CB -0.559 18.443 19.000 0.003 0.000 0.810 149 A HN 0.340 nan 8.150 nan 0.000 0.445 150 L N -0.821 120.403 121.223 0.001 0.000 1.994 150 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 150 L C 3.131 180.005 176.870 0.006 0.000 1.071 150 L CA 1.144 55.981 54.840 -0.005 0.000 0.745 150 L CB -0.563 41.501 42.059 0.008 0.000 0.892 150 L HN 0.418 nan 8.230 nan 0.000 0.431 151 A N -0.208 122.625 122.820 0.022 0.000 1.940 151 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 151 A C 1.946 179.540 177.584 0.016 0.000 1.176 151 A CA 2.295 54.347 52.037 0.026 0.000 0.631 151 A CB -0.729 18.292 19.000 0.034 0.000 0.814 151 A HN 0.473 nan 8.150 nan 0.000 0.446 152 D N -0.294 120.112 120.400 0.011 0.000 2.117 152 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 152 D C 1.842 178.136 176.300 -0.010 0.000 0.987 152 D CA 1.379 55.381 54.000 0.003 0.000 0.829 152 D CB -0.193 40.608 40.800 0.002 0.000 0.961 152 D HN 0.350 nan 8.370 nan 0.000 0.460 153 A N -0.626 122.180 122.820 -0.023 0.000 2.239 153 A HA 0.325 4.645 4.320 -0.000 0.000 0.209 153 A C 1.771 179.340 177.584 -0.024 0.000 1.171 153 A CA 1.098 53.112 52.037 -0.038 0.000 0.768 153 A CB -0.848 18.114 19.000 -0.064 0.000 0.790 153 A HN 0.476 nan 8.150 nan 0.000 0.478 154 G N -0.848 107.951 108.800 -0.002 0.000 2.221 154 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.265 154 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.265 154 G C -0.012 174.908 174.900 0.034 0.000 1.041 154 G CA 0.408 45.519 45.100 0.018 0.000 0.807 154 G HN 0.503 nan 8.290 nan 0.000 0.502 155 I N 1.274 121.858 120.570 0.025 0.000 2.342 155 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 155 I C -1.731 174.451 176.117 0.109 0.000 1.010 155 I CA -2.424 58.910 61.300 0.056 0.000 1.308 155 I CB 1.390 39.381 38.000 -0.015 0.000 1.400 155 I HN -0.111 nan 8.210 nan 0.000 0.488 156 P HA 0.234 nan 4.420 nan 0.000 0.267 156 P C -0.891 176.474 177.300 0.108 0.000 1.205 156 P CA 0.133 63.310 63.100 0.129 0.000 0.765 156 P CB 0.517 32.295 31.700 0.131 0.000 0.828 157 M N 1.771 121.417 119.600 0.076 0.000 2.593 157 M HA 0.376 4.856 4.480 -0.000 0.000 0.290 157 M C 1.293 177.625 176.300 0.054 0.000 1.244 157 M CA -0.774 54.565 55.300 0.065 0.000 0.857 157 M CB 2.741 35.379 32.600 0.064 0.000 1.738 157 M HN 0.169 nan 8.290 nan 0.000 0.461 158 R N 0.275 120.801 120.500 0.044 0.000 2.096 158 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 158 R C 0.023 176.350 176.300 0.046 0.000 1.127 158 R CA 1.243 57.365 56.100 0.036 0.000 0.968 158 R CB 0.011 30.326 30.300 0.024 0.000 0.861 158 R HN 0.584 nan 8.270 nan 0.000 0.440 159 D N -2.287 118.148 120.400 0.058 0.000 2.710 159 D HA 0.232 4.872 4.640 -0.000 0.000 0.276 159 D C -1.214 175.153 176.300 0.111 0.000 1.267 159 D CA -0.626 53.428 54.000 0.090 0.000 0.772 159 D CB 0.880 41.713 40.800 0.055 0.000 1.299 159 D HN -0.182 nan 8.370 nan 0.000 0.421 160 L N 0.810 122.150 121.223 0.195 0.000 2.464 160 L HA 0.415 4.755 4.340 -0.000 0.000 0.264 160 L C 0.254 177.219 176.870 0.158 0.000 1.199 160 L CA -0.377 54.583 54.840 0.200 0.000 0.818 160 L CB 0.445 42.666 42.059 0.270 0.000 1.102 160 L HN 0.313 nan 8.230 nan 0.000 0.473 161 I N 1.711 122.349 120.570 0.113 0.000 2.339 161 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 161 I C -0.042 176.119 176.117 0.073 0.000 0.994 161 I CA -0.181 61.157 61.300 0.063 0.000 1.191 161 I CB 1.549 39.565 38.000 0.026 0.000 1.343 161 I HN 0.582 nan 8.210 nan 0.000 0.458 162 A N 4.689 127.549 122.820 0.066 0.000 2.355 162 A HA 0.970 5.290 4.320 -0.000 0.000 0.324 162 A C -0.219 177.375 177.584 0.016 0.000 1.117 162 A CA -0.577 51.502 52.037 0.071 0.000 0.785 162 A CB 1.644 20.738 19.000 0.157 0.000 1.254 162 A HN 0.818 nan 8.150 nan 0.000 0.453 163 G N -0.284 108.510 108.800 -0.009 0.000 2.759 163 G HA2 0.677 4.636 3.960 -0.000 0.000 0.297 163 G HA3 0.677 4.636 3.960 -0.000 0.000 0.297 163 G C -1.133 173.754 174.900 -0.020 0.000 1.434 163 G CA 0.100 45.188 45.100 -0.020 0.000 0.980 163 G HN 1.757 nan 8.290 nan 0.000 0.531 164 V N -1.150 118.758 119.914 -0.010 0.000 2.962 164 V HA 0.937 5.057 4.120 -0.000 0.000 0.313 164 V C 0.315 176.384 176.094 -0.042 0.000 1.099 164 V CA -1.092 61.203 62.300 -0.007 0.000 0.971 164 V CB 1.492 33.329 31.823 0.022 0.000 1.028 164 V HN 1.661 nan 8.190 nan 0.000 0.430 165 A N 2.191 124.986 122.820 -0.042 0.000 2.276 165 A HA 0.763 5.082 4.320 -0.000 0.000 0.300 165 A C -0.358 177.198 177.584 -0.048 0.000 1.235 165 A CA -0.493 51.502 52.037 -0.069 0.000 0.867 165 A CB 1.033 19.997 19.000 -0.061 0.000 1.137 165 A HN 1.400 nan 8.150 nan 0.000 0.527 166 V N 2.586 122.456 119.914 -0.073 0.000 2.630 166 V HA 0.897 5.017 4.120 -0.000 0.000 0.305 166 V C 0.531 176.597 176.094 -0.047 0.000 1.046 166 V CA 0.655 62.929 62.300 -0.043 0.000 0.934 166 V CB 1.937 33.739 31.823 -0.035 0.000 1.003 166 V HN 1.348 nan 8.190 nan 0.000 0.451 171 G N -0.416 108.403 108.800 0.031 0.000 2.194 171 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 171 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 171 G C 0.168 175.085 174.900 0.028 0.000 0.987 171 G CA 0.195 45.312 45.100 0.028 0.000 0.635 171 G HN 0.350 nan 8.290 nan 0.000 0.520 172 V N 1.886 121.817 119.914 0.028 0.000 2.435 172 V HA 0.595 4.715 4.120 -0.000 0.000 0.290 172 V C 0.774 176.886 176.094 0.029 0.000 1.030 172 V CA -0.804 61.512 62.300 0.027 0.000 0.881 172 V CB 1.756 33.593 31.823 0.024 0.000 0.983 172 V HN 0.299 nan 8.190 nan 0.000 0.445 173 I N 6.125 126.713 120.570 0.029 0.000 2.452 173 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 173 I C 0.082 176.215 176.117 0.027 0.000 1.079 173 I CA 0.428 61.745 61.300 0.029 0.000 1.387 173 I CB 0.401 38.420 38.000 0.031 0.000 1.404 173 I HN 0.575 nan 8.210 nan 0.000 0.522 174 I N 4.618 125.203 120.570 0.026 0.000 2.846 174 I HA 0.653 4.823 4.170 -0.000 0.000 0.307 174 I C -1.124 175.008 176.117 0.025 0.000 1.053 174 I CA -1.162 60.154 61.300 0.027 0.000 1.050 174 I CB 2.025 40.042 38.000 0.029 0.000 1.239 174 I HN 0.330 nan 8.210 nan 0.000 0.439 175 L N 3.567 124.809 121.223 0.031 0.000 2.322 175 L HA 0.574 4.914 4.340 -0.000 0.000 0.281 175 L C -0.903 175.990 176.870 0.037 0.000 1.014 175 L CA 0.320 55.180 54.840 0.033 0.000 0.815 175 L CB 1.165 43.250 42.059 0.044 0.000 1.247 175 L HN 0.809 nan 8.230 nan 0.000 0.421 176 D N 3.574 123.993 120.400 0.031 0.000 4.353 176 D HA -0.165 4.475 4.640 -0.000 0.000 0.242 176 D C -1.252 175.069 176.300 0.035 0.000 1.063 176 D CA 0.803 54.825 54.000 0.037 0.000 1.224 176 D CB -0.208 40.629 40.800 0.062 0.000 0.831 176 D HN 0.499 nan 8.370 nan 0.000 0.405 177 L N 2.680 123.916 121.223 0.023 0.000 2.375 177 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 177 L C 1.614 178.503 176.870 0.031 0.000 1.107 177 L CA -0.815 54.039 54.840 0.024 0.000 0.806 177 L CB 0.767 42.832 42.059 0.010 0.000 1.146 177 L HN 0.331 nan 8.230 nan 0.000 0.447 178 N N 0.627 119.350 118.700 0.039 0.000 2.262 178 N HA -0.059 4.681 4.740 -0.000 0.000 0.260 178 N C 0.849 176.379 175.510 0.033 0.000 1.305 178 N CA -0.320 52.756 53.050 0.043 0.000 0.913 178 N CB 0.686 39.206 38.487 0.055 0.000 1.116 178 N HN 0.662 nan 8.380 nan 0.000 0.512 179 E N -0.548 119.673 120.200 0.035 0.000 2.299 179 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 179 E C 0.810 177.426 176.600 0.026 0.000 0.998 179 E CA 0.816 57.226 56.400 0.017 0.000 0.851 179 E CB 0.183 29.895 29.700 0.020 0.000 0.795 179 E HN 0.575 nan 8.360 nan 0.000 0.492 180 T N 0.478 115.080 114.554 0.080 0.000 2.812 180 T HA -0.072 4.277 4.350 -0.000 0.000 0.264 180 T C 1.505 176.319 174.700 0.190 0.000 1.042 180 T CA 1.092 63.297 62.100 0.175 0.000 1.140 180 T CB -0.128 68.852 68.868 0.187 0.000 0.870 180 T HN 0.201 nan 8.240 nan 0.000 0.445 181 E N 0.872 121.140 120.200 0.114 0.000 2.152 181 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 181 E C 2.065 178.695 176.600 0.050 0.000 0.983 181 E CA 0.623 57.081 56.400 0.097 0.000 0.818 181 E CB -0.020 29.719 29.700 0.065 0.000 0.758 181 E HN 0.335 nan 8.360 nan 0.000 0.467 182 D N 0.433 120.837 120.400 0.006 0.000 2.117 182 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 182 D C 1.831 178.069 176.300 -0.104 0.000 0.982 182 D CA 0.910 54.885 54.000 -0.042 0.000 0.828 182 D CB 0.089 40.860 40.800 -0.049 0.000 0.967 182 D HN 0.154 nan 8.370 nan 0.000 0.464 183 M N -1.315 118.176 119.600 -0.182 0.000 2.447 183 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 183 M C 0.763 176.695 176.300 -0.614 0.000 1.095 183 M CA 0.846 55.878 55.300 -0.446 0.000 1.125 183 M CB 0.144 32.383 32.600 -0.603 0.000 1.389 183 M HN 0.068 nan 8.290 nan 0.000 0.459 184 W N -0.450 120.848 121.300 -0.003 0.000 2.871 184 W HA 0.339 4.999 4.660 -0.000 0.000 0.340 184 W C 1.077 177.595 176.519 -0.002 0.000 1.058 184 W CA -0.529 56.815 57.345 -0.002 0.000 1.633 184 W CB -0.158 29.302 29.460 0.000 0.000 1.067 184 W HN 0.098 nan 8.180 nan 0.000 0.554 185 G N 0.875 109.767 108.800 0.154 0.000 2.527 185 G HA2 0.335 4.295 3.960 -0.000 0.000 0.248 185 G HA3 0.335 4.295 3.960 -0.000 0.000 0.248 185 G C 0.904 175.842 174.900 0.064 0.000 1.231 185 G CA 0.299 45.458 45.100 0.098 0.000 0.838 185 G HN 0.209 nan 8.290 nan 0.000 0.570 186 E N -0.430 119.803 120.200 0.055 0.000 2.268 186 E HA 0.393 4.743 4.350 -0.000 0.000 0.195 186 E C 1.130 177.740 176.600 0.017 0.000 0.995 186 E CA 1.466 57.889 56.400 0.038 0.000 0.836 186 E CB -0.057 29.666 29.700 0.039 0.000 0.763 186 E HN 1.494 nan 8.360 nan 0.000 0.491 187 A N -0.151 122.676 122.820 0.010 0.000 2.594 187 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 187 A C -1.956 175.614 177.584 -0.023 0.000 1.071 187 A CA -0.035 51.997 52.037 -0.008 0.000 0.685 187 A CB 1.884 20.886 19.000 0.003 0.000 1.285 187 A HN 0.117 nan 8.150 nan 0.000 0.405 188 D N 1.006 121.377 120.400 -0.049 0.000 2.736 188 D HA 0.468 5.108 4.640 -0.000 0.000 0.243 188 D C -1.064 175.169 176.300 -0.112 0.000 1.304 188 D CA -0.005 53.954 54.000 -0.069 0.000 0.934 188 D CB 1.113 41.872 40.800 -0.067 0.000 1.382 188 D HN 0.522 nan 8.370 nan 0.000 0.571 189 M N 5.738 125.252 119.600 -0.144 0.000 1.987 189 M HA 0.400 4.880 4.480 -0.000 0.000 0.298 189 M C -2.764 173.355 176.300 -0.303 0.000 0.892 189 M CA -1.805 53.343 55.300 -0.254 0.000 0.885 189 M CB 1.764 34.209 32.600 -0.258 0.000 1.469 189 M HN 0.083 nan 8.290 nan 0.000 0.389 190 P HA 0.304 nan 4.420 nan 0.000 0.276 190 P C -1.136 175.954 177.300 -0.350 0.000 1.230 190 P CA 0.170 63.122 63.100 -0.247 0.000 0.776 190 P CB 0.839 32.429 31.700 -0.184 0.000 0.888 191 I N 2.011 122.437 120.570 -0.240 0.000 2.534 191 I HA 0.571 4.741 4.170 -0.000 0.000 0.288 191 I C -0.327 175.778 176.117 -0.021 0.000 1.077 191 I CA -0.880 60.324 61.300 -0.160 0.000 1.051 191 I CB 2.261 40.187 38.000 -0.123 0.000 1.234 191 I HN 0.285 nan 8.210 nan 0.000 0.425 192 A N 7.748 130.589 122.820 0.034 0.000 2.355 192 A HA 0.946 5.265 4.320 -0.000 0.000 0.317 192 A C -0.702 176.923 177.584 0.070 0.000 1.094 192 A CA -0.568 51.489 52.037 0.033 0.000 0.764 192 A CB 1.616 20.616 19.000 -0.001 0.000 1.230 192 A HN 0.699 nan 8.150 nan 0.000 0.448 193 M N 1.799 121.422 119.600 0.039 0.000 2.644 193 M HA 0.458 4.938 4.480 -0.000 0.000 0.304 193 M C -0.815 175.462 176.300 -0.039 0.000 1.215 193 M CA -0.329 54.981 55.300 0.017 0.000 0.871 193 M CB 2.287 34.888 32.600 0.003 0.000 1.740 193 M HN 0.683 nan 8.290 nan 0.000 0.464 194 M N 2.513 122.078 119.600 -0.059 0.000 2.289 194 M HA 0.225 4.705 4.480 -0.000 0.000 0.354 194 M C -1.904 174.267 176.300 -0.215 0.000 1.210 194 M CA -1.607 53.629 55.300 -0.106 0.000 1.174 194 M CB 0.518 33.090 32.600 -0.047 0.000 1.297 194 M HN 0.210 nan 8.290 nan 0.000 0.423 195 P HA -0.098 nan 4.420 nan 0.000 0.216 195 P C 1.051 178.118 177.300 -0.389 0.000 1.150 195 P CA 1.312 64.109 63.100 -0.505 0.000 0.837 195 P CB 0.269 31.392 31.700 -0.962 0.000 0.786 196 S N -1.108 114.354 115.700 -0.397 0.000 2.453 196 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 196 S C 1.529 176.081 174.600 -0.079 0.000 1.005 196 S CA 0.865 58.984 58.200 -0.136 0.000 0.949 196 S CB -0.673 62.535 63.200 0.012 0.000 0.774 196 S HN 0.144 nan 8.310 nan 0.000 0.510 197 L N 0.423 121.592 121.223 -0.091 0.000 2.616 197 L HA 0.297 4.637 4.340 -0.000 0.000 0.229 197 L C -0.125 176.706 176.870 -0.065 0.000 1.110 197 L CA -0.089 54.717 54.840 -0.058 0.000 0.884 197 L CB -0.458 41.577 42.059 -0.039 0.000 1.115 197 L HN 0.196 nan 8.230 nan 0.000 0.481 198 N N 0.797 119.443 118.700 -0.091 0.000 2.740 198 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 198 N C -0.475 174.998 175.510 -0.062 0.000 1.062 198 N CA 0.239 53.237 53.050 -0.087 0.000 0.704 198 N CB -0.511 37.924 38.487 -0.088 0.000 0.968 198 N HN 0.287 nan 8.380 nan 0.000 0.547 199 Q N 0.504 120.276 119.800 -0.047 0.000 2.333 199 Q HA 0.392 4.732 4.340 -0.000 0.000 0.265 199 Q C -0.415 175.593 176.000 0.015 0.000 0.989 199 Q CA -0.536 55.256 55.803 -0.018 0.000 0.842 199 Q CB 2.068 30.795 28.738 -0.017 0.000 1.262 199 Q HN 0.097 nan 8.270 nan 0.000 0.451 200 V N 2.971 122.914 119.914 0.049 0.000 2.408 200 V HA 0.103 4.223 4.120 -0.000 0.000 0.267 200 V C 1.167 177.314 176.094 0.088 0.000 1.047 200 V CA 0.270 62.639 62.300 0.115 0.000 0.937 200 V CB 1.064 33.004 31.823 0.196 0.000 0.999 200 V HN 0.825 nan 8.190 nan 0.000 0.472 201 T N 4.663 119.267 114.554 0.082 0.000 2.983 201 T HA 0.264 4.614 4.350 -0.000 0.000 0.250 201 T C 0.290 175.027 174.700 0.062 0.000 1.037 201 T CA 0.636 62.768 62.100 0.054 0.000 1.142 201 T CB 0.083 68.971 68.868 0.033 0.000 0.876 201 T HN 0.393 nan 8.240 nan 0.000 0.455 202 L N 0.768 122.041 121.223 0.084 0.000 2.408 202 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 202 L C -2.066 174.896 176.870 0.153 0.000 0.986 202 L CA -1.076 53.809 54.840 0.075 0.000 0.820 202 L CB 2.275 44.339 42.059 0.007 0.000 1.303 202 L HN 0.135 nan 8.230 nan 0.000 0.411 203 F N 3.600 123.527 119.950 -0.038 0.000 2.689 203 F HA 0.488 5.015 4.527 -0.000 0.000 0.332 203 F C -0.963 174.797 175.800 -0.067 0.000 1.209 203 F CA -0.065 57.899 58.000 -0.060 0.000 1.028 203 F CB 1.588 40.567 39.000 -0.035 0.000 1.291 203 F HN 0.480 nan 8.300 nan 0.000 0.500 204 Q N 4.276 123.836 119.800 -0.400 0.000 2.456 204 Q HA 0.770 5.110 4.340 -0.000 0.000 0.283 204 Q C -2.096 173.699 176.000 -0.340 0.000 1.084 204 Q CA -1.326 54.334 55.803 -0.238 0.000 0.801 204 Q CB 3.506 32.144 28.738 -0.165 0.000 1.434 204 Q HN 0.635 nan 8.270 nan 0.000 0.419 205 L N 1.756 122.872 121.223 -0.178 0.000 2.516 205 L HA 0.500 4.840 4.340 -0.000 0.000 0.267 205 L C -2.099 174.713 176.870 -0.096 0.000 0.957 205 L CA -0.167 54.583 54.840 -0.150 0.000 0.860 205 L CB 1.850 43.846 42.059 -0.105 0.000 1.265 205 L HN 0.750 nan 8.230 nan 0.000 0.403 206 N N 3.724 122.369 118.700 -0.093 0.000 2.372 206 N HA 0.949 5.689 4.740 -0.000 0.000 0.291 206 N C 0.059 175.535 175.510 -0.057 0.000 1.024 206 N CA -0.065 52.942 53.050 -0.071 0.000 0.873 206 N CB 2.181 40.623 38.487 -0.075 0.000 1.206 206 N HN 1.049 nan 8.380 nan 0.000 0.486 207 G N -0.112 108.662 108.800 -0.043 0.000 2.337 207 G HA2 0.128 4.088 3.960 -0.000 0.000 0.197 207 G HA3 0.128 4.088 3.960 -0.000 0.000 0.197 207 G C -1.407 173.481 174.900 -0.020 0.000 1.238 207 G CA -0.484 44.599 45.100 -0.028 0.000 1.119 207 G HN 0.829 nan 8.290 nan 0.000 0.514 208 S N -0.485 115.211 115.700 -0.006 0.000 2.547 208 S HA 0.842 5.312 4.470 -0.000 0.000 0.281 208 S C -0.407 174.203 174.600 0.016 0.000 1.118 208 S CA -0.319 57.881 58.200 0.000 0.000 0.947 208 S CB 0.975 64.177 63.200 0.004 0.000 1.053 208 S HN 0.721 nan 8.310 nan 0.000 0.482 209 M N 2.521 122.134 119.600 0.021 0.000 2.465 209 M HA 0.299 4.779 4.480 -0.000 0.000 0.284 209 M C -0.405 175.926 176.300 0.052 0.000 1.212 209 M CA -0.676 54.655 55.300 0.052 0.000 0.910 209 M CB 2.534 35.191 32.600 0.095 0.000 1.725 209 M HN 0.747 nan 8.290 nan 0.000 0.477 210 T N -1.504 113.093 114.554 0.071 0.000 2.904 210 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 210 T C -2.189 172.585 174.700 0.123 0.000 1.018 210 T CA -1.368 60.775 62.100 0.071 0.000 1.075 210 T CB 0.784 69.689 68.868 0.062 0.000 0.986 210 T HN 0.356 nan 8.240 nan 0.000 0.523 211 P HA -0.092 nan 4.420 nan 0.000 0.217 211 P C 0.891 178.348 177.300 0.262 0.000 1.148 211 P CA 1.018 64.231 63.100 0.189 0.000 0.828 211 P CB 0.069 31.838 31.700 0.115 0.000 0.783 212 D N -0.636 119.860 120.400 0.159 0.000 2.077 212 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 212 D C 1.956 178.328 176.300 0.120 0.000 0.986 212 D CA 1.045 55.117 54.000 0.120 0.000 0.829 212 D CB -0.716 40.131 40.800 0.078 0.000 0.983 212 D HN 0.241 nan 8.370 nan 0.000 0.453 213 E N -0.228 120.043 120.200 0.119 0.000 2.086 213 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 213 E C 2.018 178.706 176.600 0.147 0.000 1.012 213 E CA 0.864 57.331 56.400 0.110 0.000 0.812 213 E CB -0.296 29.464 29.700 0.101 0.000 0.743 213 E HN 0.259 nan 8.360 nan 0.000 0.453 214 F N 1.525 121.514 119.950 0.065 0.000 2.091 214 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 214 F C 2.264 178.159 175.800 0.159 0.000 1.103 214 F CA 1.674 59.729 58.000 0.092 0.000 1.228 214 F CB -0.129 38.927 39.000 0.092 0.000 0.984 214 F HN -0.207 nan 8.300 nan 0.000 0.477 215 R N -0.201 120.202 120.500 -0.161 0.000 2.115 215 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 215 R C 2.325 178.575 176.300 -0.082 0.000 1.111 215 R CA 1.569 57.537 56.100 -0.221 0.000 0.976 215 R CB -0.217 30.053 30.300 -0.050 0.000 0.870 215 R HN 0.496 nan 8.270 nan 0.000 0.445 216 Q N -0.495 119.295 119.800 -0.016 0.000 2.020 216 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 216 Q C 2.214 178.226 176.000 0.021 0.000 0.974 216 Q CA 1.424 57.232 55.803 0.008 0.000 0.829 216 Q CB -0.128 28.625 28.738 0.025 0.000 0.894 216 Q HN 0.320 nan 8.270 nan 0.000 0.433 217 A N 0.809 123.643 122.820 0.023 0.000 1.917 217 A HA -0.235 4.084 4.320 -0.000 0.000 0.219 217 A C 1.892 179.513 177.584 0.062 0.000 1.182 217 A CA 1.404 53.458 52.037 0.027 0.000 0.633 217 A CB -0.833 18.179 19.000 0.020 0.000 0.819 217 A HN 0.383 nan 8.150 nan 0.000 0.448 218 F N 1.186 121.053 119.950 -0.139 0.000 2.102 218 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 218 F C 1.829 177.582 175.800 -0.077 0.000 1.105 218 F CA 1.680 59.609 58.000 -0.118 0.000 1.239 218 F CB -0.699 38.139 39.000 -0.271 0.000 0.991 218 F HN 0.289 nan 8.300 nan 0.000 0.474 219 D N -0.134 120.334 120.400 0.113 0.000 2.149 219 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 219 D C 2.273 178.598 176.300 0.041 0.000 0.990 219 D CA 1.077 55.086 54.000 0.013 0.000 0.839 219 D CB -0.640 40.148 40.800 -0.020 0.000 0.948 219 D HN 0.273 nan 8.370 nan 0.000 0.460 220 L N 0.638 121.896 121.223 0.058 0.000 2.072 220 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 220 L C 2.083 178.993 176.870 0.067 0.000 1.079 220 L CA 1.549 56.420 54.840 0.052 0.000 0.752 220 L CB -0.753 41.331 42.059 0.043 0.000 0.906 220 L HN -0.017 nan 8.230 nan 0.000 0.436 221 A N -0.914 121.966 122.820 0.100 0.000 1.908 221 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 221 A C 2.272 179.924 177.584 0.114 0.000 1.181 221 A CA 2.148 54.250 52.037 0.108 0.000 0.627 221 A CB -1.213 17.866 19.000 0.131 0.000 0.818 221 A HN 0.313 nan 8.150 nan 0.000 0.445 222 V N 0.274 120.265 119.914 0.127 0.000 2.255 222 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 222 V C 2.489 178.604 176.094 0.034 0.000 1.051 222 V CA 2.524 64.861 62.300 0.062 0.000 1.018 222 V CB -0.743 31.076 31.823 -0.007 0.000 0.641 222 V HN 0.587 nan 8.190 nan 0.000 0.445 223 K N 0.104 120.523 120.400 0.033 0.000 2.063 223 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 223 K C 2.263 178.886 176.600 0.039 0.000 1.048 223 K CA 1.555 57.859 56.287 0.030 0.000 0.928 223 K CB -0.699 31.819 32.500 0.030 0.000 0.713 223 K HN 0.573 nan 8.250 nan 0.000 0.442 224 G N 1.633 110.463 108.800 0.049 0.000 2.421 224 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.216 224 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.216 224 G C 1.544 176.475 174.900 0.052 0.000 1.171 224 G CA 0.644 45.776 45.100 0.055 0.000 0.775 224 G HN 0.128 nan 8.290 nan 0.000 0.543 225 I N 1.148 121.750 120.570 0.053 0.000 2.194 225 I HA -0.239 3.931 4.170 -0.000 0.000 0.246 225 I C 2.541 178.699 176.117 0.067 0.000 1.093 225 I CA 1.003 62.336 61.300 0.054 0.000 1.355 225 I CB -0.198 37.826 38.000 0.040 0.000 1.046 225 I HN 0.085 nan 8.210 nan 0.000 0.413 226 N N 0.793 119.522 118.700 0.049 0.000 2.149 226 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 226 N C 1.860 177.419 175.510 0.082 0.000 1.019 226 N CA 1.449 54.543 53.050 0.074 0.000 0.857 226 N CB -0.286 38.225 38.487 0.041 0.000 0.997 226 N HN 0.378 nan 8.380 nan 0.000 0.426 227 I N 0.686 121.270 120.570 0.023 0.000 2.286 227 I HA -0.163 4.006 4.170 -0.000 0.000 0.245 227 I C 1.989 178.033 176.117 -0.122 0.000 1.104 227 I CA 0.694 61.956 61.300 -0.064 0.000 1.397 227 I CB -0.102 37.850 38.000 -0.079 0.000 1.072 227 I HN 0.021 nan 8.210 nan 0.000 0.417 228 I N -0.378 120.172 120.570 -0.034 0.000 2.226 228 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 228 I C 2.599 178.760 176.117 0.075 0.000 1.100 228 I CA 1.455 62.762 61.300 0.012 0.000 1.374 228 I CB -0.496 37.574 38.000 0.117 0.000 1.057 228 I HN 0.211 nan 8.210 nan 0.000 0.413 229 Y N 2.529 122.819 120.300 -0.018 0.000 2.165 229 Y HA -0.314 4.236 4.550 -0.000 0.000 0.286 229 Y C 2.344 178.227 175.900 -0.028 0.000 1.155 229 Y CA 1.719 59.815 58.100 -0.006 0.000 1.164 229 Y CB -0.523 37.934 38.460 -0.004 0.000 0.978 229 Y HN 0.215 nan 8.280 nan 0.000 0.513 230 N N 0.211 118.858 118.700 -0.087 0.000 2.149 230 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 230 N C 1.871 177.263 175.510 -0.198 0.000 1.019 230 N CA 1.736 54.679 53.050 -0.179 0.000 0.857 230 N CB -0.572 37.850 38.487 -0.108 0.000 0.997 230 N HN 0.423 nan 8.380 nan 0.000 0.426 231 L N 0.848 121.959 121.223 -0.187 0.000 2.109 231 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 231 L C 2.097 178.882 176.870 -0.142 0.000 1.086 231 L CA 0.876 55.604 54.840 -0.186 0.000 0.760 231 L CB -0.295 41.619 42.059 -0.242 0.000 0.910 231 L HN 0.163 nan 8.230 nan 0.000 0.437 232 E N -0.102 120.036 120.200 -0.104 0.000 2.031 232 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 232 E C 2.318 178.837 176.600 -0.134 0.000 0.994 232 E CA 0.770 57.134 56.400 -0.060 0.000 0.800 232 E CB -0.083 29.631 29.700 0.023 0.000 0.752 232 E HN 0.273 nan 8.360 nan 0.000 0.447 233 R N 0.686 121.022 120.500 -0.272 0.000 2.133 233 R HA -0.237 4.102 4.340 -0.000 0.000 0.245 233 R C 2.263 178.476 176.300 -0.145 0.000 1.137 233 R CA 1.973 57.915 56.100 -0.263 0.000 0.947 233 R CB -0.400 29.678 30.300 -0.369 0.000 0.865 233 R HN 0.218 nan 8.270 nan 0.000 0.437 234 E N -0.174 119.947 120.200 -0.131 0.000 2.385 234 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 234 E C 1.475 178.034 176.600 -0.068 0.000 1.013 234 E CA 0.895 57.242 56.400 -0.088 0.000 0.866 234 E CB 0.066 29.714 29.700 -0.086 0.000 0.832 234 E HN 0.283 nan 8.360 nan 0.000 0.500 235 A N 0.340 123.114 122.820 -0.078 0.000 2.066 235 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 235 A C 1.931 179.501 177.584 -0.022 0.000 1.157 235 A CA 0.849 52.853 52.037 -0.055 0.000 0.670 235 A CB -0.401 18.556 19.000 -0.071 0.000 0.804 235 A HN 0.356 nan 8.150 nan 0.000 0.453 236 L N -0.391 120.813 121.223 -0.031 0.000 2.109 236 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 236 L C 2.239 179.103 176.870 -0.010 0.000 1.086 236 L CA 1.873 56.704 54.840 -0.016 0.000 0.760 236 L CB -0.394 41.648 42.059 -0.028 0.000 0.910 236 L HN 0.323 nan 8.230 nan 0.000 0.437 237 K N -1.104 119.285 120.400 -0.019 0.000 2.007 237 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 237 K C 1.911 178.513 176.600 0.002 0.000 1.047 237 K CA 1.593 57.874 56.287 -0.010 0.000 0.937 237 K CB -0.276 32.214 32.500 -0.017 0.000 0.718 237 K HN 0.384 nan 8.250 nan 0.000 0.438 238 S N -0.017 115.686 115.700 0.005 0.000 2.556 238 S HA 0.171 4.641 4.470 -0.000 0.000 0.216 238 S C 0.620 175.253 174.600 0.055 0.000 0.970 238 S CA 0.125 58.340 58.200 0.026 0.000 0.912 238 S CB 0.347 63.562 63.200 0.026 0.000 0.790 238 S HN 0.152 nan 8.310 nan 0.000 0.504 239 K N -1.173 119.256 120.400 0.048 0.000 3.606 239 K HA -0.203 4.117 4.320 -0.000 0.000 0.289 239 K C -0.658 176.035 176.600 0.154 0.000 1.221 239 K CA 1.767 58.099 56.287 0.074 0.000 1.028 239 K CB -1.748 30.787 32.500 0.059 0.000 1.299 239 K HN 0.710 nan 8.250 nan 0.000 0.454 240 Y N -0.824 119.461 120.300 -0.026 0.000 2.401 240 Y HA 0.555 5.105 4.550 -0.000 0.000 0.330 240 Y C -1.485 174.394 175.900 -0.034 0.000 1.071 240 Y CA -1.094 56.988 58.100 -0.031 0.000 1.049 240 Y CB 1.796 40.243 38.460 -0.022 0.000 1.239 240 Y HN -0.222 nan 8.280 nan 0.000 0.437 241 V N 6.001 125.582 119.914 -0.555 0.000 2.686 241 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 241 V C -1.180 174.593 176.094 -0.536 0.000 1.065 241 V CA -0.823 61.217 62.300 -0.434 0.000 0.894 241 V CB 2.144 33.822 31.823 -0.241 0.000 1.004 241 V HN 0.753 nan 8.190 nan 0.000 0.424 242 E N 4.072 124.055 120.200 -0.362 0.000 2.191 242 E HA 0.508 4.858 4.350 -0.000 0.000 0.263 242 E C -1.672 174.921 176.600 -0.011 0.000 0.881 242 E CA -0.501 55.771 56.400 -0.214 0.000 0.757 242 E CB 2.633 32.221 29.700 -0.187 0.000 1.147 242 E HN 0.504 nan 8.360 nan 0.000 0.414 243 F N 2.376 122.239 119.950 -0.145 0.000 2.553 243 F HA 0.424 4.951 4.527 -0.000 0.000 0.335 243 F C -0.219 175.545 175.800 -0.060 0.000 1.148 243 F CA -0.658 57.287 58.000 -0.092 0.000 0.963 243 F CB 0.562 39.509 39.000 -0.088 0.000 1.217 243 F HN 0.335 nan 8.300 nan 0.000 0.441 244 K N 4.457 124.520 120.400 -0.562 0.000 2.326 244 K HA 0.221 4.541 4.320 -0.000 0.000 0.275 244 K C 0.216 176.339 176.600 -0.795 0.000 1.018 244 K CA -0.345 55.641 56.287 -0.502 0.000 0.962 244 K CB 0.053 32.366 32.500 -0.312 0.000 0.953 244 K HN 0.823 nan 8.250 nan 0.000 0.475 245 E N 1.109 121.065 120.200 -0.407 0.000 3.056 245 E HA -0.051 4.299 4.350 -0.000 0.000 0.264 245 E C 0.114 176.546 176.600 -0.279 0.000 0.899 245 E CA 1.342 57.583 56.400 -0.264 0.000 0.966 245 E CB 0.126 29.756 29.700 -0.116 0.000 0.913 245 E HN 0.693 nan 8.360 nan 0.000 0.522 246 E N 1.405 121.513 120.200 -0.153 0.000 2.423 246 E HA 0.469 4.819 4.350 -0.000 0.000 0.280 246 E C -0.631 176.020 176.600 0.085 0.000 1.030 246 E CA -0.779 55.600 56.400 -0.036 0.000 0.812 246 E CB 0.771 30.435 29.700 -0.061 0.000 1.313 246 E HN 0.340 nan 8.360 nan 0.000 0.456 247 G N 0.769 109.608 108.800 0.064 0.000 2.527 247 G HA2 0.425 4.384 3.960 -0.000 0.000 0.248 247 G HA3 0.425 4.384 3.960 -0.000 0.000 0.248 247 G C -0.112 174.842 174.900 0.090 0.000 1.231 247 G CA -0.283 44.858 45.100 0.069 0.000 0.838 247 G HN 0.349 nan 8.290 nan 0.000 0.570 248 V N 0.000 119.959 119.914 0.075 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.339 62.300 0.064 0.000 1.235 248 V CB 0.000 31.858 31.823 0.058 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556