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 2br2_1_J 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 KADGVIILDL 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 0.000 176.241 176.600 -0.599 0.000 1.382 8 E CA 0.000 56.314 56.400 -0.143 0.000 0.976 8 E CB 0.000 29.647 29.700 -0.089 0.000 0.812 9 R N 3.643 123.619 120.500 -0.873 0.000 2.523 9 R HA 0.161 4.501 4.340 0.000 0.000 0.281 9 R C -1.735 174.116 176.300 -0.749 0.000 0.969 9 R CA -0.345 55.011 56.100 -1.239 0.000 1.093 9 R CB -0.454 29.524 30.300 -0.536 0.000 0.917 9 R HN 0.409 nan 8.270 nan 0.000 0.408 10 P HA 0.159 nan 4.420 nan 0.000 0.281 10 P C -1.008 176.139 177.300 -0.254 0.000 1.264 10 P CA -0.818 62.047 63.100 -0.392 0.000 0.824 10 P CB 0.762 32.271 31.700 -0.320 0.000 1.092 11 K N 0.747 121.058 120.400 -0.149 0.000 2.451 11 K HA 0.085 4.405 4.320 0.000 0.000 0.280 11 K C 0.775 177.339 176.600 -0.060 0.000 1.020 11 K CA 0.170 56.405 56.287 -0.086 0.000 1.008 11 K CB -0.123 32.341 32.500 -0.060 0.000 0.917 11 K HN 0.377 nan 8.250 nan 0.000 0.478 12 L N 4.024 125.230 121.223 -0.028 0.000 2.388 12 L HA 0.190 4.530 4.340 0.000 0.000 0.209 12 L C 0.213 177.090 176.870 0.011 0.000 1.061 12 L CA -0.014 54.830 54.840 0.006 0.000 0.834 12 L CB 0.264 42.347 42.059 0.040 0.000 1.029 12 L HN 0.552 nan 8.230 nan 0.000 0.473 13 I N 0.969 121.543 120.570 0.007 0.000 2.330 13 I HA 0.210 4.380 4.170 0.000 0.000 0.289 13 I C -0.088 176.028 176.117 -0.001 0.000 1.001 13 I CA -0.041 61.263 61.300 0.007 0.000 1.193 13 I CB 1.225 39.232 38.000 0.012 0.000 1.345 13 I HN -0.049 nan 8.210 nan 0.000 0.461 14 L N 4.893 126.114 121.223 -0.002 0.000 2.472 14 L HA 0.201 4.541 4.340 0.000 0.000 0.260 14 L C 1.040 177.908 176.870 -0.004 0.000 1.209 14 L CA -0.617 54.220 54.840 -0.006 0.000 0.817 14 L CB 0.352 42.408 42.059 -0.006 0.000 1.106 14 L HN 0.603 nan 8.230 nan 0.000 0.479 15 D N -0.257 120.140 120.400 -0.006 0.000 2.392 15 D HA -0.151 4.489 4.640 0.000 0.000 0.228 15 D C 0.699 176.998 176.300 -0.002 0.000 1.003 15 D CA 0.447 54.444 54.000 -0.004 0.000 0.917 15 D CB -0.406 40.391 40.800 -0.005 0.000 0.890 15 D HN 0.622 nan 8.370 nan 0.000 0.532 16 D N -0.684 119.715 120.400 -0.001 0.000 2.424 16 D HA 0.154 4.794 4.640 0.000 0.000 0.220 16 D C 1.343 177.645 176.300 0.003 0.000 1.150 16 D CA 0.037 54.037 54.000 0.001 0.000 0.831 16 D CB -0.214 40.586 40.800 -0.000 0.000 0.981 16 D HN 0.184 nan 8.370 nan 0.000 0.500 17 G N 0.971 109.773 108.800 0.004 0.000 2.160 17 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 17 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 17 G C 0.016 174.922 174.900 0.009 0.000 1.008 17 G CA 0.345 45.449 45.100 0.007 0.000 0.724 17 G HN 0.448 nan 8.290 nan 0.000 0.514 18 K N -0.479 119.926 120.400 0.007 0.000 2.281 18 K HA 0.609 4.929 4.320 0.000 0.000 0.242 18 K C 0.833 177.439 176.600 0.011 0.000 0.971 18 K CA -1.041 55.251 56.287 0.010 0.000 0.834 18 K CB 1.585 34.089 32.500 0.007 0.000 1.181 18 K HN 0.187 nan 8.250 nan 0.000 0.435 19 R N -0.188 120.321 120.500 0.015 0.000 2.574 19 R HA 0.099 4.439 4.340 0.000 0.000 0.266 19 R C 1.464 177.775 176.300 0.017 0.000 1.157 19 R CA -0.033 56.078 56.100 0.020 0.000 1.187 19 R CB 0.255 30.572 30.300 0.027 0.000 1.179 19 R HN 0.803 nan 8.270 nan 0.000 0.600 20 T N -1.935 112.632 114.554 0.021 0.000 2.881 20 T HA -0.151 4.199 4.350 0.000 0.000 0.270 20 T C 1.032 175.743 174.700 0.020 0.000 1.068 20 T CA 1.565 63.676 62.100 0.018 0.000 1.131 20 T CB -0.302 68.581 68.868 0.025 0.000 0.871 20 T HN 0.709 nan 8.240 nan 0.000 0.479 21 D N 0.536 120.951 120.400 0.024 0.000 2.328 21 D HA 0.306 4.946 4.640 0.000 0.000 0.221 21 D C 1.577 177.886 176.300 0.016 0.000 1.072 21 D CA 0.360 54.373 54.000 0.022 0.000 0.850 21 D CB -0.574 40.243 40.800 0.029 0.000 0.922 21 D HN 0.575 nan 8.370 nan 0.000 0.516 22 G N 0.198 109.006 108.800 0.014 0.000 2.195 22 G HA2 -0.314 3.646 3.960 0.000 0.000 0.246 22 G HA3 -0.314 3.646 3.960 0.000 0.000 0.246 22 G C 0.377 175.283 174.900 0.010 0.000 0.984 22 G CA -0.163 44.943 45.100 0.009 0.000 0.633 22 G HN 0.434 nan 8.290 nan 0.000 0.525 23 R N 0.693 121.203 120.500 0.016 0.000 2.641 23 R HA 0.441 4.781 4.340 0.000 0.000 0.269 23 R C 0.673 176.985 176.300 0.019 0.000 1.074 23 R CA -0.056 56.056 56.100 0.019 0.000 1.133 23 R CB 0.534 30.851 30.300 0.028 0.000 1.029 23 R HN 0.241 nan 8.270 nan 0.000 0.488 24 K N 2.295 122.707 120.400 0.020 0.000 2.168 24 K HA 0.081 4.401 4.320 0.000 0.000 0.258 24 K C -1.618 174.997 176.600 0.025 0.000 1.010 24 K CA -1.540 54.760 56.287 0.020 0.000 0.929 24 K CB 0.567 33.078 32.500 0.019 0.000 0.998 24 K HN 0.266 nan 8.250 nan 0.000 0.479 25 P HA -0.195 nan 4.420 nan 0.000 0.218 25 P C 0.095 177.413 177.300 0.029 0.000 1.146 25 P CA 1.385 64.501 63.100 0.027 0.000 0.813 25 P CB 0.109 31.823 31.700 0.024 0.000 0.778 26 D N -1.402 119.015 120.400 0.030 0.000 2.427 26 D HA 0.026 4.666 4.640 0.000 0.000 0.224 26 D C -0.126 176.201 176.300 0.045 0.000 1.157 26 D CA -0.025 53.995 54.000 0.034 0.000 0.828 26 D CB -0.352 40.465 40.800 0.028 0.000 0.974 26 D HN 0.174 nan 8.370 nan 0.000 0.498 27 E N 0.564 120.793 120.200 0.048 0.000 2.171 27 E HA 0.391 4.741 4.350 0.000 0.000 0.271 27 E C -0.135 176.511 176.600 0.077 0.000 0.916 27 E CA -0.819 55.618 56.400 0.062 0.000 0.774 27 E CB 2.467 32.194 29.700 0.045 0.000 1.128 27 E HN 0.150 nan 8.360 nan 0.000 0.403 28 L N 2.835 124.127 121.223 0.116 0.000 2.436 28 L HA 0.299 4.639 4.340 0.000 0.000 0.265 28 L C 1.009 177.959 176.870 0.133 0.000 1.168 28 L CA -0.275 54.648 54.840 0.138 0.000 0.815 28 L CB 0.400 42.580 42.059 0.202 0.000 1.109 28 L HN 0.378 nan 8.230 nan 0.000 0.462 29 R N 0.483 121.056 120.500 0.122 0.000 2.738 29 R HA 0.144 4.484 4.340 0.000 0.000 0.275 29 R C 0.245 176.631 176.300 0.144 0.000 1.121 29 R CA -0.384 55.779 56.100 0.106 0.000 1.207 29 R CB 0.490 30.847 30.300 0.095 0.000 1.141 29 R HN 0.776 nan 8.270 nan 0.000 0.571 30 S N 0.436 116.193 115.700 0.095 0.000 2.572 30 S HA 0.213 4.683 4.470 0.000 0.000 0.279 30 S C 0.205 174.893 174.600 0.146 0.000 1.341 30 S CA -0.402 57.857 58.200 0.099 0.000 1.043 30 S CB 0.340 63.554 63.200 0.023 0.000 0.887 30 S HN 0.370 nan 8.310 nan 0.000 0.516 31 I N 1.524 122.205 120.570 0.186 0.000 2.509 31 I HA 0.533 4.703 4.170 0.000 0.000 0.293 31 I C -0.117 175.947 176.117 -0.089 0.000 1.020 31 I CA -0.547 60.788 61.300 0.058 0.000 1.088 31 I CB 2.111 40.145 38.000 0.057 0.000 1.267 31 I HN 0.712 nan 8.210 nan 0.000 0.430 32 K N 6.882 127.134 120.400 -0.247 0.000 2.482 32 K HA 0.731 5.051 4.320 0.000 0.000 0.251 32 K C -1.800 174.497 176.600 -0.506 0.000 0.936 32 K CA -0.451 55.640 56.287 -0.326 0.000 0.791 32 K CB 1.787 34.175 32.500 -0.188 0.000 1.213 32 K HN 0.545 nan 8.250 nan 0.000 0.428 33 I N 3.607 123.859 120.570 -0.531 0.000 2.569 33 I HA 0.317 4.487 4.170 0.000 0.000 0.290 33 I C -0.935 175.005 176.117 -0.295 0.000 1.088 33 I CA -0.637 60.384 61.300 -0.465 0.000 1.047 33 I CB 2.194 39.903 38.000 -0.486 0.000 1.237 33 I HN 0.690 nan 8.210 nan 0.000 0.421 34 E N 6.236 126.373 120.200 -0.105 0.000 2.356 34 E HA 0.736 5.086 4.350 0.000 0.000 0.275 34 E C -1.995 174.634 176.600 0.049 0.000 0.904 34 E CA -0.889 55.532 56.400 0.036 0.000 0.757 34 E CB 2.608 32.453 29.700 0.241 0.000 1.232 34 E HN 0.281 nan 8.360 nan 0.000 0.442 35 L N 1.154 122.411 121.223 0.056 0.000 2.322 35 L HA 0.629 4.969 4.340 0.000 0.000 0.269 35 L C 0.949 177.841 176.870 0.037 0.000 1.012 35 L CA 0.533 55.397 54.840 0.041 0.000 0.815 35 L CB 1.739 43.815 42.059 0.029 0.000 1.295 35 L HN 0.957 nan 8.230 nan 0.000 0.438 36 G N 1.063 109.875 108.800 0.020 0.000 2.273 36 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 36 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 36 G C 0.605 175.513 174.900 0.014 0.000 1.047 36 G CA 0.507 45.613 45.100 0.009 0.000 0.869 36 G HN 0.533 nan 8.290 nan 0.000 0.502 37 V N -0.680 119.247 119.914 0.021 0.000 3.235 37 V HA 0.358 4.478 4.120 0.000 0.000 0.259 37 V C 1.301 177.407 176.094 0.020 0.000 1.133 37 V CA 1.183 63.499 62.300 0.028 0.000 1.128 37 V CB 0.007 31.857 31.823 0.045 0.000 0.757 37 V HN 0.418 nan 8.190 nan 0.000 0.469 38 L N 0.274 121.503 121.223 0.009 0.000 2.313 38 L HA 0.426 4.766 4.340 0.000 0.000 0.283 38 L C 0.931 177.800 176.870 -0.002 0.000 1.013 38 L CA -0.570 54.274 54.840 0.008 0.000 0.816 38 L CB 1.573 43.635 42.059 0.005 0.000 1.236 38 L HN -0.084 nan 8.230 nan 0.000 0.419 39 K N 1.083 121.489 120.400 0.010 0.000 2.062 39 K HA 0.012 4.332 4.320 0.000 0.000 0.205 39 K C 1.228 177.836 176.600 0.014 0.000 1.051 39 K CA 1.221 57.513 56.287 0.008 0.000 0.941 39 K CB 0.073 32.580 32.500 0.011 0.000 0.719 39 K HN 0.442 nan 8.250 nan 0.000 0.440 40 N N 0.268 118.989 118.700 0.036 0.000 2.314 40 N HA 0.106 4.846 4.740 0.000 0.000 0.200 40 N C -0.450 175.128 175.510 0.115 0.000 1.135 40 N CA 0.138 53.230 53.050 0.070 0.000 0.835 40 N CB 0.680 39.216 38.487 0.081 0.000 0.989 40 N HN 0.063 nan 8.380 nan 0.000 0.478 41 A N 0.021 122.834 122.820 -0.011 0.000 2.322 41 A HA 0.390 4.710 4.320 0.000 0.000 0.327 41 A C 0.534 177.995 177.584 -0.205 0.000 1.134 41 A CA -0.575 51.303 52.037 -0.265 0.000 0.831 41 A CB 1.328 20.035 19.000 -0.488 0.000 1.288 41 A HN -0.072 nan 8.150 nan 0.000 0.472 42 D N 0.066 120.297 120.400 -0.282 0.000 2.234 42 D HA 0.191 4.831 4.640 0.000 0.000 0.205 42 D C 0.775 176.998 176.300 -0.128 0.000 0.962 42 D CA 1.770 55.683 54.000 -0.145 0.000 0.855 42 D CB 0.391 41.126 40.800 -0.108 0.000 0.951 42 D HN 0.714 nan 8.370 nan 0.000 0.500 43 G N -0.574 108.121 108.800 -0.174 0.000 2.742 43 G HA2 0.496 4.456 3.960 0.000 0.000 0.296 43 G HA3 0.496 4.456 3.960 0.000 0.000 0.296 43 G C -1.325 173.508 174.900 -0.111 0.000 1.436 43 G CA -0.443 44.594 45.100 -0.105 0.000 0.928 43 G HN 0.042 nan 8.290 nan 0.000 0.520 44 S N -1.075 114.595 115.700 -0.051 0.000 2.537 44 S HA 0.928 5.398 4.470 0.000 0.000 0.271 44 S C -0.632 173.980 174.600 0.020 0.000 1.148 44 S CA -0.297 57.890 58.200 -0.022 0.000 0.868 44 S CB 1.786 64.971 63.200 -0.026 0.000 1.115 44 S HN 2.339 nan 8.310 nan 0.000 0.461 45 A N 1.516 124.366 122.820 0.049 0.000 2.549 45 A HA 0.814 5.134 4.320 0.000 0.000 0.297 45 A C -1.323 176.321 177.584 0.099 0.000 1.061 45 A CA -0.790 51.292 52.037 0.075 0.000 0.690 45 A CB 1.041 20.100 19.000 0.098 0.000 1.287 45 A HN 0.865 nan 8.150 nan 0.000 0.402 46 I N 1.383 122.009 120.570 0.094 0.000 2.354 46 I HA 0.446 4.616 4.170 0.000 0.000 0.292 46 I C -1.029 175.160 176.117 0.120 0.000 0.989 46 I CA -0.294 61.072 61.300 0.111 0.000 1.188 46 I CB 1.494 39.545 38.000 0.085 0.000 1.342 46 I HN 0.660 nan 8.210 nan 0.000 0.457 47 F N 5.422 125.392 119.950 0.033 0.000 2.507 47 F HA 0.458 4.985 4.527 0.000 0.000 0.325 47 F C -0.362 175.456 175.800 0.030 0.000 1.116 47 F CA -0.363 57.651 58.000 0.023 0.000 0.930 47 F CB 1.428 40.444 39.000 0.026 0.000 1.146 47 F HN 0.407 nan 8.300 nan 0.000 0.447 48 E N 6.824 127.108 120.200 0.140 0.000 2.191 48 E HA 0.361 4.711 4.350 0.000 0.000 0.263 48 E C -0.968 175.775 176.600 0.240 0.000 0.881 48 E CA -0.741 55.770 56.400 0.185 0.000 0.757 48 E CB 2.249 31.981 29.700 0.053 0.000 1.147 48 E HN 0.517 nan 8.360 nan 0.000 0.414 49 M N 2.685 122.461 119.600 0.294 0.000 2.078 49 M HA 0.275 4.755 4.480 0.000 0.000 0.320 49 M C 0.756 177.142 176.300 0.142 0.000 0.969 49 M CA -0.092 55.349 55.300 0.234 0.000 0.929 49 M CB 1.246 33.991 32.600 0.242 0.000 1.504 49 M HN 0.894 nan 8.290 nan 0.000 0.419 50 G N 4.014 112.881 108.800 0.113 0.000 2.665 50 G HA2 -0.356 3.604 3.960 0.000 0.000 0.326 50 G HA3 -0.356 3.604 3.960 0.000 0.000 0.326 50 G C 0.601 175.547 174.900 0.076 0.000 1.231 50 G CA 0.674 45.823 45.100 0.081 0.000 0.992 50 G HN 0.707 nan 8.290 nan 0.000 0.549 51 N N 1.316 120.058 118.700 0.071 0.000 2.280 51 N HA 0.146 4.886 4.740 0.000 0.000 0.192 51 N C 0.457 176.012 175.510 0.076 0.000 1.109 51 N CA 0.905 53.995 53.050 0.067 0.000 0.855 51 N CB 0.304 38.825 38.487 0.057 0.000 0.974 51 N HN 0.479 nan 8.380 nan 0.000 0.482 52 T N 1.831 116.437 114.554 0.087 0.000 2.749 52 T HA 0.290 4.640 4.350 0.000 0.000 0.295 52 T C 0.141 174.913 174.700 0.120 0.000 0.936 52 T CA -0.054 62.102 62.100 0.092 0.000 1.060 52 T CB 0.762 69.682 68.868 0.086 0.000 0.904 52 T HN -0.018 nan 8.240 nan 0.000 0.500 53 K N 1.978 122.444 120.400 0.109 0.000 2.471 53 K HA 0.736 5.056 4.320 0.000 0.000 0.252 53 K C -0.971 175.698 176.600 0.114 0.000 0.938 53 K CA -0.835 55.527 56.287 0.126 0.000 0.796 53 K CB 2.409 34.974 32.500 0.108 0.000 1.161 53 K HN 0.594 nan 8.250 nan 0.000 0.425 54 A N 3.252 126.156 122.820 0.140 0.000 2.401 54 A HA 0.734 5.054 4.320 0.000 0.000 0.310 54 A C -1.349 176.312 177.584 0.130 0.000 1.075 54 A CA -0.811 51.294 52.037 0.115 0.000 0.746 54 A CB 1.089 20.153 19.000 0.107 0.000 1.277 54 A HN 0.826 nan 8.150 nan 0.000 0.425 55 I N 1.118 121.753 120.570 0.109 0.000 2.474 55 I HA 0.736 4.906 4.170 0.000 0.000 0.294 55 I C -0.088 176.096 176.117 0.113 0.000 1.005 55 I CA -0.565 60.801 61.300 0.110 0.000 1.113 55 I CB 1.676 39.736 38.000 0.100 0.000 1.289 55 I HN 0.817 nan 8.210 nan 0.000 0.436 56 A N 5.995 128.880 122.820 0.109 0.000 2.386 56 A HA 0.928 5.248 4.320 0.000 0.000 0.311 56 A C -1.197 176.438 177.584 0.085 0.000 1.068 56 A CA -0.476 51.628 52.037 0.112 0.000 0.743 56 A CB 1.588 20.647 19.000 0.098 0.000 1.258 56 A HN 0.876 nan 8.150 nan 0.000 0.429 57 A N 1.325 124.213 122.820 0.114 0.000 2.371 57 A HA 0.726 5.046 4.320 0.000 0.000 0.311 57 A C -1.059 176.511 177.584 -0.024 0.000 1.068 57 A CA -0.482 51.553 52.037 -0.004 0.000 0.744 57 A CB 1.443 20.462 19.000 0.033 0.000 1.239 57 A HN 1.197 nan 8.150 nan 0.000 0.435 58 V N 2.374 122.141 119.914 -0.245 0.000 2.448 58 V HA 0.377 4.497 4.120 0.000 0.000 0.295 58 V C -1.443 174.397 176.094 -0.423 0.000 1.025 58 V CA -0.319 61.882 62.300 -0.164 0.000 0.859 58 V CB 1.199 32.964 31.823 -0.095 0.000 0.988 58 V HN 0.757 nan 8.190 nan 0.000 0.431 59 Y N 3.086 123.446 120.300 0.101 0.000 2.417 59 Y HA 0.601 5.151 4.550 0.000 0.000 0.336 59 Y C 1.113 177.019 175.900 0.010 0.000 0.961 59 Y CA -0.411 57.725 58.100 0.061 0.000 1.215 59 Y CB 1.242 39.759 38.460 0.095 0.000 1.120 59 Y HN 0.768 nan 8.280 nan 0.000 0.499 60 G N 3.662 112.481 108.800 0.032 0.000 2.744 60 G HA2 0.142 4.102 3.960 0.000 0.000 0.257 60 G HA3 0.142 4.102 3.960 0.000 0.000 0.257 60 G C -2.608 172.234 174.900 -0.097 0.000 1.244 60 G CA -1.167 43.893 45.100 -0.068 0.000 0.916 60 G HN 0.334 nan 8.290 nan 0.000 0.564 61 P HA 0.181 nan 4.420 nan 0.000 0.263 61 P C -0.518 176.719 177.300 -0.106 0.000 1.195 61 P CA 0.580 63.520 63.100 -0.267 0.000 0.762 61 P CB 0.358 31.669 31.700 -0.647 0.000 0.799 62 K N 1.145 121.522 120.400 -0.039 0.000 2.527 62 K HA 0.407 4.727 4.320 0.000 0.000 0.260 62 K C -0.782 175.827 176.600 0.015 0.000 0.937 62 K CA -1.008 55.279 56.287 0.001 0.000 0.826 62 K CB 1.748 34.259 32.500 0.019 0.000 1.359 62 K HN 0.182 nan 8.250 nan 0.000 0.434 63 E N 1.971 122.184 120.200 0.021 0.000 2.502 63 E HA -0.094 4.256 4.350 0.000 0.000 0.261 63 E C -0.677 175.931 176.600 0.014 0.000 0.974 63 E CA 0.519 56.932 56.400 0.021 0.000 0.936 63 E CB 0.573 30.285 29.700 0.021 0.000 0.926 63 E HN 0.380 nan 8.360 nan 0.000 0.459 64 M N 2.930 122.535 119.600 0.008 0.000 2.209 64 M HA 0.120 4.600 4.480 0.000 0.000 0.355 64 M C 1.548 177.841 176.300 -0.012 0.000 1.171 64 M CA -0.012 55.285 55.300 -0.004 0.000 1.069 64 M CB 0.850 33.441 32.600 -0.015 0.000 1.622 64 M HN 0.917 nan 8.290 nan 0.000 0.459 65 H N 3.644 122.706 119.070 -0.013 0.000 2.385 65 H HA -0.087 4.469 4.556 0.000 0.000 0.291 65 H C -1.557 173.764 175.328 -0.013 0.000 1.073 65 H CA 1.956 57.997 56.048 -0.010 0.000 1.142 65 H CB -2.929 26.827 29.762 -0.010 0.000 1.377 65 H HN 0.618 nan 8.280 nan 0.000 0.567 66 P HA 0.375 nan 4.420 nan 0.000 0.295 66 P C 0.356 177.597 177.300 -0.099 0.000 1.354 66 P CA -0.360 62.719 63.100 -0.035 0.000 0.814 66 P CB 1.345 33.016 31.700 -0.048 0.000 0.935 67 R N 2.539 123.038 120.500 -0.001 0.000 2.127 67 R HA -0.195 4.145 4.340 0.000 0.000 0.238 67 R C 2.103 178.397 176.300 -0.010 0.000 1.134 67 R CA 1.473 57.573 56.100 0.000 0.000 0.975 67 R CB -0.336 29.987 30.300 0.038 0.000 0.865 67 R HN 0.639 nan 8.270 nan 0.000 0.447 68 H N -0.474 118.602 119.070 0.010 0.000 2.518 68 H HA -0.101 4.455 4.556 0.000 0.000 0.289 68 H C 1.505 176.839 175.328 0.009 0.000 1.051 68 H CA 0.991 57.045 56.048 0.009 0.000 1.280 68 H CB -0.198 29.568 29.762 0.007 0.000 1.380 68 H HN 0.309 nan 8.280 nan 0.000 0.566 69 L N 1.904 122.832 121.223 -0.492 0.000 2.558 69 L HA 0.048 4.388 4.340 0.000 0.000 0.225 69 L C 1.119 177.912 176.870 -0.128 0.000 1.128 69 L CA 0.061 54.712 54.840 -0.314 0.000 0.868 69 L CB 0.072 41.908 42.059 -0.371 0.000 1.006 69 L HN 0.248 nan 8.230 nan 0.000 0.454 70 S N -0.198 115.451 115.700 -0.086 0.000 2.681 70 S HA 0.588 5.058 4.470 0.000 0.000 0.270 70 S C -0.388 174.208 174.600 -0.007 0.000 1.209 70 S CA -0.656 57.525 58.200 -0.032 0.000 0.988 70 S CB 1.401 64.592 63.200 -0.015 0.000 1.006 70 S HN 0.073 nan 8.310 nan 0.000 0.558 71 L N 0.972 122.200 121.223 0.008 0.000 2.362 71 L HA 0.463 4.803 4.340 0.000 0.000 0.271 71 L C -1.643 175.239 176.870 0.020 0.000 1.002 71 L CA -2.345 52.504 54.840 0.015 0.000 0.818 71 L CB 2.565 44.634 42.059 0.016 0.000 1.298 71 L HN 0.527 nan 8.230 nan 0.000 0.420 72 P HA -0.084 nan 4.420 nan 0.000 0.227 72 P C 0.207 177.517 177.300 0.016 0.000 1.161 72 P CA 0.973 64.083 63.100 0.018 0.000 0.788 72 P CB 0.310 32.019 31.700 0.015 0.000 0.822 73 D N -1.675 118.733 120.400 0.014 0.000 2.449 73 D HA 0.081 4.721 4.640 0.000 0.000 0.210 73 D C 0.742 177.048 176.300 0.010 0.000 1.094 73 D CA 0.093 54.097 54.000 0.007 0.000 0.846 73 D CB 0.505 41.306 40.800 0.003 0.000 1.003 73 D HN 0.120 nan 8.370 nan 0.000 0.504 74 R N -0.191 120.324 120.500 0.026 0.000 2.799 74 R HA 0.697 5.037 4.340 0.000 0.000 0.270 74 R C -1.000 175.342 176.300 0.071 0.000 1.010 74 R CA -0.864 55.261 56.100 0.042 0.000 0.916 74 R CB 2.105 32.425 30.300 0.032 0.000 1.228 74 R HN 0.026 nan 8.270 nan 0.000 0.469 75 A N 1.097 123.983 122.820 0.110 0.000 2.322 75 A HA 0.482 4.802 4.320 0.000 0.000 0.269 75 A C -0.288 177.333 177.584 0.061 0.000 1.094 75 A CA -0.426 51.678 52.037 0.112 0.000 0.807 75 A CB 0.806 19.910 19.000 0.173 0.000 1.047 75 A HN 0.328 nan 8.150 nan 0.000 0.487 76 V N 3.018 122.953 119.914 0.036 0.000 2.407 76 V HA 0.225 4.345 4.120 0.000 0.000 0.278 76 V C 0.075 176.171 176.094 0.004 0.000 1.037 76 V CA -0.216 62.091 62.300 0.012 0.000 0.900 76 V CB 1.009 32.830 31.823 -0.004 0.000 0.983 76 V HN 0.688 nan 8.190 nan 0.000 0.459 77 L N 6.160 127.381 121.223 -0.003 0.000 2.305 77 L HA 0.526 4.866 4.340 0.000 0.000 0.281 77 L C 0.184 177.027 176.870 -0.046 0.000 1.085 77 L CA -0.351 54.477 54.840 -0.020 0.000 0.813 77 L CB 0.982 43.032 42.059 -0.014 0.000 1.157 77 L HN 0.578 nan 8.230 nan 0.000 0.436 78 R N 2.565 123.019 120.500 -0.077 0.000 2.360 78 R HA 0.595 4.935 4.340 0.000 0.000 0.318 78 R C -1.214 174.957 176.300 -0.215 0.000 0.950 78 R CA -0.430 55.593 56.100 -0.128 0.000 0.837 78 R CB 2.099 32.320 30.300 -0.132 0.000 1.165 78 R HN 0.305 nan 8.270 nan 0.000 0.458 79 V N 3.177 122.982 119.914 -0.182 0.000 2.604 79 V HA 0.522 4.642 4.120 0.000 0.000 0.305 79 V C -0.275 175.721 176.094 -0.164 0.000 1.043 79 V CA -0.877 61.315 62.300 -0.181 0.000 0.888 79 V CB 2.014 33.790 31.823 -0.078 0.000 0.995 79 V HN 0.623 nan 8.190 nan 0.000 0.429 80 R N 2.902 123.295 120.500 -0.177 0.000 2.409 80 R HA 0.414 4.754 4.340 0.000 0.000 0.313 80 R C -1.918 174.443 176.300 0.101 0.000 0.953 80 R CA -0.613 55.462 56.100 -0.040 0.000 0.849 80 R CB 1.427 31.694 30.300 -0.055 0.000 1.171 80 R HN 0.777 nan 8.270 nan 0.000 0.458 81 Y N 4.939 125.254 120.300 0.025 0.000 2.335 81 Y HA 0.334 4.884 4.550 0.000 0.000 0.339 81 Y C -1.177 174.795 175.900 0.120 0.000 0.987 81 Y CA -0.250 57.881 58.100 0.052 0.000 1.140 81 Y CB 0.578 39.044 38.460 0.011 0.000 1.173 81 Y HN 0.551 nan 8.280 nan 0.000 0.486 82 H N 7.562 126.325 119.070 -0.512 0.000 2.974 82 H HA 0.432 4.988 4.556 0.000 0.000 0.366 82 H C -1.543 173.505 175.328 -0.466 0.000 1.155 82 H CA -0.962 54.857 56.048 -0.382 0.000 1.186 82 H CB 1.620 31.296 29.762 -0.144 0.000 1.799 82 H HN 0.769 nan 8.280 nan 0.000 0.541 83 M N 3.827 122.828 119.600 -0.999 0.000 2.205 83 M HA 0.168 4.648 4.480 0.000 0.000 0.344 83 M C 0.456 176.275 176.300 -0.802 0.000 1.085 83 M CA -0.977 53.898 55.300 -0.708 0.000 1.001 83 M CB 1.591 33.913 32.600 -0.462 0.000 1.626 83 M HN 0.642 nan 8.290 nan 0.000 0.442 84 T N -0.116 114.119 114.554 -0.531 0.000 2.926 84 T HA 0.175 4.525 4.350 0.000 0.000 0.307 84 T C -2.053 172.287 174.700 -0.601 0.000 1.059 84 T CA -1.174 60.562 62.100 -0.607 0.000 1.122 84 T CB 0.328 68.649 68.868 -0.911 0.000 0.972 84 T HN 0.398 nan 8.240 nan 0.000 0.545 85 P HA -0.020 nan 4.420 nan 0.000 0.219 85 P C 0.684 177.873 177.300 -0.184 0.000 1.146 85 P CA 0.807 63.740 63.100 -0.278 0.000 0.808 85 P CB -0.207 31.411 31.700 -0.136 0.000 0.779 86 F N -2.187 117.754 119.950 -0.016 0.000 2.668 86 F HA 0.375 4.902 4.527 0.000 0.000 0.297 86 F C 1.371 177.164 175.800 -0.012 0.000 1.124 86 F CA -0.430 57.565 58.000 -0.009 0.000 1.353 86 F CB -1.514 37.487 39.000 0.001 0.000 0.992 86 F HN -0.162 nan 8.300 nan 0.000 0.524 87 S N -1.086 114.617 115.700 0.004 0.000 2.528 87 S HA 0.114 4.584 4.470 0.000 0.000 0.219 87 S C 0.821 175.443 174.600 0.037 0.000 0.985 87 S CA 0.526 58.746 58.200 0.034 0.000 0.914 87 S CB -0.907 62.241 63.200 -0.086 0.000 0.776 87 S HN 0.461 nan 8.310 nan 0.000 0.526 88 T N -1.790 112.779 114.554 0.025 0.000 2.888 88 T HA 0.459 4.809 4.350 0.000 0.000 0.288 88 T C -0.018 174.706 174.700 0.040 0.000 1.063 88 T CA -0.707 61.407 62.100 0.023 0.000 1.010 88 T CB 1.181 70.047 68.868 -0.003 0.000 1.214 88 T HN -0.143 nan 8.240 nan 0.000 0.533 89 D N 0.382 120.802 120.400 0.034 0.000 2.117 89 D HA -0.015 4.625 4.640 0.000 0.000 0.198 89 D C 0.366 176.686 176.300 0.033 0.000 0.982 89 D CA 1.214 55.236 54.000 0.037 0.000 0.828 89 D CB 0.353 41.174 40.800 0.035 0.000 0.967 89 D HN 0.586 nan 8.370 nan 0.000 0.464 90 E N 1.071 121.285 120.200 0.023 0.000 2.216 90 E HA 0.209 4.559 4.350 0.000 0.000 0.279 90 E C -0.016 176.592 176.600 0.013 0.000 0.997 90 E CA -0.572 55.839 56.400 0.018 0.000 0.817 90 E CB 2.009 31.715 29.700 0.010 0.000 1.096 90 E HN -0.044 nan 8.360 nan 0.000 0.393 91 R N 3.237 123.748 120.500 0.018 0.000 2.458 91 R HA -0.014 4.326 4.340 0.000 0.000 0.303 91 R C -0.258 176.034 176.300 -0.014 0.000 1.013 91 R CA 0.275 56.382 56.100 0.012 0.000 1.026 91 R CB 0.346 30.662 30.300 0.026 0.000 0.948 91 R HN 0.318 nan 8.270 nan 0.000 0.417 92 K N 3.391 123.764 120.400 -0.044 0.000 2.249 92 K HA 0.024 4.344 4.320 0.000 0.000 0.280 92 K C 0.118 176.687 176.600 -0.051 0.000 1.033 92 K CA -0.576 55.673 56.287 -0.062 0.000 0.946 92 K CB 0.607 33.037 32.500 -0.115 0.000 1.005 92 K HN 0.529 nan 8.250 nan 0.000 0.469 93 N N 4.221 122.903 118.700 -0.030 0.000 2.447 93 N HA -0.013 4.727 4.740 0.000 0.000 0.263 93 N C -1.495 174.015 175.510 0.000 0.000 1.226 93 N CA -1.176 51.868 53.050 -0.009 0.000 0.906 93 N CB 0.881 39.368 38.487 0.001 0.000 1.060 93 N HN 0.336 nan 8.380 nan 0.000 0.468 94 P HA -0.045 nan 4.420 nan 0.000 0.223 94 P C -0.028 177.378 177.300 0.178 0.000 1.151 94 P CA 0.443 63.623 63.100 0.134 0.000 0.787 94 P CB 0.046 31.804 31.700 0.097 0.000 0.788 95 A N 1.877 124.744 122.820 0.078 0.000 2.540 95 A HA 0.259 4.579 4.320 0.000 0.000 0.239 95 A C -2.088 175.542 177.584 0.077 0.000 1.061 95 A CA -0.722 51.351 52.037 0.059 0.000 0.758 95 A CB -1.153 17.866 19.000 0.031 0.000 0.991 95 A HN 0.111 nan 8.150 nan 0.000 0.502 96 P HA 0.214 nan 4.420 nan 0.000 0.271 96 P C -0.089 177.245 177.300 0.058 0.000 1.216 96 P CA -0.084 63.072 63.100 0.094 0.000 0.771 96 P CB 0.965 32.716 31.700 0.085 0.000 0.864 97 S N 2.762 118.494 115.700 0.053 0.000 2.672 97 S HA 0.330 4.800 4.470 0.000 0.000 0.276 97 S C 1.249 175.871 174.600 0.037 0.000 1.207 97 S CA -0.758 57.463 58.200 0.034 0.000 1.002 97 S CB 1.229 64.443 63.200 0.023 0.000 0.998 97 S HN 0.299 nan 8.310 nan 0.000 0.542 98 R N 0.539 121.052 120.500 0.022 0.000 2.117 98 R HA -0.127 4.213 4.340 0.000 0.000 0.243 98 R C 2.496 178.807 176.300 0.018 0.000 1.143 98 R CA 1.597 57.706 56.100 0.016 0.000 0.968 98 R CB -0.455 29.848 30.300 0.005 0.000 0.863 98 R HN 0.700 nan 8.270 nan 0.000 0.444 99 R N 1.506 122.018 120.500 0.020 0.000 2.091 99 R HA -0.183 4.157 4.340 0.000 0.000 0.238 99 R C 1.756 178.090 176.300 0.057 0.000 1.136 99 R CA 1.819 57.931 56.100 0.021 0.000 0.959 99 R CB -0.027 30.287 30.300 0.024 0.000 0.856 99 R HN 0.343 nan 8.270 nan 0.000 0.437 100 E N -0.014 120.253 120.200 0.112 0.000 2.150 100 E HA -0.148 4.202 4.350 0.000 0.000 0.193 100 E C 2.038 178.728 176.600 0.149 0.000 0.985 100 E CA 1.204 57.736 56.400 0.220 0.000 0.814 100 E CB -0.026 29.789 29.700 0.192 0.000 0.752 100 E HN 0.407 nan 8.360 nan 0.000 0.466 101 I N 1.131 121.749 120.570 0.079 0.000 2.202 101 I HA -0.263 3.907 4.170 0.000 0.000 0.242 101 I C 2.669 178.795 176.117 0.016 0.000 1.091 101 I CA 1.165 62.493 61.300 0.046 0.000 1.368 101 I CB -0.203 37.815 38.000 0.030 0.000 1.058 101 I HN 0.132 nan 8.210 nan 0.000 0.410 102 E N 1.430 121.629 120.200 -0.002 0.000 2.051 102 E HA -0.221 4.129 4.350 0.000 0.000 0.192 102 E C 2.363 178.923 176.600 -0.067 0.000 0.991 102 E CA 1.296 57.677 56.400 -0.031 0.000 0.799 102 E CB -0.040 29.637 29.700 -0.038 0.000 0.748 102 E HN 0.454 nan 8.360 nan 0.000 0.449 103 L N 0.566 121.724 121.223 -0.108 0.000 2.141 103 L HA -0.126 4.214 4.340 0.000 0.000 0.209 103 L C 2.678 179.431 176.870 -0.196 0.000 1.094 103 L CA 0.759 55.446 54.840 -0.256 0.000 0.763 103 L CB -0.290 41.425 42.059 -0.572 0.000 0.908 103 L HN 0.119 nan 8.230 nan 0.000 0.437 104 S N -0.244 115.428 115.700 -0.046 0.000 2.370 104 S HA -0.215 4.255 4.470 0.000 0.000 0.226 104 S C 2.012 176.597 174.600 -0.025 0.000 1.033 104 S CA 1.355 59.565 58.200 0.017 0.000 1.011 104 S CB -0.143 63.094 63.200 0.062 0.000 0.852 104 S HN 0.323 nan 8.310 nan 0.000 0.457 105 K N 1.094 121.476 120.400 -0.031 0.000 2.002 105 K HA -0.074 4.247 4.320 0.000 0.000 0.209 105 K C 2.047 178.622 176.600 -0.043 0.000 1.048 105 K CA 1.330 57.598 56.287 -0.032 0.000 0.930 105 K CB -0.409 32.075 32.500 -0.026 0.000 0.714 105 K HN 0.198 nan 8.250 nan 0.000 0.438 106 V N 1.868 121.745 119.914 -0.063 0.000 2.287 106 V HA -0.279 3.841 4.120 0.000 0.000 0.248 106 V C 2.380 178.434 176.094 -0.067 0.000 1.053 106 V CA 1.830 64.090 62.300 -0.067 0.000 1.027 106 V CB -0.317 31.451 31.823 -0.091 0.000 0.646 106 V HN 0.311 nan 8.190 nan 0.000 0.447 107 I N -0.647 119.870 120.570 -0.089 0.000 2.179 107 I HA -0.244 3.926 4.170 0.000 0.000 0.242 107 I C 2.738 178.832 176.117 -0.037 0.000 1.088 107 I CA 1.669 62.928 61.300 -0.069 0.000 1.357 107 I CB -0.462 37.493 38.000 -0.075 0.000 1.051 107 I HN 0.201 nan 8.210 nan 0.000 0.409 108 R N 1.115 121.595 120.500 -0.033 0.000 2.096 108 R HA -0.230 4.110 4.340 0.000 0.000 0.240 108 R C 2.129 178.418 176.300 -0.018 0.000 1.139 108 R CA 1.946 58.031 56.100 -0.025 0.000 0.952 108 R CB -0.172 30.111 30.300 -0.028 0.000 0.854 108 R HN 0.429 nan 8.270 nan 0.000 0.436 109 E N -0.401 119.788 120.200 -0.020 0.000 2.106 109 E HA -0.164 4.186 4.350 0.000 0.000 0.192 109 E C 1.951 178.547 176.600 -0.006 0.000 0.984 109 E CA 0.952 57.345 56.400 -0.012 0.000 0.806 109 E CB -0.083 29.610 29.700 -0.012 0.000 0.750 109 E HN 0.460 nan 8.360 nan 0.000 0.458 110 A N 1.333 124.146 122.820 -0.012 0.000 1.908 110 A HA -0.180 4.140 4.320 0.000 0.000 0.218 110 A C 2.187 179.771 177.584 0.000 0.000 1.181 110 A CA 1.168 53.202 52.037 -0.006 0.000 0.627 110 A CB -0.632 18.357 19.000 -0.018 0.000 0.818 110 A HN 0.141 nan 8.150 nan 0.000 0.445 111 L N -0.884 120.338 121.223 -0.002 0.000 2.156 111 L HA -0.142 4.198 4.340 0.000 0.000 0.208 111 L C 2.491 179.370 176.870 0.014 0.000 1.095 111 L CA 1.205 56.049 54.840 0.007 0.000 0.770 111 L CB -0.513 41.547 42.059 0.003 0.000 0.914 111 L HN 0.463 nan 8.230 nan 0.000 0.439 112 E N -0.089 120.117 120.200 0.010 0.000 2.204 112 E HA -0.176 4.174 4.350 0.000 0.000 0.194 112 E C 2.211 178.822 176.600 0.017 0.000 0.989 112 E CA 1.412 57.821 56.400 0.015 0.000 0.824 112 E CB -0.002 29.704 29.700 0.009 0.000 0.756 112 E HN 0.522 nan 8.360 nan 0.000 0.477 113 S N -0.090 115.618 115.700 0.014 0.000 2.522 113 S HA 0.094 4.564 4.470 0.000 0.000 0.227 113 S C 1.810 176.422 174.600 0.019 0.000 0.986 113 S CA 0.580 58.789 58.200 0.014 0.000 0.929 113 S CB 0.437 63.644 63.200 0.012 0.000 0.769 113 S HN 0.241 nan 8.310 nan 0.000 0.529 114 A N 1.023 123.857 122.820 0.024 0.000 1.984 114 A HA 0.548 4.868 4.320 0.000 0.000 0.203 114 A C 0.793 178.403 177.584 0.043 0.000 1.292 114 A CA 0.122 52.177 52.037 0.031 0.000 0.782 114 A CB -0.141 18.878 19.000 0.032 0.000 0.924 114 A HN 0.351 nan 8.150 nan 0.000 0.475 115 V N 1.953 121.896 119.914 0.048 0.000 2.555 115 V HA 0.130 4.250 4.120 0.000 0.000 0.286 115 V C 0.235 176.377 176.094 0.079 0.000 1.044 115 V CA -0.048 62.295 62.300 0.072 0.000 1.026 115 V CB 1.036 32.902 31.823 0.073 0.000 0.981 115 V HN 0.424 nan 8.190 nan 0.000 0.480 116 L N 6.145 127.427 121.223 0.099 0.000 2.376 116 L HA 0.062 4.402 4.340 0.000 0.000 0.250 116 L C 1.470 178.393 176.870 0.088 0.000 1.335 116 L CA -0.178 54.701 54.840 0.064 0.000 1.214 116 L CB 0.102 42.178 42.059 0.029 0.000 1.395 116 L HN 0.804 nan 8.230 nan 0.000 0.424 117 V N -1.771 118.202 119.914 0.099 0.000 2.720 117 V HA -0.201 3.919 4.120 0.000 0.000 0.256 117 V C 1.864 178.001 176.094 0.071 0.000 1.082 117 V CA 1.258 63.644 62.300 0.143 0.000 1.101 117 V CB -0.456 31.426 31.823 0.098 0.000 0.693 117 V HN 0.564 nan 8.190 nan 0.000 0.479 118 E N 0.862 121.055 120.200 -0.011 0.000 2.265 118 E HA -0.076 4.274 4.350 0.000 0.000 0.196 118 E C 1.795 178.304 176.600 -0.152 0.000 0.996 118 E CA 0.896 57.264 56.400 -0.053 0.000 0.832 118 E CB -0.462 29.208 29.700 -0.050 0.000 0.756 118 E HN 0.487 nan 8.360 nan 0.000 0.491 119 L N -0.748 120.279 121.223 -0.327 0.000 2.362 119 L HA -0.047 4.293 4.340 0.000 0.000 0.219 119 L C 0.187 176.544 176.870 -0.855 0.000 1.134 119 L CA 1.271 55.687 54.840 -0.706 0.000 0.807 119 L CB -0.132 41.256 42.059 -1.119 0.000 0.927 119 L HN 0.081 nan 8.230 nan 0.000 0.447 120 F N -0.817 119.138 119.950 0.009 0.000 2.523 120 F HA 0.375 4.902 4.527 0.000 0.000 0.322 120 F C -2.178 173.627 175.800 0.008 0.000 1.361 120 F CA -2.349 55.657 58.000 0.010 0.000 1.151 120 F CB 0.071 39.079 39.000 0.013 0.000 1.391 120 F HN -0.159 nan 8.300 nan 0.000 0.566 121 P HA 0.120 nan 4.420 nan 0.000 0.269 121 P C 0.319 177.668 177.300 0.081 0.000 1.215 121 P CA 0.033 63.175 63.100 0.071 0.000 0.780 121 P CB 0.577 32.297 31.700 0.033 0.000 0.898 122 R N -2.227 118.308 120.500 0.058 0.000 3.953 122 R HA -0.120 4.220 4.340 0.000 0.000 0.340 122 R C 0.360 176.689 176.300 0.048 0.000 1.195 122 R CA 1.465 57.592 56.100 0.045 0.000 0.929 122 R CB -3.178 27.145 30.300 0.039 0.000 1.402 122 R HN 0.752 nan 8.270 nan 0.000 0.540 123 T N -3.299 111.295 114.554 0.067 0.000 2.940 123 T HA 0.870 5.220 4.350 0.000 0.000 0.288 123 T C -0.084 174.637 174.700 0.034 0.000 1.045 123 T CA -0.226 61.905 62.100 0.053 0.000 1.018 123 T CB 2.898 71.807 68.868 0.069 0.000 1.151 123 T HN 0.331 nan 8.240 nan 0.000 0.529 124 A N 1.184 124.013 122.820 0.015 0.000 2.350 124 A HA 0.793 5.113 4.320 0.000 0.000 0.324 124 A C -0.618 176.964 177.584 -0.002 0.000 1.118 124 A CA -1.057 50.984 52.037 0.007 0.000 0.783 124 A CB 0.669 19.673 19.000 0.006 0.000 1.236 124 A HN 0.880 nan 8.150 nan 0.000 0.457 125 I N 2.242 122.807 120.570 -0.008 0.000 2.382 125 I HA 0.256 4.426 4.170 0.000 0.000 0.286 125 I C -1.081 175.041 176.117 0.007 0.000 1.002 125 I CA -0.572 60.720 61.300 -0.012 0.000 1.135 125 I CB 1.765 39.738 38.000 -0.044 0.000 1.288 125 I HN 0.493 nan 8.210 nan 0.000 0.448 126 D N 6.554 127.000 120.400 0.076 0.000 2.232 126 D HA 0.342 4.982 4.640 0.000 0.000 0.242 126 D C -0.470 175.880 176.300 0.084 0.000 1.093 126 D CA -0.106 53.929 54.000 0.059 0.000 0.845 126 D CB 2.402 43.381 40.800 0.298 0.000 1.124 126 D HN 0.041 nan 8.370 nan 0.000 0.467 127 V N 3.715 123.547 119.914 -0.137 0.000 2.350 127 V HA 0.347 4.467 4.120 0.000 0.000 0.285 127 V C -0.567 175.415 176.094 -0.186 0.000 1.014 127 V CA -0.745 61.525 62.300 -0.050 0.000 0.831 127 V CB 0.328 32.128 31.823 -0.039 0.000 1.000 127 V HN 0.309 nan 8.190 nan 0.000 0.433 128 F N 2.192 122.216 119.950 0.123 0.000 2.427 128 F HA 0.633 5.160 4.527 0.000 0.000 0.346 128 F C 0.690 176.545 175.800 0.091 0.000 1.120 128 F CA -0.309 57.758 58.000 0.112 0.000 1.033 128 F CB 2.099 41.188 39.000 0.148 0.000 1.126 128 F HN 0.286 nan 8.300 nan 0.000 0.462 129 T N 3.449 118.135 114.554 0.220 0.000 2.848 129 T HA 0.406 4.757 4.350 0.000 0.000 0.285 129 T C -0.947 173.811 174.700 0.097 0.000 0.995 129 T CA -0.677 61.511 62.100 0.147 0.000 0.970 129 T CB 1.030 69.981 68.868 0.139 0.000 0.976 129 T HN 0.364 nan 8.240 nan 0.000 0.441 130 E N 2.891 123.134 120.200 0.071 0.000 2.224 130 E HA 0.367 4.717 4.350 0.000 0.000 0.265 130 E C -0.876 175.708 176.600 -0.028 0.000 0.878 130 E CA -0.754 55.660 56.400 0.022 0.000 0.759 130 E CB 2.229 31.976 29.700 0.078 0.000 1.164 130 E HN 0.424 nan 8.360 nan 0.000 0.414 131 I N 3.739 124.225 120.570 -0.140 0.000 2.379 131 I HA 0.031 4.201 4.170 0.000 0.000 0.290 131 I C 1.410 177.489 176.117 -0.064 0.000 1.063 131 I CA 0.343 61.583 61.300 -0.099 0.000 1.351 131 I CB 0.485 38.386 38.000 -0.163 0.000 1.410 131 I HN 0.507 nan 8.210 nan 0.000 0.505 132 L N 5.193 126.435 121.223 0.032 0.000 2.298 132 L HA 0.183 4.523 4.340 0.000 0.000 0.209 132 L C 0.314 177.264 176.870 0.135 0.000 1.084 132 L CA 0.469 55.377 54.840 0.113 0.000 0.816 132 L CB -0.209 41.942 42.059 0.153 0.000 0.967 132 L HN 0.562 nan 8.230 nan 0.000 0.460 133 Q N -0.420 119.433 119.800 0.087 0.000 2.315 133 Q HA 0.651 4.991 4.340 0.000 0.000 0.273 133 Q C -1.227 174.805 176.000 0.053 0.000 1.053 133 Q CA -0.426 55.425 55.803 0.080 0.000 0.817 133 Q CB 2.846 31.636 28.738 0.087 0.000 1.326 133 Q HN 0.121 nan 8.270 nan 0.000 0.423 134 A N 1.497 124.340 122.820 0.038 0.000 2.303 134 A HA 0.579 4.899 4.320 0.000 0.000 0.320 134 A C -0.783 176.825 177.584 0.040 0.000 1.192 134 A CA -0.308 51.749 52.037 0.033 0.000 0.821 134 A CB 0.763 19.770 19.000 0.012 0.000 1.188 134 A HN 0.678 nan 8.150 nan 0.000 0.492 135 D N 1.196 121.623 120.400 0.045 0.000 3.100 135 D HA 0.475 5.115 4.640 0.000 0.000 0.350 135 D C -0.012 176.313 176.300 0.041 0.000 1.310 135 D CA 0.947 54.973 54.000 0.044 0.000 0.741 135 D CB 0.192 41.023 40.800 0.052 0.000 1.248 135 D HN 1.530 nan 8.370 nan 0.000 0.527 136 A N -0.743 122.096 122.820 0.032 0.000 2.436 136 A HA 0.323 4.643 4.320 0.000 0.000 0.686 136 A C 1.338 178.936 177.584 0.024 0.000 0.139 136 A CA 0.813 52.863 52.037 0.022 0.000 0.026 136 A CB -1.291 17.719 19.000 0.017 0.000 3.974 136 A HN 1.461 nan 8.150 nan 0.000 0.548 137 G N 0.174 108.979 108.800 0.008 0.000 2.157 137 G HA2 -0.063 3.897 3.960 0.000 0.000 0.248 137 G HA3 -0.063 3.897 3.960 0.000 0.000 0.248 137 G C 1.348 176.251 174.900 0.005 0.000 0.979 137 G CA 1.358 46.455 45.100 -0.006 0.000 0.650 137 G HN 2.273 nan 8.290 nan 0.000 0.529 138 S N 0.640 116.369 115.700 0.048 0.000 2.374 138 S HA -0.229 4.241 4.470 0.000 0.000 0.227 138 S C 2.323 177.011 174.600 0.146 0.000 1.037 138 S CA 1.854 60.124 58.200 0.118 0.000 1.024 138 S CB -0.359 62.954 63.200 0.188 0.000 0.861 138 S HN 0.993 nan 8.310 nan 0.000 0.456 139 R N 1.609 122.121 120.500 0.020 0.000 2.120 139 R HA -0.015 4.325 4.340 0.000 0.000 0.234 139 R C 1.996 178.233 176.300 -0.105 0.000 1.123 139 R CA 1.391 57.394 56.100 -0.162 0.000 0.975 139 R CB -0.706 29.401 30.300 -0.322 0.000 0.866 139 R HN 0.373 nan 8.270 nan 0.000 0.446 140 L N 0.854 122.018 121.223 -0.098 0.000 2.095 140 L HA -0.028 4.312 4.340 0.000 0.000 0.204 140 L C 2.553 179.302 176.870 -0.202 0.000 1.080 140 L CA 0.408 55.166 54.840 -0.136 0.000 0.759 140 L CB -0.244 41.735 42.059 -0.132 0.000 0.914 140 L HN -0.031 nan 8.230 nan 0.000 0.439 141 V N -0.558 119.250 119.914 -0.176 0.000 2.343 141 V HA -0.310 3.810 4.120 0.000 0.000 0.247 141 V C 2.777 178.787 176.094 -0.141 0.000 1.051 141 V CA 2.086 64.232 62.300 -0.257 0.000 1.036 141 V CB -0.548 31.249 31.823 -0.042 0.000 0.654 141 V HN 0.559 nan 8.190 nan 0.000 0.451 142 S N 0.129 115.837 115.700 0.012 0.000 2.359 142 S HA -0.227 4.243 4.470 0.000 0.000 0.224 142 S C 2.023 176.639 174.600 0.027 0.000 1.035 142 S CA 2.081 60.337 58.200 0.092 0.000 1.018 142 S CB -0.437 62.940 63.200 0.295 0.000 0.876 142 S HN 0.413 nan 8.310 nan 0.000 0.448 143 L N 1.328 122.534 121.223 -0.030 0.000 2.012 143 L HA 0.038 4.378 4.340 0.000 0.000 0.210 143 L C 2.459 179.287 176.870 -0.069 0.000 1.073 143 L CA 2.143 56.953 54.840 -0.049 0.000 0.748 143 L CB -0.738 41.276 42.059 -0.076 0.000 0.891 143 L HN 0.426 nan 8.230 nan 0.000 0.431 144 M N -1.144 118.353 119.600 -0.172 0.000 2.132 144 M HA -0.138 4.342 4.480 0.000 0.000 0.263 144 M C 2.305 178.587 176.300 -0.030 0.000 1.065 144 M CA 1.595 56.780 55.300 -0.192 0.000 1.122 144 M CB -0.578 31.678 32.600 -0.573 0.000 1.365 144 M HN 0.444 nan 8.290 nan 0.000 0.411 145 A N 0.718 123.534 122.820 -0.007 0.000 1.883 145 A HA -0.141 4.179 4.320 0.000 0.000 0.217 145 A C 2.386 180.025 177.584 0.091 0.000 1.186 145 A CA 2.158 54.275 52.037 0.134 0.000 0.624 145 A CB -1.044 18.043 19.000 0.145 0.000 0.822 145 A HN 0.501 nan 8.150 nan 0.000 0.444 146 A N -0.802 122.053 122.820 0.057 0.000 1.865 146 A HA -0.174 4.146 4.320 0.000 0.000 0.217 146 A C 2.508 180.116 177.584 0.041 0.000 1.191 146 A CA 2.455 54.520 52.037 0.047 0.000 0.623 146 A CB -1.257 17.764 19.000 0.035 0.000 0.826 146 A HN 0.631 nan 8.150 nan 0.000 0.444 147 S N -0.561 115.161 115.700 0.037 0.000 2.365 147 S HA -0.169 4.301 4.470 0.000 0.000 0.225 147 S C 1.915 176.550 174.600 0.058 0.000 1.039 147 S CA 1.810 60.037 58.200 0.045 0.000 1.033 147 S CB -0.519 62.709 63.200 0.046 0.000 0.887 147 S HN 0.456 nan 8.310 nan 0.000 0.447 148 L N 0.784 122.053 121.223 0.078 0.000 2.156 148 L HA 0.038 4.378 4.340 0.000 0.000 0.208 148 L C 2.861 179.763 176.870 0.053 0.000 1.095 148 L CA 1.009 55.897 54.840 0.080 0.000 0.770 148 L CB -0.573 41.559 42.059 0.122 0.000 0.914 148 L HN 0.394 nan 8.230 nan 0.000 0.439 149 A N 0.127 122.976 122.820 0.048 0.000 1.930 149 A HA -0.134 4.186 4.320 0.000 0.000 0.217 149 A C 2.248 179.833 177.584 0.001 0.000 1.175 149 A CA 1.286 53.335 52.037 0.019 0.000 0.627 149 A CB -0.609 18.401 19.000 0.017 0.000 0.815 149 A HN 0.335 nan 8.150 nan 0.000 0.443 150 L N -0.743 120.487 121.223 0.011 0.000 2.046 150 L HA -0.192 4.148 4.340 0.000 0.000 0.208 150 L C 3.083 179.960 176.870 0.012 0.000 1.077 150 L CA 1.123 55.966 54.840 0.005 0.000 0.747 150 L CB -0.488 41.582 42.059 0.018 0.000 0.896 150 L HN 0.423 nan 8.230 nan 0.000 0.432 151 A N -0.254 122.582 122.820 0.025 0.000 1.902 151 A HA -0.285 4.035 4.320 0.000 0.000 0.217 151 A C 1.979 179.572 177.584 0.016 0.000 1.181 151 A CA 2.070 54.123 52.037 0.028 0.000 0.623 151 A CB -0.666 18.355 19.000 0.035 0.000 0.818 151 A HN 0.436 nan 8.150 nan 0.000 0.443 152 D N -0.166 120.240 120.400 0.010 0.000 2.144 152 D HA -0.028 4.612 4.640 0.000 0.000 0.199 152 D C 1.843 178.135 176.300 -0.013 0.000 0.984 152 D CA 1.401 55.401 54.000 0.001 0.000 0.834 152 D CB -0.155 40.645 40.800 -0.001 0.000 0.955 152 D HN 0.351 nan 8.370 nan 0.000 0.465 153 A N -0.727 122.079 122.820 -0.024 0.000 2.168 153 A HA 0.338 4.658 4.320 0.000 0.000 0.215 153 A C 1.876 179.446 177.584 -0.023 0.000 1.152 153 A CA 1.162 53.176 52.037 -0.039 0.000 0.716 153 A CB -0.646 18.316 19.000 -0.064 0.000 0.794 153 A HN 0.485 nan 8.150 nan 0.000 0.465 154 G N -0.964 107.836 108.800 -0.001 0.000 2.147 154 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 154 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 154 G C 0.036 174.960 174.900 0.039 0.000 1.005 154 G CA 0.276 45.388 45.100 0.020 0.000 0.713 154 G HN 0.481 nan 8.290 nan 0.000 0.515 155 I N 1.766 122.351 120.570 0.025 0.000 2.396 155 I HA 0.254 4.425 4.170 0.000 0.000 0.289 155 I C -1.685 174.501 176.117 0.115 0.000 1.056 155 I CA -2.145 59.190 61.300 0.058 0.000 1.365 155 I CB 1.090 39.082 38.000 -0.014 0.000 1.407 155 I HN -0.108 nan 8.210 nan 0.000 0.509 156 P HA 0.207 nan 4.420 nan 0.000 0.267 156 P C -0.801 176.569 177.300 0.116 0.000 1.205 156 P CA 0.206 63.387 63.100 0.136 0.000 0.765 156 P CB 0.530 32.313 31.700 0.137 0.000 0.828 157 M N 1.864 121.513 119.600 0.081 0.000 2.658 157 M HA 0.403 4.883 4.480 0.000 0.000 0.295 157 M C 1.373 177.706 176.300 0.056 0.000 1.248 157 M CA -0.823 54.518 55.300 0.069 0.000 0.843 157 M CB 2.521 35.161 32.600 0.067 0.000 1.749 157 M HN 0.157 nan 8.290 nan 0.000 0.464 158 R N 0.280 120.808 120.500 0.047 0.000 2.096 158 R HA -0.024 4.316 4.340 0.000 0.000 0.235 158 R C -0.099 176.230 176.300 0.049 0.000 1.127 158 R CA 1.242 57.365 56.100 0.038 0.000 0.968 158 R CB 0.020 30.336 30.300 0.027 0.000 0.861 158 R HN 0.608 nan 8.270 nan 0.000 0.440 159 D N -2.480 117.957 120.400 0.061 0.000 2.764 159 D HA 0.208 4.848 4.640 0.000 0.000 0.293 159 D C -1.187 175.182 176.300 0.114 0.000 1.287 159 D CA -0.580 53.477 54.000 0.094 0.000 0.768 159 D CB 0.671 41.509 40.800 0.063 0.000 1.288 159 D HN -0.185 nan 8.370 nan 0.000 0.426 160 L N 0.706 122.048 121.223 0.198 0.000 2.466 160 L HA 0.456 4.796 4.340 0.000 0.000 0.257 160 L C 0.267 177.227 176.870 0.149 0.000 1.189 160 L CA -0.532 54.424 54.840 0.193 0.000 0.813 160 L CB 0.395 42.609 42.059 0.259 0.000 1.118 160 L HN 0.339 nan 8.230 nan 0.000 0.471 161 I N 1.065 121.698 120.570 0.106 0.000 2.378 161 I HA 0.492 4.663 4.170 0.000 0.000 0.291 161 I C -0.158 175.992 176.117 0.055 0.000 0.992 161 I CA -0.243 61.086 61.300 0.049 0.000 1.154 161 I CB 1.772 39.781 38.000 0.014 0.000 1.315 161 I HN 0.588 nan 8.210 nan 0.000 0.448 162 A N 4.546 127.386 122.820 0.034 0.000 2.365 162 A HA 0.958 5.278 4.320 0.000 0.000 0.318 162 A C -0.311 177.259 177.584 -0.024 0.000 1.091 162 A CA -0.546 51.509 52.037 0.031 0.000 0.763 162 A CB 1.659 20.724 19.000 0.109 0.000 1.248 162 A HN 0.815 nan 8.150 nan 0.000 0.442 163 G N -0.364 108.403 108.800 -0.056 0.000 2.696 163 G HA2 0.733 4.693 3.960 0.000 0.000 0.295 163 G HA3 0.733 4.693 3.960 0.000 0.000 0.295 163 G C -1.154 173.709 174.900 -0.061 0.000 1.398 163 G CA -0.011 45.050 45.100 -0.064 0.000 0.920 163 G HN 1.798 nan 8.290 nan 0.000 0.492 164 V N -1.702 118.182 119.914 -0.049 0.000 3.087 164 V HA 0.905 5.025 4.120 0.000 0.000 0.306 164 V C 0.150 176.207 176.094 -0.062 0.000 1.187 164 V CA -1.119 61.158 62.300 -0.039 0.000 0.999 164 V CB 1.307 33.126 31.823 -0.007 0.000 1.049 164 V HN 1.681 nan 8.190 nan 0.000 0.431 165 A N 2.007 124.794 122.820 -0.055 0.000 2.320 165 A HA 0.790 5.110 4.320 0.000 0.000 0.287 165 A C -0.321 177.238 177.584 -0.042 0.000 1.181 165 A CA -0.459 51.537 52.037 -0.068 0.000 0.831 165 A CB 1.087 20.053 19.000 -0.057 0.000 1.102 165 A HN 1.374 nan 8.150 nan 0.000 0.513 166 V N 2.182 122.062 119.914 -0.055 0.000 2.881 166 V HA 0.929 5.049 4.120 0.000 0.000 0.316 166 V C 0.596 176.678 176.094 -0.020 0.000 1.070 166 V CA 0.734 63.020 62.300 -0.023 0.000 0.976 166 V CB 2.122 33.938 31.823 -0.013 0.000 1.038 166 V HN 1.478 nan 8.190 nan 0.000 0.446 167 G N 3.057 111.859 108.800 0.004 0.000 2.554 167 G HA2 0.485 4.445 3.960 0.000 0.000 0.306 167 G HA3 0.485 4.445 3.960 0.000 0.000 0.306 167 G C -1.826 173.091 174.900 0.029 0.000 1.320 167 G CA -0.682 44.425 45.100 0.013 0.000 0.800 167 G HN 0.677 nan 8.290 nan 0.000 0.481 168 K N -0.278 120.143 120.400 0.035 0.000 2.463 168 K HA 0.673 4.993 4.320 0.000 0.000 0.255 168 K C 0.508 177.136 176.600 0.047 0.000 0.942 168 K CA -0.207 56.105 56.287 0.041 0.000 0.814 168 K CB 1.782 34.310 32.500 0.045 0.000 1.122 168 K HN 0.599 nan 8.250 nan 0.000 0.425 169 A N 3.164 126.012 122.820 0.047 0.000 2.054 169 A HA 0.160 4.480 4.320 0.000 0.000 0.221 169 A C 0.051 177.667 177.584 0.053 0.000 1.587 169 A CA 0.567 52.637 52.037 0.055 0.000 0.664 169 A CB 0.052 19.082 19.000 0.050 0.000 1.248 169 A HN 0.696 nan 8.150 nan 0.000 0.527 170 D N -0.994 119.430 120.400 0.040 0.000 3.018 170 D HA 0.434 5.074 4.640 0.000 0.000 0.331 170 D C 0.688 177.005 176.300 0.029 0.000 1.334 170 D CA 0.778 54.798 54.000 0.033 0.000 0.900 170 D CB 0.253 41.066 40.800 0.022 0.000 1.059 170 D HN 0.692 nan 8.370 nan 0.000 0.498 171 G N -0.393 108.427 108.800 0.034 0.000 2.205 171 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 171 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 171 G C 0.420 175.338 174.900 0.031 0.000 0.980 171 G CA 0.185 45.304 45.100 0.032 0.000 0.632 171 G HN 0.374 nan 8.290 nan 0.000 0.533 172 V N 1.800 121.732 119.914 0.031 0.000 2.407 172 V HA 0.556 4.676 4.120 0.000 0.000 0.278 172 V C 0.886 177.000 176.094 0.032 0.000 1.037 172 V CA -0.720 61.598 62.300 0.029 0.000 0.900 172 V CB 1.626 33.465 31.823 0.025 0.000 0.983 172 V HN 0.309 nan 8.190 nan 0.000 0.459 173 I N 6.473 127.062 120.570 0.032 0.000 2.471 173 I HA 0.313 4.483 4.170 0.000 0.000 0.286 173 I C 0.114 176.249 176.117 0.029 0.000 1.079 173 I CA 0.530 61.849 61.300 0.032 0.000 1.398 173 I CB 0.426 38.446 38.000 0.033 0.000 1.403 173 I HN 0.593 nan 8.210 nan 0.000 0.530 174 I N 4.471 125.058 120.570 0.029 0.000 2.934 174 I HA 0.638 4.808 4.170 0.000 0.000 0.306 174 I C -1.352 174.781 176.117 0.026 0.000 1.110 174 I CA -1.213 60.104 61.300 0.029 0.000 1.019 174 I CB 2.096 40.116 38.000 0.032 0.000 1.227 174 I HN 0.311 nan 8.210 nan 0.000 0.434 175 L N 3.624 124.865 121.223 0.029 0.000 2.313 175 L HA 0.579 4.919 4.340 0.000 0.000 0.283 175 L C -0.792 176.098 176.870 0.034 0.000 1.013 175 L CA 0.375 55.233 54.840 0.029 0.000 0.816 175 L CB 1.093 43.173 42.059 0.034 0.000 1.236 175 L HN 0.827 nan 8.230 nan 0.000 0.419 176 D N 3.772 124.188 120.400 0.026 0.000 3.830 176 D HA -0.166 4.474 4.640 0.000 0.000 0.247 176 D C -1.264 175.056 176.300 0.035 0.000 1.073 176 D CA 0.692 54.711 54.000 0.032 0.000 1.116 176 D CB -0.423 40.408 40.800 0.053 0.000 0.909 176 D HN 0.529 nan 8.370 nan 0.000 0.418 177 L N 2.343 123.581 121.223 0.025 0.000 2.397 177 L HA 0.335 4.675 4.340 0.000 0.000 0.271 177 L C 1.597 178.489 176.870 0.037 0.000 1.148 177 L CA -0.603 54.255 54.840 0.030 0.000 0.825 177 L CB 0.454 42.526 42.059 0.022 0.000 1.117 177 L HN 0.311 nan 8.230 nan 0.000 0.456 178 N N 1.080 119.808 118.700 0.047 0.000 2.297 178 N HA -0.079 4.661 4.740 0.000 0.000 0.232 178 N C 1.011 176.550 175.510 0.048 0.000 1.311 178 N CA -0.289 52.792 53.050 0.052 0.000 0.897 178 N CB 0.889 39.415 38.487 0.065 0.000 1.137 178 N HN 0.641 nan 8.380 nan 0.000 0.449 179 E N 0.209 120.439 120.200 0.049 0.000 2.077 179 E HA -0.192 4.158 4.350 0.000 0.000 0.193 179 E C 1.241 177.878 176.600 0.061 0.000 0.989 179 E CA 1.368 57.792 56.400 0.040 0.000 0.800 179 E CB -0.009 29.715 29.700 0.039 0.000 0.746 179 E HN 0.593 nan 8.360 nan 0.000 0.452 180 T N 0.919 115.540 114.554 0.111 0.000 2.720 180 T HA -0.166 4.184 4.350 0.000 0.000 0.268 180 T C 1.641 176.480 174.700 0.232 0.000 1.037 180 T CA 1.594 63.823 62.100 0.216 0.000 1.144 180 T CB -0.193 68.789 68.868 0.190 0.000 0.864 180 T HN 0.275 nan 8.240 nan 0.000 0.444 181 E N 0.495 120.778 120.200 0.138 0.000 2.107 181 E HA -0.116 4.234 4.350 0.000 0.000 0.191 181 E C 2.118 178.764 176.600 0.077 0.000 0.982 181 E CA 0.775 57.245 56.400 0.117 0.000 0.809 181 E CB -0.084 29.663 29.700 0.078 0.000 0.756 181 E HN 0.301 nan 8.360 nan 0.000 0.459 182 D N 0.705 121.126 120.400 0.036 0.000 2.104 182 D HA -0.175 4.465 4.640 0.000 0.000 0.194 182 D C 1.863 178.126 176.300 -0.062 0.000 0.994 182 D CA 1.111 55.104 54.000 -0.011 0.000 0.830 182 D CB -0.013 40.774 40.800 -0.021 0.000 0.959 182 D HN 0.094 nan 8.370 nan 0.000 0.452 183 M N -1.591 117.940 119.600 -0.115 0.000 2.319 183 M HA -0.097 4.384 4.480 0.000 0.000 0.265 183 M C 0.950 176.937 176.300 -0.522 0.000 1.068 183 M CA 1.179 56.262 55.300 -0.361 0.000 1.118 183 M CB 0.057 32.371 32.600 -0.476 0.000 1.395 183 M HN 0.124 nan 8.290 nan 0.000 0.435 184 W N -0.873 120.430 121.300 0.005 0.000 2.868 184 W HA 0.318 4.978 4.660 0.000 0.000 0.320 184 W C 1.149 177.671 176.519 0.005 0.000 1.076 184 W CA -0.416 56.932 57.345 0.005 0.000 1.576 184 W CB -0.183 29.280 29.460 0.006 0.000 1.030 184 W HN 0.075 nan 8.180 nan 0.000 0.558 185 G N 0.850 109.754 108.800 0.172 0.000 2.667 185 G HA2 0.102 4.062 3.960 0.000 0.000 0.250 185 G HA3 0.102 4.062 3.960 0.000 0.000 0.250 185 G C 0.322 175.267 174.900 0.076 0.000 1.212 185 G CA -0.149 45.018 45.100 0.111 0.000 0.874 185 G HN 0.095 nan 8.290 nan 0.000 0.561 186 E N -0.466 119.771 120.200 0.062 0.000 2.299 186 E HA 0.361 4.711 4.350 0.000 0.000 0.193 186 E C 0.985 177.603 176.600 0.029 0.000 0.998 186 E CA 1.027 57.454 56.400 0.046 0.000 0.851 186 E CB 0.447 30.175 29.700 0.046 0.000 0.795 186 E HN 0.607 nan 8.360 nan 0.000 0.492 187 A N 0.296 123.132 122.820 0.027 0.000 2.594 187 A HA 0.586 4.906 4.320 0.000 0.000 0.295 187 A C -1.790 175.796 177.584 0.004 0.000 1.071 187 A CA -0.753 51.294 52.037 0.015 0.000 0.685 187 A CB 1.655 20.672 19.000 0.029 0.000 1.285 187 A HN -0.048 nan 8.150 nan 0.000 0.405 188 D N 1.065 121.455 120.400 -0.016 0.000 2.736 188 D HA 0.471 5.111 4.640 0.000 0.000 0.243 188 D C -1.176 175.085 176.300 -0.065 0.000 1.304 188 D CA 0.023 54.002 54.000 -0.035 0.000 0.934 188 D CB 1.216 41.993 40.800 -0.039 0.000 1.382 188 D HN 0.513 nan 8.370 nan 0.000 0.571 189 M N 5.665 125.209 119.600 -0.093 0.000 1.960 189 M HA 0.373 4.853 4.480 0.000 0.000 0.271 189 M C -2.762 173.390 176.300 -0.247 0.000 0.862 189 M CA -1.733 53.459 55.300 -0.180 0.000 0.854 189 M CB 1.818 34.317 32.600 -0.169 0.000 1.575 189 M HN 0.039 nan 8.290 nan 0.000 0.375 190 P HA 0.259 nan 4.420 nan 0.000 0.271 190 P C -1.102 175.997 177.300 -0.335 0.000 1.220 190 P CA 0.289 63.257 63.100 -0.220 0.000 0.768 190 P CB 0.716 32.316 31.700 -0.167 0.000 0.848 191 I N 2.183 122.595 120.570 -0.264 0.000 2.533 191 I HA 0.606 4.776 4.170 0.000 0.000 0.290 191 I C -0.287 175.782 176.117 -0.080 0.000 1.056 191 I CA -0.877 60.279 61.300 -0.240 0.000 1.057 191 I CB 2.306 40.172 38.000 -0.223 0.000 1.240 191 I HN 0.292 nan 8.210 nan 0.000 0.423 192 A N 7.663 130.469 122.820 -0.023 0.000 2.386 192 A HA 0.990 5.310 4.320 0.000 0.000 0.311 192 A C -0.713 176.889 177.584 0.031 0.000 1.068 192 A CA -0.594 51.437 52.037 -0.010 0.000 0.743 192 A CB 1.660 20.640 19.000 -0.035 0.000 1.258 192 A HN 0.712 nan 8.150 nan 0.000 0.429 193 M N 1.448 121.050 119.600 0.004 0.000 2.631 193 M HA 0.503 4.983 4.480 0.000 0.000 0.288 193 M C -0.835 175.429 176.300 -0.060 0.000 1.260 193 M CA -0.446 54.848 55.300 -0.010 0.000 0.842 193 M CB 2.124 34.711 32.600 -0.022 0.000 1.743 193 M HN 0.586 nan 8.290 nan 0.000 0.461 194 M N 1.976 121.535 119.600 -0.069 0.000 2.435 194 M HA 0.235 4.715 4.480 0.000 0.000 0.344 194 M C -1.948 174.219 176.300 -0.222 0.000 1.329 194 M CA -1.588 53.645 55.300 -0.113 0.000 1.320 194 M CB 0.402 32.975 32.600 -0.046 0.000 1.309 194 M HN 0.276 nan 8.290 nan 0.000 0.451 195 P HA -0.105 nan 4.420 nan 0.000 0.216 195 P C 1.086 178.155 177.300 -0.386 0.000 1.150 195 P CA 1.288 64.071 63.100 -0.528 0.000 0.837 195 P CB 0.252 31.344 31.700 -1.014 0.000 0.786 196 S N -1.027 114.449 115.700 -0.373 0.000 2.447 196 S HA -0.022 4.448 4.470 0.000 0.000 0.233 196 S C 1.539 176.096 174.600 -0.072 0.000 1.006 196 S CA 0.941 59.072 58.200 -0.115 0.000 0.957 196 S CB -0.746 62.472 63.200 0.030 0.000 0.773 196 S HN 0.147 nan 8.310 nan 0.000 0.507 197 L N 0.550 121.722 121.223 -0.085 0.000 2.616 197 L HA 0.272 4.612 4.340 0.000 0.000 0.229 197 L C -0.020 176.819 176.870 -0.050 0.000 1.110 197 L CA -0.060 54.751 54.840 -0.048 0.000 0.884 197 L CB -0.479 41.562 42.059 -0.031 0.000 1.115 197 L HN 0.243 nan 8.230 nan 0.000 0.481 198 N N 0.454 119.108 118.700 -0.075 0.000 2.721 198 N HA -0.187 4.553 4.740 0.000 0.000 0.249 198 N C -0.394 175.101 175.510 -0.025 0.000 1.072 198 N CA 0.178 53.191 53.050 -0.061 0.000 0.710 198 N CB -0.567 37.885 38.487 -0.058 0.000 0.993 198 N HN 0.324 nan 8.380 nan 0.000 0.547 199 Q N 0.661 120.449 119.800 -0.021 0.000 2.333 199 Q HA 0.381 4.721 4.340 0.000 0.000 0.265 199 Q C -0.364 175.656 176.000 0.033 0.000 0.989 199 Q CA -0.504 55.304 55.803 0.008 0.000 0.842 199 Q CB 2.162 30.900 28.738 -0.001 0.000 1.262 199 Q HN 0.075 nan 8.270 nan 0.000 0.451 200 V N 2.830 122.790 119.914 0.077 0.000 2.455 200 V HA 0.079 4.199 4.120 0.000 0.000 0.273 200 V C 1.268 177.413 176.094 0.085 0.000 1.045 200 V CA 0.269 62.644 62.300 0.125 0.000 0.976 200 V CB 1.122 33.082 31.823 0.228 0.000 0.993 200 V HN 0.833 nan 8.190 nan 0.000 0.475 201 T N 4.635 119.230 114.554 0.069 0.000 2.939 201 T HA 0.241 4.591 4.350 0.000 0.000 0.254 201 T C 0.293 175.020 174.700 0.045 0.000 1.041 201 T CA 0.726 62.851 62.100 0.041 0.000 1.142 201 T CB 0.019 68.898 68.868 0.019 0.000 0.874 201 T HN 0.408 nan 8.240 nan 0.000 0.452 202 L N 0.666 121.926 121.223 0.061 0.000 2.431 202 L HA 0.652 4.992 4.340 0.000 0.000 0.266 202 L C -2.072 174.862 176.870 0.107 0.000 0.978 202 L CA -1.046 53.822 54.840 0.046 0.000 0.822 202 L CB 2.225 44.270 42.059 -0.023 0.000 1.310 202 L HN 0.133 nan 8.230 nan 0.000 0.409 203 F N 3.835 123.754 119.950 -0.051 0.000 2.787 203 F HA 0.465 4.992 4.527 0.000 0.000 0.340 203 F C -1.051 174.708 175.800 -0.068 0.000 1.232 203 F CA -0.101 57.860 58.000 -0.065 0.000 1.051 203 F CB 1.489 40.443 39.000 -0.075 0.000 1.330 203 F HN 0.462 nan 8.300 nan 0.000 0.522 204 Q N 5.046 124.751 119.800 -0.159 0.000 2.389 204 Q HA 0.673 5.013 4.340 0.000 0.000 0.277 204 Q C -1.958 173.961 176.000 -0.135 0.000 1.082 204 Q CA -1.286 54.480 55.803 -0.063 0.000 0.810 204 Q CB 3.595 32.284 28.738 -0.082 0.000 1.374 204 Q HN 0.630 nan 8.270 nan 0.000 0.422 205 L N 2.194 123.397 121.223 -0.033 0.000 2.409 205 L HA 0.539 4.879 4.340 0.000 0.000 0.272 205 L C -1.707 175.145 176.870 -0.030 0.000 0.980 205 L CA -0.136 54.682 54.840 -0.036 0.000 0.826 205 L CB 1.718 43.791 42.059 0.023 0.000 1.268 205 L HN 0.761 nan 8.230 nan 0.000 0.407 206 N N 3.532 122.209 118.700 -0.039 0.000 2.319 206 N HA 0.952 5.693 4.740 0.000 0.000 0.305 206 N C 0.141 175.637 175.510 -0.023 0.000 1.103 206 N CA -0.045 52.986 53.050 -0.033 0.000 0.815 206 N CB 2.155 40.617 38.487 -0.042 0.000 1.288 206 N HN 1.021 nan 8.380 nan 0.000 0.493 207 G N -0.161 108.628 108.800 -0.019 0.000 2.516 207 G HA2 0.092 4.052 3.960 0.000 0.000 0.220 207 G HA3 0.092 4.052 3.960 0.000 0.000 0.220 207 G C -0.974 173.926 174.900 -0.001 0.000 1.165 207 G CA -0.184 44.911 45.100 -0.008 0.000 1.013 207 G HN 1.241 nan 8.290 nan 0.000 0.590 208 S N -0.618 115.089 115.700 0.011 0.000 2.566 208 S HA 0.757 5.227 4.470 0.000 0.000 0.273 208 S C -0.708 173.911 174.600 0.032 0.000 1.157 208 S CA 0.039 58.248 58.200 0.015 0.000 0.938 208 S CB 0.916 64.124 63.200 0.013 0.000 1.087 208 S HN 0.876 nan 8.310 nan 0.000 0.474 209 M N 2.814 122.437 119.600 0.038 0.000 2.465 209 M HA 0.335 4.815 4.480 0.000 0.000 0.284 209 M C -0.317 176.021 176.300 0.063 0.000 1.212 209 M CA -0.668 54.672 55.300 0.067 0.000 0.910 209 M CB 2.601 35.272 32.600 0.119 0.000 1.725 209 M HN 0.787 nan 8.290 nan 0.000 0.477 210 T N -1.545 113.055 114.554 0.076 0.000 2.899 210 T HA 0.323 4.673 4.350 0.000 0.000 0.295 210 T C -2.243 172.532 174.700 0.125 0.000 1.033 210 T CA -1.332 60.812 62.100 0.073 0.000 1.084 210 T CB 0.629 69.536 68.868 0.065 0.000 0.979 210 T HN 0.343 nan 8.240 nan 0.000 0.532 211 P HA -0.111 nan 4.420 nan 0.000 0.216 211 P C 1.078 178.542 177.300 0.273 0.000 1.154 211 P CA 1.083 64.298 63.100 0.192 0.000 0.865 211 P CB 0.012 31.777 31.700 0.108 0.000 0.789 212 D N -0.566 119.931 120.400 0.161 0.000 2.104 212 D HA -0.161 4.480 4.640 0.000 0.000 0.194 212 D C 1.932 178.305 176.300 0.122 0.000 0.994 212 D CA 1.175 55.249 54.000 0.124 0.000 0.830 212 D CB -0.566 40.282 40.800 0.079 0.000 0.959 212 D HN 0.313 nan 8.370 nan 0.000 0.452 213 E N -0.315 119.962 120.200 0.128 0.000 2.058 213 E HA -0.174 4.176 4.350 0.000 0.000 0.194 213 E C 1.978 178.669 176.600 0.151 0.000 0.997 213 E CA 0.592 57.061 56.400 0.116 0.000 0.801 213 E CB -0.269 29.494 29.700 0.105 0.000 0.746 213 E HN 0.286 nan 8.360 nan 0.000 0.450 214 F N 1.804 121.794 119.950 0.066 0.000 2.091 214 F HA -0.226 4.301 4.527 0.000 0.000 0.299 214 F C 2.227 178.119 175.800 0.154 0.000 1.103 214 F CA 1.652 59.704 58.000 0.086 0.000 1.228 214 F CB -0.091 38.947 39.000 0.064 0.000 0.984 214 F HN -0.221 nan 8.300 nan 0.000 0.477 215 R N -0.070 120.338 120.500 -0.154 0.000 2.092 215 R HA -0.147 4.193 4.340 0.000 0.000 0.231 215 R C 2.403 178.662 176.300 -0.069 0.000 1.119 215 R CA 1.831 57.817 56.100 -0.191 0.000 0.970 215 R CB -0.357 29.944 30.300 0.002 0.000 0.864 215 R HN 0.492 nan 8.270 nan 0.000 0.440 216 Q N -0.475 119.318 119.800 -0.011 0.000 2.020 216 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 216 Q C 2.191 178.197 176.000 0.010 0.000 0.982 216 Q CA 1.689 57.494 55.803 0.003 0.000 0.838 216 Q CB -0.154 28.598 28.738 0.023 0.000 0.899 216 Q HN 0.360 nan 8.270 nan 0.000 0.423 217 A N 0.720 123.553 122.820 0.022 0.000 1.908 217 A HA -0.210 4.110 4.320 0.000 0.000 0.218 217 A C 1.886 179.519 177.584 0.081 0.000 1.181 217 A CA 1.160 53.219 52.037 0.037 0.000 0.627 217 A CB -0.809 18.216 19.000 0.041 0.000 0.818 217 A HN 0.417 nan 8.150 nan 0.000 0.445 218 F N 1.554 121.400 119.950 -0.175 0.000 2.091 218 F HA -0.192 4.335 4.527 0.000 0.000 0.299 218 F C 1.822 177.561 175.800 -0.101 0.000 1.103 218 F CA 1.891 59.794 58.000 -0.162 0.000 1.228 218 F CB -0.748 38.048 39.000 -0.340 0.000 0.984 218 F HN 0.287 nan 8.300 nan 0.000 0.477 219 D N 0.073 120.442 120.400 -0.052 0.000 2.123 219 D HA -0.177 4.463 4.640 0.000 0.000 0.196 219 D C 2.356 178.618 176.300 -0.063 0.000 0.992 219 D CA 1.099 55.021 54.000 -0.131 0.000 0.833 219 D CB -0.627 40.115 40.800 -0.098 0.000 0.954 219 D HN 0.287 nan 8.370 nan 0.000 0.455 220 L N 0.958 122.174 121.223 -0.011 0.000 2.046 220 L HA -0.063 4.277 4.340 0.000 0.000 0.208 220 L C 2.175 179.052 176.870 0.012 0.000 1.077 220 L CA 1.665 56.506 54.840 0.003 0.000 0.747 220 L CB -0.821 41.247 42.059 0.015 0.000 0.896 220 L HN -0.030 nan 8.230 nan 0.000 0.432 221 A N -1.152 121.690 122.820 0.037 0.000 1.908 221 A HA -0.192 4.128 4.320 0.000 0.000 0.218 221 A C 2.285 179.882 177.584 0.022 0.000 1.181 221 A CA 2.136 54.200 52.037 0.044 0.000 0.627 221 A CB -1.168 17.889 19.000 0.095 0.000 0.818 221 A HN 0.309 nan 8.150 nan 0.000 0.445 222 V N 0.323 120.230 119.914 -0.013 0.000 2.287 222 V HA -0.304 3.816 4.120 0.000 0.000 0.248 222 V C 2.487 178.557 176.094 -0.040 0.000 1.053 222 V CA 2.395 64.660 62.300 -0.058 0.000 1.027 222 V CB -0.680 31.053 31.823 -0.151 0.000 0.646 222 V HN 0.556 nan 8.190 nan 0.000 0.447 223 K N 0.144 120.525 120.400 -0.031 0.000 2.057 223 K HA -0.118 4.202 4.320 0.000 0.000 0.207 223 K C 2.289 178.890 176.600 0.003 0.000 1.049 223 K CA 1.523 57.802 56.287 -0.014 0.000 0.931 223 K CB -0.708 31.787 32.500 -0.008 0.000 0.714 223 K HN 0.559 nan 8.250 nan 0.000 0.440 224 G N 1.911 110.718 108.800 0.011 0.000 2.433 224 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 224 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 224 G C 1.571 176.481 174.900 0.015 0.000 1.186 224 G CA 0.729 45.842 45.100 0.021 0.000 0.779 224 G HN 0.134 nan 8.290 nan 0.000 0.543 225 I N 1.193 121.770 120.570 0.010 0.000 2.194 225 I HA -0.241 3.929 4.170 0.000 0.000 0.246 225 I C 2.500 178.635 176.117 0.031 0.000 1.093 225 I CA 1.050 62.357 61.300 0.012 0.000 1.355 225 I CB -0.180 37.815 38.000 -0.009 0.000 1.046 225 I HN 0.099 nan 8.210 nan 0.000 0.413 226 N N 0.686 119.396 118.700 0.016 0.000 2.223 226 N HA -0.109 4.631 4.740 0.000 0.000 0.185 226 N C 1.878 177.425 175.510 0.062 0.000 1.016 226 N CA 1.339 54.420 53.050 0.052 0.000 0.863 226 N CB -0.217 38.282 38.487 0.020 0.000 0.983 226 N HN 0.389 nan 8.380 nan 0.000 0.429 227 I N 0.863 121.433 120.570 0.000 0.000 2.202 227 I HA -0.182 3.988 4.170 0.000 0.000 0.242 227 I C 1.974 178.010 176.117 -0.136 0.000 1.091 227 I CA 0.774 62.022 61.300 -0.087 0.000 1.368 227 I CB -0.164 37.771 38.000 -0.108 0.000 1.058 227 I HN 0.000 nan 8.210 nan 0.000 0.410 228 I N -0.233 120.304 120.570 -0.055 0.000 2.208 228 I HA -0.352 3.818 4.170 0.000 0.000 0.245 228 I C 2.611 178.768 176.117 0.066 0.000 1.097 228 I CA 1.560 62.860 61.300 -0.000 0.000 1.363 228 I CB -0.512 37.544 38.000 0.093 0.000 1.051 228 I HN 0.223 nan 8.210 nan 0.000 0.413 229 Y N 2.389 122.666 120.300 -0.037 0.000 2.181 229 Y HA -0.265 4.285 4.550 0.000 0.000 0.288 229 Y C 2.385 178.262 175.900 -0.037 0.000 1.146 229 Y CA 1.594 59.682 58.100 -0.020 0.000 1.164 229 Y CB -0.474 37.975 38.460 -0.018 0.000 0.982 229 Y HN 0.216 nan 8.280 nan 0.000 0.515 230 N N 0.248 118.892 118.700 -0.093 0.000 2.289 230 N HA -0.152 4.588 4.740 0.000 0.000 0.184 230 N C 1.885 177.280 175.510 -0.191 0.000 1.016 230 N CA 1.494 54.433 53.050 -0.185 0.000 0.872 230 N CB -0.419 38.005 38.487 -0.105 0.000 0.973 230 N HN 0.422 nan 8.380 nan 0.000 0.433 231 L N 1.053 122.167 121.223 -0.181 0.000 2.131 231 L HA -0.040 4.300 4.340 0.000 0.000 0.206 231 L C 2.117 178.901 176.870 -0.143 0.000 1.087 231 L CA 0.840 55.570 54.840 -0.182 0.000 0.767 231 L CB -0.254 41.658 42.059 -0.245 0.000 0.917 231 L HN 0.118 nan 8.230 nan 0.000 0.441 232 E N -0.037 120.102 120.200 -0.102 0.000 2.051 232 E HA -0.198 4.152 4.350 0.000 0.000 0.192 232 E C 2.338 178.861 176.600 -0.128 0.000 0.991 232 E CA 0.805 57.170 56.400 -0.059 0.000 0.799 232 E CB -0.033 29.687 29.700 0.033 0.000 0.748 232 E HN 0.327 nan 8.360 nan 0.000 0.449 233 R N 0.678 121.031 120.500 -0.246 0.000 2.091 233 R HA -0.177 4.163 4.340 0.000 0.000 0.238 233 R C 2.302 178.519 176.300 -0.137 0.000 1.136 233 R CA 1.334 57.293 56.100 -0.234 0.000 0.959 233 R CB -0.165 29.937 30.300 -0.331 0.000 0.856 233 R HN 0.085 nan 8.270 nan 0.000 0.437 234 E N 0.702 120.826 120.200 -0.127 0.000 2.072 234 E HA -0.072 4.278 4.350 0.000 0.000 0.191 234 E C 1.678 178.238 176.600 -0.067 0.000 0.985 234 E CA 1.567 57.915 56.400 -0.086 0.000 0.801 234 E CB -0.202 29.448 29.700 -0.084 0.000 0.750 234 E HN 0.276 nan 8.360 nan 0.000 0.452 235 A N 0.230 123.001 122.820 -0.082 0.000 2.019 235 A HA -0.112 4.208 4.320 0.000 0.000 0.219 235 A C 2.103 179.668 177.584 -0.033 0.000 1.164 235 A CA 1.222 53.219 52.037 -0.066 0.000 0.644 235 A CB -0.566 18.378 19.000 -0.094 0.000 0.805 235 A HN 0.341 nan 8.150 nan 0.000 0.449 236 L N -0.515 120.685 121.223 -0.038 0.000 2.093 236 L HA -0.084 4.256 4.340 0.000 0.000 0.208 236 L C 2.284 179.145 176.870 -0.014 0.000 1.085 236 L CA 1.972 56.799 54.840 -0.022 0.000 0.755 236 L CB -0.424 41.616 42.059 -0.032 0.000 0.904 236 L HN 0.342 nan 8.230 nan 0.000 0.435 237 K N -1.279 119.109 120.400 -0.021 0.000 2.021 237 K HA -0.021 4.299 4.320 0.000 0.000 0.205 237 K C 1.978 178.580 176.600 0.002 0.000 1.047 237 K CA 1.477 57.757 56.287 -0.011 0.000 0.943 237 K CB -0.199 32.291 32.500 -0.017 0.000 0.725 237 K HN 0.375 nan 8.250 nan 0.000 0.439 238 S N -0.026 115.678 115.700 0.007 0.000 2.548 238 S HA 0.148 4.618 4.470 0.000 0.000 0.215 238 S C 0.613 175.246 174.600 0.055 0.000 0.976 238 S CA 0.202 58.419 58.200 0.029 0.000 0.908 238 S CB 0.304 63.526 63.200 0.037 0.000 0.781 238 S HN 0.144 nan 8.310 nan 0.000 0.519 239 K N -1.284 119.142 120.400 0.043 0.000 3.606 239 K HA -0.202 4.118 4.320 0.000 0.000 0.289 239 K C -0.589 176.089 176.600 0.130 0.000 1.221 239 K CA 1.728 58.054 56.287 0.064 0.000 1.028 239 K CB -1.863 30.672 32.500 0.059 0.000 1.299 239 K HN 0.736 nan 8.250 nan 0.000 0.454 240 Y N -0.895 119.387 120.300 -0.030 0.000 2.401 240 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 240 Y C -1.504 174.373 175.900 -0.038 0.000 1.071 240 Y CA -0.961 57.118 58.100 -0.035 0.000 1.049 240 Y CB 1.806 40.251 38.460 -0.025 0.000 1.239 240 Y HN -0.225 nan 8.280 nan 0.000 0.437 241 V N 5.959 125.505 119.914 -0.613 0.000 2.668 241 V HA 0.424 4.544 4.120 0.000 0.000 0.304 241 V C -1.078 174.710 176.094 -0.510 0.000 1.071 241 V CA -0.807 61.247 62.300 -0.409 0.000 0.894 241 V CB 2.095 33.775 31.823 -0.238 0.000 1.008 241 V HN 0.780 nan 8.190 nan 0.000 0.425 242 E N 3.421 123.455 120.200 -0.277 0.000 2.212 242 E HA 0.629 4.979 4.350 0.000 0.000 0.268 242 E C -1.761 174.869 176.600 0.050 0.000 0.902 242 E CA -0.622 55.695 56.400 -0.139 0.000 0.779 242 E CB 2.907 32.565 29.700 -0.069 0.000 1.172 242 E HN 0.503 nan 8.360 nan 0.000 0.409 243 F N 1.704 121.586 119.950 -0.113 0.000 2.617 243 F HA 0.404 4.931 4.527 0.000 0.000 0.325 243 F C -0.392 175.383 175.800 -0.042 0.000 1.179 243 F CA -0.577 57.382 58.000 -0.068 0.000 0.965 243 F CB 0.601 39.559 39.000 -0.070 0.000 1.232 243 F HN 0.387 nan 8.300 nan 0.000 0.461 244 K N 4.224 124.301 120.400 -0.538 0.000 2.295 244 K HA 0.300 4.620 4.320 0.000 0.000 0.270 244 K C 0.158 176.368 176.600 -0.649 0.000 1.011 244 K CA -0.359 55.667 56.287 -0.434 0.000 0.953 244 K CB 0.178 32.500 32.500 -0.296 0.000 0.956 244 K HN 0.822 nan 8.250 nan 0.000 0.477 245 E N 1.168 121.195 120.200 -0.289 0.000 2.653 245 E HA 0.013 4.363 4.350 0.000 0.000 0.264 245 E C 0.142 176.618 176.600 -0.207 0.000 0.949 245 E CA 1.320 57.621 56.400 -0.164 0.000 0.953 245 E CB 0.132 29.794 29.700 -0.063 0.000 0.925 245 E HN 0.720 nan 8.360 nan 0.000 0.475 246 E N 0.566 120.729 120.200 -0.062 0.000 2.409 246 E HA 0.370 4.720 4.350 0.000 0.000 0.280 246 E C -0.658 175.998 176.600 0.093 0.000 1.079 246 E CA -0.991 55.406 56.400 -0.004 0.000 0.840 246 E CB 0.356 30.021 29.700 -0.059 0.000 1.309 246 E HN 0.422 nan 8.360 nan 0.000 0.447 247 G N 1.010 109.848 108.800 0.063 0.000 2.380 247 G HA2 0.327 4.287 3.960 0.000 0.000 0.242 247 G HA3 0.327 4.287 3.960 0.000 0.000 0.242 247 G C 0.227 175.177 174.900 0.083 0.000 1.298 247 G CA -0.275 44.864 45.100 0.064 0.000 0.878 247 G HN 0.300 nan 8.290 nan 0.000 0.542 248 V N 0.000 119.956 119.914 0.070 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.336 62.300 0.061 0.000 1.235 248 V CB 0.000 31.850 31.823 0.045 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556