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_F 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 0.000 176.436 176.600 -0.273 0.000 1.382 8 E CA 0.000 56.334 56.400 -0.111 0.000 0.976 8 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 9 R N 1.087 121.371 120.500 -0.359 0.000 2.515 9 R HA 0.723 5.064 4.340 0.001 0.000 0.278 9 R C -2.936 173.072 176.300 -0.488 0.000 1.107 9 R CA -0.588 55.148 56.100 -0.606 0.000 0.945 9 R CB 0.431 30.495 30.300 -0.393 0.000 1.219 9 R HN 0.603 nan 8.270 nan 0.000 0.434 10 P HA 0.696 nan 4.420 nan 0.000 0.285 10 P C -0.328 176.834 177.300 -0.230 0.000 1.269 10 P CA -0.634 62.247 63.100 -0.365 0.000 0.844 10 P CB 1.085 32.564 31.700 -0.367 0.000 1.094 11 K N 0.791 121.112 120.400 -0.131 0.000 2.202 11 K HA 0.358 4.678 4.320 0.001 0.000 0.264 11 K C 0.449 177.024 176.600 -0.041 0.000 1.010 11 K CA -0.052 56.191 56.287 -0.072 0.000 0.940 11 K CB -0.221 32.249 32.500 -0.050 0.000 0.983 11 K HN 0.609 nan 8.250 nan 0.000 0.475 12 L N -0.357 120.858 121.223 -0.013 0.000 2.713 12 L HA 0.351 4.692 4.340 0.001 0.000 0.223 12 L C -0.086 176.795 176.870 0.018 0.000 1.040 12 L CA -0.052 54.798 54.840 0.017 0.000 0.894 12 L CB 0.582 42.665 42.059 0.039 0.000 1.361 12 L HN 0.588 nan 8.230 nan 0.000 0.490 13 I N 0.641 121.218 120.570 0.011 0.000 2.465 13 I HA 0.315 4.486 4.170 0.001 0.000 0.291 13 I C -0.326 175.792 176.117 0.003 0.000 1.014 13 I CA -0.198 61.109 61.300 0.010 0.000 1.093 13 I CB 1.999 40.007 38.000 0.014 0.000 1.267 13 I HN -0.086 nan 8.210 nan 0.000 0.431 14 L N 3.728 124.952 121.223 0.002 0.000 2.448 14 L HA 0.364 4.705 4.340 0.001 0.000 0.258 14 L C 1.110 177.979 176.870 -0.001 0.000 1.104 14 L CA -0.798 54.041 54.840 -0.002 0.000 0.800 14 L CB 0.481 42.538 42.059 -0.003 0.000 1.241 14 L HN 0.649 nan 8.230 nan 0.000 0.472 15 D N 0.045 120.443 120.400 -0.003 0.000 2.309 15 D HA -0.206 4.435 4.640 0.001 0.000 0.212 15 D C 0.973 177.273 176.300 -0.000 0.000 0.968 15 D CA 1.309 55.307 54.000 -0.002 0.000 0.882 15 D CB -0.387 40.410 40.800 -0.004 0.000 0.918 15 D HN 0.713 nan 8.370 nan 0.000 0.503 16 D N -0.352 120.049 120.400 0.000 0.000 2.305 16 D HA 0.133 4.774 4.640 0.001 0.000 0.206 16 D C 1.713 178.015 176.300 0.003 0.000 0.974 16 D CA 0.949 54.950 54.000 0.001 0.000 0.871 16 D CB -0.244 40.557 40.800 0.001 0.000 0.947 16 D HN 0.324 nan 8.370 nan 0.000 0.516 17 G N -0.470 108.332 108.800 0.004 0.000 2.154 17 G HA2 -0.230 3.731 3.960 0.001 0.000 0.186 17 G HA3 -0.230 3.731 3.960 0.001 0.000 0.186 17 G C -0.012 174.894 174.900 0.009 0.000 1.000 17 G CA -0.182 44.922 45.100 0.007 0.000 0.664 17 G HN 0.408 nan 8.290 nan 0.000 0.513 18 K N 0.241 120.646 120.400 0.007 0.000 2.123 18 K HA 0.733 5.054 4.320 0.001 0.000 0.248 18 K C 1.091 177.698 176.600 0.011 0.000 0.969 18 K CA -0.779 55.513 56.287 0.009 0.000 0.882 18 K CB 0.982 33.486 32.500 0.006 0.000 1.080 18 K HN 0.232 nan 8.250 nan 0.000 0.441 19 R N -0.466 120.043 120.500 0.015 0.000 2.517 19 R HA 0.119 4.460 4.340 0.001 0.000 0.250 19 R C 1.243 177.554 176.300 0.018 0.000 1.213 19 R CA 0.007 56.119 56.100 0.019 0.000 1.146 19 R CB 0.259 30.574 30.300 0.026 0.000 1.279 19 R HN 0.794 nan 8.270 nan 0.000 0.597 20 T N -1.116 113.452 114.554 0.024 0.000 2.803 20 T HA -0.156 4.195 4.350 0.001 0.000 0.269 20 T C 0.974 175.688 174.700 0.023 0.000 1.052 20 T CA 1.547 63.661 62.100 0.024 0.000 1.136 20 T CB -0.281 68.609 68.868 0.037 0.000 0.864 20 T HN 0.697 nan 8.240 nan 0.000 0.467 21 D N 0.701 121.116 120.400 0.024 0.000 2.388 21 D HA 0.276 4.917 4.640 0.001 0.000 0.221 21 D C 1.423 177.731 176.300 0.013 0.000 1.133 21 D CA 0.151 54.163 54.000 0.021 0.000 0.831 21 D CB -0.621 40.194 40.800 0.025 0.000 0.962 21 D HN 0.522 nan 8.370 nan 0.000 0.502 22 G N 0.775 109.581 108.800 0.012 0.000 2.148 22 G HA2 -0.330 3.630 3.960 0.001 0.000 0.254 22 G HA3 -0.330 3.630 3.960 0.001 0.000 0.254 22 G C 0.191 175.094 174.900 0.006 0.000 0.981 22 G CA -0.110 44.993 45.100 0.006 0.000 0.670 22 G HN 0.448 nan 8.290 nan 0.000 0.528 23 R N 0.252 120.759 120.500 0.011 0.000 2.457 23 R HA 0.468 4.809 4.340 0.001 0.000 0.284 23 R C 0.707 177.017 176.300 0.016 0.000 1.024 23 R CA -0.627 55.481 56.100 0.013 0.000 1.025 23 R CB 0.911 31.223 30.300 0.020 0.000 1.063 23 R HN 0.200 nan 8.270 nan 0.000 0.493 24 K N 2.345 122.755 120.400 0.016 0.000 2.276 24 K HA 0.051 4.372 4.320 0.001 0.000 0.259 24 K C -1.641 174.973 176.600 0.024 0.000 1.001 24 K CA -1.383 54.914 56.287 0.018 0.000 0.927 24 K CB 0.438 32.949 32.500 0.017 0.000 0.969 24 K HN 0.270 nan 8.250 nan 0.000 0.490 25 P HA -0.158 nan 4.420 nan 0.000 0.223 25 P C -0.147 177.171 177.300 0.030 0.000 1.144 25 P CA 1.302 64.418 63.100 0.026 0.000 0.783 25 P CB 0.120 31.834 31.700 0.024 0.000 0.771 26 D N -1.314 119.105 120.400 0.032 0.000 2.772 26 D HA 0.096 4.737 4.640 0.001 0.000 0.272 26 D C -0.266 176.063 176.300 0.048 0.000 1.314 26 D CA -0.105 53.918 54.000 0.038 0.000 0.835 26 D CB 0.091 40.912 40.800 0.035 0.000 1.080 26 D HN 0.151 nan 8.370 nan 0.000 0.482 27 E N 0.559 120.788 120.200 0.049 0.000 2.222 27 E HA 0.425 4.776 4.350 0.001 0.000 0.267 27 E C -0.174 176.472 176.600 0.077 0.000 0.884 27 E CA -0.848 55.589 56.400 0.062 0.000 0.764 27 E CB 2.727 32.451 29.700 0.040 0.000 1.169 27 E HN 0.117 nan 8.360 nan 0.000 0.413 28 L N 2.372 123.666 121.223 0.119 0.000 2.453 28 L HA 0.340 4.681 4.340 0.001 0.000 0.261 28 L C 0.956 177.898 176.870 0.120 0.000 1.179 28 L CA -0.326 54.600 54.840 0.144 0.000 0.813 28 L CB 0.386 42.586 42.059 0.236 0.000 1.110 28 L HN 0.365 nan 8.230 nan 0.000 0.466 29 R N 0.154 120.723 120.500 0.115 0.000 2.738 29 R HA 0.175 4.515 4.340 0.001 0.000 0.275 29 R C 0.108 176.473 176.300 0.108 0.000 1.121 29 R CA -0.443 55.709 56.100 0.088 0.000 1.207 29 R CB 0.570 30.921 30.300 0.085 0.000 1.141 29 R HN 0.765 nan 8.270 nan 0.000 0.571 30 S N 0.518 116.248 115.700 0.049 0.000 2.562 30 S HA 0.219 4.690 4.470 0.001 0.000 0.281 30 S C 0.195 174.856 174.600 0.101 0.000 1.333 30 S CA -0.420 57.800 58.200 0.033 0.000 1.052 30 S CB 0.323 63.505 63.200 -0.030 0.000 0.884 30 S HN 0.362 nan 8.310 nan 0.000 0.506 31 I N 1.767 122.429 120.570 0.154 0.000 2.474 31 I HA 0.503 4.674 4.170 0.001 0.000 0.294 31 I C -0.099 175.960 176.117 -0.095 0.000 1.005 31 I CA -0.488 60.837 61.300 0.041 0.000 1.113 31 I CB 2.014 40.054 38.000 0.066 0.000 1.289 31 I HN 0.705 nan 8.210 nan 0.000 0.436 32 K N 7.271 127.530 120.400 -0.235 0.000 2.471 32 K HA 0.694 5.015 4.320 0.001 0.000 0.252 32 K C -1.754 174.604 176.600 -0.403 0.000 0.938 32 K CA -0.441 55.684 56.287 -0.271 0.000 0.796 32 K CB 1.577 33.997 32.500 -0.135 0.000 1.161 32 K HN 0.538 nan 8.250 nan 0.000 0.425 33 I N 3.656 123.989 120.570 -0.395 0.000 2.498 33 I HA 0.304 4.475 4.170 0.001 0.000 0.290 33 I C -0.972 175.085 176.117 -0.099 0.000 1.032 33 I CA -0.681 60.429 61.300 -0.316 0.000 1.073 33 I CB 2.147 39.938 38.000 -0.349 0.000 1.251 33 I HN 0.671 nan 8.210 nan 0.000 0.426 34 E N 6.559 126.785 120.200 0.043 0.000 2.292 34 E HA 0.707 5.058 4.350 0.001 0.000 0.272 34 E C -1.940 174.719 176.600 0.099 0.000 0.881 34 E CA -0.814 55.683 56.400 0.161 0.000 0.754 34 E CB 2.253 32.148 29.700 0.325 0.000 1.201 34 E HN 0.331 nan 8.360 nan 0.000 0.425 35 L N 2.343 123.617 121.223 0.085 0.000 2.334 35 L HA 0.660 5.001 4.340 0.001 0.000 0.272 35 L C 1.041 177.933 176.870 0.038 0.000 1.020 35 L CA 0.477 55.350 54.840 0.055 0.000 0.812 35 L CB 1.764 43.850 42.059 0.045 0.000 1.264 35 L HN 0.945 nan 8.230 nan 0.000 0.439 36 G N 1.574 110.388 108.800 0.023 0.000 2.295 36 G HA2 -0.226 3.735 3.960 0.001 0.000 0.287 36 G HA3 -0.226 3.735 3.960 0.001 0.000 0.287 36 G C 0.616 175.521 174.900 0.008 0.000 1.055 36 G CA 0.533 45.638 45.100 0.009 0.000 0.922 36 G HN 0.561 nan 8.290 nan 0.000 0.503 37 V N -0.532 119.391 119.914 0.014 0.000 2.951 37 V HA 0.331 4.452 4.120 0.001 0.000 0.255 37 V C 1.421 177.522 176.094 0.011 0.000 1.088 37 V CA 1.156 63.464 62.300 0.014 0.000 1.109 37 V CB -0.019 31.820 31.823 0.027 0.000 0.724 37 V HN 0.430 nan 8.190 nan 0.000 0.471 38 L N 0.691 121.919 121.223 0.008 0.000 2.264 38 L HA 0.358 4.699 4.340 0.001 0.000 0.289 38 L C 1.062 177.938 176.870 0.009 0.000 1.044 38 L CA -0.358 54.488 54.840 0.011 0.000 0.807 38 L CB 1.317 43.381 42.059 0.008 0.000 1.192 38 L HN -0.005 nan 8.230 nan 0.000 0.425 39 K N 1.267 121.679 120.400 0.019 0.000 2.103 39 K HA -0.012 4.309 4.320 0.001 0.000 0.204 39 K C 1.331 177.953 176.600 0.035 0.000 1.052 39 K CA 1.119 57.418 56.287 0.020 0.000 0.945 39 K CB 0.137 32.647 32.500 0.018 0.000 0.722 39 K HN 0.474 nan 8.250 nan 0.000 0.443 40 N N 0.004 118.741 118.700 0.061 0.000 2.280 40 N HA 0.101 4.842 4.740 0.001 0.000 0.192 40 N C -0.429 175.198 175.510 0.196 0.000 1.109 40 N CA 0.123 53.236 53.050 0.104 0.000 0.855 40 N CB 0.766 39.311 38.487 0.097 0.000 0.974 40 N HN 0.066 nan 8.380 nan 0.000 0.482 41 A N 0.193 123.069 122.820 0.093 0.000 2.282 41 A HA 0.279 4.600 4.320 0.001 0.000 0.319 41 A C 0.748 178.282 177.584 -0.083 0.000 1.121 41 A CA -0.477 51.500 52.037 -0.101 0.000 0.836 41 A CB 1.074 19.861 19.000 -0.356 0.000 1.146 41 A HN 0.015 nan 8.150 nan 0.000 0.494 42 D N 0.257 120.578 120.400 -0.133 0.000 2.277 42 D HA 0.139 4.780 4.640 0.001 0.000 0.208 42 D C 0.700 176.950 176.300 -0.082 0.000 0.962 42 D CA 1.509 55.470 54.000 -0.064 0.000 0.865 42 D CB 0.428 41.207 40.800 -0.035 0.000 0.939 42 D HN 0.684 nan 8.370 nan 0.000 0.510 43 G N -0.121 108.599 108.800 -0.133 0.000 2.755 43 G HA2 0.440 4.401 3.960 0.001 0.000 0.297 43 G HA3 0.440 4.401 3.960 0.001 0.000 0.297 43 G C -1.125 173.713 174.900 -0.104 0.000 1.441 43 G CA -0.399 44.648 45.100 -0.089 0.000 0.964 43 G HN 0.034 nan 8.290 nan 0.000 0.540 44 S N -0.623 115.045 115.700 -0.052 0.000 2.618 44 S HA 0.973 5.444 4.470 0.001 0.000 0.277 44 S C -0.523 174.085 174.600 0.014 0.000 1.138 44 S CA -0.382 57.800 58.200 -0.030 0.000 0.844 44 S CB 2.137 65.319 63.200 -0.031 0.000 1.127 44 S HN 2.396 nan 8.310 nan 0.000 0.474 45 A N 0.841 123.685 122.820 0.039 0.000 2.577 45 A HA 0.723 5.044 4.320 0.001 0.000 0.297 45 A C -1.528 176.116 177.584 0.099 0.000 1.060 45 A CA -0.750 51.332 52.037 0.075 0.000 0.697 45 A CB 0.842 19.901 19.000 0.098 0.000 1.281 45 A HN 0.845 nan 8.150 nan 0.000 0.402 46 I N 1.460 122.095 120.570 0.108 0.000 2.378 46 I HA 0.493 4.663 4.170 0.001 0.000 0.291 46 I C -0.967 175.245 176.117 0.158 0.000 0.992 46 I CA -0.349 61.027 61.300 0.125 0.000 1.154 46 I CB 1.589 39.647 38.000 0.097 0.000 1.315 46 I HN 0.656 nan 8.210 nan 0.000 0.448 47 F N 5.371 125.347 119.950 0.044 0.000 2.507 47 F HA 0.454 4.982 4.527 0.001 0.000 0.325 47 F C -0.506 175.320 175.800 0.042 0.000 1.116 47 F CA -0.333 57.690 58.000 0.039 0.000 0.930 47 F CB 1.476 40.497 39.000 0.036 0.000 1.146 47 F HN 0.415 nan 8.300 nan 0.000 0.447 48 E N 7.309 127.573 120.200 0.106 0.000 2.279 48 E HA 0.282 4.633 4.350 0.001 0.000 0.252 48 E C -0.958 175.740 176.600 0.163 0.000 0.894 48 E CA -0.624 55.868 56.400 0.155 0.000 0.785 48 E CB 2.014 31.749 29.700 0.058 0.000 1.237 48 E HN 0.531 nan 8.360 nan 0.000 0.418 49 M N 2.926 122.692 119.600 0.277 0.000 2.111 49 M HA 0.237 4.718 4.480 0.001 0.000 0.351 49 M C 0.933 177.314 176.300 0.134 0.000 1.214 49 M CA 0.217 55.652 55.300 0.226 0.000 1.120 49 M CB 0.761 33.517 32.600 0.260 0.000 1.443 49 M HN 0.943 nan 8.290 nan 0.000 0.429 50 G N 3.998 112.857 108.800 0.098 0.000 2.646 50 G HA2 -0.357 3.604 3.960 0.001 0.000 0.324 50 G HA3 -0.357 3.604 3.960 0.001 0.000 0.324 50 G C 0.601 175.539 174.900 0.064 0.000 1.195 50 G CA 0.586 45.727 45.100 0.068 0.000 0.976 50 G HN 0.664 nan 8.290 nan 0.000 0.546 51 N N 1.497 120.234 118.700 0.063 0.000 2.236 51 N HA 0.232 4.972 4.740 0.001 0.000 0.196 51 N C 0.103 175.654 175.510 0.069 0.000 1.114 51 N CA 0.888 53.973 53.050 0.059 0.000 0.859 51 N CB 0.549 39.065 38.487 0.049 0.000 0.982 51 N HN 0.468 nan 8.380 nan 0.000 0.493 52 T N 1.034 115.639 114.554 0.085 0.000 2.738 52 T HA 0.300 4.651 4.350 0.001 0.000 0.298 52 T C 0.145 174.916 174.700 0.119 0.000 0.962 52 T CA -0.327 61.827 62.100 0.090 0.000 0.972 52 T CB 1.126 70.046 68.868 0.087 0.000 0.928 52 T HN -0.135 nan 8.240 nan 0.000 0.474 53 K N 2.299 122.761 120.400 0.103 0.000 2.307 53 K HA 0.718 5.039 4.320 0.001 0.000 0.263 53 K C -0.646 176.015 176.600 0.102 0.000 0.973 53 K CA -0.548 55.809 56.287 0.116 0.000 0.846 53 K CB 1.670 34.228 32.500 0.096 0.000 1.100 53 K HN 0.650 nan 8.250 nan 0.000 0.438 54 A N 3.771 126.668 122.820 0.129 0.000 2.365 54 A HA 0.638 4.959 4.320 0.001 0.000 0.318 54 A C -1.215 176.433 177.584 0.106 0.000 1.091 54 A CA -0.786 51.305 52.037 0.090 0.000 0.763 54 A CB 0.838 19.881 19.000 0.072 0.000 1.248 54 A HN 0.826 nan 8.150 nan 0.000 0.442 55 I N 1.433 122.050 120.570 0.077 0.000 2.474 55 I HA 0.730 4.900 4.170 0.001 0.000 0.294 55 I C -0.095 176.067 176.117 0.075 0.000 1.005 55 I CA -0.569 60.780 61.300 0.082 0.000 1.113 55 I CB 1.642 39.687 38.000 0.075 0.000 1.289 55 I HN 0.767 nan 8.210 nan 0.000 0.436 56 A N 6.281 129.145 122.820 0.073 0.000 2.356 56 A HA 0.897 5.218 4.320 0.001 0.000 0.310 56 A C -1.064 176.540 177.584 0.034 0.000 1.075 56 A CA -0.454 51.623 52.037 0.066 0.000 0.746 56 A CB 1.435 20.470 19.000 0.058 0.000 1.221 56 A HN 0.868 nan 8.150 nan 0.000 0.443 57 A N 1.633 124.476 122.820 0.039 0.000 2.350 57 A HA 0.767 5.088 4.320 0.001 0.000 0.324 57 A C -0.909 176.587 177.584 -0.146 0.000 1.118 57 A CA -0.515 51.465 52.037 -0.095 0.000 0.783 57 A CB 1.390 20.326 19.000 -0.106 0.000 1.236 57 A HN 1.198 nan 8.150 nan 0.000 0.457 58 V N 2.090 121.807 119.914 -0.328 0.000 2.487 58 V HA 0.367 4.488 4.120 0.001 0.000 0.298 58 V C -1.492 174.329 176.094 -0.456 0.000 1.028 58 V CA -0.305 61.846 62.300 -0.248 0.000 0.860 58 V CB 1.274 33.020 31.823 -0.129 0.000 0.991 58 V HN 0.773 nan 8.190 nan 0.000 0.427 59 Y N 2.859 123.211 120.300 0.086 0.000 2.478 59 Y HA 0.602 5.153 4.550 0.001 0.000 0.329 59 Y C 1.109 177.010 175.900 0.002 0.000 0.967 59 Y CA -0.451 57.684 58.100 0.058 0.000 1.255 59 Y CB 1.430 39.954 38.460 0.105 0.000 1.103 59 Y HN 0.766 nan 8.280 nan 0.000 0.497 60 G N 3.577 112.410 108.800 0.054 0.000 2.732 60 G HA2 0.165 4.126 3.960 0.001 0.000 0.244 60 G HA3 0.165 4.126 3.960 0.001 0.000 0.244 60 G C -2.563 172.284 174.900 -0.087 0.000 1.226 60 G CA -1.221 43.846 45.100 -0.055 0.000 0.860 60 G HN 0.339 nan 8.290 nan 0.000 0.583 61 P HA 0.076 nan 4.420 nan 0.000 0.257 61 P C -0.428 176.813 177.300 -0.097 0.000 1.162 61 P CA 0.870 63.816 63.100 -0.257 0.000 0.762 61 P CB 0.148 31.486 31.700 -0.604 0.000 0.753 62 K N 1.789 122.165 120.400 -0.038 0.000 2.525 62 K HA 0.340 4.661 4.320 0.001 0.000 0.254 62 K C -0.628 175.981 176.600 0.014 0.000 0.934 62 K CA -0.996 55.292 56.287 0.001 0.000 0.802 62 K CB 1.875 34.385 32.500 0.018 0.000 1.295 62 K HN 0.218 nan 8.250 nan 0.000 0.433 63 E N 3.821 124.033 120.200 0.021 0.000 2.820 63 E HA -0.132 4.219 4.350 0.001 0.000 0.251 63 E C -0.714 175.896 176.600 0.017 0.000 0.944 63 E CA 0.316 56.730 56.400 0.023 0.000 0.955 63 E CB 0.471 30.184 29.700 0.023 0.000 0.904 63 E HN 0.505 nan 8.360 nan 0.000 0.513 64 M N 4.240 123.848 119.600 0.014 0.000 2.185 64 M HA 0.095 4.576 4.480 0.001 0.000 0.357 64 M C 1.643 177.945 176.300 0.003 0.000 1.260 64 M CA 0.404 55.706 55.300 0.003 0.000 1.124 64 M CB 0.751 33.346 32.600 -0.009 0.000 1.600 64 M HN 0.865 nan 8.290 nan 0.000 0.467 65 H N 3.722 122.793 119.070 0.002 0.000 2.355 65 H HA -0.048 4.509 4.556 0.001 0.000 0.293 65 H C -1.518 173.821 175.328 0.019 0.000 1.060 65 H CA 1.720 57.773 56.048 0.009 0.000 1.167 65 H CB -2.846 26.921 29.762 0.008 0.000 1.376 65 H HN 0.639 nan 8.280 nan 0.000 0.549 66 P HA 0.348 nan 4.420 nan 0.000 0.295 66 P C 0.283 177.591 177.300 0.013 0.000 1.354 66 P CA -0.367 62.770 63.100 0.060 0.000 0.814 66 P CB 1.168 32.927 31.700 0.099 0.000 0.935 67 R N 2.360 122.901 120.500 0.070 0.000 2.200 67 R HA -0.173 4.167 4.340 0.001 0.000 0.234 67 R C 1.963 178.285 176.300 0.036 0.000 1.127 67 R CA 1.201 57.326 56.100 0.041 0.000 0.989 67 R CB -0.217 30.115 30.300 0.055 0.000 0.869 67 R HN 0.638 nan 8.270 nan 0.000 0.459 68 H N -0.643 118.433 119.070 0.009 0.000 2.521 68 H HA -0.070 4.487 4.556 0.001 0.000 0.286 68 H C 1.447 176.781 175.328 0.009 0.000 1.034 68 H CA 0.830 56.883 56.048 0.008 0.000 1.278 68 H CB -0.160 29.606 29.762 0.007 0.000 1.386 68 H HN 0.276 nan 8.280 nan 0.000 0.567 69 L N 1.824 122.736 121.223 -0.518 0.000 2.567 69 L HA 0.074 4.415 4.340 0.001 0.000 0.225 69 L C 0.983 177.762 176.870 -0.151 0.000 1.119 69 L CA 0.011 54.630 54.840 -0.368 0.000 0.871 69 L CB 0.122 41.933 42.059 -0.413 0.000 1.036 69 L HN 0.201 nan 8.230 nan 0.000 0.459 70 S N -0.004 115.638 115.700 -0.097 0.000 2.645 70 S HA 0.521 4.992 4.470 0.001 0.000 0.266 70 S C -0.336 174.254 174.600 -0.017 0.000 1.258 70 S CA -0.637 57.539 58.200 -0.039 0.000 0.990 70 S CB 1.313 64.504 63.200 -0.014 0.000 0.967 70 S HN 0.074 nan 8.310 nan 0.000 0.556 71 L N 1.660 122.883 121.223 -0.001 0.000 2.325 71 L HA 0.420 4.761 4.340 0.001 0.000 0.278 71 L C -1.373 175.506 176.870 0.015 0.000 1.023 71 L CA -2.457 52.387 54.840 0.007 0.000 0.811 71 L CB 2.186 44.250 42.059 0.008 0.000 1.249 71 L HN 0.538 nan 8.230 nan 0.000 0.431 72 P HA -0.141 nan 4.420 nan 0.000 0.219 72 P C 0.258 177.565 177.300 0.013 0.000 1.150 72 P CA 1.289 64.398 63.100 0.014 0.000 0.814 72 P CB 0.270 31.977 31.700 0.012 0.000 0.787 73 D N -2.119 118.288 120.400 0.011 0.000 2.473 73 D HA 0.062 4.703 4.640 0.001 0.000 0.230 73 D C 0.881 177.186 176.300 0.009 0.000 1.097 73 D CA 0.096 54.098 54.000 0.005 0.000 0.861 73 D CB 0.341 41.141 40.800 -0.000 0.000 1.114 73 D HN 0.120 nan 8.370 nan 0.000 0.500 74 R N 0.268 120.781 120.500 0.022 0.000 2.892 74 R HA 0.720 5.061 4.340 0.001 0.000 0.265 74 R C -0.582 175.757 176.300 0.064 0.000 1.025 74 R CA -0.843 55.279 56.100 0.037 0.000 0.982 74 R CB 2.062 32.379 30.300 0.028 0.000 1.185 74 R HN 0.022 nan 8.270 nan 0.000 0.484 75 A N 1.067 123.948 122.820 0.102 0.000 2.322 75 A HA 0.407 4.728 4.320 0.001 0.000 0.269 75 A C -0.291 177.325 177.584 0.052 0.000 1.094 75 A CA -0.429 51.671 52.037 0.105 0.000 0.807 75 A CB 0.764 19.864 19.000 0.167 0.000 1.047 75 A HN 0.362 nan 8.150 nan 0.000 0.487 76 V N 3.305 123.234 119.914 0.027 0.000 2.350 76 V HA 0.213 4.334 4.120 0.001 0.000 0.276 76 V C 0.098 176.186 176.094 -0.010 0.000 1.028 76 V CA -0.188 62.113 62.300 0.002 0.000 0.860 76 V CB 0.860 32.675 31.823 -0.013 0.000 0.990 76 V HN 0.705 nan 8.190 nan 0.000 0.453 77 L N 6.102 127.316 121.223 -0.015 0.000 2.380 77 L HA 0.481 4.822 4.340 0.001 0.000 0.273 77 L C 0.368 177.202 176.870 -0.060 0.000 1.138 77 L CA -0.158 54.660 54.840 -0.035 0.000 0.832 77 L CB 0.699 42.742 42.059 -0.027 0.000 1.124 77 L HN 0.559 nan 8.230 nan 0.000 0.454 78 R N 2.594 123.034 120.500 -0.100 0.000 2.371 78 R HA 0.532 4.873 4.340 0.001 0.000 0.312 78 R C -1.325 174.833 176.300 -0.237 0.000 0.980 78 R CA -0.411 55.600 56.100 -0.147 0.000 0.867 78 R CB 1.900 32.108 30.300 -0.154 0.000 1.163 78 R HN 0.309 nan 8.270 nan 0.000 0.492 79 V N 3.317 123.124 119.914 -0.178 0.000 2.495 79 V HA 0.513 4.634 4.120 0.001 0.000 0.298 79 V C -0.183 175.834 176.094 -0.128 0.000 1.031 79 V CA -0.833 61.368 62.300 -0.165 0.000 0.871 79 V CB 1.917 33.696 31.823 -0.074 0.000 0.988 79 V HN 0.607 nan 8.190 nan 0.000 0.432 80 R N 3.250 123.676 120.500 -0.123 0.000 2.435 80 R HA 0.393 4.734 4.340 0.001 0.000 0.308 80 R C -1.820 174.559 176.300 0.131 0.000 0.975 80 R CA -0.609 55.503 56.100 0.020 0.000 0.867 80 R CB 1.332 31.667 30.300 0.058 0.000 1.171 80 R HN 0.783 nan 8.270 nan 0.000 0.470 81 Y N 4.802 125.130 120.300 0.048 0.000 2.326 81 Y HA 0.323 4.873 4.550 0.001 0.000 0.337 81 Y C -1.102 174.881 175.900 0.139 0.000 1.023 81 Y CA -0.115 58.024 58.100 0.065 0.000 1.143 81 Y CB 0.608 39.079 38.460 0.019 0.000 1.183 81 Y HN 0.561 nan 8.280 nan 0.000 0.485 82 H N 7.428 126.198 119.070 -0.500 0.000 2.974 82 H HA 0.415 4.971 4.556 0.001 0.000 0.366 82 H C -1.577 173.470 175.328 -0.468 0.000 1.155 82 H CA -0.996 54.849 56.048 -0.339 0.000 1.186 82 H CB 1.626 31.314 29.762 -0.123 0.000 1.799 82 H HN 0.770 nan 8.280 nan 0.000 0.541 83 M N 3.691 122.718 119.600 -0.956 0.000 2.205 83 M HA 0.160 4.641 4.480 0.001 0.000 0.344 83 M C 0.376 176.175 176.300 -0.834 0.000 1.085 83 M CA -0.970 53.907 55.300 -0.705 0.000 1.001 83 M CB 1.665 34.024 32.600 -0.402 0.000 1.626 83 M HN 0.655 nan 8.290 nan 0.000 0.442 84 T N 0.004 114.203 114.554 -0.591 0.000 2.926 84 T HA 0.164 4.515 4.350 0.001 0.000 0.307 84 T C -2.039 172.272 174.700 -0.650 0.000 1.059 84 T CA -1.196 60.496 62.100 -0.681 0.000 1.122 84 T CB 0.304 68.575 68.868 -0.994 0.000 0.972 84 T HN 0.398 nan 8.240 nan 0.000 0.545 85 P HA -0.050 nan 4.420 nan 0.000 0.218 85 P C 0.656 177.845 177.300 -0.186 0.000 1.146 85 P CA 0.912 63.841 63.100 -0.285 0.000 0.813 85 P CB -0.220 31.400 31.700 -0.134 0.000 0.778 86 F N -2.188 117.748 119.950 -0.023 0.000 2.730 86 F HA 0.408 4.936 4.527 0.001 0.000 0.295 86 F C 1.231 177.020 175.800 -0.019 0.000 1.143 86 F CA -0.563 57.428 58.000 -0.015 0.000 1.367 86 F CB -1.425 37.572 39.000 -0.005 0.000 0.970 86 F HN -0.163 nan 8.300 nan 0.000 0.514 87 S N -1.486 114.208 115.700 -0.010 0.000 2.503 87 S HA 0.140 4.610 4.470 0.001 0.000 0.217 87 S C 0.870 175.486 174.600 0.027 0.000 0.999 87 S CA 0.537 58.747 58.200 0.017 0.000 0.914 87 S CB -0.726 62.411 63.200 -0.104 0.000 0.782 87 S HN 0.470 nan 8.310 nan 0.000 0.520 88 T N -0.844 113.721 114.554 0.018 0.000 2.762 88 T HA 0.551 4.902 4.350 0.001 0.000 0.272 88 T C -0.216 174.505 174.700 0.035 0.000 0.982 88 T CA -0.417 61.693 62.100 0.016 0.000 1.013 88 T CB 0.818 69.681 68.868 -0.008 0.000 1.309 88 T HN -0.097 nan 8.240 nan 0.000 0.572 89 D N 0.139 120.554 120.400 0.026 0.000 2.201 89 D HA 0.088 4.729 4.640 0.001 0.000 0.209 89 D C 0.223 176.541 176.300 0.029 0.000 0.961 89 D CA 0.679 54.698 54.000 0.031 0.000 0.861 89 D CB 0.271 41.088 40.800 0.029 0.000 0.997 89 D HN 0.527 nan 8.370 nan 0.000 0.486 90 E N 1.388 121.599 120.200 0.018 0.000 2.134 90 E HA 0.170 4.521 4.350 0.001 0.000 0.278 90 E C -0.343 176.264 176.600 0.011 0.000 0.959 90 E CA -0.536 55.874 56.400 0.016 0.000 0.783 90 E CB 1.733 31.440 29.700 0.010 0.000 1.095 90 E HN 0.078 nan 8.360 nan 0.000 0.399 91 R N 2.346 122.857 120.500 0.019 0.000 2.638 91 R HA -0.080 4.261 4.340 0.001 0.000 0.351 91 R C -0.006 176.289 176.300 -0.008 0.000 0.871 91 R CA 0.424 56.532 56.100 0.014 0.000 1.091 91 R CB -0.294 30.023 30.300 0.029 0.000 0.900 91 R HN 0.451 nan 8.270 nan 0.000 0.405 92 K N 4.372 124.752 120.400 -0.033 0.000 2.412 92 K HA -0.021 4.300 4.320 0.001 0.000 0.281 92 K C 0.208 176.783 176.600 -0.043 0.000 1.027 92 K CA -0.283 55.977 56.287 -0.045 0.000 0.989 92 K CB 0.229 32.683 32.500 -0.077 0.000 0.935 92 K HN 0.752 nan 8.250 nan 0.000 0.475 93 N N 3.427 122.115 118.700 -0.020 0.000 2.458 93 N HA 0.007 4.748 4.740 0.001 0.000 0.258 93 N C -1.314 174.202 175.510 0.009 0.000 1.219 93 N CA -1.518 51.531 53.050 -0.002 0.000 0.902 93 N CB 1.370 39.862 38.487 0.008 0.000 1.076 93 N HN 0.453 nan 8.380 nan 0.000 0.455 94 P HA -0.043 nan 4.420 nan 0.000 0.221 94 P C -0.087 177.304 177.300 0.153 0.000 1.150 94 P CA 0.537 63.707 63.100 0.116 0.000 0.800 94 P CB 0.018 31.767 31.700 0.082 0.000 0.787 95 A N 1.950 124.815 122.820 0.074 0.000 2.546 95 A HA 0.278 4.599 4.320 0.001 0.000 0.243 95 A C -2.047 175.582 177.584 0.076 0.000 1.063 95 A CA -0.794 51.277 52.037 0.057 0.000 0.757 95 A CB -1.171 17.848 19.000 0.033 0.000 0.991 95 A HN 0.118 nan 8.150 nan 0.000 0.503 96 P HA 0.181 nan 4.420 nan 0.000 0.267 96 P C -0.090 177.251 177.300 0.068 0.000 1.205 96 P CA 0.040 63.201 63.100 0.101 0.000 0.765 96 P CB 0.817 32.568 31.700 0.085 0.000 0.828 97 S N 2.720 118.461 115.700 0.069 0.000 2.646 97 S HA 0.340 4.811 4.470 0.001 0.000 0.276 97 S C 1.216 175.837 174.600 0.035 0.000 1.222 97 S CA -0.817 57.408 58.200 0.041 0.000 1.014 97 S CB 1.413 64.633 63.200 0.032 0.000 0.991 97 S HN 0.294 nan 8.310 nan 0.000 0.533 98 R N 0.686 121.196 120.500 0.017 0.000 2.117 98 R HA -0.136 4.205 4.340 0.001 0.000 0.243 98 R C 2.471 178.770 176.300 -0.003 0.000 1.143 98 R CA 1.597 57.700 56.100 0.006 0.000 0.968 98 R CB -0.435 29.863 30.300 -0.003 0.000 0.863 98 R HN 0.708 nan 8.270 nan 0.000 0.444 99 R N 1.670 122.167 120.500 -0.006 0.000 2.096 99 R HA -0.157 4.184 4.340 0.001 0.000 0.235 99 R C 1.562 177.847 176.300 -0.026 0.000 1.127 99 R CA 1.673 57.757 56.100 -0.027 0.000 0.968 99 R CB -0.031 30.253 30.300 -0.025 0.000 0.861 99 R HN 0.358 nan 8.270 nan 0.000 0.440 100 E N 0.193 120.424 120.200 0.051 0.000 2.106 100 E HA -0.153 4.198 4.350 0.001 0.000 0.192 100 E C 2.089 178.742 176.600 0.088 0.000 0.984 100 E CA 1.269 57.758 56.400 0.149 0.000 0.806 100 E CB -0.063 29.777 29.700 0.234 0.000 0.750 100 E HN 0.393 nan 8.360 nan 0.000 0.458 101 I N 1.139 121.738 120.570 0.048 0.000 2.252 101 I HA -0.245 3.926 4.170 0.001 0.000 0.245 101 I C 2.658 178.770 176.117 -0.009 0.000 1.102 101 I CA 1.055 62.371 61.300 0.027 0.000 1.385 101 I CB -0.118 37.894 38.000 0.021 0.000 1.064 101 I HN 0.119 nan 8.210 nan 0.000 0.414 102 E N 1.262 121.442 120.200 -0.033 0.000 2.051 102 E HA -0.221 4.130 4.350 0.001 0.000 0.192 102 E C 2.387 178.929 176.600 -0.097 0.000 0.991 102 E CA 1.276 57.641 56.400 -0.058 0.000 0.799 102 E CB -0.045 29.616 29.700 -0.065 0.000 0.748 102 E HN 0.441 nan 8.360 nan 0.000 0.449 103 L N 0.697 121.820 121.223 -0.166 0.000 2.079 103 L HA -0.185 4.156 4.340 0.001 0.000 0.210 103 L C 2.688 179.435 176.870 -0.205 0.000 1.081 103 L CA 1.070 55.727 54.840 -0.305 0.000 0.752 103 L CB -0.394 41.240 42.059 -0.708 0.000 0.896 103 L HN 0.135 nan 8.230 nan 0.000 0.433 104 S N -0.407 115.247 115.700 -0.076 0.000 2.356 104 S HA -0.215 4.256 4.470 0.001 0.000 0.223 104 S C 2.005 176.592 174.600 -0.021 0.000 1.032 104 S CA 1.331 59.537 58.200 0.010 0.000 1.005 104 S CB -0.166 63.068 63.200 0.056 0.000 0.867 104 S HN 0.329 nan 8.310 nan 0.000 0.449 105 K N 1.126 121.507 120.400 -0.032 0.000 2.097 105 K HA -0.050 4.271 4.320 0.001 0.000 0.205 105 K C 1.978 178.555 176.600 -0.037 0.000 1.050 105 K CA 1.073 57.342 56.287 -0.030 0.000 0.938 105 K CB -0.246 32.237 32.500 -0.027 0.000 0.718 105 K HN 0.217 nan 8.250 nan 0.000 0.442 106 V N 1.667 121.547 119.914 -0.057 0.000 2.307 106 V HA -0.236 3.885 4.120 0.001 0.000 0.245 106 V C 2.342 178.406 176.094 -0.051 0.000 1.045 106 V CA 1.552 63.817 62.300 -0.058 0.000 1.024 106 V CB -0.272 31.500 31.823 -0.085 0.000 0.651 106 V HN 0.281 nan 8.190 nan 0.000 0.449 107 I N -0.465 120.069 120.570 -0.060 0.000 2.226 107 I HA -0.238 3.932 4.170 0.001 0.000 0.245 107 I C 2.742 178.845 176.117 -0.022 0.000 1.100 107 I CA 1.571 62.849 61.300 -0.038 0.000 1.374 107 I CB -0.413 37.577 38.000 -0.017 0.000 1.057 107 I HN 0.212 nan 8.210 nan 0.000 0.413 108 R N 1.138 121.624 120.500 -0.023 0.000 2.070 108 R HA -0.195 4.145 4.340 0.001 0.000 0.233 108 R C 2.145 178.435 176.300 -0.016 0.000 1.137 108 R CA 1.748 57.834 56.100 -0.022 0.000 0.945 108 R CB -0.166 30.118 30.300 -0.026 0.000 0.845 108 R HN 0.375 nan 8.270 nan 0.000 0.430 109 E N -0.267 119.924 120.200 -0.015 0.000 2.160 109 E HA -0.198 4.153 4.350 0.001 0.000 0.195 109 E C 1.863 178.460 176.600 -0.004 0.000 0.991 109 E CA 1.064 57.459 56.400 -0.009 0.000 0.810 109 E CB -0.058 29.637 29.700 -0.009 0.000 0.742 109 E HN 0.456 nan 8.360 nan 0.000 0.466 110 A N 1.127 123.942 122.820 -0.008 0.000 1.858 110 A HA -0.156 4.165 4.320 0.001 0.000 0.216 110 A C 2.165 179.749 177.584 -0.000 0.000 1.190 110 A CA 1.033 53.068 52.037 -0.003 0.000 0.617 110 A CB -0.603 18.390 19.000 -0.012 0.000 0.827 110 A HN 0.143 nan 8.150 nan 0.000 0.443 111 L N -0.971 120.250 121.223 -0.003 0.000 2.141 111 L HA -0.155 4.186 4.340 0.001 0.000 0.209 111 L C 2.502 179.377 176.870 0.009 0.000 1.094 111 L CA 1.312 56.153 54.840 0.002 0.000 0.763 111 L CB -0.493 41.564 42.059 -0.004 0.000 0.908 111 L HN 0.476 nan 8.230 nan 0.000 0.437 112 E N -0.138 120.065 120.200 0.005 0.000 2.204 112 E HA -0.196 4.155 4.350 0.001 0.000 0.195 112 E C 2.212 178.821 176.600 0.014 0.000 0.990 112 E CA 1.405 57.811 56.400 0.011 0.000 0.821 112 E CB 0.084 29.787 29.700 0.005 0.000 0.750 112 E HN 0.515 nan 8.360 nan 0.000 0.477 113 S N -0.388 115.319 115.700 0.012 0.000 2.461 113 S HA 0.073 4.544 4.470 0.001 0.000 0.228 113 S C 1.896 176.505 174.600 0.016 0.000 1.005 113 S CA 0.551 58.758 58.200 0.012 0.000 0.942 113 S CB 0.450 63.656 63.200 0.010 0.000 0.776 113 S HN 0.251 nan 8.310 nan 0.000 0.514 114 A N 1.285 124.117 122.820 0.020 0.000 1.942 114 A HA 0.503 4.824 4.320 0.001 0.000 0.209 114 A C 0.933 178.539 177.584 0.037 0.000 1.214 114 A CA 0.209 52.262 52.037 0.027 0.000 0.686 114 A CB -0.397 18.620 19.000 0.027 0.000 0.871 114 A HN 0.353 nan 8.150 nan 0.000 0.460 115 V N 1.975 121.914 119.914 0.041 0.000 2.521 115 V HA 0.096 4.217 4.120 0.001 0.000 0.286 115 V C 0.195 176.332 176.094 0.071 0.000 1.034 115 V CA 0.001 62.339 62.300 0.063 0.000 1.045 115 V CB 0.891 32.750 31.823 0.060 0.000 0.974 115 V HN 0.429 nan 8.190 nan 0.000 0.480 116 L N 6.443 127.720 121.223 0.089 0.000 2.376 116 L HA 0.052 4.393 4.340 0.001 0.000 0.250 116 L C 1.447 178.373 176.870 0.093 0.000 1.335 116 L CA -0.175 54.704 54.840 0.065 0.000 1.214 116 L CB -0.096 41.984 42.059 0.035 0.000 1.395 116 L HN 0.779 nan 8.230 nan 0.000 0.424 117 V N -2.145 117.827 119.914 0.097 0.000 2.759 117 V HA -0.175 3.946 4.120 0.001 0.000 0.256 117 V C 2.064 178.197 176.094 0.066 0.000 1.080 117 V CA 1.011 63.393 62.300 0.137 0.000 1.101 117 V CB -0.421 31.457 31.823 0.093 0.000 0.698 117 V HN 0.523 nan 8.190 nan 0.000 0.477 118 E N 0.861 121.060 120.200 -0.002 0.000 2.208 118 E HA -0.223 4.128 4.350 0.001 0.000 0.202 118 E C 1.765 178.287 176.600 -0.131 0.000 1.014 118 E CA 1.657 58.027 56.400 -0.050 0.000 0.819 118 E CB -0.568 29.098 29.700 -0.056 0.000 0.735 118 E HN 0.577 nan 8.360 nan 0.000 0.469 119 L N -1.248 119.807 121.223 -0.281 0.000 2.395 119 L HA 0.025 4.366 4.340 0.001 0.000 0.218 119 L C 0.186 176.559 176.870 -0.829 0.000 1.130 119 L CA 0.917 55.372 54.840 -0.642 0.000 0.826 119 L CB 0.086 41.544 42.059 -1.001 0.000 0.941 119 L HN 0.032 nan 8.230 nan 0.000 0.451 120 F N -0.435 119.518 119.950 0.006 0.000 2.531 120 F HA 0.394 4.922 4.527 0.002 0.000 0.333 120 F C -2.264 173.539 175.800 0.005 0.000 1.292 120 F CA -2.423 55.581 58.000 0.007 0.000 1.184 120 F CB 0.091 39.097 39.000 0.009 0.000 1.426 120 F HN -0.162 nan 8.300 nan 0.000 0.559 121 P HA 0.213 nan 4.420 nan 0.000 0.274 121 P C 0.266 177.612 177.300 0.076 0.000 1.231 121 P CA -0.161 62.979 63.100 0.067 0.000 0.790 121 P CB 0.678 32.395 31.700 0.027 0.000 0.951 122 R N -2.284 118.248 120.500 0.055 0.000 3.953 122 R HA -0.116 4.225 4.340 0.001 0.000 0.340 122 R C 0.377 176.706 176.300 0.048 0.000 1.195 122 R CA 1.444 57.570 56.100 0.043 0.000 0.929 122 R CB -3.132 27.191 30.300 0.039 0.000 1.402 122 R HN 0.767 nan 8.270 nan 0.000 0.540 123 T N -3.396 111.198 114.554 0.067 0.000 2.940 123 T HA 0.866 5.217 4.350 0.001 0.000 0.288 123 T C -0.309 174.410 174.700 0.032 0.000 1.045 123 T CA -0.175 61.958 62.100 0.054 0.000 1.018 123 T CB 2.908 71.822 68.868 0.077 0.000 1.151 123 T HN 0.344 nan 8.240 nan 0.000 0.529 124 A N 1.553 124.379 122.820 0.010 0.000 2.356 124 A HA 0.757 5.078 4.320 0.001 0.000 0.310 124 A C -0.618 176.955 177.584 -0.018 0.000 1.075 124 A CA -0.990 51.046 52.037 -0.003 0.000 0.746 124 A CB 0.668 19.665 19.000 -0.004 0.000 1.221 124 A HN 0.877 nan 8.150 nan 0.000 0.443 125 I N 2.495 123.046 120.570 -0.031 0.000 2.330 125 I HA 0.241 4.412 4.170 0.001 0.000 0.289 125 I C -0.848 175.245 176.117 -0.040 0.000 1.001 125 I CA -0.556 60.717 61.300 -0.045 0.000 1.193 125 I CB 1.536 39.492 38.000 -0.072 0.000 1.345 125 I HN 0.495 nan 8.210 nan 0.000 0.461 126 D N 6.253 126.657 120.400 0.007 0.000 2.264 126 D HA 0.328 4.969 4.640 0.001 0.000 0.250 126 D C -0.477 175.771 176.300 -0.087 0.000 1.113 126 D CA -0.006 53.963 54.000 -0.052 0.000 0.871 126 D CB 2.256 43.174 40.800 0.198 0.000 1.167 126 D HN 0.060 nan 8.370 nan 0.000 0.447 127 V N 3.905 123.655 119.914 -0.275 0.000 2.357 127 V HA 0.298 4.419 4.120 0.001 0.000 0.281 127 V C -0.572 175.355 176.094 -0.278 0.000 1.015 127 V CA -0.736 61.463 62.300 -0.168 0.000 0.827 127 V CB 0.248 32.011 31.823 -0.099 0.000 1.018 127 V HN 0.319 nan 8.190 nan 0.000 0.432 128 F N 2.027 122.013 119.950 0.060 0.000 2.404 128 F HA 0.677 5.205 4.527 0.001 0.000 0.339 128 F C 0.795 176.618 175.800 0.039 0.000 1.105 128 F CA -0.255 57.785 58.000 0.066 0.000 1.087 128 F CB 2.019 41.086 39.000 0.111 0.000 1.143 128 F HN 0.261 nan 8.300 nan 0.000 0.491 129 T N 2.084 116.757 114.554 0.198 0.000 2.937 129 T HA 0.580 4.931 4.350 0.001 0.000 0.297 129 T C -0.643 174.077 174.700 0.033 0.000 0.991 129 T CA -0.559 61.598 62.100 0.095 0.000 0.990 129 T CB 1.190 70.100 68.868 0.070 0.000 0.991 129 T HN 0.727 nan 8.240 nan 0.000 0.440 130 E N 2.803 123.012 120.200 0.016 0.000 2.212 130 E HA 0.715 5.065 4.350 0.001 0.000 0.268 130 E C -0.995 175.541 176.600 -0.106 0.000 0.902 130 E CA -0.748 55.626 56.400 -0.043 0.000 0.779 130 E CB 1.191 30.911 29.700 0.034 0.000 1.172 130 E HN 0.577 nan 8.360 nan 0.000 0.409 131 I N 2.462 122.900 120.570 -0.220 0.000 2.315 131 I HA 0.221 4.392 4.170 0.001 0.000 0.291 131 I C 1.113 177.169 176.117 -0.102 0.000 1.006 131 I CA -0.087 61.120 61.300 -0.155 0.000 1.265 131 I CB 1.421 39.295 38.000 -0.209 0.000 1.387 131 I HN 0.736 nan 8.210 nan 0.000 0.475 132 L N 4.880 126.103 121.223 -0.000 0.000 2.354 132 L HA 0.248 4.589 4.340 0.001 0.000 0.212 132 L C 0.343 177.280 176.870 0.111 0.000 1.091 132 L CA 0.371 55.261 54.840 0.084 0.000 0.828 132 L CB -0.164 41.974 42.059 0.132 0.000 0.973 132 L HN 0.555 nan 8.230 nan 0.000 0.461 133 Q N -0.093 119.748 119.800 0.067 0.000 2.268 133 Q HA 0.610 4.951 4.340 0.001 0.000 0.266 133 Q C -1.238 174.788 176.000 0.043 0.000 1.006 133 Q CA -0.333 55.510 55.803 0.067 0.000 0.824 133 Q CB 2.910 31.693 28.738 0.076 0.000 1.306 133 Q HN 0.150 nan 8.270 nan 0.000 0.424 134 A N 1.866 124.705 122.820 0.031 0.000 2.287 134 A HA 0.519 4.840 4.320 0.001 0.000 0.317 134 A C -0.563 177.040 177.584 0.032 0.000 1.220 134 A CA -0.279 51.774 52.037 0.027 0.000 0.835 134 A CB 0.598 19.604 19.000 0.010 0.000 1.180 134 A HN 0.760 nan 8.150 nan 0.000 0.500 135 D N 1.171 121.594 120.400 0.037 0.000 2.785 135 D HA 0.483 5.123 4.640 0.001 0.000 0.324 135 D C 0.055 176.372 176.300 0.029 0.000 1.523 135 D CA 1.088 55.109 54.000 0.035 0.000 0.789 135 D CB 0.226 41.052 40.800 0.043 0.000 1.171 135 D HN 1.482 nan 8.370 nan 0.000 0.447 136 A N -1.131 121.702 122.820 0.022 0.000 2.437 136 A HA 0.368 4.688 4.320 0.001 0.000 0.686 136 A C 1.327 178.921 177.584 0.016 0.000 0.140 136 A CA 0.294 52.336 52.037 0.010 0.000 0.026 136 A CB -1.325 17.675 19.000 0.001 0.000 3.974 136 A HN 1.284 nan 8.150 nan 0.000 0.548 137 G N -0.407 108.391 108.800 -0.004 0.000 2.166 137 G HA2 -0.059 3.902 3.960 0.001 0.000 0.260 137 G HA3 -0.059 3.902 3.960 0.001 0.000 0.260 137 G C 1.651 176.553 174.900 0.004 0.000 0.986 137 G CA 1.870 46.963 45.100 -0.012 0.000 0.683 137 G HN 2.604 nan 8.290 nan 0.000 0.527 138 S N 0.264 115.987 115.700 0.038 0.000 2.423 138 S HA -0.132 4.339 4.470 0.001 0.000 0.231 138 S C 2.197 176.895 174.600 0.162 0.000 1.014 138 S CA 1.416 59.679 58.200 0.105 0.000 0.965 138 S CB -0.289 63.002 63.200 0.151 0.000 0.785 138 S HN 1.013 nan 8.310 nan 0.000 0.495 139 R N 1.102 121.624 120.500 0.037 0.000 2.148 139 R HA 0.159 4.500 4.340 0.001 0.000 0.223 139 R C 1.978 178.249 176.300 -0.049 0.000 1.088 139 R CA 1.086 57.148 56.100 -0.064 0.000 0.985 139 R CB -0.609 29.558 30.300 -0.223 0.000 0.880 139 R HN 0.425 nan 8.270 nan 0.000 0.451 140 L N 0.708 121.891 121.223 -0.067 0.000 2.127 140 L HA 0.010 4.351 4.340 0.001 0.000 0.203 140 L C 2.413 179.172 176.870 -0.185 0.000 1.080 140 L CA 0.294 55.066 54.840 -0.113 0.000 0.768 140 L CB -0.119 41.872 42.059 -0.113 0.000 0.924 140 L HN -0.043 nan 8.230 nan 0.000 0.444 141 V N -0.715 119.105 119.914 -0.156 0.000 2.490 141 V HA -0.288 3.833 4.120 0.001 0.000 0.250 141 V C 2.718 178.712 176.094 -0.168 0.000 1.061 141 V CA 2.004 64.157 62.300 -0.245 0.000 1.064 141 V CB -0.425 31.385 31.823 -0.021 0.000 0.670 141 V HN 0.525 nan 8.190 nan 0.000 0.461 142 S N 0.034 115.721 115.700 -0.022 0.000 2.355 142 S HA -0.166 4.305 4.470 0.001 0.000 0.222 142 S C 1.974 176.573 174.600 -0.003 0.000 1.031 142 S CA 1.764 59.991 58.200 0.046 0.000 0.993 142 S CB -0.294 63.038 63.200 0.220 0.000 0.859 142 S HN 0.433 nan 8.310 nan 0.000 0.453 143 L N 1.374 122.575 121.223 -0.038 0.000 2.046 143 L HA 0.098 4.439 4.340 0.001 0.000 0.208 143 L C 2.409 179.226 176.870 -0.087 0.000 1.077 143 L CA 1.991 56.801 54.840 -0.050 0.000 0.747 143 L CB -0.642 41.380 42.059 -0.062 0.000 0.896 143 L HN 0.395 nan 8.230 nan 0.000 0.432 144 M N -1.002 118.477 119.600 -0.202 0.000 2.132 144 M HA -0.132 4.349 4.480 0.001 0.000 0.263 144 M C 2.321 178.562 176.300 -0.097 0.000 1.065 144 M CA 1.598 56.754 55.300 -0.241 0.000 1.122 144 M CB -0.606 31.615 32.600 -0.631 0.000 1.365 144 M HN 0.437 nan 8.290 nan 0.000 0.411 145 A N 0.599 123.367 122.820 -0.087 0.000 1.940 145 A HA -0.102 4.219 4.320 0.001 0.000 0.219 145 A C 2.366 179.986 177.584 0.061 0.000 1.176 145 A CA 2.046 54.136 52.037 0.089 0.000 0.631 145 A CB -0.876 18.189 19.000 0.108 0.000 0.814 145 A HN 0.506 nan 8.150 nan 0.000 0.446 146 A N -1.058 121.775 122.820 0.023 0.000 1.873 146 A HA -0.070 4.251 4.320 0.001 0.000 0.215 146 A C 2.470 180.065 177.584 0.018 0.000 1.186 146 A CA 2.036 54.084 52.037 0.018 0.000 0.616 146 A CB -1.095 17.910 19.000 0.010 0.000 0.823 146 A HN 0.537 nan 8.150 nan 0.000 0.442 147 S N -0.463 115.247 115.700 0.017 0.000 2.365 147 S HA -0.161 4.310 4.470 0.001 0.000 0.225 147 S C 1.927 176.555 174.600 0.046 0.000 1.039 147 S CA 1.743 59.961 58.200 0.030 0.000 1.033 147 S CB -0.498 62.722 63.200 0.033 0.000 0.887 147 S HN 0.465 nan 8.310 nan 0.000 0.447 148 L N 0.777 122.039 121.223 0.066 0.000 2.093 148 L HA -0.014 4.327 4.340 0.001 0.000 0.208 148 L C 2.842 179.741 176.870 0.048 0.000 1.085 148 L CA 1.131 56.016 54.840 0.075 0.000 0.755 148 L CB -0.576 41.557 42.059 0.124 0.000 0.904 148 L HN 0.390 nan 8.230 nan 0.000 0.435 149 A N -0.124 122.719 122.820 0.039 0.000 1.972 149 A HA -0.137 4.183 4.320 0.001 0.000 0.219 149 A C 2.244 179.823 177.584 -0.010 0.000 1.169 149 A CA 1.280 53.322 52.037 0.009 0.000 0.635 149 A CB -0.566 18.433 19.000 -0.001 0.000 0.810 149 A HN 0.348 nan 8.150 nan 0.000 0.446 150 L N -0.890 120.332 121.223 -0.001 0.000 2.027 150 L HA -0.161 4.180 4.340 0.001 0.000 0.206 150 L C 3.096 179.968 176.870 0.004 0.000 1.074 150 L CA 1.077 55.913 54.840 -0.007 0.000 0.745 150 L CB -0.500 41.562 42.059 0.004 0.000 0.898 150 L HN 0.412 nan 8.230 nan 0.000 0.433 151 A N -0.311 122.521 122.820 0.021 0.000 1.972 151 A HA -0.292 4.029 4.320 0.001 0.000 0.219 151 A C 1.939 179.533 177.584 0.016 0.000 1.169 151 A CA 2.160 54.212 52.037 0.026 0.000 0.635 151 A CB -0.632 18.389 19.000 0.035 0.000 0.810 151 A HN 0.457 nan 8.150 nan 0.000 0.446 152 D N -0.268 120.138 120.400 0.011 0.000 2.144 152 D HA 0.034 4.675 4.640 0.001 0.000 0.200 152 D C 1.808 178.103 176.300 -0.008 0.000 0.978 152 D CA 1.266 55.268 54.000 0.004 0.000 0.833 152 D CB -0.165 40.636 40.800 0.003 0.000 0.961 152 D HN 0.335 nan 8.370 nan 0.000 0.470 153 A N -0.628 122.179 122.820 -0.021 0.000 2.239 153 A HA 0.361 4.682 4.320 0.001 0.000 0.209 153 A C 1.769 179.339 177.584 -0.023 0.000 1.171 153 A CA 0.998 53.014 52.037 -0.036 0.000 0.768 153 A CB -0.782 18.180 19.000 -0.062 0.000 0.790 153 A HN 0.452 nan 8.150 nan 0.000 0.478 154 G N -0.786 108.013 108.800 -0.002 0.000 2.221 154 G HA2 -0.239 3.722 3.960 0.001 0.000 0.265 154 G HA3 -0.239 3.722 3.960 0.001 0.000 0.265 154 G C -0.004 174.915 174.900 0.033 0.000 1.041 154 G CA 0.394 45.505 45.100 0.018 0.000 0.807 154 G HN 0.496 nan 8.290 nan 0.000 0.502 155 I N 1.358 121.942 120.570 0.022 0.000 2.342 155 I HA 0.293 4.464 4.170 0.001 0.000 0.291 155 I C -1.729 174.451 176.117 0.105 0.000 1.010 155 I CA -2.414 58.915 61.300 0.050 0.000 1.308 155 I CB 1.370 39.356 38.000 -0.022 0.000 1.400 155 I HN -0.113 nan 8.210 nan 0.000 0.488 156 P HA 0.226 nan 4.420 nan 0.000 0.267 156 P C -0.885 176.480 177.300 0.108 0.000 1.205 156 P CA 0.144 63.322 63.100 0.130 0.000 0.765 156 P CB 0.512 32.293 31.700 0.135 0.000 0.828 157 M N 1.810 121.456 119.600 0.076 0.000 2.550 157 M HA 0.373 4.854 4.480 0.001 0.000 0.292 157 M C 1.323 177.656 176.300 0.054 0.000 1.221 157 M CA -0.802 54.537 55.300 0.065 0.000 0.873 157 M CB 2.759 35.396 32.600 0.062 0.000 1.727 157 M HN 0.180 nan 8.290 nan 0.000 0.459 158 R N 0.327 120.854 120.500 0.044 0.000 2.091 158 R HA -0.062 4.279 4.340 0.001 0.000 0.238 158 R C 0.068 176.395 176.300 0.046 0.000 1.136 158 R CA 1.343 57.464 56.100 0.036 0.000 0.959 158 R CB -0.009 30.306 30.300 0.024 0.000 0.856 158 R HN 0.593 nan 8.270 nan 0.000 0.437 159 D N -2.328 118.106 120.400 0.056 0.000 2.692 159 D HA 0.249 4.890 4.640 0.001 0.000 0.290 159 D C -1.234 175.130 176.300 0.106 0.000 1.281 159 D CA -0.625 53.427 54.000 0.086 0.000 0.804 159 D CB 0.936 41.766 40.800 0.050 0.000 1.331 159 D HN -0.175 nan 8.370 nan 0.000 0.432 160 L N 0.871 122.207 121.223 0.188 0.000 2.453 160 L HA 0.433 4.773 4.340 0.001 0.000 0.261 160 L C 0.238 177.198 176.870 0.148 0.000 1.179 160 L CA -0.452 54.503 54.840 0.191 0.000 0.813 160 L CB 0.534 42.757 42.059 0.273 0.000 1.110 160 L HN 0.316 nan 8.230 nan 0.000 0.466 161 I N 1.726 122.357 120.570 0.102 0.000 2.339 161 I HA 0.479 4.650 4.170 0.001 0.000 0.290 161 I C -0.046 176.106 176.117 0.058 0.000 0.994 161 I CA -0.180 61.150 61.300 0.050 0.000 1.191 161 I CB 1.596 39.605 38.000 0.014 0.000 1.343 161 I HN 0.585 nan 8.210 nan 0.000 0.458 162 A N 4.662 127.511 122.820 0.048 0.000 2.355 162 A HA 0.966 5.287 4.320 0.001 0.000 0.324 162 A C -0.266 177.316 177.584 -0.002 0.000 1.117 162 A CA -0.570 51.499 52.037 0.053 0.000 0.785 162 A CB 1.670 20.755 19.000 0.140 0.000 1.254 162 A HN 0.818 nan 8.150 nan 0.000 0.453 163 G N -0.264 108.520 108.800 -0.028 0.000 2.742 163 G HA2 0.686 4.647 3.960 0.001 0.000 0.296 163 G HA3 0.686 4.647 3.960 0.001 0.000 0.296 163 G C -1.113 173.763 174.900 -0.040 0.000 1.436 163 G CA 0.096 45.171 45.100 -0.043 0.000 0.928 163 G HN 1.769 nan 8.290 nan 0.000 0.520 164 V N -1.252 118.640 119.914 -0.035 0.000 2.962 164 V HA 0.940 5.061 4.120 0.001 0.000 0.313 164 V C 0.278 176.333 176.094 -0.066 0.000 1.099 164 V CA -1.102 61.180 62.300 -0.029 0.000 0.971 164 V CB 1.506 33.329 31.823 0.001 0.000 1.028 164 V HN 1.663 nan 8.190 nan 0.000 0.430 165 A N 2.110 124.895 122.820 -0.058 0.000 2.276 165 A HA 0.775 5.096 4.320 0.001 0.000 0.300 165 A C -0.390 177.156 177.584 -0.064 0.000 1.235 165 A CA -0.524 51.463 52.037 -0.084 0.000 0.867 165 A CB 1.063 20.021 19.000 -0.069 0.000 1.137 165 A HN 1.393 nan 8.150 nan 0.000 0.527 166 V N 2.557 122.416 119.914 -0.091 0.000 2.630 166 V HA 0.906 5.027 4.120 0.001 0.000 0.305 166 V C 0.531 176.592 176.094 -0.055 0.000 1.046 166 V CA 0.677 62.942 62.300 -0.058 0.000 0.934 166 V CB 1.954 33.742 31.823 -0.058 0.000 1.003 166 V HN 1.367 nan 8.190 nan 0.000 0.451 167 G N 3.747 112.534 108.800 -0.023 0.000 2.721 167 G HA2 0.530 4.491 3.960 0.001 0.000 0.296 167 G HA3 0.530 4.491 3.960 0.001 0.000 0.296 167 G C -1.728 173.178 174.900 0.010 0.000 1.383 167 G CA -0.742 44.351 45.100 -0.012 0.000 0.788 167 G HN 0.724 nan 8.290 nan 0.000 0.500 168 K N 0.121 120.533 120.400 0.019 0.000 2.483 168 K HA 0.662 4.982 4.320 0.001 0.000 0.256 168 K C 0.503 177.126 176.600 0.037 0.000 0.961 168 K CA -0.468 55.837 56.287 0.030 0.000 0.873 168 K CB 1.443 33.965 32.500 0.036 0.000 1.107 168 K HN 0.689 nan 8.250 nan 0.000 0.432 169 A N 2.933 125.777 122.820 0.040 0.000 2.933 169 A HA 0.107 4.428 4.320 0.001 0.000 0.186 169 A C -0.204 177.408 177.584 0.046 0.000 2.018 169 A CA 0.152 52.219 52.037 0.050 0.000 0.978 169 A CB -0.237 18.791 19.000 0.047 0.000 1.847 169 A HN 0.798 nan 8.150 nan 0.000 0.825 170 D N 0.345 120.769 120.400 0.039 0.000 2.429 170 D HA 0.366 5.007 4.640 0.001 0.000 0.253 170 D C 1.245 177.562 176.300 0.027 0.000 1.294 170 D CA 1.626 55.645 54.000 0.031 0.000 1.063 170 D CB -0.523 40.289 40.800 0.020 0.000 1.096 170 D HN 0.906 nan 8.370 nan 0.000 0.516 171 G N 1.509 110.327 108.800 0.031 0.000 2.238 171 G HA2 -0.309 3.652 3.960 0.001 0.000 0.270 171 G HA3 -0.309 3.652 3.960 0.001 0.000 0.270 171 G C 0.526 175.444 174.900 0.029 0.000 0.977 171 G CA 0.529 45.646 45.100 0.029 0.000 0.639 171 G HN 0.474 nan 8.290 nan 0.000 0.544 172 V N 1.359 121.290 119.914 0.028 0.000 2.435 172 V HA 0.568 4.689 4.120 0.001 0.000 0.290 172 V C 0.772 176.883 176.094 0.029 0.000 1.030 172 V CA -0.852 61.464 62.300 0.027 0.000 0.881 172 V CB 1.789 33.626 31.823 0.024 0.000 0.983 172 V HN 0.286 nan 8.190 nan 0.000 0.445 173 I N 6.122 126.709 120.570 0.029 0.000 2.471 173 I HA 0.334 4.505 4.170 0.001 0.000 0.286 173 I C 0.056 176.188 176.117 0.025 0.000 1.079 173 I CA 0.394 61.711 61.300 0.028 0.000 1.398 173 I CB 0.485 38.502 38.000 0.029 0.000 1.403 173 I HN 0.574 nan 8.210 nan 0.000 0.530 174 I N 4.577 125.160 120.570 0.023 0.000 2.892 174 I HA 0.646 4.817 4.170 0.001 0.000 0.306 174 I C -1.184 174.945 176.117 0.019 0.000 1.078 174 I CA -1.165 60.150 61.300 0.023 0.000 1.032 174 I CB 2.063 40.079 38.000 0.026 0.000 1.229 174 I HN 0.331 nan 8.210 nan 0.000 0.435 175 L N 3.573 124.811 121.223 0.025 0.000 2.322 175 L HA 0.579 4.920 4.340 0.001 0.000 0.281 175 L C -0.874 176.014 176.870 0.031 0.000 1.014 175 L CA 0.335 55.190 54.840 0.025 0.000 0.815 175 L CB 1.183 43.264 42.059 0.036 0.000 1.247 175 L HN 0.808 nan 8.230 nan 0.000 0.421 176 D N 3.524 123.938 120.400 0.023 0.000 4.621 176 D HA -0.168 4.473 4.640 0.001 0.000 0.241 176 D C -1.223 175.094 176.300 0.030 0.000 1.065 176 D CA 0.816 54.834 54.000 0.030 0.000 1.247 176 D CB -0.165 40.669 40.800 0.056 0.000 0.793 176 D HN 0.499 nan 8.370 nan 0.000 0.391 177 L N 2.615 123.848 121.223 0.018 0.000 2.399 177 L HA 0.418 4.759 4.340 0.001 0.000 0.266 177 L C 1.430 178.316 176.870 0.027 0.000 1.114 177 L CA -0.791 54.062 54.840 0.020 0.000 0.804 177 L CB 0.788 42.851 42.059 0.007 0.000 1.146 177 L HN 0.321 nan 8.230 nan 0.000 0.451 178 N N 0.572 119.293 118.700 0.035 0.000 2.381 178 N HA -0.011 4.730 4.740 0.001 0.000 0.254 178 N C 0.885 176.414 175.510 0.031 0.000 1.264 178 N CA -0.605 52.469 53.050 0.040 0.000 0.942 178 N CB 1.087 39.606 38.487 0.053 0.000 1.190 178 N HN 0.617 nan 8.380 nan 0.000 0.495 179 E N 0.375 120.593 120.200 0.030 0.000 2.118 179 E HA -0.195 4.156 4.350 0.001 0.000 0.195 179 E C 1.029 177.640 176.600 0.018 0.000 0.992 179 E CA 1.518 57.926 56.400 0.012 0.000 0.804 179 E CB -0.067 29.642 29.700 0.015 0.000 0.741 179 E HN 0.631 nan 8.360 nan 0.000 0.458 180 T N 0.521 115.119 114.554 0.073 0.000 2.777 180 T HA -0.115 4.236 4.350 0.001 0.000 0.266 180 T C 1.706 176.517 174.700 0.186 0.000 1.040 180 T CA 1.354 63.554 62.100 0.166 0.000 1.141 180 T CB -0.180 68.797 68.868 0.182 0.000 0.868 180 T HN 0.254 nan 8.240 nan 0.000 0.444 181 E N 0.777 121.044 120.200 0.111 0.000 2.107 181 E HA -0.109 4.242 4.350 0.001 0.000 0.191 181 E C 2.129 178.759 176.600 0.049 0.000 0.982 181 E CA 0.667 57.124 56.400 0.096 0.000 0.809 181 E CB -0.046 29.692 29.700 0.064 0.000 0.756 181 E HN 0.344 nan 8.360 nan 0.000 0.459 182 D N 0.437 120.839 120.400 0.004 0.000 2.117 182 D HA -0.164 4.477 4.640 0.001 0.000 0.197 182 D C 1.930 178.169 176.300 -0.101 0.000 0.987 182 D CA 0.916 54.891 54.000 -0.042 0.000 0.829 182 D CB 0.072 40.842 40.800 -0.051 0.000 0.961 182 D HN 0.156 nan 8.370 nan 0.000 0.460 183 M N -1.254 118.246 119.600 -0.167 0.000 2.099 183 M HA -0.163 4.318 4.480 0.001 0.000 0.262 183 M C 1.167 177.144 176.300 -0.538 0.000 1.067 183 M CA 1.578 56.607 55.300 -0.451 0.000 1.124 183 M CB -0.055 32.154 32.600 -0.652 0.000 1.353 183 M HN 0.112 nan 8.290 nan 0.000 0.410 184 W N -0.727 120.572 121.300 -0.002 0.000 2.870 184 W HA 0.322 4.982 4.660 0.001 0.000 0.358 184 W C 0.949 177.467 176.519 -0.001 0.000 1.043 184 W CA -0.545 56.800 57.345 -0.001 0.000 1.692 184 W CB -0.160 29.300 29.460 0.001 0.000 1.100 184 W HN 0.113 nan 8.180 nan 0.000 0.557 185 G N 0.851 109.749 108.800 0.164 0.000 2.527 185 G HA2 0.106 4.067 3.960 0.001 0.000 0.248 185 G HA3 0.106 4.067 3.960 0.001 0.000 0.248 185 G C 0.369 175.310 174.900 0.068 0.000 1.231 185 G CA -0.239 44.923 45.100 0.103 0.000 0.838 185 G HN 0.109 nan 8.290 nan 0.000 0.570 186 E N 0.073 120.308 120.200 0.060 0.000 2.204 186 E HA 0.222 4.572 4.350 0.001 0.000 0.194 186 E C 1.170 177.784 176.600 0.024 0.000 0.989 186 E CA 1.390 57.816 56.400 0.044 0.000 0.824 186 E CB 0.143 29.869 29.700 0.043 0.000 0.756 186 E HN 0.625 nan 8.360 nan 0.000 0.477 187 A N 0.228 123.059 122.820 0.017 0.000 2.606 187 A HA 0.575 4.896 4.320 0.001 0.000 0.293 187 A C -1.762 175.812 177.584 -0.017 0.000 1.082 187 A CA -0.743 51.294 52.037 0.000 0.000 0.685 187 A CB 1.697 20.705 19.000 0.013 0.000 1.284 187 A HN -0.028 nan 8.150 nan 0.000 0.408 188 D N 0.698 121.073 120.400 -0.042 0.000 2.616 188 D HA 0.434 5.075 4.640 0.001 0.000 0.238 188 D C -1.174 175.062 176.300 -0.107 0.000 1.354 188 D CA 0.029 53.990 54.000 -0.065 0.000 0.970 188 D CB 0.941 41.702 40.800 -0.065 0.000 1.369 188 D HN 0.541 nan 8.370 nan 0.000 0.585 189 M N 5.587 125.103 119.600 -0.141 0.000 1.987 189 M HA 0.412 4.893 4.480 0.001 0.000 0.298 189 M C -2.800 173.322 176.300 -0.297 0.000 0.892 189 M CA -1.796 53.355 55.300 -0.248 0.000 0.885 189 M CB 1.887 34.336 32.600 -0.250 0.000 1.469 189 M HN 0.072 nan 8.290 nan 0.000 0.389 190 P HA 0.316 nan 4.420 nan 0.000 0.276 190 P C -1.144 175.939 177.300 -0.363 0.000 1.235 190 P CA 0.155 63.101 63.100 -0.256 0.000 0.772 190 P CB 0.829 32.413 31.700 -0.193 0.000 0.871 191 I N 2.083 122.492 120.570 -0.268 0.000 2.533 191 I HA 0.598 4.769 4.170 0.001 0.000 0.290 191 I C -0.341 175.731 176.117 -0.075 0.000 1.056 191 I CA -0.874 60.299 61.300 -0.211 0.000 1.057 191 I CB 2.279 40.148 38.000 -0.219 0.000 1.240 191 I HN 0.292 nan 8.210 nan 0.000 0.423 192 A N 7.695 130.507 122.820 -0.014 0.000 2.371 192 A HA 0.939 5.260 4.320 0.001 0.000 0.311 192 A C -0.781 176.820 177.584 0.028 0.000 1.068 192 A CA -0.569 51.464 52.037 -0.007 0.000 0.744 192 A CB 1.741 20.723 19.000 -0.028 0.000 1.239 192 A HN 0.695 nan 8.150 nan 0.000 0.435 193 M N 1.842 121.447 119.600 0.008 0.000 2.619 193 M HA 0.455 4.936 4.480 0.001 0.000 0.297 193 M C -0.804 175.466 176.300 -0.049 0.000 1.229 193 M CA -0.343 54.956 55.300 -0.002 0.000 0.860 193 M CB 2.309 34.904 32.600 -0.007 0.000 1.741 193 M HN 0.696 nan 8.290 nan 0.000 0.462 194 M N 2.636 122.199 119.600 -0.062 0.000 2.589 194 M HA 0.218 4.699 4.480 0.001 0.000 0.340 194 M C -1.884 174.289 176.300 -0.211 0.000 1.308 194 M CA -1.600 53.636 55.300 -0.107 0.000 1.332 194 M CB 0.393 32.964 32.600 -0.048 0.000 1.219 194 M HN 0.209 nan 8.290 nan 0.000 0.467 195 P HA -0.100 nan 4.420 nan 0.000 0.216 195 P C 1.047 178.123 177.300 -0.373 0.000 1.150 195 P CA 1.303 64.113 63.100 -0.483 0.000 0.837 195 P CB 0.268 31.421 31.700 -0.912 0.000 0.786 196 S N -1.140 114.330 115.700 -0.384 0.000 2.453 196 S HA 0.031 4.502 4.470 0.001 0.000 0.231 196 S C 1.515 176.073 174.600 -0.070 0.000 1.005 196 S CA 0.843 58.966 58.200 -0.129 0.000 0.949 196 S CB -0.654 62.554 63.200 0.014 0.000 0.774 196 S HN 0.146 nan 8.310 nan 0.000 0.510 197 L N 0.466 121.640 121.223 -0.081 0.000 2.616 197 L HA 0.296 4.637 4.340 0.001 0.000 0.229 197 L C -0.140 176.701 176.870 -0.050 0.000 1.110 197 L CA -0.098 54.713 54.840 -0.047 0.000 0.884 197 L CB -0.478 41.562 42.059 -0.032 0.000 1.115 197 L HN 0.191 nan 8.230 nan 0.000 0.481 198 N N 0.830 119.489 118.700 -0.069 0.000 2.727 198 N HA -0.175 4.566 4.740 0.001 0.000 0.249 198 N C -0.468 175.024 175.510 -0.029 0.000 1.048 198 N CA 0.266 53.284 53.050 -0.053 0.000 0.714 198 N CB -0.530 37.926 38.487 -0.051 0.000 0.959 198 N HN 0.290 nan 8.380 nan 0.000 0.544 199 Q N 0.489 120.274 119.800 -0.026 0.000 2.333 199 Q HA 0.390 4.731 4.340 0.001 0.000 0.265 199 Q C -0.420 175.591 176.000 0.019 0.000 0.989 199 Q CA -0.535 55.265 55.803 -0.005 0.000 0.842 199 Q CB 2.045 30.776 28.738 -0.011 0.000 1.262 199 Q HN 0.100 nan 8.270 nan 0.000 0.451 200 V N 2.986 122.929 119.914 0.048 0.000 2.408 200 V HA 0.103 4.223 4.120 0.001 0.000 0.267 200 V C 1.162 177.295 176.094 0.065 0.000 1.047 200 V CA 0.288 62.641 62.300 0.089 0.000 0.937 200 V CB 1.083 32.989 31.823 0.140 0.000 0.999 200 V HN 0.825 nan 8.190 nan 0.000 0.472 201 T N 4.706 119.295 114.554 0.059 0.000 3.033 201 T HA 0.271 4.622 4.350 0.001 0.000 0.248 201 T C 0.274 175.001 174.700 0.044 0.000 1.040 201 T CA 0.616 62.738 62.100 0.037 0.000 1.133 201 T CB 0.089 68.968 68.868 0.018 0.000 0.895 201 T HN 0.396 nan 8.240 nan 0.000 0.465 202 L N 0.685 121.945 121.223 0.061 0.000 2.422 202 L HA 0.684 5.025 4.340 0.001 0.000 0.264 202 L C -2.094 174.853 176.870 0.130 0.000 0.984 202 L CA -1.093 53.779 54.840 0.054 0.000 0.819 202 L CB 2.348 44.400 42.059 -0.012 0.000 1.330 202 L HN 0.139 nan 8.230 nan 0.000 0.410 203 F N 3.466 123.381 119.950 -0.057 0.000 2.722 203 F HA 0.477 5.005 4.527 0.002 0.000 0.336 203 F C -1.040 174.722 175.800 -0.064 0.000 1.216 203 F CA -0.062 57.895 58.000 -0.072 0.000 1.065 203 F CB 1.575 40.545 39.000 -0.051 0.000 1.325 203 F HN 0.485 nan 8.300 nan 0.000 0.524 204 Q N 4.288 123.846 119.800 -0.403 0.000 2.456 204 Q HA 0.772 5.113 4.340 0.001 0.000 0.283 204 Q C -2.096 173.703 176.000 -0.335 0.000 1.084 204 Q CA -1.334 54.327 55.803 -0.238 0.000 0.801 204 Q CB 3.502 32.141 28.738 -0.165 0.000 1.434 204 Q HN 0.631 nan 8.270 nan 0.000 0.419 205 L N 1.820 122.943 121.223 -0.166 0.000 2.516 205 L HA 0.492 4.832 4.340 0.001 0.000 0.267 205 L C -2.084 174.737 176.870 -0.081 0.000 0.957 205 L CA -0.163 54.598 54.840 -0.132 0.000 0.860 205 L CB 1.779 43.792 42.059 -0.077 0.000 1.265 205 L HN 0.744 nan 8.230 nan 0.000 0.403 206 N N 3.745 122.396 118.700 -0.081 0.000 2.372 206 N HA 0.950 5.691 4.740 0.001 0.000 0.291 206 N C 0.073 175.554 175.510 -0.047 0.000 1.024 206 N CA -0.076 52.937 53.050 -0.061 0.000 0.873 206 N CB 2.175 40.621 38.487 -0.068 0.000 1.206 206 N HN 1.031 nan 8.380 nan 0.000 0.486 207 G N -0.110 108.670 108.800 -0.033 0.000 2.337 207 G HA2 0.128 4.089 3.960 0.001 0.000 0.197 207 G HA3 0.128 4.089 3.960 0.001 0.000 0.197 207 G C -1.422 173.473 174.900 -0.008 0.000 1.238 207 G CA -0.499 44.590 45.100 -0.018 0.000 1.119 207 G HN 0.818 nan 8.290 nan 0.000 0.514 208 S N -0.459 115.244 115.700 0.005 0.000 2.547 208 S HA 0.843 5.313 4.470 0.001 0.000 0.281 208 S C -0.416 174.201 174.600 0.029 0.000 1.118 208 S CA -0.335 57.873 58.200 0.012 0.000 0.947 208 S CB 0.974 64.183 63.200 0.014 0.000 1.053 208 S HN 0.717 nan 8.310 nan 0.000 0.482 209 M N 2.617 122.238 119.600 0.036 0.000 2.465 209 M HA 0.292 4.773 4.480 0.001 0.000 0.284 209 M C -0.421 175.920 176.300 0.067 0.000 1.212 209 M CA -0.657 54.684 55.300 0.068 0.000 0.910 209 M CB 2.531 35.201 32.600 0.117 0.000 1.725 209 M HN 0.756 nan 8.290 nan 0.000 0.477 210 T N -1.284 113.319 114.554 0.082 0.000 2.904 210 T HA 0.385 4.736 4.350 0.001 0.000 0.290 210 T C -2.240 172.540 174.700 0.132 0.000 1.018 210 T CA -1.393 60.755 62.100 0.079 0.000 1.075 210 T CB 0.899 69.807 68.868 0.068 0.000 0.986 210 T HN 0.338 nan 8.240 nan 0.000 0.523 211 P HA -0.005 nan 4.420 nan 0.000 0.216 211 P C 1.591 179.049 177.300 0.263 0.000 1.153 211 P CA 1.924 65.137 63.100 0.188 0.000 0.858 211 P CB -0.474 31.292 31.700 0.111 0.000 0.789 212 D N -0.068 120.426 120.400 0.157 0.000 2.144 212 D HA -0.210 4.431 4.640 0.001 0.000 0.199 212 D C 1.854 178.227 176.300 0.121 0.000 0.984 212 D CA 1.382 55.455 54.000 0.121 0.000 0.834 212 D CB -1.015 39.831 40.800 0.077 0.000 0.955 212 D HN 0.336 nan 8.370 nan 0.000 0.465 213 E N -1.084 119.197 120.200 0.134 0.000 2.028 213 E HA -0.006 4.345 4.350 0.001 0.000 0.191 213 E C 1.948 178.643 176.600 0.158 0.000 0.988 213 E CA 0.982 57.456 56.400 0.122 0.000 0.799 213 E CB -0.337 29.430 29.700 0.112 0.000 0.755 213 E HN 0.629 nan 8.360 nan 0.000 0.447 214 F N 2.021 122.022 119.950 0.085 0.000 2.111 214 F HA -0.303 4.225 4.527 0.001 0.000 0.300 214 F C 2.163 178.085 175.800 0.203 0.000 1.088 214 F CA 1.792 59.868 58.000 0.126 0.000 1.243 214 F CB -0.086 38.992 39.000 0.130 0.000 0.996 214 F HN -0.194 nan 8.300 nan 0.000 0.483 215 R N -0.287 120.141 120.500 -0.120 0.000 2.148 215 R HA -0.111 4.230 4.340 0.001 0.000 0.227 215 R C 2.309 178.565 176.300 -0.073 0.000 1.103 215 R CA 1.528 57.511 56.100 -0.194 0.000 0.983 215 R CB -0.203 30.073 30.300 -0.041 0.000 0.874 215 R HN 0.516 nan 8.270 nan 0.000 0.451 216 Q N -0.564 119.231 119.800 -0.010 0.000 2.020 216 Q HA -0.031 4.310 4.340 0.001 0.000 0.198 216 Q C 2.189 178.204 176.000 0.026 0.000 0.974 216 Q CA 1.371 57.180 55.803 0.011 0.000 0.829 216 Q CB -0.096 28.657 28.738 0.026 0.000 0.894 216 Q HN 0.311 nan 8.270 nan 0.000 0.433 217 A N 0.658 123.492 122.820 0.024 0.000 1.948 217 A HA -0.227 4.094 4.320 0.001 0.000 0.220 217 A C 1.849 179.457 177.584 0.040 0.000 1.177 217 A CA 1.248 53.297 52.037 0.020 0.000 0.636 217 A CB -0.735 18.273 19.000 0.014 0.000 0.815 217 A HN 0.368 nan 8.150 nan 0.000 0.449 218 F N 1.083 120.939 119.950 -0.157 0.000 2.051 218 F HA -0.141 4.387 4.527 0.002 0.000 0.296 218 F C 1.933 177.683 175.800 -0.084 0.000 1.122 218 F CA 1.828 59.741 58.000 -0.145 0.000 1.201 218 F CB -0.763 38.042 39.000 -0.325 0.000 0.978 218 F HN 0.258 nan 8.300 nan 0.000 0.472 219 D N 0.087 120.583 120.400 0.159 0.000 2.133 219 D HA -0.211 4.430 4.640 0.001 0.000 0.195 219 D C 2.264 178.607 176.300 0.072 0.000 0.997 219 D CA 1.367 55.399 54.000 0.054 0.000 0.840 219 D CB -0.709 40.087 40.800 -0.006 0.000 0.947 219 D HN 0.261 nan 8.370 nan 0.000 0.452 220 L N 0.715 121.977 121.223 0.066 0.000 2.012 220 L HA -0.116 4.225 4.340 0.001 0.000 0.210 220 L C 2.120 179.026 176.870 0.060 0.000 1.073 220 L CA 2.039 56.910 54.840 0.051 0.000 0.748 220 L CB -0.926 41.156 42.059 0.038 0.000 0.891 220 L HN 0.013 nan 8.230 nan 0.000 0.431 221 A N -1.110 121.754 122.820 0.072 0.000 1.917 221 A HA -0.202 4.119 4.320 0.001 0.000 0.219 221 A C 2.295 179.929 177.584 0.083 0.000 1.182 221 A CA 2.220 54.292 52.037 0.059 0.000 0.633 221 A CB -1.234 17.779 19.000 0.023 0.000 0.819 221 A HN 0.337 nan 8.150 nan 0.000 0.448 222 V N 0.182 120.173 119.914 0.128 0.000 2.287 222 V HA -0.319 3.802 4.120 0.001 0.000 0.248 222 V C 2.483 178.610 176.094 0.054 0.000 1.053 222 V CA 2.479 64.838 62.300 0.098 0.000 1.027 222 V CB -0.709 31.165 31.823 0.085 0.000 0.646 222 V HN 0.587 nan 8.190 nan 0.000 0.447 223 K N 0.133 120.562 120.400 0.049 0.000 2.063 223 K HA -0.136 4.185 4.320 0.001 0.000 0.208 223 K C 2.264 178.890 176.600 0.043 0.000 1.048 223 K CA 1.550 57.860 56.287 0.040 0.000 0.928 223 K CB -0.701 31.822 32.500 0.037 0.000 0.713 223 K HN 0.566 nan 8.250 nan 0.000 0.442 224 G N 1.665 110.494 108.800 0.048 0.000 2.421 224 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 224 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 224 G C 1.544 176.472 174.900 0.047 0.000 1.171 224 G CA 0.680 45.810 45.100 0.050 0.000 0.775 224 G HN 0.131 nan 8.290 nan 0.000 0.543 225 I N 1.143 121.741 120.570 0.046 0.000 2.194 225 I HA -0.230 3.941 4.170 0.001 0.000 0.246 225 I C 2.513 178.671 176.117 0.068 0.000 1.093 225 I CA 0.977 62.306 61.300 0.048 0.000 1.355 225 I CB -0.190 37.828 38.000 0.030 0.000 1.046 225 I HN 0.085 nan 8.210 nan 0.000 0.413 226 N N 0.756 119.489 118.700 0.055 0.000 2.166 226 N HA -0.127 4.614 4.740 0.001 0.000 0.186 226 N C 1.863 177.424 175.510 0.084 0.000 1.019 226 N CA 1.403 54.502 53.050 0.082 0.000 0.856 226 N CB -0.242 38.276 38.487 0.052 0.000 0.993 226 N HN 0.378 nan 8.380 nan 0.000 0.426 227 I N 0.667 121.252 120.570 0.025 0.000 2.286 227 I HA -0.146 4.025 4.170 0.001 0.000 0.245 227 I C 1.983 178.027 176.117 -0.123 0.000 1.104 227 I CA 0.643 61.906 61.300 -0.063 0.000 1.397 227 I CB -0.075 37.880 38.000 -0.076 0.000 1.072 227 I HN 0.012 nan 8.210 nan 0.000 0.417 228 I N -0.355 120.193 120.570 -0.038 0.000 2.179 228 I HA -0.342 3.829 4.170 0.001 0.000 0.242 228 I C 2.602 178.763 176.117 0.072 0.000 1.088 228 I CA 1.479 62.783 61.300 0.008 0.000 1.357 228 I CB -0.530 37.535 38.000 0.109 0.000 1.051 228 I HN 0.208 nan 8.210 nan 0.000 0.409 229 Y N 2.597 122.886 120.300 -0.018 0.000 2.151 229 Y HA -0.334 4.217 4.550 0.001 0.000 0.284 229 Y C 2.368 178.252 175.900 -0.027 0.000 1.166 229 Y CA 1.766 59.862 58.100 -0.006 0.000 1.163 229 Y CB -0.576 37.882 38.460 -0.003 0.000 0.974 229 Y HN 0.222 nan 8.280 nan 0.000 0.511 230 N N 0.201 118.845 118.700 -0.093 0.000 2.149 230 N HA -0.177 4.564 4.740 0.001 0.000 0.188 230 N C 1.885 177.274 175.510 -0.202 0.000 1.019 230 N CA 1.737 54.676 53.050 -0.186 0.000 0.857 230 N CB -0.564 37.855 38.487 -0.112 0.000 0.997 230 N HN 0.430 nan 8.380 nan 0.000 0.426 231 L N 0.872 121.982 121.223 -0.189 0.000 2.131 231 L HA -0.041 4.300 4.340 0.001 0.000 0.206 231 L C 2.095 178.882 176.870 -0.139 0.000 1.087 231 L CA 0.846 55.574 54.840 -0.187 0.000 0.767 231 L CB -0.300 41.612 42.059 -0.244 0.000 0.917 231 L HN 0.153 nan 8.230 nan 0.000 0.441 232 E N -0.036 120.107 120.200 -0.095 0.000 2.031 232 E HA -0.211 4.140 4.350 0.001 0.000 0.193 232 E C 2.320 178.845 176.600 -0.126 0.000 0.994 232 E CA 0.822 57.192 56.400 -0.050 0.000 0.800 232 E CB -0.099 29.621 29.700 0.033 0.000 0.752 232 E HN 0.269 nan 8.360 nan 0.000 0.447 233 R N 0.780 121.123 120.500 -0.263 0.000 2.139 233 R HA -0.188 4.153 4.340 0.001 0.000 0.243 233 R C 2.177 178.388 176.300 -0.148 0.000 1.145 233 R CA 1.255 57.202 56.100 -0.255 0.000 0.976 233 R CB -0.248 29.825 30.300 -0.379 0.000 0.866 233 R HN 0.153 nan 8.270 nan 0.000 0.449 234 E N 0.310 120.427 120.200 -0.138 0.000 2.016 234 E HA -0.038 4.313 4.350 0.001 0.000 0.190 234 E C 1.715 178.273 176.600 -0.071 0.000 0.985 234 E CA 1.658 58.000 56.400 -0.097 0.000 0.802 234 E CB -0.351 29.287 29.700 -0.105 0.000 0.762 234 E HN 0.241 nan 8.360 nan 0.000 0.448 235 A N 0.192 122.966 122.820 -0.077 0.000 2.131 235 A HA -0.126 4.195 4.320 0.001 0.000 0.220 235 A C 2.073 179.646 177.584 -0.019 0.000 1.158 235 A CA 1.156 53.162 52.037 -0.051 0.000 0.665 235 A CB -0.530 18.430 19.000 -0.066 0.000 0.795 235 A HN 0.333 nan 8.150 nan 0.000 0.460 236 L N -0.845 120.361 121.223 -0.028 0.000 2.131 236 L HA 0.003 4.344 4.340 0.001 0.000 0.206 236 L C 2.181 179.046 176.870 -0.008 0.000 1.087 236 L CA 1.885 56.718 54.840 -0.013 0.000 0.767 236 L CB -0.338 41.706 42.059 -0.024 0.000 0.917 236 L HN 0.303 nan 8.230 nan 0.000 0.441 237 K N -1.531 118.859 120.400 -0.018 0.000 2.186 237 K HA 0.042 4.363 4.320 0.001 0.000 0.202 237 K C 1.740 178.341 176.600 0.002 0.000 1.052 237 K CA 1.191 57.472 56.287 -0.011 0.000 0.965 237 K CB 0.114 32.602 32.500 -0.020 0.000 0.746 237 K HN 0.388 nan 8.250 nan 0.000 0.457 238 S N -0.826 114.878 115.700 0.007 0.000 2.603 238 S HA 0.249 4.720 4.470 0.001 0.000 0.232 238 S C 0.522 175.155 174.600 0.056 0.000 1.016 238 S CA -0.259 57.958 58.200 0.027 0.000 0.976 238 S CB 0.594 63.810 63.200 0.027 0.000 0.921 238 S HN 0.063 nan 8.310 nan 0.000 0.516 239 K N -0.833 119.596 120.400 0.049 0.000 3.606 239 K HA -0.199 4.122 4.320 0.001 0.000 0.289 239 K C -0.726 175.967 176.600 0.155 0.000 1.221 239 K CA 1.789 58.120 56.287 0.075 0.000 1.028 239 K CB -1.718 30.817 32.500 0.059 0.000 1.299 239 K HN 0.711 nan 8.250 nan 0.000 0.454 240 Y N -0.803 119.481 120.300 -0.026 0.000 2.401 240 Y HA 0.555 5.106 4.550 0.001 0.000 0.330 240 Y C -1.493 174.386 175.900 -0.034 0.000 1.071 240 Y CA -1.114 56.968 58.100 -0.031 0.000 1.049 240 Y CB 1.798 40.245 38.460 -0.021 0.000 1.239 240 Y HN -0.223 nan 8.280 nan 0.000 0.437 241 V N 6.048 125.630 119.914 -0.554 0.000 2.623 241 V HA 0.435 4.555 4.120 0.001 0.000 0.304 241 V C -1.034 174.740 176.094 -0.533 0.000 1.054 241 V CA -0.791 61.248 62.300 -0.434 0.000 0.882 241 V CB 2.095 33.773 31.823 -0.242 0.000 1.002 241 V HN 0.769 nan 8.190 nan 0.000 0.424 242 E N 3.559 123.537 120.200 -0.369 0.000 2.199 242 E HA 0.623 4.974 4.350 0.001 0.000 0.269 242 E C -1.670 174.931 176.600 0.001 0.000 0.899 242 E CA -0.567 55.706 56.400 -0.212 0.000 0.772 242 E CB 2.661 32.251 29.700 -0.183 0.000 1.155 242 E HN 0.502 nan 8.360 nan 0.000 0.408 243 F N 1.861 121.724 119.950 -0.146 0.000 2.730 243 F HA 0.403 4.931 4.527 0.001 0.000 0.335 243 F C -0.460 175.302 175.800 -0.062 0.000 1.212 243 F CA -0.625 57.319 58.000 -0.093 0.000 1.016 243 F CB 0.481 39.427 39.000 -0.090 0.000 1.290 243 F HN 0.371 nan 8.300 nan 0.000 0.495 244 K N 4.679 124.739 120.400 -0.567 0.000 2.326 244 K HA 0.293 4.614 4.320 0.001 0.000 0.275 244 K C 0.154 176.273 176.600 -0.802 0.000 1.018 244 K CA -0.292 55.692 56.287 -0.505 0.000 0.962 244 K CB 0.011 32.322 32.500 -0.315 0.000 0.953 244 K HN 0.771 nan 8.250 nan 0.000 0.475 245 E N 1.416 121.367 120.200 -0.416 0.000 2.568 245 E HA 0.046 4.396 4.350 0.001 0.000 0.262 245 E C 0.088 176.513 176.600 -0.293 0.000 0.961 245 E CA 0.894 57.126 56.400 -0.281 0.000 0.945 245 E CB 0.103 29.736 29.700 -0.112 0.000 0.924 245 E HN 0.755 nan 8.360 nan 0.000 0.467 246 E N 0.365 120.473 120.200 -0.153 0.000 2.429 246 E HA 0.460 4.811 4.350 0.001 0.000 0.280 246 E C -0.617 176.029 176.600 0.077 0.000 1.068 246 E CA -1.119 55.257 56.400 -0.039 0.000 0.837 246 E CB 0.496 30.159 29.700 -0.062 0.000 1.357 246 E HN 0.387 nan 8.360 nan 0.000 0.455 247 G N 0.893 109.729 108.800 0.062 0.000 2.398 247 G HA2 0.322 4.283 3.960 0.001 0.000 0.246 247 G HA3 0.322 4.283 3.960 0.001 0.000 0.246 247 G C 0.279 175.233 174.900 0.091 0.000 1.289 247 G CA -0.223 44.917 45.100 0.067 0.000 0.869 247 G HN 0.367 nan 8.290 nan 0.000 0.543 248 V N 0.000 119.962 119.914 0.081 0.000 2.409 248 V HA 0.000 4.121 4.120 0.001 0.000 0.244 248 V CA 0.000 62.346 62.300 0.076 0.000 1.235 248 V CB 0.000 31.860 31.823 0.061 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556