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 1o72_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALAGTIIAGA SLTFQVLDKV LEELGKVSRK IAVGIDNESG GTWTALNAYF DATA SEQUENCE RSGTTDVILP EFVPNTKALL YSGRKDTGPV ATGAVAAFAY YMSSGNTLGV DATA SEQUENCE MFSVPFDYNW YSNWWDVKIY SGKRRADQGM YEDLYYGNPY RGDNGWHEKN DATA SEQUENCE LGYGLRMKGI MTSAGEAKMQ IKISR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 L N 1.398 122.619 121.223 -0.003 0.000 2.005 2 L HA 0.041 4.571 4.340 0.317 0.000 0.207 2 L C 1.963 178.842 176.870 0.013 0.000 1.072 2 L CA 1.423 56.265 54.840 0.003 0.000 0.744 2 L CB -0.444 41.611 42.059 -0.007 0.000 0.895 2 L HN 0.843 nan 8.230 nan 0.000 0.433 3 A N 0.310 123.131 122.820 0.001 0.000 2.520 3 A HA 0.350 4.861 4.320 0.317 0.000 0.235 3 A C 1.167 178.786 177.584 0.059 0.000 1.065 3 A CA 0.460 52.507 52.037 0.017 0.000 0.764 3 A CB -0.481 18.493 19.000 -0.045 0.000 1.002 3 A HN 0.622 nan 8.150 nan 0.000 0.502 4 G N 1.079 109.958 108.800 0.131 0.000 2.370 4 G HA2 0.133 4.284 3.960 0.317 0.000 0.295 4 G HA3 0.133 4.284 3.960 0.317 0.000 0.295 4 G C 0.043 174.992 174.900 0.082 0.000 1.045 4 G CA 0.494 45.672 45.100 0.131 0.000 1.199 4 G HN 1.715 nan 8.290 nan 0.000 0.513 5 T N 0.019 114.621 114.554 0.081 0.000 3.128 5 T HA 0.482 5.023 4.350 0.317 0.000 0.363 5 T C 0.054 174.788 174.700 0.057 0.000 1.610 5 T CA -0.036 62.100 62.100 0.060 0.000 1.126 5 T CB 1.358 70.252 68.868 0.043 0.000 1.416 5 T HN 1.283 nan 8.240 nan 0.000 0.480 6 I N 1.976 122.576 120.570 0.049 0.000 2.707 6 I HA 0.908 5.269 4.170 0.317 0.000 0.309 6 I C -0.436 175.695 176.117 0.023 0.000 1.001 6 I CA -1.169 60.151 61.300 0.034 0.000 1.129 6 I CB 1.517 39.534 38.000 0.029 0.000 1.308 6 I HN 0.776 nan 8.210 nan 0.000 0.466 7 I N 0.562 121.140 120.570 0.013 0.000 3.354 7 I HA 0.821 5.182 4.170 0.317 0.000 0.316 7 I C -0.192 175.924 176.117 -0.001 0.000 1.182 7 I CA -1.392 59.914 61.300 0.010 0.000 0.942 7 I CB 1.786 39.796 38.000 0.016 0.000 1.299 7 I HN 0.733 nan 8.210 nan 0.000 0.473 8 A N 1.166 123.986 122.820 0.000 0.000 2.450 8 A HA 0.490 5.001 4.320 0.317 0.000 0.255 8 A C 1.295 178.877 177.584 -0.003 0.000 1.096 8 A CA 0.371 52.404 52.037 -0.007 0.000 0.778 8 A CB 0.042 19.040 19.000 -0.003 0.000 1.031 8 A HN 1.097 nan 8.150 nan 0.000 0.494 9 G N 2.304 111.095 108.800 -0.014 0.000 2.574 9 G HA2 -0.190 3.960 3.960 0.317 0.000 0.220 9 G HA3 -0.190 3.960 3.960 0.317 0.000 0.220 9 G C 1.638 176.546 174.900 0.013 0.000 1.173 9 G CA 1.608 46.705 45.100 -0.005 0.000 0.772 9 G HN 1.419 nan 8.290 nan 0.000 0.585 10 A N 0.793 123.618 122.820 0.007 0.000 2.024 10 A HA -0.014 4.496 4.320 0.317 0.000 0.220 10 A C 2.657 180.252 177.584 0.019 0.000 1.164 10 A CA 2.564 54.608 52.037 0.010 0.000 0.643 10 A CB -0.581 18.419 19.000 0.001 0.000 0.806 10 A HN 0.926 nan 8.150 nan 0.000 0.451 11 S N -1.077 114.635 115.700 0.019 0.000 2.522 11 S HA 0.120 4.781 4.470 0.317 0.000 0.227 11 S C 0.627 175.251 174.600 0.041 0.000 0.986 11 S CA 0.172 58.387 58.200 0.025 0.000 0.929 11 S CB -0.594 62.617 63.200 0.019 0.000 0.769 11 S HN 0.422 nan 8.310 nan 0.000 0.529 12 L N 4.202 125.455 121.223 0.050 0.000 2.565 12 L HA 0.371 4.901 4.340 0.317 0.000 0.275 12 L C 0.101 177.037 176.870 0.109 0.000 1.137 12 L CA 0.614 55.498 54.840 0.073 0.000 0.915 12 L CB -0.320 41.787 42.059 0.080 0.000 1.232 12 L HN 0.465 nan 8.230 nan 0.000 0.473 13 T N 0.857 115.482 114.554 0.119 0.000 2.888 13 T HA 0.375 4.916 4.350 0.317 0.000 0.288 13 T C 0.845 175.694 174.700 0.248 0.000 1.063 13 T CA -0.561 61.646 62.100 0.177 0.000 1.010 13 T CB 0.563 69.506 68.868 0.125 0.000 1.214 13 T HN 0.212 nan 8.240 nan 0.000 0.533 14 F N 0.588 120.567 119.950 0.048 0.000 2.269 14 F HA 0.039 4.743 4.527 0.295 0.000 0.301 14 F C 2.778 178.582 175.800 0.007 0.000 1.082 14 F CA 1.209 59.225 58.000 0.025 0.000 1.360 14 F CB -0.479 38.545 39.000 0.040 0.000 1.041 14 F HN 0.755 nan 8.300 nan 0.000 0.512 15 Q N -0.226 119.675 119.800 0.168 0.000 2.079 15 Q HA -0.150 4.381 4.340 0.317 0.000 0.200 15 Q C 2.213 178.229 176.000 0.028 0.000 0.974 15 Q CA 1.747 57.596 55.803 0.077 0.000 0.840 15 Q CB -0.113 28.668 28.738 0.070 0.000 0.898 15 Q HN 0.254 nan 8.270 nan 0.000 0.430 16 V N 1.184 121.118 119.914 0.035 0.000 2.237 16 V HA -0.298 4.012 4.120 0.317 0.000 0.245 16 V C 2.421 178.499 176.094 -0.027 0.000 1.046 16 V CA 1.680 63.986 62.300 0.010 0.000 1.007 16 V CB -0.621 31.217 31.823 0.026 0.000 0.638 16 V HN 0.427 nan 8.190 nan 0.000 0.445 17 L N -0.038 121.154 121.223 -0.052 0.000 2.081 17 L HA -0.274 4.256 4.340 0.317 0.000 0.212 17 L C 2.286 179.071 176.870 -0.141 0.000 1.080 17 L CA 2.207 56.977 54.840 -0.117 0.000 0.754 17 L CB -0.706 41.230 42.059 -0.205 0.000 0.893 17 L HN 0.456 nan 8.230 nan 0.000 0.433 18 D N -0.134 120.185 120.400 -0.134 0.000 2.219 18 D HA -0.161 4.670 4.640 0.317 0.000 0.205 18 D C 2.127 178.382 176.300 -0.075 0.000 0.970 18 D CA 0.986 54.916 54.000 -0.117 0.000 0.851 18 D CB 0.222 40.971 40.800 -0.084 0.000 0.943 18 D HN 0.165 nan 8.370 nan 0.000 0.488 19 K N -0.583 119.785 120.400 -0.053 0.000 2.228 19 K HA -0.003 4.507 4.320 0.317 0.000 0.202 19 K C 1.928 178.500 176.600 -0.047 0.000 1.051 19 K CA 0.241 56.505 56.287 -0.038 0.000 0.960 19 K CB 0.308 32.795 32.500 -0.022 0.000 0.743 19 K HN 0.046 nan 8.250 nan 0.000 0.458 20 V N 1.956 121.834 119.914 -0.059 0.000 2.295 20 V HA -0.242 4.068 4.120 0.317 0.000 0.246 20 V C 2.155 178.201 176.094 -0.080 0.000 1.049 20 V CA 1.563 63.823 62.300 -0.067 0.000 1.024 20 V CB -0.365 31.411 31.823 -0.078 0.000 0.648 20 V HN 0.276 nan 8.190 nan 0.000 0.447 21 L N -0.232 120.935 121.223 -0.093 0.000 2.013 21 L HA -0.268 4.262 4.340 0.317 0.000 0.212 21 L C 2.583 179.413 176.870 -0.066 0.000 1.073 21 L CA 2.198 56.983 54.840 -0.091 0.000 0.753 21 L CB -0.643 41.354 42.059 -0.103 0.000 0.890 21 L HN 0.434 nan 8.230 nan 0.000 0.432 22 E N 0.376 120.543 120.200 -0.056 0.000 2.038 22 E HA -0.320 4.220 4.350 0.317 0.000 0.195 22 E C 2.099 178.675 176.600 -0.039 0.000 1.000 22 E CA 1.698 58.073 56.400 -0.041 0.000 0.803 22 E CB -0.058 29.622 29.700 -0.033 0.000 0.750 22 E HN 0.468 nan 8.360 nan 0.000 0.448 23 E N 0.444 120.619 120.200 -0.041 0.000 2.114 23 E HA -0.247 4.294 4.350 0.317 0.000 0.199 23 E C 2.152 178.725 176.600 -0.045 0.000 1.008 23 E CA 1.407 57.783 56.400 -0.040 0.000 0.810 23 E CB -0.248 29.427 29.700 -0.042 0.000 0.739 23 E HN 0.352 nan 8.360 nan 0.000 0.456 24 L N 0.199 121.389 121.223 -0.055 0.000 2.353 24 L HA -0.028 4.502 4.340 0.317 0.000 0.220 24 L C 1.266 178.111 176.870 -0.043 0.000 1.133 24 L CA 0.568 55.373 54.840 -0.058 0.000 0.798 24 L CB -0.769 41.248 42.059 -0.069 0.000 0.922 24 L HN 0.466 nan 8.230 nan 0.000 0.445 25 G N -0.054 108.724 108.800 -0.036 0.000 2.795 25 G HA2 -0.218 3.932 3.960 0.317 0.000 0.664 25 G HA3 -0.218 3.932 3.960 0.317 0.000 0.664 25 G C -0.520 174.368 174.900 -0.020 0.000 1.381 25 G CA -0.904 44.181 45.100 -0.026 0.000 0.853 25 G HN 0.038 nan 8.290 nan 0.000 0.545 26 K N -0.170 120.222 120.400 -0.013 0.000 1.985 26 K HA 0.299 4.809 4.320 0.317 0.000 0.234 26 K C 0.117 176.718 176.600 0.002 0.000 1.140 26 K CA 0.219 56.503 56.287 -0.006 0.000 1.141 26 K CB 0.134 32.633 32.500 -0.002 0.000 1.165 26 K HN 1.056 nan 8.250 nan 0.000 0.301 27 V N 2.183 122.098 119.914 0.003 0.000 2.482 27 V HA 0.045 4.356 4.120 0.317 0.000 0.295 27 V C 1.419 177.533 176.094 0.032 0.000 1.026 27 V CA -0.268 62.042 62.300 0.018 0.000 0.856 27 V CB 1.654 33.482 31.823 0.007 0.000 1.001 27 V HN 0.784 nan 8.190 nan 0.000 0.424 28 S N 6.569 122.303 115.700 0.058 0.000 2.407 28 S HA -0.028 4.633 4.470 0.317 0.000 0.235 28 S C 0.870 175.520 174.600 0.083 0.000 1.036 28 S CA 0.939 59.182 58.200 0.072 0.000 1.013 28 S CB -0.093 63.172 63.200 0.108 0.000 0.820 28 S HN 0.683 nan 8.310 nan 0.000 0.476 29 R N 2.043 122.603 120.500 0.099 0.000 2.422 29 R HA 0.506 5.036 4.340 0.317 0.000 0.307 29 R C -0.646 175.697 176.300 0.071 0.000 1.004 29 R CA -0.270 55.896 56.100 0.109 0.000 0.882 29 R CB 1.480 31.876 30.300 0.160 0.000 1.164 29 R HN 0.741 nan 8.270 nan 0.000 0.489 30 K N 1.309 121.729 120.400 0.033 0.000 2.499 30 K HA 0.649 5.160 4.320 0.317 0.000 0.277 30 K C -1.018 175.537 176.600 -0.076 0.000 1.025 30 K CA -0.952 55.323 56.287 -0.019 0.000 0.900 30 K CB 2.506 34.981 32.500 -0.042 0.000 1.494 30 K HN 0.328 nan 8.250 nan 0.000 0.442 31 I N 0.248 120.721 120.570 -0.161 0.000 2.680 31 I HA 0.466 4.826 4.170 0.317 0.000 0.291 31 I C -1.769 174.173 176.117 -0.292 0.000 1.244 31 I CA -0.606 60.536 61.300 -0.262 0.000 1.042 31 I CB 2.136 39.875 38.000 -0.436 0.000 1.277 31 I HN 0.945 nan 8.210 nan 0.000 0.423 32 A N 7.534 130.205 122.820 -0.248 0.000 2.249 32 A HA 0.708 5.218 4.320 0.317 0.000 0.314 32 A C -1.072 176.396 177.584 -0.193 0.000 1.290 32 A CA -0.414 51.499 52.037 -0.206 0.000 0.893 32 A CB 0.926 19.818 19.000 -0.180 0.000 1.165 32 A HN 0.433 nan 8.150 nan 0.000 0.530 33 V N 2.222 122.058 119.914 -0.129 0.000 2.435 33 V HA 0.746 5.056 4.120 0.317 0.000 0.290 33 V C 0.696 176.830 176.094 0.066 0.000 1.030 33 V CA -0.012 62.279 62.300 -0.015 0.000 0.881 33 V CB 1.708 33.602 31.823 0.119 0.000 0.983 33 V HN 1.093 nan 8.190 nan 0.000 0.445 34 G N 4.846 113.686 108.800 0.067 0.000 2.683 34 G HA2 0.743 4.893 3.960 0.317 0.000 0.299 34 G HA3 0.743 4.893 3.960 0.317 0.000 0.299 34 G C -1.181 173.799 174.900 0.134 0.000 1.432 34 G CA -0.392 44.763 45.100 0.091 0.000 0.978 34 G HN 0.589 nan 8.290 nan 0.000 0.513 35 I N 2.176 122.848 120.570 0.170 0.000 2.439 35 I HA 0.199 4.559 4.170 0.317 0.000 0.285 35 I C -1.183 175.029 176.117 0.159 0.000 1.021 35 I CA -0.762 60.667 61.300 0.215 0.000 1.091 35 I CB 2.283 40.480 38.000 0.328 0.000 1.242 35 I HN 0.371 nan 8.210 nan 0.000 0.439 36 D N 5.960 126.446 120.400 0.143 0.000 2.347 36 D HA 0.058 4.888 4.640 0.317 0.000 0.235 36 D C -0.124 176.204 176.300 0.047 0.000 1.149 36 D CA -0.155 53.884 54.000 0.066 0.000 0.850 36 D CB 0.666 41.513 40.800 0.078 0.000 1.061 36 D HN 0.338 nan 8.370 nan 0.000 0.487 37 N N 3.627 122.226 118.700 -0.168 0.000 2.402 37 N HA 0.052 4.982 4.740 0.317 0.000 0.252 37 N C -0.821 174.564 175.510 -0.208 0.000 1.118 37 N CA -0.016 52.793 53.050 -0.402 0.000 0.945 37 N CB 0.492 38.176 38.487 -1.338 0.000 1.147 37 N HN 0.263 nan 8.380 nan 0.000 0.495 38 E N 1.775 121.966 120.200 -0.016 0.000 3.385 38 E HA 0.076 4.616 4.350 0.317 0.000 0.206 38 E C 0.485 177.128 176.600 0.072 0.000 0.997 38 E CA -0.033 56.372 56.400 0.007 0.000 1.278 38 E CB -0.102 29.619 29.700 0.036 0.000 1.165 38 E HN 0.683 nan 8.360 nan 0.000 0.452 39 S N -0.940 114.824 115.700 0.107 0.000 2.470 39 S HA 0.165 4.825 4.470 0.317 0.000 0.225 39 S C 1.648 176.317 174.600 0.116 0.000 1.006 39 S CA 0.734 59.049 58.200 0.192 0.000 0.934 39 S CB 0.282 63.729 63.200 0.412 0.000 0.778 39 S HN 0.370 nan 8.310 nan 0.000 0.517 40 G N 0.151 108.980 108.800 0.049 0.000 2.238 40 G HA2 0.022 4.172 3.960 0.317 0.000 0.217 40 G HA3 0.022 4.172 3.960 0.317 0.000 0.217 40 G C 0.280 175.193 174.900 0.022 0.000 0.996 40 G CA -0.212 44.906 45.100 0.031 0.000 0.632 40 G HN 1.169 nan 8.290 nan 0.000 0.503 41 G N -0.895 107.932 108.800 0.046 0.000 2.630 41 G HA2 0.674 4.825 3.960 0.317 0.000 0.296 41 G HA3 0.674 4.825 3.960 0.317 0.000 0.296 41 G C -0.369 174.518 174.900 -0.020 0.000 1.285 41 G CA 0.472 45.601 45.100 0.048 0.000 0.958 41 G HN 0.463 nan 8.290 nan 0.000 0.479 42 T N 0.360 114.922 114.554 0.012 0.000 2.874 42 T HA 0.482 5.023 4.350 0.317 0.000 0.281 42 T C -0.978 173.876 174.700 0.256 0.000 0.994 42 T CA 0.215 62.303 62.100 -0.020 0.000 1.015 42 T CB 0.570 69.464 68.868 0.043 0.000 1.028 42 T HN 0.371 nan 8.240 nan 0.000 0.523 43 W N 0.460 121.853 121.300 0.155 0.000 2.844 43 W HA 0.507 5.356 4.660 0.315 0.000 0.340 43 W C -0.448 176.312 176.519 0.402 0.000 1.093 43 W CA -0.949 56.542 57.345 0.245 0.000 1.212 43 W CB 0.586 30.176 29.460 0.217 0.000 1.422 43 W HN 0.385 nan 8.180 nan 0.000 0.515 44 T N 1.910 116.852 114.554 0.647 0.000 2.812 44 T HA 0.592 5.132 4.350 0.317 0.000 0.282 44 T C 0.175 174.983 174.700 0.180 0.000 0.990 44 T CA -0.436 61.929 62.100 0.443 0.000 0.960 44 T CB 1.456 70.583 68.868 0.433 0.000 0.948 44 T HN 0.501 nan 8.240 nan 0.000 0.438 45 A N 2.894 125.614 122.820 -0.166 0.000 2.587 45 A HA 0.314 4.824 4.320 0.317 0.000 0.233 45 A C 0.703 178.083 177.584 -0.340 0.000 1.049 45 A CA 0.083 51.704 52.037 -0.694 0.000 0.754 45 A CB -0.000 18.670 19.000 -0.549 0.000 0.977 45 A HN 0.755 nan 8.150 nan 0.000 0.509 46 L N 1.158 122.177 121.223 -0.341 0.000 2.546 46 L HA 0.333 4.864 4.340 0.317 0.000 0.182 46 L C 0.833 177.620 176.870 -0.139 0.000 1.167 46 L CA 1.802 56.546 54.840 -0.160 0.000 0.845 46 L CB -0.392 41.602 42.059 -0.108 0.000 1.134 46 L HN 1.039 nan 8.230 nan 0.000 0.500 47 N N -1.365 117.265 118.700 -0.116 0.000 3.533 47 N HA 0.357 5.288 4.740 0.317 0.000 0.229 47 N C -1.579 173.969 175.510 0.062 0.000 1.418 47 N CA -0.055 52.974 53.050 -0.035 0.000 0.880 47 N CB 1.204 39.691 38.487 0.001 0.000 1.415 47 N HN 0.068 nan 8.380 nan 0.000 0.491 48 A N 0.274 123.183 122.820 0.149 0.000 2.330 48 A HA 0.598 5.108 4.320 0.317 0.000 0.313 48 A C -1.991 175.787 177.584 0.323 0.000 1.124 48 A CA -0.627 51.584 52.037 0.290 0.000 0.774 48 A CB 0.758 20.022 19.000 0.439 0.000 1.198 48 A HN 0.651 nan 8.150 nan 0.000 0.465 49 Y N 2.757 123.138 120.300 0.135 0.000 2.356 49 Y HA 0.653 5.391 4.550 0.314 0.000 0.334 49 Y C -1.653 174.266 175.900 0.031 0.000 0.958 49 Y CA -1.273 56.883 58.100 0.093 0.000 1.196 49 Y CB 0.647 39.109 38.460 0.002 0.000 1.137 49 Y HN 0.513 nan 8.280 nan 0.000 0.485 50 F N 6.820 126.406 119.950 -0.607 0.000 2.391 50 F HA 0.375 5.097 4.527 0.324 0.000 0.359 50 F C 1.231 176.561 175.800 -0.782 0.000 1.122 50 F CA -0.555 57.135 58.000 -0.518 0.000 1.120 50 F CB 1.378 40.225 39.000 -0.255 0.000 1.142 50 F HN 0.597 nan 8.300 nan 0.000 0.483 51 R N 1.261 121.398 120.500 -0.605 0.000 2.057 51 R HA 0.107 4.638 4.340 0.317 0.000 0.229 51 R C -0.124 176.006 176.300 -0.284 0.000 1.136 51 R CA 1.163 56.950 56.100 -0.520 0.000 0.952 51 R CB -0.009 29.838 30.300 -0.755 0.000 0.848 51 R HN 0.496 nan 8.270 nan 0.000 0.430 52 S N -0.847 114.737 115.700 -0.192 0.000 2.526 52 S HA 0.686 5.347 4.470 0.317 0.000 0.293 52 S C -0.428 174.235 174.600 0.104 0.000 1.092 52 S CA -0.508 57.656 58.200 -0.061 0.000 0.980 52 S CB 1.719 64.874 63.200 -0.076 0.000 1.048 52 S HN 0.781 nan 8.310 nan 0.000 0.483 53 G N 1.505 110.349 108.800 0.073 0.000 2.542 53 G HA2 0.044 4.194 3.960 0.317 0.000 0.235 53 G HA3 0.044 4.194 3.960 0.317 0.000 0.235 53 G C -0.132 174.767 174.900 -0.002 0.000 1.286 53 G CA 0.106 45.264 45.100 0.097 0.000 0.904 53 G HN 1.165 nan 8.290 nan 0.000 0.577 54 T N -2.638 111.828 114.554 -0.147 0.000 2.658 54 T HA 0.682 5.223 4.350 0.317 0.000 0.305 54 T C -0.902 173.384 174.700 -0.691 0.000 1.551 54 T CA 1.334 63.041 62.100 -0.655 0.000 0.985 54 T CB 1.316 69.962 68.868 -0.370 0.000 1.731 54 T HN 2.053 nan 8.240 nan 0.000 0.486 55 T N -0.297 113.834 114.554 -0.704 0.000 2.883 55 T HA 0.538 5.078 4.350 0.317 0.000 0.301 55 T C -0.809 173.734 174.700 -0.261 0.000 1.158 55 T CA -0.450 61.400 62.100 -0.415 0.000 1.007 55 T CB 1.670 70.309 68.868 -0.381 0.000 1.186 55 T HN 0.561 nan 8.240 nan 0.000 0.499 56 D N 0.922 121.214 120.400 -0.180 0.000 2.423 56 D HA 0.173 5.003 4.640 0.317 0.000 0.208 56 D C 0.915 177.169 176.300 -0.076 0.000 1.068 56 D CA 0.554 54.483 54.000 -0.118 0.000 0.860 56 D CB 0.968 41.710 40.800 -0.098 0.000 0.992 56 D HN 0.489 nan 8.370 nan 0.000 0.504 57 V N -0.111 119.761 119.914 -0.070 0.000 2.994 57 V HA 0.613 4.923 4.120 0.317 0.000 0.318 57 V C -0.138 176.019 176.094 0.104 0.000 1.085 57 V CA -1.230 61.074 62.300 0.006 0.000 0.998 57 V CB 2.183 34.013 31.823 0.011 0.000 1.063 57 V HN -0.068 nan 8.190 nan 0.000 0.447 58 I N 1.807 122.446 120.570 0.115 0.000 2.498 58 I HA 0.535 4.896 4.170 0.317 0.000 0.301 58 I C -0.168 176.033 176.117 0.139 0.000 0.984 58 I CA -0.592 60.781 61.300 0.122 0.000 1.204 58 I CB 1.202 39.223 38.000 0.036 0.000 1.362 58 I HN 0.754 nan 8.210 nan 0.000 0.471 59 L N 7.197 128.433 121.223 0.022 0.000 2.540 59 L HA 0.182 4.713 4.340 0.317 0.000 0.276 59 L C -1.954 174.887 176.870 -0.049 0.000 1.212 59 L CA -1.214 53.514 54.840 -0.186 0.000 0.893 59 L CB -0.391 41.437 42.059 -0.386 0.000 1.138 59 L HN 0.509 nan 8.230 nan 0.000 0.491 60 P HA -0.030 nan 4.420 nan 0.000 0.259 60 P C 0.494 177.841 177.300 0.079 0.000 1.211 60 P CA 0.224 63.383 63.100 0.097 0.000 0.810 60 P CB 0.574 32.363 31.700 0.149 0.000 0.815 61 E N 3.106 123.219 120.200 -0.144 0.000 2.065 61 E HA -0.189 4.351 4.350 0.317 0.000 0.201 61 E C -0.233 176.061 176.600 -0.510 0.000 1.016 61 E CA 1.312 57.421 56.400 -0.486 0.000 0.818 61 E CB -0.019 29.165 29.700 -0.860 0.000 0.749 61 E HN 0.401 nan 8.360 nan 0.000 0.453 62 F N -0.599 119.465 119.950 0.191 0.000 2.507 62 F HA 0.436 5.153 4.527 0.318 0.000 0.325 62 F C -0.749 175.135 175.800 0.140 0.000 1.116 62 F CA -1.189 56.924 58.000 0.188 0.000 0.930 62 F CB 2.055 41.123 39.000 0.114 0.000 1.146 62 F HN -0.346 nan 8.300 nan 0.000 0.447 63 V N 3.777 123.855 119.914 0.273 0.000 2.398 63 V HA 0.347 4.658 4.120 0.317 0.000 0.282 63 V C -2.473 173.530 176.094 -0.153 0.000 1.014 63 V CA -1.908 60.400 62.300 0.014 0.000 0.838 63 V CB 1.412 33.162 31.823 -0.122 0.000 1.018 63 V HN 0.477 nan 8.190 nan 0.000 0.432 64 P HA 0.122 nan 4.420 nan 0.000 0.274 64 P C 0.152 177.306 177.300 -0.242 0.000 1.237 64 P CA -0.296 62.721 63.100 -0.140 0.000 0.793 64 P CB 0.565 32.225 31.700 -0.066 0.000 0.977 65 N N 0.777 119.349 118.700 -0.213 0.000 2.305 65 N HA -0.104 4.826 4.740 0.317 0.000 0.232 65 N C 0.598 176.013 175.510 -0.158 0.000 1.274 65 N CA 1.793 54.718 53.050 -0.209 0.000 0.870 65 N CB 0.131 38.549 38.487 -0.115 0.000 1.105 65 N HN 0.757 nan 8.380 nan 0.000 0.436 66 T N -1.997 112.473 114.554 -0.139 0.000 8.089 66 T HA -0.203 4.338 4.350 0.317 0.000 0.315 66 T C -0.313 174.331 174.700 -0.092 0.000 2.025 66 T CA 1.236 63.282 62.100 -0.090 0.000 3.021 66 T CB -1.140 67.695 68.868 -0.056 0.000 2.356 66 T HN 0.517 nan 8.240 nan 0.000 1.220 67 K N 1.336 121.651 120.400 -0.141 0.000 2.118 67 K HA 0.883 5.394 4.320 0.317 0.000 0.254 67 K C 0.106 176.627 176.600 -0.132 0.000 0.961 67 K CA 0.005 56.224 56.287 -0.113 0.000 0.876 67 K CB 1.988 34.425 32.500 -0.105 0.000 1.077 67 K HN 0.541 nan 8.250 nan 0.000 0.440 68 A N 2.327 125.109 122.820 -0.064 0.000 2.337 68 A HA 0.624 5.134 4.320 0.317 0.000 0.329 68 A C -0.606 176.971 177.584 -0.012 0.000 1.146 68 A CA -0.822 51.196 52.037 -0.032 0.000 0.800 68 A CB 0.351 19.359 19.000 0.014 0.000 1.220 68 A HN 0.599 nan 8.150 nan 0.000 0.472 69 L N 0.457 121.686 121.223 0.010 0.000 2.309 69 L HA 0.844 5.374 4.340 0.317 0.000 0.282 69 L C -0.993 175.926 176.870 0.083 0.000 1.036 69 L CA -0.606 54.258 54.840 0.041 0.000 0.806 69 L CB 0.716 42.786 42.059 0.019 0.000 1.220 69 L HN 0.362 nan 8.230 nan 0.000 0.429 70 L N 4.495 125.773 121.223 0.092 0.000 2.307 70 L HA 0.618 5.148 4.340 0.317 0.000 0.284 70 L C -0.685 176.291 176.870 0.177 0.000 1.023 70 L CA -0.028 54.872 54.840 0.100 0.000 0.810 70 L CB 1.133 43.228 42.059 0.060 0.000 1.231 70 L HN 0.694 nan 8.230 nan 0.000 0.423 71 Y N 1.580 121.859 120.300 -0.036 0.000 2.625 71 Y HA 0.768 5.506 4.550 0.313 0.000 0.338 71 Y C -0.638 175.213 175.900 -0.082 0.000 1.123 71 Y CA -1.006 57.052 58.100 -0.070 0.000 1.046 71 Y CB 2.278 40.641 38.460 -0.161 0.000 1.299 71 Y HN 0.654 nan 8.280 nan 0.000 0.464 72 S N 0.924 116.238 115.700 -0.643 0.000 2.596 72 S HA 0.959 5.620 4.470 0.317 0.000 0.270 72 S C -0.855 173.425 174.600 -0.534 0.000 1.155 72 S CA -0.435 57.481 58.200 -0.473 0.000 0.827 72 S CB 1.766 64.805 63.200 -0.269 0.000 1.130 72 S HN 1.319 nan 8.310 nan 0.000 0.467 73 G N 0.339 108.974 108.800 -0.276 0.000 2.718 73 G HA2 0.754 4.904 3.960 0.317 0.000 0.295 73 G HA3 0.754 4.904 3.960 0.317 0.000 0.295 73 G C -1.455 173.450 174.900 0.009 0.000 1.421 73 G CA -1.081 44.017 45.100 -0.004 0.000 0.902 73 G HN 0.954 nan 8.290 nan 0.000 0.501 74 R N -0.349 120.187 120.500 0.060 0.000 2.799 74 R HA 0.651 5.181 4.340 0.317 0.000 0.270 74 R C -0.257 176.088 176.300 0.074 0.000 1.010 74 R CA -1.246 54.877 56.100 0.038 0.000 0.916 74 R CB 1.787 32.074 30.300 -0.021 0.000 1.228 74 R HN 0.648 nan 8.270 nan 0.000 0.469 75 K N 0.543 120.985 120.400 0.071 0.000 2.138 75 K HA 0.144 4.655 4.320 0.317 0.000 0.251 75 K C -0.788 175.821 176.600 0.016 0.000 1.015 75 K CA -0.632 55.697 56.287 0.068 0.000 0.917 75 K CB 0.480 33.038 32.500 0.096 0.000 1.021 75 K HN 0.412 nan 8.250 nan 0.000 0.485 76 D N 2.001 122.396 120.400 -0.007 0.000 2.487 76 D HA -0.035 4.795 4.640 0.317 0.000 0.243 76 D C -0.150 176.133 176.300 -0.028 0.000 1.154 76 D CA 0.563 54.541 54.000 -0.036 0.000 0.876 76 D CB 0.710 41.480 40.800 -0.049 0.000 1.161 76 D HN 0.457 nan 8.370 nan 0.000 0.478 77 T N 1.156 115.690 114.554 -0.033 0.000 2.937 77 T HA 0.403 4.944 4.350 0.317 0.000 0.316 77 T C 0.612 175.297 174.700 -0.025 0.000 1.079 77 T CA 0.979 63.065 62.100 -0.024 0.000 1.131 77 T CB 0.529 69.379 68.868 -0.030 0.000 1.000 77 T HN 0.697 nan 8.240 nan 0.000 0.549 78 G N 4.107 112.897 108.800 -0.016 0.000 2.498 78 G HA2 -0.056 4.095 3.960 0.317 0.000 0.651 78 G HA3 -0.056 4.095 3.960 0.317 0.000 0.651 78 G C -2.684 172.202 174.900 -0.024 0.000 1.284 78 G CA -0.635 44.453 45.100 -0.020 0.000 0.950 78 G HN 0.621 nan 8.290 nan 0.000 0.511 79 P HA 0.415 nan 4.420 nan 0.000 0.226 79 P C -0.300 176.951 177.300 -0.081 0.000 1.783 79 P CA 0.082 63.157 63.100 -0.041 0.000 0.980 79 P CB -0.161 31.521 31.700 -0.029 0.000 1.967 80 V N 0.230 120.076 119.914 -0.113 0.000 2.588 80 V HA 0.550 4.860 4.120 0.317 0.000 0.304 80 V C 1.005 176.906 176.094 -0.321 0.000 1.042 80 V CA -0.971 61.228 62.300 -0.168 0.000 0.877 80 V CB 1.783 33.535 31.823 -0.118 0.000 0.996 80 V HN 0.177 nan 8.190 nan 0.000 0.425 81 A N 2.526 125.060 122.820 -0.477 0.000 2.416 81 A HA 0.416 4.927 4.320 0.317 0.000 0.252 81 A C 1.007 178.153 177.584 -0.730 0.000 1.353 81 A CA 0.415 51.822 52.037 -1.050 0.000 0.996 81 A CB -0.951 17.526 19.000 -0.871 0.000 0.961 81 A HN 1.024 nan 8.150 nan 0.000 0.523 82 T N -3.837 110.522 114.554 -0.325 0.000 2.927 82 T HA 0.671 5.212 4.350 0.317 0.000 0.281 82 T C 0.617 175.364 174.700 0.078 0.000 0.998 82 T CA -0.093 61.952 62.100 -0.092 0.000 1.019 82 T CB 1.779 70.607 68.868 -0.067 0.000 1.061 82 T HN 0.357 nan 8.240 nan 0.000 0.518 83 G N -0.522 108.339 108.800 0.102 0.000 3.008 83 G HA2 0.668 4.818 3.960 0.317 0.000 0.181 83 G HA3 0.668 4.818 3.960 0.317 0.000 0.181 83 G C -0.952 174.027 174.900 0.132 0.000 1.309 83 G CA -0.753 44.434 45.100 0.145 0.000 1.009 83 G HN 1.153 nan 8.290 nan 0.000 0.584 84 A N -0.486 122.438 122.820 0.173 0.000 2.323 84 A HA 0.662 5.172 4.320 0.317 0.000 0.305 84 A C -1.160 176.618 177.584 0.324 0.000 1.275 84 A CA -0.406 51.800 52.037 0.281 0.000 0.804 84 A CB 1.137 20.303 19.000 0.277 0.000 1.152 84 A HN 0.926 nan 8.150 nan 0.000 0.487 85 V N 1.407 121.399 119.914 0.130 0.000 2.569 85 V HA 0.859 5.169 4.120 0.317 0.000 0.301 85 V C 0.097 175.850 176.094 -0.568 0.000 1.044 85 V CA 0.123 62.332 62.300 -0.152 0.000 0.874 85 V CB 1.246 32.949 31.823 -0.199 0.000 1.002 85 V HN 1.507 nan 8.190 nan 0.000 0.424 86 A N 3.557 125.754 122.820 -1.038 0.000 2.599 86 A HA 1.041 5.552 4.320 0.317 0.000 0.290 86 A C -1.098 176.056 177.584 -0.716 0.000 1.101 86 A CA -0.214 51.180 52.037 -1.073 0.000 0.674 86 A CB 1.940 19.855 19.000 -1.808 0.000 1.277 86 A HN 1.869 nan 8.150 nan 0.000 0.419 87 A N 0.428 123.075 122.820 -0.288 0.000 2.385 87 A HA 0.775 5.285 4.320 0.317 0.000 0.290 87 A C -0.765 176.855 177.584 0.060 0.000 1.094 87 A CA -0.405 51.584 52.037 -0.079 0.000 0.729 87 A CB 0.177 19.224 19.000 0.080 0.000 1.194 87 A HN 1.902 nan 8.150 nan 0.000 0.442 88 F N 0.737 120.680 119.950 -0.011 0.000 2.598 88 F HA 0.965 5.681 4.527 0.315 0.000 0.327 88 F C -0.043 175.773 175.800 0.026 0.000 1.057 88 F CA -1.023 56.988 58.000 0.019 0.000 0.957 88 F CB 1.785 40.814 39.000 0.048 0.000 1.278 88 F HN 0.788 nan 8.300 nan 0.000 0.484 89 A N 1.300 124.218 122.820 0.163 0.000 2.515 89 A HA 0.760 5.271 4.320 0.317 0.000 0.298 89 A C -2.402 175.207 177.584 0.043 0.000 1.059 89 A CA -0.678 51.393 52.037 0.056 0.000 0.698 89 A CB 1.050 20.018 19.000 -0.054 0.000 1.289 89 A HN 0.788 nan 8.150 nan 0.000 0.404 90 Y N 0.175 120.479 120.300 0.007 0.000 2.376 90 Y HA 0.479 5.219 4.550 0.316 0.000 0.340 90 Y C -0.632 175.298 175.900 0.050 0.000 0.965 90 Y CA -0.327 57.803 58.100 0.051 0.000 1.078 90 Y CB 1.817 40.297 38.460 0.033 0.000 1.193 90 Y HN 0.683 nan 8.280 nan 0.000 0.452 91 Y N 4.772 125.139 120.300 0.113 0.000 2.359 91 Y HA 0.402 5.141 4.550 0.316 0.000 0.334 91 Y C -0.391 175.599 175.900 0.150 0.000 1.058 91 Y CA -1.145 57.006 58.100 0.084 0.000 1.244 91 Y CB 0.407 38.920 38.460 0.088 0.000 1.187 91 Y HN 0.576 nan 8.280 nan 0.000 0.510 92 M N 4.137 123.647 119.600 -0.150 0.000 2.342 92 M HA 0.174 4.845 4.480 0.317 0.000 0.332 92 M C 1.384 177.536 176.300 -0.247 0.000 1.166 92 M CA -0.269 54.981 55.300 -0.084 0.000 1.086 92 M CB 1.629 34.167 32.600 -0.103 0.000 1.541 92 M HN 0.756 nan 8.290 nan 0.000 0.462 93 S N -0.576 115.122 115.700 -0.003 0.000 2.474 93 S HA -0.109 4.551 4.470 0.317 0.000 0.235 93 S C 1.605 176.168 174.600 -0.062 0.000 0.997 93 S CA 1.140 59.308 58.200 -0.053 0.000 0.949 93 S CB -0.639 62.587 63.200 0.044 0.000 0.766 93 S HN 0.840 nan 8.310 nan 0.000 0.517 94 S N 0.678 116.364 115.700 -0.023 0.000 2.507 94 S HA 0.319 4.979 4.470 0.317 0.000 0.235 94 S C 1.725 176.316 174.600 -0.014 0.000 0.988 94 S CA 0.712 58.920 58.200 0.013 0.000 0.944 94 S CB -0.845 62.391 63.200 0.059 0.000 0.762 94 S HN 1.480 nan 8.310 nan 0.000 0.526 95 G N 0.739 109.453 108.800 -0.143 0.000 2.195 95 G HA2 -0.199 3.952 3.960 0.317 0.000 0.224 95 G HA3 -0.199 3.952 3.960 0.317 0.000 0.224 95 G C -0.064 174.862 174.900 0.042 0.000 0.990 95 G CA -0.015 45.026 45.100 -0.099 0.000 0.639 95 G HN 0.535 nan 8.290 nan 0.000 0.514 96 N N -0.052 118.643 118.700 -0.009 0.000 2.518 96 N HA 0.639 5.569 4.740 0.317 0.000 0.284 96 N C -0.607 174.963 175.510 0.100 0.000 1.230 96 N CA -0.016 53.073 53.050 0.065 0.000 0.941 96 N CB 1.154 39.572 38.487 -0.116 0.000 1.219 96 N HN 0.064 nan 8.380 nan 0.000 0.560 97 T N 0.994 115.615 114.554 0.113 0.000 2.824 97 T HA 0.342 4.883 4.350 0.317 0.000 0.280 97 T C -0.063 174.631 174.700 -0.010 0.000 0.995 97 T CA -0.552 61.616 62.100 0.113 0.000 1.009 97 T CB 0.958 69.896 68.868 0.117 0.000 0.955 97 T HN 0.155 nan 8.240 nan 0.000 0.452 98 L N 3.105 124.265 121.223 -0.105 0.000 2.276 98 L HA 0.653 5.183 4.340 0.317 0.000 0.286 98 L C 0.353 177.173 176.870 -0.084 0.000 1.061 98 L CA -0.336 54.385 54.840 -0.199 0.000 0.807 98 L CB 0.497 42.246 42.059 -0.515 0.000 1.177 98 L HN 0.781 nan 8.230 nan 0.000 0.429 99 G N 4.705 113.508 108.800 0.004 0.000 2.368 99 G HA2 0.556 4.707 3.960 0.317 0.000 0.320 99 G HA3 0.556 4.707 3.960 0.317 0.000 0.320 99 G C -1.242 173.609 174.900 -0.081 0.000 1.158 99 G CA -0.268 44.845 45.100 0.020 0.000 0.912 99 G HN 0.432 nan 8.290 nan 0.000 0.456 100 V N 4.369 124.114 119.914 -0.282 0.000 2.638 100 V HA 0.666 4.976 4.120 0.317 0.000 0.306 100 V C -0.288 175.645 176.094 -0.269 0.000 1.052 100 V CA -0.870 61.230 62.300 -0.333 0.000 0.885 100 V CB 1.951 33.306 31.823 -0.779 0.000 0.999 100 V HN 0.790 nan 8.190 nan 0.000 0.424 101 M N 6.653 126.258 119.600 0.008 0.000 2.386 101 M HA 0.668 5.338 4.480 0.317 0.000 0.293 101 M C -2.228 174.249 176.300 0.294 0.000 1.120 101 M CA -0.582 54.752 55.300 0.057 0.000 0.909 101 M CB 2.027 34.693 32.600 0.110 0.000 1.661 101 M HN 0.675 nan 8.290 nan 0.000 0.452 102 F N 1.379 121.501 119.950 0.287 0.000 2.556 102 F HA 0.788 5.495 4.527 0.301 0.000 0.314 102 F C -1.038 174.928 175.800 0.276 0.000 1.106 102 F CA -1.044 57.144 58.000 0.313 0.000 0.911 102 F CB 1.538 40.685 39.000 0.246 0.000 1.190 102 F HN 0.508 nan 8.300 nan 0.000 0.448 103 S N 2.651 118.691 115.700 0.566 0.000 2.756 103 S HA 0.681 5.341 4.470 0.317 0.000 0.303 103 S C -1.720 173.111 174.600 0.385 0.000 1.135 103 S CA -0.460 57.994 58.200 0.423 0.000 1.066 103 S CB 1.107 64.580 63.200 0.456 0.000 1.008 103 S HN 0.648 nan 8.310 nan 0.000 0.482 104 V N 8.368 128.463 119.914 0.302 0.000 2.284 104 V HA 0.457 4.768 4.120 0.317 0.000 0.274 104 V C -2.033 174.106 176.094 0.076 0.000 1.023 104 V CA -1.707 60.724 62.300 0.217 0.000 0.808 104 V CB 1.220 33.169 31.823 0.209 0.000 1.035 104 V HN 0.697 nan 8.190 nan 0.000 0.445 105 P HA 0.099 nan 4.420 nan 0.000 0.274 105 P C 0.652 177.786 177.300 -0.276 0.000 1.231 105 P CA -0.263 62.746 63.100 -0.152 0.000 0.790 105 P CB 1.286 32.887 31.700 -0.166 0.000 0.951 106 F N 1.315 121.141 119.950 -0.206 0.000 2.186 106 F HA -0.027 4.691 4.527 0.320 0.000 0.299 106 F C 0.767 176.459 175.800 -0.181 0.000 1.090 106 F CA 1.206 59.117 58.000 -0.148 0.000 1.307 106 F CB -0.008 38.961 39.000 -0.052 0.000 1.019 106 F HN 0.173 nan 8.300 nan 0.000 0.489 107 D N -0.369 119.972 120.400 -0.099 0.000 2.359 107 D HA 0.040 4.870 4.640 0.317 0.000 0.230 107 D C -0.326 175.969 176.300 -0.008 0.000 1.118 107 D CA -0.208 53.785 54.000 -0.011 0.000 0.844 107 D CB 0.574 41.582 40.800 0.346 0.000 1.059 107 D HN 0.184 nan 8.370 nan 0.000 0.493 108 Y N 2.192 122.551 120.300 0.098 0.000 2.466 108 Y HA 0.009 4.739 4.550 0.301 0.000 0.272 108 Y C 1.892 177.870 175.900 0.131 0.000 1.169 108 Y CA -0.101 58.073 58.100 0.124 0.000 1.285 108 Y CB -0.041 38.438 38.460 0.031 0.000 1.078 108 Y HN 0.357 nan 8.280 nan 0.000 0.523 109 N N -0.642 118.201 118.700 0.238 0.000 2.207 109 N HA -0.188 4.743 4.740 0.317 0.000 0.182 109 N C 1.164 176.773 175.510 0.165 0.000 1.020 109 N CA 1.463 54.602 53.050 0.149 0.000 0.858 109 N CB -0.212 38.335 38.487 0.100 0.000 0.991 109 N HN 0.492 nan 8.380 nan 0.000 0.427 110 W N -1.153 120.133 121.300 -0.024 0.000 2.862 110 W HA 0.291 5.137 4.660 0.311 0.000 0.376 110 W C -0.903 175.326 176.519 -0.483 0.000 1.028 110 W CA -0.489 56.694 57.345 -0.271 0.000 1.757 110 W CB 0.575 29.785 29.460 -0.416 0.000 1.128 110 W HN -0.107 nan 8.180 nan 0.000 0.566 111 Y N -0.929 119.620 120.300 0.415 0.000 2.625 111 Y HA 0.479 5.213 4.550 0.307 0.000 0.338 111 Y C 0.273 176.367 175.900 0.324 0.000 1.123 111 Y CA -0.955 57.343 58.100 0.330 0.000 1.046 111 Y CB 1.750 40.339 38.460 0.214 0.000 1.299 111 Y HN -0.454 nan 8.280 nan 0.000 0.464 112 S N -0.076 115.946 115.700 0.536 0.000 2.745 112 S HA 0.458 5.118 4.470 0.317 0.000 0.306 112 S C -1.299 173.390 174.600 0.148 0.000 1.137 112 S CA -1.070 57.294 58.200 0.274 0.000 0.900 112 S CB 1.195 64.361 63.200 -0.057 0.000 1.176 112 S HN 0.508 nan 8.310 nan 0.000 0.520 113 N N 0.218 118.929 118.700 0.020 0.000 2.529 113 N HA 0.506 5.436 4.740 0.317 0.000 0.278 113 N C -1.487 173.916 175.510 -0.178 0.000 1.146 113 N CA 0.028 53.137 53.050 0.099 0.000 0.980 113 N CB 0.345 38.927 38.487 0.158 0.000 1.124 113 N HN 0.510 nan 8.380 nan 0.000 0.458 114 W N 1.552 123.077 121.300 0.375 0.000 3.083 114 W HA 0.644 5.586 4.660 0.469 0.000 0.333 114 W C -0.682 176.123 176.519 0.476 0.000 1.217 114 W CA -0.656 56.876 57.345 0.312 0.000 1.170 114 W CB 1.212 30.732 29.460 0.101 0.000 1.437 114 W HN 0.370 nan 8.180 nan 0.000 0.557 115 W N 1.328 122.856 121.300 0.380 0.000 3.057 115 W HA 0.612 5.208 4.660 -0.107 0.000 0.328 115 W C -2.195 174.469 176.519 0.241 0.000 1.232 115 W CA -0.833 56.689 57.345 0.295 0.000 1.187 115 W CB 1.307 30.927 29.460 0.266 0.000 1.417 115 W HN 0.416 nan 8.180 nan 0.000 0.569 116 D N 0.118 120.679 120.400 0.268 0.000 2.683 116 D HA 0.569 5.400 4.640 0.317 0.000 0.246 116 D C -1.931 174.471 176.300 0.169 0.000 1.238 116 D CA -0.293 53.713 54.000 0.010 0.000 0.759 116 D CB 2.598 43.317 40.800 -0.136 0.000 1.349 116 D HN 0.244 nan 8.370 nan 0.000 0.426 117 V N 1.670 121.656 119.914 0.119 0.000 2.735 117 V HA 0.739 5.049 4.120 0.317 0.000 0.310 117 V C -0.523 175.585 176.094 0.024 0.000 1.061 117 V CA -0.660 61.704 62.300 0.108 0.000 0.913 117 V CB 2.055 33.985 31.823 0.178 0.000 1.005 117 V HN 0.618 nan 8.190 nan 0.000 0.428 118 K N 3.819 124.217 120.400 -0.003 0.000 2.561 118 K HA 0.571 5.081 4.320 0.317 0.000 0.254 118 K C -1.872 174.635 176.600 -0.155 0.000 0.942 118 K CA -0.576 55.645 56.287 -0.110 0.000 0.818 118 K CB 1.823 34.221 32.500 -0.171 0.000 1.306 118 K HN 0.629 nan 8.250 nan 0.000 0.435 119 I N 4.811 125.214 120.570 -0.278 0.000 2.325 119 I HA 0.233 4.593 4.170 0.317 0.000 0.291 119 I C -0.770 175.081 176.117 -0.444 0.000 1.019 119 I CA -0.727 60.376 61.300 -0.329 0.000 1.302 119 I CB 0.471 38.159 38.000 -0.520 0.000 1.401 119 I HN 0.513 nan 8.210 nan 0.000 0.485 120 Y N 4.261 124.445 120.300 -0.193 0.000 2.330 120 Y HA 0.191 4.929 4.550 0.313 0.000 0.336 120 Y C 0.921 176.779 175.900 -0.069 0.000 1.036 120 Y CA -0.390 57.650 58.100 -0.101 0.000 1.125 120 Y CB 1.547 39.968 38.460 -0.065 0.000 1.194 120 Y HN 0.484 nan 8.280 nan 0.000 0.469 121 S N 2.925 118.697 115.700 0.120 0.000 2.575 121 S HA 0.377 5.037 4.470 0.317 0.000 0.295 121 S C 0.741 175.436 174.600 0.158 0.000 1.267 121 S CA 0.765 59.066 58.200 0.168 0.000 1.074 121 S CB -0.612 62.699 63.200 0.185 0.000 0.829 121 S HN 1.225 nan 8.310 nan 0.000 0.497 122 G N 4.230 113.136 108.800 0.177 0.000 2.598 122 G HA2 -0.248 3.902 3.960 0.317 0.000 0.244 122 G HA3 -0.248 3.902 3.960 0.317 0.000 0.244 122 G C -0.436 174.592 174.900 0.215 0.000 1.302 122 G CA 0.205 45.420 45.100 0.192 0.000 0.903 122 G HN 0.969 nan 8.290 nan 0.000 0.575 123 K N 0.304 120.739 120.400 0.058 0.000 2.281 123 K HA 0.631 5.142 4.320 0.317 0.000 0.272 123 K C -0.138 176.390 176.600 -0.121 0.000 1.048 123 K CA -0.664 55.517 56.287 -0.177 0.000 0.898 123 K CB 0.760 32.884 32.500 -0.627 0.000 1.128 123 K HN 0.669 nan 8.250 nan 0.000 0.460 124 R N 4.139 124.586 120.500 -0.089 0.000 2.451 124 R HA 0.197 4.728 4.340 0.317 0.000 0.307 124 R C -0.649 175.556 176.300 -0.159 0.000 0.965 124 R CA -0.788 55.237 56.100 -0.124 0.000 0.865 124 R CB 0.745 30.961 30.300 -0.140 0.000 1.174 124 R HN 0.787 nan 8.270 nan 0.000 0.455 125 R N 2.853 123.265 120.500 -0.146 0.000 2.784 125 R HA 0.427 4.957 4.340 0.317 0.000 0.266 125 R C -0.629 175.581 176.300 -0.150 0.000 1.044 125 R CA -0.015 56.009 56.100 -0.126 0.000 1.151 125 R CB 0.532 30.772 30.300 -0.099 0.000 1.037 125 R HN 0.525 nan 8.270 nan 0.000 0.478 126 A N 2.226 124.987 122.820 -0.097 0.000 2.362 126 A HA 0.343 4.854 4.320 0.317 0.000 0.276 126 A C -0.819 176.699 177.584 -0.110 0.000 1.153 126 A CA -0.410 51.574 52.037 -0.089 0.000 0.813 126 A CB 0.164 19.181 19.000 0.029 0.000 1.081 126 A HN 0.920 nan 8.150 nan 0.000 0.507 127 D N 0.569 120.798 120.400 -0.284 0.000 2.759 127 D HA 0.302 5.132 4.640 0.317 0.000 0.321 127 D C 0.651 176.430 176.300 -0.869 0.000 1.267 127 D CA -0.577 53.047 54.000 -0.625 0.000 0.933 127 D CB 0.184 40.758 40.800 -0.377 0.000 1.431 127 D HN 0.206 nan 8.370 nan 0.000 0.504 128 Q N 0.094 119.281 119.800 -1.023 0.000 2.112 128 Q HA -0.029 4.501 4.340 0.317 0.000 0.206 128 Q C 1.918 177.811 176.000 -0.179 0.000 0.987 128 Q CA 2.720 58.205 55.803 -0.529 0.000 0.858 128 Q CB -0.985 27.587 28.738 -0.276 0.000 0.905 128 Q HN 0.699 nan 8.270 nan 0.000 0.420 129 G N 0.194 108.874 108.800 -0.201 0.000 2.422 129 G HA2 -0.277 3.873 3.960 0.317 0.000 0.218 129 G HA3 -0.277 3.873 3.960 0.317 0.000 0.218 129 G C 1.465 176.305 174.900 -0.099 0.000 1.146 129 G CA 0.896 45.924 45.100 -0.120 0.000 0.769 129 G HN 0.466 nan 8.290 nan 0.000 0.547 130 M N -0.954 118.546 119.600 -0.166 0.000 2.132 130 M HA 0.012 4.682 4.480 0.317 0.000 0.263 130 M C 2.350 178.631 176.300 -0.032 0.000 1.065 130 M CA 1.290 56.477 55.300 -0.188 0.000 1.122 130 M CB -0.210 32.182 32.600 -0.346 0.000 1.365 130 M HN 0.303 nan 8.290 nan 0.000 0.411 131 Y N 1.650 121.904 120.300 -0.077 0.000 2.070 131 Y HA -0.281 4.457 4.550 0.313 0.000 0.280 131 Y C 1.901 177.872 175.900 0.118 0.000 1.148 131 Y CA 2.400 60.511 58.100 0.019 0.000 1.125 131 Y CB -0.672 37.824 38.460 0.060 0.000 0.975 131 Y HN 0.359 nan 8.280 nan 0.000 0.492 132 E N -0.527 119.604 120.200 -0.116 0.000 2.153 132 E HA -0.243 4.297 4.350 0.317 0.000 0.194 132 E C 1.706 178.329 176.600 0.039 0.000 0.988 132 E CA 1.377 57.763 56.400 -0.023 0.000 0.811 132 E CB -0.281 29.408 29.700 -0.018 0.000 0.746 132 E HN 0.610 nan 8.360 nan 0.000 0.466 133 D N 0.540 120.941 120.400 0.002 0.000 2.123 133 D HA -0.094 4.736 4.640 0.317 0.000 0.200 133 D C 1.909 178.212 176.300 0.005 0.000 0.976 133 D CA 0.746 54.767 54.000 0.036 0.000 0.831 133 D CB 0.120 40.995 40.800 0.124 0.000 0.974 133 D HN 0.050 nan 8.370 nan 0.000 0.469 134 L N -0.791 120.425 121.223 -0.011 0.000 2.068 134 L HA -0.060 4.470 4.340 0.317 0.000 0.204 134 L C 2.125 178.903 176.870 -0.154 0.000 1.076 134 L CA 0.741 55.552 54.840 -0.049 0.000 0.753 134 L CB -0.510 41.555 42.059 0.010 0.000 0.910 134 L HN 0.134 nan 8.230 nan 0.000 0.439 135 Y N -0.386 119.684 120.300 -0.382 0.000 2.200 135 Y HA -0.244 4.497 4.550 0.318 0.000 0.290 135 Y C 1.790 177.317 175.900 -0.622 0.000 1.137 135 Y CA 1.487 59.252 58.100 -0.559 0.000 1.163 135 Y CB -0.132 37.767 38.460 -0.934 0.000 0.988 135 Y HN 0.077 nan 8.280 nan 0.000 0.518 136 Y N -0.125 120.003 120.300 -0.286 0.000 2.462 136 Y HA 0.227 4.977 4.550 0.333 0.000 0.293 136 Y C 1.711 177.443 175.900 -0.280 0.000 1.195 136 Y CA 0.036 57.961 58.100 -0.290 0.000 1.276 136 Y CB -0.332 38.032 38.460 -0.161 0.000 1.082 136 Y HN 0.112 nan 8.280 nan 0.000 0.514 137 G N 0.521 109.199 108.800 -0.203 0.000 2.722 137 G HA2 -0.080 4.070 3.960 0.317 0.000 0.201 137 G HA3 -0.080 4.070 3.960 0.317 0.000 0.201 137 G C -0.092 174.642 174.900 -0.277 0.000 1.926 137 G CA 0.011 44.996 45.100 -0.192 0.000 0.872 137 G HN 0.270 nan 8.290 nan 0.000 0.581 138 N N 1.037 119.547 118.700 -0.316 0.000 2.687 138 N HA 0.308 5.238 4.740 0.317 0.000 0.275 138 N C -2.745 172.481 175.510 -0.473 0.000 1.789 138 N CA -1.266 51.564 53.050 -0.366 0.000 0.806 138 N CB 1.256 39.564 38.487 -0.299 0.000 1.256 138 N HN 0.131 nan 8.380 nan 0.000 0.500 139 P HA 0.115 nan 4.420 nan 0.000 0.272 139 P C -0.519 176.545 177.300 -0.393 0.000 1.230 139 P CA 0.034 62.865 63.100 -0.449 0.000 0.788 139 P CB 1.003 32.494 31.700 -0.349 0.000 0.949 140 Y N -0.016 119.967 120.300 -0.529 0.000 2.316 140 Y HA 0.324 5.006 4.550 0.220 0.000 0.324 140 Y C 1.687 177.430 175.900 -0.261 0.000 1.267 140 Y CA -0.312 57.422 58.100 -0.610 0.000 1.311 140 Y CB 0.964 38.664 38.460 -1.266 0.000 1.267 140 Y HN 0.317 nan 8.280 nan 0.000 0.516 141 R N 0.283 120.758 120.500 -0.042 0.000 2.536 141 R HA 0.491 5.021 4.340 0.317 0.000 0.279 141 R C -0.068 176.284 176.300 0.087 0.000 1.001 141 R CA -0.684 55.201 56.100 -0.358 0.000 1.027 141 R CB 0.919 30.723 30.300 -0.827 0.000 1.096 141 R HN 0.919 nan 8.270 nan 0.000 0.502 142 G N 2.405 111.233 108.800 0.046 0.000 2.741 142 G HA2 0.034 4.185 3.960 0.317 0.000 0.301 142 G HA3 0.034 4.185 3.960 0.317 0.000 0.301 142 G C -0.395 174.514 174.900 0.016 0.000 0.834 142 G CA -0.437 44.734 45.100 0.118 0.000 1.683 142 G HN 0.806 nan 8.290 nan 0.000 0.506 143 D N 0.524 120.976 120.400 0.086 0.000 2.402 143 D HA 0.022 4.852 4.640 0.317 0.000 0.216 143 D C 0.902 177.231 176.300 0.049 0.000 1.128 143 D CA -0.825 53.209 54.000 0.056 0.000 0.833 143 D CB -0.036 40.829 40.800 0.108 0.000 0.971 143 D HN 0.240 nan 8.370 nan 0.000 0.503 144 N N -0.603 118.110 118.700 0.021 0.000 2.800 144 N HA -0.096 4.834 4.740 0.317 0.000 0.250 144 N C 0.265 175.747 175.510 -0.047 0.000 1.078 144 N CA 1.296 54.339 53.050 -0.012 0.000 0.804 144 N CB -1.382 37.110 38.487 0.009 0.000 1.135 144 N HN 0.536 nan 8.380 nan 0.000 0.565 145 G N -1.322 107.455 108.800 -0.038 0.000 2.481 145 G HA2 0.556 4.707 3.960 0.317 0.000 0.315 145 G HA3 0.556 4.707 3.960 0.317 0.000 0.315 145 G C -0.913 173.789 174.900 -0.332 0.000 1.231 145 G CA -0.689 44.345 45.100 -0.110 0.000 0.968 145 G HN 0.145 nan 8.290 nan 0.000 0.482 146 W N 0.813 121.939 121.300 -0.290 0.000 2.316 146 W HA 0.509 5.396 4.660 0.379 0.000 0.311 146 W C 0.363 176.574 176.519 -0.513 0.000 1.217 146 W CA -0.037 57.156 57.345 -0.253 0.000 1.199 146 W CB 0.902 30.270 29.460 -0.152 0.000 1.202 146 W HN 0.320 nan 8.180 nan 0.000 0.528 147 H N 1.627 120.773 119.070 0.128 0.000 2.768 147 H HA 0.423 5.204 4.556 0.375 0.000 0.371 147 H C -0.730 174.583 175.328 -0.025 0.000 1.151 147 H CA -0.924 55.068 56.048 -0.094 0.000 1.165 147 H CB 2.394 31.718 29.762 -0.730 0.000 1.722 147 H HN 0.467 nan 8.280 nan 0.000 0.543 148 E N 1.565 121.846 120.200 0.135 0.000 2.429 148 E HA 0.622 5.162 4.350 0.317 0.000 0.276 148 E C -1.327 175.394 176.600 0.201 0.000 0.953 148 E CA -0.934 55.565 56.400 0.165 0.000 0.787 148 E CB 2.928 32.716 29.700 0.147 0.000 1.307 148 E HN 0.717 nan 8.360 nan 0.000 0.458 149 K N 0.548 121.060 120.400 0.186 0.000 2.931 149 K HA 0.311 4.822 4.320 0.317 0.000 0.292 149 K C -1.697 174.983 176.600 0.133 0.000 1.077 149 K CA -1.006 55.383 56.287 0.171 0.000 0.829 149 K CB 0.219 32.853 32.500 0.224 0.000 1.488 149 K HN 0.485 nan 8.250 nan 0.000 0.358 150 N N 0.814 119.575 118.700 0.102 0.000 2.455 150 N HA 0.301 5.232 4.740 0.317 0.000 0.280 150 N C -0.081 175.478 175.510 0.081 0.000 1.055 150 N CA -0.734 52.369 53.050 0.088 0.000 0.961 150 N CB 0.934 39.462 38.487 0.070 0.000 1.121 150 N HN 0.715 nan 8.380 nan 0.000 0.476 151 L N 2.144 123.420 121.223 0.089 0.000 2.616 151 L HA 0.410 4.940 4.340 0.317 0.000 0.229 151 L C 1.244 178.194 176.870 0.132 0.000 1.110 151 L CA 0.214 55.096 54.840 0.071 0.000 0.884 151 L CB -0.851 41.234 42.059 0.043 0.000 1.115 151 L HN 0.897 nan 8.230 nan 0.000 0.481 152 G N -1.125 107.770 108.800 0.157 0.000 2.627 152 G HA2 -0.301 3.849 3.960 0.317 0.000 0.214 152 G HA3 -0.301 3.849 3.960 0.317 0.000 0.214 152 G C -0.148 174.958 174.900 0.344 0.000 1.331 152 G CA -0.310 44.917 45.100 0.212 0.000 0.891 152 G HN 0.098 nan 8.290 nan 0.000 0.539 153 Y N -0.760 119.542 120.300 0.003 0.000 4.144 153 Y HA -0.132 4.608 4.550 0.317 0.000 0.216 153 Y C 2.673 178.588 175.900 0.025 0.000 1.115 153 Y CA 2.693 60.800 58.100 0.012 0.000 1.729 153 Y CB -1.660 36.807 38.460 0.011 0.000 1.553 153 Y HN 2.700 nan 8.280 nan 0.000 0.633 154 G N -1.546 107.341 108.800 0.145 0.000 2.363 154 G HA2 -0.356 3.795 3.960 0.317 0.000 0.238 154 G HA3 -0.356 3.795 3.960 0.317 0.000 0.238 154 G C 0.393 175.362 174.900 0.114 0.000 1.062 154 G CA 0.217 45.381 45.100 0.106 0.000 0.629 154 G HN 0.464 nan 8.290 nan 0.000 0.514 155 L N 1.313 122.621 121.223 0.141 0.000 2.466 155 L HA 0.691 5.222 4.340 0.317 0.000 0.257 155 L C 1.200 178.140 176.870 0.116 0.000 1.189 155 L CA -0.145 54.770 54.840 0.126 0.000 0.813 155 L CB 0.778 42.908 42.059 0.118 0.000 1.118 155 L HN 0.700 nan 8.230 nan 0.000 0.471 156 R N 1.806 122.378 120.500 0.119 0.000 2.781 156 R HA 0.859 5.390 4.340 0.317 0.000 0.268 156 R C -1.507 174.879 176.300 0.144 0.000 1.047 156 R CA -1.073 55.100 56.100 0.121 0.000 0.925 156 R CB 1.810 32.177 30.300 0.111 0.000 1.246 156 R HN 0.545 nan 8.270 nan 0.000 0.456 157 M N -0.410 119.288 119.600 0.162 0.000 2.520 157 M HA 0.628 5.298 4.480 0.317 0.000 0.280 157 M C -1.647 174.784 176.300 0.217 0.000 1.232 157 M CA -0.661 54.760 55.300 0.200 0.000 0.892 157 M CB 2.524 35.260 32.600 0.227 0.000 1.728 157 M HN 0.581 nan 8.290 nan 0.000 0.475 158 K N 1.090 121.637 120.400 0.245 0.000 2.371 158 K HA 0.987 5.497 4.320 0.317 0.000 0.251 158 K C -0.910 175.907 176.600 0.361 0.000 0.934 158 K CA 0.066 56.523 56.287 0.283 0.000 0.798 158 K CB 2.308 34.953 32.500 0.241 0.000 1.204 158 K HN 1.213 nan 8.250 nan 0.000 0.427 159 G N 2.167 111.205 108.800 0.397 0.000 2.495 159 G HA2 0.557 4.707 3.960 0.317 0.000 0.294 159 G HA3 0.557 4.707 3.960 0.317 0.000 0.294 159 G C -1.909 172.877 174.900 -0.190 0.000 1.397 159 G CA -0.532 44.672 45.100 0.174 0.000 0.790 159 G HN 0.793 nan 8.290 nan 0.000 0.486 160 I N -0.877 119.278 120.570 -0.692 0.000 2.828 160 I HA 0.773 5.134 4.170 0.317 0.000 0.295 160 I C -1.750 173.897 176.117 -0.783 0.000 1.459 160 I CA -1.182 59.659 61.300 -0.765 0.000 1.015 160 I CB 2.175 39.336 38.000 -1.399 0.000 1.345 160 I HN 0.776 nan 8.210 nan 0.000 0.449 161 M N 5.939 125.193 119.600 -0.576 0.000 2.326 161 M HA 0.446 5.117 4.480 0.317 0.000 0.292 161 M C -0.671 175.514 176.300 -0.191 0.000 1.081 161 M CA -0.374 54.630 55.300 -0.493 0.000 0.919 161 M CB 2.068 34.245 32.600 -0.706 0.000 1.634 161 M HN 0.799 nan 8.290 nan 0.000 0.451 162 T N 0.405 114.866 114.554 -0.154 0.000 2.754 162 T HA 0.255 4.795 4.350 0.317 0.000 0.286 162 T C 1.011 175.668 174.700 -0.072 0.000 0.997 162 T CA -0.110 61.944 62.100 -0.077 0.000 0.982 162 T CB 0.783 69.597 68.868 -0.091 0.000 1.027 162 T HN 0.759 nan 8.240 nan 0.000 0.529 163 S N -0.937 114.717 115.700 -0.077 0.000 2.517 163 S HA 0.453 5.113 4.470 0.317 0.000 0.214 163 S C 0.986 175.451 174.600 -0.226 0.000 0.991 163 S CA -0.280 57.855 58.200 -0.109 0.000 0.906 163 S CB -0.359 62.776 63.200 -0.108 0.000 0.789 163 S HN 1.065 nan 8.310 nan 0.000 0.513 164 A N 1.073 123.764 122.820 -0.216 0.000 2.240 164 A HA 0.734 5.244 4.320 0.317 0.000 0.292 164 A C 1.560 179.043 177.584 -0.169 0.000 1.121 164 A CA -0.170 51.677 52.037 -0.316 0.000 0.851 164 A CB -0.449 18.430 19.000 -0.201 0.000 1.167 164 A HN 0.348 nan 8.150 nan 0.000 0.503 165 G N -1.117 107.617 108.800 -0.110 0.000 2.470 165 G HA2 -0.011 4.140 3.960 0.317 0.000 0.220 165 G HA3 -0.011 4.140 3.960 0.317 0.000 0.220 165 G C 0.423 175.367 174.900 0.072 0.000 1.121 165 G CA 0.703 45.910 45.100 0.177 0.000 0.766 165 G HN 0.740 nan 8.290 nan 0.000 0.553 166 E N 0.937 121.129 120.200 -0.014 0.000 2.079 166 E HA 0.520 5.061 4.350 0.317 0.000 0.252 166 E C -0.140 176.406 176.600 -0.090 0.000 0.992 166 E CA -0.600 55.771 56.400 -0.049 0.000 0.829 166 E CB 1.162 30.825 29.700 -0.061 0.000 1.158 166 E HN 0.254 nan 8.360 nan 0.000 0.435 167 A N 3.586 126.352 122.820 -0.090 0.000 2.304 167 A HA 0.432 4.942 4.320 0.317 0.000 0.301 167 A C -0.156 177.292 177.584 -0.226 0.000 1.132 167 A CA -0.487 51.468 52.037 -0.138 0.000 0.819 167 A CB 0.700 19.652 19.000 -0.080 0.000 1.094 167 A HN 0.393 nan 8.150 nan 0.000 0.492 168 K N 1.205 121.422 120.400 -0.305 0.000 2.345 168 K HA 0.557 5.068 4.320 0.317 0.000 0.255 168 K C -1.245 175.122 176.600 -0.389 0.000 0.934 168 K CA -0.214 55.821 56.287 -0.420 0.000 0.801 168 K CB 2.116 34.165 32.500 -0.752 0.000 1.137 168 K HN 0.785 nan 8.250 nan 0.000 0.424 169 M N 3.080 122.482 119.600 -0.329 0.000 2.151 169 M HA 0.196 4.867 4.480 0.317 0.000 0.290 169 M C -1.631 174.530 176.300 -0.232 0.000 0.965 169 M CA -0.436 54.651 55.300 -0.355 0.000 0.930 169 M CB 1.755 34.161 32.600 -0.324 0.000 1.560 169 M HN 0.560 nan 8.290 nan 0.000 0.438 170 Q N 5.245 124.908 119.800 -0.228 0.000 2.333 170 Q HA 0.701 5.232 4.340 0.317 0.000 0.265 170 Q C -1.823 174.147 176.000 -0.051 0.000 0.989 170 Q CA -0.501 55.276 55.803 -0.044 0.000 0.842 170 Q CB 1.530 30.348 28.738 0.133 0.000 1.262 170 Q HN 0.830 nan 8.270 nan 0.000 0.451 171 I N 2.836 123.448 120.570 0.071 0.000 2.730 171 I HA 0.476 4.837 4.170 0.317 0.000 0.298 171 I C -0.901 175.342 176.117 0.210 0.000 1.089 171 I CA -0.899 60.490 61.300 0.150 0.000 1.041 171 I CB 2.387 40.497 38.000 0.184 0.000 1.235 171 I HN 0.435 nan 8.210 nan 0.000 0.423 172 K N 5.945 126.486 120.400 0.235 0.000 2.426 172 K HA 0.531 5.041 4.320 0.317 0.000 0.254 172 K C -1.610 175.126 176.600 0.226 0.000 0.936 172 K CA -0.593 55.823 56.287 0.214 0.000 0.801 172 K CB 1.628 34.239 32.500 0.184 0.000 1.139 172 K HN 0.442 nan 8.250 nan 0.000 0.424 173 I N 3.484 124.208 120.570 0.257 0.000 2.307 173 I HA 0.225 4.585 4.170 0.317 0.000 0.289 173 I C -0.329 175.915 176.117 0.213 0.000 1.021 173 I CA -0.341 61.121 61.300 0.270 0.000 1.224 173 I CB 0.831 39.088 38.000 0.429 0.000 1.376 173 I HN 0.519 nan 8.210 nan 0.000 0.470 174 S N 7.004 122.803 115.700 0.164 0.000 2.532 174 S HA 0.734 5.395 4.470 0.317 0.000 0.301 174 S C 0.097 174.765 174.600 0.114 0.000 1.083 174 S CA -0.860 57.414 58.200 0.124 0.000 1.025 174 S CB 2.680 65.939 63.200 0.099 0.000 1.056 174 S HN 0.682 nan 8.310 nan 0.000 0.494 175 R N 0.000 120.557 120.500 0.094 0.000 2.786 175 R HA 0.000 4.530 4.340 0.317 0.000 0.208 175 R CA 0.000 56.151 56.100 0.085 0.000 0.921 175 R CB 0.000 30.350 30.300 0.084 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535