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 1iaz_1_B DATA FIRST_RESID 5 DATA SEQUENCE AGAVIDGASL SFDILKTVLE ALGNVKRKIA VGVDNESGKT WTALNTYFRS DATA SEQUENCE GTSDIVLPHK VPHGKALLYN GQKDRGPVAT GAVGVLAYLM SDGNTLAVLF DATA SEQUENCE SVPYDYNWYS NWWNVRIYKG KRRADQRMYE ELYYNLSPFR GDNGWHTRNL DATA SEQUENCE GYGLKSRGFM NSSGHAILEI HVSKA 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.649 177.584 0.109 0.000 1.274 5 A CA 0.000 52.098 52.037 0.101 0.000 0.836 5 A CB 0.000 19.048 19.000 0.080 0.000 0.831 6 G N 1.099 109.999 108.800 0.167 0.000 2.544 6 G HA2 0.649 4.609 3.960 -0.000 0.000 0.242 6 G HA3 0.649 4.609 3.960 -0.000 0.000 0.242 6 G C 0.562 175.535 174.900 0.120 0.000 1.247 6 G CA 0.360 45.559 45.100 0.164 0.000 0.840 6 G HN 2.019 nan 8.290 nan 0.000 0.578 7 A N 0.385 123.254 122.820 0.082 0.000 2.386 7 A HA 0.521 4.841 4.320 -0.000 0.000 0.248 7 A C -0.055 177.560 177.584 0.052 0.000 1.082 7 A CA -0.207 51.863 52.037 0.054 0.000 0.789 7 A CB 0.812 19.828 19.000 0.028 0.000 1.025 7 A HN 0.929 nan 8.150 nan 0.000 0.490 8 V N 3.997 123.932 119.914 0.034 0.000 2.349 8 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 8 V C 0.077 176.165 176.094 -0.009 0.000 1.014 8 V CA -0.139 62.168 62.300 0.011 0.000 0.826 8 V CB 0.443 32.276 31.823 0.016 0.000 1.009 8 V HN 0.799 nan 8.190 nan 0.000 0.431 9 I N 0.005 120.561 120.570 -0.025 0.000 3.100 9 I HA 0.726 4.896 4.170 -0.000 0.000 0.312 9 I C -0.379 175.709 176.117 -0.048 0.000 1.063 9 I CA -1.002 60.281 61.300 -0.028 0.000 1.031 9 I CB 1.531 39.518 38.000 -0.022 0.000 1.243 9 I HN 0.267 nan 8.210 nan 0.000 0.483 10 D N 2.270 122.645 120.400 -0.042 0.000 2.424 10 D HA 0.109 4.749 4.640 -0.000 0.000 0.244 10 D C 1.150 177.415 176.300 -0.058 0.000 1.134 10 D CA 0.399 54.367 54.000 -0.055 0.000 0.881 10 D CB 1.723 42.499 40.800 -0.040 0.000 1.191 10 D HN 0.863 nan 8.370 nan 0.000 0.445 11 G N 2.074 110.823 108.800 -0.086 0.000 2.469 11 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 11 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 11 G C 1.374 176.271 174.900 -0.005 0.000 1.150 11 G CA 1.021 46.079 45.100 -0.070 0.000 0.763 11 G HN 0.568 nan 8.290 nan 0.000 0.561 12 A N 0.188 122.997 122.820 -0.017 0.000 2.172 12 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 12 A C 2.490 180.081 177.584 0.012 0.000 1.154 12 A CA 1.879 53.917 52.037 0.002 0.000 0.701 12 A CB -0.197 18.791 19.000 -0.020 0.000 0.789 12 A HN 0.294 nan 8.150 nan 0.000 0.465 13 S N -1.001 114.701 115.700 0.003 0.000 2.501 13 S HA 0.138 4.608 4.470 -0.000 0.000 0.220 13 S C 0.537 175.147 174.600 0.017 0.000 0.997 13 S CA -0.383 57.820 58.200 0.005 0.000 0.919 13 S CB -0.321 62.875 63.200 -0.007 0.000 0.778 13 S HN 0.494 nan 8.310 nan 0.000 0.523 14 L N 3.377 124.613 121.223 0.022 0.000 2.499 14 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 14 L C 0.101 177.015 176.870 0.073 0.000 1.195 14 L CA 0.421 55.274 54.840 0.021 0.000 0.882 14 L CB 0.170 42.215 42.059 -0.023 0.000 1.133 14 L HN 0.214 nan 8.230 nan 0.000 0.483 15 S N 3.385 119.124 115.700 0.064 0.000 2.611 15 S HA 0.295 4.765 4.470 -0.000 0.000 0.268 15 S C 0.414 175.084 174.600 0.117 0.000 1.156 15 S CA -0.447 57.822 58.200 0.115 0.000 0.817 15 S CB 0.017 63.273 63.200 0.094 0.000 1.122 15 S HN 0.575 nan 8.310 nan 0.000 0.466 16 F N 1.480 121.417 119.950 -0.021 0.000 2.171 16 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 16 F C 1.944 177.726 175.800 -0.030 0.000 1.090 16 F CA 2.381 60.347 58.000 -0.056 0.000 1.293 16 F CB -0.308 38.618 39.000 -0.123 0.000 1.013 16 F HN 0.881 nan 8.300 nan 0.000 0.486 17 D N 0.052 120.580 120.400 0.212 0.000 2.144 17 D HA -0.195 4.444 4.640 -0.000 0.000 0.199 17 D C 2.188 178.480 176.300 -0.014 0.000 0.984 17 D CA 1.504 55.565 54.000 0.100 0.000 0.834 17 D CB -0.059 40.805 40.800 0.106 0.000 0.955 17 D HN 0.196 nan 8.370 nan 0.000 0.465 18 I N 0.538 121.100 120.570 -0.013 0.000 2.226 18 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 18 I C 2.358 178.423 176.117 -0.086 0.000 1.100 18 I CA 0.925 62.202 61.300 -0.037 0.000 1.374 18 I CB -1.078 36.909 38.000 -0.021 0.000 1.057 18 I HN 0.253 nan 8.210 nan 0.000 0.413 19 L N 0.282 121.427 121.223 -0.130 0.000 2.141 19 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 19 L C 2.573 179.290 176.870 -0.255 0.000 1.094 19 L CA 1.152 55.876 54.840 -0.193 0.000 0.763 19 L CB -0.551 41.370 42.059 -0.231 0.000 0.908 19 L HN 0.260 nan 8.230 nan 0.000 0.437 20 K N 0.076 120.282 120.400 -0.323 0.000 2.148 20 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 20 K C 2.120 178.630 176.600 -0.151 0.000 1.050 20 K CA 1.824 57.942 56.287 -0.282 0.000 0.942 20 K CB 0.009 32.362 32.500 -0.246 0.000 0.724 20 K HN 0.421 nan 8.250 nan 0.000 0.446 21 T N -1.936 112.552 114.554 -0.111 0.000 2.857 21 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 21 T C 1.985 176.631 174.700 -0.089 0.000 1.048 21 T CA 1.052 63.105 62.100 -0.079 0.000 1.139 21 T CB -0.384 68.453 68.868 -0.051 0.000 0.874 21 T HN -0.028 nan 8.240 nan 0.000 0.455 22 V N 1.662 121.515 119.914 -0.101 0.000 2.332 22 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 22 V C 2.803 178.824 176.094 -0.121 0.000 1.055 22 V CA 1.578 63.817 62.300 -0.102 0.000 1.038 22 V CB -0.805 30.956 31.823 -0.104 0.000 0.651 22 V HN 0.457 nan 8.190 nan 0.000 0.450 23 L N -0.394 120.744 121.223 -0.141 0.000 2.017 23 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 23 L C 2.656 179.427 176.870 -0.164 0.000 1.073 23 L CA 1.884 56.629 54.840 -0.158 0.000 0.745 23 L CB -0.503 41.457 42.059 -0.165 0.000 0.894 23 L HN 0.418 nan 8.230 nan 0.000 0.432 24 E N -0.155 119.965 120.200 -0.134 0.000 2.110 24 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 24 E C 2.147 178.686 176.600 -0.101 0.000 0.988 24 E CA 1.140 57.470 56.400 -0.115 0.000 0.804 24 E CB -0.187 29.466 29.700 -0.078 0.000 0.745 24 E HN 0.500 nan 8.360 nan 0.000 0.458 25 A N 0.806 123.571 122.820 -0.091 0.000 2.125 25 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 25 A C 1.998 179.531 177.584 -0.085 0.000 1.156 25 A CA 0.802 52.793 52.037 -0.077 0.000 0.671 25 A CB -0.418 18.541 19.000 -0.069 0.000 0.794 25 A HN 0.159 nan 8.150 nan 0.000 0.459 26 L N -1.259 119.899 121.223 -0.107 0.000 2.552 26 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 26 L C 1.500 178.311 176.870 -0.098 0.000 1.146 26 L CA 0.381 55.157 54.840 -0.108 0.000 0.858 26 L CB -0.783 41.201 42.059 -0.126 0.000 0.969 26 L HN 0.636 nan 8.230 nan 0.000 0.451 27 G N 0.352 109.091 108.800 -0.101 0.000 2.693 27 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.226 27 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.226 27 G C -0.337 174.508 174.900 -0.092 0.000 1.354 27 G CA -0.448 44.604 45.100 -0.080 0.000 0.873 27 G HN 0.268 nan 8.290 nan 0.000 0.562 28 N N 0.638 119.310 118.700 -0.047 0.000 2.663 28 N HA 0.476 5.216 4.740 -0.000 0.000 0.250 28 N C 0.185 175.707 175.510 0.019 0.000 1.129 28 N CA 0.523 53.564 53.050 -0.014 0.000 0.995 28 N CB 0.790 39.288 38.487 0.018 0.000 1.324 28 N HN 1.095 nan 8.380 nan 0.000 0.512 29 V N -0.436 119.493 119.914 0.026 0.000 2.769 29 V HA 0.459 4.579 4.120 -0.000 0.000 0.312 29 V C 1.295 177.503 176.094 0.191 0.000 1.061 29 V CA -0.962 61.379 62.300 0.069 0.000 0.931 29 V CB 2.274 34.111 31.823 0.023 0.000 1.010 29 V HN 0.315 nan 8.190 nan 0.000 0.433 30 K N 0.831 121.349 120.400 0.197 0.000 2.057 30 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 30 K C 0.343 177.103 176.600 0.267 0.000 1.050 30 K CA 0.977 57.406 56.287 0.236 0.000 0.935 30 K CB 0.223 32.854 32.500 0.218 0.000 0.715 30 K HN 0.644 nan 8.250 nan 0.000 0.439 31 R N 1.387 122.030 120.500 0.239 0.000 2.409 31 R HA 0.245 4.585 4.340 -0.000 0.000 0.313 31 R C -1.080 175.324 176.300 0.174 0.000 0.953 31 R CA -0.466 55.775 56.100 0.234 0.000 0.849 31 R CB 1.607 32.036 30.300 0.215 0.000 1.171 31 R HN 0.240 nan 8.270 nan 0.000 0.458 32 K N 1.559 122.066 120.400 0.179 0.000 2.556 32 K HA 0.609 4.929 4.320 -0.000 0.000 0.274 32 K C -1.116 175.514 176.600 0.051 0.000 0.966 32 K CA -0.893 55.434 56.287 0.068 0.000 0.865 32 K CB 2.478 34.969 32.500 -0.014 0.000 1.444 32 K HN 0.420 nan 8.250 nan 0.000 0.433 33 I N 0.629 121.178 120.570 -0.035 0.000 2.656 33 I HA 0.608 4.778 4.170 -0.000 0.000 0.292 33 I C -1.653 174.365 176.117 -0.165 0.000 1.144 33 I CA -0.738 60.513 61.300 -0.081 0.000 1.038 33 I CB 2.215 40.155 38.000 -0.100 0.000 1.244 33 I HN 0.970 nan 8.210 nan 0.000 0.420 34 A N 7.254 129.986 122.820 -0.148 0.000 2.287 34 A HA 0.743 5.063 4.320 -0.000 0.000 0.317 34 A C -1.290 176.212 177.584 -0.137 0.000 1.220 34 A CA -0.443 51.502 52.037 -0.154 0.000 0.835 34 A CB 1.220 20.127 19.000 -0.154 0.000 1.180 34 A HN 0.438 nan 8.150 nan 0.000 0.500 35 V N 1.937 121.788 119.914 -0.104 0.000 2.495 35 V HA 0.778 4.898 4.120 -0.000 0.000 0.298 35 V C 0.626 176.718 176.094 -0.003 0.000 1.031 35 V CA -0.108 62.162 62.300 -0.050 0.000 0.871 35 V CB 1.886 33.710 31.823 0.002 0.000 0.988 35 V HN 1.145 nan 8.190 nan 0.000 0.432 36 G N 2.888 111.670 108.800 -0.031 0.000 2.590 36 G HA2 0.648 4.608 3.960 -0.000 0.000 0.310 36 G HA3 0.648 4.608 3.960 -0.000 0.000 0.310 36 G C -1.452 173.424 174.900 -0.041 0.000 1.347 36 G CA -0.481 44.600 45.100 -0.032 0.000 0.963 36 G HN 0.575 nan 8.290 nan 0.000 0.494 37 V N 2.261 122.170 119.914 -0.008 0.000 2.447 37 V HA 0.309 4.429 4.120 -0.000 0.000 0.292 37 V C -1.069 175.019 176.094 -0.009 0.000 1.021 37 V CA -0.904 61.419 62.300 0.037 0.000 0.850 37 V CB 1.639 33.564 31.823 0.170 0.000 1.005 37 V HN 0.793 nan 8.190 nan 0.000 0.426 38 D N 3.939 124.288 120.400 -0.085 0.000 2.313 38 D HA 0.145 4.785 4.640 -0.000 0.000 0.239 38 D C -0.033 176.183 176.300 -0.140 0.000 1.142 38 D CA -0.136 53.784 54.000 -0.132 0.000 0.847 38 D CB 1.064 41.791 40.800 -0.122 0.000 1.082 38 D HN 0.503 nan 8.370 nan 0.000 0.480 39 N N 3.701 122.122 118.700 -0.466 0.000 2.439 39 N HA 0.062 4.802 4.740 -0.000 0.000 0.243 39 N C -0.676 174.544 175.510 -0.483 0.000 1.088 39 N CA -0.062 52.489 53.050 -0.833 0.000 0.940 39 N CB 0.495 37.939 38.487 -1.739 0.000 1.180 39 N HN 0.309 nan 8.380 nan 0.000 0.505 40 E N 1.255 121.347 120.200 -0.180 0.000 2.869 40 E HA 0.045 4.395 4.350 -0.000 0.000 0.207 40 E C 0.790 177.526 176.600 0.227 0.000 0.986 40 E CA 0.029 56.356 56.400 -0.121 0.000 1.131 40 E CB 0.010 29.690 29.700 -0.033 0.000 1.098 40 E HN 0.673 nan 8.360 nan 0.000 0.459 41 S N -0.610 115.240 115.700 0.249 0.000 2.489 41 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 41 S C 1.660 176.402 174.600 0.238 0.000 0.995 41 S CA 0.803 59.188 58.200 0.309 0.000 0.934 41 S CB 0.047 63.532 63.200 0.475 0.000 0.771 41 S HN 0.314 nan 8.310 nan 0.000 0.522 42 G N 0.595 109.544 108.800 0.248 0.000 2.157 42 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 42 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 42 G C -0.171 174.711 174.900 -0.030 0.000 0.979 42 G CA 0.236 45.243 45.100 -0.154 0.000 0.650 42 G HN 0.651 nan 8.290 nan 0.000 0.529 43 K N 0.211 120.671 120.400 0.100 0.000 2.464 43 K HA 0.552 4.872 4.320 -0.000 0.000 0.253 43 K C -0.446 176.219 176.600 0.108 0.000 0.933 43 K CA -0.748 55.615 56.287 0.126 0.000 0.801 43 K CB 1.851 34.474 32.500 0.205 0.000 1.271 43 K HN 0.039 nan 8.250 nan 0.000 0.430 44 T N 1.758 116.372 114.554 0.099 0.000 2.901 44 T HA 0.148 4.498 4.350 -0.000 0.000 0.301 44 T C -0.665 174.210 174.700 0.292 0.000 1.012 44 T CA 0.054 62.200 62.100 0.075 0.000 1.135 44 T CB 0.138 69.046 68.868 0.067 0.000 0.936 44 T HN 0.223 nan 8.240 nan 0.000 0.539 45 W N 1.846 123.160 121.300 0.024 0.000 2.551 45 W HA 0.487 5.147 4.660 -0.000 0.000 0.330 45 W C 0.029 176.622 176.519 0.124 0.000 1.063 45 W CA -1.027 56.362 57.345 0.074 0.000 1.222 45 W CB 0.501 29.953 29.460 -0.014 0.000 1.349 45 W HN 0.400 nan 8.180 nan 0.000 0.536 46 T N 2.034 116.792 114.554 0.340 0.000 2.812 46 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 46 T C 0.050 174.732 174.700 -0.029 0.000 0.990 46 T CA -0.575 61.550 62.100 0.042 0.000 0.960 46 T CB 1.471 70.269 68.868 -0.117 0.000 0.948 46 T HN 0.484 nan 8.240 nan 0.000 0.438 47 A N 2.961 125.644 122.820 -0.230 0.000 2.567 47 A HA 0.311 4.631 4.320 -0.000 0.000 0.240 47 A C 0.913 178.281 177.584 -0.360 0.000 1.053 47 A CA -0.053 51.586 52.037 -0.663 0.000 0.755 47 A CB -0.081 18.680 19.000 -0.398 0.000 0.978 47 A HN 0.803 nan 8.150 nan 0.000 0.507 48 L N 2.037 123.014 121.223 -0.409 0.000 2.471 48 L HA 0.333 4.673 4.340 -0.000 0.000 0.186 48 L C 0.846 177.618 176.870 -0.164 0.000 1.191 48 L CA 1.934 56.650 54.840 -0.207 0.000 0.835 48 L CB -0.339 41.612 42.059 -0.180 0.000 1.092 48 L HN 1.035 nan 8.230 nan 0.000 0.495 49 N N -2.393 116.194 118.700 -0.189 0.000 3.413 49 N HA 0.186 4.926 4.740 -0.000 0.000 0.273 49 N C -1.229 174.224 175.510 -0.094 0.000 1.458 49 N CA 0.172 53.160 53.050 -0.103 0.000 0.860 49 N CB 0.763 39.226 38.487 -0.040 0.000 1.556 49 N HN 0.117 nan 8.380 nan 0.000 0.475 50 T N -3.615 110.937 114.554 -0.003 0.000 2.906 50 T HA 0.655 5.005 4.350 -0.000 0.000 0.295 50 T C -1.584 173.178 174.700 0.103 0.000 1.075 50 T CA -0.638 61.473 62.100 0.019 0.000 1.005 50 T CB 1.863 70.797 68.868 0.110 0.000 1.136 50 T HN 0.617 nan 8.240 nan 0.000 0.498 51 Y N 1.004 121.231 120.300 -0.120 0.000 2.354 51 Y HA 0.652 5.202 4.550 -0.000 0.000 0.330 51 Y C -2.271 173.481 175.900 -0.246 0.000 1.011 51 Y CA -1.934 56.116 58.100 -0.083 0.000 1.099 51 Y CB 1.407 39.811 38.460 -0.093 0.000 1.179 51 Y HN 0.729 nan 8.280 nan 0.000 0.442 52 F N 6.542 125.994 119.950 -0.830 0.000 2.388 52 F HA 0.424 4.951 4.527 0.000 0.000 0.358 52 F C 1.136 176.347 175.800 -0.982 0.000 1.122 52 F CA -0.686 56.915 58.000 -0.665 0.000 1.056 52 F CB 1.546 40.363 39.000 -0.305 0.000 1.155 52 F HN 0.572 nan 8.300 nan 0.000 0.461 53 R N 1.028 121.129 120.500 -0.664 0.000 2.119 53 R HA 0.172 4.512 4.340 -0.000 0.000 0.222 53 R C -0.356 175.768 176.300 -0.294 0.000 1.088 53 R CA 0.853 56.645 56.100 -0.512 0.000 0.984 53 R CB 0.050 29.846 30.300 -0.839 0.000 0.884 53 R HN 0.495 nan 8.270 nan 0.000 0.447 54 S N -1.310 114.278 115.700 -0.188 0.000 2.536 54 S HA 0.658 5.128 4.470 -0.000 0.000 0.271 54 S C -0.702 173.934 174.600 0.061 0.000 1.134 54 S CA -0.496 57.655 58.200 -0.081 0.000 0.897 54 S CB 1.726 64.868 63.200 -0.097 0.000 1.094 54 S HN 0.686 nan 8.310 nan 0.000 0.473 55 G N 1.391 110.179 108.800 -0.019 0.000 2.642 55 G HA2 0.093 4.053 3.960 -0.000 0.000 0.231 55 G HA3 0.093 4.053 3.960 -0.000 0.000 0.231 55 G C -0.153 174.552 174.900 -0.326 0.000 1.338 55 G CA 0.144 45.205 45.100 -0.064 0.000 0.883 55 G HN 1.172 nan 8.290 nan 0.000 0.570 56 T N -2.224 111.945 114.554 -0.640 0.000 2.658 56 T HA 0.687 5.037 4.350 -0.000 0.000 0.306 56 T C -1.086 173.022 174.700 -0.986 0.000 1.544 56 T CA 1.069 62.433 62.100 -1.225 0.000 0.991 56 T CB 1.129 69.656 68.868 -0.569 0.000 1.774 56 T HN 2.173 nan 8.240 nan 0.000 0.479 57 S N -0.329 114.942 115.700 -0.715 0.000 2.546 57 S HA 0.517 4.987 4.470 -0.000 0.000 0.274 57 S C -0.917 173.562 174.600 -0.202 0.000 1.121 57 S CA -0.535 57.461 58.200 -0.341 0.000 0.887 57 S CB 1.607 64.691 63.200 -0.193 0.000 1.094 57 S HN 0.654 nan 8.310 nan 0.000 0.474 58 D N 2.522 122.825 120.400 -0.161 0.000 2.342 58 D HA 0.257 4.897 4.640 -0.000 0.000 0.221 58 D C 0.512 176.781 176.300 -0.051 0.000 1.101 58 D CA 0.400 54.341 54.000 -0.098 0.000 0.837 58 D CB -0.052 40.691 40.800 -0.095 0.000 0.938 58 D HN 0.664 nan 8.370 nan 0.000 0.508 59 I N -2.728 117.823 120.570 -0.031 0.000 3.264 59 I HA 0.572 4.742 4.170 -0.000 0.000 0.315 59 I C -0.244 175.982 176.117 0.182 0.000 1.154 59 I CA -1.342 59.985 61.300 0.045 0.000 0.962 59 I CB 2.094 40.108 38.000 0.023 0.000 1.265 59 I HN -0.283 nan 8.210 nan 0.000 0.463 60 V N 0.364 120.406 119.914 0.213 0.000 3.096 60 V HA 0.583 4.703 4.120 -0.000 0.000 0.319 60 V C -0.125 176.149 176.094 0.300 0.000 1.103 60 V CA -1.113 61.344 62.300 0.261 0.000 1.016 60 V CB 1.644 33.555 31.823 0.147 0.000 1.090 60 V HN 0.746 nan 8.190 nan 0.000 0.449 61 L N 3.252 124.581 121.223 0.178 0.000 2.410 61 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 61 L C -1.907 175.082 176.870 0.198 0.000 1.152 61 L CA -1.355 53.555 54.840 0.116 0.000 0.855 61 L CB 0.751 42.736 42.059 -0.123 0.000 1.129 61 L HN 0.559 nan 8.230 nan 0.000 0.463 62 P HA -0.054 nan 4.420 nan 0.000 0.267 62 P C 0.097 177.582 177.300 0.309 0.000 1.205 62 P CA 0.023 63.274 63.100 0.252 0.000 0.765 62 P CB 0.746 32.576 31.700 0.216 0.000 0.828 63 H N 2.956 122.118 119.070 0.154 0.000 2.352 63 H HA -0.053 4.503 4.556 0.000 0.000 0.299 63 H C 0.253 175.707 175.328 0.210 0.000 1.097 63 H CA 1.845 57.976 56.048 0.139 0.000 1.311 63 H CB 0.296 30.109 29.762 0.085 0.000 1.377 63 H HN 0.248 nan 8.280 nan 0.000 0.504 64 K N -0.231 120.272 120.400 0.173 0.000 2.507 64 K HA 0.410 4.730 4.320 -0.000 0.000 0.252 64 K C -1.762 174.895 176.600 0.095 0.000 0.943 64 K CA -0.610 55.737 56.287 0.100 0.000 0.808 64 K CB 2.059 34.618 32.500 0.098 0.000 1.142 64 K HN -0.081 nan 8.250 nan 0.000 0.426 65 V N 6.682 126.633 119.914 0.061 0.000 2.289 65 V HA 0.370 4.490 4.120 -0.000 0.000 0.272 65 V C -2.142 173.820 176.094 -0.220 0.000 1.026 65 V CA -1.661 60.576 62.300 -0.104 0.000 0.807 65 V CB 0.749 32.442 31.823 -0.217 0.000 1.044 65 V HN 0.739 nan 8.190 nan 0.000 0.443 66 P HA 0.114 nan 4.420 nan 0.000 0.274 66 P C -0.264 176.891 177.300 -0.241 0.000 1.256 66 P CA -0.281 62.732 63.100 -0.145 0.000 0.795 66 P CB 0.664 32.330 31.700 -0.056 0.000 1.038 67 H N -0.198 118.718 119.070 -0.256 0.000 3.034 67 H HA 0.273 4.829 4.556 -0.000 0.000 0.324 67 H C 1.447 176.667 175.328 -0.179 0.000 1.015 67 H CA 2.080 57.979 56.048 -0.248 0.000 1.429 67 H CB -0.546 29.131 29.762 -0.143 0.000 1.429 67 H HN 0.795 nan 8.280 nan 0.000 0.585 68 G N 3.549 111.946 108.800 -0.672 0.000 2.195 68 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.224 68 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.224 68 G C -0.287 174.452 174.900 -0.268 0.000 0.990 68 G CA 0.024 44.864 45.100 -0.433 0.000 0.639 68 G HN 0.623 nan 8.290 nan 0.000 0.514 69 K N 0.396 120.624 120.400 -0.287 0.000 2.208 69 K HA 0.885 5.205 4.320 -0.000 0.000 0.247 69 K C -0.072 176.378 176.600 -0.249 0.000 0.953 69 K CA 0.009 56.167 56.287 -0.214 0.000 0.837 69 K CB 2.001 34.395 32.500 -0.176 0.000 1.131 69 K HN 0.812 nan 8.250 nan 0.000 0.431 70 A N 2.077 124.799 122.820 -0.163 0.000 2.365 70 A HA 0.673 4.993 4.320 -0.000 0.000 0.318 70 A C -0.630 176.902 177.584 -0.087 0.000 1.091 70 A CA -0.846 51.107 52.037 -0.141 0.000 0.763 70 A CB 0.505 19.444 19.000 -0.103 0.000 1.248 70 A HN 0.631 nan 8.150 nan 0.000 0.442 71 L N 0.182 121.368 121.223 -0.063 0.000 2.343 71 L HA 0.900 5.240 4.340 -0.000 0.000 0.275 71 L C -0.952 175.945 176.870 0.045 0.000 1.056 71 L CA -0.680 54.164 54.840 0.007 0.000 0.804 71 L CB 0.589 42.658 42.059 0.018 0.000 1.203 71 L HN 0.392 nan 8.230 nan 0.000 0.440 72 L N 3.241 124.513 121.223 0.082 0.000 2.346 72 L HA 0.648 4.988 4.340 -0.000 0.000 0.276 72 L C -0.757 176.223 176.870 0.184 0.000 1.006 72 L CA -0.164 54.724 54.840 0.081 0.000 0.817 72 L CB 1.453 43.531 42.059 0.032 0.000 1.272 72 L HN 0.744 nan 8.230 nan 0.000 0.421 73 Y N 3.356 123.655 120.300 -0.002 0.000 2.670 73 Y HA 0.621 5.170 4.550 -0.000 0.000 0.334 73 Y C -1.067 174.803 175.900 -0.050 0.000 1.185 73 Y CA -1.143 56.963 58.100 0.010 0.000 1.053 73 Y CB 1.952 40.448 38.460 0.060 0.000 1.298 73 Y HN 0.774 nan 8.280 nan 0.000 0.459 74 N N 0.996 119.209 118.700 -0.812 0.000 2.825 74 N HA 0.739 5.479 4.740 -0.000 0.000 0.253 74 N C -1.510 173.613 175.510 -0.645 0.000 1.426 74 N CA -0.815 51.898 53.050 -0.561 0.000 0.851 74 N CB 2.259 40.555 38.487 -0.319 0.000 1.470 74 N HN 0.967 nan 8.380 nan 0.000 0.517 75 G N -0.820 107.786 108.800 -0.322 0.000 2.660 75 G HA2 0.578 4.538 3.960 -0.000 0.000 0.290 75 G HA3 0.578 4.538 3.960 -0.000 0.000 0.290 75 G C -1.953 172.909 174.900 -0.064 0.000 1.432 75 G CA -0.592 44.444 45.100 -0.106 0.000 0.807 75 G HN 0.897 nan 8.290 nan 0.000 0.485 76 Q N -1.170 118.609 119.800 -0.035 0.000 2.841 76 Q HA 0.427 4.767 4.340 -0.000 0.000 0.309 76 Q C -1.087 174.901 176.000 -0.021 0.000 0.868 76 Q CA -1.167 54.625 55.803 -0.017 0.000 0.760 76 Q CB 0.948 29.648 28.738 -0.063 0.000 1.454 76 Q HN 0.653 nan 8.270 nan 0.000 0.449 77 K N 0.511 120.909 120.400 -0.003 0.000 2.285 77 K HA 0.140 4.460 4.320 -0.000 0.000 0.255 77 K C -0.454 176.096 176.600 -0.083 0.000 1.000 77 K CA -0.100 56.172 56.287 -0.025 0.000 0.887 77 K CB 0.010 32.504 32.500 -0.010 0.000 0.997 77 K HN 0.381 nan 8.250 nan 0.000 0.510 78 D N 0.778 121.119 120.400 -0.098 0.000 2.419 78 D HA -0.020 4.620 4.640 -0.000 0.000 0.236 78 D C -0.203 176.034 176.300 -0.104 0.000 1.165 78 D CA 0.207 54.136 54.000 -0.119 0.000 0.882 78 D CB 0.401 41.135 40.800 -0.111 0.000 1.201 78 D HN 0.342 nan 8.370 nan 0.000 0.443 79 R N 1.002 121.436 120.500 -0.110 0.000 2.343 79 R HA 0.466 4.806 4.340 -0.000 0.000 0.326 79 R C 0.736 176.993 176.300 -0.073 0.000 1.055 79 R CA 0.032 56.079 56.100 -0.089 0.000 0.961 79 R CB 0.235 30.480 30.300 -0.090 0.000 0.978 79 R HN 0.597 nan 8.270 nan 0.000 0.443 80 G N 3.239 112.002 108.800 -0.062 0.000 2.359 80 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.303 80 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.303 80 G C -2.346 172.524 174.900 -0.049 0.000 1.293 80 G CA -0.913 44.155 45.100 -0.053 0.000 0.964 80 G HN 0.391 nan 8.290 nan 0.000 0.531 81 P HA 0.097 nan 4.420 nan 0.000 0.229 81 P C 1.139 178.406 177.300 -0.054 0.000 1.160 81 P CA 1.312 64.389 63.100 -0.038 0.000 0.777 81 P CB -0.157 31.525 31.700 -0.029 0.000 0.814 82 V N -1.109 118.762 119.914 -0.072 0.000 2.421 82 V HA 0.523 4.643 4.120 -0.000 0.000 0.271 82 V C 0.428 176.431 176.094 -0.151 0.000 1.031 82 V CA -1.273 60.964 62.300 -0.106 0.000 1.032 82 V CB -0.523 31.240 31.823 -0.101 0.000 1.009 82 V HN 0.140 nan 8.190 nan 0.000 0.477 83 A N 4.977 127.663 122.820 -0.223 0.000 2.362 83 A HA 0.715 5.034 4.320 -0.000 0.000 0.276 83 A C 0.700 177.943 177.584 -0.568 0.000 1.153 83 A CA 0.375 52.206 52.037 -0.344 0.000 0.813 83 A CB 0.197 18.973 19.000 -0.374 0.000 1.081 83 A HN 1.474 nan 8.150 nan 0.000 0.507 84 T N 0.041 114.386 114.554 -0.350 0.000 2.669 84 T HA 0.825 5.175 4.350 -0.000 0.000 0.283 84 T C 0.380 175.061 174.700 -0.032 0.000 1.019 84 T CA -0.109 61.841 62.100 -0.250 0.000 1.039 84 T CB 1.227 70.009 68.868 -0.144 0.000 1.374 84 T HN 1.190 nan 8.240 nan 0.000 0.523 85 G N -0.710 108.103 108.800 0.021 0.000 2.753 85 G HA2 0.679 4.639 3.960 -0.000 0.000 0.285 85 G HA3 0.679 4.639 3.960 -0.000 0.000 0.285 85 G C -0.882 174.072 174.900 0.091 0.000 1.344 85 G CA -0.721 44.432 45.100 0.088 0.000 1.050 85 G HN 1.197 nan 8.290 nan 0.000 0.532 86 A N -0.369 122.548 122.820 0.162 0.000 2.360 86 A HA 0.638 4.958 4.320 -0.000 0.000 0.309 86 A C -1.025 176.762 177.584 0.339 0.000 1.311 86 A CA -0.410 51.805 52.037 0.296 0.000 0.805 86 A CB 1.102 20.294 19.000 0.321 0.000 1.144 86 A HN 0.873 nan 8.150 nan 0.000 0.486 87 V N 1.972 121.984 119.914 0.163 0.000 2.525 87 V HA 0.907 5.027 4.120 -0.000 0.000 0.299 87 V C 0.509 176.280 176.094 -0.538 0.000 1.034 87 V CA 0.308 62.505 62.300 -0.173 0.000 0.863 87 V CB 1.395 33.054 31.823 -0.274 0.000 0.999 87 V HN 1.387 nan 8.190 nan 0.000 0.423 88 G N 2.897 111.000 108.800 -1.162 0.000 2.489 88 G HA2 0.665 4.625 3.960 -0.000 0.000 0.305 88 G HA3 0.665 4.625 3.960 -0.000 0.000 0.305 88 G C -2.058 172.193 174.900 -1.082 0.000 1.311 88 G CA -0.428 43.942 45.100 -1.216 0.000 0.813 88 G HN 0.608 nan 8.290 nan 0.000 0.480 89 V N 0.127 119.694 119.914 -0.579 0.000 2.760 89 V HA 0.690 4.810 4.120 -0.000 0.000 0.309 89 V C -0.759 175.276 176.094 -0.099 0.000 1.077 89 V CA -0.668 61.509 62.300 -0.205 0.000 0.910 89 V CB 1.495 33.307 31.823 -0.017 0.000 1.008 89 V HN 1.115 nan 8.190 nan 0.000 0.424 90 L N 2.092 123.325 121.223 0.017 0.000 2.362 90 L HA 1.117 5.457 4.340 -0.000 0.000 0.271 90 L C -0.280 176.583 176.870 -0.012 0.000 1.002 90 L CA -0.722 54.105 54.840 -0.020 0.000 0.818 90 L CB 1.924 43.970 42.059 -0.021 0.000 1.298 90 L HN 0.736 nan 8.230 nan 0.000 0.420 91 A N 2.123 124.880 122.820 -0.104 0.000 2.393 91 A HA 0.813 5.133 4.320 -0.000 0.000 0.306 91 A C -1.765 175.670 177.584 -0.248 0.000 1.050 91 A CA -0.384 51.586 52.037 -0.112 0.000 0.724 91 A CB 0.936 19.855 19.000 -0.134 0.000 1.248 91 A HN 0.679 nan 8.150 nan 0.000 0.424 92 Y N 1.052 121.251 120.300 -0.168 0.000 2.376 92 Y HA 0.501 5.051 4.550 0.000 0.000 0.340 92 Y C -0.252 175.528 175.900 -0.200 0.000 0.965 92 Y CA -0.580 57.417 58.100 -0.172 0.000 1.078 92 Y CB 2.176 40.493 38.460 -0.239 0.000 1.193 92 Y HN 0.645 nan 8.280 nan 0.000 0.452 93 L N 5.262 126.475 121.223 -0.017 0.000 2.278 93 L HA 0.386 4.726 4.340 -0.000 0.000 0.287 93 L C -0.431 176.462 176.870 0.037 0.000 1.072 93 L CA 0.029 54.855 54.840 -0.024 0.000 0.819 93 L CB -0.014 42.029 42.059 -0.025 0.000 1.176 93 L HN 0.623 nan 8.230 nan 0.000 0.435 94 M N 2.340 121.929 119.600 -0.019 0.000 2.163 94 M HA 0.088 4.568 4.480 -0.000 0.000 0.305 94 M C 1.674 178.033 176.300 0.098 0.000 1.166 94 M CA 0.011 55.364 55.300 0.088 0.000 1.132 94 M CB 1.105 33.710 32.600 0.009 0.000 1.413 94 M HN 0.769 nan 8.290 nan 0.000 0.478 95 S N 0.630 116.419 115.700 0.148 0.000 2.400 95 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 95 S C 1.193 175.828 174.600 0.058 0.000 1.025 95 S CA 2.084 60.342 58.200 0.098 0.000 0.993 95 S CB -0.362 62.900 63.200 0.103 0.000 0.808 95 S HN 0.809 nan 8.310 nan 0.000 0.478 96 D N -0.687 119.739 120.400 0.043 0.000 2.349 96 D HA 0.187 4.827 4.640 -0.000 0.000 0.224 96 D C 1.362 177.662 176.300 0.001 0.000 1.029 96 D CA 0.961 54.975 54.000 0.022 0.000 0.879 96 D CB -0.752 40.057 40.800 0.016 0.000 0.906 96 D HN 0.539 nan 8.370 nan 0.000 0.528 97 G N -0.351 108.445 108.800 -0.007 0.000 2.176 97 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 97 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 97 G C 0.062 174.934 174.900 -0.047 0.000 0.986 97 G CA -0.124 44.968 45.100 -0.014 0.000 0.643 97 G HN 0.405 nan 8.290 nan 0.000 0.522 98 N N 0.465 119.101 118.700 -0.108 0.000 2.489 98 N HA 0.578 5.318 4.740 -0.000 0.000 0.284 98 N C -0.462 174.961 175.510 -0.146 0.000 1.158 98 N CA 0.210 53.156 53.050 -0.173 0.000 0.965 98 N CB 1.174 39.397 38.487 -0.440 0.000 1.195 98 N HN 0.099 nan 8.380 nan 0.000 0.506 99 T N 1.313 115.807 114.554 -0.099 0.000 2.779 99 T HA 0.253 4.603 4.350 -0.000 0.000 0.280 99 T C 0.056 174.716 174.700 -0.066 0.000 0.987 99 T CA -0.586 61.467 62.100 -0.078 0.000 0.966 99 T CB 0.897 69.738 68.868 -0.044 0.000 0.933 99 T HN 0.155 nan 8.240 nan 0.000 0.442 100 L N 3.889 125.008 121.223 -0.173 0.000 2.278 100 L HA 0.668 5.008 4.340 -0.000 0.000 0.287 100 L C -0.162 176.671 176.870 -0.061 0.000 1.072 100 L CA -0.351 54.372 54.840 -0.195 0.000 0.819 100 L CB 0.160 41.872 42.059 -0.578 0.000 1.176 100 L HN 0.761 nan 8.230 nan 0.000 0.435 101 A N 5.504 128.366 122.820 0.069 0.000 2.337 101 A HA 0.738 5.058 4.320 -0.000 0.000 0.329 101 A C -1.078 176.600 177.584 0.157 0.000 1.146 101 A CA -0.489 51.616 52.037 0.113 0.000 0.800 101 A CB 1.801 20.919 19.000 0.197 0.000 1.220 101 A HN 0.490 nan 8.150 nan 0.000 0.472 102 V N 2.874 122.889 119.914 0.168 0.000 2.577 102 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 102 V C -0.784 175.463 176.094 0.254 0.000 1.042 102 V CA -0.451 62.001 62.300 0.254 0.000 0.872 102 V CB 1.452 33.436 31.823 0.269 0.000 0.998 102 V HN 0.887 nan 8.190 nan 0.000 0.423 103 L N 6.496 127.895 121.223 0.294 0.000 2.322 103 L HA 0.871 5.211 4.340 -0.000 0.000 0.279 103 L C -0.947 176.141 176.870 0.362 0.000 1.036 103 L CA 0.010 54.972 54.840 0.205 0.000 0.807 103 L CB 1.343 43.522 42.059 0.201 0.000 1.226 103 L HN 0.605 nan 8.230 nan 0.000 0.433 104 F N 1.854 121.956 119.950 0.254 0.000 2.569 104 F HA 0.784 5.311 4.527 -0.000 0.000 0.312 104 F C -0.591 175.345 175.800 0.226 0.000 1.109 104 F CA -0.925 57.235 58.000 0.267 0.000 0.919 104 F CB 1.627 40.746 39.000 0.198 0.000 1.211 104 F HN 0.448 nan 8.300 nan 0.000 0.446 105 S N 2.851 118.806 115.700 0.425 0.000 2.776 105 S HA 0.677 5.147 4.470 -0.000 0.000 0.284 105 S C -1.830 172.960 174.600 0.317 0.000 1.160 105 S CA -0.455 57.917 58.200 0.286 0.000 1.051 105 S CB 1.115 64.450 63.200 0.226 0.000 1.037 105 S HN 0.673 nan 8.310 nan 0.000 0.485 106 V N 7.958 128.028 119.914 0.260 0.000 2.325 106 V HA 0.506 4.626 4.120 -0.000 0.000 0.280 106 V C -2.037 174.100 176.094 0.072 0.000 1.016 106 V CA -1.669 60.759 62.300 0.213 0.000 0.818 106 V CB 1.238 33.213 31.823 0.255 0.000 1.019 106 V HN 0.708 nan 8.190 nan 0.000 0.434 107 P HA 0.081 nan 4.420 nan 0.000 0.274 107 P C -0.005 177.177 177.300 -0.197 0.000 1.237 107 P CA -0.154 62.833 63.100 -0.188 0.000 0.793 107 P CB 1.553 33.120 31.700 -0.222 0.000 0.977 108 Y N 0.899 121.092 120.300 -0.178 0.000 2.206 108 Y HA 0.000 4.550 4.550 -0.000 0.000 0.292 108 Y C 0.700 176.565 175.900 -0.058 0.000 1.123 108 Y CA 1.304 59.356 58.100 -0.080 0.000 1.142 108 Y CB -0.259 38.182 38.460 -0.031 0.000 1.006 108 Y HN 0.230 nan 8.280 nan 0.000 0.518 109 D N -0.527 119.811 120.400 -0.103 0.000 2.412 109 D HA 0.070 4.710 4.640 -0.000 0.000 0.224 109 D C -0.336 175.988 176.300 0.040 0.000 1.093 109 D CA -0.323 53.654 54.000 -0.039 0.000 0.850 109 D CB 0.161 41.090 40.800 0.215 0.000 1.046 109 D HN 0.202 nan 8.370 nan 0.000 0.507 110 Y N 2.181 122.524 120.300 0.071 0.000 2.578 110 Y HA 0.027 4.577 4.550 -0.000 0.000 0.297 110 Y C 1.875 177.781 175.900 0.010 0.000 1.176 110 Y CA 0.108 58.253 58.100 0.076 0.000 1.315 110 Y CB 0.016 38.480 38.460 0.007 0.000 1.031 110 Y HN 0.405 nan 8.280 nan 0.000 0.524 111 N N -1.211 117.536 118.700 0.079 0.000 2.188 111 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 111 N C 0.751 176.002 175.510 -0.432 0.000 1.018 111 N CA 1.454 54.385 53.050 -0.197 0.000 0.858 111 N CB -0.342 38.002 38.487 -0.238 0.000 0.989 111 N HN 0.470 nan 8.380 nan 0.000 0.426 112 W N -1.307 119.993 121.300 -0.000 0.000 2.871 112 W HA 0.307 4.967 4.660 -0.000 0.000 0.340 112 W C -0.251 176.023 176.519 -0.409 0.000 1.058 112 W CA -0.414 56.805 57.345 -0.211 0.000 1.633 112 W CB 0.375 29.636 29.460 -0.332 0.000 1.067 112 W HN -0.149 nan 8.180 nan 0.000 0.554 113 Y N -0.419 120.050 120.300 0.282 0.000 2.634 113 Y HA 0.688 5.238 4.550 -0.000 0.000 0.340 113 Y C 0.491 176.540 175.900 0.249 0.000 1.058 113 Y CA -1.302 56.962 58.100 0.273 0.000 1.081 113 Y CB 1.769 40.338 38.460 0.182 0.000 1.295 113 Y HN -0.480 nan 8.280 nan 0.000 0.487 114 S N -0.069 115.941 115.700 0.516 0.000 2.651 114 S HA 0.382 4.852 4.470 -0.000 0.000 0.279 114 S C -1.426 173.303 174.600 0.215 0.000 1.148 114 S CA -1.098 57.292 58.200 0.315 0.000 0.837 114 S CB 1.310 64.526 63.200 0.027 0.000 1.138 114 S HN 0.511 nan 8.310 nan 0.000 0.478 115 N N 0.429 119.205 118.700 0.127 0.000 2.518 115 N HA 0.427 5.167 4.740 -0.000 0.000 0.266 115 N C -1.390 174.031 175.510 -0.149 0.000 1.196 115 N CA 0.319 53.450 53.050 0.136 0.000 0.947 115 N CB 0.166 38.751 38.487 0.165 0.000 1.098 115 N HN 0.497 nan 8.380 nan 0.000 0.450 116 W N 1.495 122.979 121.300 0.308 0.000 3.083 116 W HA 0.601 5.261 4.660 -0.000 0.000 0.333 116 W C -0.640 176.127 176.519 0.413 0.000 1.217 116 W CA -0.732 56.789 57.345 0.293 0.000 1.170 116 W CB 1.072 30.707 29.460 0.292 0.000 1.437 116 W HN 0.383 nan 8.180 nan 0.000 0.557 117 W N 1.597 123.166 121.300 0.448 0.000 3.074 117 W HA 0.694 5.354 4.660 -0.000 0.000 0.332 117 W C -1.892 174.846 176.519 0.365 0.000 1.253 117 W CA -0.908 56.656 57.345 0.364 0.000 1.180 117 W CB 1.560 31.199 29.460 0.298 0.000 1.445 117 W HN 0.419 nan 8.180 nan 0.000 0.573 118 N N 0.056 119.052 118.700 0.494 0.000 2.859 118 N HA 0.604 5.344 4.740 -0.000 0.000 0.250 118 N C -2.258 173.513 175.510 0.434 0.000 1.341 118 N CA -0.377 52.813 53.050 0.233 0.000 0.881 118 N CB 2.553 41.056 38.487 0.027 0.000 1.516 118 N HN 0.356 nan 8.380 nan 0.000 0.503 119 V N 1.479 121.617 119.914 0.374 0.000 2.841 119 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 119 V C -0.427 175.801 176.094 0.223 0.000 1.090 119 V CA -0.678 61.836 62.300 0.357 0.000 0.930 119 V CB 2.211 34.316 31.823 0.470 0.000 1.014 119 V HN 0.732 nan 8.190 nan 0.000 0.425 120 R N 3.288 123.890 120.500 0.171 0.000 2.604 120 R HA 0.579 4.919 4.340 -0.000 0.000 0.261 120 R C -2.171 174.187 176.300 0.096 0.000 1.080 120 R CA -0.664 55.489 56.100 0.090 0.000 0.917 120 R CB 1.830 32.119 30.300 -0.018 0.000 1.252 120 R HN 0.714 nan 8.270 nan 0.000 0.456 121 I N 4.300 124.914 120.570 0.074 0.000 2.321 121 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 121 I C -0.715 175.439 176.117 0.061 0.000 0.998 121 I CA -0.651 60.694 61.300 0.075 0.000 1.227 121 I CB 0.880 38.921 38.000 0.068 0.000 1.368 121 I HN 0.485 nan 8.210 nan 0.000 0.466 122 Y N 5.526 125.825 120.300 -0.002 0.000 2.335 122 Y HA 0.262 4.812 4.550 0.000 0.000 0.323 122 Y C 0.663 176.563 175.900 0.000 0.000 1.224 122 Y CA -0.355 57.756 58.100 0.018 0.000 1.241 122 Y CB 0.918 39.371 38.460 -0.012 0.000 1.235 122 Y HN 0.406 nan 8.280 nan 0.000 0.492 123 K N 2.005 122.528 120.400 0.204 0.000 2.322 123 K HA 0.416 4.736 4.320 -0.000 0.000 0.283 123 K C 0.380 177.040 176.600 0.100 0.000 1.042 123 K CA 0.748 57.125 56.287 0.150 0.000 0.958 123 K CB 0.084 32.680 32.500 0.160 0.000 0.984 123 K HN 0.962 nan 8.250 nan 0.000 0.473 124 G N 2.812 111.638 108.800 0.044 0.000 2.741 124 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.222 124 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.222 124 G C -0.895 174.006 174.900 0.001 0.000 1.364 124 G CA -0.418 44.696 45.100 0.023 0.000 0.866 124 G HN 0.667 nan 8.290 nan 0.000 0.555 125 K N 1.005 121.398 120.400 -0.011 0.000 2.284 125 K HA 0.386 4.706 4.320 -0.000 0.000 0.287 125 K C -0.200 176.368 176.600 -0.053 0.000 1.081 125 K CA -0.452 55.815 56.287 -0.033 0.000 0.910 125 K CB 0.159 32.643 32.500 -0.027 0.000 1.088 125 K HN 0.435 nan 8.250 nan 0.000 0.478 126 R N 4.563 125.008 120.500 -0.091 0.000 2.371 126 R HA 0.255 4.595 4.340 -0.000 0.000 0.312 126 R C -0.434 175.745 176.300 -0.202 0.000 0.980 126 R CA -0.879 55.122 56.100 -0.165 0.000 0.867 126 R CB 1.207 31.344 30.300 -0.272 0.000 1.163 126 R HN 0.575 nan 8.270 nan 0.000 0.492 127 R N 1.168 121.574 120.500 -0.156 0.000 2.590 127 R HA 0.218 4.558 4.340 -0.000 0.000 0.274 127 R C 0.305 176.502 176.300 -0.173 0.000 1.061 127 R CA -0.269 55.749 56.100 -0.137 0.000 1.081 127 R CB 0.197 30.443 30.300 -0.090 0.000 0.984 127 R HN 0.567 nan 8.270 nan 0.000 0.448 128 A N 2.474 125.214 122.820 -0.134 0.000 2.498 128 A HA 0.280 4.600 4.320 -0.000 0.000 0.239 128 A C 0.036 177.552 177.584 -0.112 0.000 1.068 128 A CA -0.000 51.968 52.037 -0.114 0.000 0.766 128 A CB 0.026 19.007 19.000 -0.033 0.000 1.003 128 A HN 0.840 nan 8.150 nan 0.000 0.497 129 D N -0.260 119.988 120.400 -0.254 0.000 2.779 129 D HA 0.216 4.856 4.640 -0.000 0.000 0.331 129 D C 0.483 176.199 176.300 -0.973 0.000 1.331 129 D CA -0.446 53.193 54.000 -0.602 0.000 0.866 129 D CB 0.077 40.663 40.800 -0.356 0.000 1.409 129 D HN 0.238 nan 8.370 nan 0.000 0.486 130 Q N 0.084 119.183 119.800 -1.169 0.000 2.096 130 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 130 Q C 1.998 177.903 176.000 -0.158 0.000 0.982 130 Q CA 2.365 57.786 55.803 -0.636 0.000 0.850 130 Q CB -0.084 28.468 28.738 -0.310 0.000 0.901 130 Q HN 0.514 nan 8.270 nan 0.000 0.422 131 R N -0.631 119.764 120.500 -0.175 0.000 2.073 131 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 131 R C 2.364 178.635 176.300 -0.049 0.000 1.134 131 R CA 1.679 57.731 56.100 -0.079 0.000 0.952 131 R CB -0.346 29.902 30.300 -0.087 0.000 0.850 131 R HN 0.504 nan 8.270 nan 0.000 0.433 132 M N -0.169 119.370 119.600 -0.102 0.000 2.159 132 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 132 M C 1.942 178.259 176.300 0.029 0.000 1.063 132 M CA 1.662 56.922 55.300 -0.067 0.000 1.110 132 M CB -0.273 32.193 32.600 -0.224 0.000 1.374 132 M HN 0.274 nan 8.290 nan 0.000 0.411 133 Y N 1.125 121.387 120.300 -0.063 0.000 2.181 133 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 133 Y C 1.813 177.756 175.900 0.071 0.000 1.146 133 Y CA 2.276 60.376 58.100 -0.001 0.000 1.164 133 Y CB -0.524 37.955 38.460 0.031 0.000 0.982 133 Y HN 0.358 nan 8.280 nan 0.000 0.515 134 E N 0.168 120.253 120.200 -0.192 0.000 2.077 134 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 134 E C 2.062 178.641 176.600 -0.034 0.000 0.989 134 E CA 1.647 57.992 56.400 -0.092 0.000 0.800 134 E CB -0.100 29.644 29.700 0.074 0.000 0.746 134 E HN 0.663 nan 8.360 nan 0.000 0.452 135 E N 0.480 120.666 120.200 -0.023 0.000 2.051 135 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 135 E C 2.155 178.725 176.600 -0.050 0.000 0.991 135 E CA 0.832 57.232 56.400 0.001 0.000 0.799 135 E CB -0.066 29.686 29.700 0.087 0.000 0.748 135 E HN 0.237 nan 8.360 nan 0.000 0.449 136 L N -0.204 120.995 121.223 -0.039 0.000 2.201 136 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 136 L C 2.315 179.092 176.870 -0.156 0.000 1.105 136 L CA 0.836 55.643 54.840 -0.054 0.000 0.775 136 L CB -0.241 41.843 42.059 0.042 0.000 0.913 136 L HN 0.188 nan 8.230 nan 0.000 0.440 137 Y N -0.808 119.230 120.300 -0.437 0.000 2.239 137 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 137 Y C 2.271 177.792 175.900 -0.631 0.000 1.126 137 Y CA 1.093 58.807 58.100 -0.643 0.000 1.128 137 Y CB -0.296 37.544 38.460 -1.034 0.000 1.066 137 Y HN -0.052 nan 8.280 nan 0.000 0.516 138 Y N 0.109 120.175 120.300 -0.391 0.000 2.365 138 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 138 Y C 2.114 177.833 175.900 -0.303 0.000 1.119 138 Y CA 1.247 59.118 58.100 -0.382 0.000 1.203 138 Y CB -0.298 38.040 38.460 -0.203 0.000 1.026 138 Y HN 0.183 nan 8.280 nan 0.000 0.549 139 N N -0.772 117.873 118.700 -0.092 0.000 2.436 139 N HA 0.026 4.766 4.740 -0.000 0.000 0.178 139 N C 0.787 176.204 175.510 -0.156 0.000 1.026 139 N CA 0.635 53.621 53.050 -0.106 0.000 0.880 139 N CB 0.100 38.548 38.487 -0.065 0.000 1.061 139 N HN 0.136 nan 8.380 nan 0.000 0.434 140 L N 2.142 123.256 121.223 -0.181 0.000 2.805 140 L HA 0.233 4.573 4.340 -0.000 0.000 0.237 140 L C -0.000 176.701 176.870 -0.282 0.000 1.252 140 L CA 0.005 54.725 54.840 -0.200 0.000 1.064 140 L CB -1.505 40.457 42.059 -0.162 0.000 1.361 140 L HN -0.055 nan 8.230 nan 0.000 0.474 141 S N 0.891 116.395 115.700 -0.326 0.000 3.386 141 S HA -0.097 4.373 4.470 -0.000 0.000 0.403 141 S C -1.983 172.290 174.600 -0.545 0.000 0.893 141 S CA -0.268 57.693 58.200 -0.398 0.000 1.336 141 S CB -1.230 61.762 63.200 -0.347 0.000 0.925 141 S HN 0.376 nan 8.310 nan 0.000 0.589 142 P HA 0.403 nan 4.420 nan 0.000 0.274 142 P C -0.124 176.911 177.300 -0.441 0.000 1.246 142 P CA -0.425 62.413 63.100 -0.436 0.000 0.795 142 P CB 0.424 32.016 31.700 -0.180 0.000 1.006 143 F N -0.037 119.625 119.950 -0.479 0.000 2.379 143 F HA 0.377 4.904 4.527 -0.000 0.000 0.332 143 F C 1.687 177.232 175.800 -0.424 0.000 1.096 143 F CA -0.445 57.131 58.000 -0.707 0.000 1.105 143 F CB 0.569 38.669 39.000 -1.499 0.000 1.189 143 F HN 0.051 nan 8.300 nan 0.000 0.515 144 R N 0.686 121.029 120.500 -0.262 0.000 2.539 144 R HA 0.275 4.615 4.340 -0.000 0.000 0.275 144 R C 0.210 176.441 176.300 -0.115 0.000 1.077 144 R CA -0.275 55.504 56.100 -0.535 0.000 1.097 144 R CB 1.052 31.002 30.300 -0.582 0.000 1.018 144 R HN 0.897 nan 8.270 nan 0.000 0.483 145 G N 2.552 111.278 108.800 -0.124 0.000 2.741 145 G HA2 0.016 3.976 3.960 -0.000 0.000 0.301 145 G HA3 0.016 3.976 3.960 -0.000 0.000 0.301 145 G C 0.055 174.889 174.900 -0.110 0.000 0.834 145 G CA -0.328 44.770 45.100 -0.004 0.000 1.683 145 G HN 0.631 nan 8.290 nan 0.000 0.506 146 D N 0.772 121.120 120.400 -0.087 0.000 2.571 146 D HA 0.020 4.660 4.640 -0.000 0.000 0.239 146 D C 0.743 176.967 176.300 -0.127 0.000 1.267 146 D CA -0.961 52.992 54.000 -0.079 0.000 0.823 146 D CB -0.292 40.514 40.800 0.010 0.000 1.056 146 D HN 0.227 nan 8.370 nan 0.000 0.494 147 N N -0.207 118.290 118.700 -0.338 0.000 2.741 147 N HA -0.099 4.641 4.740 -0.000 0.000 0.250 147 N C 0.114 175.509 175.510 -0.191 0.000 1.115 147 N CA 1.367 54.172 53.050 -0.408 0.000 0.724 147 N CB -1.241 37.216 38.487 -0.049 0.000 1.090 147 N HN 0.576 nan 8.380 nan 0.000 0.558 148 G N -1.219 107.410 108.800 -0.284 0.000 2.571 148 G HA2 0.530 4.490 3.960 -0.000 0.000 0.304 148 G HA3 0.530 4.490 3.960 -0.000 0.000 0.304 148 G C -0.790 173.997 174.900 -0.190 0.000 1.314 148 G CA -0.690 44.354 45.100 -0.093 0.000 0.975 148 G HN 0.152 nan 8.290 nan 0.000 0.485 149 W N 0.563 121.850 121.300 -0.022 0.000 2.251 149 W HA 0.513 5.174 4.660 0.001 0.000 0.329 149 W C 0.412 176.740 176.519 -0.317 0.000 1.234 149 W CA 0.253 57.611 57.345 0.021 0.000 1.228 149 W CB 0.879 30.387 29.460 0.081 0.000 1.135 149 W HN 0.298 nan 8.180 nan 0.000 0.576 150 H N 1.135 120.377 119.070 0.288 0.000 2.771 150 H HA 0.342 4.898 4.556 -0.000 0.000 0.361 150 H C -0.832 174.495 175.328 -0.002 0.000 1.108 150 H CA -0.684 55.356 56.048 -0.013 0.000 1.201 150 H CB 1.914 31.318 29.762 -0.597 0.000 1.681 150 H HN 0.124 nan 8.280 nan 0.000 0.534 151 T N 3.087 117.741 114.554 0.167 0.000 2.823 151 T HA 0.490 4.840 4.350 -0.000 0.000 0.279 151 T C 0.049 174.891 174.700 0.237 0.000 0.998 151 T CA -0.773 61.444 62.100 0.195 0.000 0.994 151 T CB 1.725 70.694 68.868 0.168 0.000 0.960 151 T HN 0.441 nan 8.240 nan 0.000 0.448 152 R N 2.534 123.194 120.500 0.266 0.000 2.522 152 R HA 0.272 4.612 4.340 -0.000 0.000 0.283 152 R C -1.145 175.287 176.300 0.219 0.000 1.074 152 R CA -0.713 55.558 56.100 0.285 0.000 0.925 152 R CB 0.913 31.469 30.300 0.427 0.000 1.205 152 R HN 0.531 nan 8.270 nan 0.000 0.436 153 N N 4.237 123.034 118.700 0.162 0.000 2.492 153 N HA 0.090 4.830 4.740 -0.000 0.000 0.262 153 N C 0.599 176.187 175.510 0.129 0.000 1.202 153 N CA 0.196 53.325 53.050 0.131 0.000 0.926 153 N CB 1.032 39.573 38.487 0.090 0.000 1.078 153 N HN 0.579 nan 8.380 nan 0.000 0.454 154 L N 0.786 122.095 121.223 0.144 0.000 2.638 154 L HA 0.272 4.612 4.340 -0.000 0.000 0.232 154 L C 1.257 178.213 176.870 0.143 0.000 1.099 154 L CA -0.025 54.909 54.840 0.157 0.000 0.883 154 L CB -0.217 41.967 42.059 0.208 0.000 1.136 154 L HN 0.754 nan 8.230 nan 0.000 0.492 155 G N -0.986 107.860 108.800 0.077 0.000 2.660 155 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.247 155 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.247 155 G C -0.151 174.777 174.900 0.047 0.000 1.328 155 G CA -0.339 44.714 45.100 -0.079 0.000 0.884 155 G HN 0.167 nan 8.290 nan 0.000 0.531 156 Y N -1.302 119.024 120.300 0.043 0.000 4.236 156 Y HA -0.114 4.436 4.550 -0.000 0.000 0.220 156 Y C 2.356 178.294 175.900 0.062 0.000 1.115 156 Y CA 2.310 60.441 58.100 0.052 0.000 1.811 156 Y CB -1.621 36.874 38.460 0.059 0.000 1.581 156 Y HN 2.713 nan 8.280 nan 0.000 0.643 157 G N -0.590 108.287 108.800 0.128 0.000 2.160 157 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 157 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 157 G C -0.176 174.808 174.900 0.140 0.000 1.008 157 G CA 0.379 45.546 45.100 0.113 0.000 0.724 157 G HN 0.512 nan 8.290 nan 0.000 0.514 158 L N -1.049 120.277 121.223 0.172 0.000 2.309 158 L HA 0.842 5.182 4.340 -0.000 0.000 0.261 158 L C 0.231 177.207 176.870 0.177 0.000 1.021 158 L CA -1.192 53.760 54.840 0.187 0.000 0.823 158 L CB 2.340 44.538 42.059 0.232 0.000 1.366 158 L HN 0.355 nan 8.230 nan 0.000 0.423 159 K N -0.446 120.066 120.400 0.186 0.000 2.509 159 K HA 0.755 5.075 4.320 -0.000 0.000 0.266 159 K C -1.208 175.531 176.600 0.232 0.000 0.987 159 K CA -0.709 55.692 56.287 0.191 0.000 0.868 159 K CB 2.176 34.771 32.500 0.159 0.000 1.421 159 K HN 0.447 nan 8.250 nan 0.000 0.444 160 S N 0.871 116.728 115.700 0.262 0.000 2.521 160 S HA 0.524 4.994 4.470 -0.000 0.000 0.295 160 S C -1.135 173.669 174.600 0.340 0.000 1.098 160 S CA -0.861 57.530 58.200 0.318 0.000 0.999 160 S CB 1.234 64.650 63.200 0.362 0.000 1.034 160 S HN 0.654 nan 8.310 nan 0.000 0.483 161 R N 1.992 122.724 120.500 0.387 0.000 2.439 161 R HA 0.661 5.001 4.340 -0.000 0.000 0.310 161 R C -0.114 176.556 176.300 0.616 0.000 0.955 161 R CA -0.446 55.936 56.100 0.471 0.000 0.853 161 R CB 1.868 32.391 30.300 0.372 0.000 1.171 161 R HN 0.832 nan 8.270 nan 0.000 0.449 162 G N 1.857 110.963 108.800 0.512 0.000 2.642 162 G HA2 0.635 4.595 3.960 -0.000 0.000 0.293 162 G HA3 0.635 4.595 3.960 -0.000 0.000 0.293 162 G C -2.014 172.589 174.900 -0.496 0.000 1.341 162 G CA -0.403 44.599 45.100 -0.163 0.000 0.916 162 G HN 0.405 nan 8.290 nan 0.000 0.474 163 F N 0.737 119.954 119.950 -1.221 0.000 2.581 163 F HA 0.823 5.350 4.527 -0.000 0.000 0.311 163 F C -0.827 174.509 175.800 -0.773 0.000 1.113 163 F CA -1.218 56.124 58.000 -1.097 0.000 0.935 163 F CB 2.366 40.226 39.000 -1.900 0.000 1.232 163 F HN 0.566 nan 8.300 nan 0.000 0.445 164 M N 6.096 125.119 119.600 -0.961 0.000 2.433 164 M HA 0.352 4.832 4.480 -0.000 0.000 0.290 164 M C -1.517 174.399 176.300 -0.640 0.000 1.173 164 M CA -0.665 54.303 55.300 -0.554 0.000 0.905 164 M CB 1.687 34.110 32.600 -0.295 0.000 1.692 164 M HN 0.814 nan 8.290 nan 0.000 0.462 165 N N 1.580 120.134 118.700 -0.244 0.000 2.431 165 N HA 0.292 5.032 4.740 -0.000 0.000 0.289 165 N C 0.155 175.623 175.510 -0.070 0.000 1.277 165 N CA -0.024 52.952 53.050 -0.124 0.000 0.972 165 N CB 0.370 38.961 38.487 0.173 0.000 1.143 165 N HN 0.640 nan 8.380 nan 0.000 0.578 166 S N -3.023 112.648 115.700 -0.049 0.000 2.539 166 S HA 0.129 4.599 4.470 -0.000 0.000 0.221 166 S C 0.616 175.149 174.600 -0.113 0.000 0.987 166 S CA -0.263 57.898 58.200 -0.064 0.000 0.929 166 S CB -0.632 62.507 63.200 -0.101 0.000 0.832 166 S HN 0.768 nan 8.310 nan 0.000 0.492 167 S N 0.334 115.987 115.700 -0.079 0.000 2.669 167 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 167 S C 1.441 176.051 174.600 0.016 0.000 1.225 167 S CA 0.021 58.127 58.200 -0.157 0.000 0.991 167 S CB 0.808 63.944 63.200 -0.106 0.000 0.987 167 S HN 0.323 nan 8.310 nan 0.000 0.552 168 G N -0.320 108.474 108.800 -0.010 0.000 2.509 168 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.218 168 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.218 168 G C 0.483 175.510 174.900 0.213 0.000 1.124 168 G CA 0.332 45.565 45.100 0.222 0.000 0.776 168 G HN 0.890 nan 8.290 nan 0.000 0.547 169 H N 0.562 119.676 119.070 0.074 0.000 2.702 169 H HA 0.548 5.104 4.556 -0.000 0.000 0.252 169 H C 0.256 175.597 175.328 0.021 0.000 1.493 169 H CA -0.803 55.265 56.048 0.034 0.000 1.273 169 H CB 0.785 30.554 29.762 0.012 0.000 1.537 169 H HN 0.268 nan 8.280 nan 0.000 0.547 170 A N 3.563 126.471 122.820 0.147 0.000 2.316 170 A HA 0.530 4.850 4.320 -0.000 0.000 0.284 170 A C -0.123 177.462 177.584 0.000 0.000 1.115 170 A CA -0.392 51.696 52.037 0.085 0.000 0.812 170 A CB 0.501 19.573 19.000 0.120 0.000 1.064 170 A HN 0.643 nan 8.150 nan 0.000 0.489 171 I N 1.849 122.412 120.570 -0.012 0.000 2.499 171 I HA 0.334 4.503 4.170 -0.000 0.000 0.288 171 I C -1.253 174.844 176.117 -0.034 0.000 1.048 171 I CA -0.568 60.683 61.300 -0.082 0.000 1.062 171 I CB 1.956 39.825 38.000 -0.218 0.000 1.238 171 I HN 0.551 nan 8.210 nan 0.000 0.426 172 L N 7.996 129.164 121.223 -0.091 0.000 2.372 172 L HA 0.537 4.877 4.340 -0.000 0.000 0.274 172 L C -0.722 176.038 176.870 -0.184 0.000 0.988 172 L CA 0.018 54.749 54.840 -0.182 0.000 0.833 172 L CB 1.461 43.433 42.059 -0.146 0.000 1.236 172 L HN 0.670 nan 8.230 nan 0.000 0.410 173 E N 5.311 125.369 120.200 -0.238 0.000 2.234 173 E HA 0.724 5.073 4.350 -0.000 0.000 0.266 173 E C -1.479 174.973 176.600 -0.247 0.000 0.877 173 E CA -0.784 55.504 56.400 -0.187 0.000 0.758 173 E CB 2.222 31.881 29.700 -0.068 0.000 1.170 173 E HN 0.603 nan 8.360 nan 0.000 0.415 174 I N 2.430 122.910 120.570 -0.151 0.000 2.647 174 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 174 I C -0.659 175.454 176.117 -0.006 0.000 1.078 174 I CA -0.928 60.369 61.300 -0.005 0.000 1.048 174 I CB 2.194 40.211 38.000 0.030 0.000 1.239 174 I HN 0.555 nan 8.210 nan 0.000 0.421 175 H N 5.044 124.273 119.070 0.265 0.000 2.589 175 H HA 0.418 4.974 4.556 0.000 0.000 0.335 175 H C -1.084 174.380 175.328 0.227 0.000 1.019 175 H CA -0.635 55.536 56.048 0.205 0.000 1.213 175 H CB 2.441 32.293 29.762 0.150 0.000 1.472 175 H HN 0.171 nan 8.280 nan 0.000 0.508 176 V N 4.016 124.140 119.914 0.350 0.000 2.350 176 V HA 0.244 4.364 4.120 -0.000 0.000 0.276 176 V C 0.332 176.597 176.094 0.286 0.000 1.028 176 V CA -0.289 62.225 62.300 0.358 0.000 0.860 176 V CB 0.971 33.102 31.823 0.514 0.000 0.990 176 V HN 0.883 nan 8.190 nan 0.000 0.453 177 S N 3.796 119.639 115.700 0.238 0.000 2.732 177 S HA 0.597 5.067 4.470 -0.000 0.000 0.293 177 S C -0.585 174.117 174.600 0.170 0.000 1.159 177 S CA -1.028 57.283 58.200 0.186 0.000 0.847 177 S CB 1.697 64.976 63.200 0.132 0.000 1.169 177 S HN 0.603 nan 8.310 nan 0.000 0.501 178 K N 0.670 121.155 120.400 0.140 0.000 2.448 178 K HA 0.433 4.753 4.320 -0.000 0.000 0.278 178 K C 0.580 177.240 176.600 0.100 0.000 1.009 178 K CA -0.115 56.241 56.287 0.116 0.000 0.995 178 K CB 0.304 32.858 32.500 0.090 0.000 0.917 178 K HN 0.772 nan 8.250 nan 0.000 0.481 179 A N 0.000 122.879 122.820 0.098 0.000 2.254 179 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 179 A CA 0.000 52.088 52.037 0.085 0.000 0.836 179 A CB 0.000 19.049 19.000 0.082 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486