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 3hxj_1_D DATA FIRST_RESID 11 DATA SEQUENCE IKWEFLIGNS IDSSPILAKN GTIYLXXSNK NLYAINTDGS VKWFFKSGEI DATA SEQUENCE IECRPSIGKD GTIYFGSDKV YAINPDGTEK WRFXXXXXXX SDFTIFEDIL DATA SEQUENCE YVTSXDGHLY AINTDGTEKW RFKTKKAIYA TPIVSEDGTI YVGSNDNYLY DATA SEQUENCE AINPDGTEKW RFKTNDAITS AASIGKDGTI YFGSDKVYAI NPDGTEKWNF DATA SEQUENCE YAGYWTVTRP AISEDGTIYV TSLDGHLYAI NPDGTEKWRF KTGKRIESSP DATA SEQUENCE VIGNTDTIYF GSYDGHLYAI NPDGTEKWNF ETGSWIIATP VIDENGTIYF DATA SEQUENCE GTRNGKFYAL FN 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.036 176.117 -0.135 0.000 1.063 11 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 11 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 12 K N 3.461 123.742 120.400 -0.198 0.000 2.172 12 K HA 0.388 4.708 4.320 -0.000 0.000 0.276 12 K C -0.616 175.770 176.600 -0.356 0.000 1.013 12 K CA -0.021 55.998 56.287 -0.446 0.000 0.913 12 K CB 0.755 32.908 32.500 -0.578 0.000 1.055 12 K HN 0.602 nan 8.250 nan 0.000 0.461 13 W N 0.783 121.973 121.300 -0.184 0.000 4.551 13 W HA -0.281 4.379 4.660 -0.000 0.000 0.343 13 W C 0.779 176.967 176.519 -0.550 0.000 1.269 13 W CA 0.541 57.556 57.345 -0.550 0.000 0.799 13 W CB -1.582 27.639 29.460 -0.399 0.000 2.352 13 W HN 0.780 nan 8.180 nan 0.000 1.462 14 E N 1.098 121.219 120.200 -0.132 0.000 2.209 14 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 14 E C 1.803 178.397 176.600 -0.011 0.000 0.993 14 E CA 1.831 58.208 56.400 -0.039 0.000 0.819 14 E CB -0.322 29.394 29.700 0.027 0.000 0.745 14 E HN 0.538 nan 8.360 nan 0.000 0.477 15 F N -1.275 118.732 119.950 0.094 0.000 2.615 15 F HA 0.150 4.677 4.527 -0.000 0.000 0.297 15 F C 1.692 177.541 175.800 0.082 0.000 1.124 15 F CA 0.158 58.204 58.000 0.077 0.000 1.451 15 F CB -0.135 38.910 39.000 0.075 0.000 1.103 15 F HN -0.025 nan 8.300 nan 0.000 0.569 16 L N -0.190 120.748 121.223 -0.474 0.000 2.519 16 L HA 0.319 4.659 4.340 -0.000 0.000 0.194 16 L C 0.289 177.071 176.870 -0.148 0.000 1.072 16 L CA 0.132 54.823 54.840 -0.248 0.000 0.845 16 L CB 0.492 42.311 42.059 -0.400 0.000 1.138 16 L HN -0.117 nan 8.230 nan 0.000 0.487 17 I N 0.556 121.033 120.570 -0.155 0.000 2.392 17 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 17 I C 0.676 176.769 176.117 -0.041 0.000 0.985 17 I CA -0.420 60.834 61.300 -0.077 0.000 1.221 17 I CB 0.797 38.763 38.000 -0.057 0.000 1.366 17 I HN -0.013 nan 8.210 nan 0.000 0.467 18 G N 5.493 114.277 108.800 -0.026 0.000 2.527 18 G HA2 0.362 4.322 3.960 -0.000 0.000 0.248 18 G HA3 0.362 4.322 3.960 -0.000 0.000 0.248 18 G C -0.245 174.651 174.900 -0.008 0.000 1.231 18 G CA -0.469 44.624 45.100 -0.011 0.000 0.838 18 G HN 0.815 nan 8.290 nan 0.000 0.570 19 N N -0.556 118.143 118.700 -0.002 0.000 2.235 19 N HA 0.386 5.126 4.740 -0.000 0.000 0.293 19 N C -1.249 174.264 175.510 0.004 0.000 1.083 19 N CA -0.716 52.333 53.050 -0.001 0.000 0.801 19 N CB 2.099 40.584 38.487 -0.004 0.000 1.559 19 N HN 0.236 nan 8.380 nan 0.000 0.472 20 S N 1.415 117.119 115.700 0.006 0.000 2.475 20 S HA 0.436 4.905 4.470 -0.000 0.000 0.298 20 S C 0.622 175.233 174.600 0.019 0.000 1.119 20 S CA -0.991 57.219 58.200 0.016 0.000 1.085 20 S CB 0.803 64.016 63.200 0.023 0.000 1.028 20 S HN 0.581 nan 8.310 nan 0.000 0.489 21 I N -0.185 120.401 120.570 0.026 0.000 2.575 21 I HA 0.345 4.515 4.170 -0.000 0.000 0.285 21 I C -0.449 175.694 176.117 0.043 0.000 1.085 21 I CA -0.401 60.917 61.300 0.030 0.000 1.403 21 I CB -0.172 37.848 38.000 0.033 0.000 1.409 21 I HN 0.378 nan 8.210 nan 0.000 0.557 22 D N 4.476 124.903 120.400 0.045 0.000 2.451 22 D HA -0.017 4.622 4.640 -0.000 0.000 0.254 22 D C 0.362 176.701 176.300 0.065 0.000 1.204 22 D CA 0.499 54.533 54.000 0.056 0.000 0.896 22 D CB 0.438 41.271 40.800 0.054 0.000 1.136 22 D HN 0.608 nan 8.370 nan 0.000 0.499 23 S N 1.937 117.678 115.700 0.069 0.000 2.498 23 S HA 0.243 4.713 4.470 -0.000 0.000 0.281 23 S C -0.271 174.358 174.600 0.048 0.000 1.265 23 S CA -0.351 57.887 58.200 0.064 0.000 1.071 23 S CB 0.060 63.301 63.200 0.069 0.000 0.894 23 S HN 0.278 nan 8.310 nan 0.000 0.491 24 S N 5.787 121.517 115.700 0.050 0.000 2.526 24 S HA 0.544 5.014 4.470 -0.000 0.000 0.293 24 S C -2.645 171.966 174.600 0.018 0.000 1.092 24 S CA -1.023 57.193 58.200 0.026 0.000 0.980 24 S CB 1.591 64.820 63.200 0.047 0.000 1.048 24 S HN 0.590 nan 8.310 nan 0.000 0.483 25 P HA 0.172 nan 4.420 nan 0.000 0.265 25 P C -0.736 176.579 177.300 0.024 0.000 1.187 25 P CA -0.211 62.899 63.100 0.016 0.000 0.766 25 P CB 0.183 31.873 31.700 -0.017 0.000 0.820 26 I N 0.146 120.763 120.570 0.079 0.000 2.608 26 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 26 I C -0.924 175.265 176.117 0.119 0.000 1.049 26 I CA -1.511 59.831 61.300 0.071 0.000 1.063 26 I CB 1.203 39.248 38.000 0.075 0.000 1.248 26 I HN 0.030 nan 8.210 nan 0.000 0.424 27 L N 4.816 126.089 121.223 0.085 0.000 2.410 27 L HA 0.521 4.860 4.340 -0.000 0.000 0.273 27 L C 0.879 177.835 176.870 0.143 0.000 1.144 27 L CA 0.531 55.439 54.840 0.113 0.000 0.863 27 L CB 0.689 42.796 42.059 0.080 0.000 1.140 27 L HN 0.856 nan 8.230 nan 0.000 0.463 28 A N 3.827 126.773 122.820 0.210 0.000 2.293 28 A HA 0.411 4.731 4.320 -0.000 0.000 0.302 28 A C 1.088 178.769 177.584 0.162 0.000 1.119 28 A CA -0.524 51.643 52.037 0.217 0.000 0.823 28 A CB 0.476 19.738 19.000 0.436 0.000 1.097 28 A HN 0.843 nan 8.150 nan 0.000 0.491 29 K N 0.805 121.282 120.400 0.130 0.000 2.147 29 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 29 K C 1.040 177.722 176.600 0.137 0.000 1.049 29 K CA 1.581 57.938 56.287 0.117 0.000 0.936 29 K CB -0.096 32.461 32.500 0.095 0.000 0.722 29 K HN 0.844 nan 8.250 nan 0.000 0.446 30 N N 0.213 119.005 118.700 0.153 0.000 2.501 30 N HA -0.046 4.694 4.740 -0.000 0.000 0.195 30 N C 0.904 176.495 175.510 0.135 0.000 1.213 30 N CA 1.120 54.256 53.050 0.144 0.000 0.864 30 N CB 0.237 38.815 38.487 0.152 0.000 0.999 30 N HN 0.290 nan 8.380 nan 0.000 0.454 31 G N -1.395 107.490 108.800 0.142 0.000 2.176 31 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 31 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 31 G C 0.140 175.114 174.900 0.122 0.000 0.979 31 G CA 0.631 45.809 45.100 0.130 0.000 0.641 31 G HN 0.528 nan 8.290 nan 0.000 0.530 32 T N 0.631 115.264 114.554 0.132 0.000 2.881 32 T HA 0.683 5.033 4.350 -0.000 0.000 0.278 32 T C 0.396 175.166 174.700 0.117 0.000 0.982 32 T CA -0.095 62.058 62.100 0.089 0.000 0.989 32 T CB 1.775 70.664 68.868 0.034 0.000 1.058 32 T HN 0.302 nan 8.240 nan 0.000 0.529 33 I N 1.555 122.155 120.570 0.050 0.000 2.418 33 I HA 0.316 4.485 4.170 -0.000 0.000 0.287 33 I C -1.049 175.097 176.117 0.048 0.000 1.008 33 I CA -0.863 60.493 61.300 0.094 0.000 1.104 33 I CB 1.118 39.156 38.000 0.063 0.000 1.264 33 I HN 0.544 nan 8.210 nan 0.000 0.438 34 Y N 5.591 125.932 120.300 0.068 0.000 2.304 34 Y HA 0.296 4.846 4.550 -0.000 0.000 0.328 34 Y C 0.636 176.577 175.900 0.069 0.000 1.123 34 Y CA -0.139 58.011 58.100 0.082 0.000 1.218 34 Y CB 1.005 39.512 38.460 0.079 0.000 1.207 34 Y HN 0.453 nan 8.280 nan 0.000 0.495 39 N N 0.407 119.105 118.700 -0.002 0.000 2.204 39 N HA 0.072 4.812 4.740 -0.000 0.000 0.219 39 N C 1.011 176.416 175.510 -0.175 0.000 1.151 39 N CA 0.046 53.043 53.050 -0.087 0.000 0.867 39 N CB -0.086 38.244 38.487 -0.263 0.000 1.043 39 N HN 0.832 nan 8.380 nan 0.000 0.516 40 K N 0.756 121.131 120.400 -0.041 0.000 2.281 40 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 40 K C 0.586 177.306 176.600 0.199 0.000 1.046 40 K CA 1.300 57.623 56.287 0.059 0.000 0.938 40 K CB -0.367 32.183 32.500 0.084 0.000 0.737 40 K HN 0.182 nan 8.250 nan 0.000 0.458 41 N N -0.227 118.557 118.700 0.139 0.000 2.280 41 N HA 0.091 4.831 4.740 -0.000 0.000 0.192 41 N C 0.715 176.283 175.510 0.096 0.000 1.109 41 N CA -0.296 52.844 53.050 0.150 0.000 0.855 41 N CB 0.412 38.929 38.487 0.050 0.000 0.974 41 N HN 0.051 nan 8.380 nan 0.000 0.482 42 L N -0.463 120.803 121.223 0.072 0.000 2.515 42 L HA 0.263 4.603 4.340 -0.000 0.000 0.202 42 L C -0.030 176.792 176.870 -0.080 0.000 1.056 42 L CA 0.995 55.979 54.840 0.240 0.000 0.847 42 L CB -0.405 41.985 42.059 0.551 0.000 1.131 42 L HN 0.116 nan 8.230 nan 0.000 0.484 43 Y N -2.485 117.325 120.300 -0.817 0.000 2.818 43 Y HA 0.721 5.271 4.550 -0.000 0.000 0.341 43 Y C -1.307 173.975 175.900 -1.031 0.000 1.283 43 Y CA -1.607 55.628 58.100 -1.442 0.000 1.075 43 Y CB 0.815 38.559 38.460 -1.193 0.000 1.370 43 Y HN -0.117 nan 8.280 nan 0.000 0.448 44 A N 1.267 123.719 122.820 -0.614 0.000 2.435 44 A HA 0.737 5.057 4.320 -0.000 0.000 0.304 44 A C -1.908 175.653 177.584 -0.039 0.000 1.064 44 A CA -0.789 51.139 52.037 -0.180 0.000 0.727 44 A CB 1.545 20.633 19.000 0.146 0.000 1.284 44 A HN 1.084 nan 8.150 nan 0.000 0.415 45 I N 2.445 123.036 120.570 0.035 0.000 2.307 45 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 45 I C -0.534 175.613 176.117 0.050 0.000 1.021 45 I CA -0.709 60.642 61.300 0.085 0.000 1.224 45 I CB 0.530 38.654 38.000 0.207 0.000 1.376 45 I HN 0.650 nan 8.210 nan 0.000 0.470 46 N N 4.575 123.285 118.700 0.016 0.000 2.340 46 N HA -0.010 4.730 4.740 -0.000 0.000 0.236 46 N C 1.405 176.939 175.510 0.039 0.000 1.296 46 N CA 0.617 53.679 53.050 0.021 0.000 0.896 46 N CB 0.794 39.281 38.487 -0.000 0.000 1.127 46 N HN 0.700 nan 8.380 nan 0.000 0.442 47 T N -2.036 112.538 114.554 0.033 0.000 2.759 47 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 47 T C 0.988 175.712 174.700 0.039 0.000 1.042 47 T CA 1.516 63.637 62.100 0.036 0.000 1.140 47 T CB -0.283 68.601 68.868 0.028 0.000 0.864 47 T HN 0.629 nan 8.240 nan 0.000 0.455 48 D N 1.290 121.710 120.400 0.034 0.000 2.371 48 D HA 0.185 4.824 4.640 -0.000 0.000 0.221 48 D C 1.734 178.066 176.300 0.053 0.000 0.986 48 D CA 0.880 54.901 54.000 0.036 0.000 0.899 48 D CB -0.797 40.018 40.800 0.026 0.000 0.902 48 D HN 0.708 nan 8.370 nan 0.000 0.530 49 G N -0.506 108.335 108.800 0.068 0.000 2.232 49 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 49 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 49 G C 0.403 175.384 174.900 0.135 0.000 0.996 49 G CA 0.287 45.457 45.100 0.117 0.000 0.626 49 G HN 0.616 nan 8.290 nan 0.000 0.509 50 S N -0.474 115.253 115.700 0.045 0.000 2.569 50 S HA 0.455 4.925 4.470 -0.000 0.000 0.274 50 S C 0.539 175.012 174.600 -0.211 0.000 1.353 50 S CA 0.541 58.713 58.200 -0.046 0.000 1.023 50 S CB 1.303 64.476 63.200 -0.045 0.000 0.876 50 S HN 1.496 nan 8.310 nan 0.000 0.540 51 V N 3.888 123.501 119.914 -0.501 0.000 2.483 51 V HA 0.621 4.740 4.120 -0.000 0.000 0.295 51 V C -0.517 175.176 176.094 -0.668 0.000 1.035 51 V CA -0.652 61.127 62.300 -0.868 0.000 0.896 51 V CB 1.564 32.269 31.823 -1.863 0.000 0.986 51 V HN 0.926 nan 8.190 nan 0.000 0.447 52 K N 6.253 126.322 120.400 -0.552 0.000 2.507 52 K HA 0.374 4.694 4.320 -0.000 0.000 0.253 52 K C -1.447 174.920 176.600 -0.389 0.000 0.969 52 K CA -0.555 55.541 56.287 -0.318 0.000 0.908 52 K CB 0.838 33.312 32.500 -0.044 0.000 1.127 52 K HN 0.739 nan 8.250 nan 0.000 0.437 53 W N 4.189 125.405 121.300 -0.140 0.000 2.238 53 W HA 0.209 4.869 4.660 -0.000 0.000 0.321 53 W C 0.039 176.704 176.519 0.244 0.000 1.293 53 W CA -0.585 56.748 57.345 -0.019 0.000 1.204 53 W CB 0.441 29.893 29.460 -0.013 0.000 1.167 53 W HN 0.502 nan 8.180 nan 0.000 0.553 54 F N 3.949 124.102 119.950 0.338 0.000 2.833 54 F HA 0.263 4.790 4.527 -0.000 0.000 0.327 54 F C -0.356 175.225 175.800 -0.364 0.000 1.184 54 F CA -0.523 57.458 58.000 -0.032 0.000 1.328 54 F CB -0.562 38.351 39.000 -0.145 0.000 1.440 54 F HN 0.086 nan 8.300 nan 0.000 0.569 55 F N -0.314 119.805 119.950 0.282 0.000 2.613 55 F HA 0.354 4.881 4.527 -0.000 0.000 0.314 55 F C 0.175 176.031 175.800 0.093 0.000 1.075 55 F CA -1.522 56.563 58.000 0.142 0.000 0.945 55 F CB 0.997 40.033 39.000 0.059 0.000 1.310 55 F HN -0.273 nan 8.300 nan 0.000 0.467 56 K N 0.889 121.430 120.400 0.235 0.000 2.469 56 K HA 0.027 4.346 4.320 -0.000 0.000 0.274 56 K C 1.259 177.924 176.600 0.109 0.000 0.983 56 K CA 0.856 57.224 56.287 0.134 0.000 0.974 56 K CB 1.212 33.772 32.500 0.100 0.000 0.913 56 K HN 0.897 nan 8.250 nan 0.000 0.493 57 S N 2.816 118.559 115.700 0.072 0.000 2.365 57 S HA -0.175 4.294 4.470 -0.000 0.000 0.225 57 S C 1.924 176.529 174.600 0.008 0.000 1.039 57 S CA 1.595 59.820 58.200 0.041 0.000 1.033 57 S CB -0.707 62.511 63.200 0.031 0.000 0.887 57 S HN 0.766 nan 8.310 nan 0.000 0.447 58 G N 1.026 109.831 108.800 0.009 0.000 2.498 58 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.219 58 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.219 58 G C 1.252 176.126 174.900 -0.044 0.000 1.119 58 G CA 0.640 45.731 45.100 -0.014 0.000 0.766 58 G HN 0.712 nan 8.290 nan 0.000 0.552 59 E N -0.604 119.573 120.200 -0.038 0.000 2.489 59 E HA 0.189 4.539 4.350 -0.000 0.000 0.193 59 E C 0.017 176.472 176.600 -0.241 0.000 1.057 59 E CA -0.127 56.209 56.400 -0.105 0.000 0.866 59 E CB 0.314 30.000 29.700 -0.023 0.000 0.916 59 E HN 0.417 nan 8.360 nan 0.000 0.500 60 I N 1.645 122.098 120.570 -0.196 0.000 2.406 60 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 60 I C -0.472 175.532 176.117 -0.189 0.000 0.999 60 I CA -0.552 60.578 61.300 -0.283 0.000 1.124 60 I CB 1.735 39.595 38.000 -0.235 0.000 1.289 60 I HN -0.139 nan 8.210 nan 0.000 0.441 61 I N 5.486 125.924 120.570 -0.220 0.000 2.468 61 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 61 I C -0.050 175.994 176.117 -0.122 0.000 1.038 61 I CA -0.503 60.714 61.300 -0.139 0.000 1.083 61 I CB 1.956 39.869 38.000 -0.144 0.000 1.223 61 I HN 0.650 nan 8.210 nan 0.000 0.443 62 E N 5.339 125.512 120.200 -0.045 0.000 2.376 62 E HA 0.146 4.496 4.350 -0.000 0.000 0.266 62 E C -0.949 175.478 176.600 -0.289 0.000 1.009 62 E CA -0.284 56.031 56.400 -0.141 0.000 0.902 62 E CB 0.782 30.439 29.700 -0.072 0.000 0.972 62 E HN 0.576 nan 8.360 nan 0.000 0.439 63 C N 4.443 123.446 119.300 -0.494 0.000 2.398 63 C HA 0.478 4.937 4.460 -0.000 0.000 0.364 63 C C -0.121 174.458 174.990 -0.686 0.000 1.219 63 C CA -0.856 57.744 59.018 -0.696 0.000 2.312 63 C CB 0.530 27.525 27.740 -1.241 0.000 2.428 63 C HN 0.674 nan 8.230 nan 0.000 0.564 64 R N 1.966 122.121 120.500 -0.575 0.000 2.287 64 R HA 0.342 4.681 4.340 -0.000 0.000 0.316 64 R C -2.712 173.393 176.300 -0.325 0.000 1.050 64 R CA -1.807 54.060 56.100 -0.389 0.000 0.983 64 R CB 0.279 30.455 30.300 -0.206 0.000 1.140 64 R HN 0.537 nan 8.270 nan 0.000 0.528 65 P HA 0.118 nan 4.420 nan 0.000 0.270 65 P C -0.208 177.064 177.300 -0.047 0.000 1.223 65 P CA 0.162 63.103 63.100 -0.266 0.000 0.785 65 P CB 0.792 31.989 31.700 -0.838 0.000 0.923 66 S N 0.469 116.219 115.700 0.082 0.000 2.739 66 S HA 0.630 5.100 4.470 -0.000 0.000 0.306 66 S C -0.131 174.544 174.600 0.125 0.000 1.115 66 S CA -0.612 57.628 58.200 0.067 0.000 0.985 66 S CB 0.703 63.932 63.200 0.048 0.000 1.133 66 S HN 0.250 nan 8.310 nan 0.000 0.541 67 I N 1.745 122.378 120.570 0.105 0.000 2.439 67 I HA 0.529 4.699 4.170 -0.000 0.000 0.283 67 I C 0.580 176.753 176.117 0.094 0.000 1.023 67 I CA -0.124 61.248 61.300 0.121 0.000 1.100 67 I CB 0.925 39.009 38.000 0.141 0.000 1.238 67 I HN 0.930 nan 8.210 nan 0.000 0.445 68 G N 5.863 114.726 108.800 0.105 0.000 2.698 68 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 68 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.233 68 G C 0.163 175.113 174.900 0.083 0.000 1.352 68 G CA -0.178 44.983 45.100 0.100 0.000 0.879 68 G HN 0.698 nan 8.290 nan 0.000 0.567 69 K N 0.083 120.520 120.400 0.061 0.000 2.358 69 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 69 K C 1.291 177.907 176.600 0.027 0.000 1.025 69 K CA 0.361 56.674 56.287 0.044 0.000 1.104 69 K CB 0.399 32.921 32.500 0.036 0.000 0.855 69 K HN 0.450 nan 8.250 nan 0.000 0.531 70 D N 0.840 121.258 120.400 0.030 0.000 2.178 70 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 70 D C 1.391 177.703 176.300 0.021 0.000 0.980 70 D CA 1.714 55.729 54.000 0.024 0.000 0.842 70 D CB 0.258 41.076 40.800 0.029 0.000 0.948 70 D HN 0.456 nan 8.370 nan 0.000 0.472 71 G N 0.741 109.554 108.800 0.023 0.000 2.192 71 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.193 71 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.193 71 G C 0.567 175.479 174.900 0.020 0.000 0.999 71 G CA 0.370 45.478 45.100 0.015 0.000 0.659 71 G HN 0.474 nan 8.290 nan 0.000 0.503 72 T N 0.171 114.745 114.554 0.034 0.000 2.928 72 T HA 0.544 4.893 4.350 -0.000 0.000 0.305 72 T C 0.560 175.265 174.700 0.007 0.000 1.035 72 T CA -0.081 62.046 62.100 0.045 0.000 1.145 72 T CB 1.154 70.062 68.868 0.066 0.000 0.963 72 T HN 0.469 nan 8.240 nan 0.000 0.545 73 I N 3.386 123.930 120.570 -0.043 0.000 2.472 73 I HA 0.273 4.442 4.170 -0.000 0.000 0.290 73 I C 0.039 175.858 176.117 -0.497 0.000 1.016 73 I CA -0.854 60.274 61.300 -0.287 0.000 1.348 73 I CB 0.549 38.276 38.000 -0.454 0.000 1.417 73 I HN 0.693 nan 8.210 nan 0.000 0.521 74 Y N 6.294 126.244 120.300 -0.585 0.000 2.316 74 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 74 Y C -1.090 174.372 175.900 -0.731 0.000 1.083 74 Y CA -0.703 57.124 58.100 -0.454 0.000 1.206 74 Y CB 0.447 38.752 38.460 -0.259 0.000 1.195 74 Y HN 0.371 nan 8.280 nan 0.000 0.497 75 F N 5.837 125.310 119.950 -0.795 0.000 2.691 75 F HA 0.588 5.115 4.527 -0.000 0.000 0.371 75 F C 0.398 175.711 175.800 -0.813 0.000 1.159 75 F CA -0.483 57.123 58.000 -0.657 0.000 1.174 75 F CB 1.026 39.841 39.000 -0.308 0.000 1.419 75 F HN 0.717 nan 8.300 nan 0.000 0.514 76 G N -0.052 108.142 108.800 -1.009 0.000 2.921 76 G HA2 0.371 4.331 3.960 -0.000 0.000 0.291 76 G HA3 0.371 4.331 3.960 -0.000 0.000 0.291 76 G C 0.409 175.267 174.900 -0.071 0.000 1.370 76 G CA -0.314 44.526 45.100 -0.433 0.000 0.847 76 G HN 0.307 nan 8.290 nan 0.000 0.532 77 S N -0.882 114.873 115.700 0.092 0.000 2.481 77 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 77 S C 0.306 175.000 174.600 0.157 0.000 0.996 77 S CA 0.643 58.908 58.200 0.108 0.000 0.942 77 S CB -0.096 63.164 63.200 0.100 0.000 0.768 77 S HN 0.355 nan 8.310 nan 0.000 0.520 78 D N 2.916 123.484 120.400 0.280 0.000 2.371 78 D HA 0.327 4.966 4.640 -0.000 0.000 0.256 78 D C -0.185 176.137 176.300 0.036 0.000 1.193 78 D CA 0.402 54.533 54.000 0.219 0.000 0.881 78 D CB 0.579 41.583 40.800 0.340 0.000 1.143 78 D HN 0.115 nan 8.370 nan 0.000 0.473 79 K N 1.636 122.016 120.400 -0.034 0.000 2.244 79 K HA 0.506 4.826 4.320 -0.000 0.000 0.260 79 K C -0.825 175.518 176.600 -0.428 0.000 0.951 79 K CA -0.911 55.225 56.287 -0.252 0.000 0.826 79 K CB 2.116 34.552 32.500 -0.106 0.000 1.108 79 K HN 0.083 nan 8.250 nan 0.000 0.433 80 V N 4.147 123.630 119.914 -0.718 0.000 2.409 80 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 80 V C -1.186 174.442 176.094 -0.776 0.000 1.020 80 V CA -0.891 61.022 62.300 -0.645 0.000 0.848 80 V CB 0.739 32.109 31.823 -0.754 0.000 0.990 80 V HN 0.539 nan 8.190 nan 0.000 0.430 81 Y N 2.281 122.417 120.300 -0.274 0.000 2.393 81 Y HA 0.744 5.294 4.550 -0.000 0.000 0.341 81 Y C 0.385 175.921 175.900 -0.606 0.000 0.988 81 Y CA -0.846 56.999 58.100 -0.425 0.000 1.078 81 Y CB 2.085 40.232 38.460 -0.521 0.000 1.203 81 Y HN 0.670 nan 8.280 nan 0.000 0.453 82 A N 4.245 126.750 122.820 -0.523 0.000 2.253 82 A HA 0.730 5.050 4.320 -0.000 0.000 0.316 82 A C -1.084 175.968 177.584 -0.887 0.000 1.327 82 A CA -0.444 51.034 52.037 -0.932 0.000 0.917 82 A CB -0.388 18.204 19.000 -0.680 0.000 1.162 82 A HN 0.597 nan 8.150 nan 0.000 0.535 83 I N 2.394 122.233 120.570 -1.218 0.000 2.378 83 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 83 I C 0.032 175.561 176.117 -0.980 0.000 0.992 83 I CA -0.252 60.302 61.300 -1.243 0.000 1.154 83 I CB 1.880 38.715 38.000 -1.942 0.000 1.315 83 I HN 0.616 nan 8.210 nan 0.000 0.448 84 N N 7.313 125.654 118.700 -0.599 0.000 2.851 84 N HA 0.466 5.206 4.740 -0.000 0.000 0.248 84 N C -2.802 172.596 175.510 -0.187 0.000 1.221 84 N CA -1.956 50.896 53.050 -0.330 0.000 0.847 84 N CB 0.899 39.254 38.487 -0.220 0.000 1.150 84 N HN 0.162 nan 8.380 nan 0.000 0.507 85 P HA 0.052 nan 4.420 nan 0.000 0.268 85 P C -0.348 177.026 177.300 0.124 0.000 1.205 85 P CA -0.040 63.123 63.100 0.106 0.000 0.771 85 P CB 0.631 32.491 31.700 0.268 0.000 0.858 86 D N 1.929 122.421 120.400 0.153 0.000 2.357 86 D HA 0.017 4.657 4.640 -0.000 0.000 0.242 86 D C 1.649 178.039 176.300 0.150 0.000 1.153 86 D CA 0.008 54.082 54.000 0.124 0.000 0.918 86 D CB 1.124 41.995 40.800 0.118 0.000 1.181 86 D HN 0.422 nan 8.370 nan 0.000 0.435 87 G N 1.191 110.066 108.800 0.125 0.000 2.505 87 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.220 87 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.220 87 G C 1.397 176.405 174.900 0.180 0.000 1.145 87 G CA 1.521 46.702 45.100 0.136 0.000 0.761 87 G HN 0.611 nan 8.290 nan 0.000 0.571 88 T N -0.156 114.506 114.554 0.181 0.000 2.995 88 T HA 0.006 4.356 4.350 -0.000 0.000 0.269 88 T C 1.568 176.492 174.700 0.374 0.000 1.091 88 T CA 1.358 63.596 62.100 0.231 0.000 1.128 88 T CB -0.142 68.828 68.868 0.171 0.000 0.891 88 T HN 0.245 nan 8.240 nan 0.000 0.492 89 E N 0.230 120.605 120.200 0.292 0.000 2.499 89 E HA 0.214 4.564 4.350 -0.000 0.000 0.199 89 E C 1.362 178.046 176.600 0.140 0.000 1.016 89 E CA -0.058 56.469 56.400 0.212 0.000 0.933 89 E CB 0.538 30.360 29.700 0.203 0.000 1.050 89 E HN 0.271 nan 8.360 nan 0.000 0.462 90 K N 0.959 121.499 120.400 0.232 0.000 2.167 90 K HA -0.052 4.267 4.320 -0.000 0.000 0.203 90 K C 1.786 178.479 176.600 0.155 0.000 1.052 90 K CA 0.742 57.154 56.287 0.207 0.000 0.956 90 K CB -0.192 32.431 32.500 0.206 0.000 0.735 90 K HN 0.281 nan 8.250 nan 0.000 0.451 91 W N 0.661 122.038 121.300 0.129 0.000 2.364 91 W HA -0.176 4.484 4.660 -0.000 0.000 0.281 91 W C 0.963 177.544 176.519 0.103 0.000 1.219 91 W CA 0.584 57.980 57.345 0.085 0.000 1.220 91 W CB -0.851 28.646 29.460 0.061 0.000 1.127 91 W HN -0.021 nan 8.180 nan 0.000 0.556 92 R N -0.477 119.509 120.500 -0.857 0.000 2.127 92 R HA -0.073 4.267 4.340 -0.000 0.000 0.238 92 R C 0.601 176.834 176.300 -0.111 0.000 1.134 92 R CA 1.662 57.343 56.100 -0.697 0.000 0.975 92 R CB -0.369 29.552 30.300 -0.631 0.000 0.865 92 R HN 0.227 nan 8.270 nan 0.000 0.447 102 D N 0.288 120.652 120.400 -0.061 0.000 1.638 102 D HA 0.165 4.804 4.640 -0.000 0.000 0.722 102 D C -0.202 176.206 176.300 0.179 0.000 0.662 102 D CA 0.255 54.306 54.000 0.086 0.000 1.220 102 D CB 0.310 41.211 40.800 0.169 0.000 1.303 102 D HN 0.328 nan 8.370 nan 0.000 0.452 103 F N -0.633 119.371 119.950 0.091 0.000 2.715 103 F HA 0.811 5.337 4.527 -0.000 0.000 0.318 103 F C -0.955 174.911 175.800 0.110 0.000 1.141 103 F CA -0.789 57.270 58.000 0.099 0.000 0.950 103 F CB 1.697 40.739 39.000 0.071 0.000 1.374 103 F HN -0.169 nan 8.300 nan 0.000 0.477 104 T N 1.455 116.280 114.554 0.450 0.000 3.105 104 T HA 0.600 4.950 4.350 -0.000 0.000 0.321 104 T C -1.602 173.363 174.700 0.441 0.000 1.135 104 T CA -0.423 61.881 62.100 0.340 0.000 1.053 104 T CB 0.959 69.949 68.868 0.204 0.000 1.133 104 T HN 0.719 nan 8.240 nan 0.000 0.463 105 I N 5.011 125.811 120.570 0.383 0.000 2.336 105 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 105 I C -0.926 175.415 176.117 0.373 0.000 0.991 105 I CA -0.769 60.716 61.300 0.308 0.000 1.227 105 I CB 1.183 39.306 38.000 0.204 0.000 1.366 105 I HN 0.563 nan 8.210 nan 0.000 0.466 106 F N 5.346 125.428 119.950 0.220 0.000 2.561 106 F HA 0.313 4.840 4.527 -0.000 0.000 0.313 106 F C 0.182 176.076 175.800 0.158 0.000 1.126 106 F CA -0.778 57.344 58.000 0.203 0.000 0.918 106 F CB 1.140 40.297 39.000 0.262 0.000 1.199 106 F HN 0.586 nan 8.300 nan 0.000 0.444 107 E N 4.621 124.447 120.200 -0.623 0.000 2.183 107 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 107 E C -0.524 175.957 176.600 -0.199 0.000 1.364 107 E CA 1.097 57.203 56.400 -0.490 0.000 0.700 107 E CB -0.925 28.361 29.700 -0.690 0.000 1.106 107 E HN 0.745 nan 8.360 nan 0.000 0.347 108 D N -1.641 118.684 120.400 -0.124 0.000 3.012 108 D HA -0.215 4.425 4.640 -0.000 0.000 0.222 108 D C -0.211 176.025 176.300 -0.108 0.000 1.167 108 D CA 1.517 55.462 54.000 -0.091 0.000 0.854 108 D CB -0.885 39.864 40.800 -0.085 0.000 1.107 108 D HN 0.483 nan 8.370 nan 0.000 0.421 109 I N 0.255 120.757 120.570 -0.113 0.000 2.545 109 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 109 I C -0.250 175.673 176.117 -0.324 0.000 1.040 109 I CA -1.204 59.939 61.300 -0.261 0.000 1.068 109 I CB 2.131 39.921 38.000 -0.350 0.000 1.251 109 I HN -0.182 nan 8.210 nan 0.000 0.424 110 L N 7.204 128.188 121.223 -0.399 0.000 2.264 110 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 110 L C -1.478 175.136 176.870 -0.426 0.000 1.044 110 L CA 0.057 54.725 54.840 -0.286 0.000 0.807 110 L CB 0.281 42.191 42.059 -0.250 0.000 1.192 110 L HN 0.296 nan 8.230 nan 0.000 0.425 111 Y N 4.952 125.274 120.300 0.037 0.000 2.478 111 Y HA 0.549 5.099 4.550 -0.000 0.000 0.329 111 Y C -0.128 175.843 175.900 0.119 0.000 0.967 111 Y CA -0.506 57.608 58.100 0.024 0.000 1.255 111 Y CB 1.601 40.087 38.460 0.043 0.000 1.103 111 Y HN 0.417 nan 8.280 nan 0.000 0.497 112 V N 4.107 124.146 119.914 0.208 0.000 2.604 112 V HA 0.664 4.784 4.120 -0.000 0.000 0.305 112 V C -0.202 176.050 176.094 0.263 0.000 1.043 112 V CA -0.459 61.987 62.300 0.244 0.000 0.888 112 V CB 1.942 33.849 31.823 0.141 0.000 0.995 112 V HN 0.782 nan 8.190 nan 0.000 0.429 113 T N 3.295 117.992 114.554 0.239 0.000 2.934 113 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 113 T C 0.007 174.832 174.700 0.208 0.000 1.005 113 T CA -0.219 62.012 62.100 0.218 0.000 1.041 113 T CB 1.630 70.586 68.868 0.147 0.000 1.042 113 T HN 0.974 nan 8.240 nan 0.000 0.505 117 G N -0.173 108.651 108.800 0.040 0.000 2.176 117 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 117 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 117 G C -0.063 174.720 174.900 -0.195 0.000 0.979 117 G CA 0.506 45.546 45.100 -0.100 0.000 0.641 117 G HN 0.679 nan 8.290 nan 0.000 0.530 118 H N -1.063 117.958 119.070 -0.081 0.000 2.525 118 H HA 0.707 5.263 4.556 -0.000 0.000 0.340 118 H C 0.032 175.284 175.328 -0.127 0.000 1.168 118 H CA -0.579 55.342 56.048 -0.212 0.000 1.247 118 H CB 1.751 31.177 29.762 -0.560 0.000 1.568 118 H HN 0.343 nan 8.280 nan 0.000 0.536 119 L N 2.592 123.830 121.223 0.026 0.000 2.280 119 L HA 0.362 4.701 4.340 -0.000 0.000 0.287 119 L C -1.718 175.172 176.870 0.034 0.000 1.023 119 L CA -0.493 54.426 54.840 0.132 0.000 0.819 119 L CB -0.162 42.025 42.059 0.213 0.000 1.212 119 L HN 0.472 nan 8.230 nan 0.000 0.420 120 Y N 3.714 124.063 120.300 0.081 0.000 2.361 120 Y HA 0.745 5.295 4.550 -0.000 0.000 0.332 120 Y C 0.355 176.072 175.900 -0.305 0.000 1.101 120 Y CA -0.493 57.559 58.100 -0.079 0.000 1.137 120 Y CB 2.005 40.414 38.460 -0.085 0.000 1.207 120 Y HN 0.751 nan 8.280 nan 0.000 0.463 121 A N 5.100 127.605 122.820 -0.524 0.000 2.323 121 A HA 0.711 5.031 4.320 -0.000 0.000 0.305 121 A C -0.730 176.489 177.584 -0.608 0.000 1.275 121 A CA -0.584 50.911 52.037 -0.902 0.000 0.804 121 A CB -0.247 17.625 19.000 -1.880 0.000 1.152 121 A HN 0.777 nan 8.150 nan 0.000 0.487 122 I N -0.184 120.117 120.570 -0.447 0.000 2.693 122 I HA 0.630 4.800 4.170 -0.000 0.000 0.303 122 I C -0.351 175.593 176.117 -0.288 0.000 1.025 122 I CA -1.034 60.085 61.300 -0.303 0.000 1.086 122 I CB 1.998 39.864 38.000 -0.223 0.000 1.268 122 I HN 0.535 nan 8.210 nan 0.000 0.440 123 N N 1.305 119.881 118.700 -0.206 0.000 2.379 123 N HA 0.244 4.983 4.740 -0.000 0.000 0.260 123 N C 1.127 176.551 175.510 -0.145 0.000 1.254 123 N CA -0.003 52.949 53.050 -0.164 0.000 0.958 123 N CB 0.716 39.133 38.487 -0.116 0.000 1.208 123 N HN 0.806 nan 8.380 nan 0.000 0.532 124 T N -2.795 111.689 114.554 -0.117 0.000 2.929 124 T HA -0.191 4.159 4.350 -0.000 0.000 0.271 124 T C 1.014 175.658 174.700 -0.093 0.000 1.085 124 T CA 1.311 63.350 62.100 -0.102 0.000 1.125 124 T CB -0.387 68.434 68.868 -0.079 0.000 0.874 124 T HN 0.680 nan 8.240 nan 0.000 0.494 125 D N 0.917 121.265 120.400 -0.086 0.000 2.349 125 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 125 D C 1.723 177.971 176.300 -0.087 0.000 1.029 125 D CA 0.734 54.688 54.000 -0.076 0.000 0.879 125 D CB -0.704 40.058 40.800 -0.063 0.000 0.906 125 D HN 0.640 nan 8.370 nan 0.000 0.528 126 G N 0.248 108.983 108.800 -0.107 0.000 2.194 126 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 126 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 126 G C 0.527 175.358 174.900 -0.115 0.000 0.987 126 G CA 0.445 45.474 45.100 -0.119 0.000 0.635 126 G HN 0.762 nan 8.290 nan 0.000 0.520 127 T N -1.347 113.148 114.554 -0.099 0.000 2.868 127 T HA 0.546 4.895 4.350 -0.000 0.000 0.292 127 T C 0.131 174.773 174.700 -0.096 0.000 1.028 127 T CA 0.245 62.295 62.100 -0.084 0.000 1.059 127 T CB 2.249 71.080 68.868 -0.061 0.000 0.991 127 T HN 0.438 nan 8.240 nan 0.000 0.531 128 E N 0.813 120.972 120.200 -0.068 0.000 2.152 128 E HA 0.170 4.520 4.350 -0.000 0.000 0.285 128 E C 0.919 177.491 176.600 -0.048 0.000 1.043 128 E CA -0.557 55.809 56.400 -0.056 0.000 0.839 128 E CB 0.750 30.460 29.700 0.017 0.000 1.069 128 E HN 0.792 nan 8.360 nan 0.000 0.399 129 K N 5.640 125.962 120.400 -0.131 0.000 2.021 129 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 129 K C -0.008 176.646 176.600 0.091 0.000 1.047 129 K CA 1.128 57.362 56.287 -0.087 0.000 0.943 129 K CB 0.206 32.555 32.500 -0.252 0.000 0.725 129 K HN 0.635 nan 8.250 nan 0.000 0.439 130 W N -0.345 120.977 121.300 0.037 0.000 2.982 130 W HA 0.314 4.974 4.660 -0.000 0.000 0.344 130 W C -1.877 174.664 176.519 0.037 0.000 1.215 130 W CA -1.101 56.268 57.345 0.039 0.000 1.182 130 W CB 0.250 29.737 29.460 0.045 0.000 1.437 130 W HN -0.080 nan 8.180 nan 0.000 0.570 131 R N 0.958 121.779 120.500 0.535 0.000 2.651 131 R HA 0.800 5.139 4.340 -0.000 0.000 0.278 131 R C -2.514 173.998 176.300 0.354 0.000 1.010 131 R CA -0.741 55.522 56.100 0.271 0.000 0.896 131 R CB 2.891 33.054 30.300 -0.227 0.000 1.211 131 R HN 0.418 nan 8.270 nan 0.000 0.456 132 F N 2.055 122.093 119.950 0.146 0.000 2.493 132 F HA 0.466 4.993 4.527 -0.000 0.000 0.329 132 F C -0.626 175.053 175.800 -0.202 0.000 1.126 132 F CA -0.777 57.202 58.000 -0.034 0.000 0.937 132 F CB 1.964 40.931 39.000 -0.055 0.000 1.146 132 F HN 0.594 nan 8.300 nan 0.000 0.442 133 K N 4.205 124.074 120.400 -0.885 0.000 2.156 133 K HA 0.537 4.857 4.320 -0.000 0.000 0.271 133 K C -0.557 175.517 176.600 -0.877 0.000 0.995 133 K CA -0.412 55.313 56.287 -0.937 0.000 0.890 133 K CB 1.206 33.205 32.500 -0.835 0.000 1.073 133 K HN 0.797 nan 8.250 nan 0.000 0.454 134 T N -0.069 114.100 114.554 -0.642 0.000 2.940 134 T HA 0.339 4.688 4.350 -0.000 0.000 0.288 134 T C 0.647 175.165 174.700 -0.303 0.000 1.045 134 T CA -0.871 60.944 62.100 -0.476 0.000 1.018 134 T CB 1.397 70.058 68.868 -0.345 0.000 1.151 134 T HN 0.592 nan 8.240 nan 0.000 0.529 135 K N -0.092 120.219 120.400 -0.148 0.000 2.432 135 K HA 0.178 4.498 4.320 -0.000 0.000 0.196 135 K C 0.536 177.100 176.600 -0.060 0.000 1.038 135 K CA 0.659 56.884 56.287 -0.103 0.000 0.986 135 K CB 0.077 32.543 32.500 -0.056 0.000 0.782 135 K HN 0.429 nan 8.250 nan 0.000 0.485 136 K N -0.633 119.741 120.400 -0.044 0.000 2.495 136 K HA 0.433 4.753 4.320 -0.000 0.000 0.268 136 K C -1.259 175.308 176.600 -0.054 0.000 1.008 136 K CA -0.841 55.434 56.287 -0.019 0.000 0.882 136 K CB 1.873 34.395 32.500 0.037 0.000 1.443 136 K HN -0.056 nan 8.250 nan 0.000 0.447 137 A N 1.250 124.029 122.820 -0.068 0.000 2.555 137 A HA 0.209 4.529 4.320 -0.000 0.000 0.233 137 A C -0.195 177.212 177.584 -0.295 0.000 1.060 137 A CA 0.445 52.357 52.037 -0.209 0.000 0.759 137 A CB -0.368 18.458 19.000 -0.290 0.000 0.995 137 A HN 0.536 nan 8.150 nan 0.000 0.506 138 I N 0.862 121.216 120.570 -0.361 0.000 2.404 138 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 138 I C -0.523 175.360 176.117 -0.390 0.000 0.992 138 I CA -0.066 61.095 61.300 -0.232 0.000 1.149 138 I CB 1.550 39.518 38.000 -0.054 0.000 1.315 138 I HN 0.771 nan 8.210 nan 0.000 0.446 139 Y N 3.832 124.193 120.300 0.102 0.000 2.471 139 Y HA 0.443 4.993 4.550 -0.000 0.000 0.249 139 Y C 1.031 176.992 175.900 0.101 0.000 1.116 139 Y CA -0.449 57.711 58.100 0.100 0.000 1.240 139 Y CB 0.480 38.996 38.460 0.093 0.000 1.251 139 Y HN 0.550 nan 8.280 nan 0.000 0.527 140 A N 0.498 123.441 122.820 0.204 0.000 2.354 140 A HA 0.489 4.809 4.320 -0.000 0.000 0.269 140 A C 0.335 177.998 177.584 0.132 0.000 1.109 140 A CA -0.201 51.934 52.037 0.164 0.000 0.800 140 A CB 0.021 19.104 19.000 0.139 0.000 1.045 140 A HN 0.147 nan 8.150 nan 0.000 0.489 141 T N 5.098 119.723 114.554 0.118 0.000 2.851 141 T HA 0.423 4.773 4.350 -0.000 0.000 0.298 141 T C -2.227 172.526 174.700 0.089 0.000 0.977 141 T CA -0.469 61.688 62.100 0.094 0.000 1.126 141 T CB 0.608 69.513 68.868 0.061 0.000 0.916 141 T HN 0.590 nan 8.240 nan 0.000 0.529 142 P HA 0.366 nan 4.420 nan 0.000 0.274 142 P C -0.851 176.476 177.300 0.044 0.000 1.231 142 P CA -0.575 62.564 63.100 0.066 0.000 0.790 142 P CB 0.949 32.699 31.700 0.083 0.000 0.951 143 I N 2.064 122.642 120.570 0.013 0.000 2.686 143 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 143 I C -1.359 174.693 176.117 -0.108 0.000 1.114 143 I CA -1.152 60.150 61.300 0.004 0.000 1.038 143 I CB 2.432 40.479 38.000 0.078 0.000 1.238 143 I HN 0.085 nan 8.210 nan 0.000 0.420 144 V N 7.659 127.439 119.914 -0.223 0.000 2.459 144 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 144 V C 0.318 176.173 176.094 -0.398 0.000 1.029 144 V CA -0.058 61.958 62.300 -0.473 0.000 0.874 144 V CB 1.925 33.261 31.823 -0.811 0.000 0.985 144 V HN 0.967 nan 8.190 nan 0.000 0.438 145 S N 5.115 120.613 115.700 -0.336 0.000 2.640 145 S HA 0.342 4.812 4.470 -0.000 0.000 0.262 145 S C 0.970 175.439 174.600 -0.218 0.000 1.232 145 S CA -0.174 57.946 58.200 -0.134 0.000 0.988 145 S CB 0.642 63.869 63.200 0.046 0.000 1.034 145 S HN 0.775 nan 8.310 nan 0.000 0.569 146 E N 1.538 121.705 120.200 -0.056 0.000 2.023 146 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 146 E C 1.546 178.169 176.600 0.038 0.000 1.003 146 E CA 1.835 58.243 56.400 0.013 0.000 0.809 146 E CB -0.714 29.017 29.700 0.051 0.000 0.755 146 E HN 0.927 nan 8.360 nan 0.000 0.449 147 D N -0.871 119.535 120.400 0.011 0.000 2.378 147 D HA -0.010 4.630 4.640 -0.000 0.000 0.227 147 D C 1.199 177.507 176.300 0.013 0.000 1.012 147 D CA 0.985 55.003 54.000 0.031 0.000 0.905 147 D CB -0.111 40.700 40.800 0.019 0.000 0.895 147 D HN 0.298 nan 8.370 nan 0.000 0.532 148 G N -1.000 107.743 108.800 -0.095 0.000 2.175 148 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.244 148 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.244 148 G C 0.334 175.061 174.900 -0.289 0.000 0.982 148 G CA 0.168 45.189 45.100 -0.132 0.000 0.641 148 G HN 0.448 nan 8.290 nan 0.000 0.527 149 T N 2.642 116.977 114.554 -0.365 0.000 2.834 149 T HA 0.480 4.830 4.350 -0.000 0.000 0.298 149 T C 0.785 174.986 174.700 -0.831 0.000 0.966 149 T CA 0.138 61.901 62.100 -0.563 0.000 1.141 149 T CB 0.895 69.397 68.868 -0.609 0.000 0.905 149 T HN 0.240 nan 8.240 nan 0.000 0.535 150 I N 4.234 124.356 120.570 -0.746 0.000 2.331 150 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 150 I C -0.442 175.271 176.117 -0.673 0.000 0.998 150 I CA -0.797 60.103 61.300 -0.667 0.000 1.267 150 I CB 0.330 38.030 38.000 -0.501 0.000 1.386 150 I HN 0.571 nan 8.210 nan 0.000 0.476 151 Y N 5.181 125.329 120.300 -0.253 0.000 2.335 151 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 151 Y C 0.176 175.985 175.900 -0.152 0.000 0.977 151 Y CA -0.947 57.014 58.100 -0.231 0.000 1.114 151 Y CB 1.984 40.339 38.460 -0.176 0.000 1.182 151 Y HN 0.334 nan 8.280 nan 0.000 0.463 152 V N 2.460 122.385 119.914 0.017 0.000 2.882 152 V HA 0.789 4.909 4.120 -0.000 0.000 0.295 152 V C -0.459 175.664 176.094 0.048 0.000 1.273 152 V CA -0.418 61.899 62.300 0.029 0.000 0.949 152 V CB 1.821 33.668 31.823 0.039 0.000 1.071 152 V HN 0.897 nan 8.190 nan 0.000 0.432 153 G N 2.978 111.787 108.800 0.014 0.000 2.477 153 G HA2 0.674 4.634 3.960 -0.000 0.000 0.304 153 G HA3 0.674 4.634 3.960 -0.000 0.000 0.304 153 G C -0.519 174.460 174.900 0.132 0.000 1.175 153 G CA 0.162 45.277 45.100 0.025 0.000 0.907 153 G HN 1.215 nan 8.290 nan 0.000 0.509 154 S N -1.145 114.666 115.700 0.186 0.000 2.632 154 S HA 0.308 4.777 4.470 -0.000 0.000 0.289 154 S C 0.654 175.354 174.600 0.166 0.000 1.115 154 S CA -0.808 57.497 58.200 0.175 0.000 0.889 154 S CB 1.596 64.936 63.200 0.233 0.000 1.116 154 S HN 0.358 nan 8.310 nan 0.000 0.486 155 N N 1.796 120.577 118.700 0.135 0.000 2.609 155 N HA -0.023 4.717 4.740 -0.000 0.000 0.190 155 N C 0.571 176.163 175.510 0.137 0.000 1.157 155 N CA 0.882 54.019 53.050 0.146 0.000 0.918 155 N CB -0.211 38.368 38.487 0.154 0.000 0.978 155 N HN 0.708 nan 8.380 nan 0.000 0.448 156 D N -0.813 119.689 120.400 0.171 0.000 2.328 156 D HA 0.014 4.653 4.640 -0.000 0.000 0.226 156 D C -0.058 176.415 176.300 0.288 0.000 1.066 156 D CA -0.023 54.101 54.000 0.205 0.000 0.861 156 D CB -0.156 40.765 40.800 0.202 0.000 0.912 156 D HN -0.104 nan 8.370 nan 0.000 0.521 157 N N -1.738 117.083 118.700 0.201 0.000 2.965 157 N HA -0.217 4.523 4.740 -0.000 0.000 0.232 157 N C -1.098 174.409 175.510 -0.006 0.000 0.913 157 N CA 0.813 53.923 53.050 0.100 0.000 0.981 157 N CB -1.808 36.695 38.487 0.027 0.000 1.077 157 N HN 0.370 nan 8.380 nan 0.000 0.589 158 Y N 0.495 120.771 120.300 -0.040 0.000 2.361 158 Y HA 0.566 5.116 4.550 -0.000 0.000 0.332 158 Y C 0.546 176.272 175.900 -0.289 0.000 1.101 158 Y CA -0.909 57.053 58.100 -0.229 0.000 1.137 158 Y CB 1.054 39.215 38.460 -0.499 0.000 1.207 158 Y HN 0.068 nan 8.280 nan 0.000 0.463 159 L N 4.333 125.432 121.223 -0.207 0.000 2.264 159 L HA 0.466 4.806 4.340 -0.000 0.000 0.289 159 L C -1.746 174.977 176.870 -0.245 0.000 1.044 159 L CA -0.557 54.113 54.840 -0.283 0.000 0.807 159 L CB -0.123 41.622 42.059 -0.522 0.000 1.192 159 L HN 0.452 nan 8.230 nan 0.000 0.425 160 Y N 3.835 124.067 120.300 -0.113 0.000 2.387 160 Y HA 0.710 5.260 4.550 -0.000 0.000 0.336 160 Y C 0.324 175.923 175.900 -0.502 0.000 1.067 160 Y CA -0.569 57.379 58.100 -0.254 0.000 1.114 160 Y CB 1.935 40.258 38.460 -0.228 0.000 1.208 160 Y HN 0.721 nan 8.280 nan 0.000 0.458 161 A N 4.912 127.307 122.820 -0.709 0.000 2.293 161 A HA 0.671 4.991 4.320 -0.000 0.000 0.312 161 A C -1.139 175.965 177.584 -0.799 0.000 1.309 161 A CA -0.567 50.893 52.037 -0.962 0.000 0.839 161 A CB -0.091 17.791 19.000 -1.863 0.000 1.155 161 A HN 0.533 nan 8.150 nan 0.000 0.501 162 I N 2.329 122.482 120.570 -0.694 0.000 2.392 162 I HA 0.286 4.456 4.170 -0.000 0.000 0.295 162 I C 0.026 175.855 176.117 -0.479 0.000 0.985 162 I CA -0.886 60.026 61.300 -0.646 0.000 1.221 162 I CB 1.142 38.754 38.000 -0.646 0.000 1.366 162 I HN 0.544 nan 8.210 nan 0.000 0.467 163 N N 6.825 125.282 118.700 -0.406 0.000 2.424 163 N HA 0.203 4.943 4.740 -0.000 0.000 0.257 163 N C -1.703 173.708 175.510 -0.166 0.000 1.250 163 N CA -1.270 51.620 53.050 -0.266 0.000 0.946 163 N CB 0.571 38.931 38.487 -0.212 0.000 1.175 163 N HN 0.274 nan 8.380 nan 0.000 0.477 164 P HA -0.134 nan 4.420 nan 0.000 0.219 164 P C 0.568 178.036 177.300 0.279 0.000 1.146 164 P CA 1.259 64.483 63.100 0.207 0.000 0.808 164 P CB 0.135 31.940 31.700 0.175 0.000 0.779 165 D N -2.230 118.153 120.400 -0.028 0.000 2.340 165 D HA 0.049 4.689 4.640 -0.000 0.000 0.220 165 D C 1.457 177.235 176.300 -0.870 0.000 1.039 165 D CA 0.854 54.756 54.000 -0.163 0.000 0.866 165 D CB -0.633 40.097 40.800 -0.115 0.000 0.913 165 D HN 0.241 nan 8.370 nan 0.000 0.523 166 G N 0.344 108.357 108.800 -1.313 0.000 2.213 166 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 166 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 166 G C 0.534 174.934 174.900 -0.833 0.000 0.992 166 G CA 0.324 44.157 45.100 -2.112 0.000 0.632 166 G HN 0.740 nan 8.290 nan 0.000 0.511 167 T N -1.019 113.234 114.554 -0.502 0.000 2.899 167 T HA 0.531 4.881 4.350 -0.000 0.000 0.295 167 T C 0.185 174.731 174.700 -0.257 0.000 1.033 167 T CA 0.331 62.288 62.100 -0.238 0.000 1.084 167 T CB 2.205 70.973 68.868 -0.165 0.000 0.979 167 T HN 0.488 nan 8.240 nan 0.000 0.532 168 E N 0.724 120.870 120.200 -0.090 0.000 2.259 168 E HA 0.160 4.510 4.350 -0.000 0.000 0.281 168 E C 0.826 177.344 176.600 -0.136 0.000 1.037 168 E CA -0.522 55.781 56.400 -0.162 0.000 0.854 168 E CB 0.753 30.531 29.700 0.131 0.000 1.051 168 E HN 0.806 nan 8.360 nan 0.000 0.409 169 K N 5.469 125.714 120.400 -0.258 0.000 2.166 169 K HA 0.045 4.365 4.320 -0.000 0.000 0.201 169 K C -0.324 176.321 176.600 0.076 0.000 1.052 169 K CA 0.744 56.940 56.287 -0.151 0.000 0.969 169 K CB 0.287 32.595 32.500 -0.321 0.000 0.761 169 K HN 0.641 nan 8.250 nan 0.000 0.459 170 W N -0.398 120.898 121.300 -0.006 0.000 3.131 170 W HA 0.194 4.854 4.660 -0.000 0.000 0.346 170 W C -1.999 174.542 176.519 0.037 0.000 0.986 170 W CA -1.041 56.323 57.345 0.031 0.000 1.016 170 W CB -0.107 29.374 29.460 0.035 0.000 1.466 170 W HN -0.092 nan 8.180 nan 0.000 0.546 171 R N 0.742 121.572 120.500 0.549 0.000 2.836 171 R HA 0.902 5.241 4.340 -0.000 0.000 0.269 171 R C -2.402 174.200 176.300 0.504 0.000 1.010 171 R CA -0.863 55.431 56.100 0.322 0.000 0.930 171 R CB 3.064 33.360 30.300 -0.007 0.000 1.218 171 R HN 0.428 nan 8.270 nan 0.000 0.473 172 F N 1.245 121.288 119.950 0.154 0.000 2.562 172 F HA 0.411 4.938 4.527 -0.000 0.000 0.319 172 F C -0.795 174.816 175.800 -0.314 0.000 1.154 172 F CA -0.783 57.210 58.000 -0.011 0.000 0.931 172 F CB 2.078 41.104 39.000 0.043 0.000 1.198 172 F HN 0.583 nan 8.300 nan 0.000 0.444 173 K N 4.462 124.256 120.400 -1.010 0.000 2.205 173 K HA 0.560 4.880 4.320 -0.000 0.000 0.279 173 K C -0.458 175.611 176.600 -0.884 0.000 1.027 173 K CA -0.083 55.449 56.287 -1.260 0.000 0.932 173 K CB 1.078 32.886 32.500 -1.155 0.000 1.032 173 K HN 0.824 nan 8.250 nan 0.000 0.466 174 T N 0.129 114.345 114.554 -0.563 0.000 2.742 174 T HA 0.316 4.666 4.350 -0.000 0.000 0.282 174 T C 0.058 174.682 174.700 -0.127 0.000 1.025 174 T CA -0.892 61.056 62.100 -0.253 0.000 1.020 174 T CB 0.958 69.793 68.868 -0.056 0.000 1.317 174 T HN 0.621 nan 8.240 nan 0.000 0.538 175 N N -0.016 118.706 118.700 0.038 0.000 2.273 175 N HA 0.431 5.171 4.740 -0.000 0.000 0.231 175 N C -1.275 174.267 175.510 0.054 0.000 1.134 175 N CA -0.349 52.716 53.050 0.026 0.000 0.856 175 N CB 0.433 38.942 38.487 0.037 0.000 1.068 175 N HN 0.555 nan 8.380 nan 0.000 0.510 176 D N -0.635 119.816 120.400 0.085 0.000 2.623 176 D HA 0.436 5.075 4.640 -0.000 0.000 0.241 176 D C -1.033 175.329 176.300 0.105 0.000 1.241 176 D CA -0.607 53.439 54.000 0.077 0.000 0.788 176 D CB 1.344 42.206 40.800 0.103 0.000 1.413 176 D HN 0.073 nan 8.370 nan 0.000 0.429 177 A N 1.452 124.318 122.820 0.077 0.000 2.511 177 A HA 0.360 4.680 4.320 -0.000 0.000 0.242 177 A C -0.102 177.580 177.584 0.163 0.000 1.069 177 A CA 0.050 52.156 52.037 0.116 0.000 0.763 177 A CB 0.019 19.081 19.000 0.103 0.000 1.001 177 A HN 0.419 nan 8.150 nan 0.000 0.498 178 I N 3.917 124.591 120.570 0.173 0.000 2.291 178 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 178 I C 1.301 177.534 176.117 0.195 0.000 1.050 178 I CA 0.280 61.695 61.300 0.190 0.000 1.245 178 I CB -0.018 38.035 38.000 0.088 0.000 1.405 178 I HN 0.806 nan 8.210 nan 0.000 0.478 179 T N 0.416 115.100 114.554 0.217 0.000 3.001 179 T HA 0.137 4.487 4.350 -0.000 0.000 0.251 179 T C 0.748 175.573 174.700 0.209 0.000 1.040 179 T CA -0.165 62.072 62.100 0.228 0.000 0.985 179 T CB 0.146 69.134 68.868 0.200 0.000 1.011 179 T HN 0.516 nan 8.240 nan 0.000 0.509 180 S N 0.876 116.700 115.700 0.207 0.000 2.621 180 S HA 0.854 5.324 4.470 -0.000 0.000 0.302 180 S C 0.139 174.845 174.600 0.178 0.000 1.093 180 S CA -0.855 57.459 58.200 0.190 0.000 1.017 180 S CB 1.492 64.813 63.200 0.201 0.000 1.077 180 S HN 0.564 nan 8.310 nan 0.000 0.517 181 A N 0.949 123.861 122.820 0.154 0.000 2.346 181 A HA 0.716 5.036 4.320 -0.000 0.000 0.252 181 A C 0.630 178.312 177.584 0.163 0.000 1.089 181 A CA -0.140 51.978 52.037 0.136 0.000 0.797 181 A CB -0.521 18.547 19.000 0.114 0.000 1.047 181 A HN 1.509 nan 8.150 nan 0.000 0.494 182 A N 0.248 123.153 122.820 0.142 0.000 2.252 182 A HA 0.693 5.013 4.320 -0.000 0.000 0.305 182 A C 0.346 178.017 177.584 0.146 0.000 1.097 182 A CA -0.270 51.867 52.037 0.166 0.000 0.849 182 A CB 0.495 19.546 19.000 0.086 0.000 1.142 182 A HN 0.925 nan 8.150 nan 0.000 0.499 183 S N -0.221 115.578 115.700 0.165 0.000 2.536 183 S HA 0.675 5.145 4.470 -0.000 0.000 0.298 183 S C -0.878 173.812 174.600 0.151 0.000 1.083 183 S CA -0.395 57.908 58.200 0.172 0.000 0.995 183 S CB 1.115 64.440 63.200 0.209 0.000 1.058 183 S HN 0.467 nan 8.310 nan 0.000 0.488 184 I N 2.259 122.908 120.570 0.132 0.000 2.436 184 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 184 I C 0.762 176.964 176.117 0.142 0.000 1.010 184 I CA -0.387 60.959 61.300 0.076 0.000 1.098 184 I CB 0.973 39.002 38.000 0.047 0.000 1.266 184 I HN 0.745 nan 8.210 nan 0.000 0.434 185 G N 4.391 113.294 108.800 0.173 0.000 2.502 185 G HA2 0.320 4.280 3.960 -0.000 0.000 0.305 185 G HA3 0.320 4.280 3.960 -0.000 0.000 0.305 185 G C 0.711 175.673 174.900 0.104 0.000 1.190 185 G CA -0.345 44.870 45.100 0.192 0.000 0.933 185 G HN 0.507 nan 8.290 nan 0.000 0.503 186 K N -0.242 120.214 120.400 0.094 0.000 2.280 186 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 186 K C 1.668 178.301 176.600 0.053 0.000 1.047 186 K CA 1.187 57.516 56.287 0.069 0.000 0.942 186 K CB -0.040 32.499 32.500 0.065 0.000 0.739 186 K HN 0.654 nan 8.250 nan 0.000 0.457 187 D N -0.645 119.787 120.400 0.054 0.000 2.347 187 D HA -0.056 4.583 4.640 -0.000 0.000 0.215 187 D C 1.045 177.346 176.300 0.001 0.000 0.976 187 D CA 1.216 55.233 54.000 0.030 0.000 0.884 187 D CB 0.227 41.049 40.800 0.036 0.000 0.915 187 D HN 0.303 nan 8.370 nan 0.000 0.526 188 G N -0.860 107.937 108.800 -0.004 0.000 2.194 188 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.236 188 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.236 188 G C 0.554 175.377 174.900 -0.128 0.000 0.987 188 G CA 0.300 45.384 45.100 -0.027 0.000 0.635 188 G HN 0.395 nan 8.290 nan 0.000 0.520 189 T N 1.483 115.914 114.554 -0.204 0.000 2.940 189 T HA 0.450 4.800 4.350 -0.000 0.000 0.309 189 T C 0.439 174.742 174.700 -0.662 0.000 1.056 189 T CA 0.567 62.384 62.100 -0.472 0.000 1.137 189 T CB 1.181 69.690 68.868 -0.599 0.000 0.976 189 T HN 0.322 nan 8.240 nan 0.000 0.547 190 I N 3.386 123.529 120.570 -0.712 0.000 2.321 190 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 190 I C -0.659 175.084 176.117 -0.624 0.000 0.998 190 I CA -0.528 60.417 61.300 -0.592 0.000 1.227 190 I CB 0.625 38.308 38.000 -0.528 0.000 1.368 190 I HN 0.521 nan 8.210 nan 0.000 0.466 191 Y N 7.350 127.587 120.300 -0.104 0.000 2.352 191 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 191 Y C -0.179 175.773 175.900 0.087 0.000 0.992 191 Y CA -0.934 57.106 58.100 -0.100 0.000 1.100 191 Y CB 1.304 39.709 38.460 -0.093 0.000 1.192 191 Y HN 0.514 nan 8.280 nan 0.000 0.458 192 F N -0.462 119.561 119.950 0.121 0.000 2.817 192 F HA 0.960 5.486 4.527 -0.000 0.000 0.317 192 F C -0.859 175.071 175.800 0.217 0.000 1.168 192 F CA -1.481 56.604 58.000 0.141 0.000 0.911 192 F CB 1.244 40.300 39.000 0.093 0.000 1.337 192 F HN 0.615 nan 8.300 nan 0.000 0.464 193 G N -0.235 108.789 108.800 0.374 0.000 2.612 193 G HA2 0.676 4.636 3.960 -0.000 0.000 0.298 193 G HA3 0.676 4.636 3.960 -0.000 0.000 0.298 193 G C -1.335 173.862 174.900 0.495 0.000 1.336 193 G CA -0.242 45.026 45.100 0.279 0.000 0.953 193 G HN 1.467 nan 8.290 nan 0.000 0.482 194 S N -0.600 115.381 115.700 0.468 0.000 4.340 194 S HA 0.246 4.716 4.470 -0.000 0.000 0.177 194 S C 1.159 176.008 174.600 0.415 0.000 1.243 194 S CA 0.792 59.258 58.200 0.445 0.000 1.127 194 S CB 0.059 63.540 63.200 0.468 0.000 2.035 194 S HN 0.583 nan 8.310 nan 0.000 0.741 195 D N 2.441 123.079 120.400 0.396 0.000 2.263 195 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 195 D C 0.653 177.146 176.300 0.321 0.000 0.971 195 D CA 1.291 55.496 54.000 0.342 0.000 0.867 195 D CB -0.187 40.757 40.800 0.240 0.000 0.929 195 D HN 0.781 nan 8.370 nan 0.000 0.492 196 K N -1.493 119.042 120.400 0.225 0.000 2.614 196 K HA 0.440 4.760 4.320 -0.000 0.000 0.293 196 K C -1.422 175.073 176.600 -0.174 0.000 1.045 196 K CA -0.994 55.308 56.287 0.025 0.000 0.880 196 K CB 1.427 33.835 32.500 -0.154 0.000 1.552 196 K HN -0.191 nan 8.250 nan 0.000 0.404 197 V N 1.486 121.279 119.914 -0.202 0.000 2.546 197 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 197 V C -1.133 174.713 176.094 -0.413 0.000 1.050 197 V CA -0.102 62.106 62.300 -0.154 0.000 0.981 197 V CB 0.064 31.946 31.823 0.099 0.000 0.990 197 V HN 0.560 nan 8.190 nan 0.000 0.474 198 Y N 1.821 121.865 120.300 -0.427 0.000 2.499 198 Y HA 0.732 5.282 4.550 -0.000 0.000 0.347 198 Y C 0.192 175.641 175.900 -0.752 0.000 0.987 198 Y CA -0.827 56.905 58.100 -0.613 0.000 1.044 198 Y CB 2.196 40.081 38.460 -0.958 0.000 1.245 198 Y HN 0.637 nan 8.280 nan 0.000 0.461 199 A N 3.506 125.853 122.820 -0.790 0.000 2.363 199 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 199 A C -1.477 175.578 177.584 -0.881 0.000 1.237 199 A CA -0.435 50.943 52.037 -1.099 0.000 0.773 199 A CB -0.053 17.677 19.000 -2.117 0.000 1.153 199 A HN 0.568 nan 8.150 nan 0.000 0.473 200 I N 1.873 122.002 120.570 -0.734 0.000 2.460 200 I HA 0.268 4.438 4.170 -0.000 0.000 0.298 200 I C 0.307 176.101 176.117 -0.539 0.000 0.989 200 I CA -0.281 60.628 61.300 -0.652 0.000 1.173 200 I CB 1.824 39.426 38.000 -0.664 0.000 1.338 200 I HN 0.699 nan 8.210 nan 0.000 0.456 201 N N 6.272 124.697 118.700 -0.458 0.000 2.424 201 N HA 0.197 4.937 4.740 -0.000 0.000 0.257 201 N C -1.884 173.455 175.510 -0.286 0.000 1.250 201 N CA -0.877 51.974 53.050 -0.332 0.000 0.946 201 N CB 0.199 38.530 38.487 -0.260 0.000 1.175 201 N HN 0.365 nan 8.380 nan 0.000 0.477 202 P HA -0.160 nan 4.420 nan 0.000 0.218 202 P C 0.010 177.341 177.300 0.052 0.000 1.146 202 P CA 1.170 64.297 63.100 0.044 0.000 0.813 202 P CB 0.032 31.764 31.700 0.052 0.000 0.778 203 D N -2.431 117.856 120.400 -0.187 0.000 2.340 203 D HA 0.115 4.755 4.640 -0.000 0.000 0.220 203 D C 1.362 177.131 176.300 -0.886 0.000 1.039 203 D CA 0.548 54.369 54.000 -0.298 0.000 0.866 203 D CB -0.926 39.763 40.800 -0.186 0.000 0.913 203 D HN 0.187 nan 8.370 nan 0.000 0.523 204 G N -0.737 107.247 108.800 -1.361 0.000 2.157 204 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.239 204 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.239 204 G C 0.253 174.662 174.900 -0.817 0.000 0.982 204 G CA 0.233 44.131 45.100 -2.003 0.000 0.650 204 G HN 0.439 nan 8.290 nan 0.000 0.527 205 T N 0.950 115.181 114.554 -0.538 0.000 2.817 205 T HA 0.456 4.806 4.350 -0.000 0.000 0.293 205 T C 0.256 174.776 174.700 -0.301 0.000 0.964 205 T CA -0.082 61.852 62.100 -0.277 0.000 1.085 205 T CB 1.939 70.688 68.868 -0.198 0.000 0.921 205 T HN 0.407 nan 8.240 nan 0.000 0.502 206 E N 2.694 122.806 120.200 -0.147 0.000 2.299 206 E HA 0.062 4.412 4.350 -0.000 0.000 0.272 206 E C 0.943 177.443 176.600 -0.168 0.000 1.043 206 E CA -0.186 56.085 56.400 -0.215 0.000 0.895 206 E CB 0.529 30.296 29.700 0.112 0.000 1.011 206 E HN 0.610 nan 8.360 nan 0.000 0.432 207 K N 5.629 125.842 120.400 -0.311 0.000 2.137 207 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 207 K C -0.109 176.484 176.600 -0.011 0.000 1.052 207 K CA 0.991 57.141 56.287 -0.227 0.000 0.961 207 K CB 0.232 32.481 32.500 -0.419 0.000 0.741 207 K HN 0.656 nan 8.250 nan 0.000 0.452 208 W N -0.547 120.731 121.300 -0.036 0.000 3.027 208 W HA 0.190 4.850 4.660 -0.000 0.000 0.363 208 W C -2.176 174.336 176.519 -0.012 0.000 1.029 208 W CA -1.056 56.285 57.345 -0.008 0.000 1.062 208 W CB -0.329 29.123 29.460 -0.012 0.000 1.483 208 W HN -0.029 nan 8.180 nan 0.000 0.553 209 N N 0.496 119.526 118.700 0.551 0.000 2.416 209 N HA 0.768 5.508 4.740 -0.000 0.000 0.276 209 N C -2.388 173.328 175.510 0.342 0.000 1.261 209 N CA -0.480 52.736 53.050 0.277 0.000 0.790 209 N CB 3.353 41.774 38.487 -0.110 0.000 1.554 209 N HN 0.451 nan 8.380 nan 0.000 0.481 210 F N 0.952 120.901 119.950 -0.001 0.000 2.588 210 F HA 0.378 4.905 4.527 -0.000 0.000 0.318 210 F C -1.898 173.824 175.800 -0.131 0.000 1.155 210 F CA -0.877 57.067 58.000 -0.094 0.000 0.967 210 F CB 1.393 40.305 39.000 -0.148 0.000 1.236 210 F HN 0.546 nan 8.300 nan 0.000 0.455 211 Y N 5.884 125.657 120.300 -0.879 0.000 2.404 211 Y HA 0.599 5.149 4.550 -0.000 0.000 0.344 211 Y C 0.094 175.434 175.900 -0.934 0.000 0.970 211 Y CA -0.993 56.705 58.100 -0.670 0.000 1.180 211 Y CB 1.375 39.548 38.460 -0.477 0.000 1.138 211 Y HN 0.702 nan 8.280 nan 0.000 0.510 212 A N 4.841 127.051 122.820 -1.016 0.000 2.648 212 A HA 0.416 4.736 4.320 -0.000 0.000 0.269 212 A C 1.584 178.585 177.584 -0.972 0.000 1.392 212 A CA 0.278 51.640 52.037 -1.126 0.000 1.019 212 A CB -1.563 17.066 19.000 -0.619 0.000 1.009 212 A HN 1.714 nan 8.150 nan 0.000 0.565 213 G N -1.714 106.235 108.800 -1.418 0.000 2.166 213 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 213 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 213 G C -0.063 174.516 174.900 -0.535 0.000 0.986 213 G CA 0.956 45.539 45.100 -0.861 0.000 0.683 213 G HN 1.144 nan 8.290 nan 0.000 0.527 214 Y N -2.469 117.292 120.300 -0.898 0.000 2.786 214 Y HA 0.393 4.943 4.550 -0.000 0.000 0.365 214 Y C -0.225 175.547 175.900 -0.213 0.000 1.171 214 Y CA -1.078 56.758 58.100 -0.440 0.000 1.214 214 Y CB 0.189 38.348 38.460 -0.502 0.000 1.411 214 Y HN 0.553 nan 8.280 nan 0.000 0.485 215 W N 1.799 123.312 121.300 0.354 0.000 2.148 215 W HA 0.578 5.238 4.660 -0.000 0.000 0.347 215 W C -0.676 175.983 176.519 0.232 0.000 1.288 215 W CA -0.330 57.181 57.345 0.277 0.000 1.252 215 W CB -0.314 29.291 29.460 0.242 0.000 1.156 215 W HN 0.398 nan 8.180 nan 0.000 0.580 216 T N 2.252 117.071 114.554 0.442 0.000 2.837 216 T HA 0.327 4.677 4.350 -0.000 0.000 0.285 216 T C 0.602 175.517 174.700 0.359 0.000 0.984 216 T CA -0.437 61.847 62.100 0.307 0.000 1.049 216 T CB 1.199 70.199 68.868 0.220 0.000 0.947 216 T HN 0.768 nan 8.240 nan 0.000 0.472 217 V N 0.229 120.316 119.914 0.288 0.000 3.276 217 V HA 0.408 4.528 4.120 -0.000 0.000 0.319 217 V C 0.346 176.561 176.094 0.201 0.000 1.476 217 V CA -0.239 62.219 62.300 0.264 0.000 1.097 217 V CB -0.331 31.659 31.823 0.277 0.000 0.988 217 V HN 0.904 nan 8.190 nan 0.000 0.473 218 T N -1.501 113.163 114.554 0.182 0.000 2.916 218 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 218 T C -0.340 174.457 174.700 0.162 0.000 1.064 218 T CA -0.879 61.315 62.100 0.157 0.000 1.011 218 T CB 2.254 71.200 68.868 0.130 0.000 1.152 218 T HN 0.405 nan 8.240 nan 0.000 0.510 219 R N 1.274 121.864 120.500 0.150 0.000 2.490 219 R HA 0.424 4.764 4.340 -0.000 0.000 0.280 219 R C -2.569 173.808 176.300 0.129 0.000 1.077 219 R CA -1.513 54.678 56.100 0.152 0.000 1.065 219 R CB 0.059 30.444 30.300 0.141 0.000 1.003 219 R HN 0.440 nan 8.270 nan 0.000 0.470 220 P HA 0.119 nan 4.420 nan 0.000 0.278 220 P C -1.210 176.128 177.300 0.063 0.000 1.238 220 P CA -0.253 62.889 63.100 0.070 0.000 0.794 220 P CB 1.222 32.945 31.700 0.039 0.000 0.955 221 A N 3.455 126.314 122.820 0.066 0.000 2.276 221 A HA 0.585 4.905 4.320 -0.000 0.000 0.316 221 A C -0.305 177.308 177.584 0.049 0.000 1.229 221 A CA -0.644 51.455 52.037 0.103 0.000 0.851 221 A CB -0.144 18.959 19.000 0.172 0.000 1.165 221 A HN 0.468 nan 8.150 nan 0.000 0.513 222 I N 3.131 123.717 120.570 0.027 0.000 2.328 222 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 222 I C 0.868 177.013 176.117 0.046 0.000 1.012 222 I CA -0.279 60.988 61.300 -0.055 0.000 1.195 222 I CB 1.569 39.540 38.000 -0.048 0.000 1.350 222 I HN 0.738 nan 8.210 nan 0.000 0.464 223 S N 4.586 120.312 115.700 0.044 0.000 2.624 223 S HA 0.228 4.698 4.470 -0.000 0.000 0.263 223 S C 1.048 175.686 174.600 0.064 0.000 1.287 223 S CA -0.586 57.686 58.200 0.121 0.000 0.990 223 S CB 1.306 64.629 63.200 0.206 0.000 0.950 223 S HN 0.564 nan 8.310 nan 0.000 0.561 224 E N 1.398 121.647 120.200 0.082 0.000 2.085 224 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 224 E C 1.236 177.864 176.600 0.047 0.000 0.994 224 E CA 1.823 58.263 56.400 0.067 0.000 0.801 224 E CB -0.631 29.112 29.700 0.071 0.000 0.743 224 E HN 0.965 nan 8.360 nan 0.000 0.453 225 D N -1.098 119.324 120.400 0.037 0.000 2.336 225 D HA 0.088 4.728 4.640 -0.000 0.000 0.229 225 D C 1.200 177.495 176.300 -0.008 0.000 1.061 225 D CA 0.750 54.762 54.000 0.019 0.000 0.875 225 D CB 0.125 40.937 40.800 0.020 0.000 0.904 225 D HN 0.214 nan 8.370 nan 0.000 0.525 226 G N -0.822 107.966 108.800 -0.021 0.000 2.175 226 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 226 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 226 G C 0.422 175.229 174.900 -0.155 0.000 0.982 226 G CA 0.175 45.249 45.100 -0.043 0.000 0.641 226 G HN 0.438 nan 8.290 nan 0.000 0.527 227 T N 1.511 115.928 114.554 -0.228 0.000 2.870 227 T HA 0.502 4.852 4.350 -0.000 0.000 0.300 227 T C 0.396 174.704 174.700 -0.653 0.000 0.989 227 T CA 0.431 62.254 62.100 -0.461 0.000 1.139 227 T CB 1.156 69.705 68.868 -0.531 0.000 0.920 227 T HN 0.303 nan 8.240 nan 0.000 0.537 228 I N 3.811 123.966 120.570 -0.692 0.000 2.336 228 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 228 I C -0.530 175.172 176.117 -0.691 0.000 0.991 228 I CA -0.545 60.380 61.300 -0.624 0.000 1.227 228 I CB 0.692 38.390 38.000 -0.502 0.000 1.366 228 I HN 0.570 nan 8.210 nan 0.000 0.466 229 Y N 5.512 125.674 120.300 -0.229 0.000 2.352 229 Y HA 0.689 5.239 4.550 -0.000 0.000 0.339 229 Y C -0.019 175.806 175.900 -0.125 0.000 0.992 229 Y CA -1.146 56.832 58.100 -0.203 0.000 1.100 229 Y CB 1.840 40.220 38.460 -0.133 0.000 1.192 229 Y HN 0.368 nan 8.280 nan 0.000 0.458 230 V N -0.332 119.607 119.914 0.042 0.000 2.686 230 V HA 0.723 4.843 4.120 -0.000 0.000 0.306 230 V C -0.244 175.883 176.094 0.056 0.000 1.065 230 V CA -0.866 61.465 62.300 0.051 0.000 0.894 230 V CB 1.206 33.052 31.823 0.039 0.000 1.004 230 V HN 0.789 nan 8.190 nan 0.000 0.424 231 T N 1.374 115.931 114.554 0.005 0.000 2.847 231 T HA 0.746 5.095 4.350 -0.000 0.000 0.279 231 T C 0.184 174.889 174.700 0.009 0.000 0.984 231 T CA -0.146 61.899 62.100 -0.091 0.000 0.988 231 T CB 1.570 70.354 68.868 -0.140 0.000 1.040 231 T HN 1.487 nan 8.240 nan 0.000 0.528 232 S N -0.004 115.686 115.700 -0.017 0.000 2.546 232 S HA 0.409 4.879 4.470 -0.000 0.000 0.274 232 S C 0.642 175.165 174.600 -0.130 0.000 1.121 232 S CA -0.929 57.268 58.200 -0.005 0.000 0.887 232 S CB 1.015 64.312 63.200 0.162 0.000 1.094 232 S HN 0.555 nan 8.310 nan 0.000 0.474 233 L N 2.982 124.028 121.223 -0.295 0.000 2.450 233 L HA 0.032 4.372 4.340 -0.000 0.000 0.224 233 L C 1.711 178.256 176.870 -0.542 0.000 1.149 233 L CA 1.509 56.017 54.840 -0.552 0.000 0.816 233 L CB -1.486 39.912 42.059 -1.101 0.000 0.932 233 L HN 0.853 nan 8.230 nan 0.000 0.449 234 D N -1.137 119.105 120.400 -0.263 0.000 2.336 234 D HA 0.056 4.695 4.640 -0.000 0.000 0.229 234 D C 1.505 177.812 176.300 0.013 0.000 1.061 234 D CA 0.790 54.770 54.000 -0.035 0.000 0.875 234 D CB 0.086 40.977 40.800 0.151 0.000 0.904 234 D HN 0.282 nan 8.370 nan 0.000 0.525 235 G N -0.375 108.373 108.800 -0.088 0.000 2.175 235 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 235 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 235 G C -0.076 174.633 174.900 -0.319 0.000 0.982 235 G CA 0.176 45.171 45.100 -0.175 0.000 0.641 235 G HN 0.587 nan 8.290 nan 0.000 0.527 236 H N -1.096 117.818 119.070 -0.260 0.000 2.525 236 H HA 0.730 5.286 4.556 -0.000 0.000 0.340 236 H C -0.035 175.013 175.328 -0.468 0.000 1.168 236 H CA -0.595 55.200 56.048 -0.422 0.000 1.247 236 H CB 1.808 31.121 29.762 -0.748 0.000 1.568 236 H HN 0.325 nan 8.280 nan 0.000 0.536 237 L N 2.469 123.498 121.223 -0.323 0.000 2.287 237 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 237 L C -1.709 175.065 176.870 -0.161 0.000 1.022 237 L CA -0.413 54.246 54.840 -0.303 0.000 0.814 237 L CB 0.041 41.911 42.059 -0.314 0.000 1.217 237 L HN 0.503 nan 8.230 nan 0.000 0.420 238 Y N 3.678 123.926 120.300 -0.087 0.000 2.409 238 Y HA 0.767 5.317 4.550 -0.000 0.000 0.339 238 Y C 0.290 175.919 175.900 -0.453 0.000 1.033 238 Y CA -0.506 57.477 58.100 -0.196 0.000 1.094 238 Y CB 2.062 40.448 38.460 -0.123 0.000 1.210 238 Y HN 0.760 nan 8.280 nan 0.000 0.456 239 A N 4.429 126.827 122.820 -0.702 0.000 2.303 239 A HA 0.790 5.109 4.320 -0.000 0.000 0.320 239 A C -1.285 175.766 177.584 -0.889 0.000 1.192 239 A CA -0.595 50.812 52.037 -1.050 0.000 0.821 239 A CB 0.389 18.145 19.000 -2.074 0.000 1.188 239 A HN 0.537 nan 8.150 nan 0.000 0.492 240 I N 2.040 122.105 120.570 -0.842 0.000 2.433 240 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 240 I C 0.105 175.825 176.117 -0.662 0.000 1.001 240 I CA -0.805 59.992 61.300 -0.838 0.000 1.119 240 I CB 1.241 38.699 38.000 -0.903 0.000 1.289 240 I HN 0.736 nan 8.210 nan 0.000 0.438 241 N N 6.658 125.011 118.700 -0.579 0.000 2.467 241 N HA 0.199 4.938 4.740 -0.000 0.000 0.262 241 N C -1.685 173.610 175.510 -0.357 0.000 1.234 241 N CA -0.950 51.859 53.050 -0.403 0.000 0.952 241 N CB 0.717 39.016 38.487 -0.315 0.000 1.158 241 N HN 0.352 nan 8.380 nan 0.000 0.463 242 P HA -0.179 nan 4.420 nan 0.000 0.217 242 P C -0.013 177.323 177.300 0.061 0.000 1.148 242 P CA 1.254 64.368 63.100 0.023 0.000 0.828 242 P CB 0.028 31.744 31.700 0.028 0.000 0.783 243 D N -2.662 117.636 120.400 -0.170 0.000 2.328 243 D HA 0.136 4.776 4.640 -0.000 0.000 0.226 243 D C 1.427 177.304 176.300 -0.705 0.000 1.066 243 D CA 0.519 54.386 54.000 -0.222 0.000 0.861 243 D CB -0.858 39.857 40.800 -0.143 0.000 0.912 243 D HN 0.206 nan 8.370 nan 0.000 0.521 244 G N 0.021 107.996 108.800 -1.376 0.000 2.241 244 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 244 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 244 G C 0.624 174.976 174.900 -0.914 0.000 0.998 244 G CA 0.433 44.372 45.100 -1.935 0.000 0.621 244 G HN 0.806 nan 8.290 nan 0.000 0.519 245 T N -0.938 113.270 114.554 -0.577 0.000 2.898 245 T HA 0.491 4.841 4.350 -0.000 0.000 0.301 245 T C 0.222 174.671 174.700 -0.419 0.000 1.049 245 T CA 0.407 62.302 62.100 -0.342 0.000 1.095 245 T CB 2.036 70.770 68.868 -0.222 0.000 0.976 245 T HN 0.514 nan 8.240 nan 0.000 0.539 246 E N 0.884 120.933 120.200 -0.253 0.000 2.290 246 E HA 0.132 4.482 4.350 -0.000 0.000 0.277 246 E C 0.885 177.343 176.600 -0.236 0.000 1.035 246 E CA -0.473 55.748 56.400 -0.298 0.000 0.873 246 E CB 0.691 30.404 29.700 0.022 0.000 1.029 246 E HN 0.799 nan 8.360 nan 0.000 0.419 247 K N 5.445 125.626 120.400 -0.365 0.000 2.098 247 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 247 K C -0.146 176.434 176.600 -0.033 0.000 1.051 247 K CA 0.941 57.069 56.287 -0.266 0.000 0.957 247 K CB 0.259 32.473 32.500 -0.476 0.000 0.738 247 K HN 0.635 nan 8.250 nan 0.000 0.447 248 W N -0.458 120.818 121.300 -0.039 0.000 2.946 248 W HA 0.243 4.903 4.660 -0.000 0.000 0.364 248 W C -1.923 174.604 176.519 0.014 0.000 1.134 248 W CA -1.043 56.303 57.345 0.001 0.000 1.140 248 W CB 0.043 29.510 29.460 0.010 0.000 1.463 248 W HN -0.097 nan 8.180 nan 0.000 0.564 249 R N 0.647 121.447 120.500 0.500 0.000 2.740 249 R HA 0.826 5.166 4.340 -0.000 0.000 0.273 249 R C -2.526 173.985 176.300 0.351 0.000 0.998 249 R CA -0.820 55.430 56.100 0.251 0.000 0.900 249 R CB 2.890 33.101 30.300 -0.148 0.000 1.223 249 R HN 0.417 nan 8.270 nan 0.000 0.466 250 F N 2.179 122.184 119.950 0.091 0.000 2.496 250 F HA 0.411 4.938 4.527 -0.000 0.000 0.341 250 F C -0.556 175.114 175.800 -0.217 0.000 1.134 250 F CA -0.757 57.221 58.000 -0.036 0.000 0.968 250 F CB 1.728 40.709 39.000 -0.032 0.000 1.205 250 F HN 0.620 nan 8.300 nan 0.000 0.436 251 K N 3.182 123.148 120.400 -0.723 0.000 2.218 251 K HA 0.311 4.631 4.320 -0.000 0.000 0.276 251 K C 0.523 176.641 176.600 -0.802 0.000 1.022 251 K CA 0.477 56.200 56.287 -0.940 0.000 0.946 251 K CB 1.233 33.264 32.500 -0.782 0.000 1.000 251 K HN 0.804 nan 8.250 nan 0.000 0.468 252 T N -0.230 113.964 114.554 -0.600 0.000 2.964 252 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 252 T C 1.228 175.778 174.700 -0.249 0.000 0.982 252 T CA 0.513 62.367 62.100 -0.410 0.000 0.959 252 T CB 0.246 68.868 68.868 -0.411 0.000 1.141 252 T HN 0.823 nan 8.240 nan 0.000 0.494 253 G N 1.693 110.329 108.800 -0.273 0.000 2.179 253 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.260 253 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.260 253 G C -0.131 174.736 174.900 -0.055 0.000 0.977 253 G CA 0.214 45.225 45.100 -0.148 0.000 0.641 253 G HN 0.661 nan 8.290 nan 0.000 0.533 254 K N 0.656 121.035 120.400 -0.035 0.000 2.397 254 K HA 0.375 4.695 4.320 -0.000 0.000 0.253 254 K C 0.666 177.301 176.600 0.057 0.000 0.932 254 K CA -0.878 55.467 56.287 0.097 0.000 0.795 254 K CB 1.751 34.348 32.500 0.161 0.000 1.159 254 K HN 0.654 nan 8.250 nan 0.000 0.424 255 R N 2.229 122.736 120.500 0.012 0.000 2.585 255 R HA 0.140 4.480 4.340 -0.000 0.000 0.275 255 R C -0.078 176.235 176.300 0.022 0.000 1.018 255 R CA -0.021 56.025 56.100 -0.089 0.000 1.072 255 R CB 0.030 30.183 30.300 -0.244 0.000 0.953 255 R HN 0.262 nan 8.270 nan 0.000 0.419 256 I N 2.876 123.425 120.570 -0.034 0.000 2.339 256 I HA 0.134 4.303 4.170 -0.000 0.000 0.290 256 I C 0.448 176.577 176.117 0.020 0.000 0.994 256 I CA -0.518 60.803 61.300 0.036 0.000 1.191 256 I CB 1.386 39.369 38.000 -0.028 0.000 1.343 256 I HN 0.864 nan 8.210 nan 0.000 0.458 257 E N 2.974 123.224 120.200 0.082 0.000 2.538 257 E HA 0.094 4.444 4.350 -0.000 0.000 0.207 257 E C -0.009 176.665 176.600 0.124 0.000 1.002 257 E CA -0.069 56.380 56.400 0.083 0.000 0.952 257 E CB 0.754 30.507 29.700 0.088 0.000 1.031 257 E HN 0.708 nan 8.360 nan 0.000 0.476 258 S N -0.885 114.906 115.700 0.153 0.000 2.634 258 S HA 0.556 5.026 4.470 -0.000 0.000 0.296 258 S C -0.028 174.673 174.600 0.168 0.000 1.104 258 S CA -0.957 57.348 58.200 0.175 0.000 0.920 258 S CB 1.987 65.325 63.200 0.230 0.000 1.111 258 S HN -0.119 nan 8.310 nan 0.000 0.493 259 S N 2.897 118.691 115.700 0.156 0.000 2.603 259 S HA 0.530 5.000 4.470 -0.000 0.000 0.268 259 S C -2.191 172.516 174.600 0.178 0.000 1.317 259 S CA -0.772 57.513 58.200 0.141 0.000 1.012 259 S CB 0.238 63.512 63.200 0.123 0.000 0.926 259 S HN 0.713 nan 8.310 nan 0.000 0.539 260 P HA 0.450 nan 4.420 nan 0.000 0.281 260 P C -1.139 176.253 177.300 0.154 0.000 1.264 260 P CA -0.483 62.746 63.100 0.216 0.000 0.824 260 P CB 1.114 32.902 31.700 0.148 0.000 1.092 261 V N 1.925 121.939 119.914 0.167 0.000 2.789 261 V HA 0.435 4.555 4.120 -0.000 0.000 0.311 261 V C -0.892 175.283 176.094 0.135 0.000 1.073 261 V CA -1.154 61.211 62.300 0.108 0.000 0.921 261 V CB 1.777 33.621 31.823 0.034 0.000 1.009 261 V HN 0.258 nan 8.190 nan 0.000 0.426 262 I N 5.646 126.269 120.570 0.088 0.000 2.336 262 I HA 0.502 4.671 4.170 -0.000 0.000 0.292 262 I C 1.017 177.208 176.117 0.123 0.000 0.991 262 I CA 0.114 61.462 61.300 0.079 0.000 1.227 262 I CB 0.818 38.857 38.000 0.064 0.000 1.366 262 I HN 0.760 nan 8.210 nan 0.000 0.466 263 G N 4.615 113.541 108.800 0.211 0.000 2.563 263 G HA2 0.117 4.077 3.960 -0.000 0.000 0.283 263 G HA3 0.117 4.077 3.960 -0.000 0.000 0.283 263 G C 0.717 175.680 174.900 0.104 0.000 1.309 263 G CA -0.444 44.772 45.100 0.194 0.000 1.022 263 G HN 0.659 nan 8.290 nan 0.000 0.501 264 N N -0.454 118.286 118.700 0.067 0.000 2.512 264 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 264 N C 1.871 177.413 175.510 0.054 0.000 1.073 264 N CA 1.423 54.502 53.050 0.049 0.000 0.911 264 N CB 0.093 38.590 38.487 0.017 0.000 0.964 264 N HN 0.579 nan 8.380 nan 0.000 0.447 265 T N -2.648 111.946 114.554 0.068 0.000 3.145 265 T HA 0.146 4.496 4.350 -0.000 0.000 0.255 265 T C 0.023 174.746 174.700 0.038 0.000 1.039 265 T CA -0.354 61.779 62.100 0.056 0.000 0.928 265 T CB 0.362 69.271 68.868 0.068 0.000 1.029 265 T HN -0.062 nan 8.240 nan 0.000 0.554 266 D N 0.114 120.539 120.400 0.042 0.000 2.946 266 D HA -0.134 4.505 4.640 -0.000 0.000 0.202 266 D C -0.107 176.156 176.300 -0.061 0.000 1.068 266 D CA 1.298 55.313 54.000 0.024 0.000 1.011 266 D CB -2.042 38.785 40.800 0.046 0.000 1.105 266 D HN 0.496 nan 8.370 nan 0.000 0.425 267 T N 0.978 115.469 114.554 -0.105 0.000 2.926 267 T HA 0.363 4.713 4.350 -0.000 0.000 0.307 267 T C 0.783 175.200 174.700 -0.472 0.000 1.059 267 T CA 0.005 61.894 62.100 -0.352 0.000 1.122 267 T CB 0.912 69.489 68.868 -0.484 0.000 0.972 267 T HN 0.014 nan 8.240 nan 0.000 0.545 268 I N 2.995 123.195 120.570 -0.617 0.000 2.355 268 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 268 I C -0.718 175.105 176.117 -0.489 0.000 0.999 268 I CA -0.567 60.446 61.300 -0.478 0.000 1.163 268 I CB 0.707 38.385 38.000 -0.537 0.000 1.316 268 I HN 0.533 nan 8.210 nan 0.000 0.454 269 Y N 6.785 127.052 120.300 -0.055 0.000 2.446 269 Y HA 0.793 5.343 4.550 -0.000 0.000 0.338 269 Y C -0.127 175.934 175.900 0.268 0.000 1.055 269 Y CA -0.933 57.157 58.100 -0.016 0.000 1.101 269 Y CB 1.571 40.075 38.460 0.072 0.000 1.221 269 Y HN 0.522 nan 8.280 nan 0.000 0.460 270 F N -1.438 118.676 119.950 0.273 0.000 2.817 270 F HA 0.909 5.435 4.527 -0.000 0.000 0.317 270 F C -0.979 174.885 175.800 0.106 0.000 1.168 270 F CA -1.505 56.677 58.000 0.304 0.000 0.911 270 F CB 1.279 40.361 39.000 0.136 0.000 1.337 270 F HN 0.634 nan 8.300 nan 0.000 0.464 271 G N 0.793 109.773 108.800 0.301 0.000 2.701 271 G HA2 0.559 4.519 3.960 -0.000 0.000 0.300 271 G HA3 0.559 4.519 3.960 -0.000 0.000 0.300 271 G C -1.355 173.705 174.900 0.266 0.000 1.410 271 G CA -0.484 44.628 45.100 0.020 0.000 1.014 271 G HN 1.051 nan 8.290 nan 0.000 0.509 272 S N 0.727 116.550 115.700 0.204 0.000 2.634 272 S HA 0.244 4.714 4.470 -0.000 0.000 0.261 272 S C 1.448 176.046 174.600 -0.003 0.000 1.271 272 S CA 0.021 58.320 58.200 0.165 0.000 0.985 272 S CB 0.459 63.745 63.200 0.144 0.000 0.968 272 S HN 1.237 nan 8.310 nan 0.000 0.568 273 Y N 0.777 121.008 120.300 -0.116 0.000 2.193 273 Y HA -0.127 4.423 4.550 -0.000 0.000 0.285 273 Y C 1.481 177.078 175.900 -0.505 0.000 1.166 273 Y CA 1.596 59.537 58.100 -0.265 0.000 1.181 273 Y CB -1.142 37.092 38.460 -0.377 0.000 0.976 273 Y HN 0.673 nan 8.280 nan 0.000 0.520 274 D N -0.236 119.203 120.400 -1.603 0.000 2.352 274 D HA 0.099 4.739 4.640 -0.000 0.000 0.232 274 D C 1.732 177.756 176.300 -0.460 0.000 1.055 274 D CA 0.649 53.841 54.000 -1.346 0.000 0.891 274 D CB -0.484 39.614 40.800 -1.169 0.000 0.897 274 D HN 0.667 nan 8.370 nan 0.000 0.529 275 G N 0.193 108.811 108.800 -0.304 0.000 2.143 275 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.249 275 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.249 275 G C -0.112 174.629 174.900 -0.265 0.000 0.981 275 G CA 0.172 45.156 45.100 -0.194 0.000 0.665 275 G HN 0.716 nan 8.290 nan 0.000 0.528 276 H N 0.107 118.969 119.070 -0.345 0.000 2.864 276 H HA 0.500 5.056 4.556 -0.000 0.000 0.281 276 H C 0.123 175.162 175.328 -0.482 0.000 1.093 276 H CA -1.112 54.689 56.048 -0.412 0.000 1.453 276 H CB 0.254 29.847 29.762 -0.281 0.000 1.462 276 H HN 0.075 nan 8.280 nan 0.000 0.480 277 L N 6.214 127.235 121.223 -0.336 0.000 2.350 277 L HA 0.212 4.552 4.340 -0.000 0.000 0.275 277 L C -0.865 175.535 176.870 -0.784 0.000 1.099 277 L CA -0.010 54.520 54.840 -0.517 0.000 0.808 277 L CB 0.339 42.192 42.059 -0.344 0.000 1.149 277 L HN 0.619 nan 8.230 nan 0.000 0.442 278 Y N 0.884 120.628 120.300 -0.926 0.000 2.512 278 Y HA 0.736 5.286 4.550 -0.000 0.000 0.348 278 Y C -0.031 175.140 175.900 -1.216 0.000 0.990 278 Y CA -1.098 56.341 58.100 -1.102 0.000 1.033 278 Y CB 2.076 39.731 38.460 -1.342 0.000 1.259 278 Y HN 0.582 nan 8.280 nan 0.000 0.461 279 A N 4.145 126.212 122.820 -1.256 0.000 2.311 279 A HA 0.793 5.112 4.320 -0.000 0.000 0.306 279 A C -1.429 175.563 177.584 -0.987 0.000 1.189 279 A CA -0.557 50.651 52.037 -1.381 0.000 0.791 279 A CB 0.260 17.975 19.000 -2.142 0.000 1.172 279 A HN 0.522 nan 8.150 nan 0.000 0.481 280 I N 2.095 122.180 120.570 -0.807 0.000 2.433 280 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 280 I C 0.058 175.870 176.117 -0.510 0.000 1.001 280 I CA -0.760 60.150 61.300 -0.650 0.000 1.119 280 I CB 1.258 38.937 38.000 -0.535 0.000 1.289 280 I HN 0.696 nan 8.210 nan 0.000 0.438 281 N N 6.893 125.333 118.700 -0.435 0.000 2.444 281 N HA 0.189 4.929 4.740 -0.000 0.000 0.255 281 N C -1.796 173.582 175.510 -0.220 0.000 1.255 281 N CA -0.909 51.967 53.050 -0.290 0.000 0.933 281 N CB 0.500 38.851 38.487 -0.227 0.000 1.143 281 N HN 0.363 nan 8.380 nan 0.000 0.453 282 P HA -0.145 nan 4.420 nan 0.000 0.226 282 P C -0.076 177.352 177.300 0.213 0.000 1.146 282 P CA 1.081 64.294 63.100 0.188 0.000 0.773 282 P CB 0.042 31.834 31.700 0.153 0.000 0.772 283 D N -2.536 117.784 120.400 -0.135 0.000 2.340 283 D HA 0.129 4.769 4.640 -0.000 0.000 0.217 283 D C 1.390 177.102 176.300 -0.979 0.000 1.081 283 D CA 0.260 54.093 54.000 -0.278 0.000 0.842 283 D CB -0.757 39.949 40.800 -0.157 0.000 0.934 283 D HN 0.152 nan 8.370 nan 0.000 0.511 284 G N -0.541 107.280 108.800 -1.631 0.000 2.176 284 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.253 284 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.253 284 G C 0.404 174.806 174.900 -0.830 0.000 0.979 284 G CA 0.394 44.196 45.100 -2.163 0.000 0.641 284 G HN 0.634 nan 8.290 nan 0.000 0.530 285 T N 0.431 114.652 114.554 -0.554 0.000 2.909 285 T HA 0.470 4.820 4.350 -0.000 0.000 0.289 285 T C 0.320 174.825 174.700 -0.324 0.000 1.005 285 T CA 0.156 62.086 62.100 -0.284 0.000 1.084 285 T CB 1.092 69.846 68.868 -0.191 0.000 0.975 285 T HN 0.362 nan 8.240 nan 0.000 0.509 286 E N 3.098 123.173 120.200 -0.209 0.000 2.338 286 E HA 0.153 4.502 4.350 -0.000 0.000 0.272 286 E C 0.665 177.129 176.600 -0.227 0.000 1.029 286 E CA -0.204 56.006 56.400 -0.317 0.000 0.872 286 E CB 0.750 30.385 29.700 -0.108 0.000 1.015 286 E HN 0.671 nan 8.360 nan 0.000 0.417 287 K N 5.280 125.474 120.400 -0.342 0.000 2.141 287 K HA 0.059 4.378 4.320 -0.000 0.000 0.202 287 K C -0.130 176.403 176.600 -0.110 0.000 1.045 287 K CA 0.643 56.808 56.287 -0.204 0.000 0.971 287 K CB 0.251 32.569 32.500 -0.304 0.000 0.795 287 K HN 0.626 nan 8.250 nan 0.000 0.459 288 W N -0.234 120.863 121.300 -0.338 0.000 2.926 288 W HA 0.297 4.956 4.660 -0.000 0.000 0.361 288 W C -2.259 174.083 176.519 -0.297 0.000 1.195 288 W CA -0.980 56.155 57.345 -0.349 0.000 1.177 288 W CB 0.023 29.055 29.460 -0.713 0.000 1.453 288 W HN 0.129 nan 8.180 nan 0.000 0.571 289 N N 0.273 119.137 118.700 0.273 0.000 2.484 289 N HA 0.737 5.477 4.740 -0.000 0.000 0.269 289 N C -2.434 173.251 175.510 0.292 0.000 1.237 289 N CA -0.578 52.490 53.050 0.030 0.000 0.838 289 N CB 3.016 41.334 38.487 -0.282 0.000 1.593 289 N HN 0.476 nan 8.380 nan 0.000 0.485 290 F N 0.468 120.407 119.950 -0.019 0.000 2.588 290 F HA 0.420 4.947 4.527 -0.000 0.000 0.318 290 F C -1.212 174.364 175.800 -0.373 0.000 1.155 290 F CA -0.560 57.340 58.000 -0.167 0.000 0.967 290 F CB 2.010 40.909 39.000 -0.169 0.000 1.236 290 F HN 0.570 nan 8.300 nan 0.000 0.455 291 E N 3.487 122.862 120.200 -1.375 0.000 2.152 291 E HA 0.176 4.526 4.350 -0.000 0.000 0.285 291 E C 0.573 176.394 176.600 -1.298 0.000 1.043 291 E CA 0.189 55.854 56.400 -1.225 0.000 0.839 291 E CB 1.266 30.365 29.700 -1.000 0.000 1.069 291 E HN 0.747 nan 8.360 nan 0.000 0.399 292 T N 0.202 114.258 114.554 -0.829 0.000 3.043 292 T HA 0.098 4.448 4.350 -0.000 0.000 0.263 292 T C 1.557 176.101 174.700 -0.260 0.000 1.094 292 T CA 0.436 62.202 62.100 -0.555 0.000 1.127 292 T CB 0.080 68.493 68.868 -0.759 0.000 0.905 292 T HN 0.698 nan 8.240 nan 0.000 0.490 293 G N 0.662 109.310 108.800 -0.253 0.000 2.184 293 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 293 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 293 G C 0.184 175.100 174.900 0.027 0.000 0.975 293 G CA 0.205 45.244 45.100 -0.101 0.000 0.642 293 G HN 0.788 nan 8.290 nan 0.000 0.536 294 S N 0.225 115.954 115.700 0.048 0.000 2.530 294 S HA 0.532 5.002 4.470 -0.000 0.000 0.322 294 S C -0.214 174.534 174.600 0.247 0.000 1.085 294 S CA -0.729 57.565 58.200 0.157 0.000 1.096 294 S CB 0.742 64.062 63.200 0.200 0.000 0.988 294 S HN 0.338 nan 8.310 nan 0.000 0.466 295 W N 4.270 125.563 121.300 -0.011 0.000 2.231 295 W HA 0.306 4.966 4.660 -0.000 0.000 0.341 295 W C 0.460 177.023 176.519 0.073 0.000 1.298 295 W CA -0.984 56.364 57.345 0.005 0.000 1.266 295 W CB -0.206 29.287 29.460 0.055 0.000 1.172 295 W HN 0.498 nan 8.180 nan 0.000 0.568 296 I N 2.110 122.822 120.570 0.237 0.000 2.608 296 I HA 0.562 4.731 4.170 -0.000 0.000 0.295 296 I C -0.314 175.945 176.117 0.236 0.000 1.049 296 I CA -0.958 60.490 61.300 0.247 0.000 1.063 296 I CB 2.156 40.299 38.000 0.239 0.000 1.248 296 I HN 0.421 nan 8.210 nan 0.000 0.424 297 I N 3.903 124.620 120.570 0.245 0.000 4.706 297 I HA 0.498 4.668 4.170 -0.000 0.000 0.321 297 I C 0.971 177.208 176.117 0.200 0.000 1.249 297 I CA 0.412 61.840 61.300 0.213 0.000 1.321 297 I CB 0.695 38.819 38.000 0.206 0.000 1.342 297 I HN 0.770 nan 8.210 nan 0.000 0.463 298 A N 1.152 124.098 122.820 0.209 0.000 2.407 298 A HA 0.498 4.818 4.320 -0.000 0.000 0.248 298 A C 0.459 178.159 177.584 0.193 0.000 1.082 298 A CA 0.423 52.569 52.037 0.181 0.000 0.785 298 A CB -0.508 18.597 19.000 0.176 0.000 1.020 298 A HN 0.484 nan 8.150 nan 0.000 0.489 299 T N 1.263 115.902 114.554 0.142 0.000 2.913 299 T HA 0.529 4.879 4.350 -0.000 0.000 0.297 299 T C -2.164 172.554 174.700 0.030 0.000 1.029 299 T CA -1.367 60.802 62.100 0.115 0.000 1.104 299 T CB 0.643 69.569 68.868 0.097 0.000 0.964 299 T HN 0.580 nan 8.240 nan 0.000 0.532 300 P HA 0.278 nan 4.420 nan 0.000 0.270 300 P C -0.394 176.815 177.300 -0.151 0.000 1.223 300 P CA -0.427 62.421 63.100 -0.421 0.000 0.785 300 P CB 0.664 31.721 31.700 -1.072 0.000 0.923 301 V N 0.028 119.913 119.914 -0.049 0.000 2.914 301 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 301 V C -0.434 175.721 176.094 0.103 0.000 1.084 301 V CA -1.126 61.207 62.300 0.055 0.000 0.963 301 V CB 2.157 34.066 31.823 0.144 0.000 1.025 301 V HN 0.576 nan 8.190 nan 0.000 0.432 302 I N 2.627 123.197 120.570 -0.001 0.000 2.582 302 I HA 0.617 4.786 4.170 -0.000 0.000 0.292 302 I C -0.930 175.181 176.117 -0.010 0.000 1.066 302 I CA -0.328 60.949 61.300 -0.039 0.000 1.053 302 I CB 2.017 39.877 38.000 -0.232 0.000 1.241 302 I HN 1.107 nan 8.210 nan 0.000 0.421 303 D N 4.620 125.142 120.400 0.203 0.000 2.478 303 D HA 0.134 4.774 4.640 -0.000 0.000 0.263 303 D C 0.950 177.386 176.300 0.227 0.000 1.153 303 D CA -0.351 53.813 54.000 0.273 0.000 1.038 303 D CB 0.558 41.610 40.800 0.420 0.000 1.120 303 D HN 0.672 nan 8.370 nan 0.000 0.564 304 E N 0.258 120.622 120.200 0.273 0.000 2.147 304 E HA -0.353 3.997 4.350 -0.000 0.000 0.199 304 E C 0.899 177.603 176.600 0.173 0.000 1.005 304 E CA 1.543 58.088 56.400 0.242 0.000 0.810 304 E CB -0.746 29.059 29.700 0.176 0.000 0.736 304 E HN 0.565 nan 8.360 nan 0.000 0.460 305 N N 0.142 118.941 118.700 0.164 0.000 2.494 305 N HA 0.064 4.804 4.740 -0.000 0.000 0.182 305 N C 0.895 176.426 175.510 0.034 0.000 1.076 305 N CA 0.343 53.463 53.050 0.116 0.000 0.908 305 N CB 0.473 39.081 38.487 0.203 0.000 0.967 305 N HN 0.446 nan 8.380 nan 0.000 0.449 306 G N 0.153 108.978 108.800 0.043 0.000 2.176 306 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 306 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 306 G C 0.144 174.983 174.900 -0.101 0.000 0.986 306 G CA -0.033 45.048 45.100 -0.032 0.000 0.643 306 G HN 0.263 nan 8.290 nan 0.000 0.522 307 T N 1.298 115.809 114.554 -0.072 0.000 2.901 307 T HA 0.541 4.891 4.350 -0.000 0.000 0.301 307 T C 0.647 175.178 174.700 -0.282 0.000 1.012 307 T CA 0.403 62.390 62.100 -0.188 0.000 1.135 307 T CB 1.355 70.156 68.868 -0.112 0.000 0.936 307 T HN 0.332 nan 8.240 nan 0.000 0.539 308 I N 2.931 123.275 120.570 -0.377 0.000 2.441 308 I HA 0.396 4.566 4.170 -0.000 0.000 0.295 308 I C -0.952 174.932 176.117 -0.388 0.000 0.994 308 I CA -1.002 60.106 61.300 -0.320 0.000 1.144 308 I CB 1.318 39.145 38.000 -0.289 0.000 1.314 308 I HN 0.606 nan 8.210 nan 0.000 0.445 309 Y N 5.104 125.361 120.300 -0.071 0.000 2.341 309 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 309 Y C -0.692 175.178 175.900 -0.050 0.000 0.965 309 Y CA -0.653 57.422 58.100 -0.043 0.000 1.108 309 Y CB 1.413 39.730 38.460 -0.238 0.000 1.180 309 Y HN 0.318 nan 8.280 nan 0.000 0.458 310 F N 2.040 122.176 119.950 0.309 0.000 2.325 310 F HA 0.514 5.041 4.527 -0.000 0.000 0.369 310 F C 0.806 176.847 175.800 0.401 0.000 1.095 310 F CA -0.923 57.265 58.000 0.313 0.000 1.082 310 F CB 1.209 40.351 39.000 0.237 0.000 1.289 310 F HN 0.653 nan 8.300 nan 0.000 0.462 311 G N 1.759 110.898 108.800 0.565 0.000 2.432 311 G HA2 0.461 4.421 3.960 -0.000 0.000 0.257 311 G HA3 0.461 4.421 3.960 -0.000 0.000 0.257 311 G C -0.084 175.085 174.900 0.448 0.000 1.238 311 G CA -0.321 45.123 45.100 0.573 0.000 0.838 311 G HN 0.537 nan 8.290 nan 0.000 0.547 312 T N -0.612 114.184 114.554 0.402 0.000 2.948 312 T HA 0.388 4.738 4.350 -0.000 0.000 0.285 312 T C 1.354 176.211 174.700 0.261 0.000 1.019 312 T CA -0.842 61.454 62.100 0.326 0.000 1.013 312 T CB 2.064 71.126 68.868 0.322 0.000 1.117 312 T HN 0.420 nan 8.240 nan 0.000 0.533 313 R N 0.589 121.232 120.500 0.239 0.000 2.092 313 R HA -0.054 4.285 4.340 -0.000 0.000 0.231 313 R C 1.499 177.886 176.300 0.145 0.000 1.119 313 R CA 1.658 57.873 56.100 0.193 0.000 0.970 313 R CB -0.475 29.947 30.300 0.203 0.000 0.864 313 R HN 0.830 nan 8.270 nan 0.000 0.440 314 N N -0.314 118.466 118.700 0.134 0.000 2.485 314 N HA 0.030 4.769 4.740 -0.000 0.000 0.199 314 N C 0.745 176.314 175.510 0.098 0.000 1.236 314 N CA 0.839 53.944 53.050 0.092 0.000 0.852 314 N CB 0.490 39.016 38.487 0.065 0.000 1.018 314 N HN 0.264 nan 8.380 nan 0.000 0.457 315 G N -0.676 108.204 108.800 0.134 0.000 2.176 315 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.253 315 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.253 315 G C 0.006 175.003 174.900 0.163 0.000 0.979 315 G CA 0.607 45.793 45.100 0.143 0.000 0.641 315 G HN 0.821 nan 8.290 nan 0.000 0.530 316 K N -0.636 119.852 120.400 0.148 0.000 2.354 316 K HA 0.918 5.238 4.320 -0.000 0.000 0.238 316 K C -0.198 176.531 176.600 0.214 0.000 1.068 316 K CA -0.862 55.462 56.287 0.062 0.000 0.925 316 K CB 1.493 33.916 32.500 -0.129 0.000 1.286 316 K HN 0.939 nan 8.250 nan 0.000 0.500 317 F N -2.411 117.455 119.950 -0.141 0.000 2.641 317 F HA 0.467 4.993 4.527 -0.000 0.000 0.308 317 F C -2.005 173.620 175.800 -0.291 0.000 1.105 317 F CA -1.264 56.689 58.000 -0.077 0.000 0.964 317 F CB 0.953 39.824 39.000 -0.216 0.000 1.294 317 F HN 0.385 nan 8.300 nan 0.000 0.442 318 Y N 2.010 122.367 120.300 0.095 0.000 2.331 318 Y HA 0.748 5.298 4.550 -0.000 0.000 0.338 318 Y C 0.182 176.136 175.900 0.091 0.000 0.992 318 Y CA -0.857 57.225 58.100 -0.030 0.000 1.121 318 Y CB 2.006 40.492 38.460 0.043 0.000 1.184 318 Y HN 1.006 nan 8.280 nan 0.000 0.469 319 A N 4.868 127.698 122.820 0.017 0.000 2.317 319 A HA 0.799 5.119 4.320 -0.000 0.000 0.327 319 A C -1.195 176.424 177.584 0.058 0.000 1.178 319 A CA -0.758 51.288 52.037 0.015 0.000 0.817 319 A CB 0.585 19.563 19.000 -0.037 0.000 1.189 319 A HN 0.802 nan 8.150 nan 0.000 0.489 320 L N 2.356 123.573 121.223 -0.009 0.000 2.294 320 L HA 0.516 4.856 4.340 -0.000 0.000 0.283 320 L C -1.020 175.851 176.870 0.002 0.000 1.015 320 L CA -0.176 54.646 54.840 -0.031 0.000 0.831 320 L CB 0.987 42.948 42.059 -0.163 0.000 1.217 320 L HN 0.737 nan 8.230 nan 0.000 0.420 321 F N 3.457 123.377 119.950 -0.050 0.000 2.495 321 F HA 0.517 5.044 4.527 -0.000 0.000 0.327 321 F C -0.072 175.721 175.800 -0.013 0.000 1.103 321 F CA -0.350 57.626 58.000 -0.039 0.000 0.949 321 F CB 1.773 40.797 39.000 0.040 0.000 1.142 321 F HN 0.461 nan 8.300 nan 0.000 0.457 322 N N 0.000 118.410 118.700 -0.483 0.000 1.763 322 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 322 N CA 0.000 52.924 53.050 -0.210 0.000 0.885 322 N CB 0.000 38.416 38.487 -0.118 0.000 1.341 322 N HN 0.000 nan 8.380 nan 0.000 0.667