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 2ipj_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKYQCVKLND GHFMPVLGFG TAAPAEVPKS KALEAVKLAI EAGFHHIDSA DATA SEQUENCE HVYNNEEQVG LAIRSKIADG SVKREDIFYT SKLWSNSHRP ELVRPALERS DATA SEQUENCE LKNLQLDYVD LYLIHFPVSV KPGEEVIPKD ENGKILFDTV DLCATWEAME DATA SEQUENCE KCKDAGLAKS IGVSNFNHRL LEMILNKPGL KYKPVCNQVE CHPYFNQRKL DATA SEQUENCE LDFCKSKDIV LVAYSALGSH REEPWVDPNS PVLLEDPVLC ALAKKHKRTP DATA SEQUENCE ALIALRYQLQ RGVVVLAKSY NEQRIRQNVQ VFEFQLTSEE MKAIDGLNRN DATA SEQUENCE VRYLTLDIFA GPPNYPFSDE Y 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.576 174.600 -0.041 0.000 1.055 3 S CA 0.000 58.241 58.200 0.068 0.000 1.107 3 S CB 0.000 63.214 63.200 0.024 0.000 0.593 4 K N 1.239 121.614 120.400 -0.041 0.000 2.207 4 K HA 0.717 5.037 4.320 -0.000 0.000 0.255 4 K C -1.180 175.367 176.600 -0.089 0.000 0.941 4 K CA -0.702 55.456 56.287 -0.216 0.000 0.825 4 K CB 1.575 33.977 32.500 -0.162 0.000 1.119 4 K HN 0.384 nan 8.250 nan 0.000 0.430 5 Y N -2.032 118.122 120.300 -0.243 0.000 2.741 5 Y HA 0.210 4.760 4.550 -0.000 0.000 0.339 5 Y C -1.210 174.524 175.900 -0.277 0.000 1.226 5 Y CA -1.478 56.448 58.100 -0.291 0.000 1.072 5 Y CB 0.717 39.018 38.460 -0.266 0.000 1.331 5 Y HN 0.333 nan 8.280 nan 0.000 0.453 6 Q N 1.704 121.381 119.800 -0.205 0.000 2.296 6 Q HA 0.539 4.879 4.340 -0.000 0.000 0.262 6 Q C -0.554 175.475 176.000 0.048 0.000 0.981 6 Q CA -0.225 55.494 55.803 -0.140 0.000 0.905 6 Q CB 1.031 29.645 28.738 -0.207 0.000 1.186 6 Q HN 0.827 nan 8.270 nan 0.000 0.399 7 C N -0.456 118.870 119.300 0.043 0.000 3.236 7 C HA 0.898 5.358 4.460 -0.000 0.000 0.312 7 C C -0.621 174.463 174.990 0.157 0.000 1.374 7 C CA -0.975 58.119 59.018 0.126 0.000 1.455 7 C CB 1.044 28.870 27.740 0.144 0.000 1.834 7 C HN 0.661 nan 8.230 nan 0.000 0.460 8 V N 0.923 120.928 119.914 0.152 0.000 2.823 8 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 8 V C -0.520 175.549 176.094 -0.042 0.000 1.072 8 V CA -0.405 61.946 62.300 0.084 0.000 0.937 8 V CB 1.850 33.687 31.823 0.023 0.000 1.013 8 V HN 1.064 nan 8.190 nan 0.000 0.430 9 K N 5.562 125.832 120.400 -0.216 0.000 2.312 9 K HA 0.483 4.803 4.320 -0.000 0.000 0.287 9 K C -0.576 175.813 176.600 -0.352 0.000 1.062 9 K CA -0.429 55.452 56.287 -0.676 0.000 0.934 9 K CB 0.626 32.732 32.500 -0.656 0.000 1.027 9 K HN 0.688 nan 8.250 nan 0.000 0.478 10 L N 3.101 124.135 121.223 -0.316 0.000 2.466 10 L HA 0.082 4.422 4.340 -0.000 0.000 0.257 10 L C 1.473 178.267 176.870 -0.126 0.000 1.189 10 L CA -0.519 54.240 54.840 -0.135 0.000 0.813 10 L CB 0.403 42.446 42.059 -0.027 0.000 1.118 10 L HN 0.770 nan 8.230 nan 0.000 0.471 11 N N -0.278 118.387 118.700 -0.058 0.000 2.609 11 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 11 N C 0.398 175.893 175.510 -0.025 0.000 1.157 11 N CA 0.671 53.697 53.050 -0.041 0.000 0.918 11 N CB -0.358 38.122 38.487 -0.012 0.000 0.978 11 N HN 0.655 nan 8.380 nan 0.000 0.448 12 D N -2.526 117.850 120.400 -0.040 0.000 2.479 12 D HA 0.216 4.856 4.640 -0.000 0.000 0.218 12 D C 1.171 177.362 176.300 -0.181 0.000 1.177 12 D CA -0.018 53.949 54.000 -0.055 0.000 0.830 12 D CB -0.257 40.528 40.800 -0.024 0.000 1.014 12 D HN 0.217 nan 8.370 nan 0.000 0.503 13 G N 0.142 108.820 108.800 -0.203 0.000 2.253 13 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 13 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 13 G C 0.334 175.037 174.900 -0.329 0.000 0.998 13 G CA 0.124 45.060 45.100 -0.273 0.000 0.621 13 G HN 0.520 nan 8.290 nan 0.000 0.524 14 H N -0.570 118.429 119.070 -0.118 0.000 2.597 14 H HA 0.608 5.164 4.556 -0.000 0.000 0.370 14 H C -0.207 175.017 175.328 -0.174 0.000 1.281 14 H CA 0.031 56.080 56.048 0.002 0.000 1.422 14 H CB 0.429 30.249 29.762 0.097 0.000 1.524 14 H HN 0.118 nan 8.280 nan 0.000 0.607 15 F N 0.690 120.792 119.950 0.252 0.000 2.495 15 F HA 0.302 4.829 4.527 -0.000 0.000 0.327 15 F C 0.482 176.310 175.800 0.046 0.000 1.103 15 F CA -0.569 57.501 58.000 0.115 0.000 0.949 15 F CB 1.404 40.440 39.000 0.059 0.000 1.142 15 F HN 0.186 nan 8.300 nan 0.000 0.457 16 M N 5.825 125.417 119.600 -0.014 0.000 2.243 16 M HA 0.513 4.993 4.480 -0.000 0.000 0.324 16 M C -2.837 173.359 176.300 -0.173 0.000 1.031 16 M CA -2.000 53.011 55.300 -0.482 0.000 0.949 16 M CB 2.002 34.272 32.600 -0.550 0.000 1.615 16 M HN 0.181 nan 8.290 nan 0.000 0.430 17 P HA -0.027 nan 4.420 nan 0.000 0.267 17 P C 0.833 178.272 177.300 0.232 0.000 1.205 17 P CA -0.247 62.973 63.100 0.200 0.000 0.765 17 P CB 0.558 32.447 31.700 0.315 0.000 0.828 18 V N 2.189 122.249 119.914 0.244 0.000 2.913 18 V HA -0.046 4.074 4.120 -0.000 0.000 0.260 18 V C 0.648 176.883 176.094 0.236 0.000 1.098 18 V CA 1.203 63.640 62.300 0.229 0.000 1.121 18 V CB -0.894 31.065 31.823 0.227 0.000 0.714 18 V HN 0.297 nan 8.190 nan 0.000 0.487 19 L N 1.837 123.243 121.223 0.305 0.000 2.325 19 L HA 0.926 5.266 4.340 -0.000 0.000 0.281 19 L C 0.105 177.125 176.870 0.250 0.000 1.004 19 L CA -0.004 54.961 54.840 0.208 0.000 0.823 19 L CB 0.962 43.099 42.059 0.131 0.000 1.236 19 L HN 0.180 nan 8.230 nan 0.000 0.415 20 G N 3.204 112.071 108.800 0.112 0.000 2.453 20 G HA2 0.471 4.431 3.960 -0.000 0.000 0.323 20 G HA3 0.471 4.431 3.960 -0.000 0.000 0.323 20 G C -1.708 173.343 174.900 0.252 0.000 1.198 20 G CA -0.518 44.533 45.100 -0.081 0.000 0.959 20 G HN 0.467 nan 8.290 nan 0.000 0.482 21 F N 1.779 121.732 119.950 0.005 0.000 2.405 21 F HA 0.632 5.159 4.527 -0.000 0.000 0.355 21 F C 0.623 176.349 175.800 -0.123 0.000 1.121 21 F CA -0.973 56.846 58.000 -0.301 0.000 1.112 21 F CB 1.332 39.949 39.000 -0.639 0.000 1.126 21 F HN 0.538 nan 8.300 nan 0.000 0.481 22 G N 2.749 111.129 108.800 -0.699 0.000 2.372 22 G HA2 0.392 4.352 3.960 -0.000 0.000 0.283 22 G HA3 0.392 4.352 3.960 -0.000 0.000 0.283 22 G C 0.409 174.868 174.900 -0.734 0.000 1.177 22 G CA 0.005 44.796 45.100 -0.515 0.000 0.842 22 G HN 0.823 nan 8.290 nan 0.000 0.503 23 T N -1.137 113.223 114.554 -0.323 0.000 3.044 23 T HA 0.484 4.834 4.350 -0.000 0.000 0.260 23 T C 1.104 175.695 174.700 -0.182 0.000 1.019 23 T CA 0.503 62.527 62.100 -0.127 0.000 0.921 23 T CB 0.341 69.284 68.868 0.125 0.000 1.053 23 T HN 0.794 nan 8.240 nan 0.000 0.533 24 A N 1.237 123.755 122.820 -0.504 0.000 2.450 24 A HA 0.772 5.092 4.320 -0.000 0.000 0.255 24 A C 0.480 177.672 177.584 -0.652 0.000 1.096 24 A CA -0.161 51.396 52.037 -0.800 0.000 0.778 24 A CB -0.206 18.001 19.000 -1.322 0.000 1.031 24 A HN 0.930 nan 8.150 nan 0.000 0.494 25 A N 3.727 126.222 122.820 -0.543 0.000 2.527 25 A HA 0.865 5.185 4.320 -0.000 0.000 0.293 25 A C -2.875 174.485 177.584 -0.374 0.000 1.117 25 A CA -1.634 50.086 52.037 -0.528 0.000 0.723 25 A CB 0.533 19.198 19.000 -0.558 0.000 1.313 25 A HN 0.633 nan 8.150 nan 0.000 0.411 26 P HA 0.326 nan 4.420 nan 0.000 0.269 26 P C 0.951 178.192 177.300 -0.099 0.000 1.215 26 P CA 0.490 63.499 63.100 -0.151 0.000 0.780 26 P CB 0.759 32.416 31.700 -0.073 0.000 0.898 27 A N 2.657 125.447 122.820 -0.051 0.000 1.940 27 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 27 A C 1.605 179.180 177.584 -0.015 0.000 1.176 27 A CA 1.526 53.547 52.037 -0.028 0.000 0.631 27 A CB -0.919 18.085 19.000 0.006 0.000 0.814 27 A HN 0.701 nan 8.150 nan 0.000 0.446 28 E N 0.256 120.450 120.200 -0.010 0.000 2.526 28 E HA 0.028 4.378 4.350 -0.000 0.000 0.198 28 E C -0.292 176.306 176.600 -0.004 0.000 1.091 28 E CA 0.284 56.681 56.400 -0.004 0.000 0.880 28 E CB -0.665 29.035 29.700 -0.000 0.000 0.873 28 E HN 0.267 nan 8.360 nan 0.000 0.527 29 V N 3.016 122.924 119.914 -0.010 0.000 2.370 29 V HA 0.250 4.370 4.120 -0.000 0.000 0.283 29 V C -2.163 173.951 176.094 0.033 0.000 1.023 29 V CA -1.941 60.366 62.300 0.013 0.000 0.857 29 V CB 1.294 33.115 31.823 -0.003 0.000 0.985 29 V HN 0.019 nan 8.190 nan 0.000 0.443 30 P HA 0.127 nan 4.420 nan 0.000 0.267 30 P C 0.603 177.932 177.300 0.048 0.000 1.200 30 P CA -0.266 62.854 63.100 0.033 0.000 0.772 30 P CB 0.613 32.328 31.700 0.025 0.000 0.855 31 K N 1.026 121.443 120.400 0.029 0.000 2.283 31 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 31 K C 1.781 178.386 176.600 0.009 0.000 1.048 31 K CA 1.355 57.660 56.287 0.030 0.000 0.948 31 K CB -0.884 31.625 32.500 0.015 0.000 0.742 31 K HN 0.580 nan 8.250 nan 0.000 0.458 32 S N 1.036 116.735 115.700 -0.002 0.000 2.442 32 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 32 S C 1.631 176.196 174.600 -0.059 0.000 1.007 32 S CA 0.745 58.929 58.200 -0.026 0.000 0.965 32 S CB -0.032 63.156 63.200 -0.019 0.000 0.773 32 S HN 0.099 nan 8.310 nan 0.000 0.504 33 K N 1.965 122.336 120.400 -0.048 0.000 2.148 33 K HA 0.224 4.544 4.320 -0.000 0.000 0.204 33 K C 2.395 178.732 176.600 -0.439 0.000 1.050 33 K CA 1.166 57.361 56.287 -0.152 0.000 0.942 33 K CB -1.083 31.447 32.500 0.049 0.000 0.724 33 K HN 0.523 nan 8.250 nan 0.000 0.446 34 A N 1.527 124.192 122.820 -0.258 0.000 1.930 34 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 34 A C 2.203 179.677 177.584 -0.183 0.000 1.175 34 A CA 1.079 52.966 52.037 -0.250 0.000 0.627 34 A CB -0.498 18.510 19.000 0.014 0.000 0.815 34 A HN 0.209 nan 8.150 nan 0.000 0.443 35 L N 0.027 121.174 121.223 -0.127 0.000 1.994 35 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 35 L C 2.280 179.072 176.870 -0.131 0.000 1.071 35 L CA 2.886 57.666 54.840 -0.100 0.000 0.745 35 L CB -0.764 41.252 42.059 -0.073 0.000 0.892 35 L HN 0.463 nan 8.230 nan 0.000 0.431 36 E N -0.242 119.866 120.200 -0.154 0.000 2.110 36 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 36 E C 2.057 178.541 176.600 -0.194 0.000 0.988 36 E CA 1.504 57.815 56.400 -0.149 0.000 0.804 36 E CB -0.388 29.236 29.700 -0.127 0.000 0.745 36 E HN 0.558 nan 8.360 nan 0.000 0.458 37 A N 0.011 122.659 122.820 -0.287 0.000 1.877 37 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 37 A C 2.498 179.895 177.584 -0.312 0.000 1.186 37 A CA 1.663 53.531 52.037 -0.281 0.000 0.620 37 A CB -0.790 17.913 19.000 -0.495 0.000 0.822 37 A HN 0.196 nan 8.150 nan 0.000 0.443 38 V N 0.256 120.049 119.914 -0.201 0.000 2.407 38 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 38 V C 2.422 178.346 176.094 -0.283 0.000 1.055 38 V CA 2.281 64.433 62.300 -0.246 0.000 1.049 38 V CB -0.680 31.128 31.823 -0.026 0.000 0.662 38 V HN 0.533 nan 8.190 nan 0.000 0.455 39 K N -0.152 120.130 120.400 -0.196 0.000 2.057 39 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 39 K C 2.102 178.596 176.600 -0.177 0.000 1.049 39 K CA 1.282 57.475 56.287 -0.156 0.000 0.931 39 K CB -0.288 32.145 32.500 -0.112 0.000 0.714 39 K HN 0.368 nan 8.250 nan 0.000 0.440 40 L N 0.449 121.549 121.223 -0.205 0.000 2.093 40 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 40 L C 2.583 179.319 176.870 -0.222 0.000 1.085 40 L CA 0.907 55.643 54.840 -0.174 0.000 0.755 40 L CB -0.555 41.418 42.059 -0.144 0.000 0.904 40 L HN 0.195 nan 8.230 nan 0.000 0.435 41 A N 0.462 123.003 122.820 -0.465 0.000 1.902 41 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 41 A C 2.207 179.690 177.584 -0.167 0.000 1.181 41 A CA 1.484 53.177 52.037 -0.573 0.000 0.623 41 A CB -0.607 17.379 19.000 -1.689 0.000 0.818 41 A HN 0.337 nan 8.150 nan 0.000 0.443 42 I N -0.486 119.955 120.570 -0.215 0.000 2.226 42 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 42 I C 2.480 178.522 176.117 -0.124 0.000 1.100 42 I CA 1.548 62.756 61.300 -0.152 0.000 1.374 42 I CB -0.467 37.453 38.000 -0.134 0.000 1.057 42 I HN 0.431 nan 8.210 nan 0.000 0.413 43 E N 0.943 121.084 120.200 -0.097 0.000 2.118 43 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 43 E C 2.281 178.860 176.600 -0.035 0.000 0.992 43 E CA 1.330 57.694 56.400 -0.061 0.000 0.804 43 E CB -0.182 29.486 29.700 -0.053 0.000 0.741 43 E HN 0.521 nan 8.360 nan 0.000 0.458 44 A N -0.021 122.794 122.820 -0.008 0.000 2.066 44 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 44 A C 1.812 179.397 177.584 0.002 0.000 1.157 44 A CA 1.318 53.377 52.037 0.036 0.000 0.670 44 A CB -0.102 18.972 19.000 0.123 0.000 0.804 44 A HN 0.390 nan 8.150 nan 0.000 0.453 45 G N -2.974 105.794 108.800 -0.053 0.000 2.198 45 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.156 45 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.156 45 G C -0.102 174.640 174.900 -0.263 0.000 1.012 45 G CA -0.338 44.670 45.100 -0.153 0.000 0.692 45 G HN 0.212 nan 8.290 nan 0.000 0.492 46 F N 1.429 121.236 119.950 -0.238 0.000 2.443 46 F HA 0.524 5.051 4.527 -0.000 0.000 0.353 46 F C 1.566 177.147 175.800 -0.365 0.000 1.101 46 F CA 0.187 58.097 58.000 -0.149 0.000 1.226 46 F CB 0.793 39.748 39.000 -0.075 0.000 1.140 46 F HN 0.094 nan 8.300 nan 0.000 0.557 47 H N 0.992 120.107 119.070 0.076 0.000 3.058 47 H HA 0.081 4.637 4.556 -0.000 0.000 0.266 47 H C -0.498 174.977 175.328 0.245 0.000 1.135 47 H CA 0.119 56.138 56.048 -0.049 0.000 1.174 47 H CB 0.349 29.713 29.762 -0.664 0.000 1.581 47 H HN 0.606 nan 8.280 nan 0.000 0.553 48 H N 0.300 119.570 119.070 0.333 0.000 2.589 48 H HA 0.462 5.018 4.556 -0.000 0.000 0.335 48 H C -0.959 174.609 175.328 0.399 0.000 1.019 48 H CA -0.523 55.762 56.048 0.395 0.000 1.213 48 H CB 0.970 30.906 29.762 0.291 0.000 1.472 48 H HN -0.003 nan 8.280 nan 0.000 0.508 49 I N 4.911 125.905 120.570 0.707 0.000 2.436 49 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 49 I C -0.767 175.603 176.117 0.422 0.000 1.010 49 I CA -0.636 60.975 61.300 0.517 0.000 1.098 49 I CB 1.888 40.181 38.000 0.488 0.000 1.266 49 I HN 0.627 nan 8.210 nan 0.000 0.434 50 D N 5.150 125.709 120.400 0.265 0.000 2.344 50 D HA 0.462 5.102 4.640 -0.000 0.000 0.239 50 D C -1.043 175.349 176.300 0.154 0.000 1.064 50 D CA 0.190 54.279 54.000 0.148 0.000 0.829 50 D CB 2.010 42.888 40.800 0.129 0.000 1.129 50 D HN 0.502 nan 8.370 nan 0.000 0.506 51 S N 1.913 117.647 115.700 0.056 0.000 2.998 51 S HA 0.944 5.414 4.470 -0.000 0.000 0.323 51 S C -1.727 172.746 174.600 -0.211 0.000 1.141 51 S CA -0.171 58.138 58.200 0.181 0.000 0.873 51 S CB 1.518 64.926 63.200 0.346 0.000 1.315 51 S HN 0.752 nan 8.310 nan 0.000 0.637 52 A N -0.264 122.326 122.820 -0.383 0.000 2.583 52 A HA 0.458 4.778 4.320 -0.000 0.000 0.292 52 A C 0.146 177.587 177.584 -0.238 0.000 1.045 52 A CA -0.099 51.633 52.037 -0.509 0.000 0.672 52 A CB -0.163 18.146 19.000 -1.151 0.000 1.283 52 A HN 0.986 nan 8.150 nan 0.000 0.419 53 H N 0.678 119.700 119.070 -0.080 0.000 2.352 53 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 53 H C 1.724 177.004 175.328 -0.079 0.000 1.097 53 H CA 2.806 58.858 56.048 0.007 0.000 1.311 53 H CB 0.345 30.180 29.762 0.120 0.000 1.377 53 H HN 0.452 nan 8.280 nan 0.000 0.504 54 V N 1.239 120.987 119.914 -0.277 0.000 2.867 54 V HA -0.224 3.896 4.120 -0.000 0.000 0.260 54 V C 1.603 177.544 176.094 -0.254 0.000 1.099 54 V CA 1.262 63.260 62.300 -0.503 0.000 1.122 54 V CB -0.853 30.410 31.823 -0.933 0.000 0.708 54 V HN 0.426 nan 8.190 nan 0.000 0.490 55 Y N 0.136 120.302 120.300 -0.225 0.000 2.509 55 Y HA 0.123 4.673 4.550 -0.000 0.000 0.293 55 Y C 1.665 177.463 175.900 -0.170 0.000 1.133 55 Y CA 0.165 58.151 58.100 -0.189 0.000 1.283 55 Y CB -1.206 37.190 38.460 -0.107 0.000 1.001 55 Y HN 0.565 nan 8.280 nan 0.000 0.555 56 N N 1.324 119.991 118.700 -0.055 0.000 2.738 56 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 56 N C -0.335 175.175 175.510 -0.000 0.000 1.047 56 N CA 0.931 53.933 53.050 -0.080 0.000 0.707 56 N CB -1.397 37.031 38.487 -0.099 0.000 0.937 56 N HN 0.591 nan 8.380 nan 0.000 0.545 57 N N -1.808 116.923 118.700 0.052 0.000 2.036 57 N HA 0.101 4.841 4.740 -0.000 0.000 0.228 57 N C 0.644 176.200 175.510 0.077 0.000 1.368 57 N CA 0.114 53.206 53.050 0.070 0.000 0.846 57 N CB -0.042 38.510 38.487 0.109 0.000 1.145 57 N HN 0.386 nan 8.380 nan 0.000 0.502 58 E N 0.892 121.141 120.200 0.082 0.000 2.209 58 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 58 E C 1.201 177.808 176.600 0.012 0.000 0.993 58 E CA 1.027 57.473 56.400 0.077 0.000 0.819 58 E CB 0.143 29.912 29.700 0.114 0.000 0.745 58 E HN 0.616 nan 8.360 nan 0.000 0.477 59 E N 0.780 120.987 120.200 0.012 0.000 2.047 59 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 59 E C 1.933 178.519 176.600 -0.023 0.000 0.987 59 E CA 1.166 57.560 56.400 -0.010 0.000 0.799 59 E CB 0.185 29.883 29.700 -0.003 0.000 0.752 59 E HN 0.109 nan 8.360 nan 0.000 0.449 60 Q N 0.029 119.823 119.800 -0.010 0.000 2.079 60 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 60 Q C 2.230 178.215 176.000 -0.025 0.000 0.974 60 Q CA 1.406 57.198 55.803 -0.018 0.000 0.840 60 Q CB -0.203 28.530 28.738 -0.009 0.000 0.898 60 Q HN 0.174 nan 8.270 nan 0.000 0.430 61 V N 0.200 120.114 119.914 0.000 0.000 2.343 61 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 61 V C 2.103 178.144 176.094 -0.088 0.000 1.051 61 V CA 1.950 64.252 62.300 0.004 0.000 1.036 61 V CB -1.251 30.632 31.823 0.101 0.000 0.654 61 V HN 0.545 nan 8.190 nan 0.000 0.451 62 G N -0.358 108.360 108.800 -0.137 0.000 2.422 62 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 62 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 62 G C 1.558 176.377 174.900 -0.136 0.000 1.146 62 G CA 0.957 45.935 45.100 -0.203 0.000 0.769 62 G HN 0.421 nan 8.290 nan 0.000 0.547 63 L N 1.322 122.490 121.223 -0.091 0.000 2.046 63 L HA 0.168 4.508 4.340 -0.000 0.000 0.208 63 L C 3.084 179.911 176.870 -0.072 0.000 1.077 63 L CA 1.922 56.719 54.840 -0.072 0.000 0.747 63 L CB -0.719 41.307 42.059 -0.055 0.000 0.896 63 L HN 0.240 nan 8.230 nan 0.000 0.432 64 A N -0.318 122.459 122.820 -0.071 0.000 1.877 64 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 64 A C 2.276 179.817 177.584 -0.072 0.000 1.186 64 A CA 2.146 54.141 52.037 -0.070 0.000 0.620 64 A CB -0.832 18.127 19.000 -0.068 0.000 0.822 64 A HN 0.474 nan 8.150 nan 0.000 0.443 65 I N -1.073 119.447 120.570 -0.084 0.000 2.179 65 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 65 I C 2.802 178.871 176.117 -0.079 0.000 1.088 65 I CA 1.345 62.595 61.300 -0.083 0.000 1.357 65 I CB -0.391 37.532 38.000 -0.128 0.000 1.051 65 I HN 0.285 nan 8.210 nan 0.000 0.409 66 R N 0.073 120.518 120.500 -0.091 0.000 2.105 66 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 66 R C 2.550 178.818 176.300 -0.055 0.000 1.135 66 R CA 1.698 57.752 56.100 -0.076 0.000 0.967 66 R CB -0.464 29.789 30.300 -0.078 0.000 0.861 66 R HN 0.308 nan 8.270 nan 0.000 0.442 67 S N 0.568 116.235 115.700 -0.054 0.000 2.368 67 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 67 S C 1.771 176.348 174.600 -0.039 0.000 1.029 67 S CA 1.126 59.299 58.200 -0.044 0.000 0.988 67 S CB 0.094 63.266 63.200 -0.047 0.000 0.838 67 S HN 0.108 nan 8.310 nan 0.000 0.462 68 K N 0.870 121.244 120.400 -0.043 0.000 2.211 68 K HA 0.144 4.464 4.320 -0.000 0.000 0.203 68 K C 1.907 178.495 176.600 -0.021 0.000 1.050 68 K CA 0.725 56.992 56.287 -0.035 0.000 0.945 68 K CB -0.424 32.050 32.500 -0.043 0.000 0.732 68 K HN 0.499 nan 8.250 nan 0.000 0.451 69 I N 0.354 120.910 120.570 -0.022 0.000 2.339 69 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 69 I C 2.241 178.351 176.117 -0.011 0.000 1.096 69 I CA 0.705 61.998 61.300 -0.011 0.000 1.408 69 I CB -0.282 37.707 38.000 -0.019 0.000 1.092 69 I HN -0.031 nan 8.210 nan 0.000 0.423 70 A N 1.157 123.966 122.820 -0.019 0.000 2.019 70 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 70 A C 1.574 179.150 177.584 -0.012 0.000 1.164 70 A CA 2.129 54.156 52.037 -0.017 0.000 0.644 70 A CB -0.636 18.351 19.000 -0.023 0.000 0.805 70 A HN 0.614 nan 8.150 nan 0.000 0.449 71 D N -3.000 117.392 120.400 -0.013 0.000 2.342 71 D HA 0.332 4.972 4.640 -0.000 0.000 0.221 71 D C 1.074 177.372 176.300 -0.004 0.000 1.101 71 D CA 0.714 54.707 54.000 -0.010 0.000 0.837 71 D CB -0.433 40.358 40.800 -0.015 0.000 0.938 71 D HN 0.663 nan 8.370 nan 0.000 0.508 72 G N -0.187 108.613 108.800 -0.000 0.000 2.179 72 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 72 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 72 G C 1.378 176.286 174.900 0.013 0.000 0.977 72 G CA 0.502 45.606 45.100 0.008 0.000 0.641 72 G HN 0.334 nan 8.290 nan 0.000 0.533 73 S N -1.398 114.305 115.700 0.006 0.000 2.368 73 S HA 0.264 4.734 4.470 -0.000 0.000 0.225 73 S C 1.012 175.628 174.600 0.026 0.000 1.030 73 S CA 1.463 59.668 58.200 0.008 0.000 0.999 73 S CB 0.250 63.444 63.200 -0.010 0.000 0.844 73 S HN 1.385 nan 8.310 nan 0.000 0.459 74 V N 0.310 120.242 119.914 0.030 0.000 3.188 74 V HA 0.445 4.565 4.120 -0.000 0.000 0.305 74 V C -1.802 174.329 176.094 0.061 0.000 1.232 74 V CA -1.128 61.209 62.300 0.063 0.000 1.043 74 V CB 2.327 34.187 31.823 0.063 0.000 1.068 74 V HN 0.103 nan 8.190 nan 0.000 0.439 75 K N 1.800 122.253 120.400 0.089 0.000 2.118 75 K HA 0.474 4.794 4.320 -0.000 0.000 0.254 75 K C 0.540 177.196 176.600 0.092 0.000 0.961 75 K CA -0.770 55.564 56.287 0.078 0.000 0.876 75 K CB 1.691 34.240 32.500 0.082 0.000 1.077 75 K HN 0.594 nan 8.250 nan 0.000 0.440 76 R N 2.059 122.602 120.500 0.072 0.000 2.105 76 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 76 R C 1.509 177.892 176.300 0.138 0.000 1.135 76 R CA 1.969 58.111 56.100 0.070 0.000 0.967 76 R CB -0.122 30.204 30.300 0.044 0.000 0.861 76 R HN 0.698 nan 8.270 nan 0.000 0.442 77 E N -0.292 120.003 120.200 0.158 0.000 2.472 77 E HA -0.140 4.210 4.350 -0.000 0.000 0.200 77 E C 0.062 176.792 176.600 0.217 0.000 1.046 77 E CA 0.844 57.356 56.400 0.187 0.000 0.871 77 E CB -0.072 29.712 29.700 0.139 0.000 0.806 77 E HN 0.412 nan 8.360 nan 0.000 0.533 78 D N 0.475 121.009 120.400 0.224 0.000 2.368 78 D HA 0.180 4.820 4.640 -0.000 0.000 0.218 78 D C -0.054 176.461 176.300 0.360 0.000 1.112 78 D CA -0.074 54.113 54.000 0.312 0.000 0.834 78 D CB 0.656 41.630 40.800 0.291 0.000 0.953 78 D HN 0.107 nan 8.370 nan 0.000 0.505 79 I N 1.044 121.784 120.570 0.283 0.000 2.436 79 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 79 I C -0.752 175.549 176.117 0.306 0.000 1.010 79 I CA -0.860 60.601 61.300 0.269 0.000 1.098 79 I CB 1.558 39.653 38.000 0.158 0.000 1.266 79 I HN -0.207 nan 8.210 nan 0.000 0.434 80 F N 8.587 128.659 119.950 0.202 0.000 2.325 80 F HA 0.373 4.900 4.527 -0.000 0.000 0.369 80 F C -0.959 174.934 175.800 0.154 0.000 1.095 80 F CA -0.658 57.421 58.000 0.132 0.000 1.082 80 F CB 0.609 39.627 39.000 0.030 0.000 1.289 80 F HN 0.372 nan 8.300 nan 0.000 0.462 81 Y N 4.940 125.169 120.300 -0.118 0.000 2.341 81 Y HA 0.550 5.100 4.550 -0.000 0.000 0.337 81 Y C -0.591 175.261 175.900 -0.081 0.000 1.014 81 Y CA -0.551 57.545 58.100 -0.008 0.000 1.111 81 Y CB 1.286 39.718 38.460 -0.046 0.000 1.194 81 Y HN 0.508 nan 8.280 nan 0.000 0.462 82 T N 4.926 119.004 114.554 -0.794 0.000 2.823 82 T HA 0.483 4.833 4.350 -0.000 0.000 0.279 82 T C -0.857 173.397 174.700 -0.742 0.000 0.998 82 T CA -0.637 61.147 62.100 -0.527 0.000 0.994 82 T CB 1.344 70.186 68.868 -0.044 0.000 0.960 82 T HN 0.606 nan 8.240 nan 0.000 0.448 83 S N 1.982 117.512 115.700 -0.284 0.000 2.709 83 S HA 0.761 5.231 4.470 -0.000 0.000 0.302 83 S C -1.482 173.122 174.600 0.006 0.000 1.127 83 S CA -0.868 57.309 58.200 -0.038 0.000 0.905 83 S CB 0.956 64.330 63.200 0.290 0.000 1.151 83 S HN 0.611 nan 8.310 nan 0.000 0.510 84 K N 1.280 121.647 120.400 -0.055 0.000 2.464 84 K HA 0.425 4.745 4.320 -0.000 0.000 0.253 84 K C -1.637 174.879 176.600 -0.140 0.000 0.933 84 K CA -0.833 55.300 56.287 -0.256 0.000 0.801 84 K CB 1.917 34.170 32.500 -0.413 0.000 1.271 84 K HN 0.457 nan 8.250 nan 0.000 0.430 85 L N 3.278 124.258 121.223 -0.405 0.000 2.315 85 L HA 0.229 4.569 4.340 -0.000 0.000 0.283 85 L C -0.334 176.678 176.870 0.236 0.000 1.089 85 L CA -0.008 54.771 54.840 -0.101 0.000 0.833 85 L CB 0.181 42.103 42.059 -0.229 0.000 1.170 85 L HN 0.636 nan 8.230 nan 0.000 0.442 86 W N 4.601 125.975 121.300 0.124 0.000 2.161 86 W HA 0.062 4.722 4.660 -0.000 0.000 0.344 86 W C 0.839 177.340 176.519 -0.030 0.000 1.262 86 W CA -0.444 56.967 57.345 0.110 0.000 1.270 86 W CB 1.250 30.812 29.460 0.170 0.000 1.126 86 W HN 0.706 nan 8.180 nan 0.000 0.598 87 S N 1.827 116.554 115.700 -1.622 0.000 2.493 87 S HA -0.257 4.213 4.470 -0.000 0.000 0.243 87 S C 1.324 175.370 174.600 -0.924 0.000 0.991 87 S CA 1.532 58.759 58.200 -1.621 0.000 0.957 87 S CB -0.329 61.875 63.200 -1.660 0.000 0.756 87 S HN 0.537 nan 8.310 nan 0.000 0.521 88 N N 0.369 118.790 118.700 -0.465 0.000 2.461 88 N HA 0.062 4.802 4.740 -0.000 0.000 0.188 88 N C 0.094 175.576 175.510 -0.046 0.000 1.134 88 N CA 0.198 53.179 53.050 -0.114 0.000 0.878 88 N CB 0.012 38.571 38.487 0.120 0.000 0.972 88 N HN 0.099 nan 8.380 nan 0.000 0.456 89 S N -0.644 115.019 115.700 -0.062 0.000 2.809 89 S HA 0.206 4.676 4.470 -0.000 0.000 0.248 89 S C 0.393 175.071 174.600 0.130 0.000 1.071 89 S CA -0.605 57.622 58.200 0.046 0.000 1.059 89 S CB -0.244 63.001 63.200 0.075 0.000 0.923 89 S HN 0.423 nan 8.310 nan 0.000 0.516 90 H N 1.278 120.338 119.070 -0.016 0.000 2.495 90 H HA 0.143 4.699 4.556 -0.000 0.000 0.287 90 H C 0.798 176.139 175.328 0.022 0.000 1.033 90 H CA 0.284 56.329 56.048 -0.004 0.000 1.307 90 H CB 0.328 30.070 29.762 -0.033 0.000 1.401 90 H HN 0.172 nan 8.280 nan 0.000 0.555 91 R N 1.457 122.044 120.500 0.144 0.000 2.522 91 R HA -0.062 4.278 4.340 -0.000 0.000 0.284 91 R C -1.808 174.539 176.300 0.078 0.000 1.032 91 R CA -1.221 54.934 56.100 0.091 0.000 1.049 91 R CB 0.231 30.571 30.300 0.067 0.000 0.956 91 R HN 0.174 nan 8.270 nan 0.000 0.422 92 P HA -0.315 nan 4.420 nan 0.000 0.218 92 P C 0.976 178.303 177.300 0.045 0.000 1.165 92 P CA 1.542 64.672 63.100 0.050 0.000 0.922 92 P CB 0.078 31.802 31.700 0.040 0.000 0.794 93 E N -0.140 120.084 120.200 0.039 0.000 2.472 93 E HA -0.131 4.219 4.350 -0.000 0.000 0.200 93 E C 1.511 178.133 176.600 0.036 0.000 1.046 93 E CA 1.023 57.442 56.400 0.032 0.000 0.871 93 E CB -0.902 28.814 29.700 0.027 0.000 0.806 93 E HN 0.338 nan 8.360 nan 0.000 0.533 94 L N 0.366 121.618 121.223 0.049 0.000 2.616 94 L HA 0.095 4.435 4.340 -0.000 0.000 0.229 94 L C 2.212 179.124 176.870 0.070 0.000 1.110 94 L CA -0.130 54.741 54.840 0.052 0.000 0.884 94 L CB 0.276 42.369 42.059 0.055 0.000 1.115 94 L HN -0.085 nan 8.230 nan 0.000 0.481 95 V N 0.506 120.470 119.914 0.084 0.000 2.261 95 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 95 V C 2.664 178.824 176.094 0.109 0.000 1.047 95 V CA 2.110 64.485 62.300 0.126 0.000 1.015 95 V CB -0.547 31.346 31.823 0.117 0.000 0.642 95 V HN 0.467 nan 8.190 nan 0.000 0.446 96 R N 0.550 121.079 120.500 0.049 0.000 2.081 96 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 96 R C -0.084 176.210 176.300 -0.009 0.000 1.131 96 R CA 1.904 58.005 56.100 0.002 0.000 0.960 96 R CB -1.312 28.982 30.300 -0.010 0.000 0.856 96 R HN 0.418 nan 8.270 nan 0.000 0.436 97 P HA -0.094 nan 4.420 nan 0.000 0.218 97 P C 0.612 177.908 177.300 -0.006 0.000 1.148 97 P CA 1.896 64.996 63.100 -0.000 0.000 0.822 97 P CB -0.009 31.697 31.700 0.010 0.000 0.784 98 A N -0.713 122.118 122.820 0.020 0.000 1.897 98 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 98 A C 2.072 179.667 177.584 0.019 0.000 1.181 98 A CA 1.243 53.290 52.037 0.018 0.000 0.620 98 A CB -1.583 17.476 19.000 0.099 0.000 0.821 98 A HN 0.145 nan 8.150 nan 0.000 0.443 99 L N 0.354 121.558 121.223 -0.032 0.000 2.017 99 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 99 L C 2.063 178.830 176.870 -0.171 0.000 1.073 99 L CA 2.366 57.027 54.840 -0.298 0.000 0.745 99 L CB -0.838 40.884 42.059 -0.562 0.000 0.894 99 L HN 0.516 nan 8.230 nan 0.000 0.432 100 E N -0.742 119.396 120.200 -0.105 0.000 2.153 100 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 100 E C 2.249 178.826 176.600 -0.040 0.000 0.988 100 E CA 0.938 57.298 56.400 -0.068 0.000 0.811 100 E CB -0.140 29.533 29.700 -0.046 0.000 0.746 100 E HN 0.468 nan 8.360 nan 0.000 0.466 101 R N 0.606 121.088 120.500 -0.029 0.000 2.075 101 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 101 R C 2.325 178.638 176.300 0.022 0.000 1.126 101 R CA 1.443 57.540 56.100 -0.005 0.000 0.963 101 R CB -0.021 30.267 30.300 -0.020 0.000 0.858 101 R HN -0.032 nan 8.270 nan 0.000 0.435 102 S N 1.015 116.734 115.700 0.031 0.000 2.368 102 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 102 S C 1.866 176.483 174.600 0.028 0.000 1.030 102 S CA 1.152 59.402 58.200 0.085 0.000 0.999 102 S CB -0.169 63.114 63.200 0.139 0.000 0.844 102 S HN 0.283 nan 8.310 nan 0.000 0.459 103 L N 1.206 122.415 121.223 -0.022 0.000 2.083 103 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 103 L C 2.528 179.369 176.870 -0.048 0.000 1.083 103 L CA 1.268 56.076 54.840 -0.052 0.000 0.752 103 L CB -0.389 41.629 42.059 -0.069 0.000 0.899 103 L HN 0.278 nan 8.230 nan 0.000 0.433 104 K N 0.489 120.873 120.400 -0.027 0.000 2.097 104 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 104 K C 1.741 178.330 176.600 -0.018 0.000 1.050 104 K CA 1.540 57.814 56.287 -0.021 0.000 0.938 104 K CB -0.014 32.481 32.500 -0.009 0.000 0.718 104 K HN 0.396 nan 8.250 nan 0.000 0.442 105 N N 0.213 118.914 118.700 0.000 0.000 2.142 105 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 105 N C 1.722 177.214 175.510 -0.030 0.000 1.023 105 N CA 0.981 54.034 53.050 0.005 0.000 0.852 105 N CB 0.012 38.526 38.487 0.046 0.000 0.998 105 N HN 0.103 nan 8.380 nan 0.000 0.424 106 L N 0.247 121.435 121.223 -0.058 0.000 2.179 106 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 106 L C 0.354 177.144 176.870 -0.133 0.000 1.096 106 L CA 0.408 55.169 54.840 -0.131 0.000 0.779 106 L CB -0.053 41.876 42.059 -0.216 0.000 0.922 106 L HN 0.141 nan 8.230 nan 0.000 0.443 107 Q N 0.374 120.114 119.800 -0.100 0.000 2.481 107 Q HA -0.140 4.200 4.340 -0.000 0.000 0.283 107 Q C -0.824 175.103 176.000 -0.122 0.000 1.292 107 Q CA 0.882 56.631 55.803 -0.090 0.000 0.819 107 Q CB -1.883 26.811 28.738 -0.074 0.000 1.202 107 Q HN 0.418 nan 8.270 nan 0.000 0.446 108 L N -0.734 120.399 121.223 -0.151 0.000 2.341 108 L HA 0.409 4.749 4.340 -0.000 0.000 0.267 108 L C 1.205 177.982 176.870 -0.155 0.000 1.009 108 L CA -0.890 53.828 54.840 -0.203 0.000 0.819 108 L CB 1.234 43.111 42.059 -0.305 0.000 1.323 108 L HN -0.148 nan 8.230 nan 0.000 0.425 109 D N 0.079 120.386 120.400 -0.155 0.000 2.289 109 D HA 0.022 4.662 4.640 -0.000 0.000 0.207 109 D C -0.549 175.784 176.300 0.055 0.000 0.966 109 D CA 1.290 55.276 54.000 -0.024 0.000 0.868 109 D CB 0.385 41.230 40.800 0.075 0.000 0.943 109 D HN 0.421 nan 8.370 nan 0.000 0.514 110 Y N -1.631 118.628 120.300 -0.068 0.000 2.656 110 Y HA 0.468 5.018 4.550 -0.000 0.000 0.334 110 Y C -1.115 174.750 175.900 -0.058 0.000 1.179 110 Y CA -1.756 56.295 58.100 -0.082 0.000 1.050 110 Y CB 0.868 39.274 38.460 -0.090 0.000 1.308 110 Y HN -0.240 nan 8.280 nan 0.000 0.456 111 V N -1.286 118.693 119.914 0.108 0.000 2.667 111 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 111 V C -0.448 175.691 176.094 0.076 0.000 1.048 111 V CA -0.502 61.850 62.300 0.087 0.000 0.928 111 V CB 1.840 33.719 31.823 0.092 0.000 1.004 111 V HN 0.924 nan 8.190 nan 0.000 0.444 112 D N 2.050 122.368 120.400 -0.136 0.000 2.224 112 D HA 0.163 4.803 4.640 -0.000 0.000 0.205 112 D C 0.067 176.061 176.300 -0.511 0.000 0.965 112 D CA 1.315 55.042 54.000 -0.454 0.000 0.852 112 D CB 0.193 40.328 40.800 -1.107 0.000 0.947 112 D HN 0.471 nan 8.370 nan 0.000 0.494 113 L N -0.427 120.585 121.223 -0.353 0.000 2.493 113 L HA 0.408 4.748 4.340 -0.000 0.000 0.265 113 L C -2.206 174.695 176.870 0.052 0.000 0.954 113 L CA -1.105 53.669 54.840 -0.110 0.000 0.844 113 L CB 1.694 43.752 42.059 -0.002 0.000 1.302 113 L HN -0.182 nan 8.230 nan 0.000 0.405 114 Y N 5.073 125.335 120.300 -0.063 0.000 2.350 114 Y HA 0.768 5.318 4.550 -0.000 0.000 0.338 114 Y C -1.420 174.486 175.900 0.011 0.000 0.961 114 Y CA -1.016 57.062 58.100 -0.037 0.000 1.100 114 Y CB 1.453 39.891 38.460 -0.038 0.000 1.179 114 Y HN 0.577 nan 8.280 nan 0.000 0.454 115 L N 6.105 127.192 121.223 -0.227 0.000 2.333 115 L HA 0.568 4.908 4.340 -0.000 0.000 0.269 115 L C -0.537 176.205 176.870 -0.212 0.000 1.010 115 L CA -1.160 53.593 54.840 -0.145 0.000 0.818 115 L CB 2.325 44.346 42.059 -0.062 0.000 1.306 115 L HN 0.493 nan 8.230 nan 0.000 0.430 116 I N 1.198 121.741 120.570 -0.046 0.000 2.363 116 I HA 0.013 4.183 4.170 -0.000 0.000 0.292 116 I C 1.225 177.463 176.117 0.202 0.000 1.075 116 I CA 0.131 61.468 61.300 0.062 0.000 1.333 116 I CB 0.713 38.786 38.000 0.122 0.000 1.415 116 I HN 0.707 nan 8.210 nan 0.000 0.502 117 H N 5.860 125.026 119.070 0.159 0.000 2.321 117 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 117 H C -0.273 175.302 175.328 0.412 0.000 1.087 117 H CA 1.174 57.389 56.048 0.278 0.000 1.319 117 H CB 0.472 30.470 29.762 0.394 0.000 1.379 117 H HN 0.467 nan 8.280 nan 0.000 0.501 118 F N -0.627 119.461 119.950 0.230 0.000 2.596 118 F HA 0.253 4.780 4.527 -0.000 0.000 0.311 118 F C -2.046 173.778 175.800 0.041 0.000 1.116 118 F CA -2.695 55.343 58.000 0.064 0.000 0.957 118 F CB 1.894 40.762 39.000 -0.221 0.000 1.250 118 F HN -0.168 nan 8.300 nan 0.000 0.444 119 P HA -0.053 nan 4.420 nan 0.000 0.226 119 P C 0.042 177.187 177.300 -0.259 0.000 1.153 119 P CA 0.907 63.696 63.100 -0.519 0.000 0.777 119 P CB 0.418 31.516 31.700 -1.005 0.000 0.794 120 V N 1.290 121.094 119.914 -0.183 0.000 2.432 120 V HA 0.125 4.245 4.120 -0.000 0.000 0.271 120 V C 0.695 176.793 176.094 0.007 0.000 1.046 120 V CA -0.036 62.270 62.300 0.010 0.000 0.945 120 V CB 0.867 32.813 31.823 0.206 0.000 0.992 120 V HN 0.037 nan 8.190 nan 0.000 0.471 121 S N 4.064 119.810 115.700 0.076 0.000 2.585 121 S HA 0.702 5.172 4.470 -0.000 0.000 0.277 121 S C -0.095 174.515 174.600 0.017 0.000 1.241 121 S CA -0.627 57.545 58.200 -0.046 0.000 1.041 121 S CB 1.758 65.049 63.200 0.151 0.000 0.987 121 S HN 0.809 nan 8.310 nan 0.000 0.512 122 V N -0.477 119.361 119.914 -0.126 0.000 3.046 122 V HA 0.706 4.826 4.120 -0.000 0.000 0.316 122 V C -0.506 175.576 176.094 -0.019 0.000 1.104 122 V CA -1.438 60.850 62.300 -0.020 0.000 1.006 122 V CB 1.274 33.085 31.823 -0.021 0.000 1.058 122 V HN 0.537 nan 8.190 nan 0.000 0.440 123 K N 2.572 122.980 120.400 0.013 0.000 2.485 123 K HA 0.362 4.682 4.320 -0.000 0.000 0.277 123 K C -2.494 174.123 176.600 0.028 0.000 0.990 123 K CA -1.128 55.173 56.287 0.024 0.000 0.994 123 K CB -0.015 32.500 32.500 0.026 0.000 0.906 123 K HN 0.634 nan 8.250 nan 0.000 0.488 124 P HA 0.217 nan 4.420 nan 0.000 0.268 124 P C -0.525 176.806 177.300 0.051 0.000 1.208 124 P CA 0.118 63.243 63.100 0.040 0.000 0.777 124 P CB 0.808 32.531 31.700 0.038 0.000 0.875 125 G N 0.718 109.556 108.800 0.064 0.000 2.361 125 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.331 125 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.331 125 G C 0.265 175.222 174.900 0.095 0.000 1.324 125 G CA -0.550 44.591 45.100 0.069 0.000 0.984 125 G HN 0.373 nan 8.290 nan 0.000 0.586 126 E N -0.105 120.149 120.200 0.090 0.000 2.072 126 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 126 E C 0.444 177.124 176.600 0.133 0.000 0.985 126 E CA 0.716 57.182 56.400 0.111 0.000 0.801 126 E CB 0.032 29.782 29.700 0.084 0.000 0.750 126 E HN 0.430 nan 8.360 nan 0.000 0.452 127 E N 1.334 121.599 120.200 0.110 0.000 2.417 127 E HA -0.059 4.291 4.350 -0.000 0.000 0.261 127 E C 1.262 177.969 176.600 0.178 0.000 1.000 127 E CA 0.057 56.525 56.400 0.113 0.000 0.919 127 E CB 1.425 31.177 29.700 0.087 0.000 0.955 127 E HN 0.084 nan 8.360 nan 0.000 0.455 128 V N 1.610 121.632 119.914 0.179 0.000 2.667 128 V HA -0.033 4.087 4.120 -0.000 0.000 0.252 128 V C 1.235 177.608 176.094 0.465 0.000 1.065 128 V CA 1.117 63.595 62.300 0.297 0.000 1.083 128 V CB -0.199 31.571 31.823 -0.087 0.000 0.692 128 V HN 0.480 nan 8.190 nan 0.000 0.468 129 I N 3.578 124.317 120.570 0.282 0.000 2.750 129 I HA 0.345 4.515 4.170 -0.000 0.000 0.279 129 I C -2.528 173.673 176.117 0.139 0.000 1.206 129 I CA -1.661 59.809 61.300 0.283 0.000 1.101 129 I CB 1.622 39.779 38.000 0.261 0.000 1.431 129 I HN 0.173 nan 8.210 nan 0.000 0.551 130 P HA 0.177 nan 4.420 nan 0.000 0.271 130 P C -0.911 176.383 177.300 -0.009 0.000 1.220 130 P CA -0.005 63.123 63.100 0.046 0.000 0.768 130 P CB 1.089 32.815 31.700 0.044 0.000 0.848 131 K N 1.834 122.227 120.400 -0.012 0.000 2.426 131 K HA 0.300 4.620 4.320 -0.000 0.000 0.251 131 K C -0.115 176.471 176.600 -0.023 0.000 0.941 131 K CA -0.810 55.454 56.287 -0.038 0.000 0.808 131 K CB 1.584 34.063 32.500 -0.035 0.000 1.265 131 K HN 0.461 nan 8.250 nan 0.000 0.432 132 D N 0.294 120.678 120.400 -0.027 0.000 2.447 132 D HA -0.073 4.566 4.640 -0.000 0.000 0.265 132 D C 0.891 177.185 176.300 -0.010 0.000 1.250 132 D CA -0.253 53.739 54.000 -0.013 0.000 1.046 132 D CB 0.446 41.241 40.800 -0.009 0.000 1.095 132 D HN 0.659 nan 8.370 nan 0.000 0.555 133 E N -0.512 119.685 120.200 -0.005 0.000 2.331 133 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 133 E C 0.413 177.008 176.600 -0.007 0.000 1.008 133 E CA 1.119 57.516 56.400 -0.004 0.000 0.843 133 E CB -0.708 28.991 29.700 -0.001 0.000 0.761 133 E HN 0.507 nan 8.360 nan 0.000 0.507 134 N N -0.103 118.592 118.700 -0.009 0.000 2.235 134 N HA 0.174 4.914 4.740 -0.000 0.000 0.209 134 N C 0.466 175.965 175.510 -0.017 0.000 1.122 134 N CA 0.217 53.260 53.050 -0.010 0.000 0.845 134 N CB 1.222 39.705 38.487 -0.006 0.000 1.004 134 N HN 0.338 nan 8.380 nan 0.000 0.499 135 G N 1.089 109.875 108.800 -0.022 0.000 2.162 135 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 135 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 135 G C -0.063 174.810 174.900 -0.045 0.000 0.976 135 G CA 0.002 45.082 45.100 -0.033 0.000 0.655 135 G HN 0.275 nan 8.290 nan 0.000 0.533 136 K N 0.303 120.679 120.400 -0.040 0.000 2.322 136 K HA 0.492 4.812 4.320 -0.000 0.000 0.283 136 K C 0.929 177.461 176.600 -0.112 0.000 1.042 136 K CA -0.565 55.692 56.287 -0.051 0.000 0.958 136 K CB 1.184 33.674 32.500 -0.016 0.000 0.984 136 K HN 0.289 nan 8.250 nan 0.000 0.473 137 I N 3.767 124.213 120.570 -0.207 0.000 2.648 137 I HA -0.084 4.086 4.170 -0.000 0.000 0.284 137 I C 0.304 176.127 176.117 -0.490 0.000 1.153 137 I CA -0.022 61.048 61.300 -0.383 0.000 1.426 137 I CB 0.300 37.921 38.000 -0.631 0.000 1.381 137 I HN 0.351 nan 8.210 nan 0.000 0.571 138 L N 7.642 128.675 121.223 -0.317 0.000 2.356 138 L HA 0.262 4.602 4.340 -0.000 0.000 0.282 138 L C -0.306 176.458 176.870 -0.178 0.000 1.132 138 L CA -0.292 54.440 54.840 -0.180 0.000 0.923 138 L CB -0.504 41.518 42.059 -0.062 0.000 1.278 138 L HN 0.357 nan 8.230 nan 0.000 0.436 139 F N 1.146 121.142 119.950 0.076 0.000 2.450 139 F HA 0.227 4.754 4.527 -0.000 0.000 0.339 139 F C 0.675 176.501 175.800 0.042 0.000 1.146 139 F CA -0.153 57.889 58.000 0.070 0.000 1.267 139 F CB 0.512 39.557 39.000 0.076 0.000 1.178 139 F HN 0.347 nan 8.300 nan 0.000 0.585 140 D N -0.500 120.046 120.400 0.244 0.000 2.575 140 D HA 0.330 4.970 4.640 -0.000 0.000 0.236 140 D C -1.204 175.165 176.300 0.114 0.000 1.075 140 D CA -0.453 53.627 54.000 0.134 0.000 0.860 140 D CB 1.730 42.580 40.800 0.083 0.000 1.475 140 D HN 0.367 nan 8.370 nan 0.000 0.474 141 T N 1.920 116.522 114.554 0.079 0.000 2.738 141 T HA 0.529 4.879 4.350 -0.000 0.000 0.298 141 T C -0.649 174.080 174.700 0.048 0.000 0.962 141 T CA -0.404 61.727 62.100 0.052 0.000 0.972 141 T CB 0.497 69.387 68.868 0.037 0.000 0.928 141 T HN 0.157 nan 8.240 nan 0.000 0.474 142 V N 3.078 123.020 119.914 0.046 0.000 2.760 142 V HA 0.343 4.463 4.120 -0.000 0.000 0.309 142 V C -0.443 175.660 176.094 0.015 0.000 1.077 142 V CA -1.175 61.153 62.300 0.046 0.000 0.910 142 V CB 2.281 34.157 31.823 0.088 0.000 1.008 142 V HN 0.722 nan 8.190 nan 0.000 0.424 143 D N 3.395 123.802 120.400 0.012 0.000 2.344 143 D HA 0.221 4.861 4.640 -0.000 0.000 0.253 143 D C 1.076 177.376 176.300 0.000 0.000 1.255 143 D CA 0.078 54.078 54.000 -0.001 0.000 0.894 143 D CB 1.042 41.847 40.800 0.009 0.000 1.067 143 D HN 0.486 nan 8.370 nan 0.000 0.492 144 L N 2.750 123.954 121.223 -0.032 0.000 2.187 144 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 144 L C 2.334 179.247 176.870 0.072 0.000 1.100 144 L CA 0.585 55.410 54.840 -0.025 0.000 0.765 144 L CB -0.240 41.770 42.059 -0.083 0.000 0.904 144 L HN 0.535 nan 8.230 nan 0.000 0.437 145 C N -0.475 118.861 119.300 0.060 0.000 2.435 145 C HA -0.105 4.355 4.460 -0.000 0.000 0.279 145 C C 3.059 178.139 174.990 0.151 0.000 1.321 145 C CA 0.746 59.833 59.018 0.114 0.000 1.752 145 C CB -0.960 26.816 27.740 0.059 0.000 1.959 145 C HN 0.625 nan 8.230 nan 0.000 0.500 146 A N 0.024 122.899 122.820 0.093 0.000 1.929 146 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 146 A C 2.185 179.822 177.584 0.088 0.000 1.176 146 A CA 2.134 54.218 52.037 0.078 0.000 0.628 146 A CB -0.898 18.132 19.000 0.050 0.000 0.816 146 A HN 0.528 nan 8.150 nan 0.000 0.444 147 T N -1.274 113.334 114.554 0.091 0.000 2.746 147 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 147 T C 1.620 176.402 174.700 0.137 0.000 1.039 147 T CA 1.111 63.261 62.100 0.083 0.000 1.142 147 T CB -0.335 68.539 68.868 0.011 0.000 0.866 147 T HN 0.692 nan 8.240 nan 0.000 0.444 148 W N 2.000 123.300 121.300 0.001 0.000 2.358 148 W HA -0.124 4.536 4.660 -0.000 0.000 0.303 148 W C 1.909 178.453 176.519 0.041 0.000 1.208 148 W CA 1.185 58.542 57.345 0.019 0.000 1.274 148 W CB -0.110 29.363 29.460 0.021 0.000 1.138 148 W HN 0.406 nan 8.180 nan 0.000 0.515 149 E N 0.164 120.399 120.200 0.058 0.000 2.118 149 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 149 E C 2.327 178.874 176.600 -0.087 0.000 0.992 149 E CA 1.385 57.764 56.400 -0.035 0.000 0.804 149 E CB -0.344 29.376 29.700 0.032 0.000 0.741 149 E HN 0.229 nan 8.360 nan 0.000 0.458 150 A N 0.643 123.434 122.820 -0.048 0.000 2.015 150 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 150 A C 2.065 179.601 177.584 -0.080 0.000 1.163 150 A CA 0.937 52.953 52.037 -0.035 0.000 0.646 150 A CB -0.158 18.850 19.000 0.013 0.000 0.806 150 A HN 0.120 nan 8.150 nan 0.000 0.448 151 M N -0.422 119.069 119.600 -0.181 0.000 2.156 151 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 151 M C 1.871 177.968 176.300 -0.337 0.000 1.067 151 M CA 1.321 56.461 55.300 -0.267 0.000 1.131 151 M CB -1.349 30.943 32.600 -0.512 0.000 1.368 151 M HN 0.524 nan 8.290 nan 0.000 0.416 152 E N 0.416 120.353 120.200 -0.438 0.000 2.118 152 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 152 E C 1.982 178.570 176.600 -0.021 0.000 0.992 152 E CA 1.156 57.451 56.400 -0.175 0.000 0.804 152 E CB -0.134 29.490 29.700 -0.126 0.000 0.741 152 E HN 0.509 nan 8.360 nan 0.000 0.458 153 K N 0.089 120.455 120.400 -0.057 0.000 2.148 153 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 153 K C 2.179 178.760 176.600 -0.033 0.000 1.050 153 K CA 0.931 57.206 56.287 -0.021 0.000 0.942 153 K CB -0.078 32.407 32.500 -0.025 0.000 0.724 153 K HN 0.170 nan 8.250 nan 0.000 0.446 154 C N 1.071 120.335 119.300 -0.060 0.000 2.435 154 C HA -0.054 4.406 4.460 -0.000 0.000 0.279 154 C C 2.571 177.510 174.990 -0.085 0.000 1.321 154 C CA 0.542 59.518 59.018 -0.071 0.000 1.752 154 C CB -0.415 27.282 27.740 -0.072 0.000 1.959 154 C HN 0.478 nan 8.230 nan 0.000 0.500 155 K N 0.898 121.236 120.400 -0.103 0.000 2.062 155 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 155 K C 1.459 178.003 176.600 -0.093 0.000 1.051 155 K CA 1.576 57.773 56.287 -0.150 0.000 0.941 155 K CB -0.213 32.102 32.500 -0.309 0.000 0.719 155 K HN 0.348 nan 8.250 nan 0.000 0.440 156 D N 0.421 120.818 120.400 -0.005 0.000 2.218 156 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 156 D C 1.440 177.737 176.300 -0.005 0.000 0.976 156 D CA 1.106 55.128 54.000 0.037 0.000 0.853 156 D CB 0.082 40.934 40.800 0.088 0.000 0.939 156 D HN 0.378 nan 8.370 nan 0.000 0.481 157 A N -0.213 122.593 122.820 -0.025 0.000 2.208 157 A HA 0.361 4.681 4.320 -0.000 0.000 0.209 157 A C 1.844 179.401 177.584 -0.044 0.000 1.161 157 A CA 1.094 53.113 52.037 -0.030 0.000 0.782 157 A CB -0.140 18.841 19.000 -0.033 0.000 0.816 157 A HN 0.236 nan 8.150 nan 0.000 0.477 158 G N -1.032 107.731 108.800 -0.063 0.000 2.162 158 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 158 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 158 G C 0.818 175.673 174.900 -0.074 0.000 0.976 158 G CA 0.591 45.638 45.100 -0.088 0.000 0.655 158 G HN 0.448 nan 8.290 nan 0.000 0.533 159 L N -0.301 120.884 121.223 -0.062 0.000 2.240 159 L HA 0.434 4.774 4.340 -0.000 0.000 0.211 159 L C 1.628 178.467 176.870 -0.052 0.000 1.106 159 L CA 1.259 56.070 54.840 -0.049 0.000 0.793 159 L CB -0.071 41.929 42.059 -0.097 0.000 0.927 159 L HN 0.572 nan 8.230 nan 0.000 0.446 160 A N -0.977 121.790 122.820 -0.088 0.000 2.353 160 A HA 0.405 4.724 4.320 -0.000 0.000 0.299 160 A C 0.413 177.919 177.584 -0.130 0.000 1.089 160 A CA -0.680 51.306 52.037 -0.085 0.000 0.736 160 A CB 1.157 20.111 19.000 -0.076 0.000 1.195 160 A HN -0.156 nan 8.150 nan 0.000 0.447 161 K N 0.784 121.073 120.400 -0.185 0.000 2.057 161 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 161 K C 0.400 176.882 176.600 -0.196 0.000 1.050 161 K CA 1.298 57.393 56.287 -0.321 0.000 0.935 161 K CB -0.097 32.019 32.500 -0.641 0.000 0.715 161 K HN 0.609 nan 8.250 nan 0.000 0.439 162 S N -0.087 115.531 115.700 -0.136 0.000 2.599 162 S HA 0.642 5.112 4.470 -0.000 0.000 0.287 162 S C -0.272 174.327 174.600 -0.002 0.000 1.105 162 S CA -0.949 57.243 58.200 -0.014 0.000 0.899 162 S CB 2.150 65.411 63.200 0.102 0.000 1.100 162 S HN 0.250 nan 8.310 nan 0.000 0.482 163 I N -1.247 119.341 120.570 0.031 0.000 2.647 163 I HA 1.016 5.186 4.170 -0.000 0.000 0.295 163 I C -0.011 176.268 176.117 0.269 0.000 1.078 163 I CA -0.769 60.575 61.300 0.073 0.000 1.048 163 I CB 1.901 39.803 38.000 -0.163 0.000 1.239 163 I HN 0.757 nan 8.210 nan 0.000 0.421 164 G N 3.293 112.258 108.800 0.275 0.000 2.782 164 G HA2 0.740 4.700 3.960 -0.000 0.000 0.304 164 G HA3 0.740 4.700 3.960 -0.000 0.000 0.304 164 G C -1.093 173.858 174.900 0.086 0.000 1.315 164 G CA -0.271 44.964 45.100 0.224 0.000 0.791 164 G HN 1.075 nan 8.290 nan 0.000 0.519 165 V N -3.075 116.742 119.914 -0.161 0.000 3.158 165 V HA 0.956 5.076 4.120 -0.000 0.000 0.311 165 V C -0.387 175.607 176.094 -0.167 0.000 1.181 165 V CA -0.644 61.403 62.300 -0.422 0.000 1.054 165 V CB 1.442 32.435 31.823 -1.383 0.000 1.085 165 V HN 1.337 nan 8.190 nan 0.000 0.446 166 S N 0.361 116.051 115.700 -0.017 0.000 2.536 166 S HA 0.560 5.030 4.470 -0.000 0.000 0.271 166 S C -0.213 174.671 174.600 0.473 0.000 1.134 166 S CA 0.065 58.426 58.200 0.269 0.000 0.897 166 S CB 0.854 64.245 63.200 0.319 0.000 1.094 166 S HN 1.329 nan 8.310 nan 0.000 0.473 167 N N 0.789 119.795 118.700 0.510 0.000 2.747 167 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 167 N C -1.291 174.382 175.510 0.273 0.000 1.107 167 N CA 0.708 54.055 53.050 0.495 0.000 0.707 167 N CB -1.271 37.559 38.487 0.573 0.000 1.054 167 N HN 0.357 nan 8.380 nan 0.000 0.555 168 F N 1.188 121.148 119.950 0.016 0.000 2.397 168 F HA 0.431 4.958 4.527 -0.000 0.000 0.331 168 F C 1.149 176.935 175.800 -0.023 0.000 1.090 168 F CA -1.133 56.815 58.000 -0.086 0.000 1.065 168 F CB 0.843 39.794 39.000 -0.082 0.000 1.184 168 F HN 0.082 nan 8.300 nan 0.000 0.499 169 N N -0.123 118.579 118.700 0.003 0.000 2.604 169 N HA 0.160 4.900 4.740 -0.000 0.000 0.297 169 N C 0.859 176.328 175.510 -0.068 0.000 1.266 169 N CA -0.378 52.672 53.050 -0.000 0.000 0.961 169 N CB -0.190 38.243 38.487 -0.089 0.000 1.166 169 N HN 0.601 nan 8.380 nan 0.000 0.601 170 H N -0.416 118.454 119.070 -0.333 0.000 2.289 170 H HA -0.083 4.473 4.556 -0.000 0.000 0.296 170 H C 2.049 177.112 175.328 -0.443 0.000 1.091 170 H CA 2.500 58.183 56.048 -0.609 0.000 1.274 170 H CB 0.081 29.216 29.762 -1.044 0.000 1.364 170 H HN 0.614 nan 8.280 nan 0.000 0.490 171 R N -0.072 120.191 120.500 -0.395 0.000 2.083 171 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 171 R C 2.423 178.552 176.300 -0.286 0.000 1.137 171 R CA 1.801 57.691 56.100 -0.350 0.000 0.951 171 R CB -0.322 29.837 30.300 -0.237 0.000 0.851 171 R HN 0.415 nan 8.270 nan 0.000 0.434 172 L N 0.562 121.631 121.223 -0.256 0.000 2.046 172 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 172 L C 2.483 179.343 176.870 -0.016 0.000 1.077 172 L CA 1.061 55.763 54.840 -0.231 0.000 0.747 172 L CB -0.348 41.401 42.059 -0.517 0.000 0.896 172 L HN 0.274 nan 8.230 nan 0.000 0.432 173 L N -0.785 120.458 121.223 0.032 0.000 1.994 173 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 173 L C 2.790 179.650 176.870 -0.018 0.000 1.071 173 L CA 1.112 55.999 54.840 0.079 0.000 0.745 173 L CB -0.556 41.636 42.059 0.223 0.000 0.892 173 L HN 0.251 nan 8.230 nan 0.000 0.431 174 E N -0.206 119.918 120.200 -0.126 0.000 2.097 174 E HA -0.324 4.026 4.350 -0.000 0.000 0.196 174 E C 2.083 178.619 176.600 -0.107 0.000 1.000 174 E CA 1.718 58.041 56.400 -0.127 0.000 0.804 174 E CB -0.344 29.167 29.700 -0.316 0.000 0.740 174 E HN 0.481 nan 8.360 nan 0.000 0.454 175 M N 0.249 119.771 119.600 -0.129 0.000 2.106 175 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 175 M C 1.871 178.114 176.300 -0.094 0.000 1.068 175 M CA 1.430 56.667 55.300 -0.106 0.000 1.100 175 M CB 0.077 32.605 32.600 -0.119 0.000 1.351 175 M HN 0.011 nan 8.290 nan 0.000 0.404 176 I N 0.353 120.848 120.570 -0.124 0.000 2.277 176 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 176 I C 2.292 178.303 176.117 -0.176 0.000 1.094 176 I CA 1.302 62.466 61.300 -0.226 0.000 1.393 176 I CB -1.359 36.362 38.000 -0.464 0.000 1.078 176 I HN 0.408 nan 8.210 nan 0.000 0.417 177 L N 0.376 121.524 121.223 -0.126 0.000 2.191 177 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 177 L C 1.448 178.297 176.870 -0.035 0.000 1.103 177 L CA 1.380 56.180 54.840 -0.067 0.000 0.769 177 L CB -0.643 41.401 42.059 -0.025 0.000 0.908 177 L HN 0.359 nan 8.230 nan 0.000 0.438 178 N N -0.483 118.194 118.700 -0.038 0.000 2.280 178 N HA -0.008 4.732 4.740 -0.000 0.000 0.192 178 N C 0.396 175.895 175.510 -0.020 0.000 1.109 178 N CA -0.189 52.846 53.050 -0.025 0.000 0.855 178 N CB 0.370 38.839 38.487 -0.030 0.000 0.974 178 N HN 0.163 nan 8.380 nan 0.000 0.482 179 K N 2.732 123.121 120.400 -0.019 0.000 2.447 179 K HA 0.113 4.433 4.320 -0.000 0.000 0.281 179 K C -2.539 174.069 176.600 0.014 0.000 1.031 179 K CA -1.393 54.895 56.287 0.002 0.000 1.019 179 K CB 0.510 33.024 32.500 0.023 0.000 0.918 179 K HN -0.174 nan 8.250 nan 0.000 0.476 180 P HA 0.028 nan 4.420 nan 0.000 0.264 180 P C 0.111 177.419 177.300 0.015 0.000 1.193 180 P CA 0.632 63.737 63.100 0.008 0.000 0.763 180 P CB 0.794 32.497 31.700 0.005 0.000 0.810 181 G N 1.958 110.761 108.800 0.006 0.000 2.148 181 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 181 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 181 G C 0.008 174.910 174.900 0.004 0.000 0.981 181 G CA -0.240 44.860 45.100 -0.001 0.000 0.670 181 G HN 0.606 nan 8.290 nan 0.000 0.528 182 L N 0.335 121.574 121.223 0.027 0.000 2.578 182 L HA 0.438 4.778 4.340 -0.000 0.000 0.279 182 L C 1.447 178.313 176.870 -0.007 0.000 1.227 182 L CA 1.762 56.641 54.840 0.065 0.000 0.900 182 L CB 0.641 42.744 42.059 0.074 0.000 1.144 182 L HN 0.268 nan 8.230 nan 0.000 0.496 183 K N 3.306 123.670 120.400 -0.060 0.000 2.262 183 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 183 K C -0.699 175.653 176.600 -0.413 0.000 1.058 183 K CA 0.215 56.299 56.287 -0.339 0.000 0.974 183 K CB 0.325 32.476 32.500 -0.580 0.000 0.910 183 K HN 0.577 nan 8.250 nan 0.000 0.484 184 Y N 1.568 121.975 120.300 0.179 0.000 2.346 184 Y HA 0.345 4.895 4.550 -0.000 0.000 0.332 184 Y C -0.749 175.380 175.900 0.382 0.000 0.985 184 Y CA -1.244 56.981 58.100 0.208 0.000 1.112 184 Y CB 1.556 40.095 38.460 0.131 0.000 1.170 184 Y HN -0.214 nan 8.280 nan 0.000 0.447 185 K N 4.766 125.390 120.400 0.372 0.000 2.219 185 K HA 0.251 4.571 4.320 -0.000 0.000 0.258 185 K C -2.461 174.317 176.600 0.297 0.000 1.008 185 K CA -1.596 54.825 56.287 0.223 0.000 0.928 185 K CB 0.166 32.719 32.500 0.089 0.000 0.983 185 K HN 0.315 nan 8.250 nan 0.000 0.484 186 P HA -0.053 nan 4.420 nan 0.000 0.275 186 P C 0.718 178.079 177.300 0.101 0.000 1.227 186 P CA -0.170 63.009 63.100 0.131 0.000 0.781 186 P CB 0.904 32.441 31.700 -0.272 0.000 0.906 187 V N 0.480 120.479 119.914 0.142 0.000 2.871 187 V HA 0.007 4.127 4.120 -0.000 0.000 0.256 187 V C 0.963 177.093 176.094 0.060 0.000 1.082 187 V CA 1.006 63.360 62.300 0.090 0.000 1.105 187 V CB -1.305 30.586 31.823 0.114 0.000 0.713 187 V HN 0.787 nan 8.190 nan 0.000 0.473 188 C N -1.100 118.235 119.300 0.058 0.000 3.320 188 C HA 0.781 5.241 4.460 -0.000 0.000 0.335 188 C C -0.997 174.005 174.990 0.020 0.000 1.430 188 C CA -0.582 58.466 59.018 0.050 0.000 1.271 188 C CB 1.087 28.881 27.740 0.091 0.000 1.609 188 C HN 0.402 nan 8.230 nan 0.000 0.457 189 N N 1.033 119.765 118.700 0.053 0.000 2.577 189 N HA 0.276 5.016 4.740 -0.000 0.000 0.275 189 N C -1.257 174.335 175.510 0.137 0.000 1.091 189 N CA 0.072 53.161 53.050 0.064 0.000 0.843 189 N CB 1.482 40.024 38.487 0.092 0.000 1.295 189 N HN 0.926 nan 8.380 nan 0.000 0.530 190 Q N 3.166 123.074 119.800 0.179 0.000 2.307 190 Q HA 0.480 4.820 4.340 -0.000 0.000 0.259 190 Q C -0.632 175.582 176.000 0.357 0.000 0.998 190 Q CA -0.419 55.543 55.803 0.265 0.000 0.923 190 Q CB 0.516 29.432 28.738 0.296 0.000 1.196 190 Q HN 0.469 nan 8.270 nan 0.000 0.416 191 V N 0.359 120.388 119.914 0.192 0.000 3.159 191 V HA 0.504 4.624 4.120 -0.000 0.000 0.308 191 V C -0.617 175.062 176.094 -0.691 0.000 1.190 191 V CA -1.261 61.016 62.300 -0.038 0.000 1.037 191 V CB 1.726 33.618 31.823 0.114 0.000 1.060 191 V HN 0.845 nan 8.190 nan 0.000 0.437 192 E N 0.223 119.739 120.200 -1.140 0.000 2.415 192 E HA 0.363 4.713 4.350 -0.000 0.000 0.263 192 E C -1.030 175.438 176.600 -0.221 0.000 0.995 192 E CA 0.056 55.915 56.400 -0.903 0.000 0.915 192 E CB 0.741 30.166 29.700 -0.458 0.000 0.951 192 E HN 0.959 nan 8.360 nan 0.000 0.449 193 C N 7.030 126.301 119.300 -0.048 0.000 2.871 193 C HA 0.477 4.937 4.460 -0.000 0.000 0.378 193 C C -1.452 173.611 174.990 0.122 0.000 1.052 193 C CA -0.367 58.653 59.018 0.003 0.000 1.250 193 C CB 0.530 28.281 27.740 0.018 0.000 1.689 193 C HN 0.969 nan 8.230 nan 0.000 0.506 194 H N 2.394 121.590 119.070 0.209 0.000 2.902 194 H HA 0.387 4.943 4.556 -0.000 0.000 0.297 194 H C -2.858 172.577 175.328 0.178 0.000 1.406 194 H CA -1.145 55.017 56.048 0.190 0.000 1.134 194 H CB 0.460 30.324 29.762 0.169 0.000 1.833 194 H HN 0.104 nan 8.280 nan 0.000 0.527 195 P HA -0.121 nan 4.420 nan 0.000 0.221 195 P C 0.631 178.048 177.300 0.195 0.000 1.145 195 P CA 1.421 64.511 63.100 -0.016 0.000 0.795 195 P CB -0.051 31.498 31.700 -0.252 0.000 0.775 196 Y N -3.099 117.399 120.300 0.329 0.000 2.466 196 Y HA 0.316 4.866 4.550 -0.000 0.000 0.272 196 Y C 0.631 176.626 175.900 0.160 0.000 1.169 196 Y CA -0.433 57.816 58.100 0.249 0.000 1.285 196 Y CB -0.302 38.344 38.460 0.310 0.000 1.078 196 Y HN -0.107 nan 8.280 nan 0.000 0.523 197 F N 1.284 121.148 119.950 -0.144 0.000 3.020 197 F HA 0.180 4.707 4.527 -0.000 0.000 0.389 197 F C 0.353 175.985 175.800 -0.279 0.000 1.265 197 F CA -1.042 56.791 58.000 -0.277 0.000 1.195 197 F CB -0.023 38.720 39.000 -0.430 0.000 2.250 197 F HN -0.076 nan 8.300 nan 0.000 0.627 198 N N 0.838 119.426 118.700 -0.187 0.000 2.521 198 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 198 N C 0.388 175.817 175.510 -0.135 0.000 1.146 198 N CA 0.597 53.609 53.050 -0.063 0.000 0.893 198 N CB -0.131 38.418 38.487 0.102 0.000 0.975 198 N HN 0.522 nan 8.380 nan 0.000 0.451 199 Q N -1.034 118.578 119.800 -0.314 0.000 2.461 199 Q HA -0.303 4.037 4.340 -0.000 0.000 0.273 199 Q C 0.837 176.743 176.000 -0.157 0.000 1.163 199 Q CA 0.627 56.290 55.803 -0.233 0.000 0.929 199 Q CB -1.293 27.406 28.738 -0.065 0.000 1.334 199 Q HN 0.627 nan 8.270 nan 0.000 0.499 200 R N 1.435 121.830 120.500 -0.174 0.000 2.136 200 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 200 R C 1.736 177.941 176.300 -0.158 0.000 1.131 200 R CA 2.305 58.324 56.100 -0.135 0.000 0.937 200 R CB -0.039 30.184 30.300 -0.129 0.000 0.863 200 R HN 0.451 nan 8.270 nan 0.000 0.435 201 K N 0.084 120.326 120.400 -0.263 0.000 2.009 201 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 201 K C 2.144 178.582 176.600 -0.270 0.000 1.049 201 K CA 1.444 57.477 56.287 -0.423 0.000 0.929 201 K CB -0.364 31.621 32.500 -0.857 0.000 0.714 201 K HN 0.101 nan 8.250 nan 0.000 0.440 202 L N 1.408 122.577 121.223 -0.091 0.000 2.083 202 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 202 L C 2.054 179.045 176.870 0.201 0.000 1.083 202 L CA 1.226 56.203 54.840 0.228 0.000 0.752 202 L CB -0.495 41.718 42.059 0.257 0.000 0.899 202 L HN 0.105 nan 8.230 nan 0.000 0.433 203 L N -0.476 120.788 121.223 0.068 0.000 2.017 203 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 203 L C 2.111 179.006 176.870 0.042 0.000 1.073 203 L CA 1.960 56.826 54.840 0.043 0.000 0.745 203 L CB -1.104 40.945 42.059 -0.017 0.000 0.894 203 L HN 0.298 nan 8.230 nan 0.000 0.432 204 D N -1.000 119.414 120.400 0.024 0.000 2.117 204 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 204 D C 2.045 178.390 176.300 0.074 0.000 0.987 204 D CA 1.511 55.524 54.000 0.021 0.000 0.829 204 D CB -0.264 40.532 40.800 -0.007 0.000 0.961 204 D HN 0.418 nan 8.370 nan 0.000 0.460 205 F N 1.394 121.370 119.950 0.042 0.000 2.102 205 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 205 F C 2.358 178.212 175.800 0.090 0.000 1.105 205 F CA 1.110 59.181 58.000 0.118 0.000 1.239 205 F CB -0.516 38.646 39.000 0.270 0.000 0.991 205 F HN -0.015 nan 8.300 nan 0.000 0.474 206 C N 1.039 120.342 119.300 0.006 0.000 2.413 206 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 206 C C 2.733 177.630 174.990 -0.154 0.000 1.248 206 C CA 1.344 60.298 59.018 -0.107 0.000 1.742 206 C CB -1.144 26.624 27.740 0.048 0.000 2.017 206 C HN 0.459 nan 8.230 nan 0.000 0.481 207 K N 1.337 121.683 120.400 -0.089 0.000 2.057 207 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 207 K C 2.139 178.669 176.600 -0.116 0.000 1.049 207 K CA 1.873 58.110 56.287 -0.083 0.000 0.931 207 K CB -0.338 32.131 32.500 -0.051 0.000 0.714 207 K HN 0.645 nan 8.250 nan 0.000 0.440 208 S N 0.654 116.263 115.700 -0.152 0.000 2.507 208 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 208 S C 1.283 175.762 174.600 -0.202 0.000 0.988 208 S CA 0.883 58.992 58.200 -0.151 0.000 0.944 208 S CB 0.086 63.211 63.200 -0.124 0.000 0.762 208 S HN 0.091 nan 8.310 nan 0.000 0.526 209 K N 0.788 121.020 120.400 -0.279 0.000 2.413 209 K HA 0.193 4.513 4.320 -0.000 0.000 0.204 209 K C -0.102 176.406 176.600 -0.154 0.000 1.041 209 K CA 0.448 56.586 56.287 -0.248 0.000 1.082 209 K CB -0.119 32.148 32.500 -0.390 0.000 0.871 209 K HN 0.361 nan 8.250 nan 0.000 0.535 210 D N 1.252 121.577 120.400 -0.126 0.000 2.708 210 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 210 D C -0.940 175.318 176.300 -0.071 0.000 1.146 210 D CA 0.459 54.409 54.000 -0.083 0.000 0.662 210 D CB -1.334 39.426 40.800 -0.066 0.000 1.059 210 D HN 0.296 nan 8.370 nan 0.000 0.428 211 I N 0.217 120.738 120.570 -0.081 0.000 2.377 211 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 211 I C 0.570 176.673 176.117 -0.022 0.000 0.987 211 I CA -1.226 60.045 61.300 -0.048 0.000 1.185 211 I CB 1.814 39.780 38.000 -0.058 0.000 1.341 211 I HN -0.210 nan 8.210 nan 0.000 0.455 212 V N 7.114 127.029 119.914 0.000 0.000 2.530 212 V HA 0.178 4.298 4.120 -0.000 0.000 0.282 212 V C 0.105 176.223 176.094 0.041 0.000 1.048 212 V CA -0.416 61.893 62.300 0.014 0.000 0.997 212 V CB 1.485 33.320 31.823 0.019 0.000 0.987 212 V HN 0.475 nan 8.190 nan 0.000 0.477 213 L N 6.335 127.582 121.223 0.042 0.000 2.276 213 L HA 0.523 4.863 4.340 -0.000 0.000 0.286 213 L C -0.547 176.367 176.870 0.074 0.000 1.061 213 L CA -0.183 54.696 54.840 0.064 0.000 0.807 213 L CB 1.310 43.401 42.059 0.054 0.000 1.177 213 L HN 0.445 nan 8.230 nan 0.000 0.429 214 V N 5.435 125.414 119.914 0.107 0.000 2.370 214 V HA 0.511 4.631 4.120 -0.000 0.000 0.283 214 V C 0.416 176.592 176.094 0.137 0.000 1.023 214 V CA -0.568 61.811 62.300 0.133 0.000 0.857 214 V CB 1.288 33.220 31.823 0.182 0.000 0.985 214 V HN 0.880 nan 8.190 nan 0.000 0.443 215 A N 5.920 128.808 122.820 0.113 0.000 2.309 215 A HA 0.718 5.038 4.320 -0.000 0.000 0.290 215 A C -0.616 177.079 177.584 0.185 0.000 1.206 215 A CA -0.303 51.795 52.037 0.101 0.000 0.850 215 A CB 0.088 19.139 19.000 0.085 0.000 1.118 215 A HN 0.951 nan 8.150 nan 0.000 0.523 216 Y N 0.202 120.596 120.300 0.158 0.000 2.528 216 Y HA 0.616 5.166 4.550 -0.000 0.000 0.335 216 Y C 0.596 176.602 175.900 0.176 0.000 1.093 216 Y CA -1.404 56.780 58.100 0.139 0.000 1.134 216 Y CB 0.868 39.417 38.460 0.149 0.000 1.253 216 Y HN 0.777 nan 8.280 nan 0.000 0.478 217 S N -0.534 115.437 115.700 0.453 0.000 3.635 217 S HA -0.266 4.204 4.470 -0.000 0.000 0.328 217 S C 1.102 175.856 174.600 0.257 0.000 1.135 217 S CA 0.703 59.098 58.200 0.326 0.000 0.942 217 S CB -1.688 61.788 63.200 0.459 0.000 0.930 217 S HN 1.227 nan 8.310 nan 0.000 0.512 218 A N -0.043 122.906 122.820 0.216 0.000 2.070 218 A HA 0.125 4.445 4.320 -0.000 0.000 0.220 218 A C 1.535 179.198 177.584 0.132 0.000 1.159 218 A CA 1.332 53.492 52.037 0.204 0.000 0.656 218 A CB -0.231 18.862 19.000 0.156 0.000 0.800 218 A HN 0.655 nan 8.150 nan 0.000 0.453 219 L N -1.728 119.527 121.223 0.054 0.000 2.700 219 L HA 0.323 4.663 4.340 -0.000 0.000 0.234 219 L C 1.348 178.149 176.870 -0.116 0.000 1.156 219 L CA 0.453 55.283 54.840 -0.015 0.000 0.946 219 L CB 0.118 42.171 42.059 -0.009 0.000 1.216 219 L HN 0.514 nan 8.230 nan 0.000 0.493 220 G N 0.297 108.981 108.800 -0.194 0.000 2.148 220 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.203 220 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.203 220 G C 0.265 174.782 174.900 -0.639 0.000 0.993 220 G CA 0.373 45.190 45.100 -0.471 0.000 0.661 220 G HN 0.654 nan 8.290 nan 0.000 0.518 221 S N -1.592 113.941 115.700 -0.279 0.000 3.795 221 S HA -0.198 4.272 4.470 -0.000 0.000 0.682 221 S C 1.069 175.583 174.600 -0.143 0.000 1.792 221 S CA 1.470 59.589 58.200 -0.136 0.000 1.892 221 S CB -1.220 61.849 63.200 -0.219 0.000 0.343 221 S HN 2.106 nan 8.310 nan 0.000 1.341 222 H N 1.598 120.556 119.070 -0.187 0.000 2.495 222 H HA 0.164 4.720 4.556 -0.000 0.000 0.287 222 H C 1.383 176.626 175.328 -0.143 0.000 1.033 222 H CA 1.142 57.089 56.048 -0.168 0.000 1.307 222 H CB -0.599 29.062 29.762 -0.168 0.000 1.401 222 H HN 0.842 nan 8.280 nan 0.000 0.555 223 R N 0.709 120.875 120.500 -0.557 0.000 3.651 223 R HA -0.181 4.159 4.340 -0.000 0.000 0.292 223 R C -0.202 175.938 176.300 -0.268 0.000 1.161 223 R CA 0.959 56.830 56.100 -0.383 0.000 0.787 223 R CB -1.988 28.165 30.300 -0.244 0.000 1.249 223 R HN 0.710 nan 8.270 nan 0.000 0.476 224 E N 1.640 121.626 120.200 -0.357 0.000 2.266 224 E HA 0.205 4.555 4.350 -0.000 0.000 0.277 224 E C -0.429 176.190 176.600 0.033 0.000 1.018 224 E CA -0.558 55.819 56.400 -0.039 0.000 0.840 224 E CB 0.895 30.729 29.700 0.223 0.000 1.082 224 E HN 0.174 nan 8.360 nan 0.000 0.395 225 E N 3.627 123.849 120.200 0.037 0.000 2.283 225 E HA 0.167 4.517 4.350 -0.000 0.000 0.267 225 E C -1.763 174.837 176.600 -0.000 0.000 1.045 225 E CA -1.910 54.489 56.400 -0.001 0.000 0.884 225 E CB 1.040 30.719 29.700 -0.036 0.000 1.106 225 E HN 0.496 nan 8.360 nan 0.000 0.408 226 P HA 0.055 nan 4.420 nan 0.000 0.254 226 P C -0.274 176.793 177.300 -0.388 0.000 1.494 226 P CA 0.073 62.988 63.100 -0.308 0.000 0.961 226 P CB -0.089 31.376 31.700 -0.391 0.000 1.493 227 W N -0.143 121.159 121.300 0.002 0.000 2.640 227 W HA 0.112 4.772 4.660 -0.000 0.000 0.268 227 W C 0.597 177.125 176.519 0.014 0.000 1.263 227 W CA 0.195 57.559 57.345 0.031 0.000 1.344 227 W CB 0.152 29.667 29.460 0.092 0.000 1.093 227 W HN -0.282 nan 8.180 nan 0.000 0.603 228 V N 0.765 120.754 119.914 0.126 0.000 2.709 228 V HA 0.128 4.248 4.120 -0.000 0.000 0.308 228 V C -0.953 175.156 176.094 0.026 0.000 1.062 228 V CA -1.041 61.294 62.300 0.059 0.000 0.901 228 V CB 1.965 33.742 31.823 -0.077 0.000 1.003 228 V HN -0.293 nan 8.190 nan 0.000 0.425 229 D N 6.194 126.628 120.400 0.057 0.000 2.343 229 D HA 0.253 4.893 4.640 -0.000 0.000 0.255 229 D C -1.045 175.277 176.300 0.037 0.000 1.187 229 D CA -1.632 52.390 54.000 0.035 0.000 0.875 229 D CB 1.713 42.537 40.800 0.040 0.000 1.136 229 D HN 0.277 nan 8.370 nan 0.000 0.469 230 P HA -0.139 nan 4.420 nan 0.000 0.222 230 P C 0.241 177.554 177.300 0.021 0.000 1.147 230 P CA 0.985 64.087 63.100 0.004 0.000 0.790 230 P CB 0.170 31.864 31.700 -0.009 0.000 0.780 231 N N -0.002 118.714 118.700 0.025 0.000 2.515 231 N HA -0.012 4.728 4.740 -0.000 0.000 0.185 231 N C 0.489 176.027 175.510 0.046 0.000 1.109 231 N CA -0.166 52.900 53.050 0.026 0.000 0.903 231 N CB -0.029 38.466 38.487 0.014 0.000 0.969 231 N HN 0.225 nan 8.380 nan 0.000 0.450 232 S N 1.429 117.179 115.700 0.084 0.000 2.572 232 S HA 0.239 4.709 4.470 -0.000 0.000 0.279 232 S C -2.444 172.263 174.600 0.178 0.000 1.341 232 S CA -1.407 56.878 58.200 0.142 0.000 1.043 232 S CB 0.851 64.227 63.200 0.293 0.000 0.887 232 S HN -0.083 nan 8.310 nan 0.000 0.516 233 P HA 0.157 nan 4.420 nan 0.000 0.268 233 P C -0.991 176.499 177.300 0.317 0.000 1.208 233 P CA -0.459 62.754 63.100 0.188 0.000 0.777 233 P CB 0.315 32.059 31.700 0.074 0.000 0.875 234 V N 4.315 124.365 119.914 0.228 0.000 2.320 234 V HA 0.022 4.142 4.120 -0.000 0.000 0.265 234 V C 1.612 177.811 176.094 0.175 0.000 1.048 234 V CA -0.120 62.266 62.300 0.144 0.000 0.865 234 V CB 0.327 32.186 31.823 0.060 0.000 1.043 234 V HN 0.560 nan 8.190 nan 0.000 0.474 235 L N 5.729 127.024 121.223 0.120 0.000 1.978 235 L HA -0.183 4.157 4.340 -0.000 0.000 0.218 235 L C 1.988 178.777 176.870 -0.135 0.000 1.075 235 L CA 2.188 56.941 54.840 -0.146 0.000 0.767 235 L CB -0.314 41.595 42.059 -0.251 0.000 0.890 235 L HN 0.601 nan 8.230 nan 0.000 0.434 236 L N -0.712 120.459 121.223 -0.086 0.000 2.549 236 L HA -0.170 4.170 4.340 -0.000 0.000 0.230 236 L C 1.873 178.729 176.870 -0.023 0.000 1.162 236 L CA 0.879 55.685 54.840 -0.057 0.000 0.834 236 L CB -0.632 41.399 42.059 -0.046 0.000 0.947 236 L HN 0.459 nan 8.230 nan 0.000 0.452 237 E N -0.903 119.300 120.200 0.005 0.000 2.474 237 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 237 E C 0.392 177.022 176.600 0.049 0.000 1.039 237 E CA -0.311 56.105 56.400 0.027 0.000 0.881 237 E CB 0.257 29.980 29.700 0.039 0.000 0.970 237 E HN 0.313 nan 8.360 nan 0.000 0.486 238 D N 2.097 122.530 120.400 0.054 0.000 2.493 238 D HA -0.042 4.598 4.640 -0.000 0.000 0.240 238 D C -1.301 175.030 176.300 0.051 0.000 1.142 238 D CA -1.394 52.660 54.000 0.092 0.000 0.872 238 D CB 1.350 42.193 40.800 0.071 0.000 1.173 238 D HN -0.047 nan 8.370 nan 0.000 0.467 239 P HA -0.154 nan 4.420 nan 0.000 0.216 239 P C 1.657 178.974 177.300 0.028 0.000 1.150 239 P CA 0.610 63.733 63.100 0.037 0.000 0.837 239 P CB 0.339 32.062 31.700 0.039 0.000 0.786 240 V N 0.415 120.349 119.914 0.033 0.000 2.358 240 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 240 V C 2.862 178.963 176.094 0.011 0.000 1.047 240 V CA 1.481 63.794 62.300 0.022 0.000 1.035 240 V CB -1.168 30.667 31.823 0.021 0.000 0.658 240 V HN 0.004 nan 8.190 nan 0.000 0.452 241 L N -0.683 120.538 121.223 -0.004 0.000 2.093 241 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 241 L C 2.689 179.561 176.870 0.003 0.000 1.085 241 L CA 1.637 56.470 54.840 -0.013 0.000 0.755 241 L CB -0.777 41.255 42.059 -0.045 0.000 0.904 241 L HN 0.479 nan 8.230 nan 0.000 0.435 242 C N 0.149 119.451 119.300 0.004 0.000 2.429 242 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 242 C C 3.114 178.108 174.990 0.007 0.000 1.262 242 C CA 0.781 59.802 59.018 0.005 0.000 1.733 242 C CB -0.670 27.074 27.740 0.007 0.000 2.010 242 C HN 0.561 nan 8.230 nan 0.000 0.483 243 A N 0.290 123.117 122.820 0.012 0.000 1.873 243 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 243 A C 2.194 179.789 177.584 0.017 0.000 1.186 243 A CA 1.725 53.769 52.037 0.011 0.000 0.616 243 A CB -0.744 18.264 19.000 0.012 0.000 0.823 243 A HN 0.648 nan 8.150 nan 0.000 0.442 244 L N -0.766 120.481 121.223 0.040 0.000 2.083 244 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 244 L C 3.096 180.026 176.870 0.100 0.000 1.083 244 L CA 0.976 55.872 54.840 0.093 0.000 0.752 244 L CB -0.558 41.575 42.059 0.123 0.000 0.899 244 L HN 0.461 nan 8.230 nan 0.000 0.433 245 A N 0.143 122.987 122.820 0.040 0.000 1.877 245 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 245 A C 2.395 179.970 177.584 -0.014 0.000 1.186 245 A CA 2.007 54.042 52.037 -0.002 0.000 0.620 245 A CB -0.447 18.544 19.000 -0.016 0.000 0.822 245 A HN 0.308 nan 8.150 nan 0.000 0.443 246 K N -0.134 120.259 120.400 -0.011 0.000 2.057 246 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 246 K C 2.202 178.780 176.600 -0.036 0.000 1.049 246 K CA 1.835 58.109 56.287 -0.022 0.000 0.931 246 K CB -0.179 32.311 32.500 -0.016 0.000 0.714 246 K HN 0.466 nan 8.250 nan 0.000 0.440 247 K N -0.370 120.004 120.400 -0.044 0.000 2.057 247 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 247 K C 1.661 178.155 176.600 -0.176 0.000 1.049 247 K CA 1.487 57.708 56.287 -0.109 0.000 0.931 247 K CB -0.059 32.361 32.500 -0.133 0.000 0.714 247 K HN 0.344 nan 8.250 nan 0.000 0.440 248 H N 0.385 119.401 119.070 -0.088 0.000 2.548 248 H HA 0.093 4.649 4.556 -0.000 0.000 0.265 248 H C -0.023 175.190 175.328 -0.191 0.000 0.969 248 H CA 0.535 56.494 56.048 -0.148 0.000 1.155 248 H CB 0.628 30.235 29.762 -0.259 0.000 1.394 248 H HN 0.118 nan 8.280 nan 0.000 0.570 249 K N 0.734 121.102 120.400 -0.053 0.000 3.161 249 K HA -0.147 4.173 4.320 -0.000 0.000 0.270 249 K C 0.250 176.779 176.600 -0.119 0.000 1.115 249 K CA 0.358 56.604 56.287 -0.068 0.000 0.789 249 K CB -0.795 31.675 32.500 -0.050 0.000 1.256 249 K HN 0.353 nan 8.250 nan 0.000 0.492 250 R N -0.615 119.788 120.500 -0.161 0.000 3.460 250 R HA 0.504 4.844 4.340 -0.000 0.000 0.219 250 R C 0.735 176.967 176.300 -0.113 0.000 1.633 250 R CA 0.093 56.061 56.100 -0.220 0.000 0.940 250 R CB -0.072 29.916 30.300 -0.521 0.000 1.845 250 R HN 0.298 nan 8.270 nan 0.000 0.528 251 T N -2.188 112.311 114.554 -0.091 0.000 2.906 251 T HA 0.395 4.745 4.350 -0.000 0.000 0.295 251 T C -2.349 172.342 174.700 -0.014 0.000 1.075 251 T CA -1.802 60.278 62.100 -0.034 0.000 1.005 251 T CB 2.588 71.451 68.868 -0.009 0.000 1.136 251 T HN 0.015 nan 8.240 nan 0.000 0.498 252 P HA -0.040 nan 4.420 nan 0.000 0.216 252 P C 1.687 178.992 177.300 0.009 0.000 1.150 252 P CA 1.644 64.742 63.100 -0.003 0.000 0.837 252 P CB -0.224 31.468 31.700 -0.014 0.000 0.786 253 A N -0.637 122.192 122.820 0.015 0.000 1.883 253 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 253 A C 2.222 179.844 177.584 0.065 0.000 1.186 253 A CA 1.526 53.582 52.037 0.032 0.000 0.624 253 A CB -1.685 17.336 19.000 0.035 0.000 0.822 253 A HN 0.114 nan 8.150 nan 0.000 0.444 254 L N -0.273 120.999 121.223 0.081 0.000 2.083 254 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 254 L C 2.391 179.409 176.870 0.247 0.000 1.083 254 L CA 0.724 55.662 54.840 0.163 0.000 0.752 254 L CB -0.421 41.739 42.059 0.169 0.000 0.899 254 L HN 0.342 nan 8.230 nan 0.000 0.433 255 I N 0.098 120.771 120.570 0.172 0.000 2.226 255 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 255 I C 2.833 179.034 176.117 0.141 0.000 1.100 255 I CA 1.627 63.034 61.300 0.179 0.000 1.374 255 I CB -1.551 36.502 38.000 0.089 0.000 1.057 255 I HN 0.183 nan 8.210 nan 0.000 0.413 256 A N 0.902 123.778 122.820 0.092 0.000 1.933 256 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 256 A C 2.418 180.094 177.584 0.153 0.000 1.175 256 A CA 1.305 53.402 52.037 0.101 0.000 0.628 256 A CB -0.727 18.303 19.000 0.051 0.000 0.814 256 A HN 0.403 nan 8.150 nan 0.000 0.444 257 L N -1.593 119.690 121.223 0.100 0.000 2.044 257 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 257 L C 2.730 179.594 176.870 -0.011 0.000 1.075 257 L CA 1.485 56.353 54.840 0.046 0.000 0.747 257 L CB -0.428 41.634 42.059 0.005 0.000 0.903 257 L HN 0.326 nan 8.230 nan 0.000 0.435 258 R N -0.196 120.283 120.500 -0.034 0.000 2.096 258 R HA -0.251 4.089 4.340 -0.000 0.000 0.235 258 R C 2.284 178.557 176.300 -0.044 0.000 1.127 258 R CA 1.555 57.556 56.100 -0.164 0.000 0.968 258 R CB -0.907 29.200 30.300 -0.322 0.000 0.861 258 R HN 0.317 nan 8.270 nan 0.000 0.440 259 Y N 0.986 121.253 120.300 -0.054 0.000 2.114 259 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 259 Y C 1.877 177.761 175.900 -0.027 0.000 1.165 259 Y CA 2.157 60.242 58.100 -0.025 0.000 1.148 259 Y CB -0.290 38.173 38.460 0.004 0.000 0.972 259 Y HN 0.149 nan 8.280 nan 0.000 0.504 260 Q N 0.215 119.935 119.800 -0.134 0.000 2.050 260 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 260 Q C 2.551 178.450 176.000 -0.169 0.000 0.980 260 Q CA 1.785 57.464 55.803 -0.207 0.000 0.840 260 Q CB -0.726 27.990 28.738 -0.037 0.000 0.898 260 Q HN 0.566 nan 8.270 nan 0.000 0.424 261 L N 0.585 121.737 121.223 -0.118 0.000 2.079 261 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 261 L C 2.374 179.185 176.870 -0.098 0.000 1.081 261 L CA 1.276 56.062 54.840 -0.090 0.000 0.752 261 L CB -0.387 41.610 42.059 -0.104 0.000 0.896 261 L HN 0.301 nan 8.230 nan 0.000 0.433 262 Q N -0.108 119.613 119.800 -0.131 0.000 2.435 262 Q HA -0.101 4.239 4.340 -0.000 0.000 0.207 262 Q C 1.655 177.577 176.000 -0.130 0.000 0.956 262 Q CA 0.501 56.238 55.803 -0.110 0.000 0.917 262 Q CB 0.183 28.869 28.738 -0.087 0.000 0.997 262 Q HN 0.569 nan 8.270 nan 0.000 0.497 263 R N -1.192 119.185 120.500 -0.206 0.000 2.427 263 R HA 0.229 4.569 4.340 -0.000 0.000 0.262 263 R C 0.734 176.953 176.300 -0.135 0.000 0.943 263 R CA 0.669 56.646 56.100 -0.204 0.000 1.081 263 R CB 0.353 30.440 30.300 -0.356 0.000 1.166 263 R HN 0.110 nan 8.270 nan 0.000 0.534 264 G N 0.792 109.532 108.800 -0.100 0.000 2.157 264 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 264 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 264 G C -0.044 174.829 174.900 -0.045 0.000 0.979 264 G CA 0.058 45.123 45.100 -0.059 0.000 0.650 264 G HN 0.176 nan 8.290 nan 0.000 0.529 265 V N 0.848 120.725 119.914 -0.062 0.000 2.481 265 V HA 0.558 4.678 4.120 -0.000 0.000 0.286 265 V C 0.937 177.033 176.094 0.004 0.000 1.042 265 V CA -0.748 61.534 62.300 -0.029 0.000 0.928 265 V CB 1.883 33.675 31.823 -0.050 0.000 0.986 265 V HN 0.197 nan 8.190 nan 0.000 0.462 266 V N 5.505 125.443 119.914 0.039 0.000 2.461 266 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 266 V C 0.066 176.205 176.094 0.074 0.000 1.047 266 V CA -0.076 62.267 62.300 0.072 0.000 0.955 266 V CB 1.600 33.485 31.823 0.104 0.000 0.988 266 V HN 0.610 nan 8.190 nan 0.000 0.471 267 V N 7.299 127.252 119.914 0.065 0.000 2.628 267 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 267 V C -0.376 175.756 176.094 0.063 0.000 1.045 267 V CA -0.507 61.832 62.300 0.065 0.000 0.905 267 V CB 1.869 33.720 31.823 0.046 0.000 0.997 267 V HN 0.735 nan 8.190 nan 0.000 0.436 268 L N 5.512 126.779 121.223 0.074 0.000 2.344 268 L HA 0.928 5.268 4.340 -0.000 0.000 0.272 268 L C -0.042 176.876 176.870 0.079 0.000 1.035 268 L CA -0.595 54.276 54.840 0.051 0.000 0.807 268 L CB 1.825 43.908 42.059 0.039 0.000 1.237 268 L HN 0.773 nan 8.230 nan 0.000 0.442 269 A N 2.401 125.263 122.820 0.070 0.000 2.456 269 A HA 0.497 4.817 4.320 -0.000 0.000 0.288 269 A C -1.209 176.309 177.584 -0.111 0.000 1.042 269 A CA -0.644 51.429 52.037 0.060 0.000 0.738 269 A CB 1.583 20.704 19.000 0.202 0.000 1.266 269 A HN 0.496 nan 8.150 nan 0.000 0.407 270 K N 1.433 121.717 120.400 -0.195 0.000 2.159 270 K HA 0.753 5.073 4.320 -0.000 0.000 0.266 270 K C -0.990 175.498 176.600 -0.185 0.000 0.975 270 K CA -0.030 56.020 56.287 -0.396 0.000 0.865 270 K CB 1.508 33.762 32.500 -0.409 0.000 1.087 270 K HN 0.866 nan 8.250 nan 0.000 0.446 271 S N 3.740 119.395 115.700 -0.075 0.000 2.548 271 S HA 0.413 4.883 4.470 -0.000 0.000 0.278 271 S C -1.290 173.581 174.600 0.450 0.000 1.150 271 S CA -0.510 57.779 58.200 0.148 0.000 0.907 271 S CB 0.464 63.780 63.200 0.193 0.000 1.108 271 S HN 0.510 nan 8.310 nan 0.000 0.459 272 Y N 2.513 122.846 120.300 0.055 0.000 2.531 272 Y HA 0.421 4.971 4.550 -0.000 0.000 0.249 272 Y C 0.633 176.562 175.900 0.049 0.000 1.168 272 Y CA -0.827 57.314 58.100 0.068 0.000 1.226 272 Y CB 0.011 38.480 38.460 0.016 0.000 1.177 272 Y HN 0.687 nan 8.280 nan 0.000 0.527 273 N N 0.893 119.711 118.700 0.197 0.000 2.425 273 N HA 0.073 4.813 4.740 -0.000 0.000 0.268 273 N C 1.134 176.701 175.510 0.094 0.000 0.991 273 N CA 0.009 53.128 53.050 0.115 0.000 0.931 273 N CB 0.925 39.465 38.487 0.089 0.000 1.130 273 N HN 0.204 nan 8.380 nan 0.000 0.493 274 E N 2.407 122.642 120.200 0.058 0.000 2.086 274 E HA -0.382 3.968 4.350 -0.000 0.000 0.200 274 E C 1.338 177.971 176.600 0.054 0.000 1.012 274 E CA 1.540 57.964 56.400 0.040 0.000 0.812 274 E CB 0.086 29.796 29.700 0.018 0.000 0.743 274 E HN 0.800 nan 8.360 nan 0.000 0.453 275 Q N 0.199 120.031 119.800 0.053 0.000 2.050 275 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 275 Q C 2.258 178.302 176.000 0.073 0.000 0.980 275 Q CA 1.569 57.404 55.803 0.054 0.000 0.840 275 Q CB -0.033 28.730 28.738 0.042 0.000 0.898 275 Q HN 0.247 nan 8.270 nan 0.000 0.424 276 R N -0.081 120.469 120.500 0.084 0.000 2.115 276 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 276 R C 2.362 178.757 176.300 0.158 0.000 1.111 276 R CA 1.080 57.243 56.100 0.105 0.000 0.976 276 R CB -0.186 30.170 30.300 0.094 0.000 0.870 276 R HN 0.376 nan 8.270 nan 0.000 0.445 277 I N 0.592 121.265 120.570 0.171 0.000 2.142 277 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 277 I C 2.383 178.662 176.117 0.270 0.000 1.078 277 I CA 1.483 62.926 61.300 0.239 0.000 1.343 277 I CB -0.207 37.867 38.000 0.123 0.000 1.046 277 I HN 0.124 nan 8.210 nan 0.000 0.405 278 R N 0.124 120.719 120.500 0.159 0.000 2.115 278 R HA -0.205 4.135 4.340 -0.000 0.000 0.230 278 R C 2.259 178.626 176.300 0.112 0.000 1.111 278 R CA 1.144 57.318 56.100 0.123 0.000 0.976 278 R CB -0.332 30.013 30.300 0.076 0.000 0.870 278 R HN 0.498 nan 8.270 nan 0.000 0.445 279 Q N 0.842 120.710 119.800 0.113 0.000 2.079 279 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 279 Q C 1.338 177.398 176.000 0.101 0.000 0.974 279 Q CA 1.339 57.197 55.803 0.093 0.000 0.840 279 Q CB 0.089 28.875 28.738 0.080 0.000 0.898 279 Q HN 0.276 nan 8.270 nan 0.000 0.430 280 N N 0.054 118.840 118.700 0.145 0.000 2.289 280 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 280 N C 1.597 177.104 175.510 -0.005 0.000 1.016 280 N CA 1.009 54.137 53.050 0.130 0.000 0.872 280 N CB -0.118 38.541 38.487 0.286 0.000 0.973 280 N HN 0.119 nan 8.380 nan 0.000 0.433 281 V N 1.191 121.085 119.914 -0.032 0.000 3.141 281 V HA -0.114 4.006 4.120 -0.000 0.000 0.265 281 V C 1.918 178.015 176.094 0.005 0.000 1.126 281 V CA 0.977 63.208 62.300 -0.116 0.000 1.141 281 V CB -0.549 31.218 31.823 -0.092 0.000 0.743 281 V HN 0.311 nan 8.190 nan 0.000 0.492 282 Q N -0.672 119.152 119.800 0.041 0.000 2.488 282 Q HA -0.061 4.279 4.340 -0.000 0.000 0.211 282 Q C 2.215 178.289 176.000 0.122 0.000 0.967 282 Q CA 0.620 56.492 55.803 0.115 0.000 0.926 282 Q CB -0.052 28.766 28.738 0.133 0.000 0.992 282 Q HN 0.555 nan 8.270 nan 0.000 0.506 283 V N -0.049 119.804 119.914 -0.100 0.000 2.828 283 V HA -0.214 3.906 4.120 -0.000 0.000 0.260 283 V C 0.935 176.711 176.094 -0.531 0.000 1.101 283 V CA 1.529 63.629 62.300 -0.334 0.000 1.123 283 V CB -0.293 31.212 31.823 -0.530 0.000 0.704 283 V HN 0.312 nan 8.190 nan 0.000 0.493 284 F N -0.331 119.569 119.950 -0.083 0.000 2.765 284 F HA 0.275 4.802 4.527 -0.000 0.000 0.302 284 F C 1.981 177.756 175.800 -0.042 0.000 1.111 284 F CA 0.042 57.989 58.000 -0.089 0.000 1.359 284 F CB 0.000 38.974 39.000 -0.043 0.000 1.097 284 F HN 0.208 nan 8.300 nan 0.000 0.577 285 E N 0.175 120.475 120.200 0.167 0.000 2.474 285 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 285 E C -0.045 176.728 176.600 0.289 0.000 1.041 285 E CA 0.309 56.844 56.400 0.224 0.000 0.874 285 E CB -0.007 29.841 29.700 0.248 0.000 0.914 285 E HN 0.383 nan 8.360 nan 0.000 0.498 286 F N -1.075 118.886 119.950 0.019 0.000 2.745 286 F HA 0.599 5.126 4.527 -0.000 0.000 0.316 286 F C -1.207 174.573 175.800 -0.034 0.000 1.155 286 F CA -1.291 56.708 58.000 -0.001 0.000 0.937 286 F CB 0.915 39.895 39.000 -0.033 0.000 1.361 286 F HN -0.360 nan 8.300 nan 0.000 0.472 287 Q N 1.167 120.959 119.800 -0.013 0.000 2.416 287 Q HA 0.690 5.030 4.340 -0.000 0.000 0.281 287 Q C -1.743 174.272 176.000 0.026 0.000 1.067 287 Q CA -1.068 54.669 55.803 -0.110 0.000 0.809 287 Q CB 3.425 32.152 28.738 -0.018 0.000 1.418 287 Q HN 0.675 nan 8.270 nan 0.000 0.411 288 L N 1.197 122.419 121.223 -0.002 0.000 2.322 288 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 288 L C 0.626 177.567 176.870 0.119 0.000 1.036 288 L CA -0.768 54.133 54.840 0.101 0.000 0.807 288 L CB 1.570 43.683 42.059 0.090 0.000 1.226 288 L HN 0.771 nan 8.230 nan 0.000 0.433 289 T N -2.204 112.447 114.554 0.161 0.000 2.754 289 T HA 0.088 4.438 4.350 -0.000 0.000 0.286 289 T C 1.293 176.048 174.700 0.090 0.000 0.997 289 T CA -0.128 62.039 62.100 0.112 0.000 0.982 289 T CB 1.178 70.110 68.868 0.107 0.000 1.027 289 T HN 0.720 nan 8.240 nan 0.000 0.529 290 S N 0.005 115.745 115.700 0.067 0.000 2.382 290 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 290 S C 1.700 176.338 174.600 0.063 0.000 1.027 290 S CA 1.054 59.288 58.200 0.058 0.000 0.991 290 S CB -0.785 62.440 63.200 0.041 0.000 0.823 290 S HN 0.806 nan 8.310 nan 0.000 0.469 291 E N 1.409 121.645 120.200 0.060 0.000 2.106 291 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 291 E C 2.226 178.867 176.600 0.068 0.000 0.984 291 E CA 1.353 57.786 56.400 0.055 0.000 0.806 291 E CB -0.170 29.557 29.700 0.045 0.000 0.750 291 E HN 0.738 nan 8.360 nan 0.000 0.458 292 E N 0.249 120.504 120.200 0.091 0.000 2.072 292 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 292 E C 2.100 178.764 176.600 0.108 0.000 0.982 292 E CA 0.713 57.178 56.400 0.108 0.000 0.803 292 E CB 0.014 29.815 29.700 0.168 0.000 0.755 292 E HN 0.186 nan 8.360 nan 0.000 0.453 293 M N 0.935 120.612 119.600 0.128 0.000 2.159 293 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 293 M C 1.932 178.325 176.300 0.154 0.000 1.063 293 M CA 1.540 56.949 55.300 0.180 0.000 1.110 293 M CB -0.600 32.092 32.600 0.153 0.000 1.374 293 M HN -0.001 nan 8.290 nan 0.000 0.411 294 K N -0.103 120.355 120.400 0.098 0.000 2.097 294 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 294 K C 2.092 178.721 176.600 0.048 0.000 1.050 294 K CA 1.245 57.575 56.287 0.071 0.000 0.938 294 K CB -0.202 32.329 32.500 0.051 0.000 0.718 294 K HN 0.274 nan 8.250 nan 0.000 0.442 295 A N 1.496 124.340 122.820 0.041 0.000 1.933 295 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 295 A C 2.077 179.652 177.584 -0.015 0.000 1.175 295 A CA 1.303 53.352 52.037 0.020 0.000 0.628 295 A CB -0.548 18.469 19.000 0.028 0.000 0.814 295 A HN 0.177 nan 8.150 nan 0.000 0.444 296 I N -0.377 120.160 120.570 -0.055 0.000 2.353 296 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 296 I C 1.602 177.588 176.117 -0.219 0.000 1.119 296 I CA 1.054 62.216 61.300 -0.230 0.000 1.417 296 I CB -0.480 37.216 38.000 -0.507 0.000 1.078 296 I HN 0.209 nan 8.210 nan 0.000 0.421 297 D N 1.338 121.715 120.400 -0.037 0.000 2.149 297 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 297 D C 2.188 178.497 176.300 0.015 0.000 0.990 297 D CA 1.555 55.586 54.000 0.052 0.000 0.839 297 D CB -0.403 40.458 40.800 0.102 0.000 0.948 297 D HN 0.403 nan 8.370 nan 0.000 0.460 298 G N 0.330 109.134 108.800 0.007 0.000 2.559 298 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 298 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 298 G C 1.593 176.509 174.900 0.028 0.000 1.126 298 G CA 0.030 45.138 45.100 0.014 0.000 0.778 298 G HN 0.274 nan 8.290 nan 0.000 0.543 299 L N -0.182 121.063 121.223 0.037 0.000 2.492 299 L HA 0.117 4.457 4.340 -0.000 0.000 0.223 299 L C 1.060 178.039 176.870 0.182 0.000 1.132 299 L CA -0.456 54.462 54.840 0.131 0.000 0.850 299 L CB -0.445 41.707 42.059 0.154 0.000 0.966 299 L HN 0.068 nan 8.230 nan 0.000 0.454 300 N N 2.147 120.905 118.700 0.097 0.000 2.357 300 N HA -0.122 4.618 4.740 -0.000 0.000 0.257 300 N C 0.684 176.216 175.510 0.038 0.000 1.250 300 N CA 0.595 53.690 53.050 0.074 0.000 0.862 300 N CB 0.350 38.835 38.487 -0.003 0.000 1.066 300 N HN 0.255 nan 8.380 nan 0.000 0.468 301 R N 1.618 122.141 120.500 0.038 0.000 2.548 301 R HA 0.157 4.497 4.340 -0.000 0.000 0.449 301 R C -0.126 176.182 176.300 0.014 0.000 0.928 301 R CA -0.546 55.539 56.100 -0.025 0.000 1.107 301 R CB -1.002 29.215 30.300 -0.137 0.000 1.557 301 R HN 0.528 nan 8.270 nan 0.000 0.584 302 N N 0.617 119.365 118.700 0.079 0.000 2.725 302 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 302 N C -1.366 174.302 175.510 0.265 0.000 1.031 302 N CA 0.804 53.989 53.050 0.224 0.000 0.720 302 N CB -0.728 37.826 38.487 0.110 0.000 0.930 302 N HN 0.307 nan 8.380 nan 0.000 0.543 303 V N 1.624 121.693 119.914 0.259 0.000 2.294 303 V HA 0.266 4.386 4.120 -0.000 0.000 0.272 303 V C 0.782 176.708 176.094 -0.281 0.000 1.027 303 V CA -0.546 61.724 62.300 -0.051 0.000 0.823 303 V CB 1.013 32.736 31.823 -0.166 0.000 1.030 303 V HN 0.297 nan 8.190 nan 0.000 0.457 304 R N 3.462 123.668 120.500 -0.490 0.000 2.207 304 R HA 0.305 4.645 4.340 -0.000 0.000 0.334 304 R C 0.018 176.104 176.300 -0.356 0.000 1.013 304 R CA -0.363 55.290 56.100 -0.746 0.000 0.858 304 R CB 0.659 30.413 30.300 -0.910 0.000 1.094 304 R HN 0.624 nan 8.270 nan 0.000 0.457 305 Y N 3.222 123.475 120.300 -0.077 0.000 2.286 305 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 305 Y C 0.724 176.644 175.900 0.033 0.000 1.124 305 Y CA 0.585 58.680 58.100 -0.008 0.000 1.178 305 Y CB 0.292 38.756 38.460 0.006 0.000 1.010 305 Y HN 0.380 nan 8.280 nan 0.000 0.536 306 L N 0.994 122.345 121.223 0.213 0.000 2.283 306 L HA 0.260 4.600 4.340 -0.000 0.000 0.281 306 L C 1.087 178.078 176.870 0.201 0.000 1.033 306 L CA 0.013 55.014 54.840 0.268 0.000 0.848 306 L CB 0.565 42.865 42.059 0.401 0.000 1.226 306 L HN 0.210 nan 8.230 nan 0.000 0.429 307 T N 0.734 115.457 114.554 0.281 0.000 3.044 307 T HA 0.112 4.462 4.350 -0.000 0.000 0.255 307 T C 1.100 176.241 174.700 0.735 0.000 1.073 307 T CA 0.254 62.611 62.100 0.429 0.000 1.125 307 T CB -0.297 68.775 68.868 0.340 0.000 0.908 307 T HN 0.453 nan 8.240 nan 0.000 0.480 308 L N 2.301 123.875 121.223 0.585 0.000 3.742 308 L HA -0.224 4.116 4.340 -0.000 0.000 0.431 308 L C 0.669 177.871 176.870 0.552 0.000 1.220 308 L CA 0.592 55.782 54.840 0.582 0.000 0.863 308 L CB -1.917 40.458 42.059 0.527 0.000 1.751 308 L HN 0.526 nan 8.230 nan 0.000 0.922 309 D N -0.107 120.512 120.400 0.367 0.000 2.378 309 D HA -0.149 4.491 4.640 -0.000 0.000 0.222 309 D C 1.716 178.018 176.300 0.005 0.000 0.980 309 D CA 1.134 55.235 54.000 0.168 0.000 0.907 309 D CB -0.135 40.713 40.800 0.081 0.000 0.899 309 D HN 0.782 nan 8.370 nan 0.000 0.527 310 I N -3.626 116.892 120.570 -0.085 0.000 2.756 310 I HA -0.034 4.136 4.170 -0.000 0.000 0.262 310 I C 0.713 176.759 176.117 -0.118 0.000 1.225 310 I CA 0.703 61.865 61.300 -0.229 0.000 1.472 310 I CB -0.455 37.259 38.000 -0.476 0.000 1.094 310 I HN -0.218 nan 8.210 nan 0.000 0.454 311 F N 2.157 122.283 119.950 0.295 0.000 2.664 311 F HA 0.523 5.050 4.527 -0.000 0.000 0.303 311 F C 1.555 177.482 175.800 0.211 0.000 1.092 311 F CA -0.785 57.481 58.000 0.444 0.000 1.305 311 F CB -0.523 38.782 39.000 0.509 0.000 1.054 311 F HN -0.004 nan 8.300 nan 0.000 0.565 312 A N -0.210 122.590 122.820 -0.034 0.000 2.386 312 A HA 0.591 4.911 4.320 -0.000 0.000 0.248 312 A C 1.305 178.722 177.584 -0.278 0.000 1.082 312 A CA 0.756 52.442 52.037 -0.586 0.000 0.789 312 A CB -0.135 18.379 19.000 -0.811 0.000 1.025 312 A HN 0.678 nan 8.150 nan 0.000 0.490 313 G N 1.070 109.704 108.800 -0.277 0.000 3.038 313 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.197 313 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.197 313 G C -2.155 172.607 174.900 -0.230 0.000 1.925 313 G CA -0.103 44.862 45.100 -0.225 0.000 1.405 313 G HN 0.814 nan 8.290 nan 0.000 0.524 314 P HA 0.334 nan 4.420 nan 0.000 0.268 314 P C -1.923 175.297 177.300 -0.132 0.000 1.208 314 P CA -0.693 62.240 63.100 -0.278 0.000 0.777 314 P CB 0.629 32.093 31.700 -0.393 0.000 0.875 315 P HA -0.138 nan 4.420 nan 0.000 0.218 315 P C 0.710 177.943 177.300 -0.112 0.000 1.148 315 P CA 1.275 64.321 63.100 -0.090 0.000 0.822 315 P CB -0.013 31.634 31.700 -0.089 0.000 0.784 316 N N -2.020 116.593 118.700 -0.146 0.000 2.521 316 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 316 N C 0.210 175.551 175.510 -0.282 0.000 1.146 316 N CA 0.096 53.001 53.050 -0.240 0.000 0.893 316 N CB -0.794 37.528 38.487 -0.275 0.000 0.975 316 N HN 0.238 nan 8.380 nan 0.000 0.451 317 Y N 3.920 124.068 120.300 -0.253 0.000 2.729 317 Y HA 0.011 4.561 4.550 -0.000 0.000 0.331 317 Y C -1.151 174.542 175.900 -0.344 0.000 1.208 317 Y CA -1.504 56.455 58.100 -0.236 0.000 1.521 317 Y CB 0.828 39.242 38.460 -0.077 0.000 1.233 317 Y HN 0.090 nan 8.280 nan 0.000 0.539 318 P HA -0.111 nan 4.420 nan 0.000 0.227 318 P C 0.534 177.464 177.300 -0.617 0.000 1.161 318 P CA 1.167 63.725 63.100 -0.903 0.000 0.788 318 P CB 0.109 31.182 31.700 -1.046 0.000 0.822 319 F N -0.053 119.561 119.950 -0.559 0.000 2.732 319 F HA 0.230 4.757 4.527 -0.000 0.000 0.303 319 F C 2.210 178.063 175.800 0.088 0.000 1.110 319 F CA -0.120 57.793 58.000 -0.146 0.000 1.355 319 F CB -1.107 37.853 39.000 -0.067 0.000 1.081 319 F HN -0.122 nan 8.300 nan 0.000 0.565 320 S N -1.079 114.764 115.700 0.239 0.000 2.395 320 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 320 S C 0.615 175.302 174.600 0.146 0.000 1.027 320 S CA 0.385 58.730 58.200 0.243 0.000 0.965 320 S CB -0.130 63.205 63.200 0.224 0.000 0.812 320 S HN 0.198 nan 8.310 nan 0.000 0.482 321 D N 1.238 121.689 120.400 0.085 0.000 2.361 321 D HA 0.044 4.684 4.640 -0.000 0.000 0.239 321 D C 1.246 177.605 176.300 0.098 0.000 1.200 321 D CA -0.046 53.980 54.000 0.044 0.000 0.915 321 D CB 0.330 41.103 40.800 -0.044 0.000 1.170 321 D HN 0.251 nan 8.370 nan 0.000 0.444 322 E N 0.080 120.334 120.200 0.090 0.000 2.070 322 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 322 E C -0.174 176.591 176.600 0.275 0.000 1.004 322 E CA 1.438 57.941 56.400 0.171 0.000 0.805 322 E CB 0.154 29.974 29.700 0.200 0.000 0.744 322 E HN 0.561 nan 8.360 nan 0.000 0.451 323 Y N 0.000 120.309 120.300 0.015 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 323 Y CB 0.000 38.441 38.460 -0.031 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758