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 1jrx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS HFPGEVACTS CHSAHEKSMV YCDSCHSFDF NMPYAKKWLR DATA SEQUENCE DEPTIAELAK DKSERQAALA SAPHDTVDVV VVGSGGAGFS AAISATDSGA DATA SEQUENCE KVILIEKEPV IGGNAKLAAG GMNAAWTDQQ KAKKITDSPE LMFEDTMKGG DATA SEQUENCE QNINDPALVK VLSSHSKDSV DWMTAMGADL TDVGMMGGAS VNRAHRPTGG DATA SEQUENCE AGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIQAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TADKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHHTMGGV MIDTKAEVMN AKKQVIPGLY GAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIITFGRLA GEEAAKYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.754 177.584 0.284 0.000 1.274 1 A CA 0.000 52.196 52.037 0.264 0.000 0.836 1 A CB 0.000 19.190 19.000 0.317 0.000 0.831 2 D N 0.245 120.732 120.400 0.144 0.000 2.348 2 D HA 0.072 4.822 4.640 0.182 0.000 0.211 2 D C 0.102 176.440 176.300 0.062 0.000 0.998 2 D CA 1.531 55.616 54.000 0.141 0.000 0.873 2 D CB 0.223 41.079 40.800 0.094 0.000 0.925 2 D HN 0.685 nan 8.370 nan 0.000 0.524 3 N N -1.278 117.279 118.700 -0.238 0.000 3.046 3 N HA 0.003 4.853 4.740 0.182 0.000 0.243 3 N C -0.007 174.918 175.510 -0.975 0.000 1.452 3 N CA -0.681 52.051 53.050 -0.530 0.000 0.882 3 N CB 0.958 39.355 38.487 -0.149 0.000 1.425 3 N HN -0.249 nan 8.380 nan 0.000 0.517 4 L N 0.330 121.042 121.223 -0.851 0.000 2.083 4 L HA 0.239 4.688 4.340 0.182 0.000 0.209 4 L C 2.150 179.029 176.870 0.016 0.000 1.083 4 L CA 2.469 57.060 54.840 -0.415 0.000 0.752 4 L CB -1.106 40.926 42.059 -0.045 0.000 0.899 4 L HN 0.858 nan 8.230 nan 0.000 0.433 5 A N -0.873 121.857 122.820 -0.150 0.000 1.877 5 A HA -0.261 4.168 4.320 0.182 0.000 0.216 5 A C 2.327 179.942 177.584 0.052 0.000 1.186 5 A CA 1.729 53.694 52.037 -0.120 0.000 0.620 5 A CB -0.737 17.941 19.000 -0.537 0.000 0.822 5 A HN 0.598 nan 8.150 nan 0.000 0.443 6 E N -1.208 118.997 120.200 0.008 0.000 2.110 6 E HA -0.223 4.237 4.350 0.182 0.000 0.193 6 E C 1.799 178.428 176.600 0.048 0.000 0.988 6 E CA 1.393 57.816 56.400 0.038 0.000 0.804 6 E CB -0.286 29.431 29.700 0.029 0.000 0.745 6 E HN 0.593 nan 8.360 nan 0.000 0.458 7 F N 1.220 121.121 119.950 -0.082 0.000 2.046 7 F HA -0.221 4.416 4.527 0.183 0.000 0.297 7 F C 2.118 177.880 175.800 -0.064 0.000 1.123 7 F CA 2.437 60.405 58.000 -0.054 0.000 1.199 7 F CB -0.565 38.413 39.000 -0.036 0.000 0.972 7 F HN 0.109 nan 8.300 nan 0.000 0.474 8 H N -0.553 118.586 119.070 0.115 0.000 2.422 8 H HA -0.133 4.532 4.556 0.182 0.000 0.298 8 H C 2.271 177.560 175.328 -0.065 0.000 1.098 8 H CA 2.192 58.250 56.048 0.017 0.000 1.315 8 H CB -0.558 29.257 29.762 0.089 0.000 1.382 8 H HN 0.329 nan 8.280 nan 0.000 0.523 9 V N -1.223 118.745 119.914 0.091 0.000 3.141 9 V HA -0.159 4.070 4.120 0.182 0.000 0.265 9 V C 1.605 177.683 176.094 -0.027 0.000 1.126 9 V CA 1.125 63.452 62.300 0.045 0.000 1.141 9 V CB -0.368 31.494 31.823 0.066 0.000 0.743 9 V HN 0.316 nan 8.190 nan 0.000 0.492 10 Q N 2.435 122.167 119.800 -0.113 0.000 2.234 10 Q HA -0.110 4.340 4.340 0.182 0.000 0.206 10 Q C 1.690 177.623 176.000 -0.111 0.000 0.980 10 Q CA 1.791 57.513 55.803 -0.135 0.000 0.869 10 Q CB -0.193 28.400 28.738 -0.241 0.000 0.912 10 Q HN 0.978 nan 8.270 nan 0.000 0.436 11 N N -1.291 117.346 118.700 -0.106 0.000 2.390 11 N HA 0.039 4.888 4.740 0.182 0.000 0.259 11 N C -1.039 174.460 175.510 -0.019 0.000 1.395 11 N CA -0.031 52.981 53.050 -0.064 0.000 0.852 11 N CB 0.768 39.201 38.487 -0.090 0.000 1.371 11 N HN 0.068 nan 8.380 nan 0.000 0.491 12 Q N 0.072 119.877 119.800 0.009 0.000 2.416 12 Q HA 0.346 4.795 4.340 0.182 0.000 0.281 12 Q C -1.072 174.956 176.000 0.047 0.000 1.067 12 Q CA -0.816 55.012 55.803 0.041 0.000 0.809 12 Q CB 2.086 30.876 28.738 0.086 0.000 1.418 12 Q HN 0.097 nan 8.270 nan 0.000 0.411 13 E N 0.182 120.411 120.200 0.049 0.000 2.345 13 E HA 0.090 4.550 4.350 0.182 0.000 0.259 13 E C 0.614 177.264 176.600 0.084 0.000 1.117 13 E CA -0.103 56.329 56.400 0.054 0.000 0.913 13 E CB 0.855 30.582 29.700 0.046 0.000 1.057 13 E HN 0.759 nan 8.360 nan 0.000 0.432 14 C N 0.653 120.010 119.300 0.095 0.000 2.403 14 C HA -0.168 4.402 4.460 0.182 0.000 0.279 14 C C 1.513 176.625 174.990 0.203 0.000 1.269 14 C CA 1.086 60.200 59.018 0.160 0.000 1.774 14 C CB -1.014 26.786 27.740 0.101 0.000 1.993 14 C HN 0.732 nan 8.230 nan 0.000 0.496 15 D N 1.257 121.739 120.400 0.137 0.000 2.336 15 D HA -0.041 4.708 4.640 0.182 0.000 0.229 15 D C 1.632 178.009 176.300 0.129 0.000 1.061 15 D CA 0.948 55.038 54.000 0.151 0.000 0.875 15 D CB -0.639 40.223 40.800 0.102 0.000 0.904 15 D HN 0.602 nan 8.370 nan 0.000 0.525 16 S N -1.199 114.558 115.700 0.094 0.000 2.423 16 S HA -0.119 4.460 4.470 0.182 0.000 0.231 16 S C 1.763 176.381 174.600 0.029 0.000 1.014 16 S CA 0.526 58.759 58.200 0.055 0.000 0.965 16 S CB -0.553 62.673 63.200 0.043 0.000 0.785 16 S HN 0.416 nan 8.310 nan 0.000 0.495 17 C N 0.069 119.386 119.300 0.028 0.000 3.123 17 C HA 0.443 5.012 4.460 0.182 0.000 0.399 17 C C 0.956 175.921 174.990 -0.043 0.000 1.320 17 C CA -0.587 58.383 59.018 -0.080 0.000 1.949 17 C CB -0.660 26.933 27.740 -0.245 0.000 2.692 17 C HN 0.578 nan 8.230 nan 0.000 0.623 18 H N 1.280 120.445 119.070 0.158 0.000 2.508 18 H HA 0.310 4.976 4.556 0.182 0.000 0.344 18 H C 0.403 175.747 175.328 0.026 0.000 1.192 18 H CA 0.661 56.777 56.048 0.113 0.000 1.290 18 H CB 1.167 30.951 29.762 0.037 0.000 1.571 18 H HN 0.289 nan 8.280 nan 0.000 0.555 19 T N -0.929 113.545 114.554 -0.134 0.000 2.766 19 T HA 0.047 4.507 4.350 0.182 0.000 0.295 19 T C -1.686 172.940 174.700 -0.124 0.000 1.024 19 T CA -1.370 60.463 62.100 -0.445 0.000 1.018 19 T CB 0.584 69.147 68.868 -0.509 0.000 1.002 19 T HN 0.274 nan 8.240 nan 0.000 0.532 20 P HA -0.079 nan 4.420 nan 0.000 0.215 20 P C 1.147 178.419 177.300 -0.048 0.000 1.153 20 P CA 1.187 64.258 63.100 -0.048 0.000 0.853 20 P CB -0.094 31.582 31.700 -0.041 0.000 0.788 21 D N -1.872 118.488 120.400 -0.066 0.000 2.355 21 D HA 0.035 4.784 4.640 0.182 0.000 0.218 21 D C 1.517 177.777 176.300 -0.066 0.000 1.004 21 D CA 0.961 54.927 54.000 -0.057 0.000 0.880 21 D CB -0.996 39.771 40.800 -0.055 0.000 0.911 21 D HN 0.246 nan 8.370 nan 0.000 0.528 22 G N 0.305 109.064 108.800 -0.068 0.000 2.205 22 G HA2 -0.329 3.740 3.960 0.182 0.000 0.261 22 G HA3 -0.329 3.740 3.960 0.182 0.000 0.261 22 G C 0.085 174.936 174.900 -0.081 0.000 0.980 22 G CA 0.306 45.339 45.100 -0.111 0.000 0.632 22 G HN 0.652 nan 8.290 nan 0.000 0.533 23 E N 1.260 121.435 120.200 -0.041 0.000 2.360 23 E HA 0.327 4.787 4.350 0.182 0.000 0.269 23 E C 0.758 177.383 176.600 0.041 0.000 1.022 23 E CA -0.637 55.758 56.400 -0.009 0.000 0.887 23 E CB 0.233 29.921 29.700 -0.021 0.000 0.990 23 E HN 0.406 nan 8.360 nan 0.000 0.426 24 L N 4.211 125.478 121.223 0.074 0.000 2.540 24 L HA -0.110 4.339 4.340 0.182 0.000 0.276 24 L C 2.055 178.949 176.870 0.041 0.000 1.212 24 L CA 0.187 55.074 54.840 0.079 0.000 0.893 24 L CB 0.369 42.470 42.059 0.070 0.000 1.138 24 L HN 0.732 nan 8.230 nan 0.000 0.491 25 S N 2.418 118.138 115.700 0.032 0.000 2.374 25 S HA -0.158 4.421 4.470 0.182 0.000 0.227 25 S C 0.527 175.156 174.600 0.047 0.000 1.037 25 S CA 1.345 59.563 58.200 0.030 0.000 1.024 25 S CB -0.388 62.867 63.200 0.093 0.000 0.861 25 S HN 0.940 nan 8.310 nan 0.000 0.456 26 N N -1.238 117.498 118.700 0.059 0.000 3.465 26 N HA 0.210 5.059 4.740 0.182 0.000 0.244 26 N C -1.030 174.546 175.510 0.109 0.000 1.454 26 N CA -0.209 52.881 53.050 0.068 0.000 0.865 26 N CB -0.258 38.267 38.487 0.063 0.000 1.439 26 N HN -0.154 nan 8.380 nan 0.000 0.480 27 D N -0.430 120.056 120.400 0.143 0.000 2.312 27 D HA -0.005 4.744 4.640 0.182 0.000 0.211 27 D C 0.543 176.982 176.300 0.233 0.000 0.964 27 D CA 1.019 55.170 54.000 0.251 0.000 0.877 27 D CB -0.049 40.880 40.800 0.214 0.000 0.924 27 D HN 0.490 nan 8.370 nan 0.000 0.515 28 S N 0.081 115.866 115.700 0.142 0.000 2.522 28 S HA 0.050 4.629 4.470 0.182 0.000 0.227 28 S C 1.186 175.828 174.600 0.070 0.000 0.986 28 S CA -0.080 58.191 58.200 0.118 0.000 0.929 28 S CB 0.275 63.535 63.200 0.100 0.000 0.769 28 S HN 0.313 nan 8.310 nan 0.000 0.529 29 L N 1.441 122.684 121.223 0.033 0.000 3.548 29 L HA -0.245 4.204 4.340 0.182 0.000 0.443 29 L C 1.111 177.991 176.870 0.017 0.000 1.286 29 L CA 0.096 54.915 54.840 -0.035 0.000 0.863 29 L CB -2.408 39.561 42.059 -0.150 0.000 1.734 29 L HN 0.260 nan 8.230 nan 0.000 0.873 30 T N -1.710 112.879 114.554 0.058 0.000 2.708 30 T HA -0.233 4.227 4.350 0.182 0.000 0.266 30 T C 1.420 176.154 174.700 0.056 0.000 1.037 30 T CA 2.013 64.150 62.100 0.061 0.000 1.146 30 T CB -0.163 68.753 68.868 0.080 0.000 0.865 30 T HN 0.595 nan 8.240 nan 0.000 0.435 31 Y N 2.102 122.390 120.300 -0.019 0.000 2.145 31 Y HA -0.202 4.457 4.550 0.182 0.000 0.286 31 Y C 2.357 178.222 175.900 -0.058 0.000 1.145 31 Y CA 1.729 59.812 58.100 -0.029 0.000 1.148 31 Y CB -0.176 38.272 38.460 -0.020 0.000 0.981 31 Y HN 0.185 nan 8.280 nan 0.000 0.507 32 E N 0.322 120.579 120.200 0.095 0.000 2.058 32 E HA -0.226 4.234 4.350 0.182 0.000 0.194 32 E C 1.959 178.486 176.600 -0.121 0.000 0.997 32 E CA 1.634 58.006 56.400 -0.046 0.000 0.801 32 E CB -0.401 29.237 29.700 -0.105 0.000 0.746 32 E HN 0.494 nan 8.360 nan 0.000 0.450 33 N N -0.059 118.591 118.700 -0.084 0.000 2.120 33 N HA -0.117 4.732 4.740 0.182 0.000 0.188 33 N C 1.737 177.189 175.510 -0.097 0.000 1.024 33 N CA 1.642 54.651 53.050 -0.068 0.000 0.852 33 N CB -0.321 38.153 38.487 -0.023 0.000 1.003 33 N HN 0.185 nan 8.380 nan 0.000 0.424 34 T N 2.081 116.550 114.554 -0.142 0.000 2.737 34 T HA -0.137 4.322 4.350 0.182 0.000 0.269 34 T C 1.814 176.386 174.700 -0.214 0.000 1.040 34 T CA 1.139 63.128 62.100 -0.185 0.000 1.142 34 T CB -0.079 68.631 68.868 -0.264 0.000 0.861 34 T HN 0.267 nan 8.240 nan 0.000 0.456 35 Q N 0.401 120.040 119.800 -0.269 0.000 2.123 35 Q HA -0.007 4.442 4.340 0.182 0.000 0.199 35 Q C 2.797 178.736 176.000 -0.102 0.000 0.966 35 Q CA 0.976 56.657 55.803 -0.203 0.000 0.845 35 Q CB -1.213 27.406 28.738 -0.199 0.000 0.907 35 Q HN 0.635 nan 8.270 nan 0.000 0.439 36 C N 0.057 119.308 119.300 -0.082 0.000 2.429 36 C HA -0.047 4.522 4.460 0.182 0.000 0.277 36 C C 2.852 177.871 174.990 0.048 0.000 1.262 36 C CA 0.296 59.318 59.018 0.006 0.000 1.733 36 C CB -1.188 26.532 27.740 -0.035 0.000 2.010 36 C HN 0.220 nan 8.230 nan 0.000 0.483 37 V N 2.305 122.212 119.914 -0.012 0.000 2.295 37 V HA -0.203 4.026 4.120 0.182 0.000 0.246 37 V C 2.813 178.892 176.094 -0.025 0.000 1.049 37 V CA 2.521 64.816 62.300 -0.009 0.000 1.024 37 V CB -1.037 30.770 31.823 -0.026 0.000 0.648 37 V HN 0.768 nan 8.190 nan 0.000 0.447 38 S N -0.766 114.899 115.700 -0.058 0.000 2.402 38 S HA -0.265 4.315 4.470 0.182 0.000 0.233 38 S C 1.857 176.416 174.600 -0.069 0.000 1.030 38 S CA 2.063 60.224 58.200 -0.066 0.000 1.003 38 S CB -0.942 62.207 63.200 -0.086 0.000 0.813 38 S HN 0.603 nan 8.310 nan 0.000 0.477 39 C N 0.199 119.448 119.300 -0.085 0.000 2.525 39 C HA 0.337 4.906 4.460 0.182 0.000 0.291 39 C C 2.491 177.316 174.990 -0.275 0.000 1.351 39 C CA 0.019 58.933 59.018 -0.174 0.000 1.771 39 C CB -1.144 26.449 27.740 -0.246 0.000 2.177 39 C HN 0.659 nan 8.230 nan 0.000 0.510 40 H N 0.489 119.534 119.070 -0.042 0.000 2.562 40 H HA 0.289 4.955 4.556 0.183 0.000 0.267 40 H C 1.433 176.719 175.328 -0.070 0.000 0.959 40 H CA 1.376 57.390 56.048 -0.057 0.000 1.204 40 H CB 0.189 29.904 29.762 -0.079 0.000 1.430 40 H HN 0.577 nan 8.280 nan 0.000 0.545 41 G N 0.879 109.700 108.800 0.035 0.000 2.661 41 G HA2 -0.245 3.824 3.960 0.182 0.000 0.685 41 G HA3 -0.245 3.824 3.960 0.182 0.000 0.685 41 G C 0.354 175.255 174.900 0.000 0.000 1.298 41 G CA -0.277 44.823 45.100 -0.000 0.000 0.855 41 G HN 0.403 nan 8.290 nan 0.000 0.560 42 T N -1.557 112.992 114.554 -0.009 0.000 2.616 42 T HA 0.308 4.767 4.350 0.182 0.000 0.327 42 T C 1.837 176.528 174.700 -0.014 0.000 1.049 42 T CA 0.874 62.971 62.100 -0.005 0.000 1.022 42 T CB 0.446 69.314 68.868 -0.000 0.000 1.009 42 T HN 1.614 nan 8.240 nan 0.000 0.535 43 L N 1.172 122.398 121.223 0.004 0.000 2.083 43 L HA 0.122 4.571 4.340 0.182 0.000 0.209 43 L C 2.856 179.729 176.870 0.005 0.000 1.083 43 L CA 2.246 57.097 54.840 0.017 0.000 0.752 43 L CB -1.630 40.461 42.059 0.053 0.000 0.899 43 L HN 0.934 nan 8.230 nan 0.000 0.433 44 A N -0.837 121.987 122.820 0.006 0.000 1.877 44 A HA -0.234 4.196 4.320 0.182 0.000 0.216 44 A C 2.167 179.740 177.584 -0.019 0.000 1.186 44 A CA 1.879 53.918 52.037 0.002 0.000 0.620 44 A CB -0.578 18.425 19.000 0.004 0.000 0.822 44 A HN 0.578 nan 8.150 nan 0.000 0.443 45 E N -0.375 119.808 120.200 -0.027 0.000 2.106 45 E HA -0.092 4.367 4.350 0.182 0.000 0.192 45 E C 1.952 178.510 176.600 -0.070 0.000 0.984 45 E CA 1.151 57.528 56.400 -0.039 0.000 0.806 45 E CB -0.255 29.428 29.700 -0.029 0.000 0.750 45 E HN 0.401 nan 8.360 nan 0.000 0.458 46 V N 1.611 121.455 119.914 -0.117 0.000 2.343 46 V HA -0.291 3.938 4.120 0.182 0.000 0.247 46 V C 2.401 178.353 176.094 -0.237 0.000 1.051 46 V CA 1.757 63.907 62.300 -0.250 0.000 1.036 46 V CB -0.878 30.642 31.823 -0.504 0.000 0.654 46 V HN 0.321 nan 8.190 nan 0.000 0.451 47 A N 0.046 122.799 122.820 -0.111 0.000 1.958 47 A HA -0.276 4.153 4.320 0.182 0.000 0.221 47 A C 2.158 179.730 177.584 -0.020 0.000 1.178 47 A CA 1.971 54.018 52.037 0.018 0.000 0.642 47 A CB -0.494 18.531 19.000 0.042 0.000 0.816 47 A HN 0.594 nan 8.150 nan 0.000 0.453 48 E N -0.385 119.788 120.200 -0.044 0.000 2.130 48 E HA -0.194 4.266 4.350 0.182 0.000 0.196 48 E C 2.025 178.587 176.600 -0.063 0.000 0.998 48 E CA 1.859 58.229 56.400 -0.051 0.000 0.806 48 E CB -0.852 28.820 29.700 -0.047 0.000 0.738 48 E HN 0.860 nan 8.360 nan 0.000 0.459 49 T N -1.758 112.755 114.554 -0.069 0.000 3.107 49 T HA 0.047 4.506 4.350 0.182 0.000 0.249 49 T C 1.315 175.973 174.700 -0.070 0.000 1.096 49 T CA 0.888 62.947 62.100 -0.068 0.000 1.012 49 T CB -0.087 68.744 68.868 -0.061 0.000 0.977 49 T HN 0.116 nan 8.240 nan 0.000 0.527 50 T N -1.176 113.347 114.554 -0.052 0.000 3.337 50 T HA 0.345 4.804 4.350 0.182 0.000 0.299 50 T C 0.065 174.669 174.700 -0.159 0.000 0.998 50 T CA -0.850 61.224 62.100 -0.043 0.000 0.948 50 T CB -0.140 68.842 68.868 0.191 0.000 1.170 50 T HN 0.319 nan 8.240 nan 0.000 0.508 51 K N 2.057 122.340 120.400 -0.195 0.000 2.436 51 K HA 0.222 4.652 4.320 0.182 0.000 0.275 51 K C -0.235 176.080 176.600 -0.474 0.000 0.999 51 K CA 0.007 56.154 56.287 -0.234 0.000 0.980 51 K CB 0.333 32.730 32.500 -0.172 0.000 0.919 51 K HN 0.473 nan 8.250 nan 0.000 0.484 52 H N 0.978 119.834 119.070 -0.358 0.000 2.821 52 H HA 0.027 4.693 4.556 0.183 0.000 0.373 52 H C 0.628 175.708 175.328 -0.413 0.000 1.165 52 H CA -0.571 55.182 56.048 -0.492 0.000 1.154 52 H CB 2.107 31.258 29.762 -1.019 0.000 1.765 52 H HN 0.778 nan 8.280 nan 0.000 0.549 53 E N 0.457 120.515 120.200 -0.235 0.000 2.070 53 E HA -0.207 4.252 4.350 0.182 0.000 0.197 53 E C 0.465 176.749 176.600 -0.527 0.000 1.004 53 E CA 1.597 57.759 56.400 -0.397 0.000 0.805 53 E CB 0.253 29.696 29.700 -0.428 0.000 0.744 53 E HN 0.501 nan 8.360 nan 0.000 0.451 54 H N -2.281 116.755 119.070 -0.056 0.000 2.784 54 H HA 0.165 4.832 4.556 0.184 0.000 0.273 54 H C -0.745 174.563 175.328 -0.033 0.000 1.112 54 H CA 0.261 56.302 56.048 -0.013 0.000 1.162 54 H CB 0.359 30.147 29.762 0.043 0.000 1.586 54 H HN 0.217 nan 8.280 nan 0.000 0.548 55 Y N -1.358 118.823 120.300 -0.197 0.000 2.638 55 Y HA 0.495 5.156 4.550 0.185 0.000 0.335 55 Y C -1.390 174.430 175.900 -0.133 0.000 1.155 55 Y CA -1.374 56.492 58.100 -0.389 0.000 1.046 55 Y CB 1.542 39.331 38.460 -1.120 0.000 1.303 55 Y HN -0.113 nan 8.280 nan 0.000 0.460 56 N N 0.577 119.280 118.700 0.004 0.000 2.578 56 N HA 0.464 5.313 4.740 0.182 0.000 0.282 56 N C 0.050 175.617 175.510 0.095 0.000 1.119 56 N CA 0.156 53.250 53.050 0.072 0.000 0.948 56 N CB 1.953 40.443 38.487 0.004 0.000 1.546 56 N HN 1.017 nan 8.380 nan 0.000 0.525 57 A N 2.125 125.007 122.820 0.104 0.000 1.927 57 A HA -0.211 4.218 4.320 0.182 0.000 0.220 57 A C 1.043 178.372 177.584 -0.425 0.000 1.185 57 A CA 1.626 53.453 52.037 -0.349 0.000 0.639 57 A CB -0.687 17.746 19.000 -0.946 0.000 0.820 57 A HN 0.857 nan 8.150 nan 0.000 0.451 58 H N -1.628 117.409 119.070 -0.056 0.000 2.517 58 H HA 0.577 5.243 4.556 0.184 0.000 0.282 58 H C 0.274 175.576 175.328 -0.043 0.000 1.023 58 H CA 0.460 56.476 56.048 -0.052 0.000 1.169 58 H CB 0.241 29.983 29.762 -0.033 0.000 1.454 58 H HN 0.475 nan 8.280 nan 0.000 0.556 59 A N 0.975 123.811 122.820 0.027 0.000 3.158 59 A HA 0.414 4.844 4.320 0.182 0.000 0.302 59 A C -0.069 177.502 177.584 -0.021 0.000 1.162 59 A CA -0.568 51.478 52.037 0.015 0.000 0.824 59 A CB 0.001 19.015 19.000 0.024 0.000 1.322 59 A HN 0.271 nan 8.150 nan 0.000 0.510 60 S N -0.002 115.653 115.700 -0.075 0.000 2.786 60 S HA 0.537 5.116 4.470 0.182 0.000 0.307 60 S C 0.786 175.349 174.600 -0.062 0.000 1.121 60 S CA 0.146 58.247 58.200 -0.166 0.000 0.975 60 S CB 0.398 63.313 63.200 -0.475 0.000 1.220 60 S HN 0.909 nan 8.310 nan 0.000 0.550 61 H N -1.184 117.940 119.070 0.091 0.000 2.551 61 H HA 0.389 5.056 4.556 0.186 0.000 0.266 61 H C -0.355 175.144 175.328 0.285 0.000 0.977 61 H CA -0.357 55.788 56.048 0.162 0.000 1.163 61 H CB -0.505 29.354 29.762 0.162 0.000 1.381 61 H HN 0.295 nan 8.280 nan 0.000 0.581 62 F N 3.991 123.847 119.950 -0.157 0.000 2.543 62 F HA 0.188 4.821 4.527 0.178 0.000 0.375 62 F C -1.604 174.159 175.800 -0.061 0.000 1.075 62 F CA -3.352 54.601 58.000 -0.077 0.000 1.225 62 F CB 0.381 39.293 39.000 -0.147 0.000 1.099 62 F HN 0.210 nan 8.300 nan 0.000 0.561 63 P HA 0.493 nan 4.420 nan 0.000 0.284 63 P C 0.054 177.233 177.300 -0.201 0.000 1.292 63 P CA -0.066 63.009 63.100 -0.042 0.000 0.800 63 P CB 1.243 32.912 31.700 -0.051 0.000 1.188 64 G N 0.238 108.828 108.800 -0.350 0.000 2.782 64 G HA2 -0.171 3.898 3.960 0.182 0.000 0.228 64 G HA3 -0.171 3.898 3.960 0.182 0.000 0.228 64 G C -0.862 173.770 174.900 -0.446 0.000 1.372 64 G CA -0.546 44.009 45.100 -0.908 0.000 0.862 64 G HN 0.619 nan 8.290 nan 0.000 0.547 65 E N -0.109 119.831 120.200 -0.434 0.000 1.986 65 E HA 0.383 4.842 4.350 0.182 0.000 0.264 65 E C 0.208 176.770 176.600 -0.063 0.000 1.023 65 E CA -0.563 55.788 56.400 -0.081 0.000 0.834 65 E CB 1.274 31.032 29.700 0.097 0.000 1.111 65 E HN 0.438 nan 8.360 nan 0.000 0.417 66 V N 3.026 122.918 119.914 -0.037 0.000 2.450 66 V HA 0.048 4.277 4.120 0.182 0.000 0.281 66 V C 0.798 176.908 176.094 0.026 0.000 1.019 66 V CA -0.172 62.127 62.300 -0.001 0.000 1.062 66 V CB 0.287 32.136 31.823 0.044 0.000 0.979 66 V HN 0.668 nan 8.190 nan 0.000 0.477 67 A N 4.760 127.598 122.820 0.030 0.000 2.520 67 A HA 0.054 4.483 4.320 0.182 0.000 0.235 67 A C 1.442 179.067 177.584 0.069 0.000 1.065 67 A CA 0.066 52.131 52.037 0.046 0.000 0.764 67 A CB 0.006 19.035 19.000 0.049 0.000 1.002 67 A HN 1.039 nan 8.150 nan 0.000 0.502 68 C N 0.528 119.875 119.300 0.079 0.000 2.435 68 C HA -0.082 4.488 4.460 0.182 0.000 0.279 68 C C 2.686 177.779 174.990 0.171 0.000 1.321 68 C CA 1.354 60.460 59.018 0.147 0.000 1.752 68 C CB -1.662 26.124 27.740 0.076 0.000 1.959 68 C HN 0.970 nan 8.230 nan 0.000 0.500 69 T N -1.115 113.500 114.554 0.100 0.000 3.118 69 T HA -0.045 4.414 4.350 0.182 0.000 0.260 69 T C 1.541 176.323 174.700 0.137 0.000 1.139 69 T CA 1.216 63.381 62.100 0.109 0.000 1.085 69 T CB -0.397 68.494 68.868 0.038 0.000 0.934 69 T HN 0.475 nan 8.240 nan 0.000 0.518 70 S N 0.694 116.463 115.700 0.115 0.000 2.383 70 S HA -0.106 4.473 4.470 0.182 0.000 0.229 70 S C 1.948 176.636 174.600 0.146 0.000 1.030 70 S CA 1.409 59.678 58.200 0.113 0.000 1.002 70 S CB -0.449 62.776 63.200 0.043 0.000 0.829 70 S HN 0.776 nan 8.310 nan 0.000 0.467 71 C N -0.917 118.427 119.300 0.074 0.000 3.294 71 C HA 0.286 4.856 4.460 0.182 0.000 0.441 71 C C 0.450 175.391 174.990 -0.081 0.000 1.364 71 C CA -0.630 58.385 59.018 -0.005 0.000 2.059 71 C CB -0.426 27.205 27.740 -0.183 0.000 2.925 71 C HN 0.505 nan 8.230 nan 0.000 0.633 72 H N 2.000 121.118 119.070 0.079 0.000 2.741 72 H HA 0.379 5.045 4.556 0.183 0.000 0.282 72 H C -0.085 175.281 175.328 0.063 0.000 1.122 72 H CA 0.295 56.386 56.048 0.072 0.000 1.293 72 H CB 0.864 30.650 29.762 0.039 0.000 1.415 72 H HN 0.284 nan 8.280 nan 0.000 0.472 73 S N 1.163 116.969 115.700 0.177 0.000 2.617 73 S HA 0.350 4.929 4.470 0.182 0.000 0.269 73 S C 1.313 175.952 174.600 0.065 0.000 1.292 73 S CA -0.208 58.073 58.200 0.134 0.000 1.010 73 S CB 1.875 65.170 63.200 0.159 0.000 0.944 73 S HN 0.770 nan 8.310 nan 0.000 0.536 74 A N 1.018 123.827 122.820 -0.020 0.000 1.887 74 A HA 0.068 4.498 4.320 0.182 0.000 0.210 74 A C 1.309 178.697 177.584 -0.326 0.000 1.221 74 A CA 0.490 52.389 52.037 -0.231 0.000 0.635 74 A CB -0.513 18.247 19.000 -0.401 0.000 0.881 74 A HN 0.868 nan 8.150 nan 0.000 0.456 75 H N 0.380 119.485 119.070 0.059 0.000 2.529 75 H HA 0.198 4.864 4.556 0.182 0.000 0.277 75 H C -0.464 174.893 175.328 0.049 0.000 1.004 75 H CA 0.833 56.911 56.048 0.050 0.000 1.167 75 H CB 0.112 29.915 29.762 0.067 0.000 1.445 75 H HN 0.816 nan 8.280 nan 0.000 0.554 76 E N -0.084 120.191 120.200 0.125 0.000 2.412 76 E HA 0.323 4.783 4.350 0.182 0.000 0.279 76 E C -0.826 175.838 176.600 0.105 0.000 0.984 76 E CA -1.135 55.332 56.400 0.111 0.000 0.788 76 E CB 1.841 31.612 29.700 0.119 0.000 1.277 76 E HN -0.222 nan 8.360 nan 0.000 0.455 77 K N 1.061 121.530 120.400 0.115 0.000 2.414 77 K HA 0.235 4.664 4.320 0.182 0.000 0.272 77 K C -0.079 176.591 176.600 0.116 0.000 0.993 77 K CA 0.148 56.523 56.287 0.146 0.000 0.964 77 K CB 0.994 33.572 32.500 0.131 0.000 0.925 77 K HN 0.755 nan 8.250 nan 0.000 0.487 78 S N 1.154 116.929 115.700 0.124 0.000 2.661 78 S HA 0.644 5.223 4.470 0.182 0.000 0.285 78 S C -0.287 174.366 174.600 0.089 0.000 1.138 78 S CA -1.104 57.156 58.200 0.099 0.000 0.855 78 S CB 1.415 64.687 63.200 0.119 0.000 1.136 78 S HN 0.450 nan 8.310 nan 0.000 0.484 79 M N 1.466 121.127 119.600 0.102 0.000 2.478 79 M HA 0.478 5.067 4.480 0.182 0.000 0.327 79 M C -0.956 175.494 176.300 0.249 0.000 1.187 79 M CA -0.978 54.427 55.300 0.174 0.000 1.022 79 M CB 1.734 34.413 32.600 0.131 0.000 1.629 79 M HN 0.461 nan 8.290 nan 0.000 0.461 80 V N 2.197 122.263 119.914 0.254 0.000 2.432 80 V HA -0.000 4.229 4.120 0.182 0.000 0.271 80 V C 0.490 176.725 176.094 0.236 0.000 1.046 80 V CA -0.079 62.307 62.300 0.143 0.000 0.945 80 V CB 0.479 32.323 31.823 0.035 0.000 0.992 80 V HN 0.792 nan 8.190 nan 0.000 0.471 81 Y N 3.601 123.944 120.300 0.072 0.000 2.224 81 Y HA -0.241 4.418 4.550 0.182 0.000 0.289 81 Y C 2.358 178.090 175.900 -0.280 0.000 1.146 81 Y CA 2.290 60.360 58.100 -0.049 0.000 1.182 81 Y CB 0.059 38.580 38.460 0.102 0.000 0.983 81 Y HN 0.710 nan 8.280 nan 0.000 0.524 82 C N 0.084 119.395 119.300 0.018 0.000 2.409 82 C HA -0.178 4.392 4.460 0.182 0.000 0.284 82 C C 1.967 176.879 174.990 -0.131 0.000 1.354 82 C CA 0.849 59.885 59.018 0.029 0.000 1.787 82 C CB -1.100 26.818 27.740 0.296 0.000 1.900 82 C HN 0.511 nan 8.230 nan 0.000 0.520 83 D N 1.372 121.667 120.400 -0.176 0.000 2.350 83 D HA -0.066 4.683 4.640 0.182 0.000 0.216 83 D C 2.198 178.129 176.300 -0.614 0.000 0.968 83 D CA 1.397 55.263 54.000 -0.224 0.000 0.894 83 D CB -0.269 40.573 40.800 0.070 0.000 0.909 83 D HN 0.693 nan 8.370 nan 0.000 0.520 84 S N -1.533 113.420 115.700 -1.245 0.000 2.481 84 S HA -0.077 4.502 4.470 0.182 0.000 0.231 84 S C 1.771 175.970 174.600 -0.669 0.000 0.996 84 S CA 0.426 57.747 58.200 -1.464 0.000 0.942 84 S CB -0.103 61.947 63.200 -1.917 0.000 0.768 84 S HN 0.296 nan 8.310 nan 0.000 0.520 85 C N -0.386 118.582 119.300 -0.553 0.000 3.685 85 C HA 0.469 5.038 4.460 0.182 0.000 0.513 85 C C 0.579 175.205 174.990 -0.608 0.000 1.448 85 C CA -0.506 58.199 59.018 -0.521 0.000 2.275 85 C CB -0.399 26.994 27.740 -0.578 0.000 3.373 85 C HN 0.565 nan 8.230 nan 0.000 0.627 86 H N 0.164 118.978 119.070 -0.427 0.000 2.676 86 H HA 0.454 5.122 4.556 0.186 0.000 0.352 86 H C -0.500 174.461 175.328 -0.612 0.000 1.193 86 H CA -0.096 55.540 56.048 -0.687 0.000 1.243 86 H CB 1.424 30.370 29.762 -1.360 0.000 1.751 86 H HN -0.040 nan 8.280 nan 0.000 0.567 87 S N 1.459 116.842 115.700 -0.528 0.000 2.272 87 S HA 0.256 4.835 4.470 0.182 0.000 0.207 87 S C -0.167 174.166 174.600 -0.446 0.000 1.336 87 S CA -0.528 57.451 58.200 -0.368 0.000 1.259 87 S CB -0.463 62.610 63.200 -0.213 0.000 1.130 87 S HN 0.298 nan 8.310 nan 0.000 0.444 88 F N 1.826 121.421 119.950 -0.592 0.000 2.450 88 F HA 0.129 4.767 4.527 0.185 0.000 0.339 88 F C 1.148 176.374 175.800 -0.956 0.000 1.146 88 F CA -0.839 56.482 58.000 -1.131 0.000 1.267 88 F CB 0.438 38.298 39.000 -1.899 0.000 1.178 88 F HN 0.197 nan 8.300 nan 0.000 0.585 89 D N 2.960 123.017 120.400 -0.571 0.000 2.416 89 D HA 0.140 4.889 4.640 0.182 0.000 0.240 89 D C -0.998 175.206 176.300 -0.161 0.000 1.250 89 D CA 0.422 54.284 54.000 -0.231 0.000 0.967 89 D CB -0.626 40.135 40.800 -0.065 0.000 1.059 89 D HN 0.227 nan 8.370 nan 0.000 0.512 90 F N 1.674 121.665 119.950 0.069 0.000 2.523 90 F HA 0.424 5.059 4.527 0.181 0.000 0.329 90 F C 1.195 177.041 175.800 0.077 0.000 1.061 90 F CA -1.191 56.870 58.000 0.103 0.000 0.967 90 F CB 1.709 40.762 39.000 0.088 0.000 1.218 90 F HN 0.175 nan 8.300 nan 0.000 0.480 91 N N 3.085 121.977 118.700 0.320 0.000 2.723 91 N HA 0.173 5.022 4.740 0.182 0.000 0.290 91 N C -0.995 174.570 175.510 0.091 0.000 1.882 91 N CA -0.164 52.980 53.050 0.156 0.000 0.851 91 N CB 0.930 39.483 38.487 0.109 0.000 1.234 91 N HN 0.545 nan 8.380 nan 0.000 0.491 92 M N 1.901 121.545 119.600 0.073 0.000 2.238 92 M HA 0.215 4.805 4.480 0.182 0.000 0.350 92 M C -2.241 174.037 176.300 -0.037 0.000 1.321 92 M CA -0.766 54.537 55.300 0.005 0.000 1.097 92 M CB 0.517 33.077 32.600 -0.067 0.000 1.713 92 M HN -0.014 nan 8.290 nan 0.000 0.455 93 P HA -0.041 nan 4.420 nan 0.000 0.266 93 P C -1.100 176.041 177.300 -0.265 0.000 1.195 93 P CA 0.436 63.312 63.100 -0.373 0.000 0.768 93 P CB 0.051 31.515 31.700 -0.393 0.000 0.838 94 Y N -1.678 118.644 120.300 0.037 0.000 4.409 94 Y HA -0.246 4.413 4.550 0.182 0.000 0.228 94 Y C 1.060 176.993 175.900 0.055 0.000 1.108 94 Y CA 0.388 58.520 58.100 0.053 0.000 1.955 94 Y CB -2.615 35.885 38.460 0.068 0.000 1.615 94 Y HN 0.447 nan 8.280 nan 0.000 0.665 95 A N 0.993 123.855 122.820 0.070 0.000 2.346 95 A HA 0.616 5.045 4.320 0.182 0.000 0.252 95 A C 0.663 178.298 177.584 0.084 0.000 1.089 95 A CA 0.303 52.387 52.037 0.078 0.000 0.797 95 A CB 0.564 19.599 19.000 0.059 0.000 1.047 95 A HN 0.412 nan 8.150 nan 0.000 0.494 96 K N 0.233 120.681 120.400 0.080 0.000 2.508 96 K HA 0.562 4.992 4.320 0.182 0.000 0.260 96 K C -0.776 175.865 176.600 0.068 0.000 0.949 96 K CA -0.942 55.382 56.287 0.062 0.000 0.834 96 K CB 1.523 34.048 32.500 0.043 0.000 1.365 96 K HN 0.538 nan 8.250 nan 0.000 0.437 97 K N 1.969 122.403 120.400 0.057 0.000 2.485 97 K HA -0.079 4.350 4.320 0.182 0.000 0.277 97 K C -0.523 176.121 176.600 0.074 0.000 0.990 97 K CA -0.481 55.855 56.287 0.081 0.000 0.994 97 K CB 0.476 33.008 32.500 0.052 0.000 0.906 97 K HN 0.664 nan 8.250 nan 0.000 0.488 98 W N 7.133 128.430 121.300 -0.005 0.000 2.347 98 W HA 0.106 4.877 4.660 0.186 0.000 0.333 98 W C -1.425 175.077 176.519 -0.028 0.000 1.383 98 W CA -0.133 57.197 57.345 -0.025 0.000 1.283 98 W CB 0.325 29.755 29.460 -0.050 0.000 1.253 98 W HN 0.320 nan 8.180 nan 0.000 0.563 99 L N 8.297 128.901 121.223 -1.033 0.000 2.676 99 L HA 0.195 4.644 4.340 0.182 0.000 0.262 99 L C -0.836 175.561 176.870 -0.787 0.000 0.965 99 L CA -0.555 53.900 54.840 -0.641 0.000 0.920 99 L CB 1.519 43.403 42.059 -0.292 0.000 1.260 99 L HN 0.603 nan 8.230 nan 0.000 0.422 100 R N 2.749 122.893 120.500 -0.593 0.000 2.216 100 R HA 0.424 4.874 4.340 0.182 0.000 0.332 100 R C -0.957 175.236 176.300 -0.177 0.000 1.056 100 R CA 0.087 55.974 56.100 -0.354 0.000 0.901 100 R CB 0.507 30.797 30.300 -0.015 0.000 1.039 100 R HN 0.553 nan 8.270 nan 0.000 0.456 101 D N 2.735 123.035 120.400 -0.167 0.000 2.405 101 D HA 0.110 4.859 4.640 0.182 0.000 0.264 101 D C -1.398 174.857 176.300 -0.074 0.000 1.240 101 D CA -0.284 53.656 54.000 -0.100 0.000 0.893 101 D CB 0.461 41.198 40.800 -0.104 0.000 1.198 101 D HN 0.645 nan 8.370 nan 0.000 0.514 102 E N 2.827 122.999 120.200 -0.046 0.000 2.158 102 E HA 0.482 4.941 4.350 0.182 0.000 0.271 102 E C -2.241 174.347 176.600 -0.021 0.000 0.911 102 E CA -2.187 54.193 56.400 -0.033 0.000 0.767 102 E CB 1.123 30.814 29.700 -0.015 0.000 1.120 102 E HN 0.130 nan 8.360 nan 0.000 0.405 103 P HA -0.002 nan 4.420 nan 0.000 0.267 103 P C -0.394 176.902 177.300 -0.006 0.000 1.200 103 P CA -0.081 63.013 63.100 -0.011 0.000 0.772 103 P CB 0.616 32.313 31.700 -0.005 0.000 0.855 104 T N -0.544 114.006 114.554 -0.007 0.000 2.754 104 T HA 0.162 4.621 4.350 0.182 0.000 0.286 104 T C 1.486 176.184 174.700 -0.004 0.000 0.997 104 T CA -0.615 61.480 62.100 -0.008 0.000 0.982 104 T CB 0.290 69.149 68.868 -0.016 0.000 1.027 104 T HN 0.088 nan 8.240 nan 0.000 0.529 105 I N 0.786 121.352 120.570 -0.007 0.000 2.226 105 I HA -0.106 4.173 4.170 0.182 0.000 0.245 105 I C 3.008 179.122 176.117 -0.004 0.000 1.100 105 I CA 1.688 62.988 61.300 -0.000 0.000 1.374 105 I CB -2.164 35.831 38.000 -0.008 0.000 1.057 105 I HN 0.880 nan 8.210 nan 0.000 0.413 106 A N 0.648 123.459 122.820 -0.015 0.000 1.908 106 A HA -0.218 4.211 4.320 0.182 0.000 0.218 106 A C 2.245 179.822 177.584 -0.012 0.000 1.181 106 A CA 1.635 53.661 52.037 -0.019 0.000 0.627 106 A CB -0.662 18.322 19.000 -0.027 0.000 0.818 106 A HN 0.477 nan 8.150 nan 0.000 0.445 107 E N -0.234 119.962 120.200 -0.007 0.000 2.153 107 E HA -0.106 4.353 4.350 0.182 0.000 0.194 107 E C 1.587 178.194 176.600 0.011 0.000 0.988 107 E CA 0.819 57.218 56.400 -0.002 0.000 0.811 107 E CB -0.275 29.423 29.700 -0.003 0.000 0.746 107 E HN 0.629 nan 8.360 nan 0.000 0.466 108 L N 0.499 121.737 121.223 0.025 0.000 2.633 108 L HA -0.060 4.389 4.340 0.182 0.000 0.235 108 L C 2.299 179.185 176.870 0.026 0.000 1.163 108 L CA 0.045 54.921 54.840 0.059 0.000 0.859 108 L CB -0.354 41.772 42.059 0.111 0.000 0.973 108 L HN 0.139 nan 8.230 nan 0.000 0.451 109 A N 1.384 124.202 122.820 -0.003 0.000 2.024 109 A HA -0.237 4.193 4.320 0.182 0.000 0.220 109 A C 2.367 179.935 177.584 -0.026 0.000 1.164 109 A CA 1.822 53.844 52.037 -0.026 0.000 0.643 109 A CB -0.408 18.576 19.000 -0.027 0.000 0.806 109 A HN 0.585 nan 8.150 nan 0.000 0.451 110 K N -0.629 119.766 120.400 -0.008 0.000 2.281 110 K HA -0.176 4.253 4.320 0.182 0.000 0.203 110 K C -0.050 176.547 176.600 -0.004 0.000 1.046 110 K CA 1.696 57.981 56.287 -0.003 0.000 0.938 110 K CB -0.276 32.229 32.500 0.009 0.000 0.737 110 K HN 0.243 nan 8.250 nan 0.000 0.458 111 D N 0.795 121.190 120.400 -0.008 0.000 2.358 111 D HA 0.039 4.788 4.640 0.182 0.000 0.224 111 D C 0.967 177.178 176.300 -0.149 0.000 1.123 111 D CA -0.000 53.977 54.000 -0.039 0.000 0.833 111 D CB 0.416 41.245 40.800 0.047 0.000 0.946 111 D HN 0.062 nan 8.370 nan 0.000 0.505 112 K N 0.945 121.275 120.400 -0.116 0.000 2.097 112 K HA -0.146 4.283 4.320 0.182 0.000 0.214 112 K C 1.457 177.983 176.600 -0.124 0.000 1.052 112 K CA 1.077 57.290 56.287 -0.124 0.000 0.932 112 K CB -0.730 31.722 32.500 -0.080 0.000 0.716 112 K HN 0.221 nan 8.250 nan 0.000 0.455 113 S N -0.059 115.590 115.700 -0.085 0.000 2.881 113 S HA 0.015 4.594 4.470 0.182 0.000 0.228 113 S C 1.152 175.722 174.600 -0.050 0.000 0.965 113 S CA 0.825 58.991 58.200 -0.056 0.000 0.998 113 S CB 0.062 63.243 63.200 -0.031 0.000 0.795 113 S HN 0.471 nan 8.310 nan 0.000 0.518 114 E N 0.174 120.316 120.200 -0.096 0.000 2.527 114 E HA 0.091 4.550 4.350 0.182 0.000 0.211 114 E C 1.590 178.059 176.600 -0.219 0.000 1.031 114 E CA -0.225 56.127 56.400 -0.080 0.000 1.654 114 E CB -0.176 29.513 29.700 -0.017 0.000 2.873 114 E HN 0.299 nan 8.360 nan 0.000 1.109 115 R N 0.854 121.095 120.500 -0.431 0.000 2.075 115 R HA -0.033 4.416 4.340 0.182 0.000 0.232 115 R C 2.379 178.548 176.300 -0.219 0.000 1.126 115 R CA 1.804 57.609 56.100 -0.492 0.000 0.963 115 R CB -0.148 29.826 30.300 -0.542 0.000 0.858 115 R HN 0.168 nan 8.270 nan 0.000 0.435 116 Q N 0.314 120.018 119.800 -0.160 0.000 2.050 116 Q HA -0.160 4.290 4.340 0.182 0.000 0.202 116 Q C 2.157 178.123 176.000 -0.057 0.000 0.980 116 Q CA 1.703 57.444 55.803 -0.104 0.000 0.840 116 Q CB -0.115 28.573 28.738 -0.083 0.000 0.898 116 Q HN 0.397 nan 8.270 nan 0.000 0.424 117 A N 0.832 123.631 122.820 -0.034 0.000 1.884 117 A HA -0.276 4.153 4.320 0.182 0.000 0.219 117 A C 2.277 179.902 177.584 0.069 0.000 1.197 117 A CA 2.165 54.213 52.037 0.018 0.000 0.637 117 A CB -1.301 17.715 19.000 0.026 0.000 0.827 117 A HN 0.547 nan 8.150 nan 0.000 0.450 118 A N -0.536 122.329 122.820 0.076 0.000 1.883 118 A HA -0.090 4.339 4.320 0.182 0.000 0.217 118 A C 2.191 179.914 177.584 0.231 0.000 1.186 118 A CA 1.677 53.834 52.037 0.201 0.000 0.624 118 A CB -0.702 18.433 19.000 0.225 0.000 0.822 118 A HN 0.504 nan 8.150 nan 0.000 0.444 119 L N -0.959 120.270 121.223 0.010 0.000 2.201 119 L HA -0.143 4.306 4.340 0.182 0.000 0.212 119 L C 2.941 179.741 176.870 -0.116 0.000 1.105 119 L CA 0.823 55.520 54.840 -0.239 0.000 0.775 119 L CB -0.420 41.450 42.059 -0.315 0.000 0.913 119 L HN 0.449 nan 8.230 nan 0.000 0.440 120 A N -0.939 121.887 122.820 0.010 0.000 2.014 120 A HA -0.008 4.421 4.320 0.182 0.000 0.218 120 A C 1.601 179.283 177.584 0.165 0.000 1.163 120 A CA 0.504 52.573 52.037 0.054 0.000 0.652 120 A CB -0.221 18.799 19.000 0.033 0.000 0.808 120 A HN 0.334 nan 8.150 nan 0.000 0.449 121 S N -0.558 115.291 115.700 0.248 0.000 2.617 121 S HA 0.498 5.077 4.470 0.182 0.000 0.259 121 S C 0.711 175.543 174.600 0.386 0.000 1.301 121 S CA -0.167 58.192 58.200 0.265 0.000 0.984 121 S CB 0.577 63.929 63.200 0.254 0.000 0.954 121 S HN 0.753 nan 8.310 nan 0.000 0.572 122 A N 2.569 125.512 122.820 0.205 0.000 2.483 122 A HA 0.386 4.815 4.320 0.182 0.000 0.238 122 A C -2.138 175.367 177.584 -0.132 0.000 1.070 122 A CA -1.051 51.045 52.037 0.099 0.000 0.770 122 A CB -0.721 18.278 19.000 -0.002 0.000 1.008 122 A HN 0.526 nan 8.150 nan 0.000 0.497 123 P HA -0.037 nan 4.420 nan 0.000 0.269 123 P C 0.433 177.436 177.300 -0.495 0.000 1.209 123 P CA 0.181 62.481 63.100 -1.334 0.000 0.776 123 P CB 0.403 31.199 31.700 -1.506 0.000 0.876 124 H N 1.650 120.486 119.070 -0.391 0.000 2.395 124 H HA -0.019 4.647 4.556 0.183 0.000 0.299 124 H C -0.398 174.800 175.328 -0.217 0.000 1.070 124 H CA 1.324 57.222 56.048 -0.250 0.000 1.356 124 H CB 0.438 30.003 29.762 -0.327 0.000 1.401 124 H HN 0.470 nan 8.280 nan 0.000 0.524 125 D N -1.061 119.310 120.400 -0.049 0.000 2.596 125 D HA 0.306 5.055 4.640 0.182 0.000 0.234 125 D C -1.077 175.165 176.300 -0.097 0.000 1.181 125 D CA -0.529 53.446 54.000 -0.042 0.000 0.856 125 D CB 2.325 43.175 40.800 0.083 0.000 1.498 125 D HN -0.106 nan 8.370 nan 0.000 0.446 126 T N 0.564 115.080 114.554 -0.062 0.000 2.890 126 T HA 0.619 5.078 4.350 0.182 0.000 0.295 126 T C -0.591 174.112 174.700 0.005 0.000 0.993 126 T CA -0.634 61.442 62.100 -0.040 0.000 0.979 126 T CB 0.903 69.740 68.868 -0.052 0.000 0.967 126 T HN 0.372 nan 8.240 nan 0.000 0.441 127 V N 0.335 120.269 119.914 0.032 0.000 3.105 127 V HA 0.673 4.902 4.120 0.182 0.000 0.311 127 V C -0.224 175.907 176.094 0.062 0.000 1.287 127 V CA -0.865 61.462 62.300 0.044 0.000 1.066 127 V CB 1.892 33.746 31.823 0.051 0.000 1.105 127 V HN 0.503 nan 8.190 nan 0.000 0.462 128 D N 0.064 120.502 120.400 0.063 0.000 2.201 128 D HA 0.195 4.944 4.640 0.182 0.000 0.209 128 D C 0.418 176.775 176.300 0.094 0.000 0.961 128 D CA 1.339 55.386 54.000 0.079 0.000 0.861 128 D CB 0.620 41.459 40.800 0.066 0.000 0.997 128 D HN 0.388 nan 8.370 nan 0.000 0.486 129 V N 1.277 121.235 119.914 0.074 0.000 2.686 129 V HA 0.306 4.536 4.120 0.182 0.000 0.306 129 V C -0.352 175.780 176.094 0.063 0.000 1.065 129 V CA -0.885 61.455 62.300 0.068 0.000 0.894 129 V CB 2.937 34.782 31.823 0.037 0.000 1.004 129 V HN -0.248 nan 8.190 nan 0.000 0.424 130 V N 5.031 124.986 119.914 0.069 0.000 2.370 130 V HA 0.489 4.718 4.120 0.182 0.000 0.283 130 V C -0.170 175.949 176.094 0.042 0.000 1.023 130 V CA -0.548 61.788 62.300 0.059 0.000 0.857 130 V CB 1.840 33.705 31.823 0.070 0.000 0.985 130 V HN 0.620 nan 8.190 nan 0.000 0.443 131 V N 5.797 125.724 119.914 0.021 0.000 2.435 131 V HA 0.416 4.645 4.120 0.182 0.000 0.290 131 V C -0.104 175.983 176.094 -0.012 0.000 1.030 131 V CA -0.569 61.734 62.300 0.006 0.000 0.881 131 V CB 1.980 33.796 31.823 -0.011 0.000 0.983 131 V HN 0.606 nan 8.190 nan 0.000 0.445 132 V N 4.088 124.000 119.914 -0.005 0.000 2.311 132 V HA 0.873 5.102 4.120 0.182 0.000 0.275 132 V C 0.509 176.587 176.094 -0.027 0.000 1.022 132 V CA 0.232 62.523 62.300 -0.015 0.000 0.830 132 V CB 0.617 32.441 31.823 0.002 0.000 1.012 132 V HN 1.263 nan 8.190 nan 0.000 0.452 133 G N 3.556 112.322 108.800 -0.057 0.000 3.326 133 G HA2 0.004 4.074 3.960 0.182 0.000 0.681 133 G HA3 0.004 4.074 3.960 0.182 0.000 0.681 133 G C -0.127 174.693 174.900 -0.133 0.000 1.255 133 G CA -0.286 44.778 45.100 -0.059 0.000 0.976 133 G HN 1.164 nan 8.290 nan 0.000 0.563 134 S N 1.339 116.941 115.700 -0.163 0.000 2.526 134 S HA 0.616 5.195 4.470 0.182 0.000 0.247 134 S C 1.255 175.833 174.600 -0.037 0.000 1.076 134 S CA 0.620 58.618 58.200 -0.337 0.000 1.105 134 S CB 0.638 63.600 63.200 -0.396 0.000 0.793 134 S HN 1.742 nan 8.310 nan 0.000 0.458 135 G N 0.978 109.803 108.800 0.042 0.000 2.531 135 G HA2 0.508 4.577 3.960 0.182 0.000 0.253 135 G HA3 0.508 4.577 3.960 0.182 0.000 0.253 135 G C 0.966 176.007 174.900 0.235 0.000 1.439 135 G CA -0.333 44.849 45.100 0.136 0.000 1.056 135 G HN 0.417 nan 8.290 nan 0.000 0.555 136 G N -0.448 108.474 108.800 0.203 0.000 2.408 136 G HA2 0.112 4.182 3.960 0.182 0.000 0.217 136 G HA3 0.112 4.182 3.960 0.182 0.000 0.217 136 G C 1.923 176.964 174.900 0.235 0.000 1.150 136 G CA 1.744 46.981 45.100 0.229 0.000 0.776 136 G HN 0.858 nan 8.290 nan 0.000 0.542 137 A N 0.957 123.889 122.820 0.185 0.000 1.873 137 A HA 0.184 4.613 4.320 0.182 0.000 0.215 137 A C 2.690 180.366 177.584 0.153 0.000 1.186 137 A CA 2.077 54.220 52.037 0.176 0.000 0.616 137 A CB -1.108 17.978 19.000 0.144 0.000 0.823 137 A HN 0.484 nan 8.150 nan 0.000 0.442 138 G N -1.045 107.812 108.800 0.095 0.000 2.453 138 G HA2 -0.170 3.899 3.960 0.182 0.000 0.215 138 G HA3 -0.170 3.899 3.960 0.182 0.000 0.215 138 G C 1.367 176.282 174.900 0.025 0.000 1.201 138 G CA 1.140 46.245 45.100 0.009 0.000 0.784 138 G HN 0.359 nan 8.290 nan 0.000 0.545 139 F N 1.827 121.834 119.950 0.095 0.000 2.065 139 F HA -0.124 4.511 4.527 0.180 0.000 0.298 139 F C 3.221 179.101 175.800 0.133 0.000 1.112 139 F CA 1.665 59.722 58.000 0.094 0.000 1.212 139 F CB -0.682 38.365 39.000 0.078 0.000 0.975 139 F HN 0.095 nan 8.300 nan 0.000 0.476 140 S N -0.105 115.822 115.700 0.378 0.000 2.365 140 S HA -0.265 4.314 4.470 0.182 0.000 0.225 140 S C 2.340 177.162 174.600 0.370 0.000 1.039 140 S CA 1.272 59.746 58.200 0.457 0.000 1.033 140 S CB -0.910 62.559 63.200 0.447 0.000 0.887 140 S HN 0.404 nan 8.310 nan 0.000 0.447 141 A N 1.414 124.362 122.820 0.214 0.000 1.902 141 A HA 0.107 4.536 4.320 0.182 0.000 0.217 141 A C 2.351 180.002 177.584 0.112 0.000 1.181 141 A CA 1.767 53.876 52.037 0.119 0.000 0.623 141 A CB -1.073 17.969 19.000 0.070 0.000 0.818 141 A HN 0.526 nan 8.150 nan 0.000 0.443 142 A N -0.034 122.858 122.820 0.120 0.000 1.873 142 A HA -0.058 4.372 4.320 0.182 0.000 0.215 142 A C 2.133 179.801 177.584 0.141 0.000 1.186 142 A CA 1.492 53.589 52.037 0.100 0.000 0.616 142 A CB -0.611 18.434 19.000 0.075 0.000 0.823 142 A HN 0.482 nan 8.150 nan 0.000 0.442 143 I N -0.913 119.782 120.570 0.209 0.000 2.142 143 I HA -0.248 4.031 4.170 0.182 0.000 0.240 143 I C 2.831 179.101 176.117 0.257 0.000 1.078 143 I CA 1.544 62.972 61.300 0.213 0.000 1.343 143 I CB -0.442 37.671 38.000 0.188 0.000 1.046 143 I HN 0.372 nan 8.210 nan 0.000 0.405 144 S N 0.330 116.231 115.700 0.336 0.000 2.368 144 S HA -0.303 4.276 4.470 0.182 0.000 0.226 144 S C 2.148 176.809 174.600 0.103 0.000 1.044 144 S CA 1.948 60.282 58.200 0.225 0.000 1.062 144 S CB -0.323 62.929 63.200 0.086 0.000 0.931 144 S HN 0.521 nan 8.310 nan 0.000 0.440 145 A N -0.184 122.680 122.820 0.073 0.000 1.930 145 A HA -0.022 4.407 4.320 0.182 0.000 0.217 145 A C 2.350 179.965 177.584 0.053 0.000 1.175 145 A CA 2.051 54.109 52.037 0.035 0.000 0.627 145 A CB -1.249 17.759 19.000 0.014 0.000 0.815 145 A HN 0.578 nan 8.150 nan 0.000 0.443 146 T N 0.194 114.792 114.554 0.074 0.000 2.812 146 T HA -0.094 4.365 4.350 0.182 0.000 0.264 146 T C 1.413 176.153 174.700 0.067 0.000 1.042 146 T CA 1.422 63.561 62.100 0.065 0.000 1.140 146 T CB -0.363 68.545 68.868 0.067 0.000 0.870 146 T HN 0.417 nan 8.240 nan 0.000 0.445 147 D N 1.237 121.694 120.400 0.094 0.000 2.218 147 D HA -0.013 4.736 4.640 0.182 0.000 0.204 147 D C 2.040 178.381 176.300 0.068 0.000 0.976 147 D CA 0.805 54.862 54.000 0.095 0.000 0.853 147 D CB -0.226 40.669 40.800 0.158 0.000 0.939 147 D HN 0.266 nan 8.370 nan 0.000 0.481 148 S N -1.141 114.592 115.700 0.055 0.000 2.603 148 S HA 0.262 4.841 4.470 0.182 0.000 0.220 148 S C 1.548 176.166 174.600 0.029 0.000 0.967 148 S CA 0.575 58.794 58.200 0.033 0.000 0.920 148 S CB 0.732 63.943 63.200 0.018 0.000 0.773 148 S HN 0.445 nan 8.310 nan 0.000 0.529 149 G N 0.828 109.648 108.800 0.034 0.000 2.163 149 G HA2 -0.097 3.972 3.960 0.182 0.000 0.213 149 G HA3 -0.097 3.972 3.960 0.182 0.000 0.213 149 G C 0.059 174.977 174.900 0.029 0.000 0.991 149 G CA -0.211 44.907 45.100 0.029 0.000 0.653 149 G HN 0.780 nan 8.290 nan 0.000 0.518 150 A N -0.280 122.560 122.820 0.033 0.000 2.293 150 A HA 0.810 5.239 4.320 0.182 0.000 0.302 150 A C 0.245 177.851 177.584 0.037 0.000 1.119 150 A CA 0.179 52.237 52.037 0.035 0.000 0.823 150 A CB 0.993 20.014 19.000 0.035 0.000 1.097 150 A HN 0.856 nan 8.150 nan 0.000 0.491 151 K N 1.550 121.973 120.400 0.037 0.000 2.234 151 K HA 0.533 4.962 4.320 0.182 0.000 0.277 151 K C -1.204 175.422 176.600 0.043 0.000 1.038 151 K CA -0.016 56.293 56.287 0.037 0.000 0.888 151 K CB 0.860 33.380 32.500 0.032 0.000 1.091 151 K HN 0.351 nan 8.250 nan 0.000 0.467 152 V N 5.920 125.859 119.914 0.043 0.000 2.667 152 V HA 0.520 4.750 4.120 0.182 0.000 0.308 152 V C -0.172 175.949 176.094 0.046 0.000 1.048 152 V CA -0.889 61.438 62.300 0.044 0.000 0.928 152 V CB 1.682 33.531 31.823 0.044 0.000 1.004 152 V HN 0.733 nan 8.190 nan 0.000 0.444 153 I N 4.282 124.881 120.570 0.048 0.000 2.406 153 I HA 0.419 4.698 4.170 0.182 0.000 0.290 153 I C -1.065 175.068 176.117 0.027 0.000 0.999 153 I CA -0.636 60.694 61.300 0.049 0.000 1.124 153 I CB 1.817 39.860 38.000 0.072 0.000 1.289 153 I HN 0.378 nan 8.210 nan 0.000 0.441 154 L N 9.040 130.268 121.223 0.008 0.000 2.305 154 L HA 0.646 5.095 4.340 0.182 0.000 0.284 154 L C -0.514 176.330 176.870 -0.044 0.000 1.013 154 L CA -0.258 54.554 54.840 -0.046 0.000 0.819 154 L CB 1.065 43.058 42.059 -0.110 0.000 1.227 154 L HN 0.485 nan 8.230 nan 0.000 0.417 155 I N 1.285 121.828 120.570 -0.046 0.000 2.648 155 I HA 0.867 5.146 4.170 0.182 0.000 0.304 155 I C -0.941 175.142 176.117 -0.056 0.000 1.009 155 I CA -0.701 60.580 61.300 -0.031 0.000 1.114 155 I CB 2.095 40.086 38.000 -0.015 0.000 1.293 155 I HN 0.669 nan 8.210 nan 0.000 0.449 156 E N 3.548 123.727 120.200 -0.034 0.000 2.263 156 E HA 0.258 4.717 4.350 0.182 0.000 0.268 156 E C -0.211 176.385 176.600 -0.005 0.000 0.884 156 E CA -0.844 55.537 56.400 -0.033 0.000 0.766 156 E CB 1.942 31.621 29.700 -0.035 0.000 1.196 156 E HN 0.753 nan 8.360 nan 0.000 0.416 157 K N 3.070 123.471 120.400 0.001 0.000 2.228 157 K HA 0.118 4.548 4.320 0.182 0.000 0.202 157 K C 0.166 176.791 176.600 0.042 0.000 1.051 157 K CA 0.334 56.626 56.287 0.008 0.000 0.960 157 K CB 0.124 32.626 32.500 0.003 0.000 0.743 157 K HN 0.349 nan 8.250 nan 0.000 0.458 158 E N 1.703 121.942 120.200 0.065 0.000 2.392 158 E HA 0.031 4.491 4.350 0.182 0.000 0.256 158 E C -1.801 174.842 176.600 0.071 0.000 1.145 158 E CA -2.103 54.366 56.400 0.116 0.000 0.929 158 E CB 0.428 30.196 29.700 0.114 0.000 0.998 158 E HN 0.066 nan 8.360 nan 0.000 0.442 159 P HA -0.044 nan 4.420 nan 0.000 0.233 159 P C 0.462 177.730 177.300 -0.052 0.000 1.167 159 P CA 0.696 63.825 63.100 0.048 0.000 0.770 159 P CB 0.210 31.963 31.700 0.088 0.000 0.837 160 V N -2.581 117.235 119.914 -0.163 0.000 2.914 160 V HA 0.559 4.788 4.120 0.182 0.000 0.314 160 V C 0.339 176.331 176.094 -0.169 0.000 1.084 160 V CA -1.813 60.358 62.300 -0.216 0.000 0.963 160 V CB 2.032 33.607 31.823 -0.414 0.000 1.025 160 V HN -0.035 nan 8.190 nan 0.000 0.432 161 I N 0.708 121.204 120.570 -0.124 0.000 3.276 161 I HA 0.868 5.147 4.170 0.182 0.000 0.306 161 I C 1.354 177.434 176.117 -0.063 0.000 1.060 161 I CA 0.267 61.561 61.300 -0.011 0.000 1.133 161 I CB 0.757 38.864 38.000 0.179 0.000 1.473 161 I HN 1.421 nan 8.210 nan 0.000 0.649 162 G N 0.198 109.047 108.800 0.081 0.000 2.234 162 G HA2 -0.062 4.007 3.960 0.182 0.000 0.235 162 G HA3 -0.062 4.007 3.960 0.182 0.000 0.235 162 G C 0.981 175.887 174.900 0.010 0.000 0.997 162 G CA 0.204 45.330 45.100 0.043 0.000 0.623 162 G HN 2.011 nan 8.290 nan 0.000 0.514 163 G N 0.882 109.670 108.800 -0.019 0.000 2.661 163 G HA2 -0.427 3.642 3.960 0.182 0.000 0.327 163 G HA3 -0.427 3.642 3.960 0.182 0.000 0.327 163 G C 0.918 175.816 174.900 -0.002 0.000 1.320 163 G CA 1.141 46.241 45.100 0.000 0.000 0.997 163 G HN 1.035 nan 8.290 nan 0.000 0.543 164 N N 1.099 119.809 118.700 0.016 0.000 2.446 164 N HA 0.161 5.010 4.740 0.182 0.000 0.179 164 N C 2.476 178.013 175.510 0.045 0.000 1.054 164 N CA 1.395 54.458 53.050 0.022 0.000 0.905 164 N CB -0.340 38.143 38.487 -0.007 0.000 0.973 164 N HN 0.738 nan 8.380 nan 0.000 0.448 165 A N 2.174 125.027 122.820 0.056 0.000 1.933 165 A HA -0.197 4.232 4.320 0.182 0.000 0.218 165 A C 2.032 179.663 177.584 0.078 0.000 1.175 165 A CA 1.526 53.612 52.037 0.081 0.000 0.628 165 A CB -0.404 18.660 19.000 0.107 0.000 0.814 165 A HN 0.485 nan 8.150 nan 0.000 0.444 166 K N -0.078 120.354 120.400 0.054 0.000 2.442 166 K HA 0.072 4.502 4.320 0.182 0.000 0.198 166 K C 1.138 177.800 176.600 0.103 0.000 1.042 166 K CA 1.254 57.573 56.287 0.054 0.000 0.958 166 K CB -0.384 32.102 32.500 -0.023 0.000 0.766 166 K HN 0.458 nan 8.250 nan 0.000 0.474 167 L N 0.894 122.176 121.223 0.098 0.000 2.567 167 L HA 0.235 4.684 4.340 0.182 0.000 0.225 167 L C 0.952 177.875 176.870 0.089 0.000 1.119 167 L CA -0.514 54.389 54.840 0.106 0.000 0.871 167 L CB -0.089 42.033 42.059 0.105 0.000 1.036 167 L HN 0.165 nan 8.230 nan 0.000 0.459 168 A N 0.157 123.037 122.820 0.099 0.000 2.498 168 A HA 0.478 4.907 4.320 0.182 0.000 0.239 168 A C 0.885 178.525 177.584 0.093 0.000 1.068 168 A CA 0.767 52.870 52.037 0.109 0.000 0.766 168 A CB 0.590 19.658 19.000 0.114 0.000 1.003 168 A HN 0.317 nan 8.150 nan 0.000 0.497 169 A N 2.167 125.045 122.820 0.097 0.000 2.008 169 A HA 0.478 4.907 4.320 0.182 0.000 0.201 169 A C 2.026 179.653 177.584 0.072 0.000 1.794 169 A CA 1.042 53.123 52.037 0.074 0.000 0.952 169 A CB -0.907 18.140 19.000 0.079 0.000 1.147 169 A HN 1.367 nan 8.150 nan 0.000 0.589 170 G N -0.533 108.317 108.800 0.084 0.000 2.450 170 G HA2 0.367 4.436 3.960 0.182 0.000 0.220 170 G HA3 0.367 4.436 3.960 0.182 0.000 0.220 170 G C 0.843 175.781 174.900 0.062 0.000 1.130 170 G CA 1.346 46.485 45.100 0.065 0.000 0.760 170 G HN 1.786 nan 8.290 nan 0.000 0.557 171 G N -1.634 107.217 108.800 0.084 0.000 2.350 171 G HA2 0.386 4.455 3.960 0.182 0.000 0.304 171 G HA3 0.386 4.455 3.960 0.182 0.000 0.304 171 G C -1.121 173.854 174.900 0.126 0.000 1.421 171 G CA -0.252 44.909 45.100 0.102 0.000 0.934 171 G HN 0.664 nan 8.290 nan 0.000 0.632 172 M N 1.290 120.993 119.600 0.171 0.000 2.134 172 M HA 0.547 5.136 4.480 0.182 0.000 0.310 172 M C -0.996 175.435 176.300 0.219 0.000 0.966 172 M CA -0.909 54.493 55.300 0.169 0.000 0.922 172 M CB 1.265 33.959 32.600 0.157 0.000 1.537 172 M HN 0.402 nan 8.290 nan 0.000 0.424 173 N N 3.651 122.458 118.700 0.179 0.000 2.520 173 N HA 0.674 5.523 4.740 0.182 0.000 0.273 173 N C -1.173 174.441 175.510 0.174 0.000 1.155 173 N CA 0.105 53.276 53.050 0.202 0.000 0.967 173 N CB 1.516 40.086 38.487 0.138 0.000 1.092 173 N HN 0.778 nan 8.380 nan 0.000 0.457 174 A N 0.474 123.425 122.820 0.219 0.000 2.566 174 A HA 0.816 5.245 4.320 0.182 0.000 0.297 174 A C -1.513 176.206 177.584 0.225 0.000 1.059 174 A CA -0.673 51.425 52.037 0.102 0.000 0.691 174 A CB 1.209 20.099 19.000 -0.182 0.000 1.282 174 A HN 0.653 nan 8.150 nan 0.000 0.401 175 A N 0.488 123.421 122.820 0.190 0.000 2.422 175 A HA 0.691 5.120 4.320 0.182 0.000 0.302 175 A C -1.734 176.011 177.584 0.268 0.000 1.041 175 A CA -0.221 51.963 52.037 0.246 0.000 0.708 175 A CB 1.007 20.112 19.000 0.176 0.000 1.257 175 A HN 1.447 nan 8.150 nan 0.000 0.414 176 W N 3.582 124.923 121.300 0.069 0.000 2.148 176 W HA 0.416 5.184 4.660 0.181 0.000 0.288 176 W C 0.461 177.019 176.519 0.064 0.000 0.920 176 W CA -0.617 56.768 57.345 0.066 0.000 1.904 176 W CB 0.964 30.453 29.460 0.048 0.000 2.083 176 W HN 0.849 nan 8.180 nan 0.000 0.398 177 T N -1.514 113.192 114.554 0.253 0.000 2.874 177 T HA 0.191 4.651 4.350 0.182 0.000 0.281 177 T C 1.016 175.687 174.700 -0.048 0.000 0.994 177 T CA -0.170 61.979 62.100 0.082 0.000 1.015 177 T CB 1.806 70.772 68.868 0.163 0.000 1.028 177 T HN 0.099 nan 8.240 nan 0.000 0.523 178 D N 0.764 121.130 120.400 -0.056 0.000 2.144 178 D HA -0.084 4.665 4.640 0.182 0.000 0.199 178 D C 2.147 178.445 176.300 -0.004 0.000 0.984 178 D CA 1.332 55.283 54.000 -0.081 0.000 0.834 178 D CB -0.229 40.535 40.800 -0.060 0.000 0.955 178 D HN 0.618 nan 8.370 nan 0.000 0.465 179 Q N 0.550 120.404 119.800 0.089 0.000 2.096 179 Q HA -0.134 4.315 4.340 0.182 0.000 0.204 179 Q C 2.229 178.291 176.000 0.104 0.000 0.982 179 Q CA 1.220 57.102 55.803 0.132 0.000 0.850 179 Q CB -0.169 28.742 28.738 0.288 0.000 0.901 179 Q HN 0.400 nan 8.270 nan 0.000 0.422 180 Q N 0.258 120.157 119.800 0.165 0.000 1.993 180 Q HA -0.154 4.295 4.340 0.182 0.000 0.202 180 Q C 1.968 178.050 176.000 0.136 0.000 0.984 180 Q CA 1.394 57.292 55.803 0.159 0.000 0.837 180 Q CB -0.060 28.881 28.738 0.338 0.000 0.902 180 Q HN 0.280 nan 8.270 nan 0.000 0.423 181 K N 0.283 120.720 120.400 0.062 0.000 2.103 181 K HA -0.143 4.286 4.320 0.182 0.000 0.207 181 K C 2.014 178.619 176.600 0.008 0.000 1.048 181 K CA 1.136 57.420 56.287 -0.004 0.000 0.930 181 K CB -0.205 32.144 32.500 -0.252 0.000 0.716 181 K HN 0.152 nan 8.250 nan 0.000 0.444 182 A N 1.615 124.436 122.820 0.001 0.000 2.019 182 A HA -0.140 4.290 4.320 0.182 0.000 0.219 182 A C 1.669 179.265 177.584 0.020 0.000 1.164 182 A CA 1.318 53.358 52.037 0.006 0.000 0.644 182 A CB -0.067 18.937 19.000 0.007 0.000 0.805 182 A HN 0.087 nan 8.150 nan 0.000 0.449 183 K N -1.080 119.340 120.400 0.034 0.000 2.410 183 K HA 0.069 4.499 4.320 0.182 0.000 0.200 183 K C -0.278 176.353 176.600 0.051 0.000 1.023 183 K CA -0.121 56.185 56.287 0.032 0.000 1.149 183 K CB 0.463 32.975 32.500 0.019 0.000 0.859 183 K HN 0.165 nan 8.250 nan 0.000 0.514 184 K N 0.206 120.649 120.400 0.072 0.000 3.129 184 K HA -0.158 4.272 4.320 0.182 0.000 0.273 184 K C -0.383 176.291 176.600 0.123 0.000 1.123 184 K CA 0.573 56.916 56.287 0.093 0.000 0.800 184 K CB -2.301 30.236 32.500 0.062 0.000 1.238 184 K HN 0.254 nan 8.250 nan 0.000 0.492 185 I N 0.437 121.108 120.570 0.167 0.000 2.437 185 I HA 0.191 4.470 4.170 0.182 0.000 0.298 185 I C 0.584 176.887 176.117 0.309 0.000 0.984 185 I CA -0.359 61.043 61.300 0.170 0.000 1.214 185 I CB 1.784 39.869 38.000 0.141 0.000 1.365 185 I HN -0.097 nan 8.210 nan 0.000 0.469 186 T N 4.287 118.904 114.554 0.104 0.000 2.792 186 T HA 0.459 4.918 4.350 0.182 0.000 0.280 186 T C -0.807 173.626 174.700 -0.445 0.000 0.990 186 T CA -0.443 61.541 62.100 -0.194 0.000 0.960 186 T CB 1.376 70.129 68.868 -0.192 0.000 0.939 186 T HN 0.589 nan 8.240 nan 0.000 0.439 187 D N 0.947 120.754 120.400 -0.987 0.000 2.825 187 D HA 0.689 5.439 4.640 0.182 0.000 0.327 187 D C -1.344 174.573 176.300 -0.639 0.000 1.277 187 D CA -0.296 53.395 54.000 -0.515 0.000 0.950 187 D CB 1.862 42.574 40.800 -0.148 0.000 1.438 187 D HN 0.603 nan 8.370 nan 0.000 0.526 188 S N -1.222 114.342 115.700 -0.226 0.000 2.552 188 S HA 0.507 5.086 4.470 0.182 0.000 0.272 188 S C -2.597 172.029 174.600 0.042 0.000 1.150 188 S CA -0.864 57.290 58.200 -0.077 0.000 0.849 188 S CB 1.818 64.949 63.200 -0.115 0.000 1.113 188 S HN 0.220 nan 8.310 nan 0.000 0.458 189 P HA -0.069 nan 4.420 nan 0.000 0.217 189 P C 0.877 178.250 177.300 0.121 0.000 1.148 189 P CA 1.438 64.606 63.100 0.114 0.000 0.828 189 P CB 0.030 31.791 31.700 0.103 0.000 0.783 190 E N -0.960 119.283 120.200 0.073 0.000 2.106 190 E HA -0.126 4.334 4.350 0.182 0.000 0.192 190 E C 1.799 178.482 176.600 0.139 0.000 0.984 190 E CA 0.605 57.053 56.400 0.079 0.000 0.806 190 E CB -1.144 28.559 29.700 0.006 0.000 0.750 190 E HN 0.128 nan 8.360 nan 0.000 0.458 191 L N 0.293 121.559 121.223 0.072 0.000 2.056 191 L HA -0.037 4.413 4.340 0.182 0.000 0.207 191 L C 2.153 179.071 176.870 0.080 0.000 1.078 191 L CA 1.734 56.606 54.840 0.053 0.000 0.749 191 L CB -0.483 41.569 42.059 -0.011 0.000 0.901 191 L HN 0.228 nan 8.230 nan 0.000 0.433 192 M N -1.818 117.841 119.600 0.098 0.000 2.086 192 M HA -0.259 4.330 4.480 0.182 0.000 0.261 192 M C 2.283 178.653 176.300 0.118 0.000 1.067 192 M CA 2.120 57.481 55.300 0.102 0.000 1.116 192 M CB -0.413 32.261 32.600 0.123 0.000 1.348 192 M HN 0.307 nan 8.290 nan 0.000 0.407 193 F N 1.339 121.310 119.950 0.035 0.000 2.063 193 F HA -0.321 4.317 4.527 0.186 0.000 0.298 193 F C 2.460 178.273 175.800 0.021 0.000 1.109 193 F CA 2.622 60.641 58.000 0.033 0.000 1.212 193 F CB -0.535 38.483 39.000 0.029 0.000 0.973 193 F HN 0.341 nan 8.300 nan 0.000 0.480 194 E N -0.002 120.298 120.200 0.168 0.000 2.077 194 E HA -0.250 4.209 4.350 0.182 0.000 0.193 194 E C 1.807 178.379 176.600 -0.047 0.000 0.989 194 E CA 1.682 58.118 56.400 0.059 0.000 0.800 194 E CB -0.315 29.457 29.700 0.121 0.000 0.746 194 E HN 0.452 nan 8.360 nan 0.000 0.452 195 D N -0.029 120.359 120.400 -0.021 0.000 2.123 195 D HA -0.131 4.618 4.640 0.182 0.000 0.196 195 D C 1.929 178.184 176.300 -0.075 0.000 0.992 195 D CA 1.787 55.766 54.000 -0.036 0.000 0.833 195 D CB -0.547 40.247 40.800 -0.010 0.000 0.954 195 D HN 0.201 nan 8.370 nan 0.000 0.455 196 T N 0.866 115.356 114.554 -0.107 0.000 2.777 196 T HA -0.090 4.370 4.350 0.182 0.000 0.266 196 T C 1.958 176.542 174.700 -0.192 0.000 1.040 196 T CA 0.809 62.835 62.100 -0.124 0.000 1.141 196 T CB -0.008 68.791 68.868 -0.115 0.000 0.868 196 T HN 0.057 nan 8.240 nan 0.000 0.444 197 M N 1.727 121.135 119.600 -0.321 0.000 2.086 197 M HA -0.054 4.535 4.480 0.182 0.000 0.261 197 M C 2.326 178.526 176.300 -0.167 0.000 1.067 197 M CA 1.650 56.770 55.300 -0.300 0.000 1.116 197 M CB -1.038 31.326 32.600 -0.394 0.000 1.348 197 M HN 0.365 nan 8.290 nan 0.000 0.407 198 K N -0.216 120.110 120.400 -0.124 0.000 2.155 198 K HA 0.015 4.444 4.320 0.182 0.000 0.203 198 K C 2.001 178.553 176.600 -0.080 0.000 1.052 198 K CA 1.619 57.858 56.287 -0.080 0.000 0.948 198 K CB -0.970 31.500 32.500 -0.050 0.000 0.728 198 K HN 0.259 nan 8.250 nan 0.000 0.448 199 G N 0.937 109.687 108.800 -0.084 0.000 2.422 199 G HA2 -0.187 3.883 3.960 0.182 0.000 0.218 199 G HA3 -0.187 3.883 3.960 0.182 0.000 0.218 199 G C 1.458 176.302 174.900 -0.093 0.000 1.146 199 G CA 0.620 45.673 45.100 -0.077 0.000 0.769 199 G HN 0.492 nan 8.290 nan 0.000 0.547 200 G N -0.900 107.834 108.800 -0.111 0.000 3.181 200 G HA2 0.318 4.387 3.960 0.182 0.000 0.219 200 G HA3 0.318 4.387 3.960 0.182 0.000 0.219 200 G C 0.587 175.385 174.900 -0.170 0.000 1.182 200 G CA 0.387 45.401 45.100 -0.142 0.000 0.791 200 G HN 0.495 nan 8.290 nan 0.000 0.537 201 Q N -0.479 119.245 119.800 -0.127 0.000 2.494 201 Q HA -0.207 4.242 4.340 0.182 0.000 0.266 201 Q C 0.531 176.474 176.000 -0.094 0.000 1.053 201 Q CA 0.454 56.196 55.803 -0.102 0.000 1.029 201 Q CB -1.703 26.972 28.738 -0.105 0.000 1.423 201 Q HN 0.550 nan 8.270 nan 0.000 0.516 202 N N -1.542 117.097 118.700 -0.102 0.000 2.741 202 N HA -0.230 4.620 4.740 0.182 0.000 0.251 202 N C 0.351 175.815 175.510 -0.078 0.000 1.112 202 N CA 1.401 54.402 53.050 -0.082 0.000 0.750 202 N CB -0.713 37.747 38.487 -0.045 0.000 1.119 202 N HN 0.415 nan 8.380 nan 0.000 0.561 203 I N 0.475 120.973 120.570 -0.120 0.000 2.703 203 I HA -0.028 4.251 4.170 0.182 0.000 0.259 203 I C 1.071 177.132 176.117 -0.093 0.000 1.151 203 I CA 0.492 61.724 61.300 -0.114 0.000 1.470 203 I CB -0.587 37.257 38.000 -0.259 0.000 1.112 203 I HN 0.155 nan 8.210 nan 0.000 0.437 204 N N 3.003 121.630 118.700 -0.121 0.000 2.294 204 N HA -0.126 4.723 4.740 0.182 0.000 0.248 204 N C 0.103 175.576 175.510 -0.063 0.000 1.242 204 N CA 0.373 53.358 53.050 -0.107 0.000 0.848 204 N CB 0.508 38.909 38.487 -0.143 0.000 1.084 204 N HN 0.141 nan 8.380 nan 0.000 0.457 205 D N 2.229 122.600 120.400 -0.048 0.000 2.338 205 D HA 0.110 4.859 4.640 0.182 0.000 0.255 205 D C -1.675 174.645 176.300 0.033 0.000 1.237 205 D CA -2.184 51.813 54.000 -0.004 0.000 0.883 205 D CB 1.077 41.872 40.800 -0.009 0.000 1.087 205 D HN 0.250 nan 8.370 nan 0.000 0.485 206 P HA -0.145 nan 4.420 nan 0.000 0.216 206 P C 0.978 178.439 177.300 0.269 0.000 1.150 206 P CA 1.589 64.822 63.100 0.222 0.000 0.843 206 P CB 0.139 31.989 31.700 0.250 0.000 0.787 207 A N -0.806 122.107 122.820 0.155 0.000 1.930 207 A HA -0.116 4.313 4.320 0.182 0.000 0.217 207 A C 2.240 179.917 177.584 0.155 0.000 1.175 207 A CA 1.197 53.314 52.037 0.133 0.000 0.627 207 A CB -1.527 17.525 19.000 0.086 0.000 0.815 207 A HN 0.118 nan 8.150 nan 0.000 0.443 208 L N -0.544 120.762 121.223 0.138 0.000 2.056 208 L HA -0.131 4.318 4.340 0.182 0.000 0.207 208 L C 2.447 179.451 176.870 0.223 0.000 1.078 208 L CA 0.965 55.914 54.840 0.182 0.000 0.749 208 L CB -0.541 41.531 42.059 0.021 0.000 0.901 208 L HN 0.235 nan 8.230 nan 0.000 0.433 209 V N -0.059 119.952 119.914 0.161 0.000 2.515 209 V HA -0.272 3.957 4.120 0.182 0.000 0.250 209 V C 2.553 178.867 176.094 0.366 0.000 1.058 209 V CA 1.541 63.940 62.300 0.166 0.000 1.064 209 V CB -0.590 31.186 31.823 -0.078 0.000 0.675 209 V HN 0.428 nan 8.190 nan 0.000 0.461 210 K N 0.155 120.809 120.400 0.423 0.000 2.057 210 K HA -0.150 4.280 4.320 0.182 0.000 0.207 210 K C 2.127 178.829 176.600 0.171 0.000 1.049 210 K CA 1.544 57.996 56.287 0.276 0.000 0.931 210 K CB -0.172 32.392 32.500 0.105 0.000 0.714 210 K HN 0.359 nan 8.250 nan 0.000 0.440 211 V N 1.902 121.876 119.914 0.100 0.000 2.255 211 V HA -0.281 3.948 4.120 0.182 0.000 0.247 211 V C 2.424 178.447 176.094 -0.118 0.000 1.051 211 V CA 1.697 63.918 62.300 -0.131 0.000 1.018 211 V CB -0.500 31.107 31.823 -0.361 0.000 0.641 211 V HN 0.340 nan 8.190 nan 0.000 0.445 212 L N 0.996 122.245 121.223 0.043 0.000 1.997 212 L HA -0.246 4.204 4.340 0.182 0.000 0.216 212 L C 2.694 179.649 176.870 0.141 0.000 1.074 212 L CA 2.851 57.768 54.840 0.127 0.000 0.763 212 L CB -0.705 41.489 42.059 0.226 0.000 0.890 212 L HN 0.563 nan 8.230 nan 0.000 0.434 213 S N -1.834 113.980 115.700 0.189 0.000 2.357 213 S HA -0.163 4.417 4.470 0.182 0.000 0.221 213 S C 2.136 176.830 174.600 0.157 0.000 1.031 213 S CA 1.015 59.328 58.200 0.188 0.000 0.982 213 S CB -1.170 62.184 63.200 0.256 0.000 0.853 213 S HN 0.658 nan 8.310 nan 0.000 0.458 214 S N 2.003 117.798 115.700 0.160 0.000 2.382 214 S HA -0.198 4.381 4.470 0.182 0.000 0.228 214 S C 1.749 176.419 174.600 0.117 0.000 1.027 214 S CA 1.119 59.397 58.200 0.130 0.000 0.991 214 S CB -1.169 62.109 63.200 0.131 0.000 0.823 214 S HN 0.753 nan 8.310 nan 0.000 0.469 215 H N 1.226 120.273 119.070 -0.039 0.000 2.551 215 H HA 0.119 4.784 4.556 0.182 0.000 0.266 215 H C 2.557 177.860 175.328 -0.043 0.000 0.977 215 H CA 0.770 56.772 56.048 -0.076 0.000 1.163 215 H CB 0.075 29.738 29.762 -0.165 0.000 1.381 215 H HN 0.742 nan 8.280 nan 0.000 0.581 216 S N 1.234 117.000 115.700 0.112 0.000 2.368 216 S HA -0.208 4.372 4.470 0.182 0.000 0.225 216 S C 2.039 176.659 174.600 0.034 0.000 1.030 216 S CA 1.231 59.478 58.200 0.079 0.000 0.999 216 S CB -0.123 63.133 63.200 0.094 0.000 0.844 216 S HN 0.369 nan 8.310 nan 0.000 0.459 217 K N 1.211 121.631 120.400 0.034 0.000 2.097 217 K HA -0.156 4.273 4.320 0.182 0.000 0.205 217 K C 1.453 178.055 176.600 0.003 0.000 1.050 217 K CA 1.649 57.941 56.287 0.008 0.000 0.938 217 K CB -0.378 32.143 32.500 0.035 0.000 0.718 217 K HN 0.273 nan 8.250 nan 0.000 0.442 218 D N 0.412 120.808 120.400 -0.007 0.000 2.123 218 D HA -0.118 4.632 4.640 0.182 0.000 0.196 218 D C 1.951 178.282 176.300 0.052 0.000 0.992 218 D CA 1.176 55.165 54.000 -0.018 0.000 0.833 218 D CB -0.118 40.612 40.800 -0.116 0.000 0.954 218 D HN 0.166 nan 8.370 nan 0.000 0.455 219 S N -0.119 115.617 115.700 0.060 0.000 2.368 219 S HA -0.081 4.499 4.470 0.182 0.000 0.224 219 S C 2.330 177.041 174.600 0.184 0.000 1.029 219 S CA 0.400 58.690 58.200 0.150 0.000 0.988 219 S CB -0.112 63.158 63.200 0.116 0.000 0.838 219 S HN 0.078 nan 8.310 nan 0.000 0.462 220 V N 2.553 122.506 119.914 0.066 0.000 2.343 220 V HA -0.178 4.051 4.120 0.182 0.000 0.247 220 V C 2.042 178.173 176.094 0.062 0.000 1.051 220 V CA 1.741 64.047 62.300 0.011 0.000 1.036 220 V CB -0.684 31.035 31.823 -0.172 0.000 0.654 220 V HN 0.384 nan 8.190 nan 0.000 0.451 221 D N -1.276 119.171 120.400 0.078 0.000 2.117 221 D HA -0.217 4.532 4.640 0.182 0.000 0.197 221 D C 1.735 178.127 176.300 0.155 0.000 0.987 221 D CA 1.329 55.384 54.000 0.091 0.000 0.829 221 D CB -0.269 40.574 40.800 0.073 0.000 0.961 221 D HN 0.626 nan 8.370 nan 0.000 0.460 222 W N 1.152 122.444 121.300 -0.013 0.000 2.358 222 W HA -0.124 4.644 4.660 0.180 0.000 0.303 222 W C 2.109 178.628 176.519 -0.001 0.000 1.208 222 W CA 1.097 58.438 57.345 -0.006 0.000 1.274 222 W CB -0.241 29.218 29.460 -0.001 0.000 1.138 222 W HN -0.158 nan 8.180 nan 0.000 0.515 223 M N -0.349 119.293 119.600 0.069 0.000 2.099 223 M HA -0.158 4.432 4.480 0.182 0.000 0.262 223 M C 1.895 178.143 176.300 -0.086 0.000 1.067 223 M CA 2.168 57.410 55.300 -0.096 0.000 1.124 223 M CB -1.913 30.701 32.600 0.023 0.000 1.353 223 M HN -0.100 nan 8.290 nan 0.000 0.410 224 T N 1.346 115.898 114.554 -0.003 0.000 2.720 224 T HA -0.095 4.364 4.350 0.182 0.000 0.268 224 T C 1.857 176.541 174.700 -0.027 0.000 1.037 224 T CA 1.708 63.812 62.100 0.007 0.000 1.144 224 T CB -0.395 68.493 68.868 0.032 0.000 0.864 224 T HN 0.499 nan 8.240 nan 0.000 0.444 225 A N 1.104 123.902 122.820 -0.037 0.000 2.019 225 A HA 0.028 4.458 4.320 0.182 0.000 0.219 225 A C 2.209 179.724 177.584 -0.116 0.000 1.164 225 A CA 1.192 53.197 52.037 -0.053 0.000 0.644 225 A CB -0.618 18.368 19.000 -0.022 0.000 0.805 225 A HN 0.467 nan 8.150 nan 0.000 0.449 226 M N -1.848 117.630 119.600 -0.202 0.000 2.595 226 M HA 0.121 4.711 4.480 0.182 0.000 0.248 226 M C 1.332 177.532 176.300 -0.167 0.000 1.119 226 M CA 0.995 56.151 55.300 -0.239 0.000 1.079 226 M CB 0.308 32.668 32.600 -0.400 0.000 1.472 226 M HN 0.646 nan 8.290 nan 0.000 0.501 227 G N 0.139 108.872 108.800 -0.112 0.000 2.198 227 G HA2 -0.049 4.020 3.960 0.182 0.000 0.156 227 G HA3 -0.049 4.020 3.960 0.182 0.000 0.156 227 G C 0.023 174.912 174.900 -0.018 0.000 1.012 227 G CA -0.173 44.889 45.100 -0.064 0.000 0.692 227 G HN 0.581 nan 8.290 nan 0.000 0.492 228 A N 0.173 122.982 122.820 -0.019 0.000 2.322 228 A HA 0.603 5.033 4.320 0.182 0.000 0.269 228 A C -0.108 177.606 177.584 0.218 0.000 1.094 228 A CA 0.316 52.433 52.037 0.133 0.000 0.807 228 A CB 0.771 19.825 19.000 0.090 0.000 1.047 228 A HN 0.350 nan 8.150 nan 0.000 0.487 229 D N 1.883 122.498 120.400 0.359 0.000 2.443 229 D HA 0.406 5.155 4.640 0.182 0.000 0.221 229 D C -0.501 175.832 176.300 0.055 0.000 1.097 229 D CA -0.034 54.018 54.000 0.086 0.000 0.865 229 D CB 0.202 40.954 40.800 -0.080 0.000 1.034 229 D HN 0.329 nan 8.370 nan 0.000 0.511 230 L N 3.545 124.829 121.223 0.101 0.000 3.154 230 L HA 0.172 4.622 4.340 0.182 0.000 0.266 230 L C 1.749 178.717 176.870 0.164 0.000 1.300 230 L CA -0.141 54.785 54.840 0.142 0.000 1.028 230 L CB 0.456 42.626 42.059 0.184 0.000 1.412 230 L HN 0.378 nan 8.230 nan 0.000 0.564 231 T N -5.478 109.121 114.554 0.074 0.000 3.081 231 T HA -0.019 4.440 4.350 0.182 0.000 0.255 231 T C 0.584 175.290 174.700 0.010 0.000 1.113 231 T CA -0.096 62.039 62.100 0.057 0.000 1.082 231 T CB -0.006 68.878 68.868 0.027 0.000 0.939 231 T HN 0.174 nan 8.240 nan 0.000 0.506 232 D N 1.310 121.704 120.400 -0.010 0.000 2.308 232 D HA 0.362 5.112 4.640 0.182 0.000 0.251 232 D C -0.860 175.388 176.300 -0.086 0.000 1.127 232 D CA -0.350 53.626 54.000 -0.040 0.000 0.876 232 D CB 1.195 41.972 40.800 -0.039 0.000 1.176 232 D HN 0.063 nan 8.370 nan 0.000 0.446 233 V N 3.987 123.828 119.914 -0.122 0.000 2.349 233 V HA 0.668 4.897 4.120 0.182 0.000 0.284 233 V C 0.896 176.919 176.094 -0.118 0.000 1.014 233 V CA -0.767 61.402 62.300 -0.219 0.000 0.826 233 V CB 1.174 32.806 31.823 -0.318 0.000 1.009 233 V HN 0.628 nan 8.190 nan 0.000 0.431 234 G N 3.244 111.992 108.800 -0.087 0.000 2.491 234 G HA2 0.653 4.722 3.960 0.182 0.000 0.327 234 G HA3 0.653 4.722 3.960 0.182 0.000 0.327 234 G C -0.724 174.157 174.900 -0.031 0.000 1.189 234 G CA -0.854 44.218 45.100 -0.045 0.000 0.956 234 G HN 0.562 nan 8.290 nan 0.000 0.491 235 M N 1.158 120.747 119.600 -0.019 0.000 2.216 235 M HA 0.596 5.185 4.480 0.182 0.000 0.356 235 M C -0.382 175.912 176.300 -0.011 0.000 1.205 235 M CA -0.376 54.917 55.300 -0.011 0.000 1.122 235 M CB 0.894 33.490 32.600 -0.007 0.000 1.571 235 M HN 0.304 nan 8.290 nan 0.000 0.464 236 M N 2.499 122.094 119.600 -0.009 0.000 2.796 236 M HA 0.580 5.170 4.480 0.182 0.000 0.303 236 M C 0.370 176.652 176.300 -0.029 0.000 1.240 236 M CA -0.715 54.574 55.300 -0.018 0.000 0.831 236 M CB 1.175 33.770 32.600 -0.010 0.000 1.750 236 M HN 0.833 nan 8.290 nan 0.000 0.484 237 G N -0.589 108.182 108.800 -0.049 0.000 2.544 237 G HA2 0.408 4.477 3.960 0.182 0.000 0.242 237 G HA3 0.408 4.477 3.960 0.182 0.000 0.242 237 G C 0.776 175.649 174.900 -0.046 0.000 1.247 237 G CA 0.276 45.343 45.100 -0.054 0.000 0.840 237 G HN 1.141 nan 8.290 nan 0.000 0.578 238 G N -1.056 107.722 108.800 -0.038 0.000 2.203 238 G HA2 0.190 4.260 3.960 0.182 0.000 0.263 238 G HA3 0.190 4.260 3.960 0.182 0.000 0.263 238 G C 0.423 175.309 174.900 -0.024 0.000 1.012 238 G CA 0.747 45.827 45.100 -0.034 0.000 0.749 238 G HN 1.911 nan 8.290 nan 0.000 0.512 239 A N -0.733 122.078 122.820 -0.016 0.000 2.342 239 A HA 0.862 5.292 4.320 0.182 0.000 0.323 239 A C 1.102 178.683 177.584 -0.005 0.000 1.125 239 A CA 0.757 52.790 52.037 -0.006 0.000 0.785 239 A CB 1.316 20.317 19.000 0.002 0.000 1.221 239 A HN 0.686 nan 8.150 nan 0.000 0.463 240 S N -0.105 115.592 115.700 -0.005 0.000 2.436 240 S HA 0.149 4.728 4.470 0.182 0.000 0.228 240 S C 0.805 175.399 174.600 -0.010 0.000 1.014 240 S CA 1.247 59.441 58.200 -0.009 0.000 0.950 240 S CB -0.471 62.721 63.200 -0.014 0.000 0.784 240 S HN 1.354 nan 8.310 nan 0.000 0.504 241 V N -1.002 118.908 119.914 -0.006 0.000 3.206 241 V HA 0.560 4.789 4.120 0.182 0.000 0.305 241 V C -1.407 174.689 176.094 0.004 0.000 1.257 241 V CA -1.705 60.591 62.300 -0.005 0.000 1.057 241 V CB 1.064 32.877 31.823 -0.016 0.000 1.075 241 V HN -0.135 nan 8.190 nan 0.000 0.443 242 N N 2.296 120.997 118.700 0.001 0.000 2.447 242 N HA 0.338 5.187 4.740 0.182 0.000 0.263 242 N C 0.662 176.169 175.510 -0.005 0.000 1.226 242 N CA 0.479 53.523 53.050 -0.010 0.000 0.906 242 N CB 0.166 38.639 38.487 -0.025 0.000 1.060 242 N HN 0.882 nan 8.380 nan 0.000 0.468 243 R N 0.396 120.896 120.500 0.001 0.000 2.478 243 R HA 0.359 4.808 4.340 0.182 0.000 0.377 243 R C -0.734 175.617 176.300 0.085 0.000 0.853 243 R CA -0.471 55.656 56.100 0.045 0.000 1.113 243 R CB -0.085 30.298 30.300 0.138 0.000 1.725 243 R HN 0.297 nan 8.270 nan 0.000 0.524 244 A N 2.290 125.116 122.820 0.011 0.000 2.415 244 A HA 0.306 4.735 4.320 0.182 0.000 0.309 244 A C -0.636 176.967 177.584 0.031 0.000 1.356 244 A CA -0.459 51.621 52.037 0.073 0.000 0.998 244 A CB -0.279 18.747 19.000 0.044 0.000 1.145 244 A HN 0.386 nan 8.150 nan 0.000 0.545 245 H N 2.741 121.848 119.070 0.062 0.000 2.652 245 H HA 0.472 5.137 4.556 0.181 0.000 0.349 245 H C 0.476 175.834 175.328 0.050 0.000 1.099 245 H CA 0.326 56.409 56.048 0.058 0.000 1.417 245 H CB 0.889 30.694 29.762 0.072 0.000 1.457 245 H HN 0.852 nan 8.280 nan 0.000 0.568 246 R N 1.457 122.023 120.500 0.109 0.000 2.741 246 R HA 0.368 4.817 4.340 0.182 0.000 0.274 246 R C -3.610 172.681 176.300 -0.016 0.000 1.029 246 R CA -2.153 53.981 56.100 0.057 0.000 0.880 246 R CB 0.456 30.774 30.300 0.031 0.000 1.264 246 R HN 0.248 nan 8.270 nan 0.000 0.465 247 P HA 0.057 nan 4.420 nan 0.000 0.269 247 P C -0.455 176.776 177.300 -0.114 0.000 1.209 247 P CA 0.157 63.133 63.100 -0.206 0.000 0.776 247 P CB 0.355 31.810 31.700 -0.409 0.000 0.876 248 T N 2.177 116.672 114.554 -0.099 0.000 2.872 248 T HA 0.168 4.628 4.350 0.182 0.000 0.292 248 T C 1.511 176.176 174.700 -0.058 0.000 1.036 248 T CA 1.787 63.850 62.100 -0.061 0.000 1.136 248 T CB -0.722 68.115 68.868 -0.051 0.000 1.052 248 T HN 0.877 nan 8.240 nan 0.000 0.512 249 G N 2.049 110.822 108.800 -0.044 0.000 2.205 249 G HA2 -0.013 4.056 3.960 0.182 0.000 0.261 249 G HA3 -0.013 4.056 3.960 0.182 0.000 0.261 249 G C 0.901 175.772 174.900 -0.048 0.000 0.980 249 G CA 0.331 45.406 45.100 -0.042 0.000 0.632 249 G HN 2.146 nan 8.290 nan 0.000 0.533 250 G N -0.976 107.793 108.800 -0.051 0.000 2.203 250 G HA2 0.295 4.364 3.960 0.182 0.000 0.231 250 G HA3 0.295 4.364 3.960 0.182 0.000 0.231 250 G C 0.636 175.504 174.900 -0.054 0.000 1.058 250 G CA 0.940 46.011 45.100 -0.048 0.000 0.781 250 G HN 2.247 nan 8.290 nan 0.000 0.496 251 A N -0.133 122.650 122.820 -0.061 0.000 2.313 251 A HA 0.811 5.241 4.320 0.182 0.000 0.261 251 A C 1.400 178.961 177.584 -0.037 0.000 1.090 251 A CA 0.570 52.571 52.037 -0.060 0.000 0.807 251 A CB 0.310 19.269 19.000 -0.068 0.000 1.055 251 A HN 1.950 nan 8.150 nan 0.000 0.492 252 G N -0.661 108.125 108.800 -0.024 0.000 2.265 252 G HA2 0.274 4.343 3.960 0.182 0.000 0.240 252 G HA3 0.274 4.343 3.960 0.182 0.000 0.240 252 G C 0.830 175.761 174.900 0.051 0.000 1.270 252 G CA 0.328 45.437 45.100 0.014 0.000 0.901 252 G HN 1.238 nan 8.290 nan 0.000 0.507 253 V N 3.348 123.306 119.914 0.073 0.000 2.453 253 V HA 0.012 4.241 4.120 0.182 0.000 0.247 253 V C 2.518 178.703 176.094 0.152 0.000 1.048 253 V CA 2.808 65.179 62.300 0.117 0.000 1.049 253 V CB -0.667 31.229 31.823 0.120 0.000 0.672 253 V HN 0.801 nan 8.190 nan 0.000 0.457 254 G N -0.547 108.325 108.800 0.121 0.000 2.414 254 G HA2 -0.185 3.884 3.960 0.182 0.000 0.215 254 G HA3 -0.185 3.884 3.960 0.182 0.000 0.215 254 G C 1.799 176.761 174.900 0.103 0.000 1.188 254 G CA 0.950 46.117 45.100 0.111 0.000 0.783 254 G HN 0.700 nan 8.290 nan 0.000 0.537 255 A N 0.057 122.947 122.820 0.116 0.000 1.908 255 A HA -0.172 4.258 4.320 0.182 0.000 0.218 255 A C 2.138 179.780 177.584 0.095 0.000 1.181 255 A CA 2.041 54.146 52.037 0.114 0.000 0.627 255 A CB -0.903 18.191 19.000 0.157 0.000 0.818 255 A HN 0.588 nan 8.150 nan 0.000 0.445 256 H N -0.414 118.675 119.070 0.031 0.000 2.276 256 H HA -0.091 4.574 4.556 0.181 0.000 0.301 256 H C 2.116 177.443 175.328 -0.002 0.000 1.073 256 H CA 2.118 58.175 56.048 0.015 0.000 1.311 256 H CB -0.174 29.599 29.762 0.020 0.000 1.379 256 H HN 0.209 nan 8.280 nan 0.000 0.494 257 V N 0.886 120.781 119.914 -0.031 0.000 2.287 257 V HA -0.247 3.982 4.120 0.182 0.000 0.248 257 V C 2.983 178.992 176.094 -0.142 0.000 1.053 257 V CA 1.586 63.824 62.300 -0.102 0.000 1.027 257 V CB -0.559 31.296 31.823 0.053 0.000 0.646 257 V HN 0.275 nan 8.190 nan 0.000 0.447 258 V N -0.419 119.450 119.914 -0.074 0.000 2.407 258 V HA -0.300 3.929 4.120 0.182 0.000 0.248 258 V C 2.431 178.387 176.094 -0.229 0.000 1.055 258 V CA 2.181 64.407 62.300 -0.123 0.000 1.049 258 V CB -0.650 31.155 31.823 -0.030 0.000 0.662 258 V HN 0.592 nan 8.190 nan 0.000 0.455 259 Q N 0.298 119.998 119.800 -0.167 0.000 2.061 259 Q HA -0.172 4.277 4.340 0.182 0.000 0.204 259 Q C 2.080 177.972 176.000 -0.180 0.000 0.984 259 Q CA 2.417 58.138 55.803 -0.137 0.000 0.846 259 Q CB -0.622 28.062 28.738 -0.091 0.000 0.902 259 Q HN 0.442 nan 8.270 nan 0.000 0.421 260 V N 0.549 120.289 119.914 -0.290 0.000 2.255 260 V HA -0.290 3.940 4.120 0.182 0.000 0.247 260 V C 2.394 178.314 176.094 -0.289 0.000 1.051 260 V CA 1.978 64.103 62.300 -0.290 0.000 1.018 260 V CB -0.735 30.872 31.823 -0.361 0.000 0.641 260 V HN 0.388 nan 8.190 nan 0.000 0.445 261 L N -1.194 119.831 121.223 -0.331 0.000 2.042 261 L HA -0.258 4.192 4.340 0.182 0.000 0.210 261 L C 2.508 179.044 176.870 -0.556 0.000 1.076 261 L CA 2.318 56.928 54.840 -0.384 0.000 0.749 261 L CB -0.826 41.036 42.059 -0.328 0.000 0.893 261 L HN 0.437 nan 8.230 nan 0.000 0.432 262 Y N 1.190 120.951 120.300 -0.899 0.000 2.097 262 Y HA -0.315 4.345 4.550 0.183 0.000 0.282 262 Y C 2.361 178.086 175.900 -0.292 0.000 1.152 262 Y CA 1.938 59.595 58.100 -0.739 0.000 1.136 262 Y CB -0.330 37.796 38.460 -0.557 0.000 0.975 262 Y HN 0.214 nan 8.280 nan 0.000 0.498 263 D N -0.036 120.197 120.400 -0.278 0.000 2.123 263 D HA -0.214 4.535 4.640 0.182 0.000 0.196 263 D C 1.829 177.972 176.300 -0.263 0.000 0.992 263 D CA 1.432 55.267 54.000 -0.275 0.000 0.833 263 D CB -0.498 40.222 40.800 -0.133 0.000 0.954 263 D HN 0.519 nan 8.370 nan 0.000 0.455 264 N N 0.537 119.094 118.700 -0.237 0.000 2.166 264 N HA -0.112 4.738 4.740 0.182 0.000 0.186 264 N C 1.789 177.211 175.510 -0.146 0.000 1.019 264 N CA 1.060 53.997 53.050 -0.189 0.000 0.856 264 N CB 0.060 38.418 38.487 -0.216 0.000 0.993 264 N HN 0.096 nan 8.380 nan 0.000 0.426 265 A N 1.097 123.830 122.820 -0.145 0.000 1.873 265 A HA -0.076 4.353 4.320 0.182 0.000 0.215 265 A C 2.541 180.059 177.584 -0.109 0.000 1.186 265 A CA 1.161 53.181 52.037 -0.028 0.000 0.616 265 A CB -0.855 18.254 19.000 0.182 0.000 0.823 265 A HN 0.082 nan 8.150 nan 0.000 0.442 266 V N 0.720 120.467 119.914 -0.278 0.000 2.282 266 V HA -0.322 3.907 4.120 0.182 0.000 0.249 266 V C 2.592 178.595 176.094 -0.151 0.000 1.057 266 V CA 2.497 64.635 62.300 -0.270 0.000 1.032 266 V CB -0.717 30.839 31.823 -0.444 0.000 0.645 266 V HN 0.710 nan 8.190 nan 0.000 0.447 267 K N 0.279 120.592 120.400 -0.146 0.000 2.097 267 K HA -0.170 4.259 4.320 0.182 0.000 0.206 267 K C 2.086 178.650 176.600 -0.061 0.000 1.049 267 K CA 1.508 57.739 56.287 -0.094 0.000 0.933 267 K CB -0.088 32.355 32.500 -0.094 0.000 0.717 267 K HN 0.369 nan 8.250 nan 0.000 0.442 268 R N 0.475 120.943 120.500 -0.053 0.000 2.320 268 R HA 0.083 4.532 4.340 0.182 0.000 0.211 268 R C -0.314 175.979 176.300 -0.012 0.000 0.931 268 R CA 0.402 56.489 56.100 -0.022 0.000 1.071 268 R CB -0.200 30.098 30.300 -0.003 0.000 1.025 268 R HN 0.391 nan 8.270 nan 0.000 0.495 269 N N 0.530 119.214 118.700 -0.025 0.000 2.721 269 N HA -0.195 4.654 4.740 0.182 0.000 0.249 269 N C -0.776 174.739 175.510 0.008 0.000 1.072 269 N CA 0.376 53.418 53.050 -0.012 0.000 0.710 269 N CB -1.153 37.332 38.487 -0.004 0.000 0.993 269 N HN 0.283 nan 8.380 nan 0.000 0.547 270 I N 0.412 120.992 120.570 0.016 0.000 2.618 270 I HA -0.036 4.243 4.170 0.182 0.000 0.284 270 I C 0.863 177.007 176.117 0.046 0.000 1.146 270 I CA 0.045 61.370 61.300 0.041 0.000 1.425 270 I CB 0.331 38.371 38.000 0.067 0.000 1.383 270 I HN 0.165 nan 8.210 nan 0.000 0.562 271 D N 7.447 127.875 120.400 0.046 0.000 2.342 271 D HA 0.140 4.889 4.640 0.182 0.000 0.260 271 D C -0.964 175.369 176.300 0.055 0.000 1.278 271 D CA -0.193 53.839 54.000 0.052 0.000 0.910 271 D CB 0.610 41.441 40.800 0.052 0.000 1.079 271 D HN 0.164 nan 8.370 nan 0.000 0.496 272 L N 4.968 126.232 121.223 0.069 0.000 2.325 272 L HA 0.472 4.921 4.340 0.182 0.000 0.281 272 L C -0.871 176.045 176.870 0.078 0.000 1.004 272 L CA -0.508 54.372 54.840 0.068 0.000 0.823 272 L CB 1.199 43.334 42.059 0.128 0.000 1.236 272 L HN 0.241 nan 8.230 nan 0.000 0.415 273 R N 6.301 126.836 120.500 0.058 0.000 2.360 273 R HA 0.582 5.031 4.340 0.182 0.000 0.318 273 R C -0.747 175.590 176.300 0.061 0.000 0.950 273 R CA -0.909 55.235 56.100 0.074 0.000 0.837 273 R CB 1.488 31.841 30.300 0.088 0.000 1.165 273 R HN 0.512 nan 8.270 nan 0.000 0.458 274 M N 1.620 121.268 119.600 0.080 0.000 2.283 274 M HA 0.169 4.758 4.480 0.182 0.000 0.314 274 M C 0.684 177.040 176.300 0.092 0.000 1.153 274 M CA -0.392 54.953 55.300 0.075 0.000 1.084 274 M CB 0.163 32.815 32.600 0.087 0.000 1.468 274 M HN 0.584 nan 8.290 nan 0.000 0.474 275 N N 0.015 118.762 118.700 0.078 0.000 2.721 275 N HA -0.140 4.709 4.740 0.182 0.000 0.249 275 N C -0.959 174.557 175.510 0.010 0.000 1.072 275 N CA 0.751 53.834 53.050 0.055 0.000 0.710 275 N CB -1.485 37.080 38.487 0.129 0.000 0.993 275 N HN 0.671 nan 8.380 nan 0.000 0.547 276 T N 0.608 115.163 114.554 0.002 0.000 2.963 276 T HA 0.271 4.730 4.350 0.182 0.000 0.328 276 T C 0.294 174.959 174.700 -0.060 0.000 1.048 276 T CA -0.584 61.497 62.100 -0.032 0.000 1.033 276 T CB 1.928 70.801 68.868 0.009 0.000 1.010 276 T HN 0.155 nan 8.240 nan 0.000 0.469 277 R N 1.920 122.364 120.500 -0.093 0.000 2.312 277 R HA 0.602 5.051 4.340 0.182 0.000 0.311 277 R C 0.520 176.773 176.300 -0.080 0.000 1.004 277 R CA -0.465 55.591 56.100 -0.073 0.000 0.902 277 R CB 0.783 31.037 30.300 -0.076 0.000 1.073 277 R HN 0.735 nan 8.270 nan 0.000 0.457 278 G N 4.198 112.969 108.800 -0.047 0.000 2.380 278 G HA2 0.220 4.289 3.960 0.182 0.000 0.262 278 G HA3 0.220 4.289 3.960 0.182 0.000 0.262 278 G C 0.592 175.486 174.900 -0.011 0.000 1.243 278 G CA -0.474 44.608 45.100 -0.031 0.000 0.865 278 G HN 0.566 nan 8.290 nan 0.000 0.513 279 I N 0.539 121.115 120.570 0.009 0.000 3.812 279 I HA 0.262 4.541 4.170 0.182 0.000 0.292 279 I C 0.755 176.885 176.117 0.022 0.000 1.206 279 I CA 0.779 62.100 61.300 0.034 0.000 1.370 279 I CB 0.053 38.117 38.000 0.106 0.000 1.328 279 I HN 0.509 nan 8.210 nan 0.000 0.453 280 E N 1.238 121.450 120.200 0.019 0.000 2.343 280 E HA 0.293 4.752 4.350 0.182 0.000 0.286 280 E C -1.507 175.096 176.600 0.006 0.000 0.915 280 E CA -0.211 56.190 56.400 0.001 0.000 0.784 280 E CB 3.023 32.714 29.700 -0.016 0.000 1.251 280 E HN -0.202 nan 8.360 nan 0.000 0.407 281 V N 4.612 124.526 119.914 0.001 0.000 2.521 281 V HA 0.082 4.312 4.120 0.182 0.000 0.286 281 V C 0.039 176.129 176.094 -0.006 0.000 1.034 281 V CA -0.035 62.272 62.300 0.011 0.000 1.045 281 V CB 0.583 32.409 31.823 0.005 0.000 0.974 281 V HN 0.529 nan 8.190 nan 0.000 0.480 282 L N 6.749 127.976 121.223 0.006 0.000 2.309 282 L HA 0.533 4.982 4.340 0.182 0.000 0.282 282 L C 0.204 177.066 176.870 -0.015 0.000 1.036 282 L CA -0.112 54.704 54.840 -0.040 0.000 0.806 282 L CB 1.328 43.340 42.059 -0.078 0.000 1.220 282 L HN 0.576 nan 8.230 nan 0.000 0.429 283 K N 1.346 121.725 120.400 -0.035 0.000 2.259 283 K HA 0.415 4.844 4.320 0.182 0.000 0.249 283 K C -0.777 175.811 176.600 -0.020 0.000 0.942 283 K CA -0.902 55.378 56.287 -0.012 0.000 0.816 283 K CB 2.006 34.497 32.500 -0.015 0.000 1.155 283 K HN 0.622 nan 8.250 nan 0.000 0.428 284 D N -0.332 120.074 120.400 0.009 0.000 2.376 284 D HA -0.063 4.686 4.640 0.182 0.000 0.268 284 D C 0.506 176.804 176.300 -0.005 0.000 1.252 284 D CA -0.254 53.748 54.000 0.004 0.000 1.041 284 D CB 0.146 40.965 40.800 0.032 0.000 1.109 284 D HN 0.611 nan 8.370 nan 0.000 0.552 285 D N -2.120 118.278 120.400 -0.003 0.000 2.378 285 D HA -0.080 4.669 4.640 0.182 0.000 0.227 285 D C 1.028 177.329 176.300 0.001 0.000 1.012 285 D CA 0.437 54.433 54.000 -0.005 0.000 0.905 285 D CB 0.003 40.800 40.800 -0.005 0.000 0.895 285 D HN 0.079 nan 8.370 nan 0.000 0.532 286 K N -0.272 120.134 120.400 0.011 0.000 2.358 286 K HA 0.212 4.641 4.320 0.182 0.000 0.197 286 K C 1.243 177.853 176.600 0.017 0.000 1.025 286 K CA 0.522 56.818 56.287 0.015 0.000 1.104 286 K CB 1.015 33.529 32.500 0.023 0.000 0.855 286 K HN 0.316 nan 8.250 nan 0.000 0.531 287 G N 2.505 111.312 108.800 0.013 0.000 2.136 287 G HA2 -0.272 3.797 3.960 0.182 0.000 0.242 287 G HA3 -0.272 3.797 3.960 0.182 0.000 0.242 287 G C 0.300 175.213 174.900 0.021 0.000 0.989 287 G CA 0.822 45.927 45.100 0.008 0.000 0.682 287 G HN 0.402 nan 8.290 nan 0.000 0.522 288 T N -2.295 112.287 114.554 0.047 0.000 2.934 288 T HA 0.726 5.185 4.350 0.182 0.000 0.283 288 T C 0.824 175.570 174.700 0.076 0.000 1.005 288 T CA 0.004 62.152 62.100 0.081 0.000 1.041 288 T CB 2.155 71.115 68.868 0.153 0.000 1.042 288 T HN 1.746 nan 8.240 nan 0.000 0.505 289 V N 2.129 122.091 119.914 0.081 0.000 2.843 289 V HA 0.402 4.632 4.120 0.182 0.000 0.305 289 V C 0.801 176.970 176.094 0.125 0.000 1.065 289 V CA 0.421 62.769 62.300 0.079 0.000 1.116 289 V CB 0.539 32.400 31.823 0.062 0.000 0.968 289 V HN 1.204 nan 8.190 nan 0.000 0.487 290 K N 3.392 123.862 120.400 0.117 0.000 2.481 290 K HA 0.673 5.102 4.320 0.182 0.000 0.210 290 K C 0.440 177.192 176.600 0.253 0.000 1.161 290 K CA 0.295 56.679 56.287 0.162 0.000 1.023 290 K CB 0.927 33.494 32.500 0.112 0.000 0.971 290 K HN 1.337 nan 8.250 nan 0.000 0.577 291 G N 1.053 109.983 108.800 0.217 0.000 2.344 291 G HA2 0.307 4.376 3.960 0.182 0.000 0.282 291 G HA3 0.307 4.376 3.960 0.182 0.000 0.282 291 G C -2.187 172.842 174.900 0.214 0.000 1.281 291 G CA -0.568 44.719 45.100 0.311 0.000 0.877 291 G HN 0.149 nan 8.290 nan 0.000 0.494 292 I N 0.040 120.767 120.570 0.261 0.000 2.680 292 I HA 0.510 4.789 4.170 0.182 0.000 0.291 292 I C -1.399 174.832 176.117 0.190 0.000 1.244 292 I CA -1.226 60.167 61.300 0.155 0.000 1.042 292 I CB 1.799 39.857 38.000 0.097 0.000 1.277 292 I HN 0.708 nan 8.210 nan 0.000 0.423 293 L N 7.958 129.253 121.223 0.120 0.000 2.312 293 L HA 0.820 5.270 4.340 0.182 0.000 0.281 293 L C -0.117 176.769 176.870 0.028 0.000 1.070 293 L CA -0.717 54.199 54.840 0.127 0.000 0.805 293 L CB 0.575 42.700 42.059 0.110 0.000 1.174 293 L HN 0.373 nan 8.230 nan 0.000 0.434 294 V N -0.088 119.764 119.914 -0.104 0.000 3.074 294 V HA 0.729 4.959 4.120 0.182 0.000 0.314 294 V C -0.533 175.392 176.094 -0.282 0.000 1.117 294 V CA -0.966 61.193 62.300 -0.236 0.000 1.014 294 V CB 1.910 33.473 31.823 -0.434 0.000 1.057 294 V HN 0.898 nan 8.190 nan 0.000 0.438 295 K N 1.658 121.877 120.400 -0.302 0.000 2.507 295 K HA 0.651 5.080 4.320 0.182 0.000 0.253 295 K C -0.017 176.404 176.600 -0.298 0.000 0.969 295 K CA -0.217 55.791 56.287 -0.466 0.000 0.908 295 K CB 1.140 33.254 32.500 -0.642 0.000 1.127 295 K HN 1.244 nan 8.250 nan 0.000 0.437 296 G N 3.280 111.959 108.800 -0.202 0.000 2.372 296 G HA2 0.114 4.183 3.960 0.182 0.000 0.283 296 G HA3 0.114 4.183 3.960 0.182 0.000 0.283 296 G C 0.693 175.510 174.900 -0.139 0.000 1.177 296 G CA -0.611 44.460 45.100 -0.049 0.000 0.842 296 G HN 0.862 nan 8.290 nan 0.000 0.503 297 M N 2.379 121.854 119.600 -0.208 0.000 2.149 297 M HA -0.089 4.500 4.480 0.182 0.000 0.261 297 M C 1.066 177.035 176.300 -0.551 0.000 1.064 297 M CA 1.742 56.776 55.300 -0.443 0.000 1.102 297 M CB -0.028 32.189 32.600 -0.639 0.000 1.369 297 M HN 0.707 nan 8.290 nan 0.000 0.408 298 Y N -1.625 118.691 120.300 0.026 0.000 2.444 298 Y HA 0.221 4.880 4.550 0.182 0.000 0.252 298 Y C 1.691 177.617 175.900 0.045 0.000 1.091 298 Y CA -0.250 57.874 58.100 0.041 0.000 1.276 298 Y CB 0.323 38.819 38.460 0.060 0.000 1.170 298 Y HN 0.007 nan 8.280 nan 0.000 0.517 299 K N 0.229 120.727 120.400 0.163 0.000 2.354 299 K HA 0.372 4.801 4.320 0.182 0.000 0.194 299 K C 1.032 177.711 176.600 0.132 0.000 1.038 299 K CA 0.681 57.053 56.287 0.141 0.000 1.052 299 K CB 0.250 32.821 32.500 0.118 0.000 0.861 299 K HN 0.366 nan 8.250 nan 0.000 0.535 300 G N 0.735 109.573 108.800 0.062 0.000 2.568 300 G HA2 -0.287 3.782 3.960 0.182 0.000 0.222 300 G HA3 -0.287 3.782 3.960 0.182 0.000 0.222 300 G C -0.832 174.078 174.900 0.015 0.000 1.321 300 G CA -0.639 44.464 45.100 0.005 0.000 0.893 300 G HN 0.095 nan 8.290 nan 0.000 0.569 301 Y N 0.765 121.128 120.300 0.104 0.000 2.346 301 Y HA 0.573 5.232 4.550 0.182 0.000 0.330 301 Y C 0.855 176.887 175.900 0.221 0.000 1.178 301 Y CA 1.200 59.347 58.100 0.078 0.000 1.331 301 Y CB 1.080 39.578 38.460 0.063 0.000 1.253 301 Y HN 0.888 nan 8.280 nan 0.000 0.529 302 Y N 0.772 121.241 120.300 0.281 0.000 2.702 302 Y HA 0.505 5.164 4.550 0.183 0.000 0.336 302 Y C -1.935 174.158 175.900 0.323 0.000 1.203 302 Y CA -2.460 55.796 58.100 0.261 0.000 1.072 302 Y CB 0.708 39.243 38.460 0.125 0.000 1.327 302 Y HN 0.606 nan 8.280 nan 0.000 0.456 303 W N 1.366 122.847 121.300 0.302 0.000 2.799 303 W HA 0.863 5.631 4.660 0.181 0.000 0.349 303 W C -2.276 174.420 176.519 0.295 0.000 1.100 303 W CA -1.685 55.758 57.345 0.164 0.000 1.174 303 W CB 0.971 30.493 29.460 0.103 0.000 1.427 303 W HN 0.551 nan 8.180 nan 0.000 0.547 304 V N 2.765 122.823 119.914 0.239 0.000 2.448 304 V HA 0.259 4.488 4.120 0.182 0.000 0.295 304 V C 0.104 176.281 176.094 0.138 0.000 1.025 304 V CA -1.038 61.315 62.300 0.088 0.000 0.859 304 V CB 1.432 33.350 31.823 0.159 0.000 0.988 304 V HN 0.527 nan 8.190 nan 0.000 0.431 305 K N 3.522 123.876 120.400 -0.076 0.000 2.258 305 K HA 0.749 5.179 4.320 0.182 0.000 0.284 305 K C -0.426 176.253 176.600 0.132 0.000 1.051 305 K CA -0.048 56.312 56.287 0.122 0.000 0.923 305 K CB 1.076 33.558 32.500 -0.031 0.000 1.046 305 K HN 0.910 nan 8.250 nan 0.000 0.474 306 A N 3.424 126.354 122.820 0.183 0.000 2.612 306 A HA 0.254 4.684 4.320 0.182 0.000 0.293 306 A C -0.475 177.213 177.584 0.174 0.000 1.075 306 A CA -0.763 51.363 52.037 0.148 0.000 0.680 306 A CB 1.216 20.296 19.000 0.134 0.000 1.279 306 A HN 0.822 nan 8.150 nan 0.000 0.411 307 D N 0.361 120.869 120.400 0.181 0.000 2.249 307 D HA 0.264 5.013 4.640 0.182 0.000 0.205 307 D C 0.785 177.268 176.300 0.305 0.000 0.962 307 D CA 1.825 55.979 54.000 0.257 0.000 0.860 307 D CB 0.367 41.328 40.800 0.269 0.000 0.955 307 D HN 0.776 nan 8.370 nan 0.000 0.505 308 A N 0.496 123.447 122.820 0.220 0.000 2.422 308 A HA 0.551 4.980 4.320 0.182 0.000 0.302 308 A C -0.928 176.736 177.584 0.134 0.000 1.041 308 A CA -0.536 51.606 52.037 0.175 0.000 0.708 308 A CB 2.187 21.288 19.000 0.168 0.000 1.257 308 A HN -0.086 nan 8.150 nan 0.000 0.414 309 V N 3.196 123.191 119.914 0.135 0.000 2.448 309 V HA 0.426 4.655 4.120 0.182 0.000 0.295 309 V C -0.557 175.618 176.094 0.135 0.000 1.025 309 V CA -0.163 62.201 62.300 0.107 0.000 0.859 309 V CB 1.407 33.277 31.823 0.079 0.000 0.988 309 V HN 0.728 nan 8.190 nan 0.000 0.431 310 I N 5.904 126.533 120.570 0.099 0.000 2.354 310 I HA 0.312 4.591 4.170 0.182 0.000 0.286 310 I C -0.845 175.315 176.117 0.071 0.000 1.007 310 I CA -0.670 60.695 61.300 0.108 0.000 1.167 310 I CB 1.506 39.541 38.000 0.059 0.000 1.320 310 I HN 0.299 nan 8.210 nan 0.000 0.458 311 L N 6.359 127.625 121.223 0.073 0.000 2.315 311 L HA 0.403 4.852 4.340 0.182 0.000 0.283 311 L C 0.693 177.590 176.870 0.046 0.000 1.089 311 L CA 0.117 54.983 54.840 0.043 0.000 0.833 311 L CB 0.894 42.971 42.059 0.030 0.000 1.170 311 L HN 0.710 nan 8.230 nan 0.000 0.442 312 A N 1.726 124.567 122.820 0.034 0.000 2.992 312 A HA 0.310 4.739 4.320 0.182 0.000 0.263 312 A C 0.958 178.556 177.584 0.025 0.000 0.928 312 A CA 0.122 52.183 52.037 0.039 0.000 1.061 312 A CB -0.329 18.696 19.000 0.042 0.000 1.173 312 A HN 0.689 nan 8.150 nan 0.000 0.482 313 T N -2.809 111.757 114.554 0.021 0.000 3.129 313 T HA 0.453 4.912 4.350 0.182 0.000 0.251 313 T C 1.177 175.886 174.700 0.015 0.000 1.117 313 T CA 0.759 62.869 62.100 0.015 0.000 1.034 313 T CB -0.297 68.581 68.868 0.016 0.000 0.968 313 T HN 2.021 nan 8.240 nan 0.000 0.526 314 G N 0.080 108.887 108.800 0.011 0.000 2.782 314 G HA2 0.219 4.288 3.960 0.182 0.000 0.228 314 G HA3 0.219 4.288 3.960 0.182 0.000 0.228 314 G C 0.128 175.011 174.900 -0.028 0.000 1.372 314 G CA -0.597 44.493 45.100 -0.017 0.000 0.862 314 G HN 0.841 nan 8.290 nan 0.000 0.547 315 G N -1.697 107.043 108.800 -0.101 0.000 2.574 315 G HA2 0.750 4.819 3.960 0.182 0.000 0.248 315 G HA3 0.750 4.819 3.960 0.182 0.000 0.248 315 G C 0.363 175.274 174.900 0.018 0.000 1.422 315 G CA 0.320 45.347 45.100 -0.121 0.000 1.051 315 G HN 1.780 nan 8.290 nan 0.000 0.560 316 F N -2.343 117.554 119.950 -0.089 0.000 2.815 316 F HA 0.640 5.286 4.527 0.197 0.000 0.335 316 F C 1.463 177.239 175.800 -0.040 0.000 1.179 316 F CA -0.255 57.715 58.000 -0.050 0.000 1.204 316 F CB 0.104 39.079 39.000 -0.041 0.000 1.050 316 F HN 0.374 nan 8.300 nan 0.000 0.510 317 A N 0.738 123.422 122.820 -0.227 0.000 2.015 317 A HA -0.092 4.338 4.320 0.182 0.000 0.219 317 A C 2.356 179.923 177.584 -0.028 0.000 1.163 317 A CA 1.098 53.023 52.037 -0.186 0.000 0.646 317 A CB -0.358 18.535 19.000 -0.179 0.000 0.806 317 A HN 0.330 nan 8.150 nan 0.000 0.448 318 K N 0.318 120.725 120.400 0.012 0.000 2.283 318 K HA -0.110 4.319 4.320 0.182 0.000 0.202 318 K C 0.137 176.781 176.600 0.073 0.000 1.048 318 K CA 0.373 56.687 56.287 0.044 0.000 0.948 318 K CB -0.238 32.290 32.500 0.047 0.000 0.742 318 K HN 0.420 nan 8.250 nan 0.000 0.458 319 N N 2.145 120.911 118.700 0.109 0.000 2.508 319 N HA -0.043 4.806 4.740 0.182 0.000 0.253 319 N C 0.429 176.013 175.510 0.124 0.000 1.145 319 N CA 0.164 53.286 53.050 0.120 0.000 0.973 319 N CB -0.069 38.507 38.487 0.148 0.000 1.305 319 N HN 0.173 nan 8.380 nan 0.000 0.506 320 N N 2.370 121.122 118.700 0.086 0.000 2.331 320 N HA -0.170 4.679 4.740 0.182 0.000 0.180 320 N C 1.212 176.761 175.510 0.064 0.000 1.019 320 N CA 0.735 53.830 53.050 0.075 0.000 0.881 320 N CB 0.301 38.830 38.487 0.070 0.000 0.972 320 N HN 0.722 nan 8.380 nan 0.000 0.435 321 E N 0.985 121.217 120.200 0.054 0.000 2.072 321 E HA -0.204 4.255 4.350 0.182 0.000 0.191 321 E C 2.195 178.811 176.600 0.028 0.000 0.985 321 E CA 0.835 57.255 56.400 0.032 0.000 0.801 321 E CB -0.141 29.571 29.700 0.020 0.000 0.750 321 E HN 0.206 nan 8.360 nan 0.000 0.452 322 R N 0.057 120.581 120.500 0.041 0.000 2.090 322 R HA -0.057 4.392 4.340 0.182 0.000 0.228 322 R C 2.271 178.633 176.300 0.103 0.000 1.110 322 R CA 1.118 57.224 56.100 0.010 0.000 0.973 322 R CB -0.062 30.197 30.300 -0.068 0.000 0.869 322 R HN 0.141 nan 8.270 nan 0.000 0.440 323 V N 0.928 120.962 119.914 0.199 0.000 2.343 323 V HA -0.223 4.007 4.120 0.182 0.000 0.247 323 V C 2.385 178.521 176.094 0.071 0.000 1.051 323 V CA 1.963 64.378 62.300 0.192 0.000 1.036 323 V CB -0.558 31.328 31.823 0.104 0.000 0.654 323 V HN 0.542 nan 8.190 nan 0.000 0.451 324 A N -0.482 122.362 122.820 0.039 0.000 1.933 324 A HA -0.224 4.205 4.320 0.182 0.000 0.218 324 A C 2.261 179.845 177.584 0.001 0.000 1.175 324 A CA 1.802 53.844 52.037 0.008 0.000 0.628 324 A CB -0.402 18.607 19.000 0.014 0.000 0.814 324 A HN 0.551 nan 8.150 nan 0.000 0.444 325 K N -0.669 119.733 120.400 0.003 0.000 2.147 325 K HA 0.008 4.438 4.320 0.182 0.000 0.205 325 K C 1.617 178.206 176.600 -0.018 0.000 1.049 325 K CA 1.241 57.519 56.287 -0.014 0.000 0.936 325 K CB -0.235 32.247 32.500 -0.030 0.000 0.722 325 K HN 0.462 nan 8.250 nan 0.000 0.446 326 L N -0.233 120.991 121.223 0.001 0.000 2.354 326 L HA 0.040 4.489 4.340 0.182 0.000 0.212 326 L C 0.350 177.208 176.870 -0.021 0.000 1.091 326 L CA 0.349 55.186 54.840 -0.005 0.000 0.828 326 L CB 0.415 42.506 42.059 0.053 0.000 0.973 326 L HN 0.039 nan 8.230 nan 0.000 0.461 327 D N -1.287 119.103 120.400 -0.017 0.000 2.330 327 D HA 0.189 4.939 4.640 0.182 0.000 0.249 327 D C -2.116 174.149 176.300 -0.057 0.000 1.306 327 D CA -1.588 52.385 54.000 -0.046 0.000 0.956 327 D CB 1.603 42.367 40.800 -0.060 0.000 1.261 327 D HN -0.214 nan 8.370 nan 0.000 0.544 328 P HA -0.101 nan 4.420 nan 0.000 0.220 328 P C 1.339 178.612 177.300 -0.046 0.000 1.148 328 P CA 0.831 63.912 63.100 -0.032 0.000 0.803 328 P CB 0.242 31.931 31.700 -0.019 0.000 0.782 329 S N -1.214 114.444 115.700 -0.071 0.000 2.547 329 S HA -0.028 4.551 4.470 0.182 0.000 0.235 329 S C 1.434 175.874 174.600 -0.267 0.000 0.980 329 S CA 0.709 58.853 58.200 -0.093 0.000 0.941 329 S CB -1.244 61.908 63.200 -0.080 0.000 0.763 329 S HN 0.121 nan 8.310 nan 0.000 0.532 330 L N 0.365 121.379 121.223 -0.348 0.000 2.640 330 L HA 0.345 4.794 4.340 0.182 0.000 0.230 330 L C 0.913 177.624 176.870 -0.265 0.000 1.123 330 L CA -0.273 54.151 54.840 -0.693 0.000 0.900 330 L CB -0.038 41.727 42.059 -0.490 0.000 1.146 330 L HN 0.221 nan 8.230 nan 0.000 0.484 331 K N 0.892 121.257 120.400 -0.058 0.000 2.412 331 K HA 0.239 4.669 4.320 0.182 0.000 0.281 331 K C 1.156 177.867 176.600 0.184 0.000 1.027 331 K CA 0.956 57.278 56.287 0.058 0.000 0.989 331 K CB 0.520 33.044 32.500 0.041 0.000 0.935 331 K HN 0.166 nan 8.250 nan 0.000 0.475 332 G N 3.277 112.178 108.800 0.167 0.000 2.176 332 G HA2 -0.265 3.805 3.960 0.182 0.000 0.253 332 G HA3 -0.265 3.805 3.960 0.182 0.000 0.253 332 G C -0.134 174.900 174.900 0.222 0.000 0.979 332 G CA -0.078 45.117 45.100 0.159 0.000 0.641 332 G HN 0.509 nan 8.290 nan 0.000 0.530 333 F N 0.962 120.914 119.950 0.002 0.000 2.490 333 F HA 0.548 5.138 4.527 0.105 0.000 0.336 333 F C 1.561 177.358 175.800 -0.004 0.000 1.178 333 F CA -0.795 57.203 58.000 -0.003 0.000 1.301 333 F CB 0.376 39.378 39.000 0.003 0.000 1.175 333 F HN 0.033 nan 8.300 nan 0.000 0.593 334 I N 0.936 121.577 120.570 0.119 0.000 2.764 334 I HA 0.162 4.441 4.170 0.182 0.000 0.294 334 I C 0.336 176.509 176.117 0.093 0.000 1.045 334 I CA -0.210 61.124 61.300 0.056 0.000 1.340 334 I CB 1.301 39.291 38.000 -0.016 0.000 1.436 334 I HN 0.429 nan 8.210 nan 0.000 0.567 335 S N 0.909 116.643 115.700 0.057 0.000 2.578 335 S HA 0.299 4.878 4.470 0.182 0.000 0.301 335 S C 0.751 175.373 174.600 0.036 0.000 1.091 335 S CA -0.528 57.711 58.200 0.064 0.000 1.032 335 S CB 1.393 64.621 63.200 0.048 0.000 1.064 335 S HN 0.750 nan 8.310 nan 0.000 0.508 336 T N 0.575 115.173 114.554 0.074 0.000 3.129 336 T HA 0.206 4.666 4.350 0.182 0.000 0.251 336 T C 0.524 175.255 174.700 0.052 0.000 1.117 336 T CA 0.075 62.210 62.100 0.057 0.000 1.034 336 T CB -0.636 68.327 68.868 0.157 0.000 0.968 336 T HN 0.540 nan 8.240 nan 0.000 0.526 337 N N 2.033 120.755 118.700 0.037 0.000 2.463 337 N HA 0.300 5.149 4.740 0.182 0.000 0.270 337 N C -0.115 175.397 175.510 0.004 0.000 1.205 337 N CA -0.807 52.253 53.050 0.017 0.000 0.974 337 N CB 0.717 39.203 38.487 -0.002 0.000 1.197 337 N HN 0.430 nan 8.380 nan 0.000 0.504 338 Q N 0.681 120.494 119.800 0.022 0.000 2.454 338 Q HA 0.169 4.618 4.340 0.182 0.000 0.247 338 Q C -2.117 173.902 176.000 0.031 0.000 1.028 338 Q CA -0.832 54.994 55.803 0.038 0.000 0.910 338 Q CB 0.202 28.986 28.738 0.077 0.000 1.276 338 Q HN 0.310 nan 8.270 nan 0.000 0.489 339 P HA -0.084 nan 4.420 nan 0.000 0.220 339 P C 0.561 177.936 177.300 0.125 0.000 1.148 339 P CA 1.682 64.829 63.100 0.079 0.000 0.803 339 P CB 0.018 31.805 31.700 0.146 0.000 0.782 340 G N -0.521 108.357 108.800 0.130 0.000 3.284 340 G HA2 0.265 4.334 3.960 0.182 0.000 0.236 340 G HA3 0.265 4.334 3.960 0.182 0.000 0.236 340 G C 0.740 175.686 174.900 0.077 0.000 1.158 340 G CA 0.143 45.309 45.100 0.109 0.000 0.774 340 G HN 0.357 nan 8.290 nan 0.000 0.545 341 A N 1.050 123.909 122.820 0.064 0.000 3.091 341 A HA 0.465 4.894 4.320 0.182 0.000 0.264 341 A C 1.260 178.886 177.584 0.070 0.000 1.673 341 A CA 0.020 52.083 52.037 0.045 0.000 1.362 341 A CB -0.431 18.575 19.000 0.010 0.000 1.137 341 A HN 0.786 nan 8.150 nan 0.000 0.617 342 V N -1.990 117.976 119.914 0.086 0.000 3.427 342 V HA 0.553 4.782 4.120 0.182 0.000 0.305 342 V C 1.063 177.226 176.094 0.115 0.000 1.412 342 V CA 0.479 62.843 62.300 0.105 0.000 1.086 342 V CB -0.628 31.237 31.823 0.070 0.000 0.964 342 V HN 1.553 nan 8.190 nan 0.000 0.439 343 G N 1.937 110.813 108.800 0.126 0.000 2.157 343 G HA2 -0.311 3.759 3.960 0.182 0.000 0.248 343 G HA3 -0.311 3.759 3.960 0.182 0.000 0.248 343 G C 0.516 175.423 174.900 0.012 0.000 0.979 343 G CA 0.568 45.723 45.100 0.091 0.000 0.650 343 G HN 0.711 nan 8.290 nan 0.000 0.529 344 D N 0.653 121.064 120.400 0.017 0.000 2.178 344 D HA -0.042 4.707 4.640 0.182 0.000 0.201 344 D C 2.244 178.543 176.300 -0.002 0.000 0.980 344 D CA 1.680 55.680 54.000 -0.000 0.000 0.842 344 D CB -1.145 39.657 40.800 0.004 0.000 0.948 344 D HN 0.690 nan 8.370 nan 0.000 0.472 345 G N 1.048 109.854 108.800 0.010 0.000 2.422 345 G HA2 -0.172 3.898 3.960 0.182 0.000 0.218 345 G HA3 -0.172 3.898 3.960 0.182 0.000 0.218 345 G C 1.930 176.831 174.900 0.001 0.000 1.146 345 G CA 0.487 45.592 45.100 0.008 0.000 0.769 345 G HN 0.296 nan 8.290 nan 0.000 0.547 346 L N 0.502 121.726 121.223 0.001 0.000 2.141 346 L HA -0.051 4.399 4.340 0.182 0.000 0.209 346 L C 2.434 179.277 176.870 -0.044 0.000 1.094 346 L CA 0.991 55.819 54.840 -0.021 0.000 0.763 346 L CB -0.293 41.737 42.059 -0.048 0.000 0.908 346 L HN 0.130 nan 8.230 nan 0.000 0.437 347 D N -0.382 119.989 120.400 -0.049 0.000 2.117 347 D HA -0.151 4.599 4.640 0.182 0.000 0.197 347 D C 2.311 178.590 176.300 -0.035 0.000 0.987 347 D CA 1.091 55.061 54.000 -0.051 0.000 0.829 347 D CB -0.226 40.546 40.800 -0.048 0.000 0.961 347 D HN 0.131 nan 8.370 nan 0.000 0.460 348 V N 1.620 121.520 119.914 -0.023 0.000 2.295 348 V HA -0.230 3.999 4.120 0.182 0.000 0.246 348 V C 2.594 178.676 176.094 -0.020 0.000 1.049 348 V CA 1.841 64.131 62.300 -0.016 0.000 1.024 348 V CB -0.841 30.978 31.823 -0.006 0.000 0.648 348 V HN 0.187 nan 8.190 nan 0.000 0.447 349 A N -0.855 121.953 122.820 -0.020 0.000 1.902 349 A HA -0.245 4.184 4.320 0.182 0.000 0.217 349 A C 2.244 179.808 177.584 -0.033 0.000 1.181 349 A CA 1.889 53.911 52.037 -0.025 0.000 0.623 349 A CB -0.467 18.520 19.000 -0.021 0.000 0.818 349 A HN 0.595 nan 8.150 nan 0.000 0.443 350 E N -0.242 119.936 120.200 -0.038 0.000 2.072 350 E HA -0.169 4.290 4.350 0.182 0.000 0.191 350 E C 1.574 178.150 176.600 -0.040 0.000 0.985 350 E CA 1.056 57.431 56.400 -0.043 0.000 0.801 350 E CB -0.138 29.530 29.700 -0.053 0.000 0.750 350 E HN 0.551 nan 8.360 nan 0.000 0.452 351 N N 0.587 119.264 118.700 -0.038 0.000 2.309 351 N HA -0.116 4.734 4.740 0.182 0.000 0.182 351 N C 1.411 176.900 175.510 -0.035 0.000 1.018 351 N CA 1.012 54.040 53.050 -0.036 0.000 0.876 351 N CB -0.213 38.254 38.487 -0.034 0.000 0.972 351 N HN 0.099 nan 8.380 nan 0.000 0.434 352 A N -0.225 122.575 122.820 -0.034 0.000 2.209 352 A HA 0.333 4.762 4.320 0.182 0.000 0.212 352 A C 1.572 179.133 177.584 -0.038 0.000 1.158 352 A CA 1.149 53.166 52.037 -0.034 0.000 0.742 352 A CB -0.336 18.645 19.000 -0.032 0.000 0.790 352 A HN 0.350 nan 8.150 nan 0.000 0.472 353 G N -2.352 106.425 108.800 -0.038 0.000 2.179 353 G HA2 0.009 4.079 3.960 0.182 0.000 0.220 353 G HA3 0.009 4.079 3.960 0.182 0.000 0.220 353 G C 0.631 175.506 174.900 -0.042 0.000 0.990 353 G CA 0.073 45.150 45.100 -0.039 0.000 0.646 353 G HN 1.363 nan 8.290 nan 0.000 0.517 354 G N 0.317 109.090 108.800 -0.044 0.000 2.406 354 G HA2 0.688 4.757 3.960 0.182 0.000 0.251 354 G HA3 0.688 4.757 3.960 0.182 0.000 0.251 354 G C 0.446 175.322 174.900 -0.040 0.000 1.271 354 G CA 0.892 45.964 45.100 -0.046 0.000 0.859 354 G HN 1.486 nan 8.290 nan 0.000 0.540 355 A N 1.846 124.644 122.820 -0.037 0.000 2.279 355 A HA 0.761 5.190 4.320 0.182 0.000 0.303 355 A C 0.113 177.679 177.584 -0.029 0.000 1.108 355 A CA -0.581 51.436 52.037 -0.033 0.000 0.830 355 A CB 0.762 19.745 19.000 -0.028 0.000 1.106 355 A HN 0.665 nan 8.150 nan 0.000 0.493 356 L N 0.799 122.005 121.223 -0.027 0.000 2.334 356 L HA 0.660 5.109 4.340 0.182 0.000 0.272 356 L C 0.166 177.033 176.870 -0.005 0.000 1.020 356 L CA -0.702 54.127 54.840 -0.018 0.000 0.812 356 L CB 1.747 43.788 42.059 -0.031 0.000 1.264 356 L HN 0.959 nan 8.230 nan 0.000 0.439 357 K N -0.627 119.783 120.400 0.016 0.000 2.536 357 K HA 0.397 4.826 4.320 0.182 0.000 0.269 357 K C -0.981 175.665 176.600 0.077 0.000 0.965 357 K CA -0.758 55.549 56.287 0.033 0.000 0.860 357 K CB 1.988 34.505 32.500 0.028 0.000 1.423 357 K HN 0.400 nan 8.250 nan 0.000 0.438 358 D N 0.952 121.413 120.400 0.101 0.000 2.983 358 D HA -0.162 4.587 4.640 0.182 0.000 0.225 358 D C 0.818 177.199 176.300 0.135 0.000 1.174 358 D CA 1.000 55.122 54.000 0.204 0.000 0.831 358 D CB -0.478 40.512 40.800 0.316 0.000 1.104 358 D HN 0.626 nan 8.370 nan 0.000 0.421 359 M N -0.276 119.361 119.600 0.060 0.000 2.267 359 M HA -0.172 4.417 4.480 0.182 0.000 0.263 359 M C 2.266 178.613 176.300 0.078 0.000 1.063 359 M CA 1.515 56.884 55.300 0.115 0.000 1.090 359 M CB -0.604 32.017 32.600 0.035 0.000 1.392 359 M HN 0.357 nan 8.290 nan 0.000 0.422 360 Q N -0.245 119.472 119.800 -0.139 0.000 2.435 360 Q HA -0.113 4.336 4.340 0.182 0.000 0.207 360 Q C -0.503 175.350 176.000 -0.246 0.000 0.956 360 Q CA 0.782 56.452 55.803 -0.223 0.000 0.917 360 Q CB -0.680 27.838 28.738 -0.368 0.000 0.997 360 Q HN 0.389 nan 8.270 nan 0.000 0.497 361 Y N 1.115 121.444 120.300 0.050 0.000 2.535 361 Y HA 0.459 5.115 4.550 0.176 0.000 0.349 361 Y C -0.092 175.814 175.900 0.011 0.000 0.992 361 Y CA -0.884 57.231 58.100 0.025 0.000 1.248 361 Y CB 0.561 39.039 38.460 0.030 0.000 1.124 361 Y HN -0.042 nan 8.280 nan 0.000 0.520 362 I N 2.993 123.630 120.570 0.111 0.000 2.436 362 I HA 0.251 4.530 4.170 0.182 0.000 0.289 362 I C -0.404 175.727 176.117 0.023 0.000 1.010 362 I CA -0.852 60.451 61.300 0.005 0.000 1.098 362 I CB 1.842 39.805 38.000 -0.063 0.000 1.266 362 I HN 0.449 nan 8.210 nan 0.000 0.434 363 Q N 5.301 125.128 119.800 0.045 0.000 2.279 363 Q HA 0.644 5.093 4.340 0.182 0.000 0.256 363 Q C -0.733 175.323 176.000 0.094 0.000 0.937 363 Q CA -0.628 55.218 55.803 0.071 0.000 0.933 363 Q CB 1.456 30.256 28.738 0.105 0.000 1.189 363 Q HN 0.772 nan 8.270 nan 0.000 0.417 364 A N 4.494 127.352 122.820 0.064 0.000 2.274 364 A HA 0.225 4.654 4.320 0.182 0.000 0.309 364 A C -0.956 176.690 177.584 0.104 0.000 1.226 364 A CA -0.552 51.544 52.037 0.099 0.000 0.853 364 A CB 0.538 19.583 19.000 0.074 0.000 1.146 364 A HN 0.867 nan 8.150 nan 0.000 0.518 365 H N 5.114 124.186 119.070 0.003 0.000 2.646 365 H HA 0.195 4.728 4.556 -0.038 0.000 0.325 365 H C -1.737 173.546 175.328 -0.075 0.000 1.075 365 H CA -1.603 54.350 56.048 -0.158 0.000 1.421 365 H CB 1.659 31.134 29.762 -0.477 0.000 1.461 365 H HN 0.398 nan 8.280 nan 0.000 0.525 366 P HA -0.076 nan 4.420 nan 0.000 0.221 366 P C 0.374 177.739 177.300 0.108 0.000 1.150 366 P CA 0.955 64.076 63.100 0.036 0.000 0.800 366 P CB 0.223 31.888 31.700 -0.059 0.000 0.787 367 T N -2.256 112.466 114.554 0.281 0.000 3.390 367 T HA 0.481 4.940 4.350 0.182 0.000 0.351 367 T C -0.339 174.331 174.700 -0.049 0.000 1.759 367 T CA -0.858 61.295 62.100 0.089 0.000 1.561 367 T CB -0.610 68.292 68.868 0.057 0.000 1.011 367 T HN -0.158 nan 8.240 nan 0.000 0.689 368 L N 2.860 124.038 121.223 -0.076 0.000 2.331 368 L HA 0.564 5.013 4.340 0.182 0.000 0.278 368 L C 0.602 177.394 176.870 -0.129 0.000 1.106 368 L CA -0.008 54.753 54.840 -0.132 0.000 0.824 368 L CB 1.184 43.191 42.059 -0.087 0.000 1.142 368 L HN 0.639 nan 8.230 nan 0.000 0.443 369 S N 3.423 119.042 115.700 -0.135 0.000 2.533 369 S HA 0.088 4.667 4.470 0.182 0.000 0.282 369 S C 1.221 175.756 174.600 -0.107 0.000 1.304 369 S CA -0.463 57.665 58.200 -0.120 0.000 1.063 369 S CB 0.911 64.061 63.200 -0.084 0.000 0.881 369 S HN 0.581 nan 8.310 nan 0.000 0.493 370 V N 5.949 125.788 119.914 -0.125 0.000 2.358 370 V HA -0.101 4.128 4.120 0.182 0.000 0.246 370 V C 2.561 178.603 176.094 -0.087 0.000 1.047 370 V CA 2.187 64.414 62.300 -0.121 0.000 1.035 370 V CB -0.755 30.978 31.823 -0.151 0.000 0.658 370 V HN 0.957 nan 8.190 nan 0.000 0.452 371 K N 0.170 120.531 120.400 -0.065 0.000 2.001 371 K HA -0.102 4.327 4.320 0.182 0.000 0.208 371 K C 2.094 178.672 176.600 -0.036 0.000 1.048 371 K CA 1.618 57.881 56.287 -0.039 0.000 0.932 371 K CB -0.579 31.915 32.500 -0.011 0.000 0.715 371 K HN 0.469 nan 8.250 nan 0.000 0.437 372 G N -0.880 107.908 108.800 -0.020 0.000 2.511 372 G HA2 0.024 4.093 3.960 0.182 0.000 0.217 372 G HA3 0.024 4.093 3.960 0.182 0.000 0.217 372 G C 0.855 175.730 174.900 -0.042 0.000 1.133 372 G CA 0.550 45.650 45.100 0.001 0.000 0.792 372 G HN 0.565 nan 8.290 nan 0.000 0.539 373 G N -1.166 107.592 108.800 -0.070 0.000 2.176 373 G HA2 0.012 4.082 3.960 0.182 0.000 0.252 373 G HA3 0.012 4.082 3.960 0.182 0.000 0.252 373 G C 0.194 175.030 174.900 -0.107 0.000 1.024 373 G CA 0.827 45.868 45.100 -0.097 0.000 0.755 373 G HN 1.654 nan 8.290 nan 0.000 0.507 374 V N -3.785 116.081 119.914 -0.080 0.000 3.078 374 V HA 0.844 5.074 4.120 0.182 0.000 0.311 374 V C 0.596 176.638 176.094 -0.088 0.000 1.138 374 V CA -1.057 61.200 62.300 -0.071 0.000 1.007 374 V CB 1.975 33.788 31.823 -0.016 0.000 1.045 374 V HN 0.598 nan 8.190 nan 0.000 0.432 375 M N 2.672 122.203 119.600 -0.116 0.000 2.248 375 M HA 0.406 4.995 4.480 0.182 0.000 0.345 375 M C -1.025 175.170 176.300 -0.175 0.000 1.243 375 M CA 0.247 55.389 55.300 -0.263 0.000 1.090 375 M CB 0.897 33.295 32.600 -0.338 0.000 1.683 375 M HN 0.708 nan 8.290 nan 0.000 0.450 376 V N 4.878 124.601 119.914 -0.318 0.000 2.384 376 V HA 0.196 4.425 4.120 0.182 0.000 0.287 376 V C 0.421 176.386 176.094 -0.213 0.000 1.020 376 V CA -0.664 61.366 62.300 -0.451 0.000 0.850 376 V CB 1.388 32.865 31.823 -0.577 0.000 0.987 376 V HN 0.947 nan 8.190 nan 0.000 0.436 377 T N 2.559 117.108 114.554 -0.008 0.000 2.940 377 T HA -0.008 4.451 4.350 0.182 0.000 0.309 377 T C 1.279 176.023 174.700 0.073 0.000 1.056 377 T CA 0.501 62.653 62.100 0.086 0.000 1.137 377 T CB 0.582 69.530 68.868 0.133 0.000 0.976 377 T HN 0.972 nan 8.240 nan 0.000 0.547 378 E N 3.190 123.472 120.200 0.137 0.000 2.209 378 E HA -0.140 4.319 4.350 0.182 0.000 0.196 378 E C 2.096 178.691 176.600 -0.008 0.000 0.993 378 E CA 1.150 57.562 56.400 0.021 0.000 0.819 378 E CB -0.413 29.269 29.700 -0.030 0.000 0.745 378 E HN 0.816 nan 8.360 nan 0.000 0.477 379 A N 0.446 123.273 122.820 0.012 0.000 2.032 379 A HA -0.162 4.267 4.320 0.182 0.000 0.221 379 A C 2.328 179.882 177.584 -0.050 0.000 1.165 379 A CA 1.418 53.449 52.037 -0.011 0.000 0.645 379 A CB -0.584 18.417 19.000 0.002 0.000 0.807 379 A HN 0.249 nan 8.150 nan 0.000 0.453 380 V N -0.174 119.698 119.914 -0.070 0.000 2.295 380 V HA -0.288 3.941 4.120 0.182 0.000 0.246 380 V C 2.654 178.670 176.094 -0.130 0.000 1.049 380 V CA 2.389 64.588 62.300 -0.169 0.000 1.024 380 V CB -0.724 30.967 31.823 -0.220 0.000 0.648 380 V HN 0.582 nan 8.190 nan 0.000 0.447 381 R N -0.014 120.439 120.500 -0.079 0.000 2.090 381 R HA -0.025 4.424 4.340 0.182 0.000 0.228 381 R C 2.494 178.768 176.300 -0.043 0.000 1.110 381 R CA 1.183 57.247 56.100 -0.060 0.000 0.973 381 R CB -0.813 29.445 30.300 -0.070 0.000 0.869 381 R HN 0.575 nan 8.270 nan 0.000 0.440 382 G N 1.336 110.113 108.800 -0.040 0.000 2.440 382 G HA2 -0.285 3.784 3.960 0.182 0.000 0.218 382 G HA3 -0.285 3.784 3.960 0.182 0.000 0.218 382 G C 1.104 175.994 174.900 -0.016 0.000 1.154 382 G CA 0.907 45.993 45.100 -0.024 0.000 0.767 382 G HN 0.260 nan 8.290 nan 0.000 0.552 383 N N 0.186 118.866 118.700 -0.033 0.000 2.461 383 N HA 0.273 5.122 4.740 0.182 0.000 0.188 383 N C 1.456 176.964 175.510 -0.004 0.000 1.134 383 N CA 1.032 54.064 53.050 -0.030 0.000 0.878 383 N CB 0.404 38.852 38.487 -0.065 0.000 0.972 383 N HN 0.455 nan 8.380 nan 0.000 0.456 384 G N -1.844 106.964 108.800 0.013 0.000 2.260 384 G HA2 -0.111 3.958 3.960 0.182 0.000 0.179 384 G HA3 -0.111 3.958 3.960 0.182 0.000 0.179 384 G C 0.248 175.187 174.900 0.065 0.000 1.002 384 G CA -0.146 44.998 45.100 0.072 0.000 0.677 384 G HN 0.497 nan 8.290 nan 0.000 0.486 385 A N 0.564 123.398 122.820 0.023 0.000 2.406 385 A HA 0.696 5.125 4.320 0.182 0.000 0.243 385 A C 0.808 178.352 177.584 -0.065 0.000 1.082 385 A CA 0.556 52.639 52.037 0.076 0.000 0.786 385 A CB 0.020 19.096 19.000 0.127 0.000 1.029 385 A HN 1.544 nan 8.150 nan 0.000 0.495 386 I N -1.681 118.810 120.570 -0.131 0.000 2.947 386 I HA 0.730 5.010 4.170 0.182 0.000 0.314 386 I C -0.804 175.216 176.117 -0.163 0.000 1.028 386 I CA -1.074 60.054 61.300 -0.286 0.000 1.077 386 I CB 1.397 39.084 38.000 -0.522 0.000 1.274 386 I HN 0.449 nan 8.210 nan 0.000 0.485 387 L N 3.372 124.443 121.223 -0.253 0.000 2.317 387 L HA 0.717 5.167 4.340 0.182 0.000 0.281 387 L C -0.407 176.419 176.870 -0.074 0.000 1.024 387 L CA -0.909 53.830 54.840 -0.168 0.000 0.810 387 L CB 1.874 43.722 42.059 -0.351 0.000 1.240 387 L HN 0.606 nan 8.230 nan 0.000 0.427 388 V N -0.607 119.434 119.914 0.212 0.000 2.962 388 V HA 0.657 4.886 4.120 0.182 0.000 0.313 388 V C -0.683 175.664 176.094 0.423 0.000 1.099 388 V CA -0.896 61.577 62.300 0.289 0.000 0.971 388 V CB 1.867 33.765 31.823 0.126 0.000 1.028 388 V HN 0.843 nan 8.190 nan 0.000 0.430 389 N N 2.297 121.171 118.700 0.289 0.000 2.476 389 N HA 0.424 5.274 4.740 0.182 0.000 0.287 389 N C 0.728 176.300 175.510 0.103 0.000 1.262 389 N CA -0.616 52.469 53.050 0.059 0.000 0.980 389 N CB 0.336 38.713 38.487 -0.182 0.000 1.163 389 N HN 0.661 nan 8.380 nan 0.000 0.592 390 R N -0.799 119.739 120.500 0.064 0.000 2.105 390 R HA -0.107 4.343 4.340 0.182 0.000 0.239 390 R C 0.875 177.165 176.300 -0.017 0.000 1.135 390 R CA 1.439 57.563 56.100 0.039 0.000 0.967 390 R CB -0.208 30.111 30.300 0.031 0.000 0.861 390 R HN 0.628 nan 8.270 nan 0.000 0.442 391 E N -1.159 119.036 120.200 -0.008 0.000 2.472 391 E HA 0.010 4.470 4.350 0.182 0.000 0.200 391 E C 0.952 177.552 176.600 -0.000 0.000 1.046 391 E CA 0.858 57.255 56.400 -0.006 0.000 0.871 391 E CB 0.219 29.922 29.700 0.005 0.000 0.806 391 E HN 0.517 nan 8.360 nan 0.000 0.533 392 G N 0.342 109.144 108.800 0.004 0.000 2.132 392 G HA2 -0.294 3.775 3.960 0.182 0.000 0.234 392 G HA3 -0.294 3.775 3.960 0.182 0.000 0.234 392 G C 0.023 174.948 174.900 0.040 0.000 0.989 392 G CA 0.178 45.273 45.100 -0.007 0.000 0.676 392 G HN 0.171 nan 8.290 nan 0.000 0.522 393 K N -0.135 120.322 120.400 0.095 0.000 2.267 393 K HA 0.552 4.982 4.320 0.182 0.000 0.246 393 K C 0.576 177.302 176.600 0.212 0.000 0.954 393 K CA -0.996 55.375 56.287 0.141 0.000 0.824 393 K CB 1.778 34.370 32.500 0.153 0.000 1.167 393 K HN 0.173 nan 8.250 nan 0.000 0.431 394 R N 0.877 121.474 120.500 0.163 0.000 2.679 394 R HA 0.152 4.601 4.340 0.182 0.000 0.269 394 R C 0.444 176.724 176.300 -0.033 0.000 1.076 394 R CA 0.269 56.361 56.100 -0.013 0.000 1.160 394 R CB 0.212 30.517 30.300 0.009 0.000 1.054 394 R HN 0.687 nan 8.270 nan 0.000 0.507 395 F N -1.841 117.747 119.950 -0.603 0.000 3.031 395 F HA 0.403 5.028 4.527 0.164 0.000 0.365 395 F C -0.686 174.478 175.800 -1.059 0.000 1.128 395 F CA -0.609 56.986 58.000 -0.676 0.000 1.068 395 F CB 0.515 39.384 39.000 -0.218 0.000 1.280 395 F HN 0.222 nan 8.300 nan 0.000 0.529 396 V N 1.381 120.288 119.914 -1.679 0.000 3.204 396 V HA 0.432 4.661 4.120 0.182 0.000 0.298 396 V C -1.476 174.225 176.094 -0.655 0.000 1.328 396 V CA -0.908 60.833 62.300 -0.933 0.000 1.035 396 V CB 2.015 33.487 31.823 -0.585 0.000 1.095 396 V HN 0.266 nan 8.190 nan 0.000 0.442 397 N N 2.731 121.290 118.700 -0.234 0.000 2.416 397 N HA 0.166 5.016 4.740 0.182 0.000 0.265 397 N C 0.583 175.997 175.510 -0.160 0.000 1.195 397 N CA 0.403 53.406 53.050 -0.078 0.000 0.943 397 N CB 1.393 39.898 38.487 0.031 0.000 1.115 397 N HN 0.690 nan 8.380 nan 0.000 0.481 398 E N 2.586 122.675 120.200 -0.184 0.000 2.418 398 E HA -0.046 4.414 4.350 0.182 0.000 0.197 398 E C 0.850 177.381 176.600 -0.116 0.000 1.026 398 E CA 0.767 57.053 56.400 -0.191 0.000 0.862 398 E CB -0.197 29.381 29.700 -0.204 0.000 0.799 398 E HN 0.832 nan 8.360 nan 0.000 0.518 399 I N -2.604 117.922 120.570 -0.073 0.000 3.856 399 I HA 0.284 4.563 4.170 0.182 0.000 0.333 399 I C 0.653 176.739 176.117 -0.051 0.000 1.525 399 I CA -0.389 60.878 61.300 -0.055 0.000 1.173 399 I CB 0.346 38.329 38.000 -0.028 0.000 1.175 399 I HN -0.200 nan 8.210 nan 0.000 0.424 400 T N 1.647 116.163 114.554 -0.062 0.000 2.793 400 T HA 0.286 4.745 4.350 0.182 0.000 0.299 400 T C 0.833 175.493 174.700 -0.067 0.000 1.038 400 T CA 0.366 62.436 62.100 -0.050 0.000 0.948 400 T CB 0.836 69.681 68.868 -0.039 0.000 1.231 400 T HN 0.567 nan 8.240 nan 0.000 0.538 401 T N -0.104 114.413 114.554 -0.060 0.000 2.828 401 T HA 0.517 4.976 4.350 0.182 0.000 0.290 401 T C 1.579 176.225 174.700 -0.091 0.000 1.019 401 T CA -0.304 61.750 62.100 -0.076 0.000 1.031 401 T CB 0.437 69.267 68.868 -0.064 0.000 1.001 401 T HN 0.669 nan 8.240 nan 0.000 0.531 402 A N 1.487 124.237 122.820 -0.116 0.000 1.902 402 A HA -0.132 4.297 4.320 0.182 0.000 0.217 402 A C 2.029 179.568 177.584 -0.077 0.000 1.181 402 A CA 1.878 53.831 52.037 -0.141 0.000 0.623 402 A CB -1.132 17.761 19.000 -0.177 0.000 0.818 402 A HN 1.002 nan 8.150 nan 0.000 0.443 403 D N 0.307 120.678 120.400 -0.049 0.000 2.104 403 D HA -0.210 4.540 4.640 0.182 0.000 0.194 403 D C 1.643 177.939 176.300 -0.007 0.000 0.994 403 D CA 1.877 55.867 54.000 -0.017 0.000 0.830 403 D CB -0.658 40.136 40.800 -0.011 0.000 0.959 403 D HN 0.509 nan 8.370 nan 0.000 0.452 404 K N 0.263 120.655 120.400 -0.015 0.000 2.155 404 K HA 0.148 4.577 4.320 0.182 0.000 0.203 404 K C 2.272 178.874 176.600 0.003 0.000 1.052 404 K CA 0.996 57.283 56.287 0.000 0.000 0.948 404 K CB -0.087 32.410 32.500 -0.005 0.000 0.728 404 K HN 0.211 nan 8.250 nan 0.000 0.448 405 A N 0.905 123.711 122.820 -0.024 0.000 1.929 405 A HA -0.096 4.333 4.320 0.182 0.000 0.216 405 A C 2.194 179.794 177.584 0.028 0.000 1.176 405 A CA 1.483 53.506 52.037 -0.024 0.000 0.628 405 A CB -0.392 18.559 19.000 -0.081 0.000 0.816 405 A HN 0.120 nan 8.150 nan 0.000 0.444 406 S N -0.107 115.604 115.700 0.019 0.000 2.348 406 S HA -0.048 4.532 4.470 0.182 0.000 0.221 406 S C 2.355 177.001 174.600 0.077 0.000 1.033 406 S CA 1.245 59.479 58.200 0.057 0.000 1.010 406 S CB -0.474 62.761 63.200 0.060 0.000 0.891 406 S HN 0.782 nan 8.310 nan 0.000 0.442 407 A N 1.486 124.343 122.820 0.062 0.000 1.902 407 A HA 0.063 4.492 4.320 0.182 0.000 0.217 407 A C 2.334 179.959 177.584 0.069 0.000 1.181 407 A CA 1.807 53.882 52.037 0.062 0.000 0.623 407 A CB -1.076 17.953 19.000 0.048 0.000 0.818 407 A HN 0.521 nan 8.150 nan 0.000 0.443 408 A N -0.233 122.647 122.820 0.101 0.000 1.902 408 A HA -0.057 4.372 4.320 0.182 0.000 0.217 408 A C 2.127 179.805 177.584 0.157 0.000 1.181 408 A CA 1.504 53.645 52.037 0.174 0.000 0.623 408 A CB -0.546 18.607 19.000 0.255 0.000 0.818 408 A HN 0.497 nan 8.150 nan 0.000 0.443 409 I N -0.435 120.241 120.570 0.176 0.000 2.252 409 I HA -0.209 4.071 4.170 0.182 0.000 0.245 409 I C 2.138 178.204 176.117 -0.085 0.000 1.102 409 I CA 0.936 62.256 61.300 0.034 0.000 1.385 409 I CB -0.232 37.825 38.000 0.096 0.000 1.064 409 I HN 0.268 nan 8.210 nan 0.000 0.414 410 L N 0.486 121.703 121.223 -0.010 0.000 2.275 410 L HA -0.122 4.327 4.340 0.182 0.000 0.215 410 L C 2.367 179.207 176.870 -0.049 0.000 1.119 410 L CA 0.759 55.588 54.840 -0.018 0.000 0.790 410 L CB -0.493 41.602 42.059 0.061 0.000 0.919 410 L HN 0.213 nan 8.230 nan 0.000 0.443 411 A N -1.487 121.296 122.820 -0.062 0.000 2.251 411 A HA 0.067 4.496 4.320 0.182 0.000 0.209 411 A C 0.849 178.343 177.584 -0.150 0.000 1.187 411 A CA 0.005 51.999 52.037 -0.072 0.000 0.823 411 A CB -0.090 18.893 19.000 -0.029 0.000 0.846 411 A HN 0.212 nan 8.150 nan 0.000 0.486 412 Q N 0.155 119.805 119.800 -0.251 0.000 2.256 412 Q HA 0.267 4.716 4.340 0.182 0.000 0.232 412 Q C -0.248 175.637 176.000 -0.192 0.000 0.965 412 Q CA -0.049 55.557 55.803 -0.329 0.000 0.908 412 Q CB 0.039 28.404 28.738 -0.621 0.000 1.209 412 Q HN 0.241 nan 8.270 nan 0.000 0.489 413 T N 1.009 115.470 114.554 -0.155 0.000 2.871 413 T HA 0.286 4.746 4.350 0.182 0.000 0.296 413 T C 1.110 175.758 174.700 -0.087 0.000 0.998 413 T CA 1.026 63.070 62.100 -0.094 0.000 1.162 413 T CB -0.048 68.780 68.868 -0.065 0.000 0.947 413 T HN 0.788 nan 8.240 nan 0.000 0.536 414 G N 3.353 112.107 108.800 -0.075 0.000 2.176 414 G HA2 -0.350 3.719 3.960 0.182 0.000 0.253 414 G HA3 -0.350 3.719 3.960 0.182 0.000 0.253 414 G C 0.400 175.238 174.900 -0.104 0.000 0.979 414 G CA 0.111 45.166 45.100 -0.075 0.000 0.641 414 G HN 0.843 nan 8.290 nan 0.000 0.530 415 K N -1.139 119.191 120.400 -0.118 0.000 3.071 415 K HA -0.126 4.303 4.320 0.182 0.000 0.265 415 K C 0.444 176.951 176.600 -0.154 0.000 1.060 415 K CA 1.211 57.420 56.287 -0.130 0.000 0.767 415 K CB -2.039 30.387 32.500 -0.123 0.000 1.241 415 K HN 1.907 nan 8.250 nan 0.000 0.486 416 S N -2.025 113.573 115.700 -0.171 0.000 2.596 416 S HA 0.895 5.474 4.470 0.182 0.000 0.270 416 S C -0.907 173.564 174.600 -0.216 0.000 1.155 416 S CA -0.578 57.502 58.200 -0.200 0.000 0.827 416 S CB 2.544 65.601 63.200 -0.239 0.000 1.130 416 S HN 0.558 nan 8.310 nan 0.000 0.467 417 A N 0.314 123.001 122.820 -0.222 0.000 2.524 417 A HA 0.877 5.306 4.320 0.182 0.000 0.286 417 A C -2.177 175.240 177.584 -0.277 0.000 1.203 417 A CA -0.863 51.121 52.037 -0.087 0.000 0.736 417 A CB 0.835 19.957 19.000 0.204 0.000 1.322 417 A HN 0.874 nan 8.150 nan 0.000 0.424 418 Y N -0.219 120.124 120.300 0.072 0.000 2.361 418 Y HA 0.513 5.184 4.550 0.201 0.000 0.337 418 Y C -0.093 175.832 175.900 0.043 0.000 0.965 418 Y CA -0.344 57.776 58.100 0.034 0.000 1.091 418 Y CB 1.810 40.275 38.460 0.008 0.000 1.182 418 Y HN 0.543 nan 8.280 nan 0.000 0.450 419 L N 5.013 126.325 121.223 0.149 0.000 2.380 419 L HA 0.284 4.733 4.340 0.182 0.000 0.273 419 L C -0.588 176.385 176.870 0.172 0.000 1.138 419 L CA -0.128 54.806 54.840 0.157 0.000 0.832 419 L CB 0.407 42.585 42.059 0.197 0.000 1.124 419 L HN 0.496 nan 8.230 nan 0.000 0.454 420 I N 4.605 125.263 120.570 0.146 0.000 2.447 420 I HA 0.443 4.723 4.170 0.182 0.000 0.287 420 I C -0.353 175.866 176.117 0.170 0.000 1.023 420 I CA -0.270 61.062 61.300 0.052 0.000 1.083 420 I CB 1.320 39.331 38.000 0.019 0.000 1.245 420 I HN 0.452 nan 8.210 nan 0.000 0.434 421 F N 4.181 124.242 119.950 0.184 0.000 2.869 421 F HA 0.750 5.383 4.527 0.176 0.000 0.325 421 F C -0.846 175.140 175.800 0.310 0.000 1.184 421 F CA -1.007 57.106 58.000 0.189 0.000 0.951 421 F CB 0.888 39.949 39.000 0.102 0.000 1.421 421 F HN 0.385 nan 8.300 nan 0.000 0.501 422 D N -1.212 119.472 120.400 0.473 0.000 2.666 422 D HA 0.237 4.986 4.640 0.182 0.000 0.252 422 D C -0.144 176.418 176.300 0.437 0.000 1.143 422 D CA -0.344 53.823 54.000 0.279 0.000 1.096 422 D CB 0.355 41.186 40.800 0.052 0.000 1.260 422 D HN 0.516 nan 8.370 nan 0.000 0.633 423 D N -0.765 119.797 120.400 0.269 0.000 2.269 423 D HA -0.103 4.646 4.640 0.182 0.000 0.208 423 D C 1.945 178.324 176.300 0.131 0.000 0.963 423 D CA 1.260 55.404 54.000 0.239 0.000 0.864 423 D CB 0.107 40.998 40.800 0.152 0.000 0.936 423 D HN 0.449 nan 8.370 nan 0.000 0.505 424 S N -0.050 115.713 115.700 0.104 0.000 2.371 424 S HA -0.094 4.485 4.470 0.182 0.000 0.224 424 S C 2.254 176.893 174.600 0.065 0.000 1.029 424 S CA 0.700 58.943 58.200 0.071 0.000 0.978 424 S CB -0.623 62.615 63.200 0.063 0.000 0.833 424 S HN 0.037 nan 8.310 nan 0.000 0.466 425 V N 2.803 122.781 119.914 0.106 0.000 2.261 425 V HA -0.152 4.077 4.120 0.182 0.000 0.246 425 V C 2.938 178.996 176.094 -0.062 0.000 1.047 425 V CA 2.178 64.496 62.300 0.030 0.000 1.015 425 V CB -0.961 30.898 31.823 0.061 0.000 0.642 425 V HN 0.535 nan 8.190 nan 0.000 0.446 426 R N 0.605 121.093 120.500 -0.020 0.000 2.112 426 R HA -0.311 4.138 4.340 0.182 0.000 0.242 426 R C 2.408 178.662 176.300 -0.077 0.000 1.137 426 R CA 2.647 58.680 56.100 -0.111 0.000 0.944 426 R CB -0.374 29.884 30.300 -0.071 0.000 0.857 426 R HN 0.518 nan 8.270 nan 0.000 0.435 427 K N 0.268 120.658 120.400 -0.018 0.000 2.147 427 K HA -0.095 4.335 4.320 0.182 0.000 0.205 427 K C 1.934 178.519 176.600 -0.025 0.000 1.049 427 K CA 1.772 58.052 56.287 -0.012 0.000 0.936 427 K CB -0.088 32.421 32.500 0.014 0.000 0.722 427 K HN 0.337 nan 8.250 nan 0.000 0.446 428 S N -0.198 115.485 115.700 -0.030 0.000 2.481 428 S HA -0.058 4.521 4.470 0.182 0.000 0.231 428 S C 0.475 175.044 174.600 -0.052 0.000 0.996 428 S CA 0.077 58.258 58.200 -0.033 0.000 0.942 428 S CB -0.010 63.174 63.200 -0.027 0.000 0.768 428 S HN 0.250 nan 8.310 nan 0.000 0.520 429 L N 1.890 123.068 121.223 -0.076 0.000 2.457 429 L HA 0.470 4.919 4.340 0.182 0.000 0.266 429 L C 0.947 177.762 176.870 -0.091 0.000 0.979 429 L CA 0.074 54.864 54.840 -0.083 0.000 0.857 429 L CB 1.473 43.470 42.059 -0.104 0.000 1.213 429 L HN 0.174 nan 8.230 nan 0.000 0.418 430 S N 2.214 117.868 115.700 -0.076 0.000 2.419 430 S HA -0.186 4.393 4.470 0.182 0.000 0.233 430 S C 1.780 176.313 174.600 -0.111 0.000 1.016 430 S CA 1.148 59.300 58.200 -0.079 0.000 0.974 430 S CB -0.271 62.891 63.200 -0.062 0.000 0.786 430 S HN 0.652 nan 8.310 nan 0.000 0.492 431 K N 2.058 122.385 120.400 -0.122 0.000 2.113 431 K HA 0.007 4.437 4.320 0.182 0.000 0.208 431 K C 1.701 178.122 176.600 -0.299 0.000 1.047 431 K CA 1.602 57.769 56.287 -0.201 0.000 0.928 431 K CB -0.925 31.502 32.500 -0.123 0.000 0.716 431 K HN 0.584 nan 8.250 nan 0.000 0.446 432 I N 0.977 121.463 120.570 -0.140 0.000 2.454 432 I HA -0.258 4.021 4.170 0.182 0.000 0.254 432 I C 1.289 177.356 176.117 -0.084 0.000 1.156 432 I CA 1.212 62.490 61.300 -0.037 0.000 1.433 432 I CB -0.388 37.497 38.000 -0.192 0.000 1.082 432 I HN 0.215 nan 8.210 nan 0.000 0.432 433 D N 1.234 121.560 120.400 -0.123 0.000 2.178 433 D HA -0.155 4.595 4.640 0.182 0.000 0.201 433 D C 2.095 178.331 176.300 -0.106 0.000 0.980 433 D CA 1.116 55.067 54.000 -0.082 0.000 0.842 433 D CB -0.093 40.673 40.800 -0.057 0.000 0.948 433 D HN 0.296 nan 8.370 nan 0.000 0.472 434 K N -0.077 120.182 120.400 -0.235 0.000 2.147 434 K HA -0.115 4.314 4.320 0.182 0.000 0.205 434 K C 2.020 178.468 176.600 -0.254 0.000 1.049 434 K CA 0.828 56.949 56.287 -0.277 0.000 0.936 434 K CB -0.254 31.986 32.500 -0.432 0.000 0.722 434 K HN 0.328 nan 8.250 nan 0.000 0.446 435 Y N -0.074 120.223 120.300 -0.005 0.000 2.314 435 Y HA -0.049 4.618 4.550 0.195 0.000 0.293 435 Y C 1.948 177.862 175.900 0.023 0.000 1.129 435 Y CA 0.393 58.504 58.100 0.018 0.000 1.201 435 Y CB -0.125 38.353 38.460 0.030 0.000 0.999 435 Y HN -0.058 nan 8.280 nan 0.000 0.541 436 I N -0.233 120.418 120.570 0.134 0.000 2.252 436 I HA -0.206 4.074 4.170 0.182 0.000 0.245 436 I C 2.663 178.764 176.117 -0.026 0.000 1.102 436 I CA 1.408 62.757 61.300 0.083 0.000 1.385 436 I CB -0.715 37.328 38.000 0.071 0.000 1.064 436 I HN 0.263 nan 8.210 nan 0.000 0.414 437 G N 0.863 109.638 108.800 -0.042 0.000 2.422 437 G HA2 -0.257 3.813 3.960 0.182 0.000 0.218 437 G HA3 -0.257 3.813 3.960 0.182 0.000 0.218 437 G C 1.619 176.472 174.900 -0.078 0.000 1.146 437 G CA 0.446 45.487 45.100 -0.097 0.000 0.769 437 G HN 0.248 nan 8.290 nan 0.000 0.547 438 L N 0.806 122.045 121.223 0.026 0.000 2.275 438 L HA 0.231 4.680 4.340 0.182 0.000 0.215 438 L C 2.085 178.989 176.870 0.057 0.000 1.119 438 L CA 1.725 56.619 54.840 0.089 0.000 0.790 438 L CB -0.230 41.928 42.059 0.165 0.000 0.919 438 L HN 0.501 nan 8.230 nan 0.000 0.443 439 G N -1.700 107.107 108.800 0.012 0.000 2.141 439 G HA2 -0.236 3.834 3.960 0.182 0.000 0.231 439 G HA3 -0.236 3.834 3.960 0.182 0.000 0.231 439 G C 0.735 175.668 174.900 0.055 0.000 0.984 439 G CA 0.573 45.678 45.100 0.008 0.000 0.660 439 G HN 0.845 nan 8.290 nan 0.000 0.525 440 V N -3.092 116.877 119.914 0.092 0.000 3.542 440 V HA 0.786 5.015 4.120 0.182 0.000 0.296 440 V C 1.019 177.183 176.094 0.116 0.000 1.364 440 V CA 1.000 63.355 62.300 0.092 0.000 1.118 440 V CB 0.624 32.500 31.823 0.088 0.000 0.972 440 V HN 1.675 nan 8.190 nan 0.000 0.430 441 A N 2.348 125.259 122.820 0.151 0.000 3.064 441 A HA 0.698 5.127 4.320 0.182 0.000 0.339 441 A C -2.278 175.427 177.584 0.200 0.000 1.078 441 A CA -1.470 50.687 52.037 0.201 0.000 0.869 441 A CB -0.161 19.012 19.000 0.288 0.000 1.067 441 A HN 0.445 nan 8.150 nan 0.000 0.480 442 P HA 0.140 nan 4.420 nan 0.000 0.266 442 P C 0.048 177.359 177.300 0.019 0.000 1.193 442 P CA 0.745 63.882 63.100 0.061 0.000 0.770 442 P CB 1.062 32.784 31.700 0.037 0.000 0.836 443 T N -0.299 114.218 114.554 -0.062 0.000 2.864 443 T HA 0.695 5.155 4.350 0.182 0.000 0.299 443 T C -1.773 172.820 174.700 -0.179 0.000 1.166 443 T CA -0.334 61.616 62.100 -0.250 0.000 1.007 443 T CB 1.292 69.888 68.868 -0.453 0.000 1.219 443 T HN 0.629 nan 8.240 nan 0.000 0.506 444 A N 1.623 124.324 122.820 -0.198 0.000 2.586 444 A HA 0.582 5.012 4.320 0.182 0.000 0.291 444 A C -0.296 177.252 177.584 -0.060 0.000 1.062 444 A CA -0.120 51.857 52.037 -0.099 0.000 0.666 444 A CB 0.908 19.868 19.000 -0.066 0.000 1.281 444 A HN 0.843 nan 8.150 nan 0.000 0.421 445 D N 0.053 120.441 120.400 -0.021 0.000 2.349 445 D HA 0.162 4.911 4.640 0.182 0.000 0.224 445 D C 0.672 177.060 176.300 0.147 0.000 1.029 445 D CA 1.075 55.089 54.000 0.023 0.000 0.879 445 D CB 0.005 40.803 40.800 -0.004 0.000 0.906 445 D HN 0.787 nan 8.370 nan 0.000 0.528 446 S N -1.332 114.429 115.700 0.102 0.000 2.595 446 S HA 0.457 5.036 4.470 0.182 0.000 0.281 446 S C 0.620 175.153 174.600 -0.112 0.000 1.117 446 S CA -0.946 57.284 58.200 0.050 0.000 0.873 446 S CB 1.284 64.481 63.200 -0.004 0.000 1.108 446 S HN -0.001 nan 8.310 nan 0.000 0.477 447 L N 1.564 122.573 121.223 -0.356 0.000 2.156 447 L HA 0.009 4.458 4.340 0.182 0.000 0.208 447 L C 2.463 179.207 176.870 -0.211 0.000 1.095 447 L CA 0.669 55.280 54.840 -0.383 0.000 0.770 447 L CB -0.526 41.206 42.059 -0.544 0.000 0.914 447 L HN 0.670 nan 8.230 nan 0.000 0.439 448 V N 0.123 119.943 119.914 -0.155 0.000 2.332 448 V HA -0.318 3.912 4.120 0.182 0.000 0.248 448 V C 2.501 178.537 176.094 -0.096 0.000 1.055 448 V CA 1.842 64.076 62.300 -0.109 0.000 1.038 448 V CB -0.437 31.339 31.823 -0.078 0.000 0.651 448 V HN 0.431 nan 8.190 nan 0.000 0.450 449 K N -0.506 119.844 120.400 -0.082 0.000 2.026 449 K HA -0.121 4.308 4.320 0.182 0.000 0.208 449 K C 2.199 178.748 176.600 -0.085 0.000 1.048 449 K CA 1.342 57.589 56.287 -0.068 0.000 0.929 449 K CB -0.342 32.128 32.500 -0.049 0.000 0.713 449 K HN 0.310 nan 8.250 nan 0.000 0.439 450 L N 0.603 121.765 121.223 -0.102 0.000 2.012 450 L HA -0.182 4.267 4.340 0.182 0.000 0.210 450 L C 2.322 179.101 176.870 -0.150 0.000 1.073 450 L CA 1.920 56.688 54.840 -0.120 0.000 0.748 450 L CB -0.830 41.148 42.059 -0.134 0.000 0.891 450 L HN 0.377 nan 8.230 nan 0.000 0.431 451 G N -0.427 108.273 108.800 -0.166 0.000 2.408 451 G HA2 -0.331 3.738 3.960 0.182 0.000 0.217 451 G HA3 -0.331 3.738 3.960 0.182 0.000 0.217 451 G C 1.613 176.422 174.900 -0.153 0.000 1.150 451 G CA 0.942 45.928 45.100 -0.191 0.000 0.776 451 G HN 0.332 nan 8.290 nan 0.000 0.542 452 K N -0.034 120.299 120.400 -0.111 0.000 2.148 452 K HA 0.102 4.531 4.320 0.182 0.000 0.204 452 K C 2.442 178.997 176.600 -0.076 0.000 1.050 452 K CA 0.942 57.179 56.287 -0.083 0.000 0.942 452 K CB -0.275 32.186 32.500 -0.064 0.000 0.724 452 K HN 0.316 nan 8.250 nan 0.000 0.446 453 M N 0.394 119.947 119.600 -0.079 0.000 2.117 453 M HA -0.102 4.487 4.480 0.182 0.000 0.262 453 M C 1.329 177.591 176.300 -0.062 0.000 1.065 453 M CA 1.423 56.687 55.300 -0.060 0.000 1.114 453 M CB 0.078 32.645 32.600 -0.055 0.000 1.361 453 M HN 0.074 nan 8.290 nan 0.000 0.408 454 E N -0.750 119.381 120.200 -0.114 0.000 2.476 454 E HA 0.173 4.632 4.350 0.182 0.000 0.199 454 E C 1.045 177.559 176.600 -0.144 0.000 1.021 454 E CA 0.653 56.978 56.400 -0.126 0.000 0.907 454 E CB 0.700 30.244 29.700 -0.259 0.000 0.974 454 E HN 0.570 nan 8.360 nan 0.000 0.489 455 G N 1.929 110.642 108.800 -0.145 0.000 2.140 455 G HA2 -0.240 3.829 3.960 0.182 0.000 0.211 455 G HA3 -0.240 3.829 3.960 0.182 0.000 0.211 455 G C 0.091 174.899 174.900 -0.154 0.000 1.013 455 G CA -0.031 45.006 45.100 -0.104 0.000 0.705 455 G HN 0.194 nan 8.290 nan 0.000 0.508 456 I N 0.969 121.397 120.570 -0.237 0.000 2.377 456 I HA 0.252 4.531 4.170 0.182 0.000 0.293 456 I C 0.258 176.285 176.117 -0.152 0.000 0.987 456 I CA -0.958 60.197 61.300 -0.241 0.000 1.185 456 I CB 1.510 39.282 38.000 -0.380 0.000 1.341 456 I HN 0.146 nan 8.210 nan 0.000 0.455 457 D N 5.296 125.635 120.400 -0.101 0.000 2.451 457 D HA -0.040 4.710 4.640 0.182 0.000 0.254 457 D C 1.167 177.413 176.300 -0.091 0.000 1.204 457 D CA 0.406 54.359 54.000 -0.077 0.000 0.896 457 D CB 1.561 42.330 40.800 -0.051 0.000 1.136 457 D HN 0.790 nan 8.370 nan 0.000 0.499 458 G N 4.600 113.345 108.800 -0.093 0.000 2.418 458 G HA2 -0.310 3.759 3.960 0.182 0.000 0.217 458 G HA3 -0.310 3.759 3.960 0.182 0.000 0.217 458 G C 1.508 176.354 174.900 -0.091 0.000 1.158 458 G CA 1.219 46.257 45.100 -0.104 0.000 0.771 458 G HN 0.673 nan 8.290 nan 0.000 0.545 459 K N 0.584 120.945 120.400 -0.066 0.000 2.097 459 K HA 0.319 4.749 4.320 0.182 0.000 0.205 459 K C 2.626 179.199 176.600 -0.045 0.000 1.050 459 K CA 1.257 57.513 56.287 -0.052 0.000 0.938 459 K CB -0.391 32.086 32.500 -0.038 0.000 0.718 459 K HN 0.181 nan 8.250 nan 0.000 0.442 460 A N 1.878 124.674 122.820 -0.040 0.000 1.873 460 A HA -0.090 4.339 4.320 0.182 0.000 0.215 460 A C 2.224 179.790 177.584 -0.030 0.000 1.186 460 A CA 1.251 53.274 52.037 -0.023 0.000 0.616 460 A CB -0.654 18.336 19.000 -0.017 0.000 0.823 460 A HN 0.311 nan 8.150 nan 0.000 0.442 461 L N 0.032 121.219 121.223 -0.060 0.000 2.012 461 L HA -0.159 4.290 4.340 0.182 0.000 0.210 461 L C 2.481 179.294 176.870 -0.095 0.000 1.073 461 L CA 2.874 57.665 54.840 -0.082 0.000 0.748 461 L CB -0.997 40.983 42.059 -0.132 0.000 0.891 461 L HN 0.400 nan 8.230 nan 0.000 0.431 462 T N -0.839 113.649 114.554 -0.110 0.000 2.746 462 T HA -0.161 4.299 4.350 0.182 0.000 0.267 462 T C 1.803 176.470 174.700 -0.055 0.000 1.039 462 T CA 1.431 63.462 62.100 -0.116 0.000 1.142 462 T CB -0.246 68.560 68.868 -0.103 0.000 0.866 462 T HN 0.333 nan 8.240 nan 0.000 0.444 463 E N 0.826 121.009 120.200 -0.028 0.000 2.072 463 E HA -0.076 4.383 4.350 0.182 0.000 0.191 463 E C 2.562 179.178 176.600 0.027 0.000 0.985 463 E CA 1.076 57.477 56.400 0.001 0.000 0.801 463 E CB -0.582 29.122 29.700 0.006 0.000 0.750 463 E HN 0.422 nan 8.360 nan 0.000 0.452 464 T N 1.088 115.660 114.554 0.030 0.000 2.665 464 T HA -0.144 4.316 4.350 0.182 0.000 0.268 464 T C 2.074 176.836 174.700 0.104 0.000 1.035 464 T CA 1.556 63.699 62.100 0.071 0.000 1.151 464 T CB -0.295 68.606 68.868 0.056 0.000 0.862 464 T HN -0.013 nan 8.240 nan 0.000 0.438 465 V N 1.503 121.453 119.914 0.060 0.000 2.343 465 V HA -0.148 4.081 4.120 0.182 0.000 0.247 465 V C 2.843 179.023 176.094 0.144 0.000 1.051 465 V CA 1.620 63.989 62.300 0.116 0.000 1.036 465 V CB -1.167 30.671 31.823 0.026 0.000 0.654 465 V HN 0.539 nan 8.190 nan 0.000 0.451 466 A N 0.483 123.349 122.820 0.077 0.000 1.933 466 A HA -0.258 4.171 4.320 0.182 0.000 0.218 466 A C 2.316 179.937 177.584 0.062 0.000 1.175 466 A CA 2.165 54.239 52.037 0.062 0.000 0.628 466 A CB -0.488 18.531 19.000 0.032 0.000 0.814 466 A HN 0.526 nan 8.150 nan 0.000 0.444 467 R N -1.672 118.876 120.500 0.079 0.000 2.066 467 R HA -0.148 4.301 4.340 0.182 0.000 0.232 467 R C 1.992 178.339 176.300 0.077 0.000 1.131 467 R CA 1.913 58.056 56.100 0.071 0.000 0.955 467 R CB -0.893 29.460 30.300 0.089 0.000 0.851 467 R HN 0.531 nan 8.270 nan 0.000 0.432 468 Y N 1.453 121.780 120.300 0.045 0.000 2.128 468 Y HA -0.225 4.438 4.550 0.188 0.000 0.284 468 Y C 1.624 177.553 175.900 0.049 0.000 1.154 468 Y CA 2.254 60.387 58.100 0.054 0.000 1.149 468 Y CB -0.387 38.110 38.460 0.062 0.000 0.976 468 Y HN 0.205 nan 8.280 nan 0.000 0.505 469 N N -0.302 118.373 118.700 -0.041 0.000 2.149 469 N HA -0.181 4.668 4.740 0.182 0.000 0.188 469 N C 2.068 177.506 175.510 -0.119 0.000 1.019 469 N CA 1.500 54.501 53.050 -0.081 0.000 0.857 469 N CB -0.639 37.878 38.487 0.051 0.000 0.997 469 N HN 0.311 nan 8.380 nan 0.000 0.426 470 S N 0.881 116.536 115.700 -0.076 0.000 2.359 470 S HA 0.025 4.604 4.470 0.182 0.000 0.224 470 S C 2.045 176.582 174.600 -0.104 0.000 1.035 470 S CA 0.635 58.796 58.200 -0.065 0.000 1.018 470 S CB -0.179 63.000 63.200 -0.036 0.000 0.876 470 S HN 0.253 nan 8.310 nan 0.000 0.448 471 L N 0.888 122.018 121.223 -0.155 0.000 2.083 471 L HA -0.094 4.355 4.340 0.182 0.000 0.209 471 L C 2.302 179.043 176.870 -0.214 0.000 1.083 471 L CA 0.853 55.591 54.840 -0.170 0.000 0.752 471 L CB -0.685 41.264 42.059 -0.183 0.000 0.899 471 L HN 0.213 nan 8.230 nan 0.000 0.433 472 V N -0.942 118.766 119.914 -0.343 0.000 2.295 472 V HA -0.320 3.910 4.120 0.182 0.000 0.246 472 V C 2.702 178.721 176.094 -0.125 0.000 1.049 472 V CA 2.069 64.216 62.300 -0.255 0.000 1.024 472 V CB -0.499 31.161 31.823 -0.272 0.000 0.648 472 V HN 0.474 nan 8.190 nan 0.000 0.447 473 S N 0.796 116.435 115.700 -0.102 0.000 2.353 473 S HA -0.224 4.356 4.470 0.182 0.000 0.222 473 S C 2.271 176.842 174.600 -0.049 0.000 1.035 473 S CA 2.309 60.475 58.200 -0.056 0.000 1.025 473 S CB -0.464 62.711 63.200 -0.042 0.000 0.902 473 S HN 0.819 nan 8.310 nan 0.000 0.440 474 S N -0.137 115.530 115.700 -0.056 0.000 2.423 474 S HA 0.212 4.791 4.470 0.182 0.000 0.231 474 S C 1.766 176.342 174.600 -0.041 0.000 1.014 474 S CA 1.245 59.419 58.200 -0.042 0.000 0.965 474 S CB -0.825 62.350 63.200 -0.042 0.000 0.785 474 S HN 1.472 nan 8.310 nan 0.000 0.495 475 G N -0.346 108.423 108.800 -0.052 0.000 2.176 475 G HA2 0.116 4.185 3.960 0.182 0.000 0.232 475 G HA3 0.116 4.185 3.960 0.182 0.000 0.232 475 G C 0.019 174.899 174.900 -0.035 0.000 0.986 475 G CA 0.276 45.353 45.100 -0.040 0.000 0.643 475 G HN 1.227 nan 8.290 nan 0.000 0.522 476 K N 0.111 120.486 120.400 -0.041 0.000 2.513 476 K HA 0.681 5.110 4.320 0.182 0.000 0.251 476 K C -0.949 175.631 176.600 -0.033 0.000 0.939 476 K CA -0.059 56.211 56.287 -0.028 0.000 0.793 476 K CB 1.614 34.101 32.500 -0.022 0.000 1.241 476 K HN 0.441 nan 8.250 nan 0.000 0.431 477 D N 2.312 122.707 120.400 -0.008 0.000 2.468 477 D HA 0.098 4.847 4.640 0.182 0.000 0.218 477 D C 1.194 177.492 176.300 -0.003 0.000 1.155 477 D CA 0.441 54.451 54.000 0.016 0.000 0.924 477 D CB 0.907 41.762 40.800 0.091 0.000 1.029 477 D HN 0.559 nan 8.370 nan 0.000 0.515 478 T N -0.190 114.344 114.554 -0.033 0.000 3.113 478 T HA -0.029 4.430 4.350 0.182 0.000 0.256 478 T C 1.031 175.657 174.700 -0.125 0.000 1.131 478 T CA 0.244 62.308 62.100 -0.061 0.000 1.074 478 T CB 0.255 69.090 68.868 -0.054 0.000 0.944 478 T HN 0.110 nan 8.240 nan 0.000 0.516 479 D N 0.832 121.140 120.400 -0.153 0.000 2.144 479 D HA 0.140 4.889 4.640 0.182 0.000 0.207 479 D C 0.873 176.714 176.300 -0.766 0.000 0.970 479 D CA 0.948 54.704 54.000 -0.407 0.000 0.853 479 D CB -0.066 40.562 40.800 -0.287 0.000 1.007 479 D HN 0.527 nan 8.370 nan 0.000 0.469 480 F N -0.145 119.822 119.950 0.029 0.000 2.746 480 F HA 0.168 4.810 4.527 0.193 0.000 0.320 480 F C 0.622 176.428 175.800 0.010 0.000 1.097 480 F CA -0.243 57.765 58.000 0.013 0.000 1.195 480 F CB 0.806 39.801 39.000 -0.009 0.000 1.056 480 F HN -0.232 nan 8.300 nan 0.000 0.562 481 E N 2.331 122.591 120.200 0.100 0.000 2.637 481 E HA -0.286 4.174 4.350 0.182 0.000 0.265 481 E C 0.254 176.904 176.600 0.084 0.000 1.073 481 E CA 0.034 56.476 56.400 0.069 0.000 0.778 481 E CB -0.714 29.012 29.700 0.043 0.000 1.362 481 E HN 0.572 nan 8.360 nan 0.000 0.413 482 R N 1.201 121.772 120.500 0.119 0.000 2.421 482 R HA 0.112 4.561 4.340 0.182 0.000 0.305 482 R C -1.448 174.893 176.300 0.067 0.000 1.039 482 R CA -0.225 55.932 56.100 0.094 0.000 1.003 482 R CB 0.658 31.037 30.300 0.131 0.000 0.959 482 R HN -0.051 nan 8.270 nan 0.000 0.427 483 P HA -0.049 nan 4.420 nan 0.000 0.240 483 P C -0.679 176.636 177.300 0.025 0.000 1.190 483 P CA 0.645 63.761 63.100 0.027 0.000 0.781 483 P CB 0.209 31.919 31.700 0.016 0.000 0.931 484 N N 0.791 119.512 118.700 0.035 0.000 2.399 484 N HA 0.251 5.100 4.740 0.182 0.000 0.284 484 N C -1.185 174.361 175.510 0.060 0.000 1.025 484 N CA -0.447 52.623 53.050 0.034 0.000 0.885 484 N CB 1.331 39.832 38.487 0.023 0.000 1.339 484 N HN -0.113 nan 8.380 nan 0.000 0.487 485 L N 5.848 127.102 121.223 0.052 0.000 2.502 485 L HA 0.406 4.855 4.340 0.182 0.000 0.247 485 L C -1.370 175.531 176.870 0.052 0.000 1.180 485 L CA -1.241 53.640 54.840 0.069 0.000 0.956 485 L CB 1.496 43.552 42.059 -0.005 0.000 1.282 485 L HN 0.425 nan 8.230 nan 0.000 0.470 486 P HA -0.003 nan 4.420 nan 0.000 0.229 486 P C 0.323 177.658 177.300 0.057 0.000 1.160 486 P CA 0.584 63.714 63.100 0.051 0.000 0.777 486 P CB 0.626 32.352 31.700 0.043 0.000 0.814 487 R N -1.062 119.494 120.500 0.092 0.000 2.604 487 R HA 0.585 5.034 4.340 0.182 0.000 0.261 487 R C -1.236 175.145 176.300 0.135 0.000 1.080 487 R CA -0.636 55.519 56.100 0.092 0.000 0.917 487 R CB 2.108 32.464 30.300 0.094 0.000 1.252 487 R HN -0.068 nan 8.270 nan 0.000 0.456 488 A N 3.496 126.376 122.820 0.101 0.000 2.351 488 A HA 0.432 4.861 4.320 0.182 0.000 0.257 488 A C -0.157 177.537 177.584 0.183 0.000 1.087 488 A CA -0.279 51.834 52.037 0.126 0.000 0.798 488 A CB 0.295 19.341 19.000 0.077 0.000 1.033 488 A HN 0.593 nan 8.150 nan 0.000 0.488 489 L N 2.414 123.788 121.223 0.251 0.000 2.407 489 L HA 0.330 4.780 4.340 0.182 0.000 0.261 489 L C 0.444 177.471 176.870 0.262 0.000 1.108 489 L CA 0.008 55.009 54.840 0.268 0.000 0.995 489 L CB -0.626 41.634 42.059 0.335 0.000 1.349 489 L HN 0.980 nan 8.230 nan 0.000 0.423 490 N N 0.627 119.407 118.700 0.133 0.000 2.453 490 N HA 0.081 4.930 4.740 0.182 0.000 0.267 490 N C -0.527 174.976 175.510 -0.012 0.000 1.482 490 N CA -0.475 52.632 53.050 0.096 0.000 0.841 490 N CB 0.850 39.407 38.487 0.117 0.000 1.408 490 N HN 0.443 nan 8.380 nan 0.000 0.490 491 E N 1.207 121.366 120.200 -0.068 0.000 2.191 491 E HA 0.452 4.911 4.350 0.182 0.000 0.263 491 E C 0.755 177.278 176.600 -0.128 0.000 0.881 491 E CA -0.075 56.290 56.400 -0.059 0.000 0.757 491 E CB 1.427 31.128 29.700 0.001 0.000 1.147 491 E HN 0.371 nan 8.360 nan 0.000 0.414 492 G N 4.470 113.196 108.800 -0.123 0.000 2.566 492 G HA2 -0.320 3.750 3.960 0.182 0.000 0.280 492 G HA3 -0.320 3.750 3.960 0.182 0.000 0.280 492 G C 0.027 174.741 174.900 -0.309 0.000 1.225 492 G CA -0.025 44.994 45.100 -0.136 0.000 0.966 492 G HN 0.641 nan 8.290 nan 0.000 0.560 493 N N -0.409 118.128 118.700 -0.272 0.000 2.408 493 N HA 0.569 5.418 4.740 0.182 0.000 0.260 493 N C -0.540 174.594 175.510 -0.627 0.000 1.242 493 N CA 0.139 52.937 53.050 -0.421 0.000 0.959 493 N CB 0.362 38.609 38.487 -0.400 0.000 1.201 493 N HN 0.435 nan 8.380 nan 0.000 0.511 494 Y N -0.256 119.822 120.300 -0.370 0.000 2.487 494 Y HA 0.434 5.092 4.550 0.180 0.000 0.337 494 Y C -0.485 175.057 175.900 -0.597 0.000 1.076 494 Y CA -0.537 57.375 58.100 -0.313 0.000 1.115 494 Y CB 1.097 39.445 38.460 -0.187 0.000 1.235 494 Y HN 0.361 nan 8.280 nan 0.000 0.468 495 Y N 0.138 120.262 120.300 -0.294 0.000 2.545 495 Y HA 0.796 5.455 4.550 0.182 0.000 0.348 495 Y C -0.466 175.136 175.900 -0.497 0.000 1.002 495 Y CA -1.422 56.397 58.100 -0.469 0.000 1.039 495 Y CB 2.167 40.119 38.460 -0.847 0.000 1.271 495 Y HN 0.614 nan 8.280 nan 0.000 0.467 496 A N 2.567 125.327 122.820 -0.100 0.000 2.422 496 A HA 0.843 5.272 4.320 0.182 0.000 0.302 496 A C -1.502 176.152 177.584 0.117 0.000 1.041 496 A CA -0.601 51.440 52.037 0.007 0.000 0.708 496 A CB 0.831 19.858 19.000 0.045 0.000 1.257 496 A HN 0.696 nan 8.150 nan 0.000 0.414 497 I N 1.755 122.421 120.570 0.160 0.000 2.410 497 I HA 0.264 4.544 4.170 0.182 0.000 0.286 497 I C 0.141 176.263 176.117 0.008 0.000 1.009 497 I CA -0.317 61.044 61.300 0.102 0.000 1.111 497 I CB 1.893 39.932 38.000 0.066 0.000 1.262 497 I HN 0.822 nan 8.210 nan 0.000 0.443 498 E N 6.537 126.683 120.200 -0.090 0.000 2.324 498 E HA 0.338 4.798 4.350 0.182 0.000 0.271 498 E C -1.016 175.397 176.600 -0.311 0.000 1.028 498 E CA -0.321 55.802 56.400 -0.462 0.000 0.890 498 E CB 1.014 30.456 29.700 -0.430 0.000 1.004 498 E HN 0.477 nan 8.360 nan 0.000 0.431 499 V N 1.154 120.875 119.914 -0.323 0.000 2.876 499 V HA 0.796 5.025 4.120 0.182 0.000 0.312 499 V C -0.443 175.552 176.094 -0.166 0.000 1.085 499 V CA -0.635 61.552 62.300 -0.189 0.000 0.945 499 V CB 2.006 33.762 31.823 -0.112 0.000 1.017 499 V HN 0.611 nan 8.190 nan 0.000 0.428 500 T N 3.477 117.957 114.554 -0.123 0.000 2.889 500 T HA 0.653 5.112 4.350 0.182 0.000 0.315 500 T C -3.161 171.508 174.700 -0.051 0.000 1.291 500 T CA -1.236 60.798 62.100 -0.110 0.000 1.028 500 T CB 2.488 71.251 68.868 -0.174 0.000 1.235 500 T HN 0.740 nan 8.240 nan 0.000 0.491 501 P HA 0.430 nan 4.420 nan 0.000 0.268 501 P C -0.604 176.803 177.300 0.179 0.000 1.205 501 P CA 0.039 63.220 63.100 0.135 0.000 0.771 501 P CB 0.585 32.438 31.700 0.256 0.000 0.858 502 G N 1.330 110.257 108.800 0.212 0.000 2.533 502 G HA2 0.503 4.572 3.960 0.182 0.000 0.304 502 G HA3 0.503 4.572 3.960 0.182 0.000 0.304 502 G C -1.005 174.042 174.900 0.245 0.000 1.263 502 G CA -0.677 44.562 45.100 0.232 0.000 0.964 502 G HN 0.305 nan 8.290 nan 0.000 0.479 503 V N 0.709 120.751 119.914 0.213 0.000 2.637 503 V HA 0.210 4.439 4.120 0.182 0.000 0.296 503 V C 0.836 177.031 176.094 0.169 0.000 1.046 503 V CA 0.458 62.832 62.300 0.123 0.000 1.066 503 V CB 1.097 32.949 31.823 0.049 0.000 0.968 503 V HN 0.997 nan 8.190 nan 0.000 0.483 504 H N 2.371 121.459 119.070 0.030 0.000 2.916 504 H HA 0.312 5.022 4.556 0.256 0.000 0.229 504 H C 0.117 175.477 175.328 0.054 0.000 0.917 504 H CA 0.570 56.654 56.048 0.060 0.000 1.048 504 H CB 0.567 30.416 29.762 0.144 0.000 1.417 504 H HN 0.787 nan 8.280 nan 0.000 0.445 505 H N -0.215 118.771 119.070 -0.139 0.000 2.954 505 H HA 0.442 5.101 4.556 0.171 0.000 0.361 505 H C -1.230 173.955 175.328 -0.238 0.000 1.122 505 H CA -0.267 55.631 56.048 -0.250 0.000 1.217 505 H CB 1.370 30.992 29.762 -0.233 0.000 1.776 505 H HN 0.220 nan 8.280 nan 0.000 0.533 506 T N 3.365 117.577 114.554 -0.569 0.000 2.753 506 T HA 0.200 4.659 4.350 0.182 0.000 0.297 506 T C 0.869 175.504 174.700 -0.108 0.000 0.981 506 T CA -0.867 60.953 62.100 -0.466 0.000 0.956 506 T CB 0.854 69.059 68.868 -1.105 0.000 0.936 506 T HN 0.514 nan 8.240 nan 0.000 0.463 507 M N 2.652 122.343 119.600 0.151 0.000 2.492 507 M HA 0.237 4.827 4.480 0.182 0.000 0.262 507 M C 1.562 177.981 176.300 0.199 0.000 1.090 507 M CA 0.387 55.846 55.300 0.266 0.000 1.110 507 M CB -0.306 32.434 32.600 0.233 0.000 1.407 507 M HN 0.862 nan 8.290 nan 0.000 0.470 508 G N -0.933 107.981 108.800 0.190 0.000 2.580 508 G HA2 0.588 4.657 3.960 0.182 0.000 0.278 508 G HA3 0.588 4.657 3.960 0.182 0.000 0.278 508 G C 0.055 175.056 174.900 0.167 0.000 1.212 508 G CA -0.020 45.195 45.100 0.191 0.000 0.939 508 G HN 0.522 nan 8.290 nan 0.000 0.513 509 G N -2.344 106.527 108.800 0.120 0.000 2.352 509 G HA2 0.408 4.478 3.960 0.182 0.000 0.283 509 G HA3 0.408 4.478 3.960 0.182 0.000 0.283 509 G C -0.877 174.039 174.900 0.026 0.000 1.308 509 G CA -0.179 44.972 45.100 0.084 0.000 0.892 509 G HN 1.149 nan 8.290 nan 0.000 0.504 510 V N 0.978 120.894 119.914 0.004 0.000 2.763 510 V HA 0.346 4.575 4.120 0.182 0.000 0.306 510 V C 1.157 177.231 176.094 -0.033 0.000 1.059 510 V CA 0.414 62.703 62.300 -0.018 0.000 1.138 510 V CB 1.250 33.059 31.823 -0.023 0.000 0.940 510 V HN 0.792 nan 8.190 nan 0.000 0.489 511 M N 6.668 126.247 119.600 -0.034 0.000 2.146 511 M HA 0.525 5.115 4.480 0.182 0.000 0.352 511 M C -0.498 175.772 176.300 -0.050 0.000 1.343 511 M CA 0.077 55.354 55.300 -0.039 0.000 1.115 511 M CB 0.134 32.717 32.600 -0.029 0.000 1.657 511 M HN 0.734 nan 8.290 nan 0.000 0.471 512 I N 1.398 121.933 120.570 -0.058 0.000 3.002 512 I HA 0.728 5.007 4.170 0.182 0.000 0.310 512 I C -1.037 175.067 176.117 -0.022 0.000 1.087 512 I CA -1.078 60.194 61.300 -0.047 0.000 1.017 512 I CB 1.929 39.903 38.000 -0.043 0.000 1.226 512 I HN 0.593 nan 8.210 nan 0.000 0.443 513 D N 0.337 120.742 120.400 0.009 0.000 2.549 513 D HA 0.223 4.972 4.640 0.182 0.000 0.270 513 D C 1.007 177.365 176.300 0.098 0.000 1.181 513 D CA -0.091 53.931 54.000 0.036 0.000 1.070 513 D CB 0.515 41.329 40.800 0.024 0.000 1.154 513 D HN 0.760 nan 8.370 nan 0.000 0.602 514 T N -3.351 111.266 114.554 0.106 0.000 3.155 514 T HA -0.040 4.419 4.350 0.182 0.000 0.264 514 T C 0.847 175.617 174.700 0.116 0.000 1.160 514 T CA 0.487 62.669 62.100 0.136 0.000 1.075 514 T CB -0.334 68.584 68.868 0.085 0.000 0.921 514 T HN 0.403 nan 8.240 nan 0.000 0.533 515 K N 0.882 121.357 120.400 0.124 0.000 2.399 515 K HA 0.609 5.039 4.320 0.182 0.000 0.204 515 K C 1.095 177.836 176.600 0.234 0.000 1.023 515 K CA 0.224 56.599 56.287 0.146 0.000 1.127 515 K CB 0.434 33.024 32.500 0.150 0.000 0.856 515 K HN 0.350 nan 8.250 nan 0.000 0.514 516 A N 1.623 124.584 122.820 0.235 0.000 2.887 516 A HA -0.226 4.203 4.320 0.182 0.000 0.257 516 A C -0.230 177.465 177.584 0.185 0.000 1.372 516 A CA 1.014 53.209 52.037 0.263 0.000 0.879 516 A CB -1.982 17.225 19.000 0.344 0.000 1.082 516 A HN 0.538 nan 8.150 nan 0.000 0.703 517 E N -0.205 120.004 120.200 0.016 0.000 2.338 517 E HA 0.410 4.869 4.350 0.182 0.000 0.272 517 E C 0.125 176.613 176.600 -0.187 0.000 1.029 517 E CA -0.423 55.800 56.400 -0.295 0.000 0.872 517 E CB 1.305 30.852 29.700 -0.255 0.000 1.015 517 E HN 0.311 nan 8.360 nan 0.000 0.417 518 V N 4.787 124.562 119.914 -0.231 0.000 2.614 518 V HA 0.108 4.338 4.120 0.182 0.000 0.291 518 V C 0.333 176.354 176.094 -0.122 0.000 1.049 518 V CA 0.228 62.448 62.300 -0.134 0.000 1.038 518 V CB 0.630 32.382 31.823 -0.119 0.000 0.980 518 V HN 0.636 nan 8.190 nan 0.000 0.481 519 M N 4.516 124.068 119.600 -0.080 0.000 2.537 519 M HA 0.448 5.037 4.480 0.182 0.000 0.324 519 M C 0.036 176.305 176.300 -0.051 0.000 1.187 519 M CA -0.708 54.554 55.300 -0.063 0.000 0.993 519 M CB 1.746 34.319 32.600 -0.044 0.000 1.666 519 M HN 0.829 nan 8.290 nan 0.000 0.461 520 N N 1.149 119.823 118.700 -0.044 0.000 2.495 520 N HA 0.437 5.286 4.740 0.182 0.000 0.294 520 N C 0.503 175.996 175.510 -0.029 0.000 1.276 520 N CA -0.392 52.636 53.050 -0.037 0.000 0.973 520 N CB 0.015 38.481 38.487 -0.034 0.000 1.143 520 N HN 0.687 nan 8.380 nan 0.000 0.589 521 A N -0.592 122.213 122.820 -0.026 0.000 1.969 521 A HA -0.092 4.337 4.320 0.182 0.000 0.218 521 A C 1.352 178.926 177.584 -0.017 0.000 1.169 521 A CA 1.059 53.084 52.037 -0.021 0.000 0.635 521 A CB -0.633 18.354 19.000 -0.021 0.000 0.810 521 A HN 0.691 nan 8.150 nan 0.000 0.445 522 K N -0.024 120.366 120.400 -0.017 0.000 2.589 522 K HA 0.114 4.543 4.320 0.182 0.000 0.204 522 K C -0.459 176.133 176.600 -0.012 0.000 1.029 522 K CA 0.153 56.432 56.287 -0.013 0.000 1.177 522 K CB -0.095 32.398 32.500 -0.013 0.000 0.902 522 K HN 0.450 nan 8.250 nan 0.000 0.501 523 K N 0.928 121.319 120.400 -0.015 0.000 3.071 523 K HA -0.256 4.174 4.320 0.182 0.000 0.262 523 K C -0.896 175.694 176.600 -0.017 0.000 0.977 523 K CA 0.783 57.061 56.287 -0.015 0.000 0.721 523 K CB -1.672 30.823 32.500 -0.008 0.000 1.293 523 K HN 0.386 nan 8.250 nan 0.000 0.475 524 Q N 0.188 119.975 119.800 -0.022 0.000 2.282 524 Q HA 0.459 4.909 4.340 0.182 0.000 0.260 524 Q C -0.038 175.939 176.000 -0.038 0.000 0.964 524 Q CA -1.107 54.683 55.803 -0.022 0.000 0.880 524 Q CB 2.149 30.877 28.738 -0.017 0.000 1.286 524 Q HN 0.021 nan 8.270 nan 0.000 0.445 525 V N 3.636 123.525 119.914 -0.041 0.000 2.673 525 V HA -0.010 4.220 4.120 0.182 0.000 0.303 525 V C 0.344 176.388 176.094 -0.084 0.000 1.046 525 V CA 0.162 62.416 62.300 -0.076 0.000 1.126 525 V CB 0.228 32.008 31.823 -0.072 0.000 0.934 525 V HN 0.698 nan 8.190 nan 0.000 0.487 526 I N 5.953 126.447 120.570 -0.127 0.000 2.291 526 I HA 0.461 4.740 4.170 0.182 0.000 0.290 526 I C -2.429 173.589 176.117 -0.165 0.000 1.050 526 I CA -2.469 58.766 61.300 -0.109 0.000 1.245 526 I CB 1.532 39.478 38.000 -0.090 0.000 1.405 526 I HN 0.426 nan 8.210 nan 0.000 0.478 527 P HA 0.122 nan 4.420 nan 0.000 0.261 527 P C 0.802 177.981 177.300 -0.202 0.000 1.183 527 P CA 0.980 64.041 63.100 -0.065 0.000 0.761 527 P CB 0.636 32.447 31.700 0.184 0.000 0.785 528 G N 2.600 110.950 108.800 -0.749 0.000 2.199 528 G HA2 -0.226 3.844 3.960 0.182 0.000 0.254 528 G HA3 -0.226 3.844 3.960 0.182 0.000 0.254 528 G C -0.151 174.569 174.900 -0.301 0.000 0.982 528 G CA -0.450 44.253 45.100 -0.662 0.000 0.632 528 G HN 0.553 nan 8.290 nan 0.000 0.529 529 L N 0.906 121.880 121.223 -0.416 0.000 2.272 529 L HA 0.725 5.174 4.340 0.182 0.000 0.289 529 L C -0.456 176.120 176.870 -0.490 0.000 1.032 529 L CA -0.865 53.817 54.840 -0.262 0.000 0.810 529 L CB 0.837 42.797 42.059 -0.165 0.000 1.205 529 L HN 0.163 nan 8.230 nan 0.000 0.422 530 Y N 2.103 122.355 120.300 -0.080 0.000 2.536 530 Y HA 0.729 5.388 4.550 0.181 0.000 0.347 530 Y C 0.553 176.441 175.900 -0.021 0.000 1.000 530 Y CA -0.826 57.245 58.100 -0.048 0.000 1.051 530 Y CB 2.317 40.755 38.460 -0.037 0.000 1.259 530 Y HN 0.532 nan 8.280 nan 0.000 0.468 531 G N 0.199 109.087 108.800 0.147 0.000 2.701 531 G HA2 0.744 4.814 3.960 0.182 0.000 0.300 531 G HA3 0.744 4.814 3.960 0.182 0.000 0.300 531 G C -1.895 173.060 174.900 0.093 0.000 1.410 531 G CA -0.805 44.342 45.100 0.078 0.000 1.014 531 G HN 0.820 nan 8.290 nan 0.000 0.509 532 A N 0.608 123.478 122.820 0.083 0.000 2.520 532 A HA 1.074 5.503 4.320 0.182 0.000 0.298 532 A C 0.417 178.049 177.584 0.080 0.000 1.051 532 A CA 0.408 52.508 52.037 0.106 0.000 0.690 532 A CB 1.405 20.514 19.000 0.182 0.000 1.281 532 A HN 2.712 nan 8.150 nan 0.000 0.402 533 G N 0.700 109.544 108.800 0.073 0.000 2.482 533 G HA2 -0.124 3.945 3.960 0.182 0.000 0.214 533 G HA3 -0.124 3.945 3.960 0.182 0.000 0.214 533 G C 0.664 175.600 174.900 0.061 0.000 1.271 533 G CA 0.560 45.719 45.100 0.098 0.000 0.944 533 G HN 1.252 nan 8.290 nan 0.000 0.568 534 E N -0.703 119.534 120.200 0.062 0.000 2.409 534 E HA 0.043 4.503 4.350 0.182 0.000 0.198 534 E C 2.391 178.969 176.600 -0.037 0.000 1.024 534 E CA 1.336 57.724 56.400 -0.019 0.000 0.861 534 E CB -0.052 29.529 29.700 -0.198 0.000 0.788 534 E HN 0.692 nan 8.360 nan 0.000 0.521 535 V N 1.056 120.968 119.914 -0.003 0.000 3.141 535 V HA -0.072 4.157 4.120 0.182 0.000 0.265 535 V C 0.982 177.083 176.094 0.010 0.000 1.126 535 V CA 1.453 63.763 62.300 0.016 0.000 1.141 535 V CB -0.337 31.498 31.823 0.020 0.000 0.743 535 V HN 0.418 nan 8.190 nan 0.000 0.492 536 T N -1.511 113.031 114.554 -0.019 0.000 2.918 536 T HA 0.669 5.128 4.350 0.182 0.000 0.283 536 T C 0.185 174.861 174.700 -0.039 0.000 1.001 536 T CA 0.021 62.087 62.100 -0.057 0.000 1.041 536 T CB 1.579 70.354 68.868 -0.156 0.000 1.028 536 T HN 0.392 nan 8.240 nan 0.000 0.511 537 G N -1.604 107.171 108.800 -0.041 0.000 2.597 537 G HA2 0.603 4.673 3.960 0.182 0.000 0.317 537 G HA3 0.603 4.673 3.960 0.182 0.000 0.317 537 G C 0.737 175.594 174.900 -0.071 0.000 1.230 537 G CA -0.490 44.606 45.100 -0.006 0.000 0.996 537 G HN 1.808 nan 8.290 nan 0.000 0.490 538 G N -1.889 106.879 108.800 -0.053 0.000 2.258 538 G HA2 -0.274 3.795 3.960 0.182 0.000 0.233 538 G HA3 -0.274 3.795 3.960 0.182 0.000 0.233 538 G C 1.317 176.114 174.900 -0.171 0.000 1.006 538 G CA 0.882 45.930 45.100 -0.087 0.000 0.620 538 G HN 1.187 nan 8.290 nan 0.000 0.511 539 V N 0.264 119.994 119.914 -0.308 0.000 2.323 539 V HA -0.008 4.222 4.120 0.182 0.000 0.244 539 V C 1.939 177.729 176.094 -0.506 0.000 1.041 539 V CA 2.626 64.619 62.300 -0.512 0.000 1.025 539 V CB -0.545 30.768 31.823 -0.851 0.000 0.656 539 V HN 0.622 nan 8.190 nan 0.000 0.451 540 H N -0.748 118.280 119.070 -0.071 0.000 2.549 540 H HA 0.471 5.141 4.556 0.190 0.000 0.279 540 H C 1.468 176.716 175.328 -0.135 0.000 1.018 540 H CA 0.278 56.270 56.048 -0.094 0.000 1.175 540 H CB 0.284 29.997 29.762 -0.083 0.000 1.485 540 H HN 0.507 nan 8.280 nan 0.000 0.543 541 G N 1.426 110.180 108.800 -0.078 0.000 2.614 541 G HA2 -0.438 3.631 3.960 0.182 0.000 0.303 541 G HA3 -0.438 3.631 3.960 0.182 0.000 0.303 541 G C 1.297 175.954 174.900 -0.404 0.000 1.270 541 G CA 0.505 45.474 45.100 -0.218 0.000 0.988 541 G HN 0.505 nan 8.290 nan 0.000 0.551 542 A N -0.091 122.349 122.820 -0.633 0.000 2.218 542 A HA 0.478 4.907 4.320 0.182 0.000 0.209 542 A C 0.980 178.402 177.584 -0.270 0.000 1.168 542 A CA 1.795 53.311 52.037 -0.868 0.000 0.804 542 A CB -0.209 18.324 19.000 -0.779 0.000 0.834 542 A HN 1.701 nan 8.150 nan 0.000 0.482 543 N N -0.882 117.717 118.700 -0.170 0.000 2.616 543 N HA 0.204 5.054 4.740 0.182 0.000 0.281 543 N C -0.931 174.518 175.510 -0.101 0.000 1.145 543 N CA -0.431 52.561 53.050 -0.096 0.000 0.919 543 N CB 0.920 39.355 38.487 -0.087 0.000 1.509 543 N HN 0.239 nan 8.380 nan 0.000 0.537 544 R N 3.561 123.976 120.500 -0.141 0.000 2.490 544 R HA 0.369 4.819 4.340 0.182 0.000 0.280 544 R C -0.406 175.760 176.300 -0.224 0.000 1.077 544 R CA -0.324 55.613 56.100 -0.272 0.000 1.065 544 R CB 0.529 30.448 30.300 -0.635 0.000 1.003 544 R HN 0.546 nan 8.270 nan 0.000 0.470 545 L N 3.070 124.186 121.223 -0.178 0.000 2.349 545 L HA 0.249 4.699 4.340 0.182 0.000 0.275 545 L C 1.060 177.852 176.870 -0.129 0.000 1.115 545 L CA -0.416 54.351 54.840 -0.122 0.000 0.820 545 L CB 1.143 43.163 42.059 -0.065 0.000 1.135 545 L HN 0.831 nan 8.230 nan 0.000 0.445 546 G N 1.008 109.751 108.800 -0.095 0.000 2.265 546 G HA2 0.329 4.398 3.960 0.182 0.000 0.240 546 G HA3 0.329 4.398 3.960 0.182 0.000 0.240 546 G C 0.945 175.833 174.900 -0.020 0.000 1.270 546 G CA 0.507 45.575 45.100 -0.054 0.000 0.901 546 G HN 1.055 nan 8.290 nan 0.000 0.507 547 G N 2.351 111.154 108.800 0.006 0.000 2.258 547 G HA2 -0.306 3.763 3.960 0.182 0.000 0.233 547 G HA3 -0.306 3.763 3.960 0.182 0.000 0.233 547 G C 1.257 176.188 174.900 0.051 0.000 1.006 547 G CA 0.644 45.773 45.100 0.047 0.000 0.620 547 G HN 0.662 nan 8.290 nan 0.000 0.511 548 N N 1.005 119.701 118.700 -0.007 0.000 2.354 548 N HA 0.278 5.127 4.740 0.182 0.000 0.179 548 N C 2.442 177.998 175.510 0.077 0.000 1.021 548 N CA 1.750 54.826 53.050 0.044 0.000 0.887 548 N CB -0.390 38.112 38.487 0.025 0.000 0.974 548 N HN 0.730 nan 8.380 nan 0.000 0.437 549 A N 0.886 123.661 122.820 -0.074 0.000 1.898 549 A HA -0.041 4.388 4.320 0.182 0.000 0.216 549 A C 1.995 179.670 177.584 0.151 0.000 1.181 549 A CA 0.800 52.857 52.037 0.032 0.000 0.620 549 A CB -0.362 18.606 19.000 -0.054 0.000 0.819 549 A HN 0.109 nan 8.150 nan 0.000 0.442 550 I N -0.250 120.394 120.570 0.124 0.000 2.252 550 I HA -0.154 4.125 4.170 0.182 0.000 0.245 550 I C 2.732 178.950 176.117 0.167 0.000 1.102 550 I CA 1.781 63.169 61.300 0.147 0.000 1.385 550 I CB -1.399 36.681 38.000 0.133 0.000 1.064 550 I HN 0.400 nan 8.210 nan 0.000 0.414 551 S N 0.864 116.661 115.700 0.163 0.000 2.365 551 S HA -0.271 4.308 4.470 0.182 0.000 0.225 551 S C 1.900 176.628 174.600 0.214 0.000 1.039 551 S CA 2.226 60.529 58.200 0.171 0.000 1.033 551 S CB -0.317 62.980 63.200 0.161 0.000 0.887 551 S HN 0.545 nan 8.310 nan 0.000 0.447 552 D N 1.625 122.194 120.400 0.283 0.000 2.092 552 D HA -0.148 4.601 4.640 0.182 0.000 0.193 552 D C 2.040 178.569 176.300 0.382 0.000 0.994 552 D CA 2.018 56.258 54.000 0.399 0.000 0.828 552 D CB -0.732 40.315 40.800 0.411 0.000 0.963 552 D HN 0.670 nan 8.370 nan 0.000 0.450 553 I N -1.732 119.008 120.570 0.283 0.000 2.361 553 I HA -0.177 4.102 4.170 0.182 0.000 0.251 553 I C 1.830 178.093 176.117 0.243 0.000 1.133 553 I CA 0.763 62.214 61.300 0.251 0.000 1.413 553 I CB -0.411 37.711 38.000 0.204 0.000 1.073 553 I HN -0.058 nan 8.210 nan 0.000 0.424 554 I N 1.845 122.555 120.570 0.233 0.000 2.193 554 I HA -0.172 4.107 4.170 0.182 0.000 0.240 554 I C 2.711 178.919 176.117 0.152 0.000 1.084 554 I CA 1.548 62.999 61.300 0.253 0.000 1.365 554 I CB -1.891 36.274 38.000 0.274 0.000 1.064 554 I HN 0.264 nan 8.210 nan 0.000 0.410 555 T N 1.390 115.996 114.554 0.087 0.000 2.622 555 T HA -0.174 4.286 4.350 0.182 0.000 0.266 555 T C 1.841 176.408 174.700 -0.223 0.000 1.047 555 T CA 1.772 63.807 62.100 -0.108 0.000 1.159 555 T CB -0.398 68.355 68.868 -0.193 0.000 0.863 555 T HN 0.117 nan 8.240 nan 0.000 0.422 556 F N 0.970 120.918 119.950 -0.004 0.000 2.259 556 F HA 0.131 4.767 4.527 0.182 0.000 0.298 556 F C 2.607 178.410 175.800 0.006 0.000 1.088 556 F CA 0.747 58.737 58.000 -0.017 0.000 1.358 556 F CB -0.757 38.240 39.000 -0.004 0.000 1.040 556 F HN 0.230 nan 8.300 nan 0.000 0.505 557 G N -0.186 108.729 108.800 0.190 0.000 2.402 557 G HA2 -0.248 3.821 3.960 0.182 0.000 0.216 557 G HA3 -0.248 3.821 3.960 0.182 0.000 0.216 557 G C 1.708 176.644 174.900 0.061 0.000 1.162 557 G CA 0.680 45.867 45.100 0.146 0.000 0.777 557 G HN 0.244 nan 8.290 nan 0.000 0.539 558 R N -0.175 120.311 120.500 -0.025 0.000 2.073 558 R HA 0.005 4.454 4.340 0.182 0.000 0.234 558 R C 2.389 178.569 176.300 -0.201 0.000 1.134 558 R CA 1.266 57.219 56.100 -0.245 0.000 0.952 558 R CB -0.440 29.455 30.300 -0.675 0.000 0.850 558 R HN 0.315 nan 8.270 nan 0.000 0.433 559 L N 0.776 121.897 121.223 -0.171 0.000 2.012 559 L HA -0.111 4.339 4.340 0.182 0.000 0.210 559 L C 2.202 179.025 176.870 -0.080 0.000 1.073 559 L CA 2.402 57.165 54.840 -0.129 0.000 0.748 559 L CB -1.384 40.553 42.059 -0.203 0.000 0.891 559 L HN 0.380 nan 8.230 nan 0.000 0.431 560 A N -0.039 122.764 122.820 -0.028 0.000 1.902 560 A HA -0.114 4.316 4.320 0.182 0.000 0.217 560 A C 2.391 179.832 177.584 -0.238 0.000 1.181 560 A CA 1.615 53.600 52.037 -0.088 0.000 0.623 560 A CB -1.343 17.666 19.000 0.015 0.000 0.818 560 A HN 0.536 nan 8.150 nan 0.000 0.443 561 G N -0.400 108.328 108.800 -0.120 0.000 2.421 561 G HA2 -0.222 3.847 3.960 0.182 0.000 0.216 561 G HA3 -0.222 3.847 3.960 0.182 0.000 0.216 561 G C 1.445 176.274 174.900 -0.119 0.000 1.171 561 G CA 1.007 46.049 45.100 -0.096 0.000 0.775 561 G HN 0.664 nan 8.290 nan 0.000 0.543 562 E N 0.287 120.419 120.200 -0.114 0.000 2.031 562 E HA -0.107 4.352 4.350 0.182 0.000 0.193 562 E C 2.511 179.054 176.600 -0.095 0.000 0.994 562 E CA 0.920 57.266 56.400 -0.089 0.000 0.800 562 E CB -0.131 29.515 29.700 -0.090 0.000 0.752 562 E HN 0.299 nan 8.360 nan 0.000 0.447 563 E N 0.714 120.837 120.200 -0.128 0.000 2.097 563 E HA -0.212 4.247 4.350 0.182 0.000 0.196 563 E C 2.056 178.532 176.600 -0.208 0.000 1.000 563 E CA 1.205 57.545 56.400 -0.100 0.000 0.804 563 E CB -0.298 29.389 29.700 -0.022 0.000 0.740 563 E HN 0.247 nan 8.360 nan 0.000 0.454 564 A N 1.379 123.855 122.820 -0.573 0.000 1.898 564 A HA -0.051 4.378 4.320 0.182 0.000 0.216 564 A C 2.441 179.988 177.584 -0.062 0.000 1.181 564 A CA 2.006 53.747 52.037 -0.493 0.000 0.620 564 A CB -0.568 18.110 19.000 -0.536 0.000 0.819 564 A HN 0.273 nan 8.150 nan 0.000 0.442 565 A N -0.090 122.696 122.820 -0.058 0.000 1.883 565 A HA -0.199 4.231 4.320 0.182 0.000 0.217 565 A C 2.195 179.808 177.584 0.048 0.000 1.186 565 A CA 2.098 54.141 52.037 0.011 0.000 0.624 565 A CB -0.464 18.537 19.000 0.001 0.000 0.822 565 A HN 0.378 nan 8.150 nan 0.000 0.444 566 K N -0.868 119.560 120.400 0.047 0.000 2.009 566 K HA -0.209 4.220 4.320 0.182 0.000 0.210 566 K C 1.918 178.583 176.600 0.109 0.000 1.049 566 K CA 2.203 58.528 56.287 0.063 0.000 0.929 566 K CB -0.715 31.819 32.500 0.057 0.000 0.714 566 K HN 0.596 nan 8.250 nan 0.000 0.440 567 Y N 1.349 121.675 120.300 0.042 0.000 2.274 567 Y HA -0.214 4.446 4.550 0.183 0.000 0.290 567 Y C 0.868 176.812 175.900 0.073 0.000 1.145 567 Y CA 1.789 59.945 58.100 0.094 0.000 1.203 567 Y CB 0.175 38.757 38.460 0.203 0.000 0.984 567 Y HN 0.393 nan 8.280 nan 0.000 0.533 568 S N 0.000 115.807 115.700 0.178 0.000 2.498 568 S HA 0.000 4.579 4.470 0.182 0.000 0.327 568 S CA 0.000 58.264 58.200 0.106 0.000 1.107 568 S CB 0.000 63.208 63.200 0.014 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517