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 1p2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS MFPGEVACTS 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 TRDKASAAIL 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 0.000 177.741 177.584 0.261 0.000 1.274 1 A CA 0.000 52.174 52.037 0.228 0.000 0.836 1 A CB 0.000 19.201 19.000 0.335 0.000 0.831 2 D N 1.122 121.608 120.400 0.144 0.000 2.363 2 D HA 0.045 4.787 4.640 0.169 0.000 0.226 2 D C 0.424 176.744 176.300 0.033 0.000 1.020 2 D CA 1.512 55.595 54.000 0.138 0.000 0.892 2 D CB 0.098 40.955 40.800 0.094 0.000 0.900 2 D HN 0.783 nan 8.370 nan 0.000 0.531 3 N N -1.393 117.143 118.700 -0.273 0.000 2.961 3 N HA 0.030 4.871 4.740 0.169 0.000 0.245 3 N C -0.058 174.916 175.510 -0.894 0.000 1.404 3 N CA -0.742 52.021 53.050 -0.478 0.000 0.880 3 N CB 0.917 39.325 38.487 -0.132 0.000 1.461 3 N HN -0.213 nan 8.380 nan 0.000 0.510 4 L N 0.332 121.112 121.223 -0.739 0.000 2.093 4 L HA 0.313 4.755 4.340 0.169 0.000 0.208 4 L C 2.111 179.021 176.870 0.067 0.000 1.085 4 L CA 2.384 57.035 54.840 -0.314 0.000 0.755 4 L CB -1.043 40.998 42.059 -0.029 0.000 0.904 4 L HN 0.860 nan 8.230 nan 0.000 0.435 5 A N -0.722 122.016 122.820 -0.137 0.000 1.873 5 A HA -0.246 4.176 4.320 0.169 0.000 0.215 5 A C 2.275 179.886 177.584 0.044 0.000 1.186 5 A CA 1.591 53.551 52.037 -0.128 0.000 0.616 5 A CB -0.729 18.027 19.000 -0.407 0.000 0.823 5 A HN 0.595 nan 8.150 nan 0.000 0.442 6 E N -0.923 119.287 120.200 0.017 0.000 2.033 6 E HA -0.269 4.182 4.350 0.169 0.000 0.199 6 E C 1.830 178.461 176.600 0.050 0.000 1.011 6 E CA 1.767 58.191 56.400 0.041 0.000 0.815 6 E CB -0.419 29.297 29.700 0.026 0.000 0.755 6 E HN 0.545 nan 8.360 nan 0.000 0.451 7 F N 1.093 120.999 119.950 -0.073 0.000 2.043 7 F HA -0.274 4.355 4.527 0.170 0.000 0.297 7 F C 2.231 178.042 175.800 0.018 0.000 1.121 7 F CA 2.572 60.562 58.000 -0.017 0.000 1.199 7 F CB -0.583 38.419 39.000 0.003 0.000 0.968 7 F HN 0.169 nan 8.300 nan 0.000 0.478 8 H N -0.289 118.815 119.070 0.057 0.000 2.457 8 H HA -0.088 4.570 4.556 0.169 0.000 0.294 8 H C 2.352 177.621 175.328 -0.098 0.000 1.064 8 H CA 1.740 57.760 56.048 -0.047 0.000 1.330 8 H CB -0.869 28.936 29.762 0.071 0.000 1.395 8 H HN 0.345 nan 8.280 nan 0.000 0.541 9 V N -1.132 118.819 119.914 0.063 0.000 2.255 9 V HA -0.328 3.894 4.120 0.169 0.000 0.247 9 V C 1.916 177.989 176.094 -0.035 0.000 1.051 9 V CA 1.887 64.206 62.300 0.032 0.000 1.018 9 V CB -0.942 30.912 31.823 0.051 0.000 0.641 9 V HN 0.360 nan 8.190 nan 0.000 0.445 10 Q N 1.082 120.825 119.800 -0.094 0.000 2.221 10 Q HA -0.316 4.126 4.340 0.169 0.000 0.220 10 Q C 0.916 176.844 176.000 -0.119 0.000 1.057 10 Q CA 2.590 58.309 55.803 -0.140 0.000 0.949 10 Q CB -0.394 28.177 28.738 -0.278 0.000 1.077 10 Q HN 0.827 nan 8.270 nan 0.000 0.436 11 N N -0.435 118.188 118.700 -0.128 0.000 2.466 11 N HA 0.104 4.946 4.740 0.169 0.000 0.272 11 N C -1.165 174.321 175.510 -0.039 0.000 1.455 11 N CA 0.134 53.133 53.050 -0.084 0.000 0.875 11 N CB 1.110 39.531 38.487 -0.111 0.000 1.372 11 N HN 0.395 nan 8.380 nan 0.000 0.492 12 Q N -1.205 118.589 119.800 -0.011 0.000 2.522 12 Q HA 0.432 4.873 4.340 0.169 0.000 0.285 12 Q C -1.508 174.518 176.000 0.043 0.000 0.982 12 Q CA -0.862 54.958 55.803 0.028 0.000 0.805 12 Q CB 1.550 30.322 28.738 0.057 0.000 1.457 12 Q HN -0.226 nan 8.270 nan 0.000 0.394 13 E N 0.462 120.692 120.200 0.049 0.000 2.277 13 E HA 0.196 4.647 4.350 0.169 0.000 0.274 13 E C 0.458 177.109 176.600 0.086 0.000 1.022 13 E CA -0.298 56.136 56.400 0.056 0.000 0.853 13 E CB 1.510 31.238 29.700 0.047 0.000 1.086 13 E HN 0.839 nan 8.360 nan 0.000 0.397 14 C N 1.373 120.729 119.300 0.094 0.000 2.381 14 C HA -0.231 4.331 4.460 0.169 0.000 0.273 14 C C 1.565 176.675 174.990 0.200 0.000 1.160 14 C CA 1.726 60.832 59.018 0.147 0.000 1.817 14 C CB -0.932 26.856 27.740 0.080 0.000 2.123 14 C HN 0.777 nan 8.230 nan 0.000 0.464 15 D N 0.737 121.221 120.400 0.139 0.000 2.325 15 D HA -0.007 4.734 4.640 0.169 0.000 0.234 15 D C 1.479 177.865 176.300 0.144 0.000 1.122 15 D CA 0.913 55.007 54.000 0.158 0.000 0.850 15 D CB -0.606 40.258 40.800 0.107 0.000 0.921 15 D HN 0.640 nan 8.370 nan 0.000 0.513 16 S N -1.396 114.373 115.700 0.116 0.000 2.436 16 S HA -0.069 4.503 4.470 0.169 0.000 0.228 16 S C 1.819 176.461 174.600 0.070 0.000 1.014 16 S CA 0.157 58.407 58.200 0.083 0.000 0.950 16 S CB -0.488 62.754 63.200 0.069 0.000 0.784 16 S HN 0.391 nan 8.310 nan 0.000 0.504 17 C N 0.675 120.015 119.300 0.067 0.000 2.609 17 C HA 0.381 4.942 4.460 0.169 0.000 0.305 17 C C 1.090 176.068 174.990 -0.019 0.000 1.319 17 C CA -0.328 58.665 59.018 -0.043 0.000 1.793 17 C CB -0.712 26.929 27.740 -0.165 0.000 2.260 17 C HN 0.582 nan 8.230 nan 0.000 0.535 18 H N 0.820 119.995 119.070 0.174 0.000 2.525 18 H HA 0.302 4.960 4.556 0.169 0.000 0.340 18 H C 0.299 175.626 175.328 -0.003 0.000 1.168 18 H CA 0.400 56.513 56.048 0.110 0.000 1.247 18 H CB 1.171 30.952 29.762 0.033 0.000 1.568 18 H HN 0.274 nan 8.280 nan 0.000 0.536 19 T N -0.819 113.598 114.554 -0.229 0.000 2.802 19 T HA 0.039 4.491 4.350 0.169 0.000 0.305 19 T C -1.650 172.961 174.700 -0.148 0.000 1.053 19 T CA -1.320 60.474 62.100 -0.510 0.000 1.058 19 T CB 0.632 69.158 68.868 -0.571 0.000 0.988 19 T HN 0.283 nan 8.240 nan 0.000 0.539 20 P HA -0.098 nan 4.420 nan 0.000 0.216 20 P C 1.345 178.616 177.300 -0.048 0.000 1.150 20 P CA 1.161 64.233 63.100 -0.047 0.000 0.837 20 P CB -0.022 31.659 31.700 -0.031 0.000 0.786 21 D N -1.479 118.882 120.400 -0.066 0.000 2.323 21 D HA -0.021 4.720 4.640 0.169 0.000 0.209 21 D C 1.545 177.806 176.300 -0.065 0.000 0.973 21 D CA 1.276 55.242 54.000 -0.056 0.000 0.874 21 D CB -0.694 40.076 40.800 -0.050 0.000 0.930 21 D HN 0.252 nan 8.370 nan 0.000 0.521 22 G N 1.006 109.764 108.800 -0.070 0.000 2.195 22 G HA2 -0.296 3.766 3.960 0.169 0.000 0.246 22 G HA3 -0.296 3.766 3.960 0.169 0.000 0.246 22 G C 0.100 174.962 174.900 -0.064 0.000 0.984 22 G CA 0.348 45.390 45.100 -0.097 0.000 0.633 22 G HN 0.666 nan 8.290 nan 0.000 0.525 23 E N 1.791 121.969 120.200 -0.035 0.000 2.360 23 E HA 0.310 4.762 4.350 0.169 0.000 0.269 23 E C 0.692 177.314 176.600 0.036 0.000 1.022 23 E CA -0.586 55.814 56.400 -0.001 0.000 0.887 23 E CB 0.315 30.007 29.700 -0.013 0.000 0.990 23 E HN 0.441 nan 8.360 nan 0.000 0.426 24 L N 4.081 125.347 121.223 0.072 0.000 2.540 24 L HA -0.107 4.335 4.340 0.169 0.000 0.276 24 L C 2.048 178.937 176.870 0.031 0.000 1.212 24 L CA 0.258 55.140 54.840 0.069 0.000 0.893 24 L CB 0.283 42.386 42.059 0.074 0.000 1.138 24 L HN 0.740 nan 8.230 nan 0.000 0.491 25 S N 2.303 118.016 115.700 0.021 0.000 2.370 25 S HA -0.131 4.440 4.470 0.169 0.000 0.226 25 S C 0.527 175.150 174.600 0.037 0.000 1.033 25 S CA 1.236 59.451 58.200 0.024 0.000 1.011 25 S CB -0.357 62.893 63.200 0.083 0.000 0.852 25 S HN 0.931 nan 8.310 nan 0.000 0.457 26 N N -1.155 117.571 118.700 0.045 0.000 3.373 26 N HA 0.252 5.094 4.740 0.169 0.000 0.275 26 N C -1.020 174.545 175.510 0.092 0.000 1.489 26 N CA -0.290 52.794 53.050 0.056 0.000 0.872 26 N CB -0.218 38.301 38.487 0.053 0.000 1.555 26 N HN -0.174 nan 8.380 nan 0.000 0.500 27 D N -0.511 119.974 120.400 0.142 0.000 2.312 27 D HA 0.011 4.752 4.640 0.169 0.000 0.211 27 D C 0.485 176.920 176.300 0.225 0.000 0.964 27 D CA 0.964 55.122 54.000 0.263 0.000 0.877 27 D CB -0.059 40.880 40.800 0.231 0.000 0.924 27 D HN 0.484 nan 8.370 nan 0.000 0.515 28 S N 0.048 115.826 115.700 0.130 0.000 2.562 28 S HA 0.071 4.642 4.470 0.169 0.000 0.221 28 S C 1.170 175.794 174.600 0.039 0.000 0.975 28 S CA -0.131 58.130 58.200 0.102 0.000 0.918 28 S CB 0.170 63.424 63.200 0.090 0.000 0.772 28 S HN 0.306 nan 8.310 nan 0.000 0.531 29 L N 1.495 122.708 121.223 -0.017 0.000 3.678 29 L HA -0.277 4.165 4.340 0.169 0.000 0.425 29 L C 1.282 178.150 176.870 -0.005 0.000 1.240 29 L CA 0.133 54.926 54.840 -0.077 0.000 0.876 29 L CB -2.451 39.483 42.059 -0.210 0.000 1.766 29 L HN 0.263 nan 8.230 nan 0.000 0.917 30 T N -1.515 113.064 114.554 0.041 0.000 2.652 30 T HA -0.272 4.180 4.350 0.169 0.000 0.267 30 T C 1.424 176.151 174.700 0.045 0.000 1.039 30 T CA 2.160 64.291 62.100 0.052 0.000 1.153 30 T CB -0.208 68.704 68.868 0.073 0.000 0.863 30 T HN 0.602 nan 8.240 nan 0.000 0.428 31 Y N 2.234 122.520 120.300 -0.023 0.000 2.097 31 Y HA -0.197 4.454 4.550 0.169 0.000 0.282 31 Y C 2.320 178.187 175.900 -0.054 0.000 1.152 31 Y CA 1.803 59.887 58.100 -0.027 0.000 1.136 31 Y CB -0.275 38.173 38.460 -0.020 0.000 0.975 31 Y HN 0.197 nan 8.280 nan 0.000 0.498 32 E N 0.064 120.341 120.200 0.129 0.000 2.204 32 E HA -0.168 4.284 4.350 0.169 0.000 0.195 32 E C 1.813 178.353 176.600 -0.100 0.000 0.990 32 E CA 1.294 57.688 56.400 -0.011 0.000 0.821 32 E CB -0.255 29.396 29.700 -0.081 0.000 0.750 32 E HN 0.496 nan 8.360 nan 0.000 0.477 33 N N -0.398 118.255 118.700 -0.079 0.000 2.290 33 N HA -0.025 4.817 4.740 0.169 0.000 0.179 33 N C 1.496 176.958 175.510 -0.080 0.000 1.016 33 N CA 1.150 54.161 53.050 -0.064 0.000 0.871 33 N CB -0.017 38.455 38.487 -0.026 0.000 0.987 33 N HN 0.124 nan 8.380 nan 0.000 0.431 34 T N 2.247 116.733 114.554 -0.113 0.000 2.685 34 T HA -0.169 4.283 4.350 0.169 0.000 0.268 34 T C 1.801 176.394 174.700 -0.178 0.000 1.034 34 T CA 1.284 63.293 62.100 -0.151 0.000 1.149 34 T CB -0.134 68.595 68.868 -0.231 0.000 0.860 34 T HN 0.231 nan 8.240 nan 0.000 0.449 35 Q N 0.466 120.123 119.800 -0.239 0.000 2.050 35 Q HA -0.061 4.380 4.340 0.169 0.000 0.202 35 Q C 2.823 178.781 176.000 -0.070 0.000 0.980 35 Q CA 1.173 56.868 55.803 -0.179 0.000 0.840 35 Q CB -1.453 27.183 28.738 -0.170 0.000 0.898 35 Q HN 0.610 nan 8.270 nan 0.000 0.424 36 C N 0.036 119.307 119.300 -0.049 0.000 2.385 36 C HA -0.119 4.442 4.460 0.169 0.000 0.275 36 C C 2.871 177.910 174.990 0.082 0.000 1.207 36 C CA 0.801 59.836 59.018 0.028 0.000 1.760 36 C CB -1.203 26.518 27.740 -0.033 0.000 2.051 36 C HN 0.268 nan 8.230 nan 0.000 0.467 37 V N 1.625 121.545 119.914 0.011 0.000 2.453 37 V HA -0.148 4.073 4.120 0.169 0.000 0.247 37 V C 2.681 178.773 176.094 -0.003 0.000 1.048 37 V CA 2.288 64.594 62.300 0.010 0.000 1.049 37 V CB -0.767 31.048 31.823 -0.012 0.000 0.672 37 V HN 0.782 nan 8.190 nan 0.000 0.457 38 S N -0.945 114.737 115.700 -0.031 0.000 2.399 38 S HA -0.212 4.360 4.470 0.169 0.000 0.231 38 S C 1.795 176.373 174.600 -0.038 0.000 1.022 38 S CA 1.812 59.988 58.200 -0.040 0.000 0.983 38 S CB -0.726 62.437 63.200 -0.063 0.000 0.803 38 S HN 0.599 nan 8.310 nan 0.000 0.480 39 C N 0.241 119.524 119.300 -0.028 0.000 2.674 39 C HA 0.390 4.952 4.460 0.169 0.000 0.276 39 C C 2.064 176.904 174.990 -0.251 0.000 1.300 39 C CA -0.198 58.743 59.018 -0.127 0.000 1.732 39 C CB -1.074 26.573 27.740 -0.156 0.000 2.076 39 C HN 0.670 nan 8.230 nan 0.000 0.548 40 H N 0.216 119.267 119.070 -0.031 0.000 2.827 40 H HA 0.311 4.969 4.556 0.170 0.000 0.269 40 H C 1.353 176.645 175.328 -0.059 0.000 1.031 40 H CA 1.044 57.066 56.048 -0.044 0.000 1.202 40 H CB 0.594 30.321 29.762 -0.058 0.000 1.511 40 H HN 0.527 nan 8.280 nan 0.000 0.517 41 G N 1.492 110.321 108.800 0.048 0.000 2.756 41 G HA2 -0.272 3.790 3.960 0.169 0.000 0.678 41 G HA3 -0.272 3.790 3.960 0.169 0.000 0.678 41 G C 0.390 175.294 174.900 0.006 0.000 1.349 41 G CA -0.255 44.850 45.100 0.009 0.000 0.847 41 G HN 0.365 nan 8.290 nan 0.000 0.548 42 T N -1.354 113.198 114.554 -0.004 0.000 2.680 42 T HA 0.357 4.808 4.350 0.169 0.000 0.314 42 T C 1.887 176.578 174.700 -0.015 0.000 1.045 42 T CA 0.750 62.847 62.100 -0.004 0.000 1.025 42 T CB 0.633 69.501 68.868 0.000 0.000 1.000 42 T HN 1.761 nan 8.240 nan 0.000 0.535 43 L N 1.499 122.721 121.223 -0.002 0.000 1.990 43 L HA 0.004 4.445 4.340 0.169 0.000 0.213 43 L C 2.877 179.748 176.870 0.001 0.000 1.072 43 L CA 2.595 57.438 54.840 0.004 0.000 0.755 43 L CB -1.661 40.417 42.059 0.033 0.000 0.889 43 L HN 0.941 nan 8.230 nan 0.000 0.432 44 A N -0.863 121.961 122.820 0.007 0.000 1.883 44 A HA -0.279 4.143 4.320 0.169 0.000 0.217 44 A C 2.131 179.711 177.584 -0.006 0.000 1.186 44 A CA 2.020 54.061 52.037 0.007 0.000 0.624 44 A CB -0.781 18.222 19.000 0.006 0.000 0.822 44 A HN 0.636 nan 8.150 nan 0.000 0.444 45 E N -0.473 119.718 120.200 -0.015 0.000 2.058 45 E HA -0.149 4.302 4.350 0.169 0.000 0.194 45 E C 1.911 178.486 176.600 -0.041 0.000 0.997 45 E CA 1.487 57.873 56.400 -0.022 0.000 0.801 45 E CB -0.328 29.361 29.700 -0.019 0.000 0.746 45 E HN 0.400 nan 8.360 nan 0.000 0.450 46 V N 1.101 120.965 119.914 -0.083 0.000 2.515 46 V HA -0.242 3.980 4.120 0.169 0.000 0.250 46 V C 2.210 178.230 176.094 -0.124 0.000 1.058 46 V CA 1.647 63.840 62.300 -0.177 0.000 1.064 46 V CB -0.664 30.923 31.823 -0.393 0.000 0.675 46 V HN 0.333 nan 8.190 nan 0.000 0.461 47 A N -0.587 122.226 122.820 -0.011 0.000 1.930 47 A HA -0.166 4.255 4.320 0.169 0.000 0.217 47 A C 2.165 179.774 177.584 0.043 0.000 1.175 47 A CA 1.244 53.344 52.037 0.104 0.000 0.627 47 A CB -0.409 18.653 19.000 0.104 0.000 0.815 47 A HN 0.470 nan 8.150 nan 0.000 0.443 48 E N -0.598 119.606 120.200 0.007 0.000 2.233 48 E HA -0.196 4.255 4.350 0.169 0.000 0.199 48 E C 1.791 178.383 176.600 -0.013 0.000 1.004 48 E CA 1.730 58.125 56.400 -0.009 0.000 0.819 48 E CB -0.336 29.355 29.700 -0.015 0.000 0.738 48 E HN 0.693 nan 8.360 nan 0.000 0.478 49 T N -1.468 113.081 114.554 -0.008 0.000 3.054 49 T HA 0.050 4.501 4.350 0.169 0.000 0.255 49 T C 1.331 176.035 174.700 0.007 0.000 1.035 49 T CA 0.828 62.922 62.100 -0.011 0.000 0.941 49 T CB 0.130 68.992 68.868 -0.011 0.000 1.026 49 T HN 0.122 nan 8.240 nan 0.000 0.533 50 T N -1.402 113.180 114.554 0.048 0.000 3.044 50 T HA 0.377 4.829 4.350 0.169 0.000 0.260 50 T C 0.564 175.278 174.700 0.024 0.000 1.019 50 T CA -0.507 61.651 62.100 0.096 0.000 0.921 50 T CB -0.194 68.860 68.868 0.310 0.000 1.053 50 T HN 0.285 nan 8.240 nan 0.000 0.533 51 K N 2.147 122.525 120.400 -0.037 0.000 2.604 51 K HA -0.051 4.371 4.320 0.169 0.000 0.278 51 K C -0.302 176.136 176.600 -0.271 0.000 0.975 51 K CA 0.950 57.179 56.287 -0.095 0.000 1.066 51 K CB 0.000 32.438 32.500 -0.105 0.000 0.840 51 K HN 0.551 nan 8.250 nan 0.000 0.491 52 H N 0.559 119.470 119.070 -0.266 0.000 2.954 52 H HA 0.065 4.723 4.556 0.171 0.000 0.361 52 H C 0.999 176.110 175.328 -0.361 0.000 1.122 52 H CA 0.091 55.898 56.048 -0.402 0.000 1.217 52 H CB 1.847 31.128 29.762 -0.803 0.000 1.776 52 H HN 0.819 nan 8.280 nan 0.000 0.533 53 E N 1.475 121.529 120.200 -0.243 0.000 2.097 53 E HA -0.197 4.255 4.350 0.169 0.000 0.196 53 E C 0.925 177.250 176.600 -0.458 0.000 1.000 53 E CA 1.731 57.911 56.400 -0.366 0.000 0.804 53 E CB -0.431 28.984 29.700 -0.476 0.000 0.740 53 E HN 0.601 nan 8.360 nan 0.000 0.454 54 H N -2.106 116.950 119.070 -0.023 0.000 2.622 54 H HA 0.282 4.941 4.556 0.171 0.000 0.269 54 H C -0.175 175.195 175.328 0.070 0.000 0.977 54 H CA 0.817 56.904 56.048 0.065 0.000 1.179 54 H CB 0.291 30.158 29.762 0.176 0.000 1.458 54 H HN 0.674 nan 8.280 nan 0.000 0.531 55 Y N -1.361 118.848 120.300 -0.151 0.000 2.670 55 Y HA 0.523 5.176 4.550 0.172 0.000 0.334 55 Y C -1.321 174.418 175.900 -0.269 0.000 1.185 55 Y CA -1.786 56.043 58.100 -0.452 0.000 1.053 55 Y CB 1.274 39.035 38.460 -1.166 0.000 1.298 55 Y HN -0.141 nan 8.280 nan 0.000 0.459 56 N N 0.112 118.720 118.700 -0.154 0.000 2.752 56 N HA 0.493 5.334 4.740 0.169 0.000 0.268 56 N C 0.091 175.554 175.510 -0.078 0.000 1.190 56 N CA 0.266 53.286 53.050 -0.049 0.000 0.897 56 N CB 1.724 40.196 38.487 -0.025 0.000 1.515 56 N HN 1.063 nan 8.380 nan 0.000 0.567 57 A N 1.985 124.757 122.820 -0.081 0.000 1.985 57 A HA -0.244 4.178 4.320 0.169 0.000 0.223 57 A C 0.954 178.211 177.584 -0.545 0.000 1.189 57 A CA 1.744 53.517 52.037 -0.440 0.000 0.658 57 A CB -0.722 17.767 19.000 -0.852 0.000 0.820 57 A HN 0.864 nan 8.150 nan 0.000 0.464 58 H N -1.775 117.249 119.070 -0.078 0.000 2.537 58 H HA 0.569 5.228 4.556 0.170 0.000 0.295 58 H C 1.491 176.779 175.328 -0.066 0.000 1.054 58 H CA 0.138 56.145 56.048 -0.068 0.000 1.156 58 H CB 0.251 29.997 29.762 -0.028 0.000 1.468 58 H HN 0.540 nan 8.280 nan 0.000 0.551 59 A N -0.218 122.580 122.820 -0.037 0.000 2.051 59 A HA 0.143 4.564 4.320 0.169 0.000 0.218 59 A C 1.431 178.978 177.584 -0.061 0.000 1.575 59 A CA -0.036 51.981 52.037 -0.034 0.000 0.700 59 A CB -0.426 18.543 19.000 -0.051 0.000 1.245 59 A HN 0.272 nan 8.150 nan 0.000 0.536 60 S N -1.364 114.269 115.700 -0.112 0.000 3.920 60 S HA -0.200 4.371 4.470 0.169 0.000 0.293 60 S C 1.263 175.846 174.600 -0.028 0.000 1.682 60 S CA 1.081 59.216 58.200 -0.107 0.000 1.372 60 S CB -0.143 62.926 63.200 -0.219 0.000 0.556 60 S HN 0.493 nan 8.310 nan 0.000 0.336 61 M N 0.665 120.290 119.600 0.043 0.000 2.358 61 M HA 0.110 4.692 4.480 0.169 0.000 0.264 61 M C -0.248 176.211 176.300 0.265 0.000 1.064 61 M CA 0.962 56.349 55.300 0.146 0.000 1.093 61 M CB -0.441 32.263 32.600 0.174 0.000 1.401 61 M HN 0.424 nan 8.290 nan 0.000 0.440 62 F N 2.513 122.459 119.950 -0.007 0.000 2.593 62 F HA 0.101 4.727 4.527 0.166 0.000 0.393 62 F C -1.432 174.322 175.800 -0.076 0.000 1.037 62 F CA -2.574 55.400 58.000 -0.043 0.000 1.195 62 F CB -1.347 37.613 39.000 -0.067 0.000 1.034 62 F HN 0.167 nan 8.300 nan 0.000 0.552 63 P HA 0.369 nan 4.420 nan 0.000 0.277 63 P C 0.309 177.464 177.300 -0.242 0.000 1.276 63 P CA 0.120 63.169 63.100 -0.085 0.000 0.788 63 P CB 0.779 32.408 31.700 -0.119 0.000 1.114 64 G N -0.497 108.027 108.800 -0.461 0.000 2.804 64 G HA2 -0.193 3.868 3.960 0.169 0.000 0.230 64 G HA3 -0.193 3.868 3.960 0.169 0.000 0.230 64 G C -0.711 173.966 174.900 -0.371 0.000 1.386 64 G CA -0.471 44.061 45.100 -0.946 0.000 0.875 64 G HN 0.738 nan 8.290 nan 0.000 0.557 65 E N -0.699 119.359 120.200 -0.237 0.000 2.167 65 E HA 0.438 4.889 4.350 0.169 0.000 0.284 65 E C -0.204 176.386 176.600 -0.018 0.000 1.016 65 E CA -0.503 55.884 56.400 -0.021 0.000 0.817 65 E CB 1.245 30.998 29.700 0.089 0.000 1.080 65 E HN 0.400 nan 8.360 nan 0.000 0.397 66 V N 4.194 124.110 119.914 0.003 0.000 2.304 66 V HA 0.240 4.461 4.120 0.169 0.000 0.269 66 V C 0.517 176.631 176.094 0.033 0.000 1.036 66 V CA -0.656 61.656 62.300 0.020 0.000 0.840 66 V CB 0.668 32.517 31.823 0.042 0.000 1.036 66 V HN 0.768 nan 8.190 nan 0.000 0.466 67 A N 3.902 126.744 122.820 0.037 0.000 2.555 67 A HA 0.046 4.467 4.320 0.169 0.000 0.233 67 A C 1.514 179.133 177.584 0.058 0.000 1.060 67 A CA 0.267 52.330 52.037 0.044 0.000 0.759 67 A CB -0.006 19.024 19.000 0.050 0.000 0.995 67 A HN 1.016 nan 8.150 nan 0.000 0.506 68 C N 0.561 119.897 119.300 0.060 0.000 2.425 68 C HA -0.094 4.468 4.460 0.169 0.000 0.277 68 C C 2.680 177.749 174.990 0.132 0.000 1.280 68 C CA 1.322 60.408 59.018 0.113 0.000 1.744 68 C CB -1.804 25.991 27.740 0.092 0.000 1.989 68 C HN 0.979 nan 8.230 nan 0.000 0.491 69 T N -0.742 113.864 114.554 0.086 0.000 3.155 69 T HA -0.056 4.396 4.350 0.169 0.000 0.264 69 T C 1.422 176.200 174.700 0.129 0.000 1.160 69 T CA 1.245 63.405 62.100 0.100 0.000 1.075 69 T CB -0.510 68.380 68.868 0.036 0.000 0.921 69 T HN 0.500 nan 8.240 nan 0.000 0.533 70 S N 0.145 115.911 115.700 0.110 0.000 2.419 70 S HA -0.043 4.529 4.470 0.169 0.000 0.233 70 S C 1.797 176.497 174.600 0.167 0.000 1.016 70 S CA 1.016 59.295 58.200 0.132 0.000 0.974 70 S CB -0.351 62.886 63.200 0.061 0.000 0.786 70 S HN 0.788 nan 8.310 nan 0.000 0.492 71 C N -1.139 118.205 119.300 0.073 0.000 3.484 71 C HA 0.283 4.844 4.460 0.169 0.000 0.543 71 C C 0.306 175.257 174.990 -0.064 0.000 1.395 71 C CA -0.566 58.449 59.018 -0.006 0.000 2.412 71 C CB -0.329 27.291 27.740 -0.199 0.000 3.532 71 C HN 0.463 nan 8.230 nan 0.000 0.584 72 H N 2.075 121.194 119.070 0.083 0.000 2.761 72 H HA 0.429 5.087 4.556 0.170 0.000 0.284 72 H C 0.054 175.418 175.328 0.060 0.000 1.105 72 H CA 0.388 56.477 56.048 0.068 0.000 1.352 72 H CB 0.877 30.657 29.762 0.029 0.000 1.423 72 H HN 0.294 nan 8.280 nan 0.000 0.464 73 S N 1.175 116.983 115.700 0.179 0.000 2.669 73 S HA 0.429 5.001 4.470 0.169 0.000 0.270 73 S C 1.270 175.902 174.600 0.053 0.000 1.225 73 S CA -0.129 58.149 58.200 0.130 0.000 0.991 73 S CB 1.834 65.127 63.200 0.154 0.000 0.987 73 S HN 0.765 nan 8.310 nan 0.000 0.552 74 A N 0.456 123.257 122.820 -0.031 0.000 1.944 74 A HA 0.134 4.555 4.320 0.169 0.000 0.207 74 A C 1.165 178.549 177.584 -0.333 0.000 1.265 74 A CA 0.267 52.155 52.037 -0.249 0.000 0.712 74 A CB -0.387 18.372 19.000 -0.403 0.000 0.915 74 A HN 0.852 nan 8.150 nan 0.000 0.470 75 H N 0.373 119.474 119.070 0.053 0.000 2.520 75 H HA 0.217 4.875 4.556 0.169 0.000 0.284 75 H C -0.434 174.921 175.328 0.045 0.000 1.037 75 H CA 0.774 56.848 56.048 0.044 0.000 1.168 75 H CB 0.145 29.943 29.762 0.060 0.000 1.497 75 H HN 0.821 nan 8.280 nan 0.000 0.547 76 E N 0.010 120.280 120.200 0.116 0.000 2.430 76 E HA 0.395 4.846 4.350 0.169 0.000 0.279 76 E C -1.126 175.537 176.600 0.105 0.000 1.003 76 E CA -1.044 55.420 56.400 0.106 0.000 0.801 76 E CB 1.914 31.681 29.700 0.112 0.000 1.313 76 E HN -0.116 nan 8.360 nan 0.000 0.459 77 K N 0.619 121.087 120.400 0.113 0.000 2.219 77 K HA 0.427 4.848 4.320 0.169 0.000 0.258 77 K C -0.363 176.309 176.600 0.120 0.000 1.008 77 K CA 0.146 56.523 56.287 0.151 0.000 0.928 77 K CB 1.032 33.620 32.500 0.146 0.000 0.983 77 K HN 0.677 nan 8.250 nan 0.000 0.484 78 S N 0.638 116.417 115.700 0.131 0.000 2.688 78 S HA 0.541 5.113 4.470 0.169 0.000 0.275 78 S C -0.830 173.829 174.600 0.098 0.000 1.175 78 S CA -1.163 57.097 58.200 0.099 0.000 0.818 78 S CB 0.927 64.197 63.200 0.116 0.000 1.157 78 S HN 0.422 nan 8.310 nan 0.000 0.482 79 M N 1.593 121.255 119.600 0.103 0.000 2.423 79 M HA 0.487 5.068 4.480 0.169 0.000 0.335 79 M C -0.963 175.480 176.300 0.240 0.000 1.177 79 M CA -0.958 54.449 55.300 0.178 0.000 1.038 79 M CB 1.796 34.480 32.600 0.140 0.000 1.641 79 M HN 0.494 nan 8.290 nan 0.000 0.455 80 V N 2.608 122.651 119.914 0.216 0.000 2.455 80 V HA -0.033 4.188 4.120 0.169 0.000 0.273 80 V C 0.589 176.805 176.094 0.202 0.000 1.045 80 V CA -0.086 62.273 62.300 0.098 0.000 0.976 80 V CB 0.031 31.821 31.823 -0.056 0.000 0.993 80 V HN 0.797 nan 8.190 nan 0.000 0.475 81 Y N 3.823 124.161 120.300 0.064 0.000 2.224 81 Y HA -0.233 4.418 4.550 0.168 0.000 0.289 81 Y C 2.335 178.089 175.900 -0.244 0.000 1.146 81 Y CA 2.204 60.275 58.100 -0.048 0.000 1.182 81 Y CB -0.013 38.516 38.460 0.114 0.000 0.983 81 Y HN 0.698 nan 8.280 nan 0.000 0.524 82 C N 0.212 119.552 119.300 0.067 0.000 2.422 82 C HA -0.131 4.430 4.460 0.169 0.000 0.286 82 C C 1.779 176.786 174.990 0.028 0.000 1.412 82 C CA 0.663 59.759 59.018 0.129 0.000 1.786 82 C CB -1.125 26.805 27.740 0.315 0.000 1.835 82 C HN 0.490 nan 8.230 nan 0.000 0.533 83 D N 1.632 121.976 120.400 -0.093 0.000 2.378 83 D HA -0.054 4.687 4.640 0.169 0.000 0.227 83 D C 2.064 178.005 176.300 -0.597 0.000 1.012 83 D CA 1.186 55.083 54.000 -0.171 0.000 0.905 83 D CB -0.276 40.547 40.800 0.040 0.000 0.895 83 D HN 0.685 nan 8.370 nan 0.000 0.532 84 S N -1.462 113.589 115.700 -1.081 0.000 2.489 84 S HA -0.060 4.511 4.470 0.169 0.000 0.228 84 S C 1.784 176.054 174.600 -0.549 0.000 0.995 84 S CA 0.236 57.698 58.200 -1.231 0.000 0.934 84 S CB -0.061 62.266 63.200 -1.456 0.000 0.771 84 S HN 0.317 nan 8.310 nan 0.000 0.522 85 C N -0.202 118.829 119.300 -0.448 0.000 3.276 85 C HA 0.440 5.002 4.460 0.169 0.000 0.512 85 C C 0.752 175.453 174.990 -0.482 0.000 1.376 85 C CA -0.492 58.267 59.018 -0.431 0.000 2.319 85 C CB -0.428 27.012 27.740 -0.500 0.000 3.330 85 C HN 0.559 nan 8.230 nan 0.000 0.596 86 H N 0.115 119.035 119.070 -0.250 0.000 2.693 86 H HA 0.419 5.079 4.556 0.173 0.000 0.348 86 H C -0.401 174.697 175.328 -0.383 0.000 1.222 86 H CA -0.115 55.681 56.048 -0.420 0.000 1.270 86 H CB 1.310 30.667 29.762 -0.676 0.000 1.798 86 H HN -0.038 nan 8.280 nan 0.000 0.592 87 S N 1.153 116.618 115.700 -0.391 0.000 2.558 87 S HA 0.199 4.771 4.470 0.169 0.000 0.238 87 S C -0.420 173.896 174.600 -0.473 0.000 1.183 87 S CA -0.459 57.556 58.200 -0.309 0.000 1.185 87 S CB -0.528 62.535 63.200 -0.227 0.000 1.003 87 S HN 0.235 nan 8.310 nan 0.000 0.478 88 F N 2.414 122.026 119.950 -0.564 0.000 2.545 88 F HA 0.108 4.738 4.527 0.173 0.000 0.348 88 F C 1.122 176.283 175.800 -1.064 0.000 1.163 88 F CA -0.916 56.384 58.000 -1.167 0.000 1.331 88 F CB 0.226 38.144 39.000 -1.804 0.000 1.138 88 F HN 0.123 nan 8.300 nan 0.000 0.602 89 D N 2.266 122.293 120.400 -0.621 0.000 2.349 89 D HA 0.121 4.862 4.640 0.169 0.000 0.266 89 D C -1.116 175.045 176.300 -0.232 0.000 1.293 89 D CA 0.336 54.197 54.000 -0.231 0.000 0.926 89 D CB -0.375 40.434 40.800 0.016 0.000 1.090 89 D HN 0.086 nan 8.370 nan 0.000 0.502 90 F N 2.225 122.225 119.950 0.082 0.000 2.480 90 F HA 0.355 4.983 4.527 0.168 0.000 0.329 90 F C 0.992 176.833 175.800 0.069 0.000 1.091 90 F CA -1.101 56.947 58.000 0.080 0.000 0.972 90 F CB 1.432 40.464 39.000 0.052 0.000 1.150 90 F HN 0.309 nan 8.300 nan 0.000 0.467 91 N N 3.592 122.490 118.700 0.329 0.000 2.990 91 N HA 0.221 5.063 4.740 0.169 0.000 0.288 91 N C -0.851 174.717 175.510 0.097 0.000 1.624 91 N CA -0.152 52.997 53.050 0.165 0.000 0.961 91 N CB 0.337 38.900 38.487 0.127 0.000 1.259 91 N HN 0.566 nan 8.380 nan 0.000 0.489 92 M N 2.371 122.017 119.600 0.076 0.000 2.200 92 M HA 0.309 4.891 4.480 0.169 0.000 0.355 92 M C -2.218 174.060 176.300 -0.036 0.000 1.283 92 M CA -1.409 53.903 55.300 0.019 0.000 1.124 92 M CB 0.788 33.371 32.600 -0.028 0.000 1.625 92 M HN 0.148 nan 8.290 nan 0.000 0.463 93 P HA 0.034 nan 4.420 nan 0.000 0.267 93 P C -1.205 175.901 177.300 -0.324 0.000 1.205 93 P CA 0.343 63.195 63.100 -0.414 0.000 0.765 93 P CB 0.021 31.448 31.700 -0.456 0.000 0.828 94 Y N -1.135 119.193 120.300 0.046 0.000 4.490 94 Y HA -0.234 4.417 4.550 0.169 0.000 0.233 94 Y C 1.093 177.035 175.900 0.070 0.000 1.101 94 Y CA 0.373 58.510 58.100 0.062 0.000 2.010 94 Y CB -2.670 35.833 38.460 0.073 0.000 1.622 94 Y HN 0.528 nan 8.280 nan 0.000 0.675 95 A N 1.278 124.145 122.820 0.079 0.000 2.429 95 A HA 0.522 4.944 4.320 0.169 0.000 0.242 95 A C 0.738 178.377 177.584 0.092 0.000 1.088 95 A CA 0.626 52.715 52.037 0.087 0.000 0.784 95 A CB 0.443 19.483 19.000 0.067 0.000 1.038 95 A HN 0.455 nan 8.150 nan 0.000 0.501 96 K N 0.141 120.593 120.400 0.086 0.000 2.532 96 K HA 0.506 4.927 4.320 0.169 0.000 0.265 96 K C -0.961 175.685 176.600 0.077 0.000 0.948 96 K CA -0.910 55.418 56.287 0.068 0.000 0.842 96 K CB 1.420 33.947 32.500 0.045 0.000 1.392 96 K HN 0.574 nan 8.250 nan 0.000 0.436 97 K N 2.887 123.326 120.400 0.065 0.000 2.416 97 K HA -0.019 4.403 4.320 0.169 0.000 0.283 97 K C -0.351 176.313 176.600 0.106 0.000 1.037 97 K CA -0.619 55.726 56.287 0.097 0.000 0.995 97 K CB 0.508 33.048 32.500 0.068 0.000 0.938 97 K HN 0.656 nan 8.250 nan 0.000 0.475 98 W N 6.958 128.264 121.300 0.010 0.000 2.560 98 W HA -0.062 4.701 4.660 0.172 0.000 0.335 98 W C -1.356 175.152 176.519 -0.019 0.000 1.147 98 W CA 0.337 57.674 57.345 -0.013 0.000 1.277 98 W CB 0.243 29.686 29.460 -0.029 0.000 1.152 98 W HN 0.454 nan 8.180 nan 0.000 0.561 99 L N 7.597 128.323 121.223 -0.830 0.000 2.639 99 L HA 0.196 4.638 4.340 0.169 0.000 0.264 99 L C -0.770 175.652 176.870 -0.748 0.000 0.948 99 L CA -0.721 53.787 54.840 -0.553 0.000 0.912 99 L CB 1.787 43.694 42.059 -0.252 0.000 1.294 99 L HN 0.491 nan 8.230 nan 0.000 0.412 100 R N 2.724 122.918 120.500 -0.510 0.000 2.207 100 R HA 0.440 4.882 4.340 0.169 0.000 0.334 100 R C -1.298 174.902 176.300 -0.167 0.000 1.013 100 R CA -0.054 55.843 56.100 -0.338 0.000 0.858 100 R CB 0.787 31.049 30.300 -0.065 0.000 1.094 100 R HN 0.524 nan 8.270 nan 0.000 0.457 101 D N 2.492 122.794 120.400 -0.163 0.000 2.358 101 D HA 0.146 4.888 4.640 0.169 0.000 0.253 101 D C -1.492 174.762 176.300 -0.077 0.000 1.288 101 D CA -0.268 53.676 54.000 -0.094 0.000 0.950 101 D CB 0.756 41.504 40.800 -0.087 0.000 1.197 101 D HN 0.614 nan 8.370 nan 0.000 0.550 102 E N 3.560 123.730 120.200 -0.050 0.000 2.158 102 E HA 0.479 4.930 4.350 0.169 0.000 0.271 102 E C -2.245 174.337 176.600 -0.031 0.000 0.911 102 E CA -2.216 54.158 56.400 -0.042 0.000 0.767 102 E CB 1.232 30.916 29.700 -0.025 0.000 1.120 102 E HN 0.178 nan 8.360 nan 0.000 0.405 103 P HA 0.006 nan 4.420 nan 0.000 0.268 103 P C -0.590 176.701 177.300 -0.016 0.000 1.208 103 P CA -0.067 63.020 63.100 -0.021 0.000 0.777 103 P CB 0.533 32.224 31.700 -0.016 0.000 0.875 104 T N -0.957 113.589 114.554 -0.014 0.000 2.874 104 T HA 0.232 4.683 4.350 0.169 0.000 0.281 104 T C 1.496 176.190 174.700 -0.010 0.000 0.994 104 T CA -0.734 61.356 62.100 -0.016 0.000 1.015 104 T CB 0.385 69.240 68.868 -0.023 0.000 1.028 104 T HN 0.067 nan 8.240 nan 0.000 0.523 105 I N 1.054 121.616 120.570 -0.012 0.000 2.151 105 I HA -0.183 4.088 4.170 0.169 0.000 0.243 105 I C 2.991 179.104 176.117 -0.006 0.000 1.080 105 I CA 1.929 63.227 61.300 -0.005 0.000 1.339 105 I CB -2.202 35.790 38.000 -0.014 0.000 1.039 105 I HN 0.897 nan 8.210 nan 0.000 0.409 106 A N 0.547 123.356 122.820 -0.018 0.000 1.908 106 A HA -0.234 4.188 4.320 0.169 0.000 0.218 106 A C 2.248 179.824 177.584 -0.013 0.000 1.181 106 A CA 1.840 53.865 52.037 -0.020 0.000 0.627 106 A CB -0.741 18.242 19.000 -0.028 0.000 0.818 106 A HN 0.516 nan 8.150 nan 0.000 0.445 107 E N -0.134 120.060 120.200 -0.009 0.000 2.153 107 E HA -0.125 4.326 4.350 0.169 0.000 0.194 107 E C 1.624 178.230 176.600 0.010 0.000 0.988 107 E CA 1.005 57.402 56.400 -0.004 0.000 0.811 107 E CB -0.289 29.407 29.700 -0.006 0.000 0.746 107 E HN 0.636 nan 8.360 nan 0.000 0.466 108 L N 0.418 121.655 121.223 0.023 0.000 2.551 108 L HA -0.021 4.421 4.340 0.169 0.000 0.228 108 L C 2.332 179.223 176.870 0.034 0.000 1.153 108 L CA 0.091 54.967 54.840 0.061 0.000 0.851 108 L CB -0.418 41.704 42.059 0.106 0.000 0.959 108 L HN 0.155 nan 8.230 nan 0.000 0.451 109 A N 1.535 124.355 122.820 0.001 0.000 1.986 109 A HA -0.245 4.177 4.320 0.169 0.000 0.220 109 A C 2.380 179.951 177.584 -0.022 0.000 1.171 109 A CA 1.984 54.008 52.037 -0.022 0.000 0.640 109 A CB -0.432 18.553 19.000 -0.024 0.000 0.811 109 A HN 0.556 nan 8.150 nan 0.000 0.451 110 K N -0.509 119.888 120.400 -0.005 0.000 2.280 110 K HA -0.145 4.277 4.320 0.169 0.000 0.202 110 K C -0.519 176.079 176.600 -0.004 0.000 1.047 110 K CA 1.485 57.770 56.287 -0.004 0.000 0.942 110 K CB -0.327 32.176 32.500 0.005 0.000 0.739 110 K HN 0.237 nan 8.250 nan 0.000 0.457 111 D N 1.649 122.049 120.400 -0.000 0.000 2.870 111 D HA 0.031 4.773 4.640 0.169 0.000 0.241 111 D C 0.465 176.694 176.300 -0.118 0.000 1.234 111 D CA 0.048 54.042 54.000 -0.010 0.000 0.844 111 D CB 0.906 41.769 40.800 0.104 0.000 1.051 111 D HN 0.088 nan 8.370 nan 0.000 0.469 112 K N -0.529 119.815 120.400 -0.092 0.000 2.288 112 K HA -0.072 4.349 4.320 0.169 0.000 0.201 112 K C 2.284 178.824 176.600 -0.101 0.000 1.048 112 K CA 0.724 56.944 56.287 -0.112 0.000 0.956 112 K CB -0.159 32.294 32.500 -0.079 0.000 0.746 112 K HN 0.357 nan 8.250 nan 0.000 0.461 113 S N 1.040 116.700 115.700 -0.066 0.000 2.345 113 S HA -0.169 4.402 4.470 0.169 0.000 0.219 113 S C 2.096 176.664 174.600 -0.055 0.000 1.031 113 S CA 1.570 59.742 58.200 -0.046 0.000 0.984 113 S CB -0.231 62.958 63.200 -0.019 0.000 0.874 113 S HN 0.544 nan 8.310 nan 0.000 0.451 114 E N 0.386 120.553 120.200 -0.056 0.000 2.077 114 E HA -0.099 4.352 4.350 0.169 0.000 0.193 114 E C 2.488 178.971 176.600 -0.195 0.000 0.989 114 E CA 0.974 57.348 56.400 -0.043 0.000 0.800 114 E CB -0.020 29.721 29.700 0.069 0.000 0.746 114 E HN 0.512 nan 8.360 nan 0.000 0.452 115 R N -0.015 120.247 120.500 -0.396 0.000 2.066 115 R HA -0.143 4.299 4.340 0.169 0.000 0.232 115 R C 2.527 178.690 176.300 -0.230 0.000 1.131 115 R CA 1.656 57.467 56.100 -0.482 0.000 0.955 115 R CB -0.186 29.790 30.300 -0.540 0.000 0.851 115 R HN 0.217 nan 8.270 nan 0.000 0.432 116 Q N 0.001 119.703 119.800 -0.164 0.000 2.061 116 Q HA -0.155 4.286 4.340 0.169 0.000 0.204 116 Q C 2.197 178.159 176.000 -0.064 0.000 0.984 116 Q CA 1.818 57.555 55.803 -0.109 0.000 0.846 116 Q CB -0.191 28.499 28.738 -0.079 0.000 0.902 116 Q HN 0.384 nan 8.270 nan 0.000 0.421 117 A N 0.802 123.601 122.820 -0.036 0.000 1.933 117 A HA -0.126 4.296 4.320 0.169 0.000 0.218 117 A C 2.246 179.868 177.584 0.063 0.000 1.175 117 A CA 1.560 53.608 52.037 0.018 0.000 0.628 117 A CB -0.748 18.275 19.000 0.038 0.000 0.814 117 A HN 0.413 nan 8.150 nan 0.000 0.444 118 A N -0.358 122.498 122.820 0.060 0.000 1.898 118 A HA 0.019 4.441 4.320 0.169 0.000 0.216 118 A C 2.132 179.839 177.584 0.205 0.000 1.181 118 A CA 1.370 53.517 52.037 0.184 0.000 0.620 118 A CB -0.484 18.645 19.000 0.215 0.000 0.819 118 A HN 0.460 nan 8.150 nan 0.000 0.442 119 L N -1.034 120.179 121.223 -0.017 0.000 2.156 119 L HA -0.114 4.328 4.340 0.169 0.000 0.208 119 L C 2.940 179.728 176.870 -0.136 0.000 1.095 119 L CA 0.951 55.633 54.840 -0.263 0.000 0.770 119 L CB -0.457 41.427 42.059 -0.293 0.000 0.914 119 L HN 0.452 nan 8.230 nan 0.000 0.439 120 A N -0.606 122.207 122.820 -0.012 0.000 2.066 120 A HA -0.003 4.419 4.320 0.169 0.000 0.218 120 A C 1.437 179.108 177.584 0.144 0.000 1.157 120 A CA 0.387 52.447 52.037 0.040 0.000 0.670 120 A CB -0.241 18.771 19.000 0.020 0.000 0.804 120 A HN 0.386 nan 8.150 nan 0.000 0.453 121 S N -0.252 115.587 115.700 0.231 0.000 2.634 121 S HA 0.549 5.121 4.470 0.169 0.000 0.261 121 S C 0.598 175.455 174.600 0.429 0.000 1.271 121 S CA -0.309 58.050 58.200 0.265 0.000 0.985 121 S CB 0.765 64.105 63.200 0.233 0.000 0.968 121 S HN 0.731 nan 8.310 nan 0.000 0.568 122 A N 2.223 125.184 122.820 0.236 0.000 2.466 122 A HA 0.430 4.852 4.320 0.169 0.000 0.238 122 A C -2.177 175.334 177.584 -0.121 0.000 1.074 122 A CA -1.234 50.885 52.037 0.136 0.000 0.774 122 A CB -0.895 18.108 19.000 0.005 0.000 1.015 122 A HN 0.590 nan 8.150 nan 0.000 0.498 123 P HA -0.082 nan 4.420 nan 0.000 0.265 123 P C 0.415 177.425 177.300 -0.484 0.000 1.187 123 P CA 0.374 62.722 63.100 -1.254 0.000 0.766 123 P CB 0.310 31.335 31.700 -1.126 0.000 0.820 124 H N 2.186 121.028 119.070 -0.380 0.000 2.395 124 H HA -0.024 4.634 4.556 0.170 0.000 0.299 124 H C -0.268 174.935 175.328 -0.209 0.000 1.070 124 H CA 1.403 57.310 56.048 -0.235 0.000 1.356 124 H CB 0.393 29.986 29.762 -0.281 0.000 1.401 124 H HN 0.461 nan 8.280 nan 0.000 0.524 125 D N -1.179 119.212 120.400 -0.016 0.000 2.531 125 D HA 0.319 5.061 4.640 0.169 0.000 0.244 125 D C -0.962 175.281 176.300 -0.095 0.000 1.090 125 D CA -0.504 53.477 54.000 -0.032 0.000 0.989 125 D CB 2.308 43.156 40.800 0.081 0.000 1.433 125 D HN -0.117 nan 8.370 nan 0.000 0.492 126 T N 0.629 115.143 114.554 -0.066 0.000 2.890 126 T HA 0.599 5.051 4.350 0.169 0.000 0.295 126 T C -0.714 173.983 174.700 -0.005 0.000 0.993 126 T CA -0.566 61.502 62.100 -0.054 0.000 0.979 126 T CB 0.808 69.639 68.868 -0.062 0.000 0.967 126 T HN 0.326 nan 8.240 nan 0.000 0.441 127 V N 0.735 120.663 119.914 0.023 0.000 3.105 127 V HA 0.671 4.892 4.120 0.169 0.000 0.311 127 V C -0.109 176.018 176.094 0.055 0.000 1.287 127 V CA -0.793 61.530 62.300 0.038 0.000 1.066 127 V CB 1.934 33.785 31.823 0.046 0.000 1.105 127 V HN 0.549 nan 8.190 nan 0.000 0.462 128 D N -0.010 120.425 120.400 0.059 0.000 2.201 128 D HA 0.188 4.930 4.640 0.169 0.000 0.209 128 D C 0.341 176.700 176.300 0.098 0.000 0.961 128 D CA 1.358 55.404 54.000 0.076 0.000 0.861 128 D CB 0.882 41.721 40.800 0.065 0.000 0.997 128 D HN 0.369 nan 8.370 nan 0.000 0.486 129 V N 1.505 121.468 119.914 0.081 0.000 2.686 129 V HA 0.285 4.507 4.120 0.169 0.000 0.306 129 V C -0.329 175.811 176.094 0.076 0.000 1.065 129 V CA -0.849 61.504 62.300 0.087 0.000 0.894 129 V CB 2.891 34.753 31.823 0.065 0.000 1.004 129 V HN -0.230 nan 8.190 nan 0.000 0.424 130 V N 5.018 124.983 119.914 0.085 0.000 2.417 130 V HA 0.519 4.740 4.120 0.169 0.000 0.291 130 V C -0.250 175.878 176.094 0.056 0.000 1.024 130 V CA -0.604 61.737 62.300 0.069 0.000 0.861 130 V CB 1.885 33.754 31.823 0.077 0.000 0.985 130 V HN 0.607 nan 8.190 nan 0.000 0.436 131 V N 5.688 125.620 119.914 0.031 0.000 2.384 131 V HA 0.378 4.600 4.120 0.169 0.000 0.287 131 V C -0.082 176.009 176.094 -0.004 0.000 1.020 131 V CA -0.609 61.701 62.300 0.017 0.000 0.850 131 V CB 1.919 33.741 31.823 -0.002 0.000 0.987 131 V HN 0.623 nan 8.190 nan 0.000 0.436 132 V N 4.416 124.335 119.914 0.007 0.000 2.368 132 V HA 0.834 5.056 4.120 0.169 0.000 0.266 132 V C 0.660 176.744 176.094 -0.016 0.000 1.045 132 V CA 0.396 62.694 62.300 -0.004 0.000 0.899 132 V CB 0.526 32.354 31.823 0.009 0.000 1.006 132 V HN 1.269 nan 8.190 nan 0.000 0.470 133 G N 3.772 112.547 108.800 -0.042 0.000 3.226 133 G HA2 -0.037 4.025 3.960 0.169 0.000 0.685 133 G HA3 -0.037 4.025 3.960 0.169 0.000 0.685 133 G C -0.048 174.793 174.900 -0.099 0.000 1.207 133 G CA -0.282 44.793 45.100 -0.041 0.000 0.877 133 G HN 1.262 nan 8.290 nan 0.000 0.585 134 S N 1.419 117.047 115.700 -0.121 0.000 2.602 134 S HA 0.587 5.159 4.470 0.169 0.000 0.246 134 S C 1.359 175.983 174.600 0.041 0.000 1.009 134 S CA 0.730 58.789 58.200 -0.236 0.000 1.052 134 S CB 0.520 63.572 63.200 -0.248 0.000 0.778 134 S HN 1.788 nan 8.310 nan 0.000 0.455 135 G N 1.194 110.039 108.800 0.074 0.000 2.582 135 G HA2 0.491 4.553 3.960 0.169 0.000 0.232 135 G HA3 0.491 4.553 3.960 0.169 0.000 0.232 135 G C 0.971 176.008 174.900 0.229 0.000 1.458 135 G CA -0.260 44.925 45.100 0.142 0.000 1.062 135 G HN 0.428 nan 8.290 nan 0.000 0.566 136 G N -0.510 108.397 108.800 0.179 0.000 2.408 136 G HA2 0.175 4.236 3.960 0.169 0.000 0.215 136 G HA3 0.175 4.236 3.960 0.169 0.000 0.215 136 G C 1.861 176.890 174.900 0.216 0.000 1.156 136 G CA 1.616 46.834 45.100 0.197 0.000 0.793 136 G HN 0.829 nan 8.290 nan 0.000 0.535 137 A N 0.807 123.735 122.820 0.179 0.000 1.929 137 A HA 0.260 4.681 4.320 0.169 0.000 0.216 137 A C 2.617 180.295 177.584 0.156 0.000 1.176 137 A CA 1.860 54.002 52.037 0.176 0.000 0.628 137 A CB -0.794 18.296 19.000 0.151 0.000 0.816 137 A HN 0.430 nan 8.150 nan 0.000 0.444 138 G N -1.205 107.661 108.800 0.111 0.000 2.404 138 G HA2 -0.100 3.962 3.960 0.169 0.000 0.215 138 G HA3 -0.100 3.962 3.960 0.169 0.000 0.215 138 G C 1.347 176.267 174.900 0.034 0.000 1.174 138 G CA 0.962 46.076 45.100 0.024 0.000 0.780 138 G HN 0.371 nan 8.290 nan 0.000 0.537 139 F N 1.960 121.967 119.950 0.094 0.000 2.102 139 F HA -0.065 4.562 4.527 0.167 0.000 0.298 139 F C 3.152 179.032 175.800 0.132 0.000 1.105 139 F CA 1.591 59.647 58.000 0.093 0.000 1.239 139 F CB -0.436 38.608 39.000 0.072 0.000 0.991 139 F HN 0.083 nan 8.300 nan 0.000 0.474 140 S N -0.101 115.824 115.700 0.374 0.000 2.370 140 S HA -0.219 4.352 4.470 0.169 0.000 0.226 140 S C 2.323 177.146 174.600 0.372 0.000 1.033 140 S CA 1.122 59.609 58.200 0.477 0.000 1.011 140 S CB -0.786 62.724 63.200 0.516 0.000 0.852 140 S HN 0.384 nan 8.310 nan 0.000 0.457 141 A N 1.492 124.442 122.820 0.217 0.000 1.898 141 A HA 0.215 4.636 4.320 0.169 0.000 0.216 141 A C 2.362 180.006 177.584 0.100 0.000 1.181 141 A CA 1.545 53.648 52.037 0.111 0.000 0.620 141 A CB -1.059 17.980 19.000 0.065 0.000 0.819 141 A HN 0.503 nan 8.150 nan 0.000 0.442 142 A N 0.078 122.966 122.820 0.113 0.000 1.877 142 A HA -0.096 4.326 4.320 0.169 0.000 0.216 142 A C 2.127 179.790 177.584 0.132 0.000 1.186 142 A CA 1.561 53.653 52.037 0.092 0.000 0.620 142 A CB -0.622 18.416 19.000 0.063 0.000 0.822 142 A HN 0.488 nan 8.150 nan 0.000 0.443 143 I N 0.602 121.299 120.570 0.213 0.000 2.142 143 I HA -0.280 3.992 4.170 0.169 0.000 0.240 143 I C 2.983 179.240 176.117 0.234 0.000 1.078 143 I CA 1.761 63.209 61.300 0.246 0.000 1.343 143 I CB -0.318 37.880 38.000 0.331 0.000 1.046 143 I HN 0.529 nan 8.210 nan 0.000 0.405 144 S N 1.230 117.068 115.700 0.230 0.000 2.382 144 S HA -0.150 4.421 4.470 0.169 0.000 0.228 144 S C 2.206 176.818 174.600 0.020 0.000 1.027 144 S CA 0.909 59.146 58.200 0.061 0.000 0.991 144 S CB -0.619 62.492 63.200 -0.147 0.000 0.823 144 S HN 0.407 nan 8.310 nan 0.000 0.469 145 A N 1.988 124.821 122.820 0.021 0.000 1.873 145 A HA -0.002 4.419 4.320 0.169 0.000 0.215 145 A C 2.458 180.060 177.584 0.031 0.000 1.186 145 A CA 2.029 54.070 52.037 0.006 0.000 0.616 145 A CB -1.751 17.252 19.000 0.004 0.000 0.823 145 A HN 0.581 nan 8.150 nan 0.000 0.442 146 T N 0.592 115.178 114.554 0.054 0.000 2.665 146 T HA -0.170 4.281 4.350 0.169 0.000 0.268 146 T C 1.357 176.087 174.700 0.049 0.000 1.035 146 T CA 1.770 63.902 62.100 0.053 0.000 1.151 146 T CB -0.511 68.396 68.868 0.066 0.000 0.862 146 T HN 0.451 nan 8.240 nan 0.000 0.438 147 D N 0.795 121.234 120.400 0.064 0.000 2.312 147 D HA 0.043 4.785 4.640 0.169 0.000 0.211 147 D C 1.782 178.099 176.300 0.029 0.000 0.964 147 D CA 0.491 54.526 54.000 0.059 0.000 0.877 147 D CB -0.229 40.630 40.800 0.098 0.000 0.924 147 D HN 0.256 nan 8.370 nan 0.000 0.515 148 S N -0.771 114.938 115.700 0.015 0.000 2.634 148 S HA 0.285 4.856 4.470 0.169 0.000 0.221 148 S C 1.261 175.867 174.600 0.009 0.000 0.952 148 S CA 0.378 58.579 58.200 0.001 0.000 0.930 148 S CB 0.381 63.570 63.200 -0.017 0.000 0.780 148 S HN 0.400 nan 8.310 nan 0.000 0.498 149 G N 1.436 110.247 108.800 0.018 0.000 2.225 149 G HA2 -0.118 3.943 3.960 0.169 0.000 0.264 149 G HA3 -0.118 3.943 3.960 0.169 0.000 0.264 149 G C -0.025 174.888 174.900 0.021 0.000 1.060 149 G CA 0.067 45.178 45.100 0.018 0.000 0.833 149 G HN 0.796 nan 8.290 nan 0.000 0.498 150 A N -0.741 122.094 122.820 0.025 0.000 2.337 150 A HA 0.901 5.323 4.320 0.169 0.000 0.331 150 A C 0.110 177.714 177.584 0.033 0.000 1.137 150 A CA -0.295 51.761 52.037 0.031 0.000 0.807 150 A CB 1.394 20.413 19.000 0.033 0.000 1.250 150 A HN 0.908 nan 8.150 nan 0.000 0.468 151 K N 1.155 121.577 120.400 0.035 0.000 2.213 151 K HA 0.588 5.009 4.320 0.169 0.000 0.270 151 K C -1.272 175.353 176.600 0.042 0.000 1.002 151 K CA -0.101 56.207 56.287 0.035 0.000 0.868 151 K CB 1.011 33.529 32.500 0.030 0.000 1.093 151 K HN 0.384 nan 8.250 nan 0.000 0.454 152 V N 5.578 125.517 119.914 0.042 0.000 2.815 152 V HA 0.548 4.770 4.120 0.169 0.000 0.314 152 V C -0.222 175.898 176.094 0.044 0.000 1.064 152 V CA -0.901 61.425 62.300 0.044 0.000 0.952 152 V CB 1.762 33.610 31.823 0.042 0.000 1.020 152 V HN 0.720 nan 8.190 nan 0.000 0.439 153 I N 4.052 124.650 120.570 0.046 0.000 2.436 153 I HA 0.445 4.717 4.170 0.169 0.000 0.289 153 I C -1.073 175.060 176.117 0.026 0.000 1.010 153 I CA -0.600 60.729 61.300 0.048 0.000 1.098 153 I CB 1.826 39.868 38.000 0.071 0.000 1.266 153 I HN 0.394 nan 8.210 nan 0.000 0.434 154 L N 8.975 130.200 121.223 0.004 0.000 2.305 154 L HA 0.664 5.105 4.340 0.169 0.000 0.284 154 L C -0.602 176.242 176.870 -0.044 0.000 1.013 154 L CA -0.268 54.542 54.840 -0.049 0.000 0.819 154 L CB 1.195 43.171 42.059 -0.137 0.000 1.227 154 L HN 0.508 nan 8.230 nan 0.000 0.417 155 I N 1.489 122.035 120.570 -0.040 0.000 2.530 155 I HA 0.839 5.110 4.170 0.169 0.000 0.297 155 I C -0.999 175.096 176.117 -0.037 0.000 1.011 155 I CA -0.628 60.661 61.300 -0.019 0.000 1.107 155 I CB 2.033 40.030 38.000 -0.005 0.000 1.285 155 I HN 0.714 nan 8.210 nan 0.000 0.436 156 E N 4.739 124.929 120.200 -0.016 0.000 2.260 156 E HA 0.270 4.722 4.350 0.169 0.000 0.266 156 E C 0.035 176.642 176.600 0.012 0.000 0.887 156 E CA -0.848 55.545 56.400 -0.012 0.000 0.777 156 E CB 1.941 31.634 29.700 -0.012 0.000 1.205 156 E HN 0.763 nan 8.360 nan 0.000 0.414 157 K N 3.056 123.464 120.400 0.013 0.000 2.211 157 K HA 0.045 4.467 4.320 0.169 0.000 0.203 157 K C 0.307 176.938 176.600 0.052 0.000 1.050 157 K CA 0.547 56.846 56.287 0.019 0.000 0.945 157 K CB 0.064 32.571 32.500 0.012 0.000 0.732 157 K HN 0.365 nan 8.250 nan 0.000 0.451 158 E N 1.305 121.550 120.200 0.075 0.000 2.421 158 E HA 0.027 4.478 4.350 0.169 0.000 0.253 158 E C -1.705 174.957 176.600 0.104 0.000 1.277 158 E CA -1.869 54.608 56.400 0.128 0.000 0.968 158 E CB 0.143 29.924 29.700 0.135 0.000 1.040 158 E HN 0.065 nan 8.360 nan 0.000 0.512 159 P HA -0.006 nan 4.420 nan 0.000 0.230 159 P C 0.448 177.751 177.300 0.006 0.000 1.168 159 P CA 0.645 63.799 63.100 0.091 0.000 0.793 159 P CB 0.313 32.093 31.700 0.133 0.000 0.851 160 V N -1.950 117.912 119.914 -0.086 0.000 2.864 160 V HA 0.554 4.775 4.120 0.169 0.000 0.314 160 V C 0.448 176.476 176.094 -0.110 0.000 1.073 160 V CA -1.771 60.445 62.300 -0.139 0.000 0.956 160 V CB 1.905 33.551 31.823 -0.294 0.000 1.023 160 V HN -0.016 nan 8.190 nan 0.000 0.435 161 I N 0.759 121.283 120.570 -0.077 0.000 3.276 161 I HA 0.856 5.128 4.170 0.169 0.000 0.306 161 I C 1.292 177.381 176.117 -0.047 0.000 1.060 161 I CA 0.278 61.584 61.300 0.010 0.000 1.133 161 I CB 0.923 39.033 38.000 0.183 0.000 1.473 161 I HN 1.346 nan 8.210 nan 0.000 0.649 162 G N 0.593 109.443 108.800 0.083 0.000 2.234 162 G HA2 -0.030 4.032 3.960 0.169 0.000 0.235 162 G HA3 -0.030 4.032 3.960 0.169 0.000 0.235 162 G C 0.973 175.869 174.900 -0.007 0.000 0.997 162 G CA 0.182 45.306 45.100 0.039 0.000 0.623 162 G HN 2.170 nan 8.290 nan 0.000 0.514 163 G N 0.598 109.379 108.800 -0.032 0.000 2.581 163 G HA2 -0.349 3.713 3.960 0.169 0.000 0.291 163 G HA3 -0.349 3.713 3.960 0.169 0.000 0.291 163 G C 0.797 175.678 174.900 -0.031 0.000 1.277 163 G CA 0.871 45.965 45.100 -0.012 0.000 0.959 163 G HN 1.018 nan 8.290 nan 0.000 0.554 164 N N 0.821 119.516 118.700 -0.008 0.000 2.396 164 N HA 0.057 4.899 4.740 0.169 0.000 0.180 164 N C 2.571 178.087 175.510 0.010 0.000 1.028 164 N CA 1.671 54.718 53.050 -0.006 0.000 0.893 164 N CB -0.540 37.937 38.487 -0.017 0.000 0.967 164 N HN 0.847 nan 8.380 nan 0.000 0.440 165 A N 2.082 124.917 122.820 0.025 0.000 1.940 165 A HA -0.206 4.215 4.320 0.169 0.000 0.219 165 A C 2.009 179.613 177.584 0.033 0.000 1.176 165 A CA 1.625 53.690 52.037 0.047 0.000 0.631 165 A CB -0.426 18.619 19.000 0.074 0.000 0.814 165 A HN 0.526 nan 8.150 nan 0.000 0.446 166 K N -0.115 120.282 120.400 -0.005 0.000 2.504 166 K HA 0.119 4.541 4.320 0.169 0.000 0.195 166 K C 1.092 177.702 176.600 0.017 0.000 1.036 166 K CA 1.063 57.337 56.287 -0.022 0.000 0.984 166 K CB -0.344 32.086 32.500 -0.116 0.000 0.788 166 K HN 0.457 nan 8.250 nan 0.000 0.488 167 L N 0.920 122.163 121.223 0.032 0.000 2.567 167 L HA 0.230 4.671 4.340 0.169 0.000 0.225 167 L C 0.944 177.866 176.870 0.088 0.000 1.119 167 L CA -0.540 54.343 54.840 0.072 0.000 0.871 167 L CB -0.071 42.028 42.059 0.068 0.000 1.036 167 L HN 0.174 nan 8.230 nan 0.000 0.459 168 A N 0.055 122.925 122.820 0.082 0.000 2.445 168 A HA 0.541 4.962 4.320 0.169 0.000 0.242 168 A C 0.761 178.400 177.584 0.091 0.000 1.075 168 A CA 0.675 52.770 52.037 0.097 0.000 0.777 168 A CB 0.681 19.737 19.000 0.093 0.000 1.013 168 A HN 0.291 nan 8.150 nan 0.000 0.493 169 A N 2.002 124.882 122.820 0.099 0.000 1.976 169 A HA 0.512 4.934 4.320 0.169 0.000 0.199 169 A C 2.021 179.649 177.584 0.073 0.000 2.152 169 A CA 0.960 53.047 52.037 0.082 0.000 1.086 169 A CB -0.971 18.090 19.000 0.102 0.000 1.181 169 A HN 1.403 nan 8.150 nan 0.000 0.642 170 G N -0.677 108.173 108.800 0.083 0.000 2.442 170 G HA2 0.350 4.411 3.960 0.169 0.000 0.219 170 G HA3 0.350 4.411 3.960 0.169 0.000 0.219 170 G C 0.923 175.861 174.900 0.063 0.000 1.141 170 G CA 1.438 46.577 45.100 0.065 0.000 0.763 170 G HN 1.901 nan 8.290 nan 0.000 0.554 171 G N -1.673 107.175 108.800 0.080 0.000 2.369 171 G HA2 0.319 4.380 3.960 0.169 0.000 0.293 171 G HA3 0.319 4.380 3.960 0.169 0.000 0.293 171 G C -1.038 173.928 174.900 0.109 0.000 1.301 171 G CA -0.204 44.954 45.100 0.096 0.000 0.913 171 G HN 0.600 nan 8.290 nan 0.000 0.540 172 M N 1.483 121.169 119.600 0.142 0.000 2.043 172 M HA 0.452 5.033 4.480 0.169 0.000 0.322 172 M C -0.716 175.677 176.300 0.156 0.000 0.962 172 M CA -0.870 54.507 55.300 0.129 0.000 0.927 172 M CB 0.716 33.380 32.600 0.106 0.000 1.466 172 M HN 0.431 nan 8.290 nan 0.000 0.412 173 N N 3.908 122.691 118.700 0.138 0.000 2.468 173 N HA 0.447 5.288 4.740 0.169 0.000 0.265 173 N C -0.985 174.598 175.510 0.122 0.000 1.199 173 N CA 0.187 53.336 53.050 0.165 0.000 0.928 173 N CB 1.136 39.697 38.487 0.123 0.000 1.059 173 N HN 0.721 nan 8.380 nan 0.000 0.467 174 A N 0.849 123.751 122.820 0.135 0.000 2.475 174 A HA 0.883 5.305 4.320 0.169 0.000 0.301 174 A C -1.185 176.529 177.584 0.217 0.000 1.059 174 A CA -0.690 51.373 52.037 0.044 0.000 0.710 174 A CB 1.555 20.393 19.000 -0.270 0.000 1.288 174 A HN 0.640 nan 8.150 nan 0.000 0.408 175 A N 0.312 123.249 122.820 0.195 0.000 2.486 175 A HA 0.701 5.122 4.320 0.169 0.000 0.300 175 A C -1.734 176.019 177.584 0.281 0.000 1.048 175 A CA -0.208 51.985 52.037 0.261 0.000 0.696 175 A CB 1.052 20.172 19.000 0.199 0.000 1.278 175 A HN 1.490 nan 8.150 nan 0.000 0.405 176 W N 3.269 124.615 121.300 0.078 0.000 1.713 176 W HA 0.366 5.127 4.660 0.169 0.000 0.303 176 W C 0.549 177.111 176.519 0.070 0.000 0.915 176 W CA -0.420 56.968 57.345 0.072 0.000 1.751 176 W CB 0.721 30.213 29.460 0.053 0.000 1.955 176 W HN 0.942 nan 8.180 nan 0.000 0.405 177 T N -1.736 113.001 114.554 0.304 0.000 2.754 177 T HA 0.138 4.590 4.350 0.169 0.000 0.286 177 T C 0.994 175.687 174.700 -0.012 0.000 0.997 177 T CA 0.362 62.536 62.100 0.124 0.000 0.982 177 T CB 1.418 70.411 68.868 0.209 0.000 1.027 177 T HN 0.123 nan 8.240 nan 0.000 0.529 178 D N 0.191 120.581 120.400 -0.017 0.000 2.194 178 D HA -0.024 4.718 4.640 0.169 0.000 0.204 178 D C 2.268 178.590 176.300 0.037 0.000 0.964 178 D CA 0.994 54.959 54.000 -0.058 0.000 0.846 178 D CB -0.303 40.467 40.800 -0.050 0.000 0.962 178 D HN 0.634 nan 8.370 nan 0.000 0.490 179 Q N 0.799 120.674 119.800 0.123 0.000 2.096 179 Q HA -0.159 4.282 4.340 0.169 0.000 0.204 179 Q C 2.158 178.239 176.000 0.134 0.000 0.982 179 Q CA 1.303 57.199 55.803 0.156 0.000 0.850 179 Q CB -0.217 28.689 28.738 0.280 0.000 0.901 179 Q HN 0.371 nan 8.270 nan 0.000 0.422 180 Q N 0.220 120.148 119.800 0.212 0.000 2.224 180 Q HA -0.121 4.321 4.340 0.169 0.000 0.203 180 Q C 1.805 177.965 176.000 0.268 0.000 0.970 180 Q CA 1.009 56.942 55.803 0.217 0.000 0.865 180 Q CB 0.046 28.994 28.738 0.350 0.000 0.922 180 Q HN 0.268 nan 8.270 nan 0.000 0.445 181 K N 0.424 120.950 120.400 0.211 0.000 1.985 181 K HA -0.126 4.296 4.320 0.169 0.000 0.210 181 K C 2.141 178.792 176.600 0.085 0.000 1.047 181 K CA 1.297 57.656 56.287 0.120 0.000 0.932 181 K CB -0.242 32.177 32.500 -0.135 0.000 0.716 181 K HN 0.144 nan 8.250 nan 0.000 0.439 182 A N 1.593 124.442 122.820 0.048 0.000 1.933 182 A HA -0.157 4.265 4.320 0.169 0.000 0.218 182 A C 1.708 179.321 177.584 0.048 0.000 1.175 182 A CA 1.475 53.534 52.037 0.037 0.000 0.628 182 A CB -0.184 18.831 19.000 0.025 0.000 0.814 182 A HN 0.084 nan 8.150 nan 0.000 0.444 183 K N -0.797 119.636 120.400 0.056 0.000 2.487 183 K HA 0.040 4.461 4.320 0.169 0.000 0.192 183 K C -0.036 176.596 176.600 0.054 0.000 1.027 183 K CA 0.596 56.907 56.287 0.039 0.000 1.054 183 K CB 0.151 32.658 32.500 0.013 0.000 0.824 183 K HN 0.323 nan 8.250 nan 0.000 0.510 184 K N -0.269 120.185 120.400 0.089 0.000 3.330 184 K HA -0.124 4.297 4.320 0.169 0.000 0.284 184 K C 0.055 176.716 176.600 0.101 0.000 1.264 184 K CA 0.575 56.922 56.287 0.100 0.000 0.832 184 K CB -2.743 29.795 32.500 0.063 0.000 1.394 184 K HN 0.294 nan 8.250 nan 0.000 0.516 185 I N 0.218 120.870 120.570 0.138 0.000 2.577 185 I HA 0.438 4.709 4.170 0.169 0.000 0.300 185 I C 0.776 176.956 176.117 0.105 0.000 0.990 185 I CA -0.269 61.083 61.300 0.086 0.000 1.283 185 I CB 2.015 40.059 38.000 0.072 0.000 1.411 185 I HN 0.089 nan 8.210 nan 0.000 0.515 186 T N 3.495 117.950 114.554 -0.164 0.000 2.890 186 T HA 0.372 4.824 4.350 0.169 0.000 0.295 186 T C -1.213 173.044 174.700 -0.739 0.000 0.993 186 T CA -0.459 61.265 62.100 -0.626 0.000 0.979 186 T CB 0.903 69.511 68.868 -0.434 0.000 0.967 186 T HN 0.507 nan 8.240 nan 0.000 0.441 187 D N 1.143 120.793 120.400 -1.251 0.000 2.583 187 D HA 0.677 5.419 4.640 0.169 0.000 0.248 187 D C -0.983 175.003 176.300 -0.523 0.000 1.209 187 D CA -0.279 53.342 54.000 -0.632 0.000 0.848 187 D CB 2.322 42.940 40.800 -0.302 0.000 1.431 187 D HN 0.531 nan 8.370 nan 0.000 0.436 188 S N 0.162 115.767 115.700 -0.159 0.000 2.599 188 S HA 0.671 5.242 4.470 0.169 0.000 0.287 188 S C -2.419 172.234 174.600 0.088 0.000 1.105 188 S CA -1.142 57.076 58.200 0.030 0.000 0.899 188 S CB 2.536 65.736 63.200 0.001 0.000 1.100 188 S HN 0.191 nan 8.310 nan 0.000 0.482 189 P HA 0.082 nan 4.420 nan 0.000 0.225 189 P C 0.742 178.132 177.300 0.150 0.000 1.156 189 P CA 0.808 63.992 63.100 0.141 0.000 0.787 189 P CB 0.052 31.831 31.700 0.132 0.000 0.802 190 E N -0.430 119.828 120.200 0.097 0.000 2.085 190 E HA -0.165 4.287 4.350 0.169 0.000 0.194 190 E C 1.791 178.488 176.600 0.162 0.000 0.994 190 E CA 0.887 57.344 56.400 0.095 0.000 0.801 190 E CB -1.269 28.451 29.700 0.034 0.000 0.743 190 E HN 0.163 nan 8.360 nan 0.000 0.453 191 L N 0.064 121.345 121.223 0.096 0.000 2.044 191 L HA 0.013 4.454 4.340 0.169 0.000 0.205 191 L C 2.268 179.190 176.870 0.088 0.000 1.075 191 L CA 1.712 56.593 54.840 0.067 0.000 0.747 191 L CB -0.502 41.556 42.059 -0.002 0.000 0.903 191 L HN 0.221 nan 8.230 nan 0.000 0.435 192 M N -1.602 118.059 119.600 0.100 0.000 2.106 192 M HA -0.302 4.279 4.480 0.169 0.000 0.259 192 M C 2.208 178.589 176.300 0.135 0.000 1.068 192 M CA 2.314 57.680 55.300 0.110 0.000 1.100 192 M CB -0.445 32.234 32.600 0.130 0.000 1.351 192 M HN 0.326 nan 8.290 nan 0.000 0.404 193 F N 1.444 121.422 119.950 0.046 0.000 2.134 193 F HA -0.220 4.411 4.527 0.173 0.000 0.299 193 F C 2.206 178.025 175.800 0.032 0.000 1.097 193 F CA 2.279 60.306 58.000 0.045 0.000 1.264 193 F CB -0.314 38.713 39.000 0.045 0.000 1.001 193 F HN 0.460 nan 8.300 nan 0.000 0.479 194 E N -1.040 119.276 120.200 0.193 0.000 2.170 194 E HA -0.131 4.321 4.350 0.169 0.000 0.191 194 E C 1.489 178.079 176.600 -0.016 0.000 0.981 194 E CA 1.029 57.480 56.400 0.085 0.000 0.830 194 E CB -0.553 29.246 29.700 0.165 0.000 0.775 194 E HN 0.296 nan 8.360 nan 0.000 0.470 195 D N 1.390 121.790 120.400 0.000 0.000 2.117 195 D HA -0.128 4.614 4.640 0.169 0.000 0.197 195 D C 1.916 178.179 176.300 -0.061 0.000 0.987 195 D CA 1.971 55.957 54.000 -0.022 0.000 0.829 195 D CB -0.505 40.293 40.800 -0.003 0.000 0.961 195 D HN 0.192 nan 8.370 nan 0.000 0.460 196 T N 1.263 115.765 114.554 -0.087 0.000 2.622 196 T HA -0.140 4.311 4.350 0.169 0.000 0.266 196 T C 2.010 176.602 174.700 -0.180 0.000 1.047 196 T CA 1.118 63.148 62.100 -0.116 0.000 1.159 196 T CB -0.116 68.689 68.868 -0.105 0.000 0.863 196 T HN 0.078 nan 8.240 nan 0.000 0.422 197 M N 1.187 120.595 119.600 -0.320 0.000 2.080 197 M HA -0.067 4.515 4.480 0.169 0.000 0.260 197 M C 2.320 178.524 176.300 -0.160 0.000 1.068 197 M CA 1.588 56.707 55.300 -0.301 0.000 1.109 197 M CB -1.047 31.279 32.600 -0.455 0.000 1.342 197 M HN 0.262 nan 8.290 nan 0.000 0.405 198 K N 0.166 120.496 120.400 -0.115 0.000 2.097 198 K HA -0.086 4.335 4.320 0.169 0.000 0.205 198 K C 2.041 178.596 176.600 -0.075 0.000 1.050 198 K CA 1.595 57.839 56.287 -0.072 0.000 0.938 198 K CB -0.408 32.065 32.500 -0.044 0.000 0.718 198 K HN 0.323 nan 8.250 nan 0.000 0.442 199 G N 0.181 108.934 108.800 -0.078 0.000 2.442 199 G HA2 -0.205 3.856 3.960 0.169 0.000 0.219 199 G HA3 -0.205 3.856 3.960 0.169 0.000 0.219 199 G C 1.408 176.253 174.900 -0.092 0.000 1.141 199 G CA 0.799 45.854 45.100 -0.074 0.000 0.763 199 G HN 0.482 nan 8.290 nan 0.000 0.554 200 G N -1.274 107.463 108.800 -0.105 0.000 2.985 200 G HA2 0.292 4.353 3.960 0.169 0.000 0.209 200 G HA3 0.292 4.353 3.960 0.169 0.000 0.209 200 G C 0.622 175.426 174.900 -0.161 0.000 1.165 200 G CA 0.485 45.505 45.100 -0.134 0.000 0.776 200 G HN 0.458 nan 8.290 nan 0.000 0.541 201 Q N -0.730 118.997 119.800 -0.122 0.000 2.504 201 Q HA -0.175 4.266 4.340 0.169 0.000 0.274 201 Q C 0.530 176.476 176.000 -0.089 0.000 1.103 201 Q CA 0.392 56.132 55.803 -0.104 0.000 0.962 201 Q CB -1.507 27.155 28.738 -0.126 0.000 1.322 201 Q HN 0.524 nan 8.270 nan 0.000 0.500 202 N N -1.562 117.085 118.700 -0.088 0.000 2.713 202 N HA -0.243 4.599 4.740 0.169 0.000 0.251 202 N C 0.365 175.841 175.510 -0.057 0.000 1.117 202 N CA 1.487 54.497 53.050 -0.066 0.000 0.770 202 N CB -0.711 37.757 38.487 -0.032 0.000 1.137 202 N HN 0.408 nan 8.380 nan 0.000 0.566 203 I N 0.545 121.064 120.570 -0.085 0.000 2.584 203 I HA -0.030 4.241 4.170 0.169 0.000 0.255 203 I C 1.052 177.148 176.117 -0.036 0.000 1.145 203 I CA 0.358 61.624 61.300 -0.057 0.000 1.462 203 I CB -0.773 37.145 38.000 -0.137 0.000 1.102 203 I HN 0.179 nan 8.210 nan 0.000 0.433 204 N N 2.807 121.463 118.700 -0.073 0.000 2.292 204 N HA -0.126 4.715 4.740 0.169 0.000 0.242 204 N C 0.221 175.711 175.510 -0.034 0.000 1.243 204 N CA 0.214 53.222 53.050 -0.071 0.000 0.851 204 N CB 0.507 38.922 38.487 -0.119 0.000 1.093 204 N HN 0.158 nan 8.380 nan 0.000 0.450 205 D N 1.672 122.058 120.400 -0.023 0.000 2.339 205 D HA 0.081 4.822 4.640 0.169 0.000 0.256 205 D C -1.647 174.676 176.300 0.038 0.000 1.214 205 D CA -2.045 51.961 54.000 0.011 0.000 0.877 205 D CB 1.153 41.957 40.800 0.007 0.000 1.111 205 D HN 0.279 nan 8.370 nan 0.000 0.478 206 P HA -0.086 nan 4.420 nan 0.000 0.218 206 P C 0.887 178.340 177.300 0.254 0.000 1.149 206 P CA 1.110 64.330 63.100 0.200 0.000 0.817 206 P CB 0.190 32.032 31.700 0.237 0.000 0.785 207 A N -0.750 122.165 122.820 0.160 0.000 1.970 207 A HA -0.062 4.359 4.320 0.169 0.000 0.216 207 A C 2.188 179.873 177.584 0.169 0.000 1.170 207 A CA 1.023 53.150 52.037 0.149 0.000 0.645 207 A CB -1.455 17.607 19.000 0.103 0.000 0.816 207 A HN 0.111 nan 8.150 nan 0.000 0.447 208 L N -0.479 120.833 121.223 0.148 0.000 2.072 208 L HA -0.121 4.320 4.340 0.169 0.000 0.205 208 L C 2.457 179.463 176.870 0.226 0.000 1.079 208 L CA 0.901 55.864 54.840 0.206 0.000 0.752 208 L CB -0.626 41.464 42.059 0.050 0.000 0.906 208 L HN 0.220 nan 8.230 nan 0.000 0.436 209 V N 0.175 120.179 119.914 0.149 0.000 2.343 209 V HA -0.312 3.910 4.120 0.169 0.000 0.247 209 V C 2.592 178.890 176.094 0.341 0.000 1.051 209 V CA 1.910 64.294 62.300 0.141 0.000 1.036 209 V CB -0.708 31.054 31.823 -0.102 0.000 0.654 209 V HN 0.471 nan 8.190 nan 0.000 0.451 210 K N 0.206 120.885 120.400 0.466 0.000 2.074 210 K HA -0.214 4.207 4.320 0.169 0.000 0.209 210 K C 2.085 178.826 176.600 0.235 0.000 1.048 210 K CA 1.965 58.467 56.287 0.359 0.000 0.926 210 K CB -0.278 32.324 32.500 0.169 0.000 0.713 210 K HN 0.356 nan 8.250 nan 0.000 0.444 211 V N 1.598 121.615 119.914 0.172 0.000 2.358 211 V HA -0.240 3.981 4.120 0.169 0.000 0.246 211 V C 2.349 178.447 176.094 0.007 0.000 1.047 211 V CA 1.503 63.816 62.300 0.023 0.000 1.035 211 V CB -0.363 31.306 31.823 -0.256 0.000 0.658 211 V HN 0.361 nan 8.190 nan 0.000 0.452 212 L N 0.850 122.149 121.223 0.128 0.000 1.989 212 L HA -0.189 4.252 4.340 0.169 0.000 0.211 212 L C 2.717 179.690 176.870 0.173 0.000 1.071 212 L CA 2.710 57.648 54.840 0.164 0.000 0.749 212 L CB -0.646 41.556 42.059 0.240 0.000 0.890 212 L HN 0.527 nan 8.230 nan 0.000 0.431 213 S N -1.350 114.478 115.700 0.212 0.000 2.345 213 S HA -0.188 4.383 4.470 0.169 0.000 0.219 213 S C 2.143 176.850 174.600 0.178 0.000 1.031 213 S CA 1.182 59.507 58.200 0.208 0.000 0.984 213 S CB -1.336 62.029 63.200 0.274 0.000 0.874 213 S HN 0.661 nan 8.310 nan 0.000 0.451 214 S N 1.874 117.684 115.700 0.184 0.000 2.383 214 S HA -0.197 4.374 4.470 0.169 0.000 0.229 214 S C 1.692 176.358 174.600 0.111 0.000 1.030 214 S CA 1.218 59.496 58.200 0.129 0.000 1.002 214 S CB -1.147 62.120 63.200 0.111 0.000 0.829 214 S HN 0.761 nan 8.310 nan 0.000 0.467 215 H N 1.112 120.178 119.070 -0.006 0.000 2.553 215 H HA 0.195 4.853 4.556 0.169 0.000 0.265 215 H C 2.406 177.730 175.328 -0.006 0.000 0.964 215 H CA 0.648 56.675 56.048 -0.035 0.000 1.156 215 H CB 0.167 29.863 29.762 -0.110 0.000 1.411 215 H HN 0.715 nan 8.280 nan 0.000 0.558 216 S N 1.640 117.426 115.700 0.143 0.000 2.368 216 S HA -0.204 4.368 4.470 0.169 0.000 0.225 216 S C 1.938 176.574 174.600 0.059 0.000 1.030 216 S CA 1.096 59.357 58.200 0.102 0.000 0.999 216 S CB -0.136 63.130 63.200 0.110 0.000 0.844 216 S HN 0.470 nan 8.310 nan 0.000 0.459 217 K N 1.862 122.297 120.400 0.057 0.000 2.026 217 K HA -0.078 4.344 4.320 0.169 0.000 0.208 217 K C 1.658 178.276 176.600 0.030 0.000 1.048 217 K CA 1.499 57.805 56.287 0.032 0.000 0.929 217 K CB -0.599 31.926 32.500 0.042 0.000 0.713 217 K HN 0.199 nan 8.250 nan 0.000 0.439 218 D N 1.168 121.583 120.400 0.025 0.000 2.133 218 D HA -0.131 4.611 4.640 0.169 0.000 0.195 218 D C 2.040 178.399 176.300 0.099 0.000 0.997 218 D CA 1.421 55.437 54.000 0.027 0.000 0.840 218 D CB -0.343 40.431 40.800 -0.043 0.000 0.947 218 D HN 0.128 nan 8.370 nan 0.000 0.452 219 S N -0.181 115.586 115.700 0.112 0.000 2.356 219 S HA -0.109 4.463 4.470 0.169 0.000 0.223 219 S C 2.309 177.022 174.600 0.188 0.000 1.032 219 S CA 0.568 58.885 58.200 0.195 0.000 1.005 219 S CB -0.304 62.998 63.200 0.170 0.000 0.867 219 S HN 0.086 nan 8.310 nan 0.000 0.449 220 V N 2.619 122.577 119.914 0.074 0.000 2.343 220 V HA -0.192 4.030 4.120 0.169 0.000 0.247 220 V C 2.053 178.181 176.094 0.057 0.000 1.051 220 V CA 1.816 64.126 62.300 0.016 0.000 1.036 220 V CB -0.695 31.053 31.823 -0.125 0.000 0.654 220 V HN 0.416 nan 8.190 nan 0.000 0.451 221 D N -1.322 119.123 120.400 0.074 0.000 2.117 221 D HA -0.226 4.515 4.640 0.169 0.000 0.197 221 D C 1.703 178.100 176.300 0.161 0.000 0.987 221 D CA 1.385 55.438 54.000 0.088 0.000 0.829 221 D CB -0.303 40.538 40.800 0.069 0.000 0.961 221 D HN 0.610 nan 8.370 nan 0.000 0.460 222 W N 1.684 122.979 121.300 -0.008 0.000 2.315 222 W HA -0.219 4.541 4.660 0.168 0.000 0.323 222 W C 2.208 178.726 176.519 -0.001 0.000 1.233 222 W CA 1.436 58.779 57.345 -0.003 0.000 1.267 222 W CB -0.487 28.976 29.460 0.004 0.000 1.160 222 W HN -0.135 nan 8.180 nan 0.000 0.474 223 M N -0.343 119.210 119.600 -0.079 0.000 2.117 223 M HA -0.171 4.411 4.480 0.169 0.000 0.262 223 M C 1.848 178.051 176.300 -0.160 0.000 1.065 223 M CA 2.220 57.370 55.300 -0.250 0.000 1.114 223 M CB -2.040 30.490 32.600 -0.117 0.000 1.361 223 M HN -0.029 nan 8.290 nan 0.000 0.408 224 T N 1.331 115.854 114.554 -0.051 0.000 2.708 224 T HA -0.048 4.403 4.350 0.169 0.000 0.266 224 T C 1.913 176.592 174.700 -0.035 0.000 1.037 224 T CA 1.707 63.797 62.100 -0.016 0.000 1.146 224 T CB -0.371 68.509 68.868 0.021 0.000 0.865 224 T HN 0.498 nan 8.240 nan 0.000 0.435 225 A N 0.988 123.799 122.820 -0.015 0.000 1.986 225 A HA -0.071 4.350 4.320 0.169 0.000 0.220 225 A C 2.209 179.749 177.584 -0.072 0.000 1.171 225 A CA 1.550 53.582 52.037 -0.008 0.000 0.640 225 A CB -0.668 18.371 19.000 0.065 0.000 0.811 225 A HN 0.484 nan 8.150 nan 0.000 0.451 226 M N -2.226 117.267 119.600 -0.179 0.000 2.556 226 M HA 0.146 4.728 4.480 0.169 0.000 0.245 226 M C 1.306 177.506 176.300 -0.167 0.000 1.128 226 M CA 0.954 56.124 55.300 -0.217 0.000 1.069 226 M CB 0.461 32.807 32.600 -0.423 0.000 1.469 226 M HN 0.627 nan 8.290 nan 0.000 0.494 227 G N -0.474 108.252 108.800 -0.123 0.000 2.370 227 G HA2 -0.035 4.026 3.960 0.169 0.000 0.174 227 G HA3 -0.035 4.026 3.960 0.169 0.000 0.174 227 G C 0.025 174.884 174.900 -0.069 0.000 1.002 227 G CA -0.172 44.873 45.100 -0.091 0.000 0.730 227 G HN 0.554 nan 8.290 nan 0.000 0.497 228 A N 0.201 122.975 122.820 -0.076 0.000 2.322 228 A HA 0.615 5.036 4.320 0.169 0.000 0.269 228 A C -0.342 177.367 177.584 0.207 0.000 1.094 228 A CA 0.244 52.309 52.037 0.047 0.000 0.807 228 A CB 0.819 19.801 19.000 -0.030 0.000 1.047 228 A HN 0.258 nan 8.150 nan 0.000 0.487 229 D N 1.424 122.069 120.400 0.409 0.000 2.454 229 D HA 0.454 5.195 4.640 0.169 0.000 0.225 229 D C -0.614 175.744 176.300 0.097 0.000 1.081 229 D CA 0.002 54.081 54.000 0.131 0.000 0.864 229 D CB 0.210 40.990 40.800 -0.033 0.000 1.040 229 D HN 0.324 nan 8.370 nan 0.000 0.517 230 L N 3.611 124.901 121.223 0.112 0.000 3.193 230 L HA 0.156 4.598 4.340 0.169 0.000 0.305 230 L C 1.799 178.791 176.870 0.203 0.000 1.299 230 L CA -0.189 54.742 54.840 0.152 0.000 0.904 230 L CB 0.695 42.851 42.059 0.161 0.000 1.331 230 L HN 0.357 nan 8.230 nan 0.000 0.588 231 T N -4.975 109.644 114.554 0.108 0.000 2.896 231 T HA -0.059 4.393 4.350 0.169 0.000 0.263 231 T C 0.801 175.511 174.700 0.017 0.000 1.050 231 T CA 0.266 62.411 62.100 0.076 0.000 1.140 231 T CB -0.033 68.862 68.868 0.044 0.000 0.877 231 T HN 0.120 nan 8.240 nan 0.000 0.457 232 D N 1.833 122.232 120.400 -0.002 0.000 2.363 232 D HA 0.276 5.018 4.640 0.169 0.000 0.263 232 D C -0.904 175.349 176.300 -0.078 0.000 1.258 232 D CA 0.019 53.998 54.000 -0.035 0.000 0.907 232 D CB 0.604 41.387 40.800 -0.029 0.000 1.107 232 D HN 0.155 nan 8.370 nan 0.000 0.495 233 V N 3.640 123.473 119.914 -0.134 0.000 2.357 233 V HA 0.719 4.940 4.120 0.169 0.000 0.284 233 V C 0.962 176.986 176.094 -0.116 0.000 1.018 233 V CA -0.758 61.399 62.300 -0.238 0.000 0.841 233 V CB 1.438 33.039 31.823 -0.370 0.000 0.991 233 V HN 0.550 nan 8.190 nan 0.000 0.437 234 G N 3.300 112.053 108.800 -0.078 0.000 2.568 234 G HA2 0.697 4.758 3.960 0.169 0.000 0.313 234 G HA3 0.697 4.758 3.960 0.169 0.000 0.313 234 G C -0.943 173.941 174.900 -0.027 0.000 1.227 234 G CA -0.876 44.200 45.100 -0.041 0.000 0.979 234 G HN 0.562 nan 8.290 nan 0.000 0.486 235 M N 0.575 120.164 119.600 -0.018 0.000 2.342 235 M HA 0.715 5.297 4.480 0.169 0.000 0.332 235 M C -0.396 175.899 176.300 -0.009 0.000 1.166 235 M CA -0.393 54.901 55.300 -0.012 0.000 1.086 235 M CB 1.231 33.825 32.600 -0.010 0.000 1.541 235 M HN 0.347 nan 8.290 nan 0.000 0.462 236 M N 1.560 121.154 119.600 -0.010 0.000 2.667 236 M HA 0.490 5.072 4.480 0.169 0.000 0.286 236 M C 0.002 176.283 176.300 -0.032 0.000 1.270 236 M CA -0.746 54.543 55.300 -0.019 0.000 0.826 236 M CB 1.438 34.032 32.600 -0.011 0.000 1.743 236 M HN 0.845 nan 8.290 nan 0.000 0.460 237 G N -0.257 108.512 108.800 -0.053 0.000 2.432 237 G HA2 0.384 4.446 3.960 0.169 0.000 0.239 237 G HA3 0.384 4.446 3.960 0.169 0.000 0.239 237 G C 0.829 175.699 174.900 -0.050 0.000 1.291 237 G CA 0.537 45.602 45.100 -0.058 0.000 0.863 237 G HN 1.190 nan 8.290 nan 0.000 0.560 238 G N -0.243 108.533 108.800 -0.040 0.000 2.160 238 G HA2 0.183 4.245 3.960 0.169 0.000 0.251 238 G HA3 0.183 4.245 3.960 0.169 0.000 0.251 238 G C 0.484 175.368 174.900 -0.026 0.000 1.008 238 G CA 0.608 45.688 45.100 -0.035 0.000 0.724 238 G HN 1.886 nan 8.290 nan 0.000 0.514 239 A N -0.671 122.138 122.820 -0.019 0.000 2.320 239 A HA 0.881 5.302 4.320 0.169 0.000 0.334 239 A C 1.254 178.831 177.584 -0.012 0.000 1.147 239 A CA 0.812 52.843 52.037 -0.010 0.000 0.820 239 A CB 1.315 20.314 19.000 -0.002 0.000 1.218 239 A HN 0.678 nan 8.150 nan 0.000 0.482 240 S N -0.856 114.836 115.700 -0.012 0.000 2.446 240 S HA 0.174 4.745 4.470 0.169 0.000 0.225 240 S C 0.792 175.376 174.600 -0.026 0.000 1.016 240 S CA 1.129 59.318 58.200 -0.019 0.000 0.943 240 S CB -0.426 62.759 63.200 -0.024 0.000 0.786 240 S HN 1.423 nan 8.310 nan 0.000 0.508 241 V N -1.140 118.759 119.914 -0.026 0.000 3.181 241 V HA 0.612 4.834 4.120 0.169 0.000 0.307 241 V C -1.668 174.414 176.094 -0.020 0.000 1.310 241 V CA -1.597 60.683 62.300 -0.033 0.000 1.067 241 V CB 1.106 32.893 31.823 -0.060 0.000 1.081 241 V HN -0.099 nan 8.190 nan 0.000 0.453 242 N N 1.927 120.613 118.700 -0.023 0.000 2.513 242 N HA 0.581 5.422 4.740 0.169 0.000 0.268 242 N C 0.482 175.981 175.510 -0.018 0.000 1.180 242 N CA 0.229 53.265 53.050 -0.024 0.000 0.948 242 N CB 0.505 38.970 38.487 -0.037 0.000 1.083 242 N HN 0.878 nan 8.380 nan 0.000 0.455 243 R N -0.493 120.006 120.500 -0.002 0.000 2.451 243 R HA 0.328 4.770 4.340 0.169 0.000 0.320 243 R C -0.966 175.426 176.300 0.153 0.000 0.731 243 R CA -0.465 55.672 56.100 0.060 0.000 0.978 243 R CB -0.363 30.027 30.300 0.151 0.000 1.654 243 R HN 0.330 nan 8.270 nan 0.000 0.520 244 A N 2.247 125.100 122.820 0.056 0.000 2.343 244 A HA 0.369 4.790 4.320 0.169 0.000 0.305 244 A C -0.604 177.046 177.584 0.109 0.000 1.308 244 A CA -0.441 51.668 52.037 0.120 0.000 0.949 244 A CB -0.169 18.869 19.000 0.064 0.000 1.148 244 A HN 0.415 nan 8.150 nan 0.000 0.545 245 H N 2.777 121.880 119.070 0.055 0.000 2.511 245 H HA 0.627 5.284 4.556 0.168 0.000 0.346 245 H C 0.256 175.611 175.328 0.045 0.000 1.128 245 H CA -0.395 55.684 56.048 0.052 0.000 1.342 245 H CB 1.142 30.943 29.762 0.064 0.000 1.470 245 H HN 0.845 nan 8.280 nan 0.000 0.546 246 R N 1.050 121.627 120.500 0.129 0.000 2.741 246 R HA 0.365 4.806 4.340 0.169 0.000 0.274 246 R C -3.626 172.680 176.300 0.009 0.000 1.029 246 R CA -2.193 53.946 56.100 0.065 0.000 0.880 246 R CB 0.495 30.811 30.300 0.028 0.000 1.264 246 R HN 0.273 nan 8.270 nan 0.000 0.465 247 P HA 0.071 nan 4.420 nan 0.000 0.272 247 P C -0.404 176.844 177.300 -0.087 0.000 1.223 247 P CA 0.056 63.069 63.100 -0.145 0.000 0.784 247 P CB 0.265 31.761 31.700 -0.340 0.000 0.923 248 T N 2.022 116.532 114.554 -0.074 0.000 2.781 248 T HA 0.126 4.577 4.350 0.169 0.000 0.270 248 T C 1.477 176.145 174.700 -0.054 0.000 1.022 248 T CA 1.902 63.972 62.100 -0.049 0.000 1.144 248 T CB -0.912 67.932 68.868 -0.040 0.000 1.039 248 T HN 0.884 nan 8.240 nan 0.000 0.494 249 G N 2.443 111.218 108.800 -0.042 0.000 2.166 249 G HA2 -0.032 4.029 3.960 0.169 0.000 0.260 249 G HA3 -0.032 4.029 3.960 0.169 0.000 0.260 249 G C 0.949 175.819 174.900 -0.050 0.000 0.986 249 G CA 0.437 45.512 45.100 -0.043 0.000 0.683 249 G HN 2.159 nan 8.290 nan 0.000 0.527 250 G N -1.724 107.046 108.800 -0.051 0.000 2.142 250 G HA2 0.253 4.314 3.960 0.169 0.000 0.225 250 G HA3 0.253 4.314 3.960 0.169 0.000 0.225 250 G C 0.658 175.523 174.900 -0.059 0.000 1.015 250 G CA 0.976 46.045 45.100 -0.051 0.000 0.716 250 G HN 2.245 nan 8.290 nan 0.000 0.508 251 A N -0.119 122.660 122.820 -0.068 0.000 2.313 251 A HA 0.797 5.218 4.320 0.169 0.000 0.261 251 A C 1.304 178.858 177.584 -0.050 0.000 1.090 251 A CA 0.546 52.539 52.037 -0.073 0.000 0.807 251 A CB 0.398 19.344 19.000 -0.090 0.000 1.055 251 A HN 1.877 nan 8.150 nan 0.000 0.492 252 G N -0.475 108.305 108.800 -0.034 0.000 2.272 252 G HA2 0.305 4.366 3.960 0.169 0.000 0.247 252 G HA3 0.305 4.366 3.960 0.169 0.000 0.247 252 G C 0.778 175.700 174.900 0.036 0.000 1.272 252 G CA 0.286 45.390 45.100 0.008 0.000 0.921 252 G HN 1.098 nan 8.290 nan 0.000 0.495 253 V N 3.420 123.371 119.914 0.061 0.000 2.667 253 V HA -0.007 4.214 4.120 0.169 0.000 0.252 253 V C 2.493 178.661 176.094 0.124 0.000 1.065 253 V CA 2.737 65.097 62.300 0.101 0.000 1.083 253 V CB -0.593 31.290 31.823 0.100 0.000 0.692 253 V HN 0.790 nan 8.190 nan 0.000 0.468 254 G N -0.537 108.320 108.800 0.095 0.000 2.434 254 G HA2 -0.179 3.882 3.960 0.169 0.000 0.214 254 G HA3 -0.179 3.882 3.960 0.169 0.000 0.214 254 G C 1.789 176.727 174.900 0.064 0.000 1.202 254 G CA 0.920 46.067 45.100 0.078 0.000 0.788 254 G HN 0.660 nan 8.290 nan 0.000 0.539 255 A N -0.019 122.844 122.820 0.073 0.000 1.908 255 A HA -0.147 4.274 4.320 0.169 0.000 0.218 255 A C 2.120 179.742 177.584 0.063 0.000 1.181 255 A CA 2.010 54.083 52.037 0.059 0.000 0.627 255 A CB -0.978 18.070 19.000 0.081 0.000 0.818 255 A HN 0.596 nan 8.150 nan 0.000 0.445 256 H N -0.478 118.587 119.070 -0.007 0.000 2.267 256 H HA -0.121 4.536 4.556 0.168 0.000 0.297 256 H C 2.116 177.422 175.328 -0.036 0.000 1.080 256 H CA 2.146 58.183 56.048 -0.018 0.000 1.278 256 H CB -0.125 29.632 29.762 -0.009 0.000 1.365 256 H HN 0.213 nan 8.280 nan 0.000 0.489 257 V N 0.787 120.675 119.914 -0.044 0.000 2.332 257 V HA -0.248 3.974 4.120 0.169 0.000 0.248 257 V C 2.889 178.884 176.094 -0.166 0.000 1.055 257 V CA 1.580 63.796 62.300 -0.140 0.000 1.038 257 V CB -0.428 31.387 31.823 -0.012 0.000 0.651 257 V HN 0.303 nan 8.190 nan 0.000 0.450 258 V N -0.578 119.272 119.914 -0.106 0.000 2.515 258 V HA -0.278 3.944 4.120 0.169 0.000 0.250 258 V C 2.332 178.283 176.094 -0.238 0.000 1.058 258 V CA 2.098 64.305 62.300 -0.154 0.000 1.064 258 V CB -0.605 31.172 31.823 -0.076 0.000 0.675 258 V HN 0.590 nan 8.190 nan 0.000 0.461 259 Q N -0.059 119.634 119.800 -0.178 0.000 2.172 259 Q HA -0.099 4.342 4.340 0.169 0.000 0.200 259 Q C 1.982 177.878 176.000 -0.174 0.000 0.964 259 Q CA 1.501 57.221 55.803 -0.139 0.000 0.855 259 Q CB -0.119 28.573 28.738 -0.076 0.000 0.918 259 Q HN 0.483 nan 8.270 nan 0.000 0.444 260 V N 0.244 119.987 119.914 -0.285 0.000 2.453 260 V HA -0.199 4.022 4.120 0.169 0.000 0.247 260 V C 2.115 178.038 176.094 -0.284 0.000 1.048 260 V CA 1.357 63.483 62.300 -0.290 0.000 1.049 260 V CB -0.464 31.138 31.823 -0.368 0.000 0.672 260 V HN 0.356 nan 8.190 nan 0.000 0.457 261 L N -1.282 119.744 121.223 -0.329 0.000 2.056 261 L HA -0.172 4.270 4.340 0.169 0.000 0.207 261 L C 2.482 179.062 176.870 -0.483 0.000 1.078 261 L CA 1.918 56.540 54.840 -0.364 0.000 0.749 261 L CB -0.719 41.142 42.059 -0.331 0.000 0.901 261 L HN 0.378 nan 8.230 nan 0.000 0.433 262 Y N 1.414 121.220 120.300 -0.824 0.000 2.070 262 Y HA -0.343 4.309 4.550 0.170 0.000 0.280 262 Y C 2.362 178.097 175.900 -0.276 0.000 1.148 262 Y CA 2.002 59.675 58.100 -0.712 0.000 1.125 262 Y CB -0.375 37.744 38.460 -0.570 0.000 0.975 262 Y HN 0.229 nan 8.280 nan 0.000 0.492 263 D N -0.074 120.191 120.400 -0.224 0.000 2.190 263 D HA -0.214 4.527 4.640 0.169 0.000 0.200 263 D C 1.720 177.891 176.300 -0.215 0.000 0.992 263 D CA 1.388 55.249 54.000 -0.232 0.000 0.854 263 D CB -0.429 40.301 40.800 -0.117 0.000 0.936 263 D HN 0.543 nan 8.370 nan 0.000 0.462 264 N N 0.301 118.883 118.700 -0.196 0.000 2.270 264 N HA -0.044 4.798 4.740 0.169 0.000 0.181 264 N C 1.771 177.229 175.510 -0.086 0.000 1.016 264 N CA 0.791 53.758 53.050 -0.139 0.000 0.870 264 N CB 0.160 38.550 38.487 -0.162 0.000 0.979 264 N HN 0.094 nan 8.380 nan 0.000 0.431 265 A N 0.929 123.706 122.820 -0.072 0.000 1.898 265 A HA -0.050 4.371 4.320 0.169 0.000 0.216 265 A C 2.498 180.045 177.584 -0.061 0.000 1.181 265 A CA 0.988 53.040 52.037 0.024 0.000 0.620 265 A CB -0.674 18.462 19.000 0.228 0.000 0.819 265 A HN 0.064 nan 8.150 nan 0.000 0.442 266 V N 0.558 120.351 119.914 -0.200 0.000 2.295 266 V HA -0.281 3.940 4.120 0.169 0.000 0.246 266 V C 2.562 178.585 176.094 -0.118 0.000 1.049 266 V CA 2.342 64.515 62.300 -0.211 0.000 1.024 266 V CB -0.666 30.936 31.823 -0.368 0.000 0.648 266 V HN 0.660 nan 8.190 nan 0.000 0.447 267 K N 0.515 120.846 120.400 -0.115 0.000 2.074 267 K HA -0.217 4.205 4.320 0.169 0.000 0.209 267 K C 2.015 178.592 176.600 -0.038 0.000 1.048 267 K CA 1.778 58.024 56.287 -0.067 0.000 0.926 267 K CB -0.101 32.362 32.500 -0.062 0.000 0.713 267 K HN 0.433 nan 8.250 nan 0.000 0.444 268 R N 0.439 120.923 120.500 -0.026 0.000 2.320 268 R HA 0.124 4.565 4.340 0.169 0.000 0.211 268 R C 0.053 176.353 176.300 0.001 0.000 0.931 268 R CA 0.162 56.260 56.100 -0.002 0.000 1.071 268 R CB -0.048 30.264 30.300 0.020 0.000 1.025 268 R HN 0.252 nan 8.270 nan 0.000 0.495 269 N N 0.735 119.428 118.700 -0.012 0.000 2.741 269 N HA -0.185 4.657 4.740 0.169 0.000 0.251 269 N C -0.461 175.057 175.510 0.013 0.000 1.112 269 N CA 0.892 53.940 53.050 -0.003 0.000 0.750 269 N CB -1.340 37.150 38.487 0.004 0.000 1.119 269 N HN 0.344 nan 8.380 nan 0.000 0.561 270 I N 1.091 121.674 120.570 0.021 0.000 2.741 270 I HA -0.089 4.182 4.170 0.169 0.000 0.288 270 I C 1.020 177.162 176.117 0.042 0.000 1.192 270 I CA 0.356 61.681 61.300 0.041 0.000 1.426 270 I CB 0.219 38.260 38.000 0.068 0.000 1.367 270 I HN -0.016 nan 8.210 nan 0.000 0.563 271 D N 7.567 127.991 120.400 0.041 0.000 2.344 271 D HA 0.186 4.928 4.640 0.169 0.000 0.253 271 D C -0.943 175.385 176.300 0.046 0.000 1.255 271 D CA -0.285 53.743 54.000 0.046 0.000 0.894 271 D CB 0.743 41.571 40.800 0.047 0.000 1.067 271 D HN 0.207 nan 8.370 nan 0.000 0.492 272 L N 5.136 126.395 121.223 0.059 0.000 2.298 272 L HA 0.461 4.903 4.340 0.169 0.000 0.284 272 L C -0.708 176.207 176.870 0.074 0.000 1.013 272 L CA -0.431 54.445 54.840 0.060 0.000 0.824 272 L CB 0.946 43.076 42.059 0.117 0.000 1.221 272 L HN 0.275 nan 8.230 nan 0.000 0.418 273 R N 6.249 126.785 120.500 0.060 0.000 2.393 273 R HA 0.603 5.044 4.340 0.169 0.000 0.315 273 R C -0.684 175.659 176.300 0.072 0.000 0.952 273 R CA -0.854 55.293 56.100 0.079 0.000 0.842 273 R CB 1.626 31.983 30.300 0.094 0.000 1.163 273 R HN 0.508 nan 8.270 nan 0.000 0.450 274 M N 1.489 121.144 119.600 0.092 0.000 2.371 274 M HA 0.206 4.787 4.480 0.169 0.000 0.301 274 M C 0.641 177.008 176.300 0.113 0.000 1.173 274 M CA -0.496 54.859 55.300 0.092 0.000 1.020 274 M CB 0.289 32.950 32.600 0.102 0.000 1.490 274 M HN 0.581 nan 8.290 nan 0.000 0.485 275 N N -0.011 118.753 118.700 0.107 0.000 2.710 275 N HA -0.142 4.700 4.740 0.169 0.000 0.249 275 N C -0.956 174.576 175.510 0.037 0.000 1.059 275 N CA 0.806 53.907 53.050 0.086 0.000 0.720 275 N CB -1.613 36.983 38.487 0.183 0.000 0.983 275 N HN 0.678 nan 8.380 nan 0.000 0.544 276 T N 0.486 115.055 114.554 0.024 0.000 2.930 276 T HA 0.291 4.742 4.350 0.169 0.000 0.313 276 T C 0.275 174.952 174.700 -0.038 0.000 1.019 276 T CA -0.608 61.486 62.100 -0.010 0.000 1.004 276 T CB 1.963 70.848 68.868 0.028 0.000 0.987 276 T HN 0.148 nan 8.240 nan 0.000 0.456 277 R N 1.834 122.293 120.500 -0.070 0.000 2.312 277 R HA 0.600 5.041 4.340 0.169 0.000 0.311 277 R C 0.495 176.756 176.300 -0.065 0.000 1.004 277 R CA -0.455 55.610 56.100 -0.058 0.000 0.902 277 R CB 0.804 31.065 30.300 -0.065 0.000 1.073 277 R HN 0.745 nan 8.270 nan 0.000 0.457 278 G N 4.377 113.155 108.800 -0.036 0.000 2.355 278 G HA2 0.224 4.285 3.960 0.169 0.000 0.276 278 G HA3 0.224 4.285 3.960 0.169 0.000 0.276 278 G C 0.548 175.443 174.900 -0.008 0.000 1.198 278 G CA -0.486 44.600 45.100 -0.024 0.000 0.876 278 G HN 0.519 nan 8.290 nan 0.000 0.478 279 I N 0.937 121.511 120.570 0.008 0.000 3.136 279 I HA 0.249 4.521 4.170 0.169 0.000 0.262 279 I C 0.918 177.047 176.117 0.020 0.000 1.132 279 I CA 0.786 62.106 61.300 0.033 0.000 1.450 279 I CB -0.349 37.714 38.000 0.106 0.000 1.315 279 I HN 0.468 nan 8.210 nan 0.000 0.460 280 E N 0.903 121.113 120.200 0.016 0.000 2.291 280 E HA 0.379 4.831 4.350 0.169 0.000 0.276 280 E C -1.448 175.154 176.600 0.002 0.000 0.896 280 E CA -0.276 56.122 56.400 -0.003 0.000 0.774 280 E CB 3.020 32.706 29.700 -0.023 0.000 1.227 280 E HN -0.195 nan 8.360 nan 0.000 0.413 281 V N 5.381 125.293 119.914 -0.003 0.000 2.555 281 V HA 0.219 4.440 4.120 0.169 0.000 0.286 281 V C 0.186 176.275 176.094 -0.008 0.000 1.044 281 V CA -0.066 62.238 62.300 0.007 0.000 1.026 281 V CB 0.664 32.487 31.823 -0.000 0.000 0.981 281 V HN 0.547 nan 8.190 nan 0.000 0.480 282 L N 5.967 127.194 121.223 0.007 0.000 2.325 282 L HA 0.640 5.082 4.340 0.169 0.000 0.278 282 L C -0.035 176.832 176.870 -0.005 0.000 1.023 282 L CA -0.586 54.236 54.840 -0.029 0.000 0.811 282 L CB 1.276 43.294 42.059 -0.068 0.000 1.249 282 L HN 0.526 nan 8.230 nan 0.000 0.431 283 K N 1.020 121.404 120.400 -0.028 0.000 2.375 283 K HA 0.388 4.810 4.320 0.169 0.000 0.249 283 K C -1.185 175.405 176.600 -0.017 0.000 0.942 283 K CA -0.980 55.301 56.287 -0.009 0.000 0.806 283 K CB 2.317 34.809 32.500 -0.014 0.000 1.227 283 K HN 0.628 nan 8.250 nan 0.000 0.430 284 D N -0.110 120.295 120.400 0.008 0.000 2.440 284 D HA -0.059 4.683 4.640 0.169 0.000 0.269 284 D C 0.493 176.793 176.300 0.001 0.000 1.249 284 D CA -0.223 53.783 54.000 0.010 0.000 1.055 284 D CB 0.331 41.151 40.800 0.034 0.000 1.104 284 D HN 0.615 nan 8.370 nan 0.000 0.561 285 D N -1.555 118.847 120.400 0.003 0.000 2.349 285 D HA -0.075 4.667 4.640 0.169 0.000 0.224 285 D C 0.171 176.472 176.300 0.002 0.000 1.029 285 D CA 0.188 54.187 54.000 -0.002 0.000 0.879 285 D CB -0.058 40.741 40.800 -0.002 0.000 0.906 285 D HN 0.422 nan 8.370 nan 0.000 0.528 286 K N 0.279 120.685 120.400 0.010 0.000 2.618 286 K HA 0.343 4.764 4.320 0.169 0.000 0.207 286 K C 0.916 177.524 176.600 0.014 0.000 1.058 286 K CA -0.013 56.282 56.287 0.012 0.000 1.086 286 K CB 0.939 33.450 32.500 0.020 0.000 0.827 286 K HN 0.066 nan 8.250 nan 0.000 0.481 287 G N 2.372 111.176 108.800 0.007 0.000 2.203 287 G HA2 -0.339 3.723 3.960 0.169 0.000 0.263 287 G HA3 -0.339 3.723 3.960 0.169 0.000 0.263 287 G C 0.299 175.206 174.900 0.011 0.000 1.012 287 G CA 1.133 46.234 45.100 0.002 0.000 0.749 287 G HN 0.509 nan 8.290 nan 0.000 0.512 288 T N -2.705 111.870 114.554 0.034 0.000 2.943 288 T HA 0.696 5.148 4.350 0.169 0.000 0.284 288 T C 0.754 175.492 174.700 0.063 0.000 1.015 288 T CA -0.020 62.116 62.100 0.061 0.000 1.042 288 T CB 2.052 70.994 68.868 0.124 0.000 1.055 288 T HN 1.694 nan 8.240 nan 0.000 0.500 289 V N 2.263 122.219 119.914 0.070 0.000 2.715 289 V HA 0.431 4.652 4.120 0.169 0.000 0.299 289 V C 0.762 176.930 176.094 0.123 0.000 1.054 289 V CA 0.287 62.632 62.300 0.075 0.000 1.077 289 V CB 0.423 32.276 31.823 0.050 0.000 0.972 289 V HN 1.172 nan 8.190 nan 0.000 0.484 290 K N 3.546 124.015 120.400 0.114 0.000 2.481 290 K HA 0.687 5.108 4.320 0.169 0.000 0.210 290 K C 0.500 177.237 176.600 0.229 0.000 1.161 290 K CA 0.252 56.635 56.287 0.160 0.000 1.023 290 K CB 0.998 33.580 32.500 0.138 0.000 0.971 290 K HN 1.269 nan 8.250 nan 0.000 0.577 291 G N 1.115 110.039 108.800 0.207 0.000 2.336 291 G HA2 0.328 4.389 3.960 0.169 0.000 0.286 291 G HA3 0.328 4.389 3.960 0.169 0.000 0.286 291 G C -2.205 172.822 174.900 0.211 0.000 1.269 291 G CA -0.639 44.630 45.100 0.282 0.000 0.873 291 G HN 0.120 nan 8.290 nan 0.000 0.494 292 I N -0.438 120.283 120.570 0.250 0.000 2.827 292 I HA 0.686 4.957 4.170 0.169 0.000 0.298 292 I C -1.450 174.778 176.117 0.185 0.000 1.235 292 I CA -1.135 60.258 61.300 0.154 0.000 1.021 292 I CB 2.058 40.114 38.000 0.094 0.000 1.259 292 I HN 0.766 nan 8.210 nan 0.000 0.427 293 L N 8.412 129.697 121.223 0.104 0.000 2.334 293 L HA 0.755 5.197 4.340 0.169 0.000 0.277 293 L C -0.882 176.002 176.870 0.023 0.000 1.075 293 L CA 0.043 54.948 54.840 0.107 0.000 0.804 293 L CB 1.584 43.675 42.059 0.053 0.000 1.174 293 L HN 0.454 nan 8.230 nan 0.000 0.438 294 V N 1.475 121.328 119.914 -0.102 0.000 3.155 294 V HA 0.672 4.893 4.120 0.169 0.000 0.313 294 V C -0.881 175.090 176.094 -0.204 0.000 1.162 294 V CA -1.047 61.129 62.300 -0.208 0.000 1.048 294 V CB 1.759 33.348 31.823 -0.389 0.000 1.092 294 V HN 0.859 nan 8.190 nan 0.000 0.447 295 K N 0.989 121.241 120.400 -0.246 0.000 2.559 295 K HA 0.614 5.036 4.320 0.169 0.000 0.249 295 K C -0.042 176.397 176.600 -0.268 0.000 0.958 295 K CA -0.231 55.816 56.287 -0.401 0.000 0.901 295 K CB 1.137 33.301 32.500 -0.560 0.000 1.124 295 K HN 1.265 nan 8.250 nan 0.000 0.437 296 G N 3.523 112.224 108.800 -0.165 0.000 2.364 296 G HA2 0.067 4.128 3.960 0.169 0.000 0.267 296 G HA3 0.067 4.128 3.960 0.169 0.000 0.267 296 G C 0.738 175.573 174.900 -0.109 0.000 1.233 296 G CA -0.504 44.584 45.100 -0.021 0.000 0.885 296 G HN 0.852 nan 8.290 nan 0.000 0.490 297 M N 2.616 122.113 119.600 -0.172 0.000 2.149 297 M HA -0.118 4.463 4.480 0.169 0.000 0.261 297 M C 1.252 177.277 176.300 -0.457 0.000 1.064 297 M CA 1.741 56.813 55.300 -0.380 0.000 1.102 297 M CB -0.027 32.228 32.600 -0.574 0.000 1.369 297 M HN 0.716 nan 8.290 nan 0.000 0.408 298 Y N -1.019 119.296 120.300 0.025 0.000 2.500 298 Y HA 0.143 4.795 4.550 0.169 0.000 0.284 298 Y C 1.744 177.670 175.900 0.045 0.000 1.118 298 Y CA 0.673 58.798 58.100 0.041 0.000 1.241 298 Y CB 0.213 38.708 38.460 0.058 0.000 1.171 298 Y HN 0.077 nan 8.280 nan 0.000 0.540 299 K N -0.069 120.443 120.400 0.187 0.000 2.358 299 K HA 0.387 4.809 4.320 0.169 0.000 0.197 299 K C 0.526 177.204 176.600 0.129 0.000 1.025 299 K CA 0.466 56.839 56.287 0.143 0.000 1.104 299 K CB 0.747 33.316 32.500 0.115 0.000 0.855 299 K HN 0.342 nan 8.250 nan 0.000 0.531 300 G N 0.739 109.584 108.800 0.075 0.000 2.582 300 G HA2 -0.267 3.795 3.960 0.169 0.000 0.222 300 G HA3 -0.267 3.795 3.960 0.169 0.000 0.222 300 G C -1.222 173.719 174.900 0.069 0.000 1.311 300 G CA -0.925 44.203 45.100 0.045 0.000 0.915 300 G HN 0.071 nan 8.290 nan 0.000 0.528 301 Y N 0.706 121.075 120.300 0.114 0.000 2.346 301 Y HA 0.603 5.255 4.550 0.169 0.000 0.330 301 Y C 0.868 176.902 175.900 0.223 0.000 1.178 301 Y CA 1.281 59.430 58.100 0.082 0.000 1.331 301 Y CB 0.996 39.493 38.460 0.062 0.000 1.253 301 Y HN 0.923 nan 8.280 nan 0.000 0.529 302 Y N 0.830 121.311 120.300 0.301 0.000 2.732 302 Y HA 0.506 5.157 4.550 0.170 0.000 0.342 302 Y C -1.964 174.142 175.900 0.343 0.000 1.203 302 Y CA -2.476 55.791 58.100 0.278 0.000 1.092 302 Y CB 0.660 39.208 38.460 0.147 0.000 1.345 302 Y HN 0.609 nan 8.280 nan 0.000 0.458 303 W N 1.548 123.027 121.300 0.297 0.000 2.799 303 W HA 0.864 5.625 4.660 0.168 0.000 0.349 303 W C -2.313 174.382 176.519 0.293 0.000 1.100 303 W CA -1.701 55.746 57.345 0.171 0.000 1.174 303 W CB 1.023 30.545 29.460 0.104 0.000 1.427 303 W HN 0.566 nan 8.180 nan 0.000 0.547 304 V N 3.035 123.123 119.914 0.290 0.000 2.448 304 V HA 0.256 4.477 4.120 0.169 0.000 0.295 304 V C 0.114 176.273 176.094 0.109 0.000 1.025 304 V CA -0.989 61.370 62.300 0.099 0.000 0.859 304 V CB 1.437 33.356 31.823 0.160 0.000 0.988 304 V HN 0.531 nan 8.190 nan 0.000 0.431 305 K N 4.117 124.443 120.400 -0.124 0.000 2.205 305 K HA 0.809 5.230 4.320 0.169 0.000 0.279 305 K C -0.460 176.198 176.600 0.095 0.000 1.027 305 K CA -0.031 56.294 56.287 0.064 0.000 0.932 305 K CB 1.351 33.806 32.500 -0.075 0.000 1.032 305 K HN 0.881 nan 8.250 nan 0.000 0.466 306 A N 3.012 125.925 122.820 0.155 0.000 2.586 306 A HA 0.262 4.684 4.320 0.169 0.000 0.290 306 A C -0.680 176.999 177.584 0.159 0.000 1.086 306 A CA -0.744 51.372 52.037 0.132 0.000 0.665 306 A CB 1.227 20.302 19.000 0.126 0.000 1.279 306 A HN 0.827 nan 8.150 nan 0.000 0.423 307 D N -0.091 120.411 120.400 0.170 0.000 2.271 307 D HA 0.352 5.093 4.640 0.169 0.000 0.206 307 D C 0.672 177.166 176.300 0.324 0.000 0.967 307 D CA 1.741 55.881 54.000 0.233 0.000 0.867 307 D CB 0.623 41.552 40.800 0.214 0.000 0.960 307 D HN 0.812 nan 8.370 nan 0.000 0.509 308 A N 0.368 123.345 122.820 0.263 0.000 2.449 308 A HA 0.577 4.998 4.320 0.169 0.000 0.302 308 A C -1.098 176.599 177.584 0.187 0.000 1.048 308 A CA -0.501 51.683 52.037 0.245 0.000 0.708 308 A CB 2.164 21.381 19.000 0.362 0.000 1.274 308 A HN -0.101 nan 8.150 nan 0.000 0.410 309 V N 3.054 123.068 119.914 0.167 0.000 2.483 309 V HA 0.390 4.612 4.120 0.169 0.000 0.297 309 V C -0.630 175.564 176.094 0.166 0.000 1.027 309 V CA -0.151 62.227 62.300 0.130 0.000 0.855 309 V CB 1.467 33.340 31.823 0.084 0.000 0.995 309 V HN 0.727 nan 8.190 nan 0.000 0.424 310 I N 6.146 126.803 120.570 0.146 0.000 2.307 310 I HA 0.371 4.643 4.170 0.169 0.000 0.289 310 I C -0.403 175.766 176.117 0.088 0.000 1.021 310 I CA -0.312 61.075 61.300 0.145 0.000 1.224 310 I CB 1.056 39.112 38.000 0.092 0.000 1.376 310 I HN 0.358 nan 8.210 nan 0.000 0.470 311 L N 6.658 127.931 121.223 0.082 0.000 2.278 311 L HA 0.507 4.948 4.340 0.169 0.000 0.287 311 L C 0.668 177.569 176.870 0.052 0.000 1.072 311 L CA -0.149 54.721 54.840 0.050 0.000 0.819 311 L CB 0.971 43.049 42.059 0.031 0.000 1.176 311 L HN 0.713 nan 8.230 nan 0.000 0.435 312 A N 1.269 124.114 122.820 0.041 0.000 3.105 312 A HA 0.279 4.701 4.320 0.169 0.000 0.297 312 A C 0.992 178.595 177.584 0.031 0.000 0.977 312 A CA -0.244 51.820 52.037 0.045 0.000 1.020 312 A CB -0.194 18.838 19.000 0.052 0.000 1.098 312 A HN 0.744 nan 8.150 nan 0.000 0.497 313 T N -3.059 111.510 114.554 0.026 0.000 3.129 313 T HA 0.440 4.891 4.350 0.169 0.000 0.251 313 T C 1.250 175.963 174.700 0.020 0.000 1.117 313 T CA 0.872 62.984 62.100 0.021 0.000 1.034 313 T CB -0.304 68.576 68.868 0.019 0.000 0.968 313 T HN 1.978 nan 8.240 nan 0.000 0.526 314 G N 0.356 109.165 108.800 0.015 0.000 2.645 314 G HA2 0.161 4.222 3.960 0.169 0.000 0.246 314 G HA3 0.161 4.222 3.960 0.169 0.000 0.246 314 G C 0.210 175.098 174.900 -0.021 0.000 1.322 314 G CA -0.471 44.623 45.100 -0.010 0.000 0.898 314 G HN 0.931 nan 8.290 nan 0.000 0.573 315 G N -1.836 106.911 108.800 -0.087 0.000 2.641 315 G HA2 0.752 4.813 3.960 0.169 0.000 0.239 315 G HA3 0.752 4.813 3.960 0.169 0.000 0.239 315 G C 0.193 175.119 174.900 0.043 0.000 1.402 315 G CA 0.300 45.341 45.100 -0.098 0.000 1.046 315 G HN 1.727 nan 8.290 nan 0.000 0.565 316 F N -2.114 117.785 119.950 -0.086 0.000 2.790 316 F HA 0.662 5.299 4.527 0.183 0.000 0.371 316 F C 1.259 177.035 175.800 -0.040 0.000 1.293 316 F CA -0.514 57.455 58.000 -0.051 0.000 1.205 316 F CB 0.263 39.238 39.000 -0.041 0.000 1.047 316 F HN 0.360 nan 8.300 nan 0.000 0.510 317 A N 0.432 123.117 122.820 -0.226 0.000 2.167 317 A HA -0.003 4.418 4.320 0.169 0.000 0.214 317 A C 2.161 179.728 177.584 -0.030 0.000 1.151 317 A CA 1.012 52.938 52.037 -0.185 0.000 0.735 317 A CB -0.245 18.632 19.000 -0.206 0.000 0.802 317 A HN 0.331 nan 8.150 nan 0.000 0.467 318 K N 0.797 121.205 120.400 0.014 0.000 2.296 318 K HA -0.026 4.395 4.320 0.169 0.000 0.200 318 K C 0.626 177.272 176.600 0.075 0.000 1.048 318 K CA 0.525 56.839 56.287 0.045 0.000 0.966 318 K CB -0.177 32.352 32.500 0.048 0.000 0.754 318 K HN 0.341 nan 8.250 nan 0.000 0.466 319 N N 1.652 120.421 118.700 0.115 0.000 2.739 319 N HA -0.034 4.807 4.740 0.169 0.000 0.266 319 N C 0.105 175.693 175.510 0.131 0.000 1.168 319 N CA 0.148 53.275 53.050 0.128 0.000 1.055 319 N CB -0.465 38.120 38.487 0.163 0.000 1.393 319 N HN 0.288 nan 8.380 nan 0.000 0.514 320 N N 1.725 120.481 118.700 0.093 0.000 2.289 320 N HA -0.226 4.616 4.740 0.169 0.000 0.184 320 N C 1.316 176.871 175.510 0.075 0.000 1.016 320 N CA 1.554 54.656 53.050 0.086 0.000 0.872 320 N CB 0.426 38.961 38.487 0.079 0.000 0.973 320 N HN 0.707 nan 8.380 nan 0.000 0.433 321 E N 1.577 121.813 120.200 0.061 0.000 2.077 321 E HA -0.206 4.245 4.350 0.169 0.000 0.193 321 E C 1.978 178.598 176.600 0.034 0.000 0.989 321 E CA 1.373 57.795 56.400 0.037 0.000 0.800 321 E CB -0.678 29.035 29.700 0.022 0.000 0.746 321 E HN 0.470 nan 8.360 nan 0.000 0.452 322 R N -0.514 120.013 120.500 0.045 0.000 2.073 322 R HA -0.019 4.423 4.340 0.169 0.000 0.229 322 R C 2.498 178.868 176.300 0.116 0.000 1.120 322 R CA 1.188 57.293 56.100 0.009 0.000 0.967 322 R CB -0.411 29.828 30.300 -0.101 0.000 0.862 322 R HN 0.313 nan 8.270 nan 0.000 0.436 323 V N 1.098 121.145 119.914 0.222 0.000 2.255 323 V HA -0.263 3.958 4.120 0.169 0.000 0.247 323 V C 2.404 178.548 176.094 0.084 0.000 1.051 323 V CA 2.083 64.502 62.300 0.199 0.000 1.018 323 V CB -0.753 31.137 31.823 0.111 0.000 0.641 323 V HN 0.570 nan 8.190 nan 0.000 0.445 324 A N 0.013 122.864 122.820 0.052 0.000 2.024 324 A HA -0.261 4.160 4.320 0.169 0.000 0.220 324 A C 2.483 180.075 177.584 0.014 0.000 1.164 324 A CA 2.378 54.429 52.037 0.023 0.000 0.643 324 A CB -0.542 18.475 19.000 0.029 0.000 0.806 324 A HN 0.450 nan 8.150 nan 0.000 0.451 325 K N -0.310 120.098 120.400 0.013 0.000 2.057 325 K HA 0.005 4.426 4.320 0.169 0.000 0.207 325 K C 1.894 178.490 176.600 -0.007 0.000 1.049 325 K CA 1.572 57.857 56.287 -0.004 0.000 0.931 325 K CB -0.866 31.622 32.500 -0.021 0.000 0.714 325 K HN 0.569 nan 8.250 nan 0.000 0.440 326 L N 0.028 121.257 121.223 0.010 0.000 2.162 326 L HA 0.208 4.649 4.340 0.169 0.000 0.205 326 L C 1.088 177.957 176.870 -0.002 0.000 1.086 326 L CA 1.100 55.945 54.840 0.008 0.000 0.778 326 L CB 0.171 42.262 42.059 0.055 0.000 0.928 326 L HN 0.344 nan 8.230 nan 0.000 0.446 327 D N -1.247 119.154 120.400 0.001 0.000 2.358 327 D HA 0.192 4.933 4.640 0.169 0.000 0.253 327 D C -2.126 174.154 176.300 -0.033 0.000 1.288 327 D CA -1.686 52.301 54.000 -0.023 0.000 0.950 327 D CB 1.793 42.569 40.800 -0.039 0.000 1.197 327 D HN -0.162 nan 8.370 nan 0.000 0.550 328 P HA -0.077 nan 4.420 nan 0.000 0.226 328 P C 1.296 178.582 177.300 -0.023 0.000 1.153 328 P CA 0.671 63.763 63.100 -0.013 0.000 0.777 328 P CB 0.253 31.951 31.700 -0.003 0.000 0.794 329 S N -1.216 114.453 115.700 -0.053 0.000 2.522 329 S HA 0.004 4.576 4.470 0.169 0.000 0.227 329 S C 1.563 176.035 174.600 -0.213 0.000 0.986 329 S CA 0.605 58.764 58.200 -0.068 0.000 0.929 329 S CB -1.218 61.945 63.200 -0.062 0.000 0.769 329 S HN 0.127 nan 8.310 nan 0.000 0.529 330 L N 0.515 121.567 121.223 -0.284 0.000 2.567 330 L HA 0.288 4.730 4.340 0.169 0.000 0.225 330 L C 1.165 177.941 176.870 -0.156 0.000 1.119 330 L CA -0.097 54.407 54.840 -0.560 0.000 0.871 330 L CB -0.152 41.665 42.059 -0.404 0.000 1.036 330 L HN 0.242 nan 8.230 nan 0.000 0.459 331 K N 1.005 121.407 120.400 0.003 0.000 2.484 331 K HA 0.137 4.558 4.320 0.169 0.000 0.280 331 K C 1.124 177.844 176.600 0.199 0.000 1.013 331 K CA 1.018 57.358 56.287 0.088 0.000 1.029 331 K CB 0.383 32.919 32.500 0.060 0.000 0.902 331 K HN 0.208 nan 8.250 nan 0.000 0.481 332 G N 3.663 112.572 108.800 0.181 0.000 2.241 332 G HA2 -0.268 3.794 3.960 0.169 0.000 0.244 332 G HA3 -0.268 3.794 3.960 0.169 0.000 0.244 332 G C -0.090 174.930 174.900 0.200 0.000 0.998 332 G CA -0.145 45.056 45.100 0.168 0.000 0.621 332 G HN 0.541 nan 8.290 nan 0.000 0.519 333 F N 1.677 121.628 119.950 0.002 0.000 2.518 333 F HA 0.528 5.100 4.527 0.075 0.000 0.359 333 F C 1.581 177.378 175.800 -0.005 0.000 1.118 333 F CA -0.552 57.446 58.000 -0.003 0.000 1.287 333 F CB 0.414 39.417 39.000 0.005 0.000 1.132 333 F HN 0.087 nan 8.300 nan 0.000 0.587 334 I N 1.653 122.267 120.570 0.074 0.000 2.836 334 I HA 0.037 4.308 4.170 0.169 0.000 0.285 334 I C 0.549 176.720 176.117 0.091 0.000 1.174 334 I CA 0.236 61.563 61.300 0.045 0.000 1.405 334 I CB 0.725 38.710 38.000 -0.025 0.000 1.385 334 I HN 0.469 nan 8.210 nan 0.000 0.594 335 S N 1.245 116.981 115.700 0.059 0.000 2.593 335 S HA 0.305 4.876 4.470 0.169 0.000 0.297 335 S C 0.808 175.428 174.600 0.034 0.000 1.112 335 S CA -0.442 57.796 58.200 0.063 0.000 1.043 335 S CB 1.377 64.604 63.200 0.046 0.000 1.054 335 S HN 0.757 nan 8.310 nan 0.000 0.516 336 T N 0.563 115.158 114.554 0.068 0.000 3.100 336 T HA 0.209 4.661 4.350 0.169 0.000 0.253 336 T C 0.527 175.252 174.700 0.042 0.000 1.118 336 T CA 0.085 62.221 62.100 0.059 0.000 1.058 336 T CB -0.561 68.414 68.868 0.177 0.000 0.953 336 T HN 0.532 nan 8.240 nan 0.000 0.515 337 N N 2.071 120.785 118.700 0.024 0.000 2.463 337 N HA 0.282 5.123 4.740 0.169 0.000 0.270 337 N C -0.085 175.426 175.510 0.000 0.000 1.205 337 N CA -0.759 52.294 53.050 0.006 0.000 0.974 337 N CB 0.822 39.303 38.487 -0.010 0.000 1.197 337 N HN 0.485 nan 8.380 nan 0.000 0.504 338 Q N 0.769 120.576 119.800 0.011 0.000 2.524 338 Q HA 0.115 4.556 4.340 0.169 0.000 0.246 338 Q C -2.019 174.002 176.000 0.035 0.000 1.063 338 Q CA -0.694 55.129 55.803 0.033 0.000 0.945 338 Q CB 0.117 28.887 28.738 0.053 0.000 1.292 338 Q HN 0.332 nan 8.270 nan 0.000 0.518 339 P HA -0.064 nan 4.420 nan 0.000 0.223 339 P C 0.501 177.871 177.300 0.116 0.000 1.151 339 P CA 1.554 64.702 63.100 0.079 0.000 0.787 339 P CB 0.028 31.796 31.700 0.113 0.000 0.788 340 G N -0.414 108.457 108.800 0.119 0.000 3.284 340 G HA2 0.288 4.350 3.960 0.169 0.000 0.236 340 G HA3 0.288 4.350 3.960 0.169 0.000 0.236 340 G C 0.701 175.644 174.900 0.072 0.000 1.158 340 G CA 0.088 45.248 45.100 0.100 0.000 0.774 340 G HN 0.348 nan 8.290 nan 0.000 0.545 341 A N 1.044 123.900 122.820 0.060 0.000 3.091 341 A HA 0.474 4.895 4.320 0.169 0.000 0.264 341 A C 1.249 178.877 177.584 0.074 0.000 1.673 341 A CA 0.071 52.136 52.037 0.045 0.000 1.362 341 A CB -0.364 18.641 19.000 0.009 0.000 1.137 341 A HN 0.832 nan 8.150 nan 0.000 0.617 342 V N -1.674 118.294 119.914 0.091 0.000 3.477 342 V HA 0.572 4.793 4.120 0.169 0.000 0.297 342 V C 0.994 177.161 176.094 0.122 0.000 1.433 342 V CA 0.614 62.982 62.300 0.114 0.000 1.052 342 V CB -0.484 31.381 31.823 0.071 0.000 0.895 342 V HN 1.624 nan 8.190 nan 0.000 0.438 343 G N 1.815 110.686 108.800 0.119 0.000 2.141 343 G HA2 -0.281 3.781 3.960 0.169 0.000 0.231 343 G HA3 -0.281 3.781 3.960 0.169 0.000 0.231 343 G C 0.449 175.345 174.900 -0.007 0.000 0.984 343 G CA 0.519 45.663 45.100 0.072 0.000 0.660 343 G HN 0.687 nan 8.290 nan 0.000 0.525 344 D N 0.788 121.191 120.400 0.006 0.000 2.117 344 D HA -0.052 4.689 4.640 0.169 0.000 0.197 344 D C 2.329 178.624 176.300 -0.010 0.000 0.987 344 D CA 1.776 55.770 54.000 -0.010 0.000 0.829 344 D CB -1.239 39.559 40.800 -0.003 0.000 0.961 344 D HN 0.739 nan 8.370 nan 0.000 0.460 345 G N 1.031 109.834 108.800 0.005 0.000 2.469 345 G HA2 -0.226 3.835 3.960 0.169 0.000 0.220 345 G HA3 -0.226 3.835 3.960 0.169 0.000 0.220 345 G C 1.914 176.813 174.900 -0.003 0.000 1.136 345 G CA 0.764 45.868 45.100 0.006 0.000 0.759 345 G HN 0.309 nan 8.290 nan 0.000 0.562 346 L N 0.339 121.557 121.223 -0.008 0.000 2.046 346 L HA -0.072 4.370 4.340 0.169 0.000 0.208 346 L C 2.583 179.424 176.870 -0.048 0.000 1.077 346 L CA 1.259 56.082 54.840 -0.029 0.000 0.747 346 L CB -0.347 41.677 42.059 -0.058 0.000 0.896 346 L HN 0.121 nan 8.230 nan 0.000 0.432 347 D N -0.459 119.907 120.400 -0.057 0.000 2.123 347 D HA -0.166 4.576 4.640 0.169 0.000 0.196 347 D C 2.292 178.569 176.300 -0.039 0.000 0.992 347 D CA 1.099 55.066 54.000 -0.056 0.000 0.833 347 D CB -0.331 40.437 40.800 -0.053 0.000 0.954 347 D HN 0.111 nan 8.370 nan 0.000 0.455 348 V N 1.493 121.391 119.914 -0.027 0.000 2.287 348 V HA -0.265 3.956 4.120 0.169 0.000 0.248 348 V C 2.549 178.629 176.094 -0.024 0.000 1.053 348 V CA 1.871 64.159 62.300 -0.020 0.000 1.027 348 V CB -0.885 30.932 31.823 -0.010 0.000 0.646 348 V HN 0.202 nan 8.190 nan 0.000 0.447 349 A N -0.498 122.307 122.820 -0.024 0.000 1.851 349 A HA -0.292 4.129 4.320 0.169 0.000 0.216 349 A C 2.199 179.761 177.584 -0.037 0.000 1.195 349 A CA 2.149 54.168 52.037 -0.029 0.000 0.622 349 A CB -0.646 18.338 19.000 -0.026 0.000 0.831 349 A HN 0.602 nan 8.150 nan 0.000 0.444 350 E N -0.299 119.876 120.200 -0.042 0.000 2.070 350 E HA -0.221 4.230 4.350 0.169 0.000 0.197 350 E C 1.756 178.331 176.600 -0.043 0.000 1.004 350 E CA 1.282 57.655 56.400 -0.045 0.000 0.805 350 E CB -0.242 29.426 29.700 -0.053 0.000 0.744 350 E HN 0.544 nan 8.360 nan 0.000 0.451 351 N N 0.232 118.907 118.700 -0.041 0.000 2.348 351 N HA -0.137 4.704 4.740 0.169 0.000 0.185 351 N C 1.202 176.689 175.510 -0.038 0.000 1.019 351 N CA 1.114 54.141 53.050 -0.039 0.000 0.880 351 N CB -0.117 38.348 38.487 -0.036 0.000 0.965 351 N HN 0.125 nan 8.380 nan 0.000 0.437 352 A N -0.832 121.965 122.820 -0.038 0.000 2.275 352 A HA 0.491 4.913 4.320 0.169 0.000 0.212 352 A C 1.502 179.061 177.584 -0.042 0.000 1.201 352 A CA 0.743 52.757 52.037 -0.038 0.000 0.843 352 A CB -0.006 18.972 19.000 -0.037 0.000 0.873 352 A HN 0.299 nan 8.150 nan 0.000 0.492 353 G N -1.828 106.947 108.800 -0.042 0.000 2.201 353 G HA2 -0.017 4.045 3.960 0.169 0.000 0.212 353 G HA3 -0.017 4.045 3.960 0.169 0.000 0.212 353 G C 0.700 175.573 174.900 -0.045 0.000 0.994 353 G CA 0.019 45.094 45.100 -0.042 0.000 0.644 353 G HN 1.346 nan 8.290 nan 0.000 0.508 354 G N 0.435 109.207 108.800 -0.047 0.000 2.442 354 G HA2 0.681 4.743 3.960 0.169 0.000 0.249 354 G HA3 0.681 4.743 3.960 0.169 0.000 0.249 354 G C 0.311 175.186 174.900 -0.042 0.000 1.263 354 G CA 0.935 46.006 45.100 -0.048 0.000 0.846 354 G HN 1.498 nan 8.290 nan 0.000 0.555 355 A N 1.779 124.576 122.820 -0.039 0.000 2.306 355 A HA 0.782 5.204 4.320 0.169 0.000 0.330 355 A C 0.119 177.683 177.584 -0.033 0.000 1.146 355 A CA -0.671 51.344 52.037 -0.036 0.000 0.827 355 A CB 0.942 19.923 19.000 -0.032 0.000 1.178 355 A HN 0.676 nan 8.150 nan 0.000 0.490 356 L N 0.815 122.017 121.223 -0.034 0.000 2.387 356 L HA 0.699 5.141 4.340 0.169 0.000 0.266 356 L C 0.230 177.086 176.870 -0.022 0.000 1.059 356 L CA -0.721 54.102 54.840 -0.028 0.000 0.801 356 L CB 1.351 43.386 42.059 -0.039 0.000 1.223 356 L HN 0.934 nan 8.230 nan 0.000 0.456 357 K N -1.102 119.293 120.400 -0.009 0.000 2.568 357 K HA 0.348 4.770 4.320 0.169 0.000 0.273 357 K C -1.163 175.447 176.600 0.018 0.000 0.951 357 K CA -0.761 55.524 56.287 -0.004 0.000 0.854 357 K CB 1.890 34.392 32.500 0.003 0.000 1.424 357 K HN 0.424 nan 8.250 nan 0.000 0.427 358 D N 0.912 121.311 120.400 -0.001 0.000 3.076 358 D HA -0.150 4.592 4.640 0.169 0.000 0.218 358 D C 0.806 177.084 176.300 -0.037 0.000 1.156 358 D CA 1.169 55.176 54.000 0.012 0.000 0.921 358 D CB -0.517 40.416 40.800 0.221 0.000 1.113 358 D HN 0.636 nan 8.370 nan 0.000 0.418 359 M N -0.170 119.408 119.600 -0.037 0.000 2.279 359 M HA -0.149 4.432 4.480 0.169 0.000 0.264 359 M C 2.298 178.615 176.300 0.028 0.000 1.062 359 M CA 1.491 56.823 55.300 0.054 0.000 1.099 359 M CB -0.634 31.977 32.600 0.018 0.000 1.394 359 M HN 0.364 nan 8.290 nan 0.000 0.426 360 Q N -0.131 119.569 119.800 -0.167 0.000 2.378 360 Q HA -0.120 4.321 4.340 0.169 0.000 0.205 360 Q C -0.387 175.523 176.000 -0.149 0.000 0.954 360 Q CA 0.770 56.465 55.803 -0.180 0.000 0.901 360 Q CB -0.727 27.848 28.738 -0.272 0.000 0.981 360 Q HN 0.364 nan 8.270 nan 0.000 0.483 361 Y N 1.658 121.980 120.300 0.037 0.000 2.640 361 Y HA 0.366 5.014 4.550 0.164 0.000 0.355 361 Y C 0.143 176.047 175.900 0.005 0.000 1.088 361 Y CA -0.932 57.180 58.100 0.020 0.000 1.443 361 Y CB -0.108 38.367 38.460 0.026 0.000 1.224 361 Y HN -0.002 nan 8.280 nan 0.000 0.516 362 I N 2.999 123.646 120.570 0.128 0.000 2.406 362 I HA 0.253 4.525 4.170 0.169 0.000 0.290 362 I C -0.202 175.930 176.117 0.025 0.000 0.999 362 I CA -0.990 60.320 61.300 0.016 0.000 1.124 362 I CB 1.866 39.833 38.000 -0.054 0.000 1.289 362 I HN 0.406 nan 8.210 nan 0.000 0.441 363 Q N 4.915 124.744 119.800 0.049 0.000 2.261 363 Q HA 0.638 5.080 4.340 0.169 0.000 0.252 363 Q C -0.765 175.280 176.000 0.076 0.000 0.915 363 Q CA -0.563 55.277 55.803 0.062 0.000 0.915 363 Q CB 1.583 30.381 28.738 0.100 0.000 1.204 363 Q HN 0.784 nan 8.270 nan 0.000 0.421 364 A N 4.087 126.935 122.820 0.045 0.000 2.292 364 A HA 0.255 4.676 4.320 0.169 0.000 0.319 364 A C -1.028 176.609 177.584 0.088 0.000 1.206 364 A CA -0.599 51.486 52.037 0.080 0.000 0.835 364 A CB 0.687 19.712 19.000 0.042 0.000 1.164 364 A HN 0.879 nan 8.150 nan 0.000 0.505 365 H N 3.704 122.775 119.070 0.001 0.000 2.722 365 H HA 0.159 4.716 4.556 0.003 0.000 0.328 365 H C -1.894 173.383 175.328 -0.084 0.000 1.067 365 H CA -1.388 54.555 56.048 -0.175 0.000 1.447 365 H CB 1.435 30.906 29.762 -0.486 0.000 1.469 365 H HN 0.315 nan 8.280 nan 0.000 0.544 366 P HA -0.091 nan 4.420 nan 0.000 0.216 366 P C 0.218 177.575 177.300 0.095 0.000 1.153 366 P CA 1.649 64.755 63.100 0.010 0.000 0.848 366 P CB 0.202 31.857 31.700 -0.076 0.000 0.787 367 T N -2.613 112.077 114.554 0.227 0.000 3.332 367 T HA 0.500 4.952 4.350 0.169 0.000 0.385 367 T C -0.288 174.382 174.700 -0.049 0.000 1.695 367 T CA -0.834 61.312 62.100 0.077 0.000 1.397 367 T CB -0.637 68.254 68.868 0.038 0.000 1.100 367 T HN -0.179 nan 8.240 nan 0.000 0.669 368 L N 2.574 123.755 121.223 -0.070 0.000 2.417 368 L HA 0.570 5.011 4.340 0.169 0.000 0.268 368 L C 0.611 177.397 176.870 -0.139 0.000 1.158 368 L CA -0.085 54.674 54.840 -0.135 0.000 0.819 368 L CB 1.278 43.286 42.059 -0.085 0.000 1.112 368 L HN 0.616 nan 8.230 nan 0.000 0.458 369 S N 3.214 118.821 115.700 -0.154 0.000 2.455 369 S HA 0.124 4.696 4.470 0.169 0.000 0.278 369 S C 1.293 175.817 174.600 -0.128 0.000 1.216 369 S CA -0.566 57.547 58.200 -0.145 0.000 1.055 369 S CB 0.643 63.761 63.200 -0.137 0.000 0.939 369 S HN 0.581 nan 8.310 nan 0.000 0.494 370 V N 6.069 125.897 119.914 -0.143 0.000 2.250 370 V HA -0.222 3.999 4.120 0.169 0.000 0.250 370 V C 2.593 178.621 176.094 -0.110 0.000 1.060 370 V CA 2.515 64.733 62.300 -0.136 0.000 1.030 370 V CB -0.897 30.831 31.823 -0.158 0.000 0.643 370 V HN 0.935 nan 8.190 nan 0.000 0.445 371 K N 0.232 120.575 120.400 -0.095 0.000 1.973 371 K HA -0.138 4.283 4.320 0.169 0.000 0.212 371 K C 2.078 178.630 176.600 -0.081 0.000 1.047 371 K CA 1.885 58.127 56.287 -0.074 0.000 0.937 371 K CB -0.832 31.639 32.500 -0.049 0.000 0.721 371 K HN 0.464 nan 8.250 nan 0.000 0.440 372 G N -1.183 107.575 108.800 -0.070 0.000 2.572 372 G HA2 0.026 4.087 3.960 0.169 0.000 0.216 372 G HA3 0.026 4.087 3.960 0.169 0.000 0.216 372 G C 0.880 175.725 174.900 -0.091 0.000 1.133 372 G CA 0.555 45.617 45.100 -0.064 0.000 0.791 372 G HN 0.635 nan 8.290 nan 0.000 0.538 373 G N -1.011 107.727 108.800 -0.103 0.000 2.203 373 G HA2 -0.072 3.990 3.960 0.169 0.000 0.263 373 G HA3 -0.072 3.990 3.960 0.169 0.000 0.263 373 G C 0.317 175.145 174.900 -0.119 0.000 1.012 373 G CA 0.888 45.919 45.100 -0.115 0.000 0.749 373 G HN 1.584 nan 8.290 nan 0.000 0.512 374 V N -3.487 116.370 119.914 -0.096 0.000 2.864 374 V HA 0.866 5.088 4.120 0.169 0.000 0.314 374 V C 0.753 176.788 176.094 -0.098 0.000 1.073 374 V CA -1.564 60.691 62.300 -0.076 0.000 0.956 374 V CB 1.999 33.821 31.823 -0.001 0.000 1.023 374 V HN 0.369 nan 8.190 nan 0.000 0.435 375 M N 3.018 122.550 119.600 -0.114 0.000 2.245 375 M HA 0.405 4.987 4.480 0.169 0.000 0.344 375 M C -0.914 175.258 176.300 -0.215 0.000 1.170 375 M CA 0.294 55.441 55.300 -0.255 0.000 1.135 375 M CB 1.107 33.523 32.600 -0.306 0.000 1.574 375 M HN 0.698 nan 8.290 nan 0.000 0.452 376 V N 4.643 124.352 119.914 -0.343 0.000 2.334 376 V HA 0.182 4.403 4.120 0.169 0.000 0.281 376 V C 0.528 176.517 176.094 -0.174 0.000 1.016 376 V CA -0.763 61.256 62.300 -0.467 0.000 0.832 376 V CB 1.053 32.500 31.823 -0.626 0.000 0.999 376 V HN 0.979 nan 8.190 nan 0.000 0.439 377 T N 2.607 117.195 114.554 0.058 0.000 2.946 377 T HA -0.043 4.409 4.350 0.169 0.000 0.312 377 T C 1.271 176.023 174.700 0.087 0.000 1.066 377 T CA 0.546 62.716 62.100 0.116 0.000 1.138 377 T CB 0.489 69.451 68.868 0.156 0.000 1.014 377 T HN 0.957 nan 8.240 nan 0.000 0.544 378 E N 3.148 123.421 120.200 0.123 0.000 2.209 378 E HA -0.126 4.325 4.350 0.169 0.000 0.196 378 E C 2.094 178.698 176.600 0.007 0.000 0.993 378 E CA 1.231 57.651 56.400 0.034 0.000 0.819 378 E CB -0.391 29.295 29.700 -0.024 0.000 0.745 378 E HN 0.810 nan 8.360 nan 0.000 0.477 379 A N 0.021 122.856 122.820 0.025 0.000 2.125 379 A HA -0.120 4.301 4.320 0.169 0.000 0.219 379 A C 2.251 179.815 177.584 -0.032 0.000 1.156 379 A CA 1.137 53.174 52.037 0.001 0.000 0.671 379 A CB -0.359 18.646 19.000 0.009 0.000 0.794 379 A HN 0.226 nan 8.150 nan 0.000 0.459 380 V N -0.225 119.665 119.914 -0.040 0.000 2.343 380 V HA -0.269 3.953 4.120 0.169 0.000 0.247 380 V C 2.654 178.693 176.094 -0.091 0.000 1.051 380 V CA 2.335 64.565 62.300 -0.116 0.000 1.036 380 V CB -0.709 31.041 31.823 -0.121 0.000 0.654 380 V HN 0.571 nan 8.190 nan 0.000 0.451 381 R N 0.025 120.495 120.500 -0.050 0.000 2.057 381 R HA -0.012 4.429 4.340 0.169 0.000 0.229 381 R C 2.560 178.842 176.300 -0.031 0.000 1.136 381 R CA 1.297 57.372 56.100 -0.042 0.000 0.952 381 R CB -1.037 29.231 30.300 -0.053 0.000 0.848 381 R HN 0.547 nan 8.270 nan 0.000 0.430 382 G N 1.402 110.185 108.800 -0.028 0.000 2.503 382 G HA2 -0.310 3.751 3.960 0.169 0.000 0.221 382 G HA3 -0.310 3.751 3.960 0.169 0.000 0.221 382 G C 1.092 175.985 174.900 -0.011 0.000 1.131 382 G CA 1.241 46.331 45.100 -0.016 0.000 0.756 382 G HN 0.267 nan 8.290 nan 0.000 0.572 383 N N 0.219 118.903 118.700 -0.027 0.000 2.521 383 N HA 0.260 5.101 4.740 0.169 0.000 0.188 383 N C 1.495 177.004 175.510 -0.001 0.000 1.146 383 N CA 1.082 54.116 53.050 -0.026 0.000 0.893 383 N CB 0.373 38.824 38.487 -0.060 0.000 0.975 383 N HN 0.481 nan 8.380 nan 0.000 0.451 384 G N -1.922 106.887 108.800 0.014 0.000 2.370 384 G HA2 -0.073 3.989 3.960 0.169 0.000 0.174 384 G HA3 -0.073 3.989 3.960 0.169 0.000 0.174 384 G C 0.201 175.135 174.900 0.057 0.000 1.002 384 G CA -0.164 44.978 45.100 0.071 0.000 0.730 384 G HN 0.478 nan 8.290 nan 0.000 0.497 385 A N 0.635 123.469 122.820 0.023 0.000 2.507 385 A HA 0.624 5.046 4.320 0.169 0.000 0.235 385 A C 0.847 178.388 177.584 -0.073 0.000 1.070 385 A CA 0.731 52.803 52.037 0.058 0.000 0.768 385 A CB -0.070 18.986 19.000 0.095 0.000 1.011 385 A HN 1.502 nan 8.150 nan 0.000 0.502 386 I N -1.397 119.087 120.570 -0.143 0.000 3.076 386 I HA 0.737 5.009 4.170 0.169 0.000 0.313 386 I C -0.680 175.339 176.117 -0.163 0.000 1.053 386 I CA -1.088 60.042 61.300 -0.283 0.000 1.048 386 I CB 1.310 39.007 38.000 -0.504 0.000 1.264 386 I HN 0.450 nan 8.210 nan 0.000 0.498 387 L N 3.074 124.150 121.223 -0.244 0.000 2.334 387 L HA 0.735 5.176 4.340 0.169 0.000 0.276 387 L C -0.453 176.351 176.870 -0.110 0.000 1.014 387 L CA -0.946 53.791 54.840 -0.173 0.000 0.815 387 L CB 1.930 43.802 42.059 -0.312 0.000 1.268 387 L HN 0.593 nan 8.230 nan 0.000 0.428 388 V N -1.023 118.992 119.914 0.168 0.000 2.962 388 V HA 0.664 4.885 4.120 0.169 0.000 0.313 388 V C -0.685 175.673 176.094 0.440 0.000 1.099 388 V CA -0.863 61.590 62.300 0.255 0.000 0.971 388 V CB 1.778 33.666 31.823 0.109 0.000 1.028 388 V HN 0.852 nan 8.190 nan 0.000 0.430 389 N N 2.481 121.386 118.700 0.342 0.000 2.495 389 N HA 0.399 5.240 4.740 0.169 0.000 0.294 389 N C 0.636 176.213 175.510 0.112 0.000 1.276 389 N CA -0.709 52.413 53.050 0.121 0.000 0.973 389 N CB 0.408 38.822 38.487 -0.123 0.000 1.143 389 N HN 0.644 nan 8.380 nan 0.000 0.589 390 R N -1.108 119.430 120.500 0.062 0.000 2.237 390 R HA -0.020 4.421 4.340 0.169 0.000 0.219 390 R C 0.339 176.631 176.300 -0.014 0.000 1.080 390 R CA 0.975 57.096 56.100 0.035 0.000 0.995 390 R CB -0.097 30.230 30.300 0.046 0.000 0.875 390 R HN 0.620 nan 8.270 nan 0.000 0.462 391 E N -0.888 119.311 120.200 -0.001 0.000 2.502 391 E HA 0.084 4.536 4.350 0.169 0.000 0.194 391 E C 0.832 177.433 176.600 0.001 0.000 1.062 391 E CA 0.565 56.964 56.400 -0.002 0.000 0.867 391 E CB 0.564 30.270 29.700 0.010 0.000 0.888 391 E HN 0.416 nan 8.360 nan 0.000 0.510 392 G N 0.741 109.540 108.800 -0.001 0.000 2.143 392 G HA2 -0.281 3.780 3.960 0.169 0.000 0.248 392 G HA3 -0.281 3.780 3.960 0.169 0.000 0.248 392 G C 0.018 174.937 174.900 0.030 0.000 0.991 392 G CA 0.163 45.256 45.100 -0.012 0.000 0.689 392 G HN 0.092 nan 8.290 nan 0.000 0.522 393 K N -0.148 120.302 120.400 0.083 0.000 2.267 393 K HA 0.524 4.946 4.320 0.169 0.000 0.246 393 K C 0.658 177.363 176.600 0.175 0.000 0.954 393 K CA -0.981 55.380 56.287 0.123 0.000 0.824 393 K CB 1.774 34.360 32.500 0.143 0.000 1.167 393 K HN 0.228 nan 8.250 nan 0.000 0.431 394 R N 0.652 121.226 120.500 0.124 0.000 2.679 394 R HA 0.154 4.595 4.340 0.169 0.000 0.269 394 R C 0.544 176.797 176.300 -0.078 0.000 1.076 394 R CA 0.351 56.420 56.100 -0.053 0.000 1.160 394 R CB 0.185 30.468 30.300 -0.027 0.000 1.054 394 R HN 0.714 nan 8.270 nan 0.000 0.507 395 F N -2.227 117.378 119.950 -0.576 0.000 3.087 395 F HA 0.402 5.020 4.527 0.151 0.000 0.371 395 F C -0.710 174.493 175.800 -0.995 0.000 1.144 395 F CA -0.614 57.014 58.000 -0.621 0.000 1.030 395 F CB 0.500 39.378 39.000 -0.203 0.000 1.366 395 F HN 0.213 nan 8.300 nan 0.000 0.522 396 V N 1.501 120.480 119.914 -1.558 0.000 3.204 396 V HA 0.420 4.642 4.120 0.169 0.000 0.298 396 V C -1.447 174.273 176.094 -0.624 0.000 1.328 396 V CA -0.896 60.863 62.300 -0.902 0.000 1.035 396 V CB 2.080 33.537 31.823 -0.611 0.000 1.095 396 V HN 0.267 nan 8.190 nan 0.000 0.442 397 N N 2.795 121.360 118.700 -0.225 0.000 2.405 397 N HA 0.167 5.008 4.740 0.169 0.000 0.260 397 N C 0.607 176.032 175.510 -0.142 0.000 1.152 397 N CA 0.380 53.383 53.050 -0.077 0.000 0.948 397 N CB 1.439 39.939 38.487 0.022 0.000 1.111 397 N HN 0.673 nan 8.380 nan 0.000 0.485 398 E N 2.545 122.648 120.200 -0.163 0.000 2.338 398 E HA -0.052 4.399 4.350 0.169 0.000 0.197 398 E C 0.746 177.286 176.600 -0.100 0.000 1.007 398 E CA 0.889 57.189 56.400 -0.166 0.000 0.849 398 E CB -0.190 29.405 29.700 -0.176 0.000 0.774 398 E HN 0.841 nan 8.360 nan 0.000 0.506 399 I N -2.180 118.353 120.570 -0.061 0.000 3.731 399 I HA 0.296 4.567 4.170 0.169 0.000 0.341 399 I C 0.486 176.577 176.117 -0.043 0.000 1.532 399 I CA -0.426 60.847 61.300 -0.046 0.000 1.163 399 I CB 0.449 38.435 38.000 -0.023 0.000 1.339 399 I HN -0.220 nan 8.210 nan 0.000 0.449 400 T N 1.258 115.779 114.554 -0.054 0.000 2.814 400 T HA 0.355 4.806 4.350 0.169 0.000 0.284 400 T C 0.759 175.423 174.700 -0.059 0.000 0.998 400 T CA 0.214 62.287 62.100 -0.044 0.000 0.935 400 T CB 0.972 69.819 68.868 -0.035 0.000 1.167 400 T HN 0.580 nan 8.240 nan 0.000 0.545 401 T N 0.088 114.610 114.554 -0.053 0.000 2.860 401 T HA 0.310 4.762 4.350 0.169 0.000 0.299 401 T C 1.299 175.955 174.700 -0.074 0.000 1.045 401 T CA -0.431 61.629 62.100 -0.066 0.000 1.071 401 T CB 0.529 69.362 68.868 -0.060 0.000 0.985 401 T HN 0.604 nan 8.240 nan 0.000 0.537 402 R N 0.743 121.187 120.500 -0.093 0.000 2.075 402 R HA -0.073 4.369 4.340 0.169 0.000 0.232 402 R C 2.165 178.426 176.300 -0.065 0.000 1.126 402 R CA 1.807 57.842 56.100 -0.109 0.000 0.963 402 R CB -0.412 29.800 30.300 -0.146 0.000 0.858 402 R HN 0.880 nan 8.270 nan 0.000 0.435 403 D N 0.904 121.274 120.400 -0.050 0.000 2.127 403 D HA -0.238 4.504 4.640 0.169 0.000 0.190 403 D C 1.360 177.652 176.300 -0.013 0.000 1.000 403 D CA 1.545 55.529 54.000 -0.027 0.000 0.839 403 D CB -0.482 40.300 40.800 -0.029 0.000 0.955 403 D HN 0.169 nan 8.370 nan 0.000 0.446 404 K N 0.425 120.816 120.400 -0.016 0.000 2.057 404 K HA 0.047 4.469 4.320 0.169 0.000 0.207 404 K C 2.344 178.947 176.600 0.005 0.000 1.049 404 K CA 1.223 57.509 56.287 -0.002 0.000 0.931 404 K CB -0.225 32.270 32.500 -0.008 0.000 0.714 404 K HN 0.222 nan 8.250 nan 0.000 0.440 405 A N 1.179 123.988 122.820 -0.019 0.000 1.898 405 A HA -0.116 4.305 4.320 0.169 0.000 0.216 405 A C 2.267 179.872 177.584 0.036 0.000 1.181 405 A CA 1.613 53.644 52.037 -0.010 0.000 0.620 405 A CB -0.475 18.489 19.000 -0.061 0.000 0.819 405 A HN 0.150 nan 8.150 nan 0.000 0.442 406 S N 0.118 115.827 115.700 0.016 0.000 2.359 406 S HA -0.121 4.450 4.470 0.169 0.000 0.224 406 S C 2.344 176.984 174.600 0.067 0.000 1.035 406 S CA 1.372 59.600 58.200 0.047 0.000 1.018 406 S CB -0.572 62.652 63.200 0.041 0.000 0.876 406 S HN 0.811 nan 8.310 nan 0.000 0.448 407 A N 1.779 124.631 122.820 0.053 0.000 1.883 407 A HA -0.010 4.411 4.320 0.169 0.000 0.217 407 A C 2.407 180.027 177.584 0.061 0.000 1.186 407 A CA 1.983 54.052 52.037 0.052 0.000 0.624 407 A CB -1.319 17.705 19.000 0.040 0.000 0.822 407 A HN 0.544 nan 8.150 nan 0.000 0.444 408 A N -0.240 122.636 122.820 0.093 0.000 1.917 408 A HA -0.154 4.267 4.320 0.169 0.000 0.219 408 A C 2.159 179.815 177.584 0.119 0.000 1.182 408 A CA 1.779 53.915 52.037 0.165 0.000 0.633 408 A CB -0.632 18.514 19.000 0.242 0.000 0.819 408 A HN 0.535 nan 8.150 nan 0.000 0.448 409 I N -0.737 119.919 120.570 0.143 0.000 2.286 409 I HA -0.184 4.087 4.170 0.169 0.000 0.245 409 I C 2.276 178.343 176.117 -0.083 0.000 1.104 409 I CA 0.851 62.170 61.300 0.031 0.000 1.397 409 I CB -0.278 37.784 38.000 0.104 0.000 1.072 409 I HN 0.263 nan 8.210 nan 0.000 0.417 410 L N 0.669 121.885 121.223 -0.011 0.000 2.191 410 L HA -0.149 4.292 4.340 0.169 0.000 0.212 410 L C 2.484 179.320 176.870 -0.057 0.000 1.103 410 L CA 0.986 55.815 54.840 -0.019 0.000 0.769 410 L CB -0.532 41.562 42.059 0.059 0.000 0.908 410 L HN 0.224 nan 8.230 nan 0.000 0.438 411 A N -1.421 121.359 122.820 -0.067 0.000 2.235 411 A HA 0.012 4.434 4.320 0.169 0.000 0.208 411 A C 0.862 178.354 177.584 -0.155 0.000 1.172 411 A CA 0.296 52.286 52.037 -0.079 0.000 0.786 411 A CB -0.184 18.791 19.000 -0.040 0.000 0.804 411 A HN 0.241 nan 8.150 nan 0.000 0.479 412 Q N -0.095 119.552 119.800 -0.256 0.000 2.221 412 Q HA 0.287 4.728 4.340 0.169 0.000 0.242 412 Q C -0.264 175.616 176.000 -0.199 0.000 0.940 412 Q CA -0.172 55.424 55.803 -0.346 0.000 0.896 412 Q CB 0.382 28.728 28.738 -0.654 0.000 1.226 412 Q HN 0.235 nan 8.270 nan 0.000 0.463 413 T N 1.248 115.707 114.554 -0.158 0.000 2.822 413 T HA 0.226 4.678 4.350 0.169 0.000 0.288 413 T C 1.020 175.672 174.700 -0.081 0.000 0.991 413 T CA 1.240 63.283 62.100 -0.094 0.000 1.176 413 T CB -0.272 68.557 68.868 -0.065 0.000 0.951 413 T HN 0.794 nan 8.240 nan 0.000 0.526 414 G N 3.710 112.467 108.800 -0.071 0.000 2.148 414 G HA2 -0.347 3.714 3.960 0.169 0.000 0.254 414 G HA3 -0.347 3.714 3.960 0.169 0.000 0.254 414 G C 0.461 175.304 174.900 -0.095 0.000 0.981 414 G CA 0.189 45.248 45.100 -0.068 0.000 0.670 414 G HN 0.840 nan 8.290 nan 0.000 0.528 415 K N -1.682 118.652 120.400 -0.109 0.000 3.130 415 K HA -0.245 4.176 4.320 0.169 0.000 0.282 415 K C 0.678 177.194 176.600 -0.140 0.000 1.145 415 K CA 1.375 57.591 56.287 -0.119 0.000 0.831 415 K CB -2.085 30.352 32.500 -0.106 0.000 1.226 415 K HN 1.828 nan 8.250 nan 0.000 0.478 416 S N -1.655 113.949 115.700 -0.160 0.000 2.685 416 S HA 0.912 5.484 4.470 0.169 0.000 0.282 416 S C -0.843 173.635 174.600 -0.202 0.000 1.159 416 S CA -0.407 57.681 58.200 -0.187 0.000 0.833 416 S CB 2.875 65.937 63.200 -0.230 0.000 1.151 416 S HN 0.517 nan 8.310 nan 0.000 0.485 417 A N -0.104 122.583 122.820 -0.222 0.000 2.568 417 A HA 0.808 5.229 4.320 0.169 0.000 0.291 417 A C -2.367 175.055 177.584 -0.270 0.000 1.159 417 A CA -0.791 51.194 52.037 -0.086 0.000 0.679 417 A CB 0.611 19.712 19.000 0.169 0.000 1.285 417 A HN 0.857 nan 8.150 nan 0.000 0.428 418 Y N -0.219 120.128 120.300 0.079 0.000 2.361 418 Y HA 0.536 5.199 4.550 0.187 0.000 0.337 418 Y C -0.065 175.861 175.900 0.043 0.000 0.965 418 Y CA -0.365 57.759 58.100 0.039 0.000 1.091 418 Y CB 1.872 40.342 38.460 0.017 0.000 1.182 418 Y HN 0.575 nan 8.280 nan 0.000 0.450 419 L N 5.103 126.414 121.223 0.147 0.000 2.410 419 L HA 0.222 4.664 4.340 0.169 0.000 0.273 419 L C -0.665 176.313 176.870 0.181 0.000 1.152 419 L CA 0.019 54.951 54.840 0.154 0.000 0.855 419 L CB 0.235 42.396 42.059 0.171 0.000 1.129 419 L HN 0.466 nan 8.230 nan 0.000 0.463 420 I N 4.783 125.441 120.570 0.147 0.000 2.465 420 I HA 0.492 4.764 4.170 0.169 0.000 0.291 420 I C -0.229 175.991 176.117 0.172 0.000 1.014 420 I CA -0.390 60.948 61.300 0.064 0.000 1.093 420 I CB 1.460 39.468 38.000 0.014 0.000 1.267 420 I HN 0.443 nan 8.210 nan 0.000 0.431 421 F N 3.854 123.917 119.950 0.188 0.000 2.789 421 F HA 0.742 5.367 4.527 0.163 0.000 0.319 421 F C -0.790 175.191 175.800 0.301 0.000 1.168 421 F CA -0.989 57.124 58.000 0.188 0.000 0.934 421 F CB 1.029 40.097 39.000 0.113 0.000 1.375 421 F HN 0.411 nan 8.300 nan 0.000 0.480 422 D N -0.964 119.737 120.400 0.501 0.000 2.668 422 D HA 0.243 4.984 4.640 0.169 0.000 0.249 422 D C -0.104 176.451 176.300 0.425 0.000 1.150 422 D CA -0.238 53.947 54.000 0.308 0.000 1.090 422 D CB 0.128 40.981 40.800 0.089 0.000 1.244 422 D HN 0.498 nan 8.370 nan 0.000 0.636 423 D N -0.544 119.999 120.400 0.238 0.000 2.194 423 D HA -0.124 4.618 4.640 0.169 0.000 0.204 423 D C 1.873 178.248 176.300 0.125 0.000 0.964 423 D CA 1.201 55.328 54.000 0.211 0.000 0.846 423 D CB -0.144 40.736 40.800 0.133 0.000 0.962 423 D HN 0.376 nan 8.370 nan 0.000 0.490 424 S N 0.403 116.164 115.700 0.102 0.000 2.359 424 S HA -0.161 4.411 4.470 0.169 0.000 0.223 424 S C 2.194 176.833 174.600 0.065 0.000 1.039 424 S CA 1.491 59.734 58.200 0.072 0.000 1.042 424 S CB -0.478 62.764 63.200 0.071 0.000 0.915 424 S HN 0.049 nan 8.310 nan 0.000 0.439 425 V N 2.739 122.713 119.914 0.099 0.000 2.295 425 V HA -0.138 4.084 4.120 0.169 0.000 0.246 425 V C 2.883 178.921 176.094 -0.093 0.000 1.049 425 V CA 2.244 64.551 62.300 0.012 0.000 1.024 425 V CB -0.954 30.889 31.823 0.033 0.000 0.648 425 V HN 0.556 nan 8.190 nan 0.000 0.447 426 R N 0.386 120.859 120.500 -0.045 0.000 2.083 426 R HA -0.233 4.208 4.340 0.169 0.000 0.237 426 R C 2.360 178.612 176.300 -0.079 0.000 1.137 426 R CA 2.051 58.081 56.100 -0.117 0.000 0.951 426 R CB -0.245 30.047 30.300 -0.013 0.000 0.851 426 R HN 0.436 nan 8.270 nan 0.000 0.434 427 K N 0.100 120.488 120.400 -0.019 0.000 2.209 427 K HA -0.080 4.341 4.320 0.169 0.000 0.204 427 K C 1.980 178.563 176.600 -0.029 0.000 1.048 427 K CA 1.619 57.898 56.287 -0.014 0.000 0.940 427 K CB 0.022 32.527 32.500 0.010 0.000 0.729 427 K HN 0.307 nan 8.250 nan 0.000 0.451 428 S N -0.024 115.653 115.700 -0.038 0.000 2.527 428 S HA 0.005 4.576 4.470 0.169 0.000 0.222 428 S C 0.475 175.039 174.600 -0.060 0.000 0.985 428 S CA -0.067 58.109 58.200 -0.040 0.000 0.921 428 S CB 0.179 63.360 63.200 -0.032 0.000 0.772 428 S HN 0.145 nan 8.310 nan 0.000 0.529 429 L N 1.963 123.135 121.223 -0.085 0.000 2.529 429 L HA 0.446 4.888 4.340 0.169 0.000 0.258 429 L C 0.931 177.738 176.870 -0.105 0.000 1.032 429 L CA 0.093 54.877 54.840 -0.093 0.000 0.899 429 L CB 1.179 43.171 42.059 -0.112 0.000 1.174 429 L HN 0.188 nan 8.230 nan 0.000 0.458 430 S N 1.468 117.114 115.700 -0.089 0.000 2.400 430 S HA -0.230 4.341 4.470 0.169 0.000 0.232 430 S C 1.819 176.339 174.600 -0.133 0.000 1.025 430 S CA 1.306 59.449 58.200 -0.095 0.000 0.993 430 S CB -0.311 62.843 63.200 -0.077 0.000 0.808 430 S HN 0.628 nan 8.310 nan 0.000 0.478 431 K N 1.967 122.279 120.400 -0.148 0.000 2.173 431 K HA -0.024 4.398 4.320 0.169 0.000 0.207 431 K C 1.656 178.015 176.600 -0.403 0.000 1.046 431 K CA 1.518 57.659 56.287 -0.244 0.000 0.929 431 K CB -0.974 31.427 32.500 -0.166 0.000 0.720 431 K HN 0.581 nan 8.250 nan 0.000 0.453 432 I N 0.850 121.277 120.570 -0.239 0.000 2.335 432 I HA -0.295 3.976 4.170 0.169 0.000 0.251 432 I C 1.619 177.643 176.117 -0.155 0.000 1.129 432 I CA 1.397 62.610 61.300 -0.145 0.000 1.402 432 I CB -0.360 37.527 38.000 -0.189 0.000 1.069 432 I HN 0.227 nan 8.210 nan 0.000 0.424 433 D N 1.067 121.373 120.400 -0.157 0.000 2.149 433 D HA -0.165 4.577 4.640 0.169 0.000 0.198 433 D C 2.135 178.368 176.300 -0.112 0.000 0.990 433 D CA 1.045 54.987 54.000 -0.096 0.000 0.839 433 D CB -0.154 40.603 40.800 -0.071 0.000 0.948 433 D HN 0.282 nan 8.370 nan 0.000 0.460 434 K N 0.485 120.746 120.400 -0.231 0.000 2.063 434 K HA -0.155 4.266 4.320 0.169 0.000 0.208 434 K C 2.183 178.657 176.600 -0.210 0.000 1.048 434 K CA 0.933 57.073 56.287 -0.246 0.000 0.928 434 K CB -0.830 31.479 32.500 -0.319 0.000 0.713 434 K HN 0.359 nan 8.250 nan 0.000 0.442 435 Y N 0.918 121.228 120.300 0.017 0.000 2.314 435 Y HA 0.041 4.702 4.550 0.184 0.000 0.293 435 Y C 2.299 178.221 175.900 0.036 0.000 1.129 435 Y CA 0.009 58.129 58.100 0.032 0.000 1.201 435 Y CB -0.677 37.808 38.460 0.042 0.000 0.999 435 Y HN -0.062 nan 8.280 nan 0.000 0.541 436 I N -0.328 120.337 120.570 0.157 0.000 2.179 436 I HA -0.268 4.003 4.170 0.169 0.000 0.242 436 I C 2.649 178.798 176.117 0.053 0.000 1.088 436 I CA 1.666 63.029 61.300 0.106 0.000 1.357 436 I CB -0.865 37.173 38.000 0.064 0.000 1.051 436 I HN 0.309 nan 8.210 nan 0.000 0.409 437 G N 0.747 109.568 108.800 0.035 0.000 2.422 437 G HA2 -0.264 3.797 3.960 0.169 0.000 0.218 437 G HA3 -0.264 3.797 3.960 0.169 0.000 0.218 437 G C 1.601 176.506 174.900 0.009 0.000 1.146 437 G CA 0.418 45.534 45.100 0.027 0.000 0.769 437 G HN 0.257 nan 8.290 nan 0.000 0.547 438 L N 0.799 122.056 121.223 0.057 0.000 2.362 438 L HA 0.266 4.707 4.340 0.169 0.000 0.219 438 L C 1.953 178.837 176.870 0.023 0.000 1.134 438 L CA 1.526 56.412 54.840 0.077 0.000 0.807 438 L CB -0.190 41.953 42.059 0.139 0.000 0.927 438 L HN 0.485 nan 8.230 nan 0.000 0.447 439 G N -1.407 107.394 108.800 0.003 0.000 2.132 439 G HA2 -0.224 3.838 3.960 0.169 0.000 0.228 439 G HA3 -0.224 3.838 3.960 0.169 0.000 0.228 439 G C 0.655 175.575 174.900 0.033 0.000 1.000 439 G CA 0.441 45.531 45.100 -0.016 0.000 0.693 439 G HN 0.775 nan 8.290 nan 0.000 0.515 440 V N -3.368 116.594 119.914 0.081 0.000 3.542 440 V HA 0.770 4.992 4.120 0.169 0.000 0.296 440 V C 1.065 177.218 176.094 0.098 0.000 1.364 440 V CA 0.906 63.247 62.300 0.068 0.000 1.118 440 V CB 0.604 32.457 31.823 0.049 0.000 0.972 440 V HN 1.684 nan 8.190 nan 0.000 0.430 441 A N 1.197 124.100 122.820 0.138 0.000 3.064 441 A HA 0.773 5.194 4.320 0.169 0.000 0.339 441 A C -2.492 175.206 177.584 0.191 0.000 1.078 441 A CA -1.493 50.655 52.037 0.185 0.000 0.869 441 A CB -0.150 19.003 19.000 0.255 0.000 1.067 441 A HN 0.381 nan 8.150 nan 0.000 0.480 442 P HA 0.098 nan 4.420 nan 0.000 0.266 442 P C 0.238 177.555 177.300 0.027 0.000 1.180 442 P CA 0.919 64.056 63.100 0.062 0.000 0.765 442 P CB 0.661 32.382 31.700 0.035 0.000 0.806 443 T N 0.304 114.825 114.554 -0.056 0.000 2.883 443 T HA 0.756 5.207 4.350 0.169 0.000 0.301 443 T C -1.740 172.841 174.700 -0.198 0.000 1.158 443 T CA -0.319 61.627 62.100 -0.256 0.000 1.007 443 T CB 1.063 69.709 68.868 -0.369 0.000 1.186 443 T HN 0.445 nan 8.240 nan 0.000 0.499 444 A N 1.965 124.647 122.820 -0.229 0.000 2.586 444 A HA 0.608 5.029 4.320 0.169 0.000 0.290 444 A C -0.550 176.995 177.584 -0.064 0.000 1.086 444 A CA -0.257 51.714 52.037 -0.110 0.000 0.665 444 A CB 1.068 20.028 19.000 -0.068 0.000 1.279 444 A HN 0.840 nan 8.150 nan 0.000 0.423 445 D N -0.066 120.321 120.400 -0.022 0.000 2.325 445 D HA 0.272 5.013 4.640 0.169 0.000 0.225 445 D C 0.438 176.819 176.300 0.135 0.000 1.096 445 D CA 0.826 54.838 54.000 0.019 0.000 0.844 445 D CB -0.012 40.780 40.800 -0.012 0.000 0.925 445 D HN 0.887 nan 8.370 nan 0.000 0.513 446 S N -1.458 114.317 115.700 0.126 0.000 2.596 446 S HA 0.394 4.966 4.470 0.169 0.000 0.270 446 S C 0.387 174.924 174.600 -0.105 0.000 1.155 446 S CA -0.948 57.301 58.200 0.082 0.000 0.827 446 S CB 0.744 63.953 63.200 0.015 0.000 1.130 446 S HN -0.015 nan 8.310 nan 0.000 0.467 447 L N 1.493 122.517 121.223 -0.332 0.000 2.291 447 L HA 0.067 4.508 4.340 0.169 0.000 0.214 447 L C 2.352 179.104 176.870 -0.196 0.000 1.120 447 L CA 0.508 55.136 54.840 -0.353 0.000 0.799 447 L CB -0.471 41.309 42.059 -0.466 0.000 0.925 447 L HN 0.661 nan 8.230 nan 0.000 0.446 448 V N 0.146 119.977 119.914 -0.138 0.000 2.307 448 V HA -0.274 3.948 4.120 0.169 0.000 0.245 448 V C 2.446 178.487 176.094 -0.089 0.000 1.045 448 V CA 1.799 64.040 62.300 -0.099 0.000 1.024 448 V CB -0.330 31.451 31.823 -0.070 0.000 0.651 448 V HN 0.430 nan 8.190 nan 0.000 0.449 449 K N -0.473 119.882 120.400 -0.076 0.000 2.097 449 K HA -0.079 4.343 4.320 0.169 0.000 0.205 449 K C 2.139 178.692 176.600 -0.078 0.000 1.050 449 K CA 1.109 57.358 56.287 -0.063 0.000 0.938 449 K CB -0.202 32.271 32.500 -0.045 0.000 0.718 449 K HN 0.315 nan 8.250 nan 0.000 0.442 450 L N 0.422 121.587 121.223 -0.098 0.000 2.056 450 L HA -0.104 4.338 4.340 0.169 0.000 0.207 450 L C 2.300 179.086 176.870 -0.139 0.000 1.078 450 L CA 1.629 56.401 54.840 -0.113 0.000 0.749 450 L CB -0.770 41.212 42.059 -0.128 0.000 0.901 450 L HN 0.334 nan 8.230 nan 0.000 0.433 451 G N -0.698 108.009 108.800 -0.155 0.000 2.422 451 G HA2 -0.324 3.737 3.960 0.169 0.000 0.218 451 G HA3 -0.324 3.737 3.960 0.169 0.000 0.218 451 G C 1.781 176.595 174.900 -0.143 0.000 1.146 451 G CA 0.964 45.956 45.100 -0.179 0.000 0.769 451 G HN 0.248 nan 8.290 nan 0.000 0.547 452 K N 0.106 120.443 120.400 -0.105 0.000 2.097 452 K HA 0.104 4.525 4.320 0.169 0.000 0.205 452 K C 2.750 179.307 176.600 -0.071 0.000 1.050 452 K CA 1.365 57.605 56.287 -0.078 0.000 0.938 452 K CB -0.446 32.018 32.500 -0.060 0.000 0.718 452 K HN 0.515 nan 8.250 nan 0.000 0.442 453 M N 0.252 119.808 119.600 -0.074 0.000 2.132 453 M HA -0.002 4.579 4.480 0.169 0.000 0.263 453 M C 1.849 178.116 176.300 -0.054 0.000 1.065 453 M CA 1.576 56.843 55.300 -0.055 0.000 1.122 453 M CB -0.079 32.492 32.600 -0.049 0.000 1.365 453 M HN 0.107 nan 8.290 nan 0.000 0.411 454 E N -0.342 119.801 120.200 -0.095 0.000 2.479 454 E HA 0.154 4.605 4.350 0.169 0.000 0.193 454 E C 1.159 177.675 176.600 -0.140 0.000 1.049 454 E CA 0.490 56.824 56.400 -0.111 0.000 0.870 454 E CB 0.243 29.805 29.700 -0.229 0.000 0.944 454 E HN 0.598 nan 8.360 nan 0.000 0.492 455 G N 1.518 110.245 108.800 -0.122 0.000 2.136 455 G HA2 -0.285 3.777 3.960 0.169 0.000 0.242 455 G HA3 -0.285 3.777 3.960 0.169 0.000 0.242 455 G C 0.273 175.080 174.900 -0.154 0.000 0.989 455 G CA 0.291 45.332 45.100 -0.098 0.000 0.682 455 G HN 0.261 nan 8.290 nan 0.000 0.522 456 I N 0.715 121.141 120.570 -0.241 0.000 2.437 456 I HA 0.267 4.539 4.170 0.169 0.000 0.298 456 I C 0.475 176.504 176.117 -0.146 0.000 0.984 456 I CA -0.922 60.238 61.300 -0.232 0.000 1.214 456 I CB 1.384 39.168 38.000 -0.360 0.000 1.365 456 I HN 0.076 nan 8.210 nan 0.000 0.469 457 D N 4.702 125.042 120.400 -0.100 0.000 2.502 457 D HA -0.055 4.686 4.640 0.169 0.000 0.249 457 D C 1.106 177.355 176.300 -0.084 0.000 1.188 457 D CA 0.408 54.364 54.000 -0.074 0.000 0.890 457 D CB 1.314 42.085 40.800 -0.048 0.000 1.140 457 D HN 0.823 nan 8.370 nan 0.000 0.505 458 G N 4.324 113.074 108.800 -0.083 0.000 2.402 458 G HA2 -0.252 3.809 3.960 0.169 0.000 0.216 458 G HA3 -0.252 3.809 3.960 0.169 0.000 0.216 458 G C 1.576 176.426 174.900 -0.083 0.000 1.162 458 G CA 0.568 45.613 45.100 -0.092 0.000 0.777 458 G HN 0.451 nan 8.290 nan 0.000 0.539 459 K N 0.636 121.000 120.400 -0.061 0.000 2.167 459 K HA 0.321 4.742 4.320 0.169 0.000 0.203 459 K C 2.770 179.344 176.600 -0.043 0.000 1.052 459 K CA 0.826 57.084 56.287 -0.050 0.000 0.956 459 K CB -0.165 32.313 32.500 -0.036 0.000 0.735 459 K HN 0.233 nan 8.250 nan 0.000 0.451 460 A N 1.027 123.824 122.820 -0.039 0.000 1.877 460 A HA -0.141 4.281 4.320 0.169 0.000 0.216 460 A C 2.080 179.645 177.584 -0.031 0.000 1.186 460 A CA 1.289 53.311 52.037 -0.024 0.000 0.620 460 A CB -0.607 18.383 19.000 -0.016 0.000 0.822 460 A HN 0.248 nan 8.150 nan 0.000 0.443 461 L N -0.323 120.864 121.223 -0.059 0.000 2.083 461 L HA -0.095 4.346 4.340 0.169 0.000 0.209 461 L C 2.380 179.195 176.870 -0.092 0.000 1.083 461 L CA 2.726 57.519 54.840 -0.078 0.000 0.752 461 L CB -1.016 40.968 42.059 -0.125 0.000 0.899 461 L HN 0.350 nan 8.230 nan 0.000 0.433 462 T N -0.219 114.275 114.554 -0.100 0.000 2.737 462 T HA -0.145 4.306 4.350 0.169 0.000 0.265 462 T C 1.947 176.612 174.700 -0.058 0.000 1.038 462 T CA 1.675 63.708 62.100 -0.112 0.000 1.144 462 T CB -0.366 68.445 68.868 -0.096 0.000 0.866 462 T HN 0.650 nan 8.240 nan 0.000 0.434 463 E N 0.926 121.106 120.200 -0.033 0.000 2.204 463 E HA -0.143 4.309 4.350 0.169 0.000 0.194 463 E C 2.185 178.795 176.600 0.016 0.000 0.989 463 E CA 1.663 58.060 56.400 -0.005 0.000 0.824 463 E CB -1.478 28.221 29.700 -0.001 0.000 0.756 463 E HN 0.526 nan 8.360 nan 0.000 0.477 464 T N -0.028 114.534 114.554 0.013 0.000 2.821 464 T HA -0.065 4.386 4.350 0.169 0.000 0.267 464 T C 2.125 176.872 174.700 0.078 0.000 1.046 464 T CA 1.290 63.419 62.100 0.049 0.000 1.139 464 T CB -0.086 68.804 68.868 0.035 0.000 0.871 464 T HN 0.300 nan 8.240 nan 0.000 0.454 465 V N 1.393 121.330 119.914 0.038 0.000 2.488 465 V HA -0.017 4.204 4.120 0.169 0.000 0.246 465 V C 2.797 178.967 176.094 0.127 0.000 1.046 465 V CA 1.418 63.770 62.300 0.086 0.000 1.053 465 V CB -0.949 30.870 31.823 -0.007 0.000 0.679 465 V HN 0.477 nan 8.190 nan 0.000 0.458 466 A N 0.017 122.876 122.820 0.065 0.000 1.969 466 A HA -0.227 4.195 4.320 0.169 0.000 0.218 466 A C 2.392 180.017 177.584 0.068 0.000 1.169 466 A CA 1.914 53.988 52.037 0.062 0.000 0.635 466 A CB -0.503 18.516 19.000 0.032 0.000 0.810 466 A HN 0.474 nan 8.150 nan 0.000 0.445 467 R N -2.108 118.440 120.500 0.079 0.000 2.073 467 R HA -0.150 4.292 4.340 0.169 0.000 0.229 467 R C 2.037 178.392 176.300 0.092 0.000 1.120 467 R CA 1.582 57.724 56.100 0.071 0.000 0.967 467 R CB -0.489 29.858 30.300 0.078 0.000 0.862 467 R HN 0.558 nan 8.270 nan 0.000 0.436 468 Y N 2.035 122.357 120.300 0.037 0.000 2.081 468 Y HA -0.283 4.371 4.550 0.174 0.000 0.280 468 Y C 1.773 177.698 175.900 0.041 0.000 1.163 468 Y CA 2.176 60.302 58.100 0.045 0.000 1.135 468 Y CB -0.481 38.009 38.460 0.049 0.000 0.970 468 Y HN 0.155 nan 8.280 nan 0.000 0.498 469 N N -0.243 118.499 118.700 0.069 0.000 2.348 469 N HA -0.155 4.686 4.740 0.169 0.000 0.185 469 N C 2.051 177.526 175.510 -0.060 0.000 1.019 469 N CA 1.418 54.469 53.050 0.002 0.000 0.880 469 N CB -0.532 38.010 38.487 0.092 0.000 0.965 469 N HN 0.598 nan 8.380 nan 0.000 0.437 470 S N -0.070 115.601 115.700 -0.049 0.000 2.406 470 S HA 0.094 4.666 4.470 0.169 0.000 0.224 470 S C 2.020 176.564 174.600 -0.093 0.000 1.030 470 S CA 0.124 58.295 58.200 -0.049 0.000 0.958 470 S CB -0.448 62.739 63.200 -0.022 0.000 0.811 470 S HN 0.177 nan 8.310 nan 0.000 0.489 471 L N 1.303 122.442 121.223 -0.140 0.000 2.042 471 L HA -0.074 4.368 4.340 0.169 0.000 0.210 471 L C 2.714 179.437 176.870 -0.244 0.000 1.076 471 L CA 1.125 55.858 54.840 -0.179 0.000 0.749 471 L CB -0.814 41.130 42.059 -0.193 0.000 0.893 471 L HN 0.257 nan 8.230 nan 0.000 0.432 472 V N -0.998 118.700 119.914 -0.361 0.000 2.233 472 V HA -0.337 3.885 4.120 0.169 0.000 0.247 472 V C 2.651 178.665 176.094 -0.134 0.000 1.050 472 V CA 2.163 64.295 62.300 -0.280 0.000 1.010 472 V CB -0.531 31.141 31.823 -0.251 0.000 0.637 472 V HN 0.374 nan 8.190 nan 0.000 0.444 473 S N 0.220 115.861 115.700 -0.100 0.000 2.365 473 S HA -0.203 4.369 4.470 0.169 0.000 0.225 473 S C 2.027 176.597 174.600 -0.051 0.000 1.039 473 S CA 1.983 60.150 58.200 -0.055 0.000 1.033 473 S CB -0.390 62.786 63.200 -0.038 0.000 0.887 473 S HN 0.790 nan 8.310 nan 0.000 0.447 474 S N -0.041 115.623 115.700 -0.059 0.000 2.701 474 S HA 0.276 4.848 4.470 0.169 0.000 0.220 474 S C 1.409 175.980 174.600 -0.048 0.000 0.954 474 S CA 0.975 59.147 58.200 -0.046 0.000 0.936 474 S CB -0.449 62.725 63.200 -0.042 0.000 0.777 474 S HN 0.891 nan 8.310 nan 0.000 0.518 475 G N 0.925 109.690 108.800 -0.059 0.000 2.205 475 G HA2 -0.292 3.769 3.960 0.169 0.000 0.269 475 G HA3 -0.292 3.769 3.960 0.169 0.000 0.269 475 G C 0.042 174.914 174.900 -0.046 0.000 0.977 475 G CA 0.833 45.903 45.100 -0.051 0.000 0.652 475 G HN 0.627 nan 8.290 nan 0.000 0.539 476 K N 0.645 121.015 120.400 -0.049 0.000 2.426 476 K HA 0.388 4.810 4.320 0.169 0.000 0.254 476 K C -1.549 175.027 176.600 -0.040 0.000 0.936 476 K CA -0.734 55.531 56.287 -0.036 0.000 0.801 476 K CB 1.535 34.018 32.500 -0.028 0.000 1.139 476 K HN 0.092 nan 8.250 nan 0.000 0.424 477 D N 2.806 123.196 120.400 -0.017 0.000 2.441 477 D HA 0.036 4.778 4.640 0.169 0.000 0.221 477 D C 0.929 177.228 176.300 -0.001 0.000 1.156 477 D CA -0.112 53.893 54.000 0.008 0.000 0.896 477 D CB 0.888 41.735 40.800 0.078 0.000 1.028 477 D HN 0.568 nan 8.370 nan 0.000 0.509 478 T N 0.054 114.591 114.554 -0.027 0.000 3.088 478 T HA -0.037 4.415 4.350 0.169 0.000 0.259 478 T C 0.992 175.629 174.700 -0.105 0.000 1.122 478 T CA 0.281 62.350 62.100 -0.052 0.000 1.095 478 T CB 0.150 68.989 68.868 -0.047 0.000 0.930 478 T HN 0.120 nan 8.240 nan 0.000 0.508 479 D N 1.077 121.404 120.400 -0.122 0.000 2.106 479 D HA 0.101 4.842 4.640 0.169 0.000 0.203 479 D C 0.745 176.686 176.300 -0.599 0.000 0.977 479 D CA 0.997 54.797 54.000 -0.333 0.000 0.844 479 D CB -0.160 40.529 40.800 -0.185 0.000 1.002 479 D HN 0.519 nan 8.370 nan 0.000 0.461 480 F N -0.082 119.882 119.950 0.024 0.000 2.772 480 F HA 0.215 4.849 4.527 0.179 0.000 0.316 480 F C -0.138 175.666 175.800 0.007 0.000 1.114 480 F CA -0.356 57.651 58.000 0.011 0.000 1.191 480 F CB 0.088 39.084 39.000 -0.007 0.000 1.065 480 F HN -0.239 nan 8.300 nan 0.000 0.534 481 E N 0.917 121.182 120.200 0.108 0.000 2.269 481 E HA -0.302 4.149 4.350 0.169 0.000 0.223 481 E C 0.469 177.116 176.600 0.079 0.000 1.244 481 E CA 0.195 56.636 56.400 0.068 0.000 0.713 481 E CB -1.108 28.615 29.700 0.037 0.000 1.178 481 E HN 0.471 nan 8.360 nan 0.000 0.370 482 R N 1.677 122.241 120.500 0.107 0.000 2.351 482 R HA 0.081 4.522 4.340 0.169 0.000 0.318 482 R C -1.534 174.801 176.300 0.058 0.000 1.055 482 R CA -1.262 54.889 56.100 0.085 0.000 0.968 482 R CB 0.631 31.005 30.300 0.124 0.000 0.974 482 R HN -0.077 nan 8.270 nan 0.000 0.439 483 P HA -0.046 nan 4.420 nan 0.000 0.241 483 P C -0.757 176.552 177.300 0.015 0.000 1.191 483 P CA 0.682 63.793 63.100 0.018 0.000 0.771 483 P CB 0.172 31.878 31.700 0.009 0.000 0.929 484 N N 0.723 119.439 118.700 0.026 0.000 2.480 484 N HA 0.243 5.085 4.740 0.169 0.000 0.289 484 N C -1.440 174.101 175.510 0.051 0.000 1.073 484 N CA -0.411 52.653 53.050 0.024 0.000 0.885 484 N CB 1.369 39.866 38.487 0.017 0.000 1.421 484 N HN -0.139 nan 8.380 nan 0.000 0.503 485 L N 5.588 126.833 121.223 0.037 0.000 2.462 485 L HA 0.428 4.869 4.340 0.169 0.000 0.255 485 L C -1.507 175.385 176.870 0.036 0.000 1.076 485 L CA -1.179 53.692 54.840 0.052 0.000 0.920 485 L CB 1.762 43.796 42.059 -0.042 0.000 1.214 485 L HN 0.415 nan 8.230 nan 0.000 0.472 486 P HA 0.089 nan 4.420 nan 0.000 0.235 486 P C 0.121 177.455 177.300 0.056 0.000 1.177 486 P CA 0.406 63.533 63.100 0.046 0.000 0.785 486 P CB 0.690 32.413 31.700 0.039 0.000 0.885 487 R N -0.598 119.961 120.500 0.098 0.000 2.626 487 R HA 0.638 5.079 4.340 0.169 0.000 0.274 487 R C -0.890 175.500 176.300 0.149 0.000 1.031 487 R CA -0.768 55.393 56.100 0.102 0.000 0.898 487 R CB 2.268 32.633 30.300 0.108 0.000 1.222 487 R HN -0.090 nan 8.270 nan 0.000 0.455 488 A N 3.128 126.014 122.820 0.109 0.000 2.407 488 A HA 0.377 4.799 4.320 0.169 0.000 0.248 488 A C -0.040 177.661 177.584 0.196 0.000 1.082 488 A CA -0.270 51.847 52.037 0.134 0.000 0.785 488 A CB 0.179 19.226 19.000 0.079 0.000 1.020 488 A HN 0.608 nan 8.150 nan 0.000 0.489 489 L N 2.916 124.297 121.223 0.263 0.000 2.352 489 L HA 0.333 4.775 4.340 0.169 0.000 0.272 489 L C 0.807 177.847 176.870 0.283 0.000 1.109 489 L CA 0.037 55.040 54.840 0.273 0.000 0.952 489 L CB -0.478 41.769 42.059 0.314 0.000 1.314 489 L HN 1.009 nan 8.230 nan 0.000 0.427 490 N N 0.631 119.436 118.700 0.174 0.000 1.997 490 N HA 0.008 4.850 4.740 0.169 0.000 0.225 490 N C -0.153 175.376 175.510 0.031 0.000 1.383 490 N CA -0.435 52.698 53.050 0.140 0.000 0.770 490 N CB 0.766 39.326 38.487 0.122 0.000 1.178 490 N HN 0.477 nan 8.380 nan 0.000 0.515 491 E N 1.613 121.809 120.200 -0.006 0.000 2.081 491 E HA 0.436 4.887 4.350 0.169 0.000 0.276 491 E C 0.659 177.194 176.600 -0.109 0.000 0.950 491 E CA 0.205 56.584 56.400 -0.035 0.000 0.776 491 E CB 0.947 30.653 29.700 0.011 0.000 1.094 491 E HN 0.382 nan 8.360 nan 0.000 0.402 492 G N 4.460 113.178 108.800 -0.137 0.000 2.553 492 G HA2 -0.294 3.767 3.960 0.169 0.000 0.242 492 G HA3 -0.294 3.767 3.960 0.169 0.000 0.242 492 G C -0.086 174.608 174.900 -0.343 0.000 1.277 492 G CA -0.171 44.835 45.100 -0.157 0.000 0.910 492 G HN 0.638 nan 8.290 nan 0.000 0.576 493 N N -0.576 117.944 118.700 -0.299 0.000 2.327 493 N HA 0.601 5.442 4.740 0.169 0.000 0.257 493 N C -0.387 174.709 175.510 -0.689 0.000 1.281 493 N CA 0.272 53.044 53.050 -0.463 0.000 0.942 493 N CB 0.049 38.304 38.487 -0.387 0.000 1.199 493 N HN 0.492 nan 8.380 nan 0.000 0.532 494 Y N -1.052 119.003 120.300 -0.409 0.000 2.562 494 Y HA 0.502 5.152 4.550 0.167 0.000 0.343 494 Y C -0.724 174.748 175.900 -0.713 0.000 1.025 494 Y CA -0.626 57.248 58.100 -0.377 0.000 1.082 494 Y CB 1.253 39.587 38.460 -0.210 0.000 1.264 494 Y HN 0.333 nan 8.280 nan 0.000 0.478 495 Y N -0.119 120.015 120.300 -0.277 0.000 2.562 495 Y HA 0.780 5.431 4.550 0.169 0.000 0.345 495 Y C -0.510 175.128 175.900 -0.436 0.000 1.045 495 Y CA -1.441 56.393 58.100 -0.444 0.000 1.028 495 Y CB 2.074 40.025 38.460 -0.847 0.000 1.297 495 Y HN 0.658 nan 8.280 nan 0.000 0.463 496 A N 2.397 125.176 122.820 -0.068 0.000 2.435 496 A HA 0.918 5.339 4.320 0.169 0.000 0.304 496 A C -1.494 176.165 177.584 0.125 0.000 1.064 496 A CA -0.699 51.358 52.037 0.033 0.000 0.727 496 A CB 0.988 20.018 19.000 0.050 0.000 1.284 496 A HN 0.682 nan 8.150 nan 0.000 0.415 497 I N 1.414 122.084 120.570 0.167 0.000 2.468 497 I HA 0.251 4.522 4.170 0.169 0.000 0.284 497 I C -0.027 176.086 176.117 -0.006 0.000 1.038 497 I CA -0.232 61.123 61.300 0.092 0.000 1.083 497 I CB 1.935 39.967 38.000 0.052 0.000 1.223 497 I HN 0.810 nan 8.210 nan 0.000 0.443 498 E N 6.384 126.515 120.200 -0.114 0.000 2.324 498 E HA 0.363 4.815 4.350 0.169 0.000 0.271 498 E C -0.990 175.432 176.600 -0.298 0.000 1.028 498 E CA -0.276 55.856 56.400 -0.447 0.000 0.890 498 E CB 1.034 30.474 29.700 -0.434 0.000 1.004 498 E HN 0.477 nan 8.360 nan 0.000 0.431 499 V N 1.041 120.772 119.914 -0.305 0.000 2.962 499 V HA 0.813 5.034 4.120 0.169 0.000 0.313 499 V C -0.397 175.606 176.094 -0.153 0.000 1.099 499 V CA -0.681 61.513 62.300 -0.177 0.000 0.971 499 V CB 2.004 33.763 31.823 -0.107 0.000 1.028 499 V HN 0.627 nan 8.190 nan 0.000 0.430 500 T N 2.968 117.457 114.554 -0.108 0.000 2.885 500 T HA 0.608 5.060 4.350 0.169 0.000 0.322 500 T C -3.171 171.515 174.700 -0.025 0.000 1.387 500 T CA -1.040 61.008 62.100 -0.085 0.000 1.041 500 T CB 2.450 71.230 68.868 -0.147 0.000 1.287 500 T HN 0.726 nan 8.240 nan 0.000 0.491 501 P HA 0.451 nan 4.420 nan 0.000 0.269 501 P C -0.674 176.756 177.300 0.216 0.000 1.209 501 P CA 0.107 63.303 63.100 0.160 0.000 0.776 501 P CB 0.568 32.437 31.700 0.282 0.000 0.876 502 G N 1.012 109.949 108.800 0.229 0.000 2.612 502 G HA2 0.477 4.538 3.960 0.169 0.000 0.298 502 G HA3 0.477 4.538 3.960 0.169 0.000 0.298 502 G C -1.139 173.900 174.900 0.230 0.000 1.336 502 G CA -0.608 44.631 45.100 0.231 0.000 0.953 502 G HN 0.302 nan 8.290 nan 0.000 0.482 503 V N 1.042 121.077 119.914 0.201 0.000 2.521 503 V HA 0.213 4.434 4.120 0.169 0.000 0.286 503 V C 0.862 177.051 176.094 0.158 0.000 1.034 503 V CA 0.599 62.972 62.300 0.121 0.000 1.045 503 V CB 0.954 32.812 31.823 0.058 0.000 0.974 503 V HN 1.025 nan 8.190 nan 0.000 0.480 504 H N 2.860 121.948 119.070 0.030 0.000 3.207 504 H HA 0.310 4.997 4.556 0.220 0.000 0.237 504 H C 0.106 175.478 175.328 0.073 0.000 0.959 504 H CA 0.432 56.517 56.048 0.062 0.000 1.091 504 H CB 0.568 30.412 29.762 0.136 0.000 1.447 504 H HN 0.774 nan 8.280 nan 0.000 0.477 505 H N -0.135 118.836 119.070 -0.165 0.000 3.029 505 H HA 0.413 5.065 4.556 0.160 0.000 0.358 505 H C -1.259 173.935 175.328 -0.223 0.000 1.129 505 H CA -0.207 55.697 56.048 -0.241 0.000 1.230 505 H CB 1.377 31.015 29.762 -0.208 0.000 1.827 505 H HN 0.231 nan 8.280 nan 0.000 0.530 506 T N 3.354 117.570 114.554 -0.563 0.000 2.753 506 T HA 0.201 4.652 4.350 0.169 0.000 0.297 506 T C 0.871 175.479 174.700 -0.153 0.000 0.981 506 T CA -0.878 60.950 62.100 -0.454 0.000 0.956 506 T CB 0.800 69.056 68.868 -1.020 0.000 0.936 506 T HN 0.481 nan 8.240 nan 0.000 0.463 507 M N 2.653 122.328 119.600 0.125 0.000 2.476 507 M HA 0.241 4.822 4.480 0.169 0.000 0.262 507 M C 1.523 177.924 176.300 0.169 0.000 1.079 507 M CA 0.303 55.748 55.300 0.242 0.000 1.104 507 M CB -0.446 32.311 32.600 0.262 0.000 1.409 507 M HN 0.847 nan 8.290 nan 0.000 0.467 508 G N -1.093 107.793 108.800 0.142 0.000 2.557 508 G HA2 0.626 4.688 3.960 0.169 0.000 0.292 508 G HA3 0.626 4.688 3.960 0.169 0.000 0.292 508 G C 0.100 175.068 174.900 0.113 0.000 1.237 508 G CA -0.102 45.075 45.100 0.129 0.000 0.978 508 G HN 0.496 nan 8.290 nan 0.000 0.498 509 G N -2.237 106.610 108.800 0.077 0.000 2.455 509 G HA2 0.475 4.537 3.960 0.169 0.000 0.223 509 G HA3 0.475 4.537 3.960 0.169 0.000 0.223 509 G C -0.629 174.278 174.900 0.012 0.000 1.226 509 G CA 0.073 45.211 45.100 0.062 0.000 0.948 509 G HN 1.453 nan 8.290 nan 0.000 0.478 510 V N -0.168 119.744 119.914 -0.005 0.000 2.715 510 V HA 0.551 4.772 4.120 0.169 0.000 0.299 510 V C 1.068 177.143 176.094 -0.033 0.000 1.054 510 V CA -0.354 61.934 62.300 -0.021 0.000 1.077 510 V CB 1.320 33.127 31.823 -0.027 0.000 0.972 510 V HN 0.772 nan 8.190 nan 0.000 0.484 511 M N 5.433 125.014 119.600 -0.032 0.000 2.184 511 M HA 0.479 5.060 4.480 0.169 0.000 0.351 511 M C -0.483 175.794 176.300 -0.039 0.000 1.395 511 M CA -0.037 55.242 55.300 -0.034 0.000 1.117 511 M CB 0.156 32.740 32.600 -0.026 0.000 1.708 511 M HN 0.862 nan 8.290 nan 0.000 0.468 512 I N 1.230 121.774 120.570 -0.043 0.000 3.170 512 I HA 0.745 5.016 4.170 0.169 0.000 0.312 512 I C -1.004 175.112 176.117 -0.001 0.000 1.085 512 I CA -1.025 60.260 61.300 -0.025 0.000 0.999 512 I CB 2.055 40.046 38.000 -0.015 0.000 1.233 512 I HN 0.535 nan 8.210 nan 0.000 0.467 513 D N -0.583 119.839 120.400 0.037 0.000 2.666 513 D HA 0.274 5.015 4.640 0.169 0.000 0.252 513 D C 0.879 177.252 176.300 0.122 0.000 1.143 513 D CA 0.067 54.103 54.000 0.060 0.000 1.096 513 D CB 0.330 41.156 40.800 0.042 0.000 1.260 513 D HN 0.715 nan 8.370 nan 0.000 0.633 514 T N -2.919 111.706 114.554 0.118 0.000 3.007 514 T HA -0.058 4.393 4.350 0.169 0.000 0.270 514 T C 0.982 175.754 174.700 0.121 0.000 1.107 514 T CA 0.696 62.881 62.100 0.142 0.000 1.118 514 T CB -0.382 68.546 68.868 0.099 0.000 0.889 514 T HN 0.465 nan 8.240 nan 0.000 0.506 515 K N 1.219 121.693 120.400 0.124 0.000 2.374 515 K HA 0.645 5.067 4.320 0.169 0.000 0.196 515 K C 1.137 177.864 176.600 0.212 0.000 1.023 515 K CA 0.283 56.650 56.287 0.132 0.000 1.103 515 K CB 0.223 32.805 32.500 0.137 0.000 0.848 515 K HN 0.315 nan 8.250 nan 0.000 0.528 516 A N 1.621 124.582 122.820 0.234 0.000 3.031 516 A HA -0.199 4.223 4.320 0.169 0.000 0.244 516 A C -0.432 177.324 177.584 0.287 0.000 1.341 516 A CA 0.693 52.898 52.037 0.281 0.000 0.943 516 A CB -2.096 17.088 19.000 0.307 0.000 1.122 516 A HN 0.516 nan 8.150 nan 0.000 0.760 517 E N -0.014 120.263 120.200 0.128 0.000 2.259 517 E HA 0.437 4.888 4.350 0.169 0.000 0.281 517 E C 0.207 176.735 176.600 -0.119 0.000 1.027 517 E CA -0.504 55.814 56.400 -0.136 0.000 0.838 517 E CB 1.471 31.104 29.700 -0.112 0.000 1.066 517 E HN 0.335 nan 8.360 nan 0.000 0.401 518 V N 4.526 124.331 119.914 -0.181 0.000 2.715 518 V HA 0.113 4.335 4.120 0.169 0.000 0.299 518 V C 0.335 176.363 176.094 -0.110 0.000 1.054 518 V CA 0.359 62.591 62.300 -0.114 0.000 1.077 518 V CB 0.713 32.470 31.823 -0.110 0.000 0.972 518 V HN 0.682 nan 8.190 nan 0.000 0.484 519 M N 3.746 123.303 119.600 -0.072 0.000 2.724 519 M HA 0.466 5.048 4.480 0.169 0.000 0.310 519 M C -0.252 176.020 176.300 -0.048 0.000 1.217 519 M CA -0.724 54.542 55.300 -0.056 0.000 0.894 519 M CB 2.093 34.671 32.600 -0.037 0.000 1.719 519 M HN 0.853 nan 8.290 nan 0.000 0.479 520 N N 0.513 119.189 118.700 -0.041 0.000 2.530 520 N HA 0.533 5.375 4.740 0.169 0.000 0.283 520 N C 0.413 175.906 175.510 -0.028 0.000 1.238 520 N CA -0.438 52.591 53.050 -0.036 0.000 0.971 520 N CB 0.326 38.792 38.487 -0.034 0.000 1.195 520 N HN 0.681 nan 8.380 nan 0.000 0.583 521 A N -0.220 122.584 122.820 -0.026 0.000 2.032 521 A HA -0.188 4.233 4.320 0.169 0.000 0.221 521 A C 1.500 179.073 177.584 -0.018 0.000 1.165 521 A CA 1.425 53.448 52.037 -0.023 0.000 0.645 521 A CB -0.733 18.252 19.000 -0.024 0.000 0.807 521 A HN 0.741 nan 8.150 nan 0.000 0.453 522 K N -1.196 119.194 120.400 -0.017 0.000 2.444 522 K HA 0.272 4.694 4.320 0.169 0.000 0.193 522 K C 0.775 177.368 176.600 -0.011 0.000 1.024 522 K CA 0.671 56.950 56.287 -0.013 0.000 1.077 522 K CB -0.060 32.432 32.500 -0.013 0.000 0.833 522 K HN 0.460 nan 8.250 nan 0.000 0.517 523 K N 1.024 121.416 120.400 -0.014 0.000 3.167 523 K HA -0.233 4.189 4.320 0.169 0.000 0.272 523 K C -0.469 176.123 176.600 -0.014 0.000 1.137 523 K CA 1.547 57.826 56.287 -0.013 0.000 0.800 523 K CB -3.063 29.433 32.500 -0.006 0.000 1.253 523 K HN 0.507 nan 8.250 nan 0.000 0.497 524 Q N -0.386 119.403 119.800 -0.019 0.000 2.256 524 Q HA 0.646 5.087 4.340 0.169 0.000 0.257 524 Q C 0.371 176.351 176.000 -0.035 0.000 0.936 524 Q CA -0.987 54.804 55.803 -0.021 0.000 0.903 524 Q CB 2.271 30.999 28.738 -0.018 0.000 1.263 524 Q HN 0.278 nan 8.270 nan 0.000 0.440 525 V N 3.198 123.090 119.914 -0.037 0.000 2.872 525 V HA 0.013 4.234 4.120 0.169 0.000 0.307 525 V C 0.195 176.238 176.094 -0.084 0.000 1.072 525 V CA 0.444 62.703 62.300 -0.068 0.000 1.148 525 V CB 0.348 32.135 31.823 -0.060 0.000 0.954 525 V HN 0.624 nan 8.190 nan 0.000 0.490 526 I N 6.641 127.131 120.570 -0.134 0.000 2.330 526 I HA 0.303 4.574 4.170 0.169 0.000 0.286 526 I C -2.250 173.746 176.117 -0.202 0.000 1.025 526 I CA -1.964 59.258 61.300 -0.131 0.000 1.197 526 I CB 1.495 39.421 38.000 -0.123 0.000 1.358 526 I HN 0.466 nan 8.210 nan 0.000 0.467 527 P HA 0.093 nan 4.420 nan 0.000 0.268 527 P C 0.958 178.095 177.300 -0.271 0.000 1.204 527 P CA 0.526 63.540 63.100 -0.142 0.000 0.768 527 P CB 0.798 32.563 31.700 0.108 0.000 0.842 528 G N 1.363 109.655 108.800 -0.848 0.000 2.234 528 G HA2 -0.257 3.805 3.960 0.169 0.000 0.260 528 G HA3 -0.257 3.805 3.960 0.169 0.000 0.260 528 G C -0.326 174.310 174.900 -0.440 0.000 0.987 528 G CA 0.127 44.860 45.100 -0.612 0.000 0.625 528 G HN 0.617 nan 8.290 nan 0.000 0.532 529 L N 1.072 121.956 121.223 -0.566 0.000 2.305 529 L HA 0.843 5.284 4.340 0.169 0.000 0.284 529 L C -0.591 175.896 176.870 -0.638 0.000 1.013 529 L CA -1.736 52.872 54.840 -0.387 0.000 0.819 529 L CB 0.816 42.744 42.059 -0.218 0.000 1.227 529 L HN 0.141 nan 8.230 nan 0.000 0.417 530 Y N 2.594 122.854 120.300 -0.066 0.000 2.598 530 Y HA 0.845 5.496 4.550 0.168 0.000 0.340 530 Y C 0.631 176.521 175.900 -0.015 0.000 1.038 530 Y CA -0.746 57.331 58.100 -0.039 0.000 1.100 530 Y CB 2.301 40.747 38.460 -0.023 0.000 1.281 530 Y HN 0.641 nan 8.280 nan 0.000 0.488 531 G N -0.029 108.869 108.800 0.163 0.000 2.662 531 G HA2 0.727 4.788 3.960 0.169 0.000 0.302 531 G HA3 0.727 4.788 3.960 0.169 0.000 0.302 531 G C -1.860 173.102 174.900 0.103 0.000 1.389 531 G CA -0.805 44.350 45.100 0.090 0.000 0.998 531 G HN 0.803 nan 8.290 nan 0.000 0.502 532 A N 0.779 123.653 122.820 0.089 0.000 2.520 532 A HA 1.048 5.470 4.320 0.169 0.000 0.298 532 A C 0.487 178.122 177.584 0.085 0.000 1.051 532 A CA 0.443 52.550 52.037 0.116 0.000 0.690 532 A CB 1.350 20.451 19.000 0.168 0.000 1.281 532 A HN 2.692 nan 8.150 nan 0.000 0.402 533 G N 0.913 109.760 108.800 0.079 0.000 2.499 533 G HA2 -0.176 3.885 3.960 0.169 0.000 0.232 533 G HA3 -0.176 3.885 3.960 0.169 0.000 0.232 533 G C 0.776 175.710 174.900 0.056 0.000 1.251 533 G CA 0.763 45.918 45.100 0.093 0.000 0.917 533 G HN 1.367 nan 8.290 nan 0.000 0.580 534 E N -0.543 119.691 120.200 0.056 0.000 2.338 534 E HA 0.047 4.499 4.350 0.169 0.000 0.197 534 E C 2.483 179.059 176.600 -0.041 0.000 1.007 534 E CA 1.423 57.811 56.400 -0.020 0.000 0.849 534 E CB -0.089 29.504 29.700 -0.177 0.000 0.774 534 E HN 0.663 nan 8.360 nan 0.000 0.506 535 V N 1.348 121.258 119.914 -0.007 0.000 2.688 535 V HA -0.144 4.077 4.120 0.169 0.000 0.256 535 V C 1.144 177.239 176.094 0.002 0.000 1.084 535 V CA 1.727 64.033 62.300 0.010 0.000 1.103 535 V CB -0.579 31.255 31.823 0.018 0.000 0.688 535 V HN 0.499 nan 8.190 nan 0.000 0.480 536 T N -1.236 113.302 114.554 -0.026 0.000 2.904 536 T HA 0.597 5.048 4.350 0.169 0.000 0.290 536 T C 0.168 174.840 174.700 -0.046 0.000 1.018 536 T CA -0.017 62.046 62.100 -0.062 0.000 1.075 536 T CB 1.488 70.260 68.868 -0.160 0.000 0.986 536 T HN 0.425 nan 8.240 nan 0.000 0.523 537 G N -1.278 107.495 108.800 -0.044 0.000 2.537 537 G HA2 0.599 4.661 3.960 0.169 0.000 0.323 537 G HA3 0.599 4.661 3.960 0.169 0.000 0.323 537 G C 0.755 175.609 174.900 -0.076 0.000 1.207 537 G CA -0.524 44.564 45.100 -0.021 0.000 0.976 537 G HN 1.786 nan 8.290 nan 0.000 0.487 538 G N -1.924 106.841 108.800 -0.058 0.000 2.232 538 G HA2 -0.248 3.814 3.960 0.169 0.000 0.226 538 G HA3 -0.248 3.814 3.960 0.169 0.000 0.226 538 G C 1.150 175.956 174.900 -0.156 0.000 0.996 538 G CA 0.862 45.916 45.100 -0.077 0.000 0.626 538 G HN 1.221 nan 8.290 nan 0.000 0.509 539 V N 0.586 120.324 119.914 -0.292 0.000 2.331 539 V HA 0.095 4.316 4.120 0.169 0.000 0.242 539 V C 2.001 177.788 176.094 -0.511 0.000 1.034 539 V CA 1.978 63.982 62.300 -0.494 0.000 1.027 539 V CB -0.499 30.824 31.823 -0.834 0.000 0.667 539 V HN 0.464 nan 8.190 nan 0.000 0.457 540 H N 0.168 119.220 119.070 -0.029 0.000 2.551 540 H HA 0.374 5.035 4.556 0.176 0.000 0.271 540 H C 1.653 176.935 175.328 -0.077 0.000 0.984 540 H CA 0.508 56.526 56.048 -0.049 0.000 1.164 540 H CB -0.050 29.692 29.762 -0.033 0.000 1.437 540 H HN 0.476 nan 8.280 nan 0.000 0.550 541 G N 1.426 110.219 108.800 -0.013 0.000 2.634 541 G HA2 -0.424 3.637 3.960 0.169 0.000 0.309 541 G HA3 -0.424 3.637 3.960 0.169 0.000 0.309 541 G C 1.440 176.184 174.900 -0.259 0.000 1.265 541 G CA 1.444 46.490 45.100 -0.089 0.000 0.998 541 G HN 0.522 nan 8.290 nan 0.000 0.551 542 A N -0.021 122.432 122.820 -0.611 0.000 2.119 542 A HA 0.387 4.809 4.320 0.169 0.000 0.217 542 A C 1.089 178.461 177.584 -0.353 0.000 1.153 542 A CA 2.094 53.565 52.037 -0.944 0.000 0.692 542 A CB -0.262 18.199 19.000 -0.898 0.000 0.799 542 A HN 1.707 nan 8.150 nan 0.000 0.458 543 N N -1.248 117.336 118.700 -0.193 0.000 2.578 543 N HA 0.279 5.120 4.740 0.169 0.000 0.282 543 N C -0.893 174.568 175.510 -0.081 0.000 1.119 543 N CA -0.499 52.486 53.050 -0.109 0.000 0.948 543 N CB 1.042 39.464 38.487 -0.108 0.000 1.546 543 N HN 0.286 nan 8.380 nan 0.000 0.525 544 R N 3.589 124.035 120.500 -0.090 0.000 2.531 544 R HA 0.474 4.916 4.340 0.169 0.000 0.273 544 R C -0.655 175.545 176.300 -0.166 0.000 1.070 544 R CA -0.474 55.528 56.100 -0.163 0.000 1.112 544 R CB 0.631 30.675 30.300 -0.426 0.000 1.049 544 R HN 0.528 nan 8.270 nan 0.000 0.508 545 L N 2.826 123.960 121.223 -0.148 0.000 2.326 545 L HA 0.320 4.761 4.340 0.169 0.000 0.278 545 L C 0.814 177.610 176.870 -0.123 0.000 1.092 545 L CA -0.561 54.214 54.840 -0.108 0.000 0.810 545 L CB 1.490 43.515 42.059 -0.056 0.000 1.153 545 L HN 0.899 nan 8.230 nan 0.000 0.439 546 G N 1.093 109.835 108.800 -0.096 0.000 2.305 546 G HA2 0.334 4.396 3.960 0.169 0.000 0.243 546 G HA3 0.334 4.396 3.960 0.169 0.000 0.243 546 G C 0.918 175.802 174.900 -0.027 0.000 1.288 546 G CA 0.600 45.663 45.100 -0.063 0.000 0.901 546 G HN 1.044 nan 8.290 nan 0.000 0.516 547 G N 2.549 111.346 108.800 -0.005 0.000 2.308 547 G HA2 -0.315 3.746 3.960 0.169 0.000 0.221 547 G HA3 -0.315 3.746 3.960 0.169 0.000 0.221 547 G C 1.303 176.216 174.900 0.021 0.000 1.032 547 G CA 0.619 45.738 45.100 0.031 0.000 0.623 547 G HN 0.651 nan 8.290 nan 0.000 0.506 548 N N 1.297 119.974 118.700 -0.038 0.000 2.396 548 N HA 0.258 5.099 4.740 0.169 0.000 0.180 548 N C 2.307 177.799 175.510 -0.029 0.000 1.028 548 N CA 1.628 54.672 53.050 -0.011 0.000 0.893 548 N CB -0.324 38.154 38.487 -0.015 0.000 0.967 548 N HN 0.777 nan 8.380 nan 0.000 0.440 549 A N 0.333 123.067 122.820 -0.143 0.000 1.970 549 A HA 0.042 4.463 4.320 0.169 0.000 0.216 549 A C 1.951 179.599 177.584 0.106 0.000 1.170 549 A CA 0.498 52.510 52.037 -0.041 0.000 0.645 549 A CB -0.124 18.832 19.000 -0.074 0.000 0.816 549 A HN 0.071 nan 8.150 nan 0.000 0.447 550 I N 0.017 120.638 120.570 0.085 0.000 2.353 550 I HA -0.130 4.142 4.170 0.169 0.000 0.248 550 I C 2.731 178.933 176.117 0.143 0.000 1.119 550 I CA 1.854 63.223 61.300 0.115 0.000 1.417 550 I CB -1.084 36.976 38.000 0.100 0.000 1.078 550 I HN 0.446 nan 8.210 nan 0.000 0.421 551 S N 0.627 116.411 115.700 0.140 0.000 2.368 551 S HA -0.217 4.354 4.470 0.169 0.000 0.224 551 S C 1.947 176.677 174.600 0.217 0.000 1.029 551 S CA 1.654 59.948 58.200 0.157 0.000 0.988 551 S CB -0.258 63.024 63.200 0.136 0.000 0.838 551 S HN 0.462 nan 8.310 nan 0.000 0.462 552 D N 2.076 122.644 120.400 0.280 0.000 2.116 552 D HA -0.171 4.571 4.640 0.169 0.000 0.193 552 D C 1.966 178.493 176.300 0.378 0.000 0.998 552 D CA 2.026 56.267 54.000 0.402 0.000 0.836 552 D CB -0.634 40.437 40.800 0.450 0.000 0.951 552 D HN 0.725 nan 8.370 nan 0.000 0.449 553 I N -2.190 118.543 120.570 0.272 0.000 2.546 553 I HA -0.134 4.138 4.170 0.169 0.000 0.255 553 I C 1.922 178.186 176.117 0.246 0.000 1.163 553 I CA 0.533 61.979 61.300 0.243 0.000 1.457 553 I CB -0.276 37.839 38.000 0.192 0.000 1.092 553 I HN -0.079 nan 8.210 nan 0.000 0.434 554 I N 1.796 122.508 120.570 0.236 0.000 2.333 554 I HA -0.137 4.134 4.170 0.169 0.000 0.246 554 I C 2.563 178.813 176.117 0.222 0.000 1.106 554 I CA 1.414 62.876 61.300 0.269 0.000 1.411 554 I CB -1.471 36.679 38.000 0.251 0.000 1.082 554 I HN 0.263 nan 8.210 nan 0.000 0.420 555 T N 0.976 115.608 114.554 0.129 0.000 2.770 555 T HA -0.087 4.364 4.350 0.169 0.000 0.263 555 T C 1.739 176.308 174.700 -0.219 0.000 1.039 555 T CA 1.399 63.452 62.100 -0.079 0.000 1.142 555 T CB -0.282 68.475 68.868 -0.186 0.000 0.868 555 T HN 0.092 nan 8.240 nan 0.000 0.435 556 F N 1.036 120.990 119.950 0.007 0.000 2.512 556 F HA 0.227 4.856 4.527 0.170 0.000 0.296 556 F C 2.472 178.274 175.800 0.004 0.000 1.110 556 F CA 0.301 58.292 58.000 -0.015 0.000 1.446 556 F CB -0.592 38.409 39.000 0.001 0.000 1.092 556 F HN 0.193 nan 8.300 nan 0.000 0.554 557 G N 0.040 108.956 108.800 0.194 0.000 2.414 557 G HA2 -0.257 3.804 3.960 0.169 0.000 0.215 557 G HA3 -0.257 3.804 3.960 0.169 0.000 0.215 557 G C 1.745 176.684 174.900 0.065 0.000 1.188 557 G CA 0.679 45.871 45.100 0.154 0.000 0.783 557 G HN 0.223 nan 8.290 nan 0.000 0.537 558 R N 0.536 121.042 120.500 0.010 0.000 2.073 558 R HA -0.001 4.441 4.340 0.169 0.000 0.234 558 R C 2.650 178.822 176.300 -0.212 0.000 1.134 558 R CA 1.563 57.534 56.100 -0.214 0.000 0.952 558 R CB -0.399 29.583 30.300 -0.531 0.000 0.850 558 R HN 0.454 nan 8.270 nan 0.000 0.433 559 L N -1.381 119.735 121.223 -0.178 0.000 2.217 559 L HA 0.118 4.559 4.340 0.169 0.000 0.211 559 L C 2.127 178.914 176.870 -0.138 0.000 1.107 559 L CA 1.760 56.500 54.840 -0.167 0.000 0.783 559 L CB -0.842 41.102 42.059 -0.193 0.000 0.919 559 L HN 0.186 nan 8.230 nan 0.000 0.442 560 A N 1.386 124.149 122.820 -0.095 0.000 1.898 560 A HA 0.013 4.434 4.320 0.169 0.000 0.216 560 A C 2.374 179.755 177.584 -0.339 0.000 1.181 560 A CA 1.375 53.302 52.037 -0.183 0.000 0.620 560 A CB -1.315 17.672 19.000 -0.022 0.000 0.819 560 A HN 0.518 nan 8.150 nan 0.000 0.442 561 G N -0.482 108.208 108.800 -0.184 0.000 2.432 561 G HA2 -0.182 3.879 3.960 0.169 0.000 0.219 561 G HA3 -0.182 3.879 3.960 0.169 0.000 0.219 561 G C 1.426 176.226 174.900 -0.168 0.000 1.135 561 G CA 0.980 45.987 45.100 -0.156 0.000 0.767 561 G HN 0.661 nan 8.290 nan 0.000 0.550 562 E N 0.117 120.215 120.200 -0.170 0.000 2.086 562 E HA -0.046 4.405 4.350 0.169 0.000 0.190 562 E C 2.434 178.956 176.600 -0.130 0.000 0.975 562 E CA 0.520 56.842 56.400 -0.129 0.000 0.813 562 E CB -0.012 29.614 29.700 -0.124 0.000 0.768 562 E HN 0.299 nan 8.360 nan 0.000 0.457 563 E N 1.074 121.157 120.200 -0.195 0.000 2.051 563 E HA -0.176 4.275 4.350 0.169 0.000 0.192 563 E C 2.100 178.562 176.600 -0.230 0.000 0.991 563 E CA 1.085 57.391 56.400 -0.158 0.000 0.799 563 E CB -0.291 29.354 29.700 -0.092 0.000 0.748 563 E HN 0.202 nan 8.360 nan 0.000 0.449 564 A N 1.525 123.948 122.820 -0.662 0.000 1.902 564 A HA -0.086 4.336 4.320 0.169 0.000 0.217 564 A C 2.404 179.992 177.584 0.007 0.000 1.181 564 A CA 2.110 53.908 52.037 -0.398 0.000 0.623 564 A CB -0.544 18.184 19.000 -0.454 0.000 0.818 564 A HN 0.268 nan 8.150 nan 0.000 0.443 565 A N -0.962 121.838 122.820 -0.034 0.000 2.015 565 A HA -0.023 4.399 4.320 0.169 0.000 0.219 565 A C 2.192 179.806 177.584 0.050 0.000 1.163 565 A CA 1.819 53.869 52.037 0.022 0.000 0.646 565 A CB -0.274 18.723 19.000 -0.004 0.000 0.806 565 A HN 0.342 nan 8.150 nan 0.000 0.448 566 K N -2.041 118.395 120.400 0.060 0.000 2.166 566 K HA 0.042 4.464 4.320 0.169 0.000 0.201 566 K C 1.891 178.559 176.600 0.114 0.000 1.052 566 K CA 0.802 57.128 56.287 0.066 0.000 0.969 566 K CB -0.847 31.684 32.500 0.053 0.000 0.761 566 K HN 0.758 nan 8.250 nan 0.000 0.459 567 Y N 1.105 121.441 120.300 0.060 0.000 2.207 567 Y HA -0.058 4.594 4.550 0.170 0.000 0.287 567 Y C 0.921 176.868 175.900 0.077 0.000 1.156 567 Y CA 1.623 59.783 58.100 0.100 0.000 1.182 567 Y CB 0.188 38.769 38.460 0.200 0.000 0.979 567 Y HN 0.206 nan 8.280 nan 0.000 0.521 568 S N 0.000 115.786 115.700 0.143 0.000 2.498 568 S HA 0.000 4.571 4.470 0.169 0.000 0.327 568 S CA 0.000 58.241 58.200 0.068 0.000 1.107 568 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517