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 1m1o_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLAGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.312 177.300 0.020 0.000 1.155 3 P CA 0.000 63.112 63.100 0.019 0.000 0.800 3 P CB 0.000 31.714 31.700 0.023 0.000 0.726 4 S N 1.658 117.368 115.700 0.018 0.000 2.733 4 S HA 0.665 5.133 4.470 -0.004 0.000 0.307 4 S C -0.709 173.900 174.600 0.015 0.000 1.127 4 S CA -0.498 57.712 58.200 0.018 0.000 1.097 4 S CB 0.012 63.223 63.200 0.018 0.000 1.003 4 S HN 0.283 nan 8.310 nan 0.000 0.477 5 I N 5.385 125.964 120.570 0.015 0.000 2.377 5 I HA 0.463 4.631 4.170 -0.004 0.000 0.293 5 I C 0.043 176.163 176.117 0.006 0.000 0.987 5 I CA -0.661 60.644 61.300 0.008 0.000 1.185 5 I CB 1.760 39.763 38.000 0.005 0.000 1.341 5 I HN 0.525 nan 8.210 nan 0.000 0.455 6 V N 4.496 124.410 119.914 0.001 0.000 2.769 6 V HA 0.633 4.751 4.120 -0.004 0.000 0.312 6 V C -0.096 175.990 176.094 -0.013 0.000 1.058 6 V CA -0.820 61.478 62.300 -0.003 0.000 0.952 6 V CB 1.849 33.671 31.823 -0.002 0.000 1.019 6 V HN 0.469 nan 8.190 nan 0.000 0.445 7 I N 3.293 123.850 120.570 -0.021 0.000 2.269 7 I HA 0.388 4.555 4.170 -0.004 0.000 0.293 7 I C 1.499 177.593 176.117 -0.039 0.000 1.106 7 I CA -0.021 61.259 61.300 -0.033 0.000 1.248 7 I CB 1.171 39.144 38.000 -0.046 0.000 1.444 7 I HN 0.897 nan 8.210 nan 0.000 0.497 8 A N 4.830 127.635 122.820 -0.026 0.000 1.969 8 A HA 0.007 4.325 4.320 -0.004 0.000 0.218 8 A C 0.995 178.564 177.584 -0.025 0.000 1.169 8 A CA 1.311 53.335 52.037 -0.021 0.000 0.635 8 A CB -0.105 18.891 19.000 -0.008 0.000 0.810 8 A HN 0.714 nan 8.150 nan 0.000 0.445 9 S N -3.697 111.990 115.700 -0.022 0.000 2.567 9 S HA 0.734 5.202 4.470 -0.004 0.000 0.270 9 S C -0.769 173.842 174.600 0.018 0.000 1.152 9 S CA -0.143 58.059 58.200 0.003 0.000 0.835 9 S CB 1.038 64.261 63.200 0.039 0.000 1.115 9 S HN 1.696 nan 8.310 nan 0.000 0.459 10 A N 0.321 123.197 122.820 0.094 0.000 2.609 10 A HA 1.065 5.383 4.320 -0.004 0.000 0.291 10 A C -0.719 177.034 177.584 0.281 0.000 1.096 10 A CA -0.501 51.624 52.037 0.148 0.000 0.684 10 A CB 0.951 20.015 19.000 0.107 0.000 1.282 10 A HN 2.470 nan 8.150 nan 0.000 0.412 11 A N 0.384 123.320 122.820 0.193 0.000 2.605 11 A HA 0.855 5.173 4.320 -0.004 0.000 0.294 11 A C -0.798 176.832 177.584 0.077 0.000 1.062 11 A CA -0.186 51.932 52.037 0.135 0.000 0.682 11 A CB 1.197 20.248 19.000 0.085 0.000 1.278 11 A HN 1.918 nan 8.150 nan 0.000 0.410 12 R N -0.267 120.257 120.500 0.040 0.000 2.740 12 R HA 0.781 5.119 4.340 -0.004 0.000 0.273 12 R C -0.233 176.075 176.300 0.014 0.000 0.998 12 R CA -0.005 56.105 56.100 0.016 0.000 0.900 12 R CB 1.285 31.589 30.300 0.007 0.000 1.223 12 R HN 0.973 nan 8.270 nan 0.000 0.466 13 T N -0.211 114.346 114.554 0.004 0.000 2.900 13 T HA 0.415 4.762 4.350 -0.004 0.000 0.307 13 T C 0.893 175.632 174.700 0.065 0.000 1.065 13 T CA -0.230 61.895 62.100 0.042 0.000 1.105 13 T CB 0.815 69.651 68.868 -0.053 0.000 0.979 13 T HN 0.801 nan 8.240 nan 0.000 0.544 14 A N 1.854 124.747 122.820 0.122 0.000 2.586 14 A HA 0.389 4.707 4.320 -0.004 0.000 0.231 14 A C 0.431 178.101 177.584 0.144 0.000 1.055 14 A CA -0.482 51.613 52.037 0.095 0.000 0.756 14 A CB -0.304 18.760 19.000 0.106 0.000 0.988 14 A HN 0.911 nan 8.150 nan 0.000 0.509 15 V N 2.512 122.451 119.914 0.041 0.000 2.406 15 V HA 0.496 4.614 4.120 -0.004 0.000 0.272 15 V C 1.147 177.237 176.094 -0.007 0.000 1.043 15 V CA 0.180 62.510 62.300 0.051 0.000 0.915 15 V CB 0.973 32.795 31.823 -0.002 0.000 0.988 15 V HN 1.144 nan 8.190 nan 0.000 0.466 16 G N 3.364 112.150 108.800 -0.022 0.000 2.420 16 G HA2 0.410 4.367 3.960 -0.004 0.000 0.284 16 G HA3 0.410 4.367 3.960 -0.004 0.000 0.284 16 G C 0.065 174.905 174.900 -0.100 0.000 1.177 16 G CA -0.289 44.663 45.100 -0.247 0.000 0.841 16 G HN 0.653 nan 8.290 nan 0.000 0.527 17 S N 0.176 115.827 115.700 -0.081 0.000 2.579 17 S HA 0.171 4.639 4.470 -0.004 0.000 0.275 17 S C 0.037 174.661 174.600 0.040 0.000 1.345 17 S CA -0.386 57.814 58.200 0.001 0.000 1.031 17 S CB 0.588 63.843 63.200 0.091 0.000 0.892 17 S HN 0.413 nan 8.310 nan 0.000 0.529 18 F N 3.890 123.773 119.950 -0.111 0.000 2.612 18 F HA -0.025 4.500 4.527 -0.004 0.000 0.389 18 F C 1.135 176.918 175.800 -0.029 0.000 1.055 18 F CA -0.254 57.706 58.000 -0.066 0.000 1.232 18 F CB -0.643 38.323 39.000 -0.057 0.000 1.044 18 F HN 0.642 nan 8.300 nan 0.000 0.560 19 N N 2.820 121.256 118.700 -0.441 0.000 2.710 19 N HA -0.216 4.522 4.740 -0.004 0.000 0.249 19 N C 0.395 175.811 175.510 -0.157 0.000 1.059 19 N CA 0.919 53.759 53.050 -0.350 0.000 0.720 19 N CB -1.307 36.890 38.487 -0.482 0.000 0.983 19 N HN 0.812 nan 8.380 nan 0.000 0.544 20 G N -0.250 108.485 108.800 -0.108 0.000 3.271 20 G HA2 0.582 4.540 3.960 -0.004 0.000 0.174 20 G HA3 0.582 4.540 3.960 -0.004 0.000 0.174 20 G C 1.119 175.936 174.900 -0.138 0.000 1.385 20 G CA 0.399 45.437 45.100 -0.104 0.000 0.979 20 G HN 0.271 nan 8.290 nan 0.000 0.610 21 A N -0.550 122.118 122.820 -0.253 0.000 1.948 21 A HA 0.029 4.346 4.320 -0.004 0.000 0.220 21 A C 1.550 179.028 177.584 -0.177 0.000 1.177 21 A CA 1.643 53.485 52.037 -0.325 0.000 0.636 21 A CB -0.546 18.092 19.000 -0.603 0.000 0.815 21 A HN 0.372 nan 8.150 nan 0.000 0.449 22 F N -0.828 119.096 119.950 -0.043 0.000 2.750 22 F HA 0.511 5.036 4.527 -0.004 0.000 0.297 22 F C 1.953 177.707 175.800 -0.077 0.000 1.138 22 F CA -0.868 57.085 58.000 -0.078 0.000 1.346 22 F CB -1.048 37.853 39.000 -0.164 0.000 0.965 22 F HN 0.214 nan 8.300 nan 0.000 0.514 23 A N 0.419 123.272 122.820 0.054 0.000 1.986 23 A HA -0.208 4.109 4.320 -0.004 0.000 0.220 23 A C 1.794 179.375 177.584 -0.005 0.000 1.171 23 A CA 1.855 53.879 52.037 -0.021 0.000 0.640 23 A CB -0.373 18.583 19.000 -0.074 0.000 0.811 23 A HN 0.386 nan 8.150 nan 0.000 0.451 24 N N -0.641 118.077 118.700 0.030 0.000 2.291 24 N HA 0.078 4.816 4.740 -0.004 0.000 0.244 24 N C -0.950 174.573 175.510 0.021 0.000 1.216 24 N CA 0.111 53.172 53.050 0.018 0.000 0.879 24 N CB 0.851 39.347 38.487 0.016 0.000 1.167 24 N HN 0.190 nan 8.380 nan 0.000 0.515 25 T N 2.717 117.283 114.554 0.018 0.000 2.753 25 T HA 0.318 4.666 4.350 -0.004 0.000 0.297 25 T C -2.475 172.140 174.700 -0.141 0.000 0.981 25 T CA -1.263 60.804 62.100 -0.055 0.000 0.956 25 T CB 1.789 70.589 68.868 -0.113 0.000 0.936 25 T HN -0.024 nan 8.240 nan 0.000 0.463 26 P HA 0.111 nan 4.420 nan 0.000 0.266 26 P C 0.646 177.768 177.300 -0.296 0.000 1.193 26 P CA -0.126 62.847 63.100 -0.212 0.000 0.770 26 P CB 0.491 32.011 31.700 -0.301 0.000 0.836 27 A N 3.565 126.279 122.820 -0.177 0.000 1.908 27 A HA -0.246 4.072 4.320 -0.004 0.000 0.218 27 A C 1.945 179.428 177.584 -0.167 0.000 1.181 27 A CA 1.819 53.756 52.037 -0.166 0.000 0.627 27 A CB -1.701 17.254 19.000 -0.074 0.000 0.818 27 A HN 0.815 nan 8.150 nan 0.000 0.445 28 H N -0.943 118.085 119.070 -0.069 0.000 2.489 28 H HA -0.023 4.530 4.556 -0.004 0.000 0.293 28 H C 1.466 176.773 175.328 -0.034 0.000 1.066 28 H CA 1.363 57.381 56.048 -0.049 0.000 1.305 28 H CB -0.295 29.451 29.762 -0.027 0.000 1.386 28 H HN 0.643 nan 8.280 nan 0.000 0.551 29 E N 0.914 120.867 120.200 -0.412 0.000 2.072 29 E HA -0.038 4.310 4.350 -0.004 0.000 0.190 29 E C 2.590 179.191 176.600 0.003 0.000 0.982 29 E CA 0.743 57.058 56.400 -0.141 0.000 0.803 29 E CB 0.160 29.777 29.700 -0.138 0.000 0.755 29 E HN 0.442 nan 8.360 nan 0.000 0.453 30 L N 0.292 121.331 121.223 -0.307 0.000 2.046 30 L HA -0.101 4.237 4.340 -0.004 0.000 0.208 30 L C 2.594 179.371 176.870 -0.154 0.000 1.077 30 L CA 1.266 55.844 54.840 -0.438 0.000 0.747 30 L CB -0.684 40.990 42.059 -0.643 0.000 0.896 30 L HN 0.212 nan 8.230 nan 0.000 0.432 31 G N -0.369 108.369 108.800 -0.103 0.000 2.402 31 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.216 31 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.216 31 G C 1.806 176.710 174.900 0.005 0.000 1.162 31 G CA 0.763 45.838 45.100 -0.041 0.000 0.777 31 G HN 0.447 nan 8.290 nan 0.000 0.539 32 A N 0.332 123.178 122.820 0.042 0.000 1.908 32 A HA -0.067 4.251 4.320 -0.004 0.000 0.218 32 A C 2.515 180.132 177.584 0.055 0.000 1.181 32 A CA 2.535 54.608 52.037 0.059 0.000 0.627 32 A CB -0.972 18.083 19.000 0.092 0.000 0.818 32 A HN 0.301 nan 8.150 nan 0.000 0.445 33 T N -0.256 114.351 114.554 0.089 0.000 2.821 33 T HA -0.099 4.249 4.350 -0.004 0.000 0.267 33 T C 2.002 176.737 174.700 0.058 0.000 1.046 33 T CA 1.820 63.975 62.100 0.092 0.000 1.139 33 T CB -0.598 68.398 68.868 0.214 0.000 0.871 33 T HN 0.620 nan 8.240 nan 0.000 0.454 34 V N 0.115 120.052 119.914 0.038 0.000 2.453 34 V HA -0.030 4.088 4.120 -0.004 0.000 0.247 34 V C 2.229 178.334 176.094 0.019 0.000 1.048 34 V CA 1.177 63.491 62.300 0.024 0.000 1.049 34 V CB -1.041 30.784 31.823 0.003 0.000 0.672 34 V HN 0.445 nan 8.190 nan 0.000 0.457 35 I N 1.298 121.875 120.570 0.011 0.000 2.127 35 I HA -0.226 3.942 4.170 -0.004 0.000 0.241 35 I C 2.861 178.986 176.117 0.013 0.000 1.075 35 I CA 2.104 63.408 61.300 0.006 0.000 1.334 35 I CB -0.599 37.402 38.000 0.001 0.000 1.040 35 I HN 0.313 nan 8.210 nan 0.000 0.405 36 S N 0.671 116.382 115.700 0.018 0.000 2.383 36 S HA -0.191 4.276 4.470 -0.004 0.000 0.229 36 S C 2.180 176.792 174.600 0.021 0.000 1.030 36 S CA 1.383 59.593 58.200 0.016 0.000 1.002 36 S CB -0.363 62.845 63.200 0.013 0.000 0.829 36 S HN 0.568 nan 8.310 nan 0.000 0.467 37 A N 1.316 124.152 122.820 0.028 0.000 1.897 37 A HA -0.015 4.302 4.320 -0.004 0.000 0.215 37 A C 2.437 180.047 177.584 0.043 0.000 1.181 37 A CA 1.500 53.558 52.037 0.035 0.000 0.620 37 A CB -0.912 18.113 19.000 0.041 0.000 0.821 37 A HN 0.534 nan 8.150 nan 0.000 0.443 38 V N -1.768 118.170 119.914 0.041 0.000 2.515 38 V HA -0.149 3.968 4.120 -0.004 0.000 0.250 38 V C 2.224 178.337 176.094 0.031 0.000 1.058 38 V CA 1.733 64.060 62.300 0.044 0.000 1.064 38 V CB -0.974 30.870 31.823 0.034 0.000 0.675 38 V HN 0.434 nan 8.190 nan 0.000 0.461 39 L N 0.097 121.333 121.223 0.022 0.000 2.017 39 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 39 L C 2.947 179.829 176.870 0.021 0.000 1.073 39 L CA 2.430 57.281 54.840 0.017 0.000 0.745 39 L CB -0.685 41.381 42.059 0.012 0.000 0.894 39 L HN 0.356 nan 8.230 nan 0.000 0.432 40 E N -0.205 120.009 120.200 0.024 0.000 2.077 40 E HA -0.204 4.143 4.350 -0.004 0.000 0.193 40 E C 2.357 178.976 176.600 0.032 0.000 0.989 40 E CA 0.984 57.398 56.400 0.024 0.000 0.800 40 E CB 0.032 29.745 29.700 0.022 0.000 0.746 40 E HN 0.372 nan 8.360 nan 0.000 0.452 41 R N 0.078 120.605 120.500 0.044 0.000 2.115 41 R HA -0.021 4.317 4.340 -0.004 0.000 0.230 41 R C 2.104 178.433 176.300 0.047 0.000 1.111 41 R CA 1.068 57.204 56.100 0.059 0.000 0.976 41 R CB -0.049 30.307 30.300 0.094 0.000 0.870 41 R HN 0.064 nan 8.270 nan 0.000 0.445 42 A N -0.093 122.748 122.820 0.035 0.000 2.123 42 A HA 0.200 4.518 4.320 -0.004 0.000 0.214 42 A C 1.440 179.035 177.584 0.019 0.000 1.152 42 A CA 0.738 52.789 52.037 0.024 0.000 0.728 42 A CB -0.088 18.922 19.000 0.017 0.000 0.814 42 A HN 0.408 nan 8.150 nan 0.000 0.464 43 G N -1.032 107.780 108.800 0.020 0.000 2.176 43 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.252 43 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.252 43 G C 0.013 174.920 174.900 0.012 0.000 1.024 43 G CA 0.251 45.360 45.100 0.015 0.000 0.755 43 G HN 0.848 nan 8.290 nan 0.000 0.507 44 V N 0.411 120.332 119.914 0.012 0.000 2.472 44 V HA 0.783 4.900 4.120 -0.004 0.000 0.290 44 V C 0.917 177.016 176.094 0.009 0.000 1.037 44 V CA -0.430 61.875 62.300 0.009 0.000 0.908 44 V CB 1.564 33.392 31.823 0.008 0.000 0.985 44 V HN 1.087 nan 8.190 nan 0.000 0.454 45 A N 3.560 126.385 122.820 0.007 0.000 2.425 45 A HA 0.623 4.941 4.320 -0.004 0.000 0.249 45 A C 1.546 179.133 177.584 0.006 0.000 1.084 45 A CA 0.317 52.358 52.037 0.006 0.000 0.781 45 A CB 0.527 19.531 19.000 0.006 0.000 1.019 45 A HN 1.365 nan 8.150 nan 0.000 0.490 46 A N 2.440 125.263 122.820 0.005 0.000 1.948 46 A HA -0.033 4.284 4.320 -0.004 0.000 0.220 46 A C 2.212 179.799 177.584 0.005 0.000 1.177 46 A CA 2.390 54.429 52.037 0.005 0.000 0.636 46 A CB -1.245 17.758 19.000 0.005 0.000 0.815 46 A HN 1.541 nan 8.150 nan 0.000 0.449 47 G N -0.573 108.230 108.800 0.005 0.000 2.479 47 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.220 47 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.220 47 G C 1.265 176.168 174.900 0.006 0.000 1.115 47 G CA 0.978 46.082 45.100 0.005 0.000 0.757 47 G HN 0.729 nan 8.290 nan 0.000 0.560 48 E N -0.432 119.771 120.200 0.006 0.000 2.478 48 E HA 0.132 4.480 4.350 -0.004 0.000 0.194 48 E C 0.255 176.859 176.600 0.006 0.000 1.045 48 E CA -0.425 55.979 56.400 0.006 0.000 0.868 48 E CB 0.584 30.288 29.700 0.006 0.000 0.885 48 E HN 0.205 nan 8.360 nan 0.000 0.505 49 V N 2.029 121.946 119.914 0.005 0.000 2.614 49 V HA -0.018 4.100 4.120 -0.004 0.000 0.291 49 V C 0.763 176.862 176.094 0.009 0.000 1.049 49 V CA 0.329 62.632 62.300 0.004 0.000 1.038 49 V CB 1.235 33.058 31.823 0.000 0.000 0.980 49 V HN 0.179 nan 8.190 nan 0.000 0.481 50 N N 2.386 121.093 118.700 0.013 0.000 2.436 50 N HA 0.131 4.869 4.740 -0.004 0.000 0.178 50 N C 0.261 175.791 175.510 0.034 0.000 1.026 50 N CA 0.178 53.241 53.050 0.023 0.000 0.880 50 N CB 0.603 39.105 38.487 0.025 0.000 1.061 50 N HN 0.793 nan 8.380 nan 0.000 0.434 51 E N 0.082 120.299 120.200 0.028 0.000 2.352 51 E HA 0.365 4.712 4.350 -0.004 0.000 0.280 51 E C -1.882 174.702 176.600 -0.026 0.000 0.930 51 E CA -0.518 55.904 56.400 0.036 0.000 0.765 51 E CB 2.126 31.887 29.700 0.101 0.000 1.219 51 E HN -0.262 nan 8.360 nan 0.000 0.434 52 V N 4.897 124.774 119.914 -0.061 0.000 2.459 52 V HA 0.508 4.626 4.120 -0.004 0.000 0.295 52 V C -0.311 175.601 176.094 -0.303 0.000 1.029 52 V CA -0.527 61.694 62.300 -0.131 0.000 0.874 52 V CB 1.438 33.208 31.823 -0.088 0.000 0.985 52 V HN 0.553 nan 8.190 nan 0.000 0.438 53 I N 6.173 126.498 120.570 -0.409 0.000 2.439 53 I HA 0.487 4.655 4.170 -0.004 0.000 0.285 53 I C -0.942 174.895 176.117 -0.467 0.000 1.021 53 I CA -0.318 60.539 61.300 -0.738 0.000 1.091 53 I CB 1.604 39.051 38.000 -0.920 0.000 1.242 53 I HN 0.315 nan 8.210 nan 0.000 0.439 54 L N 5.649 126.642 121.223 -0.382 0.000 2.343 54 L HA 0.586 4.924 4.340 -0.004 0.000 0.278 54 L C 0.584 177.348 176.870 -0.175 0.000 0.996 54 L CA -0.608 54.100 54.840 -0.220 0.000 0.831 54 L CB 1.951 43.926 42.059 -0.139 0.000 1.232 54 L HN 0.657 nan 8.230 nan 0.000 0.413 55 G N 2.097 110.810 108.800 -0.144 0.000 2.467 55 G HA2 0.427 4.385 3.960 -0.004 0.000 0.257 55 G HA3 0.427 4.385 3.960 -0.004 0.000 0.257 55 G C -0.842 174.020 174.900 -0.063 0.000 1.227 55 G CA -0.014 45.031 45.100 -0.091 0.000 0.835 55 G HN 0.625 nan 8.290 nan 0.000 0.556 56 Q N 1.292 121.069 119.800 -0.039 0.000 2.364 56 Q HA 0.238 4.576 4.340 -0.004 0.000 0.251 56 Q C -0.480 175.509 176.000 -0.020 0.000 0.927 56 Q CA -0.710 55.075 55.803 -0.031 0.000 0.924 56 Q CB 1.823 30.547 28.738 -0.024 0.000 1.419 56 Q HN 0.301 nan 8.270 nan 0.000 0.427 57 V N 3.939 123.835 119.914 -0.030 0.000 2.725 57 V HA 0.066 4.184 4.120 -0.004 0.000 0.247 57 V C 0.696 176.777 176.094 -0.022 0.000 1.058 57 V CA 0.802 63.085 62.300 -0.028 0.000 1.080 57 V CB 0.142 31.936 31.823 -0.048 0.000 0.713 57 V HN 0.668 nan 8.190 nan 0.000 0.465 58 L N 2.231 123.442 121.223 -0.021 0.000 2.679 58 L HA 0.330 4.668 4.340 -0.004 0.000 0.238 58 L C -1.752 175.120 176.870 0.003 0.000 1.330 58 L CA -0.706 54.127 54.840 -0.011 0.000 0.935 58 L CB 1.156 43.206 42.059 -0.014 0.000 1.243 58 L HN 0.137 nan 8.230 nan 0.000 0.484 59 P HA 0.050 nan 4.420 nan 0.000 0.255 59 P C 0.679 177.995 177.300 0.026 0.000 1.248 59 P CA 0.058 63.171 63.100 0.020 0.000 0.807 59 P CB 0.443 32.156 31.700 0.021 0.000 1.150 60 A N 0.813 123.647 122.820 0.022 0.000 2.580 60 A HA 0.354 4.672 4.320 -0.004 0.000 0.244 60 A C 1.601 179.207 177.584 0.035 0.000 1.045 60 A CA 0.942 52.995 52.037 0.028 0.000 0.761 60 A CB -1.241 17.774 19.000 0.026 0.000 0.962 60 A HN 0.400 nan 8.150 nan 0.000 0.512 61 G N 1.624 110.445 108.800 0.036 0.000 2.199 61 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.254 61 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.254 61 G C 0.762 175.689 174.900 0.045 0.000 0.982 61 G CA 0.840 45.964 45.100 0.040 0.000 0.632 61 G HN 0.893 nan 8.290 nan 0.000 0.529 62 E N 0.388 120.617 120.200 0.049 0.000 2.427 62 E HA 0.401 4.749 4.350 -0.004 0.000 0.196 62 E C 1.372 178.002 176.600 0.050 0.000 1.028 62 E CA 1.108 57.551 56.400 0.072 0.000 0.864 62 E CB -0.110 29.649 29.700 0.098 0.000 0.813 62 E HN 1.754 nan 8.360 nan 0.000 0.514 63 G N 0.588 109.404 108.800 0.027 0.000 2.612 63 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.686 63 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.686 63 G C -0.953 173.944 174.900 -0.005 0.000 1.274 63 G CA -0.610 44.493 45.100 0.005 0.000 0.849 63 G HN 0.193 nan 8.290 nan 0.000 0.595 64 Q N 0.222 120.014 119.800 -0.013 0.000 2.269 64 Q HA 0.167 4.505 4.340 -0.004 0.000 0.300 64 Q C 1.102 177.092 176.000 -0.017 0.000 1.070 64 Q CA 0.850 56.648 55.803 -0.009 0.000 0.957 64 Q CB 0.133 28.864 28.738 -0.012 0.000 1.131 64 Q HN 0.972 nan 8.270 nan 0.000 0.377 65 N N 3.921 122.622 118.700 0.003 0.000 2.629 65 N HA -0.169 4.569 4.740 -0.004 0.000 0.278 65 N C -2.312 173.189 175.510 -0.015 0.000 1.102 65 N CA 0.097 53.155 53.050 0.013 0.000 0.759 65 N CB -0.106 38.399 38.487 0.029 0.000 0.911 65 N HN 0.417 nan 8.380 nan 0.000 0.553 66 P HA -0.175 nan 4.420 nan 0.000 0.217 66 P C 1.185 178.478 177.300 -0.013 0.000 1.148 66 P CA 2.140 65.228 63.100 -0.020 0.000 0.834 66 P CB -0.074 31.654 31.700 0.046 0.000 0.783 67 A N -0.110 122.706 122.820 -0.008 0.000 1.908 67 A HA -0.242 4.075 4.320 -0.004 0.000 0.218 67 A C 2.423 179.993 177.584 -0.023 0.000 1.181 67 A CA 2.148 54.170 52.037 -0.025 0.000 0.627 67 A CB -1.084 17.887 19.000 -0.049 0.000 0.818 67 A HN 0.054 nan 8.150 nan 0.000 0.445 68 R N 0.089 120.579 120.500 -0.016 0.000 2.115 68 R HA -0.078 4.260 4.340 -0.004 0.000 0.226 68 R C 2.167 178.436 176.300 -0.052 0.000 1.100 68 R CA 1.883 57.972 56.100 -0.019 0.000 0.980 68 R CB -0.583 29.715 30.300 -0.004 0.000 0.875 68 R HN 0.701 nan 8.270 nan 0.000 0.445 69 Q N -0.461 119.274 119.800 -0.108 0.000 2.084 69 Q HA -0.106 4.231 4.340 -0.004 0.000 0.202 69 Q C 2.099 178.043 176.000 -0.093 0.000 0.978 69 Q CA 1.715 57.393 55.803 -0.209 0.000 0.844 69 Q CB -0.244 28.152 28.738 -0.571 0.000 0.898 69 Q HN 0.461 nan 8.270 nan 0.000 0.426 70 A N 1.172 123.987 122.820 -0.008 0.000 1.930 70 A HA -0.036 4.282 4.320 -0.004 0.000 0.217 70 A C 2.305 179.908 177.584 0.030 0.000 1.175 70 A CA 1.453 53.532 52.037 0.070 0.000 0.627 70 A CB -0.633 18.408 19.000 0.068 0.000 0.815 70 A HN 0.380 nan 8.150 nan 0.000 0.443 71 A N -0.807 122.015 122.820 0.002 0.000 1.873 71 A HA -0.059 4.258 4.320 -0.004 0.000 0.215 71 A C 2.169 179.755 177.584 0.002 0.000 1.186 71 A CA 1.816 53.852 52.037 -0.002 0.000 0.616 71 A CB -0.480 18.514 19.000 -0.009 0.000 0.823 71 A HN 0.392 nan 8.150 nan 0.000 0.442 72 M N -0.559 119.038 119.600 -0.005 0.000 2.149 72 M HA -0.131 4.347 4.480 -0.004 0.000 0.261 72 M C 2.062 178.366 176.300 0.006 0.000 1.064 72 M CA 1.938 57.236 55.300 -0.004 0.000 1.102 72 M CB -0.977 31.613 32.600 -0.017 0.000 1.369 72 M HN 0.441 nan 8.290 nan 0.000 0.408 73 K N 0.764 121.176 120.400 0.019 0.000 2.057 73 K HA 0.023 4.341 4.320 -0.004 0.000 0.206 73 K C 1.693 178.311 176.600 0.030 0.000 1.050 73 K CA 1.577 57.887 56.287 0.039 0.000 0.935 73 K CB -0.385 32.170 32.500 0.091 0.000 0.715 73 K HN 0.219 nan 8.250 nan 0.000 0.439 74 A N -0.542 122.295 122.820 0.027 0.000 2.239 74 A HA 0.228 4.546 4.320 -0.004 0.000 0.209 74 A C 1.409 178.999 177.584 0.011 0.000 1.171 74 A CA 0.931 52.979 52.037 0.019 0.000 0.768 74 A CB -0.789 18.221 19.000 0.018 0.000 0.790 74 A HN 0.569 nan 8.150 nan 0.000 0.478 75 G N -1.698 107.108 108.800 0.009 0.000 2.157 75 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.248 75 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.248 75 G C 0.238 175.141 174.900 0.005 0.000 0.979 75 G CA 0.076 45.180 45.100 0.006 0.000 0.650 75 G HN 0.789 nan 8.290 nan 0.000 0.529 76 V N 3.430 123.347 119.914 0.005 0.000 2.557 76 V HA 0.247 4.364 4.120 -0.004 0.000 0.301 76 V C -0.557 175.540 176.094 0.004 0.000 1.026 76 V CA -0.287 62.015 62.300 0.004 0.000 1.137 76 V CB 0.683 32.507 31.823 0.002 0.000 0.917 76 V HN 0.353 nan 8.190 nan 0.000 0.484 77 P HA 0.025 nan 4.420 nan 0.000 0.269 77 P C 0.504 177.808 177.300 0.006 0.000 1.215 77 P CA -0.266 62.838 63.100 0.005 0.000 0.780 77 P CB 0.509 32.212 31.700 0.006 0.000 0.898 78 Q N 0.802 120.605 119.800 0.005 0.000 2.364 78 Q HA -0.188 4.150 4.340 -0.004 0.000 0.209 78 Q C 0.735 176.741 176.000 0.009 0.000 0.977 78 Q CA 1.604 57.410 55.803 0.006 0.000 0.885 78 Q CB -0.398 28.342 28.738 0.003 0.000 0.941 78 Q HN 0.392 nan 8.270 nan 0.000 0.464 79 E N 1.232 121.437 120.200 0.009 0.000 2.358 79 E HA 0.141 4.489 4.350 -0.004 0.000 0.195 79 E C 0.537 177.147 176.600 0.016 0.000 1.010 79 E CA 0.632 57.038 56.400 0.011 0.000 0.856 79 E CB 0.131 29.837 29.700 0.009 0.000 0.795 79 E HN 0.521 nan 8.360 nan 0.000 0.504 80 A N 0.673 123.504 122.820 0.018 0.000 2.292 80 A HA 0.489 4.807 4.320 -0.004 0.000 0.265 80 A C 0.671 178.277 177.584 0.037 0.000 1.133 80 A CA 0.158 52.211 52.037 0.026 0.000 0.807 80 A CB 0.178 19.191 19.000 0.021 0.000 1.102 80 A HN 0.197 nan 8.150 nan 0.000 0.502 81 T N -3.686 110.902 114.554 0.058 0.000 2.864 81 T HA 0.827 5.174 4.350 -0.004 0.000 0.289 81 T C -0.612 174.156 174.700 0.114 0.000 1.082 81 T CA -0.156 61.996 62.100 0.088 0.000 1.009 81 T CB 1.634 70.570 68.868 0.114 0.000 1.234 81 T HN 2.247 nan 8.240 nan 0.000 0.526 82 A N 0.839 123.761 122.820 0.170 0.000 2.577 82 A HA 0.710 5.028 4.320 -0.004 0.000 0.297 82 A C -1.745 176.000 177.584 0.269 0.000 1.060 82 A CA -1.075 51.040 52.037 0.129 0.000 0.697 82 A CB 1.130 20.151 19.000 0.035 0.000 1.281 82 A HN 1.207 nan 8.150 nan 0.000 0.402 83 W N 1.009 122.298 121.300 -0.020 0.000 3.042 83 W HA 0.794 5.454 4.660 -0.001 0.000 0.342 83 W C -0.269 176.238 176.519 -0.020 0.000 1.240 83 W CA -0.920 56.413 57.345 -0.020 0.000 1.166 83 W CB 1.000 30.448 29.460 -0.020 0.000 1.469 83 W HN 1.334 nan 8.180 nan 0.000 0.579 84 G N 0.861 109.805 108.800 0.240 0.000 2.537 84 G HA2 0.851 4.808 3.960 -0.004 0.000 0.308 84 G HA3 0.851 4.808 3.960 -0.004 0.000 0.308 84 G C -1.315 173.705 174.900 0.200 0.000 1.237 84 G CA -1.078 44.066 45.100 0.074 0.000 0.968 84 G HN 0.626 nan 8.290 nan 0.000 0.481 85 M N -0.567 119.083 119.600 0.084 0.000 2.682 85 M HA 0.647 5.125 4.480 -0.004 0.000 0.272 85 M C -1.572 174.763 176.300 0.058 0.000 1.232 85 M CA -1.101 54.283 55.300 0.141 0.000 0.849 85 M CB 2.241 34.970 32.600 0.216 0.000 1.695 85 M HN 0.366 nan 8.290 nan 0.000 0.481 86 N N 0.792 119.531 118.700 0.065 0.000 2.581 86 N HA 0.319 5.057 4.740 -0.004 0.000 0.279 86 N C -1.879 173.658 175.510 0.045 0.000 1.124 86 N CA -0.090 52.983 53.050 0.038 0.000 0.833 86 N CB 1.615 40.120 38.487 0.030 0.000 1.338 86 N HN 0.907 nan 8.380 nan 0.000 0.533 87 Q N 5.317 125.141 119.800 0.040 0.000 2.324 87 Q HA 0.328 4.665 4.340 -0.004 0.000 0.373 87 Q C 0.383 176.411 176.000 0.046 0.000 0.909 87 Q CA -0.357 55.477 55.803 0.053 0.000 1.135 87 Q CB -0.025 28.753 28.738 0.066 0.000 1.313 87 Q HN 0.768 nan 8.270 nan 0.000 0.417 88 L N -0.931 120.309 121.223 0.029 0.000 5.518 88 L HA -0.449 3.889 4.340 -0.004 0.000 0.053 88 L C 1.392 178.273 176.870 0.018 0.000 2.611 88 L CA 1.622 56.471 54.840 0.015 0.000 1.669 88 L CB -1.474 40.600 42.059 0.026 0.000 2.768 88 L HN 0.442 nan 8.230 nan 0.000 0.930 89 A N 0.061 122.911 122.820 0.050 0.000 2.167 89 A HA 0.182 4.500 4.320 -0.004 0.000 0.214 89 A C 1.958 179.595 177.584 0.090 0.000 1.151 89 A CA 1.548 53.641 52.037 0.093 0.000 0.735 89 A CB -0.892 18.233 19.000 0.209 0.000 0.802 89 A HN 0.848 nan 8.150 nan 0.000 0.467 90 G N -0.549 108.296 108.800 0.075 0.000 2.509 90 G HA2 -0.059 3.898 3.960 -0.004 0.000 0.218 90 G HA3 -0.059 3.898 3.960 -0.004 0.000 0.218 90 G C 1.617 176.540 174.900 0.038 0.000 1.124 90 G CA 1.062 46.204 45.100 0.070 0.000 0.776 90 G HN 0.470 nan 8.290 nan 0.000 0.547 91 S N 0.883 116.596 115.700 0.021 0.000 2.359 91 S HA -0.133 4.335 4.470 -0.004 0.000 0.223 91 S C 2.517 177.095 174.600 -0.038 0.000 1.039 91 S CA 1.395 59.589 58.200 -0.010 0.000 1.042 91 S CB -0.706 62.483 63.200 -0.019 0.000 0.915 91 S HN 0.507 nan 8.310 nan 0.000 0.439 92 G N 0.880 109.662 108.800 -0.029 0.000 2.422 92 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.218 92 G HA3 -0.096 3.862 3.960 -0.004 0.000 0.218 92 G C 1.368 176.241 174.900 -0.045 0.000 1.140 92 G CA 0.571 45.645 45.100 -0.044 0.000 0.775 92 G HN 0.370 nan 8.290 nan 0.000 0.545 93 L N 0.310 121.522 121.223 -0.019 0.000 2.095 93 L HA 0.261 4.599 4.340 -0.004 0.000 0.204 93 L C 2.687 179.516 176.870 -0.069 0.000 1.080 93 L CA 1.418 56.246 54.840 -0.020 0.000 0.759 93 L CB -0.459 41.618 42.059 0.030 0.000 0.914 93 L HN 0.160 nan 8.230 nan 0.000 0.439 94 R N 0.227 120.688 120.500 -0.066 0.000 2.105 94 R HA -0.083 4.255 4.340 -0.004 0.000 0.239 94 R C 2.114 178.290 176.300 -0.207 0.000 1.135 94 R CA 1.644 57.661 56.100 -0.138 0.000 0.967 94 R CB -0.867 29.399 30.300 -0.058 0.000 0.861 94 R HN 0.433 nan 8.270 nan 0.000 0.442 95 A N -0.304 122.415 122.820 -0.168 0.000 1.940 95 A HA -0.110 4.208 4.320 -0.004 0.000 0.219 95 A C 2.305 179.754 177.584 -0.225 0.000 1.176 95 A CA 1.781 53.683 52.037 -0.226 0.000 0.631 95 A CB -0.685 18.173 19.000 -0.236 0.000 0.814 95 A HN 0.189 nan 8.150 nan 0.000 0.446 96 V N -0.191 119.613 119.914 -0.184 0.000 2.343 96 V HA -0.259 3.859 4.120 -0.004 0.000 0.247 96 V C 3.048 179.013 176.094 -0.215 0.000 1.051 96 V CA 1.953 64.155 62.300 -0.164 0.000 1.036 96 V CB -1.277 30.482 31.823 -0.107 0.000 0.654 96 V HN 0.620 nan 8.190 nan 0.000 0.451 97 A N -0.275 122.345 122.820 -0.334 0.000 1.933 97 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 97 A C 2.214 179.512 177.584 -0.477 0.000 1.175 97 A CA 1.767 53.453 52.037 -0.584 0.000 0.628 97 A CB -0.534 17.720 19.000 -1.244 0.000 0.814 97 A HN 0.512 nan 8.150 nan 0.000 0.444 98 L N -0.750 120.260 121.223 -0.354 0.000 2.083 98 L HA -0.103 4.235 4.340 -0.004 0.000 0.209 98 L C 2.822 179.650 176.870 -0.071 0.000 1.083 98 L CA 1.021 55.768 54.840 -0.155 0.000 0.752 98 L CB -0.721 41.316 42.059 -0.038 0.000 0.899 98 L HN 0.482 nan 8.230 nan 0.000 0.433 99 G N -0.430 108.298 108.800 -0.120 0.000 2.421 99 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.216 99 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.216 99 G C 1.598 176.465 174.900 -0.055 0.000 1.171 99 G CA 0.708 45.760 45.100 -0.079 0.000 0.775 99 G HN 0.176 nan 8.290 nan 0.000 0.543 100 M N 0.598 120.147 119.600 -0.084 0.000 2.089 100 M HA -0.201 4.277 4.480 -0.004 0.000 0.257 100 M C 2.483 178.770 176.300 -0.023 0.000 1.071 100 M CA 1.997 57.264 55.300 -0.054 0.000 1.096 100 M CB -0.716 31.839 32.600 -0.075 0.000 1.330 100 M HN 0.370 nan 8.290 nan 0.000 0.403 101 Q N -0.520 119.260 119.800 -0.032 0.000 2.224 101 Q HA -0.177 4.161 4.340 -0.004 0.000 0.203 101 Q C 1.994 178.012 176.000 0.030 0.000 0.970 101 Q CA 1.192 57.002 55.803 0.013 0.000 0.865 101 Q CB -0.093 28.656 28.738 0.018 0.000 0.922 101 Q HN 0.600 nan 8.270 nan 0.000 0.445 102 Q N 0.447 120.268 119.800 0.035 0.000 2.084 102 Q HA -0.137 4.201 4.340 -0.004 0.000 0.202 102 Q C 2.063 178.081 176.000 0.031 0.000 0.978 102 Q CA 1.297 57.128 55.803 0.047 0.000 0.844 102 Q CB -0.239 28.540 28.738 0.070 0.000 0.898 102 Q HN 0.480 nan 8.270 nan 0.000 0.426 103 I N 0.645 121.227 120.570 0.021 0.000 2.286 103 I HA -0.159 4.009 4.170 -0.004 0.000 0.245 103 I C 2.344 178.473 176.117 0.019 0.000 1.104 103 I CA 0.892 62.202 61.300 0.017 0.000 1.397 103 I CB -0.433 37.572 38.000 0.009 0.000 1.072 103 I HN 0.045 nan 8.210 nan 0.000 0.417 104 A N 0.656 123.489 122.820 0.022 0.000 1.972 104 A HA -0.198 4.120 4.320 -0.004 0.000 0.219 104 A C 2.288 179.888 177.584 0.028 0.000 1.169 104 A CA 2.223 54.277 52.037 0.028 0.000 0.635 104 A CB -1.080 17.943 19.000 0.039 0.000 0.810 104 A HN 0.522 nan 8.150 nan 0.000 0.446 105 T N -4.577 109.994 114.554 0.029 0.000 3.107 105 T HA 0.407 4.755 4.350 -0.004 0.000 0.249 105 T C 1.305 176.017 174.700 0.020 0.000 1.096 105 T CA 1.007 63.122 62.100 0.025 0.000 1.012 105 T CB -0.021 68.864 68.868 0.027 0.000 0.977 105 T HN 1.671 nan 8.240 nan 0.000 0.527 106 G N 1.586 110.398 108.800 0.020 0.000 2.148 106 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.254 106 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.254 106 G C 0.507 175.417 174.900 0.017 0.000 0.981 106 G CA 0.319 45.429 45.100 0.016 0.000 0.670 106 G HN 0.550 nan 8.290 nan 0.000 0.528 107 D N 0.181 120.593 120.400 0.020 0.000 2.323 107 D HA 0.405 5.043 4.640 -0.004 0.000 0.209 107 D C 1.379 177.695 176.300 0.027 0.000 0.973 107 D CA 1.428 55.441 54.000 0.022 0.000 0.874 107 D CB 0.408 41.222 40.800 0.024 0.000 0.930 107 D HN 0.941 nan 8.370 nan 0.000 0.521 108 A N -0.756 122.080 122.820 0.027 0.000 2.594 108 A HA 0.540 4.858 4.320 -0.004 0.000 0.291 108 A C 0.431 178.027 177.584 0.019 0.000 1.105 108 A CA -0.431 51.622 52.037 0.027 0.000 0.694 108 A CB 1.746 20.768 19.000 0.038 0.000 1.291 108 A HN -0.128 nan 8.150 nan 0.000 0.410 109 S N -0.414 115.295 115.700 0.015 0.000 2.499 109 S HA 0.387 4.855 4.470 -0.004 0.000 0.225 109 S C 0.229 174.833 174.600 0.007 0.000 1.050 109 S CA 0.531 58.737 58.200 0.011 0.000 0.928 109 S CB 0.039 63.244 63.200 0.010 0.000 0.803 109 S HN 0.527 nan 8.310 nan 0.000 0.506 110 I N 2.579 123.153 120.570 0.007 0.000 2.529 110 I HA 0.391 4.559 4.170 -0.004 0.000 0.284 110 I C -1.544 174.572 176.117 -0.002 0.000 1.088 110 I CA -0.266 61.035 61.300 0.002 0.000 1.062 110 I CB 1.855 39.856 38.000 0.003 0.000 1.218 110 I HN 0.046 nan 8.210 nan 0.000 0.442 111 I N 6.456 127.019 120.570 -0.012 0.000 2.509 111 I HA 0.447 4.615 4.170 -0.004 0.000 0.293 111 I C -0.177 175.915 176.117 -0.042 0.000 1.020 111 I CA -0.858 60.426 61.300 -0.026 0.000 1.088 111 I CB 2.467 40.449 38.000 -0.031 0.000 1.267 111 I HN 0.104 nan 8.210 nan 0.000 0.430 112 V N 5.024 124.905 119.914 -0.056 0.000 2.398 112 V HA 0.794 4.911 4.120 -0.004 0.000 0.286 112 V C 0.194 176.224 176.094 -0.107 0.000 1.026 112 V CA -0.423 61.840 62.300 -0.063 0.000 0.868 112 V CB 1.546 33.341 31.823 -0.047 0.000 0.982 112 V HN 0.903 nan 8.190 nan 0.000 0.443 113 A N 3.466 126.221 122.820 -0.108 0.000 2.449 113 A HA 1.043 5.361 4.320 -0.004 0.000 0.302 113 A C 0.066 177.579 177.584 -0.119 0.000 1.048 113 A CA 0.145 52.091 52.037 -0.151 0.000 0.708 113 A CB 2.118 21.021 19.000 -0.161 0.000 1.274 113 A HN 1.426 nan 8.150 nan 0.000 0.410 114 G N -0.406 108.312 108.800 -0.137 0.000 2.512 114 G HA2 0.664 4.622 3.960 -0.004 0.000 0.181 114 G HA3 0.664 4.622 3.960 -0.004 0.000 0.181 114 G C -0.207 174.631 174.900 -0.104 0.000 1.173 114 G CA 0.493 45.534 45.100 -0.097 0.000 0.988 114 G HN 1.974 nan 8.290 nan 0.000 0.485 115 G N -0.797 107.957 108.800 -0.077 0.000 2.708 115 G HA2 0.803 4.761 3.960 -0.004 0.000 0.289 115 G HA3 0.803 4.761 3.960 -0.004 0.000 0.289 115 G C -0.744 174.115 174.900 -0.069 0.000 1.416 115 G CA 0.043 45.097 45.100 -0.076 0.000 0.829 115 G HN 1.604 nan 8.290 nan 0.000 0.480 116 M N -0.678 118.880 119.600 -0.069 0.000 2.465 116 M HA 0.900 5.378 4.480 -0.004 0.000 0.284 116 M C -1.852 174.406 176.300 -0.070 0.000 1.212 116 M CA -0.892 54.362 55.300 -0.077 0.000 0.910 116 M CB 2.790 35.342 32.600 -0.079 0.000 1.725 116 M HN 0.482 nan 8.290 nan 0.000 0.477 117 E N 0.878 121.030 120.200 -0.080 0.000 2.347 117 E HA 0.509 4.857 4.350 -0.004 0.000 0.285 117 E C -2.016 174.549 176.600 -0.059 0.000 0.925 117 E CA -0.177 56.184 56.400 -0.066 0.000 0.779 117 E CB 2.517 32.173 29.700 -0.073 0.000 1.233 117 E HN 0.725 nan 8.360 nan 0.000 0.414 118 S N 4.998 120.675 115.700 -0.038 0.000 2.622 118 S HA 0.310 4.777 4.470 -0.004 0.000 0.283 118 S C 0.569 175.190 174.600 0.034 0.000 1.197 118 S CA -0.388 57.808 58.200 -0.007 0.000 1.146 118 S CB 0.193 63.374 63.200 -0.031 0.000 1.007 118 S HN 0.708 nan 8.310 nan 0.000 0.478 119 M N 2.175 121.817 119.600 0.069 0.000 2.254 119 M HA -0.022 4.456 4.480 -0.004 0.000 0.265 119 M C 2.212 178.682 176.300 0.285 0.000 1.066 119 M CA 1.010 56.388 55.300 0.131 0.000 1.123 119 M CB -0.331 32.313 32.600 0.075 0.000 1.388 119 M HN 0.545 nan 8.290 nan 0.000 0.425 120 S N 0.494 116.334 115.700 0.233 0.000 2.356 120 S HA -0.044 4.423 4.470 -0.004 0.000 0.223 120 S C 1.771 176.388 174.600 0.028 0.000 1.032 120 S CA 1.164 59.392 58.200 0.047 0.000 1.005 120 S CB -0.136 63.023 63.200 -0.069 0.000 0.867 120 S HN 0.427 nan 8.310 nan 0.000 0.449 121 M N 1.104 120.727 119.600 0.038 0.000 2.659 121 M HA 0.232 4.710 4.480 -0.004 0.000 0.243 121 M C 0.750 177.081 176.300 0.052 0.000 1.111 121 M CA -0.042 55.277 55.300 0.031 0.000 1.070 121 M CB -1.483 31.125 32.600 0.013 0.000 1.525 121 M HN 0.155 nan 8.290 nan 0.000 0.517 122 A N 3.438 126.301 122.820 0.072 0.000 2.492 122 A HA 0.373 4.691 4.320 -0.004 0.000 0.254 122 A C -1.944 175.685 177.584 0.075 0.000 1.091 122 A CA -0.866 51.208 52.037 0.061 0.000 0.768 122 A CB -0.611 18.419 19.000 0.050 0.000 1.028 122 A HN 0.153 nan 8.150 nan 0.000 0.498 123 P HA 0.341 nan 4.420 nan 0.000 0.278 123 P C -0.768 176.591 177.300 0.099 0.000 1.266 123 P CA -0.270 62.900 63.100 0.117 0.000 0.807 123 P CB 0.608 32.363 31.700 0.091 0.000 1.094 124 H N -1.084 118.019 119.070 0.055 0.000 2.481 124 H HA 0.468 5.022 4.556 -0.003 0.000 0.339 124 H C 0.287 175.655 175.328 0.067 0.000 1.131 124 H CA 0.051 56.136 56.048 0.062 0.000 1.301 124 H CB 0.464 30.260 29.762 0.057 0.000 1.476 124 H HN 0.631 nan 8.280 nan 0.000 0.529 125 C N 0.807 120.208 119.300 0.168 0.000 3.171 125 C HA 0.989 5.446 4.460 -0.004 0.000 0.308 125 C C -0.878 174.208 174.990 0.160 0.000 1.334 125 C CA -0.642 58.458 59.018 0.137 0.000 1.473 125 C CB 0.743 28.535 27.740 0.087 0.000 1.866 125 C HN 1.017 nan 8.230 nan 0.000 0.465 126 A N 0.689 123.597 122.820 0.147 0.000 2.547 126 A HA 0.624 4.942 4.320 -0.004 0.000 0.297 126 A C -0.983 176.636 177.584 0.059 0.000 1.056 126 A CA -0.242 51.880 52.037 0.142 0.000 0.688 126 A CB 0.654 19.793 19.000 0.231 0.000 1.282 126 A HN 1.344 nan 8.150 nan 0.000 0.400 127 H N 3.208 122.266 119.070 -0.021 0.000 3.082 127 H HA 0.296 4.850 4.556 -0.002 0.000 0.275 127 H C -0.474 174.776 175.328 -0.130 0.000 1.032 127 H CA 0.682 56.697 56.048 -0.056 0.000 1.477 127 H CB 0.409 30.145 29.762 -0.042 0.000 1.520 127 H HN 0.555 nan 8.280 nan 0.000 0.521 128 L N 4.891 125.775 121.223 -0.565 0.000 2.966 128 L HA 0.185 4.522 4.340 -0.004 0.000 0.262 128 L C 2.320 178.929 176.870 -0.435 0.000 1.165 128 L CA -0.151 54.405 54.840 -0.474 0.000 0.978 128 L CB 0.269 42.135 42.059 -0.321 0.000 1.337 128 L HN 0.505 nan 8.230 nan 0.000 0.563 129 R N 0.799 120.950 120.500 -0.582 0.000 2.081 129 R HA -0.082 4.256 4.340 -0.004 0.000 0.235 129 R C 2.323 178.503 176.300 -0.201 0.000 1.131 129 R CA 1.542 57.453 56.100 -0.314 0.000 0.960 129 R CB -0.442 29.725 30.300 -0.222 0.000 0.856 129 R HN 0.398 nan 8.270 nan 0.000 0.436 130 G N 0.357 109.039 108.800 -0.197 0.000 2.469 130 G HA2 -0.072 3.886 3.960 -0.004 0.000 0.219 130 G HA3 -0.072 3.886 3.960 -0.004 0.000 0.219 130 G C 0.530 175.376 174.900 -0.090 0.000 1.150 130 G CA 0.843 45.899 45.100 -0.073 0.000 0.763 130 G HN 0.633 nan 8.290 nan 0.000 0.561 131 G N -1.736 106.979 108.800 -0.142 0.000 3.322 131 G HA2 0.089 4.046 3.960 -0.004 0.000 0.686 131 G HA3 0.089 4.046 3.960 -0.004 0.000 0.686 131 G C -0.613 174.225 174.900 -0.103 0.000 1.015 131 G CA -0.414 44.615 45.100 -0.118 0.000 0.826 131 G HN 0.839 nan 8.290 nan 0.000 0.538 132 V N 4.686 124.525 119.914 -0.126 0.000 2.368 132 V HA 0.203 4.320 4.120 -0.004 0.000 0.266 132 V C 1.726 177.812 176.094 -0.014 0.000 1.045 132 V CA 0.060 62.312 62.300 -0.081 0.000 0.899 132 V CB 1.249 32.994 31.823 -0.130 0.000 1.006 132 V HN 0.838 nan 8.190 nan 0.000 0.470 133 K N 4.006 124.406 120.400 0.000 0.000 2.097 133 K HA 0.029 4.347 4.320 -0.004 0.000 0.206 133 K C 0.475 177.091 176.600 0.028 0.000 1.049 133 K CA 1.285 57.579 56.287 0.011 0.000 0.933 133 K CB 0.214 32.719 32.500 0.010 0.000 0.717 133 K HN 0.600 nan 8.250 nan 0.000 0.442 134 M N -1.615 118.012 119.600 0.045 0.000 2.484 134 M HA 0.273 4.751 4.480 -0.004 0.000 0.292 134 M C -1.251 175.091 176.300 0.070 0.000 1.123 134 M CA 0.213 55.544 55.300 0.052 0.000 0.910 134 M CB 2.032 34.654 32.600 0.036 0.000 1.782 134 M HN 0.337 nan 8.290 nan 0.000 0.512 135 G N 2.894 111.736 108.800 0.070 0.000 2.725 135 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.220 135 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.220 135 G C -1.535 173.427 174.900 0.103 0.000 1.357 135 G CA -0.180 44.961 45.100 0.068 0.000 0.866 135 G HN 0.840 nan 8.290 nan 0.000 0.548 136 D N -0.040 120.404 120.400 0.073 0.000 2.253 136 D HA 0.685 5.322 4.640 -0.004 0.000 0.249 136 D C 0.385 176.755 176.300 0.116 0.000 1.049 136 D CA 0.449 54.467 54.000 0.030 0.000 0.929 136 D CB 0.997 41.780 40.800 -0.029 0.000 1.176 136 D HN 0.697 nan 8.370 nan 0.000 0.437 137 F N -1.993 117.970 119.950 0.021 0.000 2.675 137 F HA 0.616 5.141 4.527 -0.004 0.000 0.324 137 F C -0.903 174.918 175.800 0.035 0.000 1.106 137 F CA -1.373 56.643 58.000 0.028 0.000 0.970 137 F CB 1.236 40.252 39.000 0.026 0.000 1.385 137 F HN -0.098 nan 8.300 nan 0.000 0.489 138 K N 2.338 122.902 120.400 0.274 0.000 2.240 138 K HA 0.406 4.723 4.320 -0.004 0.000 0.271 138 K C -0.838 175.903 176.600 0.235 0.000 1.018 138 K CA -0.786 55.586 56.287 0.142 0.000 0.874 138 K CB 1.362 33.944 32.500 0.136 0.000 1.098 138 K HN 0.505 nan 8.250 nan 0.000 0.458 139 M N 4.380 124.051 119.600 0.118 0.000 2.143 139 M HA 0.223 4.700 4.480 -0.004 0.000 0.348 139 M C -0.198 176.230 176.300 0.214 0.000 1.375 139 M CA -0.389 55.029 55.300 0.195 0.000 1.124 139 M CB 0.251 32.932 32.600 0.135 0.000 1.669 139 M HN 0.368 nan 8.290 nan 0.000 0.469 140 I N 2.940 123.615 120.570 0.174 0.000 2.342 140 I HA 0.102 4.269 4.170 -0.004 0.000 0.291 140 I C 0.482 176.567 176.117 -0.054 0.000 1.010 140 I CA -0.538 60.813 61.300 0.084 0.000 1.308 140 I CB 0.771 38.810 38.000 0.064 0.000 1.400 140 I HN 0.491 nan 8.210 nan 0.000 0.488 141 D N 5.192 125.466 120.400 -0.209 0.000 2.349 141 D HA -0.023 4.615 4.640 -0.004 0.000 0.266 141 D C 1.492 177.672 176.300 -0.199 0.000 1.293 141 D CA 0.145 53.857 54.000 -0.479 0.000 0.926 141 D CB 0.937 41.530 40.800 -0.345 0.000 1.090 141 D HN 0.693 nan 8.370 nan 0.000 0.502 142 T N 1.284 115.740 114.554 -0.162 0.000 2.833 142 T HA -0.232 4.116 4.350 -0.004 0.000 0.269 142 T C 2.041 176.706 174.700 -0.058 0.000 1.054 142 T CA 0.785 62.842 62.100 -0.071 0.000 1.135 142 T CB -0.185 68.662 68.868 -0.034 0.000 0.869 142 T HN 0.481 nan 8.240 nan 0.000 0.466 143 M N 0.587 120.152 119.600 -0.059 0.000 2.065 143 M HA -0.071 4.407 4.480 -0.004 0.000 0.259 143 M C 2.037 178.310 176.300 -0.046 0.000 1.069 143 M CA 1.899 57.174 55.300 -0.042 0.000 1.110 143 M CB -0.288 32.303 32.600 -0.015 0.000 1.328 143 M HN 0.199 nan 8.290 nan 0.000 0.405 144 I N 0.215 120.767 120.570 -0.031 0.000 2.163 144 I HA -0.256 3.912 4.170 -0.004 0.000 0.240 144 I C 2.411 178.517 176.117 -0.019 0.000 1.081 144 I CA 1.437 62.741 61.300 0.007 0.000 1.353 144 I CB -1.204 36.830 38.000 0.057 0.000 1.054 144 I HN 0.338 nan 8.210 nan 0.000 0.407 145 K N 1.413 121.796 120.400 -0.027 0.000 2.025 145 K HA -0.170 4.147 4.320 -0.004 0.000 0.207 145 K C 1.465 178.033 176.600 -0.053 0.000 1.049 145 K CA 1.760 58.027 56.287 -0.033 0.000 0.933 145 K CB -0.111 32.373 32.500 -0.026 0.000 0.714 145 K HN 0.202 nan 8.250 nan 0.000 0.438 146 D N -1.681 118.688 120.400 -0.051 0.000 2.366 146 D HA 0.109 4.747 4.640 -0.004 0.000 0.205 146 D C 1.453 177.717 176.300 -0.059 0.000 1.022 146 D CA 0.902 54.870 54.000 -0.054 0.000 0.868 146 D CB 0.587 41.363 40.800 -0.039 0.000 0.953 146 D HN 0.413 nan 8.370 nan 0.000 0.514 147 G N -0.129 108.632 108.800 -0.067 0.000 2.641 147 G HA2 0.109 4.066 3.960 -0.004 0.000 0.207 147 G HA3 0.109 4.066 3.960 -0.004 0.000 0.207 147 G C 1.267 176.105 174.900 -0.104 0.000 1.137 147 G CA -0.030 45.022 45.100 -0.081 0.000 0.824 147 G HN 0.193 nan 8.290 nan 0.000 0.547 148 L N 0.617 121.760 121.223 -0.133 0.000 3.086 148 L HA 0.303 4.640 4.340 -0.004 0.000 0.274 148 L C 0.025 176.701 176.870 -0.322 0.000 1.184 148 L CA 0.078 54.756 54.840 -0.271 0.000 1.002 148 L CB 1.289 43.160 42.059 -0.314 0.000 1.383 148 L HN -0.051 nan 8.230 nan 0.000 0.582 149 T N -0.145 114.322 114.554 -0.145 0.000 2.824 149 T HA 0.198 4.546 4.350 -0.004 0.000 0.280 149 T C -0.672 173.979 174.700 -0.081 0.000 0.995 149 T CA -0.314 61.741 62.100 -0.076 0.000 1.009 149 T CB 2.228 71.080 68.868 -0.026 0.000 0.955 149 T HN -0.029 nan 8.240 nan 0.000 0.452 150 D N 1.632 122.003 120.400 -0.048 0.000 2.390 150 D HA 0.403 5.040 4.640 -0.004 0.000 0.249 150 D C 1.060 177.218 176.300 -0.237 0.000 1.144 150 D CA -0.294 53.657 54.000 -0.082 0.000 0.880 150 D CB 0.847 41.658 40.800 0.018 0.000 1.182 150 D HN 0.517 nan 8.370 nan 0.000 0.451 151 A N 3.163 125.704 122.820 -0.465 0.000 2.066 151 A HA -0.046 4.271 4.320 -0.004 0.000 0.218 151 A C 1.331 178.450 177.584 -0.775 0.000 1.157 151 A CA 0.798 52.428 52.037 -0.678 0.000 0.670 151 A CB -0.475 17.998 19.000 -0.878 0.000 0.804 151 A HN 0.646 nan 8.150 nan 0.000 0.453 152 F N -3.398 116.422 119.950 -0.216 0.000 2.582 152 F HA 0.202 4.726 4.527 -0.006 0.000 0.290 152 F C 1.466 176.844 175.800 -0.704 0.000 1.115 152 F CA 0.414 58.150 58.000 -0.440 0.000 1.445 152 F CB -0.125 38.569 39.000 -0.509 0.000 1.126 152 F HN 0.216 nan 8.300 nan 0.000 0.574 153 Y N -0.730 119.450 120.300 -0.201 0.000 2.453 153 Y HA 0.433 4.982 4.550 -0.003 0.000 0.247 153 Y C 1.920 177.543 175.900 -0.461 0.000 1.124 153 Y CA -0.090 57.751 58.100 -0.432 0.000 1.243 153 Y CB 0.474 38.389 38.460 -0.908 0.000 1.213 153 Y HN 0.081 nan 8.280 nan 0.000 0.523 154 G N 0.205 108.869 108.800 -0.226 0.000 2.184 154 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.264 154 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.264 154 G C -0.133 174.782 174.900 0.024 0.000 0.975 154 G CA 0.604 45.648 45.100 -0.094 0.000 0.642 154 G HN 0.412 nan 8.290 nan 0.000 0.536 155 Y N -0.585 119.780 120.300 0.108 0.000 2.496 155 Y HA 0.807 5.356 4.550 -0.002 0.000 0.331 155 Y C 0.563 176.516 175.900 0.089 0.000 1.140 155 Y CA -2.696 55.468 58.100 0.105 0.000 1.166 155 Y CB 0.452 38.967 38.460 0.091 0.000 1.249 155 Y HN 0.276 nan 8.280 nan 0.000 0.479 156 H N 2.763 121.990 119.070 0.261 0.000 2.913 156 H HA 0.024 4.578 4.556 -0.003 0.000 0.365 156 H C 1.036 176.363 175.328 -0.002 0.000 1.155 156 H CA 0.419 56.536 56.048 0.115 0.000 1.417 156 H CB 1.002 30.844 29.762 0.133 0.000 1.386 156 H HN 0.836 nan 8.280 nan 0.000 0.614 157 M N 2.773 122.244 119.600 -0.214 0.000 2.202 157 M HA -0.114 4.364 4.480 -0.004 0.000 0.262 157 M C 2.373 178.440 176.300 -0.389 0.000 1.063 157 M CA 1.427 56.676 55.300 -0.085 0.000 1.097 157 M CB -1.456 31.199 32.600 0.092 0.000 1.382 157 M HN 0.797 nan 8.290 nan 0.000 0.413 158 G N -0.602 107.848 108.800 -0.584 0.000 2.462 158 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.220 158 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.220 158 G C 1.560 175.778 174.900 -1.137 0.000 1.121 158 G CA 1.455 45.540 45.100 -1.692 0.000 0.758 158 G HN 0.406 nan 8.290 nan 0.000 0.559 159 T N 0.764 114.884 114.554 -0.724 0.000 2.857 159 T HA -0.120 4.228 4.350 -0.004 0.000 0.266 159 T C 2.822 177.177 174.700 -0.574 0.000 1.048 159 T CA 1.972 63.714 62.100 -0.596 0.000 1.139 159 T CB -0.424 67.999 68.868 -0.740 0.000 0.874 159 T HN 0.590 nan 8.240 nan 0.000 0.455 160 T N 0.627 114.931 114.554 -0.416 0.000 2.915 160 T HA 0.084 4.432 4.350 -0.004 0.000 0.269 160 T C 2.176 176.690 174.700 -0.310 0.000 1.071 160 T CA 1.060 63.013 62.100 -0.246 0.000 1.132 160 T CB -0.398 68.431 68.868 -0.064 0.000 0.878 160 T HN 0.289 nan 8.240 nan 0.000 0.479 161 A N 1.737 124.223 122.820 -0.556 0.000 1.930 161 A HA -0.027 4.291 4.320 -0.004 0.000 0.217 161 A C 2.449 179.847 177.584 -0.310 0.000 1.175 161 A CA 1.226 52.941 52.037 -0.537 0.000 0.627 161 A CB -0.473 17.868 19.000 -1.098 0.000 0.815 161 A HN 0.472 nan 8.150 nan 0.000 0.443 162 E N 0.558 120.572 120.200 -0.310 0.000 2.153 162 E HA -0.149 4.198 4.350 -0.004 0.000 0.194 162 E C 1.511 178.027 176.600 -0.139 0.000 0.988 162 E CA 0.919 57.211 56.400 -0.180 0.000 0.811 162 E CB -0.368 29.228 29.700 -0.174 0.000 0.746 162 E HN 0.560 nan 8.360 nan 0.000 0.466 163 N N 0.405 119.002 118.700 -0.172 0.000 2.188 163 N HA -0.102 4.636 4.740 -0.004 0.000 0.184 163 N C 1.974 177.471 175.510 -0.022 0.000 1.018 163 N CA 0.689 53.674 53.050 -0.108 0.000 0.858 163 N CB -0.207 38.207 38.487 -0.122 0.000 0.989 163 N HN 0.019 nan 8.380 nan 0.000 0.426 164 V N 1.262 121.166 119.914 -0.017 0.000 2.453 164 V HA -0.065 4.053 4.120 -0.004 0.000 0.247 164 V C 2.374 178.543 176.094 0.124 0.000 1.048 164 V CA 1.476 63.831 62.300 0.092 0.000 1.049 164 V CB -0.865 30.954 31.823 -0.008 0.000 0.672 164 V HN 0.243 nan 8.190 nan 0.000 0.457 165 A N -0.076 122.758 122.820 0.023 0.000 1.902 165 A HA -0.224 4.093 4.320 -0.004 0.000 0.217 165 A C 2.320 179.937 177.584 0.054 0.000 1.181 165 A CA 1.884 53.941 52.037 0.033 0.000 0.623 165 A CB -0.379 18.616 19.000 -0.008 0.000 0.818 165 A HN 0.516 nan 8.150 nan 0.000 0.443 166 K N -0.872 119.542 120.400 0.024 0.000 2.025 166 K HA -0.145 4.173 4.320 -0.004 0.000 0.207 166 K C 2.377 178.985 176.600 0.014 0.000 1.049 166 K CA 1.579 57.871 56.287 0.009 0.000 0.933 166 K CB -0.203 32.285 32.500 -0.020 0.000 0.714 166 K HN 0.575 nan 8.250 nan 0.000 0.438 167 Q N -0.778 119.044 119.800 0.035 0.000 2.119 167 Q HA -0.152 4.186 4.340 -0.004 0.000 0.201 167 Q C 1.282 177.207 176.000 -0.124 0.000 0.972 167 Q CA 1.370 57.149 55.803 -0.039 0.000 0.847 167 Q CB 0.064 28.793 28.738 -0.015 0.000 0.903 167 Q HN 0.386 nan 8.270 nan 0.000 0.433 168 W N 0.277 121.552 121.300 -0.042 0.000 3.290 168 W HA 0.172 4.829 4.660 -0.005 0.000 0.287 168 W C -0.056 176.444 176.519 -0.031 0.000 1.288 168 W CA -0.076 57.246 57.345 -0.037 0.000 1.725 168 W CB 0.423 29.858 29.460 -0.042 0.000 1.103 168 W HN 0.104 nan 8.180 nan 0.000 0.670 169 Q N 0.128 119.995 119.800 0.113 0.000 2.470 169 Q HA -0.201 4.137 4.340 -0.004 0.000 0.294 169 Q C -0.662 175.383 176.000 0.075 0.000 1.356 169 Q CA 0.307 56.147 55.803 0.061 0.000 0.805 169 Q CB -1.960 26.793 28.738 0.024 0.000 1.157 169 Q HN 0.274 nan 8.270 nan 0.000 0.431 170 L N 1.471 122.744 121.223 0.083 0.000 2.255 170 L HA 0.293 4.630 4.340 -0.004 0.000 0.289 170 L C 0.993 177.889 176.870 0.043 0.000 1.046 170 L CA -0.347 54.531 54.840 0.064 0.000 0.816 170 L CB 1.129 43.218 42.059 0.050 0.000 1.197 170 L HN 0.231 nan 8.230 nan 0.000 0.427 171 S N 2.130 117.855 115.700 0.042 0.000 2.576 171 S HA 0.062 4.530 4.470 -0.004 0.000 0.272 171 S C 1.166 175.791 174.600 0.040 0.000 1.352 171 S CA -0.521 57.701 58.200 0.037 0.000 1.021 171 S CB 1.275 64.497 63.200 0.036 0.000 0.887 171 S HN 0.700 nan 8.310 nan 0.000 0.542 172 R N 1.392 121.914 120.500 0.038 0.000 2.096 172 R HA -0.142 4.196 4.340 -0.004 0.000 0.240 172 R C 1.215 177.546 176.300 0.052 0.000 1.139 172 R CA 2.491 58.617 56.100 0.044 0.000 0.952 172 R CB -1.279 29.043 30.300 0.037 0.000 0.854 172 R HN 0.817 nan 8.270 nan 0.000 0.436 173 D N -0.153 120.275 120.400 0.046 0.000 2.219 173 D HA -0.137 4.501 4.640 -0.004 0.000 0.205 173 D C 1.654 177.992 176.300 0.063 0.000 0.970 173 D CA 1.326 55.356 54.000 0.050 0.000 0.851 173 D CB -0.178 40.646 40.800 0.041 0.000 0.943 173 D HN 0.563 nan 8.370 nan 0.000 0.488 174 E N 0.530 120.768 120.200 0.063 0.000 2.046 174 E HA -0.184 4.164 4.350 -0.004 0.000 0.190 174 E C 1.872 178.535 176.600 0.105 0.000 0.982 174 E CA 0.765 57.212 56.400 0.078 0.000 0.800 174 E CB 0.095 29.832 29.700 0.062 0.000 0.756 174 E HN 0.245 nan 8.360 nan 0.000 0.449 175 Q N 0.289 120.139 119.800 0.083 0.000 2.112 175 Q HA -0.204 4.134 4.340 -0.004 0.000 0.206 175 Q C 1.841 177.938 176.000 0.163 0.000 0.987 175 Q CA 1.681 57.548 55.803 0.107 0.000 0.858 175 Q CB -0.039 28.747 28.738 0.081 0.000 0.905 175 Q HN 0.333 nan 8.270 nan 0.000 0.420 176 D N 0.199 120.671 120.400 0.120 0.000 2.117 176 D HA -0.115 4.523 4.640 -0.004 0.000 0.197 176 D C 1.782 178.146 176.300 0.107 0.000 0.987 176 D CA 1.347 55.410 54.000 0.105 0.000 0.829 176 D CB -0.230 40.613 40.800 0.071 0.000 0.961 176 D HN 0.272 nan 8.370 nan 0.000 0.460 177 A N 0.307 123.194 122.820 0.110 0.000 1.902 177 A HA -0.160 4.157 4.320 -0.004 0.000 0.217 177 A C 2.131 179.784 177.584 0.115 0.000 1.181 177 A CA 0.946 53.039 52.037 0.093 0.000 0.623 177 A CB -1.025 18.028 19.000 0.088 0.000 0.818 177 A HN 0.242 nan 8.150 nan 0.000 0.443 178 F N 0.963 120.930 119.950 0.029 0.000 2.095 178 F HA -0.137 4.387 4.527 -0.004 0.000 0.298 178 F C 2.567 178.382 175.800 0.026 0.000 1.104 178 F CA 1.448 59.465 58.000 0.029 0.000 1.232 178 F CB -0.384 38.637 39.000 0.035 0.000 0.987 178 F HN 0.261 nan 8.300 nan 0.000 0.475 179 A N -0.187 122.761 122.820 0.213 0.000 1.883 179 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 179 A C 2.292 179.870 177.584 -0.010 0.000 1.186 179 A CA 2.134 54.236 52.037 0.108 0.000 0.624 179 A CB -1.432 17.652 19.000 0.140 0.000 0.822 179 A HN 0.274 nan 8.150 nan 0.000 0.444 180 V N -0.116 119.798 119.914 0.000 0.000 2.332 180 V HA -0.274 3.844 4.120 -0.004 0.000 0.248 180 V C 3.045 179.094 176.094 -0.074 0.000 1.055 180 V CA 2.044 64.327 62.300 -0.028 0.000 1.038 180 V CB -1.274 30.544 31.823 -0.008 0.000 0.651 180 V HN 0.633 nan 8.190 nan 0.000 0.450 181 A N -0.823 121.930 122.820 -0.112 0.000 1.933 181 A HA -0.226 4.092 4.320 -0.004 0.000 0.218 181 A C 2.549 180.011 177.584 -0.205 0.000 1.175 181 A CA 2.103 54.046 52.037 -0.156 0.000 0.628 181 A CB -0.745 18.148 19.000 -0.177 0.000 0.814 181 A HN 0.482 nan 8.150 nan 0.000 0.444 182 S N -0.834 114.693 115.700 -0.289 0.000 2.359 182 S HA -0.219 4.249 4.470 -0.004 0.000 0.224 182 S C 2.198 176.732 174.600 -0.110 0.000 1.035 182 S CA 1.670 59.731 58.200 -0.231 0.000 1.018 182 S CB -0.387 62.667 63.200 -0.243 0.000 0.876 182 S HN 0.606 nan 8.310 nan 0.000 0.448 183 Q N 0.946 120.693 119.800 -0.088 0.000 2.096 183 Q HA -0.077 4.261 4.340 -0.004 0.000 0.204 183 Q C 1.927 177.886 176.000 -0.068 0.000 0.982 183 Q CA 1.550 57.314 55.803 -0.064 0.000 0.850 183 Q CB -0.765 27.936 28.738 -0.061 0.000 0.901 183 Q HN 0.719 nan 8.270 nan 0.000 0.422 184 N N 0.100 118.752 118.700 -0.079 0.000 2.300 184 N HA -0.056 4.681 4.740 -0.004 0.000 0.179 184 N C 1.692 177.150 175.510 -0.088 0.000 1.016 184 N CA 0.369 53.370 53.050 -0.082 0.000 0.876 184 N CB 0.150 38.593 38.487 -0.072 0.000 0.979 184 N HN 0.152 nan 8.380 nan 0.000 0.432 185 K N 0.944 121.292 120.400 -0.086 0.000 2.103 185 K HA 0.040 4.358 4.320 -0.004 0.000 0.204 185 K C 2.151 178.716 176.600 -0.060 0.000 1.052 185 K CA 0.819 57.057 56.287 -0.082 0.000 0.945 185 K CB -0.024 32.425 32.500 -0.085 0.000 0.722 185 K HN 0.097 nan 8.250 nan 0.000 0.443 186 A N 1.725 124.541 122.820 -0.006 0.000 1.883 186 A HA -0.247 4.071 4.320 -0.004 0.000 0.217 186 A C 2.073 179.678 177.584 0.035 0.000 1.186 186 A CA 1.690 53.795 52.037 0.113 0.000 0.624 186 A CB -0.502 18.583 19.000 0.141 0.000 0.822 186 A HN 0.367 nan 8.150 nan 0.000 0.444 187 E N -0.268 119.890 120.200 -0.070 0.000 2.058 187 E HA -0.173 4.175 4.350 -0.004 0.000 0.194 187 E C 2.230 178.712 176.600 -0.196 0.000 0.997 187 E CA 1.113 57.394 56.400 -0.199 0.000 0.801 187 E CB -0.263 29.267 29.700 -0.284 0.000 0.746 187 E HN 0.541 nan 8.360 nan 0.000 0.450 188 A N 1.241 123.965 122.820 -0.160 0.000 1.883 188 A HA -0.172 4.146 4.320 -0.004 0.000 0.217 188 A C 2.400 179.866 177.584 -0.196 0.000 1.186 188 A CA 2.117 54.063 52.037 -0.152 0.000 0.624 188 A CB -0.853 18.072 19.000 -0.124 0.000 0.822 188 A HN 0.420 nan 8.150 nan 0.000 0.444 189 A N -0.926 121.735 122.820 -0.264 0.000 1.902 189 A HA -0.224 4.093 4.320 -0.004 0.000 0.217 189 A C 2.228 179.473 177.584 -0.565 0.000 1.181 189 A CA 1.873 53.623 52.037 -0.480 0.000 0.623 189 A CB -0.592 17.968 19.000 -0.735 0.000 0.818 189 A HN 0.692 nan 8.150 nan 0.000 0.443 190 Q N -0.285 119.283 119.800 -0.386 0.000 2.079 190 Q HA -0.181 4.157 4.340 -0.004 0.000 0.200 190 Q C 1.970 177.915 176.000 -0.091 0.000 0.974 190 Q CA 1.762 57.490 55.803 -0.124 0.000 0.840 190 Q CB -0.129 28.712 28.738 0.171 0.000 0.898 190 Q HN 0.664 nan 8.270 nan 0.000 0.430 191 K N 0.105 120.436 120.400 -0.115 0.000 2.097 191 K HA -0.125 4.192 4.320 -0.004 0.000 0.206 191 K C 1.413 177.963 176.600 -0.084 0.000 1.049 191 K CA 1.360 57.599 56.287 -0.081 0.000 0.933 191 K CB 0.109 32.553 32.500 -0.094 0.000 0.717 191 K HN 0.226 nan 8.250 nan 0.000 0.442 192 D N -0.861 119.465 120.400 -0.124 0.000 2.363 192 D HA 0.012 4.650 4.640 -0.004 0.000 0.220 192 D C 0.869 177.104 176.300 -0.108 0.000 0.994 192 D CA 0.845 54.778 54.000 -0.111 0.000 0.890 192 D CB 0.602 41.325 40.800 -0.130 0.000 0.906 192 D HN 0.425 nan 8.370 nan 0.000 0.530 193 G N 0.907 109.633 108.800 -0.123 0.000 2.131 193 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.223 193 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.223 193 G C 1.139 175.967 174.900 -0.120 0.000 0.990 193 G CA -0.030 45.017 45.100 -0.088 0.000 0.671 193 G HN 0.303 nan 8.290 nan 0.000 0.521 194 R N -1.000 119.352 120.500 -0.246 0.000 2.236 194 R HA 0.192 4.530 4.340 -0.004 0.000 0.208 194 R C 1.451 177.636 176.300 -0.193 0.000 1.036 194 R CA 0.854 56.797 56.100 -0.262 0.000 1.001 194 R CB -0.164 29.919 30.300 -0.363 0.000 0.896 194 R HN 0.393 nan 8.270 nan 0.000 0.464 195 F N 0.658 120.582 119.950 -0.043 0.000 2.797 195 F HA 0.132 4.657 4.527 -0.004 0.000 0.302 195 F C 2.037 177.778 175.800 -0.099 0.000 1.130 195 F CA 0.011 57.974 58.000 -0.060 0.000 1.387 195 F CB -0.210 38.773 39.000 -0.029 0.000 1.107 195 F HN -0.132 nan 8.300 nan 0.000 0.577 196 K N 0.591 121.023 120.400 0.054 0.000 2.057 196 K HA -0.161 4.156 4.320 -0.004 0.000 0.206 196 K C 1.386 177.920 176.600 -0.110 0.000 1.050 196 K CA 1.740 58.021 56.287 -0.010 0.000 0.935 196 K CB -0.021 32.470 32.500 -0.015 0.000 0.715 196 K HN 0.031 nan 8.250 nan 0.000 0.439 197 D N 0.657 120.938 120.400 -0.199 0.000 2.149 197 D HA -0.165 4.473 4.640 -0.004 0.000 0.201 197 D C 1.861 177.662 176.300 -0.832 0.000 0.972 197 D CA 1.351 55.117 54.000 -0.389 0.000 0.835 197 D CB -0.002 40.601 40.800 -0.328 0.000 0.966 197 D HN 0.559 nan 8.370 nan 0.000 0.476 198 E N 0.500 120.178 120.200 -0.869 0.000 2.112 198 E HA -0.073 4.275 4.350 -0.004 0.000 0.190 198 E C 0.817 177.246 176.600 -0.286 0.000 0.979 198 E CA 0.274 56.176 56.400 -0.830 0.000 0.814 198 E CB -0.037 29.447 29.700 -0.361 0.000 0.762 198 E HN 0.192 nan 8.360 nan 0.000 0.460 199 I N 2.713 123.190 120.570 -0.154 0.000 2.471 199 I HA 0.034 4.202 4.170 -0.004 0.000 0.286 199 I C -0.141 175.958 176.117 -0.030 0.000 1.079 199 I CA -0.411 60.861 61.300 -0.048 0.000 1.398 199 I CB 1.515 39.519 38.000 0.006 0.000 1.403 199 I HN 0.001 nan 8.210 nan 0.000 0.530 200 V N 9.364 129.285 119.914 0.011 0.000 2.427 200 V HA 0.455 4.572 4.120 -0.004 0.000 0.286 200 V C -2.180 173.960 176.094 0.078 0.000 1.034 200 V CA -2.020 60.300 62.300 0.033 0.000 0.893 200 V CB 1.785 33.632 31.823 0.039 0.000 0.982 200 V HN 0.526 nan 8.190 nan 0.000 0.452 201 P HA 0.236 nan 4.420 nan 0.000 0.272 201 P C -1.478 175.913 177.300 0.152 0.000 1.223 201 P CA 0.092 63.258 63.100 0.111 0.000 0.784 201 P CB 0.314 32.049 31.700 0.060 0.000 0.923 202 F N 2.392 122.381 119.950 0.066 0.000 2.493 202 F HA 0.501 5.026 4.527 -0.004 0.000 0.329 202 F C -0.666 175.174 175.800 0.067 0.000 1.126 202 F CA -0.960 57.061 58.000 0.036 0.000 0.937 202 F CB 0.808 39.801 39.000 -0.012 0.000 1.146 202 F HN 0.103 nan 8.300 nan 0.000 0.442 203 I N 7.143 127.301 120.570 -0.686 0.000 2.301 203 I HA 0.213 4.381 4.170 -0.004 0.000 0.292 203 I C -0.611 175.231 176.117 -0.458 0.000 1.046 203 I CA -0.806 60.253 61.300 -0.401 0.000 1.282 203 I CB 1.043 38.859 38.000 -0.307 0.000 1.409 203 I HN 0.243 nan 8.210 nan 0.000 0.484 204 V N 7.737 127.648 119.914 -0.004 0.000 2.372 204 V HA 0.114 4.231 4.120 -0.004 0.000 0.261 204 V C 0.570 176.689 176.094 0.042 0.000 1.055 204 V CA -0.625 61.769 62.300 0.157 0.000 0.930 204 V CB 0.128 32.132 31.823 0.301 0.000 1.031 204 V HN 0.616 nan 8.190 nan 0.000 0.479 205 K N 3.985 124.390 120.400 0.008 0.000 2.349 205 K HA 0.523 4.841 4.320 -0.004 0.000 0.288 205 K C 0.429 177.040 176.600 0.018 0.000 1.058 205 K CA -0.009 56.273 56.287 -0.009 0.000 0.953 205 K CB 1.350 33.834 32.500 -0.027 0.000 0.997 205 K HN 0.849 nan 8.250 nan 0.000 0.477 206 G N 2.726 111.533 108.800 0.012 0.000 2.707 206 G HA2 0.139 4.097 3.960 -0.004 0.000 0.299 206 G HA3 0.139 4.097 3.960 -0.004 0.000 0.299 206 G C 0.844 175.748 174.900 0.008 0.000 1.442 206 G CA -0.789 44.320 45.100 0.016 0.000 1.009 206 G HN 0.609 nan 8.290 nan 0.000 0.515 207 R N 2.331 122.836 120.500 0.007 0.000 2.261 207 R HA -0.247 4.091 4.340 -0.004 0.000 0.241 207 R C 0.355 176.656 176.300 0.002 0.000 1.113 207 R CA 1.484 57.587 56.100 0.004 0.000 0.908 207 R CB -0.722 29.581 30.300 0.005 0.000 0.938 207 R HN 0.472 nan 8.270 nan 0.000 0.427 208 K N 1.925 122.327 120.400 0.003 0.000 3.129 208 K HA 0.300 4.618 4.320 -0.004 0.000 0.241 208 K C 0.072 176.673 176.600 0.001 0.000 1.239 208 K CA 0.487 56.775 56.287 0.001 0.000 1.239 208 K CB 0.587 33.087 32.500 0.001 0.000 1.347 208 K HN 0.636 nan 8.250 nan 0.000 0.435 209 G N 1.635 110.435 108.800 0.001 0.000 2.742 209 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.686 209 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.686 209 G C -1.586 173.315 174.900 0.002 0.000 1.220 209 G CA -1.117 43.983 45.100 0.000 0.000 0.783 209 G HN 0.240 nan 8.290 nan 0.000 0.646 210 D N -0.066 120.332 120.400 -0.003 0.000 2.210 210 D HA 0.666 5.304 4.640 -0.004 0.000 0.249 210 D C 0.483 176.786 176.300 0.004 0.000 1.062 210 D CA 0.104 54.101 54.000 -0.005 0.000 0.891 210 D CB 1.393 42.179 40.800 -0.024 0.000 1.186 210 D HN 0.495 nan 8.370 nan 0.000 0.432 211 I N 1.407 121.990 120.570 0.021 0.000 2.389 211 I HA 0.193 4.361 4.170 -0.004 0.000 0.288 211 I C -0.003 176.145 176.117 0.052 0.000 0.999 211 I CA -0.525 60.797 61.300 0.036 0.000 1.129 211 I CB 1.935 39.965 38.000 0.050 0.000 1.288 211 I HN 0.116 nan 8.210 nan 0.000 0.444 212 T N 5.943 120.521 114.554 0.040 0.000 2.737 212 T HA 0.296 4.643 4.350 -0.004 0.000 0.296 212 T C -0.030 174.727 174.700 0.095 0.000 0.922 212 T CA -0.313 61.820 62.100 0.055 0.000 1.079 212 T CB 0.507 69.391 68.868 0.026 0.000 0.892 212 T HN 0.184 nan 8.240 nan 0.000 0.514 213 V N 5.184 125.205 119.914 0.180 0.000 2.328 213 V HA 0.327 4.445 4.120 -0.004 0.000 0.278 213 V C 0.445 176.652 176.094 0.188 0.000 1.021 213 V CA -0.659 61.750 62.300 0.181 0.000 0.838 213 V CB 1.160 33.136 31.823 0.255 0.000 0.999 213 V HN 0.983 nan 8.190 nan 0.000 0.447 214 D N 2.782 123.250 120.400 0.112 0.000 2.556 214 D HA 0.335 4.973 4.640 -0.004 0.000 0.237 214 D C 0.123 176.472 176.300 0.081 0.000 1.296 214 D CA 0.109 54.169 54.000 0.099 0.000 0.807 214 D CB 0.992 41.837 40.800 0.074 0.000 1.084 214 D HN 0.523 nan 8.370 nan 0.000 0.510 215 A N 0.182 123.043 122.820 0.068 0.000 2.386 215 A HA 0.475 4.792 4.320 -0.004 0.000 0.311 215 A C -0.752 176.853 177.584 0.036 0.000 1.068 215 A CA -0.732 51.346 52.037 0.068 0.000 0.743 215 A CB 1.176 20.221 19.000 0.076 0.000 1.258 215 A HN -0.027 nan 8.150 nan 0.000 0.429 216 D N 2.307 122.729 120.400 0.037 0.000 2.349 216 D HA 0.071 4.708 4.640 -0.004 0.000 0.266 216 D C 0.991 177.317 176.300 0.044 0.000 1.293 216 D CA 0.474 54.475 54.000 0.002 0.000 0.926 216 D CB 0.808 41.569 40.800 -0.064 0.000 1.090 216 D HN 0.752 nan 8.370 nan 0.000 0.502 217 E N 1.609 121.818 120.200 0.016 0.000 2.489 217 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 217 E C 1.202 177.857 176.600 0.092 0.000 1.057 217 E CA 0.111 56.524 56.400 0.022 0.000 0.866 217 E CB -0.036 29.637 29.700 -0.046 0.000 0.916 217 E HN 0.441 nan 8.360 nan 0.000 0.500 218 Y N 1.790 122.081 120.300 -0.015 0.000 2.475 218 Y HA 0.210 4.758 4.550 -0.003 0.000 0.289 218 Y C 0.570 176.492 175.900 0.037 0.000 1.121 218 Y CA -0.536 57.567 58.100 0.006 0.000 1.257 218 Y CB 0.265 38.728 38.460 0.004 0.000 1.026 218 Y HN -0.110 nan 8.280 nan 0.000 0.555 219 I N 4.724 125.306 120.570 0.020 0.000 2.664 219 I HA -0.058 4.110 4.170 -0.004 0.000 0.284 219 I C 0.133 176.280 176.117 0.050 0.000 1.154 219 I CA 0.411 61.716 61.300 0.008 0.000 1.402 219 I CB 0.172 38.242 38.000 0.118 0.000 1.395 219 I HN 0.105 nan 8.210 nan 0.000 0.545 220 R N 5.331 125.808 120.500 -0.038 0.000 2.265 220 R HA 0.385 4.722 4.340 -0.004 0.000 0.314 220 R C -0.784 175.610 176.300 0.156 0.000 1.053 220 R CA -0.851 55.269 56.100 0.032 0.000 0.931 220 R CB 0.417 30.681 30.300 -0.060 0.000 1.024 220 R HN 0.436 nan 8.270 nan 0.000 0.457 221 H N 1.032 120.073 119.070 -0.048 0.000 2.610 221 H HA 0.224 4.778 4.556 -0.004 0.000 0.336 221 H C 1.250 176.559 175.328 -0.033 0.000 1.087 221 H CA 0.431 56.459 56.048 -0.032 0.000 1.405 221 H CB 1.176 30.924 29.762 -0.022 0.000 1.460 221 H HN 0.973 nan 8.280 nan 0.000 0.538 222 G N 1.634 110.464 108.800 0.050 0.000 2.273 222 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.280 222 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.280 222 G C 0.400 175.305 174.900 0.008 0.000 1.047 222 G CA 0.086 45.198 45.100 0.021 0.000 0.869 222 G HN 0.919 nan 8.290 nan 0.000 0.502 223 A N 0.345 123.163 122.820 -0.004 0.000 2.520 223 A HA 0.644 4.961 4.320 -0.004 0.000 0.245 223 A C 1.025 178.602 177.584 -0.011 0.000 1.072 223 A CA 1.221 53.251 52.037 -0.012 0.000 0.761 223 A CB 0.213 19.197 19.000 -0.026 0.000 1.004 223 A HN 1.896 nan 8.150 nan 0.000 0.499 224 T N 0.632 115.183 114.554 -0.006 0.000 2.918 224 T HA 0.447 4.795 4.350 -0.004 0.000 0.286 224 T C 0.851 175.552 174.700 0.002 0.000 1.026 224 T CA -0.635 61.464 62.100 -0.003 0.000 1.031 224 T CB 1.050 69.918 68.868 -0.000 0.000 1.046 224 T HN 0.513 nan 8.240 nan 0.000 0.479 225 L N 1.161 122.387 121.223 0.005 0.000 2.083 225 L HA 0.052 4.390 4.340 -0.004 0.000 0.209 225 L C 1.722 178.600 176.870 0.014 0.000 1.083 225 L CA 1.954 56.801 54.840 0.012 0.000 0.752 225 L CB -1.133 40.934 42.059 0.013 0.000 0.899 225 L HN 0.764 nan 8.230 nan 0.000 0.433 226 D N -1.005 119.400 120.400 0.010 0.000 2.182 226 D HA -0.185 4.452 4.640 -0.004 0.000 0.201 226 D C 2.461 178.767 176.300 0.009 0.000 0.986 226 D CA 1.371 55.376 54.000 0.009 0.000 0.847 226 D CB -0.264 40.540 40.800 0.007 0.000 0.942 226 D HN 0.559 nan 8.370 nan 0.000 0.467 227 S N -0.149 115.555 115.700 0.007 0.000 2.353 227 S HA -0.252 4.216 4.470 -0.004 0.000 0.222 227 S C 1.945 176.552 174.600 0.011 0.000 1.035 227 S CA 1.203 59.406 58.200 0.006 0.000 1.025 227 S CB -0.303 62.898 63.200 0.001 0.000 0.902 227 S HN 0.025 nan 8.310 nan 0.000 0.440 228 M N 2.262 121.872 119.600 0.017 0.000 2.077 228 M HA 0.300 4.778 4.480 -0.004 0.000 0.261 228 M C 2.527 178.844 176.300 0.029 0.000 1.070 228 M CA 1.486 56.803 55.300 0.028 0.000 1.125 228 M CB -1.313 31.309 32.600 0.037 0.000 1.339 228 M HN 0.497 nan 8.290 nan 0.000 0.409 229 A N -0.769 122.066 122.820 0.025 0.000 2.024 229 A HA -0.184 4.134 4.320 -0.004 0.000 0.220 229 A C 2.161 179.755 177.584 0.018 0.000 1.164 229 A CA 1.586 53.637 52.037 0.023 0.000 0.643 229 A CB -0.652 18.361 19.000 0.020 0.000 0.806 229 A HN 0.480 nan 8.150 nan 0.000 0.451 230 K N -0.745 119.664 120.400 0.014 0.000 2.418 230 K HA 0.176 4.494 4.320 -0.004 0.000 0.195 230 K C -0.058 176.547 176.600 0.007 0.000 1.035 230 K CA -0.067 56.225 56.287 0.009 0.000 1.003 230 K CB -0.172 32.332 32.500 0.007 0.000 0.793 230 K HN 0.464 nan 8.250 nan 0.000 0.494 231 L N 1.460 122.689 121.223 0.010 0.000 2.452 231 L HA 0.138 4.476 4.340 -0.004 0.000 0.267 231 L C 0.444 177.314 176.870 -0.000 0.000 1.188 231 L CA -0.342 54.501 54.840 0.005 0.000 0.821 231 L CB 0.334 42.399 42.059 0.011 0.000 1.102 231 L HN -0.081 nan 8.230 nan 0.000 0.470 232 R N 1.833 122.324 120.500 -0.014 0.000 2.441 232 R HA 0.276 4.614 4.340 -0.004 0.000 0.284 232 R C -2.269 174.009 176.300 -0.036 0.000 1.070 232 R CA -1.497 54.590 56.100 -0.023 0.000 1.047 232 R CB 0.410 30.690 30.300 -0.034 0.000 1.016 232 R HN 0.319 nan 8.270 nan 0.000 0.477 233 P HA -0.097 nan 4.420 nan 0.000 0.261 233 P C -0.471 176.759 177.300 -0.118 0.000 1.173 233 P CA 0.493 63.575 63.100 -0.031 0.000 0.760 233 P CB 0.877 32.575 31.700 -0.004 0.000 0.783 234 A N 2.255 124.933 122.820 -0.236 0.000 2.132 234 A HA 0.063 4.381 4.320 -0.004 0.000 0.213 234 A C 0.982 178.058 177.584 -0.846 0.000 1.154 234 A CA 1.021 52.695 52.037 -0.605 0.000 0.753 234 A CB -0.661 17.799 19.000 -0.899 0.000 0.826 234 A HN 0.505 nan 8.150 nan 0.000 0.469 235 F N -1.235 118.681 119.950 -0.056 0.000 2.699 235 F HA 0.306 4.832 4.527 -0.003 0.000 0.295 235 F C 0.398 176.161 175.800 -0.062 0.000 1.052 235 F CA -0.499 57.457 58.000 -0.072 0.000 1.239 235 F CB 0.697 39.637 39.000 -0.099 0.000 1.018 235 F HN 0.045 nan 8.300 nan 0.000 0.627 236 D N 0.151 120.612 120.400 0.102 0.000 2.787 236 D HA 0.204 4.842 4.640 -0.004 0.000 0.246 236 D C 0.320 176.628 176.300 0.014 0.000 1.150 236 D CA -0.142 53.883 54.000 0.041 0.000 0.864 236 D CB 2.118 42.930 40.800 0.020 0.000 1.481 236 D HN -0.259 nan 8.370 nan 0.000 0.509 237 K N 1.133 121.536 120.400 0.005 0.000 2.217 237 K HA -0.061 4.257 4.320 -0.004 0.000 0.202 237 K C 1.097 177.697 176.600 -0.000 0.000 1.051 237 K CA 0.901 57.187 56.287 -0.002 0.000 0.952 237 K CB 0.045 32.544 32.500 -0.002 0.000 0.736 237 K HN 0.594 nan 8.250 nan 0.000 0.453 238 E N -0.457 119.745 120.200 0.002 0.000 2.499 238 E HA 0.249 4.597 4.350 -0.004 0.000 0.207 238 E C 0.530 177.132 176.600 0.004 0.000 1.034 238 E CA -0.387 56.014 56.400 0.003 0.000 1.098 238 E CB 0.261 29.962 29.700 0.001 0.000 1.148 238 E HN 0.040 nan 8.360 nan 0.000 0.447 239 G N -0.068 108.738 108.800 0.009 0.000 2.531 239 G HA2 0.237 4.195 3.960 -0.004 0.000 0.281 239 G HA3 0.237 4.195 3.960 -0.004 0.000 0.281 239 G C 0.207 175.121 174.900 0.024 0.000 1.382 239 G CA 0.044 45.153 45.100 0.016 0.000 1.045 239 G HN 0.098 nan 8.290 nan 0.000 0.533 240 T N -1.810 112.765 114.554 0.036 0.000 3.051 240 T HA 0.181 4.529 4.350 -0.004 0.000 0.254 240 T C 0.435 175.177 174.700 0.071 0.000 0.916 240 T CA -0.051 62.075 62.100 0.042 0.000 0.894 240 T CB 0.153 69.038 68.868 0.029 0.000 1.251 240 T HN 0.188 nan 8.240 nan 0.000 0.517 241 V N 3.927 123.901 119.914 0.101 0.000 2.530 241 V HA 0.532 4.650 4.120 -0.004 0.000 0.282 241 V C 0.726 176.938 176.094 0.197 0.000 1.048 241 V CA -0.047 62.359 62.300 0.177 0.000 0.997 241 V CB 0.973 32.912 31.823 0.194 0.000 0.987 241 V HN 0.645 nan 8.190 nan 0.000 0.477 242 T N 1.561 116.225 114.554 0.184 0.000 2.831 242 T HA 0.680 5.028 4.350 -0.004 0.000 0.287 242 T C 1.003 175.780 174.700 0.129 0.000 1.070 242 T CA -0.055 62.100 62.100 0.091 0.000 1.010 242 T CB 1.898 70.801 68.868 0.059 0.000 1.264 242 T HN 0.610 nan 8.240 nan 0.000 0.532 243 A N 0.165 123.014 122.820 0.047 0.000 1.972 243 A HA 0.227 4.544 4.320 -0.004 0.000 0.219 243 A C 2.293 179.949 177.584 0.120 0.000 1.169 243 A CA 1.908 53.993 52.037 0.080 0.000 0.635 243 A CB -1.604 17.415 19.000 0.031 0.000 0.810 243 A HN 1.147 nan 8.150 nan 0.000 0.446 244 G N 0.691 109.546 108.800 0.092 0.000 2.403 244 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.216 244 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.216 244 G C 1.058 176.028 174.900 0.116 0.000 1.154 244 G CA 1.129 46.279 45.100 0.084 0.000 0.784 244 G HN 0.777 nan 8.290 nan 0.000 0.538 245 N N 0.068 118.860 118.700 0.154 0.000 2.235 245 N HA 0.469 5.207 4.740 -0.004 0.000 0.209 245 N C 0.301 175.956 175.510 0.243 0.000 1.122 245 N CA 0.248 53.411 53.050 0.188 0.000 0.845 245 N CB 0.462 39.053 38.487 0.174 0.000 1.004 245 N HN 0.295 nan 8.380 nan 0.000 0.499 246 A N -0.669 122.303 122.820 0.253 0.000 2.330 246 A HA 0.694 5.012 4.320 -0.004 0.000 0.329 246 A C 0.195 177.836 177.584 0.094 0.000 1.135 246 A CA -0.674 51.496 52.037 0.222 0.000 0.817 246 A CB 1.100 20.353 19.000 0.422 0.000 1.269 246 A HN 0.194 nan 8.150 nan 0.000 0.469 247 S N -0.604 115.043 115.700 -0.088 0.000 2.606 247 S HA 0.522 4.989 4.470 -0.004 0.000 0.257 247 S C 0.802 175.434 174.600 0.054 0.000 1.327 247 S CA 0.271 58.474 58.200 0.005 0.000 0.984 247 S CB 0.433 63.567 63.200 -0.110 0.000 0.941 247 S HN 1.281 nan 8.310 nan 0.000 0.576 248 G N -0.014 108.789 108.800 0.005 0.000 2.671 248 G HA2 0.600 4.558 3.960 -0.004 0.000 0.275 248 G HA3 0.600 4.558 3.960 -0.004 0.000 0.275 248 G C -1.356 173.399 174.900 -0.241 0.000 1.368 248 G CA -0.835 44.155 45.100 -0.183 0.000 1.044 248 G HN 0.687 nan 8.290 nan 0.000 0.543 249 L N 0.696 121.708 121.223 -0.352 0.000 2.287 249 L HA 0.484 4.822 4.340 -0.004 0.000 0.287 249 L C -0.593 176.117 176.870 -0.267 0.000 1.022 249 L CA -0.571 54.032 54.840 -0.395 0.000 0.814 249 L CB 1.428 42.975 42.059 -0.854 0.000 1.217 249 L HN 0.476 nan 8.230 nan 0.000 0.420 250 N N 1.114 119.715 118.700 -0.163 0.000 2.732 250 N HA 0.526 5.264 4.740 -0.004 0.000 0.259 250 N C -1.868 173.638 175.510 -0.007 0.000 1.402 250 N CA -0.932 52.062 53.050 -0.092 0.000 0.829 250 N CB 2.043 40.427 38.487 -0.172 0.000 1.495 250 N HN 0.406 nan 8.380 nan 0.000 0.511 251 D N -0.311 120.116 120.400 0.046 0.000 2.646 251 D HA 0.729 5.366 4.640 -0.004 0.000 0.245 251 D C -0.281 176.095 176.300 0.126 0.000 1.099 251 D CA -0.369 53.687 54.000 0.093 0.000 0.849 251 D CB 1.937 42.858 40.800 0.201 0.000 1.448 251 D HN 0.659 nan 8.370 nan 0.000 0.489 252 G N -0.669 108.135 108.800 0.007 0.000 2.328 252 G HA2 0.620 4.578 3.960 -0.004 0.000 0.295 252 G HA3 0.620 4.578 3.960 -0.004 0.000 0.295 252 G C -1.939 172.895 174.900 -0.110 0.000 1.413 252 G CA -0.304 44.771 45.100 -0.042 0.000 0.817 252 G HN 0.616 nan 8.290 nan 0.000 0.546 253 A N -1.115 121.630 122.820 -0.126 0.000 2.527 253 A HA 1.149 5.467 4.320 -0.004 0.000 0.293 253 A C -0.246 177.305 177.584 -0.055 0.000 1.117 253 A CA 0.096 52.075 52.037 -0.097 0.000 0.723 253 A CB 1.704 20.628 19.000 -0.127 0.000 1.313 253 A HN 2.621 nan 8.150 nan 0.000 0.411 254 A N -0.650 122.147 122.820 -0.039 0.000 2.589 254 A HA 0.966 5.283 4.320 -0.004 0.000 0.296 254 A C -0.545 177.030 177.584 -0.015 0.000 1.062 254 A CA 0.184 52.214 52.037 -0.012 0.000 0.686 254 A CB 0.997 19.996 19.000 -0.001 0.000 1.282 254 A HN 2.678 nan 8.150 nan 0.000 0.404 255 A N -0.016 122.806 122.820 0.004 0.000 2.588 255 A HA 1.059 5.377 4.320 -0.004 0.000 0.290 255 A C -0.595 176.994 177.584 0.010 0.000 1.136 255 A CA -0.074 51.957 52.037 -0.010 0.000 0.681 255 A CB 1.012 19.998 19.000 -0.024 0.000 1.282 255 A HN 2.663 nan 8.150 nan 0.000 0.421 256 A N -0.233 122.579 122.820 -0.013 0.000 2.449 256 A HA 0.721 5.039 4.320 -0.004 0.000 0.302 256 A C -1.426 176.145 177.584 -0.023 0.000 1.048 256 A CA -0.355 51.675 52.037 -0.012 0.000 0.708 256 A CB 1.262 20.247 19.000 -0.024 0.000 1.274 256 A HN 1.720 nan 8.150 nan 0.000 0.410 257 L N 2.974 124.189 121.223 -0.014 0.000 2.272 257 L HA 0.629 4.967 4.340 -0.004 0.000 0.289 257 L C -1.370 175.488 176.870 -0.020 0.000 1.032 257 L CA -0.618 54.213 54.840 -0.016 0.000 0.810 257 L CB 0.842 42.899 42.059 -0.004 0.000 1.205 257 L HN 0.571 nan 8.230 nan 0.000 0.422 258 L N 6.169 127.378 121.223 -0.024 0.000 2.330 258 L HA 0.713 5.051 4.340 -0.004 0.000 0.271 258 L C -0.050 176.812 176.870 -0.013 0.000 1.013 258 L CA -0.500 54.327 54.840 -0.021 0.000 0.816 258 L CB 1.530 43.571 42.059 -0.030 0.000 1.287 258 L HN 0.845 nan 8.230 nan 0.000 0.435 259 M N -0.559 119.036 119.600 -0.009 0.000 2.895 259 M HA 0.480 4.958 4.480 -0.004 0.000 0.271 259 M C -0.350 175.950 176.300 0.000 0.000 1.174 259 M CA -0.740 54.559 55.300 -0.003 0.000 0.816 259 M CB 1.942 34.541 32.600 -0.001 0.000 1.647 259 M HN 0.441 nan 8.290 nan 0.000 0.506 260 S N -0.087 115.615 115.700 0.004 0.000 2.573 260 S HA 0.069 4.537 4.470 -0.004 0.000 0.277 260 S C 0.729 175.332 174.600 0.007 0.000 1.346 260 S CA 0.668 58.872 58.200 0.007 0.000 1.034 260 S CB 1.022 64.228 63.200 0.009 0.000 0.879 260 S HN 0.989 nan 8.310 nan 0.000 0.528 261 E N 2.262 122.467 120.200 0.009 0.000 2.077 261 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 261 E C 2.081 178.687 176.600 0.009 0.000 0.989 261 E CA 1.240 57.645 56.400 0.010 0.000 0.800 261 E CB -0.666 29.042 29.700 0.013 0.000 0.746 261 E HN 0.871 nan 8.360 nan 0.000 0.452 262 A N 0.872 123.698 122.820 0.010 0.000 1.933 262 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 262 A C 2.030 179.618 177.584 0.008 0.000 1.175 262 A CA 1.668 53.711 52.037 0.009 0.000 0.628 262 A CB -0.585 18.421 19.000 0.009 0.000 0.814 262 A HN 0.441 nan 8.150 nan 0.000 0.444 263 E N 0.063 120.267 120.200 0.007 0.000 2.077 263 E HA -0.110 4.238 4.350 -0.004 0.000 0.193 263 E C 2.007 178.611 176.600 0.006 0.000 0.989 263 E CA 1.407 57.811 56.400 0.006 0.000 0.800 263 E CB -0.308 29.396 29.700 0.006 0.000 0.746 263 E HN 0.521 nan 8.360 nan 0.000 0.452 264 A N -0.041 122.782 122.820 0.005 0.000 1.930 264 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 264 A C 2.352 179.939 177.584 0.005 0.000 1.175 264 A CA 1.603 53.643 52.037 0.004 0.000 0.627 264 A CB -0.856 18.145 19.000 0.002 0.000 0.815 264 A HN 0.317 nan 8.150 nan 0.000 0.443 265 S N -0.395 115.309 115.700 0.006 0.000 2.353 265 S HA -0.212 4.255 4.470 -0.004 0.000 0.222 265 S C 2.200 176.804 174.600 0.007 0.000 1.035 265 S CA 1.638 59.843 58.200 0.007 0.000 1.025 265 S CB -0.328 62.877 63.200 0.008 0.000 0.902 265 S HN 0.633 nan 8.310 nan 0.000 0.440 266 R N 0.368 120.872 120.500 0.007 0.000 2.105 266 R HA -0.019 4.318 4.340 -0.004 0.000 0.239 266 R C 2.392 178.696 176.300 0.006 0.000 1.135 266 R CA 1.579 57.683 56.100 0.007 0.000 0.967 266 R CB -0.280 30.024 30.300 0.006 0.000 0.861 266 R HN 0.393 nan 8.270 nan 0.000 0.442 267 R N -0.287 120.217 120.500 0.006 0.000 2.299 267 R HA 0.073 4.411 4.340 -0.004 0.000 0.197 267 R C 0.983 177.287 176.300 0.007 0.000 0.971 267 R CA 0.535 56.639 56.100 0.007 0.000 1.030 267 R CB 0.280 30.584 30.300 0.006 0.000 0.932 267 R HN 0.387 nan 8.270 nan 0.000 0.477 268 G N 1.732 110.536 108.800 0.007 0.000 2.198 268 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.260 268 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.260 268 G C 0.072 174.976 174.900 0.007 0.000 1.025 268 G CA -0.078 45.027 45.100 0.007 0.000 0.769 268 G HN 0.257 nan 8.290 nan 0.000 0.507 269 I N 0.207 120.781 120.570 0.006 0.000 2.441 269 I HA 0.233 4.401 4.170 -0.004 0.000 0.287 269 I C 0.733 176.851 176.117 0.003 0.000 1.049 269 I CA -0.541 60.762 61.300 0.006 0.000 1.381 269 I CB 1.361 39.364 38.000 0.004 0.000 1.409 269 I HN 0.086 nan 8.210 nan 0.000 0.523 270 Q N 9.435 129.236 119.800 0.003 0.000 2.389 270 Q HA 0.342 4.679 4.340 -0.004 0.000 0.244 270 Q C -2.449 173.544 176.000 -0.011 0.000 1.056 270 Q CA -2.105 53.697 55.803 -0.001 0.000 0.908 270 Q CB 0.433 29.172 28.738 0.002 0.000 1.273 270 Q HN 0.233 nan 8.270 nan 0.000 0.471 271 P HA 0.035 nan 4.420 nan 0.000 0.274 271 P C 0.200 177.470 177.300 -0.050 0.000 1.231 271 P CA -0.562 62.521 63.100 -0.029 0.000 0.790 271 P CB 0.779 32.468 31.700 -0.018 0.000 0.951 272 L N 0.283 121.454 121.223 -0.086 0.000 2.275 272 L HA 0.209 4.547 4.340 -0.004 0.000 0.215 272 L C 1.231 178.050 176.870 -0.085 0.000 1.119 272 L CA 1.340 56.097 54.840 -0.139 0.000 0.790 272 L CB -1.543 40.373 42.059 -0.237 0.000 0.919 272 L HN 0.717 nan 8.230 nan 0.000 0.443 273 G N -1.355 107.417 108.800 -0.046 0.000 2.377 273 G HA2 0.282 4.240 3.960 -0.004 0.000 0.297 273 G HA3 0.282 4.240 3.960 -0.004 0.000 0.297 273 G C -1.279 173.624 174.900 0.005 0.000 1.547 273 G CA -0.936 44.158 45.100 -0.010 0.000 0.833 273 G HN -0.072 nan 8.290 nan 0.000 0.583 274 R N 0.725 121.244 120.500 0.032 0.000 2.346 274 R HA 0.577 4.915 4.340 -0.004 0.000 0.311 274 R C 0.007 176.329 176.300 0.036 0.000 0.983 274 R CA -0.845 55.274 56.100 0.033 0.000 0.880 274 R CB 0.763 31.090 30.300 0.046 0.000 1.100 274 R HN 0.428 nan 8.270 nan 0.000 0.453 275 I N 6.597 127.180 120.570 0.021 0.000 2.406 275 I HA -0.051 4.116 4.170 -0.004 0.000 0.293 275 I C 1.699 177.817 176.117 0.002 0.000 1.101 275 I CA -0.160 61.153 61.300 0.021 0.000 1.334 275 I CB 1.155 39.169 38.000 0.023 0.000 1.421 275 I HN 0.624 nan 8.210 nan 0.000 0.513 276 V N 3.164 123.047 119.914 -0.051 0.000 2.591 276 V HA 0.058 4.176 4.120 -0.004 0.000 0.249 276 V C 0.803 176.799 176.094 -0.163 0.000 1.053 276 V CA 1.366 63.577 62.300 -0.149 0.000 1.068 276 V CB -0.183 31.439 31.823 -0.336 0.000 0.689 276 V HN 0.812 nan 8.190 nan 0.000 0.462 277 S N -1.163 114.471 115.700 -0.110 0.000 2.627 277 S HA 0.572 5.040 4.470 -0.004 0.000 0.268 277 S C -1.402 173.259 174.600 0.101 0.000 1.130 277 S CA -0.316 57.850 58.200 -0.056 0.000 0.819 277 S CB 1.119 64.190 63.200 -0.214 0.000 1.100 277 S HN 1.488 nan 8.310 nan 0.000 0.465 278 W N 0.354 121.611 121.300 -0.071 0.000 3.025 278 W HA 0.852 5.507 4.660 -0.008 0.000 0.343 278 W C -1.663 174.845 176.519 -0.019 0.000 1.246 278 W CA -0.814 56.512 57.345 -0.032 0.000 1.178 278 W CB 0.934 30.384 29.460 -0.016 0.000 1.463 278 W HN 1.591 nan 8.180 nan 0.000 0.578 279 A N 1.071 123.756 122.820 -0.225 0.000 2.608 279 A HA 0.660 4.977 4.320 -0.004 0.000 0.292 279 A C -1.643 175.903 177.584 -0.063 0.000 1.066 279 A CA -0.388 51.330 52.037 -0.531 0.000 0.676 279 A CB 1.572 20.384 19.000 -0.312 0.000 1.277 279 A HN 0.821 nan 8.150 nan 0.000 0.413 280 T N 0.399 114.894 114.554 -0.099 0.000 2.921 280 T HA 0.646 4.993 4.350 -0.004 0.000 0.297 280 T C -1.409 173.308 174.700 0.028 0.000 1.013 280 T CA -0.267 61.898 62.100 0.108 0.000 0.990 280 T CB 1.027 70.077 68.868 0.303 0.000 1.023 280 T HN 1.174 nan 8.240 nan 0.000 0.447 281 V N 3.025 122.965 119.914 0.042 0.000 3.040 281 V HA 0.888 5.006 4.120 -0.004 0.000 0.312 281 V C 0.852 176.972 176.094 0.042 0.000 1.115 281 V CA -0.756 61.558 62.300 0.024 0.000 0.998 281 V CB 2.261 34.086 31.823 0.004 0.000 1.042 281 V HN 1.057 nan 8.190 nan 0.000 0.433 282 G N 0.483 109.303 108.800 0.032 0.000 2.461 282 G HA2 0.771 4.729 3.960 -0.004 0.000 0.329 282 G HA3 0.771 4.729 3.960 -0.004 0.000 0.329 282 G C -0.734 174.185 174.900 0.031 0.000 1.170 282 G CA -0.187 44.935 45.100 0.037 0.000 0.935 282 G HN 1.252 nan 8.290 nan 0.000 0.492 283 V N -2.329 117.607 119.914 0.038 0.000 3.202 283 V HA 0.594 4.712 4.120 -0.004 0.000 0.306 283 V C -0.895 175.222 176.094 0.038 0.000 1.283 283 V CA -1.263 61.060 62.300 0.038 0.000 1.065 283 V CB 1.702 33.556 31.823 0.051 0.000 1.079 283 V HN 0.610 nan 8.190 nan 0.000 0.448 284 D N 1.655 122.078 120.400 0.040 0.000 2.450 284 D HA 0.263 4.901 4.640 -0.004 0.000 0.247 284 D C -1.601 174.747 176.300 0.080 0.000 1.162 284 D CA -1.284 52.742 54.000 0.044 0.000 0.879 284 D CB 1.857 42.681 40.800 0.039 0.000 1.163 284 D HN 0.394 nan 8.370 nan 0.000 0.472 285 P HA -0.191 nan 4.420 nan 0.000 0.218 285 P C 0.949 178.358 177.300 0.182 0.000 1.150 285 P CA 1.549 64.778 63.100 0.214 0.000 0.841 285 P CB 0.230 32.163 31.700 0.389 0.000 0.784 286 K N -0.719 119.739 120.400 0.096 0.000 2.211 286 K HA -0.011 4.306 4.320 -0.004 0.000 0.203 286 K C 0.967 177.585 176.600 0.031 0.000 1.050 286 K CA 1.284 57.580 56.287 0.014 0.000 0.945 286 K CB -0.072 32.349 32.500 -0.132 0.000 0.732 286 K HN 0.158 nan 8.250 nan 0.000 0.451 287 V N -0.571 119.371 119.914 0.046 0.000 2.804 287 V HA 0.119 4.237 4.120 -0.004 0.000 0.360 287 V C 1.002 177.131 176.094 0.058 0.000 1.282 287 V CA -0.514 61.814 62.300 0.046 0.000 1.274 287 V CB -0.008 31.860 31.823 0.076 0.000 1.415 287 V HN 0.138 nan 8.190 nan 0.000 0.610 288 M N 0.849 120.492 119.600 0.072 0.000 2.195 288 M HA 0.084 4.562 4.480 -0.004 0.000 0.260 288 M C 1.741 178.084 176.300 0.071 0.000 1.066 288 M CA 2.649 58.000 55.300 0.086 0.000 1.089 288 M CB -1.347 31.321 32.600 0.114 0.000 1.377 288 M HN 0.314 nan 8.290 nan 0.000 0.411 289 G N -0.142 108.690 108.800 0.054 0.000 2.535 289 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.218 289 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.218 289 G C 1.458 176.351 174.900 -0.011 0.000 1.122 289 G CA 1.071 46.197 45.100 0.042 0.000 0.769 289 G HN 0.724 nan 8.290 nan 0.000 0.549 290 T N -2.148 112.403 114.554 -0.004 0.000 3.148 290 T HA 0.215 4.562 4.350 -0.004 0.000 0.253 290 T C 2.311 177.017 174.700 0.009 0.000 1.134 290 T CA 0.874 62.961 62.100 -0.022 0.000 1.051 290 T CB 0.285 69.183 68.868 0.050 0.000 0.959 290 T HN 0.142 nan 8.240 nan 0.000 0.525 291 G N 2.873 111.694 108.800 0.034 0.000 2.505 291 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.220 291 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.220 291 G C -0.600 174.327 174.900 0.046 0.000 1.145 291 G CA 0.705 45.834 45.100 0.047 0.000 0.761 291 G HN 0.468 nan 8.290 nan 0.000 0.571 292 P HA -0.026 nan 4.420 nan 0.000 0.221 292 P C 1.789 179.110 177.300 0.036 0.000 1.145 292 P CA 0.533 63.675 63.100 0.071 0.000 0.795 292 P CB 0.001 31.761 31.700 0.100 0.000 0.775 293 I N 0.970 121.529 120.570 -0.019 0.000 2.058 293 I HA -0.179 3.989 4.170 -0.004 0.000 0.235 293 I C -0.309 175.791 176.117 -0.028 0.000 1.053 293 I CA 2.087 63.352 61.300 -0.058 0.000 1.313 293 I CB -2.105 35.865 38.000 -0.050 0.000 1.039 293 I HN 0.041 nan 8.210 nan 0.000 0.396 294 P HA -0.218 nan 4.420 nan 0.000 0.216 294 P C 1.331 178.631 177.300 -0.001 0.000 1.150 294 P CA 2.299 65.398 63.100 -0.002 0.000 0.837 294 P CB -0.077 31.628 31.700 0.008 0.000 0.786 295 A N 0.117 122.948 122.820 0.019 0.000 1.898 295 A HA -0.110 4.208 4.320 -0.004 0.000 0.216 295 A C 2.479 180.088 177.584 0.042 0.000 1.181 295 A CA 2.053 54.107 52.037 0.028 0.000 0.620 295 A CB -1.379 17.660 19.000 0.064 0.000 0.819 295 A HN 0.199 nan 8.150 nan 0.000 0.442 296 S N -0.406 115.337 115.700 0.071 0.000 2.371 296 S HA -0.105 4.362 4.470 -0.004 0.000 0.224 296 S C 2.046 176.687 174.600 0.069 0.000 1.029 296 S CA 1.169 59.440 58.200 0.119 0.000 0.978 296 S CB -0.296 63.033 63.200 0.216 0.000 0.833 296 S HN 0.584 nan 8.310 nan 0.000 0.466 297 R N 1.164 121.671 120.500 0.012 0.000 2.091 297 R HA -0.060 4.277 4.340 -0.004 0.000 0.238 297 R C 2.356 178.652 176.300 -0.007 0.000 1.136 297 R CA 1.346 57.446 56.100 -0.000 0.000 0.959 297 R CB -0.213 30.073 30.300 -0.023 0.000 0.856 297 R HN 0.113 nan 8.270 nan 0.000 0.437 298 K N 0.898 121.281 120.400 -0.028 0.000 2.057 298 K HA -0.019 4.298 4.320 -0.004 0.000 0.206 298 K C 1.820 178.365 176.600 -0.091 0.000 1.050 298 K CA 1.624 57.870 56.287 -0.067 0.000 0.935 298 K CB -0.397 32.046 32.500 -0.095 0.000 0.715 298 K HN 0.141 nan 8.250 nan 0.000 0.439 299 A N 0.705 123.484 122.820 -0.068 0.000 1.908 299 A HA -0.130 4.187 4.320 -0.004 0.000 0.218 299 A C 2.271 179.804 177.584 -0.084 0.000 1.181 299 A CA 1.723 53.710 52.037 -0.083 0.000 0.627 299 A CB -0.714 18.281 19.000 -0.008 0.000 0.818 299 A HN 0.321 nan 8.150 nan 0.000 0.445 300 L N -0.989 120.236 121.223 0.005 0.000 2.056 300 L HA -0.183 4.155 4.340 -0.004 0.000 0.207 300 L C 2.655 179.528 176.870 0.006 0.000 1.078 300 L CA 1.721 56.598 54.840 0.061 0.000 0.749 300 L CB -0.485 41.677 42.059 0.171 0.000 0.901 300 L HN 0.658 nan 8.230 nan 0.000 0.433 301 E N 0.618 120.810 120.200 -0.013 0.000 2.058 301 E HA -0.273 4.075 4.350 -0.004 0.000 0.194 301 E C 2.310 178.869 176.600 -0.068 0.000 0.997 301 E CA 1.410 57.795 56.400 -0.025 0.000 0.801 301 E CB 0.027 29.706 29.700 -0.034 0.000 0.746 301 E HN 0.321 nan 8.360 nan 0.000 0.450 302 R N -0.267 120.163 120.500 -0.117 0.000 2.120 302 R HA -0.048 4.290 4.340 -0.004 0.000 0.234 302 R C 2.274 178.455 176.300 -0.198 0.000 1.123 302 R CA 1.048 57.056 56.100 -0.153 0.000 0.975 302 R CB -0.183 30.000 30.300 -0.195 0.000 0.866 302 R HN 0.226 nan 8.270 nan 0.000 0.446 303 A N -0.090 122.551 122.820 -0.298 0.000 2.119 303 A HA 0.140 4.458 4.320 -0.004 0.000 0.216 303 A C 1.486 178.849 177.584 -0.368 0.000 1.152 303 A CA 0.884 52.588 52.037 -0.554 0.000 0.708 303 A CB -0.192 18.104 19.000 -1.172 0.000 0.805 303 A HN 0.440 nan 8.150 nan 0.000 0.460 304 G N -2.860 105.875 108.800 -0.109 0.000 2.160 304 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.251 304 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.251 304 G C -0.302 174.778 174.900 0.300 0.000 1.008 304 G CA 0.335 45.479 45.100 0.074 0.000 0.724 304 G HN 0.361 nan 8.290 nan 0.000 0.514 305 W N 0.384 121.697 121.300 0.022 0.000 2.570 305 W HA 0.718 5.377 4.660 -0.002 0.000 0.337 305 W C 0.610 177.148 176.519 0.033 0.000 1.067 305 W CA -1.717 55.647 57.345 0.031 0.000 1.229 305 W CB 0.930 30.415 29.460 0.042 0.000 1.355 305 W HN 0.003 nan 8.180 nan 0.000 0.555 306 K N 1.723 122.256 120.400 0.223 0.000 2.098 306 K HA 0.297 4.615 4.320 -0.004 0.000 0.257 306 K C 1.245 177.936 176.600 0.151 0.000 0.999 306 K CA -0.659 55.712 56.287 0.140 0.000 0.924 306 K CB 1.357 33.904 32.500 0.077 0.000 1.028 306 K HN 0.311 nan 8.250 nan 0.000 0.466 307 I N 1.198 121.849 120.570 0.135 0.000 2.264 307 I HA -0.242 3.926 4.170 -0.004 0.000 0.248 307 I C 2.130 178.343 176.117 0.160 0.000 1.111 307 I CA 1.659 63.065 61.300 0.176 0.000 1.382 307 I CB -0.311 37.758 38.000 0.114 0.000 1.060 307 I HN 0.932 nan 8.210 nan 0.000 0.418 308 G N -0.016 108.840 108.800 0.094 0.000 2.470 308 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.220 308 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.220 308 G C 1.184 176.087 174.900 0.005 0.000 1.121 308 G CA 0.777 45.911 45.100 0.056 0.000 0.766 308 G HN 0.306 nan 8.290 nan 0.000 0.553 309 D N 0.135 120.517 120.400 -0.030 0.000 2.269 309 D HA 0.029 4.667 4.640 -0.004 0.000 0.208 309 D C 1.261 177.426 176.300 -0.224 0.000 0.963 309 D CA 0.081 53.983 54.000 -0.162 0.000 0.864 309 D CB 0.014 40.645 40.800 -0.282 0.000 0.936 309 D HN 0.244 nan 8.370 nan 0.000 0.505 310 L N 1.318 122.482 121.223 -0.098 0.000 2.453 310 L HA 0.042 4.380 4.340 -0.004 0.000 0.272 310 L C 1.297 178.118 176.870 -0.081 0.000 1.182 310 L CA 0.044 54.832 54.840 -0.086 0.000 0.858 310 L CB 0.812 42.904 42.059 0.056 0.000 1.120 310 L HN -0.190 nan 8.230 nan 0.000 0.474 311 D N 1.876 122.214 120.400 -0.102 0.000 2.380 311 D HA 0.208 4.846 4.640 -0.004 0.000 0.212 311 D C -0.156 176.102 176.300 -0.070 0.000 1.021 311 D CA 0.638 54.590 54.000 -0.080 0.000 0.884 311 D CB 0.950 41.699 40.800 -0.085 0.000 1.001 311 D HN 0.154 nan 8.370 nan 0.000 0.506 312 L N 0.352 121.530 121.223 -0.074 0.000 2.506 312 L HA 0.387 4.725 4.340 -0.004 0.000 0.257 312 L C -1.791 175.002 176.870 -0.127 0.000 0.964 312 L CA -0.690 54.096 54.840 -0.090 0.000 0.836 312 L CB 2.603 44.630 42.059 -0.054 0.000 1.384 312 L HN -0.338 nan 8.230 nan 0.000 0.410 313 V N 2.987 122.775 119.914 -0.210 0.000 2.686 313 V HA 0.552 4.670 4.120 -0.004 0.000 0.306 313 V C -0.998 174.958 176.094 -0.231 0.000 1.065 313 V CA -0.686 61.421 62.300 -0.321 0.000 0.894 313 V CB 1.949 33.314 31.823 -0.763 0.000 1.004 313 V HN 0.641 nan 8.190 nan 0.000 0.424 314 E N 3.313 123.426 120.200 -0.145 0.000 2.073 314 E HA 0.624 4.971 4.350 -0.004 0.000 0.269 314 E C -0.351 176.207 176.600 -0.070 0.000 0.917 314 E CA -0.260 56.092 56.400 -0.080 0.000 0.757 314 E CB 2.045 31.736 29.700 -0.015 0.000 1.111 314 E HN 0.786 nan 8.360 nan 0.000 0.410 315 A N 4.200 126.983 122.820 -0.062 0.000 2.258 315 A HA 0.298 4.616 4.320 -0.004 0.000 0.316 315 A C 0.178 177.790 177.584 0.046 0.000 1.279 315 A CA -0.757 51.298 52.037 0.031 0.000 0.876 315 A CB 0.284 19.352 19.000 0.113 0.000 1.170 315 A HN 0.495 nan 8.150 nan 0.000 0.520 316 N N 1.751 120.466 118.700 0.026 0.000 2.454 316 N HA 0.060 4.798 4.740 -0.004 0.000 0.254 316 N C -0.211 175.273 175.510 -0.042 0.000 1.228 316 N CA 0.613 53.647 53.050 -0.027 0.000 0.900 316 N CB 0.442 38.887 38.487 -0.069 0.000 1.089 316 N HN 0.619 nan 8.380 nan 0.000 0.449 317 E N 2.423 122.581 120.200 -0.070 0.000 2.490 317 E HA 0.244 4.592 4.350 -0.004 0.000 0.232 317 E C 0.331 176.823 176.600 -0.180 0.000 1.091 317 E CA -0.501 55.892 56.400 -0.012 0.000 1.050 317 E CB 0.361 30.139 29.700 0.129 0.000 1.342 317 E HN 0.686 nan 8.360 nan 0.000 0.454 318 A N 2.438 125.097 122.820 -0.268 0.000 1.865 318 A HA -0.080 4.238 4.320 -0.004 0.000 0.217 318 A C 0.354 177.493 177.584 -0.740 0.000 1.191 318 A CA 1.261 52.997 52.037 -0.502 0.000 0.623 318 A CB 0.030 18.888 19.000 -0.238 0.000 0.826 318 A HN 0.404 nan 8.150 nan 0.000 0.444 319 F N -4.179 115.765 119.950 -0.011 0.000 2.591 319 F HA 0.579 5.104 4.527 -0.005 0.000 0.309 319 F C 1.052 176.832 175.800 -0.033 0.000 1.098 319 F CA -0.517 57.491 58.000 0.014 0.000 0.937 319 F CB 1.520 40.513 39.000 -0.011 0.000 1.250 319 F HN 0.100 nan 8.300 nan 0.000 0.447 320 A N 1.956 124.875 122.820 0.166 0.000 1.927 320 A HA -0.181 4.137 4.320 -0.004 0.000 0.220 320 A C 2.262 179.719 177.584 -0.212 0.000 1.185 320 A CA 2.646 54.654 52.037 -0.048 0.000 0.639 320 A CB -1.142 17.941 19.000 0.138 0.000 0.820 320 A HN 0.966 nan 8.150 nan 0.000 0.451 321 A N 0.000 122.795 122.820 -0.042 0.000 1.865 321 A HA -0.242 4.076 4.320 -0.004 0.000 0.217 321 A C 2.161 179.650 177.584 -0.159 0.000 1.191 321 A CA 2.410 54.397 52.037 -0.084 0.000 0.623 321 A CB -0.706 18.267 19.000 -0.046 0.000 0.826 321 A HN 0.769 nan 8.150 nan 0.000 0.444 322 Q N -0.278 119.466 119.800 -0.094 0.000 2.123 322 Q HA 0.244 4.581 4.340 -0.004 0.000 0.199 322 Q C 1.894 177.767 176.000 -0.213 0.000 0.966 322 Q CA 1.941 57.659 55.803 -0.141 0.000 0.845 322 Q CB -1.002 27.725 28.738 -0.018 0.000 0.907 322 Q HN 0.466 nan 8.270 nan 0.000 0.439 323 A N 0.662 123.349 122.820 -0.221 0.000 1.908 323 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 323 A C 2.359 179.709 177.584 -0.390 0.000 1.181 323 A CA 1.560 53.430 52.037 -0.279 0.000 0.627 323 A CB -1.262 17.529 19.000 -0.349 0.000 0.818 323 A HN 0.623 nan 8.150 nan 0.000 0.445 324 C N -1.164 117.807 119.300 -0.549 0.000 2.429 324 C HA 0.066 4.524 4.460 -0.004 0.000 0.277 324 C C 3.335 178.127 174.990 -0.330 0.000 1.262 324 C CA 0.718 59.499 59.018 -0.395 0.000 1.733 324 C CB -1.402 26.142 27.740 -0.327 0.000 2.010 324 C HN 0.713 nan 8.230 nan 0.000 0.483 325 A N 0.260 122.796 122.820 -0.474 0.000 1.883 325 A HA -0.130 4.187 4.320 -0.004 0.000 0.217 325 A C 2.310 179.361 177.584 -0.889 0.000 1.186 325 A CA 2.243 53.714 52.037 -0.943 0.000 0.624 325 A CB -0.849 17.340 19.000 -1.351 0.000 0.822 325 A HN 0.360 nan 8.150 nan 0.000 0.444 326 V N 0.908 120.509 119.914 -0.523 0.000 2.295 326 V HA -0.270 3.848 4.120 -0.004 0.000 0.246 326 V C 2.308 178.257 176.094 -0.241 0.000 1.049 326 V CA 2.281 64.386 62.300 -0.325 0.000 1.024 326 V CB -0.938 30.821 31.823 -0.106 0.000 0.648 326 V HN 0.568 nan 8.190 nan 0.000 0.447 327 N N -0.107 118.551 118.700 -0.071 0.000 2.188 327 N HA -0.143 4.595 4.740 -0.004 0.000 0.184 327 N C 1.813 177.277 175.510 -0.076 0.000 1.018 327 N CA 1.159 54.268 53.050 0.098 0.000 0.858 327 N CB -0.303 38.334 38.487 0.249 0.000 0.989 327 N HN 0.462 nan 8.380 nan 0.000 0.426 328 K N 0.674 121.005 120.400 -0.114 0.000 2.097 328 K HA -0.105 4.213 4.320 -0.004 0.000 0.206 328 K C 1.580 178.172 176.600 -0.014 0.000 1.049 328 K CA 1.250 57.519 56.287 -0.029 0.000 0.933 328 K CB 0.050 32.577 32.500 0.045 0.000 0.717 328 K HN 0.141 nan 8.250 nan 0.000 0.442 329 D N 0.040 120.367 120.400 -0.123 0.000 2.162 329 D HA -0.088 4.550 4.640 -0.004 0.000 0.205 329 D C 1.912 178.120 176.300 -0.153 0.000 0.964 329 D CA 0.755 54.755 54.000 0.000 0.000 0.847 329 D CB 0.235 41.035 40.800 -0.000 0.000 0.988 329 D HN 0.190 nan 8.370 nan 0.000 0.480 330 L N 0.026 121.014 121.223 -0.393 0.000 2.109 330 L HA 0.056 4.394 4.340 -0.004 0.000 0.207 330 L C 1.903 178.508 176.870 -0.443 0.000 1.086 330 L CA 1.015 55.497 54.840 -0.596 0.000 0.760 330 L CB -0.354 40.895 42.059 -1.350 0.000 0.910 330 L HN 0.276 nan 8.230 nan 0.000 0.437 331 G N -0.557 108.030 108.800 -0.355 0.000 2.148 331 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.254 331 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.254 331 G C -0.079 174.834 174.900 0.021 0.000 0.981 331 G CA 0.155 45.194 45.100 -0.102 0.000 0.670 331 G HN 0.355 nan 8.290 nan 0.000 0.528 332 W N 0.533 121.851 121.300 0.030 0.000 2.123 332 W HA 0.558 5.215 4.660 -0.004 0.000 0.351 332 W C 0.176 176.713 176.519 0.029 0.000 1.292 332 W CA -2.060 55.302 57.345 0.029 0.000 1.263 332 W CB 0.193 29.673 29.460 0.032 0.000 1.165 332 W HN 0.122 nan 8.180 nan 0.000 0.590 333 D N 3.648 124.225 120.400 0.295 0.000 2.389 333 D HA 0.020 4.657 4.640 -0.004 0.000 0.263 333 D C -0.980 175.401 176.300 0.135 0.000 1.255 333 D CA -1.836 52.262 54.000 0.163 0.000 0.914 333 D CB 1.070 41.925 40.800 0.090 0.000 1.116 333 D HN 0.117 nan 8.370 nan 0.000 0.502 334 P HA -0.168 nan 4.420 nan 0.000 0.219 334 P C 1.207 178.530 177.300 0.039 0.000 1.146 334 P CA 0.902 64.075 63.100 0.122 0.000 0.808 334 P CB -0.010 31.779 31.700 0.149 0.000 0.779 335 S N 0.256 115.971 115.700 0.025 0.000 2.474 335 S HA -0.099 4.369 4.470 -0.004 0.000 0.235 335 S C 1.805 176.387 174.600 -0.031 0.000 0.997 335 S CA 0.677 58.875 58.200 -0.005 0.000 0.949 335 S CB -1.471 61.730 63.200 0.001 0.000 0.766 335 S HN 0.378 nan 8.310 nan 0.000 0.517 336 I N -0.860 119.682 120.570 -0.046 0.000 3.875 336 I HA 0.431 4.599 4.170 -0.004 0.000 0.329 336 I C -0.639 175.390 176.117 -0.146 0.000 1.295 336 I CA -0.417 60.832 61.300 -0.085 0.000 1.129 336 I CB 0.294 38.246 38.000 -0.080 0.000 1.008 336 I HN 0.003 nan 8.210 nan 0.000 0.413 337 V N 2.773 122.597 119.914 -0.149 0.000 2.417 337 V HA 0.348 4.466 4.120 -0.004 0.000 0.291 337 V C -0.034 175.999 176.094 -0.103 0.000 1.024 337 V CA -0.631 61.544 62.300 -0.208 0.000 0.861 337 V CB 0.937 32.615 31.823 -0.241 0.000 0.985 337 V HN 0.486 nan 8.190 nan 0.000 0.436 338 N N 2.724 121.371 118.700 -0.089 0.000 2.714 338 N HA -0.158 4.579 4.740 -0.004 0.000 0.252 338 N C 1.056 176.541 175.510 -0.040 0.000 1.014 338 N CA 0.879 53.906 53.050 -0.039 0.000 0.735 338 N CB -1.018 37.456 38.487 -0.022 0.000 0.924 338 N HN 0.483 nan 8.380 nan 0.000 0.540 339 V N -0.110 119.779 119.914 -0.043 0.000 2.370 339 V HA -0.266 3.852 4.120 -0.004 0.000 0.252 339 V C 1.574 177.644 176.094 -0.039 0.000 1.068 339 V CA 2.022 64.296 62.300 -0.044 0.000 1.061 339 V CB -0.121 31.677 31.823 -0.042 0.000 0.656 339 V HN 0.528 nan 8.190 nan 0.000 0.455 340 N N -0.015 118.684 118.700 -0.002 0.000 2.295 340 N HA 0.315 5.053 4.740 -0.004 0.000 0.221 340 N C 0.592 176.174 175.510 0.119 0.000 1.129 340 N CA 0.922 53.978 53.050 0.011 0.000 0.836 340 N CB 0.629 39.136 38.487 0.034 0.000 1.040 340 N HN 0.576 nan 8.380 nan 0.000 0.494 341 G N -1.022 107.806 108.800 0.047 0.000 2.756 341 G HA2 0.071 4.029 3.960 -0.004 0.000 0.678 341 G HA3 0.071 4.029 3.960 -0.004 0.000 0.678 341 G C -0.146 174.780 174.900 0.042 0.000 1.349 341 G CA -0.567 44.553 45.100 0.032 0.000 0.847 341 G HN 0.499 nan 8.290 nan 0.000 0.548 342 G N -2.345 106.460 108.800 0.008 0.000 3.086 342 G HA2 0.823 4.780 3.960 -0.004 0.000 0.282 342 G HA3 0.823 4.780 3.960 -0.004 0.000 0.282 342 G C 1.153 176.067 174.900 0.023 0.000 1.343 342 G CA 1.038 46.149 45.100 0.018 0.000 0.895 342 G HN 2.042 nan 8.290 nan 0.000 0.557 343 A N -0.722 122.103 122.820 0.009 0.000 2.024 343 A HA 0.005 4.323 4.320 -0.004 0.000 0.220 343 A C 2.308 179.939 177.584 0.078 0.000 1.164 343 A CA 1.555 53.597 52.037 0.008 0.000 0.643 343 A CB -0.629 18.298 19.000 -0.122 0.000 0.806 343 A HN 0.525 nan 8.150 nan 0.000 0.451 344 I N -0.482 120.134 120.570 0.077 0.000 2.194 344 I HA -0.344 3.824 4.170 -0.004 0.000 0.246 344 I C 2.902 179.093 176.117 0.124 0.000 1.093 344 I CA 1.365 62.735 61.300 0.118 0.000 1.355 344 I CB -0.259 37.806 38.000 0.109 0.000 1.046 344 I HN 0.392 nan 8.210 nan 0.000 0.413 345 A N 0.519 123.375 122.820 0.061 0.000 1.861 345 A HA -0.003 4.315 4.320 -0.004 0.000 0.212 345 A C 2.209 179.863 177.584 0.117 0.000 1.199 345 A CA 1.034 53.078 52.037 0.012 0.000 0.613 345 A CB -0.625 18.377 19.000 0.004 0.000 0.846 345 A HN 0.324 nan 8.150 nan 0.000 0.446 346 I N -0.973 119.674 120.570 0.128 0.000 2.617 346 I HA 0.206 4.374 4.170 -0.004 0.000 0.256 346 I C 1.263 177.502 176.117 0.203 0.000 1.167 346 I CA 0.986 62.350 61.300 0.106 0.000 1.469 346 I CB -0.270 37.706 38.000 -0.041 0.000 1.098 346 I HN 0.537 nan 8.210 nan 0.000 0.436 347 G N 0.171 109.112 108.800 0.235 0.000 2.497 347 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.686 347 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.686 347 G C -1.032 173.901 174.900 0.055 0.000 1.288 347 G CA -0.788 44.332 45.100 0.034 0.000 0.899 347 G HN 0.293 nan 8.290 nan 0.000 0.608 348 H N 1.292 120.277 119.070 -0.141 0.000 2.448 348 H HA 0.528 5.081 4.556 -0.004 0.000 0.237 348 H C -2.325 172.940 175.328 -0.105 0.000 1.391 348 H CA -2.014 53.969 56.048 -0.109 0.000 1.477 348 H CB 1.300 30.988 29.762 -0.124 0.000 1.520 348 H HN 0.407 nan 8.280 nan 0.000 0.502 349 P HA 0.061 nan 4.420 nan 0.000 0.268 349 P C 1.304 178.495 177.300 -0.182 0.000 1.541 349 P CA 0.001 63.025 63.100 -0.126 0.000 1.093 349 P CB 0.143 31.813 31.700 -0.051 0.000 1.551 350 I N 2.367 122.728 120.570 -0.349 0.000 2.132 350 I HA -0.345 3.823 4.170 -0.004 0.000 0.238 350 I C 2.470 178.498 176.117 -0.149 0.000 1.012 350 I CA 2.394 63.462 61.300 -0.387 0.000 1.288 350 I CB -1.475 36.336 38.000 -0.314 0.000 0.997 350 I HN 0.298 nan 8.210 nan 0.000 0.402 351 G N -0.442 108.295 108.800 -0.105 0.000 2.484 351 G HA2 0.017 3.975 3.960 -0.004 0.000 0.218 351 G HA3 0.017 3.975 3.960 -0.004 0.000 0.218 351 G C 1.656 176.527 174.900 -0.048 0.000 1.130 351 G CA 0.703 45.767 45.100 -0.060 0.000 0.784 351 G HN 0.566 nan 8.290 nan 0.000 0.543 352 A N 0.247 123.037 122.820 -0.051 0.000 2.132 352 A HA 0.319 4.637 4.320 -0.004 0.000 0.213 352 A C 2.493 180.076 177.584 -0.002 0.000 1.154 352 A CA 1.383 53.399 52.037 -0.035 0.000 0.753 352 A CB -0.120 18.853 19.000 -0.045 0.000 0.826 352 A HN 0.214 nan 8.150 nan 0.000 0.469 353 S N 0.088 115.808 115.700 0.032 0.000 2.399 353 S HA -0.081 4.387 4.470 -0.004 0.000 0.231 353 S C 2.027 176.664 174.600 0.062 0.000 1.022 353 S CA 1.116 59.371 58.200 0.091 0.000 0.983 353 S CB -0.410 62.951 63.200 0.269 0.000 0.803 353 S HN 0.748 nan 8.310 nan 0.000 0.480 354 G N 1.201 110.031 108.800 0.050 0.000 2.418 354 G HA2 -0.072 3.885 3.960 -0.004 0.000 0.217 354 G HA3 -0.072 3.885 3.960 -0.004 0.000 0.217 354 G C 1.483 176.397 174.900 0.022 0.000 1.158 354 G CA 0.877 46.000 45.100 0.038 0.000 0.771 354 G HN 0.580 nan 8.290 nan 0.000 0.545 355 A N 0.081 122.906 122.820 0.007 0.000 1.970 355 A HA 0.152 4.470 4.320 -0.004 0.000 0.216 355 A C 2.357 179.954 177.584 0.022 0.000 1.170 355 A CA 1.329 53.368 52.037 0.004 0.000 0.645 355 A CB -0.326 18.664 19.000 -0.017 0.000 0.816 355 A HN 0.219 nan 8.150 nan 0.000 0.447 356 R N 0.752 121.263 120.500 0.019 0.000 2.083 356 R HA -0.146 4.192 4.340 -0.004 0.000 0.237 356 R C 1.994 178.312 176.300 0.030 0.000 1.137 356 R CA 2.088 58.199 56.100 0.018 0.000 0.951 356 R CB -0.633 29.671 30.300 0.007 0.000 0.851 356 R HN 0.756 nan 8.270 nan 0.000 0.434 357 I N -1.431 119.159 120.570 0.032 0.000 2.876 357 I HA -0.086 4.082 4.170 -0.004 0.000 0.264 357 I C 2.112 178.259 176.117 0.049 0.000 1.204 357 I CA 0.602 61.925 61.300 0.038 0.000 1.485 357 I CB -0.283 37.733 38.000 0.028 0.000 1.103 357 I HN -0.009 nan 8.210 nan 0.000 0.446 358 L N 1.997 123.247 121.223 0.046 0.000 2.046 358 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 358 L C 2.268 179.179 176.870 0.069 0.000 1.077 358 L CA 1.841 56.708 54.840 0.045 0.000 0.747 358 L CB -1.091 40.984 42.059 0.028 0.000 0.896 358 L HN 0.289 nan 8.230 nan 0.000 0.432 359 N N -1.179 117.584 118.700 0.105 0.000 2.084 359 N HA -0.172 4.566 4.740 -0.004 0.000 0.190 359 N C 1.585 177.270 175.510 0.291 0.000 1.030 359 N CA 2.053 55.235 53.050 0.221 0.000 0.849 359 N CB -0.113 38.500 38.487 0.210 0.000 1.012 359 N HN 0.432 nan 8.380 nan 0.000 0.423 360 T N 2.316 116.984 114.554 0.190 0.000 2.684 360 T HA -0.153 4.195 4.350 -0.004 0.000 0.267 360 T C 2.029 176.831 174.700 0.171 0.000 1.036 360 T CA 0.806 63.028 62.100 0.204 0.000 1.148 360 T CB -0.436 68.523 68.868 0.152 0.000 0.863 360 T HN 0.131 nan 8.240 nan 0.000 0.436 361 L N 1.119 122.404 121.223 0.102 0.000 1.970 361 L HA -0.059 4.279 4.340 -0.004 0.000 0.212 361 L C 2.251 179.147 176.870 0.043 0.000 1.071 361 L CA 1.711 56.586 54.840 0.058 0.000 0.751 361 L CB -0.770 41.309 42.059 0.034 0.000 0.889 361 L HN 0.243 nan 8.230 nan 0.000 0.432 362 L N -1.608 119.621 121.223 0.010 0.000 2.043 362 L HA -0.253 4.085 4.340 -0.004 0.000 0.212 362 L C 2.375 179.157 176.870 -0.147 0.000 1.075 362 L CA 1.549 56.326 54.840 -0.106 0.000 0.752 362 L CB -0.623 41.300 42.059 -0.226 0.000 0.891 362 L HN 0.240 nan 8.230 nan 0.000 0.432 363 F N -0.441 119.531 119.950 0.038 0.000 2.473 363 F HA -0.077 4.448 4.527 -0.004 0.000 0.294 363 F C 2.548 178.364 175.800 0.027 0.000 1.103 363 F CA 0.786 58.808 58.000 0.037 0.000 1.442 363 F CB -0.097 38.935 39.000 0.054 0.000 1.097 363 F HN 0.003 nan 8.300 nan 0.000 0.547 364 E N 0.520 120.830 120.200 0.184 0.000 2.072 364 E HA -0.173 4.175 4.350 -0.004 0.000 0.190 364 E C 2.164 178.790 176.600 0.044 0.000 0.982 364 E CA 1.396 57.850 56.400 0.090 0.000 0.803 364 E CB -0.264 29.476 29.700 0.065 0.000 0.755 364 E HN 0.303 nan 8.360 nan 0.000 0.453 365 M N 0.286 119.901 119.600 0.026 0.000 2.088 365 M HA -0.263 4.215 4.480 -0.004 0.000 0.256 365 M C 2.432 178.731 176.300 -0.002 0.000 1.071 365 M CA 2.183 57.483 55.300 -0.000 0.000 1.097 365 M CB -0.393 32.200 32.600 -0.011 0.000 1.315 365 M HN 0.035 nan 8.290 nan 0.000 0.406 366 K N 0.550 120.945 120.400 -0.008 0.000 2.009 366 K HA -0.244 4.074 4.320 -0.004 0.000 0.210 366 K C 2.091 178.706 176.600 0.025 0.000 1.049 366 K CA 2.028 58.315 56.287 0.000 0.000 0.929 366 K CB -0.233 32.262 32.500 -0.009 0.000 0.714 366 K HN 0.337 nan 8.250 nan 0.000 0.440 367 R N 1.056 121.586 120.500 0.049 0.000 2.096 367 R HA -0.150 4.188 4.340 -0.004 0.000 0.235 367 R C 2.067 178.375 176.300 0.015 0.000 1.127 367 R CA 1.874 57.998 56.100 0.040 0.000 0.968 367 R CB -0.326 30.005 30.300 0.051 0.000 0.861 367 R HN 0.278 nan 8.270 nan 0.000 0.440 368 R N -0.596 119.908 120.500 0.007 0.000 2.300 368 R HA 0.212 4.550 4.340 -0.004 0.000 0.199 368 R C 0.829 177.123 176.300 -0.009 0.000 0.920 368 R CA 0.597 56.694 56.100 -0.005 0.000 1.046 368 R CB 0.134 30.426 30.300 -0.012 0.000 0.984 368 R HN 0.307 nan 8.270 nan 0.000 0.493 369 G N 0.659 109.455 108.800 -0.006 0.000 2.176 369 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.252 369 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.252 369 G C 0.199 175.088 174.900 -0.019 0.000 1.024 369 G CA 0.102 45.196 45.100 -0.011 0.000 0.755 369 G HN 0.699 nan 8.290 nan 0.000 0.507 370 A N -0.574 122.234 122.820 -0.021 0.000 2.440 370 A HA 0.697 5.014 4.320 -0.004 0.000 0.251 370 A C 1.343 178.907 177.584 -0.032 0.000 1.089 370 A CA 0.642 52.660 52.037 -0.033 0.000 0.779 370 A CB 0.302 19.282 19.000 -0.034 0.000 1.022 370 A HN 0.537 nan 8.150 nan 0.000 0.492 371 R N 0.940 121.408 120.500 -0.053 0.000 2.128 371 R HA 0.094 4.431 4.340 -0.004 0.000 0.211 371 R C -0.130 176.133 176.300 -0.062 0.000 1.067 371 R CA 0.794 56.862 56.100 -0.052 0.000 1.010 371 R CB 0.095 30.350 30.300 -0.075 0.000 0.922 371 R HN 0.611 nan 8.270 nan 0.000 0.457 372 K N 0.629 120.948 120.400 -0.134 0.000 2.426 372 K HA 0.432 4.749 4.320 -0.004 0.000 0.254 372 K C -0.810 175.756 176.600 -0.057 0.000 0.936 372 K CA -0.458 55.699 56.287 -0.216 0.000 0.801 372 K CB 2.368 34.414 32.500 -0.757 0.000 1.139 372 K HN 0.102 nan 8.250 nan 0.000 0.424 373 G N 1.838 110.724 108.800 0.142 0.000 2.605 373 G HA2 0.772 4.730 3.960 -0.004 0.000 0.296 373 G HA3 0.772 4.730 3.960 -0.004 0.000 0.296 373 G C -1.842 173.196 174.900 0.230 0.000 1.304 373 G CA -0.672 44.509 45.100 0.135 0.000 0.941 373 G HN 0.484 nan 8.290 nan 0.000 0.475 374 L N 0.432 121.726 121.223 0.118 0.000 2.562 374 L HA 0.767 5.104 4.340 -0.004 0.000 0.266 374 L C -0.268 176.630 176.870 0.046 0.000 0.949 374 L CA -0.671 54.247 54.840 0.129 0.000 0.879 374 L CB 1.726 43.898 42.059 0.188 0.000 1.278 374 L HN 0.838 nan 8.230 nan 0.000 0.404 375 A N 2.991 125.855 122.820 0.073 0.000 2.312 375 A HA 0.858 5.176 4.320 -0.004 0.000 0.326 375 A C -0.419 177.222 177.584 0.095 0.000 1.172 375 A CA -0.330 51.741 52.037 0.058 0.000 0.821 375 A CB 1.675 20.709 19.000 0.056 0.000 1.166 375 A HN 0.655 nan 8.150 nan 0.000 0.493 376 T N 1.116 115.725 114.554 0.092 0.000 2.942 376 T HA 0.588 4.935 4.350 -0.004 0.000 0.327 376 T C -1.753 173.007 174.700 0.099 0.000 1.360 376 T CA -0.302 61.872 62.100 0.124 0.000 1.055 376 T CB 0.479 69.462 68.868 0.192 0.000 1.261 376 T HN 0.581 nan 8.240 nan 0.000 0.485 377 L N 3.119 124.400 121.223 0.097 0.000 2.409 377 L HA 0.692 5.030 4.340 -0.004 0.000 0.262 377 L C 0.442 177.362 176.870 0.083 0.000 0.992 377 L CA -0.923 53.962 54.840 0.077 0.000 0.817 377 L CB 1.863 43.970 42.059 0.080 0.000 1.350 377 L HN 0.961 nan 8.230 nan 0.000 0.411 378 C N 0.873 120.215 119.300 0.070 0.000 2.500 378 C HA 0.825 5.283 4.460 -0.004 0.000 0.367 378 C C 0.015 175.065 174.990 0.100 0.000 1.283 378 C CA -0.854 58.212 59.018 0.081 0.000 2.456 378 C CB -0.002 27.783 27.740 0.076 0.000 2.457 378 C HN 0.654 nan 8.230 nan 0.000 0.632 379 I N 1.383 122.016 120.570 0.104 0.000 2.607 379 I HA 0.458 4.626 4.170 -0.004 0.000 0.290 379 I C 0.858 177.041 176.117 0.111 0.000 1.129 379 I CA -0.304 61.060 61.300 0.107 0.000 1.042 379 I CB 1.542 39.602 38.000 0.100 0.000 1.242 379 I HN 1.073 nan 8.210 nan 0.000 0.421 380 G N 2.802 111.665 108.800 0.105 0.000 2.474 380 G HA2 0.334 4.292 3.960 -0.004 0.000 0.233 380 G HA3 0.334 4.292 3.960 -0.004 0.000 0.233 380 G C 1.039 176.016 174.900 0.128 0.000 1.278 380 G CA 0.653 45.814 45.100 0.102 0.000 0.861 380 G HN 1.299 nan 8.290 nan 0.000 0.567 381 G N -0.044 108.862 108.800 0.177 0.000 2.189 381 G HA2 0.234 4.191 3.960 -0.004 0.000 0.267 381 G HA3 0.234 4.191 3.960 -0.004 0.000 0.267 381 G C 1.211 176.249 174.900 0.230 0.000 0.975 381 G CA 0.965 46.247 45.100 0.303 0.000 0.644 381 G HN 2.792 nan 8.290 nan 0.000 0.537 382 G N -1.380 107.515 108.800 0.159 0.000 2.742 382 G HA2 0.150 4.108 3.960 -0.004 0.000 0.257 382 G HA3 0.150 4.108 3.960 -0.004 0.000 0.257 382 G C -0.166 174.788 174.900 0.091 0.000 1.143 382 G CA 0.699 45.867 45.100 0.113 0.000 1.064 382 G HN 1.209 nan 8.290 nan 0.000 0.529 383 M N -0.786 118.870 119.600 0.093 0.000 2.664 383 M HA 0.756 5.233 4.480 -0.004 0.000 0.279 383 M C 0.414 176.765 176.300 0.085 0.000 1.275 383 M CA -0.319 55.032 55.300 0.085 0.000 0.829 383 M CB 2.381 35.038 32.600 0.094 0.000 1.727 383 M HN 0.676 nan 8.290 nan 0.000 0.459 384 G N -0.023 108.827 108.800 0.084 0.000 2.680 384 G HA2 0.750 4.707 3.960 -0.004 0.000 0.290 384 G HA3 0.750 4.707 3.960 -0.004 0.000 0.290 384 G C -2.236 172.732 174.900 0.114 0.000 1.355 384 G CA -0.669 44.486 45.100 0.092 0.000 0.903 384 G HN 0.577 nan 8.290 nan 0.000 0.474 385 V N -0.591 119.401 119.914 0.129 0.000 2.841 385 V HA 0.907 5.025 4.120 -0.004 0.000 0.310 385 V C -0.680 175.514 176.094 0.166 0.000 1.090 385 V CA -0.025 62.379 62.300 0.173 0.000 0.930 385 V CB 1.639 33.573 31.823 0.185 0.000 1.014 385 V HN 1.789 nan 8.190 nan 0.000 0.425 386 A N 6.635 129.572 122.820 0.195 0.000 2.572 386 A HA 0.936 5.254 4.320 -0.004 0.000 0.295 386 A C -1.154 176.553 177.584 0.204 0.000 1.072 386 A CA -0.605 51.536 52.037 0.173 0.000 0.691 386 A CB 2.085 21.176 19.000 0.151 0.000 1.291 386 A HN 1.305 nan 8.150 nan 0.000 0.404 387 M N 1.478 121.179 119.600 0.168 0.000 2.326 387 M HA 0.556 5.033 4.480 -0.004 0.000 0.292 387 M C -1.847 174.520 176.300 0.112 0.000 1.081 387 M CA -0.229 55.166 55.300 0.159 0.000 0.919 387 M CB 1.625 34.306 32.600 0.136 0.000 1.634 387 M HN 0.703 nan 8.290 nan 0.000 0.451 388 C N 5.297 124.628 119.300 0.052 0.000 2.319 388 C HA 0.731 5.189 4.460 -0.004 0.000 0.335 388 C C -0.459 174.550 174.990 0.032 0.000 1.274 388 C CA -0.773 58.254 59.018 0.014 0.000 1.806 388 C CB 0.451 28.010 27.740 -0.302 0.000 2.329 388 C HN 0.626 nan 8.230 nan 0.000 0.524 389 I N 2.756 123.433 120.570 0.178 0.000 2.545 389 I HA 0.494 4.661 4.170 -0.004 0.000 0.292 389 I C -0.127 176.179 176.117 0.315 0.000 1.040 389 I CA -0.373 61.029 61.300 0.170 0.000 1.068 389 I CB 1.575 39.637 38.000 0.103 0.000 1.251 389 I HN 0.725 nan 8.210 nan 0.000 0.424 390 E N 2.935 123.289 120.200 0.255 0.000 2.238 390 E HA 0.456 4.804 4.350 -0.004 0.000 0.267 390 E C -0.422 176.250 176.600 0.120 0.000 0.887 390 E CA -0.513 56.039 56.400 0.253 0.000 0.769 390 E CB 1.790 31.696 29.700 0.343 0.000 1.187 390 E HN 0.668 nan 8.360 nan 0.000 0.416 391 S N 4.303 120.047 115.700 0.074 0.000 2.564 391 S HA 0.211 4.678 4.470 -0.004 0.000 0.278 391 S C 0.427 175.048 174.600 0.036 0.000 1.333 391 S CA -0.797 57.423 58.200 0.034 0.000 1.048 391 S CB 0.438 63.645 63.200 0.011 0.000 0.900 391 S HN 0.410 nan 8.310 nan 0.000 0.505 392 L N 0.000 121.236 121.223 0.021 0.000 2.949 392 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 392 L CA 0.000 54.852 54.840 0.020 0.000 0.813 392 L CB 0.000 42.067 42.059 0.013 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502