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 2p9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALSAKLTLDK VDLKGKRVIM RVDFNVPMKN NQITNNQRIK AAIPSIKHCL DATA SEQUENCE DNGAKSVVLM SHLGRPDGIP MPDKYSLEPV ADELKSLLNK DVIFLKDCVG DATA SEQUENCE PEVEQACANP DNGSIILLEN LRFHVEEEGK GKDSSGKKIS ADPAKVEAFR DATA SEQUENCE ASLSKLGDVY VNDAFGTAHR AHSSMVGVNL PQKASGFLMK KELDYFSKAL DATA SEQUENCE EKPERPFLAI LGGAKVKDKI QLIKNMLDKV NFMIIGGGMA YTFLKELKNM DATA SEQUENCE QIGASLFDEE GATIVKEIME KAEKNGVKIV FPVDFVTGDK FDENAKVGQA DATA SEQUENCE TIESGIPSGW MGLDCGPESI KINAQIVAQA KLIVWNGPIG VFEWDAFAKG DATA SEQUENCE TKALMDEVVK ATSNGCVTII GGXXXXXXXX XXXXEDKVSH VSTGGGASLE DATA SEQUENCE LLEGKILPGV EALSNM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 L N -1.549 119.673 121.223 -0.001 0.000 2.221 2 L HA 0.269 4.610 4.340 0.002 0.000 0.202 2 L C 1.627 178.493 176.870 -0.006 0.000 1.074 2 L CA 1.733 56.570 54.840 -0.004 0.000 0.795 2 L CB -0.403 41.639 42.059 -0.030 0.000 0.960 2 L HN 0.741 nan 8.230 nan 0.000 0.458 3 S N 0.092 115.784 115.700 -0.013 0.000 2.942 3 S HA 0.436 4.907 4.470 0.002 0.000 0.244 3 S C 1.178 175.777 174.600 -0.001 0.000 1.011 3 S CA 0.111 58.305 58.200 -0.011 0.000 1.102 3 S CB 0.134 63.324 63.200 -0.018 0.000 0.812 3 S HN 0.527 nan 8.310 nan 0.000 0.486 4 A N 1.028 123.852 122.820 0.007 0.000 2.013 4 A HA 0.347 4.668 4.320 0.002 0.000 0.204 4 A C 0.771 178.365 177.584 0.018 0.000 1.262 4 A CA 0.075 52.119 52.037 0.012 0.000 0.800 4 A CB 0.210 19.218 19.000 0.014 0.000 0.909 4 A HN 0.341 nan 8.150 nan 0.000 0.472 5 K N 0.678 121.092 120.400 0.024 0.000 2.172 5 K HA 0.429 4.750 4.320 0.002 0.000 0.276 5 K C -0.565 176.052 176.600 0.028 0.000 1.013 5 K CA -0.666 55.639 56.287 0.031 0.000 0.913 5 K CB 1.739 34.265 32.500 0.043 0.000 1.055 5 K HN 0.258 nan 8.250 nan 0.000 0.461 6 L N 2.180 123.421 121.223 0.029 0.000 2.492 6 L HA 0.071 4.412 4.340 0.002 0.000 0.280 6 L C 0.203 177.086 176.870 0.022 0.000 1.240 6 L CA 0.994 55.849 54.840 0.025 0.000 0.831 6 L CB 0.409 42.485 42.059 0.028 0.000 1.100 6 L HN 0.889 nan 8.230 nan 0.000 0.505 7 T N 0.745 115.310 114.554 0.018 0.000 2.883 7 T HA 0.329 4.680 4.350 0.002 0.000 0.296 7 T C 1.093 175.787 174.700 -0.009 0.000 1.117 7 T CA -0.751 61.355 62.100 0.009 0.000 1.006 7 T CB 0.678 69.569 68.868 0.039 0.000 1.191 7 T HN 0.597 nan 8.240 nan 0.000 0.508 8 L N 1.106 122.284 121.223 -0.074 0.000 1.976 8 L HA -0.206 4.136 4.340 0.002 0.000 0.223 8 L C 2.814 179.667 176.870 -0.028 0.000 1.081 8 L CA 2.715 57.465 54.840 -0.150 0.000 0.784 8 L CB -0.542 41.209 42.059 -0.513 0.000 0.896 8 L HN 0.982 nan 8.230 nan 0.000 0.438 9 D N -0.721 119.705 120.400 0.042 0.000 2.265 9 D HA -0.234 4.407 4.640 0.002 0.000 0.208 9 D C 1.373 177.747 176.300 0.123 0.000 0.977 9 D CA 1.068 55.149 54.000 0.136 0.000 0.871 9 D CB -0.243 40.642 40.800 0.142 0.000 0.925 9 D HN 0.219 nan 8.370 nan 0.000 0.485 10 K N 0.502 120.947 120.400 0.075 0.000 2.437 10 K HA 0.210 4.531 4.320 0.002 0.000 0.198 10 K C -0.151 176.481 176.600 0.053 0.000 1.024 10 K CA -0.204 56.117 56.287 0.057 0.000 1.148 10 K CB 0.800 33.322 32.500 0.038 0.000 0.860 10 K HN 0.136 nan 8.250 nan 0.000 0.515 11 V N 1.305 121.259 119.914 0.067 0.000 2.667 11 V HA 0.203 4.324 4.120 0.002 0.000 0.308 11 V C -0.503 175.632 176.094 0.068 0.000 1.048 11 V CA -1.087 61.246 62.300 0.056 0.000 0.928 11 V CB 2.153 33.999 31.823 0.039 0.000 1.004 11 V HN 0.026 nan 8.190 nan 0.000 0.444 12 D N 3.368 123.796 120.400 0.046 0.000 2.313 12 D HA 0.398 5.040 4.640 0.002 0.000 0.239 12 D C 0.499 176.818 176.300 0.032 0.000 1.142 12 D CA -0.017 54.007 54.000 0.039 0.000 0.847 12 D CB 1.605 42.421 40.800 0.026 0.000 1.082 12 D HN 0.341 nan 8.370 nan 0.000 0.480 13 L N 1.510 122.752 121.223 0.031 0.000 2.640 13 L HA 0.097 4.439 4.340 0.002 0.000 0.230 13 L C 0.936 177.810 176.870 0.006 0.000 1.123 13 L CA -0.122 54.730 54.840 0.020 0.000 0.900 13 L CB 0.047 42.123 42.059 0.028 0.000 1.146 13 L HN 0.026 nan 8.230 nan 0.000 0.484 14 K N 1.716 122.118 120.400 0.004 0.000 2.473 14 K HA 0.002 4.323 4.320 0.002 0.000 0.277 14 K C 1.265 177.865 176.600 0.001 0.000 1.052 14 K CA 1.037 57.324 56.287 -0.001 0.000 1.114 14 K CB 0.127 32.627 32.500 0.000 0.000 0.869 14 K HN 0.347 nan 8.250 nan 0.000 0.481 15 G N 3.212 112.012 108.800 -0.001 0.000 2.205 15 G HA2 -0.345 3.616 3.960 0.002 0.000 0.269 15 G HA3 -0.345 3.616 3.960 0.002 0.000 0.269 15 G C 0.023 174.923 174.900 0.001 0.000 0.977 15 G CA 0.635 45.735 45.100 -0.000 0.000 0.652 15 G HN 0.561 nan 8.290 nan 0.000 0.539 16 K N 0.246 120.647 120.400 0.002 0.000 2.205 16 K HA 0.487 4.808 4.320 0.002 0.000 0.279 16 K C 0.340 176.940 176.600 0.000 0.000 1.027 16 K CA -0.642 55.647 56.287 0.003 0.000 0.932 16 K CB 0.805 33.309 32.500 0.007 0.000 1.032 16 K HN 0.237 nan 8.250 nan 0.000 0.466 17 R N 1.469 121.969 120.500 -0.000 0.000 2.202 17 R HA 0.213 4.554 4.340 0.002 0.000 0.334 17 R C -0.548 175.750 176.300 -0.004 0.000 1.036 17 R CA -0.551 55.547 56.100 -0.003 0.000 0.878 17 R CB 0.768 31.066 30.300 -0.005 0.000 1.067 17 R HN 0.225 nan 8.270 nan 0.000 0.457 18 V N 4.872 124.778 119.914 -0.012 0.000 2.465 18 V HA 0.230 4.351 4.120 0.002 0.000 0.279 18 V C -0.052 176.023 176.094 -0.031 0.000 1.045 18 V CA -0.678 61.607 62.300 -0.025 0.000 0.938 18 V CB 1.252 33.050 31.823 -0.042 0.000 0.986 18 V HN 0.566 nan 8.190 nan 0.000 0.467 19 I N 6.333 126.888 120.570 -0.024 0.000 2.330 19 I HA 0.526 4.697 4.170 0.002 0.000 0.289 19 I C -0.379 175.685 176.117 -0.090 0.000 1.001 19 I CA -0.266 61.025 61.300 -0.016 0.000 1.193 19 I CB 0.961 38.993 38.000 0.052 0.000 1.345 19 I HN 0.719 nan 8.210 nan 0.000 0.461 20 M N 7.201 126.724 119.600 -0.128 0.000 2.311 20 M HA 0.506 4.987 4.480 0.002 0.000 0.325 20 M C -0.934 175.249 176.300 -0.196 0.000 1.061 20 M CA -0.853 54.309 55.300 -0.231 0.000 0.957 20 M CB 1.238 33.715 32.600 -0.205 0.000 1.646 20 M HN 0.484 nan 8.290 nan 0.000 0.434 21 R N 4.404 124.766 120.500 -0.229 0.000 2.207 21 R HA 0.544 4.886 4.340 0.002 0.000 0.334 21 R C -1.223 174.971 176.300 -0.177 0.000 1.013 21 R CA -0.125 55.903 56.100 -0.119 0.000 0.858 21 R CB 0.289 30.606 30.300 0.027 0.000 1.094 21 R HN 0.671 nan 8.270 nan 0.000 0.457 22 V N 0.166 119.922 119.914 -0.263 0.000 3.229 22 V HA 0.560 4.681 4.120 0.002 0.000 0.310 22 V C -0.512 175.397 176.094 -0.309 0.000 1.206 22 V CA -0.997 61.095 62.300 -0.347 0.000 1.051 22 V CB 2.048 33.495 31.823 -0.628 0.000 1.183 22 V HN 0.581 nan 8.190 nan 0.000 0.466 23 D N 0.134 120.392 120.400 -0.236 0.000 2.485 23 D HA 0.427 5.068 4.640 0.002 0.000 0.229 23 D C -0.467 175.901 176.300 0.113 0.000 1.101 23 D CA -0.381 53.579 54.000 -0.066 0.000 0.906 23 D CB 0.379 41.204 40.800 0.040 0.000 1.019 23 D HN 0.412 nan 8.370 nan 0.000 0.516 24 F N 1.595 121.499 119.950 -0.076 0.000 2.654 24 F HA 0.255 4.783 4.527 0.002 0.000 0.303 24 F C 1.079 176.820 175.800 -0.099 0.000 1.099 24 F CA -0.750 57.212 58.000 -0.062 0.000 1.270 24 F CB -0.783 38.196 39.000 -0.035 0.000 1.024 24 F HN 0.282 nan 8.300 nan 0.000 0.548 25 N N 2.035 120.730 118.700 -0.008 0.000 2.892 25 N HA 0.103 4.845 4.740 0.002 0.000 0.300 25 N C -0.229 175.282 175.510 0.003 0.000 1.211 25 N CA 0.080 53.067 53.050 -0.106 0.000 1.158 25 N CB -0.087 38.198 38.487 -0.337 0.000 1.455 25 N HN 0.072 nan 8.380 nan 0.000 0.524 26 V N 0.441 120.373 119.914 0.031 0.000 2.863 26 V HA 0.701 4.823 4.120 0.002 0.000 0.307 26 V C -2.241 173.876 176.094 0.038 0.000 1.061 26 V CA -2.290 60.028 62.300 0.030 0.000 1.024 26 V CB 1.040 32.865 31.823 0.003 0.000 1.049 26 V HN 0.240 nan 8.190 nan 0.000 0.471 27 P HA 0.312 nan 4.420 nan 0.000 0.270 27 P C -0.562 176.764 177.300 0.043 0.000 1.242 27 P CA 0.433 63.561 63.100 0.046 0.000 0.768 27 P CB 0.199 31.921 31.700 0.037 0.000 0.820 28 M N 3.438 123.077 119.600 0.065 0.000 2.321 28 M HA 0.387 4.869 4.480 0.002 0.000 0.315 28 M C -0.204 176.131 176.300 0.058 0.000 1.052 28 M CA -0.799 54.536 55.300 0.058 0.000 0.936 28 M CB 2.422 35.072 32.600 0.083 0.000 1.639 28 M HN 0.031 nan 8.290 nan 0.000 0.433 29 K N 2.688 123.108 120.400 0.033 0.000 2.604 29 K HA 0.342 4.663 4.320 0.002 0.000 0.247 29 K C -0.652 175.954 176.600 0.009 0.000 0.956 29 K CA 0.020 56.322 56.287 0.026 0.000 0.896 29 K CB 0.422 32.936 32.500 0.022 0.000 1.131 29 K HN 0.639 nan 8.250 nan 0.000 0.440 30 N N 3.538 122.239 118.700 0.000 0.000 2.699 30 N HA -0.206 4.535 4.740 0.002 0.000 0.257 30 N C -1.172 174.330 175.510 -0.014 0.000 1.077 30 N CA 1.100 54.142 53.050 -0.013 0.000 0.702 30 N CB -1.296 37.184 38.487 -0.011 0.000 0.886 30 N HN 0.846 nan 8.380 nan 0.000 0.549 31 N N -1.146 117.547 118.700 -0.012 0.000 2.678 31 N HA -0.271 4.470 4.740 0.002 0.000 0.249 31 N C -1.015 174.483 175.510 -0.020 0.000 1.119 31 N CA 1.642 54.684 53.050 -0.014 0.000 0.718 31 N CB -0.650 37.823 38.487 -0.022 0.000 1.060 31 N HN 0.752 nan 8.380 nan 0.000 0.552 32 Q N -0.177 119.616 119.800 -0.012 0.000 2.321 32 Q HA 0.490 4.831 4.340 0.002 0.000 0.270 32 Q C -0.287 175.706 176.000 -0.012 0.000 1.032 32 Q CA -0.704 55.088 55.803 -0.018 0.000 0.784 32 Q CB 1.932 30.662 28.738 -0.014 0.000 1.264 32 Q HN 0.265 nan 8.270 nan 0.000 0.448 33 I N 2.190 122.746 120.570 -0.025 0.000 2.517 33 I HA -0.048 4.123 4.170 0.002 0.000 0.285 33 I C 1.557 177.666 176.117 -0.014 0.000 1.106 33 I CA 0.386 61.672 61.300 -0.024 0.000 1.402 33 I CB 0.830 38.800 38.000 -0.050 0.000 1.399 33 I HN 0.811 nan 8.210 nan 0.000 0.535 34 T N 1.788 116.341 114.554 -0.001 0.000 3.057 34 T HA 0.055 4.407 4.350 0.002 0.000 0.254 34 T C 0.624 175.326 174.700 0.003 0.000 1.094 34 T CA 0.112 62.215 62.100 0.004 0.000 1.088 34 T CB 0.036 68.912 68.868 0.014 0.000 0.934 34 T HN 0.523 nan 8.240 nan 0.000 0.497 35 N N 1.560 120.260 118.700 0.001 0.000 2.599 35 N HA 0.170 4.911 4.740 0.002 0.000 0.283 35 N C -0.812 174.693 175.510 -0.008 0.000 1.160 35 N CA -0.455 52.596 53.050 0.001 0.000 0.869 35 N CB 1.135 39.630 38.487 0.013 0.000 1.448 35 N HN 0.599 nan 8.380 nan 0.000 0.535 36 N N 1.924 120.613 118.700 -0.019 0.000 2.295 36 N HA -0.023 4.719 4.740 0.002 0.000 0.221 36 N C 0.894 176.392 175.510 -0.020 0.000 1.129 36 N CA -0.282 52.746 53.050 -0.037 0.000 0.836 36 N CB 0.542 38.995 38.487 -0.056 0.000 1.040 36 N HN 0.289 nan 8.380 nan 0.000 0.494 37 Q N 1.801 121.603 119.800 0.003 0.000 2.050 37 Q HA -0.053 4.288 4.340 0.002 0.000 0.202 37 Q C 1.812 177.839 176.000 0.044 0.000 0.980 37 Q CA 1.671 57.486 55.803 0.019 0.000 0.840 37 Q CB -0.046 28.704 28.738 0.021 0.000 0.898 37 Q HN 0.360 nan 8.270 nan 0.000 0.424 38 R N -0.408 120.128 120.500 0.060 0.000 2.139 38 R HA -0.114 4.227 4.340 0.002 0.000 0.243 38 R C 2.169 178.575 176.300 0.176 0.000 1.145 38 R CA 1.667 57.836 56.100 0.115 0.000 0.976 38 R CB -0.398 29.979 30.300 0.129 0.000 0.866 38 R HN 0.377 nan 8.270 nan 0.000 0.449 39 I N 0.253 120.873 120.570 0.082 0.000 2.277 39 I HA -0.228 3.943 4.170 0.002 0.000 0.243 39 I C 1.836 178.003 176.117 0.084 0.000 1.094 39 I CA 1.201 62.517 61.300 0.027 0.000 1.393 39 I CB -0.192 37.640 38.000 -0.280 0.000 1.078 39 I HN 0.081 nan 8.210 nan 0.000 0.417 40 K N 1.233 121.657 120.400 0.040 0.000 2.103 40 K HA -0.159 4.163 4.320 0.002 0.000 0.207 40 K C 2.233 178.883 176.600 0.084 0.000 1.048 40 K CA 1.514 57.831 56.287 0.049 0.000 0.930 40 K CB -0.320 32.198 32.500 0.029 0.000 0.716 40 K HN 0.315 nan 8.250 nan 0.000 0.444 41 A N 1.613 124.492 122.820 0.097 0.000 1.902 41 A HA -0.120 4.201 4.320 0.002 0.000 0.217 41 A C 2.394 180.055 177.584 0.129 0.000 1.181 41 A CA 1.871 53.972 52.037 0.106 0.000 0.623 41 A CB -0.658 18.403 19.000 0.102 0.000 0.818 41 A HN 0.338 nan 8.150 nan 0.000 0.443 42 A N -0.209 122.709 122.820 0.163 0.000 1.929 42 A HA 0.017 4.338 4.320 0.002 0.000 0.216 42 A C 2.007 179.670 177.584 0.130 0.000 1.176 42 A CA 1.132 53.254 52.037 0.142 0.000 0.628 42 A CB -0.620 18.486 19.000 0.177 0.000 0.816 42 A HN 0.474 nan 8.150 nan 0.000 0.444 43 I N 0.122 120.782 120.570 0.150 0.000 2.161 43 I HA -0.318 3.853 4.170 0.002 0.000 0.246 43 I C -0.535 175.657 176.117 0.125 0.000 1.048 43 I CA 2.115 63.490 61.300 0.126 0.000 1.314 43 I CB -1.229 36.832 38.000 0.101 0.000 1.014 43 I HN 0.240 nan 8.210 nan 0.000 0.418 44 P HA -0.153 nan 4.420 nan 0.000 0.215 44 P C 1.816 179.270 177.300 0.256 0.000 1.157 44 P CA 1.690 64.931 63.100 0.235 0.000 0.874 44 P CB 0.033 31.901 31.700 0.281 0.000 0.790 45 S N -0.936 114.813 115.700 0.083 0.000 2.368 45 S HA -0.122 4.349 4.470 0.002 0.000 0.225 45 S C 1.862 176.410 174.600 -0.085 0.000 1.030 45 S CA 1.107 59.155 58.200 -0.253 0.000 0.999 45 S CB -1.090 61.906 63.200 -0.339 0.000 0.844 45 S HN 0.114 nan 8.310 nan 0.000 0.459 46 I N 1.090 121.660 120.570 0.001 0.000 2.315 46 I HA -0.173 3.999 4.170 0.002 0.000 0.248 46 I C 2.464 178.618 176.117 0.062 0.000 1.117 46 I CA 1.128 62.444 61.300 0.027 0.000 1.404 46 I CB -0.218 37.819 38.000 0.060 0.000 1.071 46 I HN 0.209 nan 8.210 nan 0.000 0.419 47 K N 0.086 120.546 120.400 0.100 0.000 2.103 47 K HA -0.224 4.097 4.320 0.002 0.000 0.204 47 K C 2.401 179.079 176.600 0.130 0.000 1.052 47 K CA 1.023 57.373 56.287 0.106 0.000 0.945 47 K CB -0.164 32.406 32.500 0.117 0.000 0.722 47 K HN 0.343 nan 8.250 nan 0.000 0.443 48 H N -0.047 119.082 119.070 0.099 0.000 2.389 48 H HA -0.113 4.445 4.556 0.002 0.000 0.299 48 H C 1.756 177.112 175.328 0.047 0.000 1.081 48 H CA 1.620 57.746 56.048 0.131 0.000 1.345 48 H CB -0.158 29.771 29.762 0.277 0.000 1.393 48 H HN 0.309 nan 8.280 nan 0.000 0.520 49 C N 0.551 119.933 119.300 0.137 0.000 2.432 49 C HA -0.119 4.342 4.460 0.002 0.000 0.277 49 C C 2.946 177.935 174.990 -0.001 0.000 1.249 49 C CA 0.450 59.504 59.018 0.059 0.000 1.725 49 C CB -0.937 26.817 27.740 0.023 0.000 2.028 49 C HN 0.438 nan 8.230 nan 0.000 0.477 50 L N 0.721 121.947 121.223 0.006 0.000 2.023 50 L HA -0.058 4.284 4.340 0.002 0.000 0.205 50 L C 2.192 179.045 176.870 -0.029 0.000 1.073 50 L CA 1.861 56.699 54.840 -0.005 0.000 0.745 50 L CB -1.749 40.316 42.059 0.011 0.000 0.900 50 L HN 0.275 nan 8.230 nan 0.000 0.435 51 D N 0.141 120.519 120.400 -0.037 0.000 2.220 51 D HA -0.204 4.437 4.640 0.002 0.000 0.198 51 D C 1.256 177.495 176.300 -0.102 0.000 1.001 51 D CA 1.092 55.055 54.000 -0.061 0.000 0.875 51 D CB -0.160 40.603 40.800 -0.062 0.000 0.921 51 D HN 0.384 nan 8.370 nan 0.000 0.454 52 N N -0.369 118.239 118.700 -0.153 0.000 2.327 52 N HA 0.169 4.910 4.740 0.002 0.000 0.231 52 N C 0.763 176.232 175.510 -0.068 0.000 1.130 52 N CA 0.445 53.409 53.050 -0.144 0.000 0.845 52 N CB 1.099 39.438 38.487 -0.247 0.000 1.073 52 N HN 0.133 nan 8.380 nan 0.000 0.496 53 G N 0.791 109.564 108.800 -0.046 0.000 2.176 53 G HA2 -0.295 3.667 3.960 0.002 0.000 0.252 53 G HA3 -0.295 3.667 3.960 0.002 0.000 0.252 53 G C 0.358 175.249 174.900 -0.015 0.000 1.024 53 G CA 0.236 45.321 45.100 -0.024 0.000 0.755 53 G HN 0.563 nan 8.290 nan 0.000 0.507 54 A N -0.699 122.113 122.820 -0.014 0.000 2.466 54 A HA 0.631 4.952 4.320 0.002 0.000 0.238 54 A C 1.451 179.033 177.584 -0.004 0.000 1.074 54 A CA 1.454 53.488 52.037 -0.006 0.000 0.774 54 A CB 0.438 19.436 19.000 -0.003 0.000 1.015 54 A HN 0.731 nan 8.150 nan 0.000 0.498 55 K N 0.922 121.320 120.400 -0.002 0.000 1.991 55 K HA -0.007 4.314 4.320 0.002 0.000 0.207 55 K C 0.766 177.366 176.600 -0.001 0.000 1.045 55 K CA 1.809 58.096 56.287 -0.002 0.000 0.937 55 K CB -0.144 32.355 32.500 -0.002 0.000 0.720 55 K HN 0.980 nan 8.250 nan 0.000 0.438 56 S N -1.566 114.133 115.700 -0.002 0.000 2.618 56 S HA 0.633 5.104 4.470 0.002 0.000 0.277 56 S C -1.290 173.307 174.600 -0.004 0.000 1.138 56 S CA -0.944 57.255 58.200 -0.001 0.000 0.844 56 S CB 2.156 65.354 63.200 -0.003 0.000 1.127 56 S HN -0.127 nan 8.310 nan 0.000 0.474 57 V N 1.962 121.875 119.914 -0.001 0.000 2.445 57 V HA 0.428 4.549 4.120 0.002 0.000 0.283 57 V C -0.550 175.541 176.094 -0.005 0.000 1.014 57 V CA -0.620 61.675 62.300 -0.009 0.000 0.852 57 V CB 1.188 33.010 31.823 -0.003 0.000 1.021 57 V HN 0.843 nan 8.190 nan 0.000 0.435 58 V N 6.126 126.030 119.914 -0.017 0.000 2.686 58 V HA 0.505 4.626 4.120 0.002 0.000 0.295 58 V C -0.035 176.042 176.094 -0.029 0.000 1.057 58 V CA -0.425 61.865 62.300 -0.017 0.000 1.012 58 V CB 1.730 33.537 31.823 -0.028 0.000 1.006 58 V HN 0.635 nan 8.190 nan 0.000 0.477 59 L N 5.578 126.793 121.223 -0.014 0.000 2.362 59 L HA 0.719 5.061 4.340 0.002 0.000 0.275 59 L C -0.373 176.471 176.870 -0.043 0.000 0.998 59 L CA -0.494 54.319 54.840 -0.045 0.000 0.820 59 L CB 1.661 43.728 42.059 0.013 0.000 1.270 59 L HN 0.689 nan 8.230 nan 0.000 0.415 60 M N 1.589 121.138 119.600 -0.084 0.000 2.395 60 M HA 0.854 5.335 4.480 0.002 0.000 0.307 60 M C -0.678 175.579 176.300 -0.072 0.000 1.091 60 M CA -0.355 54.916 55.300 -0.048 0.000 0.919 60 M CB 2.293 34.874 32.600 -0.031 0.000 1.662 60 M HN 0.488 nan 8.290 nan 0.000 0.440 61 S N 0.259 115.951 115.700 -0.013 0.000 2.672 61 S HA 0.620 5.091 4.470 0.002 0.000 0.271 61 S C -1.917 172.740 174.600 0.095 0.000 1.171 61 S CA -0.745 57.453 58.200 -0.003 0.000 0.817 61 S CB 1.632 64.772 63.200 -0.100 0.000 1.150 61 S HN 1.064 nan 8.310 nan 0.000 0.478 62 H N 0.803 119.897 119.070 0.040 0.000 2.797 62 H HA 0.890 5.447 4.556 0.002 0.000 0.372 62 H C -1.712 173.648 175.328 0.053 0.000 1.168 62 H CA -0.853 55.216 56.048 0.035 0.000 1.163 62 H CB 1.433 31.220 29.762 0.042 0.000 1.778 62 H HN 0.555 nan 8.280 nan 0.000 0.551 63 L N 0.746 122.015 121.223 0.076 0.000 2.465 63 L HA 0.511 4.852 4.340 0.002 0.000 0.257 63 L C 0.789 177.680 176.870 0.036 0.000 0.988 63 L CA 0.912 55.772 54.840 0.034 0.000 0.827 63 L CB 1.828 43.939 42.059 0.087 0.000 1.397 63 L HN 1.176 nan 8.230 nan 0.000 0.410 64 G N 2.845 111.628 108.800 -0.027 0.000 2.614 64 G HA2 -0.303 3.659 3.960 0.002 0.000 0.303 64 G HA3 -0.303 3.659 3.960 0.002 0.000 0.303 64 G C 0.019 174.588 174.900 -0.550 0.000 1.270 64 G CA 0.615 45.473 45.100 -0.404 0.000 0.988 64 G HN 0.787 nan 8.290 nan 0.000 0.551 65 R N 0.855 120.631 120.500 -1.207 0.000 2.655 65 R HA 0.285 4.626 4.340 0.002 0.000 0.261 65 R C -1.782 174.311 176.300 -0.345 0.000 1.624 65 R CA -0.775 55.017 56.100 -0.513 0.000 1.655 65 R CB 1.993 32.155 30.300 -0.230 0.000 1.356 65 R HN 0.409 nan 8.270 nan 0.000 0.684 66 P HA -0.100 nan 4.420 nan 0.000 0.220 66 P C -0.423 176.924 177.300 0.079 0.000 1.152 66 P CA 0.811 64.010 63.100 0.166 0.000 0.812 66 P CB 0.337 32.291 31.700 0.424 0.000 0.792 67 D N -0.747 119.669 120.400 0.026 0.000 2.775 67 D HA -0.123 4.518 4.640 0.002 0.000 0.235 67 D C 0.928 177.221 176.300 -0.012 0.000 1.120 67 D CA 1.271 55.267 54.000 -0.007 0.000 0.708 67 D CB -1.873 38.926 40.800 -0.002 0.000 1.084 67 D HN 0.423 nan 8.370 nan 0.000 0.434 68 G N -0.302 108.502 108.800 0.006 0.000 2.179 68 G HA2 -0.290 3.671 3.960 0.002 0.000 0.257 68 G HA3 -0.290 3.671 3.960 0.002 0.000 0.257 68 G C 0.188 175.069 174.900 -0.033 0.000 1.010 68 G CA 0.438 45.529 45.100 -0.014 0.000 0.736 68 G HN 0.473 nan 8.290 nan 0.000 0.513 69 I N 1.342 121.893 120.570 -0.031 0.000 2.478 69 I HA 0.340 4.511 4.170 0.002 0.000 0.287 69 I C -2.120 173.848 176.117 -0.248 0.000 1.042 69 I CA -3.121 58.115 61.300 -0.107 0.000 1.067 69 I CB 1.912 39.865 38.000 -0.078 0.000 1.233 69 I HN -0.128 nan 8.210 nan 0.000 0.431 70 P HA 0.168 nan 4.420 nan 0.000 0.265 70 P C -0.722 176.025 177.300 -0.923 0.000 1.193 70 P CA -0.101 62.440 63.100 -0.933 0.000 0.765 70 P CB 0.735 32.147 31.700 -0.479 0.000 0.823 71 M N 4.106 122.780 119.600 -1.544 0.000 2.542 71 M HA 0.186 4.667 4.480 0.002 0.000 0.273 71 M C -2.121 174.028 176.300 -0.252 0.000 1.296 71 M CA -1.496 53.454 55.300 -0.582 0.000 0.631 71 M CB 2.051 34.536 32.600 -0.191 0.000 1.747 71 M HN 0.086 nan 8.290 nan 0.000 0.378 72 P HA -0.155 nan 4.420 nan 0.000 0.216 72 P C -0.104 177.284 177.300 0.147 0.000 1.153 72 P CA 1.364 64.603 63.100 0.232 0.000 0.858 72 P CB 0.165 31.959 31.700 0.157 0.000 0.789 73 D N -0.615 119.803 120.400 0.030 0.000 2.994 73 D HA 0.060 4.701 4.640 0.002 0.000 0.240 73 D C 0.983 177.242 176.300 -0.068 0.000 1.195 73 D CA 0.389 54.384 54.000 -0.008 0.000 0.957 73 D CB 0.392 41.175 40.800 -0.028 0.000 1.105 73 D HN 0.272 nan 8.370 nan 0.000 0.477 74 K N -0.407 119.958 120.400 -0.059 0.000 3.007 74 K HA -0.077 4.245 4.320 0.002 0.000 0.285 74 K C -0.497 175.996 176.600 -0.177 0.000 2.911 74 K CA -0.267 55.865 56.287 -0.259 0.000 1.590 74 K CB 0.122 32.305 32.500 -0.529 0.000 3.131 74 K HN -0.072 nan 8.250 nan 0.000 0.338 75 Y N 2.024 122.473 120.300 0.249 0.000 2.897 75 Y HA 0.438 4.989 4.550 0.002 0.000 0.372 75 Y C -0.081 176.002 175.900 0.305 0.000 1.034 75 Y CA -0.353 57.917 58.100 0.283 0.000 1.627 75 Y CB 0.928 39.600 38.460 0.354 0.000 1.474 75 Y HN -0.033 nan 8.280 nan 0.000 0.517 76 S N 0.566 116.472 115.700 0.344 0.000 2.499 76 S HA 0.347 4.818 4.470 0.002 0.000 0.279 76 S C 0.684 175.341 174.600 0.094 0.000 1.219 76 S CA -0.556 57.788 58.200 0.239 0.000 1.062 76 S CB 0.510 63.854 63.200 0.241 0.000 0.978 76 S HN 0.600 nan 8.310 nan 0.000 0.489 77 L N 4.491 125.767 121.223 0.088 0.000 2.660 77 L HA 0.178 4.519 4.340 0.002 0.000 0.238 77 L C 2.104 178.859 176.870 -0.191 0.000 1.161 77 L CA 0.186 55.058 54.840 0.054 0.000 0.937 77 L CB -0.345 41.831 42.059 0.195 0.000 1.122 77 L HN 0.774 nan 8.230 nan 0.000 0.435 78 E N 1.105 121.025 120.200 -0.467 0.000 2.107 78 E HA -0.146 4.205 4.350 0.002 0.000 0.191 78 E C -0.630 175.697 176.600 -0.456 0.000 0.982 78 E CA 0.680 56.517 56.400 -0.938 0.000 0.809 78 E CB -0.226 28.978 29.700 -0.826 0.000 0.756 78 E HN 0.337 nan 8.360 nan 0.000 0.459 79 P HA -0.121 nan 4.420 nan 0.000 0.222 79 P C 1.096 178.292 177.300 -0.173 0.000 1.147 79 P CA 0.856 63.855 63.100 -0.169 0.000 0.790 79 P CB 0.164 31.801 31.700 -0.105 0.000 0.780 80 V N -0.499 119.299 119.914 -0.194 0.000 2.788 80 V HA -0.092 4.029 4.120 0.002 0.000 0.251 80 V C 2.352 178.315 176.094 -0.218 0.000 1.068 80 V CA 1.706 63.866 62.300 -0.234 0.000 1.090 80 V CB -1.491 30.182 31.823 -0.250 0.000 0.710 80 V HN 0.089 nan 8.190 nan 0.000 0.467 81 A N 0.274 122.987 122.820 -0.179 0.000 1.898 81 A HA -0.204 4.118 4.320 0.002 0.000 0.216 81 A C 1.988 179.522 177.584 -0.083 0.000 1.181 81 A CA 1.942 53.931 52.037 -0.079 0.000 0.620 81 A CB -0.472 18.467 19.000 -0.102 0.000 0.819 81 A HN 0.518 nan 8.150 nan 0.000 0.442 82 D N -0.574 119.753 120.400 -0.122 0.000 2.077 82 D HA -0.133 4.508 4.640 0.002 0.000 0.196 82 D C 1.879 178.128 176.300 -0.085 0.000 0.986 82 D CA 1.636 55.584 54.000 -0.087 0.000 0.829 82 D CB -0.600 40.144 40.800 -0.094 0.000 0.983 82 D HN 0.506 nan 8.370 nan 0.000 0.453 83 E N 0.477 120.609 120.200 -0.113 0.000 2.187 83 E HA -0.188 4.164 4.350 0.002 0.000 0.199 83 E C 1.920 178.452 176.600 -0.112 0.000 1.004 83 E CA 0.624 56.956 56.400 -0.112 0.000 0.813 83 E CB -0.302 29.313 29.700 -0.142 0.000 0.736 83 E HN 0.164 nan 8.360 nan 0.000 0.468 84 L N 0.895 122.038 121.223 -0.132 0.000 2.095 84 L HA -0.050 4.291 4.340 0.002 0.000 0.204 84 L C 2.153 179.001 176.870 -0.036 0.000 1.080 84 L CA 2.312 57.091 54.840 -0.102 0.000 0.759 84 L CB -0.612 41.379 42.059 -0.113 0.000 0.914 84 L HN 0.207 nan 8.230 nan 0.000 0.439 85 K N -1.321 119.065 120.400 -0.024 0.000 2.147 85 K HA -0.158 4.163 4.320 0.002 0.000 0.205 85 K C 2.167 178.762 176.600 -0.008 0.000 1.049 85 K CA 1.625 57.911 56.287 -0.002 0.000 0.936 85 K CB -0.699 31.803 32.500 0.004 0.000 0.722 85 K HN 0.315 nan 8.250 nan 0.000 0.446 86 S N 1.189 116.875 115.700 -0.022 0.000 2.343 86 S HA -0.076 4.395 4.470 0.002 0.000 0.219 86 S C 1.925 176.517 174.600 -0.014 0.000 1.033 86 S CA 1.109 59.297 58.200 -0.020 0.000 1.014 86 S CB -0.368 62.814 63.200 -0.030 0.000 0.915 86 S HN 0.424 nan 8.310 nan 0.000 0.435 87 L N 0.646 121.857 121.223 -0.020 0.000 2.362 87 L HA 0.059 4.400 4.340 0.002 0.000 0.219 87 L C 2.057 178.930 176.870 0.005 0.000 1.134 87 L CA 0.640 55.473 54.840 -0.011 0.000 0.807 87 L CB -0.259 41.789 42.059 -0.019 0.000 0.927 87 L HN 0.373 nan 8.230 nan 0.000 0.447 88 L N -0.957 120.271 121.223 0.008 0.000 2.515 88 L HA 0.072 4.414 4.340 0.002 0.000 0.223 88 L C 0.674 177.553 176.870 0.016 0.000 1.079 88 L CA -0.034 54.818 54.840 0.020 0.000 0.857 88 L CB 0.074 42.150 42.059 0.028 0.000 1.050 88 L HN 0.360 nan 8.230 nan 0.000 0.476 89 N N 1.555 120.261 118.700 0.010 0.000 2.738 89 N HA -0.248 4.493 4.740 0.002 0.000 0.249 89 N C -0.381 175.137 175.510 0.012 0.000 1.047 89 N CA 0.818 53.874 53.050 0.009 0.000 0.707 89 N CB -0.719 37.773 38.487 0.009 0.000 0.937 89 N HN 0.419 nan 8.380 nan 0.000 0.545 90 K N 0.210 120.619 120.400 0.015 0.000 2.562 90 K HA 0.265 4.586 4.320 0.002 0.000 0.267 90 K C -1.815 174.797 176.600 0.021 0.000 0.938 90 K CA -0.759 55.539 56.287 0.019 0.000 0.840 90 K CB 1.137 33.651 32.500 0.023 0.000 1.390 90 K HN 0.173 nan 8.250 nan 0.000 0.428 91 D N 1.998 122.412 120.400 0.023 0.000 2.295 91 D HA 0.169 4.810 4.640 0.002 0.000 0.248 91 D C -1.086 175.237 176.300 0.039 0.000 1.154 91 D CA -0.206 53.811 54.000 0.028 0.000 0.857 91 D CB 1.291 42.106 40.800 0.026 0.000 1.117 91 D HN 0.198 nan 8.370 nan 0.000 0.468 92 V N 5.960 125.903 119.914 0.049 0.000 2.383 92 V HA 0.399 4.520 4.120 0.002 0.000 0.275 92 V C -0.470 175.681 176.094 0.096 0.000 1.036 92 V CA -0.823 61.520 62.300 0.072 0.000 0.889 92 V CB 1.037 32.910 31.823 0.082 0.000 0.985 92 V HN 0.555 nan 8.190 nan 0.000 0.459 93 I N 7.732 128.357 120.570 0.092 0.000 2.416 93 I HA 0.446 4.617 4.170 0.002 0.000 0.288 93 I C -0.877 175.330 176.117 0.149 0.000 1.051 93 I CA -0.137 61.224 61.300 0.101 0.000 1.375 93 I CB 0.796 38.829 38.000 0.055 0.000 1.407 93 I HN 0.612 nan 8.210 nan 0.000 0.516 94 F N 8.106 128.071 119.950 0.026 0.000 2.427 94 F HA 0.645 5.174 4.527 0.002 0.000 0.346 94 F C -1.341 174.479 175.800 0.033 0.000 1.120 94 F CA -0.770 57.249 58.000 0.032 0.000 1.033 94 F CB 0.951 39.970 39.000 0.031 0.000 1.126 94 F HN 0.382 nan 8.300 nan 0.000 0.462 95 L N 6.512 127.249 121.223 -0.810 0.000 2.307 95 L HA 0.379 4.721 4.340 0.002 0.000 0.282 95 L C 1.032 177.354 176.870 -0.913 0.000 1.051 95 L CA -0.135 54.333 54.840 -0.620 0.000 0.804 95 L CB 1.638 43.503 42.059 -0.324 0.000 1.197 95 L HN 0.604 nan 8.230 nan 0.000 0.431 96 K N 0.939 121.086 120.400 -0.421 0.000 2.525 96 K HA 0.047 4.368 4.320 0.002 0.000 0.192 96 K C -0.203 176.369 176.600 -0.047 0.000 1.029 96 K CA 0.404 56.589 56.287 -0.170 0.000 1.029 96 K CB 0.037 32.559 32.500 0.037 0.000 0.814 96 K HN 0.538 nan 8.250 nan 0.000 0.503 97 D N -1.598 118.739 120.400 -0.105 0.000 2.596 97 D HA 0.110 4.751 4.640 0.002 0.000 0.262 97 D C -0.178 176.092 176.300 -0.051 0.000 1.210 97 D CA -0.523 53.491 54.000 0.024 0.000 0.873 97 D CB 1.784 42.632 40.800 0.080 0.000 1.408 97 D HN 0.079 nan 8.370 nan 0.000 0.441 98 C N -0.006 119.279 119.300 -0.025 0.000 3.392 98 C HA 0.616 5.078 4.460 0.002 0.000 0.301 98 C C 0.652 175.481 174.990 -0.268 0.000 1.354 98 C CA 0.032 58.959 59.018 -0.151 0.000 1.732 98 C CB -1.006 26.644 27.740 -0.151 0.000 2.269 98 C HN 0.365 nan 8.230 nan 0.000 0.673 99 V N -2.147 117.633 119.914 -0.224 0.000 3.076 99 V HA 1.023 5.144 4.120 0.002 0.000 0.311 99 V C 0.356 176.394 176.094 -0.093 0.000 1.346 99 V CA 0.003 62.149 62.300 -0.257 0.000 1.056 99 V CB 0.448 32.012 31.823 -0.432 0.000 1.093 99 V HN 1.801 nan 8.190 nan 0.000 0.468 100 G N -0.211 108.547 108.800 -0.070 0.000 2.698 100 G HA2 -0.049 3.913 3.960 0.002 0.000 0.225 100 G HA3 -0.049 3.913 3.960 0.002 0.000 0.225 100 G C -2.139 172.747 174.900 -0.024 0.000 1.345 100 G CA 0.108 45.200 45.100 -0.014 0.000 0.871 100 G HN 0.806 nan 8.290 nan 0.000 0.540 101 P HA 0.045 nan 4.420 nan 0.000 0.213 101 P C 1.623 178.914 177.300 -0.015 0.000 1.170 101 P CA 1.875 64.969 63.100 -0.009 0.000 0.893 101 P CB 0.017 31.718 31.700 0.001 0.000 0.784 102 E N -0.922 119.271 120.200 -0.011 0.000 2.150 102 E HA -0.102 4.250 4.350 0.002 0.000 0.193 102 E C 1.951 178.533 176.600 -0.030 0.000 0.985 102 E CA 0.673 57.063 56.400 -0.016 0.000 0.814 102 E CB -0.832 28.862 29.700 -0.010 0.000 0.752 102 E HN -0.080 nan 8.360 nan 0.000 0.466 103 V N 0.951 120.840 119.914 -0.041 0.000 2.307 103 V HA -0.249 3.872 4.120 0.002 0.000 0.245 103 V C 1.907 177.965 176.094 -0.060 0.000 1.045 103 V CA 1.887 64.149 62.300 -0.062 0.000 1.024 103 V CB -0.370 31.404 31.823 -0.083 0.000 0.651 103 V HN 0.288 nan 8.190 nan 0.000 0.449 104 E N -0.284 119.882 120.200 -0.058 0.000 2.130 104 E HA -0.307 4.045 4.350 0.002 0.000 0.196 104 E C 2.278 178.855 176.600 -0.038 0.000 0.998 104 E CA 1.613 57.981 56.400 -0.053 0.000 0.806 104 E CB -0.164 29.507 29.700 -0.048 0.000 0.738 104 E HN 0.698 nan 8.360 nan 0.000 0.459 105 Q N 0.352 120.133 119.800 -0.031 0.000 2.016 105 Q HA -0.100 4.241 4.340 0.002 0.000 0.200 105 Q C 2.290 178.277 176.000 -0.022 0.000 0.978 105 Q CA 1.314 57.104 55.803 -0.023 0.000 0.833 105 Q CB -0.241 28.487 28.738 -0.017 0.000 0.895 105 Q HN 0.237 nan 8.270 nan 0.000 0.427 106 A N -0.030 122.775 122.820 -0.026 0.000 2.131 106 A HA -0.164 4.157 4.320 0.002 0.000 0.220 106 A C 1.897 179.466 177.584 -0.024 0.000 1.158 106 A CA 1.124 53.146 52.037 -0.024 0.000 0.665 106 A CB -0.491 18.491 19.000 -0.031 0.000 0.795 106 A HN 0.499 nan 8.150 nan 0.000 0.460 107 C N -2.098 117.184 119.300 -0.029 0.000 3.070 107 C HA 0.486 4.947 4.460 0.002 0.000 0.280 107 C C 2.881 177.858 174.990 -0.022 0.000 1.264 107 C CA -0.315 58.687 59.018 -0.027 0.000 1.690 107 C CB -0.783 26.935 27.740 -0.038 0.000 2.049 107 C HN 0.726 nan 8.230 nan 0.000 0.636 108 A N 1.286 124.094 122.820 -0.020 0.000 1.865 108 A HA -0.178 4.144 4.320 0.002 0.000 0.217 108 A C 1.105 178.682 177.584 -0.012 0.000 1.191 108 A CA 1.735 53.762 52.037 -0.016 0.000 0.623 108 A CB -0.375 18.616 19.000 -0.015 0.000 0.826 108 A HN 0.728 nan 8.150 nan 0.000 0.444 109 N N -0.397 118.298 118.700 -0.010 0.000 2.722 109 N HA 0.350 5.091 4.740 0.002 0.000 0.242 109 N C -3.201 172.307 175.510 -0.005 0.000 1.398 109 N CA -1.086 51.961 53.050 -0.006 0.000 0.755 109 N CB 0.959 39.443 38.487 -0.005 0.000 1.268 109 N HN 0.071 nan 8.380 nan 0.000 0.522 110 P HA 0.185 nan 4.420 nan 0.000 0.276 110 P C -1.150 176.151 177.300 0.001 0.000 1.244 110 P CA -0.241 62.858 63.100 -0.002 0.000 0.801 110 P CB 0.640 32.339 31.700 -0.002 0.000 1.006 111 D N 1.539 121.941 120.400 0.003 0.000 2.382 111 D HA -0.061 4.580 4.640 0.002 0.000 0.259 111 D C 0.662 176.964 176.300 0.004 0.000 1.224 111 D CA 0.256 54.258 54.000 0.004 0.000 0.894 111 D CB -0.212 40.592 40.800 0.005 0.000 1.127 111 D HN 0.296 nan 8.370 nan 0.000 0.487 112 N N 1.939 120.640 118.700 0.002 0.000 1.981 112 N HA -0.173 4.568 4.740 0.002 0.000 0.289 112 N C 0.958 176.470 175.510 0.003 0.000 1.371 112 N CA 1.226 54.278 53.050 0.002 0.000 0.932 112 N CB -0.084 38.403 38.487 0.001 0.000 1.309 112 N HN 0.731 nan 8.380 nan 0.000 0.487 113 G N 1.339 110.142 108.800 0.005 0.000 2.485 113 G HA2 -0.223 3.739 3.960 0.002 0.000 0.181 113 G HA3 -0.223 3.739 3.960 0.002 0.000 0.181 113 G C -0.176 174.732 174.900 0.012 0.000 0.999 113 G CA 0.095 45.199 45.100 0.007 0.000 0.721 113 G HN 0.752 nan 8.290 nan 0.000 0.486 114 S N 0.953 116.660 115.700 0.012 0.000 2.488 114 S HA 0.554 5.025 4.470 0.002 0.000 0.278 114 S C 0.139 174.751 174.600 0.020 0.000 1.259 114 S CA 0.037 58.247 58.200 0.017 0.000 1.061 114 S CB 1.726 64.934 63.200 0.014 0.000 0.910 114 S HN 1.537 nan 8.310 nan 0.000 0.491 115 I N 2.255 122.843 120.570 0.031 0.000 2.331 115 I HA 0.698 4.869 4.170 0.002 0.000 0.292 115 I C -1.144 175.004 176.117 0.051 0.000 0.998 115 I CA -0.751 60.574 61.300 0.041 0.000 1.267 115 I CB 0.345 38.377 38.000 0.054 0.000 1.386 115 I HN 0.549 nan 8.210 nan 0.000 0.476 116 I N 7.472 128.069 120.570 0.046 0.000 2.603 116 I HA 0.552 4.723 4.170 0.002 0.000 0.300 116 I C -0.993 175.166 176.117 0.071 0.000 1.017 116 I CA -0.670 60.657 61.300 0.045 0.000 1.098 116 I CB 1.820 39.823 38.000 0.004 0.000 1.279 116 I HN 0.621 nan 8.210 nan 0.000 0.437 117 L N 6.009 127.291 121.223 0.099 0.000 2.372 117 L HA 0.602 4.943 4.340 0.002 0.000 0.274 117 L C -1.333 175.558 176.870 0.035 0.000 0.988 117 L CA -0.394 54.544 54.840 0.163 0.000 0.833 117 L CB 1.037 43.302 42.059 0.344 0.000 1.236 117 L HN 0.299 nan 8.230 nan 0.000 0.410 118 L N 3.063 124.280 121.223 -0.011 0.000 2.436 118 L HA 0.377 4.719 4.340 0.002 0.000 0.265 118 L C 0.763 177.597 176.870 -0.060 0.000 1.168 118 L CA 0.215 54.988 54.840 -0.113 0.000 0.815 118 L CB 0.472 42.482 42.059 -0.082 0.000 1.109 118 L HN 0.710 nan 8.230 nan 0.000 0.462 119 E N 1.824 121.931 120.200 -0.154 0.000 2.435 119 E HA -0.070 4.281 4.350 0.002 0.000 0.256 119 E C 0.040 176.608 176.600 -0.054 0.000 1.245 119 E CA -0.097 56.299 56.400 -0.007 0.000 0.989 119 E CB 0.251 29.957 29.700 0.010 0.000 0.983 119 E HN 0.483 nan 8.360 nan 0.000 0.480 120 N N 1.689 120.214 118.700 -0.291 0.000 2.365 120 N HA -0.105 4.636 4.740 0.002 0.000 0.265 120 N C 0.846 176.239 175.510 -0.195 0.000 1.288 120 N CA 0.418 53.218 53.050 -0.418 0.000 0.869 120 N CB 0.172 38.010 38.487 -1.081 0.000 1.071 120 N HN 0.572 nan 8.380 nan 0.000 0.480 121 L N 3.878 125.121 121.223 0.034 0.000 2.012 121 L HA -0.120 4.221 4.340 0.002 0.000 0.210 121 L C 1.820 178.865 176.870 0.292 0.000 1.073 121 L CA 1.187 56.136 54.840 0.182 0.000 0.748 121 L CB -0.129 42.035 42.059 0.175 0.000 0.891 121 L HN 0.534 nan 8.230 nan 0.000 0.431 122 R N -0.569 120.051 120.500 0.201 0.000 2.386 122 R HA -0.069 4.272 4.340 0.002 0.000 0.216 122 R C 0.984 177.503 176.300 0.366 0.000 1.119 122 R CA 0.006 56.224 56.100 0.197 0.000 1.158 122 R CB -0.097 30.257 30.300 0.090 0.000 1.057 122 R HN 0.196 nan 8.270 nan 0.000 0.489 123 F N -0.333 119.747 119.950 0.216 0.000 2.797 123 F HA 0.092 4.620 4.527 0.002 0.000 0.302 123 F C 0.134 175.805 175.800 -0.214 0.000 1.130 123 F CA -0.118 57.896 58.000 0.023 0.000 1.387 123 F CB -0.142 38.859 39.000 0.002 0.000 1.107 123 F HN 0.022 nan 8.300 nan 0.000 0.577 124 H N -2.015 117.160 119.070 0.174 0.000 2.529 124 H HA 0.322 4.879 4.556 0.002 0.000 0.348 124 H C 1.168 176.378 175.328 -0.196 0.000 1.079 124 H CA -0.765 55.269 56.048 -0.024 0.000 1.198 124 H CB 1.486 31.204 29.762 -0.073 0.000 1.521 124 H HN -0.171 nan 8.280 nan 0.000 0.514 125 V N 0.185 120.041 119.914 -0.098 0.000 2.469 125 V HA -0.198 3.923 4.120 0.002 0.000 0.251 125 V C 1.478 177.407 176.094 -0.274 0.000 1.064 125 V CA 1.672 63.879 62.300 -0.155 0.000 1.066 125 V CB -0.310 31.443 31.823 -0.117 0.000 0.667 125 V HN 0.594 nan 8.190 nan 0.000 0.461 126 E N 0.466 120.411 120.200 -0.425 0.000 2.171 126 E HA -0.194 4.157 4.350 0.002 0.000 0.197 126 E C 2.186 178.414 176.600 -0.621 0.000 0.997 126 E CA 1.419 57.454 56.400 -0.608 0.000 0.810 126 E CB -0.374 28.707 29.700 -1.032 0.000 0.738 126 E HN 0.666 nan 8.360 nan 0.000 0.467 127 E N 0.763 120.586 120.200 -0.628 0.000 2.017 127 E HA -0.195 4.157 4.350 0.002 0.000 0.193 127 E C 1.786 178.148 176.600 -0.397 0.000 0.997 127 E CA 1.402 57.614 56.400 -0.313 0.000 0.804 127 E CB -0.019 29.599 29.700 -0.136 0.000 0.757 127 E HN 0.405 nan 8.360 nan 0.000 0.448 128 E N -1.669 118.222 120.200 -0.514 0.000 2.250 128 E HA 0.074 4.425 4.350 0.002 0.000 0.192 128 E C 1.259 177.636 176.600 -0.371 0.000 0.986 128 E CA 0.516 56.458 56.400 -0.764 0.000 0.849 128 E CB 0.346 29.686 29.700 -0.601 0.000 0.797 128 E HN 0.439 nan 8.360 nan 0.000 0.482 129 G N 0.388 109.034 108.800 -0.258 0.000 2.284 129 G HA2 -0.306 3.655 3.960 0.002 0.000 0.230 129 G HA3 -0.306 3.655 3.960 0.002 0.000 0.230 129 G C 0.465 175.290 174.900 -0.125 0.000 1.021 129 G CA 0.481 45.485 45.100 -0.160 0.000 0.619 129 G HN 0.525 nan 8.290 nan 0.000 0.510 130 K N -0.003 120.317 120.400 -0.132 0.000 2.306 130 K HA 1.047 5.369 4.320 0.002 0.000 0.236 130 K C 0.569 177.112 176.600 -0.096 0.000 1.013 130 K CA 0.481 56.713 56.287 -0.091 0.000 0.857 130 K CB 1.817 34.278 32.500 -0.066 0.000 1.214 130 K HN 2.156 nan 8.250 nan 0.000 0.449 131 G N -0.073 108.687 108.800 -0.066 0.000 2.320 131 G HA2 0.498 4.459 3.960 0.002 0.000 0.296 131 G HA3 0.498 4.459 3.960 0.002 0.000 0.296 131 G C -1.723 173.155 174.900 -0.037 0.000 1.306 131 G CA -0.680 44.386 45.100 -0.055 0.000 0.836 131 G HN 0.610 nan 8.290 nan 0.000 0.517 132 K N 0.194 120.578 120.400 -0.028 0.000 2.435 132 K HA 0.514 4.835 4.320 0.002 0.000 0.251 132 K C -0.957 175.631 176.600 -0.021 0.000 0.954 132 K CA -0.901 55.375 56.287 -0.019 0.000 0.820 132 K CB 2.347 34.842 32.500 -0.009 0.000 1.292 132 K HN 0.738 nan 8.250 nan 0.000 0.436 133 D N -0.333 120.055 120.400 -0.020 0.000 2.447 133 D HA 0.039 4.680 4.640 0.002 0.000 0.265 133 D C 0.329 176.617 176.300 -0.020 0.000 1.250 133 D CA -0.499 53.487 54.000 -0.024 0.000 1.046 133 D CB 0.287 41.074 40.800 -0.023 0.000 1.095 133 D HN 0.255 nan 8.370 nan 0.000 0.555 134 S N -1.607 114.079 115.700 -0.024 0.000 2.603 134 S HA -0.002 4.470 4.470 0.002 0.000 0.229 134 S C 0.860 175.452 174.600 -0.014 0.000 0.972 134 S CA 0.483 58.670 58.200 -0.022 0.000 0.935 134 S CB -0.634 62.548 63.200 -0.030 0.000 0.769 134 S HN 0.554 nan 8.310 nan 0.000 0.536 135 S N -0.581 115.112 115.700 -0.012 0.000 2.855 135 S HA 0.519 4.991 4.470 0.002 0.000 0.249 135 S C 1.062 175.659 174.600 -0.005 0.000 1.033 135 S CA 0.038 58.233 58.200 -0.008 0.000 1.038 135 S CB 0.298 63.492 63.200 -0.010 0.000 0.960 135 S HN 0.561 nan 8.310 nan 0.000 0.548 136 G N 0.499 109.297 108.800 -0.003 0.000 2.166 136 G HA2 -0.155 3.806 3.960 0.002 0.000 0.260 136 G HA3 -0.155 3.806 3.960 0.002 0.000 0.260 136 G C 0.185 175.083 174.900 -0.004 0.000 0.986 136 G CA 0.344 45.444 45.100 -0.001 0.000 0.683 136 G HN 1.222 nan 8.290 nan 0.000 0.527 137 K N 0.693 121.088 120.400 -0.008 0.000 2.253 137 K HA 0.719 5.040 4.320 0.002 0.000 0.277 137 K C 0.560 177.152 176.600 -0.013 0.000 1.053 137 K CA 0.135 56.416 56.287 -0.010 0.000 0.892 137 K CB 0.695 33.189 32.500 -0.011 0.000 1.102 137 K HN 0.692 nan 8.250 nan 0.000 0.469 138 K N 2.345 122.737 120.400 -0.013 0.000 2.559 138 K HA 0.130 4.451 4.320 0.002 0.000 0.279 138 K C 0.213 176.800 176.600 -0.022 0.000 0.967 138 K CA 0.382 56.658 56.287 -0.018 0.000 1.000 138 K CB -0.057 32.433 32.500 -0.016 0.000 0.890 138 K HN 0.760 nan 8.250 nan 0.000 0.501 139 I N -1.533 119.020 120.570 -0.029 0.000 3.145 139 I HA 0.466 4.637 4.170 0.002 0.000 0.313 139 I C -1.120 174.973 176.117 -0.041 0.000 1.122 139 I CA -0.958 60.322 61.300 -0.033 0.000 0.987 139 I CB 2.513 40.491 38.000 -0.036 0.000 1.236 139 I HN 0.336 nan 8.210 nan 0.000 0.453 140 S N 2.081 117.756 115.700 -0.041 0.000 2.733 140 S HA 0.678 5.150 4.470 0.002 0.000 0.294 140 S C -0.108 174.460 174.600 -0.053 0.000 1.149 140 S CA -0.570 57.602 58.200 -0.048 0.000 1.034 140 S CB 1.563 64.741 63.200 -0.037 0.000 1.015 140 S HN 0.974 nan 8.310 nan 0.000 0.486 141 A N 2.555 125.332 122.820 -0.073 0.000 2.587 141 A HA 0.123 4.445 4.320 0.002 0.000 0.233 141 A C 0.376 177.926 177.584 -0.057 0.000 1.049 141 A CA 0.160 52.148 52.037 -0.081 0.000 0.754 141 A CB 0.048 18.976 19.000 -0.121 0.000 0.977 141 A HN 0.770 nan 8.150 nan 0.000 0.509 142 D N 3.000 123.372 120.400 -0.046 0.000 2.317 142 D HA 0.212 4.853 4.640 0.002 0.000 0.252 142 D C -1.715 174.571 176.300 -0.024 0.000 1.174 142 D CA -1.688 52.295 54.000 -0.028 0.000 0.866 142 D CB 1.070 41.860 40.800 -0.017 0.000 1.127 142 D HN 0.139 nan 8.370 nan 0.000 0.467 143 P HA -0.204 nan 4.420 nan 0.000 0.219 143 P C 0.529 177.825 177.300 -0.006 0.000 1.147 143 P CA 1.603 64.694 63.100 -0.015 0.000 0.821 143 P CB 0.350 32.043 31.700 -0.012 0.000 0.771 144 A N -1.168 121.651 122.820 -0.002 0.000 1.942 144 A HA 0.010 4.332 4.320 0.002 0.000 0.209 144 A C 1.964 179.561 177.584 0.021 0.000 1.214 144 A CA 0.622 52.665 52.037 0.009 0.000 0.686 144 A CB -0.448 18.557 19.000 0.008 0.000 0.871 144 A HN 0.042 nan 8.150 nan 0.000 0.460 145 K N 0.454 120.864 120.400 0.017 0.000 2.360 145 K HA -0.099 4.222 4.320 0.002 0.000 0.201 145 K C 1.737 178.368 176.600 0.050 0.000 1.046 145 K CA 1.459 57.767 56.287 0.035 0.000 0.945 145 K CB -0.282 32.227 32.500 0.015 0.000 0.750 145 K HN 0.535 nan 8.250 nan 0.000 0.464 146 V N -1.423 118.501 119.914 0.017 0.000 2.878 146 V HA -0.050 4.071 4.120 0.002 0.000 0.250 146 V C 1.776 177.923 176.094 0.088 0.000 1.075 146 V CA 0.926 63.239 62.300 0.021 0.000 1.096 146 V CB -0.071 31.731 31.823 -0.035 0.000 0.724 146 V HN 0.086 nan 8.190 nan 0.000 0.467 147 E N 1.929 122.162 120.200 0.055 0.000 2.047 147 E HA -0.073 4.279 4.350 0.002 0.000 0.191 147 E C 2.448 179.085 176.600 0.062 0.000 0.987 147 E CA 1.624 58.051 56.400 0.045 0.000 0.799 147 E CB -0.618 29.096 29.700 0.022 0.000 0.752 147 E HN 0.683 nan 8.360 nan 0.000 0.449 148 A N 1.022 123.886 122.820 0.073 0.000 1.978 148 A HA -0.185 4.136 4.320 0.002 0.000 0.220 148 A C 2.042 179.680 177.584 0.090 0.000 1.170 148 A CA 1.143 53.221 52.037 0.067 0.000 0.636 148 A CB -0.768 18.274 19.000 0.071 0.000 0.810 148 A HN 0.220 nan 8.150 nan 0.000 0.448 149 F N 0.590 120.519 119.950 -0.035 0.000 2.075 149 F HA -0.145 4.383 4.527 0.001 0.000 0.297 149 F C 2.451 178.212 175.800 -0.066 0.000 1.113 149 F CA 1.969 59.934 58.000 -0.058 0.000 1.218 149 F CB -0.194 38.771 39.000 -0.058 0.000 0.984 149 F HN 0.125 nan 8.300 nan 0.000 0.472 150 R N -0.148 120.418 120.500 0.110 0.000 2.148 150 R HA -0.040 4.301 4.340 0.002 0.000 0.227 150 R C 2.332 178.591 176.300 -0.069 0.000 1.103 150 R CA 0.887 56.983 56.100 -0.006 0.000 0.983 150 R CB -0.682 29.635 30.300 0.028 0.000 0.874 150 R HN 0.355 nan 8.270 nan 0.000 0.451 151 A N 0.605 123.399 122.820 -0.043 0.000 1.855 151 A HA -0.172 4.149 4.320 0.002 0.000 0.215 151 A C 2.202 179.738 177.584 -0.079 0.000 1.191 151 A CA 1.770 53.778 52.037 -0.050 0.000 0.613 151 A CB -0.665 18.321 19.000 -0.024 0.000 0.829 151 A HN 0.289 nan 8.150 nan 0.000 0.442 152 S N -0.925 114.710 115.700 -0.109 0.000 2.382 152 S HA -0.120 4.351 4.470 0.002 0.000 0.228 152 S C 1.911 176.411 174.600 -0.167 0.000 1.027 152 S CA 1.464 59.584 58.200 -0.133 0.000 0.991 152 S CB -0.429 62.673 63.200 -0.162 0.000 0.823 152 S HN 0.292 nan 8.310 nan 0.000 0.469 153 L N 1.805 122.887 121.223 -0.235 0.000 2.042 153 L HA -0.003 4.338 4.340 0.002 0.000 0.210 153 L C 2.620 179.417 176.870 -0.122 0.000 1.076 153 L CA 1.946 56.651 54.840 -0.225 0.000 0.749 153 L CB -1.140 40.751 42.059 -0.280 0.000 0.893 153 L HN 0.297 nan 8.230 nan 0.000 0.432 154 S N -0.986 114.652 115.700 -0.104 0.000 2.402 154 S HA -0.119 4.353 4.470 0.002 0.000 0.229 154 S C 1.804 176.376 174.600 -0.047 0.000 1.021 154 S CA 0.677 58.837 58.200 -0.067 0.000 0.974 154 S CB -0.189 62.969 63.200 -0.070 0.000 0.800 154 S HN 0.369 nan 8.310 nan 0.000 0.484 155 K N 1.431 121.797 120.400 -0.056 0.000 2.280 155 K HA 0.046 4.368 4.320 0.002 0.000 0.202 155 K C 1.405 177.982 176.600 -0.039 0.000 1.047 155 K CA 0.662 56.923 56.287 -0.043 0.000 0.942 155 K CB -0.468 32.003 32.500 -0.048 0.000 0.739 155 K HN 0.430 nan 8.250 nan 0.000 0.457 156 L N 0.081 121.275 121.223 -0.047 0.000 2.650 156 L HA 0.076 4.417 4.340 0.002 0.000 0.235 156 L C 0.923 177.780 176.870 -0.021 0.000 1.149 156 L CA -0.232 54.583 54.840 -0.041 0.000 0.887 156 L CB -0.154 41.869 42.059 -0.060 0.000 1.021 156 L HN 0.049 nan 8.230 nan 0.000 0.441 157 G N -1.631 107.164 108.800 -0.008 0.000 2.616 157 G HA2 0.191 4.152 3.960 0.002 0.000 0.294 157 G HA3 0.191 4.152 3.960 0.002 0.000 0.294 157 G C -0.706 174.202 174.900 0.013 0.000 1.489 157 G CA -0.495 44.608 45.100 0.005 0.000 0.836 157 G HN -0.159 nan 8.290 nan 0.000 0.527 158 D N -0.825 119.582 120.400 0.012 0.000 2.183 158 D HA 0.020 4.661 4.640 0.002 0.000 0.205 158 D C 1.521 177.838 176.300 0.028 0.000 0.962 158 D CA 1.595 55.604 54.000 0.015 0.000 0.849 158 D CB 0.523 41.328 40.800 0.009 0.000 0.978 158 D HN 0.502 nan 8.370 nan 0.000 0.488 159 V N -1.251 118.683 119.914 0.032 0.000 2.628 159 V HA 0.507 4.629 4.120 0.002 0.000 0.306 159 V C -0.893 175.246 176.094 0.075 0.000 1.045 159 V CA -1.244 61.084 62.300 0.047 0.000 0.905 159 V CB 1.752 33.587 31.823 0.019 0.000 0.997 159 V HN 0.020 nan 8.190 nan 0.000 0.436 160 Y N 3.213 123.497 120.300 -0.028 0.000 2.341 160 Y HA 0.797 5.348 4.550 0.002 0.000 0.337 160 Y C -0.786 175.091 175.900 -0.038 0.000 1.014 160 Y CA -0.866 57.214 58.100 -0.035 0.000 1.111 160 Y CB 1.944 40.385 38.460 -0.031 0.000 1.194 160 Y HN 0.610 nan 8.280 nan 0.000 0.462 161 V N 6.625 126.029 119.914 -0.851 0.000 2.483 161 V HA 0.286 4.407 4.120 0.002 0.000 0.297 161 V C -0.899 174.656 176.094 -0.898 0.000 1.027 161 V CA -1.098 60.791 62.300 -0.685 0.000 0.855 161 V CB 1.641 33.241 31.823 -0.370 0.000 0.995 161 V HN 0.864 nan 8.190 nan 0.000 0.424 162 N N 2.574 120.898 118.700 -0.626 0.000 2.469 162 N HA 0.337 5.078 4.740 0.002 0.000 0.253 162 N C -0.838 174.582 175.510 -0.149 0.000 0.970 162 N CA -0.360 52.494 53.050 -0.326 0.000 0.940 162 N CB 0.975 39.447 38.487 -0.024 0.000 1.128 162 N HN 0.709 nan 8.380 nan 0.000 0.503 163 D N 3.141 123.461 120.400 -0.133 0.000 2.788 163 D HA 0.266 4.907 4.640 0.002 0.000 0.289 163 D C -0.875 175.424 176.300 -0.002 0.000 1.340 163 D CA -0.162 53.800 54.000 -0.064 0.000 0.831 163 D CB 0.410 41.138 40.800 -0.119 0.000 1.103 163 D HN 0.529 nan 8.370 nan 0.000 0.476 164 A N 0.637 123.476 122.820 0.030 0.000 3.218 164 A HA 0.209 4.530 4.320 0.002 0.000 0.321 164 A C 0.791 178.441 177.584 0.110 0.000 1.012 164 A CA -0.607 51.467 52.037 0.062 0.000 0.948 164 A CB -0.794 18.223 19.000 0.030 0.000 1.050 164 A HN 0.257 nan 8.150 nan 0.000 0.492 165 F N 1.420 121.401 119.950 0.051 0.000 2.147 165 F HA -0.169 4.359 4.527 0.002 0.000 0.301 165 F C 1.919 177.765 175.800 0.077 0.000 1.084 165 F CA 2.395 60.435 58.000 0.066 0.000 1.268 165 F CB -0.096 38.956 39.000 0.086 0.000 1.009 165 F HN 0.408 nan 8.300 nan 0.000 0.486 166 G N -1.547 107.272 108.800 0.032 0.000 2.708 166 G HA2 -0.089 3.872 3.960 0.002 0.000 0.210 166 G HA3 -0.089 3.872 3.960 0.002 0.000 0.210 166 G C 0.946 175.875 174.900 0.047 0.000 1.141 166 G CA 1.187 46.271 45.100 -0.027 0.000 0.788 166 G HN 0.427 nan 8.290 nan 0.000 0.531 167 T N -0.432 114.130 114.554 0.014 0.000 3.209 167 T HA 0.402 4.753 4.350 0.002 0.000 0.295 167 T C 1.906 176.506 174.700 -0.167 0.000 0.977 167 T CA 0.279 62.365 62.100 -0.024 0.000 0.922 167 T CB 0.871 69.739 68.868 -0.000 0.000 1.152 167 T HN 0.235 nan 8.240 nan 0.000 0.527 168 A N 1.773 124.514 122.820 -0.131 0.000 2.239 168 A HA -0.040 4.282 4.320 0.002 0.000 0.209 168 A C 1.855 179.354 177.584 -0.142 0.000 1.171 168 A CA 0.707 52.653 52.037 -0.153 0.000 0.768 168 A CB -0.621 18.270 19.000 -0.181 0.000 0.790 168 A HN 0.710 nan 8.150 nan 0.000 0.478 169 H N -1.591 117.311 119.070 -0.280 0.000 2.553 169 H HA 0.236 4.794 4.556 0.002 0.000 0.265 169 H C -0.044 175.154 175.328 -0.217 0.000 0.964 169 H CA -0.064 55.850 56.048 -0.224 0.000 1.156 169 H CB -0.041 29.589 29.762 -0.221 0.000 1.411 169 H HN 0.141 nan 8.280 nan 0.000 0.558 170 R N 1.116 121.178 120.500 -0.730 0.000 2.393 170 R HA 0.480 4.821 4.340 0.002 0.000 0.310 170 R C -0.221 175.791 176.300 -0.479 0.000 0.968 170 R CA -0.184 55.455 56.100 -0.768 0.000 0.867 170 R CB 1.573 31.064 30.300 -1.348 0.000 1.124 170 R HN 0.260 nan 8.270 nan 0.000 0.450 171 A N 4.201 126.861 122.820 -0.267 0.000 3.019 171 A HA 0.138 4.460 4.320 0.002 0.000 0.262 171 A C -0.033 177.582 177.584 0.052 0.000 1.509 171 A CA -0.198 51.787 52.037 -0.087 0.000 1.159 171 A CB -0.721 18.254 19.000 -0.042 0.000 1.042 171 A HN 0.691 nan 8.150 nan 0.000 0.641 172 H N -0.689 118.326 119.070 -0.092 0.000 2.546 172 H HA 0.199 4.756 4.556 0.002 0.000 0.365 172 H C 1.269 176.579 175.328 -0.030 0.000 1.220 172 H CA -0.445 55.561 56.048 -0.071 0.000 1.386 172 H CB 1.034 30.744 29.762 -0.087 0.000 1.510 172 H HN 0.423 nan 8.280 nan 0.000 0.591 173 S N 0.747 116.525 115.700 0.129 0.000 2.378 173 S HA -0.259 4.212 4.470 0.002 0.000 0.221 173 S C 2.308 176.965 174.600 0.094 0.000 1.037 173 S CA 1.887 60.162 58.200 0.125 0.000 1.069 173 S CB -0.533 62.826 63.200 0.265 0.000 1.006 173 S HN 0.811 nan 8.310 nan 0.000 0.423 174 S N 0.975 116.757 115.700 0.137 0.000 2.488 174 S HA -0.053 4.419 4.470 0.002 0.000 0.246 174 S C 1.585 176.251 174.600 0.110 0.000 0.992 174 S CA 0.979 59.247 58.200 0.113 0.000 0.963 174 S CB -0.386 62.899 63.200 0.141 0.000 0.754 174 S HN 0.274 nan 8.310 nan 0.000 0.519 175 M N 0.989 120.634 119.600 0.076 0.000 2.447 175 M HA 0.223 4.704 4.480 0.002 0.000 0.266 175 M C 1.376 177.664 176.300 -0.019 0.000 1.120 175 M CA 0.924 56.253 55.300 0.049 0.000 1.166 175 M CB -0.072 32.525 32.600 -0.006 0.000 1.349 175 M HN 0.458 nan 8.290 nan 0.000 0.463 176 V N -3.740 116.144 119.914 -0.051 0.000 3.047 176 V HA 0.600 4.721 4.120 0.002 0.000 0.374 176 V C 0.668 176.703 176.094 -0.100 0.000 1.399 176 V CA 0.170 62.417 62.300 -0.088 0.000 1.251 176 V CB -0.354 31.439 31.823 -0.050 0.000 1.228 176 V HN 0.283 nan 8.190 nan 0.000 0.589 177 G N -0.067 108.658 108.800 -0.124 0.000 2.945 177 G HA2 0.293 4.254 3.960 0.002 0.000 0.225 177 G HA3 0.293 4.254 3.960 0.002 0.000 0.225 177 G C 0.293 175.103 174.900 -0.150 0.000 1.046 177 G CA 0.222 45.267 45.100 -0.093 0.000 0.842 177 G HN 0.386 nan 8.290 nan 0.000 0.543 178 V N 1.985 121.728 119.914 -0.286 0.000 2.479 178 V HA 0.112 4.233 4.120 0.002 0.000 0.281 178 V C 0.073 176.011 176.094 -0.260 0.000 1.031 178 V CA -0.240 61.867 62.300 -0.322 0.000 1.038 178 V CB 0.912 32.372 31.823 -0.604 0.000 0.981 178 V HN 0.403 nan 8.190 nan 0.000 0.478 179 N N 6.403 125.016 118.700 -0.145 0.000 2.678 179 N HA 0.485 5.226 4.740 0.002 0.000 0.231 179 N C -1.170 174.304 175.510 -0.060 0.000 1.038 179 N CA -0.392 52.601 53.050 -0.094 0.000 0.932 179 N CB 0.414 38.863 38.487 -0.064 0.000 1.176 179 N HN 0.578 nan 8.380 nan 0.000 0.511 180 L N 3.232 124.427 121.223 -0.047 0.000 2.409 180 L HA 0.426 4.767 4.340 0.002 0.000 0.262 180 L C -1.637 175.240 176.870 0.012 0.000 0.992 180 L CA -1.968 52.871 54.840 -0.001 0.000 0.817 180 L CB 2.433 44.518 42.059 0.043 0.000 1.350 180 L HN 0.290 nan 8.230 nan 0.000 0.411 181 P HA -0.154 nan 4.420 nan 0.000 0.218 181 P C -0.617 176.700 177.300 0.029 0.000 1.146 181 P CA 1.400 64.510 63.100 0.017 0.000 0.820 181 P CB 0.218 31.927 31.700 0.015 0.000 0.778 182 Q N -1.107 118.722 119.800 0.048 0.000 2.285 182 Q HA 0.373 4.714 4.340 0.002 0.000 0.269 182 Q C -0.845 175.230 176.000 0.125 0.000 1.030 182 Q CA -0.724 55.118 55.803 0.064 0.000 0.788 182 Q CB 2.073 30.840 28.738 0.047 0.000 1.266 182 Q HN -0.213 nan 8.270 nan 0.000 0.438 183 K N 1.647 122.134 120.400 0.145 0.000 2.484 183 K HA 0.527 4.848 4.320 0.002 0.000 0.226 183 K C -0.662 176.035 176.600 0.162 0.000 1.031 183 K CA -0.029 56.437 56.287 0.298 0.000 1.026 183 K CB 1.366 34.021 32.500 0.258 0.000 1.412 183 K HN 0.624 nan 8.250 nan 0.000 0.492 184 A N 1.105 123.962 122.820 0.062 0.000 2.388 184 A HA 0.762 5.083 4.320 0.002 0.000 0.280 184 A C -0.261 177.294 177.584 -0.048 0.000 1.377 184 A CA -0.444 51.591 52.037 -0.004 0.000 0.863 184 A CB 0.441 19.416 19.000 -0.041 0.000 1.416 184 A HN 0.565 nan 8.150 nan 0.000 0.517 185 S N -1.761 113.902 115.700 -0.062 0.000 2.549 185 S HA 0.679 5.151 4.470 0.002 0.000 0.280 185 S C 0.120 174.643 174.600 -0.128 0.000 1.109 185 S CA -0.156 58.004 58.200 -0.067 0.000 0.905 185 S CB 1.123 64.331 63.200 0.014 0.000 1.081 185 S HN 1.543 nan 8.310 nan 0.000 0.477 186 G N 0.372 109.081 108.800 -0.151 0.000 2.651 186 G HA2 0.433 4.394 3.960 0.002 0.000 0.260 186 G HA3 0.433 4.394 3.960 0.002 0.000 0.260 186 G C 0.090 174.931 174.900 -0.097 0.000 1.216 186 G CA -0.686 44.265 45.100 -0.248 0.000 0.913 186 G HN 0.571 nan 8.290 nan 0.000 0.535 187 F N -0.444 119.474 119.950 -0.055 0.000 2.234 187 F HA 0.015 4.543 4.527 0.003 0.000 0.299 187 F C 2.475 178.275 175.800 -0.000 0.000 1.087 187 F CA 0.224 58.199 58.000 -0.042 0.000 1.340 187 F CB -0.796 38.178 39.000 -0.044 0.000 1.031 187 F HN 0.170 nan 8.300 nan 0.000 0.500 188 L N -0.479 120.857 121.223 0.189 0.000 2.027 188 L HA -0.177 4.165 4.340 0.002 0.000 0.206 188 L C 2.562 179.510 176.870 0.129 0.000 1.074 188 L CA 1.633 56.563 54.840 0.150 0.000 0.745 188 L CB -0.822 41.313 42.059 0.127 0.000 0.898 188 L HN 0.176 nan 8.230 nan 0.000 0.433 189 M N -1.251 118.425 119.600 0.127 0.000 2.296 189 M HA -0.210 4.272 4.480 0.002 0.000 0.265 189 M C 2.167 178.526 176.300 0.098 0.000 1.064 189 M CA 1.440 56.839 55.300 0.164 0.000 1.109 189 M CB 0.025 32.738 32.600 0.187 0.000 1.396 189 M HN 0.075 nan 8.290 nan 0.000 0.430 190 K N 1.152 121.605 120.400 0.089 0.000 2.002 190 K HA -0.194 4.128 4.320 0.002 0.000 0.209 190 K C 1.927 178.535 176.600 0.013 0.000 1.048 190 K CA 2.071 58.396 56.287 0.064 0.000 0.930 190 K CB -0.488 32.074 32.500 0.102 0.000 0.714 190 K HN 0.358 nan 8.250 nan 0.000 0.438 191 K N 0.163 120.581 120.400 0.030 0.000 2.152 191 K HA -0.179 4.142 4.320 0.002 0.000 0.206 191 K C 1.710 178.228 176.600 -0.137 0.000 1.048 191 K CA 1.591 57.878 56.287 -0.000 0.000 0.933 191 K CB -0.024 32.533 32.500 0.095 0.000 0.721 191 K HN 0.213 nan 8.250 nan 0.000 0.447 192 E N 0.919 121.023 120.200 -0.160 0.000 2.031 192 E HA -0.199 4.152 4.350 0.002 0.000 0.193 192 E C 2.193 178.686 176.600 -0.178 0.000 0.994 192 E CA 1.128 57.320 56.400 -0.346 0.000 0.800 192 E CB -0.269 28.882 29.700 -0.915 0.000 0.752 192 E HN 0.371 nan 8.360 nan 0.000 0.447 193 L N 1.293 122.459 121.223 -0.094 0.000 1.989 193 L HA -0.230 4.111 4.340 0.002 0.000 0.211 193 L C 2.233 179.094 176.870 -0.015 0.000 1.071 193 L CA 1.290 56.155 54.840 0.042 0.000 0.749 193 L CB -0.614 41.490 42.059 0.075 0.000 0.890 193 L HN 0.037 nan 8.230 nan 0.000 0.431 194 D N -0.536 119.802 120.400 -0.103 0.000 2.160 194 D HA -0.254 4.387 4.640 0.002 0.000 0.189 194 D C 1.992 178.094 176.300 -0.329 0.000 1.003 194 D CA 1.832 55.697 54.000 -0.225 0.000 0.846 194 D CB -0.449 40.163 40.800 -0.313 0.000 0.949 194 D HN 0.267 nan 8.370 nan 0.000 0.446 195 Y N -0.376 119.724 120.300 -0.333 0.000 2.092 195 Y HA -0.129 4.423 4.550 0.002 0.000 0.282 195 Y C 2.439 178.130 175.900 -0.348 0.000 1.126 195 Y CA 0.988 58.835 58.100 -0.422 0.000 1.111 195 Y CB -0.784 37.247 38.460 -0.715 0.000 0.987 195 Y HN -0.073 nan 8.280 nan 0.000 0.489 196 F N -0.479 119.458 119.950 -0.022 0.000 2.192 196 F HA -0.188 4.340 4.527 0.002 0.000 0.301 196 F C 1.685 177.473 175.800 -0.019 0.000 1.079 196 F CA 1.292 59.291 58.000 -0.001 0.000 1.303 196 F CB -0.667 38.350 39.000 0.028 0.000 1.024 196 F HN -0.214 nan 8.300 nan 0.000 0.494 197 S N 0.203 115.961 115.700 0.097 0.000 3.548 197 S HA 0.199 4.670 4.470 0.002 0.000 0.195 197 S C 1.011 175.579 174.600 -0.053 0.000 1.432 197 S CA -0.241 57.980 58.200 0.034 0.000 1.087 197 S CB -0.362 62.856 63.200 0.029 0.000 1.337 197 S HN 0.594 nan 8.310 nan 0.000 0.505 198 K N -0.871 119.482 120.400 -0.079 0.000 2.400 198 K HA 0.295 4.617 4.320 0.002 0.000 0.155 198 K C 1.305 177.794 176.600 -0.184 0.000 1.954 198 K CA 0.310 56.511 56.287 -0.142 0.000 1.203 198 K CB -0.698 31.678 32.500 -0.207 0.000 2.000 198 K HN 0.161 nan 8.250 nan 0.000 0.532 199 A N 1.084 123.802 122.820 -0.170 0.000 2.123 199 A HA 0.314 4.635 4.320 0.002 0.000 0.214 199 A C 1.542 179.083 177.584 -0.072 0.000 1.152 199 A CA 0.618 52.491 52.037 -0.273 0.000 0.728 199 A CB -0.179 18.739 19.000 -0.136 0.000 0.814 199 A HN 0.240 nan 8.150 nan 0.000 0.464 200 L N -1.343 119.886 121.223 0.010 0.000 2.906 200 L HA 0.266 4.608 4.340 0.002 0.000 0.255 200 L C 1.467 178.359 176.870 0.036 0.000 1.166 200 L CA 0.134 55.014 54.840 0.066 0.000 0.977 200 L CB 0.428 42.548 42.059 0.101 0.000 1.313 200 L HN 0.308 nan 8.230 nan 0.000 0.549 201 E N 0.087 120.284 120.200 -0.004 0.000 2.870 201 E HA 0.157 4.508 4.350 0.002 0.000 0.185 201 E C 0.406 176.994 176.600 -0.019 0.000 1.084 201 E CA -0.138 56.258 56.400 -0.007 0.000 1.246 201 E CB 0.910 30.599 29.700 -0.018 0.000 1.382 201 E HN -0.021 nan 8.360 nan 0.000 0.492 202 K N 2.460 122.830 120.400 -0.049 0.000 2.752 202 K HA 0.242 4.564 4.320 0.002 0.000 0.199 202 K C -2.783 173.762 176.600 -0.091 0.000 1.069 202 K CA -1.815 54.441 56.287 -0.051 0.000 1.033 202 K CB 1.342 33.813 32.500 -0.047 0.000 1.229 202 K HN -0.061 nan 8.250 nan 0.000 0.572 203 P HA 0.039 nan 4.420 nan 0.000 0.271 203 P C -0.634 176.597 177.300 -0.115 0.000 1.216 203 P CA -0.121 62.851 63.100 -0.213 0.000 0.776 203 P CB 0.857 32.337 31.700 -0.366 0.000 0.881 204 E N 3.028 123.152 120.200 -0.127 0.000 2.418 204 E HA 0.126 4.477 4.350 0.002 0.000 0.261 204 E C 0.455 177.046 176.600 -0.016 0.000 1.070 204 E CA 0.298 56.661 56.400 -0.061 0.000 0.931 204 E CB 0.569 30.236 29.700 -0.055 0.000 0.954 204 E HN 0.427 nan 8.360 nan 0.000 0.439 205 R N 1.658 122.157 120.500 -0.002 0.000 2.750 205 R HA 0.452 4.793 4.340 0.002 0.000 0.281 205 R C -2.421 173.881 176.300 0.003 0.000 0.972 205 R CA -2.009 54.095 56.100 0.005 0.000 0.912 205 R CB 1.113 31.402 30.300 -0.019 0.000 1.187 205 R HN 0.253 nan 8.270 nan 0.000 0.464 206 P HA 0.019 nan 4.420 nan 0.000 0.271 206 P C -1.128 176.184 177.300 0.020 0.000 1.216 206 P CA -0.127 62.908 63.100 -0.108 0.000 0.771 206 P CB 0.314 31.933 31.700 -0.134 0.000 0.864 207 F N 5.311 125.125 119.950 -0.227 0.000 2.375 207 F HA 0.504 5.032 4.527 0.002 0.000 0.361 207 F C -1.353 174.384 175.800 -0.106 0.000 1.117 207 F CA -1.992 55.939 58.000 -0.115 0.000 1.037 207 F CB 0.203 39.149 39.000 -0.090 0.000 1.192 207 F HN 0.095 nan 8.300 nan 0.000 0.452 208 L N 6.300 127.620 121.223 0.163 0.000 2.322 208 L HA 0.912 5.254 4.340 0.002 0.000 0.279 208 L C -1.167 175.684 176.870 -0.032 0.000 1.036 208 L CA -0.250 54.601 54.840 0.019 0.000 0.807 208 L CB 1.525 43.716 42.059 0.220 0.000 1.226 208 L HN 0.736 nan 8.230 nan 0.000 0.433 209 A N 6.100 128.817 122.820 -0.172 0.000 2.319 209 A HA 0.715 5.036 4.320 0.002 0.000 0.310 209 A C -0.819 176.728 177.584 -0.063 0.000 1.152 209 A CA -0.425 51.579 52.037 -0.055 0.000 0.783 209 A CB 0.571 19.485 19.000 -0.144 0.000 1.184 209 A HN 0.714 nan 8.150 nan 0.000 0.474 210 I N 3.511 124.070 120.570 -0.018 0.000 2.306 210 I HA 0.243 4.414 4.170 0.002 0.000 0.288 210 I C -0.810 175.316 176.117 0.014 0.000 1.036 210 I CA -0.045 61.164 61.300 -0.151 0.000 1.221 210 I CB 0.915 38.633 38.000 -0.470 0.000 1.385 210 I HN 0.483 nan 8.210 nan 0.000 0.472 211 L N 6.488 127.699 121.223 -0.020 0.000 2.276 211 L HA 0.566 4.908 4.340 0.002 0.000 0.286 211 L C 0.738 177.640 176.870 0.053 0.000 1.024 211 L CA -0.341 54.535 54.840 0.061 0.000 0.826 211 L CB 1.244 43.315 42.059 0.020 0.000 1.211 211 L HN 0.605 nan 8.230 nan 0.000 0.422 212 G N 1.259 110.152 108.800 0.155 0.000 2.488 212 G HA2 0.807 4.768 3.960 0.002 0.000 0.318 212 G HA3 0.807 4.768 3.960 0.002 0.000 0.318 212 G C -0.152 174.823 174.900 0.126 0.000 1.188 212 G CA 0.118 45.305 45.100 0.145 0.000 0.944 212 G HN 0.802 nan 8.290 nan 0.000 0.495 213 G N -2.023 106.849 108.800 0.120 0.000 2.404 213 G HA2 0.592 4.553 3.960 0.002 0.000 0.253 213 G HA3 0.592 4.553 3.960 0.002 0.000 0.253 213 G C -0.115 174.855 174.900 0.117 0.000 1.253 213 G CA 0.898 46.067 45.100 0.114 0.000 0.917 213 G HN 1.778 nan 8.290 nan 0.000 0.480 214 A N -1.610 121.279 122.820 0.115 0.000 1.472 214 A HA 0.479 4.800 4.320 0.002 0.000 0.214 214 A C -0.048 177.609 177.584 0.121 0.000 1.836 214 A CA 0.919 53.028 52.037 0.120 0.000 1.436 214 A CB -0.152 18.903 19.000 0.092 0.000 1.362 214 A HN 0.841 nan 8.150 nan 0.000 0.359 215 K N 1.821 122.282 120.400 0.101 0.000 2.294 215 K HA 0.423 4.744 4.320 0.002 0.000 0.288 215 K C 0.728 177.396 176.600 0.113 0.000 1.072 215 K CA 0.368 56.710 56.287 0.093 0.000 0.960 215 K CB 0.425 32.969 32.500 0.073 0.000 1.043 215 K HN 0.175 nan 8.250 nan 0.000 0.455 216 V N 1.512 121.503 119.914 0.129 0.000 2.453 216 V HA -0.187 3.935 4.120 0.002 0.000 0.247 216 V C 2.106 178.268 176.094 0.113 0.000 1.048 216 V CA 1.239 63.634 62.300 0.159 0.000 1.049 216 V CB -0.451 31.462 31.823 0.150 0.000 0.672 216 V HN 0.616 nan 8.190 nan 0.000 0.457 217 K N 1.103 121.551 120.400 0.080 0.000 2.097 217 K HA -0.114 4.208 4.320 0.002 0.000 0.205 217 K C 0.645 177.282 176.600 0.061 0.000 1.050 217 K CA 1.331 57.654 56.287 0.059 0.000 0.938 217 K CB -0.394 32.133 32.500 0.045 0.000 0.718 217 K HN 0.512 nan 8.250 nan 0.000 0.442 218 D N -0.010 120.430 120.400 0.066 0.000 3.072 218 D HA 0.130 4.771 4.640 0.002 0.000 0.250 218 D C 0.364 176.707 176.300 0.071 0.000 1.304 218 D CA 0.025 54.061 54.000 0.060 0.000 0.861 218 D CB 0.581 41.413 40.800 0.053 0.000 1.062 218 D HN -0.012 nan 8.370 nan 0.000 0.481 219 K N -0.477 119.973 120.400 0.082 0.000 2.479 219 K HA 0.110 4.431 4.320 0.002 0.000 0.175 219 K C 1.407 178.066 176.600 0.098 0.000 1.873 219 K CA -0.103 56.239 56.287 0.092 0.000 1.147 219 K CB 0.220 32.788 32.500 0.114 0.000 1.777 219 K HN 0.178 nan 8.250 nan 0.000 0.558 220 I N 1.878 122.508 120.570 0.100 0.000 2.423 220 I HA -0.270 3.901 4.170 0.002 0.000 0.254 220 I C 2.106 178.269 176.117 0.077 0.000 1.151 220 I CA 1.591 62.951 61.300 0.099 0.000 1.421 220 I CB 0.223 38.273 38.000 0.083 0.000 1.079 220 I HN 0.272 nan 8.210 nan 0.000 0.431 221 Q N 0.007 119.845 119.800 0.063 0.000 2.245 221 Q HA -0.189 4.153 4.340 0.002 0.000 0.201 221 Q C 2.090 178.124 176.000 0.056 0.000 0.955 221 Q CA 0.984 56.819 55.803 0.053 0.000 0.870 221 Q CB 0.158 28.922 28.738 0.044 0.000 0.945 221 Q HN 0.520 nan 8.270 nan 0.000 0.461 222 L N 0.202 121.463 121.223 0.063 0.000 2.102 222 L HA -0.024 4.317 4.340 0.002 0.000 0.202 222 L C 1.847 178.757 176.870 0.066 0.000 1.076 222 L CA 1.430 56.310 54.840 0.067 0.000 0.761 222 L CB -0.319 41.782 42.059 0.071 0.000 0.921 222 L HN 0.186 nan 8.230 nan 0.000 0.444 223 I N -0.579 120.033 120.570 0.069 0.000 2.252 223 I HA -0.277 3.894 4.170 0.002 0.000 0.245 223 I C 2.345 178.492 176.117 0.050 0.000 1.102 223 I CA 1.222 62.556 61.300 0.056 0.000 1.385 223 I CB -0.496 37.555 38.000 0.085 0.000 1.064 223 I HN 0.211 nan 8.210 nan 0.000 0.414 224 K N 0.599 121.036 120.400 0.061 0.000 2.147 224 K HA -0.196 4.125 4.320 0.002 0.000 0.205 224 K C 1.937 178.564 176.600 0.044 0.000 1.049 224 K CA 1.560 57.879 56.287 0.052 0.000 0.936 224 K CB -0.206 32.326 32.500 0.053 0.000 0.722 224 K HN 0.210 nan 8.250 nan 0.000 0.446 225 N N 0.533 119.263 118.700 0.050 0.000 2.148 225 N HA -0.076 4.665 4.740 0.002 0.000 0.186 225 N C 1.660 177.205 175.510 0.058 0.000 1.031 225 N CA 1.138 54.221 53.050 0.055 0.000 0.848 225 N CB 0.049 38.574 38.487 0.064 0.000 1.005 225 N HN -0.036 nan 8.380 nan 0.000 0.427 226 M N 0.072 119.707 119.600 0.058 0.000 2.202 226 M HA -0.105 4.376 4.480 0.002 0.000 0.262 226 M C 1.500 177.787 176.300 -0.022 0.000 1.063 226 M CA 0.763 56.088 55.300 0.041 0.000 1.097 226 M CB -0.972 31.642 32.600 0.023 0.000 1.382 226 M HN 0.209 nan 8.290 nan 0.000 0.413 227 L N 0.507 121.721 121.223 -0.014 0.000 2.261 227 L HA -0.192 4.149 4.340 0.002 0.000 0.216 227 L C 1.463 178.320 176.870 -0.021 0.000 1.114 227 L CA 1.673 56.495 54.840 -0.030 0.000 0.777 227 L CB -0.895 41.164 42.059 0.001 0.000 0.910 227 L HN 0.207 nan 8.230 nan 0.000 0.440 228 D N -0.758 119.647 120.400 0.008 0.000 2.355 228 D HA -0.034 4.607 4.640 0.002 0.000 0.218 228 D C 1.508 177.827 176.300 0.031 0.000 1.004 228 D CA 0.567 54.579 54.000 0.020 0.000 0.880 228 D CB 0.253 41.075 40.800 0.037 0.000 0.911 228 D HN 0.514 nan 8.370 nan 0.000 0.528 229 K N -1.002 119.421 120.400 0.037 0.000 2.585 229 K HA 0.136 4.457 4.320 0.002 0.000 0.210 229 K C 0.287 176.918 176.600 0.053 0.000 1.294 229 K CA -0.114 56.238 56.287 0.108 0.000 1.025 229 K CB 0.659 33.301 32.500 0.236 0.000 1.076 229 K HN -0.037 nan 8.250 nan 0.000 0.613 230 V N -0.696 119.060 119.914 -0.263 0.000 2.617 230 V HA 0.367 4.488 4.120 0.002 0.000 0.298 230 V C 0.450 176.302 176.094 -0.403 0.000 1.048 230 V CA -0.759 61.133 62.300 -0.680 0.000 0.964 230 V CB 1.546 32.890 31.823 -0.797 0.000 1.004 230 V HN 0.068 nan 8.190 nan 0.000 0.466 231 N N 1.897 120.296 118.700 -0.502 0.000 2.305 231 N HA 0.233 4.975 4.740 0.002 0.000 0.179 231 N C 0.025 175.238 175.510 -0.495 0.000 1.019 231 N CA 1.045 53.746 53.050 -0.581 0.000 0.869 231 N CB 0.145 38.042 38.487 -0.984 0.000 1.000 231 N HN 0.750 nan 8.380 nan 0.000 0.431 232 F N -0.163 119.666 119.950 -0.201 0.000 2.598 232 F HA 0.584 5.112 4.527 0.002 0.000 0.327 232 F C 0.036 175.682 175.800 -0.257 0.000 1.057 232 F CA -1.192 56.690 58.000 -0.196 0.000 0.957 232 F CB 2.205 41.110 39.000 -0.158 0.000 1.278 232 F HN -0.308 nan 8.300 nan 0.000 0.484 233 M N 2.989 122.565 119.600 -0.040 0.000 2.255 233 M HA 0.489 4.970 4.480 0.002 0.000 0.275 233 M C -2.240 173.903 176.300 -0.261 0.000 1.050 233 M CA -0.170 55.026 55.300 -0.172 0.000 0.978 233 M CB 1.864 34.342 32.600 -0.203 0.000 1.761 233 M HN 0.560 nan 8.290 nan 0.000 0.479 234 I N 5.922 126.333 120.570 -0.265 0.000 2.330 234 I HA 0.406 4.577 4.170 0.002 0.000 0.289 234 I C -0.673 175.241 176.117 -0.339 0.000 1.001 234 I CA -0.519 60.583 61.300 -0.329 0.000 1.193 234 I CB 1.464 39.284 38.000 -0.300 0.000 1.345 234 I HN 0.640 nan 8.210 nan 0.000 0.461 235 I N 6.101 126.401 120.570 -0.450 0.000 2.330 235 I HA 0.370 4.542 4.170 0.002 0.000 0.286 235 I C 0.699 176.685 176.117 -0.219 0.000 1.025 235 I CA -0.066 61.012 61.300 -0.370 0.000 1.197 235 I CB 1.193 38.847 38.000 -0.577 0.000 1.358 235 I HN 0.639 nan 8.210 nan 0.000 0.467 236 G N 3.459 112.177 108.800 -0.136 0.000 2.705 236 G HA2 0.809 4.770 3.960 0.002 0.000 0.299 236 G HA3 0.809 4.770 3.960 0.002 0.000 0.299 236 G C -0.129 174.765 174.900 -0.009 0.000 1.315 236 G CA -0.259 44.802 45.100 -0.065 0.000 1.045 236 G HN 0.878 nan 8.290 nan 0.000 0.517 237 G N -2.066 106.751 108.800 0.029 0.000 2.631 237 G HA2 0.358 4.319 3.960 0.002 0.000 0.504 237 G HA3 0.358 4.319 3.960 0.002 0.000 0.504 237 G C 0.910 175.835 174.900 0.041 0.000 1.306 237 G CA 0.178 45.323 45.100 0.075 0.000 0.897 237 G HN 1.717 nan 8.290 nan 0.000 0.520 238 G N -0.300 108.589 108.800 0.148 0.000 2.813 238 G HA2 0.306 4.267 3.960 0.002 0.000 0.209 238 G HA3 0.306 4.267 3.960 0.002 0.000 0.209 238 G C 1.709 176.750 174.900 0.236 0.000 1.150 238 G CA 1.508 46.783 45.100 0.292 0.000 0.785 238 G HN 1.306 nan 8.290 nan 0.000 0.535 239 M N -0.624 119.068 119.600 0.154 0.000 2.558 239 M HA 0.450 4.931 4.480 0.002 0.000 0.255 239 M C 2.357 178.831 176.300 0.290 0.000 1.113 239 M CA 0.981 56.419 55.300 0.231 0.000 1.097 239 M CB 0.048 32.797 32.600 0.249 0.000 1.426 239 M HN 0.037 nan 8.290 nan 0.000 0.488 240 A N 0.567 123.415 122.820 0.047 0.000 1.972 240 A HA -0.102 4.220 4.320 0.002 0.000 0.219 240 A C 1.756 179.290 177.584 -0.084 0.000 1.169 240 A CA 1.204 53.233 52.037 -0.014 0.000 0.635 240 A CB -1.173 17.723 19.000 -0.172 0.000 0.810 240 A HN 0.672 nan 8.150 nan 0.000 0.446 241 Y N 0.145 120.498 120.300 0.087 0.000 2.242 241 Y HA -0.158 4.394 4.550 0.002 0.000 0.291 241 Y C 2.890 178.756 175.900 -0.057 0.000 1.137 241 Y CA 1.505 59.576 58.100 -0.048 0.000 1.181 241 Y CB -0.762 37.624 38.460 -0.123 0.000 0.989 241 Y HN 0.237 nan 8.280 nan 0.000 0.527 242 T N 0.299 114.934 114.554 0.136 0.000 2.788 242 T HA -0.162 4.189 4.350 0.002 0.000 0.268 242 T C 1.428 176.060 174.700 -0.114 0.000 1.044 242 T CA 1.444 63.538 62.100 -0.010 0.000 1.139 242 T CB -0.491 68.368 68.868 -0.015 0.000 0.867 242 T HN 0.149 nan 8.240 nan 0.000 0.454 243 F N 1.127 120.991 119.950 -0.144 0.000 2.060 243 F HA 0.110 4.638 4.527 0.002 0.000 0.295 243 F C 2.154 177.735 175.800 -0.365 0.000 1.120 243 F CA 0.759 58.589 58.000 -0.284 0.000 1.205 243 F CB -0.844 37.842 39.000 -0.523 0.000 0.986 243 F HN 0.054 nan 8.300 nan 0.000 0.470 244 L N 0.058 121.168 121.223 -0.187 0.000 2.083 244 L HA -0.221 4.120 4.340 0.002 0.000 0.209 244 L C 2.349 179.161 176.870 -0.096 0.000 1.083 244 L CA 1.460 56.203 54.840 -0.163 0.000 0.752 244 L CB -0.759 41.258 42.059 -0.070 0.000 0.899 244 L HN 0.118 nan 8.230 nan 0.000 0.433 245 K N -0.094 120.250 120.400 -0.092 0.000 2.360 245 K HA -0.196 4.126 4.320 0.002 0.000 0.201 245 K C 1.637 178.170 176.600 -0.112 0.000 1.046 245 K CA 1.190 57.405 56.287 -0.120 0.000 0.945 245 K CB 0.306 32.687 32.500 -0.198 0.000 0.750 245 K HN 0.231 nan 8.250 nan 0.000 0.464 246 E N 0.126 120.256 120.200 -0.117 0.000 2.184 246 E HA 0.127 4.478 4.350 0.002 0.000 0.194 246 E C 1.656 178.209 176.600 -0.078 0.000 0.978 246 E CA 0.300 56.640 56.400 -0.100 0.000 0.998 246 E CB -0.192 29.429 29.700 -0.133 0.000 1.240 246 E HN 0.073 nan 8.360 nan 0.000 0.492 247 L N 0.268 121.438 121.223 -0.088 0.000 2.151 247 L HA -0.234 4.107 4.340 0.002 0.000 0.215 247 L C 1.268 178.111 176.870 -0.045 0.000 1.084 247 L CA 1.345 56.151 54.840 -0.056 0.000 0.764 247 L CB -0.230 41.790 42.059 -0.065 0.000 0.891 247 L HN 0.020 nan 8.230 nan 0.000 0.435 248 K N -1.178 119.187 120.400 -0.058 0.000 2.501 248 K HA 0.167 4.488 4.320 0.002 0.000 0.204 248 K C 0.187 176.771 176.600 -0.027 0.000 1.067 248 K CA -0.123 56.145 56.287 -0.032 0.000 1.060 248 K CB 0.446 32.932 32.500 -0.024 0.000 0.873 248 K HN -0.029 nan 8.250 nan 0.000 0.540 249 N N 0.370 119.046 118.700 -0.040 0.000 2.678 249 N HA -0.248 4.493 4.740 0.002 0.000 0.250 249 N C -0.260 175.228 175.510 -0.037 0.000 1.136 249 N CA 0.919 53.947 53.050 -0.037 0.000 0.757 249 N CB -1.045 37.429 38.487 -0.022 0.000 1.135 249 N HN 0.383 nan 8.380 nan 0.000 0.565 250 M N 0.329 119.909 119.600 -0.034 0.000 2.250 250 M HA -0.047 4.435 4.480 0.002 0.000 0.337 250 M C -0.062 176.204 176.300 -0.057 0.000 1.161 250 M CA 0.608 55.895 55.300 -0.021 0.000 1.088 250 M CB 0.393 33.000 32.600 0.011 0.000 1.639 250 M HN 0.056 nan 8.290 nan 0.000 0.447 251 Q N 4.306 124.074 119.800 -0.053 0.000 2.274 251 Q HA 0.362 4.703 4.340 0.002 0.000 0.256 251 Q C -0.122 175.808 176.000 -0.117 0.000 0.927 251 Q CA 0.068 55.823 55.803 -0.080 0.000 0.939 251 Q CB 0.861 29.569 28.738 -0.050 0.000 1.201 251 Q HN 0.699 nan 8.270 nan 0.000 0.426 252 I N -0.439 120.027 120.570 -0.173 0.000 3.376 252 I HA 0.487 4.658 4.170 0.002 0.000 0.347 252 I C 0.916 176.910 176.117 -0.204 0.000 1.453 252 I CA -0.604 60.544 61.300 -0.255 0.000 1.044 252 I CB -0.169 37.624 38.000 -0.346 0.000 1.668 252 I HN 0.665 nan 8.210 nan 0.000 0.490 253 G N 2.584 111.319 108.800 -0.108 0.000 3.809 253 G HA2 -0.487 3.475 3.960 0.002 0.000 0.276 253 G HA3 -0.487 3.475 3.960 0.002 0.000 0.276 253 G C 1.234 176.112 174.900 -0.037 0.000 0.867 253 G CA 2.119 47.197 45.100 -0.037 0.000 0.724 253 G HN 0.724 nan 8.290 nan 0.000 1.380 254 A N -0.632 122.176 122.820 -0.021 0.000 1.825 254 A HA 0.295 4.616 4.320 0.002 0.000 0.214 254 A C 1.833 179.362 177.584 -0.092 0.000 1.206 254 A CA 1.877 53.898 52.037 -0.027 0.000 0.609 254 A CB -1.099 17.896 19.000 -0.009 0.000 0.851 254 A HN 1.585 nan 8.150 nan 0.000 0.445 255 S N 0.920 116.512 115.700 -0.180 0.000 4.684 255 S HA -0.097 4.374 4.470 0.002 0.000 0.564 255 S C 0.219 174.688 174.600 -0.217 0.000 0.942 255 S CA -0.010 57.998 58.200 -0.320 0.000 1.089 255 S CB -0.768 62.010 63.200 -0.703 0.000 1.736 255 S HN 0.511 nan 8.310 nan 0.000 0.387 256 L N 4.535 125.677 121.223 -0.135 0.000 2.884 256 L HA -0.078 4.263 4.340 0.002 0.000 0.294 256 L C 0.382 177.276 176.870 0.040 0.000 1.164 256 L CA 1.141 55.959 54.840 -0.035 0.000 0.918 256 L CB -0.863 41.169 42.059 -0.045 0.000 1.281 256 L HN 0.621 nan 8.230 nan 0.000 0.478 257 F N 5.030 124.949 119.950 -0.052 0.000 2.406 257 F HA 0.246 4.774 4.527 0.002 0.000 0.327 257 F C 0.699 176.493 175.800 -0.010 0.000 1.153 257 F CA -0.301 57.682 58.000 -0.028 0.000 1.218 257 F CB 0.632 39.612 39.000 -0.033 0.000 1.215 257 F HN 0.502 nan 8.300 nan 0.000 0.570 258 D N 2.483 123.255 120.400 0.619 0.000 2.646 258 D HA 0.143 4.784 4.640 0.002 0.000 0.245 258 D C 0.387 176.884 176.300 0.328 0.000 1.099 258 D CA -0.250 53.942 54.000 0.320 0.000 0.849 258 D CB 1.986 42.889 40.800 0.173 0.000 1.448 258 D HN 0.686 nan 8.370 nan 0.000 0.489 259 E N 1.747 122.017 120.200 0.116 0.000 1.996 259 E HA -0.165 4.187 4.350 0.002 0.000 0.197 259 E C 0.798 177.433 176.600 0.058 0.000 1.002 259 E CA 1.098 57.515 56.400 0.028 0.000 0.840 259 E CB 0.140 29.829 29.700 -0.019 0.000 0.786 259 E HN 0.260 nan 8.360 nan 0.000 0.469 260 E N 0.215 120.436 120.200 0.035 0.000 2.321 260 E HA 0.035 4.386 4.350 0.002 0.000 0.189 260 E C 1.263 177.867 176.600 0.008 0.000 1.125 260 E CA 0.429 56.841 56.400 0.019 0.000 1.005 260 E CB -0.294 29.410 29.700 0.008 0.000 1.140 260 E HN 0.472 nan 8.360 nan 0.000 0.457 261 G N 1.204 110.020 108.800 0.026 0.000 2.469 261 G HA2 -0.341 3.620 3.960 0.002 0.000 0.219 261 G HA3 -0.341 3.620 3.960 0.002 0.000 0.219 261 G C 1.471 176.318 174.900 -0.089 0.000 1.150 261 G CA 1.194 46.267 45.100 -0.045 0.000 0.763 261 G HN 0.476 nan 8.290 nan 0.000 0.561 262 A N 0.637 123.436 122.820 -0.035 0.000 2.631 262 A HA -0.279 4.042 4.320 0.002 0.000 0.219 262 A C 2.525 180.072 177.584 -0.062 0.000 1.306 262 A CA 3.652 55.665 52.037 -0.040 0.000 1.012 262 A CB -1.587 17.409 19.000 -0.007 0.000 0.726 262 A HN 0.441 nan 8.150 nan 0.000 0.541 263 T N 1.173 115.704 114.554 -0.038 0.000 2.544 263 T HA -0.269 4.082 4.350 0.002 0.000 0.264 263 T C 1.891 176.564 174.700 -0.045 0.000 1.096 263 T CA 2.626 64.706 62.100 -0.033 0.000 1.181 263 T CB -1.144 67.715 68.868 -0.016 0.000 0.864 263 T HN 0.847 nan 8.240 nan 0.000 0.415 264 I N 0.738 121.281 120.570 -0.045 0.000 2.181 264 I HA -0.215 3.956 4.170 0.002 0.000 0.247 264 I C 2.278 178.346 176.117 -0.082 0.000 1.081 264 I CA 1.604 62.880 61.300 -0.040 0.000 1.340 264 I CB -1.040 36.946 38.000 -0.024 0.000 1.036 264 I HN 0.077 nan 8.210 nan 0.000 0.417 265 V N 1.709 121.501 119.914 -0.203 0.000 2.223 265 V HA -0.291 3.831 4.120 0.002 0.000 0.244 265 V C 2.747 178.768 176.094 -0.122 0.000 1.045 265 V CA 2.578 64.662 62.300 -0.358 0.000 1.000 265 V CB -0.942 30.516 31.823 -0.608 0.000 0.635 265 V HN 0.443 nan 8.190 nan 0.000 0.445 266 K N -0.245 120.100 120.400 -0.091 0.000 2.127 266 K HA -0.310 4.011 4.320 0.002 0.000 0.208 266 K C 2.174 178.779 176.600 0.009 0.000 1.047 266 K CA 2.157 58.429 56.287 -0.025 0.000 0.927 266 K CB -0.240 32.245 32.500 -0.025 0.000 0.716 266 K HN 0.661 nan 8.250 nan 0.000 0.450 267 E N 0.972 121.173 120.200 0.003 0.000 2.112 267 E HA -0.119 4.232 4.350 0.002 0.000 0.190 267 E C 1.962 178.593 176.600 0.052 0.000 0.979 267 E CA 0.616 57.030 56.400 0.023 0.000 0.814 267 E CB 0.072 29.781 29.700 0.015 0.000 0.762 267 E HN 0.272 nan 8.360 nan 0.000 0.460 268 I N 0.556 121.172 120.570 0.076 0.000 2.617 268 I HA -0.201 3.970 4.170 0.002 0.000 0.256 268 I C 2.228 178.439 176.117 0.156 0.000 1.167 268 I CA 0.274 61.654 61.300 0.134 0.000 1.469 268 I CB -0.019 38.118 38.000 0.228 0.000 1.098 268 I HN 0.262 nan 8.210 nan 0.000 0.436 269 M N 0.015 119.711 119.600 0.161 0.000 2.067 269 M HA -0.239 4.242 4.480 0.002 0.000 0.260 269 M C 2.233 178.595 176.300 0.102 0.000 1.069 269 M CA 1.710 57.109 55.300 0.165 0.000 1.117 269 M CB -1.306 31.386 32.600 0.152 0.000 1.334 269 M HN 0.236 nan 8.290 nan 0.000 0.407 270 E N 0.420 120.663 120.200 0.072 0.000 2.085 270 E HA -0.258 4.094 4.350 0.002 0.000 0.194 270 E C 2.048 178.676 176.600 0.046 0.000 0.994 270 E CA 1.481 57.912 56.400 0.052 0.000 0.801 270 E CB -0.041 29.682 29.700 0.038 0.000 0.743 270 E HN 0.430 nan 8.360 nan 0.000 0.453 271 K N 0.072 120.501 120.400 0.049 0.000 2.152 271 K HA -0.172 4.149 4.320 0.002 0.000 0.206 271 K C 1.892 178.512 176.600 0.034 0.000 1.048 271 K CA 1.256 57.566 56.287 0.039 0.000 0.933 271 K CB -0.142 32.384 32.500 0.043 0.000 0.721 271 K HN 0.144 nan 8.250 nan 0.000 0.447 272 A N 0.923 123.769 122.820 0.043 0.000 1.929 272 A HA -0.157 4.164 4.320 0.002 0.000 0.216 272 A C 1.964 179.563 177.584 0.026 0.000 1.176 272 A CA 1.526 53.580 52.037 0.029 0.000 0.628 272 A CB -0.463 18.560 19.000 0.038 0.000 0.816 272 A HN 0.582 nan 8.150 nan 0.000 0.444 273 E N 0.235 120.457 120.200 0.037 0.000 2.077 273 E HA -0.194 4.157 4.350 0.002 0.000 0.193 273 E C 1.876 178.490 176.600 0.022 0.000 0.989 273 E CA 1.560 57.979 56.400 0.032 0.000 0.800 273 E CB -0.105 29.618 29.700 0.038 0.000 0.746 273 E HN 0.588 nan 8.360 nan 0.000 0.452 274 K N -0.179 120.234 120.400 0.021 0.000 2.155 274 K HA -0.037 4.284 4.320 0.002 0.000 0.203 274 K C 1.429 178.035 176.600 0.010 0.000 1.052 274 K CA 1.089 57.385 56.287 0.016 0.000 0.948 274 K CB 0.046 32.556 32.500 0.017 0.000 0.728 274 K HN 0.091 nan 8.250 nan 0.000 0.448 275 N N -0.178 118.527 118.700 0.007 0.000 2.398 275 N HA 0.019 4.760 4.740 0.002 0.000 0.188 275 N C 0.489 175.993 175.510 -0.010 0.000 1.122 275 N CA 0.780 53.829 53.050 -0.003 0.000 0.866 275 N CB 0.830 39.312 38.487 -0.007 0.000 0.970 275 N HN 0.302 nan 8.380 nan 0.000 0.462 276 G N -0.124 108.675 108.800 -0.001 0.000 2.198 276 G HA2 -0.243 3.718 3.960 0.002 0.000 0.257 276 G HA3 -0.243 3.718 3.960 0.002 0.000 0.257 276 G C -0.352 174.544 174.900 -0.005 0.000 1.042 276 G CA 0.165 45.265 45.100 -0.000 0.000 0.791 276 G HN 0.179 nan 8.290 nan 0.000 0.502 277 V N 0.440 120.350 119.914 -0.007 0.000 2.427 277 V HA 0.457 4.578 4.120 0.002 0.000 0.286 277 V C 0.756 176.858 176.094 0.013 0.000 1.034 277 V CA -0.603 61.689 62.300 -0.013 0.000 0.893 277 V CB 1.839 33.635 31.823 -0.044 0.000 0.982 277 V HN 0.392 nan 8.190 nan 0.000 0.452 278 K N 5.847 126.279 120.400 0.053 0.000 2.267 278 K HA 0.480 4.802 4.320 0.002 0.000 0.282 278 K C -0.900 175.680 176.600 -0.034 0.000 1.078 278 K CA -0.360 55.949 56.287 0.037 0.000 0.903 278 K CB 0.458 33.008 32.500 0.082 0.000 1.111 278 K HN 0.616 nan 8.250 nan 0.000 0.475 279 I N 6.191 126.701 120.570 -0.100 0.000 2.321 279 I HA 0.134 4.305 4.170 0.002 0.000 0.291 279 I C 0.265 176.154 176.117 -0.379 0.000 0.998 279 I CA -1.014 60.120 61.300 -0.277 0.000 1.227 279 I CB 1.508 39.319 38.000 -0.314 0.000 1.368 279 I HN 0.413 nan 8.210 nan 0.000 0.466 280 V N 4.174 123.810 119.914 -0.463 0.000 2.973 280 V HA 0.643 4.764 4.120 0.002 0.000 0.314 280 V C -0.874 174.819 176.094 -0.668 0.000 1.066 280 V CA -0.288 61.782 62.300 -0.383 0.000 1.021 280 V CB 1.870 33.532 31.823 -0.267 0.000 1.076 280 V HN 0.505 nan 8.190 nan 0.000 0.462 281 F N -0.170 119.700 119.950 -0.133 0.000 2.664 281 F HA 0.768 5.296 4.527 0.002 0.000 0.317 281 F C -2.499 173.219 175.800 -0.137 0.000 1.108 281 F CA -2.169 55.750 58.000 -0.135 0.000 0.957 281 F CB 1.817 40.767 39.000 -0.082 0.000 1.365 281 F HN 0.378 nan 8.300 nan 0.000 0.475 282 P HA 0.172 nan 4.420 nan 0.000 0.271 282 P C 0.424 177.574 177.300 -0.250 0.000 1.216 282 P CA -0.166 62.867 63.100 -0.111 0.000 0.776 282 P CB 0.865 32.545 31.700 -0.034 0.000 0.881 283 V N -1.038 118.648 119.914 -0.380 0.000 2.922 283 V HA 0.150 4.271 4.120 0.002 0.000 0.242 283 V C 0.316 176.043 176.094 -0.612 0.000 1.094 283 V CA 0.874 62.976 62.300 -0.330 0.000 1.106 283 V CB -0.816 30.900 31.823 -0.179 0.000 0.799 283 V HN 0.476 nan 8.190 nan 0.000 0.474 284 D N -0.202 119.720 120.400 -0.795 0.000 2.493 284 D HA 0.685 5.326 4.640 0.002 0.000 0.239 284 D C -1.063 174.625 176.300 -1.019 0.000 1.049 284 D CA -0.763 52.788 54.000 -0.748 0.000 1.008 284 D CB 1.585 42.240 40.800 -0.242 0.000 1.398 284 D HN 0.194 nan 8.370 nan 0.000 0.513 285 F N -1.475 118.533 119.950 0.098 0.000 2.635 285 F HA 0.376 4.904 4.527 0.002 0.000 0.314 285 F C -0.601 175.294 175.800 0.158 0.000 1.119 285 F CA -1.479 56.603 58.000 0.137 0.000 1.000 285 F CB 1.422 40.537 39.000 0.191 0.000 1.278 285 F HN 0.090 nan 8.300 nan 0.000 0.446 286 V N 2.196 122.339 119.914 0.381 0.000 2.421 286 V HA 0.310 4.431 4.120 0.002 0.000 0.271 286 V C 0.475 176.810 176.094 0.402 0.000 1.031 286 V CA -0.251 62.282 62.300 0.390 0.000 1.032 286 V CB 0.398 32.502 31.823 0.468 0.000 1.009 286 V HN 0.906 nan 8.190 nan 0.000 0.477 287 T N 2.583 117.365 114.554 0.380 0.000 2.913 287 T HA 0.699 5.050 4.350 0.002 0.000 0.287 287 T C 0.203 175.210 174.700 0.513 0.000 1.008 287 T CA -0.260 62.055 62.100 0.359 0.000 1.067 287 T CB 1.759 70.825 68.868 0.330 0.000 0.996 287 T HN 0.864 nan 8.240 nan 0.000 0.513 288 G N 0.759 109.776 108.800 0.361 0.000 2.542 288 G HA2 0.487 4.449 3.960 0.002 0.000 0.311 288 G HA3 0.487 4.449 3.960 0.002 0.000 0.311 288 G C 0.208 175.148 174.900 0.067 0.000 1.298 288 G CA -0.844 44.452 45.100 0.328 0.000 0.973 288 G HN 0.729 nan 8.290 nan 0.000 0.487 289 D N -0.132 120.076 120.400 -0.320 0.000 2.348 289 D HA 0.049 4.690 4.640 0.002 0.000 0.211 289 D C 0.324 176.426 176.300 -0.329 0.000 0.998 289 D CA 0.602 54.143 54.000 -0.765 0.000 0.873 289 D CB 0.484 40.517 40.800 -1.278 0.000 0.925 289 D HN 0.368 nan 8.370 nan 0.000 0.524 290 K N -0.295 120.035 120.400 -0.117 0.000 2.561 290 K HA 0.175 4.497 4.320 0.002 0.000 0.254 290 K C -1.475 175.203 176.600 0.129 0.000 0.942 290 K CA -0.834 55.446 56.287 -0.012 0.000 0.818 290 K CB 1.651 34.113 32.500 -0.062 0.000 1.306 290 K HN -0.180 nan 8.250 nan 0.000 0.435 291 F N 4.414 124.396 119.950 0.053 0.000 2.636 291 F HA 0.023 4.551 4.527 0.002 0.000 0.338 291 F C -0.358 175.551 175.800 0.182 0.000 1.305 291 F CA 0.545 58.661 58.000 0.192 0.000 1.138 291 F CB -0.213 38.880 39.000 0.155 0.000 1.579 291 F HN 0.392 nan 8.300 nan 0.000 0.679 292 D N 3.829 124.111 120.400 -0.197 0.000 2.804 292 D HA 0.001 4.642 4.640 0.002 0.000 0.209 292 D C 0.685 176.359 176.300 -1.043 0.000 1.314 292 D CA -0.185 53.414 54.000 -0.668 0.000 0.894 292 D CB 1.076 41.690 40.800 -0.309 0.000 1.615 292 D HN 0.564 nan 8.370 nan 0.000 0.571 293 E N 2.074 121.011 120.200 -2.105 0.000 2.352 293 E HA -0.238 4.113 4.350 0.002 0.000 0.203 293 E C -0.299 175.951 176.600 -0.583 0.000 1.024 293 E CA 1.189 56.661 56.400 -1.546 0.000 0.842 293 E CB -0.373 28.305 29.700 -1.705 0.000 0.753 293 E HN 0.231 nan 8.360 nan 0.000 0.508 294 N N 0.603 119.028 118.700 -0.459 0.000 2.904 294 N HA 0.438 5.179 4.740 0.002 0.000 0.257 294 N C -1.488 173.915 175.510 -0.178 0.000 1.363 294 N CA -0.009 52.886 53.050 -0.257 0.000 0.856 294 N CB 1.926 40.282 38.487 -0.217 0.000 1.166 294 N HN 0.297 nan 8.380 nan 0.000 0.499 295 A N 0.886 123.642 122.820 -0.107 0.000 2.401 295 A HA 0.544 4.865 4.320 0.002 0.000 0.310 295 A C -0.357 177.222 177.584 -0.008 0.000 1.075 295 A CA -0.825 51.183 52.037 -0.048 0.000 0.746 295 A CB 0.987 20.004 19.000 0.027 0.000 1.277 295 A HN 0.288 nan 8.150 nan 0.000 0.425 296 K N 1.292 121.664 120.400 -0.047 0.000 2.319 296 K HA 0.246 4.567 4.320 0.002 0.000 0.277 296 K C -0.088 176.618 176.600 0.177 0.000 1.111 296 K CA 0.296 56.599 56.287 0.027 0.000 1.093 296 K CB -0.291 32.211 32.500 0.002 0.000 0.910 296 K HN 0.451 nan 8.250 nan 0.000 0.452 297 V N 2.652 122.690 119.914 0.207 0.000 2.788 297 V HA 0.244 4.366 4.120 0.002 0.000 0.307 297 V C 1.136 177.513 176.094 0.472 0.000 1.069 297 V CA 0.525 63.018 62.300 0.321 0.000 1.173 297 V CB 0.920 32.825 31.823 0.135 0.000 0.925 297 V HN 0.895 nan 8.190 nan 0.000 0.492 298 G N 3.489 112.608 108.800 0.532 0.000 2.725 298 G HA2 0.714 4.676 3.960 0.002 0.000 0.288 298 G HA3 0.714 4.676 3.960 0.002 0.000 0.288 298 G C -1.389 173.651 174.900 0.233 0.000 1.399 298 G CA -0.668 44.631 45.100 0.332 0.000 0.859 298 G HN 0.767 nan 8.290 nan 0.000 0.479 299 Q N -1.282 118.571 119.800 0.089 0.000 2.484 299 Q HA 0.836 5.177 4.340 0.002 0.000 0.285 299 Q C -1.105 174.943 176.000 0.080 0.000 1.097 299 Q CA -1.244 54.632 55.803 0.121 0.000 0.802 299 Q CB 2.672 31.465 28.738 0.092 0.000 1.444 299 Q HN 1.590 nan 8.270 nan 0.000 0.429 300 A N 0.749 123.665 122.820 0.160 0.000 2.599 300 A HA 0.661 4.982 4.320 0.002 0.000 0.294 300 A C -1.163 176.581 177.584 0.266 0.000 1.055 300 A CA -0.540 51.599 52.037 0.169 0.000 0.683 300 A CB 1.926 21.019 19.000 0.154 0.000 1.278 300 A HN 0.639 nan 8.150 nan 0.000 0.412 301 T N 1.616 116.282 114.554 0.187 0.000 2.932 301 T HA 0.505 4.857 4.350 0.002 0.000 0.289 301 T C 1.693 176.541 174.700 0.248 0.000 1.039 301 T CA -0.388 61.810 62.100 0.162 0.000 1.024 301 T CB 1.060 69.960 68.868 0.053 0.000 1.090 301 T HN 0.490 nan 8.240 nan 0.000 0.496 302 I N 0.908 121.629 120.570 0.252 0.000 2.053 302 I HA -0.273 3.898 4.170 0.002 0.000 0.236 302 I C 2.414 178.600 176.117 0.114 0.000 1.038 302 I CA 1.702 63.140 61.300 0.231 0.000 1.304 302 I CB -0.510 37.586 38.000 0.160 0.000 1.023 302 I HN 0.715 nan 8.210 nan 0.000 0.395 303 E N 0.695 120.936 120.200 0.069 0.000 2.147 303 E HA -0.238 4.113 4.350 0.002 0.000 0.199 303 E C 2.121 178.741 176.600 0.034 0.000 1.005 303 E CA 1.758 58.181 56.400 0.038 0.000 0.810 303 E CB -0.310 29.404 29.700 0.023 0.000 0.736 303 E HN 0.443 nan 8.360 nan 0.000 0.460 304 S N -0.892 114.836 115.700 0.047 0.000 2.396 304 S HA 0.209 4.681 4.470 0.002 0.000 0.204 304 S C 0.901 175.517 174.600 0.026 0.000 1.060 304 S CA 1.163 59.382 58.200 0.031 0.000 1.098 304 S CB -0.396 62.827 63.200 0.039 0.000 1.022 304 S HN 0.481 nan 8.310 nan 0.000 0.413 305 G N -0.200 108.629 108.800 0.049 0.000 2.362 305 G HA2 0.121 4.082 3.960 0.002 0.000 0.656 305 G HA3 0.121 4.082 3.960 0.002 0.000 0.656 305 G C -1.134 173.756 174.900 -0.017 0.000 1.376 305 G CA -0.456 44.652 45.100 0.013 0.000 0.971 305 G HN 0.431 nan 8.290 nan 0.000 0.636 306 I N 2.997 123.532 120.570 -0.058 0.000 2.276 306 I HA 0.261 4.432 4.170 0.002 0.000 0.290 306 I C -1.484 174.614 176.117 -0.032 0.000 1.109 306 I CA -2.010 59.251 61.300 -0.064 0.000 1.229 306 I CB 0.117 38.027 38.000 -0.149 0.000 1.452 306 I HN 0.312 nan 8.210 nan 0.000 0.497 307 P HA -0.109 nan 4.420 nan 0.000 0.269 307 P C 0.327 177.695 177.300 0.114 0.000 1.200 307 P CA 0.068 63.158 63.100 -0.017 0.000 0.779 307 P CB 0.626 32.232 31.700 -0.157 0.000 0.841 308 S N 0.838 116.604 115.700 0.110 0.000 2.714 308 S HA 0.260 4.731 4.470 0.002 0.000 0.318 308 S C 1.436 176.153 174.600 0.196 0.000 1.219 308 S CA 0.966 59.239 58.200 0.123 0.000 1.175 308 S CB -1.907 61.346 63.200 0.088 0.000 0.961 308 S HN 0.869 nan 8.310 nan 0.000 0.518 309 G N 5.043 113.932 108.800 0.148 0.000 2.376 309 G HA2 -0.224 3.737 3.960 0.002 0.000 0.208 309 G HA3 -0.224 3.737 3.960 0.002 0.000 0.208 309 G C 0.002 174.947 174.900 0.074 0.000 1.032 309 G CA -0.170 44.985 45.100 0.091 0.000 0.641 309 G HN 0.627 nan 8.290 nan 0.000 0.503 310 W N 1.802 123.096 121.300 -0.010 0.000 1.992 310 W HA 0.718 5.380 4.660 0.002 0.000 0.360 310 W C 1.028 177.510 176.519 -0.061 0.000 1.369 310 W CA 0.593 57.935 57.345 -0.006 0.000 1.403 310 W CB 0.239 29.705 29.460 0.010 0.000 1.215 310 W HN 0.545 nan 8.180 nan 0.000 0.643 311 M N 0.425 120.126 119.600 0.167 0.000 2.449 311 M HA 0.528 5.010 4.480 0.002 0.000 0.291 311 M C -0.410 175.856 176.300 -0.057 0.000 1.148 311 M CA -0.901 54.372 55.300 -0.045 0.000 0.925 311 M CB 1.167 33.714 32.600 -0.088 0.000 1.767 311 M HN 0.476 nan 8.290 nan 0.000 0.503 312 G N 1.933 110.630 108.800 -0.172 0.000 2.442 312 G HA2 0.571 4.533 3.960 0.002 0.000 0.249 312 G HA3 0.571 4.533 3.960 0.002 0.000 0.249 312 G C -0.073 174.827 174.900 -0.000 0.000 1.263 312 G CA -0.652 44.454 45.100 0.011 0.000 0.846 312 G HN 0.826 nan 8.290 nan 0.000 0.555 313 L N 0.430 121.589 121.223 -0.106 0.000 3.076 313 L HA 0.329 4.670 4.340 0.002 0.000 0.271 313 L C 0.081 176.951 176.870 -0.000 0.000 1.152 313 L CA 0.048 54.756 54.840 -0.221 0.000 0.996 313 L CB 0.857 42.385 42.059 -0.884 0.000 1.453 313 L HN 0.522 nan 8.230 nan 0.000 0.571 314 D N -0.646 119.843 120.400 0.148 0.000 2.583 314 D HA 0.337 4.979 4.640 0.002 0.000 0.248 314 D C -0.757 175.717 176.300 0.289 0.000 1.209 314 D CA -0.458 53.701 54.000 0.265 0.000 0.848 314 D CB 2.003 43.031 40.800 0.380 0.000 1.431 314 D HN 0.099 nan 8.370 nan 0.000 0.436 315 C N 0.857 120.284 119.300 0.211 0.000 2.443 315 C HA 0.986 5.447 4.460 0.002 0.000 0.369 315 C C 1.306 176.347 174.990 0.085 0.000 1.241 315 C CA -0.318 58.782 59.018 0.136 0.000 2.413 315 C CB 0.181 27.936 27.740 0.025 0.000 2.451 315 C HN 0.537 nan 8.230 nan 0.000 0.595 316 G N 1.409 110.197 108.800 -0.020 0.000 2.653 316 G HA2 0.466 4.427 3.960 0.002 0.000 0.265 316 G HA3 0.466 4.427 3.960 0.002 0.000 0.265 316 G C -1.085 173.799 174.900 -0.026 0.000 1.237 316 G CA -0.485 44.608 45.100 -0.011 0.000 0.946 316 G HN 0.707 nan 8.290 nan 0.000 0.522 317 P HA -0.008 nan 4.420 nan 0.000 0.225 317 P C 0.951 178.224 177.300 -0.045 0.000 1.156 317 P CA 0.891 63.980 63.100 -0.018 0.000 0.787 317 P CB 0.545 32.243 31.700 -0.002 0.000 0.802 318 E N 0.087 120.247 120.200 -0.067 0.000 2.122 318 E HA -0.020 4.331 4.350 0.002 0.000 0.190 318 E C 2.250 178.790 176.600 -0.100 0.000 0.977 318 E CA 0.924 57.277 56.400 -0.079 0.000 0.820 318 E CB -0.715 28.933 29.700 -0.087 0.000 0.770 318 E HN 0.076 nan 8.360 nan 0.000 0.462 319 S N 0.169 115.793 115.700 -0.126 0.000 2.368 319 S HA -0.093 4.379 4.470 0.002 0.000 0.225 319 S C 1.942 176.474 174.600 -0.113 0.000 1.030 319 S CA 0.896 59.013 58.200 -0.140 0.000 0.999 319 S CB -0.241 62.856 63.200 -0.173 0.000 0.844 319 S HN 0.249 nan 8.310 nan 0.000 0.459 320 I N 1.466 121.985 120.570 -0.085 0.000 2.127 320 I HA -0.275 3.896 4.170 0.002 0.000 0.241 320 I C 2.458 178.527 176.117 -0.081 0.000 1.075 320 I CA 1.405 62.661 61.300 -0.073 0.000 1.334 320 I CB -0.374 37.602 38.000 -0.040 0.000 1.040 320 I HN 0.231 nan 8.210 nan 0.000 0.405 321 K N 0.693 121.050 120.400 -0.072 0.000 2.103 321 K HA -0.155 4.166 4.320 0.002 0.000 0.207 321 K C 2.085 178.631 176.600 -0.090 0.000 1.048 321 K CA 1.412 57.656 56.287 -0.071 0.000 0.930 321 K CB -0.186 32.279 32.500 -0.059 0.000 0.716 321 K HN 0.310 nan 8.250 nan 0.000 0.444 322 I N 1.426 121.933 120.570 -0.104 0.000 2.226 322 I HA -0.323 3.848 4.170 0.002 0.000 0.245 322 I C 1.634 177.661 176.117 -0.150 0.000 1.100 322 I CA 1.440 62.666 61.300 -0.125 0.000 1.374 322 I CB -0.367 37.555 38.000 -0.129 0.000 1.057 322 I HN 0.283 nan 8.210 nan 0.000 0.413 323 N N 0.744 119.353 118.700 -0.152 0.000 2.166 323 N HA -0.154 4.587 4.740 0.002 0.000 0.186 323 N C 2.010 177.431 175.510 -0.149 0.000 1.019 323 N CA 0.987 53.932 53.050 -0.175 0.000 0.856 323 N CB -0.196 38.178 38.487 -0.188 0.000 0.993 323 N HN 0.336 nan 8.380 nan 0.000 0.426 324 A N 1.594 124.344 122.820 -0.117 0.000 1.873 324 A HA -0.294 4.028 4.320 0.002 0.000 0.218 324 A C 2.167 179.691 177.584 -0.100 0.000 1.193 324 A CA 1.613 53.595 52.037 -0.092 0.000 0.629 324 A CB -0.801 18.157 19.000 -0.071 0.000 0.826 324 A HN 0.267 nan 8.150 nan 0.000 0.447 325 Q N -0.549 119.182 119.800 -0.116 0.000 1.975 325 Q HA -0.168 4.173 4.340 0.002 0.000 0.205 325 Q C 2.141 178.035 176.000 -0.178 0.000 0.990 325 Q CA 1.944 57.668 55.803 -0.132 0.000 0.845 325 Q CB -0.367 28.286 28.738 -0.141 0.000 0.913 325 Q HN 0.674 nan 8.270 nan 0.000 0.420 326 I N 0.154 120.580 120.570 -0.241 0.000 2.068 326 I HA -0.289 3.882 4.170 0.002 0.000 0.238 326 I C 2.321 178.323 176.117 -0.191 0.000 1.046 326 I CA 1.390 62.485 61.300 -0.342 0.000 1.306 326 I CB -1.466 36.327 38.000 -0.344 0.000 1.023 326 I HN 0.112 nan 8.210 nan 0.000 0.399 327 V N 1.542 121.378 119.914 -0.130 0.000 2.370 327 V HA -0.303 3.819 4.120 0.002 0.000 0.252 327 V C 2.780 178.860 176.094 -0.023 0.000 1.068 327 V CA 1.977 64.241 62.300 -0.060 0.000 1.061 327 V CB -1.190 30.588 31.823 -0.076 0.000 0.656 327 V HN 0.557 nan 8.190 nan 0.000 0.455 328 A N 0.123 122.917 122.820 -0.043 0.000 2.121 328 A HA -0.178 4.143 4.320 0.002 0.000 0.218 328 A C 1.877 179.464 177.584 0.005 0.000 1.154 328 A CA 1.449 53.474 52.037 -0.021 0.000 0.679 328 A CB -0.320 18.659 19.000 -0.035 0.000 0.795 328 A HN 0.793 nan 8.150 nan 0.000 0.458 329 Q N -1.120 118.690 119.800 0.017 0.000 2.182 329 Q HA 0.651 4.992 4.340 0.002 0.000 0.270 329 Q C -0.136 175.971 176.000 0.177 0.000 0.861 329 Q CA 0.103 55.952 55.803 0.076 0.000 1.098 329 Q CB 0.175 28.949 28.738 0.059 0.000 1.188 329 Q HN 0.352 nan 8.270 nan 0.000 0.464 330 A N 0.814 123.727 122.820 0.154 0.000 2.356 330 A HA 0.583 4.904 4.320 0.002 0.000 0.323 330 A C 0.237 177.889 177.584 0.112 0.000 1.119 330 A CA -0.696 51.453 52.037 0.185 0.000 0.790 330 A CB 1.392 20.522 19.000 0.216 0.000 1.273 330 A HN 0.157 nan 8.150 nan 0.000 0.452 331 K N -0.279 120.179 120.400 0.097 0.000 2.360 331 K HA 0.224 4.545 4.320 0.002 0.000 0.196 331 K C -0.890 175.737 176.600 0.045 0.000 1.049 331 K CA 0.344 56.664 56.287 0.055 0.000 1.049 331 K CB 0.476 32.995 32.500 0.031 0.000 0.881 331 K HN 0.507 nan 8.250 nan 0.000 0.542 332 L N 0.985 122.257 121.223 0.083 0.000 2.516 332 L HA 0.485 4.827 4.340 0.002 0.000 0.267 332 L C -1.658 175.340 176.870 0.213 0.000 0.957 332 L CA -0.502 54.367 54.840 0.047 0.000 0.860 332 L CB 1.504 43.471 42.059 -0.154 0.000 1.265 332 L HN -0.073 nan 8.230 nan 0.000 0.403 333 I N 5.189 125.861 120.570 0.170 0.000 2.545 333 I HA 0.603 4.774 4.170 0.002 0.000 0.292 333 I C -0.974 175.277 176.117 0.224 0.000 1.040 333 I CA -1.033 60.411 61.300 0.240 0.000 1.068 333 I CB 2.305 40.400 38.000 0.158 0.000 1.251 333 I HN 0.266 nan 8.210 nan 0.000 0.424 334 V N 5.027 125.135 119.914 0.322 0.000 2.380 334 V HA 0.281 4.402 4.120 0.002 0.000 0.286 334 V C -1.301 174.986 176.094 0.320 0.000 1.015 334 V CA -0.377 62.091 62.300 0.280 0.000 0.834 334 V CB 1.745 33.779 31.823 0.351 0.000 1.009 334 V HN 0.630 nan 8.190 nan 0.000 0.428 335 W N 6.077 127.409 121.300 0.054 0.000 2.329 335 W HA 0.593 5.255 4.660 0.002 0.000 0.312 335 W C -0.577 175.963 176.519 0.036 0.000 1.054 335 W CA -1.465 55.895 57.345 0.026 0.000 1.245 335 W CB 1.228 30.678 29.460 -0.016 0.000 1.255 335 W HN 0.570 nan 8.180 nan 0.000 0.436 336 N N 3.642 122.651 118.700 0.516 0.000 2.461 336 N HA 0.631 5.372 4.740 0.002 0.000 0.284 336 N C -0.400 175.266 175.510 0.260 0.000 1.049 336 N CA 0.527 53.717 53.050 0.233 0.000 0.889 336 N CB 1.514 40.125 38.487 0.206 0.000 1.365 336 N HN 0.790 nan 8.380 nan 0.000 0.499 337 G N 2.717 111.592 108.800 0.124 0.000 2.587 337 G HA2 -0.075 3.886 3.960 0.002 0.000 0.686 337 G HA3 -0.075 3.886 3.960 0.002 0.000 0.686 337 G C -3.226 171.842 174.900 0.280 0.000 1.236 337 G CA -1.143 44.064 45.100 0.177 0.000 0.820 337 G HN 0.408 nan 8.290 nan 0.000 0.645 338 P HA 0.450 nan 4.420 nan 0.000 0.286 338 P C 0.781 178.259 177.300 0.296 0.000 1.269 338 P CA -0.606 62.669 63.100 0.292 0.000 0.787 338 P CB 1.348 33.264 31.700 0.359 0.000 0.920 339 I N 1.630 122.392 120.570 0.320 0.000 2.500 339 I HA 0.142 4.313 4.170 0.002 0.000 0.252 339 I C 1.484 177.706 176.117 0.174 0.000 1.142 339 I CA 1.027 62.428 61.300 0.169 0.000 1.451 339 I CB -1.305 36.726 38.000 0.052 0.000 1.093 339 I HN 0.510 nan 8.210 nan 0.000 0.430 340 G N -0.648 108.300 108.800 0.246 0.000 2.608 340 G HA2 0.443 4.405 3.960 0.002 0.000 0.291 340 G HA3 0.443 4.405 3.960 0.002 0.000 0.291 340 G C -1.355 173.718 174.900 0.289 0.000 1.425 340 G CA -0.474 44.769 45.100 0.238 0.000 0.787 340 G HN -0.266 nan 8.290 nan 0.000 0.484 341 V N 2.247 122.243 119.914 0.138 0.000 2.302 341 V HA 0.119 4.241 4.120 0.002 0.000 0.244 341 V C 1.121 177.243 176.094 0.047 0.000 1.160 341 V CA 0.170 62.414 62.300 -0.093 0.000 1.127 341 V CB -1.276 30.285 31.823 -0.436 0.000 1.253 341 V HN 0.612 nan 8.190 nan 0.000 0.496 342 F N 1.510 121.455 119.950 -0.008 0.000 2.780 342 F HA 0.204 4.732 4.527 0.002 0.000 0.299 342 F C 1.420 177.250 175.800 0.050 0.000 1.146 342 F CA 0.090 58.125 58.000 0.059 0.000 1.428 342 F CB -0.409 38.635 39.000 0.073 0.000 1.115 342 F HN 0.377 nan 8.300 nan 0.000 0.583 343 E N -0.564 119.336 120.200 -0.500 0.000 2.371 343 E HA -0.027 4.325 4.350 0.002 0.000 0.194 343 E C -0.201 176.502 176.600 0.171 0.000 1.012 343 E CA 0.358 56.595 56.400 -0.272 0.000 0.860 343 E CB -0.130 29.322 29.700 -0.413 0.000 0.811 343 E HN 0.344 nan 8.360 nan 0.000 0.502 344 W N 1.528 122.807 121.300 -0.033 0.000 2.309 344 W HA 0.223 4.884 4.660 0.002 0.000 0.332 344 W C 0.539 177.061 176.519 0.005 0.000 0.962 344 W CA -2.019 55.322 57.345 -0.006 0.000 1.497 344 W CB 0.080 29.570 29.460 0.051 0.000 1.308 344 W HN 0.035 nan 8.180 nan 0.000 0.384 345 D N 2.781 123.295 120.400 0.191 0.000 2.407 345 D HA -0.305 4.336 4.640 0.002 0.000 0.197 345 D C 1.978 178.309 176.300 0.051 0.000 1.024 345 D CA 2.524 56.588 54.000 0.107 0.000 0.924 345 D CB 0.389 41.222 40.800 0.055 0.000 0.888 345 D HN 0.278 nan 8.370 nan 0.000 0.456 346 A N -1.005 121.800 122.820 -0.025 0.000 1.930 346 A HA -0.017 4.304 4.320 0.002 0.000 0.217 346 A C 1.377 178.764 177.584 -0.328 0.000 1.175 346 A CA 0.898 52.772 52.037 -0.272 0.000 0.627 346 A CB -0.398 18.275 19.000 -0.547 0.000 0.815 346 A HN 0.312 nan 8.150 nan 0.000 0.443 347 F N -1.271 118.814 119.950 0.226 0.000 2.708 347 F HA 0.477 5.005 4.527 0.002 0.000 0.300 347 F C 1.689 177.602 175.800 0.187 0.000 1.118 347 F CA -0.195 57.928 58.000 0.205 0.000 1.307 347 F CB 0.120 39.254 39.000 0.224 0.000 0.986 347 F HN 0.192 nan 8.300 nan 0.000 0.522 348 A N -0.909 122.091 122.820 0.300 0.000 2.275 348 A HA 0.089 4.410 4.320 0.002 0.000 0.212 348 A C 2.134 179.848 177.584 0.218 0.000 1.201 348 A CA 0.263 52.473 52.037 0.289 0.000 0.843 348 A CB -0.196 18.966 19.000 0.270 0.000 0.873 348 A HN 0.135 nan 8.150 nan 0.000 0.492 349 K N 0.577 121.091 120.400 0.189 0.000 2.015 349 K HA -0.175 4.146 4.320 0.002 0.000 0.220 349 K C 1.983 178.654 176.600 0.119 0.000 1.055 349 K CA 2.254 58.623 56.287 0.137 0.000 0.951 349 K CB -0.933 31.648 32.500 0.134 0.000 0.725 349 K HN 0.369 nan 8.250 nan 0.000 0.449 350 G N -0.958 107.921 108.800 0.132 0.000 2.511 350 G HA2 -0.277 3.685 3.960 0.002 0.000 0.216 350 G HA3 -0.277 3.685 3.960 0.002 0.000 0.216 350 G C 1.535 176.479 174.900 0.073 0.000 1.218 350 G CA 1.742 46.890 45.100 0.081 0.000 0.788 350 G HN 0.415 nan 8.290 nan 0.000 0.560 351 T N 1.097 115.734 114.554 0.138 0.000 2.624 351 T HA -0.218 4.133 4.350 0.002 0.000 0.268 351 T C 2.273 177.070 174.700 0.161 0.000 1.041 351 T CA 2.003 64.211 62.100 0.180 0.000 1.159 351 T CB -0.262 68.713 68.868 0.179 0.000 0.863 351 T HN 0.373 nan 8.240 nan 0.000 0.434 352 K N 2.061 122.545 120.400 0.140 0.000 2.015 352 K HA -0.093 4.228 4.320 0.002 0.000 0.216 352 K C 2.294 178.942 176.600 0.080 0.000 1.052 352 K CA 2.014 58.367 56.287 0.110 0.000 0.937 352 K CB -1.070 31.496 32.500 0.109 0.000 0.719 352 K HN 0.281 nan 8.250 nan 0.000 0.446 353 A N 0.648 123.503 122.820 0.057 0.000 1.978 353 A HA -0.123 4.198 4.320 0.002 0.000 0.220 353 A C 2.365 179.951 177.584 0.003 0.000 1.170 353 A CA 1.645 53.697 52.037 0.025 0.000 0.636 353 A CB -0.653 18.354 19.000 0.010 0.000 0.810 353 A HN 0.429 nan 8.150 nan 0.000 0.448 354 L N -1.810 119.407 121.223 -0.011 0.000 2.027 354 L HA -0.159 4.183 4.340 0.002 0.000 0.206 354 L C 2.638 179.530 176.870 0.037 0.000 1.074 354 L CA 1.878 56.671 54.840 -0.079 0.000 0.745 354 L CB -0.233 41.649 42.059 -0.295 0.000 0.898 354 L HN 0.479 nan 8.230 nan 0.000 0.433 355 M N 0.023 119.719 119.600 0.161 0.000 2.195 355 M HA -0.264 4.217 4.480 0.002 0.000 0.260 355 M C 1.599 177.950 176.300 0.085 0.000 1.066 355 M CA 1.758 57.167 55.300 0.183 0.000 1.089 355 M CB -0.493 32.188 32.600 0.135 0.000 1.377 355 M HN 0.231 nan 8.290 nan 0.000 0.411 356 D N -0.462 119.969 120.400 0.052 0.000 2.077 356 D HA -0.153 4.488 4.640 0.002 0.000 0.196 356 D C 1.897 178.207 176.300 0.016 0.000 0.986 356 D CA 1.341 55.358 54.000 0.028 0.000 0.829 356 D CB -0.374 40.437 40.800 0.019 0.000 0.983 356 D HN 0.324 nan 8.370 nan 0.000 0.453 357 E N 0.405 120.605 120.200 0.001 0.000 2.171 357 E HA -0.119 4.232 4.350 0.002 0.000 0.197 357 E C 2.150 178.749 176.600 -0.000 0.000 0.997 357 E CA 0.302 56.694 56.400 -0.015 0.000 0.810 357 E CB -0.155 29.517 29.700 -0.047 0.000 0.738 357 E HN 0.092 nan 8.360 nan 0.000 0.467 358 V N -0.629 119.298 119.914 0.023 0.000 2.446 358 V HA -0.120 4.001 4.120 0.002 0.000 0.244 358 V C 2.215 178.333 176.094 0.040 0.000 1.039 358 V CA 1.251 63.580 62.300 0.047 0.000 1.045 358 V CB -0.197 31.693 31.823 0.111 0.000 0.681 358 V HN 0.195 nan 8.190 nan 0.000 0.459 359 V N 0.502 120.438 119.914 0.037 0.000 2.407 359 V HA -0.299 3.822 4.120 0.002 0.000 0.248 359 V C 2.497 178.600 176.094 0.015 0.000 1.055 359 V CA 2.802 65.115 62.300 0.022 0.000 1.049 359 V CB -0.323 31.510 31.823 0.017 0.000 0.662 359 V HN 0.662 nan 8.190 nan 0.000 0.455 360 K N 0.432 120.840 120.400 0.014 0.000 2.002 360 K HA -0.115 4.206 4.320 0.002 0.000 0.209 360 K C 2.174 178.780 176.600 0.010 0.000 1.048 360 K CA 1.991 58.283 56.287 0.008 0.000 0.930 360 K CB -0.745 31.757 32.500 0.004 0.000 0.714 360 K HN 0.489 nan 8.250 nan 0.000 0.438 361 A N 0.411 123.239 122.820 0.013 0.000 1.917 361 A HA -0.200 4.121 4.320 0.002 0.000 0.219 361 A C 2.242 179.838 177.584 0.020 0.000 1.182 361 A CA 2.434 54.482 52.037 0.018 0.000 0.633 361 A CB -1.317 17.698 19.000 0.025 0.000 0.819 361 A HN 0.556 nan 8.150 nan 0.000 0.448 362 T N 0.609 115.175 114.554 0.020 0.000 2.746 362 T HA -0.137 4.214 4.350 0.002 0.000 0.267 362 T C 2.121 176.828 174.700 0.013 0.000 1.039 362 T CA 1.890 64.000 62.100 0.017 0.000 1.142 362 T CB -0.478 68.397 68.868 0.011 0.000 0.866 362 T HN 0.804 nan 8.240 nan 0.000 0.444 363 S N 1.260 116.965 115.700 0.010 0.000 2.603 363 S HA 0.057 4.528 4.470 0.002 0.000 0.229 363 S C 1.168 175.772 174.600 0.007 0.000 0.972 363 S CA 0.410 58.614 58.200 0.007 0.000 0.935 363 S CB -0.547 62.656 63.200 0.005 0.000 0.769 363 S HN 0.555 nan 8.310 nan 0.000 0.536 364 N N 0.400 119.106 118.700 0.009 0.000 2.204 364 N HA 0.365 5.106 4.740 0.002 0.000 0.219 364 N C 0.760 176.276 175.510 0.011 0.000 1.151 364 N CA 0.165 53.220 53.050 0.009 0.000 0.867 364 N CB 0.777 39.270 38.487 0.009 0.000 1.043 364 N HN 0.543 nan 8.380 nan 0.000 0.516 365 G N 0.671 109.478 108.800 0.012 0.000 2.176 365 G HA2 -0.256 3.705 3.960 0.002 0.000 0.232 365 G HA3 -0.256 3.705 3.960 0.002 0.000 0.232 365 G C 0.214 175.124 174.900 0.017 0.000 0.986 365 G CA -0.226 44.882 45.100 0.012 0.000 0.643 365 G HN 0.423 nan 8.290 nan 0.000 0.522 366 C N 0.562 119.875 119.300 0.023 0.000 2.500 366 C HA 0.702 5.163 4.460 0.002 0.000 0.367 366 C C 1.050 176.059 174.990 0.032 0.000 1.283 366 C CA -0.072 58.965 59.018 0.031 0.000 2.456 366 C CB 0.871 28.635 27.740 0.040 0.000 2.457 366 C HN 0.640 nan 8.230 nan 0.000 0.632 367 V N 4.345 124.280 119.914 0.036 0.000 2.370 367 V HA 0.467 4.588 4.120 0.002 0.000 0.283 367 V C 0.374 176.493 176.094 0.040 0.000 1.023 367 V CA -0.163 62.167 62.300 0.050 0.000 0.857 367 V CB 1.368 33.219 31.823 0.048 0.000 0.985 367 V HN 1.021 nan 8.190 nan 0.000 0.443 368 T N 2.989 117.554 114.554 0.018 0.000 2.807 368 T HA 0.787 5.138 4.350 0.002 0.000 0.279 368 T C -0.674 173.980 174.700 -0.077 0.000 0.993 368 T CA -0.492 61.609 62.100 0.002 0.000 0.970 368 T CB 1.367 70.245 68.868 0.016 0.000 0.950 368 T HN 0.376 nan 8.240 nan 0.000 0.441 369 I N 4.371 124.909 120.570 -0.053 0.000 2.495 369 I HA 0.298 4.469 4.170 0.002 0.000 0.277 369 I C -0.627 175.454 176.117 -0.061 0.000 1.045 369 I CA -0.978 60.243 61.300 -0.131 0.000 1.135 369 I CB 1.098 38.979 38.000 -0.199 0.000 1.241 369 I HN 0.481 nan 8.210 nan 0.000 0.469 370 I N 4.328 124.820 120.570 -0.129 0.000 2.428 370 I HA 0.269 4.440 4.170 0.002 0.000 0.289 370 I C 1.326 177.334 176.117 -0.181 0.000 1.019 370 I CA 0.287 61.482 61.300 -0.175 0.000 1.351 370 I CB 1.179 39.027 38.000 -0.253 0.000 1.412 370 I HN 0.586 nan 8.210 nan 0.000 0.513 371 G N 4.612 113.303 108.800 -0.181 0.000 2.629 371 G HA2 0.465 4.427 3.960 0.002 0.000 0.213 371 G HA3 0.465 4.427 3.960 0.002 0.000 0.213 371 G C 0.374 175.174 174.900 -0.167 0.000 1.425 371 G CA 0.711 45.764 45.100 -0.078 0.000 0.929 371 G HN 0.882 nan 8.290 nan 0.000 0.527 386 D N 0.985 121.365 120.400 -0.033 0.000 3.085 386 D HA 0.158 4.799 4.640 0.002 0.000 0.243 386 D C 0.568 176.852 176.300 -0.026 0.000 1.232 386 D CA -0.057 53.924 54.000 -0.032 0.000 0.913 386 D CB 0.523 41.311 40.800 -0.020 0.000 1.108 386 D HN 0.180 nan 8.370 nan 0.000 0.468 387 K N -0.295 120.086 120.400 -0.031 0.000 2.358 387 K HA 0.178 4.499 4.320 0.002 0.000 0.200 387 K C 0.331 176.916 176.600 -0.024 0.000 1.030 387 K CA -0.094 56.181 56.287 -0.020 0.000 1.097 387 K CB 2.000 34.491 32.500 -0.015 0.000 0.862 387 K HN 0.018 nan 8.250 nan 0.000 0.534 388 V N 0.497 120.384 119.914 -0.046 0.000 2.789 388 V HA 0.098 4.219 4.120 0.002 0.000 0.311 388 V C 1.119 177.160 176.094 -0.089 0.000 1.073 388 V CA -0.302 61.962 62.300 -0.059 0.000 0.921 388 V CB 2.189 33.965 31.823 -0.079 0.000 1.009 388 V HN 0.075 nan 8.190 nan 0.000 0.426 389 S N 1.887 117.535 115.700 -0.087 0.000 2.402 389 S HA -0.148 4.323 4.470 0.002 0.000 0.233 389 S C 0.355 174.764 174.600 -0.319 0.000 1.030 389 S CA 1.959 60.090 58.200 -0.115 0.000 1.003 389 S CB -0.250 62.932 63.200 -0.030 0.000 0.813 389 S HN 0.907 nan 8.310 nan 0.000 0.477 390 H N -1.646 117.109 119.070 -0.525 0.000 3.114 390 H HA 0.466 5.024 4.556 0.002 0.000 0.325 390 H C -1.951 173.137 175.328 -0.399 0.000 1.206 390 H CA -0.583 55.087 56.048 -0.630 0.000 1.316 390 H CB 0.782 29.718 29.762 -1.377 0.000 1.981 390 H HN -0.121 nan 8.280 nan 0.000 0.527 391 V N 4.021 123.338 119.914 -0.996 0.000 2.444 391 V HA 0.391 4.512 4.120 0.002 0.000 0.294 391 V C 0.546 176.148 176.094 -0.821 0.000 1.022 391 V CA -0.523 61.366 62.300 -0.686 0.000 0.850 391 V CB 1.264 32.868 31.823 -0.365 0.000 0.992 391 V HN 0.869 nan 8.190 nan 0.000 0.426 392 S N 3.340 118.772 115.700 -0.447 0.000 2.617 392 S HA 0.359 4.830 4.470 0.002 0.000 0.259 392 S C 1.019 175.616 174.600 -0.006 0.000 1.301 392 S CA 0.593 58.761 58.200 -0.053 0.000 0.984 392 S CB 1.015 64.426 63.200 0.351 0.000 0.954 392 S HN 0.920 nan 8.310 nan 0.000 0.572 393 T N 0.162 114.795 114.554 0.133 0.000 3.123 393 T HA 0.236 4.588 4.350 0.002 0.000 0.259 393 T C 0.839 175.657 174.700 0.197 0.000 0.871 393 T CA 0.176 62.349 62.100 0.123 0.000 0.857 393 T CB -0.086 68.846 68.868 0.107 0.000 1.267 393 T HN 0.668 nan 8.240 nan 0.000 0.556 394 G N 1.581 110.605 108.800 0.374 0.000 3.401 394 G HA2 0.468 4.429 3.960 0.002 0.000 0.251 394 G HA3 0.468 4.429 3.960 0.002 0.000 0.251 394 G C 1.189 176.146 174.900 0.094 0.000 0.960 394 G CA 0.121 45.413 45.100 0.321 0.000 1.900 394 G HN 0.432 nan 8.290 nan 0.000 0.645 395 G N 1.805 110.636 108.800 0.052 0.000 3.248 395 G HA2 -0.290 3.671 3.960 0.002 0.000 0.228 395 G HA3 -0.290 3.671 3.960 0.002 0.000 0.228 395 G C 1.930 176.738 174.900 -0.152 0.000 1.100 395 G CA 1.325 46.413 45.100 -0.020 0.000 0.750 395 G HN 0.871 nan 8.290 nan 0.000 1.046 396 G N 0.739 109.390 108.800 -0.247 0.000 2.547 396 G HA2 -0.059 3.903 3.960 0.002 0.000 0.221 396 G HA3 -0.059 3.903 3.960 0.002 0.000 0.221 396 G C 2.098 176.563 174.900 -0.726 0.000 1.140 396 G CA 2.457 47.288 45.100 -0.448 0.000 0.760 396 G HN 1.189 nan 8.290 nan 0.000 0.583 397 A N 0.400 122.650 122.820 -0.949 0.000 1.933 397 A HA 0.053 4.374 4.320 0.002 0.000 0.218 397 A C 2.719 180.042 177.584 -0.436 0.000 1.175 397 A CA 2.190 53.766 52.037 -0.770 0.000 0.628 397 A CB -0.587 17.880 19.000 -0.889 0.000 0.814 397 A HN 0.353 nan 8.150 nan 0.000 0.444 398 S N 0.433 115.973 115.700 -0.267 0.000 2.365 398 S HA -0.220 4.251 4.470 0.002 0.000 0.221 398 S C 1.919 176.355 174.600 -0.273 0.000 1.037 398 S CA 1.894 59.899 58.200 -0.325 0.000 1.060 398 S CB -0.849 62.267 63.200 -0.141 0.000 0.974 398 S HN 0.741 nan 8.310 nan 0.000 0.427 399 L N 0.881 122.022 121.223 -0.136 0.000 2.191 399 L HA 0.030 4.371 4.340 0.002 0.000 0.212 399 L C 2.088 178.919 176.870 -0.065 0.000 1.103 399 L CA 1.492 56.299 54.840 -0.054 0.000 0.769 399 L CB -0.792 41.256 42.059 -0.018 0.000 0.908 399 L HN 0.023 nan 8.230 nan 0.000 0.438 400 E N 0.921 121.047 120.200 -0.124 0.000 2.058 400 E HA -0.193 4.158 4.350 0.002 0.000 0.194 400 E C 2.251 178.820 176.600 -0.051 0.000 0.997 400 E CA 1.661 58.011 56.400 -0.082 0.000 0.801 400 E CB -0.363 29.271 29.700 -0.109 0.000 0.746 400 E HN 0.598 nan 8.360 nan 0.000 0.450 401 L N 0.118 121.290 121.223 -0.085 0.000 1.932 401 L HA -0.242 4.099 4.340 0.002 0.000 0.217 401 L C 2.458 179.341 176.870 0.022 0.000 1.077 401 L CA 0.792 55.612 54.840 -0.033 0.000 0.765 401 L CB -0.543 41.466 42.059 -0.082 0.000 0.888 401 L HN 0.166 nan 8.230 nan 0.000 0.433 402 L N -0.014 121.231 121.223 0.036 0.000 2.211 402 L HA -0.276 4.065 4.340 0.002 0.000 0.216 402 L C 2.189 179.113 176.870 0.090 0.000 1.092 402 L CA 1.620 56.531 54.840 0.118 0.000 0.767 402 L CB -0.917 41.240 42.059 0.163 0.000 0.894 402 L HN 0.319 nan 8.230 nan 0.000 0.437 403 E N -1.242 118.989 120.200 0.051 0.000 2.512 403 E HA 0.100 4.451 4.350 0.002 0.000 0.195 403 E C 1.560 178.188 176.600 0.046 0.000 1.083 403 E CA 0.471 56.899 56.400 0.047 0.000 0.873 403 E CB -0.166 29.552 29.700 0.029 0.000 0.897 403 E HN 0.555 nan 8.360 nan 0.000 0.514 404 G N 1.706 110.537 108.800 0.052 0.000 2.179 404 G HA2 -0.326 3.635 3.960 0.002 0.000 0.260 404 G HA3 -0.326 3.635 3.960 0.002 0.000 0.260 404 G C 0.225 175.146 174.900 0.036 0.000 0.977 404 G CA 0.394 45.523 45.100 0.049 0.000 0.641 404 G HN 0.202 nan 8.290 nan 0.000 0.533 405 K N 0.065 120.481 120.400 0.026 0.000 2.090 405 K HA 0.612 4.933 4.320 0.002 0.000 0.250 405 K C 0.985 177.595 176.600 0.016 0.000 1.004 405 K CA -0.400 55.898 56.287 0.018 0.000 0.919 405 K CB 0.969 33.476 32.500 0.012 0.000 1.045 405 K HN 0.407 nan 8.250 nan 0.000 0.471 406 I N -1.781 118.796 120.570 0.012 0.000 3.244 406 I HA 0.331 4.502 4.170 0.002 0.000 0.314 406 I C -0.547 175.570 176.117 0.000 0.000 1.043 406 I CA -0.419 60.888 61.300 0.012 0.000 1.099 406 I CB 0.213 38.219 38.000 0.011 0.000 1.449 406 I HN 0.326 nan 8.210 nan 0.000 0.625 407 L N 1.895 123.118 121.223 -0.001 0.000 2.427 407 L HA 0.376 4.717 4.340 0.002 0.000 0.264 407 L C -1.939 174.918 176.870 -0.023 0.000 0.989 407 L CA -1.313 53.514 54.840 -0.021 0.000 0.865 407 L CB 1.702 43.743 42.059 -0.029 0.000 1.209 407 L HN 0.406 nan 8.230 nan 0.000 0.430 408 P HA -0.195 nan 4.420 nan 0.000 0.217 408 P C 1.564 178.846 177.300 -0.030 0.000 1.151 408 P CA 1.498 64.573 63.100 -0.040 0.000 0.849 408 P CB 0.360 32.020 31.700 -0.067 0.000 0.787 409 G N -0.216 108.558 108.800 -0.043 0.000 2.440 409 G HA2 -0.257 3.704 3.960 0.002 0.000 0.218 409 G HA3 -0.257 3.704 3.960 0.002 0.000 0.218 409 G C 1.644 176.567 174.900 0.039 0.000 1.154 409 G CA 1.256 46.352 45.100 -0.007 0.000 0.767 409 G HN 0.394 nan 8.290 nan 0.000 0.552 410 V N -1.336 118.600 119.914 0.037 0.000 2.535 410 V HA 0.056 4.178 4.120 0.002 0.000 0.246 410 V C 2.324 178.448 176.094 0.050 0.000 1.045 410 V CA 1.965 64.305 62.300 0.066 0.000 1.058 410 V CB -0.185 31.690 31.823 0.087 0.000 0.689 410 V HN 0.191 nan 8.190 nan 0.000 0.461 411 E N 1.797 122.015 120.200 0.030 0.000 2.085 411 E HA -0.175 4.177 4.350 0.002 0.000 0.194 411 E C 2.345 178.955 176.600 0.018 0.000 0.994 411 E CA 1.859 58.271 56.400 0.021 0.000 0.801 411 E CB -0.797 28.907 29.700 0.008 0.000 0.743 411 E HN 0.753 nan 8.360 nan 0.000 0.453 412 A N 0.947 123.774 122.820 0.013 0.000 2.178 412 A HA -0.092 4.229 4.320 0.002 0.000 0.218 412 A C 1.136 178.737 177.584 0.027 0.000 1.157 412 A CA 0.271 52.309 52.037 0.001 0.000 0.689 412 A CB -0.256 18.729 19.000 -0.025 0.000 0.787 412 A HN 0.056 nan 8.150 nan 0.000 0.465 413 L N -0.117 121.142 121.223 0.059 0.000 2.476 413 L HA 0.189 4.530 4.340 0.002 0.000 0.264 413 L C 0.810 177.713 176.870 0.055 0.000 1.224 413 L CA 0.280 55.169 54.840 0.083 0.000 0.821 413 L CB 0.582 42.692 42.059 0.085 0.000 1.101 413 L HN 0.094 nan 8.230 nan 0.000 0.488 414 S N 1.450 117.185 115.700 0.060 0.000 2.528 414 S HA 0.235 4.706 4.470 0.002 0.000 0.277 414 S C 0.069 174.688 174.600 0.032 0.000 1.297 414 S CA -0.443 57.781 58.200 0.041 0.000 1.052 414 S CB -0.175 63.051 63.200 0.043 0.000 0.917 414 S HN 0.561 nan 8.310 nan 0.000 0.492 415 N N 2.379 121.093 118.700 0.024 0.000 2.518 415 N HA 0.227 4.968 4.740 0.002 0.000 0.266 415 N C 0.049 175.569 175.510 0.017 0.000 1.196 415 N CA -0.072 52.989 53.050 0.019 0.000 0.947 415 N CB 0.447 38.943 38.487 0.015 0.000 1.098 415 N HN 0.490 nan 8.380 nan 0.000 0.450 416 M N 0.000 119.609 119.600 0.015 0.000 2.572 416 M HA 0.000 4.481 4.480 0.002 0.000 0.227 416 M CA 0.000 55.308 55.300 0.013 0.000 0.988 416 M CB 0.000 32.607 32.600 0.012 0.000 1.302 416 M HN 0.000 nan 8.290 nan 0.000 0.411