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 3izs_1_e DATA FIRST_RESID 6 DATA SEQUENCE ILTPESQLKK SKAQQKTAEQ VAAERAARKA ANKEKRAIIL ERNAAYQKEY DATA SEQUENCE ETAERNIIQA KRDAKAAGSY YVEAQHKLVF VVRIKGINKI PPKPRKVLQL DATA SEQUENCE LRLTRINSGT FVKVTKATLE LLKLIEPYVA YGYPSYSTIR QLVYKRGFGK DATA SEQUENCE INKQRVPLSD NAIIEANLGK YGILSIDDLI HEIITVGPHF KQANNFLWPF DATA SEQUENCE KLSNPSGGWG VPRKFKHFIQ GGSFGNREEF INKLVKSMN 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.117 176.117 -0.000 0.000 1.063 6 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 6 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 7 L N 2.668 123.891 121.223 -0.000 0.000 2.046 7 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 7 L C 2.693 179.563 176.870 -0.000 0.000 1.077 7 L CA 2.904 57.744 54.840 -0.000 0.000 0.747 7 L CB -0.179 41.880 42.059 -0.000 0.000 0.896 7 L HN 0.662 nan 8.230 nan 0.000 0.432 8 T N -2.595 111.959 114.554 -0.000 0.000 2.788 8 T HA -0.013 4.336 4.350 -0.000 0.000 0.268 8 T C -0.235 174.465 174.700 -0.000 0.000 1.044 8 T CA 0.826 62.926 62.100 -0.000 0.000 1.139 8 T CB -1.750 67.118 68.868 -0.000 0.000 0.867 8 T HN 0.341 nan 8.240 nan 0.000 0.454 9 P HA 0.090 nan 4.420 nan 0.000 0.225 9 P C 1.335 178.635 177.300 -0.000 0.000 1.156 9 P CA 0.844 63.944 63.100 0.000 0.000 0.787 9 P CB -0.073 31.627 31.700 0.000 0.000 0.802 10 E N -0.178 120.022 120.200 -0.000 0.000 2.150 10 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 10 E C 2.164 178.764 176.600 -0.000 0.000 0.985 10 E CA 0.978 57.378 56.400 -0.000 0.000 0.814 10 E CB -0.407 29.293 29.700 -0.000 0.000 0.752 10 E HN 0.136 nan 8.360 nan 0.000 0.466 11 S N 0.542 116.242 115.700 -0.000 0.000 2.399 11 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 11 S C 1.992 176.591 174.600 -0.000 0.000 1.022 11 S CA 1.128 59.328 58.200 -0.001 0.000 0.983 11 S CB -0.057 63.143 63.200 -0.001 0.000 0.803 11 S HN 0.235 nan 8.310 nan 0.000 0.480 12 Q N 0.127 119.927 119.800 -0.000 0.000 2.170 12 Q HA -0.031 4.308 4.340 -0.000 0.000 0.203 12 Q C 1.968 177.968 176.000 -0.000 0.000 0.976 12 Q CA 1.184 56.987 55.803 -0.000 0.000 0.858 12 Q CB -0.135 28.604 28.738 0.000 0.000 0.907 12 Q HN 0.542 nan 8.270 nan 0.000 0.433 13 L N 0.200 121.423 121.223 -0.000 0.000 2.201 13 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 13 L C 2.233 179.103 176.870 -0.000 0.000 1.105 13 L CA 1.073 55.913 54.840 -0.000 0.000 0.775 13 L CB -0.288 41.771 42.059 -0.000 0.000 0.913 13 L HN 0.150 nan 8.230 nan 0.000 0.440 14 K N 0.391 120.791 120.400 -0.001 0.000 2.147 14 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 14 K C 2.021 178.621 176.600 -0.001 0.000 1.049 14 K CA 1.167 57.454 56.287 -0.001 0.000 0.936 14 K CB -0.046 32.453 32.500 -0.001 0.000 0.722 14 K HN 0.308 nan 8.250 nan 0.000 0.446 15 K N 0.346 120.745 120.400 -0.001 0.000 2.209 15 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 15 K C 2.201 178.800 176.600 -0.001 0.000 1.048 15 K CA 0.924 57.210 56.287 -0.001 0.000 0.940 15 K CB -0.097 32.403 32.500 -0.001 0.000 0.729 15 K HN -0.024 nan 8.250 nan 0.000 0.451 16 S N 1.018 116.718 115.700 -0.001 0.000 2.442 16 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 16 S C 1.550 176.150 174.600 -0.001 0.000 1.007 16 S CA 1.357 59.557 58.200 -0.000 0.000 0.965 16 S CB 0.040 63.240 63.200 -0.000 0.000 0.773 16 S HN 0.130 nan 8.310 nan 0.000 0.504 17 K N 1.450 121.849 120.400 -0.001 0.000 2.148 17 K HA 0.213 4.533 4.320 -0.000 0.000 0.204 17 K C 2.144 178.743 176.600 -0.002 0.000 1.050 17 K CA 1.087 57.373 56.287 -0.002 0.000 0.942 17 K CB -0.609 31.890 32.500 -0.002 0.000 0.724 17 K HN 0.352 nan 8.250 nan 0.000 0.446 18 A N 1.100 123.919 122.820 -0.002 0.000 1.902 18 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 18 A C 2.003 179.586 177.584 -0.002 0.000 1.181 18 A CA 1.511 53.547 52.037 -0.002 0.000 0.623 18 A CB -0.460 18.539 19.000 -0.002 0.000 0.818 18 A HN 0.378 nan 8.150 nan 0.000 0.443 19 Q N -0.641 119.159 119.800 -0.001 0.000 2.119 19 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 19 Q C 2.172 178.172 176.000 -0.001 0.000 0.972 19 Q CA 1.276 57.079 55.803 -0.001 0.000 0.847 19 Q CB -0.249 28.489 28.738 -0.000 0.000 0.903 19 Q HN 0.703 nan 8.270 nan 0.000 0.433 20 Q N 0.794 120.593 119.800 -0.001 0.000 2.181 20 Q HA -0.182 4.157 4.340 -0.000 0.000 0.205 20 Q C 1.922 177.920 176.000 -0.002 0.000 0.980 20 Q CA 1.174 56.976 55.803 -0.002 0.000 0.862 20 Q CB -0.046 28.691 28.738 -0.002 0.000 0.905 20 Q HN 0.271 nan 8.270 nan 0.000 0.429 21 K N -0.279 120.120 120.400 -0.002 0.000 2.166 21 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 21 K C 2.126 178.725 176.600 -0.003 0.000 1.052 21 K CA 1.080 57.365 56.287 -0.003 0.000 0.969 21 K CB 0.073 32.572 32.500 -0.003 0.000 0.761 21 K HN -0.047 nan 8.250 nan 0.000 0.459 22 T N 0.119 114.672 114.554 -0.003 0.000 2.788 22 T HA -0.064 4.285 4.350 -0.000 0.000 0.268 22 T C 1.691 176.389 174.700 -0.003 0.000 1.044 22 T CA 1.350 63.448 62.100 -0.003 0.000 1.139 22 T CB -0.210 68.657 68.868 -0.002 0.000 0.867 22 T HN 0.399 nan 8.240 nan 0.000 0.454 23 A N 0.921 123.740 122.820 -0.002 0.000 1.933 23 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 23 A C 2.161 179.743 177.584 -0.003 0.000 1.175 23 A CA 2.014 54.050 52.037 -0.002 0.000 0.628 23 A CB -0.687 18.312 19.000 -0.001 0.000 0.814 23 A HN 0.718 nan 8.150 nan 0.000 0.444 24 E N -0.213 119.984 120.200 -0.003 0.000 2.110 24 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 24 E C 2.075 178.672 176.600 -0.005 0.000 0.988 24 E CA 1.344 57.742 56.400 -0.004 0.000 0.804 24 E CB -0.169 29.529 29.700 -0.004 0.000 0.745 24 E HN 0.778 nan 8.360 nan 0.000 0.458 25 Q N -0.094 119.703 119.800 -0.005 0.000 2.119 25 Q HA -0.121 4.218 4.340 -0.000 0.000 0.201 25 Q C 2.332 178.328 176.000 -0.005 0.000 0.972 25 Q CA 1.405 57.205 55.803 -0.005 0.000 0.847 25 Q CB 0.125 28.860 28.738 -0.005 0.000 0.903 25 Q HN 0.216 nan 8.270 nan 0.000 0.433 26 V N 0.975 120.886 119.914 -0.005 0.000 2.407 26 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 26 V C 2.248 178.339 176.094 -0.005 0.000 1.055 26 V CA 1.752 64.049 62.300 -0.005 0.000 1.049 26 V CB -0.862 30.959 31.823 -0.003 0.000 0.662 26 V HN 0.391 nan 8.190 nan 0.000 0.455 27 A N -0.026 122.791 122.820 -0.005 0.000 1.902 27 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 27 A C 2.413 179.993 177.584 -0.006 0.000 1.181 27 A CA 2.068 54.102 52.037 -0.005 0.000 0.623 27 A CB -0.707 18.289 19.000 -0.006 0.000 0.818 27 A HN 0.565 nan 8.150 nan 0.000 0.443 28 A N -0.501 122.315 122.820 -0.006 0.000 1.930 28 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 28 A C 1.962 179.542 177.584 -0.008 0.000 1.175 28 A CA 2.028 54.061 52.037 -0.007 0.000 0.627 28 A CB -0.428 18.568 19.000 -0.007 0.000 0.815 28 A HN 0.517 nan 8.150 nan 0.000 0.443 29 E N 0.258 120.454 120.200 -0.008 0.000 2.051 29 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 29 E C 2.219 178.814 176.600 -0.009 0.000 0.991 29 E CA 1.466 57.861 56.400 -0.009 0.000 0.799 29 E CB -0.284 29.410 29.700 -0.009 0.000 0.748 29 E HN 0.431 nan 8.360 nan 0.000 0.449 30 R N 0.567 121.063 120.500 -0.007 0.000 2.105 30 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 30 R C 1.995 178.291 176.300 -0.007 0.000 1.135 30 R CA 1.609 57.705 56.100 -0.006 0.000 0.967 30 R CB -0.778 29.520 30.300 -0.004 0.000 0.861 30 R HN 0.232 nan 8.270 nan 0.000 0.442 31 A N 0.877 123.693 122.820 -0.008 0.000 1.940 31 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 31 A C 2.460 180.038 177.584 -0.010 0.000 1.176 31 A CA 1.963 53.995 52.037 -0.008 0.000 0.631 31 A CB -0.748 18.247 19.000 -0.008 0.000 0.814 31 A HN 0.529 nan 8.150 nan 0.000 0.446 32 A N -0.473 122.340 122.820 -0.011 0.000 1.902 32 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 32 A C 2.278 179.852 177.584 -0.017 0.000 1.181 32 A CA 1.426 53.455 52.037 -0.013 0.000 0.623 32 A CB -0.464 18.528 19.000 -0.013 0.000 0.818 32 A HN 0.495 nan 8.150 nan 0.000 0.443 33 R N -0.672 119.818 120.500 -0.017 0.000 2.075 33 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 33 R C 1.963 178.247 176.300 -0.026 0.000 1.126 33 R CA 1.292 57.379 56.100 -0.021 0.000 0.963 33 R CB -0.252 30.037 30.300 -0.017 0.000 0.858 33 R HN 0.262 nan 8.270 nan 0.000 0.435 34 K N 0.652 121.041 120.400 -0.017 0.000 2.057 34 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 34 K C 1.961 178.551 176.600 -0.016 0.000 1.049 34 K CA 1.454 57.733 56.287 -0.013 0.000 0.931 34 K CB -0.579 31.918 32.500 -0.005 0.000 0.714 34 K HN 0.145 nan 8.250 nan 0.000 0.440 35 A N 1.038 123.848 122.820 -0.017 0.000 1.902 35 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 35 A C 2.377 179.945 177.584 -0.027 0.000 1.181 35 A CA 2.164 54.190 52.037 -0.019 0.000 0.623 35 A CB -0.678 18.313 19.000 -0.016 0.000 0.818 35 A HN 0.283 nan 8.150 nan 0.000 0.443 36 A N -0.050 122.750 122.820 -0.034 0.000 1.898 36 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 36 A C 1.944 179.486 177.584 -0.071 0.000 1.181 36 A CA 1.963 53.973 52.037 -0.046 0.000 0.620 36 A CB -0.707 18.266 19.000 -0.045 0.000 0.819 36 A HN 0.616 nan 8.150 nan 0.000 0.442 37 N N -0.426 118.225 118.700 -0.083 0.000 2.396 37 N HA -0.129 4.611 4.740 -0.000 0.000 0.180 37 N C 1.667 177.126 175.510 -0.085 0.000 1.028 37 N CA 1.357 54.331 53.050 -0.127 0.000 0.893 37 N CB -0.209 38.212 38.487 -0.111 0.000 0.967 37 N HN 0.582 nan 8.380 nan 0.000 0.440 38 K N 0.853 121.228 120.400 -0.042 0.000 2.057 38 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 38 K C 1.355 177.934 176.600 -0.036 0.000 1.049 38 K CA 1.384 57.660 56.287 -0.020 0.000 0.931 38 K CB -0.039 32.453 32.500 -0.013 0.000 0.714 38 K HN 0.299 nan 8.250 nan 0.000 0.440 39 E N 0.546 120.718 120.200 -0.046 0.000 2.150 39 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 39 E C 1.926 178.490 176.600 -0.060 0.000 0.985 39 E CA 1.069 57.441 56.400 -0.048 0.000 0.814 39 E CB 0.079 29.753 29.700 -0.042 0.000 0.752 39 E HN 0.361 nan 8.360 nan 0.000 0.466 40 K N 0.783 121.122 120.400 -0.100 0.000 2.147 40 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 40 K C 2.238 178.831 176.600 -0.012 0.000 1.049 40 K CA 0.812 57.018 56.287 -0.135 0.000 0.936 40 K CB -0.145 32.064 32.500 -0.486 0.000 0.722 40 K HN 0.004 nan 8.250 nan 0.000 0.446 41 R N 1.179 121.656 120.500 -0.039 0.000 2.081 41 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 41 R C 2.251 178.420 176.300 -0.218 0.000 1.131 41 R CA 1.355 57.373 56.100 -0.136 0.000 0.960 41 R CB -0.217 30.049 30.300 -0.056 0.000 0.856 41 R HN 0.187 nan 8.270 nan 0.000 0.436 42 A N 1.303 124.054 122.820 -0.114 0.000 1.902 42 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 42 A C 2.173 179.693 177.584 -0.107 0.000 1.181 42 A CA 1.500 53.478 52.037 -0.098 0.000 0.623 42 A CB -0.613 18.351 19.000 -0.060 0.000 0.818 42 A HN 0.527 nan 8.150 nan 0.000 0.443 43 I N -0.529 119.992 120.570 -0.080 0.000 2.286 43 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 43 I C 2.170 178.218 176.117 -0.114 0.000 1.115 43 I CA 1.245 62.503 61.300 -0.071 0.000 1.392 43 I CB -0.079 37.909 38.000 -0.020 0.000 1.065 43 I HN 0.346 nan 8.210 nan 0.000 0.418 44 I N 0.275 120.744 120.570 -0.168 0.000 2.226 44 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 44 I C 2.367 178.353 176.117 -0.218 0.000 1.100 44 I CA 1.080 62.230 61.300 -0.248 0.000 1.374 44 I CB -0.308 37.407 38.000 -0.476 0.000 1.057 44 I HN 0.312 nan 8.210 nan 0.000 0.413 45 L N 0.486 121.562 121.223 -0.244 0.000 2.027 45 L HA -0.184 4.155 4.340 -0.000 0.000 0.206 45 L C 2.432 179.237 176.870 -0.107 0.000 1.074 45 L CA 1.933 56.687 54.840 -0.143 0.000 0.745 45 L CB -1.023 40.964 42.059 -0.121 0.000 0.898 45 L HN 0.318 nan 8.230 nan 0.000 0.433 46 E N -0.636 119.491 120.200 -0.122 0.000 2.150 46 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 46 E C 2.222 178.703 176.600 -0.198 0.000 0.985 46 E CA 0.515 56.840 56.400 -0.124 0.000 0.814 46 E CB 0.064 29.702 29.700 -0.104 0.000 0.752 46 E HN 0.358 nan 8.360 nan 0.000 0.466 47 R N 0.959 121.306 120.500 -0.255 0.000 2.083 47 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 47 R C 2.365 178.149 176.300 -0.859 0.000 1.137 47 R CA 1.477 57.291 56.100 -0.477 0.000 0.951 47 R CB -0.298 29.766 30.300 -0.393 0.000 0.851 47 R HN 0.183 nan 8.270 nan 0.000 0.434 48 N N 0.366 118.760 118.700 -0.508 0.000 2.069 48 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 48 N C 1.614 177.039 175.510 -0.142 0.000 1.031 48 N CA 1.698 54.591 53.050 -0.261 0.000 0.852 48 N CB -0.013 38.465 38.487 -0.015 0.000 1.018 48 N HN 0.249 nan 8.380 nan 0.000 0.423 49 A N 0.872 123.616 122.820 -0.128 0.000 1.902 49 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 49 A C 2.439 179.984 177.584 -0.065 0.000 1.181 49 A CA 1.890 53.890 52.037 -0.062 0.000 0.623 49 A CB -0.941 18.020 19.000 -0.066 0.000 0.818 49 A HN 0.480 nan 8.150 nan 0.000 0.443 50 A N -1.050 121.681 122.820 -0.149 0.000 1.902 50 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 50 A C 2.032 179.622 177.584 0.009 0.000 1.181 50 A CA 1.613 53.586 52.037 -0.107 0.000 0.623 50 A CB -0.893 18.013 19.000 -0.157 0.000 0.818 50 A HN 0.550 nan 8.150 nan 0.000 0.443 51 Y N -0.181 120.136 120.300 0.028 0.000 2.139 51 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 51 Y C 2.587 178.565 175.900 0.130 0.000 1.179 51 Y CA 1.654 59.803 58.100 0.081 0.000 1.161 51 Y CB -1.130 37.397 38.460 0.112 0.000 0.970 51 Y HN 0.466 nan 8.280 nan 0.000 0.511 52 Q N 0.716 120.680 119.800 0.274 0.000 2.172 52 Q HA -0.117 4.222 4.340 -0.000 0.000 0.200 52 Q C 2.220 178.291 176.000 0.119 0.000 0.964 52 Q CA 1.539 57.494 55.803 0.253 0.000 0.855 52 Q CB -0.244 28.585 28.738 0.152 0.000 0.918 52 Q HN 0.411 nan 8.270 nan 0.000 0.444 53 K N 0.192 120.604 120.400 0.019 0.000 2.074 53 K HA -0.231 4.088 4.320 -0.000 0.000 0.209 53 K C 1.685 178.181 176.600 -0.173 0.000 1.048 53 K CA 1.811 58.062 56.287 -0.058 0.000 0.926 53 K CB -0.014 32.451 32.500 -0.058 0.000 0.713 53 K HN 0.359 nan 8.250 nan 0.000 0.444 54 E N -0.742 119.247 120.200 -0.352 0.000 2.110 54 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 54 E C 1.930 178.083 176.600 -0.744 0.000 0.988 54 E CA 1.510 57.552 56.400 -0.596 0.000 0.804 54 E CB -0.179 28.994 29.700 -0.878 0.000 0.745 54 E HN 0.462 nan 8.360 nan 0.000 0.458 55 Y N 1.305 121.527 120.300 -0.130 0.000 2.200 55 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 55 Y C 2.223 178.091 175.900 -0.052 0.000 1.137 55 Y CA 0.962 59.007 58.100 -0.092 0.000 1.163 55 Y CB -0.172 38.274 38.460 -0.025 0.000 0.988 55 Y HN 0.020 nan 8.280 nan 0.000 0.518 56 E N -0.591 119.621 120.200 0.020 0.000 2.072 56 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 56 E C 2.211 178.799 176.600 -0.020 0.000 0.985 56 E CA 1.557 57.969 56.400 0.020 0.000 0.801 56 E CB -0.269 29.440 29.700 0.015 0.000 0.750 56 E HN 0.315 nan 8.360 nan 0.000 0.452 57 T N 0.237 114.742 114.554 -0.082 0.000 2.737 57 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 57 T C 1.923 176.581 174.700 -0.069 0.000 1.038 57 T CA 1.389 63.439 62.100 -0.084 0.000 1.144 57 T CB -0.141 68.657 68.868 -0.116 0.000 0.866 57 T HN 0.230 nan 8.240 nan 0.000 0.434 58 A N 0.858 123.612 122.820 -0.110 0.000 1.933 58 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 58 A C 0.947 178.571 177.584 0.067 0.000 1.175 58 A CA 1.047 53.059 52.037 -0.040 0.000 0.628 58 A CB -0.003 18.913 19.000 -0.140 0.000 0.814 58 A HN 0.523 nan 8.150 nan 0.000 0.444 59 E N -1.160 119.087 120.200 0.078 0.000 2.218 59 E HA 0.409 4.759 4.350 -0.000 0.000 0.263 59 E C -0.185 176.463 176.600 0.081 0.000 0.879 59 E CA -0.458 56.015 56.400 0.121 0.000 0.762 59 E CB 1.631 31.437 29.700 0.177 0.000 1.166 59 E HN 0.360 nan 8.360 nan 0.000 0.415 60 R N 1.396 121.941 120.500 0.075 0.000 2.112 60 R HA 0.022 4.362 4.340 -0.000 0.000 0.216 60 R C 1.773 178.110 176.300 0.063 0.000 1.080 60 R CA 0.642 56.777 56.100 0.058 0.000 0.996 60 R CB -0.239 30.091 30.300 0.050 0.000 0.902 60 R HN 0.307 nan 8.270 nan 0.000 0.449 61 N N 0.970 119.719 118.700 0.082 0.000 2.270 61 N HA -0.063 4.677 4.740 -0.000 0.000 0.181 61 N C 1.494 177.046 175.510 0.071 0.000 1.016 61 N CA 0.706 53.803 53.050 0.079 0.000 0.870 61 N CB 0.052 38.604 38.487 0.107 0.000 0.979 61 N HN 0.254 nan 8.380 nan 0.000 0.431 62 I N -0.607 120.013 120.570 0.084 0.000 2.179 62 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 62 I C 1.962 178.113 176.117 0.057 0.000 1.088 62 I CA 0.989 62.337 61.300 0.080 0.000 1.357 62 I CB -0.143 37.919 38.000 0.105 0.000 1.051 62 I HN 0.188 nan 8.210 nan 0.000 0.409 63 I N 0.926 121.527 120.570 0.052 0.000 2.163 63 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 63 I C 2.410 178.546 176.117 0.033 0.000 1.081 63 I CA 1.780 63.105 61.300 0.041 0.000 1.353 63 I CB -0.545 37.478 38.000 0.039 0.000 1.054 63 I HN 0.330 nan 8.210 nan 0.000 0.407 64 Q N 0.454 120.274 119.800 0.032 0.000 2.079 64 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 64 Q C 2.339 178.353 176.000 0.023 0.000 0.974 64 Q CA 1.608 57.427 55.803 0.026 0.000 0.840 64 Q CB -0.453 28.300 28.738 0.026 0.000 0.898 64 Q HN 0.660 nan 8.270 nan 0.000 0.430 65 A N 1.686 124.521 122.820 0.025 0.000 1.902 65 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 65 A C 1.946 179.540 177.584 0.017 0.000 1.181 65 A CA 1.464 53.513 52.037 0.020 0.000 0.623 65 A CB -0.267 18.746 19.000 0.022 0.000 0.818 65 A HN 0.162 nan 8.150 nan 0.000 0.443 66 K N -0.630 119.782 120.400 0.020 0.000 2.057 66 K HA -0.107 4.212 4.320 -0.000 0.000 0.206 66 K C 2.312 178.922 176.600 0.016 0.000 1.050 66 K CA 1.455 57.753 56.287 0.018 0.000 0.935 66 K CB -0.173 32.340 32.500 0.021 0.000 0.715 66 K HN 0.427 nan 8.250 nan 0.000 0.439 67 R N 0.867 121.377 120.500 0.018 0.000 2.066 67 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 67 R C 1.830 178.138 176.300 0.013 0.000 1.131 67 R CA 1.550 57.659 56.100 0.016 0.000 0.955 67 R CB -0.221 30.089 30.300 0.017 0.000 0.851 67 R HN 0.166 nan 8.270 nan 0.000 0.432 68 D N 0.074 120.482 120.400 0.013 0.000 2.149 68 D HA 0.037 4.677 4.640 -0.000 0.000 0.201 68 D C 0.463 176.769 176.300 0.009 0.000 0.972 68 D CA 1.243 55.250 54.000 0.011 0.000 0.835 68 D CB 0.172 40.979 40.800 0.011 0.000 0.966 68 D HN 0.279 nan 8.370 nan 0.000 0.476 69 A N -0.640 122.185 122.820 0.009 0.000 2.564 69 A HA 0.583 4.903 4.320 -0.000 0.000 0.288 69 A C -0.472 177.115 177.584 0.005 0.000 1.164 69 A CA -0.680 51.361 52.037 0.006 0.000 0.712 69 A CB 1.409 20.412 19.000 0.005 0.000 1.303 69 A HN -0.189 nan 8.150 nan 0.000 0.418 70 K N -0.330 120.072 120.400 0.003 0.000 2.318 70 K HA 0.816 5.136 4.320 -0.000 0.000 0.243 70 K C 0.292 176.891 176.600 -0.001 0.000 1.047 70 K CA 0.942 57.229 56.287 0.001 0.000 0.937 70 K CB 0.520 33.019 32.500 -0.001 0.000 1.225 70 K HN 2.340 nan 8.250 nan 0.000 0.506 71 A N -1.422 121.395 122.820 -0.005 0.000 2.437 71 A HA 0.380 4.700 4.320 -0.000 0.000 0.686 71 A C -1.056 176.521 177.584 -0.011 0.000 0.140 71 A CA -0.454 51.577 52.037 -0.010 0.000 0.026 71 A CB -1.555 17.438 19.000 -0.011 0.000 3.974 71 A HN 1.047 nan 8.150 nan 0.000 0.548 72 A N 0.299 123.107 122.820 -0.019 0.000 2.475 72 A HA 0.976 5.296 4.320 -0.000 0.000 0.301 72 A C 0.523 178.086 177.584 -0.036 0.000 1.059 72 A CA 0.406 52.431 52.037 -0.019 0.000 0.710 72 A CB 1.209 20.198 19.000 -0.017 0.000 1.288 72 A HN 2.665 nan 8.150 nan 0.000 0.408 73 G N -0.066 108.718 108.800 -0.027 0.000 2.562 73 G HA2 0.495 4.455 3.960 -0.000 0.000 0.275 73 G HA3 0.495 4.455 3.960 -0.000 0.000 0.275 73 G C 0.074 174.906 174.900 -0.113 0.000 1.196 73 G CA 0.154 45.215 45.100 -0.065 0.000 0.908 73 G HN 0.909 nan 8.290 nan 0.000 0.524 74 S N -1.481 114.046 115.700 -0.289 0.000 2.638 74 S HA 0.700 5.170 4.470 -0.000 0.000 0.298 74 S C -0.263 173.988 174.600 -0.581 0.000 1.111 74 S CA -0.315 57.645 58.200 -0.400 0.000 1.027 74 S CB 0.627 63.551 63.200 -0.460 0.000 1.064 74 S HN 0.686 nan 8.310 nan 0.000 0.525 75 Y N -0.246 119.988 120.300 -0.109 0.000 2.603 75 Y HA -0.022 4.528 4.550 -0.000 0.000 0.460 75 Y C -0.706 174.903 175.900 -0.485 0.000 1.518 75 Y CA -0.143 57.752 58.100 -0.343 0.000 1.940 75 Y CB -0.992 37.212 38.460 -0.426 0.000 1.102 75 Y HN 0.733 nan 8.280 nan 0.000 0.485 76 Y N -1.354 119.087 120.300 0.235 0.000 2.840 76 Y HA 0.712 5.262 4.550 -0.000 0.000 0.324 76 Y C -0.700 175.296 175.900 0.161 0.000 1.378 76 Y CA -1.468 56.776 58.100 0.240 0.000 1.077 76 Y CB 2.240 40.925 38.460 0.374 0.000 1.361 76 Y HN -0.276 nan 8.280 nan 0.000 0.459 77 V N -0.066 120.059 119.914 0.351 0.000 2.885 77 V HA 0.177 4.297 4.120 -0.000 0.000 0.254 77 V C -1.485 174.561 176.094 -0.080 0.000 1.772 77 V CA -1.338 60.954 62.300 -0.015 0.000 0.915 77 V CB 1.743 33.560 31.823 -0.009 0.000 1.342 77 V HN 0.763 nan 8.190 nan 0.000 0.459 78 E N 2.175 122.163 120.200 -0.353 0.000 2.171 78 E HA 0.789 5.139 4.350 -0.000 0.000 0.271 78 E C -0.234 176.252 176.600 -0.190 0.000 0.916 78 E CA -0.361 55.889 56.400 -0.251 0.000 0.774 78 E CB 2.036 31.447 29.700 -0.480 0.000 1.128 78 E HN 1.149 nan 8.360 nan 0.000 0.403 79 A N 4.042 126.756 122.820 -0.176 0.000 2.286 79 A HA 0.474 4.793 4.320 -0.000 0.000 0.286 79 A C -0.563 176.820 177.584 -0.334 0.000 1.097 79 A CA -0.513 51.386 52.037 -0.230 0.000 0.821 79 A CB 1.128 19.991 19.000 -0.229 0.000 1.076 79 A HN 0.631 nan 8.150 nan 0.000 0.490 80 Q N -0.652 118.948 119.800 -0.334 0.000 2.379 80 Q HA 0.343 4.683 4.340 -0.000 0.000 0.278 80 Q C -0.497 175.311 176.000 -0.320 0.000 1.068 80 Q CA -0.433 55.175 55.803 -0.326 0.000 0.816 80 Q CB 2.003 30.642 28.738 -0.165 0.000 1.387 80 Q HN 0.940 nan 8.270 nan 0.000 0.413 81 H N 1.094 120.111 119.070 -0.090 0.000 2.300 81 H HA 0.192 4.748 4.556 -0.000 0.000 0.322 81 H C -0.490 174.799 175.328 -0.065 0.000 1.088 81 H CA -0.048 55.964 56.048 -0.060 0.000 1.532 81 H CB 0.311 30.048 29.762 -0.041 0.000 1.488 81 H HN 0.349 nan 8.280 nan 0.000 0.607 82 K N 0.980 121.398 120.400 0.031 0.000 6.744 82 K HA -0.138 4.181 4.320 -0.000 0.000 0.720 82 K C -0.760 175.850 176.600 0.016 0.000 2.325 82 K CA 0.381 56.588 56.287 -0.133 0.000 1.691 82 K CB -0.908 31.442 32.500 -0.251 0.000 1.863 82 K HN 0.410 nan 8.250 nan 0.000 0.302 83 L N -0.214 121.053 121.223 0.074 0.000 2.479 83 L HA 0.781 5.121 4.340 -0.000 0.000 0.248 83 L C 0.115 177.195 176.870 0.351 0.000 1.205 83 L CA -1.039 53.930 54.840 0.215 0.000 0.817 83 L CB 0.726 42.927 42.059 0.236 0.000 1.162 83 L HN 0.183 nan 8.230 nan 0.000 0.486 84 V N -0.322 119.814 119.914 0.371 0.000 3.141 84 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 84 V C -1.013 175.340 176.094 0.432 0.000 1.157 84 V CA -0.434 62.089 62.300 0.370 0.000 1.041 84 V CB 2.028 34.024 31.823 0.287 0.000 1.071 84 V HN 0.682 nan 8.190 nan 0.000 0.441 85 F N 1.369 121.362 119.950 0.071 0.000 2.565 85 F HA 0.849 5.375 4.527 -0.000 0.000 0.313 85 F C -0.819 174.901 175.800 -0.134 0.000 1.091 85 F CA -1.266 56.575 58.000 -0.265 0.000 0.915 85 F CB 2.014 40.722 39.000 -0.488 0.000 1.208 85 F HN 0.204 nan 8.300 nan 0.000 0.453 86 V N 5.551 125.103 119.914 -0.602 0.000 2.588 86 V HA 0.656 4.776 4.120 -0.000 0.000 0.304 86 V C -1.002 174.647 176.094 -0.743 0.000 1.042 86 V CA -0.880 61.143 62.300 -0.460 0.000 0.877 86 V CB 1.757 33.412 31.823 -0.281 0.000 0.996 86 V HN 0.691 nan 8.190 nan 0.000 0.425 87 V N 2.124 121.729 119.914 -0.515 0.000 2.656 87 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 87 V C -0.292 175.687 176.094 -0.191 0.000 1.051 87 V CA -1.058 61.002 62.300 -0.400 0.000 0.893 87 V CB 1.746 33.358 31.823 -0.352 0.000 0.999 87 V HN 0.859 nan 8.190 nan 0.000 0.426 88 R N 2.989 123.405 120.500 -0.138 0.000 2.220 88 R HA 0.470 4.810 4.340 -0.000 0.000 0.340 88 R C 0.766 177.066 176.300 -0.001 0.000 1.076 88 R CA -0.289 55.775 56.100 -0.061 0.000 0.920 88 R CB 0.939 31.181 30.300 -0.097 0.000 1.062 88 R HN 1.015 nan 8.270 nan 0.000 0.469 89 I N 2.681 123.275 120.570 0.041 0.000 2.286 89 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 89 I C 0.432 176.601 176.117 0.086 0.000 1.104 89 I CA 1.146 62.484 61.300 0.063 0.000 1.397 89 I CB 0.135 38.181 38.000 0.076 0.000 1.072 89 I HN 0.431 nan 8.210 nan 0.000 0.417 90 K N 0.760 121.243 120.400 0.138 0.000 2.138 90 K HA 0.386 4.706 4.320 -0.000 0.000 0.263 90 K C 0.061 176.784 176.600 0.205 0.000 0.965 90 K CA -0.310 56.065 56.287 0.147 0.000 0.868 90 K CB 1.366 33.936 32.500 0.116 0.000 1.083 90 K HN 0.205 nan 8.250 nan 0.000 0.443 91 G N 2.169 111.055 108.800 0.144 0.000 2.563 91 G HA2 0.168 4.128 3.960 -0.000 0.000 0.283 91 G HA3 0.168 4.128 3.960 -0.000 0.000 0.283 91 G C 1.108 176.140 174.900 0.220 0.000 1.309 91 G CA -0.566 44.622 45.100 0.147 0.000 1.022 91 G HN 0.767 nan 8.290 nan 0.000 0.501 92 I N -1.676 118.997 120.570 0.171 0.000 2.439 92 I HA 0.005 4.175 4.170 -0.000 0.000 0.251 92 I C 0.524 176.705 176.117 0.106 0.000 1.139 92 I CA 0.119 61.522 61.300 0.173 0.000 1.438 92 I CB -0.627 37.435 38.000 0.103 0.000 1.085 92 I HN 0.184 nan 8.210 nan 0.000 0.427 93 N N 3.043 121.784 118.700 0.068 0.000 2.356 93 N HA -0.034 4.706 4.740 -0.000 0.000 0.252 93 N C -0.099 175.422 175.510 0.018 0.000 1.241 93 N CA 0.382 53.455 53.050 0.038 0.000 0.861 93 N CB 0.156 38.663 38.487 0.033 0.000 1.075 93 N HN 0.244 nan 8.380 nan 0.000 0.461 94 K N 0.703 121.108 120.400 0.008 0.000 3.619 94 K HA -0.216 4.104 4.320 -0.000 0.000 0.275 94 K C -1.464 175.114 176.600 -0.036 0.000 0.993 94 K CA 0.317 56.598 56.287 -0.010 0.000 0.787 94 K CB -1.042 31.452 32.500 -0.010 0.000 1.431 94 K HN 0.596 nan 8.250 nan 0.000 0.451 95 I N 1.175 121.732 120.570 -0.022 0.000 2.913 95 I HA 0.469 4.639 4.170 -0.000 0.000 0.302 95 I C -2.197 173.922 176.117 0.003 0.000 1.246 95 I CA -2.170 59.103 61.300 -0.046 0.000 1.010 95 I CB 1.878 39.807 38.000 -0.117 0.000 1.259 95 I HN 0.137 nan 8.210 nan 0.000 0.434 96 P HA 0.358 nan 4.420 nan 0.000 0.274 96 P C -2.408 174.924 177.300 0.052 0.000 1.231 96 P CA -1.282 61.832 63.100 0.023 0.000 0.790 96 P CB 0.005 31.713 31.700 0.013 0.000 0.951 97 P HA -0.111 nan 4.420 nan 0.000 0.225 97 P C 1.249 178.575 177.300 0.042 0.000 1.156 97 P CA 0.932 64.059 63.100 0.044 0.000 0.787 97 P CB 0.254 31.968 31.700 0.024 0.000 0.802 98 K N -0.023 120.398 120.400 0.036 0.000 2.203 98 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 98 K C -0.739 175.890 176.600 0.048 0.000 0.722 98 K CA 3.398 59.706 56.287 0.035 0.000 1.026 98 K CB -2.040 30.473 32.500 0.020 0.000 0.713 98 K HN 0.176 nan 8.250 nan 0.000 0.773 99 P HA -0.103 nan 4.420 nan 0.000 0.221 99 P C 0.937 178.349 177.300 0.185 0.000 1.150 99 P CA 1.235 64.423 63.100 0.147 0.000 0.800 99 P CB -0.063 31.744 31.700 0.179 0.000 0.787 100 R N 0.444 121.038 120.500 0.157 0.000 2.066 100 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 100 R C 2.258 178.547 176.300 -0.019 0.000 1.131 100 R CA 1.438 57.579 56.100 0.067 0.000 0.955 100 R CB -0.377 29.971 30.300 0.079 0.000 0.851 100 R HN -0.010 nan 8.270 nan 0.000 0.432 101 K N 0.143 120.541 120.400 -0.003 0.000 2.218 101 K HA -0.136 4.183 4.320 -0.000 0.000 0.205 101 K C 1.803 178.381 176.600 -0.037 0.000 1.046 101 K CA 1.317 57.590 56.287 -0.024 0.000 0.933 101 K CB -0.068 32.424 32.500 -0.012 0.000 0.728 101 K HN 0.139 nan 8.250 nan 0.000 0.454 102 V N 0.984 120.881 119.914 -0.028 0.000 2.591 102 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 102 V C 1.920 177.967 176.094 -0.078 0.000 1.053 102 V CA 1.100 63.376 62.300 -0.041 0.000 1.068 102 V CB -0.114 31.698 31.823 -0.020 0.000 0.689 102 V HN 0.310 nan 8.190 nan 0.000 0.462 103 L N -0.344 120.807 121.223 -0.120 0.000 2.042 103 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 103 L C 2.693 179.471 176.870 -0.153 0.000 1.076 103 L CA 2.147 56.866 54.840 -0.202 0.000 0.749 103 L CB -0.610 41.229 42.059 -0.366 0.000 0.893 103 L HN 0.371 nan 8.230 nan 0.000 0.432 104 Q N -0.679 119.048 119.800 -0.122 0.000 2.170 104 Q HA -0.191 4.148 4.340 -0.000 0.000 0.203 104 Q C 2.265 178.201 176.000 -0.107 0.000 0.976 104 Q CA 0.932 56.671 55.803 -0.106 0.000 0.858 104 Q CB -0.078 28.608 28.738 -0.086 0.000 0.907 104 Q HN 0.407 nan 8.270 nan 0.000 0.433 105 L N 0.604 121.772 121.223 -0.092 0.000 2.027 105 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 105 L C 1.971 178.797 176.870 -0.074 0.000 1.074 105 L CA 1.584 56.375 54.840 -0.083 0.000 0.745 105 L CB -0.607 41.416 42.059 -0.061 0.000 0.898 105 L HN 0.340 nan 8.230 nan 0.000 0.433 106 L N -0.665 120.519 121.223 -0.066 0.000 2.141 106 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 106 L C 0.347 177.211 176.870 -0.011 0.000 1.094 106 L CA 0.337 55.156 54.840 -0.035 0.000 0.763 106 L CB -0.102 41.925 42.059 -0.055 0.000 0.908 106 L HN 0.303 nan 8.230 nan 0.000 0.437 107 R N -0.080 120.389 120.500 -0.052 0.000 2.950 107 R HA -0.049 4.291 4.340 -0.000 0.000 0.270 107 R C -1.633 174.665 176.300 -0.003 0.000 1.034 107 R CA 0.259 56.338 56.100 -0.035 0.000 0.668 107 R CB -1.855 28.427 30.300 -0.030 0.000 1.350 107 R HN -0.028 nan 8.270 nan 0.000 0.384 108 L N 0.527 121.708 121.223 -0.070 0.000 2.366 108 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 108 L C 1.528 178.327 176.870 -0.118 0.000 1.010 108 L CA 0.230 55.012 54.840 -0.095 0.000 0.879 108 L CB 1.197 43.150 42.059 -0.176 0.000 1.228 108 L HN 0.458 nan 8.230 nan 0.000 0.439 109 T N 3.030 117.542 114.554 -0.069 0.000 3.009 109 T HA 0.144 4.494 4.350 -0.000 0.000 0.258 109 T C 0.922 175.586 174.700 -0.060 0.000 1.063 109 T CA 0.643 62.704 62.100 -0.066 0.000 1.139 109 T CB 0.347 69.191 68.868 -0.040 0.000 0.890 109 T HN 0.644 nan 8.240 nan 0.000 0.471 110 R N 0.404 120.878 120.500 -0.044 0.000 2.885 110 R HA 0.583 4.922 4.340 -0.000 0.000 0.260 110 R C -0.362 175.923 176.300 -0.025 0.000 1.107 110 R CA -1.054 55.030 56.100 -0.026 0.000 0.978 110 R CB 0.589 30.888 30.300 -0.002 0.000 1.227 110 R HN 0.327 nan 8.270 nan 0.000 0.473 111 I N -1.263 119.307 120.570 0.000 0.000 2.575 111 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 111 I C -0.737 175.391 176.117 0.019 0.000 1.085 111 I CA -0.370 60.937 61.300 0.011 0.000 1.403 111 I CB 0.422 38.442 38.000 0.033 0.000 1.409 111 I HN 0.872 nan 8.210 nan 0.000 0.557 112 N N 1.530 120.239 118.700 0.014 0.000 2.776 112 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 112 N C -0.221 175.313 175.510 0.040 0.000 1.111 112 N CA 1.060 54.126 53.050 0.026 0.000 0.711 112 N CB -1.110 37.405 38.487 0.047 0.000 1.065 112 N HN 0.814 nan 8.380 nan 0.000 0.556 113 S N -0.963 114.745 115.700 0.013 0.000 2.672 113 S HA 0.832 5.302 4.470 -0.000 0.000 0.276 113 S C 0.423 175.017 174.600 -0.010 0.000 1.207 113 S CA 0.143 58.366 58.200 0.039 0.000 1.002 113 S CB 1.333 64.541 63.200 0.014 0.000 0.998 113 S HN 0.460 nan 8.310 nan 0.000 0.542 114 G N 0.350 109.199 108.800 0.081 0.000 2.706 114 G HA2 0.584 4.544 3.960 -0.000 0.000 0.297 114 G HA3 0.584 4.544 3.960 -0.000 0.000 0.297 114 G C -1.255 173.788 174.900 0.238 0.000 1.403 114 G CA -0.416 44.658 45.100 -0.042 0.000 0.954 114 G HN 0.745 nan 8.290 nan 0.000 0.500 115 T N 0.119 114.723 114.554 0.084 0.000 2.956 115 T HA 0.636 4.985 4.350 -0.000 0.000 0.312 115 T C -1.359 173.522 174.700 0.303 0.000 1.151 115 T CA -0.473 61.849 62.100 0.370 0.000 1.024 115 T CB 0.851 69.873 68.868 0.257 0.000 1.140 115 T HN 0.256 nan 8.240 nan 0.000 0.473 116 F N 2.717 123.060 119.950 0.655 0.000 2.375 116 F HA 0.665 5.192 4.527 -0.000 0.000 0.333 116 F C 0.522 176.528 175.800 0.343 0.000 1.104 116 F CA -0.167 58.148 58.000 0.526 0.000 1.149 116 F CB 1.389 40.675 39.000 0.476 0.000 1.190 116 F HN 0.263 nan 8.300 nan 0.000 0.533 117 V N 2.059 122.216 119.914 0.405 0.000 3.074 117 V HA 0.508 4.628 4.120 -0.000 0.000 0.314 117 V C -0.357 175.889 176.094 0.252 0.000 1.117 117 V CA -1.058 61.399 62.300 0.260 0.000 1.014 117 V CB 2.217 34.128 31.823 0.146 0.000 1.057 117 V HN 0.542 nan 8.190 nan 0.000 0.438 118 K N 0.278 120.781 120.400 0.172 0.000 2.583 118 K HA 0.677 4.997 4.320 -0.000 0.000 0.263 118 K C -0.965 175.706 176.600 0.118 0.000 1.038 118 K CA -0.584 55.786 56.287 0.139 0.000 1.031 118 K CB 0.803 33.357 32.500 0.090 0.000 1.399 118 K HN 0.376 nan 8.250 nan 0.000 0.531 119 V N 0.725 120.691 119.914 0.087 0.000 2.318 119 V HA 0.547 4.667 4.120 -0.000 0.000 0.271 119 V C -0.231 175.908 176.094 0.076 0.000 1.030 119 V CA -0.453 61.902 62.300 0.092 0.000 0.844 119 V CB 0.500 32.383 31.823 0.100 0.000 1.015 119 V HN 0.730 nan 8.190 nan 0.000 0.460 120 T N 2.880 117.476 114.554 0.069 0.000 2.831 120 T HA 0.236 4.586 4.350 -0.000 0.000 0.333 120 T C 0.366 175.092 174.700 0.044 0.000 1.684 120 T CA -0.482 61.649 62.100 0.051 0.000 1.049 120 T CB 1.979 70.870 68.868 0.038 0.000 1.518 120 T HN 0.624 nan 8.240 nan 0.000 0.491 121 K N 1.129 121.550 120.400 0.035 0.000 2.167 121 K HA 0.213 4.533 4.320 -0.000 0.000 0.203 121 K C 2.131 178.745 176.600 0.024 0.000 1.052 121 K CA 1.247 57.553 56.287 0.031 0.000 0.956 121 K CB -0.428 32.087 32.500 0.025 0.000 0.735 121 K HN 0.577 nan 8.250 nan 0.000 0.451 122 A N 0.499 123.330 122.820 0.018 0.000 1.908 122 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 122 A C 2.206 179.793 177.584 0.006 0.000 1.181 122 A CA 2.280 54.324 52.037 0.011 0.000 0.627 122 A CB -1.148 17.857 19.000 0.008 0.000 0.818 122 A HN 0.424 nan 8.150 nan 0.000 0.445 123 T N -0.818 113.742 114.554 0.010 0.000 2.777 123 T HA -0.105 4.244 4.350 -0.000 0.000 0.266 123 T C 1.796 176.484 174.700 -0.020 0.000 1.040 123 T CA 1.557 63.656 62.100 -0.001 0.000 1.141 123 T CB -0.379 68.498 68.868 0.015 0.000 0.868 123 T HN 0.282 nan 8.240 nan 0.000 0.444 124 L N 1.197 122.421 121.223 0.002 0.000 2.046 124 L HA 0.066 4.405 4.340 -0.000 0.000 0.208 124 L C 2.392 179.256 176.870 -0.010 0.000 1.077 124 L CA 2.047 56.889 54.840 0.004 0.000 0.747 124 L CB -0.677 41.414 42.059 0.053 0.000 0.896 124 L HN 0.318 nan 8.230 nan 0.000 0.432 125 E N -1.047 119.154 120.200 0.001 0.000 2.106 125 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 125 E C 2.172 178.765 176.600 -0.011 0.000 0.984 125 E CA 1.007 57.408 56.400 0.002 0.000 0.806 125 E CB -0.091 29.614 29.700 0.009 0.000 0.750 125 E HN 0.405 nan 8.360 nan 0.000 0.458 126 L N 0.792 122.003 121.223 -0.020 0.000 2.093 126 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 126 L C 2.105 178.943 176.870 -0.054 0.000 1.085 126 L CA 1.256 56.079 54.840 -0.029 0.000 0.755 126 L CB -0.264 41.779 42.059 -0.026 0.000 0.904 126 L HN 0.181 nan 8.230 nan 0.000 0.435 127 L N -0.653 120.514 121.223 -0.093 0.000 2.131 127 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 127 L C 2.582 179.359 176.870 -0.154 0.000 1.092 127 L CA 1.372 56.104 54.840 -0.180 0.000 0.759 127 L CB -0.469 41.398 42.059 -0.320 0.000 0.903 127 L HN 0.295 nan 8.230 nan 0.000 0.435 128 K N -0.081 120.274 120.400 -0.075 0.000 2.057 128 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 128 K C 1.999 178.595 176.600 -0.007 0.000 1.049 128 K CA 1.100 57.371 56.287 -0.026 0.000 0.931 128 K CB 0.107 32.613 32.500 0.010 0.000 0.714 128 K HN 0.147 nan 8.250 nan 0.000 0.440 129 L N 1.096 122.316 121.223 -0.005 0.000 2.131 129 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 129 L C 2.139 179.031 176.870 0.037 0.000 1.092 129 L CA 1.509 56.359 54.840 0.016 0.000 0.759 129 L CB -0.899 41.169 42.059 0.016 0.000 0.903 129 L HN 0.277 nan 8.230 nan 0.000 0.435 130 I N -0.778 119.803 120.570 0.018 0.000 2.546 130 I HA -0.191 3.979 4.170 -0.000 0.000 0.255 130 I C 2.306 178.471 176.117 0.079 0.000 1.163 130 I CA 0.415 61.763 61.300 0.079 0.000 1.457 130 I CB -0.265 37.715 38.000 -0.033 0.000 1.092 130 I HN 0.293 nan 8.210 nan 0.000 0.434 131 E N 1.643 121.824 120.200 -0.030 0.000 2.065 131 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 131 E C -0.895 175.669 176.600 -0.061 0.000 1.016 131 E CA 1.619 57.936 56.400 -0.137 0.000 0.818 131 E CB -0.884 28.750 29.700 -0.109 0.000 0.749 131 E HN 0.404 nan 8.360 nan 0.000 0.453 132 P HA -0.062 nan 4.420 nan 0.000 0.258 132 P C -0.925 176.415 177.300 0.067 0.000 1.403 132 P CA 0.229 63.532 63.100 0.337 0.000 0.826 132 P CB -0.610 31.186 31.700 0.159 0.000 1.414 133 Y N 1.832 122.155 120.300 0.037 0.000 2.569 133 Y HA 0.281 4.831 4.550 -0.000 0.000 0.332 133 Y C 1.399 177.246 175.900 -0.089 0.000 1.120 133 Y CA -0.037 58.053 58.100 -0.018 0.000 1.416 133 Y CB -0.030 38.400 38.460 -0.050 0.000 1.210 133 Y HN -0.038 nan 8.280 nan 0.000 0.528 134 V N -0.424 119.534 119.914 0.072 0.000 2.261 134 V HA 0.505 4.625 4.120 -0.000 0.000 0.297 134 V C -1.484 174.601 176.094 -0.015 0.000 1.722 134 V CA -1.321 60.952 62.300 -0.044 0.000 0.755 134 V CB -0.401 31.317 31.823 -0.176 0.000 1.255 134 V HN 1.240 nan 8.190 nan 0.000 0.346 135 A N 3.975 126.805 122.820 0.017 0.000 2.350 135 A HA 1.150 5.470 4.320 -0.000 0.000 0.324 135 A C -0.844 176.801 177.584 0.102 0.000 1.118 135 A CA -0.203 51.868 52.037 0.057 0.000 0.783 135 A CB 1.714 20.738 19.000 0.039 0.000 1.236 135 A HN 2.536 nan 8.150 nan 0.000 0.457 136 Y N -0.869 119.338 120.300 -0.155 0.000 2.705 136 Y HA 0.898 5.447 4.550 -0.000 0.000 0.332 136 Y C 0.042 175.896 175.900 -0.078 0.000 1.221 136 Y CA -1.328 56.691 58.100 -0.135 0.000 1.059 136 Y CB 0.504 38.879 38.460 -0.141 0.000 1.298 136 Y HN 1.878 nan 8.280 nan 0.000 0.459 137 G N -0.532 108.309 108.800 0.068 0.000 2.356 137 G HA2 0.266 4.226 3.960 -0.000 0.000 0.300 137 G HA3 0.266 4.226 3.960 -0.000 0.000 0.300 137 G C -2.728 172.292 174.900 0.200 0.000 1.331 137 G CA -0.960 44.158 45.100 0.029 0.000 0.905 137 G HN 1.094 nan 8.290 nan 0.000 0.587 138 Y N 2.964 123.312 120.300 0.080 0.000 2.383 138 Y HA 0.626 5.176 4.550 -0.000 0.000 0.344 138 Y C -1.979 173.986 175.900 0.109 0.000 0.986 138 Y CA -2.518 55.655 58.100 0.120 0.000 1.175 138 Y CB 1.551 40.067 38.460 0.094 0.000 1.152 138 Y HN 0.427 nan 8.280 nan 0.000 0.511 139 P HA 0.225 nan 4.420 nan 0.000 0.282 139 P C -0.659 176.077 177.300 -0.939 0.000 1.249 139 P CA -0.317 62.531 63.100 -0.419 0.000 0.806 139 P CB 1.616 33.199 31.700 -0.195 0.000 0.984 140 S N 1.350 116.659 115.700 -0.653 0.000 2.617 140 S HA 0.032 4.501 4.470 -0.000 0.000 0.259 140 S C 1.125 175.548 174.600 -0.294 0.000 1.301 140 S CA -0.304 57.607 58.200 -0.482 0.000 0.984 140 S CB -0.148 62.973 63.200 -0.131 0.000 0.954 140 S HN 0.540 nan 8.310 nan 0.000 0.572 141 Y N 1.117 121.322 120.300 -0.159 0.000 2.165 141 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 141 Y C 2.698 178.516 175.900 -0.137 0.000 1.155 141 Y CA 2.151 60.187 58.100 -0.106 0.000 1.164 141 Y CB -0.392 38.047 38.460 -0.035 0.000 0.978 141 Y HN 0.567 nan 8.280 nan 0.000 0.513 142 S N -1.384 114.154 115.700 -0.271 0.000 2.371 142 S HA -0.177 4.292 4.470 -0.000 0.000 0.224 142 S C 2.097 176.525 174.600 -0.288 0.000 1.029 142 S CA 1.475 59.507 58.200 -0.282 0.000 0.978 142 S CB -0.699 62.445 63.200 -0.094 0.000 0.833 142 S HN 0.660 nan 8.310 nan 0.000 0.466 143 T N 1.327 115.733 114.554 -0.247 0.000 2.867 143 T HA 0.027 4.377 4.350 -0.000 0.000 0.268 143 T C 1.694 176.196 174.700 -0.329 0.000 1.057 143 T CA 1.167 63.127 62.100 -0.234 0.000 1.136 143 T CB -0.386 68.376 68.868 -0.176 0.000 0.874 143 T HN 0.450 nan 8.240 nan 0.000 0.466 144 I N 0.030 120.358 120.570 -0.403 0.000 2.315 144 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 144 I C 2.596 178.354 176.117 -0.599 0.000 1.117 144 I CA 1.316 62.323 61.300 -0.489 0.000 1.404 144 I CB -0.138 37.565 38.000 -0.496 0.000 1.071 144 I HN 0.203 nan 8.210 nan 0.000 0.419 145 R N 0.272 120.388 120.500 -0.640 0.000 2.083 145 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 145 R C 2.250 177.919 176.300 -1.050 0.000 1.137 145 R CA 1.537 57.144 56.100 -0.823 0.000 0.951 145 R CB -0.321 29.614 30.300 -0.608 0.000 0.851 145 R HN 0.444 nan 8.270 nan 0.000 0.434 146 Q N 0.303 119.787 119.800 -0.525 0.000 2.291 146 Q HA -0.103 4.236 4.340 -0.000 0.000 0.205 146 Q C 2.001 177.822 176.000 -0.299 0.000 0.970 146 Q CA 0.793 56.428 55.803 -0.281 0.000 0.876 146 Q CB -0.123 28.541 28.738 -0.124 0.000 0.935 146 Q HN 0.319 nan 8.270 nan 0.000 0.455 147 L N 0.916 121.892 121.223 -0.411 0.000 2.068 147 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 147 L C 2.316 178.943 176.870 -0.406 0.000 1.076 147 L CA 1.329 55.929 54.840 -0.400 0.000 0.753 147 L CB -0.819 40.916 42.059 -0.541 0.000 0.910 147 L HN 0.145 nan 8.230 nan 0.000 0.439 148 V N -1.960 117.641 119.914 -0.522 0.000 2.407 148 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 148 V C 2.430 178.401 176.094 -0.205 0.000 1.055 148 V CA 1.271 63.347 62.300 -0.374 0.000 1.049 148 V CB -1.445 30.135 31.823 -0.405 0.000 0.662 148 V HN 0.311 nan 8.190 nan 0.000 0.455 149 Y N 2.731 122.938 120.300 -0.154 0.000 2.114 149 Y HA -0.080 4.470 4.550 -0.000 0.000 0.284 149 Y C 2.749 178.578 175.900 -0.119 0.000 1.143 149 Y CA 2.036 60.063 58.100 -0.122 0.000 1.135 149 Y CB -0.918 37.478 38.460 -0.106 0.000 0.980 149 Y HN 0.444 nan 8.280 nan 0.000 0.499 150 K N -0.537 119.896 120.400 0.055 0.000 2.007 150 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 150 K C 1.802 178.341 176.600 -0.102 0.000 1.047 150 K CA 1.181 57.463 56.287 -0.009 0.000 0.937 150 K CB -0.255 32.242 32.500 -0.005 0.000 0.718 150 K HN 0.012 nan 8.250 nan 0.000 0.438 151 R N 1.234 121.653 120.500 -0.135 0.000 2.210 151 R HA 0.161 4.501 4.340 -0.000 0.000 0.203 151 R C 1.130 177.045 176.300 -0.641 0.000 1.010 151 R CA 0.567 56.528 56.100 -0.232 0.000 1.008 151 R CB -0.758 29.574 30.300 0.053 0.000 0.923 151 R HN 0.363 nan 8.270 nan 0.000 0.469 152 G N 0.496 109.061 108.800 -0.391 0.000 2.614 152 G HA2 0.295 4.254 3.960 -0.000 0.000 0.239 152 G HA3 0.295 4.254 3.960 -0.000 0.000 0.239 152 G C -0.673 173.778 174.900 -0.748 0.000 1.240 152 G CA -0.040 44.777 45.100 -0.472 0.000 0.842 152 G HN -0.009 nan 8.290 nan 0.000 0.584 153 F N -0.879 119.007 119.950 -0.107 0.000 2.706 153 F HA 0.668 5.195 4.527 -0.000 0.000 0.328 153 F C 0.840 176.598 175.800 -0.071 0.000 1.123 153 F CA -0.553 57.405 58.000 -0.071 0.000 0.978 153 F CB 1.010 39.964 39.000 -0.077 0.000 1.404 153 F HN 0.730 nan 8.300 nan 0.000 0.497 154 G N -0.082 108.840 108.800 0.202 0.000 2.528 154 G HA2 0.542 4.502 3.960 -0.000 0.000 0.289 154 G HA3 0.542 4.502 3.960 -0.000 0.000 0.289 154 G C -0.974 173.958 174.900 0.053 0.000 1.192 154 G CA -0.777 44.377 45.100 0.091 0.000 0.921 154 G HN 0.666 nan 8.290 nan 0.000 0.512 155 K N -1.000 119.416 120.400 0.026 0.000 2.240 155 K HA 0.635 4.955 4.320 -0.000 0.000 0.237 155 K C -0.271 176.355 176.600 0.042 0.000 1.027 155 K CA -0.925 55.367 56.287 0.007 0.000 0.937 155 K CB 1.285 33.785 32.500 0.000 0.000 1.171 155 K HN 0.282 nan 8.250 nan 0.000 0.479 156 I N 1.176 121.786 120.570 0.066 0.000 2.823 156 I HA 0.025 4.195 4.170 -0.000 0.000 0.290 156 I C 0.620 176.769 176.117 0.053 0.000 1.091 156 I CA 0.548 61.895 61.300 0.077 0.000 1.365 156 I CB -0.011 38.057 38.000 0.113 0.000 1.427 156 I HN 1.018 nan 8.210 nan 0.000 0.583 157 N N 2.696 121.422 118.700 0.044 0.000 3.002 157 N HA -0.196 4.544 4.740 -0.000 0.000 0.229 157 N C -0.398 175.128 175.510 0.028 0.000 0.927 157 N CA 0.961 54.031 53.050 0.033 0.000 0.980 157 N CB -0.552 37.954 38.487 0.031 0.000 1.077 157 N HN 0.757 nan 8.380 nan 0.000 0.572 158 K N -0.722 119.696 120.400 0.030 0.000 2.672 158 K HA 0.206 4.526 4.320 -0.000 0.000 0.295 158 K C 0.039 176.655 176.600 0.026 0.000 1.042 158 K CA -0.576 55.726 56.287 0.025 0.000 0.869 158 K CB 0.881 33.397 32.500 0.026 0.000 1.541 158 K HN -0.068 nan 8.250 nan 0.000 0.396 159 Q N 0.695 120.507 119.800 0.020 0.000 1.786 159 Q HA 0.114 4.454 4.340 -0.000 0.000 0.353 159 Q C 1.240 177.244 176.000 0.007 0.000 0.943 159 Q CA 0.738 56.546 55.803 0.009 0.000 0.879 159 Q CB -0.241 28.496 28.738 -0.002 0.000 1.049 159 Q HN 0.403 nan 8.270 nan 0.000 0.435 160 R N 0.357 120.854 120.500 -0.005 0.000 2.335 160 R HA 0.196 4.536 4.340 -0.000 0.000 0.210 160 R C 0.151 176.514 176.300 0.106 0.000 0.892 160 R CA -0.142 55.952 56.100 -0.010 0.000 1.048 160 R CB 0.213 30.416 30.300 -0.161 0.000 1.067 160 R HN 0.132 nan 8.270 nan 0.000 0.524 161 V N 3.286 123.250 119.914 0.083 0.000 2.717 161 V HA -0.064 4.056 4.120 -0.000 0.000 0.302 161 V C -2.051 174.119 176.094 0.128 0.000 1.097 161 V CA -0.665 61.691 62.300 0.093 0.000 1.262 161 V CB 0.479 32.336 31.823 0.057 0.000 0.846 161 V HN 0.174 nan 8.190 nan 0.000 0.485 162 P HA 0.055 nan 4.420 nan 0.000 0.275 162 P C 0.747 178.075 177.300 0.047 0.000 1.270 162 P CA -0.437 62.732 63.100 0.114 0.000 0.791 162 P CB 0.379 32.133 31.700 0.091 0.000 1.089 163 L N -0.229 120.993 121.223 -0.002 0.000 2.610 163 L HA 0.029 4.369 4.340 -0.000 0.000 0.232 163 L C 0.215 177.103 176.870 0.030 0.000 1.149 163 L CA 1.207 56.047 54.840 0.001 0.000 0.872 163 L CB -1.112 40.923 42.059 -0.040 0.000 0.992 163 L HN 0.280 nan 8.230 nan 0.000 0.447 164 S N 0.620 116.333 115.700 0.021 0.000 2.560 164 S HA -0.084 4.386 4.470 -0.000 0.000 0.276 164 S C 1.127 175.730 174.600 0.004 0.000 1.350 164 S CA -0.229 57.976 58.200 0.009 0.000 1.024 164 S CB 0.538 63.742 63.200 0.007 0.000 0.864 164 S HN 0.337 nan 8.310 nan 0.000 0.536 165 D N 1.754 122.143 120.400 -0.018 0.000 2.104 165 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 165 D C 1.647 177.941 176.300 -0.010 0.000 0.994 165 D CA 1.165 55.149 54.000 -0.026 0.000 0.830 165 D CB -0.565 40.209 40.800 -0.043 0.000 0.959 165 D HN 0.594 nan 8.370 nan 0.000 0.452 166 N N 0.394 119.090 118.700 -0.006 0.000 2.084 166 N HA -0.131 4.608 4.740 -0.000 0.000 0.190 166 N C 1.769 177.284 175.510 0.007 0.000 1.030 166 N CA 1.233 54.282 53.050 -0.001 0.000 0.849 166 N CB 0.040 38.527 38.487 -0.001 0.000 1.012 166 N HN 0.101 nan 8.380 nan 0.000 0.423 167 A N 1.076 123.904 122.820 0.012 0.000 1.969 167 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 167 A C 1.985 179.582 177.584 0.022 0.000 1.169 167 A CA 0.806 52.854 52.037 0.019 0.000 0.635 167 A CB -0.241 18.775 19.000 0.027 0.000 0.810 167 A HN 0.291 nan 8.150 nan 0.000 0.445 168 I N -0.671 119.913 120.570 0.023 0.000 2.400 168 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 168 I C 2.347 178.478 176.117 0.022 0.000 1.109 168 I CA 0.775 62.092 61.300 0.028 0.000 1.425 168 I CB -0.997 37.025 38.000 0.037 0.000 1.094 168 I HN 0.405 nan 8.210 nan 0.000 0.425 169 I N 1.447 122.027 120.570 0.016 0.000 2.163 169 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 169 I C 2.647 178.770 176.117 0.010 0.000 1.081 169 I CA 1.609 62.916 61.300 0.012 0.000 1.353 169 I CB 0.014 38.017 38.000 0.005 0.000 1.054 169 I HN 0.311 nan 8.210 nan 0.000 0.407 170 E N 1.333 121.539 120.200 0.009 0.000 2.086 170 E HA 0.071 4.421 4.350 -0.000 0.000 0.190 170 E C 0.921 177.528 176.600 0.012 0.000 0.975 170 E CA 0.607 57.012 56.400 0.009 0.000 0.813 170 E CB -0.073 29.631 29.700 0.007 0.000 0.768 170 E HN 0.414 nan 8.360 nan 0.000 0.457 171 A N 0.736 123.565 122.820 0.015 0.000 2.346 171 A HA 0.617 4.937 4.320 -0.000 0.000 0.313 171 A C -0.705 176.892 177.584 0.021 0.000 1.140 171 A CA -0.192 51.856 52.037 0.018 0.000 0.826 171 A CB 1.207 20.218 19.000 0.019 0.000 1.332 171 A HN 0.262 nan 8.150 nan 0.000 0.457 172 N N -1.531 117.182 118.700 0.022 0.000 4.277 172 N HA -0.124 4.616 4.740 -0.000 0.000 0.338 172 N C -0.560 174.963 175.510 0.022 0.000 2.206 172 N CA 0.229 53.293 53.050 0.023 0.000 2.768 172 N CB -0.723 37.781 38.487 0.029 0.000 0.356 172 N HN 0.840 nan 8.380 nan 0.000 0.568 173 L N 3.537 124.772 121.223 0.020 0.000 1.947 173 L HA 0.459 4.799 4.340 -0.000 0.000 0.211 173 L C 1.395 178.280 176.870 0.026 0.000 1.098 173 L CA 2.805 57.658 54.840 0.021 0.000 0.767 173 L CB -1.224 40.848 42.059 0.022 0.000 0.891 173 L HN 1.493 nan 8.230 nan 0.000 0.436 174 G N 0.441 109.261 108.800 0.034 0.000 3.115 174 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.291 174 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.291 174 G C 0.438 175.367 174.900 0.048 0.000 1.012 174 G CA 0.466 45.598 45.100 0.053 0.000 0.929 174 G HN 0.480 nan 8.290 nan 0.000 0.413 175 K N 1.172 121.608 120.400 0.060 0.000 2.128 175 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 175 K C 1.966 178.581 176.600 0.026 0.000 1.050 175 K CA 1.014 57.322 56.287 0.035 0.000 0.966 175 K CB 0.094 32.614 32.500 0.032 0.000 0.759 175 K HN 0.529 nan 8.250 nan 0.000 0.454 176 Y N 0.802 121.102 120.300 -0.000 0.000 2.133 176 Y HA -0.047 4.503 4.550 -0.000 0.000 0.287 176 Y C 1.049 176.988 175.900 0.065 0.000 1.134 176 Y CA 1.475 59.579 58.100 0.007 0.000 1.133 176 Y CB 0.150 38.626 38.460 0.027 0.000 0.987 176 Y HN 0.025 nan 8.280 nan 0.000 0.502 177 G N -1.476 107.413 108.800 0.149 0.000 2.682 177 G HA2 0.337 4.297 3.960 -0.000 0.000 0.303 177 G HA3 0.337 4.297 3.960 -0.000 0.000 0.303 177 G C -1.634 173.323 174.900 0.096 0.000 1.341 177 G CA -0.855 44.313 45.100 0.114 0.000 0.784 177 G HN -0.091 nan 8.290 nan 0.000 0.497 178 I N 2.217 122.828 120.570 0.068 0.000 2.587 178 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 178 I C 1.179 177.320 176.117 0.041 0.000 1.134 178 I CA -0.252 61.071 61.300 0.038 0.000 1.410 178 I CB 1.092 39.102 38.000 0.018 0.000 1.392 178 I HN 0.243 nan 8.210 nan 0.000 0.545 179 L N 4.177 125.423 121.223 0.037 0.000 2.217 179 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 179 L C 1.537 178.427 176.870 0.033 0.000 1.107 179 L CA 0.908 55.772 54.840 0.039 0.000 0.783 179 L CB -0.938 41.142 42.059 0.035 0.000 0.919 179 L HN 0.569 nan 8.230 nan 0.000 0.442 180 S N -0.123 115.592 115.700 0.025 0.000 2.559 180 S HA 0.052 4.522 4.470 -0.000 0.000 0.282 180 S C 1.837 176.456 174.600 0.032 0.000 1.336 180 S CA -0.446 57.769 58.200 0.025 0.000 1.037 180 S CB 0.663 63.873 63.200 0.016 0.000 0.853 180 S HN 0.171 nan 8.310 nan 0.000 0.523 181 I N 1.919 122.514 120.570 0.043 0.000 2.163 181 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 181 I C 2.169 178.318 176.117 0.053 0.000 1.085 181 I CA 1.743 63.081 61.300 0.065 0.000 1.347 181 I CB -0.598 37.473 38.000 0.118 0.000 1.044 181 I HN 0.626 nan 8.210 nan 0.000 0.408 182 D N 1.048 121.484 120.400 0.060 0.000 2.117 182 D HA -0.171 4.468 4.640 -0.000 0.000 0.198 182 D C 1.639 177.977 176.300 0.064 0.000 0.982 182 D CA 1.437 55.479 54.000 0.070 0.000 0.828 182 D CB 0.000 40.846 40.800 0.076 0.000 0.967 182 D HN 0.317 nan 8.370 nan 0.000 0.464 183 D N -0.549 119.869 120.400 0.030 0.000 2.097 183 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 183 D C 1.839 178.135 176.300 -0.007 0.000 0.989 183 D CA 0.605 54.608 54.000 0.006 0.000 0.827 183 D CB -0.121 40.676 40.800 -0.005 0.000 0.966 183 D HN 0.145 nan 8.370 nan 0.000 0.456 184 L N 0.373 121.591 121.223 -0.008 0.000 2.046 184 L HA -0.041 4.298 4.340 -0.000 0.000 0.208 184 L C 1.941 178.770 176.870 -0.068 0.000 1.077 184 L CA 1.329 56.149 54.840 -0.033 0.000 0.747 184 L CB -0.433 41.642 42.059 0.027 0.000 0.896 184 L HN 0.092 nan 8.230 nan 0.000 0.432 185 I N -1.350 119.192 120.570 -0.047 0.000 2.252 185 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 185 I C 2.625 178.709 176.117 -0.055 0.000 1.102 185 I CA 1.255 62.493 61.300 -0.102 0.000 1.385 185 I CB -0.407 37.476 38.000 -0.194 0.000 1.064 185 I HN 0.476 nan 8.210 nan 0.000 0.414 186 H N 0.865 119.918 119.070 -0.028 0.000 2.290 186 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 186 H C 1.932 177.175 175.328 -0.140 0.000 1.087 186 H CA 1.991 58.051 56.048 0.020 0.000 1.291 186 H CB 0.127 29.888 29.762 -0.000 0.000 1.369 186 H HN 0.293 nan 8.280 nan 0.000 0.492 187 E N 0.963 121.066 120.200 -0.162 0.000 2.077 187 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 187 E C 2.561 178.679 176.600 -0.804 0.000 0.989 187 E CA 0.749 56.720 56.400 -0.716 0.000 0.800 187 E CB -0.566 28.449 29.700 -1.143 0.000 0.746 187 E HN 0.597 nan 8.360 nan 0.000 0.452 188 I N 0.464 120.775 120.570 -0.432 0.000 2.226 188 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 188 I C 2.035 178.078 176.117 -0.123 0.000 1.100 188 I CA 1.023 62.187 61.300 -0.227 0.000 1.374 188 I CB 0.018 37.913 38.000 -0.176 0.000 1.057 188 I HN 0.012 nan 8.210 nan 0.000 0.413 189 I N 0.143 120.630 120.570 -0.139 0.000 2.361 189 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 189 I C 2.515 178.602 176.117 -0.050 0.000 1.133 189 I CA 1.655 62.927 61.300 -0.047 0.000 1.413 189 I CB -0.583 37.418 38.000 0.003 0.000 1.073 189 I HN 0.277 nan 8.210 nan 0.000 0.424 190 T N 0.231 114.705 114.554 -0.133 0.000 2.995 190 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 190 T C 1.109 175.838 174.700 0.048 0.000 1.091 190 T CA 0.969 63.030 62.100 -0.065 0.000 1.128 190 T CB -0.378 68.436 68.868 -0.090 0.000 0.891 190 T HN 0.373 nan 8.240 nan 0.000 0.492 191 V N -0.636 119.352 119.914 0.124 0.000 6.016 191 V HA -0.117 4.003 4.120 -0.000 0.000 0.265 191 V C 0.423 176.577 176.094 0.101 0.000 0.621 191 V CA 0.364 62.742 62.300 0.131 0.000 0.592 191 V CB -2.731 29.116 31.823 0.040 0.000 0.298 191 V HN 0.517 nan 8.190 nan 0.000 0.615 192 G N 1.706 110.663 108.800 0.261 0.000 2.940 192 G HA2 0.793 4.753 3.960 -0.000 0.000 0.164 192 G HA3 0.793 4.753 3.960 -0.000 0.000 0.164 192 G C -2.364 172.294 174.900 -0.404 0.000 1.326 192 G CA -0.611 44.501 45.100 0.019 0.000 1.020 192 G HN 0.703 nan 8.290 nan 0.000 0.586 193 P HA 0.126 nan 4.420 nan 0.000 0.271 193 P C -0.516 175.926 177.300 -1.431 0.000 1.226 193 P CA 0.394 62.984 63.100 -0.849 0.000 0.765 193 P CB 0.139 31.559 31.700 -0.466 0.000 0.835 194 H N 1.178 119.668 119.070 -0.966 0.000 2.861 194 H HA -0.159 4.397 4.556 -0.000 0.000 0.289 194 H C 0.193 175.185 175.328 -0.560 0.000 1.176 194 H CA 0.561 56.131 56.048 -0.796 0.000 1.146 194 H CB -1.889 27.262 29.762 -1.018 0.000 1.330 194 H HN 0.385 nan 8.280 nan 0.000 0.379 195 F N 0.859 120.688 119.950 -0.202 0.000 2.710 195 F HA 0.007 4.533 4.527 -0.000 0.000 0.298 195 F C 2.350 178.061 175.800 -0.148 0.000 1.137 195 F CA 1.021 58.935 58.000 -0.144 0.000 1.444 195 F CB -0.012 38.929 39.000 -0.098 0.000 1.111 195 F HN 0.253 nan 8.300 nan 0.000 0.580 196 K N -0.221 120.155 120.400 -0.040 0.000 2.217 196 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 196 K C 1.435 178.022 176.600 -0.023 0.000 1.051 196 K CA 0.970 57.236 56.287 -0.035 0.000 0.952 196 K CB -0.346 32.113 32.500 -0.069 0.000 0.736 196 K HN 0.159 nan 8.250 nan 0.000 0.453 197 Q N 0.660 120.447 119.800 -0.022 0.000 2.245 197 Q HA 0.096 4.436 4.340 -0.000 0.000 0.201 197 Q C 2.181 178.163 176.000 -0.029 0.000 0.955 197 Q CA 1.267 57.081 55.803 0.019 0.000 0.870 197 Q CB 0.073 28.855 28.738 0.074 0.000 0.945 197 Q HN 0.499 nan 8.270 nan 0.000 0.461 198 A N 1.266 124.069 122.820 -0.028 0.000 1.968 198 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 198 A C 1.295 178.524 177.584 -0.591 0.000 1.169 198 A CA 0.822 52.762 52.037 -0.162 0.000 0.638 198 A CB -0.424 18.561 19.000 -0.025 0.000 0.812 198 A HN 0.380 nan 8.150 nan 0.000 0.446 199 N N -0.181 118.261 118.700 -0.430 0.000 3.234 199 N HA 0.254 4.994 4.740 -0.000 0.000 0.272 199 N C -0.824 174.600 175.510 -0.144 0.000 1.254 199 N CA -0.193 52.567 53.050 -0.484 0.000 1.087 199 N CB -0.291 38.138 38.487 -0.097 0.000 1.356 199 N HN 0.443 nan 8.380 nan 0.000 0.511 200 N N 2.141 120.667 118.700 -0.289 0.000 2.785 200 N HA 0.126 4.865 4.740 -0.000 0.000 0.224 200 N C -1.325 173.764 175.510 -0.702 0.000 1.448 200 N CA -0.413 52.501 53.050 -0.227 0.000 0.748 200 N CB 0.129 38.637 38.487 0.036 0.000 1.385 200 N HN -0.001 nan 8.380 nan 0.000 0.538 201 F N 0.657 120.267 119.950 -0.566 0.000 2.239 201 F HA 0.479 5.006 4.527 -0.000 0.000 0.288 201 F C 0.650 175.815 175.800 -1.059 0.000 1.225 201 F CA -0.256 57.436 58.000 -0.513 0.000 1.162 201 F CB 0.572 39.471 39.000 -0.169 0.000 1.484 201 F HN 0.076 nan 8.300 nan 0.000 0.512 202 L N 0.182 121.168 121.223 -0.396 0.000 2.319 202 L HA 0.182 4.522 4.340 -0.000 0.000 0.281 202 L C -0.341 176.452 176.870 -0.129 0.000 1.005 202 L CA -0.392 54.183 54.840 -0.441 0.000 0.828 202 L CB 1.455 43.403 42.059 -0.184 0.000 1.227 202 L HN 0.736 nan 8.230 nan 0.000 0.415 203 W N 2.358 123.679 121.300 0.035 0.000 2.441 203 W HA 0.021 4.681 4.660 -0.000 0.000 0.302 203 W C -1.380 175.116 176.519 -0.038 0.000 1.191 203 W CA 0.884 58.245 57.345 0.026 0.000 1.327 203 W CB -0.194 29.285 29.460 0.032 0.000 1.128 203 W HN 0.286 nan 8.180 nan 0.000 0.522 204 P HA 0.291 nan 4.420 nan 0.000 0.295 204 P C -1.361 175.904 177.300 -0.058 0.000 1.319 204 P CA -0.594 62.564 63.100 0.098 0.000 0.940 204 P CB 1.511 33.309 31.700 0.164 0.000 1.192 205 F N 0.883 120.971 119.950 0.230 0.000 2.420 205 F HA 0.329 4.856 4.527 -0.000 0.000 0.352 205 F C 1.392 177.314 175.800 0.204 0.000 1.108 205 F CA -0.127 57.961 58.000 0.148 0.000 1.162 205 F CB 1.055 40.123 39.000 0.113 0.000 1.118 205 F HN -0.082 nan 8.300 nan 0.000 0.510 206 K N 5.094 125.741 120.400 0.413 0.000 2.300 206 K HA 0.299 4.619 4.320 -0.000 0.000 0.264 206 K C -0.810 175.927 176.600 0.228 0.000 1.083 206 K CA -0.638 55.839 56.287 0.317 0.000 0.958 206 K CB 0.693 33.407 32.500 0.356 0.000 1.318 206 K HN 0.361 nan 8.250 nan 0.000 0.448 207 L N 2.179 123.506 121.223 0.174 0.000 2.461 207 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 207 L C 1.291 178.216 176.870 0.091 0.000 1.197 207 L CA 0.474 55.388 54.840 0.123 0.000 0.836 207 L CB 0.634 42.751 42.059 0.096 0.000 1.105 207 L HN 0.641 nan 8.230 nan 0.000 0.477 208 S N 2.404 118.145 115.700 0.068 0.000 2.614 208 S HA 0.194 4.664 4.470 -0.000 0.000 0.265 208 S C 0.300 174.926 174.600 0.045 0.000 1.303 208 S CA -0.688 57.543 58.200 0.052 0.000 1.000 208 S CB 0.980 64.201 63.200 0.035 0.000 0.935 208 S HN 0.617 nan 8.310 nan 0.000 0.551 209 N N 1.646 120.370 118.700 0.039 0.000 2.416 209 N HA 0.338 5.078 4.740 -0.000 0.000 0.246 209 N C -2.684 172.845 175.510 0.032 0.000 1.260 209 N CA -1.372 51.701 53.050 0.038 0.000 0.897 209 N CB -0.141 38.367 38.487 0.036 0.000 1.110 209 N HN 0.431 nan 8.380 nan 0.000 0.439 210 P HA 0.102 nan 4.420 nan 0.000 0.271 210 P C -0.780 176.521 177.300 0.001 0.000 1.216 210 P CA 0.040 63.157 63.100 0.029 0.000 0.771 210 P CB 0.563 32.301 31.700 0.064 0.000 0.864 211 S N 1.725 117.396 115.700 -0.048 0.000 2.565 211 S HA 0.456 4.925 4.470 -0.000 0.000 0.274 211 S C 1.474 175.978 174.600 -0.160 0.000 1.309 211 S CA 0.597 58.741 58.200 -0.093 0.000 1.043 211 S CB 0.463 63.588 63.200 -0.125 0.000 0.939 211 S HN 0.872 nan 8.310 nan 0.000 0.504 212 G N 1.718 110.446 108.800 -0.121 0.000 2.245 212 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.264 212 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.264 212 G C 1.029 175.994 174.900 0.107 0.000 0.985 212 G CA 0.382 45.410 45.100 -0.120 0.000 0.625 212 G HN 1.997 nan 8.290 nan 0.000 0.536 213 G N -1.547 107.317 108.800 0.106 0.000 2.166 213 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 213 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 213 G C 1.036 176.130 174.900 0.322 0.000 0.986 213 G CA 1.124 46.332 45.100 0.180 0.000 0.683 213 G HN 0.921 nan 8.290 nan 0.000 0.527 214 W N 0.358 121.694 121.300 0.060 0.000 2.402 214 W HA 0.180 4.839 4.660 -0.000 0.000 0.286 214 W C 2.463 179.038 176.519 0.092 0.000 1.221 214 W CA 1.143 58.533 57.345 0.075 0.000 1.257 214 W CB -1.044 28.456 29.460 0.066 0.000 1.120 214 W HN 0.337 nan 8.180 nan 0.000 0.551 215 G N -0.100 108.872 108.800 0.287 0.000 2.448 215 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.219 215 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.219 215 G C 0.393 175.392 174.900 0.166 0.000 1.127 215 G CA 0.618 45.835 45.100 0.195 0.000 0.766 215 G HN 0.009 nan 8.290 nan 0.000 0.552 216 V N 3.587 123.599 119.914 0.163 0.000 2.284 216 V HA 0.276 4.396 4.120 -0.000 0.000 0.260 216 V C -1.801 174.377 176.094 0.141 0.000 1.084 216 V CA -1.553 60.828 62.300 0.135 0.000 0.894 216 V CB 0.970 32.861 31.823 0.115 0.000 1.119 216 V HN 0.136 nan 8.190 nan 0.000 0.484 217 P HA 0.416 nan 4.420 nan 0.000 0.284 217 P C -0.302 177.057 177.300 0.097 0.000 1.287 217 P CA -0.975 62.185 63.100 0.100 0.000 0.824 217 P CB 0.938 32.682 31.700 0.074 0.000 1.180 218 R N 0.947 121.509 120.500 0.102 0.000 2.538 218 R HA 0.005 4.345 4.340 -0.000 0.000 0.282 218 R C 1.381 177.723 176.300 0.070 0.000 1.009 218 R CA 0.435 56.616 56.100 0.135 0.000 1.063 218 R CB -0.078 30.372 30.300 0.250 0.000 0.945 218 R HN 0.500 nan 8.270 nan 0.000 0.414 219 K N 1.971 122.386 120.400 0.024 0.000 2.283 219 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 219 K C 1.616 177.977 176.600 -0.399 0.000 1.048 219 K CA 0.932 57.174 56.287 -0.075 0.000 0.948 219 K CB -0.051 32.419 32.500 -0.050 0.000 0.742 219 K HN 0.350 nan 8.250 nan 0.000 0.458 220 F N 1.715 121.667 119.950 0.004 0.000 2.234 220 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 220 F C 0.657 176.389 175.800 -0.113 0.000 1.087 220 F CA 1.154 59.127 58.000 -0.046 0.000 1.340 220 F CB 0.266 39.238 39.000 -0.046 0.000 1.031 220 F HN -0.222 nan 8.300 nan 0.000 0.500 221 K N -1.260 118.925 120.400 -0.359 0.000 2.258 221 K HA 0.297 4.617 4.320 -0.000 0.000 0.236 221 K C -0.845 175.679 176.600 -0.126 0.000 1.008 221 K CA -0.810 55.372 56.287 -0.174 0.000 0.869 221 K CB 0.896 33.422 32.500 0.044 0.000 1.171 221 K HN -0.168 nan 8.250 nan 0.000 0.447 222 H N 1.020 119.944 119.070 -0.243 0.000 2.488 222 H HA 0.089 4.645 4.556 -0.000 0.000 0.347 222 H C 0.955 176.300 175.328 0.028 0.000 1.174 222 H CA -1.120 54.861 56.048 -0.110 0.000 1.307 222 H CB 0.288 29.875 29.762 -0.291 0.000 1.517 222 H HN 0.627 nan 8.280 nan 0.000 0.554 223 F N 1.058 121.112 119.950 0.174 0.000 2.106 223 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 223 F C 1.566 177.374 175.800 0.013 0.000 1.082 223 F CA 1.486 59.486 58.000 -0.000 0.000 1.244 223 F CB -1.053 37.903 39.000 -0.072 0.000 0.997 223 F HN 0.348 nan 8.300 nan 0.000 0.486 224 I N 0.765 120.853 120.570 -0.803 0.000 2.286 224 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 224 I C 2.343 178.312 176.117 -0.247 0.000 1.115 224 I CA 1.490 62.497 61.300 -0.489 0.000 1.392 224 I CB -1.875 35.842 38.000 -0.471 0.000 1.065 224 I HN 0.406 nan 8.210 nan 0.000 0.418 225 Q N 1.034 120.696 119.800 -0.230 0.000 2.234 225 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 225 Q C 1.658 177.598 176.000 -0.099 0.000 0.980 225 Q CA 1.273 56.962 55.803 -0.190 0.000 0.869 225 Q CB -0.152 28.425 28.738 -0.267 0.000 0.912 225 Q HN 0.772 nan 8.270 nan 0.000 0.436 226 G N -0.493 108.263 108.800 -0.074 0.000 2.184 226 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.206 226 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.206 226 G C 0.364 175.254 174.900 -0.017 0.000 0.995 226 G CA -0.325 44.750 45.100 -0.042 0.000 0.651 226 G HN 0.555 nan 8.290 nan 0.000 0.511 227 G N -0.179 108.628 108.800 0.011 0.000 2.624 227 G HA2 0.472 4.431 3.960 -0.000 0.000 0.217 227 G HA3 0.472 4.431 3.960 -0.000 0.000 0.217 227 G C 1.268 176.199 174.900 0.052 0.000 1.506 227 G CA 1.237 46.364 45.100 0.045 0.000 1.072 227 G HN 0.771 nan 8.290 nan 0.000 0.568 228 S N -1.572 114.193 115.700 0.109 0.000 2.460 228 S HA 0.171 4.641 4.470 -0.000 0.000 0.226 228 S C 0.922 175.636 174.600 0.191 0.000 1.057 228 S CA -0.427 57.844 58.200 0.117 0.000 0.948 228 S CB -0.445 62.824 63.200 0.115 0.000 0.822 228 S HN 0.385 nan 8.310 nan 0.000 0.512 229 F N 3.041 123.043 119.950 0.088 0.000 2.647 229 F HA 0.360 4.887 4.527 -0.000 0.000 0.363 229 F C 0.799 176.711 175.800 0.186 0.000 1.130 229 F CA 1.309 59.387 58.000 0.129 0.000 1.351 229 F CB -0.620 38.458 39.000 0.130 0.000 1.026 229 F HN 0.513 nan 8.300 nan 0.000 0.607 230 G N 3.841 112.558 108.800 -0.138 0.000 2.728 230 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.294 230 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.294 230 G C -1.175 173.349 174.900 -0.627 0.000 1.342 230 G CA -0.483 44.498 45.100 -0.200 0.000 0.866 230 G HN 1.521 nan 8.290 nan 0.000 0.534 231 N N -0.249 117.747 118.700 -1.173 0.000 2.514 231 N HA 0.635 5.375 4.740 -0.000 0.000 0.277 231 N C 0.152 175.048 175.510 -1.024 0.000 1.126 231 N CA 0.089 52.318 53.050 -1.369 0.000 0.978 231 N CB 0.974 38.710 38.487 -1.251 0.000 1.106 231 N HN 1.050 nan 8.380 nan 0.000 0.461 232 R N 0.587 120.746 120.500 -0.568 0.000 3.008 232 R HA 0.152 4.492 4.340 -0.000 0.000 0.284 232 R C -0.779 175.478 176.300 -0.073 0.000 1.187 232 R CA -0.702 55.211 56.100 -0.313 0.000 1.139 232 R CB 0.294 30.462 30.300 -0.220 0.000 1.273 232 R HN 0.573 nan 8.270 nan 0.000 0.410 233 E N 2.001 122.201 120.200 0.000 0.000 2.047 233 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 233 E C 0.614 177.269 176.600 0.093 0.000 0.987 233 E CA 1.540 57.993 56.400 0.088 0.000 0.799 233 E CB 0.213 30.008 29.700 0.158 0.000 0.752 233 E HN 0.678 nan 8.360 nan 0.000 0.449 234 E N 0.300 120.561 120.200 0.101 0.000 2.047 234 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 234 E C 1.817 178.415 176.600 -0.003 0.000 0.987 234 E CA 0.938 57.348 56.400 0.017 0.000 0.799 234 E CB -0.130 29.525 29.700 -0.075 0.000 0.752 234 E HN 0.183 nan 8.360 nan 0.000 0.449 235 F N 0.536 120.489 119.950 0.004 0.000 2.325 235 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 235 F C 2.193 178.007 175.800 0.023 0.000 1.090 235 F CA 0.486 58.499 58.000 0.021 0.000 1.392 235 F CB -0.090 38.926 39.000 0.027 0.000 1.053 235 F HN 0.007 nan 8.300 nan 0.000 0.521 236 I N 1.148 121.830 120.570 0.187 0.000 2.315 236 I HA -0.343 3.827 4.170 -0.000 0.000 0.248 236 I C 2.089 178.257 176.117 0.085 0.000 1.117 236 I CA 1.798 63.169 61.300 0.119 0.000 1.404 236 I CB -0.286 37.770 38.000 0.094 0.000 1.071 236 I HN 0.227 nan 8.210 nan 0.000 0.419 237 N N 0.895 119.615 118.700 0.033 0.000 2.244 237 N HA -0.294 4.446 4.740 -0.000 0.000 0.183 237 N C 1.807 177.320 175.510 0.006 0.000 1.016 237 N CA 1.462 54.502 53.050 -0.017 0.000 0.866 237 N CB -0.491 37.952 38.487 -0.073 0.000 0.980 237 N HN 0.340 nan 8.380 nan 0.000 0.430 238 K N 0.212 120.630 120.400 0.031 0.000 2.057 238 K HA -0.095 4.224 4.320 -0.000 0.000 0.206 238 K C 1.923 178.586 176.600 0.104 0.000 1.050 238 K CA 1.012 57.336 56.287 0.061 0.000 0.935 238 K CB -0.244 32.287 32.500 0.052 0.000 0.715 238 K HN 0.258 nan 8.250 nan 0.000 0.439 239 L N 0.950 122.251 121.223 0.131 0.000 2.017 239 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 239 L C 1.980 178.903 176.870 0.088 0.000 1.073 239 L CA 1.437 56.356 54.840 0.132 0.000 0.745 239 L CB -0.371 41.771 42.059 0.138 0.000 0.894 239 L HN 0.036 nan 8.230 nan 0.000 0.432 240 V N -0.247 119.711 119.914 0.074 0.000 2.515 240 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 240 V C 2.576 178.676 176.094 0.011 0.000 1.058 240 V CA 1.904 64.237 62.300 0.056 0.000 1.064 240 V CB -0.659 31.183 31.823 0.033 0.000 0.675 240 V HN 0.476 nan 8.190 nan 0.000 0.461 241 K N -0.342 120.060 120.400 0.002 0.000 2.097 241 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 241 K C 2.451 179.036 176.600 -0.025 0.000 1.049 241 K CA 1.570 57.846 56.287 -0.019 0.000 0.933 241 K CB -0.331 32.160 32.500 -0.015 0.000 0.717 241 K HN 0.313 nan 8.250 nan 0.000 0.442 242 S N 0.258 115.952 115.700 -0.009 0.000 2.423 242 S HA -0.030 4.439 4.470 -0.000 0.000 0.231 242 S C 1.709 176.303 174.600 -0.010 0.000 1.014 242 S CA 0.815 59.000 58.200 -0.026 0.000 0.965 242 S CB 0.004 63.215 63.200 0.019 0.000 0.785 242 S HN 0.165 nan 8.310 nan 0.000 0.495 243 M N 1.475 121.084 119.600 0.015 0.000 2.460 243 M HA 0.094 4.574 4.480 -0.000 0.000 0.263 243 M C 0.963 177.271 176.300 0.014 0.000 1.071 243 M CA 0.379 55.695 55.300 0.026 0.000 1.096 243 M CB -1.928 30.702 32.600 0.050 0.000 1.408 243 M HN 0.250 nan 8.290 nan 0.000 0.463 244 N N 0.000 118.697 118.700 -0.006 0.000 1.763 244 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 244 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 244 N CB 0.000 38.474 38.487 -0.023 0.000 1.341 244 N HN 0.000 nan 8.380 nan 0.000 0.667