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 1ese_1_A DATA FIRST_RESID 4 DATA SEQUENCE DPVPTVFFGD SYTANFGIAP VTNQDSERGW cFQAKENYPA VATRSLADKG DATA SEQUENCE ITLDVQADVS cGGALIHHFW EKQELPFGAG ELPPQQDALK QDTQLTVGSL DATA SEQUENCE GGNTLGFNRI LKQcSDELRK PSLLPGDPVD GDEPAAKcGE FFGTGDGKQW DATA SEQUENCE LDDQFERVGA ELEELLDRIG YFAPDAKRVL VGYPRLVPED TTKcLTAAPG DATA SEQUENCE QTQLPFADIP QDALPVLDQI QKRLNDAMKK AAADGGADFV DLYAGTGANT DATA SEQUENCE AcDGADRGIG GLLEDSQLEL LGTKIPWYAH PNDKGRDIQA KQVADKIEEI DATA SEQUENCE LN 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.310 176.300 0.016 0.000 2.045 4 D CA 0.000 54.008 54.000 0.014 0.000 0.868 4 D CB 0.000 40.807 40.800 0.012 0.000 0.688 5 P HA 0.171 nan 4.420 nan 0.000 0.269 5 P C -0.431 176.879 177.300 0.016 0.000 1.209 5 P CA -0.397 62.714 63.100 0.018 0.000 0.776 5 P CB 0.659 32.370 31.700 0.018 0.000 0.876 6 V N 4.630 124.554 119.914 0.016 0.000 2.250 6 V HA 0.216 4.338 4.120 0.003 0.000 0.268 6 V C -2.231 173.865 176.094 0.002 0.000 1.043 6 V CA -1.902 60.403 62.300 0.010 0.000 0.814 6 V CB 0.855 32.684 31.823 0.010 0.000 1.072 6 V HN 0.497 nan 8.190 nan 0.000 0.451 7 P HA 0.101 nan 4.420 nan 0.000 0.260 7 P C -0.092 177.193 177.300 -0.025 0.000 1.185 7 P CA 0.867 63.967 63.100 -0.000 0.000 0.763 7 P CB 0.247 31.952 31.700 0.008 0.000 0.776 8 T N 2.639 117.161 114.554 -0.053 0.000 2.876 8 T HA 0.495 4.847 4.350 0.003 0.000 0.289 8 T C -0.498 174.097 174.700 -0.174 0.000 1.014 8 T CA -0.509 61.496 62.100 -0.159 0.000 0.986 8 T CB 1.340 70.017 68.868 -0.318 0.000 1.021 8 T HN -0.070 nan 8.240 nan 0.000 0.458 9 V N 3.105 122.894 119.914 -0.208 0.000 2.540 9 V HA 0.598 4.720 4.120 0.003 0.000 0.302 9 V C -1.142 174.836 176.094 -0.193 0.000 1.035 9 V CA -0.871 61.384 62.300 -0.075 0.000 0.873 9 V CB 1.308 33.185 31.823 0.090 0.000 0.992 9 V HN 0.796 nan 8.190 nan 0.000 0.428 10 F N 5.206 125.228 119.950 0.121 0.000 2.450 10 F HA 0.817 5.346 4.527 0.003 0.000 0.332 10 F C -0.076 175.832 175.800 0.179 0.000 1.093 10 F CA -0.633 57.394 58.000 0.045 0.000 1.003 10 F CB 1.576 40.531 39.000 -0.075 0.000 1.151 10 F HN 0.541 nan 8.300 nan 0.000 0.474 11 F N -0.374 119.759 119.950 0.306 0.000 2.692 11 F HA 1.019 5.548 4.527 0.003 0.000 0.320 11 F C -0.221 175.734 175.800 0.257 0.000 1.123 11 F CA -1.428 56.739 58.000 0.278 0.000 0.961 11 F CB 1.591 40.830 39.000 0.398 0.000 1.383 11 F HN 0.832 nan 8.300 nan 0.000 0.483 12 G N 0.524 109.627 108.800 0.506 0.000 2.361 12 G HA2 0.347 4.309 3.960 0.003 0.000 0.331 12 G HA3 0.347 4.309 3.960 0.003 0.000 0.331 12 G C -2.031 173.063 174.900 0.322 0.000 1.324 12 G CA -0.319 44.991 45.100 0.351 0.000 0.984 12 G HN 1.089 nan 8.290 nan 0.000 0.586 13 D N -1.357 119.244 120.400 0.336 0.000 2.446 13 D HA 0.492 5.134 4.640 0.003 0.000 0.288 13 D C 1.884 178.402 176.300 0.364 0.000 1.195 13 D CA 0.633 54.840 54.000 0.345 0.000 1.095 13 D CB -0.185 40.839 40.800 0.374 0.000 1.153 13 D HN 0.965 nan 8.370 nan 0.000 0.568 14 S N -2.326 113.631 115.700 0.430 0.000 2.603 14 S HA -0.033 4.439 4.470 0.003 0.000 0.220 14 S C 1.040 175.909 174.600 0.447 0.000 0.967 14 S CA -0.078 58.375 58.200 0.422 0.000 0.920 14 S CB -0.716 62.739 63.200 0.425 0.000 0.773 14 S HN 0.419 nan 8.310 nan 0.000 0.529 15 Y N 1.727 122.269 120.300 0.403 0.000 2.466 15 Y HA 0.275 4.826 4.550 0.002 0.000 0.272 15 Y C 2.086 178.225 175.900 0.398 0.000 1.169 15 Y CA 0.224 58.564 58.100 0.400 0.000 1.285 15 Y CB 0.067 38.793 38.460 0.444 0.000 1.078 15 Y HN 0.328 nan 8.280 nan 0.000 0.523 16 T N -2.040 112.750 114.554 0.394 0.000 2.987 16 T HA 0.189 4.541 4.350 0.003 0.000 0.248 16 T C 2.069 176.725 174.700 -0.073 0.000 0.997 16 T CA 0.679 62.839 62.100 0.100 0.000 1.013 16 T CB 0.064 68.953 68.868 0.036 0.000 1.077 16 T HN 0.229 nan 8.240 nan 0.000 0.483 17 A N 1.718 124.597 122.820 0.099 0.000 1.930 17 A HA 0.169 4.491 4.320 0.003 0.000 0.215 17 A C 0.701 178.335 177.584 0.084 0.000 1.176 17 A CA 0.739 52.824 52.037 0.080 0.000 0.632 17 A CB -0.511 18.583 19.000 0.158 0.000 0.819 17 A HN 0.600 nan 8.150 nan 0.000 0.445 18 N N -2.151 116.641 118.700 0.152 0.000 2.729 18 N HA -0.163 4.579 4.740 0.003 0.000 0.259 18 N C -0.461 175.136 175.510 0.144 0.000 1.119 18 N CA 0.437 53.578 53.050 0.153 0.000 0.679 18 N CB -1.627 36.922 38.487 0.104 0.000 0.892 18 N HN 0.508 nan 8.380 nan 0.000 0.558 19 F N 0.967 120.932 119.950 0.024 0.000 2.629 19 F HA 0.305 4.833 4.527 0.002 0.000 0.377 19 F C 1.697 177.465 175.800 -0.054 0.000 1.101 19 F CA 1.986 59.924 58.000 -0.104 0.000 1.301 19 F CB 0.234 38.968 39.000 -0.443 0.000 1.062 19 F HN 0.434 nan 8.300 nan 0.000 0.583 20 G N 5.349 113.561 108.800 -0.980 0.000 2.313 20 G HA2 -0.242 3.720 3.960 0.003 0.000 0.215 20 G HA3 -0.242 3.720 3.960 0.003 0.000 0.215 20 G C 0.151 174.741 174.900 -0.517 0.000 1.023 20 G CA -0.034 44.562 45.100 -0.840 0.000 0.626 20 G HN 0.726 nan 8.290 nan 0.000 0.503 21 I N 2.096 122.576 120.570 -0.149 0.000 2.472 21 I HA 0.598 4.770 4.170 0.003 0.000 0.290 21 I C 0.630 176.657 176.117 -0.150 0.000 1.016 21 I CA -0.041 61.222 61.300 -0.061 0.000 1.348 21 I CB 1.628 39.667 38.000 0.065 0.000 1.417 21 I HN 0.439 nan 8.210 nan 0.000 0.521 22 A N 7.538 130.273 122.820 -0.141 0.000 2.454 22 A HA 0.834 5.155 4.320 0.003 0.000 0.302 22 A C -2.571 174.960 177.584 -0.088 0.000 1.079 22 A CA -1.382 50.574 52.037 -0.136 0.000 0.731 22 A CB 1.226 20.112 19.000 -0.190 0.000 1.299 22 A HN 0.515 nan 8.150 nan 0.000 0.413 23 P HA 0.326 nan 4.420 nan 0.000 0.272 23 P C -0.318 176.942 177.300 -0.065 0.000 1.223 23 P CA -0.053 63.004 63.100 -0.072 0.000 0.784 23 P CB 0.733 32.399 31.700 -0.056 0.000 0.923 24 V N 1.633 121.509 119.914 -0.063 0.000 2.904 24 V HA 0.296 4.418 4.120 0.003 0.000 0.305 24 V C 1.164 177.229 176.094 -0.048 0.000 1.067 24 V CA -0.078 62.194 62.300 -0.047 0.000 1.044 24 V CB 1.424 33.225 31.823 -0.036 0.000 1.050 24 V HN 0.897 nan 8.190 nan 0.000 0.475 25 T N 0.347 114.875 114.554 -0.043 0.000 2.927 25 T HA 0.343 4.695 4.350 0.003 0.000 0.281 25 T C 0.329 175.000 174.700 -0.048 0.000 0.998 25 T CA -0.141 61.936 62.100 -0.039 0.000 1.019 25 T CB 0.454 69.304 68.868 -0.030 0.000 1.061 25 T HN 0.767 nan 8.240 nan 0.000 0.518 26 N N 0.967 119.643 118.700 -0.040 0.000 2.710 26 N HA -0.212 4.530 4.740 0.003 0.000 0.249 26 N C 1.171 176.642 175.510 -0.065 0.000 1.059 26 N CA 0.793 53.818 53.050 -0.042 0.000 0.720 26 N CB -0.695 37.771 38.487 -0.035 0.000 0.983 26 N HN 0.606 nan 8.380 nan 0.000 0.544 27 Q N 0.038 119.796 119.800 -0.070 0.000 2.028 27 Q HA -0.241 4.101 4.340 0.003 0.000 0.213 27 Q C 0.584 176.533 176.000 -0.084 0.000 1.017 27 Q CA 2.126 57.875 55.803 -0.089 0.000 0.875 27 Q CB -0.243 28.456 28.738 -0.065 0.000 0.962 27 Q HN 0.540 nan 8.270 nan 0.000 0.413 28 D N -0.177 120.197 120.400 -0.045 0.000 2.336 28 D HA 0.117 4.759 4.640 0.003 0.000 0.228 28 D C -0.425 175.876 176.300 0.002 0.000 1.120 28 D CA 0.036 54.026 54.000 -0.017 0.000 0.839 28 D CB 0.364 41.155 40.800 -0.014 0.000 0.932 28 D HN 0.021 nan 8.370 nan 0.000 0.509 29 S N -1.267 114.432 115.700 -0.002 0.000 2.740 29 S HA 0.218 4.690 4.470 0.003 0.000 0.300 29 S C 1.047 175.674 174.600 0.045 0.000 1.147 29 S CA -0.850 57.360 58.200 0.016 0.000 0.871 29 S CB 2.190 65.391 63.200 0.001 0.000 1.173 29 S HN 0.002 nan 8.310 nan 0.000 0.510 30 E N 0.693 120.924 120.200 0.053 0.000 2.051 30 E HA -0.110 4.242 4.350 0.003 0.000 0.192 30 E C 1.336 177.980 176.600 0.075 0.000 0.991 30 E CA 0.949 57.398 56.400 0.081 0.000 0.799 30 E CB -0.027 29.698 29.700 0.040 0.000 0.748 30 E HN 0.362 nan 8.360 nan 0.000 0.449 31 R N -0.277 120.235 120.500 0.020 0.000 2.357 31 R HA -0.018 4.323 4.340 0.003 0.000 0.202 31 R C 2.043 178.303 176.300 -0.067 0.000 1.047 31 R CA 0.327 56.422 56.100 -0.009 0.000 1.034 31 R CB -0.114 30.178 30.300 -0.012 0.000 0.875 31 R HN 0.185 nan 8.270 nan 0.000 0.473 32 G N 0.296 109.037 108.800 -0.099 0.000 2.422 32 G HA2 -0.234 3.728 3.960 0.003 0.000 0.218 32 G HA3 -0.234 3.728 3.960 0.003 0.000 0.218 32 G C 0.588 175.148 174.900 -0.566 0.000 1.146 32 G CA 0.124 45.062 45.100 -0.271 0.000 0.769 32 G HN 0.411 nan 8.290 nan 0.000 0.547 33 W N -0.174 120.905 121.300 -0.367 0.000 2.848 33 W HA 0.170 4.831 4.660 0.003 0.000 0.241 33 W C 1.974 178.173 176.519 -0.532 0.000 1.289 33 W CA -0.606 56.389 57.345 -0.583 0.000 1.396 33 W CB -0.311 28.946 29.460 -0.338 0.000 1.138 33 W HN 0.122 nan 8.180 nan 0.000 0.677 34 c N -1.408 117.063 118.600 -0.215 0.000 2.495 34 c HA 0.031 4.602 4.570 0.003 0.000 0.275 34 c C 0.565 174.693 174.090 0.063 0.000 1.392 34 c CA -0.079 56.226 56.329 -0.040 0.000 1.766 34 c CB -1.511 41.001 42.510 0.003 0.000 1.933 34 c HN 0.353 nan 8.230 nan 0.000 0.519 35 F N 0.720 120.695 119.950 0.042 0.000 3.039 35 F HA -0.176 4.353 4.527 0.003 0.000 0.287 35 F C 0.482 176.288 175.800 0.009 0.000 0.956 35 F CA 0.816 58.819 58.000 0.006 0.000 0.971 35 F CB -1.997 37.086 39.000 0.139 0.000 0.943 35 F HN 0.433 nan 8.300 nan 0.000 0.766 36 Q N 1.165 121.026 119.800 0.102 0.000 2.360 36 Q HA 0.689 5.030 4.340 0.003 0.000 0.254 36 Q C 0.333 176.340 176.000 0.012 0.000 0.975 36 Q CA 0.026 55.864 55.803 0.059 0.000 0.912 36 Q CB 1.285 30.038 28.738 0.026 0.000 1.212 36 Q HN 0.448 nan 8.270 nan 0.000 0.452 37 A N 3.958 126.779 122.820 0.002 0.000 2.429 37 A HA 0.037 4.359 4.320 0.003 0.000 0.242 37 A C 0.601 178.158 177.584 -0.045 0.000 1.088 37 A CA -0.049 51.971 52.037 -0.029 0.000 0.784 37 A CB 0.490 19.474 19.000 -0.027 0.000 1.038 37 A HN 0.944 nan 8.150 nan 0.000 0.501 38 K N -0.343 120.029 120.400 -0.047 0.000 2.167 38 K HA 0.005 4.327 4.320 0.003 0.000 0.203 38 K C 0.379 176.944 176.600 -0.059 0.000 1.052 38 K CA 1.194 57.452 56.287 -0.049 0.000 0.956 38 K CB 0.269 32.744 32.500 -0.042 0.000 0.735 38 K HN 0.624 nan 8.250 nan 0.000 0.451 39 E N 1.744 121.912 120.200 -0.053 0.000 2.830 39 E HA 0.039 4.391 4.350 0.003 0.000 0.225 39 E C -0.962 175.605 176.600 -0.056 0.000 1.109 39 E CA -0.276 56.093 56.400 -0.052 0.000 1.392 39 E CB -0.228 29.454 29.700 -0.029 0.000 1.349 39 E HN 0.351 nan 8.360 nan 0.000 0.433 40 N N 0.365 119.005 118.700 -0.101 0.000 2.354 40 N HA -0.110 4.631 4.740 0.003 0.000 0.246 40 N C 1.259 176.669 175.510 -0.167 0.000 1.285 40 N CA -0.324 52.650 53.050 -0.128 0.000 0.925 40 N CB 0.308 38.677 38.487 -0.197 0.000 1.174 40 N HN 0.097 nan 8.380 nan 0.000 0.478 41 Y N -0.687 119.547 120.300 -0.111 0.000 2.114 41 Y HA 0.016 4.568 4.550 0.003 0.000 0.282 41 Y C -1.134 174.622 175.900 -0.240 0.000 1.165 41 Y CA 1.157 59.181 58.100 -0.126 0.000 1.148 41 Y CB -2.365 36.048 38.460 -0.077 0.000 0.972 41 Y HN 0.364 nan 8.280 nan 0.000 0.504 42 P HA -0.314 nan 4.420 nan 0.000 0.214 42 P C 1.929 178.857 177.300 -0.620 0.000 1.172 42 P CA 3.187 65.581 63.100 -1.177 0.000 0.925 42 P CB -0.412 30.218 31.700 -1.784 0.000 0.793 43 A N -0.996 121.588 122.820 -0.395 0.000 1.903 43 A HA -0.239 4.082 4.320 0.003 0.000 0.219 43 A C 2.353 179.875 177.584 -0.103 0.000 1.191 43 A CA 2.566 54.491 52.037 -0.187 0.000 0.638 43 A CB -1.833 17.086 19.000 -0.135 0.000 0.823 43 A HN 0.077 nan 8.150 nan 0.000 0.451 44 V N -0.564 119.301 119.914 -0.082 0.000 2.379 44 V HA -0.145 3.977 4.120 0.003 0.000 0.245 44 V C 3.030 179.124 176.094 -0.000 0.000 1.044 44 V CA 1.749 64.035 62.300 -0.024 0.000 1.036 44 V CB -1.249 30.571 31.823 -0.005 0.000 0.664 44 V HN 0.638 nan 8.190 nan 0.000 0.453 45 A N 0.190 123.018 122.820 0.012 0.000 1.902 45 A HA -0.229 4.092 4.320 0.003 0.000 0.217 45 A C 2.404 180.028 177.584 0.066 0.000 1.181 45 A CA 2.553 54.626 52.037 0.061 0.000 0.623 45 A CB -1.063 18.012 19.000 0.126 0.000 0.818 45 A HN 0.506 nan 8.150 nan 0.000 0.443 46 T N -0.361 114.228 114.554 0.058 0.000 2.635 46 T HA -0.209 4.142 4.350 0.003 0.000 0.267 46 T C 2.059 176.790 174.700 0.052 0.000 1.040 46 T CA 1.681 63.831 62.100 0.083 0.000 1.156 46 T CB -0.274 68.643 68.868 0.083 0.000 0.863 46 T HN 0.503 nan 8.240 nan 0.000 0.430 47 R N 0.833 121.350 120.500 0.027 0.000 2.103 47 R HA -0.112 4.230 4.340 0.003 0.000 0.234 47 R C 2.975 179.288 176.300 0.022 0.000 1.132 47 R CA 1.945 58.056 56.100 0.018 0.000 0.925 47 R CB -0.571 29.733 30.300 0.007 0.000 0.842 47 R HN 0.317 nan 8.270 nan 0.000 0.430 48 S N 1.016 116.730 115.700 0.023 0.000 2.387 48 S HA -0.155 4.316 4.470 0.003 0.000 0.230 48 S C 1.958 176.575 174.600 0.028 0.000 1.035 48 S CA 1.186 59.400 58.200 0.023 0.000 1.014 48 S CB -0.247 62.967 63.200 0.023 0.000 0.836 48 S HN 0.228 nan 8.310 nan 0.000 0.466 49 L N 0.917 122.165 121.223 0.040 0.000 2.156 49 L HA -0.020 4.321 4.340 0.003 0.000 0.208 49 L C 2.769 179.660 176.870 0.036 0.000 1.095 49 L CA 0.852 55.718 54.840 0.043 0.000 0.770 49 L CB -0.673 41.422 42.059 0.060 0.000 0.914 49 L HN 0.328 nan 8.230 nan 0.000 0.439 50 A N 1.213 124.055 122.820 0.036 0.000 1.883 50 A HA -0.293 4.029 4.320 0.003 0.000 0.217 50 A C 1.843 179.440 177.584 0.022 0.000 1.186 50 A CA 2.262 54.316 52.037 0.029 0.000 0.624 50 A CB -0.795 18.222 19.000 0.027 0.000 0.822 50 A HN 0.617 nan 8.150 nan 0.000 0.444 51 D N -0.831 119.581 120.400 0.019 0.000 2.363 51 D HA -0.067 4.575 4.640 0.003 0.000 0.220 51 D C 1.268 177.577 176.300 0.014 0.000 0.994 51 D CA 0.893 54.902 54.000 0.015 0.000 0.890 51 D CB -0.213 40.594 40.800 0.012 0.000 0.906 51 D HN 0.449 nan 8.370 nan 0.000 0.530 52 K N -0.176 120.234 120.400 0.017 0.000 2.437 52 K HA 0.232 4.554 4.320 0.003 0.000 0.198 52 K C 1.042 177.652 176.600 0.016 0.000 1.024 52 K CA 0.364 56.660 56.287 0.015 0.000 1.148 52 K CB 0.322 32.832 32.500 0.017 0.000 0.860 52 K HN 0.279 nan 8.250 nan 0.000 0.515 53 G N 2.240 111.050 108.800 0.017 0.000 2.198 53 G HA2 -0.258 3.704 3.960 0.003 0.000 0.260 53 G HA3 -0.258 3.704 3.960 0.003 0.000 0.260 53 G C 0.075 174.987 174.900 0.020 0.000 1.025 53 G CA -0.092 45.018 45.100 0.017 0.000 0.769 53 G HN 0.311 nan 8.290 nan 0.000 0.507 54 I N 1.527 122.112 120.570 0.025 0.000 2.312 54 I HA 0.264 4.436 4.170 0.003 0.000 0.291 54 I C 0.153 176.291 176.117 0.034 0.000 1.031 54 I CA -0.055 61.262 61.300 0.029 0.000 1.293 54 I CB 1.319 39.339 38.000 0.033 0.000 1.403 54 I HN 0.019 nan 8.210 nan 0.000 0.484 55 T N 7.596 122.169 114.554 0.031 0.000 2.821 55 T HA 0.451 4.803 4.350 0.003 0.000 0.307 55 T C 0.002 174.724 174.700 0.037 0.000 1.034 55 T CA -0.477 61.644 62.100 0.035 0.000 0.953 55 T CB 0.767 69.651 68.868 0.027 0.000 0.968 55 T HN 0.289 nan 8.240 nan 0.000 0.462 56 L N 3.342 124.596 121.223 0.051 0.000 2.305 56 L HA 0.415 4.757 4.340 0.003 0.000 0.281 56 L C 0.238 177.141 176.870 0.055 0.000 1.085 56 L CA -0.671 54.203 54.840 0.056 0.000 0.813 56 L CB 0.859 42.975 42.059 0.095 0.000 1.157 56 L HN 0.601 nan 8.230 nan 0.000 0.436 57 D N 3.369 123.792 120.400 0.039 0.000 2.473 57 D HA 0.221 4.863 4.640 0.003 0.000 0.226 57 D C -0.511 175.816 176.300 0.045 0.000 1.089 57 D CA -0.432 53.592 54.000 0.040 0.000 0.883 57 D CB 1.130 41.947 40.800 0.028 0.000 1.029 57 D HN 0.061 nan 8.370 nan 0.000 0.517 58 V N 4.896 124.856 119.914 0.078 0.000 2.485 58 V HA 0.006 4.128 4.120 0.003 0.000 0.287 58 V C 1.426 177.565 176.094 0.075 0.000 1.022 58 V CA 0.387 62.751 62.300 0.106 0.000 1.067 58 V CB 0.868 32.819 31.823 0.214 0.000 0.967 58 V HN 0.583 nan 8.190 nan 0.000 0.479 59 Q N 3.655 123.489 119.800 0.056 0.000 2.226 59 Q HA 0.414 4.755 4.340 0.003 0.000 0.199 59 Q C 0.624 176.659 176.000 0.059 0.000 0.945 59 Q CA 1.013 56.843 55.803 0.045 0.000 0.861 59 Q CB 0.605 29.361 28.738 0.030 0.000 0.953 59 Q HN 0.871 nan 8.270 nan 0.000 0.490 60 A N 0.626 123.496 122.820 0.083 0.000 2.606 60 A HA 0.477 4.799 4.320 0.003 0.000 0.293 60 A C -1.919 175.767 177.584 0.170 0.000 1.082 60 A CA -0.625 51.471 52.037 0.099 0.000 0.685 60 A CB 1.852 20.894 19.000 0.070 0.000 1.284 60 A HN 0.010 nan 8.150 nan 0.000 0.408 61 D N 1.337 121.829 120.400 0.153 0.000 2.358 61 D HA 0.357 4.999 4.640 0.003 0.000 0.253 61 D C -0.092 176.285 176.300 0.128 0.000 1.288 61 D CA 0.061 54.177 54.000 0.193 0.000 0.950 61 D CB 1.422 42.307 40.800 0.142 0.000 1.197 61 D HN 0.861 nan 8.370 nan 0.000 0.550 62 V N 1.442 121.455 119.914 0.165 0.000 3.121 62 V HA 0.347 4.469 4.120 0.003 0.000 0.344 62 V C 0.447 176.631 176.094 0.151 0.000 1.390 62 V CA -0.334 62.040 62.300 0.123 0.000 1.177 62 V CB -0.691 31.187 31.823 0.092 0.000 1.163 62 V HN 0.384 nan 8.190 nan 0.000 0.484 63 S N -0.126 115.669 115.700 0.157 0.000 2.579 63 S HA 0.518 4.990 4.470 0.003 0.000 0.275 63 S C -0.108 174.568 174.600 0.125 0.000 1.345 63 S CA -0.147 58.150 58.200 0.162 0.000 1.031 63 S CB 1.302 64.574 63.200 0.120 0.000 0.892 63 S HN 0.803 nan 8.310 nan 0.000 0.529 64 c N 1.824 120.514 118.600 0.150 0.000 3.006 64 c HA 0.673 5.245 4.570 0.003 0.000 0.359 64 c C 0.521 174.715 174.090 0.172 0.000 1.103 64 c CA -0.223 56.183 56.329 0.128 0.000 1.286 64 c CB 0.482 43.034 42.510 0.070 0.000 1.694 64 c HN 1.232 nan 8.230 nan 0.000 0.511 65 G N 2.322 111.245 108.800 0.205 0.000 2.483 65 G HA2 0.475 4.437 3.960 0.003 0.000 0.248 65 G HA3 0.475 4.437 3.960 0.003 0.000 0.248 65 G C 1.183 176.180 174.900 0.161 0.000 1.248 65 G CA 0.463 45.704 45.100 0.236 0.000 0.838 65 G HN 2.411 nan 8.290 nan 0.000 0.566 66 G N 0.114 109.010 108.800 0.160 0.000 2.225 66 G HA2 0.102 4.064 3.960 0.003 0.000 0.254 66 G HA3 0.102 4.064 3.960 0.003 0.000 0.254 66 G C 0.845 175.842 174.900 0.161 0.000 0.988 66 G CA 0.608 45.781 45.100 0.122 0.000 0.625 66 G HN 2.067 nan 8.290 nan 0.000 0.527 67 A N 1.713 124.645 122.820 0.188 0.000 2.561 67 A HA 0.515 4.836 4.320 0.003 0.000 0.251 67 A C 1.075 178.822 177.584 0.272 0.000 1.062 67 A CA 0.496 52.713 52.037 0.301 0.000 0.761 67 A CB -0.019 19.117 19.000 0.226 0.000 0.986 67 A HN 0.853 nan 8.150 nan 0.000 0.510 68 L N 3.077 124.443 121.223 0.238 0.000 2.567 68 L HA 0.299 4.640 4.340 0.003 0.000 0.238 68 L C 1.639 178.388 176.870 -0.201 0.000 1.168 68 L CA -0.650 54.076 54.840 -0.190 0.000 0.817 68 L CB 0.034 41.728 42.059 -0.609 0.000 1.409 68 L HN 0.704 nan 8.230 nan 0.000 0.502 69 I N -0.058 120.362 120.570 -0.250 0.000 2.226 69 I HA -0.289 3.883 4.170 0.003 0.000 0.245 69 I C 2.486 178.282 176.117 -0.536 0.000 1.100 69 I CA 1.384 62.571 61.300 -0.188 0.000 1.374 69 I CB -0.515 37.452 38.000 -0.055 0.000 1.057 69 I HN 0.719 nan 8.210 nan 0.000 0.413 70 H N -0.179 118.441 119.070 -0.751 0.000 2.545 70 H HA -0.100 4.458 4.556 0.003 0.000 0.282 70 H C 1.373 176.016 175.328 -1.141 0.000 1.020 70 H CA 0.836 56.014 56.048 -1.450 0.000 1.243 70 H CB -0.647 28.646 29.762 -0.781 0.000 1.377 70 H HN 0.523 nan 8.280 nan 0.000 0.581 71 H N -0.611 118.282 119.070 -0.294 0.000 2.559 71 H HA -0.029 4.529 4.556 0.003 0.000 0.273 71 H C 1.357 176.578 175.328 -0.179 0.000 1.000 71 H CA 0.464 56.426 56.048 -0.143 0.000 1.195 71 H CB 0.050 29.780 29.762 -0.052 0.000 1.368 71 H HN 0.324 nan 8.280 nan 0.000 0.592 72 F N 0.025 119.807 119.950 -0.281 0.000 2.325 72 F HA -0.133 4.396 4.527 0.003 0.000 0.299 72 F C 1.084 176.900 175.800 0.027 0.000 1.090 72 F CA 0.923 58.846 58.000 -0.128 0.000 1.392 72 F CB 0.219 39.156 39.000 -0.106 0.000 1.053 72 F HN 0.252 nan 8.300 nan 0.000 0.521 73 W N -0.481 120.893 121.300 0.124 0.000 2.534 73 W HA 0.443 5.104 4.660 0.003 0.000 0.339 73 W C -0.330 176.214 176.519 0.041 0.000 0.961 73 W CA -0.525 56.850 57.345 0.049 0.000 1.545 73 W CB -0.735 28.805 29.460 0.132 0.000 1.104 73 W HN -0.271 nan 8.180 nan 0.000 0.538 74 E N 1.398 121.540 120.200 -0.097 0.000 2.263 74 E HA 0.333 4.685 4.350 0.003 0.000 0.264 74 E C -1.006 175.634 176.600 0.067 0.000 0.923 74 E CA -1.393 55.007 56.400 -0.001 0.000 0.802 74 E CB 2.020 31.659 29.700 -0.101 0.000 1.228 74 E HN -0.248 nan 8.360 nan 0.000 0.417 75 K N 1.635 122.068 120.400 0.055 0.000 2.368 75 K HA 0.001 4.323 4.320 0.003 0.000 0.282 75 K C -0.497 176.118 176.600 0.024 0.000 1.035 75 K CA 0.186 56.484 56.287 0.019 0.000 0.973 75 K CB 0.611 33.113 32.500 0.003 0.000 0.957 75 K HN 0.299 nan 8.250 nan 0.000 0.474 76 Q N 2.837 122.567 119.800 -0.117 0.000 2.274 76 Q HA 0.077 4.418 4.340 0.003 0.000 0.256 76 Q C -1.050 174.834 176.000 -0.193 0.000 0.927 76 Q CA -0.304 55.288 55.803 -0.353 0.000 0.939 76 Q CB 0.974 29.404 28.738 -0.514 0.000 1.201 76 Q HN 0.502 nan 8.270 nan 0.000 0.426 77 E N 4.003 124.106 120.200 -0.161 0.000 2.046 77 E HA 0.157 4.509 4.350 0.003 0.000 0.279 77 E C -0.876 175.635 176.600 -0.149 0.000 0.989 77 E CA -0.637 55.698 56.400 -0.109 0.000 0.798 77 E CB 0.541 30.206 29.700 -0.057 0.000 1.086 77 E HN 0.505 nan 8.360 nan 0.000 0.399 78 L N 5.754 126.883 121.223 -0.157 0.000 2.464 78 L HA 0.272 4.614 4.340 0.003 0.000 0.264 78 L C -1.962 174.716 176.870 -0.321 0.000 1.199 78 L CA -2.110 52.611 54.840 -0.198 0.000 0.818 78 L CB -0.365 41.606 42.059 -0.145 0.000 1.102 78 L HN 0.508 nan 8.230 nan 0.000 0.473 79 P HA 0.208 nan 4.420 nan 0.000 0.274 79 P C -0.287 176.449 177.300 -0.940 0.000 1.231 79 P CA -0.231 62.325 63.100 -0.907 0.000 0.790 79 P CB 0.302 31.147 31.700 -1.425 0.000 0.951 80 F N 0.025 119.740 119.950 -0.392 0.000 2.973 80 F HA -0.188 4.341 4.527 0.003 0.000 0.299 80 F C 1.333 176.977 175.800 -0.259 0.000 0.737 80 F CA 1.530 59.327 58.000 -0.338 0.000 1.151 80 F CB -2.751 35.973 39.000 -0.460 0.000 1.440 80 F HN 0.703 nan 8.300 nan 0.000 0.367 81 G N -1.711 107.019 108.800 -0.117 0.000 2.163 81 G HA2 0.107 4.069 3.960 0.003 0.000 0.213 81 G HA3 0.107 4.069 3.960 0.003 0.000 0.213 81 G C 1.131 175.978 174.900 -0.088 0.000 0.991 81 G CA 0.767 45.824 45.100 -0.072 0.000 0.653 81 G HN 1.388 nan 8.290 nan 0.000 0.518 82 A N -0.406 122.310 122.820 -0.173 0.000 1.873 82 A HA 0.482 4.804 4.320 0.003 0.000 0.218 82 A C 2.159 179.705 177.584 -0.064 0.000 1.193 82 A CA 2.830 54.782 52.037 -0.142 0.000 0.629 82 A CB -0.308 18.520 19.000 -0.286 0.000 0.826 82 A HN 2.608 nan 8.150 nan 0.000 0.447 83 G N -2.375 106.375 108.800 -0.083 0.000 2.356 83 G HA2 0.394 4.356 3.960 0.003 0.000 0.300 83 G HA3 0.394 4.356 3.960 0.003 0.000 0.300 83 G C -1.663 173.198 174.900 -0.066 0.000 1.331 83 G CA -0.523 44.545 45.100 -0.054 0.000 0.905 83 G HN 0.190 nan 8.290 nan 0.000 0.587 84 E N 0.049 120.218 120.200 -0.051 0.000 2.191 84 E HA 0.537 4.889 4.350 0.003 0.000 0.278 84 E C -0.324 176.244 176.600 -0.053 0.000 0.972 84 E CA -0.499 55.868 56.400 -0.055 0.000 0.804 84 E CB 2.229 31.906 29.700 -0.038 0.000 1.110 84 E HN 0.405 nan 8.360 nan 0.000 0.394 85 L N 4.272 125.452 121.223 -0.072 0.000 2.334 85 L HA 0.399 4.741 4.340 0.003 0.000 0.275 85 L C -1.997 174.835 176.870 -0.063 0.000 1.036 85 L CA -2.131 52.670 54.840 -0.065 0.000 0.807 85 L CB 1.234 43.248 42.059 -0.074 0.000 1.231 85 L HN 0.225 nan 8.230 nan 0.000 0.438 86 P HA 0.138 nan 4.420 nan 0.000 0.270 86 P C -2.644 174.605 177.300 -0.084 0.000 1.223 86 P CA -1.366 61.698 63.100 -0.061 0.000 0.785 86 P CB -0.389 31.274 31.700 -0.061 0.000 0.923 87 P HA 0.037 nan 4.420 nan 0.000 0.265 87 P C 1.065 178.207 177.300 -0.263 0.000 1.193 87 P CA 0.376 63.388 63.100 -0.147 0.000 0.765 87 P CB 0.110 31.739 31.700 -0.118 0.000 0.823 88 Q N 2.263 121.858 119.800 -0.341 0.000 2.234 88 Q HA -0.251 4.090 4.340 0.003 0.000 0.206 88 Q C 1.918 177.453 176.000 -0.775 0.000 0.980 88 Q CA 1.330 56.871 55.803 -0.438 0.000 0.869 88 Q CB -0.238 28.350 28.738 -0.250 0.000 0.912 88 Q HN 0.653 nan 8.270 nan 0.000 0.436 89 Q N 0.626 119.718 119.800 -1.179 0.000 2.291 89 Q HA -0.182 4.159 4.340 0.003 0.000 0.206 89 Q C 0.590 176.219 176.000 -0.618 0.000 0.976 89 Q CA 1.384 56.581 55.803 -1.010 0.000 0.875 89 Q CB -0.038 28.230 28.738 -0.784 0.000 0.927 89 Q HN 0.219 nan 8.270 nan 0.000 0.450 90 D N 1.397 121.520 120.400 -0.462 0.000 2.310 90 D HA -0.034 4.608 4.640 0.003 0.000 0.212 90 D C 1.598 177.782 176.300 -0.193 0.000 0.965 90 D CA 1.192 55.009 54.000 -0.305 0.000 0.879 90 D CB -0.027 40.654 40.800 -0.198 0.000 0.921 90 D HN 0.491 nan 8.370 nan 0.000 0.510 91 A N 0.005 122.724 122.820 -0.167 0.000 2.168 91 A HA 0.046 4.368 4.320 0.003 0.000 0.215 91 A C 1.081 178.650 177.584 -0.026 0.000 1.152 91 A CA 0.163 52.160 52.037 -0.066 0.000 0.716 91 A CB -0.216 18.774 19.000 -0.018 0.000 0.794 91 A HN 0.161 nan 8.150 nan 0.000 0.465 92 L N 0.227 121.422 121.223 -0.046 0.000 2.371 92 L HA 0.311 4.653 4.340 0.003 0.000 0.272 92 L C -0.022 176.863 176.870 0.024 0.000 1.124 92 L CA -0.084 54.770 54.840 0.023 0.000 0.816 92 L CB 1.026 43.124 42.059 0.065 0.000 1.129 92 L HN 0.184 nan 8.230 nan 0.000 0.448 93 K N 1.262 121.694 120.400 0.052 0.000 2.385 93 K HA 0.285 4.607 4.320 0.003 0.000 0.248 93 K C 0.265 176.902 176.600 0.062 0.000 0.955 93 K CA -0.737 55.580 56.287 0.049 0.000 0.816 93 K CB 2.189 34.708 32.500 0.032 0.000 1.250 93 K HN 0.455 nan 8.250 nan 0.000 0.434 94 Q N 0.818 120.649 119.800 0.052 0.000 2.226 94 Q HA -0.197 4.145 4.340 0.003 0.000 0.204 94 Q C 0.918 176.932 176.000 0.024 0.000 0.975 94 Q CA 1.641 57.464 55.803 0.034 0.000 0.866 94 Q CB -0.078 28.667 28.738 0.012 0.000 0.915 94 Q HN 0.610 nan 8.270 nan 0.000 0.440 95 D N 0.299 120.713 120.400 0.024 0.000 2.349 95 D HA -0.046 4.596 4.640 0.003 0.000 0.224 95 D C -0.025 176.289 176.300 0.022 0.000 1.029 95 D CA 0.194 54.205 54.000 0.019 0.000 0.879 95 D CB -0.163 40.647 40.800 0.016 0.000 0.906 95 D HN -0.140 nan 8.370 nan 0.000 0.528 96 T N 1.177 115.750 114.554 0.031 0.000 2.867 96 T HA 0.042 4.394 4.350 0.003 0.000 0.297 96 T C 0.899 175.616 174.700 0.029 0.000 0.989 96 T CA 0.182 62.301 62.100 0.031 0.000 1.159 96 T CB 1.350 70.248 68.868 0.050 0.000 0.928 96 T HN 0.154 nan 8.240 nan 0.000 0.538 97 Q N 1.258 121.068 119.800 0.017 0.000 2.317 97 Q HA 0.331 4.672 4.340 0.003 0.000 0.220 97 Q C -0.342 175.664 176.000 0.010 0.000 0.873 97 Q CA -0.037 55.775 55.803 0.015 0.000 0.936 97 Q CB 0.536 29.280 28.738 0.009 0.000 1.105 97 Q HN 0.393 nan 8.270 nan 0.000 0.520 98 L N 0.657 121.876 121.223 -0.007 0.000 2.505 98 L HA 0.390 4.731 4.340 0.003 0.000 0.266 98 L C -1.309 175.530 176.870 -0.051 0.000 0.954 98 L CA -0.194 54.629 54.840 -0.028 0.000 0.852 98 L CB 2.269 44.295 42.059 -0.055 0.000 1.282 98 L HN -0.021 nan 8.230 nan 0.000 0.403 99 T N 2.183 116.750 114.554 0.021 0.000 2.841 99 T HA 0.848 5.200 4.350 0.003 0.000 0.285 99 T C -1.004 173.754 174.700 0.097 0.000 0.991 99 T CA -0.635 61.531 62.100 0.111 0.000 0.966 99 T CB 1.410 70.462 68.868 0.308 0.000 0.962 99 T HN 0.402 nan 8.240 nan 0.000 0.438 100 V N 2.459 122.328 119.914 -0.075 0.000 2.577 100 V HA 0.969 5.090 4.120 0.003 0.000 0.303 100 V C 0.547 176.372 176.094 -0.448 0.000 1.042 100 V CA -0.219 61.999 62.300 -0.137 0.000 0.872 100 V CB 1.310 33.148 31.823 0.026 0.000 0.998 100 V HN 1.464 nan 8.190 nan 0.000 0.423 101 G N 2.593 110.962 108.800 -0.718 0.000 2.441 101 G HA2 0.645 4.606 3.960 0.003 0.000 0.294 101 G HA3 0.645 4.606 3.960 0.003 0.000 0.294 101 G C -1.157 173.504 174.900 -0.397 0.000 1.393 101 G CA -0.048 44.557 45.100 -0.825 0.000 0.796 101 G HN 1.014 nan 8.290 nan 0.000 0.494 102 S N -0.707 114.930 115.700 -0.106 0.000 2.532 102 S HA 0.859 5.330 4.470 0.003 0.000 0.299 102 S C -0.866 173.851 174.600 0.195 0.000 1.105 102 S CA -0.723 57.458 58.200 -0.030 0.000 1.018 102 S CB 1.816 64.902 63.200 -0.190 0.000 1.021 102 S HN 0.744 nan 8.310 nan 0.000 0.483 103 L N 1.960 123.334 121.223 0.251 0.000 2.472 103 L HA 0.745 5.087 4.340 0.003 0.000 0.260 103 L C 0.728 177.770 176.870 0.286 0.000 0.963 103 L CA -0.174 54.857 54.840 0.317 0.000 0.829 103 L CB 2.216 44.480 42.059 0.341 0.000 1.348 103 L HN 1.067 nan 8.230 nan 0.000 0.408 104 G N 1.274 110.221 108.800 0.245 0.000 3.288 104 G HA2 -0.186 3.776 3.960 0.003 0.000 0.195 104 G HA3 -0.186 3.776 3.960 0.003 0.000 0.195 104 G C 0.832 175.771 174.900 0.066 0.000 1.093 104 G CA 0.261 45.465 45.100 0.175 0.000 0.852 104 G HN 0.851 nan 8.290 nan 0.000 0.453 105 G N 1.470 110.272 108.800 0.003 0.000 2.491 105 G HA2 -0.229 3.732 3.960 0.003 0.000 0.218 105 G HA3 -0.229 3.732 3.960 0.003 0.000 0.218 105 G C 1.498 176.337 174.900 -0.101 0.000 1.180 105 G CA 1.877 46.793 45.100 -0.307 0.000 0.774 105 G HN 0.491 nan 8.290 nan 0.000 0.562 106 N N 0.340 119.025 118.700 -0.024 0.000 2.223 106 N HA -0.078 4.664 4.740 0.003 0.000 0.185 106 N C 2.269 177.746 175.510 -0.055 0.000 1.016 106 N CA 1.567 54.616 53.050 -0.002 0.000 0.863 106 N CB -0.644 37.864 38.487 0.036 0.000 0.983 106 N HN 0.263 nan 8.380 nan 0.000 0.429 107 T N 1.532 116.032 114.554 -0.090 0.000 2.904 107 T HA -0.024 4.327 4.350 0.003 0.000 0.267 107 T C 1.999 176.601 174.700 -0.163 0.000 1.059 107 T CA 0.356 62.371 62.100 -0.142 0.000 1.137 107 T CB -0.130 68.650 68.868 -0.147 0.000 0.879 107 T HN 0.170 nan 8.240 nan 0.000 0.467 108 L N 1.118 122.230 121.223 -0.184 0.000 2.093 108 L HA 0.283 4.624 4.340 0.003 0.000 0.208 108 L C 1.348 178.102 176.870 -0.194 0.000 1.085 108 L CA 1.844 56.487 54.840 -0.328 0.000 0.755 108 L CB -0.621 41.153 42.059 -0.475 0.000 0.904 108 L HN 0.391 nan 8.230 nan 0.000 0.435 109 G N -1.372 107.402 108.800 -0.044 0.000 2.356 109 G HA2 -0.316 3.645 3.960 0.003 0.000 0.233 109 G HA3 -0.316 3.645 3.960 0.003 0.000 0.233 109 G C 0.419 175.373 174.900 0.090 0.000 1.105 109 G CA 0.174 45.322 45.100 0.080 0.000 0.861 109 G HN 0.394 nan 8.290 nan 0.000 0.493 110 F N 1.663 121.560 119.950 -0.088 0.000 2.202 110 F HA -0.165 4.363 4.527 0.002 0.000 0.301 110 F C 2.494 178.269 175.800 -0.042 0.000 1.082 110 F CA 2.293 60.231 58.000 -0.104 0.000 1.313 110 F CB 0.087 38.967 39.000 -0.200 0.000 1.024 110 F HN 0.506 nan 8.300 nan 0.000 0.495 111 N N 0.980 119.721 118.700 0.069 0.000 2.058 111 N HA -0.239 4.503 4.740 0.003 0.000 0.191 111 N C 1.735 177.225 175.510 -0.033 0.000 1.037 111 N CA 1.740 54.806 53.050 0.028 0.000 0.848 111 N CB -1.089 37.413 38.487 0.026 0.000 1.021 111 N HN 0.326 nan 8.380 nan 0.000 0.422 112 R N 0.250 120.742 120.500 -0.013 0.000 2.193 112 R HA 0.111 4.452 4.340 0.003 0.000 0.229 112 R C 2.211 178.473 176.300 -0.064 0.000 1.110 112 R CA 0.790 56.876 56.100 -0.024 0.000 0.988 112 R CB -0.272 30.054 30.300 0.042 0.000 0.871 112 R HN 0.366 nan 8.270 nan 0.000 0.458 113 I N 0.329 120.821 120.570 -0.131 0.000 2.480 113 I HA -0.186 3.986 4.170 0.003 0.000 0.251 113 I C 2.050 178.063 176.117 -0.174 0.000 1.124 113 I CA 0.834 62.015 61.300 -0.197 0.000 1.444 113 I CB -0.119 37.498 38.000 -0.640 0.000 1.098 113 I HN 0.079 nan 8.210 nan 0.000 0.428 114 L N 0.733 121.831 121.223 -0.209 0.000 1.988 114 L HA -0.171 4.171 4.340 0.003 0.000 0.207 114 L C 2.513 179.366 176.870 -0.028 0.000 1.071 114 L CA 1.482 56.273 54.840 -0.081 0.000 0.744 114 L CB -0.725 41.348 42.059 0.023 0.000 0.893 114 L HN 0.101 nan 8.230 nan 0.000 0.433 115 K N -0.170 120.210 120.400 -0.034 0.000 2.228 115 K HA -0.289 4.033 4.320 0.003 0.000 0.205 115 K C 2.121 178.673 176.600 -0.080 0.000 1.045 115 K CA 1.593 57.855 56.287 -0.041 0.000 0.931 115 K CB -0.180 32.290 32.500 -0.051 0.000 0.727 115 K HN 0.222 nan 8.250 nan 0.000 0.458 116 Q N 0.512 120.252 119.800 -0.099 0.000 2.049 116 Q HA -0.082 4.260 4.340 0.003 0.000 0.198 116 Q C 1.594 177.498 176.000 -0.159 0.000 0.971 116 Q CA 1.523 57.206 55.803 -0.200 0.000 0.833 116 Q CB 0.039 28.589 28.738 -0.314 0.000 0.896 116 Q HN 0.334 nan 8.270 nan 0.000 0.434 117 c N 0.304 118.870 118.600 -0.056 0.000 2.573 117 c HA 0.382 4.954 4.570 0.003 0.000 0.273 117 c C 0.801 174.882 174.090 -0.016 0.000 1.346 117 c CA 0.033 56.342 56.329 -0.035 0.000 1.702 117 c CB -1.228 41.286 42.510 0.007 0.000 1.751 117 c HN 0.354 nan 8.230 nan 0.000 0.583 118 S N 0.267 115.957 115.700 -0.017 0.000 2.736 118 S HA 0.230 4.702 4.470 0.003 0.000 0.285 118 S C 0.311 174.912 174.600 0.002 0.000 1.163 118 S CA -0.491 57.719 58.200 0.015 0.000 1.025 118 S CB 0.603 63.840 63.200 0.061 0.000 1.030 118 S HN 0.334 nan 8.310 nan 0.000 0.486 119 D N 3.325 123.724 120.400 -0.002 0.000 2.144 119 D HA -0.136 4.506 4.640 0.003 0.000 0.199 119 D C 1.425 177.734 176.300 0.016 0.000 0.984 119 D CA 1.101 55.096 54.000 -0.007 0.000 0.834 119 D CB 0.134 40.929 40.800 -0.008 0.000 0.955 119 D HN 0.730 nan 8.370 nan 0.000 0.465 120 E N 0.519 120.740 120.200 0.035 0.000 2.070 120 E HA -0.183 4.168 4.350 0.003 0.000 0.197 120 E C 1.974 178.616 176.600 0.071 0.000 1.004 120 E CA 0.719 57.153 56.400 0.056 0.000 0.805 120 E CB -0.128 29.616 29.700 0.075 0.000 0.744 120 E HN 0.050 nan 8.360 nan 0.000 0.451 121 L N 0.657 121.923 121.223 0.072 0.000 2.156 121 L HA -0.028 4.313 4.340 0.003 0.000 0.208 121 L C 1.940 178.830 176.870 0.034 0.000 1.095 121 L CA 1.497 56.380 54.840 0.073 0.000 0.770 121 L CB -0.469 41.633 42.059 0.072 0.000 0.914 121 L HN 0.097 nan 8.230 nan 0.000 0.439 122 R N -0.100 120.407 120.500 0.012 0.000 2.377 122 R HA -0.085 4.256 4.340 0.003 0.000 0.207 122 R C 0.220 176.525 176.300 0.008 0.000 1.075 122 R CA 0.404 56.500 56.100 -0.006 0.000 1.035 122 R CB -0.311 29.973 30.300 -0.028 0.000 0.857 122 R HN 0.372 nan 8.270 nan 0.000 0.475 123 K N 0.836 121.253 120.400 0.029 0.000 2.095 123 K HA 0.276 4.598 4.320 0.003 0.000 0.252 123 K C -2.512 174.123 176.600 0.058 0.000 0.977 123 K CA -2.201 54.109 56.287 0.039 0.000 0.900 123 K CB 0.377 32.904 32.500 0.046 0.000 1.060 123 K HN -0.281 nan 8.250 nan 0.000 0.449 124 P HA -0.099 nan 4.420 nan 0.000 0.256 124 P C -1.129 176.242 177.300 0.119 0.000 1.173 124 P CA 0.532 63.683 63.100 0.085 0.000 0.768 124 P CB 0.287 32.030 31.700 0.071 0.000 0.758 125 S N 2.028 117.812 115.700 0.139 0.000 2.596 125 S HA 0.411 4.883 4.470 0.003 0.000 0.270 125 S C 0.001 174.694 174.600 0.155 0.000 1.155 125 S CA -0.938 57.378 58.200 0.193 0.000 0.827 125 S CB 0.938 64.246 63.200 0.179 0.000 1.130 125 S HN 0.155 nan 8.310 nan 0.000 0.467 126 L N 0.942 122.293 121.223 0.212 0.000 2.672 126 L HA 0.366 4.707 4.340 0.003 0.000 0.236 126 L C -0.271 176.528 176.870 -0.117 0.000 1.186 126 L CA 0.165 55.135 54.840 0.216 0.000 0.977 126 L CB -0.101 42.226 42.059 0.447 0.000 1.203 126 L HN 0.476 nan 8.230 nan 0.000 0.448 127 L N 2.706 123.700 121.223 -0.381 0.000 2.298 127 L HA 0.476 4.817 4.340 0.003 0.000 0.284 127 L C -2.105 174.647 176.870 -0.196 0.000 1.013 127 L CA -1.555 52.984 54.840 -0.501 0.000 0.824 127 L CB 2.077 43.601 42.059 -0.892 0.000 1.221 127 L HN -0.082 nan 8.230 nan 0.000 0.418 128 P HA 0.323 nan 4.420 nan 0.000 0.272 128 P C -0.099 177.182 177.300 -0.032 0.000 1.223 128 P CA 0.412 63.482 63.100 -0.051 0.000 0.784 128 P CB 1.241 32.927 31.700 -0.023 0.000 0.923 129 G N 1.412 110.205 108.800 -0.012 0.000 2.555 129 G HA2 -0.012 3.950 3.960 0.003 0.000 0.686 129 G HA3 -0.012 3.950 3.960 0.003 0.000 0.686 129 G C -1.771 173.124 174.900 -0.008 0.000 1.275 129 G CA -0.761 44.341 45.100 0.002 0.000 0.871 129 G HN 0.527 nan 8.290 nan 0.000 0.603 130 D N 0.689 121.084 120.400 -0.007 0.000 2.374 130 D HA 0.727 5.369 4.640 0.003 0.000 0.239 130 D C -2.058 174.208 176.300 -0.057 0.000 0.991 130 D CA -1.006 52.978 54.000 -0.027 0.000 0.960 130 D CB 1.698 42.487 40.800 -0.019 0.000 1.284 130 D HN 0.297 nan 8.370 nan 0.000 0.512 131 P HA -0.024 nan 4.420 nan 0.000 0.272 131 P C 0.901 178.072 177.300 -0.215 0.000 1.254 131 P CA -0.401 62.604 63.100 -0.159 0.000 0.795 131 P CB 0.634 32.221 31.700 -0.188 0.000 1.022 132 V N -1.371 118.336 119.914 -0.345 0.000 2.278 132 V HA 0.031 4.153 4.120 0.003 0.000 0.238 132 V C 0.563 176.454 176.094 -0.338 0.000 1.039 132 V CA 1.716 63.744 62.300 -0.453 0.000 1.017 132 V CB -0.912 30.351 31.823 -0.935 0.000 0.657 132 V HN 0.355 nan 8.190 nan 0.000 0.462 133 D N 0.349 120.475 120.400 -0.457 0.000 2.428 133 D HA 0.361 5.002 4.640 0.003 0.000 0.221 133 D C 1.227 177.338 176.300 -0.315 0.000 1.123 133 D CA 0.470 54.287 54.000 -0.306 0.000 0.869 133 D CB 0.843 41.503 40.800 -0.234 0.000 1.032 133 D HN 0.400 nan 8.370 nan 0.000 0.506 134 G N 3.372 112.055 108.800 -0.194 0.000 2.462 134 G HA2 -0.264 3.698 3.960 0.003 0.000 0.220 134 G HA3 -0.264 3.698 3.960 0.003 0.000 0.220 134 G C 1.088 175.899 174.900 -0.147 0.000 1.121 134 G CA 0.494 45.500 45.100 -0.157 0.000 0.758 134 G HN 0.485 nan 8.290 nan 0.000 0.559 135 D N 0.320 120.641 120.400 -0.133 0.000 2.162 135 D HA 0.008 4.650 4.640 0.003 0.000 0.205 135 D C 1.046 177.263 176.300 -0.140 0.000 0.964 135 D CA 0.241 54.177 54.000 -0.106 0.000 0.847 135 D CB -0.039 40.721 40.800 -0.067 0.000 0.988 135 D HN 0.222 nan 8.370 nan 0.000 0.480 136 E N 1.973 122.053 120.200 -0.201 0.000 2.437 136 E HA 0.035 4.386 4.350 0.003 0.000 0.263 136 E C -2.097 174.349 176.600 -0.257 0.000 1.030 136 E CA -0.763 55.494 56.400 -0.239 0.000 0.934 136 E CB 0.673 30.148 29.700 -0.375 0.000 0.943 136 E HN 0.170 nan 8.360 nan 0.000 0.444 137 P HA 0.140 nan 4.420 nan 0.000 0.290 137 P C 0.070 177.269 177.300 -0.168 0.000 1.275 137 P CA -0.111 62.896 63.100 -0.155 0.000 0.841 137 P CB 1.473 33.115 31.700 -0.096 0.000 1.042 138 A N 4.560 127.296 122.820 -0.139 0.000 1.887 138 A HA -0.328 3.994 4.320 0.003 0.000 0.225 138 A C 2.247 179.776 177.584 -0.091 0.000 1.464 138 A CA 3.432 55.402 52.037 -0.111 0.000 0.717 138 A CB -2.000 16.964 19.000 -0.061 0.000 0.848 138 A HN 0.613 nan 8.150 nan 0.000 0.477 139 A N -1.634 121.150 122.820 -0.059 0.000 2.076 139 A HA -0.137 4.185 4.320 0.003 0.000 0.220 139 A C 2.039 179.599 177.584 -0.040 0.000 1.160 139 A CA 1.818 53.833 52.037 -0.037 0.000 0.653 139 A CB -0.421 18.566 19.000 -0.022 0.000 0.801 139 A HN 0.571 nan 8.150 nan 0.000 0.455 140 K N -0.444 119.916 120.400 -0.066 0.000 2.365 140 K HA -0.109 4.213 4.320 0.003 0.000 0.199 140 K C 1.998 178.562 176.600 -0.059 0.000 1.045 140 K CA 0.878 57.132 56.287 -0.055 0.000 0.962 140 K CB -0.630 31.830 32.500 -0.066 0.000 0.759 140 K HN 0.747 nan 8.250 nan 0.000 0.469 141 c N 0.248 118.782 118.600 -0.111 0.000 2.385 141 c HA -0.162 4.410 4.570 0.003 0.000 0.275 141 c C 2.450 176.556 174.090 0.027 0.000 1.199 141 c CA 1.651 57.906 56.329 -0.123 0.000 1.782 141 c CB -1.289 41.177 42.510 -0.074 0.000 2.068 141 c HN 0.543 nan 8.230 nan 0.000 0.471 142 G N -0.420 108.418 108.800 0.063 0.000 2.744 142 G HA2 0.060 4.021 3.960 0.003 0.000 0.211 142 G HA3 0.060 4.021 3.960 0.003 0.000 0.211 142 G C 1.500 176.474 174.900 0.122 0.000 1.143 142 G CA 0.742 45.915 45.100 0.121 0.000 0.788 142 G HN 0.842 nan 8.290 nan 0.000 0.534 143 E N -0.397 119.854 120.200 0.084 0.000 2.127 143 E HA 0.077 4.428 4.350 0.003 0.000 0.191 143 E C 1.894 178.535 176.600 0.069 0.000 0.964 143 E CA 0.055 56.495 56.400 0.066 0.000 0.832 143 E CB -0.185 29.540 29.700 0.042 0.000 0.790 143 E HN 0.366 nan 8.360 nan 0.000 0.465 144 F N 0.954 120.815 119.950 -0.148 0.000 2.171 144 F HA -0.135 4.394 4.527 0.002 0.000 0.300 144 F C 1.609 177.286 175.800 -0.205 0.000 1.090 144 F CA 1.220 59.067 58.000 -0.255 0.000 1.293 144 F CB 0.013 38.743 39.000 -0.451 0.000 1.013 144 F HN -0.123 nan 8.300 nan 0.000 0.486 145 F N 0.361 120.435 119.950 0.207 0.000 2.335 145 F HA 0.198 4.726 4.527 0.002 0.000 0.296 145 F C 2.608 178.434 175.800 0.044 0.000 1.091 145 F CA 1.039 59.110 58.000 0.119 0.000 1.399 145 F CB -1.229 37.875 39.000 0.172 0.000 1.067 145 F HN 0.044 nan 8.300 nan 0.000 0.520 146 G N -2.552 106.376 108.800 0.214 0.000 2.744 146 G HA2 0.027 3.989 3.960 0.003 0.000 0.211 146 G HA3 0.027 3.989 3.960 0.003 0.000 0.211 146 G C 1.468 176.402 174.900 0.056 0.000 1.146 146 G CA 1.050 46.225 45.100 0.125 0.000 0.787 146 G HN 0.309 nan 8.290 nan 0.000 0.534 147 T N -1.086 113.478 114.554 0.017 0.000 3.051 147 T HA 0.308 4.660 4.350 0.003 0.000 0.254 147 T C 1.544 176.197 174.700 -0.079 0.000 0.916 147 T CA 0.492 62.581 62.100 -0.018 0.000 0.894 147 T CB 0.229 69.098 68.868 0.001 0.000 1.251 147 T HN 0.315 nan 8.240 nan 0.000 0.517 148 G N 0.625 109.326 108.800 -0.166 0.000 2.468 148 G HA2 0.084 4.046 3.960 0.003 0.000 0.264 148 G HA3 0.084 4.046 3.960 0.003 0.000 0.264 148 G C 0.449 175.111 174.900 -0.398 0.000 1.460 148 G CA 0.080 44.990 45.100 -0.315 0.000 1.060 148 G HN 0.219 nan 8.290 nan 0.000 0.543 149 D N -0.266 119.772 120.400 -0.602 0.000 2.234 149 D HA -0.062 4.580 4.640 0.003 0.000 0.205 149 D C 2.498 178.481 176.300 -0.528 0.000 0.962 149 D CA 1.070 54.820 54.000 -0.416 0.000 0.855 149 D CB -0.226 40.436 40.800 -0.230 0.000 0.951 149 D HN 0.396 nan 8.370 nan 0.000 0.500 150 G N 1.544 109.527 108.800 -1.363 0.000 2.442 150 G HA2 -0.292 3.670 3.960 0.003 0.000 0.219 150 G HA3 -0.292 3.670 3.960 0.003 0.000 0.219 150 G C 1.578 176.565 174.900 0.145 0.000 1.141 150 G CA 0.577 45.304 45.100 -0.622 0.000 0.763 150 G HN 0.223 nan 8.290 nan 0.000 0.554 151 K N -0.320 120.073 120.400 -0.013 0.000 2.097 151 K HA -0.147 4.175 4.320 0.003 0.000 0.206 151 K C 2.501 179.175 176.600 0.123 0.000 1.049 151 K CA 1.609 57.960 56.287 0.107 0.000 0.933 151 K CB -0.072 32.451 32.500 0.039 0.000 0.717 151 K HN 0.290 nan 8.250 nan 0.000 0.442 152 Q N -0.645 119.209 119.800 0.091 0.000 2.245 152 Q HA -0.095 4.247 4.340 0.003 0.000 0.201 152 Q C 1.420 177.503 176.000 0.139 0.000 0.955 152 Q CA 1.222 57.082 55.803 0.095 0.000 0.870 152 Q CB -0.250 28.523 28.738 0.059 0.000 0.945 152 Q HN 0.471 nan 8.270 nan 0.000 0.461 153 W N -0.164 121.152 121.300 0.027 0.000 2.363 153 W HA -0.128 4.533 4.660 0.002 0.000 0.296 153 W C 1.137 177.705 176.519 0.081 0.000 1.212 153 W CA 1.254 58.637 57.345 0.062 0.000 1.260 153 W CB -0.123 29.398 29.460 0.101 0.000 1.131 153 W HN 0.147 nan 8.180 nan 0.000 0.530 154 L N 0.492 121.884 121.223 0.281 0.000 2.027 154 L HA -0.235 4.106 4.340 0.003 0.000 0.206 154 L C 2.257 179.164 176.870 0.062 0.000 1.074 154 L CA 1.833 56.730 54.840 0.096 0.000 0.745 154 L CB -0.866 41.371 42.059 0.297 0.000 0.898 154 L HN -0.041 nan 8.230 nan 0.000 0.433 155 D N -0.367 120.101 120.400 0.115 0.000 2.178 155 D HA -0.180 4.461 4.640 0.003 0.000 0.201 155 D C 1.619 177.927 176.300 0.013 0.000 0.980 155 D CA 1.024 55.084 54.000 0.100 0.000 0.842 155 D CB -0.322 40.510 40.800 0.052 0.000 0.948 155 D HN 0.303 nan 8.370 nan 0.000 0.472 156 D N 0.807 121.156 120.400 -0.084 0.000 2.092 156 D HA -0.125 4.516 4.640 0.003 0.000 0.193 156 D C 2.186 178.367 176.300 -0.197 0.000 0.994 156 D CA 0.917 54.834 54.000 -0.138 0.000 0.828 156 D CB -0.180 40.516 40.800 -0.172 0.000 0.963 156 D HN 0.092 nan 8.370 nan 0.000 0.450 157 Q N -0.618 118.944 119.800 -0.397 0.000 2.170 157 Q HA -0.110 4.232 4.340 0.003 0.000 0.203 157 Q C 2.153 177.973 176.000 -0.300 0.000 0.976 157 Q CA 0.606 56.130 55.803 -0.465 0.000 0.858 157 Q CB -0.377 27.845 28.738 -0.861 0.000 0.907 157 Q HN 0.336 nan 8.270 nan 0.000 0.433 158 F N 1.091 120.922 119.950 -0.198 0.000 2.186 158 F HA -0.096 4.433 4.527 0.003 0.000 0.299 158 F C 2.266 178.012 175.800 -0.090 0.000 1.090 158 F CA 0.963 58.889 58.000 -0.124 0.000 1.307 158 F CB -0.014 38.919 39.000 -0.112 0.000 1.019 158 F HN 0.138 nan 8.300 nan 0.000 0.489 159 E N -0.206 120.050 120.200 0.092 0.000 2.170 159 E HA -0.121 4.230 4.350 0.003 0.000 0.191 159 E C 2.341 178.948 176.600 0.012 0.000 0.981 159 E CA 0.338 56.761 56.400 0.038 0.000 0.830 159 E CB 0.027 29.733 29.700 0.010 0.000 0.775 159 E HN 0.316 nan 8.360 nan 0.000 0.470 160 R N 0.184 120.668 120.500 -0.028 0.000 2.148 160 R HA -0.036 4.305 4.340 0.003 0.000 0.223 160 R C 1.802 178.108 176.300 0.010 0.000 1.088 160 R CA 0.952 57.043 56.100 -0.014 0.000 0.985 160 R CB -0.290 29.986 30.300 -0.039 0.000 0.880 160 R HN 0.026 nan 8.270 nan 0.000 0.451 161 V N 1.612 121.523 119.914 -0.004 0.000 2.323 161 V HA -0.103 4.019 4.120 0.003 0.000 0.244 161 V C 2.630 178.761 176.094 0.061 0.000 1.041 161 V CA 2.084 64.399 62.300 0.024 0.000 1.025 161 V CB -0.828 30.997 31.823 0.003 0.000 0.656 161 V HN 0.645 nan 8.190 nan 0.000 0.451 162 G N -0.325 108.513 108.800 0.063 0.000 2.459 162 G HA2 -0.259 3.703 3.960 0.003 0.000 0.217 162 G HA3 -0.259 3.703 3.960 0.003 0.000 0.217 162 G C 1.772 176.695 174.900 0.039 0.000 1.183 162 G CA 1.287 46.413 45.100 0.044 0.000 0.776 162 G HN 0.603 nan 8.290 nan 0.000 0.552 163 A N 0.932 123.775 122.820 0.039 0.000 1.835 163 A HA -0.063 4.259 4.320 0.003 0.000 0.215 163 A C 2.165 179.793 177.584 0.074 0.000 1.199 163 A CA 1.970 54.029 52.037 0.037 0.000 0.615 163 A CB -0.645 18.372 19.000 0.028 0.000 0.838 163 A HN 0.426 nan 8.150 nan 0.000 0.444 164 E N -0.237 120.042 120.200 0.133 0.000 2.171 164 E HA -0.190 4.162 4.350 0.003 0.000 0.197 164 E C 1.992 178.729 176.600 0.229 0.000 0.997 164 E CA 1.138 57.694 56.400 0.262 0.000 0.810 164 E CB -0.355 29.502 29.700 0.263 0.000 0.738 164 E HN 0.628 nan 8.360 nan 0.000 0.467 165 L N 0.683 121.984 121.223 0.131 0.000 2.056 165 L HA -0.196 4.146 4.340 0.003 0.000 0.207 165 L C 2.731 179.638 176.870 0.063 0.000 1.078 165 L CA 1.317 56.215 54.840 0.097 0.000 0.749 165 L CB -0.428 41.674 42.059 0.072 0.000 0.901 165 L HN 0.186 nan 8.230 nan 0.000 0.433 166 E N 0.703 120.929 120.200 0.043 0.000 2.051 166 E HA -0.317 4.035 4.350 0.003 0.000 0.192 166 E C 2.057 178.649 176.600 -0.013 0.000 0.991 166 E CA 1.745 58.150 56.400 0.008 0.000 0.799 166 E CB -0.052 29.645 29.700 -0.004 0.000 0.748 166 E HN 0.483 nan 8.360 nan 0.000 0.449 167 E N 0.188 120.375 120.200 -0.021 0.000 2.077 167 E HA -0.216 4.136 4.350 0.003 0.000 0.193 167 E C 2.311 178.861 176.600 -0.083 0.000 0.989 167 E CA 1.146 57.466 56.400 -0.134 0.000 0.800 167 E CB -0.190 29.313 29.700 -0.328 0.000 0.746 167 E HN 0.361 nan 8.360 nan 0.000 0.452 168 L N 0.774 122.051 121.223 0.090 0.000 1.994 168 L HA -0.165 4.177 4.340 0.003 0.000 0.208 168 L C 2.185 178.998 176.870 -0.094 0.000 1.071 168 L CA 1.676 56.559 54.840 0.071 0.000 0.745 168 L CB -0.431 41.636 42.059 0.013 0.000 0.892 168 L HN 0.221 nan 8.230 nan 0.000 0.431 169 L N -0.288 120.909 121.223 -0.043 0.000 2.191 169 L HA -0.182 4.160 4.340 0.003 0.000 0.212 169 L C 2.007 178.876 176.870 -0.003 0.000 1.103 169 L CA 1.270 56.095 54.840 -0.024 0.000 0.769 169 L CB -0.781 41.282 42.059 0.006 0.000 0.908 169 L HN 0.439 nan 8.230 nan 0.000 0.438 170 D N -0.411 119.981 120.400 -0.012 0.000 2.240 170 D HA -0.056 4.586 4.640 0.003 0.000 0.206 170 D C 2.174 178.499 176.300 0.041 0.000 0.963 170 D CA 0.531 54.529 54.000 -0.004 0.000 0.863 170 D CB 0.016 40.788 40.800 -0.046 0.000 0.973 170 D HN 0.373 nan 8.370 nan 0.000 0.501 171 R N 0.661 121.211 120.500 0.083 0.000 2.148 171 R HA 0.036 4.377 4.340 0.003 0.000 0.227 171 R C 2.428 179.013 176.300 0.475 0.000 1.103 171 R CA 0.467 56.733 56.100 0.278 0.000 0.983 171 R CB -0.177 30.435 30.300 0.521 0.000 0.874 171 R HN 0.228 nan 8.270 nan 0.000 0.451 172 I N 0.875 121.625 120.570 0.300 0.000 2.142 172 I HA -0.171 4.001 4.170 0.003 0.000 0.240 172 I C 2.612 178.860 176.117 0.217 0.000 1.078 172 I CA 1.600 63.057 61.300 0.261 0.000 1.343 172 I CB -0.827 37.211 38.000 0.063 0.000 1.046 172 I HN 0.279 nan 8.210 nan 0.000 0.405 173 G N -0.354 108.528 108.800 0.138 0.000 2.485 173 G HA2 -0.325 3.637 3.960 0.003 0.000 0.221 173 G HA3 -0.325 3.637 3.960 0.003 0.000 0.221 173 G C 1.591 176.543 174.900 0.086 0.000 1.115 173 G CA 0.826 45.981 45.100 0.092 0.000 0.751 173 G HN 0.386 nan 8.290 nan 0.000 0.567 174 Y N 0.046 120.316 120.300 -0.051 0.000 2.201 174 Y HA 0.186 4.738 4.550 0.003 0.000 0.292 174 Y C 2.275 178.054 175.900 -0.201 0.000 1.119 174 Y CA 1.038 59.025 58.100 -0.190 0.000 1.127 174 Y CB -0.046 38.180 38.460 -0.390 0.000 1.019 174 Y HN 0.129 nan 8.280 nan 0.000 0.514 175 F N 0.095 120.115 119.950 0.116 0.000 2.234 175 F HA 0.220 4.749 4.527 0.003 0.000 0.296 175 F C 1.340 177.137 175.800 -0.004 0.000 1.089 175 F CA 0.827 58.855 58.000 0.047 0.000 1.343 175 F CB -0.411 38.700 39.000 0.186 0.000 1.040 175 F HN 0.053 nan 8.300 nan 0.000 0.498 176 A N -0.339 122.591 122.820 0.183 0.000 3.082 176 A HA 0.499 4.820 4.320 0.003 0.000 0.328 176 A C -2.063 175.562 177.584 0.068 0.000 1.089 176 A CA -0.981 51.125 52.037 0.114 0.000 0.802 176 A CB -0.003 19.084 19.000 0.146 0.000 1.138 176 A HN -0.027 nan 8.150 nan 0.000 0.474 177 P HA -0.075 nan 4.420 nan 0.000 0.222 177 P C 0.358 177.664 177.300 0.010 0.000 1.147 177 P CA 1.186 64.283 63.100 -0.005 0.000 0.790 177 P CB 0.380 32.050 31.700 -0.049 0.000 0.780 178 D N -1.417 118.993 120.400 0.017 0.000 2.369 178 D HA 0.144 4.786 4.640 0.003 0.000 0.211 178 D C 0.716 177.033 176.300 0.028 0.000 1.077 178 D CA 0.046 54.057 54.000 0.018 0.000 0.842 178 D CB 0.055 40.862 40.800 0.013 0.000 0.947 178 D HN 0.043 nan 8.370 nan 0.000 0.509 179 A N 1.597 124.442 122.820 0.042 0.000 2.488 179 A HA 0.142 4.464 4.320 0.003 0.000 0.249 179 A C 0.550 178.163 177.584 0.049 0.000 1.083 179 A CA -0.135 51.932 52.037 0.050 0.000 0.768 179 A CB 0.457 19.503 19.000 0.076 0.000 1.017 179 A HN -0.192 nan 8.150 nan 0.000 0.496 180 K N 2.812 123.236 120.400 0.041 0.000 2.339 180 K HA 0.203 4.524 4.320 0.003 0.000 0.286 180 K C -0.279 176.358 176.600 0.061 0.000 1.050 180 K CA 0.170 56.483 56.287 0.043 0.000 0.956 180 K CB 0.838 33.358 32.500 0.033 0.000 0.990 180 K HN 0.662 nan 8.250 nan 0.000 0.475 181 R N 1.344 121.888 120.500 0.074 0.000 2.265 181 R HA 0.371 4.713 4.340 0.003 0.000 0.319 181 R C -0.426 175.937 176.300 0.105 0.000 1.006 181 R CA -0.698 55.466 56.100 0.107 0.000 0.880 181 R CB 1.033 31.395 30.300 0.104 0.000 1.077 181 R HN 0.198 nan 8.270 nan 0.000 0.454 182 V N 4.696 124.678 119.914 0.114 0.000 2.407 182 V HA 0.259 4.380 4.120 0.003 0.000 0.291 182 V C -0.695 175.454 176.094 0.092 0.000 1.018 182 V CA -0.917 61.433 62.300 0.085 0.000 0.842 182 V CB 1.461 33.310 31.823 0.043 0.000 0.996 182 V HN 0.505 nan 8.190 nan 0.000 0.426 183 L N 6.690 127.984 121.223 0.120 0.000 2.257 183 L HA 0.582 4.924 4.340 0.003 0.000 0.290 183 L C -0.161 176.695 176.870 -0.023 0.000 1.044 183 L CA 0.217 55.142 54.840 0.143 0.000 0.810 183 L CB 1.481 43.712 42.059 0.286 0.000 1.193 183 L HN 0.513 nan 8.230 nan 0.000 0.425 184 V N 4.902 124.740 119.914 -0.127 0.000 2.439 184 V HA 0.630 4.752 4.120 0.003 0.000 0.282 184 V C 0.978 176.815 176.094 -0.428 0.000 1.039 184 V CA -0.501 61.608 62.300 -0.318 0.000 0.913 184 V CB 0.919 32.591 31.823 -0.252 0.000 0.983 184 V HN 0.876 nan 8.190 nan 0.000 0.460 185 G N 2.516 110.951 108.800 -0.607 0.000 2.572 185 G HA2 0.396 4.357 3.960 0.003 0.000 0.261 185 G HA3 0.396 4.357 3.960 0.003 0.000 0.261 185 G C -1.054 173.548 174.900 -0.497 0.000 1.197 185 G CA -0.249 44.579 45.100 -0.453 0.000 0.870 185 G HN 0.531 nan 8.290 nan 0.000 0.548 186 Y N 1.033 121.283 120.300 -0.083 0.000 2.308 186 Y HA 0.361 4.913 4.550 0.002 0.000 0.329 186 Y C -1.413 174.463 175.900 -0.040 0.000 1.111 186 Y CA -2.151 55.850 58.100 -0.165 0.000 1.179 186 Y CB 1.382 39.613 38.460 -0.383 0.000 1.201 186 Y HN 0.322 nan 8.280 nan 0.000 0.483 187 P HA 0.176 nan 4.420 nan 0.000 0.278 187 P C -0.740 176.602 177.300 0.070 0.000 1.258 187 P CA -0.812 62.330 63.100 0.070 0.000 0.811 187 P CB 1.015 32.740 31.700 0.041 0.000 1.063 188 R N 1.209 121.664 120.500 -0.074 0.000 2.449 188 R HA 0.080 4.421 4.340 0.003 0.000 0.296 188 R C 0.924 177.220 176.300 -0.006 0.000 1.047 188 R CA -0.314 55.687 56.100 -0.165 0.000 1.018 188 R CB -0.065 29.911 30.300 -0.539 0.000 0.962 188 R HN 0.310 nan 8.270 nan 0.000 0.428 189 L N 4.748 126.028 121.223 0.095 0.000 2.034 189 L HA 0.077 4.419 4.340 0.003 0.000 0.203 189 L C 0.220 177.289 176.870 0.332 0.000 1.074 189 L CA 1.357 56.348 54.840 0.251 0.000 0.748 189 L CB 0.072 42.322 42.059 0.318 0.000 0.905 189 L HN 0.396 nan 8.230 nan 0.000 0.439 190 V N 1.467 121.529 119.914 0.248 0.000 2.435 190 V HA 0.386 4.508 4.120 0.003 0.000 0.290 190 V C -2.217 173.930 176.094 0.088 0.000 1.030 190 V CA -1.648 60.775 62.300 0.206 0.000 0.881 190 V CB 1.333 33.223 31.823 0.111 0.000 0.983 190 V HN 0.090 nan 8.190 nan 0.000 0.445 191 P HA 0.154 nan 4.420 nan 0.000 0.276 191 P C 0.575 177.899 177.300 0.039 0.000 1.261 191 P CA -0.276 62.838 63.100 0.024 0.000 0.800 191 P CB 1.172 32.887 31.700 0.025 0.000 1.066 192 E N 0.057 120.272 120.200 0.024 0.000 2.204 192 E HA -0.200 4.152 4.350 0.003 0.000 0.195 192 E C -0.173 176.450 176.600 0.037 0.000 0.990 192 E CA 0.959 57.381 56.400 0.037 0.000 0.821 192 E CB -0.018 29.701 29.700 0.031 0.000 0.750 192 E HN 0.286 nan 8.360 nan 0.000 0.477 193 D N 0.423 120.843 120.400 0.033 0.000 2.518 193 D HA 0.082 4.724 4.640 0.003 0.000 0.230 193 D C 0.157 176.484 176.300 0.045 0.000 1.138 193 D CA -0.097 53.923 54.000 0.034 0.000 0.964 193 D CB 0.798 41.613 40.800 0.026 0.000 1.011 193 D HN -0.097 nan 8.370 nan 0.000 0.517 194 T N 0.392 114.977 114.554 0.051 0.000 2.897 194 T HA -0.194 4.157 4.350 0.003 0.000 0.271 194 T C 2.053 176.792 174.700 0.064 0.000 1.084 194 T CA 1.869 64.008 62.100 0.065 0.000 1.123 194 T CB -0.203 68.699 68.868 0.058 0.000 0.865 194 T HN 0.584 nan 8.240 nan 0.000 0.496 195 T N 1.952 116.535 114.554 0.049 0.000 2.685 195 T HA -0.255 4.096 4.350 0.003 0.000 0.268 195 T C 1.702 176.430 174.700 0.048 0.000 1.034 195 T CA 1.317 63.444 62.100 0.044 0.000 1.149 195 T CB -0.575 68.313 68.868 0.033 0.000 0.860 195 T HN 0.500 nan 8.240 nan 0.000 0.449 196 K N 0.425 120.854 120.400 0.047 0.000 2.442 196 K HA 0.010 4.332 4.320 0.003 0.000 0.199 196 K C 2.168 178.803 176.600 0.059 0.000 1.044 196 K CA 1.110 57.424 56.287 0.044 0.000 0.941 196 K CB -0.576 31.947 32.500 0.038 0.000 0.759 196 K HN 0.479 nan 8.250 nan 0.000 0.472 197 c N 0.553 119.205 118.600 0.087 0.000 2.594 197 c HA 0.161 4.733 4.570 0.003 0.000 0.265 197 c C 2.102 176.252 174.090 0.099 0.000 1.351 197 c CA -0.176 56.226 56.329 0.122 0.000 1.744 197 c CB -0.734 41.904 42.510 0.213 0.000 1.890 197 c HN 0.411 nan 8.230 nan 0.000 0.551 198 L N 0.538 121.806 121.223 0.075 0.000 2.376 198 L HA -0.016 4.326 4.340 0.003 0.000 0.219 198 L C 0.941 177.839 176.870 0.046 0.000 1.133 198 L CA 0.940 55.816 54.840 0.060 0.000 0.816 198 L CB -0.318 41.771 42.059 0.051 0.000 0.933 198 L HN 0.308 nan 8.230 nan 0.000 0.449 199 T N -0.226 114.351 114.554 0.038 0.000 2.895 199 T HA 0.618 4.970 4.350 0.003 0.000 0.283 199 T C 0.030 174.743 174.700 0.022 0.000 1.014 199 T CA -0.611 61.505 62.100 0.026 0.000 1.037 199 T CB 1.968 70.848 68.868 0.020 0.000 1.006 199 T HN 0.124 nan 8.240 nan 0.000 0.468 200 A N 1.624 124.453 122.820 0.016 0.000 2.322 200 A HA 0.732 5.053 4.320 0.003 0.000 0.269 200 A C 0.559 178.144 177.584 0.002 0.000 1.094 200 A CA -0.708 51.335 52.037 0.010 0.000 0.807 200 A CB -0.022 18.985 19.000 0.012 0.000 1.047 200 A HN 1.060 nan 8.150 nan 0.000 0.487 201 A N 2.874 125.690 122.820 -0.008 0.000 2.477 201 A HA 0.541 4.862 4.320 0.003 0.000 0.246 201 A C -2.244 175.335 177.584 -0.007 0.000 1.078 201 A CA -1.249 50.780 52.037 -0.014 0.000 0.770 201 A CB -0.735 18.248 19.000 -0.028 0.000 1.011 201 A HN 0.609 nan 8.150 nan 0.000 0.494 202 P HA 0.019 nan 4.420 nan 0.000 0.255 202 P C 1.117 178.416 177.300 -0.001 0.000 1.141 202 P CA 2.275 65.373 63.100 -0.004 0.000 0.767 202 P CB 0.003 31.699 31.700 -0.007 0.000 0.726 203 G N 1.912 110.712 108.800 0.001 0.000 2.234 203 G HA2 -0.181 3.781 3.960 0.003 0.000 0.235 203 G HA3 -0.181 3.781 3.960 0.003 0.000 0.235 203 G C -0.019 174.884 174.900 0.006 0.000 0.997 203 G CA -0.417 44.685 45.100 0.003 0.000 0.623 203 G HN 0.528 nan 8.290 nan 0.000 0.514 204 Q N 0.127 119.931 119.800 0.006 0.000 2.222 204 Q HA 0.613 4.955 4.340 0.003 0.000 0.252 204 Q C 1.054 177.059 176.000 0.008 0.000 0.926 204 Q CA 0.330 56.139 55.803 0.009 0.000 0.899 204 Q CB 1.648 30.391 28.738 0.008 0.000 1.250 204 Q HN 0.391 nan 8.270 nan 0.000 0.441 205 T N -0.494 114.065 114.554 0.009 0.000 3.034 205 T HA 0.057 4.409 4.350 0.003 0.000 0.248 205 T C 0.307 175.016 174.700 0.015 0.000 1.040 205 T CA 0.435 62.541 62.100 0.010 0.000 1.107 205 T CB 0.424 69.296 68.868 0.008 0.000 0.932 205 T HN 0.453 nan 8.240 nan 0.000 0.474 206 Q N 1.039 120.849 119.800 0.017 0.000 2.230 206 Q HA 0.506 4.847 4.340 0.003 0.000 0.253 206 Q C -0.524 175.489 176.000 0.022 0.000 0.919 206 Q CA -0.719 55.098 55.803 0.023 0.000 0.908 206 Q CB 1.220 29.974 28.738 0.027 0.000 1.245 206 Q HN 0.397 nan 8.270 nan 0.000 0.437 207 L N 4.510 125.754 121.223 0.034 0.000 2.482 207 L HA 0.016 4.357 4.340 0.003 0.000 0.273 207 L C -1.489 175.387 176.870 0.011 0.000 1.228 207 L CA -1.096 53.767 54.840 0.038 0.000 0.827 207 L CB 0.127 42.225 42.059 0.066 0.000 1.099 207 L HN 0.665 nan 8.230 nan 0.000 0.494 208 P HA -0.176 nan 4.420 nan 0.000 0.215 208 P C 0.353 177.445 177.300 -0.347 0.000 1.157 208 P CA 1.638 64.609 63.100 -0.215 0.000 0.874 208 P CB 0.124 31.694 31.700 -0.217 0.000 0.790 209 F N -1.568 118.428 119.950 0.078 0.000 2.963 209 F HA 0.568 5.097 4.527 0.002 0.000 0.321 209 F C 1.548 177.396 175.800 0.079 0.000 1.234 209 F CA -0.435 57.619 58.000 0.090 0.000 1.296 209 F CB -0.991 38.064 39.000 0.091 0.000 0.981 209 F HN -0.037 nan 8.300 nan 0.000 0.507 210 A N 1.032 123.961 122.820 0.182 0.000 5.273 210 A HA -0.420 3.902 4.320 0.003 0.000 0.350 210 A C 1.532 179.188 177.584 0.120 0.000 1.652 210 A CA 2.451 54.566 52.037 0.131 0.000 0.709 210 A CB -1.463 17.618 19.000 0.134 0.000 1.486 210 A HN 0.499 nan 8.150 nan 0.000 0.411 211 D N 0.454 120.916 120.400 0.104 0.000 2.325 211 D HA 0.344 4.986 4.640 0.003 0.000 0.234 211 D C 0.395 176.739 176.300 0.073 0.000 1.122 211 D CA 0.201 54.246 54.000 0.077 0.000 0.850 211 D CB -0.728 40.105 40.800 0.054 0.000 0.921 211 D HN 0.575 nan 8.370 nan 0.000 0.513 212 I N 2.160 122.793 120.570 0.104 0.000 2.436 212 I HA 0.105 4.277 4.170 0.003 0.000 0.289 212 I C -1.908 174.243 176.117 0.057 0.000 1.083 212 I CA -1.947 59.397 61.300 0.074 0.000 1.372 212 I CB 0.422 38.467 38.000 0.075 0.000 1.408 212 I HN -0.320 nan 8.210 nan 0.000 0.516 213 P HA -0.128 nan 4.420 nan 0.000 0.260 213 P C 0.295 177.614 177.300 0.032 0.000 1.172 213 P CA 0.180 63.298 63.100 0.030 0.000 0.760 213 P CB 0.515 32.227 31.700 0.019 0.000 0.773 214 Q N 3.980 123.804 119.800 0.040 0.000 2.291 214 Q HA -0.221 4.121 4.340 0.003 0.000 0.206 214 Q C 1.159 177.179 176.000 0.034 0.000 0.976 214 Q CA 2.379 58.209 55.803 0.044 0.000 0.875 214 Q CB -0.711 28.056 28.738 0.048 0.000 0.927 214 Q HN 0.615 nan 8.270 nan 0.000 0.450 215 D N -1.524 118.895 120.400 0.031 0.000 2.271 215 D HA 0.029 4.670 4.640 0.003 0.000 0.206 215 D C 1.613 177.935 176.300 0.036 0.000 0.967 215 D CA 0.871 54.890 54.000 0.033 0.000 0.867 215 D CB -0.228 40.591 40.800 0.031 0.000 0.960 215 D HN 0.255 nan 8.370 nan 0.000 0.509 216 A N 0.883 123.721 122.820 0.030 0.000 1.929 216 A HA 0.041 4.362 4.320 0.003 0.000 0.216 216 A C 2.302 179.886 177.584 0.000 0.000 1.176 216 A CA 0.608 52.665 52.037 0.033 0.000 0.628 216 A CB -0.740 18.278 19.000 0.030 0.000 0.816 216 A HN 0.289 nan 8.150 nan 0.000 0.444 217 L N -0.341 120.866 121.223 -0.026 0.000 2.010 217 L HA -0.202 4.140 4.340 0.003 0.000 0.219 217 L C -0.373 176.488 176.870 -0.014 0.000 1.077 217 L CA 2.389 57.192 54.840 -0.061 0.000 0.773 217 L CB -2.171 39.874 42.059 -0.024 0.000 0.892 217 L HN 0.280 nan 8.230 nan 0.000 0.436 218 P HA -0.068 nan 4.420 nan 0.000 0.223 218 P C 1.933 179.266 177.300 0.055 0.000 1.151 218 P CA 0.745 63.871 63.100 0.044 0.000 0.787 218 P CB 0.084 31.811 31.700 0.045 0.000 0.788 219 V N -0.451 119.497 119.914 0.057 0.000 2.379 219 V HA -0.171 3.951 4.120 0.003 0.000 0.245 219 V C 2.448 178.583 176.094 0.069 0.000 1.044 219 V CA 1.294 63.639 62.300 0.076 0.000 1.036 219 V CB -1.111 30.778 31.823 0.110 0.000 0.664 219 V HN 0.075 nan 8.190 nan 0.000 0.453 220 L N 0.130 121.380 121.223 0.045 0.000 2.013 220 L HA -0.264 4.078 4.340 0.003 0.000 0.212 220 L C 2.393 179.365 176.870 0.169 0.000 1.073 220 L CA 2.357 57.237 54.840 0.066 0.000 0.753 220 L CB -0.532 41.506 42.059 -0.035 0.000 0.890 220 L HN 0.444 nan 8.230 nan 0.000 0.432 221 D N -1.051 119.425 120.400 0.128 0.000 2.097 221 D HA -0.230 4.412 4.640 0.003 0.000 0.197 221 D C 2.181 178.573 176.300 0.154 0.000 0.984 221 D CA 0.862 54.968 54.000 0.176 0.000 0.826 221 D CB 0.005 40.898 40.800 0.155 0.000 0.973 221 D HN 0.117 nan 8.370 nan 0.000 0.460 222 Q N 0.676 120.541 119.800 0.109 0.000 2.077 222 Q HA -0.178 4.164 4.340 0.003 0.000 0.206 222 Q C 2.366 178.411 176.000 0.075 0.000 0.989 222 Q CA 1.401 57.245 55.803 0.069 0.000 0.853 222 Q CB -0.590 28.185 28.738 0.061 0.000 0.907 222 Q HN 0.486 nan 8.270 nan 0.000 0.418 223 I N 0.449 121.098 120.570 0.131 0.000 2.361 223 I HA -0.265 3.907 4.170 0.003 0.000 0.251 223 I C 2.699 178.955 176.117 0.231 0.000 1.133 223 I CA 1.297 62.727 61.300 0.218 0.000 1.413 223 I CB -0.335 37.782 38.000 0.195 0.000 1.073 223 I HN 0.326 nan 8.210 nan 0.000 0.424 224 Q N 0.600 120.490 119.800 0.149 0.000 2.163 224 Q HA -0.161 4.180 4.340 0.003 0.000 0.198 224 Q C 2.219 178.101 176.000 -0.196 0.000 0.954 224 Q CA 0.781 56.586 55.803 0.003 0.000 0.851 224 Q CB 0.186 28.951 28.738 0.044 0.000 0.928 224 Q HN 0.168 nan 8.270 nan 0.000 0.459 225 K N 1.066 121.322 120.400 -0.240 0.000 2.009 225 K HA -0.147 4.175 4.320 0.003 0.000 0.210 225 K C 1.975 178.414 176.600 -0.267 0.000 1.049 225 K CA 1.231 57.256 56.287 -0.437 0.000 0.929 225 K CB -0.305 32.069 32.500 -0.209 0.000 0.714 225 K HN 0.111 nan 8.250 nan 0.000 0.440 226 R N 0.427 120.838 120.500 -0.148 0.000 2.115 226 R HA -0.197 4.145 4.340 0.003 0.000 0.239 226 R C 2.341 178.605 176.300 -0.059 0.000 1.133 226 R CA 1.733 57.713 56.100 -0.200 0.000 0.935 226 R CB -0.924 29.193 30.300 -0.306 0.000 0.853 226 R HN 0.207 nan 8.270 nan 0.000 0.433 227 L N 1.814 123.191 121.223 0.257 0.000 2.013 227 L HA -0.226 4.115 4.340 0.003 0.000 0.212 227 L C 2.005 178.941 176.870 0.109 0.000 1.073 227 L CA 1.979 57.017 54.840 0.331 0.000 0.753 227 L CB -0.982 41.181 42.059 0.172 0.000 0.890 227 L HN 0.282 nan 8.230 nan 0.000 0.432 228 N N -0.949 117.744 118.700 -0.013 0.000 2.043 228 N HA -0.222 4.519 4.740 0.003 0.000 0.193 228 N C 1.405 176.834 175.510 -0.135 0.000 1.037 228 N CA 1.719 54.747 53.050 -0.037 0.000 0.851 228 N CB -0.056 38.308 38.487 -0.206 0.000 1.027 228 N HN 0.427 nan 8.380 nan 0.000 0.422 229 D N 0.668 120.970 120.400 -0.164 0.000 2.149 229 D HA -0.106 4.535 4.640 0.003 0.000 0.198 229 D C 1.827 178.015 176.300 -0.187 0.000 0.990 229 D CA 0.999 54.886 54.000 -0.189 0.000 0.839 229 D CB -0.474 40.221 40.800 -0.175 0.000 0.948 229 D HN 0.395 nan 8.370 nan 0.000 0.460 230 A N 0.603 123.354 122.820 -0.115 0.000 1.902 230 A HA -0.169 4.152 4.320 0.003 0.000 0.217 230 A C 2.265 179.786 177.584 -0.106 0.000 1.181 230 A CA 1.390 53.388 52.037 -0.066 0.000 0.623 230 A CB -0.521 18.531 19.000 0.087 0.000 0.818 230 A HN 0.162 nan 8.150 nan 0.000 0.443 231 M N -1.166 118.349 119.600 -0.141 0.000 2.132 231 M HA -0.135 4.347 4.480 0.003 0.000 0.263 231 M C 2.205 178.158 176.300 -0.577 0.000 1.065 231 M CA 1.737 56.912 55.300 -0.208 0.000 1.122 231 M CB -0.321 32.275 32.600 -0.006 0.000 1.365 231 M HN 0.289 nan 8.290 nan 0.000 0.411 232 K N 0.529 120.382 120.400 -0.912 0.000 2.026 232 K HA -0.167 4.155 4.320 0.003 0.000 0.208 232 K C 2.088 178.447 176.600 -0.401 0.000 1.048 232 K CA 1.316 57.036 56.287 -0.945 0.000 0.929 232 K CB -0.157 31.955 32.500 -0.647 0.000 0.713 232 K HN 0.176 nan 8.250 nan 0.000 0.439 233 K N 0.712 120.955 120.400 -0.262 0.000 2.097 233 K HA -0.122 4.199 4.320 0.003 0.000 0.206 233 K C 2.052 178.583 176.600 -0.115 0.000 1.049 233 K CA 1.267 57.463 56.287 -0.152 0.000 0.933 233 K CB -0.111 32.317 32.500 -0.120 0.000 0.717 233 K HN 0.126 nan 8.250 nan 0.000 0.442 234 A N 1.415 124.167 122.820 -0.113 0.000 1.873 234 A HA -0.171 4.151 4.320 0.003 0.000 0.218 234 A C 2.401 179.959 177.584 -0.044 0.000 1.193 234 A CA 2.268 54.270 52.037 -0.059 0.000 0.629 234 A CB -0.974 18.009 19.000 -0.029 0.000 0.826 234 A HN 0.520 nan 8.150 nan 0.000 0.447 235 A N -0.558 122.226 122.820 -0.060 0.000 1.969 235 A HA 0.228 4.549 4.320 0.003 0.000 0.218 235 A C 2.477 180.058 177.584 -0.004 0.000 1.169 235 A CA 1.970 54.009 52.037 0.003 0.000 0.635 235 A CB -0.953 18.081 19.000 0.056 0.000 0.810 235 A HN 1.043 nan 8.150 nan 0.000 0.445 236 A N 0.480 123.274 122.820 -0.043 0.000 1.835 236 A HA -0.189 4.132 4.320 0.003 0.000 0.215 236 A C 1.671 179.243 177.584 -0.020 0.000 1.199 236 A CA 1.840 53.859 52.037 -0.029 0.000 0.615 236 A CB -0.734 18.237 19.000 -0.049 0.000 0.838 236 A HN 0.411 nan 8.150 nan 0.000 0.444 237 D N -0.593 119.790 120.400 -0.029 0.000 2.350 237 D HA 0.000 4.642 4.640 0.003 0.000 0.216 237 D C 1.627 177.920 176.300 -0.012 0.000 0.968 237 D CA 1.171 55.158 54.000 -0.022 0.000 0.894 237 D CB -0.315 40.468 40.800 -0.029 0.000 0.909 237 D HN 0.488 nan 8.370 nan 0.000 0.520 238 G N -1.071 107.727 108.800 -0.004 0.000 2.939 238 G HA2 0.324 4.286 3.960 0.003 0.000 0.216 238 G HA3 0.324 4.286 3.960 0.003 0.000 0.216 238 G C 1.201 176.110 174.900 0.015 0.000 1.125 238 G CA 0.304 45.407 45.100 0.005 0.000 0.766 238 G HN 0.356 nan 8.290 nan 0.000 0.541 239 G N -0.903 107.908 108.800 0.017 0.000 2.141 239 G HA2 0.139 4.100 3.960 0.003 0.000 0.242 239 G HA3 0.139 4.100 3.960 0.003 0.000 0.242 239 G C 0.484 175.407 174.900 0.038 0.000 0.982 239 G CA 0.325 45.439 45.100 0.023 0.000 0.662 239 G HN 1.299 nan 8.290 nan 0.000 0.527 240 A N -0.492 122.357 122.820 0.048 0.000 2.264 240 A HA 0.677 4.998 4.320 0.003 0.000 0.304 240 A C 0.054 177.689 177.584 0.085 0.000 1.100 240 A CA -0.243 51.838 52.037 0.073 0.000 0.839 240 A CB 0.713 19.768 19.000 0.093 0.000 1.121 240 A HN 0.241 nan 8.150 nan 0.000 0.496 241 D N -0.377 120.083 120.400 0.100 0.000 2.181 241 D HA 0.518 5.159 4.640 0.003 0.000 0.248 241 D C -1.594 174.813 176.300 0.179 0.000 1.020 241 D CA 0.317 54.383 54.000 0.110 0.000 0.891 241 D CB 1.717 42.560 40.800 0.071 0.000 1.187 241 D HN 0.361 nan 8.370 nan 0.000 0.443 242 F N 1.724 121.674 119.950 0.001 0.000 2.540 242 F HA 0.341 4.870 4.527 0.002 0.000 0.317 242 F C -1.125 174.663 175.800 -0.021 0.000 1.104 242 F CA -0.716 57.276 58.000 -0.012 0.000 0.913 242 F CB 1.366 40.358 39.000 -0.013 0.000 1.170 242 F HN -0.000 nan 8.300 nan 0.000 0.450 243 V N 4.982 124.528 119.914 -0.614 0.000 2.320 243 V HA 0.139 4.261 4.120 0.003 0.000 0.265 243 V C -0.482 175.039 176.094 -0.954 0.000 1.048 243 V CA -0.505 61.459 62.300 -0.560 0.000 0.865 243 V CB 0.706 32.311 31.823 -0.363 0.000 1.043 243 V HN 0.652 nan 8.190 nan 0.000 0.474 244 D N 4.721 124.730 120.400 -0.651 0.000 2.483 244 D HA 0.194 4.836 4.640 0.003 0.000 0.220 244 D C 0.963 177.173 176.300 -0.148 0.000 1.173 244 D CA 0.084 53.886 54.000 -0.330 0.000 0.964 244 D CB 0.676 41.538 40.800 0.103 0.000 1.046 244 D HN 0.451 nan 8.370 nan 0.000 0.517 245 L N 2.734 123.846 121.223 -0.185 0.000 2.109 245 L HA -0.131 4.210 4.340 0.003 0.000 0.207 245 L C 1.836 178.704 176.870 -0.003 0.000 1.086 245 L CA 0.565 55.341 54.840 -0.107 0.000 0.760 245 L CB -0.423 41.550 42.059 -0.144 0.000 0.910 245 L HN 0.441 nan 8.230 nan 0.000 0.437 246 Y N 1.078 121.353 120.300 -0.041 0.000 2.151 246 Y HA -0.355 4.197 4.550 0.003 0.000 0.284 246 Y C 2.494 178.400 175.900 0.010 0.000 1.166 246 Y CA 1.636 59.740 58.100 0.007 0.000 1.163 246 Y CB -0.181 38.307 38.460 0.047 0.000 0.974 246 Y HN 0.131 nan 8.280 nan 0.000 0.511 247 A N -0.696 122.238 122.820 0.189 0.000 2.015 247 A HA 0.012 4.334 4.320 0.003 0.000 0.219 247 A C 2.094 179.677 177.584 -0.001 0.000 1.163 247 A CA 1.453 53.558 52.037 0.115 0.000 0.646 247 A CB -1.153 17.927 19.000 0.133 0.000 0.806 247 A HN 0.543 nan 8.150 nan 0.000 0.448 248 G N -1.144 107.637 108.800 -0.031 0.000 3.690 248 G HA2 0.329 4.290 3.960 0.003 0.000 0.283 248 G HA3 0.329 4.290 3.960 0.003 0.000 0.283 248 G C 0.621 175.475 174.900 -0.077 0.000 1.057 248 G CA 0.851 45.920 45.100 -0.051 0.000 0.821 248 G HN 0.490 nan 8.290 nan 0.000 0.526 249 T N -3.438 111.047 114.554 -0.115 0.000 3.200 249 T HA 0.264 4.616 4.350 0.003 0.000 0.284 249 T C 2.076 176.691 174.700 -0.142 0.000 1.009 249 T CA 0.536 62.567 62.100 -0.115 0.000 0.907 249 T CB 1.033 69.840 68.868 -0.103 0.000 1.120 249 T HN 0.078 nan 8.240 nan 0.000 0.534 250 G N 1.777 110.486 108.800 -0.152 0.000 2.485 250 G HA2 0.025 3.987 3.960 0.003 0.000 0.221 250 G HA3 0.025 3.987 3.960 0.003 0.000 0.221 250 G C 1.243 176.091 174.900 -0.088 0.000 1.115 250 G CA 0.680 45.693 45.100 -0.145 0.000 0.751 250 G HN 0.765 nan 8.290 nan 0.000 0.567 251 A N -0.613 122.167 122.820 -0.068 0.000 2.538 251 A HA 0.417 4.739 4.320 0.003 0.000 0.269 251 A C 0.889 178.443 177.584 -0.051 0.000 1.231 251 A CA -0.137 51.872 52.037 -0.048 0.000 0.948 251 A CB 0.298 19.276 19.000 -0.037 0.000 1.110 251 A HN 0.267 nan 8.150 nan 0.000 0.529 252 N N 0.230 118.893 118.700 -0.062 0.000 2.291 252 N HA 0.109 4.851 4.740 0.003 0.000 0.244 252 N C 0.504 175.974 175.510 -0.066 0.000 1.216 252 N CA 0.502 53.514 53.050 -0.065 0.000 0.879 252 N CB 0.892 39.338 38.487 -0.069 0.000 1.167 252 N HN 0.435 nan 8.380 nan 0.000 0.515 253 T N -2.626 111.897 114.554 -0.053 0.000 2.681 253 T HA 0.298 4.650 4.350 0.003 0.000 0.333 253 T C 1.721 176.396 174.700 -0.043 0.000 1.049 253 T CA -0.060 62.024 62.100 -0.026 0.000 1.002 253 T CB 0.573 69.447 68.868 0.010 0.000 1.161 253 T HN 0.045 nan 8.240 nan 0.000 0.519 254 A N -0.572 122.231 122.820 -0.029 0.000 1.933 254 A HA 0.009 4.331 4.320 0.003 0.000 0.218 254 A C 2.102 179.610 177.584 -0.127 0.000 1.175 254 A CA 1.334 53.272 52.037 -0.165 0.000 0.628 254 A CB -1.267 17.462 19.000 -0.452 0.000 0.814 254 A HN 0.913 nan 8.150 nan 0.000 0.444 255 c N 0.478 119.062 118.600 -0.027 0.000 2.353 255 c HA 0.293 4.864 4.570 0.003 0.000 0.338 255 c C 0.355 174.443 174.090 -0.005 0.000 1.343 255 c CA -0.712 55.617 56.329 -0.000 0.000 1.760 255 c CB -1.399 41.154 42.510 0.072 0.000 2.111 255 c HN 0.436 nan 8.230 nan 0.000 0.576 256 D N 0.776 121.160 120.400 -0.026 0.000 2.643 256 D HA 0.236 4.878 4.640 0.003 0.000 0.244 256 D C 1.617 177.898 176.300 -0.031 0.000 1.257 256 D CA 0.829 54.814 54.000 -0.025 0.000 0.831 256 D CB 0.613 41.394 40.800 -0.031 0.000 1.043 256 D HN 0.536 nan 8.370 nan 0.000 0.488 257 G N 2.211 110.992 108.800 -0.032 0.000 2.793 257 G HA2 -0.454 3.507 3.960 0.003 0.000 0.334 257 G HA3 -0.454 3.507 3.960 0.003 0.000 0.334 257 G C 1.169 176.045 174.900 -0.040 0.000 1.186 257 G CA 0.831 45.912 45.100 -0.031 0.000 0.960 257 G HN 0.486 nan 8.290 nan 0.000 0.562 258 A N -0.400 122.400 122.820 -0.033 0.000 2.238 258 A HA 0.408 4.729 4.320 0.003 0.000 0.210 258 A C 1.562 179.121 177.584 -0.043 0.000 1.179 258 A CA 1.529 53.545 52.037 -0.035 0.000 0.827 258 A CB 0.112 19.098 19.000 -0.024 0.000 0.856 258 A HN 0.526 nan 8.150 nan 0.000 0.488 259 D N 0.412 120.785 120.400 -0.044 0.000 2.363 259 D HA 0.038 4.680 4.640 0.003 0.000 0.214 259 D C 0.461 176.722 176.300 -0.065 0.000 1.093 259 D CA -0.181 53.790 54.000 -0.049 0.000 0.837 259 D CB 0.099 40.876 40.800 -0.039 0.000 0.948 259 D HN 0.622 nan 8.370 nan 0.000 0.507 260 R N 0.392 120.846 120.500 -0.076 0.000 2.638 260 R HA 0.199 4.541 4.340 0.003 0.000 0.268 260 R C 0.846 177.067 176.300 -0.131 0.000 1.006 260 R CA 0.554 56.593 56.100 -0.101 0.000 1.088 260 R CB 0.309 30.537 30.300 -0.119 0.000 0.950 260 R HN -0.108 nan 8.270 nan 0.000 0.419 261 G N 3.406 112.124 108.800 -0.137 0.000 2.944 261 G HA2 0.151 4.112 3.960 0.003 0.000 0.223 261 G HA3 0.151 4.112 3.960 0.003 0.000 0.223 261 G C -0.038 174.737 174.900 -0.209 0.000 1.071 261 G CA -0.296 44.713 45.100 -0.152 0.000 0.806 261 G HN 0.463 nan 8.290 nan 0.000 0.538 262 I N 2.481 122.927 120.570 -0.207 0.000 2.312 262 I HA 0.384 4.556 4.170 0.003 0.000 0.290 262 I C 1.017 176.897 176.117 -0.394 0.000 1.008 262 I CA -1.553 59.603 61.300 -0.240 0.000 1.226 262 I CB 0.544 38.487 38.000 -0.094 0.000 1.371 262 I HN -0.017 nan 8.210 nan 0.000 0.468 263 G N 4.518 112.893 108.800 -0.709 0.000 2.491 263 G HA2 0.394 4.355 3.960 0.003 0.000 0.238 263 G HA3 0.394 4.355 3.960 0.003 0.000 0.238 263 G C 0.561 175.334 174.900 -0.211 0.000 1.277 263 G CA -0.233 44.312 45.100 -0.926 0.000 0.851 263 G HN 0.771 nan 8.290 nan 0.000 0.573 264 G N -0.254 108.516 108.800 -0.051 0.000 2.683 264 G HA2 0.263 4.225 3.960 0.003 0.000 0.260 264 G HA3 0.263 4.225 3.960 0.003 0.000 0.260 264 G C 1.131 176.073 174.900 0.069 0.000 1.238 264 G CA -0.416 44.644 45.100 -0.067 0.000 0.934 264 G HN 0.526 nan 8.290 nan 0.000 0.534 265 L N -0.648 120.593 121.223 0.031 0.000 1.989 265 L HA -0.021 4.321 4.340 0.003 0.000 0.211 265 L C 2.360 179.334 176.870 0.174 0.000 1.071 265 L CA 1.598 56.549 54.840 0.185 0.000 0.749 265 L CB -0.394 41.792 42.059 0.212 0.000 0.890 265 L HN 0.359 nan 8.230 nan 0.000 0.431 266 L N -0.862 120.421 121.223 0.100 0.000 2.640 266 L HA 0.214 4.556 4.340 0.003 0.000 0.230 266 L C 0.896 177.769 176.870 0.005 0.000 1.123 266 L CA 0.264 55.127 54.840 0.038 0.000 0.900 266 L CB -0.872 41.223 42.059 0.061 0.000 1.146 266 L HN 0.351 nan 8.230 nan 0.000 0.484 267 E N 0.392 120.629 120.200 0.063 0.000 2.404 267 E HA -0.003 4.348 4.350 0.003 0.000 0.261 267 E C -0.717 175.887 176.600 0.006 0.000 1.074 267 E CA -0.347 56.115 56.400 0.103 0.000 0.917 267 E CB 0.733 30.571 29.700 0.230 0.000 0.965 267 E HN 0.083 nan 8.360 nan 0.000 0.433 268 D N 2.315 122.663 120.400 -0.088 0.000 2.225 268 D HA 0.090 4.732 4.640 0.003 0.000 0.248 268 D C 0.158 176.065 176.300 -0.655 0.000 1.096 268 D CA -0.153 53.653 54.000 -0.324 0.000 0.863 268 D CB 1.655 42.312 40.800 -0.238 0.000 1.156 268 D HN 0.466 nan 8.370 nan 0.000 0.450 269 S N 2.041 117.075 115.700 -1.110 0.000 2.596 269 S HA 0.052 4.524 4.470 0.003 0.000 0.262 269 S C 0.899 174.994 174.600 -0.840 0.000 1.218 269 S CA -0.201 56.967 58.200 -1.721 0.000 0.998 269 S CB 0.681 62.904 63.200 -1.628 0.000 1.060 269 S HN 0.443 nan 8.310 nan 0.000 0.552 270 Q N -0.629 118.731 119.800 -0.733 0.000 2.319 270 Q HA 0.361 4.702 4.340 0.003 0.000 0.202 270 Q C -0.296 175.479 176.000 -0.374 0.000 0.896 270 Q CA -0.076 55.475 55.803 -0.419 0.000 0.942 270 Q CB 0.028 28.579 28.738 -0.312 0.000 1.083 270 Q HN 0.485 nan 8.270 nan 0.000 0.510 271 L N 2.437 123.355 121.223 -0.507 0.000 2.319 271 L HA 0.181 4.522 4.340 0.003 0.000 0.280 271 L C -0.171 176.505 176.870 -0.324 0.000 1.099 271 L CA 0.336 54.911 54.840 -0.441 0.000 0.828 271 L CB 0.724 42.383 42.059 -0.666 0.000 1.150 271 L HN 0.119 nan 8.230 nan 0.000 0.442 272 E N 3.873 123.938 120.200 -0.223 0.000 2.210 272 E HA 0.198 4.550 4.350 0.003 0.000 0.266 272 E C -0.283 176.252 176.600 -0.108 0.000 0.883 272 E CA -0.737 55.568 56.400 -0.158 0.000 0.761 272 E CB 3.007 32.632 29.700 -0.124 0.000 1.156 272 E HN 0.375 nan 8.360 nan 0.000 0.412 273 L N 2.080 123.258 121.223 -0.075 0.000 2.639 273 L HA 0.212 4.554 4.340 0.003 0.000 0.183 273 L C 1.527 178.390 176.870 -0.011 0.000 1.308 273 L CA 0.960 55.786 54.840 -0.022 0.000 0.875 273 L CB -0.627 41.445 42.059 0.023 0.000 1.189 273 L HN 0.580 nan 8.230 nan 0.000 0.523 274 L N -1.364 119.857 121.223 -0.004 0.000 2.208 274 L HA 0.266 4.607 4.340 0.003 0.000 0.196 274 L C 0.945 177.802 176.870 -0.021 0.000 1.130 274 L CA 0.909 55.746 54.840 -0.005 0.000 0.791 274 L CB -0.321 41.742 42.059 0.006 0.000 0.969 274 L HN 0.399 nan 8.230 nan 0.000 0.468 275 G N -0.600 108.186 108.800 -0.024 0.000 4.951 275 G HA2 0.436 4.398 3.960 0.003 0.000 0.282 275 G HA3 0.436 4.398 3.960 0.003 0.000 0.282 275 G C -0.705 174.168 174.900 -0.044 0.000 1.301 275 G CA 0.017 45.096 45.100 -0.035 0.000 0.975 275 G HN 0.062 nan 8.290 nan 0.000 0.589 276 T N 0.950 115.470 114.554 -0.056 0.000 2.993 276 T HA 0.359 4.711 4.350 0.003 0.000 0.312 276 T C -0.683 173.950 174.700 -0.111 0.000 1.115 276 T CA -0.841 61.217 62.100 -0.070 0.000 1.027 276 T CB 2.373 71.214 68.868 -0.045 0.000 1.116 276 T HN 0.009 nan 8.240 nan 0.000 0.464 277 K N 2.526 122.842 120.400 -0.140 0.000 2.298 277 K HA 0.399 4.721 4.320 0.003 0.000 0.280 277 K C 0.099 176.561 176.600 -0.230 0.000 1.032 277 K CA -0.655 55.504 56.287 -0.214 0.000 0.958 277 K CB 0.602 32.961 32.500 -0.236 0.000 0.978 277 K HN 0.438 nan 8.250 nan 0.000 0.472 278 I N 4.938 125.319 120.570 -0.315 0.000 2.440 278 I HA 0.222 4.393 4.170 0.003 0.000 0.294 278 I C -1.970 173.863 176.117 -0.474 0.000 0.995 278 I CA -2.962 58.146 61.300 -0.320 0.000 1.306 278 I CB 0.677 38.497 38.000 -0.301 0.000 1.407 278 I HN 0.255 nan 8.210 nan 0.000 0.501 279 P HA 0.058 nan 4.420 nan 0.000 0.274 279 P C 0.435 177.406 177.300 -0.548 0.000 1.246 279 P CA -0.079 62.690 63.100 -0.553 0.000 0.795 279 P CB 0.646 32.063 31.700 -0.473 0.000 1.006 280 W N -0.313 120.866 121.300 -0.202 0.000 2.358 280 W HA -0.133 4.529 4.660 0.003 0.000 0.303 280 W C 0.476 177.196 176.519 0.336 0.000 1.208 280 W CA 0.858 58.223 57.345 0.033 0.000 1.274 280 W CB -0.826 28.655 29.460 0.035 0.000 1.138 280 W HN 0.338 nan 8.180 nan 0.000 0.515 281 Y N -0.935 119.664 120.300 0.498 0.000 3.790 281 Y HA -0.200 4.352 4.550 0.003 0.000 0.226 281 Y C 0.899 177.064 175.900 0.442 0.000 1.257 281 Y CA 0.504 58.852 58.100 0.413 0.000 1.765 281 Y CB -2.089 36.574 38.460 0.338 0.000 1.552 281 Y HN 0.218 nan 8.280 nan 0.000 0.650 282 A N -1.480 121.614 122.820 0.456 0.000 2.914 282 A HA -0.230 4.092 4.320 0.003 0.000 0.280 282 A C 0.078 177.754 177.584 0.153 0.000 1.447 282 A CA 1.291 53.482 52.037 0.257 0.000 0.759 282 A CB -2.120 17.081 19.000 0.335 0.000 1.034 282 A HN 0.805 nan 8.150 nan 0.000 0.529 283 H N -1.036 118.136 119.070 0.170 0.000 2.616 283 H HA 0.596 5.153 4.556 0.003 0.000 0.353 283 H C -2.482 172.741 175.328 -0.175 0.000 1.170 283 H CA -1.662 54.340 56.048 -0.077 0.000 1.212 283 H CB 0.772 30.639 29.762 0.175 0.000 1.653 283 H HN 0.222 nan 8.280 nan 0.000 0.537 284 P HA -0.029 nan 4.420 nan 0.000 0.267 284 P C -0.560 176.512 177.300 -0.381 0.000 1.200 284 P CA -0.075 62.919 63.100 -0.177 0.000 0.772 284 P CB 0.604 32.280 31.700 -0.041 0.000 0.855 285 N N 0.873 119.247 118.700 -0.544 0.000 2.776 285 N HA 0.165 4.907 4.740 0.003 0.000 0.319 285 N C 0.465 175.840 175.510 -0.225 0.000 1.316 285 N CA -0.326 52.279 53.050 -0.742 0.000 0.890 285 N CB -0.666 37.221 38.487 -1.001 0.000 1.165 285 N HN 0.091 nan 8.380 nan 0.000 0.596 286 D N -0.723 119.614 120.400 -0.104 0.000 2.106 286 D HA -0.216 4.426 4.640 0.003 0.000 0.191 286 D C 1.590 177.861 176.300 -0.048 0.000 0.997 286 D CA 2.149 56.137 54.000 -0.020 0.000 0.834 286 D CB -0.072 40.742 40.800 0.023 0.000 0.956 286 D HN 0.716 nan 8.370 nan 0.000 0.448 287 K N 0.320 120.672 120.400 -0.080 0.000 2.025 287 K HA -0.034 4.288 4.320 0.003 0.000 0.207 287 K C 2.115 178.670 176.600 -0.075 0.000 1.049 287 K CA 1.854 58.099 56.287 -0.071 0.000 0.933 287 K CB -0.811 31.640 32.500 -0.082 0.000 0.714 287 K HN 0.112 nan 8.250 nan 0.000 0.438 288 G N 1.001 109.735 108.800 -0.110 0.000 2.440 288 G HA2 -0.300 3.662 3.960 0.003 0.000 0.218 288 G HA3 -0.300 3.662 3.960 0.003 0.000 0.218 288 G C 1.719 176.587 174.900 -0.053 0.000 1.154 288 G CA 0.788 45.831 45.100 -0.095 0.000 0.767 288 G HN 0.277 nan 8.290 nan 0.000 0.552 289 R N 0.785 121.264 120.500 -0.035 0.000 2.148 289 R HA -0.047 4.295 4.340 0.003 0.000 0.223 289 R C 1.671 177.982 176.300 0.018 0.000 1.088 289 R CA 1.294 57.409 56.100 0.025 0.000 0.985 289 R CB -0.464 29.865 30.300 0.047 0.000 0.880 289 R HN 0.234 nan 8.270 nan 0.000 0.451 290 D N 0.364 120.758 120.400 -0.010 0.000 2.183 290 D HA -0.076 4.566 4.640 0.003 0.000 0.203 290 D C 1.966 178.250 176.300 -0.027 0.000 0.969 290 D CA 0.891 54.884 54.000 -0.012 0.000 0.842 290 D CB -0.053 40.736 40.800 -0.018 0.000 0.957 290 D HN 0.292 nan 8.370 nan 0.000 0.484 291 I N 0.691 121.234 120.570 -0.045 0.000 2.252 291 I HA -0.242 3.929 4.170 0.003 0.000 0.245 291 I C 2.440 178.497 176.117 -0.100 0.000 1.102 291 I CA 0.964 62.225 61.300 -0.065 0.000 1.385 291 I CB -0.157 37.802 38.000 -0.068 0.000 1.064 291 I HN -0.060 nan 8.210 nan 0.000 0.414 292 Q N 0.649 120.372 119.800 -0.130 0.000 2.046 292 Q HA -0.163 4.179 4.340 0.003 0.000 0.200 292 Q C 2.508 178.372 176.000 -0.227 0.000 0.975 292 Q CA 1.753 57.391 55.803 -0.275 0.000 0.836 292 Q CB -0.280 28.242 28.738 -0.361 0.000 0.896 292 Q HN 0.563 nan 8.270 nan 0.000 0.428 293 A N 1.360 124.151 122.820 -0.049 0.000 1.902 293 A HA -0.207 4.115 4.320 0.003 0.000 0.217 293 A C 2.081 179.665 177.584 -0.000 0.000 1.181 293 A CA 1.368 53.431 52.037 0.043 0.000 0.623 293 A CB -0.377 18.662 19.000 0.065 0.000 0.818 293 A HN 0.050 nan 8.150 nan 0.000 0.443 294 K N -0.440 119.943 120.400 -0.029 0.000 1.985 294 K HA -0.163 4.159 4.320 0.003 0.000 0.210 294 K C 2.165 178.742 176.600 -0.038 0.000 1.047 294 K CA 1.786 58.057 56.287 -0.027 0.000 0.932 294 K CB -0.480 31.999 32.500 -0.034 0.000 0.716 294 K HN 0.433 nan 8.250 nan 0.000 0.439 295 Q N 0.498 120.254 119.800 -0.072 0.000 2.112 295 Q HA -0.128 4.214 4.340 0.003 0.000 0.206 295 Q C 2.319 178.263 176.000 -0.094 0.000 0.987 295 Q CA 1.393 57.139 55.803 -0.095 0.000 0.858 295 Q CB -0.728 27.927 28.738 -0.139 0.000 0.905 295 Q HN 0.171 nan 8.270 nan 0.000 0.420 296 V N 0.993 120.846 119.914 -0.102 0.000 2.283 296 V HA -0.217 3.905 4.120 0.003 0.000 0.243 296 V C 2.407 178.517 176.094 0.026 0.000 1.039 296 V CA 1.615 63.889 62.300 -0.044 0.000 1.016 296 V CB -1.268 30.554 31.823 -0.001 0.000 0.650 296 V HN 0.347 nan 8.190 nan 0.000 0.449 297 A N 0.158 123.001 122.820 0.039 0.000 1.884 297 A HA -0.347 3.974 4.320 0.003 0.000 0.219 297 A C 1.952 179.552 177.584 0.026 0.000 1.197 297 A CA 2.501 54.566 52.037 0.048 0.000 0.637 297 A CB -0.928 18.095 19.000 0.038 0.000 0.827 297 A HN 0.553 nan 8.150 nan 0.000 0.450 298 D N -0.612 119.791 120.400 0.005 0.000 2.182 298 D HA -0.206 4.436 4.640 0.003 0.000 0.193 298 D C 1.927 178.227 176.300 0.000 0.000 0.999 298 D CA 1.994 55.992 54.000 -0.003 0.000 0.850 298 D CB -0.341 40.449 40.800 -0.018 0.000 0.994 298 D HN 0.395 nan 8.370 nan 0.000 0.450 299 K N 0.649 121.044 120.400 -0.008 0.000 2.103 299 K HA -0.073 4.249 4.320 0.003 0.000 0.207 299 K C 2.110 178.718 176.600 0.013 0.000 1.048 299 K CA 0.869 57.154 56.287 -0.003 0.000 0.930 299 K CB -0.586 31.901 32.500 -0.022 0.000 0.716 299 K HN 0.241 nan 8.250 nan 0.000 0.444 300 I N 0.267 120.852 120.570 0.025 0.000 2.226 300 I HA -0.269 3.903 4.170 0.003 0.000 0.245 300 I C 2.391 178.525 176.117 0.029 0.000 1.100 300 I CA 1.627 62.949 61.300 0.036 0.000 1.374 300 I CB -0.351 37.685 38.000 0.060 0.000 1.057 300 I HN 0.380 nan 8.210 nan 0.000 0.413 301 E N 1.288 121.504 120.200 0.027 0.000 2.038 301 E HA -0.304 4.048 4.350 0.003 0.000 0.195 301 E C 2.086 178.697 176.600 0.017 0.000 1.000 301 E CA 1.788 58.201 56.400 0.022 0.000 0.803 301 E CB -0.108 29.602 29.700 0.018 0.000 0.750 301 E HN 0.406 nan 8.360 nan 0.000 0.448 302 E N 0.398 120.607 120.200 0.015 0.000 2.026 302 E HA -0.268 4.084 4.350 0.003 0.000 0.206 302 E C 2.176 178.786 176.600 0.016 0.000 1.028 302 E CA 2.060 58.468 56.400 0.013 0.000 0.845 302 E CB -0.360 29.347 29.700 0.011 0.000 0.772 302 E HN 0.416 nan 8.360 nan 0.000 0.462 303 I N 0.863 121.444 120.570 0.018 0.000 2.315 303 I HA -0.289 3.883 4.170 0.003 0.000 0.251 303 I C 2.167 178.296 176.117 0.019 0.000 1.125 303 I CA 0.951 62.263 61.300 0.020 0.000 1.392 303 I CB -0.159 37.855 38.000 0.024 0.000 1.065 303 I HN 0.267 nan 8.210 nan 0.000 0.424 304 L N -0.120 121.114 121.223 0.019 0.000 2.591 304 L HA 0.091 4.432 4.340 0.003 0.000 0.228 304 L C 0.328 177.207 176.870 0.015 0.000 1.133 304 L CA 0.127 54.977 54.840 0.017 0.000 0.880 304 L CB -0.589 41.482 42.059 0.020 0.000 1.033 304 L HN 0.280 nan 8.230 nan 0.000 0.450 305 N N 0.000 118.709 118.700 0.015 0.000 1.763 305 N HA 0.000 4.742 4.740 0.003 0.000 0.220 305 N CA 0.000 53.057 53.050 0.013 0.000 0.885 305 N CB 0.000 38.494 38.487 0.012 0.000 1.341 305 N HN 0.000 nan 8.380 nan 0.000 0.667