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 3cqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRIYTLTLA PSLDSATITP QIYPEGKLRC TAPVFEPGGG GINVARAIAH DATA SEQUENCE LGGSATAIFP AGGATGEHLV SLLADENVPV ATVEAKDWTR QNLHVHVEAS DATA SEQUENCE GEQYRFVMPG AALNEDEFRQ LEEQVLEIES GAILVISGSL PPGVKLEKLT DATA SEQUENCE QLISAAQKQG IRCIVDSSGE ALSAALAIGN IELVKPNQKE LSALVNRELT DATA SEQUENCE QPDDVRKAAQ EIVNSGKAKR VVVSLGPQGA LGVDSENCIQ VVPPPVKSQS DATA SEQUENCE TVGAGDSMVG AMTLKLAENA SLEEMVRFGV AAGSAATLXX XXXLCSHDDT DATA SEQUENCE QKIYAYLSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 V N 1.627 121.548 119.914 0.011 0.000 2.732 2 V HA 0.609 4.729 4.120 -0.000 0.000 0.297 2 V C 0.071 176.180 176.094 0.025 0.000 1.060 2 V CA -0.571 61.745 62.300 0.026 0.000 1.038 2 V CB 0.997 32.842 31.823 0.036 0.000 1.003 2 V HN 0.945 nan 8.190 nan 0.000 0.481 3 R N 2.975 123.504 120.500 0.048 0.000 2.594 3 R HA 0.591 4.931 4.340 -0.000 0.000 0.272 3 R C -0.644 175.674 176.300 0.030 0.000 1.074 3 R CA -0.204 55.902 56.100 0.010 0.000 1.105 3 R CB 0.711 31.045 30.300 0.056 0.000 1.008 3 R HN 0.737 nan 8.270 nan 0.000 0.472 4 I N 2.542 123.033 120.570 -0.131 0.000 2.465 4 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 4 I C -0.968 174.988 176.117 -0.268 0.000 1.014 4 I CA -0.767 60.496 61.300 -0.062 0.000 1.093 4 I CB 1.239 39.216 38.000 -0.039 0.000 1.267 4 I HN 0.410 nan 8.210 nan 0.000 0.431 5 Y N 2.631 122.941 120.300 0.016 0.000 2.536 5 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 5 Y C 0.418 176.333 175.900 0.025 0.000 1.000 5 Y CA -0.907 57.205 58.100 0.020 0.000 1.051 5 Y CB 2.319 40.785 38.460 0.010 0.000 1.259 5 Y HN 0.545 nan 8.280 nan 0.000 0.468 6 T N -0.206 114.459 114.554 0.185 0.000 2.916 6 T HA 0.748 5.098 4.350 -0.000 0.000 0.292 6 T C -1.781 173.003 174.700 0.140 0.000 1.055 6 T CA -0.812 61.365 62.100 0.129 0.000 1.009 6 T CB 1.854 70.772 68.868 0.084 0.000 1.118 6 T HN 0.511 nan 8.240 nan 0.000 0.497 7 L N 1.435 122.721 121.223 0.106 0.000 2.406 7 L HA 0.698 5.038 4.340 -0.000 0.000 0.272 7 L C -0.817 176.112 176.870 0.099 0.000 0.980 7 L CA -0.128 54.773 54.840 0.101 0.000 0.831 7 L CB 2.171 44.264 42.059 0.057 0.000 1.253 7 L HN 0.954 nan 8.230 nan 0.000 0.406 8 T N 6.443 121.079 114.554 0.136 0.000 2.912 8 T HA 0.364 4.714 4.350 -0.000 0.000 0.326 8 T C 1.279 176.058 174.700 0.132 0.000 1.080 8 T CA -0.304 61.859 62.100 0.105 0.000 1.000 8 T CB 0.751 69.648 68.868 0.048 0.000 1.008 8 T HN 0.563 nan 8.240 nan 0.000 0.473 9 L N 1.329 122.619 121.223 0.111 0.000 2.313 9 L HA 0.257 4.597 4.340 -0.000 0.000 0.214 9 L C 1.580 178.513 176.870 0.105 0.000 1.119 9 L CA 0.444 55.361 54.840 0.130 0.000 0.809 9 L CB 0.030 42.189 42.059 0.166 0.000 0.933 9 L HN 0.618 nan 8.230 nan 0.000 0.449 10 A N 0.678 123.542 122.820 0.072 0.000 3.105 10 A HA 0.477 4.797 4.320 -0.000 0.000 0.336 10 A C -2.437 175.158 177.584 0.019 0.000 1.042 10 A CA -1.134 50.929 52.037 0.044 0.000 0.851 10 A CB -0.211 18.808 19.000 0.032 0.000 1.068 10 A HN -0.103 nan 8.150 nan 0.000 0.477 11 P HA 0.514 nan 4.420 nan 0.000 0.277 11 P C -0.156 177.121 177.300 -0.039 0.000 1.271 11 P CA -0.099 62.961 63.100 -0.066 0.000 0.795 11 P CB 1.456 33.061 31.700 -0.158 0.000 1.101 12 S N -0.649 115.013 115.700 -0.063 0.000 2.579 12 S HA 0.507 4.977 4.470 -0.000 0.000 0.272 12 S C -1.155 173.439 174.600 -0.011 0.000 1.141 12 S CA -0.842 57.351 58.200 -0.011 0.000 0.843 12 S CB 1.019 64.229 63.200 0.017 0.000 1.122 12 S HN 0.312 nan 8.310 nan 0.000 0.468 13 L N 2.364 123.609 121.223 0.038 0.000 2.272 13 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 13 L C -1.280 175.659 176.870 0.115 0.000 1.045 13 L CA -0.017 54.859 54.840 0.061 0.000 0.842 13 L CB 0.050 42.117 42.059 0.014 0.000 1.224 13 L HN 0.648 nan 8.230 nan 0.000 0.430 14 D N 2.683 123.135 120.400 0.086 0.000 2.255 14 D HA 0.254 4.894 4.640 -0.000 0.000 0.249 14 D C -0.355 176.018 176.300 0.122 0.000 1.078 14 D CA -0.017 54.003 54.000 0.034 0.000 0.896 14 D CB 1.533 42.210 40.800 -0.204 0.000 1.194 14 D HN 0.396 nan 8.370 nan 0.000 0.429 15 S N 0.634 116.397 115.700 0.104 0.000 2.422 15 S HA 0.564 5.034 4.470 -0.000 0.000 0.298 15 S C -0.161 174.426 174.600 -0.023 0.000 1.118 15 S CA -0.729 57.480 58.200 0.015 0.000 1.083 15 S CB 1.076 64.314 63.200 0.064 0.000 0.971 15 S HN 0.495 nan 8.310 nan 0.000 0.478 16 A N 3.351 126.122 122.820 -0.082 0.000 2.260 16 A HA 0.719 5.039 4.320 -0.000 0.000 0.314 16 A C 0.199 177.769 177.584 -0.024 0.000 1.257 16 A CA -0.493 51.547 52.037 0.005 0.000 0.871 16 A CB 0.847 19.849 19.000 0.003 0.000 1.166 16 A HN 0.613 nan 8.150 nan 0.000 0.522 17 T N 1.890 116.472 114.554 0.047 0.000 2.883 17 T HA 0.699 5.049 4.350 -0.000 0.000 0.296 17 T C -1.007 173.742 174.700 0.082 0.000 1.117 17 T CA -0.369 61.745 62.100 0.025 0.000 1.006 17 T CB 0.638 69.512 68.868 0.010 0.000 1.191 17 T HN 0.475 nan 8.240 nan 0.000 0.508 18 I N 1.801 122.407 120.570 0.060 0.000 2.569 18 I HA 0.577 4.747 4.170 -0.000 0.000 0.296 18 I C -0.176 175.980 176.117 0.065 0.000 1.028 18 I CA -0.684 60.677 61.300 0.102 0.000 1.082 18 I CB 2.465 40.515 38.000 0.083 0.000 1.264 18 I HN 0.512 nan 8.210 nan 0.000 0.429 19 T N 5.195 119.792 114.554 0.072 0.000 2.933 19 T HA 0.399 4.749 4.350 -0.000 0.000 0.305 19 T C -2.244 172.479 174.700 0.039 0.000 1.092 19 T CA -1.671 60.445 62.100 0.026 0.000 1.008 19 T CB 2.040 70.892 68.868 -0.027 0.000 1.102 19 T HN 0.209 nan 8.240 nan 0.000 0.469 20 P HA 0.019 nan 4.420 nan 0.000 0.216 20 P C -0.019 177.314 177.300 0.056 0.000 1.153 20 P CA 1.157 64.291 63.100 0.057 0.000 0.848 20 P CB 0.295 32.033 31.700 0.063 0.000 0.787 21 Q N -1.405 118.426 119.800 0.051 0.000 2.456 21 Q HA 0.525 4.865 4.340 -0.000 0.000 0.283 21 Q C -0.904 175.058 176.000 -0.063 0.000 1.084 21 Q CA -0.752 55.099 55.803 0.081 0.000 0.801 21 Q CB 2.812 31.709 28.738 0.265 0.000 1.434 21 Q HN 0.040 nan 8.270 nan 0.000 0.419 22 I N 2.115 122.651 120.570 -0.056 0.000 2.436 22 I HA 0.544 4.714 4.170 -0.000 0.000 0.289 22 I C -1.758 174.314 176.117 -0.074 0.000 1.010 22 I CA -0.713 60.448 61.300 -0.232 0.000 1.098 22 I CB 0.931 38.722 38.000 -0.348 0.000 1.266 22 I HN 0.615 nan 8.210 nan 0.000 0.434 23 Y N 5.889 126.140 120.300 -0.081 0.000 2.624 23 Y HA 0.776 5.326 4.550 -0.000 0.000 0.334 23 Y C -2.972 172.894 175.900 -0.058 0.000 1.155 23 Y CA -2.247 55.820 58.100 -0.055 0.000 1.046 23 Y CB 0.072 38.511 38.460 -0.035 0.000 1.316 23 Y HN 0.303 nan 8.280 nan 0.000 0.457 24 P HA 0.310 nan 4.420 nan 0.000 0.277 24 P C -0.225 177.154 177.300 0.130 0.000 1.271 24 P CA 0.193 63.328 63.100 0.060 0.000 0.795 24 P CB 1.964 33.694 31.700 0.051 0.000 1.101 25 E N -0.922 119.309 120.200 0.053 0.000 4.308 25 E HA -0.162 4.188 4.350 -0.000 0.000 0.178 25 E C 0.898 177.541 176.600 0.072 0.000 1.202 25 E CA 2.137 58.572 56.400 0.059 0.000 2.440 25 E CB -2.119 27.622 29.700 0.068 0.000 1.767 25 E HN 0.772 nan 8.360 nan 0.000 0.455 26 G N 1.173 110.081 108.800 0.179 0.000 2.614 26 G HA2 0.304 4.264 3.960 -0.000 0.000 0.239 26 G HA3 0.304 4.264 3.960 -0.000 0.000 0.239 26 G C -0.597 174.326 174.900 0.040 0.000 1.240 26 G CA 0.279 45.499 45.100 0.200 0.000 0.842 26 G HN 0.178 nan 8.290 nan 0.000 0.584 27 K N 0.619 121.039 120.400 0.033 0.000 2.378 27 K HA 0.168 4.488 4.320 -0.000 0.000 0.288 27 K C -0.122 176.438 176.600 -0.067 0.000 1.057 27 K CA 0.074 56.345 56.287 -0.028 0.000 0.971 27 K CB 0.817 33.313 32.500 -0.007 0.000 0.975 27 K HN 0.228 nan 8.250 nan 0.000 0.475 28 L N 4.790 125.919 121.223 -0.157 0.000 2.261 28 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 28 L C 0.436 177.244 176.870 -0.104 0.000 1.059 28 L CA -0.474 54.244 54.840 -0.203 0.000 0.816 28 L CB 0.447 42.321 42.059 -0.308 0.000 1.191 28 L HN 0.387 nan 8.230 nan 0.000 0.431 29 R N 2.438 122.904 120.500 -0.056 0.000 2.351 29 R HA 0.256 4.596 4.340 -0.000 0.000 0.318 29 R C -0.852 175.431 176.300 -0.028 0.000 1.055 29 R CA -0.259 55.824 56.100 -0.029 0.000 0.968 29 R CB 0.456 30.753 30.300 -0.005 0.000 0.974 29 R HN 0.590 nan 8.270 nan 0.000 0.439 30 C N 2.383 121.666 119.300 -0.029 0.000 2.382 30 C HA 0.317 4.777 4.460 -0.000 0.000 0.327 30 C C 0.932 175.910 174.990 -0.020 0.000 1.250 30 C CA -0.821 58.184 59.018 -0.021 0.000 1.707 30 C CB 1.433 29.158 27.740 -0.024 0.000 2.272 30 C HN 0.834 nan 8.230 nan 0.000 0.506 31 T N 0.807 115.352 114.554 -0.015 0.000 2.855 31 T HA 0.417 4.767 4.350 -0.000 0.000 0.314 31 T C 0.418 175.087 174.700 -0.052 0.000 1.077 31 T CA -0.280 61.804 62.100 -0.026 0.000 1.095 31 T CB 0.465 69.321 68.868 -0.020 0.000 0.987 31 T HN 1.102 nan 8.240 nan 0.000 0.546 32 A N 4.088 126.872 122.820 -0.059 0.000 2.566 32 A HA 0.371 4.691 4.320 -0.000 0.000 0.245 32 A C -1.418 176.065 177.584 -0.168 0.000 1.056 32 A CA -1.011 50.970 52.037 -0.093 0.000 0.757 32 A CB -0.907 18.051 19.000 -0.071 0.000 0.979 32 A HN 0.815 nan 8.150 nan 0.000 0.508 33 P HA 0.257 nan 4.420 nan 0.000 0.272 33 P C -0.622 176.316 177.300 -0.603 0.000 1.223 33 P CA -0.192 62.658 63.100 -0.417 0.000 0.784 33 P CB 0.840 32.231 31.700 -0.515 0.000 0.923 34 V N 3.584 123.245 119.914 -0.422 0.000 2.407 34 V HA 0.243 4.363 4.120 -0.000 0.000 0.278 34 V C 0.266 176.153 176.094 -0.345 0.000 1.037 34 V CA -0.335 61.775 62.300 -0.318 0.000 0.900 34 V CB -0.074 31.675 31.823 -0.123 0.000 0.983 34 V HN 0.349 nan 8.190 nan 0.000 0.459 35 F N 3.263 123.231 119.950 0.029 0.000 2.412 35 F HA 0.470 4.996 4.527 -0.000 0.000 0.348 35 F C 0.794 176.627 175.800 0.055 0.000 1.102 35 F CA -0.177 57.845 58.000 0.036 0.000 1.196 35 F CB 0.823 39.843 39.000 0.034 0.000 1.144 35 F HN 0.465 nan 8.300 nan 0.000 0.541 36 E N 3.505 123.825 120.200 0.200 0.000 2.293 36 E HA 0.343 4.693 4.350 -0.000 0.000 0.270 36 E C -2.710 173.920 176.600 0.051 0.000 0.879 36 E CA -2.509 53.937 56.400 0.076 0.000 0.756 36 E CB 2.021 31.701 29.700 -0.033 0.000 1.208 36 E HN 0.204 nan 8.360 nan 0.000 0.428 37 P HA 0.140 nan 4.420 nan 0.000 0.276 37 P C -0.563 176.693 177.300 -0.073 0.000 1.243 37 P CA -0.120 62.954 63.100 -0.043 0.000 0.768 37 P CB 0.852 32.516 31.700 -0.060 0.000 0.856 38 G N 1.660 110.405 108.800 -0.091 0.000 2.473 38 G HA2 0.718 4.678 3.960 -0.000 0.000 0.321 38 G HA3 0.718 4.678 3.960 -0.000 0.000 0.321 38 G C -0.543 174.297 174.900 -0.099 0.000 1.200 38 G CA -0.855 44.201 45.100 -0.074 0.000 0.963 38 G HN 0.735 nan 8.290 nan 0.000 0.483 39 G N -1.229 107.535 108.800 -0.060 0.000 2.764 39 G HA2 0.435 4.395 3.960 -0.000 0.000 0.678 39 G HA3 0.435 4.395 3.960 -0.000 0.000 0.678 39 G C 0.817 175.688 174.900 -0.049 0.000 1.341 39 G CA 0.024 45.088 45.100 -0.060 0.000 0.836 39 G HN 1.527 nan 8.290 nan 0.000 0.632 40 G N 0.657 109.444 108.800 -0.021 0.000 2.545 40 G HA2 0.157 4.117 3.960 -0.000 0.000 0.217 40 G HA3 0.157 4.117 3.960 -0.000 0.000 0.217 40 G C 2.015 176.906 174.900 -0.016 0.000 1.218 40 G CA 2.196 47.289 45.100 -0.012 0.000 0.787 40 G HN 1.949 nan 8.290 nan 0.000 0.571 41 G N 0.635 109.434 108.800 -0.002 0.000 2.422 41 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 41 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 41 G C 1.823 176.719 174.900 -0.006 0.000 1.146 41 G CA 0.810 45.919 45.100 0.015 0.000 0.769 41 G HN 0.450 nan 8.290 nan 0.000 0.547 42 I N 0.849 121.384 120.570 -0.058 0.000 2.163 42 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 42 I C 2.532 178.597 176.117 -0.086 0.000 1.085 42 I CA 1.023 62.257 61.300 -0.110 0.000 1.347 42 I CB -0.180 37.659 38.000 -0.268 0.000 1.044 42 I HN 0.143 nan 8.210 nan 0.000 0.408 43 N N 0.259 118.909 118.700 -0.082 0.000 2.270 43 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 43 N C 1.928 177.384 175.510 -0.091 0.000 1.016 43 N CA 0.984 53.981 53.050 -0.087 0.000 0.870 43 N CB 0.033 38.478 38.487 -0.069 0.000 0.979 43 N HN 0.174 nan 8.380 nan 0.000 0.431 44 V N 1.967 121.846 119.914 -0.057 0.000 2.287 44 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 44 V C 2.541 178.605 176.094 -0.049 0.000 1.053 44 V CA 1.960 64.233 62.300 -0.045 0.000 1.027 44 V CB -0.900 30.915 31.823 -0.013 0.000 0.646 44 V HN 0.275 nan 8.190 nan 0.000 0.447 45 A N -0.159 122.639 122.820 -0.037 0.000 1.902 45 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 45 A C 2.371 179.920 177.584 -0.058 0.000 1.181 45 A CA 1.920 53.940 52.037 -0.029 0.000 0.623 45 A CB -0.486 18.515 19.000 0.001 0.000 0.818 45 A HN 0.535 nan 8.150 nan 0.000 0.443 46 R N -0.600 119.838 120.500 -0.104 0.000 2.075 46 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 46 R C 2.509 178.569 176.300 -0.399 0.000 1.126 46 R CA 1.172 57.157 56.100 -0.192 0.000 0.963 46 R CB -0.472 29.702 30.300 -0.209 0.000 0.858 46 R HN 0.504 nan 8.270 nan 0.000 0.435 47 A N 1.303 123.924 122.820 -0.331 0.000 1.902 47 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 47 A C 2.160 179.683 177.584 -0.101 0.000 1.181 47 A CA 1.204 53.069 52.037 -0.286 0.000 0.623 47 A CB -0.497 18.403 19.000 -0.167 0.000 0.818 47 A HN 0.186 nan 8.150 nan 0.000 0.443 48 I N -0.282 120.257 120.570 -0.052 0.000 2.208 48 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 48 I C 2.979 179.127 176.117 0.051 0.000 1.097 48 I CA 1.056 62.365 61.300 0.016 0.000 1.363 48 I CB -0.285 37.719 38.000 0.007 0.000 1.051 48 I HN 0.382 nan 8.210 nan 0.000 0.413 49 A N 0.152 122.999 122.820 0.045 0.000 1.883 49 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 49 A C 2.079 179.786 177.584 0.206 0.000 1.186 49 A CA 1.871 53.974 52.037 0.109 0.000 0.624 49 A CB -0.950 18.124 19.000 0.123 0.000 0.822 49 A HN 0.419 nan 8.150 nan 0.000 0.444 50 H N -0.369 118.717 119.070 0.026 0.000 2.421 50 H HA 0.018 4.574 4.556 -0.000 0.000 0.298 50 H C 1.482 176.862 175.328 0.086 0.000 1.087 50 H CA 1.240 57.313 56.048 0.041 0.000 1.330 50 H CB -0.322 29.457 29.762 0.029 0.000 1.388 50 H HN 0.412 nan 8.280 nan 0.000 0.526 51 L N -0.873 120.485 121.223 0.224 0.000 2.611 51 L HA 0.194 4.534 4.340 -0.000 0.000 0.229 51 L C 1.341 178.344 176.870 0.221 0.000 1.137 51 L CA 0.491 55.478 54.840 0.245 0.000 0.901 51 L CB 0.196 42.385 42.059 0.216 0.000 1.098 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 G N -0.405 108.471 108.800 0.127 0.000 2.175 52 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 52 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 52 G C 0.465 175.390 174.900 0.042 0.000 0.982 52 G CA -0.156 44.976 45.100 0.054 0.000 0.641 52 G HN 0.516 nan 8.290 nan 0.000 0.527 53 G N -0.933 107.901 108.800 0.057 0.000 2.642 53 G HA2 0.726 4.686 3.960 -0.000 0.000 0.291 53 G HA3 0.726 4.686 3.960 -0.000 0.000 0.291 53 G C -0.314 174.593 174.900 0.011 0.000 1.345 53 G CA 0.470 45.587 45.100 0.028 0.000 1.043 53 G HN 1.222 nan 8.290 nan 0.000 0.528 54 S N -1.573 114.118 115.700 -0.015 0.000 2.571 54 S HA 0.704 5.174 4.470 -0.000 0.000 0.284 54 S C -0.643 173.911 174.600 -0.076 0.000 1.128 54 S CA -0.099 58.078 58.200 -0.039 0.000 0.970 54 S CB 1.171 64.341 63.200 -0.050 0.000 1.039 54 S HN 1.520 nan 8.310 nan 0.000 0.485 55 A N 3.277 126.049 122.820 -0.080 0.000 2.422 55 A HA 0.728 5.048 4.320 -0.000 0.000 0.302 55 A C -0.378 177.135 177.584 -0.118 0.000 1.041 55 A CA -0.654 51.310 52.037 -0.123 0.000 0.708 55 A CB 1.524 20.488 19.000 -0.059 0.000 1.257 55 A HN 0.642 nan 8.150 nan 0.000 0.414 56 T N 2.349 116.771 114.554 -0.221 0.000 2.749 56 T HA 0.506 4.856 4.350 -0.000 0.000 0.295 56 T C 0.441 175.173 174.700 0.053 0.000 0.936 56 T CA 0.394 62.431 62.100 -0.105 0.000 1.060 56 T CB 0.891 69.643 68.868 -0.193 0.000 0.904 56 T HN 1.076 nan 8.240 nan 0.000 0.500 57 A N 5.042 127.938 122.820 0.127 0.000 2.310 57 A HA 0.545 4.865 4.320 -0.000 0.000 0.300 57 A C 0.166 177.928 177.584 0.297 0.000 1.269 57 A CA -0.561 51.624 52.037 0.246 0.000 0.909 57 A CB -0.348 18.841 19.000 0.315 0.000 1.144 57 A HN 0.886 nan 8.150 nan 0.000 0.540 58 I N 3.544 124.260 120.570 0.244 0.000 2.353 58 I HA 0.611 4.781 4.170 -0.000 0.000 0.293 58 I C -0.401 175.859 176.117 0.239 0.000 0.992 58 I CA -0.174 61.197 61.300 0.118 0.000 1.268 58 I CB 0.670 38.710 38.000 0.067 0.000 1.387 58 I HN 0.716 nan 8.210 nan 0.000 0.478 59 F N 5.749 125.704 119.950 0.008 0.000 2.725 59 F HA 0.572 5.099 4.527 -0.000 0.000 0.309 59 F C -3.205 172.597 175.800 0.005 0.000 1.132 59 F CA -2.457 55.547 58.000 0.007 0.000 0.957 59 F CB 0.843 39.853 39.000 0.016 0.000 1.286 59 F HN 0.105 nan 8.300 nan 0.000 0.440 60 P HA 0.440 nan 4.420 nan 0.000 0.276 60 P C -1.164 176.277 177.300 0.235 0.000 1.230 60 P CA 0.051 63.218 63.100 0.111 0.000 0.776 60 P CB 1.546 33.311 31.700 0.108 0.000 0.888 61 A N 2.756 125.647 122.820 0.118 0.000 2.359 61 A HA 0.743 5.063 4.320 -0.000 0.000 0.303 61 A C -0.192 177.460 177.584 0.114 0.000 1.066 61 A CA -0.623 51.523 52.037 0.182 0.000 0.730 61 A CB 1.443 20.541 19.000 0.163 0.000 1.211 61 A HN 0.565 nan 8.150 nan 0.000 0.439 62 G N 0.747 109.630 108.800 0.138 0.000 2.590 62 G HA2 0.744 4.704 3.960 -0.000 0.000 0.310 62 G HA3 0.744 4.704 3.960 -0.000 0.000 0.310 62 G C 0.321 175.329 174.900 0.180 0.000 1.347 62 G CA 0.300 45.483 45.100 0.139 0.000 0.963 62 G HN 2.242 nan 8.290 nan 0.000 0.494 63 G N 0.495 109.380 108.800 0.143 0.000 2.697 63 G HA2 0.218 4.178 3.960 -0.000 0.000 0.240 63 G HA3 0.218 4.178 3.960 -0.000 0.000 0.240 63 G C 1.353 176.298 174.900 0.074 0.000 1.346 63 G CA 0.474 45.645 45.100 0.119 0.000 0.887 63 G HN 1.900 nan 8.290 nan 0.000 0.569 64 A N -1.445 121.387 122.820 0.021 0.000 1.969 64 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 64 A C 2.748 180.329 177.584 -0.006 0.000 1.169 64 A CA 3.346 55.380 52.037 -0.007 0.000 0.635 64 A CB -1.115 17.851 19.000 -0.057 0.000 0.810 64 A HN 2.279 nan 8.150 nan 0.000 0.445 65 T N -2.516 112.037 114.554 -0.003 0.000 2.777 65 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 65 T C 1.962 176.709 174.700 0.079 0.000 1.040 65 T CA 1.538 63.635 62.100 -0.005 0.000 1.141 65 T CB -1.053 67.857 68.868 0.070 0.000 0.868 65 T HN 0.394 nan 8.240 nan 0.000 0.444 66 G N 1.316 110.193 108.800 0.129 0.000 2.440 66 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 66 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 66 G C 1.520 176.509 174.900 0.148 0.000 1.154 66 G CA 0.857 46.054 45.100 0.162 0.000 0.767 66 G HN 0.626 nan 8.290 nan 0.000 0.552 67 E N -0.626 119.635 120.200 0.102 0.000 2.077 67 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 67 E C 2.156 178.796 176.600 0.067 0.000 0.989 67 E CA 1.071 57.516 56.400 0.074 0.000 0.800 67 E CB -0.191 29.539 29.700 0.050 0.000 0.746 67 E HN 0.652 nan 8.360 nan 0.000 0.452 68 H N 0.155 119.211 119.070 -0.024 0.000 2.357 68 H HA -0.115 4.442 4.556 0.000 0.000 0.301 68 H C 2.004 177.326 175.328 -0.010 0.000 1.082 68 H CA 1.338 57.354 56.048 -0.054 0.000 1.342 68 H CB -0.015 29.634 29.762 -0.188 0.000 1.389 68 H HN 0.084 nan 8.280 nan 0.000 0.511 69 L N -0.036 121.252 121.223 0.108 0.000 2.012 69 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 69 L C 2.193 179.116 176.870 0.089 0.000 1.073 69 L CA 1.471 56.354 54.840 0.071 0.000 0.748 69 L CB -0.898 41.194 42.059 0.055 0.000 0.891 69 L HN 0.228 nan 8.230 nan 0.000 0.431 70 V N -1.044 118.970 119.914 0.168 0.000 2.295 70 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 70 V C 2.766 178.896 176.094 0.060 0.000 1.049 70 V CA 1.916 64.328 62.300 0.186 0.000 1.024 70 V CB -0.795 31.112 31.823 0.140 0.000 0.648 70 V HN 0.631 nan 8.190 nan 0.000 0.447 71 S N -0.641 115.044 115.700 -0.025 0.000 2.382 71 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 71 S C 1.909 176.444 174.600 -0.108 0.000 1.027 71 S CA 1.506 59.651 58.200 -0.092 0.000 0.991 71 S CB -0.308 62.784 63.200 -0.180 0.000 0.823 71 S HN 0.497 nan 8.310 nan 0.000 0.469 72 L N 0.792 121.934 121.223 -0.135 0.000 2.046 72 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 72 L C 2.338 179.202 176.870 -0.010 0.000 1.077 72 L CA 1.109 55.905 54.840 -0.073 0.000 0.747 72 L CB -0.477 41.568 42.059 -0.025 0.000 0.896 72 L HN 0.337 nan 8.230 nan 0.000 0.432 73 L N -0.691 120.540 121.223 0.014 0.000 2.109 73 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 73 L C 2.871 179.764 176.870 0.038 0.000 1.086 73 L CA 0.869 55.733 54.840 0.040 0.000 0.760 73 L CB -0.710 41.399 42.059 0.083 0.000 0.910 73 L HN 0.222 nan 8.230 nan 0.000 0.437 74 A N 0.142 122.980 122.820 0.029 0.000 1.908 74 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 74 A C 1.855 179.443 177.584 0.008 0.000 1.181 74 A CA 2.089 54.136 52.037 0.016 0.000 0.627 74 A CB -0.495 18.508 19.000 0.005 0.000 0.818 74 A HN 0.355 nan 8.150 nan 0.000 0.445 75 D N -0.313 120.086 120.400 -0.001 0.000 2.312 75 D HA -0.044 4.596 4.640 -0.000 0.000 0.211 75 D C 1.258 177.566 176.300 0.013 0.000 0.964 75 D CA 0.880 54.880 54.000 -0.000 0.000 0.877 75 D CB -0.219 40.575 40.800 -0.010 0.000 0.924 75 D HN 0.676 nan 8.370 nan 0.000 0.515 76 E N 0.093 120.308 120.200 0.026 0.000 2.463 76 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 76 E C -0.350 176.276 176.600 0.043 0.000 1.041 76 E CA -0.212 56.215 56.400 0.046 0.000 0.879 76 E CB -0.231 29.512 29.700 0.073 0.000 0.997 76 E HN 0.233 nan 8.360 nan 0.000 0.478 77 N N 0.132 118.848 118.700 0.027 0.000 2.708 77 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 77 N C -0.944 174.580 175.510 0.025 0.000 1.097 77 N CA 0.106 53.169 53.050 0.021 0.000 0.710 77 N CB -0.906 37.589 38.487 0.013 0.000 1.032 77 N HN -0.046 nan 8.380 nan 0.000 0.551 78 V N 0.838 120.773 119.914 0.034 0.000 2.408 78 V HA 0.238 4.358 4.120 -0.000 0.000 0.267 78 V C -1.637 174.480 176.094 0.038 0.000 1.047 78 V CA -1.257 61.064 62.300 0.034 0.000 0.937 78 V CB 0.851 32.700 31.823 0.043 0.000 0.999 78 V HN -0.007 nan 8.190 nan 0.000 0.472 79 P HA 0.143 nan 4.420 nan 0.000 0.266 79 P C -0.605 176.722 177.300 0.046 0.000 1.195 79 P CA 0.288 63.395 63.100 0.011 0.000 0.768 79 P CB 0.814 32.496 31.700 -0.030 0.000 0.838 80 V N 2.048 121.987 119.914 0.042 0.000 2.876 80 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 80 V C -1.216 174.854 176.094 -0.040 0.000 1.085 80 V CA -0.799 61.528 62.300 0.045 0.000 0.945 80 V CB 2.060 33.930 31.823 0.077 0.000 1.017 80 V HN 0.612 nan 8.190 nan 0.000 0.428 81 A N 3.568 126.325 122.820 -0.106 0.000 2.457 81 A HA 0.771 5.091 4.320 -0.000 0.000 0.283 81 A C -0.190 177.216 177.584 -0.296 0.000 1.166 81 A CA -0.087 51.873 52.037 -0.129 0.000 0.740 81 A CB 1.077 20.062 19.000 -0.024 0.000 1.181 81 A HN 1.054 nan 8.150 nan 0.000 0.446 82 T N -0.907 113.441 114.554 -0.345 0.000 2.943 82 T HA 0.712 5.062 4.350 -0.000 0.000 0.284 82 T C -0.339 174.217 174.700 -0.240 0.000 1.015 82 T CA -0.734 61.091 62.100 -0.459 0.000 1.042 82 T CB 1.633 70.211 68.868 -0.483 0.000 1.055 82 T HN 0.479 nan 8.240 nan 0.000 0.500 83 V N 2.204 121.998 119.914 -0.201 0.000 2.417 83 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 83 V C 0.077 176.131 176.094 -0.067 0.000 1.024 83 V CA -0.906 61.330 62.300 -0.106 0.000 0.861 83 V CB 1.509 33.283 31.823 -0.081 0.000 0.985 83 V HN 0.878 nan 8.190 nan 0.000 0.436 84 E N 3.366 123.540 120.200 -0.042 0.000 2.366 84 E HA 0.419 4.769 4.350 -0.000 0.000 0.266 84 E C 0.056 176.663 176.600 0.011 0.000 1.015 84 E CA 0.133 56.528 56.400 -0.009 0.000 0.906 84 E CB 1.513 31.211 29.700 -0.004 0.000 0.979 84 E HN 0.778 nan 8.360 nan 0.000 0.443 85 A N 4.109 126.948 122.820 0.033 0.000 2.337 85 A HA 0.317 4.637 4.320 -0.000 0.000 0.329 85 A C 1.074 178.688 177.584 0.050 0.000 1.146 85 A CA -0.638 51.423 52.037 0.039 0.000 0.800 85 A CB 1.056 20.083 19.000 0.045 0.000 1.220 85 A HN 0.408 nan 8.150 nan 0.000 0.472 86 K N 0.546 120.972 120.400 0.042 0.000 2.009 86 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 86 K C 0.094 176.738 176.600 0.072 0.000 1.049 86 K CA 1.296 57.614 56.287 0.053 0.000 0.929 86 K CB -0.169 32.354 32.500 0.038 0.000 0.714 86 K HN 0.819 nan 8.250 nan 0.000 0.440 87 D N 0.616 121.030 120.400 0.024 0.000 2.383 87 D HA -0.004 4.636 4.640 -0.000 0.000 0.252 87 D C -0.365 175.928 176.300 -0.012 0.000 1.166 87 D CA -0.382 53.590 54.000 -0.046 0.000 0.879 87 D CB 0.293 40.998 40.800 -0.159 0.000 1.164 87 D HN 0.015 nan 8.370 nan 0.000 0.462 88 W N 2.948 124.262 121.300 0.022 0.000 2.181 88 W HA 0.288 4.948 4.660 -0.000 0.000 0.335 88 W C -0.042 176.493 176.519 0.027 0.000 1.310 88 W CA -0.842 56.515 57.345 0.020 0.000 1.226 88 W CB -0.486 28.978 29.460 0.007 0.000 1.155 88 W HN 0.155 nan 8.180 nan 0.000 0.565 89 T N 6.568 121.243 114.554 0.203 0.000 2.822 89 T HA -0.031 4.319 4.350 -0.000 0.000 0.288 89 T C 0.780 175.571 174.700 0.153 0.000 0.991 89 T CA -0.194 61.980 62.100 0.124 0.000 1.176 89 T CB -0.217 68.740 68.868 0.148 0.000 0.951 89 T HN 0.295 nan 8.240 nan 0.000 0.526 90 R N 2.813 123.321 120.500 0.012 0.000 2.649 90 R HA 0.305 4.645 4.340 -0.000 0.000 0.270 90 R C 0.323 176.690 176.300 0.111 0.000 1.105 90 R CA -0.282 55.841 56.100 0.039 0.000 1.193 90 R CB 0.425 30.690 30.300 -0.058 0.000 1.120 90 R HN 0.679 nan 8.270 nan 0.000 0.561 91 Q N 1.162 121.049 119.800 0.145 0.000 2.310 91 Q HA 0.362 4.702 4.340 -0.000 0.000 0.270 91 Q C -0.706 175.377 176.000 0.140 0.000 1.025 91 Q CA -0.730 55.161 55.803 0.147 0.000 0.772 91 Q CB 2.075 30.923 28.738 0.184 0.000 1.253 91 Q HN 0.344 nan 8.270 nan 0.000 0.450 92 N N 1.460 120.238 118.700 0.129 0.000 2.476 92 N HA 0.495 5.235 4.740 -0.000 0.000 0.275 92 N C -1.263 174.372 175.510 0.210 0.000 1.190 92 N CA -0.537 52.618 53.050 0.175 0.000 0.977 92 N CB 1.070 39.666 38.487 0.182 0.000 1.200 92 N HN 0.373 nan 8.380 nan 0.000 0.515 93 L N 0.838 122.259 121.223 0.329 0.000 2.356 93 L HA 0.334 4.674 4.340 -0.000 0.000 0.277 93 L C -0.966 176.223 176.870 0.533 0.000 0.996 93 L CA -0.393 54.658 54.840 0.352 0.000 0.822 93 L CB 0.830 43.064 42.059 0.292 0.000 1.256 93 L HN 0.518 nan 8.230 nan 0.000 0.413 94 H N 4.712 123.884 119.070 0.170 0.000 2.595 94 H HA 0.526 5.082 4.556 -0.000 0.000 0.313 94 H C -1.067 174.357 175.328 0.161 0.000 1.023 94 H CA -0.962 55.170 56.048 0.140 0.000 1.218 94 H CB 1.743 31.555 29.762 0.084 0.000 1.403 94 H HN 0.342 nan 8.280 nan 0.000 0.477 95 V N 3.662 123.754 119.914 0.295 0.000 2.370 95 V HA 0.040 4.160 4.120 -0.000 0.000 0.283 95 V C -0.114 176.128 176.094 0.247 0.000 1.023 95 V CA -0.682 61.773 62.300 0.258 0.000 0.857 95 V CB 1.185 33.173 31.823 0.276 0.000 0.985 95 V HN 0.736 nan 8.190 nan 0.000 0.443 96 H N 3.882 123.027 119.070 0.125 0.000 2.604 96 H HA 0.568 5.124 4.556 0.000 0.000 0.306 96 H C -0.706 174.683 175.328 0.102 0.000 1.075 96 H CA -0.372 55.739 56.048 0.105 0.000 1.357 96 H CB 1.468 31.268 29.762 0.064 0.000 1.426 96 H HN 0.449 nan 8.280 nan 0.000 0.470 97 V N 6.424 126.191 119.914 -0.246 0.000 2.348 97 V HA 0.023 4.143 4.120 -0.000 0.000 0.270 97 V C 1.113 177.104 176.094 -0.172 0.000 1.037 97 V CA -0.178 62.059 62.300 -0.104 0.000 0.872 97 V CB 1.065 32.893 31.823 0.009 0.000 1.002 97 V HN 0.977 nan 8.190 nan 0.000 0.464 98 E N 3.720 123.951 120.200 0.051 0.000 2.085 98 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 98 E C 2.222 178.864 176.600 0.070 0.000 0.994 98 E CA 1.545 58.025 56.400 0.133 0.000 0.801 98 E CB -0.009 29.771 29.700 0.133 0.000 0.743 98 E HN 0.874 nan 8.360 nan 0.000 0.453 99 A N 0.814 123.660 122.820 0.044 0.000 1.972 99 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 99 A C 2.220 179.821 177.584 0.029 0.000 1.169 99 A CA 1.902 53.964 52.037 0.042 0.000 0.635 99 A CB -0.254 18.774 19.000 0.048 0.000 0.810 99 A HN 0.326 nan 8.150 nan 0.000 0.446 100 S N -3.189 112.515 115.700 0.008 0.000 2.505 100 S HA 0.406 4.876 4.470 -0.000 0.000 0.216 100 S C 1.492 176.073 174.600 -0.031 0.000 1.018 100 S CA 1.121 59.321 58.200 0.000 0.000 0.911 100 S CB 0.044 63.258 63.200 0.022 0.000 0.818 100 S HN 1.859 nan 8.310 nan 0.000 0.497 101 G N 1.239 109.994 108.800 -0.075 0.000 2.168 101 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 101 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 101 G C -0.207 174.561 174.900 -0.220 0.000 0.977 101 G CA 0.467 45.517 45.100 -0.084 0.000 0.659 101 G HN 0.637 nan 8.290 nan 0.000 0.533 102 E N 0.493 120.544 120.200 -0.248 0.000 2.349 102 E HA 0.480 4.830 4.350 -0.000 0.000 0.265 102 E C 0.627 177.057 176.600 -0.284 0.000 1.064 102 E CA -0.206 56.054 56.400 -0.234 0.000 0.886 102 E CB 0.440 30.029 29.700 -0.185 0.000 1.036 102 E HN 0.680 nan 8.360 nan 0.000 0.413 103 Q N 1.436 121.079 119.800 -0.261 0.000 2.342 103 Q HA 0.457 4.797 4.340 -0.000 0.000 0.267 103 Q C -1.369 174.417 176.000 -0.357 0.000 1.038 103 Q CA -0.837 54.879 55.803 -0.146 0.000 0.832 103 Q CB 1.297 30.006 28.738 -0.047 0.000 1.323 103 Q HN 0.458 nan 8.270 nan 0.000 0.448 104 Y N 0.571 120.765 120.300 -0.177 0.000 2.393 104 Y HA 0.505 5.055 4.550 0.000 0.000 0.341 104 Y C -0.540 175.073 175.900 -0.479 0.000 0.988 104 Y CA -0.879 57.013 58.100 -0.347 0.000 1.078 104 Y CB 2.405 40.707 38.460 -0.263 0.000 1.203 104 Y HN 0.534 nan 8.280 nan 0.000 0.453 105 R N 3.337 123.492 120.500 -0.575 0.000 2.422 105 R HA 0.431 4.771 4.340 -0.000 0.000 0.307 105 R C -1.895 174.099 176.300 -0.511 0.000 1.004 105 R CA -0.518 55.271 56.100 -0.519 0.000 0.882 105 R CB 0.959 30.933 30.300 -0.543 0.000 1.164 105 R HN 0.457 nan 8.270 nan 0.000 0.489 106 F N 2.468 122.460 119.950 0.070 0.000 2.371 106 F HA 0.311 4.838 4.527 0.000 0.000 0.363 106 F C 0.216 176.073 175.800 0.094 0.000 1.122 106 F CA -0.931 57.115 58.000 0.078 0.000 1.129 106 F CB 1.392 40.437 39.000 0.075 0.000 1.173 106 F HN 0.078 nan 8.300 nan 0.000 0.489 107 V N 5.714 125.734 119.914 0.178 0.000 2.293 107 V HA 0.345 4.465 4.120 -0.000 0.000 0.275 107 V C 0.135 176.297 176.094 0.114 0.000 1.021 107 V CA -0.563 61.816 62.300 0.131 0.000 0.815 107 V CB 0.916 32.782 31.823 0.072 0.000 1.025 107 V HN 0.766 nan 8.190 nan 0.000 0.448 108 M N 5.590 125.257 119.600 0.112 0.000 2.471 108 M HA 0.525 5.005 4.480 -0.000 0.000 0.309 108 M C -2.217 174.111 176.300 0.046 0.000 1.186 108 M CA -1.676 53.670 55.300 0.076 0.000 1.008 108 M CB 1.288 33.933 32.600 0.075 0.000 1.551 108 M HN 0.330 nan 8.290 nan 0.000 0.477 109 P HA 0.118 nan 4.420 nan 0.000 0.270 109 P C -0.281 177.015 177.300 -0.008 0.000 1.223 109 P CA -0.277 62.826 63.100 0.005 0.000 0.785 109 P CB 0.130 31.824 31.700 -0.010 0.000 0.923 110 G N 0.429 109.224 108.800 -0.008 0.000 2.636 110 G HA2 0.385 4.345 3.960 -0.000 0.000 0.246 110 G HA3 0.385 4.345 3.960 -0.000 0.000 0.246 110 G C -0.089 174.773 174.900 -0.062 0.000 1.216 110 G CA -0.072 45.016 45.100 -0.019 0.000 0.854 110 G HN 0.676 nan 8.290 nan 0.000 0.572 111 A N -0.031 122.730 122.820 -0.097 0.000 2.536 111 A HA 0.494 4.814 4.320 -0.000 0.000 0.234 111 A C 1.188 178.711 177.584 -0.102 0.000 1.076 111 A CA 0.549 52.483 52.037 -0.170 0.000 0.769 111 A CB -0.291 18.598 19.000 -0.185 0.000 1.020 111 A HN 2.010 nan 8.150 nan 0.000 0.508 112 A N 0.860 123.605 122.820 -0.125 0.000 2.445 112 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 112 A C -0.011 177.557 177.584 -0.028 0.000 1.075 112 A CA 0.032 52.028 52.037 -0.069 0.000 0.777 112 A CB -0.023 18.931 19.000 -0.076 0.000 1.013 112 A HN 0.845 nan 8.150 nan 0.000 0.493 113 L N 2.405 123.631 121.223 0.005 0.000 2.333 113 L HA 0.287 4.627 4.340 -0.000 0.000 0.280 113 L C -0.090 176.802 176.870 0.036 0.000 1.004 113 L CA -0.917 53.950 54.840 0.045 0.000 0.820 113 L CB 1.636 43.760 42.059 0.108 0.000 1.247 113 L HN 1.009 nan 8.230 nan 0.000 0.416 114 N N 1.556 120.280 118.700 0.039 0.000 2.379 114 N HA 0.068 4.808 4.740 -0.000 0.000 0.260 114 N C 0.475 176.021 175.510 0.061 0.000 1.254 114 N CA -0.449 52.619 53.050 0.031 0.000 0.958 114 N CB 0.569 39.069 38.487 0.022 0.000 1.208 114 N HN 0.471 nan 8.380 nan 0.000 0.532 115 E N -1.222 119.004 120.200 0.043 0.000 2.110 115 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 115 E C 0.609 177.273 176.600 0.106 0.000 0.988 115 E CA 1.322 57.760 56.400 0.064 0.000 0.804 115 E CB -0.103 29.613 29.700 0.025 0.000 0.745 115 E HN 0.752 nan 8.360 nan 0.000 0.458 116 D N 0.842 121.284 120.400 0.070 0.000 2.097 116 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 116 D C 1.518 177.857 176.300 0.065 0.000 0.989 116 D CA 1.340 55.375 54.000 0.058 0.000 0.827 116 D CB 0.078 40.899 40.800 0.035 0.000 0.966 116 D HN 0.147 nan 8.370 nan 0.000 0.456 117 E N -1.071 119.171 120.200 0.071 0.000 2.150 117 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 117 E C 1.846 178.491 176.600 0.075 0.000 0.985 117 E CA 0.524 56.958 56.400 0.058 0.000 0.814 117 E CB -0.281 29.453 29.700 0.058 0.000 0.752 117 E HN 0.366 nan 8.360 nan 0.000 0.466 118 F N 1.677 121.625 119.950 -0.004 0.000 2.146 118 F HA -0.129 4.398 4.527 0.000 0.000 0.298 118 F C 2.154 177.951 175.800 -0.006 0.000 1.096 118 F CA 1.404 59.403 58.000 -0.003 0.000 1.275 118 F CB 0.142 39.141 39.000 -0.002 0.000 1.008 118 F HN -0.201 nan 8.300 nan 0.000 0.480 119 R N -0.046 120.528 120.500 0.124 0.000 2.096 119 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 119 R C 2.230 178.485 176.300 -0.075 0.000 1.127 119 R CA 1.772 57.885 56.100 0.022 0.000 0.968 119 R CB -0.590 29.749 30.300 0.065 0.000 0.861 119 R HN 0.467 nan 8.270 nan 0.000 0.440 120 Q N 0.519 120.285 119.800 -0.056 0.000 2.096 120 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 120 Q C 2.256 178.178 176.000 -0.130 0.000 0.982 120 Q CA 1.360 57.118 55.803 -0.074 0.000 0.850 120 Q CB -0.145 28.565 28.738 -0.047 0.000 0.901 120 Q HN 0.348 nan 8.270 nan 0.000 0.422 121 L N 0.513 121.622 121.223 -0.191 0.000 2.017 121 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 121 L C 2.298 178.983 176.870 -0.307 0.000 1.073 121 L CA 1.244 55.932 54.840 -0.254 0.000 0.745 121 L CB -0.388 41.488 42.059 -0.304 0.000 0.894 121 L HN 0.235 nan 8.230 nan 0.000 0.432 122 E N -0.137 119.808 120.200 -0.424 0.000 2.070 122 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 122 E C 2.151 178.645 176.600 -0.177 0.000 1.004 122 E CA 1.460 57.673 56.400 -0.312 0.000 0.805 122 E CB -0.063 29.485 29.700 -0.252 0.000 0.744 122 E HN 0.458 nan 8.360 nan 0.000 0.451 123 E N 0.219 120.334 120.200 -0.141 0.000 2.049 123 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 123 E C 2.263 178.796 176.600 -0.110 0.000 1.007 123 E CA 1.080 57.420 56.400 -0.101 0.000 0.809 123 E CB 0.012 29.665 29.700 -0.078 0.000 0.749 123 E HN 0.219 nan 8.360 nan 0.000 0.450 124 Q N 0.172 119.899 119.800 -0.122 0.000 2.077 124 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 124 Q C 2.419 178.326 176.000 -0.154 0.000 0.989 124 Q CA 1.071 56.801 55.803 -0.121 0.000 0.853 124 Q CB -0.732 27.938 28.738 -0.114 0.000 0.907 124 Q HN 0.215 nan 8.270 nan 0.000 0.418 125 V N 1.263 121.078 119.914 -0.164 0.000 2.332 125 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 125 V C 2.346 178.331 176.094 -0.181 0.000 1.055 125 V CA 1.409 63.602 62.300 -0.179 0.000 1.038 125 V CB -0.524 31.208 31.823 -0.152 0.000 0.651 125 V HN 0.304 nan 8.190 nan 0.000 0.450 126 L N -0.479 120.659 121.223 -0.141 0.000 2.465 126 L HA -0.082 4.258 4.340 -0.000 0.000 0.224 126 L C 2.207 179.006 176.870 -0.118 0.000 1.145 126 L CA 0.950 55.722 54.840 -0.114 0.000 0.834 126 L CB -0.483 41.527 42.059 -0.082 0.000 0.944 126 L HN 0.426 nan 8.230 nan 0.000 0.451 127 E N 0.163 120.279 120.200 -0.140 0.000 2.435 127 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 127 E C 0.570 177.060 176.600 -0.184 0.000 1.029 127 E CA -0.108 56.214 56.400 -0.129 0.000 0.865 127 E CB 0.278 29.915 29.700 -0.105 0.000 0.833 127 E HN 0.422 nan 8.360 nan 0.000 0.510 128 I N 3.392 123.781 120.570 -0.301 0.000 2.648 128 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 128 I C 1.056 177.050 176.117 -0.205 0.000 1.153 128 I CA -0.195 60.837 61.300 -0.446 0.000 1.426 128 I CB 0.340 37.955 38.000 -0.643 0.000 1.381 128 I HN 0.095 nan 8.210 nan 0.000 0.571 129 E N 6.055 126.186 120.200 -0.114 0.000 2.404 129 E HA 0.027 4.377 4.350 -0.000 0.000 0.261 129 E C -0.218 176.366 176.600 -0.025 0.000 1.074 129 E CA -0.410 55.969 56.400 -0.036 0.000 0.917 129 E CB 0.903 30.612 29.700 0.014 0.000 0.965 129 E HN 0.483 nan 8.360 nan 0.000 0.433 130 S N 0.919 116.610 115.700 -0.016 0.000 2.552 130 S HA 0.314 4.784 4.470 -0.000 0.000 0.289 130 S C 1.175 175.781 174.600 0.010 0.000 1.304 130 S CA 0.978 59.174 58.200 -0.007 0.000 1.063 130 S CB -0.624 62.573 63.200 -0.005 0.000 0.848 130 S HN 0.985 nan 8.310 nan 0.000 0.499 131 G N 2.807 111.615 108.800 0.013 0.000 2.225 131 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.254 131 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.254 131 G C 0.356 175.281 174.900 0.043 0.000 0.988 131 G CA 0.162 45.277 45.100 0.024 0.000 0.625 131 G HN 1.472 nan 8.290 nan 0.000 0.527 132 A N -0.138 122.717 122.820 0.058 0.000 2.366 132 A HA 0.710 5.030 4.320 -0.000 0.000 0.249 132 A C 0.368 178.015 177.584 0.106 0.000 1.084 132 A CA 0.246 52.351 52.037 0.114 0.000 0.794 132 A CB 0.336 19.449 19.000 0.188 0.000 1.034 132 A HN 0.822 nan 8.150 nan 0.000 0.491 133 I N 0.648 121.305 120.570 0.145 0.000 2.412 133 I HA 0.350 4.520 4.170 -0.000 0.000 0.296 133 I C -0.644 175.571 176.117 0.164 0.000 0.987 133 I CA -0.476 60.893 61.300 0.114 0.000 1.180 133 I CB 1.627 39.676 38.000 0.082 0.000 1.340 133 I HN 0.524 nan 8.210 nan 0.000 0.455 134 L N 8.010 129.298 121.223 0.108 0.000 2.325 134 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 134 L C -0.796 176.122 176.870 0.079 0.000 1.004 134 L CA -0.427 54.478 54.840 0.109 0.000 0.823 134 L CB 1.645 43.734 42.059 0.051 0.000 1.236 134 L HN 0.290 nan 8.230 nan 0.000 0.415 135 V N 6.849 126.814 119.914 0.085 0.000 2.348 135 V HA 0.358 4.478 4.120 -0.000 0.000 0.270 135 V C 0.082 176.212 176.094 0.060 0.000 1.037 135 V CA -0.270 62.068 62.300 0.062 0.000 0.872 135 V CB 0.890 32.745 31.823 0.053 0.000 1.002 135 V HN 0.565 nan 8.190 nan 0.000 0.464 136 I N 4.603 125.204 120.570 0.051 0.000 2.291 136 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 136 I C 0.367 176.511 176.117 0.046 0.000 1.050 136 I CA 0.607 61.938 61.300 0.053 0.000 1.245 136 I CB 1.394 39.426 38.000 0.054 0.000 1.405 136 I HN 0.584 nan 8.210 nan 0.000 0.478 137 S N 4.520 120.247 115.700 0.044 0.000 2.614 137 S HA 0.924 5.394 4.470 -0.000 0.000 0.288 137 S C -0.340 174.278 174.600 0.030 0.000 1.137 137 S CA 0.126 58.345 58.200 0.032 0.000 0.992 137 S CB 1.034 64.247 63.200 0.022 0.000 1.026 137 S HN 1.107 nan 8.310 nan 0.000 0.486 138 G N 2.508 111.324 108.800 0.027 0.000 2.347 138 G HA2 0.183 4.143 3.960 -0.000 0.000 0.341 138 G HA3 0.183 4.143 3.960 -0.000 0.000 0.341 138 G C -0.414 174.503 174.900 0.028 0.000 1.287 138 G CA -0.246 44.868 45.100 0.024 0.000 0.984 138 G HN 1.633 nan 8.290 nan 0.000 0.526 139 S N -1.182 114.534 115.700 0.026 0.000 2.608 139 S HA 0.595 5.065 4.470 -0.000 0.000 0.261 139 S C 0.147 174.767 174.600 0.033 0.000 1.314 139 S CA -0.136 58.079 58.200 0.025 0.000 0.992 139 S CB 1.553 64.766 63.200 0.020 0.000 0.935 139 S HN 1.709 nan 8.310 nan 0.000 0.564 140 L N 2.587 123.826 121.223 0.027 0.000 2.264 140 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 140 L C -2.199 174.681 176.870 0.017 0.000 1.044 140 L CA -1.945 52.912 54.840 0.028 0.000 0.807 140 L CB 0.587 42.653 42.059 0.011 0.000 1.192 140 L HN 0.560 nan 8.230 nan 0.000 0.425 141 P HA 0.275 nan 4.420 nan 0.000 0.274 141 P C -2.762 174.533 177.300 -0.009 0.000 1.237 141 P CA -1.367 61.739 63.100 0.010 0.000 0.793 141 P CB -0.272 31.445 31.700 0.029 0.000 0.977 142 P HA 0.001 nan 4.420 nan 0.000 0.268 142 P C 0.986 178.265 177.300 -0.035 0.000 1.208 142 P CA 1.008 64.088 63.100 -0.033 0.000 0.777 142 P CB -0.065 31.610 31.700 -0.042 0.000 0.875 143 G N 0.268 109.042 108.800 -0.044 0.000 2.213 143 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 143 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 143 G C -0.165 174.686 174.900 -0.083 0.000 0.991 143 G CA -0.017 45.054 45.100 -0.048 0.000 0.629 143 G HN 0.558 nan 8.290 nan 0.000 0.517 144 V N 2.279 122.130 119.914 -0.104 0.000 2.350 144 V HA 0.415 4.535 4.120 -0.000 0.000 0.276 144 V C 0.698 176.670 176.094 -0.203 0.000 1.028 144 V CA -0.759 61.409 62.300 -0.219 0.000 0.860 144 V CB 1.435 33.124 31.823 -0.224 0.000 0.990 144 V HN 0.314 nan 8.190 nan 0.000 0.453 145 K N 3.577 123.834 120.400 -0.238 0.000 2.326 145 K HA 0.291 4.611 4.320 -0.000 0.000 0.275 145 K C 0.950 177.443 176.600 -0.178 0.000 1.018 145 K CA -0.329 55.855 56.287 -0.170 0.000 0.962 145 K CB 1.021 33.434 32.500 -0.144 0.000 0.953 145 K HN 0.492 nan 8.250 nan 0.000 0.475 146 L N 2.430 123.589 121.223 -0.107 0.000 2.079 146 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 146 L C 2.269 179.097 176.870 -0.070 0.000 1.081 146 L CA 1.240 56.035 54.840 -0.075 0.000 0.752 146 L CB -0.434 41.599 42.059 -0.043 0.000 0.896 146 L HN 0.689 nan 8.230 nan 0.000 0.433 147 E N 0.155 120.311 120.200 -0.073 0.000 2.204 147 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 147 E C 1.766 178.330 176.600 -0.059 0.000 0.990 147 E CA 0.907 57.276 56.400 -0.052 0.000 0.821 147 E CB -0.376 29.296 29.700 -0.045 0.000 0.750 147 E HN 0.445 nan 8.360 nan 0.000 0.477 148 K N 1.055 121.367 120.400 -0.147 0.000 2.103 148 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 148 K C 2.319 178.906 176.600 -0.022 0.000 1.052 148 K CA 0.248 56.413 56.287 -0.203 0.000 0.945 148 K CB -0.575 31.523 32.500 -0.669 0.000 0.722 148 K HN 0.203 nan 8.250 nan 0.000 0.443 149 L N 1.245 122.445 121.223 -0.040 0.000 1.994 149 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 149 L C 1.986 178.923 176.870 0.113 0.000 1.071 149 L CA 1.734 56.651 54.840 0.129 0.000 0.745 149 L CB -0.675 41.420 42.059 0.062 0.000 0.892 149 L HN 0.207 nan 8.230 nan 0.000 0.431 150 T N -0.624 113.961 114.554 0.052 0.000 2.653 150 T HA -0.321 4.029 4.350 -0.000 0.000 0.268 150 T C 1.761 176.495 174.700 0.058 0.000 1.035 150 T CA 1.833 63.959 62.100 0.043 0.000 1.154 150 T CB -0.277 68.603 68.868 0.019 0.000 0.862 150 T HN 0.416 nan 8.240 nan 0.000 0.441 151 Q N 0.162 120.004 119.800 0.069 0.000 2.050 151 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 151 Q C 2.405 178.467 176.000 0.103 0.000 0.980 151 Q CA 1.204 57.054 55.803 0.080 0.000 0.840 151 Q CB -0.376 28.412 28.738 0.083 0.000 0.898 151 Q HN 0.475 nan 8.270 nan 0.000 0.424 152 L N 0.627 121.953 121.223 0.172 0.000 1.989 152 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 152 L C 2.088 178.993 176.870 0.058 0.000 1.071 152 L CA 1.256 56.168 54.840 0.121 0.000 0.749 152 L CB -0.223 41.934 42.059 0.164 0.000 0.890 152 L HN 0.263 nan 8.230 nan 0.000 0.431 153 I N -0.556 120.054 120.570 0.068 0.000 2.226 153 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 153 I C 2.598 178.732 176.117 0.027 0.000 1.100 153 I CA 1.397 62.721 61.300 0.041 0.000 1.374 153 I CB -1.334 36.692 38.000 0.043 0.000 1.057 153 I HN 0.315 nan 8.210 nan 0.000 0.413 154 S N 1.849 117.568 115.700 0.031 0.000 2.359 154 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 154 S C 2.367 176.975 174.600 0.014 0.000 1.038 154 S CA 1.614 59.827 58.200 0.021 0.000 1.051 154 S CB -0.699 62.515 63.200 0.023 0.000 0.944 154 S HN 0.564 nan 8.310 nan 0.000 0.433 155 A N 1.925 124.754 122.820 0.016 0.000 1.917 155 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 155 A C 2.425 180.002 177.584 -0.011 0.000 1.182 155 A CA 2.055 54.094 52.037 0.003 0.000 0.633 155 A CB -1.333 17.670 19.000 0.005 0.000 0.819 155 A HN 0.580 nan 8.150 nan 0.000 0.448 156 A N -0.784 122.028 122.820 -0.013 0.000 1.865 156 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 156 A C 2.139 179.713 177.584 -0.017 0.000 1.191 156 A CA 1.762 53.783 52.037 -0.026 0.000 0.623 156 A CB -0.642 18.343 19.000 -0.024 0.000 0.826 156 A HN 0.669 nan 8.150 nan 0.000 0.444 157 Q N -0.642 119.156 119.800 -0.005 0.000 2.172 157 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 157 Q C 1.762 177.761 176.000 -0.002 0.000 0.964 157 Q CA 1.318 57.121 55.803 -0.000 0.000 0.855 157 Q CB -0.158 28.584 28.738 0.007 0.000 0.918 157 Q HN 0.608 nan 8.270 nan 0.000 0.444 158 K N 0.561 120.959 120.400 -0.003 0.000 2.519 158 K HA -0.119 4.201 4.320 -0.000 0.000 0.196 158 K C 1.207 177.802 176.600 -0.009 0.000 1.041 158 K CA 0.831 57.116 56.287 -0.004 0.000 0.954 158 K CB 0.212 32.711 32.500 -0.002 0.000 0.774 158 K HN 0.242 nan 8.250 nan 0.000 0.480 159 Q N -1.007 118.784 119.800 -0.014 0.000 2.159 159 Q HA 0.156 4.496 4.340 -0.000 0.000 0.217 159 Q C 0.540 176.529 176.000 -0.018 0.000 0.818 159 Q CA 0.368 56.159 55.803 -0.020 0.000 1.008 159 Q CB 1.570 30.288 28.738 -0.033 0.000 1.148 159 Q HN 0.386 nan 8.270 nan 0.000 0.491 160 G N 1.975 110.769 108.800 -0.010 0.000 2.148 160 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 160 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 160 G C 0.201 175.098 174.900 -0.004 0.000 0.981 160 G CA -0.055 45.042 45.100 -0.005 0.000 0.670 160 G HN 0.369 nan 8.290 nan 0.000 0.528 161 I N 1.152 121.714 120.570 -0.013 0.000 2.517 161 I HA 0.222 4.392 4.170 -0.000 0.000 0.285 161 I C 1.119 177.239 176.117 0.005 0.000 1.106 161 I CA -0.211 61.082 61.300 -0.012 0.000 1.402 161 I CB 0.522 38.498 38.000 -0.040 0.000 1.399 161 I HN 0.056 nan 8.210 nan 0.000 0.535 162 R N 5.489 126.000 120.500 0.020 0.000 2.216 162 R HA 0.379 4.719 4.340 -0.000 0.000 0.332 162 R C -1.092 175.227 176.300 0.032 0.000 1.056 162 R CA -0.483 55.633 56.100 0.026 0.000 0.901 162 R CB 0.615 30.934 30.300 0.031 0.000 1.039 162 R HN 0.585 nan 8.270 nan 0.000 0.456 163 C N 5.118 124.434 119.300 0.027 0.000 2.319 163 C HA 0.507 4.967 4.460 -0.000 0.000 0.335 163 C C 0.418 175.428 174.990 0.033 0.000 1.274 163 C CA -0.595 58.441 59.018 0.031 0.000 1.806 163 C CB -0.085 27.670 27.740 0.025 0.000 2.329 163 C HN 0.734 nan 8.230 nan 0.000 0.524 164 I N 3.607 124.200 120.570 0.039 0.000 2.406 164 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 164 I C -0.600 175.538 176.117 0.036 0.000 0.999 164 I CA -0.370 60.952 61.300 0.037 0.000 1.124 164 I CB 1.535 39.559 38.000 0.040 0.000 1.289 164 I HN 0.260 nan 8.210 nan 0.000 0.441 165 V N 4.646 124.579 119.914 0.032 0.000 2.448 165 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 165 V C -0.824 175.286 176.094 0.027 0.000 1.025 165 V CA -0.418 61.900 62.300 0.031 0.000 0.859 165 V CB 2.048 33.889 31.823 0.030 0.000 0.988 165 V HN 0.658 nan 8.190 nan 0.000 0.431 166 D N 2.976 123.391 120.400 0.026 0.000 2.476 166 D HA 0.633 5.273 4.640 -0.000 0.000 0.251 166 D C -0.656 175.657 176.300 0.021 0.000 1.291 166 D CA 0.196 54.209 54.000 0.020 0.000 0.939 166 D CB 1.981 42.791 40.800 0.016 0.000 1.221 166 D HN 0.506 nan 8.370 nan 0.000 0.567 167 S N 1.603 117.314 115.700 0.019 0.000 2.790 167 S HA 0.850 5.320 4.470 -0.000 0.000 0.292 167 S C -1.412 173.196 174.600 0.013 0.000 1.197 167 S CA -0.286 57.925 58.200 0.019 0.000 0.851 167 S CB 0.918 64.133 63.200 0.024 0.000 1.217 167 S HN 0.567 nan 8.310 nan 0.000 0.526 168 S N -0.455 115.253 115.700 0.012 0.000 2.671 168 S HA 0.855 5.325 4.470 -0.000 0.000 0.277 168 S C 0.632 175.236 174.600 0.007 0.000 1.165 168 S CA 0.070 58.275 58.200 0.008 0.000 0.822 168 S CB 0.516 63.719 63.200 0.006 0.000 1.150 168 S HN 2.236 nan 8.310 nan 0.000 0.479 169 G N 1.374 110.177 108.800 0.005 0.000 2.594 169 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.297 169 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.297 169 G C 0.484 175.385 174.900 0.003 0.000 1.273 169 G CA 0.757 45.859 45.100 0.003 0.000 0.974 169 G HN 0.946 nan 8.290 nan 0.000 0.552 170 E N 0.361 120.561 120.200 0.000 0.000 2.150 170 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 170 E C 2.980 179.579 176.600 -0.000 0.000 0.985 170 E CA 1.204 57.603 56.400 -0.002 0.000 0.814 170 E CB -0.258 29.438 29.700 -0.007 0.000 0.752 170 E HN 0.713 nan 8.360 nan 0.000 0.466 171 A N 1.175 123.996 122.820 0.002 0.000 1.972 171 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 171 A C 2.138 179.731 177.584 0.015 0.000 1.169 171 A CA 0.958 53.000 52.037 0.009 0.000 0.635 171 A CB -0.382 18.627 19.000 0.014 0.000 0.810 171 A HN 0.222 nan 8.150 nan 0.000 0.446 172 L N -0.204 121.027 121.223 0.013 0.000 2.072 172 L HA -0.044 4.295 4.340 -0.000 0.000 0.205 172 L C 2.475 179.353 176.870 0.013 0.000 1.079 172 L CA 2.474 57.323 54.840 0.015 0.000 0.752 172 L CB -0.665 41.402 42.059 0.012 0.000 0.906 172 L HN 0.272 nan 8.230 nan 0.000 0.436 173 S N -0.017 115.688 115.700 0.009 0.000 2.368 173 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 173 S C 2.091 176.696 174.600 0.008 0.000 1.030 173 S CA 1.098 59.303 58.200 0.007 0.000 0.999 173 S CB -0.621 62.581 63.200 0.004 0.000 0.844 173 S HN 0.660 nan 8.310 nan 0.000 0.459 174 A N 1.777 124.602 122.820 0.008 0.000 1.855 174 A HA 0.145 4.465 4.320 -0.000 0.000 0.215 174 A C 2.396 179.991 177.584 0.018 0.000 1.191 174 A CA 1.654 53.696 52.037 0.008 0.000 0.613 174 A CB -1.231 17.769 19.000 0.001 0.000 0.829 174 A HN 0.518 nan 8.150 nan 0.000 0.442 175 A N -0.634 122.201 122.820 0.025 0.000 1.978 175 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 175 A C 1.954 179.555 177.584 0.027 0.000 1.170 175 A CA 1.523 53.580 52.037 0.033 0.000 0.636 175 A CB -0.479 18.543 19.000 0.037 0.000 0.810 175 A HN 0.473 nan 8.150 nan 0.000 0.448 176 L N -1.336 119.899 121.223 0.020 0.000 2.607 176 L HA 0.117 4.457 4.340 -0.000 0.000 0.228 176 L C 2.630 179.509 176.870 0.015 0.000 1.123 176 L CA 0.405 55.255 54.840 0.018 0.000 0.890 176 L CB -0.199 41.869 42.059 0.015 0.000 1.103 176 L HN 0.422 nan 8.230 nan 0.000 0.468 177 A N 1.063 123.892 122.820 0.014 0.000 1.898 177 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 177 A C 1.953 179.544 177.584 0.011 0.000 1.181 177 A CA 1.463 53.507 52.037 0.011 0.000 0.620 177 A CB -0.364 18.641 19.000 0.009 0.000 0.819 177 A HN 0.392 nan 8.150 nan 0.000 0.442 178 I N -1.331 119.248 120.570 0.014 0.000 2.928 178 I HA 0.314 4.484 4.170 -0.000 0.000 0.266 178 I C 1.359 177.483 176.117 0.012 0.000 1.234 178 I CA 0.270 61.578 61.300 0.013 0.000 1.483 178 I CB -1.515 36.495 38.000 0.016 0.000 1.097 178 I HN 0.472 nan 8.210 nan 0.000 0.455 179 G N 1.215 110.023 108.800 0.013 0.000 2.782 179 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.228 179 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.228 179 G C 0.194 175.102 174.900 0.013 0.000 1.372 179 G CA -0.092 45.015 45.100 0.012 0.000 0.862 179 G HN 0.531 nan 8.290 nan 0.000 0.547 180 N N -1.816 116.892 118.700 0.013 0.000 2.741 180 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 180 N C 0.556 176.075 175.510 0.015 0.000 1.112 180 N CA 0.610 53.668 53.050 0.013 0.000 0.750 180 N CB -0.750 37.744 38.487 0.011 0.000 1.119 180 N HN 0.742 nan 8.380 nan 0.000 0.561 181 I N 1.231 121.811 120.570 0.017 0.000 2.618 181 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 181 I C 1.946 178.075 176.117 0.020 0.000 1.146 181 I CA 0.646 61.958 61.300 0.020 0.000 1.425 181 I CB 0.846 38.859 38.000 0.021 0.000 1.383 181 I HN 0.169 nan 8.210 nan 0.000 0.562 182 E N 4.868 125.082 120.200 0.023 0.000 2.058 182 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 182 E C -0.138 176.477 176.600 0.025 0.000 0.997 182 E CA 1.431 57.845 56.400 0.024 0.000 0.801 182 E CB 0.167 29.883 29.700 0.027 0.000 0.746 182 E HN 0.471 nan 8.360 nan 0.000 0.450 183 L N -0.815 120.424 121.223 0.027 0.000 2.513 183 L HA 0.497 4.837 4.340 -0.000 0.000 0.261 183 L C -1.847 175.039 176.870 0.026 0.000 0.945 183 L CA -0.837 54.020 54.840 0.028 0.000 0.848 183 L CB 2.070 44.148 42.059 0.032 0.000 1.334 183 L HN -0.167 nan 8.230 nan 0.000 0.407 184 V N 4.937 124.865 119.914 0.024 0.000 2.656 184 V HA 0.587 4.707 4.120 -0.000 0.000 0.307 184 V C -0.836 175.270 176.094 0.020 0.000 1.051 184 V CA -0.539 61.774 62.300 0.022 0.000 0.893 184 V CB 1.916 33.750 31.823 0.019 0.000 0.999 184 V HN 0.869 nan 8.190 nan 0.000 0.426 185 K N 8.128 128.539 120.400 0.019 0.000 2.533 185 K HA 0.476 4.796 4.320 -0.000 0.000 0.207 185 K C -2.704 173.903 176.600 0.012 0.000 1.052 185 K CA -1.797 54.499 56.287 0.016 0.000 1.030 185 K CB 1.394 33.903 32.500 0.015 0.000 1.522 185 K HN 0.510 nan 8.250 nan 0.000 0.543 186 P HA 0.058 nan 4.420 nan 0.000 0.278 186 P C -0.776 176.527 177.300 0.005 0.000 1.238 186 P CA -0.388 62.717 63.100 0.008 0.000 0.794 186 P CB 0.745 32.449 31.700 0.008 0.000 0.955 187 N N 1.620 120.321 118.700 0.002 0.000 2.374 187 N HA 0.028 4.768 4.740 -0.000 0.000 0.284 187 N C 1.111 176.620 175.510 -0.001 0.000 1.280 187 N CA -0.112 52.937 53.050 -0.001 0.000 0.963 187 N CB -0.312 38.171 38.487 -0.006 0.000 1.141 187 N HN 0.352 nan 8.380 nan 0.000 0.565 188 Q N -0.758 119.040 119.800 -0.003 0.000 2.050 188 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 188 Q C 1.675 177.674 176.000 -0.002 0.000 0.980 188 Q CA 2.012 57.814 55.803 -0.002 0.000 0.840 188 Q CB -0.248 28.488 28.738 -0.004 0.000 0.898 188 Q HN 0.806 nan 8.270 nan 0.000 0.424 189 K N 0.440 120.837 120.400 -0.004 0.000 2.217 189 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 189 K C 1.462 178.061 176.600 -0.002 0.000 1.051 189 K CA 1.305 57.590 56.287 -0.004 0.000 0.952 189 K CB 0.037 32.533 32.500 -0.006 0.000 0.736 189 K HN 0.157 nan 8.250 nan 0.000 0.453 190 E N 1.019 121.218 120.200 -0.001 0.000 2.072 190 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 190 E C 1.962 178.564 176.600 0.003 0.000 0.985 190 E CA 0.891 57.291 56.400 0.002 0.000 0.801 190 E CB -0.110 29.592 29.700 0.003 0.000 0.750 190 E HN 0.186 nan 8.360 nan 0.000 0.452 191 L N 0.881 122.106 121.223 0.003 0.000 2.017 191 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 191 L C 2.393 179.265 176.870 0.003 0.000 1.073 191 L CA 1.898 56.740 54.840 0.004 0.000 0.745 191 L CB -0.747 41.315 42.059 0.004 0.000 0.894 191 L HN 0.017 nan 8.230 nan 0.000 0.432 192 S N -0.733 114.967 115.700 0.002 0.000 2.359 192 S HA -0.244 4.226 4.470 -0.000 0.000 0.223 192 S C 2.150 176.751 174.600 0.001 0.000 1.039 192 S CA 1.566 59.767 58.200 0.001 0.000 1.042 192 S CB -0.583 62.617 63.200 -0.000 0.000 0.915 192 S HN 0.657 nan 8.310 nan 0.000 0.439 193 A N 1.170 123.990 122.820 0.001 0.000 1.930 193 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 193 A C 2.177 179.762 177.584 0.002 0.000 1.175 193 A CA 1.619 53.657 52.037 0.001 0.000 0.627 193 A CB -0.852 18.148 19.000 0.001 0.000 0.815 193 A HN 0.599 nan 8.150 nan 0.000 0.443 194 L N -0.511 120.714 121.223 0.003 0.000 1.994 194 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 194 L C 2.223 179.095 176.870 0.004 0.000 1.071 194 L CA 2.162 57.004 54.840 0.004 0.000 0.745 194 L CB -0.629 41.434 42.059 0.006 0.000 0.892 194 L HN 0.126 nan 8.230 nan 0.000 0.431 195 V N 0.608 120.524 119.914 0.004 0.000 3.461 195 V HA 0.014 4.134 4.120 -0.000 0.000 0.267 195 V C 0.834 176.930 176.094 0.002 0.000 1.186 195 V CA 0.960 63.262 62.300 0.003 0.000 1.154 195 V CB -1.163 30.663 31.823 0.004 0.000 0.802 195 V HN 0.986 nan 8.190 nan 0.000 0.474 196 N N 1.542 120.243 118.700 0.002 0.000 2.727 196 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 196 N C -0.135 175.376 175.510 0.001 0.000 1.040 196 N CA 1.314 54.364 53.050 0.001 0.000 0.712 196 N CB -0.680 37.808 38.487 0.001 0.000 0.912 196 N HN 0.866 nan 8.380 nan 0.000 0.545 197 R N -1.103 119.397 120.500 0.001 0.000 2.664 197 R HA 0.339 4.679 4.340 -0.000 0.000 0.266 197 R C -1.001 175.299 176.300 0.001 0.000 1.046 197 R CA -1.146 54.954 56.100 0.001 0.000 0.885 197 R CB 0.774 31.075 30.300 0.001 0.000 1.254 197 R HN 0.226 nan 8.270 nan 0.000 0.465 198 E N 3.291 123.491 120.200 0.000 0.000 2.414 198 E HA 0.097 4.447 4.350 -0.000 0.000 0.263 198 E C -0.496 176.104 176.600 0.000 0.000 1.000 198 E CA -0.284 56.116 56.400 -0.000 0.000 0.914 198 E CB 0.763 30.463 29.700 -0.000 0.000 0.948 198 E HN 0.379 nan 8.360 nan 0.000 0.444 199 L N 3.479 124.702 121.223 -0.000 0.000 2.321 199 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 199 L C 0.987 177.856 176.870 -0.000 0.000 1.050 199 L CA -0.324 54.516 54.840 0.000 0.000 0.893 199 L CB 0.477 42.537 42.059 0.000 0.000 1.272 199 L HN 0.773 nan 8.230 nan 0.000 0.435 200 T N -2.759 111.795 114.554 -0.000 0.000 2.969 200 T HA 0.162 4.512 4.350 -0.000 0.000 0.250 200 T C 0.814 175.514 174.700 -0.000 0.000 1.021 200 T CA -0.246 61.853 62.100 -0.001 0.000 1.003 200 T CB 0.403 69.271 68.868 -0.001 0.000 1.040 200 T HN 0.245 nan 8.240 nan 0.000 0.492 201 Q N 1.538 121.338 119.800 0.000 0.000 2.227 201 Q HA 0.394 4.734 4.340 -0.000 0.000 0.245 201 Q C -1.902 174.099 176.000 0.001 0.000 0.926 201 Q CA -2.698 53.105 55.803 0.000 0.000 0.895 201 Q CB 1.171 29.910 28.738 0.001 0.000 1.230 201 Q HN 0.052 nan 8.270 nan 0.000 0.450 202 P HA -0.159 nan 4.420 nan 0.000 0.216 202 P C 0.328 177.629 177.300 0.002 0.000 1.153 202 P CA 1.385 64.486 63.100 0.001 0.000 0.858 202 P CB 0.374 32.075 31.700 0.001 0.000 0.789 203 D N -1.653 118.748 120.400 0.002 0.000 2.339 203 D HA -0.043 4.597 4.640 -0.000 0.000 0.217 203 D C 0.947 177.249 176.300 0.003 0.000 1.050 203 D CA 0.294 54.295 54.000 0.002 0.000 0.856 203 D CB -0.060 40.741 40.800 0.002 0.000 0.922 203 D HN 0.087 nan 8.370 nan 0.000 0.518 204 D N 0.157 120.559 120.400 0.002 0.000 2.117 204 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 204 D C 2.292 178.594 176.300 0.003 0.000 0.987 204 D CA 0.559 54.561 54.000 0.002 0.000 0.829 204 D CB -0.024 40.777 40.800 0.002 0.000 0.961 204 D HN 0.060 nan 8.370 nan 0.000 0.460 205 V N 0.981 120.896 119.914 0.003 0.000 2.255 205 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 205 V C 2.616 178.713 176.094 0.005 0.000 1.051 205 V CA 1.731 64.034 62.300 0.004 0.000 1.018 205 V CB -0.440 31.385 31.823 0.004 0.000 0.641 205 V HN 0.177 nan 8.190 nan 0.000 0.445 206 R N 0.110 120.613 120.500 0.005 0.000 2.096 206 R HA -0.255 4.085 4.340 -0.000 0.000 0.240 206 R C 2.393 178.697 176.300 0.006 0.000 1.139 206 R CA 2.227 58.330 56.100 0.006 0.000 0.952 206 R CB -0.217 30.086 30.300 0.006 0.000 0.854 206 R HN 0.438 nan 8.270 nan 0.000 0.436 207 K N -0.294 120.109 120.400 0.005 0.000 2.057 207 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 207 K C 2.025 178.628 176.600 0.005 0.000 1.050 207 K CA 1.398 57.687 56.287 0.005 0.000 0.935 207 K CB -0.134 32.368 32.500 0.004 0.000 0.715 207 K HN 0.261 nan 8.250 nan 0.000 0.439 208 A N 1.094 123.917 122.820 0.005 0.000 1.898 208 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 208 A C 2.336 179.924 177.584 0.006 0.000 1.181 208 A CA 1.836 53.876 52.037 0.005 0.000 0.620 208 A CB -0.823 18.180 19.000 0.005 0.000 0.819 208 A HN 0.323 nan 8.150 nan 0.000 0.442 209 A N -0.982 121.842 122.820 0.007 0.000 1.877 209 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 209 A C 2.166 179.756 177.584 0.009 0.000 1.186 209 A CA 2.136 54.178 52.037 0.009 0.000 0.620 209 A CB -0.548 18.458 19.000 0.010 0.000 0.822 209 A HN 0.524 nan 8.150 nan 0.000 0.443 210 Q N -0.027 119.778 119.800 0.008 0.000 2.084 210 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 210 Q C 1.937 177.941 176.000 0.007 0.000 0.978 210 Q CA 2.146 57.954 55.803 0.008 0.000 0.844 210 Q CB -0.347 28.395 28.738 0.007 0.000 0.898 210 Q HN 0.785 nan 8.270 nan 0.000 0.426 211 E N -0.455 119.749 120.200 0.006 0.000 2.049 211 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 211 E C 1.663 178.267 176.600 0.007 0.000 1.007 211 E CA 1.732 58.136 56.400 0.006 0.000 0.809 211 E CB -0.200 29.503 29.700 0.005 0.000 0.749 211 E HN 0.404 nan 8.360 nan 0.000 0.450 212 I N 0.952 121.526 120.570 0.008 0.000 2.208 212 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 212 I C 2.572 178.694 176.117 0.009 0.000 1.097 212 I CA 0.848 62.154 61.300 0.009 0.000 1.363 212 I CB -1.319 36.686 38.000 0.010 0.000 1.051 212 I HN 0.149 nan 8.210 nan 0.000 0.413 213 V N 1.585 121.505 119.914 0.010 0.000 2.295 213 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 213 V C 2.318 178.417 176.094 0.009 0.000 1.049 213 V CA 1.864 64.171 62.300 0.010 0.000 1.024 213 V CB -0.842 30.987 31.823 0.011 0.000 0.648 213 V HN 0.386 nan 8.190 nan 0.000 0.447 214 N N 0.943 119.648 118.700 0.008 0.000 2.104 214 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 214 N C 1.977 177.491 175.510 0.007 0.000 1.024 214 N CA 1.842 54.896 53.050 0.007 0.000 0.853 214 N CB -0.543 37.947 38.487 0.006 0.000 1.008 214 N HN 0.643 nan 8.380 nan 0.000 0.424 215 S N -0.850 114.854 115.700 0.007 0.000 2.603 215 S HA 0.136 4.606 4.470 -0.000 0.000 0.229 215 S C 1.465 176.069 174.600 0.007 0.000 0.972 215 S CA 0.705 58.908 58.200 0.006 0.000 0.935 215 S CB -0.330 62.874 63.200 0.006 0.000 0.769 215 S HN 0.483 nan 8.310 nan 0.000 0.536 216 G N 1.428 110.232 108.800 0.008 0.000 2.162 216 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 216 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 216 G C 0.824 175.729 174.900 0.010 0.000 0.976 216 G CA 0.590 45.695 45.100 0.009 0.000 0.655 216 G HN 0.527 nan 8.290 nan 0.000 0.533 217 K N -0.086 120.320 120.400 0.010 0.000 2.097 217 K HA 0.297 4.617 4.320 -0.000 0.000 0.206 217 K C 1.269 177.876 176.600 0.013 0.000 1.049 217 K CA 1.434 57.727 56.287 0.011 0.000 0.933 217 K CB -0.006 32.501 32.500 0.010 0.000 0.717 217 K HN 0.884 nan 8.250 nan 0.000 0.442 218 A N 0.227 123.055 122.820 0.013 0.000 2.486 218 A HA 0.305 4.625 4.320 -0.000 0.000 0.300 218 A C -0.045 177.548 177.584 0.015 0.000 1.048 218 A CA -0.696 51.351 52.037 0.015 0.000 0.696 218 A CB 1.524 20.534 19.000 0.017 0.000 1.278 218 A HN -0.014 nan 8.150 nan 0.000 0.405 219 K N 0.240 120.649 120.400 0.016 0.000 2.148 219 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 219 K C 0.122 176.732 176.600 0.017 0.000 1.050 219 K CA 1.115 57.411 56.287 0.016 0.000 0.942 219 K CB 0.037 32.547 32.500 0.017 0.000 0.724 219 K HN 0.632 nan 8.250 nan 0.000 0.446 220 R N 0.295 120.806 120.500 0.019 0.000 2.564 220 R HA 0.375 4.715 4.340 -0.000 0.000 0.284 220 R C -1.511 174.802 176.300 0.021 0.000 1.031 220 R CA -0.562 55.551 56.100 0.021 0.000 0.904 220 R CB 2.628 32.943 30.300 0.026 0.000 1.199 220 R HN -0.201 nan 8.270 nan 0.000 0.443 221 V N 3.230 123.156 119.914 0.020 0.000 2.487 221 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 221 V C -0.544 175.562 176.094 0.021 0.000 1.028 221 V CA -0.805 61.507 62.300 0.019 0.000 0.860 221 V CB 2.063 33.896 31.823 0.016 0.000 0.991 221 V HN 0.476 nan 8.190 nan 0.000 0.427 222 V N 5.821 125.748 119.914 0.022 0.000 2.326 222 V HA 0.335 4.455 4.120 -0.000 0.000 0.281 222 V C -0.082 176.023 176.094 0.018 0.000 1.015 222 V CA -0.601 61.713 62.300 0.023 0.000 0.823 222 V CB 1.773 33.614 31.823 0.029 0.000 1.009 222 V HN 0.631 nan 8.190 nan 0.000 0.436 223 V N 4.908 124.832 119.914 0.015 0.000 2.389 223 V HA 0.293 4.412 4.120 -0.000 0.000 0.264 223 V C 0.771 176.872 176.094 0.010 0.000 1.049 223 V CA -0.206 62.101 62.300 0.011 0.000 0.932 223 V CB 1.228 33.057 31.823 0.009 0.000 1.011 223 V HN 0.971 nan 8.190 nan 0.000 0.475 224 S N 5.748 121.452 115.700 0.007 0.000 2.562 224 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 224 S C -0.099 174.502 174.600 0.001 0.000 1.281 224 S CA -0.700 57.503 58.200 0.005 0.000 1.045 224 S CB 1.093 64.294 63.200 0.002 0.000 0.962 224 S HN 0.551 nan 8.310 nan 0.000 0.503 225 L N 2.527 123.750 121.223 0.000 0.000 3.289 225 L HA 0.402 4.742 4.340 -0.000 0.000 0.291 225 L C 1.460 178.326 176.870 -0.006 0.000 1.279 225 L CA -0.145 54.694 54.840 -0.002 0.000 1.025 225 L CB -0.630 41.431 42.059 0.002 0.000 1.413 225 L HN 1.174 nan 8.230 nan 0.000 0.593 226 G N 2.168 110.962 108.800 -0.009 0.000 2.629 226 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.313 226 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.313 226 G C -1.232 173.660 174.900 -0.013 0.000 1.217 226 G CA 0.399 45.490 45.100 -0.015 0.000 0.994 226 G HN 0.304 nan 8.290 nan 0.000 0.549 227 P HA -0.025 nan 4.420 nan 0.000 0.225 227 P C 1.348 178.645 177.300 -0.005 0.000 1.148 227 P CA 1.668 64.760 63.100 -0.013 0.000 0.779 227 P CB -0.084 31.607 31.700 -0.016 0.000 0.780 228 Q N -0.704 119.095 119.800 -0.002 0.000 2.403 228 Q HA 0.228 4.568 4.340 -0.000 0.000 0.203 228 Q C 1.259 177.265 176.000 0.009 0.000 0.932 228 Q CA 0.434 56.240 55.803 0.004 0.000 0.945 228 Q CB 0.021 28.760 28.738 0.002 0.000 1.045 228 Q HN 0.264 nan 8.270 nan 0.000 0.511 229 G N 1.146 109.951 108.800 0.008 0.000 2.669 229 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.250 229 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.250 229 G C -0.651 174.257 174.900 0.014 0.000 1.247 229 G CA -0.429 44.680 45.100 0.015 0.000 0.958 229 G HN 0.654 nan 8.290 nan 0.000 0.559 230 A N -1.411 121.421 122.820 0.019 0.000 2.604 230 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 230 A C -1.367 176.230 177.584 0.021 0.000 1.067 230 A CA 0.376 52.424 52.037 0.019 0.000 0.683 230 A CB 1.745 20.759 19.000 0.024 0.000 1.281 230 A HN 2.182 nan 8.150 nan 0.000 0.407 231 L N 1.806 123.040 121.223 0.018 0.000 2.298 231 L HA 0.746 5.086 4.340 -0.000 0.000 0.284 231 L C 0.404 177.287 176.870 0.020 0.000 1.013 231 L CA 0.223 55.074 54.840 0.018 0.000 0.824 231 L CB 1.406 43.473 42.059 0.013 0.000 1.221 231 L HN 0.942 nan 8.230 nan 0.000 0.418 232 G N 4.455 113.269 108.800 0.024 0.000 2.348 232 G HA2 0.598 4.558 3.960 -0.000 0.000 0.312 232 G HA3 0.598 4.558 3.960 -0.000 0.000 0.312 232 G C -1.441 173.472 174.900 0.022 0.000 1.126 232 G CA -0.403 44.713 45.100 0.026 0.000 0.865 232 G HN 0.472 nan 8.290 nan 0.000 0.474 233 V N 2.794 122.720 119.914 0.020 0.000 2.638 233 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 233 V C -0.946 175.158 176.094 0.017 0.000 1.052 233 V CA -0.811 61.499 62.300 0.017 0.000 0.885 233 V CB 1.964 33.795 31.823 0.014 0.000 0.999 233 V HN 0.721 nan 8.190 nan 0.000 0.424 234 D N 1.334 121.744 120.400 0.016 0.000 2.506 234 D HA 0.367 5.007 4.640 -0.000 0.000 0.254 234 D C 1.187 177.494 176.300 0.012 0.000 1.089 234 D CA -0.005 54.005 54.000 0.015 0.000 1.050 234 D CB 2.129 42.938 40.800 0.016 0.000 1.221 234 D HN 0.540 nan 8.370 nan 0.000 0.589 235 S N -0.372 115.335 115.700 0.012 0.000 2.474 235 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 235 S C 1.003 175.609 174.600 0.009 0.000 0.997 235 S CA 1.092 59.298 58.200 0.010 0.000 0.949 235 S CB -0.013 63.193 63.200 0.009 0.000 0.766 235 S HN 0.379 nan 8.310 nan 0.000 0.517 236 E N 0.838 121.043 120.200 0.009 0.000 2.330 236 E HA 0.335 4.685 4.350 -0.000 0.000 0.200 236 E C -0.196 176.409 176.600 0.008 0.000 0.922 236 E CA 0.171 56.575 56.400 0.008 0.000 0.935 236 E CB 0.289 29.994 29.700 0.008 0.000 0.917 236 E HN 0.610 nan 8.360 nan 0.000 0.491 237 N N -1.011 117.695 118.700 0.010 0.000 2.284 237 N HA 0.497 5.237 4.740 -0.000 0.000 0.289 237 N C -1.852 173.665 175.510 0.012 0.000 1.179 237 N CA -0.642 52.414 53.050 0.011 0.000 0.774 237 N CB 2.529 41.023 38.487 0.012 0.000 1.548 237 N HN -0.010 nan 8.380 nan 0.000 0.473 238 C N 2.505 121.811 119.300 0.010 0.000 2.432 238 C HA 0.771 5.231 4.460 -0.000 0.000 0.334 238 C C -1.293 173.703 174.990 0.011 0.000 1.155 238 C CA -0.557 58.467 59.018 0.011 0.000 1.335 238 C CB -1.410 26.335 27.740 0.009 0.000 1.964 238 C HN 0.725 nan 8.230 nan 0.000 0.444 239 I N 3.153 123.731 120.570 0.014 0.000 2.769 239 I HA 0.649 4.819 4.170 -0.000 0.000 0.298 239 I C -1.075 175.051 176.117 0.016 0.000 1.128 239 I CA -0.542 60.766 61.300 0.014 0.000 1.031 239 I CB 1.944 39.953 38.000 0.016 0.000 1.235 239 I HN 0.701 nan 8.210 nan 0.000 0.423 240 Q N 3.885 123.693 119.800 0.013 0.000 2.316 240 Q HA 0.683 5.023 4.340 -0.000 0.000 0.264 240 Q C -1.923 174.088 176.000 0.018 0.000 0.987 240 Q CA -0.779 55.034 55.803 0.016 0.000 0.852 240 Q CB 2.379 31.124 28.738 0.012 0.000 1.287 240 Q HN 0.731 nan 8.270 nan 0.000 0.448 241 V N 4.711 124.640 119.914 0.025 0.000 2.409 241 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 241 V C -0.548 175.567 176.094 0.036 0.000 1.020 241 V CA -0.746 61.573 62.300 0.032 0.000 0.848 241 V CB 1.480 33.330 31.823 0.045 0.000 0.990 241 V HN 0.647 nan 8.190 nan 0.000 0.430 242 V N 6.908 126.847 119.914 0.041 0.000 2.513 242 V HA 0.764 4.884 4.120 -0.000 0.000 0.299 242 V C -2.332 173.804 176.094 0.071 0.000 1.035 242 V CA -2.125 60.202 62.300 0.045 0.000 0.889 242 V CB 2.233 34.077 31.823 0.035 0.000 0.988 242 V HN 0.753 nan 8.190 nan 0.000 0.440 243 P HA 0.371 nan 4.420 nan 0.000 0.272 243 P C -2.793 174.535 177.300 0.046 0.000 1.230 243 P CA -1.361 61.770 63.100 0.051 0.000 0.788 243 P CB -0.397 31.309 31.700 0.010 0.000 0.949 244 P HA 0.111 nan 4.420 nan 0.000 0.269 244 P C -2.168 175.050 177.300 -0.138 0.000 1.217 244 P CA -1.172 61.803 63.100 -0.208 0.000 0.783 244 P CB -1.359 29.939 31.700 -0.670 0.000 0.898 245 P HA 0.110 nan 4.420 nan 0.000 0.241 245 P C -0.854 176.394 177.300 -0.088 0.000 1.760 245 P CA 0.423 63.480 63.100 -0.070 0.000 1.081 245 P CB -0.125 31.552 31.700 -0.039 0.000 1.975 246 V N 2.855 122.717 119.914 -0.086 0.000 2.876 246 V HA 0.351 4.471 4.120 -0.000 0.000 0.312 246 V C 0.639 176.699 176.094 -0.055 0.000 1.085 246 V CA -0.857 61.395 62.300 -0.080 0.000 0.945 246 V CB 2.352 34.112 31.823 -0.106 0.000 1.017 246 V HN 0.280 nan 8.190 nan 0.000 0.428 247 K N 1.383 121.756 120.400 -0.046 0.000 1.699 247 K HA -0.233 4.087 4.320 -0.000 0.000 0.127 247 K C 0.744 177.325 176.600 -0.032 0.000 1.157 247 K CA 1.839 58.105 56.287 -0.036 0.000 0.341 247 K CB -1.840 30.640 32.500 -0.034 0.000 0.645 247 K HN 1.077 nan 8.250 nan 0.000 0.848 248 S N 0.750 116.431 115.700 -0.032 0.000 2.669 248 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 248 S C 0.912 175.496 174.600 -0.028 0.000 1.225 248 S CA -0.346 57.835 58.200 -0.031 0.000 0.991 248 S CB 1.959 65.140 63.200 -0.032 0.000 0.987 248 S HN 0.451 nan 8.310 nan 0.000 0.552 249 Q N -0.461 119.324 119.800 -0.024 0.000 2.316 249 Q HA 0.338 4.678 4.340 -0.000 0.000 0.235 249 Q C 0.069 176.057 176.000 -0.020 0.000 0.863 249 Q CA -0.018 55.774 55.803 -0.019 0.000 0.939 249 Q CB 1.070 29.802 28.738 -0.010 0.000 1.108 249 Q HN 0.701 nan 8.270 nan 0.000 0.522 250 S N -1.301 114.384 115.700 -0.025 0.000 2.588 250 S HA 0.281 4.751 4.470 -0.000 0.000 0.269 250 S C 0.057 174.635 174.600 -0.037 0.000 1.157 250 S CA -0.222 57.959 58.200 -0.031 0.000 0.824 250 S CB 1.490 64.681 63.200 -0.014 0.000 1.126 250 S HN 0.159 nan 8.310 nan 0.000 0.464 251 T N -0.614 113.910 114.554 -0.049 0.000 3.010 251 T HA 0.303 4.653 4.350 -0.000 0.000 0.257 251 T C 0.284 174.961 174.700 -0.038 0.000 1.020 251 T CA 0.116 62.188 62.100 -0.046 0.000 0.938 251 T CB -0.234 68.600 68.868 -0.057 0.000 1.049 251 T HN 0.425 nan 8.240 nan 0.000 0.522 252 V N 2.509 122.403 119.914 -0.034 0.000 2.557 252 V HA 0.436 4.555 4.120 -0.000 0.000 0.301 252 V C 1.759 177.854 176.094 0.002 0.000 1.026 252 V CA 1.134 63.427 62.300 -0.012 0.000 1.137 252 V CB -0.380 31.451 31.823 0.014 0.000 0.917 252 V HN 0.880 nan 8.190 nan 0.000 0.484 253 G N 3.666 112.467 108.800 0.002 0.000 2.157 253 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 253 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 253 G C 0.915 175.801 174.900 -0.024 0.000 0.979 253 G CA 0.469 45.565 45.100 -0.008 0.000 0.650 253 G HN 1.293 nan 8.290 nan 0.000 0.529 254 A N 0.264 123.070 122.820 -0.024 0.000 1.858 254 A HA 0.314 4.634 4.320 -0.000 0.000 0.216 254 A C 2.816 180.381 177.584 -0.032 0.000 1.190 254 A CA 2.428 54.446 52.037 -0.030 0.000 0.617 254 A CB -1.106 17.877 19.000 -0.029 0.000 0.827 254 A HN 1.604 nan 8.150 nan 0.000 0.443 255 G N -0.242 108.543 108.800 -0.025 0.000 2.421 255 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 255 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 255 G C 1.143 176.029 174.900 -0.024 0.000 1.171 255 G CA 1.238 46.326 45.100 -0.020 0.000 0.775 255 G HN 0.468 nan 8.290 nan 0.000 0.543 256 D N 0.564 120.947 120.400 -0.028 0.000 2.144 256 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 256 D C 2.845 179.114 176.300 -0.051 0.000 0.978 256 D CA 1.028 55.008 54.000 -0.034 0.000 0.833 256 D CB -0.180 40.596 40.800 -0.039 0.000 0.961 256 D HN 0.250 nan 8.370 nan 0.000 0.470 257 S N 0.673 116.336 115.700 -0.062 0.000 2.355 257 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 257 S C 1.925 176.471 174.600 -0.090 0.000 1.031 257 S CA 0.837 58.986 58.200 -0.084 0.000 0.993 257 S CB -0.173 62.979 63.200 -0.081 0.000 0.859 257 S HN 0.301 nan 8.310 nan 0.000 0.453 258 M N 1.549 121.107 119.600 -0.069 0.000 2.080 258 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 258 M C 1.906 178.188 176.300 -0.030 0.000 1.068 258 M CA 1.647 56.912 55.300 -0.059 0.000 1.109 258 M CB -0.386 32.194 32.600 -0.032 0.000 1.342 258 M HN 0.143 nan 8.290 nan 0.000 0.405 259 V N 0.807 120.711 119.914 -0.017 0.000 2.332 259 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 259 V C 2.662 178.762 176.094 0.010 0.000 1.055 259 V CA 2.085 64.387 62.300 0.003 0.000 1.038 259 V CB -1.774 30.051 31.823 0.004 0.000 0.651 259 V HN 0.774 nan 8.190 nan 0.000 0.450 260 G N -0.474 108.320 108.800 -0.010 0.000 2.421 260 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 260 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 260 G C 1.782 176.706 174.900 0.039 0.000 1.171 260 G CA 1.078 46.178 45.100 0.000 0.000 0.775 260 G HN 0.607 nan 8.290 nan 0.000 0.543 261 A N 0.803 123.624 122.820 0.001 0.000 1.877 261 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 261 A C 2.489 180.226 177.584 0.255 0.000 1.186 261 A CA 1.929 54.007 52.037 0.068 0.000 0.620 261 A CB -0.404 18.378 19.000 -0.364 0.000 0.822 261 A HN 0.372 nan 8.150 nan 0.000 0.443 262 M N -0.767 118.913 119.600 0.134 0.000 2.159 262 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 262 M C 2.216 178.576 176.300 0.100 0.000 1.063 262 M CA 1.892 57.270 55.300 0.129 0.000 1.110 262 M CB -0.934 31.715 32.600 0.081 0.000 1.374 262 M HN 0.449 nan 8.290 nan 0.000 0.411 263 T N 1.547 116.149 114.554 0.080 0.000 2.708 263 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 263 T C 1.885 176.622 174.700 0.063 0.000 1.037 263 T CA 1.201 63.338 62.100 0.062 0.000 1.146 263 T CB -0.398 68.500 68.868 0.050 0.000 0.865 263 T HN 0.304 nan 8.240 nan 0.000 0.435 264 L N 0.506 121.780 121.223 0.086 0.000 2.013 264 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 264 L C 2.805 179.687 176.870 0.020 0.000 1.073 264 L CA 1.256 56.135 54.840 0.065 0.000 0.753 264 L CB -0.397 41.735 42.059 0.121 0.000 0.890 264 L HN 0.110 nan 8.230 nan 0.000 0.432 265 K N -0.254 120.170 120.400 0.040 0.000 2.057 265 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 265 K C 2.020 178.625 176.600 0.007 0.000 1.049 265 K CA 1.037 57.316 56.287 -0.012 0.000 0.931 265 K CB -0.577 31.943 32.500 0.034 0.000 0.714 265 K HN 0.260 nan 8.250 nan 0.000 0.440 266 L N 0.912 122.155 121.223 0.033 0.000 1.989 266 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 266 L C 2.225 179.106 176.870 0.019 0.000 1.071 266 L CA 1.895 56.752 54.840 0.029 0.000 0.749 266 L CB -0.810 41.272 42.059 0.038 0.000 0.890 266 L HN 0.106 nan 8.230 nan 0.000 0.431 267 A N -0.362 122.469 122.820 0.019 0.000 1.948 267 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 267 A C 1.876 179.459 177.584 -0.001 0.000 1.177 267 A CA 1.816 53.861 52.037 0.013 0.000 0.636 267 A CB -0.508 18.500 19.000 0.013 0.000 0.815 267 A HN 0.625 nan 8.150 nan 0.000 0.449 268 E N -0.922 119.268 120.200 -0.015 0.000 2.476 268 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 268 E C 0.179 176.767 176.600 -0.021 0.000 1.064 268 E CA -0.007 56.375 56.400 -0.030 0.000 0.866 268 E CB -0.087 29.574 29.700 -0.065 0.000 0.952 268 E HN 0.559 nan 8.360 nan 0.000 0.492 269 N N 0.538 119.233 118.700 -0.007 0.000 2.710 269 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 269 N C -0.684 174.824 175.510 -0.003 0.000 1.059 269 N CA 0.606 53.655 53.050 -0.001 0.000 0.720 269 N CB -1.037 37.450 38.487 0.000 0.000 0.983 269 N HN 0.317 nan 8.380 nan 0.000 0.544 270 A N -0.286 122.530 122.820 -0.007 0.000 2.386 270 A HA 0.480 4.800 4.320 -0.000 0.000 0.246 270 A C 1.002 178.596 177.584 0.016 0.000 1.089 270 A CA 0.276 52.312 52.037 -0.003 0.000 0.790 270 A CB 0.080 19.070 19.000 -0.015 0.000 1.042 270 A HN 0.939 nan 8.150 nan 0.000 0.497 271 S N 0.031 115.745 115.700 0.025 0.000 2.608 271 S HA 0.195 4.665 4.470 -0.000 0.000 0.261 271 S C 1.077 175.702 174.600 0.042 0.000 1.314 271 S CA 0.127 58.345 58.200 0.030 0.000 0.992 271 S CB 0.355 63.573 63.200 0.029 0.000 0.935 271 S HN 1.057 nan 8.310 nan 0.000 0.564 272 L N 0.913 122.158 121.223 0.037 0.000 2.012 272 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 272 L C 2.648 179.553 176.870 0.058 0.000 1.073 272 L CA 2.470 57.337 54.840 0.044 0.000 0.748 272 L CB -1.212 40.867 42.059 0.033 0.000 0.891 272 L HN 0.994 nan 8.230 nan 0.000 0.431 273 E N -0.177 120.053 120.200 0.051 0.000 2.049 273 E HA -0.306 4.044 4.350 -0.000 0.000 0.198 273 E C 2.200 178.862 176.600 0.103 0.000 1.007 273 E CA 2.026 58.460 56.400 0.057 0.000 0.809 273 E CB -0.257 29.463 29.700 0.033 0.000 0.749 273 E HN 0.618 nan 8.360 nan 0.000 0.450 274 E N -0.531 119.739 120.200 0.117 0.000 2.072 274 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 274 E C 2.136 178.876 176.600 0.233 0.000 0.985 274 E CA 1.266 57.787 56.400 0.201 0.000 0.801 274 E CB -0.196 29.584 29.700 0.132 0.000 0.750 274 E HN 0.378 nan 8.360 nan 0.000 0.452 275 M N 0.182 119.871 119.600 0.147 0.000 2.065 275 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 275 M C 2.059 178.469 176.300 0.182 0.000 1.069 275 M CA 1.575 56.965 55.300 0.151 0.000 1.110 275 M CB 0.030 32.686 32.600 0.094 0.000 1.328 275 M HN 0.073 nan 8.290 nan 0.000 0.405 276 V N 0.598 120.598 119.914 0.143 0.000 2.379 276 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 276 V C 2.375 178.563 176.094 0.156 0.000 1.044 276 V CA 1.761 64.133 62.300 0.120 0.000 1.036 276 V CB -0.946 30.925 31.823 0.079 0.000 0.664 276 V HN 0.483 nan 8.190 nan 0.000 0.453 277 R N -0.821 119.801 120.500 0.203 0.000 2.091 277 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 277 R C 2.261 178.822 176.300 0.434 0.000 1.136 277 R CA 1.918 58.167 56.100 0.249 0.000 0.959 277 R CB -0.628 29.775 30.300 0.171 0.000 0.856 277 R HN 0.473 nan 8.270 nan 0.000 0.437 278 F N 1.147 121.286 119.950 0.316 0.000 2.186 278 F HA 0.010 4.537 4.527 0.000 0.000 0.299 278 F C 2.306 178.154 175.800 0.081 0.000 1.090 278 F CA 1.272 59.368 58.000 0.160 0.000 1.307 278 F CB -0.722 38.224 39.000 -0.089 0.000 1.019 278 F HN 0.010 nan 8.300 nan 0.000 0.489 279 G N -0.257 108.612 108.800 0.114 0.000 2.446 279 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 279 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 279 G C 1.830 176.714 174.900 -0.027 0.000 1.168 279 G CA 1.244 46.345 45.100 0.001 0.000 0.771 279 G HN 0.301 nan 8.290 nan 0.000 0.551 280 V N 1.436 121.369 119.914 0.033 0.000 2.427 280 V HA -0.084 4.036 4.120 -0.000 0.000 0.248 280 V C 3.308 179.403 176.094 0.002 0.000 1.051 280 V CA 1.901 64.215 62.300 0.024 0.000 1.048 280 V CB -0.697 31.158 31.823 0.053 0.000 0.666 280 V HN 0.490 nan 8.190 nan 0.000 0.456 281 A N 0.074 122.905 122.820 0.019 0.000 1.883 281 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 281 A C 2.416 179.924 177.584 -0.127 0.000 1.186 281 A CA 2.274 54.306 52.037 -0.008 0.000 0.624 281 A CB -0.804 18.252 19.000 0.094 0.000 0.822 281 A HN 0.565 nan 8.150 nan 0.000 0.444 282 A N -0.677 121.986 122.820 -0.262 0.000 1.898 282 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 282 A C 2.430 179.933 177.584 -0.136 0.000 1.181 282 A CA 1.815 53.694 52.037 -0.262 0.000 0.620 282 A CB -1.387 17.384 19.000 -0.381 0.000 0.819 282 A HN 0.733 nan 8.150 nan 0.000 0.442 283 G N -0.684 108.055 108.800 -0.102 0.000 2.418 283 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 283 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 283 G C 1.814 176.685 174.900 -0.048 0.000 1.158 283 G CA 1.366 46.429 45.100 -0.062 0.000 0.771 283 G HN 0.485 nan 8.290 nan 0.000 0.545 284 S N 0.906 116.579 115.700 -0.045 0.000 2.387 284 S HA 0.111 4.581 4.470 -0.000 0.000 0.226 284 S C 2.777 177.353 174.600 -0.039 0.000 1.026 284 S CA 0.948 59.127 58.200 -0.036 0.000 0.972 284 S CB -0.281 62.903 63.200 -0.026 0.000 0.814 284 S HN 0.580 nan 8.310 nan 0.000 0.477 285 A N 1.870 124.661 122.820 -0.048 0.000 1.908 285 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 285 A C 2.353 179.921 177.584 -0.027 0.000 1.181 285 A CA 1.800 53.812 52.037 -0.041 0.000 0.627 285 A CB -1.130 17.836 19.000 -0.057 0.000 0.818 285 A HN 0.525 nan 8.150 nan 0.000 0.445 286 A N -0.375 122.427 122.820 -0.030 0.000 1.978 286 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 286 A C 2.274 179.850 177.584 -0.014 0.000 1.170 286 A CA 2.330 54.357 52.037 -0.016 0.000 0.636 286 A CB -1.317 17.668 19.000 -0.025 0.000 0.810 286 A HN 0.893 nan 8.150 nan 0.000 0.448 287 T N -2.086 112.454 114.554 -0.022 0.000 3.160 287 T HA 0.358 4.708 4.350 -0.000 0.000 0.257 287 T C 0.618 175.306 174.700 -0.020 0.000 1.147 287 T CA -0.022 62.064 62.100 -0.023 0.000 1.064 287 T CB -0.661 68.190 68.868 -0.029 0.000 0.949 287 T HN 0.262 nan 8.240 nan 0.000 0.526 295 C N 0.340 119.668 119.300 0.048 0.000 2.593 295 C HA 0.718 5.178 4.460 -0.000 0.000 0.409 295 C C 0.919 175.998 174.990 0.148 0.000 1.304 295 C CA -0.702 58.343 59.018 0.045 0.000 2.007 295 C CB -0.237 27.477 27.740 -0.043 0.000 2.614 295 C HN 0.750 nan 8.230 nan 0.000 0.585 296 S N 1.902 117.652 115.700 0.083 0.000 2.616 296 S HA 0.207 4.677 4.470 -0.000 0.000 0.277 296 S C 1.066 175.715 174.600 0.081 0.000 1.234 296 S CA -0.058 58.191 58.200 0.081 0.000 1.028 296 S CB 0.455 63.676 63.200 0.035 0.000 0.988 296 S HN 0.977 nan 8.310 nan 0.000 0.522 297 H N 1.670 120.759 119.070 0.033 0.000 2.319 297 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 297 H C 0.771 176.128 175.328 0.048 0.000 1.097 297 H CA 2.564 58.641 56.048 0.048 0.000 1.285 297 H CB -0.389 29.401 29.762 0.047 0.000 1.368 297 H HN 0.757 nan 8.280 nan 0.000 0.495 298 D N 0.524 120.951 120.400 0.045 0.000 2.097 298 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 298 D C 1.968 178.239 176.300 -0.048 0.000 0.989 298 D CA 1.114 55.114 54.000 -0.000 0.000 0.827 298 D CB -0.424 40.425 40.800 0.081 0.000 0.966 298 D HN 0.456 nan 8.370 nan 0.000 0.456 299 D N -0.083 120.302 120.400 -0.025 0.000 2.117 299 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 299 D C 2.008 178.283 176.300 -0.040 0.000 0.987 299 D CA 1.094 55.079 54.000 -0.025 0.000 0.829 299 D CB -0.456 40.333 40.800 -0.018 0.000 0.961 299 D HN 0.156 nan 8.370 nan 0.000 0.460 300 T N 0.787 115.295 114.554 -0.077 0.000 2.708 300 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 300 T C 1.905 176.597 174.700 -0.013 0.000 1.037 300 T CA 1.364 63.399 62.100 -0.108 0.000 1.146 300 T CB -0.249 68.479 68.868 -0.232 0.000 0.865 300 T HN 0.012 nan 8.240 nan 0.000 0.435 301 Q N 1.249 121.005 119.800 -0.074 0.000 2.135 301 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 301 Q C 2.130 178.198 176.000 0.113 0.000 0.981 301 Q CA 1.739 57.555 55.803 0.022 0.000 0.856 301 Q CB -0.248 28.387 28.738 -0.172 0.000 0.902 301 Q HN 0.521 nan 8.270 nan 0.000 0.425 302 K N -0.555 119.875 120.400 0.051 0.000 2.057 302 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 302 K C 1.886 178.545 176.600 0.098 0.000 1.050 302 K CA 1.330 57.656 56.287 0.066 0.000 0.935 302 K CB -0.162 32.354 32.500 0.026 0.000 0.715 302 K HN 0.268 nan 8.250 nan 0.000 0.439 303 I N 0.009 120.631 120.570 0.086 0.000 2.252 303 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 303 I C 2.189 178.426 176.117 0.199 0.000 1.102 303 I CA 1.108 62.471 61.300 0.106 0.000 1.385 303 I CB -0.330 37.700 38.000 0.049 0.000 1.064 303 I HN 0.228 nan 8.210 nan 0.000 0.414 304 Y N 1.761 122.122 120.300 0.102 0.000 2.181 304 Y HA -0.284 4.266 4.550 -0.000 0.000 0.288 304 Y C 2.568 178.543 175.900 0.125 0.000 1.146 304 Y CA 1.561 59.750 58.100 0.148 0.000 1.164 304 Y CB -0.176 38.434 38.460 0.249 0.000 0.982 304 Y HN 0.116 nan 8.280 nan 0.000 0.515 305 A N -0.397 122.508 122.820 0.142 0.000 1.902 305 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 305 A C 2.115 179.700 177.584 0.001 0.000 1.181 305 A CA 1.761 53.824 52.037 0.043 0.000 0.623 305 A CB -1.600 17.463 19.000 0.105 0.000 0.818 305 A HN 0.754 nan 8.150 nan 0.000 0.443 306 Y N 0.612 120.884 120.300 -0.047 0.000 2.145 306 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 306 Y C 1.936 177.785 175.900 -0.085 0.000 1.145 306 Y CA 1.993 60.063 58.100 -0.050 0.000 1.148 306 Y CB -0.346 38.099 38.460 -0.025 0.000 0.981 306 Y HN 0.204 nan 8.280 nan 0.000 0.507 307 L N -0.440 120.768 121.223 -0.025 0.000 2.127 307 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 307 L C 2.011 178.711 176.870 -0.283 0.000 1.089 307 L CA 1.647 56.391 54.840 -0.159 0.000 0.757 307 L CB -0.541 41.488 42.059 -0.049 0.000 0.899 307 L HN 0.186 nan 8.230 nan 0.000 0.434 308 S N -1.048 114.441 115.700 -0.352 0.000 2.575 308 S HA 0.070 4.540 4.470 -0.000 0.000 0.215 308 S C 0.846 175.315 174.600 -0.218 0.000 0.966 308 S CA -0.406 57.595 58.200 -0.332 0.000 0.911 308 S CB -0.234 62.676 63.200 -0.482 0.000 0.780 308 S HN 0.416 nan 8.310 nan 0.000 0.514 309 R N 0.000 120.364 120.500 -0.226 0.000 2.786 309 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 309 R CA 0.000 55.998 56.100 -0.170 0.000 0.921 309 R CB 0.000 30.180 30.300 -0.200 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535