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 2mas_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKKIILDCDP GLDDAVAILL AHGNPEIELL AITTVVGNQT LAKVTRNAQL DATA SEQUENCE VADIAGITGV PIAAGCDKPL VRKIMTAGHI HGESGMGTVA YPAEFKNKVD DATA SEQUENCE ERHAVNLIID LVMSHEPKTI TLVPTGGLTN IAMAARLEPR IVDRVKEVVL DATA SEQUENCE MGGGYHEGNA TSVAEFNIII DPEAAHIVFN ESWQVTMVGL DLTHQALATP DATA SEQUENCE PILQRVKEVD TNPARFMLEI MDYYTKIYQS NRYMAAAAVH DPCAVAYVID DATA SEQUENCE PSVMTTERVP VDIELTGKLT LGMTVADFRN PRPEHCHTQV AVKLDFEKFW DATA SEQUENCE GLVLDALERI GDP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 K N 1.932 122.325 120.400 -0.011 0.000 2.334 3 K HA 0.449 4.769 4.320 0.000 0.000 0.265 3 K C -1.033 175.556 176.600 -0.017 0.000 1.039 3 K CA -0.287 55.991 56.287 -0.016 0.000 0.920 3 K CB 1.392 33.878 32.500 -0.023 0.000 1.160 3 K HN 0.259 nan 8.250 nan 0.000 0.451 4 K N 3.962 124.349 120.400 -0.022 0.000 2.339 4 K HA 0.290 4.610 4.320 0.000 0.000 0.286 4 K C 0.158 176.727 176.600 -0.052 0.000 1.050 4 K CA -0.116 56.148 56.287 -0.039 0.000 0.956 4 K CB 0.384 32.847 32.500 -0.062 0.000 0.990 4 K HN 0.568 nan 8.250 nan 0.000 0.475 5 I N -0.507 120.033 120.570 -0.050 0.000 3.074 5 I HA 0.549 4.719 4.170 0.000 0.000 0.310 5 I C -1.023 175.060 176.117 -0.057 0.000 1.153 5 I CA -1.260 60.008 61.300 -0.052 0.000 0.993 5 I CB 1.839 39.819 38.000 -0.034 0.000 1.237 5 I HN 0.420 nan 8.210 nan 0.000 0.443 6 I N 4.246 124.780 120.570 -0.060 0.000 2.389 6 I HA 0.345 4.515 4.170 0.000 0.000 0.288 6 I C -1.107 174.982 176.117 -0.046 0.000 0.999 6 I CA -0.745 60.523 61.300 -0.053 0.000 1.129 6 I CB 2.004 39.971 38.000 -0.055 0.000 1.288 6 I HN 0.423 nan 8.210 nan 0.000 0.444 7 L N 6.699 127.900 121.223 -0.037 0.000 2.265 7 L HA 0.415 4.756 4.340 0.000 0.000 0.289 7 L C -0.672 176.179 176.870 -0.032 0.000 1.033 7 L CA 0.136 54.958 54.840 -0.031 0.000 0.814 7 L CB 1.013 43.059 42.059 -0.021 0.000 1.203 7 L HN 0.473 nan 8.230 nan 0.000 0.423 8 D N 4.498 124.879 120.400 -0.031 0.000 2.349 8 D HA 0.591 5.231 4.640 0.000 0.000 0.232 8 D C -0.763 175.526 176.300 -0.019 0.000 1.071 8 D CA -0.182 53.802 54.000 -0.026 0.000 0.832 8 D CB 0.724 41.510 40.800 -0.023 0.000 1.086 8 D HN 0.787 nan 8.370 nan 0.000 0.504 9 C N 2.300 121.588 119.300 -0.020 0.000 3.323 9 C HA 0.764 5.224 4.460 0.000 0.000 0.324 9 C C -1.512 173.466 174.990 -0.020 0.000 1.428 9 C CA -0.876 58.134 59.018 -0.014 0.000 1.368 9 C CB 1.722 29.453 27.740 -0.015 0.000 1.731 9 C HN 0.644 nan 8.230 nan 0.000 0.455 10 D N -1.264 119.124 120.400 -0.021 0.000 2.613 10 D HA 0.313 4.953 4.640 0.000 0.000 0.312 10 D C -2.871 173.387 176.300 -0.070 0.000 1.202 10 D CA -1.481 52.499 54.000 -0.033 0.000 0.825 10 D CB -0.039 40.759 40.800 -0.004 0.000 1.113 10 D HN 0.348 nan 8.370 nan 0.000 0.502 11 P HA 0.089 nan 4.420 nan 0.000 0.241 11 P C 0.356 177.604 177.300 -0.088 0.000 1.093 11 P CA 1.060 64.128 63.100 -0.053 0.000 0.843 11 P CB 0.304 31.992 31.700 -0.020 0.000 0.760 12 G N 1.810 110.512 108.800 -0.163 0.000 3.140 12 G HA2 0.377 4.337 3.960 0.000 0.000 0.271 12 G HA3 0.377 4.337 3.960 0.000 0.000 0.271 12 G C 0.722 175.598 174.900 -0.040 0.000 1.370 12 G CA -0.853 44.081 45.100 -0.276 0.000 1.014 12 G HN 0.288 nan 8.290 nan 0.000 0.541 13 L N 0.251 121.582 121.223 0.180 0.000 1.978 13 L HA -0.141 4.199 4.340 0.000 0.000 0.218 13 L C 2.700 179.454 176.870 -0.194 0.000 1.075 13 L CA 2.212 57.015 54.840 -0.062 0.000 0.767 13 L CB -0.456 41.466 42.059 -0.229 0.000 0.890 13 L HN 0.716 nan 8.230 nan 0.000 0.434 14 D N -0.835 119.417 120.400 -0.246 0.000 2.269 14 D HA -0.170 4.470 4.640 0.000 0.000 0.208 14 D C 1.382 177.670 176.300 -0.021 0.000 0.963 14 D CA 1.216 55.135 54.000 -0.135 0.000 0.864 14 D CB -0.449 40.324 40.800 -0.046 0.000 0.936 14 D HN 0.404 nan 8.370 nan 0.000 0.505 15 D N 1.180 121.570 120.400 -0.017 0.000 2.144 15 D HA -0.031 4.609 4.640 0.000 0.000 0.199 15 D C 2.239 178.550 176.300 0.018 0.000 0.984 15 D CA 1.870 55.871 54.000 0.000 0.000 0.834 15 D CB -0.085 40.701 40.800 -0.023 0.000 0.955 15 D HN 0.310 nan 8.370 nan 0.000 0.465 16 A N 0.374 123.211 122.820 0.028 0.000 1.883 16 A HA -0.188 4.132 4.320 0.000 0.000 0.217 16 A C 2.340 179.978 177.584 0.089 0.000 1.186 16 A CA 1.282 53.372 52.037 0.088 0.000 0.624 16 A CB -0.889 18.197 19.000 0.143 0.000 0.822 16 A HN 0.160 nan 8.150 nan 0.000 0.444 17 V N -0.264 119.680 119.914 0.050 0.000 2.490 17 V HA -0.215 3.905 4.120 0.000 0.000 0.250 17 V C 2.976 179.098 176.094 0.047 0.000 1.061 17 V CA 1.779 64.111 62.300 0.054 0.000 1.064 17 V CB -1.231 30.621 31.823 0.048 0.000 0.670 17 V HN 0.623 nan 8.190 nan 0.000 0.461 18 A N -0.042 122.803 122.820 0.041 0.000 1.969 18 A HA -0.119 4.201 4.320 0.000 0.000 0.218 18 A C 2.178 179.785 177.584 0.039 0.000 1.169 18 A CA 1.607 53.667 52.037 0.037 0.000 0.635 18 A CB -0.453 18.568 19.000 0.035 0.000 0.810 18 A HN 0.515 nan 8.150 nan 0.000 0.445 19 I N -0.430 120.166 120.570 0.045 0.000 2.202 19 I HA -0.236 3.934 4.170 0.000 0.000 0.242 19 I C 2.354 178.519 176.117 0.080 0.000 1.091 19 I CA 0.986 62.312 61.300 0.044 0.000 1.368 19 I CB -0.385 37.631 38.000 0.028 0.000 1.058 19 I HN 0.288 nan 8.210 nan 0.000 0.410 20 L N 0.073 121.354 121.223 0.096 0.000 2.012 20 L HA -0.249 4.091 4.340 0.000 0.000 0.210 20 L C 2.634 179.558 176.870 0.089 0.000 1.073 20 L CA 1.179 56.091 54.840 0.121 0.000 0.748 20 L CB -0.658 41.472 42.059 0.118 0.000 0.891 20 L HN 0.279 nan 8.230 nan 0.000 0.431 21 L N 0.226 121.477 121.223 0.046 0.000 2.042 21 L HA -0.163 4.177 4.340 0.000 0.000 0.210 21 L C 2.585 179.469 176.870 0.022 0.000 1.076 21 L CA 2.036 56.880 54.840 0.007 0.000 0.749 21 L CB -0.676 41.367 42.059 -0.028 0.000 0.893 21 L HN 0.156 nan 8.230 nan 0.000 0.432 22 A N -1.645 121.203 122.820 0.047 0.000 1.969 22 A HA -0.257 4.063 4.320 0.000 0.000 0.218 22 A C 2.247 179.888 177.584 0.094 0.000 1.169 22 A CA 1.661 53.729 52.037 0.051 0.000 0.635 22 A CB -0.909 18.117 19.000 0.044 0.000 0.810 22 A HN 0.713 nan 8.150 nan 0.000 0.445 23 H N -0.346 118.720 119.070 -0.006 0.000 2.284 23 H HA 0.047 4.603 4.556 0.000 0.000 0.304 23 H C 2.229 177.553 175.328 -0.006 0.000 1.069 23 H CA 1.834 57.879 56.048 -0.005 0.000 1.327 23 H CB -0.806 28.956 29.762 -0.001 0.000 1.387 23 H HN 0.280 nan 8.280 nan 0.000 0.498 24 G N 0.608 109.342 108.800 -0.110 0.000 2.432 24 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 24 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 24 G C 0.968 175.800 174.900 -0.114 0.000 1.135 24 G CA 0.282 45.277 45.100 -0.175 0.000 0.767 24 G HN 0.472 nan 8.290 nan 0.000 0.550 25 N N 0.909 119.571 118.700 -0.064 0.000 2.497 25 N HA 0.127 4.867 4.740 0.000 0.000 0.271 25 N C -1.818 173.663 175.510 -0.048 0.000 1.142 25 N CA -1.297 51.722 53.050 -0.052 0.000 0.965 25 N CB 1.915 40.379 38.487 -0.038 0.000 1.077 25 N HN -0.113 nan 8.380 nan 0.000 0.462 26 P HA 0.012 nan 4.420 nan 0.000 0.230 26 P C 0.439 177.723 177.300 -0.026 0.000 1.158 26 P CA 0.721 63.798 63.100 -0.038 0.000 0.769 26 P CB 0.429 32.108 31.700 -0.036 0.000 0.807 27 E N -0.902 119.282 120.200 -0.026 0.000 2.385 27 E HA 0.043 4.393 4.350 0.000 0.000 0.194 27 E C 0.456 177.045 176.600 -0.018 0.000 1.013 27 E CA 0.319 56.705 56.400 -0.023 0.000 0.866 27 E CB -0.005 29.677 29.700 -0.030 0.000 0.832 27 E HN 0.042 nan 8.360 nan 0.000 0.500 28 I N 1.436 121.999 120.570 -0.013 0.000 2.392 28 I HA 0.264 4.434 4.170 0.000 0.000 0.295 28 I C -0.059 176.062 176.117 0.006 0.000 0.985 28 I CA -0.452 60.845 61.300 -0.005 0.000 1.221 28 I CB 1.382 39.383 38.000 0.002 0.000 1.366 28 I HN -0.003 nan 8.210 nan 0.000 0.467 29 E N 5.815 126.018 120.200 0.005 0.000 2.141 29 E HA 0.238 4.588 4.350 0.000 0.000 0.259 29 E C -1.276 175.329 176.600 0.007 0.000 0.883 29 E CA -0.864 55.544 56.400 0.013 0.000 0.744 29 E CB 1.346 31.053 29.700 0.011 0.000 1.150 29 E HN 0.359 nan 8.360 nan 0.000 0.420 30 L N 6.690 127.926 121.223 0.022 0.000 2.433 30 L HA 0.123 4.463 4.340 0.000 0.000 0.284 30 L C 0.634 177.501 176.870 -0.005 0.000 1.120 30 L CA 0.437 55.281 54.840 0.008 0.000 0.879 30 L CB 0.262 42.335 42.059 0.023 0.000 1.232 30 L HN 0.800 nan 8.230 nan 0.000 0.454 31 L N 4.272 125.479 121.223 -0.026 0.000 2.156 31 L HA 0.184 4.524 4.340 0.000 0.000 0.208 31 L C 0.905 177.761 176.870 -0.024 0.000 1.095 31 L CA 0.806 55.628 54.840 -0.030 0.000 0.770 31 L CB -0.492 41.517 42.059 -0.083 0.000 0.914 31 L HN 0.775 nan 8.230 nan 0.000 0.439 32 A N -0.531 122.270 122.820 -0.031 0.000 2.597 32 A HA 0.644 4.965 4.320 0.000 0.000 0.292 32 A C -1.441 176.121 177.584 -0.037 0.000 1.057 32 A CA -0.534 51.484 52.037 -0.031 0.000 0.674 32 A CB 1.002 19.986 19.000 -0.026 0.000 1.278 32 A HN -0.004 nan 8.150 nan 0.000 0.416 33 I N 2.130 122.675 120.570 -0.043 0.000 2.410 33 I HA 0.452 4.622 4.170 0.000 0.000 0.286 33 I C 0.104 176.191 176.117 -0.051 0.000 1.009 33 I CA -0.360 60.912 61.300 -0.047 0.000 1.111 33 I CB 2.139 40.105 38.000 -0.056 0.000 1.262 33 I HN 0.773 nan 8.210 nan 0.000 0.443 34 T N 1.180 115.706 114.554 -0.047 0.000 2.888 34 T HA 0.684 5.035 4.350 0.000 0.000 0.284 34 T C -0.046 174.619 174.700 -0.057 0.000 1.017 34 T CA -0.713 61.354 62.100 -0.055 0.000 1.022 34 T CB 1.849 70.691 68.868 -0.044 0.000 1.013 34 T HN 0.577 nan 8.240 nan 0.000 0.465 35 T N -0.678 113.832 114.554 -0.073 0.000 2.940 35 T HA 0.805 5.155 4.350 0.000 0.000 0.288 35 T C -0.228 174.436 174.700 -0.059 0.000 1.033 35 T CA -0.755 61.307 62.100 -0.063 0.000 1.033 35 T CB 1.308 70.133 68.868 -0.071 0.000 1.079 35 T HN 0.941 nan 8.240 nan 0.000 0.496 36 V N -0.454 119.439 119.914 -0.034 0.000 3.181 36 V HA 0.712 4.832 4.120 0.000 0.000 0.308 36 V C 0.199 176.291 176.094 -0.003 0.000 1.214 36 V CA -1.432 60.858 62.300 -0.016 0.000 1.053 36 V CB 1.386 33.212 31.823 0.005 0.000 1.069 36 V HN 1.011 nan 8.190 nan 0.000 0.441 37 V N 0.227 120.146 119.914 0.008 0.000 2.924 37 V HA 0.855 4.975 4.120 0.000 0.000 0.305 37 V C 1.034 177.158 176.094 0.050 0.000 1.073 37 V CA 1.081 63.394 62.300 0.021 0.000 1.098 37 V CB 0.049 31.884 31.823 0.021 0.000 1.000 37 V HN 1.611 nan 8.190 nan 0.000 0.484 38 G N 1.837 110.692 108.800 0.091 0.000 2.229 38 G HA2 -0.078 3.883 3.960 0.000 0.000 0.089 38 G HA3 -0.078 3.883 3.960 0.000 0.000 0.089 38 G C 0.512 175.584 174.900 0.287 0.000 0.832 38 G CA 0.219 45.445 45.100 0.211 0.000 1.234 38 G HN 0.538 nan 8.290 nan 0.000 0.466 39 N N 0.214 118.995 118.700 0.136 0.000 2.137 39 N HA 0.022 4.762 4.740 0.000 0.000 0.190 39 N C 0.915 176.436 175.510 0.017 0.000 1.017 39 N CA 1.430 54.452 53.050 -0.048 0.000 0.859 39 N CB 0.065 38.307 38.487 -0.408 0.000 1.002 39 N HN 0.200 nan 8.380 nan 0.000 0.428 40 Q N -1.016 118.796 119.800 0.020 0.000 2.693 40 Q HA 0.202 4.542 4.340 0.000 0.000 0.306 40 Q C -0.793 175.221 176.000 0.024 0.000 0.969 40 Q CA -0.493 55.325 55.803 0.024 0.000 0.757 40 Q CB 1.187 29.928 28.738 0.005 0.000 1.494 40 Q HN 0.182 nan 8.270 nan 0.000 0.459 41 T N -1.075 113.487 114.554 0.012 0.000 2.926 41 T HA 0.129 4.479 4.350 0.000 0.000 0.307 41 T C 1.447 176.140 174.700 -0.011 0.000 1.059 41 T CA -0.367 61.736 62.100 0.005 0.000 1.122 41 T CB 0.395 69.262 68.868 -0.002 0.000 0.972 41 T HN 0.515 nan 8.240 nan 0.000 0.545 42 L N 2.396 123.611 121.223 -0.013 0.000 2.064 42 L HA -0.147 4.194 4.340 0.000 0.000 0.216 42 L C 2.666 179.510 176.870 -0.044 0.000 1.077 42 L CA 2.624 57.447 54.840 -0.029 0.000 0.766 42 L CB -1.434 40.608 42.059 -0.028 0.000 0.890 42 L HN 0.967 nan 8.230 nan 0.000 0.435 43 A N -0.766 122.029 122.820 -0.041 0.000 1.845 43 A HA -0.256 4.064 4.320 0.000 0.000 0.215 43 A C 2.315 179.857 177.584 -0.070 0.000 1.195 43 A CA 2.131 54.135 52.037 -0.055 0.000 0.616 43 A CB -0.593 18.380 19.000 -0.046 0.000 0.832 43 A HN 0.519 nan 8.150 nan 0.000 0.443 44 K N -0.587 119.776 120.400 -0.061 0.000 2.032 44 K HA -0.112 4.208 4.320 0.000 0.000 0.209 44 K C 1.853 178.423 176.600 -0.050 0.000 1.048 44 K CA 1.518 57.765 56.287 -0.066 0.000 0.927 44 K CB -0.530 31.946 32.500 -0.039 0.000 0.712 44 K HN 0.253 nan 8.250 nan 0.000 0.441 45 V N 1.314 121.204 119.914 -0.041 0.000 2.469 45 V HA -0.256 3.864 4.120 0.000 0.000 0.251 45 V C 2.069 178.126 176.094 -0.062 0.000 1.064 45 V CA 2.051 64.326 62.300 -0.041 0.000 1.066 45 V CB -0.497 31.302 31.823 -0.039 0.000 0.667 45 V HN 0.449 nan 8.190 nan 0.000 0.461 46 T N -0.832 113.671 114.554 -0.084 0.000 2.857 46 T HA -0.156 4.195 4.350 0.000 0.000 0.266 46 T C 2.027 176.619 174.700 -0.180 0.000 1.048 46 T CA 1.395 63.424 62.100 -0.118 0.000 1.139 46 T CB -0.199 68.601 68.868 -0.112 0.000 0.874 46 T HN 0.413 nan 8.240 nan 0.000 0.455 47 R N 1.232 121.620 120.500 -0.187 0.000 2.081 47 R HA -0.111 4.229 4.340 0.000 0.000 0.235 47 R C 2.036 178.212 176.300 -0.207 0.000 1.131 47 R CA 1.509 57.431 56.100 -0.296 0.000 0.960 47 R CB -0.196 29.977 30.300 -0.212 0.000 0.856 47 R HN 0.249 nan 8.270 nan 0.000 0.436 48 N N 0.764 119.454 118.700 -0.016 0.000 2.120 48 N HA -0.146 4.594 4.740 0.000 0.000 0.188 48 N C 1.620 177.115 175.510 -0.024 0.000 1.024 48 N CA 1.584 54.687 53.050 0.087 0.000 0.852 48 N CB -0.473 38.074 38.487 0.100 0.000 1.003 48 N HN 0.331 nan 8.380 nan 0.000 0.424 49 A N 1.155 123.926 122.820 -0.081 0.000 1.940 49 A HA -0.197 4.124 4.320 0.000 0.000 0.219 49 A C 2.168 179.665 177.584 -0.145 0.000 1.176 49 A CA 1.391 53.371 52.037 -0.094 0.000 0.631 49 A CB -0.555 18.387 19.000 -0.096 0.000 0.814 49 A HN 0.370 nan 8.150 nan 0.000 0.446 50 Q N -1.165 118.476 119.800 -0.264 0.000 2.046 50 Q HA -0.138 4.203 4.340 0.000 0.000 0.200 50 Q C 2.122 178.002 176.000 -0.199 0.000 0.975 50 Q CA 1.360 56.955 55.803 -0.347 0.000 0.836 50 Q CB -0.379 27.887 28.738 -0.786 0.000 0.896 50 Q HN 0.577 nan 8.270 nan 0.000 0.428 51 L N 0.777 121.905 121.223 -0.158 0.000 1.990 51 L HA -0.191 4.149 4.340 0.000 0.000 0.213 51 L C 2.296 179.103 176.870 -0.106 0.000 1.072 51 L CA 1.968 56.862 54.840 0.090 0.000 0.755 51 L CB -0.819 41.317 42.059 0.128 0.000 0.889 51 L HN 0.229 nan 8.230 nan 0.000 0.432 52 V N -1.010 118.826 119.914 -0.130 0.000 2.548 52 V HA -0.066 4.055 4.120 0.000 0.000 0.249 52 V C 2.415 178.433 176.094 -0.127 0.000 1.055 52 V CA 1.531 63.726 62.300 -0.175 0.000 1.065 52 V CB -0.981 30.839 31.823 -0.005 0.000 0.681 52 V HN 0.506 nan 8.190 nan 0.000 0.462 53 A N 0.049 122.806 122.820 -0.105 0.000 1.972 53 A HA -0.184 4.136 4.320 0.000 0.000 0.219 53 A C 1.864 179.389 177.584 -0.097 0.000 1.169 53 A CA 2.014 53.981 52.037 -0.117 0.000 0.635 53 A CB -0.773 18.159 19.000 -0.113 0.000 0.810 53 A HN 0.611 nan 8.150 nan 0.000 0.446 54 D N -0.049 120.317 120.400 -0.057 0.000 2.084 54 D HA -0.071 4.569 4.640 0.000 0.000 0.196 54 D C 1.836 178.096 176.300 -0.066 0.000 0.985 54 D CA 0.996 54.981 54.000 -0.024 0.000 0.826 54 D CB -0.309 40.527 40.800 0.060 0.000 0.978 54 D HN 0.453 nan 8.370 nan 0.000 0.456 55 I N 0.783 121.271 120.570 -0.138 0.000 2.208 55 I HA -0.266 3.904 4.170 0.000 0.000 0.245 55 I C 1.985 178.055 176.117 -0.079 0.000 1.097 55 I CA 1.170 62.365 61.300 -0.175 0.000 1.363 55 I CB -0.151 37.597 38.000 -0.421 0.000 1.051 55 I HN -0.045 nan 8.210 nan 0.000 0.413 56 A N 0.289 123.079 122.820 -0.050 0.000 2.238 56 A HA 0.294 4.614 4.320 0.000 0.000 0.208 56 A C 1.682 179.318 177.584 0.086 0.000 1.177 56 A CA 0.639 52.711 52.037 0.058 0.000 0.804 56 A CB -0.665 18.398 19.000 0.105 0.000 0.823 56 A HN 0.563 nan 8.150 nan 0.000 0.482 57 G N 0.063 108.869 108.800 0.009 0.000 2.295 57 G HA2 -0.237 3.723 3.960 0.000 0.000 0.287 57 G HA3 -0.237 3.723 3.960 0.000 0.000 0.287 57 G C 0.023 174.922 174.900 -0.001 0.000 1.055 57 G CA 0.412 45.526 45.100 0.024 0.000 0.922 57 G HN 0.525 nan 8.290 nan 0.000 0.503 58 I N 1.040 121.511 120.570 -0.165 0.000 2.575 58 I HA 0.481 4.651 4.170 0.000 0.000 0.285 58 I C 0.999 177.048 176.117 -0.113 0.000 1.085 58 I CA 0.531 61.651 61.300 -0.300 0.000 1.403 58 I CB 1.157 38.882 38.000 -0.457 0.000 1.409 58 I HN 0.383 nan 8.210 nan 0.000 0.557 59 T N 0.345 114.865 114.554 -0.058 0.000 2.900 59 T HA 0.597 4.948 4.350 0.000 0.000 0.303 59 T C 0.378 175.071 174.700 -0.011 0.000 1.142 59 T CA -0.151 61.936 62.100 -0.022 0.000 1.007 59 T CB 1.841 70.711 68.868 0.004 0.000 1.156 59 T HN 1.039 nan 8.240 nan 0.000 0.490 60 G N 0.174 108.969 108.800 -0.008 0.000 2.143 60 G HA2 -0.151 3.809 3.960 0.000 0.000 0.249 60 G HA3 -0.151 3.809 3.960 0.000 0.000 0.249 60 G C -0.106 174.792 174.900 -0.004 0.000 0.981 60 G CA 0.027 45.128 45.100 0.001 0.000 0.665 60 G HN 1.320 nan 8.290 nan 0.000 0.528 61 V N 2.604 122.505 119.914 -0.022 0.000 2.407 61 V HA 0.533 4.654 4.120 0.000 0.000 0.291 61 V C -1.611 174.463 176.094 -0.033 0.000 1.018 61 V CA -1.489 60.794 62.300 -0.028 0.000 0.842 61 V CB 2.083 33.876 31.823 -0.050 0.000 0.996 61 V HN 0.248 nan 8.190 nan 0.000 0.426 62 P HA 0.374 nan 4.420 nan 0.000 0.276 62 P C -0.794 176.482 177.300 -0.040 0.000 1.230 62 P CA -0.059 63.026 63.100 -0.025 0.000 0.776 62 P CB 1.257 32.950 31.700 -0.012 0.000 0.888 63 I N 2.282 122.822 120.570 -0.050 0.000 2.359 63 I HA 0.420 4.590 4.170 0.000 0.000 0.284 63 I C 0.203 176.281 176.117 -0.065 0.000 1.018 63 I CA -0.710 60.551 61.300 -0.065 0.000 1.173 63 I CB 1.407 39.356 38.000 -0.085 0.000 1.326 63 I HN 0.335 nan 8.210 nan 0.000 0.462 64 A N 5.355 128.135 122.820 -0.066 0.000 2.303 64 A HA 0.850 5.170 4.320 0.000 0.000 0.320 64 A C 0.107 177.623 177.584 -0.114 0.000 1.192 64 A CA -0.485 51.506 52.037 -0.077 0.000 0.821 64 A CB 1.073 20.038 19.000 -0.058 0.000 1.188 64 A HN 0.752 nan 8.150 nan 0.000 0.492 65 A N 1.923 124.661 122.820 -0.137 0.000 2.386 65 A HA 0.710 5.031 4.320 0.000 0.000 0.248 65 A C 0.831 178.219 177.584 -0.328 0.000 1.082 65 A CA 0.444 52.376 52.037 -0.174 0.000 0.789 65 A CB 0.285 19.201 19.000 -0.140 0.000 1.025 65 A HN 1.670 nan 8.150 nan 0.000 0.490 66 G N -1.004 107.608 108.800 -0.314 0.000 3.264 66 G HA2 0.432 4.392 3.960 0.000 0.000 0.168 66 G HA3 0.432 4.392 3.960 0.000 0.000 0.168 66 G C -0.413 174.353 174.900 -0.223 0.000 1.145 66 G CA -0.174 44.639 45.100 -0.479 0.000 0.855 66 G HN 0.944 nan 8.290 nan 0.000 0.629 67 C N 1.793 121.093 119.300 -0.000 0.000 2.634 67 C HA 0.224 4.684 4.460 0.000 0.000 0.418 67 C C 1.316 176.327 174.990 0.034 0.000 1.373 67 C CA 0.095 59.168 59.018 0.091 0.000 1.756 67 C CB -0.003 27.798 27.740 0.102 0.000 2.589 67 C HN 0.765 nan 8.230 nan 0.000 0.602 68 D N 0.755 121.180 120.400 0.041 0.000 2.349 68 D HA 0.076 4.716 4.640 0.000 0.000 0.214 68 D C 0.230 176.543 176.300 0.020 0.000 1.063 68 D CA 0.365 54.376 54.000 0.020 0.000 0.847 68 D CB 0.278 41.088 40.800 0.018 0.000 0.933 68 D HN 0.621 nan 8.370 nan 0.000 0.513 69 K N 0.020 120.435 120.400 0.026 0.000 2.551 69 K HA 0.444 4.764 4.320 0.000 0.000 0.269 69 K C -2.935 173.675 176.600 0.017 0.000 0.949 69 K CA -1.789 54.509 56.287 0.018 0.000 0.849 69 K CB 2.663 35.174 32.500 0.018 0.000 1.411 69 K HN -0.210 nan 8.250 nan 0.000 0.432 70 P HA 0.049 nan 4.420 nan 0.000 0.272 70 P C 0.438 177.743 177.300 0.009 0.000 1.240 70 P CA -0.544 62.557 63.100 0.002 0.000 0.791 70 P CB 0.520 32.211 31.700 -0.015 0.000 0.978 71 L N 2.190 123.421 121.223 0.013 0.000 1.970 71 L HA -0.170 4.170 4.340 0.000 0.000 0.212 71 L C 1.772 178.645 176.870 0.005 0.000 1.071 71 L CA 2.291 57.140 54.840 0.015 0.000 0.751 71 L CB -0.875 41.196 42.059 0.021 0.000 0.889 71 L HN 0.200 nan 8.230 nan 0.000 0.432 72 V N -2.837 117.076 119.914 -0.001 0.000 3.219 72 V HA 0.171 4.291 4.120 0.000 0.000 0.240 72 V C 1.232 177.320 176.094 -0.009 0.000 1.222 72 V CA -0.186 62.110 62.300 -0.006 0.000 1.181 72 V CB 0.159 31.975 31.823 -0.011 0.000 0.941 72 V HN 0.159 nan 8.190 nan 0.000 0.471 73 R N 1.081 121.573 120.500 -0.012 0.000 2.649 73 R HA 0.333 4.673 4.340 0.000 0.000 0.270 73 R C 0.137 176.429 176.300 -0.012 0.000 1.105 73 R CA -0.170 55.921 56.100 -0.015 0.000 1.193 73 R CB 0.309 30.594 30.300 -0.025 0.000 1.120 73 R HN 0.086 nan 8.270 nan 0.000 0.561 74 K N 1.256 121.649 120.400 -0.011 0.000 2.185 74 K HA 0.202 4.522 4.320 0.000 0.000 0.271 74 K C 0.283 176.878 176.600 -0.008 0.000 1.013 74 K CA -0.220 56.064 56.287 -0.005 0.000 0.943 74 K CB 0.582 33.082 32.500 -0.000 0.000 0.998 74 K HN 0.485 nan 8.250 nan 0.000 0.468 75 I N 2.246 122.815 120.570 -0.001 0.000 2.845 75 I HA -0.132 4.038 4.170 0.000 0.000 0.296 75 I C 0.676 176.797 176.117 0.007 0.000 1.216 75 I CA 0.893 62.194 61.300 0.001 0.000 1.438 75 I CB 0.086 38.093 38.000 0.012 0.000 1.342 75 I HN 0.367 nan 8.210 nan 0.000 0.577 76 M N 7.125 126.727 119.600 0.003 0.000 2.183 76 M HA 0.308 4.788 4.480 0.000 0.000 0.277 76 M C -0.543 175.816 176.300 0.097 0.000 0.995 76 M CA -0.394 54.922 55.300 0.028 0.000 0.969 76 M CB 1.683 34.266 32.600 -0.028 0.000 1.659 76 M HN 0.750 nan 8.290 nan 0.000 0.462 77 T N 1.092 115.748 114.554 0.171 0.000 2.919 77 T HA 0.877 5.227 4.350 0.000 0.000 0.282 77 T C -0.014 174.889 174.700 0.339 0.000 1.020 77 T CA -0.507 61.755 62.100 0.270 0.000 0.994 77 T CB 1.889 70.837 68.868 0.132 0.000 1.180 77 T HN 0.703 nan 8.240 nan 0.000 0.566 78 A N -0.113 122.844 122.820 0.228 0.000 3.105 78 A HA 0.658 4.979 4.320 0.000 0.000 0.297 78 A C 1.498 179.134 177.584 0.087 0.000 0.977 78 A CA -0.150 51.929 52.037 0.069 0.000 1.020 78 A CB -0.674 18.101 19.000 -0.374 0.000 1.098 78 A HN 1.106 nan 8.150 nan 0.000 0.497 79 G N -1.002 107.804 108.800 0.011 0.000 2.559 79 G HA2 -0.137 3.824 3.960 0.000 0.000 0.216 79 G HA3 -0.137 3.824 3.960 0.000 0.000 0.216 79 G C 0.998 175.884 174.900 -0.023 0.000 1.126 79 G CA 1.049 46.139 45.100 -0.015 0.000 0.778 79 G HN 0.792 nan 8.290 nan 0.000 0.543 80 H N -0.687 118.432 119.070 0.082 0.000 2.547 80 H HA 0.161 4.717 4.556 0.000 0.000 0.272 80 H C 2.036 177.366 175.328 0.003 0.000 0.989 80 H CA 0.120 56.193 56.048 0.042 0.000 1.214 80 H CB 0.406 30.176 29.762 0.013 0.000 1.389 80 H HN 0.273 nan 8.280 nan 0.000 0.577 81 I N -0.688 119.935 120.570 0.088 0.000 3.039 81 I HA -0.083 4.087 4.170 0.000 0.000 0.270 81 I C 1.179 177.263 176.117 -0.055 0.000 1.150 81 I CA 1.046 62.304 61.300 -0.070 0.000 1.448 81 I CB -0.572 37.304 38.000 -0.207 0.000 1.197 81 I HN 0.419 nan 8.210 nan 0.000 0.450 82 H N 1.248 120.433 119.070 0.191 0.000 2.520 82 H HA 0.423 4.979 4.556 0.000 0.000 0.284 82 H C 1.000 176.449 175.328 0.202 0.000 1.037 82 H CA 0.639 56.822 56.048 0.226 0.000 1.168 82 H CB 0.530 30.346 29.762 0.091 0.000 1.497 82 H HN 0.339 nan 8.280 nan 0.000 0.547 83 G N 1.570 110.570 108.800 0.334 0.000 2.828 83 G HA2 -0.305 3.655 3.960 0.000 0.000 0.463 83 G HA3 -0.305 3.655 3.960 0.000 0.000 0.463 83 G C 0.602 175.576 174.900 0.123 0.000 1.394 83 G CA 0.148 45.383 45.100 0.225 0.000 0.862 83 G HN 0.402 nan 8.290 nan 0.000 0.540 84 E N -0.344 119.907 120.200 0.084 0.000 2.072 84 E HA -0.114 4.236 4.350 0.000 0.000 0.191 84 E C 2.786 179.418 176.600 0.053 0.000 0.985 84 E CA 1.909 58.340 56.400 0.051 0.000 0.801 84 E CB -0.208 29.518 29.700 0.043 0.000 0.750 84 E HN 0.870 nan 8.360 nan 0.000 0.452 85 S N -1.082 114.663 115.700 0.076 0.000 2.474 85 S HA 0.019 4.489 4.470 0.000 0.000 0.235 85 S C 1.733 176.401 174.600 0.114 0.000 0.997 85 S CA 1.011 59.277 58.200 0.110 0.000 0.949 85 S CB 0.011 63.361 63.200 0.249 0.000 0.766 85 S HN 0.555 nan 8.310 nan 0.000 0.517 86 G N 0.661 109.522 108.800 0.102 0.000 2.284 86 G HA2 -0.316 3.644 3.960 0.000 0.000 0.247 86 G HA3 -0.316 3.644 3.960 0.000 0.000 0.247 86 G C 0.406 175.370 174.900 0.108 0.000 1.012 86 G CA 0.515 45.671 45.100 0.093 0.000 0.618 86 G HN 0.624 nan 8.290 nan 0.000 0.521 87 M N 1.778 121.447 119.600 0.116 0.000 2.866 87 M HA 0.538 5.018 4.480 0.000 0.000 0.319 87 M C 1.596 177.864 176.300 -0.054 0.000 1.244 87 M CA 0.664 56.012 55.300 0.080 0.000 0.974 87 M CB -0.411 32.269 32.600 0.133 0.000 1.291 87 M HN 1.610 nan 8.290 nan 0.000 0.513 88 G N 0.553 109.268 108.800 -0.143 0.000 2.793 88 G HA2 -0.406 3.555 3.960 0.000 0.000 0.334 88 G HA3 -0.406 3.555 3.960 0.000 0.000 0.334 88 G C 0.549 175.054 174.900 -0.659 0.000 1.186 88 G CA 0.996 45.675 45.100 -0.701 0.000 0.960 88 G HN 0.870 nan 8.290 nan 0.000 0.562 89 T N -1.605 112.633 114.554 -0.527 0.000 3.442 89 T HA 0.565 4.916 4.350 0.000 0.000 0.295 89 T C 0.266 174.891 174.700 -0.126 0.000 1.007 89 T CA 0.651 62.590 62.100 -0.268 0.000 0.962 89 T CB 0.084 68.820 68.868 -0.221 0.000 1.187 89 T HN 1.816 nan 8.240 nan 0.000 0.490 90 V N -0.398 119.439 119.914 -0.128 0.000 2.644 90 V HA 0.943 5.063 4.120 0.000 0.000 0.295 90 V C 0.348 176.296 176.094 -0.243 0.000 1.053 90 V CA -1.246 60.974 62.300 -0.133 0.000 0.987 90 V CB 0.719 32.498 31.823 -0.073 0.000 1.006 90 V HN 0.551 nan 8.190 nan 0.000 0.472 91 A N 3.570 126.285 122.820 -0.174 0.000 2.310 91 A HA 0.752 5.073 4.320 0.000 0.000 0.299 91 A C -0.750 176.700 177.584 -0.223 0.000 1.147 91 A CA -0.498 51.481 52.037 -0.097 0.000 0.818 91 A CB 0.183 19.172 19.000 -0.020 0.000 1.096 91 A HN 0.852 nan 8.150 nan 0.000 0.495 92 Y N 2.159 122.467 120.300 0.014 0.000 2.335 92 Y HA 0.469 5.019 4.550 0.000 0.000 0.323 92 Y C -1.270 174.545 175.900 -0.142 0.000 1.224 92 Y CA -1.817 56.280 58.100 -0.005 0.000 1.241 92 Y CB 0.260 38.777 38.460 0.094 0.000 1.235 92 Y HN 0.557 nan 8.280 nan 0.000 0.492 93 P HA 0.214 nan 4.420 nan 0.000 0.276 93 P C -0.081 177.013 177.300 -0.342 0.000 1.261 93 P CA -0.201 62.728 63.100 -0.284 0.000 0.800 93 P CB 1.257 32.727 31.700 -0.383 0.000 1.066 94 A N 0.316 122.994 122.820 -0.236 0.000 1.898 94 A HA -0.092 4.228 4.320 0.000 0.000 0.216 94 A C 1.014 178.452 177.584 -0.243 0.000 1.181 94 A CA 1.373 53.301 52.037 -0.181 0.000 0.620 94 A CB -0.529 18.405 19.000 -0.110 0.000 0.819 94 A HN 0.741 nan 8.150 nan 0.000 0.442 95 E N -2.154 117.861 120.200 -0.308 0.000 2.356 95 E HA 0.559 4.909 4.350 0.000 0.000 0.275 95 E C -1.758 174.628 176.600 -0.356 0.000 0.904 95 E CA -0.768 55.478 56.400 -0.256 0.000 0.757 95 E CB 1.321 30.961 29.700 -0.100 0.000 1.232 95 E HN 0.190 nan 8.360 nan 0.000 0.442 96 F N 1.970 121.919 119.950 -0.001 0.000 2.422 96 F HA 0.359 4.886 4.527 0.000 0.000 0.333 96 F C 1.317 177.108 175.800 -0.015 0.000 1.095 96 F CA -0.468 57.528 58.000 -0.007 0.000 1.038 96 F CB 1.396 40.394 39.000 -0.004 0.000 1.156 96 F HN 0.444 nan 8.300 nan 0.000 0.483 97 K N 0.468 120.965 120.400 0.162 0.000 2.116 97 K HA 0.015 4.335 4.320 0.000 0.000 0.203 97 K C 0.179 176.825 176.600 0.076 0.000 1.052 97 K CA 0.697 57.032 56.287 0.080 0.000 0.952 97 K CB -0.000 32.525 32.500 0.043 0.000 0.729 97 K HN 0.448 nan 8.250 nan 0.000 0.446 98 N N 2.023 120.774 118.700 0.086 0.000 2.444 98 N HA 0.074 4.814 4.740 0.000 0.000 0.271 98 N C -0.696 174.829 175.510 0.025 0.000 1.069 98 N CA 0.150 53.216 53.050 0.027 0.000 0.965 98 N CB 1.021 39.498 38.487 -0.018 0.000 1.092 98 N HN -0.055 nan 8.380 nan 0.000 0.476 99 K N 1.143 121.547 120.400 0.006 0.000 2.156 99 K HA 0.370 4.690 4.320 0.000 0.000 0.250 99 K C -0.276 176.304 176.600 -0.033 0.000 0.955 99 K CA -0.797 55.490 56.287 -0.000 0.000 0.855 99 K CB 1.813 34.322 32.500 0.014 0.000 1.101 99 K HN 0.158 nan 8.250 nan 0.000 0.434 100 V N 2.480 122.367 119.914 -0.044 0.000 2.572 100 V HA -0.038 4.082 4.120 0.000 0.000 0.291 100 V C 1.061 177.134 176.094 -0.035 0.000 1.039 100 V CA -0.189 62.077 62.300 -0.057 0.000 1.055 100 V CB 0.516 32.300 31.823 -0.066 0.000 0.969 100 V HN 0.662 nan 8.190 nan 0.000 0.482 101 D N 2.954 123.333 120.400 -0.035 0.000 2.364 101 D HA -0.035 4.605 4.640 0.000 0.000 0.236 101 D C 0.997 177.290 176.300 -0.012 0.000 1.221 101 D CA 0.135 54.123 54.000 -0.019 0.000 0.891 101 D CB 0.977 41.766 40.800 -0.018 0.000 1.190 101 D HN 0.774 nan 8.370 nan 0.000 0.449 102 E N 0.542 120.742 120.200 0.000 0.000 2.122 102 E HA -0.041 4.309 4.350 0.000 0.000 0.190 102 E C 0.324 176.937 176.600 0.021 0.000 0.977 102 E CA 0.258 56.663 56.400 0.009 0.000 0.820 102 E CB 0.383 30.090 29.700 0.012 0.000 0.770 102 E HN 0.304 nan 8.360 nan 0.000 0.462 103 R N 0.555 121.070 120.500 0.025 0.000 2.641 103 R HA 0.075 4.415 4.340 0.000 0.000 0.269 103 R C 0.312 176.651 176.300 0.065 0.000 1.074 103 R CA -0.265 55.865 56.100 0.050 0.000 1.133 103 R CB 0.404 30.731 30.300 0.045 0.000 1.029 103 R HN 0.179 nan 8.270 nan 0.000 0.488 104 H N 1.210 120.281 119.070 0.002 0.000 2.683 104 H HA 0.067 4.623 4.556 0.000 0.000 0.339 104 H C 0.697 176.027 175.328 0.003 0.000 1.081 104 H CA 0.345 56.394 56.048 0.001 0.000 1.432 104 H CB 1.479 31.243 29.762 0.004 0.000 1.462 104 H HN 0.774 nan 8.280 nan 0.000 0.557 105 A N 4.951 127.671 122.820 -0.167 0.000 1.958 105 A HA -0.189 4.131 4.320 0.000 0.000 0.221 105 A C 2.526 180.173 177.584 0.105 0.000 1.178 105 A CA 1.971 53.976 52.037 -0.053 0.000 0.642 105 A CB -0.795 18.119 19.000 -0.143 0.000 0.816 105 A HN 0.565 nan 8.150 nan 0.000 0.453 106 V N 0.753 120.875 119.914 0.345 0.000 2.407 106 V HA -0.253 3.867 4.120 0.000 0.000 0.248 106 V C 2.269 178.457 176.094 0.157 0.000 1.055 106 V CA 2.120 64.578 62.300 0.263 0.000 1.049 106 V CB -0.830 31.146 31.823 0.254 0.000 0.662 106 V HN 0.595 nan 8.190 nan 0.000 0.455 107 N N -0.168 118.633 118.700 0.168 0.000 2.250 107 N HA -0.072 4.668 4.740 0.000 0.000 0.181 107 N C 1.726 177.281 175.510 0.075 0.000 1.017 107 N CA 1.001 54.104 53.050 0.090 0.000 0.866 107 N CB -0.270 38.262 38.487 0.075 0.000 0.985 107 N HN 0.345 nan 8.380 nan 0.000 0.429 108 L N 1.870 123.138 121.223 0.075 0.000 2.017 108 L HA -0.015 4.326 4.340 0.000 0.000 0.208 108 L C 2.013 178.911 176.870 0.046 0.000 1.073 108 L CA 1.292 56.162 54.840 0.050 0.000 0.745 108 L CB -0.800 41.278 42.059 0.031 0.000 0.894 108 L HN 0.058 nan 8.230 nan 0.000 0.432 109 I N -0.740 119.859 120.570 0.048 0.000 2.208 109 I HA -0.354 3.816 4.170 0.000 0.000 0.245 109 I C 2.427 178.577 176.117 0.055 0.000 1.097 109 I CA 1.684 63.010 61.300 0.043 0.000 1.363 109 I CB -0.288 37.744 38.000 0.052 0.000 1.051 109 I HN 0.266 nan 8.210 nan 0.000 0.413 110 I N 0.021 120.630 120.570 0.064 0.000 2.252 110 I HA -0.287 3.884 4.170 0.000 0.000 0.245 110 I C 2.270 178.423 176.117 0.060 0.000 1.102 110 I CA 1.207 62.544 61.300 0.062 0.000 1.385 110 I CB -0.489 37.543 38.000 0.053 0.000 1.064 110 I HN 0.274 nan 8.210 nan 0.000 0.414 111 D N 1.091 121.526 120.400 0.059 0.000 2.087 111 D HA -0.162 4.479 4.640 0.000 0.000 0.192 111 D C 2.376 178.732 176.300 0.093 0.000 0.993 111 D CA 1.494 55.533 54.000 0.064 0.000 0.828 111 D CB -0.091 40.744 40.800 0.058 0.000 0.968 111 D HN 0.228 nan 8.370 nan 0.000 0.448 112 L N 0.386 121.663 121.223 0.090 0.000 2.012 112 L HA -0.198 4.142 4.340 0.000 0.000 0.210 112 L C 2.725 179.676 176.870 0.134 0.000 1.073 112 L CA 0.793 55.704 54.840 0.119 0.000 0.748 112 L CB -0.531 41.528 42.059 0.001 0.000 0.891 112 L HN -0.038 nan 8.230 nan 0.000 0.431 113 V N -0.793 119.161 119.914 0.067 0.000 2.343 113 V HA -0.277 3.843 4.120 0.000 0.000 0.247 113 V C 2.524 178.680 176.094 0.104 0.000 1.051 113 V CA 1.475 63.817 62.300 0.070 0.000 1.036 113 V CB -0.419 31.444 31.823 0.066 0.000 0.654 113 V HN 0.377 nan 8.190 nan 0.000 0.451 114 M N 0.731 120.387 119.600 0.092 0.000 2.254 114 M HA -0.057 4.423 4.480 0.000 0.000 0.265 114 M C 2.404 178.751 176.300 0.079 0.000 1.066 114 M CA 1.975 57.320 55.300 0.074 0.000 1.123 114 M CB -1.330 31.301 32.600 0.052 0.000 1.388 114 M HN 0.626 nan 8.290 nan 0.000 0.425 115 S N -1.567 114.198 115.700 0.108 0.000 2.496 115 S HA -0.002 4.468 4.470 0.000 0.000 0.224 115 S C 0.694 175.306 174.600 0.019 0.000 0.996 115 S CA 0.028 58.263 58.200 0.059 0.000 0.927 115 S CB -0.411 62.809 63.200 0.033 0.000 0.774 115 S HN 0.413 nan 8.310 nan 0.000 0.524 116 H N 1.478 120.558 119.070 0.016 0.000 2.517 116 H HA 0.527 5.084 4.556 0.000 0.000 0.346 116 H C 0.225 175.562 175.328 0.016 0.000 1.222 116 H CA -0.637 55.420 56.048 0.015 0.000 1.314 116 H CB 0.390 30.162 29.762 0.015 0.000 1.609 116 H HN 0.121 nan 8.280 nan 0.000 0.571 117 E N 1.689 121.974 120.200 0.143 0.000 2.415 117 E HA 0.084 4.434 4.350 0.000 0.000 0.262 117 E C -2.159 174.492 176.600 0.085 0.000 1.038 117 E CA -1.416 55.034 56.400 0.082 0.000 0.921 117 E CB 0.077 29.814 29.700 0.061 0.000 0.950 117 E HN 0.400 nan 8.360 nan 0.000 0.438 118 P HA -0.066 nan 4.420 nan 0.000 0.267 118 P C -0.369 176.960 177.300 0.049 0.000 1.200 118 P CA 0.375 63.507 63.100 0.054 0.000 0.772 118 P CB 0.422 32.147 31.700 0.042 0.000 0.855 119 K N -0.230 120.199 120.400 0.048 0.000 3.071 119 K HA -0.157 4.163 4.320 0.000 0.000 0.265 119 K C 0.708 177.325 176.600 0.030 0.000 1.060 119 K CA 1.588 57.898 56.287 0.040 0.000 0.767 119 K CB -2.815 29.707 32.500 0.037 0.000 1.241 119 K HN 0.756 nan 8.250 nan 0.000 0.486 120 T N -3.366 111.205 114.554 0.029 0.000 2.959 120 T HA 0.355 4.705 4.350 0.000 0.000 0.254 120 T C 0.839 175.531 174.700 -0.013 0.000 1.003 120 T CA -0.274 61.838 62.100 0.019 0.000 0.950 120 T CB 0.361 69.257 68.868 0.047 0.000 1.090 120 T HN 0.213 nan 8.240 nan 0.000 0.503 121 I N 3.015 123.568 120.570 -0.028 0.000 2.377 121 I HA 0.468 4.638 4.170 0.000 0.000 0.293 121 I C -0.037 176.050 176.117 -0.051 0.000 0.987 121 I CA -0.902 60.359 61.300 -0.064 0.000 1.185 121 I CB 2.040 39.978 38.000 -0.104 0.000 1.341 121 I HN 0.186 nan 8.210 nan 0.000 0.455 122 T N 5.675 120.192 114.554 -0.061 0.000 2.829 122 T HA 0.631 4.981 4.350 0.000 0.000 0.280 122 T C -0.601 174.042 174.700 -0.095 0.000 0.999 122 T CA -0.716 61.340 62.100 -0.074 0.000 0.983 122 T CB 1.054 69.892 68.868 -0.050 0.000 0.968 122 T HN 0.356 nan 8.240 nan 0.000 0.446 123 L N 3.449 124.583 121.223 -0.148 0.000 2.326 123 L HA 0.617 4.957 4.340 0.000 0.000 0.278 123 L C -0.410 176.371 176.870 -0.149 0.000 1.092 123 L CA -1.068 53.679 54.840 -0.156 0.000 0.810 123 L CB 1.674 43.596 42.059 -0.228 0.000 1.153 123 L HN 0.504 nan 8.230 nan 0.000 0.439 124 V N 4.104 123.957 119.914 -0.102 0.000 2.320 124 V HA 0.271 4.391 4.120 0.000 0.000 0.268 124 V C -2.372 173.684 176.094 -0.065 0.000 1.021 124 V CA -1.352 60.900 62.300 -0.079 0.000 0.813 124 V CB 1.178 32.976 31.823 -0.041 0.000 1.054 124 V HN 0.585 nan 8.190 nan 0.000 0.444 125 P HA 0.355 nan 4.420 nan 0.000 0.286 125 P C 0.538 177.824 177.300 -0.023 0.000 1.269 125 P CA -0.091 62.981 63.100 -0.046 0.000 0.787 125 P CB 1.047 32.714 31.700 -0.055 0.000 0.920 126 T N -0.431 114.122 114.554 -0.002 0.000 3.288 126 T HA 0.553 4.904 4.350 0.000 0.000 0.293 126 T C 0.486 175.208 174.700 0.038 0.000 1.008 126 T CA -0.359 61.752 62.100 0.017 0.000 0.929 126 T CB -0.372 68.507 68.868 0.019 0.000 1.152 126 T HN 0.395 nan 8.240 nan 0.000 0.517 127 G N -0.056 108.769 108.800 0.041 0.000 3.135 127 G HA2 0.685 4.645 3.960 0.000 0.000 0.278 127 G HA3 0.685 4.645 3.960 0.000 0.000 0.278 127 G C 0.021 174.963 174.900 0.070 0.000 1.302 127 G CA -0.394 44.747 45.100 0.069 0.000 0.880 127 G HN 0.448 nan 8.290 nan 0.000 0.574 128 G N -1.086 107.753 108.800 0.064 0.000 2.544 128 G HA2 0.406 4.367 3.960 0.000 0.000 0.242 128 G HA3 0.406 4.367 3.960 0.000 0.000 0.242 128 G C 0.579 175.504 174.900 0.042 0.000 1.247 128 G CA -0.552 44.568 45.100 0.033 0.000 0.840 128 G HN 0.463 nan 8.290 nan 0.000 0.578 129 L N 1.618 122.874 121.223 0.055 0.000 2.645 129 L HA 0.028 4.368 4.340 0.000 0.000 0.235 129 L C 2.566 179.483 176.870 0.079 0.000 1.150 129 L CA 0.019 54.903 54.840 0.073 0.000 0.911 129 L CB -0.577 41.550 42.059 0.113 0.000 1.077 129 L HN 0.616 nan 8.230 nan 0.000 0.438 130 T N -0.322 114.268 114.554 0.060 0.000 2.624 130 T HA -0.203 4.147 4.350 0.000 0.000 0.268 130 T C 1.696 176.443 174.700 0.080 0.000 1.041 130 T CA 1.835 63.973 62.100 0.063 0.000 1.159 130 T CB -0.189 68.707 68.868 0.048 0.000 0.863 130 T HN 0.388 nan 8.240 nan 0.000 0.434 131 N N 1.057 119.803 118.700 0.076 0.000 2.188 131 N HA -0.017 4.723 4.740 0.000 0.000 0.184 131 N C 1.819 177.391 175.510 0.103 0.000 1.018 131 N CA 0.798 53.904 53.050 0.092 0.000 0.858 131 N CB -0.399 38.125 38.487 0.062 0.000 0.989 131 N HN 0.301 nan 8.380 nan 0.000 0.426 132 I N 1.055 121.687 120.570 0.102 0.000 2.315 132 I HA -0.101 4.069 4.170 0.000 0.000 0.248 132 I C 2.241 178.483 176.117 0.209 0.000 1.117 132 I CA 0.573 61.962 61.300 0.149 0.000 1.404 132 I CB -1.549 36.522 38.000 0.119 0.000 1.071 132 I HN 0.001 nan 8.210 nan 0.000 0.419 133 A N 0.760 123.680 122.820 0.167 0.000 1.897 133 A HA -0.133 4.187 4.320 0.000 0.000 0.215 133 A C 2.357 179.999 177.584 0.097 0.000 1.181 133 A CA 1.150 53.275 52.037 0.146 0.000 0.620 133 A CB -0.397 18.679 19.000 0.127 0.000 0.821 133 A HN 0.213 nan 8.150 nan 0.000 0.443 134 M N -0.249 119.404 119.600 0.088 0.000 2.065 134 M HA -0.175 4.305 4.480 0.000 0.000 0.259 134 M C 2.577 178.912 176.300 0.058 0.000 1.069 134 M CA 1.785 57.122 55.300 0.061 0.000 1.110 134 M CB -1.385 31.255 32.600 0.067 0.000 1.328 134 M HN 0.492 nan 8.290 nan 0.000 0.405 135 A N 0.234 123.106 122.820 0.087 0.000 1.908 135 A HA -0.043 4.277 4.320 0.000 0.000 0.218 135 A C 2.386 180.010 177.584 0.066 0.000 1.181 135 A CA 2.212 54.300 52.037 0.085 0.000 0.627 135 A CB -0.929 18.140 19.000 0.116 0.000 0.818 135 A HN 0.523 nan 8.150 nan 0.000 0.445 136 A N -0.985 121.881 122.820 0.076 0.000 2.015 136 A HA -0.105 4.215 4.320 0.000 0.000 0.219 136 A C 2.241 179.789 177.584 -0.061 0.000 1.163 136 A CA 1.304 53.322 52.037 -0.032 0.000 0.646 136 A CB -0.327 18.602 19.000 -0.119 0.000 0.806 136 A HN 0.428 nan 8.150 nan 0.000 0.448 137 R N -1.379 119.109 120.500 -0.020 0.000 2.090 137 R HA 0.072 4.412 4.340 0.000 0.000 0.219 137 R C 1.980 178.267 176.300 -0.022 0.000 1.100 137 R CA 0.892 56.976 56.100 -0.027 0.000 0.991 137 R CB -0.964 29.331 30.300 -0.009 0.000 0.893 137 R HN 0.499 nan 8.270 nan 0.000 0.443 138 L N 1.447 122.664 121.223 -0.009 0.000 2.093 138 L HA -0.094 4.246 4.340 0.000 0.000 0.208 138 L C 0.273 177.137 176.870 -0.011 0.000 1.085 138 L CA 1.727 56.560 54.840 -0.011 0.000 0.755 138 L CB -0.084 41.971 42.059 -0.007 0.000 0.904 138 L HN 0.012 nan 8.230 nan 0.000 0.435 139 E N -0.681 119.514 120.200 -0.008 0.000 2.761 139 E HA 0.248 4.598 4.350 0.000 0.000 0.266 139 E C -2.093 174.493 176.600 -0.025 0.000 1.097 139 E CA -2.231 54.163 56.400 -0.009 0.000 0.773 139 E CB 0.803 30.508 29.700 0.009 0.000 1.453 139 E HN 0.042 nan 8.360 nan 0.000 0.388 140 P HA -0.141 nan 4.420 nan 0.000 0.226 140 P C 0.798 178.051 177.300 -0.078 0.000 1.146 140 P CA 0.546 63.595 63.100 -0.086 0.000 0.773 140 P CB 0.335 31.983 31.700 -0.087 0.000 0.772 141 R N 0.166 120.643 120.500 -0.038 0.000 2.189 141 R HA -0.017 4.324 4.340 0.000 0.000 0.223 141 R C 2.474 178.775 176.300 0.001 0.000 1.092 141 R CA 0.851 56.939 56.100 -0.021 0.000 0.989 141 R CB -0.739 29.558 30.300 -0.005 0.000 0.876 141 R HN 0.346 nan 8.270 nan 0.000 0.457 142 I N -1.528 119.052 120.570 0.017 0.000 2.676 142 I HA -0.132 4.038 4.170 0.000 0.000 0.259 142 I C 2.110 178.299 176.117 0.120 0.000 1.194 142 I CA 0.937 62.283 61.300 0.077 0.000 1.473 142 I CB -0.344 37.727 38.000 0.117 0.000 1.096 142 I HN -0.067 nan 8.210 nan 0.000 0.443 143 V N 0.513 120.415 119.914 -0.020 0.000 2.515 143 V HA -0.193 3.927 4.120 0.000 0.000 0.250 143 V C 1.851 177.999 176.094 0.090 0.000 1.058 143 V CA 2.162 64.423 62.300 -0.065 0.000 1.064 143 V CB -0.815 30.598 31.823 -0.684 0.000 0.675 143 V HN 0.390 nan 8.190 nan 0.000 0.461 144 D N 0.001 120.416 120.400 0.025 0.000 2.323 144 D HA 0.021 4.661 4.640 0.000 0.000 0.209 144 D C 2.327 178.672 176.300 0.075 0.000 0.973 144 D CA 0.761 54.787 54.000 0.044 0.000 0.874 144 D CB 0.023 40.826 40.800 0.006 0.000 0.930 144 D HN 0.550 nan 8.370 nan 0.000 0.521 145 R N 0.159 120.713 120.500 0.089 0.000 2.140 145 R HA 0.107 4.447 4.340 0.000 0.000 0.213 145 R C 0.785 177.142 176.300 0.096 0.000 1.059 145 R CA 0.015 56.165 56.100 0.083 0.000 1.000 145 R CB 0.345 30.690 30.300 0.074 0.000 0.910 145 R HN -0.052 nan 8.270 nan 0.000 0.455 146 V N 2.493 122.493 119.914 0.144 0.000 2.763 146 V HA -0.110 4.010 4.120 0.000 0.000 0.306 146 V C 1.605 177.748 176.094 0.081 0.000 1.059 146 V CA 0.536 62.904 62.300 0.115 0.000 1.138 146 V CB 1.275 33.204 31.823 0.177 0.000 0.940 146 V HN 0.235 nan 8.190 nan 0.000 0.489 147 K N 3.018 123.434 120.400 0.028 0.000 2.001 147 K HA -0.055 4.265 4.320 0.000 0.000 0.208 147 K C 0.589 177.197 176.600 0.013 0.000 1.048 147 K CA 1.697 57.998 56.287 0.022 0.000 0.932 147 K CB 0.242 32.744 32.500 0.003 0.000 0.715 147 K HN 0.949 nan 8.250 nan 0.000 0.437 148 E N -2.029 118.144 120.200 -0.045 0.000 2.417 148 E HA 0.213 4.563 4.350 0.000 0.000 0.280 148 E C -1.601 174.860 176.600 -0.232 0.000 1.112 148 E CA -1.050 55.289 56.400 -0.101 0.000 0.863 148 E CB 1.268 30.945 29.700 -0.039 0.000 1.346 148 E HN -0.139 nan 8.360 nan 0.000 0.443 149 V N 1.102 120.800 119.914 -0.359 0.000 2.495 149 V HA 0.521 4.641 4.120 0.000 0.000 0.298 149 V C -0.763 175.147 176.094 -0.307 0.000 1.031 149 V CA -0.746 61.286 62.300 -0.447 0.000 0.871 149 V CB 1.569 32.917 31.823 -0.792 0.000 0.988 149 V HN 0.542 nan 8.190 nan 0.000 0.432 150 V N 6.481 126.261 119.914 -0.223 0.000 2.380 150 V HA 0.524 4.644 4.120 0.000 0.000 0.286 150 V C -0.514 175.484 176.094 -0.161 0.000 1.015 150 V CA -0.456 61.733 62.300 -0.183 0.000 0.834 150 V CB 1.381 33.166 31.823 -0.064 0.000 1.009 150 V HN 0.784 nan 8.190 nan 0.000 0.428 151 L N 2.422 123.539 121.223 -0.177 0.000 2.341 151 L HA 0.818 5.158 4.340 0.000 0.000 0.267 151 L C -0.471 176.358 176.870 -0.070 0.000 1.009 151 L CA -0.703 54.068 54.840 -0.115 0.000 0.819 151 L CB 1.820 43.803 42.059 -0.126 0.000 1.323 151 L HN 0.516 nan 8.230 nan 0.000 0.425 152 M N 2.538 122.122 119.600 -0.027 0.000 2.080 152 M HA 0.763 5.243 4.480 0.000 0.000 0.350 152 M C -0.308 176.004 176.300 0.020 0.000 1.173 152 M CA 0.090 55.389 55.300 -0.003 0.000 1.052 152 M CB -0.085 32.528 32.600 0.023 0.000 1.577 152 M HN 1.046 nan 8.290 nan 0.000 0.455 153 G N 2.341 111.156 108.800 0.025 0.000 2.361 153 G HA2 0.520 4.481 3.960 0.000 0.000 0.299 153 G HA3 0.520 4.481 3.960 0.000 0.000 0.299 153 G C -0.660 174.278 174.900 0.063 0.000 1.544 153 G CA 0.324 45.454 45.100 0.051 0.000 0.860 153 G HN 1.278 nan 8.290 nan 0.000 0.610 154 G N -1.218 107.606 108.800 0.040 0.000 2.660 154 G HA2 0.592 4.552 3.960 0.000 0.000 0.247 154 G HA3 0.592 4.552 3.960 0.000 0.000 0.247 154 G C 0.400 175.290 174.900 -0.016 0.000 1.328 154 G CA 0.774 45.888 45.100 0.023 0.000 0.884 154 G HN 2.835 nan 8.290 nan 0.000 0.531 155 G N -2.285 106.504 108.800 -0.018 0.000 1.895 155 G HA2 0.613 4.573 3.960 0.000 0.000 0.302 155 G HA3 0.613 4.573 3.960 0.000 0.000 0.302 155 G C 0.002 174.875 174.900 -0.044 0.000 1.691 155 G CA 0.380 45.425 45.100 -0.091 0.000 0.929 155 G HN 2.075 nan 8.290 nan 0.000 0.629 156 Y N -0.385 119.926 120.300 0.018 0.000 2.439 156 Y HA 0.205 4.755 4.550 0.000 0.000 0.292 156 Y C 1.408 177.369 175.900 0.101 0.000 1.130 156 Y CA 1.384 59.492 58.100 0.013 0.000 1.254 156 Y CB 0.072 38.529 38.460 -0.004 0.000 1.000 156 Y HN 0.628 nan 8.280 nan 0.000 0.554 157 H N -0.684 118.312 119.070 -0.124 0.000 3.182 157 H HA 0.397 4.953 4.556 0.000 0.000 0.254 157 H C -0.572 174.734 175.328 -0.035 0.000 1.197 157 H CA -0.329 55.723 56.048 0.007 0.000 1.061 157 H CB 0.764 30.560 29.762 0.056 0.000 1.722 157 H HN 0.283 nan 8.280 nan 0.000 0.662 158 E N 0.204 120.429 120.200 0.043 0.000 2.413 158 E HA 0.547 4.897 4.350 0.000 0.000 0.277 158 E C -0.724 175.907 176.600 0.051 0.000 0.958 158 E CA -0.955 55.481 56.400 0.061 0.000 0.779 158 E CB 3.057 32.803 29.700 0.077 0.000 1.278 158 E HN 0.238 nan 8.360 nan 0.000 0.456 159 G N 0.394 109.246 108.800 0.086 0.000 2.695 159 G HA2 0.394 4.354 3.960 0.000 0.000 0.290 159 G HA3 0.394 4.354 3.960 0.000 0.000 0.290 159 G C -0.302 174.666 174.900 0.114 0.000 1.410 159 G CA -0.514 44.632 45.100 0.076 0.000 0.844 159 G HN 0.547 nan 8.290 nan 0.000 0.478 160 N N -1.474 117.291 118.700 0.109 0.000 2.428 160 N HA 0.120 4.860 4.740 0.000 0.000 0.249 160 N C 1.957 177.531 175.510 0.107 0.000 1.092 160 N CA 1.181 54.304 53.050 0.122 0.000 0.833 160 N CB -0.255 38.321 38.487 0.148 0.000 1.575 160 N HN 0.581 nan 8.380 nan 0.000 0.476 161 A N 0.584 123.484 122.820 0.133 0.000 1.902 161 A HA 0.097 4.418 4.320 0.000 0.000 0.217 161 A C 1.436 179.076 177.584 0.094 0.000 1.181 161 A CA 2.063 54.191 52.037 0.151 0.000 0.623 161 A CB -0.970 18.136 19.000 0.177 0.000 0.818 161 A HN 0.685 nan 8.150 nan 0.000 0.443 162 T N -5.033 109.565 114.554 0.073 0.000 2.742 162 T HA 0.436 4.786 4.350 0.000 0.000 0.282 162 T C 1.056 175.788 174.700 0.053 0.000 1.025 162 T CA 0.384 62.515 62.100 0.053 0.000 1.020 162 T CB 1.038 69.929 68.868 0.039 0.000 1.317 162 T HN 0.514 nan 8.240 nan 0.000 0.538 163 S N -0.066 115.660 115.700 0.043 0.000 2.419 163 S HA -0.095 4.375 4.470 0.000 0.000 0.233 163 S C 1.677 176.307 174.600 0.050 0.000 1.016 163 S CA 1.331 59.557 58.200 0.044 0.000 0.974 163 S CB -0.959 62.261 63.200 0.034 0.000 0.786 163 S HN 1.492 nan 8.310 nan 0.000 0.492 164 V N -3.356 116.586 119.914 0.046 0.000 3.398 164 V HA 0.811 4.931 4.120 0.000 0.000 0.298 164 V C 0.208 176.327 176.094 0.040 0.000 1.496 164 V CA -0.246 62.084 62.300 0.050 0.000 1.044 164 V CB -0.299 31.554 31.823 0.049 0.000 0.880 164 V HN 0.620 nan 8.190 nan 0.000 0.443 165 A N 0.284 123.127 122.820 0.038 0.000 2.374 165 A HA 0.785 5.105 4.320 0.000 0.000 0.317 165 A C -0.590 177.020 177.584 0.044 0.000 1.094 165 A CA -0.512 51.541 52.037 0.026 0.000 0.765 165 A CB 1.768 20.775 19.000 0.011 0.000 1.268 165 A HN 0.261 nan 8.150 nan 0.000 0.438 166 E N 1.764 121.986 120.200 0.036 0.000 2.216 166 E HA 0.245 4.595 4.350 0.000 0.000 0.279 166 E C 0.258 176.919 176.600 0.103 0.000 0.997 166 E CA -0.571 55.867 56.400 0.063 0.000 0.817 166 E CB 0.891 30.604 29.700 0.022 0.000 1.096 166 E HN 0.585 nan 8.360 nan 0.000 0.393 167 F N 5.707 125.654 119.950 -0.004 0.000 2.045 167 F HA -0.372 4.155 4.527 0.000 0.000 0.297 167 F C 1.518 177.325 175.800 0.013 0.000 1.114 167 F CA 2.378 60.386 58.000 0.012 0.000 1.207 167 F CB -0.134 38.882 39.000 0.027 0.000 0.964 167 F HN 0.527 nan 8.300 nan 0.000 0.486 168 N N 0.567 119.396 118.700 0.215 0.000 2.192 168 N HA -0.201 4.539 4.740 0.000 0.000 0.188 168 N C 1.848 177.342 175.510 -0.026 0.000 1.013 168 N CA 1.762 54.865 53.050 0.088 0.000 0.863 168 N CB -0.386 38.180 38.487 0.132 0.000 0.990 168 N HN 0.342 nan 8.380 nan 0.000 0.430 169 I N 0.271 120.832 120.570 -0.016 0.000 2.480 169 I HA -0.014 4.156 4.170 0.000 0.000 0.251 169 I C 2.177 178.251 176.117 -0.072 0.000 1.124 169 I CA 0.411 61.698 61.300 -0.023 0.000 1.444 169 I CB -0.691 37.296 38.000 -0.023 0.000 1.098 169 I HN 0.092 nan 8.210 nan 0.000 0.428 170 I N 1.825 122.328 120.570 -0.112 0.000 2.676 170 I HA -0.204 3.967 4.170 0.000 0.000 0.259 170 I C 2.363 178.369 176.117 -0.185 0.000 1.194 170 I CA 0.841 62.066 61.300 -0.124 0.000 1.473 170 I CB 0.203 38.146 38.000 -0.095 0.000 1.096 170 I HN 0.133 nan 8.210 nan 0.000 0.443 171 I N -2.118 118.264 120.570 -0.312 0.000 3.001 171 I HA -0.019 4.151 4.170 0.000 0.000 0.268 171 I C 0.022 176.050 176.117 -0.148 0.000 1.267 171 I CA 0.933 62.051 61.300 -0.303 0.000 1.472 171 I CB -0.188 37.530 38.000 -0.469 0.000 1.089 171 I HN 0.083 nan 8.210 nan 0.000 0.468 172 D N 0.563 120.904 120.400 -0.098 0.000 2.634 172 D HA 0.212 4.852 4.640 0.000 0.000 0.236 172 D C -2.211 174.083 176.300 -0.009 0.000 1.323 172 D CA -1.231 52.746 54.000 -0.039 0.000 0.884 172 D CB 1.332 42.122 40.800 -0.017 0.000 1.496 172 D HN -0.107 nan 8.370 nan 0.000 0.525 173 P HA -0.077 nan 4.420 nan 0.000 0.217 173 P C 1.299 178.630 177.300 0.052 0.000 1.151 173 P CA 0.906 64.011 63.100 0.008 0.000 0.828 173 P CB 0.442 32.135 31.700 -0.012 0.000 0.788 174 E N 0.092 120.314 120.200 0.037 0.000 2.152 174 E HA -0.095 4.255 4.350 0.000 0.000 0.192 174 E C 1.973 178.641 176.600 0.112 0.000 0.983 174 E CA 1.318 57.753 56.400 0.059 0.000 0.818 174 E CB -1.295 28.410 29.700 0.008 0.000 0.758 174 E HN 0.163 nan 8.360 nan 0.000 0.467 175 A N 2.205 125.080 122.820 0.092 0.000 1.877 175 A HA 0.022 4.342 4.320 0.000 0.000 0.216 175 A C 2.548 180.236 177.584 0.174 0.000 1.186 175 A CA 2.165 54.272 52.037 0.117 0.000 0.620 175 A CB -0.753 18.300 19.000 0.088 0.000 0.822 175 A HN 0.329 nan 8.150 nan 0.000 0.443 176 A N -1.269 121.651 122.820 0.168 0.000 1.908 176 A HA -0.252 4.068 4.320 0.000 0.000 0.218 176 A C 2.153 179.910 177.584 0.288 0.000 1.181 176 A CA 1.833 54.016 52.037 0.243 0.000 0.627 176 A CB -1.002 18.081 19.000 0.137 0.000 0.818 176 A HN 0.731 nan 8.150 nan 0.000 0.445 177 H N 0.049 119.185 119.070 0.111 0.000 2.387 177 H HA -0.087 4.469 4.556 0.000 0.000 0.299 177 H C 1.944 177.366 175.328 0.157 0.000 1.099 177 H CA 1.980 58.087 56.048 0.098 0.000 1.315 177 H CB -0.136 29.648 29.762 0.037 0.000 1.380 177 H HN 0.496 nan 8.280 nan 0.000 0.513 178 I N -0.143 120.591 120.570 0.273 0.000 2.179 178 I HA -0.252 3.918 4.170 0.000 0.000 0.242 178 I C 2.733 178.971 176.117 0.201 0.000 1.088 178 I CA 0.925 62.345 61.300 0.199 0.000 1.357 178 I CB -0.262 37.828 38.000 0.151 0.000 1.051 178 I HN 0.052 nan 8.210 nan 0.000 0.409 179 V N 0.501 120.594 119.914 0.300 0.000 2.261 179 V HA -0.287 3.833 4.120 0.000 0.000 0.246 179 V C 2.201 178.558 176.094 0.438 0.000 1.047 179 V CA 1.992 64.550 62.300 0.430 0.000 1.015 179 V CB -0.695 31.328 31.823 0.334 0.000 0.642 179 V HN 0.243 nan 8.190 nan 0.000 0.446 180 F N 0.671 120.728 119.950 0.179 0.000 2.451 180 F HA -0.064 4.464 4.527 0.000 0.000 0.299 180 F C 1.919 177.833 175.800 0.191 0.000 1.101 180 F CA 1.388 59.478 58.000 0.150 0.000 1.436 180 F CB -0.623 38.377 39.000 -0.001 0.000 1.074 180 F HN 0.258 nan 8.300 nan 0.000 0.553 181 N N -1.272 117.569 118.700 0.235 0.000 2.254 181 N HA -0.015 4.725 4.740 0.000 0.000 0.190 181 N C 0.376 175.870 175.510 -0.027 0.000 1.107 181 N CA -0.027 53.080 53.050 0.095 0.000 0.869 181 N CB 0.229 38.685 38.487 -0.053 0.000 0.983 181 N HN -0.049 nan 8.380 nan 0.000 0.487 182 E N 0.144 120.291 120.200 -0.088 0.000 2.392 182 E HA 0.046 4.396 4.350 0.000 0.000 0.256 182 E C 0.847 177.165 176.600 -0.470 0.000 1.145 182 E CA 0.078 56.230 56.400 -0.413 0.000 0.929 182 E CB 0.804 29.925 29.700 -0.965 0.000 0.998 182 E HN 0.195 nan 8.360 nan 0.000 0.442 183 S N 0.108 115.520 115.700 -0.481 0.000 2.607 183 S HA -0.031 4.439 4.470 0.000 0.000 0.224 183 S C 0.528 175.034 174.600 -0.157 0.000 0.969 183 S CA -0.288 57.656 58.200 -0.427 0.000 0.927 183 S CB -0.434 62.614 63.200 -0.253 0.000 0.772 183 S HN 0.424 nan 8.310 nan 0.000 0.533 184 W N 1.896 123.113 121.300 -0.137 0.000 2.079 184 W HA 0.512 5.173 4.660 0.000 0.000 0.354 184 W C 0.050 176.618 176.519 0.082 0.000 1.302 184 W CA -1.853 55.474 57.345 -0.030 0.000 1.281 184 W CB -0.207 29.238 29.460 -0.025 0.000 1.165 184 W HN -0.054 nan 8.180 nan 0.000 0.603 185 Q N 0.984 120.950 119.800 0.276 0.000 2.297 185 Q HA 0.311 4.651 4.340 0.000 0.000 0.267 185 Q C -0.706 175.275 176.000 -0.032 0.000 1.006 185 Q CA -0.232 55.659 55.803 0.145 0.000 0.896 185 Q CB 1.469 30.248 28.738 0.069 0.000 1.186 185 Q HN 0.429 nan 8.270 nan 0.000 0.392 186 V N 2.636 122.500 119.914 -0.084 0.000 2.540 186 V HA 0.354 4.474 4.120 0.000 0.000 0.302 186 V C -0.091 175.839 176.094 -0.274 0.000 1.035 186 V CA -0.632 61.496 62.300 -0.286 0.000 0.873 186 V CB 2.171 33.733 31.823 -0.434 0.000 0.992 186 V HN 0.681 nan 8.190 nan 0.000 0.428 187 T N 6.212 120.589 114.554 -0.294 0.000 2.772 187 T HA 0.448 4.798 4.350 0.000 0.000 0.288 187 T C -0.293 174.240 174.700 -0.280 0.000 0.994 187 T CA -0.201 61.716 62.100 -0.304 0.000 0.951 187 T CB 0.914 69.502 68.868 -0.467 0.000 0.933 187 T HN 0.646 nan 8.240 nan 0.000 0.447 188 M N 5.089 124.580 119.600 -0.182 0.000 2.063 188 M HA 0.404 4.884 4.480 0.000 0.000 0.348 188 M C -1.106 175.154 176.300 -0.066 0.000 1.180 188 M CA -0.587 54.668 55.300 -0.075 0.000 1.059 188 M CB 0.331 32.993 32.600 0.103 0.000 1.544 188 M HN 0.252 nan 8.290 nan 0.000 0.447 189 V N 6.214 126.074 119.914 -0.090 0.000 2.258 189 V HA 0.388 4.508 4.120 0.000 0.000 0.258 189 V C 0.897 176.970 176.094 -0.035 0.000 1.121 189 V CA -0.397 61.854 62.300 -0.081 0.000 0.942 189 V CB -0.194 31.565 31.823 -0.106 0.000 1.170 189 V HN 0.985 nan 8.190 nan 0.000 0.487 190 G N 2.370 111.159 108.800 -0.019 0.000 2.535 190 G HA2 0.468 4.428 3.960 0.000 0.000 0.303 190 G HA3 0.468 4.428 3.960 0.000 0.000 0.303 190 G C 0.844 175.679 174.900 -0.107 0.000 1.237 190 G CA -0.780 44.294 45.100 -0.044 0.000 0.986 190 G HN 0.547 nan 8.290 nan 0.000 0.494 191 L N -0.140 120.978 121.223 -0.174 0.000 2.189 191 L HA -0.125 4.215 4.340 0.000 0.000 0.214 191 L C 2.320 179.013 176.870 -0.296 0.000 1.097 191 L CA 1.139 55.775 54.840 -0.341 0.000 0.764 191 L CB -0.281 41.535 42.059 -0.405 0.000 0.900 191 L HN 0.528 nan 8.230 nan 0.000 0.436 192 D N 0.119 120.375 120.400 -0.240 0.000 2.149 192 D HA -0.218 4.422 4.640 0.000 0.000 0.198 192 D C 2.133 178.390 176.300 -0.072 0.000 0.990 192 D CA 1.452 55.322 54.000 -0.217 0.000 0.839 192 D CB 0.088 40.564 40.800 -0.539 0.000 0.948 192 D HN 0.339 nan 8.370 nan 0.000 0.460 193 L N 0.803 121.988 121.223 -0.064 0.000 2.121 193 L HA -0.095 4.245 4.340 0.000 0.000 0.200 193 L C 2.641 179.480 176.870 -0.051 0.000 1.077 193 L CA 1.566 56.387 54.840 -0.032 0.000 0.766 193 L CB -0.665 41.372 42.059 -0.037 0.000 0.931 193 L HN 0.007 nan 8.230 nan 0.000 0.452 194 T N -4.032 110.481 114.554 -0.068 0.000 2.946 194 T HA -0.276 4.074 4.350 0.000 0.000 0.271 194 T C 1.530 176.225 174.700 -0.009 0.000 1.104 194 T CA 1.731 63.794 62.100 -0.060 0.000 1.114 194 T CB -1.057 67.874 68.868 0.104 0.000 0.867 194 T HN 0.570 nan 8.240 nan 0.000 0.513 195 H N 0.473 119.561 119.070 0.031 0.000 2.559 195 H HA 0.123 4.679 4.556 0.000 0.000 0.273 195 H C 2.345 177.678 175.328 0.009 0.000 1.000 195 H CA 0.543 56.607 56.048 0.027 0.000 1.195 195 H CB 0.134 29.936 29.762 0.066 0.000 1.368 195 H HN 0.519 nan 8.280 nan 0.000 0.592 196 Q N -0.021 119.848 119.800 0.115 0.000 2.354 196 Q HA 0.145 4.485 4.340 0.000 0.000 0.203 196 Q C 1.042 177.151 176.000 0.182 0.000 0.933 196 Q CA 0.227 56.106 55.803 0.126 0.000 0.901 196 Q CB 0.724 29.520 28.738 0.098 0.000 1.007 196 Q HN 0.273 nan 8.270 nan 0.000 0.495 197 A N 1.509 124.329 122.820 -0.000 0.000 3.077 197 A HA 0.240 4.560 4.320 0.000 0.000 0.255 197 A C -0.257 177.456 177.584 0.215 0.000 1.728 197 A CA -0.099 51.891 52.037 -0.078 0.000 1.383 197 A CB -0.797 17.869 19.000 -0.556 0.000 1.097 197 A HN 0.216 nan 8.150 nan 0.000 0.634 198 L N 0.861 122.362 121.223 0.463 0.000 2.349 198 L HA 0.417 4.757 4.340 0.000 0.000 0.275 198 L C 0.860 178.046 176.870 0.526 0.000 1.115 198 L CA -0.352 54.719 54.840 0.384 0.000 0.820 198 L CB 1.373 43.599 42.059 0.279 0.000 1.135 198 L HN 0.483 nan 8.230 nan 0.000 0.445 199 A N 2.250 125.243 122.820 0.288 0.000 2.774 199 A HA 0.447 4.767 4.320 0.000 0.000 0.326 199 A C 0.442 178.002 177.584 -0.040 0.000 1.478 199 A CA -0.568 51.511 52.037 0.069 0.000 1.099 199 A CB -0.450 18.616 19.000 0.110 0.000 1.148 199 A HN 0.740 nan 8.150 nan 0.000 0.519 200 T N -0.055 114.477 114.554 -0.037 0.000 2.849 200 T HA 0.387 4.737 4.350 0.000 0.000 0.284 200 T C -1.703 172.941 174.700 -0.093 0.000 1.004 200 T CA -1.451 60.630 62.100 -0.032 0.000 1.021 200 T CB 0.721 69.602 68.868 0.022 0.000 1.013 200 T HN 0.176 nan 8.240 nan 0.000 0.527 201 P HA -0.092 nan 4.420 nan 0.000 0.217 201 P C -1.488 175.760 177.300 -0.087 0.000 1.158 201 P CA 1.454 64.513 63.100 -0.069 0.000 0.887 201 P CB -1.153 30.519 31.700 -0.046 0.000 0.792 202 P HA -0.154 nan 4.420 nan 0.000 0.215 202 P C 1.512 178.730 177.300 -0.137 0.000 1.157 202 P CA 1.263 64.316 63.100 -0.079 0.000 0.868 202 P CB -0.523 31.150 31.700 -0.045 0.000 0.788 203 I N -1.243 119.187 120.570 -0.232 0.000 2.179 203 I HA -0.179 3.991 4.170 0.000 0.000 0.242 203 I C 2.345 178.260 176.117 -0.337 0.000 1.088 203 I CA 1.523 62.565 61.300 -0.430 0.000 1.357 203 I CB -1.621 35.830 38.000 -0.915 0.000 1.051 203 I HN -0.018 nan 8.210 nan 0.000 0.409 204 L N 0.080 121.146 121.223 -0.261 0.000 2.127 204 L HA -0.255 4.086 4.340 0.000 0.000 0.211 204 L C 2.626 179.428 176.870 -0.114 0.000 1.089 204 L CA 1.242 55.981 54.840 -0.168 0.000 0.757 204 L CB -0.587 41.403 42.059 -0.115 0.000 0.899 204 L HN 0.301 nan 8.230 nan 0.000 0.434 205 Q N 0.727 120.466 119.800 -0.103 0.000 2.046 205 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 205 Q C 2.225 178.184 176.000 -0.068 0.000 0.975 205 Q CA 1.635 57.396 55.803 -0.070 0.000 0.836 205 Q CB -0.106 28.596 28.738 -0.058 0.000 0.896 205 Q HN 0.189 nan 8.270 nan 0.000 0.428 206 R N -0.958 119.490 120.500 -0.087 0.000 2.127 206 R HA -0.104 4.236 4.340 0.000 0.000 0.238 206 R C 2.171 178.433 176.300 -0.062 0.000 1.134 206 R CA 1.361 57.418 56.100 -0.071 0.000 0.975 206 R CB -0.295 29.954 30.300 -0.085 0.000 0.865 206 R HN 0.176 nan 8.270 nan 0.000 0.447 207 V N 0.740 120.606 119.914 -0.080 0.000 2.323 207 V HA -0.231 3.889 4.120 0.000 0.000 0.244 207 V C 2.273 178.349 176.094 -0.030 0.000 1.041 207 V CA 1.693 63.962 62.300 -0.052 0.000 1.025 207 V CB -0.406 31.379 31.823 -0.063 0.000 0.656 207 V HN 0.326 nan 8.190 nan 0.000 0.451 208 K N 0.274 120.654 120.400 -0.035 0.000 2.152 208 K HA -0.240 4.080 4.320 0.000 0.000 0.206 208 K C 1.948 178.539 176.600 -0.014 0.000 1.048 208 K CA 1.871 58.146 56.287 -0.020 0.000 0.933 208 K CB -0.128 32.358 32.500 -0.023 0.000 0.721 208 K HN 0.553 nan 8.250 nan 0.000 0.447 209 E N 0.070 120.259 120.200 -0.019 0.000 2.338 209 E HA -0.107 4.244 4.350 0.000 0.000 0.197 209 E C 1.654 178.249 176.600 -0.009 0.000 1.007 209 E CA 0.688 57.079 56.400 -0.014 0.000 0.849 209 E CB 0.222 29.912 29.700 -0.018 0.000 0.774 209 E HN 0.132 nan 8.360 nan 0.000 0.506 210 V N 0.963 120.872 119.914 -0.007 0.000 2.759 210 V HA -0.190 3.930 4.120 0.000 0.000 0.256 210 V C 0.659 176.755 176.094 0.004 0.000 1.080 210 V CA 1.094 63.393 62.300 -0.002 0.000 1.101 210 V CB -0.713 31.111 31.823 0.002 0.000 0.698 210 V HN 0.353 nan 8.190 nan 0.000 0.477 211 D N 1.428 121.831 120.400 0.005 0.000 2.704 211 D HA -0.161 4.480 4.640 0.000 0.000 0.232 211 D C 0.330 176.638 176.300 0.013 0.000 1.183 211 D CA 1.093 55.098 54.000 0.008 0.000 0.647 211 D CB -0.652 40.150 40.800 0.004 0.000 1.013 211 D HN 0.781 nan 8.370 nan 0.000 0.415 212 T N -3.062 111.505 114.554 0.021 0.000 2.888 212 T HA 0.460 4.810 4.350 0.000 0.000 0.288 212 T C 0.990 175.714 174.700 0.039 0.000 1.063 212 T CA -0.527 61.588 62.100 0.025 0.000 1.010 212 T CB 1.533 70.416 68.868 0.025 0.000 1.214 212 T HN -0.062 nan 8.240 nan 0.000 0.533 213 N N 0.932 119.655 118.700 0.039 0.000 2.084 213 N HA 0.072 4.812 4.740 0.000 0.000 0.190 213 N C -1.192 174.374 175.510 0.094 0.000 1.030 213 N CA 1.070 54.150 53.050 0.051 0.000 0.849 213 N CB -1.240 37.263 38.487 0.026 0.000 1.012 213 N HN 0.465 nan 8.380 nan 0.000 0.423 214 P HA -0.094 nan 4.420 nan 0.000 0.215 214 P C 0.828 178.242 177.300 0.190 0.000 1.153 214 P CA 1.741 64.933 63.100 0.153 0.000 0.853 214 P CB -0.161 31.604 31.700 0.109 0.000 0.788 215 A N -0.313 122.573 122.820 0.110 0.000 1.933 215 A HA -0.207 4.114 4.320 0.000 0.000 0.218 215 A C 2.241 179.866 177.584 0.069 0.000 1.175 215 A CA 1.474 53.556 52.037 0.076 0.000 0.628 215 A CB -1.011 18.015 19.000 0.043 0.000 0.814 215 A HN 0.072 nan 8.150 nan 0.000 0.444 216 R N -2.023 118.527 120.500 0.083 0.000 2.115 216 R HA -0.069 4.271 4.340 0.000 0.000 0.230 216 R C 1.957 178.314 176.300 0.096 0.000 1.111 216 R CA 1.370 57.512 56.100 0.070 0.000 0.976 216 R CB -0.423 29.916 30.300 0.064 0.000 0.870 216 R HN 0.613 nan 8.270 nan 0.000 0.445 217 F N 1.589 121.540 119.950 0.002 0.000 2.075 217 F HA -0.206 4.321 4.527 0.000 0.000 0.297 217 F C 2.307 178.112 175.800 0.010 0.000 1.113 217 F CA 1.666 59.664 58.000 -0.003 0.000 1.218 217 F CB -0.454 38.542 39.000 -0.007 0.000 0.984 217 F HN -0.138 nan 8.300 nan 0.000 0.472 218 M N -0.376 119.108 119.600 -0.193 0.000 2.108 218 M HA -0.203 4.277 4.480 0.000 0.000 0.261 218 M C 2.080 178.279 176.300 -0.169 0.000 1.066 218 M CA 1.805 56.953 55.300 -0.254 0.000 1.107 218 M CB -0.418 32.160 32.600 -0.037 0.000 1.356 218 M HN 0.372 nan 8.290 nan 0.000 0.406 219 L N 0.743 121.917 121.223 -0.082 0.000 2.046 219 L HA -0.197 4.143 4.340 0.000 0.000 0.208 219 L C 2.307 179.144 176.870 -0.054 0.000 1.077 219 L CA 2.082 56.893 54.840 -0.048 0.000 0.747 219 L CB -0.715 41.331 42.059 -0.021 0.000 0.896 219 L HN 0.456 nan 8.230 nan 0.000 0.432 220 E N -0.235 119.914 120.200 -0.084 0.000 2.047 220 E HA -0.231 4.119 4.350 0.000 0.000 0.191 220 E C 2.264 178.819 176.600 -0.075 0.000 0.987 220 E CA 1.802 58.165 56.400 -0.061 0.000 0.799 220 E CB -0.231 29.442 29.700 -0.046 0.000 0.752 220 E HN 0.687 nan 8.360 nan 0.000 0.449 221 I N -1.509 118.928 120.570 -0.221 0.000 2.315 221 I HA -0.181 3.989 4.170 0.000 0.000 0.248 221 I C 2.155 178.285 176.117 0.022 0.000 1.117 221 I CA 0.756 61.962 61.300 -0.156 0.000 1.404 221 I CB -0.315 37.463 38.000 -0.369 0.000 1.071 221 I HN 0.074 nan 8.210 nan 0.000 0.419 222 M N 1.324 120.921 119.600 -0.004 0.000 2.279 222 M HA -0.178 4.302 4.480 0.000 0.000 0.264 222 M C 1.731 178.110 176.300 0.131 0.000 1.062 222 M CA 1.673 57.037 55.300 0.107 0.000 1.099 222 M CB -1.450 31.188 32.600 0.063 0.000 1.394 222 M HN 0.426 nan 8.290 nan 0.000 0.426 223 D N -0.839 119.613 120.400 0.088 0.000 2.084 223 D HA -0.213 4.427 4.640 0.000 0.000 0.196 223 D C 1.990 178.369 176.300 0.131 0.000 0.985 223 D CA 1.156 55.206 54.000 0.083 0.000 0.826 223 D CB -0.132 40.705 40.800 0.061 0.000 0.978 223 D HN 0.340 nan 8.370 nan 0.000 0.456 224 Y N -0.483 119.846 120.300 0.047 0.000 2.128 224 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 224 Y C 2.036 178.012 175.900 0.126 0.000 1.154 224 Y CA 1.735 59.874 58.100 0.065 0.000 1.149 224 Y CB -0.541 37.951 38.460 0.053 0.000 0.976 224 Y HN 0.106 nan 8.280 nan 0.000 0.505 225 Y N 0.905 121.282 120.300 0.129 0.000 2.165 225 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 225 Y C 2.525 178.441 175.900 0.028 0.000 1.155 225 Y CA 2.155 60.297 58.100 0.071 0.000 1.164 225 Y CB -0.972 37.545 38.460 0.095 0.000 0.978 225 Y HN 0.151 nan 8.280 nan 0.000 0.513 226 T N -0.006 114.570 114.554 0.038 0.000 2.788 226 T HA -0.150 4.200 4.350 0.000 0.000 0.268 226 T C 1.823 176.474 174.700 -0.082 0.000 1.044 226 T CA 1.652 63.715 62.100 -0.061 0.000 1.139 226 T CB -0.090 68.763 68.868 -0.024 0.000 0.867 226 T HN 0.049 nan 8.240 nan 0.000 0.454 227 K N 0.871 121.209 120.400 -0.104 0.000 2.057 227 K HA 0.071 4.391 4.320 0.000 0.000 0.207 227 K C 1.952 178.427 176.600 -0.209 0.000 1.049 227 K CA 0.782 56.980 56.287 -0.149 0.000 0.931 227 K CB -0.699 31.698 32.500 -0.171 0.000 0.714 227 K HN 0.204 nan 8.250 nan 0.000 0.440 228 I N -0.476 119.935 120.570 -0.266 0.000 2.142 228 I HA -0.256 3.914 4.170 0.000 0.000 0.240 228 I C 1.842 177.787 176.117 -0.286 0.000 1.078 228 I CA 1.390 62.518 61.300 -0.287 0.000 1.343 228 I CB -0.457 37.372 38.000 -0.284 0.000 1.046 228 I HN 0.128 nan 8.210 nan 0.000 0.405 229 Y N 0.755 120.852 120.300 -0.338 0.000 2.207 229 Y HA -0.305 4.245 4.550 0.000 0.000 0.287 229 Y C 2.665 178.382 175.900 -0.305 0.000 1.156 229 Y CA 1.809 59.714 58.100 -0.325 0.000 1.182 229 Y CB -0.398 37.840 38.460 -0.370 0.000 0.979 229 Y HN 0.290 nan 8.280 nan 0.000 0.521 230 Q N -1.103 118.623 119.800 -0.123 0.000 2.167 230 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 230 Q C 2.068 177.848 176.000 -0.366 0.000 0.970 230 Q CA 1.552 57.270 55.803 -0.141 0.000 0.855 230 Q CB -0.030 28.665 28.738 -0.071 0.000 0.911 230 Q HN 0.379 nan 8.270 nan 0.000 0.438 231 S N 0.439 115.879 115.700 -0.433 0.000 2.291 231 S HA -0.021 4.449 4.470 0.000 0.000 0.185 231 S C 1.339 175.390 174.600 -0.913 0.000 0.996 231 S CA 0.205 58.060 58.200 -0.575 0.000 0.997 231 S CB -0.428 62.590 63.200 -0.303 0.000 0.899 231 S HN 0.279 nan 8.310 nan 0.000 0.493 232 N N 2.253 120.630 118.700 -0.538 0.000 2.081 232 N HA -0.181 4.559 4.740 0.000 0.000 0.193 232 N C 0.519 175.756 175.510 -0.455 0.000 1.015 232 N CA 1.414 54.206 53.050 -0.430 0.000 0.891 232 N CB -0.402 37.887 38.487 -0.330 0.000 1.076 232 N HN 0.393 nan 8.380 nan 0.000 0.607 233 R N 0.378 120.591 120.500 -0.479 0.000 3.256 233 R HA 0.196 4.536 4.340 0.000 0.000 0.263 233 R C -0.735 175.401 176.300 -0.273 0.000 1.388 233 R CA -0.486 55.409 56.100 -0.342 0.000 1.580 233 R CB -0.406 29.651 30.300 -0.405 0.000 1.255 233 R HN 0.283 nan 8.270 nan 0.000 0.640 234 Y N 2.380 122.606 120.300 -0.123 0.000 3.001 234 Y HA -0.241 4.310 4.550 0.000 0.000 0.374 234 Y C 0.901 176.788 175.900 -0.021 0.000 1.222 234 Y CA 1.178 59.240 58.100 -0.063 0.000 1.605 234 Y CB 0.017 38.444 38.460 -0.055 0.000 1.091 234 Y HN 0.381 nan 8.280 nan 0.000 0.570 235 M N 0.917 120.609 119.600 0.154 0.000 2.660 235 M HA 0.282 4.762 4.480 0.000 0.000 0.281 235 M C 0.390 176.735 176.300 0.074 0.000 1.131 235 M CA -0.402 54.961 55.300 0.105 0.000 0.858 235 M CB 1.865 34.544 32.600 0.132 0.000 1.732 235 M HN 0.510 nan 8.290 nan 0.000 0.516 236 A N 0.934 123.777 122.820 0.038 0.000 1.969 236 A HA 0.445 4.765 4.320 0.000 0.000 0.218 236 A C 0.787 178.368 177.584 -0.003 0.000 1.169 236 A CA 1.995 54.043 52.037 0.019 0.000 0.635 236 A CB -0.106 18.897 19.000 0.005 0.000 0.810 236 A HN 0.875 nan 8.150 nan 0.000 0.445 237 A N -2.166 120.641 122.820 -0.023 0.000 2.530 237 A HA 0.764 5.084 4.320 0.000 0.000 0.288 237 A C -0.085 177.399 177.584 -0.166 0.000 1.172 237 A CA -0.124 51.877 52.037 -0.059 0.000 0.733 237 A CB 0.454 19.439 19.000 -0.025 0.000 1.320 237 A HN 1.283 nan 8.150 nan 0.000 0.419 238 A N -0.274 122.380 122.820 -0.277 0.000 2.302 238 A HA 0.706 5.026 4.320 0.000 0.000 0.285 238 A C 0.339 177.561 177.584 -0.604 0.000 1.105 238 A CA 0.189 51.781 52.037 -0.742 0.000 0.816 238 A CB 0.353 18.863 19.000 -0.817 0.000 1.067 238 A HN 2.247 nan 8.150 nan 0.000 0.489 239 A N 1.084 123.321 122.820 -0.971 0.000 2.260 239 A HA 0.538 4.858 4.320 0.000 0.000 0.314 239 A C -0.002 177.297 177.584 -0.476 0.000 1.257 239 A CA -0.134 51.587 52.037 -0.527 0.000 0.871 239 A CB 0.403 19.151 19.000 -0.419 0.000 1.166 239 A HN 2.059 nan 8.150 nan 0.000 0.522 240 V N 2.915 122.736 119.914 -0.154 0.000 2.270 240 V HA 0.354 4.475 4.120 0.000 0.000 0.263 240 V C 0.696 176.712 176.094 -0.130 0.000 1.066 240 V CA -0.138 62.178 62.300 0.026 0.000 0.857 240 V CB -1.098 30.858 31.823 0.222 0.000 1.099 240 V HN 0.931 nan 8.190 nan 0.000 0.476 241 H N 2.089 121.212 119.070 0.088 0.000 2.270 241 H HA -0.069 4.487 4.556 0.000 0.000 0.299 241 H C 1.713 177.031 175.328 -0.017 0.000 1.077 241 H CA 2.450 58.503 56.048 0.008 0.000 1.294 241 H CB -0.197 29.596 29.762 0.051 0.000 1.371 241 H HN 0.581 nan 8.280 nan 0.000 0.491 242 D N 0.470 120.968 120.400 0.163 0.000 2.149 242 D HA -0.123 4.517 4.640 0.000 0.000 0.194 242 D C -0.567 175.769 176.300 0.059 0.000 1.001 242 D CA 1.373 55.426 54.000 0.088 0.000 0.849 242 D CB -1.635 39.209 40.800 0.074 0.000 0.939 242 D HN 0.381 nan 8.370 nan 0.000 0.449 243 P HA -0.065 nan 4.420 nan 0.000 0.219 243 P C 1.282 178.676 177.300 0.156 0.000 1.146 243 P CA 0.780 63.948 63.100 0.114 0.000 0.808 243 P CB -0.044 31.750 31.700 0.157 0.000 0.779 244 C N -0.802 118.514 119.300 0.027 0.000 2.411 244 C HA -0.054 4.407 4.460 0.000 0.000 0.279 244 C C 2.847 177.843 174.990 0.010 0.000 1.288 244 C CA 1.195 60.154 59.018 -0.099 0.000 1.764 244 C CB -1.834 25.729 27.740 -0.295 0.000 1.974 244 C HN 0.244 nan 8.230 nan 0.000 0.498 245 A N 0.155 122.986 122.820 0.019 0.000 1.929 245 A HA -0.026 4.294 4.320 0.000 0.000 0.216 245 A C 2.239 179.866 177.584 0.072 0.000 1.176 245 A CA 1.828 53.881 52.037 0.026 0.000 0.628 245 A CB -0.476 18.523 19.000 -0.002 0.000 0.816 245 A HN 0.381 nan 8.150 nan 0.000 0.444 246 V N -0.252 119.702 119.914 0.066 0.000 2.407 246 V HA -0.142 3.978 4.120 0.000 0.000 0.245 246 V C 3.019 179.157 176.094 0.073 0.000 1.041 246 V CA 1.550 63.885 62.300 0.059 0.000 1.040 246 V CB -1.205 30.642 31.823 0.040 0.000 0.671 246 V HN 0.572 nan 8.190 nan 0.000 0.455 247 A N -0.388 122.495 122.820 0.105 0.000 1.917 247 A HA -0.320 4.000 4.320 0.000 0.000 0.219 247 A C 2.182 179.821 177.584 0.093 0.000 1.182 247 A CA 2.338 54.440 52.037 0.108 0.000 0.633 247 A CB -0.904 18.234 19.000 0.230 0.000 0.819 247 A HN 0.669 nan 8.150 nan 0.000 0.448 248 Y N 0.443 120.746 120.300 0.005 0.000 2.274 248 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 248 Y C 2.218 178.109 175.900 -0.016 0.000 1.145 248 Y CA 1.823 59.917 58.100 -0.010 0.000 1.203 248 Y CB -0.148 38.298 38.460 -0.025 0.000 0.984 248 Y HN 0.076 nan 8.280 nan 0.000 0.533 249 V N 0.246 120.190 119.914 0.050 0.000 2.453 249 V HA -0.286 3.834 4.120 0.000 0.000 0.247 249 V C 2.292 178.329 176.094 -0.095 0.000 1.048 249 V CA 1.940 64.221 62.300 -0.031 0.000 1.049 249 V CB -0.513 31.326 31.823 0.027 0.000 0.672 249 V HN 0.426 nan 8.190 nan 0.000 0.457 250 I N -0.088 120.445 120.570 -0.062 0.000 2.133 250 I HA -0.110 4.060 4.170 0.000 0.000 0.238 250 I C 0.873 176.934 176.117 -0.093 0.000 1.074 250 I CA 1.559 62.822 61.300 -0.061 0.000 1.342 250 I CB 0.080 38.057 38.000 -0.038 0.000 1.053 250 I HN 0.328 nan 8.210 nan 0.000 0.404 251 D N -0.659 119.674 120.400 -0.113 0.000 2.386 251 D HA 0.207 4.847 4.640 0.000 0.000 0.247 251 D C -2.086 174.096 176.300 -0.197 0.000 1.336 251 D CA -2.019 51.904 54.000 -0.127 0.000 0.976 251 D CB 1.584 42.345 40.800 -0.064 0.000 1.257 251 D HN -0.200 nan 8.370 nan 0.000 0.570 252 P HA -0.128 nan 4.420 nan 0.000 0.220 252 P C 1.139 178.345 177.300 -0.156 0.000 1.144 252 P CA 0.968 63.767 63.100 -0.502 0.000 0.800 252 P CB 0.198 31.595 31.700 -0.507 0.000 0.772 253 S N -1.452 114.196 115.700 -0.086 0.000 2.603 253 S HA -0.062 4.408 4.470 0.000 0.000 0.229 253 S C 1.661 176.275 174.600 0.024 0.000 0.972 253 S CA 0.732 58.923 58.200 -0.014 0.000 0.935 253 S CB -1.549 61.644 63.200 -0.012 0.000 0.769 253 S HN 0.137 nan 8.310 nan 0.000 0.536 254 V N -0.567 119.365 119.914 0.030 0.000 2.913 254 V HA 0.256 4.376 4.120 0.000 0.000 0.260 254 V C 0.755 176.898 176.094 0.082 0.000 1.098 254 V CA 0.788 63.128 62.300 0.067 0.000 1.121 254 V CB -1.527 30.350 31.823 0.090 0.000 0.714 254 V HN 0.821 nan 8.190 nan 0.000 0.487 255 M N -0.235 119.427 119.600 0.104 0.000 2.578 255 M HA 0.661 5.141 4.480 0.000 0.000 0.276 255 M C -0.582 175.788 176.300 0.116 0.000 1.245 255 M CA -0.422 54.941 55.300 0.105 0.000 0.871 255 M CB 2.022 34.685 32.600 0.104 0.000 1.722 255 M HN 0.043 nan 8.290 nan 0.000 0.473 256 T N -0.170 114.438 114.554 0.090 0.000 2.909 256 T HA 0.785 5.135 4.350 0.000 0.000 0.286 256 T C 0.041 174.790 174.700 0.081 0.000 1.002 256 T CA -0.216 61.933 62.100 0.082 0.000 1.074 256 T CB 1.328 70.234 68.868 0.063 0.000 0.984 256 T HN 0.903 nan 8.240 nan 0.000 0.495 257 T N -0.467 114.131 114.554 0.074 0.000 2.906 257 T HA 0.633 4.983 4.350 0.000 0.000 0.295 257 T C -1.173 173.548 174.700 0.035 0.000 1.061 257 T CA -1.004 61.125 62.100 0.048 0.000 1.000 257 T CB 2.155 71.045 68.868 0.037 0.000 1.103 257 T HN 0.649 nan 8.240 nan 0.000 0.486 258 E N 0.875 121.087 120.200 0.020 0.000 2.222 258 E HA 0.357 4.707 4.350 0.000 0.000 0.267 258 E C -0.873 175.715 176.600 -0.021 0.000 0.884 258 E CA -0.830 55.581 56.400 0.019 0.000 0.764 258 E CB 2.881 32.619 29.700 0.063 0.000 1.169 258 E HN 0.608 nan 8.360 nan 0.000 0.413 259 R N 2.310 122.795 120.500 -0.025 0.000 2.204 259 R HA 0.328 4.668 4.340 0.000 0.000 0.341 259 R C -0.623 175.626 176.300 -0.085 0.000 1.035 259 R CA -0.308 55.759 56.100 -0.055 0.000 0.887 259 R CB 0.113 30.390 30.300 -0.038 0.000 1.114 259 R HN 0.324 nan 8.270 nan 0.000 0.473 260 V N 1.675 121.499 119.914 -0.151 0.000 3.147 260 V HA 0.686 4.806 4.120 0.000 0.000 0.306 260 V C -2.836 173.130 176.094 -0.214 0.000 1.209 260 V CA -2.982 59.185 62.300 -0.221 0.000 1.023 260 V CB 2.123 33.670 31.823 -0.460 0.000 1.059 260 V HN 0.576 nan 8.190 nan 0.000 0.435 261 P HA 0.495 nan 4.420 nan 0.000 0.276 261 P C -1.020 176.182 177.300 -0.164 0.000 1.230 261 P CA -0.030 62.986 63.100 -0.140 0.000 0.776 261 P CB 1.141 32.785 31.700 -0.094 0.000 0.888 262 V N 3.401 123.256 119.914 -0.099 0.000 2.686 262 V HA 0.498 4.618 4.120 0.000 0.000 0.306 262 V C -0.457 175.591 176.094 -0.078 0.000 1.065 262 V CA -0.338 61.912 62.300 -0.083 0.000 0.894 262 V CB 2.305 34.144 31.823 0.027 0.000 1.004 262 V HN 0.470 nan 8.190 nan 0.000 0.424 263 D N 2.450 122.753 120.400 -0.161 0.000 2.559 263 D HA 0.572 5.212 4.640 0.000 0.000 0.250 263 D C -1.308 174.843 176.300 -0.248 0.000 1.135 263 D CA -0.474 53.416 54.000 -0.183 0.000 0.955 263 D CB 2.258 43.007 40.800 -0.085 0.000 1.442 263 D HN 0.258 nan 8.370 nan 0.000 0.471 264 I N 1.587 122.039 120.570 -0.197 0.000 2.377 264 I HA 0.249 4.419 4.170 0.000 0.000 0.293 264 I C 0.248 176.384 176.117 0.032 0.000 0.987 264 I CA -0.731 60.494 61.300 -0.124 0.000 1.185 264 I CB 1.169 39.107 38.000 -0.104 0.000 1.341 264 I HN 0.372 nan 8.210 nan 0.000 0.455 265 E N 5.585 125.779 120.200 -0.010 0.000 2.223 265 E HA 0.266 4.616 4.350 0.000 0.000 0.282 265 E C -0.065 176.538 176.600 0.005 0.000 1.046 265 E CA 0.099 56.503 56.400 0.008 0.000 0.857 265 E CB 0.834 30.530 29.700 -0.005 0.000 1.055 265 E HN 0.565 nan 8.360 nan 0.000 0.409 266 L N 2.945 124.168 121.223 -0.000 0.000 2.556 266 L HA 0.107 4.448 4.340 0.000 0.000 0.226 266 L C 1.515 178.368 176.870 -0.028 0.000 1.089 266 L CA 0.977 55.801 54.840 -0.027 0.000 0.864 266 L CB 0.183 42.198 42.059 -0.074 0.000 1.067 266 L HN 0.676 nan 8.230 nan 0.000 0.477 267 T N -4.142 110.399 114.554 -0.021 0.000 2.975 267 T HA 0.192 4.542 4.350 0.000 0.000 0.257 267 T C 1.065 175.759 174.700 -0.010 0.000 1.003 267 T CA 0.160 62.249 62.100 -0.018 0.000 0.932 267 T CB 0.123 68.980 68.868 -0.018 0.000 1.087 267 T HN 0.098 nan 8.240 nan 0.000 0.512 268 G N 1.229 110.026 108.800 -0.006 0.000 2.484 268 G HA2 0.239 4.200 3.960 0.000 0.000 0.235 268 G HA3 0.239 4.200 3.960 0.000 0.000 0.235 268 G C 0.646 175.545 174.900 -0.001 0.000 1.282 268 G CA -0.408 44.691 45.100 -0.001 0.000 0.857 268 G HN 0.323 nan 8.290 nan 0.000 0.571 269 K N 1.220 121.621 120.400 0.001 0.000 2.137 269 K HA 0.105 4.425 4.320 0.000 0.000 0.202 269 K C 2.019 178.622 176.600 0.005 0.000 1.052 269 K CA 0.567 56.855 56.287 0.002 0.000 0.961 269 K CB -0.083 32.419 32.500 0.003 0.000 0.741 269 K HN 0.532 nan 8.250 nan 0.000 0.452 270 L N 0.098 121.325 121.223 0.007 0.000 2.408 270 L HA 0.037 4.377 4.340 0.000 0.000 0.215 270 L C 1.592 178.469 176.870 0.012 0.000 1.081 270 L CA 0.850 55.696 54.840 0.010 0.000 0.840 270 L CB 0.266 42.332 42.059 0.012 0.000 1.002 270 L HN 0.176 nan 8.230 nan 0.000 0.468 271 T N -2.060 112.500 114.554 0.009 0.000 3.214 271 T HA 0.219 4.569 4.350 0.000 0.000 0.264 271 T C 0.239 174.940 174.700 0.001 0.000 1.012 271 T CA -0.370 61.735 62.100 0.009 0.000 0.901 271 T CB -0.254 68.622 68.868 0.012 0.000 1.070 271 T HN -0.040 nan 8.240 nan 0.000 0.561 272 L N 2.340 123.562 121.223 -0.002 0.000 2.540 272 L HA 0.492 4.832 4.340 0.000 0.000 0.276 272 L C 1.282 178.143 176.870 -0.016 0.000 1.212 272 L CA 1.772 56.606 54.840 -0.010 0.000 0.893 272 L CB -0.373 41.679 42.059 -0.011 0.000 1.138 272 L HN 0.571 nan 8.230 nan 0.000 0.491 273 G N 3.544 112.329 108.800 -0.024 0.000 2.179 273 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 273 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 273 G C 0.386 175.258 174.900 -0.046 0.000 0.977 273 G CA 0.355 45.433 45.100 -0.037 0.000 0.641 273 G HN 0.807 nan 8.290 nan 0.000 0.533 274 M N 2.603 122.182 119.600 -0.035 0.000 2.233 274 M HA 0.467 4.947 4.480 0.000 0.000 0.350 274 M C 0.968 177.219 176.300 -0.083 0.000 1.176 274 M CA 0.556 55.836 55.300 -0.034 0.000 1.150 274 M CB 0.528 33.126 32.600 -0.004 0.000 1.530 274 M HN 0.379 nan 8.290 nan 0.000 0.459 275 T N 2.873 117.368 114.554 -0.098 0.000 2.782 275 T HA 0.410 4.761 4.350 0.000 0.000 0.298 275 T C -0.223 174.426 174.700 -0.085 0.000 0.944 275 T CA -0.948 61.044 62.100 -0.181 0.000 1.001 275 T CB -0.374 68.391 68.868 -0.173 0.000 0.932 275 T HN 0.446 nan 8.240 nan 0.000 0.524 276 V N 3.312 123.169 119.914 -0.095 0.000 2.427 276 V HA 0.578 4.698 4.120 0.000 0.000 0.268 276 V C 0.698 176.738 176.094 -0.091 0.000 1.046 276 V CA -0.705 61.569 62.300 -0.044 0.000 0.970 276 V CB -0.018 31.784 31.823 -0.034 0.000 1.001 276 V HN 1.128 nan 8.190 nan 0.000 0.476 277 A N 3.688 126.447 122.820 -0.103 0.000 2.324 277 A HA 0.627 4.947 4.320 0.000 0.000 0.330 277 A C -0.357 177.022 177.584 -0.341 0.000 1.165 277 A CA -0.540 51.306 52.037 -0.318 0.000 0.813 277 A CB 1.019 19.678 19.000 -0.568 0.000 1.197 277 A HN 0.721 nan 8.150 nan 0.000 0.484 278 D N 2.144 122.324 120.400 -0.366 0.000 2.485 278 D HA 0.385 5.025 4.640 0.000 0.000 0.221 278 D C -0.419 175.735 176.300 -0.244 0.000 1.112 278 D CA -0.271 53.604 54.000 -0.209 0.000 0.911 278 D CB -0.155 40.578 40.800 -0.112 0.000 1.019 278 D HN 0.313 nan 8.370 nan 0.000 0.516 279 F N 1.509 121.439 119.950 -0.033 0.000 2.797 279 F HA 0.216 4.744 4.527 0.000 0.000 0.302 279 F C 1.237 177.028 175.800 -0.014 0.000 1.130 279 F CA -0.187 57.786 58.000 -0.045 0.000 1.387 279 F CB -0.067 38.903 39.000 -0.050 0.000 1.107 279 F HN -0.018 nan 8.300 nan 0.000 0.577 280 R N 1.702 122.288 120.500 0.144 0.000 2.522 280 R HA 0.038 4.378 4.340 0.000 0.000 0.284 280 R C -0.220 176.123 176.300 0.071 0.000 1.032 280 R CA 0.006 56.163 56.100 0.095 0.000 1.049 280 R CB -0.137 30.201 30.300 0.064 0.000 0.956 280 R HN 0.163 nan 8.270 nan 0.000 0.422 281 N N 3.686 122.423 118.700 0.062 0.000 2.419 281 N HA 0.597 5.337 4.740 0.000 0.000 0.277 281 N C -2.475 173.056 175.510 0.034 0.000 1.006 281 N CA -1.341 51.737 53.050 0.047 0.000 0.923 281 N CB 1.286 39.800 38.487 0.045 0.000 1.140 281 N HN 0.408 nan 8.380 nan 0.000 0.488 282 P HA 0.029 nan 4.420 nan 0.000 0.533 282 P C -1.418 175.897 177.300 0.025 0.000 0.783 282 P CA -0.464 62.651 63.100 0.026 0.000 1.672 282 P CB 0.110 31.824 31.700 0.023 0.000 2.444 283 R N 1.642 122.158 120.500 0.026 0.000 2.522 283 R HA 0.204 4.544 4.340 0.000 0.000 0.284 283 R C -1.016 175.295 176.300 0.019 0.000 1.032 283 R CA -0.907 55.204 56.100 0.019 0.000 1.049 283 R CB -0.035 30.277 30.300 0.019 0.000 0.956 283 R HN 0.153 nan 8.270 nan 0.000 0.422 284 P HA -0.335 nan 4.420 nan 0.000 0.224 284 P C -0.716 176.622 177.300 0.063 0.000 1.130 284 P CA 1.542 64.662 63.100 0.035 0.000 0.976 284 P CB 0.029 31.742 31.700 0.022 0.000 0.781 285 E N -1.795 118.429 120.200 0.039 0.000 7.387 285 E HA -0.249 4.101 4.350 0.000 0.000 0.318 285 E C -1.121 175.554 176.600 0.124 0.000 0.824 285 E CA 0.244 56.658 56.400 0.023 0.000 1.347 285 E CB -1.662 28.078 29.700 0.066 0.000 0.927 285 E HN 0.580 nan 8.360 nan 0.000 0.269 286 H N 0.009 119.091 119.070 0.020 0.000 3.276 286 H HA -0.106 4.450 4.556 0.000 0.000 0.369 286 H C -0.931 174.421 175.328 0.040 0.000 1.231 286 H CA 0.966 57.032 56.048 0.031 0.000 1.221 286 H CB -1.305 28.473 29.762 0.028 0.000 1.558 286 H HN 0.687 nan 8.280 nan 0.000 0.427 287 C N 3.008 122.366 119.300 0.097 0.000 2.446 287 C HA 0.377 4.837 4.460 0.000 0.000 0.329 287 C C 1.561 176.593 174.990 0.069 0.000 1.166 287 C CA -0.175 58.887 59.018 0.073 0.000 1.341 287 C CB -0.114 27.627 27.740 0.002 0.000 1.970 287 C HN 0.952 nan 8.230 nan 0.000 0.452 288 H N 2.705 121.797 119.070 0.036 0.000 2.553 288 H HA 0.252 4.808 4.556 0.000 0.000 0.269 288 H C 0.505 175.841 175.328 0.013 0.000 1.011 288 H CA 0.964 57.034 56.048 0.037 0.000 1.150 288 H CB -0.077 29.724 29.762 0.064 0.000 1.339 288 H HN 0.654 nan 8.280 nan 0.000 0.604 289 T N -1.310 113.034 114.554 -0.350 0.000 2.907 289 T HA 0.477 4.827 4.350 0.000 0.000 0.292 289 T C -0.802 173.796 174.700 -0.171 0.000 1.043 289 T CA -1.081 60.832 62.100 -0.311 0.000 1.003 289 T CB 2.775 71.440 68.868 -0.338 0.000 1.084 289 T HN 0.602 nan 8.240 nan 0.000 0.483 290 Q N 0.158 119.871 119.800 -0.144 0.000 2.391 290 Q HA 0.665 5.005 4.340 0.000 0.000 0.279 290 Q C -1.413 174.531 176.000 -0.094 0.000 1.028 290 Q CA -1.273 54.465 55.803 -0.109 0.000 0.836 290 Q CB 2.196 30.885 28.738 -0.082 0.000 1.414 290 Q HN 0.809 nan 8.270 nan 0.000 0.397 291 V N -1.058 118.821 119.914 -0.058 0.000 2.732 291 V HA 0.976 5.097 4.120 0.000 0.000 0.310 291 V C -0.108 176.009 176.094 0.039 0.000 1.053 291 V CA -0.437 61.875 62.300 0.019 0.000 0.957 291 V CB 1.233 33.111 31.823 0.091 0.000 1.018 291 V HN 0.969 nan 8.190 nan 0.000 0.452 292 A N 2.800 125.654 122.820 0.057 0.000 2.331 292 A HA 0.736 5.056 4.320 0.000 0.000 0.283 292 A C 0.451 178.125 177.584 0.149 0.000 1.142 292 A CA -0.131 51.933 52.037 0.044 0.000 0.812 292 A CB 1.232 20.213 19.000 -0.032 0.000 1.074 292 A HN 1.171 nan 8.150 nan 0.000 0.497 293 V N 1.868 121.857 119.914 0.125 0.000 3.050 293 V HA 0.211 4.332 4.120 0.000 0.000 0.223 293 V C 0.558 176.712 176.094 0.100 0.000 1.162 293 V CA 0.895 63.287 62.300 0.154 0.000 1.247 293 V CB -0.590 31.308 31.823 0.124 0.000 1.125 293 V HN 0.708 nan 8.190 nan 0.000 0.508 294 K N 0.685 121.131 120.400 0.077 0.000 2.182 294 K HA 0.645 4.965 4.320 0.000 0.000 0.262 294 K C -1.160 175.475 176.600 0.058 0.000 0.957 294 K CA -0.258 56.068 56.287 0.065 0.000 0.842 294 K CB 1.776 34.314 32.500 0.063 0.000 1.099 294 K HN 0.182 nan 8.250 nan 0.000 0.438 295 L N 2.169 123.425 121.223 0.055 0.000 2.309 295 L HA 0.385 4.725 4.340 0.000 0.000 0.282 295 L C -0.725 176.209 176.870 0.106 0.000 1.036 295 L CA -0.211 54.655 54.840 0.044 0.000 0.806 295 L CB 1.447 43.492 42.059 -0.023 0.000 1.220 295 L HN 0.561 nan 8.230 nan 0.000 0.429 296 D N 3.589 124.056 120.400 0.112 0.000 2.453 296 D HA -0.032 4.608 4.640 0.000 0.000 0.223 296 D C 0.986 177.426 176.300 0.233 0.000 1.183 296 D CA 0.032 54.125 54.000 0.155 0.000 0.933 296 D CB 0.092 40.962 40.800 0.117 0.000 1.038 296 D HN 0.566 nan 8.370 nan 0.000 0.513 297 F N 3.309 123.338 119.950 0.132 0.000 2.120 297 F HA -0.241 4.286 4.527 0.000 0.000 0.300 297 F C 1.871 177.854 175.800 0.304 0.000 1.095 297 F CA 1.537 59.673 58.000 0.227 0.000 1.249 297 F CB 0.439 39.565 39.000 0.210 0.000 0.995 297 F HN 0.318 nan 8.300 nan 0.000 0.480 298 E N 0.364 120.824 120.200 0.433 0.000 2.072 298 E HA -0.217 4.133 4.350 0.000 0.000 0.191 298 E C 2.200 178.898 176.600 0.163 0.000 0.985 298 E CA 1.146 57.725 56.400 0.298 0.000 0.801 298 E CB -0.511 29.335 29.700 0.243 0.000 0.750 298 E HN 0.460 nan 8.360 nan 0.000 0.452 299 K N 0.011 120.493 120.400 0.138 0.000 2.097 299 K HA -0.145 4.175 4.320 0.000 0.000 0.205 299 K C 2.148 178.772 176.600 0.039 0.000 1.050 299 K CA 0.851 57.185 56.287 0.079 0.000 0.938 299 K CB -0.236 32.309 32.500 0.076 0.000 0.718 299 K HN 0.010 nan 8.250 nan 0.000 0.442 300 F N 0.305 120.195 119.950 -0.100 0.000 2.046 300 F HA -0.189 4.339 4.527 0.000 0.000 0.297 300 F C 1.543 177.174 175.800 -0.282 0.000 1.123 300 F CA 1.762 59.610 58.000 -0.253 0.000 1.199 300 F CB -0.731 38.018 39.000 -0.418 0.000 0.972 300 F HN 0.097 nan 8.300 nan 0.000 0.474 301 W N 0.624 121.639 121.300 -0.474 0.000 2.421 301 W HA 0.009 4.669 4.660 0.000 0.000 0.270 301 W C 2.592 178.909 176.519 -0.337 0.000 1.233 301 W CA 0.829 57.851 57.345 -0.538 0.000 1.226 301 W CB -0.909 28.305 29.460 -0.411 0.000 1.121 301 W HN 0.208 nan 8.180 nan 0.000 0.579 302 G N 0.568 109.361 108.800 -0.012 0.000 2.433 302 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 302 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 302 G C 1.418 176.275 174.900 -0.071 0.000 1.186 302 G CA 0.985 46.076 45.100 -0.014 0.000 0.779 302 G HN 0.173 nan 8.290 nan 0.000 0.543 303 L N 0.250 121.390 121.223 -0.138 0.000 2.042 303 L HA -0.137 4.203 4.340 0.000 0.000 0.210 303 L C 3.020 179.789 176.870 -0.170 0.000 1.076 303 L CA 0.643 55.393 54.840 -0.150 0.000 0.749 303 L CB -0.520 41.437 42.059 -0.169 0.000 0.893 303 L HN 0.114 nan 8.230 nan 0.000 0.432 304 V N -0.066 119.689 119.914 -0.264 0.000 2.270 304 V HA -0.283 3.837 4.120 0.000 0.000 0.245 304 V C 2.373 178.439 176.094 -0.047 0.000 1.043 304 V CA 1.695 63.887 62.300 -0.181 0.000 1.014 304 V CB -0.411 31.277 31.823 -0.224 0.000 0.645 304 V HN 0.316 nan 8.190 nan 0.000 0.447 305 L N 0.230 121.449 121.223 -0.007 0.000 2.042 305 L HA -0.236 4.104 4.340 0.000 0.000 0.210 305 L C 2.393 179.254 176.870 -0.015 0.000 1.076 305 L CA 2.202 57.044 54.840 0.003 0.000 0.749 305 L CB -0.696 41.367 42.059 0.006 0.000 0.893 305 L HN 0.444 nan 8.230 nan 0.000 0.432 306 D N -0.142 120.241 120.400 -0.029 0.000 2.149 306 D HA -0.209 4.431 4.640 0.000 0.000 0.198 306 D C 2.121 178.399 176.300 -0.037 0.000 0.990 306 D CA 1.346 55.327 54.000 -0.031 0.000 0.839 306 D CB 0.141 40.919 40.800 -0.037 0.000 0.948 306 D HN 0.286 nan 8.370 nan 0.000 0.460 307 A N 0.013 122.807 122.820 -0.043 0.000 1.898 307 A HA -0.036 4.284 4.320 0.000 0.000 0.216 307 A C 2.384 179.951 177.584 -0.029 0.000 1.181 307 A CA 0.788 52.798 52.037 -0.045 0.000 0.620 307 A CB -0.787 18.186 19.000 -0.044 0.000 0.819 307 A HN 0.368 nan 8.150 nan 0.000 0.442 308 L N -0.642 120.575 121.223 -0.010 0.000 2.083 308 L HA -0.222 4.118 4.340 0.000 0.000 0.209 308 L C 2.611 179.481 176.870 -0.001 0.000 1.083 308 L CA 1.683 56.528 54.840 0.009 0.000 0.752 308 L CB -0.495 41.578 42.059 0.022 0.000 0.899 308 L HN 0.520 nan 8.230 nan 0.000 0.433 309 E N -0.322 119.871 120.200 -0.011 0.000 2.072 309 E HA -0.194 4.156 4.350 0.000 0.000 0.191 309 E C 2.303 178.889 176.600 -0.023 0.000 0.985 309 E CA 0.878 57.270 56.400 -0.013 0.000 0.801 309 E CB 0.025 29.717 29.700 -0.015 0.000 0.750 309 E HN 0.434 nan 8.360 nan 0.000 0.452 310 R N 0.460 120.938 120.500 -0.037 0.000 2.092 310 R HA -0.070 4.270 4.340 0.000 0.000 0.231 310 R C 2.379 178.639 176.300 -0.066 0.000 1.119 310 R CA 0.970 57.038 56.100 -0.053 0.000 0.970 310 R CB -0.309 29.948 30.300 -0.070 0.000 0.864 310 R HN 0.202 nan 8.270 nan 0.000 0.440 311 I N 0.468 120.996 120.570 -0.069 0.000 2.361 311 I HA -0.187 3.983 4.170 0.000 0.000 0.251 311 I C 1.732 177.837 176.117 -0.020 0.000 1.133 311 I CA 1.135 62.396 61.300 -0.064 0.000 1.413 311 I CB -0.791 37.201 38.000 -0.014 0.000 1.073 311 I HN 0.418 nan 8.210 nan 0.000 0.424 312 G N 0.951 109.745 108.800 -0.011 0.000 2.583 312 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 312 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 312 G C -0.053 174.854 174.900 0.012 0.000 1.203 312 G CA 0.422 45.521 45.100 -0.001 0.000 0.987 312 G HN 0.366 nan 8.290 nan 0.000 0.554 313 D N 1.703 122.110 120.400 0.011 0.000 2.363 313 D HA 0.506 5.146 4.640 0.000 0.000 0.258 313 D C -1.206 175.102 176.300 0.013 0.000 1.259 313 D CA -0.526 53.482 54.000 0.014 0.000 0.921 313 D CB 0.822 41.628 40.800 0.011 0.000 1.201 313 D HN 0.494 nan 8.370 nan 0.000 0.524 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.111 63.100 0.018 0.000 0.800 314 P CB 0.000 31.721 31.700 0.034 0.000 0.726