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 1pss_1_L DATA FIRST_RESID 5 DATA SEQUENCE FERKYRVPGG TLVGGNLFDF WVGPFYVGFF GVATFFFAAL GIILIAWSAV DATA SEQUENCE LQGTWNPQLI SVYPPALEYG LGGAPLAKGG LWQIITICAT GAFVSWALRE DATA SEQUENCE VEICRKLGIG YHIPFAFAFA ILAYLTLVLF RPVMMGAWGY AFPYGIWTHL DATA SEQUENCE DWVSNTGYTY GNFHYNPAHM IAISFFFTNA LALALHGALV LSAANPEKGK DATA SEQUENCE EMRTPDHEDT FFRDLVGYSI GTLGIHRLGL LLSLSAVFFS ALCMIITGTI DATA SEQUENCE WFDQWVDWWQ WWVKLP 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.825 175.800 0.042 0.000 0.967 5 F CA 0.000 58.014 58.000 0.024 0.000 1.383 5 F CB 0.000 39.059 39.000 0.098 0.000 1.145 6 E N 0.127 120.679 120.200 0.587 0.000 4.931 6 E HA -0.445 3.904 4.350 -0.001 0.000 0.176 6 E C 1.955 178.639 176.600 0.140 0.000 1.336 6 E CA 2.075 58.717 56.400 0.402 0.000 2.234 6 E CB -1.032 28.709 29.700 0.069 0.000 1.887 6 E HN 0.582 nan 8.360 nan 0.000 0.354 7 R N 1.212 121.706 120.500 -0.009 0.000 2.113 7 R HA -0.245 4.094 4.340 -0.001 0.000 0.244 7 R C 2.393 178.645 176.300 -0.079 0.000 1.142 7 R CA 2.707 58.763 56.100 -0.074 0.000 0.953 7 R CB -0.350 29.910 30.300 -0.067 0.000 0.860 7 R HN 0.419 nan 8.270 nan 0.000 0.438 8 K N -1.054 119.262 120.400 -0.141 0.000 2.218 8 K HA -0.201 4.118 4.320 -0.001 0.000 0.205 8 K C 1.202 177.657 176.600 -0.242 0.000 1.046 8 K CA 1.686 57.822 56.287 -0.251 0.000 0.933 8 K CB -0.316 31.924 32.500 -0.433 0.000 0.728 8 K HN 0.347 nan 8.250 nan 0.000 0.454 9 Y N 1.183 121.483 120.300 -0.000 0.000 2.510 9 Y HA 0.163 4.712 4.550 -0.001 0.000 0.273 9 Y C 0.866 176.788 175.900 0.036 0.000 1.119 9 Y CA -0.179 57.932 58.100 0.019 0.000 1.286 9 Y CB 0.350 38.824 38.460 0.024 0.000 1.061 9 Y HN -0.084 nan 8.280 nan 0.000 0.542 10 R N 1.192 121.742 120.500 0.083 0.000 4.902 10 R HA 0.159 4.498 4.340 -0.001 0.000 0.201 10 R C -0.361 176.082 176.300 0.239 0.000 2.020 10 R CA -0.053 56.054 56.100 0.012 0.000 1.674 10 R CB -1.061 29.039 30.300 -0.334 0.000 1.349 10 R HN 0.043 nan 8.270 nan 0.000 0.813 11 V N 2.152 122.225 119.914 0.264 0.000 2.785 11 V HA 0.163 4.283 4.120 -0.001 0.000 0.300 11 V C -1.812 174.431 176.094 0.248 0.000 1.062 11 V CA -2.000 60.421 62.300 0.203 0.000 1.029 11 V CB 1.503 33.411 31.823 0.141 0.000 1.024 11 V HN 0.206 nan 8.190 nan 0.000 0.477 12 P HA 0.044 nan 4.420 nan 0.000 0.250 12 P C 0.421 177.806 177.300 0.142 0.000 1.198 12 P CA 0.443 63.647 63.100 0.173 0.000 1.118 12 P CB -0.256 31.519 31.700 0.126 0.000 1.208 13 G N 3.003 111.896 108.800 0.154 0.000 2.690 13 G HA2 0.275 4.235 3.960 -0.001 0.000 0.239 13 G HA3 0.275 4.235 3.960 -0.001 0.000 0.239 13 G C 0.503 175.450 174.900 0.078 0.000 1.233 13 G CA -0.315 44.840 45.100 0.091 0.000 0.847 13 G HN 0.476 nan 8.290 nan 0.000 0.588 14 G N 0.142 108.966 108.800 0.042 0.000 2.639 14 G HA2 0.446 4.405 3.960 -0.001 0.000 0.312 14 G HA3 0.446 4.405 3.960 -0.001 0.000 0.312 14 G C 0.104 175.040 174.900 0.060 0.000 0.911 14 G CA -0.206 44.921 45.100 0.046 0.000 1.410 14 G HN 0.567 nan 8.290 nan 0.000 0.469 15 T N 3.321 117.936 114.554 0.102 0.000 2.767 15 T HA 0.222 4.571 4.350 -0.001 0.000 0.288 15 T C 1.661 176.441 174.700 0.133 0.000 0.963 15 T CA -0.407 61.786 62.100 0.155 0.000 1.019 15 T CB 1.786 70.770 68.868 0.192 0.000 0.923 15 T HN 0.225 nan 8.240 nan 0.000 0.468 16 L N 3.321 124.649 121.223 0.174 0.000 1.973 16 L HA 0.052 4.391 4.340 -0.001 0.000 0.208 16 L C 0.619 177.562 176.870 0.122 0.000 1.073 16 L CA 1.130 56.070 54.840 0.167 0.000 0.746 16 L CB -0.018 42.194 42.059 0.254 0.000 0.891 16 L HN 0.386 nan 8.230 nan 0.000 0.433 17 V N -1.091 118.901 119.914 0.130 0.000 2.680 17 V HA 0.659 4.778 4.120 -0.001 0.000 0.309 17 V C 0.605 176.569 176.094 -0.218 0.000 1.052 17 V CA -0.024 62.170 62.300 -0.178 0.000 0.908 17 V CB 1.226 32.761 31.823 -0.480 0.000 1.001 17 V HN 0.479 nan 8.190 nan 0.000 0.431 18 G N 2.558 111.216 108.800 -0.237 0.000 2.184 18 G HA2 0.083 4.043 3.960 -0.001 0.000 0.206 18 G HA3 0.083 4.043 3.960 -0.001 0.000 0.206 18 G C 0.906 175.940 174.900 0.223 0.000 0.995 18 G CA 0.220 45.356 45.100 0.060 0.000 0.651 18 G HN 2.033 nan 8.290 nan 0.000 0.511 19 G N 0.534 109.391 108.800 0.094 0.000 2.661 19 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.327 19 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.327 19 G C 0.873 175.843 174.900 0.116 0.000 1.320 19 G CA 1.294 46.445 45.100 0.085 0.000 0.997 19 G HN 1.167 nan 8.290 nan 0.000 0.543 20 N N -0.362 118.382 118.700 0.074 0.000 2.457 20 N HA 0.206 4.945 4.740 -0.001 0.000 0.180 20 N C 2.407 177.937 175.510 0.033 0.000 1.050 20 N CA 0.616 53.704 53.050 0.063 0.000 0.906 20 N CB -0.073 38.430 38.487 0.026 0.000 0.968 20 N HN 0.440 nan 8.380 nan 0.000 0.445 21 L N -0.693 120.537 121.223 0.011 0.000 2.131 21 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 21 L C 0.192 176.845 176.870 -0.362 0.000 1.092 21 L CA 1.231 55.945 54.840 -0.210 0.000 0.759 21 L CB 0.053 41.971 42.059 -0.235 0.000 0.903 21 L HN 0.205 nan 8.230 nan 0.000 0.435 22 F N -2.139 117.870 119.950 0.099 0.000 2.735 22 F HA 0.186 4.712 4.527 -0.001 0.000 0.304 22 F C 0.491 176.385 175.800 0.158 0.000 1.119 22 F CA -0.690 57.435 58.000 0.208 0.000 1.280 22 F CB 0.154 39.224 39.000 0.116 0.000 0.994 22 F HN -0.145 nan 8.300 nan 0.000 0.520 23 D N 2.420 122.993 120.400 0.287 0.000 2.558 23 D HA 0.144 4.783 4.640 -0.001 0.000 0.221 23 D C -0.862 175.551 176.300 0.188 0.000 1.143 23 D CA 0.281 54.392 54.000 0.186 0.000 1.010 23 D CB -0.226 40.696 40.800 0.204 0.000 1.068 23 D HN 0.141 nan 8.370 nan 0.000 0.511 24 F N -0.483 119.244 119.950 -0.371 0.000 2.678 24 F HA 0.508 5.034 4.527 -0.001 0.000 0.308 24 F C -1.689 173.951 175.800 -0.266 0.000 1.118 24 F CA -1.760 56.122 58.000 -0.196 0.000 0.959 24 F CB 0.615 39.596 39.000 -0.032 0.000 1.305 24 F HN -0.116 nan 8.300 nan 0.000 0.443 25 W N 3.877 125.199 121.300 0.037 0.000 2.335 25 W HA 0.570 5.230 4.660 -0.001 0.000 0.307 25 W C -0.598 175.918 176.519 -0.004 0.000 1.117 25 W CA -1.100 56.231 57.345 -0.024 0.000 1.228 25 W CB 1.948 31.467 29.460 0.098 0.000 1.240 25 W HN 0.608 nan 8.180 nan 0.000 0.468 26 V N 2.576 122.554 119.914 0.106 0.000 2.368 26 V HA 0.781 4.900 4.120 -0.001 0.000 0.266 26 V C 0.736 176.974 176.094 0.240 0.000 1.045 26 V CA 0.331 62.725 62.300 0.157 0.000 0.899 26 V CB 0.344 32.205 31.823 0.063 0.000 1.006 26 V HN 0.922 nan 8.190 nan 0.000 0.470 27 G N 6.365 115.286 108.800 0.201 0.000 2.561 27 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.289 27 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.289 27 G C -0.623 174.349 174.900 0.120 0.000 1.169 27 G CA 0.345 45.532 45.100 0.145 0.000 0.980 27 G HN 0.745 nan 8.290 nan 0.000 0.550 28 P HA 0.096 nan 4.420 nan 0.000 0.217 28 P C 0.834 178.205 177.300 0.120 0.000 1.151 28 P CA 0.948 64.012 63.100 -0.060 0.000 0.828 28 P CB -0.068 31.455 31.700 -0.295 0.000 0.788 29 F N -0.248 119.821 119.950 0.198 0.000 2.543 29 F HA -0.001 4.525 4.527 -0.001 0.000 0.375 29 F C 1.999 177.829 175.800 0.050 0.000 1.075 29 F CA -0.193 57.883 58.000 0.127 0.000 1.225 29 F CB -0.219 38.804 39.000 0.038 0.000 1.099 29 F HN -0.107 nan 8.300 nan 0.000 0.561 30 Y N 3.686 124.017 120.300 0.051 0.000 2.509 30 Y HA 0.011 4.560 4.550 -0.001 0.000 0.293 30 Y C 1.503 177.130 175.900 -0.455 0.000 1.133 30 Y CA 0.725 58.562 58.100 -0.440 0.000 1.283 30 Y CB -0.114 38.113 38.460 -0.389 0.000 1.001 30 Y HN 0.476 nan 8.280 nan 0.000 0.555 31 V N -0.491 119.086 119.914 -0.562 0.000 0.685 31 V HA -0.337 3.782 4.120 -0.001 0.000 0.092 31 V C 0.954 176.646 176.094 -0.671 0.000 0.864 31 V CA 1.739 63.661 62.300 -0.630 0.000 3.115 31 V CB -2.097 29.160 31.823 -0.944 0.000 0.240 31 V HN 1.206 nan 8.190 nan 0.000 0.180 32 G N -1.566 106.771 108.800 -0.772 0.000 2.755 32 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.686 32 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.686 32 G C -0.373 174.428 174.900 -0.165 0.000 1.427 32 G CA 0.493 45.397 45.100 -0.327 0.000 0.873 32 G HN 2.076 nan 8.290 nan 0.000 0.580 33 F N 0.861 120.574 119.950 -0.395 0.000 2.120 33 F HA 0.034 4.561 4.527 -0.001 0.000 0.300 33 F C 2.322 177.717 175.800 -0.676 0.000 1.095 33 F CA 2.596 60.068 58.000 -0.881 0.000 1.249 33 F CB -0.239 38.146 39.000 -1.025 0.000 0.995 33 F HN 0.346 nan 8.300 nan 0.000 0.480 34 F N 0.502 120.375 119.950 -0.129 0.000 2.604 34 F HA 0.103 4.629 4.527 -0.001 0.000 0.298 34 F C 2.506 178.225 175.800 -0.134 0.000 1.131 34 F CA 0.850 58.759 58.000 -0.152 0.000 1.457 34 F CB -1.261 37.761 39.000 0.036 0.000 1.095 34 F HN 0.063 nan 8.300 nan 0.000 0.574 35 G N 0.429 109.199 108.800 -0.050 0.000 2.394 35 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.214 35 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.214 35 G C 1.837 176.697 174.900 -0.067 0.000 1.176 35 G CA 1.177 46.237 45.100 -0.067 0.000 0.786 35 G HN 0.310 nan 8.290 nan 0.000 0.533 36 V N -0.255 119.540 119.914 -0.198 0.000 2.295 36 V HA 0.004 4.124 4.120 -0.001 0.000 0.246 36 V C 3.027 179.045 176.094 -0.127 0.000 1.049 36 V CA 1.973 64.178 62.300 -0.158 0.000 1.024 36 V CB -1.380 30.314 31.823 -0.215 0.000 0.648 36 V HN 0.407 nan 8.190 nan 0.000 0.447 37 A N 0.781 123.392 122.820 -0.347 0.000 1.903 37 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 37 A C 2.377 180.076 177.584 0.193 0.000 1.191 37 A CA 3.143 55.066 52.037 -0.191 0.000 0.638 37 A CB -1.595 17.250 19.000 -0.257 0.000 0.823 37 A HN 0.606 nan 8.150 nan 0.000 0.451 38 T N -1.290 113.411 114.554 0.246 0.000 2.788 38 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 38 T C 1.585 176.445 174.700 0.266 0.000 1.044 38 T CA 1.533 63.832 62.100 0.330 0.000 1.139 38 T CB -0.363 68.744 68.868 0.398 0.000 0.867 38 T HN 0.466 nan 8.240 nan 0.000 0.454 39 F N 0.780 120.770 119.950 0.066 0.000 2.113 39 F HA 0.005 4.531 4.527 -0.001 0.000 0.297 39 F C 1.882 177.692 175.800 0.016 0.000 1.103 39 F CA 0.905 58.917 58.000 0.020 0.000 1.248 39 F CB -0.398 38.594 39.000 -0.014 0.000 0.999 39 F HN 0.124 nan 8.300 nan 0.000 0.475 40 F N -0.327 119.624 119.950 0.003 0.000 2.161 40 F HA -0.228 4.298 4.527 -0.001 0.000 0.300 40 F C 1.774 177.364 175.800 -0.349 0.000 1.089 40 F CA 1.649 59.517 58.000 -0.219 0.000 1.282 40 F CB -0.653 38.107 39.000 -0.400 0.000 1.010 40 F HN -0.050 nan 8.300 nan 0.000 0.485 41 F N -0.173 119.770 119.950 -0.012 0.000 2.367 41 F HA 0.094 4.620 4.527 -0.001 0.000 0.298 41 F C 2.429 178.066 175.800 -0.272 0.000 1.094 41 F CA 0.790 58.689 58.000 -0.169 0.000 1.409 41 F CB -1.332 37.609 39.000 -0.098 0.000 1.064 41 F HN 0.025 nan 8.300 nan 0.000 0.528 42 A N 0.183 122.946 122.820 -0.096 0.000 1.855 42 A HA -0.042 4.277 4.320 -0.001 0.000 0.215 42 A C 2.464 179.864 177.584 -0.306 0.000 1.191 42 A CA 1.783 53.688 52.037 -0.220 0.000 0.613 42 A CB -1.313 17.533 19.000 -0.256 0.000 0.829 42 A HN 0.269 nan 8.150 nan 0.000 0.442 43 A N -0.624 121.941 122.820 -0.424 0.000 1.865 43 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 43 A C 2.101 179.500 177.584 -0.309 0.000 1.191 43 A CA 1.805 53.604 52.037 -0.397 0.000 0.623 43 A CB -0.769 17.967 19.000 -0.440 0.000 0.826 43 A HN 0.493 nan 8.150 nan 0.000 0.444 44 L N -0.180 120.812 121.223 -0.386 0.000 2.129 44 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 44 L C 2.449 179.191 176.870 -0.212 0.000 1.087 44 L CA 2.060 56.702 54.840 -0.330 0.000 0.757 44 L CB -0.640 41.154 42.059 -0.442 0.000 0.896 44 L HN 0.406 nan 8.230 nan 0.000 0.434 45 G N -1.733 106.940 108.800 -0.211 0.000 2.539 45 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.215 45 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.215 45 G C 1.577 176.371 174.900 -0.176 0.000 1.141 45 G CA 0.414 45.392 45.100 -0.203 0.000 0.806 45 G HN 0.385 nan 8.290 nan 0.000 0.533 46 I N 0.292 120.761 120.570 -0.169 0.000 2.277 46 I HA -0.003 4.167 4.170 -0.001 0.000 0.243 46 I C 2.552 178.625 176.117 -0.072 0.000 1.094 46 I CA 0.501 61.724 61.300 -0.129 0.000 1.393 46 I CB -0.124 37.791 38.000 -0.142 0.000 1.078 46 I HN 0.085 nan 8.210 nan 0.000 0.417 47 I N 0.343 120.878 120.570 -0.060 0.000 2.127 47 I HA -0.338 3.831 4.170 -0.001 0.000 0.241 47 I C 2.520 178.686 176.117 0.081 0.000 1.075 47 I CA 1.472 62.782 61.300 0.016 0.000 1.334 47 I CB -0.216 37.780 38.000 -0.007 0.000 1.040 47 I HN 0.194 nan 8.210 nan 0.000 0.405 48 L N 0.470 121.714 121.223 0.035 0.000 2.043 48 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 48 L C 2.249 179.098 176.870 -0.034 0.000 1.075 48 L CA 1.877 56.727 54.840 0.016 0.000 0.752 48 L CB -0.464 41.527 42.059 -0.113 0.000 0.891 48 L HN 0.171 nan 8.230 nan 0.000 0.432 49 I N -1.421 119.106 120.570 -0.071 0.000 2.202 49 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 49 I C 2.485 178.545 176.117 -0.096 0.000 1.091 49 I CA 1.115 62.360 61.300 -0.092 0.000 1.368 49 I CB -0.420 37.511 38.000 -0.115 0.000 1.058 49 I HN 0.265 nan 8.210 nan 0.000 0.410 50 A N 0.368 123.139 122.820 -0.082 0.000 1.978 50 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 50 A C 2.140 179.683 177.584 -0.068 0.000 1.170 50 A CA 1.474 53.402 52.037 -0.180 0.000 0.636 50 A CB -0.989 18.015 19.000 0.008 0.000 0.810 50 A HN 0.706 nan 8.150 nan 0.000 0.448 51 W N 1.085 122.315 121.300 -0.117 0.000 2.378 51 W HA -0.070 4.590 4.660 0.000 0.000 0.313 51 W C 2.174 178.635 176.519 -0.097 0.000 1.197 51 W CA 1.556 58.862 57.345 -0.065 0.000 1.304 51 W CB -1.017 28.418 29.460 -0.043 0.000 1.148 51 W HN 0.313 nan 8.180 nan 0.000 0.494 52 S N 0.539 116.276 115.700 0.061 0.000 2.469 52 S HA -0.050 4.420 4.470 -0.001 0.000 0.238 52 S C 1.933 176.497 174.600 -0.059 0.000 0.998 52 S CA 1.035 59.224 58.200 -0.020 0.000 0.957 52 S CB -0.467 62.690 63.200 -0.072 0.000 0.764 52 S HN 0.334 nan 8.310 nan 0.000 0.514 53 A N 0.644 123.351 122.820 -0.189 0.000 1.840 53 A HA 0.010 4.329 4.320 -0.001 0.000 0.214 53 A C 2.230 179.614 177.584 -0.333 0.000 1.198 53 A CA 1.270 53.073 52.037 -0.390 0.000 0.608 53 A CB -1.169 17.328 19.000 -0.839 0.000 0.839 53 A HN 0.333 nan 8.150 nan 0.000 0.443 54 V N -0.249 119.504 119.914 -0.268 0.000 2.469 54 V HA -0.212 3.907 4.120 -0.001 0.000 0.251 54 V C 2.389 178.562 176.094 0.132 0.000 1.064 54 V CA 2.150 64.524 62.300 0.124 0.000 1.066 54 V CB -0.333 31.702 31.823 0.353 0.000 0.667 54 V HN 0.566 nan 8.190 nan 0.000 0.461 55 L N -0.107 121.189 121.223 0.121 0.000 2.313 55 L HA -0.118 4.222 4.340 -0.001 0.000 0.214 55 L C 2.415 179.330 176.870 0.074 0.000 1.119 55 L CA 1.716 56.635 54.840 0.132 0.000 0.809 55 L CB -0.106 42.077 42.059 0.206 0.000 0.933 55 L HN 0.636 nan 8.230 nan 0.000 0.449 56 Q N -1.622 118.200 119.800 0.037 0.000 2.319 56 Q HA 0.240 4.580 4.340 -0.001 0.000 0.202 56 Q C 1.062 177.087 176.000 0.041 0.000 0.896 56 Q CA 0.559 56.381 55.803 0.032 0.000 0.942 56 Q CB 0.657 29.409 28.738 0.024 0.000 1.083 56 Q HN 0.198 nan 8.270 nan 0.000 0.510 57 G N 0.069 108.904 108.800 0.058 0.000 2.130 57 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 57 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 57 G C -0.088 174.884 174.900 0.121 0.000 0.999 57 G CA 0.300 45.461 45.100 0.102 0.000 0.686 57 G HN 0.501 nan 8.290 nan 0.000 0.515 58 T N -1.850 112.740 114.554 0.061 0.000 2.894 58 T HA 0.564 4.913 4.350 -0.001 0.000 0.309 58 T C -1.250 173.412 174.700 -0.064 0.000 1.208 58 T CA -0.398 61.762 62.100 0.100 0.000 1.016 58 T CB 1.009 69.915 68.868 0.064 0.000 1.192 58 T HN 0.442 nan 8.240 nan 0.000 0.491 59 W N 3.487 124.814 121.300 0.046 0.000 1.894 59 W HA 0.461 5.120 4.660 -0.001 0.000 0.342 59 W C 0.454 176.999 176.519 0.045 0.000 0.861 59 W CA -0.666 56.704 57.345 0.043 0.000 2.584 59 W CB 0.488 29.968 29.460 0.033 0.000 1.373 59 W HN 0.494 nan 8.180 nan 0.000 0.599 60 N N 0.945 119.729 118.700 0.140 0.000 2.284 60 N HA 0.263 5.002 4.740 -0.001 0.000 0.300 60 N C -2.269 173.296 175.510 0.091 0.000 1.047 60 N CA -1.742 51.382 53.050 0.122 0.000 0.821 60 N CB 3.064 41.616 38.487 0.110 0.000 1.337 60 N HN -0.233 nan 8.380 nan 0.000 0.482 61 P HA 0.018 nan 4.420 nan 0.000 0.224 61 P C 0.835 178.237 177.300 0.170 0.000 1.157 61 P CA 0.866 64.031 63.100 0.108 0.000 0.799 61 P CB 0.463 32.227 31.700 0.106 0.000 0.809 62 Q N -1.047 118.867 119.800 0.190 0.000 2.297 62 Q HA -0.003 4.336 4.340 -0.001 0.000 0.204 62 Q C 1.626 177.738 176.000 0.186 0.000 0.962 62 Q CA 1.005 56.962 55.803 0.257 0.000 0.879 62 Q CB -0.763 28.017 28.738 0.070 0.000 0.947 62 Q HN 0.292 nan 8.270 nan 0.000 0.462 63 L N -0.316 120.982 121.223 0.125 0.000 2.286 63 L HA 0.193 4.532 4.340 -0.001 0.000 0.203 63 L C 1.028 177.961 176.870 0.105 0.000 1.068 63 L CA 0.168 55.071 54.840 0.105 0.000 0.811 63 L CB -0.243 41.860 42.059 0.074 0.000 0.989 63 L HN 0.197 nan 8.230 nan 0.000 0.467 64 I N 0.612 121.222 120.570 0.067 0.000 2.710 64 I HA 0.083 4.253 4.170 -0.001 0.000 0.286 64 I C -0.617 175.541 176.117 0.068 0.000 1.181 64 I CA 0.900 62.220 61.300 0.033 0.000 1.430 64 I CB 0.285 38.252 38.000 -0.056 0.000 1.367 64 I HN 0.165 nan 8.210 nan 0.000 0.577 65 S N 5.812 121.566 115.700 0.090 0.000 2.562 65 S HA 0.398 4.868 4.470 -0.001 0.000 0.274 65 S C -0.854 173.785 174.600 0.066 0.000 1.160 65 S CA -0.606 57.624 58.200 0.050 0.000 0.933 65 S CB 2.020 65.255 63.200 0.058 0.000 1.100 65 S HN 0.407 nan 8.310 nan 0.000 0.468 66 V N 3.815 123.722 119.914 -0.011 0.000 2.394 66 V HA 0.518 4.637 4.120 -0.001 0.000 0.282 66 V C -1.231 174.819 176.094 -0.075 0.000 1.031 66 V CA -0.433 61.903 62.300 0.061 0.000 0.881 66 V CB 0.401 32.298 31.823 0.123 0.000 0.982 66 V HN 0.823 nan 8.190 nan 0.000 0.451 67 Y N 5.543 125.790 120.300 -0.089 0.000 2.446 67 Y HA 0.546 5.095 4.550 -0.001 0.000 0.338 67 Y C -1.967 173.622 175.900 -0.517 0.000 1.055 67 Y CA -2.813 55.123 58.100 -0.274 0.000 1.101 67 Y CB 1.711 40.059 38.460 -0.186 0.000 1.221 67 Y HN 0.426 nan 8.280 nan 0.000 0.460 68 P HA 0.053 nan 4.420 nan 0.000 0.270 68 P C -2.642 174.388 177.300 -0.450 0.000 1.223 68 P CA -1.192 61.250 63.100 -1.096 0.000 0.785 68 P CB 0.024 30.894 31.700 -1.382 0.000 0.923 69 P HA -0.085 nan 4.420 nan 0.000 0.261 69 P C -0.016 177.289 177.300 0.008 0.000 1.158 69 P CA 1.006 64.010 63.100 -0.161 0.000 0.758 69 P CB -0.081 31.577 31.700 -0.070 0.000 0.763 70 A N 3.914 126.855 122.820 0.202 0.000 2.425 70 A HA 0.072 4.391 4.320 -0.001 0.000 0.242 70 A C 1.507 179.116 177.584 0.042 0.000 1.077 70 A CA -0.319 51.767 52.037 0.082 0.000 0.781 70 A CB -0.398 18.646 19.000 0.075 0.000 1.020 70 A HN 0.675 nan 8.150 nan 0.000 0.494 71 L N 0.441 121.602 121.223 -0.103 0.000 2.671 71 L HA -0.225 4.115 4.340 -0.001 0.000 0.236 71 L C 1.612 178.430 176.870 -0.086 0.000 1.178 71 L CA 1.301 56.044 54.840 -0.161 0.000 0.829 71 L CB -0.608 41.315 42.059 -0.227 0.000 0.956 71 L HN 0.815 nan 8.230 nan 0.000 0.455 72 E N -1.631 118.516 120.200 -0.089 0.000 2.216 72 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 72 E C 1.567 178.099 176.600 -0.113 0.000 0.973 72 E CA 0.398 56.718 56.400 -0.133 0.000 0.851 72 E CB -0.108 29.453 29.700 -0.231 0.000 0.804 72 E HN 0.313 nan 8.360 nan 0.000 0.477 73 Y N 1.106 121.394 120.300 -0.021 0.000 2.736 73 Y HA -0.072 4.477 4.550 -0.001 0.000 0.298 73 Y C 1.770 177.685 175.900 0.024 0.000 1.156 73 Y CA 0.988 59.098 58.100 0.016 0.000 1.384 73 Y CB -0.759 37.729 38.460 0.047 0.000 0.976 73 Y HN 0.134 nan 8.280 nan 0.000 0.556 74 G N 0.612 109.471 108.800 0.100 0.000 2.629 74 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.313 74 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.313 74 G C 0.109 174.955 174.900 -0.090 0.000 1.217 74 G CA 0.545 45.651 45.100 0.010 0.000 0.994 74 G HN 0.250 nan 8.290 nan 0.000 0.549 75 L N 1.946 123.130 121.223 -0.064 0.000 2.892 75 L HA 0.654 4.993 4.340 -0.001 0.000 0.251 75 L C 0.669 177.748 176.870 0.349 0.000 1.339 75 L CA 0.222 54.976 54.840 -0.142 0.000 0.900 75 L CB 0.181 42.081 42.059 -0.266 0.000 1.246 75 L HN 1.558 nan 8.230 nan 0.000 0.524 76 G N -1.347 107.739 108.800 0.478 0.000 2.329 76 G HA2 0.436 4.396 3.960 -0.001 0.000 0.308 76 G HA3 0.436 4.396 3.960 -0.001 0.000 0.308 76 G C -0.369 174.671 174.900 0.233 0.000 1.587 76 G CA 0.083 45.405 45.100 0.369 0.000 0.978 76 G HN 0.572 nan 8.290 nan 0.000 0.685 77 G N 0.035 108.899 108.800 0.107 0.000 2.460 77 G HA2 0.543 4.502 3.960 -0.001 0.000 0.208 77 G HA3 0.543 4.502 3.960 -0.001 0.000 0.208 77 G C 0.896 175.702 174.900 -0.157 0.000 1.185 77 G CA 1.970 47.095 45.100 0.042 0.000 1.262 77 G HN 3.121 nan 8.290 nan 0.000 0.522 78 A N 0.064 122.611 122.820 -0.454 0.000 2.277 78 A HA 0.324 4.644 4.320 -0.001 0.000 0.627 78 A C -1.401 176.002 177.584 -0.301 0.000 0.242 78 A CA 1.305 52.905 52.037 -0.727 0.000 0.209 78 A CB -1.237 17.375 19.000 -0.646 0.000 3.637 78 A HN 1.593 nan 8.150 nan 0.000 0.501 79 P HA 0.345 nan 4.420 nan 0.000 0.274 79 P C 1.351 178.567 177.300 -0.139 0.000 1.231 79 P CA -0.398 62.642 63.100 -0.101 0.000 0.790 79 P CB 0.511 32.199 31.700 -0.019 0.000 0.951 80 L N 1.853 122.993 121.223 -0.138 0.000 2.013 80 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 80 L C 2.512 179.277 176.870 -0.175 0.000 1.073 80 L CA 2.439 57.152 54.840 -0.212 0.000 0.753 80 L CB -1.523 40.350 42.059 -0.310 0.000 0.890 80 L HN 0.403 nan 8.230 nan 0.000 0.432 81 A N -1.189 121.571 122.820 -0.100 0.000 2.015 81 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 81 A C 1.672 179.221 177.584 -0.058 0.000 1.163 81 A CA 1.134 53.137 52.037 -0.057 0.000 0.646 81 A CB -0.073 18.925 19.000 -0.004 0.000 0.806 81 A HN 0.142 nan 8.150 nan 0.000 0.448 82 K N -0.710 119.646 120.400 -0.074 0.000 2.901 82 K HA 0.383 4.702 4.320 -0.001 0.000 0.199 82 K C 0.611 177.100 176.600 -0.184 0.000 1.140 82 K CA 0.400 56.645 56.287 -0.071 0.000 1.030 82 K CB 0.085 32.596 32.500 0.019 0.000 1.437 82 K HN 0.545 nan 8.250 nan 0.000 0.552 83 G N 0.024 108.723 108.800 -0.168 0.000 2.397 83 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.211 83 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.211 83 G C 1.101 175.901 174.900 -0.167 0.000 1.077 83 G CA 0.116 45.090 45.100 -0.210 0.000 0.649 83 G HN 0.482 nan 8.290 nan 0.000 0.511 84 G N 0.645 109.316 108.800 -0.214 0.000 2.505 84 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.220 84 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.220 84 G C 1.709 176.498 174.900 -0.184 0.000 1.145 84 G CA 1.764 46.743 45.100 -0.200 0.000 0.761 84 G HN 0.763 nan 8.290 nan 0.000 0.571 85 L N -0.797 120.309 121.223 -0.195 0.000 2.217 85 L HA 0.154 4.494 4.340 -0.001 0.000 0.211 85 L C 2.222 179.020 176.870 -0.120 0.000 1.107 85 L CA 0.662 55.362 54.840 -0.234 0.000 0.783 85 L CB -0.850 41.027 42.059 -0.303 0.000 0.919 85 L HN 0.553 nan 8.230 nan 0.000 0.442 86 W N 0.482 121.625 121.300 -0.260 0.000 2.352 86 W HA -0.248 4.412 4.660 -0.001 0.000 0.322 86 W C 2.540 178.894 176.519 -0.275 0.000 1.208 86 W CA 1.854 59.035 57.345 -0.273 0.000 1.286 86 W CB -0.333 28.895 29.460 -0.387 0.000 1.167 86 W HN 0.185 nan 8.180 nan 0.000 0.469 87 Q N -0.219 119.577 119.800 -0.007 0.000 2.082 87 Q HA -0.306 4.033 4.340 -0.001 0.000 0.211 87 Q C 1.962 177.730 176.000 -0.387 0.000 1.002 87 Q CA 2.444 58.064 55.803 -0.305 0.000 0.868 87 Q CB -0.708 27.874 28.738 -0.261 0.000 0.931 87 Q HN 0.318 nan 8.270 nan 0.000 0.414 88 I N -0.063 120.338 120.570 -0.282 0.000 2.546 88 I HA -0.151 4.018 4.170 -0.001 0.000 0.255 88 I C 2.136 178.093 176.117 -0.266 0.000 1.163 88 I CA 1.048 62.197 61.300 -0.251 0.000 1.457 88 I CB -0.795 37.074 38.000 -0.218 0.000 1.092 88 I HN 0.244 nan 8.210 nan 0.000 0.434 89 I N 0.529 120.928 120.570 -0.284 0.000 2.439 89 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 89 I C 2.373 178.262 176.117 -0.380 0.000 1.139 89 I CA 1.093 62.219 61.300 -0.290 0.000 1.438 89 I CB -0.368 37.505 38.000 -0.212 0.000 1.085 89 I HN 0.155 nan 8.210 nan 0.000 0.427 90 T N 1.326 115.589 114.554 -0.485 0.000 2.720 90 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 90 T C 1.986 176.431 174.700 -0.426 0.000 1.037 90 T CA 1.150 62.930 62.100 -0.533 0.000 1.144 90 T CB -0.121 68.204 68.868 -0.906 0.000 0.864 90 T HN 0.119 nan 8.240 nan 0.000 0.444 91 I N 1.357 121.699 120.570 -0.381 0.000 2.151 91 I HA -0.184 3.985 4.170 -0.001 0.000 0.243 91 I C 2.668 178.573 176.117 -0.353 0.000 1.080 91 I CA 1.147 62.265 61.300 -0.304 0.000 1.339 91 I CB -1.518 36.361 38.000 -0.201 0.000 1.039 91 I HN 0.345 nan 8.210 nan 0.000 0.409 92 C N 0.692 119.813 119.300 -0.298 0.000 2.432 92 C HA 0.037 4.496 4.460 -0.001 0.000 0.282 92 C C 3.052 177.716 174.990 -0.542 0.000 1.388 92 C CA 0.462 59.312 59.018 -0.279 0.000 1.777 92 C CB -1.266 26.380 27.740 -0.157 0.000 1.882 92 C HN 0.582 nan 8.230 nan 0.000 0.520 93 A N 0.958 123.389 122.820 -0.649 0.000 1.832 93 A HA -0.144 4.175 4.320 -0.001 0.000 0.214 93 A C 2.242 179.118 177.584 -1.180 0.000 1.200 93 A CA 2.421 53.810 52.037 -1.080 0.000 0.610 93 A CB -1.359 17.205 19.000 -0.727 0.000 0.842 93 A HN 0.466 nan 8.150 nan 0.000 0.444 94 T N -0.044 114.179 114.554 -0.552 0.000 2.737 94 T HA -0.098 4.251 4.350 -0.001 0.000 0.269 94 T C 1.867 176.314 174.700 -0.420 0.000 1.040 94 T CA 1.636 63.554 62.100 -0.303 0.000 1.142 94 T CB -0.628 68.135 68.868 -0.175 0.000 0.861 94 T HN 0.606 nan 8.240 nan 0.000 0.456 95 G N 0.739 109.117 108.800 -0.703 0.000 2.402 95 G HA2 0.041 4.001 3.960 -0.001 0.000 0.216 95 G HA3 0.041 4.001 3.960 -0.001 0.000 0.216 95 G C 1.777 176.193 174.900 -0.807 0.000 1.162 95 G CA 0.762 45.175 45.100 -1.146 0.000 0.777 95 G HN 0.582 nan 8.290 nan 0.000 0.539 96 A N 0.175 122.638 122.820 -0.595 0.000 1.968 96 A HA 0.268 4.587 4.320 -0.001 0.000 0.217 96 A C 2.083 179.695 177.584 0.046 0.000 1.169 96 A CA 0.963 52.901 52.037 -0.165 0.000 0.638 96 A CB -0.349 18.509 19.000 -0.237 0.000 0.812 96 A HN 0.223 nan 8.150 nan 0.000 0.446 97 F N -0.105 119.836 119.950 -0.014 0.000 2.084 97 F HA -0.079 4.447 4.527 -0.001 0.000 0.296 97 F C 2.531 178.494 175.800 0.273 0.000 1.111 97 F CA 0.720 58.803 58.000 0.139 0.000 1.224 97 F CB -1.313 37.672 39.000 -0.024 0.000 0.991 97 F HN 0.009 nan 8.300 nan 0.000 0.471 98 V N -0.448 119.638 119.914 0.287 0.000 2.332 98 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 98 V C 2.416 178.634 176.094 0.206 0.000 1.055 98 V CA 2.146 64.566 62.300 0.201 0.000 1.038 98 V CB -0.990 30.876 31.823 0.071 0.000 0.651 98 V HN 0.310 nan 8.190 nan 0.000 0.450 99 S N -1.418 114.424 115.700 0.236 0.000 2.382 99 S HA -0.223 4.246 4.470 -0.001 0.000 0.228 99 S C 1.600 176.395 174.600 0.325 0.000 1.027 99 S CA 1.545 59.942 58.200 0.327 0.000 0.991 99 S CB -0.386 63.067 63.200 0.422 0.000 0.823 99 S HN 0.806 nan 8.310 nan 0.000 0.469 100 W N 2.473 123.886 121.300 0.188 0.000 2.381 100 W HA -0.117 4.543 4.660 -0.001 0.000 0.301 100 W C 2.393 178.954 176.519 0.071 0.000 1.205 100 W CA 1.279 58.699 57.345 0.124 0.000 1.285 100 W CB -0.638 28.884 29.460 0.104 0.000 1.133 100 W HN 0.338 nan 8.180 nan 0.000 0.521 101 A N 0.882 123.951 122.820 0.414 0.000 1.883 101 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 101 A C 1.884 179.498 177.584 0.050 0.000 1.186 101 A CA 2.026 54.253 52.037 0.316 0.000 0.624 101 A CB -1.141 18.166 19.000 0.513 0.000 0.822 101 A HN 0.251 nan 8.150 nan 0.000 0.444 102 L N -0.513 120.655 121.223 -0.092 0.000 2.201 102 L HA -0.037 4.303 4.340 -0.001 0.000 0.212 102 L C 2.455 179.170 176.870 -0.258 0.000 1.105 102 L CA 1.869 56.479 54.840 -0.383 0.000 0.775 102 L CB -0.869 40.551 42.059 -1.066 0.000 0.913 102 L HN 0.508 nan 8.230 nan 0.000 0.440 103 R N -0.055 120.387 120.500 -0.096 0.000 2.115 103 R HA -0.142 4.197 4.340 -0.001 0.000 0.230 103 R C 2.022 178.258 176.300 -0.107 0.000 1.111 103 R CA 1.234 57.326 56.100 -0.013 0.000 0.976 103 R CB 0.026 30.252 30.300 -0.124 0.000 0.870 103 R HN 0.455 nan 8.270 nan 0.000 0.445 104 E N -0.166 119.924 120.200 -0.184 0.000 2.072 104 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 104 E C 2.030 178.594 176.600 -0.059 0.000 0.985 104 E CA 1.445 57.760 56.400 -0.143 0.000 0.801 104 E CB 0.025 29.656 29.700 -0.115 0.000 0.750 104 E HN 0.161 nan 8.360 nan 0.000 0.452 105 V N 2.011 121.906 119.914 -0.031 0.000 2.287 105 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 105 V C 2.117 178.207 176.094 -0.005 0.000 1.053 105 V CA 2.030 64.327 62.300 -0.004 0.000 1.027 105 V CB -0.559 31.254 31.823 -0.016 0.000 0.646 105 V HN 0.252 nan 8.190 nan 0.000 0.447 106 E N -0.176 120.034 120.200 0.016 0.000 2.110 106 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 106 E C 2.180 178.718 176.600 -0.102 0.000 0.988 106 E CA 1.427 57.847 56.400 0.034 0.000 0.804 106 E CB -0.205 29.610 29.700 0.191 0.000 0.745 106 E HN 0.574 nan 8.360 nan 0.000 0.458 107 I N 0.812 121.292 120.570 -0.149 0.000 2.394 107 I HA -0.282 3.887 4.170 -0.001 0.000 0.251 107 I C 2.373 178.402 176.117 -0.147 0.000 1.136 107 I CA 0.485 61.634 61.300 -0.253 0.000 1.425 107 I CB -0.289 37.602 38.000 -0.182 0.000 1.079 107 I HN 0.243 nan 8.210 nan 0.000 0.425 108 C N 0.677 119.927 119.300 -0.082 0.000 2.473 108 C HA -0.107 4.353 4.460 -0.001 0.000 0.279 108 C C 2.835 177.803 174.990 -0.036 0.000 1.250 108 C CA 0.443 59.433 59.018 -0.047 0.000 1.713 108 C CB -1.063 26.670 27.740 -0.011 0.000 2.066 108 C HN 0.441 nan 8.230 nan 0.000 0.474 109 R N 1.547 122.033 120.500 -0.024 0.000 2.139 109 R HA -0.114 4.226 4.340 -0.001 0.000 0.243 109 R C 1.935 178.227 176.300 -0.015 0.000 1.145 109 R CA 1.275 57.370 56.100 -0.008 0.000 0.976 109 R CB -0.732 29.572 30.300 0.007 0.000 0.866 109 R HN 0.655 nan 8.270 nan 0.000 0.449 110 K N 0.187 120.555 120.400 -0.054 0.000 1.984 110 K HA -0.009 4.311 4.320 -0.001 0.000 0.209 110 K C 2.058 178.659 176.600 0.002 0.000 1.046 110 K CA 0.865 57.130 56.287 -0.036 0.000 0.934 110 K CB -0.261 32.167 32.500 -0.119 0.000 0.717 110 K HN 0.084 nan 8.250 nan 0.000 0.438 111 L N 0.633 121.838 121.223 -0.030 0.000 2.633 111 L HA -0.057 4.282 4.340 -0.001 0.000 0.235 111 L C 0.965 177.832 176.870 -0.005 0.000 1.163 111 L CA 0.537 55.362 54.840 -0.024 0.000 0.859 111 L CB -0.550 41.461 42.059 -0.080 0.000 0.973 111 L HN 0.608 nan 8.230 nan 0.000 0.451 112 G N 0.330 109.135 108.800 0.008 0.000 2.175 112 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.265 112 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.265 112 G C 0.190 175.089 174.900 -0.001 0.000 0.979 112 G CA 0.441 45.549 45.100 0.014 0.000 0.663 112 G HN 0.267 nan 8.290 nan 0.000 0.533 113 I N 0.749 121.307 120.570 -0.019 0.000 2.677 113 I HA 0.627 4.796 4.170 -0.001 0.000 0.305 113 I C 1.023 177.127 176.117 -0.023 0.000 0.988 113 I CA 0.139 61.419 61.300 -0.033 0.000 1.260 113 I CB 1.653 39.619 38.000 -0.055 0.000 1.410 113 I HN 0.160 nan 8.210 nan 0.000 0.523 114 G N 3.794 112.559 108.800 -0.059 0.000 2.533 114 G HA2 0.369 4.329 3.960 -0.001 0.000 0.310 114 G HA3 0.369 4.329 3.960 -0.001 0.000 0.310 114 G C 0.125 174.824 174.900 -0.336 0.000 1.266 114 G CA -0.298 44.761 45.100 -0.067 0.000 0.967 114 G HN 0.841 nan 8.290 nan 0.000 0.493 115 Y N 0.597 120.790 120.300 -0.177 0.000 4.758 115 Y HA -0.470 4.079 4.550 -0.001 0.000 0.235 115 Y C 1.392 177.234 175.900 -0.096 0.000 0.956 115 Y CA 2.419 60.427 58.100 -0.154 0.000 2.043 115 Y CB -1.768 36.579 38.460 -0.188 0.000 1.508 115 Y HN 0.669 nan 8.280 nan 0.000 0.525 116 H N 0.012 118.866 119.070 -0.360 0.000 2.387 116 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 116 H C 2.159 177.537 175.328 0.083 0.000 1.090 116 H CA 1.718 57.653 56.048 -0.189 0.000 1.332 116 H CB -0.145 29.443 29.762 -0.290 0.000 1.386 116 H HN 0.493 nan 8.280 nan 0.000 0.516 117 I N 0.410 121.076 120.570 0.161 0.000 2.076 117 I HA -0.195 3.974 4.170 -0.001 0.000 0.237 117 I C -0.659 175.596 176.117 0.231 0.000 1.059 117 I CA 0.981 62.375 61.300 0.157 0.000 1.317 117 I CB -1.088 36.962 38.000 0.084 0.000 1.037 117 I HN 0.173 nan 8.210 nan 0.000 0.398 118 P HA -0.284 nan 4.420 nan 0.000 0.219 118 P C 1.782 179.303 177.300 0.368 0.000 1.161 118 P CA 1.815 65.096 63.100 0.302 0.000 0.909 118 P CB -0.209 31.635 31.700 0.240 0.000 0.793 119 F N 0.163 120.253 119.950 0.233 0.000 2.126 119 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 119 F C 2.133 178.073 175.800 0.234 0.000 1.096 119 F CA 1.742 59.887 58.000 0.242 0.000 1.255 119 F CB -0.910 38.242 39.000 0.254 0.000 0.997 119 F HN -0.136 nan 8.300 nan 0.000 0.479 120 A N -0.283 122.592 122.820 0.093 0.000 1.930 120 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 120 A C 2.098 179.752 177.584 0.116 0.000 1.175 120 A CA 1.326 53.342 52.037 -0.035 0.000 0.627 120 A CB -1.488 17.556 19.000 0.074 0.000 0.815 120 A HN 0.510 nan 8.150 nan 0.000 0.443 121 F N 1.281 121.264 119.950 0.056 0.000 2.146 121 F HA -0.034 4.492 4.527 -0.001 0.000 0.298 121 F C 2.480 178.329 175.800 0.081 0.000 1.096 121 F CA 0.747 58.793 58.000 0.077 0.000 1.275 121 F CB -0.725 38.347 39.000 0.120 0.000 1.008 121 F HN 0.246 nan 8.300 nan 0.000 0.480 122 A N -0.262 122.560 122.820 0.003 0.000 2.042 122 A HA -0.242 4.077 4.320 -0.001 0.000 0.222 122 A C 2.098 179.623 177.584 -0.098 0.000 1.167 122 A CA 1.874 53.857 52.037 -0.089 0.000 0.649 122 A CB -1.493 17.525 19.000 0.029 0.000 0.809 122 A HN 0.415 nan 8.150 nan 0.000 0.457 123 F N -0.235 119.569 119.950 -0.243 0.000 2.163 123 F HA 0.037 4.563 4.527 -0.001 0.000 0.297 123 F C 2.738 178.463 175.800 -0.124 0.000 1.094 123 F CA 0.545 58.445 58.000 -0.166 0.000 1.290 123 F CB -0.723 38.174 39.000 -0.172 0.000 1.017 123 F HN 0.259 nan 8.300 nan 0.000 0.483 124 A N 0.573 123.390 122.820 -0.005 0.000 1.883 124 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 124 A C 2.275 179.759 177.584 -0.167 0.000 1.186 124 A CA 1.911 53.908 52.037 -0.067 0.000 0.624 124 A CB -1.177 17.780 19.000 -0.072 0.000 0.822 124 A HN 0.374 nan 8.150 nan 0.000 0.444 125 I N -0.922 119.420 120.570 -0.380 0.000 2.208 125 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 125 I C 2.456 178.559 176.117 -0.024 0.000 1.097 125 I CA 1.390 62.533 61.300 -0.261 0.000 1.363 125 I CB -0.444 37.356 38.000 -0.333 0.000 1.051 125 I HN 0.364 nan 8.210 nan 0.000 0.413 126 L N 1.285 122.461 121.223 -0.078 0.000 2.046 126 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 126 L C 2.634 179.525 176.870 0.035 0.000 1.077 126 L CA 2.048 56.872 54.840 -0.025 0.000 0.747 126 L CB -0.665 41.269 42.059 -0.208 0.000 0.896 126 L HN 0.198 nan 8.230 nan 0.000 0.432 127 A N -1.268 121.567 122.820 0.025 0.000 1.883 127 A HA -0.308 4.011 4.320 -0.001 0.000 0.217 127 A C 2.274 179.941 177.584 0.140 0.000 1.186 127 A CA 1.974 54.058 52.037 0.078 0.000 0.624 127 A CB -1.243 17.821 19.000 0.107 0.000 0.822 127 A HN 0.624 nan 8.150 nan 0.000 0.444 128 Y N -0.096 120.234 120.300 0.050 0.000 2.049 128 Y HA -0.193 4.356 4.550 -0.001 0.000 0.277 128 Y C 1.989 177.965 175.900 0.126 0.000 1.143 128 Y CA 2.057 60.226 58.100 0.114 0.000 1.115 128 Y CB -0.679 37.811 38.460 0.050 0.000 0.975 128 Y HN 0.189 nan 8.280 nan 0.000 0.487 129 L N 0.069 121.251 121.223 -0.067 0.000 2.261 129 L HA -0.198 4.142 4.340 -0.001 0.000 0.216 129 L C 2.316 179.040 176.870 -0.243 0.000 1.114 129 L CA 2.192 56.868 54.840 -0.274 0.000 0.777 129 L CB -0.975 41.015 42.059 -0.114 0.000 0.910 129 L HN 0.343 nan 8.230 nan 0.000 0.440 130 T N -0.731 113.886 114.554 0.105 0.000 2.674 130 T HA -0.184 4.165 4.350 -0.001 0.000 0.265 130 T C 1.888 176.666 174.700 0.128 0.000 1.039 130 T CA 1.672 63.924 62.100 0.253 0.000 1.150 130 T CB -0.270 68.709 68.868 0.185 0.000 0.864 130 T HN 0.251 nan 8.240 nan 0.000 0.427 131 L N 0.367 121.656 121.223 0.111 0.000 2.083 131 L HA -0.017 4.322 4.340 -0.001 0.000 0.209 131 L C 2.519 179.494 176.870 0.175 0.000 1.083 131 L CA 0.824 55.788 54.840 0.207 0.000 0.752 131 L CB -0.431 41.782 42.059 0.256 0.000 0.899 131 L HN 0.121 nan 8.230 nan 0.000 0.433 132 V N -1.056 118.830 119.914 -0.047 0.000 3.354 132 V HA -0.025 4.095 4.120 -0.001 0.000 0.258 132 V C 1.437 177.543 176.094 0.020 0.000 1.159 132 V CA 0.922 63.172 62.300 -0.083 0.000 1.125 132 V CB 1.026 32.513 31.823 -0.559 0.000 0.774 132 V HN 0.334 nan 8.190 nan 0.000 0.464 133 L N -2.848 118.295 121.223 -0.135 0.000 2.678 133 L HA 0.366 4.705 4.340 -0.001 0.000 0.187 133 L C 1.762 178.578 176.870 -0.090 0.000 1.073 133 L CA 1.259 56.040 54.840 -0.098 0.000 0.883 133 L CB -0.530 41.240 42.059 -0.481 0.000 1.501 133 L HN 0.122 nan 8.230 nan 0.000 0.488 134 F N 1.135 121.135 119.950 0.085 0.000 2.014 134 F HA -0.006 4.520 4.527 -0.001 0.000 0.295 134 F C 2.860 178.679 175.800 0.032 0.000 1.145 134 F CA 2.016 60.039 58.000 0.038 0.000 1.178 134 F CB -1.182 37.819 39.000 0.001 0.000 0.972 134 F HN 0.041 nan 8.300 nan 0.000 0.476 135 R N 0.218 120.849 120.500 0.218 0.000 2.117 135 R HA -0.171 4.168 4.340 -0.001 0.000 0.243 135 R C -0.609 175.750 176.300 0.098 0.000 1.143 135 R CA 1.694 57.876 56.100 0.136 0.000 0.968 135 R CB -1.437 28.962 30.300 0.166 0.000 0.863 135 R HN 0.202 nan 8.270 nan 0.000 0.444 136 P HA -0.153 nan 4.420 nan 0.000 0.213 136 P C 1.387 178.625 177.300 -0.103 0.000 1.170 136 P CA 1.219 64.379 63.100 0.101 0.000 0.898 136 P CB 0.024 31.858 31.700 0.224 0.000 0.787 137 V N -1.174 118.637 119.914 -0.172 0.000 2.332 137 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 137 V C 2.471 178.503 176.094 -0.103 0.000 1.055 137 V CA 2.007 64.163 62.300 -0.240 0.000 1.038 137 V CB -1.064 30.696 31.823 -0.105 0.000 0.651 137 V HN 0.085 nan 8.190 nan 0.000 0.450 138 M N -0.846 118.740 119.600 -0.022 0.000 2.106 138 M HA -0.217 4.262 4.480 -0.001 0.000 0.259 138 M C 1.943 178.210 176.300 -0.055 0.000 1.068 138 M CA 2.129 57.419 55.300 -0.016 0.000 1.100 138 M CB -0.270 32.335 32.600 0.009 0.000 1.351 138 M HN 0.226 nan 8.290 nan 0.000 0.404 139 M N -1.608 117.933 119.600 -0.099 0.000 2.561 139 M HA 0.195 4.675 4.480 -0.001 0.000 0.238 139 M C 1.161 177.409 176.300 -0.087 0.000 1.131 139 M CA 0.741 55.928 55.300 -0.188 0.000 1.046 139 M CB 0.249 32.549 32.600 -0.500 0.000 1.532 139 M HN 0.583 nan 8.290 nan 0.000 0.497 140 G N 0.791 109.553 108.800 -0.063 0.000 2.176 140 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.253 140 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.253 140 G C 0.015 174.878 174.900 -0.061 0.000 0.979 140 G CA 0.036 45.100 45.100 -0.059 0.000 0.641 140 G HN 0.739 nan 8.290 nan 0.000 0.530 141 A N -1.444 121.388 122.820 0.020 0.000 2.465 141 A HA 0.597 4.917 4.320 -0.001 0.000 0.292 141 A C 0.276 177.815 177.584 -0.075 0.000 1.041 141 A CA 0.165 52.168 52.037 -0.056 0.000 0.718 141 A CB 0.210 19.247 19.000 0.062 0.000 1.266 141 A HN 0.630 nan 8.150 nan 0.000 0.403 142 W N 2.022 123.328 121.300 0.009 0.000 2.387 142 W HA -0.003 4.656 4.660 -0.001 0.000 0.272 142 W C 2.025 178.347 176.519 -0.328 0.000 1.224 142 W CA 1.072 58.336 57.345 -0.135 0.000 1.210 142 W CB 0.239 29.570 29.460 -0.215 0.000 1.125 142 W HN 0.890 nan 8.180 nan 0.000 0.572 143 G N -0.654 108.058 108.800 -0.147 0.000 2.535 143 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 143 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 143 G C 0.763 175.502 174.900 -0.268 0.000 1.122 143 G CA 0.465 45.390 45.100 -0.290 0.000 0.769 143 G HN 0.338 nan 8.290 nan 0.000 0.549 144 Y N 0.808 121.133 120.300 0.042 0.000 2.529 144 Y HA 0.465 5.014 4.550 -0.001 0.000 0.290 144 Y C 2.205 178.246 175.900 0.236 0.000 1.177 144 Y CA -0.532 57.666 58.100 0.165 0.000 1.305 144 Y CB -0.179 38.377 38.460 0.159 0.000 1.047 144 Y HN 0.280 nan 8.280 nan 0.000 0.522 145 A N 0.966 123.862 122.820 0.127 0.000 2.523 145 A HA 0.461 4.780 4.320 -0.001 0.000 0.251 145 A C -0.313 177.041 177.584 -0.384 0.000 1.706 145 A CA 0.026 52.053 52.037 -0.018 0.000 0.847 145 A CB -0.363 18.573 19.000 -0.106 0.000 1.571 145 A HN 0.299 nan 8.150 nan 0.000 0.625 146 F N -3.310 116.235 119.950 -0.676 0.000 2.613 146 F HA 0.711 5.237 4.527 -0.001 0.000 0.310 146 F C -3.075 172.405 175.800 -0.532 0.000 1.085 146 F CA -3.079 54.318 58.000 -1.005 0.000 0.945 146 F CB 1.490 39.586 39.000 -1.507 0.000 1.298 146 F HN 0.255 nan 8.300 nan 0.000 0.455 147 P HA 0.076 nan 4.420 nan 0.000 0.282 147 P C -1.174 176.086 177.300 -0.066 0.000 1.262 147 P CA -0.005 62.831 63.100 -0.439 0.000 0.773 147 P CB 0.564 31.776 31.700 -0.813 0.000 0.879 148 Y N 2.722 122.932 120.300 -0.150 0.000 2.603 148 Y HA 0.442 4.991 4.550 -0.001 0.000 0.341 148 Y C 1.492 177.314 175.900 -0.131 0.000 1.272 148 Y CA -0.153 57.868 58.100 -0.131 0.000 1.891 148 Y CB -0.685 37.681 38.460 -0.157 0.000 1.910 148 Y HN 0.427 nan 8.280 nan 0.000 0.432 149 G N 0.247 109.066 108.800 0.031 0.000 2.746 149 G HA2 0.370 4.329 3.960 -0.001 0.000 0.297 149 G HA3 0.370 4.329 3.960 -0.001 0.000 0.297 149 G C 0.461 175.362 174.900 0.001 0.000 1.426 149 G CA -0.753 44.358 45.100 0.018 0.000 0.989 149 G HN 0.363 nan 8.290 nan 0.000 0.520 150 I N -0.468 120.107 120.570 0.008 0.000 2.185 150 I HA -0.229 3.940 4.170 -0.001 0.000 0.246 150 I C 1.790 177.896 176.117 -0.018 0.000 1.088 150 I CA 1.899 63.165 61.300 -0.057 0.000 1.347 150 I CB 0.051 38.064 38.000 0.021 0.000 1.041 150 I HN 0.621 nan 8.210 nan 0.000 0.415 151 W N -0.262 121.154 121.300 0.193 0.000 2.915 151 W HA 0.009 4.668 4.660 -0.001 0.000 0.276 151 W C 2.735 179.400 176.519 0.244 0.000 1.215 151 W CA 0.844 58.321 57.345 0.219 0.000 1.514 151 W CB -0.439 29.106 29.460 0.142 0.000 1.017 151 W HN 0.068 nan 8.180 nan 0.000 0.598 152 T N -2.059 112.739 114.554 0.406 0.000 2.951 152 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 152 T C 1.681 176.592 174.700 0.351 0.000 1.073 152 T CA 1.637 63.929 62.100 0.319 0.000 1.134 152 T CB -0.689 68.285 68.868 0.177 0.000 0.884 152 T HN 0.276 nan 8.240 nan 0.000 0.479 153 H N 2.599 121.789 119.070 0.200 0.000 2.389 153 H HA 0.083 4.638 4.556 -0.001 0.000 0.299 153 H C 2.024 177.522 175.328 0.283 0.000 1.081 153 H CA 1.042 57.256 56.048 0.278 0.000 1.345 153 H CB -1.069 28.850 29.762 0.263 0.000 1.393 153 H HN 0.393 nan 8.280 nan 0.000 0.520 154 L N 0.603 121.775 121.223 -0.084 0.000 2.083 154 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 154 L C 2.088 178.993 176.870 0.058 0.000 1.083 154 L CA 1.546 56.303 54.840 -0.138 0.000 0.752 154 L CB -0.424 41.572 42.059 -0.105 0.000 0.899 154 L HN 0.179 nan 8.230 nan 0.000 0.433 155 D N -0.469 120.037 120.400 0.176 0.000 2.183 155 D HA -0.199 4.441 4.640 -0.001 0.000 0.203 155 D C 1.839 178.250 176.300 0.185 0.000 0.969 155 D CA 1.006 55.117 54.000 0.185 0.000 0.842 155 D CB -0.111 40.831 40.800 0.237 0.000 0.957 155 D HN 0.468 nan 8.370 nan 0.000 0.484 156 W N 2.315 123.666 121.300 0.086 0.000 2.335 156 W HA -0.257 4.403 4.660 -0.001 0.000 0.311 156 W C 1.957 178.484 176.519 0.013 0.000 1.213 156 W CA 1.258 58.649 57.345 0.077 0.000 1.274 156 W CB -0.532 29.000 29.460 0.122 0.000 1.148 156 W HN -0.258 nan 8.180 nan 0.000 0.498 157 V N 0.588 120.394 119.914 -0.180 0.000 2.233 157 V HA -0.365 3.755 4.120 -0.001 0.000 0.247 157 V C 2.513 178.367 176.094 -0.400 0.000 1.050 157 V CA 2.425 64.431 62.300 -0.491 0.000 1.010 157 V CB -1.572 30.118 31.823 -0.221 0.000 0.637 157 V HN 0.246 nan 8.190 nan 0.000 0.444 158 S N -0.416 115.193 115.700 -0.152 0.000 2.402 158 S HA -0.230 4.239 4.470 -0.001 0.000 0.233 158 S C 1.877 176.482 174.600 0.008 0.000 1.030 158 S CA 1.684 59.873 58.200 -0.018 0.000 1.003 158 S CB -0.531 62.766 63.200 0.161 0.000 0.813 158 S HN 0.623 nan 8.310 nan 0.000 0.477 159 N N 0.180 118.823 118.700 -0.094 0.000 2.092 159 N HA -0.072 4.667 4.740 -0.001 0.000 0.189 159 N C 1.661 177.035 175.510 -0.225 0.000 1.040 159 N CA 1.712 54.707 53.050 -0.092 0.000 0.845 159 N CB -0.252 38.197 38.487 -0.063 0.000 1.017 159 N HN 0.340 nan 8.380 nan 0.000 0.426 160 T N 0.197 114.489 114.554 -0.436 0.000 2.803 160 T HA -0.094 4.255 4.350 -0.001 0.000 0.269 160 T C 1.814 176.271 174.700 -0.405 0.000 1.052 160 T CA 1.211 63.060 62.100 -0.418 0.000 1.136 160 T CB -0.632 67.845 68.868 -0.651 0.000 0.864 160 T HN 0.363 nan 8.240 nan 0.000 0.467 161 G N 0.495 108.942 108.800 -0.588 0.000 2.484 161 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.215 161 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.215 161 G C 1.059 175.804 174.900 -0.259 0.000 1.219 161 G CA 0.398 45.108 45.100 -0.650 0.000 0.791 161 G HN 0.488 nan 8.290 nan 0.000 0.550 162 Y N 1.672 121.889 120.300 -0.139 0.000 2.639 162 Y HA 0.025 4.575 4.550 -0.001 0.000 0.297 162 Y C 3.082 178.897 175.900 -0.141 0.000 1.151 162 Y CA 1.046 59.101 58.100 -0.076 0.000 1.335 162 Y CB -0.512 37.905 38.460 -0.072 0.000 0.994 162 Y HN 0.121 nan 8.280 nan 0.000 0.548 163 T N -1.281 113.151 114.554 -0.204 0.000 2.867 163 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 163 T C 0.386 174.751 174.700 -0.559 0.000 1.057 163 T CA 1.327 63.157 62.100 -0.450 0.000 1.136 163 T CB -0.358 68.058 68.868 -0.753 0.000 0.874 163 T HN 0.349 nan 8.240 nan 0.000 0.466 164 Y N 1.010 121.409 120.300 0.164 0.000 2.756 164 Y HA 0.510 5.059 4.550 -0.001 0.000 0.300 164 Y C 1.521 177.583 175.900 0.270 0.000 1.113 164 Y CA -0.585 57.643 58.100 0.213 0.000 1.291 164 Y CB -0.427 38.218 38.460 0.309 0.000 1.175 164 Y HN 0.295 nan 8.280 nan 0.000 0.534 165 G N 1.130 110.080 108.800 0.250 0.000 2.528 165 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.262 165 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.262 165 G C -0.339 174.721 174.900 0.267 0.000 1.200 165 G CA -0.243 45.003 45.100 0.243 0.000 0.951 165 G HN 0.414 nan 8.290 nan 0.000 0.566 166 N N 1.086 119.919 118.700 0.222 0.000 2.402 166 N HA 0.327 5.067 4.740 -0.001 0.000 0.252 166 N C 0.794 176.509 175.510 0.342 0.000 1.118 166 N CA -0.295 52.869 53.050 0.190 0.000 0.945 166 N CB 0.155 38.782 38.487 0.232 0.000 1.147 166 N HN 0.458 nan 8.380 nan 0.000 0.495 167 F N 3.476 123.434 119.950 0.014 0.000 2.722 167 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 167 F C 1.602 177.437 175.800 0.059 0.000 1.175 167 F CA 0.830 58.839 58.000 0.016 0.000 1.462 167 F CB -0.134 38.744 39.000 -0.202 0.000 1.111 167 F HN 0.734 nan 8.300 nan 0.000 0.592 168 H N -2.506 116.729 119.070 0.276 0.000 2.457 168 H HA -0.208 4.347 4.556 -0.001 0.000 0.297 168 H C 1.198 176.519 175.328 -0.012 0.000 1.092 168 H CA 1.231 57.376 56.048 0.163 0.000 1.309 168 H CB -0.108 29.706 29.762 0.086 0.000 1.382 168 H HN 0.271 nan 8.280 nan 0.000 0.535 169 Y N 0.488 120.866 120.300 0.130 0.000 2.578 169 Y HA -0.052 4.498 4.550 -0.001 0.000 0.297 169 Y C 1.153 176.870 175.900 -0.305 0.000 1.176 169 Y CA -0.123 58.081 58.100 0.173 0.000 1.315 169 Y CB -0.150 38.546 38.460 0.394 0.000 1.031 169 Y HN 0.169 nan 8.280 nan 0.000 0.524 170 N N 1.903 120.109 118.700 -0.824 0.000 2.416 170 N HA 0.000 4.740 4.740 -0.001 0.000 0.265 170 N C -2.129 172.780 175.510 -1.002 0.000 1.195 170 N CA -1.269 50.685 53.050 -1.827 0.000 0.943 170 N CB 1.300 38.443 38.487 -2.240 0.000 1.115 170 N HN 0.040 nan 8.380 nan 0.000 0.481 171 P HA -0.108 nan 4.420 nan 0.000 0.215 171 P C 0.818 177.904 177.300 -0.357 0.000 1.153 171 P CA 1.535 64.339 63.100 -0.493 0.000 0.853 171 P CB 0.187 31.478 31.700 -0.681 0.000 0.788 172 A N -1.117 121.468 122.820 -0.393 0.000 2.015 172 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 172 A C 2.289 179.836 177.584 -0.062 0.000 1.163 172 A CA 1.376 53.358 52.037 -0.091 0.000 0.646 172 A CB -1.720 17.249 19.000 -0.052 0.000 0.806 172 A HN 0.265 nan 8.150 nan 0.000 0.448 173 H N -0.596 118.275 119.070 -0.333 0.000 2.395 173 H HA -0.011 4.544 4.556 -0.001 0.000 0.299 173 H C 1.928 177.119 175.328 -0.228 0.000 1.070 173 H CA 1.729 57.623 56.048 -0.256 0.000 1.356 173 H CB -0.115 29.378 29.762 -0.448 0.000 1.401 173 H HN 0.472 nan 8.280 nan 0.000 0.524 174 M N 0.218 119.664 119.600 -0.256 0.000 2.080 174 M HA -0.176 4.304 4.480 -0.001 0.000 0.260 174 M C 2.593 178.679 176.300 -0.355 0.000 1.068 174 M CA 1.574 56.693 55.300 -0.301 0.000 1.109 174 M CB -0.187 32.284 32.600 -0.215 0.000 1.342 174 M HN 0.216 nan 8.290 nan 0.000 0.405 175 I N 0.044 120.405 120.570 -0.348 0.000 2.127 175 I HA -0.321 3.848 4.170 -0.001 0.000 0.241 175 I C 2.721 178.567 176.117 -0.452 0.000 1.075 175 I CA 1.396 62.373 61.300 -0.538 0.000 1.334 175 I CB -0.698 36.887 38.000 -0.691 0.000 1.040 175 I HN 0.304 nan 8.210 nan 0.000 0.405 176 A N 1.093 123.820 122.820 -0.156 0.000 1.903 176 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 176 A C 2.280 179.865 177.584 0.001 0.000 1.191 176 A CA 1.935 54.019 52.037 0.080 0.000 0.638 176 A CB -0.993 18.095 19.000 0.146 0.000 0.823 176 A HN 0.438 nan 8.150 nan 0.000 0.451 177 I N -0.265 120.126 120.570 -0.298 0.000 2.252 177 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 177 I C 2.694 178.345 176.117 -0.776 0.000 1.102 177 I CA 1.394 62.343 61.300 -0.584 0.000 1.385 177 I CB -0.292 37.270 38.000 -0.730 0.000 1.064 177 I HN 0.256 nan 8.210 nan 0.000 0.414 178 S N 0.786 116.154 115.700 -0.553 0.000 2.348 178 S HA -0.151 4.319 4.470 -0.001 0.000 0.221 178 S C 1.861 176.302 174.600 -0.266 0.000 1.033 178 S CA 1.418 59.360 58.200 -0.430 0.000 1.010 178 S CB -0.463 62.437 63.200 -0.501 0.000 0.891 178 S HN 0.230 nan 8.310 nan 0.000 0.442 179 F N 1.003 120.839 119.950 -0.190 0.000 2.095 179 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 179 F C 2.021 177.756 175.800 -0.108 0.000 1.104 179 F CA 0.348 58.258 58.000 -0.151 0.000 1.232 179 F CB -1.158 37.726 39.000 -0.193 0.000 0.987 179 F HN 0.097 nan 8.300 nan 0.000 0.475 180 F N -0.631 119.351 119.950 0.054 0.000 2.120 180 F HA -0.274 4.253 4.527 -0.001 0.000 0.300 180 F C 2.307 178.197 175.800 0.150 0.000 1.095 180 F CA 1.400 59.421 58.000 0.035 0.000 1.249 180 F CB -0.963 37.987 39.000 -0.084 0.000 0.995 180 F HN -0.122 nan 8.300 nan 0.000 0.480 181 F N -0.124 119.944 119.950 0.197 0.000 2.113 181 F HA -0.152 4.375 4.527 -0.001 0.000 0.297 181 F C 2.625 178.472 175.800 0.080 0.000 1.103 181 F CA 1.559 59.619 58.000 0.099 0.000 1.248 181 F CB -1.876 37.142 39.000 0.030 0.000 0.999 181 F HN -0.151 nan 8.300 nan 0.000 0.475 182 T N -0.319 114.397 114.554 0.270 0.000 2.788 182 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 182 T C 1.746 176.530 174.700 0.141 0.000 1.044 182 T CA 1.612 63.816 62.100 0.174 0.000 1.139 182 T CB -0.622 68.342 68.868 0.160 0.000 0.867 182 T HN 0.296 nan 8.240 nan 0.000 0.454 183 N N 1.104 119.890 118.700 0.143 0.000 2.188 183 N HA -0.029 4.710 4.740 -0.001 0.000 0.184 183 N C 1.900 177.475 175.510 0.109 0.000 1.018 183 N CA 1.134 54.237 53.050 0.088 0.000 0.858 183 N CB -0.253 38.258 38.487 0.040 0.000 0.989 183 N HN 0.340 nan 8.380 nan 0.000 0.426 184 A N 0.703 123.620 122.820 0.162 0.000 1.897 184 A HA -0.010 4.309 4.320 -0.001 0.000 0.215 184 A C 2.208 179.857 177.584 0.107 0.000 1.181 184 A CA 1.003 53.128 52.037 0.147 0.000 0.620 184 A CB -0.896 18.215 19.000 0.185 0.000 0.821 184 A HN 0.464 nan 8.150 nan 0.000 0.443 185 L N -0.415 120.872 121.223 0.107 0.000 2.042 185 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 185 L C 2.598 179.516 176.870 0.080 0.000 1.076 185 L CA 2.074 56.964 54.840 0.085 0.000 0.749 185 L CB -0.371 41.739 42.059 0.084 0.000 0.893 185 L HN 0.319 nan 8.230 nan 0.000 0.432 186 A N -0.260 122.602 122.820 0.070 0.000 1.902 186 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 186 A C 2.217 179.834 177.584 0.056 0.000 1.181 186 A CA 1.888 53.949 52.037 0.040 0.000 0.623 186 A CB -0.942 18.066 19.000 0.014 0.000 0.818 186 A HN 0.521 nan 8.150 nan 0.000 0.443 187 L N -0.302 120.963 121.223 0.070 0.000 2.017 187 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 187 L C 2.746 179.659 176.870 0.071 0.000 1.073 187 L CA 2.105 56.995 54.840 0.083 0.000 0.745 187 L CB -0.718 41.389 42.059 0.080 0.000 0.894 187 L HN 0.358 nan 8.230 nan 0.000 0.432 188 A N -0.607 122.252 122.820 0.065 0.000 1.859 188 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 188 A C 2.231 179.850 177.584 0.059 0.000 1.198 188 A CA 2.225 54.295 52.037 0.055 0.000 0.629 188 A CB -1.172 17.864 19.000 0.060 0.000 0.830 188 A HN 0.417 nan 8.150 nan 0.000 0.446 189 L N -0.943 120.333 121.223 0.088 0.000 2.012 189 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 189 L C 2.480 179.403 176.870 0.088 0.000 1.073 189 L CA 2.662 57.577 54.840 0.124 0.000 0.748 189 L CB -0.906 41.235 42.059 0.136 0.000 0.891 189 L HN 0.698 nan 8.230 nan 0.000 0.431 190 H N -1.067 117.978 119.070 -0.042 0.000 2.353 190 H HA -0.061 4.494 4.556 -0.001 0.000 0.300 190 H C 2.034 177.345 175.328 -0.029 0.000 1.090 190 H CA 1.700 57.697 56.048 -0.085 0.000 1.327 190 H CB -0.564 29.119 29.762 -0.132 0.000 1.383 190 H HN 0.304 nan 8.280 nan 0.000 0.508 191 G N -0.080 108.562 108.800 -0.264 0.000 2.402 191 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.216 191 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.216 191 G C 1.958 176.759 174.900 -0.165 0.000 1.162 191 G CA 1.079 46.019 45.100 -0.268 0.000 0.777 191 G HN 0.626 nan 8.290 nan 0.000 0.539 192 A N 0.322 123.102 122.820 -0.068 0.000 1.902 192 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 192 A C 2.337 179.903 177.584 -0.029 0.000 1.181 192 A CA 1.672 53.693 52.037 -0.026 0.000 0.623 192 A CB -0.433 18.586 19.000 0.032 0.000 0.818 192 A HN 0.378 nan 8.150 nan 0.000 0.443 193 L N 0.154 121.380 121.223 0.005 0.000 1.994 193 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 193 L C 2.444 179.300 176.870 -0.022 0.000 1.071 193 L CA 2.037 56.900 54.840 0.039 0.000 0.745 193 L CB -0.928 41.222 42.059 0.151 0.000 0.892 193 L HN 0.188 nan 8.230 nan 0.000 0.431 194 V N -0.494 119.374 119.914 -0.078 0.000 2.594 194 V HA -0.240 3.880 4.120 -0.001 0.000 0.253 194 V C 2.448 178.506 176.094 -0.060 0.000 1.069 194 V CA 1.008 63.273 62.300 -0.059 0.000 1.082 194 V CB -0.620 31.149 31.823 -0.091 0.000 0.680 194 V HN 0.318 nan 8.190 nan 0.000 0.469 195 L N 0.628 121.807 121.223 -0.073 0.000 2.209 195 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 195 L C 2.575 179.408 176.870 -0.062 0.000 1.094 195 L CA 1.875 56.679 54.840 -0.060 0.000 0.790 195 L CB -0.881 41.144 42.059 -0.057 0.000 0.932 195 L HN 0.490 nan 8.230 nan 0.000 0.447 196 S N -1.194 114.460 115.700 -0.077 0.000 2.481 196 S HA 0.024 4.493 4.470 -0.001 0.000 0.231 196 S C 1.936 176.483 174.600 -0.089 0.000 0.996 196 S CA 0.639 58.778 58.200 -0.102 0.000 0.942 196 S CB -0.241 62.853 63.200 -0.176 0.000 0.768 196 S HN 0.317 nan 8.310 nan 0.000 0.520 197 A N 2.096 124.877 122.820 -0.065 0.000 1.862 197 A HA 0.651 4.970 4.320 -0.001 0.000 0.211 197 A C 2.403 179.952 177.584 -0.058 0.000 1.220 197 A CA 0.793 52.797 52.037 -0.056 0.000 0.616 197 A CB -1.373 17.614 19.000 -0.021 0.000 0.878 197 A HN 0.651 nan 8.150 nan 0.000 0.453 198 A N -0.202 122.592 122.820 -0.044 0.000 2.070 198 A HA -0.027 4.292 4.320 -0.001 0.000 0.220 198 A C 0.352 177.911 177.584 -0.041 0.000 1.159 198 A CA 1.271 53.285 52.037 -0.038 0.000 0.656 198 A CB -0.532 18.451 19.000 -0.029 0.000 0.800 198 A HN 0.597 nan 8.150 nan 0.000 0.453 199 N N 0.089 118.762 118.700 -0.046 0.000 2.623 199 N HA 0.343 5.083 4.740 -0.001 0.000 0.256 199 N C -2.826 172.653 175.510 -0.053 0.000 1.045 199 N CA -1.250 51.774 53.050 -0.043 0.000 0.863 199 N CB 2.091 40.557 38.487 -0.036 0.000 1.182 199 N HN 0.208 nan 8.380 nan 0.000 0.523 200 P HA 0.028 nan 4.420 nan 0.000 0.312 200 P C -0.254 177.015 177.300 -0.051 0.000 1.307 200 P CA -0.267 62.795 63.100 -0.063 0.000 0.738 200 P CB 0.867 32.525 31.700 -0.071 0.000 1.422 201 E N -0.479 119.693 120.200 -0.045 0.000 2.436 201 E HA -0.059 4.290 4.350 -0.001 0.000 0.262 201 E C 0.269 176.852 176.600 -0.029 0.000 1.063 201 E CA -0.001 56.378 56.400 -0.034 0.000 0.944 201 E CB 0.219 29.904 29.700 -0.026 0.000 0.950 201 E HN 0.149 nan 8.360 nan 0.000 0.444 202 K N 1.169 121.555 120.400 -0.023 0.000 2.315 202 K HA 0.045 4.365 4.320 -0.001 0.000 0.281 202 K C -0.253 176.337 176.600 -0.016 0.000 1.086 202 K CA 0.947 57.222 56.287 -0.019 0.000 1.042 202 K CB -0.508 31.983 32.500 -0.016 0.000 0.949 202 K HN 0.652 nan 8.250 nan 0.000 0.450 203 G N 2.942 111.731 108.800 -0.017 0.000 2.851 203 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.272 203 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.272 203 G C -0.651 174.239 174.900 -0.017 0.000 1.100 203 G CA 0.104 45.195 45.100 -0.015 0.000 1.197 203 G HN 0.699 nan 8.290 nan 0.000 0.561 204 K N -0.431 119.955 120.400 -0.022 0.000 2.642 204 K HA 0.515 4.835 4.320 -0.001 0.000 0.290 204 K C -0.304 176.274 176.600 -0.036 0.000 1.006 204 K CA -0.777 55.494 56.287 -0.027 0.000 0.869 204 K CB 1.152 33.634 32.500 -0.030 0.000 1.499 204 K HN 0.317 nan 8.250 nan 0.000 0.403 205 E N 1.964 122.139 120.200 -0.043 0.000 2.283 205 E HA 0.314 4.664 4.350 -0.001 0.000 0.267 205 E C -0.220 176.331 176.600 -0.082 0.000 1.045 205 E CA -0.815 55.554 56.400 -0.051 0.000 0.884 205 E CB 0.989 30.663 29.700 -0.044 0.000 1.106 205 E HN 0.384 nan 8.360 nan 0.000 0.408 206 M N 1.519 121.072 119.600 -0.078 0.000 2.246 206 M HA -0.041 4.438 4.480 -0.001 0.000 0.327 206 M C 0.223 176.419 176.300 -0.173 0.000 1.090 206 M CA 0.643 55.883 55.300 -0.100 0.000 1.087 206 M CB 0.219 32.778 32.600 -0.068 0.000 1.587 206 M HN 0.205 nan 8.290 nan 0.000 0.444 207 R N 1.073 121.444 120.500 -0.215 0.000 2.457 207 R HA 0.384 4.723 4.340 -0.001 0.000 0.284 207 R C -0.357 175.833 176.300 -0.184 0.000 1.024 207 R CA -0.286 55.580 56.100 -0.390 0.000 1.025 207 R CB 0.923 31.028 30.300 -0.324 0.000 1.063 207 R HN 0.654 nan 8.270 nan 0.000 0.493 208 T N 1.067 115.542 114.554 -0.132 0.000 2.874 208 T HA 0.225 4.575 4.350 -0.001 0.000 0.281 208 T C -1.707 173.055 174.700 0.103 0.000 0.994 208 T CA -1.583 60.545 62.100 0.046 0.000 1.015 208 T CB 0.761 69.709 68.868 0.133 0.000 1.028 208 T HN 0.299 nan 8.240 nan 0.000 0.523 209 P HA -0.153 nan 4.420 nan 0.000 0.216 209 P C 0.869 178.235 177.300 0.110 0.000 1.154 209 P CA 1.196 64.346 63.100 0.084 0.000 0.865 209 P CB -0.098 31.637 31.700 0.058 0.000 0.789 210 D N -2.276 118.194 120.400 0.117 0.000 2.203 210 D HA -0.209 4.431 4.640 -0.001 0.000 0.199 210 D C 1.843 178.201 176.300 0.096 0.000 0.997 210 D CA 1.132 55.188 54.000 0.093 0.000 0.863 210 D CB -0.775 40.073 40.800 0.080 0.000 0.928 210 D HN 0.423 nan 8.370 nan 0.000 0.458 211 H N 0.290 119.393 119.070 0.055 0.000 2.395 211 H HA -0.017 4.539 4.556 -0.001 0.000 0.299 211 H C 1.851 177.252 175.328 0.122 0.000 1.070 211 H CA 1.026 57.116 56.048 0.071 0.000 1.356 211 H CB 0.368 30.156 29.762 0.043 0.000 1.401 211 H HN 0.369 nan 8.280 nan 0.000 0.524 212 E N 0.805 121.146 120.200 0.235 0.000 2.006 212 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 212 E C 1.794 178.546 176.600 0.253 0.000 0.993 212 E CA 0.797 57.344 56.400 0.245 0.000 0.808 212 E CB 0.003 29.802 29.700 0.165 0.000 0.764 212 E HN 0.412 nan 8.360 nan 0.000 0.449 213 D N 0.495 120.981 120.400 0.143 0.000 2.133 213 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 213 D C 2.039 178.402 176.300 0.105 0.000 0.997 213 D CA 1.532 55.587 54.000 0.091 0.000 0.840 213 D CB -0.196 40.624 40.800 0.035 0.000 0.947 213 D HN 0.147 nan 8.370 nan 0.000 0.452 214 T N 0.691 115.303 114.554 0.096 0.000 2.674 214 T HA -0.158 4.191 4.350 -0.001 0.000 0.265 214 T C 1.676 176.438 174.700 0.103 0.000 1.039 214 T CA 0.675 62.811 62.100 0.061 0.000 1.150 214 T CB -0.503 68.364 68.868 -0.002 0.000 0.864 214 T HN 0.114 nan 8.240 nan 0.000 0.427 215 F N 1.295 121.269 119.950 0.040 0.000 2.091 215 F HA -0.126 4.400 4.527 -0.001 0.000 0.299 215 F C 1.808 177.584 175.800 -0.039 0.000 1.103 215 F CA 1.055 59.066 58.000 0.019 0.000 1.228 215 F CB -0.740 38.305 39.000 0.075 0.000 0.984 215 F HN 0.109 nan 8.300 nan 0.000 0.477 216 F N 0.314 120.131 119.950 -0.222 0.000 2.234 216 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 216 F C 2.536 178.192 175.800 -0.241 0.000 1.087 216 F CA 1.380 59.175 58.000 -0.342 0.000 1.340 216 F CB -0.439 38.447 39.000 -0.189 0.000 1.031 216 F HN -0.151 nan 8.300 nan 0.000 0.500 217 R N 0.614 121.082 120.500 -0.053 0.000 2.062 217 R HA -0.128 4.211 4.340 -0.001 0.000 0.231 217 R C 1.960 178.182 176.300 -0.130 0.000 1.136 217 R CA 1.824 57.900 56.100 -0.040 0.000 0.948 217 R CB -0.716 29.588 30.300 0.007 0.000 0.845 217 R HN 0.092 nan 8.270 nan 0.000 0.430 218 D N -0.046 120.262 120.400 -0.153 0.000 2.182 218 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 218 D C 1.715 177.852 176.300 -0.271 0.000 0.986 218 D CA 0.992 54.896 54.000 -0.159 0.000 0.847 218 D CB -0.094 40.651 40.800 -0.091 0.000 0.942 218 D HN 0.125 nan 8.370 nan 0.000 0.467 219 L N -0.532 120.369 121.223 -0.537 0.000 2.127 219 L HA 0.053 4.392 4.340 -0.001 0.000 0.203 219 L C 1.679 178.259 176.870 -0.484 0.000 1.080 219 L CA 1.120 55.571 54.840 -0.648 0.000 0.768 219 L CB 0.363 41.659 42.059 -1.272 0.000 0.924 219 L HN -0.136 nan 8.230 nan 0.000 0.444 220 V N -1.070 118.580 119.914 -0.440 0.000 3.382 220 V HA 0.438 4.557 4.120 -0.001 0.000 0.296 220 V C 1.114 177.177 176.094 -0.051 0.000 1.529 220 V CA 0.547 62.721 62.300 -0.208 0.000 1.048 220 V CB 0.518 32.224 31.823 -0.195 0.000 0.878 220 V HN 0.613 nan 8.190 nan 0.000 0.442 221 G N 0.371 109.144 108.800 -0.045 0.000 2.157 221 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.248 221 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.248 221 G C -0.237 174.760 174.900 0.161 0.000 0.979 221 G CA 0.556 45.675 45.100 0.031 0.000 0.650 221 G HN 0.851 nan 8.290 nan 0.000 0.529 222 Y N -0.137 120.176 120.300 0.022 0.000 2.677 222 Y HA 0.678 5.227 4.550 -0.001 0.000 0.334 222 Y C -1.142 174.847 175.900 0.149 0.000 1.196 222 Y CA -1.017 57.118 58.100 0.059 0.000 1.059 222 Y CB 1.473 39.962 38.460 0.047 0.000 1.315 222 Y HN 0.676 nan 8.280 nan 0.000 0.455 223 S N 4.741 120.101 115.700 -0.567 0.000 2.614 223 S HA 0.582 5.052 4.470 -0.001 0.000 0.275 223 S C -1.165 172.769 174.600 -1.110 0.000 1.161 223 S CA -0.643 57.246 58.200 -0.517 0.000 0.969 223 S CB 0.540 63.648 63.200 -0.154 0.000 1.059 223 S HN 0.826 nan 8.310 nan 0.000 0.482 224 I N 3.706 123.709 120.570 -0.944 0.000 3.418 224 I HA 0.593 4.763 4.170 -0.001 0.000 0.279 224 I C 1.150 177.063 176.117 -0.339 0.000 1.143 224 I CA -0.212 60.705 61.300 -0.638 0.000 0.983 224 I CB 0.545 38.331 38.000 -0.356 0.000 1.558 224 I HN 0.752 nan 8.210 nan 0.000 0.766 225 G N 0.927 109.614 108.800 -0.187 0.000 2.527 225 G HA2 0.209 4.168 3.960 -0.001 0.000 0.248 225 G HA3 0.209 4.168 3.960 -0.001 0.000 0.248 225 G C 0.562 175.370 174.900 -0.153 0.000 1.231 225 G CA -0.060 44.964 45.100 -0.127 0.000 0.838 225 G HN 0.736 nan 8.290 nan 0.000 0.570 226 T N 1.673 116.167 114.554 -0.099 0.000 2.674 226 T HA -0.185 4.164 4.350 -0.001 0.000 0.265 226 T C 2.483 177.164 174.700 -0.033 0.000 1.039 226 T CA 1.700 63.752 62.100 -0.080 0.000 1.150 226 T CB -0.390 68.477 68.868 -0.002 0.000 0.864 226 T HN 0.509 nan 8.240 nan 0.000 0.427 227 L N 0.110 121.339 121.223 0.010 0.000 2.201 227 L HA 0.225 4.564 4.340 -0.001 0.000 0.212 227 L C 2.593 179.445 176.870 -0.030 0.000 1.105 227 L CA 1.457 56.322 54.840 0.042 0.000 0.775 227 L CB -1.317 40.742 42.059 0.001 0.000 0.913 227 L HN 0.234 nan 8.230 nan 0.000 0.440 228 G N 1.016 109.765 108.800 -0.085 0.000 2.446 228 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 228 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 228 G C 1.546 176.334 174.900 -0.187 0.000 1.168 228 G CA 0.918 45.949 45.100 -0.116 0.000 0.771 228 G HN 0.331 nan 8.290 nan 0.000 0.551 229 I N 0.854 121.236 120.570 -0.312 0.000 2.493 229 I HA -0.067 4.102 4.170 -0.001 0.000 0.254 229 I C 2.243 178.076 176.117 -0.473 0.000 1.160 229 I CA 1.261 62.304 61.300 -0.429 0.000 1.445 229 I CB -0.721 36.931 38.000 -0.579 0.000 1.086 229 I HN 0.288 nan 8.210 nan 0.000 0.433 230 H N -0.096 118.799 119.070 -0.291 0.000 2.428 230 H HA 0.026 4.581 4.556 -0.001 0.000 0.296 230 H C 2.230 177.445 175.328 -0.188 0.000 1.062 230 H CA 0.932 56.839 56.048 -0.235 0.000 1.350 230 H CB 0.099 29.747 29.762 -0.190 0.000 1.403 230 H HN 0.211 nan 8.280 nan 0.000 0.533 231 R N 0.065 120.512 120.500 -0.090 0.000 2.090 231 R HA -0.074 4.265 4.340 -0.001 0.000 0.228 231 R C 1.975 178.200 176.300 -0.126 0.000 1.110 231 R CA 0.793 56.822 56.100 -0.118 0.000 0.973 231 R CB -0.303 29.930 30.300 -0.112 0.000 0.869 231 R HN 0.223 nan 8.270 nan 0.000 0.440 232 L N 0.853 121.996 121.223 -0.134 0.000 2.083 232 L HA -0.020 4.319 4.340 -0.001 0.000 0.209 232 L C 2.074 178.868 176.870 -0.127 0.000 1.083 232 L CA 1.971 56.735 54.840 -0.127 0.000 0.752 232 L CB -0.958 41.022 42.059 -0.133 0.000 0.899 232 L HN 0.141 nan 8.230 nan 0.000 0.433 233 G N -0.231 108.492 108.800 -0.129 0.000 2.480 233 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.216 233 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.216 233 G C 1.677 176.515 174.900 -0.105 0.000 1.200 233 G CA 1.010 46.053 45.100 -0.096 0.000 0.782 233 G HN 0.444 nan 8.290 nan 0.000 0.554 234 L N -0.223 120.935 121.223 -0.108 0.000 2.081 234 L HA -0.059 4.281 4.340 -0.001 0.000 0.212 234 L C 2.729 179.491 176.870 -0.180 0.000 1.080 234 L CA 0.849 55.613 54.840 -0.127 0.000 0.754 234 L CB -0.128 41.856 42.059 -0.125 0.000 0.893 234 L HN 0.144 nan 8.230 nan 0.000 0.433 235 L N -0.553 120.562 121.223 -0.181 0.000 2.023 235 L HA -0.204 4.136 4.340 -0.001 0.000 0.205 235 L C 2.503 179.194 176.870 -0.298 0.000 1.073 235 L CA 1.703 56.406 54.840 -0.227 0.000 0.745 235 L CB -0.879 41.069 42.059 -0.185 0.000 0.900 235 L HN 0.340 nan 8.230 nan 0.000 0.435 236 L N -0.465 120.608 121.223 -0.251 0.000 1.989 236 L HA -0.256 4.083 4.340 -0.001 0.000 0.211 236 L C 2.805 179.486 176.870 -0.315 0.000 1.071 236 L CA 1.728 56.394 54.840 -0.290 0.000 0.749 236 L CB -0.724 41.266 42.059 -0.115 0.000 0.890 236 L HN 0.367 nan 8.230 nan 0.000 0.431 237 S N 0.283 115.849 115.700 -0.224 0.000 2.351 237 S HA -0.214 4.256 4.470 -0.001 0.000 0.220 237 S C 1.890 176.352 174.600 -0.231 0.000 1.035 237 S CA 1.122 59.187 58.200 -0.224 0.000 1.031 237 S CB -0.941 62.189 63.200 -0.117 0.000 0.928 237 S HN 0.180 nan 8.310 nan 0.000 0.433 238 L N 2.632 123.719 121.223 -0.226 0.000 2.265 238 L HA -0.035 4.304 4.340 -0.001 0.000 0.215 238 L C 2.909 179.720 176.870 -0.098 0.000 1.117 238 L CA 1.562 56.267 54.840 -0.223 0.000 0.782 238 L CB -0.927 40.769 42.059 -0.606 0.000 0.914 238 L HN 0.670 nan 8.230 nan 0.000 0.441 239 S N -1.482 114.075 115.700 -0.238 0.000 2.406 239 S HA -0.013 4.457 4.470 -0.001 0.000 0.224 239 S C 2.211 176.834 174.600 0.038 0.000 1.030 239 S CA 0.465 58.568 58.200 -0.162 0.000 0.958 239 S CB -0.588 62.204 63.200 -0.681 0.000 0.811 239 S HN 0.284 nan 8.310 nan 0.000 0.489 240 A N 1.904 124.600 122.820 -0.207 0.000 1.873 240 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 240 A C 2.423 179.974 177.584 -0.055 0.000 1.193 240 A CA 2.049 53.972 52.037 -0.189 0.000 0.629 240 A CB -1.329 17.122 19.000 -0.915 0.000 0.826 240 A HN 0.454 nan 8.150 nan 0.000 0.447 241 V N -1.335 118.529 119.914 -0.083 0.000 2.427 241 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 241 V C 2.245 178.461 176.094 0.204 0.000 1.051 241 V CA 1.960 64.337 62.300 0.127 0.000 1.048 241 V CB -0.920 30.983 31.823 0.134 0.000 0.666 241 V HN 0.634 nan 8.190 nan 0.000 0.456 242 F N 0.572 120.594 119.950 0.121 0.000 2.069 242 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 242 F C 2.038 177.793 175.800 -0.075 0.000 1.113 242 F CA 1.880 59.885 58.000 0.008 0.000 1.214 242 F CB -0.458 38.567 39.000 0.042 0.000 0.978 242 F HN 0.143 nan 8.300 nan 0.000 0.474 243 F N 0.397 120.456 119.950 0.181 0.000 2.269 243 F HA -0.183 4.343 4.527 -0.001 0.000 0.301 243 F C 2.615 178.402 175.800 -0.021 0.000 1.082 243 F CA 1.524 59.559 58.000 0.059 0.000 1.360 243 F CB -0.889 38.238 39.000 0.213 0.000 1.041 243 F HN -0.063 nan 8.300 nan 0.000 0.512 244 S N -0.027 115.799 115.700 0.210 0.000 2.356 244 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 244 S C 2.407 177.046 174.600 0.065 0.000 1.032 244 S CA 1.086 59.401 58.200 0.192 0.000 1.005 244 S CB -0.763 62.614 63.200 0.294 0.000 0.867 244 S HN 0.387 nan 8.310 nan 0.000 0.449 245 A N 1.283 124.075 122.820 -0.047 0.000 1.877 245 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 245 A C 2.167 179.619 177.584 -0.219 0.000 1.186 245 A CA 1.457 53.420 52.037 -0.123 0.000 0.620 245 A CB -0.821 18.045 19.000 -0.223 0.000 0.822 245 A HN 0.401 nan 8.150 nan 0.000 0.443 246 L N 0.464 121.431 121.223 -0.426 0.000 2.046 246 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 246 L C 2.843 179.592 176.870 -0.202 0.000 1.077 246 L CA 2.388 56.987 54.840 -0.402 0.000 0.747 246 L CB -0.599 41.102 42.059 -0.596 0.000 0.896 246 L HN 0.702 nan 8.230 nan 0.000 0.432 247 C N -1.399 117.822 119.300 -0.131 0.000 2.411 247 C HA -0.152 4.307 4.460 -0.001 0.000 0.279 247 C C 2.560 177.542 174.990 -0.015 0.000 1.288 247 C CA 0.518 59.462 59.018 -0.124 0.000 1.764 247 C CB -0.964 26.705 27.740 -0.119 0.000 1.974 247 C HN 0.557 nan 8.230 nan 0.000 0.498 248 M N 0.927 120.570 119.600 0.071 0.000 2.098 248 M HA 0.102 4.582 4.480 -0.001 0.000 0.262 248 M C 2.285 178.628 176.300 0.071 0.000 1.072 248 M CA 1.299 56.686 55.300 0.145 0.000 1.133 248 M CB -1.340 31.367 32.600 0.178 0.000 1.344 248 M HN 0.506 nan 8.290 nan 0.000 0.414 249 I N 0.418 120.996 120.570 0.013 0.000 2.567 249 I HA -0.274 3.895 4.170 -0.001 0.000 0.257 249 I C 1.889 177.972 176.117 -0.056 0.000 1.184 249 I CA 0.731 62.024 61.300 -0.011 0.000 1.451 249 I CB 0.133 38.103 38.000 -0.049 0.000 1.089 249 I HN 0.107 nan 8.210 nan 0.000 0.441 250 I N 0.326 120.855 120.570 -0.067 0.000 2.286 250 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 250 I C 2.491 178.557 176.117 -0.085 0.000 1.104 250 I CA 1.261 62.514 61.300 -0.079 0.000 1.397 250 I CB -1.646 36.303 38.000 -0.084 0.000 1.072 250 I HN 0.187 nan 8.210 nan 0.000 0.417 251 T N 0.858 115.399 114.554 -0.023 0.000 2.555 251 T HA -0.170 4.180 4.350 -0.001 0.000 0.264 251 T C 1.790 176.300 174.700 -0.318 0.000 1.083 251 T CA 2.051 64.090 62.100 -0.101 0.000 1.179 251 T CB -0.794 68.105 68.868 0.051 0.000 0.863 251 T HN 0.495 nan 8.240 nan 0.000 0.412 252 G N 0.076 108.757 108.800 -0.199 0.000 2.509 252 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.218 252 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.218 252 G C 1.452 176.109 174.900 -0.406 0.000 1.124 252 G CA 1.439 46.405 45.100 -0.223 0.000 0.776 252 G HN 0.564 nan 8.290 nan 0.000 0.547 253 T N 0.263 114.570 114.554 -0.412 0.000 3.034 253 T HA 0.133 4.482 4.350 -0.001 0.000 0.248 253 T C 1.930 176.262 174.700 -0.614 0.000 1.040 253 T CA 0.880 62.741 62.100 -0.398 0.000 1.107 253 T CB 0.144 68.910 68.868 -0.170 0.000 0.932 253 T HN 0.467 nan 8.240 nan 0.000 0.474 254 I N -4.386 115.842 120.570 -0.569 0.000 4.439 254 I HA 0.475 4.645 4.170 -0.001 0.000 0.331 254 I C -0.165 175.737 176.117 -0.358 0.000 1.345 254 I CA -0.826 60.246 61.300 -0.379 0.000 1.193 254 I CB 0.853 38.802 38.000 -0.085 0.000 1.221 254 I HN 0.114 nan 8.210 nan 0.000 0.429 255 W N 1.775 122.579 121.300 -0.826 0.000 2.563 255 W HA 0.362 5.022 4.660 -0.001 0.000 0.301 255 W C -1.115 174.945 176.519 -0.765 0.000 1.006 255 W CA -0.740 56.146 57.345 -0.765 0.000 1.382 255 W CB 1.493 30.243 29.460 -1.184 0.000 1.262 255 W HN 0.007 nan 8.180 nan 0.000 0.403 256 F N 1.274 120.857 119.950 -0.613 0.000 2.754 256 F HA 0.052 4.578 4.527 -0.001 0.000 0.297 256 F C 1.270 176.799 175.800 -0.452 0.000 1.122 256 F CA 0.366 58.135 58.000 -0.385 0.000 1.400 256 F CB -0.017 38.818 39.000 -0.275 0.000 1.117 256 F HN -0.075 nan 8.300 nan 0.000 0.587 257 D N -0.382 119.515 120.400 -0.839 0.000 2.539 257 D HA 0.068 4.708 4.640 -0.001 0.000 0.276 257 D C -0.188 176.026 176.300 -0.144 0.000 1.206 257 D CA -0.549 53.148 54.000 -0.506 0.000 1.081 257 D CB 0.132 40.546 40.800 -0.643 0.000 1.142 257 D HN -0.016 nan 8.370 nan 0.000 0.595 258 Q N -0.149 119.718 119.800 0.110 0.000 2.293 258 Q HA 0.021 4.360 4.340 -0.001 0.000 0.263 258 Q C 0.380 176.716 176.000 0.560 0.000 1.002 258 Q CA -0.242 55.744 55.803 0.305 0.000 0.910 258 Q CB 0.351 29.212 28.738 0.203 0.000 1.185 258 Q HN 0.470 nan 8.270 nan 0.000 0.401 259 W N 2.977 124.635 121.300 0.597 0.000 2.313 259 W HA -0.273 4.386 4.660 -0.001 0.000 0.293 259 W C 1.884 178.614 176.519 0.351 0.000 1.216 259 W CA 0.876 58.480 57.345 0.432 0.000 1.223 259 W CB 0.104 29.671 29.460 0.178 0.000 1.138 259 W HN 0.596 nan 8.180 nan 0.000 0.535 260 V N 0.764 120.956 119.914 0.464 0.000 2.688 260 V HA -0.249 3.871 4.120 -0.001 0.000 0.256 260 V C 1.295 177.691 176.094 0.503 0.000 1.084 260 V CA 2.208 64.693 62.300 0.308 0.000 1.103 260 V CB -0.462 31.227 31.823 -0.223 0.000 0.688 260 V HN 0.078 nan 8.190 nan 0.000 0.480 261 D N -1.035 119.687 120.400 0.537 0.000 2.363 261 D HA -0.115 4.525 4.640 -0.001 0.000 0.226 261 D C 1.550 178.218 176.300 0.612 0.000 1.020 261 D CA 0.533 54.857 54.000 0.541 0.000 0.892 261 D CB -0.153 40.944 40.800 0.495 0.000 0.900 261 D HN 0.788 nan 8.370 nan 0.000 0.531 262 W N 0.753 122.186 121.300 0.223 0.000 2.381 262 W HA -0.220 4.439 4.660 -0.001 0.000 0.321 262 W C 1.250 177.923 176.519 0.257 0.000 1.196 262 W CA 0.732 57.958 57.345 -0.199 0.000 1.304 262 W CB -0.878 28.194 29.460 -0.646 0.000 1.166 262 W HN 0.011 nan 8.180 nan 0.000 0.473 263 W N 1.299 122.966 121.300 0.612 0.000 2.389 263 W HA -0.246 4.413 4.660 -0.001 0.000 0.267 263 W C 2.387 179.021 176.519 0.192 0.000 1.219 263 W CA 1.158 58.761 57.345 0.430 0.000 1.189 263 W CB -0.806 28.912 29.460 0.430 0.000 1.129 263 W HN 0.074 nan 8.180 nan 0.000 0.581 264 Q N 0.189 120.225 119.800 0.393 0.000 2.226 264 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 264 Q C 2.122 178.211 176.000 0.148 0.000 0.975 264 Q CA 1.873 57.819 55.803 0.238 0.000 0.866 264 Q CB -0.970 27.901 28.738 0.222 0.000 0.915 264 Q HN 0.638 nan 8.270 nan 0.000 0.440 265 W N -1.079 120.209 121.300 -0.021 0.000 2.308 265 W HA -0.245 4.414 4.660 -0.001 0.000 0.301 265 W C 1.428 177.981 176.519 0.056 0.000 1.220 265 W CA 0.947 58.232 57.345 -0.099 0.000 1.240 265 W CB -1.386 27.825 29.460 -0.416 0.000 1.142 265 W HN 0.356 nan 8.180 nan 0.000 0.521 266 W N 2.048 122.787 121.300 -0.936 0.000 2.494 266 W HA -0.079 4.581 4.660 -0.001 0.000 0.286 266 W C 2.039 178.346 176.519 -0.352 0.000 1.218 266 W CA 1.646 58.457 57.345 -0.889 0.000 1.313 266 W CB -0.351 28.513 29.460 -0.993 0.000 1.105 266 W HN -0.260 nan 8.180 nan 0.000 0.561 267 V N 1.211 121.049 119.914 -0.127 0.000 2.594 267 V HA -0.169 3.950 4.120 -0.001 0.000 0.253 267 V C 0.808 176.803 176.094 -0.164 0.000 1.069 267 V CA 1.554 63.784 62.300 -0.117 0.000 1.082 267 V CB -0.858 30.985 31.823 0.032 0.000 0.680 267 V HN -0.056 nan 8.190 nan 0.000 0.469 268 K N -0.235 120.081 120.400 -0.139 0.000 2.156 268 K HA 0.611 4.931 4.320 -0.001 0.000 0.271 268 K C -0.394 176.122 176.600 -0.140 0.000 0.995 268 K CA -0.504 55.720 56.287 -0.106 0.000 0.890 268 K CB 1.395 33.875 32.500 -0.034 0.000 1.073 268 K HN 0.113 nan 8.250 nan 0.000 0.454 269 L N 2.660 123.816 121.223 -0.112 0.000 3.218 269 L HA -0.101 4.239 4.340 -0.001 0.000 0.513 269 L C -2.035 174.761 176.870 -0.122 0.000 1.283 269 L CA -0.751 54.028 54.840 -0.102 0.000 0.916 269 L CB -1.172 40.826 42.059 -0.101 0.000 1.929 269 L HN 0.704 nan 8.230 nan 0.000 0.678 270 P HA 0.000 nan 4.420 nan 0.000 0.216 270 P CA 0.000 63.057 63.100 -0.072 0.000 0.800 270 P CB 0.000 31.662 31.700 -0.063 0.000 0.726