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 1z8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 S N 0.605 116.307 115.700 0.003 0.000 2.496 2 S HA 0.188 4.677 4.470 0.031 0.000 0.224 2 S C 0.742 175.366 174.600 0.039 0.000 0.996 2 S CA 0.486 58.693 58.200 0.012 0.000 0.927 2 S CB -0.051 63.050 63.200 -0.166 0.000 0.774 2 S HN 0.704 nan 8.310 nan 0.000 0.524 3 R N -0.098 120.403 120.500 0.002 0.000 2.807 3 R HA 0.656 5.015 4.340 0.031 0.000 0.276 3 R C -1.450 174.826 176.300 -0.040 0.000 0.979 3 R CA -0.720 55.362 56.100 -0.029 0.000 0.928 3 R CB 1.940 32.218 30.300 -0.036 0.000 1.191 3 R HN 0.266 nan 8.270 nan 0.000 0.471 4 I N 2.273 122.799 120.570 -0.073 0.000 2.441 4 I HA 0.248 4.437 4.170 0.031 0.000 0.295 4 I C -0.966 175.107 176.117 -0.073 0.000 0.994 4 I CA -1.259 60.000 61.300 -0.069 0.000 1.144 4 I CB 1.530 39.484 38.000 -0.076 0.000 1.314 4 I HN 0.414 nan 8.210 nan 0.000 0.445 5 L N 8.243 129.437 121.223 -0.048 0.000 2.319 5 L HA 0.394 4.753 4.340 0.031 0.000 0.280 5 L C -0.859 175.991 176.870 -0.033 0.000 1.099 5 L CA 0.284 55.104 54.840 -0.033 0.000 0.828 5 L CB 0.535 42.580 42.059 -0.023 0.000 1.150 5 L HN 0.489 nan 8.230 nan 0.000 0.442 6 L N 4.562 125.773 121.223 -0.019 0.000 2.439 6 L HA 0.322 4.680 4.340 0.031 0.000 0.259 6 L C 1.420 178.292 176.870 0.004 0.000 1.129 6 L CA -0.251 54.586 54.840 -0.005 0.000 0.803 6 L CB 0.695 42.770 42.059 0.028 0.000 1.161 6 L HN 0.787 nan 8.230 nan 0.000 0.462 7 N N 0.145 118.849 118.700 0.008 0.000 2.521 7 N HA -0.139 4.620 4.740 0.031 0.000 0.188 7 N C 0.577 176.103 175.510 0.027 0.000 1.146 7 N CA 0.304 53.363 53.050 0.014 0.000 0.893 7 N CB -0.158 38.336 38.487 0.011 0.000 0.975 7 N HN 0.682 nan 8.380 nan 0.000 0.451 8 N N 0.076 118.789 118.700 0.022 0.000 2.280 8 N HA 0.084 4.843 4.740 0.031 0.000 0.192 8 N C 1.151 176.661 175.510 -0.001 0.000 1.109 8 N CA 0.598 53.650 53.050 0.004 0.000 0.855 8 N CB 0.157 38.629 38.487 -0.025 0.000 0.974 8 N HN 0.342 nan 8.380 nan 0.000 0.482 9 G N -0.971 107.834 108.800 0.008 0.000 2.176 9 G HA2 -0.192 3.786 3.960 0.031 0.000 0.253 9 G HA3 -0.192 3.786 3.960 0.031 0.000 0.253 9 G C 0.201 175.108 174.900 0.012 0.000 0.979 9 G CA 0.279 45.382 45.100 0.004 0.000 0.641 9 G HN 0.839 nan 8.290 nan 0.000 0.530 10 A N -0.219 122.619 122.820 0.031 0.000 2.282 10 A HA 0.786 5.125 4.320 0.031 0.000 0.319 10 A C 0.268 177.892 177.584 0.068 0.000 1.121 10 A CA -0.248 51.829 52.037 0.066 0.000 0.836 10 A CB 0.798 19.868 19.000 0.117 0.000 1.146 10 A HN 0.323 nan 8.150 nan 0.000 0.494 11 K N 0.653 121.096 120.400 0.072 0.000 2.159 11 K HA 0.520 4.859 4.320 0.031 0.000 0.266 11 K C -0.886 175.674 176.600 -0.067 0.000 0.975 11 K CA -0.124 56.164 56.287 0.002 0.000 0.865 11 K CB 1.866 34.369 32.500 0.004 0.000 1.087 11 K HN 0.755 nan 8.250 nan 0.000 0.446 12 M N 4.166 123.590 119.600 -0.293 0.000 2.243 12 M HA 0.352 4.850 4.480 0.031 0.000 0.324 12 M C -2.578 173.454 176.300 -0.448 0.000 1.031 12 M CA -2.130 52.681 55.300 -0.815 0.000 0.949 12 M CB 1.827 33.859 32.600 -0.946 0.000 1.615 12 M HN 0.203 nan 8.290 nan 0.000 0.430 13 P HA -0.027 nan 4.420 nan 0.000 0.267 13 P C 0.675 178.017 177.300 0.070 0.000 1.205 13 P CA -0.239 62.847 63.100 -0.022 0.000 0.765 13 P CB 0.146 31.933 31.700 0.145 0.000 0.828 14 I N 2.547 123.171 120.570 0.089 0.000 2.830 14 I HA 0.028 4.217 4.170 0.031 0.000 0.263 14 I C 0.033 176.224 176.117 0.123 0.000 1.230 14 I CA 1.286 62.634 61.300 0.080 0.000 1.480 14 I CB -0.991 37.025 38.000 0.027 0.000 1.095 14 I HN 0.129 nan 8.210 nan 0.000 0.455 15 L N 1.905 123.244 121.223 0.194 0.000 2.333 15 L HA 0.875 5.234 4.340 0.031 0.000 0.280 15 L C -0.061 176.935 176.870 0.210 0.000 1.004 15 L CA -0.191 54.739 54.840 0.150 0.000 0.820 15 L CB 1.245 43.350 42.059 0.077 0.000 1.247 15 L HN 0.210 nan 8.230 nan 0.000 0.416 16 G N 3.622 112.434 108.800 0.021 0.000 2.658 16 G HA2 0.550 4.529 3.960 0.031 0.000 0.292 16 G HA3 0.550 4.529 3.960 0.031 0.000 0.292 16 G C -2.005 172.976 174.900 0.135 0.000 1.320 16 G CA -0.746 44.242 45.100 -0.187 0.000 0.933 16 G HN 0.598 nan 8.290 nan 0.000 0.476 17 L N 1.388 122.676 121.223 0.109 0.000 2.264 17 L HA 0.705 5.064 4.340 0.031 0.000 0.289 17 L C 0.818 177.696 176.870 0.014 0.000 1.044 17 L CA -0.220 54.625 54.840 0.010 0.000 0.807 17 L CB 0.869 42.782 42.059 -0.245 0.000 1.192 17 L HN 0.644 nan 8.230 nan 0.000 0.425 18 G N 1.932 110.762 108.800 0.050 0.000 2.507 18 G HA2 0.425 4.404 3.960 0.031 0.000 0.271 18 G HA3 0.425 4.404 3.960 0.031 0.000 0.271 18 G C 0.397 175.334 174.900 0.061 0.000 1.189 18 G CA 0.302 45.455 45.100 0.089 0.000 0.859 18 G HN 0.801 nan 8.290 nan 0.000 0.542 19 T N -3.035 111.581 114.554 0.103 0.000 3.087 19 T HA 0.055 4.424 4.350 0.031 0.000 0.283 19 T C 0.081 174.758 174.700 -0.039 0.000 0.956 19 T CA -0.512 61.634 62.100 0.076 0.000 0.894 19 T CB -0.117 68.851 68.868 0.166 0.000 1.160 19 T HN 0.446 nan 8.240 nan 0.000 0.532 20 W N 4.018 124.996 121.300 -0.537 0.000 2.308 20 W HA 0.428 5.109 4.660 0.035 0.000 0.324 20 W C 0.543 176.827 176.519 -0.393 0.000 1.387 20 W CA -0.318 56.462 57.345 -0.942 0.000 1.250 20 W CB 0.037 28.893 29.460 -1.007 0.000 1.257 20 W HN 0.450 nan 8.180 nan 0.000 0.554 21 K N 2.075 122.192 120.400 -0.472 0.000 3.553 21 K HA -0.190 4.148 4.320 0.031 0.000 0.303 21 K C 0.277 176.732 176.600 -0.243 0.000 1.327 21 K CA 1.023 57.025 56.287 -0.475 0.000 0.983 21 K CB -1.904 30.132 32.500 -0.773 0.000 1.275 21 K HN 0.357 nan 8.250 nan 0.000 0.453 22 S N 2.518 118.128 115.700 -0.149 0.000 2.465 22 S HA 0.200 4.689 4.470 0.031 0.000 0.280 22 S C -2.131 172.440 174.600 -0.049 0.000 1.232 22 S CA -0.818 57.330 58.200 -0.086 0.000 1.066 22 S CB 0.540 63.712 63.200 -0.046 0.000 0.929 22 S HN 0.003 nan 8.310 nan 0.000 0.494 23 P HA 0.111 nan 4.420 nan 0.000 0.269 23 P C -1.706 175.590 177.300 -0.007 0.000 1.209 23 P CA -1.339 61.744 63.100 -0.028 0.000 0.776 23 P CB 0.138 31.817 31.700 -0.036 0.000 0.876 24 P HA -0.132 nan 4.420 nan 0.000 0.218 24 P C 1.269 178.574 177.300 0.008 0.000 1.149 24 P CA 1.684 64.795 63.100 0.018 0.000 0.817 24 P CB -0.336 31.381 31.700 0.027 0.000 0.785 25 G N -0.710 108.091 108.800 0.001 0.000 2.920 25 G HA2 -0.104 3.875 3.960 0.031 0.000 0.208 25 G HA3 -0.104 3.875 3.960 0.031 0.000 0.208 25 G C 1.337 176.231 174.900 -0.009 0.000 1.159 25 G CA 0.162 45.260 45.100 -0.003 0.000 0.784 25 G HN 0.336 nan 8.290 nan 0.000 0.535 26 Q N -1.141 118.651 119.800 -0.013 0.000 2.245 26 Q HA 0.226 4.585 4.340 0.031 0.000 0.250 26 Q C 2.103 178.090 176.000 -0.022 0.000 0.830 26 Q CA -0.148 55.643 55.803 -0.020 0.000 0.950 26 Q CB 0.776 29.497 28.738 -0.029 0.000 1.124 26 Q HN 0.245 nan 8.270 nan 0.000 0.502 27 V N 0.549 120.454 119.914 -0.015 0.000 2.719 27 V HA -0.169 3.969 4.120 0.031 0.000 0.252 27 V C 1.772 177.857 176.094 -0.015 0.000 1.065 27 V CA 2.064 64.356 62.300 -0.014 0.000 1.086 27 V CB -0.051 31.774 31.823 0.004 0.000 0.700 27 V HN 0.379 nan 8.190 nan 0.000 0.467 28 T N 0.078 114.626 114.554 -0.009 0.000 2.708 28 T HA -0.203 4.166 4.350 0.031 0.000 0.266 28 T C 1.795 176.483 174.700 -0.020 0.000 1.037 28 T CA 1.909 64.003 62.100 -0.010 0.000 1.146 28 T CB -0.228 68.637 68.868 -0.005 0.000 0.865 28 T HN 0.536 nan 8.240 nan 0.000 0.435 29 E N 1.414 121.602 120.200 -0.021 0.000 2.110 29 E HA -0.032 4.337 4.350 0.031 0.000 0.193 29 E C 2.184 178.759 176.600 -0.041 0.000 0.988 29 E CA 1.280 57.664 56.400 -0.026 0.000 0.804 29 E CB -0.575 29.112 29.700 -0.022 0.000 0.745 29 E HN 0.439 nan 8.360 nan 0.000 0.458 30 A N -0.100 122.691 122.820 -0.049 0.000 1.877 30 A HA -0.152 4.187 4.320 0.031 0.000 0.216 30 A C 2.489 180.009 177.584 -0.107 0.000 1.186 30 A CA 1.753 53.745 52.037 -0.076 0.000 0.620 30 A CB -0.751 18.204 19.000 -0.075 0.000 0.822 30 A HN 0.200 nan 8.150 nan 0.000 0.443 31 V N -0.017 119.847 119.914 -0.082 0.000 2.453 31 V HA -0.232 3.906 4.120 0.031 0.000 0.247 31 V C 2.403 178.453 176.094 -0.073 0.000 1.048 31 V CA 2.198 64.445 62.300 -0.088 0.000 1.049 31 V CB -0.666 31.130 31.823 -0.044 0.000 0.672 31 V HN 0.531 nan 8.190 nan 0.000 0.457 32 K N -0.132 120.238 120.400 -0.050 0.000 2.032 32 K HA -0.158 4.181 4.320 0.031 0.000 0.209 32 K C 2.102 178.675 176.600 -0.045 0.000 1.048 32 K CA 1.581 57.845 56.287 -0.038 0.000 0.927 32 K CB -0.484 32.000 32.500 -0.026 0.000 0.712 32 K HN 0.307 nan 8.250 nan 0.000 0.441 33 V N 1.396 121.278 119.914 -0.054 0.000 2.295 33 V HA -0.287 3.852 4.120 0.031 0.000 0.246 33 V C 2.363 178.418 176.094 -0.065 0.000 1.049 33 V CA 2.057 64.329 62.300 -0.048 0.000 1.024 33 V CB -0.740 31.056 31.823 -0.044 0.000 0.648 33 V HN 0.397 nan 8.190 nan 0.000 0.447 34 A N -0.035 122.696 122.820 -0.147 0.000 1.883 34 A HA -0.228 4.111 4.320 0.031 0.000 0.217 34 A C 2.184 179.742 177.584 -0.043 0.000 1.186 34 A CA 2.238 54.124 52.037 -0.251 0.000 0.624 34 A CB -0.606 18.026 19.000 -0.613 0.000 0.822 34 A HN 0.511 nan 8.150 nan 0.000 0.444 35 I N -0.233 120.309 120.570 -0.048 0.000 2.226 35 I HA -0.237 3.951 4.170 0.031 0.000 0.245 35 I C 1.829 177.928 176.117 -0.030 0.000 1.100 35 I CA 1.483 62.775 61.300 -0.013 0.000 1.374 35 I CB -0.496 37.500 38.000 -0.007 0.000 1.057 35 I HN 0.251 nan 8.210 nan 0.000 0.413 36 D N 0.414 120.796 120.400 -0.029 0.000 2.149 36 D HA -0.138 4.520 4.640 0.031 0.000 0.198 36 D C 2.018 178.297 176.300 -0.035 0.000 0.990 36 D CA 1.567 55.552 54.000 -0.024 0.000 0.839 36 D CB -0.129 40.662 40.800 -0.015 0.000 0.948 36 D HN 0.375 nan 8.370 nan 0.000 0.460 37 V N -3.839 116.049 119.914 -0.044 0.000 3.647 37 V HA 0.568 4.707 4.120 0.031 0.000 0.279 37 V C 1.316 177.238 176.094 -0.286 0.000 1.314 37 V CA 0.800 63.060 62.300 -0.067 0.000 1.125 37 V CB 0.396 32.232 31.823 0.022 0.000 0.907 37 V HN 0.226 nan 8.190 nan 0.000 0.434 38 G N -1.144 107.441 108.800 -0.359 0.000 2.296 38 G HA2 -0.197 3.782 3.960 0.031 0.000 0.188 38 G HA3 -0.197 3.782 3.960 0.031 0.000 0.188 38 G C -0.221 174.251 174.900 -0.713 0.000 1.000 38 G CA -0.131 44.621 45.100 -0.581 0.000 0.672 38 G HN 0.482 nan 8.290 nan 0.000 0.483 39 Y N 1.225 121.065 120.300 -0.767 0.000 2.597 39 Y HA 0.498 5.067 4.550 0.031 0.000 0.336 39 Y C 1.754 177.622 175.900 -0.054 0.000 1.216 39 Y CA 0.303 58.224 58.100 -0.298 0.000 1.463 39 Y CB 0.622 39.003 38.460 -0.132 0.000 1.303 39 Y HN 0.005 nan 8.280 nan 0.000 0.576 40 R N 1.045 121.699 120.500 0.258 0.000 2.531 40 R HA 0.079 4.437 4.340 0.031 0.000 0.316 40 R C -0.687 175.818 176.300 0.341 0.000 0.955 40 R CA -0.056 56.184 56.100 0.233 0.000 1.120 40 R CB 0.112 30.523 30.300 0.185 0.000 1.361 40 R HN 0.791 nan 8.270 nan 0.000 0.534 41 H N 0.452 119.683 119.070 0.268 0.000 2.689 41 H HA 0.415 4.989 4.556 0.031 0.000 0.346 41 H C -1.041 174.443 175.328 0.261 0.000 1.037 41 H CA -0.663 55.559 56.048 0.288 0.000 1.234 41 H CB 1.317 31.228 29.762 0.249 0.000 1.572 41 H HN -0.193 nan 8.280 nan 0.000 0.524 42 I N 4.249 125.076 120.570 0.428 0.000 2.465 42 I HA 0.121 4.310 4.170 0.031 0.000 0.291 42 I C -0.379 175.913 176.117 0.292 0.000 1.014 42 I CA -0.578 60.857 61.300 0.225 0.000 1.093 42 I CB 1.450 39.535 38.000 0.141 0.000 1.267 42 I HN 0.730 nan 8.210 nan 0.000 0.431 43 D N 5.140 125.656 120.400 0.194 0.000 2.274 43 D HA 0.529 5.188 4.640 0.031 0.000 0.239 43 D C -0.866 175.575 176.300 0.235 0.000 1.104 43 D CA 0.120 54.261 54.000 0.235 0.000 0.840 43 D CB 0.956 41.880 40.800 0.206 0.000 1.100 43 D HN 0.519 nan 8.370 nan 0.000 0.477 44 C N 2.821 122.234 119.300 0.189 0.000 2.913 44 C HA 1.043 5.521 4.460 0.031 0.000 0.322 44 C C -0.404 174.539 174.990 -0.078 0.000 1.292 44 C CA -0.600 58.513 59.018 0.158 0.000 1.649 44 C CB 1.004 28.808 27.740 0.108 0.000 2.139 44 C HN 0.798 nan 8.230 nan 0.000 0.475 45 A N -0.747 121.896 122.820 -0.295 0.000 2.594 45 A HA 0.584 4.923 4.320 0.031 0.000 0.296 45 A C -0.060 177.364 177.584 -0.266 0.000 1.061 45 A CA -0.260 51.480 52.037 -0.494 0.000 0.689 45 A CB 0.219 18.529 19.000 -1.149 0.000 1.280 45 A HN 1.075 nan 8.150 nan 0.000 0.406 46 H N 1.421 120.395 119.070 -0.161 0.000 2.387 46 H HA -0.120 4.455 4.556 0.031 0.000 0.299 46 H C 1.592 176.803 175.328 -0.196 0.000 1.099 46 H CA 3.112 59.103 56.048 -0.095 0.000 1.315 46 H CB 0.307 30.045 29.762 -0.040 0.000 1.380 46 H HN 0.459 nan 8.280 nan 0.000 0.513 47 V N 0.205 119.826 119.914 -0.488 0.000 2.913 47 V HA -0.203 3.936 4.120 0.031 0.000 0.260 47 V C 1.225 177.179 176.094 -0.234 0.000 1.098 47 V CA 1.286 63.064 62.300 -0.870 0.000 1.121 47 V CB -0.784 30.211 31.823 -1.379 0.000 0.714 47 V HN 0.514 nan 8.190 nan 0.000 0.487 48 Y N 0.268 120.517 120.300 -0.085 0.000 2.509 48 Y HA 0.081 4.651 4.550 0.033 0.000 0.293 48 Y C 1.813 177.751 175.900 0.063 0.000 1.133 48 Y CA -0.094 58.057 58.100 0.086 0.000 1.283 48 Y CB -0.853 37.706 38.460 0.166 0.000 1.001 48 Y HN 0.466 nan 8.280 nan 0.000 0.555 49 Q N -0.029 119.844 119.800 0.121 0.000 2.503 49 Q HA -0.289 4.069 4.340 0.031 0.000 0.267 49 Q C 0.125 176.187 176.000 0.103 0.000 1.030 49 Q CA 1.023 56.878 55.803 0.087 0.000 1.041 49 Q CB -2.373 26.442 28.738 0.128 0.000 1.406 49 Q HN 0.888 nan 8.270 nan 0.000 0.524 50 N N -2.241 116.536 118.700 0.127 0.000 2.167 50 N HA 0.132 4.890 4.740 0.031 0.000 0.234 50 N C 0.569 176.140 175.510 0.102 0.000 1.312 50 N CA -0.376 52.740 53.050 0.110 0.000 0.861 50 N CB 0.496 39.051 38.487 0.115 0.000 1.217 50 N HN 0.118 nan 8.380 nan 0.000 0.504 51 E N 1.182 121.443 120.200 0.103 0.000 2.153 51 E HA -0.192 4.176 4.350 0.031 0.000 0.194 51 E C 1.214 177.852 176.600 0.064 0.000 0.988 51 E CA 0.915 57.368 56.400 0.089 0.000 0.811 51 E CB -0.057 29.700 29.700 0.095 0.000 0.746 51 E HN 0.351 nan 8.360 nan 0.000 0.466 52 N N 1.316 120.054 118.700 0.063 0.000 2.069 52 N HA -0.203 4.556 4.740 0.031 0.000 0.191 52 N C 1.481 177.011 175.510 0.033 0.000 1.031 52 N CA 1.579 54.656 53.050 0.045 0.000 0.852 52 N CB 0.053 38.569 38.487 0.047 0.000 1.018 52 N HN 0.063 nan 8.380 nan 0.000 0.423 53 E N -0.669 119.554 120.200 0.038 0.000 2.107 53 E HA -0.027 4.341 4.350 0.031 0.000 0.191 53 E C 2.078 178.692 176.600 0.023 0.000 0.982 53 E CA 0.590 57.006 56.400 0.027 0.000 0.809 53 E CB -0.184 29.533 29.700 0.028 0.000 0.756 53 E HN 0.114 nan 8.360 nan 0.000 0.459 54 V N 0.690 120.625 119.914 0.035 0.000 2.287 54 V HA -0.246 3.893 4.120 0.031 0.000 0.248 54 V C 2.279 178.382 176.094 0.016 0.000 1.053 54 V CA 2.105 64.423 62.300 0.030 0.000 1.027 54 V CB -1.135 30.720 31.823 0.053 0.000 0.646 54 V HN 0.461 nan 8.190 nan 0.000 0.447 55 G N -0.406 108.403 108.800 0.015 0.000 2.442 55 G HA2 -0.208 3.771 3.960 0.031 0.000 0.219 55 G HA3 -0.208 3.771 3.960 0.031 0.000 0.219 55 G C 1.665 176.562 174.900 -0.005 0.000 1.141 55 G CA 1.177 46.276 45.100 -0.001 0.000 0.763 55 G HN 0.389 nan 8.290 nan 0.000 0.554 56 V N 1.483 121.398 119.914 0.001 0.000 2.332 56 V HA -0.174 3.965 4.120 0.031 0.000 0.248 56 V C 3.311 179.401 176.094 -0.006 0.000 1.055 56 V CA 2.098 64.397 62.300 -0.002 0.000 1.038 56 V CB -0.854 30.971 31.823 0.002 0.000 0.651 56 V HN 0.491 nan 8.190 nan 0.000 0.450 57 A N -0.093 122.724 122.820 -0.005 0.000 1.877 57 A HA -0.164 4.175 4.320 0.031 0.000 0.216 57 A C 2.177 179.754 177.584 -0.011 0.000 1.186 57 A CA 1.917 53.948 52.037 -0.010 0.000 0.620 57 A CB -0.537 18.455 19.000 -0.013 0.000 0.822 57 A HN 0.494 nan 8.150 nan 0.000 0.443 58 I N -0.705 119.859 120.570 -0.011 0.000 2.163 58 I HA -0.310 3.878 4.170 0.031 0.000 0.243 58 I C 2.794 178.900 176.117 -0.019 0.000 1.085 58 I CA 1.940 63.231 61.300 -0.015 0.000 1.347 58 I CB -0.332 37.655 38.000 -0.022 0.000 1.044 58 I HN 0.415 nan 8.210 nan 0.000 0.408 59 Q N 1.237 121.025 119.800 -0.020 0.000 2.084 59 Q HA -0.263 4.096 4.340 0.031 0.000 0.202 59 Q C 2.022 178.014 176.000 -0.014 0.000 0.978 59 Q CA 1.911 57.701 55.803 -0.021 0.000 0.844 59 Q CB -0.295 28.432 28.738 -0.019 0.000 0.898 59 Q HN 0.502 nan 8.270 nan 0.000 0.426 60 E N -0.623 119.570 120.200 -0.011 0.000 2.077 60 E HA -0.207 4.161 4.350 0.031 0.000 0.193 60 E C 1.443 178.038 176.600 -0.009 0.000 0.989 60 E CA 1.046 57.441 56.400 -0.009 0.000 0.800 60 E CB 0.090 29.785 29.700 -0.008 0.000 0.746 60 E HN 0.157 nan 8.360 nan 0.000 0.452 61 K N 0.452 120.846 120.400 -0.009 0.000 2.155 61 K HA -0.060 4.278 4.320 0.031 0.000 0.203 61 K C 2.292 178.889 176.600 -0.006 0.000 1.052 61 K CA 0.515 56.798 56.287 -0.007 0.000 0.948 61 K CB -0.262 32.233 32.500 -0.007 0.000 0.728 61 K HN 0.278 nan 8.250 nan 0.000 0.448 62 L N 0.389 121.607 121.223 -0.009 0.000 2.017 62 L HA -0.117 4.242 4.340 0.031 0.000 0.208 62 L C 2.819 179.685 176.870 -0.006 0.000 1.073 62 L CA 1.232 56.067 54.840 -0.008 0.000 0.745 62 L CB -0.408 41.641 42.059 -0.016 0.000 0.894 62 L HN 0.163 nan 8.230 nan 0.000 0.432 63 R N 0.615 121.110 120.500 -0.007 0.000 2.081 63 R HA -0.181 4.177 4.340 0.031 0.000 0.235 63 R C 1.976 178.274 176.300 -0.004 0.000 1.131 63 R CA 1.588 57.684 56.100 -0.006 0.000 0.960 63 R CB -0.089 30.207 30.300 -0.006 0.000 0.856 63 R HN 0.414 nan 8.270 nan 0.000 0.436 64 E N 0.378 120.576 120.200 -0.004 0.000 2.409 64 E HA -0.137 4.232 4.350 0.031 0.000 0.198 64 E C -0.101 176.498 176.600 -0.001 0.000 1.024 64 E CA 0.381 56.779 56.400 -0.003 0.000 0.861 64 E CB 0.176 29.874 29.700 -0.003 0.000 0.788 64 E HN 0.343 nan 8.360 nan 0.000 0.521 65 Q N -1.103 118.696 119.800 -0.001 0.000 2.487 65 Q HA -0.203 4.155 4.340 0.031 0.000 0.279 65 Q C 0.931 176.932 176.000 0.002 0.000 1.228 65 Q CA 0.246 56.050 55.803 0.001 0.000 0.873 65 Q CB -2.017 26.722 28.738 0.002 0.000 1.260 65 Q HN 0.203 nan 8.270 nan 0.000 0.471 66 V N -0.932 118.982 119.914 0.001 0.000 2.548 66 V HA -0.099 4.040 4.120 0.031 0.000 0.249 66 V C 1.104 177.200 176.094 0.004 0.000 1.055 66 V CA 1.774 64.075 62.300 0.001 0.000 1.065 66 V CB 0.186 32.008 31.823 -0.002 0.000 0.681 66 V HN 0.438 nan 8.190 nan 0.000 0.462 67 V N -3.431 116.487 119.914 0.007 0.000 3.147 67 V HA 0.579 4.717 4.120 0.031 0.000 0.306 67 V C -0.933 175.169 176.094 0.014 0.000 1.209 67 V CA -1.463 60.845 62.300 0.014 0.000 1.023 67 V CB 2.145 33.980 31.823 0.019 0.000 1.059 67 V HN 0.109 nan 8.190 nan 0.000 0.435 68 K N 0.730 121.142 120.400 0.021 0.000 2.098 68 K HA 0.518 4.857 4.320 0.031 0.000 0.258 68 K C 0.733 177.350 176.600 0.029 0.000 0.973 68 K CA -0.841 55.460 56.287 0.023 0.000 0.898 68 K CB 1.724 34.240 32.500 0.027 0.000 1.057 68 K HN 0.758 nan 8.250 nan 0.000 0.447 69 R N 2.302 122.817 120.500 0.026 0.000 2.105 69 R HA -0.189 4.169 4.340 0.031 0.000 0.239 69 R C 1.679 178.021 176.300 0.069 0.000 1.135 69 R CA 2.213 58.326 56.100 0.021 0.000 0.967 69 R CB -0.232 30.078 30.300 0.015 0.000 0.861 69 R HN 0.824 nan 8.270 nan 0.000 0.442 70 E N -0.001 120.253 120.200 0.091 0.000 2.265 70 E HA -0.216 4.153 4.350 0.031 0.000 0.196 70 E C 1.048 177.708 176.600 0.099 0.000 0.996 70 E CA 1.513 57.977 56.400 0.108 0.000 0.832 70 E CB -0.188 29.555 29.700 0.072 0.000 0.756 70 E HN 0.571 nan 8.360 nan 0.000 0.491 71 E N 0.528 120.777 120.200 0.081 0.000 2.435 71 E HA 0.135 4.503 4.350 0.031 0.000 0.195 71 E C 0.383 177.053 176.600 0.116 0.000 1.029 71 E CA -0.060 56.393 56.400 0.087 0.000 0.865 71 E CB 0.261 29.998 29.700 0.062 0.000 0.833 71 E HN 0.265 nan 8.360 nan 0.000 0.510 72 L N 0.590 121.876 121.223 0.105 0.000 2.379 72 L HA 0.345 4.703 4.340 0.031 0.000 0.269 72 L C -0.558 176.409 176.870 0.162 0.000 1.084 72 L CA -0.689 54.225 54.840 0.124 0.000 0.802 72 L CB 0.824 42.915 42.059 0.054 0.000 1.175 72 L HN -0.034 nan 8.230 nan 0.000 0.448 73 F N 3.808 123.796 119.950 0.063 0.000 2.646 73 F HA 0.466 5.011 4.527 0.030 0.000 0.364 73 F C -0.664 175.166 175.800 0.050 0.000 1.137 73 F CA -0.639 57.376 58.000 0.025 0.000 1.085 73 F CB 0.666 39.640 39.000 -0.043 0.000 1.331 73 F HN 0.070 nan 8.300 nan 0.000 0.472 74 I N 6.547 127.042 120.570 -0.126 0.000 2.354 74 I HA 0.417 4.605 4.170 0.031 0.000 0.292 74 I C -0.450 175.637 176.117 -0.050 0.000 0.989 74 I CA -0.955 60.339 61.300 -0.010 0.000 1.188 74 I CB 1.260 39.214 38.000 -0.077 0.000 1.342 74 I HN 0.109 nan 8.210 nan 0.000 0.457 75 V N 5.231 125.220 119.914 0.125 0.000 2.513 75 V HA 0.651 4.790 4.120 0.031 0.000 0.299 75 V C 0.174 176.339 176.094 0.118 0.000 1.035 75 V CA -0.313 62.070 62.300 0.138 0.000 0.889 75 V CB 1.864 33.848 31.823 0.268 0.000 0.988 75 V HN 0.913 nan 8.190 nan 0.000 0.440 76 S N 3.609 119.391 115.700 0.136 0.000 2.806 76 S HA 0.783 5.271 4.470 0.031 0.000 0.306 76 S C -1.505 173.134 174.600 0.065 0.000 1.167 76 S CA -0.818 57.457 58.200 0.124 0.000 0.847 76 S CB 2.051 65.352 63.200 0.168 0.000 1.216 76 S HN 0.721 nan 8.310 nan 0.000 0.532 77 K N 1.072 121.432 120.400 -0.066 0.000 2.501 77 K HA 0.434 4.773 4.320 0.031 0.000 0.252 77 K C -1.746 174.714 176.600 -0.233 0.000 0.934 77 K CA -0.754 55.328 56.287 -0.343 0.000 0.797 77 K CB 1.937 34.144 32.500 -0.488 0.000 1.270 77 K HN 0.429 nan 8.250 nan 0.000 0.431 78 L N 3.567 124.496 121.223 -0.491 0.000 2.369 78 L HA 0.223 4.582 4.340 0.031 0.000 0.279 78 L C -0.209 176.773 176.870 0.186 0.000 1.108 78 L CA -0.015 54.737 54.840 -0.145 0.000 0.852 78 L CB 0.195 42.076 42.059 -0.297 0.000 1.169 78 L HN 0.650 nan 8.230 nan 0.000 0.452 79 W N 5.768 127.174 121.300 0.177 0.000 2.093 79 W HA 0.074 4.759 4.660 0.042 0.000 0.352 79 W C 0.808 177.406 176.519 0.132 0.000 1.294 79 W CA -0.852 56.588 57.345 0.158 0.000 1.290 79 W CB 1.240 30.768 29.460 0.113 0.000 1.149 79 W HN 0.656 nan 8.180 nan 0.000 0.606 80 C N 1.283 119.534 119.300 -1.748 0.000 2.419 80 C HA -0.192 4.287 4.460 0.031 0.000 0.281 80 C C 2.480 176.862 174.990 -1.012 0.000 1.336 80 C CA 1.785 59.785 59.018 -1.696 0.000 1.770 80 C CB -1.790 24.198 27.740 -2.920 0.000 1.929 80 C HN 0.734 nan 8.230 nan 0.000 0.509 81 T N -3.280 110.925 114.554 -0.582 0.000 3.194 81 T HA 0.014 4.383 4.350 0.031 0.000 0.251 81 T C 0.502 174.953 174.700 -0.415 0.000 1.132 81 T CA 0.692 62.601 62.100 -0.317 0.000 1.028 81 T CB -0.558 68.230 68.868 -0.134 0.000 0.976 81 T HN 0.635 nan 8.240 nan 0.000 0.535 82 Y N -0.483 119.856 120.300 0.065 0.000 2.706 82 Y HA 0.412 4.980 4.550 0.030 0.000 0.255 82 Y C 1.676 177.677 175.900 0.168 0.000 1.163 82 Y CA -1.297 56.879 58.100 0.126 0.000 1.174 82 Y CB -0.321 38.222 38.460 0.139 0.000 1.200 82 Y HN 0.414 nan 8.280 nan 0.000 0.544 83 H N -0.347 118.741 119.070 0.030 0.000 2.524 83 H HA -0.015 4.552 4.556 0.018 0.000 0.282 83 H C 0.199 175.556 175.328 0.048 0.000 1.016 83 H CA 0.113 56.174 56.048 0.022 0.000 1.270 83 H CB 0.446 30.189 29.762 -0.031 0.000 1.394 83 H HN 0.290 nan 8.280 nan 0.000 0.568 84 E N 1.491 121.795 120.200 0.174 0.000 2.414 84 E HA -0.063 4.306 4.350 0.031 0.000 0.263 84 E C 1.303 177.962 176.600 0.098 0.000 1.000 84 E CA 0.031 56.501 56.400 0.116 0.000 0.914 84 E CB 0.841 30.596 29.700 0.091 0.000 0.948 84 E HN 0.233 nan 8.360 nan 0.000 0.444 85 K N 2.532 122.975 120.400 0.071 0.000 2.089 85 K HA -0.190 4.148 4.320 0.031 0.000 0.210 85 K C 1.502 178.133 176.600 0.052 0.000 1.048 85 K CA 1.732 58.049 56.287 0.051 0.000 0.926 85 K CB -0.254 32.270 32.500 0.039 0.000 0.714 85 K HN 0.648 nan 8.250 nan 0.000 0.448 86 G N 0.260 109.095 108.800 0.057 0.000 2.848 86 G HA2 0.008 3.987 3.960 0.031 0.000 0.208 86 G HA3 0.008 3.987 3.960 0.031 0.000 0.208 86 G C 1.160 176.104 174.900 0.073 0.000 1.152 86 G CA -0.017 45.115 45.100 0.054 0.000 0.789 86 G HN 0.236 nan 8.290 nan 0.000 0.531 87 L N -0.318 120.968 121.223 0.106 0.000 2.609 87 L HA 0.151 4.510 4.340 0.031 0.000 0.230 87 L C 2.464 179.422 176.870 0.147 0.000 1.087 87 L CA -0.077 54.859 54.840 0.161 0.000 0.874 87 L CB 0.313 42.522 42.059 0.251 0.000 1.114 87 L HN 0.006 nan 8.230 nan 0.000 0.488 88 V N 0.671 120.650 119.914 0.108 0.000 2.295 88 V HA -0.304 3.835 4.120 0.031 0.000 0.246 88 V C 2.564 178.681 176.094 0.038 0.000 1.049 88 V CA 1.961 64.315 62.300 0.091 0.000 1.024 88 V CB -0.405 31.456 31.823 0.063 0.000 0.648 88 V HN 0.418 nan 8.190 nan 0.000 0.447 89 K N 0.165 120.569 120.400 0.007 0.000 2.026 89 K HA -0.148 4.191 4.320 0.031 0.000 0.208 89 K C 2.171 178.734 176.600 -0.062 0.000 1.048 89 K CA 1.657 57.921 56.287 -0.038 0.000 0.929 89 K CB -0.620 31.861 32.500 -0.032 0.000 0.713 89 K HN 0.492 nan 8.250 nan 0.000 0.439 90 G N 0.321 109.101 108.800 -0.034 0.000 2.422 90 G HA2 -0.251 3.727 3.960 0.031 0.000 0.218 90 G HA3 -0.251 3.727 3.960 0.031 0.000 0.218 90 G C 1.540 176.363 174.900 -0.128 0.000 1.146 90 G CA 0.921 45.990 45.100 -0.052 0.000 0.769 90 G HN 0.443 nan 8.290 nan 0.000 0.547 91 A N -0.062 122.654 122.820 -0.173 0.000 1.877 91 A HA -0.115 4.223 4.320 0.031 0.000 0.216 91 A C 2.592 180.022 177.584 -0.257 0.000 1.186 91 A CA 1.804 53.608 52.037 -0.387 0.000 0.620 91 A CB -1.237 17.465 19.000 -0.496 0.000 0.822 91 A HN 0.502 nan 8.150 nan 0.000 0.443 92 C N -1.151 118.031 119.300 -0.197 0.000 2.429 92 C HA -0.118 4.360 4.460 0.031 0.000 0.277 92 C C 2.811 177.614 174.990 -0.311 0.000 1.262 92 C CA 1.840 60.609 59.018 -0.414 0.000 1.733 92 C CB -1.006 26.412 27.740 -0.536 0.000 2.010 92 C HN 0.693 nan 8.230 nan 0.000 0.483 93 Q N 1.289 120.963 119.800 -0.209 0.000 2.119 93 Q HA -0.159 4.200 4.340 0.031 0.000 0.201 93 Q C 2.132 178.054 176.000 -0.130 0.000 0.972 93 Q CA 2.138 57.849 55.803 -0.153 0.000 0.847 93 Q CB -0.410 28.265 28.738 -0.105 0.000 0.903 93 Q HN 0.663 nan 8.270 nan 0.000 0.433 94 K N -0.700 119.614 120.400 -0.144 0.000 2.026 94 K HA -0.061 4.277 4.320 0.031 0.000 0.208 94 K C 1.948 178.497 176.600 -0.086 0.000 1.048 94 K CA 2.147 58.366 56.287 -0.113 0.000 0.929 94 K CB -0.923 31.476 32.500 -0.170 0.000 0.713 94 K HN 0.240 nan 8.250 nan 0.000 0.439 95 T N 1.397 115.878 114.554 -0.122 0.000 2.684 95 T HA -0.089 4.280 4.350 0.031 0.000 0.267 95 T C 1.701 176.353 174.700 -0.081 0.000 1.036 95 T CA 1.613 63.676 62.100 -0.061 0.000 1.148 95 T CB -0.232 68.604 68.868 -0.054 0.000 0.863 95 T HN 0.140 nan 8.240 nan 0.000 0.436 96 L N 0.579 121.720 121.223 -0.136 0.000 2.046 96 L HA -0.121 4.238 4.340 0.031 0.000 0.208 96 L C 2.863 179.682 176.870 -0.084 0.000 1.077 96 L CA 1.172 55.936 54.840 -0.127 0.000 0.747 96 L CB -0.588 41.383 42.059 -0.146 0.000 0.896 96 L HN 0.275 nan 8.230 nan 0.000 0.432 97 S N -0.373 115.287 115.700 -0.066 0.000 2.368 97 S HA -0.205 4.284 4.470 0.031 0.000 0.225 97 S C 1.626 176.213 174.600 -0.021 0.000 1.030 97 S CA 1.658 59.834 58.200 -0.040 0.000 0.999 97 S CB -0.188 62.995 63.200 -0.028 0.000 0.844 97 S HN 0.398 nan 8.310 nan 0.000 0.459 98 D N 1.159 121.555 120.400 -0.006 0.000 2.117 98 D HA -0.016 4.643 4.640 0.031 0.000 0.197 98 D C 1.745 178.048 176.300 0.005 0.000 0.987 98 D CA 0.925 54.936 54.000 0.018 0.000 0.829 98 D CB -0.344 40.489 40.800 0.056 0.000 0.961 98 D HN 0.395 nan 8.370 nan 0.000 0.460 99 L N -0.374 120.840 121.223 -0.015 0.000 2.552 99 L HA 0.002 4.360 4.340 0.031 0.000 0.227 99 L C 0.267 177.109 176.870 -0.046 0.000 1.146 99 L CA 0.086 54.910 54.840 -0.026 0.000 0.858 99 L CB -0.052 41.982 42.059 -0.042 0.000 0.969 99 L HN -0.070 nan 8.230 nan 0.000 0.451 100 K N 0.303 120.675 120.400 -0.047 0.000 3.167 100 K HA -0.127 4.212 4.320 0.031 0.000 0.272 100 K C -0.863 175.689 176.600 -0.080 0.000 1.137 100 K CA 0.647 56.904 56.287 -0.051 0.000 0.800 100 K CB -1.710 30.769 32.500 -0.036 0.000 1.253 100 K HN 0.208 nan 8.250 nan 0.000 0.497 101 L N -0.690 120.468 121.223 -0.107 0.000 2.319 101 L HA 0.441 4.800 4.340 0.031 0.000 0.267 101 L C 0.875 177.663 176.870 -0.137 0.000 1.011 101 L CA -0.979 53.762 54.840 -0.165 0.000 0.818 101 L CB 1.593 43.506 42.059 -0.243 0.000 1.316 101 L HN -0.031 nan 8.230 nan 0.000 0.432 102 D N -0.185 120.133 120.400 -0.137 0.000 2.389 102 D HA 0.090 4.749 4.640 0.031 0.000 0.206 102 D C -0.676 175.643 176.300 0.031 0.000 1.055 102 D CA 0.787 54.766 54.000 -0.035 0.000 0.856 102 D CB 0.614 41.436 40.800 0.036 0.000 0.957 102 D HN 0.426 nan 8.370 nan 0.000 0.509 103 Y N -1.541 118.689 120.300 -0.116 0.000 2.624 103 Y HA 0.531 5.099 4.550 0.030 0.000 0.334 103 Y C -1.604 174.198 175.900 -0.165 0.000 1.155 103 Y CA -1.383 56.629 58.100 -0.147 0.000 1.046 103 Y CB 0.697 39.072 38.460 -0.141 0.000 1.316 103 Y HN -0.360 nan 8.280 nan 0.000 0.457 104 L N 2.822 123.994 121.223 -0.086 0.000 2.334 104 L HA 0.364 4.722 4.340 0.031 0.000 0.275 104 L C 0.416 177.250 176.870 -0.059 0.000 1.036 104 L CA -0.647 54.099 54.840 -0.158 0.000 0.807 104 L CB 1.344 43.310 42.059 -0.155 0.000 1.231 104 L HN 0.835 nan 8.230 nan 0.000 0.438 105 D N 1.356 121.597 120.400 -0.266 0.000 2.183 105 D HA -0.011 4.647 4.640 0.031 0.000 0.203 105 D C -0.009 176.033 176.300 -0.430 0.000 0.969 105 D CA 1.451 55.139 54.000 -0.521 0.000 0.842 105 D CB 0.563 40.523 40.800 -1.400 0.000 0.957 105 D HN 0.085 nan 8.370 nan 0.000 0.484 106 L N -0.290 120.785 121.223 -0.246 0.000 2.526 106 L HA 0.327 4.685 4.340 0.031 0.000 0.263 106 L C -2.084 174.845 176.870 0.099 0.000 0.943 106 L CA -0.898 53.933 54.840 -0.016 0.000 0.859 106 L CB 2.164 44.305 42.059 0.136 0.000 1.313 106 L HN -0.229 nan 8.230 nan 0.000 0.406 107 Y N 5.010 125.271 120.300 -0.066 0.000 2.361 107 Y HA 0.742 5.310 4.550 0.029 0.000 0.337 107 Y C -1.470 174.400 175.900 -0.050 0.000 0.965 107 Y CA -1.002 57.056 58.100 -0.071 0.000 1.091 107 Y CB 1.522 39.923 38.460 -0.099 0.000 1.182 107 Y HN 0.577 nan 8.280 nan 0.000 0.450 108 L N 6.535 127.578 121.223 -0.300 0.000 2.334 108 L HA 0.533 4.892 4.340 0.031 0.000 0.273 108 L C -0.353 176.295 176.870 -0.371 0.000 1.013 108 L CA -1.086 53.603 54.840 -0.252 0.000 0.816 108 L CB 1.980 43.927 42.059 -0.187 0.000 1.278 108 L HN 0.525 nan 8.230 nan 0.000 0.431 109 I N 1.762 122.212 120.570 -0.199 0.000 2.505 109 I HA -0.061 4.128 4.170 0.031 0.000 0.287 109 I C 1.311 177.433 176.117 0.008 0.000 1.104 109 I CA 0.194 61.429 61.300 -0.107 0.000 1.387 109 I CB 0.440 38.445 38.000 0.008 0.000 1.404 109 I HN 0.721 nan 8.210 nan 0.000 0.528 110 H N 5.797 124.823 119.070 -0.073 0.000 2.353 110 H HA -0.065 4.509 4.556 0.030 0.000 0.300 110 H C -0.306 174.854 175.328 -0.280 0.000 1.090 110 H CA 1.203 57.194 56.048 -0.096 0.000 1.327 110 H CB 0.434 30.258 29.762 0.104 0.000 1.383 110 H HN 0.542 nan 8.280 nan 0.000 0.508 111 W N -1.550 119.795 121.300 0.075 0.000 3.083 111 W HA 0.256 4.931 4.660 0.026 0.000 0.333 111 W C -1.820 174.667 176.519 -0.054 0.000 1.217 111 W CA -2.013 55.297 57.345 -0.060 0.000 1.170 111 W CB 1.254 30.482 29.460 -0.387 0.000 1.437 111 W HN -0.173 nan 8.180 nan 0.000 0.557 112 P HA -0.046 nan 4.420 nan 0.000 0.233 112 P C 0.519 177.703 177.300 -0.193 0.000 1.167 112 P CA 0.994 63.845 63.100 -0.415 0.000 0.770 112 P CB -0.004 31.071 31.700 -1.041 0.000 0.837 113 T N -1.590 112.751 114.554 -0.354 0.000 2.749 113 T HA 0.547 4.915 4.350 0.031 0.000 0.295 113 T C 0.676 174.843 174.700 -0.889 0.000 0.936 113 T CA -0.720 60.945 62.100 -0.726 0.000 1.060 113 T CB 1.129 69.433 68.868 -0.939 0.000 0.904 113 T HN 0.004 nan 8.240 nan 0.000 0.500 114 G N 2.871 111.342 108.800 -0.549 0.000 2.372 114 G HA2 0.562 4.541 3.960 0.031 0.000 0.283 114 G HA3 0.562 4.541 3.960 0.031 0.000 0.283 114 G C -0.935 173.924 174.900 -0.069 0.000 1.177 114 G CA -0.605 44.080 45.100 -0.692 0.000 0.842 114 G HN 0.589 nan 8.290 nan 0.000 0.503 115 F N -0.005 119.731 119.950 -0.356 0.000 2.556 115 F HA 0.503 5.044 4.527 0.023 0.000 0.327 115 F C 0.691 176.408 175.800 -0.140 0.000 1.059 115 F CA -2.130 55.750 58.000 -0.199 0.000 0.953 115 F CB 1.800 40.646 39.000 -0.258 0.000 1.227 115 F HN 0.361 nan 8.300 nan 0.000 0.478 116 K N 2.867 123.339 120.400 0.119 0.000 2.511 116 K HA 0.091 4.430 4.320 0.031 0.000 0.280 116 K C -2.512 174.107 176.600 0.031 0.000 1.008 116 K CA -0.974 55.342 56.287 0.049 0.000 1.050 116 K CB 0.248 32.764 32.500 0.026 0.000 0.889 116 K HN 0.178 nan 8.250 nan 0.000 0.484 117 P HA 0.223 nan 4.420 nan 0.000 0.272 117 P C -0.387 176.906 177.300 -0.011 0.000 1.230 117 P CA -0.201 62.873 63.100 -0.045 0.000 0.788 117 P CB 1.178 32.861 31.700 -0.030 0.000 0.949 118 G N 0.402 109.190 108.800 -0.020 0.000 2.356 118 G HA2 -0.022 3.957 3.960 0.031 0.000 0.288 118 G HA3 -0.022 3.957 3.960 0.031 0.000 0.288 118 G C 0.080 174.998 174.900 0.031 0.000 1.302 118 G CA -0.617 44.493 45.100 0.017 0.000 0.887 118 G HN 0.289 nan 8.290 nan 0.000 0.521 119 K N 0.052 120.465 120.400 0.023 0.000 2.097 119 K HA 0.046 4.385 4.320 0.031 0.000 0.205 119 K C 0.516 177.069 176.600 -0.079 0.000 1.050 119 K CA 0.894 57.177 56.287 -0.007 0.000 0.938 119 K CB -0.004 32.484 32.500 -0.020 0.000 0.718 119 K HN 0.362 nan 8.250 nan 0.000 0.442 120 E N 0.632 120.820 120.200 -0.020 0.000 2.344 120 E HA -0.026 4.343 4.350 0.031 0.000 0.270 120 E C 0.607 177.317 176.600 0.183 0.000 1.021 120 E CA 0.106 56.509 56.400 0.006 0.000 0.887 120 E CB 0.425 30.163 29.700 0.064 0.000 0.997 120 E HN 0.038 nan 8.360 nan 0.000 0.429 121 F N 0.914 120.993 119.950 0.215 0.000 2.325 121 F HA 0.012 4.556 4.527 0.028 0.000 0.299 121 F C 0.968 176.981 175.800 0.354 0.000 1.090 121 F CA 0.473 58.649 58.000 0.294 0.000 1.392 121 F CB -0.099 38.917 39.000 0.028 0.000 1.053 121 F HN 0.288 nan 8.300 nan 0.000 0.521 122 F N 1.739 121.945 119.950 0.427 0.000 2.564 122 F HA 0.342 4.891 4.527 0.036 0.000 0.361 122 F C -2.298 173.514 175.800 0.019 0.000 1.161 122 F CA -2.636 55.473 58.000 0.183 0.000 1.198 122 F CB 0.419 39.490 39.000 0.119 0.000 1.424 122 F HN -0.281 nan 8.300 nan 0.000 0.517 123 P HA 0.177 nan 4.420 nan 0.000 0.271 123 P C -0.697 176.585 177.300 -0.030 0.000 1.220 123 P CA 0.200 63.319 63.100 0.032 0.000 0.768 123 P CB 1.485 33.197 31.700 0.019 0.000 0.848 124 L N 2.705 123.922 121.223 -0.010 0.000 2.342 124 L HA 0.395 4.753 4.340 0.031 0.000 0.271 124 L C 0.828 177.680 176.870 -0.031 0.000 1.008 124 L CA -1.080 53.741 54.840 -0.032 0.000 0.818 124 L CB 1.648 43.697 42.059 -0.017 0.000 1.296 124 L HN 0.361 nan 8.230 nan 0.000 0.427 125 D N -0.437 119.938 120.400 -0.041 0.000 2.433 125 D HA 0.058 4.716 4.640 0.031 0.000 0.255 125 D C 0.505 176.789 176.300 -0.027 0.000 1.226 125 D CA -0.452 53.528 54.000 -0.033 0.000 1.015 125 D CB 0.628 41.405 40.800 -0.039 0.000 1.091 125 D HN 0.520 nan 8.370 nan 0.000 0.527 126 E N -1.096 119.090 120.200 -0.023 0.000 2.338 126 E HA -0.114 4.255 4.350 0.031 0.000 0.197 126 E C 1.187 177.774 176.600 -0.022 0.000 1.007 126 E CA 0.941 57.329 56.400 -0.019 0.000 0.849 126 E CB -0.017 29.674 29.700 -0.016 0.000 0.774 126 E HN 0.460 nan 8.360 nan 0.000 0.506 127 S N -1.000 114.684 115.700 -0.027 0.000 2.556 127 S HA 0.199 4.688 4.470 0.031 0.000 0.216 127 S C 1.406 175.985 174.600 -0.035 0.000 0.970 127 S CA 0.516 58.699 58.200 -0.029 0.000 0.912 127 S CB 0.544 63.726 63.200 -0.031 0.000 0.790 127 S HN 0.339 nan 8.310 nan 0.000 0.504 128 G N 1.262 110.039 108.800 -0.038 0.000 2.176 128 G HA2 -0.197 3.782 3.960 0.031 0.000 0.232 128 G HA3 -0.197 3.782 3.960 0.031 0.000 0.232 128 G C -0.233 174.631 174.900 -0.060 0.000 0.986 128 G CA -0.156 44.917 45.100 -0.046 0.000 0.643 128 G HN 0.540 nan 8.290 nan 0.000 0.522 129 N N 0.353 119.015 118.700 -0.064 0.000 2.529 129 N HA 0.370 5.128 4.740 0.031 0.000 0.278 129 N C 0.340 175.790 175.510 -0.100 0.000 1.146 129 N CA -0.096 52.906 53.050 -0.080 0.000 0.980 129 N CB 2.306 40.749 38.487 -0.073 0.000 1.124 129 N HN 0.183 nan 8.380 nan 0.000 0.458 130 V N 2.277 122.106 119.914 -0.142 0.000 2.655 130 V HA 0.001 4.140 4.120 0.031 0.000 0.300 130 V C -0.073 175.898 176.094 -0.206 0.000 1.044 130 V CA -0.212 61.937 62.300 -0.253 0.000 1.095 130 V CB 0.821 32.318 31.823 -0.545 0.000 0.952 130 V HN 0.298 nan 8.190 nan 0.000 0.485 131 V N 9.990 129.792 119.914 -0.188 0.000 2.408 131 V HA 0.295 4.433 4.120 0.031 0.000 0.267 131 V C -2.028 174.028 176.094 -0.064 0.000 1.047 131 V CA -1.358 60.880 62.300 -0.104 0.000 0.937 131 V CB 0.997 32.783 31.823 -0.062 0.000 0.999 131 V HN 0.850 nan 8.190 nan 0.000 0.472 132 P HA 0.207 nan 4.420 nan 0.000 0.274 132 P C -0.321 177.002 177.300 0.037 0.000 1.246 132 P CA -0.169 62.943 63.100 0.019 0.000 0.795 132 P CB 0.700 32.255 31.700 -0.241 0.000 1.006 133 S N -0.166 115.587 115.700 0.088 0.000 2.578 133 S HA 0.163 4.652 4.470 0.031 0.000 0.283 133 S C 0.696 175.316 174.600 0.033 0.000 1.195 133 S CA -0.345 57.884 58.200 0.049 0.000 1.050 133 S CB 0.172 63.404 63.200 0.052 0.000 1.012 133 S HN 0.377 nan 8.310 nan 0.000 0.511 134 D N 1.928 122.341 120.400 0.023 0.000 2.352 134 D HA 0.101 4.759 4.640 0.031 0.000 0.232 134 D C -0.023 176.304 176.300 0.046 0.000 1.055 134 D CA 0.404 54.416 54.000 0.020 0.000 0.891 134 D CB 0.083 40.890 40.800 0.012 0.000 0.897 134 D HN 0.416 nan 8.370 nan 0.000 0.529 135 T N 0.341 114.937 114.554 0.071 0.000 2.817 135 T HA 0.196 4.565 4.350 0.031 0.000 0.293 135 T C 0.126 174.893 174.700 0.112 0.000 0.964 135 T CA -0.699 61.456 62.100 0.091 0.000 1.085 135 T CB 0.836 69.772 68.868 0.114 0.000 0.921 135 T HN 0.326 nan 8.240 nan 0.000 0.502 136 N N 2.416 121.174 118.700 0.095 0.000 2.476 136 N HA 0.276 5.034 4.740 0.031 0.000 0.275 136 N C 1.485 177.067 175.510 0.121 0.000 1.190 136 N CA -0.864 52.246 53.050 0.099 0.000 0.977 136 N CB 0.537 39.066 38.487 0.071 0.000 1.200 136 N HN 0.637 nan 8.380 nan 0.000 0.515 137 I N -1.580 119.060 120.570 0.115 0.000 2.361 137 I HA -0.170 4.019 4.170 0.031 0.000 0.251 137 I C 1.304 177.531 176.117 0.182 0.000 1.133 137 I CA 1.116 62.505 61.300 0.149 0.000 1.413 137 I CB -0.406 37.677 38.000 0.138 0.000 1.073 137 I HN 0.504 nan 8.210 nan 0.000 0.424 138 L N 0.933 122.243 121.223 0.146 0.000 2.093 138 L HA -0.130 4.229 4.340 0.031 0.000 0.208 138 L C 2.222 179.199 176.870 0.179 0.000 1.085 138 L CA 1.224 56.164 54.840 0.167 0.000 0.755 138 L CB -0.847 41.277 42.059 0.108 0.000 0.904 138 L HN 0.261 nan 8.230 nan 0.000 0.435 139 D N -0.510 119.965 120.400 0.125 0.000 2.149 139 D HA -0.121 4.538 4.640 0.031 0.000 0.201 139 D C 2.196 178.550 176.300 0.090 0.000 0.972 139 D CA 1.430 55.488 54.000 0.097 0.000 0.835 139 D CB -0.155 40.690 40.800 0.075 0.000 0.966 139 D HN 0.228 nan 8.370 nan 0.000 0.476 140 T N 0.333 114.943 114.554 0.093 0.000 2.746 140 T HA -0.168 4.200 4.350 0.031 0.000 0.267 140 T C 1.649 176.387 174.700 0.063 0.000 1.039 140 T CA 0.680 62.799 62.100 0.030 0.000 1.142 140 T CB -0.276 68.538 68.868 -0.091 0.000 0.866 140 T HN 0.371 nan 8.240 nan 0.000 0.444 141 W N 1.889 123.176 121.300 -0.022 0.000 2.358 141 W HA -0.158 4.514 4.660 0.020 0.000 0.303 141 W C 2.570 179.094 176.519 0.008 0.000 1.208 141 W CA 1.171 58.509 57.345 -0.011 0.000 1.274 141 W CB -0.397 29.067 29.460 0.006 0.000 1.138 141 W HN 0.306 nan 8.180 nan 0.000 0.515 142 A N 0.901 123.746 122.820 0.042 0.000 1.940 142 A HA -0.154 4.184 4.320 0.031 0.000 0.219 142 A C 2.111 179.627 177.584 -0.113 0.000 1.176 142 A CA 2.715 54.726 52.037 -0.044 0.000 0.631 142 A CB -1.294 17.722 19.000 0.027 0.000 0.814 142 A HN 0.325 nan 8.150 nan 0.000 0.446 143 A N -0.986 121.783 122.820 -0.084 0.000 1.930 143 A HA -0.089 4.250 4.320 0.031 0.000 0.217 143 A C 2.163 179.663 177.584 -0.139 0.000 1.175 143 A CA 1.822 53.811 52.037 -0.079 0.000 0.627 143 A CB -0.451 18.531 19.000 -0.030 0.000 0.815 143 A HN 0.446 nan 8.150 nan 0.000 0.443 144 M N -0.320 119.124 119.600 -0.261 0.000 2.117 144 M HA -0.141 4.357 4.480 0.031 0.000 0.262 144 M C 1.861 177.933 176.300 -0.379 0.000 1.065 144 M CA 1.470 56.556 55.300 -0.357 0.000 1.114 144 M CB -1.472 30.741 32.600 -0.644 0.000 1.361 144 M HN 0.535 nan 8.290 nan 0.000 0.408 145 E N 0.260 120.191 120.200 -0.449 0.000 2.118 145 E HA -0.203 4.166 4.350 0.031 0.000 0.195 145 E C 1.905 178.483 176.600 -0.037 0.000 0.992 145 E CA 1.118 57.418 56.400 -0.167 0.000 0.804 145 E CB -0.146 29.480 29.700 -0.123 0.000 0.741 145 E HN 0.590 nan 8.360 nan 0.000 0.458 146 E N 0.588 120.743 120.200 -0.075 0.000 2.153 146 E HA -0.182 4.187 4.350 0.031 0.000 0.194 146 E C 2.187 178.754 176.600 -0.054 0.000 0.988 146 E CA 0.709 57.084 56.400 -0.040 0.000 0.811 146 E CB -0.098 29.576 29.700 -0.043 0.000 0.746 146 E HN 0.304 nan 8.360 nan 0.000 0.466 147 L N 0.487 121.658 121.223 -0.087 0.000 2.083 147 L HA -0.167 4.191 4.340 0.031 0.000 0.209 147 L C 2.476 179.276 176.870 -0.116 0.000 1.083 147 L CA 0.622 55.401 54.840 -0.102 0.000 0.752 147 L CB -0.460 41.532 42.059 -0.112 0.000 0.899 147 L HN 0.031 nan 8.230 nan 0.000 0.433 148 V N -0.283 119.548 119.914 -0.139 0.000 2.295 148 V HA -0.284 3.854 4.120 0.031 0.000 0.246 148 V C 1.889 177.908 176.094 -0.125 0.000 1.049 148 V CA 1.898 64.079 62.300 -0.198 0.000 1.024 148 V CB -0.497 31.085 31.823 -0.403 0.000 0.648 148 V HN 0.435 nan 8.190 nan 0.000 0.447 149 D N -0.341 120.040 120.400 -0.032 0.000 2.348 149 D HA -0.081 4.577 4.640 0.031 0.000 0.216 149 D C 1.885 178.168 176.300 -0.027 0.000 0.970 149 D CA 0.688 54.692 54.000 0.007 0.000 0.889 149 D CB 0.020 40.857 40.800 0.062 0.000 0.912 149 D HN 0.596 nan 8.370 nan 0.000 0.524 150 E N -0.706 119.465 120.200 -0.049 0.000 2.481 150 E HA 0.230 4.599 4.350 0.031 0.000 0.198 150 E C 1.186 177.747 176.600 -0.066 0.000 1.027 150 E CA 0.197 56.566 56.400 -0.052 0.000 0.900 150 E CB 0.761 30.430 29.700 -0.053 0.000 0.993 150 E HN 0.174 nan 8.360 nan 0.000 0.482 151 G N 1.219 109.968 108.800 -0.085 0.000 2.159 151 G HA2 -0.250 3.728 3.960 0.031 0.000 0.256 151 G HA3 -0.250 3.728 3.960 0.031 0.000 0.256 151 G C 0.870 175.720 174.900 -0.083 0.000 0.977 151 G CA 0.115 45.157 45.100 -0.097 0.000 0.652 151 G HN 0.210 nan 8.290 nan 0.000 0.531 152 L N -0.117 121.052 121.223 -0.091 0.000 2.240 152 L HA 0.298 4.657 4.340 0.031 0.000 0.211 152 L C 1.604 178.420 176.870 -0.091 0.000 1.106 152 L CA 2.120 56.903 54.840 -0.094 0.000 0.793 152 L CB -0.771 41.201 42.059 -0.146 0.000 0.927 152 L HN 0.859 nan 8.230 nan 0.000 0.446 153 V N -4.715 115.133 119.914 -0.110 0.000 2.925 153 V HA 0.461 4.600 4.120 0.031 0.000 0.311 153 V C 0.728 176.747 176.094 -0.126 0.000 1.104 153 V CA -0.931 61.310 62.300 -0.099 0.000 0.954 153 V CB 2.494 34.248 31.823 -0.116 0.000 1.022 153 V HN -0.109 nan 8.190 nan 0.000 0.427 154 K N 1.998 122.330 120.400 -0.114 0.000 2.262 154 K HA 0.544 4.883 4.320 0.031 0.000 0.200 154 K C 0.601 177.109 176.600 -0.153 0.000 1.049 154 K CA 1.404 57.592 56.287 -0.164 0.000 0.979 154 K CB 0.567 32.967 32.500 -0.167 0.000 0.773 154 K HN 1.151 nan 8.250 nan 0.000 0.474 155 A N 1.189 123.945 122.820 -0.108 0.000 2.572 155 A HA 0.692 5.031 4.320 0.031 0.000 0.295 155 A C -0.846 176.721 177.584 -0.028 0.000 1.072 155 A CA -0.901 51.099 52.037 -0.062 0.000 0.691 155 A CB 1.236 20.253 19.000 0.029 0.000 1.291 155 A HN 0.174 nan 8.150 nan 0.000 0.404 156 I N -0.986 119.581 120.570 -0.005 0.000 2.785 156 I HA 0.999 5.187 4.170 0.031 0.000 0.302 156 I C 0.150 176.394 176.117 0.211 0.000 1.069 156 I CA -0.795 60.519 61.300 0.023 0.000 1.045 156 I CB 2.288 40.148 38.000 -0.233 0.000 1.236 156 I HN 0.939 nan 8.210 nan 0.000 0.429 157 G N 3.915 112.843 108.800 0.213 0.000 2.706 157 G HA2 0.708 4.686 3.960 0.031 0.000 0.307 157 G HA3 0.708 4.686 3.960 0.031 0.000 0.307 157 G C -1.309 173.614 174.900 0.039 0.000 1.307 157 G CA -0.810 44.396 45.100 0.177 0.000 0.790 157 G HN 0.984 nan 8.290 nan 0.000 0.503 158 I N -2.774 117.669 120.570 -0.212 0.000 3.042 158 I HA 0.903 5.092 4.170 0.031 0.000 0.310 158 I C -0.852 175.086 176.117 -0.298 0.000 1.117 158 I CA -1.095 59.898 61.300 -0.512 0.000 1.003 158 I CB 2.267 39.475 38.000 -1.320 0.000 1.228 158 I HN 0.652 nan 8.210 nan 0.000 0.443 159 S N 2.081 117.667 115.700 -0.191 0.000 2.546 159 S HA 0.418 4.907 4.470 0.031 0.000 0.272 159 S C -0.351 174.272 174.600 0.038 0.000 1.140 159 S CA -0.494 57.670 58.200 -0.059 0.000 0.920 159 S CB 0.912 64.037 63.200 -0.124 0.000 1.083 159 S HN 0.941 nan 8.310 nan 0.000 0.476 160 N N 1.134 119.844 118.700 0.017 0.000 2.741 160 N HA -0.151 4.608 4.740 0.031 0.000 0.250 160 N C -1.149 174.444 175.510 0.139 0.000 1.115 160 N CA 0.868 53.912 53.050 -0.010 0.000 0.724 160 N CB -1.450 36.660 38.487 -0.628 0.000 1.090 160 N HN 0.450 nan 8.380 nan 0.000 0.558 161 F N 1.942 121.850 119.950 -0.069 0.000 2.404 161 F HA 0.251 4.795 4.527 0.028 0.000 0.345 161 F C 1.445 177.246 175.800 0.001 0.000 1.110 161 F CA -1.219 56.746 58.000 -0.058 0.000 1.130 161 F CB 0.630 39.588 39.000 -0.071 0.000 1.129 161 F HN 0.083 nan 8.300 nan 0.000 0.500 162 N N 1.483 120.237 118.700 0.089 0.000 2.327 162 N HA -0.017 4.741 4.740 0.031 0.000 0.257 162 N C 1.266 176.835 175.510 0.100 0.000 1.281 162 N CA -0.045 53.064 53.050 0.098 0.000 0.942 162 N CB -0.040 38.456 38.487 0.015 0.000 1.199 162 N HN 0.605 nan 8.380 nan 0.000 0.532 163 H N -0.102 118.933 119.070 -0.058 0.000 2.352 163 H HA -0.020 4.554 4.556 0.030 0.000 0.299 163 H C 1.515 176.701 175.328 -0.236 0.000 1.097 163 H CA 1.773 57.725 56.048 -0.160 0.000 1.311 163 H CB -0.106 29.515 29.762 -0.234 0.000 1.377 163 H HN 0.550 nan 8.280 nan 0.000 0.504 164 L N 0.311 121.526 121.223 -0.013 0.000 2.141 164 L HA -0.179 4.180 4.340 0.031 0.000 0.209 164 L C 2.826 179.677 176.870 -0.033 0.000 1.094 164 L CA 1.177 55.995 54.840 -0.036 0.000 0.763 164 L CB -0.341 41.679 42.059 -0.065 0.000 0.908 164 L HN 0.313 nan 8.230 nan 0.000 0.437 165 Q N -0.713 119.074 119.800 -0.021 0.000 2.123 165 Q HA -0.120 4.238 4.340 0.031 0.000 0.199 165 Q C 2.385 178.476 176.000 0.153 0.000 0.966 165 Q CA 1.067 56.880 55.803 0.016 0.000 0.845 165 Q CB -0.033 28.626 28.738 -0.132 0.000 0.907 165 Q HN 0.335 nan 8.270 nan 0.000 0.439 166 V N 1.282 121.282 119.914 0.142 0.000 2.287 166 V HA -0.297 3.842 4.120 0.031 0.000 0.248 166 V C 2.156 178.271 176.094 0.035 0.000 1.053 166 V CA 2.184 64.536 62.300 0.086 0.000 1.027 166 V CB -0.565 31.335 31.823 0.128 0.000 0.646 166 V HN 0.409 nan 8.190 nan 0.000 0.447 167 E N -0.475 119.733 120.200 0.014 0.000 2.085 167 E HA -0.253 4.116 4.350 0.031 0.000 0.194 167 E C 2.325 178.927 176.600 0.003 0.000 0.994 167 E CA 1.496 57.913 56.400 0.028 0.000 0.801 167 E CB -0.095 29.583 29.700 -0.036 0.000 0.743 167 E HN 0.355 nan 8.360 nan 0.000 0.453 168 M N 0.481 120.078 119.600 -0.004 0.000 2.108 168 M HA -0.180 4.319 4.480 0.031 0.000 0.261 168 M C 2.238 178.515 176.300 -0.038 0.000 1.066 168 M CA 1.117 56.412 55.300 -0.008 0.000 1.107 168 M CB -0.633 31.968 32.600 0.002 0.000 1.356 168 M HN 0.274 nan 8.290 nan 0.000 0.406 169 I N -0.054 120.463 120.570 -0.088 0.000 2.202 169 I HA -0.257 3.932 4.170 0.031 0.000 0.242 169 I C 2.413 178.402 176.117 -0.213 0.000 1.091 169 I CA 1.240 62.393 61.300 -0.245 0.000 1.368 169 I CB -1.194 36.493 38.000 -0.520 0.000 1.058 169 I HN 0.292 nan 8.210 nan 0.000 0.410 170 L N 0.671 121.807 121.223 -0.146 0.000 2.131 170 L HA -0.187 4.171 4.340 0.031 0.000 0.210 170 L C 1.540 178.382 176.870 -0.046 0.000 1.092 170 L CA 1.098 55.882 54.840 -0.094 0.000 0.759 170 L CB -0.601 41.427 42.059 -0.053 0.000 0.903 170 L HN 0.303 nan 8.230 nan 0.000 0.435 171 N N 0.061 118.744 118.700 -0.028 0.000 2.322 171 N HA -0.013 4.746 4.740 0.031 0.000 0.194 171 N C 0.412 175.918 175.510 -0.005 0.000 1.126 171 N CA 0.213 53.259 53.050 -0.007 0.000 0.845 171 N CB 0.029 38.520 38.487 0.006 0.000 0.976 171 N HN 0.243 nan 8.380 nan 0.000 0.475 172 K N 2.280 122.672 120.400 -0.014 0.000 2.472 172 K HA 0.050 4.388 4.320 0.031 0.000 0.280 172 K C -2.408 174.205 176.600 0.022 0.000 1.028 172 K CA -1.076 55.219 56.287 0.013 0.000 1.045 172 K CB 0.431 32.950 32.500 0.032 0.000 0.902 172 K HN -0.109 nan 8.250 nan 0.000 0.478 173 P HA 0.015 nan 4.420 nan 0.000 0.264 173 P C 0.066 177.381 177.300 0.024 0.000 1.193 173 P CA 0.663 63.775 63.100 0.020 0.000 0.763 173 P CB 0.754 32.465 31.700 0.019 0.000 0.810 174 G N 2.159 110.966 108.800 0.012 0.000 2.153 174 G HA2 -0.280 3.698 3.960 0.031 0.000 0.252 174 G HA3 -0.280 3.698 3.960 0.031 0.000 0.252 174 G C 0.024 174.928 174.900 0.008 0.000 0.994 174 G CA -0.324 44.778 45.100 0.004 0.000 0.698 174 G HN 0.602 nan 8.290 nan 0.000 0.521 175 L N 0.185 121.425 121.223 0.028 0.000 2.640 175 L HA 0.334 4.692 4.340 0.031 0.000 0.280 175 L C 1.505 178.369 176.870 -0.010 0.000 1.229 175 L CA 1.883 56.760 54.840 0.061 0.000 0.919 175 L CB 0.523 42.612 42.059 0.051 0.000 1.168 175 L HN 0.309 nan 8.230 nan 0.000 0.496 176 K N 3.466 123.830 120.400 -0.060 0.000 2.262 176 K HA 0.102 4.440 4.320 0.031 0.000 0.200 176 K C -0.629 175.674 176.600 -0.494 0.000 1.058 176 K CA 0.301 56.379 56.287 -0.349 0.000 0.974 176 K CB 0.301 32.484 32.500 -0.528 0.000 0.910 176 K HN 0.566 nan 8.250 nan 0.000 0.484 177 Y N 1.532 121.939 120.300 0.178 0.000 2.361 177 Y HA 0.343 4.911 4.550 0.029 0.000 0.337 177 Y C -0.637 175.473 175.900 0.350 0.000 0.965 177 Y CA -1.235 56.979 58.100 0.190 0.000 1.091 177 Y CB 1.547 40.073 38.460 0.110 0.000 1.182 177 Y HN -0.216 nan 8.280 nan 0.000 0.450 178 K N 4.520 125.121 120.400 0.335 0.000 2.319 178 K HA 0.194 4.532 4.320 0.031 0.000 0.265 178 K C -2.428 174.341 176.600 0.280 0.000 1.000 178 K CA -1.544 54.860 56.287 0.195 0.000 0.943 178 K CB 0.077 32.617 32.500 0.066 0.000 0.950 178 K HN 0.321 nan 8.250 nan 0.000 0.485 179 P HA -0.057 nan 4.420 nan 0.000 0.268 179 P C -0.500 176.835 177.300 0.058 0.000 1.204 179 P CA 0.218 63.356 63.100 0.064 0.000 0.768 179 P CB 1.050 32.550 31.700 -0.333 0.000 0.842 180 A N 3.387 126.270 122.820 0.104 0.000 2.021 180 A HA 0.188 4.526 4.320 0.031 0.000 0.216 180 A C 0.769 178.361 177.584 0.014 0.000 1.163 180 A CA 1.123 53.193 52.037 0.055 0.000 0.676 180 A CB 0.049 19.096 19.000 0.078 0.000 0.818 180 A HN 0.437 nan 8.150 nan 0.000 0.453 181 V N -0.112 119.805 119.914 0.005 0.000 2.932 181 V HA 0.290 4.429 4.120 0.031 0.000 0.307 181 V C -1.043 175.015 176.094 -0.059 0.000 1.147 181 V CA -0.933 61.358 62.300 -0.015 0.000 0.951 181 V CB 2.012 33.847 31.823 0.021 0.000 1.031 181 V HN 0.496 nan 8.190 nan 0.000 0.426 182 N N 2.687 121.352 118.700 -0.058 0.000 2.443 182 N HA 0.375 5.134 4.740 0.031 0.000 0.269 182 N C -0.853 174.649 175.510 -0.013 0.000 0.985 182 N CA -0.447 52.562 53.050 -0.068 0.000 0.921 182 N CB 1.565 40.020 38.487 -0.054 0.000 1.195 182 N HN 0.802 nan 8.380 nan 0.000 0.492 183 Q N 5.593 125.398 119.800 0.008 0.000 2.303 183 Q HA 0.415 4.774 4.340 0.031 0.000 0.257 183 Q C -0.787 175.287 176.000 0.123 0.000 0.941 183 Q CA -0.520 55.333 55.803 0.085 0.000 0.931 183 Q CB 0.706 29.510 28.738 0.111 0.000 1.215 183 Q HN 0.672 nan 8.270 nan 0.000 0.437 184 I N -0.324 120.259 120.570 0.022 0.000 2.969 184 I HA 0.546 4.735 4.170 0.031 0.000 0.307 184 I C -0.726 174.938 176.117 -0.755 0.000 1.149 184 I CA -1.244 59.928 61.300 -0.212 0.000 1.008 184 I CB 2.090 40.025 38.000 -0.109 0.000 1.232 184 I HN 0.533 nan 8.210 nan 0.000 0.435 185 E N 2.442 121.885 120.200 -1.261 0.000 2.376 185 E HA 0.316 4.684 4.350 0.031 0.000 0.266 185 E C -1.493 174.802 176.600 -0.509 0.000 1.009 185 E CA -0.180 55.543 56.400 -1.127 0.000 0.902 185 E CB 1.047 30.326 29.700 -0.702 0.000 0.972 185 E HN 0.736 nan 8.360 nan 0.000 0.439 186 C N 6.868 125.969 119.300 -0.331 0.000 2.989 186 C HA 0.518 4.997 4.460 0.031 0.000 0.397 186 C C -1.492 173.427 174.990 -0.119 0.000 1.022 186 C CA -0.316 58.528 59.018 -0.289 0.000 1.232 186 C CB 0.432 28.061 27.740 -0.186 0.000 1.638 186 C HN 1.000 nan 8.230 nan 0.000 0.534 187 H N 2.286 121.432 119.070 0.127 0.000 2.887 187 H HA 0.344 4.919 4.556 0.031 0.000 0.290 187 H C -2.867 172.628 175.328 0.278 0.000 1.429 187 H CA -1.033 55.142 56.048 0.212 0.000 1.137 187 H CB 0.467 30.324 29.762 0.159 0.000 1.824 187 H HN 0.119 nan 8.280 nan 0.000 0.520 188 P HA -0.098 nan 4.420 nan 0.000 0.222 188 P C 0.590 178.138 177.300 0.413 0.000 1.147 188 P CA 1.368 64.617 63.100 0.249 0.000 0.790 188 P CB -0.097 31.576 31.700 -0.044 0.000 0.780 189 Y N -1.874 118.760 120.300 0.558 0.000 2.511 189 Y HA 0.326 4.894 4.550 0.030 0.000 0.279 189 Y C 1.043 177.179 175.900 0.393 0.000 1.157 189 Y CA -0.506 57.886 58.100 0.487 0.000 1.300 189 Y CB -0.276 38.494 38.460 0.518 0.000 1.052 189 Y HN -0.127 nan 8.280 nan 0.000 0.529 190 L N 0.392 121.769 121.223 0.255 0.000 2.457 190 L HA 0.275 4.634 4.340 0.031 0.000 0.259 190 L C 0.903 177.711 176.870 -0.104 0.000 1.377 190 L CA 0.066 54.888 54.840 -0.030 0.000 0.887 190 L CB 0.209 42.110 42.059 -0.264 0.000 1.085 190 L HN 0.072 nan 8.230 nan 0.000 0.509 191 T N -2.167 112.408 114.554 0.035 0.000 3.043 191 T HA 0.010 4.379 4.350 0.031 0.000 0.263 191 T C 0.704 175.386 174.700 -0.031 0.000 1.094 191 T CA 0.610 62.736 62.100 0.043 0.000 1.127 191 T CB -0.112 68.829 68.868 0.122 0.000 0.905 191 T HN 0.531 nan 8.240 nan 0.000 0.490 192 Q N 0.320 120.099 119.800 -0.035 0.000 2.494 192 Q HA -0.210 4.148 4.340 0.031 0.000 0.272 192 Q C 0.758 176.728 176.000 -0.051 0.000 1.145 192 Q CA 1.021 56.798 55.803 -0.043 0.000 0.943 192 Q CB -1.879 26.816 28.738 -0.073 0.000 1.338 192 Q HN 0.781 nan 8.270 nan 0.000 0.492 193 E N 0.330 120.495 120.200 -0.059 0.000 2.085 193 E HA -0.181 4.187 4.350 0.031 0.000 0.194 193 E C 1.742 178.274 176.600 -0.114 0.000 0.994 193 E CA 0.955 57.309 56.400 -0.076 0.000 0.801 193 E CB 0.052 29.715 29.700 -0.061 0.000 0.743 193 E HN 0.141 nan 8.360 nan 0.000 0.453 194 K N 1.377 121.647 120.400 -0.216 0.000 2.001 194 K HA -0.116 4.223 4.320 0.031 0.000 0.208 194 K C 2.154 178.669 176.600 -0.140 0.000 1.048 194 K CA 0.733 56.773 56.287 -0.412 0.000 0.932 194 K CB -0.602 31.189 32.500 -1.181 0.000 0.715 194 K HN 0.101 nan 8.250 nan 0.000 0.437 195 L N 1.189 122.421 121.223 0.016 0.000 2.083 195 L HA -0.046 4.313 4.340 0.031 0.000 0.209 195 L C 2.156 179.125 176.870 0.166 0.000 1.083 195 L CA 1.384 56.376 54.840 0.252 0.000 0.752 195 L CB -0.371 41.842 42.059 0.257 0.000 0.899 195 L HN 0.154 nan 8.230 nan 0.000 0.433 196 I N -0.954 119.647 120.570 0.052 0.000 2.179 196 I HA -0.285 3.904 4.170 0.031 0.000 0.242 196 I C 2.572 178.697 176.117 0.012 0.000 1.088 196 I CA 1.309 62.614 61.300 0.009 0.000 1.357 196 I CB -0.479 37.492 38.000 -0.047 0.000 1.051 196 I HN 0.422 nan 8.210 nan 0.000 0.409 197 Q N 0.449 120.257 119.800 0.014 0.000 2.084 197 Q HA -0.274 4.084 4.340 0.031 0.000 0.202 197 Q C 2.222 178.252 176.000 0.049 0.000 0.978 197 Q CA 2.004 57.814 55.803 0.011 0.000 0.844 197 Q CB -0.413 28.325 28.738 -0.001 0.000 0.898 197 Q HN 0.556 nan 8.270 nan 0.000 0.426 198 Y N 0.406 120.722 120.300 0.026 0.000 2.097 198 Y HA -0.287 4.281 4.550 0.030 0.000 0.282 198 Y C 2.565 178.444 175.900 -0.036 0.000 1.152 198 Y CA 1.992 60.109 58.100 0.030 0.000 1.136 198 Y CB -0.684 37.837 38.460 0.102 0.000 0.975 198 Y HN 0.216 nan 8.280 nan 0.000 0.498 199 C N 0.548 119.822 119.300 -0.044 0.000 2.432 199 C HA -0.222 4.257 4.460 0.031 0.000 0.277 199 C C 2.636 177.516 174.990 -0.184 0.000 1.249 199 C CA 1.547 60.477 59.018 -0.148 0.000 1.725 199 C CB -1.208 26.518 27.740 -0.023 0.000 2.028 199 C HN 0.637 nan 8.230 nan 0.000 0.477 200 Q N 0.859 120.588 119.800 -0.117 0.000 2.170 200 Q HA -0.158 4.201 4.340 0.031 0.000 0.203 200 Q C 2.351 178.273 176.000 -0.129 0.000 0.976 200 Q CA 1.878 57.618 55.803 -0.106 0.000 0.858 200 Q CB -0.306 28.386 28.738 -0.077 0.000 0.907 200 Q HN 0.857 nan 8.270 nan 0.000 0.433 201 S N 0.211 115.815 115.700 -0.160 0.000 2.474 201 S HA -0.044 4.445 4.470 0.031 0.000 0.235 201 S C 1.515 175.992 174.600 -0.206 0.000 0.997 201 S CA 0.668 58.773 58.200 -0.159 0.000 0.949 201 S CB 0.134 63.248 63.200 -0.143 0.000 0.766 201 S HN 0.092 nan 8.310 nan 0.000 0.517 202 K N 0.650 120.877 120.400 -0.290 0.000 2.374 202 K HA 0.311 4.650 4.320 0.031 0.000 0.196 202 K C 1.292 177.792 176.600 -0.167 0.000 1.023 202 K CA 0.516 56.644 56.287 -0.265 0.000 1.103 202 K CB -0.108 32.138 32.500 -0.423 0.000 0.848 202 K HN 0.559 nan 8.250 nan 0.000 0.528 203 G N 1.887 110.606 108.800 -0.135 0.000 2.148 203 G HA2 -0.259 3.720 3.960 0.031 0.000 0.254 203 G HA3 -0.259 3.720 3.960 0.031 0.000 0.254 203 G C 0.110 174.961 174.900 -0.082 0.000 0.981 203 G CA -0.024 45.021 45.100 -0.091 0.000 0.670 203 G HN 0.301 nan 8.290 nan 0.000 0.528 204 I N 1.041 121.548 120.570 -0.105 0.000 2.342 204 I HA 0.346 4.535 4.170 0.031 0.000 0.291 204 I C 0.905 176.979 176.117 -0.071 0.000 1.010 204 I CA -0.930 60.318 61.300 -0.086 0.000 1.308 204 I CB 1.533 39.468 38.000 -0.109 0.000 1.400 204 I HN -0.124 nan 8.210 nan 0.000 0.488 205 V N 7.591 127.472 119.914 -0.054 0.000 2.614 205 V HA 0.137 4.276 4.120 0.031 0.000 0.291 205 V C 0.286 176.355 176.094 -0.042 0.000 1.049 205 V CA -0.401 61.868 62.300 -0.051 0.000 1.038 205 V CB 1.595 33.387 31.823 -0.051 0.000 0.980 205 V HN 0.376 nan 8.190 nan 0.000 0.481 206 V N 4.294 124.181 119.914 -0.044 0.000 2.427 206 V HA 0.362 4.500 4.120 0.031 0.000 0.286 206 V C 0.342 176.425 176.094 -0.019 0.000 1.034 206 V CA -0.332 61.949 62.300 -0.032 0.000 0.893 206 V CB 1.862 33.659 31.823 -0.043 0.000 0.982 206 V HN 0.969 nan 8.190 nan 0.000 0.452 207 T N 4.401 118.963 114.554 0.014 0.000 2.767 207 T HA 0.598 4.967 4.350 0.031 0.000 0.284 207 T C 0.142 174.873 174.700 0.052 0.000 0.973 207 T CA -0.232 61.901 62.100 0.055 0.000 0.996 207 T CB 1.405 70.343 68.868 0.118 0.000 0.927 207 T HN 0.874 nan 8.240 nan 0.000 0.456 208 A N 3.875 126.719 122.820 0.040 0.000 2.269 208 A HA 0.612 4.951 4.320 0.031 0.000 0.302 208 A C -0.351 177.320 177.584 0.145 0.000 1.266 208 A CA -0.670 51.379 52.037 0.021 0.000 0.894 208 A CB -0.283 18.709 19.000 -0.013 0.000 1.147 208 A HN 0.826 nan 8.150 nan 0.000 0.537 209 Y N 0.918 121.277 120.300 0.098 0.000 2.519 209 Y HA 0.571 5.139 4.550 0.030 0.000 0.324 209 Y C 0.580 176.604 175.900 0.206 0.000 1.214 209 Y CA -1.333 56.855 58.100 0.147 0.000 1.260 209 Y CB 0.435 38.983 38.460 0.147 0.000 1.311 209 Y HN 0.767 nan 8.280 nan 0.000 0.505 210 S N 1.239 117.288 115.700 0.581 0.000 3.559 210 S HA -0.132 4.357 4.470 0.031 0.000 0.369 210 S C -1.788 173.029 174.600 0.361 0.000 0.987 210 S CA 0.669 59.150 58.200 0.467 0.000 1.187 210 S CB -1.365 62.175 63.200 0.566 0.000 0.914 210 S HN 0.852 nan 8.310 nan 0.000 0.480 211 P HA 0.004 nan 4.420 nan 0.000 0.226 211 P C 0.899 178.311 177.300 0.186 0.000 1.153 211 P CA 0.739 63.985 63.100 0.243 0.000 0.777 211 P CB -0.010 31.797 31.700 0.178 0.000 0.794 212 L N -1.670 119.636 121.223 0.138 0.000 2.628 212 L HA 0.377 4.735 4.340 0.031 0.000 0.229 212 L C 1.417 178.308 176.870 0.035 0.000 1.137 212 L CA 0.438 55.320 54.840 0.070 0.000 0.909 212 L CB -0.821 41.276 42.059 0.062 0.000 1.137 212 L HN 0.044 nan 8.230 nan 0.000 0.470 213 G N -0.022 108.802 108.800 0.040 0.000 2.143 213 G HA2 -0.347 3.631 3.960 0.031 0.000 0.248 213 G HA3 -0.347 3.631 3.960 0.031 0.000 0.248 213 G C 0.520 175.527 174.900 0.178 0.000 0.991 213 G CA 0.388 45.528 45.100 0.066 0.000 0.689 213 G HN 0.339 nan 8.290 nan 0.000 0.522 214 S N -0.312 115.469 115.700 0.136 0.000 3.405 214 S HA -0.147 4.341 4.470 0.031 0.000 0.373 214 S C 0.120 174.723 174.600 0.005 0.000 0.939 214 S CA 1.043 59.289 58.200 0.076 0.000 1.295 214 S CB -0.252 63.038 63.200 0.151 0.000 0.919 214 S HN 0.678 nan 8.310 nan 0.000 0.535 215 P HA -0.084 nan 4.420 nan 0.000 0.223 215 P C 0.772 178.012 177.300 -0.100 0.000 1.144 215 P CA 1.413 64.499 63.100 -0.023 0.000 0.783 215 P CB -0.122 31.568 31.700 -0.016 0.000 0.771 216 D N -0.501 119.794 120.400 -0.175 0.000 2.349 216 D HA -0.044 4.614 4.640 0.031 0.000 0.214 216 D C 0.755 176.801 176.300 -0.423 0.000 1.063 216 D CA -0.280 53.562 54.000 -0.264 0.000 0.847 216 D CB -0.681 39.960 40.800 -0.266 0.000 0.933 216 D HN 0.239 nan 8.370 nan 0.000 0.513 217 R N 0.888 121.098 120.500 -0.483 0.000 2.583 217 R HA 0.080 4.438 4.340 0.031 0.000 0.274 217 R C -1.723 174.123 176.300 -0.757 0.000 0.998 217 R CA -0.710 54.908 56.100 -0.803 0.000 1.081 217 R CB -0.250 29.555 30.300 -0.826 0.000 0.940 217 R HN -0.160 nan 8.270 nan 0.000 0.413 218 P HA -0.112 nan 4.420 nan 0.000 0.222 218 P C 0.063 177.309 177.300 -0.090 0.000 1.147 218 P CA 1.141 64.068 63.100 -0.287 0.000 0.790 218 P CB -0.074 31.607 31.700 -0.032 0.000 0.780 219 W N -1.849 119.501 121.300 0.083 0.000 3.102 219 W HA 0.701 5.380 4.660 0.032 0.000 0.401 219 W C -0.060 176.523 176.519 0.107 0.000 1.070 219 W CA -1.040 56.358 57.345 0.088 0.000 1.921 219 W CB -1.185 28.333 29.460 0.097 0.000 1.118 219 W HN -0.179 nan 8.180 nan 0.000 0.647 220 A N 2.268 125.080 122.820 -0.013 0.000 2.540 220 A HA 0.349 4.688 4.320 0.031 0.000 0.239 220 A C 0.233 177.899 177.584 0.137 0.000 1.061 220 A CA 0.109 52.194 52.037 0.081 0.000 0.758 220 A CB 0.226 19.223 19.000 -0.005 0.000 0.991 220 A HN 0.407 nan 8.150 nan 0.000 0.502 221 K N 3.295 123.800 120.400 0.176 0.000 2.259 221 K HA 0.412 4.751 4.320 0.031 0.000 0.252 221 K C -2.006 174.647 176.600 0.090 0.000 0.936 221 K CA -1.893 54.473 56.287 0.132 0.000 0.810 221 K CB 1.989 34.581 32.500 0.153 0.000 1.143 221 K HN 0.410 nan 8.250 nan 0.000 0.427 222 P HA -0.213 nan 4.420 nan 0.000 0.222 222 P C 0.465 177.774 177.300 0.014 0.000 1.147 222 P CA 1.289 64.406 63.100 0.028 0.000 0.790 222 P CB 0.316 32.027 31.700 0.019 0.000 0.780 223 E N -0.411 119.803 120.200 0.023 0.000 2.481 223 E HA -0.023 4.345 4.350 0.031 0.000 0.195 223 E C 0.003 176.585 176.600 -0.030 0.000 1.047 223 E CA 0.269 56.668 56.400 -0.001 0.000 0.867 223 E CB -0.679 29.029 29.700 0.012 0.000 0.858 223 E HN 0.215 nan 8.360 nan 0.000 0.513 224 D N 3.658 124.055 120.400 -0.005 0.000 2.382 224 D HA 0.145 4.804 4.640 0.031 0.000 0.240 224 D C -1.885 174.258 176.300 -0.261 0.000 1.146 224 D CA -1.292 52.671 54.000 -0.061 0.000 0.897 224 D CB 0.382 41.266 40.800 0.140 0.000 1.197 224 D HN 0.074 nan 8.370 nan 0.000 0.432 225 P HA 0.060 nan 4.420 nan 0.000 0.269 225 P C -0.692 176.388 177.300 -0.366 0.000 1.215 225 P CA -0.322 62.443 63.100 -0.559 0.000 0.780 225 P CB 0.663 31.761 31.700 -1.003 0.000 0.898 226 S N 1.576 117.217 115.700 -0.097 0.000 2.745 226 S HA 0.264 4.753 4.470 0.031 0.000 0.283 226 S C 1.109 175.723 174.600 0.023 0.000 1.170 226 S CA -0.719 57.465 58.200 -0.026 0.000 1.119 226 S CB -0.252 62.923 63.200 -0.041 0.000 1.035 226 S HN 0.305 nan 8.310 nan 0.000 0.483 227 L N 4.184 125.377 121.223 -0.051 0.000 2.012 227 L HA -0.128 4.231 4.340 0.031 0.000 0.210 227 L C 2.097 178.908 176.870 -0.098 0.000 1.073 227 L CA 1.588 56.307 54.840 -0.203 0.000 0.748 227 L CB -0.360 41.514 42.059 -0.307 0.000 0.891 227 L HN 0.654 nan 8.230 nan 0.000 0.431 228 L N -0.765 120.424 121.223 -0.057 0.000 2.275 228 L HA -0.169 4.189 4.340 0.031 0.000 0.215 228 L C 1.836 178.687 176.870 -0.033 0.000 1.119 228 L CA 1.007 55.826 54.840 -0.036 0.000 0.790 228 L CB -0.249 41.798 42.059 -0.020 0.000 0.919 228 L HN 0.311 nan 8.230 nan 0.000 0.443 229 E N -1.344 118.836 120.200 -0.033 0.000 2.481 229 E HA -0.012 4.357 4.350 0.031 0.000 0.198 229 E C 0.068 176.645 176.600 -0.038 0.000 1.027 229 E CA -0.270 56.111 56.400 -0.032 0.000 0.900 229 E CB 0.325 30.006 29.700 -0.032 0.000 0.993 229 E HN 0.195 nan 8.360 nan 0.000 0.482 230 D N 1.980 122.356 120.400 -0.041 0.000 2.358 230 D HA -0.001 4.658 4.640 0.031 0.000 0.258 230 D C -1.525 174.733 176.300 -0.069 0.000 1.223 230 D CA -2.080 51.886 54.000 -0.057 0.000 0.886 230 D CB 1.311 42.081 40.800 -0.051 0.000 1.120 230 D HN -0.076 nan 8.370 nan 0.000 0.482 231 P HA -0.102 nan 4.420 nan 0.000 0.220 231 P C 1.072 178.342 177.300 -0.049 0.000 1.148 231 P CA 0.899 63.968 63.100 -0.052 0.000 0.803 231 P CB 0.320 31.991 31.700 -0.049 0.000 0.782 232 R N -0.537 119.910 120.500 -0.089 0.000 2.092 232 R HA 0.033 4.392 4.340 0.031 0.000 0.231 232 R C 2.440 178.761 176.300 0.035 0.000 1.119 232 R CA 1.053 57.124 56.100 -0.048 0.000 0.970 232 R CB -0.691 29.495 30.300 -0.190 0.000 0.864 232 R HN 0.254 nan 8.270 nan 0.000 0.440 233 I N 0.863 121.434 120.570 0.002 0.000 2.333 233 I HA -0.188 4.001 4.170 0.031 0.000 0.246 233 I C 1.906 178.036 176.117 0.021 0.000 1.106 233 I CA 1.145 62.467 61.300 0.038 0.000 1.411 233 I CB -0.231 37.766 38.000 -0.006 0.000 1.082 233 I HN 0.074 nan 8.210 nan 0.000 0.420 234 K N 1.359 121.758 120.400 -0.003 0.000 2.103 234 K HA -0.159 4.180 4.320 0.031 0.000 0.207 234 K C 2.265 178.871 176.600 0.009 0.000 1.048 234 K CA 1.588 57.873 56.287 -0.003 0.000 0.930 234 K CB -0.280 32.211 32.500 -0.015 0.000 0.716 234 K HN 0.319 nan 8.250 nan 0.000 0.444 235 A N 1.380 124.209 122.820 0.015 0.000 1.930 235 A HA -0.116 4.222 4.320 0.031 0.000 0.217 235 A C 2.108 179.715 177.584 0.038 0.000 1.175 235 A CA 1.143 53.191 52.037 0.019 0.000 0.627 235 A CB -0.500 18.512 19.000 0.020 0.000 0.815 235 A HN 0.164 nan 8.150 nan 0.000 0.443 236 I N -0.203 120.409 120.570 0.071 0.000 2.226 236 I HA -0.283 3.905 4.170 0.031 0.000 0.245 236 I C 2.975 179.195 176.117 0.173 0.000 1.100 236 I CA 1.052 62.430 61.300 0.130 0.000 1.374 236 I CB -0.341 37.742 38.000 0.138 0.000 1.057 236 I HN 0.356 nan 8.210 nan 0.000 0.413 237 A N 0.780 123.658 122.820 0.097 0.000 1.902 237 A HA -0.185 4.153 4.320 0.031 0.000 0.217 237 A C 2.549 180.149 177.584 0.027 0.000 1.181 237 A CA 1.938 54.009 52.037 0.057 0.000 0.623 237 A CB -0.886 18.117 19.000 0.006 0.000 0.818 237 A HN 0.434 nan 8.150 nan 0.000 0.443 238 A N -0.246 122.579 122.820 0.009 0.000 1.933 238 A HA -0.180 4.158 4.320 0.031 0.000 0.218 238 A C 2.125 179.691 177.584 -0.029 0.000 1.175 238 A CA 2.038 54.066 52.037 -0.015 0.000 0.628 238 A CB -0.468 18.523 19.000 -0.015 0.000 0.814 238 A HN 0.579 nan 8.150 nan 0.000 0.444 239 K N -1.153 119.223 120.400 -0.041 0.000 2.097 239 K HA -0.190 4.148 4.320 0.031 0.000 0.206 239 K C 1.376 177.848 176.600 -0.213 0.000 1.049 239 K CA 1.554 57.762 56.287 -0.132 0.000 0.933 239 K CB -0.232 32.158 32.500 -0.182 0.000 0.717 239 K HN 0.658 nan 8.250 nan 0.000 0.442 240 H N -0.289 118.765 119.070 -0.027 0.000 2.539 240 H HA 0.027 4.602 4.556 0.031 0.000 0.269 240 H C 0.168 175.412 175.328 -0.140 0.000 0.980 240 H CA 0.325 56.342 56.048 -0.052 0.000 1.152 240 H CB 0.166 29.906 29.762 -0.037 0.000 1.407 240 H HN 0.302 nan 8.280 nan 0.000 0.564 241 N N 1.579 120.257 118.700 -0.037 0.000 2.727 241 N HA -0.173 4.586 4.740 0.031 0.000 0.249 241 N C -0.920 174.506 175.510 -0.139 0.000 1.048 241 N CA 0.510 53.518 53.050 -0.070 0.000 0.714 241 N CB -0.483 37.973 38.487 -0.051 0.000 0.959 241 N HN 0.210 nan 8.380 nan 0.000 0.544 242 K N -0.789 119.502 120.400 -0.182 0.000 2.395 242 K HA 0.531 4.869 4.320 0.031 0.000 0.245 242 K C 0.390 176.905 176.600 -0.142 0.000 1.017 242 K CA -0.300 55.825 56.287 -0.269 0.000 0.852 242 K CB 0.691 32.818 32.500 -0.622 0.000 1.311 242 K HN 0.275 nan 8.250 nan 0.000 0.452 243 T N -2.166 112.321 114.554 -0.112 0.000 2.849 243 T HA 0.120 4.489 4.350 0.031 0.000 0.284 243 T C 1.194 175.873 174.700 -0.034 0.000 1.004 243 T CA -0.142 61.926 62.100 -0.053 0.000 1.021 243 T CB 0.596 69.448 68.868 -0.027 0.000 1.013 243 T HN 0.431 nan 8.240 nan 0.000 0.527 244 T N 1.621 116.166 114.554 -0.015 0.000 2.720 244 T HA -0.083 4.286 4.350 0.031 0.000 0.268 244 T C 2.384 177.091 174.700 0.012 0.000 1.037 244 T CA 1.510 63.609 62.100 -0.003 0.000 1.144 244 T CB -0.854 68.007 68.868 -0.010 0.000 0.864 244 T HN 0.819 nan 8.240 nan 0.000 0.444 245 A N 1.344 124.173 122.820 0.015 0.000 1.908 245 A HA -0.196 4.143 4.320 0.031 0.000 0.218 245 A C 2.290 179.907 177.584 0.054 0.000 1.181 245 A CA 1.662 53.720 52.037 0.035 0.000 0.627 245 A CB -0.677 18.346 19.000 0.038 0.000 0.818 245 A HN 0.556 nan 8.150 nan 0.000 0.445 246 Q N -0.600 119.226 119.800 0.043 0.000 2.084 246 Q HA -0.113 4.245 4.340 0.031 0.000 0.202 246 Q C 2.135 178.242 176.000 0.177 0.000 0.978 246 Q CA 1.608 57.457 55.803 0.076 0.000 0.844 246 Q CB -0.350 28.380 28.738 -0.015 0.000 0.898 246 Q HN 0.501 nan 8.270 nan 0.000 0.426 247 V N 1.091 121.091 119.914 0.142 0.000 2.343 247 V HA -0.264 3.875 4.120 0.031 0.000 0.247 247 V C 2.142 178.318 176.094 0.137 0.000 1.051 247 V CA 1.564 63.975 62.300 0.185 0.000 1.036 247 V CB -0.478 31.407 31.823 0.104 0.000 0.654 247 V HN 0.363 nan 8.190 nan 0.000 0.451 248 L N -0.881 120.401 121.223 0.098 0.000 2.191 248 L HA -0.157 4.202 4.340 0.031 0.000 0.212 248 L C 2.229 179.192 176.870 0.155 0.000 1.103 248 L CA 1.472 56.385 54.840 0.122 0.000 0.769 248 L CB -0.396 41.709 42.059 0.077 0.000 0.908 248 L HN 0.302 nan 8.230 nan 0.000 0.438 249 I N -0.992 119.639 120.570 0.102 0.000 2.400 249 I HA -0.174 4.015 4.170 0.031 0.000 0.248 249 I C 2.684 178.789 176.117 -0.020 0.000 1.109 249 I CA 0.468 61.796 61.300 0.047 0.000 1.425 249 I CB -0.102 37.912 38.000 0.024 0.000 1.094 249 I HN 0.119 nan 8.210 nan 0.000 0.425 250 R N 1.118 121.608 120.500 -0.017 0.000 2.096 250 R HA -0.206 4.153 4.340 0.031 0.000 0.235 250 R C 2.155 178.405 176.300 -0.082 0.000 1.127 250 R CA 1.469 57.473 56.100 -0.161 0.000 0.968 250 R CB -0.818 29.299 30.300 -0.306 0.000 0.861 250 R HN 0.254 nan 8.270 nan 0.000 0.440 251 F N 2.432 122.309 119.950 -0.122 0.000 2.025 251 F HA -0.121 4.425 4.527 0.031 0.000 0.297 251 F C -1.004 174.738 175.800 -0.096 0.000 1.132 251 F CA 1.506 59.447 58.000 -0.098 0.000 1.191 251 F CB -1.231 37.742 39.000 -0.046 0.000 0.963 251 F HN 0.095 nan 8.300 nan 0.000 0.481 252 P HA -0.194 nan 4.420 nan 0.000 0.218 252 P C 2.076 179.226 177.300 -0.251 0.000 1.149 252 P CA 1.958 64.837 63.100 -0.368 0.000 0.817 252 P CB -0.429 31.152 31.700 -0.197 0.000 0.785 253 M N -0.448 119.033 119.600 -0.198 0.000 2.144 253 M HA -0.187 4.311 4.480 0.031 0.000 0.260 253 M C 2.070 178.256 176.300 -0.190 0.000 1.067 253 M CA 1.836 57.018 55.300 -0.197 0.000 1.095 253 M CB -1.087 31.354 32.600 -0.265 0.000 1.365 253 M HN 0.078 nan 8.290 nan 0.000 0.406 254 Q N -0.226 119.453 119.800 -0.201 0.000 2.444 254 Q HA -0.005 4.353 4.340 0.031 0.000 0.206 254 Q C 1.136 177.037 176.000 -0.164 0.000 0.948 254 Q CA 0.340 56.042 55.803 -0.168 0.000 0.946 254 Q CB 0.138 28.788 28.738 -0.147 0.000 1.027 254 Q HN 0.512 nan 8.270 nan 0.000 0.513 255 R N 0.484 120.856 120.500 -0.213 0.000 2.388 255 R HA 0.115 4.473 4.340 0.031 0.000 0.247 255 R C -0.160 176.048 176.300 -0.153 0.000 0.931 255 R CA -0.130 55.848 56.100 -0.203 0.000 1.082 255 R CB 0.342 30.462 30.300 -0.299 0.000 1.135 255 R HN 0.142 nan 8.270 nan 0.000 0.525 256 N N 0.726 119.346 118.700 -0.134 0.000 2.776 256 N HA -0.160 4.599 4.740 0.031 0.000 0.249 256 N C -0.755 174.694 175.510 -0.101 0.000 1.111 256 N CA 0.943 53.930 53.050 -0.104 0.000 0.711 256 N CB -1.392 37.043 38.487 -0.088 0.000 1.065 256 N HN 0.258 nan 8.380 nan 0.000 0.556 257 L N -0.271 120.881 121.223 -0.118 0.000 2.352 257 L HA 0.597 4.955 4.340 0.031 0.000 0.269 257 L C 0.978 177.807 176.870 -0.069 0.000 1.034 257 L CA -1.079 53.703 54.840 -0.097 0.000 0.806 257 L CB 1.234 43.220 42.059 -0.122 0.000 1.244 257 L HN -0.262 nan 8.230 nan 0.000 0.447 258 V N 1.656 121.552 119.914 -0.030 0.000 2.686 258 V HA 0.433 4.571 4.120 0.031 0.000 0.295 258 V C -0.072 176.045 176.094 0.038 0.000 1.057 258 V CA -0.446 61.866 62.300 0.020 0.000 1.012 258 V CB 2.065 33.924 31.823 0.060 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.477 259 V N 5.810 125.756 119.914 0.054 0.000 2.888 259 V HA 0.622 4.761 4.120 0.031 0.000 0.309 259 V C -0.618 175.520 176.094 0.074 0.000 1.114 259 V CA -0.547 61.788 62.300 0.058 0.000 0.940 259 V CB 2.069 33.903 31.823 0.018 0.000 1.021 259 V HN 0.805 nan 8.190 nan 0.000 0.426 260 I N 4.113 124.745 120.570 0.103 0.000 2.956 260 I HA 0.543 4.731 4.170 0.031 0.000 0.311 260 I C -2.578 173.621 176.117 0.136 0.000 1.436 260 I CA -1.761 59.592 61.300 0.087 0.000 0.872 260 I CB 1.286 39.327 38.000 0.068 0.000 2.099 260 I HN 0.377 nan 8.210 nan 0.000 0.624 261 P HA 0.001 nan 4.420 nan 0.000 0.266 261 P C -0.615 176.760 177.300 0.124 0.000 1.195 261 P CA 0.120 63.308 63.100 0.147 0.000 0.768 261 P CB 1.160 32.952 31.700 0.154 0.000 0.838 262 K N 2.043 122.497 120.400 0.090 0.000 2.156 262 K HA 0.475 4.813 4.320 0.031 0.000 0.271 262 K C -0.889 175.717 176.600 0.010 0.000 0.995 262 K CA -0.385 55.924 56.287 0.036 0.000 0.890 262 K CB 0.957 33.467 32.500 0.016 0.000 1.073 262 K HN 0.495 nan 8.250 nan 0.000 0.454 263 S N 2.076 117.764 115.700 -0.020 0.000 2.547 263 S HA 0.344 4.832 4.470 0.031 0.000 0.270 263 S C -0.244 174.323 174.600 -0.056 0.000 1.150 263 S CA -0.503 57.678 58.200 -0.031 0.000 0.850 263 S CB 1.185 64.384 63.200 -0.002 0.000 1.118 263 S HN 0.417 nan 8.310 nan 0.000 0.461 264 V N 0.678 120.560 119.914 -0.054 0.000 3.427 264 V HA 0.461 4.600 4.120 0.031 0.000 0.305 264 V C 0.252 176.321 176.094 -0.041 0.000 1.412 264 V CA 0.004 62.271 62.300 -0.054 0.000 1.086 264 V CB 0.056 31.846 31.823 -0.055 0.000 0.964 264 V HN 0.686 nan 8.190 nan 0.000 0.439 265 T N 3.504 118.039 114.554 -0.031 0.000 2.733 265 T HA 0.392 4.760 4.350 0.031 0.000 0.294 265 T C -1.759 172.936 174.700 -0.008 0.000 0.956 265 T CA -0.759 61.330 62.100 -0.018 0.000 0.987 265 T CB 1.675 70.537 68.868 -0.011 0.000 0.920 265 T HN 0.175 nan 8.240 nan 0.000 0.470 266 P HA -0.185 nan 4.420 nan 0.000 0.216 266 P C 1.600 178.914 177.300 0.023 0.000 1.153 266 P CA 0.771 63.871 63.100 0.000 0.000 0.858 266 P CB 0.267 31.966 31.700 -0.002 0.000 0.789 267 E N 0.179 120.393 120.200 0.023 0.000 2.110 267 E HA -0.211 4.157 4.350 0.031 0.000 0.193 267 E C 1.968 178.600 176.600 0.054 0.000 0.988 267 E CA 1.211 57.633 56.400 0.036 0.000 0.804 267 E CB -0.165 29.549 29.700 0.025 0.000 0.745 267 E HN 0.185 nan 8.360 nan 0.000 0.458 268 R N -0.048 120.479 120.500 0.047 0.000 2.090 268 R HA 0.034 4.393 4.340 0.031 0.000 0.228 268 R C 2.664 179.029 176.300 0.109 0.000 1.110 268 R CA 1.071 57.210 56.100 0.064 0.000 0.973 268 R CB -0.217 30.107 30.300 0.040 0.000 0.869 268 R HN 0.231 nan 8.270 nan 0.000 0.440 269 I N 0.776 121.400 120.570 0.090 0.000 2.163 269 I HA -0.317 3.872 4.170 0.031 0.000 0.243 269 I C 2.597 178.893 176.117 0.298 0.000 1.085 269 I CA 1.511 62.893 61.300 0.136 0.000 1.347 269 I CB -0.410 37.580 38.000 -0.017 0.000 1.044 269 I HN 0.204 nan 8.210 nan 0.000 0.408 270 A N 0.008 122.950 122.820 0.204 0.000 1.873 270 A HA -0.243 4.095 4.320 0.031 0.000 0.215 270 A C 2.357 180.079 177.584 0.231 0.000 1.186 270 A CA 1.656 53.828 52.037 0.225 0.000 0.616 270 A CB -0.639 18.442 19.000 0.136 0.000 0.823 270 A HN 0.456 nan 8.150 nan 0.000 0.442 271 E N 0.445 120.744 120.200 0.164 0.000 2.070 271 E HA -0.269 4.099 4.350 0.031 0.000 0.197 271 E C 1.470 178.162 176.600 0.153 0.000 1.004 271 E CA 1.775 58.252 56.400 0.128 0.000 0.805 271 E CB -0.296 29.455 29.700 0.084 0.000 0.744 271 E HN 0.546 nan 8.360 nan 0.000 0.451 272 N N -0.217 118.603 118.700 0.200 0.000 2.381 272 N HA -0.129 4.630 4.740 0.031 0.000 0.182 272 N C 1.357 176.980 175.510 0.190 0.000 1.025 272 N CA 0.577 53.747 53.050 0.200 0.000 0.888 272 N CB -0.430 38.214 38.487 0.262 0.000 0.965 272 N HN 0.184 nan 8.380 nan 0.000 0.438 273 F N 0.999 120.994 119.950 0.074 0.000 2.615 273 F HA 0.163 4.708 4.527 0.030 0.000 0.297 273 F C 1.152 177.016 175.800 0.106 0.000 1.124 273 F CA 0.340 58.319 58.000 -0.034 0.000 1.451 273 F CB 0.270 39.176 39.000 -0.157 0.000 1.103 273 F HN -0.221 nan 8.300 nan 0.000 0.569 274 K N 1.140 121.623 120.400 0.138 0.000 2.751 274 K HA 0.195 4.533 4.320 0.031 0.000 0.252 274 K C 0.282 176.933 176.600 0.085 0.000 1.277 274 K CA 0.079 56.441 56.287 0.126 0.000 1.226 274 K CB -0.149 32.429 32.500 0.130 0.000 1.658 274 K HN 0.200 nan 8.250 nan 0.000 0.303 275 V N -1.730 118.172 119.914 -0.021 0.000 3.252 275 V HA 0.255 4.394 4.120 0.031 0.000 0.320 275 V C 0.279 176.190 176.094 -0.304 0.000 1.459 275 V CA -0.279 61.980 62.300 -0.069 0.000 1.095 275 V CB -0.540 31.139 31.823 -0.240 0.000 0.997 275 V HN 0.264 nan 8.190 nan 0.000 0.469 276 F N 2.436 122.337 119.950 -0.081 0.000 2.641 276 F HA 0.373 4.918 4.527 0.031 0.000 0.302 276 F C 1.314 177.095 175.800 -0.030 0.000 1.098 276 F CA 0.110 58.043 58.000 -0.112 0.000 1.318 276 F CB 0.517 39.417 39.000 -0.167 0.000 1.035 276 F HN 0.405 nan 8.300 nan 0.000 0.551 277 D N -0.448 120.069 120.400 0.195 0.000 2.563 277 D HA 0.106 4.764 4.640 0.031 0.000 0.237 277 D C -0.117 176.336 176.300 0.256 0.000 1.282 277 D CA -0.078 54.033 54.000 0.185 0.000 0.816 277 D CB -0.515 40.383 40.800 0.163 0.000 1.066 277 D HN 0.151 nan 8.370 nan 0.000 0.501 278 F N -0.694 119.240 119.950 -0.026 0.000 2.662 278 F HA 0.770 5.316 4.527 0.031 0.000 0.312 278 F C -1.554 174.198 175.800 -0.080 0.000 1.113 278 F CA -1.212 56.768 58.000 -0.033 0.000 0.951 278 F CB 1.224 40.205 39.000 -0.032 0.000 1.344 278 F HN -0.270 nan 8.300 nan 0.000 0.462 279 E N 2.474 122.540 120.200 -0.223 0.000 2.256 279 E HA 0.511 4.880 4.350 0.031 0.000 0.268 279 E C -1.367 175.065 176.600 -0.281 0.000 0.877 279 E CA -0.868 55.330 56.400 -0.337 0.000 0.757 279 E CB 2.792 32.421 29.700 -0.118 0.000 1.183 279 E HN 0.620 nan 8.360 nan 0.000 0.418 280 L N 2.461 123.464 121.223 -0.366 0.000 2.380 280 L HA 0.194 4.553 4.340 0.031 0.000 0.273 280 L C 0.789 177.643 176.870 -0.027 0.000 1.138 280 L CA -0.292 54.436 54.840 -0.186 0.000 0.832 280 L CB 0.681 42.653 42.059 -0.146 0.000 1.124 280 L HN 0.593 nan 8.230 nan 0.000 0.454 281 S N 1.178 116.926 115.700 0.080 0.000 2.608 281 S HA 0.100 4.589 4.470 0.031 0.000 0.261 281 S C 1.141 175.758 174.600 0.030 0.000 1.314 281 S CA -0.483 57.752 58.200 0.059 0.000 0.992 281 S CB 1.315 64.565 63.200 0.083 0.000 0.935 281 S HN 0.607 nan 8.310 nan 0.000 0.564 282 S N 0.470 116.180 115.700 0.017 0.000 2.383 282 S HA -0.192 4.296 4.470 0.031 0.000 0.229 282 S C 1.943 176.549 174.600 0.011 0.000 1.030 282 S CA 1.509 59.714 58.200 0.009 0.000 1.002 282 S CB -0.606 62.596 63.200 0.002 0.000 0.829 282 S HN 0.835 nan 8.310 nan 0.000 0.467 283 Q N 0.912 120.721 119.800 0.015 0.000 2.084 283 Q HA -0.186 4.173 4.340 0.031 0.000 0.202 283 Q C 1.259 177.260 176.000 0.002 0.000 0.978 283 Q CA 1.541 57.348 55.803 0.008 0.000 0.844 283 Q CB -0.116 28.631 28.738 0.014 0.000 0.898 283 Q HN 0.388 nan 8.270 nan 0.000 0.426 284 D N 0.028 120.445 120.400 0.029 0.000 2.104 284 D HA -0.190 4.468 4.640 0.031 0.000 0.194 284 D C 1.934 178.216 176.300 -0.030 0.000 0.994 284 D CA 1.217 55.230 54.000 0.023 0.000 0.830 284 D CB -0.104 40.752 40.800 0.092 0.000 0.959 284 D HN 0.333 nan 8.370 nan 0.000 0.452 285 M N 0.430 120.041 119.600 0.018 0.000 2.086 285 M HA -0.101 4.398 4.480 0.031 0.000 0.261 285 M C 2.283 178.607 176.300 0.040 0.000 1.067 285 M CA 1.230 56.583 55.300 0.087 0.000 1.116 285 M CB -1.386 31.274 32.600 0.101 0.000 1.348 285 M HN -0.044 nan 8.290 nan 0.000 0.407 286 T N 0.513 115.063 114.554 -0.006 0.000 2.788 286 T HA -0.105 4.263 4.350 0.031 0.000 0.268 286 T C 1.821 176.445 174.700 -0.127 0.000 1.044 286 T CA 1.860 63.938 62.100 -0.036 0.000 1.139 286 T CB -0.312 68.541 68.868 -0.025 0.000 0.867 286 T HN 0.417 nan 8.240 nan 0.000 0.454 287 T N 2.425 116.876 114.554 -0.173 0.000 2.708 287 T HA 0.029 4.397 4.350 0.031 0.000 0.266 287 T C 1.983 176.235 174.700 -0.747 0.000 1.037 287 T CA 0.901 62.806 62.100 -0.326 0.000 1.146 287 T CB -0.465 68.288 68.868 -0.191 0.000 0.865 287 T HN 0.248 nan 8.240 nan 0.000 0.435 288 L N 0.413 121.272 121.223 -0.606 0.000 2.046 288 L HA -0.055 4.303 4.340 0.031 0.000 0.208 288 L C 2.464 178.999 176.870 -0.557 0.000 1.077 288 L CA 1.114 55.472 54.840 -0.803 0.000 0.747 288 L CB -0.614 40.829 42.059 -1.027 0.000 0.896 288 L HN 0.241 nan 8.230 nan 0.000 0.432 289 L N -0.397 120.703 121.223 -0.205 0.000 2.127 289 L HA -0.201 4.158 4.340 0.031 0.000 0.211 289 L C 2.739 179.580 176.870 -0.049 0.000 1.089 289 L CA 1.415 56.272 54.840 0.030 0.000 0.757 289 L CB -0.590 41.524 42.059 0.091 0.000 0.899 289 L HN 0.410 nan 8.230 nan 0.000 0.434 290 S N -1.315 114.265 115.700 -0.202 0.000 2.507 290 S HA -0.147 4.342 4.470 0.031 0.000 0.235 290 S C 1.558 176.206 174.600 0.081 0.000 0.988 290 S CA 0.446 58.591 58.200 -0.091 0.000 0.944 290 S CB -0.440 62.688 63.200 -0.120 0.000 0.762 290 S HN 0.391 nan 8.310 nan 0.000 0.526 291 Y N 2.002 122.359 120.300 0.094 0.000 2.529 291 Y HA 0.375 4.944 4.550 0.031 0.000 0.290 291 Y C 0.963 177.010 175.900 0.245 0.000 1.177 291 Y CA -1.641 56.558 58.100 0.166 0.000 1.305 291 Y CB -1.598 36.983 38.460 0.202 0.000 1.047 291 Y HN 0.335 nan 8.280 nan 0.000 0.522 292 N N 2.279 121.166 118.700 0.312 0.000 2.412 292 N HA -0.051 4.708 4.740 0.031 0.000 0.254 292 N C 0.774 176.420 175.510 0.227 0.000 1.232 292 N CA 0.286 53.504 53.050 0.280 0.000 0.880 292 N CB 0.402 38.995 38.487 0.177 0.000 1.076 292 N HN 0.418 nan 8.380 nan 0.000 0.458 293 R N 1.172 121.820 120.500 0.246 0.000 2.544 293 R HA 0.274 4.633 4.340 0.031 0.000 0.426 293 R C -0.451 175.973 176.300 0.207 0.000 0.943 293 R CA -0.415 55.786 56.100 0.168 0.000 1.162 293 R CB -1.151 29.187 30.300 0.064 0.000 1.588 293 R HN 0.631 nan 8.270 nan 0.000 0.563 294 N N 0.505 119.335 118.700 0.217 0.000 2.735 294 N HA -0.227 4.531 4.740 0.031 0.000 0.248 294 N C -1.316 174.339 175.510 0.243 0.000 1.083 294 N CA 0.935 54.092 53.050 0.178 0.000 0.703 294 N CB -0.785 37.777 38.487 0.125 0.000 1.005 294 N HN 0.534 nan 8.380 nan 0.000 0.550 295 W N 1.884 123.279 121.300 0.158 0.000 2.316 295 W HA 0.394 5.074 4.660 0.033 0.000 0.308 295 W C -0.056 176.617 176.519 0.257 0.000 1.106 295 W CA -0.819 56.642 57.345 0.194 0.000 1.262 295 W CB 0.565 30.152 29.460 0.211 0.000 1.233 295 W HN -0.043 nan 8.180 nan 0.000 0.447 296 R N 5.077 125.323 120.500 -0.423 0.000 2.393 296 R HA 0.283 4.641 4.340 0.031 0.000 0.310 296 R C 0.709 176.625 176.300 -0.640 0.000 0.968 296 R CA -0.677 55.172 56.100 -0.418 0.000 0.867 296 R CB 1.904 32.048 30.300 -0.259 0.000 1.124 296 R HN 0.485 nan 8.270 nan 0.000 0.450 297 V N 1.240 120.918 119.914 -0.393 0.000 2.261 297 V HA -0.207 3.932 4.120 0.031 0.000 0.246 297 V C 0.835 177.203 176.094 0.457 0.000 1.047 297 V CA 1.385 63.707 62.300 0.038 0.000 1.015 297 V CB 0.048 32.021 31.823 0.251 0.000 0.642 297 V HN 0.750 nan 8.190 nan 0.000 0.446 298 C N 1.261 120.797 119.300 0.395 0.000 2.294 298 C HA 0.805 5.284 4.460 0.031 0.000 0.319 298 C C 0.186 175.449 174.990 0.455 0.000 1.164 298 C CA -0.362 58.984 59.018 0.547 0.000 1.497 298 C CB -1.086 27.105 27.740 0.752 0.000 2.061 298 C HN 0.552 nan 8.230 nan 0.000 0.438 299 A N 4.815 127.786 122.820 0.250 0.000 2.572 299 A HA 0.882 5.221 4.320 0.031 0.000 0.295 299 A C -1.940 175.600 177.584 -0.075 0.000 1.072 299 A CA -0.414 51.748 52.037 0.207 0.000 0.691 299 A CB 1.388 20.488 19.000 0.168 0.000 1.291 299 A HN 0.694 nan 8.150 nan 0.000 0.404 300 L N 2.410 123.622 121.223 -0.018 0.000 2.580 300 L HA 0.335 4.694 4.340 0.031 0.000 0.266 300 L C 0.454 177.241 176.870 -0.138 0.000 0.955 300 L CA -0.455 54.282 54.840 -0.170 0.000 0.886 300 L CB 1.590 43.541 42.059 -0.181 0.000 1.263 300 L HN 0.800 nan 8.230 nan 0.000 0.406 301 L N 1.922 123.045 121.223 -0.166 0.000 2.079 301 L HA -0.154 4.204 4.340 0.031 0.000 0.210 301 L C 2.071 178.850 176.870 -0.152 0.000 1.081 301 L CA 2.165 56.914 54.840 -0.151 0.000 0.752 301 L CB -0.107 41.880 42.059 -0.120 0.000 0.896 301 L HN 0.973 nan 8.230 nan 0.000 0.433 302 S N -1.738 113.876 115.700 -0.143 0.000 2.465 302 S HA -0.172 4.316 4.470 0.031 0.000 0.241 302 S C 1.623 176.158 174.600 -0.107 0.000 1.000 302 S CA 1.169 59.297 58.200 -0.120 0.000 0.964 302 S CB -0.783 62.342 63.200 -0.124 0.000 0.763 302 S HN 0.553 nan 8.310 nan 0.000 0.512 303 C N 1.928 121.167 119.300 -0.101 0.000 3.183 303 C HA 0.333 4.812 4.460 0.031 0.000 0.285 303 C C 2.586 177.467 174.990 -0.180 0.000 1.313 303 C CA 0.008 58.996 59.018 -0.051 0.000 1.711 303 C CB -1.108 26.667 27.740 0.060 0.000 2.135 303 C HN 0.819 nan 8.230 nan 0.000 0.651 304 T N -0.481 113.801 114.554 -0.453 0.000 3.051 304 T HA -0.108 4.261 4.350 0.031 0.000 0.269 304 T C 1.532 176.083 174.700 -0.249 0.000 1.127 304 T CA 1.720 63.325 62.100 -0.826 0.000 1.107 304 T CB -0.374 68.138 68.868 -0.593 0.000 0.898 304 T HN 0.594 nan 8.240 nan 0.000 0.517 305 S N -0.403 115.242 115.700 -0.091 0.000 2.535 305 S HA 0.101 4.589 4.470 0.031 0.000 0.214 305 S C 0.719 175.358 174.600 0.064 0.000 0.980 305 S CA -0.703 57.498 58.200 0.001 0.000 0.907 305 S CB -0.691 62.485 63.200 -0.041 0.000 0.790 305 S HN 0.649 nan 8.310 nan 0.000 0.510 306 H N 3.577 122.653 119.070 0.011 0.000 3.001 306 H HA 0.060 4.632 4.556 0.027 0.000 0.334 306 H C 1.520 176.897 175.328 0.082 0.000 1.034 306 H CA 1.202 57.277 56.048 0.045 0.000 1.420 306 H CB 0.933 30.739 29.762 0.074 0.000 1.405 306 H HN 0.496 nan 8.280 nan 0.000 0.593 307 K N 3.200 123.626 120.400 0.044 0.000 2.152 307 K HA -0.132 4.206 4.320 0.031 0.000 0.206 307 K C 0.120 176.841 176.600 0.200 0.000 1.048 307 K CA 1.800 58.146 56.287 0.098 0.000 0.933 307 K CB 0.264 32.759 32.500 -0.008 0.000 0.721 307 K HN 0.441 nan 8.250 nan 0.000 0.447 308 D N 0.084 120.669 120.400 0.309 0.000 2.342 308 D HA -0.026 4.633 4.640 0.031 0.000 0.221 308 D C -0.383 175.897 176.300 -0.033 0.000 1.101 308 D CA -0.230 53.831 54.000 0.101 0.000 0.837 308 D CB -0.265 40.551 40.800 0.028 0.000 0.938 308 D HN 0.192 nan 8.370 nan 0.000 0.508 309 Y N 3.587 123.857 120.300 -0.050 0.000 2.721 309 Y HA -0.003 4.563 4.550 0.028 0.000 0.329 309 Y C -1.306 174.386 175.900 -0.346 0.000 1.211 309 Y CA -1.054 56.902 58.100 -0.240 0.000 1.512 309 Y CB 0.978 39.304 38.460 -0.223 0.000 1.249 309 Y HN -0.076 nan 8.280 nan 0.000 0.549 310 P HA -0.019 nan 4.420 nan 0.000 0.245 310 P C -0.061 176.869 177.300 -0.618 0.000 1.203 310 P CA 0.854 63.453 63.100 -0.834 0.000 0.792 310 P CB 0.288 31.430 31.700 -0.929 0.000 0.997 311 F N -0.879 118.641 119.950 -0.716 0.000 2.750 311 F HA 0.256 4.805 4.527 0.037 0.000 0.297 311 F C 1.913 177.718 175.800 0.009 0.000 1.138 311 F CA -0.725 57.116 58.000 -0.264 0.000 1.346 311 F CB -0.908 37.973 39.000 -0.198 0.000 0.965 311 F HN -0.023 nan 8.300 nan 0.000 0.514 312 H N -0.534 118.707 119.070 0.286 0.000 2.448 312 H HA 0.051 4.625 4.556 0.029 0.000 0.292 312 H C 0.758 176.155 175.328 0.116 0.000 1.035 312 H CA 0.418 56.598 56.048 0.219 0.000 1.349 312 H CB 0.100 29.968 29.762 0.177 0.000 1.425 312 H HN 0.207 nan 8.280 nan 0.000 0.539 313 E N 1.435 121.745 120.200 0.183 0.000 2.415 313 E HA -0.056 4.313 4.350 0.031 0.000 0.262 313 E C 1.440 178.056 176.600 0.028 0.000 1.038 313 E CA 0.035 56.455 56.400 0.033 0.000 0.921 313 E CB 0.991 30.651 29.700 -0.067 0.000 0.950 313 E HN 0.307 nan 8.360 nan 0.000 0.438 314 E N 2.516 122.685 120.200 -0.051 0.000 2.058 314 E HA -0.158 4.210 4.350 0.031 0.000 0.194 314 E C 0.011 176.729 176.600 0.196 0.000 0.997 314 E CA 1.281 57.725 56.400 0.074 0.000 0.801 314 E CB 0.071 29.841 29.700 0.117 0.000 0.746 314 E HN 0.411 nan 8.360 nan 0.000 0.450 315 F N 0.000 119.966 119.950 0.026 0.000 2.286 315 F HA 0.000 4.547 4.527 0.033 0.000 0.279 315 F CA 0.000 58.029 58.000 0.048 0.000 1.383 315 F CB 0.000 39.018 39.000 0.030 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574