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 2pdx_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 LRDTSHKDYP FH 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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 S N 0.413 116.086 115.700 -0.046 0.000 2.496 2 S HA 0.198 4.687 4.470 0.032 0.000 0.224 2 S C 0.717 175.320 174.600 0.004 0.000 0.996 2 S CA 0.520 58.681 58.200 -0.064 0.000 0.927 2 S CB -0.063 62.991 63.200 -0.244 0.000 0.774 2 S HN 0.699 nan 8.310 nan 0.000 0.524 3 R N -0.093 120.398 120.500 -0.015 0.000 2.795 3 R HA 0.642 5.001 4.340 0.032 0.000 0.275 3 R C -1.462 174.812 176.300 -0.044 0.000 0.981 3 R CA -0.696 55.382 56.100 -0.036 0.000 0.917 3 R CB 1.940 32.216 30.300 -0.039 0.000 1.202 3 R HN 0.295 nan 8.270 nan 0.000 0.469 4 I N 2.269 122.795 120.570 -0.074 0.000 2.530 4 I HA 0.278 4.467 4.170 0.032 0.000 0.297 4 I C -0.713 175.361 176.117 -0.072 0.000 1.011 4 I CA -1.120 60.140 61.300 -0.067 0.000 1.107 4 I CB 1.666 39.623 38.000 -0.072 0.000 1.285 4 I HN 0.380 nan 8.210 nan 0.000 0.436 5 L N 7.643 128.837 121.223 -0.047 0.000 2.313 5 L HA 0.286 4.646 4.340 0.032 0.000 0.282 5 L C -0.841 176.010 176.870 -0.031 0.000 1.092 5 L CA -0.236 54.585 54.840 -0.032 0.000 0.831 5 L CB 0.986 43.032 42.059 -0.021 0.000 1.159 5 L HN 0.515 nan 8.230 nan 0.000 0.442 6 L N 4.965 126.177 121.223 -0.019 0.000 2.439 6 L HA 0.190 4.549 4.340 0.032 0.000 0.261 6 L C 1.724 178.599 176.870 0.008 0.000 1.153 6 L CA 0.225 55.063 54.840 -0.003 0.000 0.808 6 L CB 0.602 42.678 42.059 0.028 0.000 1.126 6 L HN 0.680 nan 8.230 nan 0.000 0.460 7 N N 0.138 118.846 118.700 0.012 0.000 2.575 7 N HA -0.121 4.639 4.740 0.032 0.000 0.192 7 N C 0.300 175.832 175.510 0.036 0.000 1.200 7 N CA 0.388 53.450 53.050 0.020 0.000 0.897 7 N CB -0.158 38.340 38.487 0.018 0.000 0.990 7 N HN 0.681 nan 8.380 nan 0.000 0.449 8 N N -0.220 118.499 118.700 0.031 0.000 2.236 8 N HA 0.099 4.858 4.740 0.032 0.000 0.196 8 N C 1.111 176.628 175.510 0.010 0.000 1.114 8 N CA 0.540 53.602 53.050 0.019 0.000 0.859 8 N CB 0.309 38.792 38.487 -0.006 0.000 0.982 8 N HN 0.330 nan 8.380 nan 0.000 0.493 9 G N -0.870 107.939 108.800 0.015 0.000 2.195 9 G HA2 -0.161 3.818 3.960 0.032 0.000 0.246 9 G HA3 -0.161 3.818 3.960 0.032 0.000 0.246 9 G C 0.188 175.097 174.900 0.016 0.000 0.984 9 G CA 0.210 45.316 45.100 0.010 0.000 0.633 9 G HN 0.826 nan 8.290 nan 0.000 0.525 10 A N -0.152 122.690 122.820 0.036 0.000 2.269 10 A HA 0.796 5.135 4.320 0.032 0.000 0.319 10 A C 0.214 177.837 177.584 0.066 0.000 1.110 10 A CA -0.330 51.749 52.037 0.070 0.000 0.847 10 A CB 0.864 19.938 19.000 0.124 0.000 1.161 10 A HN 0.274 nan 8.150 nan 0.000 0.497 11 K N 0.662 121.105 120.400 0.071 0.000 2.159 11 K HA 0.491 4.830 4.320 0.032 0.000 0.266 11 K C -0.955 175.604 176.600 -0.068 0.000 0.975 11 K CA -0.136 56.153 56.287 0.003 0.000 0.865 11 K CB 1.804 34.306 32.500 0.004 0.000 1.087 11 K HN 0.762 nan 8.250 nan 0.000 0.446 12 M N 4.438 123.870 119.600 -0.280 0.000 2.243 12 M HA 0.353 4.853 4.480 0.032 0.000 0.324 12 M C -2.583 173.469 176.300 -0.414 0.000 1.031 12 M CA -2.052 52.790 55.300 -0.763 0.000 0.949 12 M CB 1.841 33.855 32.600 -0.975 0.000 1.615 12 M HN 0.177 nan 8.290 nan 0.000 0.430 13 P HA 0.043 nan 4.420 nan 0.000 0.267 13 P C 0.512 177.852 177.300 0.067 0.000 1.205 13 P CA 0.088 63.176 63.100 -0.019 0.000 0.765 13 P CB 0.160 31.946 31.700 0.143 0.000 0.828 14 I N 0.995 121.616 120.570 0.084 0.000 3.001 14 I HA 0.041 4.230 4.170 0.032 0.000 0.268 14 I C 0.249 176.446 176.117 0.133 0.000 1.267 14 I CA 0.983 62.333 61.300 0.083 0.000 1.472 14 I CB -0.095 37.930 38.000 0.042 0.000 1.089 14 I HN 0.090 nan 8.210 nan 0.000 0.468 15 L N 2.381 123.727 121.223 0.205 0.000 2.305 15 L HA 0.832 5.191 4.340 0.032 0.000 0.284 15 L C 0.024 177.032 176.870 0.230 0.000 1.013 15 L CA -0.328 54.620 54.840 0.182 0.000 0.819 15 L CB 0.938 43.090 42.059 0.155 0.000 1.227 15 L HN 0.173 nan 8.230 nan 0.000 0.417 16 G N 3.771 112.599 108.800 0.046 0.000 2.658 16 G HA2 0.548 4.528 3.960 0.032 0.000 0.292 16 G HA3 0.548 4.528 3.960 0.032 0.000 0.292 16 G C -1.949 173.017 174.900 0.110 0.000 1.320 16 G CA -0.746 44.254 45.100 -0.166 0.000 0.933 16 G HN 0.566 nan 8.290 nan 0.000 0.476 17 L N 1.403 122.662 121.223 0.060 0.000 2.264 17 L HA 0.708 5.067 4.340 0.032 0.000 0.289 17 L C 0.787 177.648 176.870 -0.015 0.000 1.044 17 L CA -0.268 54.546 54.840 -0.043 0.000 0.807 17 L CB 0.848 42.728 42.059 -0.298 0.000 1.192 17 L HN 0.640 nan 8.230 nan 0.000 0.425 18 G N 2.048 110.863 108.800 0.025 0.000 2.503 18 G HA2 0.411 4.390 3.960 0.032 0.000 0.257 18 G HA3 0.411 4.390 3.960 0.032 0.000 0.257 18 G C 0.449 175.373 174.900 0.040 0.000 1.214 18 G CA 0.295 45.436 45.100 0.069 0.000 0.839 18 G HN 0.809 nan 8.290 nan 0.000 0.559 19 T N -2.709 111.899 114.554 0.089 0.000 3.058 19 T HA 0.059 4.428 4.350 0.032 0.000 0.278 19 T C 0.159 174.842 174.700 -0.028 0.000 0.974 19 T CA -0.524 61.616 62.100 0.068 0.000 0.893 19 T CB -0.063 68.905 68.868 0.167 0.000 1.138 19 T HN 0.460 nan 8.240 nan 0.000 0.529 20 W N 3.779 124.781 121.300 -0.497 0.000 2.251 20 W HA 0.448 5.129 4.660 0.036 0.000 0.327 20 W C 0.525 176.818 176.519 -0.375 0.000 1.361 20 W CA -0.491 56.334 57.345 -0.866 0.000 1.234 20 W CB 0.082 28.889 29.460 -1.089 0.000 1.212 20 W HN 0.402 nan 8.180 nan 0.000 0.557 21 K N 2.129 122.289 120.400 -0.400 0.000 3.548 21 K HA -0.179 4.161 4.320 0.032 0.000 0.296 21 K C 0.232 176.694 176.600 -0.229 0.000 1.324 21 K CA 1.015 57.034 56.287 -0.447 0.000 0.976 21 K CB -1.825 30.194 32.500 -0.801 0.000 1.294 21 K HN 0.379 nan 8.250 nan 0.000 0.464 22 S N 2.573 118.188 115.700 -0.141 0.000 2.465 22 S HA 0.205 4.694 4.470 0.032 0.000 0.280 22 S C -2.177 172.398 174.600 -0.041 0.000 1.232 22 S CA -0.851 57.299 58.200 -0.083 0.000 1.066 22 S CB 0.573 63.743 63.200 -0.051 0.000 0.929 22 S HN 0.003 nan 8.310 nan 0.000 0.494 23 P HA 0.110 nan 4.420 nan 0.000 0.268 23 P C -1.838 175.461 177.300 -0.001 0.000 1.205 23 P CA -1.285 61.803 63.100 -0.020 0.000 0.771 23 P CB 0.024 31.707 31.700 -0.028 0.000 0.858 24 P HA -0.155 nan 4.420 nan 0.000 0.216 24 P C 1.382 178.689 177.300 0.012 0.000 1.150 24 P CA 1.868 64.982 63.100 0.023 0.000 0.843 24 P CB -0.412 31.307 31.700 0.031 0.000 0.787 25 G N -1.055 107.747 108.800 0.005 0.000 2.920 25 G HA2 -0.130 3.849 3.960 0.032 0.000 0.208 25 G HA3 -0.130 3.849 3.960 0.032 0.000 0.208 25 G C 1.342 176.238 174.900 -0.006 0.000 1.159 25 G CA 0.209 45.309 45.100 0.000 0.000 0.784 25 G HN 0.330 nan 8.290 nan 0.000 0.535 26 Q N -1.092 118.702 119.800 -0.011 0.000 2.280 26 Q HA 0.228 4.587 4.340 0.032 0.000 0.244 26 Q C 2.129 178.116 176.000 -0.021 0.000 0.847 26 Q CA -0.127 55.665 55.803 -0.019 0.000 0.945 26 Q CB 0.795 29.517 28.738 -0.027 0.000 1.115 26 Q HN 0.263 nan 8.270 nan 0.000 0.513 27 V N 0.392 120.298 119.914 -0.014 0.000 2.719 27 V HA -0.151 3.988 4.120 0.032 0.000 0.252 27 V C 1.808 177.892 176.094 -0.016 0.000 1.065 27 V CA 1.909 64.200 62.300 -0.016 0.000 1.086 27 V CB -0.030 31.794 31.823 0.002 0.000 0.700 27 V HN 0.348 nan 8.190 nan 0.000 0.467 28 T N 0.197 114.745 114.554 -0.009 0.000 2.652 28 T HA -0.171 4.199 4.350 0.032 0.000 0.267 28 T C 1.827 176.515 174.700 -0.020 0.000 1.039 28 T CA 1.845 63.939 62.100 -0.010 0.000 1.153 28 T CB -0.232 68.633 68.868 -0.005 0.000 0.863 28 T HN 0.451 nan 8.240 nan 0.000 0.428 29 E N 0.904 121.091 120.200 -0.021 0.000 2.150 29 E HA 0.050 4.419 4.350 0.032 0.000 0.193 29 E C 2.453 179.030 176.600 -0.038 0.000 0.985 29 E CA 0.913 57.298 56.400 -0.025 0.000 0.814 29 E CB -0.508 29.180 29.700 -0.020 0.000 0.752 29 E HN 0.499 nan 8.360 nan 0.000 0.466 30 A N 0.728 123.520 122.820 -0.047 0.000 1.902 30 A HA -0.130 4.210 4.320 0.032 0.000 0.217 30 A C 2.554 180.077 177.584 -0.102 0.000 1.181 30 A CA 1.405 53.399 52.037 -0.072 0.000 0.623 30 A CB -0.534 18.421 19.000 -0.075 0.000 0.818 30 A HN 0.148 nan 8.150 nan 0.000 0.443 31 V N -0.056 119.810 119.914 -0.081 0.000 2.453 31 V HA -0.215 3.924 4.120 0.032 0.000 0.247 31 V C 2.382 178.434 176.094 -0.070 0.000 1.048 31 V CA 2.146 64.393 62.300 -0.088 0.000 1.049 31 V CB -0.617 31.177 31.823 -0.048 0.000 0.672 31 V HN 0.530 nan 8.190 nan 0.000 0.457 32 K N -0.176 120.195 120.400 -0.048 0.000 2.032 32 K HA -0.149 4.190 4.320 0.032 0.000 0.209 32 K C 2.088 178.665 176.600 -0.040 0.000 1.048 32 K CA 1.475 57.741 56.287 -0.035 0.000 0.927 32 K CB -0.429 32.057 32.500 -0.024 0.000 0.712 32 K HN 0.305 nan 8.250 nan 0.000 0.441 33 V N 1.337 121.222 119.914 -0.048 0.000 2.295 33 V HA -0.274 3.865 4.120 0.032 0.000 0.246 33 V C 2.344 178.404 176.094 -0.057 0.000 1.049 33 V CA 2.051 64.326 62.300 -0.042 0.000 1.024 33 V CB -0.687 31.113 31.823 -0.038 0.000 0.648 33 V HN 0.386 nan 8.190 nan 0.000 0.447 34 A N -0.065 122.677 122.820 -0.129 0.000 1.883 34 A HA -0.213 4.127 4.320 0.032 0.000 0.217 34 A C 2.168 179.729 177.584 -0.038 0.000 1.186 34 A CA 2.168 54.075 52.037 -0.216 0.000 0.624 34 A CB -0.577 18.082 19.000 -0.568 0.000 0.822 34 A HN 0.522 nan 8.150 nan 0.000 0.444 35 I N -0.278 120.265 120.570 -0.044 0.000 2.252 35 I HA -0.212 3.978 4.170 0.032 0.000 0.245 35 I C 1.820 177.921 176.117 -0.027 0.000 1.102 35 I CA 1.295 62.588 61.300 -0.012 0.000 1.385 35 I CB -0.485 37.511 38.000 -0.006 0.000 1.064 35 I HN 0.226 nan 8.210 nan 0.000 0.414 36 D N 0.593 120.977 120.400 -0.026 0.000 2.133 36 D HA -0.159 4.500 4.640 0.032 0.000 0.195 36 D C 2.250 178.529 176.300 -0.035 0.000 0.997 36 D CA 1.201 55.188 54.000 -0.022 0.000 0.840 36 D CB -0.249 40.543 40.800 -0.012 0.000 0.947 36 D HN 0.140 nan 8.370 nan 0.000 0.452 37 V N -0.860 119.024 119.914 -0.051 0.000 3.041 37 V HA 0.096 4.236 4.120 0.032 0.000 0.260 37 V C 1.826 177.744 176.094 -0.293 0.000 1.105 37 V CA 1.440 63.686 62.300 -0.091 0.000 1.125 37 V CB 0.332 32.143 31.823 -0.019 0.000 0.730 37 V HN 0.480 nan 8.190 nan 0.000 0.479 38 G N -2.187 106.405 108.800 -0.346 0.000 2.318 38 G HA2 -0.189 3.790 3.960 0.032 0.000 0.172 38 G HA3 -0.189 3.790 3.960 0.032 0.000 0.172 38 G C -0.071 174.497 174.900 -0.552 0.000 1.002 38 G CA -0.395 44.443 45.100 -0.436 0.000 0.697 38 G HN 0.344 nan 8.290 nan 0.000 0.483 39 Y N 1.061 120.929 120.300 -0.721 0.000 2.597 39 Y HA 0.485 5.054 4.550 0.032 0.000 0.336 39 Y C 1.783 177.665 175.900 -0.029 0.000 1.216 39 Y CA 0.243 58.189 58.100 -0.256 0.000 1.463 39 Y CB 0.601 38.983 38.460 -0.130 0.000 1.303 39 Y HN -0.002 nan 8.280 nan 0.000 0.576 40 R N 0.664 121.327 120.500 0.272 0.000 2.487 40 R HA 0.064 4.423 4.340 0.032 0.000 0.272 40 R C -0.542 175.963 176.300 0.342 0.000 0.928 40 R CA -0.007 56.238 56.100 0.243 0.000 1.077 40 R CB 0.126 30.544 30.300 0.197 0.000 1.265 40 R HN 0.786 nan 8.270 nan 0.000 0.537 41 H N 0.683 119.916 119.070 0.272 0.000 2.547 41 H HA 0.418 4.993 4.556 0.032 0.000 0.342 41 H C -0.953 174.527 175.328 0.252 0.000 1.048 41 H CA -0.664 55.556 56.048 0.287 0.000 1.204 41 H CB 1.248 31.157 29.762 0.245 0.000 1.493 41 H HN -0.200 nan 8.280 nan 0.000 0.511 42 I N 4.363 125.183 120.570 0.416 0.000 2.436 42 I HA 0.107 4.296 4.170 0.032 0.000 0.289 42 I C -0.399 175.896 176.117 0.296 0.000 1.010 42 I CA -0.604 60.830 61.300 0.224 0.000 1.098 42 I CB 1.351 39.432 38.000 0.135 0.000 1.266 42 I HN 0.731 nan 8.210 nan 0.000 0.434 43 D N 5.412 125.930 120.400 0.196 0.000 2.317 43 D HA 0.492 5.151 4.640 0.032 0.000 0.234 43 D C -0.716 175.727 176.300 0.237 0.000 1.112 43 D CA 0.130 54.272 54.000 0.236 0.000 0.840 43 D CB 0.844 41.768 40.800 0.206 0.000 1.078 43 D HN 0.526 nan 8.370 nan 0.000 0.486 44 C N 2.796 122.206 119.300 0.182 0.000 2.822 44 C HA 1.044 5.523 4.460 0.032 0.000 0.341 44 C C -0.280 174.635 174.990 -0.125 0.000 1.301 44 C CA -0.669 58.435 59.018 0.142 0.000 1.706 44 C CB 0.936 28.735 27.740 0.098 0.000 2.178 44 C HN 0.782 nan 8.230 nan 0.000 0.481 45 A N -0.912 121.699 122.820 -0.348 0.000 2.594 45 A HA 0.579 4.918 4.320 0.032 0.000 0.296 45 A C -0.045 177.370 177.584 -0.282 0.000 1.061 45 A CA -0.242 51.466 52.037 -0.549 0.000 0.689 45 A CB 0.181 18.424 19.000 -1.262 0.000 1.280 45 A HN 1.081 nan 8.150 nan 0.000 0.406 46 H N 1.467 120.427 119.070 -0.183 0.000 2.387 46 H HA -0.113 4.462 4.556 0.032 0.000 0.299 46 H C 1.531 176.723 175.328 -0.227 0.000 1.099 46 H CA 3.097 59.075 56.048 -0.117 0.000 1.315 46 H CB 0.309 30.035 29.762 -0.060 0.000 1.380 46 H HN 0.478 nan 8.280 nan 0.000 0.513 47 V N 0.193 119.789 119.914 -0.531 0.000 3.141 47 V HA -0.170 3.969 4.120 0.032 0.000 0.265 47 V C 1.138 177.013 176.094 -0.366 0.000 1.126 47 V CA 1.130 62.820 62.300 -1.018 0.000 1.141 47 V CB -0.818 30.124 31.823 -1.468 0.000 0.743 47 V HN 0.492 nan 8.190 nan 0.000 0.492 48 Y N 0.127 120.326 120.300 -0.169 0.000 2.561 48 Y HA 0.135 4.705 4.550 0.034 0.000 0.291 48 Y C 1.826 177.748 175.900 0.037 0.000 1.141 48 Y CA -0.153 57.963 58.100 0.027 0.000 1.303 48 Y CB -0.796 37.741 38.460 0.128 0.000 1.015 48 Y HN 0.435 nan 8.280 nan 0.000 0.547 49 Q N 0.046 119.907 119.800 0.102 0.000 2.489 49 Q HA -0.286 4.073 4.340 0.032 0.000 0.259 49 Q C 0.131 176.195 176.000 0.108 0.000 0.934 49 Q CA 1.010 56.864 55.803 0.085 0.000 1.131 49 Q CB -2.108 26.710 28.738 0.134 0.000 1.472 49 Q HN 0.878 nan 8.270 nan 0.000 0.560 50 N N -2.310 116.467 118.700 0.129 0.000 2.240 50 N HA 0.130 4.889 4.740 0.032 0.000 0.240 50 N C 0.519 176.089 175.510 0.100 0.000 1.277 50 N CA -0.396 52.720 53.050 0.110 0.000 0.873 50 N CB 0.505 39.059 38.487 0.112 0.000 1.222 50 N HN 0.116 nan 8.380 nan 0.000 0.507 51 E N 1.155 121.415 120.200 0.100 0.000 2.150 51 E HA -0.175 4.194 4.350 0.032 0.000 0.193 51 E C 1.197 177.832 176.600 0.059 0.000 0.985 51 E CA 0.820 57.269 56.400 0.082 0.000 0.814 51 E CB -0.021 29.732 29.700 0.088 0.000 0.752 51 E HN 0.348 nan 8.360 nan 0.000 0.466 52 N N 1.318 120.054 118.700 0.060 0.000 2.069 52 N HA -0.198 4.562 4.740 0.032 0.000 0.191 52 N C 1.489 177.017 175.510 0.031 0.000 1.031 52 N CA 1.533 54.608 53.050 0.041 0.000 0.852 52 N CB 0.054 38.568 38.487 0.045 0.000 1.018 52 N HN 0.057 nan 8.380 nan 0.000 0.423 53 E N -0.648 119.573 120.200 0.036 0.000 2.107 53 E HA -0.029 4.340 4.350 0.032 0.000 0.191 53 E C 2.074 178.687 176.600 0.021 0.000 0.982 53 E CA 0.626 57.042 56.400 0.026 0.000 0.809 53 E CB -0.199 29.517 29.700 0.028 0.000 0.756 53 E HN 0.109 nan 8.360 nan 0.000 0.459 54 V N 0.590 120.523 119.914 0.031 0.000 2.332 54 V HA -0.243 3.896 4.120 0.032 0.000 0.248 54 V C 2.244 178.345 176.094 0.011 0.000 1.055 54 V CA 2.087 64.403 62.300 0.025 0.000 1.038 54 V CB -1.074 30.776 31.823 0.046 0.000 0.651 54 V HN 0.456 nan 8.190 nan 0.000 0.450 55 G N -0.496 108.310 108.800 0.010 0.000 2.422 55 G HA2 -0.174 3.806 3.960 0.032 0.000 0.218 55 G HA3 -0.174 3.806 3.960 0.032 0.000 0.218 55 G C 1.651 176.546 174.900 -0.008 0.000 1.140 55 G CA 1.060 46.157 45.100 -0.005 0.000 0.775 55 G HN 0.383 nan 8.290 nan 0.000 0.545 56 V N 1.664 121.577 119.914 -0.001 0.000 2.287 56 V HA -0.205 3.935 4.120 0.032 0.000 0.248 56 V C 3.340 179.430 176.094 -0.007 0.000 1.053 56 V CA 2.143 64.441 62.300 -0.003 0.000 1.027 56 V CB -0.970 30.854 31.823 0.001 0.000 0.646 56 V HN 0.474 nan 8.190 nan 0.000 0.447 57 A N -0.179 122.636 122.820 -0.007 0.000 1.908 57 A HA -0.198 4.141 4.320 0.032 0.000 0.218 57 A C 2.187 179.763 177.584 -0.012 0.000 1.181 57 A CA 2.090 54.120 52.037 -0.011 0.000 0.627 57 A CB -0.587 18.404 19.000 -0.014 0.000 0.818 57 A HN 0.519 nan 8.150 nan 0.000 0.445 58 I N -0.628 119.934 120.570 -0.013 0.000 2.226 58 I HA -0.279 3.910 4.170 0.032 0.000 0.245 58 I C 2.746 178.852 176.117 -0.020 0.000 1.100 58 I CA 1.232 62.522 61.300 -0.017 0.000 1.374 58 I CB -0.314 37.671 38.000 -0.024 0.000 1.057 58 I HN 0.330 nan 8.210 nan 0.000 0.413 59 Q N 0.343 120.130 119.800 -0.021 0.000 2.079 59 Q HA -0.191 4.169 4.340 0.032 0.000 0.200 59 Q C 2.156 178.148 176.000 -0.014 0.000 0.974 59 Q CA 1.301 57.092 55.803 -0.020 0.000 0.840 59 Q CB -0.309 28.418 28.738 -0.019 0.000 0.898 59 Q HN 0.463 nan 8.270 nan 0.000 0.430 60 E N 0.534 120.728 120.200 -0.011 0.000 2.072 60 E HA -0.120 4.250 4.350 0.032 0.000 0.191 60 E C 1.755 178.350 176.600 -0.008 0.000 0.985 60 E CA 0.803 57.198 56.400 -0.009 0.000 0.801 60 E CB 0.193 29.889 29.700 -0.008 0.000 0.750 60 E HN 0.162 nan 8.360 nan 0.000 0.452 61 K N 0.388 120.783 120.400 -0.009 0.000 2.296 61 K HA 0.021 4.360 4.320 0.032 0.000 0.200 61 K C 2.299 178.896 176.600 -0.005 0.000 1.048 61 K CA 0.195 56.478 56.287 -0.006 0.000 0.966 61 K CB -0.116 32.380 32.500 -0.006 0.000 0.754 61 K HN 0.187 nan 8.250 nan 0.000 0.466 62 L N 0.650 121.868 121.223 -0.008 0.000 2.056 62 L HA -0.086 4.273 4.340 0.032 0.000 0.207 62 L C 2.794 179.661 176.870 -0.005 0.000 1.078 62 L CA 1.077 55.913 54.840 -0.007 0.000 0.749 62 L CB -0.378 41.672 42.059 -0.014 0.000 0.901 62 L HN 0.156 nan 8.230 nan 0.000 0.433 63 R N 0.953 121.449 120.500 -0.007 0.000 2.081 63 R HA -0.190 4.169 4.340 0.032 0.000 0.235 63 R C 1.722 178.020 176.300 -0.003 0.000 1.131 63 R CA 1.743 57.840 56.100 -0.005 0.000 0.960 63 R CB -0.202 30.095 30.300 -0.006 0.000 0.856 63 R HN 0.405 nan 8.270 nan 0.000 0.436 64 E N 0.561 120.759 120.200 -0.003 0.000 2.478 64 E HA -0.078 4.291 4.350 0.032 0.000 0.198 64 E C -0.069 176.531 176.600 -0.000 0.000 1.046 64 E CA 0.098 56.497 56.400 -0.002 0.000 0.870 64 E CB 0.214 29.912 29.700 -0.002 0.000 0.818 64 E HN 0.316 nan 8.360 nan 0.000 0.527 65 Q N -0.891 118.909 119.800 0.000 0.000 2.481 65 Q HA -0.216 4.143 4.340 0.032 0.000 0.272 65 Q C 0.945 176.948 176.000 0.004 0.000 1.157 65 Q CA 0.385 56.189 55.803 0.003 0.000 0.935 65 Q CB -1.906 26.834 28.738 0.003 0.000 1.338 65 Q HN 0.250 nan 8.270 nan 0.000 0.494 66 V N -0.914 119.002 119.914 0.003 0.000 2.719 66 V HA -0.071 4.068 4.120 0.032 0.000 0.252 66 V C 1.075 177.173 176.094 0.007 0.000 1.065 66 V CA 1.691 63.993 62.300 0.003 0.000 1.086 66 V CB 0.488 32.311 31.823 0.000 0.000 0.700 66 V HN 0.387 nan 8.190 nan 0.000 0.467 67 V N -3.181 116.738 119.914 0.009 0.000 3.147 67 V HA 0.607 4.746 4.120 0.032 0.000 0.306 67 V C -1.097 175.005 176.094 0.014 0.000 1.209 67 V CA -1.389 60.920 62.300 0.015 0.000 1.023 67 V CB 2.234 34.070 31.823 0.020 0.000 1.059 67 V HN 0.119 nan 8.190 nan 0.000 0.435 68 K N 0.664 121.076 120.400 0.021 0.000 2.156 68 K HA 0.576 4.915 4.320 0.032 0.000 0.254 68 K C 0.578 177.195 176.600 0.027 0.000 0.950 68 K CA -0.926 55.374 56.287 0.022 0.000 0.849 68 K CB 2.242 34.757 32.500 0.025 0.000 1.100 68 K HN 0.765 nan 8.250 nan 0.000 0.434 69 R N 2.171 122.685 120.500 0.023 0.000 2.127 69 R HA -0.165 4.194 4.340 0.032 0.000 0.238 69 R C 1.510 177.848 176.300 0.062 0.000 1.134 69 R CA 1.993 58.102 56.100 0.016 0.000 0.975 69 R CB -0.085 30.216 30.300 0.003 0.000 0.865 69 R HN 0.747 nan 8.270 nan 0.000 0.447 70 E N 0.280 120.532 120.200 0.087 0.000 2.338 70 E HA -0.203 4.167 4.350 0.032 0.000 0.197 70 E C 0.907 177.564 176.600 0.096 0.000 1.007 70 E CA 1.354 57.817 56.400 0.105 0.000 0.849 70 E CB -0.133 29.610 29.700 0.071 0.000 0.774 70 E HN 0.612 nan 8.360 nan 0.000 0.506 71 E N 0.625 120.873 120.200 0.080 0.000 2.385 71 E HA 0.159 4.528 4.350 0.032 0.000 0.194 71 E C 0.482 177.153 176.600 0.118 0.000 1.013 71 E CA -0.098 56.355 56.400 0.088 0.000 0.866 71 E CB 0.277 30.015 29.700 0.064 0.000 0.832 71 E HN 0.187 nan 8.360 nan 0.000 0.500 72 L N 0.747 122.032 121.223 0.103 0.000 2.375 72 L HA 0.318 4.677 4.340 0.032 0.000 0.271 72 L C -0.529 176.432 176.870 0.152 0.000 1.107 72 L CA -0.604 54.307 54.840 0.118 0.000 0.806 72 L CB 0.726 42.814 42.059 0.048 0.000 1.146 72 L HN -0.026 nan 8.230 nan 0.000 0.447 73 F N 3.980 123.969 119.950 0.065 0.000 2.532 73 F HA 0.469 5.014 4.527 0.031 0.000 0.365 73 F C -0.666 175.163 175.800 0.048 0.000 1.112 73 F CA -0.611 57.406 58.000 0.028 0.000 1.082 73 F CB 0.676 39.656 39.000 -0.035 0.000 1.319 73 F HN 0.089 nan 8.300 nan 0.000 0.457 74 I N 6.641 127.122 120.570 -0.149 0.000 2.339 74 I HA 0.406 4.595 4.170 0.032 0.000 0.290 74 I C -0.529 175.555 176.117 -0.055 0.000 0.994 74 I CA -0.943 60.344 61.300 -0.022 0.000 1.191 74 I CB 1.335 39.283 38.000 -0.087 0.000 1.343 74 I HN 0.108 nan 8.210 nan 0.000 0.458 75 V N 5.315 125.299 119.914 0.117 0.000 2.459 75 V HA 0.671 4.810 4.120 0.032 0.000 0.295 75 V C 0.152 176.311 176.094 0.107 0.000 1.029 75 V CA -0.327 62.052 62.300 0.132 0.000 0.874 75 V CB 1.859 33.835 31.823 0.256 0.000 0.985 75 V HN 0.891 nan 8.190 nan 0.000 0.438 76 S N 3.617 119.387 115.700 0.117 0.000 2.794 76 S HA 0.797 5.286 4.470 0.032 0.000 0.299 76 S C -1.544 173.083 174.600 0.046 0.000 1.179 76 S CA -0.814 57.445 58.200 0.099 0.000 0.838 76 S CB 2.070 65.361 63.200 0.152 0.000 1.206 76 S HN 0.735 nan 8.310 nan 0.000 0.523 77 K N 0.971 121.315 120.400 -0.093 0.000 2.523 77 K HA 0.438 4.778 4.320 0.032 0.000 0.257 77 K C -1.769 174.678 176.600 -0.254 0.000 0.932 77 K CA -0.774 55.286 56.287 -0.378 0.000 0.812 77 K CB 1.906 34.107 32.500 -0.497 0.000 1.326 77 K HN 0.425 nan 8.250 nan 0.000 0.433 78 L N 3.384 124.326 121.223 -0.468 0.000 2.315 78 L HA 0.243 4.602 4.340 0.032 0.000 0.283 78 L C -0.286 176.712 176.870 0.213 0.000 1.089 78 L CA -0.052 54.711 54.840 -0.129 0.000 0.833 78 L CB 0.222 42.120 42.059 -0.269 0.000 1.170 78 L HN 0.651 nan 8.230 nan 0.000 0.442 79 W N 5.899 127.304 121.300 0.176 0.000 2.126 79 W HA 0.080 4.765 4.660 0.041 0.000 0.346 79 W C 0.862 177.492 176.519 0.185 0.000 1.279 79 W CA -0.830 56.620 57.345 0.175 0.000 1.259 79 W CB 1.261 30.803 29.460 0.137 0.000 1.133 79 W HN 0.683 nan 8.180 nan 0.000 0.592 80 C N 1.610 119.986 119.300 -1.540 0.000 2.403 80 C HA -0.228 4.251 4.460 0.032 0.000 0.279 80 C C 2.466 176.936 174.990 -0.866 0.000 1.269 80 C CA 1.969 60.070 59.018 -1.529 0.000 1.774 80 C CB -1.849 24.339 27.740 -2.587 0.000 1.993 80 C HN 0.745 nan 8.230 nan 0.000 0.496 81 T N -3.414 110.887 114.554 -0.422 0.000 3.194 81 T HA 0.024 4.393 4.350 0.032 0.000 0.251 81 T C 0.453 174.946 174.700 -0.345 0.000 1.132 81 T CA 0.650 62.612 62.100 -0.231 0.000 1.028 81 T CB -0.533 68.272 68.868 -0.104 0.000 0.976 81 T HN 0.640 nan 8.240 nan 0.000 0.535 82 Y N -0.290 120.060 120.300 0.083 0.000 2.713 82 Y HA 0.409 4.978 4.550 0.032 0.000 0.269 82 Y C 1.568 177.580 175.900 0.186 0.000 1.106 82 Y CA -1.213 56.972 58.100 0.142 0.000 1.174 82 Y CB -0.282 38.275 38.460 0.161 0.000 1.186 82 Y HN 0.409 nan 8.280 nan 0.000 0.555 83 H N -0.581 118.530 119.070 0.068 0.000 2.529 83 H HA 0.015 4.583 4.556 0.020 0.000 0.277 83 H C 0.211 175.580 175.328 0.068 0.000 0.999 83 H CA 0.015 56.094 56.048 0.051 0.000 1.256 83 H CB 0.535 30.296 29.762 -0.001 0.000 1.402 83 H HN 0.273 nan 8.280 nan 0.000 0.566 84 E N 1.510 121.823 120.200 0.188 0.000 2.415 84 E HA -0.050 4.319 4.350 0.032 0.000 0.263 84 E C 1.104 177.771 176.600 0.111 0.000 0.995 84 E CA -0.068 56.407 56.400 0.125 0.000 0.915 84 E CB 0.650 30.407 29.700 0.095 0.000 0.951 84 E HN 0.096 nan 8.360 nan 0.000 0.449 85 K N 2.398 122.848 120.400 0.084 0.000 2.077 85 K HA -0.211 4.128 4.320 0.032 0.000 0.213 85 K C 1.698 178.335 176.600 0.060 0.000 1.051 85 K CA 1.785 58.110 56.287 0.063 0.000 0.929 85 K CB -0.375 32.154 32.500 0.049 0.000 0.715 85 K HN 0.705 nan 8.250 nan 0.000 0.451 86 G N 0.078 108.916 108.800 0.064 0.000 2.744 86 G HA2 -0.036 3.943 3.960 0.032 0.000 0.211 86 G HA3 -0.036 3.943 3.960 0.032 0.000 0.211 86 G C 1.344 176.292 174.900 0.079 0.000 1.143 86 G CA -0.020 45.115 45.100 0.059 0.000 0.788 86 G HN 0.159 nan 8.290 nan 0.000 0.534 87 L N -0.090 121.203 121.223 0.116 0.000 2.590 87 L HA 0.158 4.517 4.340 0.032 0.000 0.227 87 L C 2.450 179.421 176.870 0.169 0.000 1.099 87 L CA -0.136 54.809 54.840 0.176 0.000 0.872 87 L CB 0.362 42.577 42.059 0.260 0.000 1.088 87 L HN 0.008 nan 8.230 nan 0.000 0.479 88 V N 0.510 120.498 119.914 0.124 0.000 2.307 88 V HA -0.285 3.855 4.120 0.032 0.000 0.245 88 V C 2.566 178.687 176.094 0.045 0.000 1.045 88 V CA 1.850 64.214 62.300 0.106 0.000 1.024 88 V CB -0.385 31.486 31.823 0.079 0.000 0.651 88 V HN 0.418 nan 8.190 nan 0.000 0.449 89 K N 0.202 120.609 120.400 0.012 0.000 2.057 89 K HA -0.152 4.187 4.320 0.032 0.000 0.207 89 K C 2.182 178.744 176.600 -0.063 0.000 1.049 89 K CA 1.607 57.870 56.287 -0.040 0.000 0.931 89 K CB -0.627 31.851 32.500 -0.036 0.000 0.714 89 K HN 0.495 nan 8.250 nan 0.000 0.440 90 G N 0.577 109.360 108.800 -0.028 0.000 2.440 90 G HA2 -0.301 3.678 3.960 0.032 0.000 0.218 90 G HA3 -0.301 3.678 3.960 0.032 0.000 0.218 90 G C 1.556 176.381 174.900 -0.124 0.000 1.154 90 G CA 1.096 46.170 45.100 -0.042 0.000 0.767 90 G HN 0.455 nan 8.290 nan 0.000 0.552 91 A N -0.184 122.532 122.820 -0.173 0.000 1.877 91 A HA -0.122 4.217 4.320 0.032 0.000 0.216 91 A C 2.612 180.037 177.584 -0.266 0.000 1.186 91 A CA 1.860 53.663 52.037 -0.391 0.000 0.620 91 A CB -1.246 17.468 19.000 -0.475 0.000 0.822 91 A HN 0.512 nan 8.150 nan 0.000 0.443 92 C N -1.219 117.955 119.300 -0.211 0.000 2.432 92 C HA -0.115 4.364 4.460 0.032 0.000 0.277 92 C C 2.821 177.621 174.990 -0.316 0.000 1.249 92 C CA 1.816 60.578 59.018 -0.426 0.000 1.725 92 C CB -1.000 26.409 27.740 -0.552 0.000 2.028 92 C HN 0.699 nan 8.230 nan 0.000 0.477 93 Q N 1.355 121.025 119.800 -0.218 0.000 2.124 93 Q HA -0.191 4.169 4.340 0.032 0.000 0.202 93 Q C 2.103 178.020 176.000 -0.138 0.000 0.977 93 Q CA 2.283 57.992 55.803 -0.158 0.000 0.850 93 Q CB -0.418 28.255 28.738 -0.108 0.000 0.901 93 Q HN 0.697 nan 8.270 nan 0.000 0.429 94 K N -0.885 119.421 120.400 -0.156 0.000 2.057 94 K HA -0.054 4.285 4.320 0.032 0.000 0.206 94 K C 1.947 178.486 176.600 -0.102 0.000 1.050 94 K CA 2.028 58.238 56.287 -0.129 0.000 0.935 94 K CB -0.838 31.549 32.500 -0.187 0.000 0.715 94 K HN 0.221 nan 8.250 nan 0.000 0.439 95 T N 1.225 115.696 114.554 -0.139 0.000 2.720 95 T HA -0.083 4.286 4.350 0.032 0.000 0.268 95 T C 1.644 176.291 174.700 -0.087 0.000 1.037 95 T CA 1.574 63.629 62.100 -0.076 0.000 1.144 95 T CB -0.204 68.624 68.868 -0.068 0.000 0.864 95 T HN 0.140 nan 8.240 nan 0.000 0.444 96 L N 0.572 121.713 121.223 -0.137 0.000 2.046 96 L HA -0.102 4.258 4.340 0.032 0.000 0.208 96 L C 2.858 179.676 176.870 -0.087 0.000 1.077 96 L CA 1.199 55.961 54.840 -0.129 0.000 0.747 96 L CB -0.557 41.413 42.059 -0.149 0.000 0.896 96 L HN 0.284 nan 8.230 nan 0.000 0.432 97 S N -0.306 115.352 115.700 -0.071 0.000 2.368 97 S HA -0.213 4.276 4.470 0.032 0.000 0.225 97 S C 1.637 176.221 174.600 -0.026 0.000 1.030 97 S CA 1.750 59.924 58.200 -0.044 0.000 0.999 97 S CB -0.202 62.977 63.200 -0.035 0.000 0.844 97 S HN 0.392 nan 8.310 nan 0.000 0.459 98 D N 1.261 121.654 120.400 -0.013 0.000 2.097 98 D HA -0.016 4.643 4.640 0.032 0.000 0.197 98 D C 1.853 178.153 176.300 -0.001 0.000 0.984 98 D CA 0.996 55.003 54.000 0.011 0.000 0.826 98 D CB -0.458 40.370 40.800 0.046 0.000 0.973 98 D HN 0.403 nan 8.370 nan 0.000 0.460 99 L N -0.031 121.180 121.223 -0.019 0.000 2.465 99 L HA -0.018 4.341 4.340 0.032 0.000 0.224 99 L C 0.445 177.286 176.870 -0.048 0.000 1.145 99 L CA 0.386 55.208 54.840 -0.031 0.000 0.834 99 L CB -0.363 41.666 42.059 -0.050 0.000 0.944 99 L HN 0.017 nan 8.230 nan 0.000 0.451 100 K N 0.462 120.832 120.400 -0.050 0.000 3.162 100 K HA -0.164 4.176 4.320 0.032 0.000 0.268 100 K C -0.683 175.869 176.600 -0.080 0.000 1.062 100 K CA 0.338 56.593 56.287 -0.053 0.000 0.769 100 K CB -1.621 30.857 32.500 -0.037 0.000 1.274 100 K HN 0.253 nan 8.250 nan 0.000 0.478 101 L N -0.171 120.987 121.223 -0.109 0.000 2.323 101 L HA 0.353 4.713 4.340 0.032 0.000 0.265 101 L C 1.000 177.785 176.870 -0.142 0.000 1.012 101 L CA -0.764 53.976 54.840 -0.166 0.000 0.820 101 L CB 1.431 43.344 42.059 -0.244 0.000 1.334 101 L HN 0.150 nan 8.230 nan 0.000 0.427 102 D N -1.283 119.032 120.400 -0.141 0.000 2.398 102 D HA 0.092 4.752 4.640 0.032 0.000 0.210 102 D C -0.460 175.868 176.300 0.047 0.000 1.094 102 D CA 0.198 54.176 54.000 -0.037 0.000 0.839 102 D CB 0.154 40.969 40.800 0.026 0.000 0.963 102 D HN 0.392 nan 8.370 nan 0.000 0.506 103 Y N -2.168 118.062 120.300 -0.117 0.000 2.656 103 Y HA 0.608 5.177 4.550 0.031 0.000 0.334 103 Y C -1.872 173.930 175.900 -0.165 0.000 1.179 103 Y CA -1.798 56.213 58.100 -0.148 0.000 1.050 103 Y CB 0.658 39.032 38.460 -0.144 0.000 1.308 103 Y HN -0.266 nan 8.280 nan 0.000 0.456 104 L N 2.571 123.746 121.223 -0.080 0.000 2.322 104 L HA 0.377 4.736 4.340 0.032 0.000 0.279 104 L C 0.719 177.550 176.870 -0.065 0.000 1.036 104 L CA -0.293 54.459 54.840 -0.148 0.000 0.807 104 L CB 1.317 43.290 42.059 -0.142 0.000 1.226 104 L HN 0.915 nan 8.230 nan 0.000 0.433 105 D N 1.359 121.590 120.400 -0.282 0.000 2.194 105 D HA 0.000 4.660 4.640 0.032 0.000 0.204 105 D C 0.028 176.063 176.300 -0.441 0.000 0.964 105 D CA 1.152 54.830 54.000 -0.537 0.000 0.846 105 D CB 0.744 40.694 40.800 -1.416 0.000 0.962 105 D HN 0.143 nan 8.370 nan 0.000 0.490 106 L N -0.045 121.026 121.223 -0.253 0.000 2.493 106 L HA 0.328 4.687 4.340 0.032 0.000 0.265 106 L C -2.046 174.881 176.870 0.095 0.000 0.954 106 L CA -0.888 53.947 54.840 -0.009 0.000 0.844 106 L CB 2.122 44.276 42.059 0.157 0.000 1.302 106 L HN -0.239 nan 8.230 nan 0.000 0.405 107 Y N 4.984 125.242 120.300 -0.071 0.000 2.350 107 Y HA 0.753 5.321 4.550 0.030 0.000 0.338 107 Y C -1.426 174.440 175.900 -0.057 0.000 0.961 107 Y CA -1.031 57.023 58.100 -0.076 0.000 1.100 107 Y CB 1.564 39.962 38.460 -0.104 0.000 1.179 107 Y HN 0.580 nan 8.280 nan 0.000 0.454 108 L N 6.450 127.480 121.223 -0.322 0.000 2.334 108 L HA 0.538 4.897 4.340 0.032 0.000 0.273 108 L C -0.399 176.250 176.870 -0.370 0.000 1.013 108 L CA -1.079 53.602 54.840 -0.264 0.000 0.816 108 L CB 2.024 43.968 42.059 -0.192 0.000 1.278 108 L HN 0.515 nan 8.230 nan 0.000 0.431 109 I N 1.689 122.134 120.570 -0.208 0.000 2.505 109 I HA -0.054 4.135 4.170 0.032 0.000 0.287 109 I C 1.306 177.422 176.117 -0.002 0.000 1.104 109 I CA 0.185 61.411 61.300 -0.123 0.000 1.387 109 I CB 0.454 38.430 38.000 -0.039 0.000 1.404 109 I HN 0.725 nan 8.210 nan 0.000 0.528 110 H N 5.873 124.912 119.070 -0.053 0.000 2.353 110 H HA -0.070 4.504 4.556 0.031 0.000 0.300 110 H C -0.392 174.838 175.328 -0.164 0.000 1.090 110 H CA 1.210 57.236 56.048 -0.038 0.000 1.327 110 H CB 0.428 30.292 29.762 0.170 0.000 1.383 110 H HN 0.539 nan 8.280 nan 0.000 0.508 111 W N -1.391 119.968 121.300 0.100 0.000 3.127 111 W HA 0.249 4.926 4.660 0.027 0.000 0.330 111 W C -1.864 174.646 176.519 -0.014 0.000 1.187 111 W CA -2.065 55.253 57.345 -0.045 0.000 1.198 111 W CB 1.317 30.560 29.460 -0.361 0.000 1.408 111 W HN -0.155 nan 8.180 nan 0.000 0.529 112 P HA -0.067 nan 4.420 nan 0.000 0.223 112 P C 0.597 177.814 177.300 -0.139 0.000 1.151 112 P CA 1.138 64.052 63.100 -0.310 0.000 0.787 112 P CB -0.015 31.133 31.700 -0.920 0.000 0.788 113 T N -1.462 112.894 114.554 -0.329 0.000 2.737 113 T HA 0.520 4.889 4.350 0.032 0.000 0.296 113 T C 0.734 174.878 174.700 -0.927 0.000 0.922 113 T CA -0.732 60.946 62.100 -0.703 0.000 1.079 113 T CB 0.870 69.138 68.868 -0.999 0.000 0.892 113 T HN 0.018 nan 8.240 nan 0.000 0.514 114 G N 2.968 111.431 108.800 -0.562 0.000 2.390 114 G HA2 0.528 4.507 3.960 0.032 0.000 0.270 114 G HA3 0.528 4.507 3.960 0.032 0.000 0.270 114 G C -0.903 173.951 174.900 -0.078 0.000 1.211 114 G CA -0.534 44.165 45.100 -0.668 0.000 0.842 114 G HN 0.599 nan 8.290 nan 0.000 0.519 115 F N 0.040 119.801 119.950 -0.315 0.000 2.556 115 F HA 0.488 5.029 4.527 0.024 0.000 0.327 115 F C 0.642 176.366 175.800 -0.126 0.000 1.059 115 F CA -2.118 55.781 58.000 -0.168 0.000 0.953 115 F CB 1.938 40.806 39.000 -0.220 0.000 1.227 115 F HN 0.389 nan 8.300 nan 0.000 0.478 116 K N 4.308 124.784 120.400 0.125 0.000 2.511 116 K HA 0.065 4.405 4.320 0.032 0.000 0.280 116 K C -2.435 174.176 176.600 0.019 0.000 1.008 116 K CA -0.962 55.352 56.287 0.044 0.000 1.050 116 K CB 0.202 32.713 32.500 0.019 0.000 0.889 116 K HN 0.212 nan 8.250 nan 0.000 0.484 117 P HA 0.177 nan 4.420 nan 0.000 0.271 117 P C -0.196 177.079 177.300 -0.042 0.000 1.218 117 P CA -0.073 62.981 63.100 -0.077 0.000 0.780 117 P CB 1.195 32.859 31.700 -0.060 0.000 0.901 118 G N 1.553 110.317 108.800 -0.060 0.000 2.341 118 G HA2 0.081 4.060 3.960 0.032 0.000 0.293 118 G HA3 0.081 4.060 3.960 0.032 0.000 0.293 118 G C 0.021 174.926 174.900 0.009 0.000 1.298 118 G CA -0.534 44.560 45.100 -0.010 0.000 0.868 118 G HN 0.182 nan 8.290 nan 0.000 0.540 119 K N 0.233 120.638 120.400 0.009 0.000 2.288 119 K HA 0.114 4.454 4.320 0.032 0.000 0.201 119 K C 0.944 177.491 176.600 -0.089 0.000 1.048 119 K CA 0.706 56.987 56.287 -0.010 0.000 0.956 119 K CB -0.140 32.346 32.500 -0.023 0.000 0.746 119 K HN 0.631 nan 8.250 nan 0.000 0.461 120 E N 0.126 120.307 120.200 -0.032 0.000 2.259 120 E HA 0.084 4.453 4.350 0.032 0.000 0.281 120 E C 0.258 176.941 176.600 0.138 0.000 1.027 120 E CA -0.371 56.011 56.400 -0.030 0.000 0.838 120 E CB 0.437 30.154 29.700 0.028 0.000 1.066 120 E HN -0.101 nan 8.360 nan 0.000 0.401 121 F N 0.993 121.031 119.950 0.148 0.000 2.259 121 F HA 0.058 4.602 4.527 0.029 0.000 0.298 121 F C 0.697 176.574 175.800 0.128 0.000 1.088 121 F CA 0.466 58.556 58.000 0.150 0.000 1.358 121 F CB 0.043 38.944 39.000 -0.166 0.000 1.040 121 F HN 0.366 nan 8.300 nan 0.000 0.505 122 F N 1.549 121.738 119.950 0.398 0.000 2.660 122 F HA 0.336 4.884 4.527 0.035 0.000 0.352 122 F C -2.382 173.409 175.800 -0.016 0.000 1.257 122 F CA -2.595 55.495 58.000 0.150 0.000 1.200 122 F CB 0.311 39.377 39.000 0.109 0.000 1.473 122 F HN -0.275 nan 8.300 nan 0.000 0.561 123 P HA 0.231 nan 4.420 nan 0.000 0.276 123 P C -0.706 176.561 177.300 -0.056 0.000 1.243 123 P CA 0.203 63.307 63.100 0.007 0.000 0.768 123 P CB 1.497 33.198 31.700 0.002 0.000 0.856 124 L N 2.712 123.917 121.223 -0.030 0.000 2.319 124 L HA 0.454 4.814 4.340 0.032 0.000 0.267 124 L C 0.844 177.689 176.870 -0.041 0.000 1.011 124 L CA -1.099 53.710 54.840 -0.051 0.000 0.818 124 L CB 1.496 43.531 42.059 -0.039 0.000 1.316 124 L HN 0.335 nan 8.230 nan 0.000 0.432 125 D N -0.834 119.537 120.400 -0.048 0.000 2.478 125 D HA 0.076 4.735 4.640 0.032 0.000 0.269 125 D C 0.541 176.823 176.300 -0.031 0.000 1.232 125 D CA -0.486 53.491 54.000 -0.037 0.000 1.059 125 D CB 0.538 41.314 40.800 -0.040 0.000 1.104 125 D HN 0.466 nan 8.370 nan 0.000 0.566 126 E N -0.772 119.412 120.200 -0.026 0.000 2.338 126 E HA -0.076 4.293 4.350 0.032 0.000 0.197 126 E C 1.101 177.687 176.600 -0.024 0.000 1.007 126 E CA 0.682 57.069 56.400 -0.022 0.000 0.849 126 E CB -0.090 29.600 29.700 -0.018 0.000 0.774 126 E HN 0.303 nan 8.360 nan 0.000 0.506 127 S N -0.887 114.796 115.700 -0.028 0.000 2.556 127 S HA 0.189 4.679 4.470 0.032 0.000 0.216 127 S C 1.229 175.807 174.600 -0.036 0.000 0.970 127 S CA 0.528 58.710 58.200 -0.030 0.000 0.912 127 S CB 0.843 64.024 63.200 -0.031 0.000 0.790 127 S HN 0.492 nan 8.310 nan 0.000 0.504 128 G N 2.104 110.881 108.800 -0.039 0.000 2.157 128 G HA2 -0.203 3.777 3.960 0.032 0.000 0.239 128 G HA3 -0.203 3.777 3.960 0.032 0.000 0.239 128 G C -0.194 174.670 174.900 -0.061 0.000 0.982 128 G CA -0.500 44.572 45.100 -0.048 0.000 0.650 128 G HN 0.452 nan 8.290 nan 0.000 0.527 129 N N 0.222 118.885 118.700 -0.061 0.000 2.529 129 N HA 0.382 5.141 4.740 0.032 0.000 0.278 129 N C 0.648 176.097 175.510 -0.101 0.000 1.146 129 N CA -0.135 52.870 53.050 -0.074 0.000 0.980 129 N CB 1.812 40.260 38.487 -0.065 0.000 1.124 129 N HN 0.073 nan 8.380 nan 0.000 0.458 130 V N 2.110 121.940 119.914 -0.140 0.000 2.572 130 V HA 0.015 4.154 4.120 0.032 0.000 0.291 130 V C 0.601 176.579 176.094 -0.194 0.000 1.039 130 V CA -0.427 61.724 62.300 -0.248 0.000 1.055 130 V CB 0.951 32.479 31.823 -0.493 0.000 0.969 130 V HN 0.289 nan 8.190 nan 0.000 0.482 131 V N 8.456 128.266 119.914 -0.174 0.000 2.427 131 V HA 0.205 4.344 4.120 0.032 0.000 0.268 131 V C -1.868 174.195 176.094 -0.052 0.000 1.046 131 V CA -1.242 61.001 62.300 -0.096 0.000 0.970 131 V CB 0.738 32.526 31.823 -0.059 0.000 1.001 131 V HN 0.793 nan 8.190 nan 0.000 0.476 132 P HA 0.298 nan 4.420 nan 0.000 0.276 132 P C -0.417 176.905 177.300 0.037 0.000 1.252 132 P CA -0.381 62.734 63.100 0.025 0.000 0.802 132 P CB 0.805 32.354 31.700 -0.252 0.000 1.035 133 S N -0.949 114.805 115.700 0.090 0.000 2.651 133 S HA 0.309 4.798 4.470 0.032 0.000 0.291 133 S C 0.410 175.031 174.600 0.036 0.000 1.141 133 S CA -0.383 57.846 58.200 0.048 0.000 1.027 133 S CB 0.962 64.191 63.200 0.048 0.000 1.043 133 S HN 0.312 nan 8.310 nan 0.000 0.530 134 D N 1.326 121.743 120.400 0.028 0.000 2.319 134 D HA 0.114 4.773 4.640 0.032 0.000 0.230 134 D C 0.532 176.859 176.300 0.046 0.000 1.094 134 D CA 0.117 54.131 54.000 0.024 0.000 0.856 134 D CB -0.318 40.490 40.800 0.013 0.000 0.915 134 D HN 0.750 nan 8.370 nan 0.000 0.517 135 T N -0.740 113.857 114.554 0.071 0.000 2.869 135 T HA 0.276 4.645 4.350 0.032 0.000 0.295 135 T C 0.333 175.101 174.700 0.114 0.000 0.987 135 T CA -1.021 61.135 62.100 0.094 0.000 1.109 135 T CB 1.139 70.079 68.868 0.122 0.000 0.932 135 T HN 0.128 nan 8.240 nan 0.000 0.518 136 N N 2.778 121.538 118.700 0.100 0.000 2.443 136 N HA 0.219 4.979 4.740 0.032 0.000 0.293 136 N C 1.332 176.913 175.510 0.119 0.000 1.159 136 N CA -0.985 52.126 53.050 0.101 0.000 0.904 136 N CB 1.657 40.187 38.487 0.071 0.000 1.214 136 N HN 0.736 nan 8.380 nan 0.000 0.513 137 I N -1.638 119.003 120.570 0.118 0.000 2.335 137 I HA -0.193 3.996 4.170 0.032 0.000 0.251 137 I C 1.585 177.809 176.117 0.179 0.000 1.129 137 I CA 1.097 62.486 61.300 0.148 0.000 1.402 137 I CB -0.262 37.828 38.000 0.150 0.000 1.069 137 I HN 0.291 nan 8.210 nan 0.000 0.424 138 L N 1.179 122.487 121.223 0.141 0.000 2.093 138 L HA -0.152 4.207 4.340 0.032 0.000 0.208 138 L C 2.089 179.064 176.870 0.175 0.000 1.085 138 L CA 1.752 56.689 54.840 0.161 0.000 0.755 138 L CB -1.148 40.971 42.059 0.099 0.000 0.904 138 L HN 0.317 nan 8.230 nan 0.000 0.435 139 D N -1.551 118.925 120.400 0.126 0.000 2.183 139 D HA -0.101 4.558 4.640 0.032 0.000 0.203 139 D C 2.046 178.407 176.300 0.101 0.000 0.969 139 D CA 1.265 55.327 54.000 0.103 0.000 0.842 139 D CB -0.032 40.815 40.800 0.079 0.000 0.957 139 D HN 0.283 nan 8.370 nan 0.000 0.484 140 T N 0.277 114.897 114.554 0.111 0.000 2.788 140 T HA -0.165 4.204 4.350 0.032 0.000 0.268 140 T C 1.629 176.381 174.700 0.086 0.000 1.044 140 T CA 0.639 62.776 62.100 0.062 0.000 1.139 140 T CB -0.221 68.625 68.868 -0.037 0.000 0.867 140 T HN 0.380 nan 8.240 nan 0.000 0.454 141 W N 1.874 123.165 121.300 -0.015 0.000 2.358 141 W HA -0.130 4.543 4.660 0.022 0.000 0.303 141 W C 2.565 179.093 176.519 0.016 0.000 1.208 141 W CA 1.103 58.444 57.345 -0.008 0.000 1.274 141 W CB -0.400 29.062 29.460 0.003 0.000 1.138 141 W HN 0.303 nan 8.180 nan 0.000 0.515 142 A N 0.973 123.831 122.820 0.063 0.000 1.917 142 A HA -0.169 4.170 4.320 0.032 0.000 0.219 142 A C 2.106 179.632 177.584 -0.097 0.000 1.182 142 A CA 2.783 54.804 52.037 -0.027 0.000 0.633 142 A CB -1.291 17.732 19.000 0.038 0.000 0.819 142 A HN 0.326 nan 8.150 nan 0.000 0.448 143 A N -1.073 121.707 122.820 -0.067 0.000 1.968 143 A HA -0.030 4.310 4.320 0.032 0.000 0.217 143 A C 2.156 179.662 177.584 -0.130 0.000 1.169 143 A CA 1.647 53.645 52.037 -0.064 0.000 0.638 143 A CB -0.424 18.568 19.000 -0.013 0.000 0.812 143 A HN 0.461 nan 8.150 nan 0.000 0.446 144 M N -0.378 119.075 119.600 -0.246 0.000 2.175 144 M HA -0.117 4.382 4.480 0.032 0.000 0.264 144 M C 1.771 177.835 176.300 -0.393 0.000 1.063 144 M CA 1.311 56.406 55.300 -0.342 0.000 1.119 144 M CB -1.255 31.009 32.600 -0.559 0.000 1.377 144 M HN 0.525 nan 8.290 nan 0.000 0.415 145 E N 0.355 120.283 120.200 -0.453 0.000 2.153 145 E HA -0.175 4.195 4.350 0.032 0.000 0.194 145 E C 1.893 178.463 176.600 -0.050 0.000 0.988 145 E CA 0.824 57.112 56.400 -0.186 0.000 0.811 145 E CB -0.088 29.561 29.700 -0.086 0.000 0.746 145 E HN 0.547 nan 8.360 nan 0.000 0.466 146 E N 0.594 120.749 120.200 -0.076 0.000 2.153 146 E HA -0.179 4.190 4.350 0.032 0.000 0.194 146 E C 2.146 178.706 176.600 -0.066 0.000 0.988 146 E CA 0.724 57.098 56.400 -0.043 0.000 0.811 146 E CB -0.059 29.616 29.700 -0.041 0.000 0.746 146 E HN 0.338 nan 8.360 nan 0.000 0.466 147 L N 0.332 121.493 121.223 -0.103 0.000 2.141 147 L HA -0.140 4.219 4.340 0.032 0.000 0.209 147 L C 2.450 179.235 176.870 -0.142 0.000 1.094 147 L CA 0.499 55.267 54.840 -0.120 0.000 0.763 147 L CB -0.381 41.599 42.059 -0.131 0.000 0.908 147 L HN 0.009 nan 8.230 nan 0.000 0.437 148 V N -0.280 119.528 119.914 -0.177 0.000 2.307 148 V HA -0.248 3.891 4.120 0.032 0.000 0.245 148 V C 1.982 177.977 176.094 -0.166 0.000 1.045 148 V CA 1.804 63.955 62.300 -0.248 0.000 1.024 148 V CB -0.432 31.090 31.823 -0.501 0.000 0.651 148 V HN 0.408 nan 8.190 nan 0.000 0.449 149 D N -0.164 120.192 120.400 -0.074 0.000 2.310 149 D HA -0.127 4.532 4.640 0.032 0.000 0.212 149 D C 1.950 178.225 176.300 -0.042 0.000 0.965 149 D CA 0.898 54.890 54.000 -0.014 0.000 0.879 149 D CB -0.034 40.797 40.800 0.052 0.000 0.921 149 D HN 0.577 nan 8.370 nan 0.000 0.510 150 E N -0.765 119.397 120.200 -0.062 0.000 2.474 150 E HA 0.217 4.586 4.350 0.032 0.000 0.194 150 E C 1.196 177.751 176.600 -0.075 0.000 1.041 150 E CA 0.259 56.623 56.400 -0.061 0.000 0.874 150 E CB 0.617 30.280 29.700 -0.061 0.000 0.914 150 E HN 0.212 nan 8.360 nan 0.000 0.498 151 G N 1.059 109.801 108.800 -0.097 0.000 2.157 151 G HA2 -0.286 3.693 3.960 0.032 0.000 0.248 151 G HA3 -0.286 3.693 3.960 0.032 0.000 0.248 151 G C 0.876 175.721 174.900 -0.092 0.000 0.979 151 G CA 0.314 45.350 45.100 -0.107 0.000 0.650 151 G HN 0.249 nan 8.290 nan 0.000 0.529 152 L N -0.411 120.752 121.223 -0.100 0.000 2.179 152 L HA 0.260 4.619 4.340 0.032 0.000 0.208 152 L C 1.444 178.254 176.870 -0.101 0.000 1.096 152 L CA 1.637 56.414 54.840 -0.104 0.000 0.779 152 L CB -0.517 41.446 42.059 -0.159 0.000 0.922 152 L HN 0.624 nan 8.230 nan 0.000 0.443 153 V N -4.076 115.765 119.914 -0.123 0.000 2.841 153 V HA 0.331 4.470 4.120 0.032 0.000 0.310 153 V C 0.294 176.306 176.094 -0.136 0.000 1.090 153 V CA -0.940 61.295 62.300 -0.109 0.000 0.930 153 V CB 2.364 34.112 31.823 -0.125 0.000 1.014 153 V HN 0.021 nan 8.190 nan 0.000 0.425 154 K N 2.093 122.420 120.400 -0.122 0.000 2.314 154 K HA 0.654 4.993 4.320 0.032 0.000 0.198 154 K C 0.544 177.051 176.600 -0.156 0.000 1.045 154 K CA 1.133 57.318 56.287 -0.171 0.000 0.988 154 K CB 0.796 33.190 32.500 -0.177 0.000 0.783 154 K HN 1.056 nan 8.250 nan 0.000 0.484 155 A N 1.173 123.924 122.820 -0.114 0.000 2.594 155 A HA 0.622 4.962 4.320 0.032 0.000 0.295 155 A C -1.223 176.335 177.584 -0.042 0.000 1.071 155 A CA -0.938 51.056 52.037 -0.072 0.000 0.685 155 A CB 1.074 20.088 19.000 0.023 0.000 1.285 155 A HN 0.209 nan 8.150 nan 0.000 0.405 156 I N -1.043 119.510 120.570 -0.028 0.000 2.785 156 I HA 0.992 5.181 4.170 0.032 0.000 0.302 156 I C 0.156 176.377 176.117 0.172 0.000 1.069 156 I CA -0.808 60.488 61.300 -0.008 0.000 1.045 156 I CB 2.263 40.109 38.000 -0.256 0.000 1.236 156 I HN 0.939 nan 8.210 nan 0.000 0.429 157 G N 3.883 112.788 108.800 0.175 0.000 2.706 157 G HA2 0.737 4.716 3.960 0.032 0.000 0.307 157 G HA3 0.737 4.716 3.960 0.032 0.000 0.307 157 G C -1.236 173.679 174.900 0.025 0.000 1.307 157 G CA -0.846 44.349 45.100 0.158 0.000 0.790 157 G HN 0.967 nan 8.290 nan 0.000 0.503 158 I N -2.854 117.589 120.570 -0.210 0.000 3.145 158 I HA 0.907 5.096 4.170 0.032 0.000 0.313 158 I C -0.831 175.103 176.117 -0.305 0.000 1.122 158 I CA -1.123 59.874 61.300 -0.506 0.000 0.987 158 I CB 2.221 39.465 38.000 -1.261 0.000 1.236 158 I HN 0.665 nan 8.210 nan 0.000 0.453 159 S N 1.828 117.405 115.700 -0.204 0.000 2.533 159 S HA 0.400 4.890 4.470 0.032 0.000 0.271 159 S C -0.371 174.248 174.600 0.033 0.000 1.143 159 S CA -0.497 57.669 58.200 -0.057 0.000 0.891 159 S CB 0.951 64.090 63.200 -0.102 0.000 1.105 159 S HN 0.933 nan 8.310 nan 0.000 0.468 160 N N 1.096 119.790 118.700 -0.011 0.000 2.741 160 N HA -0.152 4.607 4.740 0.032 0.000 0.250 160 N C -1.183 174.360 175.510 0.055 0.000 1.115 160 N CA 0.933 53.945 53.050 -0.064 0.000 0.724 160 N CB -1.362 36.755 38.487 -0.616 0.000 1.090 160 N HN 0.453 nan 8.380 nan 0.000 0.558 161 F N 1.742 121.621 119.950 -0.119 0.000 2.404 161 F HA 0.277 4.821 4.527 0.029 0.000 0.345 161 F C 1.369 177.140 175.800 -0.048 0.000 1.110 161 F CA -1.211 56.728 58.000 -0.103 0.000 1.130 161 F CB 0.735 39.676 39.000 -0.099 0.000 1.129 161 F HN 0.071 nan 8.300 nan 0.000 0.500 162 N N 1.549 120.274 118.700 0.042 0.000 2.405 162 N HA 0.025 4.784 4.740 0.032 0.000 0.269 162 N C 1.289 176.846 175.510 0.077 0.000 1.249 162 N CA -0.149 52.941 53.050 0.065 0.000 0.974 162 N CB -0.109 38.386 38.487 0.014 0.000 1.204 162 N HN 0.659 nan 8.380 nan 0.000 0.565 163 H N -0.540 118.506 119.070 -0.041 0.000 2.319 163 H HA -0.130 4.446 4.556 0.033 0.000 0.299 163 H C 1.522 176.730 175.328 -0.199 0.000 1.092 163 H CA 1.967 57.910 56.048 -0.174 0.000 1.302 163 H CB -0.009 29.587 29.762 -0.277 0.000 1.373 163 H HN 0.489 nan 8.280 nan 0.000 0.497 164 L N 1.494 122.608 121.223 -0.181 0.000 2.131 164 L HA -0.145 4.214 4.340 0.032 0.000 0.210 164 L C 2.409 179.189 176.870 -0.151 0.000 1.092 164 L CA 1.518 56.235 54.840 -0.205 0.000 0.759 164 L CB -0.628 41.401 42.059 -0.050 0.000 0.903 164 L HN 0.308 nan 8.230 nan 0.000 0.435 165 Q N -1.437 118.309 119.800 -0.091 0.000 2.096 165 Q HA -0.099 4.261 4.340 0.032 0.000 0.197 165 Q C 2.174 178.237 176.000 0.104 0.000 0.964 165 Q CA 1.521 57.298 55.803 -0.043 0.000 0.838 165 Q CB -0.145 28.460 28.738 -0.223 0.000 0.906 165 Q HN 0.443 nan 8.270 nan 0.000 0.444 166 V N 1.327 121.308 119.914 0.111 0.000 2.287 166 V HA -0.307 3.832 4.120 0.032 0.000 0.248 166 V C 2.159 178.257 176.094 0.005 0.000 1.053 166 V CA 2.213 64.560 62.300 0.078 0.000 1.027 166 V CB -0.597 31.319 31.823 0.155 0.000 0.646 166 V HN 0.416 nan 8.190 nan 0.000 0.447 167 E N -0.355 119.814 120.200 -0.050 0.000 2.130 167 E HA -0.266 4.103 4.350 0.032 0.000 0.196 167 E C 2.254 178.815 176.600 -0.065 0.000 0.998 167 E CA 1.638 58.002 56.400 -0.061 0.000 0.806 167 E CB -0.061 29.481 29.700 -0.263 0.000 0.738 167 E HN 0.417 nan 8.360 nan 0.000 0.459 168 M N 0.313 119.872 119.600 -0.069 0.000 2.159 168 M HA -0.149 4.350 4.480 0.032 0.000 0.263 168 M C 2.284 178.540 176.300 -0.074 0.000 1.063 168 M CA 1.091 56.360 55.300 -0.052 0.000 1.110 168 M CB -0.795 31.785 32.600 -0.034 0.000 1.374 168 M HN 0.231 nan 8.290 nan 0.000 0.411 169 I N 0.305 120.801 120.570 -0.123 0.000 2.142 169 I HA -0.273 3.916 4.170 0.032 0.000 0.240 169 I C 2.489 178.462 176.117 -0.240 0.000 1.078 169 I CA 1.366 62.493 61.300 -0.288 0.000 1.343 169 I CB -1.018 36.649 38.000 -0.555 0.000 1.046 169 I HN 0.282 nan 8.210 nan 0.000 0.405 170 L N 0.754 121.871 121.223 -0.177 0.000 2.129 170 L HA -0.227 4.133 4.340 0.032 0.000 0.212 170 L C 1.550 178.382 176.870 -0.064 0.000 1.087 170 L CA 1.289 56.062 54.840 -0.112 0.000 0.757 170 L CB -0.603 41.415 42.059 -0.069 0.000 0.896 170 L HN 0.359 nan 8.230 nan 0.000 0.434 171 N N -0.140 118.529 118.700 -0.052 0.000 2.270 171 N HA 0.004 4.763 4.740 0.032 0.000 0.198 171 N C 0.362 175.860 175.510 -0.020 0.000 1.117 171 N CA 0.133 53.167 53.050 -0.027 0.000 0.845 171 N CB 0.107 38.583 38.487 -0.020 0.000 0.980 171 N HN 0.257 nan 8.380 nan 0.000 0.486 172 K N 2.521 122.904 120.400 -0.029 0.000 2.491 172 K HA 0.034 4.373 4.320 0.032 0.000 0.279 172 K C -2.347 174.262 176.600 0.015 0.000 1.026 172 K CA -1.001 55.288 56.287 0.002 0.000 1.070 172 K CB 0.439 32.954 32.500 0.025 0.000 0.887 172 K HN -0.112 nan 8.250 nan 0.000 0.481 173 P HA 0.011 nan 4.420 nan 0.000 0.262 173 P C 0.171 177.485 177.300 0.023 0.000 1.199 173 P CA 0.721 63.831 63.100 0.017 0.000 0.763 173 P CB 0.624 32.334 31.700 0.017 0.000 0.790 174 G N 2.814 111.621 108.800 0.012 0.000 2.136 174 G HA2 -0.268 3.711 3.960 0.032 0.000 0.242 174 G HA3 -0.268 3.711 3.960 0.032 0.000 0.242 174 G C 0.088 174.996 174.900 0.013 0.000 0.989 174 G CA -0.487 44.616 45.100 0.006 0.000 0.682 174 G HN 0.584 nan 8.290 nan 0.000 0.522 175 L N 0.067 121.309 121.223 0.032 0.000 2.640 175 L HA 0.120 4.479 4.340 0.032 0.000 0.280 175 L C 1.594 178.462 176.870 -0.003 0.000 1.229 175 L CA 1.512 56.393 54.840 0.067 0.000 0.919 175 L CB 0.685 42.775 42.059 0.050 0.000 1.168 175 L HN 0.439 nan 8.230 nan 0.000 0.496 176 K N 3.999 124.376 120.400 -0.040 0.000 2.240 176 K HA 0.061 4.400 4.320 0.032 0.000 0.202 176 K C -0.634 175.677 176.600 -0.482 0.000 1.053 176 K CA 0.318 56.405 56.287 -0.333 0.000 0.973 176 K CB 0.328 32.526 32.500 -0.503 0.000 0.924 176 K HN 0.483 nan 8.250 nan 0.000 0.477 177 Y N 1.843 122.244 120.300 0.168 0.000 2.350 177 Y HA 0.347 4.915 4.550 0.030 0.000 0.338 177 Y C -0.633 175.482 175.900 0.359 0.000 0.961 177 Y CA -1.166 57.044 58.100 0.183 0.000 1.100 177 Y CB 1.550 40.066 38.460 0.094 0.000 1.179 177 Y HN -0.202 nan 8.280 nan 0.000 0.454 178 K N 4.388 124.994 120.400 0.343 0.000 2.319 178 K HA 0.182 4.521 4.320 0.032 0.000 0.265 178 K C -2.480 174.297 176.600 0.295 0.000 1.000 178 K CA -1.564 54.849 56.287 0.210 0.000 0.943 178 K CB 0.055 32.600 32.500 0.076 0.000 0.950 178 K HN 0.306 nan 8.250 nan 0.000 0.485 179 P HA -0.041 nan 4.420 nan 0.000 0.268 179 P C -0.415 176.928 177.300 0.071 0.000 1.204 179 P CA 0.194 63.353 63.100 0.099 0.000 0.768 179 P CB 0.970 32.506 31.700 -0.273 0.000 0.842 180 A N 3.249 126.133 122.820 0.107 0.000 2.021 180 A HA 0.172 4.511 4.320 0.032 0.000 0.216 180 A C 0.682 178.274 177.584 0.012 0.000 1.163 180 A CA 1.195 53.265 52.037 0.054 0.000 0.676 180 A CB 0.018 19.064 19.000 0.076 0.000 0.818 180 A HN 0.430 nan 8.150 nan 0.000 0.453 181 V N -0.080 119.836 119.914 0.004 0.000 2.932 181 V HA 0.289 4.429 4.120 0.032 0.000 0.307 181 V C -1.043 175.016 176.094 -0.058 0.000 1.147 181 V CA -0.920 61.370 62.300 -0.017 0.000 0.951 181 V CB 1.980 33.812 31.823 0.015 0.000 1.031 181 V HN 0.494 nan 8.190 nan 0.000 0.426 182 N N 2.818 121.482 118.700 -0.060 0.000 2.442 182 N HA 0.385 5.144 4.740 0.032 0.000 0.274 182 N C -0.890 174.602 175.510 -0.029 0.000 1.002 182 N CA -0.452 52.554 53.050 -0.073 0.000 0.910 182 N CB 1.623 40.073 38.487 -0.062 0.000 1.244 182 N HN 0.806 nan 8.380 nan 0.000 0.492 183 Q N 5.791 125.586 119.800 -0.009 0.000 2.340 183 Q HA 0.410 4.769 4.340 0.032 0.000 0.259 183 Q C -0.835 175.201 176.000 0.059 0.000 0.964 183 Q CA -0.562 55.275 55.803 0.056 0.000 0.900 183 Q CB 0.709 29.511 28.738 0.106 0.000 1.228 183 Q HN 0.679 nan 8.270 nan 0.000 0.449 184 I N -0.369 120.155 120.570 -0.076 0.000 3.042 184 I HA 0.559 4.749 4.170 0.032 0.000 0.310 184 I C -0.640 174.970 176.117 -0.845 0.000 1.117 184 I CA -1.249 59.846 61.300 -0.341 0.000 1.003 184 I CB 2.077 39.969 38.000 -0.180 0.000 1.228 184 I HN 0.516 nan 8.210 nan 0.000 0.443 185 E N 2.192 121.634 120.200 -1.263 0.000 2.384 185 E HA 0.303 4.673 4.350 0.032 0.000 0.266 185 E C -1.507 174.793 176.600 -0.501 0.000 1.012 185 E CA -0.127 55.672 56.400 -1.002 0.000 0.901 185 E CB 1.009 30.357 29.700 -0.587 0.000 0.967 185 E HN 0.729 nan 8.360 nan 0.000 0.435 186 C N 6.715 125.794 119.300 -0.367 0.000 3.094 186 C HA 0.452 4.931 4.460 0.032 0.000 0.414 186 C C -1.531 173.364 174.990 -0.159 0.000 0.993 186 C CA -0.340 58.482 59.018 -0.327 0.000 1.217 186 C CB 0.251 27.871 27.740 -0.200 0.000 1.603 186 C HN 0.995 nan 8.230 nan 0.000 0.564 187 H N 2.371 121.509 119.070 0.114 0.000 2.917 187 H HA 0.330 4.905 4.556 0.032 0.000 0.299 187 H C -2.880 172.610 175.328 0.269 0.000 1.418 187 H CA -1.047 55.120 56.048 0.198 0.000 1.138 187 H CB 0.566 30.409 29.762 0.136 0.000 1.830 187 H HN 0.108 nan 8.280 nan 0.000 0.514 188 P HA -0.100 nan 4.420 nan 0.000 0.222 188 P C 0.609 178.169 177.300 0.434 0.000 1.147 188 P CA 1.314 64.584 63.100 0.284 0.000 0.790 188 P CB -0.097 31.617 31.700 0.024 0.000 0.780 189 Y N -1.739 118.875 120.300 0.523 0.000 2.511 189 Y HA 0.320 4.889 4.550 0.031 0.000 0.279 189 Y C 1.049 177.212 175.900 0.439 0.000 1.157 189 Y CA -0.502 57.887 58.100 0.482 0.000 1.300 189 Y CB -0.356 38.442 38.460 0.562 0.000 1.052 189 Y HN -0.116 nan 8.280 nan 0.000 0.529 190 L N 0.328 121.774 121.223 0.371 0.000 2.457 190 L HA 0.280 4.639 4.340 0.032 0.000 0.259 190 L C 0.819 177.639 176.870 -0.082 0.000 1.377 190 L CA 0.082 54.942 54.840 0.033 0.000 0.887 190 L CB 0.302 42.244 42.059 -0.195 0.000 1.085 190 L HN 0.059 nan 8.230 nan 0.000 0.509 191 T N -2.126 112.459 114.554 0.051 0.000 3.067 191 T HA 0.015 4.384 4.350 0.032 0.000 0.261 191 T C 0.703 175.393 174.700 -0.017 0.000 1.110 191 T CA 0.503 62.634 62.100 0.051 0.000 1.113 191 T CB -0.166 68.783 68.868 0.134 0.000 0.917 191 T HN 0.559 nan 8.240 nan 0.000 0.499 192 Q N 0.373 120.159 119.800 -0.023 0.000 2.457 192 Q HA -0.262 4.098 4.340 0.032 0.000 0.283 192 Q C 0.622 176.612 176.000 -0.016 0.000 1.234 192 Q CA 0.925 56.709 55.803 -0.031 0.000 0.877 192 Q CB -1.684 27.010 28.738 -0.073 0.000 1.250 192 Q HN 0.695 nan 8.270 nan 0.000 0.481 193 E N 0.647 120.846 120.200 -0.001 0.000 2.097 193 E HA -0.201 4.169 4.350 0.032 0.000 0.196 193 E C 1.730 178.334 176.600 0.008 0.000 1.000 193 E CA 1.473 57.873 56.400 -0.000 0.000 0.804 193 E CB 0.135 29.841 29.700 0.011 0.000 0.740 193 E HN 0.309 nan 8.360 nan 0.000 0.454 194 K N 0.094 120.498 120.400 0.008 0.000 2.062 194 K HA -0.091 4.248 4.320 0.032 0.000 0.205 194 K C 2.155 178.787 176.600 0.053 0.000 1.051 194 K CA 0.576 56.869 56.287 0.010 0.000 0.941 194 K CB -0.501 31.980 32.500 -0.031 0.000 0.719 194 K HN 0.134 nan 8.250 nan 0.000 0.440 195 L N 1.603 122.857 121.223 0.052 0.000 2.056 195 L HA -0.034 4.325 4.340 0.032 0.000 0.207 195 L C 2.073 179.015 176.870 0.120 0.000 1.078 195 L CA 1.315 56.223 54.840 0.112 0.000 0.749 195 L CB -0.393 41.714 42.059 0.079 0.000 0.901 195 L HN 0.044 nan 8.230 nan 0.000 0.433 196 I N -0.907 119.691 120.570 0.046 0.000 2.315 196 I HA -0.262 3.927 4.170 0.032 0.000 0.248 196 I C 2.471 178.601 176.117 0.021 0.000 1.117 196 I CA 1.136 62.443 61.300 0.012 0.000 1.404 196 I CB -0.242 37.736 38.000 -0.036 0.000 1.071 196 I HN 0.370 nan 8.210 nan 0.000 0.419 197 Q N 0.661 120.484 119.800 0.038 0.000 2.084 197 Q HA -0.277 4.082 4.340 0.032 0.000 0.202 197 Q C 2.123 178.164 176.000 0.067 0.000 0.978 197 Q CA 1.937 57.761 55.803 0.035 0.000 0.844 197 Q CB -0.625 28.135 28.738 0.037 0.000 0.898 197 Q HN 0.574 nan 8.270 nan 0.000 0.426 198 Y N -0.394 119.921 120.300 0.025 0.000 2.145 198 Y HA -0.230 4.339 4.550 0.031 0.000 0.286 198 Y C 2.207 178.127 175.900 0.033 0.000 1.145 198 Y CA 1.797 59.936 58.100 0.065 0.000 1.148 198 Y CB -0.670 37.902 38.460 0.186 0.000 0.981 198 Y HN 0.274 nan 8.280 nan 0.000 0.507 199 C N 0.578 119.876 119.300 -0.003 0.000 2.429 199 C HA -0.205 4.274 4.460 0.032 0.000 0.277 199 C C 2.628 177.520 174.990 -0.164 0.000 1.262 199 C CA 1.477 60.415 59.018 -0.132 0.000 1.733 199 C CB -1.187 26.543 27.740 -0.017 0.000 2.010 199 C HN 0.631 nan 8.230 nan 0.000 0.483 200 Q N 0.944 120.685 119.800 -0.099 0.000 2.124 200 Q HA -0.160 4.199 4.340 0.032 0.000 0.202 200 Q C 2.386 178.319 176.000 -0.111 0.000 0.977 200 Q CA 1.900 57.648 55.803 -0.091 0.000 0.850 200 Q CB -0.250 28.450 28.738 -0.064 0.000 0.901 200 Q HN 0.867 nan 8.270 nan 0.000 0.429 201 S N 0.373 115.994 115.700 -0.132 0.000 2.442 201 S HA -0.074 4.415 4.470 0.032 0.000 0.236 201 S C 1.511 176.006 174.600 -0.175 0.000 1.007 201 S CA 0.759 58.880 58.200 -0.132 0.000 0.965 201 S CB 0.063 63.197 63.200 -0.110 0.000 0.773 201 S HN 0.110 nan 8.310 nan 0.000 0.504 202 K N 0.835 121.079 120.400 -0.260 0.000 2.417 202 K HA 0.295 4.635 4.320 0.032 0.000 0.196 202 K C 1.323 177.833 176.600 -0.150 0.000 1.023 202 K CA 0.534 56.676 56.287 -0.241 0.000 1.122 202 K CB -0.296 31.981 32.500 -0.373 0.000 0.850 202 K HN 0.590 nan 8.250 nan 0.000 0.521 203 G N 1.831 110.559 108.800 -0.120 0.000 2.148 203 G HA2 -0.257 3.722 3.960 0.032 0.000 0.254 203 G HA3 -0.257 3.722 3.960 0.032 0.000 0.254 203 G C 0.112 174.969 174.900 -0.072 0.000 0.981 203 G CA -0.111 44.941 45.100 -0.080 0.000 0.670 203 G HN 0.315 nan 8.290 nan 0.000 0.528 204 I N 1.257 121.770 120.570 -0.095 0.000 2.337 204 I HA 0.291 4.480 4.170 0.032 0.000 0.291 204 I C 0.920 176.997 176.117 -0.067 0.000 1.046 204 I CA -0.770 60.481 61.300 -0.081 0.000 1.324 204 I CB 1.354 39.291 38.000 -0.105 0.000 1.409 204 I HN -0.126 nan 8.210 nan 0.000 0.494 205 V N 7.888 127.771 119.914 -0.051 0.000 2.614 205 V HA 0.127 4.266 4.120 0.032 0.000 0.291 205 V C 0.317 176.385 176.094 -0.044 0.000 1.049 205 V CA -0.335 61.935 62.300 -0.051 0.000 1.038 205 V CB 1.626 33.418 31.823 -0.052 0.000 0.980 205 V HN 0.369 nan 8.190 nan 0.000 0.481 206 V N 4.380 124.266 119.914 -0.047 0.000 2.427 206 V HA 0.389 4.528 4.120 0.032 0.000 0.286 206 V C 0.313 176.390 176.094 -0.027 0.000 1.034 206 V CA -0.360 61.916 62.300 -0.040 0.000 0.893 206 V CB 1.974 33.766 31.823 -0.051 0.000 0.982 206 V HN 0.966 nan 8.190 nan 0.000 0.452 207 T N 4.182 118.736 114.554 -0.000 0.000 2.794 207 T HA 0.610 4.979 4.350 0.032 0.000 0.280 207 T C 0.095 174.811 174.700 0.027 0.000 0.987 207 T CA -0.253 61.871 62.100 0.040 0.000 0.993 207 T CB 1.458 70.391 68.868 0.108 0.000 0.939 207 T HN 0.873 nan 8.240 nan 0.000 0.449 208 A N 3.808 126.642 122.820 0.023 0.000 2.279 208 A HA 0.604 4.944 4.320 0.032 0.000 0.306 208 A C -0.348 177.311 177.584 0.124 0.000 1.300 208 A CA -0.692 51.347 52.037 0.003 0.000 0.925 208 A CB -0.293 18.691 19.000 -0.027 0.000 1.152 208 A HN 0.798 nan 8.150 nan 0.000 0.544 209 Y N 1.213 121.562 120.300 0.081 0.000 2.432 209 Y HA 0.566 5.134 4.550 0.031 0.000 0.322 209 Y C 0.550 176.557 175.900 0.178 0.000 1.246 209 Y CA -1.536 56.643 58.100 0.131 0.000 1.268 209 Y CB 0.291 38.833 38.460 0.138 0.000 1.276 209 Y HN 0.764 nan 8.280 nan 0.000 0.499 210 S N 1.634 117.665 115.700 0.552 0.000 3.550 210 S HA -0.123 4.366 4.470 0.032 0.000 0.372 210 S C -1.831 172.972 174.600 0.338 0.000 0.966 210 S CA 0.665 59.124 58.200 0.432 0.000 1.229 210 S CB -1.278 62.249 63.200 0.545 0.000 0.917 210 S HN 0.845 nan 8.310 nan 0.000 0.496 211 P HA 0.030 nan 4.420 nan 0.000 0.229 211 P C 0.857 178.254 177.300 0.162 0.000 1.160 211 P CA 0.670 63.905 63.100 0.224 0.000 0.777 211 P CB 0.008 31.807 31.700 0.165 0.000 0.814 212 L N -1.623 119.667 121.223 0.111 0.000 2.628 212 L HA 0.392 4.751 4.340 0.032 0.000 0.229 212 L C 1.411 178.286 176.870 0.008 0.000 1.137 212 L CA 0.450 55.319 54.840 0.048 0.000 0.909 212 L CB -0.774 41.310 42.059 0.041 0.000 1.137 212 L HN 0.054 nan 8.230 nan 0.000 0.470 213 G N -0.164 108.631 108.800 -0.008 0.000 2.143 213 G HA2 -0.342 3.637 3.960 0.032 0.000 0.249 213 G HA3 -0.342 3.637 3.960 0.032 0.000 0.249 213 G C 0.538 175.462 174.900 0.039 0.000 0.981 213 G CA 0.344 45.419 45.100 -0.042 0.000 0.665 213 G HN 0.333 nan 8.290 nan 0.000 0.528 214 S N -0.330 115.396 115.700 0.042 0.000 3.524 214 S HA -0.148 4.341 4.470 0.032 0.000 0.377 214 S C -0.002 174.535 174.600 -0.105 0.000 0.949 214 S CA 1.187 59.369 58.200 -0.030 0.000 1.264 214 S CB -0.387 62.835 63.200 0.036 0.000 0.918 214 S HN 0.662 nan 8.310 nan 0.000 0.517 215 P HA -0.046 nan 4.420 nan 0.000 0.228 215 P C 0.743 177.955 177.300 -0.146 0.000 1.151 215 P CA 1.337 64.398 63.100 -0.066 0.000 0.770 215 P CB -0.154 31.526 31.700 -0.034 0.000 0.786 216 D N -0.621 119.642 120.400 -0.228 0.000 2.340 216 D HA -0.036 4.624 4.640 0.032 0.000 0.217 216 D C 0.674 176.698 176.300 -0.459 0.000 1.081 216 D CA -0.262 53.562 54.000 -0.293 0.000 0.842 216 D CB -0.576 40.050 40.800 -0.289 0.000 0.934 216 D HN 0.227 nan 8.370 nan 0.000 0.511 217 R N 0.769 120.930 120.500 -0.565 0.000 2.623 217 R HA 0.143 4.502 4.340 0.032 0.000 0.271 217 R C -1.796 174.069 176.300 -0.725 0.000 1.043 217 R CA -0.886 54.677 56.100 -0.895 0.000 1.083 217 R CB -0.234 29.340 30.300 -1.209 0.000 0.974 217 R HN -0.187 nan 8.270 nan 0.000 0.436 218 P HA -0.121 nan 4.420 nan 0.000 0.221 218 P C 0.218 177.498 177.300 -0.033 0.000 1.145 218 P CA 1.169 64.152 63.100 -0.195 0.000 0.795 218 P CB -0.090 31.633 31.700 0.037 0.000 0.775 219 W N -1.771 119.563 121.300 0.057 0.000 3.239 219 W HA 0.674 5.354 4.660 0.033 0.000 0.348 219 W C 0.286 176.847 176.519 0.071 0.000 1.183 219 W CA -0.680 56.703 57.345 0.062 0.000 1.819 219 W CB -1.182 28.323 29.460 0.076 0.000 1.091 219 W HN -0.173 nan 8.180 nan 0.000 0.629 220 A N 2.319 125.096 122.820 -0.073 0.000 2.492 220 A HA 0.401 4.740 4.320 0.032 0.000 0.236 220 A C 0.320 177.965 177.584 0.103 0.000 1.078 220 A CA 0.126 52.175 52.037 0.021 0.000 0.773 220 A CB 0.281 19.245 19.000 -0.061 0.000 1.023 220 A HN 0.375 nan 8.150 nan 0.000 0.504 221 K N 1.319 121.800 120.400 0.134 0.000 2.375 221 K HA 0.403 4.742 4.320 0.032 0.000 0.249 221 K C -2.190 174.460 176.600 0.083 0.000 0.942 221 K CA -1.808 54.544 56.287 0.108 0.000 0.806 221 K CB 2.053 34.629 32.500 0.127 0.000 1.227 221 K HN 0.380 nan 8.250 nan 0.000 0.430 222 P HA -0.189 nan 4.420 nan 0.000 0.218 222 P C 0.145 177.464 177.300 0.031 0.000 1.148 222 P CA 1.462 64.583 63.100 0.034 0.000 0.822 222 P CB 0.281 31.995 31.700 0.022 0.000 0.784 223 E N -0.327 119.896 120.200 0.038 0.000 2.418 223 E HA -0.051 4.318 4.350 0.032 0.000 0.197 223 E C 0.549 177.158 176.600 0.015 0.000 1.026 223 E CA 0.327 56.740 56.400 0.022 0.000 0.862 223 E CB -0.630 29.087 29.700 0.029 0.000 0.799 223 E HN 0.328 nan 8.360 nan 0.000 0.518 224 D N 1.775 122.212 120.400 0.061 0.000 2.382 224 D HA 0.057 4.716 4.640 0.032 0.000 0.240 224 D C -2.098 174.155 176.300 -0.078 0.000 1.146 224 D CA -1.504 52.546 54.000 0.084 0.000 0.897 224 D CB 0.157 41.125 40.800 0.281 0.000 1.197 224 D HN -0.084 nan 8.370 nan 0.000 0.432 225 P HA 0.009 nan 4.420 nan 0.000 0.266 225 P C -0.633 176.546 177.300 -0.202 0.000 1.193 225 P CA -0.013 62.787 63.100 -0.499 0.000 0.770 225 P CB 0.479 31.468 31.700 -1.185 0.000 0.836 226 S N 2.194 117.874 115.700 -0.032 0.000 2.707 226 S HA 0.283 4.772 4.470 0.032 0.000 0.312 226 S C 1.037 175.680 174.600 0.071 0.000 1.116 226 S CA -0.723 57.508 58.200 0.051 0.000 1.078 226 S CB -0.085 63.124 63.200 0.015 0.000 0.997 226 S HN 0.292 nan 8.310 nan 0.000 0.477 227 L N 3.896 125.124 121.223 0.009 0.000 2.042 227 L HA -0.084 4.275 4.340 0.032 0.000 0.210 227 L C 1.788 178.615 176.870 -0.072 0.000 1.076 227 L CA 0.931 55.673 54.840 -0.164 0.000 0.749 227 L CB -0.311 41.592 42.059 -0.260 0.000 0.893 227 L HN 0.559 nan 8.230 nan 0.000 0.432 228 L N -0.501 120.703 121.223 -0.032 0.000 2.201 228 L HA -0.148 4.212 4.340 0.032 0.000 0.212 228 L C 1.875 178.734 176.870 -0.019 0.000 1.105 228 L CA 1.662 56.490 54.840 -0.020 0.000 0.775 228 L CB -0.554 41.500 42.059 -0.009 0.000 0.913 228 L HN 0.274 nan 8.230 nan 0.000 0.440 229 E N -1.794 118.396 120.200 -0.016 0.000 2.538 229 E HA 0.026 4.396 4.350 0.032 0.000 0.207 229 E C 0.035 176.620 176.600 -0.027 0.000 1.002 229 E CA -0.259 56.129 56.400 -0.020 0.000 0.952 229 E CB 0.364 30.053 29.700 -0.018 0.000 1.031 229 E HN 0.196 nan 8.360 nan 0.000 0.476 230 D N 2.278 122.662 120.400 -0.026 0.000 2.412 230 D HA -0.024 4.635 4.640 0.032 0.000 0.257 230 D C -1.310 174.955 176.300 -0.059 0.000 1.217 230 D CA -1.716 52.258 54.000 -0.043 0.000 0.897 230 D CB 1.204 41.983 40.800 -0.035 0.000 1.132 230 D HN -0.004 nan 8.370 nan 0.000 0.493 231 P HA -0.125 nan 4.420 nan 0.000 0.220 231 P C 1.125 178.396 177.300 -0.048 0.000 1.148 231 P CA 0.838 63.907 63.100 -0.050 0.000 0.803 231 P CB 0.429 32.098 31.700 -0.052 0.000 0.782 232 R N -0.253 120.192 120.500 -0.091 0.000 2.081 232 R HA -0.014 4.345 4.340 0.032 0.000 0.235 232 R C 2.598 178.916 176.300 0.030 0.000 1.131 232 R CA 1.218 57.283 56.100 -0.058 0.000 0.960 232 R CB -0.774 29.389 30.300 -0.227 0.000 0.856 232 R HN 0.249 nan 8.270 nan 0.000 0.436 233 I N 0.998 121.569 120.570 0.002 0.000 2.353 233 I HA -0.221 3.968 4.170 0.032 0.000 0.248 233 I C 2.037 178.169 176.117 0.025 0.000 1.119 233 I CA 1.137 62.465 61.300 0.047 0.000 1.417 233 I CB -0.345 37.661 38.000 0.010 0.000 1.078 233 I HN 0.110 nan 8.210 nan 0.000 0.421 234 K N 1.389 121.789 120.400 0.001 0.000 2.059 234 K HA -0.242 4.097 4.320 0.032 0.000 0.212 234 K C 2.301 178.906 176.600 0.009 0.000 1.050 234 K CA 1.869 58.155 56.287 -0.002 0.000 0.927 234 K CB -0.403 32.089 32.500 -0.014 0.000 0.714 234 K HN 0.356 nan 8.250 nan 0.000 0.447 235 A N 1.575 124.404 122.820 0.015 0.000 1.877 235 A HA -0.167 4.172 4.320 0.032 0.000 0.216 235 A C 2.195 179.802 177.584 0.039 0.000 1.186 235 A CA 1.430 53.479 52.037 0.020 0.000 0.620 235 A CB -0.610 18.404 19.000 0.024 0.000 0.822 235 A HN 0.197 nan 8.150 nan 0.000 0.443 236 I N -0.263 120.350 120.570 0.070 0.000 2.179 236 I HA -0.286 3.903 4.170 0.032 0.000 0.242 236 I C 3.003 179.216 176.117 0.160 0.000 1.088 236 I CA 1.032 62.406 61.300 0.124 0.000 1.357 236 I CB -0.398 37.681 38.000 0.132 0.000 1.051 236 I HN 0.365 nan 8.210 nan 0.000 0.409 237 A N 0.821 123.695 122.820 0.090 0.000 1.917 237 A HA -0.257 4.082 4.320 0.032 0.000 0.219 237 A C 2.517 180.113 177.584 0.021 0.000 1.182 237 A CA 2.230 54.293 52.037 0.043 0.000 0.633 237 A CB -0.922 18.077 19.000 -0.002 0.000 0.819 237 A HN 0.464 nan 8.150 nan 0.000 0.448 238 A N -0.789 122.037 122.820 0.010 0.000 1.930 238 A HA -0.112 4.228 4.320 0.032 0.000 0.217 238 A C 2.122 179.690 177.584 -0.027 0.000 1.175 238 A CA 1.745 53.773 52.037 -0.015 0.000 0.627 238 A CB -0.422 18.569 19.000 -0.015 0.000 0.815 238 A HN 0.500 nan 8.150 nan 0.000 0.443 239 K N -0.838 119.542 120.400 -0.033 0.000 2.103 239 K HA -0.197 4.143 4.320 0.032 0.000 0.207 239 K C 1.081 177.559 176.600 -0.203 0.000 1.048 239 K CA 1.538 57.752 56.287 -0.122 0.000 0.930 239 K CB -0.241 32.163 32.500 -0.160 0.000 0.716 239 K HN 0.675 nan 8.250 nan 0.000 0.444 240 H N -0.149 118.901 119.070 -0.034 0.000 2.529 240 H HA 0.103 4.678 4.556 0.032 0.000 0.277 240 H C -0.256 174.988 175.328 -0.140 0.000 1.004 240 H CA 0.103 56.117 56.048 -0.057 0.000 1.167 240 H CB 0.181 29.919 29.762 -0.041 0.000 1.445 240 H HN 0.280 nan 8.280 nan 0.000 0.554 241 N N 1.525 120.203 118.700 -0.036 0.000 2.725 241 N HA -0.167 4.592 4.740 0.032 0.000 0.251 241 N C -0.552 174.875 175.510 -0.139 0.000 1.031 241 N CA 0.622 53.630 53.050 -0.070 0.000 0.720 241 N CB -0.213 38.244 38.487 -0.049 0.000 0.930 241 N HN 0.238 nan 8.380 nan 0.000 0.543 242 K N -0.549 119.738 120.400 -0.189 0.000 2.378 242 K HA 0.563 4.902 4.320 0.032 0.000 0.244 242 K C 0.587 177.094 176.600 -0.155 0.000 1.039 242 K CA -0.489 55.629 56.287 -0.281 0.000 0.863 242 K CB 1.177 33.282 32.500 -0.658 0.000 1.326 242 K HN 0.186 nan 8.250 nan 0.000 0.460 243 T N -2.645 111.835 114.554 -0.124 0.000 2.881 243 T HA 0.107 4.476 4.350 0.032 0.000 0.278 243 T C 1.487 176.162 174.700 -0.042 0.000 0.982 243 T CA -0.031 62.033 62.100 -0.061 0.000 0.989 243 T CB 0.778 69.626 68.868 -0.034 0.000 1.058 243 T HN 0.658 nan 8.240 nan 0.000 0.529 244 T N -1.175 113.367 114.554 -0.019 0.000 2.833 244 T HA -0.048 4.322 4.350 0.032 0.000 0.269 244 T C 2.301 177.008 174.700 0.011 0.000 1.054 244 T CA 0.951 63.048 62.100 -0.004 0.000 1.135 244 T CB -0.979 67.885 68.868 -0.008 0.000 0.869 244 T HN 0.830 nan 8.240 nan 0.000 0.466 245 A N 1.684 124.512 122.820 0.013 0.000 1.902 245 A HA -0.126 4.213 4.320 0.032 0.000 0.217 245 A C 2.474 180.090 177.584 0.054 0.000 1.181 245 A CA 1.657 53.715 52.037 0.034 0.000 0.623 245 A CB -0.860 18.161 19.000 0.035 0.000 0.818 245 A HN 0.643 nan 8.150 nan 0.000 0.443 246 Q N -0.643 119.183 119.800 0.043 0.000 2.124 246 Q HA -0.111 4.249 4.340 0.032 0.000 0.202 246 Q C 2.099 178.213 176.000 0.190 0.000 0.977 246 Q CA 1.602 57.452 55.803 0.078 0.000 0.850 246 Q CB -0.302 28.422 28.738 -0.024 0.000 0.901 246 Q HN 0.497 nan 8.270 nan 0.000 0.429 247 V N 0.832 120.829 119.914 0.138 0.000 2.427 247 V HA -0.221 3.918 4.120 0.032 0.000 0.248 247 V C 2.052 178.236 176.094 0.149 0.000 1.051 247 V CA 1.367 63.780 62.300 0.188 0.000 1.048 247 V CB -0.342 31.542 31.823 0.101 0.000 0.666 247 V HN 0.355 nan 8.190 nan 0.000 0.456 248 L N -0.843 120.445 121.223 0.108 0.000 2.201 248 L HA -0.112 4.248 4.340 0.032 0.000 0.212 248 L C 2.171 179.137 176.870 0.160 0.000 1.105 248 L CA 1.360 56.280 54.840 0.134 0.000 0.775 248 L CB -0.331 41.778 42.059 0.084 0.000 0.913 248 L HN 0.301 nan 8.230 nan 0.000 0.440 249 I N -0.950 119.685 120.570 0.108 0.000 2.400 249 I HA -0.165 4.024 4.170 0.032 0.000 0.248 249 I C 2.671 178.780 176.117 -0.015 0.000 1.109 249 I CA 0.440 61.770 61.300 0.050 0.000 1.425 249 I CB -0.083 37.934 38.000 0.028 0.000 1.094 249 I HN 0.122 nan 8.210 nan 0.000 0.425 250 R N 1.149 121.643 120.500 -0.010 0.000 2.120 250 R HA -0.205 4.154 4.340 0.032 0.000 0.234 250 R C 2.174 178.432 176.300 -0.070 0.000 1.123 250 R CA 1.503 57.507 56.100 -0.159 0.000 0.975 250 R CB -0.767 29.341 30.300 -0.319 0.000 0.866 250 R HN 0.254 nan 8.270 nan 0.000 0.446 251 F N 2.430 122.316 119.950 -0.107 0.000 2.046 251 F HA -0.069 4.477 4.527 0.032 0.000 0.297 251 F C -1.015 174.735 175.800 -0.082 0.000 1.123 251 F CA 1.197 59.147 58.000 -0.084 0.000 1.199 251 F CB -1.156 37.824 39.000 -0.033 0.000 0.972 251 F HN 0.091 nan 8.300 nan 0.000 0.474 252 P HA -0.175 nan 4.420 nan 0.000 0.221 252 P C 1.958 179.111 177.300 -0.247 0.000 1.150 252 P CA 1.859 64.729 63.100 -0.383 0.000 0.800 252 P CB -0.392 31.182 31.700 -0.209 0.000 0.787 253 M N -0.477 119.009 119.600 -0.191 0.000 2.108 253 M HA -0.172 4.327 4.480 0.032 0.000 0.261 253 M C 2.220 178.415 176.300 -0.174 0.000 1.066 253 M CA 1.848 57.040 55.300 -0.180 0.000 1.107 253 M CB -0.887 31.570 32.600 -0.239 0.000 1.356 253 M HN -0.026 nan 8.290 nan 0.000 0.406 254 Q N -0.199 119.490 119.800 -0.185 0.000 2.482 254 Q HA -0.014 4.345 4.340 0.032 0.000 0.209 254 Q C 1.091 177.003 176.000 -0.146 0.000 0.961 254 Q CA 0.453 56.166 55.803 -0.151 0.000 0.945 254 Q CB 0.161 28.822 28.738 -0.128 0.000 1.012 254 Q HN 0.497 nan 8.270 nan 0.000 0.515 255 R N 0.486 120.867 120.500 -0.198 0.000 2.427 255 R HA 0.115 4.475 4.340 0.032 0.000 0.262 255 R C -0.197 176.017 176.300 -0.143 0.000 0.943 255 R CA -0.120 55.865 56.100 -0.191 0.000 1.081 255 R CB 0.339 30.469 30.300 -0.285 0.000 1.166 255 R HN 0.149 nan 8.270 nan 0.000 0.534 256 N N 0.829 119.453 118.700 -0.125 0.000 2.747 256 N HA -0.172 4.588 4.740 0.032 0.000 0.249 256 N C -0.674 174.778 175.510 -0.097 0.000 1.107 256 N CA 0.956 53.947 53.050 -0.097 0.000 0.707 256 N CB -1.460 36.979 38.487 -0.079 0.000 1.054 256 N HN 0.281 nan 8.380 nan 0.000 0.555 257 L N -0.244 120.910 121.223 -0.116 0.000 2.375 257 L HA 0.553 4.913 4.340 0.032 0.000 0.268 257 L C 0.988 177.818 176.870 -0.066 0.000 1.058 257 L CA -1.096 53.687 54.840 -0.095 0.000 0.803 257 L CB 1.109 43.093 42.059 -0.125 0.000 1.212 257 L HN -0.246 nan 8.230 nan 0.000 0.451 258 V N 1.823 121.719 119.914 -0.030 0.000 2.607 258 V HA 0.361 4.500 4.120 0.032 0.000 0.289 258 V C 0.012 176.129 176.094 0.039 0.000 1.053 258 V CA -0.347 61.967 62.300 0.023 0.000 0.996 258 V CB 1.858 33.717 31.823 0.061 0.000 0.995 258 V HN 0.476 nan 8.190 nan 0.000 0.476 259 V N 6.405 126.351 119.914 0.053 0.000 2.841 259 V HA 0.643 4.782 4.120 0.032 0.000 0.310 259 V C -0.556 175.580 176.094 0.070 0.000 1.090 259 V CA -0.610 61.723 62.300 0.056 0.000 0.930 259 V CB 2.122 33.958 31.823 0.021 0.000 1.014 259 V HN 0.803 nan 8.190 nan 0.000 0.425 260 I N 3.962 124.588 120.570 0.094 0.000 2.925 260 I HA 0.539 4.728 4.170 0.032 0.000 0.296 260 I C -2.634 173.553 176.117 0.116 0.000 1.413 260 I CA -1.732 59.611 61.300 0.072 0.000 0.932 260 I CB 1.304 39.336 38.000 0.054 0.000 1.873 260 I HN 0.374 nan 8.210 nan 0.000 0.619 261 P HA 0.029 nan 4.420 nan 0.000 0.268 261 P C -0.693 176.663 177.300 0.094 0.000 1.205 261 P CA 0.073 63.247 63.100 0.123 0.000 0.771 261 P CB 1.306 33.088 31.700 0.136 0.000 0.858 262 K N 1.958 122.391 120.400 0.056 0.000 2.159 262 K HA 0.487 4.826 4.320 0.032 0.000 0.266 262 K C -0.996 175.593 176.600 -0.019 0.000 0.975 262 K CA -0.418 55.871 56.287 0.004 0.000 0.865 262 K CB 1.064 33.549 32.500 -0.024 0.000 1.087 262 K HN 0.495 nan 8.250 nan 0.000 0.446 263 S N 2.195 117.869 115.700 -0.044 0.000 2.537 263 S HA 0.302 4.792 4.470 0.032 0.000 0.271 263 S C -0.213 174.346 174.600 -0.068 0.000 1.148 263 S CA -0.534 57.638 58.200 -0.047 0.000 0.868 263 S CB 1.189 64.380 63.200 -0.014 0.000 1.115 263 S HN 0.423 nan 8.310 nan 0.000 0.461 264 V N 0.901 120.777 119.914 -0.064 0.000 3.483 264 V HA 0.442 4.581 4.120 0.032 0.000 0.301 264 V C 0.329 176.396 176.094 -0.045 0.000 1.389 264 V CA 0.015 62.279 62.300 -0.060 0.000 1.101 264 V CB -0.085 31.703 31.823 -0.059 0.000 0.971 264 V HN 0.711 nan 8.190 nan 0.000 0.434 265 T N 3.649 118.182 114.554 -0.034 0.000 2.738 265 T HA 0.369 4.738 4.350 0.032 0.000 0.298 265 T C -1.713 172.982 174.700 -0.008 0.000 0.962 265 T CA -0.742 61.346 62.100 -0.020 0.000 0.972 265 T CB 1.580 70.439 68.868 -0.014 0.000 0.928 265 T HN 0.205 nan 8.240 nan 0.000 0.474 266 P HA -0.126 nan 4.420 nan 0.000 0.216 266 P C 1.232 178.547 177.300 0.025 0.000 1.150 266 P CA 1.046 64.148 63.100 0.003 0.000 0.843 266 P CB 0.292 31.992 31.700 0.001 0.000 0.787 267 E N -0.744 119.470 120.200 0.023 0.000 2.110 267 E HA -0.132 4.237 4.350 0.032 0.000 0.193 267 E C 2.075 178.707 176.600 0.053 0.000 0.988 267 E CA 1.086 57.507 56.400 0.036 0.000 0.804 267 E CB -0.582 29.131 29.700 0.023 0.000 0.745 267 E HN 0.242 nan 8.360 nan 0.000 0.458 268 R N -0.015 120.513 120.500 0.046 0.000 2.090 268 R HA 0.081 4.440 4.340 0.032 0.000 0.228 268 R C 2.311 178.677 176.300 0.110 0.000 1.110 268 R CA 0.830 56.967 56.100 0.063 0.000 0.973 268 R CB -0.262 30.060 30.300 0.037 0.000 0.869 268 R HN 0.181 nan 8.270 nan 0.000 0.440 269 I N 0.693 121.320 120.570 0.094 0.000 2.163 269 I HA -0.301 3.888 4.170 0.032 0.000 0.243 269 I C 2.570 178.869 176.117 0.304 0.000 1.085 269 I CA 1.435 62.822 61.300 0.146 0.000 1.347 269 I CB -0.416 37.589 38.000 0.008 0.000 1.044 269 I HN 0.206 nan 8.210 nan 0.000 0.408 270 A N 0.331 123.272 122.820 0.201 0.000 1.877 270 A HA -0.266 4.073 4.320 0.032 0.000 0.216 270 A C 2.341 180.058 177.584 0.222 0.000 1.186 270 A CA 1.929 54.093 52.037 0.213 0.000 0.620 270 A CB -0.681 18.398 19.000 0.131 0.000 0.822 270 A HN 0.535 nan 8.150 nan 0.000 0.443 271 E N -0.024 120.273 120.200 0.161 0.000 2.077 271 E HA -0.239 4.130 4.350 0.032 0.000 0.193 271 E C 1.433 178.119 176.600 0.143 0.000 0.989 271 E CA 1.430 57.904 56.400 0.123 0.000 0.800 271 E CB -0.206 29.541 29.700 0.078 0.000 0.746 271 E HN 0.529 nan 8.360 nan 0.000 0.452 272 N N -0.149 118.667 118.700 0.193 0.000 2.381 272 N HA -0.124 4.636 4.740 0.032 0.000 0.182 272 N C 1.201 176.830 175.510 0.199 0.000 1.025 272 N CA 0.671 53.840 53.050 0.199 0.000 0.888 272 N CB -0.306 38.337 38.487 0.261 0.000 0.965 272 N HN 0.224 nan 8.380 nan 0.000 0.438 273 F N 1.233 121.220 119.950 0.061 0.000 2.615 273 F HA 0.162 4.708 4.527 0.032 0.000 0.297 273 F C 0.655 176.510 175.800 0.091 0.000 1.124 273 F CA 0.359 58.331 58.000 -0.046 0.000 1.451 273 F CB 0.255 39.157 39.000 -0.162 0.000 1.103 273 F HN -0.210 nan 8.300 nan 0.000 0.569 274 K N 1.090 121.568 120.400 0.130 0.000 2.751 274 K HA 0.165 4.504 4.320 0.032 0.000 0.252 274 K C 0.363 177.007 176.600 0.072 0.000 1.277 274 K CA 0.055 56.406 56.287 0.107 0.000 1.226 274 K CB 0.015 32.586 32.500 0.118 0.000 1.658 274 K HN 0.169 nan 8.250 nan 0.000 0.303 275 V N -2.606 117.268 119.914 -0.066 0.000 3.252 275 V HA 0.234 4.373 4.120 0.032 0.000 0.320 275 V C 0.240 176.097 176.094 -0.395 0.000 1.459 275 V CA -0.294 61.940 62.300 -0.110 0.000 1.095 275 V CB -0.569 31.073 31.823 -0.301 0.000 0.997 275 V HN 0.268 nan 8.190 nan 0.000 0.469 276 F N 2.347 122.245 119.950 -0.087 0.000 2.684 276 F HA 0.407 4.953 4.527 0.032 0.000 0.298 276 F C 1.167 176.944 175.800 -0.039 0.000 1.120 276 F CA -0.197 57.728 58.000 -0.125 0.000 1.332 276 F CB 0.583 39.476 39.000 -0.180 0.000 0.986 276 F HN 0.366 nan 8.300 nan 0.000 0.524 277 D N -0.293 120.220 120.400 0.190 0.000 2.563 277 D HA 0.115 4.774 4.640 0.032 0.000 0.237 277 D C -0.100 176.352 176.300 0.254 0.000 1.282 277 D CA -0.046 54.065 54.000 0.185 0.000 0.816 277 D CB -0.417 40.483 40.800 0.167 0.000 1.066 277 D HN 0.169 nan 8.370 nan 0.000 0.501 278 F N -0.981 118.955 119.950 -0.025 0.000 2.686 278 F HA 0.740 5.286 4.527 0.032 0.000 0.311 278 F C -1.678 174.073 175.800 -0.082 0.000 1.128 278 F CA -1.297 56.683 58.000 -0.033 0.000 0.946 278 F CB 1.457 40.435 39.000 -0.037 0.000 1.336 278 F HN -0.217 nan 8.300 nan 0.000 0.457 279 E N 2.387 122.447 120.200 -0.233 0.000 2.224 279 E HA 0.557 4.926 4.350 0.032 0.000 0.265 279 E C -1.502 174.938 176.600 -0.266 0.000 0.878 279 E CA -0.853 55.358 56.400 -0.315 0.000 0.759 279 E CB 1.805 31.439 29.700 -0.111 0.000 1.164 279 E HN 0.792 nan 8.360 nan 0.000 0.414 280 L N 2.919 123.939 121.223 -0.337 0.000 2.426 280 L HA 0.200 4.559 4.340 0.032 0.000 0.271 280 L C 0.727 177.590 176.870 -0.012 0.000 1.169 280 L CA -0.282 54.462 54.840 -0.160 0.000 0.836 280 L CB 0.777 42.774 42.059 -0.103 0.000 1.112 280 L HN 0.558 nan 8.230 nan 0.000 0.465 281 S N 0.497 116.250 115.700 0.088 0.000 2.600 281 S HA 0.092 4.581 4.470 0.032 0.000 0.265 281 S C 1.211 175.834 174.600 0.039 0.000 1.325 281 S CA -0.252 57.989 58.200 0.067 0.000 1.002 281 S CB 1.339 64.592 63.200 0.089 0.000 0.921 281 S HN 0.711 nan 8.310 nan 0.000 0.554 282 S N 0.446 116.162 115.700 0.025 0.000 2.399 282 S HA -0.236 4.253 4.470 0.032 0.000 0.231 282 S C 1.829 176.440 174.600 0.018 0.000 1.022 282 S CA 1.214 59.424 58.200 0.017 0.000 0.983 282 S CB -0.755 62.451 63.200 0.010 0.000 0.803 282 S HN 0.835 nan 8.310 nan 0.000 0.480 283 Q N 1.064 120.876 119.800 0.020 0.000 2.123 283 Q HA -0.152 4.207 4.340 0.032 0.000 0.199 283 Q C 1.288 177.289 176.000 0.001 0.000 0.966 283 Q CA 1.466 57.276 55.803 0.010 0.000 0.845 283 Q CB -0.156 28.591 28.738 0.016 0.000 0.907 283 Q HN 0.474 nan 8.270 nan 0.000 0.439 284 D N 0.077 120.493 120.400 0.027 0.000 2.123 284 D HA -0.187 4.472 4.640 0.032 0.000 0.196 284 D C 1.893 178.169 176.300 -0.040 0.000 0.992 284 D CA 1.144 55.154 54.000 0.016 0.000 0.833 284 D CB -0.049 40.803 40.800 0.086 0.000 0.954 284 D HN 0.324 nan 8.370 nan 0.000 0.455 285 M N 0.352 119.961 119.600 0.016 0.000 2.086 285 M HA -0.094 4.405 4.480 0.032 0.000 0.261 285 M C 2.250 178.575 176.300 0.041 0.000 1.067 285 M CA 1.154 56.505 55.300 0.085 0.000 1.116 285 M CB -1.288 31.381 32.600 0.115 0.000 1.348 285 M HN -0.054 nan 8.290 nan 0.000 0.407 286 T N 0.572 115.125 114.554 -0.001 0.000 2.788 286 T HA -0.105 4.264 4.350 0.032 0.000 0.268 286 T C 1.821 176.446 174.700 -0.125 0.000 1.044 286 T CA 1.855 63.937 62.100 -0.029 0.000 1.139 286 T CB -0.273 68.584 68.868 -0.018 0.000 0.867 286 T HN 0.413 nan 8.240 nan 0.000 0.454 287 T N 2.409 116.855 114.554 -0.181 0.000 2.708 287 T HA -0.020 4.349 4.350 0.032 0.000 0.266 287 T C 1.853 176.082 174.700 -0.784 0.000 1.037 287 T CA 0.630 62.524 62.100 -0.344 0.000 1.146 287 T CB -0.355 68.383 68.868 -0.217 0.000 0.865 287 T HN 0.066 nan 8.240 nan 0.000 0.435 288 L N 0.942 121.776 121.223 -0.648 0.000 2.042 288 L HA 0.018 4.377 4.340 0.032 0.000 0.210 288 L C 2.341 178.869 176.870 -0.569 0.000 1.076 288 L CA 1.453 55.786 54.840 -0.845 0.000 0.749 288 L CB -1.304 40.105 42.059 -1.083 0.000 0.893 288 L HN 0.303 nan 8.230 nan 0.000 0.432 289 L N -0.698 120.401 121.223 -0.208 0.000 2.187 289 L HA -0.216 4.143 4.340 0.032 0.000 0.213 289 L C 2.520 179.374 176.870 -0.027 0.000 1.100 289 L CA 1.365 56.231 54.840 0.043 0.000 0.765 289 L CB -0.599 41.525 42.059 0.109 0.000 0.904 289 L HN 0.431 nan 8.230 nan 0.000 0.437 290 S N -1.322 114.271 115.700 -0.178 0.000 2.474 290 S HA -0.154 4.335 4.470 0.032 0.000 0.235 290 S C 1.614 176.283 174.600 0.114 0.000 0.997 290 S CA 0.488 58.651 58.200 -0.062 0.000 0.949 290 S CB -0.459 62.681 63.200 -0.101 0.000 0.766 290 S HN 0.386 nan 8.310 nan 0.000 0.517 291 Y N 2.035 122.389 120.300 0.090 0.000 2.529 291 Y HA 0.357 4.926 4.550 0.032 0.000 0.290 291 Y C 0.962 176.999 175.900 0.228 0.000 1.177 291 Y CA -1.585 56.606 58.100 0.152 0.000 1.305 291 Y CB -1.683 36.889 38.460 0.186 0.000 1.047 291 Y HN 0.319 nan 8.280 nan 0.000 0.522 292 N N 1.547 120.435 118.700 0.314 0.000 2.294 292 N HA -0.099 4.660 4.740 0.032 0.000 0.263 292 N C 0.896 176.540 175.510 0.224 0.000 1.281 292 N CA 0.527 53.745 53.050 0.279 0.000 0.846 292 N CB 0.441 39.039 38.487 0.185 0.000 1.061 292 N HN 0.098 nan 8.380 nan 0.000 0.478 293 R N 2.149 122.798 120.500 0.247 0.000 2.509 293 R HA 0.150 4.509 4.340 0.032 0.000 0.297 293 R C -0.370 176.055 176.300 0.208 0.000 0.951 293 R CA -0.296 55.901 56.100 0.162 0.000 1.103 293 R CB -0.110 30.213 30.300 0.038 0.000 1.283 293 R HN 0.678 nan 8.270 nan 0.000 0.534 294 N N 0.551 119.387 118.700 0.226 0.000 2.716 294 N HA -0.231 4.528 4.740 0.032 0.000 0.250 294 N C -0.911 174.754 175.510 0.259 0.000 1.033 294 N CA 0.952 54.115 53.050 0.189 0.000 0.727 294 N CB -1.302 37.260 38.487 0.125 0.000 0.950 294 N HN 0.342 nan 8.380 nan 0.000 0.541 295 W N 1.734 123.124 121.300 0.149 0.000 2.311 295 W HA 0.356 5.037 4.660 0.034 0.000 0.317 295 W C 0.418 177.088 176.519 0.252 0.000 1.065 295 W CA -0.888 56.565 57.345 0.180 0.000 1.364 295 W CB 0.462 30.034 29.460 0.188 0.000 1.233 295 W HN -0.004 nan 8.180 nan 0.000 0.409 296 R N 5.330 125.716 120.500 -0.190 0.000 2.229 296 R HA 0.293 4.652 4.340 0.032 0.000 0.328 296 R C 0.156 176.198 176.300 -0.430 0.000 1.009 296 R CA -0.241 55.704 56.100 -0.258 0.000 0.864 296 R CB 1.441 31.603 30.300 -0.230 0.000 1.085 296 R HN 0.599 nan 8.270 nan 0.000 0.453 297 V N 3.857 123.556 119.914 -0.358 0.000 2.649 297 V HA -0.056 4.083 4.120 0.032 0.000 0.248 297 V C 0.291 176.592 176.094 0.345 0.000 1.054 297 V CA 0.980 63.145 62.300 -0.225 0.000 1.073 297 V CB 0.579 32.274 31.823 -0.213 0.000 0.699 297 V HN 0.821 nan 8.190 nan 0.000 0.463 298 C N 1.776 121.314 119.300 0.397 0.000 2.362 298 C HA 0.816 5.295 4.460 0.032 0.000 0.309 298 C C -0.096 175.233 174.990 0.566 0.000 1.110 298 C CA -0.136 59.307 59.018 0.708 0.000 1.485 298 C CB -1.050 27.163 27.740 0.788 0.000 1.949 298 C HN 0.535 nan 8.230 nan 0.000 0.419 299 A N 6.969 130.002 122.820 0.355 0.000 2.483 299 A HA 0.529 4.868 4.320 0.032 0.000 0.315 299 A C -1.395 176.142 177.584 -0.078 0.000 1.027 299 A CA -0.390 51.812 52.037 0.276 0.000 0.996 299 A CB -0.061 19.200 19.000 0.436 0.000 1.288 299 A HN 0.734 nan 8.150 nan 0.000 0.371 300 L N 2.159 123.235 121.223 -0.243 0.000 2.578 300 L HA 0.606 4.966 4.340 0.032 0.000 0.259 300 L C 0.955 177.748 176.870 -0.128 0.000 1.082 300 L CA -1.149 53.483 54.840 -0.346 0.000 0.843 300 L CB 0.550 42.265 42.059 -0.574 0.000 1.535 300 L HN 0.813 nan 8.230 nan 0.000 0.510 301 L N -0.483 120.651 121.223 -0.149 0.000 4.040 301 L HA -0.263 4.096 4.340 0.032 0.000 0.410 301 L C 1.733 178.549 176.870 -0.089 0.000 1.187 301 L CA 0.110 54.897 54.840 -0.088 0.000 0.956 301 L CB -1.328 40.716 42.059 -0.025 0.000 2.022 301 L HN 0.767 nan 8.230 nan 0.000 0.897 302 R N 1.152 121.613 120.500 -0.066 0.000 2.152 302 R HA -0.143 4.216 4.340 0.032 0.000 0.232 302 R C 1.364 177.503 176.300 -0.269 0.000 1.117 302 R CA 1.763 57.811 56.100 -0.086 0.000 0.981 302 R CB -0.177 30.142 30.300 0.031 0.000 0.870 302 R HN 0.677 nan 8.270 nan 0.000 0.451 303 D N -0.445 119.848 120.400 -0.177 0.000 2.358 303 D HA -0.025 4.635 4.640 0.032 0.000 0.224 303 D C 0.349 176.553 176.300 -0.161 0.000 1.123 303 D CA -0.082 53.830 54.000 -0.146 0.000 0.833 303 D CB -0.096 40.656 40.800 -0.081 0.000 0.946 303 D HN -0.209 nan 8.370 nan 0.000 0.505 304 T N -0.460 113.953 114.554 -0.235 0.000 2.900 304 T HA 0.113 4.482 4.350 0.032 0.000 0.307 304 T C 1.034 175.686 174.700 -0.080 0.000 1.065 304 T CA -0.185 61.838 62.100 -0.128 0.000 1.105 304 T CB 0.918 69.753 68.868 -0.054 0.000 0.979 304 T HN -0.017 nan 8.240 nan 0.000 0.544 305 S N 2.318 118.009 115.700 -0.015 0.000 2.575 305 S HA 0.057 4.547 4.470 0.032 0.000 0.215 305 S C 0.617 175.257 174.600 0.068 0.000 0.966 305 S CA -0.310 57.898 58.200 0.013 0.000 0.911 305 S CB -0.314 62.873 63.200 -0.022 0.000 0.780 305 S HN 0.767 nan 8.310 nan 0.000 0.514 306 H N 3.597 122.685 119.070 0.030 0.000 3.167 306 H HA -0.023 4.550 4.556 0.029 0.000 0.306 306 H C 1.411 176.795 175.328 0.093 0.000 0.965 306 H CA 0.758 56.846 56.048 0.067 0.000 1.408 306 H CB 0.607 30.433 29.762 0.106 0.000 1.406 306 H HN 0.353 nan 8.280 nan 0.000 0.576 307 K N 3.230 123.737 120.400 0.178 0.000 2.211 307 K HA -0.098 4.242 4.320 0.032 0.000 0.203 307 K C 0.069 176.782 176.600 0.189 0.000 1.050 307 K CA 1.482 57.862 56.287 0.156 0.000 0.945 307 K CB 0.401 32.935 32.500 0.056 0.000 0.732 307 K HN 0.404 nan 8.250 nan 0.000 0.451 308 D N 0.397 120.944 120.400 0.244 0.000 2.342 308 D HA -0.028 4.631 4.640 0.032 0.000 0.221 308 D C -0.415 175.853 176.300 -0.053 0.000 1.101 308 D CA -0.295 53.734 54.000 0.050 0.000 0.837 308 D CB -0.285 40.508 40.800 -0.012 0.000 0.938 308 D HN 0.170 nan 8.370 nan 0.000 0.508 309 Y N 3.463 123.712 120.300 -0.085 0.000 2.865 309 Y HA -0.029 4.539 4.550 0.029 0.000 0.338 309 Y C -1.368 174.296 175.900 -0.394 0.000 1.269 309 Y CA -1.040 56.903 58.100 -0.261 0.000 1.585 309 Y CB 0.914 39.214 38.460 -0.267 0.000 1.224 309 Y HN -0.060 nan 8.280 nan 0.000 0.554 310 P HA 0.006 nan 4.420 nan 0.000 0.251 310 P C -0.197 176.655 177.300 -0.747 0.000 1.223 310 P CA 0.793 63.364 63.100 -0.882 0.000 0.796 310 P CB 0.208 31.326 31.700 -0.970 0.000 1.068 311 F N -1.072 118.388 119.950 -0.817 0.000 2.850 311 F HA 0.294 4.843 4.527 0.037 0.000 0.306 311 F C 1.189 177.003 175.800 0.022 0.000 1.162 311 F CA -1.611 56.188 58.000 -0.336 0.000 1.327 311 F CB -1.475 37.350 39.000 -0.291 0.000 0.953 311 F HN -0.059 nan 8.300 nan 0.000 0.507 312 H N 0.000 119.276 119.070 0.343 0.000 2.539 312 H HA 0.000 4.574 4.556 0.030 0.000 0.296 312 H CA 0.000 56.229 56.048 0.301 0.000 1.023 312 H CB 0.000 29.897 29.762 0.225 0.000 1.292 312 H HN 0.000 nan 8.280 nan 0.000 0.496