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 2pdy_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 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 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 S N 0.938 116.580 115.700 -0.096 0.000 2.527 2 S HA 0.173 4.660 4.470 0.029 0.000 0.222 2 S C 0.727 175.317 174.600 -0.018 0.000 0.985 2 S CA 0.465 58.594 58.200 -0.118 0.000 0.921 2 S CB -0.081 62.937 63.200 -0.304 0.000 0.772 2 S HN 0.714 nan 8.310 nan 0.000 0.529 3 R N -0.141 120.341 120.500 -0.030 0.000 2.795 3 R HA 0.664 5.021 4.340 0.029 0.000 0.275 3 R C -1.371 174.900 176.300 -0.049 0.000 0.981 3 R CA -0.729 55.345 56.100 -0.043 0.000 0.917 3 R CB 1.862 32.133 30.300 -0.047 0.000 1.202 3 R HN 0.247 nan 8.270 nan 0.000 0.469 4 I N 1.781 122.304 120.570 -0.078 0.000 2.562 4 I HA 0.332 4.519 4.170 0.029 0.000 0.301 4 I C -0.664 175.408 176.117 -0.075 0.000 1.003 4 I CA -1.122 60.135 61.300 -0.071 0.000 1.127 4 I CB 1.697 39.651 38.000 -0.075 0.000 1.304 4 I HN 0.415 nan 8.210 nan 0.000 0.446 5 L N 6.985 128.178 121.223 -0.050 0.000 2.281 5 L HA 0.265 4.623 4.340 0.029 0.000 0.285 5 L C -0.680 176.170 176.870 -0.032 0.000 1.074 5 L CA -0.568 54.252 54.840 -0.034 0.000 0.817 5 L CB 1.129 43.175 42.059 -0.023 0.000 1.168 5 L HN 0.503 nan 8.230 nan 0.000 0.434 6 L N 4.230 125.442 121.223 -0.018 0.000 2.439 6 L HA 0.160 4.518 4.340 0.029 0.000 0.259 6 L C 1.527 178.402 176.870 0.009 0.000 1.129 6 L CA 0.238 55.077 54.840 -0.002 0.000 0.803 6 L CB 0.856 42.933 42.059 0.031 0.000 1.161 6 L HN 0.624 nan 8.230 nan 0.000 0.462 7 N N -0.074 118.635 118.700 0.016 0.000 2.521 7 N HA -0.101 4.656 4.740 0.029 0.000 0.188 7 N C 0.264 175.796 175.510 0.038 0.000 1.146 7 N CA 0.328 53.392 53.050 0.023 0.000 0.893 7 N CB -0.143 38.357 38.487 0.022 0.000 0.975 7 N HN 0.664 nan 8.380 nan 0.000 0.451 8 N N 0.226 118.947 118.700 0.035 0.000 2.230 8 N HA 0.076 4.833 4.740 0.029 0.000 0.202 8 N C 1.130 176.647 175.510 0.012 0.000 1.119 8 N CA 0.549 53.612 53.050 0.022 0.000 0.851 8 N CB 0.091 38.577 38.487 -0.001 0.000 0.990 8 N HN 0.315 nan 8.380 nan 0.000 0.497 9 G N -0.801 108.009 108.800 0.017 0.000 2.184 9 G HA2 -0.211 3.766 3.960 0.029 0.000 0.264 9 G HA3 -0.211 3.766 3.960 0.029 0.000 0.264 9 G C 0.245 175.156 174.900 0.018 0.000 0.975 9 G CA 0.410 45.517 45.100 0.012 0.000 0.642 9 G HN 0.853 nan 8.290 nan 0.000 0.536 10 A N -0.487 122.356 122.820 0.038 0.000 2.269 10 A HA 0.803 5.141 4.320 0.029 0.000 0.319 10 A C 0.310 177.935 177.584 0.069 0.000 1.110 10 A CA -0.315 51.764 52.037 0.069 0.000 0.847 10 A CB 0.836 19.910 19.000 0.123 0.000 1.161 10 A HN 0.306 nan 8.150 nan 0.000 0.497 11 K N 0.421 120.865 120.400 0.074 0.000 2.159 11 K HA 0.494 4.831 4.320 0.029 0.000 0.266 11 K C -0.927 175.632 176.600 -0.068 0.000 0.975 11 K CA -0.127 56.163 56.287 0.004 0.000 0.865 11 K CB 1.825 34.327 32.500 0.003 0.000 1.087 11 K HN 0.745 nan 8.250 nan 0.000 0.446 12 M N 4.414 123.845 119.600 -0.283 0.000 2.243 12 M HA 0.348 4.845 4.480 0.029 0.000 0.324 12 M C -2.538 173.512 176.300 -0.417 0.000 1.031 12 M CA -2.090 52.756 55.300 -0.757 0.000 0.949 12 M CB 1.693 33.714 32.600 -0.964 0.000 1.615 12 M HN 0.188 nan 8.290 nan 0.000 0.430 13 P HA 0.043 nan 4.420 nan 0.000 0.267 13 P C 0.489 177.819 177.300 0.049 0.000 1.209 13 P CA 0.123 63.208 63.100 -0.026 0.000 0.763 13 P CB 0.075 31.858 31.700 0.138 0.000 0.816 14 I N 1.081 121.699 120.570 0.081 0.000 3.001 14 I HA 0.052 4.239 4.170 0.029 0.000 0.268 14 I C 0.281 176.492 176.117 0.158 0.000 1.267 14 I CA 0.912 62.265 61.300 0.089 0.000 1.472 14 I CB -0.156 37.877 38.000 0.055 0.000 1.089 14 I HN 0.084 nan 8.210 nan 0.000 0.468 15 L N 1.960 123.325 121.223 0.237 0.000 2.333 15 L HA 0.879 5.236 4.340 0.029 0.000 0.280 15 L C -0.114 176.921 176.870 0.275 0.000 1.004 15 L CA -0.271 54.696 54.840 0.211 0.000 0.820 15 L CB 1.347 43.499 42.059 0.154 0.000 1.247 15 L HN 0.125 nan 8.230 nan 0.000 0.416 16 G N 3.660 112.521 108.800 0.100 0.000 2.658 16 G HA2 0.543 4.521 3.960 0.029 0.000 0.292 16 G HA3 0.543 4.521 3.960 0.029 0.000 0.292 16 G C -1.971 173.002 174.900 0.122 0.000 1.320 16 G CA -0.799 44.211 45.100 -0.149 0.000 0.933 16 G HN 0.603 nan 8.290 nan 0.000 0.476 17 L N 1.575 122.833 121.223 0.058 0.000 2.260 17 L HA 0.674 5.031 4.340 0.029 0.000 0.289 17 L C 0.865 177.726 176.870 -0.014 0.000 1.057 17 L CA -0.211 54.602 54.840 -0.045 0.000 0.811 17 L CB 0.678 42.564 42.059 -0.288 0.000 1.184 17 L HN 0.628 nan 8.230 nan 0.000 0.429 18 G N 2.071 110.893 108.800 0.036 0.000 2.539 18 G HA2 0.424 4.401 3.960 0.029 0.000 0.258 18 G HA3 0.424 4.401 3.960 0.029 0.000 0.258 18 G C 0.383 175.324 174.900 0.067 0.000 1.202 18 G CA 0.300 45.453 45.100 0.088 0.000 0.851 18 G HN 0.784 nan 8.290 nan 0.000 0.556 19 T N -3.138 111.491 114.554 0.126 0.000 3.192 19 T HA 0.064 4.432 4.350 0.029 0.000 0.295 19 T C -0.009 174.691 174.700 0.000 0.000 0.947 19 T CA -0.517 61.642 62.100 0.097 0.000 0.916 19 T CB -0.155 68.824 68.868 0.185 0.000 1.169 19 T HN 0.463 nan 8.240 nan 0.000 0.540 20 W N 3.808 124.813 121.300 -0.491 0.000 2.251 20 W HA 0.460 5.140 4.660 0.033 0.000 0.327 20 W C 0.571 176.860 176.519 -0.383 0.000 1.361 20 W CA -0.436 56.363 57.345 -0.911 0.000 1.234 20 W CB 0.150 28.983 29.460 -1.045 0.000 1.212 20 W HN 0.424 nan 8.180 nan 0.000 0.557 21 K N 2.049 122.161 120.400 -0.479 0.000 3.553 21 K HA -0.191 4.147 4.320 0.029 0.000 0.303 21 K C 0.293 176.749 176.600 -0.241 0.000 1.327 21 K CA 1.088 57.085 56.287 -0.484 0.000 0.983 21 K CB -1.846 30.179 32.500 -0.792 0.000 1.275 21 K HN 0.381 nan 8.250 nan 0.000 0.453 22 S N 2.557 118.169 115.700 -0.145 0.000 2.465 22 S HA 0.184 4.672 4.470 0.029 0.000 0.280 22 S C -2.164 172.409 174.600 -0.045 0.000 1.232 22 S CA -0.789 57.361 58.200 -0.083 0.000 1.066 22 S CB 0.508 63.683 63.200 -0.042 0.000 0.929 22 S HN 0.011 nan 8.310 nan 0.000 0.494 23 P HA 0.092 nan 4.420 nan 0.000 0.269 23 P C -1.707 175.590 177.300 -0.005 0.000 1.209 23 P CA -1.302 61.782 63.100 -0.026 0.000 0.776 23 P CB 0.105 31.785 31.700 -0.034 0.000 0.876 24 P HA -0.118 nan 4.420 nan 0.000 0.222 24 P C 1.153 178.459 177.300 0.010 0.000 1.147 24 P CA 1.603 64.715 63.100 0.020 0.000 0.790 24 P CB -0.245 31.473 31.700 0.029 0.000 0.780 25 G N -0.755 108.046 108.800 0.002 0.000 3.042 25 G HA2 -0.042 3.935 3.960 0.029 0.000 0.212 25 G HA3 -0.042 3.935 3.960 0.029 0.000 0.212 25 G C 1.276 176.171 174.900 -0.008 0.000 1.166 25 G CA 0.089 45.188 45.100 -0.002 0.000 0.767 25 G HN 0.300 nan 8.290 nan 0.000 0.546 26 Q N -0.985 118.807 119.800 -0.012 0.000 2.280 26 Q HA 0.242 4.600 4.340 0.029 0.000 0.244 26 Q C 2.105 178.092 176.000 -0.021 0.000 0.847 26 Q CA -0.121 55.670 55.803 -0.019 0.000 0.945 26 Q CB 0.862 29.583 28.738 -0.028 0.000 1.115 26 Q HN 0.235 nan 8.270 nan 0.000 0.513 27 V N 0.328 120.233 119.914 -0.014 0.000 2.719 27 V HA -0.156 3.981 4.120 0.029 0.000 0.252 27 V C 1.731 177.817 176.094 -0.013 0.000 1.065 27 V CA 1.949 64.240 62.300 -0.013 0.000 1.086 27 V CB -0.023 31.803 31.823 0.006 0.000 0.700 27 V HN 0.382 nan 8.190 nan 0.000 0.467 28 T N 0.223 114.772 114.554 -0.007 0.000 2.708 28 T HA -0.215 4.153 4.350 0.029 0.000 0.266 28 T C 1.779 176.468 174.700 -0.019 0.000 1.037 28 T CA 2.023 64.118 62.100 -0.009 0.000 1.146 28 T CB -0.193 68.673 68.868 -0.004 0.000 0.865 28 T HN 0.583 nan 8.240 nan 0.000 0.435 29 E N 1.357 121.545 120.200 -0.020 0.000 2.106 29 E HA 0.026 4.393 4.350 0.029 0.000 0.192 29 E C 2.168 178.745 176.600 -0.038 0.000 0.984 29 E CA 1.180 57.565 56.400 -0.025 0.000 0.806 29 E CB -0.531 29.157 29.700 -0.020 0.000 0.750 29 E HN 0.425 nan 8.360 nan 0.000 0.458 30 A N 0.048 122.841 122.820 -0.046 0.000 1.877 30 A HA -0.146 4.192 4.320 0.029 0.000 0.216 30 A C 2.470 179.994 177.584 -0.101 0.000 1.186 30 A CA 1.739 53.733 52.037 -0.072 0.000 0.620 30 A CB -0.778 18.178 19.000 -0.073 0.000 0.822 30 A HN 0.203 nan 8.150 nan 0.000 0.443 31 V N 0.102 119.968 119.914 -0.080 0.000 2.358 31 V HA -0.248 3.889 4.120 0.029 0.000 0.246 31 V C 2.401 178.453 176.094 -0.070 0.000 1.047 31 V CA 2.223 64.471 62.300 -0.087 0.000 1.035 31 V CB -0.706 31.090 31.823 -0.045 0.000 0.658 31 V HN 0.539 nan 8.190 nan 0.000 0.452 32 K N -0.106 120.266 120.400 -0.046 0.000 2.044 32 K HA -0.177 4.160 4.320 0.029 0.000 0.210 32 K C 2.094 178.670 176.600 -0.040 0.000 1.049 32 K CA 1.647 57.913 56.287 -0.035 0.000 0.927 32 K CB -0.532 31.954 32.500 -0.024 0.000 0.713 32 K HN 0.322 nan 8.250 nan 0.000 0.443 33 V N 1.397 121.283 119.914 -0.047 0.000 2.295 33 V HA -0.289 3.849 4.120 0.029 0.000 0.246 33 V C 2.395 178.456 176.094 -0.054 0.000 1.049 33 V CA 2.062 64.338 62.300 -0.041 0.000 1.024 33 V CB -0.758 31.043 31.823 -0.037 0.000 0.648 33 V HN 0.402 nan 8.190 nan 0.000 0.447 34 A N -0.044 122.699 122.820 -0.128 0.000 1.865 34 A HA -0.229 4.108 4.320 0.029 0.000 0.217 34 A C 2.177 179.740 177.584 -0.035 0.000 1.191 34 A CA 2.273 54.184 52.037 -0.210 0.000 0.623 34 A CB -0.614 18.037 19.000 -0.581 0.000 0.826 34 A HN 0.516 nan 8.150 nan 0.000 0.444 35 I N -0.300 120.245 120.570 -0.042 0.000 2.315 35 I HA -0.217 3.970 4.170 0.029 0.000 0.248 35 I C 1.790 177.890 176.117 -0.029 0.000 1.117 35 I CA 1.345 62.638 61.300 -0.011 0.000 1.404 35 I CB -0.484 37.513 38.000 -0.004 0.000 1.071 35 I HN 0.241 nan 8.210 nan 0.000 0.419 36 D N 0.469 120.853 120.400 -0.028 0.000 2.149 36 D HA -0.142 4.515 4.640 0.029 0.000 0.198 36 D C 2.151 178.429 176.300 -0.037 0.000 0.990 36 D CA 1.173 55.159 54.000 -0.023 0.000 0.839 36 D CB -0.116 40.676 40.800 -0.014 0.000 0.948 36 D HN 0.151 nan 8.370 nan 0.000 0.460 37 V N -0.989 118.892 119.914 -0.055 0.000 3.406 37 V HA 0.208 4.345 4.120 0.029 0.000 0.263 37 V C 1.678 177.582 176.094 -0.317 0.000 1.172 37 V CA 1.109 63.355 62.300 -0.090 0.000 1.140 37 V CB 0.552 32.371 31.823 -0.006 0.000 0.784 37 V HN 0.436 nan 8.190 nan 0.000 0.467 38 G N -1.743 106.827 108.800 -0.384 0.000 2.227 38 G HA2 -0.187 3.791 3.960 0.029 0.000 0.168 38 G HA3 -0.187 3.791 3.960 0.029 0.000 0.168 38 G C -0.118 174.407 174.900 -0.624 0.000 1.006 38 G CA -0.536 44.260 45.100 -0.507 0.000 0.684 38 G HN 0.338 nan 8.290 nan 0.000 0.489 39 Y N 0.930 120.827 120.300 -0.672 0.000 2.497 39 Y HA 0.559 5.127 4.550 0.029 0.000 0.334 39 Y C 1.698 177.583 175.900 -0.026 0.000 1.199 39 Y CA -0.024 57.936 58.100 -0.233 0.000 1.425 39 Y CB 0.676 39.075 38.460 -0.101 0.000 1.291 39 Y HN -0.011 nan 8.280 nan 0.000 0.562 40 R N 0.889 121.555 120.500 0.276 0.000 2.531 40 R HA 0.075 4.432 4.340 0.029 0.000 0.316 40 R C -0.695 175.810 176.300 0.341 0.000 0.955 40 R CA -0.058 56.186 56.100 0.240 0.000 1.120 40 R CB 0.105 30.520 30.300 0.192 0.000 1.361 40 R HN 0.787 nan 8.270 nan 0.000 0.534 41 H N 0.539 119.771 119.070 0.271 0.000 2.689 41 H HA 0.408 4.981 4.556 0.029 0.000 0.346 41 H C -1.041 174.441 175.328 0.256 0.000 1.037 41 H CA -0.646 55.576 56.048 0.290 0.000 1.234 41 H CB 1.302 31.218 29.762 0.256 0.000 1.572 41 H HN -0.189 nan 8.280 nan 0.000 0.524 42 I N 4.312 125.106 120.570 0.374 0.000 2.436 42 I HA 0.124 4.311 4.170 0.029 0.000 0.289 42 I C -0.344 175.922 176.117 0.249 0.000 1.010 42 I CA -0.549 60.860 61.300 0.182 0.000 1.098 42 I CB 1.440 39.514 38.000 0.122 0.000 1.266 42 I HN 0.726 nan 8.210 nan 0.000 0.434 43 D N 5.126 125.613 120.400 0.146 0.000 2.233 43 D HA 0.559 5.217 4.640 0.029 0.000 0.240 43 D C -0.897 175.535 176.300 0.221 0.000 1.074 43 D CA 0.094 54.221 54.000 0.213 0.000 0.838 43 D CB 1.105 42.017 40.800 0.187 0.000 1.124 43 D HN 0.525 nan 8.370 nan 0.000 0.475 44 C N 2.740 122.139 119.300 0.165 0.000 2.973 44 C HA 1.047 5.525 4.460 0.029 0.000 0.329 44 C C -0.502 174.379 174.990 -0.181 0.000 1.327 44 C CA -0.565 58.519 59.018 0.110 0.000 1.632 44 C CB 1.034 28.822 27.740 0.079 0.000 2.098 44 C HN 0.816 nan 8.230 nan 0.000 0.469 45 A N -0.748 121.802 122.820 -0.450 0.000 2.594 45 A HA 0.581 4.918 4.320 0.029 0.000 0.296 45 A C -0.069 177.327 177.584 -0.314 0.000 1.061 45 A CA -0.251 51.438 52.037 -0.579 0.000 0.689 45 A CB 0.203 18.530 19.000 -1.122 0.000 1.280 45 A HN 1.071 nan 8.150 nan 0.000 0.406 46 H N 1.373 120.332 119.070 -0.185 0.000 2.387 46 H HA -0.121 4.452 4.556 0.029 0.000 0.299 46 H C 1.620 176.819 175.328 -0.214 0.000 1.099 46 H CA 3.120 59.098 56.048 -0.117 0.000 1.315 46 H CB 0.318 30.034 29.762 -0.076 0.000 1.380 46 H HN 0.456 nan 8.280 nan 0.000 0.513 47 V N 0.109 119.721 119.914 -0.505 0.000 2.759 47 V HA -0.200 3.937 4.120 0.029 0.000 0.256 47 V C 1.302 177.286 176.094 -0.183 0.000 1.080 47 V CA 1.285 63.066 62.300 -0.865 0.000 1.101 47 V CB -0.745 30.256 31.823 -1.370 0.000 0.698 47 V HN 0.508 nan 8.190 nan 0.000 0.477 48 Y N 0.264 120.500 120.300 -0.106 0.000 2.509 48 Y HA 0.054 4.622 4.550 0.030 0.000 0.293 48 Y C 1.840 177.781 175.900 0.068 0.000 1.133 48 Y CA -0.034 58.113 58.100 0.078 0.000 1.283 48 Y CB -0.970 37.582 38.460 0.154 0.000 1.001 48 Y HN 0.464 nan 8.280 nan 0.000 0.555 49 Q N 0.023 119.899 119.800 0.127 0.000 2.494 49 Q HA -0.292 4.066 4.340 0.029 0.000 0.266 49 Q C 0.175 176.240 176.000 0.107 0.000 1.053 49 Q CA 1.040 56.898 55.803 0.092 0.000 1.029 49 Q CB -2.248 26.573 28.738 0.139 0.000 1.423 49 Q HN 0.888 nan 8.270 nan 0.000 0.516 50 N N -2.353 116.426 118.700 0.131 0.000 2.167 50 N HA 0.119 4.877 4.740 0.029 0.000 0.234 50 N C 0.552 176.123 175.510 0.102 0.000 1.312 50 N CA -0.370 52.748 53.050 0.113 0.000 0.861 50 N CB 0.468 39.027 38.487 0.121 0.000 1.217 50 N HN 0.111 nan 8.380 nan 0.000 0.504 51 E N 1.303 121.564 120.200 0.101 0.000 2.153 51 E HA -0.203 4.165 4.350 0.029 0.000 0.194 51 E C 1.226 177.863 176.600 0.061 0.000 0.988 51 E CA 1.012 57.462 56.400 0.083 0.000 0.811 51 E CB -0.063 29.689 29.700 0.087 0.000 0.746 51 E HN 0.349 nan 8.360 nan 0.000 0.466 52 N N 1.195 119.932 118.700 0.061 0.000 2.104 52 N HA -0.192 4.566 4.740 0.029 0.000 0.190 52 N C 1.460 176.989 175.510 0.032 0.000 1.024 52 N CA 1.461 54.536 53.050 0.043 0.000 0.853 52 N CB 0.076 38.591 38.487 0.046 0.000 1.008 52 N HN 0.065 nan 8.380 nan 0.000 0.424 53 E N -0.689 119.533 120.200 0.038 0.000 2.107 53 E HA -0.023 4.344 4.350 0.029 0.000 0.191 53 E C 2.062 178.676 176.600 0.023 0.000 0.982 53 E CA 0.581 56.998 56.400 0.028 0.000 0.809 53 E CB -0.170 29.547 29.700 0.030 0.000 0.756 53 E HN 0.109 nan 8.360 nan 0.000 0.459 54 V N 0.665 120.600 119.914 0.034 0.000 2.287 54 V HA -0.240 3.897 4.120 0.029 0.000 0.248 54 V C 2.281 178.383 176.094 0.013 0.000 1.053 54 V CA 2.075 64.392 62.300 0.028 0.000 1.027 54 V CB -1.159 30.693 31.823 0.049 0.000 0.646 54 V HN 0.454 nan 8.190 nan 0.000 0.447 55 G N -0.233 108.575 108.800 0.012 0.000 2.440 55 G HA2 -0.227 3.750 3.960 0.029 0.000 0.218 55 G HA3 -0.227 3.750 3.960 0.029 0.000 0.218 55 G C 1.674 176.570 174.900 -0.006 0.000 1.154 55 G CA 1.253 46.351 45.100 -0.003 0.000 0.767 55 G HN 0.388 nan 8.290 nan 0.000 0.552 56 V N 1.545 121.459 119.914 0.001 0.000 2.332 56 V HA -0.196 3.941 4.120 0.029 0.000 0.248 56 V C 3.326 179.416 176.094 -0.006 0.000 1.055 56 V CA 2.159 64.457 62.300 -0.002 0.000 1.038 56 V CB -0.927 30.897 31.823 0.002 0.000 0.651 56 V HN 0.502 nan 8.190 nan 0.000 0.450 57 A N -0.192 122.625 122.820 -0.006 0.000 1.877 57 A HA -0.170 4.168 4.320 0.029 0.000 0.216 57 A C 2.182 179.759 177.584 -0.012 0.000 1.186 57 A CA 1.937 53.968 52.037 -0.010 0.000 0.620 57 A CB -0.547 18.445 19.000 -0.014 0.000 0.822 57 A HN 0.503 nan 8.150 nan 0.000 0.443 58 I N -0.692 119.871 120.570 -0.012 0.000 2.208 58 I HA -0.304 3.884 4.170 0.029 0.000 0.245 58 I C 2.783 178.888 176.117 -0.020 0.000 1.097 58 I CA 1.899 63.190 61.300 -0.016 0.000 1.363 58 I CB -0.264 37.722 38.000 -0.024 0.000 1.051 58 I HN 0.440 nan 8.210 nan 0.000 0.413 59 Q N 0.938 120.725 119.800 -0.021 0.000 2.079 59 Q HA -0.233 4.125 4.340 0.029 0.000 0.200 59 Q C 2.063 178.054 176.000 -0.014 0.000 0.974 59 Q CA 1.611 57.402 55.803 -0.021 0.000 0.840 59 Q CB -0.142 28.584 28.738 -0.020 0.000 0.898 59 Q HN 0.247 nan 8.270 nan 0.000 0.430 60 E N 0.004 120.197 120.200 -0.011 0.000 2.106 60 E HA -0.125 4.243 4.350 0.029 0.000 0.192 60 E C 1.575 178.170 176.600 -0.008 0.000 0.984 60 E CA 0.929 57.324 56.400 -0.009 0.000 0.806 60 E CB 0.110 29.805 29.700 -0.008 0.000 0.750 60 E HN 0.257 nan 8.360 nan 0.000 0.458 61 K N 0.122 120.517 120.400 -0.009 0.000 2.167 61 K HA 0.032 4.369 4.320 0.029 0.000 0.203 61 K C 2.348 178.945 176.600 -0.005 0.000 1.052 61 K CA 0.227 56.511 56.287 -0.006 0.000 0.956 61 K CB -0.221 32.276 32.500 -0.006 0.000 0.735 61 K HN 0.199 nan 8.250 nan 0.000 0.451 62 L N 0.509 121.728 121.223 -0.008 0.000 2.017 62 L HA -0.111 4.247 4.340 0.029 0.000 0.208 62 L C 2.814 179.680 176.870 -0.005 0.000 1.073 62 L CA 1.226 56.062 54.840 -0.007 0.000 0.745 62 L CB -0.423 41.627 42.059 -0.015 0.000 0.894 62 L HN 0.152 nan 8.230 nan 0.000 0.432 63 R N 0.617 121.112 120.500 -0.007 0.000 2.091 63 R HA -0.197 4.161 4.340 0.029 0.000 0.238 63 R C 1.942 178.240 176.300 -0.003 0.000 1.136 63 R CA 1.697 57.794 56.100 -0.005 0.000 0.959 63 R CB -0.121 30.176 30.300 -0.006 0.000 0.856 63 R HN 0.435 nan 8.270 nan 0.000 0.437 64 E N 0.379 120.577 120.200 -0.003 0.000 2.478 64 E HA -0.115 4.252 4.350 0.029 0.000 0.198 64 E C -0.164 176.436 176.600 0.000 0.000 1.046 64 E CA 0.215 56.614 56.400 -0.001 0.000 0.870 64 E CB 0.179 29.878 29.700 -0.002 0.000 0.818 64 E HN 0.330 nan 8.360 nan 0.000 0.527 65 Q N -0.877 118.924 119.800 0.001 0.000 2.468 65 Q HA -0.213 4.145 4.340 0.029 0.000 0.289 65 Q C 0.890 176.892 176.000 0.004 0.000 1.299 65 Q CA 0.194 55.999 55.803 0.003 0.000 0.838 65 Q CB -1.968 26.772 28.738 0.003 0.000 1.195 65 Q HN 0.211 nan 8.270 nan 0.000 0.456 66 V N -0.954 118.961 119.914 0.003 0.000 2.488 66 V HA -0.078 4.060 4.120 0.029 0.000 0.246 66 V C 1.057 177.155 176.094 0.007 0.000 1.046 66 V CA 1.741 64.043 62.300 0.003 0.000 1.053 66 V CB 0.492 32.316 31.823 0.000 0.000 0.679 66 V HN 0.433 nan 8.190 nan 0.000 0.458 67 V N -3.283 116.636 119.914 0.008 0.000 3.147 67 V HA 0.571 4.709 4.120 0.029 0.000 0.306 67 V C -0.978 175.125 176.094 0.015 0.000 1.209 67 V CA -1.465 60.844 62.300 0.015 0.000 1.023 67 V CB 2.095 33.930 31.823 0.021 0.000 1.059 67 V HN 0.101 nan 8.190 nan 0.000 0.435 68 K N 0.614 121.027 120.400 0.021 0.000 2.098 68 K HA 0.534 4.871 4.320 0.029 0.000 0.258 68 K C 0.674 177.291 176.600 0.028 0.000 0.973 68 K CA -0.893 55.407 56.287 0.023 0.000 0.898 68 K CB 1.894 34.410 32.500 0.027 0.000 1.057 68 K HN 0.746 nan 8.250 nan 0.000 0.447 69 R N 2.203 122.718 120.500 0.025 0.000 2.105 69 R HA -0.161 4.196 4.340 0.029 0.000 0.239 69 R C 1.521 177.860 176.300 0.066 0.000 1.135 69 R CA 1.936 58.047 56.100 0.018 0.000 0.967 69 R CB -0.155 30.152 30.300 0.012 0.000 0.861 69 R HN 0.740 nan 8.270 nan 0.000 0.442 70 E N 0.384 120.637 120.200 0.089 0.000 2.265 70 E HA -0.214 4.153 4.350 0.029 0.000 0.196 70 E C 0.977 177.635 176.600 0.097 0.000 0.996 70 E CA 1.434 57.898 56.400 0.106 0.000 0.832 70 E CB -0.203 29.540 29.700 0.071 0.000 0.756 70 E HN 0.610 nan 8.360 nan 0.000 0.491 71 E N 0.550 120.798 120.200 0.080 0.000 2.442 71 E HA 0.158 4.526 4.350 0.029 0.000 0.195 71 E C 0.482 177.151 176.600 0.115 0.000 1.030 71 E CA -0.106 56.346 56.400 0.086 0.000 0.869 71 E CB 0.273 30.010 29.700 0.062 0.000 0.857 71 E HN 0.195 nan 8.360 nan 0.000 0.505 72 L N 0.690 121.974 121.223 0.101 0.000 2.357 72 L HA 0.336 4.694 4.340 0.029 0.000 0.273 72 L C -0.513 176.446 176.870 0.149 0.000 1.080 72 L CA -0.672 54.239 54.840 0.118 0.000 0.803 72 L CB 0.771 42.860 42.059 0.049 0.000 1.174 72 L HN -0.040 nan 8.230 nan 0.000 0.443 73 F N 4.027 124.018 119.950 0.068 0.000 2.532 73 F HA 0.472 5.016 4.527 0.029 0.000 0.365 73 F C -0.555 175.286 175.800 0.069 0.000 1.112 73 F CA -0.633 57.389 58.000 0.037 0.000 1.082 73 F CB 0.601 39.586 39.000 -0.024 0.000 1.319 73 F HN 0.095 nan 8.300 nan 0.000 0.457 74 I N 6.393 126.888 120.570 -0.124 0.000 2.377 74 I HA 0.427 4.615 4.170 0.029 0.000 0.293 74 I C -0.451 175.639 176.117 -0.044 0.000 0.987 74 I CA -0.930 60.367 61.300 -0.004 0.000 1.185 74 I CB 1.296 39.252 38.000 -0.074 0.000 1.341 74 I HN 0.097 nan 8.210 nan 0.000 0.455 75 V N 4.950 124.945 119.914 0.135 0.000 2.555 75 V HA 0.622 4.759 4.120 0.029 0.000 0.302 75 V C 0.123 176.288 176.094 0.117 0.000 1.038 75 V CA -0.376 62.011 62.300 0.145 0.000 0.887 75 V CB 1.921 33.914 31.823 0.283 0.000 0.991 75 V HN 0.895 nan 8.190 nan 0.000 0.434 76 S N 3.172 118.952 115.700 0.132 0.000 2.697 76 S HA 0.772 5.260 4.470 0.029 0.000 0.289 76 S C -1.329 173.304 174.600 0.054 0.000 1.149 76 S CA -0.830 57.443 58.200 0.121 0.000 0.850 76 S CB 1.955 65.262 63.200 0.178 0.000 1.151 76 S HN 0.736 nan 8.310 nan 0.000 0.491 77 K N 1.126 121.456 120.400 -0.118 0.000 2.422 77 K HA 0.487 4.824 4.320 0.029 0.000 0.251 77 K C -1.596 174.861 176.600 -0.238 0.000 0.933 77 K CA -0.817 55.265 56.287 -0.342 0.000 0.798 77 K CB 1.982 34.206 32.500 -0.461 0.000 1.238 77 K HN 0.412 nan 8.250 nan 0.000 0.428 78 L N 3.287 124.244 121.223 -0.443 0.000 2.315 78 L HA 0.249 4.606 4.340 0.029 0.000 0.283 78 L C -0.338 176.653 176.870 0.201 0.000 1.089 78 L CA -0.094 54.658 54.840 -0.147 0.000 0.833 78 L CB 0.267 42.151 42.059 -0.292 0.000 1.170 78 L HN 0.648 nan 8.230 nan 0.000 0.442 79 W N 5.795 127.190 121.300 0.157 0.000 2.161 79 W HA 0.091 4.775 4.660 0.039 0.000 0.344 79 W C 0.822 177.395 176.519 0.091 0.000 1.262 79 W CA -0.876 56.537 57.345 0.114 0.000 1.270 79 W CB 1.298 30.783 29.460 0.040 0.000 1.126 79 W HN 0.665 nan 8.180 nan 0.000 0.598 80 C N 1.398 119.742 119.300 -1.594 0.000 2.410 80 C HA -0.212 4.266 4.460 0.029 0.000 0.281 80 C C 2.484 176.879 174.990 -0.992 0.000 1.318 80 C CA 1.904 59.943 59.018 -1.631 0.000 1.776 80 C CB -1.837 24.154 27.740 -2.915 0.000 1.942 80 C HN 0.736 nan 8.230 nan 0.000 0.508 81 T N -3.388 110.810 114.554 -0.592 0.000 3.194 81 T HA 0.028 4.396 4.350 0.029 0.000 0.251 81 T C 0.495 174.944 174.700 -0.420 0.000 1.132 81 T CA 0.626 62.522 62.100 -0.340 0.000 1.028 81 T CB -0.539 68.214 68.868 -0.192 0.000 0.976 81 T HN 0.634 nan 8.240 nan 0.000 0.535 82 Y N -0.356 119.979 120.300 0.058 0.000 2.716 82 Y HA 0.419 4.986 4.550 0.028 0.000 0.260 82 Y C 1.673 177.674 175.900 0.169 0.000 1.141 82 Y CA -1.276 56.898 58.100 0.123 0.000 1.168 82 Y CB -0.375 38.165 38.460 0.133 0.000 1.189 82 Y HN 0.406 nan 8.280 nan 0.000 0.549 83 H N -0.375 118.719 119.070 0.040 0.000 2.524 83 H HA -0.024 4.542 4.556 0.017 0.000 0.282 83 H C 0.313 175.675 175.328 0.057 0.000 1.016 83 H CA 0.166 56.234 56.048 0.034 0.000 1.270 83 H CB 0.481 30.233 29.762 -0.016 0.000 1.394 83 H HN 0.300 nan 8.280 nan 0.000 0.568 84 E N 1.409 121.714 120.200 0.175 0.000 2.414 84 E HA -0.064 4.303 4.350 0.029 0.000 0.263 84 E C 1.261 177.922 176.600 0.102 0.000 1.000 84 E CA -0.134 56.337 56.400 0.118 0.000 0.914 84 E CB 0.856 30.612 29.700 0.093 0.000 0.948 84 E HN 0.372 nan 8.360 nan 0.000 0.444 85 K N 2.091 122.536 120.400 0.075 0.000 2.127 85 K HA -0.201 4.136 4.320 0.029 0.000 0.208 85 K C 1.588 178.221 176.600 0.055 0.000 1.047 85 K CA 1.892 58.212 56.287 0.056 0.000 0.927 85 K CB -0.425 32.100 32.500 0.042 0.000 0.716 85 K HN 0.466 nan 8.250 nan 0.000 0.450 86 G N 0.130 108.966 108.800 0.060 0.000 2.744 86 G HA2 0.010 3.988 3.960 0.029 0.000 0.211 86 G HA3 0.010 3.988 3.960 0.029 0.000 0.211 86 G C 1.225 176.170 174.900 0.075 0.000 1.143 86 G CA 0.418 45.552 45.100 0.056 0.000 0.788 86 G HN 0.273 nan 8.290 nan 0.000 0.534 87 L N -0.135 121.153 121.223 0.108 0.000 2.638 87 L HA 0.163 4.521 4.340 0.029 0.000 0.232 87 L C 2.451 179.408 176.870 0.144 0.000 1.099 87 L CA -0.144 54.791 54.840 0.159 0.000 0.883 87 L CB 0.354 42.563 42.059 0.251 0.000 1.136 87 L HN -0.005 nan 8.230 nan 0.000 0.492 88 V N 0.646 120.626 119.914 0.110 0.000 2.295 88 V HA -0.315 3.822 4.120 0.029 0.000 0.246 88 V C 2.580 178.699 176.094 0.042 0.000 1.049 88 V CA 1.982 64.338 62.300 0.094 0.000 1.024 88 V CB -0.421 31.443 31.823 0.068 0.000 0.648 88 V HN 0.424 nan 8.190 nan 0.000 0.447 89 K N 0.108 120.515 120.400 0.011 0.000 2.063 89 K HA -0.175 4.163 4.320 0.029 0.000 0.208 89 K C 2.179 178.744 176.600 -0.060 0.000 1.048 89 K CA 1.709 57.976 56.287 -0.034 0.000 0.928 89 K CB -0.664 31.819 32.500 -0.029 0.000 0.713 89 K HN 0.509 nan 8.250 nan 0.000 0.442 90 G N 0.383 109.163 108.800 -0.033 0.000 2.440 90 G HA2 -0.285 3.693 3.960 0.029 0.000 0.218 90 G HA3 -0.285 3.693 3.960 0.029 0.000 0.218 90 G C 1.548 176.369 174.900 -0.132 0.000 1.154 90 G CA 1.032 46.101 45.100 -0.051 0.000 0.767 90 G HN 0.453 nan 8.290 nan 0.000 0.552 91 A N -0.200 122.514 122.820 -0.176 0.000 1.902 91 A HA -0.105 4.232 4.320 0.029 0.000 0.217 91 A C 2.595 180.025 177.584 -0.256 0.000 1.181 91 A CA 1.815 53.622 52.037 -0.383 0.000 0.623 91 A CB -1.220 17.493 19.000 -0.479 0.000 0.818 91 A HN 0.496 nan 8.150 nan 0.000 0.443 92 C N -1.403 117.782 119.300 -0.192 0.000 2.432 92 C HA -0.107 4.371 4.460 0.029 0.000 0.277 92 C C 2.768 177.568 174.990 -0.316 0.000 1.249 92 C CA 1.620 60.388 59.018 -0.417 0.000 1.725 92 C CB -1.062 26.372 27.740 -0.511 0.000 2.028 92 C HN 0.627 nan 8.230 nan 0.000 0.477 93 Q N 0.920 120.593 119.800 -0.212 0.000 2.167 93 Q HA -0.142 4.216 4.340 0.029 0.000 0.202 93 Q C 2.168 178.087 176.000 -0.135 0.000 0.970 93 Q CA 1.697 57.406 55.803 -0.156 0.000 0.855 93 Q CB -0.436 28.238 28.738 -0.107 0.000 0.911 93 Q HN 0.726 nan 8.270 nan 0.000 0.438 94 K N -0.338 119.973 120.400 -0.149 0.000 2.026 94 K HA -0.062 4.276 4.320 0.029 0.000 0.208 94 K C 1.983 178.526 176.600 -0.095 0.000 1.048 94 K CA 1.933 58.148 56.287 -0.120 0.000 0.929 94 K CB -0.713 31.683 32.500 -0.174 0.000 0.713 94 K HN 0.046 nan 8.250 nan 0.000 0.439 95 T N 1.350 115.825 114.554 -0.133 0.000 2.684 95 T HA -0.088 4.280 4.350 0.029 0.000 0.267 95 T C 1.673 176.321 174.700 -0.087 0.000 1.036 95 T CA 1.645 63.703 62.100 -0.070 0.000 1.148 95 T CB -0.245 68.583 68.868 -0.065 0.000 0.863 95 T HN 0.151 nan 8.240 nan 0.000 0.436 96 L N 0.680 121.819 121.223 -0.140 0.000 2.042 96 L HA -0.137 4.220 4.340 0.029 0.000 0.210 96 L C 2.849 179.667 176.870 -0.087 0.000 1.076 96 L CA 1.366 56.127 54.840 -0.130 0.000 0.749 96 L CB -0.616 41.354 42.059 -0.149 0.000 0.893 96 L HN 0.287 nan 8.230 nan 0.000 0.432 97 S N -0.396 115.262 115.700 -0.070 0.000 2.368 97 S HA -0.207 4.281 4.470 0.029 0.000 0.225 97 S C 1.645 176.231 174.600 -0.024 0.000 1.030 97 S CA 1.676 59.850 58.200 -0.043 0.000 0.999 97 S CB -0.212 62.968 63.200 -0.034 0.000 0.844 97 S HN 0.393 nan 8.310 nan 0.000 0.459 98 D N 1.167 121.560 120.400 -0.011 0.000 2.117 98 D HA -0.003 4.655 4.640 0.029 0.000 0.198 98 D C 1.733 178.033 176.300 0.000 0.000 0.982 98 D CA 0.930 54.938 54.000 0.013 0.000 0.828 98 D CB -0.323 40.507 40.800 0.050 0.000 0.967 98 D HN 0.407 nan 8.370 nan 0.000 0.464 99 L N -0.184 121.027 121.223 -0.020 0.000 2.554 99 L HA 0.057 4.414 4.340 0.029 0.000 0.226 99 L C 0.305 177.145 176.870 -0.050 0.000 1.137 99 L CA 0.134 54.955 54.840 -0.032 0.000 0.863 99 L CB -0.207 41.822 42.059 -0.049 0.000 0.985 99 L HN -0.048 nan 8.230 nan 0.000 0.451 100 K N 0.767 121.137 120.400 -0.050 0.000 3.150 100 K HA -0.166 4.172 4.320 0.029 0.000 0.267 100 K C -0.714 175.837 176.600 -0.081 0.000 1.028 100 K CA 0.389 56.645 56.287 -0.053 0.000 0.753 100 K CB -1.488 30.990 32.500 -0.037 0.000 1.288 100 K HN 0.250 nan 8.250 nan 0.000 0.473 101 L N -0.069 121.089 121.223 -0.109 0.000 2.319 101 L HA 0.342 4.699 4.340 0.029 0.000 0.267 101 L C 1.109 177.898 176.870 -0.137 0.000 1.011 101 L CA -0.748 53.992 54.840 -0.167 0.000 0.818 101 L CB 1.417 43.330 42.059 -0.245 0.000 1.316 101 L HN 0.185 nan 8.230 nan 0.000 0.432 102 D N -0.860 119.461 120.400 -0.132 0.000 2.369 102 D HA 0.058 4.716 4.640 0.029 0.000 0.211 102 D C -0.434 175.893 176.300 0.046 0.000 1.077 102 D CA 0.264 54.246 54.000 -0.031 0.000 0.842 102 D CB 0.176 40.992 40.800 0.026 0.000 0.947 102 D HN 0.387 nan 8.370 nan 0.000 0.509 103 Y N -2.235 117.995 120.300 -0.118 0.000 2.624 103 Y HA 0.576 5.142 4.550 0.028 0.000 0.334 103 Y C -1.909 173.891 175.900 -0.166 0.000 1.155 103 Y CA -1.751 56.260 58.100 -0.149 0.000 1.046 103 Y CB 0.584 38.959 38.460 -0.141 0.000 1.316 103 Y HN -0.248 nan 8.280 nan 0.000 0.457 104 L N 3.045 124.215 121.223 -0.088 0.000 2.325 104 L HA 0.364 4.721 4.340 0.029 0.000 0.279 104 L C 0.798 177.630 176.870 -0.063 0.000 1.054 104 L CA -0.086 54.663 54.840 -0.151 0.000 0.804 104 L CB 1.150 43.117 42.059 -0.154 0.000 1.200 104 L HN 0.918 nan 8.230 nan 0.000 0.436 105 D N 1.847 122.085 120.400 -0.270 0.000 2.224 105 D HA -0.011 4.646 4.640 0.029 0.000 0.205 105 D C -0.012 176.039 176.300 -0.415 0.000 0.965 105 D CA 1.078 54.782 54.000 -0.492 0.000 0.852 105 D CB 0.694 40.697 40.800 -1.328 0.000 0.947 105 D HN 0.132 nan 8.370 nan 0.000 0.494 106 L N 0.103 121.183 121.223 -0.239 0.000 2.588 106 L HA 0.283 4.641 4.340 0.029 0.000 0.263 106 L C -2.067 174.866 176.870 0.104 0.000 0.935 106 L CA -0.823 54.013 54.840 -0.008 0.000 0.891 106 L CB 1.994 44.144 42.059 0.152 0.000 1.318 106 L HN -0.247 nan 8.230 nan 0.000 0.409 107 Y N 5.123 125.386 120.300 -0.062 0.000 2.350 107 Y HA 0.759 5.326 4.550 0.028 0.000 0.338 107 Y C -1.370 174.505 175.900 -0.042 0.000 0.961 107 Y CA -1.062 56.999 58.100 -0.065 0.000 1.100 107 Y CB 1.578 39.981 38.460 -0.094 0.000 1.179 107 Y HN 0.558 nan 8.280 nan 0.000 0.454 108 L N 6.550 127.607 121.223 -0.277 0.000 2.334 108 L HA 0.540 4.898 4.340 0.029 0.000 0.276 108 L C -0.486 176.189 176.870 -0.326 0.000 1.014 108 L CA -1.064 53.641 54.840 -0.226 0.000 0.815 108 L CB 2.110 44.070 42.059 -0.165 0.000 1.268 108 L HN 0.514 nan 8.230 nan 0.000 0.428 109 I N 1.665 122.135 120.570 -0.166 0.000 2.436 109 I HA -0.021 4.167 4.170 0.029 0.000 0.289 109 I C 1.233 177.365 176.117 0.024 0.000 1.083 109 I CA 0.087 61.331 61.300 -0.092 0.000 1.372 109 I CB 0.660 38.667 38.000 0.011 0.000 1.408 109 I HN 0.712 nan 8.210 nan 0.000 0.516 110 H N 5.636 124.680 119.070 -0.043 0.000 2.389 110 H HA -0.048 4.525 4.556 0.028 0.000 0.299 110 H C -0.460 174.729 175.328 -0.232 0.000 1.081 110 H CA 1.153 57.168 56.048 -0.055 0.000 1.345 110 H CB 0.433 30.286 29.762 0.151 0.000 1.393 110 H HN 0.539 nan 8.280 nan 0.000 0.520 111 W N -1.427 119.926 121.300 0.088 0.000 3.217 111 W HA 0.248 4.923 4.660 0.024 0.000 0.323 111 W C -1.900 174.572 176.519 -0.078 0.000 1.216 111 W CA -2.056 55.245 57.345 -0.074 0.000 1.194 111 W CB 1.298 30.520 29.460 -0.396 0.000 1.397 111 W HN -0.185 nan 8.180 nan 0.000 0.537 112 P HA -0.055 nan 4.420 nan 0.000 0.230 112 P C 0.555 177.723 177.300 -0.220 0.000 1.158 112 P CA 1.015 63.814 63.100 -0.501 0.000 0.769 112 P CB -0.054 30.965 31.700 -1.135 0.000 0.807 113 T N -1.685 112.665 114.554 -0.341 0.000 2.749 113 T HA 0.547 4.915 4.350 0.029 0.000 0.295 113 T C 0.667 174.851 174.700 -0.860 0.000 0.936 113 T CA -0.719 60.938 62.100 -0.739 0.000 1.060 113 T CB 1.219 69.538 68.868 -0.915 0.000 0.904 113 T HN 0.009 nan 8.240 nan 0.000 0.500 114 G N 2.857 111.330 108.800 -0.546 0.000 2.356 114 G HA2 0.573 4.550 3.960 0.029 0.000 0.298 114 G HA3 0.573 4.550 3.960 0.029 0.000 0.298 114 G C -0.941 173.951 174.900 -0.014 0.000 1.145 114 G CA -0.616 44.111 45.100 -0.621 0.000 0.850 114 G HN 0.576 nan 8.290 nan 0.000 0.487 115 F N 0.005 119.726 119.950 -0.383 0.000 2.575 115 F HA 0.532 5.072 4.527 0.021 0.000 0.330 115 F C 0.651 176.358 175.800 -0.154 0.000 1.056 115 F CA -2.132 55.737 58.000 -0.219 0.000 0.964 115 F CB 1.836 40.670 39.000 -0.276 0.000 1.258 115 F HN 0.350 nan 8.300 nan 0.000 0.484 116 K N 3.772 124.241 120.400 0.115 0.000 2.412 116 K HA 0.168 4.505 4.320 0.029 0.000 0.281 116 K C -2.483 174.131 176.600 0.024 0.000 1.027 116 K CA -1.211 55.100 56.287 0.041 0.000 0.989 116 K CB 0.348 32.858 32.500 0.016 0.000 0.935 116 K HN 0.197 nan 8.250 nan 0.000 0.475 117 P HA 0.192 nan 4.420 nan 0.000 0.272 117 P C -0.215 177.078 177.300 -0.012 0.000 1.223 117 P CA -0.057 63.015 63.100 -0.048 0.000 0.784 117 P CB 1.104 32.786 31.700 -0.029 0.000 0.923 118 G N 1.012 109.802 108.800 -0.017 0.000 2.359 118 G HA2 0.010 3.987 3.960 0.029 0.000 0.293 118 G HA3 0.010 3.987 3.960 0.029 0.000 0.293 118 G C 0.100 175.027 174.900 0.045 0.000 1.300 118 G CA -0.567 44.547 45.100 0.022 0.000 0.888 118 G HN 0.270 nan 8.290 nan 0.000 0.541 119 K N 0.055 120.480 120.400 0.041 0.000 2.155 119 K HA 0.086 4.424 4.320 0.029 0.000 0.203 119 K C 0.756 177.333 176.600 -0.038 0.000 1.052 119 K CA 0.922 57.223 56.287 0.025 0.000 0.948 119 K CB 0.069 32.569 32.500 0.000 0.000 0.728 119 K HN 0.409 nan 8.250 nan 0.000 0.448 120 E N 0.162 120.369 120.200 0.011 0.000 2.313 120 E HA -0.006 4.362 4.350 0.029 0.000 0.276 120 E C 0.357 177.081 176.600 0.207 0.000 1.031 120 E CA -0.005 56.410 56.400 0.025 0.000 0.857 120 E CB 0.579 30.318 29.700 0.065 0.000 1.040 120 E HN 0.033 nan 8.360 nan 0.000 0.408 121 F N 0.532 120.625 119.950 0.238 0.000 2.416 121 F HA 0.086 4.629 4.527 0.026 0.000 0.296 121 F C 0.962 176.989 175.800 0.378 0.000 1.099 121 F CA 0.238 58.428 58.000 0.317 0.000 1.427 121 F CB -0.007 39.044 39.000 0.085 0.000 1.079 121 F HN 0.295 nan 8.300 nan 0.000 0.536 122 F N 1.916 122.150 119.950 0.474 0.000 2.550 122 F HA 0.347 4.895 4.527 0.035 0.000 0.348 122 F C -2.299 173.539 175.800 0.062 0.000 1.219 122 F CA -2.558 55.597 58.000 0.259 0.000 1.203 122 F CB 0.281 39.389 39.000 0.180 0.000 1.436 122 F HN -0.273 nan 8.300 nan 0.000 0.541 123 P HA 0.170 nan 4.420 nan 0.000 0.271 123 P C -0.672 176.616 177.300 -0.020 0.000 1.220 123 P CA 0.232 63.362 63.100 0.051 0.000 0.768 123 P CB 1.372 33.091 31.700 0.033 0.000 0.848 124 L N 2.636 123.856 121.223 -0.004 0.000 2.333 124 L HA 0.425 4.782 4.340 0.029 0.000 0.269 124 L C 0.861 177.712 176.870 -0.032 0.000 1.010 124 L CA -1.101 53.721 54.840 -0.030 0.000 0.818 124 L CB 1.465 43.515 42.059 -0.015 0.000 1.306 124 L HN 0.341 nan 8.230 nan 0.000 0.430 125 D N -0.193 120.180 120.400 -0.045 0.000 2.447 125 D HA 0.087 4.745 4.640 0.029 0.000 0.265 125 D C 0.535 176.817 176.300 -0.030 0.000 1.250 125 D CA -0.481 53.496 54.000 -0.037 0.000 1.046 125 D CB 0.581 41.355 40.800 -0.045 0.000 1.095 125 D HN 0.406 nan 8.370 nan 0.000 0.555 126 E N -0.720 119.465 120.200 -0.026 0.000 2.409 126 E HA -0.036 4.331 4.350 0.029 0.000 0.198 126 E C 0.968 177.554 176.600 -0.023 0.000 1.024 126 E CA 0.698 57.086 56.400 -0.021 0.000 0.861 126 E CB -0.533 29.156 29.700 -0.018 0.000 0.788 126 E HN 0.347 nan 8.360 nan 0.000 0.521 127 S N -1.009 114.673 115.700 -0.029 0.000 2.554 127 S HA 0.403 4.891 4.470 0.029 0.000 0.226 127 S C 1.303 175.882 174.600 -0.036 0.000 0.980 127 S CA 0.188 58.370 58.200 -0.031 0.000 0.939 127 S CB 0.896 64.076 63.200 -0.033 0.000 0.832 127 S HN 0.451 nan 8.310 nan 0.000 0.486 128 G N 2.278 111.055 108.800 -0.038 0.000 2.176 128 G HA2 -0.206 3.772 3.960 0.029 0.000 0.232 128 G HA3 -0.206 3.772 3.960 0.029 0.000 0.232 128 G C -0.234 174.633 174.900 -0.056 0.000 0.986 128 G CA -0.587 44.487 45.100 -0.042 0.000 0.643 128 G HN 0.459 nan 8.290 nan 0.000 0.522 129 N N 0.489 119.150 118.700 -0.065 0.000 2.529 129 N HA 0.408 5.165 4.740 0.029 0.000 0.278 129 N C 0.497 175.941 175.510 -0.110 0.000 1.146 129 N CA -0.165 52.833 53.050 -0.086 0.000 0.980 129 N CB 2.012 40.448 38.487 -0.085 0.000 1.124 129 N HN 0.075 nan 8.380 nan 0.000 0.458 130 V N 1.855 121.674 119.914 -0.158 0.000 2.637 130 V HA 0.016 4.153 4.120 0.029 0.000 0.296 130 V C 0.530 176.479 176.094 -0.243 0.000 1.046 130 V CA -0.433 61.708 62.300 -0.265 0.000 1.066 130 V CB 1.093 32.604 31.823 -0.520 0.000 0.968 130 V HN 0.302 nan 8.190 nan 0.000 0.483 131 V N 8.546 128.334 119.914 -0.211 0.000 2.427 131 V HA 0.231 4.368 4.120 0.029 0.000 0.268 131 V C -1.630 174.393 176.094 -0.118 0.000 1.046 131 V CA -1.221 60.997 62.300 -0.137 0.000 0.970 131 V CB 0.928 32.704 31.823 -0.079 0.000 1.001 131 V HN 0.789 nan 8.190 nan 0.000 0.476 132 P HA 0.208 nan 4.420 nan 0.000 0.276 132 P C -0.408 176.896 177.300 0.007 0.000 1.252 132 P CA -0.290 62.792 63.100 -0.030 0.000 0.802 132 P CB 1.361 32.879 31.700 -0.305 0.000 1.035 133 S N -0.168 115.576 115.700 0.074 0.000 2.578 133 S HA 0.165 4.653 4.470 0.029 0.000 0.283 133 S C 0.737 175.357 174.600 0.033 0.000 1.195 133 S CA -0.372 57.855 58.200 0.044 0.000 1.050 133 S CB 0.307 63.535 63.200 0.048 0.000 1.012 133 S HN 0.373 nan 8.310 nan 0.000 0.511 134 D N 2.021 122.435 120.400 0.022 0.000 2.349 134 D HA 0.065 4.723 4.640 0.029 0.000 0.224 134 D C 0.623 176.951 176.300 0.046 0.000 1.029 134 D CA 0.357 54.369 54.000 0.019 0.000 0.879 134 D CB -0.135 40.671 40.800 0.010 0.000 0.906 134 D HN 0.677 nan 8.370 nan 0.000 0.528 135 T N -0.816 113.781 114.554 0.072 0.000 2.884 135 T HA 0.184 4.551 4.350 0.029 0.000 0.298 135 T C 0.353 175.123 174.700 0.116 0.000 0.998 135 T CA -0.957 61.201 62.100 0.096 0.000 1.124 135 T CB 0.952 69.896 68.868 0.127 0.000 0.931 135 T HN 0.176 nan 8.240 nan 0.000 0.531 136 N N 2.331 121.090 118.700 0.099 0.000 2.485 136 N HA 0.280 5.038 4.740 0.029 0.000 0.280 136 N C 1.058 176.639 175.510 0.119 0.000 1.205 136 N CA -0.985 52.126 53.050 0.101 0.000 0.959 136 N CB 1.446 39.974 38.487 0.067 0.000 1.206 136 N HN 0.649 nan 8.380 nan 0.000 0.545 137 I N -2.127 118.511 120.570 0.113 0.000 2.830 137 I HA -0.047 4.140 4.170 0.029 0.000 0.263 137 I C 1.543 177.767 176.117 0.178 0.000 1.230 137 I CA 0.683 62.072 61.300 0.149 0.000 1.480 137 I CB -0.232 37.864 38.000 0.160 0.000 1.095 137 I HN 0.311 nan 8.210 nan 0.000 0.455 138 L N 1.140 122.445 121.223 0.138 0.000 2.093 138 L HA -0.118 4.240 4.340 0.029 0.000 0.208 138 L C 2.074 179.046 176.870 0.170 0.000 1.085 138 L CA 1.663 56.596 54.840 0.155 0.000 0.755 138 L CB -1.149 40.967 42.059 0.095 0.000 0.904 138 L HN 0.292 nan 8.230 nan 0.000 0.435 139 D N -1.426 119.047 120.400 0.121 0.000 2.183 139 D HA -0.103 4.554 4.640 0.029 0.000 0.203 139 D C 2.039 178.396 176.300 0.094 0.000 0.969 139 D CA 1.339 55.397 54.000 0.097 0.000 0.842 139 D CB -0.014 40.831 40.800 0.075 0.000 0.957 139 D HN 0.281 nan 8.370 nan 0.000 0.484 140 T N 0.343 114.958 114.554 0.102 0.000 2.746 140 T HA -0.167 4.201 4.350 0.029 0.000 0.267 140 T C 1.640 176.391 174.700 0.086 0.000 1.039 140 T CA 0.680 62.810 62.100 0.050 0.000 1.142 140 T CB -0.253 68.580 68.868 -0.058 0.000 0.866 140 T HN 0.380 nan 8.240 nan 0.000 0.444 141 W N 1.848 123.136 121.300 -0.020 0.000 2.355 141 W HA -0.137 4.535 4.660 0.019 0.000 0.309 141 W C 2.570 179.095 176.519 0.011 0.000 1.206 141 W CA 1.105 58.443 57.345 -0.012 0.000 1.284 141 W CB -0.374 29.087 29.460 0.000 0.000 1.145 141 W HN 0.299 nan 8.180 nan 0.000 0.502 142 A N 0.895 123.746 122.820 0.052 0.000 1.940 142 A HA -0.139 4.198 4.320 0.029 0.000 0.219 142 A C 2.088 179.609 177.584 -0.106 0.000 1.176 142 A CA 2.572 54.581 52.037 -0.046 0.000 0.631 142 A CB -1.245 17.773 19.000 0.030 0.000 0.814 142 A HN 0.332 nan 8.150 nan 0.000 0.446 143 A N -0.918 121.858 122.820 -0.074 0.000 1.969 143 A HA -0.060 4.278 4.320 0.029 0.000 0.218 143 A C 2.160 179.665 177.584 -0.131 0.000 1.169 143 A CA 1.702 53.697 52.037 -0.070 0.000 0.635 143 A CB -0.436 18.552 19.000 -0.021 0.000 0.810 143 A HN 0.455 nan 8.150 nan 0.000 0.445 144 M N -0.291 119.162 119.600 -0.245 0.000 2.132 144 M HA -0.138 4.359 4.480 0.029 0.000 0.263 144 M C 1.838 177.910 176.300 -0.381 0.000 1.065 144 M CA 1.459 56.555 55.300 -0.341 0.000 1.122 144 M CB -1.415 30.831 32.600 -0.588 0.000 1.365 144 M HN 0.533 nan 8.290 nan 0.000 0.411 145 E N 0.348 120.275 120.200 -0.454 0.000 2.118 145 E HA -0.200 4.167 4.350 0.029 0.000 0.195 145 E C 1.903 178.478 176.600 -0.041 0.000 0.992 145 E CA 1.060 57.358 56.400 -0.170 0.000 0.804 145 E CB -0.177 29.468 29.700 -0.091 0.000 0.741 145 E HN 0.587 nan 8.360 nan 0.000 0.458 146 E N 0.722 120.878 120.200 -0.073 0.000 2.118 146 E HA -0.193 4.174 4.350 0.029 0.000 0.195 146 E C 2.178 178.743 176.600 -0.058 0.000 0.992 146 E CA 0.770 57.146 56.400 -0.040 0.000 0.804 146 E CB -0.112 29.564 29.700 -0.041 0.000 0.741 146 E HN 0.283 nan 8.360 nan 0.000 0.458 147 L N 0.450 121.618 121.223 -0.092 0.000 2.079 147 L HA -0.201 4.157 4.340 0.029 0.000 0.210 147 L C 2.468 179.261 176.870 -0.130 0.000 1.081 147 L CA 0.760 55.535 54.840 -0.109 0.000 0.752 147 L CB -0.534 41.458 42.059 -0.113 0.000 0.896 147 L HN 0.069 nan 8.230 nan 0.000 0.433 148 V N -0.406 119.411 119.914 -0.163 0.000 2.295 148 V HA -0.276 3.861 4.120 0.029 0.000 0.246 148 V C 1.904 177.907 176.094 -0.152 0.000 1.049 148 V CA 1.878 64.038 62.300 -0.233 0.000 1.024 148 V CB -0.495 31.035 31.823 -0.488 0.000 0.648 148 V HN 0.421 nan 8.190 nan 0.000 0.447 149 D N -0.286 120.081 120.400 -0.056 0.000 2.348 149 D HA -0.084 4.573 4.640 0.029 0.000 0.216 149 D C 1.871 178.150 176.300 -0.034 0.000 0.970 149 D CA 0.723 54.721 54.000 -0.004 0.000 0.889 149 D CB 0.025 40.860 40.800 0.058 0.000 0.912 149 D HN 0.598 nan 8.370 nan 0.000 0.524 150 E N -0.847 119.319 120.200 -0.057 0.000 2.481 150 E HA 0.244 4.611 4.350 0.029 0.000 0.198 150 E C 1.181 177.738 176.600 -0.072 0.000 1.027 150 E CA 0.188 56.554 56.400 -0.057 0.000 0.900 150 E CB 0.812 30.478 29.700 -0.057 0.000 0.993 150 E HN 0.153 nan 8.360 nan 0.000 0.482 151 G N 1.351 110.095 108.800 -0.093 0.000 2.143 151 G HA2 -0.301 3.676 3.960 0.029 0.000 0.249 151 G HA3 -0.301 3.676 3.960 0.029 0.000 0.249 151 G C 0.864 175.709 174.900 -0.091 0.000 0.981 151 G CA 0.319 45.355 45.100 -0.106 0.000 0.665 151 G HN 0.284 nan 8.290 nan 0.000 0.528 152 L N -0.418 120.747 121.223 -0.096 0.000 2.313 152 L HA 0.272 4.629 4.340 0.029 0.000 0.214 152 L C 1.365 178.179 176.870 -0.092 0.000 1.119 152 L CA 1.458 56.240 54.840 -0.096 0.000 0.809 152 L CB -0.143 41.827 42.059 -0.147 0.000 0.933 152 L HN 0.591 nan 8.230 nan 0.000 0.449 153 V N -4.834 115.014 119.914 -0.111 0.000 2.888 153 V HA 0.370 4.508 4.120 0.029 0.000 0.309 153 V C 0.335 176.350 176.094 -0.130 0.000 1.114 153 V CA -0.937 61.303 62.300 -0.099 0.000 0.940 153 V CB 2.292 34.045 31.823 -0.117 0.000 1.021 153 V HN -0.071 nan 8.190 nan 0.000 0.426 154 K N 2.240 122.572 120.400 -0.113 0.000 2.262 154 K HA 0.550 4.887 4.320 0.029 0.000 0.200 154 K C 0.589 177.098 176.600 -0.150 0.000 1.049 154 K CA 1.336 57.525 56.287 -0.164 0.000 0.979 154 K CB 0.833 33.238 32.500 -0.159 0.000 0.773 154 K HN 1.135 nan 8.250 nan 0.000 0.474 155 A N 1.338 124.095 122.820 -0.105 0.000 2.572 155 A HA 0.690 5.027 4.320 0.029 0.000 0.295 155 A C -0.828 176.738 177.584 -0.029 0.000 1.072 155 A CA -0.903 51.098 52.037 -0.060 0.000 0.691 155 A CB 1.282 20.303 19.000 0.035 0.000 1.291 155 A HN 0.177 nan 8.150 nan 0.000 0.404 156 I N -1.054 119.511 120.570 -0.009 0.000 2.785 156 I HA 0.999 5.186 4.170 0.029 0.000 0.302 156 I C 0.128 176.368 176.117 0.206 0.000 1.069 156 I CA -0.848 60.458 61.300 0.009 0.000 1.045 156 I CB 2.275 40.123 38.000 -0.254 0.000 1.236 156 I HN 0.951 nan 8.210 nan 0.000 0.429 157 G N 3.790 112.718 108.800 0.214 0.000 2.706 157 G HA2 0.703 4.681 3.960 0.029 0.000 0.307 157 G HA3 0.703 4.681 3.960 0.029 0.000 0.307 157 G C -1.343 173.588 174.900 0.052 0.000 1.307 157 G CA -0.823 44.388 45.100 0.185 0.000 0.790 157 G HN 0.979 nan 8.290 nan 0.000 0.503 158 I N -2.712 117.748 120.570 -0.183 0.000 3.042 158 I HA 0.895 5.082 4.170 0.029 0.000 0.310 158 I C -0.925 175.041 176.117 -0.253 0.000 1.117 158 I CA -1.070 59.957 61.300 -0.455 0.000 1.003 158 I CB 2.243 39.514 38.000 -1.216 0.000 1.228 158 I HN 0.628 nan 8.210 nan 0.000 0.443 159 S N 2.339 117.956 115.700 -0.138 0.000 2.548 159 S HA 0.439 4.927 4.470 0.029 0.000 0.276 159 S C -0.262 174.367 174.600 0.049 0.000 1.129 159 S CA -0.448 57.733 58.200 -0.033 0.000 0.931 159 S CB 0.880 64.018 63.200 -0.103 0.000 1.068 159 S HN 0.921 nan 8.310 nan 0.000 0.480 160 N N 1.162 119.874 118.700 0.020 0.000 2.776 160 N HA -0.146 4.612 4.740 0.029 0.000 0.250 160 N C -1.213 174.351 175.510 0.090 0.000 1.112 160 N CA 0.863 53.890 53.050 -0.038 0.000 0.733 160 N CB -1.459 36.614 38.487 -0.690 0.000 1.097 160 N HN 0.454 nan 8.380 nan 0.000 0.558 161 F N 1.747 121.642 119.950 -0.092 0.000 2.404 161 F HA 0.289 4.832 4.527 0.026 0.000 0.345 161 F C 1.412 177.190 175.800 -0.036 0.000 1.110 161 F CA -1.215 56.733 58.000 -0.087 0.000 1.130 161 F CB 0.697 39.641 39.000 -0.095 0.000 1.129 161 F HN 0.070 nan 8.300 nan 0.000 0.500 162 N N 1.803 120.524 118.700 0.034 0.000 2.364 162 N HA 0.022 4.779 4.740 0.029 0.000 0.264 162 N C 1.148 176.622 175.510 -0.060 0.000 1.263 162 N CA -0.139 52.917 53.050 0.009 0.000 0.959 162 N CB -0.057 38.395 38.487 -0.057 0.000 1.204 162 N HN 0.668 nan 8.380 nan 0.000 0.550 163 H N -0.549 118.325 119.070 -0.327 0.000 2.428 163 H HA 0.033 4.608 4.556 0.032 0.000 0.296 163 H C 1.326 176.387 175.328 -0.445 0.000 1.062 163 H CA 1.031 56.797 56.048 -0.470 0.000 1.350 163 H CB -0.266 28.954 29.762 -0.903 0.000 1.403 163 H HN 0.479 nan 8.280 nan 0.000 0.533 164 L N 0.539 121.179 121.223 -0.972 0.000 2.141 164 L HA -0.145 4.212 4.340 0.029 0.000 0.209 164 L C 2.795 179.475 176.870 -0.317 0.000 1.094 164 L CA 1.152 55.576 54.840 -0.693 0.000 0.763 164 L CB -0.271 41.431 42.059 -0.595 0.000 0.908 164 L HN 0.293 nan 8.230 nan 0.000 0.437 165 Q N -0.829 118.841 119.800 -0.216 0.000 2.137 165 Q HA -0.118 4.240 4.340 0.029 0.000 0.198 165 Q C 2.379 178.449 176.000 0.116 0.000 0.960 165 Q CA 0.999 56.764 55.803 -0.063 0.000 0.847 165 Q CB -0.073 28.568 28.738 -0.161 0.000 0.915 165 Q HN 0.302 nan 8.270 nan 0.000 0.448 166 V N 1.514 121.500 119.914 0.120 0.000 2.287 166 V HA -0.316 3.821 4.120 0.029 0.000 0.248 166 V C 2.189 178.320 176.094 0.060 0.000 1.053 166 V CA 2.272 64.635 62.300 0.105 0.000 1.027 166 V CB -0.552 31.406 31.823 0.226 0.000 0.646 166 V HN 0.421 nan 8.190 nan 0.000 0.447 167 E N -0.687 119.544 120.200 0.051 0.000 2.118 167 E HA -0.286 4.081 4.350 0.029 0.000 0.195 167 E C 2.182 178.771 176.600 -0.018 0.000 0.992 167 E CA 1.688 58.116 56.400 0.047 0.000 0.804 167 E CB -0.163 29.496 29.700 -0.068 0.000 0.741 167 E HN 0.528 nan 8.360 nan 0.000 0.458 168 M N -0.029 119.541 119.600 -0.049 0.000 2.159 168 M HA -0.131 4.367 4.480 0.029 0.000 0.263 168 M C 1.933 178.197 176.300 -0.061 0.000 1.063 168 M CA 1.327 56.599 55.300 -0.047 0.000 1.110 168 M CB 0.026 32.601 32.600 -0.042 0.000 1.374 168 M HN 0.193 nan 8.290 nan 0.000 0.411 169 I N -0.964 119.541 120.570 -0.110 0.000 2.353 169 I HA -0.252 3.935 4.170 0.029 0.000 0.248 169 I C 1.877 177.870 176.117 -0.207 0.000 1.119 169 I CA 0.517 61.663 61.300 -0.255 0.000 1.417 169 I CB -0.287 37.379 38.000 -0.556 0.000 1.078 169 I HN 0.209 nan 8.210 nan 0.000 0.421 170 L N 0.798 121.940 121.223 -0.135 0.000 2.131 170 L HA -0.178 4.180 4.340 0.029 0.000 0.210 170 L C 1.572 178.419 176.870 -0.039 0.000 1.092 170 L CA 1.778 56.571 54.840 -0.078 0.000 0.759 170 L CB -0.964 41.084 42.059 -0.019 0.000 0.903 170 L HN 0.291 nan 8.230 nan 0.000 0.435 171 N N -0.743 117.939 118.700 -0.030 0.000 2.235 171 N HA 0.006 4.764 4.740 0.029 0.000 0.209 171 N C 0.324 175.828 175.510 -0.010 0.000 1.122 171 N CA 0.026 53.069 53.050 -0.012 0.000 0.845 171 N CB 0.093 38.577 38.487 -0.005 0.000 1.004 171 N HN 0.277 nan 8.380 nan 0.000 0.499 172 K N 2.398 122.788 120.400 -0.016 0.000 2.472 172 K HA 0.053 4.391 4.320 0.029 0.000 0.280 172 K C -2.407 174.205 176.600 0.021 0.000 1.028 172 K CA -0.989 55.304 56.287 0.010 0.000 1.045 172 K CB 0.417 32.937 32.500 0.034 0.000 0.902 172 K HN -0.115 nan 8.250 nan 0.000 0.478 173 P HA 0.023 nan 4.420 nan 0.000 0.263 173 P C 0.095 177.409 177.300 0.023 0.000 1.195 173 P CA 0.655 63.765 63.100 0.017 0.000 0.762 173 P CB 0.780 32.489 31.700 0.015 0.000 0.799 174 G N 2.189 110.996 108.800 0.011 0.000 2.143 174 G HA2 -0.282 3.695 3.960 0.029 0.000 0.248 174 G HA3 -0.282 3.695 3.960 0.029 0.000 0.248 174 G C 0.028 174.932 174.900 0.008 0.000 0.991 174 G CA -0.323 44.779 45.100 0.003 0.000 0.689 174 G HN 0.603 nan 8.290 nan 0.000 0.522 175 L N 0.176 121.417 121.223 0.029 0.000 2.640 175 L HA 0.338 4.695 4.340 0.029 0.000 0.280 175 L C 1.477 178.342 176.870 -0.009 0.000 1.229 175 L CA 1.984 56.862 54.840 0.064 0.000 0.919 175 L CB 0.549 42.642 42.059 0.056 0.000 1.168 175 L HN 0.337 nan 8.230 nan 0.000 0.496 176 K N 3.525 123.892 120.400 -0.056 0.000 2.273 176 K HA 0.116 4.454 4.320 0.029 0.000 0.206 176 K C -0.610 175.676 176.600 -0.524 0.000 1.072 176 K CA 0.135 56.203 56.287 -0.365 0.000 0.953 176 K CB 0.285 32.467 32.500 -0.531 0.000 1.043 176 K HN 0.552 nan 8.250 nan 0.000 0.477 177 Y N 1.938 122.332 120.300 0.156 0.000 2.350 177 Y HA 0.351 4.918 4.550 0.027 0.000 0.338 177 Y C -0.597 175.517 175.900 0.356 0.000 0.961 177 Y CA -1.141 57.066 58.100 0.179 0.000 1.100 177 Y CB 1.540 40.054 38.460 0.090 0.000 1.179 177 Y HN -0.175 nan 8.280 nan 0.000 0.454 178 K N 4.111 124.718 120.400 0.345 0.000 2.219 178 K HA 0.272 4.610 4.320 0.029 0.000 0.258 178 K C -2.534 174.255 176.600 0.314 0.000 1.008 178 K CA -1.692 54.729 56.287 0.224 0.000 0.928 178 K CB -0.013 32.534 32.500 0.077 0.000 0.983 178 K HN 0.302 nan 8.250 nan 0.000 0.484 179 P HA -0.043 nan 4.420 nan 0.000 0.268 179 P C -0.501 176.845 177.300 0.077 0.000 1.204 179 P CA 0.186 63.341 63.100 0.092 0.000 0.768 179 P CB 0.986 32.499 31.700 -0.312 0.000 0.842 180 A N 3.259 126.151 122.820 0.120 0.000 2.021 180 A HA 0.185 4.522 4.320 0.029 0.000 0.216 180 A C 0.684 178.282 177.584 0.023 0.000 1.163 180 A CA 1.131 53.207 52.037 0.064 0.000 0.676 180 A CB 0.053 19.105 19.000 0.086 0.000 0.818 180 A HN 0.429 nan 8.150 nan 0.000 0.453 181 V N 0.031 119.956 119.914 0.017 0.000 2.888 181 V HA 0.289 4.427 4.120 0.029 0.000 0.309 181 V C -1.028 175.039 176.094 -0.044 0.000 1.114 181 V CA -0.932 61.364 62.300 -0.005 0.000 0.940 181 V CB 1.995 33.834 31.823 0.027 0.000 1.021 181 V HN 0.498 nan 8.190 nan 0.000 0.426 182 N N 2.890 121.564 118.700 -0.045 0.000 2.443 182 N HA 0.375 5.133 4.740 0.029 0.000 0.269 182 N C -0.865 174.639 175.510 -0.011 0.000 0.985 182 N CA -0.445 52.572 53.050 -0.056 0.000 0.921 182 N CB 1.589 40.051 38.487 -0.041 0.000 1.195 182 N HN 0.801 nan 8.380 nan 0.000 0.492 183 Q N 5.537 125.341 119.800 0.007 0.000 2.331 183 Q HA 0.424 4.782 4.340 0.029 0.000 0.257 183 Q C -0.798 175.246 176.000 0.075 0.000 0.957 183 Q CA -0.530 55.314 55.803 0.069 0.000 0.923 183 Q CB 0.699 29.505 28.738 0.114 0.000 1.212 183 Q HN 0.679 nan 8.270 nan 0.000 0.443 184 I N -0.508 120.029 120.570 -0.054 0.000 3.074 184 I HA 0.553 4.740 4.170 0.029 0.000 0.310 184 I C -0.726 174.889 176.117 -0.837 0.000 1.153 184 I CA -1.260 59.851 61.300 -0.314 0.000 0.993 184 I CB 2.075 39.984 38.000 -0.151 0.000 1.237 184 I HN 0.492 nan 8.210 nan 0.000 0.443 185 E N 1.981 121.440 120.200 -1.236 0.000 2.360 185 E HA 0.336 4.704 4.350 0.029 0.000 0.269 185 E C -1.541 174.781 176.600 -0.464 0.000 1.022 185 E CA -0.201 55.596 56.400 -1.006 0.000 0.887 185 E CB 1.118 30.458 29.700 -0.600 0.000 0.990 185 E HN 0.725 nan 8.360 nan 0.000 0.426 186 C N 6.851 125.978 119.300 -0.288 0.000 2.947 186 C HA 0.464 4.941 4.460 0.029 0.000 0.401 186 C C -1.524 173.431 174.990 -0.058 0.000 1.019 186 C CA -0.351 58.521 59.018 -0.244 0.000 1.230 186 C CB 0.271 27.910 27.740 -0.170 0.000 1.644 186 C HN 0.972 nan 8.230 nan 0.000 0.523 187 H N 2.462 121.613 119.070 0.136 0.000 2.932 187 H HA 0.359 4.933 4.556 0.029 0.000 0.307 187 H C -2.885 172.610 175.328 0.278 0.000 1.391 187 H CA -1.146 55.032 56.048 0.216 0.000 1.130 187 H CB 0.641 30.507 29.762 0.173 0.000 1.836 187 H HN 0.102 nan 8.280 nan 0.000 0.522 188 P HA -0.105 nan 4.420 nan 0.000 0.221 188 P C 0.583 178.106 177.300 0.372 0.000 1.145 188 P CA 1.319 64.564 63.100 0.242 0.000 0.795 188 P CB -0.092 31.579 31.700 -0.048 0.000 0.775 189 Y N -1.873 118.728 120.300 0.503 0.000 2.511 189 Y HA 0.301 4.868 4.550 0.029 0.000 0.279 189 Y C 1.040 177.177 175.900 0.396 0.000 1.157 189 Y CA -0.415 57.968 58.100 0.472 0.000 1.300 189 Y CB -0.272 38.501 38.460 0.521 0.000 1.052 189 Y HN -0.119 nan 8.280 nan 0.000 0.529 190 L N 0.361 121.755 121.223 0.285 0.000 2.492 190 L HA 0.280 4.638 4.340 0.029 0.000 0.259 190 L C 0.839 177.653 176.870 -0.094 0.000 1.229 190 L CA 0.058 54.884 54.840 -0.022 0.000 0.903 190 L CB 0.311 42.187 42.059 -0.306 0.000 1.114 190 L HN 0.067 nan 8.230 nan 0.000 0.494 191 T N -2.098 112.476 114.554 0.033 0.000 3.067 191 T HA 0.017 4.384 4.350 0.029 0.000 0.261 191 T C 0.685 175.363 174.700 -0.036 0.000 1.110 191 T CA 0.403 62.528 62.100 0.040 0.000 1.113 191 T CB -0.125 68.810 68.868 0.111 0.000 0.917 191 T HN 0.530 nan 8.240 nan 0.000 0.499 192 Q N 0.243 120.018 119.800 -0.042 0.000 2.457 192 Q HA -0.248 4.109 4.340 0.029 0.000 0.283 192 Q C 0.622 176.587 176.000 -0.059 0.000 1.234 192 Q CA 0.941 56.715 55.803 -0.050 0.000 0.877 192 Q CB -1.747 26.948 28.738 -0.072 0.000 1.250 192 Q HN 0.677 nan 8.270 nan 0.000 0.481 193 E N 0.626 120.783 120.200 -0.072 0.000 2.097 193 E HA -0.212 4.156 4.350 0.029 0.000 0.196 193 E C 1.621 178.140 176.600 -0.135 0.000 1.000 193 E CA 1.917 58.261 56.400 -0.093 0.000 0.804 193 E CB 0.086 29.732 29.700 -0.090 0.000 0.740 193 E HN 0.317 nan 8.360 nan 0.000 0.454 194 K N 0.030 120.282 120.400 -0.247 0.000 2.001 194 K HA -0.095 4.243 4.320 0.029 0.000 0.208 194 K C 1.913 178.418 176.600 -0.159 0.000 1.048 194 K CA 0.701 56.690 56.287 -0.496 0.000 0.932 194 K CB -0.461 31.223 32.500 -1.360 0.000 0.715 194 K HN 0.036 nan 8.250 nan 0.000 0.437 195 L N 0.906 122.187 121.223 0.098 0.000 2.056 195 L HA -0.000 4.357 4.340 0.029 0.000 0.207 195 L C 1.794 178.789 176.870 0.209 0.000 1.078 195 L CA 1.447 56.498 54.840 0.352 0.000 0.749 195 L CB -0.316 41.926 42.059 0.305 0.000 0.901 195 L HN 0.175 nan 8.230 nan 0.000 0.433 196 I N -0.685 119.930 120.570 0.074 0.000 2.163 196 I HA -0.331 3.857 4.170 0.029 0.000 0.243 196 I C 2.536 178.669 176.117 0.027 0.000 1.085 196 I CA 1.511 62.825 61.300 0.024 0.000 1.347 196 I CB -0.328 37.648 38.000 -0.040 0.000 1.044 196 I HN 0.393 nan 8.210 nan 0.000 0.408 197 Q N 0.644 120.455 119.800 0.018 0.000 2.096 197 Q HA -0.291 4.067 4.340 0.029 0.000 0.204 197 Q C 2.127 178.166 176.000 0.066 0.000 0.982 197 Q CA 2.012 57.821 55.803 0.011 0.000 0.850 197 Q CB -0.711 28.014 28.738 -0.021 0.000 0.901 197 Q HN 0.592 nan 8.270 nan 0.000 0.422 198 Y N -0.395 119.930 120.300 0.042 0.000 2.145 198 Y HA -0.215 4.352 4.550 0.028 0.000 0.286 198 Y C 2.188 178.122 175.900 0.057 0.000 1.145 198 Y CA 1.726 59.879 58.100 0.088 0.000 1.148 198 Y CB -0.646 37.939 38.460 0.208 0.000 0.981 198 Y HN 0.289 nan 8.280 nan 0.000 0.507 199 C N 0.537 119.854 119.300 0.028 0.000 2.429 199 C HA -0.194 4.283 4.460 0.029 0.000 0.277 199 C C 2.609 177.511 174.990 -0.148 0.000 1.262 199 C CA 1.450 60.411 59.018 -0.096 0.000 1.733 199 C CB -1.156 26.596 27.740 0.020 0.000 2.010 199 C HN 0.625 nan 8.230 nan 0.000 0.483 200 Q N 0.985 120.730 119.800 -0.091 0.000 2.167 200 Q HA -0.150 4.207 4.340 0.029 0.000 0.202 200 Q C 2.380 178.313 176.000 -0.110 0.000 0.970 200 Q CA 1.834 57.584 55.803 -0.088 0.000 0.855 200 Q CB -0.260 28.440 28.738 -0.064 0.000 0.911 200 Q HN 0.862 nan 8.270 nan 0.000 0.438 201 S N 0.460 116.079 115.700 -0.136 0.000 2.419 201 S HA -0.081 4.406 4.470 0.029 0.000 0.233 201 S C 1.593 176.087 174.600 -0.176 0.000 1.016 201 S CA 0.777 58.896 58.200 -0.134 0.000 0.974 201 S CB 0.056 63.190 63.200 -0.110 0.000 0.786 201 S HN 0.100 nan 8.310 nan 0.000 0.492 202 K N 0.771 121.013 120.400 -0.264 0.000 2.404 202 K HA 0.287 4.624 4.320 0.029 0.000 0.194 202 K C 1.394 177.907 176.600 -0.145 0.000 1.023 202 K CA 0.575 56.716 56.287 -0.243 0.000 1.094 202 K CB -0.283 31.985 32.500 -0.387 0.000 0.841 202 K HN 0.610 nan 8.250 nan 0.000 0.523 203 G N 1.718 110.449 108.800 -0.114 0.000 2.159 203 G HA2 -0.256 3.721 3.960 0.029 0.000 0.256 203 G HA3 -0.256 3.721 3.960 0.029 0.000 0.256 203 G C 0.125 174.986 174.900 -0.065 0.000 0.977 203 G CA -0.066 44.990 45.100 -0.074 0.000 0.652 203 G HN 0.299 nan 8.290 nan 0.000 0.531 204 I N 1.402 121.922 120.570 -0.084 0.000 2.325 204 I HA 0.347 4.535 4.170 0.029 0.000 0.291 204 I C 0.842 176.925 176.117 -0.056 0.000 1.019 204 I CA -0.889 60.371 61.300 -0.067 0.000 1.302 204 I CB 1.504 39.453 38.000 -0.085 0.000 1.401 204 I HN -0.121 nan 8.210 nan 0.000 0.485 205 V N 7.729 127.617 119.914 -0.043 0.000 2.555 205 V HA 0.138 4.276 4.120 0.029 0.000 0.286 205 V C 0.312 176.386 176.094 -0.034 0.000 1.044 205 V CA -0.406 61.868 62.300 -0.043 0.000 1.026 205 V CB 1.517 33.311 31.823 -0.048 0.000 0.981 205 V HN 0.376 nan 8.190 nan 0.000 0.480 206 V N 4.388 124.281 119.914 -0.035 0.000 2.427 206 V HA 0.378 4.516 4.120 0.029 0.000 0.286 206 V C 0.352 176.437 176.094 -0.015 0.000 1.034 206 V CA -0.292 61.992 62.300 -0.026 0.000 0.893 206 V CB 1.877 33.678 31.823 -0.037 0.000 0.982 206 V HN 0.962 nan 8.190 nan 0.000 0.452 207 T N 4.310 118.872 114.554 0.012 0.000 2.771 207 T HA 0.588 4.956 4.350 0.029 0.000 0.281 207 T C 0.128 174.855 174.700 0.045 0.000 0.982 207 T CA -0.235 61.897 62.100 0.054 0.000 0.978 207 T CB 1.424 70.362 68.868 0.117 0.000 0.930 207 T HN 0.873 nan 8.240 nan 0.000 0.447 208 A N 3.992 126.835 122.820 0.039 0.000 2.310 208 A HA 0.580 4.918 4.320 0.029 0.000 0.300 208 A C -0.276 177.395 177.584 0.146 0.000 1.269 208 A CA -0.593 51.458 52.037 0.023 0.000 0.909 208 A CB -0.418 18.582 19.000 -0.001 0.000 1.144 208 A HN 0.799 nan 8.150 nan 0.000 0.540 209 Y N 1.087 121.450 120.300 0.104 0.000 2.458 209 Y HA 0.574 5.141 4.550 0.028 0.000 0.322 209 Y C 0.584 176.609 175.900 0.208 0.000 1.259 209 Y CA -1.558 56.633 58.100 0.151 0.000 1.302 209 Y CB 0.227 38.779 38.460 0.153 0.000 1.314 209 Y HN 0.724 nan 8.280 nan 0.000 0.509 210 S N 1.591 117.637 115.700 0.575 0.000 3.477 210 S HA -0.124 4.364 4.470 0.029 0.000 0.371 210 S C -1.838 172.982 174.600 0.368 0.000 0.965 210 S CA 0.666 59.140 58.200 0.458 0.000 1.239 210 S CB -1.244 62.304 63.200 0.581 0.000 0.918 210 S HN 0.833 nan 8.310 nan 0.000 0.498 211 P HA 0.032 nan 4.420 nan 0.000 0.229 211 P C 0.888 178.299 177.300 0.185 0.000 1.160 211 P CA 0.660 63.908 63.100 0.247 0.000 0.777 211 P CB 0.028 31.839 31.700 0.184 0.000 0.814 212 L N -1.676 119.630 121.223 0.138 0.000 2.628 212 L HA 0.375 4.732 4.340 0.029 0.000 0.229 212 L C 1.448 178.342 176.870 0.039 0.000 1.137 212 L CA 0.524 55.405 54.840 0.069 0.000 0.909 212 L CB -0.736 41.359 42.059 0.059 0.000 1.137 212 L HN 0.071 nan 8.230 nan 0.000 0.470 213 G N -0.359 108.468 108.800 0.046 0.000 2.157 213 G HA2 -0.327 3.651 3.960 0.029 0.000 0.248 213 G HA3 -0.327 3.651 3.960 0.029 0.000 0.248 213 G C 0.536 175.538 174.900 0.170 0.000 0.979 213 G CA 0.276 45.418 45.100 0.071 0.000 0.650 213 G HN 0.279 nan 8.290 nan 0.000 0.529 214 S N -0.118 115.655 115.700 0.123 0.000 3.524 214 S HA -0.148 4.339 4.470 0.029 0.000 0.377 214 S C -0.001 174.589 174.600 -0.018 0.000 0.949 214 S CA 1.154 59.386 58.200 0.054 0.000 1.264 214 S CB -0.302 62.965 63.200 0.111 0.000 0.918 214 S HN 0.669 nan 8.310 nan 0.000 0.517 215 P HA -0.057 nan 4.420 nan 0.000 0.225 215 P C 0.730 177.964 177.300 -0.111 0.000 1.148 215 P CA 1.320 64.402 63.100 -0.031 0.000 0.779 215 P CB -0.157 31.530 31.700 -0.022 0.000 0.780 216 D N -0.324 119.964 120.400 -0.186 0.000 2.325 216 D HA -0.042 4.615 4.640 0.029 0.000 0.225 216 D C 0.663 176.706 176.300 -0.429 0.000 1.096 216 D CA -0.307 53.532 54.000 -0.268 0.000 0.844 216 D CB -0.728 39.905 40.800 -0.278 0.000 0.925 216 D HN 0.247 nan 8.370 nan 0.000 0.513 217 R N 0.505 120.711 120.500 -0.490 0.000 2.640 217 R HA 0.107 4.465 4.340 0.029 0.000 0.270 217 R C -1.790 174.055 176.300 -0.760 0.000 1.024 217 R CA -0.800 54.807 56.100 -0.820 0.000 1.085 217 R CB -0.292 29.450 30.300 -0.930 0.000 0.963 217 R HN -0.161 nan 8.270 nan 0.000 0.426 218 P HA -0.114 nan 4.420 nan 0.000 0.220 218 P C 0.036 177.295 177.300 -0.068 0.000 1.148 218 P CA 1.134 64.069 63.100 -0.275 0.000 0.803 218 P CB -0.037 31.663 31.700 -0.001 0.000 0.782 219 W N -1.743 119.603 121.300 0.076 0.000 3.194 219 W HA 0.692 5.370 4.660 0.030 0.000 0.408 219 W C 0.026 176.606 176.519 0.102 0.000 1.072 219 W CA -0.972 56.424 57.345 0.084 0.000 1.953 219 W CB -1.171 28.347 29.460 0.097 0.000 1.091 219 W HN -0.176 nan 8.180 nan 0.000 0.699 220 A N 2.313 125.130 122.820 -0.005 0.000 2.466 220 A HA 0.449 4.787 4.320 0.029 0.000 0.238 220 A C 0.325 177.984 177.584 0.125 0.000 1.074 220 A CA -0.042 52.041 52.037 0.076 0.000 0.774 220 A CB 0.371 19.370 19.000 -0.001 0.000 1.015 220 A HN 0.337 nan 8.150 nan 0.000 0.498 221 K N 2.059 122.549 120.400 0.150 0.000 2.427 221 K HA 0.350 4.687 4.320 0.029 0.000 0.252 221 K C -2.382 174.264 176.600 0.077 0.000 0.931 221 K CA -1.761 54.596 56.287 0.116 0.000 0.793 221 K CB 2.111 34.696 32.500 0.142 0.000 1.211 221 K HN 0.268 nan 8.250 nan 0.000 0.426 222 P HA -0.228 nan 4.420 nan 0.000 0.220 222 P C 0.705 178.011 177.300 0.011 0.000 1.144 222 P CA 1.293 64.406 63.100 0.022 0.000 0.800 222 P CB 0.260 31.969 31.700 0.015 0.000 0.772 223 E N -0.691 119.521 120.200 0.021 0.000 2.437 223 E HA 0.011 4.379 4.350 0.029 0.000 0.189 223 E C -0.407 176.182 176.600 -0.020 0.000 1.054 223 E CA 0.063 56.462 56.400 -0.001 0.000 0.874 223 E CB -0.416 29.291 29.700 0.010 0.000 1.011 223 E HN 0.202 nan 8.360 nan 0.000 0.474 224 D N 3.308 123.707 120.400 -0.003 0.000 2.354 224 D HA 0.235 4.893 4.640 0.029 0.000 0.247 224 D C -1.913 174.241 176.300 -0.242 0.000 1.138 224 D CA -1.495 52.469 54.000 -0.060 0.000 0.958 224 D CB 0.590 41.463 40.800 0.122 0.000 1.144 224 D HN 0.114 nan 8.370 nan 0.000 0.458 225 P HA 0.023 nan 4.420 nan 0.000 0.269 225 P C -0.620 176.489 177.300 -0.319 0.000 1.209 225 P CA -0.195 62.578 63.100 -0.545 0.000 0.776 225 P CB 0.640 31.711 31.700 -1.049 0.000 0.876 226 S N 2.061 117.707 115.700 -0.089 0.000 2.707 226 S HA 0.266 4.753 4.470 0.029 0.000 0.312 226 S C 1.129 175.745 174.600 0.027 0.000 1.116 226 S CA -0.793 57.392 58.200 -0.025 0.000 1.078 226 S CB 0.059 63.236 63.200 -0.039 0.000 0.997 226 S HN 0.312 nan 8.310 nan 0.000 0.477 227 L N 3.850 125.047 121.223 -0.045 0.000 2.012 227 L HA -0.095 4.263 4.340 0.029 0.000 0.210 227 L C 1.826 178.637 176.870 -0.099 0.000 1.073 227 L CA 1.006 55.727 54.840 -0.198 0.000 0.748 227 L CB -0.393 41.495 42.059 -0.286 0.000 0.891 227 L HN 0.566 nan 8.230 nan 0.000 0.431 228 L N -0.384 120.804 121.223 -0.058 0.000 2.187 228 L HA -0.194 4.163 4.340 0.029 0.000 0.213 228 L C 1.938 178.787 176.870 -0.035 0.000 1.100 228 L CA 1.704 56.521 54.840 -0.038 0.000 0.765 228 L CB -0.641 41.404 42.059 -0.023 0.000 0.904 228 L HN 0.291 nan 8.230 nan 0.000 0.437 229 E N -1.669 118.510 120.200 -0.035 0.000 2.501 229 E HA 0.019 4.386 4.350 0.029 0.000 0.200 229 E C 0.054 176.629 176.600 -0.040 0.000 1.016 229 E CA -0.263 56.116 56.400 -0.034 0.000 0.921 229 E CB 0.291 29.972 29.700 -0.032 0.000 1.034 229 E HN 0.221 nan 8.360 nan 0.000 0.468 230 D N 2.293 122.667 120.400 -0.044 0.000 2.382 230 D HA -0.019 4.639 4.640 0.029 0.000 0.259 230 D C -1.357 174.899 176.300 -0.074 0.000 1.224 230 D CA -1.772 52.191 54.000 -0.060 0.000 0.894 230 D CB 1.202 41.966 40.800 -0.059 0.000 1.127 230 D HN 0.006 nan 8.370 nan 0.000 0.487 231 P HA -0.078 nan 4.420 nan 0.000 0.226 231 P C 1.056 178.323 177.300 -0.054 0.000 1.153 231 P CA 0.595 63.662 63.100 -0.056 0.000 0.777 231 P CB 0.458 32.128 31.700 -0.051 0.000 0.794 232 R N -0.287 120.155 120.500 -0.098 0.000 2.090 232 R HA 0.046 4.403 4.340 0.029 0.000 0.228 232 R C 2.516 178.831 176.300 0.024 0.000 1.110 232 R CA 1.062 57.124 56.100 -0.063 0.000 0.973 232 R CB -0.619 29.545 30.300 -0.227 0.000 0.869 232 R HN 0.246 nan 8.270 nan 0.000 0.440 233 I N 0.740 121.304 120.570 -0.010 0.000 2.406 233 I HA -0.194 3.993 4.170 0.029 0.000 0.249 233 I C 1.863 177.988 176.117 0.013 0.000 1.122 233 I CA 1.146 62.465 61.300 0.032 0.000 1.431 233 I CB -0.228 37.764 38.000 -0.012 0.000 1.087 233 I HN 0.065 nan 8.210 nan 0.000 0.424 234 K N 1.400 121.794 120.400 -0.009 0.000 2.063 234 K HA -0.171 4.167 4.320 0.029 0.000 0.208 234 K C 2.293 178.897 176.600 0.006 0.000 1.048 234 K CA 1.650 57.933 56.287 -0.007 0.000 0.928 234 K CB -0.313 32.176 32.500 -0.018 0.000 0.713 234 K HN 0.327 nan 8.250 nan 0.000 0.442 235 A N 1.217 124.045 122.820 0.013 0.000 1.902 235 A HA -0.134 4.204 4.320 0.029 0.000 0.217 235 A C 2.126 179.735 177.584 0.043 0.000 1.181 235 A CA 1.250 53.300 52.037 0.020 0.000 0.623 235 A CB -0.505 18.508 19.000 0.022 0.000 0.818 235 A HN 0.178 nan 8.150 nan 0.000 0.443 236 I N -0.328 120.285 120.570 0.072 0.000 2.252 236 I HA -0.258 3.929 4.170 0.029 0.000 0.245 236 I C 2.959 179.177 176.117 0.169 0.000 1.102 236 I CA 0.967 62.345 61.300 0.130 0.000 1.385 236 I CB -0.248 37.826 38.000 0.124 0.000 1.064 236 I HN 0.355 nan 8.210 nan 0.000 0.414 237 A N 0.697 123.568 122.820 0.086 0.000 1.908 237 A HA -0.213 4.125 4.320 0.029 0.000 0.218 237 A C 2.543 180.140 177.584 0.023 0.000 1.181 237 A CA 1.938 54.001 52.037 0.043 0.000 0.627 237 A CB -0.932 18.065 19.000 -0.006 0.000 0.818 237 A HN 0.432 nan 8.150 nan 0.000 0.445 238 A N -0.090 122.737 122.820 0.012 0.000 1.908 238 A HA -0.220 4.118 4.320 0.029 0.000 0.218 238 A C 2.145 179.718 177.584 -0.019 0.000 1.181 238 A CA 2.166 54.197 52.037 -0.011 0.000 0.627 238 A CB -0.497 18.496 19.000 -0.011 0.000 0.818 238 A HN 0.601 nan 8.150 nan 0.000 0.445 239 K N -1.340 119.052 120.400 -0.015 0.000 2.097 239 K HA -0.180 4.158 4.320 0.029 0.000 0.206 239 K C 1.398 177.890 176.600 -0.180 0.000 1.049 239 K CA 1.515 57.745 56.287 -0.095 0.000 0.933 239 K CB -0.246 32.185 32.500 -0.115 0.000 0.717 239 K HN 0.670 nan 8.250 nan 0.000 0.442 240 H N 0.331 119.381 119.070 -0.033 0.000 2.539 240 H HA 0.117 4.691 4.556 0.029 0.000 0.269 240 H C -0.330 174.912 175.328 -0.144 0.000 0.980 240 H CA 0.487 56.501 56.048 -0.057 0.000 1.152 240 H CB 0.042 29.778 29.762 -0.043 0.000 1.407 240 H HN 0.369 nan 8.280 nan 0.000 0.564 241 N N 1.417 120.094 118.700 -0.037 0.000 2.740 241 N HA -0.152 4.605 4.740 0.029 0.000 0.248 241 N C -0.711 174.712 175.510 -0.145 0.000 1.062 241 N CA 0.417 53.422 53.050 -0.074 0.000 0.704 241 N CB -0.227 38.226 38.487 -0.058 0.000 0.968 241 N HN 0.180 nan 8.380 nan 0.000 0.547 242 K N -0.142 120.146 120.400 -0.188 0.000 2.395 242 K HA 0.520 4.858 4.320 0.029 0.000 0.245 242 K C 0.607 177.116 176.600 -0.151 0.000 1.017 242 K CA -0.531 55.591 56.287 -0.276 0.000 0.852 242 K CB 1.046 33.169 32.500 -0.628 0.000 1.311 242 K HN 0.172 nan 8.250 nan 0.000 0.452 243 T N -2.729 111.751 114.554 -0.123 0.000 2.828 243 T HA 0.032 4.399 4.350 0.029 0.000 0.290 243 T C 1.364 176.036 174.700 -0.047 0.000 1.019 243 T CA 0.016 62.077 62.100 -0.064 0.000 1.031 243 T CB 0.938 69.784 68.868 -0.036 0.000 1.001 243 T HN 0.525 nan 8.240 nan 0.000 0.531 244 T N 0.324 114.863 114.554 -0.025 0.000 2.788 244 T HA -0.070 4.298 4.350 0.029 0.000 0.268 244 T C 2.232 176.933 174.700 0.002 0.000 1.044 244 T CA 1.653 63.745 62.100 -0.013 0.000 1.139 244 T CB -1.113 67.744 68.868 -0.017 0.000 0.867 244 T HN 0.793 nan 8.240 nan 0.000 0.454 245 A N 0.715 123.538 122.820 0.006 0.000 1.940 245 A HA -0.158 4.180 4.320 0.029 0.000 0.219 245 A C 2.275 179.886 177.584 0.045 0.000 1.176 245 A CA 1.958 54.011 52.037 0.027 0.000 0.631 245 A CB -0.714 18.304 19.000 0.030 0.000 0.814 245 A HN 0.695 nan 8.150 nan 0.000 0.446 246 Q N -0.790 119.031 119.800 0.035 0.000 2.079 246 Q HA -0.075 4.283 4.340 0.029 0.000 0.200 246 Q C 2.133 178.230 176.000 0.161 0.000 0.974 246 Q CA 1.462 57.304 55.803 0.064 0.000 0.840 246 Q CB -0.256 28.469 28.738 -0.022 0.000 0.898 246 Q HN 0.487 nan 8.270 nan 0.000 0.430 247 V N 1.002 120.986 119.914 0.117 0.000 2.358 247 V HA -0.239 3.899 4.120 0.029 0.000 0.246 247 V C 2.092 178.259 176.094 0.123 0.000 1.047 247 V CA 1.460 63.855 62.300 0.158 0.000 1.035 247 V CB -0.378 31.489 31.823 0.073 0.000 0.658 247 V HN 0.364 nan 8.190 nan 0.000 0.452 248 L N -0.899 120.378 121.223 0.089 0.000 2.201 248 L HA -0.125 4.232 4.340 0.029 0.000 0.212 248 L C 2.185 179.149 176.870 0.156 0.000 1.105 248 L CA 1.388 56.299 54.840 0.118 0.000 0.775 248 L CB -0.324 41.778 42.059 0.073 0.000 0.913 248 L HN 0.308 nan 8.230 nan 0.000 0.440 249 I N -0.989 119.642 120.570 0.102 0.000 2.480 249 I HA -0.167 4.021 4.170 0.029 0.000 0.251 249 I C 2.658 178.768 176.117 -0.012 0.000 1.124 249 I CA 0.403 61.734 61.300 0.051 0.000 1.444 249 I CB -0.068 37.945 38.000 0.021 0.000 1.098 249 I HN 0.121 nan 8.210 nan 0.000 0.428 250 R N 1.112 121.603 120.500 -0.015 0.000 2.092 250 R HA -0.202 4.156 4.340 0.029 0.000 0.231 250 R C 2.151 178.414 176.300 -0.062 0.000 1.119 250 R CA 1.478 57.489 56.100 -0.148 0.000 0.970 250 R CB -0.802 29.337 30.300 -0.268 0.000 0.864 250 R HN 0.242 nan 8.270 nan 0.000 0.440 251 F N 2.408 122.291 119.950 -0.111 0.000 2.025 251 F HA -0.109 4.436 4.527 0.030 0.000 0.297 251 F C -1.005 174.744 175.800 -0.085 0.000 1.132 251 F CA 1.432 59.377 58.000 -0.091 0.000 1.191 251 F CB -1.230 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 -0.182 nan 4.420 nan 0.000 0.218 252 P C 2.057 179.222 177.300 -0.225 0.000 1.149 252 P CA 1.917 64.805 63.100 -0.354 0.000 0.817 252 P CB -0.389 31.196 31.700 -0.192 0.000 0.785 253 M N -0.475 119.025 119.600 -0.167 0.000 2.106 253 M HA -0.207 4.290 4.480 0.029 0.000 0.259 253 M C 2.131 178.337 176.300 -0.158 0.000 1.068 253 M CA 1.914 57.120 55.300 -0.158 0.000 1.100 253 M CB -0.866 31.609 32.600 -0.208 0.000 1.351 253 M HN -0.001 nan 8.290 nan 0.000 0.404 254 Q N -0.500 119.196 119.800 -0.172 0.000 2.444 254 Q HA 0.012 4.370 4.340 0.029 0.000 0.206 254 Q C 1.000 176.914 176.000 -0.144 0.000 0.948 254 Q CA 0.299 56.015 55.803 -0.145 0.000 0.946 254 Q CB 0.206 28.867 28.738 -0.127 0.000 1.027 254 Q HN 0.499 nan 8.270 nan 0.000 0.513 255 R N 0.656 121.041 120.500 -0.191 0.000 2.427 255 R HA 0.110 4.468 4.340 0.029 0.000 0.262 255 R C -0.232 175.985 176.300 -0.139 0.000 0.943 255 R CA -0.133 55.856 56.100 -0.186 0.000 1.081 255 R CB 0.320 30.452 30.300 -0.281 0.000 1.166 255 R HN 0.162 nan 8.270 nan 0.000 0.534 256 N N 0.802 119.431 118.700 -0.118 0.000 2.747 256 N HA -0.174 4.583 4.740 0.029 0.000 0.249 256 N C -0.663 174.793 175.510 -0.090 0.000 1.107 256 N CA 0.970 53.965 53.050 -0.092 0.000 0.707 256 N CB -1.573 36.868 38.487 -0.077 0.000 1.054 256 N HN 0.278 nan 8.380 nan 0.000 0.555 257 L N -0.359 120.800 121.223 -0.107 0.000 2.375 257 L HA 0.570 4.927 4.340 0.029 0.000 0.268 257 L C 0.991 177.828 176.870 -0.055 0.000 1.058 257 L CA -1.092 53.697 54.840 -0.086 0.000 0.803 257 L CB 1.097 43.088 42.059 -0.113 0.000 1.212 257 L HN -0.241 nan 8.230 nan 0.000 0.451 258 V N 1.726 121.628 119.914 -0.021 0.000 2.686 258 V HA 0.416 4.554 4.120 0.029 0.000 0.295 258 V C -0.060 176.070 176.094 0.059 0.000 1.057 258 V CA -0.416 61.903 62.300 0.032 0.000 1.012 258 V CB 1.988 33.845 31.823 0.057 0.000 1.006 258 V HN 0.474 nan 8.190 nan 0.000 0.477 259 V N 6.085 126.050 119.914 0.085 0.000 2.888 259 V HA 0.617 4.755 4.120 0.029 0.000 0.309 259 V C -0.620 175.537 176.094 0.105 0.000 1.114 259 V CA -0.561 61.790 62.300 0.085 0.000 0.940 259 V CB 2.086 33.934 31.823 0.043 0.000 1.021 259 V HN 0.798 nan 8.190 nan 0.000 0.426 260 I N 4.332 124.976 120.570 0.123 0.000 2.925 260 I HA 0.538 4.726 4.170 0.029 0.000 0.296 260 I C -2.558 173.640 176.117 0.135 0.000 1.413 260 I CA -1.760 59.599 61.300 0.098 0.000 0.932 260 I CB 1.313 39.361 38.000 0.080 0.000 1.873 260 I HN 0.373 nan 8.210 nan 0.000 0.619 261 P HA -0.017 nan 4.420 nan 0.000 0.266 261 P C -0.661 176.706 177.300 0.111 0.000 1.195 261 P CA 0.103 63.286 63.100 0.139 0.000 0.768 261 P CB 1.235 33.023 31.700 0.147 0.000 0.838 262 K N 2.108 122.554 120.400 0.077 0.000 2.183 262 K HA 0.443 4.781 4.320 0.029 0.000 0.274 262 K C -0.898 175.702 176.600 0.001 0.000 1.009 262 K CA -0.373 55.930 56.287 0.026 0.000 0.888 262 K CB 0.932 33.433 32.500 0.002 0.000 1.078 262 K HN 0.494 nan 8.250 nan 0.000 0.459 263 S N 2.277 117.962 115.700 -0.025 0.000 2.537 263 S HA 0.330 4.818 4.470 0.029 0.000 0.270 263 S C -0.231 174.335 174.600 -0.057 0.000 1.142 263 S CA -0.567 57.612 58.200 -0.034 0.000 0.870 263 S CB 1.248 64.447 63.200 -0.003 0.000 1.112 263 S HN 0.421 nan 8.310 nan 0.000 0.466 264 V N 0.825 120.706 119.914 -0.055 0.000 3.427 264 V HA 0.452 4.589 4.120 0.029 0.000 0.305 264 V C 0.268 176.338 176.094 -0.041 0.000 1.412 264 V CA -0.024 62.244 62.300 -0.054 0.000 1.086 264 V CB -0.016 31.774 31.823 -0.055 0.000 0.964 264 V HN 0.705 nan 8.190 nan 0.000 0.439 265 T N 3.558 118.094 114.554 -0.030 0.000 2.727 265 T HA 0.365 4.733 4.350 0.029 0.000 0.298 265 T C -1.712 172.985 174.700 -0.005 0.000 0.942 265 T CA -0.732 61.358 62.100 -0.017 0.000 0.997 265 T CB 1.564 70.425 68.868 -0.011 0.000 0.917 265 T HN 0.191 nan 8.240 nan 0.000 0.487 266 P HA -0.150 nan 4.420 nan 0.000 0.216 266 P C 1.185 178.501 177.300 0.027 0.000 1.154 266 P CA 1.133 64.236 63.100 0.005 0.000 0.865 266 P CB 0.248 31.949 31.700 0.002 0.000 0.789 267 E N -0.831 119.384 120.200 0.025 0.000 2.106 267 E HA -0.129 4.238 4.350 0.029 0.000 0.192 267 E C 2.062 178.695 176.600 0.054 0.000 0.984 267 E CA 1.032 57.454 56.400 0.036 0.000 0.806 267 E CB -0.514 29.201 29.700 0.024 0.000 0.750 267 E HN 0.240 nan 8.360 nan 0.000 0.458 268 R N 0.018 120.547 120.500 0.048 0.000 2.119 268 R HA 0.110 4.468 4.340 0.029 0.000 0.222 268 R C 2.253 178.619 176.300 0.111 0.000 1.088 268 R CA 0.661 56.799 56.100 0.063 0.000 0.984 268 R CB -0.185 30.138 30.300 0.039 0.000 0.884 268 R HN 0.167 nan 8.270 nan 0.000 0.447 269 I N 0.672 121.299 120.570 0.095 0.000 2.163 269 I HA -0.296 3.891 4.170 0.029 0.000 0.243 269 I C 2.560 178.859 176.117 0.304 0.000 1.085 269 I CA 1.475 62.863 61.300 0.146 0.000 1.347 269 I CB -0.375 37.630 38.000 0.008 0.000 1.044 269 I HN 0.189 nan 8.210 nan 0.000 0.408 270 A N 0.220 123.164 122.820 0.206 0.000 1.902 270 A HA -0.276 4.062 4.320 0.029 0.000 0.217 270 A C 2.310 180.031 177.584 0.229 0.000 1.181 270 A CA 1.963 54.135 52.037 0.225 0.000 0.623 270 A CB -0.723 18.360 19.000 0.138 0.000 0.818 270 A HN 0.529 nan 8.150 nan 0.000 0.443 271 E N 0.079 120.376 120.200 0.162 0.000 2.070 271 E HA -0.276 4.091 4.350 0.029 0.000 0.197 271 E C 1.592 178.274 176.600 0.137 0.000 1.004 271 E CA 1.657 58.129 56.400 0.121 0.000 0.805 271 E CB -0.217 29.530 29.700 0.079 0.000 0.744 271 E HN 0.543 nan 8.360 nan 0.000 0.451 272 N N -0.306 118.505 118.700 0.184 0.000 2.289 272 N HA -0.141 4.616 4.740 0.029 0.000 0.184 272 N C 1.274 176.884 175.510 0.167 0.000 1.016 272 N CA 0.741 53.901 53.050 0.183 0.000 0.872 272 N CB -0.330 38.311 38.487 0.255 0.000 0.973 272 N HN 0.231 nan 8.380 nan 0.000 0.433 273 F N 1.147 121.124 119.950 0.044 0.000 2.615 273 F HA 0.145 4.689 4.527 0.029 0.000 0.297 273 F C 0.456 176.290 175.800 0.057 0.000 1.124 273 F CA 0.367 58.324 58.000 -0.071 0.000 1.451 273 F CB 0.263 39.168 39.000 -0.159 0.000 1.103 273 F HN -0.203 nan 8.300 nan 0.000 0.569 274 K N 0.921 121.373 120.400 0.086 0.000 2.518 274 K HA 0.200 4.537 4.320 0.029 0.000 0.244 274 K C 0.322 176.939 176.600 0.027 0.000 1.232 274 K CA 0.010 56.340 56.287 0.071 0.000 1.189 274 K CB 0.259 32.822 32.500 0.106 0.000 1.737 274 K HN 0.163 nan 8.250 nan 0.000 0.333 275 V N -2.622 117.207 119.914 -0.142 0.000 3.252 275 V HA 0.246 4.384 4.120 0.029 0.000 0.320 275 V C 0.288 176.104 176.094 -0.463 0.000 1.459 275 V CA -0.237 61.958 62.300 -0.175 0.000 1.095 275 V CB -0.545 31.066 31.823 -0.353 0.000 0.997 275 V HN 0.286 nan 8.190 nan 0.000 0.469 276 F N 2.370 122.266 119.950 -0.090 0.000 2.641 276 F HA 0.370 4.914 4.527 0.029 0.000 0.302 276 F C 1.342 177.117 175.800 -0.042 0.000 1.098 276 F CA -0.007 57.916 58.000 -0.129 0.000 1.318 276 F CB 0.515 39.402 39.000 -0.189 0.000 1.035 276 F HN 0.390 nan 8.300 nan 0.000 0.551 277 D N -0.467 120.043 120.400 0.183 0.000 2.479 277 D HA 0.111 4.768 4.640 0.029 0.000 0.218 277 D C -0.012 176.445 176.300 0.262 0.000 1.177 277 D CA -0.011 54.103 54.000 0.191 0.000 0.830 277 D CB -0.473 40.431 40.800 0.173 0.000 1.014 277 D HN 0.171 nan 8.370 nan 0.000 0.503 278 F N -0.880 119.057 119.950 -0.021 0.000 2.686 278 F HA 0.726 5.270 4.527 0.029 0.000 0.311 278 F C -1.531 174.237 175.800 -0.052 0.000 1.128 278 F CA -1.418 56.575 58.000 -0.013 0.000 0.946 278 F CB 1.483 40.480 39.000 -0.005 0.000 1.336 278 F HN -0.186 nan 8.300 nan 0.000 0.457 279 E N 2.318 122.412 120.200 -0.177 0.000 2.234 279 E HA 0.552 4.919 4.350 0.029 0.000 0.266 279 E C -1.728 174.739 176.600 -0.221 0.000 0.877 279 E CA -0.849 55.373 56.400 -0.296 0.000 0.758 279 E CB 1.893 31.531 29.700 -0.103 0.000 1.170 279 E HN 0.842 nan 8.360 nan 0.000 0.415 280 L N 3.222 124.258 121.223 -0.313 0.000 2.380 280 L HA 0.219 4.577 4.340 0.029 0.000 0.273 280 L C 0.681 177.542 176.870 -0.015 0.000 1.138 280 L CA -0.333 54.406 54.840 -0.167 0.000 0.832 280 L CB 1.051 43.026 42.059 -0.138 0.000 1.124 280 L HN 0.609 nan 8.230 nan 0.000 0.454 281 S N 0.771 116.521 115.700 0.084 0.000 2.608 281 S HA 0.033 4.521 4.470 0.029 0.000 0.261 281 S C 1.240 175.858 174.600 0.031 0.000 1.314 281 S CA -0.124 58.114 58.200 0.064 0.000 0.992 281 S CB 1.433 64.685 63.200 0.086 0.000 0.935 281 S HN 0.664 nan 8.310 nan 0.000 0.564 282 S N 0.014 115.726 115.700 0.019 0.000 2.374 282 S HA -0.254 4.234 4.470 0.029 0.000 0.227 282 S C 1.958 176.565 174.600 0.012 0.000 1.037 282 S CA 1.931 60.137 58.200 0.010 0.000 1.024 282 S CB -0.747 62.455 63.200 0.004 0.000 0.861 282 S HN 0.821 nan 8.310 nan 0.000 0.456 283 Q N 0.013 119.823 119.800 0.016 0.000 2.079 283 Q HA -0.141 4.216 4.340 0.029 0.000 0.200 283 Q C 1.501 177.501 176.000 0.000 0.000 0.974 283 Q CA 1.759 57.568 55.803 0.008 0.000 0.840 283 Q CB -0.193 28.555 28.738 0.016 0.000 0.898 283 Q HN 0.526 nan 8.270 nan 0.000 0.430 284 D N -0.018 120.397 120.400 0.026 0.000 2.123 284 D HA -0.185 4.473 4.640 0.029 0.000 0.196 284 D C 1.901 178.178 176.300 -0.040 0.000 0.992 284 D CA 1.175 55.184 54.000 0.016 0.000 0.833 284 D CB -0.064 40.780 40.800 0.073 0.000 0.954 284 D HN 0.332 nan 8.370 nan 0.000 0.455 285 M N 0.381 119.987 119.600 0.010 0.000 2.132 285 M HA -0.085 4.412 4.480 0.029 0.000 0.263 285 M C 2.238 178.560 176.300 0.037 0.000 1.065 285 M CA 1.132 56.477 55.300 0.076 0.000 1.122 285 M CB -1.299 31.362 32.600 0.101 0.000 1.365 285 M HN -0.061 nan 8.290 nan 0.000 0.411 286 T N 0.490 115.039 114.554 -0.009 0.000 2.833 286 T HA -0.098 4.269 4.350 0.029 0.000 0.269 286 T C 1.831 176.453 174.700 -0.129 0.000 1.054 286 T CA 1.766 63.843 62.100 -0.039 0.000 1.135 286 T CB -0.254 68.598 68.868 -0.026 0.000 0.869 286 T HN 0.406 nan 8.240 nan 0.000 0.466 287 T N 2.365 116.814 114.554 -0.176 0.000 2.737 287 T HA 0.006 4.374 4.350 0.029 0.000 0.265 287 T C 1.855 176.104 174.700 -0.751 0.000 1.038 287 T CA 0.574 62.483 62.100 -0.318 0.000 1.144 287 T CB -0.303 68.457 68.868 -0.181 0.000 0.866 287 T HN 0.072 nan 8.240 nan 0.000 0.434 288 L N 0.978 121.818 121.223 -0.638 0.000 2.012 288 L HA 0.034 4.392 4.340 0.029 0.000 0.210 288 L C 2.362 178.858 176.870 -0.623 0.000 1.073 288 L CA 1.476 55.792 54.840 -0.874 0.000 0.748 288 L CB -1.373 40.013 42.059 -1.121 0.000 0.891 288 L HN 0.301 nan 8.230 nan 0.000 0.431 289 L N -0.565 120.523 121.223 -0.226 0.000 2.127 289 L HA -0.225 4.133 4.340 0.029 0.000 0.211 289 L C 2.548 179.382 176.870 -0.060 0.000 1.089 289 L CA 1.409 56.263 54.840 0.024 0.000 0.757 289 L CB -0.588 41.524 42.059 0.088 0.000 0.899 289 L HN 0.427 nan 8.230 nan 0.000 0.434 290 S N -1.258 114.315 115.700 -0.211 0.000 2.474 290 S HA -0.164 4.324 4.470 0.029 0.000 0.235 290 S C 1.593 176.255 174.600 0.102 0.000 0.997 290 S CA 0.554 58.707 58.200 -0.078 0.000 0.949 290 S CB -0.476 62.668 63.200 -0.094 0.000 0.766 290 S HN 0.393 nan 8.310 nan 0.000 0.517 291 Y N 2.020 122.373 120.300 0.089 0.000 2.529 291 Y HA 0.370 4.938 4.550 0.029 0.000 0.290 291 Y C 0.956 177.006 175.900 0.250 0.000 1.177 291 Y CA -1.655 56.542 58.100 0.162 0.000 1.305 291 Y CB -1.688 36.882 38.460 0.185 0.000 1.047 291 Y HN 0.322 nan 8.280 nan 0.000 0.522 292 N N 2.336 121.227 118.700 0.318 0.000 2.292 292 N HA -0.099 4.659 4.740 0.029 0.000 0.258 292 N C 0.852 176.499 175.510 0.229 0.000 1.261 292 N CA 0.402 53.618 53.050 0.277 0.000 0.845 292 N CB 0.379 38.969 38.487 0.172 0.000 1.064 292 N HN 0.440 nan 8.380 nan 0.000 0.471 293 R N 1.422 122.071 120.500 0.248 0.000 2.549 293 R HA 0.257 4.615 4.340 0.029 0.000 0.399 293 R C -0.402 176.025 176.300 0.210 0.000 0.964 293 R CA -0.571 55.633 56.100 0.173 0.000 1.173 293 R CB -0.428 29.915 30.300 0.072 0.000 1.535 293 R HN 0.413 nan 8.270 nan 0.000 0.551 294 N N 0.882 119.714 118.700 0.220 0.000 2.727 294 N HA -0.216 4.542 4.740 0.029 0.000 0.249 294 N C -1.358 174.301 175.510 0.249 0.000 1.048 294 N CA 1.357 54.516 53.050 0.182 0.000 0.714 294 N CB -1.038 37.525 38.487 0.125 0.000 0.959 294 N HN 0.516 nan 8.380 nan 0.000 0.544 295 W N 1.677 123.077 121.300 0.167 0.000 2.342 295 W HA 0.350 5.029 4.660 0.032 0.000 0.310 295 W C 0.414 177.106 176.519 0.288 0.000 1.128 295 W CA -0.661 56.809 57.345 0.209 0.000 1.322 295 W CB 0.454 30.046 29.460 0.219 0.000 1.251 295 W HN -0.012 nan 8.180 nan 0.000 0.439 296 R N 5.072 125.368 120.500 -0.341 0.000 2.295 296 R HA 0.291 4.648 4.340 0.029 0.000 0.324 296 R C 0.440 176.441 176.300 -0.498 0.000 0.968 296 R CA -0.375 55.537 56.100 -0.313 0.000 0.837 296 R CB 1.518 31.695 30.300 -0.205 0.000 1.133 296 R HN 0.549 nan 8.270 nan 0.000 0.450 297 V N 2.549 122.258 119.914 -0.341 0.000 2.379 297 V HA -0.132 4.005 4.120 0.029 0.000 0.245 297 V C 0.480 176.837 176.094 0.439 0.000 1.044 297 V CA 1.159 63.445 62.300 -0.024 0.000 1.036 297 V CB 0.217 32.108 31.823 0.113 0.000 0.664 297 V HN 0.749 nan 8.190 nan 0.000 0.453 298 C N 1.041 120.599 119.300 0.431 0.000 2.317 298 C HA 0.731 5.209 4.460 0.029 0.000 0.306 298 C C 1.115 176.434 174.990 0.549 0.000 1.087 298 C CA -0.408 58.964 59.018 0.589 0.000 1.529 298 C CB -0.206 27.958 27.740 0.707 0.000 1.880 298 C HN 0.491 nan 8.230 nan 0.000 0.417 299 A N 2.242 125.291 122.820 0.382 0.000 2.503 299 A HA 0.442 4.780 4.320 0.029 0.000 0.263 299 A C 0.809 178.663 177.584 0.449 0.000 1.258 299 A CA -0.158 52.178 52.037 0.498 0.000 0.936 299 A CB -0.159 19.019 19.000 0.297 0.000 1.070 299 A HN 0.980 nan 8.150 nan 0.000 0.522 300 L N -0.657 120.689 121.223 0.205 0.000 3.762 300 L HA -0.202 4.155 4.340 0.029 0.000 0.460 300 L C 0.713 177.614 176.870 0.051 0.000 1.255 300 L CA 0.411 55.237 54.840 -0.024 0.000 0.783 300 L CB -1.499 40.303 42.059 -0.428 0.000 1.600 300 L HN 0.518 nan 8.230 nan 0.000 0.862 301 L N -0.585 120.606 121.223 -0.054 0.000 2.551 301 L HA -0.051 4.306 4.340 0.029 0.000 0.228 301 L C 2.037 178.838 176.870 -0.115 0.000 1.153 301 L CA 0.313 55.107 54.840 -0.076 0.000 0.851 301 L CB -0.400 41.579 42.059 -0.132 0.000 0.959 301 L HN 0.417 nan 8.230 nan 0.000 0.451 302 R N -0.406 120.029 120.500 -0.109 0.000 2.313 302 R HA 0.018 4.375 4.340 0.029 0.000 0.199 302 R C 0.144 176.398 176.300 -0.077 0.000 0.958 302 R CA 0.489 56.528 56.100 -0.101 0.000 1.047 302 R CB -0.220 30.003 30.300 -0.128 0.000 0.955 302 R HN 0.156 nan 8.270 nan 0.000 0.481 303 D N -0.527 119.831 120.400 -0.070 0.000 2.940 303 D HA 0.004 4.662 4.640 0.029 0.000 0.366 303 D C 0.740 176.939 176.300 -0.169 0.000 1.446 303 D CA 0.078 54.029 54.000 -0.081 0.000 0.780 303 D CB 0.340 41.120 40.800 -0.034 0.000 1.206 303 D HN 0.052 nan 8.370 nan 0.000 0.454 304 T N -3.193 111.119 114.554 -0.403 0.000 3.098 304 T HA -0.128 4.240 4.350 0.029 0.000 0.266 304 T C 1.731 176.237 174.700 -0.323 0.000 1.145 304 T CA 1.178 62.772 62.100 -0.844 0.000 1.092 304 T CB -0.175 68.334 68.868 -0.597 0.000 0.908 304 T HN 0.075 nan 8.240 nan 0.000 0.526 305 S N -0.280 115.336 115.700 -0.139 0.000 2.527 305 S HA 0.020 4.508 4.470 0.029 0.000 0.222 305 S C 0.883 175.497 174.600 0.023 0.000 0.985 305 S CA -0.532 57.641 58.200 -0.045 0.000 0.921 305 S CB -0.778 62.377 63.200 -0.074 0.000 0.772 305 S HN 0.664 nan 8.310 nan 0.000 0.529 306 H N 3.218 122.271 119.070 -0.028 0.000 2.897 306 H HA 0.093 4.664 4.556 0.023 0.000 0.347 306 H C 1.354 176.710 175.328 0.047 0.000 1.068 306 H CA 1.103 57.157 56.048 0.011 0.000 1.426 306 H CB 0.995 30.777 29.762 0.033 0.000 1.410 306 H HN 0.482 nan 8.280 nan 0.000 0.597 307 K N 2.675 123.125 120.400 0.084 0.000 2.103 307 K HA -0.122 4.216 4.320 0.029 0.000 0.207 307 K C 0.519 177.203 176.600 0.140 0.000 1.048 307 K CA 1.804 58.147 56.287 0.092 0.000 0.930 307 K CB 0.269 32.774 32.500 0.009 0.000 0.716 307 K HN 0.407 nan 8.250 nan 0.000 0.444 308 D N -0.000 120.522 120.400 0.204 0.000 2.328 308 D HA -0.032 4.626 4.640 0.029 0.000 0.221 308 D C -0.453 175.795 176.300 -0.087 0.000 1.072 308 D CA -0.083 53.932 54.000 0.026 0.000 0.850 308 D CB -0.294 40.497 40.800 -0.016 0.000 0.922 308 D HN 0.185 nan 8.370 nan 0.000 0.516 309 Y N 3.220 123.447 120.300 -0.122 0.000 2.721 309 Y HA -0.005 4.560 4.550 0.026 0.000 0.329 309 Y C -1.269 174.371 175.900 -0.433 0.000 1.211 309 Y CA -1.153 56.762 58.100 -0.307 0.000 1.512 309 Y CB 0.983 39.260 38.460 -0.305 0.000 1.249 309 Y HN -0.061 nan 8.280 nan 0.000 0.549 310 P HA -0.041 nan 4.420 nan 0.000 0.235 310 P C 0.014 176.962 177.300 -0.586 0.000 1.177 310 P CA 0.971 63.572 63.100 -0.832 0.000 0.785 310 P CB 0.242 31.370 31.700 -0.954 0.000 0.885 311 F N -1.080 118.495 119.950 -0.624 0.000 2.684 311 F HA 0.240 4.788 4.527 0.035 0.000 0.298 311 F C 1.916 177.762 175.800 0.077 0.000 1.120 311 F CA -0.700 57.185 58.000 -0.192 0.000 1.332 311 F CB -0.943 37.981 39.000 -0.127 0.000 0.986 311 F HN -0.040 nan 8.300 nan 0.000 0.524 312 H N -0.562 118.704 119.070 0.327 0.000 2.403 312 H HA 0.065 4.638 4.556 0.028 0.000 0.298 312 H C 0.852 176.279 175.328 0.166 0.000 1.059 312 H CA 0.592 56.786 56.048 0.243 0.000 1.363 312 H CB 0.064 29.938 29.762 0.187 0.000 1.410 312 H HN 0.143 nan 8.280 nan 0.000 0.528 313 E N 1.671 122.005 120.200 0.224 0.000 2.383 313 E HA -0.054 4.314 4.350 0.029 0.000 0.264 313 E C 1.350 178.065 176.600 0.192 0.000 1.050 313 E CA -0.109 56.382 56.400 0.151 0.000 0.896 313 E CB 1.482 31.204 29.700 0.038 0.000 0.982 313 E HN 0.335 nan 8.360 nan 0.000 0.424 314 E N 2.441 122.771 120.200 0.216 0.000 2.097 314 E HA -0.178 4.189 4.350 0.029 0.000 0.196 314 E C 0.354 177.176 176.600 0.370 0.000 1.000 314 E CA 1.460 58.024 56.400 0.273 0.000 0.804 314 E CB 0.113 29.994 29.700 0.303 0.000 0.740 314 E HN 0.402 nan 8.360 nan 0.000 0.454 315 F N 0.000 120.022 119.950 0.121 0.000 2.286 315 F HA 0.000 4.546 4.527 0.032 0.000 0.279 315 F CA 0.000 58.069 58.000 0.116 0.000 1.383 315 F CB 0.000 39.005 39.000 0.009 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574