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 2iou_1_D DATA FIRST_RESID 5 DATA SEQUENCE VQFRGGTTAQ HATFTGAARE ITVDTDKNTV VVHDGATAGG FPLARHDLVK DATA SEQUENCE TAFIKADKSA VAFTRTGNAT ASIKAGTIVE VNGKLVQFTA DTAITMPALT DATA SEQUENCE AGTDYAIYVC DDGTVRADSN FSAPTGYTST TARKVGGFHY APGSNAAAQA DATA SEQUENCE GGNTTAQINE YSLWDIKFRP AALDPRGMTL VAGAFWADIY LLGVNHLTDG DATA SEQUENCE TSKYNVTIAD GSASPKKSTK FGGDGSAAYS DGAWYNFAEV MTHHGKRLPN DATA SEQUENCE YNEFQALAFG TTEATSSGGT DVPTTGVNGT GATSAWNIFT SKWGVVQASG DATA SEQUENCE CLWTWGNEFG GVNGASEYTA NTGGRGSVYA QPAAALFGGA WNGTSLSGSR DATA SEQUENCE AALWYSGPSF SFAFFGARGV CDHLIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.100 176.094 0.010 0.000 1.182 5 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 5 V CB 0.000 31.831 31.823 0.013 0.000 1.184 6 Q N 2.286 122.074 119.800 -0.021 0.000 2.282 6 Q HA 0.762 5.102 4.340 -0.000 0.000 0.260 6 Q C -1.102 174.903 176.000 0.008 0.000 0.964 6 Q CA -0.505 55.344 55.803 0.078 0.000 0.880 6 Q CB 2.637 31.415 28.738 0.067 0.000 1.286 6 Q HN 0.592 nan 8.270 nan 0.000 0.445 7 F N 1.039 121.003 119.950 0.024 0.000 2.385 7 F HA 0.343 4.870 4.527 -0.000 0.000 0.336 7 F C 0.841 176.654 175.800 0.023 0.000 1.100 7 F CA -0.761 57.257 58.000 0.031 0.000 1.116 7 F CB 0.913 39.944 39.000 0.053 0.000 1.166 7 F HN 0.202 nan 8.300 nan 0.000 0.511 8 R N 2.074 122.666 120.500 0.154 0.000 2.216 8 R HA 0.514 4.854 4.340 -0.000 0.000 0.332 8 R C 0.035 176.371 176.300 0.060 0.000 1.056 8 R CA -0.350 55.785 56.100 0.058 0.000 0.901 8 R CB 0.736 31.018 30.300 -0.030 0.000 1.039 8 R HN 0.903 nan 8.270 nan 0.000 0.456 9 G N 0.789 109.624 108.800 0.058 0.000 2.690 9 G HA2 0.612 4.572 3.960 -0.000 0.000 0.291 9 G HA3 0.612 4.572 3.960 -0.000 0.000 0.291 9 G C -0.952 173.968 174.900 0.034 0.000 1.403 9 G CA -0.525 44.612 45.100 0.062 0.000 0.864 9 G HN 0.607 nan 8.290 nan 0.000 0.480 10 G N -1.205 107.610 108.800 0.024 0.000 3.217 10 G HA2 0.741 4.701 3.960 -0.000 0.000 0.213 10 G HA3 0.741 4.701 3.960 -0.000 0.000 0.213 10 G C 0.381 175.408 174.900 0.212 0.000 1.294 10 G CA 0.415 45.542 45.100 0.046 0.000 0.987 10 G HN 1.216 nan 8.290 nan 0.000 0.584 11 T N -2.568 112.074 114.554 0.147 0.000 2.766 11 T HA 0.307 4.657 4.350 -0.000 0.000 0.295 11 T C 1.474 176.316 174.700 0.237 0.000 1.024 11 T CA 0.760 62.950 62.100 0.149 0.000 1.018 11 T CB 0.788 69.703 68.868 0.078 0.000 1.002 11 T HN 0.274 nan 8.240 nan 0.000 0.532 12 T N 1.287 115.919 114.554 0.129 0.000 2.708 12 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 12 T C 2.436 177.212 174.700 0.126 0.000 1.037 12 T CA 1.377 63.536 62.100 0.098 0.000 1.146 12 T CB -0.959 67.927 68.868 0.030 0.000 0.865 12 T HN 0.796 nan 8.240 nan 0.000 0.435 13 A N 2.551 125.425 122.820 0.089 0.000 1.884 13 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 13 A C 2.388 180.023 177.584 0.086 0.000 1.197 13 A CA 2.300 54.379 52.037 0.070 0.000 0.637 13 A CB -0.838 18.191 19.000 0.047 0.000 0.827 13 A HN 0.757 nan 8.150 nan 0.000 0.450 14 Q N -1.674 118.179 119.800 0.088 0.000 2.083 14 Q HA -0.228 4.112 4.340 -0.000 0.000 0.198 14 Q C 1.867 177.934 176.000 0.112 0.000 0.969 14 Q CA 1.699 57.539 55.803 0.062 0.000 0.838 14 Q CB -0.752 27.983 28.738 -0.004 0.000 0.900 14 Q HN 0.779 nan 8.270 nan 0.000 0.436 15 H N 1.530 120.667 119.070 0.110 0.000 2.437 15 H HA -0.163 4.393 4.556 -0.000 0.000 0.296 15 H C 2.201 177.624 175.328 0.159 0.000 1.121 15 H CA 2.012 58.178 56.048 0.196 0.000 1.255 15 H CB -0.159 29.695 29.762 0.154 0.000 1.366 15 H HN 0.533 nan 8.280 nan 0.000 0.512 16 A N -0.316 122.626 122.820 0.203 0.000 1.940 16 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 16 A C 2.423 180.059 177.584 0.085 0.000 1.176 16 A CA 2.223 54.326 52.037 0.110 0.000 0.631 16 A CB -0.742 18.301 19.000 0.071 0.000 0.814 16 A HN 0.609 nan 8.150 nan 0.000 0.446 17 T N -4.356 110.259 114.554 0.103 0.000 3.037 17 T HA 0.236 4.586 4.350 -0.000 0.000 0.251 17 T C 0.434 175.204 174.700 0.117 0.000 1.079 17 T CA -0.070 62.079 62.100 0.082 0.000 1.067 17 T CB -0.305 68.602 68.868 0.065 0.000 0.948 17 T HN 0.224 nan 8.240 nan 0.000 0.496 18 F N 3.884 123.832 119.950 -0.003 0.000 2.506 18 F HA 0.453 4.980 4.527 -0.000 0.000 0.371 18 F C -0.388 175.423 175.800 0.018 0.000 1.078 18 F CA -0.645 57.339 58.000 -0.026 0.000 1.195 18 F CB 0.467 39.408 39.000 -0.098 0.000 1.099 18 F HN -0.117 nan 8.300 nan 0.000 0.548 19 T N 6.517 120.695 114.554 -0.627 0.000 2.770 19 T HA 0.498 4.848 4.350 -0.000 0.000 0.297 19 T C 0.587 174.549 174.700 -1.230 0.000 0.997 19 T CA -0.296 61.399 62.100 -0.675 0.000 0.949 19 T CB 0.663 69.367 68.868 -0.274 0.000 0.941 19 T HN 0.913 nan 8.240 nan 0.000 0.457 20 G N 1.974 109.888 108.800 -1.476 0.000 2.651 20 G HA2 0.549 4.509 3.960 -0.000 0.000 0.260 20 G HA3 0.549 4.509 3.960 -0.000 0.000 0.260 20 G C 0.041 174.737 174.900 -0.341 0.000 1.216 20 G CA -0.671 43.746 45.100 -1.137 0.000 0.913 20 G HN 0.926 nan 8.290 nan 0.000 0.535 21 A N -0.543 122.201 122.820 -0.127 0.000 2.286 21 A HA 0.702 5.022 4.320 -0.000 0.000 0.286 21 A C 0.916 178.533 177.584 0.054 0.000 1.097 21 A CA 0.209 52.238 52.037 -0.013 0.000 0.821 21 A CB 0.256 19.269 19.000 0.021 0.000 1.076 21 A HN 1.974 nan 8.150 nan 0.000 0.490 22 A N 1.268 124.123 122.820 0.058 0.000 2.584 22 A HA 0.364 4.684 4.320 -0.000 0.000 0.239 22 A C 1.114 178.750 177.584 0.088 0.000 1.043 22 A CA 0.732 52.816 52.037 0.078 0.000 0.756 22 A CB -0.509 18.522 19.000 0.052 0.000 0.963 22 A HN 1.298 nan 8.150 nan 0.000 0.511 23 R N -0.233 120.331 120.500 0.106 0.000 3.989 23 R HA -0.177 4.163 4.340 -0.000 0.000 0.377 23 R C 0.176 176.559 176.300 0.139 0.000 1.158 23 R CA 1.449 57.611 56.100 0.104 0.000 1.035 23 R CB -1.866 28.476 30.300 0.070 0.000 1.557 23 R HN 0.912 nan 8.270 nan 0.000 0.551 24 E N 1.419 121.726 120.200 0.178 0.000 2.301 24 E HA 0.425 4.775 4.350 -0.000 0.000 0.275 24 E C -0.507 176.299 176.600 0.344 0.000 1.030 24 E CA -0.375 56.152 56.400 0.211 0.000 0.852 24 E CB 0.737 30.522 29.700 0.142 0.000 1.060 24 E HN 0.181 nan 8.360 nan 0.000 0.401 25 I N 3.616 124.381 120.570 0.324 0.000 2.418 25 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 25 I C 0.080 176.413 176.117 0.361 0.000 1.008 25 I CA -0.447 61.047 61.300 0.324 0.000 1.104 25 I CB 1.916 40.028 38.000 0.186 0.000 1.264 25 I HN 0.548 nan 8.210 nan 0.000 0.438 26 T N 2.878 117.688 114.554 0.426 0.000 2.940 26 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 26 T C -0.508 174.356 174.700 0.274 0.000 1.045 26 T CA -0.776 61.568 62.100 0.406 0.000 1.018 26 T CB 2.072 71.296 68.868 0.594 0.000 1.151 26 T HN 0.143 nan 8.240 nan 0.000 0.529 27 V N 1.764 121.825 119.914 0.245 0.000 2.435 27 V HA 0.401 4.521 4.120 -0.000 0.000 0.290 27 V C -0.250 175.956 176.094 0.188 0.000 1.030 27 V CA -0.732 61.650 62.300 0.138 0.000 0.881 27 V CB 1.530 33.410 31.823 0.094 0.000 0.983 27 V HN 1.010 nan 8.190 nan 0.000 0.445 28 D N 3.084 123.485 120.400 0.001 0.000 2.313 28 D HA 0.186 4.826 4.640 -0.000 0.000 0.239 28 D C 0.974 177.283 176.300 0.014 0.000 1.142 28 D CA -0.112 53.841 54.000 -0.078 0.000 0.847 28 D CB 2.007 42.639 40.800 -0.281 0.000 1.082 28 D HN 0.591 nan 8.370 nan 0.000 0.480 29 T N 2.607 117.203 114.554 0.069 0.000 2.985 29 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 29 T C 0.926 175.645 174.700 0.031 0.000 1.076 29 T CA 0.600 62.732 62.100 0.053 0.000 1.135 29 T CB 0.264 69.171 68.868 0.065 0.000 0.890 29 T HN 0.407 nan 8.240 nan 0.000 0.480 30 D N 1.769 122.184 120.400 0.026 0.000 2.106 30 D HA 0.023 4.663 4.640 -0.000 0.000 0.203 30 D C 2.100 178.401 176.300 0.001 0.000 0.977 30 D CA 0.906 54.915 54.000 0.015 0.000 0.844 30 D CB -0.186 40.624 40.800 0.017 0.000 1.002 30 D HN 0.280 nan 8.370 nan 0.000 0.461 31 K N 0.340 120.730 120.400 -0.016 0.000 2.280 31 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 31 K C 0.049 176.639 176.600 -0.016 0.000 1.047 31 K CA 0.320 56.593 56.287 -0.024 0.000 0.942 31 K CB -0.264 32.205 32.500 -0.051 0.000 0.739 31 K HN 0.188 nan 8.250 nan 0.000 0.457 32 N N 0.533 119.226 118.700 -0.011 0.000 2.727 32 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 32 N C -0.649 174.853 175.510 -0.013 0.000 1.048 32 N CA 0.573 53.620 53.050 -0.004 0.000 0.714 32 N CB -0.494 37.995 38.487 0.005 0.000 0.959 32 N HN 0.178 nan 8.380 nan 0.000 0.544 33 T N -1.262 113.275 114.554 -0.029 0.000 2.864 33 T HA 0.601 4.951 4.350 -0.000 0.000 0.289 33 T C -0.363 174.309 174.700 -0.047 0.000 1.082 33 T CA -0.575 61.504 62.100 -0.036 0.000 1.009 33 T CB 1.646 70.492 68.868 -0.038 0.000 1.234 33 T HN -0.085 nan 8.240 nan 0.000 0.526 34 V N 2.297 122.183 119.914 -0.047 0.000 2.644 34 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 34 V C -0.302 175.770 176.094 -0.037 0.000 1.053 34 V CA -0.340 61.934 62.300 -0.043 0.000 0.987 34 V CB 1.612 33.399 31.823 -0.060 0.000 1.006 34 V HN 0.681 nan 8.190 nan 0.000 0.472 35 V N 5.001 124.912 119.914 -0.004 0.000 2.487 35 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 35 V C -0.202 175.858 176.094 -0.056 0.000 1.028 35 V CA -0.641 61.625 62.300 -0.057 0.000 0.860 35 V CB 1.880 33.637 31.823 -0.110 0.000 0.991 35 V HN 0.564 nan 8.190 nan 0.000 0.427 36 V N 4.951 124.816 119.914 -0.081 0.000 2.539 36 V HA 0.516 4.636 4.120 -0.000 0.000 0.292 36 V C -0.137 175.907 176.094 -0.085 0.000 1.045 36 V CA -0.454 61.853 62.300 0.012 0.000 0.945 36 V CB 1.346 33.211 31.823 0.070 0.000 0.993 36 V HN 0.858 nan 8.190 nan 0.000 0.464 37 H N 3.169 122.360 119.070 0.201 0.000 2.737 37 H HA 0.452 5.008 4.556 -0.000 0.000 0.358 37 H C -0.681 174.751 175.328 0.173 0.000 1.187 37 H CA -0.618 55.538 56.048 0.180 0.000 1.221 37 H CB 2.436 32.220 29.762 0.037 0.000 1.799 37 H HN 0.799 nan 8.280 nan 0.000 0.568 38 D N -1.350 119.229 120.400 0.298 0.000 2.539 38 D HA 0.109 4.749 4.640 -0.000 0.000 0.232 38 D C 1.381 177.749 176.300 0.115 0.000 1.256 38 D CA 0.276 54.389 54.000 0.189 0.000 0.810 38 D CB 0.245 41.181 40.800 0.227 0.000 1.090 38 D HN 0.930 nan 8.370 nan 0.000 0.519 39 G N 0.145 108.996 108.800 0.085 0.000 2.175 39 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 39 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 39 G C 0.955 175.861 174.900 0.010 0.000 0.979 39 G CA 0.736 45.847 45.100 0.018 0.000 0.663 39 G HN 0.904 nan 8.290 nan 0.000 0.533 40 A N -1.568 121.275 122.820 0.039 0.000 1.964 40 A HA 0.599 4.919 4.320 -0.000 0.000 0.198 40 A C 1.112 178.700 177.584 0.007 0.000 1.599 40 A CA 1.696 53.751 52.037 0.030 0.000 0.968 40 A CB 0.340 19.375 19.000 0.058 0.000 1.029 40 A HN 0.796 nan 8.150 nan 0.000 0.508 41 T N 1.940 116.502 114.554 0.014 0.000 2.771 41 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 41 T C 0.237 174.855 174.700 -0.137 0.000 0.954 41 T CA 0.143 62.198 62.100 -0.074 0.000 1.045 41 T CB 1.306 70.074 68.868 -0.165 0.000 0.917 41 T HN 0.633 nan 8.240 nan 0.000 0.484 42 A N 2.406 125.158 122.820 -0.114 0.000 2.540 42 A HA 0.507 4.827 4.320 -0.000 0.000 0.239 42 A C 1.653 179.164 177.584 -0.122 0.000 1.061 42 A CA 0.394 52.373 52.037 -0.097 0.000 0.758 42 A CB -0.898 18.070 19.000 -0.052 0.000 0.991 42 A HN 1.637 nan 8.150 nan 0.000 0.502 43 G N 1.366 110.138 108.800 -0.046 0.000 2.363 43 G HA2 0.132 4.092 3.960 -0.000 0.000 0.238 43 G HA3 0.132 4.092 3.960 -0.000 0.000 0.238 43 G C 1.774 176.597 174.900 -0.128 0.000 1.062 43 G CA 0.886 45.973 45.100 -0.021 0.000 0.629 43 G HN 3.088 nan 8.290 nan 0.000 0.514 44 G N -0.690 107.901 108.800 -0.347 0.000 2.525 44 G HA2 0.134 4.094 3.960 -0.000 0.000 0.248 44 G HA3 0.134 4.094 3.960 -0.000 0.000 0.248 44 G C -0.184 174.156 174.900 -0.932 0.000 1.238 44 G CA 0.243 44.970 45.100 -0.622 0.000 0.926 44 G HN 1.444 nan 8.290 nan 0.000 0.574 45 F N 1.470 121.281 119.950 -0.231 0.000 2.824 45 F HA 0.494 5.021 4.527 -0.000 0.000 0.375 45 F C -2.156 173.566 175.800 -0.131 0.000 1.190 45 F CA -1.463 56.456 58.000 -0.136 0.000 1.180 45 F CB 2.100 41.041 39.000 -0.100 0.000 1.477 45 F HN 0.191 nan 8.300 nan 0.000 0.542 46 P HA 0.133 nan 4.420 nan 0.000 0.268 46 P C -0.164 177.135 177.300 -0.001 0.000 1.205 46 P CA 0.077 63.149 63.100 -0.046 0.000 0.771 46 P CB 0.924 32.577 31.700 -0.080 0.000 0.858 47 L N 1.371 122.587 121.223 -0.012 0.000 2.431 47 L HA 0.620 4.960 4.340 -0.000 0.000 0.260 47 L C 0.759 177.625 176.870 -0.007 0.000 1.098 47 L CA -1.183 53.656 54.840 -0.002 0.000 0.800 47 L CB 0.804 42.860 42.059 -0.005 0.000 1.210 47 L HN 0.333 nan 8.230 nan 0.000 0.465 48 A N 1.441 124.261 122.820 0.000 0.000 2.328 48 A HA 0.455 4.775 4.320 -0.000 0.000 0.284 48 A C -0.034 177.556 177.584 0.010 0.000 1.160 48 A CA -0.474 51.563 52.037 -0.000 0.000 0.818 48 A CB 0.321 19.319 19.000 -0.004 0.000 1.087 48 A HN 0.732 nan 8.150 nan 0.000 0.504 49 R N 0.538 121.043 120.500 0.009 0.000 2.641 49 R HA 0.093 4.433 4.340 -0.000 0.000 0.269 49 R C 1.045 177.374 176.300 0.048 0.000 1.074 49 R CA -0.427 55.693 56.100 0.032 0.000 1.133 49 R CB 0.356 30.670 30.300 0.024 0.000 1.029 49 R HN 0.953 nan 8.270 nan 0.000 0.488 50 H N 1.802 120.873 119.070 0.002 0.000 2.457 50 H HA -0.117 4.439 4.556 -0.000 0.000 0.294 50 H C 0.452 175.788 175.328 0.013 0.000 1.064 50 H CA 1.427 57.479 56.048 0.007 0.000 1.330 50 H CB 0.512 30.279 29.762 0.008 0.000 1.395 50 H HN 0.580 nan 8.280 nan 0.000 0.541 51 D N 0.877 121.304 120.400 0.045 0.000 2.182 51 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 51 D C 2.087 178.353 176.300 -0.057 0.000 0.986 51 D CA 0.598 54.604 54.000 0.010 0.000 0.847 51 D CB -0.101 40.721 40.800 0.036 0.000 0.942 51 D HN 0.438 nan 8.370 nan 0.000 0.467 52 L N 0.681 121.865 121.223 -0.066 0.000 2.599 52 L HA 0.007 4.347 4.340 -0.000 0.000 0.230 52 L C 1.655 178.471 176.870 -0.090 0.000 1.141 52 L CA 0.197 55.002 54.840 -0.058 0.000 0.877 52 L CB 0.116 42.155 42.059 -0.034 0.000 1.009 52 L HN -0.015 nan 8.230 nan 0.000 0.447 53 V N -5.167 114.637 119.914 -0.183 0.000 3.346 53 V HA 0.187 4.307 4.120 -0.000 0.000 0.309 53 V C 0.916 176.888 176.094 -0.204 0.000 1.457 53 V CA -0.537 61.649 62.300 -0.191 0.000 1.069 53 V CB -0.143 31.549 31.823 -0.219 0.000 0.944 53 V HN 0.122 nan 8.190 nan 0.000 0.449 54 K N 2.396 122.683 120.400 -0.189 0.000 2.511 54 K HA 0.144 4.464 4.320 -0.000 0.000 0.280 54 K C 1.303 177.898 176.600 -0.008 0.000 1.008 54 K CA 1.428 57.669 56.287 -0.077 0.000 1.050 54 K CB 0.236 32.730 32.500 -0.011 0.000 0.889 54 K HN 0.929 nan 8.250 nan 0.000 0.484 55 T N -1.202 113.375 114.554 0.038 0.000 5.888 55 T HA -0.247 4.103 4.350 -0.000 0.000 0.275 55 T C 0.201 174.958 174.700 0.094 0.000 2.123 55 T CA 0.635 62.775 62.100 0.066 0.000 3.523 55 T CB -2.090 66.807 68.868 0.049 0.000 1.240 55 T HN 0.779 nan 8.240 nan 0.000 1.133 56 A N 0.510 123.378 122.820 0.081 0.000 2.536 56 A HA 0.581 4.901 4.320 -0.000 0.000 0.234 56 A C -0.043 177.686 177.584 0.240 0.000 1.076 56 A CA 0.569 52.674 52.037 0.114 0.000 0.769 56 A CB 0.014 19.044 19.000 0.050 0.000 1.020 56 A HN 1.562 nan 8.150 nan 0.000 0.508 57 F N 1.438 121.403 119.950 0.025 0.000 3.483 57 F HA 0.447 4.974 4.527 0.000 0.000 0.393 57 F C -1.355 174.458 175.800 0.022 0.000 1.240 57 F CA -0.624 57.395 58.000 0.031 0.000 1.320 57 F CB 0.636 39.661 39.000 0.041 0.000 1.965 57 F HN 0.343 nan 8.300 nan 0.000 0.715 58 I N 5.338 125.755 120.570 -0.255 0.000 2.321 58 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 58 I C -0.203 175.698 176.117 -0.360 0.000 0.998 58 I CA -0.235 60.934 61.300 -0.218 0.000 1.227 58 I CB 1.362 39.297 38.000 -0.107 0.000 1.368 58 I HN 0.318 nan 8.210 nan 0.000 0.466 59 K N 4.113 124.336 120.400 -0.296 0.000 2.123 59 K HA 0.585 4.905 4.320 -0.000 0.000 0.259 59 K C 0.819 177.326 176.600 -0.155 0.000 0.960 59 K CA -0.562 55.559 56.287 -0.277 0.000 0.872 59 K CB 1.907 34.267 32.500 -0.234 0.000 1.079 59 K HN 0.691 nan 8.250 nan 0.000 0.440 60 A N 1.648 124.384 122.820 -0.139 0.000 1.972 60 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 60 A C 0.520 178.060 177.584 -0.073 0.000 1.169 60 A CA 1.502 53.485 52.037 -0.090 0.000 0.635 60 A CB -0.035 18.918 19.000 -0.079 0.000 0.810 60 A HN 0.688 nan 8.150 nan 0.000 0.446 61 D N -1.314 119.033 120.400 -0.088 0.000 2.505 61 D HA 0.321 4.961 4.640 -0.000 0.000 0.250 61 D C 0.500 176.765 176.300 -0.057 0.000 1.164 61 D CA -0.470 53.491 54.000 -0.065 0.000 0.870 61 D CB 1.019 41.775 40.800 -0.074 0.000 1.160 61 D HN -0.097 nan 8.370 nan 0.000 0.549 62 K N 1.095 121.490 120.400 -0.008 0.000 2.228 62 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 62 K C 1.496 178.159 176.600 0.105 0.000 1.051 62 K CA 0.545 56.857 56.287 0.042 0.000 0.960 62 K CB 0.006 32.541 32.500 0.057 0.000 0.743 62 K HN 0.431 nan 8.250 nan 0.000 0.458 63 S N -0.391 115.362 115.700 0.089 0.000 2.575 63 S HA 0.319 4.789 4.470 -0.000 0.000 0.215 63 S C 0.658 175.346 174.600 0.146 0.000 0.966 63 S CA -0.361 57.949 58.200 0.183 0.000 0.911 63 S CB 0.181 63.465 63.200 0.139 0.000 0.780 63 S HN 0.156 nan 8.310 nan 0.000 0.514 64 A N 0.622 123.364 122.820 -0.131 0.000 2.423 64 A HA 0.784 5.104 4.320 -0.000 0.000 0.304 64 A C -0.133 176.944 177.584 -0.844 0.000 1.104 64 A CA -0.719 51.057 52.037 -0.434 0.000 0.757 64 A CB 1.312 20.183 19.000 -0.214 0.000 1.313 64 A HN 0.337 nan 8.150 nan 0.000 0.423 65 V N 0.866 120.108 119.914 -1.119 0.000 3.287 65 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 65 V C 1.615 177.456 176.094 -0.422 0.000 1.103 65 V CA 0.997 62.847 62.300 -0.750 0.000 1.159 65 V CB 1.346 33.017 31.823 -0.254 0.000 1.036 65 V HN 1.423 nan 8.190 nan 0.000 0.487 66 A N 3.833 126.358 122.820 -0.491 0.000 2.119 66 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 66 A C 0.522 177.590 177.584 -0.860 0.000 1.153 66 A CA 0.882 52.438 52.037 -0.802 0.000 0.692 66 A CB -0.370 17.934 19.000 -1.160 0.000 0.799 66 A HN 0.639 nan 8.150 nan 0.000 0.458 67 F N -1.868 118.033 119.950 -0.083 0.000 2.575 67 F HA 0.611 5.138 4.527 -0.000 0.000 0.330 67 F C 0.223 175.961 175.800 -0.104 0.000 1.056 67 F CA -0.814 57.127 58.000 -0.098 0.000 0.964 67 F CB 1.575 40.527 39.000 -0.081 0.000 1.258 67 F HN -0.312 nan 8.300 nan 0.000 0.484 68 T N 0.703 115.311 114.554 0.090 0.000 2.881 68 T HA 0.350 4.700 4.350 -0.000 0.000 0.290 68 T C -0.642 174.031 174.700 -0.044 0.000 1.000 68 T CA -0.787 61.311 62.100 -0.005 0.000 0.978 68 T CB 1.678 70.524 68.868 -0.036 0.000 0.997 68 T HN 0.487 nan 8.240 nan 0.000 0.443 69 R N 1.741 122.196 120.500 -0.075 0.000 2.401 69 R HA 0.282 4.622 4.340 -0.000 0.000 0.299 69 R C 0.962 177.208 176.300 -0.089 0.000 1.064 69 R CA 0.194 56.227 56.100 -0.112 0.000 1.000 69 R CB 0.317 30.547 30.300 -0.118 0.000 0.973 69 R HN 0.867 nan 8.270 nan 0.000 0.438 70 T N 0.009 114.507 114.554 -0.093 0.000 2.971 70 T HA 0.325 4.675 4.350 -0.000 0.000 0.252 70 T C 0.722 175.384 174.700 -0.062 0.000 1.022 70 T CA 0.120 62.178 62.100 -0.070 0.000 0.980 70 T CB 0.930 69.759 68.868 -0.065 0.000 1.044 70 T HN 0.608 nan 8.240 nan 0.000 0.501 71 G N 0.458 109.217 108.800 -0.069 0.000 2.619 71 G HA2 0.398 4.358 3.960 -0.000 0.000 0.305 71 G HA3 0.398 4.358 3.960 -0.000 0.000 0.305 71 G C -0.372 174.502 174.900 -0.043 0.000 1.330 71 G CA -0.618 44.452 45.100 -0.050 0.000 0.789 71 G HN -0.093 nan 8.290 nan 0.000 0.487 72 N N -0.447 118.245 118.700 -0.014 0.000 2.223 72 N HA 0.063 4.803 4.740 -0.000 0.000 0.185 72 N C 1.396 176.953 175.510 0.079 0.000 1.016 72 N CA 1.723 54.788 53.050 0.025 0.000 0.863 72 N CB 0.137 38.646 38.487 0.036 0.000 0.983 72 N HN 0.699 nan 8.380 nan 0.000 0.429 73 A N -0.949 121.880 122.820 0.015 0.000 2.568 73 A HA 0.291 4.611 4.320 -0.000 0.000 0.287 73 A C -0.101 177.394 177.584 -0.148 0.000 0.967 73 A CA -0.319 51.689 52.037 -0.049 0.000 1.004 73 A CB -0.198 18.775 19.000 -0.044 0.000 1.233 73 A HN 0.168 nan 8.150 nan 0.000 0.513 74 T N -2.285 112.185 114.554 -0.140 0.000 2.893 74 T HA 0.832 5.182 4.350 -0.000 0.000 0.293 74 T C -0.594 173.998 174.700 -0.180 0.000 1.027 74 T CA -0.119 61.891 62.100 -0.149 0.000 0.988 74 T CB 1.837 70.647 68.868 -0.096 0.000 1.043 74 T HN 1.407 nan 8.240 nan 0.000 0.461 75 A N 1.822 124.529 122.820 -0.189 0.000 2.549 75 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 75 A C -0.460 177.051 177.584 -0.121 0.000 1.061 75 A CA -0.876 51.049 52.037 -0.187 0.000 0.690 75 A CB 1.774 20.583 19.000 -0.318 0.000 1.287 75 A HN 0.872 nan 8.150 nan 0.000 0.402 76 S N 0.433 116.091 115.700 -0.071 0.000 2.607 76 S HA 0.668 5.138 4.470 -0.000 0.000 0.303 76 S C -0.446 174.166 174.600 0.020 0.000 1.086 76 S CA -0.429 57.743 58.200 -0.048 0.000 0.995 76 S CB 1.537 64.707 63.200 -0.050 0.000 1.084 76 S HN 0.794 nan 8.310 nan 0.000 0.507 77 I N 2.119 122.657 120.570 -0.053 0.000 2.353 77 I HA 0.314 4.484 4.170 -0.000 0.000 0.293 77 I C -0.258 175.756 176.117 -0.173 0.000 0.992 77 I CA -0.583 60.662 61.300 -0.092 0.000 1.268 77 I CB 0.547 38.352 38.000 -0.325 0.000 1.387 77 I HN 0.494 nan 8.210 nan 0.000 0.478 78 K N 6.179 126.474 120.400 -0.176 0.000 2.436 78 K HA 0.274 4.594 4.320 -0.000 0.000 0.275 78 K C 0.047 176.590 176.600 -0.094 0.000 0.999 78 K CA -0.333 55.875 56.287 -0.132 0.000 0.980 78 K CB 0.617 33.024 32.500 -0.155 0.000 0.919 78 K HN 0.725 nan 8.250 nan 0.000 0.484 79 A N 1.590 124.384 122.820 -0.044 0.000 2.520 79 A HA 0.378 4.698 4.320 -0.000 0.000 0.245 79 A C 1.107 178.681 177.584 -0.017 0.000 1.072 79 A CA 0.720 52.759 52.037 0.003 0.000 0.761 79 A CB -0.396 18.607 19.000 0.004 0.000 1.004 79 A HN 0.937 nan 8.150 nan 0.000 0.499 80 G N 1.834 110.640 108.800 0.010 0.000 2.135 80 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.183 80 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.183 80 G C 0.125 174.990 174.900 -0.057 0.000 1.004 80 G CA 0.140 45.225 45.100 -0.025 0.000 0.677 80 G HN 1.163 nan 8.290 nan 0.000 0.512 81 T N 1.407 115.948 114.554 -0.021 0.000 2.770 81 T HA 0.616 4.966 4.350 -0.000 0.000 0.297 81 T C 0.477 175.165 174.700 -0.020 0.000 0.997 81 T CA -0.148 61.891 62.100 -0.102 0.000 0.949 81 T CB 1.129 69.916 68.868 -0.135 0.000 0.941 81 T HN 0.339 nan 8.240 nan 0.000 0.457 82 I N 3.263 123.759 120.570 -0.124 0.000 2.359 82 I HA 0.510 4.680 4.170 -0.000 0.000 0.294 82 I C -0.432 175.654 176.117 -0.051 0.000 0.987 82 I CA -0.945 60.316 61.300 -0.065 0.000 1.225 82 I CB 1.556 39.519 38.000 -0.061 0.000 1.366 82 I HN 0.234 nan 8.210 nan 0.000 0.466 83 V N 5.328 125.275 119.914 0.055 0.000 2.447 83 V HA 0.229 4.349 4.120 -0.000 0.000 0.292 83 V C 0.037 176.226 176.094 0.157 0.000 1.021 83 V CA -0.747 61.659 62.300 0.177 0.000 0.850 83 V CB 1.619 33.620 31.823 0.297 0.000 1.005 83 V HN 0.662 nan 8.190 nan 0.000 0.426 84 E N 3.254 123.554 120.200 0.166 0.000 2.376 84 E HA 0.353 4.703 4.350 -0.000 0.000 0.266 84 E C -1.084 175.613 176.600 0.161 0.000 1.009 84 E CA 0.321 56.817 56.400 0.159 0.000 0.902 84 E CB 1.636 31.412 29.700 0.128 0.000 0.972 84 E HN 0.589 nan 8.360 nan 0.000 0.439 85 V N 5.711 125.714 119.914 0.149 0.000 2.789 85 V HA 0.199 4.319 4.120 -0.000 0.000 0.300 85 V C -0.361 175.799 176.094 0.111 0.000 1.184 85 V CA -0.501 61.877 62.300 0.130 0.000 0.930 85 V CB 1.581 33.480 31.823 0.126 0.000 1.041 85 V HN 0.888 nan 8.190 nan 0.000 0.430 86 N N 4.422 123.186 118.700 0.106 0.000 2.716 86 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 86 N C 1.102 176.646 175.510 0.057 0.000 1.033 86 N CA 2.118 55.217 53.050 0.082 0.000 0.727 86 N CB -1.085 37.444 38.487 0.071 0.000 0.950 86 N HN 2.349 nan 8.380 nan 0.000 0.541 87 G N -1.816 107.040 108.800 0.093 0.000 2.205 87 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 87 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 87 G C 0.000 174.767 174.900 -0.223 0.000 0.980 87 G CA 0.921 45.990 45.100 -0.051 0.000 0.632 87 G HN 0.624 nan 8.290 nan 0.000 0.533 88 K N -0.209 120.170 120.400 -0.034 0.000 2.156 88 K HA 0.704 5.024 4.320 -0.000 0.000 0.250 88 K C -0.322 176.307 176.600 0.047 0.000 0.955 88 K CA -0.915 55.352 56.287 -0.032 0.000 0.855 88 K CB 2.580 35.072 32.500 -0.014 0.000 1.101 88 K HN 0.180 nan 8.250 nan 0.000 0.434 89 L N 2.127 123.368 121.223 0.030 0.000 2.292 89 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 89 L C -1.219 175.641 176.870 -0.017 0.000 1.065 89 L CA -0.702 54.161 54.840 0.039 0.000 0.806 89 L CB 1.026 43.105 42.059 0.032 0.000 1.175 89 L HN 0.283 nan 8.230 nan 0.000 0.431 90 V N 5.257 125.152 119.914 -0.031 0.000 2.525 90 V HA 0.443 4.563 4.120 -0.000 0.000 0.299 90 V C -0.682 175.280 176.094 -0.220 0.000 1.034 90 V CA -0.486 61.730 62.300 -0.140 0.000 0.863 90 V CB 1.721 33.483 31.823 -0.101 0.000 0.999 90 V HN 0.896 nan 8.190 nan 0.000 0.423 91 Q N 3.573 123.149 119.800 -0.372 0.000 2.421 91 Q HA 0.743 5.083 4.340 -0.000 0.000 0.280 91 Q C -2.013 173.665 176.000 -0.537 0.000 1.085 91 Q CA -0.837 54.770 55.803 -0.326 0.000 0.807 91 Q CB 2.699 31.360 28.738 -0.127 0.000 1.405 91 Q HN 0.462 nan 8.270 nan 0.000 0.419 92 F N 1.331 121.263 119.950 -0.030 0.000 2.382 92 F HA 0.287 4.814 4.527 -0.000 0.000 0.361 92 F C 0.921 176.701 175.800 -0.032 0.000 1.109 92 F CA -0.672 57.314 58.000 -0.023 0.000 1.031 92 F CB 2.064 41.051 39.000 -0.021 0.000 1.234 92 F HN 0.780 nan 8.300 nan 0.000 0.445 93 T N -0.629 113.973 114.554 0.080 0.000 3.113 93 T HA 0.524 4.874 4.350 -0.000 0.000 0.256 93 T C 0.555 175.284 174.700 0.047 0.000 1.131 93 T CA 0.392 62.515 62.100 0.038 0.000 1.074 93 T CB 0.112 68.982 68.868 0.004 0.000 0.944 93 T HN 0.515 nan 8.240 nan 0.000 0.516 94 A N 0.693 123.560 122.820 0.079 0.000 2.587 94 A HA 0.591 4.911 4.320 -0.000 0.000 0.293 94 A C -1.441 176.185 177.584 0.069 0.000 1.087 94 A CA -0.993 51.077 52.037 0.055 0.000 0.692 94 A CB 0.889 19.912 19.000 0.038 0.000 1.291 94 A HN 0.135 nan 8.150 nan 0.000 0.407 95 D N 1.409 121.823 120.400 0.023 0.000 2.571 95 D HA 0.355 4.995 4.640 -0.000 0.000 0.231 95 D C -0.090 176.213 176.300 0.006 0.000 1.133 95 D CA 1.691 55.688 54.000 -0.006 0.000 0.862 95 D CB 0.352 41.139 40.800 -0.022 0.000 1.179 95 D HN 0.381 nan 8.370 nan 0.000 0.474 96 T N 1.246 115.778 114.554 -0.036 0.000 2.928 96 T HA 0.617 4.967 4.350 -0.000 0.000 0.296 96 T C -0.153 174.510 174.700 -0.061 0.000 1.000 96 T CA -0.766 61.325 62.100 -0.016 0.000 0.989 96 T CB 1.583 70.483 68.868 0.053 0.000 1.005 96 T HN 0.407 nan 8.240 nan 0.000 0.442 97 A N 3.498 126.301 122.820 -0.028 0.000 2.531 97 A HA 0.506 4.826 4.320 -0.000 0.000 0.236 97 A C 0.069 177.623 177.584 -0.051 0.000 1.062 97 A CA -0.043 51.968 52.037 -0.043 0.000 0.760 97 A CB -0.352 18.631 19.000 -0.028 0.000 0.995 97 A HN 0.843 nan 8.150 nan 0.000 0.501 98 I N 1.975 122.500 120.570 -0.074 0.000 2.321 98 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 98 I C 0.458 176.537 176.117 -0.063 0.000 0.998 98 I CA -0.130 61.125 61.300 -0.075 0.000 1.227 98 I CB 1.573 39.506 38.000 -0.112 0.000 1.368 98 I HN 0.598 nan 8.210 nan 0.000 0.466 99 T N 7.510 122.043 114.554 -0.035 0.000 2.867 99 T HA 0.212 4.562 4.350 -0.000 0.000 0.297 99 T C 0.214 174.884 174.700 -0.050 0.000 0.989 99 T CA -0.099 61.982 62.100 -0.031 0.000 1.159 99 T CB 0.153 69.019 68.868 -0.002 0.000 0.928 99 T HN 0.288 nan 8.240 nan 0.000 0.538 100 M N 4.665 124.221 119.600 -0.074 0.000 2.537 100 M HA 0.454 4.934 4.480 -0.000 0.000 0.324 100 M C -1.827 174.416 176.300 -0.096 0.000 1.187 100 M CA -2.630 52.601 55.300 -0.115 0.000 0.993 100 M CB 0.825 33.321 32.600 -0.174 0.000 1.666 100 M HN 0.412 nan 8.290 nan 0.000 0.461 101 P HA 0.502 nan 4.420 nan 0.000 0.341 101 P C -1.078 176.164 177.300 -0.097 0.000 1.297 101 P CA -0.586 62.476 63.100 -0.062 0.000 0.761 101 P CB 0.118 31.818 31.700 0.000 0.000 1.574 102 A N -0.006 122.792 122.820 -0.037 0.000 2.520 102 A HA 0.308 4.628 4.320 -0.000 0.000 0.245 102 A C 0.183 177.731 177.584 -0.061 0.000 1.072 102 A CA 0.002 52.021 52.037 -0.030 0.000 0.761 102 A CB -1.133 17.884 19.000 0.028 0.000 1.004 102 A HN 0.397 nan 8.150 nan 0.000 0.499 103 L N 3.882 125.011 121.223 -0.156 0.000 2.301 103 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 103 L C 0.053 176.953 176.870 0.050 0.000 1.022 103 L CA -0.357 54.300 54.840 -0.305 0.000 0.854 103 L CB 1.034 42.481 42.059 -1.020 0.000 1.226 103 L HN 0.675 nan 8.230 nan 0.000 0.429 104 T N 2.208 116.922 114.554 0.266 0.000 2.851 104 T HA 0.360 4.710 4.350 -0.000 0.000 0.298 104 T C 0.683 175.634 174.700 0.420 0.000 0.977 104 T CA -0.406 61.870 62.100 0.293 0.000 1.126 104 T CB 1.391 70.374 68.868 0.191 0.000 0.916 104 T HN 0.644 nan 8.240 nan 0.000 0.529 105 A N 2.375 125.338 122.820 0.238 0.000 2.540 105 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 105 A C 1.501 178.882 177.584 -0.339 0.000 1.061 105 A CA 0.212 52.200 52.037 -0.081 0.000 0.758 105 A CB -0.788 18.115 19.000 -0.162 0.000 0.991 105 A HN 1.700 nan 8.150 nan 0.000 0.502 106 G N 2.256 110.755 108.800 -0.502 0.000 2.246 106 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.273 106 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.273 106 G C 0.172 174.994 174.900 -0.131 0.000 1.055 106 G CA 0.493 45.251 45.100 -0.570 0.000 0.851 106 G HN 1.357 nan 8.290 nan 0.000 0.500 107 T N 0.194 114.665 114.554 -0.138 0.000 2.887 107 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 107 T C -0.671 173.934 174.700 -0.157 0.000 1.021 107 T CA -0.762 61.283 62.100 -0.091 0.000 1.000 107 T CB 2.197 70.978 68.868 -0.144 0.000 1.034 107 T HN 0.152 nan 8.240 nan 0.000 0.467 108 D N 0.903 121.243 120.400 -0.100 0.000 2.193 108 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 108 D C -0.957 175.187 176.300 -0.259 0.000 1.034 108 D CA 0.009 54.042 54.000 0.054 0.000 0.902 108 D CB 1.303 42.234 40.800 0.218 0.000 1.182 108 D HN 0.438 nan 8.370 nan 0.000 0.436 109 Y N -0.203 120.051 120.300 -0.075 0.000 2.477 109 Y HA 0.493 5.043 4.550 -0.000 0.000 0.347 109 Y C 0.163 175.671 175.900 -0.653 0.000 0.981 109 Y CA -1.073 56.748 58.100 -0.464 0.000 1.033 109 Y CB 1.931 39.789 38.460 -1.003 0.000 1.245 109 Y HN 0.343 nan 8.280 nan 0.000 0.455 110 A N 3.680 126.037 122.820 -0.772 0.000 2.305 110 A HA 0.756 5.076 4.320 -0.000 0.000 0.322 110 A C -0.782 176.419 177.584 -0.638 0.000 1.187 110 A CA -0.620 50.854 52.037 -0.937 0.000 0.825 110 A CB 0.215 18.350 19.000 -1.441 0.000 1.164 110 A HN 0.740 nan 8.150 nan 0.000 0.498 111 I N 2.262 122.431 120.570 -0.669 0.000 2.331 111 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 111 I C -0.966 174.868 176.117 -0.473 0.000 0.998 111 I CA -0.187 60.829 61.300 -0.473 0.000 1.267 111 I CB 0.736 38.365 38.000 -0.619 0.000 1.386 111 I HN 0.617 nan 8.210 nan 0.000 0.476 112 Y N 4.736 124.932 120.300 -0.174 0.000 2.420 112 Y HA 0.574 5.124 4.550 -0.000 0.000 0.334 112 Y C -0.029 175.840 175.900 -0.051 0.000 1.094 112 Y CA -0.853 57.173 58.100 -0.123 0.000 1.126 112 Y CB 1.908 40.260 38.460 -0.180 0.000 1.217 112 Y HN 0.149 nan 8.280 nan 0.000 0.462 113 V N 2.699 122.719 119.914 0.176 0.000 2.448 113 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 113 V C -0.591 175.578 176.094 0.125 0.000 1.025 113 V CA -0.882 61.535 62.300 0.195 0.000 0.859 113 V CB 1.097 33.094 31.823 0.290 0.000 0.988 113 V HN 0.890 nan 8.190 nan 0.000 0.431 114 C N 3.038 122.377 119.300 0.065 0.000 2.358 114 C HA 0.364 4.824 4.460 -0.000 0.000 0.354 114 C C 1.546 176.585 174.990 0.082 0.000 1.183 114 C CA -0.572 58.449 59.018 0.005 0.000 2.150 114 C CB 1.372 29.025 27.740 -0.145 0.000 2.361 114 C HN 0.994 nan 8.230 nan 0.000 0.535 115 D N 0.286 120.748 120.400 0.104 0.000 2.378 115 D HA -0.132 4.508 4.640 -0.000 0.000 0.222 115 D C 0.719 177.066 176.300 0.078 0.000 0.980 115 D CA 0.957 55.009 54.000 0.087 0.000 0.907 115 D CB -0.500 40.350 40.800 0.085 0.000 0.899 115 D HN 0.762 nan 8.370 nan 0.000 0.527 116 D N -1.540 118.928 120.400 0.114 0.000 2.339 116 D HA 0.204 4.844 4.640 -0.000 0.000 0.217 116 D C 1.703 178.040 176.300 0.061 0.000 1.050 116 D CA 0.357 54.413 54.000 0.093 0.000 0.856 116 D CB -0.098 40.783 40.800 0.136 0.000 0.922 116 D HN 0.249 nan 8.370 nan 0.000 0.518 117 G N -0.022 108.805 108.800 0.046 0.000 2.176 117 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 117 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 117 G C 0.491 175.432 174.900 0.069 0.000 0.979 117 G CA 0.488 45.580 45.100 -0.014 0.000 0.641 117 G HN 0.800 nan 8.290 nan 0.000 0.530 118 T N -2.256 112.378 114.554 0.134 0.000 2.922 118 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 118 T C 0.025 174.856 174.700 0.218 0.000 1.005 118 T CA -0.150 62.060 62.100 0.184 0.000 1.061 118 T CB 2.618 71.563 68.868 0.128 0.000 1.007 118 T HN 1.378 nan 8.240 nan 0.000 0.502 119 V N 3.954 123.991 119.914 0.205 0.000 2.378 119 V HA 0.682 4.802 4.120 -0.000 0.000 0.288 119 V C -0.274 175.835 176.094 0.024 0.000 1.016 119 V CA -0.850 61.514 62.300 0.107 0.000 0.840 119 V CB 0.707 32.514 31.823 -0.028 0.000 0.994 119 V HN 1.164 nan 8.190 nan 0.000 0.431 120 R N 5.762 126.266 120.500 0.006 0.000 2.837 120 R HA 0.954 5.294 4.340 -0.000 0.000 0.271 120 R C -0.968 175.341 176.300 0.015 0.000 0.993 120 R CA -0.565 55.529 56.100 -0.009 0.000 0.931 120 R CB 2.271 32.551 30.300 -0.033 0.000 1.206 120 R HN 0.723 nan 8.270 nan 0.000 0.474 121 A N 0.848 123.671 122.820 0.004 0.000 2.330 121 A HA 0.639 4.959 4.320 -0.000 0.000 0.329 121 A C -1.145 176.471 177.584 0.053 0.000 1.135 121 A CA -0.549 51.498 52.037 0.017 0.000 0.817 121 A CB 1.528 20.536 19.000 0.014 0.000 1.269 121 A HN 0.864 nan 8.150 nan 0.000 0.469 122 D N -0.807 119.657 120.400 0.106 0.000 2.663 122 D HA 0.216 4.856 4.640 -0.000 0.000 0.233 122 D C 0.741 177.169 176.300 0.213 0.000 1.240 122 D CA 0.394 54.488 54.000 0.157 0.000 0.774 122 D CB 1.941 42.796 40.800 0.091 0.000 1.443 122 D HN 0.433 nan 8.370 nan 0.000 0.441 123 S N 1.697 117.537 115.700 0.233 0.000 2.428 123 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 123 S C 0.912 175.603 174.600 0.151 0.000 1.014 123 S CA 0.190 58.435 58.200 0.076 0.000 0.957 123 S CB -0.060 63.170 63.200 0.049 0.000 0.784 123 S HN 0.450 nan 8.310 nan 0.000 0.499 124 N N 0.448 119.233 118.700 0.142 0.000 2.470 124 N HA 0.164 4.904 4.740 -0.000 0.000 0.268 124 N C -0.777 174.868 175.510 0.225 0.000 1.136 124 N CA -0.179 52.985 53.050 0.190 0.000 0.961 124 N CB 0.440 38.993 38.487 0.110 0.000 1.067 124 N HN 0.161 nan 8.380 nan 0.000 0.468 125 F N 1.316 121.353 119.950 0.146 0.000 2.765 125 F HA 0.157 4.684 4.527 -0.000 0.000 0.302 125 F C 2.130 178.063 175.800 0.222 0.000 1.111 125 F CA -0.008 58.098 58.000 0.177 0.000 1.359 125 F CB 0.408 39.467 39.000 0.099 0.000 1.097 125 F HN 0.450 nan 8.300 nan 0.000 0.577 126 S N -0.468 115.415 115.700 0.304 0.000 2.355 126 S HA 0.507 4.977 4.470 -0.000 0.000 0.216 126 S C 0.716 175.439 174.600 0.206 0.000 1.037 126 S CA 0.567 58.901 58.200 0.223 0.000 0.955 126 S CB 0.028 63.312 63.200 0.140 0.000 0.877 126 S HN 0.130 nan 8.310 nan 0.000 0.488 127 A N 1.341 124.193 122.820 0.053 0.000 2.574 127 A HA 0.703 5.023 4.320 -0.000 0.000 0.297 127 A C -3.029 174.284 177.584 -0.452 0.000 1.062 127 A CA -1.525 50.351 52.037 -0.268 0.000 0.686 127 A CB 0.937 19.876 19.000 -0.101 0.000 1.285 127 A HN 0.109 nan 8.150 nan 0.000 0.403 128 P HA 0.248 nan 4.420 nan 0.000 0.277 128 P C 0.142 177.373 177.300 -0.115 0.000 1.276 128 P CA -0.024 62.782 63.100 -0.490 0.000 0.788 128 P CB 0.474 31.788 31.700 -0.643 0.000 1.114 129 T N -0.713 113.841 114.554 0.001 0.000 2.814 129 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 129 T C 1.081 175.864 174.700 0.139 0.000 0.956 129 T CA 1.124 63.260 62.100 0.060 0.000 1.123 129 T CB -1.530 67.365 68.868 0.044 0.000 0.902 129 T HN 0.774 nan 8.240 nan 0.000 0.528 130 G N 3.475 112.300 108.800 0.042 0.000 2.160 130 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 130 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 130 G C -0.238 174.491 174.900 -0.285 0.000 1.022 130 G CA 0.469 45.510 45.100 -0.098 0.000 0.741 130 G HN 0.746 nan 8.290 nan 0.000 0.508 131 Y N -1.282 118.971 120.300 -0.079 0.000 2.818 131 Y HA 0.743 5.293 4.550 -0.000 0.000 0.322 131 Y C 0.717 176.572 175.900 -0.075 0.000 1.323 131 Y CA -0.227 57.825 58.100 -0.080 0.000 1.090 131 Y CB 1.497 39.885 38.460 -0.120 0.000 1.328 131 Y HN 0.452 nan 8.280 nan 0.000 0.482 132 T N -3.263 111.374 114.554 0.137 0.000 2.888 132 T HA 0.297 4.647 4.350 -0.000 0.000 0.288 132 T C 0.637 175.374 174.700 0.061 0.000 1.063 132 T CA -0.178 61.962 62.100 0.067 0.000 1.010 132 T CB 1.201 70.101 68.868 0.052 0.000 1.214 132 T HN 0.640 nan 8.240 nan 0.000 0.533 133 S N -0.276 115.460 115.700 0.060 0.000 2.469 133 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 133 S C 1.667 176.322 174.600 0.092 0.000 0.998 133 S CA 1.198 59.450 58.200 0.087 0.000 0.957 133 S CB -1.148 62.111 63.200 0.097 0.000 0.764 133 S HN 0.782 nan 8.310 nan 0.000 0.514 134 T N 2.842 117.444 114.554 0.080 0.000 2.770 134 T HA -0.044 4.306 4.350 -0.000 0.000 0.258 134 T C 2.218 176.974 174.700 0.094 0.000 1.039 134 T CA 1.780 63.928 62.100 0.080 0.000 1.143 134 T CB -0.829 68.077 68.868 0.064 0.000 0.866 134 T HN 0.797 nan 8.240 nan 0.000 0.428 135 T N 0.295 114.918 114.554 0.115 0.000 3.055 135 T HA 0.444 4.794 4.350 -0.000 0.000 0.265 135 T C 0.623 175.413 174.700 0.150 0.000 1.111 135 T CA 0.368 62.565 62.100 0.161 0.000 1.118 135 T CB -0.075 68.934 68.868 0.235 0.000 0.909 135 T HN 0.374 nan 8.240 nan 0.000 0.501 136 A N 1.014 123.885 122.820 0.085 0.000 2.393 136 A HA 0.738 5.058 4.320 -0.000 0.000 0.306 136 A C -0.452 177.226 177.584 0.156 0.000 1.050 136 A CA -1.088 50.955 52.037 0.011 0.000 0.724 136 A CB 1.439 20.272 19.000 -0.278 0.000 1.248 136 A HN 0.313 nan 8.150 nan 0.000 0.424 137 R N 2.333 122.955 120.500 0.204 0.000 2.310 137 R HA 0.354 4.694 4.340 -0.000 0.000 0.324 137 R C -0.500 175.890 176.300 0.151 0.000 0.955 137 R CA -0.522 55.693 56.100 0.191 0.000 0.830 137 R CB 0.891 31.268 30.300 0.129 0.000 1.154 137 R HN 0.770 nan 8.270 nan 0.000 0.458 138 K N 3.403 123.817 120.400 0.023 0.000 2.447 138 K HA 0.035 4.355 4.320 -0.000 0.000 0.281 138 K C 0.613 177.062 176.600 -0.251 0.000 1.031 138 K CA 0.084 56.111 56.287 -0.432 0.000 1.019 138 K CB 0.755 32.999 32.500 -0.427 0.000 0.918 138 K HN 0.560 nan 8.250 nan 0.000 0.476 139 V N 0.457 120.187 119.914 -0.307 0.000 3.497 139 V HA 0.466 4.586 4.120 -0.000 0.000 0.272 139 V C 0.546 176.458 176.094 -0.303 0.000 1.474 139 V CA 0.461 62.606 62.300 -0.259 0.000 1.025 139 V CB 0.214 32.013 31.823 -0.040 0.000 0.820 139 V HN 0.830 nan 8.190 nan 0.000 0.437 140 G N -1.195 107.266 108.800 -0.565 0.000 2.500 140 G HA2 0.729 4.689 3.960 -0.000 0.000 0.299 140 G HA3 0.729 4.689 3.960 -0.000 0.000 0.299 140 G C -0.455 173.504 174.900 -1.569 0.000 1.242 140 G CA 0.204 44.636 45.100 -1.112 0.000 0.859 140 G HN 1.315 nan 8.290 nan 0.000 0.481 141 G N -1.916 105.966 108.800 -1.530 0.000 2.320 141 G HA2 0.763 4.723 3.960 -0.000 0.000 0.296 141 G HA3 0.763 4.723 3.960 -0.000 0.000 0.296 141 G C -1.340 173.458 174.900 -0.169 0.000 1.306 141 G CA 0.402 45.030 45.100 -0.787 0.000 0.836 141 G HN 2.007 nan 8.290 nan 0.000 0.517 142 F N -2.389 117.688 119.950 0.211 0.000 2.817 142 F HA 0.828 5.355 4.527 0.000 0.000 0.317 142 F C -1.325 174.780 175.800 0.509 0.000 1.168 142 F CA -1.406 56.812 58.000 0.364 0.000 0.911 142 F CB 1.393 40.503 39.000 0.183 0.000 1.337 142 F HN 0.768 nan 8.300 nan 0.000 0.464 143 H N 0.084 119.565 119.070 0.686 0.000 2.466 143 H HA 0.429 4.984 4.556 -0.000 0.000 0.338 143 H C -1.903 173.837 175.328 0.686 0.000 1.091 143 H CA -0.923 55.465 56.048 0.567 0.000 1.207 143 H CB 1.292 31.300 29.762 0.409 0.000 1.466 143 H HN 0.693 nan 8.280 nan 0.000 0.493 144 Y N 4.625 124.960 120.300 0.059 0.000 2.751 144 Y HA 0.473 5.023 4.550 -0.000 0.000 0.333 144 Y C -0.259 175.550 175.900 -0.153 0.000 1.122 144 Y CA -0.802 57.353 58.100 0.091 0.000 1.367 144 Y CB -0.611 38.007 38.460 0.263 0.000 1.242 144 Y HN 0.817 nan 8.280 nan 0.000 0.505 145 A N 7.707 130.454 122.820 -0.122 0.000 2.445 145 A HA 0.279 4.599 4.320 -0.000 0.000 0.242 145 A C -1.495 175.982 177.584 -0.179 0.000 1.075 145 A CA -1.069 50.980 52.037 0.020 0.000 0.777 145 A CB 0.111 19.238 19.000 0.212 0.000 1.013 145 A HN 0.627 nan 8.150 nan 0.000 0.493 146 P HA 0.048 nan 4.420 nan 0.000 0.229 146 P C 0.661 178.101 177.300 0.233 0.000 1.160 146 P CA 1.584 64.676 63.100 -0.014 0.000 0.777 146 P CB 0.231 31.913 31.700 -0.031 0.000 0.814 147 G N -0.562 108.426 108.800 0.313 0.000 2.708 147 G HA2 0.446 4.406 3.960 -0.000 0.000 0.289 147 G HA3 0.446 4.406 3.960 -0.000 0.000 0.289 147 G C -0.945 174.023 174.900 0.114 0.000 1.416 147 G CA -0.302 44.934 45.100 0.228 0.000 0.829 147 G HN 0.073 nan 8.290 nan 0.000 0.480 148 S N 0.122 115.841 115.700 0.031 0.000 2.614 148 S HA 0.344 4.814 4.470 -0.000 0.000 0.265 148 S C 0.185 174.801 174.600 0.027 0.000 1.303 148 S CA -0.635 57.575 58.200 0.015 0.000 1.000 148 S CB 0.795 63.982 63.200 -0.022 0.000 0.935 148 S HN 0.481 nan 8.310 nan 0.000 0.551 149 N N 1.041 119.762 118.700 0.036 0.000 2.482 149 N HA 0.380 5.120 4.740 -0.000 0.000 0.260 149 N C -0.165 175.318 175.510 -0.046 0.000 1.236 149 N CA 0.007 53.072 53.050 0.026 0.000 0.938 149 N CB 0.389 38.927 38.487 0.085 0.000 1.128 149 N HN 0.933 nan 8.380 nan 0.000 0.448 150 A N 1.017 123.777 122.820 -0.100 0.000 2.513 150 A HA 0.307 4.627 4.320 -0.000 0.000 0.274 150 A C 1.316 178.813 177.584 -0.145 0.000 1.115 150 A CA 0.185 52.131 52.037 -0.152 0.000 0.792 150 A CB -0.550 18.319 19.000 -0.219 0.000 1.053 150 A HN 0.766 nan 8.150 nan 0.000 0.515 151 A N 2.816 125.569 122.820 -0.112 0.000 1.930 151 A HA 0.343 4.663 4.320 -0.000 0.000 0.217 151 A C 1.568 179.092 177.584 -0.100 0.000 1.175 151 A CA 1.957 53.941 52.037 -0.088 0.000 0.627 151 A CB -0.314 18.644 19.000 -0.071 0.000 0.815 151 A HN 1.548 nan 8.150 nan 0.000 0.443 152 A N -1.525 121.215 122.820 -0.133 0.000 3.837 152 A HA 0.607 4.927 4.320 -0.000 0.000 0.167 152 A C 0.079 177.518 177.584 -0.242 0.000 0.997 152 A CA -0.193 51.758 52.037 -0.144 0.000 0.865 152 A CB 0.146 19.075 19.000 -0.119 0.000 1.484 152 A HN 0.201 nan 8.150 nan 0.000 0.688 153 Q N -0.288 119.362 119.800 -0.250 0.000 2.268 153 Q HA 0.450 4.790 4.340 -0.000 0.000 0.289 153 Q C 0.113 175.974 176.000 -0.231 0.000 0.893 153 Q CA 0.306 55.910 55.803 -0.333 0.000 1.057 153 Q CB 0.744 29.277 28.738 -0.341 0.000 1.173 153 Q HN 0.637 nan 8.270 nan 0.000 0.449 154 A N -0.017 122.680 122.820 -0.205 0.000 2.545 154 A HA 0.570 4.890 4.320 -0.000 0.000 0.263 154 A C 0.874 178.331 177.584 -0.211 0.000 1.202 154 A CA 0.278 52.204 52.037 -0.185 0.000 0.959 154 A CB 0.405 19.311 19.000 -0.156 0.000 1.124 154 A HN 0.470 nan 8.150 nan 0.000 0.543 155 G N -1.162 107.513 108.800 -0.209 0.000 2.632 155 G HA2 0.358 4.318 3.960 -0.000 0.000 0.224 155 G HA3 0.358 4.318 3.960 -0.000 0.000 0.224 155 G C 0.295 175.082 174.900 -0.187 0.000 1.341 155 G CA -0.320 44.658 45.100 -0.203 0.000 0.880 155 G HN 1.668 nan 8.290 nan 0.000 0.566 156 G N -0.895 107.786 108.800 -0.198 0.000 2.733 156 G HA2 0.778 4.738 3.960 -0.000 0.000 0.288 156 G HA3 0.778 4.738 3.960 -0.000 0.000 0.288 156 G C 0.008 174.771 174.900 -0.229 0.000 1.373 156 G CA 0.492 45.492 45.100 -0.167 0.000 0.895 156 G HN 1.579 nan 8.290 nan 0.000 0.479 157 N N -1.885 116.714 118.700 -0.168 0.000 2.332 157 N HA 0.369 5.109 4.740 -0.000 0.000 0.285 157 N C 0.742 176.138 175.510 -0.191 0.000 1.292 157 N CA 0.596 53.539 53.050 -0.178 0.000 0.947 157 N CB 0.196 38.620 38.487 -0.106 0.000 1.084 157 N HN 0.540 nan 8.380 nan 0.000 0.529 158 T N -5.520 108.971 114.554 -0.105 0.000 3.339 158 T HA 0.245 4.595 4.350 -0.000 0.000 0.292 158 T C -0.616 174.120 174.700 0.059 0.000 1.012 158 T CA -0.701 61.412 62.100 0.022 0.000 0.937 158 T CB -1.344 67.570 68.868 0.076 0.000 1.164 158 T HN 0.428 nan 8.240 nan 0.000 0.509 159 T N 3.030 117.590 114.554 0.010 0.000 2.738 159 T HA 0.584 4.934 4.350 -0.000 0.000 0.293 159 T C 0.695 175.370 174.700 -0.042 0.000 0.913 159 T CA -0.439 61.660 62.100 -0.002 0.000 1.103 159 T CB 0.597 69.458 68.868 -0.011 0.000 0.880 159 T HN 0.620 nan 8.240 nan 0.000 0.526 160 A N 4.973 127.741 122.820 -0.086 0.000 2.537 160 A HA 0.393 4.713 4.320 -0.000 0.000 0.260 160 A C 0.581 177.847 177.584 -0.531 0.000 1.082 160 A CA -0.235 51.605 52.037 -0.327 0.000 0.765 160 A CB -0.088 18.711 19.000 -0.335 0.000 1.019 160 A HN 0.886 nan 8.150 nan 0.000 0.507 161 Q N 2.036 121.484 119.800 -0.587 0.000 2.626 161 Q HA 0.654 4.994 4.340 -0.000 0.000 0.300 161 Q C -1.283 174.634 176.000 -0.138 0.000 0.988 161 Q CA -0.979 54.649 55.803 -0.292 0.000 0.761 161 Q CB 1.033 29.731 28.738 -0.066 0.000 1.494 161 Q HN 0.499 nan 8.270 nan 0.000 0.439 162 I N 2.571 123.221 120.570 0.134 0.000 2.517 162 I HA 0.044 4.214 4.170 -0.000 0.000 0.285 162 I C 0.077 176.252 176.117 0.096 0.000 1.106 162 I CA -0.258 61.126 61.300 0.139 0.000 1.402 162 I CB 0.370 38.309 38.000 -0.102 0.000 1.399 162 I HN 0.533 nan 8.210 nan 0.000 0.535 163 N N 6.389 125.209 118.700 0.199 0.000 2.399 163 N HA -0.037 4.703 4.740 -0.000 0.000 0.259 163 N C 1.169 176.776 175.510 0.162 0.000 1.160 163 N CA -0.071 53.104 53.050 0.208 0.000 0.946 163 N CB 0.650 39.326 38.487 0.315 0.000 1.156 163 N HN 0.637 nan 8.380 nan 0.000 0.489 164 E N 3.029 123.232 120.200 0.005 0.000 2.130 164 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 164 E C 0.394 176.942 176.600 -0.087 0.000 0.998 164 E CA 1.550 57.872 56.400 -0.131 0.000 0.806 164 E CB -0.469 29.035 29.700 -0.326 0.000 0.738 164 E HN 0.671 nan 8.360 nan 0.000 0.459 165 Y N 1.562 121.968 120.300 0.176 0.000 2.583 165 Y HA 0.039 4.589 4.550 -0.000 0.000 0.293 165 Y C 2.365 178.393 175.900 0.215 0.000 1.157 165 Y CA 0.799 58.985 58.100 0.144 0.000 1.315 165 Y CB 0.135 38.661 38.460 0.110 0.000 1.021 165 Y HN 0.218 nan 8.280 nan 0.000 0.536 166 S N -0.811 115.167 115.700 0.463 0.000 2.575 166 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 166 S C 0.394 175.440 174.600 0.744 0.000 0.966 166 S CA -0.277 58.295 58.200 0.621 0.000 0.911 166 S CB -0.653 62.894 63.200 0.579 0.000 0.780 166 S HN 0.266 nan 8.310 nan 0.000 0.514 167 L N 4.261 125.839 121.223 0.592 0.000 2.500 167 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 167 L C 0.187 177.541 176.870 0.806 0.000 1.149 167 L CA -0.310 54.868 54.840 0.564 0.000 0.897 167 L CB 0.045 42.336 42.059 0.388 0.000 1.178 167 L HN 0.554 nan 8.230 nan 0.000 0.473 168 W N 3.812 125.475 121.300 0.605 0.000 2.819 168 W HA 0.612 5.272 4.660 -0.000 0.000 0.337 168 W C -1.069 175.769 176.519 0.532 0.000 1.077 168 W CA -1.248 56.451 57.345 0.591 0.000 1.226 168 W CB 1.146 30.761 29.460 0.258 0.000 1.419 168 W HN 0.554 nan 8.180 nan 0.000 0.502 169 D N 1.096 121.872 120.400 0.626 0.000 2.497 169 D HA 0.410 5.050 4.640 -0.000 0.000 0.243 169 D C 1.238 177.802 176.300 0.441 0.000 1.039 169 D CA -0.856 53.348 54.000 0.341 0.000 1.052 169 D CB 1.498 42.448 40.800 0.250 0.000 1.344 169 D HN 0.373 nan 8.370 nan 0.000 0.553 170 I N -2.935 117.709 120.570 0.124 0.000 2.916 170 I HA -0.010 4.160 4.170 -0.000 0.000 0.267 170 I C 0.873 177.069 176.117 0.132 0.000 1.263 170 I CA 0.616 61.980 61.300 0.107 0.000 1.471 170 I CB -0.452 37.451 38.000 -0.162 0.000 1.089 170 I HN 0.179 nan 8.210 nan 0.000 0.468 171 K N 0.561 121.099 120.400 0.230 0.000 2.564 171 K HA 0.306 4.626 4.320 -0.000 0.000 0.205 171 K C -0.823 176.000 176.600 0.372 0.000 1.053 171 K CA -0.137 56.309 56.287 0.264 0.000 1.072 171 K CB 0.664 33.345 32.500 0.301 0.000 0.822 171 K HN 0.217 nan 8.250 nan 0.000 0.497 172 F N 2.028 122.125 119.950 0.245 0.000 3.508 172 F HA 0.199 4.726 4.527 -0.000 0.000 0.414 172 F C -1.432 174.674 175.800 0.511 0.000 1.119 172 F CA -0.576 57.636 58.000 0.352 0.000 1.383 172 F CB 0.669 39.892 39.000 0.373 0.000 2.460 172 F HN -0.058 nan 8.300 nan 0.000 0.737 173 R N 2.676 123.314 120.500 0.229 0.000 2.716 173 R HA 0.662 5.002 4.340 -0.000 0.000 0.271 173 R C -3.315 172.658 176.300 -0.545 0.000 1.028 173 R CA -2.337 53.719 56.100 -0.074 0.000 0.883 173 R CB 0.956 31.253 30.300 -0.005 0.000 1.250 173 R HN 0.036 nan 8.270 nan 0.000 0.465 174 P HA -0.054 nan 4.420 nan 0.000 0.262 174 P C 0.151 177.194 177.300 -0.430 0.000 1.182 174 P CA 0.584 63.047 63.100 -1.062 0.000 0.761 174 P CB 0.798 31.927 31.700 -0.953 0.000 0.795 175 A N 3.954 126.656 122.820 -0.196 0.000 2.070 175 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 175 A C 1.211 178.732 177.584 -0.104 0.000 1.159 175 A CA 1.257 53.236 52.037 -0.097 0.000 0.656 175 A CB -0.973 18.022 19.000 -0.008 0.000 0.800 175 A HN 0.638 nan 8.150 nan 0.000 0.453 176 A N -0.503 122.244 122.820 -0.122 0.000 2.448 176 A HA 0.410 4.730 4.320 -0.000 0.000 0.239 176 A C 1.388 178.895 177.584 -0.130 0.000 1.080 176 A CA 0.026 52.009 52.037 -0.090 0.000 0.779 176 A CB -0.031 18.932 19.000 -0.063 0.000 1.026 176 A HN 0.486 nan 8.150 nan 0.000 0.499 177 L N -0.138 121.035 121.223 -0.084 0.000 1.990 177 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 177 L C 0.888 177.679 176.870 -0.132 0.000 1.072 177 L CA 1.769 56.552 54.840 -0.094 0.000 0.755 177 L CB -0.599 41.415 42.059 -0.076 0.000 0.889 177 L HN 0.784 nan 8.230 nan 0.000 0.432 178 D N 0.324 120.650 120.400 -0.124 0.000 2.344 178 D HA 0.182 4.822 4.640 -0.000 0.000 0.239 178 D C -1.766 174.359 176.300 -0.292 0.000 1.064 178 D CA -2.530 51.361 54.000 -0.182 0.000 0.829 178 D CB 1.635 42.378 40.800 -0.095 0.000 1.129 178 D HN -0.108 nan 8.370 nan 0.000 0.506 179 P HA 0.036 nan 4.420 nan 0.000 0.241 179 P C 0.103 177.088 177.300 -0.526 0.000 1.191 179 P CA 0.009 62.652 63.100 -0.762 0.000 0.771 179 P CB 0.402 31.154 31.700 -1.579 0.000 0.929 180 R N 0.233 120.547 120.500 -0.309 0.000 2.590 180 R HA 0.357 4.697 4.340 -0.000 0.000 0.274 180 R C 1.107 177.393 176.300 -0.023 0.000 1.061 180 R CA 0.820 56.854 56.100 -0.111 0.000 1.081 180 R CB -0.360 29.828 30.300 -0.186 0.000 0.984 180 R HN 0.134 nan 8.270 nan 0.000 0.448 181 G N 2.340 111.188 108.800 0.080 0.000 2.198 181 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 181 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 181 G C -0.055 174.841 174.900 -0.007 0.000 1.042 181 G CA 0.169 45.272 45.100 0.005 0.000 0.791 181 G HN 0.421 nan 8.290 nan 0.000 0.502 182 M N -0.743 118.915 119.600 0.096 0.000 2.690 182 M HA 0.704 5.184 4.480 -0.000 0.000 0.302 182 M C -0.084 176.465 176.300 0.413 0.000 1.234 182 M CA -0.712 54.710 55.300 0.203 0.000 0.853 182 M CB 2.547 35.272 32.600 0.209 0.000 1.748 182 M HN 0.212 nan 8.290 nan 0.000 0.469 183 T N 1.132 115.911 114.554 0.375 0.000 2.912 183 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 183 T C -1.819 172.699 174.700 -0.303 0.000 1.052 183 T CA -0.679 61.543 62.100 0.202 0.000 0.996 183 T CB 1.427 70.374 68.868 0.133 0.000 1.070 183 T HN 0.557 nan 8.240 nan 0.000 0.465 184 L N 6.162 126.881 121.223 -0.840 0.000 2.342 184 L HA 0.545 4.885 4.340 -0.000 0.000 0.285 184 L C -0.556 175.590 176.870 -1.206 0.000 1.095 184 L CA -0.092 53.858 54.840 -1.482 0.000 0.843 184 L CB 0.226 41.286 42.059 -1.664 0.000 1.201 184 L HN 0.486 nan 8.230 nan 0.000 0.445 185 V N 7.347 126.390 119.914 -1.453 0.000 2.405 185 V HA 0.368 4.488 4.120 -0.000 0.000 0.264 185 V C 1.334 176.360 176.094 -1.779 0.000 1.048 185 V CA 0.431 61.527 62.300 -2.007 0.000 0.966 185 V CB 0.052 30.739 31.823 -1.893 0.000 1.015 185 V HN 1.115 nan 8.190 nan 0.000 0.477 186 A N 4.448 126.163 122.820 -1.840 0.000 3.153 186 A HA -0.143 4.177 4.320 -0.000 0.000 0.265 186 A C 1.906 179.218 177.584 -0.453 0.000 1.212 186 A CA 1.373 52.925 52.037 -0.807 0.000 1.018 186 A CB -1.795 16.827 19.000 -0.629 0.000 1.130 186 A HN 2.499 nan 8.150 nan 0.000 0.873 187 G N -2.964 105.509 108.800 -0.545 0.000 2.184 187 G HA2 0.052 4.012 3.960 -0.000 0.000 0.264 187 G HA3 0.052 4.012 3.960 -0.000 0.000 0.264 187 G C 1.283 175.999 174.900 -0.306 0.000 0.975 187 G CA 1.492 46.383 45.100 -0.347 0.000 0.642 187 G HN 2.354 nan 8.290 nan 0.000 0.536 188 A N -0.825 121.771 122.820 -0.374 0.000 1.942 188 A HA 0.756 5.076 4.320 -0.000 0.000 0.209 188 A C 0.730 178.340 177.584 0.044 0.000 1.214 188 A CA 1.738 53.720 52.037 -0.091 0.000 0.686 188 A CB 0.158 19.172 19.000 0.024 0.000 0.871 188 A HN 1.675 nan 8.150 nan 0.000 0.460 189 F N -5.618 114.130 119.950 -0.336 0.000 2.831 189 F HA 0.699 5.226 4.527 -0.000 0.000 0.318 189 F C -1.931 173.646 175.800 -0.372 0.000 1.174 189 F CA -2.118 55.773 58.000 -0.181 0.000 0.918 189 F CB 0.372 39.335 39.000 -0.062 0.000 1.364 189 F HN -0.038 nan 8.300 nan 0.000 0.475 190 W N 1.457 122.761 121.300 0.007 0.000 2.606 190 W HA 0.820 5.480 4.660 0.000 0.000 0.332 190 W C -0.592 175.957 176.519 0.051 0.000 1.052 190 W CA -0.800 56.483 57.345 -0.104 0.000 1.223 190 W CB 2.002 31.441 29.460 -0.035 0.000 1.383 190 W HN 0.771 nan 8.180 nan 0.000 0.524 191 A N 2.231 125.133 122.820 0.136 0.000 2.365 191 A HA 0.541 4.861 4.320 -0.000 0.000 0.318 191 A C -0.927 176.731 177.584 0.124 0.000 1.091 191 A CA -0.767 51.362 52.037 0.154 0.000 0.763 191 A CB 0.782 19.825 19.000 0.072 0.000 1.248 191 A HN 0.531 nan 8.150 nan 0.000 0.442 192 D N 1.529 121.996 120.400 0.112 0.000 2.533 192 D HA 0.065 4.705 4.640 -0.000 0.000 0.236 192 D C 1.316 177.611 176.300 -0.008 0.000 1.137 192 D CA 0.367 54.405 54.000 0.063 0.000 0.867 192 D CB 0.569 41.417 40.800 0.080 0.000 1.170 192 D HN 0.433 nan 8.370 nan 0.000 0.474 193 I N 1.780 122.274 120.570 -0.127 0.000 2.202 193 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 193 I C 0.392 176.236 176.117 -0.455 0.000 1.091 193 I CA 1.159 62.231 61.300 -0.379 0.000 1.368 193 I CB -0.055 37.514 38.000 -0.718 0.000 1.058 193 I HN 0.334 nan 8.210 nan 0.000 0.410 194 Y N 0.277 120.607 120.300 0.050 0.000 2.420 194 Y HA 0.489 5.039 4.550 0.000 0.000 0.334 194 Y C 0.096 176.040 175.900 0.073 0.000 1.094 194 Y CA -1.235 56.905 58.100 0.067 0.000 1.126 194 Y CB 0.613 39.107 38.460 0.056 0.000 1.217 194 Y HN -0.158 nan 8.280 nan 0.000 0.462 195 L N 3.211 124.577 121.223 0.239 0.000 2.506 195 L HA -0.038 4.302 4.340 -0.000 0.000 0.281 195 L C 0.178 177.157 176.870 0.182 0.000 1.228 195 L CA -0.285 54.667 54.840 0.187 0.000 0.850 195 L CB 0.067 42.230 42.059 0.173 0.000 1.110 195 L HN 0.506 nan 8.230 nan 0.000 0.496 196 L N 2.768 124.096 121.223 0.175 0.000 2.601 196 L HA 0.177 4.517 4.340 -0.000 0.000 0.277 196 L C 0.677 177.656 176.870 0.182 0.000 1.219 196 L CA 0.617 55.556 54.840 0.165 0.000 0.915 196 L CB 0.170 42.350 42.059 0.201 0.000 1.160 196 L HN 0.572 nan 8.230 nan 0.000 0.494 197 G N 3.838 112.724 108.800 0.143 0.000 2.537 197 G HA2 0.407 4.367 3.960 -0.000 0.000 0.273 197 G HA3 0.407 4.367 3.960 -0.000 0.000 0.273 197 G C 0.751 175.754 174.900 0.173 0.000 1.189 197 G CA -0.246 44.931 45.100 0.129 0.000 0.881 197 G HN 0.637 nan 8.290 nan 0.000 0.535 198 V N 0.802 120.793 119.914 0.130 0.000 2.427 198 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 198 V C 1.903 178.049 176.094 0.088 0.000 1.051 198 V CA 1.443 63.820 62.300 0.127 0.000 1.048 198 V CB -0.356 31.510 31.823 0.071 0.000 0.666 198 V HN 0.565 nan 8.190 nan 0.000 0.456 199 N N -0.168 118.551 118.700 0.032 0.000 2.322 199 N HA 0.018 4.758 4.740 -0.000 0.000 0.216 199 N C 1.395 176.855 175.510 -0.082 0.000 1.144 199 N CA 0.296 53.313 53.050 -0.054 0.000 0.830 199 N CB -0.469 37.995 38.487 -0.039 0.000 1.034 199 N HN 0.825 nan 8.380 nan 0.000 0.484 200 H N -0.798 118.277 119.070 0.009 0.000 2.437 200 H HA -0.120 4.436 4.556 0.000 0.000 0.296 200 H C 1.616 177.002 175.328 0.097 0.000 1.121 200 H CA 1.258 57.312 56.048 0.010 0.000 1.255 200 H CB -0.493 29.246 29.762 -0.039 0.000 1.366 200 H HN 0.196 nan 8.280 nan 0.000 0.512 201 L N 0.420 121.331 121.223 -0.521 0.000 2.261 201 L HA -0.118 4.222 4.340 -0.000 0.000 0.216 201 L C 1.563 178.415 176.870 -0.030 0.000 1.114 201 L CA 1.846 56.552 54.840 -0.222 0.000 0.777 201 L CB -0.338 41.522 42.059 -0.332 0.000 0.910 201 L HN 0.732 nan 8.230 nan 0.000 0.440 202 T N -7.287 107.245 114.554 -0.037 0.000 2.958 202 T HA 0.097 4.447 4.350 -0.000 0.000 0.256 202 T C 1.021 175.727 174.700 0.010 0.000 0.983 202 T CA -0.284 61.811 62.100 -0.007 0.000 0.924 202 T CB 0.273 69.123 68.868 -0.030 0.000 1.136 202 T HN 0.037 nan 8.240 nan 0.000 0.506 203 D N 1.462 121.875 120.400 0.022 0.000 2.389 203 D HA 0.367 5.007 4.640 -0.000 0.000 0.206 203 D C 1.320 177.641 176.300 0.036 0.000 1.055 203 D CA 0.888 54.899 54.000 0.019 0.000 0.856 203 D CB 0.587 41.395 40.800 0.013 0.000 0.957 203 D HN 0.641 nan 8.370 nan 0.000 0.509 204 G N 0.902 109.756 108.800 0.089 0.000 2.814 204 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.677 204 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.677 204 G C 0.983 175.856 174.900 -0.045 0.000 1.429 204 G CA 0.158 45.296 45.100 0.064 0.000 0.868 204 G HN 0.126 nan 8.290 nan 0.000 0.553 205 T N -2.953 111.465 114.554 -0.226 0.000 3.072 205 T HA 0.348 4.698 4.350 -0.000 0.000 0.266 205 T C 1.326 176.026 174.700 0.001 0.000 1.127 205 T CA 1.821 63.812 62.100 -0.181 0.000 1.107 205 T CB 0.150 68.856 68.868 -0.270 0.000 0.910 205 T HN 1.802 nan 8.240 nan 0.000 0.513 206 S N 0.481 116.208 115.700 0.045 0.000 2.259 206 S HA 0.500 4.970 4.470 -0.000 0.000 0.181 206 S C -0.831 173.910 174.600 0.235 0.000 1.589 206 S CA -0.900 57.396 58.200 0.160 0.000 1.234 206 S CB 0.256 63.530 63.200 0.125 0.000 1.119 206 S HN 0.494 nan 8.310 nan 0.000 0.458 207 K N 2.435 122.927 120.400 0.153 0.000 2.259 207 K HA 0.413 4.733 4.320 -0.000 0.000 0.249 207 K C -1.335 175.022 176.600 -0.405 0.000 0.942 207 K CA -0.902 55.392 56.287 0.012 0.000 0.816 207 K CB 1.238 33.734 32.500 -0.007 0.000 1.155 207 K HN 0.547 nan 8.250 nan 0.000 0.428 208 Y N 3.423 123.281 120.300 -0.737 0.000 2.335 208 Y HA 0.124 4.674 4.550 -0.000 0.000 0.331 208 Y C -0.092 175.537 175.900 -0.452 0.000 1.094 208 Y CA 0.436 57.919 58.100 -1.030 0.000 1.253 208 Y CB 0.428 38.529 38.460 -0.598 0.000 1.203 208 Y HN 0.956 nan 8.280 nan 0.000 0.508 209 N N 3.038 121.131 118.700 -1.012 0.000 2.688 209 N HA -0.162 4.578 4.740 -0.000 0.000 0.261 209 N C -2.024 173.273 175.510 -0.355 0.000 1.116 209 N CA 0.855 53.448 53.050 -0.760 0.000 0.689 209 N CB -0.914 37.057 38.487 -0.860 0.000 0.882 209 N HN 0.687 nan 8.380 nan 0.000 0.554 210 V N 0.523 120.277 119.914 -0.265 0.000 3.188 210 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 210 V C 0.066 176.105 176.094 -0.092 0.000 1.232 210 V CA -0.077 62.139 62.300 -0.139 0.000 1.043 210 V CB 2.111 33.879 31.823 -0.092 0.000 1.068 210 V HN 0.312 nan 8.190 nan 0.000 0.439 211 T N 5.514 120.039 114.554 -0.048 0.000 2.867 211 T HA 0.338 4.688 4.350 -0.000 0.000 0.297 211 T C 0.170 174.887 174.700 0.029 0.000 0.989 211 T CA 0.476 62.568 62.100 -0.013 0.000 1.159 211 T CB -0.414 68.454 68.868 -0.001 0.000 0.928 211 T HN 0.505 nan 8.240 nan 0.000 0.538 212 I N 2.466 123.066 120.570 0.051 0.000 2.474 212 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 212 I C 0.933 177.147 176.117 0.161 0.000 1.048 212 I CA -0.797 60.569 61.300 0.111 0.000 1.383 212 I CB 0.706 38.776 38.000 0.118 0.000 1.412 212 I HN 0.635 nan 8.210 nan 0.000 0.531 213 A N 5.552 128.512 122.820 0.235 0.000 2.366 213 A HA 0.470 4.790 4.320 -0.000 0.000 0.272 213 A C -0.530 177.325 177.584 0.451 0.000 1.135 213 A CA -0.313 51.914 52.037 0.315 0.000 0.804 213 A CB 0.113 19.311 19.000 0.330 0.000 1.064 213 A HN 0.811 nan 8.150 nan 0.000 0.499 214 D N 0.830 121.463 120.400 0.389 0.000 2.798 214 D HA 0.472 5.112 4.640 -0.000 0.000 0.308 214 D C 1.099 177.603 176.300 0.339 0.000 1.187 214 D CA 0.083 54.306 54.000 0.371 0.000 1.033 214 D CB 0.124 41.059 40.800 0.225 0.000 1.445 214 D HN 0.345 nan 8.370 nan 0.000 0.550 215 G N -0.417 108.523 108.800 0.234 0.000 2.469 215 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 215 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 215 G C 1.118 176.063 174.900 0.075 0.000 1.136 215 G CA 1.652 46.839 45.100 0.145 0.000 0.759 215 G HN 0.421 nan 8.290 nan 0.000 0.562 216 S N 1.083 116.813 115.700 0.049 0.000 2.311 216 S HA 0.264 4.734 4.470 -0.000 0.000 0.209 216 S C 1.719 176.353 174.600 0.055 0.000 1.029 216 S CA 0.549 58.766 58.200 0.028 0.000 0.968 216 S CB -0.345 62.863 63.200 0.013 0.000 0.946 216 S HN 0.554 nan 8.310 nan 0.000 0.450 217 A N 3.398 126.263 122.820 0.075 0.000 2.915 217 A HA 0.508 4.828 4.320 -0.000 0.000 0.292 217 A C 0.605 178.258 177.584 0.115 0.000 1.632 217 A CA -0.637 51.446 52.037 0.078 0.000 1.337 217 A CB -0.723 18.318 19.000 0.068 0.000 1.111 217 A HN 0.434 nan 8.150 nan 0.000 0.569 218 S N 1.976 117.739 115.700 0.104 0.000 2.585 218 S HA 0.489 4.959 4.470 -0.000 0.000 0.273 218 S C -2.663 171.992 174.600 0.092 0.000 1.339 218 S CA -1.172 57.090 58.200 0.103 0.000 1.028 218 S CB 0.205 63.474 63.200 0.115 0.000 0.906 218 S HN 0.403 nan 8.310 nan 0.000 0.528 219 P HA 0.227 nan 4.420 nan 0.000 0.271 219 P C -0.563 176.855 177.300 0.197 0.000 1.218 219 P CA -0.520 62.673 63.100 0.155 0.000 0.780 219 P CB 0.307 32.036 31.700 0.048 0.000 0.901 220 K N 1.877 122.333 120.400 0.093 0.000 2.524 220 K HA -0.044 4.276 4.320 -0.000 0.000 0.279 220 K C 0.615 177.163 176.600 -0.087 0.000 0.993 220 K CA 0.306 56.547 56.287 -0.077 0.000 1.030 220 K CB 0.206 32.584 32.500 -0.204 0.000 0.891 220 K HN 0.370 nan 8.250 nan 0.000 0.488 221 K N 2.025 122.188 120.400 -0.395 0.000 2.451 221 K HA -0.047 4.273 4.320 -0.000 0.000 0.280 221 K C -0.001 176.447 176.600 -0.252 0.000 1.020 221 K CA 0.064 55.876 56.287 -0.793 0.000 1.008 221 K CB 0.616 32.626 32.500 -0.816 0.000 0.917 221 K HN 0.533 nan 8.250 nan 0.000 0.478 222 S N 2.770 118.468 115.700 -0.003 0.000 2.525 222 S HA -0.036 4.434 4.470 -0.000 0.000 0.285 222 S C 1.192 175.875 174.600 0.137 0.000 1.283 222 S CA 0.093 58.360 58.200 0.111 0.000 1.072 222 S CB 0.566 63.999 63.200 0.389 0.000 0.867 222 S HN 0.737 nan 8.310 nan 0.000 0.492 223 T N 2.766 117.382 114.554 0.102 0.000 3.085 223 T HA 0.093 4.443 4.350 -0.000 0.000 0.263 223 T C 1.330 176.084 174.700 0.090 0.000 1.127 223 T CA 0.528 62.684 62.100 0.093 0.000 1.103 223 T CB -0.162 68.747 68.868 0.070 0.000 0.921 223 T HN 0.707 nan 8.240 nan 0.000 0.510 224 K N 0.246 120.747 120.400 0.168 0.000 2.296 224 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 224 K C -0.104 176.223 176.600 -0.454 0.000 1.048 224 K CA 0.726 56.891 56.287 -0.202 0.000 0.966 224 K CB 0.018 32.299 32.500 -0.366 0.000 0.754 224 K HN 0.460 nan 8.250 nan 0.000 0.466 225 F N -0.406 119.604 119.950 0.100 0.000 2.761 225 F HA 0.296 4.823 4.527 -0.000 0.000 0.367 225 F C 0.960 176.786 175.800 0.042 0.000 1.386 225 F CA -0.406 57.638 58.000 0.073 0.000 1.177 225 F CB 1.362 40.425 39.000 0.104 0.000 1.092 225 F HN 0.077 nan 8.300 nan 0.000 0.517 226 G N -0.239 108.634 108.800 0.121 0.000 2.313 226 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 226 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 226 G C 0.861 175.767 174.900 0.010 0.000 1.023 226 G CA -0.450 44.686 45.100 0.060 0.000 0.626 226 G HN 0.813 nan 8.290 nan 0.000 0.503 227 G N 0.970 109.769 108.800 -0.002 0.000 2.368 227 G HA2 0.378 4.338 3.960 -0.000 0.000 0.233 227 G HA3 0.378 4.338 3.960 -0.000 0.000 0.233 227 G C 0.658 175.527 174.900 -0.052 0.000 1.267 227 G CA 1.026 46.082 45.100 -0.074 0.000 0.873 227 G HN 0.867 nan 8.290 nan 0.000 0.539 228 D N -0.234 120.126 120.400 -0.068 0.000 2.355 228 D HA 0.303 4.943 4.640 -0.000 0.000 0.206 228 D C 1.568 177.836 176.300 -0.053 0.000 1.010 228 D CA 0.853 54.823 54.000 -0.050 0.000 0.875 228 D CB 0.484 41.256 40.800 -0.046 0.000 0.966 228 D HN 0.823 nan 8.370 nan 0.000 0.512 229 G N -0.327 108.429 108.800 -0.073 0.000 3.514 229 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.197 229 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.197 229 G C 1.230 176.076 174.900 -0.091 0.000 1.098 229 G CA 0.403 45.458 45.100 -0.074 0.000 0.884 229 G HN 0.463 nan 8.290 nan 0.000 0.433 230 S N 0.378 116.028 115.700 -0.083 0.000 2.665 230 S HA 0.667 5.137 4.470 -0.000 0.000 0.240 230 S C 1.377 175.922 174.600 -0.093 0.000 1.081 230 S CA 1.438 59.588 58.200 -0.083 0.000 0.887 230 S CB 0.155 63.319 63.200 -0.060 0.000 0.805 230 S HN 1.823 nan 8.310 nan 0.000 0.486 231 A N 2.339 125.101 122.820 -0.096 0.000 2.580 231 A HA 0.566 4.886 4.320 -0.000 0.000 0.244 231 A C 0.635 178.122 177.584 -0.161 0.000 1.045 231 A CA 0.402 52.374 52.037 -0.108 0.000 0.761 231 A CB -0.686 18.252 19.000 -0.105 0.000 0.962 231 A HN 0.963 nan 8.150 nan 0.000 0.512 232 A N 2.968 125.711 122.820 -0.129 0.000 2.256 232 A HA 0.680 5.000 4.320 -0.000 0.000 0.318 232 A C -0.393 177.098 177.584 -0.156 0.000 1.103 232 A CA -0.588 51.367 52.037 -0.138 0.000 0.860 232 A CB 0.190 19.170 19.000 -0.033 0.000 1.182 232 A HN 0.727 nan 8.150 nan 0.000 0.501 233 Y N 0.560 120.844 120.300 -0.027 0.000 2.480 233 Y HA 0.116 4.666 4.550 0.000 0.000 0.338 233 Y C 2.083 177.977 175.900 -0.009 0.000 1.220 233 Y CA 1.049 59.134 58.100 -0.025 0.000 1.430 233 Y CB 0.712 39.138 38.460 -0.056 0.000 1.311 233 Y HN 0.774 nan 8.280 nan 0.000 0.575 234 S N -0.682 115.116 115.700 0.164 0.000 2.428 234 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 234 S C 0.138 174.794 174.600 0.093 0.000 1.014 234 S CA 1.139 59.396 58.200 0.094 0.000 0.957 234 S CB -0.407 62.835 63.200 0.070 0.000 0.784 234 S HN 0.807 nan 8.310 nan 0.000 0.499 235 D N -0.811 119.664 120.400 0.124 0.000 2.837 235 D HA 0.536 5.176 4.640 -0.000 0.000 0.294 235 D C 0.073 176.464 176.300 0.151 0.000 1.158 235 D CA -0.419 53.649 54.000 0.114 0.000 1.073 235 D CB 0.486 41.347 40.800 0.101 0.000 1.419 235 D HN 0.058 nan 8.370 nan 0.000 0.584 236 G N -0.837 108.103 108.800 0.233 0.000 4.644 236 G HA2 0.568 4.527 3.960 -0.000 0.000 0.307 236 G HA3 0.568 4.527 3.960 -0.000 0.000 0.307 236 G C 0.181 175.460 174.900 0.633 0.000 1.331 236 G CA -0.078 45.284 45.100 0.436 0.000 1.059 236 G HN 0.642 nan 8.290 nan 0.000 0.590 237 A N -0.138 122.914 122.820 0.387 0.000 2.448 237 A HA 0.315 4.635 4.320 -0.000 0.000 0.239 237 A C 1.035 178.719 177.584 0.166 0.000 1.080 237 A CA -0.178 52.072 52.037 0.355 0.000 0.779 237 A CB 0.398 19.557 19.000 0.265 0.000 1.026 237 A HN 0.683 nan 8.150 nan 0.000 0.499 238 W N 0.681 121.562 121.300 -0.698 0.000 2.338 238 W HA -0.256 4.404 4.660 -0.000 0.000 0.304 238 W C 1.286 177.400 176.519 -0.676 0.000 1.212 238 W CA 2.253 58.696 57.345 -1.502 0.000 1.264 238 W CB -0.396 27.809 29.460 -2.093 0.000 1.142 238 W HN 0.783 nan 8.180 nan 0.000 0.512 239 Y N 1.068 121.336 120.300 -0.053 0.000 2.151 239 Y HA -0.331 4.219 4.550 -0.000 0.000 0.284 239 Y C 2.461 178.092 175.900 -0.449 0.000 1.166 239 Y CA 2.088 60.084 58.100 -0.172 0.000 1.163 239 Y CB -1.472 36.989 38.460 0.001 0.000 0.974 239 Y HN 0.021 nan 8.280 nan 0.000 0.511 240 N N -0.763 117.753 118.700 -0.306 0.000 2.188 240 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 240 N C 1.732 176.807 175.510 -0.726 0.000 1.018 240 N CA 1.183 53.782 53.050 -0.751 0.000 0.858 240 N CB -0.770 37.142 38.487 -0.959 0.000 0.989 240 N HN 0.275 nan 8.380 nan 0.000 0.426 241 F N 1.379 121.037 119.950 -0.487 0.000 2.206 241 F HA 0.023 4.550 4.527 0.000 0.000 0.298 241 F C 2.367 177.887 175.800 -0.467 0.000 1.090 241 F CA 0.858 58.636 58.000 -0.369 0.000 1.323 241 F CB -0.458 38.443 39.000 -0.166 0.000 1.028 241 F HN 0.001 nan 8.300 nan 0.000 0.492 242 A N -0.238 122.225 122.820 -0.595 0.000 1.902 242 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 242 A C 2.122 179.469 177.584 -0.395 0.000 1.181 242 A CA 1.866 53.513 52.037 -0.650 0.000 0.623 242 A CB -0.919 17.322 19.000 -1.265 0.000 0.818 242 A HN 0.435 nan 8.150 nan 0.000 0.443 243 E N -0.269 119.670 120.200 -0.435 0.000 2.058 243 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 243 E C 1.846 178.333 176.600 -0.190 0.000 0.997 243 E CA 1.662 57.803 56.400 -0.431 0.000 0.801 243 E CB -0.199 29.198 29.700 -0.505 0.000 0.746 243 E HN 0.281 nan 8.360 nan 0.000 0.450 244 V N 0.901 120.713 119.914 -0.170 0.000 2.343 244 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 244 V C 2.435 178.580 176.094 0.084 0.000 1.051 244 V CA 1.697 63.958 62.300 -0.066 0.000 1.036 244 V CB -0.377 31.259 31.823 -0.312 0.000 0.654 244 V HN 0.437 nan 8.190 nan 0.000 0.451 245 M N -0.590 119.017 119.600 0.012 0.000 2.159 245 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 245 M C 2.271 178.664 176.300 0.155 0.000 1.063 245 M CA 1.899 57.247 55.300 0.079 0.000 1.110 245 M CB -1.778 30.834 32.600 0.020 0.000 1.374 245 M HN 0.384 nan 8.290 nan 0.000 0.411 246 T N -0.563 114.065 114.554 0.124 0.000 2.684 246 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 246 T C 1.786 176.641 174.700 0.259 0.000 1.036 246 T CA 1.546 63.751 62.100 0.175 0.000 1.148 246 T CB -0.611 68.362 68.868 0.175 0.000 0.863 246 T HN 0.420 nan 8.240 nan 0.000 0.436 247 H N 0.894 120.114 119.070 0.251 0.000 2.460 247 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 247 H C 1.090 176.387 175.328 -0.051 0.000 1.103 247 H CA 1.531 57.678 56.048 0.164 0.000 1.292 247 H CB -0.099 29.800 29.762 0.228 0.000 1.376 247 H HN 0.500 nan 8.280 nan 0.000 0.531 248 H N -1.295 117.907 119.070 0.220 0.000 2.542 248 H HA 0.257 4.813 4.556 -0.000 0.000 0.283 248 H C 1.143 176.495 175.328 0.040 0.000 1.059 248 H CA 0.483 56.606 56.048 0.125 0.000 1.162 248 H CB 0.431 30.282 29.762 0.149 0.000 1.539 248 H HN 0.484 nan 8.280 nan 0.000 0.543 249 G N 1.592 110.460 108.800 0.113 0.000 2.323 249 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.292 249 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.292 249 G C -0.088 174.860 174.900 0.081 0.000 1.040 249 G CA 0.380 45.520 45.100 0.067 0.000 0.942 249 G HN 0.392 nan 8.290 nan 0.000 0.506 250 K N -0.991 119.475 120.400 0.110 0.000 2.378 250 K HA 0.790 5.110 4.320 -0.000 0.000 0.244 250 K C 0.384 177.032 176.600 0.080 0.000 1.039 250 K CA -1.077 55.266 56.287 0.093 0.000 0.863 250 K CB 1.900 34.458 32.500 0.096 0.000 1.326 250 K HN 0.500 nan 8.250 nan 0.000 0.460 251 R N -0.149 120.396 120.500 0.074 0.000 2.855 251 R HA 0.510 4.850 4.340 -0.000 0.000 0.266 251 R C -0.829 175.513 176.300 0.070 0.000 1.034 251 R CA -0.956 55.180 56.100 0.061 0.000 0.944 251 R CB 0.541 30.882 30.300 0.068 0.000 1.219 251 R HN 0.358 nan 8.270 nan 0.000 0.474 252 L N 1.119 122.381 121.223 0.066 0.000 2.452 252 L HA 0.359 4.699 4.340 -0.000 0.000 0.267 252 L C -1.967 174.985 176.870 0.136 0.000 1.188 252 L CA -2.033 52.873 54.840 0.110 0.000 0.821 252 L CB 0.471 42.595 42.059 0.109 0.000 1.102 252 L HN 0.447 nan 8.230 nan 0.000 0.470 253 P HA 0.131 nan 4.420 nan 0.000 0.277 253 P C -0.958 176.409 177.300 0.110 0.000 1.240 253 P CA -0.446 62.725 63.100 0.119 0.000 0.798 253 P CB 0.637 32.464 31.700 0.213 0.000 0.979 254 N N 0.554 119.262 118.700 0.013 0.000 2.491 254 N HA 0.090 4.830 4.740 -0.000 0.000 0.279 254 N C 0.692 176.124 175.510 -0.130 0.000 1.236 254 N CA -0.354 52.725 53.050 0.050 0.000 0.982 254 N CB 0.321 38.857 38.487 0.082 0.000 1.194 254 N HN 0.274 nan 8.380 nan 0.000 0.582 255 Y N 1.832 122.028 120.300 -0.173 0.000 2.070 255 Y HA -0.226 4.324 4.550 -0.000 0.000 0.280 255 Y C 2.245 178.059 175.900 -0.142 0.000 1.148 255 Y CA 2.117 60.041 58.100 -0.292 0.000 1.125 255 Y CB -0.760 37.804 38.460 0.172 0.000 0.975 255 Y HN 0.667 nan 8.280 nan 0.000 0.492 256 N N 0.553 119.296 118.700 0.071 0.000 2.137 256 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 256 N C 1.520 177.014 175.510 -0.027 0.000 1.017 256 N CA 2.089 55.130 53.050 -0.015 0.000 0.859 256 N CB -0.953 37.521 38.487 -0.023 0.000 1.002 256 N HN 0.516 nan 8.380 nan 0.000 0.428 257 E N -0.591 119.539 120.200 -0.116 0.000 2.047 257 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 257 E C 1.658 178.307 176.600 0.082 0.000 0.987 257 E CA 0.814 57.078 56.400 -0.227 0.000 0.799 257 E CB -0.292 29.084 29.700 -0.539 0.000 0.752 257 E HN 0.314 nan 8.360 nan 0.000 0.449 258 F N 2.314 122.191 119.950 -0.123 0.000 2.075 258 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 258 F C 2.618 178.446 175.800 0.048 0.000 1.113 258 F CA 2.156 60.099 58.000 -0.095 0.000 1.218 258 F CB -0.203 38.533 39.000 -0.439 0.000 0.984 258 F HN -0.050 nan 8.300 nan 0.000 0.472 259 Q N 0.087 120.012 119.800 0.208 0.000 2.297 259 Q HA -0.132 4.208 4.340 -0.000 0.000 0.208 259 Q C 1.861 177.951 176.000 0.149 0.000 0.981 259 Q CA 1.539 57.448 55.803 0.177 0.000 0.876 259 Q CB -0.572 28.215 28.738 0.080 0.000 0.921 259 Q HN 0.413 nan 8.270 nan 0.000 0.446 260 A N 1.605 124.506 122.820 0.136 0.000 1.871 260 A HA 0.038 4.358 4.320 -0.000 0.000 0.211 260 A C 2.131 179.876 177.584 0.268 0.000 1.207 260 A CA 0.772 52.918 52.037 0.181 0.000 0.620 260 A CB -0.639 18.432 19.000 0.118 0.000 0.860 260 A HN 0.489 nan 8.150 nan 0.000 0.450 261 L N -1.372 119.921 121.223 0.116 0.000 2.079 261 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 261 L C 2.080 179.021 176.870 0.118 0.000 1.081 261 L CA 2.548 57.413 54.840 0.041 0.000 0.752 261 L CB -0.717 41.347 42.059 0.008 0.000 0.896 261 L HN 0.199 nan 8.230 nan 0.000 0.433 262 A N -1.254 121.514 122.820 -0.086 0.000 2.275 262 A HA 0.205 4.525 4.320 -0.000 0.000 0.212 262 A C 0.868 178.464 177.584 0.020 0.000 1.201 262 A CA -0.485 51.467 52.037 -0.141 0.000 0.843 262 A CB -0.853 17.855 19.000 -0.487 0.000 0.873 262 A HN 0.430 nan 8.150 nan 0.000 0.492 263 F N 0.810 120.762 119.950 0.004 0.000 2.602 263 F HA 0.350 4.877 4.527 -0.000 0.000 0.367 263 F C 1.390 177.072 175.800 -0.196 0.000 1.126 263 F CA 1.537 59.502 58.000 -0.057 0.000 1.321 263 F CB 0.476 39.469 39.000 -0.013 0.000 1.094 263 F HN 0.367 nan 8.300 nan 0.000 0.594 264 G N 2.720 110.888 108.800 -1.055 0.000 2.213 264 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 264 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 264 G C 0.503 175.169 174.900 -0.390 0.000 0.991 264 G CA 0.111 44.753 45.100 -0.763 0.000 0.629 264 G HN 0.963 nan 8.290 nan 0.000 0.517 265 T N 1.389 115.794 114.554 -0.249 0.000 2.802 265 T HA 0.465 4.815 4.350 -0.000 0.000 0.305 265 T C 0.881 175.512 174.700 -0.114 0.000 1.053 265 T CA 1.090 63.132 62.100 -0.096 0.000 1.058 265 T CB 0.306 69.197 68.868 0.040 0.000 0.988 265 T HN 0.347 nan 8.240 nan 0.000 0.539 266 T N 5.282 119.807 114.554 -0.048 0.000 2.752 266 T HA 0.181 4.531 4.350 -0.000 0.000 0.295 266 T C 0.181 174.906 174.700 0.042 0.000 0.923 266 T CA -0.590 61.482 62.100 -0.046 0.000 1.112 266 T CB 0.231 69.044 68.868 -0.092 0.000 0.884 266 T HN 0.504 nan 8.240 nan 0.000 0.525 267 E N 1.938 122.136 120.200 -0.003 0.000 2.374 267 E HA 0.403 4.753 4.350 -0.000 0.000 0.260 267 E C 0.971 177.591 176.600 0.034 0.000 1.101 267 E CA -0.319 56.095 56.400 0.022 0.000 0.907 267 E CB 0.448 30.151 29.700 0.006 0.000 1.014 267 E HN 0.816 nan 8.360 nan 0.000 0.427 268 A N 1.363 124.203 122.820 0.033 0.000 2.783 268 A HA -0.188 4.132 4.320 -0.000 0.000 0.292 268 A C 0.078 177.682 177.584 0.033 0.000 1.495 268 A CA 1.581 53.631 52.037 0.022 0.000 0.787 268 A CB -2.057 16.954 19.000 0.019 0.000 1.017 268 A HN 0.427 nan 8.150 nan 0.000 0.516 269 T N -0.273 114.322 114.554 0.068 0.000 2.906 269 T HA 0.729 5.079 4.350 -0.000 0.000 0.295 269 T C -0.086 174.683 174.700 0.115 0.000 1.061 269 T CA 0.149 62.328 62.100 0.132 0.000 1.000 269 T CB 1.998 70.998 68.868 0.221 0.000 1.103 269 T HN 0.546 nan 8.240 nan 0.000 0.486 270 S N 0.261 116.022 115.700 0.103 0.000 2.667 270 S HA 0.483 4.953 4.470 -0.000 0.000 0.292 270 S C 1.388 176.054 174.600 0.110 0.000 1.126 270 S CA -0.665 57.498 58.200 -0.061 0.000 0.881 270 S CB 1.857 65.001 63.200 -0.092 0.000 1.132 270 S HN 0.743 nan 8.310 nan 0.000 0.492 271 S N 0.870 116.540 115.700 -0.051 0.000 2.368 271 S HA 0.161 4.631 4.470 -0.000 0.000 0.225 271 S C 1.082 175.817 174.600 0.225 0.000 1.030 271 S CA 1.764 60.083 58.200 0.198 0.000 0.999 271 S CB -1.082 62.203 63.200 0.141 0.000 0.844 271 S HN 1.690 nan 8.310 nan 0.000 0.459 272 G N -0.616 108.310 108.800 0.209 0.000 2.782 272 G HA2 0.342 4.302 3.960 -0.000 0.000 0.228 272 G HA3 0.342 4.302 3.960 -0.000 0.000 0.228 272 G C 0.649 175.664 174.900 0.192 0.000 1.372 272 G CA -0.300 44.918 45.100 0.196 0.000 0.862 272 G HN 1.847 nan 8.290 nan 0.000 0.547 273 G N -2.544 106.338 108.800 0.137 0.000 2.584 273 G HA2 0.301 4.261 3.960 -0.000 0.000 0.229 273 G HA3 0.301 4.261 3.960 -0.000 0.000 0.229 273 G C 1.185 176.101 174.900 0.026 0.000 1.320 273 G CA 1.760 46.885 45.100 0.042 0.000 0.891 273 G HN 2.728 nan 8.290 nan 0.000 0.573 274 T N -2.882 111.574 114.554 -0.164 0.000 3.001 274 T HA 0.502 4.852 4.350 -0.000 0.000 0.251 274 T C 0.344 174.655 174.700 -0.649 0.000 1.040 274 T CA 1.508 63.521 62.100 -0.144 0.000 0.985 274 T CB 0.547 69.383 68.868 -0.053 0.000 1.011 274 T HN 1.186 nan 8.240 nan 0.000 0.509 275 D N -0.478 119.155 120.400 -1.279 0.000 2.766 275 D HA 0.355 4.995 4.640 -0.000 0.000 0.244 275 D C -1.907 173.780 176.300 -1.022 0.000 1.198 275 D CA -0.507 52.525 54.000 -1.613 0.000 0.739 275 D CB 1.752 42.136 40.800 -0.693 0.000 1.379 275 D HN -0.011 nan 8.370 nan 0.000 0.437 276 V N 4.058 123.528 119.914 -0.740 0.000 2.305 276 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 276 V C -1.603 174.430 176.094 -0.102 0.000 1.020 276 V CA -0.961 61.220 62.300 -0.199 0.000 0.811 276 V CB 1.290 33.144 31.823 0.052 0.000 1.031 276 V HN 0.493 nan 8.190 nan 0.000 0.439 277 P HA 0.144 nan 4.420 nan 0.000 0.238 277 P C 0.450 177.724 177.300 -0.043 0.000 1.183 277 P CA 0.492 63.552 63.100 -0.068 0.000 0.813 277 P CB 0.766 32.412 31.700 -0.089 0.000 0.944 278 T N -0.030 114.485 114.554 -0.065 0.000 2.900 278 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 278 T C -0.566 174.057 174.700 -0.128 0.000 1.044 278 T CA -0.397 61.639 62.100 -0.106 0.000 0.995 278 T CB 1.658 70.439 68.868 -0.145 0.000 1.072 278 T HN -0.052 nan 8.240 nan 0.000 0.473 279 T N 0.165 114.611 114.554 -0.180 0.000 2.851 279 T HA 0.478 4.828 4.350 -0.000 0.000 0.298 279 T C 1.469 175.962 174.700 -0.346 0.000 0.977 279 T CA 0.132 62.132 62.100 -0.167 0.000 1.126 279 T CB 0.592 69.364 68.868 -0.160 0.000 0.916 279 T HN 1.212 nan 8.240 nan 0.000 0.529 280 G N 1.815 110.499 108.800 -0.194 0.000 2.168 280 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 280 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 280 G C 0.065 174.358 174.900 -1.011 0.000 0.977 280 G CA 0.140 44.939 45.100 -0.502 0.000 0.659 280 G HN 0.980 nan 8.290 nan 0.000 0.533 281 V N -0.017 119.579 119.914 -0.531 0.000 3.096 281 V HA 0.535 4.655 4.120 -0.000 0.000 0.319 281 V C 0.525 176.638 176.094 0.032 0.000 1.103 281 V CA -1.493 60.617 62.300 -0.317 0.000 1.016 281 V CB 1.611 33.313 31.823 -0.202 0.000 1.090 281 V HN 0.238 nan 8.190 nan 0.000 0.449 282 N N 1.359 120.188 118.700 0.216 0.000 2.518 282 N HA 0.249 4.989 4.740 -0.000 0.000 0.266 282 N C 0.228 175.801 175.510 0.105 0.000 1.196 282 N CA 0.269 53.467 53.050 0.247 0.000 0.947 282 N CB 1.290 39.913 38.487 0.227 0.000 1.098 282 N HN 0.959 nan 8.380 nan 0.000 0.450 283 G N -0.168 108.688 108.800 0.094 0.000 2.539 283 G HA2 0.089 4.049 3.960 -0.000 0.000 0.258 283 G HA3 0.089 4.049 3.960 -0.000 0.000 0.258 283 G C -0.192 174.673 174.900 -0.058 0.000 1.202 283 G CA -0.390 44.698 45.100 -0.021 0.000 0.851 283 G HN 0.406 nan 8.290 nan 0.000 0.556 284 T N 0.906 115.377 114.554 -0.139 0.000 2.891 284 T HA 0.379 4.729 4.350 -0.000 0.000 0.258 284 T C 1.471 176.110 174.700 -0.102 0.000 0.942 284 T CA 1.352 63.380 62.100 -0.119 0.000 1.200 284 T CB -0.276 68.500 68.868 -0.154 0.000 0.922 284 T HN 1.687 nan 8.240 nan 0.000 0.585 285 G N 2.355 111.131 108.800 -0.040 0.000 2.176 285 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.232 285 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.232 285 G C 0.364 175.273 174.900 0.016 0.000 0.986 285 G CA -0.290 44.803 45.100 -0.012 0.000 0.643 285 G HN 1.134 nan 8.290 nan 0.000 0.522 286 A N 0.574 123.409 122.820 0.025 0.000 2.598 286 A HA 0.479 4.799 4.320 -0.000 0.000 0.239 286 A C 1.702 179.338 177.584 0.085 0.000 1.032 286 A CA 2.038 54.123 52.037 0.080 0.000 0.760 286 A CB 0.140 19.214 19.000 0.123 0.000 0.946 286 A HN 1.728 nan 8.150 nan 0.000 0.512 287 T N -0.722 113.894 114.554 0.102 0.000 3.037 287 T HA 0.254 4.604 4.350 -0.000 0.000 0.251 287 T C 0.615 175.358 174.700 0.071 0.000 1.079 287 T CA 0.698 62.843 62.100 0.076 0.000 1.067 287 T CB -0.339 68.571 68.868 0.070 0.000 0.948 287 T HN 1.081 nan 8.240 nan 0.000 0.496 288 S N 0.684 116.453 115.700 0.115 0.000 2.566 288 S HA 0.845 5.315 4.470 -0.000 0.000 0.298 288 S C -0.175 174.462 174.600 0.062 0.000 1.083 288 S CA -0.960 57.270 58.200 0.050 0.000 0.978 288 S CB 1.655 64.857 63.200 0.003 0.000 1.073 288 S HN 0.579 nan 8.310 nan 0.000 0.491 289 A N 2.405 125.176 122.820 -0.082 0.000 2.386 289 A HA 0.404 4.724 4.320 -0.000 0.000 0.248 289 A C 1.249 178.758 177.584 -0.125 0.000 1.082 289 A CA -0.601 51.382 52.037 -0.090 0.000 0.789 289 A CB -0.191 18.668 19.000 -0.235 0.000 1.025 289 A HN 1.198 nan 8.150 nan 0.000 0.490 290 W N 2.472 123.821 121.300 0.082 0.000 2.342 290 W HA -0.227 4.433 4.660 0.000 0.000 0.297 290 W C 0.971 177.534 176.519 0.074 0.000 1.213 290 W CA 1.325 58.788 57.345 0.197 0.000 1.251 290 W CB -0.936 28.640 29.460 0.193 0.000 1.136 290 W HN 0.841 nan 8.180 nan 0.000 0.526 291 N N 1.641 119.787 118.700 -0.922 0.000 2.512 291 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 291 N C 1.430 176.623 175.510 -0.528 0.000 1.073 291 N CA 1.052 53.543 53.050 -0.932 0.000 0.911 291 N CB -0.761 36.885 38.487 -1.402 0.000 0.964 291 N HN 0.191 nan 8.380 nan 0.000 0.447 292 I N 0.317 120.499 120.570 -0.647 0.000 2.493 292 I HA -0.100 4.070 4.170 -0.000 0.000 0.254 292 I C 0.375 176.091 176.117 -0.669 0.000 1.160 292 I CA 0.731 61.593 61.300 -0.730 0.000 1.445 292 I CB -0.878 36.545 38.000 -0.961 0.000 1.086 292 I HN -0.069 nan 8.210 nan 0.000 0.433 293 F N 0.804 120.743 119.950 -0.019 0.000 2.975 293 F HA 0.293 4.820 4.527 -0.000 0.000 0.311 293 F C 0.618 176.456 175.800 0.064 0.000 1.239 293 F CA -0.492 57.523 58.000 0.025 0.000 1.282 293 F CB -0.604 38.441 39.000 0.074 0.000 1.071 293 F HN -0.273 nan 8.300 nan 0.000 0.516 294 T N 0.467 115.077 114.554 0.093 0.000 2.779 294 T HA 0.396 4.746 4.350 -0.000 0.000 0.280 294 T C 0.324 175.024 174.700 -0.001 0.000 0.987 294 T CA -0.662 61.498 62.100 0.100 0.000 0.966 294 T CB 1.233 70.159 68.868 0.098 0.000 0.933 294 T HN 0.348 nan 8.240 nan 0.000 0.442 295 S N 2.784 118.488 115.700 0.006 0.000 2.634 295 S HA 0.299 4.769 4.470 -0.000 0.000 0.261 295 S C 1.485 175.977 174.600 -0.180 0.000 1.271 295 S CA -0.767 57.386 58.200 -0.078 0.000 0.985 295 S CB 0.764 63.970 63.200 0.011 0.000 0.968 295 S HN 0.726 nan 8.310 nan 0.000 0.568 296 K N -0.224 119.929 120.400 -0.411 0.000 2.218 296 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 296 K C 0.322 176.518 176.600 -0.674 0.000 1.046 296 K CA 1.466 57.351 56.287 -0.669 0.000 0.933 296 K CB -0.075 31.773 32.500 -1.087 0.000 0.728 296 K HN 0.835 nan 8.250 nan 0.000 0.454 297 W N 0.163 121.393 121.300 -0.117 0.000 3.123 297 W HA 0.280 4.940 4.660 -0.000 0.000 0.383 297 W C 0.702 177.219 176.519 -0.004 0.000 1.102 297 W CA 0.366 57.598 57.345 -0.189 0.000 1.865 297 W CB 0.246 29.437 29.460 -0.449 0.000 1.111 297 W HN 0.366 nan 8.180 nan 0.000 0.621 298 G N 1.120 110.009 108.800 0.149 0.000 2.137 298 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.237 298 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.237 298 G C -0.091 174.860 174.900 0.085 0.000 1.002 298 G CA -0.091 45.094 45.100 0.142 0.000 0.702 298 G HN -0.016 nan 8.290 nan 0.000 0.515 299 V N 0.661 120.621 119.914 0.078 0.000 2.479 299 V HA 0.331 4.451 4.120 -0.000 0.000 0.281 299 V C 1.067 177.199 176.094 0.064 0.000 1.031 299 V CA -0.237 62.079 62.300 0.027 0.000 1.038 299 V CB 1.542 33.386 31.823 0.035 0.000 0.981 299 V HN 0.222 nan 8.190 nan 0.000 0.478 300 V N 6.174 126.102 119.914 0.023 0.000 2.383 300 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 300 V C 0.408 176.643 176.094 0.236 0.000 1.036 300 V CA -0.048 62.359 62.300 0.178 0.000 0.889 300 V CB 0.707 32.617 31.823 0.145 0.000 0.985 300 V HN 1.111 nan 8.190 nan 0.000 0.459 301 Q N 2.830 122.831 119.800 0.337 0.000 2.479 301 Q HA -0.245 4.095 4.340 -0.000 0.000 0.282 301 Q C 1.292 177.406 176.000 0.189 0.000 1.279 301 Q CA 0.619 56.607 55.803 0.308 0.000 0.815 301 Q CB -1.554 27.339 28.738 0.258 0.000 1.204 301 Q HN 1.037 nan 8.270 nan 0.000 0.444 302 A N 0.005 122.934 122.820 0.181 0.000 1.948 302 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 302 A C 1.064 178.702 177.584 0.090 0.000 1.177 302 A CA 1.840 53.929 52.037 0.087 0.000 0.636 302 A CB 0.078 19.104 19.000 0.044 0.000 0.815 302 A HN 0.932 nan 8.150 nan 0.000 0.449 303 S N -5.093 110.648 115.700 0.068 0.000 2.579 303 S HA 0.534 5.004 4.470 -0.000 0.000 0.272 303 S C 0.474 174.886 174.600 -0.312 0.000 1.141 303 S CA 0.371 58.562 58.200 -0.015 0.000 0.843 303 S CB 1.069 64.302 63.200 0.055 0.000 1.122 303 S HN 2.006 nan 8.310 nan 0.000 0.468 304 G N -0.135 108.430 108.800 -0.391 0.000 2.225 304 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 304 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 304 G C 0.622 175.194 174.900 -0.547 0.000 1.024 304 G CA 0.472 45.245 45.100 -0.545 0.000 0.784 304 G HN 1.142 nan 8.290 nan 0.000 0.507 305 C N -2.061 117.035 119.300 -0.339 0.000 2.508 305 C HA 0.707 5.167 4.460 -0.000 0.000 0.407 305 C C 0.588 175.634 174.990 0.092 0.000 1.494 305 C CA 0.171 59.144 59.018 -0.076 0.000 2.531 305 C CB -0.214 27.514 27.740 -0.019 0.000 2.480 305 C HN 0.413 nan 8.230 nan 0.000 0.614 306 L N -0.509 120.727 121.223 0.022 0.000 2.401 306 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 306 L C -1.425 175.412 176.870 -0.056 0.000 0.991 306 L CA -0.052 54.825 54.840 0.062 0.000 0.818 306 L CB 0.944 43.114 42.059 0.186 0.000 1.321 306 L HN 0.417 nan 8.230 nan 0.000 0.413 307 W N 1.613 122.872 121.300 -0.068 0.000 2.223 307 W HA 0.312 4.971 4.660 -0.000 0.000 0.334 307 W C 0.840 177.199 176.519 -0.268 0.000 1.334 307 W CA 0.238 57.446 57.345 -0.229 0.000 1.246 307 W CB 0.543 29.769 29.460 -0.391 0.000 1.184 307 W HN 0.321 nan 8.180 nan 0.000 0.563 308 T N 3.767 118.320 114.554 -0.003 0.000 2.837 308 T HA 0.257 4.607 4.350 -0.000 0.000 0.285 308 T C -0.359 174.253 174.700 -0.147 0.000 0.984 308 T CA -0.601 61.476 62.100 -0.038 0.000 1.049 308 T CB 0.353 69.319 68.868 0.163 0.000 0.947 308 T HN 0.354 nan 8.240 nan 0.000 0.472 309 W N 2.725 123.891 121.300 -0.223 0.000 2.148 309 W HA 0.452 5.112 4.660 -0.000 0.000 0.347 309 W C 1.164 177.639 176.519 -0.073 0.000 1.288 309 W CA -0.507 56.703 57.345 -0.225 0.000 1.252 309 W CB 0.496 29.848 29.460 -0.180 0.000 1.156 309 W HN 0.884 nan 8.180 nan 0.000 0.580 310 G N 0.916 109.864 108.800 0.247 0.000 2.601 310 G HA2 0.159 4.119 3.960 -0.000 0.000 0.317 310 G HA3 0.159 4.119 3.960 -0.000 0.000 0.317 310 G C -0.732 174.347 174.900 0.299 0.000 1.246 310 G CA -0.769 44.500 45.100 0.281 0.000 1.012 310 G HN 0.466 nan 8.290 nan 0.000 0.494 311 N N -0.791 118.071 118.700 0.270 0.000 2.458 311 N HA 0.242 4.982 4.740 -0.000 0.000 0.274 311 N C -0.668 174.964 175.510 0.203 0.000 1.242 311 N CA -0.221 52.997 53.050 0.279 0.000 0.904 311 N CB 0.490 39.120 38.487 0.238 0.000 1.206 311 N HN 0.419 nan 8.380 nan 0.000 0.510 312 E N -0.375 119.849 120.200 0.041 0.000 2.314 312 E HA 0.403 4.753 4.350 -0.000 0.000 0.272 312 E C -1.689 174.814 176.600 -0.161 0.000 0.884 312 E CA -0.503 55.960 56.400 0.104 0.000 0.753 312 E CB 0.747 30.615 29.700 0.279 0.000 1.213 312 E HN 0.003 nan 8.360 nan 0.000 0.432 313 F N 2.288 122.252 119.950 0.025 0.000 2.508 313 F HA 0.910 5.437 4.527 -0.000 0.000 0.325 313 F C 0.864 176.657 175.800 -0.011 0.000 1.090 313 F CA 0.237 58.203 58.000 -0.057 0.000 0.945 313 F CB 2.614 41.504 39.000 -0.183 0.000 1.156 313 F HN 0.613 nan 8.300 nan 0.000 0.463 314 G N 0.265 109.146 108.800 0.135 0.000 2.324 314 G HA2 0.502 4.462 3.960 -0.000 0.000 0.293 314 G HA3 0.502 4.462 3.960 -0.000 0.000 0.293 314 G C -0.361 174.474 174.900 -0.108 0.000 1.297 314 G CA 0.268 45.319 45.100 -0.081 0.000 0.853 314 G HN 1.427 nan 8.290 nan 0.000 0.535 315 G N -1.776 106.863 108.800 -0.269 0.000 2.514 315 G HA2 0.081 4.041 3.960 -0.000 0.000 0.265 315 G HA3 0.081 4.041 3.960 -0.000 0.000 0.265 315 G C 0.233 175.089 174.900 -0.072 0.000 1.150 315 G CA 0.664 45.676 45.100 -0.147 0.000 0.959 315 G HN 1.878 nan 8.290 nan 0.000 0.556 316 V N 3.430 123.323 119.914 -0.035 0.000 2.455 316 V HA 0.339 4.459 4.120 -0.000 0.000 0.273 316 V C 0.418 176.439 176.094 -0.122 0.000 1.045 316 V CA -0.576 61.690 62.300 -0.057 0.000 0.976 316 V CB 0.946 32.766 31.823 -0.005 0.000 0.993 316 V HN 0.603 nan 8.190 nan 0.000 0.475 317 N N 3.282 121.919 118.700 -0.105 0.000 2.493 317 N HA 0.401 5.141 4.740 -0.000 0.000 0.275 317 N C 0.434 175.860 175.510 -0.141 0.000 1.186 317 N CA -0.002 52.973 53.050 -0.125 0.000 0.978 317 N CB 1.519 39.941 38.487 -0.108 0.000 1.184 317 N HN 0.721 nan 8.380 nan 0.000 0.487 318 G N -0.780 107.927 108.800 -0.155 0.000 2.525 318 G HA2 0.473 4.433 3.960 -0.000 0.000 0.287 318 G HA3 0.473 4.433 3.960 -0.000 0.000 0.287 318 G C -0.423 174.378 174.900 -0.165 0.000 1.350 318 G CA -0.480 44.536 45.100 -0.139 0.000 1.039 318 G HN 0.647 nan 8.290 nan 0.000 0.513 319 A N -0.381 122.347 122.820 -0.154 0.000 2.546 319 A HA 0.380 4.700 4.320 -0.000 0.000 0.243 319 A C 1.054 178.403 177.584 -0.392 0.000 1.063 319 A CA 0.205 52.124 52.037 -0.196 0.000 0.757 319 A CB -0.041 18.881 19.000 -0.130 0.000 0.991 319 A HN 0.599 nan 8.150 nan 0.000 0.503 320 S N 2.396 117.834 115.700 -0.436 0.000 4.053 320 S HA 0.232 4.702 4.470 -0.000 0.000 0.184 320 S C 0.200 174.310 174.600 -0.818 0.000 1.324 320 S CA 0.544 58.257 58.200 -0.812 0.000 0.956 320 S CB -1.131 61.820 63.200 -0.415 0.000 1.503 320 S HN 0.824 nan 8.310 nan 0.000 0.440 321 E N -0.250 119.463 120.200 -0.811 0.000 2.422 321 E HA 0.230 4.580 4.350 -0.000 0.000 0.280 321 E C -1.605 174.945 176.600 -0.083 0.000 1.091 321 E CA -1.052 55.239 56.400 -0.181 0.000 0.849 321 E CB 0.427 30.119 29.700 -0.012 0.000 1.353 321 E HN 0.152 nan 8.360 nan 0.000 0.449 322 Y N 0.780 121.189 120.300 0.182 0.000 2.402 322 Y HA 0.323 4.873 4.550 -0.000 0.000 0.333 322 Y C 0.044 175.982 175.900 0.063 0.000 1.076 322 Y CA 0.536 58.721 58.100 0.142 0.000 1.299 322 Y CB 1.545 40.080 38.460 0.125 0.000 1.197 322 Y HN 0.350 nan 8.280 nan 0.000 0.517 323 T N 2.181 116.819 114.554 0.141 0.000 2.881 323 T HA 0.542 4.892 4.350 -0.000 0.000 0.291 323 T C -0.256 174.503 174.700 0.099 0.000 0.990 323 T CA -0.897 61.258 62.100 0.093 0.000 0.976 323 T CB 1.358 70.251 68.868 0.042 0.000 0.970 323 T HN 0.686 nan 8.240 nan 0.000 0.438 324 A N 3.659 126.532 122.820 0.088 0.000 3.015 324 A HA 0.352 4.672 4.320 -0.000 0.000 0.293 324 A C 0.985 178.605 177.584 0.060 0.000 1.572 324 A CA -0.737 51.341 52.037 0.068 0.000 1.274 324 A CB -0.662 18.371 19.000 0.055 0.000 1.156 324 A HN 0.751 nan 8.150 nan 0.000 0.562 325 N N 0.126 118.870 118.700 0.074 0.000 2.282 325 N HA -0.035 4.705 4.740 -0.000 0.000 0.240 325 N C 0.403 175.977 175.510 0.107 0.000 1.182 325 N CA 0.480 53.590 53.050 0.101 0.000 0.874 325 N CB -0.394 38.176 38.487 0.139 0.000 1.126 325 N HN 0.287 nan 8.380 nan 0.000 0.516 326 T N -3.781 110.778 114.554 0.009 0.000 3.244 326 T HA 0.379 4.729 4.350 -0.000 0.000 0.254 326 T C 1.186 175.798 174.700 -0.147 0.000 1.024 326 T CA -0.022 61.975 62.100 -0.172 0.000 0.920 326 T CB -0.653 68.038 68.868 -0.294 0.000 1.042 326 T HN 0.332 nan 8.240 nan 0.000 0.572 327 G N 0.932 109.723 108.800 -0.015 0.000 2.198 327 G HA2 0.118 4.078 3.960 -0.000 0.000 0.260 327 G HA3 0.118 4.078 3.960 -0.000 0.000 0.260 327 G C 0.826 175.719 174.900 -0.012 0.000 1.025 327 G CA -0.043 45.060 45.100 0.005 0.000 0.769 327 G HN 1.863 nan 8.290 nan 0.000 0.507 328 G N -1.121 107.669 108.800 -0.017 0.000 2.368 328 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.290 328 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.290 328 G C 0.195 175.079 174.900 -0.027 0.000 1.098 328 G CA 0.668 45.761 45.100 -0.011 0.000 1.073 328 G HN 1.296 nan 8.290 nan 0.000 0.511 329 R N -0.170 120.298 120.500 -0.054 0.000 2.648 329 R HA 0.501 4.841 4.340 -0.000 0.000 0.341 329 R C 0.896 177.162 176.300 -0.055 0.000 1.154 329 R CA 0.168 56.231 56.100 -0.061 0.000 1.228 329 R CB 0.645 30.884 30.300 -0.101 0.000 1.311 329 R HN 1.820 nan 8.270 nan 0.000 0.659 330 G N 0.302 109.088 108.800 -0.022 0.000 2.549 330 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.404 330 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.404 330 G C -0.872 174.049 174.900 0.036 0.000 1.292 330 G CA -0.855 44.250 45.100 0.007 0.000 0.935 330 G HN 0.130 nan 8.290 nan 0.000 0.512 331 S N -1.019 114.744 115.700 0.105 0.000 2.536 331 S HA 0.791 5.261 4.470 -0.000 0.000 0.287 331 S C 0.318 175.020 174.600 0.169 0.000 1.101 331 S CA -0.094 58.207 58.200 0.169 0.000 0.950 331 S CB 1.795 65.169 63.200 0.290 0.000 1.056 331 S HN 1.918 nan 8.310 nan 0.000 0.481 332 V N 0.799 120.763 119.914 0.083 0.000 2.973 332 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 332 V C -1.073 174.953 176.094 -0.113 0.000 1.066 332 V CA -0.665 61.636 62.300 0.000 0.000 1.021 332 V CB 1.174 33.000 31.823 0.005 0.000 1.076 332 V HN 0.923 nan 8.190 nan 0.000 0.462 333 Y N 2.235 122.327 120.300 -0.347 0.000 2.362 333 Y HA 0.580 5.130 4.550 -0.000 0.000 0.326 333 Y C 0.333 176.067 175.900 -0.277 0.000 1.083 333 Y CA -0.169 57.653 58.100 -0.464 0.000 1.073 333 Y CB 1.306 39.212 38.460 -0.923 0.000 1.211 333 Y HN 1.696 nan 8.280 nan 0.000 0.433 334 A N 3.928 126.493 122.820 -0.424 0.000 2.832 334 A HA -0.306 4.014 4.320 -0.000 0.000 0.280 334 A C 0.070 177.570 177.584 -0.139 0.000 1.464 334 A CA 1.222 53.110 52.037 -0.248 0.000 0.804 334 A CB -2.128 16.815 19.000 -0.095 0.000 1.020 334 A HN 0.824 nan 8.150 nan 0.000 0.563 335 Q N 0.095 119.806 119.800 -0.148 0.000 2.244 335 Q HA 0.441 4.781 4.340 -0.000 0.000 0.278 335 Q C -2.187 173.733 176.000 -0.132 0.000 1.093 335 Q CA -1.052 54.672 55.803 -0.133 0.000 0.916 335 Q CB 0.350 29.019 28.738 -0.115 0.000 1.159 335 Q HN 0.534 nan 8.270 nan 0.000 0.384 336 P HA 0.173 nan 4.420 nan 0.000 0.274 336 P C -1.291 175.975 177.300 -0.057 0.000 1.246 336 P CA -0.350 62.715 63.100 -0.057 0.000 0.795 336 P CB 0.610 32.317 31.700 0.012 0.000 1.006 337 A N 0.969 123.724 122.820 -0.108 0.000 2.425 337 A HA 0.516 4.836 4.320 -0.000 0.000 0.249 337 A C 0.216 177.618 177.584 -0.303 0.000 1.084 337 A CA -0.174 51.723 52.037 -0.233 0.000 0.781 337 A CB -0.447 18.425 19.000 -0.214 0.000 1.019 337 A HN 0.539 nan 8.150 nan 0.000 0.490 338 A N 2.144 124.607 122.820 -0.595 0.000 2.269 338 A HA 0.607 4.927 4.320 -0.000 0.000 0.302 338 A C 0.839 178.033 177.584 -0.649 0.000 1.266 338 A CA 0.114 51.489 52.037 -1.103 0.000 0.894 338 A CB -0.452 17.521 19.000 -1.712 0.000 1.147 338 A HN 2.217 nan 8.150 nan 0.000 0.537 339 A N 2.472 124.828 122.820 -0.773 0.000 2.613 339 A HA 0.387 4.707 4.320 -0.000 0.000 0.230 339 A C -0.079 176.828 177.584 -1.128 0.000 1.051 339 A CA 0.643 51.937 52.037 -1.240 0.000 0.754 339 A CB -0.197 17.956 19.000 -1.413 0.000 0.979 339 A HN 0.940 nan 8.150 nan 0.000 0.510 340 L N 1.238 121.563 121.223 -1.497 0.000 2.410 340 L HA 0.616 4.956 4.340 -0.000 0.000 0.270 340 L C -1.133 175.064 176.870 -1.121 0.000 0.983 340 L CA -0.199 53.904 54.840 -1.229 0.000 0.822 340 L CB 1.794 42.992 42.059 -1.435 0.000 1.285 340 L HN 0.673 nan 8.230 nan 0.000 0.409 341 F N 0.721 120.380 119.950 -0.485 0.000 2.522 341 F HA 0.740 5.267 4.527 -0.000 0.000 0.324 341 F C 1.082 176.543 175.800 -0.565 0.000 1.077 341 F CA -0.022 57.525 58.000 -0.754 0.000 0.944 341 F CB 2.054 40.035 39.000 -1.699 0.000 1.175 341 F HN 0.592 nan 8.300 nan 0.000 0.468 342 G N 0.498 109.135 108.800 -0.271 0.000 2.279 342 G HA2 0.239 4.199 3.960 -0.000 0.000 0.223 342 G HA3 0.239 4.199 3.960 -0.000 0.000 0.223 342 G C 0.542 175.143 174.900 -0.498 0.000 1.015 342 G CA -0.031 45.025 45.100 -0.074 0.000 0.621 342 G HN 1.950 nan 8.290 nan 0.000 0.506 343 G N -0.549 107.408 108.800 -1.406 0.000 2.728 343 G HA2 0.467 4.427 3.960 -0.000 0.000 0.294 343 G HA3 0.467 4.427 3.960 -0.000 0.000 0.294 343 G C 0.067 173.959 174.900 -1.679 0.000 1.342 343 G CA 0.937 44.841 45.100 -1.994 0.000 0.866 343 G HN 2.384 nan 8.290 nan 0.000 0.534 344 A N -1.593 120.487 122.820 -1.235 0.000 2.504 344 A HA 0.791 5.111 4.320 -0.000 0.000 0.285 344 A C 0.566 177.879 177.584 -0.451 0.000 1.261 344 A CA 0.448 52.044 52.037 -0.735 0.000 0.741 344 A CB 0.075 18.651 19.000 -0.707 0.000 1.327 344 A HN 2.286 nan 8.150 nan 0.000 0.441 345 W N 0.807 121.986 121.300 -0.202 0.000 2.342 345 W HA -0.159 4.501 4.660 -0.000 0.000 0.297 345 W C 0.845 177.295 176.519 -0.114 0.000 1.213 345 W CA 1.863 59.123 57.345 -0.142 0.000 1.251 345 W CB -0.526 28.909 29.460 -0.042 0.000 1.136 345 W HN 0.657 nan 8.180 nan 0.000 0.526 346 N N 0.681 119.033 118.700 -0.579 0.000 2.313 346 N HA 0.179 4.919 4.740 -0.000 0.000 0.207 346 N C 1.312 176.632 175.510 -0.317 0.000 1.141 346 N CA 0.581 53.412 53.050 -0.365 0.000 0.830 346 N CB -0.567 37.601 38.487 -0.533 0.000 1.008 346 N HN 0.335 nan 8.380 nan 0.000 0.481 347 G N -0.378 108.232 108.800 -0.317 0.000 2.838 347 G HA2 0.088 4.048 3.960 -0.000 0.000 0.210 347 G HA3 0.088 4.048 3.960 -0.000 0.000 0.210 347 G C 0.636 175.448 174.900 -0.147 0.000 1.153 347 G CA 0.803 45.753 45.100 -0.250 0.000 0.778 347 G HN 0.739 nan 8.290 nan 0.000 0.539 348 T N -1.002 113.488 114.554 -0.106 0.000 14.213 348 T HA -0.385 3.965 4.350 -0.000 0.000 0.420 348 T C 1.767 176.440 174.700 -0.046 0.000 1.440 348 T CA 2.478 64.547 62.100 -0.051 0.000 2.335 348 T CB -1.724 67.126 68.868 -0.030 0.000 2.754 348 T HN 1.279 nan 8.240 nan 0.000 0.199 349 S N 1.587 117.270 115.700 -0.029 0.000 2.603 349 S HA 0.312 4.782 4.470 -0.000 0.000 0.220 349 S C 2.172 176.760 174.600 -0.020 0.000 0.967 349 S CA 0.774 58.965 58.200 -0.015 0.000 0.920 349 S CB -0.701 62.498 63.200 -0.002 0.000 0.773 349 S HN 0.666 nan 8.310 nan 0.000 0.529 350 L N 1.183 122.381 121.223 -0.041 0.000 2.093 350 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 350 L C 1.579 178.415 176.870 -0.058 0.000 1.085 350 L CA 0.343 55.166 54.840 -0.029 0.000 0.755 350 L CB -0.923 41.125 42.059 -0.020 0.000 0.904 350 L HN 0.250 nan 8.230 nan 0.000 0.435 351 S N -0.805 114.814 115.700 -0.134 0.000 2.598 351 S HA 0.470 4.940 4.470 -0.000 0.000 0.256 351 S C 0.432 174.997 174.600 -0.058 0.000 1.350 351 S CA 0.217 58.302 58.200 -0.191 0.000 0.984 351 S CB 0.875 63.914 63.200 -0.269 0.000 0.930 351 S HN 0.507 nan 8.310 nan 0.000 0.577 352 G N 0.070 108.855 108.800 -0.025 0.000 2.347 352 G HA2 0.064 4.024 3.960 -0.000 0.000 0.477 352 G HA3 0.064 4.024 3.960 -0.000 0.000 0.477 352 G C 0.442 175.456 174.900 0.190 0.000 1.349 352 G CA -0.066 45.078 45.100 0.074 0.000 1.000 352 G HN 1.004 nan 8.290 nan 0.000 0.605 353 S N -0.932 114.887 115.700 0.197 0.000 2.469 353 S HA -0.057 4.413 4.470 -0.000 0.000 0.238 353 S C 1.677 176.554 174.600 0.463 0.000 0.998 353 S CA 1.665 60.035 58.200 0.283 0.000 0.957 353 S CB -0.041 63.251 63.200 0.154 0.000 0.764 353 S HN 0.677 nan 8.310 nan 0.000 0.514 354 R N 0.564 121.290 120.500 0.377 0.000 2.476 354 R HA 0.447 4.787 4.340 -0.000 0.000 0.276 354 R C 0.387 176.958 176.300 0.453 0.000 0.941 354 R CA 0.304 56.687 56.100 0.470 0.000 1.088 354 R CB 0.411 30.898 30.300 0.313 0.000 1.216 354 R HN 0.394 nan 8.270 nan 0.000 0.533 355 A N 1.815 124.808 122.820 0.288 0.000 2.561 355 A HA 0.379 4.699 4.320 -0.000 0.000 0.251 355 A C 0.057 177.737 177.584 0.160 0.000 1.062 355 A CA 0.570 52.712 52.037 0.175 0.000 0.761 355 A CB -0.035 18.965 19.000 0.001 0.000 0.986 355 A HN 0.319 nan 8.150 nan 0.000 0.510 356 A N 2.823 125.695 122.820 0.088 0.000 2.402 356 A HA 0.582 4.902 4.320 -0.000 0.000 0.291 356 A C -1.002 176.352 177.584 -0.382 0.000 1.051 356 A CA -0.431 51.403 52.037 -0.338 0.000 0.716 356 A CB 1.042 19.728 19.000 -0.522 0.000 1.223 356 A HN 1.701 nan 8.150 nan 0.000 0.425 357 L N 2.918 123.689 121.223 -0.752 0.000 2.295 357 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 357 L C -1.088 175.333 176.870 -0.749 0.000 1.018 357 L CA -0.229 54.192 54.840 -0.699 0.000 0.841 357 L CB 0.409 41.816 42.059 -1.087 0.000 1.218 357 L HN 0.733 nan 8.230 nan 0.000 0.424 358 W N 5.884 126.970 121.300 -0.356 0.000 1.899 358 W HA 0.144 4.804 4.660 0.000 0.000 0.325 358 W C -0.333 176.071 176.519 -0.192 0.000 0.737 358 W CA -0.283 56.874 57.345 -0.312 0.000 2.332 358 W CB 0.658 29.970 29.460 -0.246 0.000 2.200 358 W HN 0.801 nan 8.180 nan 0.000 0.530 359 Y N 0.223 120.398 120.300 -0.208 0.000 2.701 359 Y HA 0.241 4.791 4.550 -0.000 0.000 0.275 359 Y C 1.084 176.836 175.900 -0.248 0.000 1.133 359 Y CA 0.429 58.431 58.100 -0.163 0.000 1.241 359 Y CB -0.033 38.346 38.460 -0.134 0.000 1.389 359 Y HN -0.350 nan 8.280 nan 0.000 0.486 360 S N 2.209 117.680 115.700 -0.382 0.000 2.516 360 S HA 0.358 4.828 4.470 -0.000 0.000 0.282 360 S C 0.391 174.492 174.600 -0.831 0.000 1.286 360 S CA 0.057 57.878 58.200 -0.631 0.000 1.066 360 S CB 0.272 63.394 63.200 -0.130 0.000 0.884 360 S HN 0.577 nan 8.310 nan 0.000 0.491 361 G N 3.849 111.723 108.800 -1.544 0.000 2.491 361 G HA2 0.260 4.220 3.960 -0.000 0.000 0.242 361 G HA3 0.260 4.220 3.960 -0.000 0.000 0.242 361 G C -1.370 173.213 174.900 -0.528 0.000 1.266 361 G CA -1.265 43.300 45.100 -0.892 0.000 0.844 361 G HN 0.453 nan 8.290 nan 0.000 0.571 362 P HA -0.105 nan 4.420 nan 0.000 0.229 362 P C 1.450 178.553 177.300 -0.329 0.000 1.150 362 P CA 1.376 64.086 63.100 -0.651 0.000 0.765 362 P CB 0.247 31.387 31.700 -0.933 0.000 0.783 363 S N -2.648 113.077 115.700 0.042 0.000 2.517 363 S HA 0.086 4.556 4.470 -0.000 0.000 0.214 363 S C 0.681 175.581 174.600 0.500 0.000 0.991 363 S CA -0.494 57.898 58.200 0.321 0.000 0.906 363 S CB -0.732 62.684 63.200 0.359 0.000 0.789 363 S HN -0.191 nan 8.310 nan 0.000 0.513 364 F N 3.143 123.269 119.950 0.294 0.000 2.545 364 F HA 0.564 5.091 4.527 -0.000 0.000 0.348 364 F C 0.972 177.074 175.800 0.503 0.000 1.163 364 F CA -1.158 57.090 58.000 0.414 0.000 1.331 364 F CB 0.657 40.025 39.000 0.613 0.000 1.138 364 F HN 0.157 nan 8.300 nan 0.000 0.602 365 S N 3.089 119.007 115.700 0.363 0.000 2.619 365 S HA 0.760 5.230 4.470 -0.000 0.000 0.280 365 S C -1.387 172.992 174.600 -0.369 0.000 1.150 365 S CA -0.374 57.940 58.200 0.191 0.000 0.978 365 S CB 0.136 63.394 63.200 0.096 0.000 1.041 365 S HN 0.349 nan 8.310 nan 0.000 0.485 366 F N 1.671 121.510 119.950 -0.185 0.000 2.631 366 F HA 0.614 5.141 4.527 0.000 0.000 0.308 366 F C 0.880 176.315 175.800 -0.608 0.000 1.097 366 F CA -0.690 56.936 58.000 -0.623 0.000 0.952 366 F CB 1.698 39.963 39.000 -1.226 0.000 1.307 366 F HN 0.649 nan 8.300 nan 0.000 0.450 367 A N 0.890 123.348 122.820 -0.604 0.000 2.239 367 A HA 0.033 4.353 4.320 -0.000 0.000 0.209 367 A C 0.858 178.337 177.584 -0.175 0.000 1.171 367 A CA 1.066 52.916 52.037 -0.312 0.000 0.768 367 A CB -1.036 17.870 19.000 -0.156 0.000 0.790 367 A HN 0.594 nan 8.150 nan 0.000 0.478 368 F N -3.377 116.581 119.950 0.015 0.000 2.682 368 F HA 0.483 5.010 4.527 0.000 0.000 0.308 368 F C -0.292 175.691 175.800 0.305 0.000 1.093 368 F CA -1.339 56.652 58.000 -0.016 0.000 1.244 368 F CB -0.044 38.735 39.000 -0.369 0.000 1.052 368 F HN -0.004 nan 8.300 nan 0.000 0.573 369 F N 2.147 122.121 119.950 0.040 0.000 2.334 369 F HA 0.738 5.264 4.527 -0.000 0.000 0.367 369 F C 0.707 176.329 175.800 -0.297 0.000 1.115 369 F CA -1.941 55.911 58.000 -0.246 0.000 1.116 369 F CB 0.696 39.414 39.000 -0.470 0.000 1.230 369 F HN 0.072 nan 8.300 nan 0.000 0.484 370 G N 1.060 109.762 108.800 -0.164 0.000 3.122 370 G HA2 0.838 4.798 3.960 -0.000 0.000 0.180 370 G HA3 0.838 4.798 3.960 -0.000 0.000 0.180 370 G C -1.548 172.990 174.900 -0.603 0.000 1.279 370 G CA -0.596 44.288 45.100 -0.360 0.000 0.987 370 G HN 0.779 nan 8.290 nan 0.000 0.589 371 A N -0.972 121.682 122.820 -0.276 0.000 2.587 371 A HA 0.833 5.153 4.320 -0.000 0.000 0.293 371 A C -0.860 176.786 177.584 0.105 0.000 1.087 371 A CA -0.612 51.385 52.037 -0.066 0.000 0.692 371 A CB 1.881 20.904 19.000 0.038 0.000 1.291 371 A HN 0.710 nan 8.150 nan 0.000 0.407 372 R N 0.895 121.478 120.500 0.139 0.000 2.532 372 R HA 0.554 4.894 4.340 -0.000 0.000 0.297 372 R C 0.038 176.427 176.300 0.149 0.000 0.984 372 R CA -0.190 56.004 56.100 0.157 0.000 0.884 372 R CB 1.780 32.196 30.300 0.193 0.000 1.182 372 R HN 1.126 nan 8.270 nan 0.000 0.442 373 G N 2.450 111.322 108.800 0.120 0.000 2.467 373 G HA2 0.431 4.391 3.960 -0.000 0.000 0.257 373 G HA3 0.431 4.391 3.960 -0.000 0.000 0.257 373 G C -0.342 174.642 174.900 0.140 0.000 1.227 373 G CA -0.301 44.864 45.100 0.109 0.000 0.835 373 G HN 0.487 nan 8.290 nan 0.000 0.556 374 V N -1.018 118.982 119.914 0.144 0.000 3.102 374 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 374 V C 0.077 176.270 176.094 0.165 0.000 1.135 374 V CA -0.802 61.615 62.300 0.195 0.000 1.022 374 V CB 1.095 33.035 31.823 0.196 0.000 1.056 374 V HN 1.588 nan 8.190 nan 0.000 0.436 375 C N -0.210 119.228 119.300 0.229 0.000 3.321 375 C HA 0.624 5.084 4.460 -0.000 0.000 0.329 375 C C -0.587 174.561 174.990 0.264 0.000 1.394 375 C CA -0.550 58.574 59.018 0.177 0.000 1.291 375 C CB 1.130 28.936 27.740 0.109 0.000 1.606 375 C HN 0.995 nan 8.230 nan 0.000 0.463 376 D N 0.739 121.254 120.400 0.191 0.000 2.378 376 D HA 0.141 4.781 4.640 -0.000 0.000 0.238 376 D C -0.181 176.337 176.300 0.364 0.000 1.180 376 D CA 0.703 54.842 54.000 0.231 0.000 0.895 376 D CB 0.302 41.178 40.800 0.127 0.000 1.192 376 D HN 0.763 nan 8.370 nan 0.000 0.438 377 H N 1.004 120.236 119.070 0.270 0.000 2.527 377 H HA 0.359 4.915 4.556 -0.000 0.000 0.321 377 H C -0.923 174.480 175.328 0.124 0.000 1.087 377 H CA -0.864 55.373 56.048 0.315 0.000 1.337 377 H CB 0.972 30.834 29.762 0.167 0.000 1.440 377 H HN 0.110 nan 8.280 nan 0.000 0.490 378 L N 7.395 128.527 121.223 -0.152 0.000 2.294 378 L HA 0.383 4.723 4.340 -0.000 0.000 0.283 378 L C -1.162 175.518 176.870 -0.317 0.000 1.015 378 L CA -0.308 54.414 54.840 -0.196 0.000 0.831 378 L CB 0.654 42.663 42.059 -0.083 0.000 1.217 378 L HN 0.566 nan 8.230 nan 0.000 0.420 379 I N 5.957 126.374 120.570 -0.256 0.000 2.378 379 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 379 I C -0.502 175.630 176.117 0.026 0.000 0.992 379 I CA -0.413 60.836 61.300 -0.084 0.000 1.154 379 I CB 1.433 39.412 38.000 -0.036 0.000 1.315 379 I HN 0.515 nan 8.210 nan 0.000 0.448 380 L N 0.000 121.281 121.223 0.097 0.000 2.949 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 380 L CA 0.000 54.895 54.840 0.092 0.000 0.813 380 L CB 0.000 42.113 42.059 0.089 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502