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 1z1i_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.636 174.600 0.060 0.000 1.055 1 S CA 0.000 58.217 58.200 0.027 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 G N 1.310 110.148 108.800 0.063 0.000 3.487 2 G HA2 0.152 4.112 3.960 -0.001 0.000 0.714 2 G HA3 0.152 4.112 3.960 -0.001 0.000 0.714 2 G C -0.843 174.179 174.900 0.204 0.000 1.616 2 G CA 0.397 45.556 45.100 0.099 0.000 1.223 2 G HN 1.563 nan 8.290 nan 0.000 0.570 3 F N 2.158 122.090 119.950 -0.030 0.000 2.639 3 F HA 0.682 5.208 4.527 -0.001 0.000 0.320 3 F C 0.138 175.923 175.800 -0.024 0.000 1.128 3 F CA -0.424 57.538 58.000 -0.063 0.000 1.037 3 F CB 1.411 40.342 39.000 -0.116 0.000 1.288 3 F HN 1.068 nan 8.300 nan 0.000 0.463 4 R N 2.203 122.502 120.500 -0.335 0.000 2.835 4 R HA 0.450 4.790 4.340 -0.001 0.000 0.271 4 R C -1.601 174.702 176.300 0.006 0.000 1.013 4 R CA -1.375 54.674 56.100 -0.085 0.000 0.876 4 R CB 0.787 31.088 30.300 0.001 0.000 1.348 4 R HN 0.312 nan 8.270 nan 0.000 0.453 5 K N 1.176 121.650 120.400 0.123 0.000 2.402 5 K HA 0.106 4.425 4.320 -0.001 0.000 0.279 5 K C -0.502 176.076 176.600 -0.037 0.000 1.082 5 K CA 0.904 57.218 56.287 0.045 0.000 1.080 5 K CB 0.047 32.524 32.500 -0.038 0.000 0.899 5 K HN 0.475 nan 8.250 nan 0.000 0.469 6 M N 2.929 122.488 119.600 -0.069 0.000 2.106 6 M HA 0.411 4.891 4.480 -0.001 0.000 0.288 6 M C -1.112 175.079 176.300 -0.183 0.000 0.941 6 M CA -0.505 54.721 55.300 -0.124 0.000 0.934 6 M CB 1.578 34.084 32.600 -0.157 0.000 1.551 6 M HN 0.683 nan 8.290 nan 0.000 0.437 7 A N 3.589 126.314 122.820 -0.158 0.000 2.256 7 A HA 0.834 5.153 4.320 -0.001 0.000 0.318 7 A C -0.884 176.601 177.584 -0.165 0.000 1.103 7 A CA -0.476 51.464 52.037 -0.162 0.000 0.860 7 A CB 0.609 19.543 19.000 -0.112 0.000 1.182 7 A HN 0.746 nan 8.150 nan 0.000 0.501 8 F N 0.157 120.026 119.950 -0.135 0.000 2.403 8 F HA 0.397 4.924 4.527 -0.000 0.000 0.320 8 F C -1.615 174.201 175.800 0.027 0.000 1.176 8 F CA -1.173 56.798 58.000 -0.048 0.000 1.206 8 F CB 0.170 39.143 39.000 -0.046 0.000 1.235 8 F HN 0.301 nan 8.300 nan 0.000 0.565 9 P HA 0.094 nan 4.420 nan 0.000 0.272 9 P C -0.225 177.244 177.300 0.281 0.000 1.230 9 P CA -0.054 63.163 63.100 0.194 0.000 0.788 9 P CB 0.781 32.564 31.700 0.139 0.000 0.949 10 S N -0.791 115.033 115.700 0.207 0.000 2.539 10 S HA 0.142 4.611 4.470 -0.001 0.000 0.221 10 S C 1.882 176.519 174.600 0.063 0.000 0.987 10 S CA 0.211 58.523 58.200 0.188 0.000 0.929 10 S CB -0.753 62.552 63.200 0.174 0.000 0.832 10 S HN 0.493 nan 8.310 nan 0.000 0.492 11 G N 3.467 112.312 108.800 0.074 0.000 2.719 11 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.219 11 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.219 11 G C 1.380 176.286 174.900 0.010 0.000 1.234 11 G CA 1.390 46.518 45.100 0.046 0.000 0.788 11 G HN 0.598 nan 8.290 nan 0.000 0.619 12 K N -0.210 120.193 120.400 0.005 0.000 2.113 12 K HA -0.042 4.278 4.320 -0.001 0.000 0.208 12 K C 2.540 179.094 176.600 -0.077 0.000 1.047 12 K CA 1.282 57.549 56.287 -0.033 0.000 0.928 12 K CB -0.326 32.153 32.500 -0.035 0.000 0.716 12 K HN 0.279 nan 8.250 nan 0.000 0.446 13 V N 1.658 121.476 119.914 -0.160 0.000 2.488 13 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 13 V C 1.873 177.912 176.094 -0.091 0.000 1.046 13 V CA 1.497 63.687 62.300 -0.184 0.000 1.053 13 V CB -0.373 31.110 31.823 -0.566 0.000 0.679 13 V HN 0.297 nan 8.190 nan 0.000 0.458 14 E N 0.735 120.896 120.200 -0.066 0.000 2.171 14 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 14 E C 2.141 178.735 176.600 -0.011 0.000 0.997 14 E CA 1.328 57.715 56.400 -0.021 0.000 0.810 14 E CB -0.401 29.300 29.700 0.002 0.000 0.738 14 E HN 0.643 nan 8.360 nan 0.000 0.467 15 G N -0.335 108.450 108.800 -0.026 0.000 2.848 15 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.208 15 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.208 15 G C 1.037 175.897 174.900 -0.068 0.000 1.152 15 G CA 0.249 45.325 45.100 -0.040 0.000 0.789 15 G HN 0.272 nan 8.290 nan 0.000 0.531 16 C N 0.537 119.813 119.300 -0.040 0.000 3.243 16 C HA 0.461 4.921 4.460 -0.001 0.000 0.286 16 C C 0.422 175.445 174.990 0.054 0.000 1.373 16 C CA -0.873 58.125 59.018 -0.034 0.000 1.749 16 C CB -0.746 26.962 27.740 -0.053 0.000 2.313 16 C HN 0.238 nan 8.230 nan 0.000 0.644 17 M N 2.476 122.107 119.600 0.051 0.000 2.144 17 M HA 0.496 4.976 4.480 -0.001 0.000 0.356 17 M C -0.066 176.287 176.300 0.088 0.000 1.217 17 M CA 0.228 55.556 55.300 0.046 0.000 1.087 17 M CB 0.818 33.424 32.600 0.010 0.000 1.609 17 M HN 0.205 nan 8.290 nan 0.000 0.467 18 V N 1.269 121.221 119.914 0.062 0.000 3.164 18 V HA 0.668 4.788 4.120 -0.001 0.000 0.313 18 V C -0.795 175.292 176.094 -0.011 0.000 1.188 18 V CA -1.001 61.319 62.300 0.034 0.000 1.058 18 V CB 2.069 33.887 31.823 -0.009 0.000 1.110 18 V HN 0.877 nan 8.190 nan 0.000 0.453 19 Q N 0.222 120.007 119.800 -0.026 0.000 2.266 19 Q HA 0.777 5.117 4.340 -0.001 0.000 0.261 19 Q C -1.808 174.162 176.000 -0.050 0.000 0.985 19 Q CA -0.643 55.147 55.803 -0.021 0.000 0.873 19 Q CB 2.180 30.918 28.738 0.001 0.000 1.306 19 Q HN 0.787 nan 8.270 nan 0.000 0.447 20 V N 2.133 122.024 119.914 -0.039 0.000 2.808 20 V HA 0.536 4.656 4.120 -0.001 0.000 0.308 20 V C -0.749 175.351 176.094 0.009 0.000 1.099 20 V CA -0.616 61.655 62.300 -0.049 0.000 0.920 20 V CB 2.349 34.104 31.823 -0.113 0.000 1.014 20 V HN 0.912 nan 8.190 nan 0.000 0.425 21 T N 1.949 116.535 114.554 0.054 0.000 2.906 21 T HA 0.587 4.937 4.350 -0.001 0.000 0.295 21 T C -1.252 173.538 174.700 0.150 0.000 1.075 21 T CA -0.456 61.695 62.100 0.085 0.000 1.005 21 T CB 1.840 70.746 68.868 0.063 0.000 1.136 21 T HN 0.727 nan 8.240 nan 0.000 0.498 22 C N 2.356 121.729 119.300 0.122 0.000 3.102 22 C HA 0.617 5.077 4.460 -0.001 0.000 0.363 22 C C 1.278 176.309 174.990 0.069 0.000 1.048 22 C CA 0.444 59.532 59.018 0.115 0.000 1.330 22 C CB -0.574 27.272 27.740 0.177 0.000 1.771 22 C HN 1.313 nan 8.230 nan 0.000 0.526 23 G N 4.498 113.322 108.800 0.039 0.000 2.815 23 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.326 23 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.326 23 G C 0.989 175.911 174.900 0.037 0.000 1.191 23 G CA 1.642 46.759 45.100 0.029 0.000 0.965 23 G HN 1.566 nan 8.290 nan 0.000 0.564 24 T N -1.338 113.242 114.554 0.044 0.000 3.085 24 T HA 0.502 4.852 4.350 -0.001 0.000 0.264 24 T C 0.648 175.386 174.700 0.063 0.000 1.019 24 T CA 1.223 63.351 62.100 0.046 0.000 0.910 24 T CB 0.135 69.026 68.868 0.038 0.000 1.059 24 T HN 1.497 nan 8.240 nan 0.000 0.542 25 T N 0.400 115.000 114.554 0.077 0.000 2.779 25 T HA 0.614 4.964 4.350 -0.001 0.000 0.280 25 T C -0.643 174.115 174.700 0.096 0.000 0.987 25 T CA -0.628 61.532 62.100 0.100 0.000 0.966 25 T CB 1.691 70.637 68.868 0.130 0.000 0.933 25 T HN 0.103 nan 8.240 nan 0.000 0.442 26 T N 4.011 118.621 114.554 0.094 0.000 3.031 26 T HA 0.581 4.930 4.350 -0.001 0.000 0.305 26 T C -1.419 173.329 174.700 0.080 0.000 0.985 26 T CA -0.772 61.375 62.100 0.077 0.000 1.008 26 T CB 0.136 69.045 68.868 0.069 0.000 1.005 26 T HN 0.724 nan 8.240 nan 0.000 0.444 27 L N 2.741 123.992 121.223 0.045 0.000 2.393 27 L HA 0.726 5.066 4.340 -0.001 0.000 0.260 27 L C -0.061 176.797 176.870 -0.020 0.000 1.002 27 L CA -1.224 53.635 54.840 0.031 0.000 0.818 27 L CB 0.664 42.735 42.059 0.021 0.000 1.369 27 L HN 0.395 nan 8.230 nan 0.000 0.412 28 N N 0.640 119.327 118.700 -0.022 0.000 2.294 28 N HA 0.339 5.079 4.740 -0.001 0.000 0.248 28 N C 0.011 175.471 175.510 -0.083 0.000 1.242 28 N CA 1.101 54.122 53.050 -0.049 0.000 0.848 28 N CB 0.698 39.147 38.487 -0.063 0.000 1.084 28 N HN 1.035 nan 8.380 nan 0.000 0.457 29 G N 0.192 108.949 108.800 -0.073 0.000 2.571 29 G HA2 0.479 4.439 3.960 -0.001 0.000 0.304 29 G HA3 0.479 4.439 3.960 -0.001 0.000 0.304 29 G C -1.259 173.609 174.900 -0.054 0.000 1.314 29 G CA -0.526 44.521 45.100 -0.088 0.000 0.975 29 G HN 0.412 nan 8.290 nan 0.000 0.485 30 L N 1.862 123.046 121.223 -0.065 0.000 2.262 30 L HA 0.657 4.997 4.340 -0.001 0.000 0.288 30 L C -1.166 175.742 176.870 0.064 0.000 1.035 30 L CA -1.447 53.345 54.840 -0.080 0.000 0.820 30 L CB 0.764 42.654 42.059 -0.282 0.000 1.204 30 L HN 0.547 nan 8.230 nan 0.000 0.424 31 W N 8.129 129.347 121.300 -0.137 0.000 2.295 31 W HA 0.555 5.214 4.660 -0.001 0.000 0.333 31 W C -1.680 174.774 176.519 -0.108 0.000 0.990 31 W CA -1.305 55.970 57.345 -0.118 0.000 1.453 31 W CB 0.256 29.658 29.460 -0.097 0.000 1.263 31 W HN 0.450 nan 8.180 nan 0.000 0.380 32 L N 6.100 127.349 121.223 0.042 0.000 2.322 32 L HA 0.326 4.665 4.340 -0.001 0.000 0.269 32 L C 1.249 178.107 176.870 -0.020 0.000 1.012 32 L CA -1.075 53.675 54.840 -0.149 0.000 0.815 32 L CB 1.128 43.006 42.059 -0.302 0.000 1.295 32 L HN 0.277 nan 8.230 nan 0.000 0.438 33 D N 1.453 121.840 120.400 -0.021 0.000 3.452 33 D HA -0.341 4.299 4.640 -0.001 0.000 0.542 33 D C 0.821 177.207 176.300 0.143 0.000 0.583 33 D CA 2.551 56.560 54.000 0.016 0.000 1.188 33 D CB -0.412 40.439 40.800 0.085 0.000 0.258 33 D HN 0.963 nan 8.370 nan 0.000 0.209 34 D N -1.480 119.035 120.400 0.192 0.000 2.379 34 D HA 0.103 4.743 4.640 -0.001 0.000 0.208 34 D C 0.057 176.453 176.300 0.160 0.000 1.065 34 D CA 0.151 54.305 54.000 0.255 0.000 0.848 34 D CB 0.068 40.941 40.800 0.121 0.000 0.949 34 D HN 0.141 nan 8.370 nan 0.000 0.509 35 T N 0.085 114.694 114.554 0.091 0.000 2.913 35 T HA 0.499 4.849 4.350 -0.001 0.000 0.287 35 T C -0.256 174.355 174.700 -0.150 0.000 1.008 35 T CA -0.619 61.395 62.100 -0.142 0.000 1.067 35 T CB 2.212 70.864 68.868 -0.360 0.000 0.996 35 T HN -0.136 nan 8.240 nan 0.000 0.513 36 V N 2.848 122.541 119.914 -0.368 0.000 2.419 36 V HA 0.322 4.442 4.120 -0.001 0.000 0.287 36 V C -1.176 174.671 176.094 -0.411 0.000 1.017 36 V CA -1.020 61.099 62.300 -0.300 0.000 0.844 36 V CB 0.443 32.080 31.823 -0.311 0.000 1.011 36 V HN 0.778 nan 8.190 nan 0.000 0.429 37 Y N 3.261 123.484 120.300 -0.129 0.000 2.316 37 Y HA 0.705 5.254 4.550 -0.001 0.000 0.324 37 Y C 0.645 176.412 175.900 -0.221 0.000 1.267 37 Y CA -0.204 57.791 58.100 -0.175 0.000 1.311 37 Y CB 1.510 39.851 38.460 -0.198 0.000 1.267 37 Y HN 0.896 nan 8.280 nan 0.000 0.516 38 C N 0.783 120.033 119.300 -0.084 0.000 3.068 38 C HA 0.427 4.887 4.460 -0.001 0.000 0.344 38 C C -3.233 171.611 174.990 -0.243 0.000 1.223 38 C CA -2.004 56.897 59.018 -0.195 0.000 1.153 38 C CB 1.058 28.673 27.740 -0.209 0.000 1.396 38 C HN 0.564 nan 8.230 nan 0.000 0.485 39 P HA 0.229 nan 4.420 nan 0.000 0.265 39 P C 0.770 177.903 177.300 -0.278 0.000 1.193 39 P CA 0.139 62.965 63.100 -0.456 0.000 0.765 39 P CB 0.461 31.634 31.700 -0.878 0.000 0.823 40 R N 3.279 123.724 120.500 -0.091 0.000 2.189 40 R HA -0.185 4.154 4.340 -0.001 0.000 0.223 40 R C 1.369 177.778 176.300 0.183 0.000 1.092 40 R CA 1.619 57.722 56.100 0.004 0.000 0.989 40 R CB -1.177 29.095 30.300 -0.048 0.000 0.876 40 R HN 0.560 nan 8.270 nan 0.000 0.457 41 H N -0.172 119.061 119.070 0.272 0.000 2.567 41 H HA 0.040 4.596 4.556 -0.001 0.000 0.276 41 H C 1.677 177.135 175.328 0.216 0.000 1.016 41 H CA 0.555 56.836 56.048 0.388 0.000 1.186 41 H CB -0.281 29.698 29.762 0.361 0.000 1.351 41 H HN 0.087 nan 8.280 nan 0.000 0.605 42 V N 1.626 121.599 119.914 0.099 0.000 2.688 42 V HA -0.203 3.917 4.120 -0.001 0.000 0.256 42 V C 1.966 178.175 176.094 0.192 0.000 1.084 42 V CA 1.859 64.227 62.300 0.114 0.000 1.103 42 V CB -0.654 31.163 31.823 -0.010 0.000 0.688 42 V HN 0.773 nan 8.190 nan 0.000 0.480 43 I N -2.228 118.475 120.570 0.222 0.000 3.578 43 I HA 0.138 4.308 4.170 -0.001 0.000 0.295 43 I C 0.863 177.058 176.117 0.130 0.000 1.280 43 I CA -0.221 61.194 61.300 0.191 0.000 1.347 43 I CB -0.943 37.184 38.000 0.211 0.000 1.051 43 I HN 0.189 nan 8.210 nan 0.000 0.460 44 C N 2.344 121.737 119.300 0.154 0.000 2.398 44 C HA 0.559 5.018 4.460 -0.001 0.000 0.364 44 C C 1.493 176.527 174.990 0.073 0.000 1.219 44 C CA -0.023 59.039 59.018 0.073 0.000 2.312 44 C CB 1.171 28.945 27.740 0.057 0.000 2.428 44 C HN 0.613 nan 8.230 nan 0.000 0.564 45 T N -0.221 114.345 114.554 0.020 0.000 2.766 45 T HA 0.483 4.832 4.350 -0.001 0.000 0.245 45 T C 1.388 176.092 174.700 0.006 0.000 1.045 45 T CA 0.266 62.379 62.100 0.022 0.000 1.038 45 T CB -0.113 68.762 68.868 0.012 0.000 2.089 45 T HN 0.682 nan 8.240 nan 0.000 0.546 46 A N 0.402 123.222 122.820 0.001 0.000 2.234 46 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 46 A C 1.938 179.510 177.584 -0.020 0.000 1.167 46 A CA 1.451 53.485 52.037 -0.006 0.000 0.698 46 A CB -1.340 17.657 19.000 -0.004 0.000 0.779 46 A HN 0.845 nan 8.150 nan 0.000 0.475 47 E N -0.263 119.920 120.200 -0.028 0.000 2.267 47 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 47 E C 1.161 177.718 176.600 -0.072 0.000 0.998 47 E CA 1.099 57.467 56.400 -0.054 0.000 0.830 47 E CB -0.122 29.536 29.700 -0.071 0.000 0.751 47 E HN 0.559 nan 8.360 nan 0.000 0.491 48 D N -0.054 120.313 120.400 -0.054 0.000 2.149 48 D HA -0.062 4.578 4.640 -0.001 0.000 0.201 48 D C 1.437 177.714 176.300 -0.037 0.000 0.972 48 D CA 0.729 54.699 54.000 -0.051 0.000 0.835 48 D CB 0.100 40.871 40.800 -0.048 0.000 0.966 48 D HN 0.061 nan 8.370 nan 0.000 0.476 49 M N 0.063 119.645 119.600 -0.029 0.000 2.700 49 M HA 0.018 4.497 4.480 -0.001 0.000 0.249 49 M C 0.911 177.199 176.300 -0.021 0.000 1.082 49 M CA 0.664 55.952 55.300 -0.020 0.000 1.077 49 M CB -0.551 32.041 32.600 -0.013 0.000 1.477 49 M HN 0.068 nan 8.290 nan 0.000 0.529 50 L N -0.935 120.270 121.223 -0.029 0.000 2.704 50 L HA 0.265 4.604 4.340 -0.001 0.000 0.218 50 L C 0.353 177.205 176.870 -0.030 0.000 1.767 50 L CA -0.467 54.356 54.840 -0.028 0.000 2.905 50 L CB 0.343 42.382 42.059 -0.032 0.000 2.715 50 L HN 0.050 nan 8.230 nan 0.000 0.759 51 N N 1.278 119.953 118.700 -0.040 0.000 2.841 51 N HA 0.248 4.987 4.740 -0.001 0.000 0.257 51 N C -2.533 172.931 175.510 -0.076 0.000 1.396 51 N CA -1.040 51.986 53.050 -0.040 0.000 0.823 51 N CB 0.965 39.438 38.487 -0.024 0.000 1.162 51 N HN 0.263 nan 8.380 nan 0.000 0.503 52 P HA -0.017 nan 4.420 nan 0.000 0.268 52 P C -0.930 176.201 177.300 -0.281 0.000 1.204 52 P CA -0.063 62.885 63.100 -0.253 0.000 0.768 52 P CB 0.924 32.378 31.700 -0.409 0.000 0.842 53 N N 2.644 121.222 118.700 -0.202 0.000 2.527 53 N HA 0.062 4.801 4.740 -0.001 0.000 0.236 53 N C 0.715 176.164 175.510 -0.101 0.000 0.999 53 N CA -0.327 52.666 53.050 -0.096 0.000 0.935 53 N CB 0.178 38.645 38.487 -0.033 0.000 1.132 53 N HN 0.261 nan 8.380 nan 0.000 0.511 54 Y N 2.354 122.677 120.300 0.037 0.000 2.128 54 Y HA -0.230 4.319 4.550 -0.000 0.000 0.284 54 Y C 1.866 177.796 175.900 0.050 0.000 1.154 54 Y CA 1.361 59.493 58.100 0.053 0.000 1.149 54 Y CB 0.074 38.570 38.460 0.060 0.000 0.976 54 Y HN 0.492 nan 8.280 nan 0.000 0.505 55 E N 0.461 120.778 120.200 0.194 0.000 2.035 55 E HA -0.233 4.117 4.350 -0.001 0.000 0.204 55 E C 1.794 178.446 176.600 0.087 0.000 1.025 55 E CA 1.956 58.427 56.400 0.119 0.000 0.835 55 E CB -0.611 29.138 29.700 0.083 0.000 0.764 55 E HN 0.394 nan 8.360 nan 0.000 0.457 56 D N -0.254 120.180 120.400 0.056 0.000 2.097 56 D HA -0.109 4.531 4.640 -0.001 0.000 0.195 56 D C 2.051 178.368 176.300 0.028 0.000 0.989 56 D CA 0.702 54.722 54.000 0.032 0.000 0.827 56 D CB -0.304 40.503 40.800 0.011 0.000 0.966 56 D HN 0.066 nan 8.370 nan 0.000 0.456 57 L N 0.002 121.233 121.223 0.014 0.000 2.081 57 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 57 L C 2.195 179.095 176.870 0.050 0.000 1.080 57 L CA 0.527 55.371 54.840 0.006 0.000 0.754 57 L CB -0.302 41.731 42.059 -0.043 0.000 0.893 57 L HN 0.146 nan 8.230 nan 0.000 0.433 58 L N -0.086 121.197 121.223 0.100 0.000 1.971 58 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 58 L C 2.244 179.178 176.870 0.107 0.000 1.083 58 L CA 1.517 56.441 54.840 0.140 0.000 0.753 58 L CB -0.698 41.477 42.059 0.193 0.000 0.893 58 L HN 0.005 nan 8.230 nan 0.000 0.436 59 I N 0.248 120.881 120.570 0.103 0.000 2.450 59 I HA -0.310 3.860 4.170 -0.001 0.000 0.260 59 I C 2.225 178.370 176.117 0.047 0.000 1.145 59 I CA 1.357 62.708 61.300 0.086 0.000 1.413 59 I CB -0.439 37.598 38.000 0.061 0.000 1.090 59 I HN 0.325 nan 8.210 nan 0.000 0.445 60 R N 0.325 120.841 120.500 0.026 0.000 2.555 60 R HA 0.165 4.504 4.340 -0.001 0.000 0.272 60 R C -0.317 175.959 176.300 -0.040 0.000 1.089 60 R CA 0.079 56.177 56.100 -0.003 0.000 1.126 60 R CB -0.088 30.211 30.300 -0.002 0.000 1.250 60 R HN 0.123 nan 8.270 nan 0.000 0.551 61 K N -0.611 119.744 120.400 -0.076 0.000 2.512 61 K HA 0.408 4.728 4.320 -0.001 0.000 0.263 61 K C -1.211 175.164 176.600 -0.374 0.000 0.966 61 K CA -0.784 55.375 56.287 -0.215 0.000 0.851 61 K CB 2.487 34.849 32.500 -0.231 0.000 1.395 61 K HN -0.061 nan 8.250 nan 0.000 0.440 62 S N -0.091 115.232 115.700 -0.627 0.000 2.632 62 S HA 0.275 4.745 4.470 -0.001 0.000 0.289 62 S C 0.754 174.699 174.600 -1.092 0.000 1.115 62 S CA -0.892 56.807 58.200 -0.835 0.000 0.889 62 S CB 1.470 64.198 63.200 -0.787 0.000 1.116 62 S HN 0.711 nan 8.310 nan 0.000 0.486 63 N N 1.260 119.501 118.700 -0.765 0.000 2.036 63 N HA -0.316 4.424 4.740 -0.001 0.000 0.199 63 N C 1.431 176.699 175.510 -0.404 0.000 1.036 63 N CA 2.192 55.000 53.050 -0.403 0.000 0.870 63 N CB -0.582 37.828 38.487 -0.128 0.000 1.055 63 N HN 0.836 nan 8.380 nan 0.000 0.436 64 H N 0.443 119.408 119.070 -0.175 0.000 2.523 64 H HA -0.070 4.486 4.556 -0.000 0.000 0.296 64 H C 1.655 176.874 175.328 -0.181 0.000 1.106 64 H CA 1.496 57.462 56.048 -0.137 0.000 1.230 64 H CB -0.733 28.962 29.762 -0.112 0.000 1.359 64 H HN 0.237 nan 8.280 nan 0.000 0.552 65 S N -0.813 114.695 115.700 -0.319 0.000 2.605 65 S HA 0.122 4.591 4.470 -0.001 0.000 0.217 65 S C -0.232 174.191 174.600 -0.294 0.000 0.958 65 S CA -0.697 57.330 58.200 -0.288 0.000 0.919 65 S CB -0.311 62.641 63.200 -0.414 0.000 0.780 65 S HN 0.178 nan 8.310 nan 0.000 0.507 66 F N 2.138 122.041 119.950 -0.079 0.000 2.361 66 F HA 0.528 5.055 4.527 -0.001 0.000 0.364 66 F C -0.234 175.526 175.800 -0.067 0.000 1.117 66 F CA -2.158 55.794 58.000 -0.079 0.000 1.071 66 F CB 1.334 40.269 39.000 -0.108 0.000 1.188 66 F HN 0.057 nan 8.300 nan 0.000 0.464 67 L N 5.886 127.196 121.223 0.145 0.000 2.328 67 L HA 0.422 4.762 4.340 -0.001 0.000 0.280 67 L C -0.662 176.214 176.870 0.010 0.000 1.111 67 L CA -0.112 54.761 54.840 0.055 0.000 0.909 67 L CB 0.060 42.144 42.059 0.042 0.000 1.277 67 L HN 0.308 nan 8.230 nan 0.000 0.433 68 V N 5.195 125.087 119.914 -0.036 0.000 2.299 68 V HA 0.188 4.307 4.120 -0.001 0.000 0.255 68 V C 0.586 176.610 176.094 -0.117 0.000 1.100 68 V CA -0.267 61.966 62.300 -0.111 0.000 0.938 68 V CB 0.413 32.115 31.823 -0.202 0.000 1.139 68 V HN 0.730 nan 8.190 nan 0.000 0.490 69 Q N 3.810 123.566 119.800 -0.072 0.000 2.681 69 Q HA 0.424 4.763 4.340 -0.001 0.000 0.222 69 Q C 0.691 176.665 176.000 -0.044 0.000 1.258 69 Q CA -0.515 55.258 55.803 -0.050 0.000 1.014 69 Q CB 0.464 29.193 28.738 -0.014 0.000 1.384 69 Q HN 0.846 nan 8.270 nan 0.000 0.570 70 A N 3.244 126.016 122.820 -0.081 0.000 2.898 70 A HA 0.370 4.690 4.320 -0.001 0.000 0.288 70 A C 1.258 178.880 177.584 0.063 0.000 1.771 70 A CA 0.661 52.692 52.037 -0.009 0.000 1.383 70 A CB -1.197 17.763 19.000 -0.066 0.000 1.028 70 A HN 1.077 nan 8.150 nan 0.000 0.595 71 G N 2.022 110.856 108.800 0.056 0.000 3.377 71 G HA2 -0.450 3.510 3.960 -0.001 0.000 0.304 71 G HA3 -0.450 3.510 3.960 -0.001 0.000 0.304 71 G C 1.075 176.000 174.900 0.042 0.000 1.366 71 G CA 1.030 46.164 45.100 0.058 0.000 1.020 71 G HN 1.038 nan 8.290 nan 0.000 0.621 72 N N -0.563 118.164 118.700 0.044 0.000 2.332 72 N HA 0.357 5.097 4.740 -0.001 0.000 0.190 72 N C 0.463 175.988 175.510 0.026 0.000 1.117 72 N CA 1.221 54.291 53.050 0.033 0.000 0.883 72 N CB 0.876 39.384 38.487 0.035 0.000 1.089 72 N HN 0.927 nan 8.380 nan 0.000 0.480 73 V N 1.059 120.991 119.914 0.030 0.000 2.547 73 V HA 0.434 4.554 4.120 -0.001 0.000 0.299 73 V C -0.907 175.179 176.094 -0.014 0.000 1.040 73 V CA -0.645 61.665 62.300 0.017 0.000 0.913 73 V CB 1.658 33.502 31.823 0.035 0.000 0.992 73 V HN 0.231 nan 8.190 nan 0.000 0.449 74 Q N 4.271 124.056 119.800 -0.026 0.000 2.314 74 Q HA 0.549 4.888 4.340 -0.001 0.000 0.259 74 Q C -1.359 174.594 176.000 -0.077 0.000 0.951 74 Q CA -0.734 55.036 55.803 -0.055 0.000 0.909 74 Q CB 1.504 30.222 28.738 -0.033 0.000 1.236 74 Q HN 0.737 nan 8.270 nan 0.000 0.444 75 L N 2.153 123.291 121.223 -0.142 0.000 2.472 75 L HA 0.513 4.853 4.340 -0.001 0.000 0.256 75 L C 0.269 177.070 176.870 -0.115 0.000 1.111 75 L CA -0.473 54.270 54.840 -0.161 0.000 0.800 75 L CB 0.265 42.134 42.059 -0.318 0.000 1.286 75 L HN 0.533 nan 8.230 nan 0.000 0.479 76 R N 0.388 120.830 120.500 -0.097 0.000 2.239 76 R HA 0.410 4.750 4.340 -0.001 0.000 0.332 76 R C -1.147 175.117 176.300 -0.060 0.000 0.988 76 R CA -0.575 55.492 56.100 -0.056 0.000 0.859 76 R CB 1.283 31.565 30.300 -0.030 0.000 1.148 76 R HN 0.513 nan 8.270 nan 0.000 0.482 77 V N 8.438 128.329 119.914 -0.038 0.000 2.390 77 V HA 0.022 4.141 4.120 -0.001 0.000 0.260 77 V C 1.331 177.434 176.094 0.014 0.000 1.043 77 V CA 0.306 62.596 62.300 -0.017 0.000 1.047 77 V CB -0.097 31.766 31.823 0.067 0.000 1.066 77 V HN 0.827 nan 8.190 nan 0.000 0.481 78 I N 4.901 125.472 120.570 0.001 0.000 3.251 78 I HA 0.534 4.703 4.170 -0.001 0.000 0.277 78 I C 0.802 176.950 176.117 0.053 0.000 1.268 78 I CA 0.856 62.167 61.300 0.019 0.000 1.449 78 I CB -0.203 37.801 38.000 0.007 0.000 1.083 78 I HN 0.658 nan 8.210 nan 0.000 0.464 79 G N 0.448 109.296 108.800 0.080 0.000 2.495 79 G HA2 0.483 4.443 3.960 -0.001 0.000 0.294 79 G HA3 0.483 4.443 3.960 -0.001 0.000 0.294 79 G C -1.360 173.685 174.900 0.242 0.000 1.397 79 G CA -0.177 45.031 45.100 0.179 0.000 0.790 79 G HN 0.468 nan 8.290 nan 0.000 0.486 80 H N -1.664 117.429 119.070 0.039 0.000 3.476 80 H HA 0.910 5.467 4.556 0.000 0.000 0.317 80 H C -0.132 175.195 175.328 -0.002 0.000 1.674 80 H CA -0.565 55.498 56.048 0.025 0.000 1.247 80 H CB 1.303 31.206 29.762 0.234 0.000 1.740 80 H HN 1.504 nan 8.280 nan 0.000 0.667 81 S N -0.655 114.971 115.700 -0.123 0.000 2.640 81 S HA 0.444 4.913 4.470 -0.001 0.000 0.276 81 S C -1.897 172.673 174.600 -0.050 0.000 1.170 81 S CA -0.338 57.756 58.200 -0.176 0.000 1.046 81 S CB 0.425 63.550 63.200 -0.125 0.000 1.229 81 S HN 0.923 nan 8.310 nan 0.000 0.464 82 M N 2.599 122.177 119.600 -0.036 0.000 2.298 82 M HA 0.330 4.809 4.480 -0.001 0.000 0.255 82 M C -2.118 174.179 176.300 -0.005 0.000 1.021 82 M CA -0.119 55.178 55.300 -0.004 0.000 0.968 82 M CB 1.707 34.319 32.600 0.021 0.000 2.037 82 M HN 0.752 nan 8.290 nan 0.000 0.478 83 Q N 5.738 125.541 119.800 0.004 0.000 2.508 83 Q HA 0.351 4.691 4.340 -0.001 0.000 0.247 83 Q C -0.384 175.609 176.000 -0.011 0.000 1.047 83 Q CA -0.140 55.670 55.803 0.011 0.000 0.783 83 Q CB 0.666 29.436 28.738 0.053 0.000 1.172 83 Q HN 0.979 nan 8.270 nan 0.000 0.515 84 N N 1.023 119.708 118.700 -0.025 0.000 1.210 84 N HA -0.253 4.487 4.740 -0.001 0.000 0.127 84 N C 0.225 175.690 175.510 -0.075 0.000 0.844 84 N CA 1.465 54.488 53.050 -0.045 0.000 0.899 84 N CB -1.222 37.239 38.487 -0.044 0.000 1.086 84 N HN 0.714 nan 8.380 nan 0.000 0.588 85 C N 1.464 120.721 119.300 -0.071 0.000 2.539 85 C HA 0.277 4.737 4.460 -0.001 0.000 0.271 85 C C 1.313 176.294 174.990 -0.016 0.000 1.412 85 C CA -0.163 58.806 59.018 -0.082 0.000 1.729 85 C CB -1.701 26.058 27.740 0.033 0.000 1.739 85 C HN 0.161 nan 8.230 nan 0.000 0.570 86 L N 0.558 121.767 121.223 -0.024 0.000 2.334 86 L HA 0.498 4.838 4.340 -0.001 0.000 0.275 86 L C -0.334 176.527 176.870 -0.014 0.000 1.036 86 L CA -0.588 54.247 54.840 -0.008 0.000 0.807 86 L CB 1.489 43.547 42.059 -0.000 0.000 1.231 86 L HN 0.019 nan 8.230 nan 0.000 0.438 87 L N 3.809 125.006 121.223 -0.042 0.000 2.297 87 L HA 0.349 4.689 4.340 -0.001 0.000 0.277 87 L C -0.081 176.717 176.870 -0.119 0.000 1.040 87 L CA -0.081 54.716 54.840 -0.071 0.000 0.867 87 L CB 0.242 42.230 42.059 -0.117 0.000 1.244 87 L HN 0.435 nan 8.230 nan 0.000 0.433 88 R N 5.576 126.022 120.500 -0.091 0.000 2.370 88 R HA 0.433 4.773 4.340 -0.001 0.000 0.309 88 R C -1.038 175.129 176.300 -0.222 0.000 1.059 88 R CA -0.170 55.815 56.100 -0.192 0.000 0.981 88 R CB 0.471 30.703 30.300 -0.112 0.000 0.972 88 R HN 0.554 nan 8.270 nan 0.000 0.437 89 L N 3.639 124.673 121.223 -0.314 0.000 2.346 89 L HA 0.488 4.828 4.340 -0.001 0.000 0.276 89 L C -0.199 176.540 176.870 -0.218 0.000 1.006 89 L CA -1.195 53.494 54.840 -0.252 0.000 0.817 89 L CB 1.744 43.600 42.059 -0.337 0.000 1.272 89 L HN 0.352 nan 8.230 nan 0.000 0.421 90 K N 3.685 124.009 120.400 -0.126 0.000 2.394 90 K HA 0.564 4.884 4.320 -0.001 0.000 0.260 90 K C -0.509 176.046 176.600 -0.075 0.000 0.967 90 K CA -0.459 55.774 56.287 -0.090 0.000 0.855 90 K CB 2.453 34.923 32.500 -0.050 0.000 1.101 90 K HN 0.465 nan 8.250 nan 0.000 0.433 91 V N -1.364 118.495 119.914 -0.092 0.000 3.166 91 V HA 0.342 4.461 4.120 -0.001 0.000 0.317 91 V C 1.330 177.398 176.094 -0.042 0.000 1.136 91 V CA -0.772 61.468 62.300 -0.100 0.000 1.035 91 V CB 1.463 33.151 31.823 -0.225 0.000 1.110 91 V HN 0.703 nan 8.190 nan 0.000 0.450 92 D N 1.540 121.917 120.400 -0.039 0.000 2.087 92 D HA -0.133 4.507 4.640 -0.001 0.000 0.192 92 D C 0.981 177.303 176.300 0.037 0.000 0.993 92 D CA 2.113 56.112 54.000 -0.002 0.000 0.828 92 D CB -0.967 39.828 40.800 -0.008 0.000 0.968 92 D HN 0.900 nan 8.370 nan 0.000 0.448 93 T N -1.701 112.887 114.554 0.056 0.000 2.882 93 T HA 0.437 4.787 4.350 -0.001 0.000 0.287 93 T C 0.033 174.934 174.700 0.335 0.000 0.992 93 T CA -0.866 61.331 62.100 0.161 0.000 1.076 93 T CB 1.779 70.759 68.868 0.187 0.000 0.961 93 T HN 0.139 nan 8.240 nan 0.000 0.490 94 S N 1.801 117.669 115.700 0.281 0.000 2.554 94 S HA 0.294 4.764 4.470 -0.001 0.000 0.278 94 S C 0.108 174.802 174.600 0.157 0.000 1.242 94 S CA -0.818 57.543 58.200 0.269 0.000 1.051 94 S CB 0.125 63.389 63.200 0.106 0.000 0.986 94 S HN 0.808 nan 8.310 nan 0.000 0.502 95 N N 4.124 122.639 118.700 -0.307 0.000 2.452 95 N HA 0.214 4.954 4.740 -0.001 0.000 0.266 95 N C -1.599 173.635 175.510 -0.460 0.000 1.175 95 N CA -1.776 50.660 53.050 -1.024 0.000 0.945 95 N CB 1.037 38.291 38.487 -2.056 0.000 1.063 95 N HN 0.392 nan 8.380 nan 0.000 0.472 96 P HA 0.010 nan 4.420 nan 0.000 0.249 96 P C -0.257 176.951 177.300 -0.153 0.000 1.241 96 P CA 0.844 63.852 63.100 -0.154 0.000 0.781 96 P CB 0.260 31.913 31.700 -0.078 0.000 1.088 97 K N -1.503 118.762 120.400 -0.226 0.000 2.464 97 K HA 0.114 4.433 4.320 -0.001 0.000 0.206 97 K C 0.306 176.816 176.600 -0.151 0.000 1.186 97 K CA 0.071 56.261 56.287 -0.162 0.000 0.990 97 K CB 0.072 32.477 32.500 -0.157 0.000 1.003 97 K HN -0.067 nan 8.250 nan 0.000 0.562 98 T N 5.583 120.008 114.554 -0.215 0.000 2.466 98 T HA -0.050 4.299 4.350 -0.001 0.000 0.234 98 T C -2.072 172.617 174.700 -0.018 0.000 1.069 98 T CA -0.208 61.811 62.100 -0.136 0.000 1.271 98 T CB -0.264 68.525 68.868 -0.132 0.000 1.048 98 T HN 0.153 nan 8.240 nan 0.000 0.487 99 P HA 0.315 nan 4.420 nan 0.000 0.282 99 P C -0.254 177.126 177.300 0.132 0.000 1.259 99 P CA -0.957 62.169 63.100 0.043 0.000 0.826 99 P CB 0.858 32.565 31.700 0.012 0.000 1.064 100 K N 2.636 123.061 120.400 0.041 0.000 2.530 100 K HA -0.028 4.291 4.320 -0.001 0.000 0.280 100 K C -0.819 175.833 176.600 0.086 0.000 1.004 100 K CA 0.730 57.019 56.287 0.003 0.000 1.071 100 K CB -0.850 31.615 32.500 -0.060 0.000 0.876 100 K HN 0.562 nan 8.250 nan 0.000 0.487 101 Y N -0.185 120.097 120.300 -0.029 0.000 2.655 101 Y HA 0.661 5.210 4.550 -0.001 0.000 0.336 101 Y C -1.140 174.752 175.900 -0.013 0.000 1.154 101 Y CA -1.237 56.869 58.100 0.010 0.000 1.055 101 Y CB 1.447 40.006 38.460 0.165 0.000 1.295 101 Y HN 0.536 nan 8.280 nan 0.000 0.465 102 K N 1.076 121.612 120.400 0.227 0.000 2.495 102 K HA 0.572 4.891 4.320 -0.001 0.000 0.268 102 K C -2.064 174.855 176.600 0.530 0.000 1.008 102 K CA -0.918 55.449 56.287 0.134 0.000 0.882 102 K CB 2.880 35.417 32.500 0.061 0.000 1.443 102 K HN 0.716 nan 8.250 nan 0.000 0.447 103 F N 1.517 121.561 119.950 0.158 0.000 2.499 103 F HA 0.422 4.948 4.527 -0.001 0.000 0.333 103 F C -0.519 175.319 175.800 0.064 0.000 1.138 103 F CA -1.162 56.913 58.000 0.124 0.000 0.945 103 F CB 1.938 40.968 39.000 0.050 0.000 1.181 103 F HN 0.001 nan 8.300 nan 0.000 0.435 104 V N 4.166 124.218 119.914 0.231 0.000 2.769 104 V HA 0.479 4.599 4.120 -0.001 0.000 0.312 104 V C -0.382 175.779 176.094 0.112 0.000 1.061 104 V CA -0.891 61.490 62.300 0.136 0.000 0.931 104 V CB 2.447 34.333 31.823 0.105 0.000 1.010 104 V HN 0.652 nan 8.190 nan 0.000 0.433 105 R N 4.466 125.032 120.500 0.110 0.000 2.396 105 R HA 0.428 4.767 4.340 -0.001 0.000 0.292 105 R C 0.236 176.680 176.300 0.241 0.000 1.240 105 R CA -0.406 55.789 56.100 0.158 0.000 1.270 105 R CB 0.586 30.911 30.300 0.040 0.000 1.108 105 R HN 0.878 nan 8.270 nan 0.000 0.573 106 I N -0.129 120.608 120.570 0.279 0.000 3.665 106 I HA -0.113 4.056 4.170 -0.001 0.000 0.224 106 I C -0.520 175.736 176.117 0.231 0.000 1.375 106 I CA 0.250 61.664 61.300 0.190 0.000 1.087 106 I CB 0.504 38.558 38.000 0.091 0.000 1.499 106 I HN 0.403 nan 8.210 nan 0.000 0.808 107 Q N 1.034 120.916 119.800 0.137 0.000 2.399 107 Q HA 0.548 4.887 4.340 -0.001 0.000 0.276 107 Q C -2.484 173.552 176.000 0.061 0.000 1.098 107 Q CA -1.973 53.908 55.803 0.131 0.000 0.827 107 Q CB 1.220 30.027 28.738 0.114 0.000 1.386 107 Q HN 0.471 nan 8.270 nan 0.000 0.443 108 P HA 0.040 nan 4.420 nan 0.000 0.266 108 P C 0.699 177.987 177.300 -0.019 0.000 1.193 108 P CA 1.346 64.389 63.100 -0.094 0.000 0.770 108 P CB 0.391 31.954 31.700 -0.229 0.000 0.836 109 G N 0.863 109.644 108.800 -0.031 0.000 2.420 109 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.221 109 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.221 109 G C 0.213 175.128 174.900 0.025 0.000 1.117 109 G CA -0.355 44.745 45.100 -0.000 0.000 0.657 109 G HN 0.582 nan 8.290 nan 0.000 0.512 110 Q N 1.692 121.523 119.800 0.051 0.000 2.479 110 Q HA 0.431 4.771 4.340 -0.001 0.000 0.267 110 Q C 0.626 176.659 176.000 0.055 0.000 1.071 110 Q CA 1.283 57.132 55.803 0.078 0.000 0.935 110 Q CB 0.478 29.272 28.738 0.094 0.000 1.295 110 Q HN 0.680 nan 8.270 nan 0.000 0.476 111 T N -1.137 113.451 114.554 0.056 0.000 2.924 111 T HA 0.798 5.147 4.350 -0.001 0.000 0.291 111 T C -0.665 174.059 174.700 0.040 0.000 1.045 111 T CA -0.843 61.212 62.100 -0.075 0.000 1.015 111 T CB 1.054 69.845 68.868 -0.128 0.000 1.103 111 T HN 0.528 nan 8.240 nan 0.000 0.496 112 F N -2.025 117.862 119.950 -0.104 0.000 2.741 112 F HA 0.769 5.296 4.527 0.000 0.000 0.311 112 F C -0.985 174.682 175.800 -0.221 0.000 1.149 112 F CA -1.266 56.654 58.000 -0.133 0.000 0.930 112 F CB 0.932 39.849 39.000 -0.138 0.000 1.312 112 F HN 0.570 nan 8.300 nan 0.000 0.450 113 S N 1.047 116.611 115.700 -0.225 0.000 2.554 113 S HA 0.729 5.199 4.470 -0.001 0.000 0.278 113 S C -0.866 173.476 174.600 -0.431 0.000 1.242 113 S CA -0.656 57.275 58.200 -0.448 0.000 1.051 113 S CB 1.659 64.518 63.200 -0.568 0.000 0.986 113 S HN 0.568 nan 8.310 nan 0.000 0.502 114 V N 3.768 123.493 119.914 -0.316 0.000 2.487 114 V HA 0.382 4.501 4.120 -0.001 0.000 0.298 114 V C -0.791 175.205 176.094 -0.164 0.000 1.028 114 V CA -0.755 61.495 62.300 -0.083 0.000 0.860 114 V CB 1.657 33.361 31.823 -0.199 0.000 0.991 114 V HN 0.698 nan 8.190 nan 0.000 0.427 115 L N 6.312 127.658 121.223 0.205 0.000 2.270 115 L HA 0.739 5.079 4.340 -0.001 0.000 0.286 115 L C 0.535 177.366 176.870 -0.065 0.000 1.059 115 L CA -0.062 54.827 54.840 0.081 0.000 0.839 115 L CB 0.612 42.776 42.059 0.175 0.000 1.221 115 L HN 0.716 nan 8.230 nan 0.000 0.431 116 A N 4.890 127.594 122.820 -0.193 0.000 2.409 116 A HA 0.578 4.898 4.320 -0.001 0.000 0.262 116 A C -0.206 177.231 177.584 -0.245 0.000 1.113 116 A CA -0.225 51.664 52.037 -0.247 0.000 0.790 116 A CB -0.125 18.744 19.000 -0.218 0.000 1.046 116 A HN 0.853 nan 8.150 nan 0.000 0.496 117 C N 0.361 119.408 119.300 -0.422 0.000 3.080 117 C HA 0.788 5.247 4.460 -0.001 0.000 0.307 117 C C -1.403 173.090 174.990 -0.827 0.000 1.311 117 C CA -0.715 58.062 59.018 -0.401 0.000 1.533 117 C CB 1.109 28.746 27.740 -0.170 0.000 1.970 117 C HN 0.783 nan 8.230 nan 0.000 0.467 118 Y N 0.875 121.203 120.300 0.047 0.000 2.307 118 Y HA 0.362 4.912 4.550 -0.000 0.000 0.323 118 Y C 0.487 176.412 175.900 0.041 0.000 1.100 118 Y CA -0.719 57.411 58.100 0.051 0.000 1.140 118 Y CB 0.593 39.081 38.460 0.048 0.000 1.159 118 Y HN 0.881 nan 8.280 nan 0.000 0.436 119 N N 2.457 121.241 118.700 0.140 0.000 2.758 119 N HA -0.242 4.498 4.740 -0.001 0.000 0.248 119 N C 1.015 176.557 175.510 0.054 0.000 1.076 119 N CA 0.778 53.882 53.050 0.090 0.000 0.696 119 N CB -0.775 37.771 38.487 0.098 0.000 0.979 119 N HN 1.231 nan 8.380 nan 0.000 0.550 120 G N -0.598 108.219 108.800 0.028 0.000 2.267 120 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.257 120 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.257 120 G C 0.016 174.933 174.900 0.028 0.000 0.998 120 G CA 0.565 45.678 45.100 0.021 0.000 0.620 120 G HN 0.748 nan 8.290 nan 0.000 0.529 121 S N 3.097 118.822 115.700 0.042 0.000 2.422 121 S HA 0.643 5.113 4.470 -0.001 0.000 0.308 121 S C -1.750 172.873 174.600 0.039 0.000 1.097 121 S CA -0.947 57.282 58.200 0.049 0.000 1.099 121 S CB 1.584 64.824 63.200 0.068 0.000 0.976 121 S HN 0.343 nan 8.310 nan 0.000 0.471 122 P HA 0.175 nan 4.420 nan 0.000 0.272 122 P C 0.138 177.464 177.300 0.045 0.000 1.230 122 P CA -0.280 62.824 63.100 0.007 0.000 0.788 122 P CB 1.194 32.898 31.700 0.008 0.000 0.949 123 S N 0.776 116.506 115.700 0.050 0.000 2.931 123 S HA 0.449 4.919 4.470 -0.001 0.000 0.251 123 S C 0.865 175.508 174.600 0.071 0.000 1.078 123 S CA 0.366 58.621 58.200 0.093 0.000 0.835 123 S CB -0.183 63.129 63.200 0.186 0.000 0.798 123 S HN 0.706 nan 8.310 nan 0.000 0.495 124 G N 0.383 109.217 108.800 0.056 0.000 2.687 124 G HA2 0.628 4.587 3.960 -0.001 0.000 0.291 124 G HA3 0.628 4.587 3.960 -0.001 0.000 0.291 124 G C -2.025 172.882 174.900 0.013 0.000 1.420 124 G CA -0.246 44.890 45.100 0.059 0.000 0.796 124 G HN 0.936 nan 8.290 nan 0.000 0.485 125 V N 0.196 120.122 119.914 0.019 0.000 2.851 125 V HA 0.856 4.976 4.120 -0.001 0.000 0.307 125 V C -1.573 174.490 176.094 -0.052 0.000 1.129 125 V CA -0.797 61.445 62.300 -0.097 0.000 0.932 125 V CB 1.260 33.082 31.823 -0.001 0.000 1.024 125 V HN 1.357 nan 8.190 nan 0.000 0.426 126 Y N 2.780 123.013 120.300 -0.111 0.000 2.818 126 Y HA 0.860 5.410 4.550 -0.000 0.000 0.322 126 Y C -0.576 175.193 175.900 -0.219 0.000 1.323 126 Y CA -1.279 56.726 58.100 -0.159 0.000 1.090 126 Y CB 1.042 39.395 38.460 -0.179 0.000 1.328 126 Y HN 0.641 nan 8.280 nan 0.000 0.482 127 Q N 0.215 119.999 119.800 -0.026 0.000 2.193 127 Q HA 0.782 5.122 4.340 -0.001 0.000 0.246 127 Q C -1.468 174.378 176.000 -0.255 0.000 0.959 127 Q CA -0.172 55.491 55.803 -0.233 0.000 0.904 127 Q CB 1.727 30.288 28.738 -0.295 0.000 1.238 127 Q HN 0.890 nan 8.270 nan 0.000 0.469 128 C N 0.662 119.634 119.300 -0.547 0.000 3.321 128 C HA 0.985 5.444 4.460 -0.001 0.000 0.329 128 C C -1.356 173.195 174.990 -0.731 0.000 1.394 128 C CA -0.507 58.147 59.018 -0.606 0.000 1.291 128 C CB 1.721 29.042 27.740 -0.699 0.000 1.606 128 C HN 0.891 nan 8.230 nan 0.000 0.463 129 A N 1.167 123.692 122.820 -0.492 0.000 2.422 129 A HA 0.751 5.071 4.320 -0.001 0.000 0.302 129 A C -0.722 176.748 177.584 -0.190 0.000 1.041 129 A CA -0.400 51.442 52.037 -0.324 0.000 0.708 129 A CB 1.059 19.916 19.000 -0.238 0.000 1.257 129 A HN 0.941 nan 8.150 nan 0.000 0.414 130 M N 3.348 122.903 119.600 -0.075 0.000 2.628 130 M HA 0.147 4.627 4.480 -0.001 0.000 0.326 130 M C 0.517 176.760 176.300 -0.096 0.000 1.613 130 M CA 0.157 55.419 55.300 -0.063 0.000 1.387 130 M CB -1.107 31.449 32.600 -0.072 0.000 1.761 130 M HN 0.613 nan 8.290 nan 0.000 0.459 131 R N 5.608 126.059 120.500 -0.082 0.000 2.679 131 R HA 0.067 4.407 4.340 -0.001 0.000 0.268 131 R C -1.629 174.610 176.300 -0.101 0.000 1.044 131 R CA -1.104 54.948 56.100 -0.080 0.000 1.105 131 R CB -0.371 29.899 30.300 -0.049 0.000 0.989 131 R HN 0.458 nan 8.270 nan 0.000 0.447 132 P HA -0.294 nan 4.420 nan 0.000 0.218 132 P C 0.504 177.751 177.300 -0.088 0.000 1.132 132 P CA 1.767 64.806 63.100 -0.103 0.000 0.968 132 P CB -0.076 31.594 31.700 -0.051 0.000 0.783 133 N N -1.315 117.416 118.700 0.052 0.000 2.601 133 N HA -0.140 4.599 4.740 -0.001 0.000 0.201 133 N C -0.416 175.333 175.510 0.399 0.000 1.355 133 N CA 0.472 53.652 53.050 0.217 0.000 0.880 133 N CB -1.688 36.912 38.487 0.188 0.000 1.071 133 N HN 0.349 nan 8.380 nan 0.000 0.454 134 H N -2.388 116.795 119.070 0.189 0.000 2.992 134 H HA -0.170 4.386 4.556 -0.000 0.000 0.266 134 H C 0.205 175.668 175.328 0.224 0.000 1.200 134 H CA 1.263 57.456 56.048 0.241 0.000 1.135 134 H CB -2.274 27.707 29.762 0.366 0.000 1.282 134 H HN 0.688 nan 8.280 nan 0.000 0.351 135 T N -2.354 112.313 114.554 0.188 0.000 2.893 135 T HA 0.724 5.073 4.350 -0.001 0.000 0.279 135 T C 0.124 174.849 174.700 0.043 0.000 0.991 135 T CA -0.883 61.273 62.100 0.094 0.000 0.950 135 T CB 2.239 71.138 68.868 0.051 0.000 1.223 135 T HN 0.115 nan 8.240 nan 0.000 0.585 136 I N 0.499 121.102 120.570 0.055 0.000 2.607 136 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 136 I C -0.345 175.867 176.117 0.159 0.000 1.129 136 I CA -0.674 60.651 61.300 0.041 0.000 1.042 136 I CB 2.533 40.517 38.000 -0.028 0.000 1.242 136 I HN 0.550 nan 8.210 nan 0.000 0.421 137 K N 4.954 125.410 120.400 0.095 0.000 2.180 137 K HA 0.529 4.848 4.320 -0.001 0.000 0.250 137 K C 0.194 176.872 176.600 0.129 0.000 1.135 137 K CA -0.174 56.195 56.287 0.137 0.000 1.037 137 K CB 0.929 33.438 32.500 0.015 0.000 1.624 137 K HN 0.869 nan 8.250 nan 0.000 0.382 138 G N -0.054 108.931 108.800 0.308 0.000 2.887 138 G HA2 0.287 4.246 3.960 -0.001 0.000 0.277 138 G HA3 0.287 4.246 3.960 -0.001 0.000 0.277 138 G C -0.555 174.242 174.900 -0.172 0.000 1.346 138 G CA -0.509 44.658 45.100 0.112 0.000 1.058 138 G HN 0.252 nan 8.290 nan 0.000 0.535 139 S N 0.139 115.528 115.700 -0.518 0.000 2.143 139 S HA 0.420 4.889 4.470 -0.001 0.000 0.188 139 S C -1.115 173.288 174.600 -0.329 0.000 1.431 139 S CA -0.416 57.569 58.200 -0.359 0.000 1.253 139 S CB -0.266 62.655 63.200 -0.465 0.000 1.137 139 S HN 0.320 nan 8.310 nan 0.000 0.457 140 F N 1.114 120.906 119.950 -0.264 0.000 2.397 140 F HA 0.688 5.215 4.527 -0.000 0.000 0.331 140 F C 0.377 176.269 175.800 0.152 0.000 1.090 140 F CA -1.006 56.922 58.000 -0.120 0.000 1.065 140 F CB 0.627 39.310 39.000 -0.529 0.000 1.184 140 F HN 0.167 nan 8.300 nan 0.000 0.499 141 L N 0.720 122.225 121.223 0.470 0.000 2.218 141 L HA 0.404 4.744 4.340 -0.001 0.000 0.243 141 L C -0.411 176.694 176.870 0.391 0.000 1.132 141 L CA -1.334 53.727 54.840 0.367 0.000 1.052 141 L CB 1.424 43.598 42.059 0.192 0.000 1.599 141 L HN 0.600 nan 8.230 nan 0.000 0.468 142 N N 0.585 119.422 118.700 0.229 0.000 2.381 142 N HA 0.181 4.921 4.740 -0.001 0.000 0.288 142 N C 0.360 176.046 175.510 0.293 0.000 1.346 142 N CA 1.359 54.528 53.050 0.199 0.000 0.970 142 N CB 0.091 38.631 38.487 0.089 0.000 1.351 142 N HN 0.746 nan 8.380 nan 0.000 0.488 143 G N 1.653 110.666 108.800 0.354 0.000 2.238 143 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.217 143 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.217 143 G C 1.124 176.225 174.900 0.336 0.000 0.996 143 G CA 0.503 45.825 45.100 0.370 0.000 0.632 143 G HN 0.958 nan 8.290 nan 0.000 0.503 144 S N -0.316 115.632 115.700 0.413 0.000 2.419 144 S HA -0.061 4.409 4.470 -0.001 0.000 0.235 144 S C 1.507 176.218 174.600 0.184 0.000 1.019 144 S CA 1.034 59.258 58.200 0.039 0.000 0.982 144 S CB -0.836 62.514 63.200 0.251 0.000 0.789 144 S HN 1.220 nan 8.310 nan 0.000 0.490 145 C N 2.719 122.207 119.300 0.313 0.000 2.211 145 C HA 0.420 4.880 4.460 -0.001 0.000 0.393 145 C C 1.882 176.901 174.990 0.048 0.000 1.531 145 C CA 0.725 59.885 59.018 0.238 0.000 1.465 145 C CB -1.225 26.651 27.740 0.227 0.000 2.534 145 C HN 1.000 nan 8.230 nan 0.000 0.592 146 G N 3.031 111.805 108.800 -0.043 0.000 2.253 146 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.209 146 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.209 146 G C 0.236 175.097 174.900 -0.064 0.000 0.997 146 G CA 0.115 45.139 45.100 -0.126 0.000 0.640 146 G HN 0.752 nan 8.290 nan 0.000 0.496 147 S N 0.204 115.931 115.700 0.045 0.000 2.566 147 S HA 0.499 4.968 4.470 -0.001 0.000 0.280 147 S C 0.752 175.437 174.600 0.142 0.000 1.343 147 S CA 0.326 58.580 58.200 0.090 0.000 1.036 147 S CB 1.691 64.993 63.200 0.169 0.000 0.866 147 S HN 1.627 nan 8.310 nan 0.000 0.526 148 V N -0.565 119.453 119.914 0.175 0.000 3.166 148 V HA 1.055 5.175 4.120 -0.001 0.000 0.317 148 V C 0.296 176.689 176.094 0.499 0.000 1.136 148 V CA -0.750 61.705 62.300 0.258 0.000 1.035 148 V CB 1.478 33.412 31.823 0.184 0.000 1.110 148 V HN 0.885 nan 8.190 nan 0.000 0.450 149 G N 0.200 109.310 108.800 0.516 0.000 2.498 149 G HA2 0.920 4.879 3.960 -0.001 0.000 0.312 149 G HA3 0.920 4.879 3.960 -0.001 0.000 0.312 149 G C -1.317 173.917 174.900 0.556 0.000 1.230 149 G CA -0.549 44.847 45.100 0.494 0.000 0.968 149 G HN 1.684 nan 8.290 nan 0.000 0.481 150 F N -1.606 118.404 119.950 0.100 0.000 3.031 150 F HA 0.603 5.130 4.527 -0.001 0.000 0.326 150 F C -1.238 174.464 175.800 -0.163 0.000 1.143 150 F CA -1.542 56.393 58.000 -0.108 0.000 0.871 150 F CB 1.098 39.909 39.000 -0.315 0.000 1.377 150 F HN 0.457 nan 8.300 nan 0.000 0.462 151 N N 0.483 118.998 118.700 -0.308 0.000 2.732 151 N HA 0.684 5.424 4.740 -0.001 0.000 0.259 151 N C -1.812 173.161 175.510 -0.895 0.000 1.402 151 N CA -0.437 52.114 53.050 -0.831 0.000 0.829 151 N CB 2.769 41.045 38.487 -0.352 0.000 1.495 151 N HN 0.458 nan 8.380 nan 0.000 0.511 152 I N 0.034 119.741 120.570 -1.438 0.000 3.239 152 I HA 0.382 4.551 4.170 -0.001 0.000 0.314 152 I C -0.689 175.387 176.117 -0.068 0.000 1.126 152 I CA -0.572 60.422 61.300 -0.509 0.000 0.973 152 I CB 1.708 39.565 38.000 -0.240 0.000 1.252 152 I HN 0.541 nan 8.210 nan 0.000 0.463 153 D N 0.797 121.234 120.400 0.062 0.000 2.969 153 D HA 0.165 4.805 4.640 -0.001 0.000 0.317 153 D C -0.959 175.440 176.300 0.165 0.000 1.650 153 D CA -0.088 53.988 54.000 0.126 0.000 0.789 153 D CB -0.054 40.785 40.800 0.065 0.000 1.277 153 D HN 0.437 nan 8.370 nan 0.000 0.463 154 Y N 2.088 122.423 120.300 0.059 0.000 2.542 154 Y HA -0.412 4.138 4.550 -0.000 0.000 0.040 154 Y C 0.303 176.214 175.900 0.018 0.000 1.731 154 Y CA 1.205 59.332 58.100 0.045 0.000 1.392 154 Y CB 0.009 38.501 38.460 0.053 0.000 2.039 154 Y HN 0.311 nan 8.280 nan 0.000 0.260 155 D N -0.025 120.274 120.400 -0.168 0.000 2.074 155 D HA -0.248 4.392 4.640 -0.001 0.000 0.214 155 D C -0.166 176.090 176.300 -0.074 0.000 1.279 155 D CA 1.205 55.117 54.000 -0.148 0.000 1.539 155 D CB -1.090 39.643 40.800 -0.111 0.000 1.415 155 D HN 0.574 nan 8.370 nan 0.000 0.630 156 C N 2.173 121.451 119.300 -0.036 0.000 2.705 156 C HA 0.524 4.984 4.460 -0.001 0.000 0.369 156 C C -0.738 174.219 174.990 -0.056 0.000 1.069 156 C CA -0.484 58.511 59.018 -0.038 0.000 1.260 156 C CB 0.948 28.666 27.740 -0.038 0.000 1.764 156 C HN 0.166 nan 8.230 nan 0.000 0.469 157 V N 6.186 126.052 119.914 -0.079 0.000 2.383 157 V HA 0.493 4.612 4.120 -0.001 0.000 0.275 157 V C 0.514 176.499 176.094 -0.181 0.000 1.036 157 V CA 0.057 62.229 62.300 -0.213 0.000 0.889 157 V CB 1.833 33.405 31.823 -0.418 0.000 0.985 157 V HN 0.959 nan 8.190 nan 0.000 0.459 158 S N 5.434 121.033 115.700 -0.168 0.000 2.423 158 S HA 0.575 5.044 4.470 -0.001 0.000 0.317 158 S C -0.758 173.833 174.600 -0.015 0.000 1.065 158 S CA -0.530 57.657 58.200 -0.021 0.000 1.111 158 S CB 0.060 63.253 63.200 -0.012 0.000 0.968 158 S HN 0.324 nan 8.310 nan 0.000 0.474 159 F N 3.180 123.243 119.950 0.188 0.000 2.472 159 F HA 0.406 4.932 4.527 -0.001 0.000 0.364 159 F C 1.095 176.883 175.800 -0.021 0.000 1.090 159 F CA -0.692 57.358 58.000 0.084 0.000 1.188 159 F CB 0.433 39.440 39.000 0.011 0.000 1.105 159 F HN 0.871 nan 8.300 nan 0.000 0.536 160 C N 3.586 122.966 119.300 0.134 0.000 2.626 160 C HA 0.792 5.251 4.460 -0.001 0.000 0.310 160 C C -0.863 174.112 174.990 -0.027 0.000 1.191 160 C CA -1.340 57.693 59.018 0.025 0.000 1.517 160 C CB 0.418 28.127 27.740 -0.051 0.000 2.102 160 C HN 0.925 nan 8.230 nan 0.000 0.479 161 Y N 1.502 121.762 120.300 -0.068 0.000 2.572 161 Y HA -0.016 4.534 4.550 -0.001 0.000 0.025 161 Y C -0.764 175.098 175.900 -0.064 0.000 1.771 161 Y CA 0.928 58.985 58.100 -0.072 0.000 1.373 161 Y CB -0.336 37.838 38.460 -0.476 0.000 2.022 161 Y HN 1.185 nan 8.280 nan 0.000 0.264 162 M N 5.695 124.808 119.600 -0.811 0.000 2.326 162 M HA 0.396 4.876 4.480 -0.001 0.000 0.292 162 M C -1.442 174.323 176.300 -0.891 0.000 1.081 162 M CA -0.959 53.976 55.300 -0.607 0.000 0.919 162 M CB 1.206 33.528 32.600 -0.465 0.000 1.634 162 M HN 0.753 nan 8.290 nan 0.000 0.451 163 H N 3.159 121.883 119.070 -0.576 0.000 2.722 163 H HA 0.324 4.880 4.556 -0.000 0.000 0.328 163 H C -0.277 174.839 175.328 -0.353 0.000 1.067 163 H CA 0.972 56.776 56.048 -0.406 0.000 1.447 163 H CB 0.633 30.293 29.762 -0.169 0.000 1.469 163 H HN 0.672 nan 8.280 nan 0.000 0.544 164 H N 2.979 121.607 119.070 -0.737 0.000 2.162 164 H HA 0.179 4.735 4.556 -0.000 0.000 0.228 164 H C 0.126 175.282 175.328 -0.288 0.000 0.941 164 H CA 0.043 55.903 56.048 -0.314 0.000 1.213 164 H CB 0.633 30.281 29.762 -0.190 0.000 1.318 164 H HN 0.432 nan 8.280 nan 0.000 0.496 165 M N 0.789 120.274 119.600 -0.192 0.000 2.724 165 M HA 0.307 4.787 4.480 -0.001 0.000 0.310 165 M C -0.396 175.846 176.300 -0.097 0.000 1.217 165 M CA -0.508 54.734 55.300 -0.096 0.000 0.894 165 M CB 2.359 34.986 32.600 0.046 0.000 1.719 165 M HN 0.171 nan 8.290 nan 0.000 0.479 166 E N 1.718 121.924 120.200 0.011 0.000 2.216 166 E HA 0.494 4.844 4.350 -0.001 0.000 0.260 166 E C -1.329 175.234 176.600 -0.062 0.000 0.880 166 E CA -0.387 56.003 56.400 -0.017 0.000 0.765 166 E CB 1.395 31.146 29.700 0.086 0.000 1.174 166 E HN 0.599 nan 8.360 nan 0.000 0.417 167 L N 5.336 126.489 121.223 -0.117 0.000 2.467 167 L HA 0.145 4.484 4.340 -0.001 0.000 0.270 167 L C -1.549 175.292 176.870 -0.048 0.000 1.205 167 L CA -1.486 53.310 54.840 -0.074 0.000 0.828 167 L CB 0.206 42.213 42.059 -0.087 0.000 1.101 167 L HN 0.518 nan 8.230 nan 0.000 0.479 168 P HA -0.101 nan 4.420 nan 0.000 0.229 168 P C 0.954 178.249 177.300 -0.009 0.000 1.150 168 P CA 0.976 64.073 63.100 -0.005 0.000 0.765 168 P CB 0.106 31.810 31.700 0.006 0.000 0.783 169 T N -2.380 112.163 114.554 -0.019 0.000 3.148 169 T HA 0.222 4.572 4.350 -0.001 0.000 0.253 169 T C 1.608 176.285 174.700 -0.038 0.000 1.134 169 T CA 0.723 62.813 62.100 -0.016 0.000 1.051 169 T CB -0.487 68.379 68.868 -0.004 0.000 0.959 169 T HN 0.245 nan 8.240 nan 0.000 0.525 170 G N 1.447 110.207 108.800 -0.067 0.000 2.179 170 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 170 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 170 G C 0.384 175.141 174.900 -0.238 0.000 0.977 170 G CA 0.273 45.315 45.100 -0.098 0.000 0.641 170 G HN 0.837 nan 8.290 nan 0.000 0.533 171 V N -2.641 117.125 119.914 -0.247 0.000 3.262 171 V HA 0.894 5.013 4.120 -0.001 0.000 0.313 171 V C 0.308 176.077 176.094 -0.542 0.000 1.070 171 V CA -1.118 61.001 62.300 -0.301 0.000 1.049 171 V CB 1.181 32.947 31.823 -0.096 0.000 1.157 171 V HN 0.334 nan 8.190 nan 0.000 0.454 172 H N 0.154 119.259 119.070 0.058 0.000 2.524 172 H HA 0.874 5.430 4.556 -0.001 0.000 0.353 172 H C -0.039 175.310 175.328 0.035 0.000 1.136 172 H CA 0.290 56.390 56.048 0.085 0.000 1.193 172 H CB 1.709 31.517 29.762 0.076 0.000 1.558 172 H HN 1.154 nan 8.280 nan 0.000 0.515 173 A N 1.901 124.774 122.820 0.088 0.000 2.386 173 A HA 0.849 5.169 4.320 -0.001 0.000 0.311 173 A C -0.035 177.576 177.584 0.044 0.000 1.068 173 A CA 0.036 52.102 52.037 0.049 0.000 0.743 173 A CB 1.469 20.352 19.000 -0.195 0.000 1.258 173 A HN 0.876 nan 8.150 nan 0.000 0.429 174 G N -0.520 108.315 108.800 0.058 0.000 2.772 174 G HA2 0.806 4.766 3.960 -0.001 0.000 0.284 174 G HA3 0.806 4.766 3.960 -0.001 0.000 0.284 174 G C -0.411 174.155 174.900 -0.556 0.000 1.217 174 G CA 0.427 45.277 45.100 -0.417 0.000 0.831 174 G HN 1.737 nan 8.290 nan 0.000 0.523 175 T N -1.901 112.338 114.554 -0.524 0.000 2.787 175 T HA 0.625 4.975 4.350 -0.001 0.000 0.297 175 T C -0.907 173.565 174.700 -0.379 0.000 1.221 175 T CA 0.065 61.849 62.100 -0.528 0.000 1.006 175 T CB 1.755 70.249 68.868 -0.625 0.000 1.328 175 T HN 0.765 nan 8.240 nan 0.000 0.509 176 D N 0.336 120.381 120.400 -0.591 0.000 2.440 176 D HA 0.333 4.973 4.640 -0.001 0.000 0.269 176 D C 0.454 176.491 176.300 -0.438 0.000 1.249 176 D CA -0.870 52.898 54.000 -0.386 0.000 1.055 176 D CB 0.045 40.611 40.800 -0.390 0.000 1.104 176 D HN 0.351 nan 8.370 nan 0.000 0.561 177 L N -0.596 120.272 121.223 -0.592 0.000 2.805 177 L HA 0.208 4.548 4.340 -0.001 0.000 0.237 177 L C 0.712 177.195 176.870 -0.645 0.000 1.252 177 L CA 0.454 54.713 54.840 -0.968 0.000 1.064 177 L CB -0.706 40.039 42.059 -2.190 0.000 1.361 177 L HN 0.379 nan 8.230 nan 0.000 0.474 178 E N -0.703 119.302 120.200 -0.324 0.000 2.660 178 E HA 0.262 4.612 4.350 -0.001 0.000 0.216 178 E C 1.280 177.804 176.600 -0.127 0.000 0.986 178 E CA 0.398 56.719 56.400 -0.132 0.000 1.037 178 E CB 0.797 30.460 29.700 -0.062 0.000 1.041 178 E HN 0.348 nan 8.360 nan 0.000 0.480 179 G N 2.446 111.136 108.800 -0.184 0.000 2.162 179 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.260 179 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.260 179 G C 0.089 174.898 174.900 -0.152 0.000 0.976 179 G CA 0.323 45.339 45.100 -0.140 0.000 0.655 179 G HN 0.139 nan 8.290 nan 0.000 0.533 180 K N -0.008 120.269 120.400 -0.204 0.000 2.234 180 K HA 0.543 4.863 4.320 -0.001 0.000 0.277 180 K C -0.108 176.339 176.600 -0.254 0.000 1.038 180 K CA -0.794 55.394 56.287 -0.166 0.000 0.888 180 K CB 0.795 33.191 32.500 -0.172 0.000 1.091 180 K HN 0.055 nan 8.250 nan 0.000 0.467 181 F N 2.186 121.988 119.950 -0.247 0.000 2.518 181 F HA 0.055 4.581 4.527 -0.001 0.000 0.359 181 F C 0.397 176.147 175.800 -0.083 0.000 1.118 181 F CA 0.149 58.055 58.000 -0.156 0.000 1.287 181 F CB 0.274 39.242 39.000 -0.052 0.000 1.132 181 F HN 0.378 nan 8.300 nan 0.000 0.587 182 Y N 2.168 122.594 120.300 0.211 0.000 2.359 182 Y HA 0.438 4.988 4.550 0.000 0.000 0.334 182 Y C 0.880 176.960 175.900 0.301 0.000 1.058 182 Y CA 0.323 58.572 58.100 0.248 0.000 1.244 182 Y CB 0.378 39.031 38.460 0.321 0.000 1.187 182 Y HN 0.874 nan 8.280 nan 0.000 0.510 183 G N 4.405 113.228 108.800 0.037 0.000 2.782 183 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.228 183 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.228 183 G C -2.153 172.655 174.900 -0.154 0.000 1.372 183 G CA -0.734 44.202 45.100 -0.274 0.000 0.862 183 G HN 0.504 nan 8.290 nan 0.000 0.547 184 P HA 0.240 nan 4.420 nan 0.000 0.211 184 P C 0.739 177.835 177.300 -0.341 0.000 1.158 184 P CA 1.308 64.130 63.100 -0.464 0.000 0.704 184 P CB -0.190 31.153 31.700 -0.595 0.000 0.618 185 F N -3.440 116.438 119.950 -0.120 0.000 2.149 185 F HA -0.125 4.402 4.527 -0.000 0.000 0.381 185 F C 0.167 175.618 175.800 -0.583 0.000 1.228 185 F CA 0.063 57.929 58.000 -0.223 0.000 1.167 185 F CB -1.786 37.186 39.000 -0.046 0.000 3.604 185 F HN 0.330 nan 8.300 nan 0.000 0.451 186 V N -1.992 117.683 119.914 -0.399 0.000 2.971 186 V HA 0.690 4.810 4.120 -0.001 0.000 0.309 186 V C -0.205 175.618 176.094 -0.451 0.000 1.130 186 V CA -0.855 61.081 62.300 -0.605 0.000 0.964 186 V CB 2.069 33.737 31.823 -0.258 0.000 1.029 186 V HN 0.805 nan 8.190 nan 0.000 0.427 187 D N 1.420 121.596 120.400 -0.374 0.000 2.813 187 D HA 0.088 4.727 4.640 -0.001 0.000 0.248 187 D C 0.338 176.711 176.300 0.121 0.000 1.254 187 D CA 0.234 54.278 54.000 0.073 0.000 0.921 187 D CB -0.466 40.510 40.800 0.293 0.000 1.118 187 D HN 0.558 nan 8.370 nan 0.000 0.450 188 R N 0.373 120.888 120.500 0.024 0.000 2.437 188 R HA 0.215 4.554 4.340 -0.001 0.000 0.310 188 R C -0.004 176.298 176.300 0.005 0.000 0.955 188 R CA -0.794 55.322 56.100 0.028 0.000 0.851 188 R CB 1.271 31.581 30.300 0.015 0.000 1.161 188 R HN -0.001 nan 8.270 nan 0.000 0.446 189 Q N 1.415 121.212 119.800 -0.006 0.000 2.319 189 Q HA -0.030 4.310 4.340 -0.001 0.000 0.217 189 Q C 0.492 176.490 176.000 -0.003 0.000 0.924 189 Q CA 0.376 56.172 55.803 -0.010 0.000 0.964 189 Q CB -0.111 28.615 28.738 -0.020 0.000 1.025 189 Q HN 0.693 nan 8.270 nan 0.000 0.465 190 T N -4.816 109.738 114.554 0.001 0.000 2.855 190 T HA 0.731 5.080 4.350 -0.001 0.000 0.275 190 T C 0.372 175.078 174.700 0.011 0.000 1.022 190 T CA -0.504 61.597 62.100 0.002 0.000 0.977 190 T CB 0.268 69.134 68.868 -0.002 0.000 1.559 190 T HN 0.176 nan 8.240 nan 0.000 0.600 191 A N 0.416 123.241 122.820 0.008 0.000 2.627 191 A HA 0.343 4.663 4.320 -0.001 0.000 0.227 191 A C 0.340 177.940 177.584 0.027 0.000 1.068 191 A CA 0.744 52.789 52.037 0.012 0.000 0.825 191 A CB -1.216 17.785 19.000 0.002 0.000 0.938 191 A HN 0.967 nan 8.150 nan 0.000 0.488 192 Q N -1.698 118.129 119.800 0.045 0.000 3.114 192 Q HA 0.429 4.769 4.340 -0.001 0.000 0.184 192 Q C -0.960 175.108 176.000 0.112 0.000 0.998 192 Q CA 0.150 56.013 55.803 0.100 0.000 1.015 192 Q CB -0.162 28.661 28.738 0.141 0.000 2.210 192 Q HN 2.363 nan 8.270 nan 0.000 0.598 193 A N 0.458 123.382 122.820 0.174 0.000 2.581 193 A HA 0.954 5.274 4.320 -0.001 0.000 0.290 193 A C -1.811 175.933 177.584 0.268 0.000 1.119 193 A CA 0.022 52.151 52.037 0.154 0.000 0.670 193 A CB 1.741 20.792 19.000 0.085 0.000 1.280 193 A HN 0.991 nan 8.150 nan 0.000 0.425 194 A N 0.720 123.656 122.820 0.194 0.000 2.664 194 A HA 0.640 4.960 4.320 -0.001 0.000 0.338 194 A C 0.686 178.361 177.584 0.151 0.000 1.280 194 A CA 0.159 52.336 52.037 0.234 0.000 0.809 194 A CB -0.457 18.638 19.000 0.157 0.000 1.114 194 A HN 2.282 nan 8.150 nan 0.000 0.479 195 G N 1.953 110.833 108.800 0.134 0.000 2.765 195 G HA2 0.297 4.257 3.960 -0.001 0.000 0.230 195 G HA3 0.297 4.257 3.960 -0.001 0.000 0.230 195 G C 0.677 175.624 174.900 0.079 0.000 1.238 195 G CA 0.515 45.666 45.100 0.084 0.000 0.854 195 G HN 1.387 nan 8.290 nan 0.000 0.579 196 T N -1.136 113.451 114.554 0.055 0.000 2.934 196 T HA 0.162 4.511 4.350 -0.001 0.000 0.321 196 T C -0.042 174.685 174.700 0.046 0.000 1.080 196 T CA 0.362 62.489 62.100 0.044 0.000 1.132 196 T CB 1.058 69.946 68.868 0.033 0.000 1.039 196 T HN 0.604 nan 8.240 nan 0.000 0.543 197 D N 0.821 121.239 120.400 0.032 0.000 2.256 197 D HA 0.459 5.099 4.640 -0.001 0.000 0.246 197 D C 0.111 176.404 176.300 -0.012 0.000 1.042 197 D CA -0.413 53.596 54.000 0.015 0.000 0.841 197 D CB 1.546 42.351 40.800 0.009 0.000 1.223 197 D HN 0.650 nan 8.370 nan 0.000 0.470 198 T N 1.496 116.030 114.554 -0.033 0.000 2.888 198 T HA 0.573 4.923 4.350 -0.001 0.000 0.283 198 T C -0.279 174.326 174.700 -0.158 0.000 1.013 198 T CA -0.590 61.466 62.100 -0.073 0.000 0.938 198 T CB 1.017 69.853 68.868 -0.053 0.000 1.298 198 T HN 0.381 nan 8.240 nan 0.000 0.580 199 T N 1.224 115.600 114.554 -0.296 0.000 2.841 199 T HA 0.482 4.832 4.350 -0.001 0.000 0.283 199 T C 0.147 174.618 174.700 -0.381 0.000 1.000 199 T CA -0.601 61.225 62.100 -0.457 0.000 0.977 199 T CB 0.728 68.996 68.868 -1.000 0.000 0.979 199 T HN 0.405 nan 8.240 nan 0.000 0.446 200 I N 3.426 123.853 120.570 -0.239 0.000 2.366 200 I HA 0.032 4.202 4.170 -0.001 0.000 0.302 200 I C 1.801 177.886 176.117 -0.055 0.000 1.194 200 I CA -0.160 61.066 61.300 -0.124 0.000 1.667 200 I CB -0.711 37.245 38.000 -0.073 0.000 1.501 200 I HN 0.745 nan 8.210 nan 0.000 0.776 201 T N 3.719 118.265 114.554 -0.013 0.000 2.624 201 T HA -0.283 4.067 4.350 -0.001 0.000 0.266 201 T C 1.851 176.644 174.700 0.156 0.000 1.050 201 T CA 2.043 64.273 62.100 0.216 0.000 1.163 201 T CB -0.179 68.864 68.868 0.292 0.000 0.861 201 T HN 0.541 nan 8.240 nan 0.000 0.443 202 L N 2.054 123.287 121.223 0.017 0.000 1.989 202 L HA -0.131 4.209 4.340 -0.001 0.000 0.211 202 L C 2.028 178.980 176.870 0.135 0.000 1.071 202 L CA 1.878 56.752 54.840 0.057 0.000 0.749 202 L CB -0.992 41.086 42.059 0.031 0.000 0.890 202 L HN 0.149 nan 8.230 nan 0.000 0.431 203 N N -0.285 118.488 118.700 0.123 0.000 2.094 203 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 203 N C 1.903 177.558 175.510 0.241 0.000 1.023 203 N CA 1.878 55.029 53.050 0.170 0.000 0.857 203 N CB -0.776 37.769 38.487 0.097 0.000 1.013 203 N HN 0.347 nan 8.380 nan 0.000 0.426 204 V N 1.686 121.736 119.914 0.226 0.000 2.287 204 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 204 V C 2.425 178.730 176.094 0.352 0.000 1.053 204 V CA 1.304 63.801 62.300 0.328 0.000 1.027 204 V CB -0.621 31.426 31.823 0.373 0.000 0.646 204 V HN 0.243 nan 8.190 nan 0.000 0.447 205 L N -0.039 121.340 121.223 0.260 0.000 2.131 205 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 205 L C 2.675 179.729 176.870 0.307 0.000 1.092 205 L CA 1.399 56.372 54.840 0.221 0.000 0.759 205 L CB -0.717 41.453 42.059 0.187 0.000 0.903 205 L HN 0.377 nan 8.230 nan 0.000 0.435 206 A N -0.670 122.318 122.820 0.280 0.000 1.897 206 A HA -0.249 4.071 4.320 -0.001 0.000 0.215 206 A C 1.981 179.715 177.584 0.249 0.000 1.181 206 A CA 1.187 53.369 52.037 0.242 0.000 0.620 206 A CB -0.916 18.199 19.000 0.192 0.000 0.821 206 A HN 0.607 nan 8.150 nan 0.000 0.443 207 W N 0.421 121.764 121.300 0.071 0.000 2.358 207 W HA -0.140 4.519 4.660 -0.001 0.000 0.303 207 W C 1.551 177.991 176.519 -0.132 0.000 1.208 207 W CA 1.605 58.931 57.345 -0.032 0.000 1.274 207 W CB -0.529 28.972 29.460 0.068 0.000 1.138 207 W HN 0.242 nan 8.180 nan 0.000 0.515 208 L N -0.119 121.008 121.223 -0.160 0.000 2.012 208 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 208 L C 2.389 179.092 176.870 -0.279 0.000 1.073 208 L CA 2.031 56.594 54.840 -0.462 0.000 0.748 208 L CB -1.602 40.283 42.059 -0.290 0.000 0.891 208 L HN 0.039 nan 8.230 nan 0.000 0.431 209 Y N -0.990 119.220 120.300 -0.151 0.000 2.165 209 Y HA -0.307 4.243 4.550 -0.000 0.000 0.286 209 Y C 2.420 178.177 175.900 -0.238 0.000 1.155 209 Y CA 1.467 59.484 58.100 -0.139 0.000 1.164 209 Y CB -0.778 37.615 38.460 -0.110 0.000 0.978 209 Y HN 0.253 nan 8.280 nan 0.000 0.513 210 A N 0.251 122.946 122.820 -0.209 0.000 1.851 210 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 210 A C 2.421 179.701 177.584 -0.506 0.000 1.195 210 A CA 2.093 53.815 52.037 -0.524 0.000 0.622 210 A CB -1.456 16.954 19.000 -0.984 0.000 0.831 210 A HN 0.418 nan 8.150 nan 0.000 0.444 211 A N -1.030 121.441 122.820 -0.582 0.000 2.139 211 A HA 0.052 4.372 4.320 -0.001 0.000 0.221 211 A C 2.089 179.592 177.584 -0.134 0.000 1.159 211 A CA 1.836 53.603 52.037 -0.451 0.000 0.662 211 A CB -0.622 17.919 19.000 -0.766 0.000 0.796 211 A HN 0.400 nan 8.150 nan 0.000 0.463 212 V N -0.260 119.594 119.914 -0.101 0.000 2.426 212 V HA -0.114 4.006 4.120 -0.001 0.000 0.242 212 V C 2.210 178.241 176.094 -0.106 0.000 1.036 212 V CA 1.375 63.626 62.300 -0.082 0.000 1.044 212 V CB -0.497 31.241 31.823 -0.143 0.000 0.688 212 V HN 0.579 nan 8.190 nan 0.000 0.462 213 I N 1.095 121.598 120.570 -0.113 0.000 2.657 213 I HA -0.194 3.976 4.170 -0.001 0.000 0.261 213 I C 0.483 176.545 176.117 -0.091 0.000 1.212 213 I CA 1.404 62.648 61.300 -0.094 0.000 1.453 213 I CB -0.482 37.459 38.000 -0.098 0.000 1.092 213 I HN 0.380 nan 8.210 nan 0.000 0.452 214 N N 0.716 119.350 118.700 -0.109 0.000 2.610 214 N HA 0.363 5.103 4.740 -0.001 0.000 0.309 214 N C 0.416 175.897 175.510 -0.049 0.000 1.536 214 N CA 0.505 53.509 53.050 -0.075 0.000 0.954 214 N CB 1.142 39.578 38.487 -0.085 0.000 1.310 214 N HN 0.352 nan 8.380 nan 0.000 0.502 215 G N 0.435 109.207 108.800 -0.046 0.000 2.650 215 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.264 215 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.264 215 G C -1.209 173.687 174.900 -0.006 0.000 1.263 215 G CA -0.389 44.695 45.100 -0.026 0.000 0.960 215 G HN 0.381 nan 8.290 nan 0.000 0.548 216 D N 1.613 122.046 120.400 0.055 0.000 8.243 216 D HA -0.122 4.518 4.640 -0.001 0.000 0.131 216 D C 1.467 177.857 176.300 0.151 0.000 1.185 216 D CA 1.609 55.720 54.000 0.184 0.000 0.889 216 D CB -0.283 40.654 40.800 0.229 0.000 1.714 216 D HN 0.983 nan 8.370 nan 0.000 0.978 217 R N 2.186 122.630 120.500 -0.093 0.000 2.590 217 R HA 0.096 4.436 4.340 -0.001 0.000 0.410 217 R C 1.720 177.679 176.300 -0.568 0.000 1.010 217 R CA -0.763 55.006 56.100 -0.552 0.000 1.155 217 R CB -0.314 29.766 30.300 -0.366 0.000 1.455 217 R HN 0.484 nan 8.270 nan 0.000 0.567 218 W N 1.681 122.796 121.300 -0.309 0.000 2.388 218 W HA -0.119 4.541 4.660 -0.000 0.000 0.294 218 W C 0.920 177.340 176.519 -0.165 0.000 1.212 218 W CA 0.572 57.816 57.345 -0.167 0.000 1.271 218 W CB -0.989 28.460 29.460 -0.017 0.000 1.126 218 W HN 0.124 nan 8.180 nan 0.000 0.535 219 F N 1.139 120.232 119.950 -1.427 0.000 2.234 219 F HA 0.159 4.685 4.527 -0.001 0.000 0.299 219 F C 1.266 176.688 175.800 -0.632 0.000 1.087 219 F CA 0.085 57.295 58.000 -1.318 0.000 1.340 219 F CB -1.565 36.644 39.000 -1.318 0.000 1.031 219 F HN -0.357 nan 8.300 nan 0.000 0.500 220 L N 2.833 123.470 121.223 -0.976 0.000 2.490 220 L HA 0.062 4.402 4.340 -0.001 0.000 0.274 220 L C -0.322 176.306 176.870 -0.403 0.000 1.201 220 L CA 0.115 54.580 54.840 -0.625 0.000 0.869 220 L CB -0.007 41.653 42.059 -0.666 0.000 1.123 220 L HN 0.442 nan 8.230 nan 0.000 0.484 221 N N 0.923 119.436 118.700 -0.313 0.000 2.455 221 N HA 0.444 5.184 4.740 -0.001 0.000 0.278 221 N C 0.079 175.383 175.510 -0.344 0.000 1.291 221 N CA -1.023 51.835 53.050 -0.320 0.000 0.780 221 N CB 1.043 39.372 38.487 -0.263 0.000 1.520 221 N HN 0.153 nan 8.380 nan 0.000 0.486 222 R N -0.338 119.861 120.500 -0.502 0.000 2.066 222 R HA 0.207 4.547 4.340 -0.001 0.000 0.232 222 R C -0.128 175.999 176.300 -0.288 0.000 1.131 222 R CA 0.920 56.769 56.100 -0.419 0.000 0.955 222 R CB -0.789 29.224 30.300 -0.478 0.000 0.851 222 R HN 0.529 nan 8.270 nan 0.000 0.432 223 F N 0.293 120.211 119.950 -0.053 0.000 2.629 223 F HA 0.054 4.581 4.527 -0.001 0.000 0.369 223 F C 1.389 177.159 175.800 -0.049 0.000 1.125 223 F CA 0.135 58.111 58.000 -0.040 0.000 1.330 223 F CB -0.257 38.726 39.000 -0.029 0.000 1.071 223 F HN -0.071 nan 8.300 nan 0.000 0.595 224 T N 0.140 114.785 114.554 0.151 0.000 2.735 224 T HA 0.794 5.144 4.350 -0.001 0.000 0.262 224 T C -0.546 174.194 174.700 0.067 0.000 0.955 224 T CA -0.178 61.958 62.100 0.061 0.000 1.022 224 T CB 1.563 70.447 68.868 0.027 0.000 1.455 224 T HN 0.719 nan 8.240 nan 0.000 0.583 225 T N 0.357 114.935 114.554 0.040 0.000 2.800 225 T HA 0.453 4.803 4.350 -0.001 0.000 0.327 225 T C -1.322 173.411 174.700 0.054 0.000 1.838 225 T CA -0.493 61.640 62.100 0.055 0.000 1.024 225 T CB 0.845 69.759 68.868 0.077 0.000 1.755 225 T HN 0.983 nan 8.240 nan 0.000 0.507 226 T N 0.898 115.499 114.554 0.079 0.000 2.927 226 T HA 0.564 4.914 4.350 -0.001 0.000 0.281 226 T C 1.224 176.006 174.700 0.135 0.000 0.998 226 T CA -0.800 61.352 62.100 0.085 0.000 1.019 226 T CB 1.060 69.971 68.868 0.071 0.000 1.061 226 T HN 0.342 nan 8.240 nan 0.000 0.518 227 L N 1.684 122.982 121.223 0.124 0.000 2.056 227 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 227 L C 2.164 179.136 176.870 0.170 0.000 1.078 227 L CA 2.104 57.045 54.840 0.169 0.000 0.749 227 L CB -1.334 40.803 42.059 0.131 0.000 0.901 227 L HN 0.924 nan 8.230 nan 0.000 0.433 228 N N -1.746 117.023 118.700 0.115 0.000 2.409 228 N HA -0.194 4.546 4.740 -0.001 0.000 0.179 228 N C 1.554 177.112 175.510 0.081 0.000 1.032 228 N CA 1.271 54.373 53.050 0.087 0.000 0.898 228 N CB -0.381 38.143 38.487 0.062 0.000 0.971 228 N HN 0.481 nan 8.380 nan 0.000 0.441 229 D N -0.836 119.626 120.400 0.104 0.000 2.183 229 D HA -0.126 4.514 4.640 -0.001 0.000 0.205 229 D C 1.478 177.858 176.300 0.132 0.000 0.962 229 D CA 0.462 54.520 54.000 0.096 0.000 0.849 229 D CB -0.258 40.598 40.800 0.094 0.000 0.978 229 D HN 0.240 nan 8.370 nan 0.000 0.488 230 F N 1.542 121.513 119.950 0.035 0.000 2.084 230 F HA -0.091 4.435 4.527 -0.001 0.000 0.296 230 F C 1.857 177.684 175.800 0.044 0.000 1.111 230 F CA 1.322 59.344 58.000 0.036 0.000 1.224 230 F CB -0.752 38.272 39.000 0.040 0.000 0.991 230 F HN -0.075 nan 8.300 nan 0.000 0.471 231 N N 1.038 119.655 118.700 -0.138 0.000 2.182 231 N HA -0.236 4.503 4.740 -0.001 0.000 0.192 231 N C 1.923 177.304 175.510 -0.215 0.000 1.007 231 N CA 1.596 54.513 53.050 -0.222 0.000 0.873 231 N CB -0.759 37.718 38.487 -0.018 0.000 0.998 231 N HN 0.358 nan 8.380 nan 0.000 0.436 232 L N 0.859 122.000 121.223 -0.136 0.000 2.046 232 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 232 L C 1.977 178.761 176.870 -0.142 0.000 1.077 232 L CA 1.229 56.008 54.840 -0.102 0.000 0.747 232 L CB -0.419 41.611 42.059 -0.049 0.000 0.896 232 L HN -0.090 nan 8.230 nan 0.000 0.432 233 V N -0.239 119.570 119.914 -0.174 0.000 2.809 233 V HA -0.112 4.007 4.120 -0.001 0.000 0.256 233 V C 2.640 178.639 176.094 -0.159 0.000 1.080 233 V CA 1.090 63.317 62.300 -0.123 0.000 1.102 233 V CB -1.204 30.619 31.823 0.000 0.000 0.705 233 V HN 0.547 nan 8.190 nan 0.000 0.475 234 A N -0.243 122.372 122.820 -0.342 0.000 2.014 234 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 234 A C 2.153 179.711 177.584 -0.043 0.000 1.163 234 A CA 1.403 53.299 52.037 -0.235 0.000 0.652 234 A CB -0.325 18.456 19.000 -0.365 0.000 0.808 234 A HN 0.392 nan 8.150 nan 0.000 0.449 235 M N 0.045 119.586 119.600 -0.098 0.000 2.200 235 M HA -0.016 4.463 4.480 -0.001 0.000 0.265 235 M C 1.749 177.981 176.300 -0.114 0.000 1.066 235 M CA 1.218 56.477 55.300 -0.067 0.000 1.127 235 M CB -1.205 31.353 32.600 -0.070 0.000 1.379 235 M HN 0.377 nan 8.290 nan 0.000 0.420 236 K N -0.429 119.826 120.400 -0.241 0.000 2.097 236 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 236 K C 0.177 176.478 176.600 -0.498 0.000 1.049 236 K CA 1.101 57.120 56.287 -0.447 0.000 0.933 236 K CB -0.145 31.911 32.500 -0.739 0.000 0.717 236 K HN 0.278 nan 8.250 nan 0.000 0.442 237 Y N 1.397 121.714 120.300 0.029 0.000 2.845 237 Y HA 0.177 4.727 4.550 -0.001 0.000 0.385 237 Y C -0.440 175.614 175.900 0.256 0.000 1.133 237 Y CA -1.425 56.745 58.100 0.116 0.000 1.660 237 Y CB -0.921 37.571 38.460 0.055 0.000 1.683 237 Y HN 0.004 nan 8.280 nan 0.000 0.503 238 N N 1.508 120.338 118.700 0.217 0.000 3.046 238 N HA -0.260 4.480 4.740 -0.001 0.000 0.301 238 N C -1.250 174.350 175.510 0.149 0.000 1.069 238 N CA 0.827 53.964 53.050 0.146 0.000 0.855 238 N CB -0.451 38.082 38.487 0.077 0.000 0.940 238 N HN 0.357 nan 8.380 nan 0.000 0.623 239 Y N -0.059 120.265 120.300 0.039 0.000 2.549 239 Y HA 0.352 4.901 4.550 -0.000 0.000 0.339 239 Y C 0.380 176.283 175.900 0.004 0.000 1.053 239 Y CA -1.263 56.856 58.100 0.032 0.000 1.105 239 Y CB 1.250 39.732 38.460 0.037 0.000 1.258 239 Y HN 0.194 nan 8.280 nan 0.000 0.478 240 E N 4.750 124.986 120.200 0.060 0.000 2.354 240 E HA 0.245 4.594 4.350 -0.001 0.000 0.269 240 E C -2.676 173.980 176.600 0.094 0.000 1.036 240 E CA -1.982 54.445 56.400 0.045 0.000 0.876 240 E CB 0.573 30.266 29.700 -0.012 0.000 1.009 240 E HN 0.168 nan 8.360 nan 0.000 0.416 241 P HA 0.099 nan 4.420 nan 0.000 0.277 241 P C -0.986 176.402 177.300 0.146 0.000 1.240 241 P CA -0.529 62.623 63.100 0.086 0.000 0.798 241 P CB 0.749 32.493 31.700 0.074 0.000 0.979 242 L N 2.954 124.299 121.223 0.204 0.000 2.257 242 L HA 0.315 4.654 4.340 -0.001 0.000 0.290 242 L C 0.783 177.844 176.870 0.318 0.000 1.044 242 L CA 0.137 55.155 54.840 0.296 0.000 0.810 242 L CB 0.473 42.761 42.059 0.381 0.000 1.193 242 L HN 0.501 nan 8.230 nan 0.000 0.425 243 T N 0.864 115.698 114.554 0.467 0.000 2.824 243 T HA 0.206 4.556 4.350 -0.001 0.000 0.277 243 T C 0.661 175.465 174.700 0.173 0.000 0.975 243 T CA -0.280 61.958 62.100 0.231 0.000 0.966 243 T CB 0.984 69.887 68.868 0.057 0.000 1.054 243 T HN 0.555 nan 8.240 nan 0.000 0.533 244 Q N -0.241 119.607 119.800 0.081 0.000 2.378 244 Q HA -0.024 4.316 4.340 -0.001 0.000 0.205 244 Q C 1.576 177.592 176.000 0.027 0.000 0.954 244 Q CA 1.421 57.262 55.803 0.064 0.000 0.901 244 Q CB -0.512 28.253 28.738 0.045 0.000 0.981 244 Q HN 0.744 nan 8.270 nan 0.000 0.483 245 D N -0.815 119.558 120.400 -0.045 0.000 2.117 245 D HA -0.160 4.480 4.640 -0.001 0.000 0.198 245 D C 1.339 177.579 176.300 -0.100 0.000 0.982 245 D CA 1.349 55.282 54.000 -0.112 0.000 0.828 245 D CB -0.069 40.601 40.800 -0.217 0.000 0.967 245 D HN 0.560 nan 8.370 nan 0.000 0.464 246 H N 0.245 119.362 119.070 0.077 0.000 2.389 246 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 246 H C 2.361 177.719 175.328 0.051 0.000 1.081 246 H CA 0.559 56.654 56.048 0.078 0.000 1.345 246 H CB -0.037 29.787 29.762 0.104 0.000 1.393 246 H HN -0.066 nan 8.280 nan 0.000 0.520 247 V N 1.169 121.180 119.914 0.161 0.000 2.392 247 V HA -0.263 3.857 4.120 -0.001 0.000 0.249 247 V C 1.636 177.753 176.094 0.038 0.000 1.059 247 V CA 1.947 64.302 62.300 0.091 0.000 1.051 247 V CB -0.298 31.572 31.823 0.078 0.000 0.658 247 V HN 0.525 nan 8.190 nan 0.000 0.455 248 D N -0.078 120.341 120.400 0.031 0.000 2.178 248 D HA -0.050 4.589 4.640 -0.001 0.000 0.202 248 D C 2.074 178.368 176.300 -0.010 0.000 0.974 248 D CA 1.167 55.172 54.000 0.008 0.000 0.841 248 D CB 0.019 40.826 40.800 0.011 0.000 0.953 248 D HN 0.432 nan 8.370 nan 0.000 0.478 249 I N 0.498 121.069 120.570 0.002 0.000 2.406 249 I HA -0.155 4.014 4.170 -0.001 0.000 0.249 249 I C 2.231 178.269 176.117 -0.131 0.000 1.122 249 I CA 0.503 61.777 61.300 -0.043 0.000 1.431 249 I CB -0.041 37.968 38.000 0.015 0.000 1.087 249 I HN -0.081 nan 8.210 nan 0.000 0.424 250 L N 0.655 121.813 121.223 -0.108 0.000 2.465 250 L HA -0.028 4.312 4.340 -0.001 0.000 0.224 250 L C 2.600 179.312 176.870 -0.264 0.000 1.145 250 L CA 0.684 55.388 54.840 -0.227 0.000 0.834 250 L CB -0.973 40.983 42.059 -0.172 0.000 0.944 250 L HN 0.300 nan 8.230 nan 0.000 0.451 251 G N 1.511 110.221 108.800 -0.149 0.000 2.624 251 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.221 251 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.221 251 G C -0.688 174.122 174.900 -0.151 0.000 1.169 251 G CA 1.061 46.090 45.100 -0.119 0.000 0.771 251 G HN 0.327 nan 8.290 nan 0.000 0.598 252 P HA -0.051 nan 4.420 nan 0.000 0.214 252 P C 1.956 179.142 177.300 -0.191 0.000 1.163 252 P CA 0.885 63.894 63.100 -0.152 0.000 0.883 252 P CB -0.187 31.424 31.700 -0.149 0.000 0.788 253 L N -0.834 120.210 121.223 -0.298 0.000 2.083 253 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 253 L C 2.593 179.268 176.870 -0.325 0.000 1.083 253 L CA 1.888 56.530 54.840 -0.330 0.000 0.752 253 L CB -1.932 39.827 42.059 -0.499 0.000 0.899 253 L HN 0.010 nan 8.230 nan 0.000 0.433 254 S N -0.012 115.418 115.700 -0.450 0.000 2.359 254 S HA -0.274 4.196 4.470 -0.001 0.000 0.222 254 S C 2.223 176.807 174.600 -0.026 0.000 1.038 254 S CA 1.545 59.646 58.200 -0.165 0.000 1.051 254 S CB -0.384 62.735 63.200 -0.135 0.000 0.944 254 S HN 0.428 nan 8.310 nan 0.000 0.433 255 A N 0.904 123.686 122.820 -0.063 0.000 2.019 255 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 255 A C 2.209 179.776 177.584 -0.028 0.000 1.164 255 A CA 1.749 53.764 52.037 -0.036 0.000 0.644 255 A CB -0.715 18.260 19.000 -0.042 0.000 0.805 255 A HN 0.795 nan 8.150 nan 0.000 0.449 256 Q N -0.233 119.544 119.800 -0.038 0.000 2.250 256 Q HA -0.095 4.245 4.340 -0.001 0.000 0.200 256 Q C 1.859 177.853 176.000 -0.010 0.000 0.941 256 Q CA 1.771 57.557 55.803 -0.028 0.000 0.872 256 Q CB -0.167 28.547 28.738 -0.041 0.000 0.965 256 Q HN 0.685 nan 8.270 nan 0.000 0.480 257 T N -3.695 110.873 114.554 0.022 0.000 3.054 257 T HA 0.235 4.584 4.350 -0.001 0.000 0.259 257 T C 1.184 175.893 174.700 0.016 0.000 1.092 257 T CA 0.723 62.849 62.100 0.043 0.000 1.121 257 T CB 0.159 69.124 68.868 0.162 0.000 0.912 257 T HN 0.460 nan 8.240 nan 0.000 0.489 258 G N 1.212 110.026 108.800 0.025 0.000 2.248 258 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.252 258 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.252 258 G C -0.397 174.496 174.900 -0.011 0.000 1.085 258 G CA -0.143 44.955 45.100 -0.004 0.000 0.845 258 G HN 0.622 nan 8.290 nan 0.000 0.494 259 I N 0.305 120.905 120.570 0.050 0.000 2.563 259 I HA 0.625 4.795 4.170 -0.001 0.000 0.285 259 I C 0.515 176.697 176.117 0.109 0.000 1.123 259 I CA -0.479 60.831 61.300 0.017 0.000 1.059 259 I CB 1.499 39.433 38.000 -0.111 0.000 1.229 259 I HN 0.556 nan 8.210 nan 0.000 0.442 260 A N 4.745 127.588 122.820 0.040 0.000 2.531 260 A HA 0.333 4.653 4.320 -0.001 0.000 0.236 260 A C 1.443 179.082 177.584 0.092 0.000 1.062 260 A CA -0.015 52.053 52.037 0.052 0.000 0.760 260 A CB 0.286 19.293 19.000 0.011 0.000 0.995 260 A HN 0.644 nan 8.150 nan 0.000 0.501 261 V N 3.103 123.085 119.914 0.113 0.000 2.255 261 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 261 V C 2.387 178.497 176.094 0.026 0.000 1.051 261 V CA 2.314 64.694 62.300 0.133 0.000 1.018 261 V CB -1.158 30.712 31.823 0.079 0.000 0.641 261 V HN 0.824 nan 8.190 nan 0.000 0.445 262 L N -0.169 121.054 121.223 -0.000 0.000 2.187 262 L HA -0.197 4.142 4.340 -0.001 0.000 0.213 262 L C 2.332 179.160 176.870 -0.069 0.000 1.100 262 L CA 1.395 56.212 54.840 -0.039 0.000 0.765 262 L CB -0.813 41.244 42.059 -0.004 0.000 0.904 262 L HN 0.409 nan 8.230 nan 0.000 0.437 263 D N -0.023 120.345 120.400 -0.054 0.000 2.091 263 D HA -0.187 4.452 4.640 -0.001 0.000 0.199 263 D C 2.117 178.336 176.300 -0.135 0.000 0.980 263 D CA 1.189 55.140 54.000 -0.082 0.000 0.831 263 D CB 0.028 40.779 40.800 -0.081 0.000 0.987 263 D HN 0.195 nan 8.370 nan 0.000 0.460 264 M N 0.703 120.215 119.600 -0.147 0.000 2.267 264 M HA -0.131 4.349 4.480 -0.001 0.000 0.263 264 M C 1.957 178.123 176.300 -0.222 0.000 1.063 264 M CA 1.161 56.331 55.300 -0.217 0.000 1.090 264 M CB -0.427 32.032 32.600 -0.235 0.000 1.392 264 M HN 0.031 nan 8.290 nan 0.000 0.422 265 C N -0.650 118.485 119.300 -0.276 0.000 2.464 265 C HA 0.183 4.643 4.460 -0.001 0.000 0.278 265 C C 2.789 177.533 174.990 -0.410 0.000 1.375 265 C CA 0.509 59.188 59.018 -0.565 0.000 1.761 265 C CB -1.911 25.399 27.740 -0.717 0.000 1.944 265 C HN 0.683 nan 8.230 nan 0.000 0.509 266 A N 0.792 123.496 122.820 -0.193 0.000 1.968 266 A HA 0.233 4.553 4.320 -0.001 0.000 0.217 266 A C 2.339 179.896 177.584 -0.045 0.000 1.169 266 A CA 1.636 53.636 52.037 -0.062 0.000 0.638 266 A CB -0.645 18.351 19.000 -0.006 0.000 0.812 266 A HN 0.514 nan 8.150 nan 0.000 0.446 267 A N -0.261 122.497 122.820 -0.103 0.000 1.873 267 A HA 0.037 4.357 4.320 -0.001 0.000 0.215 267 A C 2.101 179.634 177.584 -0.086 0.000 1.186 267 A CA 1.665 53.643 52.037 -0.099 0.000 0.616 267 A CB -0.605 18.320 19.000 -0.125 0.000 0.823 267 A HN 0.653 nan 8.150 nan 0.000 0.442 268 L N 0.461 121.620 121.223 -0.106 0.000 2.005 268 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 268 L C 2.293 179.155 176.870 -0.013 0.000 1.072 268 L CA 2.770 57.562 54.840 -0.079 0.000 0.744 268 L CB -0.869 41.137 42.059 -0.088 0.000 0.895 268 L HN 0.502 nan 8.230 nan 0.000 0.433 269 K N -0.535 119.912 120.400 0.078 0.000 2.127 269 K HA -0.295 4.025 4.320 -0.001 0.000 0.208 269 K C 2.063 178.710 176.600 0.079 0.000 1.047 269 K CA 2.137 58.557 56.287 0.222 0.000 0.927 269 K CB -0.241 32.429 32.500 0.283 0.000 0.716 269 K HN 0.658 nan 8.250 nan 0.000 0.450 270 E N 0.597 120.819 120.200 0.036 0.000 2.014 270 E HA -0.147 4.202 4.350 -0.001 0.000 0.190 270 E C 2.235 178.826 176.600 -0.015 0.000 0.980 270 E CA 0.881 57.298 56.400 0.029 0.000 0.807 270 E CB -0.134 29.595 29.700 0.047 0.000 0.770 270 E HN 0.334 nan 8.360 nan 0.000 0.451 271 L N 0.911 122.107 121.223 -0.045 0.000 2.085 271 L HA -0.305 4.035 4.340 -0.001 0.000 0.218 271 L C 2.652 179.456 176.870 -0.110 0.000 1.080 271 L CA 1.359 56.166 54.840 -0.054 0.000 0.776 271 L CB -0.547 41.465 42.059 -0.078 0.000 0.891 271 L HN 0.281 nan 8.230 nan 0.000 0.437 272 L N -1.401 119.690 121.223 -0.221 0.000 2.023 272 L HA -0.203 4.137 4.340 -0.001 0.000 0.205 272 L C 2.683 179.209 176.870 -0.575 0.000 1.073 272 L CA 1.272 55.786 54.840 -0.543 0.000 0.745 272 L CB -0.564 41.060 42.059 -0.724 0.000 0.900 272 L HN 0.265 nan 8.230 nan 0.000 0.435 273 Q N -0.078 119.588 119.800 -0.224 0.000 2.124 273 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 273 Q C 1.446 177.459 176.000 0.023 0.000 0.977 273 Q CA 1.461 57.279 55.803 0.024 0.000 0.850 273 Q CB -0.063 28.736 28.738 0.101 0.000 0.901 273 Q HN 0.652 nan 8.270 nan 0.000 0.429 274 N N -1.021 117.680 118.700 0.002 0.000 2.219 274 N HA 0.313 5.052 4.740 -0.001 0.000 0.238 274 N C 0.581 176.111 175.510 0.033 0.000 1.061 274 N CA 0.265 53.338 53.050 0.038 0.000 1.162 274 N CB 0.452 38.980 38.487 0.067 0.000 1.518 274 N HN 0.175 nan 8.380 nan 0.000 0.609 275 G N -0.564 108.275 108.800 0.065 0.000 2.404 275 G HA2 0.208 4.168 3.960 -0.001 0.000 0.253 275 G HA3 0.208 4.168 3.960 -0.001 0.000 0.253 275 G C -0.460 174.553 174.900 0.188 0.000 1.253 275 G CA -0.357 44.794 45.100 0.086 0.000 0.917 275 G HN 0.181 nan 8.290 nan 0.000 0.480 276 M N -1.147 118.561 119.600 0.180 0.000 2.463 276 M HA 0.319 4.798 4.480 -0.001 0.000 0.201 276 M C -0.090 176.234 176.300 0.040 0.000 1.799 276 M CA 0.126 55.564 55.300 0.229 0.000 1.094 276 M CB 0.440 33.180 32.600 0.233 0.000 1.408 276 M HN 0.479 nan 8.290 nan 0.000 0.581 277 N N 2.035 120.747 118.700 0.019 0.000 2.621 277 N HA -0.131 4.608 4.740 -0.001 0.000 0.269 277 N C 0.229 175.689 175.510 -0.083 0.000 1.154 277 N CA 0.991 54.030 53.050 -0.018 0.000 0.696 277 N CB -1.349 37.136 38.487 -0.003 0.000 0.878 277 N HN 0.927 nan 8.380 nan 0.000 0.550 278 G N 0.331 109.076 108.800 -0.093 0.000 4.240 278 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.254 278 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.254 278 G C -0.250 174.511 174.900 -0.232 0.000 1.712 278 G CA -0.116 44.900 45.100 -0.141 0.000 1.374 278 G HN 0.442 nan 8.290 nan 0.000 0.631 279 R N 3.453 123.678 120.500 -0.458 0.000 2.763 279 R HA 0.143 4.483 4.340 -0.001 0.000 0.348 279 R C 1.323 177.363 176.300 -0.434 0.000 0.826 279 R CA 1.284 56.889 56.100 -0.824 0.000 1.109 279 R CB -0.984 28.080 30.300 -2.061 0.000 0.889 279 R HN 0.919 nan 8.270 nan 0.000 0.402 280 T N -0.051 114.402 114.554 -0.169 0.000 2.914 280 T HA 0.689 5.038 4.350 -0.001 0.000 0.313 280 T C 0.820 175.657 174.700 0.228 0.000 1.137 280 T CA -0.651 61.492 62.100 0.071 0.000 0.946 280 T CB 1.048 69.951 68.868 0.058 0.000 1.558 280 T HN 0.453 nan 8.240 nan 0.000 0.565 281 I N 0.584 121.263 120.570 0.183 0.000 2.627 281 I HA 0.241 4.410 4.170 -0.001 0.000 0.288 281 I C -0.349 175.799 176.117 0.051 0.000 1.202 281 I CA -0.963 60.349 61.300 0.019 0.000 1.050 281 I CB 1.809 39.596 38.000 -0.355 0.000 1.264 281 I HN 0.679 nan 8.210 nan 0.000 0.429 282 L N 6.497 127.716 121.223 -0.008 0.000 3.854 282 L HA -0.356 3.984 4.340 -0.001 0.000 0.460 282 L C 1.300 178.294 176.870 0.206 0.000 1.228 282 L CA 1.023 55.912 54.840 0.082 0.000 0.760 282 L CB -1.430 40.664 42.059 0.058 0.000 1.597 282 L HN 1.202 nan 8.230 nan 0.000 0.852 283 G N -1.684 107.206 108.800 0.150 0.000 3.329 283 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.220 283 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.220 283 G C 0.424 175.421 174.900 0.161 0.000 1.358 283 G CA 0.230 45.413 45.100 0.139 0.000 0.856 283 G HN 0.495 nan 8.290 nan 0.000 0.551 284 S N 0.863 116.713 115.700 0.250 0.000 2.563 284 S HA 0.422 4.891 4.470 -0.001 0.000 0.269 284 S C 1.335 176.069 174.600 0.224 0.000 1.364 284 S CA 1.349 59.691 58.200 0.237 0.000 1.010 284 S CB 1.091 64.473 63.200 0.304 0.000 0.877 284 S HN 1.642 nan 8.310 nan 0.000 0.549 285 T N -1.488 113.164 114.554 0.164 0.000 3.393 285 T HA 0.517 4.866 4.350 -0.001 0.000 0.298 285 T C -0.117 174.668 174.700 0.142 0.000 1.004 285 T CA -0.493 61.692 62.100 0.142 0.000 0.956 285 T CB -1.062 67.854 68.868 0.081 0.000 1.182 285 T HN 0.575 nan 8.240 nan 0.000 0.497 286 I N -2.170 118.501 120.570 0.168 0.000 3.093 286 I HA 0.562 4.731 4.170 -0.001 0.000 0.308 286 I C -1.151 175.025 176.117 0.098 0.000 1.303 286 I CA -1.988 59.379 61.300 0.112 0.000 0.975 286 I CB 1.774 39.789 38.000 0.026 0.000 1.286 286 I HN -0.126 nan 8.210 nan 0.000 0.459 287 L N 1.954 123.222 121.223 0.075 0.000 2.410 287 L HA 0.274 4.613 4.340 -0.001 0.000 0.273 287 L C 0.225 176.811 176.870 -0.472 0.000 1.144 287 L CA 0.138 54.984 54.840 0.009 0.000 0.863 287 L CB 0.344 42.536 42.059 0.223 0.000 1.140 287 L HN 0.621 nan 8.230 nan 0.000 0.463 288 E N 2.911 122.312 120.200 -1.331 0.000 1.936 288 E HA 0.022 4.371 4.350 -0.001 0.000 0.267 288 E C -0.344 175.986 176.600 -0.451 0.000 1.076 288 E CA -0.507 55.270 56.400 -1.039 0.000 0.870 288 E CB 0.302 28.963 29.700 -1.732 0.000 1.093 288 E HN 0.479 nan 8.360 nan 0.000 0.411 289 D N 3.225 123.477 120.400 -0.247 0.000 2.881 289 D HA 0.010 4.649 4.640 -0.001 0.000 0.240 289 D C 0.145 176.359 176.300 -0.144 0.000 1.249 289 D CA -0.129 53.797 54.000 -0.123 0.000 0.839 289 D CB 0.339 41.053 40.800 -0.143 0.000 1.042 289 D HN 0.455 nan 8.370 nan 0.000 0.475 290 E N -0.531 119.560 120.200 -0.182 0.000 2.968 290 E HA 0.229 4.579 4.350 -0.001 0.000 0.202 290 E C -1.315 175.009 176.600 -0.460 0.000 0.979 290 E CA -0.404 55.811 56.400 -0.309 0.000 1.192 290 E CB 0.234 29.688 29.700 -0.409 0.000 1.059 290 E HN 0.067 nan 8.360 nan 0.000 0.470 291 F N 0.217 120.155 119.950 -0.021 0.000 2.536 291 F HA 0.287 4.813 4.527 -0.000 0.000 0.322 291 F C 0.452 176.326 175.800 0.124 0.000 1.144 291 F CA -0.859 57.188 58.000 0.078 0.000 0.924 291 F CB 1.805 40.938 39.000 0.221 0.000 1.181 291 F HN -0.157 nan 8.300 nan 0.000 0.438 292 T N 1.557 116.283 114.554 0.287 0.000 2.847 292 T HA 0.388 4.738 4.350 -0.001 0.000 0.279 292 T C -2.004 172.857 174.700 0.269 0.000 0.984 292 T CA -1.963 60.299 62.100 0.271 0.000 0.988 292 T CB 1.802 70.845 68.868 0.292 0.000 1.040 292 T HN 0.241 nan 8.240 nan 0.000 0.528 293 P HA -0.093 nan 4.420 nan 0.000 0.213 293 P C 1.263 178.511 177.300 -0.087 0.000 1.176 293 P CA 1.524 64.584 63.100 -0.067 0.000 0.919 293 P CB -0.227 31.279 31.700 -0.324 0.000 0.791 294 F N -0.510 119.507 119.950 0.112 0.000 2.154 294 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 294 F C 1.955 177.833 175.800 0.129 0.000 1.087 294 F CA 1.567 59.632 58.000 0.108 0.000 1.274 294 F CB -1.646 37.419 39.000 0.107 0.000 1.009 294 F HN -0.045 nan 8.300 nan 0.000 0.485 295 D N 0.032 120.636 120.400 0.340 0.000 2.144 295 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 295 D C 2.324 178.811 176.300 0.312 0.000 0.984 295 D CA 1.039 55.217 54.000 0.295 0.000 0.834 295 D CB -0.226 40.788 40.800 0.357 0.000 0.955 295 D HN 0.074 nan 8.370 nan 0.000 0.465 296 V N -0.102 120.005 119.914 0.321 0.000 2.667 296 V HA -0.122 3.998 4.120 -0.001 0.000 0.252 296 V C 2.263 178.464 176.094 0.178 0.000 1.065 296 V CA 0.766 63.257 62.300 0.318 0.000 1.083 296 V CB -0.111 31.811 31.823 0.165 0.000 0.692 296 V HN 0.108 nan 8.190 nan 0.000 0.468 297 V N -0.164 119.813 119.914 0.105 0.000 2.548 297 V HA -0.162 3.957 4.120 -0.001 0.000 0.249 297 V C 2.548 178.694 176.094 0.087 0.000 1.055 297 V CA 1.804 64.138 62.300 0.057 0.000 1.065 297 V CB -0.696 31.137 31.823 0.016 0.000 0.681 297 V HN 0.453 nan 8.190 nan 0.000 0.462 298 R N 0.077 120.644 120.500 0.112 0.000 2.080 298 R HA -0.194 4.146 4.340 -0.001 0.000 0.236 298 R C 2.287 178.622 176.300 0.058 0.000 1.137 298 R CA 1.856 57.998 56.100 0.070 0.000 0.943 298 R CB -0.187 30.129 30.300 0.027 0.000 0.846 298 R HN 0.550 nan 8.270 nan 0.000 0.431 299 Q N -1.155 118.709 119.800 0.106 0.000 2.436 299 Q HA -0.048 4.291 4.340 -0.001 0.000 0.209 299 Q C 0.610 176.694 176.000 0.141 0.000 0.965 299 Q CA 0.581 56.459 55.803 0.125 0.000 0.910 299 Q CB 0.481 29.335 28.738 0.192 0.000 0.980 299 Q HN 0.423 nan 8.270 nan 0.000 0.491 300 C N -0.030 119.337 119.300 0.112 0.000 2.624 300 C HA 0.560 5.019 4.460 -0.001 0.000 0.263 300 C C 0.339 175.346 174.990 0.029 0.000 1.587 300 C CA -0.728 58.323 59.018 0.054 0.000 1.718 300 C CB -0.630 27.121 27.740 0.019 0.000 3.050 300 C HN 0.178 nan 8.230 nan 0.000 0.517 301 S N 0.000 115.720 115.700 0.033 0.000 2.498 301 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 301 S CA 0.000 58.215 58.200 0.025 0.000 1.107 301 S CB 0.000 63.217 63.200 0.027 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517