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 1n26_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAPRRcPAQE VARGVLTSLP GDSVTLTcPG VEPEDNATVH WVLRKPAAGS DATA SEQUENCE HPSRWAGMGR RLLLRSVQLH DSGNYScYRA GRPAGTVHLL VDVPPEEPQL DATA SEQUENCE ScFRKSPLSN VVcEWGPRST PSLTTKAVLL VRKFQNSPAE DFQEPcQYSQ DATA SEQUENCE ESQKFScQLA VPEGDSSFYI VSMcVASSVG SKFSKTQTFQ GCGILQPDPP DATA SEQUENCE ANITVTAVAR NPRWLSVTWQ DPHSWNSSFY RLRFELRYRA ERSKTFTTWM DATA SEQUENCE VKDLQHHCVI HDAWSGLRHV VQLRAQEEFG QGEWSEWSPE AMGTPWTES 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.731 176.870 -0.232 0.000 1.165 1 L CA 0.000 54.587 54.840 -0.423 0.000 0.813 1 L CB 0.000 41.464 42.059 -0.992 0.000 0.961 2 A N 3.935 126.640 122.820 -0.193 0.000 3.596 2 A HA 0.939 5.259 4.320 -0.000 0.000 0.189 2 A C -2.394 175.110 177.584 -0.134 0.000 1.478 2 A CA -0.766 51.203 52.037 -0.113 0.000 1.680 2 A CB -0.791 18.164 19.000 -0.076 0.000 1.562 2 A HN 0.601 nan 8.150 nan 0.000 0.575 3 P HA -0.081 nan 4.420 nan 0.000 0.275 3 P C 0.648 177.877 177.300 -0.118 0.000 1.239 3 P CA 0.088 63.124 63.100 -0.106 0.000 0.820 3 P CB 0.204 31.848 31.700 -0.093 0.000 0.909 4 R N 0.580 121.028 120.500 -0.088 0.000 2.614 4 R HA -0.191 4.149 4.340 -0.000 0.000 0.156 4 R C 1.027 177.272 176.300 -0.091 0.000 0.617 4 R CA 1.791 57.844 56.100 -0.078 0.000 1.079 4 R CB -1.243 29.029 30.300 -0.047 0.000 0.521 4 R HN 0.665 nan 8.270 nan 0.000 0.549 5 R N -0.871 119.596 120.500 -0.056 0.000 2.828 5 R HA 0.518 4.858 4.340 -0.000 0.000 0.264 5 R C -0.504 175.788 176.300 -0.014 0.000 1.022 5 R CA -0.651 55.426 56.100 -0.038 0.000 1.021 5 R CB 1.195 31.488 30.300 -0.012 0.000 1.163 5 R HN 0.460 nan 8.270 nan 0.000 0.494 6 c N 2.910 121.528 118.600 0.029 0.000 3.169 6 c HA 0.465 5.035 4.570 -0.000 0.000 0.232 6 c C -2.210 171.917 174.090 0.061 0.000 1.316 6 c CA -1.987 54.380 56.329 0.064 0.000 1.545 6 c CB -0.353 42.258 42.510 0.168 0.000 1.785 6 c HN 0.708 nan 8.230 nan 0.000 0.454 7 P HA 0.386 nan 4.420 nan 0.000 0.277 7 P C -0.071 177.243 177.300 0.023 0.000 1.271 7 P CA 0.113 63.230 63.100 0.028 0.000 0.795 7 P CB 0.956 32.668 31.700 0.019 0.000 1.101 8 A N 0.653 123.484 122.820 0.018 0.000 2.267 8 A HA 0.224 4.544 4.320 -0.000 0.000 0.271 8 A C 0.409 178.002 177.584 0.016 0.000 1.131 8 A CA -0.126 51.920 52.037 0.015 0.000 0.818 8 A CB -0.527 18.481 19.000 0.013 0.000 1.118 8 A HN 0.536 nan 8.150 nan 0.000 0.501 9 Q N -0.302 119.509 119.800 0.018 0.000 2.352 9 Q HA 0.160 4.500 4.340 -0.000 0.000 0.260 9 Q C 0.878 176.889 176.000 0.018 0.000 0.976 9 Q CA 0.121 55.936 55.803 0.020 0.000 0.881 9 Q CB 0.625 29.378 28.738 0.025 0.000 1.235 9 Q HN 0.656 nan 8.270 nan 0.000 0.419 10 E N 1.315 121.525 120.200 0.017 0.000 2.153 10 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 10 E C 0.010 176.617 176.600 0.011 0.000 0.988 10 E CA 0.671 57.078 56.400 0.013 0.000 0.811 10 E CB -0.245 29.462 29.700 0.012 0.000 0.746 10 E HN 0.472 nan 8.360 nan 0.000 0.466 11 V N 0.261 120.184 119.914 0.014 0.000 3.584 11 V HA -0.221 3.899 4.120 -0.000 0.000 0.512 11 V C 0.493 176.588 176.094 0.002 0.000 0.682 11 V CA 0.033 62.340 62.300 0.013 0.000 2.064 11 V CB -1.397 30.434 31.823 0.014 0.000 2.486 11 V HN 0.458 nan 8.190 nan 0.000 0.511 12 A N 6.131 128.949 122.820 -0.004 0.000 2.409 12 A HA 0.460 4.780 4.320 -0.000 0.000 0.246 12 A C 0.744 178.302 177.584 -0.045 0.000 1.099 12 A CA 0.107 52.130 52.037 -0.025 0.000 0.789 12 A CB 0.134 19.114 19.000 -0.034 0.000 1.053 12 A HN 0.935 nan 8.150 nan 0.000 0.503 13 R N 0.023 120.487 120.500 -0.060 0.000 2.494 13 R HA 0.216 4.556 4.340 -0.000 0.000 0.291 13 R C 1.286 177.528 176.300 -0.097 0.000 0.953 13 R CA 1.079 57.140 56.100 -0.066 0.000 1.098 13 R CB -0.354 29.907 30.300 -0.065 0.000 0.911 13 R HN 1.505 nan 8.270 nan 0.000 0.407 14 G N 1.928 110.696 108.800 -0.054 0.000 2.296 14 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.282 14 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.282 14 G C 0.229 175.114 174.900 -0.025 0.000 1.014 14 G CA 0.290 45.368 45.100 -0.036 0.000 0.812 14 G HN 0.420 nan 8.290 nan 0.000 0.508 15 V N 0.177 120.077 119.914 -0.024 0.000 2.607 15 V HA 0.600 4.720 4.120 -0.000 0.000 0.289 15 V C 0.597 176.718 176.094 0.046 0.000 1.053 15 V CA -0.620 61.698 62.300 0.030 0.000 0.996 15 V CB 1.681 33.519 31.823 0.025 0.000 0.995 15 V HN 0.380 nan 8.190 nan 0.000 0.476 16 L N 5.329 126.594 121.223 0.071 0.000 2.317 16 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 16 L C 0.334 177.228 176.870 0.041 0.000 1.024 16 L CA 0.462 55.329 54.840 0.046 0.000 0.810 16 L CB 2.024 44.108 42.059 0.041 0.000 1.240 16 L HN 0.916 nan 8.230 nan 0.000 0.427 17 T N 0.400 114.969 114.554 0.024 0.000 2.926 17 T HA 0.969 5.319 4.350 -0.000 0.000 0.289 17 T C -0.590 174.114 174.700 0.007 0.000 1.054 17 T CA -0.327 61.786 62.100 0.021 0.000 1.015 17 T CB 1.698 70.578 68.868 0.020 0.000 1.167 17 T HN 0.793 nan 8.240 nan 0.000 0.526 18 S N -0.136 115.566 115.700 0.004 0.000 2.597 18 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 18 S C -1.202 173.393 174.600 -0.007 0.000 1.132 18 S CA -1.258 56.939 58.200 -0.006 0.000 0.835 18 S CB 0.311 63.501 63.200 -0.017 0.000 1.092 18 S HN 0.843 nan 8.310 nan 0.000 0.457 19 L N 0.603 121.819 121.223 -0.011 0.000 2.421 19 L HA 0.581 4.921 4.340 -0.000 0.000 0.263 19 L C -2.503 174.354 176.870 -0.021 0.000 1.122 19 L CA -2.464 52.368 54.840 -0.013 0.000 0.804 19 L CB 0.335 42.388 42.059 -0.011 0.000 1.150 19 L HN 0.386 nan 8.230 nan 0.000 0.457 20 P HA 0.167 nan 4.420 nan 0.000 0.271 20 P C 0.608 177.892 177.300 -0.028 0.000 1.216 20 P CA 0.412 63.489 63.100 -0.039 0.000 0.776 20 P CB 1.047 32.721 31.700 -0.045 0.000 0.881 21 G N 1.376 110.159 108.800 -0.028 0.000 2.213 21 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.236 21 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.236 21 G C 0.034 174.921 174.900 -0.021 0.000 0.991 21 G CA -0.283 44.805 45.100 -0.020 0.000 0.629 21 G HN 0.496 nan 8.290 nan 0.000 0.517 22 D N 0.798 121.184 120.400 -0.024 0.000 2.329 22 D HA 0.623 5.263 4.640 -0.000 0.000 0.246 22 D C 0.403 176.683 176.300 -0.033 0.000 1.111 22 D CA 0.186 54.170 54.000 -0.026 0.000 0.941 22 D CB 1.346 42.131 40.800 -0.025 0.000 1.169 22 D HN 0.108 nan 8.370 nan 0.000 0.441 23 S N -0.143 115.535 115.700 -0.036 0.000 2.585 23 S HA 0.570 5.040 4.470 -0.000 0.000 0.277 23 S C -0.374 174.192 174.600 -0.057 0.000 1.241 23 S CA -0.696 57.475 58.200 -0.048 0.000 1.041 23 S CB 1.202 64.375 63.200 -0.045 0.000 0.987 23 S HN 0.149 nan 8.310 nan 0.000 0.512 24 V N 2.224 122.089 119.914 -0.082 0.000 2.709 24 V HA 0.427 4.546 4.120 -0.000 0.000 0.308 24 V C -0.288 175.731 176.094 -0.125 0.000 1.062 24 V CA -0.759 61.482 62.300 -0.098 0.000 0.901 24 V CB 2.294 34.044 31.823 -0.122 0.000 1.003 24 V HN 0.864 nan 8.190 nan 0.000 0.425 25 T N 5.906 120.399 114.554 -0.101 0.000 2.832 25 T HA 0.488 4.838 4.350 -0.000 0.000 0.313 25 T C -0.050 174.581 174.700 -0.114 0.000 1.035 25 T CA -0.207 61.832 62.100 -0.102 0.000 0.950 25 T CB 0.021 68.858 68.868 -0.052 0.000 0.984 25 T HN 0.360 nan 8.240 nan 0.000 0.486 26 L N 3.652 124.746 121.223 -0.216 0.000 2.462 26 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 26 L C 0.585 177.440 176.870 -0.025 0.000 1.166 26 L CA 0.117 54.815 54.840 -0.238 0.000 0.880 26 L CB 0.108 41.772 42.059 -0.659 0.000 1.142 26 L HN 0.522 nan 8.230 nan 0.000 0.473 27 T N 2.381 117.009 114.554 0.123 0.000 2.892 27 T HA 0.104 4.454 4.350 -0.000 0.000 0.311 27 T C -0.308 174.557 174.700 0.275 0.000 1.033 27 T CA -0.426 61.789 62.100 0.191 0.000 0.991 27 T CB 0.922 69.849 68.868 0.098 0.000 0.981 27 T HN 0.643 nan 8.240 nan 0.000 0.457 28 c N 6.239 125.063 118.600 0.372 0.000 2.592 28 c HA 0.149 4.719 4.570 -0.000 0.000 0.408 28 c C -0.708 173.429 174.090 0.080 0.000 1.436 28 c CA -1.204 55.228 56.329 0.172 0.000 1.595 28 c CB -0.091 42.406 42.510 -0.021 0.000 2.487 28 c HN 0.683 nan 8.230 nan 0.000 0.610 29 P HA 0.035 nan 4.420 nan 0.000 0.215 29 P C 1.363 178.667 177.300 0.006 0.000 1.157 29 P CA 1.627 64.747 63.100 0.033 0.000 0.859 29 P CB -0.009 31.710 31.700 0.033 0.000 0.786 30 G N -1.056 107.729 108.800 -0.024 0.000 3.026 30 G HA2 0.107 4.067 3.960 -0.000 0.000 0.208 30 G HA3 0.107 4.067 3.960 -0.000 0.000 0.208 30 G C 0.006 174.889 174.900 -0.028 0.000 1.169 30 G CA 0.122 45.203 45.100 -0.031 0.000 0.788 30 G HN 0.168 nan 8.290 nan 0.000 0.533 31 V N 0.961 120.864 119.914 -0.019 0.000 2.409 31 V HA 0.229 4.348 4.120 -0.000 0.000 0.291 31 V C 0.008 176.109 176.094 0.012 0.000 1.020 31 V CA -1.258 61.037 62.300 -0.009 0.000 0.848 31 V CB 1.706 33.518 31.823 -0.018 0.000 0.990 31 V HN 0.327 nan 8.190 nan 0.000 0.430 32 E N 6.692 126.899 120.200 0.011 0.000 2.492 32 E HA -0.033 4.317 4.350 -0.000 0.000 0.266 32 E C -1.366 175.248 176.600 0.023 0.000 1.047 32 E CA -0.802 55.608 56.400 0.016 0.000 0.968 32 E CB 0.531 30.239 29.700 0.013 0.000 0.960 32 E HN 0.482 nan 8.360 nan 0.000 0.452 33 P HA -0.191 nan 4.420 nan 0.000 0.226 33 P C 0.436 177.752 177.300 0.026 0.000 1.146 33 P CA 1.460 64.577 63.100 0.027 0.000 0.773 33 P CB 0.275 31.988 31.700 0.023 0.000 0.772 34 E N -1.376 118.837 120.200 0.022 0.000 2.714 34 E HA 0.073 4.423 4.350 -0.000 0.000 0.219 34 E C -0.280 176.333 176.600 0.021 0.000 0.979 34 E CA -0.217 56.195 56.400 0.021 0.000 1.092 34 E CB -0.582 29.128 29.700 0.017 0.000 1.049 34 E HN -0.035 nan 8.360 nan 0.000 0.487 35 D N 2.162 122.575 120.400 0.022 0.000 2.359 35 D HA 0.090 4.730 4.640 -0.000 0.000 0.250 35 D C 0.471 176.786 176.300 0.024 0.000 1.264 35 D CA -0.090 53.922 54.000 0.020 0.000 0.911 35 D CB 0.255 41.065 40.800 0.016 0.000 1.056 35 D HN -0.013 nan 8.370 nan 0.000 0.499 36 N N 2.054 120.767 118.700 0.023 0.000 2.635 36 N HA -0.081 4.659 4.740 -0.000 0.000 0.191 36 N C 0.489 176.014 175.510 0.025 0.000 1.155 36 N CA 0.092 53.157 53.050 0.024 0.000 0.927 36 N CB 0.112 38.611 38.487 0.021 0.000 0.976 36 N HN 0.406 nan 8.380 nan 0.000 0.448 37 A N 0.789 123.623 122.820 0.023 0.000 2.520 37 A HA 0.131 4.451 4.320 -0.000 0.000 0.235 37 A C 0.601 178.197 177.584 0.019 0.000 1.065 37 A CA 0.130 52.181 52.037 0.023 0.000 0.764 37 A CB 0.154 19.167 19.000 0.022 0.000 1.002 37 A HN 0.129 nan 8.150 nan 0.000 0.502 38 T N 1.489 116.053 114.554 0.017 0.000 2.901 38 T HA 0.399 4.749 4.350 -0.000 0.000 0.301 38 T C 0.070 174.742 174.700 -0.048 0.000 1.012 38 T CA -0.002 62.085 62.100 -0.022 0.000 1.135 38 T CB 0.458 69.309 68.868 -0.027 0.000 0.936 38 T HN 0.440 nan 8.240 nan 0.000 0.539 39 V N 4.125 123.982 119.914 -0.095 0.000 2.628 39 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 39 V C -0.238 175.698 176.094 -0.263 0.000 1.045 39 V CA -0.905 61.315 62.300 -0.133 0.000 0.905 39 V CB 1.740 33.485 31.823 -0.131 0.000 0.997 39 V HN 0.834 nan 8.190 nan 0.000 0.436 40 H N 1.870 120.895 119.070 -0.076 0.000 2.492 40 H HA 0.395 4.951 4.556 -0.000 0.000 0.345 40 H C -1.469 173.824 175.328 -0.058 0.000 1.136 40 H CA -0.407 55.672 56.048 0.052 0.000 1.202 40 H CB 1.769 31.572 29.762 0.068 0.000 1.524 40 H HN 0.624 nan 8.280 nan 0.000 0.506 41 W N 1.641 123.124 121.300 0.305 0.000 2.666 41 W HA 0.489 5.149 4.660 -0.000 0.000 0.334 41 W C -0.725 175.849 176.519 0.092 0.000 1.051 41 W CA -0.640 56.844 57.345 0.233 0.000 1.224 41 W CB 1.555 31.160 29.460 0.241 0.000 1.405 41 W HN 0.146 nan 8.180 nan 0.000 0.513 42 V N 4.650 124.751 119.914 0.312 0.000 2.483 42 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 42 V C -0.907 175.124 176.094 -0.104 0.000 1.027 42 V CA -1.006 61.329 62.300 0.059 0.000 0.855 42 V CB 1.330 33.253 31.823 0.167 0.000 0.995 42 V HN 0.382 nan 8.190 nan 0.000 0.424 43 L N 6.191 127.178 121.223 -0.393 0.000 2.295 43 L HA 0.658 4.998 4.340 -0.000 0.000 0.285 43 L C -0.029 176.605 176.870 -0.394 0.000 1.035 43 L CA 0.053 54.524 54.840 -0.615 0.000 0.806 43 L CB 1.173 42.662 42.059 -0.949 0.000 1.214 43 L HN 0.592 nan 8.230 nan 0.000 0.426 44 R N 5.079 125.369 120.500 -0.350 0.000 2.363 44 R HA 0.348 4.688 4.340 -0.000 0.000 0.297 44 R C -0.532 175.645 176.300 -0.205 0.000 1.208 44 R CA -0.682 55.284 56.100 -0.223 0.000 1.121 44 R CB 0.919 31.130 30.300 -0.148 0.000 1.124 44 R HN 0.640 nan 8.270 nan 0.000 0.561 45 K N 1.827 122.106 120.400 -0.202 0.000 2.336 45 K HA 0.029 4.349 4.320 -0.000 0.000 0.262 45 K C -1.557 174.977 176.600 -0.111 0.000 0.992 45 K CA -1.099 55.106 56.287 -0.136 0.000 0.927 45 K CB 0.532 32.955 32.500 -0.128 0.000 0.956 45 K HN 0.137 nan 8.250 nan 0.000 0.495 46 P HA 0.024 nan 4.420 nan 0.000 0.249 46 P C -0.745 176.531 177.300 -0.040 0.000 1.229 46 P CA 0.252 63.331 63.100 -0.034 0.000 0.788 46 P CB 0.466 32.168 31.700 0.003 0.000 1.072 47 A N 0.635 123.417 122.820 -0.063 0.000 2.440 47 A HA 0.526 4.846 4.320 -0.000 0.000 0.251 47 A C 0.671 178.211 177.584 -0.073 0.000 1.089 47 A CA -0.301 51.703 52.037 -0.055 0.000 0.779 47 A CB -0.179 18.788 19.000 -0.054 0.000 1.022 47 A HN 0.238 nan 8.150 nan 0.000 0.492 48 A N 1.845 124.641 122.820 -0.041 0.000 2.531 48 A HA 0.480 4.800 4.320 -0.000 0.000 0.236 48 A C 1.425 178.982 177.584 -0.045 0.000 1.062 48 A CA 0.557 52.573 52.037 -0.036 0.000 0.760 48 A CB -0.645 18.345 19.000 -0.017 0.000 0.995 48 A HN 2.767 nan 8.150 nan 0.000 0.501 49 G N 1.786 110.559 108.800 -0.044 0.000 2.370 49 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.293 49 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.293 49 G C 0.543 175.401 174.900 -0.070 0.000 0.992 49 G CA 0.760 45.836 45.100 -0.039 0.000 1.247 49 G HN 1.361 nan 8.290 nan 0.000 0.505 50 S N 0.105 115.723 115.700 -0.136 0.000 2.229 50 S HA 0.563 5.033 4.470 -0.000 0.000 0.221 50 S C 1.003 175.454 174.600 -0.248 0.000 1.316 50 S CA 0.699 58.706 58.200 -0.321 0.000 1.002 50 S CB 0.166 63.155 63.200 -0.351 0.000 0.854 50 S HN 1.324 nan 8.310 nan 0.000 0.451 51 H N -0.887 118.159 119.070 -0.040 0.000 3.212 51 H HA 0.286 4.842 4.556 -0.000 0.000 0.214 51 H C -3.054 172.235 175.328 -0.066 0.000 1.287 51 H CA -1.363 54.660 56.048 -0.041 0.000 1.391 51 H CB -1.836 27.911 29.762 -0.025 0.000 2.270 51 H HN 0.288 nan 8.280 nan 0.000 0.582 52 P HA -0.109 nan 4.420 nan 0.000 0.258 52 P C 0.050 177.317 177.300 -0.055 0.000 1.136 52 P CA 0.938 64.009 63.100 -0.049 0.000 0.761 52 P CB 0.597 32.262 31.700 -0.058 0.000 0.724 53 S N 3.380 118.978 115.700 -0.171 0.000 2.554 53 S HA 0.456 4.926 4.470 -0.000 0.000 0.278 53 S C 0.175 174.539 174.600 -0.395 0.000 1.242 53 S CA -0.674 57.343 58.200 -0.306 0.000 1.051 53 S CB 0.796 63.636 63.200 -0.600 0.000 0.986 53 S HN 0.281 nan 8.310 nan 0.000 0.502 54 R N 2.011 122.361 120.500 -0.251 0.000 2.422 54 R HA 0.371 4.711 4.340 -0.000 0.000 0.307 54 R C -1.433 175.011 176.300 0.241 0.000 1.004 54 R CA -0.472 55.596 56.100 -0.053 0.000 0.882 54 R CB 1.104 31.420 30.300 0.026 0.000 1.164 54 R HN 0.509 nan 8.270 nan 0.000 0.489 55 W N 1.010 122.457 121.300 0.245 0.000 2.882 55 W HA 0.700 5.360 4.660 -0.000 0.000 0.345 55 W C -0.470 176.213 176.519 0.273 0.000 1.125 55 W CA -1.490 55.994 57.345 0.231 0.000 1.167 55 W CB 1.663 31.243 29.460 0.199 0.000 1.431 55 W HN 0.478 nan 8.180 nan 0.000 0.543 56 A N 1.075 124.123 122.820 0.379 0.000 2.330 56 A HA 0.887 5.207 4.320 -0.000 0.000 0.313 56 A C -0.262 177.394 177.584 0.120 0.000 1.124 56 A CA -0.446 51.641 52.037 0.084 0.000 0.774 56 A CB 1.117 20.103 19.000 -0.024 0.000 1.198 56 A HN 0.712 nan 8.150 nan 0.000 0.465 57 G N 0.784 109.661 108.800 0.130 0.000 2.574 57 G HA2 0.558 4.517 3.960 -0.000 0.000 0.299 57 G HA3 0.558 4.517 3.960 -0.000 0.000 0.299 57 G C -0.696 174.257 174.900 0.089 0.000 1.298 57 G CA -0.674 44.516 45.100 0.150 0.000 0.952 57 G HN 0.804 nan 8.290 nan 0.000 0.477 58 M N 2.160 121.803 119.600 0.072 0.000 2.120 58 M HA 0.512 4.992 4.480 -0.000 0.000 0.354 58 M C 0.763 177.109 176.300 0.075 0.000 1.287 58 M CA 1.104 56.435 55.300 0.052 0.000 1.103 58 M CB 0.270 32.891 32.600 0.035 0.000 1.623 58 M HN 1.512 nan 8.290 nan 0.000 0.471 59 G N 4.751 113.591 108.800 0.067 0.000 2.725 59 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 59 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 59 G C 0.032 175.006 174.900 0.124 0.000 1.357 59 G CA 0.064 45.209 45.100 0.076 0.000 0.866 59 G HN 0.991 nan 8.290 nan 0.000 0.548 60 R N 0.008 120.583 120.500 0.125 0.000 2.297 60 R HA 0.181 4.521 4.340 -0.000 0.000 0.197 60 R C 0.973 177.459 176.300 0.311 0.000 0.943 60 R CA 0.478 56.688 56.100 0.183 0.000 1.038 60 R CB 0.235 30.602 30.300 0.112 0.000 0.957 60 R HN 0.504 nan 8.270 nan 0.000 0.484 61 R N 0.814 121.448 120.500 0.224 0.000 2.598 61 R HA 0.481 4.821 4.340 -0.000 0.000 0.279 61 R C -1.249 175.121 176.300 0.116 0.000 0.984 61 R CA -0.896 55.299 56.100 0.159 0.000 0.999 61 R CB 1.607 31.949 30.300 0.070 0.000 1.114 61 R HN 0.047 nan 8.270 nan 0.000 0.493 62 L N 2.735 123.926 121.223 -0.053 0.000 2.639 62 L HA 0.282 4.622 4.340 -0.000 0.000 0.264 62 L C -1.756 174.977 176.870 -0.229 0.000 0.948 62 L CA -0.485 54.242 54.840 -0.188 0.000 0.912 62 L CB 1.779 43.526 42.059 -0.519 0.000 1.294 62 L HN 0.426 nan 8.230 nan 0.000 0.412 63 L N 5.449 126.577 121.223 -0.159 0.000 2.334 63 L HA 0.534 4.874 4.340 -0.000 0.000 0.277 63 L C -1.062 175.712 176.870 -0.160 0.000 1.075 63 L CA -0.388 54.364 54.840 -0.145 0.000 0.804 63 L CB 1.436 43.437 42.059 -0.097 0.000 1.174 63 L HN 0.690 nan 8.230 nan 0.000 0.438 64 L N 5.575 126.708 121.223 -0.149 0.000 2.298 64 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 64 L C 0.329 177.151 176.870 -0.080 0.000 1.013 64 L CA -0.501 54.270 54.840 -0.116 0.000 0.824 64 L CB 1.542 43.525 42.059 -0.128 0.000 1.221 64 L HN 0.625 nan 8.230 nan 0.000 0.418 65 R N 1.940 122.399 120.500 -0.068 0.000 2.539 65 R HA 0.081 4.421 4.340 -0.000 0.000 0.275 65 R C 0.805 177.090 176.300 -0.024 0.000 1.077 65 R CA 0.030 56.100 56.100 -0.049 0.000 1.097 65 R CB 1.013 31.281 30.300 -0.052 0.000 1.018 65 R HN 0.711 nan 8.270 nan 0.000 0.483 66 S N 2.471 118.158 115.700 -0.022 0.000 3.229 66 S HA -0.128 4.342 4.470 -0.000 0.000 0.327 66 S C 0.171 174.768 174.600 -0.004 0.000 0.828 66 S CA 0.268 58.461 58.200 -0.012 0.000 1.288 66 S CB -1.206 61.991 63.200 -0.006 0.000 0.835 66 S HN 0.421 nan 8.310 nan 0.000 0.443 67 V N 2.841 122.748 119.914 -0.011 0.000 3.098 67 V HA 0.022 4.142 4.120 -0.000 0.000 0.298 67 V C 0.827 176.887 176.094 -0.056 0.000 1.200 67 V CA 0.611 62.906 62.300 -0.007 0.000 1.321 67 V CB 0.450 32.262 31.823 -0.017 0.000 0.947 67 V HN 0.704 nan 8.190 nan 0.000 0.513 68 Q N 1.460 121.179 119.800 -0.136 0.000 2.528 68 Q HA 0.500 4.840 4.340 -0.000 0.000 0.289 68 Q C 0.902 176.700 176.000 -0.337 0.000 1.091 68 Q CA -0.885 54.717 55.803 -0.335 0.000 0.797 68 Q CB 1.744 30.039 28.738 -0.739 0.000 1.466 68 Q HN 0.507 nan 8.270 nan 0.000 0.436 69 L N 0.753 121.797 121.223 -0.299 0.000 2.043 69 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 69 L C 2.110 178.929 176.870 -0.085 0.000 1.075 69 L CA 1.745 56.501 54.840 -0.139 0.000 0.752 69 L CB -0.631 41.381 42.059 -0.078 0.000 0.891 69 L HN 0.717 nan 8.230 nan 0.000 0.432 70 H N -1.886 117.224 119.070 0.066 0.000 2.567 70 H HA -0.071 4.485 4.556 -0.000 0.000 0.276 70 H C 0.503 175.897 175.328 0.111 0.000 1.016 70 H CA 0.569 56.665 56.048 0.081 0.000 1.186 70 H CB -0.290 29.522 29.762 0.083 0.000 1.351 70 H HN 0.438 nan 8.280 nan 0.000 0.605 71 D N 1.166 121.689 120.400 0.205 0.000 2.339 71 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 71 D C 0.226 176.683 176.300 0.262 0.000 1.050 71 D CA 0.098 54.280 54.000 0.304 0.000 0.856 71 D CB 0.440 41.392 40.800 0.252 0.000 0.922 71 D HN 0.194 nan 8.370 nan 0.000 0.518 72 S N 0.104 115.902 115.700 0.164 0.000 2.560 72 S HA 0.468 4.938 4.470 -0.000 0.000 0.284 72 S C 0.725 175.411 174.600 0.145 0.000 1.327 72 S CA 0.137 58.427 58.200 0.150 0.000 1.055 72 S CB 1.382 64.636 63.200 0.091 0.000 0.868 72 S HN 0.430 nan 8.310 nan 0.000 0.506 73 G N 2.639 111.530 108.800 0.151 0.000 2.333 73 G HA2 0.164 4.124 3.960 -0.000 0.000 0.288 73 G HA3 0.164 4.124 3.960 -0.000 0.000 0.288 73 G C -1.948 172.960 174.900 0.015 0.000 1.286 73 G CA -0.898 44.214 45.100 0.020 0.000 0.865 73 G HN 0.540 nan 8.290 nan 0.000 0.506 74 N N 0.281 118.885 118.700 -0.159 0.000 2.476 74 N HA 0.425 5.165 4.740 -0.000 0.000 0.257 74 N C -1.503 173.864 175.510 -0.238 0.000 0.970 74 N CA -0.173 52.774 53.050 -0.171 0.000 0.938 74 N CB 1.439 39.798 38.487 -0.214 0.000 1.144 74 N HN 0.343 nan 8.380 nan 0.000 0.500 75 Y N 0.817 121.092 120.300 -0.042 0.000 2.518 75 Y HA 0.185 4.735 4.550 -0.000 0.000 0.344 75 Y C 0.765 176.763 175.900 0.163 0.000 0.982 75 Y CA -0.361 57.800 58.100 0.103 0.000 1.234 75 Y CB 0.787 39.329 38.460 0.137 0.000 1.114 75 Y HN 0.229 nan 8.280 nan 0.000 0.515 76 S N 2.843 118.633 115.700 0.151 0.000 2.465 76 S HA 0.217 4.686 4.470 -0.000 0.000 0.279 76 S C -0.372 174.099 174.600 -0.216 0.000 1.201 76 S CA -0.670 57.479 58.200 -0.085 0.000 1.053 76 S CB 0.333 63.449 63.200 -0.141 0.000 0.953 76 S HN 0.790 nan 8.310 nan 0.000 0.488 77 c N 6.661 124.938 118.600 -0.538 0.000 2.285 77 c HA 0.659 5.229 4.570 -0.000 0.000 0.335 77 c C -1.213 172.407 174.090 -0.782 0.000 1.267 77 c CA -0.668 55.118 56.329 -0.906 0.000 1.762 77 c CB -1.535 40.353 42.510 -1.036 0.000 2.365 77 c HN 0.796 nan 8.230 nan 0.000 0.527 78 Y N 4.228 124.312 120.300 -0.360 0.000 2.350 78 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 78 Y C 0.333 176.152 175.900 -0.135 0.000 0.961 78 Y CA -0.679 57.316 58.100 -0.176 0.000 1.100 78 Y CB 0.990 39.396 38.460 -0.090 0.000 1.179 78 Y HN 0.597 nan 8.280 nan 0.000 0.454 79 R N 2.602 123.122 120.500 0.033 0.000 2.575 79 R HA 0.675 5.015 4.340 -0.000 0.000 0.281 79 R C 0.532 176.865 176.300 0.055 0.000 1.272 79 R CA 0.345 56.459 56.100 0.023 0.000 1.417 79 R CB -0.403 29.883 30.300 -0.023 0.000 1.121 79 R HN 0.881 nan 8.270 nan 0.000 0.583 80 A N 2.050 124.921 122.820 0.085 0.000 1.344 80 A HA -0.329 3.990 4.320 -0.000 0.000 0.222 80 A C 1.530 179.137 177.584 0.037 0.000 0.364 80 A CA 1.754 53.823 52.037 0.053 0.000 1.096 80 A CB -2.198 16.825 19.000 0.038 0.000 1.468 80 A HN 0.739 nan 8.150 nan 0.000 0.722 81 G N -2.483 106.346 108.800 0.047 0.000 2.587 81 G HA2 0.319 4.279 3.960 -0.000 0.000 0.197 81 G HA3 0.319 4.279 3.960 -0.000 0.000 0.197 81 G C 1.131 176.090 174.900 0.098 0.000 1.540 81 G CA 1.452 46.581 45.100 0.048 0.000 0.910 81 G HN 0.867 nan 8.290 nan 0.000 0.437 82 R N -1.400 119.185 120.500 0.143 0.000 3.730 82 R HA 0.100 4.439 4.340 -0.000 0.000 0.089 82 R C -2.206 174.170 176.300 0.126 0.000 0.744 82 R CA -0.140 56.138 56.100 0.296 0.000 1.870 82 R CB 0.329 30.741 30.300 0.187 0.000 1.596 82 R HN 0.319 nan 8.270 nan 0.000 0.447 83 P HA 0.240 nan 4.420 nan 0.000 0.280 83 P C -0.695 176.556 177.300 -0.082 0.000 1.386 83 P CA 0.485 63.557 63.100 -0.047 0.000 0.899 83 P CB 1.637 33.328 31.700 -0.015 0.000 1.098 84 A N 2.691 125.411 122.820 -0.167 0.000 2.530 84 A HA 0.633 4.953 4.320 -0.000 0.000 0.214 84 A C 0.771 178.253 177.584 -0.169 0.000 1.352 84 A CA 0.428 52.368 52.037 -0.161 0.000 1.035 84 A CB 0.060 18.937 19.000 -0.205 0.000 1.296 84 A HN 0.707 nan 8.150 nan 0.000 0.563 85 G N -1.669 107.013 108.800 -0.195 0.000 2.423 85 G HA2 0.370 4.330 3.960 -0.000 0.000 0.684 85 G HA3 0.370 4.330 3.960 -0.000 0.000 0.684 85 G C -0.703 174.112 174.900 -0.143 0.000 1.309 85 G CA -0.213 44.814 45.100 -0.121 0.000 0.950 85 G HN 0.718 nan 8.290 nan 0.000 0.587 86 T N -0.642 113.900 114.554 -0.020 0.000 2.909 86 T HA 0.628 4.977 4.350 -0.000 0.000 0.299 86 T C -0.537 174.236 174.700 0.123 0.000 1.073 86 T CA -0.437 61.663 62.100 -0.001 0.000 0.999 86 T CB 2.144 70.937 68.868 -0.124 0.000 1.098 86 T HN 1.119 nan 8.240 nan 0.000 0.477 87 V N 3.516 123.533 119.914 0.172 0.000 2.334 87 V HA 0.304 4.424 4.120 -0.000 0.000 0.281 87 V C -0.749 175.451 176.094 0.177 0.000 1.016 87 V CA -0.858 61.575 62.300 0.221 0.000 0.832 87 V CB 0.530 32.476 31.823 0.206 0.000 0.999 87 V HN 0.842 nan 8.190 nan 0.000 0.439 88 H N 4.693 123.838 119.070 0.125 0.000 2.864 88 H HA 0.437 4.993 4.556 -0.000 0.000 0.281 88 H C -0.281 175.113 175.328 0.109 0.000 1.093 88 H CA -0.363 55.758 56.048 0.122 0.000 1.453 88 H CB 0.700 30.508 29.762 0.076 0.000 1.462 88 H HN 0.486 nan 8.280 nan 0.000 0.480 89 L N 4.918 126.275 121.223 0.224 0.000 2.280 89 L HA 0.322 4.661 4.340 -0.000 0.000 0.287 89 L C -1.282 175.671 176.870 0.139 0.000 1.023 89 L CA -0.892 54.039 54.840 0.151 0.000 0.819 89 L CB 0.777 42.902 42.059 0.108 0.000 1.212 89 L HN 0.527 nan 8.230 nan 0.000 0.420 90 L N 7.145 128.426 121.223 0.097 0.000 2.301 90 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 90 L C -1.032 175.867 176.870 0.048 0.000 1.022 90 L CA -0.289 54.596 54.840 0.076 0.000 0.854 90 L CB 1.288 43.389 42.059 0.070 0.000 1.226 90 L HN 0.359 nan 8.230 nan 0.000 0.429 91 V N 4.573 124.512 119.914 0.042 0.000 2.488 91 V HA 0.433 4.553 4.120 -0.000 0.000 0.277 91 V C -0.042 176.058 176.094 0.009 0.000 1.046 91 V CA -0.157 62.151 62.300 0.015 0.000 0.986 91 V CB 1.020 32.842 31.823 -0.002 0.000 0.989 91 V HN 0.750 nan 8.190 nan 0.000 0.475 92 D N 2.867 123.271 120.400 0.006 0.000 2.552 92 D HA 0.592 5.232 4.640 -0.000 0.000 0.239 92 D C -0.971 175.332 176.300 0.005 0.000 1.139 92 D CA -0.275 53.731 54.000 0.009 0.000 0.914 92 D CB 2.690 43.500 40.800 0.018 0.000 1.461 92 D HN 0.245 nan 8.370 nan 0.000 0.462 93 V N 1.893 121.813 119.914 0.010 0.000 2.713 93 V HA 0.507 4.627 4.120 -0.000 0.000 0.307 93 V C -2.137 173.970 176.094 0.021 0.000 1.052 93 V CA -1.692 60.616 62.300 0.013 0.000 0.967 93 V CB 1.586 33.419 31.823 0.017 0.000 1.019 93 V HN 0.472 nan 8.190 nan 0.000 0.459 94 P HA 0.350 nan 4.420 nan 0.000 0.286 94 P C -2.579 174.744 177.300 0.038 0.000 1.269 94 P CA -1.303 61.808 63.100 0.018 0.000 0.787 94 P CB 0.315 32.019 31.700 0.006 0.000 0.920 95 P HA 0.054 nan 4.420 nan 0.000 0.269 95 P C -0.268 177.095 177.300 0.106 0.000 1.217 95 P CA 0.083 63.242 63.100 0.100 0.000 0.783 95 P CB 0.528 32.275 31.700 0.079 0.000 0.898 96 E N 0.159 120.504 120.200 0.241 0.000 2.374 96 E HA 0.092 4.441 4.350 -0.000 0.000 0.260 96 E C -0.033 176.600 176.600 0.055 0.000 1.101 96 E CA -0.552 55.988 56.400 0.234 0.000 0.907 96 E CB 0.485 30.470 29.700 0.475 0.000 1.014 96 E HN 0.444 nan 8.360 nan 0.000 0.427 97 E N 2.315 122.468 120.200 -0.077 0.000 2.290 97 E HA 0.101 4.451 4.350 -0.000 0.000 0.277 97 E C -2.287 173.944 176.600 -0.614 0.000 1.035 97 E CA -1.974 54.249 56.400 -0.296 0.000 0.873 97 E CB 0.540 30.098 29.700 -0.237 0.000 1.029 97 E HN 0.081 nan 8.360 nan 0.000 0.419 98 P HA 0.009 nan 4.420 nan 0.000 0.269 98 P C -1.187 175.558 177.300 -0.925 0.000 1.215 98 P CA -0.086 61.933 63.100 -1.802 0.000 0.780 98 P CB 0.570 31.451 31.700 -1.365 0.000 0.898 99 Q N 1.606 120.874 119.800 -0.887 0.000 2.401 99 Q HA 0.359 4.699 4.340 -0.000 0.000 0.260 99 Q C -0.857 175.139 176.000 -0.006 0.000 1.034 99 Q CA -0.732 54.966 55.803 -0.174 0.000 0.737 99 Q CB 1.069 29.872 28.738 0.109 0.000 1.227 99 Q HN 0.340 nan 8.270 nan 0.000 0.488 100 L N 1.472 122.691 121.223 -0.006 0.000 2.349 100 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 100 L C -0.294 176.660 176.870 0.141 0.000 1.115 100 L CA 0.331 55.227 54.840 0.093 0.000 0.820 100 L CB 1.459 43.552 42.059 0.057 0.000 1.135 100 L HN 0.424 nan 8.230 nan 0.000 0.445 101 S N 4.620 120.435 115.700 0.191 0.000 2.659 101 S HA 0.583 5.053 4.470 -0.000 0.000 0.312 101 S C -0.957 173.774 174.600 0.217 0.000 1.114 101 S CA -0.590 57.734 58.200 0.205 0.000 1.063 101 S CB 0.287 63.628 63.200 0.235 0.000 0.996 101 S HN 0.764 nan 8.310 nan 0.000 0.478 102 c N 5.378 124.068 118.600 0.149 0.000 2.411 102 c HA 0.969 5.538 4.570 -0.000 0.000 0.330 102 c C -0.589 173.522 174.090 0.034 0.000 1.224 102 c CA -0.640 55.692 56.329 0.004 0.000 1.770 102 c CB -0.148 42.324 42.510 -0.064 0.000 2.297 102 c HN 0.878 nan 8.230 nan 0.000 0.507 103 F N 0.342 120.209 119.950 -0.138 0.000 2.773 103 F HA 0.794 5.321 4.527 -0.000 0.000 0.314 103 F C -0.945 174.766 175.800 -0.148 0.000 1.160 103 F CA -1.260 56.655 58.000 -0.142 0.000 0.920 103 F CB 1.312 40.273 39.000 -0.065 0.000 1.323 103 F HN 0.500 nan 8.300 nan 0.000 0.457 104 R N 1.786 122.344 120.500 0.097 0.000 2.569 104 R HA 0.417 4.757 4.340 -0.000 0.000 0.293 104 R C -0.118 176.264 176.300 0.137 0.000 1.186 104 R CA -0.621 55.490 56.100 0.019 0.000 0.956 104 R CB 1.335 31.554 30.300 -0.134 0.000 1.196 104 R HN 0.663 nan 8.270 nan 0.000 0.444 105 K N 0.960 121.484 120.400 0.208 0.000 2.026 105 K HA 0.018 4.337 4.320 -0.000 0.000 0.208 105 K C 0.391 177.125 176.600 0.223 0.000 1.048 105 K CA 1.450 57.863 56.287 0.209 0.000 0.929 105 K CB -0.084 32.544 32.500 0.213 0.000 0.713 105 K HN 0.678 nan 8.250 nan 0.000 0.439 106 S N -0.788 114.930 115.700 0.030 0.000 2.632 106 S HA 0.398 4.868 4.470 -0.000 0.000 0.289 106 S C -2.484 171.902 174.600 -0.356 0.000 1.115 106 S CA -1.524 56.525 58.200 -0.252 0.000 0.889 106 S CB 2.267 65.177 63.200 -0.483 0.000 1.116 106 S HN -0.254 nan 8.310 nan 0.000 0.486 107 P HA -0.025 nan 4.420 nan 0.000 0.218 107 P C 0.774 177.814 177.300 -0.432 0.000 1.146 107 P CA 0.720 63.438 63.100 -0.637 0.000 0.813 107 P CB 0.078 30.927 31.700 -1.419 0.000 0.778 108 L N -1.724 119.279 121.223 -0.368 0.000 2.590 108 L HA 0.171 4.511 4.340 -0.000 0.000 0.227 108 L C 1.065 177.859 176.870 -0.127 0.000 1.099 108 L CA 0.455 55.191 54.840 -0.173 0.000 0.872 108 L CB -0.949 41.062 42.059 -0.081 0.000 1.088 108 L HN -0.096 nan 8.230 nan 0.000 0.479 109 S N -0.799 114.813 115.700 -0.146 0.000 2.632 109 S HA 0.326 4.796 4.470 -0.000 0.000 0.267 109 S C 0.357 174.896 174.600 -0.102 0.000 1.276 109 S CA -0.741 57.401 58.200 -0.098 0.000 0.998 109 S CB 0.859 64.014 63.200 -0.074 0.000 0.953 109 S HN 0.161 nan 8.310 nan 0.000 0.547 110 N N 0.241 118.887 118.700 -0.090 0.000 2.467 110 N HA 0.235 4.975 4.740 -0.000 0.000 0.262 110 N C -0.529 174.877 175.510 -0.172 0.000 1.234 110 N CA -0.409 52.576 53.050 -0.109 0.000 0.952 110 N CB 0.645 39.083 38.487 -0.083 0.000 1.158 110 N HN 0.500 nan 8.380 nan 0.000 0.463 111 V N 1.746 121.540 119.914 -0.200 0.000 2.572 111 V HA 0.081 4.201 4.120 -0.000 0.000 0.291 111 V C 0.307 176.198 176.094 -0.338 0.000 1.039 111 V CA -0.210 61.908 62.300 -0.303 0.000 1.055 111 V CB 0.963 32.601 31.823 -0.308 0.000 0.969 111 V HN 0.250 nan 8.190 nan 0.000 0.482 112 V N 4.516 124.078 119.914 -0.586 0.000 2.483 112 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 112 V C -0.157 175.603 176.094 -0.556 0.000 1.035 112 V CA -0.480 61.454 62.300 -0.609 0.000 0.896 112 V CB 1.710 33.006 31.823 -0.879 0.000 0.986 112 V HN 0.967 nan 8.190 nan 0.000 0.447 113 c N 4.542 123.008 118.600 -0.224 0.000 2.364 113 c HA 0.752 5.322 4.570 -0.000 0.000 0.324 113 c C -0.041 174.095 174.090 0.077 0.000 1.234 113 c CA -0.719 55.577 56.329 -0.055 0.000 1.417 113 c CB 0.494 43.004 42.510 -0.001 0.000 2.101 113 c HN 1.077 nan 8.230 nan 0.000 0.466 114 E N 1.490 121.799 120.200 0.182 0.000 2.445 114 E HA 0.772 5.122 4.350 -0.000 0.000 0.273 114 E C -1.605 175.232 176.600 0.395 0.000 0.961 114 E CA -0.738 55.832 56.400 0.284 0.000 0.807 114 E CB 2.087 31.951 29.700 0.272 0.000 1.362 114 E HN 0.558 nan 8.360 nan 0.000 0.453 115 W N 0.522 121.945 121.300 0.205 0.000 3.800 115 W HA 0.572 5.232 4.660 -0.000 0.000 0.299 115 W C -1.832 174.833 176.519 0.242 0.000 1.231 115 W CA -0.514 56.953 57.345 0.203 0.000 1.232 115 W CB 1.741 31.325 29.460 0.206 0.000 1.291 115 W HN 0.776 nan 8.180 nan 0.000 0.514 116 G N 5.278 113.995 108.800 -0.137 0.000 2.415 116 G HA2 0.597 4.557 3.960 -0.000 0.000 0.317 116 G HA3 0.597 4.557 3.960 -0.000 0.000 0.317 116 G C -2.758 171.692 174.900 -0.750 0.000 1.152 116 G CA -1.457 43.436 45.100 -0.344 0.000 0.956 116 G HN 0.197 nan 8.290 nan 0.000 0.458 117 P HA 0.092 nan 4.420 nan 0.000 0.269 117 P C 1.032 178.166 177.300 -0.277 0.000 1.217 117 P CA -0.246 62.335 63.100 -0.865 0.000 0.783 117 P CB 0.989 32.269 31.700 -0.699 0.000 0.898 118 R N -0.185 120.271 120.500 -0.073 0.000 2.235 118 R HA 0.093 4.433 4.340 -0.000 0.000 0.213 118 R C 0.184 176.471 176.300 -0.021 0.000 1.059 118 R CA 0.884 56.980 56.100 -0.006 0.000 0.997 118 R CB 0.041 30.375 30.300 0.058 0.000 0.884 118 R HN 0.432 nan 8.270 nan 0.000 0.462 119 S N -1.064 114.611 115.700 -0.042 0.000 2.588 119 S HA 0.215 4.685 4.470 -0.000 0.000 0.275 119 S C -0.710 173.846 174.600 -0.073 0.000 1.130 119 S CA -0.753 57.426 58.200 -0.035 0.000 0.855 119 S CB 2.496 65.692 63.200 -0.007 0.000 1.116 119 S HN -0.079 nan 8.310 nan 0.000 0.472 120 T N 4.898 119.414 114.554 -0.063 0.000 2.761 120 T HA 0.224 4.574 4.350 -0.000 0.000 0.287 120 T C -1.931 172.675 174.700 -0.156 0.000 0.931 120 T CA -0.499 61.533 62.100 -0.113 0.000 1.164 120 T CB -0.312 68.522 68.868 -0.056 0.000 0.876 120 T HN 0.356 nan 8.240 nan 0.000 0.534 121 P HA 0.128 nan 4.420 nan 0.000 0.269 121 P C 0.306 177.511 177.300 -0.158 0.000 1.209 121 P CA -0.459 62.542 63.100 -0.166 0.000 0.776 121 P CB 0.625 32.249 31.700 -0.128 0.000 0.876 122 S N 2.036 117.703 115.700 -0.055 0.000 2.592 122 S HA 0.009 4.479 4.470 -0.000 0.000 0.256 122 S C 1.393 175.973 174.600 -0.033 0.000 1.369 122 S CA -0.306 57.875 58.200 -0.031 0.000 0.984 122 S CB -0.191 63.011 63.200 0.003 0.000 0.919 122 S HN 0.414 nan 8.310 nan 0.000 0.576 123 L N 0.631 121.849 121.223 -0.010 0.000 2.492 123 L HA 0.053 4.393 4.340 -0.000 0.000 0.223 123 L C 1.990 178.880 176.870 0.033 0.000 1.132 123 L CA 0.990 55.833 54.840 0.005 0.000 0.850 123 L CB -0.860 41.207 42.059 0.014 0.000 0.966 123 L HN 0.970 nan 8.230 nan 0.000 0.454 124 T N -4.991 109.585 114.554 0.036 0.000 3.186 124 T HA 0.094 4.444 4.350 -0.000 0.000 0.257 124 T C 0.607 175.343 174.700 0.060 0.000 1.029 124 T CA -0.222 61.906 62.100 0.047 0.000 0.916 124 T CB -0.196 68.696 68.868 0.039 0.000 1.041 124 T HN -0.072 nan 8.240 nan 0.000 0.562 125 T N 3.781 118.385 114.554 0.082 0.000 2.832 125 T HA 0.408 4.757 4.350 -0.000 0.000 0.313 125 T C -0.206 174.599 174.700 0.175 0.000 1.035 125 T CA -0.795 61.375 62.100 0.117 0.000 0.950 125 T CB 0.629 69.593 68.868 0.160 0.000 0.984 125 T HN 0.100 nan 8.240 nan 0.000 0.486 126 K N 1.946 122.401 120.400 0.091 0.000 2.123 126 K HA 0.877 5.197 4.320 -0.000 0.000 0.248 126 K C -0.310 176.238 176.600 -0.087 0.000 0.969 126 K CA -0.857 55.484 56.287 0.090 0.000 0.882 126 K CB 2.006 34.555 32.500 0.083 0.000 1.080 126 K HN 0.567 nan 8.250 nan 0.000 0.441 127 A N 0.615 123.367 122.820 -0.114 0.000 2.413 127 A HA 0.773 5.093 4.320 -0.000 0.000 0.307 127 A C -0.804 176.760 177.584 -0.033 0.000 1.087 127 A CA -0.696 51.206 52.037 -0.225 0.000 0.750 127 A CB 1.313 19.970 19.000 -0.571 0.000 1.296 127 A HN 0.509 nan 8.150 nan 0.000 0.423 128 V N -0.857 119.039 119.914 -0.029 0.000 3.147 128 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 128 V C -1.334 174.759 176.094 -0.001 0.000 1.209 128 V CA -0.862 61.446 62.300 0.013 0.000 1.023 128 V CB 1.531 33.363 31.823 0.015 0.000 1.059 128 V HN 1.044 nan 8.190 nan 0.000 0.435 129 L N 3.154 124.379 121.223 0.004 0.000 2.272 129 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 129 L C -0.478 176.350 176.870 -0.069 0.000 1.032 129 L CA -0.231 54.597 54.840 -0.020 0.000 0.810 129 L CB 0.951 43.005 42.059 -0.009 0.000 1.205 129 L HN 0.709 nan 8.230 nan 0.000 0.422 130 L N 6.132 127.306 121.223 -0.080 0.000 2.276 130 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 130 L C -0.670 176.099 176.870 -0.170 0.000 1.061 130 L CA -0.695 54.072 54.840 -0.120 0.000 0.807 130 L CB 1.432 43.430 42.059 -0.101 0.000 1.177 130 L HN 0.316 nan 8.230 nan 0.000 0.429 131 V N 4.465 124.194 119.914 -0.309 0.000 2.540 131 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 131 V C -0.142 175.782 176.094 -0.283 0.000 1.035 131 V CA -0.684 61.391 62.300 -0.374 0.000 0.873 131 V CB 2.239 33.563 31.823 -0.833 0.000 0.992 131 V HN 0.695 nan 8.190 nan 0.000 0.428 132 R N 3.734 124.175 120.500 -0.098 0.000 2.388 132 R HA 0.468 4.808 4.340 -0.000 0.000 0.314 132 R C -0.681 175.626 176.300 0.013 0.000 0.959 132 R CA -0.640 55.420 56.100 -0.065 0.000 0.851 132 R CB 1.203 31.510 30.300 0.010 0.000 1.168 132 R HN 0.743 nan 8.270 nan 0.000 0.472 133 K N 4.451 124.787 120.400 -0.106 0.000 2.185 133 K HA 0.283 4.603 4.320 -0.000 0.000 0.269 133 K C -1.413 175.025 176.600 -0.270 0.000 0.987 133 K CA -0.448 55.726 56.287 -0.187 0.000 0.865 133 K CB 0.719 33.168 32.500 -0.086 0.000 1.090 133 K HN 0.310 nan 8.250 nan 0.000 0.450 134 F N 3.725 123.538 119.950 -0.229 0.000 2.359 134 F HA 0.286 4.813 4.527 -0.000 0.000 0.370 134 F C 0.736 176.479 175.800 -0.095 0.000 1.077 134 F CA -0.503 57.432 58.000 -0.109 0.000 1.136 134 F CB 1.336 40.302 39.000 -0.057 0.000 1.387 134 F HN 0.623 nan 8.300 nan 0.000 0.468 135 Q N 1.192 121.003 119.800 0.017 0.000 3.071 135 Q HA 0.335 4.675 4.340 -0.000 0.000 0.204 135 Q C 0.766 176.788 176.000 0.037 0.000 1.165 135 Q CA -0.451 55.361 55.803 0.015 0.000 0.372 135 Q CB 0.674 29.399 28.738 -0.021 0.000 5.650 135 Q HN 0.381 nan 8.270 nan 0.000 0.309 136 N N -0.072 118.639 118.700 0.017 0.000 2.336 136 N HA 0.054 4.794 4.740 -0.000 0.000 0.189 136 N C -0.342 175.169 175.510 0.002 0.000 1.113 136 N CA 0.324 53.384 53.050 0.018 0.000 0.858 136 N CB 0.736 39.231 38.487 0.013 0.000 0.970 136 N HN 0.299 nan 8.380 nan 0.000 0.471 137 S N 0.520 116.213 115.700 -0.012 0.000 2.726 137 S HA 0.609 5.079 4.470 -0.000 0.000 0.308 137 S C -2.770 171.800 174.600 -0.050 0.000 1.115 137 S CA -1.263 56.920 58.200 -0.028 0.000 0.965 137 S CB 1.780 64.960 63.200 -0.033 0.000 1.145 137 S HN -0.110 nan 8.310 nan 0.000 0.532 138 P HA 0.174 nan 4.420 nan 0.000 0.266 138 P C -0.208 176.991 177.300 -0.168 0.000 1.195 138 P CA 0.016 63.057 63.100 -0.098 0.000 0.768 138 P CB -0.007 31.645 31.700 -0.079 0.000 0.838 139 A N 2.690 125.331 122.820 -0.298 0.000 2.540 139 A HA -0.102 4.218 4.320 -0.000 0.000 0.268 139 A C 0.667 178.065 177.584 -0.311 0.000 1.061 139 A CA 0.384 52.106 52.037 -0.524 0.000 0.821 139 A CB -0.918 17.543 19.000 -0.898 0.000 0.970 139 A HN 0.636 nan 8.150 nan 0.000 0.524 140 E N 2.508 122.588 120.200 -0.200 0.000 2.200 140 E HA 0.266 4.615 4.350 -0.000 0.000 0.283 140 E C -1.037 175.583 176.600 0.034 0.000 1.015 140 E CA -0.687 55.682 56.400 -0.052 0.000 0.819 140 E CB 0.613 30.320 29.700 0.012 0.000 1.081 140 E HN 0.651 nan 8.360 nan 0.000 0.397 141 D N 3.313 123.740 120.400 0.045 0.000 2.193 141 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 141 D C -0.642 175.803 176.300 0.242 0.000 1.034 141 D CA 0.092 54.124 54.000 0.053 0.000 0.902 141 D CB 0.786 41.573 40.800 -0.021 0.000 1.182 141 D HN 0.394 nan 8.370 nan 0.000 0.436 142 F N -1.597 118.346 119.950 -0.011 0.000 2.900 142 F HA 0.409 4.936 4.527 -0.000 0.000 0.321 142 F C -1.791 174.019 175.800 0.017 0.000 1.160 142 F CA -1.053 56.949 58.000 0.003 0.000 0.890 142 F CB 0.918 39.924 39.000 0.011 0.000 1.334 142 F HN 0.118 nan 8.300 nan 0.000 0.459 143 Q N 0.592 120.512 119.800 0.200 0.000 2.387 143 Q HA 0.584 4.924 4.340 -0.000 0.000 0.273 143 Q C -1.563 174.540 176.000 0.171 0.000 1.089 143 Q CA -1.253 54.591 55.803 0.067 0.000 0.824 143 Q CB 2.936 31.712 28.738 0.063 0.000 1.367 143 Q HN 0.488 nan 8.270 nan 0.000 0.443 144 E N 2.188 122.437 120.200 0.081 0.000 2.234 144 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 144 E C -2.482 174.166 176.600 0.081 0.000 0.877 144 E CA -1.876 54.592 56.400 0.113 0.000 0.758 144 E CB 2.105 31.860 29.700 0.092 0.000 1.170 144 E HN 0.370 nan 8.360 nan 0.000 0.415 145 P HA 0.243 nan 4.420 nan 0.000 0.274 145 P C -0.361 177.001 177.300 0.103 0.000 1.256 145 P CA -0.359 62.794 63.100 0.089 0.000 0.795 145 P CB 0.822 32.574 31.700 0.087 0.000 1.038 146 c N 0.148 118.831 118.600 0.139 0.000 2.609 146 c HA 0.456 5.026 4.570 -0.000 0.000 0.313 146 c C -0.429 173.819 174.090 0.263 0.000 1.175 146 c CA -0.340 56.108 56.329 0.199 0.000 1.434 146 c CB 1.336 43.992 42.510 0.242 0.000 2.005 146 c HN 0.520 nan 8.230 nan 0.000 0.471 147 Q N 0.973 120.912 119.800 0.232 0.000 2.274 147 Q HA 0.508 4.848 4.340 -0.000 0.000 0.260 147 Q C -0.926 175.186 176.000 0.187 0.000 0.974 147 Q CA -0.402 55.522 55.803 0.202 0.000 0.876 147 Q CB 1.216 30.016 28.738 0.103 0.000 1.297 147 Q HN 0.689 nan 8.270 nan 0.000 0.446 148 Y N 0.818 121.112 120.300 -0.009 0.000 2.316 148 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 148 Y C -0.263 175.536 175.900 -0.167 0.000 1.083 148 Y CA -0.479 57.449 58.100 -0.287 0.000 1.206 148 Y CB 1.193 39.382 38.460 -0.452 0.000 1.195 148 Y HN 0.591 nan 8.280 nan 0.000 0.497 149 S N 6.050 121.213 115.700 -0.895 0.000 2.448 149 S HA 0.204 4.674 4.470 -0.000 0.000 0.320 149 S C 0.556 174.717 174.600 -0.733 0.000 1.071 149 S CA -0.691 57.168 58.200 -0.567 0.000 1.113 149 S CB 0.832 63.814 63.200 -0.363 0.000 0.972 149 S HN 0.925 nan 8.310 nan 0.000 0.465 150 Q N 3.160 122.743 119.800 -0.362 0.000 2.096 150 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 150 Q C 1.519 177.411 176.000 -0.180 0.000 0.982 150 Q CA 1.668 57.358 55.803 -0.188 0.000 0.850 150 Q CB -0.062 28.651 28.738 -0.042 0.000 0.901 150 Q HN 0.809 nan 8.270 nan 0.000 0.422 151 E N 0.570 120.673 120.200 -0.162 0.000 1.997 151 E HA -0.171 4.179 4.350 -0.000 0.000 0.201 151 E C 2.045 178.559 176.600 -0.144 0.000 1.011 151 E CA 1.712 58.042 56.400 -0.118 0.000 0.847 151 E CB -0.186 29.459 29.700 -0.090 0.000 0.787 151 E HN 0.349 nan 8.360 nan 0.000 0.472 152 S N 0.179 115.773 115.700 -0.177 0.000 2.469 152 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 152 S C 0.883 175.349 174.600 -0.223 0.000 0.998 152 S CA 0.722 58.822 58.200 -0.167 0.000 0.957 152 S CB 0.050 63.164 63.200 -0.143 0.000 0.764 152 S HN 0.236 nan 8.310 nan 0.000 0.514 153 Q N -0.039 119.536 119.800 -0.376 0.000 2.487 153 Q HA -0.110 4.230 4.340 -0.000 0.000 0.279 153 Q C -0.906 174.880 176.000 -0.357 0.000 1.228 153 Q CA 1.070 56.663 55.803 -0.350 0.000 0.873 153 Q CB -1.626 27.051 28.738 -0.102 0.000 1.260 153 Q HN 0.783 nan 8.270 nan 0.000 0.471 154 K N -0.697 119.357 120.400 -0.576 0.000 2.477 154 K HA 0.582 4.902 4.320 -0.000 0.000 0.255 154 K C -0.566 175.878 176.600 -0.260 0.000 0.952 154 K CA -0.659 55.462 56.287 -0.276 0.000 0.826 154 K CB 1.211 33.653 32.500 -0.096 0.000 1.331 154 K HN -0.094 nan 8.250 nan 0.000 0.437 155 F N 0.834 120.866 119.950 0.138 0.000 2.396 155 F HA 0.317 4.844 4.527 -0.000 0.000 0.343 155 F C 0.713 176.606 175.800 0.156 0.000 1.104 155 F CA 0.264 58.404 58.000 0.232 0.000 1.161 155 F CB 1.741 40.960 39.000 0.364 0.000 1.146 155 F HN 0.247 nan 8.300 nan 0.000 0.522 156 S N 2.783 118.655 115.700 0.286 0.000 2.548 156 S HA 0.784 5.254 4.470 -0.000 0.000 0.276 156 S C -1.318 173.364 174.600 0.137 0.000 1.129 156 S CA -0.540 57.762 58.200 0.170 0.000 0.931 156 S CB 0.550 63.802 63.200 0.087 0.000 1.068 156 S HN 0.741 nan 8.310 nan 0.000 0.480 157 c N 2.940 121.591 118.600 0.085 0.000 2.994 157 c HA 0.740 5.310 4.570 -0.000 0.000 0.304 157 c C -0.804 173.282 174.090 -0.007 0.000 1.273 157 c CA -0.982 55.381 56.329 0.056 0.000 1.537 157 c CB 1.266 43.817 42.510 0.068 0.000 2.001 157 c HN 0.874 nan 8.230 nan 0.000 0.471 158 Q N 0.535 120.334 119.800 -0.001 0.000 2.377 158 Q HA 0.786 5.126 4.340 -0.000 0.000 0.271 158 Q C -1.554 174.444 176.000 -0.005 0.000 1.077 158 Q CA -0.695 55.087 55.803 -0.035 0.000 0.820 158 Q CB 2.716 31.436 28.738 -0.029 0.000 1.347 158 Q HN 0.640 nan 8.270 nan 0.000 0.444 159 L N 0.927 122.130 121.223 -0.034 0.000 2.409 159 L HA 0.705 5.045 4.340 -0.000 0.000 0.272 159 L C -1.443 175.412 176.870 -0.024 0.000 0.980 159 L CA -0.347 54.498 54.840 0.008 0.000 0.826 159 L CB 1.788 43.833 42.059 -0.023 0.000 1.268 159 L HN 0.702 nan 8.230 nan 0.000 0.407 160 A N 5.160 127.995 122.820 0.025 0.000 2.347 160 A HA 0.627 4.947 4.320 -0.000 0.000 0.287 160 A C -0.712 176.873 177.584 0.002 0.000 1.199 160 A CA -0.345 51.694 52.037 0.003 0.000 0.851 160 A CB 0.141 19.153 19.000 0.021 0.000 1.118 160 A HN 0.581 nan 8.150 nan 0.000 0.525 161 V N 6.827 126.718 119.914 -0.038 0.000 2.334 161 V HA 0.323 4.443 4.120 -0.000 0.000 0.281 161 V C -1.807 174.294 176.094 0.012 0.000 1.016 161 V CA -1.333 60.955 62.300 -0.019 0.000 0.832 161 V CB 1.283 33.051 31.823 -0.091 0.000 0.999 161 V HN 0.911 nan 8.190 nan 0.000 0.439 162 P HA 0.115 nan 4.420 nan 0.000 0.269 162 P C -0.229 177.092 177.300 0.034 0.000 1.217 162 P CA -0.245 62.877 63.100 0.038 0.000 0.783 162 P CB 0.985 32.715 31.700 0.049 0.000 0.898 163 E N 0.325 120.544 120.200 0.030 0.000 2.383 163 E HA 0.244 4.594 4.350 -0.000 0.000 0.264 163 E C 1.470 178.095 176.600 0.042 0.000 1.050 163 E CA 0.978 57.400 56.400 0.036 0.000 0.896 163 E CB 0.055 29.803 29.700 0.080 0.000 0.982 163 E HN 0.781 nan 8.360 nan 0.000 0.424 164 G N 3.428 112.250 108.800 0.038 0.000 2.189 164 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 164 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 164 G C 0.222 175.139 174.900 0.027 0.000 0.975 164 G CA 0.435 45.553 45.100 0.028 0.000 0.644 164 G HN 0.576 nan 8.290 nan 0.000 0.537 165 D N 0.661 121.088 120.400 0.044 0.000 2.412 165 D HA 0.395 5.034 4.640 -0.000 0.000 0.257 165 D C 1.240 177.561 176.300 0.035 0.000 1.217 165 D CA 0.564 54.605 54.000 0.068 0.000 0.897 165 D CB 0.546 41.428 40.800 0.136 0.000 1.132 165 D HN 0.093 nan 8.370 nan 0.000 0.493 166 S N 1.421 117.124 115.700 0.005 0.000 2.597 166 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 166 S C 0.494 175.021 174.600 -0.122 0.000 0.955 166 S CA -0.496 57.667 58.200 -0.060 0.000 0.933 166 S CB 0.274 63.468 63.200 -0.011 0.000 0.788 166 S HN 0.372 nan 8.310 nan 0.000 0.488 167 S N 1.561 117.221 115.700 -0.068 0.000 2.593 167 S HA 0.446 4.916 4.470 -0.000 0.000 0.269 167 S C -0.262 174.151 174.600 -0.311 0.000 1.334 167 S CA -0.177 57.941 58.200 -0.137 0.000 1.015 167 S CB 0.252 63.289 63.200 -0.273 0.000 0.912 167 S HN 0.271 nan 8.310 nan 0.000 0.541 168 F N 0.586 120.420 119.950 -0.193 0.000 2.432 168 F HA 0.562 5.089 4.527 -0.000 0.000 0.329 168 F C -0.334 175.242 175.800 -0.373 0.000 1.076 168 F CA -0.550 57.338 58.000 -0.187 0.000 1.018 168 F CB 0.994 39.852 39.000 -0.236 0.000 1.201 168 F HN 0.438 nan 8.300 nan 0.000 0.489 169 Y N 2.031 122.185 120.300 -0.244 0.000 2.477 169 Y HA 0.617 5.167 4.550 -0.000 0.000 0.347 169 Y C -0.537 175.123 175.900 -0.401 0.000 0.981 169 Y CA -1.020 56.876 58.100 -0.341 0.000 1.033 169 Y CB 1.809 39.883 38.460 -0.643 0.000 1.245 169 Y HN 0.244 nan 8.280 nan 0.000 0.455 170 I N 4.653 125.232 120.570 0.014 0.000 2.410 170 I HA 0.538 4.708 4.170 -0.000 0.000 0.286 170 I C -0.876 175.246 176.117 0.009 0.000 1.009 170 I CA -1.071 60.225 61.300 -0.005 0.000 1.111 170 I CB 1.323 39.364 38.000 0.069 0.000 1.262 170 I HN 0.373 nan 8.210 nan 0.000 0.443 171 V N 2.183 122.110 119.914 0.023 0.000 2.864 171 V HA 0.849 4.969 4.120 -0.000 0.000 0.314 171 V C -0.441 175.671 176.094 0.029 0.000 1.073 171 V CA -0.452 61.868 62.300 0.033 0.000 0.956 171 V CB 1.927 33.812 31.823 0.103 0.000 1.023 171 V HN 0.720 nan 8.190 nan 0.000 0.435 172 S N 3.308 119.008 115.700 0.001 0.000 2.533 172 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 172 S C -1.054 173.544 174.600 -0.004 0.000 1.143 172 S CA -0.709 57.494 58.200 0.004 0.000 0.891 172 S CB 1.768 64.951 63.200 -0.027 0.000 1.105 172 S HN 1.167 nan 8.310 nan 0.000 0.468 173 M N 4.447 124.043 119.600 -0.005 0.000 2.268 173 M HA 0.556 5.036 4.480 -0.000 0.000 0.344 173 M C -0.855 175.421 176.300 -0.041 0.000 1.106 173 M CA -0.502 54.780 55.300 -0.030 0.000 1.010 173 M CB 0.854 33.430 32.600 -0.039 0.000 1.649 173 M HN 0.783 nan 8.290 nan 0.000 0.443 174 c N 6.102 124.682 118.600 -0.033 0.000 2.295 174 c HA 0.795 5.365 4.570 -0.000 0.000 0.331 174 c C -0.767 173.267 174.090 -0.094 0.000 1.280 174 c CA -0.296 56.023 56.329 -0.015 0.000 1.746 174 c CB 0.335 42.855 42.510 0.016 0.000 2.328 174 c HN 0.739 nan 8.230 nan 0.000 0.521 175 V N 5.819 125.657 119.914 -0.126 0.000 2.540 175 V HA 0.869 4.989 4.120 -0.000 0.000 0.302 175 V C 0.311 176.361 176.094 -0.073 0.000 1.035 175 V CA -0.065 62.139 62.300 -0.159 0.000 0.873 175 V CB 1.482 33.195 31.823 -0.183 0.000 0.992 175 V HN 1.211 nan 8.190 nan 0.000 0.428 176 A N 3.538 126.331 122.820 -0.046 0.000 2.475 176 A HA 0.969 5.289 4.320 -0.000 0.000 0.301 176 A C -0.269 177.324 177.584 0.014 0.000 1.059 176 A CA -0.189 51.843 52.037 -0.008 0.000 0.710 176 A CB 2.164 21.164 19.000 0.001 0.000 1.288 176 A HN 1.035 nan 8.150 nan 0.000 0.408 177 S N -0.240 115.473 115.700 0.021 0.000 2.823 177 S HA 0.608 5.078 4.470 -0.000 0.000 0.316 177 S C 0.930 175.545 174.600 0.024 0.000 1.116 177 S CA 0.235 58.453 58.200 0.030 0.000 0.911 177 S CB 0.984 64.205 63.200 0.034 0.000 1.276 177 S HN 1.572 nan 8.310 nan 0.000 0.565 178 S N -0.347 115.368 115.700 0.025 0.000 2.561 178 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 178 S C 1.224 175.834 174.600 0.016 0.000 0.977 178 S CA 0.512 58.725 58.200 0.021 0.000 0.926 178 S CB -0.852 62.362 63.200 0.024 0.000 0.769 178 S HN 1.437 nan 8.310 nan 0.000 0.533 179 V N -2.834 117.089 119.914 0.014 0.000 3.176 179 V HA 0.791 4.911 4.120 -0.000 0.000 0.332 179 V C 0.489 176.586 176.094 0.005 0.000 1.414 179 V CA -0.090 62.215 62.300 0.009 0.000 1.133 179 V CB -0.340 31.487 31.823 0.007 0.000 1.088 179 V HN 0.609 nan 8.190 nan 0.000 0.473 180 G N -0.065 108.738 108.800 0.006 0.000 2.321 180 G HA2 0.544 4.504 3.960 -0.000 0.000 0.298 180 G HA3 0.544 4.504 3.960 -0.000 0.000 0.298 180 G C -0.982 173.916 174.900 -0.004 0.000 1.385 180 G CA 0.096 45.195 45.100 -0.002 0.000 0.856 180 G HN 1.284 nan 8.290 nan 0.000 0.584 181 S N -0.466 115.224 115.700 -0.017 0.000 2.570 181 S HA 0.904 5.374 4.470 -0.000 0.000 0.270 181 S C -1.448 173.111 174.600 -0.068 0.000 1.149 181 S CA -1.041 57.146 58.200 -0.022 0.000 0.837 181 S CB 2.866 66.072 63.200 0.010 0.000 1.124 181 S HN 0.748 nan 8.310 nan 0.000 0.465 182 K N 0.565 120.904 120.400 -0.102 0.000 2.509 182 K HA 0.705 5.025 4.320 -0.000 0.000 0.266 182 K C -1.527 174.976 176.600 -0.162 0.000 0.987 182 K CA -0.540 55.606 56.287 -0.236 0.000 0.868 182 K CB 1.682 34.021 32.500 -0.269 0.000 1.421 182 K HN 0.814 nan 8.250 nan 0.000 0.444 183 F N -1.533 118.335 119.950 -0.138 0.000 2.576 183 F HA 0.606 5.133 4.527 -0.000 0.000 0.313 183 F C 0.298 175.999 175.800 -0.165 0.000 1.078 183 F CA -1.125 56.787 58.000 -0.147 0.000 0.921 183 F CB 1.013 39.955 39.000 -0.097 0.000 1.232 183 F HN 0.408 nan 8.300 nan 0.000 0.459 184 S N 0.691 116.435 115.700 0.073 0.000 2.645 184 S HA 0.468 4.938 4.470 -0.000 0.000 0.266 184 S C -0.297 174.389 174.600 0.143 0.000 1.258 184 S CA -1.095 57.095 58.200 -0.016 0.000 0.990 184 S CB 0.768 63.907 63.200 -0.103 0.000 0.967 184 S HN 0.707 nan 8.310 nan 0.000 0.556 185 K N 0.642 121.080 120.400 0.064 0.000 2.380 185 K HA 0.161 4.480 4.320 -0.000 0.000 0.267 185 K C 0.305 176.946 176.600 0.069 0.000 0.990 185 K CA 0.095 56.432 56.287 0.083 0.000 0.946 185 K CB 0.154 32.682 32.500 0.046 0.000 0.937 185 K HN 0.562 nan 8.250 nan 0.000 0.491 186 T N 1.890 116.479 114.554 0.059 0.000 2.900 186 T HA 0.009 4.359 4.350 -0.000 0.000 0.307 186 T C -0.189 174.552 174.700 0.068 0.000 1.065 186 T CA 0.046 62.173 62.100 0.045 0.000 1.105 186 T CB 0.691 69.571 68.868 0.019 0.000 0.979 186 T HN 0.400 nan 8.240 nan 0.000 0.544 187 Q N 1.690 121.546 119.800 0.094 0.000 2.320 187 Q HA 0.413 4.753 4.340 -0.000 0.000 0.268 187 Q C -1.250 174.858 176.000 0.179 0.000 1.023 187 Q CA -0.455 55.446 55.803 0.163 0.000 0.744 187 Q CB 1.122 29.980 28.738 0.199 0.000 1.246 187 Q HN 0.624 nan 8.270 nan 0.000 0.462 188 T N 4.448 119.097 114.554 0.158 0.000 2.859 188 T HA 0.827 5.177 4.350 -0.000 0.000 0.281 188 T C -0.959 173.858 174.700 0.196 0.000 1.005 188 T CA -0.392 61.736 62.100 0.046 0.000 1.025 188 T CB 0.424 69.300 68.868 0.013 0.000 0.977 188 T HN 0.506 nan 8.240 nan 0.000 0.458 189 F N -0.665 119.400 119.950 0.193 0.000 2.744 189 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 189 F C -1.063 174.795 175.800 0.096 0.000 1.144 189 F CA -1.453 56.642 58.000 0.158 0.000 0.938 189 F CB 1.458 40.504 39.000 0.078 0.000 1.292 189 F HN 0.487 nan 8.300 nan 0.000 0.444 190 Q N 1.217 121.045 119.800 0.046 0.000 2.293 190 Q HA 0.491 4.831 4.340 -0.000 0.000 0.251 190 Q C 1.275 177.342 176.000 0.112 0.000 0.930 190 Q CA 0.438 55.989 55.803 -0.420 0.000 0.893 190 Q CB 1.813 30.165 28.738 -0.643 0.000 1.215 190 Q HN 1.058 nan 8.270 nan 0.000 0.425 191 G N 2.364 111.266 108.800 0.169 0.000 2.547 191 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.221 191 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.221 191 G C 0.657 175.616 174.900 0.098 0.000 1.140 191 G CA 1.086 46.338 45.100 0.253 0.000 0.760 191 G HN 0.838 nan 8.290 nan 0.000 0.583 192 C N -0.565 118.752 119.300 0.028 0.000 2.447 192 C HA 0.802 5.262 4.460 -0.000 0.000 0.402 192 C C 1.540 176.531 174.990 0.001 0.000 1.356 192 C CA -0.667 58.353 59.018 0.002 0.000 1.712 192 C CB -0.573 27.166 27.740 -0.001 0.000 2.540 192 C HN 0.404 nan 8.230 nan 0.000 0.593 193 G N -0.001 108.809 108.800 0.016 0.000 2.818 193 G HA2 0.117 4.077 3.960 -0.000 0.000 0.170 193 G HA3 0.117 4.077 3.960 -0.000 0.000 0.170 193 G C 0.757 175.662 174.900 0.009 0.000 1.345 193 G CA 0.192 45.306 45.100 0.024 0.000 0.861 193 G HN 0.503 nan 8.290 nan 0.000 0.936 194 I N 1.040 121.585 120.570 -0.042 0.000 2.876 194 I HA 0.267 4.436 4.170 -0.000 0.000 0.264 194 I C 0.904 176.963 176.117 -0.097 0.000 1.204 194 I CA -0.202 61.013 61.300 -0.140 0.000 1.485 194 I CB 0.183 37.886 38.000 -0.495 0.000 1.103 194 I HN 0.074 nan 8.210 nan 0.000 0.446 195 L N 2.328 123.508 121.223 -0.071 0.000 2.678 195 L HA -0.127 4.213 4.340 -0.000 0.000 0.285 195 L C -0.070 176.797 176.870 -0.005 0.000 1.233 195 L CA 1.367 56.192 54.840 -0.024 0.000 0.920 195 L CB -0.191 41.864 42.059 -0.007 0.000 1.176 195 L HN 0.322 nan 8.230 nan 0.000 0.495 196 Q N 6.810 126.629 119.800 0.032 0.000 2.350 196 Q HA 0.461 4.801 4.340 -0.000 0.000 0.255 196 Q C -2.596 173.429 176.000 0.041 0.000 0.951 196 Q CA -1.883 53.926 55.803 0.009 0.000 0.751 196 Q CB 1.966 30.709 28.738 0.007 0.000 1.296 196 Q HN 0.453 nan 8.270 nan 0.000 0.453 197 P HA 0.080 nan 4.420 nan 0.000 0.272 197 P C -0.604 176.696 177.300 0.000 0.000 1.230 197 P CA -0.190 62.920 63.100 0.018 0.000 0.788 197 P CB 0.759 32.303 31.700 -0.261 0.000 0.949 198 D N 1.500 121.931 120.400 0.051 0.000 2.371 198 D HA 0.145 4.785 4.640 -0.000 0.000 0.242 198 D C -2.043 174.270 176.300 0.022 0.000 1.218 198 D CA -0.947 53.072 54.000 0.031 0.000 0.945 198 D CB -0.428 40.412 40.800 0.067 0.000 1.137 198 D HN 0.201 nan 8.370 nan 0.000 0.464 199 P HA 0.124 nan 4.420 nan 0.000 0.269 199 P C -2.447 174.903 177.300 0.084 0.000 1.215 199 P CA -0.729 62.388 63.100 0.028 0.000 0.780 199 P CB -0.121 31.596 31.700 0.028 0.000 0.898 200 P HA 0.077 nan 4.420 nan 0.000 0.267 200 P C -0.666 176.720 177.300 0.143 0.000 1.201 200 P CA 0.665 63.868 63.100 0.173 0.000 0.775 200 P CB 0.304 32.000 31.700 -0.007 0.000 0.854 201 A N 2.182 125.127 122.820 0.209 0.000 2.330 201 A HA 0.504 4.824 4.320 -0.000 0.000 0.329 201 A C -0.270 177.424 177.584 0.183 0.000 1.135 201 A CA -0.608 51.533 52.037 0.174 0.000 0.817 201 A CB 0.236 19.349 19.000 0.188 0.000 1.269 201 A HN 0.645 nan 8.150 nan 0.000 0.469 202 N N 0.305 119.086 118.700 0.135 0.000 2.650 202 N HA -0.128 4.612 4.740 -0.000 0.000 0.272 202 N C -0.381 175.220 175.510 0.151 0.000 1.058 202 N CA 0.732 53.854 53.050 0.121 0.000 0.765 202 N CB -0.962 37.588 38.487 0.105 0.000 0.902 202 N HN 0.529 nan 8.380 nan 0.000 0.551 203 I N 0.825 121.481 120.570 0.142 0.000 2.452 203 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 203 I C 1.363 177.559 176.117 0.132 0.000 1.079 203 I CA 0.195 61.592 61.300 0.162 0.000 1.387 203 I CB -0.154 37.902 38.000 0.093 0.000 1.404 203 I HN 0.245 nan 8.210 nan 0.000 0.522 204 T N 3.861 118.506 114.554 0.151 0.000 2.856 204 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 204 T C -0.400 174.369 174.700 0.115 0.000 1.008 204 T CA -0.728 61.438 62.100 0.110 0.000 0.997 204 T CB 2.160 71.081 68.868 0.089 0.000 0.992 204 T HN 0.196 nan 8.240 nan 0.000 0.454 205 V N 2.722 122.689 119.914 0.089 0.000 2.495 205 V HA 0.728 4.848 4.120 -0.000 0.000 0.298 205 V C -0.096 176.043 176.094 0.075 0.000 1.031 205 V CA -0.603 61.744 62.300 0.078 0.000 0.871 205 V CB 1.881 33.741 31.823 0.062 0.000 0.988 205 V HN 1.184 nan 8.190 nan 0.000 0.432 206 T N 3.189 117.790 114.554 0.078 0.000 2.971 206 T HA 0.652 5.002 4.350 -0.000 0.000 0.304 206 T C -0.105 174.659 174.700 0.106 0.000 1.038 206 T CA -0.317 61.834 62.100 0.086 0.000 1.007 206 T CB 1.782 70.697 68.868 0.079 0.000 1.055 206 T HN 0.973 nan 8.240 nan 0.000 0.451 207 A N 2.368 125.261 122.820 0.121 0.000 2.425 207 A HA 0.579 4.899 4.320 -0.000 0.000 0.249 207 A C 0.069 177.746 177.584 0.155 0.000 1.084 207 A CA -0.341 51.793 52.037 0.163 0.000 0.781 207 A CB 0.141 19.258 19.000 0.195 0.000 1.019 207 A HN 0.699 nan 8.150 nan 0.000 0.490 208 V N 2.915 122.932 119.914 0.172 0.000 2.311 208 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 208 V C 0.946 176.984 176.094 -0.093 0.000 1.022 208 V CA -0.313 62.041 62.300 0.090 0.000 0.830 208 V CB 0.260 32.210 31.823 0.212 0.000 1.012 208 V HN 1.210 nan 8.190 nan 0.000 0.452 209 A N 5.236 127.949 122.820 -0.178 0.000 2.608 209 A HA 0.155 4.475 4.320 -0.000 0.000 0.239 209 A C 1.335 178.329 177.584 -0.983 0.000 1.018 209 A CA 0.844 52.549 52.037 -0.553 0.000 0.766 209 A CB -0.507 18.297 19.000 -0.327 0.000 0.928 209 A HN 1.078 nan 8.150 nan 0.000 0.512 210 R N 0.181 119.375 120.500 -2.176 0.000 3.963 210 R HA -0.150 4.190 4.340 -0.000 0.000 0.394 210 R C -0.478 175.155 176.300 -1.111 0.000 1.131 210 R CA 1.373 56.282 56.100 -1.985 0.000 1.059 210 R CB -1.751 27.964 30.300 -0.976 0.000 1.614 210 R HN 0.792 nan 8.270 nan 0.000 0.546 211 N N 0.475 118.732 118.700 -0.738 0.000 2.746 211 N HA 0.121 4.861 4.740 -0.000 0.000 0.250 211 N C -1.981 173.507 175.510 -0.036 0.000 1.146 211 N CA -1.227 51.490 53.050 -0.556 0.000 0.828 211 N CB 1.587 39.347 38.487 -1.211 0.000 1.158 211 N HN -0.043 nan 8.380 nan 0.000 0.519 212 P HA -0.152 nan 4.420 nan 0.000 0.219 212 P C 0.584 178.038 177.300 0.256 0.000 1.144 212 P CA 1.199 64.507 63.100 0.347 0.000 0.806 212 P CB 0.465 32.331 31.700 0.278 0.000 0.771 213 R N -2.295 118.363 120.500 0.264 0.000 2.509 213 R HA 0.130 4.470 4.340 -0.000 0.000 0.300 213 R C -0.176 176.458 176.300 0.556 0.000 0.985 213 R CA -0.085 56.232 56.100 0.362 0.000 1.092 213 R CB 0.053 30.550 30.300 0.329 0.000 1.237 213 R HN 0.213 nan 8.270 nan 0.000 0.546 214 W N 0.954 122.317 121.300 0.105 0.000 2.570 214 W HA 0.521 5.181 4.660 -0.000 0.000 0.337 214 W C -0.144 176.375 176.519 -0.001 0.000 1.067 214 W CA -0.709 56.675 57.345 0.065 0.000 1.229 214 W CB 0.751 30.278 29.460 0.111 0.000 1.355 214 W HN -0.181 nan 8.180 nan 0.000 0.555 215 L N 2.843 124.143 121.223 0.127 0.000 2.439 215 L HA 0.278 4.618 4.340 -0.000 0.000 0.270 215 L C -0.025 176.857 176.870 0.021 0.000 0.972 215 L CA -0.719 54.140 54.840 0.031 0.000 0.836 215 L CB 2.036 44.022 42.059 -0.122 0.000 1.255 215 L HN 0.334 nan 8.230 nan 0.000 0.404 216 S N 3.260 119.008 115.700 0.081 0.000 2.411 216 S HA 0.603 5.072 4.470 -0.000 0.000 0.294 216 S C -0.559 174.099 174.600 0.097 0.000 1.115 216 S CA -0.489 57.761 58.200 0.085 0.000 1.071 216 S CB 0.554 63.818 63.200 0.106 0.000 0.967 216 S HN 0.298 nan 8.310 nan 0.000 0.488 217 V N 5.555 125.549 119.914 0.133 0.000 2.459 217 V HA 0.663 4.783 4.120 -0.000 0.000 0.295 217 V C 0.597 176.880 176.094 0.314 0.000 1.029 217 V CA -0.641 61.793 62.300 0.223 0.000 0.874 217 V CB 1.426 33.391 31.823 0.236 0.000 0.985 217 V HN 1.007 nan 8.190 nan 0.000 0.438 218 T N 0.596 115.324 114.554 0.289 0.000 2.858 218 T HA 0.933 5.282 4.350 -0.000 0.000 0.285 218 T C -1.026 173.903 174.700 0.382 0.000 1.052 218 T CA -0.739 61.438 62.100 0.129 0.000 1.009 218 T CB 2.478 71.355 68.868 0.014 0.000 1.241 218 T HN 1.281 nan 8.240 nan 0.000 0.542 219 W N -0.675 120.617 121.300 -0.014 0.000 3.138 219 W HA 0.526 5.186 4.660 -0.000 0.000 0.332 219 W C -2.020 174.490 176.519 -0.015 0.000 1.090 219 W CA -0.957 56.362 57.345 -0.043 0.000 1.091 219 W CB 0.279 29.660 29.460 -0.132 0.000 1.445 219 W HN 0.997 nan 8.180 nan 0.000 0.559 220 Q N 0.773 120.723 119.800 0.251 0.000 2.484 220 Q HA 0.475 4.815 4.340 -0.000 0.000 0.285 220 Q C -0.882 175.331 176.000 0.355 0.000 1.097 220 Q CA -1.014 54.898 55.803 0.181 0.000 0.802 220 Q CB 2.461 31.238 28.738 0.065 0.000 1.444 220 Q HN 0.369 nan 8.270 nan 0.000 0.429 221 D N 2.829 123.452 120.400 0.371 0.000 2.478 221 D HA 0.119 4.759 4.640 -0.000 0.000 0.234 221 D C -2.020 174.467 176.300 0.311 0.000 1.154 221 D CA -0.480 53.774 54.000 0.423 0.000 0.874 221 D CB 0.376 41.411 40.800 0.392 0.000 1.198 221 D HN 0.314 nan 8.370 nan 0.000 0.455 222 P HA 0.083 nan 4.420 nan 0.000 0.277 222 P C 0.363 177.843 177.300 0.299 0.000 1.240 222 P CA -0.253 63.011 63.100 0.273 0.000 0.798 222 P CB 0.866 32.697 31.700 0.219 0.000 0.979 223 H N 1.411 120.571 119.070 0.151 0.000 2.289 223 H HA -0.179 4.377 4.556 -0.000 0.000 0.294 223 H C 2.124 177.536 175.328 0.139 0.000 1.095 223 H CA 3.237 59.360 56.048 0.125 0.000 1.256 223 H CB -0.672 29.140 29.762 0.085 0.000 1.359 223 H HN 0.461 nan 8.280 nan 0.000 0.487 224 S N -0.812 115.049 115.700 0.267 0.000 2.465 224 S HA -0.196 4.274 4.470 -0.000 0.000 0.241 224 S C 1.170 175.904 174.600 0.223 0.000 1.000 224 S CA 0.632 58.954 58.200 0.204 0.000 0.964 224 S CB -0.371 62.943 63.200 0.190 0.000 0.763 224 S HN 0.508 nan 8.310 nan 0.000 0.512 225 W N 4.986 126.321 121.300 0.058 0.000 2.085 225 W HA 0.295 4.955 4.660 -0.000 0.000 0.392 225 W C -0.752 175.779 176.519 0.020 0.000 0.862 225 W CA -1.173 56.197 57.345 0.041 0.000 1.542 225 W CB -0.309 29.190 29.460 0.066 0.000 1.672 225 W HN 0.364 nan 8.180 nan 0.000 0.309 226 N N 2.313 120.957 118.700 -0.094 0.000 2.452 226 N HA 0.309 5.049 4.740 -0.000 0.000 0.296 226 N C -0.024 175.322 175.510 -0.274 0.000 1.304 226 N CA -0.393 52.576 53.050 -0.135 0.000 0.956 226 N CB -0.226 38.193 38.487 -0.113 0.000 1.106 226 N HN 0.171 nan 8.380 nan 0.000 0.555 227 S N -3.046 112.502 115.700 -0.253 0.000 3.278 227 S HA -0.143 4.327 4.470 -0.000 0.000 0.857 227 S C 0.483 174.907 174.600 -0.295 0.000 1.108 227 S CA 0.408 58.404 58.200 -0.341 0.000 1.109 227 S CB -1.008 62.036 63.200 -0.261 0.000 0.774 227 S HN 1.142 nan 8.310 nan 0.000 0.261 228 S N 3.909 119.347 115.700 -0.436 0.000 2.523 228 S HA 0.278 4.748 4.470 -0.000 0.000 0.217 228 S C 1.234 175.812 174.600 -0.037 0.000 0.996 228 S CA 0.192 58.276 58.200 -0.193 0.000 0.921 228 S CB -0.241 62.840 63.200 -0.199 0.000 0.829 228 S HN 0.693 nan 8.310 nan 0.000 0.495 229 F N 0.786 120.711 119.950 -0.042 0.000 2.604 229 F HA 0.244 4.771 4.527 -0.000 0.000 0.298 229 F C 0.075 175.652 175.800 -0.372 0.000 1.131 229 F CA -0.205 57.676 58.000 -0.197 0.000 1.457 229 F CB 0.009 38.858 39.000 -0.253 0.000 1.095 229 F HN 0.208 nan 8.300 nan 0.000 0.574 230 Y N 0.404 120.793 120.300 0.149 0.000 2.361 230 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 230 Y C 0.098 176.254 175.900 0.426 0.000 0.965 230 Y CA -1.481 56.747 58.100 0.212 0.000 1.091 230 Y CB 0.938 39.397 38.460 -0.001 0.000 1.182 230 Y HN -0.292 nan 8.280 nan 0.000 0.450 231 R N 2.128 122.898 120.500 0.450 0.000 2.643 231 R HA 0.538 4.878 4.340 -0.000 0.000 0.272 231 R C -1.261 175.109 176.300 0.115 0.000 0.995 231 R CA -1.160 55.135 56.100 0.325 0.000 1.032 231 R CB 1.750 32.112 30.300 0.103 0.000 1.126 231 R HN 0.449 nan 8.270 nan 0.000 0.505 232 L N 1.417 122.524 121.223 -0.193 0.000 2.322 232 L HA 0.452 4.792 4.340 -0.000 0.000 0.279 232 L C 0.327 176.750 176.870 -0.744 0.000 1.036 232 L CA -0.407 53.994 54.840 -0.732 0.000 0.807 232 L CB 1.172 42.576 42.059 -1.092 0.000 1.226 232 L HN 0.461 nan 8.230 nan 0.000 0.433 233 R N 2.205 122.236 120.500 -0.782 0.000 2.532 233 R HA 0.648 4.988 4.340 -0.000 0.000 0.295 233 R C -1.464 174.497 176.300 -0.566 0.000 0.968 233 R CA -0.389 55.413 56.100 -0.497 0.000 0.916 233 R CB 0.942 31.038 30.300 -0.341 0.000 1.124 233 R HN 0.374 nan 8.270 nan 0.000 0.463 234 F N 0.773 120.783 119.950 0.099 0.000 2.556 234 F HA 0.414 4.941 4.527 -0.000 0.000 0.327 234 F C -0.014 175.870 175.800 0.139 0.000 1.059 234 F CA -0.759 57.332 58.000 0.151 0.000 0.953 234 F CB 1.997 41.058 39.000 0.102 0.000 1.227 234 F HN 0.466 nan 8.300 nan 0.000 0.478 235 E N 2.241 122.559 120.200 0.197 0.000 2.234 235 E HA 0.569 4.919 4.350 -0.000 0.000 0.266 235 E C -1.891 174.719 176.600 0.017 0.000 0.877 235 E CA -0.761 55.626 56.400 -0.023 0.000 0.758 235 E CB 2.314 31.708 29.700 -0.509 0.000 1.170 235 E HN 0.705 nan 8.360 nan 0.000 0.415 236 L N 4.498 125.785 121.223 0.107 0.000 2.342 236 L HA 0.699 5.039 4.340 -0.000 0.000 0.271 236 L C -1.224 175.691 176.870 0.074 0.000 1.008 236 L CA -0.629 54.264 54.840 0.089 0.000 0.818 236 L CB 1.139 43.214 42.059 0.026 0.000 1.296 236 L HN 0.673 nan 8.230 nan 0.000 0.427 237 R N 2.998 123.450 120.500 -0.080 0.000 2.651 237 R HA 0.625 4.965 4.340 -0.000 0.000 0.278 237 R C -2.088 174.167 176.300 -0.075 0.000 1.010 237 R CA -0.754 55.169 56.100 -0.296 0.000 0.896 237 R CB 1.549 31.315 30.300 -0.890 0.000 1.211 237 R HN 0.676 nan 8.270 nan 0.000 0.456 238 Y N -0.638 119.650 120.300 -0.020 0.000 2.597 238 Y HA 0.707 5.257 4.550 -0.000 0.000 0.340 238 Y C -1.313 174.657 175.900 0.117 0.000 1.097 238 Y CA -1.293 56.867 58.100 0.099 0.000 1.037 238 Y CB 1.817 40.224 38.460 -0.090 0.000 1.305 238 Y HN 1.016 nan 8.280 nan 0.000 0.463 239 R N 1.509 122.084 120.500 0.125 0.000 2.692 239 R HA 0.877 5.217 4.340 -0.000 0.000 0.269 239 R C -1.633 174.637 176.300 -0.050 0.000 1.030 239 R CA -0.885 55.129 56.100 -0.144 0.000 0.882 239 R CB 1.539 31.424 30.300 -0.691 0.000 1.250 239 R HN 1.143 nan 8.270 nan 0.000 0.465 240 A N 1.125 123.790 122.820 -0.259 0.000 2.462 240 A HA 0.058 4.378 4.320 -0.000 0.000 0.243 240 A C 0.991 178.325 177.584 -0.417 0.000 1.076 240 A CA 0.162 51.834 52.037 -0.609 0.000 0.773 240 A CB 0.410 18.934 19.000 -0.793 0.000 1.010 240 A HN 1.035 nan 8.150 nan 0.000 0.493 241 E N 1.465 121.462 120.200 -0.339 0.000 2.171 241 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 241 E C 1.927 178.371 176.600 -0.260 0.000 0.997 241 E CA 1.814 58.072 56.400 -0.236 0.000 0.810 241 E CB -0.047 29.556 29.700 -0.162 0.000 0.738 241 E HN 0.797 nan 8.360 nan 0.000 0.467 242 R N -0.089 120.226 120.500 -0.308 0.000 2.153 242 R HA 0.108 4.447 4.340 -0.000 0.000 0.218 242 R C 1.200 177.312 176.300 -0.314 0.000 1.072 242 R CA 0.459 56.385 56.100 -0.289 0.000 0.990 242 R CB -0.096 30.022 30.300 -0.304 0.000 0.889 242 R HN -0.127 nan 8.270 nan 0.000 0.452 243 S N 0.108 115.576 115.700 -0.386 0.000 2.632 243 S HA 0.211 4.681 4.470 -0.000 0.000 0.267 243 S C 0.385 174.774 174.600 -0.352 0.000 1.276 243 S CA -0.608 57.374 58.200 -0.363 0.000 0.998 243 S CB 1.506 64.464 63.200 -0.403 0.000 0.953 243 S HN 0.308 nan 8.310 nan 0.000 0.547 244 K N 0.131 120.349 120.400 -0.304 0.000 2.354 244 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 244 K C 0.215 176.599 176.600 -0.360 0.000 1.045 244 K CA 0.293 56.400 56.287 -0.301 0.000 1.026 244 K CB 0.430 32.813 32.500 -0.195 0.000 0.866 244 K HN 0.749 nan 8.250 nan 0.000 0.530 245 T N -1.306 113.050 114.554 -0.331 0.000 2.771 245 T HA 0.421 4.771 4.350 -0.000 0.000 0.281 245 T C -0.119 174.361 174.700 -0.366 0.000 0.982 245 T CA -0.759 61.169 62.100 -0.287 0.000 0.978 245 T CB 0.557 69.337 68.868 -0.147 0.000 0.930 245 T HN -0.161 nan 8.240 nan 0.000 0.447 246 F N 1.646 121.444 119.950 -0.252 0.000 2.410 246 F HA 0.400 4.927 4.527 -0.000 0.000 0.334 246 F C 1.476 177.044 175.800 -0.387 0.000 1.134 246 F CA -0.259 57.528 58.000 -0.355 0.000 1.227 246 F CB 1.066 39.825 39.000 -0.402 0.000 1.194 246 F HN 0.518 nan 8.300 nan 0.000 0.571 247 T N 1.589 115.903 114.554 -0.401 0.000 2.771 247 T HA 0.404 4.754 4.350 -0.000 0.000 0.281 247 T C -0.416 173.937 174.700 -0.578 0.000 0.982 247 T CA -0.579 61.189 62.100 -0.553 0.000 0.978 247 T CB 0.936 69.248 68.868 -0.927 0.000 0.930 247 T HN 0.491 nan 8.240 nan 0.000 0.447 248 T N 3.794 118.192 114.554 -0.260 0.000 2.841 248 T HA 0.570 4.920 4.350 -0.000 0.000 0.283 248 T C -1.224 173.601 174.700 0.207 0.000 1.000 248 T CA -0.711 61.331 62.100 -0.096 0.000 0.977 248 T CB 0.852 69.697 68.868 -0.039 0.000 0.979 248 T HN 0.405 nan 8.240 nan 0.000 0.446 249 W N 2.153 123.476 121.300 0.039 0.000 3.022 249 W HA 0.531 5.191 4.660 -0.000 0.000 0.335 249 W C -0.683 175.864 176.519 0.046 0.000 1.133 249 W CA -1.671 55.709 57.345 0.059 0.000 1.219 249 W CB 1.297 30.823 29.460 0.110 0.000 1.409 249 W HN 0.311 nan 8.180 nan 0.000 0.507 250 M N 2.794 122.533 119.600 0.231 0.000 2.120 250 M HA 0.183 4.663 4.480 -0.000 0.000 0.354 250 M C -0.080 176.320 176.300 0.167 0.000 1.287 250 M CA -0.751 54.651 55.300 0.170 0.000 1.103 250 M CB 0.554 33.232 32.600 0.131 0.000 1.623 250 M HN 0.010 nan 8.290 nan 0.000 0.471 251 V N 5.619 125.665 119.914 0.220 0.000 2.485 251 V HA -0.001 4.119 4.120 -0.000 0.000 0.287 251 V C 0.903 177.077 176.094 0.134 0.000 1.022 251 V CA -0.203 62.227 62.300 0.217 0.000 1.067 251 V CB -0.352 31.709 31.823 0.397 0.000 0.967 251 V HN 0.775 nan 8.190 nan 0.000 0.479 252 K N 3.425 123.854 120.400 0.048 0.000 2.107 252 K HA 0.222 4.542 4.320 -0.000 0.000 0.251 252 K C 0.023 176.637 176.600 0.025 0.000 1.012 252 K CA -0.463 55.840 56.287 0.025 0.000 0.920 252 K CB 0.502 32.993 32.500 -0.014 0.000 1.033 252 K HN 0.533 nan 8.250 nan 0.000 0.478 253 D N 0.645 121.057 120.400 0.020 0.000 2.882 253 D HA -0.201 4.439 4.640 -0.000 0.000 0.229 253 D C 0.163 176.482 176.300 0.032 0.000 1.167 253 D CA 1.378 55.390 54.000 0.020 0.000 0.759 253 D CB -1.227 39.585 40.800 0.020 0.000 1.088 253 D HN 0.763 nan 8.370 nan 0.000 0.425 254 L N -3.073 118.173 121.223 0.038 0.000 4.429 254 L HA -0.336 4.004 4.340 -0.000 0.000 0.422 254 L C 0.942 177.853 176.870 0.070 0.000 1.149 254 L CA 1.057 55.926 54.840 0.048 0.000 0.972 254 L CB -1.680 40.391 42.059 0.020 0.000 2.059 254 L HN 0.349 nan 8.230 nan 0.000 0.870 255 Q N -0.638 119.190 119.800 0.046 0.000 2.454 255 Q HA 0.103 4.443 4.340 -0.000 0.000 0.247 255 Q C 0.455 176.299 176.000 -0.259 0.000 1.028 255 Q CA 0.105 55.888 55.803 -0.033 0.000 0.910 255 Q CB 0.321 28.971 28.738 -0.147 0.000 1.276 255 Q HN 0.249 nan 8.270 nan 0.000 0.489 256 H N 0.495 119.295 119.070 -0.450 0.000 2.488 256 H HA 0.152 4.708 4.556 -0.000 0.000 0.294 256 H C -0.733 173.441 175.328 -1.923 0.000 1.088 256 H CA -0.050 55.210 56.048 -1.315 0.000 1.086 256 H CB -0.006 29.246 29.762 -0.851 0.000 1.569 256 H HN 0.452 nan 8.280 nan 0.000 0.548 257 H N -1.425 116.881 119.070 -1.274 0.000 2.987 257 H HA 0.505 5.061 4.556 -0.000 0.000 0.316 257 H C -1.199 174.019 175.328 -0.184 0.000 1.380 257 H CA -0.993 54.606 56.048 -0.748 0.000 1.160 257 H CB 0.873 30.421 29.762 -0.356 0.000 1.865 257 H HN 0.213 nan 8.280 nan 0.000 0.521 258 C N 0.662 119.911 119.300 -0.085 0.000 3.303 258 C HA 0.641 5.101 4.460 -0.000 0.000 0.340 258 C C -1.595 173.408 174.990 0.022 0.000 1.274 258 C CA -0.533 58.441 59.018 -0.072 0.000 1.234 258 C CB 1.086 28.871 27.740 0.075 0.000 1.532 258 C HN 0.683 nan 8.230 nan 0.000 0.483 259 V N 3.407 123.234 119.914 -0.145 0.000 2.357 259 V HA 0.412 4.532 4.120 -0.000 0.000 0.284 259 V C 0.320 176.123 176.094 -0.485 0.000 1.018 259 V CA -0.243 61.856 62.300 -0.334 0.000 0.841 259 V CB 1.394 32.882 31.823 -0.558 0.000 0.991 259 V HN 0.801 nan 8.190 nan 0.000 0.437 260 I N 5.301 125.692 120.570 -0.299 0.000 2.517 260 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 260 I C 0.992 176.912 176.117 -0.327 0.000 1.106 260 I CA 0.027 61.161 61.300 -0.277 0.000 1.402 260 I CB 0.311 37.922 38.000 -0.648 0.000 1.399 260 I HN 0.680 nan 8.210 nan 0.000 0.535 261 H N 4.359 123.401 119.070 -0.047 0.000 2.586 261 H HA 0.091 4.647 4.556 -0.000 0.000 0.273 261 H C -0.034 175.368 175.328 0.123 0.000 0.997 261 H CA 0.146 56.068 56.048 -0.210 0.000 1.177 261 H CB 0.160 29.751 29.762 -0.284 0.000 1.471 261 H HN 0.682 nan 8.280 nan 0.000 0.538 262 D N -0.925 119.630 120.400 0.258 0.000 2.785 262 D HA 0.221 4.861 4.640 -0.000 0.000 0.324 262 D C 0.390 176.805 176.300 0.193 0.000 1.523 262 D CA -0.464 53.675 54.000 0.233 0.000 0.789 262 D CB -0.485 40.472 40.800 0.262 0.000 1.171 262 D HN 0.082 nan 8.370 nan 0.000 0.447 263 A N 0.053 122.949 122.820 0.126 0.000 2.425 263 A HA 0.373 4.693 4.320 -0.000 0.000 0.242 263 A C -0.331 177.469 177.584 0.361 0.000 1.077 263 A CA -0.375 51.724 52.037 0.102 0.000 0.781 263 A CB 0.158 18.985 19.000 -0.288 0.000 1.020 263 A HN 0.310 nan 8.150 nan 0.000 0.494 264 W N 1.980 123.566 121.300 0.477 0.000 2.446 264 W HA 0.342 5.001 4.660 -0.000 0.000 0.316 264 W C 1.126 177.808 176.519 0.272 0.000 1.376 264 W CA 0.674 58.202 57.345 0.305 0.000 1.300 264 W CB 0.511 30.060 29.460 0.148 0.000 1.351 264 W HN 0.695 nan 8.180 nan 0.000 0.530 265 S N 2.759 118.659 115.700 0.333 0.000 2.642 265 S HA 0.213 4.682 4.470 -0.000 0.000 0.308 265 S C 1.472 176.191 174.600 0.198 0.000 1.255 265 S CA 1.569 59.905 58.200 0.226 0.000 1.057 265 S CB -0.047 63.233 63.200 0.133 0.000 0.785 265 S HN 1.204 nan 8.310 nan 0.000 0.500 266 G N 3.452 112.336 108.800 0.140 0.000 2.228 266 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.270 266 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.270 266 G C 0.129 175.085 174.900 0.093 0.000 0.976 266 G CA 0.674 45.821 45.100 0.079 0.000 0.636 266 G HN 0.682 nan 8.290 nan 0.000 0.542 267 L N 0.206 121.519 121.223 0.150 0.000 2.334 267 L HA 0.526 4.866 4.340 -0.000 0.000 0.277 267 L C 1.109 178.034 176.870 0.091 0.000 1.075 267 L CA -1.047 53.814 54.840 0.034 0.000 0.804 267 L CB 1.023 43.009 42.059 -0.122 0.000 1.174 267 L HN 0.096 nan 8.230 nan 0.000 0.438 268 R N 1.743 122.244 120.500 0.001 0.000 2.491 268 R HA 0.295 4.635 4.340 -0.000 0.000 0.283 268 R C -0.543 175.761 176.300 0.006 0.000 1.072 268 R CA -0.110 56.023 56.100 0.054 0.000 1.048 268 R CB 0.439 30.739 30.300 0.000 0.000 0.983 268 R HN 0.509 nan 8.270 nan 0.000 0.450 269 H N 0.253 119.334 119.070 0.018 0.000 2.834 269 H HA 0.401 4.957 4.556 -0.000 0.000 0.369 269 H C -0.801 174.542 175.328 0.025 0.000 1.174 269 H CA -0.988 55.072 56.048 0.021 0.000 1.165 269 H CB 2.190 31.996 29.762 0.072 0.000 1.820 269 H HN 0.182 nan 8.280 nan 0.000 0.558 270 V N 2.418 122.434 119.914 0.170 0.000 2.513 270 V HA 0.316 4.436 4.120 -0.000 0.000 0.299 270 V C -0.183 176.035 176.094 0.207 0.000 1.035 270 V CA -0.655 61.726 62.300 0.135 0.000 0.889 270 V CB 1.870 33.741 31.823 0.080 0.000 0.988 270 V HN 0.388 nan 8.190 nan 0.000 0.440 271 V N 4.391 124.389 119.914 0.140 0.000 2.735 271 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 271 V C -0.579 175.521 176.094 0.011 0.000 1.061 271 V CA -0.594 61.765 62.300 0.099 0.000 0.913 271 V CB 1.977 33.837 31.823 0.061 0.000 1.005 271 V HN 0.943 nan 8.190 nan 0.000 0.428 272 Q N 3.203 122.955 119.800 -0.081 0.000 2.416 272 Q HA 0.697 5.037 4.340 -0.000 0.000 0.281 272 Q C -1.983 174.048 176.000 0.051 0.000 1.067 272 Q CA -0.869 54.890 55.803 -0.073 0.000 0.809 272 Q CB 3.100 31.662 28.738 -0.295 0.000 1.418 272 Q HN 0.383 nan 8.270 nan 0.000 0.411 273 L N 1.826 123.127 121.223 0.129 0.000 2.422 273 L HA 0.643 4.983 4.340 -0.000 0.000 0.264 273 L C -0.782 176.066 176.870 -0.037 0.000 0.984 273 L CA -0.498 54.324 54.840 -0.030 0.000 0.819 273 L CB 2.091 43.843 42.059 -0.511 0.000 1.330 273 L HN 0.768 nan 8.230 nan 0.000 0.410 274 R N 1.505 121.863 120.500 -0.238 0.000 2.771 274 R HA 0.962 5.302 4.340 -0.000 0.000 0.274 274 R C -1.394 174.946 176.300 0.067 0.000 0.987 274 R CA -0.816 55.096 56.100 -0.312 0.000 0.908 274 R CB 2.304 31.993 30.300 -1.019 0.000 1.213 274 R HN 0.563 nan 8.270 nan 0.000 0.468 275 A N 1.570 124.436 122.820 0.077 0.000 2.374 275 A HA 0.563 4.883 4.320 -0.000 0.000 0.317 275 A C -1.273 176.059 177.584 -0.420 0.000 1.094 275 A CA -0.752 51.190 52.037 -0.158 0.000 0.765 275 A CB 2.154 20.911 19.000 -0.404 0.000 1.268 275 A HN 0.748 nan 8.150 nan 0.000 0.438 276 Q N 0.995 120.250 119.800 -0.909 0.000 2.315 276 Q HA 0.259 4.599 4.340 -0.000 0.000 0.273 276 Q C -0.868 174.636 176.000 -0.827 0.000 1.053 276 Q CA -0.652 54.485 55.803 -1.111 0.000 0.817 276 Q CB 1.704 29.180 28.738 -2.103 0.000 1.326 276 Q HN 0.831 nan 8.270 nan 0.000 0.423 277 E N 2.898 122.756 120.200 -0.570 0.000 2.608 277 E HA -0.162 4.188 4.350 -0.000 0.000 0.259 277 E C 0.480 176.900 176.600 -0.299 0.000 0.951 277 E CA 0.878 57.118 56.400 -0.267 0.000 0.945 277 E CB 0.733 30.498 29.700 0.109 0.000 0.916 277 E HN 0.847 nan 8.360 nan 0.000 0.477 278 E N 3.884 123.893 120.200 -0.319 0.000 2.301 278 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 278 E C 0.744 177.010 176.600 -0.556 0.000 1.017 278 E CA 1.472 57.574 56.400 -0.497 0.000 0.831 278 E CB -0.394 28.935 29.700 -0.618 0.000 0.742 278 E HN 0.544 nan 8.360 nan 0.000 0.491 279 F N 0.177 120.111 119.950 -0.026 0.000 2.641 279 F HA 0.375 4.901 4.527 -0.000 0.000 0.302 279 F C 1.331 177.101 175.800 -0.049 0.000 1.098 279 F CA 0.101 58.092 58.000 -0.016 0.000 1.318 279 F CB 1.263 40.281 39.000 0.031 0.000 1.035 279 F HN 0.159 nan 8.300 nan 0.000 0.551 280 G N 1.647 110.433 108.800 -0.023 0.000 2.182 280 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 280 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 280 G C -0.117 174.755 174.900 -0.046 0.000 1.042 280 G CA -0.001 45.049 45.100 -0.083 0.000 0.775 280 G HN 0.457 nan 8.290 nan 0.000 0.501 281 Q N -0.135 119.649 119.800 -0.027 0.000 2.282 281 Q HA 0.581 4.921 4.340 -0.000 0.000 0.260 281 Q C 0.895 176.858 176.000 -0.062 0.000 0.964 281 Q CA 0.466 56.269 55.803 -0.001 0.000 0.880 281 Q CB 1.431 30.213 28.738 0.074 0.000 1.286 281 Q HN 1.902 nan 8.270 nan 0.000 0.445 282 G N 2.540 111.309 108.800 -0.051 0.000 2.632 282 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.224 282 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.224 282 G C -0.964 173.868 174.900 -0.113 0.000 1.341 282 G CA -0.270 44.791 45.100 -0.065 0.000 0.880 282 G HN 0.663 nan 8.290 nan 0.000 0.566 283 E N -1.171 118.960 120.200 -0.116 0.000 2.299 283 E HA 0.513 4.863 4.350 -0.000 0.000 0.260 283 E C -0.582 175.900 176.600 -0.197 0.000 0.944 283 E CA -0.756 55.579 56.400 -0.109 0.000 0.815 283 E CB 1.123 30.817 29.700 -0.009 0.000 1.252 283 E HN 0.478 nan 8.360 nan 0.000 0.418 284 W N 1.607 122.815 121.300 -0.155 0.000 2.170 284 W HA 0.060 4.720 4.660 -0.000 0.000 0.336 284 W C 1.297 177.666 176.519 -0.250 0.000 1.283 284 W CA -0.005 57.194 57.345 -0.244 0.000 1.224 284 W CB 0.555 29.829 29.460 -0.310 0.000 1.132 284 W HN 0.330 nan 8.180 nan 0.000 0.571 285 S N 1.799 117.502 115.700 0.005 0.000 2.589 285 S HA 0.124 4.594 4.470 -0.000 0.000 0.265 285 S C 0.137 174.646 174.600 -0.151 0.000 1.342 285 S CA -0.859 57.297 58.200 -0.074 0.000 1.005 285 S CB 0.704 63.854 63.200 -0.085 0.000 0.909 285 S HN 0.437 nan 8.310 nan 0.000 0.555 286 E N 0.292 120.424 120.200 -0.112 0.000 2.404 286 E HA 0.114 4.464 4.350 -0.000 0.000 0.261 286 E C -0.515 175.995 176.600 -0.149 0.000 1.074 286 E CA -0.059 56.274 56.400 -0.112 0.000 0.917 286 E CB 0.278 29.965 29.700 -0.023 0.000 0.965 286 E HN 0.721 nan 8.360 nan 0.000 0.433 287 W N 1.293 122.551 121.300 -0.070 0.000 2.170 287 W HA -0.016 4.644 4.660 -0.000 0.000 0.342 287 W C 1.187 177.657 176.519 -0.082 0.000 1.294 287 W CA -0.183 57.094 57.345 -0.113 0.000 1.246 287 W CB 0.273 29.628 29.460 -0.176 0.000 1.156 287 W HN 0.296 nan 8.180 nan 0.000 0.572 288 S N 2.592 118.404 115.700 0.185 0.000 2.600 288 S HA 0.365 4.835 4.470 -0.000 0.000 0.265 288 S C -2.340 172.314 174.600 0.091 0.000 1.325 288 S CA -1.432 56.826 58.200 0.097 0.000 1.002 288 S CB 0.439 63.671 63.200 0.054 0.000 0.921 288 S HN 0.164 nan 8.310 nan 0.000 0.554 289 P HA 0.109 nan 4.420 nan 0.000 0.267 289 P C -0.461 176.862 177.300 0.039 0.000 1.200 289 P CA -0.084 63.043 63.100 0.045 0.000 0.772 289 P CB 0.170 31.892 31.700 0.037 0.000 0.855 290 E N 1.087 121.306 120.200 0.032 0.000 2.480 290 E HA 0.246 4.596 4.350 -0.000 0.000 0.258 290 E C -0.174 176.450 176.600 0.039 0.000 0.984 290 E CA 0.116 56.536 56.400 0.034 0.000 0.930 290 E CB 0.240 29.962 29.700 0.036 0.000 0.936 290 E HN 0.372 nan 8.360 nan 0.000 0.466 291 A N 4.500 127.348 122.820 0.045 0.000 2.342 291 A HA 0.618 4.938 4.320 -0.000 0.000 0.323 291 A C -0.225 177.395 177.584 0.061 0.000 1.125 291 A CA -0.828 51.240 52.037 0.051 0.000 0.785 291 A CB 0.762 19.794 19.000 0.054 0.000 1.221 291 A HN 0.663 nan 8.150 nan 0.000 0.463 292 M N 1.575 121.210 119.600 0.059 0.000 2.716 292 M HA 0.949 5.428 4.480 -0.000 0.000 0.307 292 M C -0.087 176.257 176.300 0.074 0.000 1.223 292 M CA -0.547 54.795 55.300 0.071 0.000 0.871 292 M CB 2.343 34.978 32.600 0.059 0.000 1.739 292 M HN 0.986 nan 8.290 nan 0.000 0.475 293 G N 0.261 109.117 108.800 0.093 0.000 2.601 293 G HA2 0.620 4.580 3.960 -0.000 0.000 0.291 293 G HA3 0.620 4.580 3.960 -0.000 0.000 0.291 293 G C -1.698 173.276 174.900 0.123 0.000 1.456 293 G CA -0.402 44.752 45.100 0.089 0.000 0.804 293 G HN 1.031 nan 8.290 nan 0.000 0.499 294 T N -0.645 113.979 114.554 0.117 0.000 2.886 294 T HA 0.783 5.133 4.350 -0.000 0.000 0.292 294 T C -2.942 171.843 174.700 0.142 0.000 1.012 294 T CA -1.675 60.518 62.100 0.154 0.000 0.982 294 T CB 2.383 71.322 68.868 0.119 0.000 1.018 294 T HN 0.348 nan 8.240 nan 0.000 0.451 295 P HA 0.156 nan 4.420 nan 0.000 0.271 295 P C -0.580 176.842 177.300 0.203 0.000 1.233 295 P CA -0.547 62.669 63.100 0.193 0.000 0.789 295 P CB 0.362 32.188 31.700 0.211 0.000 0.951 296 W N 2.139 123.470 121.300 0.051 0.000 2.170 296 W HA 0.323 4.983 4.660 -0.000 0.000 0.342 296 W C -0.334 176.200 176.519 0.024 0.000 1.294 296 W CA 0.873 58.233 57.345 0.026 0.000 1.246 296 W CB 0.291 29.749 29.460 -0.003 0.000 1.156 296 W HN 0.507 nan 8.180 nan 0.000 0.572 297 T N 1.928 115.826 114.554 -1.093 0.000 2.816 297 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 297 T C -1.054 172.783 174.700 -1.439 0.000 1.230 297 T CA -1.184 60.212 62.100 -1.172 0.000 1.007 297 T CB 1.618 70.200 68.868 -0.478 0.000 1.289 297 T HN 0.568 nan 8.240 nan 0.000 0.508 298 E N 1.055 120.676 120.200 -0.966 0.000 2.313 298 E HA 0.542 4.892 4.350 -0.000 0.000 0.272 298 E C 0.164 176.600 176.600 -0.275 0.000 1.038 298 E CA -0.790 55.325 56.400 -0.476 0.000 0.863 298 E CB 1.152 30.712 29.700 -0.233 0.000 1.060 298 E HN 0.582 nan 8.360 nan 0.000 0.402 299 S N 0.000 115.615 115.700 -0.142 0.000 2.498 299 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 299 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 299 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517