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 1nar_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKPIFREYIG VKPNSTTLHD FPTEIINTET LEFHYILGFA IESYYESGKG DATA SEQUENCE TGTFEESWDV ELFGPEKVKN LKRRHPEVKV VISIGGRGVN TPFDPAEENV DATA SEQUENCE WVSNAKESLK LIIQKYSDDS GNLIDGIDIH YEHIRSDEPF ATLMGQLITE DATA SEQUENCE LKKDDDLNIN VVSIAPSENN SSHYQKLYNA KKDYINWVDY QFSNQQKPVS DATA SEQUENCE TDDAFVEIFK SLEKDYHPHK VLPGFSTDPL DTKHNKITRD IFIGGCTRLV DATA SEQUENCE QTFSLPGVFF WNANDSVIPK RDGDKPFIVE LTLQQLLAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.353 177.300 0.088 0.000 1.155 1 P CA 0.000 63.155 63.100 0.091 0.000 0.800 1 P CB 0.000 31.750 31.700 0.083 0.000 0.726 2 K N 1.423 121.871 120.400 0.081 0.000 2.494 2 K HA 0.294 4.613 4.320 -0.003 0.000 0.273 2 K C -2.258 174.379 176.600 0.062 0.000 0.970 2 K CA -0.613 55.716 56.287 0.069 0.000 0.963 2 K CB -0.754 31.784 32.500 0.064 0.000 0.913 2 K HN 0.151 nan 8.250 nan 0.000 0.502 3 P HA 0.017 nan 4.420 nan 0.000 0.269 3 P C -0.492 176.794 177.300 -0.022 0.000 1.209 3 P CA 0.050 63.164 63.100 0.024 0.000 0.776 3 P CB 0.424 32.151 31.700 0.046 0.000 0.876 4 I N 2.994 123.475 120.570 -0.148 0.000 2.396 4 I HA 0.286 4.455 4.170 -0.003 0.000 0.292 4 I C -0.055 175.937 176.117 -0.208 0.000 0.999 4 I CA -0.173 60.935 61.300 -0.321 0.000 1.310 4 I CB 0.048 37.582 38.000 -0.776 0.000 1.404 4 I HN 0.310 nan 8.210 nan 0.000 0.496 5 F N 6.852 126.584 119.950 -0.363 0.000 2.499 5 F HA 0.504 5.030 4.527 -0.002 0.000 0.333 5 F C -0.412 175.069 175.800 -0.532 0.000 1.138 5 F CA -0.572 57.258 58.000 -0.283 0.000 0.945 5 F CB 0.922 39.855 39.000 -0.112 0.000 1.181 5 F HN 0.399 nan 8.300 nan 0.000 0.435 6 R N 3.929 124.027 120.500 -0.669 0.000 2.621 6 R HA 0.530 4.869 4.340 -0.003 0.000 0.292 6 R C -1.505 174.579 176.300 -0.360 0.000 0.969 6 R CA -1.150 54.639 56.100 -0.518 0.000 0.887 6 R CB 2.396 32.471 30.300 -0.375 0.000 1.180 6 R HN 0.514 nan 8.270 nan 0.000 0.450 7 E N 1.814 121.844 120.200 -0.283 0.000 2.246 7 E HA 0.232 4.580 4.350 -0.003 0.000 0.266 7 E C -1.549 175.102 176.600 0.085 0.000 0.880 7 E CA -0.667 55.750 56.400 0.028 0.000 0.762 7 E CB 0.959 30.756 29.700 0.163 0.000 1.180 7 E HN 0.359 nan 8.360 nan 0.000 0.416 8 Y N 3.396 123.765 120.300 0.115 0.000 2.411 8 Y HA 0.372 4.921 4.550 -0.002 0.000 0.333 8 Y C 0.278 176.069 175.900 -0.182 0.000 1.186 8 Y CA 0.351 58.425 58.100 -0.043 0.000 1.381 8 Y CB 0.698 39.115 38.460 -0.072 0.000 1.273 8 Y HN 0.511 nan 8.280 nan 0.000 0.546 9 I N 0.676 121.140 120.570 -0.177 0.000 2.913 9 I HA 0.515 4.683 4.170 -0.003 0.000 0.302 9 I C 0.485 176.187 176.117 -0.692 0.000 1.246 9 I CA 0.008 61.014 61.300 -0.489 0.000 1.010 9 I CB 2.162 39.817 38.000 -0.574 0.000 1.259 9 I HN 0.654 nan 8.210 nan 0.000 0.434 10 G N 3.735 112.025 108.800 -0.851 0.000 2.225 10 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.254 10 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.254 10 G C 0.703 175.470 174.900 -0.223 0.000 0.988 10 G CA 0.633 45.396 45.100 -0.563 0.000 0.625 10 G HN 1.355 nan 8.290 nan 0.000 0.527 11 V N -2.190 117.494 119.914 -0.382 0.000 3.444 11 V HA 0.380 4.498 4.120 -0.003 0.000 0.271 11 V C 0.671 176.679 176.094 -0.144 0.000 1.188 11 V CA 1.548 63.631 62.300 -0.361 0.000 1.168 11 V CB -0.106 31.241 31.823 -0.795 0.000 0.810 11 V HN 0.246 nan 8.190 nan 0.000 0.500 12 K N 1.779 122.110 120.400 -0.115 0.000 2.606 12 K HA 0.409 4.727 4.320 -0.003 0.000 0.196 12 K C -2.109 174.523 176.600 0.054 0.000 1.048 12 K CA -1.976 54.302 56.287 -0.016 0.000 1.017 12 K CB 1.138 33.602 32.500 -0.059 0.000 1.413 12 K HN 0.257 nan 8.250 nan 0.000 0.568 13 P HA -0.102 nan 4.420 nan 0.000 0.228 13 P C 0.171 177.527 177.300 0.093 0.000 1.151 13 P CA 1.023 64.199 63.100 0.127 0.000 0.770 13 P CB 0.281 32.066 31.700 0.142 0.000 0.786 14 N N -1.070 117.674 118.700 0.073 0.000 2.325 14 N HA 0.014 4.752 4.740 -0.003 0.000 0.182 14 N C 0.572 176.109 175.510 0.044 0.000 1.088 14 N CA -0.186 52.897 53.050 0.054 0.000 0.879 14 N CB 0.134 38.650 38.487 0.048 0.000 0.983 14 N HN -0.011 nan 8.380 nan 0.000 0.471 15 S N 0.475 116.202 115.700 0.046 0.000 2.564 15 S HA 0.084 4.553 4.470 -0.003 0.000 0.278 15 S C 1.045 175.672 174.600 0.044 0.000 1.333 15 S CA -0.272 57.948 58.200 0.034 0.000 1.048 15 S CB 0.619 63.831 63.200 0.019 0.000 0.900 15 S HN 0.343 nan 8.310 nan 0.000 0.505 16 T N 0.194 114.767 114.554 0.033 0.000 3.182 16 T HA 0.116 4.464 4.350 -0.003 0.000 0.277 16 T C 1.426 176.151 174.700 0.041 0.000 1.013 16 T CA 0.225 62.346 62.100 0.035 0.000 0.900 16 T CB -0.367 68.517 68.868 0.027 0.000 1.098 16 T HN 0.681 nan 8.240 nan 0.000 0.543 17 T N 0.502 115.075 114.554 0.031 0.000 3.035 17 T HA 0.283 4.631 4.350 -0.003 0.000 0.268 17 T C 0.519 175.236 174.700 0.028 0.000 1.109 17 T CA 0.159 62.272 62.100 0.021 0.000 1.119 17 T CB -0.340 68.520 68.868 -0.013 0.000 0.900 17 T HN 0.431 nan 8.240 nan 0.000 0.503 18 L N 1.193 122.437 121.223 0.034 0.000 2.370 18 L HA 0.528 4.867 4.340 -0.003 0.000 0.266 18 L C 0.201 176.996 176.870 -0.124 0.000 1.002 18 L CA -1.267 53.551 54.840 -0.036 0.000 0.818 18 L CB 2.051 44.160 42.059 0.082 0.000 1.325 18 L HN 0.309 nan 8.230 nan 0.000 0.418 19 H N -2.544 116.511 119.070 -0.025 0.000 2.785 19 H HA 0.529 5.084 4.556 -0.003 0.000 0.268 19 H C -0.768 174.451 175.328 -0.181 0.000 1.153 19 H CA -0.570 55.399 56.048 -0.132 0.000 1.111 19 H CB 0.562 30.271 29.762 -0.088 0.000 1.633 19 H HN 0.440 nan 8.280 nan 0.000 0.576 20 D N -0.177 120.007 120.400 -0.359 0.000 2.769 20 D HA 0.118 4.756 4.640 -0.003 0.000 0.309 20 D C -1.364 174.923 176.300 -0.022 0.000 1.315 20 D CA -0.934 52.974 54.000 -0.154 0.000 0.780 20 D CB 0.707 41.517 40.800 0.015 0.000 1.312 20 D HN -0.019 nan 8.370 nan 0.000 0.437 21 F N 1.642 121.631 119.950 0.065 0.000 2.504 21 F HA 0.310 4.835 4.527 -0.003 0.000 0.369 21 F C -1.270 174.510 175.800 -0.033 0.000 1.082 21 F CA -0.815 57.127 58.000 -0.096 0.000 1.216 21 F CB 0.288 39.125 39.000 -0.272 0.000 1.108 21 F HN -0.087 nan 8.300 nan 0.000 0.554 22 P HA 0.034 nan 4.420 nan 0.000 0.268 22 P C 0.623 177.932 177.300 0.016 0.000 1.205 22 P CA -0.018 63.129 63.100 0.078 0.000 0.771 22 P CB 0.701 32.417 31.700 0.027 0.000 0.858 23 T N -2.135 112.378 114.554 -0.067 0.000 3.022 23 T HA 0.088 4.436 4.350 -0.003 0.000 0.250 23 T C 1.307 175.854 174.700 -0.255 0.000 1.060 23 T CA 0.152 62.142 62.100 -0.183 0.000 1.013 23 T CB -0.400 68.425 68.868 -0.070 0.000 0.982 23 T HN 0.211 nan 8.240 nan 0.000 0.508 24 E N 1.384 121.446 120.200 -0.230 0.000 2.209 24 E HA -0.036 4.312 4.350 -0.003 0.000 0.196 24 E C 1.785 178.168 176.600 -0.362 0.000 0.993 24 E CA 1.530 57.785 56.400 -0.241 0.000 0.819 24 E CB -0.324 29.254 29.700 -0.203 0.000 0.745 24 E HN 0.863 nan 8.360 nan 0.000 0.477 25 I N -2.114 118.144 120.570 -0.522 0.000 3.956 25 I HA 0.190 4.359 4.170 -0.003 0.000 0.333 25 I C 0.299 175.992 176.117 -0.708 0.000 1.302 25 I CA -0.273 60.706 61.300 -0.536 0.000 1.122 25 I CB 0.302 38.009 38.000 -0.490 0.000 1.013 25 I HN -0.166 nan 8.210 nan 0.000 0.405 26 I N 3.820 123.899 120.570 -0.818 0.000 2.436 26 I HA 0.102 4.271 4.170 -0.003 0.000 0.289 26 I C -0.217 175.509 176.117 -0.652 0.000 1.083 26 I CA 0.319 60.934 61.300 -1.142 0.000 1.372 26 I CB 0.040 37.411 38.000 -1.048 0.000 1.408 26 I HN 0.269 nan 8.210 nan 0.000 0.516 27 N N 4.863 123.226 118.700 -0.561 0.000 2.519 27 N HA 0.202 4.941 4.740 -0.003 0.000 0.286 27 N C 0.120 175.558 175.510 -0.121 0.000 1.079 27 N CA -0.589 52.306 53.050 -0.258 0.000 0.878 27 N CB 1.489 39.842 38.487 -0.223 0.000 1.375 27 N HN 0.577 nan 8.380 nan 0.000 0.514 28 T N -0.566 113.943 114.554 -0.075 0.000 3.044 28 T HA 0.164 4.513 4.350 -0.003 0.000 0.260 28 T C 1.002 175.709 174.700 0.013 0.000 1.019 28 T CA -0.006 62.098 62.100 0.007 0.000 0.921 28 T CB 0.278 69.166 68.868 0.033 0.000 1.053 28 T HN 0.545 nan 8.240 nan 0.000 0.533 29 E N 1.346 121.540 120.200 -0.010 0.000 2.060 29 E HA -0.082 4.266 4.350 -0.003 0.000 0.189 29 E C 1.987 178.590 176.600 0.004 0.000 0.974 29 E CA 1.157 57.555 56.400 -0.003 0.000 0.808 29 E CB 0.048 29.741 29.700 -0.012 0.000 0.768 29 E HN 0.405 nan 8.360 nan 0.000 0.453 30 T N -0.583 113.968 114.554 -0.005 0.000 3.040 30 T HA 0.256 4.605 4.350 -0.003 0.000 0.250 30 T C 0.299 175.010 174.700 0.019 0.000 1.058 30 T CA -0.214 61.889 62.100 0.004 0.000 0.988 30 T CB 0.162 69.024 68.868 -0.010 0.000 0.993 30 T HN -0.017 nan 8.240 nan 0.000 0.519 31 L N 0.825 122.065 121.223 0.028 0.000 2.327 31 L HA 0.605 4.944 4.340 -0.003 0.000 0.258 31 L C -0.580 176.346 176.870 0.093 0.000 1.024 31 L CA -1.211 53.665 54.840 0.060 0.000 0.825 31 L CB 2.246 44.347 42.059 0.070 0.000 1.386 31 L HN -0.024 nan 8.230 nan 0.000 0.417 32 E N 1.168 121.425 120.200 0.096 0.000 2.055 32 E HA 0.287 4.635 4.350 -0.003 0.000 0.274 32 E C -1.688 175.001 176.600 0.148 0.000 0.949 32 E CA -0.507 55.970 56.400 0.130 0.000 0.775 32 E CB 0.857 30.623 29.700 0.109 0.000 1.097 32 E HN 0.365 nan 8.360 nan 0.000 0.404 33 F N 4.869 124.869 119.950 0.084 0.000 2.415 33 F HA 0.329 4.854 4.527 -0.002 0.000 0.348 33 F C -0.648 175.262 175.800 0.182 0.000 1.119 33 F CA -0.283 57.753 58.000 0.061 0.000 1.069 33 F CB 0.735 39.684 39.000 -0.085 0.000 1.124 33 F HN 0.511 nan 8.300 nan 0.000 0.472 34 H N 5.181 123.876 119.070 -0.625 0.000 2.529 34 H HA 0.257 4.812 4.556 -0.003 0.000 0.348 34 H C -1.437 173.558 175.328 -0.555 0.000 1.079 34 H CA -1.023 54.781 56.048 -0.408 0.000 1.198 34 H CB 1.627 31.218 29.762 -0.284 0.000 1.521 34 H HN 0.469 nan 8.280 nan 0.000 0.514 35 Y N 2.390 122.661 120.300 -0.049 0.000 2.326 35 Y HA 0.242 4.790 4.550 -0.003 0.000 0.337 35 Y C 0.192 176.000 175.900 -0.152 0.000 1.023 35 Y CA -0.685 57.390 58.100 -0.042 0.000 1.143 35 Y CB 0.712 39.225 38.460 0.087 0.000 1.183 35 Y HN 0.448 nan 8.280 nan 0.000 0.485 36 I N 6.116 126.650 120.570 -0.059 0.000 2.307 36 I HA 0.137 4.306 4.170 -0.003 0.000 0.287 36 I C -0.787 175.182 176.117 -0.247 0.000 1.054 36 I CA -0.720 60.428 61.300 -0.253 0.000 1.218 36 I CB 0.656 38.273 38.000 -0.638 0.000 1.398 36 I HN 0.309 nan 8.210 nan 0.000 0.475 37 L N 7.220 128.262 121.223 -0.302 0.000 2.278 37 L HA 0.764 5.103 4.340 -0.003 0.000 0.287 37 L C 0.255 176.759 176.870 -0.609 0.000 1.072 37 L CA 0.597 55.102 54.840 -0.557 0.000 0.819 37 L CB 0.526 42.169 42.059 -0.695 0.000 1.176 37 L HN 0.619 nan 8.230 nan 0.000 0.435 38 G N 3.285 111.755 108.800 -0.551 0.000 2.687 38 G HA2 0.507 4.465 3.960 -0.003 0.000 0.291 38 G HA3 0.507 4.465 3.960 -0.003 0.000 0.291 38 G C -1.772 173.090 174.900 -0.063 0.000 1.420 38 G CA -0.660 44.259 45.100 -0.302 0.000 0.796 38 G HN 0.261 nan 8.290 nan 0.000 0.485 39 F N 0.907 121.125 119.950 0.447 0.000 2.415 39 F HA 0.658 5.184 4.527 -0.002 0.000 0.348 39 F C 0.815 176.920 175.800 0.510 0.000 1.119 39 F CA -0.801 57.435 58.000 0.395 0.000 1.069 39 F CB 2.082 41.224 39.000 0.237 0.000 1.124 39 F HN 0.552 nan 8.300 nan 0.000 0.472 40 A N 5.438 128.673 122.820 0.691 0.000 2.276 40 A HA 0.696 5.015 4.320 -0.003 0.000 0.300 40 A C -0.448 177.452 177.584 0.528 0.000 1.235 40 A CA -0.353 51.975 52.037 0.485 0.000 0.867 40 A CB -0.009 19.198 19.000 0.343 0.000 1.137 40 A HN 0.799 nan 8.150 nan 0.000 0.527 41 I N 1.896 122.732 120.570 0.444 0.000 2.603 41 I HA 0.272 4.441 4.170 -0.003 0.000 0.300 41 I C 0.082 176.285 176.117 0.144 0.000 1.017 41 I CA -0.540 60.969 61.300 0.349 0.000 1.098 41 I CB 2.157 40.312 38.000 0.258 0.000 1.279 41 I HN 0.799 nan 8.210 nan 0.000 0.437 42 E N 3.456 123.561 120.200 -0.157 0.000 2.345 42 E HA 0.310 4.659 4.350 -0.003 0.000 0.259 42 E C -0.525 175.826 176.600 -0.414 0.000 1.117 42 E CA -0.728 55.305 56.400 -0.613 0.000 0.913 42 E CB 0.747 29.891 29.700 -0.926 0.000 1.057 42 E HN 0.551 nan 8.360 nan 0.000 0.432 43 S N 0.523 115.942 115.700 -0.469 0.000 2.610 43 S HA 0.368 4.837 4.470 -0.003 0.000 0.273 43 S C -0.943 173.320 174.600 -0.562 0.000 1.274 43 S CA -0.701 57.314 58.200 -0.308 0.000 1.023 43 S CB 0.333 63.397 63.200 -0.226 0.000 0.962 43 S HN 0.423 nan 8.310 nan 0.000 0.523 44 Y N 0.073 120.261 120.300 -0.187 0.000 2.485 44 Y HA 0.515 5.064 4.550 -0.002 0.000 0.345 44 Y C -0.166 175.634 175.900 -0.166 0.000 0.998 44 Y CA -0.972 57.017 58.100 -0.184 0.000 1.059 44 Y CB 1.005 39.426 38.460 -0.065 0.000 1.234 44 Y HN 0.653 nan 8.280 nan 0.000 0.461 45 Y N 0.820 121.194 120.300 0.123 0.000 2.260 45 Y HA 0.027 4.575 4.550 -0.003 0.000 0.339 45 Y C 1.751 177.697 175.900 0.077 0.000 1.317 45 Y CA -0.600 57.541 58.100 0.068 0.000 1.514 45 Y CB 0.571 39.054 38.460 0.038 0.000 1.382 45 Y HN 0.666 nan 8.280 nan 0.000 0.581 46 E N -1.160 119.180 120.200 0.233 0.000 2.265 46 E HA -0.148 4.200 4.350 -0.003 0.000 0.196 46 E C 1.441 178.100 176.600 0.098 0.000 0.996 46 E CA 1.356 57.831 56.400 0.124 0.000 0.832 46 E CB -0.322 29.426 29.700 0.080 0.000 0.756 46 E HN 0.534 nan 8.360 nan 0.000 0.491 47 S N 0.069 115.842 115.700 0.121 0.000 2.607 47 S HA 0.177 4.645 4.470 -0.003 0.000 0.224 47 S C 1.699 176.349 174.600 0.083 0.000 0.969 47 S CA 0.213 58.462 58.200 0.082 0.000 0.927 47 S CB -0.007 63.239 63.200 0.077 0.000 0.772 47 S HN 0.572 nan 8.310 nan 0.000 0.533 48 G N 0.923 109.790 108.800 0.113 0.000 2.143 48 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.249 48 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.249 48 G C -0.119 174.895 174.900 0.189 0.000 0.981 48 G CA 0.195 45.341 45.100 0.077 0.000 0.665 48 G HN 0.584 nan 8.290 nan 0.000 0.528 49 K N 0.529 121.082 120.400 0.255 0.000 2.143 49 K HA 0.535 4.853 4.320 -0.003 0.000 0.272 49 K C 0.875 177.614 176.600 0.232 0.000 1.001 49 K CA -0.087 56.345 56.287 0.242 0.000 0.915 49 K CB 1.495 34.105 32.500 0.184 0.000 1.047 49 K HN 0.240 nan 8.250 nan 0.000 0.458 50 G N 0.465 109.302 108.800 0.061 0.000 2.432 50 G HA2 0.059 4.018 3.960 -0.003 0.000 0.257 50 G HA3 0.059 4.018 3.960 -0.003 0.000 0.257 50 G C 1.022 175.783 174.900 -0.232 0.000 1.238 50 G CA -0.435 44.453 45.100 -0.353 0.000 0.838 50 G HN 0.699 nan 8.290 nan 0.000 0.547 51 T N -1.113 113.142 114.554 -0.498 0.000 3.014 51 T HA 0.266 4.614 4.350 -0.003 0.000 0.263 51 T C 1.929 176.422 174.700 -0.346 0.000 1.078 51 T CA 1.181 63.025 62.100 -0.427 0.000 1.135 51 T CB 0.014 68.508 68.868 -0.622 0.000 0.895 51 T HN 1.990 nan 8.240 nan 0.000 0.480 52 G N 0.674 109.122 108.800 -0.587 0.000 2.175 52 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.244 52 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.244 52 G C 0.215 174.643 174.900 -0.787 0.000 0.982 52 G CA 0.123 44.540 45.100 -1.138 0.000 0.641 52 G HN 0.710 nan 8.290 nan 0.000 0.527 53 T N 2.009 116.209 114.554 -0.590 0.000 2.794 53 T HA 0.559 4.908 4.350 -0.003 0.000 0.304 53 T C -0.047 174.427 174.700 -0.376 0.000 0.973 53 T CA -0.076 61.810 62.100 -0.357 0.000 0.972 53 T CB 0.188 68.913 68.868 -0.239 0.000 0.952 53 T HN 0.216 nan 8.240 nan 0.000 0.509 54 F N 2.227 122.102 119.950 -0.125 0.000 2.375 54 F HA 0.427 4.952 4.527 -0.003 0.000 0.333 54 F C 1.186 176.962 175.800 -0.040 0.000 1.104 54 F CA -0.580 57.389 58.000 -0.053 0.000 1.149 54 F CB 0.924 39.922 39.000 -0.003 0.000 1.190 54 F HN 0.390 nan 8.300 nan 0.000 0.533 55 E N 0.802 121.100 120.200 0.162 0.000 2.317 55 E HA 0.255 4.604 4.350 -0.003 0.000 0.270 55 E C -1.264 175.327 176.600 -0.015 0.000 0.885 55 E CA -1.095 55.334 56.400 0.047 0.000 0.760 55 E CB 2.096 31.792 29.700 -0.006 0.000 1.227 55 E HN 0.486 nan 8.360 nan 0.000 0.434 56 E N 0.484 120.557 120.200 -0.212 0.000 2.376 56 E HA 0.016 4.364 4.350 -0.003 0.000 0.266 56 E C 0.462 176.805 176.600 -0.427 0.000 1.009 56 E CA 0.201 56.211 56.400 -0.649 0.000 0.902 56 E CB 0.610 29.627 29.700 -1.138 0.000 0.972 56 E HN 0.423 nan 8.360 nan 0.000 0.439 57 S N 1.751 117.312 115.700 -0.231 0.000 2.603 57 S HA 0.117 4.586 4.470 -0.003 0.000 0.232 57 S C -0.145 174.529 174.600 0.124 0.000 1.016 57 S CA -0.898 57.311 58.200 0.015 0.000 0.976 57 S CB -0.336 62.973 63.200 0.181 0.000 0.921 57 S HN 0.549 nan 8.310 nan 0.000 0.516 58 W N 1.276 122.659 121.300 0.138 0.000 2.213 58 W HA 0.686 5.345 4.660 -0.003 0.000 0.356 58 W C -0.252 176.363 176.519 0.161 0.000 1.273 58 W CA -1.051 56.375 57.345 0.136 0.000 1.391 58 W CB 0.003 29.530 29.460 0.113 0.000 1.187 58 W HN -0.113 nan 8.180 nan 0.000 0.649 59 D N 1.379 122.057 120.400 0.465 0.000 2.338 59 D HA -0.042 4.596 4.640 -0.003 0.000 0.255 59 D C 1.186 177.649 176.300 0.273 0.000 1.237 59 D CA -0.068 54.075 54.000 0.238 0.000 0.883 59 D CB 1.522 42.402 40.800 0.133 0.000 1.087 59 D HN 0.498 nan 8.370 nan 0.000 0.485 60 V N 1.914 121.912 119.914 0.141 0.000 3.217 60 V HA -0.005 4.113 4.120 -0.003 0.000 0.264 60 V C 1.597 177.749 176.094 0.096 0.000 1.135 60 V CA 0.728 63.137 62.300 0.181 0.000 1.142 60 V CB -0.058 31.815 31.823 0.084 0.000 0.754 60 V HN 0.285 nan 8.190 nan 0.000 0.484 61 E N 1.007 121.215 120.200 0.014 0.000 2.076 61 E HA 0.051 4.399 4.350 -0.003 0.000 0.190 61 E C 2.082 178.616 176.600 -0.110 0.000 0.979 61 E CA 1.487 57.867 56.400 -0.033 0.000 0.807 61 E CB -0.082 29.592 29.700 -0.044 0.000 0.761 61 E HN 0.657 nan 8.360 nan 0.000 0.454 62 L N -1.133 119.925 121.223 -0.275 0.000 2.162 62 L HA 0.021 4.359 4.340 -0.003 0.000 0.205 62 L C 0.962 177.331 176.870 -0.836 0.000 1.086 62 L CA 0.652 55.084 54.840 -0.680 0.000 0.778 62 L CB -0.030 41.334 42.059 -1.159 0.000 0.928 62 L HN 0.014 nan 8.230 nan 0.000 0.446 63 F N -0.342 119.622 119.950 0.025 0.000 2.814 63 F HA 0.400 4.926 4.527 -0.002 0.000 0.326 63 F C 1.144 177.178 175.800 0.390 0.000 1.159 63 F CA -0.911 57.084 58.000 -0.008 0.000 1.234 63 F CB -0.508 38.316 39.000 -0.294 0.000 1.016 63 F HN -0.173 nan 8.300 nan 0.000 0.510 64 G N 0.982 110.058 108.800 0.461 0.000 2.535 64 G HA2 0.282 4.241 3.960 -0.003 0.000 0.282 64 G HA3 0.282 4.241 3.960 -0.003 0.000 0.282 64 G C -1.559 173.549 174.900 0.347 0.000 1.350 64 G CA -1.044 44.344 45.100 0.480 0.000 1.039 64 G HN -0.071 nan 8.290 nan 0.000 0.509 65 P HA -0.117 nan 4.420 nan 0.000 0.216 65 P C 1.658 178.964 177.300 0.009 0.000 1.153 65 P CA 1.158 64.107 63.100 -0.253 0.000 0.858 65 P CB 0.238 31.661 31.700 -0.462 0.000 0.789 66 E N -0.363 119.858 120.200 0.034 0.000 2.106 66 E HA -0.139 4.209 4.350 -0.003 0.000 0.192 66 E C 1.842 178.513 176.600 0.117 0.000 0.984 66 E CA 1.015 57.450 56.400 0.058 0.000 0.806 66 E CB -0.442 29.281 29.700 0.037 0.000 0.750 66 E HN 0.296 nan 8.360 nan 0.000 0.458 67 K N 0.499 121.014 120.400 0.192 0.000 2.103 67 K HA -0.020 4.299 4.320 -0.003 0.000 0.204 67 K C 2.266 179.057 176.600 0.319 0.000 1.052 67 K CA 0.479 56.941 56.287 0.293 0.000 0.945 67 K CB -0.384 32.330 32.500 0.358 0.000 0.722 67 K HN 0.033 nan 8.250 nan 0.000 0.443 68 V N 1.957 122.060 119.914 0.316 0.000 2.358 68 V HA -0.226 3.893 4.120 -0.003 0.000 0.246 68 V C 2.243 178.379 176.094 0.071 0.000 1.047 68 V CA 1.613 63.995 62.300 0.137 0.000 1.035 68 V CB -0.410 31.598 31.823 0.308 0.000 0.658 68 V HN 0.310 nan 8.190 nan 0.000 0.452 69 K N 0.343 120.801 120.400 0.097 0.000 2.020 69 K HA -0.213 4.106 4.320 -0.003 0.000 0.212 69 K C 2.090 178.718 176.600 0.047 0.000 1.050 69 K CA 1.879 58.203 56.287 0.061 0.000 0.929 69 K CB -0.384 32.145 32.500 0.048 0.000 0.714 69 K HN 0.423 nan 8.250 nan 0.000 0.443 70 N N 1.276 120.014 118.700 0.064 0.000 2.069 70 N HA -0.177 4.562 4.740 -0.003 0.000 0.191 70 N C 1.807 177.353 175.510 0.060 0.000 1.031 70 N CA 0.935 54.024 53.050 0.064 0.000 0.852 70 N CB -0.509 38.032 38.487 0.090 0.000 1.018 70 N HN 0.070 nan 8.380 nan 0.000 0.423 71 L N 1.581 122.831 121.223 0.045 0.000 2.013 71 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 71 L C 1.761 178.666 176.870 0.058 0.000 1.073 71 L CA 1.860 56.715 54.840 0.026 0.000 0.753 71 L CB -0.351 41.557 42.059 -0.252 0.000 0.890 71 L HN -0.021 nan 8.230 nan 0.000 0.432 72 K N -0.383 120.022 120.400 0.010 0.000 2.217 72 K HA -0.085 4.233 4.320 -0.003 0.000 0.202 72 K C 2.281 178.890 176.600 0.015 0.000 1.051 72 K CA 1.076 57.375 56.287 0.020 0.000 0.952 72 K CB -0.176 32.332 32.500 0.014 0.000 0.736 72 K HN 0.369 nan 8.250 nan 0.000 0.453 73 R N 0.507 121.012 120.500 0.009 0.000 2.075 73 R HA 0.004 4.343 4.340 -0.003 0.000 0.232 73 R C 2.401 178.670 176.300 -0.053 0.000 1.126 73 R CA 1.219 57.312 56.100 -0.011 0.000 0.963 73 R CB 0.006 30.304 30.300 -0.002 0.000 0.858 73 R HN 0.090 nan 8.270 nan 0.000 0.435 74 R N -1.108 119.344 120.500 -0.080 0.000 2.119 74 R HA 0.009 4.347 4.340 -0.003 0.000 0.222 74 R C 0.129 176.122 176.300 -0.511 0.000 1.088 74 R CA 0.955 56.900 56.100 -0.258 0.000 0.984 74 R CB 0.196 30.348 30.300 -0.246 0.000 0.884 74 R HN 0.316 nan 8.270 nan 0.000 0.447 75 H N -0.622 118.432 119.070 -0.028 0.000 2.429 75 H HA 0.166 4.721 4.556 -0.002 0.000 0.231 75 H C -1.991 173.324 175.328 -0.022 0.000 1.416 75 H CA -1.588 54.439 56.048 -0.036 0.000 1.443 75 H CB 1.180 30.905 29.762 -0.061 0.000 1.591 75 H HN -0.002 nan 8.280 nan 0.000 0.507 76 P HA -0.183 nan 4.420 nan 0.000 0.219 76 P C 0.725 178.053 177.300 0.048 0.000 1.146 76 P CA 1.212 64.333 63.100 0.034 0.000 0.808 76 P CB 0.559 32.266 31.700 0.012 0.000 0.779 77 E N -0.616 119.620 120.200 0.061 0.000 2.427 77 E HA 0.034 4.383 4.350 -0.003 0.000 0.196 77 E C 0.426 177.080 176.600 0.090 0.000 1.028 77 E CA -0.062 56.379 56.400 0.068 0.000 0.864 77 E CB -0.039 29.700 29.700 0.065 0.000 0.813 77 E HN 0.079 nan 8.360 nan 0.000 0.514 78 V N 2.505 122.479 119.914 0.100 0.000 2.637 78 V HA -0.013 4.105 4.120 -0.003 0.000 0.296 78 V C 0.374 176.509 176.094 0.069 0.000 1.046 78 V CA 0.328 62.710 62.300 0.136 0.000 1.066 78 V CB 0.892 32.788 31.823 0.121 0.000 0.968 78 V HN 0.070 nan 8.190 nan 0.000 0.483 79 K N 3.664 124.075 120.400 0.019 0.000 2.138 79 K HA 0.648 4.967 4.320 -0.003 0.000 0.263 79 K C -1.159 175.374 176.600 -0.111 0.000 0.965 79 K CA -0.629 55.572 56.287 -0.142 0.000 0.868 79 K CB 2.044 34.267 32.500 -0.462 0.000 1.083 79 K HN 0.410 nan 8.250 nan 0.000 0.443 80 V N 3.472 123.328 119.914 -0.097 0.000 2.409 80 V HA 0.301 4.420 4.120 -0.003 0.000 0.291 80 V C -0.320 175.705 176.094 -0.115 0.000 1.020 80 V CA -0.866 61.386 62.300 -0.079 0.000 0.848 80 V CB 1.465 33.239 31.823 -0.082 0.000 0.990 80 V HN 0.611 nan 8.190 nan 0.000 0.430 81 V N 3.734 123.574 119.914 -0.123 0.000 2.864 81 V HA 0.713 4.832 4.120 -0.003 0.000 0.314 81 V C -0.558 175.449 176.094 -0.144 0.000 1.073 81 V CA -0.805 61.428 62.300 -0.111 0.000 0.956 81 V CB 2.111 33.889 31.823 -0.075 0.000 1.023 81 V HN 0.653 nan 8.190 nan 0.000 0.435 82 I N 3.099 123.602 120.570 -0.113 0.000 2.359 82 I HA 0.485 4.653 4.170 -0.003 0.000 0.294 82 I C 0.375 176.495 176.117 0.005 0.000 0.987 82 I CA -0.029 61.203 61.300 -0.114 0.000 1.225 82 I CB 1.887 39.852 38.000 -0.059 0.000 1.366 82 I HN 0.849 nan 8.210 nan 0.000 0.466 83 S N 7.259 122.999 115.700 0.066 0.000 2.462 83 S HA 0.665 5.133 4.470 -0.003 0.000 0.294 83 S C -0.502 174.336 174.600 0.395 0.000 1.144 83 S CA -0.716 57.643 58.200 0.265 0.000 1.088 83 S CB 0.609 64.033 63.200 0.373 0.000 1.009 83 S HN 0.475 nan 8.310 nan 0.000 0.484 84 I N 2.032 122.797 120.570 0.324 0.000 2.562 84 I HA 0.948 5.116 4.170 -0.003 0.000 0.301 84 I C 0.647 176.810 176.117 0.076 0.000 1.003 84 I CA -0.272 61.156 61.300 0.215 0.000 1.127 84 I CB 1.483 39.435 38.000 -0.078 0.000 1.304 84 I HN 0.849 nan 8.210 nan 0.000 0.446 85 G N 3.383 112.089 108.800 -0.157 0.000 2.344 85 G HA2 0.386 4.344 3.960 -0.003 0.000 0.215 85 G HA3 0.386 4.344 3.960 -0.003 0.000 0.215 85 G C 0.152 174.663 174.900 -0.648 0.000 1.293 85 G CA 0.044 44.578 45.100 -0.942 0.000 1.305 85 G HN 2.220 nan 8.290 nan 0.000 0.484 86 G N -1.358 106.862 108.800 -0.966 0.000 2.326 86 G HA2 0.482 4.441 3.960 -0.003 0.000 0.413 86 G HA3 0.482 4.441 3.960 -0.003 0.000 0.413 86 G C -0.041 174.516 174.900 -0.572 0.000 1.444 86 G CA 0.531 44.925 45.100 -1.177 0.000 1.002 86 G HN 0.880 nan 8.290 nan 0.000 0.649 87 R N -0.219 120.072 120.500 -0.350 0.000 2.237 87 R HA 0.222 4.561 4.340 -0.003 0.000 0.195 87 R C 1.759 178.114 176.300 0.093 0.000 0.956 87 R CA 0.494 56.559 56.100 -0.057 0.000 1.029 87 R CB 0.418 30.696 30.300 -0.037 0.000 0.972 87 R HN 0.753 nan 8.270 nan 0.000 0.493 88 G N 0.381 109.218 108.800 0.062 0.000 2.636 88 G HA2 0.119 4.077 3.960 -0.003 0.000 0.246 88 G HA3 0.119 4.077 3.960 -0.003 0.000 0.246 88 G C 1.091 176.006 174.900 0.025 0.000 1.216 88 G CA -0.155 44.979 45.100 0.057 0.000 0.854 88 G HN 0.078 nan 8.290 nan 0.000 0.572 89 V N -0.895 118.927 119.914 -0.153 0.000 2.970 89 V HA -0.090 4.028 4.120 -0.003 0.000 0.260 89 V C 1.843 177.797 176.094 -0.233 0.000 1.100 89 V CA 1.767 63.831 62.300 -0.394 0.000 1.122 89 V CB -1.084 30.491 31.823 -0.413 0.000 0.721 89 V HN 0.825 nan 8.190 nan 0.000 0.483 90 N N 1.591 120.187 118.700 -0.174 0.000 2.461 90 N HA -0.035 4.704 4.740 -0.003 0.000 0.188 90 N C 0.733 176.040 175.510 -0.338 0.000 1.134 90 N CA 0.812 53.729 53.050 -0.223 0.000 0.878 90 N CB -0.119 38.283 38.487 -0.142 0.000 0.972 90 N HN 0.648 nan 8.380 nan 0.000 0.456 91 T N -2.205 112.239 114.554 -0.183 0.000 3.630 91 T HA 0.357 4.706 4.350 -0.003 0.000 0.238 91 T C -2.889 171.944 174.700 0.221 0.000 1.195 91 T CA -1.758 60.312 62.100 -0.049 0.000 1.433 91 T CB 0.890 69.819 68.868 0.100 0.000 0.940 91 T HN -0.032 nan 8.240 nan 0.000 0.641 92 P HA 0.373 nan 4.420 nan 0.000 0.276 92 P C -0.727 176.829 177.300 0.427 0.000 1.261 92 P CA -0.744 62.526 63.100 0.283 0.000 0.800 92 P CB 0.829 32.581 31.700 0.086 0.000 1.066 93 F N 1.580 121.569 119.950 0.065 0.000 2.390 93 F HA 0.389 4.914 4.527 -0.004 0.000 0.361 93 F C -0.317 175.383 175.800 -0.167 0.000 1.124 93 F CA 0.173 57.988 58.000 -0.309 0.000 1.149 93 F CB 0.125 38.691 39.000 -0.723 0.000 1.160 93 F HN 0.130 nan 8.300 nan 0.000 0.501 94 D N 8.440 128.456 120.400 -0.640 0.000 2.668 94 D HA 0.175 4.814 4.640 -0.003 0.000 0.234 94 D C -3.045 172.982 176.300 -0.456 0.000 1.349 94 D CA -1.320 52.420 54.000 -0.433 0.000 0.889 94 D CB 1.099 41.828 40.800 -0.118 0.000 1.520 94 D HN 0.129 nan 8.370 nan 0.000 0.521 95 P HA 0.213 nan 4.420 nan 0.000 0.271 95 P C 0.592 177.805 177.300 -0.145 0.000 1.216 95 P CA -0.217 62.584 63.100 -0.498 0.000 0.771 95 P CB 1.518 32.728 31.700 -0.815 0.000 0.864 96 A N 3.768 126.614 122.820 0.043 0.000 1.929 96 A HA -0.084 4.235 4.320 -0.003 0.000 0.216 96 A C 0.736 178.366 177.584 0.076 0.000 1.176 96 A CA 1.244 53.352 52.037 0.119 0.000 0.628 96 A CB -0.382 18.823 19.000 0.342 0.000 0.816 96 A HN 0.658 nan 8.150 nan 0.000 0.444 97 E N -0.826 119.438 120.200 0.106 0.000 2.316 97 E HA 0.244 4.592 4.350 -0.003 0.000 0.254 97 E C -0.519 176.142 176.600 0.101 0.000 0.902 97 E CA -0.261 56.190 56.400 0.085 0.000 0.801 97 E CB 1.414 31.176 29.700 0.104 0.000 1.270 97 E HN 0.436 nan 8.360 nan 0.000 0.414 98 E N 1.483 121.715 120.200 0.054 0.000 2.153 98 E HA -0.150 4.199 4.350 -0.003 0.000 0.194 98 E C 0.876 177.539 176.600 0.105 0.000 0.988 98 E CA 0.796 57.231 56.400 0.058 0.000 0.811 98 E CB 0.129 29.838 29.700 0.015 0.000 0.746 98 E HN 0.357 nan 8.360 nan 0.000 0.466 99 N N 0.424 119.177 118.700 0.088 0.000 2.336 99 N HA -0.037 4.702 4.740 -0.003 0.000 0.189 99 N C 1.378 176.947 175.510 0.099 0.000 1.113 99 N CA 0.458 53.559 53.050 0.084 0.000 0.858 99 N CB 1.418 39.937 38.487 0.052 0.000 0.970 99 N HN 0.120 nan 8.380 nan 0.000 0.471 100 V N -2.815 117.174 119.914 0.126 0.000 3.562 100 V HA 0.188 4.307 4.120 -0.003 0.000 0.270 100 V C 1.713 177.888 176.094 0.135 0.000 1.418 100 V CA -0.234 62.128 62.300 0.103 0.000 1.033 100 V CB -0.304 31.562 31.823 0.073 0.000 0.820 100 V HN 0.156 nan 8.190 nan 0.000 0.441 101 W N 1.403 122.709 121.300 0.011 0.000 2.317 101 W HA -0.212 4.447 4.660 -0.001 0.000 0.318 101 W C 2.137 178.688 176.519 0.053 0.000 1.227 101 W CA 3.562 60.911 57.345 0.008 0.000 1.269 101 W CB -0.321 29.131 29.460 -0.014 0.000 1.155 101 W HN 0.180 nan 8.180 nan 0.000 0.484 102 V N 0.703 120.826 119.914 0.348 0.000 2.332 102 V HA -0.365 3.754 4.120 -0.003 0.000 0.248 102 V C 2.546 178.649 176.094 0.016 0.000 1.055 102 V CA 2.384 64.807 62.300 0.205 0.000 1.038 102 V CB -1.605 30.358 31.823 0.234 0.000 0.651 102 V HN 0.430 nan 8.190 nan 0.000 0.450 103 S N 0.082 115.793 115.700 0.018 0.000 2.383 103 S HA -0.220 4.248 4.470 -0.003 0.000 0.227 103 S C 1.729 176.293 174.600 -0.059 0.000 1.026 103 S CA 1.858 60.051 58.200 -0.011 0.000 0.981 103 S CB -0.873 62.332 63.200 0.009 0.000 0.818 103 S HN 0.718 nan 8.310 nan 0.000 0.472 104 N N 1.655 120.286 118.700 -0.115 0.000 2.142 104 N HA 0.014 4.752 4.740 -0.003 0.000 0.186 104 N C 2.080 177.483 175.510 -0.178 0.000 1.023 104 N CA 1.016 53.971 53.050 -0.160 0.000 0.852 104 N CB -0.357 37.991 38.487 -0.233 0.000 0.998 104 N HN 0.612 nan 8.380 nan 0.000 0.424 105 A N 1.963 124.610 122.820 -0.287 0.000 1.873 105 A HA -0.152 4.166 4.320 -0.003 0.000 0.215 105 A C 2.124 179.682 177.584 -0.043 0.000 1.186 105 A CA 1.121 53.063 52.037 -0.158 0.000 0.616 105 A CB -0.369 18.364 19.000 -0.444 0.000 0.823 105 A HN 0.100 nan 8.150 nan 0.000 0.442 106 K N 0.463 120.831 120.400 -0.054 0.000 2.026 106 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 106 K C 1.927 178.524 176.600 -0.006 0.000 1.048 106 K CA 2.122 58.398 56.287 -0.018 0.000 0.929 106 K CB -0.396 32.100 32.500 -0.007 0.000 0.713 106 K HN 0.623 nan 8.250 nan 0.000 0.439 107 E N 0.573 120.767 120.200 -0.009 0.000 2.077 107 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 107 E C 1.858 178.469 176.600 0.018 0.000 0.989 107 E CA 1.786 58.188 56.400 0.002 0.000 0.800 107 E CB -0.052 29.643 29.700 -0.008 0.000 0.746 107 E HN 0.464 nan 8.360 nan 0.000 0.452 108 S N 0.380 116.097 115.700 0.028 0.000 2.387 108 S HA -0.083 4.385 4.470 -0.003 0.000 0.226 108 S C 2.110 176.762 174.600 0.087 0.000 1.026 108 S CA 0.686 58.925 58.200 0.064 0.000 0.972 108 S CB -0.458 62.792 63.200 0.083 0.000 0.814 108 S HN 0.292 nan 8.310 nan 0.000 0.477 109 L N 1.317 122.578 121.223 0.063 0.000 2.093 109 L HA 0.013 4.351 4.340 -0.003 0.000 0.208 109 L C 2.874 179.769 176.870 0.041 0.000 1.085 109 L CA 1.538 56.386 54.840 0.014 0.000 0.755 109 L CB -0.435 41.567 42.059 -0.094 0.000 0.904 109 L HN 0.369 nan 8.230 nan 0.000 0.435 110 K N 0.674 121.096 120.400 0.036 0.000 2.057 110 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 110 K C 2.164 178.803 176.600 0.065 0.000 1.049 110 K CA 1.214 57.528 56.287 0.045 0.000 0.931 110 K CB -0.049 32.471 32.500 0.032 0.000 0.714 110 K HN 0.209 nan 8.250 nan 0.000 0.440 111 L N 0.845 122.105 121.223 0.062 0.000 2.042 111 L HA -0.216 4.123 4.340 -0.003 0.000 0.210 111 L C 2.415 179.349 176.870 0.107 0.000 1.076 111 L CA 1.334 56.215 54.840 0.069 0.000 0.749 111 L CB -0.347 41.743 42.059 0.052 0.000 0.893 111 L HN 0.291 nan 8.230 nan 0.000 0.432 112 I N -0.197 120.451 120.570 0.129 0.000 2.142 112 I HA -0.342 3.826 4.170 -0.003 0.000 0.240 112 I C 2.416 178.716 176.117 0.306 0.000 1.078 112 I CA 1.515 62.940 61.300 0.208 0.000 1.343 112 I CB -0.213 37.904 38.000 0.196 0.000 1.046 112 I HN 0.155 nan 8.210 nan 0.000 0.405 113 I N 0.310 121.008 120.570 0.213 0.000 2.208 113 I HA -0.344 3.824 4.170 -0.003 0.000 0.245 113 I C 2.493 178.750 176.117 0.234 0.000 1.097 113 I CA 1.511 62.934 61.300 0.205 0.000 1.363 113 I CB -0.462 37.601 38.000 0.105 0.000 1.051 113 I HN 0.334 nan 8.210 nan 0.000 0.413 114 Q N 0.561 120.461 119.800 0.167 0.000 2.291 114 Q HA -0.192 4.146 4.340 -0.003 0.000 0.205 114 Q C 2.036 178.108 176.000 0.121 0.000 0.970 114 Q CA 1.002 56.879 55.803 0.123 0.000 0.876 114 Q CB -0.062 28.725 28.738 0.081 0.000 0.935 114 Q HN 0.523 nan 8.270 nan 0.000 0.455 115 K N -0.078 120.412 120.400 0.150 0.000 2.211 115 K HA -0.101 4.217 4.320 -0.003 0.000 0.203 115 K C 0.035 176.566 176.600 -0.115 0.000 1.050 115 K CA 0.730 57.022 56.287 0.009 0.000 0.945 115 K CB 0.143 32.613 32.500 -0.050 0.000 0.732 115 K HN 0.162 nan 8.250 nan 0.000 0.451 116 Y N 1.214 121.576 120.300 0.102 0.000 2.736 116 Y HA 0.186 4.735 4.550 -0.002 0.000 0.339 116 Y C -0.229 175.710 175.900 0.066 0.000 1.301 116 Y CA -0.337 57.823 58.100 0.099 0.000 1.676 116 Y CB 0.333 38.865 38.460 0.121 0.000 1.725 116 Y HN -0.182 nan 8.280 nan 0.000 0.466 117 S N 0.426 116.183 115.700 0.096 0.000 2.595 117 S HA 0.484 4.952 4.470 -0.003 0.000 0.281 117 S C -1.222 173.403 174.600 0.041 0.000 1.117 117 S CA -0.853 57.389 58.200 0.071 0.000 0.873 117 S CB 2.557 65.789 63.200 0.053 0.000 1.108 117 S HN 0.453 nan 8.310 nan 0.000 0.477 118 D N -0.188 120.235 120.400 0.039 0.000 2.714 118 D HA 0.331 4.969 4.640 -0.003 0.000 0.278 118 D C 0.221 176.535 176.300 0.023 0.000 1.102 118 D CA -0.477 53.539 54.000 0.028 0.000 1.108 118 D CB 1.073 41.891 40.800 0.030 0.000 1.444 118 D HN 0.490 nan 8.370 nan 0.000 0.568 119 D N -0.798 119.613 120.400 0.018 0.000 2.190 119 D HA -0.169 4.470 4.640 -0.003 0.000 0.200 119 D C 1.098 177.408 176.300 0.016 0.000 0.992 119 D CA 1.532 55.541 54.000 0.015 0.000 0.854 119 D CB -0.635 40.172 40.800 0.011 0.000 0.936 119 D HN 0.165 nan 8.370 nan 0.000 0.462 120 S N -1.367 114.344 115.700 0.018 0.000 2.614 120 S HA 0.557 5.026 4.470 -0.003 0.000 0.230 120 S C 0.925 175.539 174.600 0.023 0.000 0.952 120 S CA -0.169 58.042 58.200 0.018 0.000 0.949 120 S CB -0.072 63.138 63.200 0.016 0.000 0.786 120 S HN 0.736 nan 8.310 nan 0.000 0.478 121 G N 1.272 110.089 108.800 0.027 0.000 2.353 121 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.615 121 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.615 121 G C -1.120 173.807 174.900 0.044 0.000 1.280 121 G CA -1.010 44.109 45.100 0.033 0.000 1.000 121 G HN 0.388 nan 8.290 nan 0.000 0.516 122 N N -0.649 118.080 118.700 0.049 0.000 2.518 122 N HA 0.495 5.234 4.740 -0.003 0.000 0.266 122 N C 1.535 177.085 175.510 0.066 0.000 1.196 122 N CA -0.262 52.828 53.050 0.067 0.000 0.947 122 N CB 0.575 39.102 38.487 0.067 0.000 1.098 122 N HN 0.459 nan 8.380 nan 0.000 0.450 123 L N 2.626 123.905 121.223 0.093 0.000 2.607 123 L HA 0.280 4.619 4.340 -0.003 0.000 0.228 123 L C -0.136 176.766 176.870 0.053 0.000 1.123 123 L CA -0.020 54.867 54.840 0.079 0.000 0.890 123 L CB 0.058 42.189 42.059 0.120 0.000 1.103 123 L HN 0.512 nan 8.230 nan 0.000 0.468 124 I N 0.606 121.208 120.570 0.053 0.000 2.342 124 I HA 0.082 4.250 4.170 -0.003 0.000 0.291 124 I C 0.497 176.611 176.117 -0.006 0.000 1.010 124 I CA 0.194 61.497 61.300 0.004 0.000 1.308 124 I CB 1.269 39.272 38.000 0.005 0.000 1.400 124 I HN 0.097 nan 8.210 nan 0.000 0.488 125 D N 4.414 124.792 120.400 -0.035 0.000 2.369 125 D HA 0.308 4.946 4.640 -0.003 0.000 0.211 125 D C 0.900 177.184 176.300 -0.026 0.000 1.077 125 D CA 0.330 54.308 54.000 -0.036 0.000 0.842 125 D CB 1.815 42.570 40.800 -0.075 0.000 0.947 125 D HN 0.769 nan 8.370 nan 0.000 0.509 126 G N 0.528 109.314 108.800 -0.023 0.000 2.321 126 G HA2 0.423 4.382 3.960 -0.003 0.000 0.296 126 G HA3 0.423 4.382 3.960 -0.003 0.000 0.296 126 G C -2.039 172.862 174.900 0.002 0.000 1.287 126 G CA -0.752 44.350 45.100 0.004 0.000 0.846 126 G HN 0.070 nan 8.290 nan 0.000 0.508 127 I N -0.052 120.536 120.570 0.030 0.000 2.769 127 I HA 0.625 4.793 4.170 -0.003 0.000 0.298 127 I C -1.874 174.290 176.117 0.078 0.000 1.128 127 I CA -0.845 60.479 61.300 0.040 0.000 1.031 127 I CB 2.496 40.518 38.000 0.036 0.000 1.235 127 I HN 0.606 nan 8.210 nan 0.000 0.423 128 D N 6.866 127.328 120.400 0.102 0.000 2.505 128 D HA 0.419 5.057 4.640 -0.003 0.000 0.249 128 D C -1.182 175.266 176.300 0.246 0.000 1.082 128 D CA -0.397 53.694 54.000 0.152 0.000 0.839 128 D CB 1.450 42.323 40.800 0.122 0.000 1.317 128 D HN 0.220 nan 8.370 nan 0.000 0.497 129 I N 3.960 124.698 120.570 0.280 0.000 2.307 129 I HA 0.201 4.369 4.170 -0.003 0.000 0.289 129 I C -0.389 176.000 176.117 0.454 0.000 1.021 129 I CA -0.328 61.216 61.300 0.407 0.000 1.224 129 I CB 0.802 39.081 38.000 0.465 0.000 1.376 129 I HN 0.642 nan 8.210 nan 0.000 0.470 130 H N 6.333 125.619 119.070 0.359 0.000 2.439 130 H HA 0.351 4.906 4.556 -0.003 0.000 0.228 130 H C -1.486 173.910 175.328 0.113 0.000 1.423 130 H CA -0.363 55.849 56.048 0.274 0.000 1.386 130 H CB 0.408 30.413 29.762 0.405 0.000 1.641 130 H HN 0.425 nan 8.280 nan 0.000 0.508 131 Y N 1.275 121.822 120.300 0.411 0.000 2.367 131 Y HA 0.073 4.621 4.550 -0.003 0.000 0.342 131 Y C 1.384 177.380 175.900 0.160 0.000 0.979 131 Y CA -0.124 58.144 58.100 0.279 0.000 1.161 131 Y CB 1.377 39.998 38.460 0.269 0.000 1.155 131 Y HN 0.630 nan 8.280 nan 0.000 0.503 132 E N 1.921 122.232 120.200 0.185 0.000 2.076 132 E HA -0.095 4.253 4.350 -0.003 0.000 0.190 132 E C -0.402 176.022 176.600 -0.294 0.000 0.979 132 E CA 0.563 56.907 56.400 -0.094 0.000 0.807 132 E CB 0.182 29.754 29.700 -0.214 0.000 0.761 132 E HN 0.686 nan 8.360 nan 0.000 0.454 133 H N -0.234 118.901 119.070 0.107 0.000 2.685 133 H HA 0.365 4.919 4.556 -0.003 0.000 0.286 133 H C -0.976 174.364 175.328 0.020 0.000 1.102 133 H CA -0.230 55.850 56.048 0.053 0.000 1.254 133 H CB 0.595 30.382 29.762 0.042 0.000 1.397 133 H HN 0.015 nan 8.280 nan 0.000 0.473 134 I N 3.520 124.073 120.570 -0.030 0.000 2.478 134 I HA 0.227 4.395 4.170 -0.003 0.000 0.287 134 I C 0.948 176.902 176.117 -0.272 0.000 1.042 134 I CA -0.886 60.267 61.300 -0.245 0.000 1.067 134 I CB 1.933 39.522 38.000 -0.685 0.000 1.233 134 I HN 0.571 nan 8.210 nan 0.000 0.431 135 R N 3.110 123.472 120.500 -0.229 0.000 2.200 135 R HA 0.171 4.510 4.340 -0.003 0.000 0.208 135 R C 0.245 176.381 176.300 -0.274 0.000 1.033 135 R CA 0.392 56.389 56.100 -0.170 0.000 1.000 135 R CB -0.326 29.927 30.300 -0.079 0.000 0.906 135 R HN 0.653 nan 8.270 nan 0.000 0.462 136 S N -0.715 114.685 115.700 -0.500 0.000 2.596 136 S HA 0.315 4.783 4.470 -0.003 0.000 0.270 136 S C -0.505 173.805 174.600 -0.482 0.000 1.155 136 S CA -0.796 57.177 58.200 -0.378 0.000 0.827 136 S CB 1.947 65.067 63.200 -0.133 0.000 1.130 136 S HN -0.171 nan 8.310 nan 0.000 0.467 137 D N 0.983 121.324 120.400 -0.097 0.000 2.149 137 D HA 0.056 4.694 4.640 -0.003 0.000 0.198 137 D C 0.175 176.502 176.300 0.046 0.000 0.990 137 D CA 1.575 55.622 54.000 0.079 0.000 0.839 137 D CB 0.107 40.983 40.800 0.128 0.000 0.948 137 D HN 0.543 nan 8.370 nan 0.000 0.460 138 E N -0.746 119.458 120.200 0.006 0.000 2.288 138 E HA 0.202 4.550 4.350 -0.003 0.000 0.268 138 E C -1.903 174.709 176.600 0.020 0.000 0.885 138 E CA -1.650 54.760 56.400 0.016 0.000 0.767 138 E CB 1.972 31.676 29.700 0.007 0.000 1.220 138 E HN -0.050 nan 8.360 nan 0.000 0.427 139 P HA -0.057 nan 4.420 nan 0.000 0.239 139 P C 1.229 178.554 177.300 0.043 0.000 1.184 139 P CA 0.318 63.444 63.100 0.044 0.000 0.760 139 P CB 0.001 31.718 31.700 0.028 0.000 0.884 140 F N 2.514 122.380 119.950 -0.140 0.000 2.025 140 F HA -0.253 4.273 4.527 -0.002 0.000 0.297 140 F C 2.377 177.938 175.800 -0.398 0.000 1.132 140 F CA 2.284 59.944 58.000 -0.567 0.000 1.191 140 F CB -0.948 37.620 39.000 -0.720 0.000 0.963 140 F HN 0.014 nan 8.300 nan 0.000 0.481 141 A N -0.760 121.896 122.820 -0.273 0.000 1.902 141 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 141 A C 2.169 179.607 177.584 -0.244 0.000 1.181 141 A CA 2.334 54.199 52.037 -0.287 0.000 0.623 141 A CB -1.422 17.538 19.000 -0.065 0.000 0.818 141 A HN 0.509 nan 8.150 nan 0.000 0.443 142 T N 0.479 114.940 114.554 -0.154 0.000 2.701 142 T HA -0.040 4.308 4.350 -0.003 0.000 0.263 142 T C 1.864 176.505 174.700 -0.099 0.000 1.040 142 T CA 1.414 63.455 62.100 -0.099 0.000 1.147 142 T CB -0.377 68.464 68.868 -0.045 0.000 0.865 142 T HN 0.352 nan 8.240 nan 0.000 0.426 143 L N -0.004 121.162 121.223 -0.096 0.000 2.027 143 L HA -0.040 4.298 4.340 -0.003 0.000 0.206 143 L C 2.660 179.511 176.870 -0.031 0.000 1.074 143 L CA 1.168 56.007 54.840 -0.002 0.000 0.745 143 L CB -0.531 41.547 42.059 0.031 0.000 0.898 143 L HN 0.265 nan 8.230 nan 0.000 0.433 144 M N 0.464 119.876 119.600 -0.314 0.000 2.159 144 M HA -0.073 4.406 4.480 -0.003 0.000 0.263 144 M C 2.025 178.211 176.300 -0.190 0.000 1.063 144 M CA 1.799 56.908 55.300 -0.318 0.000 1.110 144 M CB -0.762 31.322 32.600 -0.860 0.000 1.374 144 M HN 0.156 nan 8.290 nan 0.000 0.411 145 G N -0.799 107.874 108.800 -0.213 0.000 2.421 145 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.216 145 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.216 145 G C 1.430 176.250 174.900 -0.134 0.000 1.171 145 G CA 0.867 45.872 45.100 -0.159 0.000 0.775 145 G HN 0.577 nan 8.290 nan 0.000 0.543 146 Q N -0.631 119.123 119.800 -0.077 0.000 2.119 146 Q HA -0.007 4.332 4.340 -0.003 0.000 0.201 146 Q C 2.484 178.471 176.000 -0.022 0.000 0.972 146 Q CA 1.015 56.792 55.803 -0.043 0.000 0.847 146 Q CB -0.240 28.507 28.738 0.015 0.000 0.903 146 Q HN 0.431 nan 8.270 nan 0.000 0.433 147 L N 0.725 121.973 121.223 0.040 0.000 2.017 147 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 147 L C 1.981 178.844 176.870 -0.011 0.000 1.073 147 L CA 1.609 56.490 54.840 0.068 0.000 0.745 147 L CB -0.326 41.852 42.059 0.199 0.000 0.894 147 L HN 0.189 nan 8.230 nan 0.000 0.432 148 I N -0.882 119.657 120.570 -0.053 0.000 2.127 148 I HA -0.351 3.817 4.170 -0.003 0.000 0.241 148 I C 2.271 178.266 176.117 -0.204 0.000 1.075 148 I CA 1.907 63.147 61.300 -0.101 0.000 1.334 148 I CB -0.829 37.104 38.000 -0.112 0.000 1.040 148 I HN 0.321 nan 8.210 nan 0.000 0.405 149 T N 0.231 114.597 114.554 -0.313 0.000 2.652 149 T HA -0.181 4.168 4.350 -0.003 0.000 0.267 149 T C 1.814 176.414 174.700 -0.166 0.000 1.039 149 T CA 1.349 63.221 62.100 -0.380 0.000 1.153 149 T CB -0.262 68.406 68.868 -0.334 0.000 0.863 149 T HN 0.316 nan 8.240 nan 0.000 0.428 150 E N 1.115 121.259 120.200 -0.094 0.000 2.058 150 E HA -0.054 4.295 4.350 -0.003 0.000 0.194 150 E C 2.367 178.952 176.600 -0.025 0.000 0.997 150 E CA 0.876 57.252 56.400 -0.040 0.000 0.801 150 E CB -0.515 29.175 29.700 -0.016 0.000 0.746 150 E HN 0.469 nan 8.360 nan 0.000 0.450 151 L N 0.659 121.866 121.223 -0.025 0.000 2.093 151 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 151 L C 2.513 179.387 176.870 0.006 0.000 1.085 151 L CA 1.092 55.929 54.840 -0.006 0.000 0.755 151 L CB -0.279 41.778 42.059 -0.003 0.000 0.904 151 L HN 0.035 nan 8.230 nan 0.000 0.435 152 K N 0.231 120.631 120.400 -0.001 0.000 2.148 152 K HA -0.144 4.175 4.320 -0.003 0.000 0.204 152 K C 1.966 178.596 176.600 0.050 0.000 1.050 152 K CA 1.095 57.409 56.287 0.045 0.000 0.942 152 K CB 0.033 32.596 32.500 0.105 0.000 0.724 152 K HN 0.250 nan 8.250 nan 0.000 0.446 153 K N 0.713 121.129 120.400 0.027 0.000 2.418 153 K HA -0.031 4.288 4.320 -0.003 0.000 0.195 153 K C 0.349 176.963 176.600 0.024 0.000 1.035 153 K CA 0.128 56.433 56.287 0.031 0.000 1.003 153 K CB 0.188 32.699 32.500 0.019 0.000 0.793 153 K HN 0.041 nan 8.250 nan 0.000 0.494 154 D N 1.628 122.040 120.400 0.020 0.000 2.339 154 D HA -0.040 4.598 4.640 -0.003 0.000 0.256 154 D C 0.089 176.404 176.300 0.024 0.000 1.214 154 D CA 0.164 54.176 54.000 0.020 0.000 0.877 154 D CB 0.884 41.694 40.800 0.018 0.000 1.111 154 D HN 0.010 nan 8.370 nan 0.000 0.478 155 D N 2.605 123.019 120.400 0.023 0.000 2.348 155 D HA -0.108 4.531 4.640 -0.003 0.000 0.216 155 D C 0.768 177.082 176.300 0.024 0.000 0.970 155 D CA 0.519 54.533 54.000 0.024 0.000 0.889 155 D CB 0.346 41.159 40.800 0.021 0.000 0.912 155 D HN 0.486 nan 8.370 nan 0.000 0.524 156 D N -0.145 120.270 120.400 0.025 0.000 2.317 156 D HA 0.049 4.687 4.640 -0.003 0.000 0.211 156 D C 0.842 177.161 176.300 0.032 0.000 0.966 156 D CA 0.331 54.347 54.000 0.027 0.000 0.876 156 D CB 0.690 41.506 40.800 0.027 0.000 0.927 156 D HN 0.236 nan 8.370 nan 0.000 0.519 157 L N -0.206 121.036 121.223 0.032 0.000 2.313 157 L HA 0.405 4.744 4.340 -0.003 0.000 0.268 157 L C -0.026 176.863 176.870 0.032 0.000 1.010 157 L CA -0.728 54.133 54.840 0.035 0.000 0.814 157 L CB 1.350 43.429 42.059 0.033 0.000 1.304 157 L HN -0.356 nan 8.230 nan 0.000 0.441 158 N N 1.337 120.056 118.700 0.032 0.000 2.914 158 N HA 0.281 5.019 4.740 -0.003 0.000 0.304 158 N C -0.888 174.639 175.510 0.027 0.000 1.727 158 N CA -0.262 52.806 53.050 0.029 0.000 0.986 158 N CB 0.472 38.975 38.487 0.026 0.000 1.297 158 N HN 0.310 nan 8.380 nan 0.000 0.490 159 I N 1.476 122.065 120.570 0.032 0.000 2.243 159 I HA 0.125 4.293 4.170 -0.003 0.000 0.297 159 I C 0.531 176.675 176.117 0.044 0.000 1.161 159 I CA 0.073 61.393 61.300 0.034 0.000 1.298 159 I CB -0.151 37.869 38.000 0.034 0.000 1.475 159 I HN 0.331 nan 8.210 nan 0.000 0.561 160 N N 3.493 122.214 118.700 0.037 0.000 2.432 160 N HA 0.052 4.791 4.740 -0.003 0.000 0.174 160 N C 0.362 175.904 175.510 0.052 0.000 1.037 160 N CA 0.585 53.659 53.050 0.041 0.000 0.892 160 N CB 1.030 39.536 38.487 0.031 0.000 1.049 160 N HN 0.244 nan 8.380 nan 0.000 0.442 161 V N 1.916 121.865 119.914 0.059 0.000 2.378 161 V HA 0.399 4.518 4.120 -0.003 0.000 0.288 161 V C -0.222 175.936 176.094 0.107 0.000 1.016 161 V CA -0.711 61.652 62.300 0.104 0.000 0.840 161 V CB 2.168 34.080 31.823 0.149 0.000 0.994 161 V HN -0.258 nan 8.190 nan 0.000 0.431 162 V N 4.491 124.468 119.914 0.105 0.000 2.495 162 V HA 0.796 4.915 4.120 -0.003 0.000 0.298 162 V C 0.068 176.244 176.094 0.138 0.000 1.031 162 V CA -0.228 62.139 62.300 0.111 0.000 0.871 162 V CB 2.123 34.010 31.823 0.107 0.000 0.988 162 V HN 1.031 nan 8.190 nan 0.000 0.432 163 S N 4.795 120.581 115.700 0.143 0.000 2.595 163 S HA 0.878 5.346 4.470 -0.003 0.000 0.281 163 S C -0.842 173.827 174.600 0.115 0.000 1.117 163 S CA -0.852 57.431 58.200 0.139 0.000 0.873 163 S CB 2.222 65.499 63.200 0.129 0.000 1.108 163 S HN 0.826 nan 8.310 nan 0.000 0.477 164 I N -2.104 118.497 120.570 0.053 0.000 2.785 164 I HA 0.931 5.099 4.170 -0.003 0.000 0.302 164 I C -0.471 175.491 176.117 -0.259 0.000 1.069 164 I CA -1.555 59.745 61.300 -0.000 0.000 1.045 164 I CB 2.139 40.231 38.000 0.153 0.000 1.236 164 I HN 0.814 nan 8.210 nan 0.000 0.429 165 A N 4.877 127.412 122.820 -0.476 0.000 3.204 165 A HA 0.615 4.934 4.320 -0.003 0.000 0.327 165 A C -2.586 174.485 177.584 -0.856 0.000 0.998 165 A CA -1.379 50.307 52.037 -0.585 0.000 0.891 165 A CB -0.518 18.208 19.000 -0.457 0.000 1.061 165 A HN 0.611 nan 8.150 nan 0.000 0.478 166 P HA 0.412 nan 4.420 nan 0.000 0.274 166 P C -0.040 176.915 177.300 -0.574 0.000 1.246 166 P CA 0.137 62.831 63.100 -0.678 0.000 0.795 166 P CB 1.345 32.879 31.700 -0.276 0.000 1.006 167 S N -0.761 114.659 115.700 -0.467 0.000 2.667 167 S HA 0.166 4.635 4.470 -0.003 0.000 0.292 167 S C 1.082 175.492 174.600 -0.317 0.000 1.126 167 S CA -0.550 57.301 58.200 -0.582 0.000 0.881 167 S CB 1.734 64.694 63.200 -0.400 0.000 1.132 167 S HN 0.554 nan 8.310 nan 0.000 0.492 168 E N 1.891 121.929 120.200 -0.269 0.000 2.070 168 E HA -0.243 4.105 4.350 -0.003 0.000 0.197 168 E C 1.483 178.055 176.600 -0.045 0.000 1.004 168 E CA 1.976 58.367 56.400 -0.017 0.000 0.805 168 E CB -0.239 29.452 29.700 -0.014 0.000 0.744 168 E HN 0.719 nan 8.360 nan 0.000 0.451 169 N N -0.434 118.211 118.700 -0.092 0.000 2.459 169 N HA -0.134 4.604 4.740 -0.003 0.000 0.181 169 N C 1.127 176.585 175.510 -0.087 0.000 1.046 169 N CA 1.114 54.115 53.050 -0.081 0.000 0.904 169 N CB -0.344 38.097 38.487 -0.078 0.000 0.964 169 N HN 0.315 nan 8.380 nan 0.000 0.444 170 N N -0.493 118.166 118.700 -0.070 0.000 2.171 170 N HA 0.044 4.783 4.740 -0.003 0.000 0.212 170 N C 0.784 176.294 175.510 0.000 0.000 1.184 170 N CA -0.235 52.791 53.050 -0.040 0.000 0.888 170 N CB 0.410 38.939 38.487 0.071 0.000 1.038 170 N HN -0.051 nan 8.380 nan 0.000 0.517 171 S N 1.822 117.550 115.700 0.046 0.000 2.387 171 S HA -0.228 4.240 4.470 -0.003 0.000 0.230 171 S C 2.135 176.769 174.600 0.056 0.000 1.035 171 S CA 2.174 60.479 58.200 0.174 0.000 1.014 171 S CB -0.418 62.907 63.200 0.209 0.000 0.836 171 S HN 0.636 nan 8.310 nan 0.000 0.466 172 S N 0.963 116.562 115.700 -0.168 0.000 2.382 172 S HA -0.187 4.282 4.470 -0.003 0.000 0.228 172 S C 1.752 176.248 174.600 -0.173 0.000 1.027 172 S CA 1.357 59.430 58.200 -0.212 0.000 0.991 172 S CB -0.962 62.079 63.200 -0.265 0.000 0.823 172 S HN 0.767 nan 8.310 nan 0.000 0.469 173 H N -0.070 118.986 119.070 -0.024 0.000 2.389 173 H HA 0.041 4.595 4.556 -0.004 0.000 0.299 173 H C 1.866 177.201 175.328 0.011 0.000 1.081 173 H CA 1.552 57.538 56.048 -0.103 0.000 1.345 173 H CB -0.872 28.636 29.762 -0.422 0.000 1.393 173 H HN 0.554 nan 8.280 nan 0.000 0.520 174 Y N 1.519 121.955 120.300 0.227 0.000 2.373 174 Y HA -0.120 4.429 4.550 -0.003 0.000 0.293 174 Y C 2.775 178.899 175.900 0.373 0.000 1.129 174 Y CA 0.799 59.118 58.100 0.365 0.000 1.226 174 Y CB -0.064 38.588 38.460 0.320 0.000 1.000 174 Y HN 0.174 nan 8.280 nan 0.000 0.549 175 Q N -0.046 119.949 119.800 0.325 0.000 2.119 175 Q HA -0.222 4.117 4.340 -0.003 0.000 0.201 175 Q C 2.156 178.245 176.000 0.148 0.000 0.972 175 Q CA 1.560 57.417 55.803 0.090 0.000 0.847 175 Q CB -0.076 28.554 28.738 -0.179 0.000 0.903 175 Q HN 0.260 nan 8.270 nan 0.000 0.433 176 K N 0.711 121.190 120.400 0.133 0.000 2.032 176 K HA -0.206 4.113 4.320 -0.003 0.000 0.209 176 K C 1.853 178.514 176.600 0.102 0.000 1.048 176 K CA 1.095 57.442 56.287 0.099 0.000 0.927 176 K CB -0.351 32.210 32.500 0.102 0.000 0.712 176 K HN 0.131 nan 8.250 nan 0.000 0.441 177 L N 0.011 121.325 121.223 0.151 0.000 2.017 177 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 177 L C 2.131 179.083 176.870 0.137 0.000 1.073 177 L CA 1.828 56.720 54.840 0.087 0.000 0.745 177 L CB -0.958 41.136 42.059 0.058 0.000 0.894 177 L HN 0.375 nan 8.230 nan 0.000 0.432 178 Y N 0.658 121.065 120.300 0.179 0.000 2.181 178 Y HA -0.272 4.276 4.550 -0.003 0.000 0.288 178 Y C 2.313 178.276 175.900 0.104 0.000 1.146 178 Y CA 2.301 60.514 58.100 0.189 0.000 1.164 178 Y CB -0.545 38.135 38.460 0.367 0.000 0.982 178 Y HN 0.431 nan 8.280 nan 0.000 0.515 179 N N -0.210 118.526 118.700 0.060 0.000 2.166 179 N HA -0.198 4.540 4.740 -0.003 0.000 0.186 179 N C 1.937 177.383 175.510 -0.107 0.000 1.019 179 N CA 1.030 54.051 53.050 -0.048 0.000 0.856 179 N CB -0.320 38.182 38.487 0.025 0.000 0.993 179 N HN 0.468 nan 8.380 nan 0.000 0.426 180 A N 0.703 123.483 122.820 -0.067 0.000 1.929 180 A HA -0.017 4.301 4.320 -0.003 0.000 0.216 180 A C 1.366 178.913 177.584 -0.063 0.000 1.176 180 A CA 1.272 53.275 52.037 -0.056 0.000 0.628 180 A CB 0.246 19.222 19.000 -0.040 0.000 0.816 180 A HN 0.029 nan 8.150 nan 0.000 0.444 181 K N 0.059 120.406 120.400 -0.089 0.000 2.726 181 K HA 0.100 4.419 4.320 -0.003 0.000 0.209 181 K C 0.880 177.404 176.600 -0.126 0.000 1.082 181 K CA 0.290 56.573 56.287 -0.008 0.000 1.081 181 K CB 0.513 33.026 32.500 0.021 0.000 0.830 181 K HN 0.779 nan 8.250 nan 0.000 0.470 182 K N 0.200 120.366 120.400 -0.389 0.000 2.127 182 K HA -0.181 4.138 4.320 -0.003 0.000 0.208 182 K C 0.485 176.879 176.600 -0.342 0.000 1.047 182 K CA 1.668 57.553 56.287 -0.669 0.000 0.927 182 K CB -0.028 32.075 32.500 -0.662 0.000 0.716 182 K HN -0.040 nan 8.250 nan 0.000 0.450 183 D N -0.059 120.182 120.400 -0.264 0.000 2.312 183 D HA -0.089 4.549 4.640 -0.003 0.000 0.211 183 D C 1.176 177.258 176.300 -0.364 0.000 0.964 183 D CA 0.991 54.792 54.000 -0.331 0.000 0.877 183 D CB -0.022 40.534 40.800 -0.407 0.000 0.924 183 D HN 0.423 nan 8.370 nan 0.000 0.515 184 Y N 0.169 120.402 120.300 -0.113 0.000 2.449 184 Y HA 0.278 4.827 4.550 -0.003 0.000 0.254 184 Y C 1.066 176.936 175.900 -0.050 0.000 1.140 184 Y CA -0.165 57.893 58.100 -0.070 0.000 1.272 184 Y CB 0.630 39.060 38.460 -0.050 0.000 1.114 184 Y HN -0.203 nan 8.280 nan 0.000 0.525 185 I N 1.401 122.022 120.570 0.084 0.000 2.297 185 I HA 0.094 4.263 4.170 -0.003 0.000 0.291 185 I C 0.417 176.544 176.117 0.016 0.000 1.033 185 I CA -0.146 61.221 61.300 0.111 0.000 1.253 185 I CB 0.965 39.112 38.000 0.245 0.000 1.396 185 I HN 0.249 nan 8.210 nan 0.000 0.476 186 N N 4.816 123.449 118.700 -0.111 0.000 2.207 186 N HA -0.023 4.716 4.740 -0.003 0.000 0.182 186 N C -0.466 174.634 175.510 -0.684 0.000 1.020 186 N CA 1.171 53.933 53.050 -0.481 0.000 0.858 186 N CB 0.183 38.320 38.487 -0.582 0.000 0.991 186 N HN 0.480 nan 8.380 nan 0.000 0.427 187 W N 0.623 121.959 121.300 0.061 0.000 2.739 187 W HA 0.515 5.173 4.660 -0.003 0.000 0.331 187 W C -0.958 175.506 176.519 -0.091 0.000 1.049 187 W CA -0.737 56.602 57.345 -0.010 0.000 1.234 187 W CB 1.416 30.856 29.460 -0.033 0.000 1.404 187 W HN -0.410 nan 8.180 nan 0.000 0.477 188 V N 3.394 123.357 119.914 0.082 0.000 2.311 188 V HA 0.175 4.293 4.120 -0.003 0.000 0.275 188 V C -0.687 175.325 176.094 -0.137 0.000 1.022 188 V CA -0.647 61.528 62.300 -0.208 0.000 0.830 188 V CB 0.812 32.269 31.823 -0.609 0.000 1.012 188 V HN 0.394 nan 8.190 nan 0.000 0.452 189 D N 4.018 124.277 120.400 -0.235 0.000 2.441 189 D HA 0.198 4.836 4.640 -0.003 0.000 0.221 189 D C -0.527 175.733 176.300 -0.066 0.000 1.156 189 D CA 0.012 53.793 54.000 -0.366 0.000 0.896 189 D CB 0.751 40.884 40.800 -1.112 0.000 1.028 189 D HN 0.527 nan 8.370 nan 0.000 0.509 190 Y N 2.053 122.446 120.300 0.154 0.000 2.350 190 Y HA 0.182 4.730 4.550 -0.003 0.000 0.340 190 Y C 0.258 176.334 175.900 0.294 0.000 1.006 190 Y CA -0.801 57.345 58.100 0.077 0.000 1.166 190 Y CB 0.952 39.358 38.460 -0.089 0.000 1.168 190 Y HN 0.089 nan 8.280 nan 0.000 0.502 191 Q N 5.559 125.253 119.800 -0.177 0.000 2.369 191 Q HA 0.153 4.492 4.340 -0.003 0.000 0.247 191 Q C -0.415 175.474 176.000 -0.186 0.000 1.083 191 Q CA 0.366 56.117 55.803 -0.087 0.000 0.905 191 Q CB -0.168 28.487 28.738 -0.139 0.000 1.305 191 Q HN 0.807 nan 8.270 nan 0.000 0.465 192 F N 0.748 120.719 119.950 0.035 0.000 2.293 192 F HA -0.123 4.403 4.527 -0.002 0.000 0.300 192 F C 1.973 177.813 175.800 0.067 0.000 1.086 192 F CA 1.008 59.108 58.000 0.167 0.000 1.375 192 F CB 0.058 39.301 39.000 0.406 0.000 1.045 192 F HN 0.468 nan 8.300 nan 0.000 0.516 193 S N -0.366 115.389 115.700 0.091 0.000 2.507 193 S HA -0.102 4.367 4.470 -0.003 0.000 0.235 193 S C 1.294 175.870 174.600 -0.039 0.000 0.988 193 S CA 0.673 58.863 58.200 -0.016 0.000 0.944 193 S CB -0.308 62.758 63.200 -0.223 0.000 0.762 193 S HN 0.342 nan 8.310 nan 0.000 0.526 194 N N 1.226 119.863 118.700 -0.105 0.000 2.235 194 N HA 0.135 4.874 4.740 -0.003 0.000 0.209 194 N C 0.017 175.454 175.510 -0.121 0.000 1.122 194 N CA 0.052 53.017 53.050 -0.142 0.000 0.845 194 N CB 0.118 38.463 38.487 -0.238 0.000 1.004 194 N HN 0.327 nan 8.380 nan 0.000 0.499 195 Q N 0.709 120.477 119.800 -0.053 0.000 2.428 195 Q HA 0.024 4.362 4.340 -0.003 0.000 0.276 195 Q C 1.256 177.245 176.000 -0.019 0.000 1.059 195 Q CA 0.356 56.150 55.803 -0.015 0.000 0.923 195 Q CB 0.929 29.707 28.738 0.067 0.000 1.283 195 Q HN 0.258 nan 8.270 nan 0.000 0.447 196 Q N 1.108 120.898 119.800 -0.016 0.000 2.020 196 Q HA -0.028 4.311 4.340 -0.003 0.000 0.198 196 Q C -0.069 175.930 176.000 -0.001 0.000 0.974 196 Q CA 1.354 57.143 55.803 -0.024 0.000 0.829 196 Q CB 0.164 28.888 28.738 -0.023 0.000 0.894 196 Q HN 0.423 nan 8.270 nan 0.000 0.433 197 K N 1.116 121.529 120.400 0.022 0.000 2.156 197 K HA 0.389 4.707 4.320 -0.003 0.000 0.250 197 K C -2.487 174.155 176.600 0.069 0.000 0.955 197 K CA -2.043 54.267 56.287 0.038 0.000 0.855 197 K CB 0.936 33.458 32.500 0.037 0.000 1.101 197 K HN -0.110 nan 8.250 nan 0.000 0.434 198 P HA -0.024 nan 4.420 nan 0.000 0.267 198 P C -0.851 176.530 177.300 0.134 0.000 1.200 198 P CA -0.340 62.827 63.100 0.111 0.000 0.772 198 P CB 0.435 32.193 31.700 0.096 0.000 0.855 199 V N 2.599 122.625 119.914 0.186 0.000 2.320 199 V HA 0.106 4.225 4.120 -0.003 0.000 0.265 199 V C 1.301 177.505 176.094 0.182 0.000 1.048 199 V CA 0.423 62.859 62.300 0.226 0.000 0.865 199 V CB 0.459 32.499 31.823 0.362 0.000 1.043 199 V HN 0.561 nan 8.190 nan 0.000 0.474 200 S N 2.729 118.511 115.700 0.137 0.000 2.478 200 S HA 0.068 4.537 4.470 -0.003 0.000 0.222 200 S C 0.942 175.592 174.600 0.083 0.000 1.008 200 S CA 0.816 59.077 58.200 0.101 0.000 0.928 200 S CB 0.232 63.479 63.200 0.077 0.000 0.781 200 S HN 0.965 nan 8.310 nan 0.000 0.518 201 T N -0.834 113.777 114.554 0.095 0.000 2.865 201 T HA 0.360 4.709 4.350 -0.003 0.000 0.294 201 T C 0.180 174.926 174.700 0.076 0.000 1.119 201 T CA -0.429 61.709 62.100 0.063 0.000 1.007 201 T CB 1.428 70.326 68.868 0.049 0.000 1.225 201 T HN -0.000 nan 8.240 nan 0.000 0.515 202 D N 0.003 120.414 120.400 0.019 0.000 2.224 202 D HA -0.101 4.537 4.640 -0.003 0.000 0.205 202 D C 1.040 177.382 176.300 0.069 0.000 0.965 202 D CA 0.885 54.879 54.000 -0.010 0.000 0.852 202 D CB -0.364 40.374 40.800 -0.102 0.000 0.947 202 D HN 0.551 nan 8.370 nan 0.000 0.494 203 D N 1.066 121.502 120.400 0.060 0.000 2.149 203 D HA -0.039 4.600 4.640 -0.003 0.000 0.201 203 D C 2.121 178.487 176.300 0.110 0.000 0.972 203 D CA 1.565 55.607 54.000 0.070 0.000 0.835 203 D CB -0.229 40.599 40.800 0.046 0.000 0.966 203 D HN 0.354 nan 8.370 nan 0.000 0.476 204 A N 0.623 123.519 122.820 0.126 0.000 1.972 204 A HA -0.159 4.159 4.320 -0.003 0.000 0.219 204 A C 2.019 179.726 177.584 0.205 0.000 1.169 204 A CA 0.792 52.914 52.037 0.142 0.000 0.635 204 A CB -0.862 18.220 19.000 0.136 0.000 0.810 204 A HN 0.223 nan 8.150 nan 0.000 0.446 205 F N 0.557 120.557 119.950 0.082 0.000 2.102 205 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 205 F C 2.239 178.111 175.800 0.120 0.000 1.105 205 F CA 1.973 60.030 58.000 0.095 0.000 1.239 205 F CB -0.363 38.589 39.000 -0.080 0.000 0.991 205 F HN 0.022 nan 8.300 nan 0.000 0.474 206 V N 1.045 121.126 119.914 0.278 0.000 2.332 206 V HA -0.325 3.794 4.120 -0.003 0.000 0.248 206 V C 2.478 178.666 176.094 0.157 0.000 1.055 206 V CA 2.330 64.745 62.300 0.193 0.000 1.038 206 V CB -0.817 31.087 31.823 0.135 0.000 0.651 206 V HN 0.534 nan 8.190 nan 0.000 0.450 207 E N 0.105 120.375 120.200 0.117 0.000 2.110 207 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 207 E C 2.193 178.825 176.600 0.053 0.000 0.988 207 E CA 1.699 58.145 56.400 0.076 0.000 0.804 207 E CB -0.195 29.540 29.700 0.058 0.000 0.745 207 E HN 0.631 nan 8.360 nan 0.000 0.458 208 I N 0.400 121.007 120.570 0.061 0.000 2.226 208 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 208 I C 2.395 178.493 176.117 -0.031 0.000 1.100 208 I CA 1.026 62.327 61.300 0.001 0.000 1.374 208 I CB -0.382 37.648 38.000 0.050 0.000 1.057 208 I HN 0.150 nan 8.210 nan 0.000 0.413 209 F N 2.227 122.116 119.950 -0.102 0.000 2.095 209 F HA -0.255 4.271 4.527 -0.003 0.000 0.298 209 F C 2.457 178.213 175.800 -0.074 0.000 1.104 209 F CA 1.722 59.674 58.000 -0.080 0.000 1.232 209 F CB -0.174 38.770 39.000 -0.094 0.000 0.987 209 F HN -0.161 nan 8.300 nan 0.000 0.475 210 K N 0.474 120.903 120.400 0.049 0.000 2.103 210 K HA -0.154 4.165 4.320 -0.003 0.000 0.207 210 K C 2.416 178.919 176.600 -0.162 0.000 1.048 210 K CA 1.501 57.754 56.287 -0.057 0.000 0.930 210 K CB -1.241 31.280 32.500 0.035 0.000 0.716 210 K HN 0.484 nan 8.250 nan 0.000 0.444 211 S N 0.993 116.608 115.700 -0.141 0.000 2.402 211 S HA -0.051 4.417 4.470 -0.003 0.000 0.229 211 S C 2.188 176.654 174.600 -0.223 0.000 1.021 211 S CA 0.619 58.725 58.200 -0.158 0.000 0.974 211 S CB -0.479 62.646 63.200 -0.126 0.000 0.800 211 S HN 0.197 nan 8.310 nan 0.000 0.484 212 L N 1.190 122.228 121.223 -0.308 0.000 2.056 212 L HA -0.046 4.292 4.340 -0.003 0.000 0.207 212 L C 2.925 179.649 176.870 -0.243 0.000 1.078 212 L CA 1.628 56.280 54.840 -0.314 0.000 0.749 212 L CB -0.651 41.112 42.059 -0.494 0.000 0.901 212 L HN 0.402 nan 8.230 nan 0.000 0.433 213 E N 0.097 120.072 120.200 -0.376 0.000 2.204 213 E HA -0.250 4.099 4.350 -0.003 0.000 0.195 213 E C 2.039 178.507 176.600 -0.221 0.000 0.990 213 E CA 0.969 57.176 56.400 -0.321 0.000 0.821 213 E CB 0.056 29.517 29.700 -0.399 0.000 0.750 213 E HN 0.283 nan 8.360 nan 0.000 0.477 214 K N 0.808 121.090 120.400 -0.197 0.000 2.076 214 K HA -0.101 4.218 4.320 -0.003 0.000 0.204 214 K C 1.591 178.099 176.600 -0.154 0.000 1.051 214 K CA 1.176 57.370 56.287 -0.156 0.000 0.949 214 K CB 0.204 32.623 32.500 -0.136 0.000 0.726 214 K HN -0.044 nan 8.250 nan 0.000 0.443 215 D N -1.020 119.258 120.400 -0.202 0.000 2.144 215 D HA -0.122 4.517 4.640 -0.003 0.000 0.200 215 D C 1.037 177.046 176.300 -0.484 0.000 0.978 215 D CA 1.347 55.142 54.000 -0.340 0.000 0.833 215 D CB 0.095 40.633 40.800 -0.437 0.000 0.961 215 D HN 0.219 nan 8.370 nan 0.000 0.470 216 Y N -1.189 119.003 120.300 -0.179 0.000 2.901 216 Y HA 0.337 4.885 4.550 -0.003 0.000 0.160 216 Y C 0.537 176.400 175.900 -0.061 0.000 0.910 216 Y CA -0.305 57.618 58.100 -0.295 0.000 1.697 216 Y CB 0.324 38.450 38.460 -0.556 0.000 1.198 216 Y HN -0.167 nan 8.280 nan 0.000 0.416 217 H N -0.729 118.309 119.070 -0.054 0.000 3.112 217 H HA 0.348 4.902 4.556 -0.003 0.000 0.347 217 H C -3.026 172.224 175.328 -0.130 0.000 1.188 217 H CA -2.137 53.890 56.048 -0.035 0.000 1.240 217 H CB 2.048 31.872 29.762 0.104 0.000 1.920 217 H HN -0.094 nan 8.280 nan 0.000 0.535 218 P HA 0.097 nan 4.420 nan 0.000 0.266 218 P C -0.521 176.523 177.300 -0.427 0.000 1.195 218 P CA 0.785 63.557 63.100 -0.547 0.000 0.768 218 P CB 0.159 31.393 31.700 -0.776 0.000 0.838 219 H N -0.627 118.519 119.070 0.127 0.000 3.395 219 H HA -0.189 4.365 4.556 -0.002 0.000 0.222 219 H C 0.565 176.071 175.328 0.298 0.000 1.099 219 H CA 1.133 57.321 56.048 0.233 0.000 1.182 219 H CB -1.784 28.108 29.762 0.217 0.000 1.188 219 H HN 0.496 nan 8.280 nan 0.000 0.317 220 K N 0.527 121.088 120.400 0.269 0.000 2.373 220 K HA 0.276 4.595 4.320 -0.003 0.000 0.200 220 K C -0.101 176.668 176.600 0.282 0.000 1.054 220 K CA 0.284 56.723 56.287 0.252 0.000 1.065 220 K CB 1.553 34.103 32.500 0.083 0.000 0.886 220 K HN -0.009 nan 8.250 nan 0.000 0.546 221 V N 2.979 122.998 119.914 0.175 0.000 2.407 221 V HA 0.264 4.383 4.120 -0.003 0.000 0.278 221 V C -0.220 176.065 176.094 0.318 0.000 1.037 221 V CA -0.550 61.813 62.300 0.106 0.000 0.900 221 V CB 1.255 32.991 31.823 -0.145 0.000 0.983 221 V HN 0.132 nan 8.190 nan 0.000 0.459 222 L N 7.618 129.023 121.223 0.303 0.000 2.305 222 L HA 0.477 4.816 4.340 -0.003 0.000 0.284 222 L C -2.445 174.735 176.870 0.516 0.000 1.013 222 L CA -1.891 53.148 54.840 0.332 0.000 0.819 222 L CB 2.115 44.265 42.059 0.152 0.000 1.227 222 L HN 0.411 nan 8.230 nan 0.000 0.417 223 P HA 0.202 nan 4.420 nan 0.000 0.271 223 P C -0.219 177.296 177.300 0.358 0.000 1.216 223 P CA -0.089 63.397 63.100 0.643 0.000 0.776 223 P CB 1.162 33.109 31.700 0.412 0.000 0.881 224 G N 1.182 110.101 108.800 0.198 0.000 2.569 224 G HA2 0.670 4.628 3.960 -0.003 0.000 0.300 224 G HA3 0.670 4.628 3.960 -0.003 0.000 0.300 224 G C -2.141 172.397 174.900 -0.604 0.000 1.269 224 G CA -0.489 44.025 45.100 -0.977 0.000 0.959 224 G HN 0.400 nan 8.290 nan 0.000 0.478 225 F N 0.462 119.699 119.950 -1.189 0.000 2.576 225 F HA 0.737 5.263 4.527 -0.002 0.000 0.313 225 F C -0.184 175.373 175.800 -0.404 0.000 1.078 225 F CA -1.046 56.364 58.000 -0.984 0.000 0.921 225 F CB 2.650 40.628 39.000 -1.704 0.000 1.232 225 F HN 0.500 nan 8.300 nan 0.000 0.459 226 S N 1.674 116.764 115.700 -1.018 0.000 2.478 226 S HA 0.405 4.873 4.470 -0.003 0.000 0.312 226 S C 0.293 174.525 174.600 -0.615 0.000 1.094 226 S CA 0.085 57.994 58.200 -0.485 0.000 1.081 226 S CB 0.929 63.977 63.200 -0.252 0.000 1.007 226 S HN 0.842 nan 8.310 nan 0.000 0.475 227 T N 0.443 114.914 114.554 -0.139 0.000 3.105 227 T HA 0.190 4.538 4.350 -0.003 0.000 0.253 227 T C 0.216 174.913 174.700 -0.006 0.000 1.047 227 T CA -0.357 61.723 62.100 -0.033 0.000 0.944 227 T CB -0.172 68.754 68.868 0.097 0.000 1.016 227 T HN 0.544 nan 8.240 nan 0.000 0.544 228 D N 2.796 123.226 120.400 0.048 0.000 2.383 228 D HA 0.156 4.794 4.640 -0.003 0.000 0.252 228 D C -1.505 174.803 176.300 0.013 0.000 1.166 228 D CA -2.207 51.844 54.000 0.085 0.000 0.879 228 D CB 1.899 42.884 40.800 0.310 0.000 1.164 228 D HN 0.000 nan 8.370 nan 0.000 0.462 229 P HA -0.132 nan 4.420 nan 0.000 0.217 229 P C 1.759 179.016 177.300 -0.070 0.000 1.148 229 P CA 0.897 63.979 63.100 -0.030 0.000 0.828 229 P CB 0.228 31.916 31.700 -0.019 0.000 0.783 230 L N -0.530 120.654 121.223 -0.064 0.000 2.046 230 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 230 L C 1.972 178.656 176.870 -0.309 0.000 1.077 230 L CA 1.660 56.410 54.840 -0.150 0.000 0.747 230 L CB -0.976 41.054 42.059 -0.048 0.000 0.896 230 L HN 0.014 nan 8.230 nan 0.000 0.432 231 D N -0.780 119.527 120.400 -0.156 0.000 2.162 231 D HA -0.104 4.534 4.640 -0.003 0.000 0.203 231 D C 2.152 178.373 176.300 -0.133 0.000 0.967 231 D CA 1.427 55.346 54.000 -0.135 0.000 0.840 231 D CB -0.147 40.591 40.800 -0.103 0.000 0.972 231 D HN 0.264 nan 8.370 nan 0.000 0.482 232 T N 1.112 115.599 114.554 -0.112 0.000 2.720 232 T HA -0.182 4.166 4.350 -0.003 0.000 0.268 232 T C 1.881 176.554 174.700 -0.045 0.000 1.037 232 T CA 1.267 63.333 62.100 -0.056 0.000 1.144 232 T CB -0.044 68.809 68.868 -0.026 0.000 0.864 232 T HN 0.130 nan 8.240 nan 0.000 0.444 233 K N 0.040 120.374 120.400 -0.110 0.000 2.147 233 K HA -0.167 4.151 4.320 -0.003 0.000 0.205 233 K C 2.178 178.751 176.600 -0.046 0.000 1.049 233 K CA 1.148 57.375 56.287 -0.101 0.000 0.936 233 K CB -0.067 32.339 32.500 -0.157 0.000 0.722 233 K HN 0.415 nan 8.250 nan 0.000 0.446 234 H N 0.040 119.115 119.070 0.008 0.000 2.457 234 H HA -0.059 4.496 4.556 -0.002 0.000 0.294 234 H C 0.752 176.094 175.328 0.023 0.000 1.064 234 H CA 1.162 57.215 56.048 0.009 0.000 1.330 234 H CB -0.448 29.310 29.762 -0.007 0.000 1.395 234 H HN 0.290 nan 8.280 nan 0.000 0.541 235 N N 0.665 119.442 118.700 0.128 0.000 2.725 235 N HA -0.176 4.563 4.740 -0.003 0.000 0.251 235 N C 0.656 176.243 175.510 0.127 0.000 1.031 235 N CA 0.353 53.471 53.050 0.113 0.000 0.720 235 N CB -0.402 38.140 38.487 0.092 0.000 0.930 235 N HN 0.212 nan 8.380 nan 0.000 0.543 236 K N -0.235 120.248 120.400 0.138 0.000 2.305 236 K HA 0.249 4.568 4.320 -0.003 0.000 0.199 236 K C 0.880 177.597 176.600 0.196 0.000 1.047 236 K CA 0.512 56.884 56.287 0.142 0.000 0.976 236 K CB 0.634 33.204 32.500 0.116 0.000 0.765 236 K HN 0.625 nan 8.250 nan 0.000 0.474 237 I N 0.906 121.615 120.570 0.232 0.000 2.743 237 I HA 0.045 4.214 4.170 -0.003 0.000 0.292 237 I C -0.991 175.338 176.117 0.352 0.000 1.343 237 I CA -0.422 61.065 61.300 0.312 0.000 1.038 237 I CB 2.180 40.445 38.000 0.442 0.000 1.311 237 I HN 0.026 nan 8.210 nan 0.000 0.426 238 T N 2.985 117.698 114.554 0.265 0.000 2.918 238 T HA 0.384 4.732 4.350 -0.003 0.000 0.283 238 T C 1.264 176.033 174.700 0.116 0.000 1.001 238 T CA -0.596 61.638 62.100 0.223 0.000 1.041 238 T CB 1.496 70.436 68.868 0.120 0.000 1.028 238 T HN 0.828 nan 8.240 nan 0.000 0.511 239 R N 0.733 121.242 120.500 0.014 0.000 2.120 239 R HA -0.109 4.230 4.340 -0.003 0.000 0.234 239 R C 1.455 177.644 176.300 -0.185 0.000 1.123 239 R CA 1.751 57.638 56.100 -0.355 0.000 0.975 239 R CB -0.832 29.319 30.300 -0.249 0.000 0.866 239 R HN 0.731 nan 8.270 nan 0.000 0.446 240 D N 0.928 121.280 120.400 -0.080 0.000 2.117 240 D HA -0.122 4.517 4.640 -0.003 0.000 0.197 240 D C 1.813 178.042 176.300 -0.117 0.000 0.987 240 D CA 1.216 55.166 54.000 -0.082 0.000 0.829 240 D CB 0.137 40.913 40.800 -0.040 0.000 0.961 240 D HN 0.168 nan 8.370 nan 0.000 0.460 241 I N 0.216 120.738 120.570 -0.079 0.000 2.315 241 I HA -0.140 4.028 4.170 -0.003 0.000 0.248 241 I C 2.117 178.053 176.117 -0.302 0.000 1.117 241 I CA 0.742 61.973 61.300 -0.115 0.000 1.404 241 I CB -1.348 36.658 38.000 0.010 0.000 1.071 241 I HN 0.117 nan 8.210 nan 0.000 0.419 242 F N 1.820 121.512 119.950 -0.431 0.000 2.102 242 F HA -0.199 4.327 4.527 -0.003 0.000 0.298 242 F C 2.461 177.865 175.800 -0.660 0.000 1.105 242 F CA 1.686 59.300 58.000 -0.643 0.000 1.239 242 F CB -0.266 38.358 39.000 -0.626 0.000 0.991 242 F HN -0.078 nan 8.300 nan 0.000 0.474 243 I N 0.046 120.370 120.570 -0.411 0.000 2.179 243 I HA -0.229 3.939 4.170 -0.003 0.000 0.242 243 I C 2.798 178.649 176.117 -0.443 0.000 1.088 243 I CA 1.432 62.504 61.300 -0.381 0.000 1.357 243 I CB -1.390 36.496 38.000 -0.190 0.000 1.051 243 I HN 0.289 nan 8.210 nan 0.000 0.409 244 G N 0.581 109.150 108.800 -0.385 0.000 2.491 244 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.218 244 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.218 244 G C 1.729 176.364 174.900 -0.442 0.000 1.180 244 G CA 0.970 45.871 45.100 -0.332 0.000 0.774 244 G HN 0.504 nan 8.290 nan 0.000 0.562 245 G N -0.016 108.355 108.800 -0.714 0.000 2.421 245 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.216 245 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.216 245 G C 1.873 176.258 174.900 -0.859 0.000 1.171 245 G CA 1.347 45.884 45.100 -0.940 0.000 0.775 245 G HN 0.470 nan 8.290 nan 0.000 0.543 246 C N 0.626 119.302 119.300 -1.039 0.000 2.422 246 C HA 0.001 4.459 4.460 -0.003 0.000 0.279 246 C C 3.222 177.953 174.990 -0.432 0.000 1.305 246 C CA 1.437 60.037 59.018 -0.697 0.000 1.757 246 C CB -1.030 26.263 27.740 -0.745 0.000 1.962 246 C HN 0.444 nan 8.230 nan 0.000 0.499 247 T N 0.632 114.952 114.554 -0.389 0.000 2.708 247 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 247 T C 2.099 176.653 174.700 -0.243 0.000 1.037 247 T CA 1.109 63.046 62.100 -0.271 0.000 1.146 247 T CB -0.213 68.518 68.868 -0.228 0.000 0.865 247 T HN 0.480 nan 8.240 nan 0.000 0.435 248 R N 0.918 121.275 120.500 -0.238 0.000 2.091 248 R HA 0.015 4.353 4.340 -0.003 0.000 0.238 248 R C 2.477 178.665 176.300 -0.185 0.000 1.136 248 R CA 1.046 57.038 56.100 -0.181 0.000 0.959 248 R CB -1.063 29.156 30.300 -0.136 0.000 0.856 248 R HN 0.422 nan 8.270 nan 0.000 0.437 249 L N 0.153 121.239 121.223 -0.228 0.000 2.056 249 L HA -0.116 4.223 4.340 -0.003 0.000 0.207 249 L C 2.517 179.256 176.870 -0.218 0.000 1.078 249 L CA 0.796 55.494 54.840 -0.238 0.000 0.749 249 L CB -0.485 41.343 42.059 -0.384 0.000 0.901 249 L HN -0.057 nan 8.230 nan 0.000 0.433 250 V N -0.339 119.430 119.914 -0.242 0.000 2.427 250 V HA -0.282 3.836 4.120 -0.003 0.000 0.248 250 V C 2.405 178.254 176.094 -0.409 0.000 1.051 250 V CA 1.575 63.725 62.300 -0.250 0.000 1.048 250 V CB -0.441 31.259 31.823 -0.204 0.000 0.666 250 V HN 0.506 nan 8.190 nan 0.000 0.456 251 Q N -0.021 119.562 119.800 -0.362 0.000 2.224 251 Q HA -0.135 4.204 4.340 -0.003 0.000 0.203 251 Q C 1.848 177.535 176.000 -0.522 0.000 0.970 251 Q CA 1.784 57.332 55.803 -0.425 0.000 0.865 251 Q CB -0.142 28.447 28.738 -0.249 0.000 0.922 251 Q HN 0.810 nan 8.270 nan 0.000 0.445 252 T N -3.751 110.592 114.554 -0.351 0.000 3.176 252 T HA 0.189 4.537 4.350 -0.003 0.000 0.263 252 T C -0.029 174.682 174.700 0.018 0.000 1.021 252 T CA -0.551 61.463 62.100 -0.142 0.000 0.905 252 T CB -0.275 68.586 68.868 -0.011 0.000 1.057 252 T HN 0.199 nan 8.240 nan 0.000 0.558 253 F N 0.934 120.881 119.950 -0.004 0.000 3.067 253 F HA -0.206 4.319 4.527 -0.003 0.000 0.279 253 F C 1.056 176.873 175.800 0.027 0.000 0.945 253 F CA 0.381 58.382 58.000 0.001 0.000 0.948 253 F CB -2.883 36.117 39.000 -0.001 0.000 0.898 253 F HN 0.324 nan 8.300 nan 0.000 0.746 254 S N -0.606 115.160 115.700 0.110 0.000 2.629 254 S HA 0.322 4.790 4.470 -0.003 0.000 0.236 254 S C 0.089 174.770 174.600 0.134 0.000 1.010 254 S CA -0.376 57.927 58.200 0.172 0.000 0.981 254 S CB 0.496 63.799 63.200 0.173 0.000 0.919 254 S HN 0.259 nan 8.310 nan 0.000 0.514 255 L N 3.767 125.009 121.223 0.032 0.000 2.276 255 L HA 0.506 4.845 4.340 -0.003 0.000 0.286 255 L C -2.164 174.756 176.870 0.084 0.000 1.024 255 L CA -1.926 52.910 54.840 -0.006 0.000 0.826 255 L CB 0.951 42.931 42.059 -0.132 0.000 1.211 255 L HN -0.152 nan 8.230 nan 0.000 0.422 256 P HA 0.274 nan 4.420 nan 0.000 0.229 256 P C 0.269 177.568 177.300 -0.002 0.000 1.160 256 P CA 0.574 63.761 63.100 0.144 0.000 0.777 256 P CB 0.353 32.234 31.700 0.302 0.000 0.814 257 G N -1.526 107.259 108.800 -0.024 0.000 2.345 257 G HA2 0.420 4.378 3.960 -0.003 0.000 0.285 257 G HA3 0.420 4.378 3.960 -0.003 0.000 0.285 257 G C -1.766 173.102 174.900 -0.055 0.000 1.297 257 G CA -0.120 44.928 45.100 -0.088 0.000 0.875 257 G HN 0.199 nan 8.290 nan 0.000 0.506 258 V N -2.572 117.283 119.914 -0.098 0.000 3.232 258 V HA 0.960 5.078 4.120 -0.003 0.000 0.303 258 V C -0.907 175.057 176.094 -0.218 0.000 1.311 258 V CA -0.756 61.487 62.300 -0.094 0.000 1.061 258 V CB 1.557 33.331 31.823 -0.083 0.000 1.085 258 V HN 2.216 nan 8.190 nan 0.000 0.447 259 F N -0.395 119.311 119.950 -0.407 0.000 2.613 259 F HA 0.952 5.477 4.527 -0.003 0.000 0.310 259 F C -1.844 173.646 175.800 -0.516 0.000 1.085 259 F CA -1.763 55.990 58.000 -0.412 0.000 0.945 259 F CB 1.719 40.589 39.000 -0.216 0.000 1.298 259 F HN 0.476 nan 8.300 nan 0.000 0.455 260 F N 2.391 122.277 119.950 -0.107 0.000 2.551 260 F HA 0.323 4.849 4.527 -0.002 0.000 0.316 260 F C -1.052 174.937 175.800 0.315 0.000 1.089 260 F CA -0.964 57.021 58.000 -0.025 0.000 0.915 260 F CB 2.025 41.046 39.000 0.035 0.000 1.186 260 F HN 0.770 nan 8.300 nan 0.000 0.456 261 W N 6.340 127.756 121.300 0.193 0.000 2.298 261 W HA 0.402 5.061 4.660 -0.001 0.000 0.327 261 W C -1.522 175.057 176.519 0.101 0.000 0.988 261 W CA -0.646 56.794 57.345 0.158 0.000 1.448 261 W CB 1.040 30.495 29.460 -0.009 0.000 1.243 261 W HN 0.796 nan 8.180 nan 0.000 0.388 262 N N 2.425 121.054 118.700 -0.118 0.000 2.591 262 N HA 0.523 5.262 4.740 -0.003 0.000 0.263 262 N C 0.222 175.706 175.510 -0.043 0.000 1.308 262 N CA -0.243 52.661 53.050 -0.243 0.000 0.837 262 N CB 1.220 39.181 38.487 -0.877 0.000 1.548 262 N HN 0.031 nan 8.380 nan 0.000 0.493 263 A N 0.830 123.672 122.820 0.036 0.000 1.908 263 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 263 A C 1.673 179.304 177.584 0.078 0.000 1.181 263 A CA 1.461 53.621 52.037 0.206 0.000 0.627 263 A CB -1.025 18.123 19.000 0.247 0.000 0.818 263 A HN 0.788 nan 8.150 nan 0.000 0.445 264 N N 0.034 118.693 118.700 -0.069 0.000 2.104 264 N HA -0.149 4.590 4.740 -0.003 0.000 0.190 264 N C 0.813 176.268 175.510 -0.092 0.000 1.024 264 N CA 1.689 54.695 53.050 -0.073 0.000 0.853 264 N CB -0.278 38.151 38.487 -0.097 0.000 1.008 264 N HN 0.464 nan 8.380 nan 0.000 0.424 265 D N -0.092 120.241 120.400 -0.111 0.000 2.289 265 D HA 0.045 4.683 4.640 -0.003 0.000 0.207 265 D C 1.340 177.576 176.300 -0.106 0.000 0.966 265 D CA 0.501 54.445 54.000 -0.093 0.000 0.868 265 D CB 0.062 40.816 40.800 -0.077 0.000 0.943 265 D HN 0.072 nan 8.370 nan 0.000 0.514 266 S N 0.186 115.809 115.700 -0.128 0.000 2.528 266 S HA -0.044 4.424 4.470 -0.003 0.000 0.219 266 S C 2.243 176.504 174.600 -0.566 0.000 0.985 266 S CA 0.140 58.211 58.200 -0.215 0.000 0.914 266 S CB 0.387 63.560 63.200 -0.046 0.000 0.776 266 S HN 0.293 nan 8.310 nan 0.000 0.526 267 V N -0.579 118.968 119.914 -0.612 0.000 2.667 267 V HA 0.146 4.264 4.120 -0.003 0.000 0.252 267 V C 0.443 176.319 176.094 -0.364 0.000 1.065 267 V CA 0.677 62.550 62.300 -0.712 0.000 1.083 267 V CB -0.552 31.030 31.823 -0.402 0.000 0.692 267 V HN 0.247 nan 8.190 nan 0.000 0.468 268 I N 2.764 123.195 120.570 -0.232 0.000 2.291 268 I HA 0.492 4.660 4.170 -0.003 0.000 0.290 268 I C -2.486 173.566 176.117 -0.108 0.000 1.050 268 I CA -3.413 57.806 61.300 -0.134 0.000 1.245 268 I CB 0.016 37.966 38.000 -0.085 0.000 1.405 268 I HN 0.202 nan 8.210 nan 0.000 0.478 269 P HA 0.149 nan 4.420 nan 0.000 0.268 269 P C 0.585 177.866 177.300 -0.032 0.000 1.204 269 P CA -0.153 62.913 63.100 -0.057 0.000 0.768 269 P CB 0.900 32.573 31.700 -0.045 0.000 0.842 270 K N 2.375 122.766 120.400 -0.016 0.000 2.284 270 K HA 0.082 4.401 4.320 -0.003 0.000 0.198 270 K C 0.517 177.120 176.600 0.004 0.000 1.048 270 K CA 0.772 57.059 56.287 -0.001 0.000 0.987 270 K CB 0.339 32.850 32.500 0.018 0.000 0.800 270 K HN 0.495 nan 8.250 nan 0.000 0.486 271 R N 1.582 122.084 120.500 0.003 0.000 2.599 271 R HA 0.215 4.553 4.340 -0.003 0.000 0.295 271 R C -0.589 175.710 176.300 -0.002 0.000 0.963 271 R CA -0.674 55.429 56.100 0.004 0.000 0.883 271 R CB 1.594 31.899 30.300 0.008 0.000 1.171 271 R HN 0.021 nan 8.270 nan 0.000 0.450 272 D N 1.032 121.431 120.400 -0.002 0.000 2.458 272 D HA 0.027 4.666 4.640 -0.003 0.000 0.243 272 D C 0.919 177.216 176.300 -0.004 0.000 1.146 272 D CA 1.959 55.957 54.000 -0.004 0.000 0.877 272 D CB 0.883 41.681 40.800 -0.003 0.000 1.176 272 D HN 0.806 nan 8.370 nan 0.000 0.461 273 G N 3.630 112.427 108.800 -0.006 0.000 2.213 273 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.226 273 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.226 273 G C 0.089 174.985 174.900 -0.006 0.000 0.992 273 G CA -0.075 45.022 45.100 -0.005 0.000 0.632 273 G HN 0.585 nan 8.290 nan 0.000 0.511 274 D N 1.943 122.338 120.400 -0.008 0.000 2.390 274 D HA 0.446 5.084 4.640 -0.003 0.000 0.249 274 D C 1.015 177.305 176.300 -0.017 0.000 1.144 274 D CA 0.200 54.194 54.000 -0.010 0.000 0.880 274 D CB 0.939 41.732 40.800 -0.011 0.000 1.182 274 D HN 0.760 nan 8.370 nan 0.000 0.451 275 K N 1.769 122.163 120.400 -0.010 0.000 2.126 275 K HA 0.494 4.813 4.320 -0.003 0.000 0.257 275 K C -2.609 173.973 176.600 -0.031 0.000 1.007 275 K CA -1.554 54.728 56.287 -0.008 0.000 0.928 275 K CB 0.143 32.650 32.500 0.013 0.000 1.013 275 K HN 0.020 nan 8.250 nan 0.000 0.473 276 P HA -0.014 nan 4.420 nan 0.000 0.268 276 P C -0.857 176.382 177.300 -0.102 0.000 1.205 276 P CA -0.029 62.951 63.100 -0.199 0.000 0.771 276 P CB -0.080 31.503 31.700 -0.195 0.000 0.858 277 F N -0.765 119.171 119.950 -0.023 0.000 3.057 277 F HA -0.223 4.302 4.527 -0.003 0.000 0.287 277 F C 1.527 177.286 175.800 -0.068 0.000 0.834 277 F CA 0.107 58.076 58.000 -0.051 0.000 1.147 277 F CB -2.554 36.417 39.000 -0.048 0.000 1.245 277 F HN 0.339 nan 8.300 nan 0.000 0.509 278 I N -0.524 120.076 120.570 0.050 0.000 2.151 278 I HA -0.333 3.835 4.170 -0.003 0.000 0.243 278 I C 2.041 178.167 176.117 0.015 0.000 1.080 278 I CA 2.087 63.404 61.300 0.028 0.000 1.339 278 I CB -0.083 37.923 38.000 0.010 0.000 1.039 278 I HN 0.121 nan 8.210 nan 0.000 0.409 279 V N 0.842 120.759 119.914 0.006 0.000 2.307 279 V HA -0.256 3.862 4.120 -0.003 0.000 0.245 279 V C 2.342 178.367 176.094 -0.114 0.000 1.045 279 V CA 2.061 64.362 62.300 0.001 0.000 1.024 279 V CB -0.973 30.914 31.823 0.107 0.000 0.651 279 V HN 0.394 nan 8.190 nan 0.000 0.449 280 E N 0.774 120.766 120.200 -0.347 0.000 2.070 280 E HA -0.201 4.147 4.350 -0.003 0.000 0.197 280 E C 2.112 178.689 176.600 -0.039 0.000 1.004 280 E CA 1.470 57.681 56.400 -0.316 0.000 0.805 280 E CB -0.529 29.106 29.700 -0.108 0.000 0.744 280 E HN 0.507 nan 8.360 nan 0.000 0.451 281 L N 0.383 121.579 121.223 -0.045 0.000 2.083 281 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 281 L C 2.321 179.176 176.870 -0.024 0.000 1.083 281 L CA 1.456 56.261 54.840 -0.058 0.000 0.752 281 L CB -0.721 41.320 42.059 -0.031 0.000 0.899 281 L HN 0.203 nan 8.230 nan 0.000 0.433 282 T N 0.082 114.639 114.554 0.005 0.000 2.708 282 T HA -0.147 4.202 4.350 -0.003 0.000 0.266 282 T C 1.943 176.669 174.700 0.042 0.000 1.037 282 T CA 0.924 63.031 62.100 0.012 0.000 1.146 282 T CB -0.134 68.739 68.868 0.008 0.000 0.865 282 T HN 0.068 nan 8.240 nan 0.000 0.435 283 L N 1.262 122.565 121.223 0.133 0.000 2.141 283 L HA -0.040 4.298 4.340 -0.003 0.000 0.209 283 L C 2.560 179.529 176.870 0.166 0.000 1.094 283 L CA 1.672 56.641 54.840 0.214 0.000 0.763 283 L CB -1.165 41.193 42.059 0.498 0.000 0.908 283 L HN 0.429 nan 8.230 nan 0.000 0.437 284 Q N -1.169 118.683 119.800 0.088 0.000 2.079 284 Q HA -0.209 4.129 4.340 -0.003 0.000 0.200 284 Q C 2.141 178.127 176.000 -0.024 0.000 0.974 284 Q CA 1.146 56.930 55.803 -0.031 0.000 0.840 284 Q CB -0.007 28.597 28.738 -0.224 0.000 0.898 284 Q HN 0.572 nan 8.270 nan 0.000 0.430 285 Q N 0.411 120.196 119.800 -0.025 0.000 2.020 285 Q HA -0.186 4.152 4.340 -0.003 0.000 0.202 285 Q C 2.334 178.321 176.000 -0.022 0.000 0.982 285 Q CA 1.453 57.239 55.803 -0.028 0.000 0.838 285 Q CB -0.270 28.450 28.738 -0.030 0.000 0.899 285 Q HN 0.372 nan 8.270 nan 0.000 0.423 286 L N -1.163 120.048 121.223 -0.019 0.000 2.141 286 L HA -0.101 4.238 4.340 -0.003 0.000 0.209 286 L C 1.906 178.761 176.870 -0.026 0.000 1.094 286 L CA 1.600 56.418 54.840 -0.038 0.000 0.763 286 L CB -0.654 41.367 42.059 -0.065 0.000 0.908 286 L HN 0.069 nan 8.230 nan 0.000 0.437 287 L N -0.244 120.983 121.223 0.006 0.000 2.156 287 L HA -0.001 4.338 4.340 -0.003 0.000 0.208 287 L C 2.640 179.522 176.870 0.020 0.000 1.095 287 L CA 0.840 55.694 54.840 0.023 0.000 0.770 287 L CB -0.767 41.334 42.059 0.070 0.000 0.914 287 L HN 0.481 nan 8.230 nan 0.000 0.439 288 A N 0.294 123.119 122.820 0.008 0.000 1.903 288 A HA 0.306 4.624 4.320 -0.003 0.000 0.217 288 A C 1.575 179.164 177.584 0.008 0.000 1.387 288 A CA 0.569 52.610 52.037 0.007 0.000 0.604 288 A CB -0.982 18.014 19.000 -0.008 0.000 1.043 288 A HN 0.251 nan 8.150 nan 0.000 0.481 289 A N 0.000 122.818 122.820 -0.003 0.000 2.254 289 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 289 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 289 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486