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 1kyi_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG QVVVGGDGQV SLGNTVMKGN ARKVRRLYNG KVLAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LLKSAVELAK DWRTDRALRK LEAMLIVADE DATA SEQUENCE KESLIITGIG DVVQPEEDQI LAIGSGGNYA LSAARALVEN TELSAHEIVE DATA SEQUENCE KSLRIAGDIC VFTNTNFTIE ELP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.727 174.700 0.045 0.000 1.109 1 T CA 0.000 62.129 62.100 0.049 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 T N 1.150 115.724 114.554 0.033 0.000 2.949 2 T HA 0.703 5.053 4.350 -0.000 0.000 0.300 2 T C -1.161 173.516 174.700 -0.039 0.000 0.988 2 T CA -0.345 61.760 62.100 0.009 0.000 0.993 2 T CB 0.636 69.532 68.868 0.046 0.000 0.984 2 T HN 0.475 nan 8.240 nan 0.000 0.442 3 I N 3.228 123.757 120.570 -0.067 0.000 2.466 3 I HA 0.678 4.848 4.170 -0.000 0.000 0.289 3 I C -0.649 175.411 176.117 -0.097 0.000 1.026 3 I CA -0.729 60.512 61.300 -0.099 0.000 1.078 3 I CB 1.960 39.892 38.000 -0.113 0.000 1.249 3 I HN 0.362 nan 8.210 nan 0.000 0.429 4 V N 5.255 125.100 119.914 -0.115 0.000 3.007 4 V HA 0.805 4.925 4.120 -0.000 0.000 0.311 4 V C -1.139 174.891 176.094 -0.107 0.000 1.120 4 V CA -0.191 62.047 62.300 -0.105 0.000 0.980 4 V CB 2.504 34.262 31.823 -0.108 0.000 1.033 4 V HN 0.694 nan 8.190 nan 0.000 0.429 5 S N 3.553 119.202 115.700 -0.084 0.000 2.575 5 S HA 0.825 5.295 4.470 -0.000 0.000 0.278 5 S C -1.598 172.967 174.600 -0.058 0.000 1.139 5 S CA -0.422 57.734 58.200 -0.074 0.000 0.954 5 S CB 1.625 64.790 63.200 -0.058 0.000 1.054 5 S HN 0.798 nan 8.310 nan 0.000 0.483 6 V N 4.927 124.808 119.914 -0.055 0.000 2.735 6 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 6 V C -0.186 175.894 176.094 -0.024 0.000 1.061 6 V CA -0.890 61.387 62.300 -0.039 0.000 0.913 6 V CB 2.009 33.808 31.823 -0.041 0.000 1.005 6 V HN 0.864 nan 8.190 nan 0.000 0.428 7 R N 4.167 124.659 120.500 -0.013 0.000 2.451 7 R HA 0.743 5.083 4.340 -0.000 0.000 0.307 7 R C -0.848 175.453 176.300 0.001 0.000 0.965 7 R CA -0.668 55.431 56.100 -0.002 0.000 0.865 7 R CB 1.279 31.579 30.300 -0.001 0.000 1.174 7 R HN 0.885 nan 8.270 nan 0.000 0.455 8 R N 3.682 124.186 120.500 0.007 0.000 2.522 8 R HA 0.189 4.529 4.340 -0.000 0.000 0.273 8 R C -1.266 175.042 176.300 0.013 0.000 1.133 8 R CA -0.396 55.709 56.100 0.008 0.000 0.969 8 R CB 0.919 31.222 30.300 0.006 0.000 1.235 8 R HN 0.834 nan 8.270 nan 0.000 0.433 9 N N 2.506 121.213 118.700 0.011 0.000 2.783 9 N HA -0.144 4.596 4.740 -0.000 0.000 0.247 9 N C 0.482 176.001 175.510 0.015 0.000 1.089 9 N CA 1.703 54.761 53.050 0.012 0.000 0.690 9 N CB -0.977 37.517 38.487 0.013 0.000 0.991 9 N HN 1.129 nan 8.380 nan 0.000 0.552 10 G N -1.673 107.136 108.800 0.015 0.000 2.168 10 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 10 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 10 G C -0.302 174.612 174.900 0.022 0.000 0.997 10 G CA 0.603 45.714 45.100 0.018 0.000 0.708 10 G HN 0.430 nan 8.290 nan 0.000 0.520 11 Q N -0.618 119.196 119.800 0.023 0.000 2.337 11 Q HA 0.682 5.022 4.340 -0.000 0.000 0.266 11 Q C -0.395 175.620 176.000 0.025 0.000 1.023 11 Q CA -0.629 55.191 55.803 0.029 0.000 0.829 11 Q CB 2.619 31.378 28.738 0.034 0.000 1.306 11 Q HN 0.308 nan 8.270 nan 0.000 0.449 12 V N 2.182 122.112 119.914 0.028 0.000 2.531 12 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 12 V C -0.419 175.684 176.094 0.014 0.000 1.034 12 V CA -0.731 61.580 62.300 0.018 0.000 0.865 12 V CB 2.096 33.933 31.823 0.023 0.000 0.995 12 V HN 0.490 nan 8.190 nan 0.000 0.424 13 V N 5.117 125.025 119.914 -0.009 0.000 2.656 13 V HA 0.643 4.763 4.120 -0.000 0.000 0.307 13 V C -0.562 175.493 176.094 -0.064 0.000 1.051 13 V CA -0.659 61.620 62.300 -0.035 0.000 0.893 13 V CB 2.326 34.108 31.823 -0.068 0.000 0.999 13 V HN 0.580 nan 8.190 nan 0.000 0.426 14 V N 2.869 122.740 119.914 -0.072 0.000 2.531 14 V HA 0.942 5.062 4.120 -0.000 0.000 0.301 14 V C 0.329 176.352 176.094 -0.119 0.000 1.034 14 V CA -0.027 62.220 62.300 -0.087 0.000 0.865 14 V CB 1.850 33.637 31.823 -0.059 0.000 0.995 14 V HN 1.067 nan 8.190 nan 0.000 0.424 15 G N 2.163 110.873 108.800 -0.151 0.000 2.660 15 G HA2 0.851 4.811 3.960 -0.000 0.000 0.294 15 G HA3 0.851 4.811 3.960 -0.000 0.000 0.294 15 G C -0.682 174.116 174.900 -0.170 0.000 1.369 15 G CA -0.211 44.785 45.100 -0.173 0.000 0.912 15 G HN 1.138 nan 8.290 nan 0.000 0.479 16 G N -0.229 108.495 108.800 -0.127 0.000 2.646 16 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 16 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 16 G C -0.845 174.102 174.900 0.077 0.000 1.445 16 G CA -0.248 44.806 45.100 -0.076 0.000 0.814 16 G HN 0.800 nan 8.290 nan 0.000 0.495 17 D N -1.087 119.400 120.400 0.145 0.000 2.376 17 D HA 0.468 5.108 4.640 -0.000 0.000 0.268 17 D C 0.693 177.045 176.300 0.086 0.000 1.252 17 D CA 0.144 54.288 54.000 0.240 0.000 1.041 17 D CB 1.431 42.365 40.800 0.224 0.000 1.109 17 D HN 0.905 nan 8.370 nan 0.000 0.552 18 G N -0.784 108.050 108.800 0.056 0.000 4.683 18 G HA2 0.059 4.019 3.960 -0.000 0.000 0.273 18 G HA3 0.059 4.019 3.960 -0.000 0.000 0.273 18 G C -0.300 174.616 174.900 0.028 0.000 1.065 18 G CA -0.371 44.742 45.100 0.022 0.000 0.837 18 G HN 0.428 nan 8.290 nan 0.000 0.526 19 Q N 1.397 121.226 119.800 0.047 0.000 2.430 19 Q HA 0.426 4.766 4.340 -0.000 0.000 0.245 19 Q C -0.869 175.170 176.000 0.065 0.000 1.021 19 Q CA -0.301 55.538 55.803 0.060 0.000 0.867 19 Q CB 1.616 30.406 28.738 0.087 0.000 1.210 19 Q HN 0.046 nan 8.270 nan 0.000 0.487 20 V N 3.897 123.844 119.914 0.055 0.000 2.389 20 V HA 0.193 4.313 4.120 -0.000 0.000 0.264 20 V C -0.217 175.908 176.094 0.051 0.000 1.049 20 V CA -0.208 62.122 62.300 0.049 0.000 0.932 20 V CB 0.996 32.849 31.823 0.048 0.000 1.011 20 V HN 0.757 nan 8.190 nan 0.000 0.475 21 S N 6.255 121.978 115.700 0.039 0.000 2.449 21 S HA 0.688 5.158 4.470 -0.000 0.000 0.310 21 S C -0.692 173.910 174.600 0.003 0.000 1.096 21 S CA -0.691 57.545 58.200 0.060 0.000 1.095 21 S CB 1.756 65.055 63.200 0.165 0.000 1.007 21 S HN 0.565 nan 8.310 nan 0.000 0.474 22 L N 3.810 125.053 121.223 0.032 0.000 2.283 22 L HA 0.732 5.072 4.340 -0.000 0.000 0.281 22 L C 0.613 177.507 176.870 0.040 0.000 1.033 22 L CA 1.180 56.030 54.840 0.016 0.000 0.848 22 L CB -0.235 41.834 42.059 0.018 0.000 1.226 22 L HN 1.124 nan 8.230 nan 0.000 0.429 23 G N 4.734 113.552 108.800 0.029 0.000 2.527 23 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.268 23 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.268 23 G C 0.500 175.499 174.900 0.166 0.000 1.175 23 G CA 0.510 45.651 45.100 0.069 0.000 0.962 23 G HN 0.758 nan 8.290 nan 0.000 0.560 24 N N 1.218 120.012 118.700 0.157 0.000 2.251 24 N HA 0.369 5.109 4.740 -0.000 0.000 0.217 24 N C 0.574 176.162 175.510 0.130 0.000 1.124 24 N CA 0.641 53.806 53.050 0.191 0.000 0.843 24 N CB 0.543 39.098 38.487 0.113 0.000 1.024 24 N HN 0.856 nan 8.380 nan 0.000 0.501 25 T N -2.847 111.775 114.554 0.113 0.000 2.948 25 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 25 T C -0.228 174.527 174.700 0.092 0.000 1.019 25 T CA -0.690 61.457 62.100 0.078 0.000 1.013 25 T CB 1.891 70.789 68.868 0.051 0.000 1.117 25 T HN -0.310 nan 8.240 nan 0.000 0.533 26 V N 2.693 122.647 119.914 0.067 0.000 2.409 26 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 26 V C 0.942 177.062 176.094 0.043 0.000 1.020 26 V CA -0.725 61.614 62.300 0.066 0.000 0.848 26 V CB 1.256 33.115 31.823 0.059 0.000 0.990 26 V HN 1.090 nan 8.190 nan 0.000 0.430 27 M N 4.042 123.665 119.600 0.040 0.000 2.299 27 M HA 0.286 4.766 4.480 -0.000 0.000 0.264 27 M C 0.769 177.083 176.300 0.023 0.000 1.095 27 M CA 1.493 56.809 55.300 0.027 0.000 1.165 27 M CB 0.407 33.020 32.600 0.022 0.000 1.349 27 M HN 0.490 nan 8.290 nan 0.000 0.446 28 K N -0.917 119.500 120.400 0.028 0.000 2.464 28 K HA 0.447 4.767 4.320 -0.000 0.000 0.253 28 K C -0.086 176.530 176.600 0.025 0.000 0.933 28 K CA -0.192 56.110 56.287 0.024 0.000 0.801 28 K CB 1.855 34.371 32.500 0.026 0.000 1.271 28 K HN 0.135 nan 8.250 nan 0.000 0.430 29 G N 1.451 110.261 108.800 0.015 0.000 2.944 29 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.220 29 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.220 29 G C 0.172 175.071 174.900 -0.001 0.000 1.100 29 G CA -0.163 44.941 45.100 0.007 0.000 0.780 29 G HN 0.707 nan 8.290 nan 0.000 0.539 30 N N 0.773 119.475 118.700 0.005 0.000 2.320 30 N HA 0.473 5.213 4.740 -0.000 0.000 0.237 30 N C 0.547 176.066 175.510 0.015 0.000 1.129 30 N CA -0.077 52.975 53.050 0.003 0.000 0.854 30 N CB 0.540 39.028 38.487 0.003 0.000 1.083 30 N HN 0.186 nan 8.380 nan 0.000 0.504 31 A N 1.103 123.936 122.820 0.022 0.000 2.498 31 A HA 0.223 4.543 4.320 -0.000 0.000 0.239 31 A C 0.332 177.920 177.584 0.006 0.000 1.068 31 A CA -0.387 51.671 52.037 0.034 0.000 0.766 31 A CB 0.257 19.286 19.000 0.048 0.000 1.003 31 A HN 0.402 nan 8.150 nan 0.000 0.497 32 R N 2.243 122.746 120.500 0.005 0.000 2.287 32 R HA 0.180 4.520 4.340 -0.000 0.000 0.327 32 R C -0.199 175.980 176.300 -0.201 0.000 1.109 32 R CA -0.198 55.868 56.100 -0.056 0.000 1.013 32 R CB 0.735 31.024 30.300 -0.017 0.000 1.126 32 R HN 0.706 nan 8.270 nan 0.000 0.503 33 K N 0.756 120.974 120.400 -0.303 0.000 2.444 33 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 33 K C 0.135 176.218 176.600 -0.863 0.000 1.024 33 K CA 0.305 56.184 56.287 -0.681 0.000 1.077 33 K CB 0.707 32.936 32.500 -0.452 0.000 0.833 33 K HN 0.154 nan 8.250 nan 0.000 0.517 34 V N 1.628 121.255 119.914 -0.478 0.000 2.588 34 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 34 V C -0.463 175.517 176.094 -0.191 0.000 1.042 34 V CA -0.935 61.167 62.300 -0.331 0.000 0.877 34 V CB 1.821 33.534 31.823 -0.184 0.000 0.996 34 V HN 0.153 nan 8.190 nan 0.000 0.425 35 R N 3.120 123.561 120.500 -0.097 0.000 2.799 35 R HA 0.675 5.015 4.340 -0.000 0.000 0.270 35 R C -1.089 175.311 176.300 0.167 0.000 1.010 35 R CA -1.144 54.979 56.100 0.038 0.000 0.916 35 R CB 2.751 33.069 30.300 0.030 0.000 1.228 35 R HN 0.575 nan 8.270 nan 0.000 0.469 36 R N 1.089 121.697 120.500 0.180 0.000 2.368 36 R HA 0.510 4.850 4.340 -0.000 0.000 0.302 36 R C -0.362 176.080 176.300 0.237 0.000 1.002 36 R CA -0.475 55.736 56.100 0.186 0.000 0.929 36 R CB 0.871 31.246 30.300 0.125 0.000 1.073 36 R HN 0.308 nan 8.270 nan 0.000 0.464 37 L N 1.417 122.779 121.223 0.230 0.000 2.256 37 L HA 0.375 4.715 4.340 -0.000 0.000 0.261 37 L C -0.168 176.831 176.870 0.214 0.000 1.022 37 L CA -1.228 53.735 54.840 0.205 0.000 0.828 37 L CB 0.873 43.052 42.059 0.201 0.000 1.374 37 L HN 0.636 nan 8.230 nan 0.000 0.436 38 Y N 3.569 123.878 120.300 0.015 0.000 2.984 38 Y HA -0.347 4.203 4.550 0.000 0.000 0.193 38 Y C 0.202 176.110 175.900 0.014 0.000 1.413 38 Y CA 0.401 58.498 58.100 -0.006 0.000 0.832 38 Y CB -1.005 37.441 38.460 -0.023 0.000 1.314 38 Y HN 0.777 nan 8.280 nan 0.000 0.386 39 N N 1.669 120.276 118.700 -0.155 0.000 2.696 39 N HA -0.191 4.549 4.740 -0.000 0.000 0.256 39 N C 0.919 176.403 175.510 -0.043 0.000 1.031 39 N CA 1.636 54.591 53.050 -0.158 0.000 0.730 39 N CB -1.349 36.942 38.487 -0.328 0.000 0.894 39 N HN 1.417 nan 8.380 nan 0.000 0.544 40 G N -1.044 107.775 108.800 0.031 0.000 2.360 40 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.302 40 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.302 40 G C 1.005 175.953 174.900 0.080 0.000 0.985 40 G CA 1.903 47.042 45.100 0.065 0.000 0.767 40 G HN 1.042 nan 8.290 nan 0.000 0.513 41 K N -1.272 119.192 120.400 0.106 0.000 2.387 41 K HA 0.695 5.015 4.320 -0.000 0.000 0.198 41 K C 0.699 177.396 176.600 0.162 0.000 1.022 41 K CA 0.907 57.272 56.287 0.131 0.000 1.128 41 K CB 0.663 33.256 32.500 0.154 0.000 0.853 41 K HN 1.722 nan 8.250 nan 0.000 0.523 42 V N 0.329 120.348 119.914 0.175 0.000 2.777 42 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 42 V C -1.561 174.640 176.094 0.178 0.000 1.112 42 V CA -1.102 61.306 62.300 0.181 0.000 0.917 42 V CB 1.667 33.624 31.823 0.224 0.000 1.018 42 V HN 0.281 nan 8.190 nan 0.000 0.426 43 L N 5.825 127.132 121.223 0.140 0.000 2.357 43 L HA 0.954 5.294 4.340 -0.000 0.000 0.273 43 L C 0.292 177.241 176.870 0.131 0.000 1.080 43 L CA -0.305 54.607 54.840 0.121 0.000 0.803 43 L CB 1.620 43.717 42.059 0.063 0.000 1.174 43 L HN 0.892 nan 8.230 nan 0.000 0.443 44 A N 1.452 124.363 122.820 0.153 0.000 2.408 44 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 44 A C -0.422 177.198 177.584 0.061 0.000 1.040 44 A CA -0.309 51.831 52.037 0.172 0.000 0.707 44 A CB 1.656 20.923 19.000 0.445 0.000 1.235 44 A HN 0.772 nan 8.150 nan 0.000 0.418 45 G N 0.829 109.620 108.800 -0.015 0.000 2.542 45 G HA2 0.789 4.749 3.960 -0.000 0.000 0.311 45 G HA3 0.789 4.749 3.960 -0.000 0.000 0.311 45 G C -0.919 173.926 174.900 -0.093 0.000 1.298 45 G CA -0.631 44.348 45.100 -0.203 0.000 0.973 45 G HN 1.220 nan 8.290 nan 0.000 0.487 46 F N 0.141 119.995 119.950 -0.159 0.000 2.569 46 F HA 0.877 5.404 4.527 -0.000 0.000 0.312 46 F C 0.036 175.777 175.800 -0.098 0.000 1.109 46 F CA -1.585 56.334 58.000 -0.136 0.000 0.919 46 F CB 1.598 40.490 39.000 -0.180 0.000 1.211 46 F HN 0.703 nan 8.300 nan 0.000 0.446 47 A N 1.606 124.500 122.820 0.124 0.000 2.347 47 A HA 1.040 5.360 4.320 -0.000 0.000 0.301 47 A C 0.344 177.975 177.584 0.077 0.000 1.163 47 A CA -0.540 51.534 52.037 0.062 0.000 0.860 47 A CB 0.739 19.739 19.000 0.000 0.000 1.367 47 A HN 2.406 nan 8.150 nan 0.000 0.461 48 G N -1.577 107.243 108.800 0.032 0.000 2.500 48 G HA2 0.429 4.389 3.960 -0.000 0.000 0.209 48 G HA3 0.429 4.389 3.960 -0.000 0.000 0.209 48 G C 0.368 175.285 174.900 0.029 0.000 1.283 48 G CA -0.007 45.102 45.100 0.015 0.000 0.960 48 G HN 2.015 nan 8.290 nan 0.000 0.528 49 G N -0.397 108.417 108.800 0.023 0.000 2.403 49 G HA2 0.567 4.527 3.960 -0.000 0.000 0.259 49 G HA3 0.567 4.527 3.960 -0.000 0.000 0.259 49 G C 1.469 176.417 174.900 0.080 0.000 1.244 49 G CA 1.264 46.382 45.100 0.029 0.000 0.849 49 G HN 2.007 nan 8.290 nan 0.000 0.532 50 T N 1.440 116.052 114.554 0.096 0.000 2.505 50 T HA -0.320 4.030 4.350 -0.000 0.000 0.259 50 T C 2.602 177.416 174.700 0.190 0.000 1.158 50 T CA 2.458 64.661 62.100 0.172 0.000 1.190 50 T CB -0.840 68.088 68.868 0.100 0.000 0.864 50 T HN 0.924 nan 8.240 nan 0.000 0.413 51 A N 2.525 125.393 122.820 0.081 0.000 1.859 51 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 51 A C 2.185 179.837 177.584 0.114 0.000 1.209 51 A CA 2.489 54.566 52.037 0.066 0.000 0.639 51 A CB -1.443 17.570 19.000 0.022 0.000 0.835 51 A HN 0.617 nan 8.150 nan 0.000 0.450 52 D N -0.289 120.161 120.400 0.083 0.000 2.116 52 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 52 D C 2.251 178.591 176.300 0.067 0.000 0.998 52 D CA 1.857 55.905 54.000 0.080 0.000 0.836 52 D CB -0.507 40.327 40.800 0.058 0.000 0.951 52 D HN 0.460 nan 8.370 nan 0.000 0.449 53 A N -0.043 122.807 122.820 0.050 0.000 1.903 53 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 53 A C 2.136 179.540 177.584 -0.300 0.000 1.191 53 A CA 1.443 53.438 52.037 -0.070 0.000 0.638 53 A CB -1.128 17.901 19.000 0.049 0.000 0.823 53 A HN 0.213 nan 8.150 nan 0.000 0.451 54 F N 0.450 120.214 119.950 -0.310 0.000 2.146 54 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 54 F C 3.041 178.816 175.800 -0.041 0.000 1.096 54 F CA 1.968 59.807 58.000 -0.269 0.000 1.275 54 F CB -0.722 38.194 39.000 -0.139 0.000 1.008 54 F HN 0.399 nan 8.300 nan 0.000 0.480 55 T N -0.894 113.764 114.554 0.173 0.000 2.821 55 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 55 T C 2.145 176.923 174.700 0.131 0.000 1.046 55 T CA 1.062 63.247 62.100 0.142 0.000 1.139 55 T CB -0.640 68.299 68.868 0.118 0.000 0.871 55 T HN 0.269 nan 8.240 nan 0.000 0.454 56 L N -0.609 120.689 121.223 0.124 0.000 2.191 56 L HA 0.097 4.437 4.340 -0.000 0.000 0.212 56 L C 2.147 179.111 176.870 0.156 0.000 1.103 56 L CA 1.719 56.658 54.840 0.164 0.000 0.769 56 L CB -0.698 41.430 42.059 0.115 0.000 0.908 56 L HN 0.445 nan 8.230 nan 0.000 0.438 57 F N 0.965 120.846 119.950 -0.116 0.000 2.147 57 F HA -0.147 4.380 4.527 0.000 0.000 0.291 57 F C 2.316 178.126 175.800 0.016 0.000 1.093 57 F CA 1.317 59.244 58.000 -0.122 0.000 1.263 57 F CB -0.045 38.661 39.000 -0.490 0.000 1.036 57 F HN 0.002 nan 8.300 nan 0.000 0.481 58 E N 0.421 120.602 120.200 -0.031 0.000 2.160 58 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 58 E C 1.984 178.534 176.600 -0.083 0.000 0.991 58 E CA 1.309 57.650 56.400 -0.099 0.000 0.810 58 E CB -0.201 29.543 29.700 0.073 0.000 0.742 58 E HN 0.333 nan 8.360 nan 0.000 0.466 59 L N -0.450 120.773 121.223 -0.001 0.000 2.005 59 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 59 L C 2.009 178.878 176.870 -0.002 0.000 1.072 59 L CA 1.471 56.313 54.840 0.003 0.000 0.744 59 L CB -0.638 41.452 42.059 0.051 0.000 0.895 59 L HN 0.160 nan 8.230 nan 0.000 0.433 60 F N 0.598 120.488 119.950 -0.100 0.000 2.202 60 F HA -0.268 4.259 4.527 -0.000 0.000 0.301 60 F C 2.503 178.202 175.800 -0.169 0.000 1.082 60 F CA 1.927 59.862 58.000 -0.108 0.000 1.313 60 F CB -0.150 38.806 39.000 -0.073 0.000 1.024 60 F HN 0.317 nan 8.300 nan 0.000 0.495 61 E N 0.267 120.334 120.200 -0.221 0.000 2.047 61 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 61 E C 2.566 179.024 176.600 -0.236 0.000 0.987 61 E CA 1.795 58.018 56.400 -0.294 0.000 0.799 61 E CB -0.236 29.262 29.700 -0.337 0.000 0.752 61 E HN 0.345 nan 8.360 nan 0.000 0.449 62 R N 1.001 121.399 120.500 -0.171 0.000 2.127 62 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 62 R C 2.072 178.286 176.300 -0.142 0.000 1.134 62 R CA 1.921 57.950 56.100 -0.119 0.000 0.975 62 R CB -1.006 29.245 30.300 -0.082 0.000 0.865 62 R HN 0.047 nan 8.270 nan 0.000 0.447 63 K N 0.303 120.568 120.400 -0.224 0.000 2.025 63 K HA 0.160 4.480 4.320 -0.000 0.000 0.207 63 K C 2.103 178.510 176.600 -0.321 0.000 1.049 63 K CA 1.096 57.222 56.287 -0.268 0.000 0.933 63 K CB -0.339 31.934 32.500 -0.378 0.000 0.714 63 K HN 0.358 nan 8.250 nan 0.000 0.438 64 L N 0.899 121.814 121.223 -0.514 0.000 2.079 64 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 64 L C 2.063 178.702 176.870 -0.385 0.000 1.081 64 L CA 1.347 55.859 54.840 -0.547 0.000 0.752 64 L CB -0.369 41.339 42.059 -0.584 0.000 0.896 64 L HN 0.324 nan 8.230 nan 0.000 0.433 65 E N -0.399 119.692 120.200 -0.182 0.000 2.106 65 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 65 E C 2.110 178.684 176.600 -0.044 0.000 0.984 65 E CA 1.244 57.625 56.400 -0.033 0.000 0.806 65 E CB -0.138 29.562 29.700 0.000 0.000 0.750 65 E HN 0.527 nan 8.360 nan 0.000 0.458 66 M N -0.140 119.449 119.600 -0.018 0.000 2.562 66 M HA -0.070 4.410 4.480 -0.000 0.000 0.257 66 M C 0.233 176.447 176.300 -0.145 0.000 1.099 66 M CA 0.835 56.124 55.300 -0.018 0.000 1.099 66 M CB 0.101 32.731 32.600 0.049 0.000 1.427 66 M HN 0.005 nan 8.290 nan 0.000 0.489 67 H N -0.367 118.556 119.070 -0.246 0.000 2.528 67 H HA 0.261 4.817 4.556 -0.000 0.000 0.256 67 H C -0.371 174.651 175.328 -0.509 0.000 1.204 67 H CA -0.401 55.478 56.048 -0.280 0.000 0.955 67 H CB -0.239 29.398 29.762 -0.208 0.000 1.817 67 H HN 0.199 nan 8.280 nan 0.000 0.579 68 Q N 0.010 119.585 119.800 -0.375 0.000 2.437 68 Q HA -0.259 4.081 4.340 -0.000 0.000 0.274 68 Q C 1.151 176.705 176.000 -0.742 0.000 1.165 68 Q CA 0.769 56.304 55.803 -0.447 0.000 0.925 68 Q CB -1.800 26.651 28.738 -0.479 0.000 1.327 68 Q HN 0.870 nan 8.270 nan 0.000 0.505 69 G N 0.112 108.284 108.800 -1.047 0.000 2.203 69 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 69 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 69 G C -0.188 174.471 174.900 -0.402 0.000 1.012 69 G CA 0.439 44.883 45.100 -1.093 0.000 0.749 69 G HN 0.604 nan 8.290 nan 0.000 0.512 70 H N 0.471 119.412 119.070 -0.216 0.000 3.232 70 H HA 0.161 4.717 4.556 -0.000 0.000 0.254 70 H C 1.656 176.929 175.328 -0.091 0.000 1.213 70 H CA -0.281 55.710 56.048 -0.095 0.000 1.503 70 H CB 0.714 30.453 29.762 -0.039 0.000 1.563 70 H HN 0.163 nan 8.280 nan 0.000 0.490 71 L N 3.870 125.146 121.223 0.088 0.000 1.997 71 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 71 L C 1.931 178.889 176.870 0.147 0.000 1.074 71 L CA 1.667 56.592 54.840 0.140 0.000 0.763 71 L CB -0.432 41.723 42.059 0.160 0.000 0.890 71 L HN 0.484 nan 8.230 nan 0.000 0.434 72 L N 0.279 121.560 121.223 0.097 0.000 2.017 72 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 72 L C 2.645 179.545 176.870 0.050 0.000 1.073 72 L CA 2.128 57.009 54.840 0.070 0.000 0.745 72 L CB -0.831 41.248 42.059 0.033 0.000 0.894 72 L HN 0.413 nan 8.230 nan 0.000 0.432 73 K N -0.819 119.605 120.400 0.040 0.000 2.057 73 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 73 K C 2.076 178.606 176.600 -0.116 0.000 1.050 73 K CA 1.607 57.898 56.287 0.006 0.000 0.935 73 K CB 0.110 32.663 32.500 0.088 0.000 0.715 73 K HN 0.194 nan 8.250 nan 0.000 0.439 74 S N 0.778 116.367 115.700 -0.186 0.000 2.359 74 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 74 S C 2.040 176.570 174.600 -0.118 0.000 1.035 74 S CA 1.310 59.285 58.200 -0.375 0.000 1.018 74 S CB -0.452 62.417 63.200 -0.550 0.000 0.876 74 S HN 0.550 nan 8.310 nan 0.000 0.448 75 A N 1.291 124.202 122.820 0.151 0.000 1.873 75 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 75 A C 2.383 180.042 177.584 0.125 0.000 1.193 75 A CA 2.048 54.250 52.037 0.275 0.000 0.629 75 A CB -1.182 17.956 19.000 0.229 0.000 0.826 75 A HN 0.351 nan 8.150 nan 0.000 0.447 76 V N 0.094 120.043 119.914 0.059 0.000 2.287 76 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 76 V C 2.611 178.716 176.094 0.018 0.000 1.053 76 V CA 2.186 64.510 62.300 0.040 0.000 1.027 76 V CB -0.845 30.992 31.823 0.023 0.000 0.646 76 V HN 0.512 nan 8.190 nan 0.000 0.447 77 E N -0.104 120.064 120.200 -0.053 0.000 2.097 77 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 77 E C 2.102 178.675 176.600 -0.045 0.000 1.000 77 E CA 1.385 57.734 56.400 -0.085 0.000 0.804 77 E CB -0.476 29.063 29.700 -0.268 0.000 0.740 77 E HN 0.457 nan 8.360 nan 0.000 0.454 78 L N 0.684 121.897 121.223 -0.015 0.000 2.056 78 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 78 L C 2.172 179.139 176.870 0.162 0.000 1.078 78 L CA 2.131 57.000 54.840 0.048 0.000 0.749 78 L CB -1.083 41.072 42.059 0.159 0.000 0.901 78 L HN 0.027 nan 8.230 nan 0.000 0.433 79 A N -0.355 122.593 122.820 0.213 0.000 1.908 79 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 79 A C 2.280 180.006 177.584 0.237 0.000 1.181 79 A CA 2.046 54.255 52.037 0.287 0.000 0.627 79 A CB -0.635 18.463 19.000 0.164 0.000 0.818 79 A HN 0.519 nan 8.150 nan 0.000 0.445 80 K N -0.298 120.171 120.400 0.115 0.000 2.519 80 K HA -0.104 4.216 4.320 -0.000 0.000 0.196 80 K C 0.103 176.722 176.600 0.032 0.000 1.041 80 K CA 1.033 57.362 56.287 0.070 0.000 0.954 80 K CB -0.079 32.442 32.500 0.035 0.000 0.774 80 K HN 0.354 nan 8.250 nan 0.000 0.480 81 D N -1.312 119.076 120.400 -0.021 0.000 2.336 81 D HA -0.012 4.628 4.640 -0.000 0.000 0.228 81 D C 0.583 176.726 176.300 -0.262 0.000 1.120 81 D CA 0.299 54.191 54.000 -0.179 0.000 0.839 81 D CB 0.200 40.809 40.800 -0.319 0.000 0.932 81 D HN 0.267 nan 8.370 nan 0.000 0.509 82 W N -0.264 121.038 121.300 0.003 0.000 4.084 82 W HA 0.139 4.799 4.660 -0.000 0.000 0.203 82 W C 0.578 177.099 176.519 0.002 0.000 1.101 82 W CA -0.241 57.106 57.345 0.003 0.000 1.673 82 W CB 0.139 29.601 29.460 0.004 0.000 0.705 82 W HN -0.158 nan 8.180 nan 0.000 0.897 83 R N 1.599 122.239 120.500 0.233 0.000 4.624 83 R HA 0.101 4.441 4.340 -0.000 0.000 0.214 83 R C 0.291 176.639 176.300 0.081 0.000 2.026 83 R CA 0.626 56.805 56.100 0.133 0.000 1.676 83 R CB -0.619 29.744 30.300 0.104 0.000 1.291 83 R HN -0.049 nan 8.270 nan 0.000 0.739 84 T N -5.486 109.111 114.554 0.071 0.000 2.654 84 T HA 0.261 4.611 4.350 -0.000 0.000 0.289 84 T C 0.385 175.106 174.700 0.034 0.000 1.062 84 T CA -0.947 61.176 62.100 0.038 0.000 1.041 84 T CB 1.030 69.907 68.868 0.016 0.000 1.417 84 T HN -0.080 nan 8.240 nan 0.000 0.510 85 D N 0.585 120.997 120.400 0.019 0.000 2.077 85 D HA -0.021 4.619 4.640 -0.000 0.000 0.193 85 D C 0.716 177.026 176.300 0.016 0.000 0.989 85 D CA 1.009 55.019 54.000 0.016 0.000 0.831 85 D CB -0.075 40.730 40.800 0.008 0.000 0.979 85 D HN 0.223 nan 8.370 nan 0.000 0.449 86 R N 1.603 122.105 120.500 0.003 0.000 2.441 86 R HA 0.466 4.806 4.340 -0.000 0.000 0.300 86 R C -0.169 176.125 176.300 -0.009 0.000 1.284 86 R CA -0.330 55.768 56.100 -0.005 0.000 1.069 86 R CB -0.452 29.837 30.300 -0.018 0.000 1.087 86 R HN 0.144 nan 8.270 nan 0.000 0.519 87 A N 2.677 125.509 122.820 0.020 0.000 2.609 87 A HA -0.086 4.234 4.320 -0.000 0.000 0.235 87 A C 1.347 178.918 177.584 -0.022 0.000 1.092 87 A CA 0.095 52.161 52.037 0.047 0.000 0.780 87 A CB 0.337 19.392 19.000 0.092 0.000 1.031 87 A HN 0.835 nan 8.150 nan 0.000 0.515 88 L N -0.040 121.141 121.223 -0.071 0.000 2.388 88 L HA 0.313 4.653 4.340 -0.000 0.000 0.209 88 L C 0.991 177.851 176.870 -0.016 0.000 1.061 88 L CA 0.870 55.561 54.840 -0.249 0.000 0.834 88 L CB 0.009 41.517 42.059 -0.918 0.000 1.029 88 L HN 0.955 nan 8.230 nan 0.000 0.473 89 R N 0.439 121.076 120.500 0.228 0.000 8.442 89 R HA -0.069 4.271 4.340 -0.000 0.000 0.254 89 R C -0.835 175.731 176.300 0.444 0.000 0.801 89 R CA 0.509 56.761 56.100 0.254 0.000 2.064 89 R CB -0.914 29.475 30.300 0.148 0.000 1.182 89 R HN -0.034 nan 8.270 nan 0.000 1.003 90 K N 5.228 125.787 120.400 0.266 0.000 2.447 90 K HA 0.322 4.642 4.320 -0.000 0.000 0.281 90 K C 0.041 176.694 176.600 0.088 0.000 1.031 90 K CA 0.512 56.867 56.287 0.112 0.000 1.019 90 K CB 0.248 32.753 32.500 0.009 0.000 0.918 90 K HN 0.377 nan 8.250 nan 0.000 0.476 91 L N 2.324 123.564 121.223 0.029 0.000 2.296 91 L HA 0.286 4.626 4.340 -0.000 0.000 0.286 91 L C 0.826 177.671 176.870 -0.041 0.000 1.023 91 L CA -0.623 54.243 54.840 0.043 0.000 0.812 91 L CB 2.070 44.201 42.059 0.120 0.000 1.223 91 L HN 0.843 nan 8.230 nan 0.000 0.421 92 E N 3.685 123.875 120.200 -0.015 0.000 1.972 92 E HA 0.426 4.776 4.350 -0.000 0.000 0.292 92 E C -0.869 175.717 176.600 -0.023 0.000 1.193 92 E CA -0.182 56.199 56.400 -0.032 0.000 1.228 92 E CB 0.310 29.998 29.700 -0.020 0.000 1.167 92 E HN 0.662 nan 8.360 nan 0.000 0.479 93 A N 3.440 126.237 122.820 -0.040 0.000 2.594 93 A HA 0.550 4.870 4.320 -0.000 0.000 0.296 93 A C -1.040 176.521 177.584 -0.039 0.000 1.056 93 A CA -0.741 51.286 52.037 -0.016 0.000 0.693 93 A CB 1.345 20.354 19.000 0.015 0.000 1.278 93 A HN 0.395 nan 8.150 nan 0.000 0.408 94 M N 1.659 121.250 119.600 -0.015 0.000 2.602 94 M HA 0.637 5.117 4.480 -0.000 0.000 0.312 94 M C -1.167 175.137 176.300 0.007 0.000 1.181 94 M CA -0.486 54.794 55.300 -0.034 0.000 0.910 94 M CB 2.049 34.619 32.600 -0.050 0.000 1.723 94 M HN 0.611 nan 8.290 nan 0.000 0.459 95 L N 2.099 123.305 121.223 -0.028 0.000 2.354 95 L HA 0.670 5.010 4.340 -0.000 0.000 0.264 95 L C -1.119 175.706 176.870 -0.075 0.000 1.008 95 L CA -0.852 53.978 54.840 -0.016 0.000 0.819 95 L CB 2.689 44.708 42.059 -0.068 0.000 1.339 95 L HN 0.640 nan 8.230 nan 0.000 0.420 96 I N 2.897 123.428 120.570 -0.065 0.000 2.410 96 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 96 I C -0.542 175.522 176.117 -0.090 0.000 1.009 96 I CA -0.770 60.480 61.300 -0.082 0.000 1.111 96 I CB 2.009 39.969 38.000 -0.067 0.000 1.262 96 I HN 0.263 nan 8.210 nan 0.000 0.443 97 V N 3.295 123.130 119.914 -0.130 0.000 2.769 97 V HA 1.037 5.157 4.120 -0.000 0.000 0.312 97 V C -0.402 175.676 176.094 -0.026 0.000 1.061 97 V CA -0.453 61.779 62.300 -0.114 0.000 0.931 97 V CB 1.703 33.314 31.823 -0.354 0.000 1.010 97 V HN 0.808 nan 8.190 nan 0.000 0.433 98 A N 2.981 125.823 122.820 0.036 0.000 2.566 98 A HA 0.841 5.161 4.320 -0.000 0.000 0.297 98 A C -1.355 176.280 177.584 0.085 0.000 1.059 98 A CA -0.168 51.900 52.037 0.051 0.000 0.691 98 A CB 1.832 20.847 19.000 0.024 0.000 1.282 98 A HN 1.344 nan 8.150 nan 0.000 0.401 99 D N 0.597 121.048 120.400 0.085 0.000 2.614 99 D HA 0.608 5.248 4.640 -0.000 0.000 0.264 99 D C 0.990 177.333 176.300 0.071 0.000 1.092 99 D CA 0.231 54.288 54.000 0.094 0.000 1.071 99 D CB 0.360 41.230 40.800 0.116 0.000 1.443 99 D HN 0.620 nan 8.370 nan 0.000 0.528 100 E N -0.283 119.960 120.200 0.072 0.000 2.108 100 E HA -0.258 4.092 4.350 -0.000 0.000 0.203 100 E C 2.048 178.676 176.600 0.047 0.000 1.022 100 E CA 3.740 60.174 56.400 0.056 0.000 0.823 100 E CB -1.443 28.292 29.700 0.058 0.000 0.744 100 E HN 0.767 nan 8.360 nan 0.000 0.456 101 K N 0.081 120.511 120.400 0.050 0.000 2.044 101 K HA 0.149 4.468 4.320 -0.000 0.000 0.204 101 K C 1.457 178.077 176.600 0.033 0.000 1.045 101 K CA 1.196 57.506 56.287 0.038 0.000 0.951 101 K CB 0.242 32.765 32.500 0.037 0.000 0.738 101 K HN 0.423 nan 8.250 nan 0.000 0.443 102 E N -0.493 119.731 120.200 0.041 0.000 2.281 102 E HA 0.576 4.926 4.350 -0.000 0.000 0.262 102 E C -1.253 175.366 176.600 0.032 0.000 0.933 102 E CA -0.752 55.669 56.400 0.034 0.000 0.809 102 E CB 2.082 31.805 29.700 0.037 0.000 1.242 102 E HN 0.223 nan 8.360 nan 0.000 0.418 103 S N 0.850 116.560 115.700 0.017 0.000 2.532 103 S HA 0.647 5.117 4.470 -0.000 0.000 0.299 103 S C -1.119 173.477 174.600 -0.006 0.000 1.105 103 S CA -0.562 57.640 58.200 0.003 0.000 1.018 103 S CB 1.029 64.225 63.200 -0.006 0.000 1.021 103 S HN 0.238 nan 8.310 nan 0.000 0.483 104 L N 2.688 123.898 121.223 -0.023 0.000 2.424 104 L HA 0.655 4.995 4.340 -0.000 0.000 0.258 104 L C -1.173 175.656 176.870 -0.069 0.000 0.995 104 L CA -0.507 54.312 54.840 -0.035 0.000 0.821 104 L CB 2.015 44.061 42.059 -0.022 0.000 1.383 104 L HN 0.753 nan 8.230 nan 0.000 0.410 105 I N 3.334 123.865 120.570 -0.065 0.000 2.418 105 I HA 0.552 4.722 4.170 -0.000 0.000 0.287 105 I C -1.289 174.777 176.117 -0.084 0.000 1.008 105 I CA -0.375 60.877 61.300 -0.080 0.000 1.104 105 I CB 0.992 38.953 38.000 -0.065 0.000 1.264 105 I HN 0.476 nan 8.210 nan 0.000 0.438 106 I N 6.702 127.204 120.570 -0.113 0.000 2.441 106 I HA 0.393 4.563 4.170 -0.000 0.000 0.295 106 I C 0.294 176.348 176.117 -0.105 0.000 0.994 106 I CA -0.439 60.802 61.300 -0.099 0.000 1.144 106 I CB 2.274 40.197 38.000 -0.127 0.000 1.314 106 I HN 0.578 nan 8.210 nan 0.000 0.445 107 T N 0.803 115.277 114.554 -0.134 0.000 2.940 107 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 107 T C 0.909 175.384 174.700 -0.374 0.000 1.045 107 T CA -0.516 61.466 62.100 -0.197 0.000 1.018 107 T CB 1.758 70.510 68.868 -0.193 0.000 1.151 107 T HN 0.700 nan 8.240 nan 0.000 0.529 108 G N 0.055 108.609 108.800 -0.409 0.000 2.956 108 G HA2 0.203 4.163 3.960 -0.000 0.000 0.207 108 G HA3 0.203 4.163 3.960 -0.000 0.000 0.207 108 G C 1.053 175.209 174.900 -1.240 0.000 1.162 108 G CA 0.380 45.081 45.100 -0.665 0.000 0.796 108 G HN 0.968 nan 8.290 nan 0.000 0.527 109 I N -3.804 116.113 120.570 -1.088 0.000 4.050 109 I HA 0.485 4.655 4.170 -0.000 0.000 0.327 109 I C 0.738 176.347 176.117 -0.847 0.000 1.473 109 I CA -0.248 60.430 61.300 -1.037 0.000 1.124 109 I CB 0.151 37.888 38.000 -0.438 0.000 1.129 109 I HN 0.032 nan 8.210 nan 0.000 0.428 110 G N 3.532 111.792 108.800 -0.901 0.000 2.883 110 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.219 110 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.219 110 G C -1.033 173.840 174.900 -0.045 0.000 0.908 110 G CA 0.213 45.228 45.100 -0.142 0.000 0.978 110 G HN 0.938 nan 8.290 nan 0.000 0.365 111 D N -1.211 119.161 120.400 -0.046 0.000 2.414 111 D HA 0.394 5.034 4.640 -0.000 0.000 0.187 111 D C -0.166 176.119 176.300 -0.026 0.000 1.255 111 D CA -0.076 53.908 54.000 -0.026 0.000 0.825 111 D CB 0.450 41.217 40.800 -0.056 0.000 1.912 111 D HN 1.408 nan 8.370 nan 0.000 0.530 112 V N -0.328 119.587 119.914 0.001 0.000 2.481 112 V HA 0.890 5.010 4.120 -0.000 0.000 0.286 112 V C -0.584 175.502 176.094 -0.014 0.000 1.042 112 V CA -0.425 61.873 62.300 -0.003 0.000 0.928 112 V CB 1.541 33.379 31.823 0.025 0.000 0.986 112 V HN 0.474 nan 8.190 nan 0.000 0.462 113 V N 5.288 125.187 119.914 -0.025 0.000 2.588 113 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 113 V C -0.039 176.041 176.094 -0.023 0.000 1.042 113 V CA -0.533 61.752 62.300 -0.026 0.000 0.877 113 V CB 1.544 33.345 31.823 -0.036 0.000 0.996 113 V HN 1.051 nan 8.190 nan 0.000 0.425 114 Q N 3.719 123.509 119.800 -0.017 0.000 2.221 114 Q HA 0.467 4.807 4.340 -0.000 0.000 0.242 114 Q C -2.337 173.652 176.000 -0.018 0.000 0.940 114 Q CA -1.622 54.172 55.803 -0.014 0.000 0.896 114 Q CB 1.477 30.210 28.738 -0.008 0.000 1.226 114 Q HN 0.508 nan 8.270 nan 0.000 0.463 115 P HA 0.045 nan 4.420 nan 0.000 0.275 115 P C -0.617 176.673 177.300 -0.016 0.000 1.266 115 P CA -0.272 62.816 63.100 -0.020 0.000 0.793 115 P CB 0.672 32.360 31.700 -0.019 0.000 1.074 116 E N -0.357 119.833 120.200 -0.017 0.000 2.622 116 E HA 0.166 4.516 4.350 -0.000 0.000 0.255 116 E C 1.913 178.506 176.600 -0.011 0.000 1.313 116 E CA -0.014 56.378 56.400 -0.013 0.000 1.011 116 E CB 0.112 29.803 29.700 -0.014 0.000 1.173 116 E HN 0.495 nan 8.360 nan 0.000 0.601 117 E N 1.114 121.308 120.200 -0.009 0.000 2.108 117 E HA -0.317 4.033 4.350 -0.000 0.000 0.203 117 E C 1.398 177.994 176.600 -0.007 0.000 1.022 117 E CA 2.504 58.900 56.400 -0.007 0.000 0.823 117 E CB -1.427 28.270 29.700 -0.006 0.000 0.744 117 E HN 0.738 nan 8.360 nan 0.000 0.456 118 D N -1.443 118.952 120.400 -0.009 0.000 2.357 118 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 118 D C 1.096 177.390 176.300 -0.011 0.000 0.973 118 D CA 1.108 55.102 54.000 -0.009 0.000 0.912 118 D CB -0.125 40.668 40.800 -0.010 0.000 0.900 118 D HN 0.350 nan 8.370 nan 0.000 0.501 119 Q N -1.225 118.568 119.800 -0.012 0.000 2.494 119 Q HA -0.140 4.200 4.340 -0.000 0.000 0.272 119 Q C -1.223 174.766 176.000 -0.018 0.000 1.145 119 Q CA 0.532 56.327 55.803 -0.012 0.000 0.943 119 Q CB -1.658 27.075 28.738 -0.008 0.000 1.338 119 Q HN 0.672 nan 8.270 nan 0.000 0.492 120 I N 0.637 121.194 120.570 -0.022 0.000 2.404 120 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 120 I C -0.004 176.092 176.117 -0.035 0.000 0.992 120 I CA -0.877 60.405 61.300 -0.029 0.000 1.149 120 I CB 1.328 39.311 38.000 -0.029 0.000 1.315 120 I HN 0.034 nan 8.210 nan 0.000 0.446 121 L N 5.589 126.786 121.223 -0.043 0.000 2.422 121 L HA 0.893 5.233 4.340 -0.000 0.000 0.264 121 L C -0.683 176.152 176.870 -0.058 0.000 0.984 121 L CA -0.589 54.222 54.840 -0.048 0.000 0.819 121 L CB 2.200 44.230 42.059 -0.048 0.000 1.330 121 L HN 0.709 nan 8.230 nan 0.000 0.410 122 A N 3.488 126.271 122.820 -0.061 0.000 2.547 122 A HA 0.909 5.229 4.320 -0.000 0.000 0.297 122 A C -1.192 176.350 177.584 -0.071 0.000 1.056 122 A CA -0.454 51.541 52.037 -0.069 0.000 0.688 122 A CB 1.861 20.819 19.000 -0.070 0.000 1.282 122 A HN 0.711 nan 8.150 nan 0.000 0.400 123 I N -1.428 119.100 120.570 -0.071 0.000 3.174 123 I HA 0.989 5.159 4.170 -0.000 0.000 0.313 123 I C 0.231 176.311 176.117 -0.061 0.000 1.155 123 I CA -0.606 60.654 61.300 -0.067 0.000 0.977 123 I CB 2.165 40.131 38.000 -0.057 0.000 1.248 123 I HN 2.065 nan 8.210 nan 0.000 0.453 124 G N 1.743 110.510 108.800 -0.056 0.000 2.570 124 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 124 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 124 G C 0.225 175.098 174.900 -0.044 0.000 1.257 124 G CA -0.156 44.920 45.100 -0.038 0.000 0.846 124 G HN 1.368 nan 8.290 nan 0.000 0.627 125 S N -0.632 115.066 115.700 -0.005 0.000 2.387 125 S HA -0.000 4.470 4.470 -0.000 0.000 0.230 125 S C 2.132 176.716 174.600 -0.027 0.000 1.035 125 S CA 2.203 60.418 58.200 0.026 0.000 1.014 125 S CB -0.167 63.126 63.200 0.155 0.000 0.836 125 S HN 2.191 nan 8.310 nan 0.000 0.466 126 G N 0.219 109.032 108.800 0.022 0.000 3.518 126 G HA2 0.498 4.458 3.960 -0.000 0.000 0.273 126 G HA3 0.498 4.458 3.960 -0.000 0.000 0.273 126 G C 0.883 175.713 174.900 -0.117 0.000 1.199 126 G CA 0.079 45.190 45.100 0.018 0.000 0.899 126 G HN 0.543 nan 8.290 nan 0.000 0.533 127 G N 1.563 110.253 108.800 -0.184 0.000 2.433 127 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 127 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 127 G C 1.644 176.438 174.900 -0.177 0.000 1.186 127 G CA 0.671 45.682 45.100 -0.148 0.000 0.779 127 G HN 0.407 nan 8.290 nan 0.000 0.543 128 N N 0.127 118.648 118.700 -0.298 0.000 2.223 128 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 128 N C 1.893 177.329 175.510 -0.124 0.000 1.016 128 N CA 0.986 53.896 53.050 -0.234 0.000 0.863 128 N CB -0.419 37.899 38.487 -0.281 0.000 0.983 128 N HN 0.585 nan 8.380 nan 0.000 0.429 129 Y N 1.486 121.782 120.300 -0.007 0.000 2.049 129 Y HA -0.211 4.339 4.550 -0.000 0.000 0.277 129 Y C 2.729 178.617 175.900 -0.019 0.000 1.143 129 Y CA 0.863 58.958 58.100 -0.008 0.000 1.115 129 Y CB -0.428 38.033 38.460 0.001 0.000 0.975 129 Y HN 0.040 nan 8.280 nan 0.000 0.487 130 A N 0.168 123.058 122.820 0.118 0.000 1.948 130 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 130 A C 2.154 179.736 177.584 -0.004 0.000 1.177 130 A CA 1.946 53.998 52.037 0.025 0.000 0.636 130 A CB -1.084 17.902 19.000 -0.024 0.000 0.815 130 A HN 0.495 nan 8.150 nan 0.000 0.449 131 L N -0.089 121.124 121.223 -0.017 0.000 1.994 131 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 131 L C 2.541 179.408 176.870 -0.005 0.000 1.071 131 L CA 2.706 57.531 54.840 -0.026 0.000 0.745 131 L CB -0.829 41.204 42.059 -0.044 0.000 0.892 131 L HN 0.294 nan 8.230 nan 0.000 0.431 132 S N 0.028 115.740 115.700 0.020 0.000 2.353 132 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 132 S C 2.106 176.721 174.600 0.024 0.000 1.035 132 S CA 1.308 59.527 58.200 0.031 0.000 1.025 132 S CB -0.853 62.387 63.200 0.067 0.000 0.902 132 S HN 0.693 nan 8.310 nan 0.000 0.440 133 A N 1.675 124.514 122.820 0.032 0.000 1.892 133 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 133 A C 2.372 179.955 177.584 -0.002 0.000 1.188 133 A CA 2.003 54.049 52.037 0.015 0.000 0.631 133 A CB -1.222 17.787 19.000 0.016 0.000 0.822 133 A HN 0.543 nan 8.150 nan 0.000 0.447 134 A N -0.451 122.362 122.820 -0.011 0.000 1.902 134 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 134 A C 2.261 179.836 177.584 -0.015 0.000 1.181 134 A CA 1.474 53.498 52.037 -0.022 0.000 0.623 134 A CB -0.494 18.485 19.000 -0.035 0.000 0.818 134 A HN 0.534 nan 8.150 nan 0.000 0.443 135 R N -0.509 119.985 120.500 -0.010 0.000 2.081 135 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 135 R C 2.520 178.818 176.300 -0.004 0.000 1.131 135 R CA 1.237 57.332 56.100 -0.008 0.000 0.960 135 R CB -0.625 29.671 30.300 -0.006 0.000 0.856 135 R HN 0.531 nan 8.270 nan 0.000 0.436 136 A N 1.512 124.332 122.820 -0.001 0.000 1.851 136 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 136 A C 2.119 179.703 177.584 -0.001 0.000 1.195 136 A CA 1.370 53.407 52.037 0.001 0.000 0.622 136 A CB -0.572 18.431 19.000 0.004 0.000 0.831 136 A HN 0.096 nan 8.150 nan 0.000 0.444 137 L N -0.367 120.854 121.223 -0.003 0.000 2.079 137 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 137 L C 2.557 179.425 176.870 -0.003 0.000 1.081 137 L CA 1.379 56.217 54.840 -0.003 0.000 0.752 137 L CB -0.943 41.112 42.059 -0.006 0.000 0.896 137 L HN 0.212 nan 8.230 nan 0.000 0.433 138 V N -0.760 119.151 119.914 -0.006 0.000 2.427 138 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 138 V C 2.244 178.336 176.094 -0.003 0.000 1.051 138 V CA 1.479 63.776 62.300 -0.005 0.000 1.048 138 V CB -0.481 31.337 31.823 -0.008 0.000 0.666 138 V HN 0.498 nan 8.190 nan 0.000 0.456 139 E N 0.049 120.248 120.200 -0.003 0.000 2.371 139 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 139 E C 1.023 177.623 176.600 -0.000 0.000 1.012 139 E CA 0.521 56.920 56.400 -0.001 0.000 0.860 139 E CB 0.040 29.739 29.700 -0.002 0.000 0.811 139 E HN 0.570 nan 8.360 nan 0.000 0.502 140 N N 0.457 119.157 118.700 0.000 0.000 2.197 140 N HA 0.032 4.772 4.740 -0.000 0.000 0.228 140 N C -0.145 175.366 175.510 0.002 0.000 1.212 140 N CA 0.355 53.406 53.050 0.001 0.000 0.883 140 N CB 1.545 40.033 38.487 0.001 0.000 1.107 140 N HN 0.105 nan 8.380 nan 0.000 0.519 141 T N -2.609 111.946 114.554 0.002 0.000 2.731 141 T HA 0.345 4.695 4.350 -0.000 0.000 0.300 141 T C -0.348 174.354 174.700 0.004 0.000 1.283 141 T CA -0.454 61.648 62.100 0.003 0.000 1.005 141 T CB 2.160 71.031 68.868 0.004 0.000 1.420 141 T HN -0.294 nan 8.240 nan 0.000 0.503 142 E N 0.499 120.702 120.200 0.005 0.000 2.501 142 E HA 0.327 4.677 4.350 -0.000 0.000 0.200 142 E C 0.404 177.010 176.600 0.009 0.000 1.016 142 E CA -0.262 56.142 56.400 0.006 0.000 0.921 142 E CB -0.050 29.653 29.700 0.005 0.000 1.034 142 E HN 0.564 nan 8.360 nan 0.000 0.468 143 L N 2.226 123.454 121.223 0.010 0.000 2.573 143 L HA -0.074 4.266 4.340 -0.000 0.000 0.290 143 L C 1.226 178.107 176.870 0.018 0.000 1.247 143 L CA 0.189 55.038 54.840 0.014 0.000 0.876 143 L CB 0.116 42.183 42.059 0.013 0.000 1.123 143 L HN 0.064 nan 8.230 nan 0.000 0.505 144 S N 2.331 118.048 115.700 0.028 0.000 2.596 144 S HA 0.265 4.735 4.470 -0.000 0.000 0.260 144 S C 1.136 175.761 174.600 0.042 0.000 1.336 144 S CA -0.189 58.033 58.200 0.037 0.000 0.993 144 S CB 1.367 64.596 63.200 0.048 0.000 0.923 144 S HN 0.695 nan 8.310 nan 0.000 0.567 145 A N 0.704 123.550 122.820 0.043 0.000 1.865 145 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 145 A C 2.120 179.720 177.584 0.027 0.000 1.191 145 A CA 2.235 54.286 52.037 0.024 0.000 0.623 145 A CB -1.965 17.049 19.000 0.022 0.000 0.826 145 A HN 1.128 nan 8.150 nan 0.000 0.444 146 H N -0.073 118.985 119.070 -0.019 0.000 2.289 146 H HA -0.188 4.368 4.556 -0.000 0.000 0.296 146 H C 2.067 177.377 175.328 -0.031 0.000 1.091 146 H CA 2.370 58.404 56.048 -0.023 0.000 1.274 146 H CB -0.070 29.686 29.762 -0.011 0.000 1.364 146 H HN 0.662 nan 8.280 nan 0.000 0.490 147 E N 0.235 120.543 120.200 0.179 0.000 2.038 147 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 147 E C 2.444 179.051 176.600 0.011 0.000 1.000 147 E CA 1.536 58.000 56.400 0.107 0.000 0.803 147 E CB -0.137 29.608 29.700 0.076 0.000 0.750 147 E HN 0.570 nan 8.360 nan 0.000 0.448 148 I N 1.134 121.700 120.570 -0.007 0.000 2.194 148 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 148 I C 2.477 178.542 176.117 -0.087 0.000 1.093 148 I CA 0.909 62.187 61.300 -0.036 0.000 1.355 148 I CB -0.486 37.497 38.000 -0.029 0.000 1.046 148 I HN 0.010 nan 8.210 nan 0.000 0.413 149 V N 1.193 121.028 119.914 -0.131 0.000 2.237 149 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 149 V C 2.620 178.542 176.094 -0.286 0.000 1.046 149 V CA 2.404 64.578 62.300 -0.211 0.000 1.007 149 V CB -0.686 30.977 31.823 -0.266 0.000 0.638 149 V HN 0.500 nan 8.190 nan 0.000 0.445 150 E N 0.816 120.847 120.200 -0.282 0.000 2.065 150 E HA -0.308 4.042 4.350 -0.000 0.000 0.201 150 E C 2.068 178.547 176.600 -0.201 0.000 1.016 150 E CA 2.275 58.514 56.400 -0.267 0.000 0.818 150 E CB -0.404 29.262 29.700 -0.057 0.000 0.749 150 E HN 0.495 nan 8.360 nan 0.000 0.453 151 K N -0.161 120.184 120.400 -0.093 0.000 1.991 151 K HA -0.067 4.253 4.320 -0.000 0.000 0.212 151 K C 2.401 178.962 176.600 -0.066 0.000 1.049 151 K CA 1.828 58.090 56.287 -0.042 0.000 0.932 151 K CB -0.299 32.192 32.500 -0.015 0.000 0.717 151 K HN 0.091 nan 8.250 nan 0.000 0.441 152 S N 1.057 116.701 115.700 -0.093 0.000 2.370 152 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 152 S C 1.853 176.391 174.600 -0.105 0.000 1.033 152 S CA 1.107 59.262 58.200 -0.075 0.000 1.011 152 S CB -0.312 62.843 63.200 -0.074 0.000 0.852 152 S HN 0.194 nan 8.310 nan 0.000 0.457 153 L N 0.895 121.960 121.223 -0.264 0.000 2.013 153 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 153 L C 2.825 179.641 176.870 -0.091 0.000 1.073 153 L CA 1.577 56.179 54.840 -0.395 0.000 0.753 153 L CB -0.360 40.986 42.059 -1.189 0.000 0.890 153 L HN 0.279 nan 8.230 nan 0.000 0.432 154 R N 0.409 120.928 120.500 0.031 0.000 2.066 154 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 154 R C 2.317 178.703 176.300 0.144 0.000 1.131 154 R CA 1.447 57.738 56.100 0.317 0.000 0.955 154 R CB -0.250 30.223 30.300 0.288 0.000 0.851 154 R HN 0.282 nan 8.270 nan 0.000 0.432 155 I N 0.729 121.339 120.570 0.067 0.000 2.399 155 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 155 I C 2.340 178.479 176.117 0.037 0.000 1.146 155 I CA 1.399 62.721 61.300 0.036 0.000 1.412 155 I CB -0.296 37.717 38.000 0.021 0.000 1.076 155 I HN 0.342 nan 8.210 nan 0.000 0.432 156 A N 0.481 123.351 122.820 0.084 0.000 1.943 156 A HA 0.087 4.407 4.320 -0.000 0.000 0.213 156 A C 2.409 180.074 177.584 0.136 0.000 1.181 156 A CA 1.106 53.230 52.037 0.144 0.000 0.653 156 A CB -1.030 18.079 19.000 0.182 0.000 0.833 156 A HN 0.409 nan 8.150 nan 0.000 0.451 157 G N -0.258 108.637 108.800 0.158 0.000 2.470 157 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 157 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 157 G C 0.887 175.826 174.900 0.065 0.000 1.121 157 G CA 1.157 46.346 45.100 0.148 0.000 0.766 157 G HN 0.423 nan 8.290 nan 0.000 0.553 158 D N 0.004 120.425 120.400 0.037 0.000 2.289 158 D HA 0.068 4.708 4.640 -0.000 0.000 0.207 158 D C 2.351 178.608 176.300 -0.073 0.000 0.966 158 D CA 0.319 54.309 54.000 -0.016 0.000 0.868 158 D CB 0.241 41.033 40.800 -0.014 0.000 0.943 158 D HN 0.430 nan 8.370 nan 0.000 0.514 159 I N -0.713 119.787 120.570 -0.117 0.000 3.172 159 I HA 0.049 4.219 4.170 -0.000 0.000 0.278 159 I C 0.891 176.916 176.117 -0.154 0.000 1.174 159 I CA -0.029 61.122 61.300 -0.249 0.000 1.445 159 I CB 0.536 38.165 38.000 -0.618 0.000 1.175 159 I HN -0.082 nan 8.210 nan 0.000 0.447 160 C N 2.771 122.070 119.300 -0.001 0.000 2.415 160 C HA 0.240 4.700 4.460 -0.000 0.000 0.369 160 C C 1.992 176.979 174.990 -0.006 0.000 1.279 160 C CA -0.718 58.358 59.018 0.098 0.000 1.886 160 C CB 0.491 28.391 27.740 0.266 0.000 2.468 160 C HN 0.379 nan 8.230 nan 0.000 0.553 161 V N 3.760 123.581 119.914 -0.155 0.000 3.510 161 V HA 0.186 4.306 4.120 -0.000 0.000 0.270 161 V C 0.753 176.642 176.094 -0.341 0.000 1.201 161 V CA 1.238 63.356 62.300 -0.302 0.000 1.166 161 V CB -1.036 30.498 31.823 -0.483 0.000 0.825 161 V HN 0.815 nan 8.190 nan 0.000 0.484 162 F N 0.260 120.241 119.950 0.052 0.000 2.706 162 F HA 0.422 4.949 4.527 -0.000 0.000 0.313 162 F C 0.976 176.805 175.800 0.048 0.000 1.096 162 F CA -0.344 57.683 58.000 0.045 0.000 1.219 162 F CB 0.276 39.303 39.000 0.045 0.000 1.051 162 F HN 0.056 nan 8.300 nan 0.000 0.568 163 T N 2.075 116.757 114.554 0.213 0.000 2.779 163 T HA 0.323 4.673 4.350 -0.000 0.000 0.280 163 T C 0.045 174.813 174.700 0.114 0.000 0.987 163 T CA -0.795 61.404 62.100 0.165 0.000 0.966 163 T CB 1.334 70.308 68.868 0.177 0.000 0.933 163 T HN 0.231 nan 8.240 nan 0.000 0.442 164 N N 0.535 119.288 118.700 0.089 0.000 2.681 164 N HA 0.352 5.092 4.740 -0.000 0.000 0.311 164 N C 0.710 176.197 175.510 -0.038 0.000 1.303 164 N CA -0.828 52.232 53.050 0.016 0.000 0.926 164 N CB 0.852 39.330 38.487 -0.015 0.000 1.136 164 N HN 0.471 nan 8.380 nan 0.000 0.592 165 T N -4.147 110.271 114.554 -0.227 0.000 3.054 165 T HA 0.095 4.445 4.350 -0.000 0.000 0.255 165 T C 0.470 174.485 174.700 -1.142 0.000 1.035 165 T CA -0.317 61.386 62.100 -0.660 0.000 0.941 165 T CB -0.465 68.144 68.868 -0.430 0.000 1.026 165 T HN 0.407 nan 8.240 nan 0.000 0.533 166 N N 1.978 120.359 118.700 -0.531 0.000 2.406 166 N HA 0.176 4.916 4.740 -0.000 0.000 0.269 166 N C -0.976 174.400 175.510 -0.223 0.000 1.210 166 N CA -0.250 52.582 53.050 -0.364 0.000 0.966 166 N CB -0.363 38.032 38.487 -0.154 0.000 1.293 166 N HN 0.411 nan 8.380 nan 0.000 0.491 167 F N 0.599 120.541 119.950 -0.015 0.000 2.378 167 F HA 0.320 4.847 4.527 0.000 0.000 0.325 167 F C 1.088 176.869 175.800 -0.032 0.000 1.097 167 F CA -0.693 57.289 58.000 -0.029 0.000 1.079 167 F CB 1.280 40.262 39.000 -0.031 0.000 1.240 167 F HN 0.065 nan 8.300 nan 0.000 0.519 168 T N 3.072 117.729 114.554 0.173 0.000 2.985 168 T HA 0.493 4.843 4.350 -0.000 0.000 0.315 168 T C -0.585 174.120 174.700 0.010 0.000 1.001 168 T CA -0.404 61.733 62.100 0.061 0.000 1.016 168 T CB 0.559 69.428 68.868 0.002 0.000 0.993 168 T HN 0.290 nan 8.240 nan 0.000 0.454 169 I N 2.564 123.140 120.570 0.011 0.000 2.474 169 I HA 0.534 4.704 4.170 -0.000 0.000 0.294 169 I C -0.296 175.816 176.117 -0.008 0.000 1.005 169 I CA -0.932 60.332 61.300 -0.059 0.000 1.113 169 I CB 1.919 39.820 38.000 -0.165 0.000 1.289 169 I HN 0.352 nan 8.210 nan 0.000 0.436 170 E N 5.596 125.781 120.200 -0.025 0.000 2.256 170 E HA 0.365 4.715 4.350 -0.000 0.000 0.268 170 E C -1.263 175.352 176.600 0.024 0.000 0.877 170 E CA -0.575 55.837 56.400 0.021 0.000 0.757 170 E CB 2.653 32.363 29.700 0.017 0.000 1.183 170 E HN 0.650 nan 8.360 nan 0.000 0.418 171 E N 2.257 122.497 120.200 0.066 0.000 2.281 171 E HA 0.610 4.960 4.350 -0.000 0.000 0.262 171 E C -0.545 176.091 176.600 0.060 0.000 0.933 171 E CA -0.957 55.484 56.400 0.068 0.000 0.809 171 E CB 1.821 31.595 29.700 0.124 0.000 1.242 171 E HN 0.206 nan 8.360 nan 0.000 0.418 172 L N 2.448 123.703 121.223 0.053 0.000 2.295 172 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 172 L C -2.211 174.687 176.870 0.046 0.000 1.018 172 L CA -1.949 52.922 54.840 0.051 0.000 0.841 172 L CB 1.285 43.376 42.059 0.053 0.000 1.218 172 L HN 0.444 nan 8.230 nan 0.000 0.424 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.121 63.100 0.036 0.000 0.800 173 P CB 0.000 31.719 31.700 0.032 0.000 0.726