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 1jjw_1_C 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 0.000 174.724 174.700 0.040 0.000 1.109 1 T CA 0.000 62.130 62.100 0.049 0.000 1.349 1 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 2 T N 3.264 117.831 114.554 0.022 0.000 3.011 2 T HA 0.625 4.975 4.350 -0.000 0.000 0.303 2 T C -1.020 173.659 174.700 -0.035 0.000 0.997 2 T CA -0.652 61.448 62.100 0.001 0.000 1.007 2 T CB 0.704 69.588 68.868 0.027 0.000 1.017 2 T HN 0.408 nan 8.240 nan 0.000 0.443 3 I N 3.380 123.921 120.570 -0.050 0.000 2.466 3 I HA 0.660 4.830 4.170 -0.000 0.000 0.289 3 I C -0.457 175.625 176.117 -0.058 0.000 1.026 3 I CA -1.040 60.226 61.300 -0.057 0.000 1.078 3 I CB 1.599 39.575 38.000 -0.041 0.000 1.249 3 I HN 0.369 nan 8.210 nan 0.000 0.429 4 V N 5.080 124.949 119.914 -0.075 0.000 2.841 4 V HA 0.714 4.834 4.120 -0.000 0.000 0.310 4 V C -0.838 175.215 176.094 -0.069 0.000 1.090 4 V CA -0.183 62.073 62.300 -0.072 0.000 0.930 4 V CB 2.421 34.191 31.823 -0.089 0.000 1.014 4 V HN 0.856 nan 8.190 nan 0.000 0.425 5 S N 4.171 119.841 115.700 -0.050 0.000 2.557 5 S HA 0.872 5.342 4.470 -0.000 0.000 0.291 5 S C -1.447 173.132 174.600 -0.035 0.000 1.116 5 S CA -0.437 57.737 58.200 -0.042 0.000 0.992 5 S CB 1.634 64.819 63.200 -0.025 0.000 1.028 5 S HN 0.808 nan 8.310 nan 0.000 0.484 6 V N 4.852 124.746 119.914 -0.033 0.000 2.789 6 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 6 V C -0.275 175.814 176.094 -0.009 0.000 1.073 6 V CA -0.891 61.396 62.300 -0.021 0.000 0.921 6 V CB 2.046 33.855 31.823 -0.025 0.000 1.009 6 V HN 0.870 nan 8.190 nan 0.000 0.426 7 R N 3.816 124.316 120.500 -0.001 0.000 2.439 7 R HA 0.716 5.056 4.340 -0.000 0.000 0.310 7 R C -0.989 175.317 176.300 0.009 0.000 0.955 7 R CA -0.662 55.442 56.100 0.007 0.000 0.853 7 R CB 1.228 31.533 30.300 0.009 0.000 1.171 7 R HN 0.738 nan 8.270 nan 0.000 0.449 8 R N 3.390 123.899 120.500 0.014 0.000 2.536 8 R HA 0.160 4.500 4.340 -0.000 0.000 0.269 8 R C -0.950 175.360 176.300 0.017 0.000 1.113 8 R CA -0.681 55.427 56.100 0.014 0.000 0.948 8 R CB 1.507 31.816 30.300 0.014 0.000 1.237 8 R HN 0.906 nan 8.270 nan 0.000 0.441 9 N N 1.314 120.023 118.700 0.015 0.000 2.727 9 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 9 N C 0.679 176.199 175.510 0.016 0.000 1.048 9 N CA 1.601 54.659 53.050 0.015 0.000 0.714 9 N CB -1.105 37.391 38.487 0.015 0.000 0.959 9 N HN 1.100 nan 8.380 nan 0.000 0.544 10 G N -0.958 107.852 108.800 0.017 0.000 2.184 10 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.264 10 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.264 10 G C -0.144 174.769 174.900 0.022 0.000 0.975 10 G CA 0.842 45.953 45.100 0.019 0.000 0.642 10 G HN 0.739 nan 8.290 nan 0.000 0.536 11 Q N 0.003 119.818 119.800 0.025 0.000 2.282 11 Q HA 0.633 4.973 4.340 -0.000 0.000 0.260 11 Q C -0.837 175.180 176.000 0.028 0.000 0.964 11 Q CA -0.775 55.047 55.803 0.031 0.000 0.880 11 Q CB 2.021 30.784 28.738 0.040 0.000 1.286 11 Q HN 0.276 nan 8.270 nan 0.000 0.445 12 V N 4.112 124.043 119.914 0.028 0.000 2.444 12 V HA 0.488 4.608 4.120 -0.000 0.000 0.294 12 V C -0.693 175.411 176.094 0.016 0.000 1.022 12 V CA -0.710 61.601 62.300 0.020 0.000 0.850 12 V CB 1.688 33.524 31.823 0.022 0.000 0.992 12 V HN 0.612 nan 8.190 nan 0.000 0.426 13 V N 5.223 125.135 119.914 -0.003 0.000 2.604 13 V HA 0.637 4.757 4.120 -0.000 0.000 0.305 13 V C -0.504 175.560 176.094 -0.049 0.000 1.043 13 V CA -0.627 61.654 62.300 -0.030 0.000 0.888 13 V CB 2.298 34.081 31.823 -0.065 0.000 0.995 13 V HN 0.596 nan 8.190 nan 0.000 0.429 14 V N 3.029 122.912 119.914 -0.052 0.000 2.531 14 V HA 0.933 5.053 4.120 -0.000 0.000 0.301 14 V C 0.359 176.414 176.094 -0.066 0.000 1.034 14 V CA -0.103 62.168 62.300 -0.048 0.000 0.865 14 V CB 1.789 33.600 31.823 -0.019 0.000 0.995 14 V HN 1.047 nan 8.190 nan 0.000 0.424 15 G N 2.039 110.787 108.800 -0.087 0.000 2.672 15 G HA2 0.855 4.815 3.960 -0.000 0.000 0.292 15 G HA3 0.855 4.815 3.960 -0.000 0.000 0.292 15 G C -0.650 174.199 174.900 -0.084 0.000 1.375 15 G CA -0.234 44.809 45.100 -0.095 0.000 0.890 15 G HN 1.108 nan 8.290 nan 0.000 0.476 16 G N -0.442 108.334 108.800 -0.040 0.000 2.684 16 G HA2 0.619 4.579 3.960 -0.000 0.000 0.290 16 G HA3 0.619 4.579 3.960 -0.000 0.000 0.290 16 G C -1.088 173.877 174.900 0.109 0.000 1.425 16 G CA -0.387 44.701 45.100 -0.020 0.000 0.822 16 G HN 0.783 nan 8.290 nan 0.000 0.482 17 D N -1.291 119.192 120.400 0.139 0.000 2.478 17 D HA 0.481 5.121 4.640 -0.000 0.000 0.274 17 D C 0.867 177.235 176.300 0.114 0.000 1.234 17 D CA 0.049 54.206 54.000 0.263 0.000 1.069 17 D CB 1.562 42.507 40.800 0.242 0.000 1.113 17 D HN 0.703 nan 8.370 nan 0.000 0.571 18 G N -1.428 107.420 108.800 0.080 0.000 3.377 18 G HA2 0.008 3.968 3.960 -0.000 0.000 0.257 18 G HA3 0.008 3.968 3.960 -0.000 0.000 0.257 18 G C 0.312 175.232 174.900 0.033 0.000 1.038 18 G CA -0.270 44.854 45.100 0.040 0.000 0.809 18 G HN 0.484 nan 8.290 nan 0.000 0.526 19 Q N 1.152 120.980 119.800 0.046 0.000 2.279 19 Q HA 0.474 4.814 4.340 -0.000 0.000 0.256 19 Q C -1.132 174.904 176.000 0.059 0.000 0.937 19 Q CA -0.157 55.680 55.803 0.057 0.000 0.933 19 Q CB 1.464 30.252 28.738 0.083 0.000 1.189 19 Q HN -0.008 nan 8.270 nan 0.000 0.417 20 V N 3.612 123.558 119.914 0.054 0.000 2.378 20 V HA 0.314 4.434 4.120 -0.000 0.000 0.288 20 V C -0.654 175.478 176.094 0.063 0.000 1.016 20 V CA -0.587 61.739 62.300 0.044 0.000 0.840 20 V CB 1.749 33.589 31.823 0.029 0.000 0.994 20 V HN 0.753 nan 8.190 nan 0.000 0.431 21 S N 5.649 121.394 115.700 0.075 0.000 2.433 21 S HA 0.599 5.069 4.470 -0.000 0.000 0.310 21 S C -0.574 174.054 174.600 0.045 0.000 1.097 21 S CA -0.406 57.864 58.200 0.116 0.000 1.103 21 S CB 1.363 64.746 63.200 0.304 0.000 0.992 21 S HN 0.570 nan 8.310 nan 0.000 0.469 22 L N 4.286 125.541 121.223 0.052 0.000 2.264 22 L HA 0.698 5.038 4.340 -0.000 0.000 0.287 22 L C 0.895 177.791 176.870 0.043 0.000 1.039 22 L CA 1.046 55.901 54.840 0.025 0.000 0.829 22 L CB -0.361 41.709 42.059 0.018 0.000 1.211 22 L HN 0.887 nan 8.230 nan 0.000 0.427 23 G N 4.464 113.281 108.800 0.029 0.000 5.426 23 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.297 23 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.297 23 G C 0.651 175.619 174.900 0.114 0.000 1.422 23 G CA 0.452 45.581 45.100 0.048 0.000 0.938 23 G HN 0.676 nan 8.290 nan 0.000 0.754 24 N N 0.826 119.612 118.700 0.144 0.000 2.278 24 N HA 0.213 4.953 4.740 -0.000 0.000 0.239 24 N C -0.121 175.468 175.510 0.133 0.000 1.411 24 N CA 0.985 54.160 53.050 0.208 0.000 0.908 24 N CB 0.870 39.441 38.487 0.141 0.000 1.307 24 N HN 1.120 nan 8.380 nan 0.000 0.522 25 T N -2.810 111.815 114.554 0.118 0.000 2.916 25 T HA 0.539 4.889 4.350 -0.000 0.000 0.292 25 T C -0.025 174.727 174.700 0.085 0.000 1.064 25 T CA -0.549 61.595 62.100 0.074 0.000 1.011 25 T CB 2.245 71.142 68.868 0.048 0.000 1.152 25 T HN -0.218 nan 8.240 nan 0.000 0.510 26 V N 3.081 123.029 119.914 0.058 0.000 2.352 26 V HA 0.366 4.486 4.120 -0.000 0.000 0.253 26 V C 1.992 178.112 176.094 0.043 0.000 1.083 26 V CA 0.606 62.940 62.300 0.057 0.000 0.993 26 V CB -0.652 31.192 31.823 0.036 0.000 1.111 26 V HN 1.125 nan 8.190 nan 0.000 0.490 27 M N 4.302 123.930 119.600 0.046 0.000 2.059 27 M HA 0.081 4.561 4.480 -0.000 0.000 0.259 27 M C 1.070 177.385 176.300 0.025 0.000 1.072 27 M CA 1.935 57.253 55.300 0.030 0.000 1.117 27 M CB -0.442 32.173 32.600 0.025 0.000 1.320 27 M HN 0.579 nan 8.290 nan 0.000 0.408 28 K N -1.709 118.708 120.400 0.029 0.000 2.477 28 K HA 0.591 4.911 4.320 -0.000 0.000 0.255 28 K C 0.499 177.116 176.600 0.028 0.000 0.952 28 K CA 0.089 56.391 56.287 0.026 0.000 0.826 28 K CB 1.863 34.379 32.500 0.027 0.000 1.331 28 K HN 0.252 nan 8.250 nan 0.000 0.437 29 G N 0.916 109.729 108.800 0.021 0.000 3.079 29 G HA2 0.002 3.962 3.960 -0.000 0.000 0.233 29 G HA3 0.002 3.962 3.960 -0.000 0.000 0.233 29 G C 0.119 175.025 174.900 0.010 0.000 1.062 29 G CA -0.188 44.921 45.100 0.014 0.000 0.809 29 G HN 0.775 nan 8.290 nan 0.000 0.535 30 N N -0.127 118.585 118.700 0.019 0.000 2.480 30 N HA 0.539 5.279 4.740 -0.000 0.000 0.281 30 N C 0.581 176.119 175.510 0.046 0.000 1.381 30 N CA -0.341 52.723 53.050 0.023 0.000 0.903 30 N CB 1.107 39.606 38.487 0.020 0.000 1.274 30 N HN 0.132 nan 8.380 nan 0.000 0.505 31 A N 1.228 124.077 122.820 0.050 0.000 2.466 31 A HA 0.233 4.553 4.320 -0.000 0.000 0.238 31 A C 0.347 177.983 177.584 0.087 0.000 1.074 31 A CA -0.143 51.939 52.037 0.075 0.000 0.774 31 A CB 0.311 19.345 19.000 0.058 0.000 1.015 31 A HN 0.551 nan 8.150 nan 0.000 0.498 32 R N 0.538 121.126 120.500 0.148 0.000 2.287 32 R HA 0.355 4.695 4.340 -0.000 0.000 0.316 32 R C 0.153 176.586 176.300 0.221 0.000 1.050 32 R CA 0.071 56.273 56.100 0.170 0.000 0.983 32 R CB 0.252 30.675 30.300 0.205 0.000 1.140 32 R HN 0.725 nan 8.270 nan 0.000 0.528 33 K N 1.663 122.086 120.400 0.038 0.000 2.379 33 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 33 K C -0.201 176.422 176.600 0.040 0.000 1.031 33 K CA 0.306 56.446 56.287 -0.246 0.000 1.037 33 K CB 0.748 32.948 32.500 -0.500 0.000 0.824 33 K HN 0.196 nan 8.250 nan 0.000 0.516 34 V N 2.346 122.349 119.914 0.149 0.000 2.555 34 V HA 0.389 4.509 4.120 -0.000 0.000 0.302 34 V C -0.297 175.908 176.094 0.185 0.000 1.038 34 V CA -1.015 61.384 62.300 0.165 0.000 0.887 34 V CB 1.695 33.559 31.823 0.069 0.000 0.991 34 V HN 0.111 nan 8.190 nan 0.000 0.434 35 R N 2.913 123.495 120.500 0.137 0.000 2.808 35 R HA 0.601 4.941 4.340 -0.000 0.000 0.272 35 R C -0.909 175.366 176.300 -0.043 0.000 0.995 35 R CA -0.945 55.193 56.100 0.063 0.000 0.917 35 R CB 2.190 32.544 30.300 0.090 0.000 1.217 35 R HN 0.615 nan 8.270 nan 0.000 0.471 36 R N 1.525 122.008 120.500 -0.028 0.000 2.265 36 R HA 0.540 4.880 4.340 -0.000 0.000 0.319 36 R C -0.091 176.180 176.300 -0.049 0.000 1.006 36 R CA -0.443 55.638 56.100 -0.032 0.000 0.880 36 R CB 0.888 31.185 30.300 -0.005 0.000 1.077 36 R HN 0.341 nan 8.270 nan 0.000 0.454 37 L N 1.742 122.942 121.223 -0.039 0.000 2.271 37 L HA 0.382 4.722 4.340 -0.000 0.000 0.265 37 L C -0.194 176.746 176.870 0.117 0.000 1.013 37 L CA -1.239 53.601 54.840 -0.001 0.000 0.820 37 L CB 0.517 42.552 42.059 -0.041 0.000 1.352 37 L HN 0.570 nan 8.230 nan 0.000 0.443 38 Y N 2.739 123.006 120.300 -0.056 0.000 3.001 38 Y HA -0.313 4.237 4.550 -0.000 0.000 0.187 38 Y C 0.738 176.608 175.900 -0.051 0.000 1.462 38 Y CA 0.699 58.762 58.100 -0.061 0.000 0.936 38 Y CB -1.506 36.910 38.460 -0.074 0.000 1.337 38 Y HN 0.841 nan 8.280 nan 0.000 0.428 39 N N 0.305 118.951 118.700 -0.091 0.000 2.735 39 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 39 N C 0.983 176.441 175.510 -0.086 0.000 1.083 39 N CA 2.298 55.266 53.050 -0.136 0.000 0.703 39 N CB -1.213 37.118 38.487 -0.259 0.000 1.005 39 N HN 1.780 nan 8.380 nan 0.000 0.550 40 G N -1.021 107.761 108.800 -0.030 0.000 2.168 40 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.263 40 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.263 40 G C 0.907 175.811 174.900 0.007 0.000 0.977 40 G CA 0.807 45.901 45.100 -0.010 0.000 0.659 40 G HN 0.473 nan 8.290 nan 0.000 0.533 41 K N -0.504 119.910 120.400 0.023 0.000 2.426 41 K HA 0.373 4.693 4.320 -0.000 0.000 0.193 41 K C 0.698 177.368 176.600 0.116 0.000 1.028 41 K CA 0.430 56.754 56.287 0.062 0.000 1.047 41 K CB 0.856 33.389 32.500 0.055 0.000 0.821 41 K HN 0.391 nan 8.250 nan 0.000 0.513 42 V N 1.846 121.832 119.914 0.120 0.000 2.735 42 V HA 0.387 4.507 4.120 -0.000 0.000 0.310 42 V C -0.399 175.715 176.094 0.033 0.000 1.061 42 V CA -0.906 61.455 62.300 0.101 0.000 0.913 42 V CB 2.556 34.468 31.823 0.149 0.000 1.005 42 V HN -0.026 nan 8.190 nan 0.000 0.428 43 L N 3.616 124.846 121.223 0.012 0.000 2.317 43 L HA 0.925 5.265 4.340 -0.000 0.000 0.281 43 L C 0.000 176.824 176.870 -0.076 0.000 1.024 43 L CA -0.498 54.326 54.840 -0.027 0.000 0.810 43 L CB 1.825 43.881 42.059 -0.005 0.000 1.240 43 L HN 0.774 nan 8.230 nan 0.000 0.427 44 A N 1.924 124.654 122.820 -0.152 0.000 2.455 44 A HA 0.863 5.183 4.320 -0.000 0.000 0.300 44 A C -0.487 177.111 177.584 0.024 0.000 1.040 44 A CA -0.346 51.559 52.037 -0.221 0.000 0.697 44 A CB 1.856 20.405 19.000 -0.752 0.000 1.265 44 A HN 0.752 nan 8.150 nan 0.000 0.407 45 G N 0.291 109.214 108.800 0.206 0.000 2.519 45 G HA2 0.829 4.789 3.960 -0.000 0.000 0.307 45 G HA3 0.829 4.789 3.960 -0.000 0.000 0.307 45 G C -0.987 174.193 174.900 0.467 0.000 1.266 45 G CA -0.602 44.686 45.100 0.314 0.000 0.970 45 G HN 1.483 nan 8.290 nan 0.000 0.481 46 F N -0.657 119.433 119.950 0.233 0.000 2.588 46 F HA 0.849 5.376 4.527 -0.000 0.000 0.310 46 F C -0.305 175.533 175.800 0.063 0.000 1.082 46 F CA -2.001 56.076 58.000 0.128 0.000 0.929 46 F CB 2.058 41.062 39.000 0.007 0.000 1.254 46 F HN 0.698 nan 8.300 nan 0.000 0.455 47 A N 2.396 125.322 122.820 0.178 0.000 2.293 47 A HA 0.915 5.235 4.320 -0.000 0.000 0.312 47 A C 0.050 177.726 177.584 0.153 0.000 1.309 47 A CA 0.041 52.118 52.037 0.066 0.000 0.839 47 A CB 0.054 19.076 19.000 0.037 0.000 1.155 47 A HN 2.222 nan 8.150 nan 0.000 0.501 48 G N 0.604 109.509 108.800 0.174 0.000 2.362 48 G HA2 0.516 4.476 3.960 -0.000 0.000 0.288 48 G HA3 0.516 4.476 3.960 -0.000 0.000 0.288 48 G C 0.117 175.115 174.900 0.164 0.000 1.305 48 G CA -0.055 45.127 45.100 0.137 0.000 0.910 48 G HN 1.530 nan 8.290 nan 0.000 0.518 49 G N -0.660 108.159 108.800 0.031 0.000 2.321 49 G HA2 0.450 4.410 3.960 -0.000 0.000 0.237 49 G HA3 0.450 4.410 3.960 -0.000 0.000 0.237 49 G C 1.206 175.997 174.900 -0.181 0.000 1.282 49 G CA 1.066 46.135 45.100 -0.052 0.000 0.886 49 G HN 1.087 nan 8.290 nan 0.000 0.528 50 T N 2.582 117.002 114.554 -0.223 0.000 2.746 50 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 50 T C 2.822 176.933 174.700 -0.980 0.000 1.039 50 T CA 1.752 63.486 62.100 -0.610 0.000 1.142 50 T CB -0.178 68.404 68.868 -0.478 0.000 0.866 50 T HN 0.676 nan 8.240 nan 0.000 0.444 51 A N 1.962 124.430 122.820 -0.587 0.000 1.873 51 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 51 A C 2.114 179.478 177.584 -0.367 0.000 1.186 51 A CA 1.701 53.470 52.037 -0.447 0.000 0.616 51 A CB -0.721 18.129 19.000 -0.250 0.000 0.823 51 A HN 0.327 nan 8.150 nan 0.000 0.442 52 D N 0.210 120.412 120.400 -0.330 0.000 2.104 52 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 52 D C 2.223 178.266 176.300 -0.429 0.000 0.994 52 D CA 1.705 55.529 54.000 -0.295 0.000 0.830 52 D CB -0.450 40.226 40.800 -0.207 0.000 0.959 52 D HN 0.419 nan 8.370 nan 0.000 0.452 53 A N 0.364 122.802 122.820 -0.638 0.000 1.877 53 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 53 A C 1.984 179.027 177.584 -0.901 0.000 1.186 53 A CA 0.990 52.423 52.037 -1.007 0.000 0.620 53 A CB -0.878 16.948 19.000 -1.955 0.000 0.822 53 A HN 0.125 nan 8.150 nan 0.000 0.443 54 F N 0.832 120.278 119.950 -0.841 0.000 2.216 54 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 54 F C 2.722 178.351 175.800 -0.284 0.000 1.085 54 F CA 1.324 59.037 58.000 -0.478 0.000 1.326 54 F CB -1.552 37.278 39.000 -0.282 0.000 1.027 54 F HN 0.159 nan 8.300 nan 0.000 0.497 55 T N 0.621 115.113 114.554 -0.104 0.000 2.737 55 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 55 T C 2.326 176.948 174.700 -0.131 0.000 1.038 55 T CA 1.081 63.118 62.100 -0.104 0.000 1.144 55 T CB -0.487 68.294 68.868 -0.145 0.000 0.866 55 T HN 0.148 nan 8.240 nan 0.000 0.434 56 L N -0.118 120.950 121.223 -0.257 0.000 2.141 56 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 56 L C 2.348 179.248 176.870 0.050 0.000 1.094 56 L CA 0.886 55.577 54.840 -0.248 0.000 0.763 56 L CB -0.524 41.218 42.059 -0.529 0.000 0.908 56 L HN 0.186 nan 8.230 nan 0.000 0.437 57 F N 0.778 120.675 119.950 -0.088 0.000 2.134 57 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 57 F C 2.533 178.356 175.800 0.039 0.000 1.097 57 F CA 1.019 59.015 58.000 -0.006 0.000 1.264 57 F CB -0.832 38.138 39.000 -0.050 0.000 1.001 57 F HN 0.160 nan 8.300 nan 0.000 0.479 58 E N -0.170 120.145 120.200 0.192 0.000 2.051 58 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 58 E C 2.181 178.834 176.600 0.088 0.000 0.991 58 E CA 1.060 57.520 56.400 0.101 0.000 0.799 58 E CB -0.462 29.267 29.700 0.049 0.000 0.748 58 E HN 0.165 nan 8.360 nan 0.000 0.449 59 L N 0.373 121.643 121.223 0.079 0.000 2.083 59 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 59 L C 2.028 178.977 176.870 0.130 0.000 1.083 59 L CA 1.447 56.329 54.840 0.070 0.000 0.752 59 L CB -0.416 41.660 42.059 0.028 0.000 0.899 59 L HN 0.078 nan 8.230 nan 0.000 0.433 60 F N 0.494 120.449 119.950 0.009 0.000 2.186 60 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 60 F C 2.340 178.117 175.800 -0.039 0.000 1.090 60 F CA 1.696 59.695 58.000 -0.002 0.000 1.307 60 F CB -0.233 38.775 39.000 0.013 0.000 1.019 60 F HN 0.218 nan 8.300 nan 0.000 0.489 61 E N -0.169 120.021 120.200 -0.016 0.000 2.153 61 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 61 E C 2.511 179.034 176.600 -0.128 0.000 0.988 61 E CA 1.224 57.549 56.400 -0.125 0.000 0.811 61 E CB -0.233 29.480 29.700 0.023 0.000 0.746 61 E HN 0.473 nan 8.360 nan 0.000 0.466 62 R N 1.690 122.156 120.500 -0.056 0.000 2.092 62 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 62 R C 1.979 178.237 176.300 -0.070 0.000 1.119 62 R CA 1.223 57.299 56.100 -0.040 0.000 0.970 62 R CB -0.703 29.595 30.300 -0.004 0.000 0.864 62 R HN -0.069 nan 8.270 nan 0.000 0.440 63 K N 0.587 120.931 120.400 -0.094 0.000 2.097 63 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 63 K C 2.205 178.724 176.600 -0.134 0.000 1.050 63 K CA 1.134 57.398 56.287 -0.037 0.000 0.938 63 K CB -0.398 32.084 32.500 -0.031 0.000 0.718 63 K HN 0.436 nan 8.250 nan 0.000 0.442 64 L N 1.093 122.046 121.223 -0.450 0.000 2.046 64 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 64 L C 2.307 178.986 176.870 -0.318 0.000 1.077 64 L CA 1.328 55.803 54.840 -0.608 0.000 0.747 64 L CB -0.364 40.981 42.059 -1.191 0.000 0.896 64 L HN 0.243 nan 8.230 nan 0.000 0.432 65 E N -0.388 119.714 120.200 -0.162 0.000 2.110 65 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 65 E C 2.285 178.842 176.600 -0.073 0.000 0.988 65 E CA 1.279 57.669 56.400 -0.016 0.000 0.804 65 E CB -0.123 29.580 29.700 0.005 0.000 0.745 65 E HN 0.481 nan 8.360 nan 0.000 0.458 66 M N -0.252 119.272 119.600 -0.126 0.000 2.175 66 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 66 M C 0.702 176.746 176.300 -0.426 0.000 1.063 66 M CA 1.363 56.504 55.300 -0.265 0.000 1.119 66 M CB 0.068 32.477 32.600 -0.318 0.000 1.377 66 M HN 0.099 nan 8.290 nan 0.000 0.415 67 H N -0.035 118.994 119.070 -0.068 0.000 2.507 67 H HA 0.194 4.750 4.556 -0.000 0.000 0.281 67 H C -0.342 174.964 175.328 -0.036 0.000 1.160 67 H CA -0.265 55.771 56.048 -0.020 0.000 0.981 67 H CB 0.067 29.828 29.762 -0.003 0.000 1.665 67 H HN 0.140 nan 8.280 nan 0.000 0.554 68 Q N 0.071 119.854 119.800 -0.029 0.000 2.457 68 Q HA -0.215 4.125 4.340 -0.000 0.000 0.283 68 Q C 1.284 177.120 176.000 -0.274 0.000 1.234 68 Q CA 1.066 56.804 55.803 -0.108 0.000 0.877 68 Q CB -2.102 26.585 28.738 -0.084 0.000 1.250 68 Q HN 1.005 nan 8.270 nan 0.000 0.481 69 G N -0.059 108.612 108.800 -0.214 0.000 2.168 69 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 69 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 69 G C -0.053 174.667 174.900 -0.300 0.000 0.997 69 G CA 0.570 45.480 45.100 -0.317 0.000 0.708 69 G HN 0.578 nan 8.290 nan 0.000 0.520 70 H N -0.018 119.018 119.070 -0.057 0.000 2.800 70 H HA 0.257 4.813 4.556 0.000 0.000 0.291 70 H C 1.606 176.901 175.328 -0.056 0.000 1.076 70 H CA 0.028 56.061 56.048 -0.026 0.000 1.452 70 H CB 1.160 30.926 29.762 0.006 0.000 1.461 70 H HN 0.168 nan 8.280 nan 0.000 0.488 71 L N 3.544 124.823 121.223 0.093 0.000 1.989 71 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 71 L C 2.147 179.107 176.870 0.150 0.000 1.071 71 L CA 1.209 56.122 54.840 0.121 0.000 0.749 71 L CB -0.064 42.082 42.059 0.144 0.000 0.890 71 L HN 0.430 nan 8.230 nan 0.000 0.431 72 L N 0.786 122.070 121.223 0.103 0.000 2.017 72 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 72 L C 2.919 179.812 176.870 0.038 0.000 1.073 72 L CA 2.770 57.652 54.840 0.069 0.000 0.745 72 L CB -1.032 41.049 42.059 0.036 0.000 0.894 72 L HN 0.185 nan 8.230 nan 0.000 0.432 73 K N -1.035 119.367 120.400 0.004 0.000 2.032 73 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 73 K C 2.148 178.644 176.600 -0.175 0.000 1.048 73 K CA 2.057 58.285 56.287 -0.098 0.000 0.927 73 K CB -1.594 30.843 32.500 -0.105 0.000 0.712 73 K HN 0.591 nan 8.250 nan 0.000 0.441 74 S N 0.310 115.951 115.700 -0.098 0.000 2.382 74 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 74 S C 2.550 177.267 174.600 0.195 0.000 1.027 74 S CA 1.017 59.171 58.200 -0.076 0.000 0.991 74 S CB -0.357 62.685 63.200 -0.263 0.000 0.823 74 S HN 0.797 nan 8.310 nan 0.000 0.469 75 A N 1.145 124.161 122.820 0.327 0.000 1.898 75 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 75 A C 2.334 180.014 177.584 0.159 0.000 1.181 75 A CA 1.363 53.587 52.037 0.312 0.000 0.620 75 A CB -0.878 18.235 19.000 0.189 0.000 0.819 75 A HN 0.335 nan 8.150 nan 0.000 0.442 76 V N 0.369 120.330 119.914 0.077 0.000 2.343 76 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 76 V C 2.542 178.661 176.094 0.041 0.000 1.051 76 V CA 2.094 64.417 62.300 0.038 0.000 1.036 76 V CB -0.663 31.158 31.823 -0.004 0.000 0.654 76 V HN 0.517 nan 8.190 nan 0.000 0.451 77 E N -0.251 119.952 120.200 0.006 0.000 2.106 77 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 77 E C 2.086 178.752 176.600 0.109 0.000 0.984 77 E CA 1.019 57.432 56.400 0.022 0.000 0.806 77 E CB -0.342 29.323 29.700 -0.059 0.000 0.750 77 E HN 0.482 nan 8.360 nan 0.000 0.458 78 L N 0.953 122.279 121.223 0.172 0.000 2.027 78 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 78 L C 2.211 179.243 176.870 0.270 0.000 1.074 78 L CA 2.016 56.994 54.840 0.231 0.000 0.745 78 L CB -0.778 41.469 42.059 0.315 0.000 0.898 78 L HN 0.021 nan 8.230 nan 0.000 0.433 79 A N -0.510 122.456 122.820 0.244 0.000 1.940 79 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 79 A C 2.331 180.007 177.584 0.153 0.000 1.176 79 A CA 2.030 54.196 52.037 0.216 0.000 0.631 79 A CB -0.538 18.520 19.000 0.098 0.000 0.814 79 A HN 0.536 nan 8.150 nan 0.000 0.446 80 K N -0.587 119.882 120.400 0.116 0.000 2.057 80 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 80 K C 1.553 178.221 176.600 0.114 0.000 1.050 80 K CA 1.483 57.822 56.287 0.085 0.000 0.935 80 K CB -0.263 32.274 32.500 0.061 0.000 0.715 80 K HN 0.381 nan 8.250 nan 0.000 0.439 81 D N 0.030 120.517 120.400 0.144 0.000 2.117 81 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 81 D C 1.497 177.923 176.300 0.211 0.000 0.982 81 D CA 0.672 54.758 54.000 0.143 0.000 0.828 81 D CB -0.259 40.615 40.800 0.123 0.000 0.967 81 D HN 0.261 nan 8.370 nan 0.000 0.464 82 W N 2.077 123.391 121.300 0.024 0.000 2.342 82 W HA -0.141 4.519 4.660 -0.000 0.000 0.297 82 W C 2.285 178.808 176.519 0.007 0.000 1.213 82 W CA 0.938 58.292 57.345 0.015 0.000 1.251 82 W CB -0.489 28.979 29.460 0.014 0.000 1.136 82 W HN -0.115 nan 8.180 nan 0.000 0.526 83 R N 0.218 120.819 120.500 0.168 0.000 2.115 83 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 83 R C 2.372 178.702 176.300 0.049 0.000 1.111 83 R CA 2.684 58.797 56.100 0.022 0.000 0.976 83 R CB -0.846 29.446 30.300 -0.014 0.000 0.870 83 R HN 0.249 nan 8.270 nan 0.000 0.445 84 T N -3.845 110.757 114.554 0.079 0.000 3.018 84 T HA 0.120 4.470 4.350 -0.000 0.000 0.246 84 T C 0.389 175.129 174.700 0.065 0.000 1.026 84 T CA -0.014 62.122 62.100 0.059 0.000 1.081 84 T CB -0.229 68.668 68.868 0.047 0.000 0.970 84 T HN 0.133 nan 8.240 nan 0.000 0.475 85 D N 1.457 121.908 120.400 0.087 0.000 2.450 85 D HA 0.421 5.061 4.640 -0.000 0.000 0.247 85 D C 1.664 178.005 176.300 0.068 0.000 1.162 85 D CA 0.550 54.592 54.000 0.071 0.000 0.879 85 D CB 1.108 41.951 40.800 0.073 0.000 1.163 85 D HN 0.320 nan 8.370 nan 0.000 0.472 86 R N 3.525 124.052 120.500 0.046 0.000 2.096 86 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 86 R C 2.190 178.514 176.300 0.040 0.000 1.139 86 R CA 2.291 58.413 56.100 0.038 0.000 0.952 86 R CB -1.643 28.672 30.300 0.025 0.000 0.854 86 R HN 0.667 nan 8.270 nan 0.000 0.436 87 A N 0.627 123.466 122.820 0.032 0.000 1.872 87 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 87 A C 2.507 180.111 177.584 0.034 0.000 1.187 87 A CA 1.316 53.367 52.037 0.022 0.000 0.614 87 A CB -0.206 18.798 19.000 0.006 0.000 0.826 87 A HN 0.447 nan 8.150 nan 0.000 0.442 88 L N -0.941 120.311 121.223 0.049 0.000 2.191 88 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 88 L C 2.675 179.680 176.870 0.225 0.000 1.103 88 L CA 1.064 55.947 54.840 0.072 0.000 0.769 88 L CB -0.460 41.642 42.059 0.072 0.000 0.908 88 L HN 0.355 nan 8.230 nan 0.000 0.438 89 R N 0.318 120.931 120.500 0.187 0.000 2.189 89 R HA -0.120 4.220 4.340 -0.000 0.000 0.223 89 R C 1.911 178.292 176.300 0.134 0.000 1.092 89 R CA 0.854 57.058 56.100 0.174 0.000 0.989 89 R CB -0.090 30.265 30.300 0.091 0.000 0.876 89 R HN 0.365 nan 8.270 nan 0.000 0.457 90 K N 0.405 120.864 120.400 0.098 0.000 2.459 90 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 90 K C 0.097 176.741 176.600 0.074 0.000 1.030 90 K CA 0.319 56.644 56.287 0.063 0.000 1.026 90 K CB 0.259 32.777 32.500 0.031 0.000 0.809 90 K HN 0.110 nan 8.250 nan 0.000 0.504 91 L N 2.477 123.773 121.223 0.122 0.000 2.295 91 L HA 0.159 4.499 4.340 -0.000 0.000 0.288 91 L C 0.294 177.316 176.870 0.254 0.000 1.079 91 L CA -0.394 54.509 54.840 0.105 0.000 0.830 91 L CB 0.526 42.567 42.059 -0.029 0.000 1.200 91 L HN 0.134 nan 8.230 nan 0.000 0.438 92 E N 3.465 123.755 120.200 0.150 0.000 2.115 92 E HA 0.755 5.105 4.350 -0.000 0.000 0.282 92 E C -0.185 176.519 176.600 0.174 0.000 0.987 92 E CA 0.112 56.609 56.400 0.161 0.000 0.797 92 E CB 1.793 31.534 29.700 0.068 0.000 1.086 92 E HN 0.824 nan 8.360 nan 0.000 0.397 93 A N 2.026 125.017 122.820 0.286 0.000 2.489 93 A HA 0.758 5.078 4.320 -0.000 0.000 0.293 93 A C -0.974 176.828 177.584 0.364 0.000 1.004 93 A CA -0.327 51.871 52.037 0.267 0.000 0.626 93 A CB 0.768 19.888 19.000 0.200 0.000 1.345 93 A HN 1.053 nan 8.150 nan 0.000 0.447 94 M N 0.437 120.203 119.600 0.276 0.000 2.518 94 M HA 0.738 5.218 4.480 -0.000 0.000 0.300 94 M C -2.125 174.334 176.300 0.264 0.000 1.175 94 M CA -0.782 54.666 55.300 0.248 0.000 0.890 94 M CB 1.715 34.377 32.600 0.103 0.000 1.710 94 M HN 0.659 nan 8.290 nan 0.000 0.453 95 L N 4.176 125.556 121.223 0.261 0.000 2.354 95 L HA 0.669 5.009 4.340 -0.000 0.000 0.264 95 L C -1.014 175.929 176.870 0.120 0.000 1.008 95 L CA -0.403 54.572 54.840 0.225 0.000 0.819 95 L CB 2.186 44.376 42.059 0.217 0.000 1.339 95 L HN 0.652 nan 8.230 nan 0.000 0.420 96 I N 2.461 123.092 120.570 0.102 0.000 2.436 96 I HA 0.630 4.800 4.170 -0.000 0.000 0.289 96 I C -0.806 175.302 176.117 -0.016 0.000 1.010 96 I CA -0.913 60.406 61.300 0.031 0.000 1.098 96 I CB 2.108 40.126 38.000 0.029 0.000 1.266 96 I HN 0.370 nan 8.210 nan 0.000 0.434 97 V N 2.939 122.813 119.914 -0.065 0.000 2.823 97 V HA 1.025 5.145 4.120 -0.000 0.000 0.312 97 V C -0.576 175.512 176.094 -0.010 0.000 1.072 97 V CA -0.548 61.698 62.300 -0.089 0.000 0.937 97 V CB 1.686 33.358 31.823 -0.251 0.000 1.013 97 V HN 0.820 nan 8.190 nan 0.000 0.430 98 A N 2.856 125.688 122.820 0.019 0.000 2.517 98 A HA 0.891 5.211 4.320 -0.000 0.000 0.297 98 A C -1.150 176.469 177.584 0.057 0.000 1.050 98 A CA -0.168 51.891 52.037 0.037 0.000 0.694 98 A CB 1.843 20.854 19.000 0.018 0.000 1.277 98 A HN 1.291 nan 8.150 nan 0.000 0.400 99 D N 0.785 121.224 120.400 0.065 0.000 2.758 99 D HA 0.597 5.237 4.640 -0.000 0.000 0.262 99 D C 0.862 177.195 176.300 0.056 0.000 1.113 99 D CA 0.273 54.315 54.000 0.071 0.000 1.114 99 D CB 0.211 41.065 40.800 0.089 0.000 1.363 99 D HN 0.507 nan 8.370 nan 0.000 0.617 100 E N -0.704 119.529 120.200 0.055 0.000 2.472 100 E HA -0.098 4.252 4.350 -0.000 0.000 0.200 100 E C 1.543 178.169 176.600 0.043 0.000 1.046 100 E CA 1.453 57.880 56.400 0.044 0.000 0.871 100 E CB -0.522 29.203 29.700 0.040 0.000 0.806 100 E HN 0.472 nan 8.360 nan 0.000 0.533 101 K N -0.453 119.977 120.400 0.051 0.000 2.286 101 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 101 K C 0.761 177.386 176.600 0.043 0.000 1.078 101 K CA 0.839 57.155 56.287 0.049 0.000 0.957 101 K CB 0.509 33.047 32.500 0.062 0.000 1.018 101 K HN 0.493 nan 8.250 nan 0.000 0.484 102 E N -0.398 119.831 120.200 0.048 0.000 2.449 102 E HA 0.366 4.716 4.350 -0.000 0.000 0.278 102 E C -1.422 175.202 176.600 0.041 0.000 0.992 102 E CA -1.059 55.365 56.400 0.041 0.000 0.807 102 E CB 1.974 31.700 29.700 0.044 0.000 1.350 102 E HN -0.097 nan 8.360 nan 0.000 0.462 103 S N 0.233 115.951 115.700 0.030 0.000 2.536 103 S HA 0.675 5.145 4.470 -0.000 0.000 0.287 103 S C -0.824 173.787 174.600 0.017 0.000 1.101 103 S CA -0.671 57.542 58.200 0.022 0.000 0.950 103 S CB 0.952 64.159 63.200 0.011 0.000 1.056 103 S HN 0.436 nan 8.310 nan 0.000 0.481 104 L N 2.018 123.248 121.223 0.011 0.000 2.465 104 L HA 0.628 4.968 4.340 -0.000 0.000 0.257 104 L C -1.281 175.586 176.870 -0.005 0.000 0.988 104 L CA -0.707 54.136 54.840 0.005 0.000 0.827 104 L CB 1.745 43.814 42.059 0.016 0.000 1.397 104 L HN 0.524 nan 8.230 nan 0.000 0.410 105 I N 2.260 122.829 120.570 -0.001 0.000 2.412 105 I HA 0.473 4.643 4.170 -0.000 0.000 0.296 105 I C -0.696 175.430 176.117 0.014 0.000 0.987 105 I CA -0.419 60.886 61.300 0.007 0.000 1.180 105 I CB 1.805 39.805 38.000 0.000 0.000 1.340 105 I HN 0.345 nan 8.210 nan 0.000 0.455 106 I N 4.958 125.560 120.570 0.052 0.000 2.474 106 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 106 I C 0.031 176.214 176.117 0.109 0.000 1.005 106 I CA -0.429 60.930 61.300 0.100 0.000 1.113 106 I CB 2.141 40.243 38.000 0.169 0.000 1.289 106 I HN 0.545 nan 8.210 nan 0.000 0.436 107 T N 0.472 114.946 114.554 -0.134 0.000 2.926 107 T HA 0.504 4.854 4.350 -0.000 0.000 0.289 107 T C 0.640 174.591 174.700 -1.249 0.000 1.054 107 T CA -0.581 61.211 62.100 -0.514 0.000 1.015 107 T CB 1.870 70.544 68.868 -0.323 0.000 1.167 107 T HN 0.692 nan 8.240 nan 0.000 0.526 108 G N 0.041 107.767 108.800 -1.789 0.000 3.233 108 G HA2 0.282 4.242 3.960 -0.000 0.000 0.227 108 G HA3 0.282 4.242 3.960 -0.000 0.000 0.227 108 G C 0.902 175.291 174.900 -0.850 0.000 1.175 108 G CA -0.158 43.660 45.100 -2.136 0.000 0.781 108 G HN 0.974 nan 8.290 nan 0.000 0.542 109 I N -3.604 116.635 120.570 -0.551 0.000 3.736 109 I HA 0.527 4.697 4.170 -0.000 0.000 0.338 109 I C 1.054 177.044 176.117 -0.211 0.000 1.558 109 I CA -0.162 60.959 61.300 -0.299 0.000 1.147 109 I CB 0.229 38.097 38.000 -0.220 0.000 1.275 109 I HN 0.034 nan 8.210 nan 0.000 0.454 110 G N 0.847 109.517 108.800 -0.217 0.000 2.147 110 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 110 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 110 G C -0.448 174.393 174.900 -0.099 0.000 1.005 110 G CA 0.172 45.198 45.100 -0.123 0.000 0.713 110 G HN 0.551 nan 8.290 nan 0.000 0.515 111 D N -0.639 119.686 120.400 -0.124 0.000 2.481 111 D HA 0.649 5.289 4.640 -0.000 0.000 0.244 111 D C -0.386 175.877 176.300 -0.062 0.000 1.057 111 D CA -0.272 53.677 54.000 -0.085 0.000 0.848 111 D CB 2.177 42.921 40.800 -0.093 0.000 1.388 111 D HN 0.100 nan 8.370 nan 0.000 0.475 112 V N 2.753 122.649 119.914 -0.031 0.000 2.482 112 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 112 V C -0.310 175.777 176.094 -0.012 0.000 1.026 112 V CA -0.718 61.577 62.300 -0.008 0.000 0.856 112 V CB 1.924 33.753 31.823 0.010 0.000 1.001 112 V HN 0.294 nan 8.190 nan 0.000 0.424 113 V N 5.349 125.256 119.914 -0.012 0.000 2.417 113 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 113 V C -0.096 175.994 176.094 -0.006 0.000 1.024 113 V CA -0.656 61.636 62.300 -0.013 0.000 0.861 113 V CB 1.730 33.540 31.823 -0.021 0.000 0.985 113 V HN 0.896 nan 8.190 nan 0.000 0.436 114 Q N 5.516 125.314 119.800 -0.005 0.000 2.214 114 Q HA 0.459 4.799 4.340 -0.000 0.000 0.251 114 Q C -2.269 173.728 176.000 -0.004 0.000 0.936 114 Q CA -1.625 54.178 55.803 -0.001 0.000 0.894 114 Q CB 1.595 30.334 28.738 0.002 0.000 1.252 114 Q HN 0.543 nan 8.270 nan 0.000 0.448 115 P HA 0.039 nan 4.420 nan 0.000 0.274 115 P C -0.635 176.662 177.300 -0.005 0.000 1.256 115 P CA -0.194 62.903 63.100 -0.006 0.000 0.795 115 P CB 0.958 32.656 31.700 -0.005 0.000 1.038 116 E N 0.277 120.472 120.200 -0.007 0.000 2.855 116 E HA -0.033 4.317 4.350 -0.000 0.000 0.259 116 E C 1.589 178.187 176.600 -0.003 0.000 1.390 116 E CA -0.415 55.982 56.400 -0.005 0.000 1.069 116 E CB 0.288 29.984 29.700 -0.007 0.000 1.172 116 E HN 0.530 nan 8.360 nan 0.000 0.668 117 E N 1.362 121.561 120.200 -0.002 0.000 2.267 117 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 117 E C 0.914 177.514 176.600 -0.000 0.000 0.998 117 E CA 1.552 57.951 56.400 -0.000 0.000 0.830 117 E CB -0.283 29.417 29.700 -0.000 0.000 0.751 117 E HN 0.478 nan 8.360 nan 0.000 0.491 118 D N 0.768 121.167 120.400 -0.002 0.000 2.312 118 D HA -0.180 4.460 4.640 -0.000 0.000 0.211 118 D C 0.405 176.703 176.300 -0.002 0.000 0.964 118 D CA 0.642 54.641 54.000 -0.002 0.000 0.877 118 D CB -0.421 40.377 40.800 -0.004 0.000 0.924 118 D HN 0.283 nan 8.370 nan 0.000 0.515 119 Q N -0.914 118.885 119.800 -0.002 0.000 2.502 119 Q HA -0.169 4.171 4.340 -0.000 0.000 0.273 119 Q C -0.651 175.346 176.000 -0.005 0.000 1.127 119 Q CA 0.406 56.209 55.803 -0.001 0.000 0.952 119 Q CB -2.028 26.712 28.738 0.002 0.000 1.333 119 Q HN 0.503 nan 8.270 nan 0.000 0.494 120 I N 0.820 121.384 120.570 -0.009 0.000 2.493 120 I HA 0.586 4.756 4.170 -0.000 0.000 0.298 120 I C 0.026 176.132 176.117 -0.018 0.000 0.998 120 I CA -0.853 60.438 61.300 -0.015 0.000 1.137 120 I CB 1.516 39.505 38.000 -0.018 0.000 1.310 120 I HN 0.012 nan 8.210 nan 0.000 0.445 121 L N 4.912 126.122 121.223 -0.022 0.000 2.409 121 L HA 0.896 5.236 4.340 -0.000 0.000 0.262 121 L C -0.767 176.085 176.870 -0.031 0.000 0.992 121 L CA -0.626 54.200 54.840 -0.023 0.000 0.817 121 L CB 2.182 44.232 42.059 -0.015 0.000 1.350 121 L HN 0.712 nan 8.230 nan 0.000 0.411 122 A N 3.143 125.941 122.820 -0.036 0.000 2.520 122 A HA 0.922 5.242 4.320 -0.000 0.000 0.298 122 A C -1.165 176.392 177.584 -0.045 0.000 1.051 122 A CA -0.455 51.554 52.037 -0.046 0.000 0.690 122 A CB 1.880 20.843 19.000 -0.061 0.000 1.281 122 A HN 0.712 nan 8.150 nan 0.000 0.402 123 I N -1.478 119.068 120.570 -0.040 0.000 3.279 123 I HA 0.982 5.152 4.170 -0.000 0.000 0.315 123 I C 0.287 176.381 176.117 -0.037 0.000 1.187 123 I CA -0.590 60.691 61.300 -0.031 0.000 0.953 123 I CB 2.060 40.061 38.000 0.002 0.000 1.279 123 I HN 2.077 nan 8.210 nan 0.000 0.465 124 G N 1.716 110.499 108.800 -0.029 0.000 2.663 124 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 124 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 124 G C 0.278 175.159 174.900 -0.032 0.000 1.288 124 G CA -0.065 45.021 45.100 -0.024 0.000 0.836 124 G HN 1.511 nan 8.290 nan 0.000 0.584 125 S N -0.932 114.771 115.700 0.005 0.000 2.400 125 S HA 0.062 4.532 4.470 -0.000 0.000 0.232 125 S C 2.227 176.838 174.600 0.018 0.000 1.025 125 S CA 2.085 60.309 58.200 0.041 0.000 0.993 125 S CB -0.135 63.152 63.200 0.145 0.000 0.808 125 S HN 2.183 nan 8.310 nan 0.000 0.478 126 G N 0.138 108.959 108.800 0.035 0.000 3.189 126 G HA2 0.450 4.410 3.960 -0.000 0.000 0.225 126 G HA3 0.450 4.410 3.960 -0.000 0.000 0.225 126 G C 1.102 175.900 174.900 -0.169 0.000 1.159 126 G CA 0.168 45.283 45.100 0.026 0.000 0.763 126 G HN 0.577 nan 8.290 nan 0.000 0.549 127 G N 1.546 110.243 108.800 -0.172 0.000 2.476 127 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 127 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 127 G C 1.515 176.282 174.900 -0.222 0.000 1.164 127 G CA 1.109 46.115 45.100 -0.157 0.000 0.768 127 G HN 0.546 nan 8.290 nan 0.000 0.560 128 N N -0.752 117.718 118.700 -0.383 0.000 2.381 128 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 128 N C 1.773 177.117 175.510 -0.276 0.000 1.025 128 N CA 0.717 53.566 53.050 -0.336 0.000 0.888 128 N CB -0.097 38.188 38.487 -0.337 0.000 0.965 128 N HN 0.409 nan 8.380 nan 0.000 0.438 129 Y N 0.585 120.885 120.300 -0.000 0.000 2.286 129 Y HA 0.140 4.690 4.550 0.000 0.000 0.293 129 Y C 2.346 178.239 175.900 -0.013 0.000 1.124 129 Y CA 0.156 58.254 58.100 -0.002 0.000 1.178 129 Y CB -0.835 37.628 38.460 0.004 0.000 1.010 129 Y HN 0.015 nan 8.280 nan 0.000 0.536 130 A N 0.119 122.967 122.820 0.047 0.000 1.930 130 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 130 A C 2.313 179.888 177.584 -0.015 0.000 1.175 130 A CA 1.000 53.040 52.037 0.005 0.000 0.627 130 A CB -0.971 18.006 19.000 -0.037 0.000 0.815 130 A HN 0.463 nan 8.150 nan 0.000 0.443 131 L N -0.246 120.956 121.223 -0.035 0.000 2.046 131 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 131 L C 2.688 179.552 176.870 -0.010 0.000 1.077 131 L CA 1.951 56.771 54.840 -0.033 0.000 0.747 131 L CB -0.333 41.696 42.059 -0.051 0.000 0.896 131 L HN 0.395 nan 8.230 nan 0.000 0.432 132 S N -0.140 115.567 115.700 0.011 0.000 2.356 132 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 132 S C 2.041 176.656 174.600 0.026 0.000 1.032 132 S CA 1.213 59.430 58.200 0.029 0.000 1.005 132 S CB -0.296 62.944 63.200 0.065 0.000 0.867 132 S HN 0.602 nan 8.310 nan 0.000 0.449 133 A N 1.515 124.353 122.820 0.031 0.000 1.898 133 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 133 A C 2.347 179.933 177.584 0.004 0.000 1.181 133 A CA 1.616 53.664 52.037 0.020 0.000 0.620 133 A CB -1.041 17.972 19.000 0.021 0.000 0.819 133 A HN 0.505 nan 8.150 nan 0.000 0.442 134 A N -0.321 122.495 122.820 -0.006 0.000 1.898 134 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 134 A C 2.262 179.841 177.584 -0.007 0.000 1.181 134 A CA 1.363 53.391 52.037 -0.014 0.000 0.620 134 A CB -0.457 18.528 19.000 -0.025 0.000 0.819 134 A HN 0.485 nan 8.150 nan 0.000 0.442 135 R N -0.593 119.904 120.500 -0.004 0.000 2.096 135 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 135 R C 2.480 178.781 176.300 0.002 0.000 1.127 135 R CA 1.201 57.300 56.100 -0.002 0.000 0.968 135 R CB -0.526 29.773 30.300 -0.001 0.000 0.861 135 R HN 0.527 nan 8.270 nan 0.000 0.440 136 A N 1.313 124.136 122.820 0.005 0.000 1.902 136 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 136 A C 2.222 179.809 177.584 0.005 0.000 1.181 136 A CA 1.143 53.184 52.037 0.007 0.000 0.623 136 A CB -0.491 18.515 19.000 0.010 0.000 0.818 136 A HN 0.174 nan 8.150 nan 0.000 0.443 137 L N -0.787 120.438 121.223 0.004 0.000 2.156 137 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 137 L C 2.446 179.319 176.870 0.004 0.000 1.095 137 L CA 0.661 55.503 54.840 0.004 0.000 0.770 137 L CB -0.436 41.625 42.059 0.003 0.000 0.914 137 L HN 0.234 nan 8.230 nan 0.000 0.439 138 V N -0.047 119.868 119.914 0.002 0.000 2.379 138 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 138 V C 2.196 178.292 176.094 0.003 0.000 1.044 138 V CA 1.638 63.939 62.300 0.002 0.000 1.036 138 V CB -0.321 31.502 31.823 -0.000 0.000 0.664 138 V HN 0.454 nan 8.190 nan 0.000 0.453 139 E N 0.099 120.301 120.200 0.003 0.000 2.358 139 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 139 E C 0.943 177.546 176.600 0.004 0.000 1.010 139 E CA 1.003 57.405 56.400 0.004 0.000 0.856 139 E CB -0.032 29.670 29.700 0.003 0.000 0.795 139 E HN 0.676 nan 8.360 nan 0.000 0.504 140 N N -0.346 118.357 118.700 0.005 0.000 2.160 140 N HA 0.019 4.759 4.740 -0.000 0.000 0.226 140 N C -0.609 174.904 175.510 0.006 0.000 1.256 140 N CA 0.112 53.165 53.050 0.005 0.000 0.890 140 N CB 1.475 39.965 38.487 0.006 0.000 1.116 140 N HN 0.020 nan 8.380 nan 0.000 0.517 141 T N -3.329 111.229 114.554 0.007 0.000 2.812 141 T HA 0.370 4.720 4.350 -0.000 0.000 0.294 141 T C -0.393 174.312 174.700 0.008 0.000 1.159 141 T CA -0.616 61.488 62.100 0.008 0.000 1.008 141 T CB 2.021 70.894 68.868 0.009 0.000 1.289 141 T HN -0.291 nan 8.240 nan 0.000 0.514 142 E N 0.445 120.651 120.200 0.009 0.000 2.569 142 E HA 0.341 4.691 4.350 -0.000 0.000 0.205 142 E C 0.155 176.763 176.600 0.012 0.000 1.006 142 E CA -0.249 56.157 56.400 0.010 0.000 0.985 142 E CB 0.067 29.772 29.700 0.009 0.000 1.060 142 E HN 0.550 nan 8.360 nan 0.000 0.460 143 L N 1.572 122.803 121.223 0.014 0.000 2.483 143 L HA 0.020 4.360 4.340 -0.000 0.000 0.275 143 L C 1.216 178.100 176.870 0.023 0.000 1.220 143 L CA 0.011 54.862 54.840 0.019 0.000 0.833 143 L CB 0.313 42.384 42.059 0.020 0.000 1.102 143 L HN 0.031 nan 8.230 nan 0.000 0.490 144 S N 1.206 116.926 115.700 0.032 0.000 2.624 144 S HA 0.333 4.803 4.470 -0.000 0.000 0.263 144 S C 1.050 175.680 174.600 0.050 0.000 1.287 144 S CA -0.241 57.984 58.200 0.041 0.000 0.990 144 S CB 1.398 64.629 63.200 0.051 0.000 0.950 144 S HN 0.686 nan 8.310 nan 0.000 0.561 145 A N 0.291 123.141 122.820 0.051 0.000 1.908 145 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 145 A C 2.099 179.712 177.584 0.048 0.000 1.181 145 A CA 2.160 54.218 52.037 0.036 0.000 0.627 145 A CB -1.753 17.266 19.000 0.031 0.000 0.818 145 A HN 1.083 nan 8.150 nan 0.000 0.445 146 H N -0.342 118.724 119.070 -0.006 0.000 2.321 146 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 146 H C 2.085 177.406 175.328 -0.011 0.000 1.087 146 H CA 1.988 58.032 56.048 -0.006 0.000 1.319 146 H CB 0.022 29.787 29.762 0.005 0.000 1.379 146 H HN 0.636 nan 8.280 nan 0.000 0.501 147 E N 0.116 120.431 120.200 0.191 0.000 2.077 147 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 147 E C 2.304 178.928 176.600 0.041 0.000 0.989 147 E CA 1.318 57.788 56.400 0.117 0.000 0.800 147 E CB 0.021 29.766 29.700 0.076 0.000 0.746 147 E HN 0.571 nan 8.360 nan 0.000 0.452 148 I N 0.845 121.426 120.570 0.018 0.000 2.226 148 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 148 I C 2.406 178.488 176.117 -0.058 0.000 1.100 148 I CA 0.768 62.059 61.300 -0.014 0.000 1.374 148 I CB -0.251 37.743 38.000 -0.010 0.000 1.057 148 I HN -0.011 nan 8.210 nan 0.000 0.413 149 V N 0.701 120.562 119.914 -0.089 0.000 2.287 149 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 149 V C 2.621 178.573 176.094 -0.237 0.000 1.053 149 V CA 2.014 64.216 62.300 -0.163 0.000 1.027 149 V CB -0.645 31.055 31.823 -0.204 0.000 0.646 149 V HN 0.478 nan 8.190 nan 0.000 0.447 150 E N 0.658 120.741 120.200 -0.195 0.000 2.051 150 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 150 E C 2.264 178.760 176.600 -0.173 0.000 0.991 150 E CA 1.596 57.869 56.400 -0.212 0.000 0.799 150 E CB -0.107 29.603 29.700 0.016 0.000 0.748 150 E HN 0.584 nan 8.360 nan 0.000 0.449 151 K N -0.015 120.346 120.400 -0.066 0.000 2.148 151 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 151 K C 2.364 178.932 176.600 -0.054 0.000 1.050 151 K CA 1.238 57.510 56.287 -0.026 0.000 0.942 151 K CB -0.005 32.496 32.500 0.002 0.000 0.724 151 K HN -0.028 nan 8.250 nan 0.000 0.446 152 S N 0.992 116.636 115.700 -0.093 0.000 2.387 152 S HA -0.049 4.421 4.470 -0.000 0.000 0.226 152 S C 1.704 176.237 174.600 -0.112 0.000 1.026 152 S CA 0.659 58.812 58.200 -0.077 0.000 0.972 152 S CB -0.064 63.092 63.200 -0.074 0.000 0.814 152 S HN 0.082 nan 8.310 nan 0.000 0.477 153 L N 1.852 122.914 121.223 -0.269 0.000 2.056 153 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 153 L C 2.389 179.166 176.870 -0.154 0.000 1.078 153 L CA 1.554 56.160 54.840 -0.390 0.000 0.749 153 L CB -0.786 40.626 42.059 -1.078 0.000 0.901 153 L HN 0.210 nan 8.230 nan 0.000 0.433 154 R N -0.548 119.912 120.500 -0.067 0.000 2.075 154 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 154 R C 2.344 178.713 176.300 0.115 0.000 1.126 154 R CA 1.351 57.577 56.100 0.210 0.000 0.963 154 R CB -0.210 30.221 30.300 0.218 0.000 0.858 154 R HN 0.299 nan 8.270 nan 0.000 0.435 155 I N 0.652 121.255 120.570 0.056 0.000 2.252 155 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 155 I C 2.486 178.642 176.117 0.065 0.000 1.102 155 I CA 1.226 62.555 61.300 0.048 0.000 1.385 155 I CB -0.292 37.730 38.000 0.036 0.000 1.064 155 I HN 0.301 nan 8.210 nan 0.000 0.414 156 A N 0.729 123.606 122.820 0.095 0.000 1.933 156 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 156 A C 2.411 180.077 177.584 0.136 0.000 1.175 156 A CA 1.824 53.962 52.037 0.168 0.000 0.628 156 A CB -1.410 17.684 19.000 0.156 0.000 0.814 156 A HN 0.467 nan 8.150 nan 0.000 0.444 157 G N -0.558 108.321 108.800 0.132 0.000 2.448 157 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 157 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 157 G C 0.941 175.876 174.900 0.059 0.000 1.127 157 G CA 1.164 46.340 45.100 0.127 0.000 0.766 157 G HN 0.469 nan 8.290 nan 0.000 0.552 158 D N -0.222 120.198 120.400 0.034 0.000 2.347 158 D HA 0.111 4.751 4.640 -0.000 0.000 0.213 158 D C 2.241 178.505 176.300 -0.059 0.000 0.985 158 D CA 0.209 54.204 54.000 -0.009 0.000 0.879 158 D CB 0.361 41.158 40.800 -0.006 0.000 0.919 158 D HN 0.422 nan 8.370 nan 0.000 0.526 159 I N -0.670 119.847 120.570 -0.089 0.000 3.194 159 I HA 0.039 4.209 4.170 -0.000 0.000 0.271 159 I C 0.944 176.961 176.117 -0.166 0.000 1.150 159 I CA 0.020 61.194 61.300 -0.210 0.000 1.440 159 I CB 0.574 38.294 38.000 -0.468 0.000 1.276 159 I HN -0.072 nan 8.210 nan 0.000 0.457 160 C N 2.826 122.110 119.300 -0.027 0.000 2.499 160 C HA 0.221 4.681 4.460 -0.000 0.000 0.386 160 C C 2.208 177.185 174.990 -0.021 0.000 1.293 160 C CA -0.640 58.427 59.018 0.082 0.000 1.884 160 C CB 0.262 28.166 27.740 0.273 0.000 2.509 160 C HN 0.395 nan 8.230 nan 0.000 0.566 161 V N 3.651 123.466 119.914 -0.165 0.000 2.759 161 V HA -0.013 4.107 4.120 -0.000 0.000 0.256 161 V C 1.343 177.187 176.094 -0.418 0.000 1.080 161 V CA 1.573 63.661 62.300 -0.353 0.000 1.101 161 V CB -1.062 30.423 31.823 -0.562 0.000 0.698 161 V HN 0.855 nan 8.190 nan 0.000 0.477 162 F N 0.894 120.871 119.950 0.046 0.000 2.732 162 F HA 0.336 4.863 4.527 0.000 0.000 0.303 162 F C 1.002 176.828 175.800 0.043 0.000 1.110 162 F CA 0.120 58.143 58.000 0.038 0.000 1.355 162 F CB 0.057 39.079 39.000 0.035 0.000 1.081 162 F HN 0.039 nan 8.300 nan 0.000 0.565 163 T N 0.227 114.878 114.554 0.162 0.000 2.797 163 T HA 0.198 4.548 4.350 -0.000 0.000 0.279 163 T C -0.215 174.554 174.700 0.114 0.000 0.991 163 T CA -0.631 61.557 62.100 0.148 0.000 0.979 163 T CB 1.275 70.239 68.868 0.161 0.000 0.943 163 T HN 0.092 nan 8.240 nan 0.000 0.444 164 N N 0.403 119.173 118.700 0.115 0.000 2.405 164 N HA 0.272 5.012 4.740 -0.000 0.000 0.269 164 N C 1.138 176.687 175.510 0.064 0.000 1.249 164 N CA -0.375 52.712 53.050 0.061 0.000 0.974 164 N CB 0.780 39.283 38.487 0.026 0.000 1.204 164 N HN 0.671 nan 8.380 nan 0.000 0.565 165 T N -2.590 111.882 114.554 -0.137 0.000 3.092 165 T HA 0.232 4.582 4.350 -0.000 0.000 0.258 165 T C -0.298 173.815 174.700 -0.979 0.000 1.031 165 T CA -0.338 61.486 62.100 -0.460 0.000 0.925 165 T CB -0.137 68.577 68.868 -0.256 0.000 1.036 165 T HN 0.264 nan 8.240 nan 0.000 0.544 166 N N 2.177 120.541 118.700 -0.559 0.000 2.589 166 N HA 0.378 5.118 4.740 -0.000 0.000 0.232 166 N C -1.163 174.201 175.510 -0.243 0.000 1.015 166 N CA -0.352 52.449 53.050 -0.415 0.000 0.931 166 N CB 0.445 38.834 38.487 -0.162 0.000 1.150 166 N HN 0.438 nan 8.380 nan 0.000 0.512 167 F N 0.045 120.003 119.950 0.013 0.000 2.399 167 F HA 0.389 4.916 4.527 0.000 0.000 0.328 167 F C 1.130 176.937 175.800 0.011 0.000 1.084 167 F CA -0.721 57.282 58.000 0.005 0.000 1.053 167 F CB 1.318 40.317 39.000 -0.002 0.000 1.209 167 F HN -0.035 nan 8.300 nan 0.000 0.502 168 T N 3.890 118.576 114.554 0.219 0.000 2.815 168 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 168 T C -0.495 174.255 174.700 0.083 0.000 1.000 168 T CA -0.453 61.723 62.100 0.127 0.000 0.958 168 T CB 0.656 69.585 68.868 0.101 0.000 0.944 168 T HN 0.321 nan 8.240 nan 0.000 0.442 169 I N 2.799 123.403 120.570 0.057 0.000 2.418 169 I HA 0.490 4.660 4.170 -0.000 0.000 0.287 169 I C -0.323 175.792 176.117 -0.003 0.000 1.008 169 I CA -0.906 60.369 61.300 -0.041 0.000 1.104 169 I CB 2.088 39.978 38.000 -0.184 0.000 1.264 169 I HN 0.394 nan 8.210 nan 0.000 0.438 170 E N 5.901 126.092 120.200 -0.014 0.000 2.212 170 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 170 E C -1.208 175.402 176.600 0.016 0.000 0.902 170 E CA -0.521 55.892 56.400 0.021 0.000 0.779 170 E CB 1.622 31.337 29.700 0.024 0.000 1.172 170 E HN 0.634 nan 8.360 nan 0.000 0.409 171 E N 2.953 123.184 120.200 0.051 0.000 2.317 171 E HA 0.453 4.803 4.350 -0.000 0.000 0.270 171 E C -0.877 175.751 176.600 0.047 0.000 0.885 171 E CA -0.858 55.576 56.400 0.056 0.000 0.760 171 E CB 1.472 31.240 29.700 0.113 0.000 1.227 171 E HN 0.274 nan 8.360 nan 0.000 0.434 172 L N 3.129 124.375 121.223 0.039 0.000 2.283 172 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 172 L C -2.182 174.708 176.870 0.033 0.000 1.033 172 L CA -1.804 53.056 54.840 0.033 0.000 0.848 172 L CB 0.960 43.038 42.059 0.032 0.000 1.226 172 L HN 0.427 nan 8.230 nan 0.000 0.429 173 P HA 0.000 nan 4.420 nan 0.000 0.216 173 P CA 0.000 63.116 63.100 0.026 0.000 0.800 173 P CB 0.000 31.713 31.700 0.021 0.000 0.726