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 1ofi_1_N 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 ELPN 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 62.135 62.100 0.058 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 T N 2.283 116.826 114.554 -0.019 0.000 3.933 2 T HA 0.446 4.796 4.350 0.000 0.000 0.357 2 T C -1.427 173.216 174.700 -0.095 0.000 1.077 2 T CA -0.648 61.428 62.100 -0.040 0.000 1.082 2 T CB 0.581 69.434 68.868 -0.025 0.000 1.158 2 T HN 0.497 nan 8.240 nan 0.000 0.472 3 I N 3.421 123.937 120.570 -0.089 0.000 2.410 3 I HA 0.634 4.804 4.170 0.000 0.000 0.286 3 I C -0.291 175.777 176.117 -0.081 0.000 1.009 3 I CA -1.054 60.189 61.300 -0.095 0.000 1.111 3 I CB 1.386 39.339 38.000 -0.079 0.000 1.262 3 I HN 0.425 nan 8.210 nan 0.000 0.443 4 V N 5.490 125.347 119.914 -0.096 0.000 2.823 4 V HA 0.789 4.909 4.120 0.000 0.000 0.312 4 V C -0.699 175.353 176.094 -0.070 0.000 1.072 4 V CA -0.152 62.099 62.300 -0.083 0.000 0.937 4 V CB 2.326 34.088 31.823 -0.101 0.000 1.013 4 V HN 0.840 nan 8.190 nan 0.000 0.430 5 S N 4.121 119.792 115.700 -0.048 0.000 2.575 5 S HA 0.863 5.333 4.470 0.000 0.000 0.278 5 S C -1.525 173.061 174.600 -0.024 0.000 1.139 5 S CA -0.418 57.762 58.200 -0.033 0.000 0.954 5 S CB 1.614 64.804 63.200 -0.016 0.000 1.054 5 S HN 0.888 nan 8.310 nan 0.000 0.483 6 V N 4.316 124.218 119.914 -0.020 0.000 3.007 6 V HA 0.682 4.802 4.120 0.000 0.000 0.311 6 V C -0.390 175.706 176.094 0.003 0.000 1.120 6 V CA -0.986 61.308 62.300 -0.010 0.000 0.980 6 V CB 2.174 33.988 31.823 -0.014 0.000 1.033 6 V HN 0.879 nan 8.190 nan 0.000 0.429 7 R N 2.760 123.264 120.500 0.008 0.000 2.513 7 R HA 0.824 5.164 4.340 0.000 0.000 0.301 7 R C -0.911 175.398 176.300 0.015 0.000 0.968 7 R CA -0.628 55.481 56.100 0.015 0.000 0.872 7 R CB 1.772 32.083 30.300 0.017 0.000 1.177 7 R HN 0.896 nan 8.270 nan 0.000 0.444 8 R N 2.772 123.284 120.500 0.019 0.000 2.664 8 R HA 0.151 4.491 4.340 0.000 0.000 0.266 8 R C -0.832 175.480 176.300 0.021 0.000 1.046 8 R CA -0.649 55.462 56.100 0.019 0.000 0.885 8 R CB 1.133 31.444 30.300 0.018 0.000 1.254 8 R HN 0.843 nan 8.270 nan 0.000 0.465 9 N N 1.169 119.880 118.700 0.018 0.000 2.704 9 N HA -0.220 4.520 4.740 0.000 0.000 0.259 9 N C -0.034 175.486 175.510 0.018 0.000 0.957 9 N CA 2.021 55.081 53.050 0.017 0.000 0.804 9 N CB -0.884 37.613 38.487 0.016 0.000 0.917 9 N HN 0.947 nan 8.380 nan 0.000 0.545 10 G N -1.152 107.659 108.800 0.018 0.000 2.452 10 G HA2 -0.219 3.741 3.960 0.000 0.000 0.275 10 G HA3 -0.219 3.741 3.960 0.000 0.000 0.275 10 G C -0.180 174.733 174.900 0.021 0.000 1.131 10 G CA 0.268 45.379 45.100 0.018 0.000 1.031 10 G HN 0.491 nan 8.290 nan 0.000 0.511 11 Q N -2.052 117.763 119.800 0.025 0.000 2.653 11 Q HA 0.768 5.108 4.340 0.000 0.000 0.373 11 Q C -0.561 175.457 176.000 0.030 0.000 0.661 11 Q CA 0.103 55.924 55.803 0.030 0.000 0.932 11 Q CB 1.605 30.366 28.738 0.038 0.000 1.119 11 Q HN 1.311 nan 8.270 nan 0.000 0.489 12 V N 0.492 120.426 119.914 0.034 0.000 4.318 12 V HA 0.223 4.344 4.120 0.000 0.000 0.237 12 V C -1.975 174.138 176.094 0.033 0.000 1.111 12 V CA -0.382 61.936 62.300 0.030 0.000 1.203 12 V CB 0.727 32.568 31.823 0.030 0.000 0.787 12 V HN 0.402 nan 8.190 nan 0.000 0.476 13 V N 6.360 126.291 119.914 0.028 0.000 2.427 13 V HA 0.686 4.806 4.120 0.000 0.000 0.286 13 V C -0.003 176.086 176.094 -0.007 0.000 1.034 13 V CA -0.480 61.835 62.300 0.024 0.000 0.893 13 V CB 1.814 33.652 31.823 0.024 0.000 0.982 13 V HN 0.626 nan 8.190 nan 0.000 0.452 14 V N 4.185 124.095 119.914 -0.008 0.000 2.419 14 V HA 0.778 4.898 4.120 0.000 0.000 0.287 14 V C 0.442 176.515 176.094 -0.036 0.000 1.017 14 V CA -0.173 62.113 62.300 -0.022 0.000 0.844 14 V CB 1.528 33.349 31.823 -0.003 0.000 1.011 14 V HN 0.995 nan 8.190 nan 0.000 0.429 15 G N 2.422 111.175 108.800 -0.079 0.000 2.498 15 G HA2 0.842 4.802 3.960 0.000 0.000 0.312 15 G HA3 0.842 4.802 3.960 0.000 0.000 0.312 15 G C -0.441 174.379 174.900 -0.134 0.000 1.230 15 G CA -0.384 44.656 45.100 -0.100 0.000 0.968 15 G HN 1.002 nan 8.290 nan 0.000 0.481 16 G N -0.160 108.569 108.800 -0.118 0.000 2.672 16 G HA2 0.626 4.586 3.960 0.000 0.000 0.292 16 G HA3 0.626 4.586 3.960 0.000 0.000 0.292 16 G C -1.238 173.608 174.900 -0.090 0.000 1.375 16 G CA -0.630 44.388 45.100 -0.137 0.000 0.890 16 G HN 0.746 nan 8.290 nan 0.000 0.476 17 D N -0.362 119.999 120.400 -0.064 0.000 2.385 17 D HA 0.597 5.237 4.640 0.000 0.000 0.254 17 D C 0.845 177.193 176.300 0.079 0.000 1.053 17 D CA -0.043 54.028 54.000 0.118 0.000 0.992 17 D CB 1.744 42.631 40.800 0.145 0.000 1.145 17 D HN 0.535 nan 8.370 nan 0.000 0.523 18 G N -0.874 107.999 108.800 0.122 0.000 3.372 18 G HA2 0.173 4.133 3.960 0.000 0.000 0.178 18 G HA3 0.173 4.133 3.960 0.000 0.000 0.178 18 G C -0.242 174.687 174.900 0.048 0.000 1.817 18 G CA -0.168 44.969 45.100 0.063 0.000 0.996 18 G HN 0.748 nan 8.290 nan 0.000 0.559 19 Q N -0.728 119.099 119.800 0.045 0.000 2.449 19 Q HA -0.148 4.192 4.340 0.000 0.000 0.300 19 Q C -0.903 175.101 176.000 0.008 0.000 1.317 19 Q CA -0.427 55.398 55.803 0.035 0.000 0.836 19 Q CB -0.754 28.021 28.738 0.062 0.000 0.935 19 Q HN 0.267 nan 8.270 nan 0.000 0.305 20 V N 3.300 123.213 119.914 -0.002 0.000 2.644 20 V HA 0.621 4.741 4.120 0.000 0.000 0.295 20 V C 0.515 176.575 176.094 -0.056 0.000 1.053 20 V CA -0.088 62.199 62.300 -0.022 0.000 0.987 20 V CB 1.932 33.754 31.823 -0.001 0.000 1.006 20 V HN 0.701 nan 8.190 nan 0.000 0.472 21 S N 2.772 118.406 115.700 -0.109 0.000 2.704 21 S HA 0.896 5.366 4.470 0.000 0.000 0.296 21 S C -1.184 173.330 174.600 -0.144 0.000 1.138 21 S CA -0.594 57.509 58.200 -0.163 0.000 0.875 21 S CB 1.995 64.984 63.200 -0.351 0.000 1.151 21 S HN 0.656 nan 8.310 nan 0.000 0.500 22 L N 0.902 122.042 121.223 -0.140 0.000 2.845 22 L HA 0.584 4.924 4.340 0.000 0.000 0.253 22 L C 0.351 177.177 176.870 -0.073 0.000 0.959 22 L CA 1.152 55.937 54.840 -0.092 0.000 1.001 22 L CB 0.211 42.240 42.059 -0.049 0.000 1.374 22 L HN 0.942 nan 8.230 nan 0.000 0.469 23 G N 4.200 112.955 108.800 -0.074 0.000 4.610 23 G HA2 -0.361 3.599 3.960 0.000 0.000 0.323 23 G HA3 -0.361 3.599 3.960 0.000 0.000 0.323 23 G C 0.631 175.542 174.900 0.018 0.000 1.377 23 G CA 0.649 45.739 45.100 -0.015 0.000 1.023 23 G HN 0.777 nan 8.290 nan 0.000 0.755 24 N N 0.723 119.442 118.700 0.033 0.000 1.986 24 N HA 0.168 4.908 4.740 0.000 0.000 0.227 24 N C 0.454 176.003 175.510 0.065 0.000 1.387 24 N CA 1.036 54.145 53.050 0.098 0.000 0.810 24 N CB 1.226 39.779 38.487 0.111 0.000 1.140 24 N HN 1.004 nan 8.380 nan 0.000 0.504 25 T N -1.445 113.121 114.554 0.020 0.000 2.944 25 T HA 0.643 4.993 4.350 0.000 0.000 0.284 25 T C 0.136 174.835 174.700 -0.002 0.000 1.010 25 T CA -0.500 61.609 62.100 0.016 0.000 1.025 25 T CB 2.145 71.017 68.868 0.008 0.000 1.079 25 T HN -0.237 nan 8.240 nan 0.000 0.516 26 V N 3.369 123.287 119.914 0.007 0.000 2.427 26 V HA 0.279 4.399 4.120 0.000 0.000 0.286 26 V C 1.114 177.206 176.094 -0.003 0.000 1.034 26 V CA -0.710 61.590 62.300 0.000 0.000 0.893 26 V CB 1.256 33.089 31.823 0.016 0.000 0.982 26 V HN 0.951 nan 8.190 nan 0.000 0.452 27 M N 2.601 122.195 119.600 -0.010 0.000 2.299 27 M HA 0.192 4.672 4.480 0.000 0.000 0.264 27 M C 0.814 177.116 176.300 0.003 0.000 1.095 27 M CA 1.174 56.471 55.300 -0.005 0.000 1.165 27 M CB 0.212 32.806 32.600 -0.008 0.000 1.349 27 M HN 0.555 nan 8.290 nan 0.000 0.446 28 K N -0.695 119.708 120.400 0.006 0.000 2.477 28 K HA 0.458 4.778 4.320 0.000 0.000 0.255 28 K C 0.206 176.816 176.600 0.016 0.000 0.952 28 K CA -0.264 56.030 56.287 0.013 0.000 0.826 28 K CB 2.319 34.830 32.500 0.018 0.000 1.331 28 K HN 0.057 nan 8.250 nan 0.000 0.437 29 G N 1.158 109.969 108.800 0.017 0.000 2.798 29 G HA2 -0.044 3.916 3.960 0.000 0.000 0.200 29 G HA3 -0.044 3.916 3.960 0.000 0.000 0.200 29 G C 0.020 174.935 174.900 0.025 0.000 1.092 29 G CA -0.161 44.951 45.100 0.020 0.000 0.800 29 G HN 0.709 nan 8.290 nan 0.000 0.566 30 N N 1.306 120.019 118.700 0.023 0.000 3.301 30 N HA 0.498 5.238 4.740 0.000 0.000 0.289 30 N C -0.273 175.259 175.510 0.038 0.000 1.343 30 N CA -0.198 52.869 53.050 0.028 0.000 1.136 30 N CB 1.012 39.510 38.487 0.018 0.000 1.402 30 N HN 0.174 nan 8.380 nan 0.000 0.516 31 A N 1.642 124.489 122.820 0.045 0.000 2.312 31 A HA 0.597 4.917 4.320 0.000 0.000 0.326 31 A C 0.057 177.680 177.584 0.063 0.000 1.172 31 A CA -0.841 51.229 52.037 0.055 0.000 0.821 31 A CB 0.959 19.991 19.000 0.052 0.000 1.166 31 A HN 0.510 nan 8.150 nan 0.000 0.493 32 R N 1.432 121.985 120.500 0.089 0.000 2.221 32 R HA 0.333 4.673 4.340 0.000 0.000 0.327 32 R C -0.051 176.347 176.300 0.164 0.000 1.033 32 R CA -0.107 56.058 56.100 0.108 0.000 0.887 32 R CB 1.084 31.452 30.300 0.112 0.000 1.057 32 R HN 0.716 nan 8.270 nan 0.000 0.455 33 K N 1.348 121.776 120.400 0.047 0.000 2.387 33 K HA 0.187 4.507 4.320 0.000 0.000 0.203 33 K C -0.526 176.118 176.600 0.072 0.000 1.030 33 K CA 0.081 56.244 56.287 -0.206 0.000 1.099 33 K CB 1.182 33.361 32.500 -0.536 0.000 0.863 33 K HN 0.213 nan 8.250 nan 0.000 0.529 34 V N 1.693 121.722 119.914 0.192 0.000 2.577 34 V HA 0.418 4.538 4.120 0.000 0.000 0.303 34 V C -0.319 175.870 176.094 0.159 0.000 1.042 34 V CA -0.959 61.450 62.300 0.182 0.000 0.872 34 V CB 1.873 33.739 31.823 0.072 0.000 0.998 34 V HN 0.151 nan 8.190 nan 0.000 0.423 35 R N 2.786 123.343 120.500 0.094 0.000 2.922 35 R HA 0.742 5.082 4.340 0.000 0.000 0.256 35 R C -0.938 175.299 176.300 -0.105 0.000 1.138 35 R CA -1.159 54.941 56.100 -0.001 0.000 0.995 35 R CB 2.478 32.784 30.300 0.011 0.000 1.226 35 R HN 0.547 nan 8.270 nan 0.000 0.481 36 R N 0.551 121.003 120.500 -0.082 0.000 2.589 36 R HA 0.576 4.916 4.340 0.000 0.000 0.293 36 R C -0.714 175.544 176.300 -0.071 0.000 0.963 36 R CA -0.583 55.478 56.100 -0.065 0.000 0.905 36 R CB 1.358 31.651 30.300 -0.011 0.000 1.144 36 R HN 0.305 nan 8.270 nan 0.000 0.459 37 L N 1.573 122.773 121.223 -0.039 0.000 2.327 37 L HA 0.375 4.715 4.340 0.000 0.000 0.258 37 L C 0.095 177.056 176.870 0.152 0.000 1.024 37 L CA -0.877 53.972 54.840 0.016 0.000 0.825 37 L CB 1.533 43.574 42.059 -0.030 0.000 1.386 37 L HN 0.812 nan 8.230 nan 0.000 0.417 38 Y N 2.642 122.939 120.300 -0.006 0.000 3.929 38 Y HA -0.421 4.129 4.550 0.000 0.000 0.225 38 Y C 1.445 177.339 175.900 -0.010 0.000 1.200 38 Y CA 0.615 58.709 58.100 -0.011 0.000 1.791 38 Y CB -0.620 37.832 38.460 -0.013 0.000 1.561 38 Y HN 0.982 nan 8.280 nan 0.000 0.657 39 N N -0.103 118.670 118.700 0.122 0.000 2.858 39 N HA -0.222 4.518 4.740 0.000 0.000 0.221 39 N C 0.403 175.934 175.510 0.034 0.000 0.175 39 N CA 2.247 55.325 53.050 0.046 0.000 4.001 39 N CB -1.490 36.996 38.487 -0.001 0.000 0.946 39 N HN 0.982 nan 8.380 nan 0.000 0.234 40 G N 0.571 109.389 108.800 0.029 0.000 5.061 40 G HA2 0.385 4.345 3.960 0.000 0.000 0.213 40 G HA3 0.385 4.345 3.960 0.000 0.000 0.213 40 G C 0.214 175.129 174.900 0.024 0.000 1.463 40 G CA 0.629 45.743 45.100 0.024 0.000 0.617 40 G HN 0.563 nan 8.290 nan 0.000 0.289 41 K N -0.329 120.109 120.400 0.064 0.000 2.504 41 K HA 0.429 4.749 4.320 0.000 0.000 0.203 41 K C -0.399 176.270 176.600 0.114 0.000 1.350 41 K CA 0.378 56.711 56.287 0.076 0.000 0.953 41 K CB 1.318 33.858 32.500 0.067 0.000 1.243 41 K HN 0.122 nan 8.250 nan 0.000 0.534 42 V N 3.075 123.069 119.914 0.133 0.000 2.525 42 V HA 0.379 4.499 4.120 0.000 0.000 0.299 42 V C -0.665 175.451 176.094 0.036 0.000 1.034 42 V CA -0.828 61.532 62.300 0.100 0.000 0.863 42 V CB 1.687 33.590 31.823 0.133 0.000 0.999 42 V HN 0.119 nan 8.190 nan 0.000 0.423 43 L N 4.097 125.329 121.223 0.015 0.000 2.350 43 L HA 0.834 5.174 4.340 0.000 0.000 0.275 43 L C 0.480 177.311 176.870 -0.064 0.000 1.099 43 L CA -0.031 54.794 54.840 -0.024 0.000 0.808 43 L CB 1.432 43.492 42.059 0.001 0.000 1.149 43 L HN 0.783 nan 8.230 nan 0.000 0.442 44 A N 1.854 124.581 122.820 -0.156 0.000 2.401 44 A HA 0.917 5.237 4.320 0.000 0.000 0.310 44 A C -0.328 177.279 177.584 0.039 0.000 1.075 44 A CA -0.296 51.616 52.037 -0.207 0.000 0.746 44 A CB 1.804 20.302 19.000 -0.837 0.000 1.277 44 A HN 0.735 nan 8.150 nan 0.000 0.425 45 G N -0.323 108.637 108.800 0.268 0.000 2.660 45 G HA2 0.841 4.801 3.960 0.000 0.000 0.294 45 G HA3 0.841 4.801 3.960 0.000 0.000 0.294 45 G C -0.995 174.211 174.900 0.510 0.000 1.369 45 G CA -0.347 44.966 45.100 0.355 0.000 0.912 45 G HN 1.609 nan 8.290 nan 0.000 0.479 46 F N -1.177 118.886 119.950 0.188 0.000 2.923 46 F HA 0.931 5.458 4.527 0.000 0.000 0.323 46 F C -0.596 175.231 175.800 0.044 0.000 1.189 46 F CA -1.639 56.409 58.000 0.080 0.000 0.930 46 F CB 1.390 40.357 39.000 -0.056 0.000 1.414 46 F HN 1.038 nan 8.300 nan 0.000 0.496 47 A N 0.496 123.339 122.820 0.038 0.000 2.488 47 A HA 0.868 5.188 4.320 0.000 0.000 0.298 47 A C -0.055 177.637 177.584 0.180 0.000 1.044 47 A CA -0.171 51.830 52.037 -0.060 0.000 0.693 47 A CB 0.762 19.748 19.000 -0.023 0.000 1.272 47 A HN 2.748 nan 8.150 nan 0.000 0.402 48 G N 0.470 109.353 108.800 0.138 0.000 2.445 48 G HA2 0.411 4.371 3.960 0.000 0.000 0.212 48 G HA3 0.411 4.371 3.960 0.000 0.000 0.212 48 G C 0.538 175.584 174.900 0.244 0.000 1.217 48 G CA -0.002 45.194 45.100 0.160 0.000 1.002 48 G HN 2.182 nan 8.290 nan 0.000 0.574 49 G N 0.029 108.914 108.800 0.143 0.000 2.354 49 G HA2 0.542 4.503 3.960 0.000 0.000 0.266 49 G HA3 0.542 4.503 3.960 0.000 0.000 0.266 49 G C 1.387 176.267 174.900 -0.033 0.000 1.242 49 G CA 1.365 46.512 45.100 0.078 0.000 0.923 49 G HN 1.867 nan 8.290 nan 0.000 0.476 50 T N 0.453 114.984 114.554 -0.038 0.000 2.788 50 T HA -0.074 4.277 4.350 0.000 0.000 0.268 50 T C 2.162 176.703 174.700 -0.266 0.000 1.044 50 T CA 1.373 63.245 62.100 -0.379 0.000 1.139 50 T CB -0.051 68.742 68.868 -0.124 0.000 0.867 50 T HN 0.673 nan 8.240 nan 0.000 0.454 51 A N 0.465 123.237 122.820 -0.080 0.000 2.268 51 A HA 0.237 4.557 4.320 0.000 0.000 0.221 51 A C 1.590 179.146 177.584 -0.047 0.000 1.287 51 A CA 0.689 52.738 52.037 0.019 0.000 0.902 51 A CB -0.499 18.525 19.000 0.040 0.000 0.877 51 A HN 0.481 nan 8.150 nan 0.000 0.487 52 D N -2.478 117.838 120.400 -0.139 0.000 2.486 52 D HA 0.297 4.938 4.640 0.000 0.000 0.243 52 D C 1.391 177.516 176.300 -0.291 0.000 1.146 52 D CA 0.893 54.799 54.000 -0.156 0.000 0.821 52 D CB 0.420 41.172 40.800 -0.079 0.000 1.201 52 D HN 0.219 nan 8.370 nan 0.000 0.525 53 A N -0.489 122.043 122.820 -0.480 0.000 2.140 53 A HA 0.197 4.517 4.320 0.000 0.000 0.209 53 A C 1.752 178.892 177.584 -0.739 0.000 1.181 53 A CA -0.158 51.367 52.037 -0.853 0.000 0.824 53 A CB -0.751 17.327 19.000 -1.536 0.000 0.879 53 A HN 0.287 nan 8.150 nan 0.000 0.480 54 F N 0.910 120.524 119.950 -0.561 0.000 2.234 54 F HA -0.139 4.388 4.527 0.000 0.000 0.299 54 F C 1.942 177.622 175.800 -0.199 0.000 1.087 54 F CA 1.501 59.331 58.000 -0.284 0.000 1.340 54 F CB 0.313 39.199 39.000 -0.191 0.000 1.031 54 F HN 0.217 nan 8.300 nan 0.000 0.500 55 T N 1.261 115.697 114.554 -0.196 0.000 3.088 55 T HA 0.018 4.368 4.350 0.000 0.000 0.259 55 T C 1.766 176.317 174.700 -0.248 0.000 1.122 55 T CA 0.215 62.153 62.100 -0.270 0.000 1.095 55 T CB 0.221 68.936 68.868 -0.255 0.000 0.930 55 T HN 0.127 nan 8.240 nan 0.000 0.508 56 L N -0.442 120.606 121.223 -0.293 0.000 2.262 56 L HA 0.241 4.581 4.340 0.000 0.000 0.197 56 L C 2.010 178.864 176.870 -0.027 0.000 1.073 56 L CA 1.222 55.872 54.840 -0.316 0.000 0.800 56 L CB -0.982 40.769 42.059 -0.513 0.000 0.987 56 L HN 0.216 nan 8.230 nan 0.000 0.470 57 F N 1.119 121.041 119.950 -0.046 0.000 2.202 57 F HA -0.190 4.338 4.527 0.000 0.000 0.301 57 F C 2.635 178.513 175.800 0.130 0.000 1.082 57 F CA 1.101 59.139 58.000 0.062 0.000 1.313 57 F CB -0.716 38.323 39.000 0.064 0.000 1.024 57 F HN 0.290 nan 8.300 nan 0.000 0.495 58 E N 0.227 120.580 120.200 0.255 0.000 2.021 58 E HA -0.165 4.185 4.350 0.000 0.000 0.189 58 E C 1.404 178.046 176.600 0.069 0.000 0.980 58 E CA 0.320 56.794 56.400 0.123 0.000 0.803 58 E CB -0.341 29.342 29.700 -0.029 0.000 0.766 58 E HN 0.161 nan 8.360 nan 0.000 0.449 59 L N 1.408 122.637 121.223 0.011 0.000 3.163 59 L HA 0.032 4.372 4.340 0.000 0.000 0.261 59 L C 0.071 177.008 176.870 0.110 0.000 1.313 59 L CA 0.937 55.774 54.840 -0.004 0.000 1.111 59 L CB -0.515 41.491 42.059 -0.089 0.000 1.511 59 L HN 0.316 nan 8.230 nan 0.000 0.419 60 F N -3.132 116.791 119.950 -0.045 0.000 2.960 60 F HA 0.155 4.682 4.527 0.000 0.000 0.403 60 F C 1.683 177.443 175.800 -0.067 0.000 0.955 60 F CA 0.018 57.993 58.000 -0.041 0.000 1.010 60 F CB 0.363 39.364 39.000 0.002 0.000 1.255 60 F HN 0.008 nan 8.300 nan 0.000 0.559 61 E N 1.127 121.289 120.200 -0.062 0.000 2.028 61 E HA -0.081 4.269 4.350 0.000 0.000 0.190 61 E C 1.736 178.207 176.600 -0.215 0.000 0.984 61 E CA 1.095 57.395 56.400 -0.167 0.000 0.800 61 E CB -0.279 29.412 29.700 -0.015 0.000 0.758 61 E HN 0.422 nan 8.360 nan 0.000 0.448 62 R N 0.807 121.240 120.500 -0.111 0.000 2.355 62 R HA -0.073 4.267 4.340 0.000 0.000 0.219 62 R C 2.067 178.306 176.300 -0.101 0.000 1.107 62 R CA 0.602 56.655 56.100 -0.078 0.000 1.021 62 R CB 0.099 30.376 30.300 -0.039 0.000 0.852 62 R HN -0.031 nan 8.270 nan 0.000 0.475 63 K N 0.528 120.795 120.400 -0.222 0.000 2.044 63 K HA 0.002 4.322 4.320 0.000 0.000 0.204 63 K C 2.019 178.504 176.600 -0.191 0.000 1.045 63 K CA 0.980 57.127 56.287 -0.234 0.000 0.951 63 K CB -0.219 31.992 32.500 -0.482 0.000 0.738 63 K HN 0.178 nan 8.250 nan 0.000 0.443 64 L N 1.556 122.532 121.223 -0.412 0.000 2.046 64 L HA -0.161 4.179 4.340 0.000 0.000 0.208 64 L C 2.297 179.139 176.870 -0.047 0.000 1.077 64 L CA 1.125 55.783 54.840 -0.303 0.000 0.747 64 L CB -0.441 41.176 42.059 -0.738 0.000 0.896 64 L HN 0.150 nan 8.230 nan 0.000 0.432 65 E N 0.548 120.722 120.200 -0.043 0.000 2.187 65 E HA -0.246 4.104 4.350 0.000 0.000 0.199 65 E C 1.783 178.404 176.600 0.034 0.000 1.004 65 E CA 1.723 58.155 56.400 0.053 0.000 0.813 65 E CB -0.241 29.480 29.700 0.036 0.000 0.736 65 E HN 0.643 nan 8.360 nan 0.000 0.468 66 M N -1.854 117.764 119.600 0.030 0.000 2.637 66 M HA 0.233 4.713 4.480 0.000 0.000 0.286 66 M C 0.268 176.491 176.300 -0.129 0.000 1.246 66 M CA 0.510 55.795 55.300 -0.024 0.000 0.978 66 M CB 0.500 33.089 32.600 -0.018 0.000 1.417 66 M HN -0.118 nan 8.290 nan 0.000 0.487 67 H N 0.008 119.071 119.070 -0.012 0.000 3.334 67 H HA 0.155 4.711 4.556 0.000 0.000 0.256 67 H C 0.404 175.739 175.328 0.010 0.000 1.162 67 H CA 0.492 56.554 56.048 0.025 0.000 1.030 67 H CB 0.553 30.321 29.762 0.010 0.000 2.151 67 H HN 0.698 nan 8.280 nan 0.000 0.742 68 Q N 0.349 120.186 119.800 0.063 0.000 2.306 68 Q HA -0.269 4.072 4.340 0.000 0.000 0.179 68 Q C 0.896 176.906 176.000 0.018 0.000 2.892 68 Q CA 2.482 58.285 55.803 -0.001 0.000 0.250 68 Q CB -1.389 27.299 28.738 -0.084 0.000 0.245 68 Q HN 0.674 nan 8.270 nan 0.000 0.415 69 G N -1.542 107.224 108.800 -0.056 0.000 4.718 69 G HA2 0.034 3.994 3.960 0.000 0.000 0.221 69 G HA3 0.034 3.994 3.960 0.000 0.000 0.221 69 G C -0.915 173.960 174.900 -0.042 0.000 0.720 69 G CA -0.102 45.023 45.100 0.041 0.000 1.094 69 G HN 0.335 nan 8.290 nan 0.000 0.760 70 H N 1.761 120.887 119.070 0.093 0.000 3.205 70 H HA 0.198 4.754 4.556 0.000 0.000 0.262 70 H C 1.668 177.014 175.328 0.029 0.000 1.333 70 H CA -0.170 55.919 56.048 0.068 0.000 1.499 70 H CB 1.385 31.196 29.762 0.081 0.000 1.609 70 H HN 0.238 nan 8.280 nan 0.000 0.498 71 L N 3.897 125.205 121.223 0.142 0.000 2.021 71 L HA -0.246 4.094 4.340 0.000 0.000 0.215 71 L C 2.147 179.097 176.870 0.133 0.000 1.074 71 L CA 1.522 56.438 54.840 0.127 0.000 0.760 71 L CB -0.512 41.629 42.059 0.137 0.000 0.889 71 L HN 0.468 nan 8.230 nan 0.000 0.433 72 L N -0.685 120.610 121.223 0.120 0.000 2.046 72 L HA -0.200 4.140 4.340 0.000 0.000 0.208 72 L C 2.498 179.404 176.870 0.060 0.000 1.077 72 L CA 1.763 56.655 54.840 0.087 0.000 0.747 72 L CB -0.675 41.423 42.059 0.066 0.000 0.896 72 L HN 0.214 nan 8.230 nan 0.000 0.432 73 K N -0.995 119.439 120.400 0.057 0.000 2.103 73 K HA -0.045 4.275 4.320 0.000 0.000 0.204 73 K C 2.270 178.787 176.600 -0.140 0.000 1.052 73 K CA 1.349 57.639 56.287 0.004 0.000 0.945 73 K CB -0.245 32.308 32.500 0.088 0.000 0.722 73 K HN 0.345 nan 8.250 nan 0.000 0.443 74 S N -0.007 115.597 115.700 -0.160 0.000 2.561 74 S HA 0.055 4.525 4.470 0.000 0.000 0.225 74 S C 1.506 176.151 174.600 0.076 0.000 0.977 74 S CA 0.813 58.844 58.200 -0.282 0.000 0.926 74 S CB 0.012 63.001 63.200 -0.352 0.000 0.769 74 S HN 0.342 nan 8.310 nan 0.000 0.533 75 A N 0.930 123.834 122.820 0.139 0.000 1.849 75 A HA 0.120 4.440 4.320 0.000 0.000 0.214 75 A C 2.113 179.781 177.584 0.141 0.000 1.269 75 A CA 1.230 53.394 52.037 0.210 0.000 0.605 75 A CB -1.231 17.852 19.000 0.137 0.000 0.937 75 A HN 0.391 nan 8.150 nan 0.000 0.461 76 V N 0.960 120.923 119.914 0.081 0.000 2.428 76 V HA -0.312 3.809 4.120 0.000 0.000 0.255 76 V C 2.505 178.646 176.094 0.078 0.000 1.080 76 V CA 2.375 64.715 62.300 0.066 0.000 1.083 76 V CB -1.053 30.795 31.823 0.042 0.000 0.665 76 V HN 0.497 nan 8.190 nan 0.000 0.461 77 E N -0.051 120.183 120.200 0.057 0.000 2.007 77 E HA -0.196 4.154 4.350 0.000 0.000 0.194 77 E C 2.181 178.851 176.600 0.117 0.000 0.999 77 E CA 1.380 57.814 56.400 0.056 0.000 0.811 77 E CB -0.693 28.985 29.700 -0.037 0.000 0.762 77 E HN 0.494 nan 8.360 nan 0.000 0.450 78 L N 1.225 122.556 121.223 0.180 0.000 2.051 78 L HA -0.206 4.134 4.340 0.000 0.000 0.214 78 L C 2.147 179.168 176.870 0.251 0.000 1.076 78 L CA 2.423 57.400 54.840 0.229 0.000 0.758 78 L CB -0.952 41.327 42.059 0.367 0.000 0.890 78 L HN 0.079 nan 8.230 nan 0.000 0.433 79 A N -0.488 122.486 122.820 0.257 0.000 1.858 79 A HA -0.269 4.051 4.320 0.000 0.000 0.216 79 A C 2.449 180.167 177.584 0.224 0.000 1.190 79 A CA 2.005 54.211 52.037 0.282 0.000 0.617 79 A CB -0.709 18.380 19.000 0.147 0.000 0.827 79 A HN 0.556 nan 8.150 nan 0.000 0.443 80 K N -0.467 120.021 120.400 0.146 0.000 2.001 80 K HA -0.273 4.047 4.320 0.000 0.000 0.214 80 K C 1.591 178.273 176.600 0.135 0.000 1.050 80 K CA 2.127 58.480 56.287 0.111 0.000 0.934 80 K CB -0.375 32.175 32.500 0.083 0.000 0.718 80 K HN 0.343 nan 8.250 nan 0.000 0.443 81 D N -0.132 120.348 120.400 0.134 0.000 2.158 81 D HA -0.215 4.425 4.640 0.000 0.000 0.197 81 D C 1.342 177.739 176.300 0.162 0.000 0.995 81 D CA 0.783 54.850 54.000 0.113 0.000 0.846 81 D CB -0.236 40.609 40.800 0.076 0.000 0.941 81 D HN 0.357 nan 8.370 nan 0.000 0.456 82 W N 1.832 123.142 121.300 0.015 0.000 1.809 82 W HA -0.167 4.494 4.660 0.000 0.000 0.292 82 W C 2.489 179.008 176.519 0.000 0.000 0.990 82 W CA 1.200 58.547 57.345 0.003 0.000 0.993 82 W CB -1.238 28.221 29.460 -0.002 0.000 1.106 82 W HN -0.073 nan 8.180 nan 0.000 0.501 83 R N -0.070 120.634 120.500 0.341 0.000 2.244 83 R HA -0.199 4.141 4.340 0.000 0.000 0.252 83 R C 2.048 178.417 176.300 0.115 0.000 1.177 83 R CA 2.254 58.437 56.100 0.139 0.000 1.004 83 R CB -0.360 29.946 30.300 0.010 0.000 0.873 83 R HN 0.202 nan 8.270 nan 0.000 0.469 84 T N -0.062 114.565 114.554 0.121 0.000 2.770 84 T HA -0.089 4.261 4.350 0.000 0.000 0.263 84 T C 0.518 175.260 174.700 0.070 0.000 1.039 84 T CA 0.899 63.047 62.100 0.079 0.000 1.142 84 T CB -0.154 68.757 68.868 0.071 0.000 0.868 84 T HN 0.271 nan 8.240 nan 0.000 0.435 85 D N 1.297 121.745 120.400 0.080 0.000 2.304 85 D HA 0.052 4.692 4.640 0.000 0.000 0.250 85 D C 1.167 177.503 176.300 0.059 0.000 1.107 85 D CA -0.335 53.697 54.000 0.053 0.000 0.885 85 D CB 0.954 41.772 40.800 0.030 0.000 1.192 85 D HN 0.300 nan 8.370 nan 0.000 0.436 86 R N 2.488 123.011 120.500 0.038 0.000 2.313 86 R HA 0.162 4.502 4.340 0.000 0.000 0.199 86 R C 0.661 176.977 176.300 0.027 0.000 0.958 86 R CA 0.204 56.326 56.100 0.036 0.000 1.047 86 R CB 0.156 30.470 30.300 0.024 0.000 0.955 86 R HN 0.196 nan 8.270 nan 0.000 0.481 87 A N 0.717 123.545 122.820 0.014 0.000 2.465 87 A HA 0.282 4.602 4.320 0.000 0.000 0.255 87 A C 1.127 178.698 177.584 -0.022 0.000 1.274 87 A CA -0.268 51.764 52.037 -0.008 0.000 0.920 87 A CB 0.372 19.356 19.000 -0.026 0.000 1.033 87 A HN 0.243 nan 8.150 nan 0.000 0.516 88 L N -1.934 119.298 121.223 0.015 0.000 3.017 88 L HA 0.255 4.595 4.340 0.000 0.000 0.265 88 L C 1.854 178.851 176.870 0.212 0.000 1.128 88 L CA 0.551 55.392 54.840 0.002 0.000 0.984 88 L CB -0.808 41.188 42.059 -0.106 0.000 1.464 88 L HN 0.358 nan 8.230 nan 0.000 0.556 89 R N 0.463 121.086 120.500 0.206 0.000 2.235 89 R HA -0.067 4.273 4.340 0.000 0.000 0.213 89 R C 1.022 177.409 176.300 0.144 0.000 1.059 89 R CA 0.513 56.740 56.100 0.210 0.000 0.997 89 R CB 0.239 30.611 30.300 0.121 0.000 0.884 89 R HN 0.021 nan 8.270 nan 0.000 0.462 90 K N 0.226 120.689 120.400 0.106 0.000 2.458 90 K HA 0.114 4.434 4.320 0.000 0.000 0.194 90 K C -0.718 175.929 176.600 0.079 0.000 1.024 90 K CA 0.343 56.672 56.287 0.070 0.000 1.108 90 K CB 0.357 32.880 32.500 0.038 0.000 0.846 90 K HN -0.081 nan 8.250 nan 0.000 0.518 91 L N 0.685 121.989 121.223 0.136 0.000 2.343 91 L HA 0.401 4.741 4.340 0.000 0.000 0.278 91 L C -0.349 176.687 176.870 0.276 0.000 0.996 91 L CA -0.433 54.491 54.840 0.141 0.000 0.831 91 L CB 1.788 43.883 42.059 0.061 0.000 1.232 91 L HN -0.050 nan 8.230 nan 0.000 0.413 92 E N 1.779 122.095 120.200 0.193 0.000 2.244 92 E HA 0.935 5.285 4.350 0.000 0.000 0.266 92 E C -0.561 176.149 176.600 0.183 0.000 0.914 92 E CA -0.715 55.796 56.400 0.185 0.000 0.794 92 E CB 2.837 32.580 29.700 0.071 0.000 1.210 92 E HN 0.718 nan 8.360 nan 0.000 0.414 93 A N 1.780 124.700 122.820 0.167 0.000 4.774 93 A HA 0.569 4.890 4.320 0.000 0.000 0.225 93 A C -1.760 175.881 177.584 0.095 0.000 0.934 93 A CA -0.669 51.460 52.037 0.153 0.000 0.596 93 A CB 0.782 19.919 19.000 0.229 0.000 1.899 93 A HN 0.483 nan 8.150 nan 0.000 0.946 94 M N -0.127 119.562 119.600 0.149 0.000 2.471 94 M HA 0.541 5.021 4.480 0.000 0.000 0.284 94 M C -1.871 174.532 176.300 0.170 0.000 1.203 94 M CA -0.061 55.298 55.300 0.098 0.000 0.915 94 M CB 2.300 34.914 32.600 0.024 0.000 1.734 94 M HN 0.586 nan 8.290 nan 0.000 0.485 95 L N 2.706 124.028 121.223 0.165 0.000 2.341 95 L HA 0.711 5.051 4.340 0.000 0.000 0.267 95 L C -1.101 175.837 176.870 0.114 0.000 1.009 95 L CA -0.865 54.083 54.840 0.181 0.000 0.819 95 L CB 2.543 44.709 42.059 0.177 0.000 1.323 95 L HN 0.624 nan 8.230 nan 0.000 0.425 96 I N 2.981 123.632 120.570 0.135 0.000 2.476 96 I HA 0.297 4.468 4.170 0.000 0.000 0.281 96 I C -0.675 175.477 176.117 0.058 0.000 1.040 96 I CA -0.660 60.684 61.300 0.073 0.000 1.094 96 I CB 1.953 39.985 38.000 0.053 0.000 1.219 96 I HN 0.256 nan 8.210 nan 0.000 0.450 97 V N 3.171 123.098 119.914 0.021 0.000 2.581 97 V HA 1.002 5.123 4.120 0.000 0.000 0.303 97 V C -0.141 175.976 176.094 0.038 0.000 1.041 97 V CA -0.485 61.821 62.300 0.010 0.000 0.907 97 V CB 1.609 33.422 31.823 -0.016 0.000 0.994 97 V HN 0.745 nan 8.190 nan 0.000 0.442 98 A N 3.274 126.121 122.820 0.044 0.000 2.465 98 A HA 0.798 5.118 4.320 0.000 0.000 0.292 98 A C -1.034 176.587 177.584 0.061 0.000 1.041 98 A CA -0.296 51.772 52.037 0.050 0.000 0.718 98 A CB 1.607 20.628 19.000 0.034 0.000 1.266 98 A HN 1.214 nan 8.150 nan 0.000 0.403 99 D N 0.533 120.976 120.400 0.072 0.000 2.621 99 D HA 0.496 5.136 4.640 0.000 0.000 0.255 99 D C 0.588 176.923 176.300 0.059 0.000 1.122 99 D CA -0.479 53.567 54.000 0.077 0.000 1.096 99 D CB 0.572 41.434 40.800 0.103 0.000 1.282 99 D HN 0.276 nan 8.370 nan 0.000 0.619 100 E N -1.121 119.110 120.200 0.053 0.000 2.401 100 E HA -0.115 4.235 4.350 0.000 0.000 0.199 100 E C 1.295 177.919 176.600 0.041 0.000 1.023 100 E CA 1.122 57.547 56.400 0.041 0.000 0.859 100 E CB 0.050 29.769 29.700 0.032 0.000 0.780 100 E HN 0.459 nan 8.360 nan 0.000 0.523 101 K N -0.636 119.794 120.400 0.050 0.000 2.350 101 K HA 0.065 4.385 4.320 0.000 0.000 0.196 101 K C 0.127 176.757 176.600 0.050 0.000 1.084 101 K CA 0.537 56.855 56.287 0.050 0.000 0.967 101 K CB 0.511 33.048 32.500 0.061 0.000 0.950 101 K HN 0.153 nan 8.250 nan 0.000 0.512 102 E N -1.259 118.974 120.200 0.056 0.000 2.425 102 E HA 0.349 4.699 4.350 0.000 0.000 0.272 102 E C -1.410 175.222 176.600 0.053 0.000 1.061 102 E CA -1.153 55.278 56.400 0.051 0.000 0.877 102 E CB 1.667 31.401 29.700 0.057 0.000 1.590 102 E HN -0.101 nan 8.360 nan 0.000 0.462 103 S N 0.623 116.351 115.700 0.046 0.000 2.545 103 S HA 0.331 4.801 4.470 0.000 0.000 0.259 103 S C -1.301 173.320 174.600 0.036 0.000 1.092 103 S CA -0.815 57.411 58.200 0.043 0.000 1.054 103 S CB 0.588 63.806 63.200 0.031 0.000 1.146 103 S HN 0.391 nan 8.310 nan 0.000 0.447 104 L N 2.774 124.022 121.223 0.042 0.000 2.342 104 L HA 0.634 4.974 4.340 0.000 0.000 0.271 104 L C 0.006 176.890 176.870 0.025 0.000 1.008 104 L CA -0.670 54.190 54.840 0.033 0.000 0.818 104 L CB 1.146 43.231 42.059 0.043 0.000 1.296 104 L HN 0.648 nan 8.230 nan 0.000 0.427 105 I N 3.346 123.925 120.570 0.015 0.000 2.352 105 I HA 0.291 4.461 4.170 0.000 0.000 0.290 105 I C 0.091 176.215 176.117 0.012 0.000 1.036 105 I CA -0.185 61.122 61.300 0.011 0.000 1.336 105 I CB 0.948 38.946 38.000 -0.002 0.000 1.407 105 I HN 0.381 nan 8.210 nan 0.000 0.497 106 I N 5.891 126.478 120.570 0.029 0.000 2.498 106 I HA 0.455 4.625 4.170 0.000 0.000 0.301 106 I C 0.307 176.455 176.117 0.052 0.000 0.984 106 I CA -0.230 61.105 61.300 0.058 0.000 1.204 106 I CB 1.944 39.990 38.000 0.077 0.000 1.362 106 I HN 0.575 nan 8.210 nan 0.000 0.471 107 T N 0.221 114.728 114.554 -0.079 0.000 2.853 107 T HA 0.406 4.756 4.350 0.000 0.000 0.311 107 T C 0.478 174.483 174.700 -1.159 0.000 1.307 107 T CA -0.388 61.456 62.100 -0.426 0.000 1.019 107 T CB 1.528 70.219 68.868 -0.296 0.000 1.264 107 T HN 0.678 nan 8.240 nan 0.000 0.497 108 G N 0.189 107.837 108.800 -1.921 0.000 2.551 108 G HA2 0.161 4.121 3.960 0.000 0.000 0.216 108 G HA3 0.161 4.121 3.960 0.000 0.000 0.216 108 G C 1.056 175.364 174.900 -0.987 0.000 1.137 108 G CA -0.146 43.472 45.100 -2.469 0.000 0.798 108 G HN 0.820 nan 8.290 nan 0.000 0.536 109 I N 1.908 122.117 120.570 -0.601 0.000 3.535 109 I HA 0.124 4.294 4.170 0.000 0.000 0.307 109 I C 1.468 177.429 176.117 -0.260 0.000 1.200 109 I CA 0.270 61.374 61.300 -0.327 0.000 1.193 109 I CB -0.954 36.913 38.000 -0.222 0.000 1.003 109 I HN 0.170 nan 8.210 nan 0.000 0.505 110 G N 3.293 111.903 108.800 -0.316 0.000 2.387 110 G HA2 -0.205 3.756 3.960 0.000 0.000 0.270 110 G HA3 -0.205 3.756 3.960 0.000 0.000 0.270 110 G C -0.449 174.378 174.900 -0.122 0.000 0.957 110 G CA 0.362 45.355 45.100 -0.179 0.000 1.352 110 G HN 0.731 nan 8.290 nan 0.000 0.457 111 D N -2.145 118.187 120.400 -0.114 0.000 2.997 111 D HA 0.423 5.063 4.640 0.000 0.000 0.276 111 D C -0.207 176.064 176.300 -0.048 0.000 1.141 111 D CA -0.061 53.898 54.000 -0.067 0.000 0.727 111 D CB 0.905 41.662 40.800 -0.072 0.000 1.306 111 D HN 1.322 nan 8.370 nan 0.000 0.439 112 V N -3.166 116.734 119.914 -0.022 0.000 3.158 112 V HA 0.925 5.045 4.120 0.000 0.000 0.315 112 V C -0.584 175.504 176.094 -0.010 0.000 1.148 112 V CA -0.851 61.446 62.300 -0.004 0.000 1.042 112 V CB 1.892 33.725 31.823 0.016 0.000 1.101 112 V HN 0.603 nan 8.190 nan 0.000 0.448 113 V N 1.443 121.356 119.914 -0.002 0.000 2.498 113 V HA 0.398 4.518 4.120 0.000 0.000 0.283 113 V C -0.629 175.466 176.094 0.002 0.000 1.015 113 V CA -0.287 62.010 62.300 -0.006 0.000 0.867 113 V CB 1.089 32.903 31.823 -0.014 0.000 1.025 113 V HN 0.985 nan 8.190 nan 0.000 0.441 114 Q N 5.003 124.805 119.800 0.003 0.000 2.349 114 Q HA 0.397 4.737 4.340 0.000 0.000 0.254 114 Q C -2.017 173.985 176.000 0.003 0.000 0.980 114 Q CA -1.559 54.249 55.803 0.008 0.000 0.924 114 Q CB 1.718 30.462 28.738 0.010 0.000 1.209 114 Q HN 0.501 nan 8.270 nan 0.000 0.445 115 P HA -0.077 nan 4.420 nan 0.000 0.295 115 P C -0.341 176.959 177.300 -0.000 0.000 1.300 115 P CA 0.037 63.136 63.100 -0.001 0.000 0.801 115 P CB 0.555 32.256 31.700 0.001 0.000 1.420 116 E N -1.980 118.219 120.200 -0.001 0.000 2.440 116 E HA 0.190 4.540 4.350 0.000 0.000 0.263 116 E C 0.755 177.356 176.600 0.002 0.000 0.938 116 E CA -0.449 55.951 56.400 -0.000 0.000 0.831 116 E CB 0.385 30.083 29.700 -0.003 0.000 1.456 116 E HN 0.138 nan 8.360 nan 0.000 0.427 117 E N -0.018 120.183 120.200 0.002 0.000 2.271 117 E HA -0.273 4.077 4.350 0.000 0.000 0.209 117 E C 0.710 177.312 176.600 0.004 0.000 1.046 117 E CA 2.241 58.643 56.400 0.004 0.000 0.840 117 E CB -0.165 29.537 29.700 0.003 0.000 0.738 117 E HN 0.441 nan 8.360 nan 0.000 0.470 118 D N 0.038 120.439 120.400 0.002 0.000 2.178 118 D HA -0.109 4.531 4.640 0.000 0.000 0.202 118 D C 0.080 176.382 176.300 0.002 0.000 0.974 118 D CA 0.801 54.801 54.000 0.001 0.000 0.841 118 D CB 0.018 40.816 40.800 -0.003 0.000 0.953 118 D HN -0.047 nan 8.370 nan 0.000 0.478 119 Q N -0.366 119.435 119.800 0.003 0.000 2.455 119 Q HA -0.165 4.176 4.340 0.000 0.000 0.343 119 Q C -0.896 175.104 176.000 0.001 0.000 1.458 119 Q CA 0.695 56.501 55.803 0.005 0.000 0.923 119 Q CB -1.421 27.323 28.738 0.009 0.000 1.149 119 Q HN 0.495 nan 8.270 nan 0.000 0.357 120 I N 0.671 121.239 120.570 -0.004 0.000 2.802 120 I HA 0.602 4.772 4.170 0.000 0.000 0.298 120 I C -0.046 176.062 176.117 -0.014 0.000 1.176 120 I CA -0.876 60.418 61.300 -0.011 0.000 1.025 120 I CB 2.165 40.156 38.000 -0.014 0.000 1.243 120 I HN 0.124 nan 8.210 nan 0.000 0.424 121 L N 3.569 124.780 121.223 -0.020 0.000 2.469 121 L HA 0.927 5.267 4.340 0.000 0.000 0.256 121 L C -1.086 175.763 176.870 -0.034 0.000 1.006 121 L CA -0.647 54.179 54.840 -0.023 0.000 0.832 121 L CB 2.391 44.442 42.059 -0.013 0.000 1.421 121 L HN 0.777 nan 8.230 nan 0.000 0.410 122 A N 2.178 124.975 122.820 -0.039 0.000 2.582 122 A HA 0.838 5.158 4.320 0.000 0.000 0.297 122 A C -1.519 176.034 177.584 -0.051 0.000 1.059 122 A CA -0.423 51.584 52.037 -0.050 0.000 0.705 122 A CB 1.726 20.689 19.000 -0.062 0.000 1.279 122 A HN 0.718 nan 8.150 nan 0.000 0.404 123 I N -1.400 119.140 120.570 -0.049 0.000 3.191 123 I HA 0.979 5.149 4.170 0.000 0.000 0.313 123 I C 0.192 176.283 176.117 -0.044 0.000 1.193 123 I CA -0.480 60.794 61.300 -0.044 0.000 0.968 123 I CB 2.212 40.199 38.000 -0.021 0.000 1.262 123 I HN 2.312 nan 8.210 nan 0.000 0.456 124 G N 1.965 110.746 108.800 -0.031 0.000 2.650 124 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 124 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 124 G C 0.315 175.217 174.900 0.004 0.000 1.205 124 G CA -0.078 45.017 45.100 -0.009 0.000 0.781 124 G HN 1.683 nan 8.290 nan 0.000 0.648 125 S N -0.141 115.598 115.700 0.066 0.000 2.428 125 S HA -0.110 4.361 4.470 0.000 0.000 0.240 125 S C 2.437 177.079 174.600 0.070 0.000 1.036 125 S CA 2.405 60.662 58.200 0.094 0.000 1.009 125 S CB -0.408 62.936 63.200 0.241 0.000 0.803 125 S HN 2.186 nan 8.310 nan 0.000 0.486 126 G N 1.185 110.043 108.800 0.097 0.000 2.408 126 G HA2 0.343 4.303 3.960 0.000 0.000 0.213 126 G HA3 0.343 4.303 3.960 0.000 0.000 0.213 126 G C 1.450 176.313 174.900 -0.061 0.000 1.177 126 G CA 0.473 45.678 45.100 0.175 0.000 0.802 126 G HN 0.821 nan 8.290 nan 0.000 0.533 127 G N 1.941 110.699 108.800 -0.070 0.000 3.761 127 G HA2 -0.516 3.444 3.960 0.000 0.000 0.287 127 G HA3 -0.516 3.444 3.960 0.000 0.000 0.287 127 G C 1.606 176.403 174.900 -0.170 0.000 1.028 127 G CA 1.528 46.560 45.100 -0.113 0.000 0.969 127 G HN 0.444 nan 8.290 nan 0.000 1.348 128 N N 0.141 118.673 118.700 -0.281 0.000 2.187 128 N HA -0.197 4.543 4.740 0.000 0.000 0.194 128 N C 1.914 177.274 175.510 -0.250 0.000 1.002 128 N CA 2.158 55.031 53.050 -0.295 0.000 0.882 128 N CB -0.480 37.786 38.487 -0.369 0.000 1.003 128 N HN 0.641 nan 8.380 nan 0.000 0.443 129 Y N 1.045 121.325 120.300 -0.032 0.000 2.133 129 Y HA -0.023 4.527 4.550 0.000 0.000 0.287 129 Y C 2.638 178.515 175.900 -0.037 0.000 1.134 129 Y CA 0.712 58.793 58.100 -0.032 0.000 1.133 129 Y CB -1.054 37.388 38.460 -0.031 0.000 0.987 129 Y HN 0.026 nan 8.280 nan 0.000 0.502 130 A N 0.202 123.078 122.820 0.094 0.000 1.908 130 A HA -0.194 4.126 4.320 0.000 0.000 0.218 130 A C 2.255 179.831 177.584 -0.013 0.000 1.181 130 A CA 1.801 53.846 52.037 0.014 0.000 0.627 130 A CB -1.178 17.801 19.000 -0.035 0.000 0.818 130 A HN 0.438 nan 8.150 nan 0.000 0.445 131 L N 0.231 121.435 121.223 -0.033 0.000 2.012 131 L HA -0.140 4.200 4.340 0.000 0.000 0.210 131 L C 2.413 179.270 176.870 -0.021 0.000 1.073 131 L CA 2.805 57.622 54.840 -0.038 0.000 0.748 131 L CB -0.942 41.082 42.059 -0.059 0.000 0.891 131 L HN 0.285 nan 8.230 nan 0.000 0.431 132 S N 0.148 115.843 115.700 -0.009 0.000 2.370 132 S HA -0.179 4.291 4.470 0.000 0.000 0.226 132 S C 2.082 176.689 174.600 0.012 0.000 1.033 132 S CA 1.199 59.404 58.200 0.007 0.000 1.011 132 S CB -0.790 62.430 63.200 0.034 0.000 0.852 132 S HN 0.728 nan 8.310 nan 0.000 0.457 133 A N 2.065 124.896 122.820 0.018 0.000 1.845 133 A HA 0.120 4.440 4.320 0.000 0.000 0.215 133 A C 2.379 179.964 177.584 0.001 0.000 1.195 133 A CA 1.809 53.853 52.037 0.013 0.000 0.616 133 A CB -1.496 17.512 19.000 0.013 0.000 0.832 133 A HN 0.516 nan 8.150 nan 0.000 0.443 134 A N 0.132 122.946 122.820 -0.009 0.000 1.877 134 A HA -0.315 4.006 4.320 0.000 0.000 0.218 134 A C 2.141 179.722 177.584 -0.006 0.000 1.301 134 A CA 2.324 54.353 52.037 -0.013 0.000 0.699 134 A CB -0.955 18.032 19.000 -0.022 0.000 0.844 134 A HN 0.573 nan 8.150 nan 0.000 0.464 135 R N -0.622 119.874 120.500 -0.007 0.000 2.198 135 R HA -0.248 4.092 4.340 0.000 0.000 0.258 135 R C 2.377 178.677 176.300 -0.000 0.000 1.173 135 R CA 1.416 57.513 56.100 -0.004 0.000 0.991 135 R CB -0.735 29.561 30.300 -0.006 0.000 0.879 135 R HN 0.612 nan 8.270 nan 0.000 0.460 136 A N 1.466 124.287 122.820 0.002 0.000 1.851 136 A HA -0.166 4.154 4.320 0.000 0.000 0.216 136 A C 2.072 179.659 177.584 0.005 0.000 1.195 136 A CA 1.206 53.246 52.037 0.005 0.000 0.622 136 A CB -0.424 18.581 19.000 0.008 0.000 0.831 136 A HN 0.055 nan 8.150 nan 0.000 0.444 137 L N -0.274 120.952 121.223 0.005 0.000 1.943 137 L HA -0.149 4.191 4.340 0.000 0.000 0.215 137 L C 2.714 179.589 176.870 0.007 0.000 1.074 137 L CA 1.709 56.553 54.840 0.007 0.000 0.759 137 L CB -1.930 40.134 42.059 0.008 0.000 0.888 137 L HN 0.231 nan 8.230 nan 0.000 0.433 138 V N 0.358 120.275 119.914 0.005 0.000 2.236 138 V HA -0.355 3.765 4.120 0.000 0.000 0.255 138 V C 2.466 178.564 176.094 0.005 0.000 1.068 138 V CA 2.090 64.393 62.300 0.006 0.000 1.044 138 V CB -0.751 31.075 31.823 0.004 0.000 0.653 138 V HN 0.505 nan 8.190 nan 0.000 0.448 139 E N -0.471 119.731 120.200 0.004 0.000 2.393 139 E HA -0.210 4.140 4.350 0.000 0.000 0.201 139 E C 1.379 177.982 176.600 0.005 0.000 1.025 139 E CA 1.421 57.823 56.400 0.004 0.000 0.856 139 E CB -0.088 29.614 29.700 0.002 0.000 0.771 139 E HN 0.761 nan 8.360 nan 0.000 0.526 140 N N -1.251 117.453 118.700 0.006 0.000 3.490 140 N HA -0.029 4.711 4.740 0.000 0.000 0.213 140 N C -0.147 175.368 175.510 0.008 0.000 1.237 140 N CA 0.544 53.598 53.050 0.006 0.000 1.142 140 N CB 0.091 38.582 38.487 0.006 0.000 1.246 140 N HN -0.010 nan 8.380 nan 0.000 0.684 141 T N -0.021 114.538 114.554 0.009 0.000 2.855 141 T HA 0.077 4.427 4.350 0.000 0.000 0.322 141 T C 0.606 175.314 174.700 0.012 0.000 1.088 141 T CA 0.192 62.299 62.100 0.011 0.000 1.104 141 T CB 0.656 69.532 68.868 0.013 0.000 0.996 141 T HN 0.065 nan 8.240 nan 0.000 0.549 142 E N 0.584 120.792 120.200 0.013 0.000 2.474 142 E HA 0.187 4.537 4.350 0.000 0.000 0.194 142 E C 0.769 177.380 176.600 0.018 0.000 1.041 142 E CA -0.146 56.262 56.400 0.014 0.000 0.874 142 E CB -0.178 29.530 29.700 0.013 0.000 0.914 142 E HN 0.656 nan 8.360 nan 0.000 0.498 143 L N 2.154 123.390 121.223 0.021 0.000 2.654 143 L HA -0.157 4.183 4.340 0.000 0.000 0.309 143 L C 1.381 178.270 176.870 0.033 0.000 1.267 143 L CA 0.225 55.083 54.840 0.029 0.000 0.866 143 L CB -0.286 41.792 42.059 0.031 0.000 1.108 143 L HN 0.087 nan 8.230 nan 0.000 0.516 144 S N 2.105 117.831 115.700 0.045 0.000 2.641 144 S HA 0.180 4.650 4.470 0.000 0.000 0.251 144 S C 1.073 175.707 174.600 0.057 0.000 1.332 144 S CA -0.094 58.137 58.200 0.052 0.000 0.968 144 S CB 0.906 64.146 63.200 0.068 0.000 0.987 144 S HN 0.692 nan 8.310 nan 0.000 0.587 145 A N 0.075 122.934 122.820 0.064 0.000 1.855 145 A HA -0.034 4.286 4.320 0.000 0.000 0.213 145 A C 2.285 179.908 177.584 0.064 0.000 1.195 145 A CA 1.375 53.443 52.037 0.051 0.000 0.610 145 A CB -1.593 17.435 19.000 0.048 0.000 0.837 145 A HN 1.030 nan 8.150 nan 0.000 0.444 146 H N 0.365 119.441 119.070 0.010 0.000 2.267 146 H HA -0.150 4.406 4.556 0.000 0.000 0.297 146 H C 1.888 177.226 175.328 0.017 0.000 1.080 146 H CA 2.199 58.254 56.048 0.013 0.000 1.278 146 H CB -0.370 29.403 29.762 0.018 0.000 1.365 146 H HN 0.618 nan 8.280 nan 0.000 0.489 147 E N 0.225 120.577 120.200 0.252 0.000 2.108 147 E HA -0.213 4.137 4.350 0.000 0.000 0.203 147 E C 2.593 179.219 176.600 0.043 0.000 1.022 147 E CA 1.540 58.040 56.400 0.165 0.000 0.823 147 E CB -0.092 29.678 29.700 0.118 0.000 0.744 147 E HN 0.505 nan 8.360 nan 0.000 0.456 148 I N 0.503 121.084 120.570 0.018 0.000 2.090 148 I HA -0.240 3.931 4.170 0.000 0.000 0.236 148 I C 2.188 178.270 176.117 -0.058 0.000 1.064 148 I CA 0.936 62.229 61.300 -0.012 0.000 1.324 148 I CB -0.160 37.837 38.000 -0.006 0.000 1.044 148 I HN -0.014 nan 8.210 nan 0.000 0.399 149 V N 0.972 120.828 119.914 -0.095 0.000 3.284 149 V HA -0.199 3.921 4.120 0.000 0.000 0.273 149 V C 2.148 178.116 176.094 -0.210 0.000 1.178 149 V CA 1.271 63.483 62.300 -0.146 0.000 1.177 149 V CB -0.989 30.744 31.823 -0.149 0.000 0.793 149 V HN 0.458 nan 8.190 nan 0.000 0.536 150 E N 1.250 121.342 120.200 -0.180 0.000 2.048 150 E HA -0.081 4.269 4.350 0.000 0.000 0.193 150 E C 2.134 178.716 176.600 -0.029 0.000 0.956 150 E CA 0.820 57.148 56.400 -0.120 0.000 0.846 150 E CB -0.076 29.589 29.700 -0.059 0.000 0.827 150 E HN 0.493 nan 8.360 nan 0.000 0.466 151 K N 0.547 120.956 120.400 0.014 0.000 2.228 151 K HA -0.114 4.206 4.320 0.000 0.000 0.205 151 K C 2.317 178.922 176.600 0.008 0.000 1.045 151 K CA 1.420 57.731 56.287 0.040 0.000 0.931 151 K CB -0.103 32.416 32.500 0.033 0.000 0.727 151 K HN -0.004 nan 8.250 nan 0.000 0.458 152 S N 1.261 116.934 115.700 -0.045 0.000 2.355 152 S HA -0.036 4.435 4.470 0.000 0.000 0.222 152 S C 1.907 176.447 174.600 -0.101 0.000 1.031 152 S CA 0.854 59.019 58.200 -0.058 0.000 0.993 152 S CB -0.144 63.013 63.200 -0.073 0.000 0.859 152 S HN 0.203 nan 8.310 nan 0.000 0.453 153 L N 0.965 122.037 121.223 -0.251 0.000 2.042 153 L HA -0.165 4.175 4.340 0.000 0.000 0.210 153 L C 2.689 179.454 176.870 -0.176 0.000 1.076 153 L CA 1.360 55.920 54.840 -0.467 0.000 0.749 153 L CB -0.499 40.789 42.059 -1.285 0.000 0.893 153 L HN 0.225 nan 8.230 nan 0.000 0.432 154 R N 1.113 121.663 120.500 0.084 0.000 2.097 154 R HA -0.197 4.143 4.340 0.000 0.000 0.236 154 R C 2.128 178.511 176.300 0.138 0.000 1.135 154 R CA 1.912 58.203 56.100 0.318 0.000 0.934 154 R CB -0.754 29.692 30.300 0.244 0.000 0.846 154 R HN 0.233 nan 8.270 nan 0.000 0.431 155 I N 0.455 121.064 120.570 0.066 0.000 2.236 155 I HA -0.346 3.824 4.170 0.000 0.000 0.249 155 I C 2.346 178.471 176.117 0.013 0.000 1.102 155 I CA 1.470 62.789 61.300 0.031 0.000 1.365 155 I CB -0.563 37.452 38.000 0.026 0.000 1.051 155 I HN 0.399 nan 8.210 nan 0.000 0.420 156 A N 1.135 123.976 122.820 0.035 0.000 1.821 156 A HA -0.102 4.218 4.320 0.000 0.000 0.215 156 A C 2.512 180.108 177.584 0.020 0.000 1.216 156 A CA 1.724 53.795 52.037 0.057 0.000 0.615 156 A CB -1.673 17.370 19.000 0.072 0.000 0.862 156 A HN 0.409 nan 8.150 nan 0.000 0.450 157 G N -0.459 108.388 108.800 0.080 0.000 2.626 157 G HA2 -0.331 3.629 3.960 0.000 0.000 0.224 157 G HA3 -0.331 3.629 3.960 0.000 0.000 0.224 157 G C 0.946 175.864 174.900 0.031 0.000 1.095 157 G CA 1.633 46.792 45.100 0.098 0.000 0.738 157 G HN 0.501 nan 8.290 nan 0.000 0.600 158 D N -0.352 120.051 120.400 0.005 0.000 2.323 158 D HA 0.100 4.740 4.640 0.000 0.000 0.209 158 D C 2.375 178.611 176.300 -0.107 0.000 0.973 158 D CA 0.210 54.190 54.000 -0.034 0.000 0.874 158 D CB 0.161 40.951 40.800 -0.016 0.000 0.930 158 D HN 0.452 nan 8.370 nan 0.000 0.521 159 I N -0.515 119.939 120.570 -0.194 0.000 3.526 159 I HA 0.053 4.224 4.170 0.000 0.000 0.294 159 I C 0.972 176.851 176.117 -0.396 0.000 1.229 159 I CA -0.040 61.046 61.300 -0.356 0.000 1.408 159 I CB 0.639 38.276 38.000 -0.604 0.000 1.127 159 I HN -0.032 nan 8.210 nan 0.000 0.439 160 C N 1.460 120.595 119.300 -0.275 0.000 2.370 160 C HA 0.367 4.827 4.460 0.000 0.000 0.354 160 C C 1.915 176.849 174.990 -0.093 0.000 1.218 160 C CA -0.517 58.404 59.018 -0.162 0.000 2.154 160 C CB 1.199 28.945 27.740 0.011 0.000 2.391 160 C HN 0.343 nan 8.230 nan 0.000 0.540 161 V N 1.828 121.646 119.914 -0.159 0.000 3.590 161 V HA 0.287 4.407 4.120 0.000 0.000 0.265 161 V C 1.161 177.368 176.094 0.188 0.000 1.239 161 V CA 0.992 63.248 62.300 -0.074 0.000 1.117 161 V CB -0.948 30.759 31.823 -0.193 0.000 0.818 161 V HN 0.874 nan 8.190 nan 0.000 0.451 162 F N 1.006 120.974 119.950 0.030 0.000 2.664 162 F HA 0.367 4.894 4.527 0.000 0.000 0.303 162 F C 0.615 176.437 175.800 0.036 0.000 1.092 162 F CA -0.285 57.734 58.000 0.032 0.000 1.305 162 F CB 0.765 39.786 39.000 0.035 0.000 1.054 162 F HN 0.134 nan 8.300 nan 0.000 0.565 163 T N 0.734 115.416 114.554 0.213 0.000 2.879 163 T HA 0.230 4.580 4.350 0.000 0.000 0.290 163 T C -0.451 174.336 174.700 0.145 0.000 0.993 163 T CA -0.804 61.390 62.100 0.157 0.000 0.975 163 T CB 1.651 70.599 68.868 0.133 0.000 0.981 163 T HN 0.137 nan 8.240 nan 0.000 0.439 164 N N 0.407 119.205 118.700 0.163 0.000 2.681 164 N HA 0.383 5.123 4.740 0.000 0.000 0.311 164 N C 1.222 176.866 175.510 0.223 0.000 1.303 164 N CA -0.388 52.746 53.050 0.140 0.000 0.926 164 N CB -0.050 38.487 38.487 0.083 0.000 1.136 164 N HN 0.443 nan 8.380 nan 0.000 0.592 165 T N -4.594 109.966 114.554 0.009 0.000 3.057 165 T HA 0.142 4.492 4.350 0.000 0.000 0.254 165 T C 0.322 174.516 174.700 -0.845 0.000 1.094 165 T CA -0.020 61.859 62.100 -0.368 0.000 1.088 165 T CB -0.751 67.928 68.868 -0.316 0.000 0.934 165 T HN 0.505 nan 8.240 nan 0.000 0.497 166 N N 1.238 119.777 118.700 -0.267 0.000 2.431 166 N HA 0.303 5.043 4.740 0.000 0.000 0.265 166 N C -0.908 174.681 175.510 0.132 0.000 1.184 166 N CA -0.194 52.758 53.050 -0.162 0.000 0.943 166 N CB -0.113 38.357 38.487 -0.028 0.000 1.080 166 N HN 0.401 nan 8.380 nan 0.000 0.477 167 F N 0.604 120.555 119.950 0.002 0.000 2.631 167 F HA 0.553 5.080 4.527 0.000 0.000 0.350 167 F C 0.481 176.283 175.800 0.004 0.000 1.080 167 F CA -1.211 56.787 58.000 -0.004 0.000 1.026 167 F CB 2.023 41.016 39.000 -0.012 0.000 1.347 167 F HN 0.107 nan 8.300 nan 0.000 0.501 168 T N 1.993 116.676 114.554 0.215 0.000 3.348 168 T HA 0.407 4.757 4.350 0.000 0.000 0.328 168 T C -0.888 173.857 174.700 0.076 0.000 0.913 168 T CA -0.367 61.805 62.100 0.120 0.000 1.043 168 T CB 0.750 69.671 68.868 0.087 0.000 1.021 168 T HN 0.173 nan 8.240 nan 0.000 0.461 169 I N 2.643 123.265 120.570 0.087 0.000 2.577 169 I HA 0.635 4.805 4.170 0.000 0.000 0.305 169 I C 0.243 176.409 176.117 0.082 0.000 0.986 169 I CA -0.569 60.761 61.300 0.050 0.000 1.189 169 I CB 1.208 39.220 38.000 0.020 0.000 1.355 169 I HN 0.358 nan 8.210 nan 0.000 0.476 170 E N 3.673 123.911 120.200 0.063 0.000 2.383 170 E HA 0.594 4.944 4.350 0.000 0.000 0.275 170 E C -1.131 175.514 176.600 0.074 0.000 0.918 170 E CA -0.702 55.739 56.400 0.069 0.000 0.764 170 E CB 2.410 32.135 29.700 0.042 0.000 1.252 170 E HN 0.547 nan 8.360 nan 0.000 0.449 171 E N 0.575 120.818 120.200 0.072 0.000 2.447 171 E HA 0.511 4.861 4.350 0.000 0.000 0.258 171 E C 0.390 177.016 176.600 0.043 0.000 0.916 171 E CA -0.685 55.754 56.400 0.065 0.000 0.846 171 E CB 1.703 31.448 29.700 0.076 0.000 1.517 171 E HN 0.174 nan 8.360 nan 0.000 0.418 172 L N -0.567 120.678 121.223 0.037 0.000 2.666 172 L HA 0.283 4.623 4.340 0.000 0.000 0.184 172 L C -1.516 175.367 176.870 0.022 0.000 1.092 172 L CA -0.313 54.544 54.840 0.029 0.000 0.857 172 L CB -0.191 41.886 42.059 0.031 0.000 1.281 172 L HN 0.353 nan 8.230 nan 0.000 0.489 173 P HA 0.269 nan 4.420 nan 0.000 0.278 173 P C -0.690 176.616 177.300 0.010 0.000 1.270 173 P CA 0.377 63.485 63.100 0.013 0.000 0.800 173 P CB 0.252 31.960 31.700 0.013 0.000 1.142 174 N N 0.000 118.703 118.700 0.005 0.000 1.763 174 N HA 0.000 4.740 4.740 0.000 0.000 0.220 174 N CA 0.000 nan 53.050 nan 0.000 0.885 174 N CB 0.000 nan 38.487 nan 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667