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_L 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 0.000 174.725 174.700 0.041 0.000 1.109 1 T CA 0.000 62.132 62.100 0.053 0.000 1.349 1 T CB 0.000 68.879 68.868 0.018 0.000 0.612 2 T N 4.302 118.877 114.554 0.036 0.000 2.937 2 T HA 0.610 4.960 4.350 0.000 0.000 0.297 2 T C -0.782 173.927 174.700 0.015 0.000 0.991 2 T CA -0.662 61.462 62.100 0.040 0.000 0.990 2 T CB 0.747 69.668 68.868 0.089 0.000 0.991 2 T HN 0.397 nan 8.240 nan 0.000 0.440 3 I N 3.342 123.909 120.570 -0.004 0.000 2.509 3 I HA 0.682 4.852 4.170 0.000 0.000 0.293 3 I C -0.431 175.682 176.117 -0.007 0.000 1.020 3 I CA -1.134 60.159 61.300 -0.011 0.000 1.088 3 I CB 1.733 39.724 38.000 -0.015 0.000 1.267 3 I HN 0.372 nan 8.210 nan 0.000 0.430 4 V N 5.116 125.021 119.914 -0.014 0.000 2.733 4 V HA 0.617 4.737 4.120 0.000 0.000 0.306 4 V C -0.912 175.167 176.094 -0.024 0.000 1.084 4 V CA -0.161 62.126 62.300 -0.021 0.000 0.905 4 V CB 2.275 34.079 31.823 -0.032 0.000 1.010 4 V HN 0.838 nan 8.190 nan 0.000 0.424 5 S N 5.230 120.921 115.700 -0.015 0.000 2.596 5 S HA 0.807 5.277 4.470 0.000 0.000 0.318 5 S C -0.962 173.630 174.600 -0.014 0.000 1.097 5 S CA -0.421 57.772 58.200 -0.011 0.000 1.080 5 S CB 1.291 64.494 63.200 0.005 0.000 0.991 5 S HN 0.794 nan 8.310 nan 0.000 0.471 6 V N 5.014 124.916 119.914 -0.019 0.000 2.881 6 V HA 0.706 4.826 4.120 0.000 0.000 0.316 6 V C 0.031 176.121 176.094 -0.007 0.000 1.070 6 V CA -0.952 61.338 62.300 -0.017 0.000 0.976 6 V CB 2.003 33.809 31.823 -0.027 0.000 1.038 6 V HN 0.853 nan 8.190 nan 0.000 0.446 7 R N 2.946 123.443 120.500 -0.004 0.000 2.569 7 R HA 0.597 4.937 4.340 0.000 0.000 0.293 7 R C -1.059 175.241 176.300 -0.001 0.000 1.186 7 R CA -0.598 55.502 56.100 -0.000 0.000 0.956 7 R CB 1.032 31.332 30.300 0.000 0.000 1.196 7 R HN 0.815 nan 8.270 nan 0.000 0.444 8 R N 3.961 124.462 120.500 0.002 0.000 2.508 8 R HA 0.203 4.543 4.340 0.000 0.000 0.283 8 R C -1.050 175.252 176.300 0.003 0.000 1.120 8 R CA -0.495 55.606 56.100 0.002 0.000 0.958 8 R CB 1.004 31.304 30.300 0.001 0.000 1.215 8 R HN 0.834 nan 8.270 nan 0.000 0.427 9 N N 2.719 121.420 118.700 0.002 0.000 2.696 9 N HA -0.196 4.544 4.740 0.000 0.000 0.256 9 N C 0.475 175.986 175.510 0.002 0.000 1.031 9 N CA 1.735 54.786 53.050 0.002 0.000 0.730 9 N CB -0.793 37.696 38.487 0.002 0.000 0.894 9 N HN 1.123 nan 8.380 nan 0.000 0.544 10 G N -1.071 107.729 108.800 0.001 0.000 2.179 10 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 10 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 10 G C -0.212 174.690 174.900 0.002 0.000 0.977 10 G CA 0.517 45.617 45.100 0.000 0.000 0.641 10 G HN 0.473 nan 8.290 nan 0.000 0.533 11 Q N -0.331 119.473 119.800 0.006 0.000 2.333 11 Q HA 0.634 4.974 4.340 0.000 0.000 0.267 11 Q C -0.469 175.538 176.000 0.012 0.000 1.012 11 Q CA -0.728 55.082 55.803 0.011 0.000 0.824 11 Q CB 2.395 31.144 28.738 0.019 0.000 1.290 11 Q HN 0.630 nan 8.270 nan 0.000 0.449 12 V N 3.642 123.564 119.914 0.013 0.000 2.304 12 V HA 0.453 4.573 4.120 0.000 0.000 0.278 12 V C -1.003 175.102 176.094 0.018 0.000 1.018 12 V CA -0.446 61.861 62.300 0.012 0.000 0.814 12 V CB 1.061 32.889 31.823 0.008 0.000 1.021 12 V HN 0.519 nan 8.190 nan 0.000 0.440 13 V N 6.547 126.471 119.914 0.016 0.000 2.581 13 V HA 0.674 4.794 4.120 0.000 0.000 0.303 13 V C -0.310 175.782 176.094 -0.004 0.000 1.041 13 V CA -0.569 61.741 62.300 0.017 0.000 0.907 13 V CB 1.945 33.781 31.823 0.021 0.000 0.994 13 V HN 0.594 nan 8.190 nan 0.000 0.442 14 V N 2.651 122.563 119.914 -0.002 0.000 2.668 14 V HA 0.942 5.062 4.120 0.000 0.000 0.304 14 V C 0.185 176.271 176.094 -0.014 0.000 1.071 14 V CA 0.034 62.330 62.300 -0.007 0.000 0.894 14 V CB 1.846 33.676 31.823 0.011 0.000 1.008 14 V HN 1.137 nan 8.190 nan 0.000 0.425 15 G N 2.186 110.966 108.800 -0.034 0.000 2.673 15 G HA2 0.815 4.775 3.960 0.000 0.000 0.292 15 G HA3 0.815 4.775 3.960 0.000 0.000 0.292 15 G C -0.729 174.158 174.900 -0.022 0.000 1.450 15 G CA 0.061 45.143 45.100 -0.030 0.000 0.837 15 G HN 1.154 nan 8.290 nan 0.000 0.505 16 G N -0.241 108.578 108.800 0.031 0.000 2.608 16 G HA2 0.634 4.594 3.960 0.000 0.000 0.291 16 G HA3 0.634 4.594 3.960 0.000 0.000 0.291 16 G C -0.503 174.493 174.900 0.160 0.000 1.425 16 G CA 0.040 45.180 45.100 0.068 0.000 0.787 16 G HN 0.879 nan 8.290 nan 0.000 0.484 17 D N -1.054 119.446 120.400 0.166 0.000 2.126 17 D HA 0.368 5.008 4.640 0.000 0.000 0.240 17 D C 0.721 177.031 176.300 0.018 0.000 1.316 17 D CA 0.680 54.748 54.000 0.113 0.000 0.945 17 D CB 0.494 41.338 40.800 0.074 0.000 1.301 17 D HN 1.221 nan 8.370 nan 0.000 0.537 18 G N -0.871 107.913 108.800 -0.027 0.000 5.233 18 G HA2 0.092 4.052 3.960 0.000 0.000 0.203 18 G HA3 0.092 4.052 3.960 0.000 0.000 0.203 18 G C -0.595 174.290 174.900 -0.024 0.000 0.734 18 G CA -0.445 44.637 45.100 -0.030 0.000 0.662 18 G HN 0.477 nan 8.290 nan 0.000 0.468 19 Q N 1.584 121.378 119.800 -0.010 0.000 2.462 19 Q HA 0.472 4.812 4.340 0.000 0.000 0.247 19 Q C -0.560 175.461 176.000 0.034 0.000 1.044 19 Q CA -0.323 55.480 55.803 -0.000 0.000 0.803 19 Q CB 1.524 30.257 28.738 -0.007 0.000 1.190 19 Q HN 0.101 nan 8.270 nan 0.000 0.507 20 V N 2.549 122.485 119.914 0.037 0.000 2.614 20 V HA 0.298 4.418 4.120 0.000 0.000 0.291 20 V C -0.060 176.065 176.094 0.053 0.000 1.049 20 V CA 0.161 62.500 62.300 0.065 0.000 1.038 20 V CB 1.432 33.296 31.823 0.069 0.000 0.980 20 V HN 0.729 nan 8.190 nan 0.000 0.481 21 S N 4.284 120.036 115.700 0.087 0.000 2.540 21 S HA 0.574 5.044 4.470 0.000 0.000 0.275 21 S C -1.022 173.637 174.600 0.099 0.000 1.123 21 S CA -0.541 57.696 58.200 0.063 0.000 0.907 21 S CB 1.812 65.032 63.200 0.033 0.000 1.081 21 S HN 0.622 nan 8.310 nan 0.000 0.476 22 L N 3.306 124.564 121.223 0.058 0.000 2.297 22 L HA 0.719 5.059 4.340 0.000 0.000 0.277 22 L C 0.779 177.692 176.870 0.072 0.000 1.040 22 L CA 1.164 56.045 54.840 0.068 0.000 0.867 22 L CB -0.558 41.526 42.059 0.042 0.000 1.244 22 L HN 1.029 nan 8.230 nan 0.000 0.433 23 G N 4.641 113.518 108.800 0.128 0.000 2.595 23 G HA2 -0.364 3.596 3.960 0.000 0.000 0.297 23 G HA3 -0.364 3.596 3.960 0.000 0.000 0.297 23 G C 0.592 175.575 174.900 0.137 0.000 1.181 23 G CA 0.452 45.633 45.100 0.135 0.000 0.963 23 G HN 0.626 nan 8.290 nan 0.000 0.541 24 N N 2.160 120.883 118.700 0.037 0.000 2.338 24 N HA 0.320 5.060 4.740 0.000 0.000 0.251 24 N C 0.341 175.781 175.510 -0.117 0.000 1.199 24 N CA 1.051 54.066 53.050 -0.059 0.000 0.879 24 N CB 0.897 39.379 38.487 -0.009 0.000 1.159 24 N HN 1.048 nan 8.380 nan 0.000 0.514 25 T N -3.021 111.477 114.554 -0.092 0.000 2.907 25 T HA 0.541 4.891 4.350 0.000 0.000 0.292 25 T C -0.147 174.497 174.700 -0.093 0.000 1.043 25 T CA -0.620 61.429 62.100 -0.086 0.000 1.003 25 T CB 2.050 70.894 68.868 -0.041 0.000 1.084 25 T HN -0.260 nan 8.240 nan 0.000 0.483 26 V N 3.736 123.598 119.914 -0.087 0.000 2.498 26 V HA 0.361 4.481 4.120 0.000 0.000 0.279 26 V C 0.954 177.027 176.094 -0.035 0.000 1.048 26 V CA -0.482 61.775 62.300 -0.071 0.000 0.967 26 V CB 1.264 33.041 31.823 -0.076 0.000 0.988 26 V HN 1.079 nan 8.190 nan 0.000 0.473 27 M N 3.659 123.249 119.600 -0.016 0.000 2.338 27 M HA 0.393 4.873 4.480 0.000 0.000 0.276 27 M C 0.192 176.495 176.300 0.006 0.000 1.057 27 M CA 0.536 55.836 55.300 0.001 0.000 1.079 27 M CB 0.440 33.051 32.600 0.018 0.000 1.547 27 M HN 0.603 nan 8.290 nan 0.000 0.549 28 K N -1.278 119.123 120.400 0.002 0.000 2.636 28 K HA 0.329 4.649 4.320 0.000 0.000 0.268 28 K C -0.591 176.005 176.600 -0.005 0.000 0.958 28 K CA 0.071 56.361 56.287 0.005 0.000 0.875 28 K CB 1.006 33.521 32.500 0.024 0.000 1.382 28 K HN 0.015 nan 8.250 nan 0.000 0.405 29 G N 1.689 110.480 108.800 -0.015 0.000 3.146 29 G HA2 -0.001 3.959 3.960 0.000 0.000 0.238 29 G HA3 -0.001 3.959 3.960 0.000 0.000 0.238 29 G C 0.429 175.308 174.900 -0.035 0.000 1.022 29 G CA 0.046 45.126 45.100 -0.033 0.000 0.880 29 G HN 0.674 nan 8.290 nan 0.000 0.533 30 N N 1.337 120.027 118.700 -0.016 0.000 2.336 30 N HA 0.262 5.002 4.740 0.000 0.000 0.189 30 N C 0.965 176.481 175.510 0.011 0.000 1.113 30 N CA 0.365 53.409 53.050 -0.009 0.000 0.858 30 N CB 0.064 38.550 38.487 -0.002 0.000 0.970 30 N HN 0.192 nan 8.380 nan 0.000 0.471 31 A N 1.204 124.037 122.820 0.022 0.000 2.536 31 A HA 0.185 4.505 4.320 0.000 0.000 0.234 31 A C 0.145 177.759 177.584 0.049 0.000 1.076 31 A CA -0.004 52.063 52.037 0.051 0.000 0.769 31 A CB 0.080 19.120 19.000 0.067 0.000 1.020 31 A HN 0.404 nan 8.150 nan 0.000 0.508 32 R N 0.709 121.264 120.500 0.093 0.000 2.288 32 R HA 0.278 4.618 4.340 0.000 0.000 0.326 32 R C -0.028 176.353 176.300 0.135 0.000 0.959 32 R CA -0.260 55.899 56.100 0.098 0.000 0.834 32 R CB 1.279 31.647 30.300 0.113 0.000 1.157 32 R HN 0.737 nan 8.270 nan 0.000 0.470 33 K N 1.410 121.763 120.400 -0.079 0.000 2.372 33 K HA 0.170 4.490 4.320 0.000 0.000 0.200 33 K C -0.348 176.149 176.600 -0.171 0.000 1.022 33 K CA 0.194 56.145 56.287 -0.560 0.000 1.125 33 K CB 0.992 33.041 32.500 -0.751 0.000 0.855 33 K HN 0.199 nan 8.250 nan 0.000 0.524 34 V N 1.694 121.657 119.914 0.081 0.000 2.483 34 V HA 0.390 4.510 4.120 0.000 0.000 0.297 34 V C -0.429 175.739 176.094 0.124 0.000 1.027 34 V CA -0.923 61.447 62.300 0.117 0.000 0.855 34 V CB 1.686 33.541 31.823 0.052 0.000 0.995 34 V HN 0.142 nan 8.190 nan 0.000 0.424 35 R N 3.065 123.620 120.500 0.093 0.000 2.795 35 R HA 0.667 5.007 4.340 0.000 0.000 0.275 35 R C -0.744 175.497 176.300 -0.098 0.000 0.981 35 R CA -1.008 55.093 56.100 0.001 0.000 0.917 35 R CB 2.974 33.274 30.300 0.001 0.000 1.202 35 R HN 0.582 nan 8.270 nan 0.000 0.469 36 R N 1.520 121.975 120.500 -0.076 0.000 2.500 36 R HA 0.585 4.925 4.340 0.000 0.000 0.277 36 R C -0.346 175.904 176.300 -0.084 0.000 1.026 36 R CA -0.376 55.682 56.100 -0.070 0.000 1.058 36 R CB 0.895 31.179 30.300 -0.027 0.000 1.078 36 R HN 0.377 nan 8.270 nan 0.000 0.509 37 L N 0.454 121.651 121.223 -0.043 0.000 2.503 37 L HA 0.311 4.651 4.340 0.000 0.000 0.248 37 L C -0.648 176.300 176.870 0.129 0.000 1.126 37 L CA -1.112 53.736 54.840 0.013 0.000 0.929 37 L CB 0.504 42.565 42.059 0.003 0.000 1.544 37 L HN 0.600 nan 8.230 nan 0.000 0.404 38 Y N 3.494 123.792 120.300 -0.004 0.000 2.980 38 Y HA -0.317 4.233 4.550 0.000 0.000 0.199 38 Y C 0.851 176.746 175.900 -0.008 0.000 1.319 38 Y CA 1.135 59.232 58.100 -0.005 0.000 0.877 38 Y CB -1.105 37.348 38.460 -0.010 0.000 1.259 38 Y HN 0.724 nan 8.280 nan 0.000 0.437 39 N N 0.961 119.653 118.700 -0.013 0.000 2.738 39 N HA -0.183 4.557 4.740 0.000 0.000 0.249 39 N C 0.817 176.361 175.510 0.055 0.000 1.047 39 N CA 1.914 54.963 53.050 -0.002 0.000 0.707 39 N CB -1.247 37.220 38.487 -0.033 0.000 0.937 39 N HN 1.755 nan 8.380 nan 0.000 0.545 40 G N 0.034 108.863 108.800 0.049 0.000 2.269 40 G HA2 -0.346 3.614 3.960 0.000 0.000 0.277 40 G HA3 -0.346 3.614 3.960 0.000 0.000 0.277 40 G C 1.075 176.010 174.900 0.059 0.000 1.008 40 G CA 1.070 46.194 45.100 0.040 0.000 0.774 40 G HN 0.562 nan 8.290 nan 0.000 0.511 41 K N -1.133 119.332 120.400 0.108 0.000 2.276 41 K HA 0.277 4.597 4.320 0.000 0.000 0.198 41 K C 0.907 177.534 176.600 0.045 0.000 1.052 41 K CA 0.633 56.975 56.287 0.091 0.000 0.984 41 K CB 0.689 33.284 32.500 0.158 0.000 0.836 41 K HN 0.371 nan 8.250 nan 0.000 0.490 42 V N 4.106 124.057 119.914 0.062 0.000 2.407 42 V HA 0.334 4.454 4.120 0.000 0.000 0.291 42 V C -0.170 175.927 176.094 0.005 0.000 1.018 42 V CA -1.049 61.271 62.300 0.034 0.000 0.842 42 V CB 1.642 33.499 31.823 0.056 0.000 0.996 42 V HN 0.100 nan 8.190 nan 0.000 0.426 43 L N 2.738 123.952 121.223 -0.015 0.000 2.334 43 L HA 1.085 5.425 4.340 0.000 0.000 0.275 43 L C -0.245 176.573 176.870 -0.085 0.000 1.036 43 L CA -0.441 54.368 54.840 -0.053 0.000 0.807 43 L CB 1.804 43.853 42.059 -0.018 0.000 1.231 43 L HN 0.683 nan 8.230 nan 0.000 0.438 44 A N 1.778 124.498 122.820 -0.168 0.000 2.532 44 A HA 0.723 5.043 4.320 0.000 0.000 0.296 44 A C -0.339 177.258 177.584 0.022 0.000 1.058 44 A CA -0.020 51.930 52.037 -0.144 0.000 0.729 44 A CB 1.270 20.047 19.000 -0.372 0.000 1.285 44 A HN 1.078 nan 8.150 nan 0.000 0.396 45 G N 0.223 109.150 108.800 0.210 0.000 2.488 45 G HA2 0.812 4.772 3.960 0.000 0.000 0.318 45 G HA3 0.812 4.772 3.960 0.000 0.000 0.318 45 G C -0.426 174.777 174.900 0.505 0.000 1.188 45 G CA -0.336 44.945 45.100 0.301 0.000 0.944 45 G HN 1.514 nan 8.290 nan 0.000 0.495 46 F N -2.125 117.963 119.950 0.231 0.000 2.764 46 F HA 0.872 5.399 4.527 -0.000 0.000 0.347 46 F C -0.154 175.698 175.800 0.088 0.000 1.151 46 F CA -1.792 56.291 58.000 0.139 0.000 1.021 46 F CB 1.885 40.937 39.000 0.088 0.000 1.438 46 F HN 0.791 nan 8.300 nan 0.000 0.516 47 A N 0.923 123.886 122.820 0.239 0.000 2.893 47 A HA 0.723 5.043 4.320 0.000 0.000 0.298 47 A C -0.445 177.261 177.584 0.204 0.000 1.227 47 A CA 0.184 52.281 52.037 0.101 0.000 0.845 47 A CB 0.015 19.038 19.000 0.039 0.000 1.430 47 A HN 2.177 nan 8.150 nan 0.000 0.493 48 G N -0.337 108.651 108.800 0.313 0.000 2.317 48 G HA2 0.567 4.527 3.960 0.000 0.000 0.293 48 G HA3 0.567 4.527 3.960 0.000 0.000 0.293 48 G C 0.140 175.204 174.900 0.273 0.000 1.287 48 G CA 0.216 45.457 45.100 0.234 0.000 0.850 48 G HN 1.537 nan 8.290 nan 0.000 0.515 49 G N -0.030 108.863 108.800 0.156 0.000 2.192 49 G HA2 0.446 4.406 3.960 0.000 0.000 0.258 49 G HA3 0.446 4.406 3.960 0.000 0.000 0.258 49 G C 1.519 176.458 174.900 0.067 0.000 1.185 49 G CA 1.488 46.659 45.100 0.118 0.000 0.976 49 G HN 1.837 nan 8.290 nan 0.000 0.446 50 T N 0.855 115.479 114.554 0.117 0.000 2.760 50 T HA -0.255 4.095 4.350 0.000 0.000 0.269 50 T C 2.486 177.027 174.700 -0.265 0.000 1.047 50 T CA 2.075 64.043 62.100 -0.220 0.000 1.139 50 T CB -0.212 68.683 68.868 0.045 0.000 0.855 50 T HN 0.763 nan 8.240 nan 0.000 0.471 51 A N 2.289 125.065 122.820 -0.072 0.000 1.845 51 A HA -0.131 4.189 4.320 0.000 0.000 0.215 51 A C 2.262 179.797 177.584 -0.082 0.000 1.195 51 A CA 1.809 53.828 52.037 -0.030 0.000 0.616 51 A CB -1.101 17.897 19.000 -0.004 0.000 0.832 51 A HN 0.560 nan 8.150 nan 0.000 0.443 52 D N 0.039 120.386 120.400 -0.089 0.000 2.191 52 D HA -0.224 4.416 4.640 0.000 0.000 0.195 52 D C 2.145 178.311 176.300 -0.223 0.000 1.003 52 D CA 1.621 55.548 54.000 -0.123 0.000 0.867 52 D CB -0.297 40.469 40.800 -0.056 0.000 0.926 52 D HN 0.463 nan 8.370 nan 0.000 0.450 53 A N 0.924 123.564 122.820 -0.300 0.000 1.835 53 A HA -0.182 4.138 4.320 0.000 0.000 0.215 53 A C 2.221 179.649 177.584 -0.260 0.000 1.199 53 A CA 1.158 52.900 52.037 -0.491 0.000 0.615 53 A CB -1.328 17.107 19.000 -0.942 0.000 0.838 53 A HN 0.321 nan 8.150 nan 0.000 0.444 54 F N 1.079 120.871 119.950 -0.263 0.000 2.063 54 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 54 F C 2.345 178.094 175.800 -0.086 0.000 1.109 54 F CA 1.706 59.657 58.000 -0.082 0.000 1.212 54 F CB -0.220 38.738 39.000 -0.070 0.000 0.973 54 F HN 0.252 nan 8.300 nan 0.000 0.480 55 T N 1.176 115.694 114.554 -0.061 0.000 3.052 55 T HA -0.147 4.203 4.350 0.000 0.000 0.270 55 T C 1.643 176.233 174.700 -0.184 0.000 1.147 55 T CA 0.924 62.906 62.100 -0.196 0.000 1.089 55 T CB -0.126 68.625 68.868 -0.194 0.000 0.875 55 T HN 0.305 nan 8.240 nan 0.000 0.541 56 L N -1.349 119.757 121.223 -0.195 0.000 2.433 56 L HA 0.275 4.615 4.340 0.000 0.000 0.200 56 L C 1.514 178.360 176.870 -0.042 0.000 1.059 56 L CA 0.338 54.995 54.840 -0.304 0.000 0.835 56 L CB 0.015 41.704 42.059 -0.616 0.000 1.076 56 L HN 0.130 nan 8.230 nan 0.000 0.481 57 F N 0.621 120.617 119.950 0.076 0.000 2.771 57 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 57 F C 2.282 178.253 175.800 0.285 0.000 1.177 57 F CA 0.730 58.848 58.000 0.197 0.000 1.450 57 F CB -0.383 38.705 39.000 0.146 0.000 1.114 57 F HN 0.195 nan 8.300 nan 0.000 0.587 58 E N -0.510 119.919 120.200 0.380 0.000 2.162 58 E HA -0.043 4.307 4.350 0.000 0.000 0.193 58 E C 1.931 178.624 176.600 0.155 0.000 0.953 58 E CA 0.186 56.736 56.400 0.249 0.000 0.849 58 E CB -0.035 29.666 29.700 0.002 0.000 0.810 58 E HN 0.200 nan 8.360 nan 0.000 0.470 59 L N 0.613 121.899 121.223 0.106 0.000 2.551 59 L HA 0.010 4.350 4.340 0.000 0.000 0.228 59 L C 1.525 178.513 176.870 0.198 0.000 1.153 59 L CA 0.849 55.737 54.840 0.081 0.000 0.851 59 L CB -0.201 41.853 42.059 -0.008 0.000 0.959 59 L HN 0.233 nan 8.230 nan 0.000 0.451 60 F N -0.672 119.347 119.950 0.116 0.000 2.374 60 F HA 0.018 4.545 4.527 -0.000 0.000 0.291 60 F C 2.280 178.190 175.800 0.184 0.000 1.084 60 F CA 0.727 58.827 58.000 0.167 0.000 1.413 60 F CB 0.064 39.221 39.000 0.262 0.000 1.099 60 F HN 0.014 nan 8.300 nan 0.000 0.534 61 E N 0.834 121.145 120.200 0.185 0.000 2.035 61 E HA -0.271 4.079 4.350 0.000 0.000 0.204 61 E C 2.244 178.870 176.600 0.044 0.000 1.025 61 E CA 1.853 58.324 56.400 0.118 0.000 0.835 61 E CB -0.520 29.269 29.700 0.148 0.000 0.764 61 E HN 0.343 nan 8.360 nan 0.000 0.457 62 R N 0.945 121.472 120.500 0.044 0.000 2.080 62 R HA -0.083 4.257 4.340 0.000 0.000 0.236 62 R C 2.292 178.594 176.300 0.002 0.000 1.137 62 R CA 1.319 57.431 56.100 0.020 0.000 0.943 62 R CB -0.300 30.010 30.300 0.016 0.000 0.846 62 R HN 0.065 nan 8.270 nan 0.000 0.431 63 K N 0.560 120.964 120.400 0.007 0.000 2.616 63 K HA -0.068 4.252 4.320 0.000 0.000 0.192 63 K C 1.471 178.044 176.600 -0.045 0.000 1.031 63 K CA 0.450 56.750 56.287 0.022 0.000 1.004 63 K CB -0.024 32.539 32.500 0.105 0.000 0.810 63 K HN 0.219 nan 8.250 nan 0.000 0.497 64 L N -0.362 120.771 121.223 -0.150 0.000 2.445 64 L HA 0.015 4.355 4.340 0.000 0.000 0.207 64 L C 2.107 178.960 176.870 -0.028 0.000 1.053 64 L CA 0.445 55.153 54.840 -0.220 0.000 0.841 64 L CB 0.166 41.937 42.059 -0.481 0.000 1.074 64 L HN 0.007 nan 8.230 nan 0.000 0.479 65 E N 0.368 120.606 120.200 0.063 0.000 2.012 65 E HA -0.267 4.083 4.350 0.000 0.000 0.197 65 E C 2.141 178.757 176.600 0.028 0.000 1.007 65 E CA 2.081 58.543 56.400 0.103 0.000 0.816 65 E CB -0.358 29.398 29.700 0.095 0.000 0.762 65 E HN 0.482 nan 8.360 nan 0.000 0.451 66 M N 0.124 119.706 119.600 -0.029 0.000 2.146 66 M HA -0.248 4.232 4.480 0.000 0.000 0.251 66 M C 1.700 177.886 176.300 -0.189 0.000 1.083 66 M CA 1.583 56.805 55.300 -0.130 0.000 1.076 66 M CB -0.625 31.853 32.600 -0.203 0.000 1.332 66 M HN 0.138 nan 8.290 nan 0.000 0.400 67 H N -0.319 118.753 119.070 0.003 0.000 2.538 67 H HA 0.137 4.693 4.556 -0.000 0.000 0.286 67 H C 0.214 175.557 175.328 0.025 0.000 1.035 67 H CA 0.262 56.314 56.048 0.007 0.000 1.169 67 H CB 0.150 29.913 29.762 0.002 0.000 1.417 67 H HN 0.347 nan 8.280 nan 0.000 0.567 68 Q N 0.347 120.207 119.800 0.100 0.000 2.451 68 Q HA -0.171 4.169 4.340 0.000 0.000 0.334 68 Q C 1.204 177.242 176.000 0.062 0.000 1.462 68 Q CA 0.796 56.647 55.803 0.081 0.000 0.876 68 Q CB -1.801 26.988 28.738 0.084 0.000 1.125 68 Q HN 0.856 nan 8.270 nan 0.000 0.358 69 G N 0.999 109.793 108.800 -0.010 0.000 2.587 69 G HA2 -0.424 3.536 3.960 0.000 0.000 0.246 69 G HA3 -0.424 3.536 3.960 0.000 0.000 0.246 69 G C 0.134 174.984 174.900 -0.083 0.000 1.058 69 G CA 0.708 45.722 45.100 -0.144 0.000 0.658 69 G HN 0.785 nan 8.290 nan 0.000 0.538 70 H N 1.909 120.947 119.070 -0.053 0.000 3.392 70 H HA 0.081 4.637 4.556 0.000 0.000 0.212 70 H C 1.902 177.215 175.328 -0.026 0.000 0.853 70 H CA 0.974 57.004 56.048 -0.030 0.000 1.357 70 H CB -0.161 29.596 29.762 -0.007 0.000 1.549 70 H HN 0.383 nan 8.280 nan 0.000 0.521 71 L N 5.342 126.588 121.223 0.040 0.000 1.980 71 L HA -0.313 4.027 4.340 0.000 0.000 0.232 71 L C 2.629 179.632 176.870 0.222 0.000 1.092 71 L CA 2.247 57.157 54.840 0.117 0.000 0.808 71 L CB -1.126 40.984 42.059 0.086 0.000 0.908 71 L HN 0.702 nan 8.230 nan 0.000 0.442 72 L N -0.872 120.480 121.223 0.215 0.000 2.054 72 L HA -0.400 3.940 4.340 0.000 0.000 0.220 72 L C 2.631 179.584 176.870 0.139 0.000 1.081 72 L CA 2.313 57.261 54.840 0.181 0.000 0.780 72 L CB -0.378 41.779 42.059 0.165 0.000 0.893 72 L HN 0.423 nan 8.230 nan 0.000 0.438 73 K N -0.629 119.827 120.400 0.093 0.000 1.978 73 K HA -0.183 4.137 4.320 0.000 0.000 0.214 73 K C 1.993 178.598 176.600 0.009 0.000 1.049 73 K CA 1.955 58.188 56.287 -0.089 0.000 0.939 73 K CB -0.459 31.887 32.500 -0.256 0.000 0.721 73 K HN 0.323 nan 8.250 nan 0.000 0.441 74 S N 0.999 116.756 115.700 0.096 0.000 2.413 74 S HA -0.261 4.209 4.470 0.000 0.000 0.237 74 S C 2.023 176.897 174.600 0.456 0.000 1.044 74 S CA 1.486 59.769 58.200 0.137 0.000 1.024 74 S CB -0.397 62.666 63.200 -0.227 0.000 0.829 74 S HN 0.479 nan 8.310 nan 0.000 0.475 75 A N 1.567 124.691 122.820 0.506 0.000 1.835 75 A HA 0.027 4.347 4.320 0.000 0.000 0.213 75 A C 2.476 180.202 177.584 0.237 0.000 1.210 75 A CA 1.386 53.677 52.037 0.423 0.000 0.605 75 A CB -1.233 17.923 19.000 0.261 0.000 0.860 75 A HN 0.582 nan 8.150 nan 0.000 0.447 76 V N -1.772 118.228 119.914 0.143 0.000 2.370 76 V HA -0.280 3.840 4.120 0.000 0.000 0.252 76 V C 1.958 178.109 176.094 0.095 0.000 1.068 76 V CA 2.564 64.913 62.300 0.081 0.000 1.061 76 V CB -1.003 30.831 31.823 0.019 0.000 0.656 76 V HN 0.482 nan 8.190 nan 0.000 0.455 77 E N 0.165 120.431 120.200 0.110 0.000 2.152 77 E HA -0.091 4.259 4.350 0.000 0.000 0.192 77 E C 2.060 178.772 176.600 0.185 0.000 0.983 77 E CA 1.411 57.894 56.400 0.138 0.000 0.818 77 E CB -0.288 29.521 29.700 0.181 0.000 0.758 77 E HN 0.625 nan 8.360 nan 0.000 0.467 78 L N 1.031 122.403 121.223 0.249 0.000 2.017 78 L HA -0.036 4.304 4.340 0.000 0.000 0.208 78 L C 2.080 179.126 176.870 0.293 0.000 1.073 78 L CA 2.120 57.128 54.840 0.281 0.000 0.745 78 L CB -0.830 41.451 42.059 0.370 0.000 0.894 78 L HN 0.001 nan 8.230 nan 0.000 0.432 79 A N -1.260 121.721 122.820 0.268 0.000 2.209 79 A HA -0.081 4.239 4.320 0.000 0.000 0.212 79 A C 2.062 179.747 177.584 0.169 0.000 1.158 79 A CA 0.822 53.002 52.037 0.239 0.000 0.742 79 A CB -0.513 18.549 19.000 0.105 0.000 0.790 79 A HN 0.375 nan 8.150 nan 0.000 0.472 80 K N -0.301 120.191 120.400 0.154 0.000 2.228 80 K HA -0.034 4.286 4.320 0.000 0.000 0.202 80 K C 0.491 177.164 176.600 0.122 0.000 1.051 80 K CA 1.042 57.396 56.287 0.112 0.000 0.960 80 K CB 0.009 32.567 32.500 0.096 0.000 0.743 80 K HN 0.368 nan 8.250 nan 0.000 0.458 81 D N -1.083 119.411 120.400 0.158 0.000 2.422 81 D HA -0.057 4.583 4.640 0.000 0.000 0.218 81 D C 1.332 177.750 176.300 0.197 0.000 1.047 81 D CA 0.012 54.095 54.000 0.138 0.000 0.885 81 D CB 0.039 40.901 40.800 0.102 0.000 1.035 81 D HN 0.111 nan 8.370 nan 0.000 0.502 82 W N 1.945 123.257 121.300 0.021 0.000 2.387 82 W HA -0.050 4.610 4.660 0.000 0.000 0.272 82 W C 1.807 178.327 176.519 0.002 0.000 1.224 82 W CA 1.039 58.388 57.345 0.007 0.000 1.210 82 W CB -0.090 29.370 29.460 0.001 0.000 1.125 82 W HN -0.016 nan 8.180 nan 0.000 0.572 83 R N -0.897 119.747 120.500 0.239 0.000 2.250 83 R HA -0.022 4.318 4.340 0.000 0.000 0.194 83 R C 2.392 178.744 176.300 0.088 0.000 0.927 83 R CA 1.511 57.677 56.100 0.111 0.000 1.052 83 R CB -0.159 30.159 30.300 0.029 0.000 1.055 83 R HN 0.082 nan 8.270 nan 0.000 0.537 84 T N -1.924 112.685 114.554 0.091 0.000 3.035 84 T HA 0.072 4.422 4.350 0.000 0.000 0.259 84 T C 0.345 175.081 174.700 0.060 0.000 1.078 84 T CA 0.158 62.296 62.100 0.063 0.000 1.132 84 T CB 0.061 68.962 68.868 0.056 0.000 0.900 84 T HN -0.077 nan 8.240 nan 0.000 0.480 85 D N 2.548 122.994 120.400 0.076 0.000 2.277 85 D HA 0.180 4.820 4.640 0.000 0.000 0.249 85 D C 1.099 177.434 176.300 0.059 0.000 1.134 85 D CA -0.322 53.712 54.000 0.056 0.000 0.863 85 D CB 1.270 42.097 40.800 0.046 0.000 1.143 85 D HN 0.520 nan 8.370 nan 0.000 0.458 86 R N 1.322 121.845 120.500 0.039 0.000 2.328 86 R HA 0.208 4.548 4.340 0.000 0.000 0.200 86 R C 0.711 177.029 176.300 0.029 0.000 0.983 86 R CA 0.029 56.150 56.100 0.036 0.000 1.062 86 R CB 0.111 30.425 30.300 0.024 0.000 0.956 86 R HN 0.223 nan 8.270 nan 0.000 0.479 87 A N 0.542 123.375 122.820 0.023 0.000 2.571 87 A HA 0.350 4.670 4.320 0.000 0.000 0.274 87 A C 1.264 178.844 177.584 -0.007 0.000 1.196 87 A CA -0.396 51.643 52.037 0.003 0.000 0.957 87 A CB 0.368 19.360 19.000 -0.013 0.000 1.150 87 A HN 0.279 nan 8.150 nan 0.000 0.539 88 L N -1.918 119.323 121.223 0.030 0.000 2.730 88 L HA 0.172 4.512 4.340 0.000 0.000 0.236 88 L C 2.088 179.084 176.870 0.210 0.000 1.061 88 L CA -0.167 54.685 54.840 0.020 0.000 0.898 88 L CB -0.234 41.819 42.059 -0.009 0.000 1.270 88 L HN 0.129 nan 8.230 nan 0.000 0.500 89 R N 1.179 121.809 120.500 0.217 0.000 2.200 89 R HA -0.092 4.248 4.340 0.000 0.000 0.234 89 R C 1.141 177.538 176.300 0.163 0.000 1.127 89 R CA 0.806 57.031 56.100 0.208 0.000 0.989 89 R CB -0.284 30.082 30.300 0.110 0.000 0.869 89 R HN 0.235 nan 8.270 nan 0.000 0.459 90 K N 0.521 120.992 120.400 0.118 0.000 2.458 90 K HA 0.100 4.420 4.320 0.000 0.000 0.194 90 K C 0.112 176.766 176.600 0.089 0.000 1.024 90 K CA 0.136 56.471 56.287 0.080 0.000 1.108 90 K CB 0.289 32.815 32.500 0.043 0.000 0.846 90 K HN 0.018 nan 8.250 nan 0.000 0.518 91 L N 1.613 122.928 121.223 0.152 0.000 2.719 91 L HA 0.229 4.569 4.340 0.000 0.000 0.236 91 L C -0.019 177.039 176.870 0.314 0.000 1.221 91 L CA -0.224 54.697 54.840 0.133 0.000 1.048 91 L CB 0.321 42.352 42.059 -0.047 0.000 1.364 91 L HN -0.059 nan 8.230 nan 0.000 0.447 92 E N 1.538 121.869 120.200 0.220 0.000 2.299 92 E HA 0.553 4.903 4.350 0.000 0.000 0.272 92 E C 0.030 176.747 176.600 0.195 0.000 1.043 92 E CA 0.083 56.601 56.400 0.197 0.000 0.895 92 E CB 0.964 30.717 29.700 0.089 0.000 1.011 92 E HN 0.569 nan 8.360 nan 0.000 0.432 93 A N 3.730 126.693 122.820 0.238 0.000 2.483 93 A HA 0.630 4.950 4.320 0.000 0.000 0.306 93 A C -1.575 176.103 177.584 0.157 0.000 1.137 93 A CA -0.793 51.368 52.037 0.206 0.000 0.626 93 A CB 1.353 20.493 19.000 0.235 0.000 1.352 93 A HN 0.434 nan 8.150 nan 0.000 0.508 94 M N 0.181 119.868 119.600 0.145 0.000 2.572 94 M HA 0.698 5.178 4.480 0.000 0.000 0.299 94 M C -1.509 174.871 176.300 0.134 0.000 1.205 94 M CA -0.236 55.115 55.300 0.086 0.000 0.876 94 M CB 1.429 34.049 32.600 0.033 0.000 1.728 94 M HN 0.638 nan 8.290 nan 0.000 0.458 95 L N 2.618 123.909 121.223 0.113 0.000 2.466 95 L HA 0.673 5.013 4.340 0.000 0.000 0.258 95 L C -1.225 175.718 176.870 0.122 0.000 0.973 95 L CA -0.628 54.292 54.840 0.134 0.000 0.826 95 L CB 3.006 45.108 42.059 0.071 0.000 1.372 95 L HN 0.607 nan 8.230 nan 0.000 0.409 96 I N 2.948 123.627 120.570 0.181 0.000 2.466 96 I HA 0.522 4.692 4.170 0.000 0.000 0.289 96 I C -0.801 175.394 176.117 0.129 0.000 1.026 96 I CA -0.945 60.425 61.300 0.118 0.000 1.078 96 I CB 2.239 40.291 38.000 0.087 0.000 1.249 96 I HN 0.253 nan 8.210 nan 0.000 0.429 97 V N 2.824 122.778 119.914 0.067 0.000 2.588 97 V HA 1.017 5.137 4.120 0.000 0.000 0.304 97 V C -0.373 175.755 176.094 0.056 0.000 1.042 97 V CA -0.483 61.846 62.300 0.050 0.000 0.877 97 V CB 1.449 33.268 31.823 -0.006 0.000 0.996 97 V HN 0.837 nan 8.190 nan 0.000 0.425 98 A N 3.446 126.295 122.820 0.048 0.000 2.572 98 A HA 0.996 5.316 4.320 0.000 0.000 0.295 98 A C -1.078 176.521 177.584 0.026 0.000 1.072 98 A CA -0.028 52.031 52.037 0.037 0.000 0.691 98 A CB 2.185 21.200 19.000 0.024 0.000 1.291 98 A HN 1.289 nan 8.150 nan 0.000 0.404 99 D N -0.504 119.904 120.400 0.013 0.000 3.158 99 D HA 0.448 5.088 4.640 0.000 0.000 0.314 99 D C 0.647 176.940 176.300 -0.013 0.000 1.308 99 D CA -0.226 53.771 54.000 -0.005 0.000 1.001 99 D CB 0.021 40.806 40.800 -0.025 0.000 1.389 99 D HN 0.269 nan 8.370 nan 0.000 0.595 100 E N -0.233 119.953 120.200 -0.024 0.000 2.086 100 E HA -0.211 4.139 4.350 0.000 0.000 0.200 100 E C 1.552 178.137 176.600 -0.025 0.000 1.012 100 E CA 1.929 58.315 56.400 -0.023 0.000 0.812 100 E CB 0.034 29.716 29.700 -0.030 0.000 0.743 100 E HN 0.416 nan 8.360 nan 0.000 0.453 101 K N -0.330 120.048 120.400 -0.038 0.000 2.057 101 K HA -0.021 4.299 4.320 0.000 0.000 0.209 101 K C 0.741 177.329 176.600 -0.020 0.000 1.028 101 K CA 0.968 57.234 56.287 -0.036 0.000 0.950 101 K CB 0.072 32.535 32.500 -0.062 0.000 0.784 101 K HN 0.189 nan 8.250 nan 0.000 0.448 102 E N -0.642 119.548 120.200 -0.017 0.000 2.450 102 E HA 0.423 4.773 4.350 0.000 0.000 0.248 102 E C -1.090 175.518 176.600 0.012 0.000 0.930 102 E CA -1.140 55.261 56.400 0.001 0.000 0.854 102 E CB 1.808 31.513 29.700 0.009 0.000 1.355 102 E HN -0.057 nan 8.360 nan 0.000 0.402 103 S N -0.376 115.336 115.700 0.020 0.000 2.540 103 S HA 0.569 5.039 4.470 0.000 0.000 0.275 103 S C -1.058 173.561 174.600 0.031 0.000 1.123 103 S CA -0.740 57.476 58.200 0.026 0.000 0.907 103 S CB 0.978 64.189 63.200 0.018 0.000 1.081 103 S HN 0.424 nan 8.310 nan 0.000 0.476 104 L N 2.245 123.492 121.223 0.039 0.000 2.466 104 L HA 0.598 4.938 4.340 0.000 0.000 0.258 104 L C -1.321 175.567 176.870 0.030 0.000 0.973 104 L CA -0.676 54.186 54.840 0.036 0.000 0.826 104 L CB 1.933 44.023 42.059 0.052 0.000 1.372 104 L HN 0.546 nan 8.230 nan 0.000 0.409 105 I N 2.806 123.388 120.570 0.020 0.000 2.336 105 I HA 0.407 4.577 4.170 0.000 0.000 0.292 105 I C -0.367 175.754 176.117 0.007 0.000 0.991 105 I CA -0.408 60.902 61.300 0.016 0.000 1.227 105 I CB 1.634 39.634 38.000 0.001 0.000 1.366 105 I HN 0.369 nan 8.210 nan 0.000 0.466 106 I N 5.349 125.931 120.570 0.020 0.000 2.498 106 I HA 0.391 4.561 4.170 0.000 0.000 0.301 106 I C 0.208 176.293 176.117 -0.053 0.000 0.984 106 I CA -0.386 60.930 61.300 0.026 0.000 1.204 106 I CB 1.911 39.978 38.000 0.113 0.000 1.362 106 I HN 0.518 nan 8.210 nan 0.000 0.471 107 T N 0.301 114.733 114.554 -0.203 0.000 2.876 107 T HA 0.446 4.796 4.350 0.000 0.000 0.289 107 T C 0.666 174.760 174.700 -1.009 0.000 1.014 107 T CA -0.588 61.252 62.100 -0.434 0.000 0.986 107 T CB 1.826 70.522 68.868 -0.286 0.000 1.021 107 T HN 0.728 nan 8.240 nan 0.000 0.458 108 G N 1.285 109.260 108.800 -1.374 0.000 2.408 108 G HA2 0.092 4.052 3.960 0.000 0.000 0.215 108 G HA3 0.092 4.052 3.960 0.000 0.000 0.215 108 G C 1.138 175.436 174.900 -1.003 0.000 1.156 108 G CA 0.732 44.551 45.100 -2.136 0.000 0.793 108 G HN 0.918 nan 8.290 nan 0.000 0.535 109 I N -0.876 119.360 120.570 -0.557 0.000 2.731 109 I HA 0.402 4.572 4.170 0.000 0.000 0.235 109 I C 2.182 178.150 176.117 -0.249 0.000 1.064 109 I CA 0.390 61.502 61.300 -0.313 0.000 1.439 109 I CB -0.975 36.903 38.000 -0.203 0.000 1.255 109 I HN 0.033 nan 8.210 nan 0.000 0.446 110 G N 1.003 109.676 108.800 -0.211 0.000 2.466 110 G HA2 0.035 3.995 3.960 0.000 0.000 0.204 110 G HA3 0.035 3.995 3.960 0.000 0.000 0.204 110 G C -0.840 173.969 174.900 -0.151 0.000 1.600 110 G CA 0.561 45.570 45.100 -0.151 0.000 1.038 110 G HN 0.626 nan 8.290 nan 0.000 0.515 111 D N -2.063 118.270 120.400 -0.110 0.000 2.753 111 D HA 0.273 4.913 4.640 0.000 0.000 0.224 111 D C 0.154 176.420 176.300 -0.057 0.000 1.213 111 D CA -0.549 53.403 54.000 -0.080 0.000 0.833 111 D CB 2.164 42.935 40.800 -0.049 0.000 1.607 111 D HN 0.250 nan 8.370 nan 0.000 0.463 112 V N 1.095 120.989 119.914 -0.033 0.000 3.015 112 V HA -0.152 3.968 4.120 0.000 0.000 0.268 112 V C 0.281 176.366 176.094 -0.016 0.000 1.603 112 V CA 0.581 62.874 62.300 -0.011 0.000 1.542 112 V CB 0.055 31.889 31.823 0.017 0.000 0.867 112 V HN 0.355 nan 8.190 nan 0.000 0.507 113 V N 5.898 125.804 119.914 -0.012 0.000 2.349 113 V HA 0.284 4.404 4.120 0.000 0.000 0.284 113 V C 0.099 176.192 176.094 -0.002 0.000 1.014 113 V CA -0.496 61.795 62.300 -0.013 0.000 0.826 113 V CB 1.481 33.290 31.823 -0.024 0.000 1.009 113 V HN 0.949 nan 8.190 nan 0.000 0.431 114 Q N 5.391 125.191 119.800 0.001 0.000 2.267 114 Q HA 0.354 4.694 4.340 0.000 0.000 0.255 114 Q C -2.145 173.856 176.000 0.002 0.000 0.923 114 Q CA -1.564 54.243 55.803 0.007 0.000 0.925 114 Q CB 1.323 30.067 28.738 0.011 0.000 1.195 114 Q HN 0.487 nan 8.270 nan 0.000 0.417 115 P HA -0.095 nan 4.420 nan 0.000 0.273 115 P C -0.392 176.906 177.300 -0.002 0.000 1.252 115 P CA 0.072 63.171 63.100 -0.001 0.000 0.809 115 P CB 0.602 32.303 31.700 0.001 0.000 1.017 116 E N -0.516 119.682 120.200 -0.004 0.000 2.601 116 E HA 0.153 4.503 4.350 0.000 0.000 0.250 116 E C 0.396 176.995 176.600 -0.003 0.000 1.099 116 E CA -0.313 56.084 56.400 -0.004 0.000 0.968 116 E CB 0.124 29.820 29.700 -0.007 0.000 1.290 116 E HN 0.168 nan 8.360 nan 0.000 0.505 117 E N 0.171 120.369 120.200 -0.003 0.000 2.527 117 E HA -0.047 4.303 4.350 0.000 0.000 0.204 117 E C -0.227 176.372 176.600 -0.002 0.000 1.132 117 E CA 0.700 57.099 56.400 -0.002 0.000 0.905 117 E CB -0.289 29.410 29.700 -0.002 0.000 0.875 117 E HN 0.385 nan 8.360 nan 0.000 0.548 118 D N -2.062 118.336 120.400 -0.003 0.000 2.454 118 D HA -0.013 4.627 4.640 0.000 0.000 0.219 118 D C -0.204 176.093 176.300 -0.004 0.000 1.081 118 D CA -0.242 53.755 54.000 -0.004 0.000 0.867 118 D CB 0.163 40.960 40.800 -0.006 0.000 1.054 118 D HN -0.252 nan 8.370 nan 0.000 0.500 119 Q N 0.084 119.882 119.800 -0.003 0.000 2.449 119 Q HA -0.134 4.206 4.340 0.000 0.000 0.351 119 Q C -0.817 175.180 176.000 -0.004 0.000 1.456 119 Q CA 0.721 56.523 55.803 -0.002 0.000 0.951 119 Q CB -1.579 27.159 28.738 -0.001 0.000 1.153 119 Q HN 0.600 nan 8.270 nan 0.000 0.341 120 I N 1.375 121.941 120.570 -0.006 0.000 2.656 120 I HA 0.512 4.682 4.170 0.000 0.000 0.292 120 I C -0.105 176.007 176.117 -0.009 0.000 1.144 120 I CA -0.764 60.530 61.300 -0.009 0.000 1.038 120 I CB 1.970 39.962 38.000 -0.012 0.000 1.244 120 I HN 0.157 nan 8.210 nan 0.000 0.420 121 L N 4.809 126.026 121.223 -0.009 0.000 2.371 121 L HA 0.953 5.293 4.340 0.000 0.000 0.262 121 L C -0.677 176.185 176.870 -0.013 0.000 1.006 121 L CA -0.642 54.193 54.840 -0.008 0.000 0.818 121 L CB 2.271 44.331 42.059 0.002 0.000 1.354 121 L HN 0.721 nan 8.230 nan 0.000 0.415 122 A N 2.926 125.736 122.820 -0.017 0.000 2.555 122 A HA 0.843 5.163 4.320 0.000 0.000 0.297 122 A C -1.224 176.342 177.584 -0.030 0.000 1.060 122 A CA -0.403 51.620 52.037 -0.023 0.000 0.710 122 A CB 1.579 20.559 19.000 -0.032 0.000 1.282 122 A HN 0.709 nan 8.150 nan 0.000 0.399 123 I N -1.264 119.291 120.570 -0.025 0.000 3.352 123 I HA 0.985 5.155 4.170 0.000 0.000 0.316 123 I C 0.354 176.453 176.117 -0.031 0.000 1.214 123 I CA -0.601 60.681 61.300 -0.030 0.000 0.934 123 I CB 1.880 39.875 38.000 -0.008 0.000 1.310 123 I HN 2.246 nan 8.210 nan 0.000 0.475 124 G N 1.426 110.206 108.800 -0.034 0.000 2.707 124 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 124 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 124 G C 0.287 175.153 174.900 -0.056 0.000 1.315 124 G CA 0.031 45.113 45.100 -0.030 0.000 0.832 124 G HN 1.587 nan 8.290 nan 0.000 0.573 125 S N -0.786 114.880 115.700 -0.056 0.000 2.382 125 S HA 0.067 4.537 4.470 0.000 0.000 0.228 125 S C 2.416 176.988 174.600 -0.046 0.000 1.027 125 S CA 2.034 60.184 58.200 -0.084 0.000 0.991 125 S CB -0.327 62.789 63.200 -0.140 0.000 0.823 125 S HN 2.191 nan 8.310 nan 0.000 0.469 126 G N 0.785 109.616 108.800 0.052 0.000 2.920 126 G HA2 0.395 4.355 3.960 0.000 0.000 0.208 126 G HA3 0.395 4.355 3.960 0.000 0.000 0.208 126 G C 1.135 176.055 174.900 0.032 0.000 1.159 126 G CA 0.259 45.472 45.100 0.188 0.000 0.784 126 G HN 0.641 nan 8.290 nan 0.000 0.535 127 G N 2.094 110.852 108.800 -0.070 0.000 2.908 127 G HA2 -0.417 3.543 3.960 0.000 0.000 0.218 127 G HA3 -0.417 3.543 3.960 0.000 0.000 0.218 127 G C 1.607 176.429 174.900 -0.131 0.000 1.311 127 G CA 1.375 46.423 45.100 -0.087 0.000 0.787 127 G HN 0.399 nan 8.290 nan 0.000 0.700 128 N N 0.238 118.798 118.700 -0.234 0.000 2.139 128 N HA -0.211 4.529 4.740 0.000 0.000 0.199 128 N C 1.872 177.297 175.510 -0.141 0.000 1.003 128 N CA 1.991 54.908 53.050 -0.222 0.000 0.892 128 N CB -0.699 37.605 38.487 -0.306 0.000 1.039 128 N HN 0.552 nan 8.380 nan 0.000 0.461 129 Y N 0.695 120.992 120.300 -0.004 0.000 2.030 129 Y HA -0.164 4.386 4.550 0.000 0.000 0.274 129 Y C 2.533 178.431 175.900 -0.004 0.000 1.153 129 Y CA 0.913 59.013 58.100 0.000 0.000 1.115 129 Y CB -1.251 37.214 38.460 0.009 0.000 0.969 129 Y HN 0.084 nan 8.280 nan 0.000 0.488 130 A N 0.219 123.134 122.820 0.158 0.000 1.884 130 A HA -0.253 4.067 4.320 0.000 0.000 0.219 130 A C 2.320 179.922 177.584 0.030 0.000 1.197 130 A CA 2.094 54.174 52.037 0.072 0.000 0.637 130 A CB -1.341 17.685 19.000 0.044 0.000 0.827 130 A HN 0.465 nan 8.150 nan 0.000 0.450 131 L N 0.113 121.341 121.223 0.009 0.000 2.013 131 L HA -0.162 4.178 4.340 0.000 0.000 0.212 131 L C 2.436 179.308 176.870 0.004 0.000 1.073 131 L CA 2.843 57.679 54.840 -0.008 0.000 0.753 131 L CB -0.893 41.148 42.059 -0.030 0.000 0.890 131 L HN 0.291 nan 8.230 nan 0.000 0.432 132 S N -0.156 115.557 115.700 0.023 0.000 2.387 132 S HA -0.195 4.275 4.470 0.000 0.000 0.230 132 S C 2.000 176.618 174.600 0.031 0.000 1.035 132 S CA 1.257 59.477 58.200 0.034 0.000 1.014 132 S CB -0.667 62.578 63.200 0.074 0.000 0.836 132 S HN 0.745 nan 8.310 nan 0.000 0.466 133 A N 1.646 124.487 122.820 0.035 0.000 1.843 133 A HA 0.341 4.661 4.320 0.000 0.000 0.213 133 A C 2.295 179.880 177.584 0.002 0.000 1.202 133 A CA 1.387 53.435 52.037 0.019 0.000 0.607 133 A CB -1.409 17.602 19.000 0.018 0.000 0.847 133 A HN 0.484 nan 8.150 nan 0.000 0.445 134 A N -0.016 122.800 122.820 -0.006 0.000 1.953 134 A HA -0.284 4.036 4.320 0.000 0.000 0.212 134 A C 2.080 179.658 177.584 -0.010 0.000 1.250 134 A CA 2.250 54.277 52.037 -0.017 0.000 0.726 134 A CB -1.074 17.913 19.000 -0.022 0.000 0.837 134 A HN 0.535 nan 8.150 nan 0.000 0.481 135 R N -1.177 119.318 120.500 -0.008 0.000 2.293 135 R HA -0.372 3.968 4.340 0.000 0.000 0.245 135 R C 2.404 178.701 176.300 -0.004 0.000 1.105 135 R CA 2.257 58.353 56.100 -0.006 0.000 0.916 135 R CB -1.136 29.161 30.300 -0.005 0.000 0.963 135 R HN 0.672 nan 8.270 nan 0.000 0.429 136 A N 0.998 123.817 122.820 -0.001 0.000 1.870 136 A HA -0.251 4.069 4.320 0.000 0.000 0.219 136 A C 2.277 179.859 177.584 -0.003 0.000 1.224 136 A CA 2.061 54.098 52.037 -0.000 0.000 0.650 136 A CB -0.972 18.029 19.000 0.003 0.000 0.836 136 A HN 0.332 nan 8.150 nan 0.000 0.454 137 L N -0.946 120.274 121.223 -0.005 0.000 2.021 137 L HA -0.185 4.155 4.340 0.000 0.000 0.215 137 L C 2.262 179.127 176.870 -0.008 0.000 1.074 137 L CA 1.637 56.473 54.840 -0.008 0.000 0.760 137 L CB -0.537 41.513 42.059 -0.014 0.000 0.889 137 L HN 0.349 nan 8.230 nan 0.000 0.433 138 V N -0.516 119.393 119.914 -0.009 0.000 3.570 138 V HA -0.074 4.046 4.120 0.000 0.000 0.293 138 V C 1.385 177.476 176.094 -0.005 0.000 1.237 138 V CA 1.059 63.354 62.300 -0.007 0.000 1.226 138 V CB -0.536 31.282 31.823 -0.009 0.000 1.028 138 V HN 0.445 nan 8.190 nan 0.000 0.430 139 E N -1.110 119.087 120.200 -0.004 0.000 2.536 139 E HA 0.178 4.528 4.350 0.000 0.000 0.220 139 E C 1.045 177.644 176.600 -0.002 0.000 0.876 139 E CA 0.029 56.427 56.400 -0.003 0.000 1.190 139 E CB 0.462 30.160 29.700 -0.002 0.000 1.191 139 E HN 0.534 nan 8.360 nan 0.000 0.557 140 N N -0.073 118.625 118.700 -0.002 0.000 2.509 140 N HA 0.054 4.794 4.740 0.000 0.000 0.254 140 N C 0.231 175.740 175.510 -0.001 0.000 1.064 140 N CA 0.516 53.565 53.050 -0.001 0.000 0.865 140 N CB 0.962 39.449 38.487 -0.001 0.000 1.659 140 N HN -0.088 nan 8.380 nan 0.000 0.495 141 T N 1.658 116.210 114.554 -0.002 0.000 2.849 141 T HA 0.196 4.546 4.350 0.000 0.000 0.284 141 T C 0.638 175.337 174.700 -0.002 0.000 1.004 141 T CA 0.001 62.100 62.100 -0.002 0.000 1.021 141 T CB 1.402 70.268 68.868 -0.003 0.000 1.013 141 T HN -0.017 nan 8.240 nan 0.000 0.527 142 E N 1.151 121.351 120.200 -0.000 0.000 2.499 142 E HA 0.255 4.606 4.350 0.000 0.000 0.207 142 E C 0.146 176.747 176.600 0.002 0.000 1.034 142 E CA -0.218 56.182 56.400 0.000 0.000 1.098 142 E CB -0.053 29.647 29.700 0.001 0.000 1.148 142 E HN 0.509 nan 8.360 nan 0.000 0.447 143 L N 0.642 121.865 121.223 0.001 0.000 2.476 143 L HA 0.067 4.407 4.340 0.000 0.000 0.264 143 L C 1.082 177.957 176.870 0.008 0.000 1.224 143 L CA 0.051 54.893 54.840 0.004 0.000 0.821 143 L CB 0.429 42.487 42.059 -0.002 0.000 1.101 143 L HN 0.000 nan 8.230 nan 0.000 0.488 144 S N 0.345 116.056 115.700 0.019 0.000 2.576 144 S HA 0.236 4.706 4.470 0.000 0.000 0.276 144 S C 1.063 175.683 174.600 0.033 0.000 1.339 144 S CA -0.086 58.134 58.200 0.034 0.000 1.039 144 S CB 1.439 64.675 63.200 0.060 0.000 0.902 144 S HN 0.655 nan 8.310 nan 0.000 0.516 145 A N 3.214 126.055 122.820 0.036 0.000 2.076 145 A HA -0.142 4.178 4.320 0.000 0.000 0.220 145 A C 1.909 179.509 177.584 0.027 0.000 1.160 145 A CA 1.751 53.801 52.037 0.022 0.000 0.653 145 A CB -0.745 18.270 19.000 0.026 0.000 0.801 145 A HN 0.995 nan 8.150 nan 0.000 0.455 146 H N -1.141 117.909 119.070 -0.032 0.000 2.622 146 H HA 0.238 4.794 4.556 0.000 0.000 0.269 146 H C 1.202 176.499 175.328 -0.052 0.000 0.977 146 H CA 0.716 56.739 56.048 -0.042 0.000 1.179 146 H CB 0.302 30.045 29.762 -0.031 0.000 1.458 146 H HN 0.629 nan 8.280 nan 0.000 0.531 147 E N -0.095 120.144 120.200 0.064 0.000 2.452 147 E HA 0.071 4.421 4.350 0.000 0.000 0.197 147 E C 1.676 178.246 176.600 -0.050 0.000 1.022 147 E CA -0.095 56.320 56.400 0.026 0.000 0.890 147 E CB 0.971 30.697 29.700 0.043 0.000 0.918 147 E HN 0.436 nan 8.360 nan 0.000 0.496 148 I N 0.044 120.575 120.570 -0.065 0.000 2.368 148 I HA -0.177 3.993 4.170 0.000 0.000 0.238 148 I C 2.225 178.264 176.117 -0.130 0.000 1.076 148 I CA 0.389 61.644 61.300 -0.076 0.000 1.397 148 I CB -0.078 37.893 38.000 -0.049 0.000 1.141 148 I HN -0.063 nan 8.210 nan 0.000 0.430 149 V N 1.477 121.295 119.914 -0.160 0.000 2.250 149 V HA -0.378 3.742 4.120 0.000 0.000 0.253 149 V C 2.430 178.339 176.094 -0.308 0.000 1.065 149 V CA 2.501 64.675 62.300 -0.210 0.000 1.039 149 V CB -0.803 30.878 31.823 -0.237 0.000 0.647 149 V HN 0.518 nan 8.190 nan 0.000 0.446 150 E N 0.993 120.961 120.200 -0.385 0.000 2.054 150 E HA -0.311 4.039 4.350 0.000 0.000 0.225 150 E C 2.091 178.474 176.600 -0.362 0.000 1.048 150 E CA 2.466 58.601 56.400 -0.441 0.000 0.899 150 E CB -0.529 28.994 29.700 -0.296 0.000 0.801 150 E HN 0.585 nan 8.360 nan 0.000 0.495 151 K N -0.083 120.198 120.400 -0.199 0.000 2.113 151 K HA -0.134 4.186 4.320 0.000 0.000 0.208 151 K C 2.538 179.074 176.600 -0.107 0.000 1.047 151 K CA 1.416 57.632 56.287 -0.120 0.000 0.928 151 K CB -0.308 32.152 32.500 -0.066 0.000 0.716 151 K HN 0.069 nan 8.250 nan 0.000 0.446 152 S N 1.486 117.115 115.700 -0.118 0.000 2.359 152 S HA -0.116 4.354 4.470 0.000 0.000 0.224 152 S C 1.950 176.513 174.600 -0.061 0.000 1.035 152 S CA 1.152 59.308 58.200 -0.073 0.000 1.018 152 S CB -0.261 62.897 63.200 -0.071 0.000 0.876 152 S HN 0.204 nan 8.310 nan 0.000 0.448 153 L N 0.942 122.076 121.223 -0.148 0.000 2.042 153 L HA -0.162 4.178 4.340 0.000 0.000 0.210 153 L C 2.671 179.600 176.870 0.099 0.000 1.076 153 L CA 1.408 56.206 54.840 -0.069 0.000 0.749 153 L CB -0.485 41.394 42.059 -0.300 0.000 0.893 153 L HN 0.229 nan 8.230 nan 0.000 0.432 154 R N 1.185 121.708 120.500 0.039 0.000 2.094 154 R HA -0.198 4.142 4.340 0.000 0.000 0.239 154 R C 2.026 178.389 176.300 0.105 0.000 1.137 154 R CA 1.907 58.114 56.100 0.178 0.000 0.943 154 R CB -0.835 29.523 30.300 0.096 0.000 0.850 154 R HN 0.297 nan 8.270 nan 0.000 0.433 155 I N 0.335 120.934 120.570 0.049 0.000 2.335 155 I HA -0.264 3.906 4.170 0.000 0.000 0.251 155 I C 2.232 178.373 176.117 0.040 0.000 1.129 155 I CA 1.189 62.509 61.300 0.033 0.000 1.402 155 I CB -0.510 37.503 38.000 0.023 0.000 1.069 155 I HN 0.403 nan 8.210 nan 0.000 0.424 156 A N 1.063 123.934 122.820 0.084 0.000 1.819 156 A HA -0.055 4.265 4.320 0.000 0.000 0.215 156 A C 2.483 180.115 177.584 0.081 0.000 1.226 156 A CA 1.513 53.623 52.037 0.123 0.000 0.608 156 A CB -1.631 17.469 19.000 0.167 0.000 0.877 156 A HN 0.382 nan 8.150 nan 0.000 0.452 157 G N -0.058 108.815 108.800 0.123 0.000 2.728 157 G HA2 -0.385 3.575 3.960 0.000 0.000 0.224 157 G HA3 -0.385 3.575 3.960 0.000 0.000 0.224 157 G C 0.849 175.770 174.900 0.035 0.000 1.123 157 G CA 1.687 46.842 45.100 0.092 0.000 0.755 157 G HN 0.486 nan 8.290 nan 0.000 0.622 158 D N -0.324 120.090 120.400 0.022 0.000 2.358 158 D HA 0.176 4.816 4.640 0.000 0.000 0.241 158 D C 1.851 178.115 176.300 -0.060 0.000 1.094 158 D CA 0.296 54.289 54.000 -0.013 0.000 0.907 158 D CB 0.172 40.970 40.800 -0.004 0.000 0.893 158 D HN 0.491 nan 8.370 nan 0.000 0.528 159 I N -1.586 118.926 120.570 -0.096 0.000 4.079 159 I HA 0.030 4.200 4.170 0.000 0.000 0.276 159 I C 0.588 176.616 176.117 -0.149 0.000 1.146 159 I CA -0.106 61.072 61.300 -0.204 0.000 1.324 159 I CB 0.599 38.321 38.000 -0.463 0.000 1.638 159 I HN -0.061 nan 8.210 nan 0.000 0.436 160 C N 3.901 123.165 119.300 -0.061 0.000 2.629 160 C HA 0.242 4.702 4.460 0.000 0.000 0.410 160 C C 1.719 176.803 174.990 0.157 0.000 1.339 160 C CA -0.530 58.567 59.018 0.131 0.000 1.810 160 C CB 0.101 27.997 27.740 0.259 0.000 2.549 160 C HN 0.313 nan 8.230 nan 0.000 0.589 161 V N 4.003 124.061 119.914 0.240 0.000 3.350 161 V HA 0.382 4.502 4.120 0.000 0.000 0.354 161 V C 0.237 176.344 176.094 0.021 0.000 1.257 161 V CA 0.623 62.994 62.300 0.118 0.000 1.323 161 V CB -1.569 30.293 31.823 0.065 0.000 1.201 161 V HN 0.854 nan 8.190 nan 0.000 0.447 162 F N -0.954 119.010 119.950 0.023 0.000 2.975 162 F HA 0.376 4.903 4.527 0.000 0.000 0.366 162 F C 0.899 176.710 175.800 0.018 0.000 1.071 162 F CA -0.114 57.898 58.000 0.021 0.000 1.102 162 F CB 0.690 39.709 39.000 0.031 0.000 1.176 162 F HN 0.082 nan 8.300 nan 0.000 0.545 163 T N 1.563 116.223 114.554 0.176 0.000 2.829 163 T HA 0.465 4.815 4.350 0.000 0.000 0.280 163 T C -0.281 174.447 174.700 0.046 0.000 0.999 163 T CA -0.551 61.617 62.100 0.112 0.000 0.983 163 T CB 1.860 70.814 68.868 0.143 0.000 0.968 163 T HN 0.195 nan 8.240 nan 0.000 0.446 164 N N 0.177 118.874 118.700 -0.005 0.000 3.312 164 N HA 0.382 5.122 4.740 0.000 0.000 0.361 164 N C 1.214 176.599 175.510 -0.208 0.000 1.476 164 N CA -0.222 52.778 53.050 -0.083 0.000 0.669 164 N CB -0.201 38.219 38.487 -0.113 0.000 1.629 164 N HN 0.427 nan 8.380 nan 0.000 0.612 165 T N -3.674 110.660 114.554 -0.367 0.000 3.010 165 T HA 0.173 4.523 4.350 0.000 0.000 0.252 165 T C 0.262 174.174 174.700 -1.314 0.000 1.047 165 T CA 0.231 61.860 62.100 -0.785 0.000 1.140 165 T CB -0.931 67.692 68.868 -0.408 0.000 0.885 165 T HN 0.463 nan 8.240 nan 0.000 0.464 166 N N 2.279 120.595 118.700 -0.639 0.000 2.670 166 N HA 0.220 4.960 4.740 0.000 0.000 0.296 166 N C -1.069 174.253 175.510 -0.315 0.000 1.216 166 N CA -0.376 52.412 53.050 -0.436 0.000 1.123 166 N CB -0.154 38.216 38.487 -0.195 0.000 1.459 166 N HN 0.416 nan 8.380 nan 0.000 0.509 167 F N -0.303 119.642 119.950 -0.009 0.000 2.380 167 F HA 0.458 4.985 4.527 -0.000 0.000 0.321 167 F C 1.131 176.926 175.800 -0.008 0.000 1.103 167 F CA -1.501 56.489 58.000 -0.016 0.000 1.067 167 F CB 0.377 39.362 39.000 -0.026 0.000 1.265 167 F HN -0.081 nan 8.300 nan 0.000 0.517 168 T N 0.055 114.739 114.554 0.217 0.000 2.906 168 T HA 0.719 5.069 4.350 0.000 0.000 0.302 168 T C -0.738 174.016 174.700 0.089 0.000 1.002 168 T CA -0.631 61.549 62.100 0.133 0.000 0.988 168 T CB -0.030 68.890 68.868 0.087 0.000 0.972 168 T HN 0.580 nan 8.240 nan 0.000 0.447 169 I N 2.327 122.943 120.570 0.077 0.000 2.677 169 I HA 0.568 4.738 4.170 0.000 0.000 0.305 169 I C 0.186 176.348 176.117 0.074 0.000 0.988 169 I CA -0.913 60.408 61.300 0.034 0.000 1.260 169 I CB 1.157 39.141 38.000 -0.028 0.000 1.410 169 I HN 0.539 nan 8.210 nan 0.000 0.523 170 E N 3.723 123.961 120.200 0.063 0.000 2.642 170 E HA 0.261 4.611 4.350 0.000 0.000 0.284 170 E C -0.878 175.761 176.600 0.065 0.000 1.039 170 E CA -0.259 56.178 56.400 0.062 0.000 0.777 170 E CB 1.531 31.253 29.700 0.036 0.000 1.473 170 E HN 0.567 nan 8.360 nan 0.000 0.388 171 E N 1.857 122.111 120.200 0.090 0.000 2.816 171 E HA 0.456 4.806 4.350 0.000 0.000 0.260 171 E C -0.449 176.172 176.600 0.036 0.000 1.414 171 E CA -0.329 56.115 56.400 0.074 0.000 1.074 171 E CB 0.827 30.565 29.700 0.063 0.000 1.123 171 E HN 0.244 nan 8.360 nan 0.000 0.664 172 L N 0.658 121.895 121.223 0.024 0.000 2.588 172 L HA 0.277 4.617 4.340 0.000 0.000 0.263 172 L C -2.217 174.657 176.870 0.007 0.000 0.935 172 L CA -1.138 53.710 54.840 0.014 0.000 0.891 172 L CB 2.255 44.322 42.059 0.012 0.000 1.318 172 L HN 0.523 nan 8.230 nan 0.000 0.409 173 P HA 0.272 nan 4.420 nan 0.000 0.215 173 P C -0.068 177.233 177.300 0.001 0.000 1.134 173 P CA 0.891 63.994 63.100 0.005 0.000 0.894 173 P CB 0.818 32.521 31.700 0.004 0.000 0.805 174 N N 0.000 118.698 118.700 -0.004 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