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 1g4a_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSY 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 0.000 174.681 174.700 -0.032 0.000 1.109 1 T CA 0.000 62.105 62.100 0.009 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 2 T N 2.274 116.785 114.554 -0.071 0.000 4.307 2 T HA 0.400 4.750 4.350 0.000 0.000 0.339 2 T C -1.455 173.176 174.700 -0.114 0.000 0.801 2 T CA -0.506 61.538 62.100 -0.093 0.000 0.962 2 T CB 0.220 69.031 68.868 -0.095 0.000 1.110 2 T HN 0.564 nan 8.240 nan 0.000 0.466 3 I N 2.891 123.401 120.570 -0.100 0.000 2.385 3 I HA 0.639 4.809 4.170 0.000 0.000 0.294 3 I C -0.067 176.006 176.117 -0.073 0.000 0.988 3 I CA -1.166 60.075 61.300 -0.099 0.000 1.265 3 I CB 1.657 39.608 38.000 -0.082 0.000 1.388 3 I HN 0.402 nan 8.210 nan 0.000 0.480 4 V N 4.838 124.708 119.914 -0.073 0.000 2.595 4 V HA 0.288 4.408 4.120 0.000 0.000 0.269 4 V C -0.130 175.941 176.094 -0.037 0.000 0.982 4 V CA -0.505 61.765 62.300 -0.051 0.000 0.873 4 V CB 1.268 33.055 31.823 -0.060 0.000 1.051 4 V HN 0.781 nan 8.190 nan 0.000 0.466 5 S N 3.314 119.004 115.700 -0.016 0.000 2.672 5 S HA 0.837 5.307 4.470 0.000 0.000 0.276 5 S C -0.565 174.035 174.600 0.001 0.000 1.207 5 S CA -0.354 57.843 58.200 -0.006 0.000 1.002 5 S CB 1.696 64.902 63.200 0.010 0.000 0.998 5 S HN 0.544 nan 8.310 nan 0.000 0.542 6 V N 3.874 123.790 119.914 0.003 0.000 2.559 6 V HA 0.395 4.515 4.120 0.000 0.000 0.289 6 V C -0.272 175.825 176.094 0.006 0.000 1.036 6 V CA -0.732 61.570 62.300 0.004 0.000 0.887 6 V CB 1.360 33.181 31.823 -0.004 0.000 1.022 6 V HN 0.897 nan 8.190 nan 0.000 0.442 7 R N 3.870 124.383 120.500 0.022 0.000 2.272 7 R HA 0.573 4.913 4.340 0.000 0.000 0.334 7 R C -0.193 176.110 176.300 0.004 0.000 1.117 7 R CA -0.252 55.870 56.100 0.037 0.000 0.966 7 R CB 0.300 30.653 30.300 0.089 0.000 1.049 7 R HN 0.726 nan 8.270 nan 0.000 0.477 8 R N 2.777 123.242 120.500 -0.058 0.000 2.673 8 R HA 0.195 4.535 4.340 0.000 0.000 0.281 8 R C -0.802 175.359 176.300 -0.232 0.000 0.991 8 R CA -0.493 55.547 56.100 -0.100 0.000 0.896 8 R CB 1.058 31.307 30.300 -0.083 0.000 1.201 8 R HN 0.810 nan 8.270 nan 0.000 0.457 9 N N 2.672 121.256 118.700 -0.193 0.000 2.700 9 N HA -0.291 4.449 4.740 0.000 0.000 0.265 9 N C 0.432 175.660 175.510 -0.471 0.000 0.975 9 N CA 1.045 53.939 53.050 -0.260 0.000 0.800 9 N CB -0.478 37.858 38.487 -0.252 0.000 0.908 9 N HN 0.993 nan 8.380 nan 0.000 0.551 10 G N -1.049 107.575 108.800 -0.294 0.000 2.363 10 G HA2 -0.326 3.634 3.960 0.000 0.000 0.238 10 G HA3 -0.326 3.634 3.960 0.000 0.000 0.238 10 G C -0.106 174.293 174.900 -0.836 0.000 1.062 10 G CA 0.586 45.472 45.100 -0.356 0.000 0.629 10 G HN 0.631 nan 8.290 nan 0.000 0.514 11 H N -0.237 118.487 119.070 -0.576 0.000 2.525 11 H HA 0.793 5.349 4.556 0.000 0.000 0.340 11 H C -0.274 174.854 175.328 -0.333 0.000 1.168 11 H CA -0.661 55.083 56.048 -0.507 0.000 1.247 11 H CB 1.669 31.276 29.762 -0.258 0.000 1.568 11 H HN 0.378 nan 8.280 nan 0.000 0.536 12 V N 1.791 121.655 119.914 -0.084 0.000 2.668 12 V HA 0.294 4.414 4.120 0.000 0.000 0.304 12 V C -0.535 175.565 176.094 0.009 0.000 1.071 12 V CA -0.781 61.517 62.300 -0.004 0.000 0.894 12 V CB 2.245 34.116 31.823 0.080 0.000 1.008 12 V HN 0.573 nan 8.190 nan 0.000 0.425 13 V N 5.588 125.506 119.914 0.006 0.000 2.735 13 V HA 0.545 4.665 4.120 0.000 0.000 0.310 13 V C 0.156 176.248 176.094 -0.003 0.000 1.061 13 V CA -0.368 61.932 62.300 -0.000 0.000 0.913 13 V CB 2.019 33.839 31.823 -0.004 0.000 1.005 13 V HN 0.677 nan 8.190 nan 0.000 0.428 14 I N 4.730 125.295 120.570 -0.008 0.000 2.364 14 I HA 0.417 4.587 4.170 0.000 0.000 0.241 14 I C 1.294 177.386 176.117 -0.042 0.000 1.082 14 I CA 1.368 62.660 61.300 -0.013 0.000 1.401 14 I CB -1.647 36.354 38.000 0.002 0.000 1.126 14 I HN 1.087 nan 8.210 nan 0.000 0.429 15 A N 0.411 123.195 122.820 -0.059 0.000 2.437 15 A HA 0.228 4.548 4.320 0.000 0.000 0.686 15 A C 0.315 177.806 177.584 -0.155 0.000 0.152 15 A CA 0.607 52.580 52.037 -0.107 0.000 0.079 15 A CB -1.563 17.375 19.000 -0.103 0.000 3.971 15 A HN 1.178 nan 8.150 nan 0.000 0.548 16 G N 1.863 110.531 108.800 -0.220 0.000 2.579 16 G HA2 0.673 4.633 3.960 0.000 0.000 0.292 16 G HA3 0.673 4.633 3.960 0.000 0.000 0.292 16 G C -0.597 174.148 174.900 -0.258 0.000 1.484 16 G CA 0.515 45.476 45.100 -0.231 0.000 0.813 16 G HN 1.640 nan 8.290 nan 0.000 0.515 17 D N -0.835 119.444 120.400 -0.202 0.000 2.301 17 D HA 0.555 5.195 4.640 0.000 0.000 0.287 17 D C 0.928 177.278 176.300 0.083 0.000 1.179 17 D CA 0.292 54.246 54.000 -0.076 0.000 1.060 17 D CB 0.839 41.621 40.800 -0.030 0.000 1.135 17 D HN 1.365 nan 8.370 nan 0.000 0.531 18 G N -0.844 108.083 108.800 0.211 0.000 5.542 18 G HA2 0.025 3.985 3.960 0.000 0.000 0.207 18 G HA3 0.025 3.985 3.960 0.000 0.000 0.207 18 G C -0.539 174.437 174.900 0.126 0.000 0.764 18 G CA -0.420 44.818 45.100 0.229 0.000 0.692 18 G HN 0.457 nan 8.290 nan 0.000 0.330 19 Q N 1.336 121.196 119.800 0.100 0.000 2.349 19 Q HA 0.658 4.998 4.340 0.000 0.000 0.254 19 Q C -0.045 175.993 176.000 0.063 0.000 0.980 19 Q CA -0.425 55.418 55.803 0.067 0.000 0.924 19 Q CB 1.129 29.910 28.738 0.072 0.000 1.209 19 Q HN 0.292 nan 8.270 nan 0.000 0.445 20 A N 3.847 126.694 122.820 0.045 0.000 2.289 20 A HA 0.566 4.886 4.320 0.000 0.000 0.298 20 A C -0.545 177.070 177.584 0.050 0.000 1.208 20 A CA -0.241 51.828 52.037 0.054 0.000 0.845 20 A CB 0.935 19.959 19.000 0.040 0.000 1.125 20 A HN 0.713 nan 8.150 nan 0.000 0.517 21 T N 2.468 117.068 114.554 0.077 0.000 2.861 21 T HA 0.583 4.933 4.350 0.000 0.000 0.287 21 T C -0.789 173.960 174.700 0.083 0.000 1.003 21 T CA -0.289 61.855 62.100 0.073 0.000 0.977 21 T CB 1.283 70.216 68.868 0.108 0.000 0.996 21 T HN 0.608 nan 8.240 nan 0.000 0.448 22 L N 2.660 123.916 121.223 0.056 0.000 2.415 22 L HA 0.574 4.914 4.340 0.000 0.000 0.268 22 L C 0.813 177.714 176.870 0.050 0.000 0.984 22 L CA 0.312 55.185 54.840 0.055 0.000 0.853 22 L CB 0.202 42.283 42.059 0.037 0.000 1.215 22 L HN 0.948 nan 8.230 nan 0.000 0.419 23 G N 4.279 113.122 108.800 0.071 0.000 4.766 23 G HA2 -0.399 3.561 3.960 0.000 0.000 0.314 23 G HA3 -0.399 3.561 3.960 0.000 0.000 0.314 23 G C 0.501 175.440 174.900 0.065 0.000 1.427 23 G CA 0.888 46.025 45.100 0.063 0.000 1.024 23 G HN 0.731 nan 8.290 nan 0.000 0.754 24 N N -0.182 118.530 118.700 0.021 0.000 1.986 24 N HA 0.297 5.037 4.740 0.000 0.000 0.227 24 N C 0.238 175.723 175.510 -0.042 0.000 1.387 24 N CA 0.717 53.750 53.050 -0.027 0.000 0.810 24 N CB 1.336 39.811 38.487 -0.020 0.000 1.140 24 N HN 0.890 nan 8.380 nan 0.000 0.504 25 T N -0.699 113.847 114.554 -0.014 0.000 2.882 25 T HA 0.487 4.837 4.350 0.000 0.000 0.287 25 T C 0.011 174.702 174.700 -0.015 0.000 1.014 25 T CA -0.618 61.473 62.100 -0.015 0.000 1.049 25 T CB 1.812 70.679 68.868 -0.003 0.000 1.001 25 T HN -0.081 nan 8.240 nan 0.000 0.525 26 V N 5.699 125.603 119.914 -0.017 0.000 2.443 26 V HA 0.451 4.572 4.120 0.000 0.000 0.293 26 V C 0.631 176.720 176.094 -0.009 0.000 1.021 26 V CA -0.878 61.415 62.300 -0.012 0.000 0.848 26 V CB 0.883 32.692 31.823 -0.022 0.000 0.998 26 V HN 1.126 nan 8.190 nan 0.000 0.424 27 M N 4.498 124.098 119.600 -0.001 0.000 2.197 27 M HA 0.299 4.779 4.480 0.000 0.000 0.241 27 M C 0.973 177.261 176.300 -0.019 0.000 1.225 27 M CA 0.522 55.818 55.300 -0.007 0.000 1.079 27 M CB -0.523 32.078 32.600 0.001 0.000 1.090 27 M HN 0.573 nan 8.290 nan 0.000 0.456 28 K N 0.670 121.057 120.400 -0.020 0.000 2.258 28 K HA 0.260 4.580 4.320 0.000 0.000 0.264 28 K C 0.239 176.801 176.600 -0.064 0.000 1.007 28 K CA 0.454 56.712 56.287 -0.048 0.000 0.941 28 K CB 0.772 33.245 32.500 -0.046 0.000 0.966 28 K HN 0.729 nan 8.250 nan 0.000 0.480 29 G N 1.942 110.665 108.800 -0.129 0.000 4.379 29 G HA2 0.102 4.062 3.960 0.000 0.000 0.290 29 G HA3 0.102 4.062 3.960 0.000 0.000 0.290 29 G C -0.740 173.911 174.900 -0.415 0.000 1.065 29 G CA -0.457 44.551 45.100 -0.153 0.000 0.833 29 G HN 0.816 nan 8.290 nan 0.000 0.512 30 N N -1.169 117.252 118.700 -0.466 0.000 2.527 30 N HA 0.170 4.910 4.740 0.000 0.000 0.279 30 N C -0.517 174.864 175.510 -0.215 0.000 1.571 30 N CA -0.446 52.050 53.050 -0.923 0.000 0.858 30 N CB 0.908 38.903 38.487 -0.820 0.000 1.422 30 N HN -0.068 nan 8.380 nan 0.000 0.491 31 V N 0.916 120.816 119.914 -0.022 0.000 2.572 31 V HA 0.062 4.182 4.120 0.000 0.000 0.291 31 V C 0.754 176.946 176.094 0.163 0.000 1.039 31 V CA -0.161 62.185 62.300 0.076 0.000 1.055 31 V CB 1.050 32.915 31.823 0.070 0.000 0.969 31 V HN 0.362 nan 8.190 nan 0.000 0.482 32 K N 4.574 125.057 120.400 0.138 0.000 2.184 32 K HA 0.200 4.520 4.320 0.000 0.000 0.259 32 K C 0.917 177.503 176.600 -0.023 0.000 1.119 32 K CA -0.307 56.047 56.287 0.112 0.000 0.991 32 K CB 0.078 32.657 32.500 0.131 0.000 1.522 32 K HN 0.446 nan 8.250 nan 0.000 0.405 33 K N 1.453 121.756 120.400 -0.162 0.000 2.525 33 K HA 0.054 4.374 4.320 0.000 0.000 0.192 33 K C -0.292 175.857 176.600 -0.752 0.000 1.029 33 K CA 0.223 56.169 56.287 -0.568 0.000 1.029 33 K CB 0.241 32.524 32.500 -0.362 0.000 0.814 33 K HN 0.242 nan 8.250 nan 0.000 0.503 34 V N 0.914 120.641 119.914 -0.312 0.000 2.733 34 V HA 0.331 4.451 4.120 0.000 0.000 0.306 34 V C -0.238 175.890 176.094 0.057 0.000 1.084 34 V CA -0.872 61.352 62.300 -0.127 0.000 0.905 34 V CB 2.435 34.200 31.823 -0.096 0.000 1.010 34 V HN 0.121 nan 8.190 nan 0.000 0.424 35 R N 2.976 123.592 120.500 0.193 0.000 3.121 35 R HA 0.835 5.175 4.340 0.000 0.000 0.242 35 R C -1.149 175.188 176.300 0.061 0.000 1.402 35 R CA -1.179 55.024 56.100 0.172 0.000 1.042 35 R CB 1.918 32.403 30.300 0.308 0.000 1.410 35 R HN 0.610 nan 8.270 nan 0.000 0.494 36 R N 0.425 120.931 120.500 0.010 0.000 2.564 36 R HA 0.445 4.785 4.340 0.000 0.000 0.284 36 R C -0.924 175.326 176.300 -0.084 0.000 1.031 36 R CA -0.693 55.379 56.100 -0.046 0.000 0.904 36 R CB 1.327 31.614 30.300 -0.021 0.000 1.199 36 R HN 0.120 nan 8.270 nan 0.000 0.443 37 L N 0.921 122.067 121.223 -0.128 0.000 2.670 37 L HA 0.434 4.774 4.340 0.000 0.000 0.251 37 L C 0.196 177.051 176.870 -0.024 0.000 1.548 37 L CA -1.031 53.743 54.840 -0.109 0.000 1.643 37 L CB -0.631 41.295 42.059 -0.222 0.000 2.174 37 L HN 0.552 nan 8.230 nan 0.000 0.585 38 Y N 3.284 123.485 120.300 -0.165 0.000 2.800 38 Y HA -0.345 4.205 4.550 0.000 0.000 0.401 38 Y C 1.295 177.136 175.900 -0.098 0.000 1.040 38 Y CA 0.863 58.876 58.100 -0.146 0.000 1.529 38 Y CB -0.536 37.819 38.460 -0.176 0.000 0.998 38 Y HN 0.659 nan 8.280 nan 0.000 0.517 39 N N 2.107 120.530 118.700 -0.461 0.000 2.707 39 N HA -0.345 4.395 4.740 0.000 0.000 0.245 39 N C 0.665 176.052 175.510 -0.206 0.000 1.103 39 N CA 1.849 54.655 53.050 -0.407 0.000 0.882 39 N CB -0.804 37.338 38.487 -0.575 0.000 1.160 39 N HN 0.875 nan 8.380 nan 0.000 0.587 40 D N -1.700 118.620 120.400 -0.135 0.000 3.028 40 D HA -0.181 4.459 4.640 0.000 0.000 0.207 40 D C 0.886 177.143 176.300 -0.071 0.000 1.100 40 D CA 1.782 55.734 54.000 -0.080 0.000 0.995 40 D CB -1.113 39.646 40.800 -0.068 0.000 1.108 40 D HN 0.651 nan 8.370 nan 0.000 0.421 41 K N -0.374 119.974 120.400 -0.088 0.000 2.305 41 K HA 0.114 4.434 4.320 0.000 0.000 0.199 41 K C 0.727 177.305 176.600 -0.037 0.000 1.047 41 K CA 0.613 56.865 56.287 -0.058 0.000 0.976 41 K CB 0.471 32.928 32.500 -0.071 0.000 0.765 41 K HN 0.063 nan 8.250 nan 0.000 0.474 42 V N 1.992 121.887 119.914 -0.033 0.000 3.134 42 V HA 0.375 4.495 4.120 0.000 0.000 0.313 42 V C 0.140 176.203 176.094 -0.051 0.000 1.069 42 V CA -0.619 61.656 62.300 -0.042 0.000 1.048 42 V CB 1.365 33.167 31.823 -0.036 0.000 1.119 42 V HN 0.193 nan 8.190 nan 0.000 0.461 43 I N -0.747 119.793 120.570 -0.051 0.000 2.771 43 I HA 0.869 5.039 4.170 0.000 0.000 0.291 43 I C -0.769 175.352 176.117 0.006 0.000 1.527 43 I CA -0.744 60.537 61.300 -0.032 0.000 1.024 43 I CB 1.664 39.660 38.000 -0.007 0.000 1.388 43 I HN 0.838 nan 8.210 nan 0.000 0.447 44 A N 2.760 125.616 122.820 0.060 0.000 2.566 44 A HA 0.970 5.290 4.320 0.000 0.000 0.290 44 A C -0.786 177.008 177.584 0.350 0.000 1.071 44 A CA -0.052 52.119 52.037 0.225 0.000 0.658 44 A CB 1.156 20.373 19.000 0.362 0.000 1.285 44 A HN 1.327 nan 8.150 nan 0.000 0.427 45 G N -1.382 107.592 108.800 0.289 0.000 3.257 45 G HA2 1.024 4.984 3.960 0.000 0.000 0.205 45 G HA3 1.024 4.984 3.960 0.000 0.000 0.205 45 G C -0.725 174.188 174.900 0.022 0.000 1.234 45 G CA -0.046 45.028 45.100 -0.044 0.000 0.918 45 G HN 2.026 nan 8.290 nan 0.000 0.602 46 F N -3.812 116.122 119.950 -0.027 0.000 2.985 46 F HA 0.637 5.164 4.527 0.000 0.000 0.332 46 F C -0.567 175.192 175.800 -0.069 0.000 1.126 46 F CA -1.263 56.669 58.000 -0.113 0.000 0.884 46 F CB 1.086 39.890 39.000 -0.326 0.000 1.361 46 F HN 0.907 nan 8.300 nan 0.000 0.450 47 A N 1.304 124.248 122.820 0.207 0.000 3.047 47 A HA 0.879 5.199 4.320 0.000 0.000 0.337 47 A C 0.146 177.816 177.584 0.142 0.000 1.143 47 A CA 0.185 52.296 52.037 0.124 0.000 0.905 47 A CB -0.394 18.638 19.000 0.054 0.000 1.088 47 A HN 2.329 nan 8.150 nan 0.000 0.488 48 G N -0.578 108.356 108.800 0.224 0.000 2.344 48 G HA2 0.506 4.466 3.960 0.000 0.000 0.282 48 G HA3 0.506 4.466 3.960 0.000 0.000 0.282 48 G C 0.263 175.224 174.900 0.103 0.000 1.281 48 G CA 0.161 45.335 45.100 0.124 0.000 0.877 48 G HN 1.482 nan 8.290 nan 0.000 0.494 49 G N 0.137 108.942 108.800 0.009 0.000 2.721 49 G HA2 0.289 4.249 3.960 0.000 0.000 0.291 49 G HA3 0.289 4.249 3.960 0.000 0.000 0.291 49 G C 1.311 176.174 174.900 -0.062 0.000 0.451 49 G CA 1.234 46.318 45.100 -0.026 0.000 1.150 49 G HN 1.366 nan 8.290 nan 0.000 0.217 50 T N 2.197 116.780 114.554 0.048 0.000 2.755 50 T HA -0.203 4.147 4.350 0.000 0.000 0.266 50 T C 2.259 176.943 174.700 -0.026 0.000 1.041 50 T CA 2.406 64.567 62.100 0.102 0.000 1.147 50 T CB -0.007 68.915 68.868 0.089 0.000 0.847 50 T HN 0.999 nan 8.240 nan 0.000 0.478 51 A N -0.556 122.238 122.820 -0.044 0.000 2.548 51 A HA 0.255 4.575 4.320 0.000 0.000 0.236 51 A C 1.655 179.240 177.584 0.002 0.000 1.246 51 A CA 0.084 52.145 52.037 0.040 0.000 0.993 51 A CB 0.306 19.339 19.000 0.055 0.000 1.209 51 A HN 0.228 nan 8.150 nan 0.000 0.570 52 D N 0.775 121.113 120.400 -0.103 0.000 2.224 52 D HA 0.021 4.661 4.640 0.000 0.000 0.205 52 D C 1.813 177.938 176.300 -0.291 0.000 0.965 52 D CA 1.353 55.270 54.000 -0.138 0.000 0.852 52 D CB 0.134 40.875 40.800 -0.098 0.000 0.947 52 D HN 0.378 nan 8.370 nan 0.000 0.494 53 A N -0.823 121.725 122.820 -0.453 0.000 2.169 53 A HA -0.011 4.309 4.320 0.000 0.000 0.212 53 A C 1.754 178.907 177.584 -0.718 0.000 1.153 53 A CA 0.178 51.705 52.037 -0.850 0.000 0.756 53 A CB -0.571 17.428 19.000 -1.669 0.000 0.813 53 A HN 0.299 nan 8.150 nan 0.000 0.471 54 F N 0.673 120.338 119.950 -0.475 0.000 2.387 54 F HA 0.055 4.582 4.527 0.000 0.000 0.294 54 F C 1.545 177.266 175.800 -0.131 0.000 1.093 54 F CA 1.658 59.537 58.000 -0.203 0.000 1.420 54 F CB -0.138 38.793 39.000 -0.116 0.000 1.086 54 F HN 0.087 nan 8.300 nan 0.000 0.531 55 T N 1.506 115.891 114.554 -0.281 0.000 3.361 55 T HA 0.113 4.463 4.350 0.000 0.000 0.251 55 T C 1.439 175.927 174.700 -0.354 0.000 1.131 55 T CA 0.689 62.602 62.100 -0.311 0.000 1.001 55 T CB -0.178 68.598 68.868 -0.155 0.000 1.003 55 T HN 0.308 nan 8.240 nan 0.000 0.558 56 L N -2.142 118.845 121.223 -0.393 0.000 2.860 56 L HA 0.396 4.736 4.340 0.000 0.000 0.251 56 L C 1.502 178.266 176.870 -0.176 0.000 1.041 56 L CA 0.052 54.654 54.840 -0.397 0.000 0.985 56 L CB 0.242 41.927 42.059 -0.623 0.000 1.656 56 L HN 0.249 nan 8.230 nan 0.000 0.526 57 F N 1.143 120.881 119.950 -0.353 0.000 2.037 57 F HA -0.230 4.297 4.527 0.000 0.000 0.291 57 F C 2.556 178.194 175.800 -0.270 0.000 1.137 57 F CA 1.456 59.316 58.000 -0.234 0.000 1.178 57 F CB 0.080 38.992 39.000 -0.147 0.000 0.995 57 F HN 0.119 nan 8.300 nan 0.000 0.472 58 E N 1.412 121.435 120.200 -0.295 0.000 2.149 58 E HA -0.328 4.022 4.350 0.000 0.000 0.215 58 E C 1.266 177.752 176.600 -0.189 0.000 1.055 58 E CA 1.140 57.298 56.400 -0.403 0.000 0.870 58 E CB -0.769 28.355 29.700 -0.961 0.000 0.764 58 E HN 0.346 nan 8.360 nan 0.000 0.463 59 L N 1.391 122.499 121.223 -0.192 0.000 3.825 59 L HA -0.144 4.196 4.340 0.000 0.000 0.314 59 L C -0.462 176.475 176.870 0.110 0.000 1.349 59 L CA 0.716 55.517 54.840 -0.065 0.000 1.174 59 L CB -1.200 40.793 42.059 -0.109 0.000 1.523 59 L HN 0.401 nan 8.230 nan 0.000 0.401 60 F N 1.643 121.528 119.950 -0.109 0.000 2.310 60 F HA -0.249 4.278 4.527 0.000 0.000 0.483 60 F C 0.244 175.980 175.800 -0.107 0.000 1.229 60 F CA 0.034 57.975 58.000 -0.099 0.000 1.544 60 F CB -0.241 38.703 39.000 -0.093 0.000 2.399 60 F HN 0.514 nan 8.300 nan 0.000 0.745 61 E N 2.041 122.097 120.200 -0.240 0.000 3.161 61 E HA 0.247 4.597 4.350 0.000 0.000 0.197 61 E C 1.498 178.016 176.600 -0.137 0.000 1.204 61 E CA -0.201 56.048 56.400 -0.252 0.000 1.180 61 E CB -0.206 29.413 29.700 -0.135 0.000 2.346 61 E HN 0.420 nan 8.360 nan 0.000 0.537 62 R N 1.556 122.059 120.500 0.005 0.000 2.293 62 R HA -0.001 4.339 4.340 0.000 0.000 0.219 62 R C 1.622 178.014 176.300 0.153 0.000 1.091 62 R CA 0.622 56.797 56.100 0.124 0.000 1.004 62 R CB -0.000 30.338 30.300 0.063 0.000 0.865 62 R HN 0.084 nan 8.270 nan 0.000 0.469 63 K N 0.706 121.096 120.400 -0.018 0.000 1.986 63 K HA -0.044 4.276 4.320 0.000 0.000 0.215 63 K C 0.768 177.279 176.600 -0.149 0.000 1.033 63 K CA 0.046 56.328 56.287 -0.008 0.000 0.962 63 K CB -0.953 31.629 32.500 0.137 0.000 0.755 63 K HN -0.055 nan 8.250 nan 0.000 0.444 64 L N 2.752 123.505 121.223 -0.783 0.000 3.869 64 L HA -0.254 4.086 4.340 0.000 0.000 0.545 64 L C 0.480 177.251 176.870 -0.165 0.000 0.998 64 L CA 1.008 55.335 54.840 -0.856 0.000 0.957 64 L CB -1.327 39.614 42.059 -1.863 0.000 0.746 64 L HN 0.284 nan 8.230 nan 0.000 0.820 65 E N 2.308 122.596 120.200 0.145 0.000 2.961 65 E HA 0.668 5.018 4.350 0.000 0.000 0.254 65 E C 0.987 177.670 176.600 0.137 0.000 1.192 65 E CA -0.624 55.861 56.400 0.143 0.000 1.069 65 E CB 0.367 30.148 29.700 0.135 0.000 1.338 65 E HN 0.365 nan 8.360 nan 0.000 0.596 66 M N -0.920 118.761 119.600 0.135 0.000 7.319 66 M HA -0.273 4.207 4.480 0.000 0.000 0.271 66 M C -0.005 176.469 176.300 0.291 0.000 0.480 66 M CA 2.067 57.458 55.300 0.152 0.000 1.311 66 M CB -1.669 30.990 32.600 0.099 0.000 0.421 66 M HN 0.679 nan 8.290 nan 0.000 0.369 67 H N -1.199 117.892 119.070 0.034 0.000 2.960 67 H HA 0.599 5.155 4.556 0.000 0.000 0.338 67 H C -0.678 174.659 175.328 0.015 0.000 1.261 67 H CA -0.535 55.531 56.048 0.031 0.000 1.136 67 H CB 0.858 30.617 29.762 -0.005 0.000 1.875 67 H HN 0.474 nan 8.280 nan 0.000 0.550 68 Q N -0.581 119.257 119.800 0.063 0.000 2.714 68 Q HA 0.068 4.408 4.340 0.000 0.000 0.269 68 Q C 0.445 176.349 176.000 -0.160 0.000 1.189 68 Q CA 1.108 56.922 55.803 0.019 0.000 1.039 68 Q CB 0.334 29.065 28.738 -0.011 0.000 1.339 68 Q HN 0.857 nan 8.270 nan 0.000 0.537 69 G N -1.834 106.870 108.800 -0.159 0.000 2.478 69 G HA2 0.174 4.134 3.960 0.000 0.000 0.211 69 G HA3 0.174 4.134 3.960 0.000 0.000 0.211 69 G C -0.116 174.770 174.900 -0.024 0.000 1.726 69 G CA 0.805 45.863 45.100 -0.069 0.000 0.725 69 G HN 0.964 nan 8.290 nan 0.000 0.654 70 H N -1.418 117.660 119.070 0.015 0.000 1.453 70 H HA -0.216 4.340 4.556 0.000 0.000 0.090 70 H C 1.674 177.030 175.328 0.046 0.000 0.625 70 H CA 0.155 56.221 56.048 0.031 0.000 1.901 70 H CB -1.317 28.465 29.762 0.033 0.000 2.257 70 H HN 0.224 nan 8.280 nan 0.000 0.961 71 L N 1.608 122.952 121.223 0.202 0.000 1.913 71 L HA 0.018 4.358 4.340 0.000 0.000 0.217 71 L C 1.374 178.300 176.870 0.093 0.000 1.086 71 L CA 1.614 56.525 54.840 0.118 0.000 0.772 71 L CB -0.673 41.439 42.059 0.089 0.000 0.887 71 L HN 0.334 nan 8.230 nan 0.000 0.432 72 V N 0.907 120.858 119.914 0.063 0.000 3.032 72 V HA -0.112 4.008 4.120 0.000 0.000 0.307 72 V C 1.588 177.721 176.094 0.065 0.000 1.097 72 V CA 0.911 63.239 62.300 0.046 0.000 1.191 72 V CB 0.430 32.265 31.823 0.020 0.000 0.964 72 V HN 0.657 nan 8.190 nan 0.000 0.494 73 K N 1.429 121.862 120.400 0.056 0.000 3.539 73 K HA -0.277 4.043 4.320 0.000 0.000 0.283 73 K C 0.661 177.369 176.600 0.180 0.000 1.072 73 K CA 1.615 57.946 56.287 0.074 0.000 1.092 73 K CB -0.886 31.673 32.500 0.099 0.000 1.433 73 K HN 1.041 nan 8.250 nan 0.000 0.429 74 A N -0.650 122.272 122.820 0.171 0.000 3.201 74 A HA 0.695 5.015 4.320 0.000 0.000 0.312 74 A C 0.359 178.033 177.584 0.150 0.000 1.011 74 A CA 0.761 52.913 52.037 0.190 0.000 0.987 74 A CB 0.750 19.842 19.000 0.152 0.000 1.060 74 A HN 0.775 nan 8.150 nan 0.000 0.505 75 A N -1.179 121.724 122.820 0.139 0.000 3.562 75 A HA 0.005 4.325 4.320 0.000 0.000 0.158 75 A C 1.282 178.935 177.584 0.115 0.000 1.299 75 A CA 0.771 52.889 52.037 0.134 0.000 1.191 75 A CB -1.078 17.993 19.000 0.118 0.000 0.843 75 A HN 0.787 nan 8.150 nan 0.000 0.402 76 V N 1.665 121.629 119.914 0.084 0.000 2.287 76 V HA -0.205 3.915 4.120 0.000 0.000 0.248 76 V C 1.915 178.042 176.094 0.055 0.000 1.053 76 V CA 2.576 64.912 62.300 0.060 0.000 1.027 76 V CB -0.756 31.091 31.823 0.040 0.000 0.646 76 V HN 0.652 nan 8.190 nan 0.000 0.447 77 E N -0.854 119.374 120.200 0.047 0.000 2.485 77 E HA -0.025 4.325 4.350 0.000 0.000 0.194 77 E C 1.398 178.021 176.600 0.039 0.000 1.098 77 E CA 0.229 56.638 56.400 0.016 0.000 0.878 77 E CB 0.287 29.968 29.700 -0.031 0.000 0.939 77 E HN 0.444 nan 8.360 nan 0.000 0.503 78 L N -1.244 120.038 121.223 0.098 0.000 2.688 78 L HA 0.311 4.651 4.340 0.000 0.000 0.216 78 L C 1.904 178.934 176.870 0.267 0.000 1.036 78 L CA 0.855 55.786 54.840 0.153 0.000 0.906 78 L CB -0.391 41.764 42.059 0.159 0.000 1.501 78 L HN -0.046 nan 8.230 nan 0.000 0.489 79 A N 1.032 123.995 122.820 0.238 0.000 1.986 79 A HA -0.257 4.063 4.320 0.000 0.000 0.220 79 A C 2.126 179.776 177.584 0.110 0.000 1.171 79 A CA 2.445 54.618 52.037 0.227 0.000 0.640 79 A CB -0.566 18.500 19.000 0.110 0.000 0.811 79 A HN 0.658 nan 8.150 nan 0.000 0.451 80 K N -1.559 118.895 120.400 0.091 0.000 2.190 80 K HA 0.026 4.346 4.320 0.000 0.000 0.202 80 K C 1.463 178.113 176.600 0.082 0.000 1.045 80 K CA 0.685 56.996 56.287 0.040 0.000 0.976 80 K CB -0.484 32.025 32.500 0.015 0.000 0.849 80 K HN 0.240 nan 8.250 nan 0.000 0.468 81 D N 0.716 121.176 120.400 0.099 0.000 2.417 81 D HA -0.185 4.455 4.640 0.000 0.000 0.225 81 D C -0.535 175.868 176.300 0.170 0.000 0.983 81 D CA 0.580 54.633 54.000 0.088 0.000 0.949 81 D CB 0.106 40.934 40.800 0.046 0.000 0.879 81 D HN 0.390 nan 8.370 nan 0.000 0.520 82 W N 2.239 123.527 121.300 -0.020 0.000 2.149 82 W HA 0.386 5.046 4.660 0.000 0.000 0.291 82 W C -1.038 175.470 176.519 -0.018 0.000 0.875 82 W CA -1.112 56.221 57.345 -0.019 0.000 1.885 82 W CB -0.359 29.092 29.460 -0.015 0.000 2.062 82 W HN -0.292 nan 8.180 nan 0.000 0.391 83 R N 2.297 122.872 120.500 0.125 0.000 2.548 83 R HA 0.202 4.542 4.340 0.000 0.000 0.280 83 R C 0.250 176.561 176.300 0.020 0.000 1.061 83 R CA -0.574 55.519 56.100 -0.012 0.000 0.915 83 R CB 1.451 31.721 30.300 -0.050 0.000 1.210 83 R HN 0.226 nan 8.270 nan 0.000 0.442 84 T N 2.641 117.194 114.554 -0.001 0.000 3.453 84 T HA -0.202 4.148 4.350 0.000 0.000 0.390 84 T C -0.305 174.411 174.700 0.026 0.000 0.768 84 T CA 1.906 64.011 62.100 0.009 0.000 1.922 84 T CB -1.407 67.455 68.868 -0.010 0.000 1.745 84 T HN 0.687 nan 8.240 nan 0.000 0.649 85 D N -0.720 119.712 120.400 0.052 0.000 2.527 85 D HA 0.372 5.012 4.640 0.000 0.000 0.242 85 D C 0.281 176.612 176.300 0.052 0.000 1.285 85 D CA -0.964 53.063 54.000 0.045 0.000 0.886 85 D CB 0.430 41.254 40.800 0.040 0.000 1.402 85 D HN 0.061 nan 8.370 nan 0.000 0.528 86 R N 1.386 121.911 120.500 0.042 0.000 4.000 86 R HA -0.214 4.126 4.340 0.000 0.000 0.348 86 R C -0.436 175.891 176.300 0.046 0.000 1.204 86 R CA 2.226 58.347 56.100 0.035 0.000 0.987 86 R CB -1.681 28.631 30.300 0.019 0.000 1.446 86 R HN 0.740 nan 8.270 nan 0.000 0.555 87 M N -1.444 118.209 119.600 0.090 0.000 3.488 87 M HA 0.234 4.714 4.480 0.000 0.000 0.383 87 M C -0.663 175.798 176.300 0.270 0.000 1.561 87 M CA -0.655 54.730 55.300 0.142 0.000 0.689 87 M CB 0.532 33.184 32.600 0.087 0.000 2.826 87 M HN 0.051 nan 8.290 nan 0.000 0.463 88 L N -0.983 120.343 121.223 0.172 0.000 2.293 88 L HA 0.756 5.096 4.340 0.000 0.000 0.264 88 L C 1.592 178.529 176.870 0.111 0.000 1.029 88 L CA -1.166 53.743 54.840 0.116 0.000 0.897 88 L CB 0.580 42.669 42.059 0.050 0.000 1.497 88 L HN 0.617 nan 8.230 nan 0.000 0.495 89 R N -0.091 120.431 120.500 0.037 0.000 2.327 89 R HA -0.307 4.033 4.340 0.000 0.000 0.239 89 R C 1.536 177.875 176.300 0.065 0.000 1.085 89 R CA 2.360 58.477 56.100 0.028 0.000 0.890 89 R CB -1.656 28.645 30.300 0.002 0.000 0.983 89 R HN 0.697 nan 8.270 nan 0.000 0.419 90 K N 0.678 121.111 120.400 0.056 0.000 2.189 90 K HA -0.129 4.191 4.320 0.000 0.000 0.207 90 K C 2.159 178.802 176.600 0.072 0.000 1.046 90 K CA 1.297 57.615 56.287 0.053 0.000 0.928 90 K CB -0.428 32.097 32.500 0.041 0.000 0.720 90 K HN 0.295 nan 8.250 nan 0.000 0.458 91 L N 1.392 122.685 121.223 0.116 0.000 1.955 91 L HA -0.176 4.164 4.340 0.000 0.000 0.213 91 L C 0.089 177.039 176.870 0.134 0.000 1.072 91 L CA 1.471 56.387 54.840 0.127 0.000 0.755 91 L CB -1.061 41.140 42.059 0.237 0.000 0.888 91 L HN 0.349 nan 8.230 nan 0.000 0.432 92 E N -0.350 119.986 120.200 0.226 0.000 4.005 92 E HA -0.123 4.227 4.350 0.000 0.000 0.367 92 E C -0.685 176.005 176.600 0.150 0.000 1.259 92 E CA 0.961 57.476 56.400 0.192 0.000 1.228 92 E CB -0.663 29.094 29.700 0.095 0.000 0.621 92 E HN 0.567 nan 8.360 nan 0.000 0.354 93 A N 4.811 127.757 122.820 0.210 0.000 1.897 93 A HA 0.349 4.669 4.320 0.000 0.000 0.285 93 A C -0.973 176.695 177.584 0.140 0.000 1.261 93 A CA -0.615 51.479 52.037 0.094 0.000 0.936 93 A CB -0.126 18.829 19.000 -0.075 0.000 1.240 93 A HN 0.362 nan 8.150 nan 0.000 0.434 94 L N 3.345 124.657 121.223 0.150 0.000 2.874 94 L HA 0.077 4.417 4.340 0.000 0.000 0.270 94 L C 1.090 178.036 176.870 0.127 0.000 1.404 94 L CA 0.736 55.667 54.840 0.152 0.000 1.192 94 L CB -1.328 40.786 42.059 0.093 0.000 1.415 94 L HN 0.669 nan 8.230 nan 0.000 0.443 95 L N -0.664 120.619 121.223 0.099 0.000 2.482 95 L HA 0.614 4.954 4.340 0.000 0.000 0.273 95 L C 0.569 177.540 176.870 0.168 0.000 1.228 95 L CA -0.220 54.664 54.840 0.074 0.000 0.827 95 L CB 0.241 42.235 42.059 -0.108 0.000 1.099 95 L HN 0.380 nan 8.230 nan 0.000 0.494 96 A N 1.982 124.945 122.820 0.238 0.000 2.392 96 A HA 0.966 5.286 4.320 0.000 0.000 0.283 96 A C -0.466 177.298 177.584 0.299 0.000 1.197 96 A CA -0.709 51.455 52.037 0.213 0.000 0.895 96 A CB 1.868 20.956 19.000 0.148 0.000 1.400 96 A HN 0.701 nan 8.150 nan 0.000 0.461 97 V N -1.726 118.302 119.914 0.190 0.000 2.885 97 V HA 0.572 4.692 4.120 0.000 0.000 0.254 97 V C -0.626 175.507 176.094 0.066 0.000 1.772 97 V CA -0.007 62.374 62.300 0.135 0.000 0.915 97 V CB 1.199 33.103 31.823 0.135 0.000 1.342 97 V HN 2.263 nan 8.190 nan 0.000 0.459 98 A N 3.066 125.899 122.820 0.021 0.000 2.586 98 A HA 1.039 5.359 4.320 0.000 0.000 0.290 98 A C -1.982 175.574 177.584 -0.046 0.000 1.086 98 A CA 0.152 52.186 52.037 -0.005 0.000 0.665 98 A CB 2.182 21.195 19.000 0.023 0.000 1.279 98 A HN 1.410 nan 8.150 nan 0.000 0.423 99 D N -1.236 119.116 120.400 -0.079 0.000 2.713 99 D HA 0.292 4.932 4.640 0.000 0.000 0.306 99 D C -0.107 176.142 176.300 -0.084 0.000 1.299 99 D CA -0.111 53.822 54.000 -0.111 0.000 0.823 99 D CB -0.221 40.420 40.800 -0.265 0.000 1.353 99 D HN 0.425 nan 8.370 nan 0.000 0.447 100 E N -0.879 119.277 120.200 -0.072 0.000 2.505 100 E HA 0.002 4.352 4.350 0.000 0.000 0.208 100 E C 0.477 176.914 176.600 -0.273 0.000 1.148 100 E CA 1.251 57.580 56.400 -0.119 0.000 0.926 100 E CB -0.668 28.984 29.700 -0.080 0.000 0.873 100 E HN 0.477 nan 8.360 nan 0.000 0.595 101 T N -2.387 112.051 114.554 -0.194 0.000 3.333 101 T HA 0.518 4.868 4.350 0.000 0.000 0.289 101 T C -0.353 174.310 174.700 -0.061 0.000 0.866 101 T CA 0.122 62.140 62.100 -0.135 0.000 0.872 101 T CB 0.761 69.617 68.868 -0.019 0.000 1.227 101 T HN 0.352 nan 8.240 nan 0.000 0.676 102 A N 0.518 123.297 122.820 -0.069 0.000 2.605 102 A HA 0.753 5.073 4.320 0.000 0.000 0.294 102 A C -1.314 176.268 177.584 -0.003 0.000 1.062 102 A CA -0.533 51.497 52.037 -0.013 0.000 0.682 102 A CB 1.362 20.375 19.000 0.022 0.000 1.278 102 A HN 0.023 nan 8.150 nan 0.000 0.410 103 S N 0.859 116.573 115.700 0.024 0.000 2.659 103 S HA 0.717 5.187 4.470 0.000 0.000 0.312 103 S C -0.255 174.370 174.600 0.041 0.000 1.114 103 S CA -0.448 57.772 58.200 0.033 0.000 1.063 103 S CB 0.426 63.649 63.200 0.039 0.000 0.996 103 S HN 0.967 nan 8.310 nan 0.000 0.478 104 L N 1.640 122.894 121.223 0.051 0.000 2.205 104 L HA 0.852 5.192 4.340 0.000 0.000 0.242 104 L C -0.894 176.022 176.870 0.076 0.000 1.115 104 L CA -1.370 53.507 54.840 0.062 0.000 0.987 104 L CB 1.210 43.310 42.059 0.070 0.000 1.568 104 L HN 0.630 nan 8.230 nan 0.000 0.450 105 I N -1.152 119.470 120.570 0.086 0.000 2.918 105 I HA 0.638 4.808 4.170 0.000 0.000 0.301 105 I C -1.884 174.308 176.117 0.124 0.000 1.312 105 I CA -0.704 60.657 61.300 0.102 0.000 1.007 105 I CB 2.656 40.701 38.000 0.076 0.000 1.281 105 I HN 0.569 nan 8.210 nan 0.000 0.440 106 I N 3.204 123.875 120.570 0.168 0.000 2.569 106 I HA 0.546 4.716 4.170 0.000 0.000 0.296 106 I C -0.548 175.724 176.117 0.258 0.000 1.028 106 I CA -0.537 60.900 61.300 0.229 0.000 1.082 106 I CB 2.430 40.614 38.000 0.306 0.000 1.264 106 I HN 0.609 nan 8.210 nan 0.000 0.429 107 T N 2.749 117.398 114.554 0.157 0.000 2.887 107 T HA 0.279 4.629 4.350 0.000 0.000 0.288 107 T C 0.979 175.330 174.700 -0.580 0.000 1.021 107 T CA -0.532 61.540 62.100 -0.048 0.000 1.000 107 T CB 1.887 70.706 68.868 -0.081 0.000 1.034 107 T HN 0.846 nan 8.240 nan 0.000 0.467 108 G N 1.020 109.301 108.800 -0.866 0.000 2.509 108 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 108 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 108 G C 0.972 175.335 174.900 -0.895 0.000 1.124 108 G CA 0.229 44.394 45.100 -1.558 0.000 0.776 108 G HN 0.588 nan 8.290 nan 0.000 0.547 109 N N 0.361 118.765 118.700 -0.493 0.000 2.313 109 N HA 0.307 5.047 4.740 0.000 0.000 0.207 109 N C 1.135 176.489 175.510 -0.260 0.000 1.141 109 N CA 0.635 53.500 53.050 -0.308 0.000 0.830 109 N CB 0.228 38.603 38.487 -0.188 0.000 1.008 109 N HN 0.254 nan 8.380 nan 0.000 0.481 110 G N 1.641 110.240 108.800 -0.335 0.000 2.333 110 G HA2 -0.256 3.704 3.960 0.000 0.000 0.296 110 G HA3 -0.256 3.704 3.960 0.000 0.000 0.296 110 G C -0.992 173.851 174.900 -0.095 0.000 1.059 110 G CA 0.427 45.416 45.100 -0.184 0.000 1.050 110 G HN 0.591 nan 8.290 nan 0.000 0.508 111 D N -1.453 118.900 120.400 -0.079 0.000 2.936 111 D HA 0.571 5.212 4.640 0.000 0.000 0.238 111 D C -0.209 176.096 176.300 0.008 0.000 1.248 111 D CA -0.966 53.015 54.000 -0.031 0.000 0.903 111 D CB 2.212 42.988 40.800 -0.040 0.000 1.544 111 D HN 0.211 nan 8.370 nan 0.000 0.543 112 V N 1.919 121.851 119.914 0.030 0.000 2.713 112 V HA 0.744 4.864 4.120 0.000 0.000 0.307 112 V C -0.323 175.796 176.094 0.043 0.000 1.052 112 V CA -0.560 61.773 62.300 0.055 0.000 0.967 112 V CB 1.849 33.713 31.823 0.068 0.000 1.019 112 V HN 0.673 nan 8.190 nan 0.000 0.459 113 V N 3.444 123.389 119.914 0.051 0.000 2.851 113 V HA 0.469 4.589 4.120 0.000 0.000 0.307 113 V C -0.773 175.347 176.094 0.044 0.000 1.129 113 V CA -0.694 61.630 62.300 0.040 0.000 0.932 113 V CB 1.761 33.603 31.823 0.032 0.000 1.024 113 V HN 0.903 nan 8.190 nan 0.000 0.426 114 Q N 4.572 124.394 119.800 0.037 0.000 2.558 114 Q HA 0.431 4.771 4.340 0.000 0.000 0.252 114 Q C -2.645 173.372 176.000 0.029 0.000 1.015 114 Q CA -1.736 54.089 55.803 0.037 0.000 0.720 114 Q CB 2.210 30.971 28.738 0.039 0.000 1.215 114 Q HN 0.532 nan 8.270 nan 0.000 0.500 115 P HA -0.022 nan 4.420 nan 0.000 0.245 115 P C -0.892 176.421 177.300 0.021 0.000 1.670 115 P CA -0.002 63.111 63.100 0.021 0.000 1.146 115 P CB -0.114 31.597 31.700 0.019 0.000 1.954 116 E N 2.502 122.715 120.200 0.021 0.000 3.661 116 E HA -0.236 4.114 4.350 0.000 0.000 0.262 116 E C 0.929 177.541 176.600 0.019 0.000 0.817 116 E CA 1.181 57.593 56.400 0.021 0.000 0.977 116 E CB -0.818 28.893 29.700 0.018 0.000 0.854 116 E HN 0.511 nan 8.360 nan 0.000 0.566 117 N N 1.727 120.440 118.700 0.022 0.000 2.480 117 N HA -0.146 4.594 4.740 0.000 0.000 0.146 117 N C -0.959 174.566 175.510 0.024 0.000 1.658 117 N CA 0.460 53.523 53.050 0.020 0.000 3.267 117 N CB -0.278 38.219 38.487 0.017 0.000 1.500 117 N HN 0.305 nan 8.380 nan 0.000 1.125 118 D N 0.319 120.735 120.400 0.026 0.000 2.911 118 D HA -0.192 4.448 4.640 0.000 0.000 0.227 118 D C -0.634 175.682 176.300 0.027 0.000 1.164 118 D CA 0.918 54.936 54.000 0.031 0.000 0.782 118 D CB -1.008 39.816 40.800 0.040 0.000 1.094 118 D HN 0.413 nan 8.370 nan 0.000 0.425 119 L N 0.377 121.612 121.223 0.021 0.000 2.257 119 L HA 0.557 4.897 4.340 0.000 0.000 0.290 119 L C -0.689 176.190 176.870 0.014 0.000 1.044 119 L CA -0.436 54.413 54.840 0.015 0.000 0.810 119 L CB 0.796 42.862 42.059 0.012 0.000 1.193 119 L HN -0.006 nan 8.230 nan 0.000 0.425 120 I N 4.952 125.529 120.570 0.012 0.000 2.582 120 I HA 0.800 4.970 4.170 0.000 0.000 0.292 120 I C -0.613 175.503 176.117 -0.002 0.000 1.066 120 I CA -0.324 60.982 61.300 0.010 0.000 1.053 120 I CB 2.209 40.223 38.000 0.023 0.000 1.241 120 I HN 0.711 nan 8.210 nan 0.000 0.421 121 A N 6.859 129.672 122.820 -0.011 0.000 2.604 121 A HA 0.685 5.005 4.320 0.000 0.000 0.285 121 A C -0.886 176.672 177.584 -0.043 0.000 1.095 121 A CA -0.430 51.589 52.037 -0.031 0.000 0.842 121 A CB 0.527 19.505 19.000 -0.037 0.000 1.385 121 A HN 0.569 nan 8.150 nan 0.000 0.404 122 I N -0.280 120.266 120.570 -0.039 0.000 3.474 122 I HA 0.992 5.162 4.170 0.000 0.000 0.294 122 I C 0.474 176.552 176.117 -0.066 0.000 1.185 122 I CA -0.156 61.118 61.300 -0.044 0.000 1.003 122 I CB 0.702 38.697 38.000 -0.009 0.000 1.327 122 I HN 2.112 nan 8.210 nan 0.000 0.541 123 G N 1.745 110.505 108.800 -0.065 0.000 2.705 123 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 123 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 123 G C 0.494 175.317 174.900 -0.129 0.000 1.285 123 G CA 0.588 45.644 45.100 -0.075 0.000 0.800 123 G HN 1.709 nan 8.290 nan 0.000 0.611 124 S N 0.027 115.647 115.700 -0.135 0.000 2.451 124 S HA -0.284 4.186 4.470 0.000 0.000 0.272 124 S C 2.610 177.042 174.600 -0.280 0.000 1.136 124 S CA 2.848 60.937 58.200 -0.186 0.000 1.209 124 S CB -1.005 62.105 63.200 -0.151 0.000 1.130 124 S HN 2.417 nan 8.310 nan 0.000 0.440 125 G N 0.848 109.522 108.800 -0.210 0.000 2.511 125 G HA2 0.311 4.271 3.960 0.000 0.000 0.217 125 G HA3 0.311 4.271 3.960 0.000 0.000 0.217 125 G C 1.441 176.132 174.900 -0.349 0.000 1.133 125 G CA 0.574 45.498 45.100 -0.294 0.000 0.792 125 G HN 0.806 nan 8.290 nan 0.000 0.539 126 G N 1.809 110.467 108.800 -0.238 0.000 2.596 126 G HA2 -0.244 3.716 3.960 0.000 0.000 0.223 126 G HA3 -0.244 3.716 3.960 0.000 0.000 0.223 126 G C -0.011 174.785 174.900 -0.174 0.000 1.120 126 G CA 1.407 46.406 45.100 -0.170 0.000 0.752 126 G HN 0.443 nan 8.290 nan 0.000 0.596 127 P HA 0.001 nan 4.420 nan 0.000 0.218 127 P C 1.191 178.502 177.300 0.018 0.000 1.152 127 P CA 0.698 63.716 63.100 -0.137 0.000 0.826 127 P CB -0.054 31.565 31.700 -0.135 0.000 0.790 128 Y N 0.194 120.495 120.300 0.001 0.000 2.224 128 Y HA -0.041 4.509 4.550 0.000 0.000 0.289 128 Y C 2.456 178.355 175.900 -0.001 0.000 1.146 128 Y CA 0.198 58.300 58.100 0.003 0.000 1.182 128 Y CB -2.050 36.414 38.460 0.008 0.000 0.983 128 Y HN -0.094 nan 8.280 nan 0.000 0.524 129 A N 0.623 123.499 122.820 0.093 0.000 1.825 129 A HA -0.283 4.037 4.320 0.000 0.000 0.214 129 A C 2.228 179.833 177.584 0.035 0.000 1.206 129 A CA 1.824 53.887 52.037 0.043 0.000 0.609 129 A CB -1.186 17.808 19.000 -0.011 0.000 0.851 129 A HN 0.400 nan 8.150 nan 0.000 0.445 130 Q N 0.067 119.874 119.800 0.013 0.000 2.366 130 Q HA -0.192 4.148 4.340 0.000 0.000 0.214 130 Q C 1.641 177.659 176.000 0.031 0.000 0.994 130 Q CA 2.645 58.456 55.803 0.014 0.000 0.909 130 Q CB -0.504 28.235 28.738 0.002 0.000 0.918 130 Q HN 0.588 nan 8.270 nan 0.000 0.436 131 A N 0.125 122.977 122.820 0.054 0.000 1.861 131 A HA 0.271 4.591 4.320 0.000 0.000 0.212 131 A C 2.348 179.959 177.584 0.046 0.000 1.199 131 A CA 1.163 53.235 52.037 0.058 0.000 0.613 131 A CB -1.151 17.902 19.000 0.089 0.000 0.846 131 A HN 0.597 nan 8.150 nan 0.000 0.446 132 A N 0.116 122.968 122.820 0.053 0.000 1.933 132 A HA 0.177 4.497 4.320 0.000 0.000 0.218 132 A C 2.452 180.054 177.584 0.029 0.000 1.175 132 A CA 2.066 54.128 52.037 0.041 0.000 0.628 132 A CB -1.040 17.988 19.000 0.048 0.000 0.814 132 A HN 0.984 nan 8.150 nan 0.000 0.444 133 A N 0.023 122.859 122.820 0.026 0.000 1.842 133 A HA -0.225 4.095 4.320 0.000 0.000 0.217 133 A C 2.214 179.807 177.584 0.015 0.000 1.206 133 A CA 1.799 53.846 52.037 0.017 0.000 0.630 133 A CB -0.726 18.281 19.000 0.012 0.000 0.839 133 A HN 0.529 nan 8.150 nan 0.000 0.447 134 R N -0.922 119.588 120.500 0.016 0.000 2.143 134 R HA -0.259 4.081 4.340 0.000 0.000 0.239 134 R C 2.488 178.796 176.300 0.013 0.000 1.126 134 R CA 1.698 57.807 56.100 0.014 0.000 0.927 134 R CB -0.838 29.472 30.300 0.016 0.000 0.860 134 R HN 0.571 nan 8.270 nan 0.000 0.433 135 A N 0.919 123.749 122.820 0.017 0.000 1.985 135 A HA -0.237 4.083 4.320 0.000 0.000 0.223 135 A C 2.140 179.731 177.584 0.012 0.000 1.189 135 A CA 1.801 53.847 52.037 0.015 0.000 0.658 135 A CB -0.608 18.402 19.000 0.018 0.000 0.820 135 A HN 0.267 nan 8.150 nan 0.000 0.464 136 L N -2.470 118.760 121.223 0.012 0.000 2.187 136 L HA 0.046 4.386 4.340 0.000 0.000 0.197 136 L C 2.312 179.185 176.870 0.004 0.000 1.090 136 L CA 0.578 55.423 54.840 0.008 0.000 0.781 136 L CB -0.680 41.385 42.059 0.010 0.000 0.956 136 L HN 0.359 nan 8.230 nan 0.000 0.463 137 L N 0.633 121.858 121.223 0.004 0.000 2.283 137 L HA -0.253 4.087 4.340 0.000 0.000 0.217 137 L C 2.119 178.989 176.870 -0.000 0.000 1.104 137 L CA 1.791 56.631 54.840 -0.000 0.000 0.772 137 L CB -0.443 41.617 42.059 0.001 0.000 0.899 137 L HN 0.247 nan 8.230 nan 0.000 0.439 138 E N -1.608 118.594 120.200 0.003 0.000 2.364 138 E HA 0.060 4.410 4.350 0.000 0.000 0.196 138 E C 0.924 177.525 176.600 0.003 0.000 0.990 138 E CA 0.312 56.714 56.400 0.003 0.000 0.886 138 E CB 0.283 29.986 29.700 0.006 0.000 0.866 138 E HN 0.454 nan 8.360 nan 0.000 0.493 139 N N -0.353 118.349 118.700 0.003 0.000 2.241 139 N HA 0.135 4.875 4.740 0.000 0.000 0.238 139 N C -0.972 174.539 175.510 0.001 0.000 1.244 139 N CA 0.216 53.268 53.050 0.002 0.000 0.880 139 N CB 1.766 40.255 38.487 0.004 0.000 1.179 139 N HN -0.086 nan 8.380 nan 0.000 0.513 140 T N -0.668 113.886 114.554 -0.001 0.000 2.840 140 T HA 0.227 4.577 4.350 0.000 0.000 0.317 140 T C 0.591 175.287 174.700 -0.007 0.000 1.401 140 T CA -0.583 61.515 62.100 -0.002 0.000 1.028 140 T CB 2.805 71.673 68.868 -0.000 0.000 1.317 140 T HN -0.226 nan 8.240 nan 0.000 0.495 141 E N 0.633 120.828 120.200 -0.009 0.000 2.002 141 E HA 0.187 4.538 4.350 0.000 0.000 0.196 141 E C 0.502 177.091 176.600 -0.018 0.000 0.974 141 E CA 0.558 56.949 56.400 -0.015 0.000 0.853 141 E CB -0.646 29.046 29.700 -0.014 0.000 0.808 141 E HN 0.595 nan 8.360 nan 0.000 0.492 142 L N 0.175 121.389 121.223 -0.015 0.000 1.960 142 L HA -0.228 4.112 4.340 0.000 0.000 0.402 142 L C 0.456 177.311 176.870 -0.025 0.000 1.002 142 L CA 0.516 55.348 54.840 -0.014 0.000 1.135 142 L CB -1.608 40.447 42.059 -0.007 0.000 0.118 142 L HN 0.278 nan 8.230 nan 0.000 0.480 143 S N 0.444 116.131 115.700 -0.021 0.000 2.614 143 S HA 0.681 5.151 4.470 0.000 0.000 0.265 143 S C 1.256 175.840 174.600 -0.026 0.000 1.303 143 S CA -0.294 57.886 58.200 -0.033 0.000 1.000 143 S CB 1.511 64.710 63.200 -0.002 0.000 0.935 143 S HN 1.222 nan 8.310 nan 0.000 0.551 144 A N 1.261 124.058 122.820 -0.039 0.000 1.902 144 A HA -0.104 4.216 4.320 0.000 0.000 0.217 144 A C 2.186 179.766 177.584 -0.006 0.000 1.181 144 A CA 1.518 53.540 52.037 -0.025 0.000 0.623 144 A CB -0.858 18.122 19.000 -0.035 0.000 0.818 144 A HN 0.911 nan 8.150 nan 0.000 0.443 145 R N -0.464 120.038 120.500 0.004 0.000 2.303 145 R HA -0.127 4.213 4.340 0.000 0.000 0.225 145 R C 1.640 177.948 176.300 0.013 0.000 1.114 145 R CA 1.582 57.688 56.100 0.010 0.000 1.007 145 R CB -0.112 30.198 30.300 0.016 0.000 0.861 145 R HN 0.726 nan 8.270 nan 0.000 0.471 146 E N -0.686 119.519 120.200 0.008 0.000 2.447 146 E HA 0.025 4.375 4.350 0.000 0.000 0.204 146 E C 1.398 178.006 176.600 0.013 0.000 0.977 146 E CA -0.192 56.215 56.400 0.011 0.000 0.950 146 E CB 0.403 30.106 29.700 0.006 0.000 0.975 146 E HN 0.171 nan 8.360 nan 0.000 0.496 147 I N 1.203 121.776 120.570 0.006 0.000 2.185 147 I HA -0.096 4.074 4.170 0.000 0.000 0.235 147 I C 2.543 178.666 176.117 0.011 0.000 1.069 147 I CA 1.229 62.533 61.300 0.007 0.000 1.354 147 I CB -1.551 36.448 38.000 -0.001 0.000 1.093 147 I HN 0.084 nan 8.210 nan 0.000 0.411 148 A N 0.843 123.665 122.820 0.003 0.000 1.870 148 A HA -0.306 4.014 4.320 0.000 0.000 0.219 148 A C 2.268 179.856 177.584 0.007 0.000 1.224 148 A CA 2.486 54.518 52.037 -0.008 0.000 0.650 148 A CB -1.184 17.803 19.000 -0.020 0.000 0.836 148 A HN 0.502 nan 8.150 nan 0.000 0.454 149 E N -0.760 119.464 120.200 0.040 0.000 2.147 149 E HA -0.238 4.112 4.350 0.000 0.000 0.199 149 E C 2.079 178.759 176.600 0.133 0.000 1.005 149 E CA 1.810 58.286 56.400 0.126 0.000 0.810 149 E CB -0.124 29.654 29.700 0.130 0.000 0.736 149 E HN 0.627 nan 8.360 nan 0.000 0.460 150 K N -0.671 119.772 120.400 0.072 0.000 2.296 150 K HA 0.028 4.348 4.320 0.000 0.000 0.200 150 K C 1.801 178.435 176.600 0.056 0.000 1.048 150 K CA 0.722 57.047 56.287 0.064 0.000 0.966 150 K CB 0.234 32.759 32.500 0.041 0.000 0.754 150 K HN 0.055 nan 8.250 nan 0.000 0.466 151 A N 0.800 123.643 122.820 0.038 0.000 2.021 151 A HA 0.010 4.331 4.320 0.000 0.000 0.216 151 A C 1.911 179.501 177.584 0.009 0.000 1.163 151 A CA 0.491 52.543 52.037 0.025 0.000 0.676 151 A CB -0.239 18.767 19.000 0.011 0.000 0.818 151 A HN 0.196 nan 8.150 nan 0.000 0.453 152 L N -0.542 120.674 121.223 -0.011 0.000 2.005 152 L HA -0.148 4.192 4.340 0.000 0.000 0.207 152 L C 1.868 178.716 176.870 -0.037 0.000 1.072 152 L CA 1.777 56.562 54.840 -0.091 0.000 0.744 152 L CB -0.362 41.509 42.059 -0.313 0.000 0.895 152 L HN 0.301 nan 8.230 nan 0.000 0.433 153 D N 0.019 120.476 120.400 0.095 0.000 2.144 153 D HA -0.180 4.460 4.640 0.000 0.000 0.199 153 D C 2.225 178.528 176.300 0.005 0.000 0.984 153 D CA 1.260 55.291 54.000 0.052 0.000 0.834 153 D CB -0.021 40.896 40.800 0.196 0.000 0.955 153 D HN 0.369 nan 8.370 nan 0.000 0.465 154 I N 0.935 121.538 120.570 0.055 0.000 2.202 154 I HA -0.234 3.936 4.170 0.000 0.000 0.242 154 I C 2.428 178.585 176.117 0.067 0.000 1.091 154 I CA 0.982 62.324 61.300 0.070 0.000 1.368 154 I CB -0.251 37.788 38.000 0.065 0.000 1.058 154 I HN -0.080 nan 8.210 nan 0.000 0.410 155 A N 0.828 123.687 122.820 0.064 0.000 2.019 155 A HA -0.119 4.201 4.320 0.000 0.000 0.219 155 A C 2.348 179.971 177.584 0.065 0.000 1.164 155 A CA 1.833 53.943 52.037 0.120 0.000 0.644 155 A CB -1.205 17.831 19.000 0.060 0.000 0.805 155 A HN 0.500 nan 8.150 nan 0.000 0.449 156 G N -0.997 107.749 108.800 -0.090 0.000 2.464 156 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 156 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 156 G C 1.210 176.061 174.900 -0.082 0.000 1.138 156 G CA 0.953 45.907 45.100 -0.243 0.000 0.793 156 G HN 0.414 nan 8.290 nan 0.000 0.539 157 D N 0.286 120.709 120.400 0.038 0.000 2.103 157 D HA -0.048 4.592 4.640 0.000 0.000 0.199 157 D C 2.311 178.685 176.300 0.123 0.000 0.978 157 D CA 0.489 54.606 54.000 0.195 0.000 0.829 157 D CB 0.069 40.975 40.800 0.177 0.000 0.981 157 D HN 0.357 nan 8.370 nan 0.000 0.464 158 I N -0.012 120.616 120.570 0.096 0.000 2.400 158 I HA -0.060 4.110 4.170 0.000 0.000 0.248 158 I C 0.820 177.028 176.117 0.151 0.000 1.109 158 I CA 0.321 61.653 61.300 0.053 0.000 1.425 158 I CB 0.429 38.373 38.000 -0.093 0.000 1.094 158 I HN -0.015 nan 8.210 nan 0.000 0.425 159 C N 2.544 122.016 119.300 0.287 0.000 2.585 159 C HA 0.181 4.641 4.460 0.000 0.000 0.406 159 C C 1.819 176.938 174.990 0.215 0.000 1.312 159 C CA -0.771 58.449 59.018 0.336 0.000 1.924 159 C CB -0.076 27.832 27.740 0.280 0.000 2.578 159 C HN 0.492 nan 8.230 nan 0.000 0.580 160 I N 4.712 125.423 120.570 0.235 0.000 3.291 160 I HA 0.009 4.179 4.170 0.000 0.000 0.279 160 I C 0.659 176.681 176.117 -0.158 0.000 1.294 160 I CA 1.299 62.625 61.300 0.043 0.000 1.428 160 I CB -0.842 37.162 38.000 0.006 0.000 1.070 160 I HN 0.795 nan 8.210 nan 0.000 0.478 161 Y N 0.047 120.382 120.300 0.058 0.000 2.612 161 Y HA 0.129 4.679 4.550 0.000 0.000 0.250 161 Y C 0.843 176.760 175.900 0.027 0.000 1.175 161 Y CA -0.398 57.725 58.100 0.038 0.000 1.205 161 Y CB 0.516 38.991 38.460 0.025 0.000 1.201 161 Y HN 0.032 nan 8.280 nan 0.000 0.532 162 T N -1.596 113.036 114.554 0.131 0.000 2.991 162 T HA 0.351 4.701 4.350 0.000 0.000 0.303 162 T C -0.580 174.148 174.700 0.045 0.000 1.015 162 T CA -0.931 61.212 62.100 0.071 0.000 1.007 162 T CB 1.444 70.332 68.868 0.032 0.000 1.034 162 T HN 0.376 nan 8.240 nan 0.000 0.446 163 N N 2.162 120.906 118.700 0.074 0.000 2.620 163 N HA 0.271 5.011 4.740 0.000 0.000 0.307 163 N C -0.187 175.379 175.510 0.093 0.000 1.316 163 N CA -0.840 52.298 53.050 0.147 0.000 0.931 163 N CB 0.641 39.248 38.487 0.200 0.000 1.116 163 N HN 0.630 nan 8.380 nan 0.000 0.573 164 H N -1.735 117.449 119.070 0.189 0.000 2.505 164 H HA 0.279 4.835 4.556 0.000 0.000 0.289 164 H C -1.235 174.262 175.328 0.283 0.000 1.052 164 H CA -0.540 55.646 56.048 0.230 0.000 1.156 164 H CB -0.396 29.432 29.762 0.110 0.000 1.507 164 H HN 0.353 nan 8.280 nan 0.000 0.548 165 F N 2.046 122.160 119.950 0.274 0.000 2.420 165 F HA 0.302 4.829 4.527 0.000 0.000 0.352 165 F C -0.156 175.859 175.800 0.359 0.000 1.108 165 F CA -0.756 57.378 58.000 0.223 0.000 1.162 165 F CB 0.242 39.313 39.000 0.118 0.000 1.118 165 F HN 0.124 nan 8.300 nan 0.000 0.510 166 H N 2.033 120.685 119.070 -0.697 0.000 2.570 166 H HA 0.661 5.217 4.556 0.000 0.000 0.342 166 H C -0.573 174.377 175.328 -0.631 0.000 1.245 166 H CA -1.544 54.200 56.048 -0.506 0.000 1.318 166 H CB 1.538 31.132 29.762 -0.279 0.000 1.694 166 H HN 0.484 nan 8.280 nan 0.000 0.592 167 T N 1.458 115.885 114.554 -0.212 0.000 3.634 167 T HA 0.313 4.663 4.350 0.000 0.000 0.319 167 T C -0.461 174.181 174.700 -0.098 0.000 0.773 167 T CA -0.558 61.450 62.100 -0.153 0.000 1.085 167 T CB -0.652 68.156 68.868 -0.100 0.000 1.025 167 T HN 0.400 nan 8.240 nan 0.000 0.483 168 I N 1.238 121.770 120.570 -0.064 0.000 2.307 168 I HA 0.463 4.633 4.170 0.000 0.000 0.289 168 I C 0.013 176.112 176.117 -0.030 0.000 1.021 168 I CA -0.764 60.512 61.300 -0.041 0.000 1.224 168 I CB 0.808 38.799 38.000 -0.015 0.000 1.376 168 I HN 0.262 nan 8.210 nan 0.000 0.470 169 E N 6.390 126.575 120.200 -0.026 0.000 2.092 169 E HA 0.253 4.603 4.350 0.000 0.000 0.271 169 E C -0.725 175.867 176.600 -0.014 0.000 0.919 169 E CA -0.249 56.142 56.400 -0.016 0.000 0.760 169 E CB 2.122 31.817 29.700 -0.008 0.000 1.106 169 E HN 0.557 nan 8.360 nan 0.000 0.408 170 E N 3.895 124.084 120.200 -0.018 0.000 2.121 170 E HA 0.157 4.507 4.350 0.000 0.000 0.255 170 E C -0.875 175.708 176.600 -0.028 0.000 0.906 170 E CA -0.831 55.558 56.400 -0.019 0.000 0.745 170 E CB 0.816 30.503 29.700 -0.020 0.000 1.155 170 E HN 0.215 nan 8.360 nan 0.000 0.424 171 L N 2.901 124.117 121.223 -0.011 0.000 2.371 171 L HA 0.316 4.656 4.340 0.000 0.000 0.272 171 L C -0.614 176.230 176.870 -0.044 0.000 1.124 171 L CA 0.400 55.237 54.840 -0.005 0.000 0.816 171 L CB 1.460 43.547 42.059 0.045 0.000 1.129 171 L HN 0.281 nan 8.230 nan 0.000 0.448 172 S N 3.269 118.923 115.700 -0.078 0.000 2.600 172 S HA 0.874 5.344 4.470 0.000 0.000 0.300 172 S C -1.422 173.147 174.600 -0.051 0.000 1.087 172 S CA -0.297 57.779 58.200 -0.207 0.000 0.965 172 S CB 1.755 64.732 63.200 -0.373 0.000 1.089 172 S HN 0.621 nan 8.310 nan 0.000 0.496 173 Y N 0.000 120.337 120.300 0.062 0.000 2.660 173 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 173 Y CA 0.000 58.130 58.100 0.050 0.000 1.940 173 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758