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 1g4b_1_O 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 0.000 174.715 174.700 0.026 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 T N 1.204 115.754 114.554 -0.006 0.000 3.237 2 T HA 0.602 4.952 4.350 0.000 0.000 0.319 2 T C -0.967 173.699 174.700 -0.057 0.000 1.037 2 T CA -0.571 61.519 62.100 -0.017 0.000 1.048 2 T CB 0.713 69.584 68.868 0.005 0.000 1.081 2 T HN 0.748 nan 8.240 nan 0.000 0.455 3 I N 2.785 123.323 120.570 -0.054 0.000 2.433 3 I HA 0.659 4.829 4.170 0.000 0.000 0.292 3 I C -0.747 175.341 176.117 -0.048 0.000 1.001 3 I CA -1.237 60.026 61.300 -0.061 0.000 1.119 3 I CB 2.093 40.065 38.000 -0.046 0.000 1.289 3 I HN 0.308 nan 8.210 nan 0.000 0.438 4 V N 4.163 124.042 119.914 -0.057 0.000 2.482 4 V HA 0.343 4.463 4.120 0.000 0.000 0.295 4 V C -0.202 175.874 176.094 -0.030 0.000 1.026 4 V CA -0.533 61.742 62.300 -0.043 0.000 0.856 4 V CB 1.602 33.393 31.823 -0.053 0.000 1.001 4 V HN 0.787 nan 8.190 nan 0.000 0.424 5 S N 4.113 119.806 115.700 -0.011 0.000 2.475 5 S HA 0.886 5.356 4.470 0.000 0.000 0.298 5 S C -0.802 173.805 174.600 0.011 0.000 1.119 5 S CA -0.360 57.843 58.200 0.004 0.000 1.085 5 S CB 1.585 64.795 63.200 0.017 0.000 1.028 5 S HN 0.546 nan 8.310 nan 0.000 0.489 6 V N 4.481 124.408 119.914 0.021 0.000 3.007 6 V HA 0.669 4.789 4.120 0.000 0.000 0.311 6 V C -0.429 175.696 176.094 0.053 0.000 1.120 6 V CA -0.978 61.340 62.300 0.030 0.000 0.980 6 V CB 2.185 34.021 31.823 0.021 0.000 1.033 6 V HN 0.908 nan 8.190 nan 0.000 0.429 7 R N 2.958 123.495 120.500 0.062 0.000 2.500 7 R HA 0.652 4.992 4.340 0.000 0.000 0.299 7 R C -1.070 175.279 176.300 0.082 0.000 1.038 7 R CA -0.632 55.524 56.100 0.092 0.000 0.903 7 R CB 1.407 31.772 30.300 0.107 0.000 1.177 7 R HN 0.840 nan 8.270 nan 0.000 0.455 8 R N 4.494 125.044 120.500 0.084 0.000 2.574 8 R HA 0.316 4.656 4.340 0.000 0.000 0.288 8 R C -0.346 175.979 176.300 0.042 0.000 1.004 8 R CA -0.341 55.798 56.100 0.064 0.000 0.895 8 R CB 0.945 31.279 30.300 0.057 0.000 1.191 8 R HN 0.960 nan 8.270 nan 0.000 0.444 9 N N 1.721 120.435 118.700 0.023 0.000 1.404 9 N HA -0.231 4.509 4.740 0.000 0.000 0.158 9 N C 0.496 175.943 175.510 -0.105 0.000 0.802 9 N CA 1.821 54.849 53.050 -0.037 0.000 1.056 9 N CB -1.323 37.122 38.487 -0.069 0.000 1.314 9 N HN 0.769 nan 8.380 nan 0.000 0.482 10 G N 0.743 109.283 108.800 -0.433 0.000 3.434 10 G HA2 0.217 4.177 3.960 0.000 0.000 0.258 10 G HA3 0.217 4.177 3.960 0.000 0.000 0.258 10 G C -0.302 173.774 174.900 -1.372 0.000 1.128 10 G CA 0.105 44.707 45.100 -0.829 0.000 0.792 10 G HN 0.489 nan 8.290 nan 0.000 0.539 11 H N -0.847 117.960 119.070 -0.437 0.000 2.690 11 H HA 0.626 5.182 4.556 0.000 0.000 0.368 11 H C -1.283 173.994 175.328 -0.084 0.000 1.150 11 H CA -0.794 55.074 56.048 -0.300 0.000 1.174 11 H CB 2.459 32.125 29.762 -0.159 0.000 1.684 11 H HN -0.046 nan 8.280 nan 0.000 0.538 12 V N 3.182 123.169 119.914 0.122 0.000 2.733 12 V HA 0.536 4.656 4.120 0.000 0.000 0.306 12 V C -0.864 175.288 176.094 0.096 0.000 1.084 12 V CA -0.598 61.788 62.300 0.142 0.000 0.905 12 V CB 1.655 33.609 31.823 0.218 0.000 1.010 12 V HN 0.656 nan 8.190 nan 0.000 0.424 13 V N 4.524 124.475 119.914 0.062 0.000 3.126 13 V HA 0.767 4.887 4.120 0.000 0.000 0.314 13 V C -0.820 175.287 176.094 0.022 0.000 1.138 13 V CA -0.878 61.441 62.300 0.032 0.000 1.034 13 V CB 2.331 34.157 31.823 0.005 0.000 1.075 13 V HN 0.768 nan 8.190 nan 0.000 0.442 14 I N 1.480 122.054 120.570 0.006 0.000 2.529 14 I HA 0.743 4.913 4.170 0.000 0.000 0.284 14 I C -0.148 175.950 176.117 -0.031 0.000 1.088 14 I CA -0.525 60.773 61.300 -0.005 0.000 1.062 14 I CB 1.694 39.702 38.000 0.013 0.000 1.218 14 I HN 1.044 nan 8.210 nan 0.000 0.442 15 A N 4.385 127.167 122.820 -0.063 0.000 2.355 15 A HA 1.004 5.324 4.320 0.000 0.000 0.324 15 A C -0.266 177.236 177.584 -0.137 0.000 1.117 15 A CA -0.546 51.422 52.037 -0.115 0.000 0.785 15 A CB 1.770 20.669 19.000 -0.169 0.000 1.254 15 A HN 0.787 nan 8.150 nan 0.000 0.453 16 G N 0.461 109.169 108.800 -0.152 0.000 2.690 16 G HA2 0.571 4.531 3.960 0.000 0.000 0.291 16 G HA3 0.571 4.531 3.960 0.000 0.000 0.291 16 G C -1.138 173.704 174.900 -0.098 0.000 1.403 16 G CA -0.266 44.756 45.100 -0.129 0.000 0.864 16 G HN 0.855 nan 8.290 nan 0.000 0.480 17 D N -1.122 119.255 120.400 -0.039 0.000 2.478 17 D HA 0.494 5.134 4.640 0.000 0.000 0.274 17 D C 0.890 177.320 176.300 0.217 0.000 1.234 17 D CA 0.045 54.104 54.000 0.097 0.000 1.069 17 D CB 1.547 42.385 40.800 0.064 0.000 1.113 17 D HN 0.678 nan 8.370 nan 0.000 0.571 18 G N -1.451 107.545 108.800 0.327 0.000 3.441 18 G HA2 0.015 3.975 3.960 0.000 0.000 0.263 18 G HA3 0.015 3.975 3.960 0.000 0.000 0.263 18 G C 0.379 175.298 174.900 0.033 0.000 1.014 18 G CA -0.257 44.977 45.100 0.224 0.000 0.833 18 G HN 0.484 nan 8.290 nan 0.000 0.514 19 Q N 0.841 120.683 119.800 0.069 0.000 2.327 19 Q HA 0.616 4.956 4.340 0.000 0.000 0.254 19 Q C -0.697 175.331 176.000 0.047 0.000 0.952 19 Q CA -0.308 55.523 55.803 0.046 0.000 0.884 19 Q CB 1.214 29.992 28.738 0.068 0.000 1.224 19 Q HN 0.159 nan 8.270 nan 0.000 0.422 20 A N 3.184 126.029 122.820 0.043 0.000 2.359 20 A HA 0.606 4.926 4.320 0.000 0.000 0.303 20 A C -0.934 176.694 177.584 0.072 0.000 1.066 20 A CA -0.536 51.536 52.037 0.059 0.000 0.730 20 A CB 1.907 20.933 19.000 0.043 0.000 1.211 20 A HN 0.693 nan 8.150 nan 0.000 0.439 21 T N 2.045 116.665 114.554 0.111 0.000 2.912 21 T HA 0.706 5.056 4.350 0.000 0.000 0.288 21 T C -0.866 173.901 174.700 0.113 0.000 1.030 21 T CA -0.424 61.755 62.100 0.132 0.000 1.020 21 T CB 1.338 70.362 68.868 0.260 0.000 1.056 21 T HN 0.631 nan 8.240 nan 0.000 0.480 22 L N 1.852 123.133 121.223 0.097 0.000 2.482 22 L HA 0.543 4.883 4.340 0.000 0.000 0.269 22 L C 0.719 177.636 176.870 0.079 0.000 0.967 22 L CA 0.108 54.993 54.840 0.076 0.000 0.851 22 L CB 0.458 42.547 42.059 0.050 0.000 1.242 22 L HN 0.937 nan 8.230 nan 0.000 0.404 23 G N 4.425 113.280 108.800 0.091 0.000 2.601 23 G HA2 -0.366 3.594 3.960 0.000 0.000 0.306 23 G HA3 -0.366 3.594 3.960 0.000 0.000 0.306 23 G C 0.399 175.361 174.900 0.105 0.000 1.172 23 G CA 0.600 45.751 45.100 0.085 0.000 0.966 23 G HN 0.686 nan 8.290 nan 0.000 0.542 24 N N 1.747 120.480 118.700 0.055 0.000 2.197 24 N HA 0.258 4.998 4.740 0.000 0.000 0.228 24 N C 0.324 175.830 175.510 -0.007 0.000 1.212 24 N CA 1.070 54.130 53.050 0.017 0.000 0.883 24 N CB 1.040 39.531 38.487 0.006 0.000 1.107 24 N HN 1.000 nan 8.380 nan 0.000 0.519 25 T N -2.047 112.515 114.554 0.014 0.000 2.885 25 T HA 0.550 4.900 4.350 0.000 0.000 0.285 25 T C 0.070 174.779 174.700 0.015 0.000 1.019 25 T CA -0.679 61.425 62.100 0.006 0.000 1.010 25 T CB 2.278 71.152 68.868 0.010 0.000 1.022 25 T HN -0.244 nan 8.240 nan 0.000 0.466 26 V N 4.340 124.257 119.914 0.005 0.000 2.408 26 V HA 0.178 4.298 4.120 0.000 0.000 0.267 26 V C 1.426 177.527 176.094 0.011 0.000 1.047 26 V CA -0.397 61.910 62.300 0.011 0.000 0.937 26 V CB 0.396 32.220 31.823 0.002 0.000 0.999 26 V HN 0.956 nan 8.190 nan 0.000 0.472 27 M N 2.919 122.531 119.600 0.019 0.000 2.098 27 M HA 0.043 4.523 4.480 0.000 0.000 0.262 27 M C 1.060 177.358 176.300 -0.003 0.000 1.072 27 M CA 1.699 57.006 55.300 0.012 0.000 1.133 27 M CB 0.186 32.799 32.600 0.022 0.000 1.344 27 M HN 0.558 nan 8.290 nan 0.000 0.414 28 K N -1.349 119.046 120.400 -0.009 0.000 2.482 28 K HA 0.428 4.748 4.320 0.000 0.000 0.257 28 K C -0.122 176.446 176.600 -0.055 0.000 0.969 28 K CA -0.286 55.977 56.287 -0.039 0.000 0.842 28 K CB 2.058 34.532 32.500 -0.042 0.000 1.359 28 K HN 0.071 nan 8.250 nan 0.000 0.441 29 G N 0.720 109.456 108.800 -0.108 0.000 3.342 29 G HA2 0.015 3.975 3.960 0.000 0.000 0.252 29 G HA3 0.015 3.975 3.960 0.000 0.000 0.252 29 G C -0.092 174.610 174.900 -0.330 0.000 1.011 29 G CA -0.173 44.853 45.100 -0.123 0.000 0.869 29 G HN 0.708 nan 8.290 nan 0.000 0.514 30 N N -0.108 118.292 118.700 -0.500 0.000 2.416 30 N HA 0.281 5.021 4.740 0.000 0.000 0.267 30 N C -0.331 174.776 175.510 -0.673 0.000 1.294 30 N CA -0.357 51.996 53.050 -1.161 0.000 0.891 30 N CB 1.057 38.967 38.487 -0.963 0.000 1.238 30 N HN -0.088 nan 8.380 nan 0.000 0.508 31 V N 0.830 120.568 119.914 -0.293 0.000 2.673 31 V HA -0.023 4.097 4.120 0.000 0.000 0.303 31 V C 0.786 176.915 176.094 0.057 0.000 1.046 31 V CA -0.102 62.161 62.300 -0.063 0.000 1.126 31 V CB 0.835 32.662 31.823 0.007 0.000 0.934 31 V HN 0.408 nan 8.190 nan 0.000 0.487 32 K N 3.798 124.278 120.400 0.132 0.000 2.231 32 K HA 0.231 4.551 4.320 0.000 0.000 0.275 32 K C 0.450 177.150 176.600 0.167 0.000 1.105 32 K CA -0.460 55.948 56.287 0.201 0.000 0.931 32 K CB 0.320 32.937 32.500 0.193 0.000 1.296 32 K HN 0.491 nan 8.250 nan 0.000 0.446 33 K N 1.160 121.545 120.400 -0.026 0.000 2.400 33 K HA 0.082 4.402 4.320 0.000 0.000 0.194 33 K C -0.024 176.481 176.600 -0.158 0.000 1.033 33 K CA 0.257 56.281 56.287 -0.438 0.000 1.021 33 K CB 0.584 32.825 32.500 -0.431 0.000 0.808 33 K HN 0.230 nan 8.250 nan 0.000 0.505 34 V N 1.163 121.100 119.914 0.037 0.000 2.864 34 V HA 0.588 4.708 4.120 0.000 0.000 0.314 34 V C -0.507 175.621 176.094 0.055 0.000 1.073 34 V CA -1.059 61.273 62.300 0.052 0.000 0.956 34 V CB 2.050 33.878 31.823 0.008 0.000 1.023 34 V HN 0.301 nan 8.190 nan 0.000 0.435 35 R N 2.063 122.542 120.500 -0.036 0.000 2.728 35 R HA 0.663 5.003 4.340 0.000 0.000 0.274 35 R C -1.519 174.713 176.300 -0.113 0.000 1.030 35 R CA -1.171 54.886 56.100 -0.072 0.000 0.876 35 R CB 1.630 31.878 30.300 -0.086 0.000 1.259 35 R HN 0.563 nan 8.270 nan 0.000 0.468 36 R N 0.917 121.380 120.500 -0.062 0.000 2.474 36 R HA 0.612 4.952 4.340 0.000 0.000 0.295 36 R C -0.802 175.486 176.300 -0.019 0.000 0.980 36 R CA -0.874 55.211 56.100 -0.026 0.000 0.934 36 R CB 0.953 31.258 30.300 0.008 0.000 1.101 36 R HN 0.296 nan 8.270 nan 0.000 0.469 37 L N 1.146 122.388 121.223 0.032 0.000 2.341 37 L HA 0.317 4.657 4.340 0.000 0.000 0.254 37 L C -0.569 176.407 176.870 0.177 0.000 1.040 37 L CA -0.887 54.006 54.840 0.087 0.000 0.837 37 L CB 0.443 42.567 42.059 0.108 0.000 1.425 37 L HN 0.578 nan 8.230 nan 0.000 0.414 38 Y N 2.510 122.807 120.300 -0.006 0.000 3.027 38 Y HA -0.330 4.220 4.550 0.000 0.000 0.195 38 Y C 0.386 176.282 175.900 -0.007 0.000 1.381 38 Y CA 0.588 58.673 58.100 -0.024 0.000 1.015 38 Y CB -1.528 36.900 38.460 -0.054 0.000 1.329 38 Y HN 0.840 nan 8.280 nan 0.000 0.462 39 N N 0.879 119.524 118.700 -0.092 0.000 2.738 39 N HA -0.222 4.518 4.740 0.000 0.000 0.249 39 N C -0.098 175.392 175.510 -0.033 0.000 1.047 39 N CA 1.226 54.212 53.050 -0.107 0.000 0.707 39 N CB -0.836 37.517 38.487 -0.224 0.000 0.937 39 N HN 0.715 nan 8.380 nan 0.000 0.545 40 D N -2.491 117.920 120.400 0.019 0.000 3.067 40 D HA -0.235 4.405 4.640 0.000 0.000 0.216 40 D C 0.955 177.297 176.300 0.071 0.000 1.162 40 D CA 1.332 55.356 54.000 0.040 0.000 0.960 40 D CB -0.250 40.564 40.800 0.023 0.000 1.129 40 D HN 0.548 nan 8.370 nan 0.000 0.408 41 K N -0.063 120.398 120.400 0.102 0.000 2.228 41 K HA 0.042 4.362 4.320 0.000 0.000 0.202 41 K C 1.008 177.710 176.600 0.170 0.000 1.051 41 K CA 0.541 56.918 56.287 0.151 0.000 0.960 41 K CB 0.649 33.284 32.500 0.225 0.000 0.743 41 K HN 0.118 nan 8.250 nan 0.000 0.458 42 V N 3.427 123.449 119.914 0.181 0.000 2.495 42 V HA 0.358 4.478 4.120 0.000 0.000 0.298 42 V C 0.011 176.174 176.094 0.115 0.000 1.031 42 V CA -1.080 61.316 62.300 0.160 0.000 0.871 42 V CB 1.594 33.532 31.823 0.191 0.000 0.988 42 V HN 0.122 nan 8.190 nan 0.000 0.432 43 I N 2.199 122.827 120.570 0.097 0.000 2.441 43 I HA 1.013 5.183 4.170 0.000 0.000 0.295 43 I C -0.154 175.986 176.117 0.039 0.000 0.994 43 I CA -0.431 60.898 61.300 0.048 0.000 1.144 43 I CB 1.805 39.834 38.000 0.049 0.000 1.314 43 I HN 0.636 nan 8.210 nan 0.000 0.445 44 A N 3.872 126.671 122.820 -0.035 0.000 2.527 44 A HA 0.988 5.308 4.320 0.000 0.000 0.293 44 A C -0.487 177.123 177.584 0.042 0.000 1.117 44 A CA -0.475 51.562 52.037 0.000 0.000 0.723 44 A CB 1.649 20.635 19.000 -0.023 0.000 1.313 44 A HN 1.100 nan 8.150 nan 0.000 0.411 45 G N -0.724 108.213 108.800 0.228 0.000 2.612 45 G HA2 0.780 4.740 3.960 0.000 0.000 0.298 45 G HA3 0.780 4.740 3.960 0.000 0.000 0.298 45 G C -1.143 174.036 174.900 0.465 0.000 1.336 45 G CA -0.466 44.791 45.100 0.262 0.000 0.953 45 G HN 1.574 nan 8.290 nan 0.000 0.482 46 F N -0.418 119.706 119.950 0.289 0.000 2.578 46 F HA 0.852 5.379 4.527 0.000 0.000 0.311 46 F C -0.291 175.564 175.800 0.090 0.000 1.094 46 F CA -1.893 56.200 58.000 0.154 0.000 0.923 46 F CB 2.122 41.157 39.000 0.058 0.000 1.230 46 F HN 0.704 nan 8.300 nan 0.000 0.450 47 A N 2.764 125.670 122.820 0.143 0.000 2.293 47 A HA 0.904 5.224 4.320 0.000 0.000 0.312 47 A C 0.206 177.898 177.584 0.179 0.000 1.309 47 A CA 0.094 52.163 52.037 0.054 0.000 0.839 47 A CB -0.029 18.988 19.000 0.028 0.000 1.155 47 A HN 2.236 nan 8.150 nan 0.000 0.501 48 G N 0.974 109.919 108.800 0.242 0.000 2.288 48 G HA2 0.454 4.414 3.960 0.000 0.000 0.227 48 G HA3 0.454 4.414 3.960 0.000 0.000 0.227 48 G C 0.324 175.390 174.900 0.277 0.000 1.339 48 G CA 0.057 45.289 45.100 0.220 0.000 1.057 48 G HN 1.644 nan 8.290 nan 0.000 0.470 49 G N 0.373 109.257 108.800 0.140 0.000 2.138 49 G HA2 0.430 4.390 3.960 0.000 0.000 0.263 49 G HA3 0.430 4.390 3.960 0.000 0.000 0.263 49 G C 1.158 176.054 174.900 -0.005 0.000 1.103 49 G CA 1.110 46.248 45.100 0.064 0.000 1.014 49 G HN 1.344 nan 8.290 nan 0.000 0.418 50 T N 1.597 116.203 114.554 0.086 0.000 3.139 50 T HA 0.056 4.406 4.350 0.000 0.000 0.267 50 T C 2.093 176.694 174.700 -0.165 0.000 1.164 50 T CA 1.288 63.400 62.100 0.019 0.000 1.075 50 T CB 0.131 69.087 68.868 0.147 0.000 0.904 50 T HN 0.683 nan 8.240 nan 0.000 0.540 51 A N 1.144 123.895 122.820 -0.115 0.000 2.026 51 A HA 0.195 4.515 4.320 0.000 0.000 0.198 51 A C 1.791 179.333 177.584 -0.069 0.000 1.390 51 A CA 0.063 52.081 52.037 -0.031 0.000 0.915 51 A CB 0.097 19.111 19.000 0.023 0.000 0.974 51 A HN 0.262 nan 8.150 nan 0.000 0.477 52 D N 1.479 121.795 120.400 -0.140 0.000 2.158 52 D HA -0.131 4.509 4.640 0.000 0.000 0.197 52 D C 2.066 178.149 176.300 -0.362 0.000 0.995 52 D CA 1.625 55.507 54.000 -0.198 0.000 0.846 52 D CB -0.465 40.247 40.800 -0.147 0.000 0.941 52 D HN 0.435 nan 8.370 nan 0.000 0.456 53 A N 0.876 123.385 122.820 -0.519 0.000 1.851 53 A HA -0.207 4.113 4.320 0.000 0.000 0.216 53 A C 2.092 179.323 177.584 -0.588 0.000 1.195 53 A CA 1.284 52.778 52.037 -0.905 0.000 0.622 53 A CB -1.154 16.900 19.000 -1.577 0.000 0.831 53 A HN 0.189 nan 8.150 nan 0.000 0.444 54 F N 1.632 121.335 119.950 -0.412 0.000 2.045 54 F HA -0.269 4.258 4.527 0.000 0.000 0.297 54 F C 2.527 178.248 175.800 -0.133 0.000 1.114 54 F CA 2.426 60.345 58.000 -0.135 0.000 1.207 54 F CB -1.216 37.716 39.000 -0.114 0.000 0.964 54 F HN 0.262 nan 8.300 nan 0.000 0.486 55 T N 1.805 116.216 114.554 -0.240 0.000 2.665 55 T HA -0.226 4.124 4.350 0.000 0.000 0.268 55 T C 2.274 176.786 174.700 -0.313 0.000 1.035 55 T CA 1.904 63.801 62.100 -0.338 0.000 1.151 55 T CB -0.662 68.047 68.868 -0.265 0.000 0.862 55 T HN 0.260 nan 8.240 nan 0.000 0.438 56 L N -0.417 120.563 121.223 -0.404 0.000 1.994 56 L HA -0.057 4.284 4.340 0.000 0.000 0.208 56 L C 2.444 179.187 176.870 -0.213 0.000 1.071 56 L CA 1.410 55.968 54.840 -0.470 0.000 0.745 56 L CB -0.634 40.950 42.059 -0.792 0.000 0.892 56 L HN 0.187 nan 8.230 nan 0.000 0.431 57 F N 0.625 120.515 119.950 -0.100 0.000 2.154 57 F HA -0.276 4.251 4.527 0.000 0.000 0.301 57 F C 2.620 178.468 175.800 0.080 0.000 1.087 57 F CA 1.728 59.759 58.000 0.051 0.000 1.274 57 F CB -0.757 38.289 39.000 0.077 0.000 1.009 57 F HN 0.161 nan 8.300 nan 0.000 0.485 58 E N 0.642 120.931 120.200 0.147 0.000 2.028 58 E HA -0.191 4.159 4.350 0.000 0.000 0.191 58 E C 2.116 178.724 176.600 0.014 0.000 0.988 58 E CA 1.052 57.471 56.400 0.031 0.000 0.799 58 E CB -0.764 28.848 29.700 -0.146 0.000 0.755 58 E HN 0.218 nan 8.360 nan 0.000 0.447 59 L N 0.191 121.396 121.223 -0.030 0.000 2.042 59 L HA -0.092 4.248 4.340 0.000 0.000 0.210 59 L C 2.201 179.092 176.870 0.034 0.000 1.076 59 L CA 1.938 56.761 54.840 -0.028 0.000 0.749 59 L CB -1.072 40.944 42.059 -0.071 0.000 0.893 59 L HN 0.311 nan 8.230 nan 0.000 0.432 60 F N 1.027 120.937 119.950 -0.066 0.000 2.095 60 F HA -0.242 4.285 4.527 0.000 0.000 0.298 60 F C 2.516 178.286 175.800 -0.051 0.000 1.104 60 F CA 2.192 60.163 58.000 -0.048 0.000 1.232 60 F CB -0.657 38.353 39.000 0.017 0.000 0.987 60 F HN 0.373 nan 8.300 nan 0.000 0.475 61 E N -0.057 120.076 120.200 -0.112 0.000 2.401 61 E HA -0.231 4.119 4.350 0.000 0.000 0.199 61 E C 2.296 178.828 176.600 -0.113 0.000 1.023 61 E CA 0.482 56.781 56.400 -0.169 0.000 0.859 61 E CB -0.174 29.558 29.700 0.053 0.000 0.780 61 E HN 0.449 nan 8.360 nan 0.000 0.523 62 R N -0.048 120.393 120.500 -0.099 0.000 2.173 62 R HA -0.014 4.326 4.340 0.000 0.000 0.208 62 R C 1.775 178.012 176.300 -0.104 0.000 1.035 62 R CA 0.271 56.339 56.100 -0.054 0.000 1.004 62 R CB 0.265 30.547 30.300 -0.031 0.000 0.917 62 R HN -0.079 nan 8.270 nan 0.000 0.462 63 K N 0.898 121.152 120.400 -0.244 0.000 2.007 63 K HA -0.047 4.273 4.320 0.000 0.000 0.206 63 K C 2.050 178.386 176.600 -0.439 0.000 1.047 63 K CA 0.975 56.998 56.287 -0.441 0.000 0.937 63 K CB -0.380 31.874 32.500 -0.409 0.000 0.718 63 K HN 0.222 nan 8.250 nan 0.000 0.438 64 L N 1.554 122.454 121.223 -0.538 0.000 2.261 64 L HA -0.166 4.174 4.340 0.000 0.000 0.216 64 L C 2.348 179.078 176.870 -0.234 0.000 1.114 64 L CA 0.837 55.315 54.840 -0.604 0.000 0.777 64 L CB -0.329 40.994 42.059 -1.227 0.000 0.910 64 L HN 0.181 nan 8.230 nan 0.000 0.440 65 E N 0.140 120.331 120.200 -0.015 0.000 1.997 65 E HA -0.210 4.140 4.350 0.000 0.000 0.201 65 E C 1.076 177.783 176.600 0.177 0.000 1.011 65 E CA 1.474 57.977 56.400 0.172 0.000 0.847 65 E CB -0.122 29.647 29.700 0.114 0.000 0.787 65 E HN 0.225 nan 8.360 nan 0.000 0.472 66 M N 0.779 120.509 119.600 0.217 0.000 3.494 66 M HA 0.077 4.557 4.480 0.000 0.000 0.213 66 M C -1.147 175.152 176.300 -0.001 0.000 1.255 66 M CA 0.419 55.788 55.300 0.116 0.000 1.360 66 M CB -0.158 32.458 32.600 0.028 0.000 1.138 66 M HN 0.107 nan 8.290 nan 0.000 0.615 67 H N -1.632 117.434 119.070 -0.006 0.000 3.411 67 H HA 0.238 4.794 4.556 0.000 0.000 0.232 67 H C 0.636 175.968 175.328 0.006 0.000 1.322 67 H CA 0.174 56.219 56.048 -0.005 0.000 1.077 67 H CB 0.052 29.803 29.762 -0.019 0.000 2.741 67 H HN 0.420 nan 8.280 nan 0.000 0.596 68 Q N 0.668 120.524 119.800 0.094 0.000 1.914 68 Q HA -0.285 4.055 4.340 0.000 0.000 0.217 68 Q C 1.274 177.345 176.000 0.118 0.000 2.819 68 Q CA 3.454 59.312 55.803 0.093 0.000 0.438 68 Q CB -1.561 27.220 28.738 0.071 0.000 0.787 68 Q HN 0.770 nan 8.270 nan 0.000 0.466 69 G N -1.886 106.954 108.800 0.067 0.000 4.660 69 G HA2 0.034 3.994 3.960 0.000 0.000 0.217 69 G HA3 0.034 3.994 3.960 0.000 0.000 0.217 69 G C -1.027 173.839 174.900 -0.057 0.000 0.646 69 G CA 0.093 45.143 45.100 -0.082 0.000 0.852 69 G HN 0.680 nan 8.290 nan 0.000 0.640 70 H N 2.608 121.649 119.070 -0.048 0.000 3.282 70 H HA 0.130 4.686 4.556 0.000 0.000 0.242 70 H C 1.800 177.103 175.328 -0.041 0.000 0.880 70 H CA 0.051 56.084 56.048 -0.023 0.000 1.392 70 H CB 0.293 30.062 29.762 0.013 0.000 1.525 70 H HN 0.102 nan 8.280 nan 0.000 0.515 71 L N 4.875 125.941 121.223 -0.261 0.000 1.978 71 L HA -0.246 4.094 4.340 0.000 0.000 0.218 71 L C 1.803 178.577 176.870 -0.160 0.000 1.075 71 L CA 1.946 56.690 54.840 -0.160 0.000 0.767 71 L CB -0.731 41.271 42.059 -0.094 0.000 0.890 71 L HN 0.566 nan 8.230 nan 0.000 0.434 72 V N 0.353 120.019 119.914 -0.413 0.000 2.287 72 V HA -0.343 3.777 4.120 0.000 0.000 0.248 72 V C 2.691 178.755 176.094 -0.050 0.000 1.053 72 V CA 2.319 64.478 62.300 -0.236 0.000 1.027 72 V CB -0.751 30.917 31.823 -0.258 0.000 0.646 72 V HN 0.506 nan 8.190 nan 0.000 0.447 73 K N 0.423 120.858 120.400 0.058 0.000 2.002 73 K HA -0.178 4.142 4.320 0.000 0.000 0.209 73 K C 2.180 178.836 176.600 0.094 0.000 1.048 73 K CA 1.691 58.109 56.287 0.219 0.000 0.930 73 K CB -0.412 32.333 32.500 0.409 0.000 0.714 73 K HN 0.404 nan 8.250 nan 0.000 0.438 74 A N 0.785 123.616 122.820 0.019 0.000 2.019 74 A HA -0.082 4.238 4.320 0.000 0.000 0.219 74 A C 2.206 179.867 177.584 0.128 0.000 1.164 74 A CA 1.774 53.748 52.037 -0.105 0.000 0.644 74 A CB -0.603 18.218 19.000 -0.298 0.000 0.805 74 A HN 0.528 nan 8.150 nan 0.000 0.449 75 A N -0.578 122.378 122.820 0.228 0.000 1.897 75 A HA 0.078 4.398 4.320 0.000 0.000 0.215 75 A C 2.110 179.771 177.584 0.128 0.000 1.181 75 A CA 1.592 53.777 52.037 0.246 0.000 0.620 75 A CB -0.692 18.387 19.000 0.132 0.000 0.821 75 A HN 0.426 nan 8.150 nan 0.000 0.443 76 V N 0.206 120.174 119.914 0.091 0.000 2.667 76 V HA -0.123 3.997 4.120 0.000 0.000 0.252 76 V C 2.228 178.367 176.094 0.074 0.000 1.065 76 V CA 1.617 63.960 62.300 0.070 0.000 1.083 76 V CB -0.678 31.182 31.823 0.061 0.000 0.692 76 V HN 0.461 nan 8.190 nan 0.000 0.468 77 E N 0.069 120.310 120.200 0.068 0.000 2.208 77 E HA -0.113 4.237 4.350 0.000 0.000 0.193 77 E C 2.012 178.651 176.600 0.065 0.000 0.988 77 E CA 0.780 57.209 56.400 0.048 0.000 0.828 77 E CB -0.017 29.669 29.700 -0.024 0.000 0.763 77 E HN 0.508 nan 8.360 nan 0.000 0.478 78 L N 0.728 122.016 121.223 0.108 0.000 2.049 78 L HA 0.081 4.422 4.340 0.000 0.000 0.203 78 L C 2.203 179.200 176.870 0.213 0.000 1.074 78 L CA 1.893 56.824 54.840 0.151 0.000 0.749 78 L CB -0.777 41.415 42.059 0.222 0.000 0.907 78 L HN -0.015 nan 8.230 nan 0.000 0.439 79 A N -0.405 122.546 122.820 0.218 0.000 2.024 79 A HA -0.281 4.040 4.320 0.000 0.000 0.220 79 A C 2.409 180.080 177.584 0.145 0.000 1.164 79 A CA 2.046 54.217 52.037 0.223 0.000 0.643 79 A CB -0.671 18.377 19.000 0.080 0.000 0.806 79 A HN 0.548 nan 8.150 nan 0.000 0.451 80 K N -0.449 120.017 120.400 0.109 0.000 1.985 80 K HA -0.203 4.117 4.320 0.000 0.000 0.210 80 K C 1.443 178.101 176.600 0.097 0.000 1.047 80 K CA 1.791 58.123 56.287 0.076 0.000 0.932 80 K CB -0.223 32.315 32.500 0.064 0.000 0.716 80 K HN 0.340 nan 8.250 nan 0.000 0.439 81 D N -0.244 120.225 120.400 0.114 0.000 2.144 81 D HA -0.187 4.454 4.640 0.000 0.000 0.199 81 D C 1.514 177.918 176.300 0.174 0.000 0.984 81 D CA 0.666 54.730 54.000 0.106 0.000 0.834 81 D CB -0.311 40.533 40.800 0.073 0.000 0.955 81 D HN 0.380 nan 8.370 nan 0.000 0.465 82 W N 2.229 123.518 121.300 -0.019 0.000 2.333 82 W HA -0.102 4.558 4.660 0.000 0.000 0.316 82 W C 2.229 178.732 176.519 -0.027 0.000 1.215 82 W CA 1.112 58.439 57.345 -0.029 0.000 1.278 82 W CB -0.717 28.720 29.460 -0.039 0.000 1.154 82 W HN -0.081 nan 8.180 nan 0.000 0.486 83 R N -0.449 120.131 120.500 0.133 0.000 2.235 83 R HA -0.076 4.264 4.340 0.000 0.000 0.213 83 R C 1.935 178.254 176.300 0.032 0.000 1.059 83 R CA 1.647 57.736 56.100 -0.019 0.000 0.997 83 R CB -0.026 30.218 30.300 -0.093 0.000 0.884 83 R HN 0.126 nan 8.270 nan 0.000 0.462 84 T N 0.006 114.600 114.554 0.067 0.000 3.266 84 T HA -0.020 4.330 4.350 0.000 0.000 0.215 84 T C 0.012 174.745 174.700 0.055 0.000 0.957 84 T CA -0.041 62.088 62.100 0.048 0.000 1.730 84 T CB -0.363 68.531 68.868 0.044 0.000 1.427 84 T HN 0.099 nan 8.240 nan 0.000 0.445 85 D N 1.854 122.288 120.400 0.058 0.000 2.973 85 D HA -0.081 4.559 4.640 0.000 0.000 0.214 85 D C 1.455 177.785 176.300 0.050 0.000 1.079 85 D CA 0.240 54.267 54.000 0.046 0.000 0.797 85 D CB 0.351 41.174 40.800 0.038 0.000 1.168 85 D HN 0.431 nan 8.370 nan 0.000 0.515 86 R N 3.410 123.929 120.500 0.033 0.000 2.091 86 R HA -0.196 4.144 4.340 0.000 0.000 0.238 86 R C 1.712 178.031 176.300 0.032 0.000 1.136 86 R CA 1.122 57.240 56.100 0.030 0.000 0.959 86 R CB -0.298 30.013 30.300 0.018 0.000 0.856 86 R HN 0.435 nan 8.270 nan 0.000 0.437 87 M N 0.931 120.543 119.600 0.020 0.000 2.200 87 M HA -0.167 4.313 4.480 0.000 0.000 0.261 87 M C 2.343 178.651 176.300 0.015 0.000 1.074 87 M CA 1.677 56.981 55.300 0.006 0.000 1.098 87 M CB -0.478 32.115 32.600 -0.013 0.000 1.268 87 M HN 0.112 nan 8.290 nan 0.000 0.432 88 L N 0.141 121.375 121.223 0.019 0.000 1.990 88 L HA -0.237 4.104 4.340 0.000 0.000 0.213 88 L C 2.529 179.520 176.870 0.202 0.000 1.072 88 L CA 2.027 56.888 54.840 0.034 0.000 0.755 88 L CB -1.707 40.380 42.059 0.047 0.000 0.889 88 L HN 0.500 nan 8.230 nan 0.000 0.432 89 R N 0.606 121.230 120.500 0.206 0.000 2.185 89 R HA -0.228 4.112 4.340 0.000 0.000 0.247 89 R C 2.291 178.677 176.300 0.143 0.000 1.159 89 R CA 1.631 57.842 56.100 0.184 0.000 0.988 89 R CB -0.210 30.143 30.300 0.088 0.000 0.871 89 R HN 0.271 nan 8.270 nan 0.000 0.458 90 K N 1.403 121.864 120.400 0.103 0.000 2.025 90 K HA -0.109 4.211 4.320 0.000 0.000 0.207 90 K C 0.517 177.169 176.600 0.087 0.000 1.049 90 K CA 0.943 57.272 56.287 0.069 0.000 0.933 90 K CB -0.399 32.123 32.500 0.037 0.000 0.714 90 K HN 0.260 nan 8.250 nan 0.000 0.438 91 L N 1.836 123.118 121.223 0.099 0.000 2.426 91 L HA 0.253 4.593 4.340 0.000 0.000 0.271 91 L C -0.257 176.746 176.870 0.222 0.000 1.169 91 L CA -0.269 54.626 54.840 0.092 0.000 0.836 91 L CB 0.304 42.352 42.059 -0.018 0.000 1.112 91 L HN 0.145 nan 8.230 nan 0.000 0.465 92 E N 1.847 122.145 120.200 0.163 0.000 2.199 92 E HA 0.905 5.255 4.350 0.000 0.000 0.269 92 E C -0.966 175.751 176.600 0.194 0.000 0.899 92 E CA -1.074 55.448 56.400 0.203 0.000 0.772 92 E CB 1.944 31.705 29.700 0.101 0.000 1.155 92 E HN 1.048 nan 8.360 nan 0.000 0.408 93 A N 3.026 126.023 122.820 0.295 0.000 2.586 93 A HA 0.355 4.675 4.320 0.000 0.000 0.298 93 A C -1.710 176.059 177.584 0.309 0.000 1.013 93 A CA -0.862 51.314 52.037 0.231 0.000 0.707 93 A CB 0.826 19.897 19.000 0.118 0.000 1.276 93 A HN 0.593 nan 8.150 nan 0.000 0.414 94 L N 1.796 123.137 121.223 0.196 0.000 2.276 94 L HA 0.534 4.874 4.340 0.000 0.000 0.286 94 L C -0.552 176.422 176.870 0.173 0.000 1.061 94 L CA -0.390 54.547 54.840 0.162 0.000 0.807 94 L CB 1.202 43.307 42.059 0.077 0.000 1.177 94 L HN 0.678 nan 8.230 nan 0.000 0.429 95 L N 3.695 125.027 121.223 0.181 0.000 2.296 95 L HA 0.666 5.006 4.340 0.000 0.000 0.286 95 L C -0.206 176.717 176.870 0.087 0.000 1.023 95 L CA -0.343 54.573 54.840 0.127 0.000 0.812 95 L CB 1.694 43.796 42.059 0.071 0.000 1.223 95 L HN 0.681 nan 8.230 nan 0.000 0.421 96 A N 4.821 127.707 122.820 0.110 0.000 2.409 96 A HA 0.614 4.934 4.320 0.000 0.000 0.300 96 A C -1.277 176.348 177.584 0.068 0.000 1.273 96 A CA -0.408 51.667 52.037 0.064 0.000 0.774 96 A CB 1.409 20.442 19.000 0.056 0.000 1.144 96 A HN 0.426 nan 8.150 nan 0.000 0.472 97 V N 2.468 122.389 119.914 0.011 0.000 2.604 97 V HA 0.880 5.000 4.120 0.000 0.000 0.305 97 V C 0.136 176.255 176.094 0.042 0.000 1.043 97 V CA 0.234 62.545 62.300 0.019 0.000 0.888 97 V CB 1.603 33.368 31.823 -0.095 0.000 0.995 97 V HN 1.418 nan 8.190 nan 0.000 0.429 98 A N 4.803 127.667 122.820 0.073 0.000 2.414 98 A HA 1.013 5.333 4.320 0.000 0.000 0.278 98 A C -0.846 176.796 177.584 0.096 0.000 1.228 98 A CA -0.075 52.007 52.037 0.075 0.000 0.857 98 A CB 1.778 20.824 19.000 0.076 0.000 1.389 98 A HN 1.154 nan 8.150 nan 0.000 0.452 99 D N -1.701 118.751 120.400 0.087 0.000 2.983 99 D HA -0.022 4.618 4.640 0.000 0.000 0.269 99 D C 0.117 176.437 176.300 0.033 0.000 1.121 99 D CA -0.108 53.944 54.000 0.086 0.000 0.724 99 D CB -0.296 40.547 40.800 0.071 0.000 1.381 99 D HN 0.508 nan 8.370 nan 0.000 0.442 100 E N 0.176 120.387 120.200 0.019 0.000 2.276 100 E HA -0.304 4.046 4.350 0.000 0.000 0.226 100 E C 1.334 177.663 176.600 -0.452 0.000 1.090 100 E CA 3.012 59.227 56.400 -0.308 0.000 0.930 100 E CB -0.143 29.431 29.700 -0.210 0.000 0.791 100 E HN 0.609 nan 8.360 nan 0.000 0.467 101 T N -0.079 114.351 114.554 -0.206 0.000 2.564 101 T HA 0.072 4.422 4.350 0.000 0.000 0.259 101 T C 0.489 175.122 174.700 -0.111 0.000 1.087 101 T CA 1.238 63.247 62.100 -0.152 0.000 1.184 101 T CB 0.005 68.823 68.868 -0.084 0.000 0.864 101 T HN 0.346 nan 8.240 nan 0.000 0.403 102 A N 0.438 123.220 122.820 -0.063 0.000 2.608 102 A HA 0.619 4.939 4.320 0.000 0.000 0.292 102 A C -0.822 176.760 177.584 -0.002 0.000 1.066 102 A CA -0.820 51.200 52.037 -0.028 0.000 0.676 102 A CB 1.160 20.141 19.000 -0.031 0.000 1.277 102 A HN 0.377 nan 8.150 nan 0.000 0.413 103 S N 0.075 115.783 115.700 0.014 0.000 2.565 103 S HA 0.868 5.338 4.470 0.000 0.000 0.290 103 S C -0.459 174.146 174.600 0.007 0.000 1.150 103 S CA -0.472 57.741 58.200 0.021 0.000 1.058 103 S CB 1.074 64.296 63.200 0.035 0.000 1.032 103 S HN 1.939 nan 8.310 nan 0.000 0.510 104 L N -1.192 120.032 121.223 0.003 0.000 2.720 104 L HA 0.726 5.066 4.340 0.000 0.000 0.261 104 L C -1.302 175.561 176.870 -0.012 0.000 1.046 104 L CA -1.111 53.725 54.840 -0.007 0.000 0.886 104 L CB 0.704 42.755 42.059 -0.013 0.000 1.493 104 L HN 0.685 nan 8.230 nan 0.000 0.407 105 I N 1.605 122.167 120.570 -0.013 0.000 2.412 105 I HA 0.571 4.741 4.170 0.000 0.000 0.296 105 I C -0.669 175.440 176.117 -0.012 0.000 0.987 105 I CA -0.490 60.804 61.300 -0.009 0.000 1.180 105 I CB 1.698 39.690 38.000 -0.012 0.000 1.340 105 I HN 0.453 nan 8.210 nan 0.000 0.455 106 I N 4.598 125.176 120.570 0.014 0.000 2.509 106 I HA 0.450 4.620 4.170 0.000 0.000 0.293 106 I C 0.039 176.190 176.117 0.057 0.000 1.020 106 I CA -0.393 60.936 61.300 0.048 0.000 1.088 106 I CB 2.234 40.295 38.000 0.103 0.000 1.267 106 I HN 0.610 nan 8.210 nan 0.000 0.430 107 T N 0.493 114.937 114.554 -0.183 0.000 2.888 107 T HA 0.447 4.797 4.350 0.000 0.000 0.288 107 T C 0.978 174.861 174.700 -1.360 0.000 1.063 107 T CA -0.229 61.562 62.100 -0.515 0.000 1.010 107 T CB 1.648 70.325 68.868 -0.318 0.000 1.214 107 T HN 0.660 nan 8.240 nan 0.000 0.533 108 G N 0.510 108.375 108.800 -1.558 0.000 2.432 108 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 108 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 108 G C 0.989 175.330 174.900 -0.932 0.000 1.135 108 G CA 0.262 44.267 45.100 -1.825 0.000 0.767 108 G HN 0.738 nan 8.290 nan 0.000 0.550 109 N N 1.017 119.383 118.700 -0.557 0.000 2.601 109 N HA 0.227 4.967 4.740 0.000 0.000 0.201 109 N C 1.366 176.711 175.510 -0.275 0.000 1.355 109 N CA 0.780 53.634 53.050 -0.326 0.000 0.880 109 N CB -0.421 37.932 38.487 -0.224 0.000 1.071 109 N HN 0.352 nan 8.380 nan 0.000 0.454 110 G N 0.454 109.044 108.800 -0.349 0.000 2.366 110 G HA2 -0.272 3.688 3.960 0.000 0.000 0.299 110 G HA3 -0.272 3.688 3.960 0.000 0.000 0.299 110 G C -0.706 174.112 174.900 -0.136 0.000 1.020 110 G CA 0.117 45.103 45.100 -0.189 0.000 1.026 110 G HN 0.357 nan 8.290 nan 0.000 0.512 111 D N -0.564 119.735 120.400 -0.169 0.000 2.375 111 D HA 0.538 5.178 4.640 0.000 0.000 0.247 111 D C -0.280 175.975 176.300 -0.075 0.000 1.061 111 D CA -0.414 53.520 54.000 -0.111 0.000 0.834 111 D CB 1.950 42.673 40.800 -0.127 0.000 1.247 111 D HN 0.026 nan 8.370 nan 0.000 0.489 112 V N 4.354 124.243 119.914 -0.042 0.000 2.305 112 V HA 0.270 4.390 4.120 0.000 0.000 0.275 112 V C 0.025 176.106 176.094 -0.022 0.000 1.020 112 V CA -0.657 61.630 62.300 -0.022 0.000 0.811 112 V CB 1.413 33.235 31.823 -0.002 0.000 1.031 112 V HN 0.331 nan 8.190 nan 0.000 0.439 113 V N 4.476 124.374 119.914 -0.026 0.000 2.547 113 V HA 0.491 4.611 4.120 0.000 0.000 0.299 113 V C -0.115 175.969 176.094 -0.017 0.000 1.040 113 V CA -0.557 61.729 62.300 -0.023 0.000 0.913 113 V CB 1.933 33.738 31.823 -0.030 0.000 0.992 113 V HN 0.889 nan 8.190 nan 0.000 0.449 114 Q N 4.975 124.767 119.800 -0.013 0.000 2.454 114 Q HA 0.428 4.768 4.340 0.000 0.000 0.255 114 Q C -2.531 173.465 176.000 -0.008 0.000 1.034 114 Q CA -1.572 54.226 55.803 -0.009 0.000 0.736 114 Q CB 1.667 30.401 28.738 -0.006 0.000 1.210 114 Q HN 0.552 nan 8.270 nan 0.000 0.500 115 P HA -0.126 nan 4.420 nan 0.000 0.272 115 P C 0.504 177.802 177.300 -0.004 0.000 1.239 115 P CA -0.156 62.939 63.100 -0.008 0.000 0.807 115 P CB 0.731 32.426 31.700 -0.008 0.000 0.951 116 E N 0.829 121.026 120.200 -0.004 0.000 1.998 116 E HA -0.215 4.135 4.350 0.000 0.000 0.221 116 E C 0.421 177.024 176.600 0.004 0.000 1.018 116 E CA 1.719 58.118 56.400 -0.000 0.000 0.891 116 E CB -1.289 28.410 29.700 -0.001 0.000 0.807 116 E HN 0.492 nan 8.360 nan 0.000 0.523 117 N N 1.845 120.550 118.700 0.007 0.000 3.091 117 N HA 0.075 4.815 4.740 0.000 0.000 0.301 117 N C -0.969 174.552 175.510 0.018 0.000 1.325 117 N CA 0.165 53.223 53.050 0.013 0.000 1.143 117 N CB 0.241 38.737 38.487 0.015 0.000 1.450 117 N HN 0.089 nan 8.380 nan 0.000 0.542 118 D N -0.526 119.883 120.400 0.015 0.000 2.955 118 D HA -0.195 4.446 4.640 0.000 0.000 0.226 118 D C -0.759 175.552 176.300 0.019 0.000 1.178 118 D CA 0.660 54.671 54.000 0.018 0.000 0.808 118 D CB -0.736 40.082 40.800 0.029 0.000 1.099 118 D HN 0.324 nan 8.370 nan 0.000 0.421 119 L N 0.759 121.989 121.223 0.012 0.000 2.261 119 L HA 0.455 4.795 4.340 0.000 0.000 0.289 119 L C -0.337 176.532 176.870 -0.001 0.000 1.059 119 L CA -0.239 54.605 54.840 0.008 0.000 0.816 119 L CB 0.493 42.556 42.059 0.005 0.000 1.191 119 L HN 0.049 nan 8.230 nan 0.000 0.431 120 I N 5.131 125.700 120.570 -0.001 0.000 2.441 120 I HA 0.692 4.862 4.170 0.000 0.000 0.295 120 I C -0.004 176.104 176.117 -0.016 0.000 0.994 120 I CA -0.604 60.691 61.300 -0.008 0.000 1.144 120 I CB 1.858 39.858 38.000 -0.000 0.000 1.314 120 I HN 0.763 nan 8.210 nan 0.000 0.445 121 A N 7.813 130.618 122.820 -0.025 0.000 3.007 121 A HA 0.566 4.886 4.320 0.000 0.000 0.314 121 A C -0.433 177.124 177.584 -0.045 0.000 1.153 121 A CA -0.462 51.554 52.037 -0.035 0.000 0.780 121 A CB 0.148 19.123 19.000 -0.042 0.000 1.258 121 A HN 0.706 nan 8.150 nan 0.000 0.460 122 I N -0.738 119.812 120.570 -0.033 0.000 3.210 122 I HA 0.952 5.122 4.170 0.000 0.000 0.316 122 I C 0.676 176.773 176.117 -0.033 0.000 1.067 122 I CA -0.242 61.039 61.300 -0.032 0.000 1.047 122 I CB 1.356 39.349 38.000 -0.011 0.000 1.352 122 I HN 1.312 nan 8.210 nan 0.000 0.565 123 G N 1.610 110.393 108.800 -0.029 0.000 2.781 123 G HA2 -0.213 3.747 3.960 0.000 0.000 0.683 123 G HA3 -0.213 3.747 3.960 0.000 0.000 0.683 123 G C 0.369 175.255 174.900 -0.024 0.000 1.390 123 G CA -0.013 45.074 45.100 -0.021 0.000 0.850 123 G HN 1.439 nan 8.290 nan 0.000 0.557 124 S N -1.018 114.679 115.700 -0.004 0.000 2.465 124 S HA 0.096 4.566 4.470 0.000 0.000 0.241 124 S C 2.097 176.762 174.600 0.109 0.000 1.000 124 S CA 1.854 60.069 58.200 0.026 0.000 0.964 124 S CB -0.023 63.195 63.200 0.030 0.000 0.763 124 S HN 2.182 nan 8.310 nan 0.000 0.512 125 G N -0.003 108.863 108.800 0.110 0.000 3.192 125 G HA2 0.453 4.413 3.960 0.000 0.000 0.239 125 G HA3 0.453 4.413 3.960 0.000 0.000 0.239 125 G C 1.134 176.029 174.900 -0.008 0.000 1.084 125 G CA 0.172 45.408 45.100 0.228 0.000 0.784 125 G HN 0.548 nan 8.290 nan 0.000 0.540 126 G N 2.195 110.944 108.800 -0.085 0.000 2.574 126 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 126 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 126 G C 0.035 174.828 174.900 -0.177 0.000 1.173 126 G CA 1.418 46.454 45.100 -0.106 0.000 0.772 126 G HN 0.379 nan 8.290 nan 0.000 0.585 127 P HA -0.148 nan 4.420 nan 0.000 0.214 127 P C 1.334 178.463 177.300 -0.285 0.000 1.163 127 P CA 1.435 64.305 63.100 -0.384 0.000 0.889 127 P CB -0.197 31.145 31.700 -0.596 0.000 0.790 128 Y N -0.123 120.177 120.300 0.000 0.000 2.128 128 Y HA -0.151 4.399 4.550 0.000 0.000 0.284 128 Y C 2.607 178.505 175.900 -0.004 0.000 1.154 128 Y CA 0.848 58.949 58.100 0.001 0.000 1.149 128 Y CB -2.025 36.437 38.460 0.004 0.000 0.976 128 Y HN -0.103 nan 8.280 nan 0.000 0.505 129 A N 0.224 123.112 122.820 0.114 0.000 1.873 129 A HA -0.363 3.957 4.320 0.000 0.000 0.218 129 A C 2.308 179.905 177.584 0.021 0.000 1.193 129 A CA 2.343 54.410 52.037 0.050 0.000 0.629 129 A CB -1.128 17.879 19.000 0.011 0.000 0.826 129 A HN 0.579 nan 8.150 nan 0.000 0.447 130 Q N -0.708 119.087 119.800 -0.008 0.000 2.050 130 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 130 Q C 2.194 178.196 176.000 0.003 0.000 0.980 130 Q CA 1.903 57.699 55.803 -0.013 0.000 0.840 130 Q CB -0.424 28.292 28.738 -0.037 0.000 0.898 130 Q HN 0.592 nan 8.270 nan 0.000 0.424 131 A N 0.725 123.551 122.820 0.011 0.000 1.917 131 A HA -0.213 4.108 4.320 0.000 0.000 0.219 131 A C 2.264 179.869 177.584 0.035 0.000 1.182 131 A CA 2.075 54.128 52.037 0.027 0.000 0.633 131 A CB -1.108 17.922 19.000 0.051 0.000 0.819 131 A HN 0.604 nan 8.150 nan 0.000 0.448 132 A N -0.536 122.312 122.820 0.046 0.000 1.898 132 A HA 0.301 4.621 4.320 0.000 0.000 0.214 132 A C 2.487 180.088 177.584 0.028 0.000 1.183 132 A CA 1.702 53.763 52.037 0.041 0.000 0.622 132 A CB -1.017 18.014 19.000 0.051 0.000 0.824 132 A HN 1.130 nan 8.150 nan 0.000 0.444 133 A N -0.521 122.312 122.820 0.022 0.000 2.024 133 A HA -0.159 4.161 4.320 0.000 0.000 0.220 133 A C 2.163 179.756 177.584 0.014 0.000 1.164 133 A CA 2.069 54.115 52.037 0.015 0.000 0.643 133 A CB -0.386 18.619 19.000 0.007 0.000 0.806 133 A HN 0.435 nan 8.150 nan 0.000 0.451 134 R N -0.354 120.155 120.500 0.014 0.000 2.052 134 R HA 0.130 4.470 4.340 0.000 0.000 0.226 134 R C 2.386 178.695 176.300 0.015 0.000 1.145 134 R CA 1.565 57.672 56.100 0.012 0.000 0.952 134 R CB -0.938 29.368 30.300 0.010 0.000 0.847 134 R HN 0.379 nan 8.270 nan 0.000 0.431 135 A N 0.283 123.113 122.820 0.017 0.000 1.997 135 A HA -0.188 4.132 4.320 0.000 0.000 0.221 135 A C 1.793 179.387 177.584 0.017 0.000 1.172 135 A CA 1.502 53.549 52.037 0.018 0.000 0.645 135 A CB -0.516 18.497 19.000 0.021 0.000 0.813 135 A HN 0.222 nan 8.150 nan 0.000 0.454 136 L N -1.889 119.344 121.223 0.017 0.000 2.062 136 L HA 0.090 4.430 4.340 0.000 0.000 0.202 136 L C 2.253 179.132 176.870 0.016 0.000 1.079 136 L CA 1.406 56.256 54.840 0.017 0.000 0.755 136 L CB -1.186 40.884 42.059 0.018 0.000 0.913 136 L HN 0.348 nan 8.230 nan 0.000 0.445 137 L N -0.314 120.919 121.223 0.016 0.000 2.137 137 L HA -0.258 4.082 4.340 0.000 0.000 0.213 137 L C 2.393 179.272 176.870 0.015 0.000 1.085 137 L CA 1.639 56.490 54.840 0.017 0.000 0.760 137 L CB -0.343 41.726 42.059 0.017 0.000 0.893 137 L HN 0.294 nan 8.230 nan 0.000 0.434 138 E N -0.242 119.966 120.200 0.014 0.000 2.033 138 E HA -0.043 4.307 4.350 0.000 0.000 0.189 138 E C 0.805 177.412 176.600 0.012 0.000 0.979 138 E CA 1.411 57.819 56.400 0.013 0.000 0.802 138 E CB 0.051 29.758 29.700 0.012 0.000 0.763 138 E HN 0.635 nan 8.360 nan 0.000 0.449 139 N N -0.457 118.250 118.700 0.013 0.000 2.535 139 N HA 0.191 4.931 4.740 0.000 0.000 0.294 139 N C -1.211 174.307 175.510 0.012 0.000 1.408 139 N CA -0.052 53.005 53.050 0.012 0.000 0.927 139 N CB 1.341 39.835 38.487 0.011 0.000 1.276 139 N HN -0.123 nan 8.380 nan 0.000 0.505 140 T N -0.355 114.207 114.554 0.013 0.000 2.886 140 T HA 0.109 4.459 4.350 0.000 0.000 0.330 140 T C -0.047 174.662 174.700 0.014 0.000 1.488 140 T CA -0.414 61.694 62.100 0.013 0.000 1.054 140 T CB 2.401 71.277 68.868 0.014 0.000 1.348 140 T HN -0.043 nan 8.240 nan 0.000 0.489 141 E N 1.014 121.222 120.200 0.014 0.000 2.474 141 E HA 0.333 4.683 4.350 0.000 0.000 0.195 141 E C 0.264 176.874 176.600 0.017 0.000 1.039 141 E CA -0.057 56.353 56.400 0.015 0.000 0.881 141 E CB -0.079 29.630 29.700 0.014 0.000 0.970 141 E HN 0.490 nan 8.360 nan 0.000 0.486 142 L N 1.549 122.781 121.223 0.015 0.000 2.529 142 L HA -0.032 4.308 4.340 0.000 0.000 0.287 142 L C 0.880 177.761 176.870 0.019 0.000 1.241 142 L CA 0.004 54.852 54.840 0.014 0.000 0.857 142 L CB 0.164 42.230 42.059 0.012 0.000 1.113 142 L HN 0.156 nan 8.230 nan 0.000 0.504 143 S N 1.915 117.623 115.700 0.015 0.000 2.596 143 S HA 0.189 4.659 4.470 0.000 0.000 0.260 143 S C 1.158 175.770 174.600 0.020 0.000 1.336 143 S CA -0.237 57.977 58.200 0.022 0.000 0.993 143 S CB 1.173 64.368 63.200 -0.008 0.000 0.923 143 S HN 0.699 nan 8.310 nan 0.000 0.567 144 A N 0.838 123.680 122.820 0.037 0.000 1.940 144 A HA -0.129 4.191 4.320 0.000 0.000 0.219 144 A C 2.291 179.878 177.584 0.004 0.000 1.176 144 A CA 1.688 53.745 52.037 0.033 0.000 0.631 144 A CB -0.796 18.244 19.000 0.066 0.000 0.814 144 A HN 0.914 nan 8.150 nan 0.000 0.446 145 R N -0.543 119.943 120.500 -0.024 0.000 2.093 145 R HA -0.072 4.268 4.340 0.000 0.000 0.224 145 R C 1.998 178.288 176.300 -0.018 0.000 1.101 145 R CA 1.459 57.538 56.100 -0.035 0.000 0.979 145 R CB -0.225 30.032 30.300 -0.071 0.000 0.877 145 R HN 0.644 nan 8.270 nan 0.000 0.441 146 E N 0.195 120.386 120.200 -0.014 0.000 2.106 146 E HA -0.135 4.215 4.350 0.000 0.000 0.192 146 E C 1.882 178.487 176.600 0.009 0.000 0.984 146 E CA 1.245 57.644 56.400 -0.001 0.000 0.806 146 E CB 0.069 29.767 29.700 -0.002 0.000 0.750 146 E HN 0.388 nan 8.360 nan 0.000 0.458 147 I N 0.354 120.929 120.570 0.008 0.000 2.277 147 I HA -0.184 3.986 4.170 0.000 0.000 0.243 147 I C 2.499 178.619 176.117 0.005 0.000 1.094 147 I CA 0.752 62.058 61.300 0.011 0.000 1.393 147 I CB -0.302 37.706 38.000 0.013 0.000 1.078 147 I HN 0.097 nan 8.210 nan 0.000 0.417 148 A N 0.485 123.303 122.820 -0.004 0.000 1.892 148 A HA -0.300 4.020 4.320 0.000 0.000 0.218 148 A C 2.295 179.854 177.584 -0.042 0.000 1.188 148 A CA 2.266 54.288 52.037 -0.025 0.000 0.631 148 A CB -0.699 18.284 19.000 -0.029 0.000 0.822 148 A HN 0.497 nan 8.150 nan 0.000 0.447 149 E N -0.481 119.712 120.200 -0.012 0.000 2.046 149 E HA -0.156 4.194 4.350 0.000 0.000 0.190 149 E C 2.021 178.672 176.600 0.084 0.000 0.982 149 E CA 1.252 57.673 56.400 0.036 0.000 0.800 149 E CB -0.058 29.694 29.700 0.088 0.000 0.756 149 E HN 0.614 nan 8.360 nan 0.000 0.449 150 K N -0.022 120.413 120.400 0.058 0.000 2.148 150 K HA -0.061 4.259 4.320 0.000 0.000 0.204 150 K C 2.025 178.658 176.600 0.055 0.000 1.050 150 K CA 0.938 57.263 56.287 0.063 0.000 0.942 150 K CB -0.015 32.509 32.500 0.041 0.000 0.724 150 K HN 0.093 nan 8.250 nan 0.000 0.446 151 A N 1.293 124.131 122.820 0.030 0.000 1.930 151 A HA -0.102 4.218 4.320 0.000 0.000 0.217 151 A C 2.061 179.654 177.584 0.015 0.000 1.175 151 A CA 0.942 52.994 52.037 0.024 0.000 0.627 151 A CB -0.492 18.514 19.000 0.011 0.000 0.815 151 A HN 0.256 nan 8.150 nan 0.000 0.443 152 L N -0.679 120.529 121.223 -0.025 0.000 2.093 152 L HA -0.166 4.174 4.340 0.000 0.000 0.208 152 L C 1.772 178.638 176.870 -0.008 0.000 1.085 152 L CA 1.658 56.442 54.840 -0.093 0.000 0.755 152 L CB -0.323 41.534 42.059 -0.336 0.000 0.904 152 L HN 0.347 nan 8.230 nan 0.000 0.435 153 D N -0.055 120.417 120.400 0.120 0.000 2.144 153 D HA -0.153 4.487 4.640 0.000 0.000 0.200 153 D C 2.260 178.613 176.300 0.089 0.000 0.978 153 D CA 1.270 55.373 54.000 0.171 0.000 0.833 153 D CB 0.047 40.995 40.800 0.247 0.000 0.961 153 D HN 0.404 nan 8.370 nan 0.000 0.470 154 I N 1.333 121.948 120.570 0.075 0.000 2.226 154 I HA -0.264 3.906 4.170 0.000 0.000 0.245 154 I C 2.528 178.664 176.117 0.032 0.000 1.100 154 I CA 0.909 62.245 61.300 0.061 0.000 1.374 154 I CB -0.152 37.884 38.000 0.060 0.000 1.057 154 I HN -0.084 nan 8.210 nan 0.000 0.413 155 A N 0.966 123.810 122.820 0.040 0.000 1.858 155 A HA -0.155 4.165 4.320 0.000 0.000 0.216 155 A C 2.471 180.030 177.584 -0.042 0.000 1.190 155 A CA 1.921 53.998 52.037 0.066 0.000 0.617 155 A CB -1.577 17.487 19.000 0.107 0.000 0.827 155 A HN 0.445 nan 8.150 nan 0.000 0.443 156 G N -0.262 108.458 108.800 -0.133 0.000 2.507 156 G HA2 -0.305 3.655 3.960 0.000 0.000 0.221 156 G HA3 -0.305 3.655 3.960 0.000 0.000 0.221 156 G C 1.083 175.878 174.900 -0.174 0.000 1.119 156 G CA 1.416 46.327 45.100 -0.314 0.000 0.751 156 G HN 0.490 nan 8.290 nan 0.000 0.574 157 D N 0.223 120.608 120.400 -0.024 0.000 2.149 157 D HA -0.008 4.632 4.640 0.000 0.000 0.201 157 D C 2.522 178.799 176.300 -0.038 0.000 0.972 157 D CA 0.512 54.561 54.000 0.082 0.000 0.835 157 D CB -0.004 40.853 40.800 0.095 0.000 0.966 157 D HN 0.425 nan 8.370 nan 0.000 0.476 158 I N -0.172 120.309 120.570 -0.148 0.000 2.628 158 I HA -0.036 4.134 4.170 0.000 0.000 0.255 158 I C 1.114 177.032 176.117 -0.332 0.000 1.119 158 I CA 0.034 61.154 61.300 -0.300 0.000 1.448 158 I CB 0.331 37.995 38.000 -0.560 0.000 1.133 158 I HN -0.046 nan 8.210 nan 0.000 0.438 159 C N 2.387 121.518 119.300 -0.282 0.000 2.566 159 C HA 0.209 4.669 4.460 0.000 0.000 0.393 159 C C 1.941 176.911 174.990 -0.033 0.000 1.309 159 C CA -0.477 58.489 59.018 -0.086 0.000 1.801 159 C CB -0.560 27.250 27.740 0.117 0.000 2.493 159 C HN 0.392 nan 8.230 nan 0.000 0.575 160 I N 3.970 124.510 120.570 -0.050 0.000 2.756 160 I HA -0.091 4.079 4.170 0.000 0.000 0.262 160 I C 0.628 176.566 176.117 -0.297 0.000 1.225 160 I CA 1.350 62.536 61.300 -0.190 0.000 1.472 160 I CB -0.007 37.824 38.000 -0.282 0.000 1.094 160 I HN 0.800 nan 8.210 nan 0.000 0.454 161 Y N 0.051 120.365 120.300 0.023 0.000 2.571 161 Y HA 0.126 4.676 4.550 0.000 0.000 0.275 161 Y C 0.779 176.692 175.900 0.022 0.000 1.179 161 Y CA -0.362 57.755 58.100 0.027 0.000 1.242 161 Y CB 0.146 38.628 38.460 0.036 0.000 1.126 161 Y HN 0.022 nan 8.280 nan 0.000 0.524 162 T N -1.896 112.715 114.554 0.095 0.000 2.916 162 T HA 0.536 4.886 4.350 0.000 0.000 0.298 162 T C -0.591 174.108 174.700 -0.001 0.000 1.031 162 T CA -1.039 61.092 62.100 0.053 0.000 0.993 162 T CB 2.147 71.036 68.868 0.036 0.000 1.045 162 T HN 0.178 nan 8.240 nan 0.000 0.454 163 N N 0.207 118.926 118.700 0.032 0.000 2.563 163 N HA 0.366 5.106 4.740 0.000 0.000 0.288 163 N C -0.352 175.179 175.510 0.034 0.000 1.246 163 N CA -0.949 52.148 53.050 0.079 0.000 0.946 163 N CB 0.133 38.713 38.487 0.154 0.000 1.213 163 N HN 0.680 nan 8.380 nan 0.000 0.578 164 H N -1.738 117.417 119.070 0.142 0.000 2.610 164 H HA 0.275 4.831 4.556 0.000 0.000 0.302 164 H C -1.069 174.300 175.328 0.069 0.000 1.063 164 H CA -0.548 55.570 56.048 0.117 0.000 1.159 164 H CB -0.758 29.009 29.762 0.009 0.000 1.427 164 H HN 0.427 nan 8.280 nan 0.000 0.553 165 F N 2.113 122.159 119.950 0.161 0.000 2.411 165 F HA 0.299 4.826 4.527 0.000 0.000 0.355 165 F C -0.325 175.646 175.800 0.285 0.000 1.117 165 F CA -0.786 57.285 58.000 0.119 0.000 1.139 165 F CB 0.280 39.329 39.000 0.081 0.000 1.120 165 F HN 0.143 nan 8.300 nan 0.000 0.493 166 H N 2.513 121.197 119.070 -0.643 0.000 2.595 166 H HA 0.617 5.173 4.556 0.000 0.000 0.346 166 H C -0.658 174.345 175.328 -0.542 0.000 1.181 166 H CA -1.619 54.181 56.048 -0.413 0.000 1.242 166 H CB 1.809 31.427 29.762 -0.240 0.000 1.652 166 H HN 0.513 nan 8.280 nan 0.000 0.548 167 T N 2.316 116.805 114.554 -0.108 0.000 3.348 167 T HA 0.431 4.781 4.350 0.000 0.000 0.328 167 T C -0.103 174.571 174.700 -0.043 0.000 0.913 167 T CA -0.511 61.551 62.100 -0.063 0.000 1.043 167 T CB 0.175 69.076 68.868 0.055 0.000 1.021 167 T HN 0.314 nan 8.240 nan 0.000 0.461 168 I N 2.034 122.581 120.570 -0.038 0.000 2.562 168 I HA 0.643 4.813 4.170 0.000 0.000 0.301 168 I C -0.222 175.883 176.117 -0.019 0.000 1.003 168 I CA -1.038 60.242 61.300 -0.033 0.000 1.127 168 I CB 1.914 39.895 38.000 -0.032 0.000 1.304 168 I HN 0.356 nan 8.210 nan 0.000 0.446 169 E N 3.477 123.669 120.200 -0.013 0.000 2.343 169 E HA 0.550 4.900 4.350 0.000 0.000 0.270 169 E C -1.348 175.253 176.600 0.002 0.000 0.895 169 E CA -0.638 55.760 56.400 -0.003 0.000 0.767 169 E CB 3.197 32.900 29.700 0.004 0.000 1.248 169 E HN 0.574 nan 8.360 nan 0.000 0.440 170 E N 0.847 121.052 120.200 0.008 0.000 2.433 170 E HA 0.633 4.983 4.350 0.000 0.000 0.273 170 E C -1.638 174.991 176.600 0.048 0.000 0.950 170 E CA -0.782 55.627 56.400 0.016 0.000 0.796 170 E CB 1.773 31.457 29.700 -0.026 0.000 1.330 170 E HN 0.144 nan 8.360 nan 0.000 0.455 171 L N 1.328 122.596 121.223 0.074 0.000 2.516 171 L HA 0.423 4.764 4.340 0.000 0.000 0.267 171 L C -1.493 175.409 176.870 0.053 0.000 0.957 171 L CA -0.072 54.834 54.840 0.111 0.000 0.860 171 L CB 2.136 44.306 42.059 0.186 0.000 1.265 171 L HN 0.419 nan 8.230 nan 0.000 0.403 172 S N 3.233 118.952 115.700 0.033 0.000 2.501 172 S HA 0.889 5.360 4.470 0.000 0.000 0.301 172 S C -1.298 173.221 174.600 -0.134 0.000 1.096 172 S CA -0.395 57.730 58.200 -0.124 0.000 1.063 172 S CB 1.335 64.573 63.200 0.064 0.000 1.042 172 S HN 0.492 nan 8.310 nan 0.000 0.494 173 Y N 0.000 120.283 120.300 -0.028 0.000 2.660 173 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 173 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 173 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758