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_M 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 1.206 115.756 114.554 -0.006 0.000 3.237 2 T HA 0.602 4.952 4.350 -0.000 0.000 0.319 2 T C -0.965 173.700 174.700 -0.057 0.000 1.037 2 T CA -0.570 61.519 62.100 -0.017 0.000 1.048 2 T CB 0.711 69.582 68.868 0.005 0.000 1.081 2 T HN 0.747 nan 8.240 nan 0.000 0.455 3 I N 2.788 123.326 120.570 -0.054 0.000 2.433 3 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 3 I C -0.746 175.342 176.117 -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 4.164 124.043 119.914 -0.057 0.000 2.482 4 V HA 0.343 4.463 4.120 -0.000 0.000 0.295 4 V C -0.200 175.875 176.094 -0.030 0.000 1.026 4 V CA -0.533 61.741 62.300 -0.043 0.000 0.856 4 V CB 1.599 33.390 31.823 -0.053 0.000 1.001 4 V HN 0.787 nan 8.190 nan 0.000 0.424 5 S N 4.113 119.807 115.700 -0.011 0.000 2.475 5 S HA 0.886 5.356 4.470 -0.000 0.000 0.298 5 S C -0.800 173.807 174.600 0.011 0.000 1.119 5 S CA -0.360 57.843 58.200 0.004 0.000 1.085 5 S CB 1.584 64.794 63.200 0.017 0.000 1.028 5 S HN 0.546 nan 8.310 nan 0.000 0.489 6 V N 4.480 124.407 119.914 0.021 0.000 3.007 6 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 6 V C -0.429 175.697 176.094 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 34.020 31.823 0.021 0.000 1.033 6 V HN 0.908 nan 8.190 nan 0.000 0.429 7 R N 2.956 123.493 120.500 0.062 0.000 2.500 7 R HA 0.652 4.991 4.340 -0.000 0.000 0.299 7 R C -1.071 175.279 176.300 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 31.771 30.300 0.107 0.000 1.177 7 R HN 0.840 nan 8.270 nan 0.000 0.455 8 R N 4.496 125.046 120.500 0.084 0.000 2.574 8 R HA 0.316 4.656 4.340 -0.000 0.000 0.288 8 R C -0.347 175.979 176.300 0.042 0.000 1.004 8 R CA -0.340 55.798 56.100 0.064 0.000 0.895 8 R CB 0.944 31.278 30.300 0.057 0.000 1.191 8 R HN 0.960 nan 8.270 nan 0.000 0.444 9 N N 1.722 120.436 118.700 0.023 0.000 1.404 9 N HA -0.231 4.509 4.740 -0.000 0.000 0.158 9 N C 0.493 175.940 175.510 -0.105 0.000 0.802 9 N CA 1.820 54.848 53.050 -0.037 0.000 1.056 9 N CB -1.324 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 0.744 109.284 108.800 -0.433 0.000 3.434 10 G HA2 0.218 4.178 3.960 -0.000 0.000 0.258 10 G HA3 0.218 4.178 3.960 -0.000 0.000 0.258 10 G C -0.307 173.770 174.900 -1.372 0.000 1.128 10 G CA 0.102 44.705 45.100 -0.828 0.000 0.792 10 G HN 0.489 nan 8.290 nan 0.000 0.539 11 H N -0.844 117.963 119.070 -0.437 0.000 2.690 11 H HA 0.626 5.182 4.556 -0.000 0.000 0.368 11 H C -1.284 173.994 175.328 -0.084 0.000 1.150 11 H CA -0.794 55.074 56.048 -0.301 0.000 1.174 11 H CB 2.460 32.126 29.762 -0.159 0.000 1.684 11 H HN -0.046 nan 8.280 nan 0.000 0.538 12 V N 3.183 123.171 119.914 0.122 0.000 2.733 12 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 12 V C -0.863 175.289 176.094 0.096 0.000 1.084 12 V CA -0.598 61.788 62.300 0.142 0.000 0.905 12 V CB 1.657 33.611 31.823 0.218 0.000 1.010 12 V HN 0.656 nan 8.190 nan 0.000 0.424 13 V N 4.521 124.473 119.914 0.062 0.000 3.126 13 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 13 V C -0.821 175.286 176.094 0.022 0.000 1.138 13 V CA -0.878 61.441 62.300 0.033 0.000 1.034 13 V CB 2.330 34.156 31.823 0.005 0.000 1.075 13 V HN 0.768 nan 8.190 nan 0.000 0.442 14 I N 1.477 122.050 120.570 0.006 0.000 2.529 14 I HA 0.743 4.913 4.170 -0.000 0.000 0.284 14 I C -0.149 175.949 176.117 -0.031 0.000 1.088 14 I CA -0.525 60.773 61.300 -0.004 0.000 1.062 14 I CB 1.695 39.703 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 -0.267 177.235 177.584 -0.137 0.000 1.117 15 A CA -0.546 51.422 52.037 -0.114 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 0.461 109.170 108.800 -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 -1.137 173.705 174.900 -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 -1.123 119.254 120.400 -0.038 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 -1.452 107.544 108.800 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 0.379 175.299 174.900 0.033 0.000 1.014 18 G CA -0.257 44.978 45.100 0.225 0.000 0.833 18 G HN 0.484 nan 8.290 nan 0.000 0.514 19 Q N 0.843 120.684 119.800 0.069 0.000 2.327 19 Q HA 0.615 4.955 4.340 -0.000 0.000 0.254 19 Q C -0.696 175.333 176.000 0.047 0.000 0.952 19 Q CA -0.305 55.526 55.803 0.046 0.000 0.884 19 Q CB 1.210 29.989 28.738 0.068 0.000 1.224 19 Q HN 0.159 nan 8.270 nan 0.000 0.422 20 A N 3.186 126.032 122.820 0.043 0.000 2.359 20 A HA 0.605 4.925 4.320 -0.000 0.000 0.303 20 A C -0.934 176.693 177.584 0.072 0.000 1.066 20 A CA -0.537 51.535 52.037 0.059 0.000 0.730 20 A CB 1.908 20.934 19.000 0.043 0.000 1.211 20 A HN 0.693 nan 8.150 nan 0.000 0.439 21 T N 2.048 116.668 114.554 0.111 0.000 2.912 21 T HA 0.706 5.056 4.350 -0.000 0.000 0.288 21 T C -0.865 173.903 174.700 0.113 0.000 1.030 21 T CA -0.424 61.755 62.100 0.132 0.000 1.020 21 T CB 1.337 70.361 68.868 0.260 0.000 1.056 21 T HN 0.631 nan 8.240 nan 0.000 0.480 22 L N 1.855 123.136 121.223 0.097 0.000 2.482 22 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 22 L C 0.720 177.637 176.870 0.079 0.000 0.967 22 L CA 0.107 54.993 54.840 0.076 0.000 0.851 22 L CB 0.460 42.549 42.059 0.050 0.000 1.242 22 L HN 0.936 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 -0.367 3.593 3.960 -0.000 0.000 0.306 23 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.306 23 G C 0.400 175.362 174.900 0.105 0.000 1.172 23 G CA 0.602 45.753 45.100 0.085 0.000 0.966 23 G HN 0.686 nan 8.290 nan 0.000 0.542 24 N N 1.745 120.478 118.700 0.055 0.000 2.197 24 N HA 0.258 4.998 4.740 -0.000 0.000 0.228 24 N C 0.324 175.829 175.510 -0.007 0.000 1.212 24 N CA 1.070 54.131 53.050 0.017 0.000 0.883 24 N CB 1.041 39.532 38.487 0.006 0.000 1.107 24 N HN 1.000 nan 8.380 nan 0.000 0.519 25 T N -2.048 112.515 114.554 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 71.151 68.868 0.010 0.000 1.022 25 T HN -0.243 nan 8.240 nan 0.000 0.466 26 V N 4.344 124.261 119.914 0.004 0.000 2.408 26 V HA 0.177 4.297 4.120 -0.000 0.000 0.267 26 V C 1.427 177.528 176.094 0.010 0.000 1.047 26 V CA -0.395 61.912 62.300 0.011 0.000 0.937 26 V CB 0.390 32.214 31.823 0.002 0.000 0.999 26 V HN 0.956 nan 8.190 nan 0.000 0.472 27 M N 2.920 122.531 119.600 0.019 0.000 2.098 27 M HA 0.044 4.523 4.480 -0.000 0.000 0.262 27 M C 1.061 177.359 176.300 -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 0.557 nan 8.290 nan 0.000 0.414 28 K N -1.348 119.047 120.400 -0.009 0.000 2.482 28 K HA 0.428 4.748 4.320 -0.000 0.000 0.257 28 K C -0.121 176.446 176.600 -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 -0.043 0.000 1.359 28 K HN 0.071 nan 8.250 nan 0.000 0.441 29 G N 0.722 109.457 108.800 -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 -0.093 174.609 174.900 -0.330 0.000 1.011 29 G CA -0.174 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 -0.110 118.290 118.700 -0.500 0.000 2.416 30 N HA 0.281 5.021 4.740 -0.000 0.000 0.267 30 N C -0.332 174.773 175.510 -0.674 0.000 1.294 30 N CA -0.357 51.996 53.050 -1.161 0.000 0.891 30 N CB 1.059 38.968 38.487 -0.964 0.000 1.238 30 N HN -0.088 nan 8.380 nan 0.000 0.508 31 V N 0.832 120.570 119.914 -0.292 0.000 2.673 31 V HA -0.023 4.097 4.120 -0.000 0.000 0.303 31 V C 0.788 176.916 176.094 0.057 0.000 1.046 31 V CA -0.103 62.160 62.300 -0.063 0.000 1.126 31 V CB 0.834 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 3.804 124.283 120.400 0.132 0.000 2.231 32 K HA 0.230 4.550 4.320 -0.000 0.000 0.275 32 K C 0.452 177.153 176.600 0.167 0.000 1.105 32 K CA -0.457 55.951 56.287 0.202 0.000 0.931 32 K CB 0.318 32.934 32.500 0.193 0.000 1.296 32 K HN 0.491 nan 8.250 nan 0.000 0.446 33 K N 1.158 121.542 120.400 -0.026 0.000 2.400 33 K HA 0.082 4.402 4.320 -0.000 0.000 0.194 33 K C -0.023 176.482 176.600 -0.158 0.000 1.033 33 K CA 0.258 56.282 56.287 -0.438 0.000 1.021 33 K CB 0.583 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 1.162 121.098 119.914 0.037 0.000 2.864 34 V HA 0.588 4.708 4.120 -0.000 0.000 0.314 34 V C -0.509 175.619 176.094 0.055 0.000 1.073 34 V CA -1.059 61.272 62.300 0.052 0.000 0.956 34 V CB 2.051 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 2.061 122.540 120.500 -0.036 0.000 2.728 35 R HA 0.662 5.002 4.340 -0.000 0.000 0.274 35 R C -1.519 174.712 176.300 -0.113 0.000 1.030 35 R CA -1.170 54.887 56.100 -0.072 0.000 0.876 35 R CB 1.629 31.877 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 -0.802 175.487 176.300 -0.019 0.000 0.980 36 R CA -0.874 55.210 56.100 -0.026 0.000 0.934 36 R CB 0.951 31.256 30.300 0.008 0.000 1.101 36 R HN 0.296 nan 8.270 nan 0.000 0.469 37 L N 1.143 122.385 121.223 0.032 0.000 2.341 37 L HA 0.317 4.657 4.340 -0.000 0.000 0.254 37 L C -0.568 176.408 176.870 0.177 0.000 1.040 37 L CA -0.887 54.005 54.840 0.087 0.000 0.837 37 L CB 0.440 42.564 42.059 0.108 0.000 1.425 37 L HN 0.578 nan 8.230 nan 0.000 0.414 38 Y N 2.510 122.806 120.300 -0.006 0.000 3.027 38 Y HA -0.331 4.219 4.550 -0.000 0.000 0.195 38 Y C 0.387 176.283 175.900 -0.007 0.000 1.381 38 Y CA 0.589 58.674 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 0.884 119.529 118.700 -0.092 0.000 2.738 39 N HA -0.222 4.517 4.740 -0.000 0.000 0.249 39 N C -0.097 175.393 175.510 -0.033 0.000 1.047 39 N CA 1.225 54.211 53.050 -0.107 0.000 0.707 39 N CB -0.834 37.518 38.487 -0.224 0.000 0.937 39 N HN 0.716 nan 8.380 nan 0.000 0.545 40 D N -2.494 117.917 120.400 0.019 0.000 3.067 40 D HA -0.235 4.405 4.640 -0.000 0.000 0.216 40 D C 0.955 177.298 176.300 0.071 0.000 1.162 40 D CA 1.333 55.357 54.000 0.040 0.000 0.960 40 D CB -0.252 40.562 40.800 0.023 0.000 1.129 40 D HN 0.547 nan 8.370 nan 0.000 0.408 41 K N -0.060 120.401 120.400 0.102 0.000 2.228 41 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 41 K C 1.009 177.711 176.600 0.170 0.000 1.051 41 K CA 0.543 56.920 56.287 0.151 0.000 0.960 41 K CB 0.647 33.282 32.500 0.225 0.000 0.743 41 K HN 0.118 nan 8.250 nan 0.000 0.458 42 V N 3.428 123.450 119.914 0.181 0.000 2.495 42 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 42 V C 0.010 176.173 176.094 0.115 0.000 1.031 42 V CA -1.080 61.316 62.300 0.160 0.000 0.871 42 V CB 1.593 33.531 31.823 0.191 0.000 0.988 42 V HN 0.122 nan 8.190 nan 0.000 0.432 43 I N 2.204 122.832 120.570 0.097 0.000 2.441 43 I HA 1.013 5.183 4.170 -0.000 0.000 0.295 43 I C -0.153 175.988 176.117 0.039 0.000 0.994 43 I CA -0.430 60.899 61.300 0.048 0.000 1.144 43 I CB 1.804 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 3.871 126.671 122.820 -0.034 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 0.001 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 -1.144 174.036 174.900 0.465 0.000 1.336 45 G CA -0.466 44.792 45.100 0.263 0.000 0.953 45 G HN 1.575 nan 8.290 nan 0.000 0.482 46 F N -0.415 119.708 119.950 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 -1.892 56.200 58.000 0.154 0.000 0.923 46 F CB 2.123 41.157 39.000 0.057 0.000 1.230 46 F HN 0.704 nan 8.300 nan 0.000 0.450 47 A N 2.766 125.672 122.820 0.142 0.000 2.293 47 A HA 0.904 5.224 4.320 -0.000 0.000 0.312 47 A C 0.205 177.897 177.584 0.179 0.000 1.309 47 A CA 0.093 52.163 52.037 0.054 0.000 0.839 47 A CB -0.027 18.989 19.000 0.028 0.000 1.155 47 A HN 2.237 nan 8.150 nan 0.000 0.501 48 G N 0.973 109.918 108.800 0.242 0.000 2.288 48 G HA2 0.455 4.415 3.960 -0.000 0.000 0.227 48 G HA3 0.455 4.415 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 0.221 0.000 1.057 48 G HN 1.645 nan 8.290 nan 0.000 0.470 49 G N 0.371 109.255 108.800 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 1.158 176.055 174.900 -0.005 0.000 1.103 49 G CA 1.110 46.249 45.100 0.064 0.000 1.014 49 G HN 1.346 nan 8.290 nan 0.000 0.418 50 T N 1.595 116.200 114.554 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 0.130 69.086 68.868 0.147 0.000 0.904 50 T HN 0.683 nan 8.240 nan 0.000 0.540 51 A N 1.145 123.895 122.820 -0.115 0.000 2.026 51 A HA 0.195 4.515 4.320 -0.000 0.000 0.198 51 A C 1.791 179.334 177.584 -0.069 0.000 1.390 51 A CA 0.063 52.081 52.037 -0.031 0.000 0.915 51 A CB 0.098 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 55.506 54.000 -0.198 0.000 0.846 52 D CB -0.466 40.246 40.800 -0.147 0.000 0.941 52 D HN 0.435 nan 8.370 nan 0.000 0.456 53 A N 0.880 123.389 122.820 -0.519 0.000 1.851 53 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 53 A C 2.092 179.324 177.584 -0.587 0.000 1.195 53 A CA 1.287 52.782 52.037 -0.904 0.000 0.622 53 A CB -1.155 16.899 19.000 -1.576 0.000 0.831 53 A HN 0.189 nan 8.150 nan 0.000 0.444 54 F N 1.627 121.330 119.950 -0.412 0.000 2.045 54 F HA -0.269 4.257 4.527 -0.000 0.000 0.297 54 F C 2.528 178.249 175.800 -0.132 0.000 1.114 54 F CA 2.426 60.346 58.000 -0.135 0.000 1.207 54 F CB -1.216 37.715 39.000 -0.114 0.000 0.964 54 F HN 0.262 nan 8.300 nan 0.000 0.486 55 T N 1.809 116.219 114.554 -0.240 0.000 2.665 55 T HA -0.227 4.123 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 1.905 63.802 62.100 -0.338 0.000 1.151 55 T CB -0.663 68.046 68.868 -0.264 0.000 0.862 55 T HN 0.260 nan 8.240 nan 0.000 0.438 56 L N -0.414 120.566 121.223 -0.404 0.000 1.994 56 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 56 L C 2.445 179.188 176.870 -0.213 0.000 1.071 56 L CA 1.416 55.974 54.840 -0.470 0.000 0.745 56 L CB -0.636 40.948 42.059 -0.792 0.000 0.892 56 L HN 0.187 nan 8.230 nan 0.000 0.431 57 F N 0.623 120.513 119.950 -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 1.731 59.761 58.000 0.051 0.000 1.274 57 F CB -0.758 38.288 39.000 0.077 0.000 1.009 57 F HN 0.162 nan 8.300 nan 0.000 0.485 58 E N 0.643 120.931 120.200 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 1.053 57.472 56.400 0.031 0.000 0.799 58 E CB -0.765 28.847 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 1.937 56.760 54.840 -0.028 0.000 0.749 59 L CB -1.070 40.946 42.059 -0.071 0.000 0.893 59 L HN 0.311 nan 8.230 nan 0.000 0.432 60 F N 1.025 120.935 119.950 -0.066 0.000 2.095 60 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 60 F C 2.517 178.286 175.800 -0.051 0.000 1.104 60 F CA 2.190 60.161 58.000 -0.048 0.000 1.232 60 F CB -0.658 38.352 39.000 0.016 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 -0.232 4.118 4.350 -0.000 0.000 0.199 61 E C 2.298 178.831 176.600 -0.113 0.000 1.023 61 E CA 0.487 56.786 56.400 -0.169 0.000 0.859 61 E CB -0.174 29.557 29.700 0.053 0.000 0.780 61 E HN 0.448 nan 8.360 nan 0.000 0.523 62 R N -0.045 120.396 120.500 -0.099 0.000 2.173 62 R HA -0.015 4.325 4.340 -0.000 0.000 0.208 62 R C 1.779 178.016 176.300 -0.104 0.000 1.035 62 R CA 0.278 56.346 56.100 -0.054 0.000 1.004 62 R CB 0.264 30.545 30.300 -0.031 0.000 0.917 62 R HN -0.079 nan 8.270 nan 0.000 0.462 63 K N 0.899 121.153 120.400 -0.244 0.000 2.007 63 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 63 K C 2.052 178.388 176.600 -0.440 0.000 1.047 63 K CA 0.977 57.000 56.287 -0.441 0.000 0.937 63 K CB -0.382 31.872 32.500 -0.409 0.000 0.718 63 K HN 0.222 nan 8.250 nan 0.000 0.438 64 L N 1.552 122.452 121.223 -0.538 0.000 2.261 64 L HA -0.167 4.173 4.340 -0.000 0.000 0.216 64 L C 2.350 179.080 176.870 -0.234 0.000 1.114 64 L CA 0.841 55.319 54.840 -0.605 0.000 0.777 64 L CB -0.331 40.992 42.059 -1.227 0.000 0.910 64 L HN 0.181 nan 8.230 nan 0.000 0.440 65 E N 0.140 120.330 120.200 -0.016 0.000 1.997 65 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 65 E C 1.077 177.784 176.600 0.177 0.000 1.011 65 E CA 1.473 57.977 56.400 0.172 0.000 0.847 65 E CB -0.121 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 0.778 120.509 119.600 0.217 0.000 3.494 66 M HA 0.077 4.557 4.480 -0.000 0.000 0.213 66 M C -1.146 175.153 176.300 -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 32.459 32.600 0.028 0.000 1.138 66 M HN 0.107 nan 8.290 nan 0.000 0.615 67 H N -1.637 117.430 119.070 -0.006 0.000 3.411 67 H HA 0.239 4.795 4.556 -0.000 0.000 0.232 67 H C 0.636 175.967 175.328 0.006 0.000 1.322 67 H CA 0.174 56.219 56.048 -0.005 0.000 1.077 67 H CB 0.053 29.804 29.762 -0.019 0.000 2.741 67 H HN 0.419 nan 8.280 nan 0.000 0.596 68 Q N 0.664 120.521 119.800 0.094 0.000 1.914 68 Q HA -0.285 4.055 4.340 -0.000 0.000 0.217 68 Q C 1.273 177.344 176.000 0.118 0.000 2.819 68 Q CA 3.451 59.309 55.803 0.093 0.000 0.438 68 Q CB -1.562 27.219 28.738 0.071 0.000 0.787 68 Q HN 0.769 nan 8.270 nan 0.000 0.466 69 G N -1.881 106.959 108.800 0.067 0.000 4.660 69 G HA2 0.035 3.995 3.960 -0.000 0.000 0.217 69 G HA3 0.035 3.995 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 45.144 45.100 -0.083 0.000 0.852 69 G HN 0.680 nan 8.290 nan 0.000 0.640 70 H N 2.605 121.646 119.070 -0.048 0.000 3.282 70 H HA 0.129 4.685 4.556 -0.000 0.000 0.242 70 H C 1.799 177.102 175.328 -0.041 0.000 0.880 70 H CA 0.053 56.087 56.048 -0.023 0.000 1.392 70 H CB 0.295 30.065 29.762 0.013 0.000 1.525 70 H HN 0.102 nan 8.280 nan 0.000 0.515 71 L N 4.879 125.945 121.223 -0.261 0.000 1.978 71 L HA -0.245 4.095 4.340 -0.000 0.000 0.218 71 L C 1.804 178.578 176.870 -0.160 0.000 1.075 71 L CA 1.942 56.686 54.840 -0.160 0.000 0.767 71 L CB -0.730 41.273 42.059 -0.094 0.000 0.890 71 L HN 0.567 nan 8.230 nan 0.000 0.434 72 V N 0.354 120.021 119.914 -0.413 0.000 2.287 72 V HA -0.342 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 2.316 64.475 62.300 -0.236 0.000 1.027 72 V CB -0.751 30.918 31.823 -0.258 0.000 0.646 72 V HN 0.506 nan 8.190 nan 0.000 0.447 73 K N 0.424 120.859 120.400 0.058 0.000 2.002 73 K HA -0.176 4.144 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 1.686 58.105 56.287 0.219 0.000 0.930 73 K CB -0.411 32.334 32.500 0.409 0.000 0.714 73 K HN 0.403 nan 8.250 nan 0.000 0.438 74 A N 0.787 123.618 122.820 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 0.129 0.000 1.164 74 A CA 1.771 53.745 52.037 -0.105 0.000 0.644 74 A CB -0.603 18.219 19.000 -0.298 0.000 0.805 74 A HN 0.527 nan 8.150 nan 0.000 0.449 75 A N -0.576 122.380 122.820 0.228 0.000 1.897 75 A HA 0.078 4.397 4.320 -0.000 0.000 0.215 75 A C 2.111 179.772 177.584 0.128 0.000 1.181 75 A CA 1.593 53.777 52.037 0.246 0.000 0.620 75 A CB -0.694 18.386 19.000 0.132 0.000 0.821 75 A HN 0.426 nan 8.150 nan 0.000 0.443 76 V N 0.206 120.175 119.914 0.091 0.000 2.667 76 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 76 V C 2.230 178.368 176.094 0.074 0.000 1.065 76 V CA 1.620 63.962 62.300 0.070 0.000 1.083 76 V CB -0.678 31.181 31.823 0.062 0.000 0.692 76 V HN 0.461 nan 8.190 nan 0.000 0.468 77 E N 0.068 120.309 120.200 0.068 0.000 2.208 77 E HA -0.114 4.236 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 -0.018 29.668 29.700 -0.024 0.000 0.763 77 E HN 0.508 nan 8.360 nan 0.000 0.478 78 L N 0.732 122.020 121.223 0.108 0.000 2.049 78 L HA 0.081 4.421 4.340 -0.000 0.000 0.203 78 L C 2.204 179.201 176.870 0.213 0.000 1.074 78 L CA 1.895 56.826 54.840 0.151 0.000 0.749 78 L CB -0.778 41.414 42.059 0.222 0.000 0.907 78 L HN -0.015 nan 8.230 nan 0.000 0.439 79 A N -0.406 122.545 122.820 0.218 0.000 2.024 79 A HA -0.281 4.039 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 2.049 54.220 52.037 0.223 0.000 0.643 79 A CB -0.672 18.376 19.000 0.080 0.000 0.806 79 A HN 0.548 nan 8.150 nan 0.000 0.451 80 K N -0.451 120.015 120.400 0.109 0.000 1.985 80 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 80 K C 1.444 178.102 176.600 0.097 0.000 1.047 80 K CA 1.789 58.121 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 -0.242 120.226 120.400 0.114 0.000 2.144 81 D HA -0.187 4.453 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 0.667 54.731 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 2.227 123.516 121.300 -0.019 0.000 2.333 82 W HA -0.101 4.559 4.660 0.000 0.000 0.316 82 W C 2.227 178.730 176.519 -0.027 0.000 1.215 82 W CA 1.111 58.438 57.345 -0.029 0.000 1.278 82 W CB -0.716 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 -0.446 120.134 120.500 0.133 0.000 2.235 83 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 83 R C 1.934 178.253 176.300 0.032 0.000 1.059 83 R CA 1.645 57.734 56.100 -0.019 0.000 0.997 83 R CB -0.025 30.219 30.300 -0.093 0.000 0.884 83 R HN 0.126 nan 8.270 nan 0.000 0.462 84 T N 0.004 114.598 114.554 0.066 0.000 3.266 84 T HA -0.020 4.330 4.350 -0.000 0.000 0.215 84 T C 0.013 174.746 174.700 0.055 0.000 0.957 84 T CA -0.040 62.089 62.100 0.048 0.000 1.730 84 T CB -0.362 68.532 68.868 0.044 0.000 1.427 84 T HN 0.099 nan 8.240 nan 0.000 0.445 85 D N 1.851 122.286 120.400 0.058 0.000 2.973 85 D HA -0.080 4.560 4.640 -0.000 0.000 0.214 85 D C 1.456 177.786 176.300 0.050 0.000 1.079 85 D CA 0.239 54.266 54.000 0.046 0.000 0.797 85 D CB 0.353 41.175 40.800 0.038 0.000 1.168 85 D HN 0.430 nan 8.370 nan 0.000 0.515 86 R N 3.406 123.926 120.500 0.033 0.000 2.091 86 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 86 R C 1.711 178.030 176.300 0.032 0.000 1.136 86 R CA 1.120 57.237 56.100 0.030 0.000 0.959 86 R CB -0.297 30.014 30.300 0.018 0.000 0.856 86 R HN 0.435 nan 8.270 nan 0.000 0.437 87 M N 0.930 120.542 119.600 0.020 0.000 2.200 87 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 87 M C 2.342 178.651 176.300 0.015 0.000 1.074 87 M CA 1.676 56.980 55.300 0.006 0.000 1.098 87 M CB -0.476 32.116 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 4.103 4.340 -0.000 0.000 0.213 88 L C 2.528 179.519 176.870 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 1.628 57.839 56.100 0.184 0.000 0.988 89 R CB -0.209 30.144 30.300 0.088 0.000 0.871 89 R HN 0.271 nan 8.270 nan 0.000 0.458 90 K N 1.404 121.865 120.400 0.103 0.000 2.025 90 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 90 K C 0.518 177.170 176.600 0.087 0.000 1.049 90 K CA 0.944 57.273 56.287 0.069 0.000 0.933 90 K CB -0.401 32.122 32.500 0.037 0.000 0.714 90 K HN 0.260 nan 8.250 nan 0.000 0.438 91 L N 1.835 123.117 121.223 0.099 0.000 2.426 91 L HA 0.252 4.592 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 -0.268 54.627 54.840 0.092 0.000 0.836 91 L CB 0.302 42.349 42.059 -0.018 0.000 1.112 91 L HN 0.146 nan 8.230 nan 0.000 0.465 92 E N 1.850 122.148 120.200 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 -1.073 55.448 56.400 0.203 0.000 0.772 92 E CB 1.944 31.704 29.700 0.101 0.000 1.155 92 E HN 1.049 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 0.354 4.674 4.320 -0.000 0.000 0.298 93 A C -1.709 176.060 177.584 0.308 0.000 1.013 93 A CA -0.862 51.313 52.037 0.231 0.000 0.707 93 A CB 0.825 19.896 19.000 0.118 0.000 1.276 93 A HN 0.593 nan 8.150 nan 0.000 0.414 94 L N 1.798 123.139 121.223 0.196 0.000 2.276 94 L HA 0.532 4.872 4.340 -0.000 0.000 0.286 94 L C -0.550 176.423 176.870 0.173 0.000 1.061 94 L CA -0.388 54.549 54.840 0.161 0.000 0.807 94 L CB 1.197 43.302 42.059 0.077 0.000 1.177 94 L HN 0.677 nan 8.230 nan 0.000 0.429 95 L N 3.700 125.031 121.223 0.181 0.000 2.296 95 L HA 0.666 5.006 4.340 -0.000 0.000 0.286 95 L C -0.202 176.720 176.870 0.087 0.000 1.023 95 L CA -0.342 54.574 54.840 0.127 0.000 0.812 95 L CB 1.691 43.792 42.059 0.071 0.000 1.223 95 L HN 0.681 nan 8.230 nan 0.000 0.421 96 A N 4.824 127.710 122.820 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 20.443 19.000 0.056 0.000 1.144 96 A HN 0.426 nan 8.150 nan 0.000 0.472 97 V N 2.469 122.390 119.914 0.011 0.000 2.604 97 V HA 0.879 4.999 4.120 -0.000 0.000 0.305 97 V C 0.136 176.255 176.094 0.043 0.000 1.043 97 V CA 0.234 62.545 62.300 0.019 0.000 0.888 97 V CB 1.602 33.367 31.823 -0.095 0.000 0.995 97 V HN 1.418 nan 8.190 nan 0.000 0.429 98 A N 4.805 127.669 122.820 0.073 0.000 2.414 98 A HA 1.013 5.333 4.320 -0.000 0.000 0.278 98 A C -0.845 176.796 177.584 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 20.823 19.000 0.076 0.000 1.389 98 A HN 1.154 nan 8.150 nan 0.000 0.452 99 D N -1.700 118.753 120.400 0.087 0.000 2.983 99 D HA -0.022 4.618 4.640 -0.000 0.000 0.269 99 D C 0.116 176.436 176.300 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 0.179 120.390 120.200 0.018 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 3.011 59.226 56.400 -0.308 0.000 0.930 100 E CB -0.142 29.432 29.700 -0.210 0.000 0.791 100 E HN 0.609 nan 8.360 nan 0.000 0.467 101 T N -0.080 114.351 114.554 -0.206 0.000 2.564 101 T HA 0.072 4.422 4.350 -0.000 0.000 0.259 101 T C 0.488 175.122 174.700 -0.111 0.000 1.087 101 T CA 1.239 63.248 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 0.436 123.219 122.820 -0.063 0.000 2.608 102 A HA 0.619 4.939 4.320 -0.000 0.000 0.292 102 A C -0.822 176.761 177.584 -0.002 0.000 1.066 102 A CA -0.820 51.200 52.037 -0.028 0.000 0.676 102 A CB 1.158 20.140 19.000 -0.031 0.000 1.277 102 A HN 0.377 nan 8.150 nan 0.000 0.413 103 S N 0.073 115.781 115.700 0.014 0.000 2.565 103 S HA 0.868 5.338 4.470 -0.000 0.000 0.290 103 S C -0.458 174.146 174.600 0.007 0.000 1.150 103 S CA -0.471 57.742 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 -1.196 120.029 121.223 0.003 0.000 2.720 104 L HA 0.725 5.065 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 1.604 122.166 120.570 -0.013 0.000 2.412 105 I HA 0.572 4.742 4.170 -0.000 0.000 0.296 105 I C -0.670 175.439 176.117 -0.012 0.000 0.987 105 I CA -0.490 60.804 61.300 -0.009 0.000 1.180 105 I CB 1.699 39.691 38.000 -0.012 0.000 1.340 105 I HN 0.453 nan 8.210 nan 0.000 0.455 106 I N 4.597 125.175 120.570 0.014 0.000 2.509 106 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 106 I C 0.037 176.189 176.117 0.057 0.000 1.020 106 I CA -0.393 60.936 61.300 0.048 0.000 1.088 106 I CB 2.236 40.297 38.000 0.103 0.000 1.267 106 I HN 0.610 nan 8.210 nan 0.000 0.430 107 T N 0.492 114.937 114.554 -0.182 0.000 2.888 107 T HA 0.447 4.797 4.350 -0.000 0.000 0.288 107 T C 0.977 174.861 174.700 -1.359 0.000 1.063 107 T CA -0.229 61.562 62.100 -0.515 0.000 1.010 107 T CB 1.649 70.326 68.868 -0.318 0.000 1.214 107 T HN 0.660 nan 8.240 nan 0.000 0.533 108 G N 0.511 108.376 108.800 -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 -1.826 0.000 0.767 108 G HN 0.738 nan 8.290 nan 0.000 0.550 109 N N 1.020 119.385 118.700 -0.558 0.000 2.601 109 N HA 0.226 4.966 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 53.635 53.050 -0.326 0.000 0.880 109 N CB -0.422 37.930 38.487 -0.224 0.000 1.071 109 N HN 0.353 nan 8.380 nan 0.000 0.454 110 G N 0.456 109.046 108.800 -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 45.104 45.100 -0.189 0.000 1.026 110 G HN 0.357 nan 8.290 nan 0.000 0.512 111 D N -0.563 119.736 120.400 -0.169 0.000 2.375 111 D HA 0.538 5.178 4.640 -0.000 0.000 0.247 111 D C -0.282 175.973 176.300 -0.075 0.000 1.061 111 D CA -0.413 53.520 54.000 -0.111 0.000 0.834 111 D CB 1.950 42.674 40.800 -0.127 0.000 1.247 111 D HN 0.025 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 0.024 176.105 176.094 -0.022 0.000 1.020 112 V CA -0.657 61.630 62.300 -0.022 0.000 0.811 112 V CB 1.415 33.237 31.823 -0.002 0.000 1.031 112 V HN 0.331 nan 8.190 nan 0.000 0.439 113 V N 4.478 124.376 119.914 -0.026 0.000 2.547 113 V HA 0.491 4.611 4.120 -0.000 0.000 0.299 113 V C -0.116 175.968 176.094 -0.017 0.000 1.040 113 V CA -0.558 61.728 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 4.972 124.764 119.800 -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 -1.573 54.225 55.803 -0.009 0.000 0.736 114 Q CB 1.669 30.404 28.738 -0.006 0.000 1.210 114 Q HN 0.552 nan 8.270 nan 0.000 0.500 115 P HA -0.125 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 -0.157 62.938 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 0.827 121.025 120.200 -0.004 0.000 1.998 116 E HA -0.215 4.135 4.350 -0.000 0.000 0.221 116 E C 0.421 177.023 176.600 0.004 0.000 1.018 116 E CA 1.720 58.119 56.400 -0.000 0.000 0.891 116 E CB -1.289 28.411 29.700 -0.001 0.000 0.807 116 E HN 0.492 nan 8.360 nan 0.000 0.523 117 N N 1.840 120.544 118.700 0.007 0.000 3.091 117 N HA 0.075 4.815 4.740 -0.000 0.000 0.301 117 N C -0.969 174.551 175.510 0.018 0.000 1.325 117 N CA 0.166 53.224 53.050 0.013 0.000 1.143 117 N CB 0.245 38.741 38.487 0.015 0.000 1.450 117 N HN 0.089 nan 8.380 nan 0.000 0.542 118 D N -0.533 119.876 120.400 0.015 0.000 2.955 118 D HA -0.194 4.446 4.640 -0.000 0.000 0.226 118 D C -0.758 175.553 176.300 0.019 0.000 1.178 118 D CA 0.660 54.671 54.000 0.018 0.000 0.808 118 D CB -0.738 40.080 40.800 0.029 0.000 1.099 118 D HN 0.324 nan 8.370 nan 0.000 0.421 119 L N 0.766 121.996 121.223 0.012 0.000 2.261 119 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 119 L C -0.336 176.533 176.870 -0.001 0.000 1.059 119 L CA -0.238 54.606 54.840 0.008 0.000 0.816 119 L CB 0.490 42.553 42.059 0.005 0.000 1.191 119 L HN 0.049 nan 8.230 nan 0.000 0.431 120 I N 5.131 125.701 120.570 -0.001 0.000 2.441 120 I HA 0.692 4.862 4.170 -0.000 0.000 0.295 120 I C -0.003 176.105 176.117 -0.016 0.000 0.994 120 I CA -0.604 60.692 61.300 -0.008 0.000 1.144 120 I CB 1.856 39.856 38.000 -0.000 0.000 1.314 120 I HN 0.763 nan 8.210 nan 0.000 0.445 121 A N 7.814 130.619 122.820 -0.025 0.000 3.007 121 A HA 0.566 4.886 4.320 -0.000 0.000 0.314 121 A C -0.434 177.123 177.584 -0.045 0.000 1.153 121 A CA -0.462 51.554 52.037 -0.035 0.000 0.780 121 A CB 0.149 19.124 19.000 -0.042 0.000 1.258 121 A HN 0.706 nan 8.150 nan 0.000 0.460 122 I N -0.735 119.815 120.570 -0.033 0.000 3.210 122 I HA 0.953 5.123 4.170 -0.000 0.000 0.316 122 I C 0.675 176.773 176.117 -0.033 0.000 1.067 122 I CA -0.242 61.038 61.300 -0.032 0.000 1.047 122 I CB 1.360 39.353 38.000 -0.011 0.000 1.352 122 I HN 1.313 nan 8.210 nan 0.000 0.565 123 G N 1.613 110.396 108.800 -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 0.369 175.254 174.900 -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 2.096 176.761 174.600 0.109 0.000 1.000 124 S CA 1.854 60.070 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 2.183 nan 8.310 nan 0.000 0.512 125 G N -0.006 108.860 108.800 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 1.133 176.029 174.900 -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 2.193 110.943 108.800 -0.085 0.000 2.556 126 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 126 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 126 G C 0.035 174.828 174.900 -0.177 0.000 1.156 126 G CA 1.415 46.452 45.100 -0.106 0.000 0.766 126 G HN 0.378 nan 8.290 nan 0.000 0.583 127 P HA -0.148 nan 4.420 nan 0.000 0.214 127 P C 1.333 178.463 177.300 -0.285 0.000 1.163 127 P CA 1.435 64.304 63.100 -0.384 0.000 0.889 127 P CB -0.198 31.145 31.700 -0.595 0.000 0.790 128 Y N -0.125 120.175 120.300 0.000 0.000 2.128 128 Y HA -0.150 4.400 4.550 -0.000 0.000 0.284 128 Y C 2.607 178.504 175.900 -0.004 0.000 1.154 128 Y CA 0.847 58.948 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 2.338 54.405 52.037 0.050 0.000 0.629 129 A CB -1.127 17.880 19.000 0.011 0.000 0.826 129 A HN 0.578 nan 8.150 nan 0.000 0.447 130 Q N -0.706 119.090 119.800 -0.008 0.000 2.050 130 Q HA -0.118 4.222 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 1.905 57.700 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 0.725 123.552 122.820 0.011 0.000 1.917 131 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 131 A C 2.265 179.869 177.584 0.035 0.000 1.182 131 A CA 2.073 54.127 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 -0.533 122.315 122.820 0.046 0.000 1.898 132 A HA 0.300 4.620 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 1.705 53.766 52.037 0.041 0.000 0.622 132 A CB -1.018 18.013 19.000 0.051 0.000 0.824 132 A HN 1.130 nan 8.150 nan 0.000 0.444 133 A N -0.525 122.308 122.820 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 2.068 54.114 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 -0.351 120.157 120.500 0.014 0.000 2.052 134 R HA 0.130 4.470 4.340 -0.000 0.000 0.226 134 R C 2.385 178.694 176.300 0.015 0.000 1.145 134 R CA 1.566 57.673 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 0.282 123.112 122.820 0.017 0.000 1.997 135 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 135 A C 1.791 179.385 177.584 0.017 0.000 1.172 135 A CA 1.498 53.545 52.037 0.018 0.000 0.645 135 A CB -0.514 18.498 19.000 0.021 0.000 0.813 135 A HN 0.222 nan 8.150 nan 0.000 0.454 136 L N -1.887 119.346 121.223 0.017 0.000 2.062 136 L HA 0.090 4.430 4.340 -0.000 0.000 0.202 136 L C 2.252 179.132 176.870 0.016 0.000 1.079 136 L CA 1.405 56.255 54.840 0.017 0.000 0.755 136 L CB -1.190 40.880 42.059 0.018 0.000 0.913 136 L HN 0.348 nan 8.230 nan 0.000 0.445 137 L N -0.313 120.920 121.223 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 1.638 56.488 54.840 0.017 0.000 0.760 137 L CB -0.344 41.725 42.059 0.017 0.000 0.893 137 L HN 0.294 nan 8.230 nan 0.000 0.434 138 E N -0.241 119.968 120.200 0.014 0.000 2.033 138 E HA -0.043 4.307 4.350 -0.000 0.000 0.189 138 E C 0.806 177.414 176.600 0.012 0.000 0.979 138 E CA 1.413 57.820 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 -0.459 118.249 118.700 0.013 0.000 2.535 139 N HA 0.191 4.931 4.740 -0.000 0.000 0.294 139 N C -1.209 174.308 175.510 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 39.834 38.487 0.011 0.000 1.276 139 N HN -0.123 nan 8.380 nan 0.000 0.505 140 T N -0.354 114.208 114.554 0.013 0.000 2.886 140 T HA 0.109 4.459 4.350 -0.000 0.000 0.330 140 T C -0.048 174.660 174.700 0.014 0.000 1.488 140 T CA -0.413 61.695 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 1.013 121.221 120.200 0.014 0.000 2.474 141 E HA 0.334 4.684 4.350 -0.000 0.000 0.195 141 E C 0.262 176.873 176.600 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 29.629 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 -0.031 4.309 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 0.003 54.851 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 0.155 nan 8.230 nan 0.000 0.504 143 S N 1.915 117.624 115.700 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 57.976 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 0.034 0.000 0.631 144 A CB -0.795 18.244 19.000 0.067 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 1.997 178.287 176.300 -0.018 0.000 1.101 145 R CA 1.455 57.534 56.100 -0.035 0.000 0.979 145 R CB -0.224 30.033 30.300 -0.071 0.000 0.877 145 R HN 0.644 nan 8.270 nan 0.000 0.441 146 E N 0.196 120.387 120.200 -0.014 0.000 2.106 146 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 146 E C 1.880 178.485 176.600 0.009 0.000 0.984 146 E CA 1.249 57.648 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 0.348 120.923 120.570 0.008 0.000 2.277 147 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 147 I C 2.498 178.618 176.117 0.005 0.000 1.094 147 I CA 0.748 62.055 61.300 0.011 0.000 1.393 147 I CB -0.300 37.708 38.000 0.013 0.000 1.078 147 I HN 0.097 nan 8.210 nan 0.000 0.417 148 A N 0.487 123.304 122.820 -0.004 0.000 1.892 148 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 148 A C 2.294 179.853 177.584 -0.042 0.000 1.188 148 A CA 2.267 54.289 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 -0.482 119.711 120.200 -0.012 0.000 2.046 149 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 149 E C 2.021 178.671 176.600 0.084 0.000 0.982 149 E CA 1.250 57.671 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 -0.021 120.413 120.400 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 32.510 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 2.061 179.655 177.584 0.015 0.000 1.175 151 A CA 0.942 52.993 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 -0.676 120.532 121.223 -0.025 0.000 2.093 152 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 152 L C 1.774 178.639 176.870 -0.008 0.000 1.085 152 L CA 1.662 56.446 54.840 -0.093 0.000 0.755 152 L CB -0.324 41.533 42.059 -0.336 0.000 0.904 152 L HN 0.348 nan 8.230 nan 0.000 0.435 153 D N -0.056 120.416 120.400 0.120 0.000 2.144 153 D HA -0.154 4.486 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 1.271 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 0.405 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 2.529 178.665 176.117 0.032 0.000 1.100 154 I CA 0.911 62.247 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 0.964 123.808 122.820 0.040 0.000 1.858 155 A HA -0.154 4.166 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 1.920 53.997 52.037 0.066 0.000 0.617 155 A CB -1.576 17.488 19.000 0.107 0.000 0.827 155 A HN 0.445 nan 8.150 nan 0.000 0.443 156 G N -0.264 108.456 108.800 -0.134 0.000 2.507 156 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 156 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 156 G C 1.082 175.877 174.900 -0.174 0.000 1.119 156 G CA 1.414 46.325 45.100 -0.315 0.000 0.751 156 G HN 0.490 nan 8.290 nan 0.000 0.574 157 D N 0.219 120.604 120.400 -0.025 0.000 2.149 157 D HA -0.007 4.633 4.640 -0.000 0.000 0.201 157 D C 2.521 178.798 176.300 -0.038 0.000 0.972 157 D CA 0.508 54.557 54.000 0.082 0.000 0.835 157 D CB -0.002 40.855 40.800 0.095 0.000 0.966 157 D HN 0.425 nan 8.370 nan 0.000 0.476 158 I N -0.174 120.308 120.570 -0.148 0.000 2.628 158 I HA -0.036 4.134 4.170 -0.000 0.000 0.255 158 I C 1.113 177.031 176.117 -0.332 0.000 1.119 158 I CA 0.034 61.154 61.300 -0.300 0.000 1.448 158 I CB 0.332 37.996 38.000 -0.560 0.000 1.133 158 I HN -0.046 nan 8.210 nan 0.000 0.438 159 C N 2.389 121.520 119.300 -0.282 0.000 2.566 159 C HA 0.210 4.670 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 -0.478 58.488 59.018 -0.086 0.000 1.801 159 C CB -0.559 27.250 27.740 0.116 0.000 2.493 159 C HN 0.392 nan 8.230 nan 0.000 0.575 160 I N 3.969 124.509 120.570 -0.050 0.000 2.756 160 I HA -0.091 4.079 4.170 -0.000 0.000 0.262 160 I C 0.628 176.567 176.117 -0.297 0.000 1.225 160 I CA 1.352 62.538 61.300 -0.190 0.000 1.472 160 I CB -0.007 37.823 38.000 -0.282 0.000 1.094 160 I HN 0.800 nan 8.210 nan 0.000 0.454 161 Y N 0.052 120.365 120.300 0.023 0.000 2.571 161 Y HA 0.126 4.676 4.550 -0.000 0.000 0.275 161 Y C 0.780 176.693 175.900 0.022 0.000 1.179 161 Y CA -0.362 57.755 58.100 0.027 0.000 1.242 161 Y CB 0.147 38.629 38.460 0.036 0.000 1.126 161 Y HN 0.022 nan 8.280 nan 0.000 0.524 162 T N -1.894 112.716 114.554 0.095 0.000 2.916 162 T HA 0.537 4.887 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 2.149 71.038 68.868 0.036 0.000 1.045 162 T HN 0.177 nan 8.240 nan 0.000 0.454 163 N N 0.202 118.921 118.700 0.032 0.000 2.563 163 N HA 0.366 5.106 4.740 -0.000 0.000 0.288 163 N C -0.355 175.175 175.510 0.035 0.000 1.246 163 N CA -0.950 52.147 53.050 0.079 0.000 0.946 163 N CB 0.135 38.715 38.487 0.154 0.000 1.213 163 N HN 0.681 nan 8.380 nan 0.000 0.578 164 H N -1.734 117.421 119.070 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 -0.549 55.569 56.048 0.117 0.000 1.159 164 H CB -0.757 29.010 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 -0.323 175.648 175.800 0.285 0.000 1.117 165 F CA -0.784 57.287 58.000 0.119 0.000 1.139 165 F CB 0.279 39.328 39.000 0.081 0.000 1.120 165 F HN 0.143 nan 8.300 nan 0.000 0.493 166 H N 2.514 121.198 119.070 -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 -0.543 0.000 1.181 166 H CA -1.618 54.182 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 2.322 116.811 114.554 -0.108 0.000 3.348 167 T HA 0.430 4.780 4.350 -0.000 0.000 0.328 167 T C -0.105 174.569 174.700 -0.043 0.000 0.913 167 T CA -0.511 61.551 62.100 -0.063 0.000 1.043 167 T CB 0.172 69.073 68.868 0.055 0.000 1.021 167 T HN 0.314 nan 8.240 nan 0.000 0.461 168 I N 2.037 122.584 120.570 -0.038 0.000 2.562 168 I HA 0.643 4.812 4.170 -0.000 0.000 0.301 168 I C -0.221 175.884 176.117 -0.019 0.000 1.003 168 I CA -1.037 60.243 61.300 -0.033 0.000 1.127 168 I CB 1.911 39.892 38.000 -0.032 0.000 1.304 168 I HN 0.356 nan 8.210 nan 0.000 0.446 169 E N 3.493 123.685 120.200 -0.013 0.000 2.343 169 E HA 0.550 4.900 4.350 -0.000 0.000 0.270 169 E C -1.346 175.255 176.600 0.002 0.000 0.895 169 E CA -0.638 55.760 56.400 -0.002 0.000 0.767 169 E CB 3.199 32.902 29.700 0.004 0.000 1.248 169 E HN 0.575 nan 8.360 nan 0.000 0.440 170 E N 0.849 121.054 120.200 0.008 0.000 2.433 170 E HA 0.633 4.983 4.350 -0.000 0.000 0.273 170 E C -1.638 174.990 176.600 0.048 0.000 0.950 170 E CA -0.782 55.627 56.400 0.016 0.000 0.796 170 E CB 1.774 31.459 29.700 -0.026 0.000 1.330 170 E HN 0.144 nan 8.360 nan 0.000 0.455 171 L N 1.324 122.592 121.223 0.074 0.000 2.516 171 L HA 0.424 4.764 4.340 -0.000 0.000 0.267 171 L C -1.494 175.408 176.870 0.054 0.000 0.957 171 L CA -0.072 54.834 54.840 0.111 0.000 0.860 171 L CB 2.137 44.308 42.059 0.186 0.000 1.265 171 L HN 0.419 nan 8.230 nan 0.000 0.403 172 S N 3.233 118.953 115.700 0.033 0.000 2.501 172 S HA 0.889 5.359 4.470 -0.000 0.000 0.301 172 S C -1.300 173.220 174.600 -0.134 0.000 1.096 172 S CA -0.396 57.730 58.200 -0.124 0.000 1.063 172 S CB 1.334 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