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 1thb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 1 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 2 H N 6.651 125.691 119.070 -0.051 0.000 2.741 2 H HA 0.635 5.286 4.556 0.159 0.000 0.282 2 H C -1.846 173.452 175.328 -0.049 0.000 1.122 2 H CA -0.426 55.595 56.048 -0.046 0.000 1.293 2 H CB 1.146 30.887 29.762 -0.035 0.000 1.415 2 H HN 0.405 nan 8.280 nan 0.000 0.472 3 L N 4.160 125.269 121.223 -0.191 0.000 2.346 3 L HA 0.207 4.642 4.340 0.158 0.000 0.274 3 L C 0.698 177.509 176.870 -0.099 0.000 1.007 3 L CA -0.424 54.279 54.840 -0.228 0.000 0.818 3 L CB 2.091 44.051 42.059 -0.164 0.000 1.284 3 L HN 0.631 nan 8.230 nan 0.000 0.424 4 T N 4.512 118.992 114.554 -0.123 0.000 2.855 4 T HA 0.051 4.496 4.350 0.158 0.000 0.322 4 T C -1.605 173.073 174.700 -0.037 0.000 1.088 4 T CA -0.278 61.803 62.100 -0.032 0.000 1.104 4 T CB 0.499 69.338 68.868 -0.048 0.000 0.996 4 T HN 0.540 nan 8.240 nan 0.000 0.549 5 P HA -0.007 nan 4.420 nan 0.000 0.222 5 P C 0.995 178.273 177.300 -0.036 0.000 1.153 5 P CA 0.852 63.936 63.100 -0.026 0.000 0.798 5 P CB 0.384 32.077 31.700 -0.013 0.000 0.796 6 E N 0.673 120.853 120.200 -0.033 0.000 2.150 6 E HA -0.133 4.312 4.350 0.158 0.000 0.193 6 E C 2.079 178.647 176.600 -0.052 0.000 0.985 6 E CA 1.096 57.475 56.400 -0.035 0.000 0.814 6 E CB -0.461 29.223 29.700 -0.027 0.000 0.752 6 E HN 0.336 nan 8.360 nan 0.000 0.466 7 E N -0.054 120.104 120.200 -0.071 0.000 2.107 7 E HA -0.130 4.315 4.350 0.158 0.000 0.191 7 E C 1.772 178.298 176.600 -0.123 0.000 0.982 7 E CA 0.950 57.289 56.400 -0.102 0.000 0.809 7 E CB 0.021 29.646 29.700 -0.125 0.000 0.756 7 E HN 0.131 nan 8.360 nan 0.000 0.459 8 K N 0.879 121.215 120.400 -0.107 0.000 2.365 8 K HA -0.018 4.397 4.320 0.158 0.000 0.197 8 K C 1.958 178.506 176.600 -0.087 0.000 1.042 8 K CA 1.297 57.511 56.287 -0.121 0.000 0.987 8 K CB 0.140 32.573 32.500 -0.112 0.000 0.779 8 K HN 0.032 nan 8.250 nan 0.000 0.484 9 S N 1.037 116.702 115.700 -0.057 0.000 2.387 9 S HA -0.004 4.560 4.470 0.158 0.000 0.226 9 S C 2.358 176.949 174.600 -0.015 0.000 1.026 9 S CA 0.752 58.934 58.200 -0.030 0.000 0.972 9 S CB -0.242 62.946 63.200 -0.020 0.000 0.814 9 S HN 0.411 nan 8.310 nan 0.000 0.477 10 A N 1.689 124.492 122.820 -0.029 0.000 1.873 10 A HA -0.014 4.401 4.320 0.158 0.000 0.218 10 A C 2.455 180.054 177.584 0.025 0.000 1.193 10 A CA 2.040 54.072 52.037 -0.008 0.000 0.629 10 A CB -1.416 17.566 19.000 -0.030 0.000 0.826 10 A HN 0.492 nan 8.150 nan 0.000 0.447 11 V N -0.896 118.963 119.914 -0.091 0.000 2.233 11 V HA -0.254 3.961 4.120 0.158 0.000 0.247 11 V C 2.759 178.897 176.094 0.073 0.000 1.050 11 V CA 2.618 64.777 62.300 -0.234 0.000 1.010 11 V CB -1.210 30.307 31.823 -0.510 0.000 0.637 11 V HN 0.628 nan 8.190 nan 0.000 0.444 12 T N -0.276 114.292 114.554 0.023 0.000 2.684 12 T HA -0.224 4.221 4.350 0.158 0.000 0.267 12 T C 1.977 176.772 174.700 0.158 0.000 1.036 12 T CA 1.815 63.974 62.100 0.100 0.000 1.148 12 T CB -0.416 68.454 68.868 0.004 0.000 0.863 12 T HN 0.582 nan 8.240 nan 0.000 0.436 13 A N 0.869 123.750 122.820 0.101 0.000 1.873 13 A HA -0.083 4.332 4.320 0.158 0.000 0.218 13 A C 2.219 179.857 177.584 0.089 0.000 1.193 13 A CA 1.599 53.685 52.037 0.082 0.000 0.629 13 A CB -0.935 18.093 19.000 0.047 0.000 0.826 13 A HN 0.444 nan 8.150 nan 0.000 0.447 14 L N -1.326 119.964 121.223 0.111 0.000 2.056 14 L HA -0.111 4.324 4.340 0.158 0.000 0.207 14 L C 2.298 179.191 176.870 0.039 0.000 1.078 14 L CA 1.687 56.507 54.840 -0.033 0.000 0.749 14 L CB -0.662 41.375 42.059 -0.037 0.000 0.901 14 L HN 0.699 nan 8.230 nan 0.000 0.433 15 W N 0.265 121.632 121.300 0.111 0.000 2.364 15 W HA -0.190 4.557 4.660 0.145 0.000 0.281 15 W C 1.884 178.474 176.519 0.118 0.000 1.219 15 W CA 1.272 58.716 57.345 0.165 0.000 1.220 15 W CB -0.309 29.283 29.460 0.220 0.000 1.127 15 W HN 0.373 nan 8.180 nan 0.000 0.556 16 G N 0.652 109.548 108.800 0.161 0.000 2.432 16 G HA2 -0.282 3.773 3.960 0.158 0.000 0.219 16 G HA3 -0.282 3.773 3.960 0.158 0.000 0.219 16 G C 1.507 176.417 174.900 0.016 0.000 1.135 16 G CA 0.751 45.904 45.100 0.087 0.000 0.767 16 G HN 0.262 nan 8.290 nan 0.000 0.550 17 K N 0.069 120.482 120.400 0.022 0.000 2.393 17 K HA 0.199 4.614 4.320 0.158 0.000 0.193 17 K C 0.778 177.430 176.600 0.087 0.000 1.026 17 K CA -0.184 56.163 56.287 0.099 0.000 1.064 17 K CB 0.747 33.400 32.500 0.255 0.000 0.833 17 K HN 0.287 nan 8.250 nan 0.000 0.521 18 V N 1.514 121.345 119.914 -0.138 0.000 2.649 18 V HA 0.192 4.407 4.120 0.158 0.000 0.292 18 V C -0.245 175.680 176.094 -0.282 0.000 1.055 18 V CA -0.751 61.383 62.300 -0.276 0.000 1.023 18 V CB 1.139 32.580 31.823 -0.636 0.000 0.992 18 V HN 0.114 nan 8.190 nan 0.000 0.480 19 N N 4.915 123.493 118.700 -0.204 0.000 2.555 19 N HA 0.151 4.985 4.740 0.158 0.000 0.244 19 N C 0.755 176.163 175.510 -0.170 0.000 1.114 19 N CA 0.188 53.153 53.050 -0.142 0.000 0.963 19 N CB 0.832 39.269 38.487 -0.085 0.000 1.276 19 N HN 0.633 nan 8.380 nan 0.000 0.510 20 V N 2.819 122.639 119.914 -0.156 0.000 2.324 20 V HA -0.268 3.947 4.120 0.158 0.000 0.250 20 V C 1.530 177.598 176.094 -0.043 0.000 1.060 20 V CA 1.776 64.022 62.300 -0.091 0.000 1.042 20 V CB -0.369 31.469 31.823 0.026 0.000 0.650 20 V HN 0.541 nan 8.190 nan 0.000 0.450 21 D N -0.161 120.220 120.400 -0.030 0.000 2.108 21 D HA -0.232 4.503 4.640 0.158 0.000 0.190 21 D C 2.176 178.458 176.300 -0.029 0.000 0.995 21 D CA 2.002 55.992 54.000 -0.017 0.000 0.834 21 D CB -0.295 40.497 40.800 -0.014 0.000 0.967 21 D HN 0.727 nan 8.370 nan 0.000 0.446 22 E N 0.403 120.580 120.200 -0.040 0.000 2.047 22 E HA -0.120 4.325 4.350 0.158 0.000 0.191 22 E C 2.004 178.571 176.600 -0.055 0.000 0.987 22 E CA 1.035 57.417 56.400 -0.030 0.000 0.799 22 E CB -0.260 29.432 29.700 -0.013 0.000 0.752 22 E HN 0.034 nan 8.360 nan 0.000 0.449 23 V N 0.951 120.787 119.914 -0.130 0.000 2.427 23 V HA -0.146 4.069 4.120 0.158 0.000 0.248 23 V C 2.369 178.387 176.094 -0.127 0.000 1.051 23 V CA 1.858 64.025 62.300 -0.221 0.000 1.048 23 V CB -0.860 30.743 31.823 -0.365 0.000 0.666 23 V HN 0.585 nan 8.190 nan 0.000 0.456 24 G N 0.028 108.782 108.800 -0.077 0.000 2.418 24 G HA2 -0.166 3.889 3.960 0.158 0.000 0.217 24 G HA3 -0.166 3.889 3.960 0.158 0.000 0.217 24 G C 1.618 176.497 174.900 -0.035 0.000 1.158 24 G CA 0.915 45.990 45.100 -0.043 0.000 0.771 24 G HN 0.579 nan 8.290 nan 0.000 0.545 25 G N 0.289 109.072 108.800 -0.027 0.000 2.408 25 G HA2 -0.099 3.956 3.960 0.158 0.000 0.217 25 G HA3 -0.099 3.956 3.960 0.158 0.000 0.217 25 G C 1.647 176.535 174.900 -0.021 0.000 1.150 25 G CA 1.254 46.345 45.100 -0.016 0.000 0.776 25 G HN 0.433 nan 8.290 nan 0.000 0.542 26 E N 1.063 121.247 120.200 -0.026 0.000 2.047 26 E HA 0.071 4.516 4.350 0.158 0.000 0.191 26 E C 2.744 179.320 176.600 -0.039 0.000 0.987 26 E CA 1.314 57.703 56.400 -0.018 0.000 0.799 26 E CB -0.588 29.118 29.700 0.010 0.000 0.752 26 E HN 0.253 nan 8.360 nan 0.000 0.449 27 A N 0.261 123.046 122.820 -0.058 0.000 1.898 27 A HA -0.096 4.319 4.320 0.158 0.000 0.216 27 A C 2.221 179.787 177.584 -0.030 0.000 1.181 27 A CA 1.395 53.398 52.037 -0.055 0.000 0.620 27 A CB -0.717 18.233 19.000 -0.084 0.000 0.819 27 A HN 0.347 nan 8.150 nan 0.000 0.442 28 L N -0.018 121.190 121.223 -0.025 0.000 2.056 28 L HA 0.033 4.468 4.340 0.158 0.000 0.207 28 L C 2.409 179.253 176.870 -0.043 0.000 1.078 28 L CA 2.205 57.035 54.840 -0.017 0.000 0.749 28 L CB -0.905 41.153 42.059 -0.001 0.000 0.901 28 L HN 0.299 nan 8.230 nan 0.000 0.433 29 G N -0.974 107.801 108.800 -0.040 0.000 2.418 29 G HA2 -0.241 3.814 3.960 0.158 0.000 0.217 29 G HA3 -0.241 3.814 3.960 0.158 0.000 0.217 29 G C 1.757 176.622 174.900 -0.058 0.000 1.158 29 G CA 0.680 45.752 45.100 -0.047 0.000 0.771 29 G HN 0.351 nan 8.290 nan 0.000 0.545 30 R N -0.625 119.841 120.500 -0.056 0.000 2.081 30 R HA -0.007 4.427 4.340 0.158 0.000 0.235 30 R C 2.491 178.746 176.300 -0.075 0.000 1.131 30 R CA 1.100 57.153 56.100 -0.078 0.000 0.960 30 R CB -0.518 29.737 30.300 -0.075 0.000 0.856 30 R HN 0.374 nan 8.270 nan 0.000 0.436 31 L N 0.847 122.060 121.223 -0.017 0.000 2.013 31 L HA -0.199 4.236 4.340 0.158 0.000 0.212 31 L C 1.831 178.686 176.870 -0.023 0.000 1.073 31 L CA 1.749 56.619 54.840 0.051 0.000 0.753 31 L CB -0.364 41.738 42.059 0.071 0.000 0.890 31 L HN 0.077 nan 8.230 nan 0.000 0.432 32 L N -1.540 119.652 121.223 -0.051 0.000 2.201 32 L HA -0.102 4.333 4.340 0.158 0.000 0.212 32 L C 2.267 179.072 176.870 -0.107 0.000 1.105 32 L CA 1.068 55.868 54.840 -0.066 0.000 0.775 32 L CB -0.684 41.335 42.059 -0.067 0.000 0.913 32 L HN 0.117 nan 8.230 nan 0.000 0.440 33 V N -1.899 117.940 119.914 -0.126 0.000 2.331 33 V HA -0.137 4.078 4.120 0.158 0.000 0.242 33 V C 2.229 178.182 176.094 -0.236 0.000 1.034 33 V CA 1.184 63.400 62.300 -0.141 0.000 1.027 33 V CB -0.090 31.662 31.823 -0.118 0.000 0.667 33 V HN 0.174 nan 8.190 nan 0.000 0.457 34 V N -1.463 118.238 119.914 -0.355 0.000 2.548 34 V HA -0.098 4.117 4.120 0.158 0.000 0.249 34 V C 0.760 176.256 176.094 -0.997 0.000 1.055 34 V CA 1.238 63.141 62.300 -0.661 0.000 1.065 34 V CB -0.603 30.756 31.823 -0.773 0.000 0.681 34 V HN 0.598 nan 8.190 nan 0.000 0.462 35 Y N 0.441 120.471 120.300 -0.451 0.000 2.837 35 Y HA 0.400 4.907 4.550 -0.071 0.000 0.356 35 Y C -1.744 173.613 175.900 -0.905 0.000 1.035 35 Y CA -3.101 54.355 58.100 -1.074 0.000 1.165 35 Y CB 0.379 38.170 38.460 -1.115 0.000 1.147 35 Y HN 0.147 nan 8.280 nan 0.000 0.628 36 P HA -0.164 nan 4.420 nan 0.000 0.225 36 P C 1.057 178.349 177.300 -0.013 0.000 1.148 36 P CA 1.294 64.318 63.100 -0.127 0.000 0.779 36 P CB -0.076 31.623 31.700 -0.002 0.000 0.780 37 W N 0.860 122.216 121.300 0.094 0.000 2.465 37 W HA -0.059 4.782 4.660 0.301 0.000 0.268 37 W C 1.591 178.139 176.519 0.049 0.000 1.242 37 W CA 1.385 58.756 57.345 0.042 0.000 1.248 37 W CB -2.418 27.062 29.460 0.034 0.000 1.118 37 W HN -0.067 nan 8.180 nan 0.000 0.587 38 T N -1.466 113.003 114.554 -0.141 0.000 3.051 38 T HA -0.152 4.293 4.350 0.158 0.000 0.269 38 T C 1.457 176.308 174.700 0.252 0.000 1.127 38 T CA 1.347 63.522 62.100 0.126 0.000 1.107 38 T CB -0.504 68.405 68.868 0.067 0.000 0.898 38 T HN 0.473 nan 8.240 nan 0.000 0.517 39 Q N 0.947 120.825 119.800 0.130 0.000 2.437 39 Q HA -0.035 4.400 4.340 0.158 0.000 0.210 39 Q C 2.517 178.543 176.000 0.044 0.000 0.972 39 Q CA 0.727 56.635 55.803 0.176 0.000 0.903 39 Q CB -0.253 28.536 28.738 0.085 0.000 0.967 39 Q HN 0.762 nan 8.270 nan 0.000 0.486 40 R N -0.024 120.387 120.500 -0.147 0.000 2.159 40 R HA -0.153 4.282 4.340 0.158 0.000 0.237 40 R C 1.059 177.018 176.300 -0.568 0.000 1.131 40 R CA 1.491 57.360 56.100 -0.386 0.000 0.982 40 R CB -0.524 29.453 30.300 -0.539 0.000 0.868 40 R HN 0.221 nan 8.270 nan 0.000 0.453 41 F N -0.233 119.511 119.950 -0.343 0.000 2.789 41 F HA 0.221 4.825 4.527 0.129 0.000 0.300 41 F C 0.473 175.651 175.800 -1.037 0.000 1.132 41 F CA 0.140 57.691 58.000 -0.748 0.000 1.404 41 F CB 0.344 38.689 39.000 -1.093 0.000 1.114 41 F HN -0.114 nan 8.300 nan 0.000 0.584 42 F N -0.412 119.410 119.950 -0.213 0.000 2.818 42 F HA 0.235 4.840 4.527 0.129 0.000 0.369 42 F C 1.288 176.952 175.800 -0.227 0.000 1.327 42 F CA -0.491 57.198 58.000 -0.519 0.000 1.211 42 F CB -0.242 38.297 39.000 -0.769 0.000 1.036 42 F HN -0.085 nan 8.300 nan 0.000 0.510 43 E N 0.314 120.513 120.200 -0.003 0.000 2.110 43 E HA -0.191 4.254 4.350 0.158 0.000 0.193 43 E C 2.216 178.891 176.600 0.124 0.000 0.988 43 E CA 1.679 58.110 56.400 0.053 0.000 0.804 43 E CB 0.002 29.705 29.700 0.005 0.000 0.745 43 E HN 0.431 nan 8.360 nan 0.000 0.458 44 S N -0.095 115.703 115.700 0.164 0.000 2.555 44 S HA -0.029 4.535 4.470 0.158 0.000 0.230 44 S C 1.506 176.348 174.600 0.404 0.000 0.978 44 S CA 0.311 58.652 58.200 0.236 0.000 0.934 44 S CB -0.472 62.861 63.200 0.222 0.000 0.766 44 S HN 0.238 nan 8.310 nan 0.000 0.533 45 F N 1.912 121.929 119.950 0.110 0.000 2.789 45 F HA 0.299 4.924 4.527 0.163 0.000 0.300 45 F C 1.993 177.827 175.800 0.057 0.000 1.132 45 F CA -0.067 57.988 58.000 0.091 0.000 1.404 45 F CB 0.080 39.140 39.000 0.101 0.000 1.114 45 F HN 0.581 nan 8.300 nan 0.000 0.584 46 G N 0.736 109.677 108.800 0.234 0.000 2.545 46 G HA2 -0.305 3.749 3.960 0.158 0.000 0.240 46 G HA3 -0.305 3.749 3.960 0.158 0.000 0.240 46 G C -0.952 174.018 174.900 0.116 0.000 1.172 46 G CA -0.281 44.900 45.100 0.134 0.000 0.949 46 G HN 0.175 nan 8.290 nan 0.000 0.574 47 D N 1.322 121.772 120.400 0.084 0.000 2.336 47 D HA 0.535 5.269 4.640 0.158 0.000 0.249 47 D C 1.114 177.452 176.300 0.063 0.000 1.213 47 D CA 0.072 54.109 54.000 0.061 0.000 0.870 47 D CB 0.218 41.042 40.800 0.039 0.000 1.076 47 D HN 0.454 nan 8.370 nan 0.000 0.483 48 L N 2.903 124.161 121.223 0.057 0.000 3.267 48 L HA 0.090 4.524 4.340 0.158 0.000 0.289 48 L C 1.819 178.705 176.870 0.026 0.000 1.260 48 L CA -0.161 54.706 54.840 0.045 0.000 1.034 48 L CB 0.249 42.345 42.059 0.061 0.000 1.413 48 L HN 0.339 nan 8.230 nan 0.000 0.594 49 S N -1.120 114.594 115.700 0.024 0.000 2.399 49 S HA -0.063 4.502 4.470 0.158 0.000 0.231 49 S C 1.092 175.695 174.600 0.006 0.000 1.022 49 S CA 1.101 59.310 58.200 0.016 0.000 0.983 49 S CB -0.428 62.781 63.200 0.015 0.000 0.803 49 S HN 0.531 nan 8.310 nan 0.000 0.480 50 T N -3.166 111.389 114.554 0.001 0.000 2.838 50 T HA 0.585 5.030 4.350 0.158 0.000 0.292 50 T C -2.775 171.915 174.700 -0.016 0.000 1.113 50 T CA -1.781 60.314 62.100 -0.008 0.000 1.008 50 T CB 1.346 70.210 68.868 -0.007 0.000 1.259 50 T HN -0.193 nan 8.240 nan 0.000 0.520 51 P HA -0.052 nan 4.420 nan 0.000 0.215 51 P C 0.996 178.280 177.300 -0.026 0.000 1.153 51 P CA 1.191 64.271 63.100 -0.034 0.000 0.853 51 P CB -0.024 31.650 31.700 -0.044 0.000 0.788 52 D N -0.336 120.052 120.400 -0.020 0.000 2.144 52 D HA -0.101 4.634 4.640 0.158 0.000 0.200 52 D C 1.939 178.234 176.300 -0.009 0.000 0.978 52 D CA 1.330 55.321 54.000 -0.016 0.000 0.833 52 D CB -0.569 40.223 40.800 -0.014 0.000 0.961 52 D HN 0.121 nan 8.370 nan 0.000 0.470 53 A N 1.272 124.090 122.820 -0.003 0.000 1.902 53 A HA -0.113 4.302 4.320 0.158 0.000 0.217 53 A C 2.603 180.193 177.584 0.011 0.000 1.181 53 A CA 1.121 53.162 52.037 0.006 0.000 0.623 53 A CB -0.747 18.261 19.000 0.013 0.000 0.818 53 A HN 0.129 nan 8.150 nan 0.000 0.443 54 V N 0.044 119.961 119.914 0.004 0.000 2.244 54 V HA -0.252 3.963 4.120 0.158 0.000 0.244 54 V C 2.685 178.778 176.094 -0.003 0.000 1.042 54 V CA 1.980 64.283 62.300 0.004 0.000 1.006 54 V CB -0.660 31.154 31.823 -0.015 0.000 0.641 54 V HN 0.501 nan 8.190 nan 0.000 0.446 55 M N 0.560 120.151 119.600 -0.015 0.000 2.213 55 M HA -0.061 4.513 4.480 0.158 0.000 0.263 55 M C 2.062 178.354 176.300 -0.013 0.000 1.062 55 M CA 2.036 57.325 55.300 -0.018 0.000 1.105 55 M CB -1.572 31.013 32.600 -0.025 0.000 1.385 55 M HN 0.464 nan 8.290 nan 0.000 0.417 56 G N -0.230 108.564 108.800 -0.011 0.000 3.088 56 G HA2 -0.063 3.992 3.960 0.158 0.000 0.217 56 G HA3 -0.063 3.992 3.960 0.158 0.000 0.217 56 G C 0.586 175.479 174.900 -0.011 0.000 1.159 56 G CA -0.302 44.791 45.100 -0.012 0.000 0.760 56 G HN 0.393 nan 8.290 nan 0.000 0.550 57 N N 1.856 120.553 118.700 -0.004 0.000 2.417 57 N HA 0.030 4.864 4.740 0.158 0.000 0.272 57 N C -1.036 174.455 175.510 -0.030 0.000 1.304 57 N CA -1.190 51.858 53.050 -0.003 0.000 0.906 57 N CB 1.813 40.319 38.487 0.030 0.000 1.135 57 N HN 0.016 nan 8.380 nan 0.000 0.483 58 P HA -0.152 nan 4.420 nan 0.000 0.219 58 P C 0.736 177.960 177.300 -0.127 0.000 1.146 58 P CA 1.298 64.358 63.100 -0.067 0.000 0.808 58 P CB 0.391 32.056 31.700 -0.059 0.000 0.779 59 K N -0.361 119.907 120.400 -0.221 0.000 2.103 59 K HA 0.008 4.423 4.320 0.158 0.000 0.204 59 K C 2.153 178.504 176.600 -0.415 0.000 1.052 59 K CA 0.753 56.735 56.287 -0.508 0.000 0.945 59 K CB -0.925 30.980 32.500 -0.993 0.000 0.722 59 K HN 0.097 nan 8.250 nan 0.000 0.443 60 V N 2.228 122.076 119.914 -0.111 0.000 2.343 60 V HA -0.245 3.970 4.120 0.158 0.000 0.247 60 V C 2.206 178.330 176.094 0.050 0.000 1.051 60 V CA 1.741 64.099 62.300 0.097 0.000 1.036 60 V CB -0.425 31.439 31.823 0.069 0.000 0.654 60 V HN 0.319 nan 8.190 nan 0.000 0.451 61 K N 0.338 120.735 120.400 -0.006 0.000 2.026 61 K HA -0.104 4.311 4.320 0.158 0.000 0.208 61 K C 2.342 178.943 176.600 0.002 0.000 1.048 61 K CA 1.480 57.764 56.287 -0.006 0.000 0.929 61 K CB -0.454 32.035 32.500 -0.018 0.000 0.713 61 K HN 0.463 nan 8.250 nan 0.000 0.439 62 A N 1.056 123.867 122.820 -0.014 0.000 1.858 62 A HA -0.234 4.180 4.320 0.158 0.000 0.216 62 A C 2.010 179.633 177.584 0.064 0.000 1.190 62 A CA 1.879 53.917 52.037 0.000 0.000 0.617 62 A CB -0.833 18.139 19.000 -0.046 0.000 0.827 62 A HN 0.351 nan 8.150 nan 0.000 0.443 63 H N -0.390 118.694 119.070 0.024 0.000 2.321 63 H HA -0.027 4.615 4.556 0.143 0.000 0.300 63 H C 2.231 177.638 175.328 0.131 0.000 1.087 63 H CA 1.820 57.962 56.048 0.157 0.000 1.319 63 H CB -0.656 29.338 29.762 0.386 0.000 1.379 63 H HN 0.365 nan 8.280 nan 0.000 0.501 64 G N 0.601 109.419 108.800 0.030 0.000 2.505 64 G HA2 -0.398 3.657 3.960 0.158 0.000 0.220 64 G HA3 -0.398 3.657 3.960 0.158 0.000 0.220 64 G C 1.704 176.585 174.900 -0.031 0.000 1.145 64 G CA 1.123 46.212 45.100 -0.017 0.000 0.761 64 G HN 0.497 nan 8.290 nan 0.000 0.571 65 K N 1.335 121.728 120.400 -0.012 0.000 2.097 65 K HA -0.120 4.295 4.320 0.158 0.000 0.205 65 K C 2.544 179.155 176.600 0.018 0.000 1.050 65 K CA 1.640 57.932 56.287 0.009 0.000 0.938 65 K CB -0.201 32.307 32.500 0.013 0.000 0.718 65 K HN 0.458 nan 8.250 nan 0.000 0.442 66 K N 0.275 120.662 120.400 -0.021 0.000 2.076 66 K HA -0.037 4.378 4.320 0.158 0.000 0.204 66 K C 1.979 178.576 176.600 -0.005 0.000 1.051 66 K CA 1.082 57.368 56.287 -0.001 0.000 0.949 66 K CB -0.502 32.010 32.500 0.019 0.000 0.726 66 K HN -0.028 nan 8.250 nan 0.000 0.443 67 V N 2.434 122.272 119.914 -0.126 0.000 2.287 67 V HA -0.231 3.984 4.120 0.158 0.000 0.248 67 V C 2.505 178.670 176.094 0.118 0.000 1.053 67 V CA 1.433 63.723 62.300 -0.016 0.000 1.027 67 V CB -0.453 31.314 31.823 -0.093 0.000 0.646 67 V HN 0.356 nan 8.190 nan 0.000 0.447 68 L N 0.298 121.586 121.223 0.108 0.000 2.217 68 L HA -0.023 4.412 4.340 0.158 0.000 0.211 68 L C 2.390 179.458 176.870 0.329 0.000 1.107 68 L CA 1.947 56.914 54.840 0.211 0.000 0.783 68 L CB -1.329 40.811 42.059 0.135 0.000 0.919 68 L HN 0.457 nan 8.230 nan 0.000 0.442 69 G N -0.761 108.166 108.800 0.211 0.000 2.402 69 G HA2 -0.222 3.833 3.960 0.158 0.000 0.216 69 G HA3 -0.222 3.833 3.960 0.158 0.000 0.216 69 G C 1.699 176.739 174.900 0.234 0.000 1.162 69 G CA 0.734 45.963 45.100 0.215 0.000 0.777 69 G HN 0.495 nan 8.290 nan 0.000 0.539 70 A N 0.350 123.308 122.820 0.229 0.000 1.933 70 A HA 0.059 4.473 4.320 0.158 0.000 0.218 70 A C 2.164 179.961 177.584 0.355 0.000 1.175 70 A CA 1.503 53.690 52.037 0.251 0.000 0.628 70 A CB -0.533 18.625 19.000 0.263 0.000 0.814 70 A HN 0.423 nan 8.150 nan 0.000 0.444 71 F N 0.368 120.443 119.950 0.208 0.000 2.146 71 F HA -0.121 4.510 4.527 0.173 0.000 0.298 71 F C 2.664 178.504 175.800 0.066 0.000 1.096 71 F CA 1.701 59.802 58.000 0.169 0.000 1.275 71 F CB -0.242 38.805 39.000 0.078 0.000 1.008 71 F HN 0.215 nan 8.300 nan 0.000 0.480 72 S N 0.091 116.051 115.700 0.433 0.000 2.387 72 S HA -0.224 4.341 4.470 0.158 0.000 0.230 72 S C 1.563 176.218 174.600 0.091 0.000 1.035 72 S CA 1.889 60.287 58.200 0.331 0.000 1.014 72 S CB -0.484 63.032 63.200 0.527 0.000 0.836 72 S HN 0.484 nan 8.310 nan 0.000 0.466 73 D N 0.225 120.675 120.400 0.083 0.000 2.234 73 D HA 0.077 4.812 4.640 0.158 0.000 0.205 73 D C 2.050 178.309 176.300 -0.068 0.000 0.962 73 D CA 0.934 54.941 54.000 0.012 0.000 0.855 73 D CB -0.900 39.921 40.800 0.035 0.000 0.951 73 D HN 0.482 nan 8.370 nan 0.000 0.500 74 G N 1.047 109.764 108.800 -0.138 0.000 2.432 74 G HA2 -0.185 3.870 3.960 0.158 0.000 0.219 74 G HA3 -0.185 3.870 3.960 0.158 0.000 0.219 74 G C 1.611 176.371 174.900 -0.232 0.000 1.135 74 G CA 0.181 45.162 45.100 -0.198 0.000 0.767 74 G HN 0.252 nan 8.290 nan 0.000 0.550 75 L N 0.476 121.489 121.223 -0.351 0.000 2.265 75 L HA -0.027 4.407 4.340 0.158 0.000 0.215 75 L C 3.148 179.828 176.870 -0.316 0.000 1.117 75 L CA 1.026 55.623 54.840 -0.405 0.000 0.782 75 L CB -0.466 41.248 42.059 -0.576 0.000 0.914 75 L HN 0.349 nan 8.230 nan 0.000 0.441 76 A N -1.641 120.970 122.820 -0.347 0.000 2.123 76 A HA -0.070 4.345 4.320 0.158 0.000 0.214 76 A C 1.042 178.118 177.584 -0.848 0.000 1.152 76 A CA 0.592 52.311 52.037 -0.530 0.000 0.728 76 A CB -0.243 18.440 19.000 -0.528 0.000 0.814 76 A HN 0.445 nan 8.150 nan 0.000 0.464 77 H N -0.494 118.482 119.070 -0.158 0.000 2.551 77 H HA 0.219 4.868 4.556 0.156 0.000 0.238 77 H C 0.347 175.591 175.328 -0.138 0.000 1.345 77 H CA -0.607 55.353 56.048 -0.147 0.000 1.105 77 H CB 0.421 30.074 29.762 -0.181 0.000 1.805 77 H HN 0.163 nan 8.280 nan 0.000 0.553 78 L N 1.686 122.853 121.223 -0.093 0.000 2.129 78 L HA -0.191 4.244 4.340 0.158 0.000 0.212 78 L C 2.238 179.076 176.870 -0.053 0.000 1.087 78 L CA 1.732 56.515 54.840 -0.096 0.000 0.757 78 L CB -0.566 41.414 42.059 -0.132 0.000 0.896 78 L HN 0.565 nan 8.230 nan 0.000 0.434 79 D N -1.781 118.600 120.400 -0.032 0.000 2.183 79 D HA -0.196 4.539 4.640 0.158 0.000 0.203 79 D C 1.070 177.360 176.300 -0.017 0.000 0.969 79 D CA 0.827 54.816 54.000 -0.018 0.000 0.842 79 D CB -0.167 40.627 40.800 -0.009 0.000 0.957 79 D HN 0.471 nan 8.370 nan 0.000 0.484 80 N N -0.033 118.662 118.700 -0.008 0.000 2.703 80 N HA 0.144 4.979 4.740 0.158 0.000 0.283 80 N C 0.990 176.475 175.510 -0.043 0.000 1.851 80 N CA -0.201 52.828 53.050 -0.034 0.000 0.826 80 N CB 0.719 39.176 38.487 -0.050 0.000 1.239 80 N HN -0.021 nan 8.380 nan 0.000 0.495 81 L N 0.513 121.729 121.223 -0.011 0.000 2.131 81 L HA -0.132 4.303 4.340 0.158 0.000 0.210 81 L C 2.280 179.212 176.870 0.103 0.000 1.092 81 L CA 1.320 56.206 54.840 0.077 0.000 0.759 81 L CB -0.077 42.032 42.059 0.083 0.000 0.903 81 L HN 0.313 nan 8.230 nan 0.000 0.435 82 K N -0.328 120.064 120.400 -0.015 0.000 2.155 82 K HA -0.048 4.367 4.320 0.158 0.000 0.203 82 K C 2.065 178.660 176.600 -0.009 0.000 1.052 82 K CA 1.001 57.264 56.287 -0.040 0.000 0.948 82 K CB -0.211 32.142 32.500 -0.245 0.000 0.728 82 K HN 0.325 nan 8.250 nan 0.000 0.448 83 G N -0.241 108.524 108.800 -0.058 0.000 2.403 83 G HA2 -0.179 3.876 3.960 0.158 0.000 0.216 83 G HA3 -0.179 3.876 3.960 0.158 0.000 0.216 83 G C 1.393 176.211 174.900 -0.136 0.000 1.154 83 G CA 0.975 46.032 45.100 -0.072 0.000 0.784 83 G HN 0.201 nan 8.290 nan 0.000 0.538 84 T N 0.902 115.321 114.554 -0.224 0.000 2.720 84 T HA -0.108 4.336 4.350 0.158 0.000 0.268 84 T C 1.643 176.023 174.700 -0.534 0.000 1.037 84 T CA 0.993 62.810 62.100 -0.471 0.000 1.144 84 T CB -0.319 68.165 68.868 -0.639 0.000 0.864 84 T HN 0.305 nan 8.240 nan 0.000 0.444 85 F N 0.474 120.375 119.950 -0.081 0.000 2.660 85 F HA 0.463 5.092 4.527 0.170 0.000 0.302 85 F C 2.065 177.853 175.800 -0.020 0.000 1.103 85 F CA -0.462 57.499 58.000 -0.065 0.000 1.340 85 F CB -0.169 38.765 39.000 -0.110 0.000 1.048 85 F HN 0.090 nan 8.300 nan 0.000 0.551 86 A N 0.429 123.324 122.820 0.125 0.000 1.908 86 A HA -0.225 4.190 4.320 0.158 0.000 0.218 86 A C 2.365 180.015 177.584 0.110 0.000 1.181 86 A CA 2.429 54.542 52.037 0.128 0.000 0.627 86 A CB -1.205 17.846 19.000 0.085 0.000 0.818 86 A HN 0.397 nan 8.150 nan 0.000 0.445 87 T N -1.958 112.640 114.554 0.073 0.000 2.951 87 T HA 0.053 4.497 4.350 0.158 0.000 0.268 87 T C 1.815 176.585 174.700 0.118 0.000 1.073 87 T CA 1.146 63.288 62.100 0.070 0.000 1.134 87 T CB -0.385 68.505 68.868 0.036 0.000 0.884 87 T HN 0.270 nan 8.240 nan 0.000 0.479 88 L N 0.997 122.321 121.223 0.168 0.000 2.056 88 L HA -0.052 4.383 4.340 0.158 0.000 0.207 88 L C 3.164 180.207 176.870 0.289 0.000 1.078 88 L CA 1.227 56.225 54.840 0.263 0.000 0.749 88 L CB -0.607 41.635 42.059 0.306 0.000 0.901 88 L HN 0.367 nan 8.230 nan 0.000 0.433 89 S N -0.054 115.766 115.700 0.198 0.000 2.359 89 S HA -0.324 4.241 4.470 0.158 0.000 0.222 89 S C 1.955 176.642 174.600 0.146 0.000 1.038 89 S CA 2.140 60.466 58.200 0.210 0.000 1.051 89 S CB -0.221 63.116 63.200 0.228 0.000 0.944 89 S HN 0.503 nan 8.310 nan 0.000 0.433 90 E N -0.206 120.050 120.200 0.093 0.000 2.153 90 E HA -0.167 4.277 4.350 0.158 0.000 0.194 90 E C 2.125 178.714 176.600 -0.019 0.000 0.988 90 E CA 1.195 57.604 56.400 0.014 0.000 0.811 90 E CB -0.285 29.437 29.700 0.037 0.000 0.746 90 E HN 0.527 nan 8.360 nan 0.000 0.466 91 L N 0.401 121.654 121.223 0.050 0.000 2.017 91 L HA -0.178 4.257 4.340 0.158 0.000 0.208 91 L C 2.009 178.836 176.870 -0.071 0.000 1.073 91 L CA 2.095 56.928 54.840 -0.012 0.000 0.745 91 L CB -0.419 41.647 42.059 0.011 0.000 0.894 91 L HN 0.190 nan 8.230 nan 0.000 0.432 92 H N -2.138 116.933 119.070 0.001 0.000 2.421 92 H HA -0.188 4.460 4.556 0.153 0.000 0.298 92 H C 2.335 177.612 175.328 -0.084 0.000 1.087 92 H CA 1.749 57.842 56.048 0.075 0.000 1.330 92 H CB -0.385 29.612 29.762 0.393 0.000 1.388 92 H HN 0.570 nan 8.280 nan 0.000 0.526 93 C N 0.313 119.400 119.300 -0.356 0.000 2.587 93 C HA -0.093 4.462 4.460 0.158 0.000 0.282 93 C C 2.234 177.022 174.990 -0.338 0.000 1.277 93 C CA 1.126 59.649 59.018 -0.826 0.000 1.702 93 C CB -0.446 26.501 27.740 -1.323 0.000 2.113 93 C HN 0.555 nan 8.230 nan 0.000 0.490 94 D N 0.252 120.514 120.400 -0.230 0.000 2.194 94 D HA -0.032 4.703 4.640 0.158 0.000 0.204 94 D C 2.206 178.366 176.300 -0.233 0.000 0.964 94 D CA 1.033 54.974 54.000 -0.099 0.000 0.846 94 D CB -0.267 40.541 40.800 0.014 0.000 0.962 94 D HN 0.595 nan 8.370 nan 0.000 0.490 95 K N -0.026 120.189 120.400 -0.308 0.000 2.329 95 K HA 0.220 4.634 4.320 0.158 0.000 0.198 95 K C 2.154 178.383 176.600 -0.619 0.000 1.085 95 K CA 0.086 56.151 56.287 -0.370 0.000 0.961 95 K CB 0.312 32.702 32.500 -0.184 0.000 0.971 95 K HN 0.159 nan 8.250 nan 0.000 0.502 96 L N 0.676 121.603 121.223 -0.495 0.000 2.477 96 L HA 0.104 4.539 4.340 0.158 0.000 0.220 96 L C -0.219 176.490 176.870 -0.269 0.000 1.106 96 L CA 0.140 54.773 54.840 -0.345 0.000 0.851 96 L CB -0.535 41.341 42.059 -0.306 0.000 0.994 96 L HN 0.312 nan 8.230 nan 0.000 0.462 97 H N -1.063 118.033 119.070 0.043 0.000 2.770 97 H HA -0.101 4.549 4.556 0.156 0.000 0.309 97 H C -0.204 175.246 175.328 0.204 0.000 1.206 97 H CA 0.129 56.248 56.048 0.119 0.000 1.147 97 H CB -2.278 27.558 29.762 0.123 0.000 1.422 97 H HN 0.058 nan 8.280 nan 0.000 0.420 98 V N 1.473 121.483 119.914 0.159 0.000 2.432 98 V HA 0.040 4.255 4.120 0.158 0.000 0.271 98 V C 1.076 177.168 176.094 -0.003 0.000 1.046 98 V CA -0.446 61.761 62.300 -0.154 0.000 0.945 98 V CB 1.662 33.260 31.823 -0.375 0.000 0.992 98 V HN 0.295 nan 8.190 nan 0.000 0.471 99 D N 7.838 128.247 120.400 0.014 0.000 2.458 99 D HA 0.104 4.838 4.640 0.158 0.000 0.243 99 D C -1.497 174.495 176.300 -0.514 0.000 1.146 99 D CA -1.796 52.126 54.000 -0.130 0.000 0.877 99 D CB 1.767 42.580 40.800 0.022 0.000 1.176 99 D HN 0.226 nan 8.370 nan 0.000 0.461 100 P HA -0.117 nan 4.420 nan 0.000 0.225 100 P C 0.911 177.869 177.300 -0.570 0.000 1.148 100 P CA 0.653 63.191 63.100 -0.938 0.000 0.779 100 P CB 0.271 31.628 31.700 -0.572 0.000 0.780 101 E N 0.789 120.783 120.200 -0.343 0.000 2.209 101 E HA -0.204 4.240 4.350 0.158 0.000 0.196 101 E C 1.486 177.965 176.600 -0.202 0.000 0.993 101 E CA 1.466 57.754 56.400 -0.187 0.000 0.819 101 E CB -1.105 28.543 29.700 -0.086 0.000 0.745 101 E HN 0.263 nan 8.360 nan 0.000 0.477 102 N N -1.018 117.485 118.700 -0.328 0.000 2.223 102 N HA -0.123 4.712 4.740 0.158 0.000 0.185 102 N C 1.028 176.446 175.510 -0.152 0.000 1.016 102 N CA 1.235 54.144 53.050 -0.234 0.000 0.863 102 N CB -0.183 38.125 38.487 -0.298 0.000 0.983 102 N HN 0.173 nan 8.380 nan 0.000 0.429 103 F N 0.963 120.865 119.950 -0.080 0.000 2.234 103 F HA 0.046 4.658 4.527 0.142 0.000 0.299 103 F C 2.081 177.844 175.800 -0.062 0.000 1.087 103 F CA 0.646 58.594 58.000 -0.087 0.000 1.340 103 F CB -0.460 38.456 39.000 -0.139 0.000 1.031 103 F HN -0.020 nan 8.300 nan 0.000 0.500 104 R N 0.205 120.751 120.500 0.076 0.000 2.090 104 R HA -0.036 4.399 4.340 0.158 0.000 0.228 104 R C 2.222 178.518 176.300 -0.007 0.000 1.110 104 R CA 0.989 57.111 56.100 0.036 0.000 0.973 104 R CB -0.765 29.534 30.300 -0.002 0.000 0.869 104 R HN 0.316 nan 8.270 nan 0.000 0.440 105 L N 0.678 121.854 121.223 -0.079 0.000 2.017 105 L HA -0.202 4.232 4.340 0.158 0.000 0.208 105 L C 2.464 179.309 176.870 -0.041 0.000 1.073 105 L CA 0.869 55.599 54.840 -0.182 0.000 0.745 105 L CB -0.449 41.393 42.059 -0.361 0.000 0.894 105 L HN 0.167 nan 8.230 nan 0.000 0.432 106 L N 0.273 121.507 121.223 0.017 0.000 2.079 106 L HA -0.104 4.331 4.340 0.158 0.000 0.210 106 L C 2.333 179.226 176.870 0.039 0.000 1.081 106 L CA 2.060 56.932 54.840 0.052 0.000 0.752 106 L CB -1.034 41.080 42.059 0.092 0.000 0.896 106 L HN 0.155 nan 8.230 nan 0.000 0.433 107 G N -0.817 108.019 108.800 0.061 0.000 2.418 107 G HA2 -0.309 3.746 3.960 0.158 0.000 0.217 107 G HA3 -0.309 3.746 3.960 0.158 0.000 0.217 107 G C 1.454 176.400 174.900 0.077 0.000 1.158 107 G CA 0.833 45.980 45.100 0.078 0.000 0.771 107 G HN 0.450 nan 8.290 nan 0.000 0.545 108 N N 0.339 119.080 118.700 0.069 0.000 2.142 108 N HA -0.085 4.750 4.740 0.158 0.000 0.186 108 N C 2.362 177.922 175.510 0.084 0.000 1.023 108 N CA 1.040 54.142 53.050 0.087 0.000 0.852 108 N CB -0.510 38.026 38.487 0.083 0.000 0.998 108 N HN 0.190 nan 8.380 nan 0.000 0.424 109 V N 1.599 121.564 119.914 0.085 0.000 2.343 109 V HA -0.184 4.030 4.120 0.158 0.000 0.247 109 V C 2.402 178.494 176.094 -0.004 0.000 1.051 109 V CA 1.037 63.376 62.300 0.065 0.000 1.036 109 V CB -0.571 31.301 31.823 0.081 0.000 0.654 109 V HN 0.194 nan 8.190 nan 0.000 0.451 110 L N 0.100 121.310 121.223 -0.022 0.000 2.012 110 L HA -0.154 4.281 4.340 0.158 0.000 0.210 110 L C 2.376 179.189 176.870 -0.094 0.000 1.073 110 L CA 1.957 56.747 54.840 -0.084 0.000 0.748 110 L CB -0.598 41.376 42.059 -0.142 0.000 0.891 110 L HN 0.129 nan 8.230 nan 0.000 0.431 111 V N -1.070 118.837 119.914 -0.012 0.000 2.332 111 V HA -0.375 3.839 4.120 0.158 0.000 0.248 111 V C 2.642 178.662 176.094 -0.123 0.000 1.055 111 V CA 1.964 64.261 62.300 -0.005 0.000 1.038 111 V CB -0.847 31.090 31.823 0.191 0.000 0.651 111 V HN 0.676 nan 8.190 nan 0.000 0.450 112 C N -0.825 118.455 119.300 -0.034 0.000 2.425 112 C HA -0.098 4.457 4.460 0.158 0.000 0.277 112 C C 2.737 177.680 174.990 -0.078 0.000 1.280 112 C CA 0.763 59.760 59.018 -0.034 0.000 1.744 112 C CB -0.851 26.885 27.740 -0.007 0.000 1.989 112 C HN 0.450 nan 8.230 nan 0.000 0.491 113 V N 1.021 120.874 119.914 -0.102 0.000 2.295 113 V HA -0.220 3.995 4.120 0.158 0.000 0.246 113 V C 2.346 178.344 176.094 -0.161 0.000 1.049 113 V CA 1.867 64.119 62.300 -0.081 0.000 1.024 113 V CB -0.605 31.141 31.823 -0.128 0.000 0.648 113 V HN 0.552 nan 8.190 nan 0.000 0.447 114 L N 0.033 121.040 121.223 -0.360 0.000 2.046 114 L HA -0.168 4.266 4.340 0.158 0.000 0.208 114 L C 2.745 179.331 176.870 -0.473 0.000 1.077 114 L CA 1.594 56.170 54.840 -0.439 0.000 0.747 114 L CB -0.868 40.688 42.059 -0.839 0.000 0.896 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N -0.480 121.911 122.820 -0.716 0.000 1.877 115 A HA -0.301 4.113 4.320 0.158 0.000 0.216 115 A C 2.147 179.738 177.584 0.013 0.000 1.186 115 A CA 1.977 53.847 52.037 -0.278 0.000 0.620 115 A CB -0.860 18.144 19.000 0.006 0.000 0.822 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 H N -0.800 118.227 119.070 -0.072 0.000 2.352 116 H HA -0.179 4.475 4.556 0.162 0.000 0.299 116 H C 1.944 177.232 175.328 -0.066 0.000 1.097 116 H CA 2.458 58.488 56.048 -0.030 0.000 1.311 116 H CB -0.288 29.473 29.762 -0.002 0.000 1.377 116 H HN 0.639 nan 8.280 nan 0.000 0.504 117 H N -1.513 117.347 119.070 -0.350 0.000 2.333 117 H HA 0.044 4.695 4.556 0.159 0.000 0.302 117 H C 1.741 176.693 175.328 -0.626 0.000 1.075 117 H CA 1.670 57.359 56.048 -0.597 0.000 1.348 117 H CB -0.403 28.853 29.762 -0.843 0.000 1.393 117 H HN 0.370 nan 8.280 nan 0.000 0.509 118 F N -0.131 119.814 119.950 -0.008 0.000 2.743 118 F HA 0.166 4.784 4.527 0.153 0.000 0.297 118 F C 1.935 177.759 175.800 0.041 0.000 1.131 118 F CA 0.345 58.358 58.000 0.022 0.000 1.426 118 F CB 0.024 39.066 39.000 0.070 0.000 1.116 118 F HN 0.350 nan 8.300 nan 0.000 0.583 119 G N 1.001 109.892 108.800 0.152 0.000 2.611 119 G HA2 -0.441 3.614 3.960 0.158 0.000 0.301 119 G HA3 -0.441 3.614 3.960 0.158 0.000 0.301 119 G C 1.334 176.356 174.900 0.204 0.000 1.233 119 G CA 0.547 45.724 45.100 0.128 0.000 0.993 119 G HN 0.208 nan 8.290 nan 0.000 0.553 120 K N 0.989 121.472 120.400 0.139 0.000 2.160 120 K HA -0.143 4.271 4.320 0.158 0.000 0.206 120 K C 2.409 179.095 176.600 0.143 0.000 1.047 120 K CA 2.305 58.666 56.287 0.123 0.000 0.930 120 K CB -0.363 32.186 32.500 0.080 0.000 0.720 120 K HN 0.669 nan 8.250 nan 0.000 0.450 121 E N -0.827 119.485 120.200 0.187 0.000 2.265 121 E HA -0.147 4.298 4.350 0.158 0.000 0.196 121 E C -0.095 176.632 176.600 0.211 0.000 0.996 121 E CA 0.212 56.722 56.400 0.184 0.000 0.832 121 E CB 0.017 29.860 29.700 0.238 0.000 0.756 121 E HN 0.105 nan 8.360 nan 0.000 0.491 122 F N 2.322 122.334 119.950 0.103 0.000 2.541 122 F HA 0.089 4.713 4.527 0.162 0.000 0.351 122 F C 0.281 176.121 175.800 0.067 0.000 1.209 122 F CA -0.472 57.571 58.000 0.072 0.000 1.277 122 F CB -0.220 38.850 39.000 0.116 0.000 1.632 122 F HN -0.223 nan 8.300 nan 0.000 0.619 123 T N 2.155 116.634 114.554 -0.125 0.000 2.813 123 T HA 0.213 4.657 4.350 0.158 0.000 0.297 123 T C -1.646 172.925 174.700 -0.216 0.000 1.036 123 T CA -1.392 60.642 62.100 -0.111 0.000 1.044 123 T CB 1.150 69.979 68.868 -0.065 0.000 0.993 123 T HN 0.205 nan 8.240 nan 0.000 0.535 124 P HA -0.056 nan 4.420 nan 0.000 0.214 124 P C -1.396 175.830 177.300 -0.124 0.000 1.163 124 P CA 1.435 64.476 63.100 -0.099 0.000 0.889 124 P CB -1.070 30.607 31.700 -0.040 0.000 0.790 125 P HA -0.072 nan 4.420 nan 0.000 0.219 125 P C 1.525 178.750 177.300 -0.125 0.000 1.150 125 P CA 0.997 64.043 63.100 -0.090 0.000 0.814 125 P CB -0.442 31.220 31.700 -0.063 0.000 0.787 126 V N 0.219 120.018 119.914 -0.192 0.000 2.358 126 V HA -0.234 3.981 4.120 0.158 0.000 0.246 126 V C 2.814 178.726 176.094 -0.302 0.000 1.047 126 V CA 1.783 63.963 62.300 -0.201 0.000 1.035 126 V CB -1.209 30.484 31.823 -0.216 0.000 0.658 126 V HN 0.180 nan 8.190 nan 0.000 0.452 127 Q N 0.242 119.664 119.800 -0.631 0.000 2.050 127 Q HA -0.234 4.201 4.340 0.158 0.000 0.202 127 Q C 2.293 178.262 176.000 -0.051 0.000 0.980 127 Q CA 2.119 57.645 55.803 -0.462 0.000 0.840 127 Q CB -0.306 28.218 28.738 -0.356 0.000 0.898 127 Q HN 0.598 nan 8.270 nan 0.000 0.424 128 A N 0.978 123.758 122.820 -0.067 0.000 1.917 128 A HA -0.217 4.198 4.320 0.158 0.000 0.219 128 A C 2.303 179.874 177.584 -0.022 0.000 1.182 128 A CA 2.080 54.102 52.037 -0.024 0.000 0.633 128 A CB -1.087 17.888 19.000 -0.042 0.000 0.819 128 A HN 0.604 nan 8.150 nan 0.000 0.448 129 A N -1.644 121.147 122.820 -0.048 0.000 1.877 129 A HA -0.081 4.333 4.320 0.158 0.000 0.216 129 A C 2.105 179.631 177.584 -0.097 0.000 1.186 129 A CA 1.581 53.559 52.037 -0.100 0.000 0.620 129 A CB -0.857 18.053 19.000 -0.149 0.000 0.822 129 A HN 0.577 nan 8.150 nan 0.000 0.443 130 Y N 0.309 120.630 120.300 0.034 0.000 2.224 130 Y HA -0.234 4.409 4.550 0.156 0.000 0.289 130 Y C 2.880 178.849 175.900 0.115 0.000 1.146 130 Y CA 1.777 59.958 58.100 0.134 0.000 1.182 130 Y CB -0.109 38.540 38.460 0.315 0.000 0.983 130 Y HN 0.321 nan 8.280 nan 0.000 0.524 131 Q N 0.547 120.474 119.800 0.210 0.000 2.061 131 Q HA -0.216 4.218 4.340 0.158 0.000 0.204 131 Q C 2.077 178.120 176.000 0.072 0.000 0.984 131 Q CA 1.522 57.409 55.803 0.140 0.000 0.846 131 Q CB -0.337 28.459 28.738 0.096 0.000 0.902 131 Q HN 0.509 nan 8.270 nan 0.000 0.421 132 K N 0.034 120.443 120.400 0.014 0.000 2.057 132 K HA -0.067 4.348 4.320 0.158 0.000 0.206 132 K C 2.248 178.823 176.600 -0.042 0.000 1.050 132 K CA 1.039 57.306 56.287 -0.034 0.000 0.935 132 K CB -0.113 32.332 32.500 -0.091 0.000 0.715 132 K HN 0.030 nan 8.250 nan 0.000 0.439 133 V N 1.730 121.608 119.914 -0.059 0.000 2.261 133 V HA -0.226 3.988 4.120 0.158 0.000 0.246 133 V C 2.487 178.580 176.094 -0.002 0.000 1.047 133 V CA 2.007 64.254 62.300 -0.088 0.000 1.015 133 V CB -0.662 31.059 31.823 -0.170 0.000 0.642 133 V HN 0.214 nan 8.190 nan 0.000 0.446 134 V N -0.887 119.110 119.914 0.139 0.000 2.626 134 V HA -0.081 4.134 4.120 0.158 0.000 0.252 134 V C 2.409 178.550 176.094 0.080 0.000 1.067 134 V CA 1.750 64.163 62.300 0.190 0.000 1.081 134 V CB -1.275 30.693 31.823 0.241 0.000 0.686 134 V HN 0.384 nan 8.190 nan 0.000 0.468 135 A N 1.430 124.279 122.820 0.049 0.000 1.898 135 A HA 0.132 4.547 4.320 0.158 0.000 0.216 135 A C 2.377 179.951 177.584 -0.017 0.000 1.181 135 A CA 1.718 53.767 52.037 0.020 0.000 0.620 135 A CB -1.394 17.617 19.000 0.018 0.000 0.819 135 A HN 0.655 nan 8.150 nan 0.000 0.442 136 G N -0.468 108.308 108.800 -0.041 0.000 2.421 136 G HA2 -0.103 3.952 3.960 0.158 0.000 0.216 136 G HA3 -0.103 3.952 3.960 0.158 0.000 0.216 136 G C 1.503 176.337 174.900 -0.111 0.000 1.171 136 G CA 1.264 46.324 45.100 -0.066 0.000 0.775 136 G HN 0.301 nan 8.290 nan 0.000 0.543 137 V N 1.611 121.426 119.914 -0.164 0.000 2.343 137 V HA -0.116 4.099 4.120 0.158 0.000 0.247 137 V C 3.335 179.211 176.094 -0.362 0.000 1.051 137 V CA 1.948 64.033 62.300 -0.358 0.000 1.036 137 V CB -0.872 30.688 31.823 -0.439 0.000 0.654 137 V HN 0.470 nan 8.190 nan 0.000 0.451 138 A N 0.516 123.245 122.820 -0.153 0.000 1.940 138 A HA -0.248 4.167 4.320 0.158 0.000 0.219 138 A C 2.066 179.629 177.584 -0.036 0.000 1.176 138 A CA 2.144 54.145 52.037 -0.060 0.000 0.631 138 A CB -0.672 18.376 19.000 0.079 0.000 0.814 138 A HN 0.597 nan 8.150 nan 0.000 0.446 139 N N 0.461 119.140 118.700 -0.035 0.000 2.120 139 N HA -0.091 4.744 4.740 0.158 0.000 0.188 139 N C 1.891 177.410 175.510 0.014 0.000 1.024 139 N CA 1.605 54.660 53.050 0.008 0.000 0.852 139 N CB -0.658 37.831 38.487 0.004 0.000 1.003 139 N HN 0.466 nan 8.380 nan 0.000 0.424 140 A N 1.134 123.915 122.820 -0.064 0.000 1.902 140 A HA -0.049 4.366 4.320 0.158 0.000 0.217 140 A C 2.341 179.924 177.584 -0.002 0.000 1.181 140 A CA 0.935 52.960 52.037 -0.021 0.000 0.623 140 A CB -0.736 18.270 19.000 0.009 0.000 0.818 140 A HN 0.229 nan 8.150 nan 0.000 0.443 141 L N -1.141 119.927 121.223 -0.257 0.000 2.201 141 L HA -0.119 4.316 4.340 0.158 0.000 0.212 141 L C 2.787 179.706 176.870 0.082 0.000 1.105 141 L CA 0.847 55.478 54.840 -0.348 0.000 0.775 141 L CB -0.267 41.050 42.059 -1.236 0.000 0.913 141 L HN 0.450 nan 8.230 nan 0.000 0.440 142 A N -2.017 120.879 122.820 0.127 0.000 2.178 142 A HA -0.138 4.277 4.320 0.158 0.000 0.211 142 A C 2.064 179.832 177.584 0.307 0.000 1.157 142 A CA 0.262 52.382 52.037 0.138 0.000 0.780 142 A CB -0.695 18.318 19.000 0.021 0.000 0.828 142 A HN 0.413 nan 8.150 nan 0.000 0.476 143 H N 0.730 119.910 119.070 0.185 0.000 2.319 143 H HA -0.092 4.558 4.556 0.156 0.000 0.297 143 H C 0.658 176.111 175.328 0.209 0.000 1.097 143 H CA 1.595 57.738 56.048 0.158 0.000 1.285 143 H CB 0.220 30.045 29.762 0.105 0.000 1.368 143 H HN 0.233 nan 8.280 nan 0.000 0.495 144 K N 0.484 121.017 120.400 0.222 0.000 2.476 144 K HA 0.014 4.429 4.320 0.158 0.000 0.196 144 K C -0.358 176.379 176.600 0.230 0.000 1.025 144 K CA -0.090 56.285 56.287 0.145 0.000 1.138 144 K CB -0.347 32.236 32.500 0.138 0.000 0.860 144 K HN 0.334 nan 8.250 nan 0.000 0.515 145 Y N 1.170 121.535 120.300 0.109 0.000 2.326 145 Y HA 0.015 4.661 4.550 0.159 0.000 0.333 145 Y C 1.139 177.095 175.900 0.094 0.000 1.240 145 Y CA -0.029 58.124 58.100 0.089 0.000 1.365 145 Y CB 0.665 39.156 38.460 0.051 0.000 1.289 145 Y HN 0.297 nan 8.280 nan 0.000 0.548 146 H N 0.000 119.144 119.070 0.124 0.000 2.539 146 H HA 0.000 4.651 4.556 0.159 0.000 0.296 146 H CA 0.000 56.090 56.048 0.069 0.000 1.023 146 H CB 0.000 29.773 29.762 0.018 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496