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 3ewp_1_A DATA FIRST_RESID -2 DATA SEQUENCE LGSVKPATCE KPKFLEYKTC VGDLAVVIAK ALDEFKEFCI VNAANEHMSH DATA SEQUENCE GGGVAKAIAD FCGPDFVEYC ADYVKKHGPQ QKLVTPSFVK GIQCVNNVVG DATA SEQUENCE PRHGDSNLRE KLVAAYKSVL VGGVVNYVVP VLSSGIFGVD FKISIDAMRE DATA SEQUENCE AFKGCAIRVL LFSLSQEHID YFDATCK 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 -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.895 176.870 0.042 0.000 1.165 -2 L CA 0.000 54.865 54.840 0.041 0.000 0.813 -2 L CB 0.000 42.086 42.059 0.046 0.000 0.961 -1 G N 1.139 109.957 108.800 0.031 0.000 2.756 -1 G HA2 -0.102 3.859 3.960 0.002 0.000 0.678 -1 G HA3 -0.102 3.859 3.960 0.002 0.000 0.678 -1 G C -0.444 174.467 174.900 0.018 0.000 1.349 -1 G CA -0.210 44.906 45.100 0.026 0.000 0.847 -1 G HN 0.282 nan 8.290 nan 0.000 0.548 0 S N -1.371 114.335 115.700 0.009 0.000 2.568 0 S HA 0.785 5.255 4.470 0.002 0.000 0.302 0 S C 0.125 174.717 174.600 -0.013 0.000 1.082 0 S CA -0.519 57.681 58.200 0.000 0.000 1.009 0 S CB 2.228 65.427 63.200 -0.001 0.000 1.069 0 S HN 1.423 nan 8.310 nan 0.000 0.500 1 V N 2.014 121.913 119.914 -0.024 0.000 2.924 1 V HA 0.205 4.326 4.120 0.002 0.000 0.305 1 V C 0.809 176.873 176.094 -0.050 0.000 1.073 1 V CA -0.453 61.819 62.300 -0.047 0.000 1.098 1 V CB 1.051 32.836 31.823 -0.063 0.000 1.000 1 V HN 0.925 nan 8.190 nan 0.000 0.484 2 K N 5.136 125.500 120.400 -0.060 0.000 2.491 2 K HA 0.071 4.392 4.320 0.002 0.000 0.279 2 K C -2.299 174.262 176.600 -0.065 0.000 1.026 2 K CA -0.921 55.331 56.287 -0.057 0.000 1.070 2 K CB 0.351 32.814 32.500 -0.062 0.000 0.887 2 K HN 0.391 nan 8.250 nan 0.000 0.481 3 P HA -0.016 nan 4.420 nan 0.000 0.269 3 P C -1.133 176.126 177.300 -0.069 0.000 1.209 3 P CA -0.193 62.872 63.100 -0.058 0.000 0.776 3 P CB 0.839 32.513 31.700 -0.043 0.000 0.876 4 A N 2.132 124.903 122.820 -0.082 0.000 2.520 4 A HA 0.173 4.494 4.320 0.002 0.000 0.235 4 A C 1.475 179.020 177.584 -0.065 0.000 1.065 4 A CA 0.771 52.755 52.037 -0.088 0.000 0.764 4 A CB -0.544 18.391 19.000 -0.109 0.000 1.002 4 A HN 0.684 nan 8.150 nan 0.000 0.502 5 T N -1.301 113.218 114.554 -0.058 0.000 3.081 5 T HA 0.084 4.435 4.350 0.002 0.000 0.250 5 T C 0.535 175.213 174.700 -0.037 0.000 1.100 5 T CA 0.453 62.528 62.100 -0.041 0.000 1.038 5 T CB -0.816 68.032 68.868 -0.032 0.000 0.962 5 T HN 0.540 nan 8.240 nan 0.000 0.516 6 C N 2.966 122.238 119.300 -0.046 0.000 2.466 6 C HA 0.576 5.037 4.460 0.002 0.000 0.379 6 C C 0.645 175.602 174.990 -0.055 0.000 1.251 6 C CA -1.148 57.843 59.018 -0.044 0.000 2.263 6 C CB 0.559 28.267 27.740 -0.053 0.000 2.511 6 C HN 0.471 nan 8.230 nan 0.000 0.573 7 E N 1.399 121.572 120.200 -0.046 0.000 2.283 7 E HA 0.234 4.585 4.350 0.002 0.000 0.271 7 E C -0.227 176.335 176.600 -0.063 0.000 1.031 7 E CA -0.423 55.946 56.400 -0.051 0.000 0.868 7 E CB 0.901 30.576 29.700 -0.042 0.000 1.094 7 E HN 0.676 nan 8.360 nan 0.000 0.401 8 K N 1.639 121.998 120.400 -0.069 0.000 2.355 8 K HA 0.233 4.554 4.320 0.002 0.000 0.270 8 K C -2.135 174.419 176.600 -0.078 0.000 1.003 8 K CA -1.047 55.193 56.287 -0.078 0.000 0.957 8 K CB -0.107 32.349 32.500 -0.074 0.000 0.939 8 K HN 0.130 nan 8.250 nan 0.000 0.482 9 P HA 0.060 nan 4.420 nan 0.000 0.277 9 P C -0.266 176.958 177.300 -0.126 0.000 1.271 9 P CA -0.508 62.552 63.100 -0.067 0.000 0.795 9 P CB 0.934 32.615 31.700 -0.031 0.000 1.101 10 K N -0.741 119.562 120.400 -0.162 0.000 2.155 10 K HA 0.062 4.382 4.320 0.002 0.000 0.203 10 K C -0.143 176.020 176.600 -0.729 0.000 1.052 10 K CA 1.343 57.379 56.287 -0.418 0.000 0.948 10 K CB -0.178 32.105 32.500 -0.362 0.000 0.728 10 K HN 0.381 nan 8.250 nan 0.000 0.448 11 F N -1.210 118.728 119.950 -0.019 0.000 2.685 11 F HA 0.266 4.794 4.527 0.001 0.000 0.315 11 F C -0.964 174.807 175.800 -0.048 0.000 1.126 11 F CA -1.665 56.321 58.000 -0.023 0.000 0.950 11 F CB 0.511 39.506 39.000 -0.007 0.000 1.360 11 F HN -0.335 nan 8.300 nan 0.000 0.469 12 L N 2.130 123.446 121.223 0.155 0.000 2.601 12 L HA 0.105 4.446 4.340 0.002 0.000 0.277 12 L C -0.409 176.435 176.870 -0.042 0.000 1.219 12 L CA 0.579 55.401 54.840 -0.031 0.000 0.915 12 L CB -0.312 41.703 42.059 -0.073 0.000 1.160 12 L HN 0.556 nan 8.230 nan 0.000 0.494 13 E N 4.727 124.861 120.200 -0.110 0.000 2.199 13 E HA 0.327 4.678 4.350 0.002 0.000 0.265 13 E C -1.553 175.010 176.600 -0.061 0.000 0.882 13 E CA -0.607 55.782 56.400 -0.018 0.000 0.759 13 E CB 1.436 31.174 29.700 0.062 0.000 1.148 13 E HN 0.459 nan 8.360 nan 0.000 0.412 14 Y N 1.510 121.923 120.300 0.188 0.000 2.409 14 Y HA 0.423 4.974 4.550 0.001 0.000 0.339 14 Y C 0.190 176.195 175.900 0.176 0.000 1.033 14 Y CA -0.543 57.684 58.100 0.213 0.000 1.094 14 Y CB 1.616 40.299 38.460 0.373 0.000 1.210 14 Y HN 0.276 nan 8.280 nan 0.000 0.456 15 K N 0.552 121.137 120.400 0.309 0.000 2.395 15 K HA 0.771 5.092 4.320 0.002 0.000 0.245 15 K C -0.929 175.730 176.600 0.098 0.000 1.017 15 K CA -1.018 55.367 56.287 0.163 0.000 0.852 15 K CB 2.313 34.840 32.500 0.045 0.000 1.311 15 K HN 0.699 nan 8.250 nan 0.000 0.452 16 T N -2.940 111.645 114.554 0.052 0.000 2.883 16 T HA 0.639 4.990 4.350 0.002 0.000 0.296 16 T C -1.179 173.527 174.700 0.010 0.000 1.117 16 T CA -0.804 61.307 62.100 0.018 0.000 1.006 16 T CB 1.509 70.405 68.868 0.047 0.000 1.191 16 T HN 0.677 nan 8.240 nan 0.000 0.508 17 C N 1.953 121.272 119.300 0.032 0.000 2.871 17 C HA 0.652 5.113 4.460 0.002 0.000 0.378 17 C C -1.030 173.991 174.990 0.052 0.000 1.052 17 C CA -0.311 58.714 59.018 0.011 0.000 1.250 17 C CB 0.369 28.082 27.740 -0.044 0.000 1.689 17 C HN 0.955 nan 8.230 nan 0.000 0.506 18 V N 6.293 126.220 119.914 0.022 0.000 2.439 18 V HA 0.962 5.083 4.120 0.002 0.000 0.282 18 V C 0.914 177.009 176.094 0.002 0.000 1.039 18 V CA 1.279 63.591 62.300 0.021 0.000 0.913 18 V CB 0.954 32.775 31.823 -0.004 0.000 0.983 18 V HN 1.527 nan 8.190 nan 0.000 0.460 19 G N 3.740 112.548 108.800 0.014 0.000 2.340 19 G HA2 0.040 4.001 3.960 0.002 0.000 0.282 19 G HA3 0.040 4.001 3.960 0.002 0.000 0.282 19 G C -1.485 173.410 174.900 -0.008 0.000 1.312 19 G CA -0.928 44.165 45.100 -0.011 0.000 0.942 19 G HN 0.534 nan 8.290 nan 0.000 0.495 20 D N 0.048 120.430 120.400 -0.030 0.000 2.423 20 D HA 0.202 4.843 4.640 0.002 0.000 0.238 20 D C 1.760 177.996 176.300 -0.106 0.000 1.142 20 D CA -0.206 53.769 54.000 -0.041 0.000 0.884 20 D CB 1.425 42.204 40.800 -0.034 0.000 1.199 20 D HN 0.444 nan 8.370 nan 0.000 0.438 21 L N 2.913 124.057 121.223 -0.132 0.000 2.021 21 L HA -0.297 4.044 4.340 0.002 0.000 0.215 21 L C 2.071 178.740 176.870 -0.336 0.000 1.074 21 L CA 2.529 57.193 54.840 -0.293 0.000 0.760 21 L CB -0.734 41.166 42.059 -0.263 0.000 0.889 21 L HN 0.527 nan 8.230 nan 0.000 0.433 22 A N -1.407 121.295 122.820 -0.197 0.000 1.940 22 A HA -0.170 4.151 4.320 0.002 0.000 0.219 22 A C 2.252 179.760 177.584 -0.128 0.000 1.176 22 A CA 2.093 54.055 52.037 -0.125 0.000 0.631 22 A CB -1.104 17.901 19.000 0.008 0.000 0.814 22 A HN 0.360 nan 8.150 nan 0.000 0.446 23 V N -0.463 119.374 119.914 -0.128 0.000 2.307 23 V HA -0.216 3.904 4.120 0.002 0.000 0.245 23 V C 2.575 178.562 176.094 -0.178 0.000 1.045 23 V CA 1.852 64.082 62.300 -0.118 0.000 1.024 23 V CB -0.821 30.949 31.823 -0.089 0.000 0.651 23 V HN 0.382 nan 8.190 nan 0.000 0.449 24 V N 0.096 119.854 119.914 -0.260 0.000 2.231 24 V HA -0.273 3.848 4.120 0.002 0.000 0.248 24 V C 2.345 178.203 176.094 -0.393 0.000 1.054 24 V CA 2.007 64.080 62.300 -0.378 0.000 1.015 24 V CB -0.645 30.775 31.823 -0.671 0.000 0.638 24 V HN 0.373 nan 8.190 nan 0.000 0.444 25 I N 0.625 120.961 120.570 -0.390 0.000 2.286 25 I HA -0.204 3.967 4.170 0.002 0.000 0.248 25 I C 2.689 178.722 176.117 -0.139 0.000 1.115 25 I CA 1.753 62.890 61.300 -0.272 0.000 1.392 25 I CB -1.835 35.975 38.000 -0.316 0.000 1.065 25 I HN 0.306 nan 8.210 nan 0.000 0.418 26 A N 0.755 123.502 122.820 -0.122 0.000 1.883 26 A HA -0.282 4.039 4.320 0.002 0.000 0.217 26 A C 2.491 180.006 177.584 -0.114 0.000 1.186 26 A CA 2.203 54.197 52.037 -0.072 0.000 0.624 26 A CB -0.620 18.346 19.000 -0.058 0.000 0.822 26 A HN 0.425 nan 8.150 nan 0.000 0.444 27 K N -0.466 119.827 120.400 -0.178 0.000 2.002 27 K HA -0.065 4.256 4.320 0.002 0.000 0.209 27 K C 2.196 178.601 176.600 -0.325 0.000 1.048 27 K CA 1.283 57.437 56.287 -0.221 0.000 0.930 27 K CB -0.384 31.979 32.500 -0.229 0.000 0.714 27 K HN 0.338 nan 8.250 nan 0.000 0.438 28 A N 1.386 123.937 122.820 -0.447 0.000 1.908 28 A HA -0.149 4.172 4.320 0.002 0.000 0.218 28 A C 2.148 179.548 177.584 -0.307 0.000 1.181 28 A CA 1.451 53.069 52.037 -0.698 0.000 0.627 28 A CB -0.687 17.618 19.000 -1.159 0.000 0.818 28 A HN 0.360 nan 8.150 nan 0.000 0.445 29 L N -0.874 120.336 121.223 -0.021 0.000 2.083 29 L HA -0.190 4.151 4.340 0.002 0.000 0.209 29 L C 2.346 179.253 176.870 0.062 0.000 1.083 29 L CA 1.709 56.651 54.840 0.170 0.000 0.752 29 L CB -0.436 41.728 42.059 0.174 0.000 0.899 29 L HN 0.435 nan 8.230 nan 0.000 0.433 30 D N -0.485 119.898 120.400 -0.029 0.000 2.149 30 D HA -0.162 4.479 4.640 0.002 0.000 0.201 30 D C 2.108 178.376 176.300 -0.055 0.000 0.972 30 D CA 1.004 54.982 54.000 -0.037 0.000 0.835 30 D CB 0.269 41.035 40.800 -0.057 0.000 0.966 30 D HN 0.229 nan 8.370 nan 0.000 0.476 31 E N -0.836 119.269 120.200 -0.158 0.000 2.086 31 E HA -0.018 4.333 4.350 0.002 0.000 0.190 31 E C 0.033 176.628 176.600 -0.009 0.000 0.975 31 E CA 0.390 56.673 56.400 -0.194 0.000 0.813 31 E CB 0.112 29.524 29.700 -0.479 0.000 0.768 31 E HN 0.256 nan 8.360 nan 0.000 0.457 32 F N 1.141 121.088 119.950 -0.005 0.000 2.420 32 F HA 0.278 4.805 4.527 0.001 0.000 0.342 32 F C 1.322 177.190 175.800 0.113 0.000 1.113 32 F CA -1.147 56.885 58.000 0.053 0.000 1.059 32 F CB 1.344 40.390 39.000 0.077 0.000 1.128 32 F HN -0.305 nan 8.300 nan 0.000 0.475 33 K N 1.083 121.632 120.400 0.249 0.000 2.155 33 K HA -0.045 4.276 4.320 0.002 0.000 0.203 33 K C -0.247 176.444 176.600 0.151 0.000 1.052 33 K CA 0.970 57.352 56.287 0.158 0.000 0.948 33 K CB 0.150 32.698 32.500 0.080 0.000 0.728 33 K HN 0.748 nan 8.250 nan 0.000 0.448 34 E N -1.061 119.227 120.200 0.145 0.000 2.383 34 E HA 0.541 4.892 4.350 0.002 0.000 0.275 34 E C -0.783 175.874 176.600 0.096 0.000 0.918 34 E CA -1.131 55.283 56.400 0.025 0.000 0.764 34 E CB 1.655 31.302 29.700 -0.088 0.000 1.252 34 E HN -0.024 nan 8.360 nan 0.000 0.449 35 F N -1.500 118.392 119.950 -0.096 0.000 2.713 35 F HA 0.624 5.152 4.527 0.001 0.000 0.311 35 F C -1.221 174.468 175.800 -0.185 0.000 1.141 35 F CA -1.619 56.269 58.000 -0.186 0.000 0.939 35 F CB 0.848 39.840 39.000 -0.015 0.000 1.325 35 F HN 0.717 nan 8.300 nan 0.000 0.453 36 C N 3.301 122.558 119.300 -0.073 0.000 2.330 36 C HA 0.774 5.235 4.460 0.002 0.000 0.344 36 C C 0.037 175.198 174.990 0.285 0.000 1.273 36 C CA -0.674 58.328 59.018 -0.025 0.000 1.879 36 C CB -0.156 27.497 27.740 -0.145 0.000 2.376 36 C HN 0.882 nan 8.230 nan 0.000 0.534 37 I N 6.577 127.290 120.570 0.238 0.000 2.359 37 I HA 0.516 4.686 4.170 0.002 0.000 0.294 37 I C -0.458 175.787 176.117 0.213 0.000 0.987 37 I CA -0.297 61.177 61.300 0.289 0.000 1.225 37 I CB 1.441 39.577 38.000 0.226 0.000 1.366 37 I HN 0.547 nan 8.210 nan 0.000 0.466 38 V N 7.037 127.112 119.914 0.269 0.000 2.465 38 V HA 0.299 4.420 4.120 0.002 0.000 0.279 38 V C -0.011 176.183 176.094 0.166 0.000 1.045 38 V CA -0.514 61.913 62.300 0.210 0.000 0.938 38 V CB 1.377 33.334 31.823 0.223 0.000 0.986 38 V HN 0.736 nan 8.190 nan 0.000 0.467 39 N N 3.216 121.982 118.700 0.111 0.000 2.405 39 N HA 0.576 5.317 4.740 0.002 0.000 0.299 39 N C -0.367 175.170 175.510 0.045 0.000 1.075 39 N CA -0.429 52.667 53.050 0.078 0.000 0.884 39 N CB 1.859 40.383 38.487 0.062 0.000 1.194 39 N HN 0.789 nan 8.380 nan 0.000 0.491 40 A N 2.258 125.079 122.820 0.001 0.000 2.650 40 A HA 0.683 5.004 4.320 0.002 0.000 0.320 40 A C 0.051 177.591 177.584 -0.073 0.000 1.466 40 A CA -0.477 51.514 52.037 -0.076 0.000 1.099 40 A CB -0.825 18.092 19.000 -0.137 0.000 1.136 40 A HN 0.771 nan 8.150 nan 0.000 0.532 41 A N 2.991 125.810 122.820 -0.002 0.000 2.261 41 A HA 0.725 5.046 4.320 0.002 0.000 0.323 41 A C 0.216 177.834 177.584 0.055 0.000 1.107 41 A CA -0.584 51.511 52.037 0.095 0.000 0.883 41 A CB 0.465 19.582 19.000 0.195 0.000 1.251 41 A HN 0.953 nan 8.150 nan 0.000 0.502 42 N N -1.297 117.479 118.700 0.126 0.000 2.483 42 N HA 0.292 5.033 4.740 0.002 0.000 0.285 42 N C 0.344 175.907 175.510 0.089 0.000 1.210 42 N CA -0.101 53.067 53.050 0.196 0.000 0.931 42 N CB 0.608 39.251 38.487 0.260 0.000 1.220 42 N HN 0.750 nan 8.380 nan 0.000 0.542 43 E N -1.119 119.078 120.200 -0.006 0.000 2.333 43 E HA -0.246 4.105 4.350 0.002 0.000 0.198 43 E C 0.288 176.781 176.600 -0.177 0.000 1.007 43 E CA 1.037 57.368 56.400 -0.116 0.000 0.845 43 E CB -0.398 29.186 29.700 -0.193 0.000 0.766 43 E HN 0.586 nan 8.360 nan 0.000 0.507 44 H N 0.253 119.348 119.070 0.042 0.000 2.551 44 H HA 0.138 4.694 4.556 0.002 0.000 0.266 44 H C 0.614 175.908 175.328 -0.057 0.000 0.964 44 H CA 0.944 56.996 56.048 0.006 0.000 1.180 44 H CB 0.329 30.093 29.762 0.003 0.000 1.408 44 H HN 0.157 nan 8.280 nan 0.000 0.563 45 M N 0.577 120.171 119.600 -0.011 0.000 2.653 45 M HA -0.208 4.273 4.480 0.002 0.000 0.203 45 M C 1.691 177.628 176.300 -0.605 0.000 0.502 45 M CA 0.925 56.070 55.300 -0.258 0.000 0.601 45 M CB -2.520 30.009 32.600 -0.119 0.000 2.228 45 M HN 0.366 nan 8.290 nan 0.000 0.711 46 S N -0.988 114.552 115.700 -0.268 0.000 2.428 46 S HA -0.064 4.407 4.470 0.002 0.000 0.230 46 S C 0.790 175.318 174.600 -0.120 0.000 1.014 46 S CA 1.417 59.517 58.200 -0.166 0.000 0.957 46 S CB -0.516 62.681 63.200 -0.005 0.000 0.784 46 S HN 0.771 nan 8.310 nan 0.000 0.499 47 H N -0.317 118.827 119.070 0.123 0.000 2.791 47 H HA -0.131 4.426 4.556 0.002 0.000 0.302 47 H C 1.021 176.411 175.328 0.104 0.000 1.198 47 H CA -0.058 56.068 56.048 0.131 0.000 1.145 47 H CB -1.728 28.155 29.762 0.202 0.000 1.385 47 H HN 0.551 nan 8.280 nan 0.000 0.409 48 G N -0.382 108.511 108.800 0.156 0.000 2.623 48 G HA2 0.366 4.327 3.960 0.002 0.000 0.214 48 G HA3 0.366 4.327 3.960 0.002 0.000 0.214 48 G C 0.839 175.798 174.900 0.099 0.000 1.138 48 G CA 0.579 45.746 45.100 0.112 0.000 0.794 48 G HN 0.693 nan 8.290 nan 0.000 0.535 49 G N -2.598 106.260 108.800 0.097 0.000 2.749 49 G HA2 0.615 4.576 3.960 0.002 0.000 0.300 49 G HA3 0.615 4.576 3.960 0.002 0.000 0.300 49 G C 0.348 175.284 174.900 0.059 0.000 1.352 49 G CA 0.107 45.250 45.100 0.071 0.000 0.789 49 G HN 1.241 nan 8.290 nan 0.000 0.509 50 G N -1.532 107.293 108.800 0.041 0.000 2.575 50 G HA2 -0.055 3.906 3.960 0.002 0.000 0.267 50 G HA3 -0.055 3.906 3.960 0.002 0.000 0.267 50 G C 1.273 176.197 174.900 0.040 0.000 1.264 50 G CA 0.888 46.004 45.100 0.026 0.000 0.935 50 G HN 1.794 nan 8.290 nan 0.000 0.568 51 V N 1.095 121.032 119.914 0.037 0.000 2.626 51 V HA 0.114 4.235 4.120 0.002 0.000 0.252 51 V C 3.186 179.310 176.094 0.049 0.000 1.067 51 V CA 3.113 65.453 62.300 0.067 0.000 1.081 51 V CB -0.994 30.900 31.823 0.118 0.000 0.686 51 V HN 1.762 nan 8.190 nan 0.000 0.468 52 A N -0.370 122.480 122.820 0.050 0.000 1.902 52 A HA -0.263 4.058 4.320 0.002 0.000 0.217 52 A C 2.347 179.987 177.584 0.093 0.000 1.181 52 A CA 2.173 54.251 52.037 0.068 0.000 0.623 52 A CB -0.562 18.555 19.000 0.195 0.000 0.818 52 A HN 0.578 nan 8.150 nan 0.000 0.443 53 K N -0.368 120.104 120.400 0.121 0.000 2.057 53 K HA -0.062 4.258 4.320 0.002 0.000 0.206 53 K C 2.184 178.842 176.600 0.097 0.000 1.050 53 K CA 1.168 57.535 56.287 0.133 0.000 0.935 53 K CB -0.327 32.237 32.500 0.106 0.000 0.715 53 K HN 0.353 nan 8.250 nan 0.000 0.439 54 A N 1.392 124.251 122.820 0.064 0.000 1.902 54 A HA -0.131 4.189 4.320 0.002 0.000 0.217 54 A C 2.094 179.700 177.584 0.037 0.000 1.181 54 A CA 1.409 53.475 52.037 0.049 0.000 0.623 54 A CB -0.520 18.493 19.000 0.022 0.000 0.818 54 A HN 0.339 nan 8.150 nan 0.000 0.443 55 I N -0.400 120.155 120.570 -0.025 0.000 2.202 55 I HA -0.256 3.915 4.170 0.002 0.000 0.242 55 I C 3.020 179.052 176.117 -0.141 0.000 1.091 55 I CA 0.944 62.172 61.300 -0.119 0.000 1.368 55 I CB -0.402 37.477 38.000 -0.201 0.000 1.058 55 I HN 0.362 nan 8.210 nan 0.000 0.410 56 A N 0.736 123.532 122.820 -0.040 0.000 1.892 56 A HA -0.297 4.024 4.320 0.002 0.000 0.218 56 A C 1.941 179.636 177.584 0.185 0.000 1.188 56 A CA 2.438 54.597 52.037 0.204 0.000 0.631 56 A CB -0.739 18.475 19.000 0.357 0.000 0.822 56 A HN 0.380 nan 8.150 nan 0.000 0.447 57 D N -1.571 118.916 120.400 0.144 0.000 2.144 57 D HA -0.096 4.545 4.640 0.002 0.000 0.200 57 D C 1.617 177.989 176.300 0.120 0.000 0.978 57 D CA 1.199 55.275 54.000 0.127 0.000 0.833 57 D CB -0.377 40.489 40.800 0.109 0.000 0.961 57 D HN 0.532 nan 8.370 nan 0.000 0.470 58 F N 0.935 120.864 119.950 -0.035 0.000 2.098 58 F HA -0.163 4.365 4.527 0.001 0.000 0.294 58 F C 2.301 178.067 175.800 -0.056 0.000 1.107 58 F CA 1.155 59.124 58.000 -0.052 0.000 1.234 58 F CB -0.288 38.663 39.000 -0.082 0.000 1.002 58 F HN -0.057 nan 8.300 nan 0.000 0.472 59 C N 1.072 120.413 119.300 0.067 0.000 2.425 59 C HA 0.313 4.774 4.460 0.002 0.000 0.277 59 C C 1.351 176.380 174.990 0.064 0.000 1.280 59 C CA 0.969 59.975 59.018 -0.020 0.000 1.744 59 C CB -1.656 25.905 27.740 -0.299 0.000 1.989 59 C HN 0.926 nan 8.230 nan 0.000 0.491 60 G N -0.311 108.557 108.800 0.113 0.000 2.566 60 G HA2 -0.087 3.874 3.960 0.002 0.000 0.599 60 G HA3 -0.087 3.874 3.960 0.002 0.000 0.599 60 G C -2.155 172.820 174.900 0.125 0.000 1.292 60 G CA -0.117 45.029 45.100 0.077 0.000 0.922 60 G HN -0.013 nan 8.290 nan 0.000 0.514 61 P HA 0.004 nan 4.420 nan 0.000 0.218 61 P C 1.125 178.404 177.300 -0.035 0.000 1.149 61 P CA 1.715 64.829 63.100 0.023 0.000 0.817 61 P CB -0.025 31.668 31.700 -0.012 0.000 0.785 62 D N -0.842 119.437 120.400 -0.201 0.000 2.123 62 D HA -0.179 4.462 4.640 0.002 0.000 0.196 62 D C 1.819 178.037 176.300 -0.136 0.000 0.992 62 D CA 1.031 54.743 54.000 -0.479 0.000 0.833 62 D CB -0.656 39.248 40.800 -1.493 0.000 0.954 62 D HN 0.162 nan 8.370 nan 0.000 0.455 63 F N 1.992 121.940 119.950 -0.003 0.000 2.102 63 F HA -0.198 4.330 4.527 0.002 0.000 0.298 63 F C 2.251 178.221 175.800 0.283 0.000 1.105 63 F CA 0.954 59.151 58.000 0.328 0.000 1.239 63 F CB -0.387 38.787 39.000 0.290 0.000 0.991 63 F HN -0.263 nan 8.300 nan 0.000 0.474 64 V N 0.919 120.934 119.914 0.169 0.000 2.287 64 V HA -0.349 3.772 4.120 0.002 0.000 0.248 64 V C 2.467 178.568 176.094 0.013 0.000 1.053 64 V CA 2.404 64.751 62.300 0.080 0.000 1.027 64 V CB -0.862 31.056 31.823 0.158 0.000 0.646 64 V HN 0.519 nan 8.190 nan 0.000 0.447 65 E N -0.795 119.430 120.200 0.041 0.000 2.051 65 E HA -0.292 4.059 4.350 0.002 0.000 0.192 65 E C 2.222 178.858 176.600 0.061 0.000 0.991 65 E CA 1.765 58.185 56.400 0.034 0.000 0.799 65 E CB -0.366 29.345 29.700 0.017 0.000 0.748 65 E HN 0.682 nan 8.360 nan 0.000 0.449 66 Y N 0.903 121.218 120.300 0.025 0.000 2.081 66 Y HA -0.366 4.185 4.550 0.002 0.000 0.280 66 Y C 2.472 178.395 175.900 0.038 0.000 1.163 66 Y CA 2.169 60.318 58.100 0.082 0.000 1.135 66 Y CB -0.519 38.047 38.460 0.178 0.000 0.970 66 Y HN 0.227 nan 8.280 nan 0.000 0.498 67 C N -0.005 119.359 119.300 0.107 0.000 2.429 67 C HA -0.140 4.321 4.460 0.002 0.000 0.277 67 C C 3.041 178.041 174.990 0.017 0.000 1.262 67 C CA 1.097 60.134 59.018 0.031 0.000 1.733 67 C CB -1.799 25.876 27.740 -0.109 0.000 2.010 67 C HN 0.745 nan 8.230 nan 0.000 0.483 68 A N 0.973 123.787 122.820 -0.010 0.000 1.902 68 A HA -0.181 4.140 4.320 0.002 0.000 0.217 68 A C 1.769 179.350 177.584 -0.004 0.000 1.181 68 A CA 2.122 54.156 52.037 -0.005 0.000 0.623 68 A CB -0.580 18.414 19.000 -0.010 0.000 0.818 68 A HN 0.548 nan 8.150 nan 0.000 0.443 69 D N -1.576 118.808 120.400 -0.028 0.000 2.097 69 D HA -0.164 4.477 4.640 0.002 0.000 0.195 69 D C 1.719 177.989 176.300 -0.050 0.000 0.989 69 D CA 1.552 55.515 54.000 -0.062 0.000 0.827 69 D CB -0.521 40.221 40.800 -0.097 0.000 0.966 69 D HN 0.640 nan 8.370 nan 0.000 0.456 70 Y N 1.318 121.521 120.300 -0.162 0.000 2.163 70 Y HA -0.215 4.336 4.550 0.002 0.000 0.288 70 Y C 2.350 178.285 175.900 0.058 0.000 1.136 70 Y CA 1.074 59.147 58.100 -0.045 0.000 1.147 70 Y CB -0.063 38.331 38.460 -0.109 0.000 0.987 70 Y HN -0.223 nan 8.280 nan 0.000 0.509 71 V N 0.668 120.738 119.914 0.260 0.000 2.343 71 V HA -0.335 3.786 4.120 0.002 0.000 0.247 71 V C 2.321 178.457 176.094 0.071 0.000 1.051 71 V CA 2.272 64.683 62.300 0.184 0.000 1.036 71 V CB -0.673 31.230 31.823 0.134 0.000 0.654 71 V HN 0.322 nan 8.190 nan 0.000 0.451 72 K N 0.011 120.419 120.400 0.014 0.000 2.074 72 K HA -0.250 4.071 4.320 0.002 0.000 0.209 72 K C 2.172 178.707 176.600 -0.107 0.000 1.048 72 K CA 1.542 57.806 56.287 -0.038 0.000 0.926 72 K CB 0.019 32.490 32.500 -0.048 0.000 0.713 72 K HN 0.335 nan 8.250 nan 0.000 0.444 73 K N -0.692 119.581 120.400 -0.211 0.000 2.137 73 K HA -0.036 4.285 4.320 0.002 0.000 0.202 73 K C 1.587 177.842 176.600 -0.575 0.000 1.052 73 K CA 1.493 57.516 56.287 -0.439 0.000 0.961 73 K CB -0.351 31.750 32.500 -0.665 0.000 0.741 73 K HN 0.414 nan 8.250 nan 0.000 0.452 74 H N -0.505 118.464 119.070 -0.167 0.000 2.652 74 H HA 0.340 4.897 4.556 0.002 0.000 0.274 74 H C 0.757 176.088 175.328 0.004 0.000 1.021 74 H CA 0.239 56.221 56.048 -0.110 0.000 1.187 74 H CB 0.706 30.347 29.762 -0.201 0.000 1.505 74 H HN 0.373 nan 8.280 nan 0.000 0.530 75 G N 1.366 110.219 108.800 0.088 0.000 2.693 75 G HA2 -0.227 3.734 3.960 0.002 0.000 0.226 75 G HA3 -0.227 3.734 3.960 0.002 0.000 0.226 75 G C -2.387 172.588 174.900 0.126 0.000 1.354 75 G CA -0.697 44.459 45.100 0.093 0.000 0.873 75 G HN 0.178 nan 8.290 nan 0.000 0.562 76 P HA 0.290 nan 4.420 nan 0.000 0.269 76 P C -0.858 176.471 177.300 0.048 0.000 1.215 76 P CA 0.336 63.452 63.100 0.027 0.000 0.780 76 P CB 0.918 32.574 31.700 -0.074 0.000 0.898 77 Q N 1.564 121.383 119.800 0.033 0.000 2.323 77 Q HA 0.190 4.531 4.340 0.002 0.000 0.271 77 Q C 0.734 176.748 176.000 0.024 0.000 1.048 77 Q CA -0.714 55.119 55.803 0.049 0.000 0.792 77 Q CB 2.273 31.049 28.738 0.063 0.000 1.280 77 Q HN 0.373 nan 8.270 nan 0.000 0.441 78 Q N 0.735 120.551 119.800 0.025 0.000 2.378 78 Q HA 0.058 4.398 4.340 0.002 0.000 0.205 78 Q C -0.068 175.951 176.000 0.033 0.000 0.954 78 Q CA 0.913 56.732 55.803 0.026 0.000 0.901 78 Q CB 0.602 29.352 28.738 0.020 0.000 0.981 78 Q HN 0.449 nan 8.270 nan 0.000 0.483 79 K N -0.056 120.361 120.400 0.028 0.000 2.565 79 K HA 0.382 4.703 4.320 0.002 0.000 0.251 79 K C -2.090 174.509 176.600 -0.001 0.000 0.956 79 K CA -0.540 55.762 56.287 0.025 0.000 0.809 79 K CB 1.284 33.799 32.500 0.025 0.000 1.267 79 K HN -0.048 nan 8.250 nan 0.000 0.438 80 L N 4.672 125.894 121.223 -0.002 0.000 2.482 80 L HA 0.429 4.770 4.340 0.002 0.000 0.269 80 L C -1.692 175.161 176.870 -0.028 0.000 0.967 80 L CA -0.542 54.253 54.840 -0.074 0.000 0.851 80 L CB 2.099 44.082 42.059 -0.127 0.000 1.242 80 L HN 0.412 nan 8.230 nan 0.000 0.404 81 V N 3.791 123.672 119.914 -0.056 0.000 2.385 81 V HA 0.634 4.755 4.120 0.002 0.000 0.269 81 V C 0.488 176.526 176.094 -0.093 0.000 1.043 81 V CA -0.031 62.248 62.300 -0.035 0.000 0.906 81 V CB 1.037 32.849 31.823 -0.019 0.000 0.995 81 V HN 0.886 nan 8.190 nan 0.000 0.467 82 T N 4.037 118.529 114.554 -0.104 0.000 2.930 82 T HA 0.667 5.018 4.350 0.002 0.000 0.290 82 T C -2.855 171.636 174.700 -0.347 0.000 1.052 82 T CA -2.397 59.505 62.100 -0.330 0.000 1.017 82 T CB 2.345 71.091 68.868 -0.203 0.000 1.137 82 T HN 0.405 nan 8.240 nan 0.000 0.511 83 P HA 0.118 nan 4.420 nan 0.000 0.269 83 P C 0.615 177.701 177.300 -0.356 0.000 1.217 83 P CA -0.245 62.513 63.100 -0.571 0.000 0.783 83 P CB 0.752 31.864 31.700 -0.979 0.000 0.898 84 S N 0.141 115.623 115.700 -0.365 0.000 2.497 84 S HA 0.083 4.554 4.470 0.002 0.000 0.221 84 S C 0.706 175.309 174.600 0.005 0.000 1.037 84 S CA -0.131 57.987 58.200 -0.138 0.000 0.920 84 S CB -0.807 62.299 63.200 -0.157 0.000 0.800 84 S HN 0.327 nan 8.310 nan 0.000 0.505 85 F N 0.547 120.485 119.950 -0.021 0.000 3.069 85 F HA -0.147 4.381 4.527 0.002 0.000 0.285 85 F C -0.295 175.467 175.800 -0.063 0.000 0.827 85 F CA 0.256 58.241 58.000 -0.024 0.000 1.108 85 F CB -2.237 36.773 39.000 0.017 0.000 1.252 85 F HN 0.140 nan 8.300 nan 0.000 0.483 86 V N 0.181 120.096 119.914 0.002 0.000 2.483 86 V HA 0.234 4.355 4.120 0.002 0.000 0.297 86 V C 0.474 176.522 176.094 -0.076 0.000 1.027 86 V CA -1.669 60.612 62.300 -0.031 0.000 0.855 86 V CB 1.904 33.736 31.823 0.015 0.000 0.995 86 V HN 0.157 nan 8.190 nan 0.000 0.424 87 K N 2.785 123.151 120.400 -0.056 0.000 2.511 87 K HA 0.237 4.558 4.320 0.002 0.000 0.280 87 K C 1.273 177.811 176.600 -0.103 0.000 1.008 87 K CA 1.410 57.655 56.287 -0.069 0.000 1.050 87 K CB 0.148 32.626 32.500 -0.037 0.000 0.889 87 K HN 1.194 nan 8.250 nan 0.000 0.484 88 G N 3.666 112.377 108.800 -0.147 0.000 2.253 88 G HA2 -0.247 3.714 3.960 0.002 0.000 0.251 88 G HA3 -0.247 3.714 3.960 0.002 0.000 0.251 88 G C 0.183 174.781 174.900 -0.503 0.000 0.998 88 G CA 0.229 45.205 45.100 -0.206 0.000 0.621 88 G HN 0.612 nan 8.290 nan 0.000 0.524 89 I N 1.676 121.957 120.570 -0.481 0.000 2.337 89 I HA 0.249 4.419 4.170 0.002 0.000 0.285 89 I C 1.491 177.369 176.117 -0.398 0.000 1.041 89 I CA -0.520 60.390 61.300 -0.650 0.000 1.199 89 I CB 1.196 38.914 38.000 -0.470 0.000 1.370 89 I HN 0.123 nan 8.210 nan 0.000 0.470 90 Q N 3.843 123.414 119.800 -0.382 0.000 2.124 90 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 90 Q C 0.475 176.341 176.000 -0.224 0.000 0.977 90 Q CA 1.149 56.796 55.803 -0.260 0.000 0.850 90 Q CB 0.160 28.759 28.738 -0.231 0.000 0.901 90 Q HN 0.905 nan 8.270 nan 0.000 0.429 91 C N -4.697 114.478 119.300 -0.207 0.000 3.292 91 C HA 0.620 5.081 4.460 0.002 0.000 0.338 91 C C -0.865 174.069 174.990 -0.094 0.000 1.323 91 C CA -1.429 57.496 59.018 -0.156 0.000 1.232 91 C CB 0.701 28.367 27.740 -0.123 0.000 1.517 91 C HN -0.074 nan 8.230 nan 0.000 0.470 92 V N 2.662 122.551 119.914 -0.041 0.000 2.398 92 V HA 0.476 4.597 4.120 0.002 0.000 0.286 92 V C -0.215 175.923 176.094 0.073 0.000 1.026 92 V CA 0.111 62.428 62.300 0.029 0.000 0.868 92 V CB 1.442 33.305 31.823 0.066 0.000 0.982 92 V HN 0.857 nan 8.190 nan 0.000 0.443 93 N N 4.909 123.667 118.700 0.096 0.000 2.527 93 N HA 0.193 4.934 4.740 0.002 0.000 0.236 93 N C -0.473 175.106 175.510 0.114 0.000 0.999 93 N CA -0.222 52.891 53.050 0.104 0.000 0.935 93 N CB 0.388 38.955 38.487 0.134 0.000 1.132 93 N HN 0.637 nan 8.380 nan 0.000 0.511 94 N N 2.842 121.614 118.700 0.120 0.000 2.406 94 N HA 0.143 4.883 4.740 0.002 0.000 0.251 94 N C -0.822 174.743 175.510 0.093 0.000 1.069 94 N CA -0.160 52.973 53.050 0.139 0.000 0.947 94 N CB 1.654 40.273 38.487 0.220 0.000 1.111 94 N HN 0.173 nan 8.380 nan 0.000 0.497 95 V N 2.722 122.675 119.914 0.065 0.000 2.417 95 V HA 0.224 4.345 4.120 0.002 0.000 0.291 95 V C 0.325 176.438 176.094 0.032 0.000 1.024 95 V CA -0.871 61.447 62.300 0.030 0.000 0.861 95 V CB 2.074 33.889 31.823 -0.013 0.000 0.985 95 V HN 0.286 nan 8.190 nan 0.000 0.436 96 V N 4.917 124.866 119.914 0.058 0.000 2.372 96 V HA 0.457 4.578 4.120 0.002 0.000 0.261 96 V C 1.076 177.244 176.094 0.122 0.000 1.055 96 V CA -0.078 62.297 62.300 0.125 0.000 0.930 96 V CB 0.764 32.665 31.823 0.131 0.000 1.031 96 V HN 0.968 nan 8.190 nan 0.000 0.479 97 G N 6.831 115.729 108.800 0.163 0.000 2.599 97 G HA2 0.504 4.465 3.960 0.002 0.000 0.264 97 G HA3 0.504 4.465 3.960 0.002 0.000 0.264 97 G C -2.281 172.747 174.900 0.212 0.000 1.200 97 G CA -0.878 44.303 45.100 0.135 0.000 0.896 97 G HN 0.567 nan 8.290 nan 0.000 0.536 98 P HA 0.314 nan 4.420 nan 0.000 0.279 98 P C -0.524 176.765 177.300 -0.019 0.000 1.282 98 P CA -0.433 62.666 63.100 -0.001 0.000 0.788 98 P CB 1.282 32.971 31.700 -0.018 0.000 1.139 99 R N -1.760 118.654 120.500 -0.143 0.000 2.892 99 R HA 0.360 4.701 4.340 0.002 0.000 0.265 99 R C 0.039 176.316 176.300 -0.038 0.000 1.025 99 R CA -0.945 55.068 56.100 -0.145 0.000 0.982 99 R CB 0.469 30.549 30.300 -0.366 0.000 1.185 99 R HN 0.590 nan 8.270 nan 0.000 0.484 100 H N -0.170 118.877 119.070 -0.037 0.000 3.094 100 H HA 0.047 4.604 4.556 0.001 0.000 0.320 100 H C 1.183 176.489 175.328 -0.036 0.000 1.000 100 H CA 2.330 58.366 56.048 -0.019 0.000 1.413 100 H CB 0.299 30.062 29.762 0.001 0.000 1.405 100 H HN 0.827 nan 8.280 nan 0.000 0.586 101 G N 3.656 112.121 108.800 -0.557 0.000 2.179 101 G HA2 -0.290 3.671 3.960 0.002 0.000 0.260 101 G HA3 -0.290 3.671 3.960 0.002 0.000 0.260 101 G C -0.012 174.788 174.900 -0.168 0.000 0.977 101 G CA 0.193 45.100 45.100 -0.322 0.000 0.641 101 G HN 0.716 nan 8.290 nan 0.000 0.533 102 D N 1.358 121.672 120.400 -0.143 0.000 2.399 102 D HA 0.475 5.116 4.640 0.002 0.000 0.241 102 D C 1.188 177.435 176.300 -0.089 0.000 1.133 102 D CA 0.753 54.694 54.000 -0.100 0.000 0.890 102 D CB 1.145 41.890 40.800 -0.091 0.000 1.201 102 D HN 0.560 nan 8.370 nan 0.000 0.432 103 S N 1.004 116.664 115.700 -0.067 0.000 2.592 103 S HA 0.125 4.596 4.470 0.002 0.000 0.271 103 S C 0.641 175.212 174.600 -0.048 0.000 1.326 103 S CA -0.747 57.419 58.200 -0.056 0.000 1.024 103 S CB 0.465 63.639 63.200 -0.043 0.000 0.921 103 S HN 0.668 nan 8.310 nan 0.000 0.527 104 N N -0.658 118.016 118.700 -0.043 0.000 2.735 104 N HA -0.165 4.576 4.740 0.002 0.000 0.248 104 N C 0.440 175.930 175.510 -0.033 0.000 1.083 104 N CA 0.469 53.500 53.050 -0.033 0.000 0.703 104 N CB -0.875 37.597 38.487 -0.025 0.000 1.005 104 N HN 0.687 nan 8.380 nan 0.000 0.550 105 L N 0.562 121.758 121.223 -0.045 0.000 2.017 105 L HA -0.081 4.260 4.340 0.002 0.000 0.208 105 L C 2.360 179.217 176.870 -0.022 0.000 1.073 105 L CA 1.868 56.682 54.840 -0.043 0.000 0.745 105 L CB -0.424 41.594 42.059 -0.068 0.000 0.894 105 L HN 0.240 nan 8.230 nan 0.000 0.432 106 R N -0.322 120.164 120.500 -0.022 0.000 2.115 106 R HA -0.212 4.129 4.340 0.002 0.000 0.239 106 R C 2.230 178.532 176.300 0.002 0.000 1.133 106 R CA 2.274 58.368 56.100 -0.010 0.000 0.935 106 R CB -0.438 29.852 30.300 -0.017 0.000 0.853 106 R HN 0.553 nan 8.270 nan 0.000 0.433 107 E N 0.191 120.389 120.200 -0.004 0.000 2.110 107 E HA -0.199 4.152 4.350 0.002 0.000 0.193 107 E C 1.987 178.591 176.600 0.006 0.000 0.988 107 E CA 1.117 57.518 56.400 0.002 0.000 0.804 107 E CB 0.016 29.714 29.700 -0.003 0.000 0.745 107 E HN 0.330 nan 8.360 nan 0.000 0.458 108 K N 0.582 120.981 120.400 -0.001 0.000 2.097 108 K HA -0.115 4.205 4.320 0.002 0.000 0.206 108 K C 2.228 178.832 176.600 0.007 0.000 1.049 108 K CA 0.856 57.142 56.287 -0.001 0.000 0.933 108 K CB -0.104 32.388 32.500 -0.013 0.000 0.717 108 K HN 0.071 nan 8.250 nan 0.000 0.442 109 L N 0.425 121.662 121.223 0.024 0.000 2.046 109 L HA -0.201 4.140 4.340 0.002 0.000 0.208 109 L C 2.323 179.271 176.870 0.130 0.000 1.077 109 L CA 0.914 55.792 54.840 0.064 0.000 0.747 109 L CB -0.544 41.583 42.059 0.114 0.000 0.896 109 L HN -0.023 nan 8.230 nan 0.000 0.432 110 V N 0.192 120.161 119.914 0.092 0.000 2.287 110 V HA -0.356 3.765 4.120 0.002 0.000 0.248 110 V C 2.784 178.918 176.094 0.067 0.000 1.053 110 V CA 2.004 64.349 62.300 0.076 0.000 1.027 110 V CB -1.010 30.829 31.823 0.027 0.000 0.646 110 V HN 0.511 nan 8.190 nan 0.000 0.447 111 A N -0.174 122.670 122.820 0.039 0.000 1.908 111 A HA -0.151 4.170 4.320 0.002 0.000 0.218 111 A C 2.434 180.029 177.584 0.019 0.000 1.181 111 A CA 2.272 54.327 52.037 0.029 0.000 0.627 111 A CB -0.850 18.160 19.000 0.017 0.000 0.818 111 A HN 0.601 nan 8.150 nan 0.000 0.445 112 A N -1.248 121.561 122.820 -0.019 0.000 1.865 112 A HA -0.119 4.202 4.320 0.002 0.000 0.217 112 A C 2.093 179.611 177.584 -0.111 0.000 1.191 112 A CA 1.684 53.666 52.037 -0.092 0.000 0.623 112 A CB -0.907 17.980 19.000 -0.189 0.000 0.826 112 A HN 0.588 nan 8.150 nan 0.000 0.444 113 Y N 0.085 120.351 120.300 -0.056 0.000 2.274 113 Y HA -0.142 4.408 4.550 0.002 0.000 0.290 113 Y C 2.405 178.319 175.900 0.023 0.000 1.145 113 Y CA 1.724 59.756 58.100 -0.114 0.000 1.203 113 Y CB -0.193 37.998 38.460 -0.450 0.000 0.984 113 Y HN 0.251 nan 8.280 nan 0.000 0.533 114 K N -0.129 120.363 120.400 0.153 0.000 2.097 114 K HA -0.160 4.161 4.320 0.002 0.000 0.206 114 K C 2.183 178.865 176.600 0.137 0.000 1.049 114 K CA 1.566 57.951 56.287 0.164 0.000 0.933 114 K CB -0.308 32.252 32.500 0.100 0.000 0.717 114 K HN 0.339 nan 8.250 nan 0.000 0.442 115 S N 0.301 116.056 115.700 0.092 0.000 2.547 115 S HA -0.047 4.424 4.470 0.002 0.000 0.235 115 S C 1.859 176.511 174.600 0.086 0.000 0.980 115 S CA 0.509 58.752 58.200 0.070 0.000 0.941 115 S CB -0.200 63.025 63.200 0.042 0.000 0.763 115 S HN -0.007 nan 8.310 nan 0.000 0.532 116 V N 1.002 120.992 119.914 0.126 0.000 2.490 116 V HA 0.020 4.141 4.120 0.002 0.000 0.250 116 V C 1.064 177.186 176.094 0.047 0.000 1.061 116 V CA 0.837 63.211 62.300 0.123 0.000 1.064 116 V CB -0.762 31.215 31.823 0.256 0.000 0.670 116 V HN 0.421 nan 8.190 nan 0.000 0.461 117 L N 0.201 121.418 121.223 -0.010 0.000 2.453 117 L HA 0.202 4.543 4.340 0.002 0.000 0.272 117 L C -0.208 176.740 176.870 0.131 0.000 1.182 117 L CA 0.843 55.664 54.840 -0.031 0.000 0.858 117 L CB 0.770 42.803 42.059 -0.044 0.000 1.120 117 L HN -0.095 nan 8.230 nan 0.000 0.474 118 V N 2.346 122.409 119.914 0.248 0.000 2.588 118 V HA 0.567 4.688 4.120 0.002 0.000 0.304 118 V C 0.549 176.703 176.094 0.100 0.000 1.042 118 V CA -1.036 61.353 62.300 0.148 0.000 0.877 118 V CB 1.747 33.649 31.823 0.131 0.000 0.996 118 V HN 0.878 nan 8.190 nan 0.000 0.425 119 G N 2.229 111.059 108.800 0.050 0.000 2.272 119 G HA2 0.438 4.399 3.960 0.002 0.000 0.247 119 G HA3 0.438 4.399 3.960 0.002 0.000 0.247 119 G C 1.070 175.969 174.900 -0.001 0.000 1.272 119 G CA 0.735 45.850 45.100 0.025 0.000 0.921 119 G HN 1.980 nan 8.290 nan 0.000 0.495 120 G N 0.257 109.049 108.800 -0.013 0.000 2.143 120 G HA2 -0.154 3.807 3.960 0.002 0.000 0.249 120 G HA3 -0.154 3.807 3.960 0.002 0.000 0.249 120 G C 0.143 174.993 174.900 -0.083 0.000 0.981 120 G CA 0.300 45.374 45.100 -0.044 0.000 0.665 120 G HN 1.303 nan 8.290 nan 0.000 0.528 121 V N 0.584 120.443 119.914 -0.091 0.000 2.495 121 V HA 0.594 4.715 4.120 0.002 0.000 0.298 121 V C 1.304 177.262 176.094 -0.225 0.000 1.031 121 V CA -0.007 62.149 62.300 -0.241 0.000 0.871 121 V CB 1.716 33.310 31.823 -0.382 0.000 0.988 121 V HN 0.789 nan 8.190 nan 0.000 0.432 122 V N 0.582 120.317 119.914 -0.298 0.000 3.455 122 V HA 0.433 4.554 4.120 0.002 0.000 0.250 122 V C 0.439 176.342 176.094 -0.319 0.000 1.230 122 V CA 0.235 62.415 62.300 -0.200 0.000 1.105 122 V CB 0.138 31.869 31.823 -0.153 0.000 0.850 122 V HN 0.720 nan 8.190 nan 0.000 0.461 123 N N 0.584 118.923 118.700 -0.601 0.000 2.372 123 N HA 0.603 5.344 4.740 0.002 0.000 0.291 123 N C -1.832 173.265 175.510 -0.687 0.000 1.024 123 N CA -0.109 52.456 53.050 -0.808 0.000 0.873 123 N CB 1.732 39.534 38.487 -1.142 0.000 1.206 123 N HN 0.427 nan 8.380 nan 0.000 0.486 124 Y N -0.328 119.809 120.300 -0.271 0.000 2.477 124 Y HA 0.466 5.017 4.550 0.002 0.000 0.347 124 Y C -0.192 175.808 175.900 0.167 0.000 0.981 124 Y CA -0.987 57.118 58.100 0.008 0.000 1.033 124 Y CB 1.921 40.344 38.460 -0.061 0.000 1.245 124 Y HN 0.083 nan 8.280 nan 0.000 0.455 125 V N 4.303 124.437 119.914 0.366 0.000 2.378 125 V HA 0.569 4.690 4.120 0.002 0.000 0.288 125 V C -0.892 175.493 176.094 0.486 0.000 1.016 125 V CA -0.753 61.741 62.300 0.324 0.000 0.840 125 V CB 1.383 33.224 31.823 0.031 0.000 0.994 125 V HN 0.538 nan 8.190 nan 0.000 0.431 126 V N 7.596 127.802 119.914 0.486 0.000 2.577 126 V HA 0.537 4.658 4.120 0.002 0.000 0.303 126 V C -2.321 173.671 176.094 -0.170 0.000 1.042 126 V CA -1.611 60.861 62.300 0.287 0.000 0.872 126 V CB 2.374 34.411 31.823 0.358 0.000 0.998 126 V HN 0.682 nan 8.190 nan 0.000 0.423 127 P HA 0.344 nan 4.420 nan 0.000 0.281 127 P C -0.567 176.564 177.300 -0.281 0.000 1.281 127 P CA -0.565 61.989 63.100 -0.910 0.000 0.811 127 P CB 1.420 32.648 31.700 -0.786 0.000 1.154 128 V N 1.937 121.722 119.914 -0.214 0.000 2.326 128 V HA 0.051 4.172 4.120 0.002 0.000 0.249 128 V C 0.884 176.976 176.094 -0.003 0.000 1.114 128 V CA -0.112 62.178 62.300 -0.015 0.000 1.028 128 V CB -1.150 30.643 31.823 -0.049 0.000 1.170 128 V HN 0.317 nan 8.190 nan 0.000 0.494 129 L N 4.259 125.494 121.223 0.019 0.000 2.543 129 L HA 0.051 4.391 4.340 0.002 0.000 0.285 129 L C 1.505 178.368 176.870 -0.013 0.000 1.236 129 L CA 0.629 55.407 54.840 -0.103 0.000 0.871 129 L CB 0.232 42.072 42.059 -0.364 0.000 1.121 129 L HN 0.857 nan 8.230 nan 0.000 0.501 130 S N -0.361 115.339 115.700 0.000 0.000 2.929 130 S HA -0.206 4.265 4.470 0.002 0.000 0.271 130 S C 1.214 175.898 174.600 0.141 0.000 1.295 130 S CA 1.310 59.594 58.200 0.140 0.000 1.277 130 S CB -1.051 62.251 63.200 0.169 0.000 1.557 130 S HN 0.961 nan 8.310 nan 0.000 0.666 131 S N 0.124 115.874 115.700 0.083 0.000 2.575 131 S HA 0.456 4.926 4.470 0.002 0.000 0.215 131 S C 1.315 175.997 174.600 0.137 0.000 0.966 131 S CA 0.546 58.810 58.200 0.107 0.000 0.911 131 S CB 0.389 63.620 63.200 0.051 0.000 0.780 131 S HN 0.789 nan 8.310 nan 0.000 0.514 132 G N 2.502 111.358 108.800 0.093 0.000 2.992 132 G HA2 0.329 4.290 3.960 0.002 0.000 0.201 132 G HA3 0.329 4.290 3.960 0.002 0.000 0.201 132 G C 0.961 175.919 174.900 0.097 0.000 2.057 132 G CA 0.037 45.184 45.100 0.077 0.000 0.800 132 G HN 0.534 nan 8.290 nan 0.000 0.700 133 I N -1.595 119.022 120.570 0.079 0.000 3.251 133 I HA 0.220 4.391 4.170 0.002 0.000 0.277 133 I C 1.500 177.829 176.117 0.354 0.000 1.268 133 I CA 0.661 62.053 61.300 0.154 0.000 1.449 133 I CB 0.037 38.107 38.000 0.117 0.000 1.083 133 I HN 0.053 nan 8.210 nan 0.000 0.464 134 F N 2.603 122.584 119.950 0.053 0.000 2.661 134 F HA 0.284 4.812 4.527 0.002 0.000 0.298 134 F C 2.179 178.024 175.800 0.075 0.000 1.137 134 F CA 0.432 58.465 58.000 0.055 0.000 1.454 134 F CB -0.911 38.113 39.000 0.041 0.000 1.103 134 F HN 0.378 nan 8.300 nan 0.000 0.577 135 G N 0.319 109.266 108.800 0.245 0.000 2.148 135 G HA2 -0.257 3.704 3.960 0.002 0.000 0.254 135 G HA3 -0.257 3.704 3.960 0.002 0.000 0.254 135 G C 0.156 175.168 174.900 0.187 0.000 0.981 135 G CA 0.284 45.478 45.100 0.157 0.000 0.670 135 G HN 0.171 nan 8.290 nan 0.000 0.528 136 V N 1.243 121.271 119.914 0.190 0.000 2.546 136 V HA 0.388 4.509 4.120 0.002 0.000 0.284 136 V C 0.793 176.948 176.094 0.100 0.000 1.050 136 V CA -0.476 61.919 62.300 0.157 0.000 0.981 136 V CB 1.660 33.553 31.823 0.117 0.000 0.990 136 V HN 0.407 nan 8.190 nan 0.000 0.474 137 D N 3.572 124.004 120.400 0.052 0.000 2.520 137 D HA -0.111 4.530 4.640 0.002 0.000 0.243 137 D C 1.026 177.227 176.300 -0.165 0.000 1.160 137 D CA 0.011 53.967 54.000 -0.072 0.000 0.877 137 D CB 0.468 41.183 40.800 -0.142 0.000 1.150 137 D HN 0.467 nan 8.370 nan 0.000 0.494 138 F N 3.627 123.463 119.950 -0.191 0.000 2.202 138 F HA -0.101 4.427 4.527 0.002 0.000 0.301 138 F C 1.774 177.378 175.800 -0.327 0.000 1.082 138 F CA 0.862 58.657 58.000 -0.341 0.000 1.313 138 F CB -0.436 38.115 39.000 -0.747 0.000 1.024 138 F HN 0.254 nan 8.300 nan 0.000 0.495 139 K N 1.193 120.946 120.400 -1.079 0.000 2.025 139 K HA -0.053 4.268 4.320 0.002 0.000 0.207 139 K C 2.095 178.475 176.600 -0.368 0.000 1.049 139 K CA 1.999 57.660 56.287 -1.045 0.000 0.933 139 K CB -0.423 31.293 32.500 -1.307 0.000 0.714 139 K HN 0.378 nan 8.250 nan 0.000 0.438 140 I N 0.526 120.929 120.570 -0.280 0.000 2.394 140 I HA -0.246 3.925 4.170 0.002 0.000 0.251 140 I C 2.581 178.676 176.117 -0.036 0.000 1.136 140 I CA 0.804 62.033 61.300 -0.118 0.000 1.425 140 I CB -0.273 37.667 38.000 -0.099 0.000 1.079 140 I HN 0.115 nan 8.210 nan 0.000 0.425 141 S N 1.100 116.794 115.700 -0.009 0.000 2.355 141 S HA -0.077 4.394 4.470 0.002 0.000 0.222 141 S C 2.071 176.691 174.600 0.033 0.000 1.031 141 S CA 1.157 59.426 58.200 0.116 0.000 0.993 141 S CB -0.200 63.085 63.200 0.141 0.000 0.859 141 S HN 0.313 nan 8.310 nan 0.000 0.453 142 I N 1.518 122.099 120.570 0.019 0.000 2.226 142 I HA -0.164 4.007 4.170 0.002 0.000 0.245 142 I C 2.095 178.199 176.117 -0.020 0.000 1.100 142 I CA 1.277 62.588 61.300 0.018 0.000 1.374 142 I CB -0.481 37.696 38.000 0.296 0.000 1.057 142 I HN 0.239 nan 8.210 nan 0.000 0.413 143 D N 1.286 121.717 120.400 0.052 0.000 2.116 143 D HA -0.215 4.426 4.640 0.002 0.000 0.193 143 D C 2.251 178.503 176.300 -0.081 0.000 0.998 143 D CA 1.807 55.809 54.000 0.003 0.000 0.836 143 D CB -0.286 40.527 40.800 0.022 0.000 0.951 143 D HN 0.371 nan 8.370 nan 0.000 0.449 144 A N 0.656 123.421 122.820 -0.092 0.000 1.933 144 A HA -0.164 4.157 4.320 0.002 0.000 0.218 144 A C 2.177 179.580 177.584 -0.302 0.000 1.175 144 A CA 1.665 53.645 52.037 -0.095 0.000 0.628 144 A CB -0.623 18.401 19.000 0.041 0.000 0.814 144 A HN 0.263 nan 8.150 nan 0.000 0.444 145 M N -0.568 118.597 119.600 -0.724 0.000 2.067 145 M HA -0.203 4.278 4.480 0.002 0.000 0.260 145 M C 2.294 178.200 176.300 -0.657 0.000 1.069 145 M CA 1.870 56.388 55.300 -1.302 0.000 1.117 145 M CB -0.228 31.450 32.600 -1.537 0.000 1.334 145 M HN 0.386 nan 8.290 nan 0.000 0.407 146 R N -0.116 120.220 120.500 -0.274 0.000 2.096 146 R HA -0.193 4.148 4.340 0.002 0.000 0.235 146 R C 2.199 178.495 176.300 -0.006 0.000 1.127 146 R CA 1.898 57.994 56.100 -0.007 0.000 0.968 146 R CB -0.562 29.739 30.300 0.002 0.000 0.861 146 R HN 0.606 nan 8.270 nan 0.000 0.440 147 E N 0.768 120.924 120.200 -0.074 0.000 2.051 147 E HA -0.202 4.149 4.350 0.002 0.000 0.192 147 E C 1.949 178.531 176.600 -0.030 0.000 0.991 147 E CA 1.307 57.685 56.400 -0.037 0.000 0.799 147 E CB -0.038 29.639 29.700 -0.039 0.000 0.748 147 E HN 0.366 nan 8.360 nan 0.000 0.449 148 A N 0.169 122.915 122.820 -0.123 0.000 1.930 148 A HA -0.122 4.199 4.320 0.002 0.000 0.217 148 A C 1.697 179.349 177.584 0.114 0.000 1.175 148 A CA 1.079 53.071 52.037 -0.075 0.000 0.627 148 A CB -0.498 18.388 19.000 -0.191 0.000 0.815 148 A HN 0.341 nan 8.150 nan 0.000 0.443 149 F N -0.037 119.935 119.950 0.037 0.000 2.743 149 F HA 0.238 4.766 4.527 0.002 0.000 0.297 149 F C 1.093 176.912 175.800 0.031 0.000 1.131 149 F CA -0.450 57.564 58.000 0.022 0.000 1.426 149 F CB -0.584 38.435 39.000 0.031 0.000 1.116 149 F HN 0.087 nan 8.300 nan 0.000 0.583 150 K N 0.499 121.029 120.400 0.217 0.000 2.524 150 K HA 0.185 4.506 4.320 0.002 0.000 0.279 150 K C 1.351 178.022 176.600 0.119 0.000 0.993 150 K CA 1.073 57.450 56.287 0.151 0.000 1.030 150 K CB 0.061 32.621 32.500 0.101 0.000 0.891 150 K HN 0.448 nan 8.250 nan 0.000 0.488 151 G N 2.739 111.604 108.800 0.109 0.000 2.184 151 G HA2 -0.293 3.668 3.960 0.002 0.000 0.264 151 G HA3 -0.293 3.668 3.960 0.002 0.000 0.264 151 G C 0.079 175.027 174.900 0.080 0.000 0.975 151 G CA 0.306 45.466 45.100 0.100 0.000 0.642 151 G HN 0.657 nan 8.290 nan 0.000 0.536 152 C N 1.473 120.812 119.300 0.064 0.000 2.435 152 C HA 0.719 5.180 4.460 0.002 0.000 0.375 152 C C 1.298 176.272 174.990 -0.027 0.000 1.281 152 C CA 0.021 59.043 59.018 0.007 0.000 1.963 152 C CB 0.716 28.439 27.740 -0.028 0.000 2.490 152 C HN 1.044 nan 8.230 nan 0.000 0.557 153 A N 5.311 128.109 122.820 -0.038 0.000 3.056 153 A HA 0.571 4.892 4.320 0.002 0.000 0.274 153 A C 0.099 177.636 177.584 -0.077 0.000 1.661 153 A CA -0.043 51.959 52.037 -0.058 0.000 1.363 153 A CB -0.720 18.234 19.000 -0.077 0.000 1.139 153 A HN 0.883 nan 8.150 nan 0.000 0.598 154 I N -2.945 117.559 120.570 -0.110 0.000 3.191 154 I HA 0.704 4.875 4.170 0.002 0.000 0.313 154 I C -0.682 175.340 176.117 -0.157 0.000 1.193 154 I CA -1.487 59.740 61.300 -0.121 0.000 0.968 154 I CB 2.019 39.929 38.000 -0.151 0.000 1.262 154 I HN 0.153 nan 8.210 nan 0.000 0.456 155 R N 1.969 122.373 120.500 -0.161 0.000 2.437 155 R HA 0.738 5.079 4.340 0.002 0.000 0.310 155 R C -1.511 174.735 176.300 -0.091 0.000 0.955 155 R CA -0.881 55.132 56.100 -0.144 0.000 0.851 155 R CB 2.490 32.657 30.300 -0.222 0.000 1.161 155 R HN 0.483 nan 8.270 nan 0.000 0.446 156 V N 4.797 124.729 119.914 0.030 0.000 2.407 156 V HA 0.231 4.352 4.120 0.002 0.000 0.291 156 V C -0.804 175.491 176.094 0.335 0.000 1.018 156 V CA -0.828 61.570 62.300 0.164 0.000 0.842 156 V CB 1.731 33.616 31.823 0.104 0.000 0.996 156 V HN 0.501 nan 8.190 nan 0.000 0.426 157 L N 6.601 128.054 121.223 0.383 0.000 2.270 157 L HA 0.540 4.881 4.340 0.002 0.000 0.286 157 L C -0.485 176.520 176.870 0.224 0.000 1.059 157 L CA -0.043 54.937 54.840 0.233 0.000 0.839 157 L CB 0.928 43.033 42.059 0.077 0.000 1.221 157 L HN 0.631 nan 8.230 nan 0.000 0.431 158 L N 6.588 127.870 121.223 0.097 0.000 2.349 158 L HA 0.574 4.915 4.340 0.002 0.000 0.275 158 L C -0.614 176.311 176.870 0.092 0.000 1.115 158 L CA 0.252 55.092 54.840 -0.000 0.000 0.820 158 L CB 0.530 42.381 42.059 -0.348 0.000 1.135 158 L HN 0.587 nan 8.230 nan 0.000 0.445 159 F N 2.427 122.358 119.950 -0.032 0.000 2.629 159 F HA 0.883 5.411 4.527 0.002 0.000 0.316 159 F C -0.567 175.238 175.800 0.009 0.000 1.081 159 F CA -0.673 57.308 58.000 -0.031 0.000 0.954 159 F CB 1.639 40.608 39.000 -0.052 0.000 1.337 159 F HN 0.538 nan 8.300 nan 0.000 0.474 160 S N 1.160 116.956 115.700 0.159 0.000 2.578 160 S HA 0.409 4.880 4.470 0.002 0.000 0.272 160 S C -0.138 174.500 174.600 0.063 0.000 1.145 160 S CA -0.828 57.408 58.200 0.060 0.000 0.835 160 S CB 1.210 64.453 63.200 0.071 0.000 1.104 160 S HN 0.930 nan 8.310 nan 0.000 0.458 161 L N 1.676 122.899 121.223 0.000 0.000 2.275 161 L HA 0.135 4.476 4.340 0.002 0.000 0.215 161 L C 1.243 178.031 176.870 -0.137 0.000 1.119 161 L CA 0.794 55.606 54.840 -0.046 0.000 0.790 161 L CB -0.118 41.912 42.059 -0.049 0.000 0.919 161 L HN 0.537 nan 8.230 nan 0.000 0.443 162 S N -0.697 114.833 115.700 -0.284 0.000 2.422 162 S HA 0.100 4.571 4.470 0.002 0.000 0.298 162 S C 0.716 175.142 174.600 -0.291 0.000 1.118 162 S CA -0.638 57.297 58.200 -0.443 0.000 1.083 162 S CB 1.482 64.047 63.200 -1.057 0.000 0.971 162 S HN 0.162 nan 8.310 nan 0.000 0.478 163 Q N 3.559 123.255 119.800 -0.173 0.000 2.135 163 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 163 Q C 1.805 177.764 176.000 -0.069 0.000 0.981 163 Q CA 2.210 57.962 55.803 -0.085 0.000 0.856 163 Q CB -0.197 28.509 28.738 -0.053 0.000 0.902 163 Q HN 0.912 nan 8.270 nan 0.000 0.425 164 E N -1.228 118.891 120.200 -0.134 0.000 2.110 164 E HA -0.242 4.109 4.350 0.002 0.000 0.193 164 E C 1.705 178.256 176.600 -0.082 0.000 0.988 164 E CA 1.136 57.484 56.400 -0.087 0.000 0.804 164 E CB -0.130 29.490 29.700 -0.132 0.000 0.745 164 E HN 0.686 nan 8.360 nan 0.000 0.458 165 H N -0.505 118.309 119.070 -0.426 0.000 2.321 165 H HA -0.137 4.420 4.556 0.001 0.000 0.300 165 H C 2.088 177.450 175.328 0.057 0.000 1.087 165 H CA 1.023 56.852 56.048 -0.364 0.000 1.319 165 H CB 0.191 29.762 29.762 -0.318 0.000 1.379 165 H HN 0.210 nan 8.280 nan 0.000 0.501 166 I N 1.237 121.903 120.570 0.158 0.000 2.353 166 I HA -0.192 3.978 4.170 0.002 0.000 0.248 166 I C 1.735 177.968 176.117 0.193 0.000 1.119 166 I CA 0.996 62.397 61.300 0.169 0.000 1.417 166 I CB -0.899 37.156 38.000 0.092 0.000 1.078 166 I HN 0.230 nan 8.210 nan 0.000 0.421 167 D N -0.303 120.184 120.400 0.146 0.000 2.123 167 D HA -0.258 4.383 4.640 0.002 0.000 0.196 167 D C 2.122 178.522 176.300 0.166 0.000 0.992 167 D CA 1.206 55.283 54.000 0.129 0.000 0.833 167 D CB -0.498 40.364 40.800 0.103 0.000 0.954 167 D HN 0.348 nan 8.370 nan 0.000 0.455 168 Y N 0.730 121.130 120.300 0.166 0.000 2.097 168 Y HA -0.289 4.262 4.550 0.002 0.000 0.282 168 Y C 2.215 178.187 175.900 0.121 0.000 1.152 168 Y CA 1.445 59.661 58.100 0.193 0.000 1.136 168 Y CB -0.745 37.961 38.460 0.409 0.000 0.975 168 Y HN -0.062 nan 8.280 nan 0.000 0.498 169 F N 1.381 121.309 119.950 -0.038 0.000 2.120 169 F HA -0.267 4.260 4.527 0.001 0.000 0.300 169 F C 2.051 177.712 175.800 -0.233 0.000 1.095 169 F CA 2.288 60.172 58.000 -0.195 0.000 1.249 169 F CB -0.602 38.342 39.000 -0.092 0.000 0.995 169 F HN 0.104 nan 8.300 nan 0.000 0.480 170 D N 0.360 120.666 120.400 -0.157 0.000 2.182 170 D HA -0.160 4.481 4.640 0.002 0.000 0.201 170 D C 2.253 178.377 176.300 -0.294 0.000 0.986 170 D CA 1.404 55.282 54.000 -0.203 0.000 0.847 170 D CB -0.527 40.255 40.800 -0.030 0.000 0.942 170 D HN 0.418 nan 8.370 nan 0.000 0.467 171 A N 0.328 122.961 122.820 -0.311 0.000 2.167 171 A HA -0.051 4.270 4.320 0.002 0.000 0.214 171 A C 2.184 179.520 177.584 -0.414 0.000 1.151 171 A CA 1.585 53.439 52.037 -0.305 0.000 0.735 171 A CB -0.481 18.378 19.000 -0.233 0.000 0.802 171 A HN 0.337 nan 8.150 nan 0.000 0.467 172 T N -4.583 109.609 114.554 -0.603 0.000 3.067 172 T HA -0.059 4.292 4.350 0.002 0.000 0.261 172 T C 1.377 175.798 174.700 -0.465 0.000 1.110 172 T CA 1.127 62.899 62.100 -0.548 0.000 1.113 172 T CB -0.794 67.697 68.868 -0.629 0.000 0.917 172 T HN 0.314 nan 8.240 nan 0.000 0.499 173 C N 1.721 120.713 119.300 -0.514 0.000 2.613 173 C HA 0.359 4.820 4.460 0.002 0.000 0.273 173 C C 1.387 176.250 174.990 -0.213 0.000 1.304 173 C CA -0.979 57.823 59.018 -0.359 0.000 1.702 173 C CB -1.384 26.136 27.740 -0.367 0.000 1.792 173 C HN 0.454 nan 8.230 nan 0.000 0.588 174 K N 0.000 120.277 120.400 -0.204 0.000 2.780 174 K HA 0.000 4.321 4.320 0.002 0.000 0.191 174 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 174 K CB 0.000 32.420 32.500 -0.134 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543