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 1e4c_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP QSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 E N 0.961 121.188 120.200 0.045 0.000 2.280 2 E HA 0.465 4.815 4.350 -0.000 0.000 0.264 2 E C 0.526 177.110 176.600 -0.026 0.000 1.064 2 E CA -0.881 55.547 56.400 0.046 0.000 0.900 2 E CB 1.658 31.369 29.700 0.018 0.000 1.123 2 E HN 0.452 nan 8.360 nan 0.000 0.418 3 R N 1.362 121.816 120.500 -0.077 0.000 2.096 3 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 3 R C 1.549 177.745 176.300 -0.174 0.000 1.139 3 R CA 2.227 58.164 56.100 -0.271 0.000 0.952 3 R CB -0.273 29.883 30.300 -0.240 0.000 0.854 3 R HN 0.655 nan 8.270 nan 0.000 0.436 4 N N 0.197 118.841 118.700 -0.093 0.000 2.166 4 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 4 N C 1.399 176.879 175.510 -0.051 0.000 1.019 4 N CA 1.001 54.012 53.050 -0.065 0.000 0.856 4 N CB -0.023 38.439 38.487 -0.042 0.000 0.993 4 N HN 0.162 nan 8.380 nan 0.000 0.426 5 K N 1.421 121.795 120.400 -0.044 0.000 2.057 5 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 5 K C 2.243 178.824 176.600 -0.032 0.000 1.050 5 K CA 0.457 56.728 56.287 -0.026 0.000 0.935 5 K CB -0.751 31.742 32.500 -0.013 0.000 0.715 5 K HN 0.217 nan 8.250 nan 0.000 0.439 6 L N 0.573 121.759 121.223 -0.062 0.000 2.093 6 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 6 L C 2.448 179.285 176.870 -0.055 0.000 1.085 6 L CA 1.121 55.923 54.840 -0.063 0.000 0.755 6 L CB -0.563 41.422 42.059 -0.125 0.000 0.904 6 L HN 0.082 nan 8.230 nan 0.000 0.435 7 A N 0.073 122.847 122.820 -0.076 0.000 1.902 7 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 7 A C 2.397 179.975 177.584 -0.009 0.000 1.181 7 A CA 1.553 53.563 52.037 -0.044 0.000 0.623 7 A CB -0.488 18.480 19.000 -0.053 0.000 0.818 7 A HN 0.294 nan 8.150 nan 0.000 0.443 8 R N -0.803 119.691 120.500 -0.010 0.000 2.083 8 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 8 R C 2.533 178.843 176.300 0.017 0.000 1.137 8 R CA 1.888 57.992 56.100 0.006 0.000 0.951 8 R CB -0.337 29.965 30.300 0.002 0.000 0.851 8 R HN 0.695 nan 8.270 nan 0.000 0.434 9 Q N 0.135 119.944 119.800 0.014 0.000 2.124 9 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 9 Q C 2.165 178.188 176.000 0.038 0.000 0.977 9 Q CA 1.281 57.099 55.803 0.026 0.000 0.850 9 Q CB -0.060 28.693 28.738 0.025 0.000 0.901 9 Q HN 0.378 nan 8.270 nan 0.000 0.429 10 I N 0.352 120.944 120.570 0.036 0.000 2.179 10 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 10 I C 2.110 178.260 176.117 0.056 0.000 1.088 10 I CA 1.202 62.533 61.300 0.051 0.000 1.357 10 I CB -0.199 37.828 38.000 0.046 0.000 1.051 10 I HN 0.203 nan 8.210 nan 0.000 0.409 11 I N 0.544 121.145 120.570 0.052 0.000 2.226 11 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 11 I C 1.956 178.112 176.117 0.066 0.000 1.100 11 I CA 1.367 62.706 61.300 0.065 0.000 1.374 11 I CB -0.473 37.564 38.000 0.062 0.000 1.057 11 I HN 0.235 nan 8.210 nan 0.000 0.413 12 D N 0.231 120.662 120.400 0.053 0.000 2.178 12 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 12 D C 2.228 178.555 176.300 0.044 0.000 0.980 12 D CA 1.358 55.388 54.000 0.048 0.000 0.842 12 D CB -0.300 40.523 40.800 0.039 0.000 0.948 12 D HN 0.271 nan 8.370 nan 0.000 0.472 13 T N -0.158 114.424 114.554 0.046 0.000 2.821 13 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 13 T C 2.230 176.945 174.700 0.025 0.000 1.046 13 T CA 0.749 62.874 62.100 0.042 0.000 1.139 13 T CB -0.440 68.463 68.868 0.059 0.000 0.871 13 T HN 0.235 nan 8.240 nan 0.000 0.454 14 C N 1.129 120.452 119.300 0.038 0.000 2.432 14 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 14 C C 2.658 177.631 174.990 -0.029 0.000 1.249 14 C CA 0.446 59.478 59.018 0.024 0.000 1.725 14 C CB -1.344 26.444 27.740 0.080 0.000 2.028 14 C HN 0.543 nan 8.230 nan 0.000 0.477 15 L N 1.610 122.853 121.223 0.033 0.000 2.017 15 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 15 L C 2.415 179.241 176.870 -0.073 0.000 1.073 15 L CA 2.403 57.251 54.840 0.013 0.000 0.745 15 L CB -0.887 41.232 42.059 0.101 0.000 0.894 15 L HN 0.288 nan 8.230 nan 0.000 0.432 16 E N -0.533 119.646 120.200 -0.035 0.000 2.106 16 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 16 E C 2.257 178.800 176.600 -0.095 0.000 0.984 16 E CA 1.797 58.170 56.400 -0.044 0.000 0.806 16 E CB -0.363 29.335 29.700 -0.003 0.000 0.750 16 E HN 0.577 nan 8.360 nan 0.000 0.458 17 M N -0.507 119.031 119.600 -0.102 0.000 2.159 17 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 17 M C 1.685 177.863 176.300 -0.203 0.000 1.063 17 M CA 1.806 57.023 55.300 -0.138 0.000 1.110 17 M CB -0.088 32.453 32.600 -0.097 0.000 1.374 17 M HN 0.103 nan 8.290 nan 0.000 0.411 18 T N -0.024 114.361 114.554 -0.281 0.000 2.812 18 T HA -0.074 4.276 4.350 -0.000 0.000 0.264 18 T C 1.717 176.261 174.700 -0.261 0.000 1.042 18 T CA 1.148 63.020 62.100 -0.382 0.000 1.140 18 T CB -0.222 68.141 68.868 -0.842 0.000 0.870 18 T HN 0.449 nan 8.240 nan 0.000 0.445 19 R N 0.554 120.936 120.500 -0.197 0.000 2.120 19 R HA 0.095 4.435 4.340 -0.000 0.000 0.234 19 R C 2.059 178.291 176.300 -0.114 0.000 1.123 19 R CA 0.882 56.912 56.100 -0.116 0.000 0.975 19 R CB -0.392 29.869 30.300 -0.066 0.000 0.866 19 R HN 0.359 nan 8.270 nan 0.000 0.446 20 L N -0.404 120.722 121.223 -0.162 0.000 2.610 20 L HA 0.108 4.448 4.340 -0.000 0.000 0.232 20 L C 1.130 177.863 176.870 -0.228 0.000 1.149 20 L CA 0.505 55.205 54.840 -0.235 0.000 0.872 20 L CB 0.028 41.830 42.059 -0.429 0.000 0.992 20 L HN 0.465 nan 8.230 nan 0.000 0.447 21 G N -0.071 108.627 108.800 -0.170 0.000 2.136 21 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 21 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 21 G C 0.704 175.527 174.900 -0.127 0.000 0.989 21 G CA 0.358 45.384 45.100 -0.124 0.000 0.682 21 G HN 0.351 nan 8.290 nan 0.000 0.522 22 L N -0.878 120.243 121.223 -0.169 0.000 2.416 22 L HA 0.283 4.623 4.340 -0.000 0.000 0.216 22 L C 1.044 177.840 176.870 -0.123 0.000 1.098 22 L CA 0.655 55.412 54.840 -0.140 0.000 0.840 22 L CB 0.134 42.092 42.059 -0.168 0.000 0.981 22 L HN 0.259 nan 8.230 nan 0.000 0.462 23 N N 0.640 119.251 118.700 -0.149 0.000 2.296 23 N HA 0.336 5.076 4.740 -0.000 0.000 0.294 23 N C -1.298 174.123 175.510 -0.148 0.000 1.033 23 N CA -0.475 52.486 53.050 -0.149 0.000 0.839 23 N CB 1.334 39.724 38.487 -0.163 0.000 1.395 23 N HN -0.034 nan 8.380 nan 0.000 0.479 24 Q N 2.237 121.974 119.800 -0.104 0.000 2.356 24 Q HA 0.762 5.102 4.340 -0.000 0.000 0.270 24 Q C 0.853 176.832 176.000 -0.034 0.000 1.058 24 Q CA -0.508 55.258 55.803 -0.062 0.000 0.802 24 Q CB 1.397 30.110 28.738 -0.042 0.000 1.303 24 Q HN 0.732 nan 8.270 nan 0.000 0.444 25 G N 1.719 110.531 108.800 0.021 0.000 2.629 25 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.313 25 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.313 25 G C 0.571 175.489 174.900 0.029 0.000 1.217 25 G CA 0.888 46.010 45.100 0.037 0.000 0.994 25 G HN 1.518 nan 8.290 nan 0.000 0.549 26 T N -2.383 112.162 114.554 -0.015 0.000 3.228 26 T HA 0.712 5.062 4.350 -0.000 0.000 0.278 26 T C 1.798 176.449 174.700 -0.081 0.000 1.014 26 T CA 1.002 63.087 62.100 -0.025 0.000 0.904 26 T CB 0.820 69.676 68.868 -0.020 0.000 1.110 26 T HN 1.687 nan 8.240 nan 0.000 0.541 27 A N 1.437 124.160 122.820 -0.161 0.000 1.929 27 A HA 0.555 4.875 4.320 -0.000 0.000 0.216 27 A C 1.543 178.920 177.584 -0.345 0.000 1.176 27 A CA 0.635 52.440 52.037 -0.386 0.000 0.628 27 A CB -0.912 17.741 19.000 -0.580 0.000 0.816 27 A HN 0.668 nan 8.150 nan 0.000 0.444 28 G N -0.244 108.441 108.800 -0.192 0.000 2.476 28 G HA2 0.471 4.431 3.960 -0.000 0.000 0.286 28 G HA3 0.471 4.431 3.960 -0.000 0.000 0.286 28 G C -0.698 174.242 174.900 0.067 0.000 1.177 28 G CA -0.126 44.921 45.100 -0.089 0.000 0.870 28 G HN 0.691 nan 8.290 nan 0.000 0.528 29 N N -1.702 117.113 118.700 0.191 0.000 2.504 29 N HA 0.543 5.283 4.740 -0.000 0.000 0.268 29 N C -1.529 174.159 175.510 0.297 0.000 1.184 29 N CA -0.765 52.416 53.050 0.217 0.000 0.875 29 N CB 2.310 40.931 38.487 0.224 0.000 1.630 29 N HN 0.423 nan 8.380 nan 0.000 0.486 30 V N 0.024 120.062 119.914 0.206 0.000 2.876 30 V HA 0.891 5.011 4.120 -0.000 0.000 0.312 30 V C -0.626 175.583 176.094 0.192 0.000 1.085 30 V CA -0.552 61.895 62.300 0.245 0.000 0.945 30 V CB 1.788 33.704 31.823 0.155 0.000 1.017 30 V HN 1.067 nan 8.190 nan 0.000 0.428 31 S N 2.416 118.296 115.700 0.299 0.000 2.618 31 S HA 0.940 5.410 4.470 -0.000 0.000 0.277 31 S C -0.957 173.847 174.600 0.339 0.000 1.138 31 S CA -0.580 57.786 58.200 0.276 0.000 0.844 31 S CB 2.032 65.446 63.200 0.357 0.000 1.127 31 S HN 1.598 nan 8.310 nan 0.000 0.474 32 V N -1.153 118.918 119.914 0.261 0.000 2.962 32 V HA 0.708 4.828 4.120 -0.000 0.000 0.313 32 V C -0.222 175.902 176.094 0.050 0.000 1.099 32 V CA -1.247 61.182 62.300 0.216 0.000 0.971 32 V CB 1.671 33.572 31.823 0.130 0.000 1.028 32 V HN 1.196 nan 8.190 nan 0.000 0.430 33 R N 1.980 122.414 120.500 -0.111 0.000 2.491 33 R HA 0.401 4.741 4.340 -0.000 0.000 0.283 33 R C -1.717 174.606 176.300 0.038 0.000 1.072 33 R CA -0.150 55.752 56.100 -0.330 0.000 1.048 33 R CB 0.479 30.577 30.300 -0.337 0.000 0.983 33 R HN 0.944 nan 8.270 nan 0.000 0.450 34 Y N 4.242 124.498 120.300 -0.073 0.000 2.390 34 Y HA 0.106 4.657 4.550 0.000 0.000 0.324 34 Y C -0.326 175.628 175.900 0.090 0.000 1.151 34 Y CA -0.390 57.727 58.100 0.028 0.000 1.053 34 Y CB 1.015 39.526 38.460 0.086 0.000 1.277 34 Y HN 0.999 nan 8.280 nan 0.000 0.432 35 Q N 1.780 121.299 119.800 -0.468 0.000 1.932 35 Q HA -0.319 4.020 4.340 -0.000 0.000 0.407 35 Q C 0.270 176.210 176.000 -0.099 0.000 0.787 35 Q CA 2.001 57.577 55.803 -0.378 0.000 0.852 35 Q CB -0.852 27.521 28.738 -0.607 0.000 3.472 35 Q HN 0.912 nan 8.270 nan 0.000 0.793 36 D N 0.781 121.190 120.400 0.015 0.000 2.328 36 D HA 0.171 4.811 4.640 -0.000 0.000 0.221 36 D C 0.829 177.163 176.300 0.056 0.000 1.072 36 D CA 1.182 55.209 54.000 0.045 0.000 0.850 36 D CB 0.424 41.255 40.800 0.051 0.000 0.922 36 D HN 0.426 nan 8.370 nan 0.000 0.516 37 G N 0.384 109.248 108.800 0.107 0.000 3.418 37 G HA2 0.600 4.560 3.960 -0.000 0.000 0.179 37 G HA3 0.600 4.560 3.960 -0.000 0.000 0.179 37 G C -0.505 174.373 174.900 -0.037 0.000 1.212 37 G CA -0.222 44.840 45.100 -0.063 0.000 0.935 37 G HN 0.278 nan 8.290 nan 0.000 0.716 38 M N -0.758 118.800 119.600 -0.069 0.000 2.682 38 M HA 0.707 5.187 4.480 -0.000 0.000 0.272 38 M C -2.109 174.264 176.300 0.121 0.000 1.232 38 M CA -0.762 54.561 55.300 0.038 0.000 0.849 38 M CB 2.163 34.782 32.600 0.032 0.000 1.695 38 M HN 0.248 nan 8.290 nan 0.000 0.481 39 L N 2.394 123.705 121.223 0.147 0.000 2.307 39 L HA 0.778 5.118 4.340 -0.000 0.000 0.284 39 L C -0.938 175.957 176.870 0.041 0.000 1.023 39 L CA -0.632 54.260 54.840 0.087 0.000 0.810 39 L CB 1.936 43.989 42.059 -0.011 0.000 1.231 39 L HN 0.720 nan 8.230 nan 0.000 0.423 40 I N 1.155 121.722 120.570 -0.005 0.000 2.994 40 I HA 0.421 4.591 4.170 -0.000 0.000 0.306 40 I C -0.041 176.067 176.117 -0.014 0.000 1.195 40 I CA -0.331 60.949 61.300 -0.033 0.000 1.001 40 I CB 2.802 40.728 38.000 -0.122 0.000 1.244 40 I HN 0.665 nan 8.210 nan 0.000 0.437 41 T N 3.131 117.684 114.554 -0.001 0.000 2.910 41 T HA 0.523 4.873 4.350 -0.000 0.000 0.293 41 T C -2.578 172.132 174.700 0.017 0.000 1.015 41 T CA -1.308 60.806 62.100 0.023 0.000 1.094 41 T CB 0.920 69.812 68.868 0.040 0.000 0.968 41 T HN 0.323 nan 8.240 nan 0.000 0.521 42 P HA 0.268 nan 4.420 nan 0.000 0.278 42 P C -0.320 176.993 177.300 0.022 0.000 1.258 42 P CA -0.490 62.629 63.100 0.032 0.000 0.811 42 P CB 0.454 32.175 31.700 0.034 0.000 1.063 43 T N 0.491 115.068 114.554 0.039 0.000 2.907 43 T HA 0.401 4.751 4.350 -0.000 0.000 0.298 43 T C 1.320 176.022 174.700 0.003 0.000 1.017 43 T CA 1.300 63.418 62.100 0.030 0.000 1.118 43 T CB -0.107 68.792 68.868 0.052 0.000 0.948 43 T HN 0.800 nan 8.240 nan 0.000 0.531 44 G N 2.547 111.341 108.800 -0.009 0.000 2.179 44 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 44 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 44 G C 0.163 175.034 174.900 -0.048 0.000 0.977 44 G CA -0.237 44.849 45.100 -0.022 0.000 0.641 44 G HN 0.710 nan 8.290 nan 0.000 0.533 45 I N 3.285 123.810 120.570 -0.076 0.000 2.312 45 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 45 I C -1.549 174.517 176.117 -0.084 0.000 1.008 45 I CA -2.318 58.901 61.300 -0.135 0.000 1.226 45 I CB 1.398 39.223 38.000 -0.291 0.000 1.371 45 I HN -0.091 nan 8.210 nan 0.000 0.468 46 P HA -0.080 nan 4.420 nan 0.000 0.267 46 P C 0.306 177.571 177.300 -0.059 0.000 1.200 46 P CA 0.003 63.081 63.100 -0.038 0.000 0.772 46 P CB 0.311 31.956 31.700 -0.091 0.000 0.855 47 Y N 2.145 122.422 120.300 -0.039 0.000 2.114 47 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 47 Y C 1.960 177.851 175.900 -0.015 0.000 1.165 47 Y CA 2.008 60.093 58.100 -0.025 0.000 1.148 47 Y CB -1.475 36.974 38.460 -0.019 0.000 0.972 47 Y HN 0.443 nan 8.280 nan 0.000 0.504 48 E N 0.538 120.179 120.200 -0.931 0.000 2.338 48 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 48 E C 0.927 177.377 176.600 -0.250 0.000 1.007 48 E CA 1.110 57.151 56.400 -0.598 0.000 0.849 48 E CB -0.236 29.024 29.700 -0.734 0.000 0.774 48 E HN 0.403 nan 8.360 nan 0.000 0.506 49 K N 0.586 120.870 120.400 -0.192 0.000 2.358 49 K HA 0.314 4.634 4.320 -0.000 0.000 0.197 49 K C 0.601 177.194 176.600 -0.013 0.000 1.025 49 K CA -0.286 55.950 56.287 -0.086 0.000 1.104 49 K CB 0.242 32.687 32.500 -0.092 0.000 0.855 49 K HN 0.179 nan 8.250 nan 0.000 0.531 50 L N 2.594 123.805 121.223 -0.019 0.000 2.455 50 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 50 L C 0.637 177.634 176.870 0.212 0.000 1.174 50 L CA 0.366 55.258 54.840 0.088 0.000 0.869 50 L CB 0.529 42.623 42.059 0.059 0.000 1.130 50 L HN 0.189 nan 8.230 nan 0.000 0.474 51 T N -1.017 113.795 114.554 0.431 0.000 2.926 51 T HA 0.304 4.654 4.350 -0.000 0.000 0.289 51 T C 0.724 175.465 174.700 0.068 0.000 1.054 51 T CA -0.845 61.334 62.100 0.132 0.000 1.015 51 T CB 1.673 70.527 68.868 -0.023 0.000 1.167 51 T HN 0.476 nan 8.240 nan 0.000 0.526 52 E N 0.751 120.951 120.200 -0.000 0.000 2.118 52 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 52 E C 2.222 178.796 176.600 -0.043 0.000 0.992 52 E CA 1.606 57.997 56.400 -0.015 0.000 0.804 52 E CB -0.444 29.239 29.700 -0.028 0.000 0.741 52 E HN 0.617 nan 8.360 nan 0.000 0.458 53 S N -0.399 115.233 115.700 -0.113 0.000 2.447 53 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 53 S C 1.349 175.865 174.600 -0.140 0.000 1.006 53 S CA 0.803 58.914 58.200 -0.149 0.000 0.957 53 S CB -0.299 62.770 63.200 -0.218 0.000 0.773 53 S HN 0.441 nan 8.310 nan 0.000 0.507 54 H N 0.247 119.316 119.070 -0.001 0.000 2.470 54 H HA 0.140 4.695 4.556 -0.000 0.000 0.289 54 H C 0.316 175.647 175.328 0.004 0.000 1.033 54 H CA 0.070 56.120 56.048 0.004 0.000 1.331 54 H CB 0.114 29.879 29.762 0.006 0.000 1.414 54 H HN 0.231 nan 8.280 nan 0.000 0.545 55 I N 2.343 122.978 120.570 0.107 0.000 2.683 55 I HA -0.074 4.096 4.170 -0.000 0.000 0.286 55 I C 0.198 176.341 176.117 0.044 0.000 1.175 55 I CA 0.284 61.619 61.300 0.058 0.000 1.429 55 I CB 0.232 38.245 38.000 0.022 0.000 1.371 55 I HN -0.090 nan 8.210 nan 0.000 0.569 56 V N 7.569 127.501 119.914 0.031 0.000 2.483 56 V HA 0.293 4.413 4.120 -0.000 0.000 0.295 56 V C -0.195 175.913 176.094 0.023 0.000 1.035 56 V CA -0.774 61.535 62.300 0.014 0.000 0.896 56 V CB 1.635 33.435 31.823 -0.039 0.000 0.986 56 V HN 0.480 nan 8.190 nan 0.000 0.447 57 F N 6.045 125.942 119.950 -0.088 0.000 2.410 57 F HA 0.676 5.203 4.527 -0.000 0.000 0.349 57 F C -0.292 175.404 175.800 -0.172 0.000 1.117 57 F CA -0.796 57.160 58.000 -0.075 0.000 1.104 57 F CB 0.688 39.693 39.000 0.009 0.000 1.122 57 F HN 0.330 nan 8.300 nan 0.000 0.483 58 I N 6.490 126.458 120.570 -1.004 0.000 2.389 58 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 58 I C -0.617 174.797 176.117 -1.172 0.000 0.999 58 I CA -0.929 59.762 61.300 -1.015 0.000 1.129 58 I CB 1.369 38.797 38.000 -0.954 0.000 1.288 58 I HN 0.597 nan 8.210 nan 0.000 0.444 59 D N 4.522 124.381 120.400 -0.902 0.000 2.414 59 D HA 0.122 4.762 4.640 -0.000 0.000 0.259 59 D C 1.435 177.577 176.300 -0.263 0.000 1.269 59 D CA -0.418 53.247 54.000 -0.558 0.000 1.028 59 D CB 0.521 41.224 40.800 -0.162 0.000 1.093 59 D HN 0.542 nan 8.370 nan 0.000 0.545 60 G N -0.895 107.849 108.800 -0.092 0.000 2.448 60 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 60 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 60 G C 1.096 176.007 174.900 0.018 0.000 1.127 60 G CA 0.261 45.354 45.100 -0.011 0.000 0.766 60 G HN 0.486 nan 8.290 nan 0.000 0.552 61 N N 0.501 119.197 118.700 -0.007 0.000 2.412 61 N HA 0.081 4.821 4.740 -0.000 0.000 0.184 61 N C 1.700 177.228 175.510 0.031 0.000 1.101 61 N CA 0.928 53.992 53.050 0.024 0.000 0.881 61 N CB 0.370 38.865 38.487 0.013 0.000 0.969 61 N HN 0.414 nan 8.380 nan 0.000 0.459 62 G N 1.062 109.825 108.800 -0.063 0.000 2.141 62 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 62 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 62 G C 0.081 174.820 174.900 -0.269 0.000 0.982 62 G CA -0.078 44.895 45.100 -0.212 0.000 0.662 62 G HN 0.377 nan 8.290 nan 0.000 0.527 63 K N 1.078 121.368 120.400 -0.184 0.000 2.339 63 K HA 0.306 4.626 4.320 -0.000 0.000 0.286 63 K C -0.012 176.484 176.600 -0.174 0.000 1.050 63 K CA -0.548 55.676 56.287 -0.106 0.000 0.956 63 K CB 0.108 32.578 32.500 -0.051 0.000 0.990 63 K HN 0.470 nan 8.250 nan 0.000 0.475 64 H N 2.635 121.535 119.070 -0.283 0.000 2.525 64 H HA 0.001 4.557 4.556 -0.000 0.000 0.339 64 H C -0.166 175.090 175.328 -0.120 0.000 1.109 64 H CA -0.355 55.536 56.048 -0.262 0.000 1.352 64 H CB 1.265 30.878 29.762 -0.249 0.000 1.461 64 H HN 0.677 nan 8.280 nan 0.000 0.533 65 E N 2.502 122.710 120.200 0.012 0.000 2.442 65 E HA -0.100 4.250 4.350 -0.000 0.000 0.262 65 E C -0.024 176.612 176.600 0.061 0.000 1.004 65 E CA -0.224 56.220 56.400 0.072 0.000 0.928 65 E CB 0.632 30.395 29.700 0.105 0.000 0.937 65 E HN 0.523 nan 8.360 nan 0.000 0.446 66 E N 2.587 122.817 120.200 0.050 0.000 2.452 66 E HA -0.052 4.298 4.350 -0.000 0.000 0.261 66 E C 0.444 177.063 176.600 0.031 0.000 0.987 66 E CA 1.024 57.444 56.400 0.034 0.000 0.926 66 E CB 0.218 29.935 29.700 0.028 0.000 0.934 66 E HN 0.865 nan 8.360 nan 0.000 0.452 67 G N 3.651 112.466 108.800 0.026 0.000 2.168 67 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 67 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 67 G C 0.029 174.949 174.900 0.034 0.000 0.997 67 G CA 0.518 45.632 45.100 0.024 0.000 0.708 67 G HN 0.403 nan 8.290 nan 0.000 0.520 68 K N -0.574 119.854 120.400 0.046 0.000 2.211 68 K HA 0.700 5.020 4.320 -0.000 0.000 0.237 68 K C 0.962 177.603 176.600 0.068 0.000 1.002 68 K CA -0.903 55.422 56.287 0.062 0.000 0.885 68 K CB 1.213 33.752 32.500 0.065 0.000 1.136 68 K HN 0.185 nan 8.250 nan 0.000 0.448 69 L N 2.649 123.921 121.223 0.082 0.000 2.453 69 L HA 0.272 4.612 4.340 -0.000 0.000 0.261 69 L C -1.694 175.227 176.870 0.085 0.000 1.179 69 L CA -1.751 53.131 54.840 0.071 0.000 0.813 69 L CB 0.297 42.395 42.059 0.066 0.000 1.110 69 L HN 0.382 nan 8.230 nan 0.000 0.466 70 P HA 0.077 nan 4.420 nan 0.000 0.274 70 P C -1.355 176.029 177.300 0.139 0.000 1.246 70 P CA -0.446 62.716 63.100 0.102 0.000 0.795 70 P CB 0.935 32.672 31.700 0.060 0.000 1.006 71 Q N 0.585 120.520 119.800 0.224 0.000 2.490 71 Q HA 0.248 4.588 4.340 -0.000 0.000 0.255 71 Q C 0.644 176.831 176.000 0.311 0.000 0.997 71 Q CA -0.345 55.581 55.803 0.205 0.000 0.709 71 Q CB 0.294 29.117 28.738 0.142 0.000 1.255 71 Q HN 0.407 nan 8.270 nan 0.000 0.486 72 S N 2.505 118.339 115.700 0.224 0.000 2.469 72 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 72 S C 0.521 175.201 174.600 0.133 0.000 0.998 72 S CA 1.240 59.584 58.200 0.241 0.000 0.957 72 S CB -0.002 63.382 63.200 0.307 0.000 0.764 72 S HN 0.701 nan 8.310 nan 0.000 0.514 73 E N 0.625 120.826 120.200 0.002 0.000 2.499 73 E HA 0.124 4.474 4.350 -0.000 0.000 0.199 73 E C 1.221 177.557 176.600 -0.440 0.000 1.016 73 E CA -0.168 55.995 56.400 -0.396 0.000 0.933 73 E CB -0.053 29.341 29.700 -0.511 0.000 1.050 73 E HN 0.838 nan 8.360 nan 0.000 0.462 74 W N 1.103 122.300 121.300 -0.172 0.000 2.342 74 W HA -0.184 4.476 4.660 -0.000 0.000 0.297 74 W C 1.114 177.611 176.519 -0.037 0.000 1.213 74 W CA 0.495 57.780 57.345 -0.099 0.000 1.251 74 W CB -0.590 28.841 29.460 -0.049 0.000 1.136 74 W HN 0.005 nan 8.180 nan 0.000 0.526 75 R N 0.844 120.730 120.500 -1.024 0.000 2.105 75 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 75 R C 2.260 178.395 176.300 -0.276 0.000 1.135 75 R CA 2.478 58.016 56.100 -0.937 0.000 0.967 75 R CB -1.022 28.688 30.300 -0.983 0.000 0.861 75 R HN 0.407 nan 8.270 nan 0.000 0.442 76 F N -1.171 118.681 119.950 -0.164 0.000 2.558 76 F HA 0.063 4.590 4.527 -0.000 0.000 0.298 76 F C 1.668 177.394 175.800 -0.124 0.000 1.119 76 F CA 0.416 58.328 58.000 -0.147 0.000 1.451 76 F CB -0.923 37.962 39.000 -0.191 0.000 1.091 76 F HN -0.020 nan 8.300 nan 0.000 0.563 77 H N -0.363 118.847 119.070 0.232 0.000 2.363 77 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 77 H C 1.939 177.320 175.328 0.089 0.000 1.074 77 H CA 1.883 58.012 56.048 0.135 0.000 1.354 77 H CB -0.075 29.815 29.762 0.214 0.000 1.397 77 H HN 0.325 nan 8.280 nan 0.000 0.516 78 M N 0.919 120.733 119.600 0.356 0.000 2.229 78 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 78 M C 2.406 178.827 176.300 0.202 0.000 1.063 78 M CA 1.292 56.807 55.300 0.360 0.000 1.114 78 M CB -0.227 32.608 32.600 0.390 0.000 1.387 78 M HN 0.202 nan 8.290 nan 0.000 0.420 79 A N -0.493 122.386 122.820 0.098 0.000 1.930 79 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 79 A C 2.331 179.920 177.584 0.009 0.000 1.175 79 A CA 1.778 53.841 52.037 0.042 0.000 0.627 79 A CB -1.273 17.734 19.000 0.011 0.000 0.815 79 A HN 0.583 nan 8.150 nan 0.000 0.443 80 A N -1.200 121.581 122.820 -0.066 0.000 1.902 80 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 80 A C 2.056 179.572 177.584 -0.113 0.000 1.181 80 A CA 1.565 53.506 52.037 -0.160 0.000 0.623 80 A CB -0.795 18.004 19.000 -0.335 0.000 0.818 80 A HN 0.555 nan 8.150 nan 0.000 0.443 81 Y N 0.157 120.507 120.300 0.083 0.000 2.293 81 Y HA -0.160 4.389 4.550 -0.000 0.000 0.291 81 Y C 2.662 178.601 175.900 0.065 0.000 1.137 81 Y CA 1.523 59.673 58.100 0.083 0.000 1.202 81 Y CB -0.500 38.024 38.460 0.106 0.000 0.990 81 Y HN 0.432 nan 8.280 nan 0.000 0.537 82 Q N -1.327 118.590 119.800 0.195 0.000 2.187 82 Q HA -0.118 4.222 4.340 -0.000 0.000 0.199 82 Q C 2.496 178.544 176.000 0.081 0.000 0.957 82 Q CA 1.334 57.213 55.803 0.126 0.000 0.857 82 Q CB -0.161 28.640 28.738 0.105 0.000 0.929 82 Q HN 0.360 nan 8.270 nan 0.000 0.453 83 S N 0.241 115.975 115.700 0.057 0.000 2.414 83 S HA 0.005 4.474 4.470 -0.000 0.000 0.227 83 S C 0.636 175.258 174.600 0.037 0.000 1.022 83 S CA 0.325 58.544 58.200 0.032 0.000 0.958 83 S CB 0.253 63.457 63.200 0.006 0.000 0.797 83 S HN 0.147 nan 8.310 nan 0.000 0.493 84 R N 0.978 121.507 120.500 0.049 0.000 2.415 84 R HA 0.311 4.651 4.340 -0.000 0.000 0.292 84 R C -2.464 173.894 176.300 0.098 0.000 1.295 84 R CA -1.877 54.256 56.100 0.056 0.000 1.137 84 R CB 1.461 31.782 30.300 0.035 0.000 1.135 84 R HN 0.215 nan 8.270 nan 0.000 0.560 85 P HA -0.219 nan 4.420 nan 0.000 0.218 85 P C 0.711 178.073 177.300 0.103 0.000 1.148 85 P CA 1.270 64.428 63.100 0.097 0.000 0.822 85 P CB 0.226 31.966 31.700 0.067 0.000 0.784 86 D N -0.441 120.012 120.400 0.088 0.000 2.312 86 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 86 D C 0.695 177.062 176.300 0.111 0.000 0.964 86 D CA 0.259 54.309 54.000 0.084 0.000 0.877 86 D CB -0.734 40.104 40.800 0.064 0.000 0.924 86 D HN 0.057 nan 8.370 nan 0.000 0.515 87 A N 0.668 123.573 122.820 0.142 0.000 2.450 87 A HA 0.217 4.537 4.320 -0.000 0.000 0.255 87 A C 0.659 178.427 177.584 0.306 0.000 1.096 87 A CA -0.465 51.681 52.037 0.182 0.000 0.778 87 A CB 0.278 19.355 19.000 0.129 0.000 1.031 87 A HN 0.084 nan 8.150 nan 0.000 0.494 88 N N 0.397 119.260 118.700 0.272 0.000 2.181 88 N HA 0.323 5.063 4.740 -0.000 0.000 0.207 88 N C -0.229 175.492 175.510 0.351 0.000 1.182 88 N CA 0.887 54.099 53.050 0.271 0.000 0.893 88 N CB 0.990 39.566 38.487 0.147 0.000 1.032 88 N HN 0.804 nan 8.380 nan 0.000 0.513 89 A N 0.207 123.242 122.820 0.358 0.000 2.547 89 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 89 A C -1.320 176.392 177.584 0.213 0.000 1.056 89 A CA -0.440 51.785 52.037 0.315 0.000 0.688 89 A CB 1.558 20.679 19.000 0.202 0.000 1.282 89 A HN -0.139 nan 8.150 nan 0.000 0.400 90 V N 1.751 121.795 119.914 0.217 0.000 2.638 90 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 90 V C -0.654 175.534 176.094 0.157 0.000 1.052 90 V CA -0.582 61.757 62.300 0.065 0.000 0.885 90 V CB 1.794 33.538 31.823 -0.132 0.000 0.999 90 V HN 0.757 nan 8.190 nan 0.000 0.424 91 V N 3.931 123.898 119.914 0.089 0.000 2.448 91 V HA 0.507 4.626 4.120 -0.000 0.000 0.295 91 V C -0.796 175.371 176.094 0.121 0.000 1.025 91 V CA -0.568 61.810 62.300 0.129 0.000 0.859 91 V CB 1.724 33.596 31.823 0.081 0.000 0.988 91 V HN 0.979 nan 8.190 nan 0.000 0.431 92 H N 4.859 123.985 119.070 0.093 0.000 2.538 92 H HA 0.763 5.319 4.556 -0.000 0.000 0.353 92 H C -0.497 174.890 175.328 0.097 0.000 1.109 92 H CA -0.645 55.450 56.048 0.078 0.000 1.192 92 H CB 1.502 31.403 29.762 0.232 0.000 1.555 92 H HN 0.847 nan 8.280 nan 0.000 0.518 93 N N 1.091 119.486 118.700 -0.509 0.000 3.039 93 N HA 0.176 4.916 4.740 -0.000 0.000 0.257 93 N C -1.439 173.942 175.510 -0.215 0.000 1.497 93 N CA -0.854 51.956 53.050 -0.400 0.000 0.861 93 N CB 1.022 39.404 38.487 -0.174 0.000 1.479 93 N HN 0.705 nan 8.380 nan 0.000 0.547 94 H N -0.891 118.053 119.070 -0.210 0.000 2.505 94 H HA 0.566 5.122 4.556 -0.000 0.000 0.260 94 H C -0.286 174.998 175.328 -0.072 0.000 1.232 94 H CA -0.898 55.098 56.048 -0.086 0.000 0.991 94 H CB 0.468 30.219 29.762 -0.018 0.000 1.729 94 H HN 0.715 nan 8.280 nan 0.000 0.561 95 A N 1.246 124.079 122.820 0.022 0.000 2.565 95 A HA 0.030 4.350 4.320 -0.000 0.000 0.237 95 A C 1.832 179.406 177.584 -0.016 0.000 1.053 95 A CA 0.151 52.183 52.037 -0.008 0.000 0.755 95 A CB 0.179 19.171 19.000 -0.012 0.000 0.980 95 A HN 0.467 nan 8.150 nan 0.000 0.506 96 V N 0.833 120.702 119.914 -0.075 0.000 2.295 96 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 96 V C 1.850 177.804 176.094 -0.234 0.000 1.049 96 V CA 2.518 64.708 62.300 -0.183 0.000 1.024 96 V CB -1.780 29.863 31.823 -0.301 0.000 0.648 96 V HN 0.951 nan 8.190 nan 0.000 0.447 97 H N -0.567 118.498 119.070 -0.007 0.000 2.357 97 H HA -0.033 4.523 4.556 0.000 0.000 0.301 97 H C 2.448 177.776 175.328 -0.000 0.000 1.082 97 H CA 2.057 58.102 56.048 -0.005 0.000 1.342 97 H CB -0.687 29.073 29.762 -0.004 0.000 1.389 97 H HN 0.439 nan 8.280 nan 0.000 0.511 98 C N 0.226 119.585 119.300 0.098 0.000 2.413 98 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 98 C C 2.788 177.790 174.990 0.021 0.000 1.248 98 C CA 1.780 60.826 59.018 0.047 0.000 1.742 98 C CB -0.799 26.953 27.740 0.019 0.000 2.017 98 C HN 0.650 nan 8.230 nan 0.000 0.481 99 T N 0.923 115.481 114.554 0.006 0.000 2.821 99 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 99 T C 2.097 176.784 174.700 -0.022 0.000 1.046 99 T CA 1.492 63.587 62.100 -0.008 0.000 1.139 99 T CB -0.383 68.480 68.868 -0.008 0.000 0.871 99 T HN 0.643 nan 8.240 nan 0.000 0.454 100 A N 1.094 123.897 122.820 -0.028 0.000 1.902 100 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 100 A C 2.559 180.129 177.584 -0.023 0.000 1.181 100 A CA 1.275 53.293 52.037 -0.033 0.000 0.623 100 A CB -0.987 17.990 19.000 -0.038 0.000 0.818 100 A HN 0.359 nan 8.150 nan 0.000 0.443 101 V N 0.906 120.829 119.914 0.014 0.000 2.407 101 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 101 V C 2.937 179.026 176.094 -0.009 0.000 1.055 101 V CA 2.258 64.578 62.300 0.034 0.000 1.049 101 V CB -0.894 30.996 31.823 0.112 0.000 0.662 101 V HN 0.823 nan 8.190 nan 0.000 0.455 102 S N -0.215 115.468 115.700 -0.030 0.000 2.447 102 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 102 S C 1.869 176.361 174.600 -0.180 0.000 1.006 102 S CA 1.298 59.456 58.200 -0.069 0.000 0.957 102 S CB -0.558 62.622 63.200 -0.034 0.000 0.773 102 S HN 0.571 nan 8.310 nan 0.000 0.507 103 I N 0.892 121.350 120.570 -0.186 0.000 2.500 103 I HA -0.004 4.166 4.170 -0.000 0.000 0.252 103 I C 2.011 177.971 176.117 -0.262 0.000 1.142 103 I CA 0.832 61.937 61.300 -0.324 0.000 1.451 103 I CB -0.190 37.734 38.000 -0.126 0.000 1.093 103 I HN 0.295 nan 8.210 nan 0.000 0.430 104 L N 0.205 121.347 121.223 -0.135 0.000 2.395 104 L HA -0.037 4.303 4.340 -0.000 0.000 0.218 104 L C 0.629 177.452 176.870 -0.077 0.000 1.130 104 L CA 0.268 55.057 54.840 -0.084 0.000 0.826 104 L CB -0.562 41.466 42.059 -0.052 0.000 0.941 104 L HN 0.388 nan 8.230 nan 0.000 0.451 105 N N 1.225 119.863 118.700 -0.103 0.000 2.756 105 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 105 N C -0.356 175.140 175.510 -0.023 0.000 1.062 105 N CA 0.537 53.543 53.050 -0.075 0.000 0.696 105 N CB -0.512 37.932 38.487 -0.071 0.000 0.946 105 N HN 0.321 nan 8.380 nan 0.000 0.548 106 R N -0.206 120.298 120.500 0.007 0.000 2.711 106 R HA 0.542 4.882 4.340 -0.000 0.000 0.284 106 R C 0.193 176.517 176.300 0.040 0.000 0.968 106 R CA -0.386 55.746 56.100 0.052 0.000 0.924 106 R CB 1.448 31.837 30.300 0.147 0.000 1.162 106 R HN 0.389 nan 8.270 nan 0.000 0.465 107 S N 1.808 117.514 115.700 0.011 0.000 2.617 107 S HA 0.376 4.846 4.470 -0.000 0.000 0.269 107 S C 0.465 175.007 174.600 -0.098 0.000 1.292 107 S CA -0.698 57.480 58.200 -0.037 0.000 1.010 107 S CB 0.626 63.795 63.200 -0.051 0.000 0.944 107 S HN 0.439 nan 8.310 nan 0.000 0.536 108 I N 3.350 123.817 120.570 -0.171 0.000 2.312 108 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 108 I C -1.904 174.002 176.117 -0.351 0.000 1.031 108 I CA -2.224 58.836 61.300 -0.401 0.000 1.293 108 I CB 1.023 38.866 38.000 -0.262 0.000 1.403 108 I HN 0.528 nan 8.210 nan 0.000 0.484 109 P HA 0.175 nan 4.420 nan 0.000 0.293 109 P C -0.557 176.626 177.300 -0.195 0.000 1.304 109 P CA -0.690 62.262 63.100 -0.248 0.000 0.767 109 P CB 0.798 32.372 31.700 -0.210 0.000 1.247 110 A N 0.931 123.688 122.820 -0.106 0.000 3.048 110 A HA 0.177 4.497 4.320 -0.000 0.000 0.264 110 A C 1.378 178.942 177.584 -0.033 0.000 1.796 110 A CA -0.367 51.636 52.037 -0.056 0.000 1.445 110 A CB -1.925 17.055 19.000 -0.033 0.000 1.074 110 A HN 0.547 nan 8.150 nan 0.000 0.621 111 I N -2.537 118.011 120.570 -0.038 0.000 3.251 111 I HA 0.179 4.349 4.170 -0.000 0.000 0.277 111 I C 0.656 176.824 176.117 0.085 0.000 1.268 111 I CA 0.480 61.790 61.300 0.017 0.000 1.449 111 I CB -0.046 37.966 38.000 0.020 0.000 1.083 111 I HN 0.526 nan 8.210 nan 0.000 0.464 112 H N 0.362 119.413 119.070 -0.032 0.000 3.046 112 H HA 0.132 4.688 4.556 0.000 0.000 0.363 112 H C -0.325 174.994 175.328 -0.015 0.000 1.203 112 H CA -0.678 55.355 56.048 -0.025 0.000 1.169 112 H CB 1.591 31.297 29.762 -0.093 0.000 1.851 112 H HN 0.141 nan 8.280 nan 0.000 0.546 113 Y N 2.088 122.287 120.300 -0.169 0.000 2.403 113 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 113 Y C 1.572 177.586 175.900 0.191 0.000 1.143 113 Y CA 0.724 58.807 58.100 -0.028 0.000 1.257 113 Y CB -0.173 38.215 38.460 -0.122 0.000 0.984 113 Y HN 0.314 nan 8.280 nan 0.000 0.550 114 M N 0.466 120.032 119.600 -0.056 0.000 2.630 114 M HA -0.041 4.439 4.480 -0.000 0.000 0.254 114 M C 1.905 178.262 176.300 0.094 0.000 1.092 114 M CA 0.619 55.939 55.300 0.033 0.000 1.087 114 M CB -0.949 31.541 32.600 -0.183 0.000 1.453 114 M HN 0.577 nan 8.290 nan 0.000 0.509 115 I N 0.869 121.483 120.570 0.074 0.000 2.423 115 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 115 I C 2.215 178.386 176.117 0.091 0.000 1.151 115 I CA 1.154 62.475 61.300 0.036 0.000 1.421 115 I CB -0.031 37.971 38.000 0.003 0.000 1.079 115 I HN 0.236 nan 8.210 nan 0.000 0.431 116 A N 0.331 123.249 122.820 0.163 0.000 2.125 116 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 116 A C 2.422 180.227 177.584 0.367 0.000 1.156 116 A CA 1.291 53.448 52.037 0.199 0.000 0.671 116 A CB -0.943 18.077 19.000 0.033 0.000 0.794 116 A HN 0.529 nan 8.150 nan 0.000 0.459 117 A N -0.335 122.729 122.820 0.405 0.000 2.019 117 A HA 0.192 4.512 4.320 -0.000 0.000 0.219 117 A C 2.130 179.829 177.584 0.191 0.000 1.164 117 A CA 1.649 53.868 52.037 0.303 0.000 0.644 117 A CB -0.545 18.577 19.000 0.204 0.000 0.805 117 A HN 1.067 nan 8.150 nan 0.000 0.449 118 A N -2.265 120.626 122.820 0.118 0.000 2.275 118 A HA 0.453 4.773 4.320 -0.000 0.000 0.212 118 A C 1.631 179.256 177.584 0.069 0.000 1.201 118 A CA 1.099 53.177 52.037 0.068 0.000 0.843 118 A CB -0.609 18.400 19.000 0.015 0.000 0.873 118 A HN 1.746 nan 8.150 nan 0.000 0.492 119 G N -2.884 105.976 108.800 0.100 0.000 2.218 119 G HA2 0.149 4.109 3.960 -0.000 0.000 0.216 119 G HA3 0.149 4.109 3.960 -0.000 0.000 0.216 119 G C 0.725 175.659 174.900 0.058 0.000 0.994 119 G CA 0.236 45.385 45.100 0.082 0.000 0.637 119 G HN 1.668 nan 8.290 nan 0.000 0.505 120 G N -0.024 108.802 108.800 0.044 0.000 2.793 120 G HA2 0.544 4.504 3.960 -0.000 0.000 0.248 120 G HA3 0.544 4.504 3.960 -0.000 0.000 0.248 120 G C 0.116 175.022 174.900 0.009 0.000 1.198 120 G CA 0.685 45.797 45.100 0.020 0.000 0.865 120 G HN 0.925 nan 8.290 nan 0.000 0.534 121 N N -0.410 118.285 118.700 -0.008 0.000 2.238 121 N HA 0.259 4.999 4.740 -0.000 0.000 0.222 121 N C 0.124 175.612 175.510 -0.037 0.000 1.133 121 N CA 0.490 53.528 53.050 -0.019 0.000 0.854 121 N CB 0.470 38.943 38.487 -0.023 0.000 1.041 121 N HN 0.787 nan 8.380 nan 0.000 0.510 122 S N -0.843 114.834 115.700 -0.038 0.000 2.611 122 S HA 0.564 5.034 4.470 -0.000 0.000 0.268 122 S C -1.496 173.070 174.600 -0.057 0.000 1.156 122 S CA -1.036 57.127 58.200 -0.063 0.000 0.817 122 S CB 1.134 64.298 63.200 -0.059 0.000 1.122 122 S HN -0.043 nan 8.310 nan 0.000 0.466 123 I N 2.513 123.037 120.570 -0.076 0.000 2.382 123 I HA 0.492 4.662 4.170 -0.000 0.000 0.285 123 I C -2.420 173.659 176.117 -0.062 0.000 1.007 123 I CA -2.292 58.969 61.300 -0.065 0.000 1.142 123 I CB 1.113 39.069 38.000 -0.073 0.000 1.289 123 I HN 0.512 nan 8.210 nan 0.000 0.453 124 P HA 0.130 nan 4.420 nan 0.000 0.274 124 P C -0.585 176.684 177.300 -0.051 0.000 1.256 124 P CA -0.375 62.696 63.100 -0.049 0.000 0.795 124 P CB 1.554 33.228 31.700 -0.043 0.000 1.038 125 C N 1.593 120.865 119.300 -0.048 0.000 2.316 125 C HA 0.722 5.182 4.460 -0.000 0.000 0.324 125 C C 0.251 175.203 174.990 -0.063 0.000 1.226 125 C CA -0.271 58.717 59.018 -0.051 0.000 1.450 125 C CB -0.755 26.961 27.740 -0.039 0.000 2.123 125 C HN 0.668 nan 8.230 nan 0.000 0.454 126 A N 8.009 130.784 122.820 -0.074 0.000 2.354 126 A HA 0.701 5.021 4.320 -0.000 0.000 0.269 126 A C -2.434 175.075 177.584 -0.126 0.000 1.109 126 A CA -0.922 51.057 52.037 -0.098 0.000 0.800 126 A CB 0.121 19.078 19.000 -0.071 0.000 1.045 126 A HN 0.745 nan 8.150 nan 0.000 0.489 127 P HA 0.021 nan 4.420 nan 0.000 0.269 127 P C -0.583 176.650 177.300 -0.113 0.000 1.209 127 P CA 0.199 63.151 63.100 -0.247 0.000 0.776 127 P CB 0.154 31.564 31.700 -0.484 0.000 0.876 128 Y N 2.124 122.415 120.300 -0.014 0.000 2.610 128 Y HA 0.312 4.862 4.550 -0.000 0.000 0.332 128 Y C -0.009 175.980 175.900 0.147 0.000 1.201 128 Y CA 0.569 58.734 58.100 0.108 0.000 1.465 128 Y CB 0.040 38.601 38.460 0.169 0.000 1.283 128 Y HN 0.549 nan 8.280 nan 0.000 0.563 129 A N 3.801 126.205 122.820 -0.694 0.000 2.594 129 A HA 0.496 4.816 4.320 -0.000 0.000 0.295 129 A C -0.547 176.596 177.584 -0.735 0.000 1.071 129 A CA -0.780 50.965 52.037 -0.486 0.000 0.685 129 A CB 0.646 19.605 19.000 -0.069 0.000 1.285 129 A HN 0.652 nan 8.150 nan 0.000 0.405 130 T N 2.389 116.708 114.554 -0.392 0.000 2.933 130 T HA 0.339 4.689 4.350 -0.000 0.000 0.306 130 T C 0.397 175.015 174.700 -0.136 0.000 1.045 130 T CA 0.788 62.762 62.100 -0.210 0.000 1.143 130 T CB -0.671 68.097 68.868 -0.166 0.000 1.003 130 T HN 0.916 nan 8.240 nan 0.000 0.540 131 F N 0.455 120.405 119.950 -0.001 0.000 2.629 131 F HA 0.405 4.932 4.527 -0.000 0.000 0.369 131 F C 1.254 177.034 175.800 -0.034 0.000 1.125 131 F CA -0.370 57.673 58.000 0.071 0.000 1.330 131 F CB -0.450 38.636 39.000 0.143 0.000 1.071 131 F HN 0.793 nan 8.300 nan 0.000 0.595 132 G N 1.386 110.164 108.800 -0.038 0.000 2.162 132 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 132 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 132 G C 0.127 174.877 174.900 -0.251 0.000 0.976 132 G CA 0.290 45.267 45.100 -0.205 0.000 0.655 132 G HN 1.348 nan 8.290 nan 0.000 0.533 133 T N -3.004 111.429 114.554 -0.202 0.000 2.934 133 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 133 T C 1.148 175.745 174.700 -0.172 0.000 1.005 133 T CA -0.186 61.804 62.100 -0.183 0.000 1.041 133 T CB 2.146 70.918 68.868 -0.160 0.000 1.042 133 T HN 0.040 nan 8.240 nan 0.000 0.505 134 R N 0.365 120.769 120.500 -0.160 0.000 2.096 134 R HA -0.022 4.317 4.340 -0.000 0.000 0.235 134 R C 2.391 178.595 176.300 -0.161 0.000 1.127 134 R CA 1.714 57.724 56.100 -0.149 0.000 0.968 134 R CB -0.724 29.506 30.300 -0.117 0.000 0.861 134 R HN 0.942 nan 8.270 nan 0.000 0.440 135 E N -0.327 119.771 120.200 -0.171 0.000 2.058 135 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 135 E C 1.689 178.097 176.600 -0.320 0.000 0.997 135 E CA 1.431 57.680 56.400 -0.252 0.000 0.801 135 E CB -0.139 29.456 29.700 -0.176 0.000 0.746 135 E HN 0.165 nan 8.360 nan 0.000 0.450 136 L N 0.644 121.777 121.223 -0.151 0.000 2.046 136 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 136 L C 2.277 179.129 176.870 -0.030 0.000 1.077 136 L CA 1.763 56.585 54.840 -0.031 0.000 0.747 136 L CB -0.601 41.483 42.059 0.042 0.000 0.896 136 L HN -0.002 nan 8.230 nan 0.000 0.432 137 S N -0.370 115.295 115.700 -0.058 0.000 2.370 137 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 137 S C 1.807 176.364 174.600 -0.072 0.000 1.033 137 S CA 1.711 59.885 58.200 -0.043 0.000 1.011 137 S CB -0.307 62.839 63.200 -0.090 0.000 0.852 137 S HN 0.569 nan 8.310 nan 0.000 0.457 138 E N -0.051 120.064 120.200 -0.141 0.000 2.106 138 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 138 E C 1.868 178.413 176.600 -0.092 0.000 0.984 138 E CA 1.128 57.444 56.400 -0.139 0.000 0.806 138 E CB -0.158 29.422 29.700 -0.200 0.000 0.750 138 E HN 0.679 nan 8.360 nan 0.000 0.458 139 H N -0.620 118.424 119.070 -0.042 0.000 2.389 139 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 139 H C 2.167 177.454 175.328 -0.067 0.000 1.081 139 H CA 0.991 57.011 56.048 -0.048 0.000 1.345 139 H CB 0.222 29.955 29.762 -0.049 0.000 1.393 139 H HN -0.025 nan 8.280 nan 0.000 0.520 140 V N 0.853 120.784 119.914 0.028 0.000 2.358 140 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 140 V C 2.624 178.687 176.094 -0.051 0.000 1.047 140 V CA 1.566 63.828 62.300 -0.064 0.000 1.035 140 V CB -0.834 30.906 31.823 -0.138 0.000 0.658 140 V HN 0.557 nan 8.190 nan 0.000 0.452 141 A N -0.235 122.566 122.820 -0.033 0.000 1.908 141 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 141 A C 2.164 179.741 177.584 -0.013 0.000 1.181 141 A CA 2.226 54.248 52.037 -0.024 0.000 0.627 141 A CB -0.560 18.430 19.000 -0.017 0.000 0.818 141 A HN 0.463 nan 8.150 nan 0.000 0.445 142 L N -0.615 120.608 121.223 0.001 0.000 2.109 142 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 142 L C 2.611 179.481 176.870 -0.000 0.000 1.086 142 L CA 1.956 56.802 54.840 0.009 0.000 0.760 142 L CB -0.621 41.458 42.059 0.033 0.000 0.910 142 L HN 0.313 nan 8.230 nan 0.000 0.437 143 A N -0.788 122.027 122.820 -0.009 0.000 1.969 143 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 143 A C 2.064 179.629 177.584 -0.033 0.000 1.169 143 A CA 1.488 53.509 52.037 -0.026 0.000 0.635 143 A CB -0.703 18.270 19.000 -0.044 0.000 0.810 143 A HN 0.464 nan 8.150 nan 0.000 0.445 144 L N -0.757 120.443 121.223 -0.038 0.000 2.591 144 L HA 0.025 4.365 4.340 -0.000 0.000 0.228 144 L C 1.903 178.763 176.870 -0.017 0.000 1.133 144 L CA -0.053 54.765 54.840 -0.037 0.000 0.880 144 L CB -0.142 41.882 42.059 -0.057 0.000 1.033 144 L HN 0.203 nan 8.230 nan 0.000 0.450 145 K N 1.634 122.028 120.400 -0.009 0.000 2.032 145 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 145 K C 1.108 177.711 176.600 0.005 0.000 1.048 145 K CA 1.503 57.791 56.287 0.001 0.000 0.927 145 K CB -0.190 32.313 32.500 0.004 0.000 0.712 145 K HN 0.482 nan 8.250 nan 0.000 0.441 146 N N -0.126 118.575 118.700 0.002 0.000 2.238 146 N HA 0.049 4.789 4.740 -0.000 0.000 0.235 146 N C -0.276 175.238 175.510 0.008 0.000 1.209 146 N CA -0.210 52.844 53.050 0.008 0.000 0.879 146 N CB 0.636 39.127 38.487 0.007 0.000 1.136 146 N HN -0.152 nan 8.380 nan 0.000 0.517 147 R N -0.030 120.471 120.500 0.001 0.000 2.740 147 R HA 0.358 4.698 4.340 -0.000 0.000 0.273 147 R C -0.010 176.289 176.300 -0.002 0.000 0.998 147 R CA -0.462 55.638 56.100 0.000 0.000 0.900 147 R CB 1.632 31.924 30.300 -0.014 0.000 1.223 147 R HN 0.038 nan 8.270 nan 0.000 0.466 148 K N 0.261 120.665 120.400 0.008 0.000 2.393 148 K HA 0.336 4.656 4.320 -0.000 0.000 0.193 148 K C 0.168 176.758 176.600 -0.017 0.000 1.026 148 K CA 0.354 56.646 56.287 0.008 0.000 1.064 148 K CB 0.920 33.445 32.500 0.041 0.000 0.833 148 K HN 0.552 nan 8.250 nan 0.000 0.521 149 A N 0.280 123.082 122.820 -0.030 0.000 2.572 149 A HA 0.605 4.925 4.320 -0.000 0.000 0.295 149 A C -1.057 176.488 177.584 -0.066 0.000 1.072 149 A CA -0.556 51.449 52.037 -0.054 0.000 0.691 149 A CB 2.080 21.050 19.000 -0.049 0.000 1.291 149 A HN -0.066 nan 8.150 nan 0.000 0.404 150 T N 1.069 115.570 114.554 -0.089 0.000 2.956 150 T HA 0.566 4.916 4.350 -0.000 0.000 0.312 150 T C -1.015 173.625 174.700 -0.099 0.000 1.151 150 T CA -0.459 61.586 62.100 -0.091 0.000 1.024 150 T CB 0.547 69.353 68.868 -0.103 0.000 1.140 150 T HN 0.619 nan 8.240 nan 0.000 0.473 151 L N 3.800 124.976 121.223 -0.078 0.000 2.439 151 L HA 0.573 4.913 4.340 -0.000 0.000 0.261 151 L C -0.334 176.485 176.870 -0.086 0.000 1.153 151 L CA -0.859 53.940 54.840 -0.069 0.000 0.808 151 L CB 0.649 42.683 42.059 -0.041 0.000 1.126 151 L HN 0.466 nan 8.230 nan 0.000 0.460 152 L N 2.348 123.525 121.223 -0.077 0.000 2.316 152 L HA 0.334 4.674 4.340 -0.000 0.000 0.280 152 L C 0.018 176.919 176.870 0.053 0.000 1.006 152 L CA -0.440 54.361 54.840 -0.064 0.000 0.836 152 L CB 1.449 43.391 42.059 -0.195 0.000 1.221 152 L HN 0.636 nan 8.230 nan 0.000 0.418 153 Q N 3.563 123.400 119.800 0.063 0.000 2.304 153 Q HA -0.117 4.223 4.340 -0.000 0.000 0.315 153 Q C 0.064 176.209 176.000 0.242 0.000 1.075 153 Q CA 0.498 56.342 55.803 0.067 0.000 0.988 153 Q CB 0.210 28.995 28.738 0.078 0.000 1.146 153 Q HN 0.569 nan 8.270 nan 0.000 0.383 154 H N 1.151 120.297 119.070 0.126 0.000 2.820 154 H HA -0.254 4.302 4.556 -0.000 0.000 0.295 154 H C 0.013 175.432 175.328 0.153 0.000 1.187 154 H CA 1.656 57.752 56.048 0.080 0.000 1.144 154 H CB -1.410 28.315 29.762 -0.061 0.000 1.354 154 H HN 0.935 nan 8.280 nan 0.000 0.395 155 H N -2.165 116.952 119.070 0.078 0.000 2.039 155 H HA 0.430 4.986 4.556 0.000 0.000 0.141 155 H C 1.327 176.530 175.328 -0.207 0.000 1.103 155 H CA 0.458 56.484 56.048 -0.038 0.000 1.115 155 H CB 1.329 31.158 29.762 0.112 0.000 0.802 155 H HN 0.367 nan 8.280 nan 0.000 0.282 156 G N 0.912 109.789 108.800 0.128 0.000 2.512 156 G HA2 0.274 4.234 3.960 -0.000 0.000 0.181 156 G HA3 0.274 4.234 3.960 -0.000 0.000 0.181 156 G C -2.103 172.799 174.900 0.002 0.000 1.173 156 G CA -0.206 44.930 45.100 0.061 0.000 0.988 156 G HN 0.329 nan 8.290 nan 0.000 0.485 157 L N 0.050 121.271 121.223 -0.003 0.000 2.388 157 L HA 0.896 5.236 4.340 -0.000 0.000 0.264 157 L C -1.249 175.621 176.870 0.001 0.000 0.998 157 L CA -0.854 53.965 54.840 -0.035 0.000 0.817 157 L CB 1.938 43.974 42.059 -0.038 0.000 1.338 157 L HN 0.508 nan 8.230 nan 0.000 0.414 158 I N 3.673 124.184 120.570 -0.098 0.000 2.498 158 I HA 0.742 4.912 4.170 -0.000 0.000 0.290 158 I C -0.528 175.521 176.117 -0.113 0.000 1.032 158 I CA -0.486 60.728 61.300 -0.144 0.000 1.073 158 I CB 1.559 39.349 38.000 -0.350 0.000 1.251 158 I HN 0.812 nan 8.210 nan 0.000 0.426 159 A N 5.766 128.540 122.820 -0.077 0.000 2.393 159 A HA 0.814 5.134 4.320 -0.000 0.000 0.306 159 A C -0.641 176.922 177.584 -0.034 0.000 1.050 159 A CA -0.499 51.510 52.037 -0.047 0.000 0.724 159 A CB 1.588 20.577 19.000 -0.020 0.000 1.248 159 A HN 0.860 nan 8.150 nan 0.000 0.424 160 C N 0.584 119.872 119.300 -0.020 0.000 2.802 160 C HA 1.044 5.504 4.460 -0.000 0.000 0.307 160 C C -0.646 174.374 174.990 0.051 0.000 1.222 160 C CA -0.530 58.487 59.018 -0.001 0.000 1.580 160 C CB 1.679 29.383 27.740 -0.060 0.000 2.119 160 C HN 0.983 nan 8.230 nan 0.000 0.479 161 E N -0.069 120.181 120.200 0.083 0.000 2.415 161 E HA 0.264 4.614 4.350 -0.000 0.000 0.271 161 E C 0.728 177.390 176.600 0.104 0.000 1.094 161 E CA -0.119 56.338 56.400 0.095 0.000 0.881 161 E CB 1.741 31.510 29.700 0.114 0.000 1.581 161 E HN 1.055 nan 8.360 nan 0.000 0.460 162 V N -0.872 119.092 119.914 0.084 0.000 2.809 162 V HA 0.020 4.140 4.120 -0.000 0.000 0.256 162 V C 0.429 176.572 176.094 0.082 0.000 1.080 162 V CA 1.719 64.066 62.300 0.079 0.000 1.102 162 V CB -1.030 30.823 31.823 0.049 0.000 0.705 162 V HN 0.553 nan 8.190 nan 0.000 0.475 163 N N -2.157 116.592 118.700 0.082 0.000 2.934 163 N HA 0.376 5.116 4.740 -0.000 0.000 0.253 163 N C -0.046 175.521 175.510 0.095 0.000 1.466 163 N CA -0.587 52.513 53.050 0.082 0.000 0.858 163 N CB 1.082 39.601 38.487 0.054 0.000 1.459 163 N HN -0.056 nan 8.380 nan 0.000 0.532 164 L N -0.046 121.233 121.223 0.093 0.000 2.046 164 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 164 L C 1.972 178.900 176.870 0.098 0.000 1.077 164 L CA 1.558 56.457 54.840 0.100 0.000 0.747 164 L CB -0.372 41.739 42.059 0.087 0.000 0.896 164 L HN 0.667 nan 8.230 nan 0.000 0.432 165 E N -0.236 120.012 120.200 0.080 0.000 2.051 165 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 165 E C 2.200 178.876 176.600 0.128 0.000 0.991 165 E CA 1.049 57.500 56.400 0.085 0.000 0.799 165 E CB 0.031 29.757 29.700 0.044 0.000 0.748 165 E HN 0.328 nan 8.360 nan 0.000 0.449 166 K N 0.149 120.608 120.400 0.097 0.000 2.155 166 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 166 K C 2.114 178.863 176.600 0.248 0.000 1.052 166 K CA 0.769 57.140 56.287 0.141 0.000 0.948 166 K CB 0.010 32.537 32.500 0.044 0.000 0.728 166 K HN 0.033 nan 8.250 nan 0.000 0.448 167 A N 1.277 124.199 122.820 0.170 0.000 1.898 167 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 167 A C 2.019 179.690 177.584 0.145 0.000 1.181 167 A CA 1.065 53.191 52.037 0.149 0.000 0.620 167 A CB -0.434 18.638 19.000 0.119 0.000 0.819 167 A HN 0.245 nan 8.150 nan 0.000 0.442 168 L N -1.521 119.792 121.223 0.150 0.000 2.056 168 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 168 L C 2.152 179.117 176.870 0.158 0.000 1.078 168 L CA 2.198 57.111 54.840 0.121 0.000 0.749 168 L CB -0.842 41.280 42.059 0.104 0.000 0.901 168 L HN 0.653 nan 8.230 nan 0.000 0.433 169 W N -0.219 121.104 121.300 0.038 0.000 2.335 169 W HA -0.278 4.382 4.660 -0.000 0.000 0.311 169 W C 2.262 178.794 176.519 0.022 0.000 1.213 169 W CA 2.072 59.439 57.345 0.035 0.000 1.274 169 W CB -0.378 29.082 29.460 0.001 0.000 1.148 169 W HN 0.274 nan 8.180 nan 0.000 0.498 170 L N 1.713 122.984 121.223 0.079 0.000 2.046 170 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 170 L C 2.504 179.259 176.870 -0.192 0.000 1.077 170 L CA 2.767 57.498 54.840 -0.180 0.000 0.747 170 L CB -1.509 40.607 42.059 0.096 0.000 0.896 170 L HN 0.088 nan 8.230 nan 0.000 0.432 171 A N -1.531 121.251 122.820 -0.064 0.000 1.908 171 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 171 A C 2.376 179.931 177.584 -0.049 0.000 1.181 171 A CA 1.979 53.986 52.037 -0.051 0.000 0.627 171 A CB -1.146 17.845 19.000 -0.016 0.000 0.818 171 A HN 0.749 nan 8.150 nan 0.000 0.445 172 H N -1.061 117.890 119.070 -0.197 0.000 2.357 172 H HA -0.090 4.466 4.556 0.000 0.000 0.301 172 H C 1.952 177.098 175.328 -0.304 0.000 1.082 172 H CA 1.001 56.920 56.048 -0.216 0.000 1.342 172 H CB 0.196 29.841 29.762 -0.196 0.000 1.389 172 H HN 0.403 nan 8.280 nan 0.000 0.511 173 E N 0.320 120.258 120.200 -0.436 0.000 2.110 173 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 173 E C 2.452 178.861 176.600 -0.318 0.000 0.988 173 E CA 0.710 56.791 56.400 -0.533 0.000 0.804 173 E CB -0.134 29.086 29.700 -0.800 0.000 0.745 173 E HN 0.360 nan 8.360 nan 0.000 0.458 174 V N 1.187 120.965 119.914 -0.226 0.000 2.427 174 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 174 V C 2.409 178.450 176.094 -0.088 0.000 1.051 174 V CA 1.809 64.024 62.300 -0.140 0.000 1.048 174 V CB -0.416 31.345 31.823 -0.103 0.000 0.666 174 V HN 0.182 nan 8.190 nan 0.000 0.456 175 E N 0.581 120.751 120.200 -0.049 0.000 2.106 175 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 175 E C 2.008 178.586 176.600 -0.037 0.000 0.984 175 E CA 1.462 57.870 56.400 0.014 0.000 0.806 175 E CB -0.317 29.426 29.700 0.072 0.000 0.750 175 E HN 0.343 nan 8.360 nan 0.000 0.458 176 V N 0.618 120.467 119.914 -0.109 0.000 2.343 176 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 176 V C 2.460 178.441 176.094 -0.188 0.000 1.051 176 V CA 1.716 63.903 62.300 -0.189 0.000 1.036 176 V CB -0.482 31.167 31.823 -0.290 0.000 0.654 176 V HN 0.309 nan 8.190 nan 0.000 0.451 177 L N 0.020 121.134 121.223 -0.181 0.000 2.083 177 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 177 L C 2.687 179.529 176.870 -0.046 0.000 1.083 177 L CA 1.568 56.325 54.840 -0.138 0.000 0.752 177 L CB -0.717 41.257 42.059 -0.141 0.000 0.899 177 L HN 0.362 nan 8.230 nan 0.000 0.433 178 A N -0.726 122.084 122.820 -0.016 0.000 1.898 178 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 178 A C 2.260 179.882 177.584 0.062 0.000 1.181 178 A CA 1.756 53.840 52.037 0.077 0.000 0.620 178 A CB -0.521 18.538 19.000 0.097 0.000 0.819 178 A HN 0.487 nan 8.150 nan 0.000 0.442 179 Q N -0.407 119.332 119.800 -0.102 0.000 2.079 179 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 179 Q C 1.985 177.901 176.000 -0.140 0.000 0.974 179 Q CA 1.369 56.975 55.803 -0.327 0.000 0.840 179 Q CB -0.228 28.080 28.738 -0.717 0.000 0.898 179 Q HN 0.685 nan 8.270 nan 0.000 0.430 180 L N -0.343 120.829 121.223 -0.085 0.000 2.046 180 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 180 L C 2.439 179.357 176.870 0.079 0.000 1.077 180 L CA 1.251 56.079 54.840 -0.020 0.000 0.747 180 L CB -0.617 41.425 42.059 -0.028 0.000 0.896 180 L HN 0.349 nan 8.230 nan 0.000 0.432 181 Y N 0.705 120.976 120.300 -0.048 0.000 2.163 181 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 181 Y C 2.324 178.217 175.900 -0.012 0.000 1.136 181 Y CA 1.353 59.439 58.100 -0.023 0.000 1.147 181 Y CB -0.404 38.044 38.460 -0.020 0.000 0.987 181 Y HN -0.002 nan 8.280 nan 0.000 0.509 182 L N -1.176 120.025 121.223 -0.037 0.000 2.083 182 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 182 L C 2.275 179.099 176.870 -0.078 0.000 1.083 182 L CA 1.790 56.563 54.840 -0.112 0.000 0.752 182 L CB -0.883 41.185 42.059 0.015 0.000 0.899 182 L HN 0.130 nan 8.230 nan 0.000 0.433 183 T N -1.293 113.239 114.554 -0.036 0.000 2.821 183 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 183 T C 1.930 176.612 174.700 -0.030 0.000 1.046 183 T CA 1.883 63.967 62.100 -0.028 0.000 1.139 183 T CB -0.302 68.549 68.868 -0.029 0.000 0.871 183 T HN 0.562 nan 8.240 nan 0.000 0.454 184 T N 0.680 115.221 114.554 -0.022 0.000 2.978 184 T HA 0.191 4.541 4.350 -0.000 0.000 0.262 184 T C 2.031 176.702 174.700 -0.048 0.000 1.063 184 T CA 0.281 62.376 62.100 -0.009 0.000 1.140 184 T CB -0.553 68.341 68.868 0.043 0.000 0.886 184 T HN 0.216 nan 8.240 nan 0.000 0.470 185 L N 0.890 122.034 121.223 -0.133 0.000 2.131 185 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 185 L C 3.165 179.967 176.870 -0.114 0.000 1.092 185 L CA 1.164 55.892 54.840 -0.186 0.000 0.759 185 L CB -0.610 41.221 42.059 -0.380 0.000 0.903 185 L HN 0.415 nan 8.230 nan 0.000 0.435 186 A N -0.368 122.399 122.820 -0.089 0.000 2.067 186 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 186 A C 2.074 179.635 177.584 -0.038 0.000 1.158 186 A CA 1.335 53.337 52.037 -0.057 0.000 0.661 186 A CB -0.359 18.615 19.000 -0.043 0.000 0.801 186 A HN 0.434 nan 8.150 nan 0.000 0.452 187 I N -2.675 117.876 120.570 -0.033 0.000 2.810 187 I HA 0.078 4.248 4.170 -0.000 0.000 0.262 187 I C 0.867 176.975 176.117 -0.016 0.000 1.131 187 I CA 0.922 62.210 61.300 -0.019 0.000 1.453 187 I CB 0.564 38.558 38.000 -0.011 0.000 1.161 187 I HN 0.219 nan 8.210 nan 0.000 0.444 188 T N -0.297 114.246 114.554 -0.018 0.000 2.993 188 T HA 0.307 4.657 4.350 -0.000 0.000 0.312 188 T C -1.968 172.725 174.700 -0.012 0.000 1.115 188 T CA -0.563 61.531 62.100 -0.009 0.000 1.027 188 T CB 1.357 70.227 68.868 0.003 0.000 1.116 188 T HN -0.025 nan 8.240 nan 0.000 0.464 189 D N 4.443 124.837 120.400 -0.010 0.000 2.686 189 D HA 0.555 5.195 4.640 -0.000 0.000 0.249 189 D C -2.009 174.296 176.300 0.009 0.000 1.260 189 D CA -1.065 52.932 54.000 -0.006 0.000 0.910 189 D CB 1.697 42.480 40.800 -0.029 0.000 1.323 189 D HN 0.454 nan 8.370 nan 0.000 0.561 190 P HA 0.401 nan 4.420 nan 0.000 0.281 190 P C -0.635 176.702 177.300 0.062 0.000 1.264 190 P CA -0.633 62.498 63.100 0.052 0.000 0.824 190 P CB 1.020 32.754 31.700 0.057 0.000 1.092 191 V N 2.079 122.061 119.914 0.113 0.000 2.583 191 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 191 V C -1.897 174.247 176.094 0.084 0.000 1.051 191 V CA -1.301 61.068 62.300 0.114 0.000 1.010 191 V CB 0.197 32.150 31.823 0.215 0.000 0.988 191 V HN 0.620 nan 8.190 nan 0.000 0.478 192 P HA 0.215 nan 4.420 nan 0.000 0.266 192 P C -0.714 176.604 177.300 0.031 0.000 1.195 192 P CA 0.200 63.322 63.100 0.036 0.000 0.768 192 P CB 0.446 32.162 31.700 0.028 0.000 0.838 193 V N 0.632 120.554 119.914 0.015 0.000 3.001 193 V HA 0.519 4.639 4.120 -0.000 0.000 0.314 193 V C -0.338 175.753 176.094 -0.005 0.000 1.099 193 V CA -1.266 61.034 62.300 0.001 0.000 0.989 193 V CB 1.568 33.384 31.823 -0.012 0.000 1.040 193 V HN 0.236 nan 8.190 nan 0.000 0.434 194 L N 2.872 124.089 121.223 -0.011 0.000 2.417 194 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 194 L C 1.139 177.997 176.870 -0.019 0.000 1.158 194 L CA 0.117 54.947 54.840 -0.016 0.000 0.819 194 L CB 1.525 43.575 42.059 -0.016 0.000 1.112 194 L HN 1.080 nan 8.230 nan 0.000 0.458 195 S N 0.010 115.698 115.700 -0.021 0.000 2.600 195 S HA 0.051 4.521 4.470 -0.000 0.000 0.265 195 S C 0.565 175.150 174.600 -0.025 0.000 1.325 195 S CA -0.708 57.479 58.200 -0.021 0.000 1.002 195 S CB 0.982 64.169 63.200 -0.021 0.000 0.921 195 S HN 0.593 nan 8.310 nan 0.000 0.554 196 D N 1.186 121.572 120.400 -0.022 0.000 2.178 196 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 196 D C 1.790 178.074 176.300 -0.027 0.000 0.980 196 D CA 1.462 55.448 54.000 -0.023 0.000 0.842 196 D CB -0.385 40.404 40.800 -0.019 0.000 0.948 196 D HN 0.736 nan 8.370 nan 0.000 0.472 197 E N 0.583 120.766 120.200 -0.027 0.000 2.058 197 E HA -0.194 4.155 4.350 -0.000 0.000 0.194 197 E C 1.918 178.494 176.600 -0.041 0.000 0.997 197 E CA 1.124 57.506 56.400 -0.031 0.000 0.801 197 E CB -0.175 29.509 29.700 -0.028 0.000 0.746 197 E HN 0.172 nan 8.360 nan 0.000 0.450 198 E N 0.432 120.606 120.200 -0.043 0.000 2.072 198 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 198 E C 1.762 178.320 176.600 -0.069 0.000 0.985 198 E CA 0.813 57.178 56.400 -0.057 0.000 0.801 198 E CB -0.130 29.538 29.700 -0.053 0.000 0.750 198 E HN 0.148 nan 8.360 nan 0.000 0.452 199 I N 0.827 121.364 120.570 -0.055 0.000 2.394 199 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 199 I C 2.265 178.336 176.117 -0.077 0.000 1.136 199 I CA 1.242 62.503 61.300 -0.064 0.000 1.425 199 I CB -1.628 36.349 38.000 -0.039 0.000 1.079 199 I HN 0.164 nan 8.210 nan 0.000 0.425 200 A N 0.716 123.501 122.820 -0.058 0.000 1.908 200 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 200 A C 2.556 180.098 177.584 -0.069 0.000 1.181 200 A CA 1.850 53.856 52.037 -0.052 0.000 0.627 200 A CB -0.937 18.041 19.000 -0.036 0.000 0.818 200 A HN 0.245 nan 8.150 nan 0.000 0.445 201 V N -0.398 119.468 119.914 -0.079 0.000 2.343 201 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 201 V C 2.576 178.586 176.094 -0.139 0.000 1.051 201 V CA 2.012 64.258 62.300 -0.090 0.000 1.036 201 V CB -0.768 31.002 31.823 -0.088 0.000 0.654 201 V HN 0.385 nan 8.190 nan 0.000 0.451 202 V N -0.442 119.352 119.914 -0.200 0.000 2.343 202 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 202 V C 2.326 178.141 176.094 -0.465 0.000 1.051 202 V CA 1.847 63.922 62.300 -0.376 0.000 1.036 202 V CB -0.534 31.056 31.823 -0.389 0.000 0.654 202 V HN 0.430 nan 8.190 nan 0.000 0.451 203 L N -0.212 120.851 121.223 -0.266 0.000 2.042 203 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 203 L C 2.650 179.503 176.870 -0.028 0.000 1.076 203 L CA 1.985 56.753 54.840 -0.119 0.000 0.749 203 L CB -0.398 41.636 42.059 -0.041 0.000 0.893 203 L HN 0.393 nan 8.230 nan 0.000 0.432 204 E N 0.345 120.520 120.200 -0.042 0.000 2.051 204 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 204 E C 2.142 178.757 176.600 0.025 0.000 0.991 204 E CA 1.387 57.786 56.400 -0.002 0.000 0.799 204 E CB 0.079 29.770 29.700 -0.016 0.000 0.748 204 E HN 0.218 nan 8.360 nan 0.000 0.449 205 K N -0.412 119.984 120.400 -0.007 0.000 2.103 205 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 205 K C 0.640 177.371 176.600 0.218 0.000 1.048 205 K CA 0.401 56.722 56.287 0.057 0.000 0.930 205 K CB -0.281 32.221 32.500 0.003 0.000 0.716 205 K HN 0.088 nan 8.250 nan 0.000 0.444 206 F N 0.000 119.979 119.950 0.048 0.000 2.286 206 F HA 0.000 4.527 4.527 0.000 0.000 0.279 206 F CA 0.000 58.034 58.000 0.057 0.000 1.383 206 F CB 0.000 39.051 39.000 0.085 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574