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 3dku_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKPHVTVAC VVHAEGKFLV VEETINGKAL WNQPAGHLEA DETLVEAAAR DATA SEQUENCE ELWEETGISA QPQHFIRMHQ WIAPDKTPFL RFLFAIELEQ ICPTQPHDSD DATA SEQUENCE IDCCRWVSAE EILQASNLRS PLVAESIRCY QSGQRYPLEM IGDFNWPFTK DATA SEQUENCE GVI 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 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.342 55.300 0.069 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 F N 2.479 122.437 119.950 0.014 0.000 2.538 2 F HA 0.410 4.938 4.527 0.002 0.000 0.371 2 F C -0.559 175.256 175.800 0.025 0.000 1.087 2 F CA 0.986 58.994 58.000 0.013 0.000 1.250 2 F CB 0.481 39.485 39.000 0.006 0.000 1.110 2 F HN 0.105 nan 8.300 nan 0.000 0.570 3 K N 7.733 127.539 120.400 -0.991 0.000 2.565 3 K HA 0.376 4.697 4.320 0.003 0.000 0.249 3 K C -2.565 173.520 176.600 -0.858 0.000 0.958 3 K CA -1.778 54.071 56.287 -0.730 0.000 0.806 3 K CB 1.935 34.260 32.500 -0.291 0.000 1.194 3 K HN 0.409 nan 8.250 nan 0.000 0.434 4 P HA 0.198 nan 4.420 nan 0.000 0.278 4 P C -0.911 176.376 177.300 -0.021 0.000 1.266 4 P CA -0.458 62.452 63.100 -0.317 0.000 0.807 4 P CB 0.683 32.340 31.700 -0.073 0.000 1.094 5 H N -0.706 118.244 119.070 -0.200 0.000 2.620 5 H HA 0.298 4.856 4.556 0.003 0.000 0.313 5 H C -0.475 174.995 175.328 0.236 0.000 1.075 5 H CA -0.702 55.318 56.048 -0.046 0.000 1.397 5 H CB 0.910 30.459 29.762 -0.355 0.000 1.446 5 H HN 0.048 nan 8.280 nan 0.000 0.493 6 V N 4.343 124.483 119.914 0.377 0.000 2.417 6 V HA 0.216 4.338 4.120 0.003 0.000 0.291 6 V C 0.349 176.686 176.094 0.405 0.000 1.024 6 V CA -0.556 61.990 62.300 0.411 0.000 0.861 6 V CB 1.586 33.610 31.823 0.336 0.000 0.985 6 V HN 0.888 nan 8.190 nan 0.000 0.436 7 T N 1.707 116.509 114.554 0.414 0.000 2.916 7 T HA 0.848 5.200 4.350 0.003 0.000 0.292 7 T C -0.576 174.342 174.700 0.364 0.000 1.055 7 T CA -0.767 61.489 62.100 0.259 0.000 1.009 7 T CB 1.938 70.850 68.868 0.073 0.000 1.118 7 T HN 0.762 nan 8.240 nan 0.000 0.497 8 V N -1.490 118.599 119.914 0.292 0.000 2.815 8 V HA 1.034 5.156 4.120 0.003 0.000 0.314 8 V C -0.232 176.027 176.094 0.276 0.000 1.064 8 V CA -1.124 61.409 62.300 0.389 0.000 0.952 8 V CB 0.891 32.949 31.823 0.392 0.000 1.020 8 V HN 1.545 nan 8.190 nan 0.000 0.439 9 A N 1.776 124.790 122.820 0.324 0.000 2.515 9 A HA 0.860 5.182 4.320 0.003 0.000 0.296 9 A C -0.851 176.898 177.584 0.275 0.000 1.094 9 A CA -0.493 51.670 52.037 0.209 0.000 0.718 9 A CB 1.869 20.936 19.000 0.112 0.000 1.307 9 A HN 1.196 nan 8.150 nan 0.000 0.408 10 C N 1.061 120.467 119.300 0.178 0.000 2.340 10 C HA 0.579 5.041 4.460 0.003 0.000 0.323 10 C C -0.009 175.053 174.990 0.119 0.000 1.260 10 C CA -0.629 58.502 59.018 0.189 0.000 1.464 10 C CB 0.625 28.458 27.740 0.155 0.000 2.156 10 C HN 0.590 nan 8.230 nan 0.000 0.476 11 V N 4.826 124.824 119.914 0.139 0.000 2.372 11 V HA 0.243 4.365 4.120 0.003 0.000 0.261 11 V C 0.051 176.234 176.094 0.148 0.000 1.055 11 V CA 0.064 62.424 62.300 0.101 0.000 0.930 11 V CB 0.850 32.695 31.823 0.037 0.000 1.031 11 V HN 0.704 nan 8.190 nan 0.000 0.479 12 V N 5.372 125.376 119.914 0.151 0.000 2.328 12 V HA 0.377 4.499 4.120 0.003 0.000 0.278 12 V C -0.343 175.885 176.094 0.223 0.000 1.021 12 V CA -0.636 61.767 62.300 0.171 0.000 0.838 12 V CB 1.122 33.011 31.823 0.110 0.000 0.999 12 V HN 0.929 nan 8.190 nan 0.000 0.447 13 H N 3.537 122.619 119.070 0.020 0.000 2.489 13 H HA 0.828 5.386 4.556 0.003 0.000 0.343 13 H C -0.418 174.855 175.328 -0.092 0.000 1.086 13 H CA 0.089 56.003 56.048 -0.224 0.000 1.198 13 H CB 1.723 31.206 29.762 -0.465 0.000 1.490 13 H HN 0.885 nan 8.280 nan 0.000 0.504 14 A N 4.326 126.784 122.820 -0.602 0.000 2.488 14 A HA 0.369 4.691 4.320 0.003 0.000 0.295 14 A C -0.705 176.493 177.584 -0.644 0.000 1.045 14 A CA -0.485 51.207 52.037 -0.574 0.000 0.703 14 A CB 0.780 19.474 19.000 -0.511 0.000 1.271 14 A HN 0.999 nan 8.150 nan 0.000 0.400 15 E N 1.540 121.440 120.200 -0.500 0.000 1.822 15 E HA -0.218 4.134 4.350 0.003 0.000 0.168 15 E C 0.909 177.308 176.600 -0.336 0.000 1.351 15 E CA 0.899 57.089 56.400 -0.349 0.000 0.547 15 E CB -1.956 27.589 29.700 -0.258 0.000 1.036 15 E HN 2.506 nan 8.360 nan 0.000 0.280 16 G N 1.027 109.598 108.800 -0.381 0.000 2.179 16 G HA2 -0.321 3.641 3.960 0.003 0.000 0.257 16 G HA3 -0.321 3.641 3.960 0.003 0.000 0.257 16 G C -0.074 174.735 174.900 -0.151 0.000 1.010 16 G CA 0.865 45.890 45.100 -0.125 0.000 0.736 16 G HN 0.442 nan 8.290 nan 0.000 0.513 17 K N -0.901 119.268 120.400 -0.385 0.000 2.464 17 K HA 0.677 4.999 4.320 0.003 0.000 0.253 17 K C -0.984 175.509 176.600 -0.178 0.000 0.933 17 K CA -0.733 55.475 56.287 -0.131 0.000 0.801 17 K CB 1.636 34.129 32.500 -0.011 0.000 1.271 17 K HN 0.036 nan 8.250 nan 0.000 0.430 18 F N 1.447 121.524 119.950 0.211 0.000 2.482 18 F HA 0.332 4.861 4.527 0.003 0.000 0.331 18 F C 0.312 176.077 175.800 -0.058 0.000 1.115 18 F CA -1.167 56.900 58.000 0.112 0.000 0.955 18 F CB 1.193 40.195 39.000 0.003 0.000 1.136 18 F HN 0.200 nan 8.300 nan 0.000 0.452 19 L N 4.375 125.522 121.223 -0.127 0.000 2.418 19 L HA 0.475 4.817 4.340 0.003 0.000 0.274 19 L C -0.727 175.906 176.870 -0.396 0.000 1.135 19 L CA 0.120 54.548 54.840 -0.687 0.000 0.870 19 L CB 0.368 41.825 42.059 -1.003 0.000 1.154 19 L HN 0.432 nan 8.230 nan 0.000 0.462 20 V N 5.890 125.522 119.914 -0.470 0.000 2.735 20 V HA 0.587 4.708 4.120 0.003 0.000 0.310 20 V C -0.680 175.169 176.094 -0.407 0.000 1.061 20 V CA -0.572 61.501 62.300 -0.380 0.000 0.913 20 V CB 2.538 34.108 31.823 -0.423 0.000 1.005 20 V HN 0.635 nan 8.190 nan 0.000 0.428 21 V N 2.123 121.879 119.914 -0.263 0.000 2.483 21 V HA 0.673 4.795 4.120 0.003 0.000 0.295 21 V C -0.258 175.769 176.094 -0.111 0.000 1.035 21 V CA -0.664 61.513 62.300 -0.205 0.000 0.896 21 V CB 1.653 33.392 31.823 -0.140 0.000 0.986 21 V HN 0.910 nan 8.190 nan 0.000 0.447 22 E N 2.250 122.400 120.200 -0.083 0.000 2.231 22 E HA 0.581 4.933 4.350 0.003 0.000 0.277 22 E C -0.825 175.813 176.600 0.062 0.000 0.999 22 E CA -0.465 55.980 56.400 0.076 0.000 0.827 22 E CB 1.600 31.362 29.700 0.104 0.000 1.101 22 E HN 0.952 nan 8.360 nan 0.000 0.393 23 E N 1.931 122.190 120.200 0.099 0.000 2.335 23 E HA 0.235 4.587 4.350 0.003 0.000 0.280 23 E C -1.681 174.956 176.600 0.061 0.000 0.918 23 E CA -0.599 55.837 56.400 0.060 0.000 0.765 23 E CB 1.701 31.431 29.700 0.050 0.000 1.218 23 E HN 0.327 nan 8.360 nan 0.000 0.425 24 T N 5.129 119.710 114.554 0.044 0.000 2.728 24 T HA 0.252 4.604 4.350 0.003 0.000 0.296 24 T C 0.936 175.657 174.700 0.035 0.000 0.940 24 T CA -0.323 61.798 62.100 0.035 0.000 1.013 24 T CB 0.671 69.556 68.868 0.028 0.000 0.912 24 T HN 0.520 nan 8.240 nan 0.000 0.484 25 I N 3.213 123.803 120.570 0.033 0.000 2.315 25 I HA 0.084 4.256 4.170 0.003 0.000 0.233 25 I C 0.241 176.379 176.117 0.035 0.000 1.067 25 I CA 0.784 62.107 61.300 0.039 0.000 1.376 25 I CB 0.328 38.351 38.000 0.039 0.000 1.143 25 I HN 0.780 nan 8.210 nan 0.000 0.421 26 N N -0.420 118.296 118.700 0.027 0.000 2.621 26 N HA 0.426 5.168 4.740 0.003 0.000 0.271 26 N C 0.080 175.599 175.510 0.015 0.000 1.181 26 N CA -0.008 53.055 53.050 0.023 0.000 0.805 26 N CB 1.786 40.287 38.487 0.024 0.000 1.351 26 N HN 0.440 nan 8.380 nan 0.000 0.539 27 G N 1.376 110.184 108.800 0.014 0.000 2.199 27 G HA2 -0.309 3.653 3.960 0.003 0.000 0.254 27 G HA3 -0.309 3.653 3.960 0.003 0.000 0.254 27 G C -0.301 174.602 174.900 0.005 0.000 0.982 27 G CA 0.108 45.213 45.100 0.009 0.000 0.632 27 G HN 0.559 nan 8.290 nan 0.000 0.529 28 K N 0.306 120.709 120.400 0.005 0.000 2.443 28 K HA 0.681 5.003 4.320 0.003 0.000 0.252 28 K C -0.013 176.588 176.600 0.001 0.000 0.933 28 K CA -0.200 56.084 56.287 -0.005 0.000 0.792 28 K CB 2.133 34.621 32.500 -0.018 0.000 1.185 28 K HN 0.526 nan 8.250 nan 0.000 0.425 29 A N 4.114 126.933 122.820 -0.002 0.000 2.444 29 A HA 0.304 4.626 4.320 0.003 0.000 0.287 29 A C -0.677 176.902 177.584 -0.009 0.000 1.195 29 A CA -0.061 51.990 52.037 0.025 0.000 0.858 29 A CB -0.317 18.710 19.000 0.046 0.000 1.117 29 A HN 0.389 nan 8.150 nan 0.000 0.521 30 L N 2.335 123.582 121.223 0.040 0.000 2.333 30 L HA 0.648 4.990 4.340 0.003 0.000 0.269 30 L C -0.660 176.336 176.870 0.210 0.000 1.010 30 L CA -0.762 54.083 54.840 0.009 0.000 0.818 30 L CB 1.287 43.348 42.059 0.003 0.000 1.306 30 L HN 0.707 nan 8.230 nan 0.000 0.430 31 W N 1.427 122.701 121.300 -0.044 0.000 2.496 31 W HA 0.558 5.220 4.660 0.003 0.000 0.327 31 W C 0.163 176.640 176.519 -0.070 0.000 1.086 31 W CA -0.719 56.592 57.345 -0.058 0.000 1.222 31 W CB 0.980 30.403 29.460 -0.061 0.000 1.304 31 W HN 0.398 nan 8.180 nan 0.000 0.547 32 N N 0.630 119.417 118.700 0.145 0.000 2.525 32 N HA 0.237 4.979 4.740 0.003 0.000 0.270 32 N C -1.008 174.490 175.510 -0.020 0.000 1.321 32 N CA -0.722 52.350 53.050 0.036 0.000 0.797 32 N CB 1.433 39.928 38.487 0.013 0.000 1.529 32 N HN 0.257 nan 8.380 nan 0.000 0.491 33 Q N 0.660 120.435 119.800 -0.040 0.000 2.432 33 Q HA 0.278 4.620 4.340 0.003 0.000 0.264 33 Q C -2.109 173.867 176.000 -0.040 0.000 1.035 33 Q CA -0.726 55.047 55.803 -0.049 0.000 0.908 33 Q CB 0.170 28.889 28.738 -0.032 0.000 1.280 33 Q HN 0.367 nan 8.270 nan 0.000 0.455 34 P HA 0.018 nan 4.420 nan 0.000 0.252 34 P C -1.496 175.816 177.300 0.019 0.000 1.183 34 P CA 0.551 63.632 63.100 -0.032 0.000 0.973 34 P CB 0.093 31.769 31.700 -0.040 0.000 0.990 35 A N 3.028 125.860 122.820 0.020 0.000 2.524 35 A HA 0.985 5.307 4.320 0.003 0.000 0.286 35 A C -0.096 177.513 177.584 0.043 0.000 1.203 35 A CA -0.269 51.794 52.037 0.042 0.000 0.736 35 A CB 1.841 20.853 19.000 0.021 0.000 1.322 35 A HN 0.537 nan 8.150 nan 0.000 0.424 36 G N -1.319 107.506 108.800 0.041 0.000 2.320 36 G HA2 0.462 4.424 3.960 0.003 0.000 0.296 36 G HA3 0.462 4.424 3.960 0.003 0.000 0.296 36 G C -1.593 173.320 174.900 0.022 0.000 1.306 36 G CA -0.873 44.249 45.100 0.037 0.000 0.836 36 G HN 0.828 nan 8.290 nan 0.000 0.517 37 H N -0.289 118.866 119.070 0.142 0.000 2.683 37 H HA 0.309 4.867 4.556 0.003 0.000 0.339 37 H C 0.257 175.656 175.328 0.119 0.000 1.081 37 H CA -0.010 56.127 56.048 0.148 0.000 1.432 37 H CB 1.847 31.677 29.762 0.113 0.000 1.462 37 H HN 0.437 nan 8.280 nan 0.000 0.557 38 L N 3.038 124.410 121.223 0.248 0.000 2.416 38 L HA 0.140 4.482 4.340 0.003 0.000 0.272 38 L C 0.201 177.149 176.870 0.130 0.000 1.161 38 L CA 0.187 55.126 54.840 0.164 0.000 0.845 38 L CB 0.386 42.535 42.059 0.150 0.000 1.119 38 L HN 0.608 nan 8.230 nan 0.000 0.464 39 E N 2.652 122.906 120.200 0.090 0.000 2.243 39 E HA 0.689 5.041 4.350 0.003 0.000 0.260 39 E C -0.646 175.985 176.600 0.051 0.000 0.985 39 E CA -1.046 55.389 56.400 0.058 0.000 0.858 39 E CB 1.310 31.033 29.700 0.039 0.000 1.210 39 E HN 0.895 nan 8.360 nan 0.000 0.411 40 A N 1.570 124.402 122.820 0.019 0.000 2.540 40 A HA 0.082 4.404 4.320 0.003 0.000 0.239 40 A C -0.227 177.344 177.584 -0.022 0.000 1.061 40 A CA 0.200 52.242 52.037 0.008 0.000 0.758 40 A CB -0.146 18.838 19.000 -0.025 0.000 0.991 40 A HN 0.767 nan 8.150 nan 0.000 0.502 41 D N -0.674 119.736 120.400 0.015 0.000 3.041 41 D HA -0.140 4.502 4.640 0.003 0.000 0.220 41 D C 0.043 176.424 176.300 0.135 0.000 1.157 41 D CA 1.966 55.886 54.000 -0.135 0.000 0.876 41 D CB -1.066 39.333 40.800 -0.668 0.000 1.107 41 D HN 0.892 nan 8.370 nan 0.000 0.422 42 E N -0.588 119.792 120.200 0.299 0.000 2.288 42 E HA 0.468 4.820 4.350 0.003 0.000 0.268 42 E C -0.577 176.099 176.600 0.127 0.000 0.885 42 E CA -0.501 56.028 56.400 0.215 0.000 0.767 42 E CB 1.443 31.183 29.700 0.067 0.000 1.220 42 E HN -0.107 nan 8.360 nan 0.000 0.427 43 T N 3.316 117.774 114.554 -0.159 0.000 2.899 43 T HA 0.151 4.503 4.350 0.003 0.000 0.295 43 T C 1.575 176.120 174.700 -0.258 0.000 1.033 43 T CA -0.239 61.586 62.100 -0.458 0.000 1.084 43 T CB 0.643 69.153 68.868 -0.596 0.000 0.979 43 T HN 0.490 nan 8.240 nan 0.000 0.532 44 L N 2.902 123.962 121.223 -0.273 0.000 1.971 44 L HA -0.164 4.178 4.340 0.003 0.000 0.215 44 L C 2.867 179.594 176.870 -0.239 0.000 1.072 44 L CA 1.664 56.380 54.840 -0.207 0.000 0.758 44 L CB -0.894 41.015 42.059 -0.250 0.000 0.889 44 L HN 0.692 nan 8.230 nan 0.000 0.433 45 V N -2.512 117.206 119.914 -0.326 0.000 2.392 45 V HA -0.281 3.841 4.120 0.003 0.000 0.249 45 V C 2.069 177.991 176.094 -0.286 0.000 1.059 45 V CA 1.962 63.997 62.300 -0.442 0.000 1.051 45 V CB -0.742 30.860 31.823 -0.368 0.000 0.658 45 V HN 0.493 nan 8.190 nan 0.000 0.455 46 E N 0.924 120.999 120.200 -0.209 0.000 2.110 46 E HA -0.116 4.236 4.350 0.003 0.000 0.193 46 E C 2.437 178.986 176.600 -0.086 0.000 0.988 46 E CA 1.393 57.714 56.400 -0.132 0.000 0.804 46 E CB -0.457 29.177 29.700 -0.111 0.000 0.745 46 E HN 0.766 nan 8.360 nan 0.000 0.458 47 A N 1.512 124.285 122.820 -0.078 0.000 1.865 47 A HA -0.209 4.113 4.320 0.003 0.000 0.217 47 A C 2.407 179.990 177.584 -0.003 0.000 1.191 47 A CA 1.982 54.013 52.037 -0.010 0.000 0.623 47 A CB -0.826 18.189 19.000 0.024 0.000 0.826 47 A HN 0.321 nan 8.150 nan 0.000 0.444 48 A N -0.371 122.406 122.820 -0.072 0.000 1.902 48 A HA 0.169 4.491 4.320 0.003 0.000 0.217 48 A C 2.522 180.093 177.584 -0.021 0.000 1.181 48 A CA 2.176 54.183 52.037 -0.050 0.000 0.623 48 A CB -1.053 17.805 19.000 -0.236 0.000 0.818 48 A HN 1.119 nan 8.150 nan 0.000 0.443 49 A N -0.363 122.422 122.820 -0.059 0.000 1.902 49 A HA -0.180 4.142 4.320 0.003 0.000 0.217 49 A C 2.268 179.897 177.584 0.076 0.000 1.181 49 A CA 1.785 53.821 52.037 -0.002 0.000 0.623 49 A CB -0.509 18.466 19.000 -0.042 0.000 0.818 49 A HN 0.558 nan 8.150 nan 0.000 0.443 50 R N -0.574 119.963 120.500 0.062 0.000 2.070 50 R HA -0.142 4.200 4.340 0.003 0.000 0.233 50 R C 2.066 178.483 176.300 0.195 0.000 1.137 50 R CA 1.587 57.763 56.100 0.127 0.000 0.945 50 R CB -0.257 30.091 30.300 0.080 0.000 0.845 50 R HN 0.473 nan 8.270 nan 0.000 0.430 51 E N 1.001 121.280 120.200 0.132 0.000 2.085 51 E HA -0.244 4.108 4.350 0.003 0.000 0.194 51 E C 2.044 178.713 176.600 0.115 0.000 0.994 51 E CA 0.921 57.395 56.400 0.123 0.000 0.801 51 E CB -0.378 29.382 29.700 0.100 0.000 0.743 51 E HN 0.392 nan 8.360 nan 0.000 0.453 52 L N -0.441 120.850 121.223 0.114 0.000 2.013 52 L HA -0.220 4.122 4.340 0.003 0.000 0.212 52 L C 2.326 179.272 176.870 0.127 0.000 1.073 52 L CA 1.875 56.773 54.840 0.096 0.000 0.753 52 L CB -0.459 41.661 42.059 0.101 0.000 0.890 52 L HN 0.282 nan 8.230 nan 0.000 0.432 53 W N 1.237 122.560 121.300 0.040 0.000 2.332 53 W HA -0.265 4.397 4.660 0.003 0.000 0.321 53 W C 2.512 179.106 176.519 0.125 0.000 1.219 53 W CA 2.133 59.525 57.345 0.078 0.000 1.277 53 W CB -0.331 29.164 29.460 0.059 0.000 1.161 53 W HN 0.153 nan 8.180 nan 0.000 0.476 54 E N -0.514 119.804 120.200 0.197 0.000 2.130 54 E HA -0.258 4.094 4.350 0.003 0.000 0.196 54 E C 1.821 178.347 176.600 -0.123 0.000 0.998 54 E CA 1.861 58.264 56.400 0.006 0.000 0.806 54 E CB -0.260 29.536 29.700 0.159 0.000 0.738 54 E HN 0.495 nan 8.360 nan 0.000 0.459 55 E N -0.851 119.297 120.200 -0.086 0.000 2.474 55 E HA -0.014 4.338 4.350 0.003 0.000 0.194 55 E C 1.342 177.830 176.600 -0.188 0.000 1.041 55 E CA 1.100 57.431 56.400 -0.115 0.000 0.874 55 E CB 0.747 30.409 29.700 -0.062 0.000 0.914 55 E HN 0.260 nan 8.360 nan 0.000 0.498 56 T N -4.063 110.353 114.554 -0.229 0.000 3.252 56 T HA 0.234 4.586 4.350 0.003 0.000 0.295 56 T C 1.487 176.031 174.700 -0.261 0.000 0.897 56 T CA 0.481 62.444 62.100 -0.230 0.000 0.905 56 T CB 0.460 69.228 68.868 -0.166 0.000 1.202 56 T HN 0.162 nan 8.240 nan 0.000 0.592 57 G N 2.114 110.659 108.800 -0.425 0.000 2.230 57 G HA2 -0.297 3.665 3.960 0.003 0.000 0.270 57 G HA3 -0.297 3.665 3.960 0.003 0.000 0.270 57 G C 0.204 175.073 174.900 -0.051 0.000 0.987 57 G CA 0.851 45.688 45.100 -0.438 0.000 0.664 57 G HN 0.752 nan 8.290 nan 0.000 0.539 58 I N 1.134 121.711 120.570 0.011 0.000 2.588 58 I HA 0.345 4.517 4.170 0.003 0.000 0.283 58 I C 0.800 177.066 176.117 0.249 0.000 1.119 58 I CA 0.465 61.846 61.300 0.134 0.000 1.419 58 I CB 1.509 39.576 38.000 0.111 0.000 1.394 58 I HN 0.156 nan 8.210 nan 0.000 0.562 59 S N 6.326 122.174 115.700 0.247 0.000 2.622 59 S HA 0.794 5.266 4.470 0.003 0.000 0.283 59 S C -0.680 174.001 174.600 0.134 0.000 1.197 59 S CA -0.410 57.937 58.200 0.246 0.000 1.146 59 S CB 0.557 63.913 63.200 0.259 0.000 1.007 59 S HN 0.740 nan 8.310 nan 0.000 0.478 60 A N 3.373 126.261 122.820 0.112 0.000 2.574 60 A HA 0.718 5.040 4.320 0.003 0.000 0.297 60 A C -0.960 176.652 177.584 0.047 0.000 1.062 60 A CA -0.739 51.343 52.037 0.076 0.000 0.686 60 A CB 1.572 20.626 19.000 0.091 0.000 1.285 60 A HN 0.664 nan 8.150 nan 0.000 0.403 61 Q N 1.836 121.649 119.800 0.022 0.000 2.293 61 Q HA 0.528 4.870 4.340 0.003 0.000 0.251 61 Q C -2.281 173.716 176.000 -0.005 0.000 0.930 61 Q CA -1.571 54.224 55.803 -0.012 0.000 0.893 61 Q CB 0.848 29.571 28.738 -0.026 0.000 1.215 61 Q HN 0.555 nan 8.270 nan 0.000 0.425 62 P HA -0.015 nan 4.420 nan 0.000 0.269 62 P C -0.803 176.509 177.300 0.020 0.000 1.209 62 P CA 0.265 63.358 63.100 -0.012 0.000 0.776 62 P CB 1.010 32.586 31.700 -0.207 0.000 0.876 63 Q N 0.541 120.397 119.800 0.094 0.000 2.387 63 Q HA 0.066 4.408 4.340 0.003 0.000 0.208 63 Q C 0.019 175.877 176.000 -0.237 0.000 0.935 63 Q CA 0.824 56.607 55.803 -0.033 0.000 0.891 63 Q CB 0.263 29.050 28.738 0.081 0.000 1.007 63 Q HN 0.641 nan 8.270 nan 0.000 0.548 64 H N -1.789 117.442 119.070 0.269 0.000 2.930 64 H HA 0.285 4.843 4.556 0.003 0.000 0.371 64 H C -1.712 173.881 175.328 0.442 0.000 1.169 64 H CA -0.842 55.388 56.048 0.303 0.000 1.157 64 H CB 1.443 31.320 29.762 0.191 0.000 1.789 64 H HN -0.005 nan 8.280 nan 0.000 0.547 65 F N 2.553 122.751 119.950 0.413 0.000 2.443 65 F HA 0.220 4.749 4.527 0.004 0.000 0.353 65 F C 0.329 176.255 175.800 0.211 0.000 1.101 65 F CA -0.097 58.041 58.000 0.230 0.000 1.226 65 F CB 0.293 39.411 39.000 0.197 0.000 1.140 65 F HN 0.543 nan 8.300 nan 0.000 0.557 66 I N 3.293 123.476 120.570 -0.645 0.000 3.039 66 I HA 0.207 4.379 4.170 0.003 0.000 0.270 66 I C 0.657 176.407 176.117 -0.612 0.000 1.150 66 I CA 0.103 61.156 61.300 -0.411 0.000 1.448 66 I CB 0.172 38.031 38.000 -0.235 0.000 1.197 66 I HN 0.538 nan 8.210 nan 0.000 0.450 67 R N 0.235 119.923 120.500 -1.355 0.000 3.288 67 R HA 0.281 4.623 4.340 0.003 0.000 0.284 67 R C -2.064 173.837 176.300 -0.665 0.000 0.967 67 R CA -0.551 55.045 56.100 -0.840 0.000 0.836 67 R CB 1.131 31.149 30.300 -0.470 0.000 1.344 67 R HN -0.037 nan 8.270 nan 0.000 0.534 68 M N 1.978 121.354 119.600 -0.373 0.000 2.464 68 M HA 0.422 4.904 4.480 0.003 0.000 0.308 68 M C -1.709 174.293 176.300 -0.496 0.000 1.127 68 M CA -0.651 54.427 55.300 -0.371 0.000 0.913 68 M CB 1.865 34.179 32.600 -0.476 0.000 1.689 68 M HN 0.770 nan 8.290 nan 0.000 0.445 69 H N 2.327 121.317 119.070 -0.134 0.000 2.511 69 H HA 0.308 4.866 4.556 0.004 0.000 0.328 69 H C -0.936 174.449 175.328 0.095 0.000 1.044 69 H CA -0.424 55.600 56.048 -0.040 0.000 1.212 69 H CB 1.575 31.281 29.762 -0.093 0.000 1.428 69 H HN 0.544 nan 8.280 nan 0.000 0.483 70 Q N 5.421 125.352 119.800 0.219 0.000 2.331 70 Q HA 0.245 4.587 4.340 0.003 0.000 0.257 70 Q C -1.371 174.872 176.000 0.404 0.000 0.957 70 Q CA -0.837 55.125 55.803 0.265 0.000 0.923 70 Q CB 1.075 29.901 28.738 0.147 0.000 1.212 70 Q HN 0.748 nan 8.270 nan 0.000 0.443 71 W N 4.893 126.285 121.300 0.152 0.000 3.137 71 W HA 0.445 5.107 4.660 0.002 0.000 0.324 71 W C -2.106 174.523 176.519 0.182 0.000 1.253 71 W CA -1.567 55.860 57.345 0.137 0.000 1.183 71 W CB 0.047 29.569 29.460 0.104 0.000 1.424 71 W HN 0.584 nan 8.180 nan 0.000 0.566 72 I N 2.069 122.578 120.570 -0.102 0.000 2.315 72 I HA 0.738 4.910 4.170 0.003 0.000 0.291 72 I C 0.374 176.131 176.117 -0.600 0.000 1.006 72 I CA -0.490 60.598 61.300 -0.353 0.000 1.265 72 I CB 1.022 38.939 38.000 -0.138 0.000 1.387 72 I HN 0.555 nan 8.210 nan 0.000 0.475 73 A N 7.881 130.152 122.820 -0.916 0.000 2.429 73 A HA 0.457 4.779 4.320 0.003 0.000 0.242 73 A C -1.405 176.090 177.584 -0.149 0.000 1.088 73 A CA -0.936 50.722 52.037 -0.632 0.000 0.784 73 A CB -0.594 18.228 19.000 -0.297 0.000 1.038 73 A HN 0.780 nan 8.150 nan 0.000 0.501 74 P HA -0.076 nan 4.420 nan 0.000 0.237 74 P C 0.063 177.365 177.300 0.002 0.000 1.178 74 P CA 1.237 64.356 63.100 0.031 0.000 0.766 74 P CB -0.272 31.474 31.700 0.076 0.000 0.876 75 D N -0.510 119.885 120.400 -0.009 0.000 2.363 75 D HA -0.069 4.573 4.640 0.003 0.000 0.226 75 D C 0.634 176.897 176.300 -0.062 0.000 1.020 75 D CA 0.005 53.992 54.000 -0.020 0.000 0.892 75 D CB -0.353 40.446 40.800 -0.002 0.000 0.900 75 D HN -0.093 nan 8.370 nan 0.000 0.531 76 K N -1.360 118.986 120.400 -0.090 0.000 3.391 76 K HA -0.126 4.196 4.320 0.003 0.000 0.307 76 K C -0.521 175.951 176.600 -0.212 0.000 1.304 76 K CA 0.746 56.959 56.287 -0.123 0.000 0.904 76 K CB -2.908 29.544 32.500 -0.081 0.000 1.293 76 K HN 0.331 nan 8.250 nan 0.000 0.470 77 T N 3.596 117.967 114.554 -0.303 0.000 2.794 77 T HA 0.240 4.592 4.350 0.003 0.000 0.296 77 T C -2.224 172.050 174.700 -0.710 0.000 0.949 77 T CA -1.005 60.748 62.100 -0.577 0.000 1.101 77 T CB 1.341 69.772 68.868 -0.730 0.000 0.905 77 T HN 0.002 nan 8.240 nan 0.000 0.516 78 P HA 0.374 nan 4.420 nan 0.000 0.281 78 P C -1.115 175.901 177.300 -0.474 0.000 1.286 78 P CA -0.363 62.512 63.100 -0.374 0.000 0.772 78 P CB 0.186 31.878 31.700 -0.015 0.000 0.862 79 F N 3.004 122.874 119.950 -0.133 0.000 2.522 79 F HA 0.429 4.958 4.527 0.003 0.000 0.324 79 F C 0.114 175.999 175.800 0.141 0.000 1.077 79 F CA -1.065 56.955 58.000 0.035 0.000 0.944 79 F CB 1.688 40.700 39.000 0.020 0.000 1.175 79 F HN 0.039 nan 8.300 nan 0.000 0.468 80 L N 3.223 124.681 121.223 0.392 0.000 2.294 80 L HA 0.467 4.809 4.340 0.003 0.000 0.283 80 L C -0.330 176.692 176.870 0.254 0.000 1.015 80 L CA -0.518 54.468 54.840 0.244 0.000 0.831 80 L CB 1.342 43.520 42.059 0.199 0.000 1.217 80 L HN 0.524 nan 8.230 nan 0.000 0.420 81 R N 3.622 124.210 120.500 0.147 0.000 2.337 81 R HA 0.502 4.844 4.340 0.003 0.000 0.319 81 R C -1.497 174.835 176.300 0.054 0.000 0.954 81 R CA -0.481 55.741 56.100 0.204 0.000 0.840 81 R CB 0.647 31.086 30.300 0.232 0.000 1.164 81 R HN 0.285 nan 8.270 nan 0.000 0.472 82 F N 4.780 124.849 119.950 0.198 0.000 2.404 82 F HA 0.337 4.865 4.527 0.002 0.000 0.354 82 F C -0.076 175.710 175.800 -0.023 0.000 1.122 82 F CA -0.851 57.247 58.000 0.163 0.000 1.080 82 F CB 1.387 40.551 39.000 0.273 0.000 1.131 82 F HN 0.312 nan 8.300 nan 0.000 0.471 83 L N 5.181 126.305 121.223 -0.164 0.000 2.296 83 L HA 0.625 4.966 4.340 0.003 0.000 0.286 83 L C -1.352 175.258 176.870 -0.434 0.000 1.023 83 L CA -0.312 54.420 54.840 -0.179 0.000 0.812 83 L CB 0.264 42.252 42.059 -0.118 0.000 1.223 83 L HN 0.371 nan 8.230 nan 0.000 0.421 84 F N 3.200 123.240 119.950 0.149 0.000 2.557 84 F HA 0.847 5.376 4.527 0.003 0.000 0.336 84 F C 0.341 176.242 175.800 0.168 0.000 1.058 84 F CA -0.525 57.585 58.000 0.183 0.000 0.988 84 F CB 1.705 40.840 39.000 0.225 0.000 1.275 84 F HN 0.540 nan 8.300 nan 0.000 0.488 85 A N 1.658 124.732 122.820 0.424 0.000 2.356 85 A HA 0.825 5.147 4.320 0.003 0.000 0.310 85 A C -1.155 176.634 177.584 0.341 0.000 1.075 85 A CA -0.492 51.767 52.037 0.369 0.000 0.746 85 A CB 0.651 19.898 19.000 0.411 0.000 1.221 85 A HN 0.680 nan 8.150 nan 0.000 0.443 86 I N 2.771 123.510 120.570 0.282 0.000 2.439 86 I HA 0.253 4.425 4.170 0.003 0.000 0.283 86 I C -0.610 175.646 176.117 0.232 0.000 1.023 86 I CA -0.508 60.929 61.300 0.229 0.000 1.100 86 I CB 1.760 39.866 38.000 0.178 0.000 1.238 86 I HN 0.596 nan 8.210 nan 0.000 0.445 87 E N 7.144 127.484 120.200 0.233 0.000 2.283 87 E HA 0.541 4.893 4.350 0.003 0.000 0.278 87 E C -0.721 175.956 176.600 0.127 0.000 1.027 87 E CA -0.420 56.105 56.400 0.207 0.000 0.843 87 E CB 2.337 32.167 29.700 0.217 0.000 1.062 87 E HN 0.471 nan 8.360 nan 0.000 0.401 88 L N 1.772 123.038 121.223 0.072 0.000 2.362 88 L HA 0.264 4.606 4.340 0.003 0.000 0.271 88 L C 1.268 178.112 176.870 -0.044 0.000 1.002 88 L CA -0.615 54.237 54.840 0.021 0.000 0.818 88 L CB 1.756 43.830 42.059 0.025 0.000 1.298 88 L HN 0.498 nan 8.230 nan 0.000 0.420 89 E N 0.969 121.146 120.200 -0.039 0.000 2.338 89 E HA -0.127 4.225 4.350 0.003 0.000 0.197 89 E C -0.355 176.177 176.600 -0.113 0.000 1.007 89 E CA 0.814 57.178 56.400 -0.060 0.000 0.849 89 E CB 0.330 30.009 29.700 -0.034 0.000 0.774 89 E HN 0.551 nan 8.360 nan 0.000 0.506 90 Q N -0.842 118.867 119.800 -0.153 0.000 2.479 90 Q HA 0.273 4.615 4.340 0.003 0.000 0.276 90 Q C -0.780 175.016 176.000 -0.340 0.000 0.989 90 Q CA -0.707 54.958 55.803 -0.229 0.000 0.864 90 Q CB 0.625 29.259 28.738 -0.173 0.000 1.444 90 Q HN -0.094 nan 8.270 nan 0.000 0.388 91 I N 1.573 121.817 120.570 -0.543 0.000 2.993 91 I HA -0.016 4.156 4.170 0.003 0.000 0.301 91 I C 0.561 176.386 176.117 -0.486 0.000 1.229 91 I CA 0.201 60.961 61.300 -0.901 0.000 1.435 91 I CB -0.055 37.297 38.000 -1.080 0.000 1.328 91 I HN 0.874 nan 8.210 nan 0.000 0.584 92 C N 4.728 123.845 119.300 -0.307 0.000 3.080 92 C HA 0.713 5.175 4.460 0.003 0.000 0.307 92 C C -2.528 172.539 174.990 0.129 0.000 1.311 92 C CA -2.139 56.859 59.018 -0.032 0.000 1.533 92 C CB 1.073 28.839 27.740 0.043 0.000 1.970 92 C HN 0.489 nan 8.230 nan 0.000 0.467 93 P HA 0.371 nan 4.420 nan 0.000 0.269 93 P C -0.160 177.212 177.300 0.121 0.000 1.217 93 P CA 0.584 63.743 63.100 0.098 0.000 0.783 93 P CB 0.394 32.120 31.700 0.044 0.000 0.898 94 T N -1.474 113.120 114.554 0.067 0.000 2.909 94 T HA 0.606 4.958 4.350 0.003 0.000 0.299 94 T C -1.271 173.367 174.700 -0.104 0.000 1.073 94 T CA -0.890 61.198 62.100 -0.021 0.000 0.999 94 T CB 1.748 70.582 68.868 -0.057 0.000 1.098 94 T HN 0.502 nan 8.240 nan 0.000 0.477 95 Q N 1.818 121.493 119.800 -0.209 0.000 2.371 95 Q HA 0.380 4.722 4.340 0.003 0.000 0.244 95 Q C -3.191 172.493 176.000 -0.527 0.000 0.882 95 Q CA -1.713 53.908 55.803 -0.303 0.000 0.866 95 Q CB 2.433 31.003 28.738 -0.280 0.000 1.399 95 Q HN 0.424 nan 8.270 nan 0.000 0.432 96 P HA 0.166 nan 4.420 nan 0.000 0.274 96 P C -0.436 176.503 177.300 -0.601 0.000 1.237 96 P CA -0.189 62.641 63.100 -0.450 0.000 0.793 96 P CB 0.606 32.157 31.700 -0.247 0.000 0.977 97 H N -0.587 118.282 119.070 -0.335 0.000 2.784 97 H HA 0.198 4.756 4.556 0.003 0.000 0.273 97 H C -0.443 174.785 175.328 -0.166 0.000 1.112 97 H CA 0.156 56.017 56.048 -0.312 0.000 1.162 97 H CB 0.482 29.868 29.762 -0.626 0.000 1.586 97 H HN 0.411 nan 8.280 nan 0.000 0.548 98 D N -0.218 120.148 120.400 -0.056 0.000 2.462 98 D HA 0.155 4.797 4.640 0.003 0.000 0.245 98 D C 0.678 176.965 176.300 -0.022 0.000 1.122 98 D CA -0.364 53.629 54.000 -0.011 0.000 0.864 98 D CB 1.284 42.083 40.800 -0.002 0.000 1.098 98 D HN -0.226 nan 8.370 nan 0.000 0.541 99 S N 2.408 118.106 115.700 -0.003 0.000 2.462 99 S HA -0.162 4.310 4.470 0.003 0.000 0.243 99 S C 1.092 175.692 174.600 0.000 0.000 1.003 99 S CA 0.775 58.972 58.200 -0.004 0.000 0.970 99 S CB -0.090 63.115 63.200 0.009 0.000 0.762 99 S HN 0.581 nan 8.310 nan 0.000 0.510 100 D N 0.734 121.139 120.400 0.009 0.000 2.265 100 D HA -0.041 4.601 4.640 0.003 0.000 0.208 100 D C 0.261 176.564 176.300 0.004 0.000 0.977 100 D CA 0.781 54.791 54.000 0.016 0.000 0.871 100 D CB -0.053 40.765 40.800 0.030 0.000 0.925 100 D HN 0.288 nan 8.370 nan 0.000 0.485 101 I N 1.510 122.069 120.570 -0.018 0.000 2.321 101 I HA 0.069 4.241 4.170 0.003 0.000 0.291 101 I C 0.956 177.048 176.117 -0.042 0.000 0.998 101 I CA -0.517 60.761 61.300 -0.036 0.000 1.227 101 I CB 1.573 39.530 38.000 -0.071 0.000 1.368 101 I HN -0.254 nan 8.210 nan 0.000 0.466 102 D N 4.759 125.143 120.400 -0.027 0.000 2.149 102 D HA 0.030 4.672 4.640 0.003 0.000 0.206 102 D C 0.594 176.865 176.300 -0.047 0.000 0.967 102 D CA 1.178 55.164 54.000 -0.024 0.000 0.848 102 D CB 0.447 41.249 40.800 0.003 0.000 0.998 102 D HN 0.692 nan 8.370 nan 0.000 0.474 103 C N -1.407 117.854 119.300 -0.065 0.000 3.320 103 C HA 0.725 5.187 4.460 0.003 0.000 0.335 103 C C -0.673 174.227 174.990 -0.149 0.000 1.430 103 C CA -1.530 57.431 59.018 -0.095 0.000 1.271 103 C CB 1.124 28.822 27.740 -0.069 0.000 1.609 103 C HN 0.270 nan 8.230 nan 0.000 0.457 104 C N 2.063 121.253 119.300 -0.183 0.000 2.493 104 C HA 1.007 5.469 4.460 0.003 0.000 0.326 104 C C -0.166 174.644 174.990 -0.299 0.000 1.200 104 C CA -0.365 58.486 59.018 -0.278 0.000 1.739 104 C CB 1.385 28.940 27.740 -0.309 0.000 2.300 104 C HN 1.158 nan 8.230 nan 0.000 0.500 105 R N 0.724 120.963 120.500 -0.434 0.000 2.651 105 R HA 0.441 4.783 4.340 0.003 0.000 0.278 105 R C -2.222 173.792 176.300 -0.478 0.000 1.010 105 R CA -0.416 55.454 56.100 -0.385 0.000 0.896 105 R CB 0.827 30.896 30.300 -0.385 0.000 1.211 105 R HN 0.777 nan 8.270 nan 0.000 0.456 106 W N 2.137 123.329 121.300 -0.179 0.000 2.338 106 W HA 0.556 5.218 4.660 0.003 0.000 0.307 106 W C -0.068 176.373 176.519 -0.130 0.000 1.167 106 W CA -0.414 56.848 57.345 -0.138 0.000 1.208 106 W CB 1.764 31.153 29.460 -0.118 0.000 1.228 106 W HN 0.315 nan 8.180 nan 0.000 0.499 107 V N 3.583 123.561 119.914 0.106 0.000 3.078 107 V HA 0.569 4.691 4.120 0.003 0.000 0.311 107 V C -0.007 176.204 176.094 0.195 0.000 1.138 107 V CA -0.852 61.493 62.300 0.076 0.000 1.007 107 V CB 2.211 33.974 31.823 -0.099 0.000 1.045 107 V HN 0.527 nan 8.190 nan 0.000 0.432 108 S N 3.815 119.625 115.700 0.184 0.000 2.608 108 S HA 0.524 4.996 4.470 0.003 0.000 0.261 108 S C 1.315 176.096 174.600 0.302 0.000 1.314 108 S CA 0.389 58.731 58.200 0.237 0.000 0.992 108 S CB 1.420 64.717 63.200 0.161 0.000 0.935 108 S HN 1.696 nan 8.310 nan 0.000 0.564 109 A N 1.717 124.753 122.820 0.360 0.000 1.877 109 A HA -0.113 4.209 4.320 0.003 0.000 0.216 109 A C 2.285 179.931 177.584 0.103 0.000 1.186 109 A CA 1.549 53.715 52.037 0.215 0.000 0.620 109 A CB -1.135 18.021 19.000 0.260 0.000 0.822 109 A HN 0.990 nan 8.150 nan 0.000 0.443 110 E N 0.367 120.636 120.200 0.114 0.000 2.085 110 E HA -0.252 4.100 4.350 0.003 0.000 0.194 110 E C 1.459 178.112 176.600 0.090 0.000 0.994 110 E CA 1.411 57.859 56.400 0.079 0.000 0.801 110 E CB -0.752 28.992 29.700 0.073 0.000 0.743 110 E HN 0.662 nan 8.360 nan 0.000 0.453 111 E N 0.631 120.910 120.200 0.131 0.000 2.160 111 E HA -0.104 4.248 4.350 0.003 0.000 0.195 111 E C 2.343 179.073 176.600 0.217 0.000 0.991 111 E CA 0.933 57.440 56.400 0.178 0.000 0.810 111 E CB -0.143 29.691 29.700 0.223 0.000 0.742 111 E HN 0.464 nan 8.360 nan 0.000 0.466 112 I N 0.105 120.777 120.570 0.171 0.000 2.400 112 I HA -0.192 3.980 4.170 0.003 0.000 0.248 112 I C 2.133 178.270 176.117 0.034 0.000 1.109 112 I CA 0.195 61.579 61.300 0.141 0.000 1.425 112 I CB -0.102 37.932 38.000 0.057 0.000 1.094 112 I HN 0.046 nan 8.210 nan 0.000 0.425 113 L N 0.567 121.793 121.223 0.005 0.000 2.012 113 L HA -0.217 4.125 4.340 0.003 0.000 0.210 113 L C 2.558 179.416 176.870 -0.021 0.000 1.073 113 L CA 1.873 56.699 54.840 -0.023 0.000 0.748 113 L CB -1.177 40.870 42.059 -0.019 0.000 0.891 113 L HN 0.301 nan 8.230 nan 0.000 0.431 114 Q N -0.630 119.168 119.800 -0.002 0.000 2.297 114 Q HA 0.105 4.447 4.340 0.003 0.000 0.204 114 Q C 0.986 176.958 176.000 -0.046 0.000 0.962 114 Q CA 0.661 56.455 55.803 -0.016 0.000 0.879 114 Q CB -0.358 28.381 28.738 0.002 0.000 0.947 114 Q HN 0.472 nan 8.270 nan 0.000 0.462 115 A N 0.632 123.417 122.820 -0.058 0.000 2.507 115 A HA 0.143 4.465 4.320 0.003 0.000 0.235 115 A C 0.933 178.415 177.584 -0.171 0.000 1.070 115 A CA 0.299 52.244 52.037 -0.153 0.000 0.768 115 A CB 0.357 19.224 19.000 -0.222 0.000 1.011 115 A HN 0.200 nan 8.150 nan 0.000 0.502 116 S N 0.200 115.767 115.700 -0.222 0.000 2.540 116 S HA 0.024 4.496 4.470 0.003 0.000 0.222 116 S C 0.782 175.255 174.600 -0.212 0.000 1.008 116 S CA 0.103 58.196 58.200 -0.178 0.000 0.939 116 S CB -0.031 63.085 63.200 -0.141 0.000 0.865 116 S HN 0.897 nan 8.310 nan 0.000 0.499 117 N N 1.959 120.458 118.700 -0.336 0.000 2.538 117 N HA 0.176 4.918 4.740 0.003 0.000 0.291 117 N C -0.570 174.747 175.510 -0.321 0.000 1.323 117 N CA -0.152 52.685 53.050 -0.354 0.000 0.934 117 N CB -0.051 38.142 38.487 -0.491 0.000 1.255 117 N HN 0.278 nan 8.380 nan 0.000 0.509 118 L N 0.683 121.787 121.223 -0.197 0.000 2.312 118 L HA 0.336 4.678 4.340 0.003 0.000 0.281 118 L C 1.850 178.683 176.870 -0.061 0.000 1.070 118 L CA -0.829 53.951 54.840 -0.101 0.000 0.805 118 L CB 1.665 43.672 42.059 -0.087 0.000 1.174 118 L HN 0.112 nan 8.230 nan 0.000 0.434 119 R N 2.367 122.857 120.500 -0.017 0.000 2.119 119 R HA -0.142 4.199 4.340 0.003 0.000 0.246 119 R C 0.181 176.478 176.300 -0.004 0.000 1.146 119 R CA 1.646 57.747 56.100 0.001 0.000 0.962 119 R CB 0.023 30.334 30.300 0.018 0.000 0.863 119 R HN 0.836 nan 8.270 nan 0.000 0.442 120 S N -3.896 111.767 115.700 -0.061 0.000 2.587 120 S HA 0.395 4.867 4.470 0.003 0.000 0.269 120 S C -2.529 171.938 174.600 -0.221 0.000 1.154 120 S CA -1.150 56.985 58.200 -0.109 0.000 0.824 120 S CB 1.911 65.038 63.200 -0.122 0.000 1.118 120 S HN -0.078 nan 8.310 nan 0.000 0.462 121 P HA 0.060 nan 4.420 nan 0.000 0.223 121 P C 0.998 178.075 177.300 -0.371 0.000 1.144 121 P CA 0.761 63.694 63.100 -0.278 0.000 0.783 121 P CB -0.155 31.392 31.700 -0.256 0.000 0.771 122 L N -1.899 119.003 121.223 -0.535 0.000 2.552 122 L HA -0.051 4.291 4.340 0.003 0.000 0.227 122 L C 2.172 178.819 176.870 -0.372 0.000 1.146 122 L CA 0.375 54.873 54.840 -0.569 0.000 0.858 122 L CB -0.611 40.986 42.059 -0.770 0.000 0.969 122 L HN -0.142 nan 8.230 nan 0.000 0.451 123 V N 0.149 119.901 119.914 -0.269 0.000 2.307 123 V HA -0.258 3.864 4.120 0.003 0.000 0.245 123 V C 2.740 178.730 176.094 -0.174 0.000 1.045 123 V CA 1.884 64.079 62.300 -0.175 0.000 1.024 123 V CB -0.701 31.063 31.823 -0.098 0.000 0.651 123 V HN 0.501 nan 8.190 nan 0.000 0.449 124 A N -0.849 121.867 122.820 -0.173 0.000 1.898 124 A HA -0.200 4.122 4.320 0.003 0.000 0.216 124 A C 2.251 179.726 177.584 -0.181 0.000 1.181 124 A CA 1.574 53.517 52.037 -0.157 0.000 0.620 124 A CB -0.438 18.481 19.000 -0.134 0.000 0.819 124 A HN 0.468 nan 8.150 nan 0.000 0.442 125 E N 0.322 120.384 120.200 -0.229 0.000 2.153 125 E HA -0.099 4.253 4.350 0.003 0.000 0.194 125 E C 2.274 178.764 176.600 -0.183 0.000 0.988 125 E CA 1.223 57.481 56.400 -0.237 0.000 0.811 125 E CB -0.192 29.271 29.700 -0.396 0.000 0.746 125 E HN 0.579 nan 8.360 nan 0.000 0.466 126 S N 0.648 116.230 115.700 -0.198 0.000 2.383 126 S HA -0.129 4.343 4.470 0.003 0.000 0.227 126 S C 1.910 176.434 174.600 -0.127 0.000 1.026 126 S CA 0.569 58.694 58.200 -0.125 0.000 0.981 126 S CB -0.053 63.067 63.200 -0.132 0.000 0.818 126 S HN 0.128 nan 8.310 nan 0.000 0.472 127 I N 1.974 122.414 120.570 -0.216 0.000 2.202 127 I HA -0.088 4.084 4.170 0.003 0.000 0.242 127 I C 2.377 178.424 176.117 -0.116 0.000 1.091 127 I CA 1.139 62.260 61.300 -0.298 0.000 1.368 127 I CB -0.647 37.103 38.000 -0.417 0.000 1.058 127 I HN 0.149 nan 8.210 nan 0.000 0.410 128 R N -0.556 119.886 120.500 -0.096 0.000 2.096 128 R HA -0.233 4.109 4.340 0.003 0.000 0.240 128 R C 2.423 178.706 176.300 -0.028 0.000 1.139 128 R CA 2.016 58.084 56.100 -0.053 0.000 0.952 128 R CB -1.153 29.111 30.300 -0.058 0.000 0.854 128 R HN 0.378 nan 8.270 nan 0.000 0.436 129 C N -0.559 118.731 119.300 -0.018 0.000 2.432 129 C HA -0.149 4.313 4.460 0.003 0.000 0.277 129 C C 2.504 177.489 174.990 -0.009 0.000 1.249 129 C CA 0.451 59.465 59.018 -0.007 0.000 1.725 129 C CB -0.965 26.785 27.740 0.017 0.000 2.028 129 C HN 0.514 nan 8.230 nan 0.000 0.477 130 Y N 1.467 121.710 120.300 -0.095 0.000 2.181 130 Y HA -0.234 4.318 4.550 0.003 0.000 0.288 130 Y C 2.571 178.434 175.900 -0.062 0.000 1.146 130 Y CA 1.884 59.942 58.100 -0.071 0.000 1.164 130 Y CB -0.566 37.865 38.460 -0.049 0.000 0.982 130 Y HN 0.386 nan 8.280 nan 0.000 0.515 131 Q N -0.296 119.534 119.800 0.051 0.000 2.224 131 Q HA -0.176 4.166 4.340 0.003 0.000 0.203 131 Q C 2.507 178.438 176.000 -0.115 0.000 0.970 131 Q CA 1.608 57.405 55.803 -0.010 0.000 0.865 131 Q CB -0.234 28.535 28.738 0.050 0.000 0.922 131 Q HN 0.645 nan 8.270 nan 0.000 0.445 132 S N -0.817 114.819 115.700 -0.108 0.000 2.402 132 S HA -0.152 4.320 4.470 0.003 0.000 0.233 132 S C 1.686 176.186 174.600 -0.167 0.000 1.030 132 S CA 1.317 59.450 58.200 -0.111 0.000 1.003 132 S CB -0.405 62.742 63.200 -0.087 0.000 0.813 132 S HN 0.592 nan 8.310 nan 0.000 0.477 133 G N 0.769 109.410 108.800 -0.264 0.000 2.195 133 G HA2 -0.258 3.704 3.960 0.003 0.000 0.246 133 G HA3 -0.258 3.704 3.960 0.003 0.000 0.246 133 G C -0.068 174.646 174.900 -0.310 0.000 0.984 133 G CA 0.130 45.040 45.100 -0.317 0.000 0.633 133 G HN 0.975 nan 8.290 nan 0.000 0.525 134 Q N 0.777 120.404 119.800 -0.288 0.000 2.295 134 Q HA 0.648 4.990 4.340 0.003 0.000 0.259 134 Q C 0.142 175.833 176.000 -0.515 0.000 0.976 134 Q CA -0.308 55.260 55.803 -0.391 0.000 0.923 134 Q CB 0.900 29.445 28.738 -0.322 0.000 1.185 134 Q HN 0.635 nan 8.270 nan 0.000 0.410 135 R N 2.169 122.291 120.500 -0.630 0.000 2.888 135 R HA 0.672 5.014 4.340 0.003 0.000 0.266 135 R C -1.208 174.733 176.300 -0.599 0.000 1.020 135 R CA -0.829 54.966 56.100 -0.509 0.000 0.963 135 R CB 1.313 31.352 30.300 -0.434 0.000 1.197 135 R HN 0.551 nan 8.270 nan 0.000 0.481 136 Y N -0.172 120.206 120.300 0.130 0.000 2.553 136 Y HA 0.414 4.968 4.550 0.005 0.000 0.347 136 Y C -2.307 173.791 175.900 0.331 0.000 1.019 136 Y CA -2.670 55.556 58.100 0.210 0.000 1.032 136 Y CB 1.709 40.307 38.460 0.229 0.000 1.284 136 Y HN 0.455 nan 8.280 nan 0.000 0.466 137 P HA 0.197 nan 4.420 nan 0.000 0.274 137 P C 0.472 177.941 177.300 0.282 0.000 1.246 137 P CA -0.171 63.117 63.100 0.315 0.000 0.795 137 P CB 1.226 33.050 31.700 0.206 0.000 1.006 138 L N 0.027 121.365 121.223 0.191 0.000 2.156 138 L HA -0.101 4.241 4.340 0.003 0.000 0.208 138 L C 2.315 179.234 176.870 0.081 0.000 1.095 138 L CA 1.296 56.244 54.840 0.180 0.000 0.770 138 L CB -0.721 41.402 42.059 0.106 0.000 0.914 138 L HN 0.345 nan 8.230 nan 0.000 0.439 139 E N 0.055 120.291 120.200 0.060 0.000 2.265 139 E HA -0.245 4.107 4.350 0.003 0.000 0.196 139 E C 2.061 178.662 176.600 0.002 0.000 0.996 139 E CA 0.921 57.335 56.400 0.023 0.000 0.832 139 E CB -0.163 29.558 29.700 0.036 0.000 0.756 139 E HN 0.436 nan 8.360 nan 0.000 0.491 140 M N 0.669 120.276 119.600 0.012 0.000 2.358 140 M HA -0.157 4.325 4.480 0.003 0.000 0.264 140 M C 0.660 176.892 176.300 -0.112 0.000 1.064 140 M CA 1.095 56.380 55.300 -0.025 0.000 1.093 140 M CB 0.066 32.681 32.600 0.025 0.000 1.401 140 M HN 0.029 nan 8.290 nan 0.000 0.440 141 I N -2.375 118.088 120.570 -0.179 0.000 3.569 141 I HA 0.431 4.603 4.170 0.003 0.000 0.334 141 I C 0.434 176.457 176.117 -0.158 0.000 1.570 141 I CA -1.020 60.151 61.300 -0.215 0.000 1.082 141 I CB -0.921 36.827 38.000 -0.420 0.000 1.323 141 I HN -0.087 nan 8.210 nan 0.000 0.489 142 G N 1.507 110.251 108.800 -0.095 0.000 2.539 142 G HA2 0.322 4.284 3.960 0.003 0.000 0.258 142 G HA3 0.322 4.284 3.960 0.003 0.000 0.258 142 G C -0.174 174.688 174.900 -0.063 0.000 1.202 142 G CA -0.270 44.780 45.100 -0.084 0.000 0.851 142 G HN 0.587 nan 8.290 nan 0.000 0.556 143 D N -1.258 119.064 120.400 -0.129 0.000 2.362 143 D HA 0.197 4.839 4.640 0.003 0.000 0.238 143 D C -1.077 175.337 176.300 0.190 0.000 1.212 143 D CA 0.084 54.048 54.000 -0.061 0.000 0.902 143 D CB 1.352 41.912 40.800 -0.401 0.000 1.180 143 D HN 0.087 nan 8.370 nan 0.000 0.445 144 F N 0.468 120.498 119.950 0.134 0.000 2.585 144 F HA 0.193 4.723 4.527 0.006 0.000 0.319 144 F C -0.453 175.438 175.800 0.153 0.000 1.165 144 F CA -0.951 57.117 58.000 0.114 0.000 0.949 144 F CB 0.805 39.849 39.000 0.073 0.000 1.218 144 F HN 0.343 nan 8.300 nan 0.000 0.453 145 N N 3.626 122.016 118.700 -0.517 0.000 2.716 145 N HA -0.297 4.445 4.740 0.003 0.000 0.250 145 N C -0.606 174.847 175.510 -0.095 0.000 1.033 145 N CA 0.926 53.739 53.050 -0.394 0.000 0.727 145 N CB -0.939 37.212 38.487 -0.559 0.000 0.950 145 N HN 0.752 nan 8.380 nan 0.000 0.541 146 W N 1.511 122.712 121.300 -0.166 0.000 2.251 146 W HA 0.101 4.762 4.660 0.001 0.000 0.327 146 W C -1.273 175.138 176.519 -0.181 0.000 1.361 146 W CA -0.986 56.293 57.345 -0.111 0.000 1.234 146 W CB 0.670 30.117 29.460 -0.021 0.000 1.212 146 W HN 0.132 nan 8.180 nan 0.000 0.557 147 P HA -0.024 nan 4.420 nan 0.000 0.219 147 P C 0.038 176.983 177.300 -0.592 0.000 1.154 147 P CA 0.952 63.630 63.100 -0.703 0.000 0.826 147 P CB 0.100 31.134 31.700 -1.110 0.000 0.795 148 F N 1.060 120.803 119.950 -0.346 0.000 2.403 148 F HA 0.253 4.782 4.527 0.004 0.000 0.320 148 F C 1.657 177.557 175.800 0.166 0.000 1.176 148 F CA -0.764 57.198 58.000 -0.064 0.000 1.206 148 F CB -0.448 38.526 39.000 -0.044 0.000 1.235 148 F HN -0.253 nan 8.300 nan 0.000 0.565 149 T N -1.128 113.604 114.554 0.297 0.000 2.860 149 T HA 0.442 4.794 4.350 0.003 0.000 0.299 149 T C -0.140 174.684 174.700 0.207 0.000 1.045 149 T CA -0.634 61.585 62.100 0.199 0.000 1.071 149 T CB 1.562 70.496 68.868 0.110 0.000 0.985 149 T HN 0.660 nan 8.240 nan 0.000 0.537 150 K N 0.973 121.446 120.400 0.122 0.000 4.260 150 K HA 0.594 4.916 4.320 0.003 0.000 0.295 150 K C 1.222 177.832 176.600 0.016 0.000 1.029 150 K CA -0.500 55.820 56.287 0.056 0.000 1.752 150 K CB -0.270 32.234 32.500 0.007 0.000 3.226 150 K HN 0.709 nan 8.250 nan 0.000 0.891 151 G N 0.535 109.331 108.800 -0.006 0.000 2.510 151 G HA2 0.505 4.467 3.960 0.003 0.000 0.280 151 G HA3 0.505 4.467 3.960 0.003 0.000 0.280 151 G C -0.843 174.054 174.900 -0.006 0.000 1.386 151 G CA -0.359 44.732 45.100 -0.015 0.000 1.047 151 G HN 0.112 nan 8.290 nan 0.000 0.527 152 V N -0.277 119.632 119.914 -0.010 0.000 3.182 152 V HA 0.604 4.726 4.120 0.003 0.000 0.308 152 V C 0.355 176.445 176.094 -0.007 0.000 1.240 152 V CA 0.296 62.592 62.300 -0.006 0.000 1.063 152 V CB 1.670 33.488 31.823 -0.007 0.000 1.076 152 V HN 1.504 nan 8.190 nan 0.000 0.446 153 I N 0.000 120.567 120.570 -0.004 0.000 2.984 153 I HA 0.000 4.172 4.170 0.003 0.000 0.288 153 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 153 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 153 I HN 0.000 nan 8.210 nan 0.000 0.494