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 2uyz_1_A DATA FIRST_RESID 3 DATA SEQUENCE GIALSRLAQE RKAWRKDHPF GFVAVPTKNP DGTMNLMNWE CAIPGKKGTP DATA SEQUENCE WEGGLFKLRM LFKDDYPSSP PKCKFEPPLF HPNVYPSGTV SLSILEEDKD DATA SEQUENCE WRPAITIKQI LLGIQELLNE PNIQDPAQAE AYTIYCQNRV EYEKRVRAQA DATA SEQUENCE KKFAPS 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 3 G C 0.000 174.917 174.900 0.029 0.000 0.946 3 G CA 0.000 45.114 45.100 0.024 0.000 0.502 4 I N 0.777 121.364 120.570 0.028 0.000 2.202 4 I HA -0.104 4.071 4.170 0.009 0.000 0.242 4 I C 3.109 179.252 176.117 0.043 0.000 1.091 4 I CA 1.862 63.175 61.300 0.023 0.000 1.368 4 I CB -0.222 37.785 38.000 0.011 0.000 1.058 4 I HN 0.604 nan 8.210 nan 0.000 0.410 5 A N 0.947 123.815 122.820 0.080 0.000 1.877 5 A HA -0.155 4.170 4.320 0.009 0.000 0.216 5 A C 2.298 179.962 177.584 0.133 0.000 1.186 5 A CA 1.449 53.589 52.037 0.171 0.000 0.620 5 A CB -0.910 18.211 19.000 0.201 0.000 0.822 5 A HN 0.369 nan 8.150 nan 0.000 0.443 6 L N -0.811 120.458 121.223 0.076 0.000 2.093 6 L HA -0.141 4.205 4.340 0.009 0.000 0.208 6 L C 2.912 179.813 176.870 0.051 0.000 1.085 6 L CA 1.345 56.215 54.840 0.050 0.000 0.755 6 L CB -0.436 41.643 42.059 0.034 0.000 0.904 6 L HN 0.503 nan 8.230 nan 0.000 0.435 7 S N 0.070 115.798 115.700 0.048 0.000 2.353 7 S HA -0.259 4.216 4.470 0.009 0.000 0.222 7 S C 2.175 176.809 174.600 0.056 0.000 1.035 7 S CA 1.735 59.960 58.200 0.042 0.000 1.025 7 S CB -0.114 63.103 63.200 0.029 0.000 0.902 7 S HN 0.291 nan 8.310 nan 0.000 0.440 8 R N 0.971 121.512 120.500 0.067 0.000 2.081 8 R HA 0.092 4.438 4.340 0.009 0.000 0.235 8 R C 2.176 178.554 176.300 0.130 0.000 1.131 8 R CA 1.628 57.780 56.100 0.088 0.000 0.960 8 R CB -0.961 29.374 30.300 0.058 0.000 0.856 8 R HN 0.514 nan 8.270 nan 0.000 0.436 9 L N -0.239 121.055 121.223 0.118 0.000 2.093 9 L HA -0.023 4.323 4.340 0.009 0.000 0.208 9 L C 2.472 179.429 176.870 0.145 0.000 1.085 9 L CA 1.223 56.095 54.840 0.053 0.000 0.755 9 L CB -0.566 41.447 42.059 -0.076 0.000 0.904 9 L HN 0.333 nan 8.230 nan 0.000 0.435 10 A N -0.419 122.462 122.820 0.100 0.000 1.933 10 A HA -0.246 4.079 4.320 0.009 0.000 0.218 10 A C 2.218 179.867 177.584 0.109 0.000 1.175 10 A CA 1.493 53.584 52.037 0.090 0.000 0.628 10 A CB -0.401 18.631 19.000 0.052 0.000 0.814 10 A HN 0.455 nan 8.150 nan 0.000 0.444 11 Q N -0.538 119.321 119.800 0.099 0.000 2.050 11 Q HA -0.172 4.173 4.340 0.009 0.000 0.202 11 Q C 2.012 178.095 176.000 0.138 0.000 0.980 11 Q CA 1.489 57.351 55.803 0.099 0.000 0.840 11 Q CB -0.167 28.616 28.738 0.074 0.000 0.898 11 Q HN 0.610 nan 8.270 nan 0.000 0.424 12 E N 0.511 120.805 120.200 0.157 0.000 2.077 12 E HA -0.201 4.154 4.350 0.009 0.000 0.193 12 E C 1.935 178.729 176.600 0.323 0.000 0.989 12 E CA 0.847 57.359 56.400 0.188 0.000 0.800 12 E CB -0.170 29.578 29.700 0.080 0.000 0.746 12 E HN 0.280 nan 8.360 nan 0.000 0.452 13 R N 0.927 121.659 120.500 0.386 0.000 2.073 13 R HA -0.115 4.231 4.340 0.009 0.000 0.234 13 R C 2.110 178.594 176.300 0.307 0.000 1.134 13 R CA 1.115 57.471 56.100 0.426 0.000 0.952 13 R CB 0.135 30.559 30.300 0.206 0.000 0.850 13 R HN -0.062 nan 8.270 nan 0.000 0.433 14 K N 0.250 120.773 120.400 0.205 0.000 2.057 14 K HA -0.074 4.252 4.320 0.009 0.000 0.207 14 K C 2.021 178.724 176.600 0.172 0.000 1.049 14 K CA 1.310 57.690 56.287 0.155 0.000 0.931 14 K CB -0.354 32.208 32.500 0.102 0.000 0.714 14 K HN 0.239 nan 8.250 nan 0.000 0.440 15 A N 1.506 124.440 122.820 0.189 0.000 1.877 15 A HA -0.184 4.141 4.320 0.009 0.000 0.216 15 A C 2.039 179.750 177.584 0.211 0.000 1.186 15 A CA 1.257 53.394 52.037 0.166 0.000 0.620 15 A CB -0.950 18.142 19.000 0.153 0.000 0.822 15 A HN 0.576 nan 8.150 nan 0.000 0.443 16 W N 0.830 122.216 121.300 0.143 0.000 2.358 16 W HA -0.162 4.502 4.660 0.007 0.000 0.303 16 W C 2.050 178.714 176.519 0.243 0.000 1.208 16 W CA 1.855 59.313 57.345 0.188 0.000 1.274 16 W CB -0.257 29.332 29.460 0.216 0.000 1.138 16 W HN 0.243 nan 8.180 nan 0.000 0.515 17 R N 0.954 121.644 120.500 0.317 0.000 2.120 17 R HA -0.163 4.182 4.340 0.009 0.000 0.234 17 R C 2.021 178.358 176.300 0.061 0.000 1.123 17 R CA 1.980 58.205 56.100 0.209 0.000 0.975 17 R CB -0.587 29.831 30.300 0.197 0.000 0.866 17 R HN 0.442 nan 8.270 nan 0.000 0.446 18 K N -0.248 120.170 120.400 0.031 0.000 2.367 18 K HA 0.093 4.418 4.320 0.009 0.000 0.194 18 K C -0.573 175.974 176.600 -0.088 0.000 1.027 18 K CA 0.159 56.433 56.287 -0.022 0.000 1.075 18 K CB 0.584 33.087 32.500 0.006 0.000 0.845 18 K HN -0.174 nan 8.250 nan 0.000 0.529 19 D N 0.896 121.210 120.400 -0.143 0.000 2.521 19 D HA 0.114 4.759 4.640 0.009 0.000 0.195 19 D C -1.674 174.438 176.300 -0.313 0.000 1.286 19 D CA -0.529 53.343 54.000 -0.213 0.000 0.854 19 D CB 0.760 41.490 40.800 -0.117 0.000 1.723 19 D HN 0.389 nan 8.370 nan 0.000 0.550 20 H N 0.975 119.755 119.070 -0.484 0.000 3.037 20 H HA 0.629 5.189 4.556 0.007 0.000 0.355 20 H C -2.960 172.082 175.328 -0.477 0.000 1.263 20 H CA -1.961 53.607 56.048 -0.800 0.000 1.129 20 H CB 1.315 29.889 29.762 -1.980 0.000 1.861 20 H HN 0.080 nan 8.280 nan 0.000 0.546 21 P HA 0.026 nan 4.420 nan 0.000 0.269 21 P C -0.315 177.148 177.300 0.273 0.000 1.209 21 P CA -0.075 62.989 63.100 -0.060 0.000 0.776 21 P CB 0.487 31.952 31.700 -0.392 0.000 0.876 22 F N 1.879 121.934 119.950 0.176 0.000 2.538 22 F HA 0.342 4.872 4.527 0.005 0.000 0.371 22 F C 1.516 177.552 175.800 0.392 0.000 1.087 22 F CA 1.726 59.857 58.000 0.218 0.000 1.250 22 F CB -0.001 39.069 39.000 0.116 0.000 1.110 22 F HN 0.708 nan 8.300 nan 0.000 0.570 23 G N 3.977 112.564 108.800 -0.356 0.000 2.176 23 G HA2 -0.299 3.667 3.960 0.009 0.000 0.253 23 G HA3 -0.299 3.667 3.960 0.009 0.000 0.253 23 G C -0.090 174.826 174.900 0.027 0.000 0.979 23 G CA -0.106 44.855 45.100 -0.233 0.000 0.641 23 G HN 0.549 nan 8.290 nan 0.000 0.530 24 F N -0.053 119.959 119.950 0.103 0.000 2.378 24 F HA 0.716 5.248 4.527 0.009 0.000 0.325 24 F C 0.687 176.598 175.800 0.186 0.000 1.097 24 F CA -0.936 57.182 58.000 0.196 0.000 1.079 24 F CB 1.868 41.088 39.000 0.367 0.000 1.240 24 F HN 0.008 nan 8.300 nan 0.000 0.519 25 V N 1.004 121.131 119.914 0.354 0.000 2.709 25 V HA 0.840 4.965 4.120 0.009 0.000 0.308 25 V C -0.907 175.233 176.094 0.076 0.000 1.062 25 V CA -1.022 61.413 62.300 0.225 0.000 0.901 25 V CB 1.606 33.496 31.823 0.111 0.000 1.003 25 V HN 0.891 nan 8.190 nan 0.000 0.425 26 A N 3.975 126.747 122.820 -0.079 0.000 2.547 26 A HA 0.810 5.135 4.320 0.009 0.000 0.279 26 A C -1.400 176.126 177.584 -0.096 0.000 1.088 26 A CA -0.391 51.457 52.037 -0.314 0.000 0.796 26 A CB 1.501 19.785 19.000 -1.193 0.000 1.308 26 A HN 0.763 nan 8.150 nan 0.000 0.415 27 V N 3.646 123.544 119.914 -0.026 0.000 2.569 27 V HA 0.442 4.567 4.120 0.009 0.000 0.301 27 V C -2.604 173.231 176.094 -0.433 0.000 1.044 27 V CA -1.840 60.327 62.300 -0.223 0.000 0.874 27 V CB 2.100 33.861 31.823 -0.104 0.000 1.002 27 V HN 0.728 nan 8.190 nan 0.000 0.424 28 P HA 0.148 nan 4.420 nan 0.000 0.266 28 P C 0.398 177.467 177.300 -0.387 0.000 1.195 28 P CA 0.218 62.775 63.100 -0.905 0.000 0.768 28 P CB 0.311 31.433 31.700 -0.965 0.000 0.838 29 T N 0.652 115.059 114.554 -0.244 0.000 2.698 29 T HA 0.282 4.637 4.350 0.009 0.000 0.295 29 T C 0.168 174.790 174.700 -0.130 0.000 1.007 29 T CA -0.529 61.492 62.100 -0.132 0.000 0.980 29 T CB 0.349 69.177 68.868 -0.068 0.000 1.036 29 T HN 0.140 nan 8.240 nan 0.000 0.526 30 K N 1.496 121.846 120.400 -0.084 0.000 2.208 30 K HA 0.455 4.781 4.320 0.009 0.000 0.247 30 K C -0.204 176.366 176.600 -0.049 0.000 0.953 30 K CA -0.892 55.352 56.287 -0.071 0.000 0.837 30 K CB 1.168 33.633 32.500 -0.057 0.000 1.131 30 K HN 0.569 nan 8.250 nan 0.000 0.431 31 N N 1.783 120.456 118.700 -0.044 0.000 2.445 31 N HA 0.178 4.923 4.740 0.009 0.000 0.264 31 N C -1.665 173.830 175.510 -0.025 0.000 1.227 31 N CA -1.465 51.567 53.050 -0.030 0.000 0.963 31 N CB 0.298 38.769 38.487 -0.027 0.000 1.188 31 N HN 0.165 nan 8.380 nan 0.000 0.491 32 P HA -0.193 nan 4.420 nan 0.000 0.218 32 P C 0.527 177.818 177.300 -0.015 0.000 1.152 32 P CA 1.510 64.601 63.100 -0.015 0.000 0.857 32 P CB 0.094 31.787 31.700 -0.011 0.000 0.787 33 D N -2.032 118.359 120.400 -0.016 0.000 2.349 33 D HA 0.057 4.702 4.640 0.009 0.000 0.224 33 D C 1.460 177.749 176.300 -0.018 0.000 1.029 33 D CA 0.820 54.811 54.000 -0.015 0.000 0.879 33 D CB -0.777 40.015 40.800 -0.013 0.000 0.906 33 D HN 0.306 nan 8.370 nan 0.000 0.528 34 G N -0.040 108.746 108.800 -0.023 0.000 2.194 34 G HA2 -0.272 3.693 3.960 0.009 0.000 0.236 34 G HA3 -0.272 3.693 3.960 0.009 0.000 0.236 34 G C 0.566 175.445 174.900 -0.035 0.000 0.987 34 G CA 0.447 45.531 45.100 -0.027 0.000 0.635 34 G HN 0.788 nan 8.290 nan 0.000 0.520 35 T N -0.707 113.826 114.554 -0.035 0.000 2.788 35 T HA 0.649 5.004 4.350 0.009 0.000 0.287 35 T C 0.903 175.567 174.700 -0.061 0.000 1.007 35 T CA -0.295 61.780 62.100 -0.042 0.000 1.005 35 T CB 1.044 69.893 68.868 -0.033 0.000 1.012 35 T HN 0.306 nan 8.240 nan 0.000 0.530 36 M N 2.480 122.033 119.600 -0.078 0.000 2.235 36 M HA 0.224 4.710 4.480 0.009 0.000 0.351 36 M C 0.441 176.680 176.300 -0.103 0.000 1.178 36 M CA -0.507 54.721 55.300 -0.119 0.000 1.143 36 M CB 0.389 32.891 32.600 -0.163 0.000 1.530 36 M HN 0.645 nan 8.290 nan 0.000 0.461 37 N N 3.421 122.053 118.700 -0.115 0.000 2.645 37 N HA 0.209 4.955 4.740 0.009 0.000 0.233 37 N C 0.175 175.628 175.510 -0.094 0.000 1.058 37 N CA -0.023 52.982 53.050 -0.074 0.000 0.942 37 N CB 0.296 38.756 38.487 -0.044 0.000 1.210 37 N HN 0.717 nan 8.380 nan 0.000 0.512 38 L N 1.670 122.858 121.223 -0.059 0.000 2.551 38 L HA 0.000 4.346 4.340 0.009 0.000 0.228 38 L C 1.420 178.422 176.870 0.220 0.000 1.153 38 L CA 0.559 55.406 54.840 0.011 0.000 0.851 38 L CB -0.135 41.940 42.059 0.026 0.000 0.959 38 L HN 0.510 nan 8.230 nan 0.000 0.451 39 M N -1.029 118.671 119.600 0.167 0.000 2.561 39 M HA 0.117 4.602 4.480 0.009 0.000 0.238 39 M C 0.223 176.737 176.300 0.357 0.000 1.131 39 M CA 0.503 55.951 55.300 0.246 0.000 1.046 39 M CB -0.857 31.822 32.600 0.132 0.000 1.532 39 M HN 0.107 nan 8.290 nan 0.000 0.497 40 N N 0.135 119.048 118.700 0.354 0.000 2.571 40 N HA 0.160 4.905 4.740 0.009 0.000 0.286 40 N C -2.442 173.238 175.510 0.284 0.000 1.138 40 N CA -0.101 53.100 53.050 0.252 0.000 0.859 40 N CB 0.970 39.511 38.487 0.090 0.000 1.414 40 N HN -0.081 nan 8.380 nan 0.000 0.529 41 W N 1.429 122.718 121.300 -0.019 0.000 2.606 41 W HA 0.481 5.146 4.660 0.008 0.000 0.332 41 W C 0.272 176.731 176.519 -0.100 0.000 1.052 41 W CA -0.603 56.706 57.345 -0.060 0.000 1.223 41 W CB 1.006 30.430 29.460 -0.060 0.000 1.383 41 W HN 0.258 nan 8.180 nan 0.000 0.524 42 E N 2.003 122.267 120.200 0.106 0.000 2.115 42 E HA 0.463 4.819 4.350 0.009 0.000 0.282 42 E C -0.725 175.892 176.600 0.028 0.000 0.987 42 E CA -0.274 56.146 56.400 0.034 0.000 0.797 42 E CB 0.761 30.462 29.700 0.002 0.000 1.086 42 E HN 0.269 nan 8.360 nan 0.000 0.397 43 C N 2.285 121.582 119.300 -0.005 0.000 2.771 43 C HA 0.945 5.410 4.460 0.009 0.000 0.333 43 C C -0.272 174.717 174.990 -0.001 0.000 1.267 43 C CA -0.606 58.398 59.018 -0.023 0.000 1.721 43 C CB 1.336 29.026 27.740 -0.083 0.000 2.222 43 C HN 0.804 nan 8.230 nan 0.000 0.485 44 A N 0.967 123.806 122.820 0.032 0.000 2.488 44 A HA 0.852 5.177 4.320 0.009 0.000 0.298 44 A C -1.407 176.181 177.584 0.007 0.000 1.044 44 A CA -0.277 51.780 52.037 0.033 0.000 0.693 44 A CB 0.723 19.729 19.000 0.011 0.000 1.272 44 A HN 0.768 nan 8.150 nan 0.000 0.402 45 I N 3.618 124.184 120.570 -0.007 0.000 2.406 45 I HA 0.413 4.589 4.170 0.009 0.000 0.290 45 I C -2.324 173.694 176.117 -0.164 0.000 0.999 45 I CA -2.236 58.930 61.300 -0.223 0.000 1.124 45 I CB 2.751 40.788 38.000 0.061 0.000 1.289 45 I HN 0.430 nan 8.210 nan 0.000 0.441 46 P HA 0.168 nan 4.420 nan 0.000 0.284 46 P C 0.015 177.362 177.300 0.079 0.000 1.253 46 P CA -0.158 62.854 63.100 -0.147 0.000 0.800 46 P CB 1.105 32.697 31.700 -0.179 0.000 0.961 47 G N 3.003 111.989 108.800 0.309 0.000 2.491 47 G HA2 0.066 4.031 3.960 0.009 0.000 0.238 47 G HA3 0.066 4.031 3.960 0.009 0.000 0.238 47 G C -0.133 174.930 174.900 0.273 0.000 1.277 47 G CA -0.479 44.892 45.100 0.452 0.000 0.851 47 G HN 0.399 nan 8.290 nan 0.000 0.573 48 K N 1.581 122.131 120.400 0.251 0.000 2.350 48 K HA 0.109 4.434 4.320 0.009 0.000 0.279 48 K C 0.220 176.946 176.600 0.210 0.000 1.027 48 K CA -0.441 55.969 56.287 0.206 0.000 0.969 48 K CB 0.703 33.306 32.500 0.172 0.000 0.954 48 K HN 0.284 nan 8.250 nan 0.000 0.474 49 K N 0.721 121.223 120.400 0.171 0.000 2.436 49 K HA 0.018 4.343 4.320 0.009 0.000 0.275 49 K C 1.088 177.769 176.600 0.135 0.000 0.999 49 K CA 0.581 56.954 56.287 0.144 0.000 0.980 49 K CB 0.383 32.952 32.500 0.115 0.000 0.919 49 K HN 0.951 nan 8.250 nan 0.000 0.484 50 G N 0.993 109.866 108.800 0.123 0.000 2.159 50 G HA2 -0.286 3.680 3.960 0.009 0.000 0.256 50 G HA3 -0.286 3.680 3.960 0.009 0.000 0.256 50 G C 0.283 175.266 174.900 0.139 0.000 0.977 50 G CA 0.902 46.069 45.100 0.112 0.000 0.652 50 G HN 0.875 nan 8.290 nan 0.000 0.531 51 T N -3.498 111.167 114.554 0.185 0.000 2.926 51 T HA 0.765 5.121 4.350 0.009 0.000 0.289 51 T C -1.511 173.323 174.700 0.223 0.000 1.054 51 T CA -1.057 61.190 62.100 0.244 0.000 1.015 51 T CB 2.998 72.083 68.868 0.361 0.000 1.167 51 T HN -0.116 nan 8.240 nan 0.000 0.526 52 P HA 0.036 nan 4.420 nan 0.000 0.228 52 P C 0.383 177.628 177.300 -0.091 0.000 1.151 52 P CA 0.699 63.802 63.100 0.005 0.000 0.770 52 P CB -0.205 31.443 31.700 -0.086 0.000 0.786 53 W N 1.548 122.937 121.300 0.148 0.000 2.905 53 W HA 0.049 4.713 4.660 0.007 0.000 0.251 53 W C 1.015 177.681 176.519 0.246 0.000 1.305 53 W CA -0.151 57.327 57.345 0.221 0.000 1.465 53 W CB -0.650 28.926 29.460 0.193 0.000 1.122 53 W HN 0.042 nan 8.180 nan 0.000 0.659 54 E N 0.406 120.800 120.200 0.323 0.000 2.452 54 E HA 0.249 4.604 4.350 0.009 0.000 0.261 54 E C 1.338 178.037 176.600 0.165 0.000 0.987 54 E CA 0.821 57.358 56.400 0.230 0.000 0.926 54 E CB 0.472 30.271 29.700 0.165 0.000 0.934 54 E HN 0.197 nan 8.360 nan 0.000 0.452 55 G N 2.328 111.205 108.800 0.127 0.000 2.241 55 G HA2 -0.256 3.709 3.960 0.009 0.000 0.244 55 G HA3 -0.256 3.709 3.960 0.009 0.000 0.244 55 G C 0.498 175.395 174.900 -0.005 0.000 0.998 55 G CA -0.152 44.985 45.100 0.062 0.000 0.621 55 G HN 0.990 nan 8.290 nan 0.000 0.519 56 G N -0.406 108.382 108.800 -0.020 0.000 2.476 56 G HA2 0.655 4.621 3.960 0.009 0.000 0.269 56 G HA3 0.655 4.621 3.960 0.009 0.000 0.269 56 G C -0.731 173.779 174.900 -0.650 0.000 1.195 56 G CA -0.081 44.779 45.100 -0.400 0.000 0.843 56 G HN 1.074 nan 8.290 nan 0.000 0.545 57 L N 1.445 122.227 121.223 -0.736 0.000 2.372 57 L HA 0.650 4.996 4.340 0.009 0.000 0.273 57 L C -1.530 174.999 176.870 -0.567 0.000 0.989 57 L CA -0.924 53.612 54.840 -0.507 0.000 0.841 57 L CB 1.045 42.981 42.059 -0.206 0.000 1.225 57 L HN 0.344 nan 8.230 nan 0.000 0.414 58 F N 4.018 123.978 119.950 0.016 0.000 2.388 58 F HA 0.509 5.044 4.527 0.013 0.000 0.358 58 F C 0.454 176.297 175.800 0.072 0.000 1.122 58 F CA -0.692 57.291 58.000 -0.029 0.000 1.056 58 F CB 1.115 40.113 39.000 -0.002 0.000 1.155 58 F HN 0.264 nan 8.300 nan 0.000 0.461 59 K N 5.190 125.660 120.400 0.116 0.000 2.249 59 K HA 0.697 5.022 4.320 0.009 0.000 0.280 59 K C -0.679 175.989 176.600 0.113 0.000 1.033 59 K CA -0.539 55.796 56.287 0.080 0.000 0.946 59 K CB 1.234 33.743 32.500 0.014 0.000 1.005 59 K HN 0.695 nan 8.250 nan 0.000 0.469 60 L N -0.469 120.734 121.223 -0.033 0.000 2.466 60 L HA 0.611 4.956 4.340 0.009 0.000 0.258 60 L C -1.021 175.750 176.870 -0.166 0.000 0.973 60 L CA -1.236 53.484 54.840 -0.200 0.000 0.826 60 L CB 2.032 43.702 42.059 -0.647 0.000 1.372 60 L HN 0.477 nan 8.230 nan 0.000 0.409 61 R N 2.438 122.839 120.500 -0.165 0.000 2.368 61 R HA 0.658 5.003 4.340 0.009 0.000 0.302 61 R C -1.122 175.052 176.300 -0.210 0.000 1.002 61 R CA -0.621 55.403 56.100 -0.127 0.000 0.929 61 R CB 1.607 31.857 30.300 -0.084 0.000 1.073 61 R HN 0.912 nan 8.270 nan 0.000 0.464 62 M N 5.924 125.402 119.600 -0.203 0.000 2.114 62 M HA 0.362 4.847 4.480 0.009 0.000 0.332 62 M C -1.712 174.333 176.300 -0.424 0.000 1.014 62 M CA -0.587 54.467 55.300 -0.410 0.000 0.956 62 M CB 1.047 33.350 32.600 -0.496 0.000 1.551 62 M HN 0.476 nan 8.290 nan 0.000 0.427 63 L N 5.649 126.550 121.223 -0.536 0.000 2.325 63 L HA 0.565 4.910 4.340 0.009 0.000 0.281 63 L C -1.357 175.182 176.870 -0.553 0.000 1.004 63 L CA -0.493 54.132 54.840 -0.359 0.000 0.823 63 L CB 1.427 43.361 42.059 -0.208 0.000 1.236 63 L HN 0.605 nan 8.230 nan 0.000 0.415 64 F N 1.987 121.815 119.950 -0.203 0.000 2.422 64 F HA 0.472 5.004 4.527 0.008 0.000 0.333 64 F C 0.579 176.305 175.800 -0.124 0.000 1.095 64 F CA -0.687 57.162 58.000 -0.251 0.000 1.038 64 F CB 1.343 40.104 39.000 -0.398 0.000 1.156 64 F HN 0.293 nan 8.300 nan 0.000 0.483 65 K N 1.183 121.628 120.400 0.076 0.000 2.090 65 K HA 0.144 4.470 4.320 0.009 0.000 0.250 65 K C 0.051 176.725 176.600 0.124 0.000 1.004 65 K CA -0.693 55.632 56.287 0.063 0.000 0.919 65 K CB 0.798 33.309 32.500 0.019 0.000 1.045 65 K HN 0.521 nan 8.250 nan 0.000 0.471 66 D N 1.330 121.780 120.400 0.083 0.000 2.263 66 D HA -0.141 4.504 4.640 0.009 0.000 0.208 66 D C 0.915 177.275 176.300 0.099 0.000 0.971 66 D CA 1.235 55.287 54.000 0.087 0.000 0.867 66 D CB -0.007 40.825 40.800 0.053 0.000 0.929 66 D HN 0.549 nan 8.370 nan 0.000 0.492 67 D N -0.791 119.665 120.400 0.094 0.000 2.325 67 D HA -0.132 4.513 4.640 0.009 0.000 0.225 67 D C 0.461 176.836 176.300 0.126 0.000 1.096 67 D CA -0.595 53.456 54.000 0.085 0.000 0.844 67 D CB -1.035 39.796 40.800 0.051 0.000 0.925 67 D HN 0.169 nan 8.370 nan 0.000 0.513 68 Y N 2.684 123.017 120.300 0.055 0.000 2.712 68 Y HA 0.117 4.672 4.550 0.009 0.000 0.333 68 Y C -1.607 174.352 175.900 0.099 0.000 1.225 68 Y CA -1.264 56.894 58.100 0.096 0.000 1.499 68 Y CB 0.926 39.472 38.460 0.143 0.000 1.288 68 Y HN -0.113 nan 8.280 nan 0.000 0.575 69 P HA 0.033 nan 4.420 nan 0.000 0.258 69 P C 0.907 178.286 177.300 0.131 0.000 1.416 69 P CA 0.437 63.205 63.100 -0.554 0.000 0.927 69 P CB 0.563 31.830 31.700 -0.720 0.000 1.444 70 S N 0.609 116.367 115.700 0.096 0.000 2.370 70 S HA -0.069 4.406 4.470 0.009 0.000 0.226 70 S C 1.098 175.853 174.600 0.259 0.000 1.033 70 S CA 1.325 59.628 58.200 0.172 0.000 1.011 70 S CB -0.474 62.776 63.200 0.083 0.000 0.852 70 S HN 0.449 nan 8.310 nan 0.000 0.457 71 S N 1.580 117.331 115.700 0.085 0.000 2.608 71 S HA 0.673 5.148 4.470 0.009 0.000 0.291 71 S C -2.890 171.310 174.600 -0.668 0.000 1.146 71 S CA -1.673 56.404 58.200 -0.206 0.000 1.043 71 S CB 1.690 64.819 63.200 -0.117 0.000 1.037 71 S HN 0.245 nan 8.310 nan 0.000 0.520 72 P HA 0.393 nan 4.420 nan 0.000 0.276 72 P C -2.659 174.199 177.300 -0.737 0.000 1.244 72 P CA -1.710 60.414 63.100 -1.627 0.000 0.801 72 P CB -0.484 30.475 31.700 -1.235 0.000 1.006 73 P HA 0.145 nan 4.420 nan 0.000 0.274 73 P C -0.364 176.608 177.300 -0.547 0.000 1.237 73 P CA -0.184 62.450 63.100 -0.777 0.000 0.793 73 P CB 0.720 31.632 31.700 -1.313 0.000 0.977 74 K N 1.236 121.357 120.400 -0.465 0.000 2.276 74 K HA 0.299 4.625 4.320 0.009 0.000 0.283 74 K C -1.292 175.090 176.600 -0.362 0.000 1.044 74 K CA -0.405 55.681 56.287 -0.336 0.000 0.944 74 K CB 0.157 32.507 32.500 -0.250 0.000 1.012 74 K HN 0.456 nan 8.250 nan 0.000 0.472 75 C N 4.603 123.721 119.300 -0.302 0.000 2.319 75 C HA 0.421 4.886 4.460 0.009 0.000 0.323 75 C C -0.614 174.202 174.990 -0.290 0.000 1.277 75 C CA -0.805 58.013 59.018 -0.333 0.000 1.517 75 C CB 0.329 27.864 27.740 -0.341 0.000 2.206 75 C HN 0.847 nan 8.230 nan 0.000 0.486 76 K N 3.371 123.596 120.400 -0.293 0.000 2.545 76 K HA 0.508 4.833 4.320 0.009 0.000 0.252 76 K C -1.132 175.352 176.600 -0.193 0.000 0.948 76 K CA -0.393 55.785 56.287 -0.180 0.000 0.827 76 K CB 0.642 33.080 32.500 -0.104 0.000 1.128 76 K HN 0.498 nan 8.250 nan 0.000 0.429 77 F N 2.667 122.588 119.950 -0.047 0.000 2.529 77 F HA 0.090 4.622 4.527 0.008 0.000 0.365 77 F C 0.474 176.255 175.800 -0.032 0.000 1.102 77 F CA 0.577 58.550 58.000 -0.046 0.000 1.271 77 F CB 0.744 39.716 39.000 -0.046 0.000 1.120 77 F HN 0.441 nan 8.300 nan 0.000 0.579 78 E N 5.320 125.608 120.200 0.146 0.000 2.279 78 E HA 0.254 4.609 4.350 0.009 0.000 0.252 78 E C -2.449 174.181 176.600 0.050 0.000 0.894 78 E CA -2.027 54.422 56.400 0.081 0.000 0.785 78 E CB 1.718 31.442 29.700 0.041 0.000 1.237 78 E HN 0.244 nan 8.360 nan 0.000 0.418 79 P HA 0.216 nan 4.420 nan 0.000 0.274 79 P C -2.631 174.741 177.300 0.121 0.000 1.256 79 P CA -1.767 61.399 63.100 0.110 0.000 0.795 79 P CB -0.177 31.631 31.700 0.180 0.000 1.038 80 P HA 0.113 nan 4.420 nan 0.000 0.266 80 P C -0.370 177.006 177.300 0.127 0.000 1.195 80 P CA 0.682 63.871 63.100 0.148 0.000 0.768 80 P CB 0.251 32.034 31.700 0.138 0.000 0.838 81 L N 3.013 124.276 121.223 0.067 0.000 2.325 81 L HA 0.430 4.776 4.340 0.009 0.000 0.278 81 L C 0.296 177.238 176.870 0.119 0.000 1.023 81 L CA -1.021 53.817 54.840 -0.004 0.000 0.811 81 L CB 0.886 42.694 42.059 -0.418 0.000 1.249 81 L HN 0.312 nan 8.230 nan 0.000 0.431 82 F N 4.269 124.242 119.950 0.038 0.000 2.466 82 F HA 0.260 4.792 4.527 0.009 0.000 0.363 82 F C -0.102 175.800 175.800 0.170 0.000 1.109 82 F CA 0.400 58.439 58.000 0.065 0.000 1.161 82 F CB -0.202 38.794 39.000 -0.006 0.000 1.117 82 F HN 0.371 nan 8.300 nan 0.000 0.539 83 H N 7.203 126.105 119.070 -0.281 0.000 3.139 83 H HA 0.188 4.749 4.556 0.009 0.000 0.325 83 H C -2.633 172.572 175.328 -0.205 0.000 1.146 83 H CA -1.281 54.690 56.048 -0.130 0.000 1.351 83 H CB 2.349 32.080 29.762 -0.052 0.000 2.005 83 H HN 0.224 nan 8.280 nan 0.000 0.517 84 P HA -0.040 nan 4.420 nan 0.000 0.219 84 P C 0.064 177.284 177.300 -0.133 0.000 1.146 84 P CA 1.435 64.374 63.100 -0.268 0.000 0.808 84 P CB 0.269 31.744 31.700 -0.374 0.000 0.779 85 N N -1.747 117.023 118.700 0.117 0.000 2.238 85 N HA 0.130 4.875 4.740 0.009 0.000 0.222 85 N C -0.902 174.551 175.510 -0.095 0.000 1.133 85 N CA -0.120 52.916 53.050 -0.024 0.000 0.854 85 N CB 0.583 39.093 38.487 0.038 0.000 1.041 85 N HN -0.101 nan 8.380 nan 0.000 0.510 86 V N 1.686 121.578 119.914 -0.037 0.000 2.384 86 V HA 0.276 4.401 4.120 0.009 0.000 0.287 86 V C -0.298 175.751 176.094 -0.074 0.000 1.020 86 V CA -0.930 61.356 62.300 -0.024 0.000 0.850 86 V CB 0.234 32.101 31.823 0.073 0.000 0.987 86 V HN 0.141 nan 8.190 nan 0.000 0.436 87 Y N 5.788 126.113 120.300 0.041 0.000 2.459 87 Y HA 0.115 4.670 4.550 0.009 0.000 0.349 87 Y C -1.013 174.914 175.900 0.045 0.000 1.266 87 Y CA -1.040 57.076 58.100 0.027 0.000 1.483 87 Y CB 0.027 38.492 38.460 0.008 0.000 1.362 87 Y HN 0.467 nan 8.280 nan 0.000 0.628 88 P HA -0.215 nan 4.420 nan 0.000 0.218 88 P C 1.362 178.743 177.300 0.135 0.000 1.146 88 P CA 2.289 65.478 63.100 0.149 0.000 0.813 88 P CB 0.009 31.785 31.700 0.126 0.000 0.778 89 S N -2.026 113.758 115.700 0.140 0.000 2.447 89 S HA 0.052 4.527 4.470 0.009 0.000 0.233 89 S C 1.845 176.508 174.600 0.105 0.000 1.006 89 S CA 1.142 59.397 58.200 0.092 0.000 0.957 89 S CB -1.266 61.961 63.200 0.045 0.000 0.773 89 S HN 0.309 nan 8.310 nan 0.000 0.507 90 G N 0.028 108.919 108.800 0.151 0.000 2.213 90 G HA2 -0.211 3.755 3.960 0.009 0.000 0.226 90 G HA3 -0.211 3.755 3.960 0.009 0.000 0.226 90 G C 0.207 175.210 174.900 0.171 0.000 0.992 90 G CA 0.040 45.245 45.100 0.174 0.000 0.632 90 G HN 0.629 nan 8.290 nan 0.000 0.511 91 T N 1.668 116.313 114.554 0.151 0.000 2.916 91 T HA 0.441 4.797 4.350 0.009 0.000 0.303 91 T C 0.698 175.515 174.700 0.195 0.000 1.025 91 T CA 0.143 62.313 62.100 0.116 0.000 1.142 91 T CB 2.076 70.984 68.868 0.067 0.000 0.947 91 T HN 0.467 nan 8.240 nan 0.000 0.544 92 V N 3.452 123.408 119.914 0.069 0.000 2.498 92 V HA 0.300 4.425 4.120 0.009 0.000 0.279 92 V C 0.602 176.731 176.094 0.060 0.000 1.048 92 V CA -0.439 61.887 62.300 0.044 0.000 0.967 92 V CB 1.622 33.407 31.823 -0.064 0.000 0.988 92 V HN 0.920 nan 8.190 nan 0.000 0.473 93 S N 5.217 120.926 115.700 0.016 0.000 2.422 93 S HA 0.733 5.208 4.470 0.009 0.000 0.298 93 S C -0.970 173.616 174.600 -0.022 0.000 1.118 93 S CA -0.441 57.772 58.200 0.022 0.000 1.083 93 S CB 0.266 63.412 63.200 -0.090 0.000 0.971 93 S HN 0.564 nan 8.310 nan 0.000 0.478 94 L N 4.292 125.514 121.223 -0.003 0.000 2.549 94 L HA 0.469 4.814 4.340 0.009 0.000 0.259 94 L C 0.752 177.633 176.870 0.018 0.000 0.934 94 L CA 0.087 54.923 54.840 -0.006 0.000 0.865 94 L CB 1.551 43.599 42.059 -0.018 0.000 1.352 94 L HN 0.588 nan 8.230 nan 0.000 0.410 95 S N 3.045 118.759 115.700 0.023 0.000 2.399 95 S HA -0.113 4.362 4.470 0.009 0.000 0.231 95 S C 1.682 176.328 174.600 0.076 0.000 1.022 95 S CA 1.833 60.057 58.200 0.040 0.000 0.983 95 S CB -0.527 62.691 63.200 0.029 0.000 0.803 95 S HN 0.706 nan 8.310 nan 0.000 0.480 96 I N -0.998 119.625 120.570 0.088 0.000 2.756 96 I HA 0.021 4.197 4.170 0.009 0.000 0.262 96 I C 1.011 177.286 176.117 0.263 0.000 1.225 96 I CA 1.253 62.652 61.300 0.165 0.000 1.472 96 I CB -0.386 37.694 38.000 0.135 0.000 1.094 96 I HN 0.118 nan 8.210 nan 0.000 0.454 97 L N 1.414 122.710 121.223 0.121 0.000 2.728 97 L HA 0.388 4.733 4.340 0.009 0.000 0.235 97 L C -0.161 176.688 176.870 -0.035 0.000 1.197 97 L CA 0.140 54.990 54.840 0.016 0.000 0.992 97 L CB -0.355 41.671 42.059 -0.056 0.000 1.263 97 L HN 0.272 nan 8.230 nan 0.000 0.484 98 E N 0.188 120.418 120.200 0.050 0.000 2.241 98 E HA 0.084 4.440 4.350 0.009 0.000 0.263 98 E C 0.163 176.819 176.600 0.094 0.000 0.882 98 E CA -0.245 56.168 56.400 0.022 0.000 0.769 98 E CB 2.285 32.002 29.700 0.028 0.000 1.185 98 E HN 0.083 nan 8.360 nan 0.000 0.415 99 E N 2.524 122.746 120.200 0.038 0.000 2.130 99 E HA -0.235 4.120 4.350 0.009 0.000 0.196 99 E C 0.383 177.058 176.600 0.126 0.000 0.998 99 E CA 1.355 57.827 56.400 0.119 0.000 0.806 99 E CB 0.285 30.004 29.700 0.033 0.000 0.738 99 E HN 0.413 nan 8.360 nan 0.000 0.459 100 D N -0.642 119.799 120.400 0.069 0.000 2.340 100 D HA 0.073 4.718 4.640 0.009 0.000 0.217 100 D C 0.600 176.930 176.300 0.051 0.000 1.081 100 D CA 0.272 54.303 54.000 0.053 0.000 0.842 100 D CB 0.480 41.297 40.800 0.029 0.000 0.934 100 D HN 0.174 nan 8.370 nan 0.000 0.511 101 K N -0.130 120.311 120.400 0.067 0.000 4.501 101 K HA 0.146 4.471 4.320 0.009 0.000 0.199 101 K C 0.282 176.926 176.600 0.073 0.000 1.152 101 K CA -0.354 55.968 56.287 0.058 0.000 1.896 101 K CB 0.489 33.018 32.500 0.048 0.000 2.663 101 K HN -0.246 nan 8.250 nan 0.000 0.544 102 D N -0.082 120.372 120.400 0.091 0.000 2.395 102 D HA -0.001 4.645 4.640 0.009 0.000 0.213 102 D C -0.376 175.990 176.300 0.111 0.000 1.110 102 D CA -0.185 53.859 54.000 0.073 0.000 0.835 102 D CB 0.127 40.955 40.800 0.046 0.000 0.965 102 D HN 0.296 nan 8.370 nan 0.000 0.505 103 W N 2.489 123.783 121.300 -0.009 0.000 2.223 103 W HA 0.101 4.766 4.660 0.008 0.000 0.334 103 W C -0.429 176.085 176.519 -0.009 0.000 1.334 103 W CA 0.204 57.545 57.345 -0.006 0.000 1.246 103 W CB 0.581 30.040 29.460 -0.002 0.000 1.184 103 W HN -0.262 nan 8.180 nan 0.000 0.563 104 R N 5.905 125.807 120.500 -0.997 0.000 2.628 104 R HA 0.194 4.539 4.340 0.009 0.000 0.288 104 R C -1.757 173.697 176.300 -1.409 0.000 0.980 104 R CA -1.712 53.858 56.100 -0.882 0.000 0.891 104 R CB 1.985 31.998 30.300 -0.478 0.000 1.188 104 R HN 0.200 nan 8.270 nan 0.000 0.450 105 P HA -0.206 nan 4.420 nan 0.000 0.217 105 P C 0.860 177.906 177.300 -0.423 0.000 1.148 105 P CA 1.328 64.145 63.100 -0.471 0.000 0.828 105 P CB 0.273 31.867 31.700 -0.177 0.000 0.783 106 A N -1.176 121.414 122.820 -0.384 0.000 2.168 106 A HA -0.026 4.300 4.320 0.009 0.000 0.215 106 A C 1.119 178.561 177.584 -0.238 0.000 1.152 106 A CA 0.125 52.015 52.037 -0.244 0.000 0.716 106 A CB -1.192 17.700 19.000 -0.180 0.000 0.794 106 A HN 0.132 nan 8.150 nan 0.000 0.465 107 I N 2.131 122.452 120.570 -0.416 0.000 2.752 107 I HA -0.002 4.173 4.170 0.009 0.000 0.289 107 I C 1.178 177.284 176.117 -0.017 0.000 1.197 107 I CA 0.242 61.386 61.300 -0.259 0.000 1.432 107 I CB 0.697 38.455 38.000 -0.402 0.000 1.359 107 I HN 0.376 nan 8.210 nan 0.000 0.571 108 T N 3.093 117.673 114.554 0.042 0.000 2.912 108 T HA 0.434 4.789 4.350 0.009 0.000 0.280 108 T C 1.253 176.026 174.700 0.123 0.000 0.989 108 T CA -0.767 61.396 62.100 0.105 0.000 0.995 108 T CB 1.512 70.433 68.868 0.087 0.000 1.077 108 T HN 0.424 nan 8.240 nan 0.000 0.531 109 I N 0.364 120.985 120.570 0.085 0.000 2.226 109 I HA -0.123 4.052 4.170 0.009 0.000 0.245 109 I C 2.836 178.988 176.117 0.058 0.000 1.100 109 I CA 1.428 62.711 61.300 -0.029 0.000 1.374 109 I CB -0.381 37.440 38.000 -0.298 0.000 1.057 109 I HN 0.804 nan 8.210 nan 0.000 0.413 110 K N 0.929 121.460 120.400 0.218 0.000 2.020 110 K HA -0.275 4.051 4.320 0.009 0.000 0.212 110 K C 2.169 178.818 176.600 0.081 0.000 1.050 110 K CA 1.827 58.263 56.287 0.248 0.000 0.929 110 K CB -0.072 32.546 32.500 0.197 0.000 0.714 110 K HN 0.337 nan 8.250 nan 0.000 0.443 111 Q N 0.102 119.941 119.800 0.065 0.000 2.124 111 Q HA -0.135 4.210 4.340 0.009 0.000 0.202 111 Q C 2.160 178.191 176.000 0.051 0.000 0.977 111 Q CA 1.601 57.428 55.803 0.040 0.000 0.850 111 Q CB -0.083 28.670 28.738 0.026 0.000 0.901 111 Q HN 0.392 nan 8.270 nan 0.000 0.429 112 I N 0.371 120.981 120.570 0.067 0.000 2.179 112 I HA -0.295 3.880 4.170 0.009 0.000 0.242 112 I C 2.087 178.225 176.117 0.034 0.000 1.088 112 I CA 1.153 62.486 61.300 0.055 0.000 1.357 112 I CB -0.190 37.831 38.000 0.035 0.000 1.051 112 I HN 0.196 nan 8.210 nan 0.000 0.409 113 L N -0.027 121.223 121.223 0.044 0.000 2.093 113 L HA -0.187 4.158 4.340 0.009 0.000 0.208 113 L C 2.484 179.491 176.870 0.228 0.000 1.085 113 L CA 1.118 56.043 54.840 0.141 0.000 0.755 113 L CB -0.443 41.747 42.059 0.218 0.000 0.904 113 L HN 0.270 nan 8.230 nan 0.000 0.435 114 L N -0.506 120.767 121.223 0.082 0.000 2.093 114 L HA -0.109 4.237 4.340 0.009 0.000 0.208 114 L C 2.641 179.571 176.870 0.100 0.000 1.085 114 L CA 1.256 56.151 54.840 0.093 0.000 0.755 114 L CB -0.961 41.096 42.059 -0.003 0.000 0.904 114 L HN 0.299 nan 8.230 nan 0.000 0.435 115 G N 0.225 109.062 108.800 0.062 0.000 2.402 115 G HA2 -0.192 3.773 3.960 0.009 0.000 0.216 115 G HA3 -0.192 3.773 3.960 0.009 0.000 0.216 115 G C 1.575 176.487 174.900 0.020 0.000 1.162 115 G CA 0.558 45.680 45.100 0.038 0.000 0.777 115 G HN 0.285 nan 8.290 nan 0.000 0.539 116 I N 0.126 120.711 120.570 0.025 0.000 2.252 116 I HA -0.200 3.976 4.170 0.009 0.000 0.245 116 I C 2.828 178.936 176.117 -0.015 0.000 1.102 116 I CA 1.264 62.557 61.300 -0.011 0.000 1.385 116 I CB -0.294 37.694 38.000 -0.020 0.000 1.064 116 I HN 0.234 nan 8.210 nan 0.000 0.414 117 Q N 1.161 121.013 119.800 0.088 0.000 2.061 117 Q HA -0.308 4.038 4.340 0.009 0.000 0.204 117 Q C 2.184 178.167 176.000 -0.030 0.000 0.984 117 Q CA 2.179 58.023 55.803 0.068 0.000 0.846 117 Q CB -0.106 28.803 28.738 0.285 0.000 0.902 117 Q HN 0.522 nan 8.270 nan 0.000 0.421 118 E N -0.094 120.114 120.200 0.015 0.000 2.085 118 E HA -0.226 4.129 4.350 0.009 0.000 0.194 118 E C 2.092 178.657 176.600 -0.059 0.000 0.994 118 E CA 1.075 57.472 56.400 -0.004 0.000 0.801 118 E CB -0.149 29.564 29.700 0.022 0.000 0.743 118 E HN 0.348 nan 8.360 nan 0.000 0.453 119 L N 1.096 122.264 121.223 -0.092 0.000 2.079 119 L HA -0.180 4.165 4.340 0.009 0.000 0.210 119 L C 2.110 178.871 176.870 -0.182 0.000 1.081 119 L CA 1.407 56.175 54.840 -0.120 0.000 0.752 119 L CB -0.378 41.581 42.059 -0.166 0.000 0.896 119 L HN 0.242 nan 8.230 nan 0.000 0.433 120 L N -0.491 120.477 121.223 -0.425 0.000 1.978 120 L HA -0.286 4.060 4.340 0.009 0.000 0.218 120 L C 1.981 178.565 176.870 -0.477 0.000 1.075 120 L CA 2.044 56.380 54.840 -0.841 0.000 0.767 120 L CB -0.736 40.468 42.059 -1.424 0.000 0.890 120 L HN 0.374 nan 8.230 nan 0.000 0.434 121 N N -0.587 117.935 118.700 -0.298 0.000 2.336 121 N HA -0.057 4.689 4.740 0.009 0.000 0.189 121 N C 0.207 175.801 175.510 0.140 0.000 1.113 121 N CA 0.253 53.359 53.050 0.094 0.000 0.858 121 N CB 0.365 38.958 38.487 0.176 0.000 0.970 121 N HN 0.253 nan 8.380 nan 0.000 0.471 122 E N 0.459 120.700 120.200 0.068 0.000 3.651 122 E HA 0.238 4.593 4.350 0.009 0.000 0.220 122 E C -2.609 173.993 176.600 0.005 0.000 1.222 122 E CA -2.087 54.342 56.400 0.049 0.000 1.114 122 E CB 0.644 30.367 29.700 0.038 0.000 1.278 122 E HN 0.110 nan 8.360 nan 0.000 0.412 123 P HA 0.029 nan 4.420 nan 0.000 0.269 123 P C -0.686 176.521 177.300 -0.155 0.000 1.215 123 P CA -0.273 62.708 63.100 -0.199 0.000 0.780 123 P CB 0.514 31.794 31.700 -0.700 0.000 0.898 124 N N 2.619 121.257 118.700 -0.104 0.000 2.527 124 N HA 0.101 4.847 4.740 0.009 0.000 0.236 124 N C 0.495 175.957 175.510 -0.080 0.000 0.999 124 N CA -0.184 52.825 53.050 -0.069 0.000 0.935 124 N CB -0.085 38.374 38.487 -0.047 0.000 1.132 124 N HN 0.123 nan 8.380 nan 0.000 0.511 125 I N 2.434 122.985 120.570 -0.032 0.000 3.059 125 I HA -0.037 4.138 4.170 0.009 0.000 0.270 125 I C 1.385 177.530 176.117 0.047 0.000 1.238 125 I CA 0.602 61.939 61.300 0.062 0.000 1.478 125 I CB -0.668 37.408 38.000 0.128 0.000 1.097 125 I HN 0.502 nan 8.210 nan 0.000 0.455 126 Q N 0.181 119.977 119.800 -0.006 0.000 2.297 126 Q HA -0.037 4.308 4.340 0.009 0.000 0.204 126 Q C 0.875 176.824 176.000 -0.085 0.000 0.962 126 Q CA 0.895 56.682 55.803 -0.027 0.000 0.879 126 Q CB 0.078 28.808 28.738 -0.014 0.000 0.947 126 Q HN 0.331 nan 8.270 nan 0.000 0.462 127 D N 0.367 120.695 120.400 -0.119 0.000 2.613 127 D HA 0.142 4.787 4.640 0.009 0.000 0.312 127 D C -2.651 173.511 176.300 -0.231 0.000 1.202 127 D CA -1.783 52.129 54.000 -0.147 0.000 0.825 127 D CB 0.916 41.665 40.800 -0.085 0.000 1.113 127 D HN 0.014 nan 8.370 nan 0.000 0.502 128 P HA 0.177 nan 4.420 nan 0.000 0.271 128 P C 0.015 177.084 177.300 -0.385 0.000 1.218 128 P CA -0.116 62.702 63.100 -0.470 0.000 0.780 128 P CB 2.044 33.134 31.700 -1.017 0.000 0.901 129 A N 2.664 125.232 122.820 -0.421 0.000 2.127 129 A HA 0.103 4.428 4.320 0.009 0.000 0.204 129 A C 0.838 178.208 177.584 -0.356 0.000 1.243 129 A CA 0.430 52.062 52.037 -0.676 0.000 0.887 129 A CB -0.069 18.188 19.000 -1.237 0.000 0.933 129 A HN 0.699 nan 8.150 nan 0.000 0.479 130 Q N -2.091 117.592 119.800 -0.194 0.000 2.347 130 Q HA 0.777 5.122 4.340 0.009 0.000 0.271 130 Q C 0.282 176.293 176.000 0.018 0.000 1.064 130 Q CA -0.298 55.479 55.803 -0.044 0.000 0.800 130 Q CB 2.013 30.739 28.738 -0.020 0.000 1.304 130 Q HN 0.071 nan 8.270 nan 0.000 0.438 131 A N 2.105 124.966 122.820 0.068 0.000 1.902 131 A HA -0.237 4.089 4.320 0.009 0.000 0.217 131 A C 1.876 179.547 177.584 0.144 0.000 1.181 131 A CA 1.887 54.003 52.037 0.132 0.000 0.623 131 A CB -0.527 18.538 19.000 0.109 0.000 0.818 131 A HN 0.984 nan 8.150 nan 0.000 0.443 132 E N -0.260 120.007 120.200 0.112 0.000 2.015 132 E HA -0.089 4.266 4.350 0.009 0.000 0.191 132 E C 2.203 178.874 176.600 0.118 0.000 0.991 132 E CA 0.966 57.452 56.400 0.143 0.000 0.802 132 E CB -0.249 29.569 29.700 0.197 0.000 0.759 132 E HN 0.492 nan 8.360 nan 0.000 0.447 133 A N 0.212 122.979 122.820 -0.088 0.000 1.969 133 A HA -0.188 4.137 4.320 0.009 0.000 0.218 133 A C 2.027 179.581 177.584 -0.050 0.000 1.169 133 A CA 1.412 53.217 52.037 -0.387 0.000 0.635 133 A CB -0.820 17.595 19.000 -0.975 0.000 0.810 133 A HN 0.592 nan 8.150 nan 0.000 0.445 134 Y N 1.190 121.413 120.300 -0.128 0.000 2.163 134 Y HA -0.159 4.396 4.550 0.008 0.000 0.288 134 Y C 2.538 178.442 175.900 0.008 0.000 1.136 134 Y CA 2.262 60.308 58.100 -0.090 0.000 1.147 134 Y CB -0.798 37.604 38.460 -0.097 0.000 0.987 134 Y HN 0.277 nan 8.280 nan 0.000 0.509 135 T N 1.431 115.935 114.554 -0.083 0.000 2.746 135 T HA -0.165 4.190 4.350 0.009 0.000 0.267 135 T C 2.015 176.665 174.700 -0.084 0.000 1.039 135 T CA 2.064 64.067 62.100 -0.162 0.000 1.142 135 T CB -0.436 68.431 68.868 -0.001 0.000 0.866 135 T HN 0.365 nan 8.240 nan 0.000 0.444 136 I N -0.244 120.364 120.570 0.064 0.000 2.226 136 I HA -0.163 4.012 4.170 0.009 0.000 0.245 136 I C 2.242 178.420 176.117 0.101 0.000 1.100 136 I CA 1.386 62.776 61.300 0.150 0.000 1.374 136 I CB -0.426 37.780 38.000 0.343 0.000 1.057 136 I HN 0.199 nan 8.210 nan 0.000 0.413 137 Y N 1.081 121.317 120.300 -0.107 0.000 2.165 137 Y HA -0.344 4.211 4.550 0.008 0.000 0.286 137 Y C 2.714 178.435 175.900 -0.298 0.000 1.155 137 Y CA 1.773 59.635 58.100 -0.398 0.000 1.164 137 Y CB -0.314 37.758 38.460 -0.648 0.000 0.978 137 Y HN 0.207 nan 8.280 nan 0.000 0.513 138 C N -0.271 118.907 119.300 -0.204 0.000 2.457 138 C HA -0.124 4.341 4.460 0.009 0.000 0.278 138 C C 2.415 177.287 174.990 -0.197 0.000 1.309 138 C CA 1.249 60.119 59.018 -0.247 0.000 1.735 138 C CB -0.843 26.673 27.740 -0.373 0.000 1.992 138 C HN 0.611 nan 8.230 nan 0.000 0.493 139 Q N -0.745 118.965 119.800 -0.152 0.000 2.396 139 Q HA 0.120 4.465 4.340 0.009 0.000 0.220 139 Q C 0.267 176.222 176.000 -0.075 0.000 0.900 139 Q CA 0.508 56.253 55.803 -0.097 0.000 0.925 139 Q CB 0.255 28.954 28.738 -0.065 0.000 1.065 139 Q HN 0.455 nan 8.270 nan 0.000 0.535 140 N N 0.296 118.956 118.700 -0.068 0.000 2.824 140 N HA 0.099 4.845 4.740 0.009 0.000 0.224 140 N C 0.050 175.551 175.510 -0.015 0.000 1.418 140 N CA 0.000 53.030 53.050 -0.033 0.000 0.743 140 N CB 0.466 38.956 38.487 0.003 0.000 1.395 140 N HN -0.056 nan 8.380 nan 0.000 0.548 141 R N 0.129 120.574 120.500 -0.092 0.000 2.127 141 R HA -0.020 4.326 4.340 0.009 0.000 0.238 141 R C 1.401 177.722 176.300 0.036 0.000 1.134 141 R CA 0.908 56.952 56.100 -0.093 0.000 0.975 141 R CB -0.437 29.727 30.300 -0.227 0.000 0.865 141 R HN 0.282 nan 8.270 nan 0.000 0.447 142 V N 1.123 121.041 119.914 0.007 0.000 2.295 142 V HA -0.248 3.877 4.120 0.009 0.000 0.246 142 V C 2.419 178.527 176.094 0.024 0.000 1.049 142 V CA 2.144 64.452 62.300 0.014 0.000 1.024 142 V CB -0.438 31.381 31.823 -0.006 0.000 0.648 142 V HN 0.257 nan 8.190 nan 0.000 0.447 143 E N -0.409 119.810 120.200 0.032 0.000 2.072 143 E HA -0.250 4.105 4.350 0.009 0.000 0.191 143 E C 2.034 178.663 176.600 0.048 0.000 0.985 143 E CA 1.554 57.966 56.400 0.020 0.000 0.801 143 E CB -0.564 29.152 29.700 0.027 0.000 0.750 143 E HN 0.660 nan 8.360 nan 0.000 0.452 144 Y N 1.447 121.769 120.300 0.038 0.000 2.114 144 Y HA -0.221 4.334 4.550 0.010 0.000 0.282 144 Y C 1.912 177.860 175.900 0.081 0.000 1.165 144 Y CA 2.469 60.656 58.100 0.145 0.000 1.148 144 Y CB -0.091 38.462 38.460 0.156 0.000 0.972 144 Y HN 0.129 nan 8.280 nan 0.000 0.504 145 E N -0.086 120.165 120.200 0.085 0.000 2.106 145 E HA -0.194 4.161 4.350 0.009 0.000 0.192 145 E C 2.098 178.607 176.600 -0.151 0.000 0.984 145 E CA 1.178 57.556 56.400 -0.037 0.000 0.806 145 E CB -0.103 29.632 29.700 0.058 0.000 0.750 145 E HN 0.532 nan 8.360 nan 0.000 0.458 146 K N 0.514 120.840 120.400 -0.122 0.000 2.063 146 K HA -0.106 4.220 4.320 0.009 0.000 0.208 146 K C 2.212 178.665 176.600 -0.245 0.000 1.048 146 K CA 0.877 57.074 56.287 -0.150 0.000 0.928 146 K CB 0.003 32.436 32.500 -0.112 0.000 0.713 146 K HN -0.044 nan 8.250 nan 0.000 0.442 147 R N 0.601 120.897 120.500 -0.341 0.000 2.075 147 R HA -0.072 4.273 4.340 0.009 0.000 0.232 147 R C 2.334 178.313 176.300 -0.535 0.000 1.126 147 R CA 0.962 56.736 56.100 -0.543 0.000 0.963 147 R CB -0.798 28.927 30.300 -0.958 0.000 0.858 147 R HN 0.079 nan 8.270 nan 0.000 0.435 148 V N 1.342 120.928 119.914 -0.546 0.000 2.343 148 V HA -0.221 3.904 4.120 0.009 0.000 0.247 148 V C 2.515 178.312 176.094 -0.495 0.000 1.051 148 V CA 1.659 63.558 62.300 -0.668 0.000 1.036 148 V CB -0.440 30.831 31.823 -0.920 0.000 0.654 148 V HN 0.305 nan 8.190 nan 0.000 0.451 149 R N 0.115 120.414 120.500 -0.335 0.000 2.096 149 R HA -0.102 4.243 4.340 0.009 0.000 0.235 149 R C 2.429 178.633 176.300 -0.160 0.000 1.127 149 R CA 1.430 57.410 56.100 -0.202 0.000 0.968 149 R CB -0.588 29.629 30.300 -0.137 0.000 0.861 149 R HN 0.535 nan 8.270 nan 0.000 0.440 150 A N 1.110 123.816 122.820 -0.191 0.000 1.902 150 A HA -0.241 4.085 4.320 0.009 0.000 0.217 150 A C 2.117 179.613 177.584 -0.148 0.000 1.181 150 A CA 1.385 53.323 52.037 -0.166 0.000 0.623 150 A CB -0.470 18.418 19.000 -0.188 0.000 0.818 150 A HN 0.380 nan 8.150 nan 0.000 0.443 151 Q N -0.529 119.184 119.800 -0.145 0.000 2.119 151 Q HA -0.086 4.259 4.340 0.009 0.000 0.201 151 Q C 2.110 178.230 176.000 0.199 0.000 0.972 151 Q CA 1.501 57.309 55.803 0.009 0.000 0.847 151 Q CB -0.343 28.411 28.738 0.027 0.000 0.903 151 Q HN 0.589 nan 8.270 nan 0.000 0.433 152 A N 1.089 123.994 122.820 0.141 0.000 1.930 152 A HA -0.188 4.138 4.320 0.009 0.000 0.217 152 A C 2.034 179.659 177.584 0.069 0.000 1.175 152 A CA 1.566 53.753 52.037 0.249 0.000 0.627 152 A CB -0.483 18.630 19.000 0.189 0.000 0.815 152 A HN 0.349 nan 8.150 nan 0.000 0.443 153 K N -0.122 120.268 120.400 -0.016 0.000 2.103 153 K HA -0.132 4.193 4.320 0.009 0.000 0.204 153 K C 2.128 178.656 176.600 -0.121 0.000 1.052 153 K CA 1.509 57.760 56.287 -0.059 0.000 0.945 153 K CB -0.145 32.313 32.500 -0.070 0.000 0.722 153 K HN 0.468 nan 8.250 nan 0.000 0.443 154 K N -0.258 120.014 120.400 -0.213 0.000 2.097 154 K HA -0.121 4.204 4.320 0.009 0.000 0.206 154 K C 0.593 176.880 176.600 -0.522 0.000 1.049 154 K CA 1.245 57.275 56.287 -0.429 0.000 0.933 154 K CB 0.028 32.132 32.500 -0.660 0.000 0.717 154 K HN 0.041 nan 8.250 nan 0.000 0.442 155 F N 0.796 120.722 119.950 -0.040 0.000 2.730 155 F HA 0.357 4.888 4.527 0.007 0.000 0.295 155 F C 0.198 175.885 175.800 -0.188 0.000 1.143 155 F CA -0.740 57.193 58.000 -0.110 0.000 1.367 155 F CB 0.246 39.164 39.000 -0.136 0.000 0.970 155 F HN -0.063 nan 8.300 nan 0.000 0.514 156 A N 1.024 123.829 122.820 -0.025 0.000 2.409 156 A HA 0.515 4.841 4.320 0.009 0.000 0.262 156 A C -2.086 175.486 177.584 -0.021 0.000 1.113 156 A CA -1.347 50.667 52.037 -0.039 0.000 0.790 156 A CB -0.338 18.643 19.000 -0.031 0.000 1.046 156 A HN 0.017 nan 8.150 nan 0.000 0.496 157 P HA 0.075 nan 4.420 nan 0.000 0.264 157 P C 0.320 177.619 177.300 -0.002 0.000 1.183 157 P CA 0.347 63.443 63.100 -0.006 0.000 0.763 157 P CB 0.625 32.321 31.700 -0.007 0.000 0.807 158 S N 0.000 115.701 115.700 0.001 0.000 2.498 158 S HA 0.000 4.475 4.470 0.009 0.000 0.327 158 S CA 0.000 58.200 58.200 0.000 0.000 1.107 158 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517