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 1l7z_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDXXSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.014 176.000 0.023 0.000 1.003 3 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 3 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 4 L N 3.281 124.525 121.223 0.034 0.000 2.600 4 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 4 L C 0.002 176.903 176.870 0.052 0.000 1.139 4 L CA 0.839 55.717 54.840 0.063 0.000 0.933 4 L CB -0.338 41.769 42.059 0.080 0.000 1.266 4 L HN 0.631 nan 8.230 nan 0.000 0.471 5 T N 0.263 114.838 114.554 0.036 0.000 2.663 5 T HA -0.025 4.324 4.350 -0.000 0.000 0.325 5 T C 0.879 175.594 174.700 0.026 0.000 1.059 5 T CA 0.401 62.512 62.100 0.018 0.000 1.039 5 T CB 0.442 69.307 68.868 -0.004 0.000 0.996 5 T HN 0.759 nan 8.240 nan 0.000 0.539 6 E N -0.309 119.902 120.200 0.018 0.000 2.230 6 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 6 E C 1.720 178.325 176.600 0.009 0.000 0.987 6 E CA 0.434 56.849 56.400 0.026 0.000 0.841 6 E CB 0.034 29.747 29.700 0.021 0.000 0.783 6 E HN 0.742 nan 8.360 nan 0.000 0.481 7 E N 0.591 120.780 120.200 -0.018 0.000 2.208 7 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 7 E C 1.841 178.380 176.600 -0.103 0.000 0.988 7 E CA 0.857 57.231 56.400 -0.044 0.000 0.828 7 E CB -0.003 29.669 29.700 -0.046 0.000 0.763 7 E HN 0.302 nan 8.360 nan 0.000 0.478 8 Q N -0.138 119.582 119.800 -0.133 0.000 2.083 8 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 8 Q C 2.085 177.922 176.000 -0.271 0.000 0.969 8 Q CA 0.861 56.454 55.803 -0.350 0.000 0.838 8 Q CB -0.023 28.584 28.738 -0.218 0.000 0.900 8 Q HN 0.324 nan 8.270 nan 0.000 0.436 9 I N 0.475 121.076 120.570 0.051 0.000 2.361 9 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 9 I C 2.255 178.499 176.117 0.210 0.000 1.133 9 I CA 0.797 62.253 61.300 0.260 0.000 1.413 9 I CB -0.268 37.866 38.000 0.223 0.000 1.073 9 I HN 0.167 nan 8.210 nan 0.000 0.424 10 A N 0.741 123.597 122.820 0.061 0.000 1.897 10 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 10 A C 2.448 180.052 177.584 0.034 0.000 1.181 10 A CA 1.777 53.834 52.037 0.033 0.000 0.620 10 A CB -0.916 18.084 19.000 -0.001 0.000 0.821 10 A HN 0.409 nan 8.150 nan 0.000 0.443 11 E N -0.892 119.276 120.200 -0.055 0.000 2.072 11 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 11 E C 1.621 178.295 176.600 0.122 0.000 0.985 11 E CA 1.482 57.845 56.400 -0.062 0.000 0.801 11 E CB -0.902 28.649 29.700 -0.247 0.000 0.750 11 E HN 0.607 nan 8.360 nan 0.000 0.452 12 F N 0.680 120.801 119.950 0.286 0.000 2.407 12 F HA 0.136 4.662 4.527 -0.000 0.000 0.299 12 F C 2.243 178.388 175.800 0.576 0.000 1.097 12 F CA 1.308 59.595 58.000 0.479 0.000 1.422 12 F CB -0.146 39.124 39.000 0.450 0.000 1.067 12 F HN 0.190 nan 8.300 nan 0.000 0.539 13 K N 0.793 121.487 120.400 0.490 0.000 2.167 13 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 13 K C 1.944 178.606 176.600 0.104 0.000 1.052 13 K CA 1.172 57.483 56.287 0.040 0.000 0.956 13 K CB -0.117 32.216 32.500 -0.278 0.000 0.735 13 K HN 0.049 nan 8.250 nan 0.000 0.451 14 E N 0.212 120.506 120.200 0.156 0.000 2.076 14 E HA 0.049 4.399 4.350 -0.000 0.000 0.190 14 E C 1.692 178.409 176.600 0.195 0.000 0.979 14 E CA 1.408 57.886 56.400 0.131 0.000 0.807 14 E CB -0.401 29.362 29.700 0.105 0.000 0.761 14 E HN 0.291 nan 8.360 nan 0.000 0.454 15 A N -0.007 122.997 122.820 0.307 0.000 1.933 15 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 15 A C 2.191 179.947 177.584 0.286 0.000 1.175 15 A CA 1.381 53.659 52.037 0.401 0.000 0.628 15 A CB -0.999 18.375 19.000 0.624 0.000 0.814 15 A HN 0.454 nan 8.150 nan 0.000 0.444 16 F N 1.889 121.758 119.950 -0.135 0.000 2.216 16 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 16 F C 2.659 178.388 175.800 -0.118 0.000 1.085 16 F CA 1.890 59.584 58.000 -0.511 0.000 1.326 16 F CB -0.154 38.599 39.000 -0.411 0.000 1.027 16 F HN 0.319 nan 8.300 nan 0.000 0.497 17 S N -0.091 115.641 115.700 0.053 0.000 2.481 17 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 17 S C 1.964 176.551 174.600 -0.022 0.000 0.996 17 S CA 0.932 59.130 58.200 -0.002 0.000 0.942 17 S CB -0.892 62.333 63.200 0.042 0.000 0.768 17 S HN 0.486 nan 8.310 nan 0.000 0.520 18 L N -0.941 120.312 121.223 0.050 0.000 2.240 18 L HA 0.120 4.460 4.340 -0.000 0.000 0.211 18 L C 2.003 178.806 176.870 -0.111 0.000 1.106 18 L CA 0.957 55.796 54.840 -0.003 0.000 0.793 18 L CB -0.428 41.654 42.059 0.038 0.000 0.927 18 L HN 0.286 nan 8.230 nan 0.000 0.446 19 F N -0.199 119.613 119.950 -0.229 0.000 2.220 19 F HA -0.042 4.485 4.527 -0.000 0.000 0.290 19 F C 1.355 176.975 175.800 -0.300 0.000 1.080 19 F CA 0.161 58.011 58.000 -0.250 0.000 1.318 19 F CB -0.252 38.556 39.000 -0.320 0.000 1.063 19 F HN -0.040 nan 8.300 nan 0.000 0.498 20 D N 1.095 121.340 120.400 -0.259 0.000 2.545 20 D HA 0.013 4.653 4.640 -0.000 0.000 0.227 20 D C 1.249 177.474 176.300 -0.123 0.000 1.150 20 D CA 0.188 54.033 54.000 -0.258 0.000 1.046 20 D CB 0.143 40.684 40.800 -0.431 0.000 1.098 20 D HN -0.113 nan 8.370 nan 0.000 0.502 21 K N 1.939 122.287 120.400 -0.086 0.000 2.020 21 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 21 K C 1.227 177.803 176.600 -0.040 0.000 1.050 21 K CA 1.678 57.928 56.287 -0.060 0.000 0.929 21 K CB -0.429 32.038 32.500 -0.054 0.000 0.714 21 K HN 0.557 nan 8.250 nan 0.000 0.443 22 D N -1.073 119.308 120.400 -0.031 0.000 2.363 22 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 22 D C 1.027 177.322 176.300 -0.007 0.000 0.994 22 D CA 0.812 54.802 54.000 -0.016 0.000 0.890 22 D CB -0.275 40.520 40.800 -0.008 0.000 0.906 22 D HN 0.297 nan 8.370 nan 0.000 0.530 23 G N 1.611 110.404 108.800 -0.012 0.000 2.198 23 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.260 23 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.260 23 G C 0.571 175.491 174.900 0.034 0.000 1.025 23 G CA 0.566 45.672 45.100 0.011 0.000 0.769 23 G HN 0.590 nan 8.290 nan 0.000 0.507 24 D N -0.294 120.126 120.400 0.034 0.000 2.336 24 D HA 0.310 4.950 4.640 -0.000 0.000 0.229 24 D C 1.784 178.135 176.300 0.084 0.000 1.061 24 D CA 0.562 54.590 54.000 0.047 0.000 0.875 24 D CB -0.653 40.168 40.800 0.034 0.000 0.904 24 D HN 1.567 nan 8.370 nan 0.000 0.525 25 G N 0.064 108.945 108.800 0.135 0.000 2.179 25 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 25 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 25 G C 0.351 175.446 174.900 0.326 0.000 0.977 25 G CA 0.629 45.872 45.100 0.238 0.000 0.641 25 G HN 0.885 nan 8.290 nan 0.000 0.533 26 T N -1.556 113.123 114.554 0.209 0.000 2.909 26 T HA 0.737 5.087 4.350 -0.000 0.000 0.299 26 T C -0.362 174.370 174.700 0.053 0.000 1.073 26 T CA -0.889 61.327 62.100 0.194 0.000 0.999 26 T CB 2.554 71.496 68.868 0.123 0.000 1.098 26 T HN 0.541 nan 8.240 nan 0.000 0.477 27 I N 3.254 123.848 120.570 0.040 0.000 2.336 27 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 27 I C 0.955 177.094 176.117 0.037 0.000 0.991 27 I CA -0.693 60.586 61.300 -0.035 0.000 1.227 27 I CB 1.832 39.785 38.000 -0.078 0.000 1.366 27 I HN 0.953 nan 8.210 nan 0.000 0.466 28 T N -0.157 114.415 114.554 0.030 0.000 2.936 28 T HA 0.219 4.569 4.350 -0.000 0.000 0.282 28 T C 1.281 176.009 174.700 0.047 0.000 1.003 28 T CA -0.161 61.962 62.100 0.038 0.000 1.005 28 T CB 1.549 70.432 68.868 0.026 0.000 1.097 28 T HN 0.720 nan 8.240 nan 0.000 0.532 29 T N -0.909 113.671 114.554 0.043 0.000 2.833 29 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 29 T C 1.650 176.371 174.700 0.035 0.000 1.054 29 T CA 0.953 63.079 62.100 0.044 0.000 1.135 29 T CB -0.515 68.373 68.868 0.034 0.000 0.869 29 T HN 0.664 nan 8.240 nan 0.000 0.466 30 K N 1.127 121.541 120.400 0.023 0.000 2.026 30 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 30 K C 2.605 179.209 176.600 0.007 0.000 1.048 30 K CA 1.769 58.063 56.287 0.012 0.000 0.929 30 K CB -0.160 32.343 32.500 0.006 0.000 0.713 30 K HN 0.560 nan 8.250 nan 0.000 0.439 31 E N 0.724 120.930 120.200 0.010 0.000 2.106 31 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 31 E C 1.952 178.563 176.600 0.018 0.000 0.984 31 E CA 0.688 57.087 56.400 -0.001 0.000 0.806 31 E CB -0.042 29.656 29.700 -0.003 0.000 0.750 31 E HN 0.091 nan 8.360 nan 0.000 0.458 32 L N 0.660 121.928 121.223 0.074 0.000 2.141 32 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 32 L C 2.054 178.957 176.870 0.056 0.000 1.094 32 L CA 1.838 56.755 54.840 0.128 0.000 0.763 32 L CB -0.639 41.513 42.059 0.156 0.000 0.908 32 L HN 0.066 nan 8.230 nan 0.000 0.437 33 G N -1.572 107.246 108.800 0.029 0.000 2.404 33 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.215 33 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.215 33 G C 1.550 176.440 174.900 -0.017 0.000 1.174 33 G CA 1.162 46.268 45.100 0.010 0.000 0.780 33 G HN 0.495 nan 8.290 nan 0.000 0.537 34 T N -0.712 113.823 114.554 -0.032 0.000 2.821 34 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 34 T C 2.311 176.957 174.700 -0.090 0.000 1.046 34 T CA 1.576 63.644 62.100 -0.055 0.000 1.139 34 T CB -0.404 68.431 68.868 -0.056 0.000 0.871 34 T HN -0.004 nan 8.240 nan 0.000 0.454 35 V N 1.640 121.475 119.914 -0.131 0.000 2.261 35 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 35 V C 2.886 178.890 176.094 -0.150 0.000 1.047 35 V CA 2.302 64.466 62.300 -0.226 0.000 1.015 35 V CB -0.678 30.858 31.823 -0.479 0.000 0.642 35 V HN 0.483 nan 8.190 nan 0.000 0.446 36 M N -0.938 118.616 119.600 -0.076 0.000 2.159 36 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 36 M C 2.384 178.661 176.300 -0.040 0.000 1.063 36 M CA 1.759 57.041 55.300 -0.031 0.000 1.110 36 M CB -0.402 32.208 32.600 0.017 0.000 1.374 36 M HN 0.206 nan 8.290 nan 0.000 0.411 37 R N -0.264 120.210 120.500 -0.044 0.000 2.115 37 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 37 R C 2.407 178.673 176.300 -0.058 0.000 1.100 37 R CA 1.639 57.714 56.100 -0.042 0.000 0.980 37 R CB -0.324 29.955 30.300 -0.035 0.000 0.875 37 R HN 0.448 nan 8.270 nan 0.000 0.445 38 S N 0.541 116.195 115.700 -0.076 0.000 2.453 38 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 38 S C 1.567 176.109 174.600 -0.097 0.000 1.005 38 S CA 0.699 58.846 58.200 -0.087 0.000 0.949 38 S CB -0.060 63.078 63.200 -0.104 0.000 0.774 38 S HN 0.232 nan 8.310 nan 0.000 0.510 39 L N 1.342 122.506 121.223 -0.098 0.000 2.728 39 L HA 0.389 4.728 4.340 -0.000 0.000 0.235 39 L C 1.595 178.416 176.870 -0.082 0.000 1.197 39 L CA 0.145 54.920 54.840 -0.109 0.000 0.992 39 L CB -0.495 41.503 42.059 -0.103 0.000 1.263 39 L HN 0.555 nan 8.230 nan 0.000 0.484 40 G N -0.757 108.002 108.800 -0.067 0.000 2.155 40 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 40 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 40 G C 0.467 175.348 174.900 -0.031 0.000 0.983 40 G CA 0.121 45.191 45.100 -0.050 0.000 0.676 40 G HN 0.365 nan 8.290 nan 0.000 0.528 41 Q N -0.711 119.074 119.800 -0.025 0.000 2.173 41 Q HA 0.617 4.957 4.340 -0.000 0.000 0.186 41 Q C 0.323 176.318 176.000 -0.008 0.000 1.018 41 Q CA -0.474 55.325 55.803 -0.008 0.000 1.064 41 Q CB 0.678 29.420 28.738 0.006 0.000 1.130 41 Q HN 0.366 nan 8.270 nan 0.000 0.553 42 N N 0.187 118.888 118.700 0.001 0.000 2.926 42 N HA 0.153 4.893 4.740 -0.000 0.000 0.201 42 N C -2.744 172.770 175.510 0.007 0.000 1.419 42 N CA -0.559 52.491 53.050 0.000 0.000 0.838 42 N CB 0.500 38.985 38.487 -0.003 0.000 1.534 42 N HN 0.251 nan 8.380 nan 0.000 0.569 43 P HA 0.234 nan 4.420 nan 0.000 0.274 43 P C -0.050 177.258 177.300 0.014 0.000 1.237 43 P CA -0.095 63.016 63.100 0.018 0.000 0.793 43 P CB 0.998 32.714 31.700 0.027 0.000 0.977 44 T N -2.023 112.540 114.554 0.014 0.000 2.881 44 T HA 0.136 4.486 4.350 -0.000 0.000 0.278 44 T C 1.461 176.170 174.700 0.014 0.000 0.982 44 T CA -0.540 61.567 62.100 0.012 0.000 0.989 44 T CB 0.878 69.752 68.868 0.010 0.000 1.058 44 T HN 0.526 nan 8.240 nan 0.000 0.529 45 E N 1.444 121.651 120.200 0.012 0.000 2.049 45 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 45 E C 2.193 178.803 176.600 0.016 0.000 1.007 45 E CA 1.945 58.354 56.400 0.014 0.000 0.809 45 E CB -1.340 28.367 29.700 0.011 0.000 0.749 45 E HN 0.795 nan 8.360 nan 0.000 0.450 46 A N 1.586 124.415 122.820 0.014 0.000 1.902 46 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 46 A C 2.150 179.745 177.584 0.017 0.000 1.181 46 A CA 1.654 53.699 52.037 0.015 0.000 0.623 46 A CB -0.510 18.497 19.000 0.012 0.000 0.818 46 A HN 0.401 nan 8.150 nan 0.000 0.443 47 E N -0.072 120.139 120.200 0.018 0.000 2.051 47 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 47 E C 1.956 178.573 176.600 0.028 0.000 0.991 47 E CA 1.185 57.598 56.400 0.022 0.000 0.799 47 E CB -0.342 29.371 29.700 0.022 0.000 0.748 47 E HN 0.608 nan 8.360 nan 0.000 0.449 48 L N 0.908 122.148 121.223 0.029 0.000 2.042 48 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 48 L C 2.620 179.512 176.870 0.037 0.000 1.076 48 L CA 1.353 56.215 54.840 0.038 0.000 0.749 48 L CB -0.333 41.747 42.059 0.035 0.000 0.893 48 L HN 0.176 nan 8.230 nan 0.000 0.432 49 Q N -0.285 119.532 119.800 0.029 0.000 2.167 49 Q HA -0.201 4.138 4.340 -0.000 0.000 0.202 49 Q C 2.193 178.207 176.000 0.025 0.000 0.970 49 Q CA 1.661 57.480 55.803 0.027 0.000 0.855 49 Q CB -0.307 28.444 28.738 0.021 0.000 0.911 49 Q HN 0.739 nan 8.270 nan 0.000 0.438 50 D N 0.446 120.860 120.400 0.023 0.000 2.117 50 D HA -0.143 4.496 4.640 -0.000 0.000 0.198 50 D C 1.784 178.096 176.300 0.021 0.000 0.982 50 D CA 1.460 55.472 54.000 0.019 0.000 0.828 50 D CB -0.455 40.355 40.800 0.017 0.000 0.967 50 D HN 0.198 nan 8.370 nan 0.000 0.464 51 M N -0.099 119.518 119.600 0.029 0.000 2.086 51 M HA -0.005 4.475 4.480 -0.000 0.000 0.261 51 M C 2.357 178.676 176.300 0.032 0.000 1.067 51 M CA 1.054 56.374 55.300 0.033 0.000 1.116 51 M CB -0.195 32.435 32.600 0.049 0.000 1.348 51 M HN 0.205 nan 8.290 nan 0.000 0.407 52 I N 0.599 121.193 120.570 0.040 0.000 2.335 52 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 52 I C 2.059 178.193 176.117 0.028 0.000 1.129 52 I CA 1.593 62.919 61.300 0.042 0.000 1.402 52 I CB -1.648 36.380 38.000 0.047 0.000 1.069 52 I HN 0.422 nan 8.210 nan 0.000 0.424 53 N N 1.396 120.109 118.700 0.021 0.000 2.120 53 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 53 N C 1.567 177.079 175.510 0.004 0.000 1.024 53 N CA 1.196 54.254 53.050 0.013 0.000 0.852 53 N CB -0.063 38.431 38.487 0.011 0.000 1.003 53 N HN 0.325 nan 8.380 nan 0.000 0.424 54 E N -0.975 119.226 120.200 0.001 0.000 2.533 54 E HA -0.040 4.310 4.350 -0.000 0.000 0.201 54 E C 0.277 176.862 176.600 -0.025 0.000 1.097 54 E CA 0.266 56.659 56.400 -0.011 0.000 0.887 54 E CB 0.334 30.028 29.700 -0.010 0.000 0.855 54 E HN 0.277 nan 8.360 nan 0.000 0.540 55 V N -0.643 119.261 119.914 -0.017 0.000 3.400 55 V HA -0.024 4.096 4.120 -0.000 0.000 0.281 55 V C 0.058 176.146 176.094 -0.011 0.000 1.617 55 V CA -0.221 62.060 62.300 -0.030 0.000 1.044 55 V CB 0.865 32.667 31.823 -0.033 0.000 0.858 55 V HN 0.032 nan 8.190 nan 0.000 0.425 56 D N 1.919 122.322 120.400 0.004 0.000 2.545 56 D HA 0.408 5.048 4.640 -0.000 0.000 0.227 56 D C 1.484 177.785 176.300 0.002 0.000 1.150 56 D CA 0.699 54.707 54.000 0.014 0.000 1.046 56 D CB 1.004 41.817 40.800 0.022 0.000 1.098 56 D HN 0.290 nan 8.370 nan 0.000 0.502 57 A N 3.387 126.202 122.820 -0.008 0.000 1.903 57 A HA -0.238 4.081 4.320 -0.000 0.000 0.219 57 A C 1.736 179.316 177.584 -0.007 0.000 1.191 57 A CA 1.983 54.011 52.037 -0.016 0.000 0.638 57 A CB -0.315 18.669 19.000 -0.027 0.000 0.823 57 A HN 0.638 nan 8.150 nan 0.000 0.451 58 D N -1.674 118.726 120.400 0.000 0.000 2.325 58 D HA 0.233 4.873 4.640 -0.000 0.000 0.225 58 D C 1.138 177.443 176.300 0.008 0.000 1.096 58 D CA 0.798 54.800 54.000 0.004 0.000 0.844 58 D CB -0.893 39.911 40.800 0.007 0.000 0.925 58 D HN 0.806 nan 8.370 nan 0.000 0.513 59 G N 2.650 111.455 108.800 0.009 0.000 2.244 59 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.274 59 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.274 59 G C 0.894 175.803 174.900 0.016 0.000 1.002 59 G CA 0.759 45.866 45.100 0.011 0.000 0.740 59 G HN 0.588 nan 8.290 nan 0.000 0.516 60 N N 0.261 118.973 118.700 0.020 0.000 2.521 60 N HA 0.246 4.986 4.740 -0.000 0.000 0.188 60 N C 1.773 177.300 175.510 0.027 0.000 1.146 60 N CA 1.367 54.431 53.050 0.023 0.000 0.893 60 N CB -0.319 38.184 38.487 0.027 0.000 0.975 60 N HN 1.581 nan 8.380 nan 0.000 0.451 61 G N -0.610 108.207 108.800 0.029 0.000 2.284 61 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.230 61 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.230 61 G C 0.214 175.138 174.900 0.042 0.000 1.021 61 G CA 0.519 45.638 45.100 0.031 0.000 0.619 61 G HN 0.828 nan 8.290 nan 0.000 0.510 62 T N -0.465 114.120 114.554 0.050 0.000 2.950 62 T HA 0.778 5.128 4.350 -0.000 0.000 0.288 62 T C -0.280 174.475 174.700 0.091 0.000 1.035 62 T CA -0.935 61.206 62.100 0.068 0.000 1.028 62 T CB 2.466 71.376 68.868 0.070 0.000 1.109 62 T HN 0.404 nan 8.240 nan 0.000 0.514 63 I N 3.022 123.668 120.570 0.127 0.000 2.339 63 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 63 I C -0.193 176.111 176.117 0.311 0.000 0.994 63 I CA -0.868 60.545 61.300 0.188 0.000 1.191 63 I CB 0.765 38.891 38.000 0.210 0.000 1.343 63 I HN 0.873 nan 8.210 nan 0.000 0.458 64 D N 4.202 124.746 120.400 0.241 0.000 2.387 64 D HA 0.162 4.802 4.640 -0.000 0.000 0.255 64 D C 0.921 177.237 176.300 0.028 0.000 1.081 64 D CA -0.624 53.509 54.000 0.221 0.000 0.994 64 D CB 0.872 41.732 40.800 0.099 0.000 1.127 64 D HN 0.310 nan 8.370 nan 0.000 0.513 65 F N 0.696 120.280 119.950 -0.610 0.000 2.120 65 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 65 F C -1.131 174.497 175.800 -0.287 0.000 1.095 65 F CA 0.728 58.166 58.000 -0.936 0.000 1.249 65 F CB -1.361 37.095 39.000 -0.907 0.000 0.995 65 F HN 0.295 nan 8.300 nan 0.000 0.480 66 P HA -0.201 nan 4.420 nan 0.000 0.215 66 P C 1.354 178.505 177.300 -0.247 0.000 1.157 66 P CA 2.419 65.350 63.100 -0.282 0.000 0.874 66 P CB -0.111 31.521 31.700 -0.114 0.000 0.790 67 E N -1.973 118.151 120.200 -0.127 0.000 2.150 67 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 67 E C 1.824 178.367 176.600 -0.095 0.000 0.985 67 E CA 0.743 57.095 56.400 -0.080 0.000 0.814 67 E CB -0.583 29.117 29.700 0.001 0.000 0.752 67 E HN 0.247 nan 8.360 nan 0.000 0.466 68 F N 1.276 121.089 119.950 -0.228 0.000 2.163 68 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 68 F C 2.023 177.576 175.800 -0.411 0.000 1.094 68 F CA 0.895 58.764 58.000 -0.217 0.000 1.290 68 F CB 0.015 39.029 39.000 0.023 0.000 1.017 68 F HN -0.062 nan 8.300 nan 0.000 0.483 69 L N -0.613 120.334 121.223 -0.460 0.000 2.056 69 L HA -0.206 4.133 4.340 -0.000 0.000 0.207 69 L C 2.268 178.858 176.870 -0.467 0.000 1.078 69 L CA 1.838 56.324 54.840 -0.590 0.000 0.749 69 L CB -0.685 40.912 42.059 -0.770 0.000 0.901 69 L HN 0.151 nan 8.230 nan 0.000 0.433 70 T N 0.020 114.361 114.554 -0.356 0.000 2.652 70 T HA -0.325 4.025 4.350 -0.000 0.000 0.267 70 T C 1.789 176.313 174.700 -0.293 0.000 1.039 70 T CA 2.064 64.007 62.100 -0.262 0.000 1.153 70 T CB -0.269 68.487 68.868 -0.188 0.000 0.863 70 T HN 0.397 nan 8.240 nan 0.000 0.428 71 M N 0.466 119.864 119.600 -0.337 0.000 2.082 71 M HA -0.148 4.332 4.480 -0.000 0.000 0.258 71 M C 2.004 178.039 176.300 -0.440 0.000 1.069 71 M CA 1.833 56.922 55.300 -0.353 0.000 1.102 71 M CB -0.280 32.085 32.600 -0.391 0.000 1.336 71 M HN 0.138 nan 8.290 nan 0.000 0.404 72 M N 0.512 119.708 119.600 -0.673 0.000 2.213 72 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 72 M C 2.451 178.451 176.300 -0.500 0.000 1.062 72 M CA 1.696 56.522 55.300 -0.789 0.000 1.105 72 M CB -1.906 29.765 32.600 -1.549 0.000 1.385 72 M HN 0.535 nan 8.290 nan 0.000 0.417 73 A N -0.027 122.558 122.820 -0.391 0.000 2.024 73 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 73 A C 1.724 179.215 177.584 -0.156 0.000 1.164 73 A CA 1.244 53.154 52.037 -0.211 0.000 0.643 73 A CB -0.584 18.312 19.000 -0.173 0.000 0.806 73 A HN 0.328 nan 8.150 nan 0.000 0.451 74 R N 0.552 120.943 120.500 -0.182 0.000 4.739 74 R HA 0.107 4.447 4.340 -0.000 0.000 0.203 74 R C 0.839 177.072 176.300 -0.111 0.000 2.125 74 R CA 0.119 56.140 56.100 -0.131 0.000 1.743 74 R CB -0.387 29.833 30.300 -0.134 0.000 1.271 74 R HN 0.268 nan 8.270 nan 0.000 0.746 75 K N 0.313 120.658 120.400 -0.092 0.000 2.504 75 K HA -0.071 4.249 4.320 -0.000 0.000 0.195 75 K C 1.308 177.879 176.600 -0.049 0.000 1.036 75 K CA 0.570 56.821 56.287 -0.060 0.000 0.984 75 K CB -0.002 32.485 32.500 -0.022 0.000 0.788 75 K HN 0.453 nan 8.250 nan 0.000 0.488 76 M N -0.872 118.698 119.600 -0.051 0.000 2.549 76 M HA 0.004 4.484 4.480 -0.000 0.000 0.260 76 M C 0.970 177.245 176.300 -0.040 0.000 1.076 76 M CA 0.931 56.206 55.300 -0.042 0.000 1.090 76 M CB -0.712 31.864 32.600 -0.041 0.000 1.418 76 M HN -0.205 nan 8.290 nan 0.000 0.486 77 K N 1.424 121.796 120.400 -0.046 0.000 2.168 77 K HA 0.657 4.977 4.320 -0.000 0.000 0.258 77 K C -0.183 176.396 176.600 -0.036 0.000 1.010 77 K CA 0.351 56.614 56.287 -0.039 0.000 0.929 77 K CB -0.544 31.930 32.500 -0.043 0.000 0.998 77 K HN 0.664 nan 8.250 nan 0.000 0.479 82 E N 1.023 121.277 120.200 0.090 0.000 2.516 82 E HA 0.004 4.354 4.350 -0.000 0.000 0.199 82 E C 0.659 177.345 176.600 0.144 0.000 1.069 82 E CA 0.613 57.099 56.400 0.143 0.000 0.876 82 E CB 0.182 29.952 29.700 0.117 0.000 0.843 82 E HN 0.455 nan 8.360 nan 0.000 0.530 83 E N -0.385 119.880 120.200 0.109 0.000 2.485 83 E HA 0.013 4.363 4.350 -0.000 0.000 0.213 83 E C 1.442 178.110 176.600 0.113 0.000 0.923 83 E CA 0.079 56.533 56.400 0.090 0.000 1.054 83 E CB 0.651 30.384 29.700 0.056 0.000 1.077 83 E HN 0.281 nan 8.360 nan 0.000 0.509 84 E N 0.433 120.708 120.200 0.125 0.000 2.140 84 E HA -0.015 4.334 4.350 -0.000 0.000 0.191 84 E C 1.775 178.498 176.600 0.205 0.000 0.973 84 E CA 0.313 56.793 56.400 0.133 0.000 0.829 84 E CB 0.340 30.099 29.700 0.098 0.000 0.781 84 E HN 0.012 nan 8.360 nan 0.000 0.466 85 I N 1.031 121.746 120.570 0.241 0.000 2.353 85 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 85 I C 2.468 178.912 176.117 0.545 0.000 1.119 85 I CA 0.839 62.363 61.300 0.374 0.000 1.417 85 I CB -0.910 37.269 38.000 0.298 0.000 1.078 85 I HN 0.090 nan 8.210 nan 0.000 0.421 86 R N 1.620 122.353 120.500 0.389 0.000 2.091 86 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 86 R C 2.156 178.594 176.300 0.231 0.000 1.136 86 R CA 1.680 57.926 56.100 0.243 0.000 0.959 86 R CB -0.397 29.933 30.300 0.050 0.000 0.856 86 R HN 0.232 nan 8.270 nan 0.000 0.437 87 E N -0.223 120.099 120.200 0.203 0.000 2.107 87 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 87 E C 1.688 178.411 176.600 0.205 0.000 0.982 87 E CA 1.481 57.974 56.400 0.155 0.000 0.809 87 E CB -0.353 29.418 29.700 0.119 0.000 0.756 87 E HN 0.356 nan 8.360 nan 0.000 0.459 88 A N 0.133 123.153 122.820 0.333 0.000 1.877 88 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 88 A C 2.225 180.079 177.584 0.451 0.000 1.186 88 A CA 1.532 53.848 52.037 0.465 0.000 0.620 88 A CB -1.117 18.282 19.000 0.664 0.000 0.822 88 A HN 0.448 nan 8.150 nan 0.000 0.443 89 F N 0.742 120.774 119.950 0.137 0.000 2.126 89 F HA -0.188 4.338 4.527 -0.000 0.000 0.299 89 F C 2.442 178.153 175.800 -0.148 0.000 1.096 89 F CA 1.943 59.647 58.000 -0.494 0.000 1.255 89 F CB -0.212 38.618 39.000 -0.285 0.000 0.997 89 F HN 0.115 nan 8.300 nan 0.000 0.479 90 R N -0.115 120.395 120.500 0.018 0.000 2.120 90 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 90 R C 2.352 178.585 176.300 -0.111 0.000 1.123 90 R CA 1.580 57.639 56.100 -0.068 0.000 0.975 90 R CB -0.920 29.387 30.300 0.012 0.000 0.866 90 R HN 0.463 nan 8.270 nan 0.000 0.446 91 V N -1.275 118.586 119.914 -0.088 0.000 2.515 91 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 91 V C 1.691 177.622 176.094 -0.271 0.000 1.058 91 V CA 1.530 63.721 62.300 -0.181 0.000 1.064 91 V CB -0.536 31.146 31.823 -0.236 0.000 0.675 91 V HN 0.034 nan 8.190 nan 0.000 0.461 92 F N 1.131 120.954 119.950 -0.211 0.000 2.147 92 F HA 0.227 4.754 4.527 -0.000 0.000 0.291 92 F C 1.504 177.123 175.800 -0.303 0.000 1.093 92 F CA 1.362 59.221 58.000 -0.236 0.000 1.263 92 F CB -0.367 38.446 39.000 -0.312 0.000 1.036 92 F HN 0.219 nan 8.300 nan 0.000 0.481 93 D N 0.748 120.954 120.400 -0.322 0.000 2.545 93 D HA 0.034 4.674 4.640 -0.000 0.000 0.227 93 D C 1.002 177.205 176.300 -0.162 0.000 1.150 93 D CA 0.298 54.097 54.000 -0.335 0.000 1.046 93 D CB 0.015 40.416 40.800 -0.665 0.000 1.098 93 D HN 0.132 nan 8.370 nan 0.000 0.502 94 K N 0.779 121.133 120.400 -0.077 0.000 2.097 94 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 94 K C 1.201 177.786 176.600 -0.025 0.000 1.050 94 K CA 1.436 57.697 56.287 -0.044 0.000 0.938 94 K CB 0.149 32.642 32.500 -0.012 0.000 0.718 94 K HN 0.400 nan 8.250 nan 0.000 0.442 95 D N -0.815 119.581 120.400 -0.007 0.000 2.349 95 D HA 0.007 4.647 4.640 -0.000 0.000 0.224 95 D C 0.985 177.290 176.300 0.008 0.000 1.029 95 D CA 0.667 54.672 54.000 0.008 0.000 0.879 95 D CB -0.040 40.776 40.800 0.027 0.000 0.906 95 D HN 0.212 nan 8.370 nan 0.000 0.528 96 G N 1.599 110.393 108.800 -0.010 0.000 2.179 96 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.257 96 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.257 96 G C 0.849 175.775 174.900 0.043 0.000 1.010 96 G CA 0.580 45.681 45.100 0.002 0.000 0.736 96 G HN 0.606 nan 8.290 nan 0.000 0.513 97 N N 0.333 119.078 118.700 0.074 0.000 2.461 97 N HA 0.292 5.032 4.740 -0.000 0.000 0.188 97 N C 1.671 177.293 175.510 0.188 0.000 1.134 97 N CA 1.074 54.209 53.050 0.142 0.000 0.878 97 N CB -0.277 38.313 38.487 0.173 0.000 0.972 97 N HN 1.636 nan 8.380 nan 0.000 0.456 98 G N -1.110 107.762 108.800 0.120 0.000 2.175 98 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 98 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 98 G C -0.699 174.070 174.900 -0.220 0.000 0.982 98 G CA 0.220 45.329 45.100 0.016 0.000 0.641 98 G HN 0.420 nan 8.290 nan 0.000 0.527 99 Y N -0.302 120.112 120.300 0.191 0.000 2.386 99 Y HA 0.636 5.185 4.550 -0.000 0.000 0.334 99 Y C 0.475 176.382 175.900 0.012 0.000 1.002 99 Y CA -1.136 57.051 58.100 0.146 0.000 1.068 99 Y CB 1.433 39.948 38.460 0.092 0.000 1.203 99 Y HN 0.101 nan 8.280 nan 0.000 0.443 100 I N 3.843 124.475 120.570 0.104 0.000 2.312 100 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 100 I C 0.230 176.386 176.117 0.064 0.000 1.031 100 I CA -0.245 61.043 61.300 -0.020 0.000 1.293 100 I CB 0.788 38.716 38.000 -0.120 0.000 1.403 100 I HN 0.648 nan 8.210 nan 0.000 0.484 101 S N 4.755 120.483 115.700 0.048 0.000 2.713 101 S HA 0.552 5.022 4.470 -0.000 0.000 0.283 101 S C 1.120 175.725 174.600 0.010 0.000 1.161 101 S CA -0.269 57.952 58.200 0.036 0.000 0.999 101 S CB 1.839 65.053 63.200 0.024 0.000 1.039 101 S HN 0.672 nan 8.310 nan 0.000 0.548 102 A N 1.145 123.963 122.820 -0.003 0.000 1.908 102 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 102 A C 2.342 179.887 177.584 -0.065 0.000 1.181 102 A CA 1.886 53.912 52.037 -0.018 0.000 0.627 102 A CB -1.694 17.296 19.000 -0.017 0.000 0.818 102 A HN 1.343 nan 8.150 nan 0.000 0.445 103 A N -0.300 122.460 122.820 -0.100 0.000 1.933 103 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 103 A C 1.924 179.284 177.584 -0.374 0.000 1.175 103 A CA 1.644 53.534 52.037 -0.245 0.000 0.628 103 A CB -0.474 18.423 19.000 -0.172 0.000 0.814 103 A HN 0.653 nan 8.150 nan 0.000 0.444 104 E N -0.839 119.291 120.200 -0.117 0.000 2.107 104 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 104 E C 1.932 178.579 176.600 0.079 0.000 0.982 104 E CA 1.039 57.445 56.400 0.011 0.000 0.809 104 E CB -0.219 29.516 29.700 0.058 0.000 0.756 104 E HN 0.502 nan 8.360 nan 0.000 0.459 105 L N 1.607 122.887 121.223 0.095 0.000 2.046 105 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 105 L C 2.390 179.335 176.870 0.126 0.000 1.077 105 L CA 1.744 56.710 54.840 0.211 0.000 0.747 105 L CB -0.362 41.771 42.059 0.123 0.000 0.896 105 L HN -0.070 nan 8.230 nan 0.000 0.432 106 R N -1.723 118.771 120.500 -0.009 0.000 2.091 106 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 106 R C 2.308 178.618 176.300 0.018 0.000 1.136 106 R CA 1.688 57.767 56.100 -0.036 0.000 0.959 106 R CB -0.444 29.773 30.300 -0.137 0.000 0.856 106 R HN 0.497 nan 8.270 nan 0.000 0.437 107 H N -0.240 118.851 119.070 0.034 0.000 2.387 107 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 107 H C 2.137 177.453 175.328 -0.020 0.000 1.099 107 H CA 1.706 57.755 56.048 0.002 0.000 1.315 107 H CB -0.248 29.509 29.762 -0.008 0.000 1.380 107 H HN 0.099 nan 8.280 nan 0.000 0.513 108 V N 0.640 120.613 119.914 0.099 0.000 2.548 108 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 108 V C 2.487 178.584 176.094 0.005 0.000 1.055 108 V CA 1.019 63.300 62.300 -0.031 0.000 1.065 108 V CB -0.320 31.368 31.823 -0.225 0.000 0.681 108 V HN 0.277 nan 8.190 nan 0.000 0.462 109 M N -0.257 119.386 119.600 0.071 0.000 2.175 109 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 109 M C 2.271 178.593 176.300 0.036 0.000 1.063 109 M CA 1.777 57.117 55.300 0.067 0.000 1.119 109 M CB -1.646 31.004 32.600 0.085 0.000 1.377 109 M HN 0.360 nan 8.290 nan 0.000 0.415 110 T N 1.211 115.793 114.554 0.047 0.000 2.674 110 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 110 T C 1.733 176.435 174.700 0.003 0.000 1.039 110 T CA 1.348 63.470 62.100 0.036 0.000 1.150 110 T CB -0.306 68.606 68.868 0.073 0.000 0.864 110 T HN 0.340 nan 8.240 nan 0.000 0.427 111 N N 1.265 119.960 118.700 -0.010 0.000 2.205 111 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 111 N C 1.671 177.144 175.510 -0.061 0.000 1.015 111 N CA 0.860 53.884 53.050 -0.043 0.000 0.862 111 N CB -0.358 38.091 38.487 -0.062 0.000 0.986 111 N HN 0.373 nan 8.380 nan 0.000 0.429 112 L N -0.005 121.182 121.223 -0.060 0.000 2.610 112 L HA 0.061 4.400 4.340 -0.000 0.000 0.232 112 L C 1.002 177.834 176.870 -0.064 0.000 1.149 112 L CA 0.201 54.990 54.840 -0.085 0.000 0.872 112 L CB -0.393 41.622 42.059 -0.072 0.000 0.992 112 L HN 0.189 nan 8.230 nan 0.000 0.447 113 G N 1.147 109.924 108.800 -0.037 0.000 2.225 113 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 113 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 113 G C -0.088 174.805 174.900 -0.011 0.000 1.060 113 G CA 0.297 45.382 45.100 -0.026 0.000 0.833 113 G HN 0.403 nan 8.290 nan 0.000 0.498 114 E N -0.029 120.173 120.200 0.004 0.000 2.158 114 E HA 0.700 5.049 4.350 -0.000 0.000 0.271 114 E C 0.231 176.845 176.600 0.023 0.000 0.911 114 E CA 0.120 56.532 56.400 0.019 0.000 0.767 114 E CB 0.811 30.534 29.700 0.037 0.000 1.120 114 E HN 0.725 nan 8.360 nan 0.000 0.405 115 K N 4.360 124.772 120.400 0.020 0.000 2.234 115 K HA 0.601 4.921 4.320 -0.000 0.000 0.277 115 K C -0.875 175.738 176.600 0.022 0.000 1.038 115 K CA -0.370 55.928 56.287 0.019 0.000 0.888 115 K CB 0.334 32.841 32.500 0.013 0.000 1.091 115 K HN 0.539 nan 8.250 nan 0.000 0.467 116 L N 1.942 123.179 121.223 0.023 0.000 2.408 116 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 116 L C 0.841 177.721 176.870 0.016 0.000 0.986 116 L CA -1.178 53.675 54.840 0.022 0.000 0.820 116 L CB 2.674 44.751 42.059 0.030 0.000 1.303 116 L HN 0.873 nan 8.230 nan 0.000 0.411 117 T N -3.184 111.377 114.554 0.013 0.000 2.918 117 T HA 0.068 4.417 4.350 -0.000 0.000 0.302 117 T C 0.672 175.376 174.700 0.007 0.000 1.045 117 T CA -0.597 61.508 62.100 0.009 0.000 1.114 117 T CB 0.921 69.794 68.868 0.007 0.000 0.965 117 T HN 0.526 nan 8.240 nan 0.000 0.540 118 D N 1.570 121.972 120.400 0.003 0.000 2.158 118 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 118 D C 1.901 178.202 176.300 0.002 0.000 0.995 118 D CA 1.469 55.469 54.000 -0.001 0.000 0.846 118 D CB -0.176 40.622 40.800 -0.003 0.000 0.941 118 D HN 0.750 nan 8.370 nan 0.000 0.456 119 E N 0.756 120.958 120.200 0.003 0.000 2.085 119 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 119 E C 2.010 178.613 176.600 0.006 0.000 0.994 119 E CA 0.929 57.331 56.400 0.004 0.000 0.801 119 E CB -0.216 29.486 29.700 0.003 0.000 0.743 119 E HN 0.463 nan 8.360 nan 0.000 0.453 120 E N -0.132 120.074 120.200 0.009 0.000 2.110 120 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 120 E C 2.007 178.616 176.600 0.016 0.000 0.988 120 E CA 1.078 57.486 56.400 0.013 0.000 0.804 120 E CB 0.022 29.732 29.700 0.016 0.000 0.745 120 E HN 0.067 nan 8.360 nan 0.000 0.458 121 V N 1.714 121.637 119.914 0.015 0.000 2.453 121 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 121 V C 1.514 177.615 176.094 0.012 0.000 1.048 121 V CA 1.777 64.087 62.300 0.017 0.000 1.049 121 V CB -0.353 31.475 31.823 0.007 0.000 0.672 121 V HN 0.179 nan 8.190 nan 0.000 0.457 122 D N -0.212 120.193 120.400 0.007 0.000 2.144 122 D HA -0.171 4.468 4.640 -0.000 0.000 0.199 122 D C 2.170 178.475 176.300 0.008 0.000 0.984 122 D CA 1.268 55.271 54.000 0.006 0.000 0.834 122 D CB -0.122 40.680 40.800 0.003 0.000 0.955 122 D HN 0.429 nan 8.370 nan 0.000 0.465 123 E N 0.262 120.467 120.200 0.008 0.000 2.051 123 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 123 E C 2.107 178.712 176.600 0.008 0.000 0.991 123 E CA 0.971 57.375 56.400 0.007 0.000 0.799 123 E CB -0.171 29.533 29.700 0.005 0.000 0.748 123 E HN 0.246 nan 8.360 nan 0.000 0.449 124 M N -0.273 119.334 119.600 0.012 0.000 2.086 124 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 124 M C 1.959 178.265 176.300 0.010 0.000 1.067 124 M CA 1.060 56.367 55.300 0.013 0.000 1.116 124 M CB -0.302 32.314 32.600 0.027 0.000 1.348 124 M HN 0.169 nan 8.290 nan 0.000 0.407 125 I N 0.015 120.594 120.570 0.014 0.000 2.208 125 I HA -0.282 3.887 4.170 -0.000 0.000 0.245 125 I C 2.483 178.612 176.117 0.021 0.000 1.097 125 I CA 1.575 62.886 61.300 0.019 0.000 1.363 125 I CB -1.172 36.841 38.000 0.021 0.000 1.051 125 I HN 0.371 nan 8.210 nan 0.000 0.413 126 R N 1.226 121.735 120.500 0.015 0.000 2.080 126 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 126 R C 2.427 178.733 176.300 0.009 0.000 1.137 126 R CA 2.454 58.561 56.100 0.012 0.000 0.943 126 R CB -0.312 29.992 30.300 0.008 0.000 0.846 126 R HN 0.449 nan 8.270 nan 0.000 0.431 127 E N -0.204 119.998 120.200 0.004 0.000 2.265 127 E HA -0.064 4.285 4.350 -0.000 0.000 0.196 127 E C 1.619 178.217 176.600 -0.003 0.000 0.996 127 E CA 1.280 57.678 56.400 -0.003 0.000 0.832 127 E CB -0.435 29.259 29.700 -0.010 0.000 0.756 127 E HN 0.683 nan 8.360 nan 0.000 0.491 128 A N 0.449 123.272 122.820 0.005 0.000 2.044 128 A HA 0.216 4.536 4.320 -0.000 0.000 0.213 128 A C 1.247 178.848 177.584 0.028 0.000 1.169 128 A CA 0.604 52.647 52.037 0.010 0.000 0.724 128 A CB 0.064 19.076 19.000 0.020 0.000 0.840 128 A HN 0.380 nan 8.150 nan 0.000 0.463 129 D N -0.403 120.019 120.400 0.036 0.000 2.455 129 D HA 0.250 4.889 4.640 -0.000 0.000 0.241 129 D C 0.792 177.112 176.300 0.033 0.000 1.138 129 D CA 0.400 54.428 54.000 0.048 0.000 0.877 129 D CB 0.404 41.232 40.800 0.046 0.000 1.187 129 D HN 0.290 nan 8.370 nan 0.000 0.451 130 I N 1.495 122.089 120.570 0.039 0.000 3.443 130 I HA 0.000 4.170 4.170 -0.000 0.000 0.277 130 I C 1.349 177.483 176.117 0.029 0.000 1.169 130 I CA -0.038 61.277 61.300 0.025 0.000 1.419 130 I CB 0.031 38.041 38.000 0.017 0.000 1.331 130 I HN 0.395 nan 8.210 nan 0.000 0.458 131 D N 1.035 121.461 120.400 0.042 0.000 2.347 131 D HA 0.015 4.655 4.640 -0.000 0.000 0.215 131 D C 1.617 177.938 176.300 0.034 0.000 0.976 131 D CA 0.999 55.024 54.000 0.041 0.000 0.884 131 D CB -0.173 40.661 40.800 0.058 0.000 0.915 131 D HN 0.388 nan 8.370 nan 0.000 0.526 132 G N 1.288 110.109 108.800 0.035 0.000 2.159 132 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.256 132 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.256 132 G C 0.703 175.616 174.900 0.022 0.000 0.977 132 G CA 0.526 45.641 45.100 0.025 0.000 0.652 132 G HN 0.535 nan 8.290 nan 0.000 0.531 133 D N 0.398 120.816 120.400 0.031 0.000 2.371 133 D HA 0.278 4.918 4.640 -0.000 0.000 0.221 133 D C 1.864 178.169 176.300 0.008 0.000 0.986 133 D CA 1.010 55.017 54.000 0.012 0.000 0.899 133 D CB -0.827 39.978 40.800 0.008 0.000 0.902 133 D HN 1.710 nan 8.370 nan 0.000 0.530 134 G N -0.374 108.442 108.800 0.026 0.000 2.136 134 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 134 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 134 G C -0.011 174.914 174.900 0.040 0.000 0.989 134 G CA 0.284 45.398 45.100 0.024 0.000 0.682 134 G HN 0.518 nan 8.290 nan 0.000 0.522 135 Q N -1.615 118.231 119.800 0.078 0.000 2.605 135 Q HA 0.674 5.014 4.340 -0.000 0.000 0.296 135 Q C -1.051 175.059 176.000 0.184 0.000 1.056 135 Q CA -1.000 54.882 55.803 0.132 0.000 0.778 135 Q CB 2.826 31.666 28.738 0.170 0.000 1.497 135 Q HN 0.268 nan 8.270 nan 0.000 0.443 136 V N 2.801 122.844 119.914 0.215 0.000 2.376 136 V HA 0.244 4.364 4.120 -0.000 0.000 0.287 136 V C -0.399 175.877 176.094 0.302 0.000 1.015 136 V CA -0.840 61.594 62.300 0.225 0.000 0.834 136 V CB 0.990 32.925 31.823 0.188 0.000 1.001 136 V HN 0.745 nan 8.190 nan 0.000 0.428 137 N N 3.324 122.156 118.700 0.221 0.000 2.447 137 N HA 0.149 4.889 4.740 -0.000 0.000 0.271 137 N C 0.902 176.421 175.510 0.015 0.000 1.226 137 N CA -0.645 52.431 53.050 0.043 0.000 0.980 137 N CB 0.542 38.921 38.487 -0.180 0.000 1.206 137 N HN 0.401 nan 8.380 nan 0.000 0.558 138 Y N -0.207 119.769 120.300 -0.541 0.000 2.114 138 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 138 Y C 2.245 177.972 175.900 -0.290 0.000 1.165 138 Y CA 2.501 60.069 58.100 -0.886 0.000 1.148 138 Y CB -0.441 37.466 38.460 -0.922 0.000 0.972 138 Y HN 0.811 nan 8.280 nan 0.000 0.504 139 E N 0.463 120.505 120.200 -0.263 0.000 2.130 139 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 139 E C 1.848 178.349 176.600 -0.166 0.000 0.998 139 E CA 2.171 58.431 56.400 -0.233 0.000 0.806 139 E CB -0.232 29.407 29.700 -0.101 0.000 0.738 139 E HN 0.710 nan 8.360 nan 0.000 0.459 140 E N -1.155 119.008 120.200 -0.063 0.000 2.216 140 E HA -0.077 4.272 4.350 -0.000 0.000 0.192 140 E C 1.699 178.311 176.600 0.019 0.000 0.988 140 E CA 0.425 56.821 56.400 -0.007 0.000 0.834 140 E CB -0.218 29.515 29.700 0.055 0.000 0.772 140 E HN 0.277 nan 8.360 nan 0.000 0.479 141 F N 1.605 121.483 119.950 -0.120 0.000 2.113 141 F HA -0.192 4.335 4.527 0.000 0.000 0.297 141 F C 2.014 177.732 175.800 -0.138 0.000 1.103 141 F CA 0.981 58.947 58.000 -0.057 0.000 1.248 141 F CB -0.252 38.819 39.000 0.119 0.000 0.999 141 F HN -0.220 nan 8.300 nan 0.000 0.475 142 V N 0.772 120.526 119.914 -0.267 0.000 2.220 142 V HA -0.370 3.750 4.120 -0.000 0.000 0.246 142 V C 2.342 178.284 176.094 -0.252 0.000 1.049 142 V CA 2.419 64.518 62.300 -0.335 0.000 1.003 142 V CB -1.107 30.466 31.823 -0.416 0.000 0.634 142 V HN 0.373 nan 8.190 nan 0.000 0.444 143 Q N -0.722 118.963 119.800 -0.191 0.000 2.248 143 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 143 Q C 2.146 178.067 176.000 -0.131 0.000 0.984 143 Q CA 1.826 57.549 55.803 -0.133 0.000 0.875 143 Q CB -0.367 28.314 28.738 -0.096 0.000 0.910 143 Q HN 0.657 nan 8.270 nan 0.000 0.433 144 M N 0.521 120.017 119.600 -0.173 0.000 2.549 144 M HA -0.059 4.421 4.480 -0.000 0.000 0.260 144 M C 0.839 177.037 176.300 -0.171 0.000 1.076 144 M CA 1.068 56.268 55.300 -0.167 0.000 1.090 144 M CB 0.292 32.764 32.600 -0.212 0.000 1.418 144 M HN 0.214 nan 8.290 nan 0.000 0.486 145 M N -0.638 118.846 119.600 -0.194 0.000 3.470 145 M HA 0.352 4.832 4.480 -0.000 0.000 0.454 145 M C -0.689 175.549 176.300 -0.103 0.000 1.631 145 M CA -0.502 54.714 55.300 -0.140 0.000 0.732 145 M CB 0.183 32.670 32.600 -0.188 0.000 1.454 145 M HN -0.041 nan 8.290 nan 0.000 0.521 146 T N 0.000 114.501 114.554 -0.089 0.000 3.816 146 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 146 T CA 0.000 62.059 62.100 -0.069 0.000 1.349 146 T CB 0.000 68.821 68.868 -0.079 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658