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 1acm_1_B DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.896 174.900 -0.007 0.000 0.946 8 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 9 V N -0.804 119.107 119.914 -0.005 0.000 3.648 9 V HA -0.051 4.069 4.120 -0.000 0.000 0.521 9 V C 0.639 176.731 176.094 -0.003 0.000 0.682 9 V CA 1.305 63.602 62.300 -0.005 0.000 2.077 9 V CB -0.119 31.698 31.823 -0.008 0.000 2.491 9 V HN 2.404 nan 8.190 nan 0.000 0.514 10 E N 1.527 121.726 120.200 -0.002 0.000 3.388 10 E HA 0.049 4.399 4.350 -0.000 0.000 0.340 10 E C 0.362 176.959 176.600 -0.005 0.000 0.735 10 E CA 1.418 57.816 56.400 -0.002 0.000 1.152 10 E CB 0.079 29.775 29.700 -0.007 0.000 0.865 10 E HN 1.819 nan 8.360 nan 0.000 0.490 11 A N 4.221 127.044 122.820 0.005 0.000 2.327 11 A HA 0.648 4.968 4.320 -0.000 0.000 0.255 11 A C 0.278 177.831 177.584 -0.052 0.000 1.099 11 A CA 0.189 52.231 52.037 0.009 0.000 0.801 11 A CB 0.527 19.567 19.000 0.066 0.000 1.062 11 A HN 0.785 nan 8.150 nan 0.000 0.496 12 I N -0.934 119.561 120.570 -0.125 0.000 2.785 12 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 12 I C 0.285 176.094 176.117 -0.512 0.000 1.446 12 I CA -0.499 60.659 61.300 -0.236 0.000 1.028 12 I CB 1.872 39.773 38.000 -0.165 0.000 1.349 12 I HN 0.910 nan 8.210 nan 0.000 0.438 13 K N 5.370 125.422 120.400 -0.580 0.000 2.102 13 K HA 0.327 4.647 4.320 -0.000 0.000 0.208 13 K C 0.256 176.613 176.600 -0.405 0.000 1.027 13 K CA 0.332 56.132 56.287 -0.811 0.000 0.958 13 K CB 0.397 32.575 32.500 -0.536 0.000 0.819 13 K HN 0.487 nan 8.250 nan 0.000 0.453 14 R N -0.133 120.202 120.500 -0.275 0.000 2.686 14 R HA 0.443 4.783 4.340 -0.000 0.000 0.286 14 R C -0.540 175.524 176.300 -0.395 0.000 0.969 14 R CA 0.044 56.001 56.100 -0.238 0.000 0.898 14 R CB 1.945 32.198 30.300 -0.079 0.000 1.183 14 R HN 0.673 nan 8.270 nan 0.000 0.456 15 G N 0.570 108.957 108.800 -0.689 0.000 2.334 15 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.249 15 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.249 15 G C -1.400 173.141 174.900 -0.598 0.000 1.327 15 G CA -0.696 43.950 45.100 -0.757 0.000 0.979 15 G HN 0.430 nan 8.290 nan 0.000 0.471 16 T N -0.317 114.032 114.554 -0.342 0.000 2.863 16 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 16 T C -1.075 173.552 174.700 -0.122 0.000 1.009 16 T CA -0.037 61.948 62.100 -0.192 0.000 0.989 16 T CB 1.909 70.703 68.868 -0.123 0.000 1.004 16 T HN 1.664 nan 8.240 nan 0.000 0.455 17 V N 4.589 124.456 119.914 -0.078 0.000 2.419 17 V HA 0.545 4.665 4.120 -0.000 0.000 0.287 17 V C -1.038 175.046 176.094 -0.018 0.000 1.017 17 V CA -0.879 61.392 62.300 -0.048 0.000 0.844 17 V CB 0.463 32.260 31.823 -0.045 0.000 1.011 17 V HN 0.866 nan 8.190 nan 0.000 0.429 18 I N 6.513 127.076 120.570 -0.011 0.000 2.294 18 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 18 I C 0.141 176.274 176.117 0.028 0.000 1.098 18 I CA 0.036 61.342 61.300 0.010 0.000 1.277 18 I CB 0.717 38.719 38.000 0.004 0.000 1.434 18 I HN 0.760 nan 8.210 nan 0.000 0.498 19 D N 3.873 124.307 120.400 0.056 0.000 2.384 19 D HA 0.313 4.953 4.640 -0.000 0.000 0.250 19 D C 0.283 176.676 176.300 0.155 0.000 1.029 19 D CA -0.341 53.700 54.000 0.068 0.000 0.990 19 D CB 0.730 41.577 40.800 0.078 0.000 1.175 19 D HN 0.542 nan 8.370 nan 0.000 0.532 20 H N -1.240 117.839 119.070 0.015 0.000 3.080 20 H HA -0.148 4.408 4.556 -0.000 0.000 0.254 20 H C -0.306 175.040 175.328 0.029 0.000 1.179 20 H CA 0.655 56.715 56.048 0.019 0.000 1.144 20 H CB -1.751 28.020 29.762 0.016 0.000 1.261 20 H HN 0.351 nan 8.280 nan 0.000 0.333 21 I N 1.845 122.473 120.570 0.097 0.000 2.618 21 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 21 I C -1.706 174.461 176.117 0.083 0.000 1.146 21 I CA -1.469 59.887 61.300 0.094 0.000 1.425 21 I CB 0.531 38.579 38.000 0.079 0.000 1.383 21 I HN -0.068 nan 8.210 nan 0.000 0.562 22 P HA 0.038 nan 4.420 nan 0.000 0.269 22 P C -0.585 176.758 177.300 0.071 0.000 1.209 22 P CA -0.298 62.850 63.100 0.079 0.000 0.776 22 P CB 0.541 32.293 31.700 0.087 0.000 0.876 23 A N 2.968 125.820 122.820 0.052 0.000 2.567 23 A HA 0.025 4.345 4.320 -0.000 0.000 0.240 23 A C 0.814 178.430 177.584 0.053 0.000 1.053 23 A CA 0.553 52.615 52.037 0.042 0.000 0.755 23 A CB -0.769 18.247 19.000 0.027 0.000 0.978 23 A HN 0.588 nan 8.150 nan 0.000 0.507 24 Q N -0.005 119.826 119.800 0.052 0.000 2.374 24 Q HA -0.201 4.139 4.340 -0.000 0.000 0.218 24 Q C 0.570 176.633 176.000 0.105 0.000 0.691 24 Q CA 1.841 57.680 55.803 0.060 0.000 1.340 24 Q CB -2.057 26.704 28.738 0.038 0.000 1.498 24 Q HN 0.809 nan 8.270 nan 0.000 0.739 25 I N -2.248 118.388 120.570 0.111 0.000 3.526 25 I HA 0.086 4.256 4.170 -0.000 0.000 0.294 25 I C 2.097 178.291 176.117 0.128 0.000 1.229 25 I CA 0.717 62.095 61.300 0.131 0.000 1.408 25 I CB -0.057 38.029 38.000 0.144 0.000 1.127 25 I HN 0.317 nan 8.210 nan 0.000 0.439 26 G N 1.349 110.223 108.800 0.123 0.000 2.469 26 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.219 26 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.219 26 G C 1.561 176.549 174.900 0.146 0.000 1.150 26 G CA 0.675 45.844 45.100 0.116 0.000 0.763 26 G HN 0.283 nan 8.290 nan 0.000 0.561 27 F N 1.741 121.694 119.950 0.004 0.000 2.075 27 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 27 F C 2.734 178.518 175.800 -0.027 0.000 1.113 27 F CA 1.825 59.820 58.000 -0.009 0.000 1.218 27 F CB -0.263 38.731 39.000 -0.011 0.000 0.984 27 F HN 0.077 nan 8.300 nan 0.000 0.472 28 K N 0.178 120.592 120.400 0.024 0.000 2.044 28 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 28 K C 2.055 178.523 176.600 -0.219 0.000 1.049 28 K CA 2.113 58.322 56.287 -0.130 0.000 0.927 28 K CB -0.577 31.885 32.500 -0.062 0.000 0.713 28 K HN 0.343 nan 8.250 nan 0.000 0.443 29 L N 0.603 121.767 121.223 -0.098 0.000 2.141 29 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 29 L C 2.188 179.051 176.870 -0.011 0.000 1.094 29 L CA 0.333 55.172 54.840 -0.002 0.000 0.763 29 L CB -0.384 41.731 42.059 0.094 0.000 0.908 29 L HN 0.163 nan 8.230 nan 0.000 0.437 30 L N -0.078 121.091 121.223 -0.091 0.000 2.083 30 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 30 L C 2.773 179.541 176.870 -0.169 0.000 1.083 30 L CA 2.054 56.828 54.840 -0.109 0.000 0.752 30 L CB -1.230 40.745 42.059 -0.139 0.000 0.899 30 L HN 0.392 nan 8.230 nan 0.000 0.433 31 S N -0.786 114.737 115.700 -0.295 0.000 2.341 31 S HA -0.124 4.346 4.470 -0.000 0.000 0.216 31 S C 1.978 176.424 174.600 -0.257 0.000 1.034 31 S CA 0.343 58.363 58.200 -0.301 0.000 0.964 31 S CB -0.868 62.077 63.200 -0.425 0.000 0.882 31 S HN 0.211 nan 8.310 nan 0.000 0.469 32 L N 0.788 121.800 121.223 -0.351 0.000 2.013 32 L HA 0.050 4.390 4.340 -0.000 0.000 0.212 32 L C 1.181 177.700 176.870 -0.585 0.000 1.073 32 L CA 1.718 56.234 54.840 -0.540 0.000 0.753 32 L CB -0.666 40.873 42.059 -0.866 0.000 0.890 32 L HN 0.329 nan 8.230 nan 0.000 0.432 33 F N -0.455 119.419 119.950 -0.126 0.000 2.730 33 F HA 0.232 4.759 4.527 -0.000 0.000 0.295 33 F C 1.161 176.925 175.800 -0.060 0.000 1.143 33 F CA -0.454 57.505 58.000 -0.068 0.000 1.367 33 F CB -0.594 38.377 39.000 -0.048 0.000 0.970 33 F HN -0.077 nan 8.300 nan 0.000 0.514 34 K N -0.037 120.365 120.400 0.004 0.000 2.971 34 K HA -0.258 4.062 4.320 -0.000 0.000 0.265 34 K C 1.164 177.770 176.600 0.011 0.000 1.052 34 K CA 0.304 56.586 56.287 -0.009 0.000 0.780 34 K CB -1.463 31.037 32.500 -0.000 0.000 1.214 34 K HN 0.475 nan 8.250 nan 0.000 0.478 35 L N -0.801 120.439 121.223 0.029 0.000 2.263 35 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 35 L C 2.386 179.257 176.870 0.002 0.000 1.111 35 L CA 1.874 56.728 54.840 0.024 0.000 0.773 35 L CB -0.504 41.574 42.059 0.031 0.000 0.906 35 L HN 0.307 nan 8.230 nan 0.000 0.439 36 T N -1.201 113.344 114.554 -0.014 0.000 3.067 36 T HA -0.103 4.247 4.350 -0.000 0.000 0.261 36 T C 0.980 175.673 174.700 -0.011 0.000 1.110 36 T CA 0.193 62.284 62.100 -0.016 0.000 1.113 36 T CB -0.067 68.782 68.868 -0.032 0.000 0.917 36 T HN 0.238 nan 8.240 nan 0.000 0.499 37 E N 1.922 122.116 120.200 -0.010 0.000 1.972 37 E HA 0.200 4.550 4.350 -0.000 0.000 0.292 37 E C -0.435 176.165 176.600 0.001 0.000 1.193 37 E CA -0.176 56.221 56.400 -0.006 0.000 1.228 37 E CB -0.107 29.589 29.700 -0.007 0.000 1.167 37 E HN 0.207 nan 8.360 nan 0.000 0.479 38 T N 0.425 114.979 114.554 0.000 0.000 2.843 38 T HA 0.101 4.450 4.350 -0.000 0.000 0.302 38 T C -0.224 174.477 174.700 0.001 0.000 1.232 38 T CA -0.695 61.407 62.100 0.003 0.000 1.009 38 T CB 1.138 70.007 68.868 0.002 0.000 1.254 38 T HN 0.370 nan 8.240 nan 0.000 0.504 39 D N 0.958 121.360 120.400 0.003 0.000 2.349 39 D HA 0.130 4.770 4.640 -0.000 0.000 0.214 39 D C 0.327 176.626 176.300 -0.001 0.000 1.063 39 D CA -0.090 53.911 54.000 0.002 0.000 0.847 39 D CB 0.583 41.385 40.800 0.004 0.000 0.933 39 D HN 0.237 nan 8.370 nan 0.000 0.513 40 Q N 0.580 120.378 119.800 -0.004 0.000 2.180 40 Q HA 0.305 4.645 4.340 -0.000 0.000 0.241 40 Q C -0.150 175.842 176.000 -0.015 0.000 0.970 40 Q CA -0.633 55.163 55.803 -0.011 0.000 0.919 40 Q CB 1.660 30.388 28.738 -0.017 0.000 1.222 40 Q HN -0.045 nan 8.270 nan 0.000 0.482 41 R N 1.642 122.129 120.500 -0.022 0.000 2.296 41 R HA 0.289 4.629 4.340 -0.000 0.000 0.323 41 R C -0.901 175.381 176.300 -0.029 0.000 1.067 41 R CA 0.144 56.230 56.100 -0.023 0.000 0.946 41 R CB -0.176 30.108 30.300 -0.027 0.000 0.991 41 R HN 0.590 nan 8.270 nan 0.000 0.448 42 I N 3.123 123.681 120.570 -0.020 0.000 2.530 42 I HA 0.273 4.443 4.170 -0.000 0.000 0.297 42 I C 0.031 176.140 176.117 -0.012 0.000 1.011 42 I CA -0.840 60.448 61.300 -0.020 0.000 1.107 42 I CB 2.435 40.428 38.000 -0.011 0.000 1.285 42 I HN 0.597 nan 8.210 nan 0.000 0.436 43 T N 3.581 118.126 114.554 -0.014 0.000 2.848 43 T HA 0.768 5.118 4.350 -0.000 0.000 0.285 43 T C -0.694 174.006 174.700 0.000 0.000 0.995 43 T CA -0.623 61.473 62.100 -0.007 0.000 0.970 43 T CB 1.553 70.413 68.868 -0.012 0.000 0.976 43 T HN 0.304 nan 8.240 nan 0.000 0.441 44 I N 1.889 122.465 120.570 0.011 0.000 2.509 44 I HA 0.639 4.809 4.170 -0.000 0.000 0.293 44 I C 0.546 176.672 176.117 0.016 0.000 1.020 44 I CA -1.012 60.301 61.300 0.021 0.000 1.088 44 I CB 2.288 40.315 38.000 0.045 0.000 1.267 44 I HN 0.954 nan 8.210 nan 0.000 0.430 45 G N 6.802 115.608 108.800 0.011 0.000 2.788 45 G HA2 0.636 4.596 3.960 -0.000 0.000 0.327 45 G HA3 0.636 4.596 3.960 -0.000 0.000 0.327 45 G C -0.753 174.151 174.900 0.006 0.000 1.249 45 G CA -0.344 44.758 45.100 0.003 0.000 1.063 45 G HN 0.388 nan 8.290 nan 0.000 0.497 46 L N 1.769 122.996 121.223 0.007 0.000 2.350 46 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 46 L C 0.827 177.693 176.870 -0.006 0.000 1.099 46 L CA -0.572 54.272 54.840 0.006 0.000 0.808 46 L CB 1.067 43.125 42.059 -0.002 0.000 1.149 46 L HN 0.631 nan 8.230 nan 0.000 0.442 47 N N 0.391 119.088 118.700 -0.005 0.000 2.713 47 N HA -0.215 4.525 4.740 -0.000 0.000 0.251 47 N C -0.760 174.743 175.510 -0.012 0.000 1.117 47 N CA 0.997 54.041 53.050 -0.009 0.000 0.770 47 N CB -1.391 37.087 38.487 -0.015 0.000 1.137 47 N HN 0.424 nan 8.380 nan 0.000 0.566 48 L N -1.666 119.548 121.223 -0.015 0.000 2.331 48 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 48 L C -1.938 174.916 176.870 -0.025 0.000 1.106 48 L CA -1.781 53.048 54.840 -0.019 0.000 0.824 48 L CB -0.074 41.973 42.059 -0.020 0.000 1.142 48 L HN -0.123 nan 8.230 nan 0.000 0.443 49 P HA -0.041 nan 4.420 nan 0.000 0.261 49 P C -0.009 177.270 177.300 -0.035 0.000 1.173 49 P CA 0.401 63.488 63.100 -0.022 0.000 0.760 49 P CB 0.957 32.648 31.700 -0.015 0.000 0.783 50 S N 2.859 118.537 115.700 -0.036 0.000 2.541 50 S HA 0.340 4.810 4.470 -0.000 0.000 0.219 50 S C 1.490 176.074 174.600 -0.027 0.000 1.025 50 S CA 1.079 59.245 58.200 -0.056 0.000 0.917 50 S CB -0.654 62.506 63.200 -0.067 0.000 0.859 50 S HN 0.612 nan 8.310 nan 0.000 0.584 51 G N 2.041 110.837 108.800 -0.007 0.000 3.597 51 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.202 51 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.202 51 G C 0.867 175.781 174.900 0.022 0.000 1.702 51 G CA 0.666 45.770 45.100 0.007 0.000 1.354 51 G HN 0.625 nan 8.290 nan 0.000 0.609 52 E N 0.362 120.586 120.200 0.040 0.000 2.086 52 E HA -0.051 4.299 4.350 -0.000 0.000 0.205 52 E C 1.761 178.397 176.600 0.059 0.000 1.027 52 E CA 1.896 58.335 56.400 0.066 0.000 0.830 52 E CB -0.020 29.761 29.700 0.136 0.000 0.751 52 E HN 0.478 nan 8.360 nan 0.000 0.456 53 M N 0.201 119.837 119.600 0.060 0.000 2.952 53 M HA 0.344 4.824 4.480 -0.000 0.000 0.259 53 M C 0.593 176.911 176.300 0.031 0.000 1.306 53 M CA 0.346 55.675 55.300 0.048 0.000 0.626 53 M CB 0.025 32.664 32.600 0.066 0.000 1.423 53 M HN 0.347 nan 8.290 nan 0.000 0.459 54 G N 2.631 111.444 108.800 0.021 0.000 4.862 54 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.344 54 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.344 54 G C 0.320 175.221 174.900 0.002 0.000 1.365 54 G CA 0.593 45.699 45.100 0.011 0.000 1.066 54 G HN 0.603 nan 8.290 nan 0.000 0.808 55 R N 1.354 121.855 120.500 0.003 0.000 2.532 55 R HA 0.550 4.890 4.340 -0.000 0.000 0.297 55 R C 0.131 176.426 176.300 -0.009 0.000 0.984 55 R CA -0.157 55.939 56.100 -0.006 0.000 0.884 55 R CB 1.277 31.576 30.300 -0.002 0.000 1.182 55 R HN 0.783 nan 8.270 nan 0.000 0.442 56 K N 1.781 122.163 120.400 -0.030 0.000 2.354 56 K HA 0.504 4.824 4.320 -0.000 0.000 0.238 56 K C -1.087 175.501 176.600 -0.019 0.000 1.068 56 K CA -0.911 55.355 56.287 -0.034 0.000 0.925 56 K CB 1.328 33.763 32.500 -0.108 0.000 1.286 56 K HN 0.322 nan 8.250 nan 0.000 0.500 57 D N 0.004 120.399 120.400 -0.008 0.000 2.756 57 D HA 0.558 5.198 4.640 -0.000 0.000 0.226 57 D C -1.674 174.631 176.300 0.008 0.000 1.186 57 D CA -0.545 53.461 54.000 0.010 0.000 0.845 57 D CB 1.800 42.621 40.800 0.035 0.000 1.610 57 D HN 0.625 nan 8.370 nan 0.000 0.465 58 L N -0.367 120.862 121.223 0.009 0.000 2.710 58 L HA 0.677 5.017 4.340 -0.000 0.000 0.260 58 L C -1.701 175.175 176.870 0.010 0.000 0.993 58 L CA -0.799 54.046 54.840 0.008 0.000 0.877 58 L CB 1.591 43.642 42.059 -0.013 0.000 1.461 58 L HN 0.282 nan 8.230 nan 0.000 0.413 59 I N 1.260 121.835 120.570 0.008 0.000 2.436 59 I HA 0.511 4.680 4.170 -0.000 0.000 0.289 59 I C -0.789 175.319 176.117 -0.015 0.000 1.010 59 I CA -0.628 60.673 61.300 0.002 0.000 1.098 59 I CB 1.984 39.990 38.000 0.009 0.000 1.266 59 I HN 0.558 nan 8.210 nan 0.000 0.434 60 K N 7.094 127.480 120.400 -0.024 0.000 2.316 60 K HA 0.565 4.885 4.320 -0.000 0.000 0.267 60 K C -0.840 175.728 176.600 -0.053 0.000 1.025 60 K CA -0.086 56.174 56.287 -0.045 0.000 0.896 60 K CB 0.983 33.453 32.500 -0.048 0.000 1.124 60 K HN 0.457 nan 8.250 nan 0.000 0.451 61 I N 1.963 122.492 120.570 -0.069 0.000 2.307 61 I HA 0.211 4.380 4.170 -0.000 0.000 0.289 61 I C 0.245 176.293 176.117 -0.114 0.000 1.021 61 I CA -0.667 60.590 61.300 -0.072 0.000 1.224 61 I CB 1.113 39.077 38.000 -0.060 0.000 1.376 61 I HN 0.521 nan 8.210 nan 0.000 0.470 62 E N 6.997 127.135 120.200 -0.104 0.000 2.289 62 E HA 0.144 4.494 4.350 -0.000 0.000 0.278 62 E C 0.143 176.666 176.600 -0.127 0.000 1.032 62 E CA -0.106 56.213 56.400 -0.134 0.000 0.854 62 E CB 0.508 30.145 29.700 -0.106 0.000 1.046 62 E HN 0.665 nan 8.360 nan 0.000 0.409 63 N N 2.005 120.593 118.700 -0.186 0.000 2.878 63 N HA -0.154 4.586 4.740 -0.000 0.000 0.247 63 N C -0.874 174.608 175.510 -0.047 0.000 1.021 63 N CA 1.343 54.320 53.050 -0.121 0.000 0.873 63 N CB -1.234 37.239 38.487 -0.024 0.000 1.128 63 N HN 0.654 nan 8.380 nan 0.000 0.571 64 T N -1.699 112.778 114.554 -0.129 0.000 2.841 64 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 64 T C -0.487 174.184 174.700 -0.048 0.000 1.000 64 T CA -0.635 61.478 62.100 0.022 0.000 0.977 64 T CB 1.558 70.428 68.868 0.004 0.000 0.979 64 T HN 0.065 nan 8.240 nan 0.000 0.446 65 F N 1.112 121.053 119.950 -0.016 0.000 2.546 65 F HA 0.632 5.159 4.527 -0.000 0.000 0.320 65 F C -0.021 175.768 175.800 -0.018 0.000 1.076 65 F CA -1.545 56.445 58.000 -0.017 0.000 0.928 65 F CB 1.628 40.619 39.000 -0.014 0.000 1.189 65 F HN 0.439 nan 8.300 nan 0.000 0.465 66 L N 1.648 122.958 121.223 0.145 0.000 2.360 66 L HA 0.557 4.896 4.340 -0.000 0.000 0.271 66 L C 0.535 177.443 176.870 0.063 0.000 1.057 66 L CA -0.820 54.060 54.840 0.068 0.000 0.803 66 L CB 1.495 43.559 42.059 0.008 0.000 1.207 66 L HN 0.771 nan 8.230 nan 0.000 0.445 67 S N -0.150 115.568 115.700 0.031 0.000 2.641 67 S HA 0.090 4.560 4.470 -0.000 0.000 0.261 67 S C 0.829 175.433 174.600 0.007 0.000 1.257 67 S CA -0.334 57.877 58.200 0.018 0.000 0.983 67 S CB 1.301 64.507 63.200 0.011 0.000 0.990 67 S HN 0.756 nan 8.310 nan 0.000 0.572 68 E N 0.577 120.779 120.200 0.004 0.000 2.028 68 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 68 E C 1.652 178.247 176.600 -0.009 0.000 0.988 68 E CA 1.642 58.040 56.400 -0.002 0.000 0.799 68 E CB -0.487 29.213 29.700 -0.001 0.000 0.755 68 E HN 0.895 nan 8.360 nan 0.000 0.447 69 D N -0.202 120.197 120.400 -0.003 0.000 2.157 69 D HA -0.289 4.351 4.640 -0.000 0.000 0.191 69 D C 1.964 178.256 176.300 -0.013 0.000 1.004 69 D CA 2.045 56.046 54.000 0.001 0.000 0.854 69 D CB -0.126 40.680 40.800 0.011 0.000 0.936 69 D HN 0.133 nan 8.370 nan 0.000 0.446 70 Q N -0.130 119.653 119.800 -0.028 0.000 2.020 70 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 70 Q C 2.518 178.429 176.000 -0.149 0.000 0.982 70 Q CA 1.482 57.235 55.803 -0.084 0.000 0.838 70 Q CB -0.553 28.137 28.738 -0.081 0.000 0.899 70 Q HN 0.262 nan 8.270 nan 0.000 0.423 71 V N 1.670 121.526 119.914 -0.096 0.000 2.317 71 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 71 V C 1.609 177.653 176.094 -0.083 0.000 1.065 71 V CA 2.202 64.448 62.300 -0.090 0.000 1.049 71 V CB -0.614 31.183 31.823 -0.042 0.000 0.651 71 V HN 0.442 nan 8.190 nan 0.000 0.450 72 D N -0.739 119.630 120.400 -0.052 0.000 2.144 72 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 72 D C 2.275 178.564 176.300 -0.019 0.000 0.984 72 D CA 1.141 55.125 54.000 -0.028 0.000 0.834 72 D CB -0.182 40.612 40.800 -0.009 0.000 0.955 72 D HN 0.567 nan 8.370 nan 0.000 0.465 73 Q N 0.198 119.977 119.800 -0.036 0.000 2.234 73 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 73 Q C 2.366 178.407 176.000 0.068 0.000 0.980 73 Q CA 0.588 56.412 55.803 0.035 0.000 0.869 73 Q CB -0.065 28.681 28.738 0.014 0.000 0.912 73 Q HN 0.375 nan 8.270 nan 0.000 0.436 74 L N -0.219 120.955 121.223 -0.083 0.000 2.362 74 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 74 L C 2.275 179.217 176.870 0.121 0.000 1.134 74 L CA 0.385 55.267 54.840 0.070 0.000 0.807 74 L CB -0.546 41.496 42.059 -0.029 0.000 0.927 74 L HN 0.174 nan 8.230 nan 0.000 0.447 75 A N 0.140 122.976 122.820 0.026 0.000 2.125 75 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 75 A C 2.047 179.566 177.584 -0.107 0.000 1.156 75 A CA 1.158 53.180 52.037 -0.024 0.000 0.671 75 A CB -0.403 18.575 19.000 -0.036 0.000 0.794 75 A HN 0.371 nan 8.150 nan 0.000 0.459 76 L N -2.326 118.763 121.223 -0.224 0.000 2.492 76 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 76 L C 1.745 178.225 176.870 -0.650 0.000 1.132 76 L CA 0.942 55.503 54.840 -0.466 0.000 0.850 76 L CB -0.318 41.417 42.059 -0.540 0.000 0.966 76 L HN 0.505 nan 8.230 nan 0.000 0.454 77 Y N -1.278 119.111 120.300 0.147 0.000 2.569 77 Y HA 0.468 5.018 4.550 0.000 0.000 0.278 77 Y C 1.431 177.394 175.900 0.105 0.000 1.130 77 Y CA -0.226 57.961 58.100 0.145 0.000 1.280 77 Y CB -0.215 38.346 38.460 0.169 0.000 1.379 77 Y HN -0.134 nan 8.280 nan 0.000 0.508 78 A N 2.021 124.971 122.820 0.217 0.000 3.047 78 A HA 0.382 4.702 4.320 -0.000 0.000 0.337 78 A C -2.000 175.628 177.584 0.074 0.000 1.143 78 A CA -1.311 50.811 52.037 0.141 0.000 0.905 78 A CB -0.198 18.896 19.000 0.156 0.000 1.088 78 A HN 0.090 nan 8.150 nan 0.000 0.488 79 P HA -0.206 nan 4.420 nan 0.000 0.216 79 P C 0.906 178.206 177.300 0.000 0.000 1.150 79 P CA 1.328 64.429 63.100 0.001 0.000 0.837 79 P CB 0.266 31.954 31.700 -0.019 0.000 0.786 80 Q N -0.184 119.622 119.800 0.010 0.000 2.222 80 Q HA 0.307 4.647 4.340 -0.000 0.000 0.206 80 Q C 0.544 176.541 176.000 -0.004 0.000 0.877 80 Q CA -0.588 55.209 55.803 -0.010 0.000 0.958 80 Q CB -0.971 27.760 28.738 -0.011 0.000 1.075 80 Q HN 0.054 nan 8.270 nan 0.000 0.483 81 A N 1.048 123.888 122.820 0.032 0.000 2.409 81 A HA 0.459 4.779 4.320 -0.000 0.000 0.246 81 A C -0.178 177.420 177.584 0.023 0.000 1.099 81 A CA 0.395 52.468 52.037 0.060 0.000 0.789 81 A CB 0.145 19.181 19.000 0.061 0.000 1.053 81 A HN 0.365 nan 8.150 nan 0.000 0.503 82 T N 0.727 115.312 114.554 0.051 0.000 2.985 82 T HA 0.449 4.799 4.350 -0.000 0.000 0.315 82 T C -0.381 174.340 174.700 0.035 0.000 1.001 82 T CA -0.469 61.644 62.100 0.022 0.000 1.016 82 T CB 0.740 69.615 68.868 0.010 0.000 0.993 82 T HN 0.472 nan 8.240 nan 0.000 0.454 83 V N 3.457 123.379 119.914 0.013 0.000 2.881 83 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 83 V C 0.395 176.495 176.094 0.010 0.000 1.070 83 V CA -0.466 61.838 62.300 0.007 0.000 1.074 83 V CB 1.310 33.131 31.823 -0.003 0.000 1.012 83 V HN 0.975 nan 8.190 nan 0.000 0.482 84 N N 1.765 120.467 118.700 0.003 0.000 2.493 84 N HA 0.518 5.258 4.740 -0.000 0.000 0.279 84 N C -1.179 174.323 175.510 -0.015 0.000 1.082 84 N CA -0.746 52.307 53.050 0.004 0.000 0.963 84 N CB 1.437 39.928 38.487 0.006 0.000 1.627 84 N HN 0.571 nan 8.380 nan 0.000 0.499 85 R N 1.988 122.493 120.500 0.009 0.000 2.514 85 R HA 0.607 4.947 4.340 -0.000 0.000 0.301 85 R C -1.069 175.236 176.300 0.008 0.000 0.962 85 R CA -0.583 55.516 56.100 -0.001 0.000 0.882 85 R CB 1.124 31.506 30.300 0.136 0.000 1.143 85 R HN 0.524 nan 8.270 nan 0.000 0.452 86 I N -0.820 119.716 120.570 -0.056 0.000 2.439 86 I HA 0.404 4.574 4.170 -0.000 0.000 0.283 86 I C -0.860 175.242 176.117 -0.025 0.000 1.023 86 I CA -0.681 60.602 61.300 -0.028 0.000 1.100 86 I CB 1.760 39.724 38.000 -0.061 0.000 1.238 86 I HN 0.306 nan 8.210 nan 0.000 0.445 87 D N 5.143 125.588 120.400 0.074 0.000 2.193 87 D HA 0.226 4.865 4.640 -0.000 0.000 0.244 87 D C -0.127 176.229 176.300 0.093 0.000 1.064 87 D CA -0.260 53.814 54.000 0.124 0.000 0.845 87 D CB 0.927 41.828 40.800 0.169 0.000 1.148 87 D HN 0.521 nan 8.370 nan 0.000 0.464 88 N N 3.683 122.431 118.700 0.080 0.000 2.726 88 N HA -0.289 4.451 4.740 -0.000 0.000 0.287 88 N C 0.025 175.727 175.510 0.320 0.000 1.052 88 N CA 0.894 54.038 53.050 0.157 0.000 0.805 88 N CB -0.996 37.606 38.487 0.193 0.000 0.944 88 N HN 0.521 nan 8.380 nan 0.000 0.574 89 Y N -3.339 116.964 120.300 0.005 0.000 3.049 89 Y HA -0.399 4.151 4.550 -0.000 0.000 0.478 89 Y C 1.016 176.918 175.900 0.003 0.000 1.177 89 Y CA 1.989 60.089 58.100 -0.001 0.000 2.663 89 Y CB -1.288 37.173 38.460 0.001 0.000 0.854 89 Y HN 0.557 nan 8.280 nan 0.000 0.525 90 E N 1.284 121.583 120.200 0.165 0.000 2.343 90 E HA 0.451 4.801 4.350 -0.000 0.000 0.269 90 E C -0.432 176.209 176.600 0.068 0.000 1.047 90 E CA -0.272 56.187 56.400 0.098 0.000 0.874 90 E CB 0.962 30.709 29.700 0.078 0.000 1.033 90 E HN 0.037 nan 8.360 nan 0.000 0.409 91 V N 5.341 125.287 119.914 0.053 0.000 2.446 91 V HA -0.046 4.074 4.120 -0.000 0.000 0.276 91 V C 1.032 177.153 176.094 0.044 0.000 1.030 91 V CA 0.063 62.388 62.300 0.041 0.000 1.033 91 V CB 0.877 32.720 31.823 0.034 0.000 0.993 91 V HN 0.654 nan 8.190 nan 0.000 0.477 92 V N 4.657 124.602 119.914 0.051 0.000 2.398 92 V HA 0.324 4.444 4.120 -0.000 0.000 0.236 92 V C 1.167 177.288 176.094 0.045 0.000 1.054 92 V CA 1.324 63.657 62.300 0.055 0.000 1.060 92 V CB -0.187 31.684 31.823 0.080 0.000 0.707 92 V HN 0.879 nan 8.190 nan 0.000 0.480 93 G N 0.384 109.213 108.800 0.049 0.000 2.609 93 G HA2 0.581 4.541 3.960 -0.000 0.000 0.308 93 G HA3 0.581 4.541 3.960 -0.000 0.000 0.308 93 G C -1.421 173.498 174.900 0.031 0.000 1.369 93 G CA -0.362 44.761 45.100 0.038 0.000 0.958 93 G HN 0.070 nan 8.290 nan 0.000 0.499 94 K N 1.219 121.631 120.400 0.021 0.000 2.265 94 K HA 0.683 5.003 4.320 -0.000 0.000 0.267 94 K C 0.032 176.637 176.600 0.009 0.000 0.994 94 K CA -0.329 55.967 56.287 0.015 0.000 0.860 94 K CB 1.098 33.605 32.500 0.012 0.000 1.099 94 K HN 0.436 nan 8.250 nan 0.000 0.448 95 S N 2.978 118.682 115.700 0.007 0.000 2.798 95 S HA 0.698 5.168 4.470 -0.000 0.000 0.312 95 S C -1.051 173.545 174.600 -0.007 0.000 1.122 95 S CA -0.938 57.263 58.200 0.002 0.000 0.949 95 S CB 1.618 64.822 63.200 0.007 0.000 1.235 95 S HN 0.596 nan 8.310 nan 0.000 0.552 96 R N 0.837 121.330 120.500 -0.011 0.000 2.604 96 R HA 0.346 4.686 4.340 -0.000 0.000 0.261 96 R C -3.238 173.052 176.300 -0.017 0.000 1.080 96 R CA -1.453 54.637 56.100 -0.017 0.000 0.917 96 R CB 1.312 31.597 30.300 -0.025 0.000 1.252 96 R HN 0.391 nan 8.270 nan 0.000 0.456 97 P HA 0.016 nan 4.420 nan 0.000 0.264 97 P C -1.004 176.285 177.300 -0.020 0.000 1.183 97 P CA 0.145 63.233 63.100 -0.019 0.000 0.763 97 P CB 1.020 32.711 31.700 -0.014 0.000 0.807 98 S N 2.015 117.704 115.700 -0.019 0.000 2.502 98 S HA 0.433 4.903 4.470 -0.000 0.000 0.304 98 S C -0.096 174.493 174.600 -0.018 0.000 1.097 98 S CA -0.700 57.489 58.200 -0.019 0.000 1.045 98 S CB 0.527 63.718 63.200 -0.015 0.000 1.019 98 S HN 0.317 nan 8.310 nan 0.000 0.481 99 L N 2.420 123.627 121.223 -0.026 0.000 2.485 99 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 99 L C -2.100 174.766 176.870 -0.007 0.000 1.207 99 L CA -0.837 53.987 54.840 -0.026 0.000 0.855 99 L CB -1.091 40.938 42.059 -0.049 0.000 1.114 99 L HN 0.290 nan 8.230 nan 0.000 0.485 100 P HA 0.073 nan 4.420 nan 0.000 0.257 100 P C 0.665 177.984 177.300 0.032 0.000 1.281 100 P CA 0.150 63.266 63.100 0.025 0.000 0.826 100 P CB 0.403 32.131 31.700 0.048 0.000 1.237 101 E N -1.193 119.023 120.200 0.026 0.000 4.807 101 E HA -0.294 4.056 4.350 -0.000 0.000 0.171 101 E C 0.300 176.930 176.600 0.049 0.000 1.266 101 E CA 1.305 57.722 56.400 0.029 0.000 2.327 101 E CB -0.800 28.911 29.700 0.019 0.000 1.829 101 E HN 0.201 nan 8.360 nan 0.000 0.414 102 R N -0.064 120.474 120.500 0.063 0.000 2.686 102 R HA 0.592 4.932 4.340 -0.000 0.000 0.283 102 R C -1.086 175.289 176.300 0.125 0.000 0.978 102 R CA -0.396 55.755 56.100 0.085 0.000 0.897 102 R CB 1.259 31.591 30.300 0.053 0.000 1.192 102 R HN 0.096 nan 8.270 nan 0.000 0.457 103 I N 3.079 123.762 120.570 0.189 0.000 2.555 103 I HA 0.248 4.418 4.170 -0.000 0.000 0.275 103 I C -0.783 175.480 176.117 0.244 0.000 1.082 103 I CA -0.787 60.647 61.300 0.223 0.000 1.167 103 I CB 1.198 39.351 38.000 0.254 0.000 1.312 103 I HN 0.306 nan 8.210 nan 0.000 0.493 104 D N 3.571 124.070 120.400 0.165 0.000 2.341 104 D HA 0.164 4.803 4.640 -0.000 0.000 0.245 104 D C 0.851 177.237 176.300 0.143 0.000 1.106 104 D CA 0.178 54.255 54.000 0.129 0.000 0.905 104 D CB 1.019 41.867 40.800 0.081 0.000 1.202 104 D HN 0.536 nan 8.370 nan 0.000 0.426 105 N N -0.618 118.157 118.700 0.126 0.000 2.804 105 N HA -0.250 4.490 4.740 -0.000 0.000 0.220 105 N C 1.134 176.705 175.510 0.103 0.000 0.878 105 N CA 1.456 54.570 53.050 0.106 0.000 1.387 105 N CB -0.710 37.828 38.487 0.085 0.000 0.940 105 N HN 0.234 nan 8.380 nan 0.000 0.592 106 V N 0.597 120.581 119.914 0.117 0.000 2.346 106 V HA 0.013 4.133 4.120 -0.000 0.000 0.244 106 V C 1.238 177.362 176.094 0.050 0.000 1.037 106 V CA 1.493 63.815 62.300 0.036 0.000 1.029 106 V CB -0.288 31.532 31.823 -0.005 0.000 0.663 106 V HN 0.190 nan 8.190 nan 0.000 0.454 107 L N -0.893 120.421 121.223 0.152 0.000 2.440 107 L HA 0.562 4.902 4.340 -0.000 0.000 0.262 107 L C -0.588 176.421 176.870 0.231 0.000 1.072 107 L CA -0.601 54.305 54.840 0.112 0.000 0.798 107 L CB 1.266 43.296 42.059 -0.049 0.000 1.307 107 L HN -0.144 nan 8.230 nan 0.000 0.475 108 V N -0.123 119.887 119.914 0.160 0.000 2.588 108 V HA 0.168 4.288 4.120 -0.000 0.000 0.304 108 V C -0.316 175.934 176.094 0.261 0.000 1.042 108 V CA -0.778 61.654 62.300 0.221 0.000 0.877 108 V CB 1.945 33.843 31.823 0.126 0.000 0.996 108 V HN 0.901 nan 8.190 nan 0.000 0.425 109 C N 8.517 128.046 119.300 0.382 0.000 2.638 109 C HA 0.229 4.689 4.460 -0.000 0.000 0.410 109 C C -0.154 174.908 174.990 0.119 0.000 1.404 109 C CA -0.820 58.382 59.018 0.306 0.000 1.651 109 C CB 0.195 28.061 27.740 0.210 0.000 2.495 109 C HN 0.832 nan 8.230 nan 0.000 0.606 110 P HA -0.065 nan 4.420 nan 0.000 0.242 110 P C 0.055 177.300 177.300 -0.092 0.000 1.197 110 P CA 0.611 63.547 63.100 -0.273 0.000 0.765 110 P CB -0.227 31.167 31.700 -0.510 0.000 0.936 111 N N 1.271 120.024 118.700 0.088 0.000 2.420 111 N HA 0.005 4.745 4.740 -0.000 0.000 0.262 111 N C 1.161 176.834 175.510 0.272 0.000 1.144 111 N CA 0.280 53.484 53.050 0.258 0.000 0.952 111 N CB 0.706 39.413 38.487 0.366 0.000 1.081 111 N HN -0.059 nan 8.380 nan 0.000 0.480 112 S N 2.878 118.673 115.700 0.157 0.000 2.423 112 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 112 S C 1.231 175.943 174.600 0.188 0.000 1.014 112 S CA 0.728 58.989 58.200 0.103 0.000 0.965 112 S CB -0.157 63.055 63.200 0.021 0.000 0.785 112 S HN 0.680 nan 8.310 nan 0.000 0.495 113 N N 0.403 119.197 118.700 0.158 0.000 2.276 113 N HA 0.170 4.910 4.740 -0.000 0.000 0.212 113 N C -0.136 175.436 175.510 0.102 0.000 1.127 113 N CA -0.266 52.855 53.050 0.119 0.000 0.834 113 N CB -0.045 38.491 38.487 0.082 0.000 1.014 113 N HN 0.492 nan 8.380 nan 0.000 0.491 114 C N -0.027 119.342 119.300 0.116 0.000 2.652 114 C HA 0.177 4.637 4.460 -0.000 0.000 0.412 114 C C 2.211 177.136 174.990 -0.108 0.000 1.294 114 C CA -0.661 58.349 59.018 -0.013 0.000 2.127 114 C CB -0.793 26.889 27.740 -0.097 0.000 2.691 114 C HN 0.545 nan 8.230 nan 0.000 0.615 115 I N 4.024 124.512 120.570 -0.136 0.000 2.493 115 I HA -0.101 4.069 4.170 -0.000 0.000 0.254 115 I C 2.503 178.439 176.117 -0.302 0.000 1.160 115 I CA 2.243 63.433 61.300 -0.183 0.000 1.445 115 I CB -0.052 37.832 38.000 -0.194 0.000 1.086 115 I HN 0.905 nan 8.210 nan 0.000 0.433 116 S N -0.864 114.570 115.700 -0.443 0.000 2.440 116 S HA -0.298 4.172 4.470 -0.000 0.000 0.240 116 S C 1.864 176.264 174.600 -0.333 0.000 1.014 116 S CA 1.699 59.617 58.200 -0.470 0.000 0.980 116 S CB -1.224 61.731 63.200 -0.408 0.000 0.775 116 S HN 0.675 nan 8.310 nan 0.000 0.499 117 H N 0.879 119.905 119.070 -0.075 0.000 2.470 117 H HA 0.359 4.915 4.556 -0.000 0.000 0.289 117 H C 2.349 177.648 175.328 -0.049 0.000 1.033 117 H CA 0.896 56.917 56.048 -0.045 0.000 1.331 117 H CB -0.052 29.695 29.762 -0.025 0.000 1.414 117 H HN 0.596 nan 8.280 nan 0.000 0.545 118 A N 0.375 123.199 122.820 0.006 0.000 1.920 118 A HA 0.040 4.360 4.320 -0.000 0.000 0.209 118 A C 1.022 178.583 177.584 -0.038 0.000 1.229 118 A CA 0.102 52.135 52.037 -0.007 0.000 0.671 118 A CB 0.421 19.413 19.000 -0.013 0.000 0.886 118 A HN 0.092 nan 8.150 nan 0.000 0.461 119 E N 0.693 120.843 120.200 -0.083 0.000 2.371 119 E HA 0.237 4.587 4.350 -0.000 0.000 0.257 119 E C -2.246 174.307 176.600 -0.078 0.000 1.134 119 E CA -1.927 54.420 56.400 -0.088 0.000 0.919 119 E CB 0.059 29.680 29.700 -0.132 0.000 1.025 119 E HN 0.216 nan 8.360 nan 0.000 0.438 120 P HA 0.056 nan 4.420 nan 0.000 0.230 120 P C -0.398 176.878 177.300 -0.040 0.000 1.791 120 P CA 0.031 63.108 63.100 -0.038 0.000 1.020 120 P CB -0.318 31.369 31.700 -0.021 0.000 1.977 121 V N -1.762 118.113 119.914 -0.065 0.000 2.960 121 V HA 0.631 4.751 4.120 -0.000 0.000 0.315 121 V C 0.194 176.296 176.094 0.012 0.000 1.087 121 V CA -0.979 61.306 62.300 -0.025 0.000 0.982 121 V CB 1.766 33.545 31.823 -0.073 0.000 1.039 121 V HN 0.074 nan 8.190 nan 0.000 0.437 122 S N 1.969 117.707 115.700 0.064 0.000 2.586 122 S HA 0.520 4.990 4.470 -0.000 0.000 0.274 122 S C 0.510 175.174 174.600 0.106 0.000 1.281 122 S CA -0.160 58.081 58.200 0.068 0.000 1.035 122 S CB 1.179 64.417 63.200 0.062 0.000 0.962 122 S HN 1.330 nan 8.310 nan 0.000 0.512 123 S N 1.598 117.350 115.700 0.086 0.000 2.589 123 S HA 0.511 4.981 4.470 -0.000 0.000 0.265 123 S C 0.009 174.614 174.600 0.008 0.000 1.342 123 S CA -0.585 57.654 58.200 0.065 0.000 1.005 123 S CB 0.893 64.168 63.200 0.126 0.000 0.909 123 S HN 0.660 nan 8.310 nan 0.000 0.555 124 S N 0.553 116.127 115.700 -0.211 0.000 2.584 124 S HA 0.623 5.093 4.470 -0.000 0.000 0.280 124 S C -1.869 172.488 174.600 -0.404 0.000 1.162 124 S CA -0.820 57.277 58.200 -0.171 0.000 0.951 124 S CB 0.099 63.191 63.200 -0.181 0.000 1.108 124 S HN 0.584 nan 8.310 nan 0.000 0.464 125 F N 2.298 122.277 119.950 0.048 0.000 2.565 125 F HA 0.782 5.309 4.527 -0.000 0.000 0.313 125 F C 0.458 176.281 175.800 0.039 0.000 1.091 125 F CA -0.630 57.405 58.000 0.059 0.000 0.915 125 F CB 2.159 41.218 39.000 0.098 0.000 1.208 125 F HN 0.746 nan 8.300 nan 0.000 0.453 126 A N 2.101 125.045 122.820 0.207 0.000 2.309 126 A HA 0.718 5.038 4.320 -0.000 0.000 0.298 126 A C -0.978 176.690 177.584 0.140 0.000 1.165 126 A CA -0.562 51.547 52.037 0.120 0.000 0.821 126 A CB 0.570 19.606 19.000 0.060 0.000 1.102 126 A HN 0.542 nan 8.150 nan 0.000 0.500 127 V N 3.592 123.561 119.914 0.092 0.000 2.370 127 V HA 0.613 4.733 4.120 -0.000 0.000 0.283 127 V C -0.162 175.948 176.094 0.027 0.000 1.023 127 V CA -0.522 61.814 62.300 0.060 0.000 0.857 127 V CB 0.825 32.675 31.823 0.044 0.000 0.985 127 V HN 1.054 nan 8.190 nan 0.000 0.443 128 R N 2.831 123.340 120.500 0.014 0.000 2.574 128 R HA 0.477 4.817 4.340 -0.000 0.000 0.288 128 R C -0.642 175.647 176.300 -0.019 0.000 1.004 128 R CA -0.893 55.206 56.100 -0.003 0.000 0.895 128 R CB 1.140 31.441 30.300 0.003 0.000 1.191 128 R HN 0.473 nan 8.270 nan 0.000 0.444 129 K N 3.077 123.459 120.400 -0.031 0.000 2.163 129 K HA -0.029 4.291 4.320 -0.000 0.000 0.267 129 K C 0.163 176.747 176.600 -0.028 0.000 1.098 129 K CA -0.033 56.228 56.287 -0.043 0.000 1.062 129 K CB 0.322 32.798 32.500 -0.041 0.000 1.033 129 K HN 0.783 nan 8.250 nan 0.000 0.396 130 R N 3.138 123.624 120.500 -0.022 0.000 2.328 130 R HA 0.021 4.361 4.340 -0.000 0.000 0.206 130 R C 0.713 177.008 176.300 -0.008 0.000 0.990 130 R CA 0.913 57.007 56.100 -0.010 0.000 1.085 130 R CB 0.163 30.463 30.300 -0.000 0.000 0.998 130 R HN 0.592 nan 8.270 nan 0.000 0.484 131 A N -0.963 121.850 122.820 -0.012 0.000 3.434 131 A HA -0.216 4.104 4.320 -0.000 0.000 0.200 131 A C 1.177 178.755 177.584 -0.009 0.000 0.733 131 A CA 0.411 52.443 52.037 -0.009 0.000 2.198 131 A CB -1.741 17.257 19.000 -0.004 0.000 0.571 131 A HN 0.514 nan 8.150 nan 0.000 0.602 132 N N -1.341 117.354 118.700 -0.008 0.000 2.406 132 N HA 0.026 4.766 4.740 -0.000 0.000 0.271 132 N C -0.361 175.143 175.510 -0.009 0.000 0.917 132 N CA 0.437 53.483 53.050 -0.006 0.000 0.905 132 N CB 0.406 38.895 38.487 0.004 0.000 1.767 132 N HN 0.448 nan 8.380 nan 0.000 0.863 133 D N 0.752 121.154 120.400 0.003 0.000 2.451 133 D HA 0.320 4.960 4.640 -0.000 0.000 0.259 133 D C -0.691 175.584 176.300 -0.041 0.000 1.201 133 D CA -0.219 53.788 54.000 0.011 0.000 1.028 133 D CB 1.341 42.183 40.800 0.070 0.000 1.095 133 D HN 0.064 nan 8.370 nan 0.000 0.539 134 I N 1.272 121.780 120.570 -0.102 0.000 2.312 134 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 134 I C 0.371 176.477 176.117 -0.017 0.000 1.008 134 I CA -0.429 60.791 61.300 -0.133 0.000 1.226 134 I CB 1.071 38.872 38.000 -0.333 0.000 1.371 134 I HN 0.269 nan 8.210 nan 0.000 0.468 135 A N 6.581 129.406 122.820 0.010 0.000 2.304 135 A HA 0.795 5.115 4.320 -0.000 0.000 0.301 135 A C -0.854 176.772 177.584 0.070 0.000 1.132 135 A CA -0.365 51.702 52.037 0.050 0.000 0.819 135 A CB 0.582 19.601 19.000 0.031 0.000 1.094 135 A HN 0.538 nan 8.150 nan 0.000 0.492 136 L N 1.760 123.056 121.223 0.121 0.000 2.377 136 L HA 0.400 4.740 4.340 -0.000 0.000 0.270 136 L C -0.001 177.072 176.870 0.340 0.000 0.991 136 L CA 0.012 54.963 54.840 0.186 0.000 0.851 136 L CB 1.460 43.546 42.059 0.045 0.000 1.218 136 L HN 0.770 nan 8.230 nan 0.000 0.420 137 K N 3.618 124.208 120.400 0.317 0.000 2.263 137 K HA 0.324 4.644 4.320 -0.000 0.000 0.272 137 K C -0.393 176.403 176.600 0.325 0.000 1.033 137 K CA -0.484 55.945 56.287 0.238 0.000 0.884 137 K CB 1.047 33.593 32.500 0.076 0.000 1.107 137 K HN 0.681 nan 8.250 nan 0.000 0.460 138 C N 5.406 124.907 119.300 0.334 0.000 2.634 138 C HA 0.074 4.533 4.460 -0.000 0.000 0.418 138 C C 1.614 176.511 174.990 -0.155 0.000 1.373 138 C CA -0.128 58.842 59.018 -0.080 0.000 1.756 138 C CB -0.421 27.421 27.740 0.169 0.000 2.589 138 C HN 1.081 nan 8.230 nan 0.000 0.602 139 K N 3.579 123.770 120.400 -0.349 0.000 2.365 139 K HA -0.089 4.231 4.320 -0.000 0.000 0.199 139 K C 0.630 176.995 176.600 -0.391 0.000 1.045 139 K CA 1.881 57.946 56.287 -0.370 0.000 0.962 139 K CB -0.190 31.998 32.500 -0.520 0.000 0.759 139 K HN 0.824 nan 8.250 nan 0.000 0.469 140 Y N 0.626 120.855 120.300 -0.118 0.000 2.265 140 Y HA 0.025 4.575 4.550 -0.000 0.000 0.290 140 Y C 2.678 178.551 175.900 -0.045 0.000 1.137 140 Y CA 0.363 58.414 58.100 -0.081 0.000 1.147 140 Y CB -0.489 37.910 38.460 -0.101 0.000 1.104 140 Y HN 0.367 nan 8.280 nan 0.000 0.514 141 C N -0.112 119.281 119.300 0.154 0.000 2.562 141 C HA 0.218 4.678 4.460 -0.000 0.000 0.266 141 C C 1.058 176.087 174.990 0.065 0.000 1.382 141 C CA 0.022 59.106 59.018 0.110 0.000 1.742 141 C CB -1.288 26.536 27.740 0.140 0.000 1.812 141 C HN 0.692 nan 8.230 nan 0.000 0.559 142 E N -0.207 120.017 120.200 0.039 0.000 3.426 142 E HA -0.197 4.153 4.350 -0.000 0.000 0.291 142 E C -0.325 176.242 176.600 -0.054 0.000 0.898 142 E CA 0.905 57.300 56.400 -0.007 0.000 0.970 142 E CB -0.681 29.010 29.700 -0.015 0.000 1.489 142 E HN 0.723 nan 8.360 nan 0.000 0.461 143 K N 1.293 121.644 120.400 -0.082 0.000 2.270 143 K HA 0.222 4.542 4.320 -0.000 0.000 0.276 143 K C 0.168 176.391 176.600 -0.628 0.000 1.023 143 K CA 0.064 56.157 56.287 -0.324 0.000 0.955 143 K CB 1.002 33.322 32.500 -0.300 0.000 0.975 143 K HN 0.150 nan 8.250 nan 0.000 0.471 144 E N 2.005 121.814 120.200 -0.653 0.000 2.179 144 E HA 0.425 4.775 4.350 -0.000 0.000 0.275 144 E C -1.258 174.965 176.600 -0.628 0.000 0.945 144 E CA -0.535 55.592 56.400 -0.455 0.000 0.792 144 E CB 0.704 30.290 29.700 -0.190 0.000 1.125 144 E HN 0.263 nan 8.360 nan 0.000 0.397 145 F N 0.807 120.801 119.950 0.073 0.000 2.613 145 F HA 0.272 4.799 4.527 0.000 0.000 0.314 145 F C 0.266 176.082 175.800 0.027 0.000 1.075 145 F CA -1.060 56.967 58.000 0.044 0.000 0.945 145 F CB 1.728 40.749 39.000 0.036 0.000 1.310 145 F HN 0.358 nan 8.300 nan 0.000 0.467 146 S N 0.484 116.306 115.700 0.205 0.000 2.585 146 S HA 0.060 4.530 4.470 -0.000 0.000 0.273 146 S C 1.151 175.836 174.600 0.141 0.000 1.339 146 S CA -0.204 58.083 58.200 0.146 0.000 1.028 146 S CB 0.491 63.757 63.200 0.110 0.000 0.906 146 S HN 0.907 nan 8.310 nan 0.000 0.528 147 H N 2.835 121.902 119.070 -0.005 0.000 2.457 147 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 147 H C 0.942 176.240 175.328 -0.051 0.000 1.092 147 H CA 1.868 57.884 56.048 -0.055 0.000 1.309 147 H CB -0.588 29.127 29.762 -0.079 0.000 1.382 147 H HN 0.655 nan 8.280 nan 0.000 0.535 148 N N 0.907 119.408 118.700 -0.332 0.000 2.142 148 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 148 N C 2.239 177.646 175.510 -0.172 0.000 1.023 148 N CA 1.325 54.162 53.050 -0.355 0.000 0.852 148 N CB -0.258 38.112 38.487 -0.196 0.000 0.998 148 N HN 0.257 nan 8.380 nan 0.000 0.424 149 V N 1.066 120.927 119.914 -0.089 0.000 2.453 149 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 149 V C 2.418 178.438 176.094 -0.124 0.000 1.048 149 V CA 0.853 63.111 62.300 -0.071 0.000 1.049 149 V CB -0.438 31.381 31.823 -0.007 0.000 0.672 149 V HN 0.030 nan 8.190 nan 0.000 0.457 150 V N 0.181 120.000 119.914 -0.158 0.000 2.720 150 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 150 V C 1.442 177.430 176.094 -0.177 0.000 1.082 150 V CA 1.178 63.333 62.300 -0.243 0.000 1.101 150 V CB -0.654 30.968 31.823 -0.335 0.000 0.693 150 V HN 0.472 nan 8.190 nan 0.000 0.479 151 L N 1.558 122.699 121.223 -0.138 0.000 2.727 151 L HA 0.469 4.809 4.340 -0.000 0.000 0.237 151 L C 0.880 177.703 176.870 -0.079 0.000 1.370 151 L CA -0.325 54.463 54.840 -0.087 0.000 1.248 151 L CB -1.068 40.953 42.059 -0.063 0.000 1.556 151 L HN 0.279 nan 8.230 nan 0.000 0.420 152 A N 2.279 125.047 122.820 -0.087 0.000 1.925 152 A HA -0.240 4.080 4.320 -0.000 0.000 0.334 152 A C 0.383 177.933 177.584 -0.058 0.000 1.198 152 A CA 1.329 53.321 52.037 -0.075 0.000 1.548 152 A CB -0.557 18.404 19.000 -0.066 0.000 0.680 152 A HN 0.925 nan 8.150 nan 0.000 0.235 153 N N 0.000 118.667 118.700 -0.055 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 153 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667