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 1a4f_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFSSFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFAK EFTPDCQAAW QKLVRVVAHA LARKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.896 176.094 -0.329 0.000 1.182 1 V CA 0.000 62.092 62.300 -0.347 0.000 1.235 1 V CB 0.000 31.432 31.823 -0.651 0.000 1.184 2 H N 0.325 119.201 119.070 -0.323 0.000 2.527 2 H HA 0.540 5.095 4.556 -0.001 0.000 0.321 2 H C -1.820 173.376 175.328 -0.219 0.000 1.087 2 H CA -0.838 55.101 56.048 -0.182 0.000 1.337 2 H CB 1.204 30.909 29.762 -0.095 0.000 1.440 2 H HN 0.792 nan 8.280 nan 0.000 0.490 3 W N 2.762 124.038 121.300 -0.039 0.000 2.429 3 W HA 0.265 4.925 4.660 -0.000 0.000 0.314 3 W C 0.360 176.876 176.519 -0.004 0.000 1.062 3 W CA -0.840 56.439 57.345 -0.111 0.000 1.211 3 W CB 1.678 31.081 29.460 -0.095 0.000 1.305 3 W HN 0.760 nan 8.180 nan 0.000 0.476 4 S N 1.608 117.468 115.700 0.266 0.000 2.589 4 S HA 0.338 4.807 4.470 -0.001 0.000 0.265 4 S C 1.060 175.739 174.600 0.131 0.000 1.342 4 S CA 0.013 58.330 58.200 0.195 0.000 1.005 4 S CB 1.477 64.772 63.200 0.158 0.000 0.909 4 S HN 0.666 nan 8.310 nan 0.000 0.555 5 A N 0.972 123.842 122.820 0.082 0.000 2.066 5 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 5 A C 2.098 179.694 177.584 0.019 0.000 1.157 5 A CA 0.888 52.949 52.037 0.040 0.000 0.670 5 A CB -0.634 18.383 19.000 0.029 0.000 0.804 5 A HN 0.889 nan 8.150 nan 0.000 0.453 6 E N 0.732 120.953 120.200 0.034 0.000 2.285 6 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 6 E C 1.344 177.950 176.600 0.011 0.000 0.997 6 E CA 1.033 57.445 56.400 0.020 0.000 0.845 6 E CB -0.498 29.217 29.700 0.025 0.000 0.782 6 E HN 0.770 nan 8.360 nan 0.000 0.491 7 E N 1.415 121.632 120.200 0.029 0.000 2.046 7 E HA -0.058 4.291 4.350 -0.001 0.000 0.190 7 E C 1.994 178.532 176.600 -0.103 0.000 0.982 7 E CA 0.757 57.172 56.400 0.026 0.000 0.800 7 E CB 0.024 29.842 29.700 0.197 0.000 0.756 7 E HN 0.179 nan 8.360 nan 0.000 0.449 8 K N 0.807 121.132 120.400 -0.126 0.000 2.152 8 K HA -0.215 4.104 4.320 -0.001 0.000 0.206 8 K C 2.282 178.786 176.600 -0.160 0.000 1.048 8 K CA 1.139 57.278 56.287 -0.248 0.000 0.933 8 K CB -0.103 32.280 32.500 -0.195 0.000 0.721 8 K HN 0.188 nan 8.250 nan 0.000 0.447 9 Q N 1.214 120.967 119.800 -0.079 0.000 2.096 9 Q HA -0.096 4.243 4.340 -0.001 0.000 0.197 9 Q C 2.072 178.063 176.000 -0.015 0.000 0.964 9 Q CA 0.877 56.658 55.803 -0.036 0.000 0.838 9 Q CB 0.049 28.779 28.738 -0.014 0.000 0.906 9 Q HN 0.307 nan 8.270 nan 0.000 0.444 10 L N 0.404 121.617 121.223 -0.016 0.000 2.141 10 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 10 L C 2.378 179.299 176.870 0.086 0.000 1.094 10 L CA 0.632 55.495 54.840 0.039 0.000 0.763 10 L CB -0.229 41.850 42.059 0.033 0.000 0.908 10 L HN 0.240 nan 8.230 nan 0.000 0.437 11 I N -0.668 119.826 120.570 -0.126 0.000 2.162 11 I HA -0.226 3.944 4.170 -0.001 0.000 0.238 11 I C 2.496 178.641 176.117 0.048 0.000 1.076 11 I CA 1.572 62.685 61.300 -0.312 0.000 1.353 11 I CB -0.545 36.967 38.000 -0.814 0.000 1.063 11 I HN 0.184 nan 8.210 nan 0.000 0.408 12 T N 0.379 114.931 114.554 -0.003 0.000 2.788 12 T HA -0.106 4.244 4.350 -0.001 0.000 0.268 12 T C 1.962 176.755 174.700 0.155 0.000 1.044 12 T CA 1.295 63.452 62.100 0.095 0.000 1.139 12 T CB -0.950 67.924 68.868 0.008 0.000 0.867 12 T HN 0.555 nan 8.240 nan 0.000 0.454 13 G N 1.845 110.706 108.800 0.102 0.000 2.480 13 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 13 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 13 G C 1.460 176.408 174.900 0.079 0.000 1.200 13 G CA 0.383 45.528 45.100 0.075 0.000 0.782 13 G HN 0.363 nan 8.290 nan 0.000 0.554 14 L N -0.361 120.928 121.223 0.109 0.000 1.990 14 L HA -0.107 4.232 4.340 -0.001 0.000 0.213 14 L C 2.577 179.502 176.870 0.093 0.000 1.072 14 L CA 2.041 56.861 54.840 -0.034 0.000 0.755 14 L CB -0.638 41.455 42.059 0.058 0.000 0.889 14 L HN 0.585 nan 8.230 nan 0.000 0.432 15 W N 0.808 122.220 121.300 0.186 0.000 2.331 15 W HA -0.199 4.461 4.660 -0.001 0.000 0.291 15 W C 1.827 178.421 176.519 0.126 0.000 1.214 15 W CA 1.298 58.770 57.345 0.212 0.000 1.228 15 W CB -0.239 29.377 29.460 0.260 0.000 1.135 15 W HN 0.270 nan 8.180 nan 0.000 0.537 16 G N 0.511 109.365 108.800 0.091 0.000 2.471 16 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 16 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 16 G C 1.386 176.234 174.900 -0.086 0.000 1.125 16 G CA 0.646 45.719 45.100 -0.044 0.000 0.775 16 G HN 0.161 nan 8.290 nan 0.000 0.548 17 K N -0.376 120.014 120.400 -0.017 0.000 2.374 17 K HA 0.281 4.601 4.320 -0.001 0.000 0.196 17 K C 0.408 177.082 176.600 0.122 0.000 1.023 17 K CA -0.271 56.070 56.287 0.090 0.000 1.103 17 K CB 0.663 33.317 32.500 0.257 0.000 0.848 17 K HN 0.099 nan 8.250 nan 0.000 0.528 18 V N 2.662 122.549 119.914 -0.046 0.000 2.572 18 V HA -0.019 4.101 4.120 -0.001 0.000 0.291 18 V C 0.245 176.174 176.094 -0.275 0.000 1.039 18 V CA -0.491 61.720 62.300 -0.148 0.000 1.055 18 V CB 0.894 32.418 31.823 -0.498 0.000 0.969 18 V HN 0.303 nan 8.190 nan 0.000 0.482 19 N N 4.343 122.897 118.700 -0.244 0.000 2.439 19 N HA 0.042 4.781 4.740 -0.001 0.000 0.243 19 N C 0.961 176.339 175.510 -0.221 0.000 1.088 19 N CA 0.083 53.010 53.050 -0.204 0.000 0.940 19 N CB 1.641 40.037 38.487 -0.151 0.000 1.180 19 N HN 0.614 nan 8.380 nan 0.000 0.505 20 V N 4.311 124.095 119.914 -0.216 0.000 2.392 20 V HA -0.200 3.920 4.120 -0.001 0.000 0.249 20 V C 1.936 177.986 176.094 -0.073 0.000 1.059 20 V CA 2.381 64.599 62.300 -0.135 0.000 1.051 20 V CB -0.754 31.022 31.823 -0.077 0.000 0.658 20 V HN 0.609 nan 8.190 nan 0.000 0.455 21 A N 0.277 123.053 122.820 -0.073 0.000 1.858 21 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 21 A C 1.961 179.507 177.584 -0.063 0.000 1.190 21 A CA 2.015 54.023 52.037 -0.049 0.000 0.617 21 A CB -0.900 18.076 19.000 -0.040 0.000 0.827 21 A HN 0.629 nan 8.150 nan 0.000 0.443 22 D N -0.765 119.581 120.400 -0.090 0.000 2.149 22 D HA -0.066 4.573 4.640 -0.001 0.000 0.201 22 D C 2.004 178.208 176.300 -0.159 0.000 0.972 22 D CA 1.168 55.112 54.000 -0.093 0.000 0.835 22 D CB -0.541 40.219 40.800 -0.068 0.000 0.966 22 D HN 0.431 nan 8.370 nan 0.000 0.476 23 C N 0.563 119.715 119.300 -0.248 0.000 2.500 23 C HA 0.091 4.550 4.460 -0.001 0.000 0.279 23 C C 2.808 177.698 174.990 -0.166 0.000 1.288 23 C CA 0.823 59.636 59.018 -0.341 0.000 1.710 23 C CB -0.983 26.500 27.740 -0.427 0.000 2.052 23 C HN 0.427 nan 8.230 nan 0.000 0.488 24 G N 0.536 109.284 108.800 -0.086 0.000 2.418 24 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.217 24 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.217 24 G C 1.866 176.753 174.900 -0.021 0.000 1.158 24 G CA 1.123 46.212 45.100 -0.018 0.000 0.771 24 G HN 0.604 nan 8.290 nan 0.000 0.545 25 A N 0.284 123.084 122.820 -0.033 0.000 1.898 25 A HA 0.014 4.334 4.320 -0.001 0.000 0.216 25 A C 2.239 179.805 177.584 -0.029 0.000 1.181 25 A CA 1.885 53.910 52.037 -0.020 0.000 0.620 25 A CB -0.329 18.658 19.000 -0.021 0.000 0.819 25 A HN 0.277 nan 8.150 nan 0.000 0.442 26 E N -0.026 120.143 120.200 -0.052 0.000 2.072 26 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 26 E C 2.363 178.935 176.600 -0.046 0.000 0.985 26 E CA 1.231 57.603 56.400 -0.046 0.000 0.801 26 E CB -0.412 29.256 29.700 -0.053 0.000 0.750 26 E HN 0.512 nan 8.360 nan 0.000 0.452 27 A N 0.976 123.762 122.820 -0.056 0.000 1.902 27 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 27 A C 2.298 179.880 177.584 -0.003 0.000 1.181 27 A CA 1.276 53.294 52.037 -0.033 0.000 0.623 27 A CB -0.686 18.293 19.000 -0.035 0.000 0.818 27 A HN 0.268 nan 8.150 nan 0.000 0.443 28 L N -0.320 120.907 121.223 0.006 0.000 2.017 28 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 28 L C 2.767 179.611 176.870 -0.043 0.000 1.073 28 L CA 2.055 56.895 54.840 -0.001 0.000 0.745 28 L CB -0.536 41.545 42.059 0.037 0.000 0.894 28 L HN 0.357 nan 8.230 nan 0.000 0.432 29 A N -0.527 122.271 122.820 -0.036 0.000 1.908 29 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 29 A C 2.438 179.987 177.584 -0.058 0.000 1.181 29 A CA 2.019 54.029 52.037 -0.045 0.000 0.627 29 A CB -0.601 18.380 19.000 -0.031 0.000 0.818 29 A HN 0.479 nan 8.150 nan 0.000 0.445 30 R N -1.288 119.179 120.500 -0.056 0.000 2.092 30 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 30 R C 2.111 178.353 176.300 -0.096 0.000 1.119 30 R CA 1.246 57.298 56.100 -0.080 0.000 0.970 30 R CB -0.444 29.814 30.300 -0.069 0.000 0.864 30 R HN 0.530 nan 8.270 nan 0.000 0.440 31 L N 0.988 122.189 121.223 -0.035 0.000 2.042 31 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 31 L C 1.734 178.574 176.870 -0.049 0.000 1.076 31 L CA 1.770 56.624 54.840 0.023 0.000 0.749 31 L CB -0.228 41.886 42.059 0.091 0.000 0.893 31 L HN 0.137 nan 8.230 nan 0.000 0.432 32 L N -1.251 119.926 121.223 -0.078 0.000 2.291 32 L HA -0.121 4.218 4.340 -0.001 0.000 0.214 32 L C 2.329 179.135 176.870 -0.106 0.000 1.120 32 L CA 0.901 55.688 54.840 -0.089 0.000 0.799 32 L CB -0.450 41.553 42.059 -0.094 0.000 0.925 32 L HN 0.284 nan 8.230 nan 0.000 0.446 33 I N -1.310 119.186 120.570 -0.123 0.000 2.585 33 I HA -0.112 4.058 4.170 -0.001 0.000 0.254 33 I C 2.233 178.239 176.117 -0.186 0.000 1.129 33 I CA 0.411 61.638 61.300 -0.122 0.000 1.455 33 I CB 0.127 38.067 38.000 -0.100 0.000 1.111 33 I HN -0.034 nan 8.210 nan 0.000 0.433 34 V N -0.231 119.500 119.914 -0.306 0.000 2.407 34 V HA -0.161 3.958 4.120 -0.001 0.000 0.245 34 V C 0.333 176.023 176.094 -0.674 0.000 1.041 34 V CA 1.258 63.240 62.300 -0.530 0.000 1.040 34 V CB -0.463 30.922 31.823 -0.730 0.000 0.671 34 V HN 0.281 nan 8.190 nan 0.000 0.455 35 Y N 0.499 120.607 120.300 -0.320 0.000 2.915 35 Y HA 0.403 4.953 4.550 -0.001 0.000 0.350 35 Y C -1.740 173.666 175.900 -0.823 0.000 1.061 35 Y CA -3.564 54.057 58.100 -0.799 0.000 1.179 35 Y CB -0.027 37.874 38.460 -0.931 0.000 1.180 35 Y HN 0.219 nan 8.280 nan 0.000 0.605 36 P HA -0.188 nan 4.420 nan 0.000 0.222 36 P C 1.084 178.379 177.300 -0.008 0.000 1.142 36 P CA 1.440 64.486 63.100 -0.090 0.000 0.788 36 P CB -0.127 31.601 31.700 0.046 0.000 0.767 37 W N 0.294 121.687 121.300 0.156 0.000 2.800 37 W HA 0.028 4.688 4.660 -0.001 0.000 0.249 37 W C 1.426 178.056 176.519 0.185 0.000 1.294 37 W CA 1.242 58.661 57.345 0.123 0.000 1.402 37 W CB -2.271 27.249 29.460 0.100 0.000 1.126 37 W HN -0.094 nan 8.180 nan 0.000 0.652 38 T N -1.536 112.923 114.554 -0.159 0.000 3.007 38 T HA -0.166 4.184 4.350 -0.001 0.000 0.270 38 T C 1.461 176.421 174.700 0.433 0.000 1.107 38 T CA 1.411 63.670 62.100 0.265 0.000 1.118 38 T CB -0.539 68.414 68.868 0.142 0.000 0.889 38 T HN 0.448 nan 8.240 nan 0.000 0.506 39 Q N 0.458 120.389 119.800 0.219 0.000 2.291 39 Q HA 0.013 4.353 4.340 -0.001 0.000 0.206 39 Q C 2.475 178.565 176.000 0.151 0.000 0.976 39 Q CA 0.729 56.657 55.803 0.209 0.000 0.875 39 Q CB -0.253 28.543 28.738 0.097 0.000 0.927 39 Q HN 0.510 nan 8.270 nan 0.000 0.450 40 R N 0.059 120.578 120.500 0.031 0.000 2.105 40 R HA -0.136 4.204 4.340 -0.001 0.000 0.239 40 R C 1.315 177.408 176.300 -0.345 0.000 1.135 40 R CA 1.217 57.200 56.100 -0.195 0.000 0.967 40 R CB -0.002 30.077 30.300 -0.368 0.000 0.861 40 R HN 0.231 nan 8.270 nan 0.000 0.442 41 F N -1.189 118.684 119.950 -0.129 0.000 2.558 41 F HA 0.021 4.548 4.527 -0.001 0.000 0.298 41 F C 0.637 176.020 175.800 -0.694 0.000 1.119 41 F CA 0.598 58.341 58.000 -0.428 0.000 1.451 41 F CB 0.290 38.870 39.000 -0.700 0.000 1.091 41 F HN -0.088 nan 8.300 nan 0.000 0.563 42 F N -0.745 119.126 119.950 -0.133 0.000 2.928 42 F HA 0.173 4.699 4.527 -0.001 0.000 0.337 42 F C 1.792 177.416 175.800 -0.293 0.000 1.259 42 F CA -0.457 57.223 58.000 -0.534 0.000 1.267 42 F CB -0.660 37.859 39.000 -0.803 0.000 0.986 42 F HN -0.140 nan 8.300 nan 0.000 0.507 43 S N -0.916 114.769 115.700 -0.025 0.000 2.399 43 S HA -0.202 4.267 4.470 -0.001 0.000 0.231 43 S C 2.173 176.825 174.600 0.087 0.000 1.022 43 S CA 1.276 59.491 58.200 0.026 0.000 0.983 43 S CB -0.699 62.493 63.200 -0.013 0.000 0.803 43 S HN 0.435 nan 8.310 nan 0.000 0.480 44 S N 0.314 116.082 115.700 0.113 0.000 2.555 44 S HA 0.131 4.600 4.470 -0.001 0.000 0.230 44 S C 1.030 175.872 174.600 0.404 0.000 0.978 44 S CA 0.042 58.366 58.200 0.207 0.000 0.934 44 S CB -0.753 62.566 63.200 0.200 0.000 0.766 44 S HN 0.405 nan 8.310 nan 0.000 0.533 45 F N 2.269 122.277 119.950 0.096 0.000 2.789 45 F HA 0.399 4.926 4.527 -0.001 0.000 0.300 45 F C 2.066 177.901 175.800 0.058 0.000 1.132 45 F CA -0.616 57.436 58.000 0.086 0.000 1.404 45 F CB -0.603 38.459 39.000 0.104 0.000 1.114 45 F HN 0.449 nan 8.300 nan 0.000 0.584 46 G N 0.687 109.635 108.800 0.246 0.000 2.588 46 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.273 46 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.273 46 G C 0.136 175.107 174.900 0.118 0.000 1.211 46 G CA 0.003 45.187 45.100 0.141 0.000 0.958 46 G HN 0.316 nan 8.290 nan 0.000 0.543 47 N N 1.854 120.610 118.700 0.093 0.000 2.405 47 N HA 0.508 5.248 4.740 -0.001 0.000 0.260 47 N C 0.316 175.871 175.510 0.075 0.000 1.152 47 N CA 0.123 53.215 53.050 0.070 0.000 0.948 47 N CB -0.023 38.493 38.487 0.048 0.000 1.111 47 N HN 0.555 nan 8.380 nan 0.000 0.485 48 L N 2.409 123.673 121.223 0.068 0.000 3.186 48 L HA 0.177 4.516 4.340 -0.001 0.000 0.317 48 L C 1.371 178.264 176.870 0.038 0.000 1.296 48 L CA -0.211 54.663 54.840 0.056 0.000 0.870 48 L CB 0.223 42.323 42.059 0.068 0.000 1.302 48 L HN 0.480 nan 8.230 nan 0.000 0.590 49 S N -0.854 114.866 115.700 0.033 0.000 2.414 49 S HA 0.049 4.518 4.470 -0.001 0.000 0.227 49 S C 0.870 175.480 174.600 0.017 0.000 1.022 49 S CA 0.668 58.883 58.200 0.025 0.000 0.958 49 S CB 0.226 63.441 63.200 0.024 0.000 0.797 49 S HN 0.508 nan 8.310 nan 0.000 0.493 50 S N -0.257 115.451 115.700 0.014 0.000 2.607 50 S HA 0.622 5.092 4.470 -0.001 0.000 0.273 50 S C -2.719 171.880 174.600 -0.001 0.000 1.148 50 S CA -1.234 56.969 58.200 0.005 0.000 0.833 50 S CB 1.491 64.694 63.200 0.004 0.000 1.130 50 S HN 0.015 nan 8.310 nan 0.000 0.470 51 P HA 0.010 nan 4.420 nan 0.000 0.217 51 P C 1.384 178.676 177.300 -0.013 0.000 1.150 51 P CA 1.471 64.560 63.100 -0.018 0.000 0.832 51 P CB -0.409 31.276 31.700 -0.026 0.000 0.787 52 T N -0.387 114.161 114.554 -0.010 0.000 2.821 52 T HA -0.013 4.336 4.350 -0.001 0.000 0.267 52 T C 1.898 176.596 174.700 -0.003 0.000 1.046 52 T CA 1.507 63.602 62.100 -0.008 0.000 1.139 52 T CB -0.628 68.236 68.868 -0.008 0.000 0.871 52 T HN 0.054 nan 8.240 nan 0.000 0.454 53 A N 0.394 123.216 122.820 0.003 0.000 2.014 53 A HA 0.128 4.448 4.320 -0.001 0.000 0.218 53 A C 2.132 179.725 177.584 0.014 0.000 1.163 53 A CA 0.796 52.839 52.037 0.010 0.000 0.652 53 A CB -0.505 18.505 19.000 0.017 0.000 0.808 53 A HN 0.502 nan 8.150 nan 0.000 0.449 54 I N -0.780 119.795 120.570 0.009 0.000 2.353 54 I HA -0.155 4.015 4.170 -0.001 0.000 0.248 54 I C 2.088 178.208 176.117 0.006 0.000 1.119 54 I CA 0.476 61.784 61.300 0.012 0.000 1.417 54 I CB -0.065 37.934 38.000 -0.003 0.000 1.078 54 I HN 0.187 nan 8.210 nan 0.000 0.421 55 L N 0.331 121.551 121.223 -0.005 0.000 2.127 55 L HA -0.112 4.228 4.340 -0.001 0.000 0.211 55 L C 2.131 178.997 176.870 -0.007 0.000 1.089 55 L CA 1.931 56.765 54.840 -0.010 0.000 0.757 55 L CB -1.504 40.545 42.059 -0.016 0.000 0.899 55 L HN 0.281 nan 8.230 nan 0.000 0.434 56 G N -2.089 106.708 108.800 -0.004 0.000 3.393 56 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.255 56 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.255 56 G C 0.475 175.373 174.900 -0.003 0.000 1.097 56 G CA -0.336 44.761 45.100 -0.005 0.000 0.780 56 G HN 0.400 nan 8.290 nan 0.000 0.540 57 N N 0.899 119.603 118.700 0.006 0.000 2.475 57 N HA 0.251 4.991 4.740 -0.001 0.000 0.267 57 N C -1.476 174.024 175.510 -0.017 0.000 1.169 57 N CA -1.235 51.820 53.050 0.009 0.000 0.947 57 N CB 1.889 40.403 38.487 0.045 0.000 1.061 57 N HN -0.163 nan 8.380 nan 0.000 0.466 58 P HA -0.016 nan 4.420 nan 0.000 0.229 58 P C 0.636 177.867 177.300 -0.116 0.000 1.160 58 P CA 1.034 64.099 63.100 -0.059 0.000 0.777 58 P CB 0.273 31.944 31.700 -0.049 0.000 0.814 59 M N -1.834 117.653 119.600 -0.189 0.000 2.435 59 M HA -0.043 4.437 4.480 -0.001 0.000 0.265 59 M C 1.674 177.732 176.300 -0.404 0.000 1.104 59 M CA 0.941 55.967 55.300 -0.458 0.000 1.140 59 M CB -0.311 31.798 32.600 -0.819 0.000 1.372 59 M HN -0.227 nan 8.290 nan 0.000 0.456 60 V N 0.717 120.567 119.914 -0.107 0.000 2.343 60 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 60 V C 2.256 178.383 176.094 0.056 0.000 1.051 60 V CA 1.805 64.168 62.300 0.105 0.000 1.036 60 V CB -0.760 31.128 31.823 0.109 0.000 0.654 60 V HN 0.447 nan 8.190 nan 0.000 0.451 61 R N 0.425 120.925 120.500 0.001 0.000 2.066 61 R HA -0.070 4.270 4.340 -0.001 0.000 0.232 61 R C 2.510 178.813 176.300 0.005 0.000 1.131 61 R CA 1.454 57.553 56.100 -0.001 0.000 0.955 61 R CB -0.708 29.582 30.300 -0.016 0.000 0.851 61 R HN 0.507 nan 8.270 nan 0.000 0.432 62 A N 0.814 123.625 122.820 -0.015 0.000 1.883 62 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 62 A C 1.995 179.611 177.584 0.054 0.000 1.186 62 A CA 1.932 53.970 52.037 0.001 0.000 0.624 62 A CB -0.764 18.213 19.000 -0.037 0.000 0.822 62 A HN 0.413 nan 8.150 nan 0.000 0.444 63 H N -0.480 118.591 119.070 0.003 0.000 2.389 63 H HA 0.013 4.568 4.556 -0.001 0.000 0.299 63 H C 2.171 177.585 175.328 0.142 0.000 1.081 63 H CA 1.729 57.852 56.048 0.124 0.000 1.345 63 H CB -0.577 29.359 29.762 0.291 0.000 1.393 63 H HN 0.344 nan 8.280 nan 0.000 0.520 64 G N 0.669 109.506 108.800 0.062 0.000 2.446 64 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.217 64 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.217 64 G C 1.724 176.625 174.900 0.001 0.000 1.168 64 G CA 0.836 45.944 45.100 0.015 0.000 0.771 64 G HN 0.417 nan 8.290 nan 0.000 0.551 65 K N 0.501 120.906 120.400 0.008 0.000 2.044 65 K HA -0.160 4.160 4.320 -0.001 0.000 0.210 65 K C 2.527 179.151 176.600 0.041 0.000 1.049 65 K CA 1.627 57.927 56.287 0.023 0.000 0.927 65 K CB -0.203 32.306 32.500 0.015 0.000 0.713 65 K HN 0.247 nan 8.250 nan 0.000 0.443 66 K N 0.058 120.458 120.400 0.000 0.000 2.057 66 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 66 K C 2.080 178.682 176.600 0.004 0.000 1.050 66 K CA 1.352 57.637 56.287 -0.002 0.000 0.935 66 K CB -0.036 32.445 32.500 -0.033 0.000 0.715 66 K HN -0.002 nan 8.250 nan 0.000 0.439 67 V N 1.940 121.820 119.914 -0.057 0.000 2.295 67 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 67 V C 2.238 178.489 176.094 0.262 0.000 1.049 67 V CA 1.512 63.859 62.300 0.079 0.000 1.024 67 V CB -0.368 31.508 31.823 0.088 0.000 0.648 67 V HN 0.322 nan 8.190 nan 0.000 0.447 68 L N -0.197 121.194 121.223 0.281 0.000 2.191 68 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 68 L C 2.549 179.705 176.870 0.478 0.000 1.103 68 L CA 1.636 56.733 54.840 0.428 0.000 0.769 68 L CB -0.580 41.671 42.059 0.321 0.000 0.908 68 L HN 0.424 nan 8.230 nan 0.000 0.438 69 T N -1.647 113.096 114.554 0.315 0.000 2.821 69 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 69 T C 2.116 176.932 174.700 0.194 0.000 1.046 69 T CA 1.499 63.763 62.100 0.274 0.000 1.139 69 T CB 0.020 68.984 68.868 0.159 0.000 0.871 69 T HN 0.217 nan 8.240 nan 0.000 0.454 70 S N 0.339 116.131 115.700 0.153 0.000 2.383 70 S HA -0.008 4.462 4.470 -0.001 0.000 0.227 70 S C 1.600 176.278 174.600 0.130 0.000 1.026 70 S CA 0.810 59.054 58.200 0.073 0.000 0.981 70 S CB -0.438 62.829 63.200 0.113 0.000 0.818 70 S HN 0.457 nan 8.310 nan 0.000 0.472 71 F N 1.506 121.529 119.950 0.122 0.000 2.216 71 F HA -0.006 4.521 4.527 -0.001 0.000 0.300 71 F C 2.457 178.062 175.800 -0.325 0.000 1.085 71 F CA 0.986 58.981 58.000 -0.007 0.000 1.326 71 F CB -0.765 38.248 39.000 0.021 0.000 1.027 71 F HN 0.305 nan 8.300 nan 0.000 0.497 72 G N -0.719 107.935 108.800 -0.244 0.000 2.421 72 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 72 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 72 G C 1.315 176.071 174.900 -0.240 0.000 1.143 72 G CA 0.880 45.688 45.100 -0.487 0.000 0.784 72 G HN 0.209 nan 8.290 nan 0.000 0.541 73 D N 1.012 121.338 120.400 -0.124 0.000 2.149 73 D HA 0.028 4.668 4.640 -0.001 0.000 0.201 73 D C 2.771 178.977 176.300 -0.157 0.000 0.972 73 D CA 1.040 54.951 54.000 -0.148 0.000 0.835 73 D CB -0.287 40.384 40.800 -0.214 0.000 0.966 73 D HN 0.298 nan 8.370 nan 0.000 0.476 74 A N 0.667 123.439 122.820 -0.079 0.000 1.898 74 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 74 A C 2.480 179.968 177.584 -0.159 0.000 1.181 74 A CA 0.955 52.999 52.037 0.013 0.000 0.620 74 A CB -0.738 18.359 19.000 0.161 0.000 0.819 74 A HN 0.128 nan 8.150 nan 0.000 0.442 75 V N 0.355 120.090 119.914 -0.297 0.000 2.469 75 V HA -0.228 3.891 4.120 -0.001 0.000 0.251 75 V C 2.407 178.318 176.094 -0.305 0.000 1.064 75 V CA 2.186 64.236 62.300 -0.416 0.000 1.066 75 V CB -0.549 30.873 31.823 -0.668 0.000 0.667 75 V HN 0.410 nan 8.190 nan 0.000 0.461 76 K N -0.120 120.147 120.400 -0.222 0.000 2.167 76 K HA 0.069 4.389 4.320 -0.001 0.000 0.203 76 K C 0.922 177.447 176.600 -0.124 0.000 1.052 76 K CA 0.603 56.808 56.287 -0.136 0.000 0.956 76 K CB -0.264 32.188 32.500 -0.081 0.000 0.735 76 K HN 0.405 nan 8.250 nan 0.000 0.451 77 N N 1.259 119.882 118.700 -0.129 0.000 2.699 77 N HA 0.150 4.889 4.740 -0.001 0.000 0.317 77 N C 0.607 176.058 175.510 -0.098 0.000 1.661 77 N CA -0.020 52.972 53.050 -0.097 0.000 0.979 77 N CB 0.557 38.995 38.487 -0.083 0.000 1.329 77 N HN 0.016 nan 8.380 nan 0.000 0.497 78 L N -0.440 120.674 121.223 -0.182 0.000 2.447 78 L HA -0.133 4.207 4.340 -0.001 0.000 0.225 78 L C 0.889 177.774 176.870 0.025 0.000 1.148 78 L CA 1.095 55.805 54.840 -0.216 0.000 0.808 78 L CB 0.016 41.647 42.059 -0.714 0.000 0.928 78 L HN 0.040 nan 8.230 nan 0.000 0.448 79 D N -1.602 118.814 120.400 0.026 0.000 2.423 79 D HA -0.031 4.608 4.640 -0.001 0.000 0.208 79 D C 0.954 177.297 176.300 0.071 0.000 1.068 79 D CA 0.396 54.454 54.000 0.096 0.000 0.860 79 D CB 0.085 40.933 40.800 0.080 0.000 0.992 79 D HN 0.143 nan 8.370 nan 0.000 0.504 80 N N 0.983 119.706 118.700 0.038 0.000 2.453 80 N HA 0.139 4.878 4.740 -0.001 0.000 0.270 80 N C 1.166 176.699 175.510 0.038 0.000 1.195 80 N CA -0.033 53.031 53.050 0.023 0.000 0.902 80 N CB -0.173 38.309 38.487 -0.010 0.000 1.186 80 N HN 0.005 nan 8.380 nan 0.000 0.510 81 I N -0.381 120.246 120.570 0.095 0.000 2.286 81 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 81 I C 2.310 178.533 176.117 0.176 0.000 1.115 81 I CA 0.940 62.340 61.300 0.167 0.000 1.392 81 I CB -0.156 37.972 38.000 0.213 0.000 1.065 81 I HN 0.406 nan 8.210 nan 0.000 0.418 82 K N 1.761 122.226 120.400 0.109 0.000 1.969 82 K HA -0.245 4.075 4.320 -0.001 0.000 0.216 82 K C 1.801 178.426 176.600 0.041 0.000 1.048 82 K CA 2.325 58.658 56.287 0.075 0.000 0.948 82 K CB -0.284 32.246 32.500 0.050 0.000 0.726 82 K HN 0.297 nan 8.250 nan 0.000 0.442 83 N N -0.616 118.089 118.700 0.008 0.000 2.091 83 N HA -0.165 4.574 4.740 -0.001 0.000 0.193 83 N C 1.590 177.053 175.510 -0.078 0.000 1.021 83 N CA 2.004 55.036 53.050 -0.029 0.000 0.862 83 N CB -0.114 38.354 38.487 -0.032 0.000 1.018 83 N HN 0.293 nan 8.380 nan 0.000 0.429 84 T N -0.241 114.233 114.554 -0.134 0.000 2.720 84 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 84 T C 1.048 175.428 174.700 -0.533 0.000 1.037 84 T CA 1.186 63.075 62.100 -0.353 0.000 1.144 84 T CB -0.203 68.389 68.868 -0.459 0.000 0.864 84 T HN 0.212 nan 8.240 nan 0.000 0.444 85 F N 0.326 120.218 119.950 -0.097 0.000 2.695 85 F HA 0.517 5.044 4.527 -0.001 0.000 0.303 85 F C 2.095 177.833 175.800 -0.104 0.000 1.091 85 F CA -0.467 57.459 58.000 -0.124 0.000 1.300 85 F CB -0.396 38.497 39.000 -0.178 0.000 1.071 85 F HN 0.064 nan 8.300 nan 0.000 0.578 86 A N 0.416 123.250 122.820 0.023 0.000 1.917 86 A HA -0.309 4.010 4.320 -0.001 0.000 0.219 86 A C 2.240 179.816 177.584 -0.015 0.000 1.182 86 A CA 2.274 54.307 52.037 -0.006 0.000 0.633 86 A CB -0.801 18.186 19.000 -0.022 0.000 0.819 86 A HN 0.502 nan 8.150 nan 0.000 0.448 87 Q N -0.557 119.229 119.800 -0.025 0.000 2.230 87 Q HA 0.002 4.341 4.340 -0.001 0.000 0.202 87 Q C 1.825 177.830 176.000 0.008 0.000 0.963 87 Q CA 1.082 56.873 55.803 -0.021 0.000 0.866 87 Q CB -0.233 28.485 28.738 -0.033 0.000 0.931 87 Q HN 0.649 nan 8.270 nan 0.000 0.452 88 L N 0.273 121.525 121.223 0.049 0.000 2.156 88 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 88 L C 2.651 179.629 176.870 0.179 0.000 1.095 88 L CA 0.916 55.847 54.840 0.152 0.000 0.770 88 L CB -0.376 41.806 42.059 0.205 0.000 0.914 88 L HN 0.274 nan 8.230 nan 0.000 0.439 89 S N -0.108 115.626 115.700 0.056 0.000 2.368 89 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 89 S C 1.840 176.426 174.600 -0.025 0.000 1.030 89 S CA 1.421 59.617 58.200 -0.006 0.000 0.999 89 S CB -0.044 63.123 63.200 -0.056 0.000 0.844 89 S HN 0.425 nan 8.310 nan 0.000 0.459 90 E N 0.226 120.401 120.200 -0.042 0.000 2.106 90 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 90 E C 2.084 178.627 176.600 -0.095 0.000 0.984 90 E CA 1.121 57.472 56.400 -0.083 0.000 0.806 90 E CB -0.258 29.403 29.700 -0.066 0.000 0.750 90 E HN 0.415 nan 8.360 nan 0.000 0.458 91 L N 0.671 121.853 121.223 -0.068 0.000 1.994 91 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 91 L C 1.992 178.745 176.870 -0.195 0.000 1.071 91 L CA 2.073 56.829 54.840 -0.140 0.000 0.745 91 L CB -0.467 41.496 42.059 -0.160 0.000 0.892 91 L HN 0.068 nan 8.230 nan 0.000 0.431 92 H N -1.749 117.296 119.070 -0.042 0.000 2.357 92 H HA -0.084 4.471 4.556 -0.001 0.000 0.301 92 H C 2.239 177.578 175.328 0.019 0.000 1.082 92 H CA 1.871 57.942 56.048 0.038 0.000 1.342 92 H CB -0.512 29.362 29.762 0.186 0.000 1.389 92 H HN 0.423 nan 8.280 nan 0.000 0.511 93 C N 0.122 119.423 119.300 0.002 0.000 2.587 93 C HA -0.057 4.403 4.460 -0.001 0.000 0.282 93 C C 2.310 177.072 174.990 -0.380 0.000 1.277 93 C CA 0.690 59.477 59.018 -0.384 0.000 1.702 93 C CB -0.222 27.044 27.740 -0.791 0.000 2.113 93 C HN 0.599 nan 8.230 nan 0.000 0.490 94 D N 0.425 120.628 120.400 -0.328 0.000 2.137 94 D HA -0.060 4.580 4.640 -0.001 0.000 0.202 94 D C 2.115 178.159 176.300 -0.426 0.000 0.970 94 D CA 1.275 55.095 54.000 -0.300 0.000 0.837 94 D CB -0.215 40.485 40.800 -0.166 0.000 0.981 94 D HN 0.335 nan 8.370 nan 0.000 0.475 95 K N -0.288 119.901 120.400 -0.351 0.000 2.141 95 K HA 0.100 4.419 4.320 -0.001 0.000 0.202 95 K C 1.641 178.047 176.600 -0.323 0.000 1.045 95 K CA 0.281 56.394 56.287 -0.290 0.000 0.971 95 K CB 0.117 32.514 32.500 -0.171 0.000 0.795 95 K HN -0.082 nan 8.250 nan 0.000 0.459 96 L N 0.168 121.238 121.223 -0.254 0.000 2.354 96 L HA 0.130 4.470 4.340 -0.001 0.000 0.212 96 L C -0.229 176.735 176.870 0.156 0.000 1.091 96 L CA 1.131 55.948 54.840 -0.038 0.000 0.828 96 L CB -1.071 40.929 42.059 -0.099 0.000 0.973 96 L HN 0.422 nan 8.230 nan 0.000 0.461 97 H N -2.045 117.115 119.070 0.149 0.000 2.819 97 H HA -0.104 4.452 4.556 -0.001 0.000 0.315 97 H C -0.087 175.401 175.328 0.266 0.000 1.242 97 H CA -0.187 55.990 56.048 0.215 0.000 1.157 97 H CB -1.553 28.324 29.762 0.192 0.000 1.451 97 H HN -0.012 nan 8.280 nan 0.000 0.430 98 V N 0.876 120.937 119.914 0.244 0.000 2.546 98 V HA 0.047 4.166 4.120 -0.001 0.000 0.284 98 V C 0.940 177.010 176.094 -0.040 0.000 1.050 98 V CA -0.289 62.010 62.300 -0.002 0.000 0.981 98 V CB 1.591 33.298 31.823 -0.194 0.000 0.990 98 V HN 0.398 nan 8.190 nan 0.000 0.474 99 D N 5.596 125.934 120.400 -0.103 0.000 2.350 99 D HA 0.151 4.791 4.640 -0.001 0.000 0.249 99 D C -1.743 174.192 176.300 -0.609 0.000 1.119 99 D CA -1.559 52.274 54.000 -0.279 0.000 0.886 99 D CB 2.231 42.940 40.800 -0.152 0.000 1.195 99 D HN 0.238 nan 8.370 nan 0.000 0.437 100 P HA -0.166 nan 4.420 nan 0.000 0.219 100 P C 0.806 177.865 177.300 -0.401 0.000 1.144 100 P CA 0.972 63.642 63.100 -0.716 0.000 0.806 100 P CB 0.265 31.786 31.700 -0.298 0.000 0.771 101 E N -0.033 120.005 120.200 -0.269 0.000 2.274 101 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 101 E C 1.248 177.795 176.600 -0.087 0.000 0.996 101 E CA 1.231 57.556 56.400 -0.124 0.000 0.840 101 E CB -0.939 28.703 29.700 -0.096 0.000 0.772 101 E HN 0.281 nan 8.360 nan 0.000 0.491 102 N N -0.853 117.764 118.700 -0.138 0.000 2.457 102 N HA -0.012 4.727 4.740 -0.001 0.000 0.180 102 N C 0.652 176.211 175.510 0.082 0.000 1.050 102 N CA 0.479 53.525 53.050 -0.007 0.000 0.906 102 N CB -0.035 38.475 38.487 0.038 0.000 0.968 102 N HN 0.110 nan 8.380 nan 0.000 0.445 103 F N 1.169 121.131 119.950 0.021 0.000 2.186 103 F HA 0.014 4.541 4.527 -0.001 0.000 0.299 103 F C 2.503 178.329 175.800 0.043 0.000 1.090 103 F CA 0.719 58.723 58.000 0.007 0.000 1.307 103 F CB -0.574 38.402 39.000 -0.039 0.000 1.019 103 F HN 0.048 nan 8.300 nan 0.000 0.489 104 R N 1.340 121.959 120.500 0.199 0.000 2.090 104 R HA -0.091 4.248 4.340 -0.001 0.000 0.228 104 R C 2.100 178.464 176.300 0.108 0.000 1.110 104 R CA 1.217 57.397 56.100 0.135 0.000 0.973 104 R CB -0.883 29.467 30.300 0.084 0.000 0.869 104 R HN 0.324 nan 8.270 nan 0.000 0.440 105 L N 0.896 122.150 121.223 0.053 0.000 2.083 105 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 105 L C 2.578 179.537 176.870 0.148 0.000 1.083 105 L CA 0.796 55.638 54.840 0.002 0.000 0.752 105 L CB -0.476 41.408 42.059 -0.293 0.000 0.899 105 L HN 0.182 nan 8.230 nan 0.000 0.433 106 L N -0.005 121.322 121.223 0.174 0.000 2.056 106 L HA -0.025 4.315 4.340 -0.001 0.000 0.207 106 L C 2.311 179.293 176.870 0.186 0.000 1.078 106 L CA 2.070 57.032 54.840 0.203 0.000 0.749 106 L CB -0.931 41.274 42.059 0.243 0.000 0.901 106 L HN 0.092 nan 8.230 nan 0.000 0.433 107 G N -1.324 107.601 108.800 0.207 0.000 2.422 107 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 107 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 107 G C 1.209 176.183 174.900 0.123 0.000 1.140 107 G CA 0.757 45.963 45.100 0.177 0.000 0.775 107 G HN 0.402 nan 8.290 nan 0.000 0.545 108 D N 0.601 121.084 120.400 0.139 0.000 2.117 108 D HA -0.058 4.581 4.640 -0.001 0.000 0.197 108 D C 2.465 178.831 176.300 0.110 0.000 0.987 108 D CA 0.395 54.475 54.000 0.134 0.000 0.829 108 D CB -0.141 40.746 40.800 0.146 0.000 0.961 108 D HN 0.344 nan 8.370 nan 0.000 0.460 109 I N 0.243 120.882 120.570 0.115 0.000 2.226 109 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 109 I C 2.279 178.394 176.117 -0.004 0.000 1.100 109 I CA 0.466 61.807 61.300 0.069 0.000 1.374 109 I CB -0.088 37.966 38.000 0.089 0.000 1.057 109 I HN 0.009 nan 8.210 nan 0.000 0.413 110 L N 0.665 121.867 121.223 -0.036 0.000 1.990 110 L HA -0.254 4.085 4.340 -0.001 0.000 0.213 110 L C 2.321 179.095 176.870 -0.161 0.000 1.072 110 L CA 1.986 56.742 54.840 -0.141 0.000 0.755 110 L CB -0.527 41.377 42.059 -0.259 0.000 0.889 110 L HN 0.112 nan 8.230 nan 0.000 0.432 111 I N -0.327 120.209 120.570 -0.056 0.000 2.208 111 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 111 I C 2.603 178.649 176.117 -0.118 0.000 1.097 111 I CA 1.596 62.883 61.300 -0.020 0.000 1.363 111 I CB -1.129 36.986 38.000 0.192 0.000 1.051 111 I HN 0.310 nan 8.210 nan 0.000 0.413 112 I N -0.269 120.269 120.570 -0.054 0.000 2.315 112 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 112 I C 2.528 178.577 176.117 -0.113 0.000 1.117 112 I CA 0.814 62.084 61.300 -0.050 0.000 1.404 112 I CB -0.289 37.708 38.000 -0.004 0.000 1.071 112 I HN -0.032 nan 8.210 nan 0.000 0.419 113 V N 0.714 120.547 119.914 -0.135 0.000 2.379 113 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 113 V C 2.290 178.260 176.094 -0.207 0.000 1.044 113 V CA 1.460 63.682 62.300 -0.130 0.000 1.036 113 V CB -0.265 31.460 31.823 -0.164 0.000 0.664 113 V HN 0.347 nan 8.190 nan 0.000 0.453 114 L N -0.081 120.917 121.223 -0.374 0.000 2.201 114 L HA -0.102 4.238 4.340 -0.001 0.000 0.212 114 L C 2.647 179.196 176.870 -0.536 0.000 1.105 114 L CA 1.240 55.814 54.840 -0.442 0.000 0.775 114 L CB -0.654 41.015 42.059 -0.651 0.000 0.913 114 L HN 0.367 nan 8.230 nan 0.000 0.440 115 A N 0.126 122.540 122.820 -0.675 0.000 1.898 115 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 115 A C 2.477 179.961 177.584 -0.167 0.000 1.181 115 A CA 1.575 53.330 52.037 -0.470 0.000 0.620 115 A CB -0.614 18.290 19.000 -0.160 0.000 0.819 115 A HN 0.377 nan 8.150 nan 0.000 0.442 116 A N -1.669 121.070 122.820 -0.134 0.000 2.121 116 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 116 A C 1.901 179.341 177.584 -0.241 0.000 1.154 116 A CA 1.344 53.305 52.037 -0.128 0.000 0.679 116 A CB -0.774 18.163 19.000 -0.105 0.000 0.795 116 A HN 0.733 nan 8.150 nan 0.000 0.458 117 H N -3.044 115.797 119.070 -0.381 0.000 2.520 117 H HA 0.113 4.669 4.556 -0.001 0.000 0.279 117 H C 0.747 175.654 175.328 -0.701 0.000 0.990 117 H CA 0.877 56.574 56.048 -0.586 0.000 1.288 117 H CB 0.231 29.514 29.762 -0.799 0.000 1.446 117 H HN 0.579 nan 8.280 nan 0.000 0.538 118 F N 0.272 120.184 119.950 -0.062 0.000 2.731 118 F HA 0.346 4.872 4.527 -0.001 0.000 0.298 118 F C 1.671 177.477 175.800 0.011 0.000 1.106 118 F CA 0.449 58.432 58.000 -0.029 0.000 1.329 118 F CB 0.133 39.120 39.000 -0.023 0.000 1.100 118 F HN 0.083 nan 8.300 nan 0.000 0.592 119 A N 1.176 124.072 122.820 0.126 0.000 5.481 119 A HA -0.422 3.898 4.320 -0.001 0.000 0.318 119 A C 1.856 179.540 177.584 0.167 0.000 1.837 119 A CA 1.970 54.067 52.037 0.099 0.000 0.717 119 A CB -1.469 17.555 19.000 0.039 0.000 1.349 119 A HN 0.370 nan 8.150 nan 0.000 0.388 120 K N 0.603 121.078 120.400 0.125 0.000 2.442 120 K HA -0.144 4.175 4.320 -0.001 0.000 0.199 120 K C 1.761 178.442 176.600 0.136 0.000 1.044 120 K CA 1.433 57.791 56.287 0.118 0.000 0.941 120 K CB -0.142 32.403 32.500 0.075 0.000 0.759 120 K HN 0.677 nan 8.250 nan 0.000 0.472 121 E N 0.454 120.758 120.200 0.173 0.000 2.347 121 E HA -0.108 4.241 4.350 -0.001 0.000 0.196 121 E C -0.258 176.450 176.600 0.180 0.000 1.008 121 E CA 0.070 56.559 56.400 0.150 0.000 0.852 121 E CB 0.119 29.916 29.700 0.160 0.000 0.783 121 E HN 0.101 nan 8.360 nan 0.000 0.505 122 F N 2.659 122.648 119.950 0.065 0.000 2.567 122 F HA 0.133 4.659 4.527 -0.001 0.000 0.352 122 F C 0.152 175.984 175.800 0.054 0.000 1.229 122 F CA -0.469 57.559 58.000 0.046 0.000 1.228 122 F CB -0.297 38.749 39.000 0.078 0.000 1.568 122 F HN -0.169 nan 8.300 nan 0.000 0.634 123 T N 2.562 117.069 114.554 -0.078 0.000 2.788 123 T HA 0.277 4.627 4.350 -0.001 0.000 0.287 123 T C -1.695 172.900 174.700 -0.175 0.000 1.007 123 T CA -1.592 60.462 62.100 -0.075 0.000 1.005 123 T CB 1.160 70.008 68.868 -0.033 0.000 1.012 123 T HN 0.215 nan 8.240 nan 0.000 0.530 124 P HA -0.059 nan 4.420 nan 0.000 0.218 124 P C 1.002 178.240 177.300 -0.104 0.000 1.148 124 P CA 0.920 63.963 63.100 -0.096 0.000 0.822 124 P CB 0.034 31.713 31.700 -0.036 0.000 0.784 125 D N -1.751 118.602 120.400 -0.079 0.000 2.194 125 D HA -0.094 4.546 4.640 -0.001 0.000 0.204 125 D C 1.960 178.219 176.300 -0.069 0.000 0.964 125 D CA 0.671 54.639 54.000 -0.053 0.000 0.846 125 D CB -0.838 39.948 40.800 -0.023 0.000 0.962 125 D HN 0.148 nan 8.370 nan 0.000 0.490 126 C N 0.785 120.009 119.300 -0.128 0.000 2.453 126 C HA -0.099 4.361 4.460 -0.001 0.000 0.277 126 C C 2.694 177.529 174.990 -0.259 0.000 1.262 126 C CA 1.016 59.960 59.018 -0.124 0.000 1.718 126 C CB -0.895 26.736 27.740 -0.181 0.000 2.031 126 C HN 0.341 nan 8.230 nan 0.000 0.480 127 Q N 0.523 119.924 119.800 -0.665 0.000 2.082 127 Q HA -0.281 4.059 4.340 -0.001 0.000 0.211 127 Q C 2.279 178.251 176.000 -0.047 0.000 1.002 127 Q CA 2.787 58.263 55.803 -0.545 0.000 0.868 127 Q CB -0.415 28.108 28.738 -0.358 0.000 0.931 127 Q HN 0.747 nan 8.270 nan 0.000 0.414 128 A N 0.459 123.256 122.820 -0.039 0.000 1.908 128 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 128 A C 2.274 179.890 177.584 0.054 0.000 1.181 128 A CA 2.103 54.150 52.037 0.017 0.000 0.627 128 A CB -1.106 17.890 19.000 -0.007 0.000 0.818 128 A HN 0.629 nan 8.150 nan 0.000 0.445 129 A N -1.858 120.996 122.820 0.057 0.000 1.898 129 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 129 A C 1.981 179.580 177.584 0.024 0.000 1.181 129 A CA 1.310 53.376 52.037 0.048 0.000 0.620 129 A CB -0.817 18.173 19.000 -0.018 0.000 0.819 129 A HN 0.731 nan 8.150 nan 0.000 0.442 130 W N -0.012 121.351 121.300 0.105 0.000 2.381 130 W HA -0.112 4.548 4.660 -0.001 0.000 0.301 130 W C 2.646 179.254 176.519 0.148 0.000 1.205 130 W CA 1.221 58.658 57.345 0.154 0.000 1.285 130 W CB -0.050 29.560 29.460 0.250 0.000 1.133 130 W HN 0.292 nan 8.180 nan 0.000 0.521 131 Q N 0.571 120.560 119.800 0.315 0.000 2.096 131 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 131 Q C 2.054 178.137 176.000 0.137 0.000 0.982 131 Q CA 1.598 57.525 55.803 0.207 0.000 0.850 131 Q CB -0.801 28.018 28.738 0.134 0.000 0.901 131 Q HN 0.386 nan 8.270 nan 0.000 0.422 132 K N 0.506 120.960 120.400 0.090 0.000 2.057 132 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 132 K C 2.164 178.814 176.600 0.083 0.000 1.049 132 K CA 0.839 57.129 56.287 0.005 0.000 0.931 132 K CB -0.164 32.276 32.500 -0.100 0.000 0.714 132 K HN 0.110 nan 8.250 nan 0.000 0.440 133 L N 1.200 122.551 121.223 0.213 0.000 2.012 133 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 133 L C 2.090 179.099 176.870 0.232 0.000 1.073 133 L CA 1.458 56.447 54.840 0.249 0.000 0.748 133 L CB -0.498 41.553 42.059 -0.012 0.000 0.891 133 L HN -0.014 nan 8.230 nan 0.000 0.431 134 V N -0.348 119.731 119.914 0.274 0.000 2.515 134 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 134 V C 2.813 179.019 176.094 0.188 0.000 1.058 134 V CA 1.828 64.326 62.300 0.330 0.000 1.064 134 V CB -0.550 31.456 31.823 0.305 0.000 0.675 134 V HN 0.463 nan 8.190 nan 0.000 0.461 135 R N -0.266 120.310 120.500 0.127 0.000 2.066 135 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 135 R C 2.356 178.678 176.300 0.037 0.000 1.131 135 R CA 1.730 57.871 56.100 0.068 0.000 0.955 135 R CB -0.355 29.959 30.300 0.025 0.000 0.851 135 R HN 0.540 nan 8.270 nan 0.000 0.432 136 V N -0.914 119.010 119.914 0.017 0.000 2.548 136 V HA -0.096 4.023 4.120 -0.001 0.000 0.249 136 V C 1.901 177.983 176.094 -0.020 0.000 1.055 136 V CA 1.434 63.736 62.300 0.003 0.000 1.065 136 V CB -0.040 31.781 31.823 -0.005 0.000 0.681 136 V HN 0.052 nan 8.190 nan 0.000 0.462 137 V N 1.076 120.937 119.914 -0.089 0.000 2.379 137 V HA -0.059 4.061 4.120 -0.001 0.000 0.245 137 V C 3.134 178.985 176.094 -0.406 0.000 1.044 137 V CA 2.001 64.053 62.300 -0.414 0.000 1.036 137 V CB -1.149 30.330 31.823 -0.574 0.000 0.664 137 V HN 0.670 nan 8.190 nan 0.000 0.453 138 A N -0.462 122.265 122.820 -0.156 0.000 1.908 138 A HA -0.318 4.002 4.320 -0.001 0.000 0.218 138 A C 2.091 179.681 177.584 0.011 0.000 1.181 138 A CA 2.427 54.433 52.037 -0.051 0.000 0.627 138 A CB -0.843 18.235 19.000 0.130 0.000 0.818 138 A HN 0.753 nan 8.150 nan 0.000 0.445 139 H N -0.410 118.626 119.070 -0.058 0.000 2.389 139 H HA 0.128 4.684 4.556 -0.001 0.000 0.299 139 H C 2.130 177.422 175.328 -0.060 0.000 1.081 139 H CA 1.652 57.687 56.048 -0.022 0.000 1.345 139 H CB -0.149 29.603 29.762 -0.017 0.000 1.393 139 H HN 0.395 nan 8.280 nan 0.000 0.520 140 A N 0.284 123.062 122.820 -0.070 0.000 1.969 140 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 140 A C 2.320 179.796 177.584 -0.179 0.000 1.169 140 A CA 1.285 53.254 52.037 -0.114 0.000 0.635 140 A CB -0.636 18.345 19.000 -0.031 0.000 0.810 140 A HN 0.478 nan 8.150 nan 0.000 0.445 141 L N -1.198 119.839 121.223 -0.311 0.000 2.240 141 L HA -0.046 4.294 4.340 -0.001 0.000 0.211 141 L C 2.738 179.560 176.870 -0.079 0.000 1.106 141 L CA 0.834 55.443 54.840 -0.386 0.000 0.793 141 L CB -0.254 41.218 42.059 -0.978 0.000 0.927 141 L HN 0.394 nan 8.230 nan 0.000 0.446 142 A N 0.229 123.099 122.820 0.083 0.000 2.218 142 A HA -0.080 4.240 4.320 -0.001 0.000 0.209 142 A C 2.320 179.975 177.584 0.119 0.000 1.168 142 A CA 0.431 52.684 52.037 0.361 0.000 0.804 142 A CB -0.429 18.723 19.000 0.253 0.000 0.834 142 A HN 0.416 nan 8.150 nan 0.000 0.482 143 R N -0.076 120.322 120.500 -0.170 0.000 2.120 143 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 143 R C 1.084 177.147 176.300 -0.394 0.000 1.123 143 R CA 1.821 57.667 56.100 -0.423 0.000 0.975 143 R CB -0.252 29.849 30.300 -0.332 0.000 0.866 143 R HN 0.128 nan 8.270 nan 0.000 0.446 144 K N -0.037 120.236 120.400 -0.212 0.000 2.522 144 K HA 0.006 4.326 4.320 -0.001 0.000 0.194 144 K C -0.193 176.298 176.600 -0.182 0.000 1.026 144 K CA 0.240 56.416 56.287 -0.186 0.000 1.119 144 K CB 0.040 32.447 32.500 -0.154 0.000 0.856 144 K HN 0.260 nan 8.250 nan 0.000 0.513 145 Y N 0.020 120.293 120.300 -0.044 0.000 2.496 145 Y HA 0.098 4.647 4.550 -0.001 0.000 0.313 145 Y C 0.041 176.132 175.900 0.319 0.000 1.184 145 Y CA 0.034 58.202 58.100 0.114 0.000 1.275 145 Y CB -0.215 38.331 38.460 0.143 0.000 1.103 145 Y HN 0.155 nan 8.280 nan 0.000 0.513 146 H N 0.000 119.130 119.070 0.101 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.090 56.048 0.070 0.000 1.023 146 H CB 0.000 29.789 29.762 0.045 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496