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 1qsi_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.112 176.094 0.030 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 2 H N 1.474 120.519 119.070 -0.041 0.000 2.685 2 H HA 0.721 5.278 4.556 0.001 0.000 0.307 2 H C -1.841 173.461 175.328 -0.044 0.000 1.017 2 H CA -0.592 55.432 56.048 -0.040 0.000 1.237 2 H CB 1.255 30.998 29.762 -0.031 0.000 1.409 2 H HN 0.687 nan 8.280 nan 0.000 0.488 3 L N 4.261 125.180 121.223 -0.507 0.000 2.331 3 L HA 0.256 4.597 4.340 0.001 0.000 0.275 3 L C 0.985 177.538 176.870 -0.528 0.000 1.022 3 L CA -0.983 53.572 54.840 -0.475 0.000 0.812 3 L CB 2.101 44.005 42.059 -0.259 0.000 1.257 3 L HN 0.671 nan 8.230 nan 0.000 0.435 4 T N -1.641 112.680 114.554 -0.389 0.000 2.868 4 T HA 0.191 4.542 4.350 0.001 0.000 0.292 4 T C -1.940 172.681 174.700 -0.131 0.000 1.028 4 T CA -1.448 60.533 62.100 -0.198 0.000 1.059 4 T CB 1.140 69.943 68.868 -0.109 0.000 0.991 4 T HN 0.348 nan 8.240 nan 0.000 0.531 5 P HA -0.137 nan 4.420 nan 0.000 0.218 5 P C 1.551 178.813 177.300 -0.062 0.000 1.148 5 P CA 0.971 64.035 63.100 -0.059 0.000 0.822 5 P CB 0.055 31.735 31.700 -0.032 0.000 0.784 6 E N 0.490 120.655 120.200 -0.058 0.000 2.072 6 E HA -0.193 4.158 4.350 0.001 0.000 0.191 6 E C 1.797 178.357 176.600 -0.067 0.000 0.985 6 E CA 1.338 57.706 56.400 -0.052 0.000 0.801 6 E CB -1.141 28.534 29.700 -0.042 0.000 0.750 6 E HN 0.421 nan 8.360 nan 0.000 0.452 7 E N 1.090 121.234 120.200 -0.092 0.000 2.072 7 E HA -0.122 4.229 4.350 0.001 0.000 0.191 7 E C 2.151 178.671 176.600 -0.133 0.000 0.985 7 E CA 0.941 57.272 56.400 -0.115 0.000 0.801 7 E CB -0.091 29.523 29.700 -0.143 0.000 0.750 7 E HN 0.204 nan 8.360 nan 0.000 0.452 8 K N 1.165 121.485 120.400 -0.133 0.000 2.063 8 K HA -0.179 4.142 4.320 0.001 0.000 0.208 8 K C 2.364 178.904 176.600 -0.101 0.000 1.048 8 K CA 1.772 57.979 56.287 -0.134 0.000 0.928 8 K CB -0.150 32.279 32.500 -0.118 0.000 0.713 8 K HN 0.085 nan 8.250 nan 0.000 0.442 9 S N 0.165 115.822 115.700 -0.071 0.000 2.383 9 S HA -0.074 4.397 4.470 0.001 0.000 0.227 9 S C 2.180 176.764 174.600 -0.025 0.000 1.026 9 S CA 0.953 59.128 58.200 -0.041 0.000 0.981 9 S CB -0.266 62.916 63.200 -0.030 0.000 0.818 9 S HN 0.417 nan 8.310 nan 0.000 0.472 10 A N 1.346 124.144 122.820 -0.036 0.000 1.902 10 A HA 0.059 4.379 4.320 0.001 0.000 0.217 10 A C 2.437 180.044 177.584 0.038 0.000 1.181 10 A CA 1.731 53.764 52.037 -0.006 0.000 0.623 10 A CB -1.178 17.809 19.000 -0.022 0.000 0.818 10 A HN 0.485 nan 8.150 nan 0.000 0.443 11 V N -0.476 119.398 119.914 -0.067 0.000 2.295 11 V HA -0.223 3.897 4.120 0.001 0.000 0.246 11 V C 2.776 178.917 176.094 0.078 0.000 1.049 11 V CA 2.516 64.723 62.300 -0.155 0.000 1.024 11 V CB -1.171 30.369 31.823 -0.472 0.000 0.648 11 V HN 0.606 nan 8.190 nan 0.000 0.447 12 T N 0.276 114.846 114.554 0.026 0.000 2.708 12 T HA -0.176 4.174 4.350 0.001 0.000 0.266 12 T C 2.057 176.841 174.700 0.141 0.000 1.037 12 T CA 1.704 63.853 62.100 0.082 0.000 1.146 12 T CB -0.471 68.402 68.868 0.008 0.000 0.865 12 T HN 0.568 nan 8.240 nan 0.000 0.435 13 A N 1.164 124.037 122.820 0.089 0.000 1.865 13 A HA -0.064 4.257 4.320 0.001 0.000 0.217 13 A C 2.265 179.893 177.584 0.073 0.000 1.191 13 A CA 1.551 53.629 52.037 0.068 0.000 0.623 13 A CB -0.935 18.085 19.000 0.034 0.000 0.826 13 A HN 0.413 nan 8.150 nan 0.000 0.444 14 L N -1.343 119.934 121.223 0.090 0.000 2.056 14 L HA -0.114 4.226 4.340 0.001 0.000 0.207 14 L C 2.298 179.210 176.870 0.071 0.000 1.078 14 L CA 1.721 56.533 54.840 -0.047 0.000 0.749 14 L CB -0.514 41.513 42.059 -0.054 0.000 0.901 14 L HN 0.682 nan 8.230 nan 0.000 0.433 15 W N 0.305 121.673 121.300 0.112 0.000 2.374 15 W HA -0.150 4.511 4.660 0.001 0.000 0.288 15 W C 1.905 178.497 176.519 0.122 0.000 1.218 15 W CA 1.276 58.720 57.345 0.165 0.000 1.245 15 W CB -0.323 29.253 29.460 0.192 0.000 1.126 15 W HN 0.395 nan 8.180 nan 0.000 0.545 16 G N 0.505 109.404 108.800 0.165 0.000 2.498 16 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 16 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 16 G C 1.431 176.344 174.900 0.021 0.000 1.119 16 G CA 0.568 45.714 45.100 0.077 0.000 0.766 16 G HN 0.274 nan 8.290 nan 0.000 0.552 17 K N -0.342 120.079 120.400 0.035 0.000 2.367 17 K HA 0.228 4.549 4.320 0.001 0.000 0.194 17 K C 0.084 176.755 176.600 0.118 0.000 1.027 17 K CA -0.266 56.093 56.287 0.119 0.000 1.075 17 K CB 1.111 33.767 32.500 0.259 0.000 0.845 17 K HN 0.112 nan 8.250 nan 0.000 0.529 18 V N 2.981 122.849 119.914 -0.077 0.000 2.530 18 V HA 0.026 4.146 4.120 0.001 0.000 0.282 18 V C 0.094 176.025 176.094 -0.272 0.000 1.048 18 V CA -0.819 61.327 62.300 -0.256 0.000 0.997 18 V CB 1.034 32.357 31.823 -0.834 0.000 0.987 18 V HN 0.239 nan 8.190 nan 0.000 0.477 19 N N 4.764 123.348 118.700 -0.193 0.000 2.439 19 N HA 0.116 4.857 4.740 0.001 0.000 0.243 19 N C 0.743 176.158 175.510 -0.159 0.000 1.088 19 N CA -0.044 52.926 53.050 -0.134 0.000 0.940 19 N CB 1.533 39.969 38.487 -0.085 0.000 1.180 19 N HN 0.358 nan 8.380 nan 0.000 0.505 20 V N 3.117 122.949 119.914 -0.138 0.000 2.332 20 V HA -0.232 3.889 4.120 0.001 0.000 0.248 20 V C 1.489 177.570 176.094 -0.021 0.000 1.055 20 V CA 1.740 64.000 62.300 -0.066 0.000 1.038 20 V CB -0.410 31.452 31.823 0.064 0.000 0.651 20 V HN 0.564 nan 8.190 nan 0.000 0.450 21 D N -0.435 119.954 120.400 -0.018 0.000 2.117 21 D HA -0.168 4.473 4.640 0.001 0.000 0.197 21 D C 2.226 178.508 176.300 -0.031 0.000 0.987 21 D CA 1.508 55.501 54.000 -0.012 0.000 0.829 21 D CB -0.173 40.622 40.800 -0.008 0.000 0.961 21 D HN 0.627 nan 8.370 nan 0.000 0.460 22 E N 0.479 120.651 120.200 -0.046 0.000 2.028 22 E HA -0.134 4.216 4.350 0.001 0.000 0.191 22 E C 2.060 178.616 176.600 -0.073 0.000 0.988 22 E CA 0.880 57.254 56.400 -0.043 0.000 0.799 22 E CB 0.050 29.732 29.700 -0.029 0.000 0.755 22 E HN 0.012 nan 8.360 nan 0.000 0.447 23 V N 1.054 120.886 119.914 -0.136 0.000 2.407 23 V HA -0.196 3.925 4.120 0.001 0.000 0.248 23 V C 2.439 178.455 176.094 -0.131 0.000 1.055 23 V CA 1.875 64.039 62.300 -0.226 0.000 1.049 23 V CB -0.908 30.724 31.823 -0.319 0.000 0.662 23 V HN 0.521 nan 8.190 nan 0.000 0.455 24 G N 0.131 108.889 108.800 -0.070 0.000 2.459 24 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 24 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 24 G C 1.649 176.522 174.900 -0.045 0.000 1.183 24 G CA 0.944 46.022 45.100 -0.037 0.000 0.776 24 G HN 0.575 nan 8.290 nan 0.000 0.552 25 G N 0.214 108.990 108.800 -0.040 0.000 2.422 25 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 25 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 25 G C 1.573 176.452 174.900 -0.035 0.000 1.146 25 G CA 1.223 46.303 45.100 -0.032 0.000 0.769 25 G HN 0.543 nan 8.290 nan 0.000 0.547 26 E N 0.286 120.459 120.200 -0.045 0.000 2.072 26 E HA 0.045 4.395 4.350 0.001 0.000 0.190 26 E C 2.770 179.338 176.600 -0.054 0.000 0.982 26 E CA 0.832 57.209 56.400 -0.040 0.000 0.803 26 E CB -0.182 29.498 29.700 -0.033 0.000 0.755 26 E HN 0.331 nan 8.360 nan 0.000 0.453 27 A N 1.021 123.797 122.820 -0.074 0.000 1.873 27 A HA -0.151 4.170 4.320 0.001 0.000 0.215 27 A C 2.133 179.693 177.584 -0.039 0.000 1.186 27 A CA 1.154 53.151 52.037 -0.067 0.000 0.616 27 A CB -0.708 18.238 19.000 -0.090 0.000 0.823 27 A HN 0.360 nan 8.150 nan 0.000 0.442 28 L N 0.024 121.225 121.223 -0.037 0.000 2.046 28 L HA -0.040 4.301 4.340 0.001 0.000 0.208 28 L C 2.490 179.338 176.870 -0.036 0.000 1.077 28 L CA 2.169 56.993 54.840 -0.027 0.000 0.747 28 L CB -0.850 41.193 42.059 -0.025 0.000 0.896 28 L HN 0.345 nan 8.230 nan 0.000 0.432 29 G N -1.053 107.726 108.800 -0.036 0.000 2.440 29 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 29 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 29 G C 1.767 176.642 174.900 -0.043 0.000 1.154 29 G CA 0.808 45.887 45.100 -0.035 0.000 0.767 29 G HN 0.354 nan 8.290 nan 0.000 0.552 30 R N -0.618 119.854 120.500 -0.046 0.000 2.092 30 R HA 0.036 4.377 4.340 0.001 0.000 0.231 30 R C 2.499 178.762 176.300 -0.061 0.000 1.119 30 R CA 0.976 57.037 56.100 -0.065 0.000 0.970 30 R CB -0.437 29.824 30.300 -0.066 0.000 0.864 30 R HN 0.389 nan 8.270 nan 0.000 0.440 31 L N 0.771 121.987 121.223 -0.012 0.000 2.012 31 L HA -0.186 4.155 4.340 0.001 0.000 0.210 31 L C 1.775 178.640 176.870 -0.008 0.000 1.073 31 L CA 1.716 56.585 54.840 0.049 0.000 0.748 31 L CB -0.354 41.750 42.059 0.076 0.000 0.891 31 L HN 0.057 nan 8.230 nan 0.000 0.431 32 L N -1.199 120.011 121.223 -0.022 0.000 2.131 32 L HA -0.149 4.191 4.340 0.001 0.000 0.210 32 L C 2.372 179.196 176.870 -0.077 0.000 1.092 32 L CA 1.277 56.100 54.840 -0.028 0.000 0.759 32 L CB -0.911 41.147 42.059 -0.002 0.000 0.903 32 L HN 0.137 nan 8.230 nan 0.000 0.435 33 V N -1.885 117.969 119.914 -0.100 0.000 2.346 33 V HA -0.136 3.984 4.120 0.001 0.000 0.244 33 V C 2.228 178.192 176.094 -0.216 0.000 1.037 33 V CA 1.105 63.331 62.300 -0.123 0.000 1.029 33 V CB -0.072 31.690 31.823 -0.103 0.000 0.663 33 V HN 0.199 nan 8.190 nan 0.000 0.454 34 V N -1.526 118.187 119.914 -0.334 0.000 2.788 34 V HA -0.041 4.080 4.120 0.001 0.000 0.251 34 V C 0.558 176.113 176.094 -0.899 0.000 1.068 34 V CA 1.083 63.014 62.300 -0.616 0.000 1.090 34 V CB -0.528 30.833 31.823 -0.769 0.000 0.710 34 V HN 0.611 nan 8.190 nan 0.000 0.467 35 Y N -0.096 119.943 120.300 -0.435 0.000 2.662 35 Y HA 0.401 4.952 4.550 0.001 0.000 0.358 35 Y C -1.843 173.515 175.900 -0.903 0.000 1.041 35 Y CA -2.905 54.546 58.100 -1.083 0.000 1.184 35 Y CB 0.558 38.304 38.460 -1.190 0.000 1.114 35 Y HN 0.109 nan 8.280 nan 0.000 0.650 36 P HA -0.187 nan 4.420 nan 0.000 0.221 36 P C 1.164 178.468 177.300 0.007 0.000 1.145 36 P CA 1.488 64.528 63.100 -0.099 0.000 0.795 36 P CB -0.088 31.621 31.700 0.015 0.000 0.775 37 W N 0.729 122.076 121.300 0.078 0.000 2.525 37 W HA -0.066 4.595 4.660 0.001 0.000 0.259 37 W C 1.543 178.068 176.519 0.011 0.000 1.253 37 W CA 1.378 58.736 57.345 0.022 0.000 1.262 37 W CB -2.429 27.039 29.460 0.013 0.000 1.122 37 W HN -0.045 nan 8.180 nan 0.000 0.607 38 T N -1.776 112.707 114.554 -0.119 0.000 3.072 38 T HA -0.130 4.221 4.350 0.001 0.000 0.266 38 T C 1.516 176.347 174.700 0.218 0.000 1.127 38 T CA 1.293 63.441 62.100 0.081 0.000 1.107 38 T CB -0.455 68.449 68.868 0.060 0.000 0.910 38 T HN 0.463 nan 8.240 nan 0.000 0.513 39 Q N 0.937 120.809 119.800 0.119 0.000 2.364 39 Q HA -0.045 4.296 4.340 0.001 0.000 0.207 39 Q C 2.537 178.533 176.000 -0.006 0.000 0.970 39 Q CA 0.786 56.692 55.803 0.171 0.000 0.888 39 Q CB -0.218 28.574 28.738 0.090 0.000 0.951 39 Q HN 0.758 nan 8.270 nan 0.000 0.469 40 R N -0.099 120.274 120.500 -0.213 0.000 2.159 40 R HA -0.154 4.187 4.340 0.001 0.000 0.237 40 R C 0.980 176.906 176.300 -0.623 0.000 1.131 40 R CA 1.485 57.325 56.100 -0.434 0.000 0.982 40 R CB -0.444 29.526 30.300 -0.550 0.000 0.868 40 R HN 0.212 nan 8.270 nan 0.000 0.453 41 F N -0.333 119.300 119.950 -0.528 0.000 2.789 41 F HA 0.242 4.770 4.527 0.001 0.000 0.300 41 F C 0.629 175.805 175.800 -1.041 0.000 1.132 41 F CA 0.050 57.542 58.000 -0.846 0.000 1.404 41 F CB 0.311 38.548 39.000 -1.272 0.000 1.114 41 F HN -0.108 nan 8.300 nan 0.000 0.584 42 F N 0.121 119.929 119.950 -0.237 0.000 2.735 42 F HA 0.155 4.683 4.527 0.001 0.000 0.304 42 F C 1.734 177.355 175.800 -0.299 0.000 1.119 42 F CA -0.495 57.141 58.000 -0.607 0.000 1.280 42 F CB -0.459 38.056 39.000 -0.808 0.000 0.994 42 F HN 0.028 nan 8.300 nan 0.000 0.520 43 E N 0.150 120.313 120.200 -0.062 0.000 2.267 43 E HA -0.217 4.133 4.350 0.001 0.000 0.197 43 E C 1.736 178.387 176.600 0.085 0.000 0.998 43 E CA 1.576 57.985 56.400 0.015 0.000 0.830 43 E CB -0.356 29.334 29.700 -0.017 0.000 0.751 43 E HN 0.416 nan 8.360 nan 0.000 0.491 44 S N -0.329 115.443 115.700 0.120 0.000 2.593 44 S HA 0.081 4.552 4.470 0.001 0.000 0.217 44 S C 1.458 176.291 174.600 0.388 0.000 0.966 44 S CA -0.332 57.995 58.200 0.212 0.000 0.914 44 S CB -0.635 62.690 63.200 0.208 0.000 0.776 44 S HN 0.351 nan 8.310 nan 0.000 0.523 45 F N 2.260 122.274 119.950 0.106 0.000 2.558 45 F HA 0.277 4.804 4.527 0.001 0.000 0.298 45 F C 1.993 177.828 175.800 0.058 0.000 1.119 45 F CA 0.130 58.184 58.000 0.089 0.000 1.451 45 F CB 0.026 39.091 39.000 0.108 0.000 1.091 45 F HN 0.591 nan 8.300 nan 0.000 0.563 46 G N 0.491 109.429 108.800 0.230 0.000 2.501 46 G HA2 -0.260 3.700 3.960 0.001 0.000 0.213 46 G HA3 -0.260 3.700 3.960 0.001 0.000 0.213 46 G C -1.203 173.764 174.900 0.112 0.000 1.158 46 G CA -0.381 44.797 45.100 0.131 0.000 1.079 46 G HN 0.124 nan 8.290 nan 0.000 0.586 47 D N 1.237 121.685 120.400 0.080 0.000 2.371 47 D HA 0.478 5.119 4.640 0.001 0.000 0.256 47 D C 1.178 177.519 176.300 0.068 0.000 1.193 47 D CA 0.113 54.150 54.000 0.061 0.000 0.881 47 D CB 0.276 41.101 40.800 0.040 0.000 1.143 47 D HN 0.482 nan 8.370 nan 0.000 0.473 48 L N 3.101 124.362 121.223 0.064 0.000 3.358 48 L HA 0.072 4.413 4.340 0.001 0.000 0.301 48 L C 1.941 178.833 176.870 0.037 0.000 1.276 48 L CA -0.173 54.702 54.840 0.058 0.000 1.028 48 L CB 0.131 42.237 42.059 0.079 0.000 1.421 48 L HN 0.380 nan 8.230 nan 0.000 0.604 49 S N -0.534 115.185 115.700 0.030 0.000 2.370 49 S HA -0.097 4.373 4.470 0.001 0.000 0.226 49 S C 1.110 175.718 174.600 0.013 0.000 1.033 49 S CA 1.373 59.586 58.200 0.021 0.000 1.011 49 S CB -0.503 62.708 63.200 0.018 0.000 0.852 49 S HN 0.518 nan 8.310 nan 0.000 0.457 50 T N -3.128 111.431 114.554 0.009 0.000 2.907 50 T HA 0.612 4.962 4.350 0.001 0.000 0.290 50 T C -2.666 172.031 174.700 -0.005 0.000 1.066 50 T CA -1.935 60.165 62.100 -0.000 0.000 1.012 50 T CB 1.505 70.372 68.868 -0.001 0.000 1.184 50 T HN -0.172 nan 8.240 nan 0.000 0.522 51 P HA -0.083 nan 4.420 nan 0.000 0.215 51 P C 1.003 178.292 177.300 -0.018 0.000 1.157 51 P CA 1.124 64.210 63.100 -0.024 0.000 0.874 51 P CB -0.001 31.679 31.700 -0.034 0.000 0.790 52 D N -0.881 119.511 120.400 -0.014 0.000 2.144 52 D HA -0.127 4.514 4.640 0.001 0.000 0.199 52 D C 1.985 178.282 176.300 -0.005 0.000 0.984 52 D CA 1.545 55.538 54.000 -0.011 0.000 0.834 52 D CB -0.719 40.075 40.800 -0.010 0.000 0.955 52 D HN 0.072 nan 8.370 nan 0.000 0.465 53 A N 0.722 123.542 122.820 0.000 0.000 1.877 53 A HA -0.143 4.178 4.320 0.001 0.000 0.216 53 A C 2.574 180.167 177.584 0.014 0.000 1.186 53 A CA 1.352 53.395 52.037 0.009 0.000 0.620 53 A CB -0.787 18.223 19.000 0.015 0.000 0.822 53 A HN 0.139 nan 8.150 nan 0.000 0.443 54 V N 0.418 120.339 119.914 0.011 0.000 2.261 54 V HA -0.313 3.807 4.120 0.001 0.000 0.246 54 V C 2.704 178.800 176.094 0.004 0.000 1.047 54 V CA 2.129 64.438 62.300 0.015 0.000 1.015 54 V CB -0.777 31.048 31.823 0.003 0.000 0.642 54 V HN 0.539 nan 8.190 nan 0.000 0.446 55 M N 0.631 120.227 119.600 -0.007 0.000 2.202 55 M HA -0.065 4.416 4.480 0.001 0.000 0.262 55 M C 2.078 178.372 176.300 -0.011 0.000 1.063 55 M CA 2.039 57.331 55.300 -0.012 0.000 1.097 55 M CB -1.556 31.034 32.600 -0.016 0.000 1.382 55 M HN 0.472 nan 8.290 nan 0.000 0.413 56 G N 0.163 108.958 108.800 -0.008 0.000 3.042 56 G HA2 -0.066 3.895 3.960 0.001 0.000 0.212 56 G HA3 -0.066 3.895 3.960 0.001 0.000 0.212 56 G C 0.564 175.457 174.900 -0.012 0.000 1.166 56 G CA -0.290 44.804 45.100 -0.010 0.000 0.767 56 G HN 0.391 nan 8.290 nan 0.000 0.546 57 N N 1.463 120.159 118.700 -0.007 0.000 2.452 57 N HA 0.090 4.831 4.740 0.001 0.000 0.266 57 N C -1.218 174.265 175.510 -0.045 0.000 1.175 57 N CA -1.415 51.628 53.050 -0.011 0.000 0.945 57 N CB 2.174 40.676 38.487 0.025 0.000 1.063 57 N HN -0.047 nan 8.380 nan 0.000 0.472 58 P HA -0.080 nan 4.420 nan 0.000 0.218 58 P C 0.648 177.852 177.300 -0.161 0.000 1.149 58 P CA 1.292 64.340 63.100 -0.087 0.000 0.817 58 P CB 0.530 32.187 31.700 -0.071 0.000 0.785 59 K N -0.442 119.796 120.400 -0.269 0.000 2.116 59 K HA -0.008 4.312 4.320 0.001 0.000 0.203 59 K C 2.069 178.316 176.600 -0.588 0.000 1.052 59 K CA 0.643 56.559 56.287 -0.618 0.000 0.952 59 K CB -1.034 30.818 32.500 -1.080 0.000 0.729 59 K HN -0.093 nan 8.250 nan 0.000 0.446 60 V N 1.649 121.429 119.914 -0.223 0.000 2.295 60 V HA -0.305 3.816 4.120 0.001 0.000 0.246 60 V C 1.891 177.982 176.094 -0.006 0.000 1.049 60 V CA 1.778 64.097 62.300 0.032 0.000 1.024 60 V CB -0.381 31.476 31.823 0.057 0.000 0.648 60 V HN 0.298 nan 8.190 nan 0.000 0.447 61 K N 0.420 120.793 120.400 -0.046 0.000 2.063 61 K HA -0.160 4.161 4.320 0.001 0.000 0.208 61 K C 2.345 178.929 176.600 -0.028 0.000 1.048 61 K CA 1.554 57.821 56.287 -0.034 0.000 0.928 61 K CB -0.502 31.975 32.500 -0.039 0.000 0.713 61 K HN 0.473 nan 8.250 nan 0.000 0.442 62 A N 1.200 123.988 122.820 -0.052 0.000 1.883 62 A HA -0.248 4.073 4.320 0.001 0.000 0.217 62 A C 2.025 179.633 177.584 0.041 0.000 1.186 62 A CA 1.978 53.998 52.037 -0.029 0.000 0.624 62 A CB -0.802 18.149 19.000 -0.081 0.000 0.822 62 A HN 0.378 nan 8.150 nan 0.000 0.444 63 H N -0.479 118.579 119.070 -0.021 0.000 2.357 63 H HA 0.015 4.572 4.556 0.001 0.000 0.301 63 H C 2.194 177.570 175.328 0.080 0.000 1.082 63 H CA 1.691 57.801 56.048 0.104 0.000 1.342 63 H CB -0.612 29.315 29.762 0.275 0.000 1.389 63 H HN 0.345 nan 8.280 nan 0.000 0.511 64 G N 0.556 109.343 108.800 -0.020 0.000 2.442 64 G HA2 -0.360 3.600 3.960 0.001 0.000 0.219 64 G HA3 -0.360 3.600 3.960 0.001 0.000 0.219 64 G C 1.694 176.562 174.900 -0.053 0.000 1.141 64 G CA 1.165 46.227 45.100 -0.063 0.000 0.763 64 G HN 0.611 nan 8.290 nan 0.000 0.554 65 K N 0.747 121.132 120.400 -0.025 0.000 2.097 65 K HA -0.002 4.319 4.320 0.001 0.000 0.205 65 K C 2.235 178.846 176.600 0.018 0.000 1.050 65 K CA 1.662 57.953 56.287 0.006 0.000 0.938 65 K CB -0.286 32.220 32.500 0.009 0.000 0.718 65 K HN 0.315 nan 8.250 nan 0.000 0.442 66 K N 0.958 121.350 120.400 -0.014 0.000 2.002 66 K HA -0.126 4.195 4.320 0.001 0.000 0.209 66 K C 1.941 178.542 176.600 0.003 0.000 1.048 66 K CA 1.731 58.019 56.287 0.002 0.000 0.930 66 K CB -0.163 32.340 32.500 0.005 0.000 0.714 66 K HN 0.092 nan 8.250 nan 0.000 0.438 67 V N 1.859 121.713 119.914 -0.099 0.000 2.261 67 V HA -0.256 3.865 4.120 0.001 0.000 0.246 67 V C 2.430 178.580 176.094 0.093 0.000 1.047 67 V CA 1.573 63.857 62.300 -0.027 0.000 1.015 67 V CB -0.379 31.372 31.823 -0.120 0.000 0.642 67 V HN 0.423 nan 8.190 nan 0.000 0.446 68 L N 0.241 121.515 121.223 0.085 0.000 2.201 68 L HA -0.069 4.271 4.340 0.001 0.000 0.212 68 L C 2.466 179.523 176.870 0.311 0.000 1.105 68 L CA 1.753 56.718 54.840 0.209 0.000 0.775 68 L CB -1.192 40.960 42.059 0.154 0.000 0.913 68 L HN 0.509 nan 8.230 nan 0.000 0.440 69 G N -0.592 108.338 108.800 0.216 0.000 2.418 69 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 69 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 69 G C 1.736 176.768 174.900 0.220 0.000 1.158 69 G CA 0.783 46.009 45.100 0.210 0.000 0.771 69 G HN 0.487 nan 8.290 nan 0.000 0.545 70 A N 0.476 123.427 122.820 0.219 0.000 1.877 70 A HA 0.058 4.378 4.320 0.001 0.000 0.216 70 A C 2.171 179.949 177.584 0.323 0.000 1.186 70 A CA 1.574 53.758 52.037 0.245 0.000 0.620 70 A CB -0.612 18.553 19.000 0.275 0.000 0.822 70 A HN 0.415 nan 8.150 nan 0.000 0.443 71 F N 0.811 120.866 119.950 0.175 0.000 2.065 71 F HA -0.209 4.319 4.527 0.001 0.000 0.298 71 F C 2.723 178.534 175.800 0.018 0.000 1.112 71 F CA 2.063 60.129 58.000 0.109 0.000 1.212 71 F CB -0.465 38.551 39.000 0.026 0.000 0.975 71 F HN 0.232 nan 8.300 nan 0.000 0.476 72 S N 0.094 115.933 115.700 0.231 0.000 2.365 72 S HA -0.249 4.221 4.470 0.001 0.000 0.225 72 S C 1.755 176.332 174.600 -0.039 0.000 1.039 72 S CA 1.979 60.243 58.200 0.108 0.000 1.033 72 S CB -0.654 62.872 63.200 0.543 0.000 0.887 72 S HN 0.525 nan 8.310 nan 0.000 0.447 73 D N 0.487 120.909 120.400 0.037 0.000 2.178 73 D HA -0.009 4.632 4.640 0.001 0.000 0.201 73 D C 2.044 178.298 176.300 -0.076 0.000 0.980 73 D CA 1.134 55.134 54.000 0.000 0.000 0.842 73 D CB -1.006 39.819 40.800 0.041 0.000 0.948 73 D HN 0.538 nan 8.370 nan 0.000 0.472 74 G N 0.684 109.419 108.800 -0.109 0.000 2.432 74 G HA2 -0.189 3.772 3.960 0.001 0.000 0.219 74 G HA3 -0.189 3.772 3.960 0.001 0.000 0.219 74 G C 1.638 176.389 174.900 -0.248 0.000 1.135 74 G CA 0.120 45.129 45.100 -0.151 0.000 0.767 74 G HN 0.280 nan 8.290 nan 0.000 0.550 75 L N 0.494 121.478 121.223 -0.399 0.000 2.362 75 L HA 0.038 4.378 4.340 0.001 0.000 0.219 75 L C 3.036 179.699 176.870 -0.346 0.000 1.134 75 L CA 0.582 55.155 54.840 -0.445 0.000 0.807 75 L CB -0.140 41.541 42.059 -0.630 0.000 0.927 75 L HN 0.322 nan 8.230 nan 0.000 0.447 76 A N -1.348 121.242 122.820 -0.385 0.000 2.169 76 A HA -0.051 4.270 4.320 0.001 0.000 0.212 76 A C 0.681 177.770 177.584 -0.826 0.000 1.153 76 A CA 0.477 52.186 52.037 -0.547 0.000 0.756 76 A CB -0.478 18.158 19.000 -0.607 0.000 0.813 76 A HN 0.511 nan 8.150 nan 0.000 0.471 77 H N -0.929 118.042 119.070 -0.165 0.000 2.591 77 H HA 0.385 4.942 4.556 0.001 0.000 0.241 77 H C 0.852 176.098 175.328 -0.138 0.000 1.292 77 H CA -0.374 55.584 56.048 -0.150 0.000 1.022 77 H CB 0.174 29.827 29.762 -0.182 0.000 1.875 77 H HN 0.226 nan 8.280 nan 0.000 0.570 78 L N -0.054 121.105 121.223 -0.106 0.000 2.191 78 L HA -0.163 4.178 4.340 0.001 0.000 0.212 78 L C 1.242 178.080 176.870 -0.054 0.000 1.103 78 L CA 1.115 55.894 54.840 -0.101 0.000 0.769 78 L CB 0.029 41.998 42.059 -0.151 0.000 0.908 78 L HN 0.459 nan 8.230 nan 0.000 0.438 79 D N -0.432 119.948 120.400 -0.034 0.000 2.312 79 D HA -0.099 4.542 4.640 0.001 0.000 0.211 79 D C 0.738 177.032 176.300 -0.010 0.000 0.964 79 D CA 0.928 54.920 54.000 -0.015 0.000 0.877 79 D CB -0.089 40.706 40.800 -0.007 0.000 0.924 79 D HN 0.211 nan 8.370 nan 0.000 0.515 80 N N 0.015 118.713 118.700 -0.004 0.000 2.651 80 N HA 0.119 4.860 4.740 0.001 0.000 0.277 80 N C 0.623 176.113 175.510 -0.033 0.000 1.787 80 N CA -0.043 52.992 53.050 -0.024 0.000 0.818 80 N CB 0.080 38.546 38.487 -0.035 0.000 1.316 80 N HN -0.128 nan 8.380 nan 0.000 0.503 81 L N 0.220 121.442 121.223 -0.002 0.000 2.056 81 L HA -0.013 4.327 4.340 0.001 0.000 0.207 81 L C 2.092 179.021 176.870 0.098 0.000 1.078 81 L CA 0.920 55.806 54.840 0.075 0.000 0.749 81 L CB -0.113 42.014 42.059 0.112 0.000 0.901 81 L HN 0.342 nan 8.230 nan 0.000 0.433 82 K N 0.022 120.430 120.400 0.013 0.000 2.063 82 K HA -0.142 4.179 4.320 0.001 0.000 0.208 82 K C 2.099 178.701 176.600 0.004 0.000 1.048 82 K CA 1.479 57.758 56.287 -0.013 0.000 0.928 82 K CB -0.510 31.880 32.500 -0.183 0.000 0.713 82 K HN 0.404 nan 8.250 nan 0.000 0.442 83 G N 0.789 109.560 108.800 -0.047 0.000 2.418 83 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 83 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 83 G C 1.494 176.313 174.900 -0.136 0.000 1.158 83 G CA 1.244 46.301 45.100 -0.073 0.000 0.771 83 G HN 0.225 nan 8.290 nan 0.000 0.545 84 T N 0.679 115.098 114.554 -0.226 0.000 2.788 84 T HA -0.057 4.294 4.350 0.001 0.000 0.268 84 T C 1.715 176.098 174.700 -0.529 0.000 1.044 84 T CA 0.917 62.745 62.100 -0.454 0.000 1.139 84 T CB -0.278 68.219 68.868 -0.620 0.000 0.867 84 T HN 0.310 nan 8.240 nan 0.000 0.454 85 F N 0.441 120.356 119.950 -0.058 0.000 2.695 85 F HA 0.488 5.016 4.527 0.001 0.000 0.303 85 F C 2.173 177.970 175.800 -0.005 0.000 1.091 85 F CA -0.435 57.539 58.000 -0.044 0.000 1.300 85 F CB -0.191 38.760 39.000 -0.080 0.000 1.071 85 F HN 0.076 nan 8.300 nan 0.000 0.578 86 A N 0.347 123.239 122.820 0.120 0.000 1.873 86 A HA -0.226 4.095 4.320 0.001 0.000 0.218 86 A C 2.283 179.931 177.584 0.105 0.000 1.193 86 A CA 2.648 54.759 52.037 0.123 0.000 0.629 86 A CB -1.209 17.839 19.000 0.081 0.000 0.826 86 A HN 0.299 nan 8.150 nan 0.000 0.447 87 T N 0.244 114.840 114.554 0.070 0.000 2.746 87 T HA -0.085 4.266 4.350 0.001 0.000 0.267 87 T C 1.807 176.570 174.700 0.104 0.000 1.039 87 T CA 1.433 63.569 62.100 0.061 0.000 1.142 87 T CB -0.347 68.539 68.868 0.029 0.000 0.866 87 T HN 0.345 nan 8.240 nan 0.000 0.444 88 L N 0.712 122.030 121.223 0.160 0.000 2.141 88 L HA -0.084 4.257 4.340 0.001 0.000 0.209 88 L C 2.867 179.914 176.870 0.295 0.000 1.094 88 L CA 0.885 55.878 54.840 0.255 0.000 0.763 88 L CB -0.489 41.760 42.059 0.316 0.000 0.908 88 L HN 0.300 nan 8.230 nan 0.000 0.437 89 S N -0.004 115.818 115.700 0.203 0.000 2.353 89 S HA -0.232 4.239 4.470 0.001 0.000 0.222 89 S C 1.785 176.459 174.600 0.123 0.000 1.035 89 S CA 1.685 60.006 58.200 0.202 0.000 1.025 89 S CB -0.104 63.227 63.200 0.218 0.000 0.902 89 S HN 0.460 nan 8.310 nan 0.000 0.440 90 E N 0.451 120.696 120.200 0.075 0.000 2.058 90 E HA -0.177 4.174 4.350 0.001 0.000 0.194 90 E C 2.157 178.741 176.600 -0.027 0.000 0.997 90 E CA 1.384 57.785 56.400 0.002 0.000 0.801 90 E CB -0.385 29.322 29.700 0.013 0.000 0.746 90 E HN 0.459 nan 8.360 nan 0.000 0.450 91 L N 0.803 122.039 121.223 0.022 0.000 2.042 91 L HA -0.205 4.136 4.340 0.001 0.000 0.210 91 L C 2.022 178.827 176.870 -0.109 0.000 1.076 91 L CA 1.998 56.814 54.840 -0.040 0.000 0.749 91 L CB -0.365 41.684 42.059 -0.016 0.000 0.893 91 L HN 0.079 nan 8.230 nan 0.000 0.432 92 H N -2.199 116.856 119.070 -0.024 0.000 2.423 92 H HA -0.147 4.410 4.556 0.001 0.000 0.297 92 H C 2.341 177.595 175.328 -0.123 0.000 1.075 92 H CA 1.705 57.779 56.048 0.044 0.000 1.342 92 H CB -0.434 29.553 29.762 0.375 0.000 1.395 92 H HN 0.568 nan 8.280 nan 0.000 0.530 93 C N 0.249 119.335 119.300 -0.357 0.000 2.576 93 C HA -0.067 4.393 4.460 0.001 0.000 0.281 93 C C 2.239 177.040 174.990 -0.316 0.000 1.292 93 C CA 0.821 59.450 59.018 -0.649 0.000 1.697 93 C CB -0.417 26.602 27.740 -1.203 0.000 2.109 93 C HN 0.513 nan 8.230 nan 0.000 0.497 94 D N 0.527 120.788 120.400 -0.233 0.000 2.117 94 D HA -0.054 4.587 4.640 0.001 0.000 0.198 94 D C 2.205 178.344 176.300 -0.268 0.000 0.982 94 D CA 1.206 55.126 54.000 -0.135 0.000 0.828 94 D CB -0.232 40.555 40.800 -0.022 0.000 0.967 94 D HN 0.477 nan 8.370 nan 0.000 0.464 95 K N -0.230 119.961 120.400 -0.348 0.000 2.329 95 K HA 0.241 4.561 4.320 0.001 0.000 0.198 95 K C 2.190 178.464 176.600 -0.544 0.000 1.085 95 K CA 0.076 56.144 56.287 -0.366 0.000 0.961 95 K CB 0.135 32.527 32.500 -0.180 0.000 0.971 95 K HN 0.166 nan 8.250 nan 0.000 0.502 96 L N 0.373 121.312 121.223 -0.474 0.000 2.375 96 L HA 0.079 4.419 4.340 0.001 0.000 0.215 96 L C -0.234 176.508 176.870 -0.213 0.000 1.108 96 L CA 0.197 54.844 54.840 -0.322 0.000 0.830 96 L CB -0.518 41.357 42.059 -0.307 0.000 0.959 96 L HN 0.318 nan 8.230 nan 0.000 0.457 97 H N -0.723 118.375 119.070 0.047 0.000 2.756 97 H HA -0.098 4.458 4.556 0.001 0.000 0.315 97 H C -0.457 174.998 175.328 0.212 0.000 1.210 97 H CA 0.123 56.243 56.048 0.120 0.000 1.150 97 H CB -2.144 27.684 29.762 0.111 0.000 1.463 97 H HN 0.067 nan 8.280 nan 0.000 0.427 98 V N 1.416 121.448 119.914 0.197 0.000 2.370 98 V HA 0.066 4.187 4.120 0.001 0.000 0.279 98 V C 0.931 177.071 176.094 0.078 0.000 1.029 98 V CA -0.687 61.622 62.300 0.014 0.000 0.870 98 V CB 1.948 33.627 31.823 -0.241 0.000 0.984 98 V HN 0.302 nan 8.190 nan 0.000 0.451 99 D N 7.910 128.359 120.400 0.081 0.000 2.487 99 D HA 0.073 4.713 4.640 0.001 0.000 0.243 99 D C -1.463 174.601 176.300 -0.394 0.000 1.154 99 D CA -1.609 52.351 54.000 -0.067 0.000 0.876 99 D CB 1.806 42.626 40.800 0.032 0.000 1.161 99 D HN 0.236 nan 8.370 nan 0.000 0.478 100 P HA -0.113 nan 4.420 nan 0.000 0.228 100 P C 0.942 177.977 177.300 -0.443 0.000 1.151 100 P CA 0.580 63.258 63.100 -0.704 0.000 0.770 100 P CB 0.321 31.732 31.700 -0.481 0.000 0.786 101 E N 0.634 120.666 120.200 -0.279 0.000 2.160 101 E HA -0.187 4.164 4.350 0.001 0.000 0.195 101 E C 1.762 178.261 176.600 -0.168 0.000 0.991 101 E CA 1.241 57.552 56.400 -0.148 0.000 0.810 101 E CB -0.968 28.692 29.700 -0.066 0.000 0.742 101 E HN 0.148 nan 8.360 nan 0.000 0.466 102 N N -0.408 118.120 118.700 -0.287 0.000 2.223 102 N HA -0.141 4.599 4.740 0.001 0.000 0.185 102 N C 1.404 176.811 175.510 -0.171 0.000 1.016 102 N CA 1.104 54.022 53.050 -0.221 0.000 0.863 102 N CB -0.279 38.065 38.487 -0.238 0.000 0.983 102 N HN 0.246 nan 8.380 nan 0.000 0.429 103 F N 1.617 121.531 119.950 -0.059 0.000 2.186 103 F HA -0.009 4.519 4.527 0.001 0.000 0.299 103 F C 2.440 178.198 175.800 -0.068 0.000 1.090 103 F CA 0.654 58.604 58.000 -0.084 0.000 1.307 103 F CB -0.696 38.229 39.000 -0.125 0.000 1.019 103 F HN -0.070 nan 8.300 nan 0.000 0.489 104 R N 0.256 120.805 120.500 0.083 0.000 2.075 104 R HA -0.087 4.254 4.340 0.001 0.000 0.232 104 R C 2.230 178.520 176.300 -0.017 0.000 1.126 104 R CA 1.209 57.327 56.100 0.030 0.000 0.963 104 R CB -0.710 29.592 30.300 0.003 0.000 0.858 104 R HN 0.293 nan 8.270 nan 0.000 0.435 105 L N 0.223 121.396 121.223 -0.083 0.000 2.017 105 L HA -0.181 4.159 4.340 0.001 0.000 0.208 105 L C 2.348 179.189 176.870 -0.049 0.000 1.073 105 L CA 0.776 55.503 54.840 -0.187 0.000 0.745 105 L CB -0.452 41.372 42.059 -0.391 0.000 0.894 105 L HN 0.174 nan 8.230 nan 0.000 0.432 106 L N 0.313 121.536 121.223 -0.000 0.000 2.079 106 L HA -0.104 4.236 4.340 0.001 0.000 0.210 106 L C 2.345 179.214 176.870 -0.002 0.000 1.081 106 L CA 2.038 56.892 54.840 0.023 0.000 0.752 106 L CB -1.027 41.063 42.059 0.053 0.000 0.896 106 L HN 0.164 nan 8.230 nan 0.000 0.433 107 G N -0.913 107.895 108.800 0.014 0.000 2.418 107 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 107 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 107 G C 1.456 176.380 174.900 0.040 0.000 1.158 107 G CA 0.833 45.945 45.100 0.020 0.000 0.771 107 G HN 0.436 nan 8.290 nan 0.000 0.545 108 N N 0.200 118.929 118.700 0.048 0.000 2.188 108 N HA -0.066 4.675 4.740 0.001 0.000 0.184 108 N C 2.299 177.851 175.510 0.069 0.000 1.018 108 N CA 0.827 53.921 53.050 0.072 0.000 0.858 108 N CB -0.369 38.164 38.487 0.076 0.000 0.989 108 N HN 0.188 nan 8.380 nan 0.000 0.426 109 V N 1.268 121.222 119.914 0.066 0.000 2.427 109 V HA -0.141 3.980 4.120 0.001 0.000 0.248 109 V C 2.324 178.406 176.094 -0.019 0.000 1.051 109 V CA 0.820 63.149 62.300 0.047 0.000 1.048 109 V CB -0.459 31.408 31.823 0.073 0.000 0.666 109 V HN 0.184 nan 8.190 nan 0.000 0.456 110 L N 0.024 121.221 121.223 -0.045 0.000 2.042 110 L HA -0.148 4.193 4.340 0.001 0.000 0.210 110 L C 2.367 179.176 176.870 -0.102 0.000 1.076 110 L CA 1.945 56.727 54.840 -0.097 0.000 0.749 110 L CB -0.541 41.426 42.059 -0.154 0.000 0.893 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.191 118.706 119.914 -0.028 0.000 2.332 111 V HA -0.370 3.751 4.120 0.001 0.000 0.248 111 V C 2.632 178.649 176.094 -0.127 0.000 1.055 111 V CA 1.955 64.247 62.300 -0.014 0.000 1.038 111 V CB -0.789 31.138 31.823 0.173 0.000 0.651 111 V HN 0.659 nan 8.190 nan 0.000 0.450 112 C N -0.787 118.484 119.300 -0.049 0.000 2.429 112 C HA -0.106 4.355 4.460 0.001 0.000 0.277 112 C C 2.750 177.689 174.990 -0.085 0.000 1.262 112 C CA 0.851 59.842 59.018 -0.046 0.000 1.733 112 C CB -0.829 26.902 27.740 -0.015 0.000 2.010 112 C HN 0.447 nan 8.230 nan 0.000 0.483 113 V N 0.862 120.710 119.914 -0.109 0.000 2.343 113 V HA -0.207 3.914 4.120 0.001 0.000 0.247 113 V C 2.336 178.318 176.094 -0.186 0.000 1.051 113 V CA 1.749 63.984 62.300 -0.109 0.000 1.036 113 V CB -0.574 31.142 31.823 -0.178 0.000 0.654 113 V HN 0.555 nan 8.190 nan 0.000 0.451 114 L N -0.042 120.978 121.223 -0.337 0.000 2.046 114 L HA -0.153 4.188 4.340 0.001 0.000 0.208 114 L C 2.754 179.324 176.870 -0.500 0.000 1.077 114 L CA 1.621 56.201 54.840 -0.432 0.000 0.747 114 L CB -0.837 40.781 42.059 -0.735 0.000 0.896 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -1.048 121.350 122.820 -0.703 0.000 1.902 115 A HA -0.280 4.041 4.320 0.001 0.000 0.217 115 A C 2.245 179.836 177.584 0.011 0.000 1.181 115 A CA 1.729 53.587 52.037 -0.298 0.000 0.623 115 A CB -0.967 17.982 19.000 -0.086 0.000 0.818 115 A HN 0.532 nan 8.150 nan 0.000 0.443 116 H N -1.779 117.245 119.070 -0.076 0.000 2.293 116 H HA -0.191 4.366 4.556 0.001 0.000 0.300 116 H C 2.207 177.501 175.328 -0.056 0.000 1.082 116 H CA 2.000 58.033 56.048 -0.025 0.000 1.308 116 H CB -0.050 29.717 29.762 0.008 0.000 1.375 116 H HN 0.608 nan 8.280 nan 0.000 0.495 117 H N -0.646 118.241 119.070 -0.306 0.000 2.319 117 H HA -0.108 4.449 4.556 0.001 0.000 0.299 117 H C 1.812 176.787 175.328 -0.587 0.000 1.092 117 H CA 2.028 57.747 56.048 -0.548 0.000 1.302 117 H CB -0.335 29.006 29.762 -0.702 0.000 1.373 117 H HN 0.340 nan 8.280 nan 0.000 0.497 118 F N -0.728 119.205 119.950 -0.028 0.000 2.746 118 F HA 0.188 4.715 4.527 0.001 0.000 0.297 118 F C 2.014 177.832 175.800 0.030 0.000 1.113 118 F CA 0.315 58.316 58.000 0.002 0.000 1.367 118 F CB 0.074 39.104 39.000 0.050 0.000 1.111 118 F HN 0.345 nan 8.300 nan 0.000 0.590 119 G N 2.131 111.024 108.800 0.155 0.000 2.651 119 G HA2 -0.491 3.470 3.960 0.001 0.000 0.315 119 G HA3 -0.491 3.470 3.960 0.001 0.000 0.315 119 G C 1.327 176.343 174.900 0.192 0.000 1.258 119 G CA 0.957 46.136 45.100 0.132 0.000 1.002 119 G HN 0.463 nan 8.290 nan 0.000 0.551 120 K N 0.805 121.288 120.400 0.138 0.000 2.281 120 K HA -0.022 4.298 4.320 0.001 0.000 0.203 120 K C 2.123 178.803 176.600 0.133 0.000 1.046 120 K CA 2.123 58.483 56.287 0.122 0.000 0.938 120 K CB -0.141 32.406 32.500 0.079 0.000 0.737 120 K HN 0.601 nan 8.250 nan 0.000 0.458 121 E N 0.320 120.622 120.200 0.170 0.000 2.268 121 E HA -0.124 4.227 4.350 0.001 0.000 0.195 121 E C -0.273 176.431 176.600 0.173 0.000 0.995 121 E CA 0.266 56.755 56.400 0.149 0.000 0.836 121 E CB 0.025 29.830 29.700 0.176 0.000 0.763 121 E HN 0.369 nan 8.360 nan 0.000 0.491 122 F N 2.481 122.475 119.950 0.074 0.000 2.626 122 F HA 0.115 4.643 4.527 0.002 0.000 0.353 122 F C 0.204 176.037 175.800 0.056 0.000 1.230 122 F CA -0.363 57.668 58.000 0.052 0.000 1.298 122 F CB -0.377 38.677 39.000 0.090 0.000 1.670 122 F HN -0.170 nan 8.300 nan 0.000 0.633 123 T N 1.771 116.255 114.554 -0.117 0.000 2.788 123 T HA 0.244 4.595 4.350 0.001 0.000 0.287 123 T C -1.575 173.005 174.700 -0.201 0.000 1.007 123 T CA -1.449 60.590 62.100 -0.100 0.000 1.005 123 T CB 1.084 69.917 68.868 -0.058 0.000 1.012 123 T HN 0.169 nan 8.240 nan 0.000 0.530 124 P HA -0.046 nan 4.420 nan 0.000 0.215 124 P C -1.471 175.756 177.300 -0.121 0.000 1.163 124 P CA 1.440 64.483 63.100 -0.095 0.000 0.894 124 P CB -1.241 30.437 31.700 -0.037 0.000 0.791 125 P HA -0.129 nan 4.420 nan 0.000 0.215 125 P C 1.625 178.856 177.300 -0.116 0.000 1.157 125 P CA 1.136 64.185 63.100 -0.086 0.000 0.868 125 P CB -0.523 31.140 31.700 -0.062 0.000 0.788 126 V N -0.006 119.803 119.914 -0.174 0.000 2.343 126 V HA -0.288 3.832 4.120 0.001 0.000 0.247 126 V C 2.732 178.670 176.094 -0.260 0.000 1.051 126 V CA 2.052 64.244 62.300 -0.180 0.000 1.036 126 V CB -1.288 30.414 31.823 -0.201 0.000 0.654 126 V HN 0.218 nan 8.190 nan 0.000 0.451 127 Q N 0.227 119.692 119.800 -0.560 0.000 2.061 127 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 127 Q C 2.257 178.236 176.000 -0.036 0.000 0.984 127 Q CA 2.250 57.786 55.803 -0.444 0.000 0.846 127 Q CB -0.340 28.206 28.738 -0.321 0.000 0.902 127 Q HN 0.600 nan 8.270 nan 0.000 0.421 128 A N 0.866 123.651 122.820 -0.059 0.000 1.908 128 A HA -0.161 4.160 4.320 0.001 0.000 0.218 128 A C 2.305 179.889 177.584 0.001 0.000 1.181 128 A CA 1.889 53.921 52.037 -0.008 0.000 0.627 128 A CB -1.044 17.940 19.000 -0.026 0.000 0.818 128 A HN 0.610 nan 8.150 nan 0.000 0.445 129 A N -1.537 121.268 122.820 -0.025 0.000 1.877 129 A HA -0.082 4.239 4.320 0.001 0.000 0.216 129 A C 2.093 179.633 177.584 -0.074 0.000 1.186 129 A CA 1.546 53.538 52.037 -0.075 0.000 0.620 129 A CB -0.842 18.089 19.000 -0.116 0.000 0.822 129 A HN 0.571 nan 8.150 nan 0.000 0.443 130 Y N 0.171 120.495 120.300 0.040 0.000 2.224 130 Y HA -0.221 4.329 4.550 0.001 0.000 0.289 130 Y C 2.862 178.835 175.900 0.123 0.000 1.146 130 Y CA 1.738 59.922 58.100 0.139 0.000 1.182 130 Y CB -0.065 38.580 38.460 0.309 0.000 0.983 130 Y HN 0.308 nan 8.280 nan 0.000 0.524 131 Q N 0.468 120.399 119.800 0.218 0.000 2.084 131 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 131 Q C 2.050 178.104 176.000 0.089 0.000 0.978 131 Q CA 1.505 57.398 55.803 0.151 0.000 0.844 131 Q CB -0.297 28.507 28.738 0.111 0.000 0.898 131 Q HN 0.500 nan 8.270 nan 0.000 0.426 132 K N -0.196 120.228 120.400 0.041 0.000 2.148 132 K HA -0.056 4.265 4.320 0.001 0.000 0.204 132 K C 2.166 178.762 176.600 -0.008 0.000 1.050 132 K CA 0.839 57.127 56.287 0.002 0.000 0.942 132 K CB 0.072 32.550 32.500 -0.037 0.000 0.724 132 K HN -0.024 nan 8.250 nan 0.000 0.446 133 V N 1.152 121.055 119.914 -0.018 0.000 2.379 133 V HA -0.203 3.917 4.120 0.001 0.000 0.245 133 V C 2.299 178.434 176.094 0.068 0.000 1.044 133 V CA 1.775 64.054 62.300 -0.035 0.000 1.036 133 V CB -0.172 31.568 31.823 -0.138 0.000 0.664 133 V HN 0.239 nan 8.190 nan 0.000 0.453 134 V N -0.871 119.140 119.914 0.161 0.000 2.427 134 V HA -0.076 4.044 4.120 0.001 0.000 0.248 134 V C 2.409 178.559 176.094 0.093 0.000 1.051 134 V CA 1.846 64.257 62.300 0.185 0.000 1.048 134 V CB -1.201 30.734 31.823 0.187 0.000 0.666 134 V HN 0.364 nan 8.190 nan 0.000 0.456 135 A N 1.302 124.163 122.820 0.069 0.000 1.930 135 A HA 0.124 4.444 4.320 0.001 0.000 0.217 135 A C 2.370 179.965 177.584 0.018 0.000 1.175 135 A CA 1.737 53.800 52.037 0.042 0.000 0.627 135 A CB -1.424 17.600 19.000 0.040 0.000 0.815 135 A HN 0.691 nan 8.150 nan 0.000 0.443 136 G N -0.366 108.436 108.800 0.005 0.000 2.421 136 G HA2 -0.134 3.827 3.960 0.001 0.000 0.216 136 G HA3 -0.134 3.827 3.960 0.001 0.000 0.216 136 G C 1.520 176.392 174.900 -0.046 0.000 1.171 136 G CA 1.312 46.401 45.100 -0.017 0.000 0.775 136 G HN 0.302 nan 8.290 nan 0.000 0.543 137 V N 1.602 121.472 119.914 -0.073 0.000 2.295 137 V HA -0.121 3.999 4.120 0.001 0.000 0.246 137 V C 3.345 179.275 176.094 -0.274 0.000 1.049 137 V CA 2.042 64.204 62.300 -0.230 0.000 1.024 137 V CB -0.910 30.797 31.823 -0.194 0.000 0.648 137 V HN 0.481 nan 8.190 nan 0.000 0.447 138 A N 0.386 123.131 122.820 -0.124 0.000 1.908 138 A HA -0.244 4.076 4.320 0.001 0.000 0.218 138 A C 2.063 179.631 177.584 -0.028 0.000 1.181 138 A CA 2.163 54.168 52.037 -0.053 0.000 0.627 138 A CB -0.698 18.347 19.000 0.076 0.000 0.818 138 A HN 0.587 nan 8.150 nan 0.000 0.445 139 N N 0.413 119.105 118.700 -0.014 0.000 2.120 139 N HA -0.085 4.655 4.740 0.001 0.000 0.188 139 N C 1.877 177.410 175.510 0.037 0.000 1.024 139 N CA 1.624 54.689 53.050 0.025 0.000 0.852 139 N CB -0.626 37.873 38.487 0.020 0.000 1.003 139 N HN 0.463 nan 8.380 nan 0.000 0.424 140 A N 0.910 123.718 122.820 -0.019 0.000 1.902 140 A HA -0.036 4.285 4.320 0.001 0.000 0.217 140 A C 2.270 179.871 177.584 0.028 0.000 1.181 140 A CA 0.943 52.995 52.037 0.026 0.000 0.623 140 A CB -0.721 18.329 19.000 0.083 0.000 0.818 140 A HN 0.242 nan 8.150 nan 0.000 0.443 141 L N -1.180 119.925 121.223 -0.197 0.000 2.376 141 L HA -0.063 4.278 4.340 0.001 0.000 0.219 141 L C 2.639 179.572 176.870 0.104 0.000 1.133 141 L CA 0.700 55.362 54.840 -0.296 0.000 0.816 141 L CB -0.196 41.177 42.059 -1.142 0.000 0.933 141 L HN 0.452 nan 8.230 nan 0.000 0.449 142 A N -2.025 120.883 122.820 0.146 0.000 2.220 142 A HA -0.103 4.218 4.320 0.001 0.000 0.211 142 A C 2.071 179.852 177.584 0.328 0.000 1.176 142 A CA 0.055 52.211 52.037 0.199 0.000 0.834 142 A CB -0.608 18.419 19.000 0.045 0.000 0.868 142 A HN 0.392 nan 8.150 nan 0.000 0.488 143 H N 0.621 119.805 119.070 0.190 0.000 2.353 143 H HA -0.092 4.465 4.556 0.001 0.000 0.298 143 H C 0.565 176.012 175.328 0.198 0.000 1.103 143 H CA 1.571 57.714 56.048 0.160 0.000 1.293 143 H CB 0.258 30.082 29.762 0.104 0.000 1.372 143 H HN 0.163 nan 8.280 nan 0.000 0.501 144 K N 0.564 121.053 120.400 0.150 0.000 2.437 144 K HA 0.031 4.351 4.320 0.001 0.000 0.198 144 K C -0.424 176.282 176.600 0.176 0.000 1.024 144 K CA -0.166 56.162 56.287 0.069 0.000 1.148 144 K CB -0.617 31.932 32.500 0.082 0.000 0.860 144 K HN 0.326 nan 8.250 nan 0.000 0.515 145 Y N 1.188 121.553 120.300 0.109 0.000 2.397 145 Y HA 0.022 4.573 4.550 0.001 0.000 0.335 145 Y C 1.203 177.202 175.900 0.164 0.000 1.213 145 Y CA 0.159 58.341 58.100 0.136 0.000 1.391 145 Y CB 0.569 39.085 38.460 0.094 0.000 1.293 145 Y HN 0.307 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.141 119.070 0.118 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.088 56.048 0.066 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496