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 1kxq_1_G DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG SVQAGGSLSL ScAASTYTDT VGWFRQAPGK EREGVAAIYR DATA SEQUENCE RTGYTYSADS VKGRFTLSQD NNKNTVYLQM NSLKPEDTGI YYcATGNSVR DATA SEQUENCE LASWEGYFYW GQGTQVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.940 176.000 -0.099 0.000 1.003 1 Q CA 0.000 55.749 55.803 -0.091 0.000 1.022 1 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 2 V N 5.230 125.058 119.914 -0.143 0.000 2.795 2 V HA 0.450 4.569 4.120 -0.001 0.000 0.272 2 V C -1.906 174.119 176.094 -0.115 0.000 1.130 2 V CA 0.293 62.523 62.300 -0.116 0.000 0.931 2 V CB 1.524 33.282 31.823 -0.108 0.000 1.062 2 V HN 0.881 nan 8.190 nan 0.000 0.476 3 Q N 6.432 126.223 119.800 -0.015 0.000 2.274 3 Q HA 0.820 5.160 4.340 -0.001 0.000 0.260 3 Q C -1.557 174.494 176.000 0.084 0.000 0.974 3 Q CA -0.946 54.889 55.803 0.053 0.000 0.876 3 Q CB 2.814 31.577 28.738 0.043 0.000 1.297 3 Q HN 0.711 nan 8.270 nan 0.000 0.446 4 L N 2.470 123.777 121.223 0.139 0.000 2.322 4 L HA 0.579 4.918 4.340 -0.001 0.000 0.281 4 L C -0.902 176.012 176.870 0.073 0.000 1.014 4 L CA -1.245 53.646 54.840 0.086 0.000 0.815 4 L CB 2.123 44.231 42.059 0.083 0.000 1.247 4 L HN 0.509 nan 8.230 nan 0.000 0.421 5 V N 2.701 122.646 119.914 0.052 0.000 2.350 5 V HA 0.270 4.390 4.120 -0.001 0.000 0.285 5 V C -0.186 175.958 176.094 0.083 0.000 1.014 5 V CA -0.644 61.695 62.300 0.066 0.000 0.831 5 V CB 1.530 33.389 31.823 0.061 0.000 1.000 5 V HN 0.711 nan 8.190 nan 0.000 0.433 6 E N 2.729 122.993 120.200 0.106 0.000 2.227 6 E HA 0.649 4.999 4.350 -0.001 0.000 0.282 6 E C -0.557 176.133 176.600 0.151 0.000 1.015 6 E CA -0.182 56.327 56.400 0.181 0.000 0.823 6 E CB 1.526 31.347 29.700 0.202 0.000 1.081 6 E HN 0.668 nan 8.360 nan 0.000 0.396 7 S N 1.003 116.801 115.700 0.164 0.000 2.595 7 S HA 0.846 5.316 4.470 -0.001 0.000 0.281 7 S C -0.005 174.625 174.600 0.050 0.000 1.117 7 S CA -0.228 58.028 58.200 0.093 0.000 0.873 7 S CB 1.976 65.228 63.200 0.087 0.000 1.108 7 S HN 0.885 nan 8.310 nan 0.000 0.477 8 G N 0.455 109.256 108.800 0.002 0.000 2.482 8 G HA2 0.409 4.369 3.960 -0.001 0.000 0.214 8 G HA3 0.409 4.369 3.960 -0.001 0.000 0.214 8 G C 0.363 175.209 174.900 -0.091 0.000 1.271 8 G CA -0.013 45.053 45.100 -0.057 0.000 0.944 8 G HN 2.226 nan 8.290 nan 0.000 0.568 9 G N -1.639 107.061 108.800 -0.166 0.000 2.593 9 G HA2 0.440 4.400 3.960 -0.001 0.000 0.237 9 G HA3 0.440 4.400 3.960 -0.001 0.000 0.237 9 G C 1.116 175.940 174.900 -0.126 0.000 1.312 9 G CA 1.423 46.412 45.100 -0.187 0.000 0.896 9 G HN 3.345 nan 8.290 nan 0.000 0.574 10 G N -2.385 106.356 108.800 -0.099 0.000 2.548 10 G HA2 0.363 4.322 3.960 -0.001 0.000 0.208 10 G HA3 0.363 4.322 3.960 -0.001 0.000 0.208 10 G C 0.117 174.976 174.900 -0.068 0.000 1.308 10 G CA 0.518 45.578 45.100 -0.066 0.000 0.924 10 G HN 2.200 nan 8.290 nan 0.000 0.540 11 S N -1.234 114.435 115.700 -0.051 0.000 2.616 11 S HA 0.769 5.239 4.470 -0.001 0.000 0.277 11 S C -0.103 174.465 174.600 -0.053 0.000 1.234 11 S CA 0.186 58.359 58.200 -0.044 0.000 1.028 11 S CB 1.686 64.869 63.200 -0.029 0.000 0.988 11 S HN 1.893 nan 8.310 nan 0.000 0.522 12 V N 1.992 121.877 119.914 -0.048 0.000 3.167 12 V HA 0.386 4.506 4.120 -0.001 0.000 0.293 12 V C -1.384 174.689 176.094 -0.035 0.000 1.379 12 V CA -0.745 61.525 62.300 -0.051 0.000 1.019 12 V CB 2.218 33.996 31.823 -0.075 0.000 1.115 12 V HN 0.935 nan 8.190 nan 0.000 0.442 13 Q N 3.013 122.794 119.800 -0.031 0.000 2.299 13 Q HA 0.713 5.053 4.340 -0.001 0.000 0.246 13 Q C 0.252 176.242 176.000 -0.017 0.000 0.935 13 Q CA 0.162 55.953 55.803 -0.020 0.000 0.887 13 Q CB 1.596 30.323 28.738 -0.018 0.000 1.223 13 Q HN 1.315 nan 8.270 nan 0.000 0.439 14 A N 2.071 124.886 122.820 -0.008 0.000 2.561 14 A HA 0.359 4.679 4.320 -0.001 0.000 0.234 14 A C 1.137 178.720 177.584 -0.003 0.000 1.055 14 A CA 0.839 52.876 52.037 -0.001 0.000 0.756 14 A CB -0.648 18.354 19.000 0.004 0.000 0.986 14 A HN 1.289 nan 8.150 nan 0.000 0.505 15 G N 1.158 109.959 108.800 0.003 0.000 2.225 15 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.254 15 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.254 15 G C 1.027 175.921 174.900 -0.009 0.000 0.988 15 G CA 0.668 45.768 45.100 0.000 0.000 0.625 15 G HN 1.970 nan 8.290 nan 0.000 0.527 16 G N -0.506 108.282 108.800 -0.019 0.000 2.535 16 G HA2 0.638 4.598 3.960 -0.001 0.000 0.282 16 G HA3 0.638 4.598 3.960 -0.001 0.000 0.282 16 G C -0.054 174.813 174.900 -0.055 0.000 1.350 16 G CA 0.719 45.797 45.100 -0.037 0.000 1.039 16 G HN 1.011 nan 8.290 nan 0.000 0.509 17 S N -1.580 114.072 115.700 -0.081 0.000 2.599 17 S HA 0.752 5.222 4.470 -0.001 0.000 0.287 17 S C -0.844 173.661 174.600 -0.158 0.000 1.105 17 S CA -0.431 57.695 58.200 -0.123 0.000 0.899 17 S CB 1.751 64.887 63.200 -0.107 0.000 1.100 17 S HN 0.476 nan 8.310 nan 0.000 0.482 18 L N 1.380 122.464 121.223 -0.232 0.000 2.469 18 L HA 0.674 5.014 4.340 -0.001 0.000 0.256 18 L C -1.033 175.657 176.870 -0.301 0.000 1.006 18 L CA -0.687 54.002 54.840 -0.251 0.000 0.832 18 L CB 2.558 44.437 42.059 -0.299 0.000 1.421 18 L HN 0.816 nan 8.230 nan 0.000 0.410 19 S N 1.445 116.993 115.700 -0.255 0.000 2.789 19 S HA 0.621 5.091 4.470 -0.001 0.000 0.286 19 S C -0.940 173.528 174.600 -0.220 0.000 1.153 19 S CA -0.759 57.297 58.200 -0.239 0.000 1.084 19 S CB 0.793 63.903 63.200 -0.150 0.000 1.036 19 S HN 0.425 nan 8.310 nan 0.000 0.484 20 L N 2.570 123.580 121.223 -0.355 0.000 2.375 20 L HA 0.700 5.039 4.340 -0.001 0.000 0.271 20 L C 0.525 177.353 176.870 -0.070 0.000 1.107 20 L CA -0.384 54.251 54.840 -0.342 0.000 0.806 20 L CB 1.622 43.170 42.059 -0.853 0.000 1.146 20 L HN 0.784 nan 8.230 nan 0.000 0.447 21 S N 1.476 117.269 115.700 0.155 0.000 2.526 21 S HA 0.470 4.939 4.470 -0.001 0.000 0.293 21 S C -1.175 173.647 174.600 0.370 0.000 1.092 21 S CA -0.606 57.763 58.200 0.282 0.000 0.980 21 S CB 1.633 64.992 63.200 0.265 0.000 1.048 21 S HN 0.708 nan 8.310 nan 0.000 0.483 22 c N 4.953 123.712 118.600 0.265 0.000 2.356 22 c HA 0.836 5.406 4.570 -0.001 0.000 0.324 22 c C 0.153 174.224 174.090 -0.031 0.000 1.167 22 c CA -0.293 56.092 56.329 0.092 0.000 1.420 22 c CB -0.707 41.721 42.510 -0.136 0.000 2.036 22 c HN 1.000 nan 8.230 nan 0.000 0.435 23 A N 5.062 127.880 122.820 -0.003 0.000 2.253 23 A HA 0.777 5.097 4.320 -0.001 0.000 0.316 23 A C 0.267 177.845 177.584 -0.009 0.000 1.327 23 A CA 0.016 52.044 52.037 -0.015 0.000 0.917 23 A CB 0.423 19.437 19.000 0.024 0.000 1.162 23 A HN 1.511 nan 8.150 nan 0.000 0.535 24 A N 1.819 124.622 122.820 -0.027 0.000 2.282 24 A HA 0.611 4.931 4.320 -0.001 0.000 0.319 24 A C 1.217 178.805 177.584 0.007 0.000 1.121 24 A CA 0.138 52.168 52.037 -0.012 0.000 0.836 24 A CB 0.531 19.508 19.000 -0.038 0.000 1.146 24 A HN 1.660 nan 8.150 nan 0.000 0.494 25 S N -0.272 115.438 115.700 0.016 0.000 2.593 25 S HA 0.269 4.739 4.470 -0.001 0.000 0.217 25 S C 0.560 175.175 174.600 0.025 0.000 0.966 25 S CA 0.738 58.949 58.200 0.019 0.000 0.914 25 S CB -0.185 63.023 63.200 0.013 0.000 0.776 25 S HN 0.958 nan 8.310 nan 0.000 0.523 26 T N 0.019 114.590 114.554 0.029 0.000 2.802 26 T HA 0.409 4.758 4.350 -0.001 0.000 0.311 26 T C -2.062 172.678 174.700 0.068 0.000 1.405 26 T CA -0.777 61.356 62.100 0.055 0.000 1.016 26 T CB 1.078 69.971 68.868 0.042 0.000 1.352 26 T HN 0.274 nan 8.240 nan 0.000 0.498 27 Y N 2.629 122.931 120.300 0.004 0.000 2.359 27 Y HA 0.520 5.070 4.550 -0.000 0.000 0.330 27 Y C 0.473 176.387 175.900 0.024 0.000 1.143 27 Y CA 0.283 58.383 58.100 -0.000 0.000 1.318 27 Y CB 0.658 39.110 38.460 -0.014 0.000 1.234 27 Y HN 0.687 nan 8.280 nan 0.000 0.522 28 T N 1.714 115.743 114.554 -0.876 0.000 2.909 28 T HA 0.241 4.591 4.350 -0.001 0.000 0.299 28 T C 0.050 174.189 174.700 -0.934 0.000 1.073 28 T CA -0.916 60.871 62.100 -0.521 0.000 0.999 28 T CB 1.593 70.386 68.868 -0.125 0.000 1.098 28 T HN 0.602 nan 8.240 nan 0.000 0.477 29 D N 1.433 121.576 120.400 -0.428 0.000 2.178 29 D HA 0.058 4.697 4.640 -0.001 0.000 0.202 29 D C 0.423 176.482 176.300 -0.402 0.000 0.974 29 D CA 1.304 55.067 54.000 -0.395 0.000 0.841 29 D CB 0.166 40.873 40.800 -0.155 0.000 0.953 29 D HN 0.679 nan 8.370 nan 0.000 0.478 30 T N 0.186 114.596 114.554 -0.239 0.000 2.881 30 T HA 0.526 4.876 4.350 -0.001 0.000 0.290 30 T C -0.430 174.203 174.700 -0.111 0.000 1.000 30 T CA -0.644 61.387 62.100 -0.116 0.000 0.978 30 T CB 2.923 71.734 68.868 -0.095 0.000 0.997 30 T HN -0.348 nan 8.240 nan 0.000 0.443 31 V N 1.966 121.877 119.914 -0.006 0.000 2.638 31 V HA 0.901 5.020 4.120 -0.001 0.000 0.306 31 V C 0.317 176.472 176.094 0.101 0.000 1.052 31 V CA -0.594 61.700 62.300 -0.010 0.000 0.885 31 V CB 2.033 33.782 31.823 -0.124 0.000 0.999 31 V HN 1.096 nan 8.190 nan 0.000 0.424 32 G N 2.227 111.061 108.800 0.056 0.000 2.574 32 G HA2 0.671 4.630 3.960 -0.001 0.000 0.299 32 G HA3 0.671 4.630 3.960 -0.001 0.000 0.299 32 G C -2.247 172.556 174.900 -0.162 0.000 1.298 32 G CA -0.635 44.501 45.100 0.061 0.000 0.952 32 G HN 0.542 nan 8.290 nan 0.000 0.477 33 W N 0.015 121.359 121.300 0.073 0.000 2.573 33 W HA 0.720 5.380 4.660 -0.000 0.000 0.326 33 W C -0.962 175.542 176.519 -0.025 0.000 1.049 33 W CA -0.493 56.933 57.345 0.134 0.000 1.220 33 W CB 2.057 31.622 29.460 0.175 0.000 1.373 33 W HN 0.281 nan 8.180 nan 0.000 0.507 34 F N 2.031 122.141 119.950 0.266 0.000 2.611 34 F HA 0.679 5.206 4.527 -0.001 0.000 0.324 34 F C 0.147 176.013 175.800 0.111 0.000 1.061 34 F CA -1.443 56.620 58.000 0.104 0.000 0.954 34 F CB 1.939 41.048 39.000 0.181 0.000 1.301 34 F HN 0.238 nan 8.300 nan 0.000 0.482 35 R N 1.168 121.721 120.500 0.088 0.000 2.740 35 R HA 0.551 4.891 4.340 -0.001 0.000 0.273 35 R C -1.827 174.451 176.300 -0.037 0.000 0.998 35 R CA -1.032 54.944 56.100 -0.207 0.000 0.900 35 R CB 2.242 32.008 30.300 -0.891 0.000 1.223 35 R HN 0.537 nan 8.270 nan 0.000 0.466 36 Q N 2.416 122.221 119.800 0.009 0.000 2.363 36 Q HA 0.445 4.785 4.340 -0.001 0.000 0.265 36 Q C -1.402 174.590 176.000 -0.014 0.000 1.032 36 Q CA -0.332 55.496 55.803 0.042 0.000 0.746 36 Q CB 1.996 30.832 28.738 0.163 0.000 1.237 36 Q HN 0.812 nan 8.270 nan 0.000 0.475 37 A N 5.314 128.114 122.820 -0.034 0.000 2.286 37 A HA 0.681 5.001 4.320 -0.001 0.000 0.286 37 A C -2.315 175.266 177.584 -0.005 0.000 1.097 37 A CA -1.463 50.562 52.037 -0.020 0.000 0.821 37 A CB 0.050 19.036 19.000 -0.025 0.000 1.076 37 A HN 0.574 nan 8.150 nan 0.000 0.490 38 P HA 0.092 nan 4.420 nan 0.000 0.261 38 P C 0.775 178.074 177.300 -0.003 0.000 1.165 38 P CA 2.293 65.395 63.100 0.003 0.000 0.759 38 P CB 0.180 31.884 31.700 0.006 0.000 0.772 39 G N 1.929 110.726 108.800 -0.004 0.000 2.372 39 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.297 39 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.297 39 G C -0.137 174.756 174.900 -0.012 0.000 1.005 39 G CA 0.604 45.699 45.100 -0.008 0.000 1.173 39 G HN 0.751 nan 8.290 nan 0.000 0.511 40 K N -0.457 119.933 120.400 -0.016 0.000 2.610 40 K HA 0.336 4.656 4.320 -0.001 0.000 0.278 40 K C -0.035 176.547 176.600 -0.029 0.000 0.964 40 K CA -0.922 55.352 56.287 -0.022 0.000 0.859 40 K CB 1.078 33.565 32.500 -0.022 0.000 1.434 40 K HN 0.231 nan 8.250 nan 0.000 0.410 41 E N 3.006 123.184 120.200 -0.036 0.000 2.373 41 E HA 0.094 4.443 4.350 -0.001 0.000 0.263 41 E C -0.472 176.098 176.600 -0.051 0.000 1.073 41 E CA -0.542 55.827 56.400 -0.052 0.000 0.894 41 E CB 0.943 30.613 29.700 -0.049 0.000 1.008 41 E HN 0.471 nan 8.360 nan 0.000 0.420 42 R N 1.222 121.675 120.500 -0.078 0.000 2.585 42 R HA -0.066 4.273 4.340 -0.001 0.000 0.275 42 R C -0.035 176.275 176.300 0.017 0.000 1.018 42 R CA 0.523 56.593 56.100 -0.049 0.000 1.072 42 R CB 0.371 30.543 30.300 -0.213 0.000 0.953 42 R HN 0.756 nan 8.270 nan 0.000 0.419 43 E N 2.719 122.940 120.200 0.035 0.000 2.340 43 E HA 0.383 4.733 4.350 -0.001 0.000 0.273 43 E C -0.705 175.677 176.600 -0.363 0.000 0.891 43 E CA -1.248 55.089 56.400 -0.105 0.000 0.757 43 E CB 1.470 31.069 29.700 -0.168 0.000 1.231 43 E HN 0.643 nan 8.360 nan 0.000 0.439 44 G N 0.792 108.941 108.800 -1.084 0.000 2.441 44 G HA2 0.304 4.263 3.960 -0.001 0.000 0.243 44 G HA3 0.304 4.263 3.960 -0.001 0.000 0.243 44 G C 0.248 174.315 174.900 -1.388 0.000 1.281 44 G CA -0.340 43.371 45.100 -2.316 0.000 0.854 44 G HN 0.340 nan 8.290 nan 0.000 0.560 45 V N 1.848 121.237 119.914 -0.875 0.000 2.840 45 V HA 0.606 4.725 4.120 -0.001 0.000 0.234 45 V C 1.183 177.334 176.094 0.096 0.000 1.159 45 V CA 1.470 63.639 62.300 -0.219 0.000 1.194 45 V CB -0.125 31.744 31.823 0.077 0.000 0.971 45 V HN 1.082 nan 8.190 nan 0.000 0.494 46 A N -0.682 122.311 122.820 0.288 0.000 2.589 46 A HA 0.909 5.228 4.320 -0.001 0.000 0.296 46 A C -1.046 176.817 177.584 0.465 0.000 1.062 46 A CA 0.166 52.450 52.037 0.412 0.000 0.686 46 A CB 1.643 20.820 19.000 0.297 0.000 1.282 46 A HN 0.792 nan 8.150 nan 0.000 0.404 47 A N 0.929 123.955 122.820 0.345 0.000 2.515 47 A HA 0.892 5.211 4.320 -0.001 0.000 0.296 47 A C -1.159 176.513 177.584 0.146 0.000 1.094 47 A CA -0.408 51.790 52.037 0.269 0.000 0.718 47 A CB 1.202 20.346 19.000 0.239 0.000 1.307 47 A HN 1.785 nan 8.150 nan 0.000 0.408 48 I N 0.160 120.818 120.570 0.147 0.000 2.619 48 I HA 0.502 4.671 4.170 -0.001 0.000 0.292 48 I C -1.835 174.383 176.117 0.167 0.000 1.100 48 I CA -0.810 60.560 61.300 0.117 0.000 1.043 48 I CB 1.847 39.910 38.000 0.104 0.000 1.239 48 I HN 0.763 nan 8.210 nan 0.000 0.420 49 Y N 7.157 127.513 120.300 0.094 0.000 2.404 49 Y HA 0.412 4.962 4.550 -0.001 0.000 0.344 49 Y C 1.043 177.019 175.900 0.126 0.000 0.970 49 Y CA -0.350 57.821 58.100 0.117 0.000 1.180 49 Y CB 0.782 39.364 38.460 0.205 0.000 1.138 49 Y HN 0.565 nan 8.280 nan 0.000 0.510 50 R N 3.436 123.803 120.500 -0.221 0.000 2.285 50 R HA -0.076 4.264 4.340 -0.001 0.000 0.213 50 R C 1.583 177.904 176.300 0.035 0.000 1.068 50 R CA 0.782 56.849 56.100 -0.055 0.000 1.004 50 R CB 0.076 30.325 30.300 -0.086 0.000 0.873 50 R HN 0.722 nan 8.270 nan 0.000 0.467 51 R N -0.137 120.274 120.500 -0.148 0.000 2.189 51 R HA -0.045 4.295 4.340 -0.001 0.000 0.218 51 R C 1.651 178.014 176.300 0.105 0.000 1.074 51 R CA 1.721 57.821 56.100 -0.000 0.000 0.991 51 R CB 0.117 30.420 30.300 0.005 0.000 0.883 51 R HN 0.302 nan 8.270 nan 0.000 0.457 52 T N -5.915 108.748 114.554 0.182 0.000 2.993 52 T HA 0.250 4.600 4.350 -0.001 0.000 0.260 52 T C 1.269 176.086 174.700 0.194 0.000 0.939 52 T CA 0.389 62.610 62.100 0.201 0.000 0.886 52 T CB 1.293 70.318 68.868 0.262 0.000 1.209 52 T HN 0.270 nan 8.240 nan 0.000 0.518 53 G N 1.160 110.082 108.800 0.203 0.000 2.176 53 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.253 53 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.253 53 G C -0.081 174.944 174.900 0.208 0.000 0.979 53 G CA 0.029 45.232 45.100 0.173 0.000 0.641 53 G HN 0.896 nan 8.290 nan 0.000 0.530 54 Y N 2.741 123.137 120.300 0.159 0.000 2.610 54 Y HA 0.420 4.969 4.550 -0.001 0.000 0.332 54 Y C 0.958 176.949 175.900 0.153 0.000 1.201 54 Y CA 0.842 59.027 58.100 0.142 0.000 1.465 54 Y CB 0.695 39.235 38.460 0.133 0.000 1.283 54 Y HN 0.438 nan 8.280 nan 0.000 0.563 55 T N 3.922 118.105 114.554 -0.618 0.000 2.908 55 T HA 0.439 4.789 4.350 -0.001 0.000 0.290 55 T C -1.657 172.646 174.700 -0.661 0.000 1.034 55 T CA -0.777 61.036 62.100 -0.479 0.000 1.010 55 T CB 1.750 70.529 68.868 -0.148 0.000 1.068 55 T HN 0.652 nan 8.240 nan 0.000 0.481 56 Y N 0.674 120.705 120.300 -0.447 0.000 2.421 56 Y HA 0.634 5.183 4.550 -0.001 0.000 0.339 56 Y C -1.090 174.767 175.900 -0.071 0.000 0.996 56 Y CA -0.528 57.396 58.100 -0.294 0.000 1.046 56 Y CB 2.196 40.465 38.460 -0.318 0.000 1.226 56 Y HN 0.947 nan 8.280 nan 0.000 0.445 57 S N 3.587 118.850 115.700 -0.729 0.000 2.542 57 S HA 0.852 5.322 4.470 -0.001 0.000 0.293 57 S C -0.712 173.630 174.600 -0.429 0.000 1.089 57 S CA -0.615 57.385 58.200 -0.334 0.000 0.961 57 S CB 1.617 64.710 63.200 -0.179 0.000 1.062 57 S HN 0.945 nan 8.310 nan 0.000 0.483 58 A N 1.199 123.997 122.820 -0.037 0.000 2.425 58 A HA 0.242 4.562 4.320 -0.001 0.000 0.242 58 A C 0.800 178.321 177.584 -0.104 0.000 1.077 58 A CA -0.186 51.861 52.037 0.016 0.000 0.781 58 A CB -0.119 18.875 19.000 -0.010 0.000 1.020 58 A HN 0.836 nan 8.150 nan 0.000 0.494 59 D N 0.900 121.268 120.400 -0.054 0.000 2.190 59 D HA -0.167 4.473 4.640 -0.001 0.000 0.200 59 D C 2.320 178.556 176.300 -0.106 0.000 0.992 59 D CA 2.040 55.998 54.000 -0.070 0.000 0.854 59 D CB -0.257 40.529 40.800 -0.022 0.000 0.936 59 D HN 0.682 nan 8.370 nan 0.000 0.462 60 S N -0.063 115.563 115.700 -0.123 0.000 2.399 60 S HA -0.141 4.328 4.470 -0.001 0.000 0.231 60 S C 1.992 176.425 174.600 -0.277 0.000 1.022 60 S CA 1.436 59.537 58.200 -0.165 0.000 0.983 60 S CB -0.377 62.727 63.200 -0.159 0.000 0.803 60 S HN 0.270 nan 8.310 nan 0.000 0.480 61 V N -1.001 118.701 119.914 -0.354 0.000 3.477 61 V HA 0.355 4.475 4.120 -0.001 0.000 0.297 61 V C 0.366 176.257 176.094 -0.338 0.000 1.433 61 V CA -0.594 61.352 62.300 -0.590 0.000 1.052 61 V CB -0.788 30.389 31.823 -1.076 0.000 0.895 61 V HN 0.523 nan 8.190 nan 0.000 0.438 62 K N 1.420 121.694 120.400 -0.210 0.000 2.448 62 K HA 0.469 4.789 4.320 -0.001 0.000 0.278 62 K C 1.093 177.637 176.600 -0.093 0.000 1.009 62 K CA 0.600 56.805 56.287 -0.137 0.000 0.995 62 K CB 0.414 32.830 32.500 -0.139 0.000 0.917 62 K HN 0.883 nan 8.250 nan 0.000 0.481 63 G N 2.478 111.250 108.800 -0.047 0.000 2.184 63 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.264 63 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.264 63 G C 0.802 175.704 174.900 0.003 0.000 0.975 63 G CA 0.643 45.731 45.100 -0.019 0.000 0.642 63 G HN 0.755 nan 8.290 nan 0.000 0.536 64 R N -1.780 118.727 120.500 0.011 0.000 2.320 64 R HA 0.390 4.729 4.340 -0.001 0.000 0.193 64 R C 0.248 176.749 176.300 0.335 0.000 0.885 64 R CA 0.125 56.284 56.100 0.099 0.000 1.085 64 R CB 0.372 30.672 30.300 -0.001 0.000 1.253 64 R HN 0.220 nan 8.270 nan 0.000 0.636 65 F N 1.095 121.021 119.950 -0.040 0.000 2.458 65 F HA 0.479 5.005 4.527 -0.001 0.000 0.330 65 F C 0.158 175.936 175.800 -0.036 0.000 1.082 65 F CA -1.161 56.809 58.000 -0.050 0.000 0.995 65 F CB 1.910 40.879 39.000 -0.052 0.000 1.170 65 F HN -0.269 nan 8.300 nan 0.000 0.478 66 T N 3.844 118.485 114.554 0.145 0.000 2.881 66 T HA 0.471 4.821 4.350 -0.001 0.000 0.291 66 T C -1.292 173.457 174.700 0.082 0.000 0.990 66 T CA -0.423 61.730 62.100 0.089 0.000 0.976 66 T CB 1.584 70.485 68.868 0.054 0.000 0.970 66 T HN 0.349 nan 8.240 nan 0.000 0.438 67 L N 4.236 125.523 121.223 0.107 0.000 2.307 67 L HA 0.829 5.168 4.340 -0.001 0.000 0.284 67 L C -0.088 176.866 176.870 0.139 0.000 1.023 67 L CA 0.097 55.023 54.840 0.144 0.000 0.810 67 L CB 1.136 43.312 42.059 0.195 0.000 1.231 67 L HN 0.779 nan 8.230 nan 0.000 0.423 68 S N 3.520 119.326 115.700 0.178 0.000 2.618 68 S HA 0.772 5.241 4.470 -0.001 0.000 0.277 68 S C -1.186 173.526 174.600 0.187 0.000 1.138 68 S CA -0.913 57.394 58.200 0.178 0.000 0.844 68 S CB 1.731 65.044 63.200 0.189 0.000 1.127 68 S HN 0.742 nan 8.310 nan 0.000 0.474 69 Q N 0.326 120.220 119.800 0.156 0.000 2.345 69 Q HA 0.573 4.912 4.340 -0.001 0.000 0.268 69 Q C -1.288 174.818 176.000 0.177 0.000 1.054 69 Q CA -0.702 55.161 55.803 0.101 0.000 0.835 69 Q CB 1.352 30.132 28.738 0.070 0.000 1.339 69 Q HN 0.677 nan 8.270 nan 0.000 0.447 70 D N 0.702 121.196 120.400 0.157 0.000 2.423 70 D HA -0.011 4.629 4.640 -0.001 0.000 0.238 70 D C 0.617 177.007 176.300 0.149 0.000 1.142 70 D CA -0.037 54.114 54.000 0.253 0.000 0.884 70 D CB 0.764 41.691 40.800 0.211 0.000 1.199 70 D HN 0.512 nan 8.370 nan 0.000 0.438 71 N N 2.014 120.794 118.700 0.133 0.000 2.309 71 N HA -0.100 4.639 4.740 -0.001 0.000 0.182 71 N C 0.353 175.909 175.510 0.076 0.000 1.018 71 N CA 1.016 54.120 53.050 0.091 0.000 0.876 71 N CB -0.124 38.406 38.487 0.072 0.000 0.972 71 N HN 0.497 nan 8.380 nan 0.000 0.434 72 N N -0.750 117.999 118.700 0.081 0.000 2.419 72 N HA 0.104 4.844 4.740 -0.001 0.000 0.216 72 N C -0.217 175.333 175.510 0.067 0.000 1.118 72 N CA -0.027 53.062 53.050 0.064 0.000 0.850 72 N CB 0.862 39.382 38.487 0.055 0.000 1.292 72 N HN -0.005 nan 8.380 nan 0.000 0.467 73 K N 0.876 121.322 120.400 0.077 0.000 2.106 73 K HA 0.324 4.644 4.320 -0.001 0.000 0.246 73 K C -0.549 176.082 176.600 0.052 0.000 0.987 73 K CA -0.649 55.676 56.287 0.064 0.000 0.904 73 K CB 0.852 33.393 32.500 0.067 0.000 1.071 73 K HN -0.035 nan 8.250 nan 0.000 0.453 74 N N 1.821 120.545 118.700 0.040 0.000 3.259 74 N HA 0.059 4.799 4.740 -0.001 0.000 0.308 74 N C -1.094 174.390 175.510 -0.044 0.000 1.334 74 N CA 0.307 53.368 53.050 0.019 0.000 1.202 74 N CB 0.277 38.783 38.487 0.033 0.000 1.485 74 N HN 0.398 nan 8.380 nan 0.000 0.549 75 T N -0.299 114.202 114.554 -0.089 0.000 2.893 75 T HA 0.465 4.814 4.350 -0.001 0.000 0.293 75 T C 0.135 174.589 174.700 -0.410 0.000 1.027 75 T CA -0.669 61.297 62.100 -0.223 0.000 0.988 75 T CB 2.284 71.020 68.868 -0.220 0.000 1.043 75 T HN 0.059 nan 8.240 nan 0.000 0.461 76 V N 0.551 120.211 119.914 -0.423 0.000 2.960 76 V HA 0.839 4.959 4.120 -0.001 0.000 0.315 76 V C -1.897 173.932 176.094 -0.442 0.000 1.087 76 V CA -1.071 61.018 62.300 -0.352 0.000 0.982 76 V CB 1.486 33.296 31.823 -0.023 0.000 1.039 76 V HN 0.809 nan 8.190 nan 0.000 0.437 77 Y N 2.720 123.125 120.300 0.175 0.000 2.361 77 Y HA 0.736 5.285 4.550 -0.001 0.000 0.337 77 Y C -0.475 175.444 175.900 0.033 0.000 0.965 77 Y CA -0.970 57.189 58.100 0.098 0.000 1.091 77 Y CB 2.005 40.486 38.460 0.035 0.000 1.182 77 Y HN 0.702 nan 8.280 nan 0.000 0.450 78 L N 4.039 125.258 121.223 -0.008 0.000 2.277 78 L HA 0.487 4.827 4.340 -0.001 0.000 0.284 78 L C -0.589 176.102 176.870 -0.298 0.000 1.028 78 L CA -0.676 54.013 54.840 -0.252 0.000 0.835 78 L CB 0.932 42.509 42.059 -0.802 0.000 1.215 78 L HN 0.635 nan 8.230 nan 0.000 0.425 79 Q N 5.062 124.750 119.800 -0.186 0.000 2.337 79 Q HA 0.433 4.772 4.340 -0.001 0.000 0.255 79 Q C -1.156 174.630 176.000 -0.357 0.000 0.997 79 Q CA 0.362 56.033 55.803 -0.219 0.000 0.925 79 Q CB 0.872 29.548 28.738 -0.104 0.000 1.212 79 Q HN 0.654 nan 8.270 nan 0.000 0.436 80 M N 4.227 123.485 119.600 -0.571 0.000 2.080 80 M HA 0.403 4.883 4.480 -0.001 0.000 0.350 80 M C -0.643 175.420 176.300 -0.396 0.000 1.143 80 M CA -0.494 54.236 55.300 -0.950 0.000 1.064 80 M CB 0.743 32.520 32.600 -1.371 0.000 1.429 80 M HN 0.425 nan 8.290 nan 0.000 0.418 81 N N 0.586 119.227 118.700 -0.099 0.000 2.477 81 N HA 0.395 5.134 4.740 -0.001 0.000 0.284 81 N C -0.029 175.540 175.510 0.099 0.000 1.182 81 N CA -0.327 52.721 53.050 -0.003 0.000 0.949 81 N CB 1.574 40.070 38.487 0.015 0.000 1.204 81 N HN 0.606 nan 8.380 nan 0.000 0.526 82 S N -0.502 115.228 115.700 0.050 0.000 3.559 82 S HA -0.183 4.287 4.470 -0.001 0.000 0.369 82 S C 0.278 174.935 174.600 0.094 0.000 0.987 82 S CA 0.179 58.414 58.200 0.059 0.000 1.187 82 S CB -1.747 61.487 63.200 0.057 0.000 0.914 82 S HN 0.393 nan 8.310 nan 0.000 0.480 83 L N 1.026 122.297 121.223 0.079 0.000 2.461 83 L HA 0.283 4.623 4.340 -0.001 0.000 0.272 83 L C 0.819 177.729 176.870 0.066 0.000 1.197 83 L CA 0.515 55.416 54.840 0.102 0.000 0.836 83 L CB 0.361 42.436 42.059 0.027 0.000 1.105 83 L HN 0.447 nan 8.230 nan 0.000 0.477 84 K N 1.742 122.189 120.400 0.078 0.000 2.480 84 K HA 0.480 4.800 4.320 -0.001 0.000 0.258 84 K C -2.468 174.161 176.600 0.049 0.000 0.990 84 K CA -1.736 54.579 56.287 0.046 0.000 0.857 84 K CB 1.694 34.213 32.500 0.032 0.000 1.384 84 K HN 0.054 nan 8.250 nan 0.000 0.446 85 P HA -0.215 nan 4.420 nan 0.000 0.217 85 P C 0.351 177.675 177.300 0.040 0.000 1.148 85 P CA 1.526 64.645 63.100 0.032 0.000 0.828 85 P CB 0.156 31.867 31.700 0.019 0.000 0.783 86 E N -0.303 119.918 120.200 0.035 0.000 2.338 86 E HA -0.119 4.230 4.350 -0.001 0.000 0.197 86 E C 1.414 178.050 176.600 0.060 0.000 1.007 86 E CA 0.786 57.205 56.400 0.031 0.000 0.849 86 E CB -0.631 29.075 29.700 0.010 0.000 0.774 86 E HN 0.330 nan 8.360 nan 0.000 0.506 87 D N 0.049 120.513 120.400 0.106 0.000 2.355 87 D HA -0.016 4.624 4.640 -0.001 0.000 0.218 87 D C 0.008 176.460 176.300 0.252 0.000 1.004 87 D CA 0.418 54.546 54.000 0.213 0.000 0.880 87 D CB 0.042 41.022 40.800 0.300 0.000 0.911 87 D HN 0.036 nan 8.370 nan 0.000 0.528 88 T N 0.787 115.430 114.554 0.148 0.000 2.902 88 T HA 0.452 4.801 4.350 -0.001 0.000 0.301 88 T C 0.648 175.431 174.700 0.137 0.000 1.012 88 T CA 0.273 62.455 62.100 0.137 0.000 1.151 88 T CB 1.271 70.181 68.868 0.071 0.000 0.946 88 T HN 0.263 nan 8.240 nan 0.000 0.542 89 G N 1.977 110.884 108.800 0.178 0.000 2.324 89 G HA2 0.348 4.307 3.960 -0.001 0.000 0.293 89 G HA3 0.348 4.307 3.960 -0.001 0.000 0.293 89 G C -1.605 173.367 174.900 0.121 0.000 1.297 89 G CA -1.093 44.059 45.100 0.086 0.000 0.853 89 G HN 0.701 nan 8.290 nan 0.000 0.535 90 I N 0.680 121.245 120.570 -0.008 0.000 2.342 90 I HA 0.385 4.555 4.170 -0.001 0.000 0.291 90 I C -0.786 175.198 176.117 -0.222 0.000 1.010 90 I CA -0.580 60.661 61.300 -0.098 0.000 1.308 90 I CB 1.082 38.947 38.000 -0.225 0.000 1.400 90 I HN 0.342 nan 8.210 nan 0.000 0.488 91 Y N 5.792 125.965 120.300 -0.211 0.000 2.330 91 Y HA 0.461 5.011 4.550 -0.001 0.000 0.336 91 Y C -0.623 175.283 175.900 0.009 0.000 1.036 91 Y CA -0.474 57.644 58.100 0.029 0.000 1.125 91 Y CB 1.063 39.582 38.460 0.099 0.000 1.194 91 Y HN 0.319 nan 8.280 nan 0.000 0.469 92 Y N 1.373 121.972 120.300 0.498 0.000 2.409 92 Y HA 0.477 5.026 4.550 -0.001 0.000 0.343 92 Y C -0.015 175.933 175.900 0.079 0.000 0.973 92 Y CA -1.070 57.222 58.100 0.320 0.000 1.064 92 Y CB 1.449 40.097 38.460 0.313 0.000 1.207 92 Y HN 0.632 nan 8.280 nan 0.000 0.452 93 c N 2.765 121.233 118.600 -0.220 0.000 2.405 93 c HA 0.936 5.506 4.570 -0.001 0.000 0.365 93 c C -0.067 173.711 174.090 -0.519 0.000 1.233 93 c CA -0.140 55.694 56.329 -0.825 0.000 2.230 93 c CB -0.738 41.217 42.510 -0.924 0.000 2.443 93 c HN 0.913 nan 8.230 nan 0.000 0.556 94 A N 3.359 125.778 122.820 -0.669 0.000 2.520 94 A HA 0.778 5.098 4.320 -0.001 0.000 0.298 94 A C -0.295 177.008 177.584 -0.468 0.000 1.051 94 A CA -0.209 51.294 52.037 -0.890 0.000 0.690 94 A CB 1.360 19.215 19.000 -1.908 0.000 1.281 94 A HN 1.151 nan 8.150 nan 0.000 0.402 95 T N -0.327 113.966 114.554 -0.436 0.000 2.824 95 T HA 0.845 5.194 4.350 -0.001 0.000 0.280 95 T C 0.247 174.346 174.700 -1.001 0.000 0.995 95 T CA 0.036 61.860 62.100 -0.460 0.000 1.009 95 T CB 1.689 70.359 68.868 -0.329 0.000 0.955 95 T HN 1.864 nan 8.240 nan 0.000 0.452 96 G N 0.767 108.990 108.800 -0.961 0.000 2.782 96 G HA2 0.563 4.523 3.960 -0.001 0.000 0.304 96 G HA3 0.563 4.523 3.960 -0.001 0.000 0.304 96 G C -0.662 174.016 174.900 -0.370 0.000 1.315 96 G CA -0.716 43.706 45.100 -1.129 0.000 0.791 96 G HN 0.926 nan 8.290 nan 0.000 0.519 97 N N -1.274 117.361 118.700 -0.108 0.000 2.301 97 N HA 0.150 4.890 4.740 -0.001 0.000 0.247 97 N C 0.008 175.561 175.510 0.072 0.000 1.347 97 N CA -0.258 52.840 53.050 0.080 0.000 0.844 97 N CB 1.242 39.867 38.487 0.230 0.000 1.332 97 N HN 0.426 nan 8.380 nan 0.000 0.494 98 S N 0.808 116.471 115.700 -0.062 0.000 2.580 98 S HA 0.177 4.647 4.470 -0.001 0.000 0.274 98 S C 1.260 175.845 174.600 -0.025 0.000 1.329 98 S CA -0.515 57.652 58.200 -0.055 0.000 1.036 98 S CB 1.245 64.361 63.200 -0.140 0.000 0.919 98 S HN 0.273 nan 8.310 nan 0.000 0.515 99 V N 2.946 122.791 119.914 -0.114 0.000 3.647 99 V HA 0.447 4.567 4.120 -0.001 0.000 0.279 99 V C 0.609 176.542 176.094 -0.268 0.000 1.314 99 V CA 0.054 62.160 62.300 -0.325 0.000 1.125 99 V CB -0.565 31.044 31.823 -0.357 0.000 0.907 99 V HN 0.726 nan 8.190 nan 0.000 0.434 100 R N 0.857 121.241 120.500 -0.194 0.000 3.256 100 R HA 0.491 4.830 4.340 -0.001 0.000 0.263 100 R C 0.773 176.909 176.300 -0.273 0.000 1.388 100 R CA -0.334 55.638 56.100 -0.213 0.000 1.580 100 R CB 0.805 31.008 30.300 -0.162 0.000 1.255 100 R HN 0.389 nan 8.270 nan 0.000 0.640 101 L N 0.684 121.732 121.223 -0.292 0.000 2.127 101 L HA -0.203 4.137 4.340 -0.001 0.000 0.211 101 L C 2.298 178.625 176.870 -0.906 0.000 1.089 101 L CA 1.531 56.123 54.840 -0.413 0.000 0.757 101 L CB -0.328 41.605 42.059 -0.210 0.000 0.899 101 L HN 0.534 nan 8.230 nan 0.000 0.434 102 A N -0.335 121.844 122.820 -1.068 0.000 2.172 102 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 102 A C 2.403 179.548 177.584 -0.731 0.000 1.154 102 A CA 1.445 52.688 52.037 -1.324 0.000 0.701 102 A CB -0.376 17.962 19.000 -1.105 0.000 0.789 102 A HN 0.532 nan 8.150 nan 0.000 0.465 103 S N -3.213 112.199 115.700 -0.479 0.000 2.501 103 S HA -0.037 4.433 4.470 -0.001 0.000 0.220 103 S C 0.669 175.334 174.600 0.110 0.000 0.997 103 S CA 0.637 58.760 58.200 -0.129 0.000 0.919 103 S CB -0.922 62.240 63.200 -0.063 0.000 0.778 103 S HN 0.812 nan 8.310 nan 0.000 0.523 104 W N 1.751 123.159 121.300 0.179 0.000 4.233 104 W HA -0.194 4.466 4.660 -0.000 0.000 0.328 104 W C 0.047 176.874 176.519 0.514 0.000 1.212 104 W CA 0.373 57.958 57.345 0.400 0.000 0.752 104 W CB -2.313 27.352 29.460 0.341 0.000 2.277 104 W HN 0.409 nan 8.180 nan 0.000 1.465 105 E N -0.241 120.190 120.200 0.384 0.000 2.254 105 E HA 0.587 4.937 4.350 -0.001 0.000 0.258 105 E C 1.279 177.920 176.600 0.068 0.000 1.033 105 E CA -0.353 56.214 56.400 0.279 0.000 0.893 105 E CB 1.038 30.832 29.700 0.157 0.000 1.204 105 E HN 0.062 nan 8.360 nan 0.000 0.425 106 G N 0.185 109.020 108.800 0.058 0.000 2.159 106 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.256 106 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.256 106 G C -0.494 174.278 174.900 -0.213 0.000 0.977 106 G CA 0.014 45.077 45.100 -0.061 0.000 0.652 106 G HN 0.378 nan 8.290 nan 0.000 0.531 107 Y N 0.169 120.462 120.300 -0.012 0.000 2.319 107 Y HA 0.471 5.021 4.550 -0.000 0.000 0.328 107 Y C 1.401 177.226 175.900 -0.124 0.000 1.133 107 Y CA -0.025 57.905 58.100 -0.284 0.000 1.265 107 Y CB 0.511 38.701 38.460 -0.450 0.000 1.218 107 Y HN 0.231 nan 8.280 nan 0.000 0.508 108 F N -0.131 119.869 119.950 0.083 0.000 2.706 108 F HA 0.409 4.935 4.527 -0.000 0.000 0.313 108 F C -0.985 174.954 175.800 0.232 0.000 1.096 108 F CA -1.069 57.015 58.000 0.140 0.000 1.219 108 F CB -0.144 38.907 39.000 0.085 0.000 1.051 108 F HN 0.311 nan 8.300 nan 0.000 0.568 109 Y N -0.258 120.020 120.300 -0.036 0.000 2.558 109 Y HA 0.505 5.055 4.550 -0.000 0.000 0.333 109 Y C -2.330 173.424 175.900 -0.243 0.000 1.125 109 Y CA -1.909 56.232 58.100 0.068 0.000 1.039 109 Y CB 1.217 39.777 38.460 0.166 0.000 1.331 109 Y HN 0.036 nan 8.280 nan 0.000 0.456 110 W N 2.810 123.569 121.300 -0.903 0.000 2.864 110 W HA 0.717 5.377 4.660 -0.000 0.000 0.343 110 W C 0.192 176.383 176.519 -0.546 0.000 1.109 110 W CA -0.990 55.999 57.345 -0.593 0.000 1.192 110 W CB 1.896 31.063 29.460 -0.488 0.000 1.426 110 W HN 0.840 nan 8.180 nan 0.000 0.529 111 G N 0.363 109.155 108.800 -0.012 0.000 2.562 111 G HA2 0.222 4.181 3.960 -0.001 0.000 0.275 111 G HA3 0.222 4.181 3.960 -0.001 0.000 0.275 111 G C 0.155 175.161 174.900 0.178 0.000 1.196 111 G CA -0.455 44.675 45.100 0.050 0.000 0.908 111 G HN 0.622 nan 8.290 nan 0.000 0.524 112 Q N -0.356 119.533 119.800 0.149 0.000 2.435 112 Q HA 0.249 4.588 4.340 -0.001 0.000 0.207 112 Q C 1.135 177.264 176.000 0.215 0.000 0.956 112 Q CA 0.608 56.516 55.803 0.175 0.000 0.917 112 Q CB 0.275 29.076 28.738 0.105 0.000 0.997 112 Q HN 0.995 nan 8.270 nan 0.000 0.497 113 G N 0.592 109.466 108.800 0.124 0.000 2.788 113 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.686 113 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.686 113 G C -0.673 174.166 174.900 -0.101 0.000 1.147 113 G CA -0.715 44.251 45.100 -0.222 0.000 0.755 113 G HN 0.015 nan 8.290 nan 0.000 0.634 114 T N 1.525 116.033 114.554 -0.077 0.000 2.881 114 T HA 0.563 4.912 4.350 -0.001 0.000 0.290 114 T C 0.026 174.728 174.700 0.003 0.000 1.000 114 T CA -0.518 61.582 62.100 -0.000 0.000 0.978 114 T CB 1.918 70.821 68.868 0.058 0.000 0.997 114 T HN 0.873 nan 8.240 nan 0.000 0.443 115 Q N 2.047 121.845 119.800 -0.004 0.000 2.314 115 Q HA 0.500 4.840 4.340 -0.001 0.000 0.258 115 Q C -1.229 174.774 176.000 0.005 0.000 0.954 115 Q CA -0.139 55.675 55.803 0.018 0.000 0.890 115 Q CB 0.617 29.358 28.738 0.005 0.000 1.210 115 Q HN 0.501 nan 8.270 nan 0.000 0.410 116 V N 4.097 124.038 119.914 0.044 0.000 2.531 116 V HA 0.515 4.634 4.120 -0.001 0.000 0.301 116 V C -0.781 175.325 176.094 0.021 0.000 1.034 116 V CA -0.649 61.625 62.300 -0.043 0.000 0.865 116 V CB 2.215 33.905 31.823 -0.222 0.000 0.995 116 V HN 0.899 nan 8.190 nan 0.000 0.424 117 T N 4.260 118.807 114.554 -0.013 0.000 2.847 117 T HA 0.473 4.822 4.350 -0.001 0.000 0.291 117 T C -0.497 174.199 174.700 -0.007 0.000 0.998 117 T CA -0.380 61.723 62.100 0.005 0.000 0.967 117 T CB 1.511 70.380 68.868 0.001 0.000 0.954 117 T HN 0.302 nan 8.240 nan 0.000 0.441 118 V N 4.287 124.207 119.914 0.009 0.000 2.333 118 V HA 0.429 4.549 4.120 -0.001 0.000 0.274 118 V C 0.797 176.895 176.094 0.006 0.000 1.028 118 V CA -0.765 61.537 62.300 0.004 0.000 0.851 118 V CB 0.897 32.732 31.823 0.021 0.000 1.000 118 V HN 1.051 nan 8.190 nan 0.000 0.456 119 S N 3.945 119.644 115.700 -0.003 0.000 2.655 119 S HA 0.886 5.356 4.470 -0.001 0.000 0.265 119 S C 0.345 174.945 174.600 0.000 0.000 1.240 119 S CA 0.356 58.555 58.200 -0.001 0.000 0.986 119 S CB 1.310 64.507 63.200 -0.006 0.000 0.985 119 S HN 2.293 nan 8.310 nan 0.000 0.562 120 S N 0.000 115.700 115.700 0.000 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 120 S CA 0.000 58.200 58.200 0.000 0.000 1.107 120 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517