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 2bse_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cTASRRTGSN WCMGWFRQLA GKEPELVVAL DATA SEQUENCE NFDYDMTYYA DSVKGRFTVS RDSGKNTVYL QMNSLKPEDT AIYYcAARSG DATA SEQUENCE GFSSNRELYD GWGQGTQVTV SS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.154 176.094 0.099 0.000 1.182 2 V CA 0.000 62.368 62.300 0.113 0.000 1.235 2 V CB 0.000 31.860 31.823 0.062 0.000 1.184 3 Q N 1.496 121.342 119.800 0.076 0.000 2.341 3 Q HA 0.739 5.078 4.340 -0.000 0.000 0.268 3 Q C -1.698 174.333 176.000 0.053 0.000 1.013 3 Q CA -0.355 55.484 55.803 0.059 0.000 0.798 3 Q CB 1.807 30.569 28.738 0.040 0.000 1.253 3 Q HN 0.621 nan 8.270 nan 0.000 0.457 4 L N 2.071 123.319 121.223 0.042 0.000 2.330 4 L HA 0.582 4.922 4.340 -0.000 0.000 0.271 4 L C -0.269 176.608 176.870 0.012 0.000 1.013 4 L CA -0.895 53.954 54.840 0.014 0.000 0.816 4 L CB 2.150 44.191 42.059 -0.030 0.000 1.287 4 L HN 0.574 nan 8.230 nan 0.000 0.435 5 Q N 1.457 121.261 119.800 0.007 0.000 2.304 5 Q HA 0.420 4.760 4.340 -0.000 0.000 0.270 5 Q C -1.442 174.575 176.000 0.028 0.000 1.035 5 Q CA -0.572 55.243 55.803 0.020 0.000 0.781 5 Q CB 3.169 31.924 28.738 0.027 0.000 1.261 5 Q HN 0.593 nan 8.270 nan 0.000 0.444 6 E N 0.708 120.934 120.200 0.044 0.000 2.227 6 E HA 0.596 4.946 4.350 -0.000 0.000 0.268 6 E C -0.825 175.823 176.600 0.080 0.000 0.990 6 E CA -0.425 56.026 56.400 0.085 0.000 0.856 6 E CB 1.770 31.531 29.700 0.102 0.000 1.159 6 E HN 0.602 nan 8.360 nan 0.000 0.401 7 S N 0.031 115.792 115.700 0.102 0.000 2.570 7 S HA 0.844 5.314 4.470 -0.000 0.000 0.270 7 S C 0.131 174.759 174.600 0.047 0.000 1.149 7 S CA -0.408 57.832 58.200 0.067 0.000 0.837 7 S CB 1.595 64.837 63.200 0.070 0.000 1.124 7 S HN 1.013 nan 8.310 nan 0.000 0.465 8 G N 0.270 109.075 108.800 0.010 0.000 2.568 8 G HA2 0.415 4.374 3.960 -0.000 0.000 0.222 8 G HA3 0.415 4.374 3.960 -0.000 0.000 0.222 8 G C 0.799 175.658 174.900 -0.068 0.000 1.321 8 G CA 0.473 45.551 45.100 -0.037 0.000 0.893 8 G HN 2.857 nan 8.290 nan 0.000 0.569 9 G N -1.791 106.931 108.800 -0.130 0.000 2.584 9 G HA2 0.449 4.409 3.960 -0.000 0.000 0.229 9 G HA3 0.449 4.409 3.960 -0.000 0.000 0.229 9 G C 1.078 175.920 174.900 -0.097 0.000 1.320 9 G CA 1.349 46.360 45.100 -0.149 0.000 0.891 9 G HN 3.355 nan 8.290 nan 0.000 0.573 10 G N -2.202 106.554 108.800 -0.074 0.000 2.582 10 G HA2 0.276 4.236 3.960 -0.000 0.000 0.222 10 G HA3 0.276 4.236 3.960 -0.000 0.000 0.222 10 G C -0.117 174.757 174.900 -0.044 0.000 1.311 10 G CA 0.056 45.128 45.100 -0.046 0.000 0.915 10 G HN 1.650 nan 8.290 nan 0.000 0.528 11 L N -0.241 120.963 121.223 -0.030 0.000 2.397 11 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 11 L C 0.548 177.398 176.870 -0.034 0.000 1.148 11 L CA -0.121 54.704 54.840 -0.024 0.000 0.825 11 L CB 1.289 43.340 42.059 -0.014 0.000 1.117 11 L HN 0.992 nan 8.230 nan 0.000 0.456 12 V N 3.690 123.586 119.914 -0.030 0.000 2.924 12 V HA 0.253 4.373 4.120 -0.000 0.000 0.300 12 V C -0.674 175.407 176.094 -0.022 0.000 1.227 12 V CA -0.628 61.652 62.300 -0.034 0.000 0.954 12 V CB 2.287 34.077 31.823 -0.055 0.000 1.055 12 V HN 0.800 nan 8.190 nan 0.000 0.429 13 Q N 3.053 122.841 119.800 -0.020 0.000 2.432 13 Q HA 0.506 4.846 4.340 -0.000 0.000 0.264 13 Q C 0.466 176.460 176.000 -0.011 0.000 1.035 13 Q CA 0.534 56.329 55.803 -0.013 0.000 0.908 13 Q CB 0.969 29.699 28.738 -0.014 0.000 1.280 13 Q HN 1.065 nan 8.270 nan 0.000 0.455 14 A N 1.154 123.971 122.820 -0.004 0.000 2.462 14 A HA 0.427 4.747 4.320 -0.000 0.000 0.243 14 A C 1.217 178.799 177.584 -0.002 0.000 1.076 14 A CA 0.526 52.563 52.037 0.001 0.000 0.773 14 A CB -0.366 18.637 19.000 0.004 0.000 1.010 14 A HN 0.994 nan 8.150 nan 0.000 0.493 15 G N 1.250 110.051 108.800 0.001 0.000 2.267 15 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.257 15 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.257 15 G C 1.078 175.972 174.900 -0.009 0.000 0.998 15 G CA 0.757 45.856 45.100 -0.002 0.000 0.620 15 G HN 1.922 nan 8.290 nan 0.000 0.529 16 G N -0.372 108.419 108.800 -0.016 0.000 2.570 16 G HA2 0.535 4.494 3.960 -0.000 0.000 0.276 16 G HA3 0.535 4.494 3.960 -0.000 0.000 0.276 16 G C 0.082 174.957 174.900 -0.043 0.000 1.346 16 G CA 0.848 45.930 45.100 -0.029 0.000 1.034 16 G HN 0.938 nan 8.290 nan 0.000 0.512 17 S N -1.697 113.965 115.700 -0.063 0.000 2.599 17 S HA 0.732 5.202 4.470 -0.000 0.000 0.294 17 S C -1.278 173.246 174.600 -0.127 0.000 1.094 17 S CA -0.333 57.810 58.200 -0.095 0.000 0.931 17 S CB 1.714 64.862 63.200 -0.087 0.000 1.093 17 S HN 0.467 nan 8.310 nan 0.000 0.488 18 L N 1.888 122.998 121.223 -0.188 0.000 2.545 18 L HA 0.564 4.904 4.340 -0.000 0.000 0.258 18 L C -0.986 175.715 176.870 -0.282 0.000 0.942 18 L CA -0.260 54.448 54.840 -0.219 0.000 0.855 18 L CB 2.064 43.977 42.059 -0.242 0.000 1.374 18 L HN 0.685 nan 8.230 nan 0.000 0.411 19 R N 4.049 124.410 120.500 -0.231 0.000 2.439 19 R HA 0.729 5.069 4.340 -0.000 0.000 0.310 19 R C -1.849 174.323 176.300 -0.213 0.000 0.955 19 R CA -0.561 55.408 56.100 -0.218 0.000 0.853 19 R CB 1.027 31.252 30.300 -0.126 0.000 1.171 19 R HN 0.686 nan 8.270 nan 0.000 0.449 20 L N 2.886 123.910 121.223 -0.332 0.000 2.322 20 L HA 0.487 4.827 4.340 -0.000 0.000 0.279 20 L C -0.375 176.488 176.870 -0.011 0.000 1.036 20 L CA -0.625 54.031 54.840 -0.308 0.000 0.807 20 L CB 2.168 43.735 42.059 -0.819 0.000 1.226 20 L HN 0.693 nan 8.230 nan 0.000 0.433 21 S N 1.125 116.959 115.700 0.223 0.000 2.542 21 S HA 0.589 5.059 4.470 -0.000 0.000 0.293 21 S C -1.255 173.555 174.600 0.349 0.000 1.089 21 S CA -0.593 57.791 58.200 0.306 0.000 0.961 21 S CB 2.110 65.438 63.200 0.212 0.000 1.062 21 S HN 0.680 nan 8.310 nan 0.000 0.483 22 c N 2.645 121.350 118.600 0.176 0.000 2.642 22 c HA 0.809 5.379 4.570 -0.000 0.000 0.344 22 c C -0.323 173.720 174.090 -0.078 0.000 1.110 22 c CA -0.189 56.127 56.329 -0.020 0.000 1.298 22 c CB 0.493 42.800 42.510 -0.339 0.000 1.827 22 c HN 0.984 nan 8.230 nan 0.000 0.467 23 T N 3.621 118.153 114.554 -0.037 0.000 2.876 23 T HA 0.807 5.156 4.350 -0.000 0.000 0.289 23 T C -0.269 174.441 174.700 0.017 0.000 1.014 23 T CA 0.070 62.168 62.100 -0.004 0.000 0.986 23 T CB 1.526 70.400 68.868 0.010 0.000 1.021 23 T HN 1.497 nan 8.240 nan 0.000 0.458 24 A N 2.316 125.172 122.820 0.059 0.000 2.303 24 A HA 0.625 4.945 4.320 -0.000 0.000 0.317 24 A C 1.379 178.984 177.584 0.035 0.000 1.149 24 A CA -0.127 51.965 52.037 0.091 0.000 0.822 24 A CB 0.900 20.058 19.000 0.263 0.000 1.131 24 A HN 1.264 nan 8.150 nan 0.000 0.493 25 S N 1.012 116.725 115.700 0.022 0.000 2.436 25 S HA 0.121 4.591 4.470 -0.000 0.000 0.228 25 S C 0.926 175.492 174.600 -0.057 0.000 1.014 25 S CA 0.529 58.723 58.200 -0.009 0.000 0.950 25 S CB 0.009 63.210 63.200 0.001 0.000 0.784 25 S HN 0.737 nan 8.310 nan 0.000 0.504 26 R N -0.129 120.311 120.500 -0.100 0.000 2.795 26 R HA 0.540 4.880 4.340 -0.000 0.000 0.268 26 R C -1.758 174.260 176.300 -0.470 0.000 1.041 26 R CA -0.821 55.153 56.100 -0.210 0.000 0.927 26 R CB 1.679 31.888 30.300 -0.151 0.000 1.235 26 R HN 0.111 nan 8.270 nan 0.000 0.463 27 R N -0.440 119.671 120.500 -0.649 0.000 2.445 27 R HA 0.229 4.569 4.340 -0.000 0.000 0.308 27 R C 0.937 176.818 176.300 -0.698 0.000 0.961 27 R CA -0.004 55.366 56.100 -1.218 0.000 0.862 27 R CB 1.539 31.180 30.300 -1.099 0.000 1.144 27 R HN 0.777 nan 8.270 nan 0.000 0.447 28 T N -0.987 113.205 114.554 -0.604 0.000 3.054 28 T HA 0.314 4.664 4.350 -0.000 0.000 0.259 28 T C 0.927 175.577 174.700 -0.082 0.000 1.092 28 T CA 0.494 62.505 62.100 -0.149 0.000 1.121 28 T CB 0.432 69.353 68.868 0.088 0.000 0.912 28 T HN 0.635 nan 8.240 nan 0.000 0.489 29 G N 0.979 109.735 108.800 -0.073 0.000 2.364 29 G HA2 0.435 4.395 3.960 -0.000 0.000 0.286 29 G HA3 0.435 4.395 3.960 -0.000 0.000 0.286 29 G C -0.948 173.977 174.900 0.042 0.000 1.241 29 G CA -0.282 44.809 45.100 -0.016 0.000 0.887 29 G HN 0.631 nan 8.290 nan 0.000 0.484 30 S N -1.297 114.440 115.700 0.062 0.000 2.645 30 S HA 0.467 4.937 4.470 -0.000 0.000 0.266 30 S C 0.514 175.199 174.600 0.143 0.000 1.258 30 S CA 0.655 58.913 58.200 0.097 0.000 0.990 30 S CB 0.940 64.182 63.200 0.070 0.000 0.967 30 S HN 1.328 nan 8.310 nan 0.000 0.556 31 N N 0.065 118.872 118.700 0.179 0.000 2.725 31 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 31 N C -0.874 174.730 175.510 0.158 0.000 1.031 31 N CA 0.813 53.955 53.050 0.154 0.000 0.720 31 N CB -1.111 37.392 38.487 0.025 0.000 0.930 31 N HN 0.719 nan 8.380 nan 0.000 0.543 32 W N 1.108 122.423 121.300 0.026 0.000 2.381 32 W HA 0.335 4.994 4.660 -0.001 0.000 0.321 32 W C -0.453 176.095 176.519 0.049 0.000 1.407 32 W CA -0.378 56.947 57.345 -0.033 0.000 1.274 32 W CB 0.308 29.690 29.460 -0.131 0.000 1.310 32 W HN 0.146 nan 8.180 nan 0.000 0.551 33 C N 8.269 127.235 119.300 -0.556 0.000 2.455 33 C HA 0.607 5.067 4.460 -0.000 0.000 0.320 33 C C 0.217 174.863 174.990 -0.573 0.000 1.226 33 C CA -0.615 58.203 59.018 -0.335 0.000 1.569 33 C CB 1.105 28.788 27.740 -0.094 0.000 2.200 33 C HN 0.603 nan 8.230 nan 0.000 0.491 34 M N 2.744 122.204 119.600 -0.232 0.000 2.393 34 M HA 0.679 5.159 4.480 -0.000 0.000 0.299 34 M C 0.193 176.445 176.300 -0.079 0.000 1.103 34 M CA 0.018 55.176 55.300 -0.236 0.000 0.910 34 M CB 2.227 34.711 32.600 -0.194 0.000 1.659 34 M HN 0.949 nan 8.290 nan 0.000 0.445 35 G N 1.455 110.131 108.800 -0.206 0.000 2.500 35 G HA2 0.577 4.537 3.960 -0.000 0.000 0.299 35 G HA3 0.577 4.537 3.960 -0.000 0.000 0.299 35 G C -2.562 172.153 174.900 -0.309 0.000 1.242 35 G CA -0.495 44.541 45.100 -0.106 0.000 0.859 35 G HN 0.653 nan 8.290 nan 0.000 0.481 36 W N -0.471 120.837 121.300 0.014 0.000 2.936 36 W HA 0.667 5.326 4.660 -0.000 0.000 0.338 36 W C -1.630 174.892 176.519 0.005 0.000 1.121 36 W CA -0.724 56.653 57.345 0.053 0.000 1.209 36 W CB 2.376 31.929 29.460 0.155 0.000 1.420 36 W HN 0.266 nan 8.180 nan 0.000 0.516 37 F N 1.510 121.521 119.950 0.100 0.000 2.443 37 F HA 0.445 4.972 4.527 -0.001 0.000 0.335 37 F C 0.489 176.335 175.800 0.075 0.000 1.104 37 F CA -0.815 57.222 58.000 0.062 0.000 1.013 37 F CB 1.532 40.519 39.000 -0.022 0.000 1.136 37 F HN 0.019 nan 8.300 nan 0.000 0.470 38 R N 2.781 123.333 120.500 0.088 0.000 2.255 38 R HA 0.297 4.637 4.340 -0.000 0.000 0.326 38 R C -0.911 175.395 176.300 0.009 0.000 0.986 38 R CA -0.422 55.564 56.100 -0.190 0.000 0.847 38 R CB 0.863 31.023 30.300 -0.234 0.000 1.111 38 R HN 0.698 nan 8.270 nan 0.000 0.452 39 Q N 5.918 125.729 119.800 0.018 0.000 2.456 39 Q HA 0.232 4.572 4.340 -0.000 0.000 0.252 39 Q C -1.012 175.018 176.000 0.050 0.000 1.042 39 Q CA -0.575 55.301 55.803 0.122 0.000 0.766 39 Q CB 0.893 29.814 28.738 0.304 0.000 1.196 39 Q HN 0.614 nan 8.270 nan 0.000 0.504 40 L N 2.123 123.362 121.223 0.026 0.000 2.453 40 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 40 L C 0.604 177.500 176.870 0.044 0.000 1.182 40 L CA -0.282 54.572 54.840 0.024 0.000 0.858 40 L CB 0.574 42.644 42.059 0.018 0.000 1.120 40 L HN 0.596 nan 8.230 nan 0.000 0.474 41 A N 2.958 125.804 122.820 0.044 0.000 2.553 41 A HA 0.367 4.687 4.320 -0.000 0.000 0.258 41 A C 1.340 178.947 177.584 0.039 0.000 1.069 41 A CA 0.634 52.699 52.037 0.047 0.000 0.767 41 A CB -0.672 18.353 19.000 0.042 0.000 0.997 41 A HN 1.149 nan 8.150 nan 0.000 0.512 42 G N 1.779 110.604 108.800 0.041 0.000 2.253 42 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.251 42 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.251 42 G C 0.556 175.474 174.900 0.030 0.000 0.998 42 G CA 0.750 45.870 45.100 0.032 0.000 0.621 42 G HN 0.754 nan 8.290 nan 0.000 0.524 43 K N 0.693 121.114 120.400 0.034 0.000 2.210 43 K HA 0.498 4.818 4.320 -0.000 0.000 0.236 43 K C 0.370 176.995 176.600 0.042 0.000 1.016 43 K CA -0.715 55.591 56.287 0.032 0.000 0.913 43 K CB 0.761 33.278 32.500 0.029 0.000 1.141 43 K HN 0.213 nan 8.250 nan 0.000 0.462 44 E N 1.984 122.209 120.200 0.041 0.000 2.383 44 E HA 0.155 4.505 4.350 -0.000 0.000 0.264 44 E C -2.135 174.516 176.600 0.084 0.000 1.050 44 E CA -1.578 54.853 56.400 0.051 0.000 0.896 44 E CB 0.417 30.144 29.700 0.045 0.000 0.982 44 E HN 0.205 nan 8.360 nan 0.000 0.424 45 P HA 0.020 nan 4.420 nan 0.000 0.271 45 P C -0.733 176.734 177.300 0.279 0.000 1.218 45 P CA 0.329 63.561 63.100 0.221 0.000 0.780 45 P CB 0.478 32.315 31.700 0.228 0.000 0.901 46 E N 1.721 122.092 120.200 0.284 0.000 2.366 46 E HA 0.292 4.641 4.350 -0.000 0.000 0.278 46 E C -1.136 175.309 176.600 -0.258 0.000 0.923 46 E CA -1.037 55.428 56.400 0.109 0.000 0.761 46 E CB 1.135 30.863 29.700 0.046 0.000 1.231 46 E HN 0.188 nan 8.360 nan 0.000 0.443 47 L N 4.051 124.909 121.223 -0.609 0.000 2.530 47 L HA 0.055 4.395 4.340 -0.000 0.000 0.273 47 L C 0.469 177.190 176.870 -0.247 0.000 1.141 47 L CA 0.436 54.745 54.840 -0.884 0.000 0.905 47 L CB 1.152 42.803 42.059 -0.680 0.000 1.202 47 L HN 0.754 nan 8.230 nan 0.000 0.473 48 V N 6.580 126.394 119.914 -0.167 0.000 2.825 48 V HA 0.141 4.260 4.120 -0.000 0.000 0.246 48 V C 0.458 176.579 176.094 0.044 0.000 1.068 48 V CA 0.534 62.839 62.300 0.009 0.000 1.088 48 V CB 1.193 33.083 31.823 0.112 0.000 0.733 48 V HN 0.555 nan 8.190 nan 0.000 0.468 49 V N -0.451 119.500 119.914 0.062 0.000 3.000 49 V HA 0.848 4.968 4.120 -0.000 0.000 0.300 49 V C -1.266 174.836 176.094 0.013 0.000 1.251 49 V CA 0.205 62.512 62.300 0.012 0.000 0.972 49 V CB 1.822 33.745 31.823 0.167 0.000 1.065 49 V HN 0.462 nan 8.190 nan 0.000 0.431 50 A N 5.063 127.807 122.820 -0.127 0.000 2.589 50 A HA 0.889 5.209 4.320 -0.000 0.000 0.296 50 A C -2.110 175.495 177.584 0.035 0.000 1.062 50 A CA -0.447 51.578 52.037 -0.020 0.000 0.686 50 A CB 1.867 20.852 19.000 -0.027 0.000 1.282 50 A HN 1.344 nan 8.150 nan 0.000 0.404 51 L N 1.381 122.743 121.223 0.232 0.000 2.406 51 L HA 0.550 4.889 4.340 -0.000 0.000 0.272 51 L C -0.533 176.556 176.870 0.364 0.000 0.980 51 L CA -0.456 54.543 54.840 0.265 0.000 0.831 51 L CB 1.704 43.842 42.059 0.133 0.000 1.253 51 L HN 0.839 nan 8.230 nan 0.000 0.406 52 N N 3.016 121.927 118.700 0.351 0.000 2.411 52 N HA 0.173 4.913 4.740 -0.000 0.000 0.259 52 N C 0.448 176.145 175.510 0.312 0.000 1.103 52 N CA -0.162 53.029 53.050 0.234 0.000 0.954 52 N CB 0.589 39.094 38.487 0.030 0.000 1.085 52 N HN 0.539 nan 8.380 nan 0.000 0.485 53 F N 1.688 121.738 119.950 0.166 0.000 2.146 53 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 53 F C 1.712 177.621 175.800 0.182 0.000 1.096 53 F CA 1.059 59.184 58.000 0.208 0.000 1.275 53 F CB -0.001 39.200 39.000 0.335 0.000 1.008 53 F HN 0.565 nan 8.300 nan 0.000 0.480 54 D N -2.100 118.533 120.400 0.388 0.000 2.224 54 D HA -0.142 4.497 4.640 -0.000 0.000 0.205 54 D C 1.473 177.816 176.300 0.071 0.000 0.965 54 D CA 1.274 55.404 54.000 0.217 0.000 0.852 54 D CB -0.276 40.655 40.800 0.219 0.000 0.947 54 D HN 0.301 nan 8.370 nan 0.000 0.494 55 Y N -0.262 120.089 120.300 0.084 0.000 2.430 55 Y HA 0.112 4.662 4.550 -0.000 0.000 0.248 55 Y C 0.111 176.047 175.900 0.060 0.000 1.108 55 Y CA -0.291 57.843 58.100 0.057 0.000 1.264 55 Y CB 0.584 39.066 38.460 0.037 0.000 1.172 55 Y HN -0.214 nan 8.280 nan 0.000 0.520 56 D N 0.629 121.143 120.400 0.190 0.000 2.699 56 D HA -0.229 4.411 4.640 -0.000 0.000 0.239 56 D C -0.491 175.901 176.300 0.152 0.000 1.136 56 D CA 0.805 54.874 54.000 0.115 0.000 0.668 56 D CB -0.964 39.876 40.800 0.067 0.000 1.060 56 D HN 0.260 nan 8.370 nan 0.000 0.429 57 M N -0.155 119.567 119.600 0.203 0.000 2.591 57 M HA 0.489 4.969 4.480 -0.000 0.000 0.306 57 M C 0.088 176.565 176.300 0.295 0.000 1.190 57 M CA -0.533 54.904 55.300 0.229 0.000 0.889 57 M CB 2.369 35.108 32.600 0.231 0.000 1.728 57 M HN 0.182 nan 8.290 nan 0.000 0.458 58 T N -1.248 113.456 114.554 0.250 0.000 2.916 58 T HA 0.644 4.994 4.350 -0.000 0.000 0.292 58 T C -1.506 173.182 174.700 -0.021 0.000 1.064 58 T CA -0.690 61.470 62.100 0.099 0.000 1.011 58 T CB 1.863 70.707 68.868 -0.040 0.000 1.152 58 T HN 0.621 nan 8.240 nan 0.000 0.510 59 Y N 0.837 120.783 120.300 -0.591 0.000 2.391 59 Y HA 0.650 5.200 4.550 -0.000 0.000 0.341 59 Y C -2.139 173.394 175.900 -0.611 0.000 0.965 59 Y CA -1.484 56.249 58.100 -0.611 0.000 1.067 59 Y CB 1.594 39.394 38.460 -1.101 0.000 1.199 59 Y HN 0.770 nan 8.280 nan 0.000 0.450 60 Y N 4.000 123.756 120.300 -0.906 0.000 2.409 60 Y HA 0.715 5.265 4.550 -0.000 0.000 0.343 60 Y C 0.206 175.520 175.900 -0.977 0.000 0.973 60 Y CA -0.978 56.703 58.100 -0.698 0.000 1.064 60 Y CB 1.878 40.137 38.460 -0.336 0.000 1.207 60 Y HN 0.857 nan 8.280 nan 0.000 0.452 61 A N 2.153 124.690 122.820 -0.470 0.000 2.462 61 A HA 0.070 4.389 4.320 -0.000 0.000 0.243 61 A C 0.962 178.425 177.584 -0.201 0.000 1.076 61 A CA -0.176 51.694 52.037 -0.278 0.000 0.773 61 A CB 0.165 19.095 19.000 -0.117 0.000 1.010 61 A HN 0.930 nan 8.150 nan 0.000 0.493 62 D N 1.544 121.855 120.400 -0.147 0.000 2.221 62 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 62 D C 2.033 178.255 176.300 -0.129 0.000 0.982 62 D CA 1.861 55.790 54.000 -0.119 0.000 0.857 62 D CB -0.045 40.712 40.800 -0.072 0.000 0.934 62 D HN 0.709 nan 8.370 nan 0.000 0.475 63 S N 0.320 115.939 115.700 -0.135 0.000 2.453 63 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 63 S C 2.002 176.448 174.600 -0.255 0.000 1.005 63 S CA 0.844 58.951 58.200 -0.156 0.000 0.949 63 S CB -0.108 63.016 63.200 -0.126 0.000 0.774 63 S HN 0.276 nan 8.310 nan 0.000 0.510 64 V N -3.024 116.697 119.914 -0.321 0.000 3.432 64 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 64 V C 0.210 176.099 176.094 -0.342 0.000 1.464 64 V CA -0.740 61.230 62.300 -0.550 0.000 1.046 64 V CB -0.660 30.593 31.823 -0.950 0.000 0.887 64 V HN 0.140 nan 8.190 nan 0.000 0.441 65 K N 1.575 121.832 120.400 -0.240 0.000 2.472 65 K HA 0.435 4.755 4.320 -0.000 0.000 0.280 65 K C 1.418 177.874 176.600 -0.240 0.000 1.028 65 K CA 1.513 57.646 56.287 -0.256 0.000 1.045 65 K CB 0.274 32.657 32.500 -0.196 0.000 0.902 65 K HN 0.702 nan 8.250 nan 0.000 0.478 66 G N 3.660 112.281 108.800 -0.298 0.000 2.336 66 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.233 66 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.233 66 G C 1.004 175.835 174.900 -0.115 0.000 1.053 66 G CA 0.453 45.435 45.100 -0.197 0.000 0.625 66 G HN 0.662 nan 8.290 nan 0.000 0.511 67 R N -0.873 119.586 120.500 -0.069 0.000 2.156 67 R HA 0.382 4.722 4.340 -0.000 0.000 0.207 67 R C 0.269 176.763 176.300 0.324 0.000 1.040 67 R CA 0.445 56.594 56.100 0.082 0.000 1.013 67 R CB 0.169 30.509 30.300 0.068 0.000 0.931 67 R HN 0.278 nan 8.270 nan 0.000 0.465 68 F N 0.607 120.501 119.950 -0.093 0.000 2.450 68 F HA 0.413 4.940 4.527 -0.000 0.000 0.332 68 F C 0.175 175.995 175.800 0.033 0.000 1.093 68 F CA -1.127 56.864 58.000 -0.015 0.000 1.003 68 F CB 1.978 41.018 39.000 0.067 0.000 1.151 68 F HN -0.268 nan 8.300 nan 0.000 0.474 69 T N 2.263 116.956 114.554 0.232 0.000 2.916 69 T HA 0.629 4.979 4.350 -0.000 0.000 0.298 69 T C -1.096 173.755 174.700 0.252 0.000 1.031 69 T CA -0.638 61.615 62.100 0.256 0.000 0.993 69 T CB 2.141 71.066 68.868 0.095 0.000 1.045 69 T HN 0.233 nan 8.240 nan 0.000 0.454 70 V N 3.082 123.185 119.914 0.316 0.000 2.540 70 V HA 0.815 4.934 4.120 -0.000 0.000 0.302 70 V C -0.412 175.796 176.094 0.190 0.000 1.035 70 V CA -0.608 61.827 62.300 0.225 0.000 0.873 70 V CB 1.865 33.795 31.823 0.177 0.000 0.992 70 V HN 1.141 nan 8.190 nan 0.000 0.428 71 S N 4.642 120.464 115.700 0.203 0.000 2.564 71 S HA 0.840 5.310 4.470 -0.000 0.000 0.274 71 S C -0.668 174.054 174.600 0.204 0.000 1.124 71 S CA -1.177 57.121 58.200 0.164 0.000 0.869 71 S CB 2.471 65.761 63.200 0.149 0.000 1.105 71 S HN 0.886 nan 8.310 nan 0.000 0.472 72 R N 0.387 120.934 120.500 0.078 0.000 2.867 72 R HA 0.673 5.013 4.340 -0.000 0.000 0.227 72 R C -0.588 175.817 176.300 0.175 0.000 1.372 72 R CA -0.743 55.385 56.100 0.047 0.000 1.083 72 R CB 0.207 30.329 30.300 -0.297 0.000 1.596 72 R HN 0.516 nan 8.270 nan 0.000 0.522 73 D N -1.620 118.881 120.400 0.167 0.000 2.928 73 D HA 0.175 4.815 4.640 -0.000 0.000 0.265 73 D C 0.507 176.878 176.300 0.118 0.000 1.542 73 D CA 1.533 55.649 54.000 0.192 0.000 1.133 73 D CB 0.716 41.655 40.800 0.231 0.000 1.057 73 D HN 0.651 nan 8.370 nan 0.000 0.331 74 S N -1.824 113.954 115.700 0.129 0.000 7.230 74 S HA 0.056 4.526 4.470 -0.000 0.000 0.054 74 S C 1.131 175.807 174.600 0.126 0.000 1.493 74 S CA 0.123 58.389 58.200 0.110 0.000 1.010 74 S CB -0.209 63.037 63.200 0.077 0.000 1.130 74 S HN 0.214 nan 8.310 nan 0.000 0.543 75 G N 1.339 110.197 108.800 0.095 0.000 3.574 75 G HA2 0.550 4.510 3.960 -0.000 0.000 0.262 75 G HA3 0.550 4.510 3.960 -0.000 0.000 0.262 75 G C 0.271 175.220 174.900 0.083 0.000 1.231 75 G CA -0.168 44.979 45.100 0.079 0.000 1.608 75 G HN 0.472 nan 8.290 nan 0.000 0.628 76 K N -0.565 119.903 120.400 0.113 0.000 2.567 76 K HA 0.093 4.413 4.320 -0.000 0.000 0.218 76 K C 0.772 177.440 176.600 0.115 0.000 1.440 76 K CA -0.318 56.032 56.287 0.106 0.000 0.995 76 K CB 0.599 33.171 32.500 0.120 0.000 1.186 76 K HN 0.295 nan 8.250 nan 0.000 0.593 77 N N 1.643 120.452 118.700 0.181 0.000 2.740 77 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 77 N C -1.487 174.152 175.510 0.216 0.000 1.062 77 N CA 0.904 54.076 53.050 0.203 0.000 0.704 77 N CB -0.380 38.134 38.487 0.045 0.000 0.968 77 N HN 0.086 nan 8.380 nan 0.000 0.547 78 T N -0.633 114.065 114.554 0.241 0.000 2.893 78 T HA 0.629 4.978 4.350 -0.000 0.000 0.291 78 T C -0.429 174.284 174.700 0.020 0.000 1.028 78 T CA -0.552 61.576 62.100 0.047 0.000 0.995 78 T CB 2.643 71.442 68.868 -0.114 0.000 1.051 78 T HN -0.067 nan 8.240 nan 0.000 0.470 79 V N 2.407 122.262 119.914 -0.097 0.000 2.656 79 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 79 V C -1.539 174.514 176.094 -0.069 0.000 1.051 79 V CA -0.826 61.460 62.300 -0.023 0.000 0.893 79 V CB 1.654 33.564 31.823 0.145 0.000 0.999 79 V HN 0.833 nan 8.190 nan 0.000 0.426 80 Y N 4.566 125.039 120.300 0.288 0.000 2.446 80 Y HA 0.725 5.275 4.550 -0.000 0.000 0.338 80 Y C -0.246 175.730 175.900 0.127 0.000 1.055 80 Y CA -0.972 57.254 58.100 0.210 0.000 1.101 80 Y CB 1.804 40.315 38.460 0.086 0.000 1.221 80 Y HN 0.461 nan 8.280 nan 0.000 0.460 81 L N 3.300 124.518 121.223 -0.008 0.000 2.372 81 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 81 L C -1.048 175.623 176.870 -0.331 0.000 0.989 81 L CA -0.803 53.861 54.840 -0.292 0.000 0.841 81 L CB 1.331 42.849 42.059 -0.903 0.000 1.225 81 L HN 0.617 nan 8.230 nan 0.000 0.414 82 Q N 5.048 124.718 119.800 -0.216 0.000 2.322 82 Q HA 0.535 4.875 4.340 -0.000 0.000 0.256 82 Q C -1.271 174.485 176.000 -0.406 0.000 0.960 82 Q CA 0.296 55.950 55.803 -0.249 0.000 0.934 82 Q CB 1.028 29.691 28.738 -0.125 0.000 1.200 82 Q HN 0.681 nan 8.270 nan 0.000 0.435 83 M N 4.202 123.475 119.600 -0.546 0.000 2.072 83 M HA 0.451 4.931 4.480 -0.000 0.000 0.331 83 M C -0.682 175.447 176.300 -0.284 0.000 1.004 83 M CA -0.572 54.264 55.300 -0.773 0.000 0.952 83 M CB 1.053 32.993 32.600 -1.099 0.000 1.511 83 M HN 0.453 nan 8.290 nan 0.000 0.422 84 N N 0.859 119.521 118.700 -0.064 0.000 2.459 84 N HA 0.386 5.126 4.740 -0.000 0.000 0.288 84 N C -0.313 175.244 175.510 0.078 0.000 1.186 84 N CA -0.317 52.733 53.050 0.001 0.000 0.917 84 N CB 1.739 40.226 38.487 -0.001 0.000 1.219 84 N HN 0.652 nan 8.380 nan 0.000 0.525 85 S N 0.167 115.887 115.700 0.033 0.000 3.484 85 S HA -0.169 4.301 4.470 -0.000 0.000 0.384 85 S C -0.135 174.504 174.600 0.065 0.000 0.932 85 S CA -0.071 58.150 58.200 0.035 0.000 1.293 85 S CB -1.154 62.060 63.200 0.024 0.000 0.919 85 S HN 0.370 nan 8.310 nan 0.000 0.540 86 L N 2.008 123.266 121.223 0.058 0.000 2.433 86 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 86 L C 0.943 177.844 176.870 0.052 0.000 1.128 86 L CA 0.743 55.631 54.840 0.080 0.000 0.875 86 L CB 0.134 42.218 42.059 0.041 0.000 1.171 86 L HN 0.345 nan 8.230 nan 0.000 0.463 87 K N 5.901 126.335 120.400 0.057 0.000 2.126 87 K HA 0.224 4.543 4.320 -0.000 0.000 0.257 87 K C -1.447 175.177 176.600 0.040 0.000 1.007 87 K CA -1.369 54.938 56.287 0.033 0.000 0.928 87 K CB 0.316 32.826 32.500 0.017 0.000 1.013 87 K HN 0.295 nan 8.250 nan 0.000 0.473 88 P HA -0.196 nan 4.420 nan 0.000 0.222 88 P C 0.412 177.734 177.300 0.038 0.000 1.147 88 P CA 1.122 64.240 63.100 0.030 0.000 0.790 88 P CB 0.109 31.820 31.700 0.019 0.000 0.780 89 E N -0.992 119.228 120.200 0.034 0.000 2.481 89 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 89 E C 0.681 177.315 176.600 0.057 0.000 1.047 89 E CA 0.448 56.868 56.400 0.034 0.000 0.867 89 E CB -0.569 29.140 29.700 0.015 0.000 0.858 89 E HN 0.259 nan 8.360 nan 0.000 0.513 90 D N 1.779 122.233 120.400 0.091 0.000 2.347 90 D HA -0.061 4.579 4.640 -0.000 0.000 0.213 90 D C 0.566 177.004 176.300 0.229 0.000 0.985 90 D CA 0.634 54.739 54.000 0.174 0.000 0.879 90 D CB 0.249 41.185 40.800 0.227 0.000 0.919 90 D HN 0.133 nan 8.370 nan 0.000 0.526 91 T N 0.480 115.122 114.554 0.148 0.000 2.784 91 T HA 0.380 4.730 4.350 -0.000 0.000 0.291 91 T C -0.310 174.470 174.700 0.132 0.000 0.942 91 T CA -0.218 61.968 62.100 0.144 0.000 1.161 91 T CB 0.189 69.106 68.868 0.082 0.000 0.885 91 T HN 0.119 nan 8.240 nan 0.000 0.534 92 A N 5.014 127.943 122.820 0.182 0.000 2.566 92 A HA 0.598 4.918 4.320 -0.000 0.000 0.290 92 A C -0.989 176.660 177.584 0.109 0.000 1.071 92 A CA -0.955 51.126 52.037 0.074 0.000 0.658 92 A CB 0.851 19.793 19.000 -0.097 0.000 1.285 92 A HN 0.811 nan 8.150 nan 0.000 0.427 93 I N 1.375 121.955 120.570 0.017 0.000 2.396 93 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 93 I C -1.096 174.924 176.117 -0.163 0.000 1.056 93 I CA 0.037 61.299 61.300 -0.063 0.000 1.365 93 I CB 0.333 38.252 38.000 -0.136 0.000 1.407 93 I HN 0.512 nan 8.210 nan 0.000 0.509 94 Y N 6.244 126.437 120.300 -0.178 0.000 2.326 94 Y HA 0.377 4.927 4.550 -0.000 0.000 0.337 94 Y C -0.514 175.322 175.900 -0.107 0.000 1.023 94 Y CA -0.357 57.732 58.100 -0.020 0.000 1.143 94 Y CB 0.713 39.175 38.460 0.003 0.000 1.183 94 Y HN 0.337 nan 8.280 nan 0.000 0.485 95 Y N 1.954 122.359 120.300 0.175 0.000 2.331 95 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 95 Y C 0.300 176.021 175.900 -0.298 0.000 0.992 95 Y CA -0.961 57.029 58.100 -0.184 0.000 1.121 95 Y CB 1.097 39.187 38.460 -0.616 0.000 1.184 95 Y HN 0.633 nan 8.280 nan 0.000 0.469 96 c N 3.673 122.070 118.600 -0.338 0.000 2.601 96 c HA 0.847 5.417 4.570 -0.000 0.000 0.409 96 c C 0.229 173.928 174.090 -0.652 0.000 1.293 96 c CA -0.254 55.626 56.329 -0.748 0.000 2.101 96 c CB -1.449 40.651 42.510 -0.684 0.000 2.639 96 c HN 0.890 nan 8.230 nan 0.000 0.592 97 A N 4.240 126.734 122.820 -0.543 0.000 2.475 97 A HA 0.938 5.257 4.320 -0.000 0.000 0.301 97 A C -0.777 176.740 177.584 -0.112 0.000 1.059 97 A CA -0.005 51.844 52.037 -0.314 0.000 0.710 97 A CB 1.441 20.178 19.000 -0.438 0.000 1.288 97 A HN 2.075 nan 8.150 nan 0.000 0.408 98 A N 1.598 124.456 122.820 0.064 0.000 2.455 98 A HA 0.908 5.228 4.320 -0.000 0.000 0.300 98 A C -0.407 177.104 177.584 -0.122 0.000 1.040 98 A CA -0.426 51.489 52.037 -0.203 0.000 0.697 98 A CB 1.258 20.024 19.000 -0.391 0.000 1.265 98 A HN 1.682 nan 8.150 nan 0.000 0.407 99 R N -0.067 120.169 120.500 -0.439 0.000 2.752 99 R HA 0.796 5.136 4.340 -0.000 0.000 0.271 99 R C -1.152 175.031 176.300 -0.195 0.000 1.026 99 R CA -0.266 55.659 56.100 -0.292 0.000 0.901 99 R CB 1.347 31.312 30.300 -0.559 0.000 1.243 99 R HN 0.912 nan 8.270 nan 0.000 0.463 100 S N -0.394 115.322 115.700 0.026 0.000 2.456 100 S HA 0.634 5.104 4.470 -0.000 0.000 0.316 100 S C 0.399 174.982 174.600 -0.028 0.000 1.089 100 S CA 0.386 58.650 58.200 0.107 0.000 1.101 100 S CB 1.056 64.377 63.200 0.202 0.000 0.995 100 S HN 1.229 nan 8.310 nan 0.000 0.468 101 G N 2.344 111.110 108.800 -0.057 0.000 2.370 101 G HA2 0.376 4.336 3.960 -0.000 0.000 0.174 101 G HA3 0.376 4.336 3.960 -0.000 0.000 0.174 101 G C 0.937 175.740 174.900 -0.161 0.000 1.002 101 G CA 0.218 45.262 45.100 -0.093 0.000 0.730 101 G HN 2.080 nan 8.290 nan 0.000 0.497 102 G N -0.887 107.777 108.800 -0.227 0.000 2.483 102 G HA2 0.282 4.241 3.960 -0.000 0.000 0.521 102 G HA3 0.282 4.241 3.960 -0.000 0.000 0.521 102 G C -0.202 174.523 174.900 -0.292 0.000 1.278 102 G CA -0.404 44.465 45.100 -0.385 0.000 0.965 102 G HN 0.989 nan 8.290 nan 0.000 0.504 103 F N 0.662 120.550 119.950 -0.104 0.000 2.459 103 F HA 0.585 5.112 4.527 -0.000 0.000 0.346 103 F C 1.120 176.876 175.800 -0.072 0.000 1.128 103 F CA 0.597 58.542 58.000 -0.092 0.000 1.268 103 F CB 1.690 40.577 39.000 -0.189 0.000 1.161 103 F HN 0.554 nan 8.300 nan 0.000 0.583 104 S N 0.661 116.519 115.700 0.264 0.000 2.546 104 S HA 0.271 4.740 4.470 -0.000 0.000 0.272 104 S C 0.044 174.869 174.600 0.376 0.000 1.140 104 S CA -0.665 57.681 58.200 0.242 0.000 0.920 104 S CB 1.791 65.098 63.200 0.178 0.000 1.083 104 S HN 0.552 nan 8.310 nan 0.000 0.476 105 S N 2.492 118.330 115.700 0.229 0.000 2.527 105 S HA 0.126 4.596 4.470 -0.000 0.000 0.222 105 S C 0.698 175.525 174.600 0.378 0.000 0.985 105 S CA -0.015 58.336 58.200 0.252 0.000 0.921 105 S CB -0.359 62.907 63.200 0.110 0.000 0.772 105 S HN 0.744 nan 8.310 nan 0.000 0.529 106 N N 1.683 120.569 118.700 0.310 0.000 2.411 106 N HA 0.100 4.840 4.740 -0.000 0.000 0.259 106 N C 1.296 176.941 175.510 0.224 0.000 1.103 106 N CA -0.250 52.920 53.050 0.201 0.000 0.954 106 N CB 0.415 38.969 38.487 0.111 0.000 1.085 106 N HN 0.134 nan 8.380 nan 0.000 0.485 107 R N 2.755 123.240 120.500 -0.026 0.000 2.133 107 R HA -0.132 4.208 4.340 -0.000 0.000 0.247 107 R C -0.109 176.096 176.300 -0.158 0.000 1.151 107 R CA 1.254 57.136 56.100 -0.363 0.000 0.971 107 R CB 0.092 30.013 30.300 -0.633 0.000 0.866 107 R HN 0.697 nan 8.270 nan 0.000 0.447 108 E N 0.952 121.107 120.200 -0.075 0.000 2.366 108 E HA -0.015 4.334 4.350 -0.000 0.000 0.266 108 E C 0.032 176.641 176.600 0.016 0.000 1.051 108 E CA -0.388 55.976 56.400 -0.060 0.000 0.884 108 E CB 0.602 30.255 29.700 -0.079 0.000 1.006 108 E HN 0.028 nan 8.360 nan 0.000 0.417 109 L N 3.070 124.286 121.223 -0.011 0.000 3.823 109 L HA -0.261 4.079 4.340 -0.000 0.000 0.525 109 L C -1.349 175.497 176.870 -0.040 0.000 1.247 109 L CA 1.346 56.176 54.840 -0.018 0.000 0.776 109 L CB -1.907 40.124 42.059 -0.046 0.000 1.443 109 L HN 0.585 nan 8.230 nan 0.000 0.831 110 Y N 0.720 121.024 120.300 0.006 0.000 2.464 110 Y HA 0.239 4.789 4.550 -0.000 0.000 0.326 110 Y C 1.637 177.583 175.900 0.077 0.000 0.969 110 Y CA -0.746 57.394 58.100 0.066 0.000 1.270 110 Y CB 0.901 39.457 38.460 0.159 0.000 1.103 110 Y HN 0.328 nan 8.280 nan 0.000 0.491 111 D N 2.342 122.838 120.400 0.161 0.000 2.182 111 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 111 D C 0.986 177.395 176.300 0.182 0.000 0.986 111 D CA 1.040 55.131 54.000 0.152 0.000 0.847 111 D CB 0.292 41.191 40.800 0.165 0.000 0.942 111 D HN 0.638 nan 8.370 nan 0.000 0.467 112 G N -0.702 108.229 108.800 0.218 0.000 2.416 112 G HA2 0.372 4.332 3.960 -0.000 0.000 0.329 112 G HA3 0.372 4.332 3.960 -0.000 0.000 0.329 112 G C -1.556 173.501 174.900 0.261 0.000 1.173 112 G CA -0.555 44.661 45.100 0.195 0.000 0.929 112 G HN 0.079 nan 8.290 nan 0.000 0.475 113 W N 2.950 124.251 121.300 0.003 0.000 2.884 113 W HA 0.496 5.156 4.660 -0.000 0.000 0.336 113 W C 0.165 176.694 176.519 0.017 0.000 1.038 113 W CA -1.026 56.298 57.345 -0.036 0.000 1.247 113 W CB 1.588 30.994 29.460 -0.089 0.000 1.351 113 W HN 0.877 nan 8.180 nan 0.000 0.446 114 G N 2.757 111.390 108.800 -0.278 0.000 2.614 114 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.239 114 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.239 114 G C 0.429 175.376 174.900 0.078 0.000 1.240 114 G CA -0.054 44.982 45.100 -0.107 0.000 0.842 114 G HN 0.710 nan 8.290 nan 0.000 0.584 115 Q N -0.148 119.716 119.800 0.107 0.000 2.369 115 Q HA 0.230 4.570 4.340 -0.000 0.000 0.206 115 Q C 1.241 177.321 176.000 0.134 0.000 0.963 115 Q CA 0.765 56.669 55.803 0.168 0.000 0.894 115 Q CB 0.127 28.928 28.738 0.105 0.000 0.965 115 Q HN 1.049 nan 8.270 nan 0.000 0.475 116 G N 0.515 109.296 108.800 -0.032 0.000 2.784 116 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 116 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 116 G C -0.738 174.058 174.900 -0.173 0.000 1.156 116 G CA -0.319 44.566 45.100 -0.358 0.000 0.757 116 G HN 0.036 nan 8.290 nan 0.000 0.642 117 T N 0.139 114.601 114.554 -0.153 0.000 2.881 117 T HA 0.588 4.938 4.350 -0.000 0.000 0.291 117 T C 0.027 174.709 174.700 -0.030 0.000 0.990 117 T CA -0.221 61.849 62.100 -0.050 0.000 0.976 117 T CB 1.682 70.552 68.868 0.003 0.000 0.970 117 T HN 1.064 nan 8.240 nan 0.000 0.438 118 Q N 3.397 123.184 119.800 -0.021 0.000 2.297 118 Q HA 0.456 4.796 4.340 -0.000 0.000 0.267 118 Q C -1.126 174.885 176.000 0.019 0.000 1.006 118 Q CA -0.039 55.773 55.803 0.013 0.000 0.896 118 Q CB 0.670 29.413 28.738 0.008 0.000 1.186 118 Q HN 0.574 nan 8.270 nan 0.000 0.392 119 V N 5.111 125.068 119.914 0.071 0.000 2.304 119 V HA 0.355 4.475 4.120 -0.000 0.000 0.278 119 V C -0.595 175.531 176.094 0.053 0.000 1.018 119 V CA -0.636 61.673 62.300 0.015 0.000 0.814 119 V CB 1.544 33.316 31.823 -0.084 0.000 1.021 119 V HN 0.882 nan 8.190 nan 0.000 0.440 120 T N 4.540 119.105 114.554 0.018 0.000 2.767 120 T HA 0.515 4.865 4.350 -0.000 0.000 0.284 120 T C -0.153 174.555 174.700 0.013 0.000 0.973 120 T CA -0.347 61.768 62.100 0.025 0.000 0.996 120 T CB 1.659 70.537 68.868 0.017 0.000 0.927 120 T HN 0.267 nan 8.240 nan 0.000 0.456 121 V N 4.008 123.937 119.914 0.025 0.000 2.370 121 V HA 0.565 4.685 4.120 -0.000 0.000 0.279 121 V C 0.532 176.634 176.094 0.014 0.000 1.029 121 V CA -0.437 61.873 62.300 0.017 0.000 0.870 121 V CB 1.205 33.046 31.823 0.030 0.000 0.984 121 V HN 1.058 nan 8.190 nan 0.000 0.451 122 S N 4.125 119.828 115.700 0.006 0.000 2.753 122 S HA 0.608 5.077 4.470 -0.000 0.000 0.302 122 S C 0.325 174.927 174.600 0.003 0.000 1.104 122 S CA -0.500 57.703 58.200 0.005 0.000 0.968 122 S CB 1.784 64.985 63.200 0.002 0.000 1.278 122 S HN 0.508 nan 8.310 nan 0.000 0.549 123 S N 0.000 115.701 115.700 0.002 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 123 S CB 0.000 63.200 63.200 0.000 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517