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 3nr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLGDQGGQGQ EPPPEPRITL KVGGQPVTFL VDTGAQHSVL TQNPGPLSDK DATA SEQUENCE SAWVQXXXXG KRYRWTTDRK VHLATGKVTH SFLHVPDCPY PLLGRDLLTK DATA SEQUENCE LKAQIHFEGS GAQVVGPMGQ PLQV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.109 62.100 0.016 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 L N 1.682 122.889 121.223 -0.026 0.000 2.399 2 L HA 0.758 5.099 4.340 0.001 0.000 0.265 2 L C 1.346 178.184 176.870 -0.054 0.000 1.089 2 L CA -0.569 54.237 54.840 -0.057 0.000 0.802 2 L CB 0.888 42.897 42.059 -0.083 0.000 1.180 2 L HN 0.874 nan 8.230 nan 0.000 0.454 3 G N -0.555 108.206 108.800 -0.065 0.000 2.630 3 G HA2 0.046 4.007 3.960 0.001 0.000 0.223 3 G HA3 0.046 4.007 3.960 0.001 0.000 0.223 3 G C -0.639 174.225 174.900 -0.060 0.000 1.434 3 G CA -0.389 44.678 45.100 -0.054 0.000 1.057 3 G HN 0.580 nan 8.290 nan 0.000 0.570 4 D N 0.149 120.518 120.400 -0.051 0.000 2.520 4 D HA 0.032 4.672 4.640 0.001 0.000 0.243 4 D C 0.590 176.853 176.300 -0.062 0.000 1.160 4 D CA 0.251 54.221 54.000 -0.050 0.000 0.877 4 D CB 0.820 41.598 40.800 -0.038 0.000 1.150 4 D HN 0.139 nan 8.370 nan 0.000 0.494 5 Q N 2.314 122.071 119.800 -0.071 0.000 2.188 5 Q HA 0.220 4.561 4.340 0.001 0.000 0.212 5 Q C 0.732 176.688 176.000 -0.074 0.000 0.846 5 Q CA -0.348 55.403 55.803 -0.088 0.000 0.989 5 Q CB 0.889 29.556 28.738 -0.119 0.000 1.114 5 Q HN 0.473 nan 8.270 nan 0.000 0.488 6 G N -0.751 108.016 108.800 -0.055 0.000 2.572 6 G HA2 0.390 4.350 3.960 0.001 0.000 0.261 6 G HA3 0.390 4.350 3.960 0.001 0.000 0.261 6 G C 0.765 175.643 174.900 -0.037 0.000 1.197 6 G CA 0.322 45.396 45.100 -0.044 0.000 0.870 6 G HN 0.280 nan 8.290 nan 0.000 0.548 7 G N -0.978 107.805 108.800 -0.029 0.000 2.175 7 G HA2 -0.272 3.688 3.960 0.001 0.000 0.244 7 G HA3 -0.272 3.688 3.960 0.001 0.000 0.244 7 G C 1.094 175.985 174.900 -0.016 0.000 0.982 7 G CA 0.769 45.857 45.100 -0.020 0.000 0.641 7 G HN 0.660 nan 8.290 nan 0.000 0.527 8 Q N -0.047 119.739 119.800 -0.023 0.000 2.234 8 Q HA -0.029 4.311 4.340 0.001 0.000 0.206 8 Q C 2.698 178.698 176.000 -0.000 0.000 0.980 8 Q CA 1.368 57.163 55.803 -0.013 0.000 0.869 8 Q CB -0.305 28.410 28.738 -0.038 0.000 0.912 8 Q HN 0.652 nan 8.270 nan 0.000 0.436 9 G N 0.505 109.300 108.800 -0.009 0.000 2.498 9 G HA2 -0.257 3.703 3.960 0.001 0.000 0.219 9 G HA3 -0.257 3.703 3.960 0.001 0.000 0.219 9 G C 1.128 176.032 174.900 0.006 0.000 1.119 9 G CA 0.323 45.421 45.100 -0.004 0.000 0.766 9 G HN 0.329 nan 8.290 nan 0.000 0.552 10 Q N -0.922 118.883 119.800 0.008 0.000 2.230 10 Q HA 0.057 4.397 4.340 0.001 0.000 0.202 10 Q C 0.735 176.752 176.000 0.028 0.000 0.963 10 Q CA 0.939 56.750 55.803 0.012 0.000 0.866 10 Q CB 0.317 29.058 28.738 0.005 0.000 0.931 10 Q HN 0.358 nan 8.270 nan 0.000 0.452 11 E N 0.250 120.479 120.200 0.049 0.000 3.626 11 E HA 0.164 4.514 4.350 0.001 0.000 0.245 11 E C -2.675 174.029 176.600 0.174 0.000 1.236 11 E CA -2.266 54.197 56.400 0.106 0.000 1.072 11 E CB 0.703 30.454 29.700 0.085 0.000 1.309 11 E HN -0.026 nan 8.360 nan 0.000 0.400 12 P HA 0.221 nan 4.420 nan 0.000 0.276 12 P C -2.478 174.770 177.300 -0.087 0.000 1.230 12 P CA -1.416 61.696 63.100 0.020 0.000 0.776 12 P CB 0.348 32.041 31.700 -0.012 0.000 0.888 13 P HA 0.128 nan 4.420 nan 0.000 0.267 13 P C -2.249 174.827 177.300 -0.375 0.000 1.200 13 P CA -1.070 61.558 63.100 -0.787 0.000 0.772 13 P CB -0.858 30.463 31.700 -0.632 0.000 0.855 14 P HA 0.174 nan 4.420 nan 0.000 0.276 14 P C -0.127 177.108 177.300 -0.109 0.000 1.261 14 P CA -0.256 62.763 63.100 -0.136 0.000 0.800 14 P CB 0.808 32.472 31.700 -0.060 0.000 1.066 15 E N 0.802 120.970 120.200 -0.053 0.000 2.398 15 E HA 0.147 4.498 4.350 0.001 0.000 0.263 15 E C -1.748 174.848 176.600 -0.007 0.000 1.046 15 E CA -1.354 55.017 56.400 -0.049 0.000 0.908 15 E CB -0.352 29.320 29.700 -0.047 0.000 0.963 15 E HN 0.408 nan 8.360 nan 0.000 0.431 16 P HA 0.094 nan 4.420 nan 0.000 0.282 16 P C -0.890 176.376 177.300 -0.057 0.000 1.262 16 P CA 0.058 63.092 63.100 -0.109 0.000 0.773 16 P CB 0.555 32.151 31.700 -0.174 0.000 0.879 17 R N 2.807 123.274 120.500 -0.056 0.000 2.854 17 R HA 0.880 5.220 4.340 0.001 0.000 0.271 17 R C -1.059 175.245 176.300 0.006 0.000 0.994 17 R CA -1.196 54.891 56.100 -0.021 0.000 0.945 17 R CB 2.005 32.273 30.300 -0.054 0.000 1.194 17 R HN 0.435 nan 8.270 nan 0.000 0.476 18 I N 0.746 121.360 120.570 0.073 0.000 2.692 18 I HA 0.283 4.453 4.170 0.001 0.000 0.293 18 I C -1.364 174.846 176.117 0.156 0.000 1.200 18 I CA -0.499 60.853 61.300 0.086 0.000 1.036 18 I CB 2.980 41.024 38.000 0.074 0.000 1.258 18 I HN 0.753 nan 8.210 nan 0.000 0.421 19 T N 7.715 122.326 114.554 0.095 0.000 2.767 19 T HA 0.593 4.943 4.350 0.001 0.000 0.288 19 T C -0.283 174.493 174.700 0.127 0.000 0.963 19 T CA -0.258 61.894 62.100 0.087 0.000 1.019 19 T CB 0.755 69.635 68.868 0.020 0.000 0.923 19 T HN 0.318 nan 8.240 nan 0.000 0.468 20 L N 2.213 123.553 121.223 0.195 0.000 2.309 20 L HA 0.611 4.951 4.340 0.001 0.000 0.261 20 L C -0.044 176.919 176.870 0.155 0.000 1.021 20 L CA -1.263 53.702 54.840 0.208 0.000 0.823 20 L CB 2.294 44.553 42.059 0.332 0.000 1.366 20 L HN 0.410 nan 8.230 nan 0.000 0.423 21 K N 1.050 121.534 120.400 0.140 0.000 2.234 21 K HA 0.595 4.916 4.320 0.001 0.000 0.277 21 K C -1.552 175.150 176.600 0.170 0.000 1.038 21 K CA -0.398 55.930 56.287 0.069 0.000 0.888 21 K CB 1.320 33.778 32.500 -0.070 0.000 1.091 21 K HN 0.336 nan 8.250 nan 0.000 0.467 22 V N 3.628 123.609 119.914 0.111 0.000 2.483 22 V HA 0.386 4.507 4.120 0.001 0.000 0.297 22 V C 0.586 176.721 176.094 0.069 0.000 1.027 22 V CA -0.380 62.003 62.300 0.138 0.000 0.855 22 V CB 1.334 33.194 31.823 0.062 0.000 0.995 22 V HN 1.047 nan 8.190 nan 0.000 0.424 23 G N 3.573 112.448 108.800 0.126 0.000 2.341 23 G HA2 0.051 4.011 3.960 0.001 0.000 0.292 23 G HA3 0.051 4.011 3.960 0.001 0.000 0.292 23 G C 1.224 176.140 174.900 0.027 0.000 1.021 23 G CA 0.965 46.111 45.100 0.077 0.000 0.905 23 G HN 2.344 nan 8.290 nan 0.000 0.508 24 G N -2.452 106.351 108.800 0.004 0.000 2.199 24 G HA2 -0.208 3.753 3.960 0.001 0.000 0.254 24 G HA3 -0.208 3.753 3.960 0.001 0.000 0.254 24 G C 0.220 175.072 174.900 -0.081 0.000 0.982 24 G CA 1.090 46.148 45.100 -0.068 0.000 0.632 24 G HN 1.161 nan 8.290 nan 0.000 0.529 25 Q N 0.529 120.291 119.800 -0.063 0.000 2.345 25 Q HA 0.524 4.865 4.340 0.001 0.000 0.268 25 Q C -2.694 173.264 176.000 -0.070 0.000 1.054 25 Q CA -2.010 53.751 55.803 -0.070 0.000 0.835 25 Q CB 2.653 31.346 28.738 -0.075 0.000 1.339 25 Q HN 0.276 nan 8.270 nan 0.000 0.447 26 P HA 0.216 nan 4.420 nan 0.000 0.280 26 P C -0.700 176.530 177.300 -0.117 0.000 1.244 26 P CA -0.233 62.827 63.100 -0.067 0.000 0.784 26 P CB 0.908 32.574 31.700 -0.057 0.000 0.913 27 V N 3.558 123.378 119.914 -0.156 0.000 2.531 27 V HA 0.311 4.432 4.120 0.001 0.000 0.301 27 V C 0.249 176.118 176.094 -0.375 0.000 1.034 27 V CA -0.371 61.709 62.300 -0.368 0.000 0.865 27 V CB 2.083 33.517 31.823 -0.648 0.000 0.995 27 V HN 0.454 nan 8.190 nan 0.000 0.424 28 T N 5.744 120.095 114.554 -0.338 0.000 2.744 28 T HA 0.623 4.973 4.350 0.001 0.000 0.291 28 T C -0.566 173.973 174.700 -0.268 0.000 0.957 28 T CA 0.104 62.085 62.100 -0.198 0.000 1.002 28 T CB 0.097 68.899 68.868 -0.111 0.000 0.919 28 T HN 0.296 nan 8.240 nan 0.000 0.468 29 F N 2.135 122.083 119.950 -0.003 0.000 2.458 29 F HA 0.554 5.080 4.527 -0.002 0.000 0.330 29 F C 0.155 175.930 175.800 -0.041 0.000 1.082 29 F CA -1.433 56.577 58.000 0.017 0.000 0.995 29 F CB 1.046 40.083 39.000 0.061 0.000 1.170 29 F HN 0.293 nan 8.300 nan 0.000 0.478 30 L N 3.280 124.598 121.223 0.158 0.000 2.331 30 L HA 0.455 4.795 4.340 0.001 0.000 0.278 30 L C -0.679 176.266 176.870 0.124 0.000 1.106 30 L CA -0.288 54.572 54.840 0.034 0.000 0.824 30 L CB 0.763 42.792 42.059 -0.050 0.000 1.142 30 L HN 0.348 nan 8.230 nan 0.000 0.443 31 V N 4.864 124.820 119.914 0.069 0.000 2.389 31 V HA 0.254 4.374 4.120 0.001 0.000 0.264 31 V C -0.269 175.866 176.094 0.068 0.000 1.049 31 V CA -0.335 61.996 62.300 0.051 0.000 0.932 31 V CB 0.642 32.474 31.823 0.015 0.000 1.011 31 V HN 0.747 nan 8.190 nan 0.000 0.475 32 D N 3.616 124.060 120.400 0.073 0.000 2.446 32 D HA 0.208 4.849 4.640 0.001 0.000 0.251 32 D C 1.263 177.597 176.300 0.057 0.000 1.137 32 D CA -0.151 53.898 54.000 0.082 0.000 0.890 32 D CB 1.818 42.682 40.800 0.107 0.000 1.071 32 D HN 0.611 nan 8.370 nan 0.000 0.528 33 T N -0.282 114.306 114.554 0.057 0.000 3.035 33 T HA 0.016 4.366 4.350 0.001 0.000 0.268 33 T C 1.796 176.511 174.700 0.025 0.000 1.109 33 T CA 0.683 62.805 62.100 0.038 0.000 1.119 33 T CB 0.018 68.914 68.868 0.047 0.000 0.900 33 T HN 0.300 nan 8.240 nan 0.000 0.503 34 G N 0.857 109.676 108.800 0.033 0.000 2.744 34 G HA2 0.429 4.390 3.960 0.001 0.000 0.211 34 G HA3 0.429 4.390 3.960 0.001 0.000 0.211 34 G C 0.482 175.389 174.900 0.012 0.000 1.143 34 G CA 0.084 45.197 45.100 0.022 0.000 0.788 34 G HN 0.834 nan 8.290 nan 0.000 0.534 35 A N -0.109 122.720 122.820 0.015 0.000 2.271 35 A HA 0.560 4.881 4.320 0.001 0.000 0.317 35 A C 0.959 178.518 177.584 -0.042 0.000 1.245 35 A CA -0.394 51.645 52.037 0.003 0.000 0.857 35 A CB 1.207 20.233 19.000 0.044 0.000 1.175 35 A HN 0.222 nan 8.150 nan 0.000 0.512 36 Q N 1.128 120.853 119.800 -0.126 0.000 2.084 36 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 36 Q C -0.157 175.646 176.000 -0.328 0.000 0.978 36 Q CA 1.376 57.003 55.803 -0.294 0.000 0.844 36 Q CB -0.023 28.411 28.738 -0.507 0.000 0.898 36 Q HN 0.841 nan 8.270 nan 0.000 0.426 37 H N -0.761 118.378 119.070 0.116 0.000 2.622 37 H HA 0.355 4.912 4.556 0.000 0.000 0.363 37 H C -0.711 174.701 175.328 0.140 0.000 1.151 37 H CA -0.672 55.485 56.048 0.181 0.000 1.184 37 H CB 1.949 31.829 29.762 0.198 0.000 1.643 37 H HN 0.033 nan 8.280 nan 0.000 0.531 38 S N 0.847 116.735 115.700 0.314 0.000 2.601 38 S HA 0.398 4.868 4.470 0.001 0.000 0.271 38 S C 0.110 174.964 174.600 0.423 0.000 1.305 38 S CA -0.643 57.727 58.200 0.283 0.000 1.022 38 S CB 0.995 64.261 63.200 0.111 0.000 0.940 38 S HN 0.277 nan 8.310 nan 0.000 0.525 39 V N 2.944 123.167 119.914 0.515 0.000 2.760 39 V HA 0.451 4.571 4.120 0.001 0.000 0.309 39 V C -0.750 175.600 176.094 0.427 0.000 1.077 39 V CA -0.645 61.872 62.300 0.362 0.000 0.910 39 V CB 1.721 33.634 31.823 0.151 0.000 1.008 39 V HN 0.692 nan 8.190 nan 0.000 0.424 40 L N 3.373 124.762 121.223 0.278 0.000 2.325 40 L HA 0.511 4.852 4.340 0.001 0.000 0.278 40 L C 1.276 178.232 176.870 0.142 0.000 1.023 40 L CA -0.336 54.572 54.840 0.113 0.000 0.811 40 L CB 2.272 44.324 42.059 -0.012 0.000 1.249 40 L HN 0.884 nan 8.230 nan 0.000 0.431 41 T N -1.795 112.799 114.554 0.066 0.000 3.037 41 T HA 0.096 4.446 4.350 0.001 0.000 0.252 41 T C 0.280 175.071 174.700 0.151 0.000 1.073 41 T CA -0.023 62.114 62.100 0.062 0.000 1.091 41 T CB 0.159 69.018 68.868 -0.015 0.000 0.935 41 T HN 0.662 nan 8.240 nan 0.000 0.488 42 Q N 0.248 120.100 119.800 0.087 0.000 2.418 42 Q HA 0.443 4.784 4.340 0.001 0.000 0.282 42 Q C -1.357 174.589 176.000 -0.089 0.000 1.044 42 Q CA -1.146 54.690 55.803 0.054 0.000 0.813 42 Q CB 0.846 29.593 28.738 0.016 0.000 1.428 42 Q HN -0.045 nan 8.270 nan 0.000 0.402 43 N N 1.401 120.024 118.700 -0.128 0.000 2.669 43 N HA -0.139 4.601 4.740 0.001 0.000 0.266 43 N C -2.026 173.372 175.510 -0.186 0.000 1.024 43 N CA 0.998 53.959 53.050 -0.148 0.000 0.766 43 N CB -0.543 37.892 38.487 -0.086 0.000 0.898 43 N HN 0.648 nan 8.380 nan 0.000 0.548 44 P HA 0.089 nan 4.420 nan 0.000 0.255 44 P C 1.072 178.298 177.300 -0.123 0.000 1.248 44 P CA 1.230 64.191 63.100 -0.231 0.000 0.807 44 P CB 0.566 32.055 31.700 -0.351 0.000 1.150 45 G N 1.432 110.168 108.800 -0.106 0.000 2.660 45 G HA2 -0.137 3.824 3.960 0.001 0.000 0.215 45 G HA3 -0.137 3.824 3.960 0.001 0.000 0.215 45 G C -2.836 172.049 174.900 -0.026 0.000 1.345 45 G CA -0.674 44.399 45.100 -0.045 0.000 0.877 45 G HN 0.102 nan 8.290 nan 0.000 0.549 46 P HA 0.478 nan 4.420 nan 0.000 0.271 46 P C -0.120 177.209 177.300 0.049 0.000 1.218 46 P CA -0.013 63.102 63.100 0.024 0.000 0.780 46 P CB 0.590 32.307 31.700 0.029 0.000 0.901 47 L N 1.484 122.743 121.223 0.061 0.000 2.325 47 L HA 0.356 4.696 4.340 0.001 0.000 0.278 47 L C 1.374 178.306 176.870 0.103 0.000 1.023 47 L CA -0.719 54.180 54.840 0.099 0.000 0.811 47 L CB 1.594 43.718 42.059 0.107 0.000 1.249 47 L HN 0.451 nan 8.230 nan 0.000 0.431 48 S N -0.247 115.536 115.700 0.138 0.000 2.640 48 S HA 0.126 4.597 4.470 0.001 0.000 0.262 48 S C 0.340 175.010 174.600 0.117 0.000 1.232 48 S CA -0.397 57.873 58.200 0.117 0.000 0.988 48 S CB 0.887 64.160 63.200 0.122 0.000 1.034 48 S HN 0.633 nan 8.310 nan 0.000 0.569 49 D N 0.003 120.461 120.400 0.097 0.000 2.350 49 D HA 0.220 4.861 4.640 0.001 0.000 0.213 49 D C 0.034 176.403 176.300 0.114 0.000 1.031 49 D CA 0.362 54.415 54.000 0.088 0.000 0.861 49 D CB 0.074 40.910 40.800 0.060 0.000 0.926 49 D HN 0.443 nan 8.370 nan 0.000 0.520 50 K N 0.356 120.851 120.400 0.160 0.000 2.185 50 K HA 0.418 4.738 4.320 0.001 0.000 0.271 50 K C 0.252 177.056 176.600 0.342 0.000 1.013 50 K CA -0.229 56.197 56.287 0.231 0.000 0.943 50 K CB 1.534 34.164 32.500 0.216 0.000 0.998 50 K HN -0.030 nan 8.250 nan 0.000 0.468 51 S N -0.389 115.493 115.700 0.302 0.000 2.607 51 S HA 0.803 5.273 4.470 0.001 0.000 0.273 51 S C -1.389 173.305 174.600 0.157 0.000 1.148 51 S CA -1.052 57.236 58.200 0.147 0.000 0.833 51 S CB 2.027 65.279 63.200 0.087 0.000 1.130 51 S HN 0.674 nan 8.310 nan 0.000 0.470 52 A N 1.052 123.873 122.820 0.002 0.000 2.498 52 A HA 0.693 5.013 4.320 0.001 0.000 0.298 52 A C -1.311 176.362 177.584 0.147 0.000 1.075 52 A CA -0.731 51.361 52.037 0.091 0.000 0.714 52 A CB 1.136 20.078 19.000 -0.098 0.000 1.299 52 A HN 1.030 nan 8.150 nan 0.000 0.407 53 W N 3.221 124.546 121.300 0.043 0.000 2.322 53 W HA 0.537 5.197 4.660 0.001 0.000 0.307 53 W C -1.921 174.652 176.519 0.091 0.000 1.220 53 W CA -0.142 57.228 57.345 0.043 0.000 1.210 53 W CB 1.130 30.617 29.460 0.045 0.000 1.223 53 W HN 0.417 nan 8.180 nan 0.000 0.511 54 V N 7.387 126.855 119.914 -0.743 0.000 2.407 54 V HA 0.111 4.231 4.120 0.001 0.000 0.291 54 V C 0.466 176.107 176.094 -0.754 0.000 1.018 54 V CA -0.707 61.313 62.300 -0.465 0.000 0.842 54 V CB 1.174 32.927 31.823 -0.116 0.000 0.996 54 V HN 0.593 nan 8.190 nan 0.000 0.426 61 K N -1.074 118.829 120.400 -0.827 0.000 2.454 61 K HA 0.774 5.095 4.320 0.001 0.000 0.279 61 K C -0.898 175.332 176.600 -0.617 0.000 1.020 61 K CA -1.206 54.728 56.287 -0.588 0.000 0.850 61 K CB 1.587 33.882 32.500 -0.342 0.000 1.529 61 K HN 0.592 nan 8.250 nan 0.000 0.390 62 R N 0.550 120.787 120.500 -0.439 0.000 2.460 62 R HA 0.432 4.772 4.340 0.001 0.000 0.303 62 R C -1.573 174.341 176.300 -0.643 0.000 0.968 62 R CA -0.393 55.539 56.100 -0.279 0.000 0.889 62 R CB 0.813 31.113 30.300 -0.001 0.000 1.123 62 R HN 0.626 nan 8.270 nan 0.000 0.455 63 Y N 1.320 121.550 120.300 -0.117 0.000 2.576 63 Y HA 0.460 5.010 4.550 0.001 0.000 0.346 63 Y C -0.032 175.764 175.900 -0.174 0.000 1.018 63 Y CA -1.022 56.983 58.100 -0.159 0.000 1.050 63 Y CB 1.809 40.127 38.460 -0.237 0.000 1.280 63 Y HN 0.386 nan 8.280 nan 0.000 0.474 64 R N 0.616 121.148 120.500 0.054 0.000 2.404 64 R HA 0.265 4.606 4.340 0.001 0.000 0.291 64 R C -1.381 174.917 176.300 -0.005 0.000 1.025 64 R CA -0.618 55.508 56.100 0.043 0.000 0.991 64 R CB 0.919 31.293 30.300 0.122 0.000 1.053 64 R HN 0.639 nan 8.270 nan 0.000 0.479 65 W N 1.588 122.940 121.300 0.087 0.000 2.218 65 W HA 0.073 4.733 4.660 -0.000 0.000 0.326 65 W C 0.980 177.550 176.519 0.085 0.000 1.276 65 W CA -0.231 57.155 57.345 0.068 0.000 1.210 65 W CB 0.746 30.209 29.460 0.005 0.000 1.143 65 W HN 0.531 nan 8.180 nan 0.000 0.563 66 T N -0.879 113.911 114.554 0.394 0.000 2.813 66 T HA 0.248 4.599 4.350 0.001 0.000 0.297 66 T C 0.805 175.636 174.700 0.218 0.000 1.036 66 T CA -0.498 61.761 62.100 0.265 0.000 1.044 66 T CB 0.581 69.610 68.868 0.269 0.000 0.993 66 T HN 0.512 nan 8.240 nan 0.000 0.535 67 T N -0.053 114.586 114.554 0.142 0.000 2.640 67 T HA 0.130 4.480 4.350 0.001 0.000 0.316 67 T C -0.067 174.695 174.700 0.103 0.000 1.036 67 T CA -0.702 61.455 62.100 0.095 0.000 1.009 67 T CB -0.199 68.710 68.868 0.068 0.000 1.017 67 T HN 0.649 nan 8.240 nan 0.000 0.530 68 D N 1.391 121.827 120.400 0.061 0.000 2.488 68 D HA 0.201 4.841 4.640 0.001 0.000 0.238 68 D C 0.313 176.690 176.300 0.129 0.000 1.138 68 D CA 0.306 54.348 54.000 0.070 0.000 0.873 68 D CB 0.346 41.164 40.800 0.031 0.000 1.183 68 D HN 0.317 nan 8.370 nan 0.000 0.458 69 R N 1.960 122.582 120.500 0.204 0.000 2.670 69 R HA 0.323 4.663 4.340 0.001 0.000 0.289 69 R C -0.048 176.388 176.300 0.226 0.000 0.965 69 R CA -0.844 55.394 56.100 0.231 0.000 0.899 69 R CB 1.489 31.990 30.300 0.334 0.000 1.173 69 R HN 0.243 nan 8.270 nan 0.000 0.456 70 K N 1.027 121.533 120.400 0.177 0.000 2.368 70 K HA 0.240 4.560 4.320 0.001 0.000 0.282 70 K C -0.373 176.361 176.600 0.222 0.000 1.035 70 K CA -0.056 56.319 56.287 0.146 0.000 0.973 70 K CB 0.862 33.430 32.500 0.115 0.000 0.957 70 K HN 0.165 nan 8.250 nan 0.000 0.474 71 V N 4.496 124.512 119.914 0.170 0.000 2.349 71 V HA 0.117 4.238 4.120 0.001 0.000 0.284 71 V C -0.900 175.266 176.094 0.120 0.000 1.014 71 V CA -0.958 61.480 62.300 0.231 0.000 0.826 71 V CB 0.788 32.758 31.823 0.246 0.000 1.009 71 V HN 0.701 nan 8.190 nan 0.000 0.431 72 H N 4.873 124.001 119.070 0.096 0.000 2.723 72 H HA 0.589 5.144 4.556 -0.001 0.000 0.294 72 H C -0.167 175.197 175.328 0.061 0.000 1.079 72 H CA -0.008 56.078 56.048 0.065 0.000 1.411 72 H CB 0.641 30.434 29.762 0.052 0.000 1.439 72 H HN 0.503 nan 8.280 nan 0.000 0.474 73 L N 1.312 122.605 121.223 0.115 0.000 2.332 73 L HA 0.428 4.769 4.340 0.001 0.000 0.269 73 L C 1.622 178.531 176.870 0.066 0.000 1.016 73 L CA -0.804 54.082 54.840 0.076 0.000 0.809 73 L CB 1.058 43.135 42.059 0.031 0.000 1.280 73 L HN 0.665 nan 8.230 nan 0.000 0.447 74 A N 0.440 123.287 122.820 0.044 0.000 1.915 74 A HA -0.170 4.150 4.320 0.001 0.000 0.220 74 A C 1.162 178.762 177.584 0.027 0.000 1.198 74 A CA 2.451 54.507 52.037 0.032 0.000 0.647 74 A CB -0.896 18.111 19.000 0.013 0.000 0.825 74 A HN 0.796 nan 8.150 nan 0.000 0.456 75 T N -3.668 110.896 114.554 0.016 0.000 3.732 75 T HA 0.588 4.938 4.350 0.001 0.000 0.234 75 T C -0.082 174.618 174.700 0.000 0.000 1.146 75 T CA 0.235 62.341 62.100 0.009 0.000 1.454 75 T CB 0.184 69.054 68.868 0.002 0.000 0.910 75 T HN 1.596 nan 8.240 nan 0.000 0.640 76 G N 0.810 109.609 108.800 -0.001 0.000 2.324 76 G HA2 0.486 4.447 3.960 0.001 0.000 0.293 76 G HA3 0.486 4.447 3.960 0.001 0.000 0.293 76 G C -2.299 172.575 174.900 -0.044 0.000 1.297 76 G CA -1.059 44.029 45.100 -0.020 0.000 0.853 76 G HN 0.354 nan 8.290 nan 0.000 0.535 77 K N -1.026 119.330 120.400 -0.075 0.000 2.426 77 K HA 0.763 5.083 4.320 0.001 0.000 0.251 77 K C -1.147 175.412 176.600 -0.068 0.000 0.941 77 K CA -0.817 55.395 56.287 -0.124 0.000 0.808 77 K CB 2.968 35.326 32.500 -0.236 0.000 1.265 77 K HN 0.599 nan 8.250 nan 0.000 0.432 78 V N 1.007 120.897 119.914 -0.039 0.000 3.102 78 V HA 0.558 4.679 4.120 0.001 0.000 0.312 78 V C -1.197 174.918 176.094 0.035 0.000 1.135 78 V CA -0.341 61.956 62.300 -0.006 0.000 1.022 78 V CB 2.561 34.378 31.823 -0.010 0.000 1.056 78 V HN 0.808 nan 8.190 nan 0.000 0.436 79 T N 3.221 117.805 114.554 0.050 0.000 2.824 79 T HA 0.647 4.998 4.350 0.001 0.000 0.280 79 T C -1.391 173.389 174.700 0.134 0.000 0.995 79 T CA 0.009 62.160 62.100 0.085 0.000 1.009 79 T CB 0.669 69.563 68.868 0.043 0.000 0.955 79 T HN 0.856 nan 8.240 nan 0.000 0.452 80 H N 0.771 119.864 119.070 0.039 0.000 3.046 80 H HA 0.545 5.102 4.556 0.000 0.000 0.363 80 H C -0.846 174.475 175.328 -0.012 0.000 1.203 80 H CA -0.627 55.371 56.048 -0.082 0.000 1.169 80 H CB 1.513 31.119 29.762 -0.261 0.000 1.851 80 H HN 0.630 nan 8.280 nan 0.000 0.546 81 S N 3.325 118.630 115.700 -0.658 0.000 2.501 81 S HA 0.683 5.153 4.470 0.001 0.000 0.301 81 S C -1.103 173.379 174.600 -0.198 0.000 1.096 81 S CA -0.659 57.414 58.200 -0.212 0.000 1.063 81 S CB 0.846 63.978 63.200 -0.113 0.000 1.042 81 S HN 0.332 nan 8.310 nan 0.000 0.494 82 F N 0.949 121.067 119.950 0.279 0.000 2.538 82 F HA 0.517 5.044 4.527 -0.000 0.000 0.325 82 F C 0.163 176.120 175.800 0.261 0.000 1.066 82 F CA -1.180 57.028 58.000 0.347 0.000 0.946 82 F CB 1.434 40.602 39.000 0.281 0.000 1.199 82 F HN 0.408 nan 8.300 nan 0.000 0.473 83 L N 2.174 123.461 121.223 0.107 0.000 2.380 83 L HA 0.173 4.513 4.340 0.001 0.000 0.273 83 L C 0.163 177.056 176.870 0.037 0.000 1.138 83 L CA -0.278 54.410 54.840 -0.254 0.000 0.832 83 L CB 0.561 42.285 42.059 -0.559 0.000 1.124 83 L HN 0.618 nan 8.230 nan 0.000 0.454 84 H N 3.883 122.915 119.070 -0.064 0.000 2.761 84 H HA 0.313 4.870 4.556 0.001 0.000 0.284 84 H C -1.266 173.979 175.328 -0.139 0.000 1.105 84 H CA -0.696 55.330 56.048 -0.037 0.000 1.352 84 H CB 0.832 30.607 29.762 0.023 0.000 1.423 84 H HN 0.270 nan 8.280 nan 0.000 0.464 85 V N 9.264 128.927 119.914 -0.419 0.000 2.289 85 V HA 0.143 4.263 4.120 0.001 0.000 0.272 85 V C -1.678 174.096 176.094 -0.532 0.000 1.026 85 V CA -1.253 60.577 62.300 -0.784 0.000 0.807 85 V CB 1.120 32.447 31.823 -0.826 0.000 1.044 85 V HN 0.769 nan 8.190 nan 0.000 0.443 86 P HA -0.079 nan 4.420 nan 0.000 0.219 86 P C 0.555 177.741 177.300 -0.189 0.000 1.150 86 P CA 1.000 63.943 63.100 -0.261 0.000 0.814 86 P CB 0.335 31.925 31.700 -0.183 0.000 0.787 87 D N -0.526 119.753 120.400 -0.201 0.000 2.494 87 D HA 0.020 4.660 4.640 0.001 0.000 0.249 87 D C 0.178 176.362 176.300 -0.192 0.000 1.223 87 D CA 0.281 54.196 54.000 -0.141 0.000 0.865 87 D CB -0.649 40.126 40.800 -0.042 0.000 0.974 87 D HN 0.127 nan 8.370 nan 0.000 0.491 88 C N 1.381 120.546 119.300 -0.225 0.000 2.507 88 C HA 0.367 4.828 4.460 0.001 0.000 0.319 88 C C -1.220 173.605 174.990 -0.275 0.000 1.208 88 C CA -2.031 56.843 59.018 -0.239 0.000 1.619 88 C CB 1.741 29.347 27.740 -0.224 0.000 2.230 88 C HN 0.119 nan 8.230 nan 0.000 0.492 89 P HA 0.050 nan 4.420 nan 0.000 0.222 89 P C -0.641 176.325 177.300 -0.557 0.000 1.153 89 P CA 1.337 64.107 63.100 -0.550 0.000 0.798 89 P CB 0.059 31.291 31.700 -0.780 0.000 0.796 90 Y N -3.971 116.314 120.300 -0.024 0.000 2.638 90 Y HA 0.683 5.234 4.550 0.001 0.000 0.335 90 Y C -3.028 172.873 175.900 0.000 0.000 1.155 90 Y CA -3.683 54.402 58.100 -0.026 0.000 1.046 90 Y CB -0.283 38.164 38.460 -0.022 0.000 1.303 90 Y HN -0.377 nan 8.280 nan 0.000 0.460 91 P HA 0.142 nan 4.420 nan 0.000 0.266 91 P C -0.965 176.600 177.300 0.442 0.000 1.195 91 P CA 0.323 63.527 63.100 0.174 0.000 0.768 91 P CB 0.583 32.105 31.700 -0.297 0.000 0.838 92 L N 3.134 124.682 121.223 0.542 0.000 2.362 92 L HA 0.491 4.832 4.340 0.001 0.000 0.275 92 L C -0.014 177.079 176.870 0.370 0.000 0.998 92 L CA -0.858 54.243 54.840 0.436 0.000 0.820 92 L CB 1.805 44.021 42.059 0.261 0.000 1.270 92 L HN 0.249 nan 8.230 nan 0.000 0.415 93 L N 2.651 123.953 121.223 0.132 0.000 2.262 93 L HA 0.621 4.962 4.340 0.001 0.000 0.288 93 L C 0.442 177.292 176.870 -0.034 0.000 1.035 93 L CA -0.037 54.713 54.840 -0.150 0.000 0.820 93 L CB 0.933 42.798 42.059 -0.324 0.000 1.204 93 L HN 0.736 nan 8.230 nan 0.000 0.424 94 G N 3.210 112.001 108.800 -0.014 0.000 2.671 94 G HA2 0.309 4.269 3.960 0.001 0.000 0.275 94 G HA3 0.309 4.269 3.960 0.001 0.000 0.275 94 G C 0.517 175.399 174.900 -0.031 0.000 1.368 94 G CA -0.557 44.549 45.100 0.010 0.000 1.044 94 G HN 0.671 nan 8.290 nan 0.000 0.543 95 R N -0.171 120.315 120.500 -0.023 0.000 2.115 95 R HA -0.074 4.266 4.340 0.001 0.000 0.230 95 R C 2.197 178.477 176.300 -0.033 0.000 1.111 95 R CA 1.566 57.648 56.100 -0.031 0.000 0.976 95 R CB -0.184 30.098 30.300 -0.030 0.000 0.870 95 R HN 0.701 nan 8.270 nan 0.000 0.445 96 D N 1.088 121.488 120.400 -0.000 0.000 2.104 96 D HA -0.225 4.416 4.640 0.001 0.000 0.194 96 D C 1.851 178.097 176.300 -0.091 0.000 0.994 96 D CA 1.267 55.294 54.000 0.046 0.000 0.830 96 D CB -0.551 40.392 40.800 0.238 0.000 0.959 96 D HN 0.231 nan 8.370 nan 0.000 0.452 97 L N -0.572 120.499 121.223 -0.254 0.000 2.162 97 L HA 0.057 4.398 4.340 0.001 0.000 0.205 97 L C 2.664 179.395 176.870 -0.232 0.000 1.086 97 L CA 0.283 54.861 54.840 -0.436 0.000 0.778 97 L CB -0.104 41.604 42.059 -0.585 0.000 0.928 97 L HN 0.014 nan 8.230 nan 0.000 0.446 98 L N -0.535 120.598 121.223 -0.150 0.000 2.042 98 L HA -0.235 4.106 4.340 0.001 0.000 0.210 98 L C 2.709 179.538 176.870 -0.068 0.000 1.076 98 L CA 2.022 56.807 54.840 -0.091 0.000 0.749 98 L CB -0.970 41.058 42.059 -0.052 0.000 0.893 98 L HN 0.437 nan 8.230 nan 0.000 0.432 99 T N -2.778 111.740 114.554 -0.060 0.000 2.857 99 T HA -0.201 4.149 4.350 0.001 0.000 0.266 99 T C 1.852 176.525 174.700 -0.045 0.000 1.048 99 T CA 1.028 63.105 62.100 -0.039 0.000 1.139 99 T CB -0.181 68.673 68.868 -0.023 0.000 0.874 99 T HN 0.219 nan 8.240 nan 0.000 0.455 100 K N 1.046 121.405 120.400 -0.067 0.000 2.057 100 K HA 0.039 4.359 4.320 0.001 0.000 0.207 100 K C 2.144 178.705 176.600 -0.065 0.000 1.049 100 K CA 1.201 57.448 56.287 -0.066 0.000 0.931 100 K CB -0.343 32.097 32.500 -0.100 0.000 0.714 100 K HN 0.394 nan 8.250 nan 0.000 0.440 101 L N 0.759 121.932 121.223 -0.082 0.000 2.492 101 L HA 0.034 4.374 4.340 0.001 0.000 0.223 101 L C 0.132 176.977 176.870 -0.041 0.000 1.132 101 L CA 0.127 54.928 54.840 -0.065 0.000 0.850 101 L CB -0.046 41.965 42.059 -0.081 0.000 0.966 101 L HN 0.166 nan 8.230 nan 0.000 0.454 102 K N -0.325 120.054 120.400 -0.035 0.000 3.077 102 K HA -0.182 4.139 4.320 0.001 0.000 0.264 102 K C 0.293 176.888 176.600 -0.008 0.000 1.008 102 K CA 0.758 57.035 56.287 -0.017 0.000 0.740 102 K CB -2.081 30.412 32.500 -0.011 0.000 1.273 102 K HN 0.337 nan 8.250 nan 0.000 0.477 103 A N 0.991 123.802 122.820 -0.016 0.000 2.386 103 A HA 0.326 4.647 4.320 0.001 0.000 0.248 103 A C 0.387 177.988 177.584 0.028 0.000 1.082 103 A CA 0.002 52.034 52.037 -0.008 0.000 0.789 103 A CB 0.399 19.381 19.000 -0.029 0.000 1.025 103 A HN 0.338 nan 8.150 nan 0.000 0.490 104 Q N 0.080 119.914 119.800 0.058 0.000 2.365 104 Q HA 0.623 4.963 4.340 0.001 0.000 0.269 104 Q C -1.420 174.695 176.000 0.192 0.000 1.061 104 Q CA -0.320 55.574 55.803 0.152 0.000 0.816 104 Q CB 2.403 31.318 28.738 0.295 0.000 1.325 104 Q HN 0.668 nan 8.270 nan 0.000 0.446 105 I N 2.039 122.741 120.570 0.220 0.000 2.389 105 I HA 0.328 4.498 4.170 0.001 0.000 0.288 105 I C -0.500 175.751 176.117 0.222 0.000 0.999 105 I CA -0.554 60.837 61.300 0.152 0.000 1.129 105 I CB 1.074 39.121 38.000 0.078 0.000 1.288 105 I HN 0.460 nan 8.210 nan 0.000 0.444 106 H N 6.186 125.173 119.070 -0.139 0.000 2.511 106 H HA 0.396 4.953 4.556 0.002 0.000 0.328 106 H C -1.081 174.116 175.328 -0.219 0.000 1.044 106 H CA -0.671 55.335 56.048 -0.071 0.000 1.212 106 H CB 1.732 31.468 29.762 -0.044 0.000 1.428 106 H HN 0.356 nan 8.280 nan 0.000 0.483 107 F N 1.464 121.452 119.950 0.064 0.000 2.385 107 F HA 0.135 4.664 4.527 0.003 0.000 0.336 107 F C 1.254 177.076 175.800 0.037 0.000 1.100 107 F CA -0.160 57.863 58.000 0.039 0.000 1.116 107 F CB 1.345 40.352 39.000 0.012 0.000 1.166 107 F HN 0.597 nan 8.300 nan 0.000 0.511 108 E N 0.860 121.153 120.200 0.155 0.000 2.641 108 E HA 0.280 4.630 4.350 0.001 0.000 0.224 108 E C 1.440 178.092 176.600 0.086 0.000 0.951 108 E CA 0.375 56.832 56.400 0.096 0.000 1.102 108 E CB 1.191 30.917 29.700 0.043 0.000 1.091 108 E HN 0.959 nan 8.360 nan 0.000 0.507 109 G N 2.128 110.995 108.800 0.111 0.000 3.757 109 G HA2 -0.323 3.637 3.960 0.001 0.000 0.215 109 G HA3 -0.323 3.637 3.960 0.001 0.000 0.215 109 G C 0.741 175.679 174.900 0.063 0.000 1.411 109 G CA 0.180 45.327 45.100 0.078 0.000 0.896 109 G HN 0.214 nan 8.290 nan 0.000 0.581 110 S N 2.808 118.535 115.700 0.045 0.000 4.120 110 S HA 0.501 4.972 4.470 0.001 0.000 0.215 110 S C 1.159 175.772 174.600 0.021 0.000 1.347 110 S CA 1.188 59.405 58.200 0.028 0.000 0.889 110 S CB -0.394 62.816 63.200 0.016 0.000 1.585 110 S HN 2.192 nan 8.310 nan 0.000 0.447 111 G N 1.964 110.786 108.800 0.037 0.000 2.569 111 G HA2 0.069 4.029 3.960 0.001 0.000 0.259 111 G HA3 0.069 4.029 3.960 0.001 0.000 0.259 111 G C -0.288 174.565 174.900 -0.080 0.000 1.263 111 G CA -0.403 44.698 45.100 0.001 0.000 0.928 111 G HN 1.301 nan 8.290 nan 0.000 0.572 112 A N -1.117 121.590 122.820 -0.189 0.000 2.515 112 A HA 0.825 5.146 4.320 0.001 0.000 0.298 112 A C -0.477 176.960 177.584 -0.245 0.000 1.059 112 A CA 0.262 52.060 52.037 -0.398 0.000 0.698 112 A CB 2.101 20.637 19.000 -0.773 0.000 1.289 112 A HN 1.087 nan 8.150 nan 0.000 0.404 113 Q N 0.255 119.928 119.800 -0.212 0.000 2.312 113 Q HA 0.642 4.982 4.340 0.001 0.000 0.263 113 Q C -1.408 174.502 176.000 -0.151 0.000 0.995 113 Q CA -0.369 55.343 55.803 -0.152 0.000 0.853 113 Q CB 2.128 30.781 28.738 -0.142 0.000 1.300 113 Q HN 0.568 nan 8.270 nan 0.000 0.448 114 V N 4.619 124.459 119.914 -0.123 0.000 2.350 114 V HA 0.595 4.715 4.120 0.001 0.000 0.285 114 V C -0.414 175.622 176.094 -0.097 0.000 1.014 114 V CA -0.614 61.632 62.300 -0.091 0.000 0.831 114 V CB 1.032 32.817 31.823 -0.063 0.000 1.000 114 V HN 0.644 nan 8.190 nan 0.000 0.433 115 V N 2.322 122.167 119.914 -0.115 0.000 3.126 115 V HA 1.054 5.174 4.120 0.001 0.000 0.314 115 V C 0.480 176.533 176.094 -0.069 0.000 1.138 115 V CA -0.346 61.883 62.300 -0.119 0.000 1.034 115 V CB 1.742 33.440 31.823 -0.208 0.000 1.075 115 V HN 0.784 nan 8.190 nan 0.000 0.442 116 G N -0.212 108.555 108.800 -0.056 0.000 2.557 116 G HA2 0.568 4.528 3.960 0.001 0.000 0.292 116 G HA3 0.568 4.528 3.960 0.001 0.000 0.292 116 G C -1.583 173.305 174.900 -0.020 0.000 1.237 116 G CA -0.973 44.108 45.100 -0.033 0.000 0.978 116 G HN 0.684 nan 8.290 nan 0.000 0.498 117 P HA -0.055 nan 4.420 nan 0.000 0.228 117 P C 1.082 178.385 177.300 0.005 0.000 1.151 117 P CA 1.240 64.343 63.100 0.005 0.000 0.770 117 P CB 0.144 31.844 31.700 0.001 0.000 0.786 118 M N -2.740 116.856 119.600 -0.007 0.000 2.484 118 M HA 0.427 4.907 4.480 0.001 0.000 0.307 118 M C 1.012 177.300 176.300 -0.021 0.000 1.149 118 M CA 0.364 55.659 55.300 -0.008 0.000 0.972 118 M CB -0.159 32.435 32.600 -0.009 0.000 1.400 118 M HN 0.068 nan 8.290 nan 0.000 0.508 119 G N 1.617 110.393 108.800 -0.039 0.000 2.143 119 G HA2 -0.235 3.725 3.960 0.001 0.000 0.249 119 G HA3 -0.235 3.725 3.960 0.001 0.000 0.249 119 G C -0.296 174.558 174.900 -0.076 0.000 0.981 119 G CA 0.064 45.116 45.100 -0.079 0.000 0.665 119 G HN 0.557 nan 8.290 nan 0.000 0.528 120 Q N 0.597 120.364 119.800 -0.054 0.000 2.288 120 Q HA 0.545 4.885 4.340 0.001 0.000 0.254 120 Q C -2.353 173.615 176.000 -0.052 0.000 0.932 120 Q CA -1.992 53.785 55.803 -0.044 0.000 0.902 120 Q CB 0.452 29.173 28.738 -0.028 0.000 1.203 120 Q HN 0.197 nan 8.270 nan 0.000 0.415 121 P HA -0.121 nan 4.420 nan 0.000 0.261 121 P C -0.301 176.983 177.300 -0.026 0.000 1.173 121 P CA 0.675 63.751 63.100 -0.040 0.000 0.760 121 P CB 0.463 32.147 31.700 -0.028 0.000 0.783 122 L N 1.462 122.670 121.223 -0.025 0.000 2.357 122 L HA 0.084 4.424 4.340 0.001 0.000 0.211 122 L C 1.498 178.376 176.870 0.014 0.000 1.075 122 L CA 0.325 55.161 54.840 -0.008 0.000 0.830 122 L CB -0.210 41.839 42.059 -0.017 0.000 0.996 122 L HN 0.440 nan 8.230 nan 0.000 0.467 123 Q N 2.172 121.978 119.800 0.010 0.000 2.337 123 Q HA 0.199 4.539 4.340 0.001 0.000 0.270 123 Q C -0.263 175.753 176.000 0.028 0.000 1.002 123 Q CA -0.194 55.625 55.803 0.027 0.000 0.888 123 Q CB 1.529 30.275 28.738 0.012 0.000 1.222 123 Q HN 0.135 nan 8.270 nan 0.000 0.400 124 V N 0.000 119.940 119.914 0.043 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.320 62.300 0.034 0.000 1.235 124 V CB 0.000 31.849 31.823 0.044 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556