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 2hza_1_A DATA FIRST_RESID 2 DATA SEQUENCE QRVTITLDDD LLETLDSLSQ RRGYNNRSEA IRDILRSALA QEATQQHGTQ DATA SEQUENCE GFAVLSYVYE HEKRDLASRI VSTQHHHHDL SVATLHVHIN HDDCLEIAVL DATA SEQUENCE KGDXGDVQHF ADDVIAQRGV RHGHLQCLPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.003 176.000 0.006 0.000 1.003 2 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 2 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 3 R N 0.931 121.434 120.500 0.005 0.000 2.234 3 R HA 0.439 4.780 4.340 0.002 0.000 0.324 3 R C -0.588 175.715 176.300 0.005 0.000 1.054 3 R CA -0.378 55.725 56.100 0.005 0.000 0.912 3 R CB 1.336 31.639 30.300 0.005 0.000 1.030 3 R HN 0.315 nan 8.270 nan 0.000 0.455 4 V N 3.677 123.593 119.914 0.004 0.000 2.417 4 V HA 0.311 4.432 4.120 0.002 0.000 0.291 4 V C -0.449 175.647 176.094 0.003 0.000 1.024 4 V CA -0.294 62.008 62.300 0.003 0.000 0.861 4 V CB 2.078 33.903 31.823 0.003 0.000 0.985 4 V HN 0.732 nan 8.190 nan 0.000 0.436 5 T N 8.737 123.292 114.554 0.002 0.000 2.771 5 T HA 0.579 4.930 4.350 0.002 0.000 0.291 5 T C -0.167 174.533 174.700 0.000 0.000 0.954 5 T CA 0.110 62.211 62.100 0.001 0.000 1.045 5 T CB 0.500 69.369 68.868 0.002 0.000 0.917 5 T HN 0.568 nan 8.240 nan 0.000 0.484 6 I N 2.285 122.854 120.570 -0.001 0.000 2.474 6 I HA 0.361 4.532 4.170 0.002 0.000 0.294 6 I C 0.556 176.672 176.117 -0.002 0.000 1.005 6 I CA -0.828 60.471 61.300 -0.002 0.000 1.113 6 I CB 2.070 40.068 38.000 -0.004 0.000 1.289 6 I HN 0.463 nan 8.210 nan 0.000 0.436 7 T N 7.333 121.885 114.554 -0.003 0.000 2.743 7 T HA 0.659 5.010 4.350 0.002 0.000 0.292 7 T C -0.809 173.888 174.700 -0.004 0.000 0.972 7 T CA -0.342 61.756 62.100 -0.002 0.000 0.967 7 T CB 0.073 68.940 68.868 -0.002 0.000 0.926 7 T HN 0.371 nan 8.240 nan 0.000 0.459 8 L N 5.232 126.452 121.223 -0.004 0.000 2.362 8 L HA 0.529 4.870 4.340 0.002 0.000 0.271 8 L C 0.224 177.092 176.870 -0.004 0.000 1.002 8 L CA -1.333 53.504 54.840 -0.005 0.000 0.818 8 L CB 1.996 44.051 42.059 -0.007 0.000 1.298 8 L HN 0.710 nan 8.230 nan 0.000 0.420 9 D N 0.219 120.616 120.400 -0.005 0.000 2.362 9 D HA 0.010 4.651 4.640 0.002 0.000 0.242 9 D C -0.073 176.224 176.300 -0.004 0.000 1.132 9 D CA -0.443 53.554 54.000 -0.004 0.000 0.907 9 D CB 1.481 42.279 40.800 -0.004 0.000 1.195 9 D HN 0.434 nan 8.370 nan 0.000 0.429 10 D N 1.036 121.434 120.400 -0.003 0.000 2.126 10 D HA -0.210 4.430 4.640 0.002 0.000 0.190 10 D C 1.962 178.260 176.300 -0.003 0.000 1.001 10 D CA 2.652 56.651 54.000 -0.002 0.000 0.841 10 D CB -0.890 39.910 40.800 -0.001 0.000 0.949 10 D HN 0.773 nan 8.370 nan 0.000 0.446 11 D N 0.534 120.933 120.400 -0.003 0.000 2.106 11 D HA -0.168 4.472 4.640 0.002 0.000 0.191 11 D C 2.029 178.326 176.300 -0.005 0.000 0.997 11 D CA 1.496 55.494 54.000 -0.003 0.000 0.834 11 D CB -0.795 40.004 40.800 -0.003 0.000 0.956 11 D HN 0.108 nan 8.370 nan 0.000 0.448 12 L N -0.515 120.704 121.223 -0.006 0.000 2.012 12 L HA 0.001 4.342 4.340 0.002 0.000 0.210 12 L C 2.434 179.298 176.870 -0.011 0.000 1.073 12 L CA 1.734 56.568 54.840 -0.009 0.000 0.748 12 L CB -0.544 41.509 42.059 -0.009 0.000 0.891 12 L HN 0.371 nan 8.230 nan 0.000 0.431 13 L N 0.039 121.257 121.223 -0.009 0.000 2.083 13 L HA -0.108 4.233 4.340 0.002 0.000 0.209 13 L C 2.654 179.519 176.870 -0.008 0.000 1.083 13 L CA 2.324 57.159 54.840 -0.010 0.000 0.752 13 L CB -1.113 40.942 42.059 -0.006 0.000 0.899 13 L HN 0.452 nan 8.230 nan 0.000 0.433 14 E N -1.502 118.694 120.200 -0.005 0.000 2.106 14 E HA -0.191 4.160 4.350 0.002 0.000 0.192 14 E C 2.066 178.663 176.600 -0.005 0.000 0.984 14 E CA 1.788 58.187 56.400 -0.003 0.000 0.806 14 E CB -1.524 28.175 29.700 -0.001 0.000 0.750 14 E HN 0.622 nan 8.360 nan 0.000 0.458 15 T N 0.568 115.118 114.554 -0.007 0.000 2.674 15 T HA -0.098 4.253 4.350 0.002 0.000 0.265 15 T C 2.052 176.742 174.700 -0.017 0.000 1.039 15 T CA 1.379 63.473 62.100 -0.009 0.000 1.150 15 T CB -0.425 68.436 68.868 -0.010 0.000 0.864 15 T HN 0.321 nan 8.240 nan 0.000 0.427 16 L N 1.657 122.865 121.223 -0.024 0.000 2.043 16 L HA -0.149 4.192 4.340 0.002 0.000 0.212 16 L C 1.841 178.691 176.870 -0.033 0.000 1.075 16 L CA 1.945 56.761 54.840 -0.040 0.000 0.752 16 L CB -0.796 41.238 42.059 -0.043 0.000 0.891 16 L HN 0.090 nan 8.230 nan 0.000 0.432 17 D N -0.277 120.114 120.400 -0.015 0.000 2.078 17 D HA -0.151 4.490 4.640 0.002 0.000 0.193 17 D C 2.417 178.720 176.300 0.006 0.000 0.990 17 D CA 1.824 55.823 54.000 -0.002 0.000 0.827 17 D CB -0.507 40.295 40.800 0.003 0.000 0.975 17 D HN 0.591 nan 8.370 nan 0.000 0.451 18 S N 0.662 116.365 115.700 0.004 0.000 2.353 18 S HA -0.124 4.347 4.470 0.002 0.000 0.222 18 S C 2.204 176.812 174.600 0.014 0.000 1.035 18 S CA 1.215 59.421 58.200 0.010 0.000 1.025 18 S CB -0.762 62.443 63.200 0.007 0.000 0.902 18 S HN 0.134 nan 8.310 nan 0.000 0.440 19 L N 0.958 122.183 121.223 0.003 0.000 2.042 19 L HA -0.137 4.203 4.340 0.002 0.000 0.210 19 L C 2.879 179.759 176.870 0.017 0.000 1.076 19 L CA 1.294 56.137 54.840 0.004 0.000 0.749 19 L CB -0.573 41.477 42.059 -0.015 0.000 0.893 19 L HN 0.330 nan 8.230 nan 0.000 0.432 20 S N -0.664 115.036 115.700 -0.000 0.000 2.356 20 S HA -0.288 4.183 4.470 0.002 0.000 0.223 20 S C 1.927 176.612 174.600 0.140 0.000 1.032 20 S CA 1.594 59.815 58.200 0.035 0.000 1.005 20 S CB -0.243 62.954 63.200 -0.005 0.000 0.867 20 S HN 0.452 nan 8.310 nan 0.000 0.449 21 Q N 0.979 120.831 119.800 0.085 0.000 2.124 21 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 21 Q C 2.443 178.484 176.000 0.069 0.000 0.977 21 Q CA 1.628 57.477 55.803 0.077 0.000 0.850 21 Q CB -0.247 28.519 28.738 0.047 0.000 0.901 21 Q HN 0.536 nan 8.270 nan 0.000 0.429 22 R N 1.052 121.588 120.500 0.059 0.000 2.096 22 R HA -0.051 4.290 4.340 0.002 0.000 0.235 22 R C 1.876 178.214 176.300 0.064 0.000 1.127 22 R CA 1.647 57.776 56.100 0.049 0.000 0.968 22 R CB -1.027 29.296 30.300 0.038 0.000 0.861 22 R HN 0.221 nan 8.270 nan 0.000 0.440 23 R N -0.529 120.035 120.500 0.108 0.000 2.335 23 R HA 0.121 4.462 4.340 0.002 0.000 0.223 23 R C 1.056 177.438 176.300 0.136 0.000 0.940 23 R CA 0.559 56.747 56.100 0.146 0.000 1.086 23 R CB 0.017 30.451 30.300 0.223 0.000 1.073 23 R HN 0.715 nan 8.270 nan 0.000 0.504 24 G N 0.632 109.484 108.800 0.087 0.000 2.159 24 G HA2 -0.311 3.650 3.960 0.002 0.000 0.256 24 G HA3 -0.311 3.650 3.960 0.002 0.000 0.256 24 G C -0.279 174.591 174.900 -0.050 0.000 0.977 24 G CA -0.054 45.045 45.100 -0.002 0.000 0.652 24 G HN 0.332 nan 8.290 nan 0.000 0.531 25 Y N 1.005 121.306 120.300 0.002 0.000 2.359 25 Y HA 0.393 4.944 4.550 0.001 0.000 0.334 25 Y C 1.462 177.364 175.900 0.003 0.000 1.058 25 Y CA -0.380 57.722 58.100 0.003 0.000 1.244 25 Y CB 0.876 39.338 38.460 0.004 0.000 1.187 25 Y HN 0.060 nan 8.280 nan 0.000 0.510 26 N N 2.027 120.792 118.700 0.108 0.000 2.373 26 N HA -0.028 4.713 4.740 0.002 0.000 0.181 26 N C -0.576 174.981 175.510 0.077 0.000 1.082 26 N CA 0.265 53.358 53.050 0.071 0.000 0.885 26 N CB 0.012 38.517 38.487 0.029 0.000 0.977 26 N HN 0.711 nan 8.380 nan 0.000 0.462 27 N N -1.067 117.699 118.700 0.109 0.000 2.416 27 N HA 0.269 5.010 4.740 0.002 0.000 0.276 27 N C 0.239 175.801 175.510 0.087 0.000 1.261 27 N CA -0.699 52.399 53.050 0.080 0.000 0.790 27 N CB 1.278 39.799 38.487 0.057 0.000 1.554 27 N HN -0.328 nan 8.380 nan 0.000 0.481 28 R N -0.114 120.412 120.500 0.044 0.000 2.092 28 R HA -0.104 4.237 4.340 0.002 0.000 0.231 28 R C 1.757 178.064 176.300 0.012 0.000 1.119 28 R CA 1.827 57.936 56.100 0.014 0.000 0.970 28 R CB -0.407 29.895 30.300 0.003 0.000 0.864 28 R HN 0.811 nan 8.270 nan 0.000 0.440 29 S N 0.893 116.610 115.700 0.028 0.000 2.368 29 S HA -0.197 4.274 4.470 0.002 0.000 0.225 29 S C 2.022 176.648 174.600 0.044 0.000 1.030 29 S CA 1.385 59.601 58.200 0.026 0.000 0.999 29 S CB -0.091 63.125 63.200 0.028 0.000 0.844 29 S HN 0.221 nan 8.310 nan 0.000 0.459 30 E N 2.022 122.275 120.200 0.089 0.000 2.051 30 E HA 0.061 4.412 4.350 0.002 0.000 0.192 30 E C 2.182 178.881 176.600 0.165 0.000 0.991 30 E CA 1.451 57.942 56.400 0.152 0.000 0.799 30 E CB -0.924 28.904 29.700 0.213 0.000 0.748 30 E HN 0.617 nan 8.360 nan 0.000 0.449 31 A N 0.521 123.377 122.820 0.059 0.000 1.865 31 A HA -0.178 4.143 4.320 0.002 0.000 0.217 31 A C 2.379 179.842 177.584 -0.202 0.000 1.191 31 A CA 1.735 53.545 52.037 -0.377 0.000 0.623 31 A CB -0.839 17.868 19.000 -0.488 0.000 0.826 31 A HN 0.343 nan 8.150 nan 0.000 0.444 32 I N -1.129 119.382 120.570 -0.097 0.000 2.286 32 I HA -0.247 3.924 4.170 0.002 0.000 0.248 32 I C 2.721 178.820 176.117 -0.030 0.000 1.115 32 I CA 1.590 62.852 61.300 -0.062 0.000 1.392 32 I CB -0.312 37.667 38.000 -0.036 0.000 1.065 32 I HN 0.369 nan 8.210 nan 0.000 0.418 33 R N 0.933 121.432 120.500 -0.001 0.000 2.081 33 R HA -0.193 4.148 4.340 0.002 0.000 0.235 33 R C 1.826 178.141 176.300 0.025 0.000 1.131 33 R CA 1.908 58.019 56.100 0.018 0.000 0.960 33 R CB -0.132 30.190 30.300 0.036 0.000 0.856 33 R HN 0.284 nan 8.270 nan 0.000 0.436 34 D N 0.455 120.879 120.400 0.041 0.000 2.117 34 D HA -0.149 4.492 4.640 0.002 0.000 0.197 34 D C 1.910 178.221 176.300 0.017 0.000 0.987 34 D CA 1.213 55.247 54.000 0.057 0.000 0.829 34 D CB -0.146 40.735 40.800 0.135 0.000 0.961 34 D HN 0.315 nan 8.370 nan 0.000 0.460 35 I N 0.131 120.686 120.570 -0.025 0.000 2.179 35 I HA -0.248 3.923 4.170 0.002 0.000 0.242 35 I C 2.268 178.379 176.117 -0.009 0.000 1.088 35 I CA 0.497 61.780 61.300 -0.028 0.000 1.357 35 I CB -0.093 37.873 38.000 -0.056 0.000 1.051 35 I HN 0.005 nan 8.210 nan 0.000 0.409 36 L N 0.709 121.927 121.223 -0.008 0.000 2.017 36 L HA -0.188 4.153 4.340 0.002 0.000 0.208 36 L C 2.648 179.521 176.870 0.006 0.000 1.073 36 L CA 1.817 56.656 54.840 -0.002 0.000 0.745 36 L CB -0.641 41.418 42.059 -0.001 0.000 0.894 36 L HN 0.078 nan 8.230 nan 0.000 0.432 37 R N -1.562 118.945 120.500 0.012 0.000 2.073 37 R HA -0.170 4.171 4.340 0.002 0.000 0.234 37 R C 2.510 178.820 176.300 0.016 0.000 1.134 37 R CA 1.540 57.649 56.100 0.016 0.000 0.952 37 R CB -0.682 29.632 30.300 0.023 0.000 0.850 37 R HN 0.406 nan 8.270 nan 0.000 0.433 38 S N 0.403 116.115 115.700 0.020 0.000 2.351 38 S HA -0.208 4.263 4.470 0.002 0.000 0.220 38 S C 2.086 176.695 174.600 0.016 0.000 1.035 38 S CA 1.544 59.757 58.200 0.022 0.000 1.031 38 S CB -0.234 62.982 63.200 0.027 0.000 0.928 38 S HN 0.445 nan 8.310 nan 0.000 0.433 39 A N 1.428 124.253 122.820 0.009 0.000 1.877 39 A HA 0.037 4.358 4.320 0.002 0.000 0.216 39 A C 2.311 179.895 177.584 -0.001 0.000 1.186 39 A CA 1.618 53.656 52.037 0.002 0.000 0.620 39 A CB -0.914 18.085 19.000 -0.001 0.000 0.822 39 A HN 0.598 nan 8.150 nan 0.000 0.443 40 L N -0.908 120.316 121.223 0.001 0.000 2.141 40 L HA -0.173 4.168 4.340 0.002 0.000 0.209 40 L C 3.073 179.943 176.870 0.000 0.000 1.094 40 L CA 0.858 55.699 54.840 0.000 0.000 0.763 40 L CB -0.594 41.467 42.059 0.003 0.000 0.908 40 L HN 0.466 nan 8.230 nan 0.000 0.437 41 A N -0.428 122.395 122.820 0.004 0.000 1.877 41 A HA -0.242 4.078 4.320 0.002 0.000 0.216 41 A C 2.251 179.835 177.584 -0.001 0.000 1.186 41 A CA 1.483 53.523 52.037 0.005 0.000 0.620 41 A CB -0.417 18.590 19.000 0.012 0.000 0.822 41 A HN 0.436 nan 8.150 nan 0.000 0.443 42 Q N -0.965 118.833 119.800 -0.003 0.000 2.046 42 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 42 Q C 2.090 178.071 176.000 -0.031 0.000 0.975 42 Q CA 1.269 57.063 55.803 -0.016 0.000 0.836 42 Q CB -0.191 28.535 28.738 -0.020 0.000 0.896 42 Q HN 0.605 nan 8.270 nan 0.000 0.428 43 E N 0.532 120.715 120.200 -0.028 0.000 2.058 43 E HA -0.189 4.162 4.350 0.002 0.000 0.194 43 E C 1.875 178.454 176.600 -0.035 0.000 0.997 43 E CA 1.261 57.640 56.400 -0.035 0.000 0.801 43 E CB -0.171 29.517 29.700 -0.020 0.000 0.746 43 E HN 0.324 nan 8.360 nan 0.000 0.450 44 A N 0.163 122.971 122.820 -0.020 0.000 2.070 44 A HA -0.134 4.187 4.320 0.002 0.000 0.220 44 A C 2.333 179.903 177.584 -0.024 0.000 1.159 44 A CA 1.800 53.827 52.037 -0.016 0.000 0.656 44 A CB -0.558 18.439 19.000 -0.005 0.000 0.800 44 A HN 0.192 nan 8.150 nan 0.000 0.453 45 T N -0.303 114.234 114.554 -0.029 0.000 3.023 45 T HA -0.018 4.333 4.350 0.002 0.000 0.266 45 T C 1.200 175.865 174.700 -0.058 0.000 1.093 45 T CA 1.092 63.173 62.100 -0.030 0.000 1.129 45 T CB -0.149 68.707 68.868 -0.020 0.000 0.899 45 T HN 0.680 nan 8.240 nan 0.000 0.491 46 Q N 0.931 120.680 119.800 -0.085 0.000 2.286 46 Q HA 0.296 4.636 4.340 0.002 0.000 0.281 46 Q C -0.596 175.285 176.000 -0.199 0.000 0.897 46 Q CA -0.219 55.497 55.803 -0.145 0.000 1.023 46 Q CB 0.580 29.224 28.738 -0.156 0.000 1.151 46 Q HN 0.194 nan 8.270 nan 0.000 0.445 47 Q N 0.708 120.424 119.800 -0.140 0.000 2.256 47 Q HA 0.197 4.538 4.340 0.002 0.000 0.257 47 Q C -0.567 175.368 176.000 -0.109 0.000 0.936 47 Q CA -0.353 55.379 55.803 -0.118 0.000 0.903 47 Q CB 0.828 29.549 28.738 -0.028 0.000 1.263 47 Q HN 0.287 nan 8.270 nan 0.000 0.440 48 H N 0.712 119.775 119.070 -0.011 0.000 2.929 48 H HA 0.169 4.726 4.556 0.002 0.000 0.358 48 H C 1.020 176.349 175.328 0.002 0.000 1.111 48 H CA 1.680 57.730 56.048 0.004 0.000 1.409 48 H CB 0.745 30.529 29.762 0.037 0.000 1.373 48 H HN 0.921 nan 8.280 nan 0.000 0.610 49 G N 1.958 110.839 108.800 0.136 0.000 2.213 49 G HA2 -0.244 3.717 3.960 0.002 0.000 0.236 49 G HA3 -0.244 3.717 3.960 0.002 0.000 0.236 49 G C 0.157 175.077 174.900 0.033 0.000 0.991 49 G CA 0.270 45.412 45.100 0.069 0.000 0.629 49 G HN 0.702 nan 8.290 nan 0.000 0.517 50 T N 0.869 115.433 114.554 0.018 0.000 2.863 50 T HA 0.681 5.032 4.350 0.002 0.000 0.285 50 T C -0.283 174.404 174.700 -0.021 0.000 1.009 50 T CA -0.449 61.650 62.100 -0.001 0.000 0.989 50 T CB 2.373 71.238 68.868 -0.004 0.000 1.004 50 T HN 0.251 nan 8.240 nan 0.000 0.455 51 Q N 0.479 120.264 119.800 -0.025 0.000 2.199 51 Q HA 0.827 5.168 4.340 0.002 0.000 0.232 51 Q C 0.448 176.415 176.000 -0.055 0.000 0.969 51 Q CA 0.350 56.118 55.803 -0.057 0.000 0.925 51 Q CB 1.334 30.037 28.738 -0.058 0.000 1.198 51 Q HN 1.083 nan 8.270 nan 0.000 0.494 52 G N -0.775 107.953 108.800 -0.120 0.000 2.333 52 G HA2 0.275 4.236 3.960 0.002 0.000 0.288 52 G HA3 0.275 4.236 3.960 0.002 0.000 0.288 52 G C -1.785 172.974 174.900 -0.235 0.000 1.286 52 G CA -0.868 44.198 45.100 -0.057 0.000 0.865 52 G HN 0.343 nan 8.290 nan 0.000 0.506 53 F N 0.211 120.152 119.950 -0.015 0.000 2.613 53 F HA 0.902 5.430 4.527 0.002 0.000 0.342 53 F C 0.718 176.513 175.800 -0.008 0.000 1.066 53 F CA 0.184 58.176 58.000 -0.013 0.000 1.002 53 F CB 2.464 41.460 39.000 -0.008 0.000 1.319 53 F HN 0.987 nan 8.300 nan 0.000 0.495 54 A N 0.151 123.093 122.820 0.204 0.000 2.612 54 A HA 0.748 5.069 4.320 0.002 0.000 0.293 54 A C -2.179 175.485 177.584 0.133 0.000 1.075 54 A CA -0.664 51.447 52.037 0.124 0.000 0.680 54 A CB 1.406 20.444 19.000 0.064 0.000 1.279 54 A HN 0.440 nan 8.150 nan 0.000 0.411 55 V N 1.431 121.414 119.914 0.115 0.000 2.444 55 V HA 0.574 4.695 4.120 0.002 0.000 0.294 55 V C -0.992 175.184 176.094 0.137 0.000 1.022 55 V CA -0.360 62.010 62.300 0.116 0.000 0.850 55 V CB 1.214 33.095 31.823 0.097 0.000 0.992 55 V HN 0.848 nan 8.190 nan 0.000 0.426 56 L N 6.132 127.449 121.223 0.157 0.000 2.319 56 L HA 0.809 5.150 4.340 0.002 0.000 0.281 56 L C 0.108 177.093 176.870 0.191 0.000 1.005 56 L CA 0.305 55.272 54.840 0.212 0.000 0.828 56 L CB 1.775 44.004 42.059 0.282 0.000 1.227 56 L HN 0.736 nan 8.230 nan 0.000 0.415 57 S N 3.776 119.585 115.700 0.181 0.000 2.566 57 S HA 0.936 5.407 4.470 0.002 0.000 0.298 57 S C -0.992 173.692 174.600 0.140 0.000 1.083 57 S CA -0.559 57.642 58.200 0.002 0.000 0.978 57 S CB 1.678 64.876 63.200 -0.002 0.000 1.073 57 S HN 0.712 nan 8.310 nan 0.000 0.491 58 Y N -2.172 118.194 120.300 0.109 0.000 2.662 58 Y HA 0.699 5.250 4.550 0.002 0.000 0.334 58 Y C -1.813 174.169 175.900 0.137 0.000 1.185 58 Y CA -1.562 56.618 58.100 0.134 0.000 1.074 58 Y CB 0.393 38.930 38.460 0.129 0.000 1.330 58 Y HN 0.510 nan 8.280 nan 0.000 0.458 59 V N 2.898 123.013 119.914 0.334 0.000 2.513 59 V HA 0.658 4.779 4.120 0.002 0.000 0.299 59 V C -1.042 175.246 176.094 0.325 0.000 1.035 59 V CA -0.787 61.644 62.300 0.219 0.000 0.889 59 V CB 1.124 33.084 31.823 0.228 0.000 0.988 59 V HN 0.891 nan 8.190 nan 0.000 0.440 60 Y N 0.486 120.894 120.300 0.180 0.000 2.588 60 Y HA 0.839 5.390 4.550 0.003 0.000 0.343 60 Y C -0.266 175.724 175.900 0.149 0.000 1.065 60 Y CA -1.051 57.145 58.100 0.160 0.000 1.038 60 Y CB 1.298 39.874 38.460 0.193 0.000 1.297 60 Y HN 0.584 nan 8.280 nan 0.000 0.467 61 E N 0.529 120.897 120.200 0.281 0.000 2.089 61 E HA 0.234 4.585 4.350 0.002 0.000 0.284 61 E C 0.125 176.898 176.600 0.287 0.000 1.023 61 E CA -0.174 56.315 56.400 0.148 0.000 0.819 61 E CB -0.528 29.212 29.700 0.067 0.000 1.076 61 E HN 0.997 nan 8.360 nan 0.000 0.396 62 H N 0.778 120.005 119.070 0.261 0.000 2.456 62 H HA -0.072 4.485 4.556 0.001 0.000 0.296 62 H C 1.336 176.807 175.328 0.238 0.000 1.079 62 H CA 1.773 58.056 56.048 0.392 0.000 1.322 62 H CB 0.308 30.257 29.762 0.312 0.000 1.388 62 H HN 0.588 nan 8.280 nan 0.000 0.538 63 E N 1.334 121.326 120.200 -0.346 0.000 2.072 63 E HA -0.052 4.299 4.350 0.002 0.000 0.191 63 E C 2.210 178.804 176.600 -0.010 0.000 0.985 63 E CA 1.445 57.754 56.400 -0.152 0.000 0.801 63 E CB -0.203 29.367 29.700 -0.216 0.000 0.750 63 E HN 0.655 nan 8.360 nan 0.000 0.452 64 K N 0.808 121.210 120.400 0.004 0.000 2.606 64 K HA -0.272 4.048 4.320 0.002 0.000 0.103 64 K C 1.972 178.587 176.600 0.025 0.000 0.676 64 K CA 2.824 59.127 56.287 0.028 0.000 0.840 64 K CB -1.950 30.585 32.500 0.060 0.000 0.261 64 K HN 0.355 nan 8.250 nan 0.000 1.066 65 R N 0.962 121.477 120.500 0.026 0.000 2.346 65 R HA 0.416 4.757 4.340 0.002 0.000 0.225 65 R C 1.794 178.108 176.300 0.024 0.000 0.987 65 R CA 1.830 57.939 56.100 0.015 0.000 1.106 65 R CB -1.858 28.443 30.300 0.001 0.000 1.090 65 R HN 2.260 nan 8.270 nan 0.000 0.502 66 D N -1.227 119.201 120.400 0.046 0.000 2.873 66 D HA -0.167 4.474 4.640 0.002 0.000 0.228 66 D C 1.135 177.469 176.300 0.056 0.000 1.122 66 D CA 0.868 54.907 54.000 0.066 0.000 0.758 66 D CB -2.285 38.542 40.800 0.046 0.000 1.094 66 D HN 0.561 nan 8.370 nan 0.000 0.434 67 L N -0.926 120.327 121.223 0.050 0.000 2.089 67 L HA 0.122 4.463 4.340 0.002 0.000 0.213 67 L C 3.079 179.910 176.870 -0.066 0.000 1.079 67 L CA 3.571 58.400 54.840 -0.019 0.000 0.758 67 L CB -1.000 41.060 42.059 0.002 0.000 0.891 67 L HN 1.092 nan 8.230 nan 0.000 0.433 68 A N -1.630 121.240 122.820 0.084 0.000 1.884 68 A HA -0.284 4.037 4.320 0.002 0.000 0.219 68 A C 2.432 180.062 177.584 0.077 0.000 1.197 68 A CA 2.458 54.586 52.037 0.152 0.000 0.637 68 A CB -1.144 18.042 19.000 0.310 0.000 0.827 68 A HN 0.539 nan 8.150 nan 0.000 0.450 69 S N -0.649 115.092 115.700 0.069 0.000 2.368 69 S HA -0.138 4.333 4.470 0.002 0.000 0.224 69 S C 2.074 176.692 174.600 0.031 0.000 1.029 69 S CA 1.336 59.565 58.200 0.048 0.000 0.988 69 S CB -0.316 62.907 63.200 0.038 0.000 0.838 69 S HN 0.629 nan 8.310 nan 0.000 0.462 70 R N 0.779 121.284 120.500 0.008 0.000 2.075 70 R HA 0.085 4.426 4.340 0.002 0.000 0.232 70 R C 2.166 178.466 176.300 -0.000 0.000 1.126 70 R CA 1.110 57.211 56.100 0.000 0.000 0.963 70 R CB -0.563 29.723 30.300 -0.022 0.000 0.858 70 R HN 0.383 nan 8.270 nan 0.000 0.435 71 I N 0.782 121.318 120.570 -0.056 0.000 2.286 71 I HA -0.241 3.930 4.170 0.002 0.000 0.248 71 I C 2.250 178.423 176.117 0.093 0.000 1.115 71 I CA 1.185 62.449 61.300 -0.060 0.000 1.392 71 I CB -0.159 37.703 38.000 -0.229 0.000 1.065 71 I HN -0.019 nan 8.210 nan 0.000 0.418 72 V N -0.243 119.742 119.914 0.119 0.000 2.407 72 V HA -0.201 3.920 4.120 0.002 0.000 0.245 72 V C 2.485 178.727 176.094 0.247 0.000 1.041 72 V CA 1.758 64.185 62.300 0.211 0.000 1.040 72 V CB -0.312 31.616 31.823 0.176 0.000 0.671 72 V HN 0.335 nan 8.190 nan 0.000 0.455 73 S N 0.031 115.815 115.700 0.140 0.000 2.370 73 S HA -0.222 4.249 4.470 0.002 0.000 0.226 73 S C 2.101 176.821 174.600 0.199 0.000 1.033 73 S CA 2.131 60.403 58.200 0.120 0.000 1.011 73 S CB -0.431 62.803 63.200 0.057 0.000 0.852 73 S HN 0.692 nan 8.310 nan 0.000 0.457 74 T N 2.434 117.113 114.554 0.208 0.000 2.746 74 T HA -0.116 4.235 4.350 0.002 0.000 0.267 74 T C 1.920 176.908 174.700 0.481 0.000 1.039 74 T CA 1.123 63.415 62.100 0.319 0.000 1.142 74 T CB -0.310 68.709 68.868 0.252 0.000 0.866 74 T HN 0.450 nan 8.240 nan 0.000 0.444 75 Q N 0.101 120.138 119.800 0.395 0.000 2.096 75 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 75 Q C 2.265 178.382 176.000 0.195 0.000 0.982 75 Q CA 1.266 57.250 55.803 0.301 0.000 0.850 75 Q CB -0.259 28.623 28.738 0.240 0.000 0.901 75 Q HN 0.676 nan 8.270 nan 0.000 0.422 76 H N -1.376 117.788 119.070 0.156 0.000 2.423 76 H HA -0.132 4.425 4.556 0.001 0.000 0.297 76 H C 2.345 177.728 175.328 0.092 0.000 1.075 76 H CA 1.477 57.582 56.048 0.095 0.000 1.342 76 H CB -0.066 29.710 29.762 0.024 0.000 1.395 76 H HN 0.613 nan 8.280 nan 0.000 0.530 77 H N 0.423 119.613 119.070 0.200 0.000 2.422 77 H HA -0.111 4.446 4.556 0.002 0.000 0.298 77 H C 0.923 176.145 175.328 -0.176 0.000 1.098 77 H CA 1.848 57.891 56.048 -0.009 0.000 1.315 77 H CB -0.781 28.937 29.762 -0.072 0.000 1.382 77 H HN 0.530 nan 8.280 nan 0.000 0.523 78 H N -0.887 118.217 119.070 0.057 0.000 2.492 78 H HA 0.134 4.691 4.556 0.002 0.000 0.264 78 H C 1.488 176.738 175.328 -0.131 0.000 1.150 78 H CA 0.160 56.170 56.048 -0.062 0.000 0.962 78 H CB -0.524 29.110 29.762 -0.214 0.000 1.766 78 H HN 0.879 nan 8.280 nan 0.000 0.589 79 H N 1.179 120.211 119.070 -0.064 0.000 2.554 79 H HA -0.131 4.425 4.556 0.001 0.000 0.290 79 H C 0.672 175.935 175.328 -0.109 0.000 1.058 79 H CA 1.452 57.421 56.048 -0.133 0.000 1.224 79 H CB 0.053 29.706 29.762 -0.183 0.000 1.359 79 H HN 0.619 nan 8.280 nan 0.000 0.589 80 D N 0.859 120.962 120.400 -0.495 0.000 2.277 80 D HA -0.092 4.549 4.640 0.002 0.000 0.208 80 D C 1.986 178.124 176.300 -0.271 0.000 0.962 80 D CA 0.092 53.823 54.000 -0.449 0.000 0.865 80 D CB -0.407 40.217 40.800 -0.292 0.000 0.939 80 D HN 0.434 nan 8.370 nan 0.000 0.510 81 L N 0.213 121.293 121.223 -0.238 0.000 2.509 81 L HA 0.078 4.419 4.340 0.002 0.000 0.222 81 L C 1.245 177.977 176.870 -0.230 0.000 1.123 81 L CA -0.046 54.648 54.840 -0.243 0.000 0.856 81 L CB 0.201 42.069 42.059 -0.317 0.000 0.985 81 L HN -0.059 nan 8.230 nan 0.000 0.456 82 S N -0.879 114.699 115.700 -0.202 0.000 2.480 82 S HA 0.322 4.793 4.470 0.002 0.000 0.286 82 S C 0.781 175.347 174.600 -0.058 0.000 1.180 82 S CA -0.699 57.429 58.200 -0.120 0.000 1.075 82 S CB 1.869 65.010 63.200 -0.099 0.000 0.996 82 S HN -0.019 nan 8.310 nan 0.000 0.487 83 V N 4.115 124.031 119.914 0.003 0.000 2.391 83 V HA 0.568 4.689 4.120 0.002 0.000 0.237 83 V C 0.966 177.087 176.094 0.045 0.000 1.046 83 V CA 1.064 63.394 62.300 0.051 0.000 1.053 83 V CB -0.783 31.123 31.823 0.139 0.000 0.704 83 V HN 1.038 nan 8.190 nan 0.000 0.475 84 A N -1.131 121.721 122.820 0.054 0.000 2.597 84 A HA 0.666 4.987 4.320 0.002 0.000 0.292 84 A C -0.838 176.784 177.584 0.064 0.000 1.057 84 A CA -0.283 51.786 52.037 0.052 0.000 0.674 84 A CB 1.383 20.411 19.000 0.045 0.000 1.278 84 A HN 0.103 nan 8.150 nan 0.000 0.416 85 T N 1.405 116.002 114.554 0.072 0.000 2.841 85 T HA 0.530 4.881 4.350 0.002 0.000 0.285 85 T C -0.924 173.819 174.700 0.072 0.000 0.991 85 T CA -0.259 61.893 62.100 0.086 0.000 0.966 85 T CB 1.051 70.000 68.868 0.135 0.000 0.962 85 T HN 0.832 nan 8.240 nan 0.000 0.438 86 L N 3.921 125.168 121.223 0.040 0.000 2.292 86 L HA 0.570 4.911 4.340 0.002 0.000 0.284 86 L C -0.552 176.335 176.870 0.027 0.000 1.065 86 L CA -0.235 54.618 54.840 0.022 0.000 0.806 86 L CB 0.630 42.682 42.059 -0.012 0.000 1.175 86 L HN 0.777 nan 8.230 nan 0.000 0.431 87 H N 3.382 122.397 119.070 -0.093 0.000 2.589 87 H HA 0.725 5.282 4.556 0.001 0.000 0.351 87 H C -1.640 173.523 175.328 -0.276 0.000 1.074 87 H CA -0.845 55.112 56.048 -0.152 0.000 1.203 87 H CB 1.641 31.336 29.762 -0.112 0.000 1.558 87 H HN 0.459 nan 8.280 nan 0.000 0.522 88 V N 5.640 125.413 119.914 -0.234 0.000 2.444 88 V HA 0.125 4.246 4.120 0.002 0.000 0.294 88 V C -0.426 175.546 176.094 -0.203 0.000 1.022 88 V CA -0.937 61.242 62.300 -0.200 0.000 0.850 88 V CB 1.252 32.987 31.823 -0.145 0.000 0.992 88 V HN 0.854 nan 8.190 nan 0.000 0.426 89 H N 5.609 124.723 119.070 0.074 0.000 3.205 89 H HA 0.308 4.864 4.556 0.001 0.000 0.262 89 H C 1.164 176.470 175.328 -0.037 0.000 1.333 89 H CA -0.066 55.995 56.048 0.022 0.000 1.499 89 H CB 0.713 30.478 29.762 0.005 0.000 1.609 89 H HN 0.579 nan 8.280 nan 0.000 0.498 90 I N 2.219 122.807 120.570 0.030 0.000 2.127 90 I HA -0.351 3.820 4.170 0.002 0.000 0.241 90 I C 0.767 176.890 176.117 0.010 0.000 1.075 90 I CA 1.595 62.894 61.300 -0.001 0.000 1.334 90 I CB 0.133 38.120 38.000 -0.020 0.000 1.040 90 I HN 0.565 nan 8.210 nan 0.000 0.405 91 N N -3.129 115.586 118.700 0.026 0.000 3.439 91 N HA 0.115 4.856 4.740 0.002 0.000 0.313 91 N C 0.565 176.086 175.510 0.018 0.000 1.598 91 N CA -0.625 52.428 53.050 0.004 0.000 0.830 91 N CB 0.157 38.673 38.487 0.049 0.000 1.849 91 N HN -0.133 nan 8.380 nan 0.000 0.598 92 H N -0.646 118.463 119.070 0.065 0.000 2.421 92 H HA -0.015 4.541 4.556 0.000 0.000 0.298 92 H C -0.044 175.391 175.328 0.177 0.000 1.087 92 H CA 1.872 57.973 56.048 0.088 0.000 1.330 92 H CB 0.136 29.935 29.762 0.061 0.000 1.388 92 H HN 0.542 nan 8.280 nan 0.000 0.526 93 D N -0.056 120.492 120.400 0.245 0.000 2.394 93 D HA 0.002 4.643 4.640 0.002 0.000 0.226 93 D C 0.135 176.540 176.300 0.176 0.000 0.990 93 D CA 0.280 54.384 54.000 0.173 0.000 0.902 93 D CB 0.617 41.465 40.800 0.080 0.000 1.038 93 D HN 0.289 nan 8.370 nan 0.000 0.499 94 D N 0.566 121.039 120.400 0.122 0.000 2.181 94 D HA 0.298 4.939 4.640 0.002 0.000 0.248 94 D C -0.326 175.953 176.300 -0.035 0.000 1.020 94 D CA -0.246 53.779 54.000 0.040 0.000 0.891 94 D CB 2.379 43.193 40.800 0.023 0.000 1.187 94 D HN -0.014 nan 8.370 nan 0.000 0.443 95 C N 1.522 120.658 119.300 -0.273 0.000 2.369 95 C HA 0.410 4.871 4.460 0.002 0.000 0.322 95 C C -0.276 174.395 174.990 -0.530 0.000 1.258 95 C CA -0.820 57.898 59.018 -0.500 0.000 1.487 95 C CB 0.687 27.871 27.740 -0.927 0.000 2.165 95 C HN 0.484 nan 8.230 nan 0.000 0.483 96 L N 4.185 125.134 121.223 -0.456 0.000 2.264 96 L HA 0.557 4.898 4.340 0.002 0.000 0.289 96 L C -0.158 176.432 176.870 -0.466 0.000 1.044 96 L CA 0.722 55.356 54.840 -0.343 0.000 0.807 96 L CB 0.267 42.191 42.059 -0.225 0.000 1.192 96 L HN 0.661 nan 8.230 nan 0.000 0.425 97 E N 5.980 125.892 120.200 -0.480 0.000 2.238 97 E HA 0.506 4.857 4.350 0.002 0.000 0.267 97 E C -1.209 175.068 176.600 -0.538 0.000 0.887 97 E CA -0.589 55.508 56.400 -0.505 0.000 0.769 97 E CB 2.630 32.036 29.700 -0.489 0.000 1.187 97 E HN 0.571 nan 8.360 nan 0.000 0.416 98 I N 1.872 122.282 120.570 -0.266 0.000 2.476 98 I HA 0.357 4.528 4.170 0.002 0.000 0.281 98 I C -0.590 175.510 176.117 -0.027 0.000 1.040 98 I CA -0.626 60.587 61.300 -0.145 0.000 1.094 98 I CB 1.744 39.692 38.000 -0.086 0.000 1.219 98 I HN 0.414 nan 8.210 nan 0.000 0.450 99 A N 6.435 129.287 122.820 0.053 0.000 2.276 99 A HA 0.759 5.080 4.320 0.002 0.000 0.316 99 A C -0.479 177.179 177.584 0.124 0.000 1.229 99 A CA -0.484 51.633 52.037 0.134 0.000 0.851 99 A CB 1.089 20.245 19.000 0.261 0.000 1.165 99 A HN 0.434 nan 8.150 nan 0.000 0.513 100 V N 4.312 124.287 119.914 0.103 0.000 2.407 100 V HA 0.418 4.539 4.120 0.002 0.000 0.278 100 V C -0.049 176.113 176.094 0.113 0.000 1.037 100 V CA -0.020 62.352 62.300 0.119 0.000 0.900 100 V CB 0.741 32.633 31.823 0.115 0.000 0.983 100 V HN 0.764 nan 8.190 nan 0.000 0.459 101 L N 5.319 126.608 121.223 0.110 0.000 2.301 101 L HA 0.800 5.141 4.340 0.002 0.000 0.264 101 L C -0.360 176.470 176.870 -0.066 0.000 1.016 101 L CA -0.870 53.975 54.840 0.008 0.000 0.821 101 L CB 2.122 44.171 42.059 -0.017 0.000 1.346 101 L HN 0.715 nan 8.230 nan 0.000 0.429 102 K N -0.239 120.017 120.400 -0.240 0.000 2.536 102 K HA 0.950 5.271 4.320 0.002 0.000 0.269 102 K C -0.433 175.959 176.600 -0.346 0.000 0.965 102 K CA -0.487 55.483 56.287 -0.529 0.000 0.860 102 K CB 2.542 34.525 32.500 -0.862 0.000 1.423 102 K HN 0.775 nan 8.250 nan 0.000 0.438 103 G N 0.687 109.283 108.800 -0.339 0.000 2.255 103 G HA2 -0.087 3.874 3.960 0.002 0.000 0.216 103 G HA3 -0.087 3.874 3.960 0.002 0.000 0.216 103 G C -1.549 173.266 174.900 -0.142 0.000 1.307 103 G CA -0.151 44.828 45.100 -0.203 0.000 1.162 103 G HN 0.871 nan 8.290 nan 0.000 0.494 107 D N 1.239 121.586 120.400 -0.088 0.000 2.097 107 D HA -0.056 4.585 4.640 0.002 0.000 0.195 107 D C 2.743 179.070 176.300 0.044 0.000 0.989 107 D CA 1.392 55.481 54.000 0.148 0.000 0.827 107 D CB -0.144 40.749 40.800 0.154 0.000 0.966 107 D HN 0.186 nan 8.370 nan 0.000 0.456 108 V N 1.411 121.301 119.914 -0.041 0.000 2.287 108 V HA -0.253 3.867 4.120 0.002 0.000 0.248 108 V C 2.629 178.725 176.094 0.004 0.000 1.053 108 V CA 1.652 63.948 62.300 -0.006 0.000 1.027 108 V CB -0.522 31.272 31.823 -0.049 0.000 0.646 108 V HN 0.242 nan 8.190 nan 0.000 0.447 109 Q N -0.569 119.136 119.800 -0.159 0.000 2.030 109 Q HA -0.256 4.085 4.340 0.002 0.000 0.204 109 Q C 2.298 178.203 176.000 -0.158 0.000 0.986 109 Q CA 2.079 57.754 55.803 -0.213 0.000 0.843 109 Q CB -0.313 28.199 28.738 -0.377 0.000 0.904 109 Q HN 0.739 nan 8.270 nan 0.000 0.420 110 H N -0.724 118.343 119.070 -0.005 0.000 2.387 110 H HA -0.140 4.416 4.556 0.002 0.000 0.299 110 H C 1.889 177.208 175.328 -0.014 0.000 1.090 110 H CA 1.358 57.412 56.048 0.010 0.000 1.332 110 H CB -0.781 29.023 29.762 0.069 0.000 1.386 110 H HN 0.333 nan 8.280 nan 0.000 0.516 111 F N 1.558 121.497 119.950 -0.018 0.000 2.102 111 F HA -0.114 4.413 4.527 0.001 0.000 0.298 111 F C 2.611 178.336 175.800 -0.126 0.000 1.105 111 F CA 1.369 59.276 58.000 -0.155 0.000 1.239 111 F CB -0.328 38.512 39.000 -0.267 0.000 0.991 111 F HN 0.112 nan 8.300 nan 0.000 0.474 112 A N 0.372 123.092 122.820 -0.167 0.000 1.892 112 A HA -0.268 4.053 4.320 0.002 0.000 0.218 112 A C 1.997 179.409 177.584 -0.286 0.000 1.188 112 A CA 2.257 54.161 52.037 -0.223 0.000 0.631 112 A CB -1.236 17.741 19.000 -0.038 0.000 0.822 112 A HN 0.495 nan 8.150 nan 0.000 0.447 113 D N 0.140 120.431 120.400 -0.183 0.000 2.123 113 D HA -0.129 4.512 4.640 0.002 0.000 0.196 113 D C 1.430 177.613 176.300 -0.196 0.000 0.992 113 D CA 1.383 55.297 54.000 -0.144 0.000 0.833 113 D CB -0.450 40.313 40.800 -0.061 0.000 0.954 113 D HN 0.429 nan 8.370 nan 0.000 0.455 114 D N -0.053 120.197 120.400 -0.251 0.000 2.182 114 D HA -0.099 4.542 4.640 0.002 0.000 0.201 114 D C 2.171 178.266 176.300 -0.342 0.000 0.986 114 D CA 0.455 54.302 54.000 -0.256 0.000 0.847 114 D CB 0.133 40.782 40.800 -0.251 0.000 0.942 114 D HN 0.137 nan 8.370 nan 0.000 0.467 115 V N 1.061 120.665 119.914 -0.516 0.000 2.331 115 V HA -0.108 4.012 4.120 0.002 0.000 0.242 115 V C 2.511 178.365 176.094 -0.400 0.000 1.034 115 V CA 0.682 62.664 62.300 -0.530 0.000 1.027 115 V CB -0.185 31.203 31.823 -0.725 0.000 0.667 115 V HN 0.125 nan 8.190 nan 0.000 0.457 116 I N 0.787 121.169 120.570 -0.313 0.000 2.454 116 I HA -0.224 3.947 4.170 0.002 0.000 0.254 116 I C 2.604 178.637 176.117 -0.140 0.000 1.156 116 I CA 1.269 62.455 61.300 -0.190 0.000 1.433 116 I CB -0.568 37.370 38.000 -0.104 0.000 1.082 116 I HN 0.297 nan 8.210 nan 0.000 0.432 117 A N 0.250 122.982 122.820 -0.146 0.000 1.855 117 A HA -0.151 4.170 4.320 0.002 0.000 0.215 117 A C 1.281 178.807 177.584 -0.097 0.000 1.191 117 A CA 0.619 52.593 52.037 -0.104 0.000 0.613 117 A CB -0.659 18.283 19.000 -0.097 0.000 0.829 117 A HN 0.415 nan 8.150 nan 0.000 0.442 118 Q N -0.657 119.070 119.800 -0.123 0.000 2.542 118 Q HA 0.144 4.484 4.340 0.002 0.000 0.381 118 Q C 0.581 176.536 176.000 -0.074 0.000 1.243 118 Q CA 0.465 56.206 55.803 -0.103 0.000 1.098 118 Q CB -0.022 28.632 28.738 -0.139 0.000 1.200 118 Q HN 0.641 nan 8.270 nan 0.000 0.444 119 R N 0.994 121.464 120.500 -0.051 0.000 2.539 119 R HA 0.442 4.783 4.340 0.002 0.000 0.275 119 R C 1.267 177.559 176.300 -0.014 0.000 1.077 119 R CA 0.402 56.483 56.100 -0.030 0.000 1.097 119 R CB -0.051 30.236 30.300 -0.022 0.000 1.018 119 R HN 1.061 nan 8.270 nan 0.000 0.483 120 G N -0.505 108.297 108.800 0.004 0.000 2.268 120 G HA2 -0.219 3.742 3.960 0.002 0.000 0.240 120 G HA3 -0.219 3.742 3.960 0.002 0.000 0.240 120 G C 0.148 175.098 174.900 0.082 0.000 1.010 120 G CA 0.241 45.367 45.100 0.043 0.000 0.618 120 G HN 1.324 nan 8.290 nan 0.000 0.516 121 V N 3.403 123.345 119.914 0.047 0.000 2.368 121 V HA 0.616 4.737 4.120 0.002 0.000 0.266 121 V C 0.772 176.889 176.094 0.039 0.000 1.045 121 V CA 0.183 62.530 62.300 0.079 0.000 0.899 121 V CB 0.741 32.542 31.823 -0.036 0.000 1.006 121 V HN 0.754 nan 8.190 nan 0.000 0.470 122 R N 2.908 123.441 120.500 0.055 0.000 2.919 122 R HA 0.623 4.964 4.340 0.002 0.000 0.260 122 R C 0.123 176.430 176.300 0.012 0.000 1.067 122 R CA -0.820 55.229 56.100 -0.085 0.000 1.003 122 R CB 0.722 30.846 30.300 -0.293 0.000 1.192 122 R HN 0.592 nan 8.270 nan 0.000 0.488 123 H N -1.725 117.399 119.070 0.090 0.000 2.958 123 H HA -0.138 4.419 4.556 0.002 0.000 0.274 123 H C 0.323 175.734 175.328 0.138 0.000 1.184 123 H CA 0.947 57.050 56.048 0.093 0.000 1.143 123 H CB -1.869 27.935 29.762 0.070 0.000 1.297 123 H HN 0.928 nan 8.280 nan 0.000 0.356 124 G N 0.148 109.082 108.800 0.224 0.000 2.484 124 G HA2 0.266 4.226 3.960 0.002 0.000 0.235 124 G HA3 0.266 4.226 3.960 0.002 0.000 0.235 124 G C -0.204 174.842 174.900 0.242 0.000 1.282 124 G CA 0.365 45.606 45.100 0.236 0.000 0.857 124 G HN 0.551 nan 8.290 nan 0.000 0.571 125 H N 1.512 120.659 119.070 0.129 0.000 3.087 125 H HA 0.345 4.903 4.556 0.002 0.000 0.348 125 H C -1.943 173.432 175.328 0.080 0.000 1.092 125 H CA -0.731 55.367 56.048 0.083 0.000 1.285 125 H CB 1.929 31.733 29.762 0.069 0.000 1.875 125 H HN 0.466 nan 8.280 nan 0.000 0.512 126 L N 4.068 125.033 121.223 -0.431 0.000 2.334 126 L HA 0.451 4.792 4.340 0.002 0.000 0.276 126 L C -0.754 175.969 176.870 -0.245 0.000 1.014 126 L CA -0.247 54.475 54.840 -0.196 0.000 0.815 126 L CB 1.729 43.710 42.059 -0.130 0.000 1.268 126 L HN 0.747 nan 8.230 nan 0.000 0.428 127 Q N 4.657 124.456 119.800 -0.001 0.000 2.337 127 Q HA 0.399 4.739 4.340 0.002 0.000 0.260 127 Q C -1.806 174.220 176.000 0.044 0.000 0.982 127 Q CA -0.528 55.308 55.803 0.055 0.000 0.734 127 Q CB 1.290 30.130 28.738 0.170 0.000 1.272 127 Q HN 0.822 nan 8.270 nan 0.000 0.461 128 C N 4.388 123.695 119.300 0.011 0.000 2.435 128 C HA 0.449 4.910 4.460 0.002 0.000 0.375 128 C C 0.163 175.174 174.990 0.034 0.000 1.281 128 C CA -0.420 58.606 59.018 0.013 0.000 1.963 128 C CB -0.211 27.512 27.740 -0.029 0.000 2.490 128 C HN 0.754 nan 8.230 nan 0.000 0.557 129 L N 5.303 126.564 121.223 0.062 0.000 2.445 129 L HA 0.294 4.635 4.340 0.002 0.000 0.252 129 L C -2.313 174.606 176.870 0.082 0.000 1.105 129 L CA -1.341 53.545 54.840 0.076 0.000 0.943 129 L CB 0.247 42.369 42.059 0.105 0.000 1.277 129 L HN 0.409 nan 8.230 nan 0.000 0.465 130 P HA 0.103 nan 4.420 nan 0.000 0.266 130 P C 0.365 177.695 177.300 0.049 0.000 1.195 130 P CA 0.194 63.313 63.100 0.030 0.000 0.768 130 P CB 0.484 32.190 31.700 0.010 0.000 0.838 131 K N 0.000 120.429 120.400 0.048 0.000 2.780 131 K HA 0.000 4.321 4.320 0.002 0.000 0.191 131 K CA 0.000 56.321 56.287 0.057 0.000 0.838 131 K CB 0.000 32.530 32.500 0.050 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543