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 2hzv_1_D 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 0.000 175.992 176.000 -0.013 0.000 1.003 2 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 2 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 3 R N 0.266 120.759 120.500 -0.012 0.000 2.528 3 R HA 0.776 5.116 4.340 0.000 0.000 0.271 3 R C -1.039 175.253 176.300 -0.013 0.000 1.056 3 R CA -0.287 55.805 56.100 -0.013 0.000 1.117 3 R CB 1.400 31.693 30.300 -0.011 0.000 1.085 3 R HN 0.383 nan 8.270 nan 0.000 0.530 4 V N 0.952 120.858 119.914 -0.014 0.000 2.950 4 V HA 0.311 4.432 4.120 0.000 0.000 0.295 4 V C -1.170 174.916 176.094 -0.014 0.000 1.297 4 V CA -0.784 61.508 62.300 -0.014 0.000 0.962 4 V CB 2.698 34.512 31.823 -0.016 0.000 1.081 4 V HN 0.821 nan 8.190 nan 0.000 0.432 5 T N 6.058 120.605 114.554 -0.012 0.000 2.791 5 T HA 0.682 5.032 4.350 0.000 0.000 0.288 5 T C -0.264 174.429 174.700 -0.011 0.000 0.999 5 T CA -0.199 61.894 62.100 -0.011 0.000 0.952 5 T CB 0.790 69.653 68.868 -0.009 0.000 0.938 5 T HN 0.660 nan 8.240 nan 0.000 0.444 6 I N 0.225 120.788 120.570 -0.012 0.000 2.863 6 I HA 0.806 4.976 4.170 0.000 0.000 0.311 6 I C -0.574 175.537 176.117 -0.009 0.000 1.026 6 I CA -0.935 60.358 61.300 -0.011 0.000 1.077 6 I CB 2.216 40.208 38.000 -0.013 0.000 1.262 6 I HN 0.362 nan 8.210 nan 0.000 0.461 7 T N 5.227 119.776 114.554 -0.009 0.000 2.786 7 T HA 0.680 5.030 4.350 0.000 0.000 0.283 7 T C -0.295 174.401 174.700 -0.006 0.000 0.992 7 T CA -0.537 61.559 62.100 -0.006 0.000 0.954 7 T CB 1.287 70.151 68.868 -0.006 0.000 0.934 7 T HN 0.436 nan 8.240 nan 0.000 0.440 8 L N 1.804 123.025 121.223 -0.003 0.000 2.354 8 L HA 0.592 4.932 4.340 0.000 0.000 0.264 8 L C -0.070 176.801 176.870 0.002 0.000 1.008 8 L CA -1.358 53.481 54.840 -0.001 0.000 0.819 8 L CB 1.764 43.823 42.059 -0.000 0.000 1.339 8 L HN 0.524 nan 8.230 nan 0.000 0.420 9 D N 0.484 120.886 120.400 0.004 0.000 2.382 9 D HA 0.001 4.641 4.640 0.000 0.000 0.240 9 D C 0.533 176.838 176.300 0.008 0.000 1.146 9 D CA 0.158 54.162 54.000 0.007 0.000 0.897 9 D CB 1.189 41.995 40.800 0.011 0.000 1.197 9 D HN 0.547 nan 8.370 nan 0.000 0.432 10 D N 1.380 121.785 120.400 0.008 0.000 2.106 10 D HA -0.177 4.463 4.640 0.000 0.000 0.191 10 D C 1.250 177.557 176.300 0.013 0.000 0.997 10 D CA 1.332 55.337 54.000 0.009 0.000 0.834 10 D CB 0.079 40.884 40.800 0.008 0.000 0.956 10 D HN 0.467 nan 8.370 nan 0.000 0.448 11 D N 0.368 120.777 120.400 0.015 0.000 2.106 11 D HA -0.155 4.485 4.640 0.000 0.000 0.191 11 D C 2.250 178.563 176.300 0.022 0.000 0.997 11 D CA 0.504 54.516 54.000 0.019 0.000 0.834 11 D CB -0.446 40.368 40.800 0.023 0.000 0.956 11 D HN 0.169 nan 8.370 nan 0.000 0.448 12 L N 0.533 121.769 121.223 0.022 0.000 1.997 12 L HA -0.236 4.104 4.340 0.000 0.000 0.216 12 L C 2.550 179.432 176.870 0.020 0.000 1.074 12 L CA 1.114 55.968 54.840 0.022 0.000 0.763 12 L CB -0.279 41.789 42.059 0.015 0.000 0.890 12 L HN 0.075 nan 8.230 nan 0.000 0.434 13 L N 0.295 121.527 121.223 0.015 0.000 1.990 13 L HA -0.282 4.058 4.340 0.000 0.000 0.213 13 L C 2.432 179.314 176.870 0.019 0.000 1.072 13 L CA 1.956 56.804 54.840 0.014 0.000 0.755 13 L CB -0.711 41.354 42.059 0.010 0.000 0.889 13 L HN 0.307 nan 8.230 nan 0.000 0.432 14 E N -1.193 119.018 120.200 0.019 0.000 2.012 14 E HA -0.242 4.108 4.350 0.000 0.000 0.197 14 E C 1.902 178.517 176.600 0.025 0.000 1.007 14 E CA 2.036 58.448 56.400 0.020 0.000 0.816 14 E CB -0.552 29.158 29.700 0.018 0.000 0.762 14 E HN 0.551 nan 8.360 nan 0.000 0.451 15 T N 2.137 116.707 114.554 0.027 0.000 2.653 15 T HA -0.244 4.106 4.350 0.000 0.000 0.267 15 T C 1.887 176.609 174.700 0.036 0.000 1.037 15 T CA 1.671 63.790 62.100 0.032 0.000 1.159 15 T CB -0.421 68.468 68.868 0.036 0.000 0.859 15 T HN 0.054 nan 8.240 nan 0.000 0.449 16 L N 1.240 122.484 121.223 0.036 0.000 2.005 16 L HA -0.036 4.304 4.340 0.000 0.000 0.207 16 L C 2.049 178.950 176.870 0.051 0.000 1.072 16 L CA 1.914 56.780 54.840 0.042 0.000 0.744 16 L CB -0.817 41.261 42.059 0.032 0.000 0.895 16 L HN 0.048 nan 8.230 nan 0.000 0.433 17 D N -0.501 119.923 120.400 0.041 0.000 2.088 17 D HA -0.199 4.441 4.640 0.000 0.000 0.191 17 D C 2.396 178.728 176.300 0.053 0.000 0.992 17 D CA 1.965 55.993 54.000 0.046 0.000 0.831 17 D CB -0.330 40.489 40.800 0.032 0.000 0.973 17 D HN 0.566 nan 8.370 nan 0.000 0.447 18 S N 1.026 116.749 115.700 0.040 0.000 2.369 18 S HA -0.244 4.226 4.470 0.000 0.000 0.225 18 S C 2.286 176.909 174.600 0.039 0.000 1.043 18 S CA 1.467 59.687 58.200 0.034 0.000 1.074 18 S CB -1.059 62.156 63.200 0.025 0.000 0.962 18 S HN 0.385 nan 8.310 nan 0.000 0.433 19 L N 1.108 122.357 121.223 0.043 0.000 2.187 19 L HA -0.085 4.255 4.340 0.000 0.000 0.213 19 L C 2.237 179.146 176.870 0.064 0.000 1.100 19 L CA 1.694 56.560 54.840 0.043 0.000 0.765 19 L CB -0.424 41.663 42.059 0.048 0.000 0.904 19 L HN 0.364 nan 8.230 nan 0.000 0.437 20 S N -1.059 114.709 115.700 0.113 0.000 2.436 20 S HA -0.159 4.311 4.470 0.000 0.000 0.228 20 S C 1.736 176.429 174.600 0.155 0.000 1.014 20 S CA 0.936 59.278 58.200 0.236 0.000 0.950 20 S CB 0.028 63.385 63.200 0.261 0.000 0.784 20 S HN 0.562 nan 8.310 nan 0.000 0.504 21 Q N 0.999 120.849 119.800 0.083 0.000 2.137 21 Q HA 0.057 4.397 4.340 0.000 0.000 0.198 21 Q C 1.768 177.768 176.000 0.000 0.000 0.960 21 Q CA 0.822 56.654 55.803 0.048 0.000 0.847 21 Q CB 0.044 28.806 28.738 0.039 0.000 0.915 21 Q HN 0.326 nan 8.270 nan 0.000 0.448 22 R N -0.359 120.136 120.500 -0.009 0.000 2.328 22 R HA 0.010 4.350 4.340 0.000 0.000 0.207 22 R C 1.591 177.846 176.300 -0.074 0.000 1.056 22 R CA 0.701 56.783 56.100 -0.030 0.000 1.016 22 R CB 0.139 30.428 30.300 -0.018 0.000 0.872 22 R HN 0.122 nan 8.270 nan 0.000 0.471 23 R N -0.971 119.451 120.500 -0.131 0.000 2.362 23 R HA 0.150 4.490 4.340 0.000 0.000 0.227 23 R C 0.566 176.665 176.300 -0.335 0.000 0.905 23 R CA 0.563 56.503 56.100 -0.267 0.000 1.067 23 R CB 1.059 31.102 30.300 -0.429 0.000 1.078 23 R HN 0.329 nan 8.270 nan 0.000 0.516 24 G N 0.464 109.150 108.800 -0.190 0.000 2.141 24 G HA2 -0.290 3.670 3.960 0.000 0.000 0.231 24 G HA3 -0.290 3.670 3.960 0.000 0.000 0.231 24 G C -0.205 174.684 174.900 -0.018 0.000 0.984 24 G CA -0.437 44.596 45.100 -0.111 0.000 0.660 24 G HN 0.351 nan 8.290 nan 0.000 0.525 25 Y N 1.423 121.725 120.300 0.003 0.000 2.336 25 Y HA 0.280 4.830 4.550 0.000 0.000 0.335 25 Y C 1.700 177.601 175.900 0.003 0.000 1.046 25 Y CA -0.452 57.650 58.100 0.003 0.000 1.198 25 Y CB 0.809 39.271 38.460 0.004 0.000 1.182 25 Y HN 0.272 nan 8.280 nan 0.000 0.502 26 N N 2.263 121.065 118.700 0.169 0.000 2.356 26 N HA -0.055 4.685 4.740 0.000 0.000 0.178 26 N C -0.764 174.778 175.510 0.053 0.000 1.075 26 N CA 0.049 53.150 53.050 0.086 0.000 0.889 26 N CB 0.015 38.538 38.487 0.060 0.000 0.999 26 N HN 0.749 nan 8.380 nan 0.000 0.464 27 N N -0.760 117.960 118.700 0.034 0.000 2.352 27 N HA 0.323 5.063 4.740 0.000 0.000 0.291 27 N C 0.316 175.787 175.510 -0.064 0.000 1.040 27 N CA -0.894 52.148 53.050 -0.013 0.000 0.864 27 N CB 2.568 41.041 38.487 -0.024 0.000 1.440 27 N HN -0.266 nan 8.380 nan 0.000 0.483 28 R N 1.345 121.817 120.500 -0.046 0.000 2.115 28 R HA -0.176 4.164 4.340 0.000 0.000 0.239 28 R C 1.374 177.604 176.300 -0.116 0.000 1.133 28 R CA 2.369 58.428 56.100 -0.067 0.000 0.935 28 R CB -0.474 29.805 30.300 -0.034 0.000 0.853 28 R HN 0.720 nan 8.270 nan 0.000 0.433 29 S N 0.309 115.957 115.700 -0.088 0.000 2.389 29 S HA -0.276 4.194 4.470 0.000 0.000 0.231 29 S C 1.716 176.232 174.600 -0.141 0.000 1.052 29 S CA 1.906 60.051 58.200 -0.092 0.000 1.053 29 S CB -0.310 62.853 63.200 -0.062 0.000 0.886 29 S HN 0.465 nan 8.310 nan 0.000 0.456 30 E N 1.017 121.102 120.200 -0.191 0.000 2.015 30 E HA -0.108 4.242 4.350 0.000 0.000 0.191 30 E C 2.293 178.612 176.600 -0.468 0.000 0.991 30 E CA 0.859 57.096 56.400 -0.271 0.000 0.802 30 E CB -0.375 29.165 29.700 -0.266 0.000 0.759 30 E HN 0.404 nan 8.360 nan 0.000 0.447 31 A N 1.496 123.872 122.820 -0.740 0.000 1.882 31 A HA -0.294 4.026 4.320 0.000 0.000 0.220 31 A C 2.237 179.613 177.584 -0.346 0.000 1.253 31 A CA 2.396 53.891 52.037 -0.902 0.000 0.664 31 A CB -1.238 17.508 19.000 -0.424 0.000 0.838 31 A HN 0.439 nan 8.150 nan 0.000 0.460 32 I N -1.498 118.955 120.570 -0.194 0.000 2.264 32 I HA -0.265 3.905 4.170 0.000 0.000 0.248 32 I C 2.786 178.851 176.117 -0.086 0.000 1.111 32 I CA 1.633 62.875 61.300 -0.097 0.000 1.382 32 I CB -0.356 37.602 38.000 -0.070 0.000 1.060 32 I HN 0.339 nan 8.210 nan 0.000 0.418 33 R N 0.671 121.103 120.500 -0.114 0.000 2.081 33 R HA -0.195 4.145 4.340 0.000 0.000 0.235 33 R C 1.867 178.129 176.300 -0.062 0.000 1.131 33 R CA 1.863 57.914 56.100 -0.081 0.000 0.960 33 R CB -0.190 30.056 30.300 -0.089 0.000 0.856 33 R HN 0.311 nan 8.270 nan 0.000 0.436 34 D N 0.096 120.445 120.400 -0.085 0.000 2.144 34 D HA -0.124 4.516 4.640 0.000 0.000 0.199 34 D C 1.799 178.107 176.300 0.013 0.000 0.984 34 D CA 1.069 55.059 54.000 -0.018 0.000 0.834 34 D CB -0.022 40.797 40.800 0.032 0.000 0.955 34 D HN 0.302 nan 8.370 nan 0.000 0.465 35 I N 0.031 120.604 120.570 0.005 0.000 2.277 35 I HA -0.173 3.997 4.170 0.000 0.000 0.243 35 I C 2.329 178.450 176.117 0.006 0.000 1.094 35 I CA 0.448 61.761 61.300 0.020 0.000 1.393 35 I CB -0.233 37.782 38.000 0.025 0.000 1.078 35 I HN -0.040 nan 8.210 nan 0.000 0.417 36 L N 0.600 121.818 121.223 -0.008 0.000 1.971 36 L HA -0.271 4.069 4.340 0.000 0.000 0.215 36 L C 2.833 179.699 176.870 -0.007 0.000 1.072 36 L CA 1.696 56.530 54.840 -0.011 0.000 0.758 36 L CB -0.643 41.405 42.059 -0.018 0.000 0.889 36 L HN 0.185 nan 8.230 nan 0.000 0.433 37 R N -0.297 120.198 120.500 -0.008 0.000 2.094 37 R HA -0.208 4.132 4.340 0.000 0.000 0.239 37 R C 2.522 178.824 176.300 0.003 0.000 1.137 37 R CA 1.965 58.062 56.100 -0.004 0.000 0.943 37 R CB -0.446 29.852 30.300 -0.003 0.000 0.850 37 R HN 0.337 nan 8.270 nan 0.000 0.433 38 S N -0.530 115.176 115.700 0.009 0.000 2.472 38 S HA -0.170 4.300 4.470 0.000 0.000 0.213 38 S C 1.998 176.602 174.600 0.008 0.000 1.064 38 S CA 1.557 59.766 58.200 0.014 0.000 1.144 38 S CB -0.764 62.451 63.200 0.024 0.000 1.085 38 S HN 0.538 nan 8.310 nan 0.000 0.405 39 A N 1.270 124.095 122.820 0.008 0.000 2.009 39 A HA -0.154 4.166 4.320 0.000 0.000 0.222 39 A C 2.360 179.941 177.584 -0.005 0.000 1.175 39 A CA 1.989 54.027 52.037 0.002 0.000 0.651 39 A CB -1.085 17.917 19.000 0.003 0.000 0.815 39 A HN 0.639 nan 8.150 nan 0.000 0.459 40 L N -1.251 119.969 121.223 -0.005 0.000 2.027 40 L HA -0.172 4.168 4.340 0.000 0.000 0.206 40 L C 3.062 179.928 176.870 -0.007 0.000 1.074 40 L CA 1.252 56.087 54.840 -0.008 0.000 0.745 40 L CB -0.460 41.594 42.059 -0.008 0.000 0.898 40 L HN 0.456 nan 8.230 nan 0.000 0.433 41 A N -0.591 122.227 122.820 -0.004 0.000 1.851 41 A HA -0.235 4.085 4.320 0.000 0.000 0.216 41 A C 1.819 179.401 177.584 -0.004 0.000 1.195 41 A CA 1.740 53.775 52.037 -0.003 0.000 0.622 41 A CB -1.185 17.816 19.000 0.001 0.000 0.831 41 A HN 0.480 nan 8.150 nan 0.000 0.444 42 Q N 0.426 120.224 119.800 -0.003 0.000 2.780 42 Q HA 0.457 4.797 4.340 0.000 0.000 0.234 42 Q C -0.024 175.969 176.000 -0.012 0.000 1.355 42 Q CA 0.709 56.509 55.803 -0.005 0.000 0.919 42 Q CB -0.876 27.861 28.738 -0.001 0.000 1.645 42 Q HN 0.775 nan 8.270 nan 0.000 0.568 43 E N -0.225 119.967 120.200 -0.013 0.000 2.404 43 E HA 0.886 5.236 4.350 0.000 0.000 0.264 43 E C -1.366 175.223 176.600 -0.018 0.000 0.946 43 E CA -0.529 55.860 56.400 -0.020 0.000 0.806 43 E CB 1.977 31.666 29.700 -0.018 0.000 1.334 43 E HN 0.953 nan 8.360 nan 0.000 0.429 44 A N 0.729 123.536 122.820 -0.022 0.000 2.592 44 A HA 0.479 4.799 4.320 0.000 0.000 0.300 44 A C -1.147 176.423 177.584 -0.023 0.000 0.994 44 A CA -0.543 51.483 52.037 -0.018 0.000 0.707 44 A CB 1.195 20.187 19.000 -0.014 0.000 1.273 44 A HN 0.453 nan 8.150 nan 0.000 0.413 45 T N 1.288 115.829 114.554 -0.021 0.000 2.831 45 T HA 0.591 4.941 4.350 0.000 0.000 0.287 45 T C -0.879 173.805 174.700 -0.027 0.000 1.070 45 T CA -0.611 61.473 62.100 -0.027 0.000 1.010 45 T CB 1.331 70.180 68.868 -0.031 0.000 1.264 45 T HN 0.631 nan 8.240 nan 0.000 0.532 46 Q N 2.135 121.910 119.800 -0.041 0.000 2.288 46 Q HA 0.437 4.777 4.340 0.000 0.000 0.258 46 Q C 0.147 176.121 176.000 -0.044 0.000 0.957 46 Q CA -0.096 55.678 55.803 -0.048 0.000 0.919 46 Q CB 0.742 29.435 28.738 -0.075 0.000 1.185 46 Q HN 0.818 nan 8.270 nan 0.000 0.408 47 Q N 1.948 121.733 119.800 -0.025 0.000 2.311 47 Q HA 0.056 4.396 4.340 0.000 0.000 0.272 47 Q C -0.740 175.265 176.000 0.008 0.000 1.012 47 Q CA 0.157 55.962 55.803 0.004 0.000 0.891 47 Q CB -0.096 28.646 28.738 0.007 0.000 1.201 47 Q HN 0.716 nan 8.270 nan 0.000 0.391 48 H N 0.727 119.778 119.070 -0.032 0.000 2.800 48 H HA 0.499 5.055 4.556 0.000 0.000 0.291 48 H C 1.257 176.573 175.328 -0.020 0.000 1.076 48 H CA 1.295 57.326 56.048 -0.030 0.000 1.452 48 H CB 0.593 30.341 29.762 -0.024 0.000 1.461 48 H HN 1.000 nan 8.280 nan 0.000 0.488 49 G N 2.909 111.778 108.800 0.116 0.000 4.332 49 G HA2 -0.185 3.775 3.960 0.000 0.000 0.198 49 G HA3 -0.185 3.775 3.960 0.000 0.000 0.198 49 G C 0.065 174.973 174.900 0.012 0.000 1.460 49 G CA -0.068 45.085 45.100 0.089 0.000 0.900 49 G HN 0.601 nan 8.290 nan 0.000 0.325 50 T N 2.115 116.657 114.554 -0.020 0.000 2.900 50 T HA 0.577 4.927 4.350 0.000 0.000 0.307 50 T C 0.592 175.245 174.700 -0.078 0.000 1.065 50 T CA 1.157 63.231 62.100 -0.043 0.000 1.105 50 T CB 1.195 70.038 68.868 -0.042 0.000 0.979 50 T HN 1.058 nan 8.240 nan 0.000 0.544 51 Q N -0.355 119.389 119.800 -0.093 0.000 2.385 51 Q HA 0.835 5.175 4.340 0.000 0.000 0.262 51 Q C 0.426 176.314 176.000 -0.188 0.000 1.050 51 Q CA -0.451 55.266 55.803 -0.143 0.000 0.903 51 Q CB 1.612 30.265 28.738 -0.142 0.000 1.325 51 Q HN 1.381 nan 8.270 nan 0.000 0.485 52 G N -1.504 107.107 108.800 -0.315 0.000 2.366 52 G HA2 0.392 4.352 3.960 0.000 0.000 0.190 52 G HA3 0.392 4.352 3.960 0.000 0.000 0.190 52 G C -1.639 172.859 174.900 -0.670 0.000 1.299 52 G CA -0.182 44.654 45.100 -0.440 0.000 1.056 52 G HN 0.984 nan 8.290 nan 0.000 0.468 53 F N 1.002 120.932 119.950 -0.032 0.000 2.577 53 F HA 0.887 5.414 4.527 0.000 0.000 0.318 53 F C 0.598 176.382 175.800 -0.027 0.000 1.065 53 F CA -0.082 57.897 58.000 -0.034 0.000 0.929 53 F CB 2.504 41.489 39.000 -0.026 0.000 1.237 53 F HN 0.988 nan 8.300 nan 0.000 0.468 54 A N 0.909 123.841 122.820 0.187 0.000 2.498 54 A HA 0.835 5.155 4.320 0.000 0.000 0.298 54 A C -1.896 175.748 177.584 0.100 0.000 1.075 54 A CA -0.720 51.381 52.037 0.107 0.000 0.714 54 A CB 1.750 20.784 19.000 0.057 0.000 1.299 54 A HN 0.510 nan 8.150 nan 0.000 0.407 55 V N 2.459 122.423 119.914 0.083 0.000 2.289 55 V HA 0.278 4.398 4.120 0.000 0.000 0.272 55 V C -0.680 175.468 176.094 0.091 0.000 1.026 55 V CA -0.218 62.120 62.300 0.064 0.000 0.807 55 V CB 0.753 32.585 31.823 0.014 0.000 1.044 55 V HN 0.744 nan 8.190 nan 0.000 0.443 56 L N 5.950 127.266 121.223 0.155 0.000 2.342 56 L HA 0.584 4.924 4.340 0.000 0.000 0.285 56 L C 0.540 177.575 176.870 0.276 0.000 1.095 56 L CA 0.709 55.696 54.840 0.244 0.000 0.843 56 L CB 0.867 43.122 42.059 0.327 0.000 1.201 56 L HN 0.711 nan 8.230 nan 0.000 0.445 57 S N 4.500 120.338 115.700 0.230 0.000 2.532 57 S HA 0.914 5.384 4.470 0.000 0.000 0.301 57 S C -0.894 173.876 174.600 0.283 0.000 1.083 57 S CA -0.504 57.760 58.200 0.106 0.000 1.025 57 S CB 1.683 64.863 63.200 -0.033 0.000 1.056 57 S HN 0.708 nan 8.310 nan 0.000 0.494 58 Y N -2.014 118.336 120.300 0.083 0.000 2.717 58 Y HA 0.654 5.205 4.550 0.000 0.000 0.345 58 Y C -1.778 174.218 175.900 0.159 0.000 1.187 58 Y CA -1.537 56.641 58.100 0.131 0.000 1.128 58 Y CB 0.103 38.636 38.460 0.121 0.000 1.360 58 Y HN 0.536 nan 8.280 nan 0.000 0.467 59 V N 2.529 122.658 119.914 0.358 0.000 2.850 59 V HA 0.793 4.913 4.120 0.000 0.000 0.315 59 V C -1.037 175.333 176.094 0.460 0.000 1.064 59 V CA -0.662 61.801 62.300 0.272 0.000 0.979 59 V CB 1.622 33.582 31.823 0.228 0.000 1.039 59 V HN 1.082 nan 8.190 nan 0.000 0.452 60 Y N -0.458 119.947 120.300 0.176 0.000 2.661 60 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 60 Y C -1.088 174.905 175.900 0.155 0.000 1.186 60 Y CA -1.251 56.951 58.100 0.169 0.000 1.137 60 Y CB 0.805 39.387 38.460 0.204 0.000 1.354 60 Y HN 0.600 nan 8.280 nan 0.000 0.469 61 E N 2.242 122.556 120.200 0.190 0.000 2.152 61 E HA 0.129 4.479 4.350 0.000 0.000 0.285 61 E C 0.024 176.733 176.600 0.181 0.000 1.043 61 E CA -0.257 56.176 56.400 0.055 0.000 0.839 61 E CB 0.444 30.163 29.700 0.032 0.000 1.069 61 E HN 0.890 nan 8.360 nan 0.000 0.399 62 H N 1.962 121.067 119.070 0.059 0.000 2.521 62 H HA -0.010 4.546 4.556 0.000 0.000 0.286 62 H C 1.057 176.493 175.328 0.181 0.000 1.034 62 H CA 0.766 56.964 56.048 0.250 0.000 1.278 62 H CB 0.336 30.182 29.762 0.139 0.000 1.386 62 H HN 0.391 nan 8.280 nan 0.000 0.567 63 E N 1.633 121.638 120.200 -0.325 0.000 2.060 63 E HA 0.001 4.351 4.350 0.000 0.000 0.189 63 E C 0.381 176.962 176.600 -0.032 0.000 0.974 63 E CA 0.319 56.604 56.400 -0.192 0.000 0.808 63 E CB 0.076 29.608 29.700 -0.279 0.000 0.768 63 E HN 0.525 nan 8.360 nan 0.000 0.453 64 K N 2.413 122.809 120.400 -0.006 0.000 2.472 64 K HA -0.023 4.297 4.320 0.000 0.000 0.280 64 K C 0.062 176.690 176.600 0.046 0.000 1.028 64 K CA 0.151 56.453 56.287 0.026 0.000 1.045 64 K CB 0.108 32.632 32.500 0.041 0.000 0.902 64 K HN 0.175 nan 8.250 nan 0.000 0.478 65 R N 2.385 122.901 120.500 0.027 0.000 2.879 65 R HA -0.283 4.057 4.340 0.000 0.000 0.241 65 R C -1.106 175.216 176.300 0.035 0.000 0.845 65 R CA 0.567 56.681 56.100 0.023 0.000 0.599 65 R CB -2.010 28.297 30.300 0.012 0.000 1.213 65 R HN 0.784 nan 8.270 nan 0.000 0.510 66 D N 0.563 120.991 120.400 0.046 0.000 2.859 66 D HA -0.209 4.431 4.640 0.000 0.000 0.214 66 D C 1.194 177.538 176.300 0.073 0.000 1.250 66 D CA 1.097 55.136 54.000 0.066 0.000 0.635 66 D CB 0.154 40.982 40.800 0.048 0.000 0.961 66 D HN 0.362 nan 8.370 nan 0.000 0.395 67 L N 0.832 122.118 121.223 0.104 0.000 2.027 67 L HA -0.098 4.243 4.340 0.000 0.000 0.206 67 L C 2.521 179.441 176.870 0.083 0.000 1.074 67 L CA 2.297 57.182 54.840 0.076 0.000 0.745 67 L CB -0.992 41.156 42.059 0.148 0.000 0.898 67 L HN 0.263 nan 8.230 nan 0.000 0.433 68 A N -1.577 121.406 122.820 0.271 0.000 1.841 68 A HA -0.279 4.041 4.320 0.000 0.000 0.216 68 A C 2.531 180.218 177.584 0.173 0.000 1.199 68 A CA 2.321 54.553 52.037 0.325 0.000 0.621 68 A CB -1.353 17.885 19.000 0.397 0.000 0.835 68 A HN 0.446 nan 8.150 nan 0.000 0.445 69 S N -1.144 114.639 115.700 0.139 0.000 2.387 69 S HA -0.224 4.246 4.470 0.000 0.000 0.230 69 S C 2.211 176.851 174.600 0.068 0.000 1.035 69 S CA 1.806 60.062 58.200 0.093 0.000 1.014 69 S CB -0.382 62.862 63.200 0.072 0.000 0.836 69 S HN 0.604 nan 8.310 nan 0.000 0.466 70 R N 0.424 120.952 120.500 0.047 0.000 2.057 70 R HA 0.073 4.413 4.340 0.000 0.000 0.229 70 R C 2.274 178.573 176.300 -0.003 0.000 1.136 70 R CA 1.470 57.579 56.100 0.014 0.000 0.952 70 R CB -0.464 29.829 30.300 -0.012 0.000 0.848 70 R HN 0.432 nan 8.270 nan 0.000 0.430 71 I N 1.290 121.832 120.570 -0.047 0.000 2.236 71 I HA -0.319 3.851 4.170 0.000 0.000 0.249 71 I C 2.277 178.412 176.117 0.031 0.000 1.102 71 I CA 1.407 62.652 61.300 -0.091 0.000 1.365 71 I CB -0.335 37.549 38.000 -0.194 0.000 1.051 71 I HN 0.111 nan 8.210 nan 0.000 0.420 72 V N 0.184 120.167 119.914 0.115 0.000 2.237 72 V HA -0.278 3.842 4.120 0.000 0.000 0.245 72 V C 2.519 178.788 176.094 0.291 0.000 1.046 72 V CA 2.242 64.683 62.300 0.235 0.000 1.007 72 V CB -0.899 31.058 31.823 0.224 0.000 0.638 72 V HN 0.363 nan 8.190 nan 0.000 0.445 73 S N 0.046 115.858 115.700 0.186 0.000 2.359 73 S HA -0.278 4.192 4.470 0.000 0.000 0.223 73 S C 2.092 176.831 174.600 0.231 0.000 1.039 73 S CA 2.200 60.515 58.200 0.192 0.000 1.042 73 S CB -0.708 62.554 63.200 0.104 0.000 0.915 73 S HN 0.706 nan 8.310 nan 0.000 0.439 74 T N 2.290 116.920 114.554 0.126 0.000 2.680 74 T HA -0.236 4.114 4.350 0.000 0.000 0.268 74 T C 1.923 176.772 174.700 0.249 0.000 1.033 74 T CA 1.721 63.873 62.100 0.086 0.000 1.152 74 T CB -0.371 68.436 68.868 -0.102 0.000 0.859 74 T HN 0.500 nan 8.240 nan 0.000 0.452 75 Q N -0.584 119.377 119.800 0.268 0.000 2.062 75 Q HA -0.029 4.311 4.340 0.000 0.000 0.196 75 Q C 2.269 178.529 176.000 0.434 0.000 0.967 75 Q CA 0.813 56.910 55.803 0.489 0.000 0.832 75 Q CB -0.123 28.844 28.738 0.381 0.000 0.899 75 Q HN 0.638 nan 8.270 nan 0.000 0.442 76 H N -0.387 118.869 119.070 0.310 0.000 2.518 76 H HA -0.125 4.431 4.556 0.000 0.000 0.292 76 H C 1.870 177.375 175.328 0.295 0.000 1.068 76 H CA 1.035 57.238 56.048 0.258 0.000 1.275 76 H CB 0.189 30.027 29.762 0.126 0.000 1.375 76 H HN 0.357 nan 8.280 nan 0.000 0.563 77 H N 0.446 119.684 119.070 0.279 0.000 2.363 77 H HA -0.079 4.477 4.556 0.000 0.000 0.301 77 H C 0.455 175.772 175.328 -0.020 0.000 1.074 77 H CA 1.058 57.153 56.048 0.078 0.000 1.354 77 H CB 0.389 30.107 29.762 -0.073 0.000 1.397 77 H HN 0.492 nan 8.280 nan 0.000 0.516 78 H N 0.248 119.503 119.070 0.307 0.000 2.539 78 H HA 0.066 4.622 4.556 0.000 0.000 0.293 78 H C 1.345 176.699 175.328 0.043 0.000 1.156 78 H CA -0.090 56.045 56.048 0.144 0.000 1.012 78 H CB -0.391 29.491 29.762 0.199 0.000 1.600 78 H HN 0.476 nan 8.280 nan 0.000 0.538 79 H N -0.625 118.509 119.070 0.107 0.000 2.568 79 H HA -0.062 4.494 4.556 0.000 0.000 0.281 79 H C -0.564 174.759 175.328 -0.009 0.000 1.028 79 H CA 0.896 56.947 56.048 0.004 0.000 1.199 79 H CB -0.114 29.624 29.762 -0.040 0.000 1.352 79 H HN 0.420 nan 8.280 nan 0.000 0.605 80 D N 0.415 120.618 120.400 -0.330 0.000 2.427 80 D HA 0.145 4.785 4.640 0.000 0.000 0.224 80 D C 0.862 177.082 176.300 -0.134 0.000 1.157 80 D CA -0.029 53.818 54.000 -0.256 0.000 0.828 80 D CB 0.562 41.185 40.800 -0.294 0.000 0.974 80 D HN 0.229 nan 8.370 nan 0.000 0.498 81 L N -0.625 120.522 121.223 -0.126 0.000 3.360 81 L HA 0.294 4.634 4.340 0.000 0.000 0.303 81 L C -0.259 176.460 176.870 -0.252 0.000 1.218 81 L CA 0.174 54.899 54.840 -0.192 0.000 1.059 81 L CB 1.133 43.038 42.059 -0.257 0.000 1.468 81 L HN -0.141 nan 8.230 nan 0.000 0.614 82 S N -1.222 114.383 115.700 -0.159 0.000 2.456 82 S HA 0.451 4.921 4.470 0.000 0.000 0.316 82 S C 0.993 175.583 174.600 -0.018 0.000 1.089 82 S CA -0.456 57.680 58.200 -0.107 0.000 1.101 82 S CB 1.376 64.551 63.200 -0.042 0.000 0.995 82 S HN 0.004 nan 8.310 nan 0.000 0.468 83 V N 4.079 123.998 119.914 0.009 0.000 2.302 83 V HA 0.366 4.486 4.120 0.000 0.000 0.243 83 V C 1.067 177.178 176.094 0.027 0.000 1.036 83 V CA 1.625 63.946 62.300 0.034 0.000 1.020 83 V CB -0.722 31.130 31.823 0.048 0.000 0.657 83 V HN 1.004 nan 8.190 nan 0.000 0.453 84 A N -0.894 121.943 122.820 0.029 0.000 2.522 84 A HA 0.628 4.949 4.320 0.000 0.000 0.291 84 A C -0.507 177.109 177.584 0.053 0.000 1.039 84 A CA 0.214 52.273 52.037 0.037 0.000 0.643 84 A CB 1.146 20.159 19.000 0.021 0.000 1.310 84 A HN 0.398 nan 8.150 nan 0.000 0.436 85 T N -1.190 113.404 114.554 0.067 0.000 2.952 85 T HA 0.614 4.964 4.350 0.000 0.000 0.305 85 T C -1.318 173.418 174.700 0.060 0.000 1.064 85 T CA -0.476 61.671 62.100 0.078 0.000 1.008 85 T CB 1.216 70.166 68.868 0.138 0.000 1.078 85 T HN 1.903 nan 8.240 nan 0.000 0.459 86 L N 3.074 124.311 121.223 0.024 0.000 2.296 86 L HA 0.662 5.002 4.340 0.000 0.000 0.286 86 L C -0.533 176.342 176.870 0.008 0.000 1.023 86 L CA -0.325 54.522 54.840 0.011 0.000 0.812 86 L CB 1.137 43.183 42.059 -0.022 0.000 1.223 86 L HN 0.999 nan 8.230 nan 0.000 0.421 87 H N 3.120 122.136 119.070 -0.089 0.000 2.533 87 H HA 0.821 5.378 4.556 0.000 0.000 0.343 87 H C -1.456 173.722 175.328 -0.251 0.000 1.160 87 H CA -0.916 55.050 56.048 -0.137 0.000 1.218 87 H CB 1.835 31.541 29.762 -0.094 0.000 1.566 87 H HN 0.454 nan 8.280 nan 0.000 0.522 88 V N 4.841 124.790 119.914 0.059 0.000 2.559 88 V HA 0.069 4.189 4.120 0.000 0.000 0.289 88 V C -0.997 175.102 176.094 0.009 0.000 1.036 88 V CA -0.872 61.384 62.300 -0.073 0.000 0.887 88 V CB 1.039 32.813 31.823 -0.081 0.000 1.022 88 V HN 0.842 nan 8.190 nan 0.000 0.442 89 H N 5.913 125.067 119.070 0.140 0.000 3.086 89 H HA 0.240 4.796 4.556 0.000 0.000 0.265 89 H C 1.227 176.554 175.328 -0.001 0.000 1.092 89 H CA -0.125 55.954 56.048 0.052 0.000 1.487 89 H CB 0.703 30.427 29.762 -0.063 0.000 1.514 89 H HN 0.761 nan 8.280 nan 0.000 0.497 90 I N 0.083 120.714 120.570 0.101 0.000 3.684 90 I HA 0.054 4.224 4.170 0.000 0.000 0.304 90 I C -0.246 175.903 176.117 0.053 0.000 1.278 90 I CA -0.188 61.140 61.300 0.046 0.000 1.272 90 I CB -0.278 37.730 38.000 0.014 0.000 1.029 90 I HN 0.435 nan 8.210 nan 0.000 0.458 91 N N -1.770 116.970 118.700 0.066 0.000 4.149 91 N HA -0.036 4.704 4.740 0.000 0.000 0.231 91 N C 0.031 175.584 175.510 0.072 0.000 1.279 91 N CA -0.580 52.516 53.050 0.078 0.000 0.757 91 N CB 0.173 38.725 38.487 0.108 0.000 1.534 91 N HN -0.073 nan 8.380 nan 0.000 0.414 92 H N -1.067 118.035 119.070 0.053 0.000 2.390 92 H HA -0.036 4.520 4.556 0.000 0.000 0.298 92 H C 0.260 175.678 175.328 0.150 0.000 1.106 92 H CA 2.493 58.584 56.048 0.072 0.000 1.297 92 H CB 0.013 29.801 29.762 0.044 0.000 1.375 92 H HN 0.530 nan 8.280 nan 0.000 0.509 93 D N -0.478 120.047 120.400 0.208 0.000 2.431 93 D HA 0.013 4.653 4.640 0.000 0.000 0.235 93 D C 0.062 176.425 176.300 0.105 0.000 0.980 93 D CA 0.319 54.377 54.000 0.096 0.000 0.912 93 D CB 0.043 40.855 40.800 0.021 0.000 1.056 93 D HN 0.280 nan 8.370 nan 0.000 0.494 94 D N 0.078 120.533 120.400 0.091 0.000 2.283 94 D HA 0.320 4.960 4.640 0.000 0.000 0.248 94 D C -0.269 176.036 176.300 0.009 0.000 1.072 94 D CA -0.111 53.908 54.000 0.032 0.000 0.929 94 D CB 1.616 42.435 40.800 0.032 0.000 1.182 94 D HN -0.018 nan 8.370 nan 0.000 0.433 95 C N 0.971 120.169 119.300 -0.171 0.000 2.698 95 C HA 0.547 5.007 4.460 0.000 0.000 0.309 95 C C -1.035 173.761 174.990 -0.323 0.000 1.186 95 C CA -0.768 58.105 59.018 -0.242 0.000 1.474 95 C CB 1.243 28.694 27.740 -0.483 0.000 2.020 95 C HN 0.522 nan 8.230 nan 0.000 0.474 96 L N 3.228 124.262 121.223 -0.315 0.000 2.324 96 L HA 0.550 4.890 4.340 0.000 0.000 0.274 96 L C -0.214 176.401 176.870 -0.425 0.000 1.012 96 L CA 0.469 55.140 54.840 -0.283 0.000 0.859 96 L CB 0.314 42.273 42.059 -0.166 0.000 1.224 96 L HN 0.703 nan 8.230 nan 0.000 0.429 97 E N 4.775 124.642 120.200 -0.555 0.000 2.222 97 E HA 0.577 4.927 4.350 0.000 0.000 0.272 97 E C -1.049 175.214 176.600 -0.561 0.000 0.982 97 E CA -0.675 55.386 56.400 -0.565 0.000 0.842 97 E CB 2.411 31.792 29.700 -0.532 0.000 1.144 97 E HN 0.531 nan 8.360 nan 0.000 0.397 98 I N 1.719 122.125 120.570 -0.274 0.000 2.500 98 I HA 0.365 4.535 4.170 0.000 0.000 0.286 98 I C -0.885 175.221 176.117 -0.019 0.000 1.063 98 I CA -0.528 60.689 61.300 -0.139 0.000 1.062 98 I CB 1.868 39.806 38.000 -0.103 0.000 1.223 98 I HN 0.439 nan 8.210 nan 0.000 0.435 99 A N 6.414 129.285 122.820 0.085 0.000 2.303 99 A HA 0.791 5.111 4.320 0.000 0.000 0.320 99 A C -0.646 177.006 177.584 0.113 0.000 1.192 99 A CA -0.537 51.591 52.037 0.152 0.000 0.821 99 A CB 1.196 20.387 19.000 0.318 0.000 1.188 99 A HN 0.417 nan 8.150 nan 0.000 0.492 100 V N 4.140 124.095 119.914 0.068 0.000 2.407 100 V HA 0.403 4.523 4.120 0.000 0.000 0.278 100 V C -0.031 176.091 176.094 0.048 0.000 1.037 100 V CA -0.051 62.277 62.300 0.047 0.000 0.900 100 V CB 0.737 32.562 31.823 0.002 0.000 0.983 100 V HN 0.743 nan 8.190 nan 0.000 0.459 101 L N 4.637 125.897 121.223 0.061 0.000 2.341 101 L HA 0.747 5.087 4.340 0.000 0.000 0.267 101 L C -0.374 176.551 176.870 0.092 0.000 1.009 101 L CA -0.796 54.036 54.840 -0.012 0.000 0.819 101 L CB 2.100 44.086 42.059 -0.121 0.000 1.323 101 L HN 0.570 nan 8.230 nan 0.000 0.425 102 K N 1.171 121.565 120.400 -0.010 0.000 2.553 102 K HA 0.719 5.039 4.320 0.000 0.000 0.250 102 K C -0.770 175.728 176.600 -0.171 0.000 0.953 102 K CA -0.110 56.125 56.287 -0.086 0.000 0.800 102 K CB 2.228 34.761 32.500 0.055 0.000 1.243 102 K HN 0.860 nan 8.250 nan 0.000 0.435 103 G N 2.511 111.174 108.800 -0.228 0.000 2.373 103 G HA2 -0.033 3.927 3.960 0.000 0.000 0.250 103 G HA3 -0.033 3.927 3.960 0.000 0.000 0.250 103 G C -1.407 173.396 174.900 -0.162 0.000 1.304 103 G CA -0.415 44.579 45.100 -0.176 0.000 0.948 103 G HN 0.634 nan 8.290 nan 0.000 0.474 107 D N 1.238 121.558 120.400 -0.132 0.000 2.149 107 D HA -0.151 4.489 4.640 0.000 0.000 0.194 107 D C 2.712 179.023 176.300 0.018 0.000 1.001 107 D CA 1.716 55.777 54.000 0.103 0.000 0.849 107 D CB -0.296 40.543 40.800 0.066 0.000 0.939 107 D HN 0.192 nan 8.370 nan 0.000 0.449 108 V N 1.399 121.259 119.914 -0.091 0.000 2.215 108 V HA -0.295 3.825 4.120 0.000 0.000 0.249 108 V C 2.676 178.772 176.094 0.003 0.000 1.054 108 V CA 1.793 64.047 62.300 -0.078 0.000 1.012 108 V CB -0.603 31.162 31.823 -0.097 0.000 0.639 108 V HN 0.186 nan 8.190 nan 0.000 0.448 109 Q N -0.847 118.905 119.800 -0.079 0.000 2.103 109 Q HA -0.270 4.070 4.340 0.000 0.000 0.213 109 Q C 2.181 178.158 176.000 -0.038 0.000 1.008 109 Q CA 2.288 58.038 55.803 -0.088 0.000 0.879 109 Q CB -0.638 27.983 28.738 -0.196 0.000 0.946 109 Q HN 0.743 nan 8.270 nan 0.000 0.413 110 H N -0.659 118.422 119.070 0.017 0.000 2.340 110 H HA -0.174 4.383 4.556 0.000 0.000 0.294 110 H C 1.885 177.224 175.328 0.019 0.000 1.056 110 H CA 1.604 57.667 56.048 0.025 0.000 1.185 110 H CB -1.228 28.561 29.762 0.046 0.000 1.379 110 H HN 0.319 nan 8.280 nan 0.000 0.540 111 F N 1.448 121.363 119.950 -0.058 0.000 2.135 111 F HA -0.348 4.179 4.527 0.000 0.000 0.300 111 F C 2.501 178.229 175.800 -0.121 0.000 1.074 111 F CA 1.835 59.703 58.000 -0.221 0.000 1.262 111 F CB -0.534 38.252 39.000 -0.358 0.000 1.013 111 F HN 0.197 nan 8.300 nan 0.000 0.489 112 A N 0.233 123.174 122.820 0.201 0.000 1.865 112 A HA -0.223 4.097 4.320 0.000 0.000 0.217 112 A C 2.065 179.596 177.584 -0.088 0.000 1.191 112 A CA 1.996 54.076 52.037 0.072 0.000 0.623 112 A CB -1.143 17.918 19.000 0.101 0.000 0.826 112 A HN 0.529 nan 8.150 nan 0.000 0.444 113 D N 0.091 120.464 120.400 -0.046 0.000 2.219 113 D HA -0.107 4.533 4.640 0.000 0.000 0.205 113 D C 0.783 177.013 176.300 -0.117 0.000 0.970 113 D CA 1.020 54.981 54.000 -0.066 0.000 0.851 113 D CB -0.452 40.339 40.800 -0.014 0.000 0.943 113 D HN 0.369 nan 8.370 nan 0.000 0.488 114 D N 0.255 120.569 120.400 -0.144 0.000 2.403 114 D HA -0.063 4.577 4.640 0.000 0.000 0.227 114 D C 1.675 177.799 176.300 -0.293 0.000 0.995 114 D CA 0.251 54.138 54.000 -0.188 0.000 0.928 114 D CB 0.720 41.402 40.800 -0.197 0.000 0.887 114 D HN 0.151 nan 8.370 nan 0.000 0.529 115 V N -0.121 119.581 119.914 -0.353 0.000 3.430 115 V HA 0.009 4.129 4.120 0.000 0.000 0.211 115 V C 2.395 178.277 176.094 -0.354 0.000 1.173 115 V CA -0.220 61.807 62.300 -0.455 0.000 1.310 115 V CB -0.350 31.065 31.823 -0.680 0.000 1.361 115 V HN -0.034 nan 8.190 nan 0.000 0.512 116 I N 1.615 121.996 120.570 -0.315 0.000 2.161 116 I HA -0.397 3.773 4.170 0.000 0.000 0.246 116 I C 2.693 178.735 176.117 -0.126 0.000 1.048 116 I CA 2.193 63.381 61.300 -0.187 0.000 1.314 116 I CB -0.769 37.172 38.000 -0.098 0.000 1.014 116 I HN 0.431 nan 8.210 nan 0.000 0.418 117 A N 0.109 122.860 122.820 -0.115 0.000 1.908 117 A HA -0.177 4.143 4.320 0.000 0.000 0.218 117 A C 1.300 178.837 177.584 -0.078 0.000 1.181 117 A CA 1.029 53.017 52.037 -0.081 0.000 0.627 117 A CB -0.620 18.338 19.000 -0.070 0.000 0.818 117 A HN 0.505 nan 8.150 nan 0.000 0.445 118 Q N -0.017 119.721 119.800 -0.103 0.000 2.431 118 Q HA -0.109 4.231 4.340 0.000 0.000 0.349 118 Q C 0.263 176.233 176.000 -0.051 0.000 1.119 118 Q CA 0.386 56.138 55.803 -0.085 0.000 1.065 118 Q CB 0.238 28.904 28.738 -0.120 0.000 1.149 118 Q HN 0.552 nan 8.270 nan 0.000 0.403 119 R N 0.829 121.309 120.500 -0.033 0.000 2.351 119 R HA 0.231 4.571 4.340 0.000 0.000 0.318 119 R C 0.456 176.760 176.300 0.007 0.000 1.055 119 R CA 1.011 57.102 56.100 -0.015 0.000 0.968 119 R CB -0.132 30.161 30.300 -0.013 0.000 0.974 119 R HN 0.890 nan 8.270 nan 0.000 0.439 120 G N 2.535 111.349 108.800 0.023 0.000 2.173 120 G HA2 -0.174 3.786 3.960 0.000 0.000 0.174 120 G HA3 -0.174 3.786 3.960 0.000 0.000 0.174 120 G C -0.612 174.364 174.900 0.126 0.000 1.025 120 G CA -0.180 44.960 45.100 0.067 0.000 0.706 120 G HN 0.529 nan 8.290 nan 0.000 0.499 121 V N 0.611 120.578 119.914 0.088 0.000 2.658 121 V HA 0.372 4.492 4.120 0.000 0.000 0.259 121 V C 0.432 176.577 176.094 0.085 0.000 0.933 121 V CA -0.963 61.419 62.300 0.136 0.000 0.871 121 V CB 0.583 32.405 31.823 -0.001 0.000 1.062 121 V HN 0.482 nan 8.190 nan 0.000 0.479 122 R N 1.528 122.082 120.500 0.090 0.000 2.543 122 R HA 0.633 4.973 4.340 0.000 0.000 0.268 122 R C 0.786 177.088 176.300 0.005 0.000 1.067 122 R CA -0.590 55.452 56.100 -0.097 0.000 1.142 122 R CB 0.116 30.236 30.300 -0.300 0.000 1.110 122 R HN 0.664 nan 8.270 nan 0.000 0.549 123 H N -2.254 116.877 119.070 0.102 0.000 2.899 123 H HA -0.145 4.411 4.556 0.000 0.000 0.282 123 H C 0.516 175.942 175.328 0.163 0.000 1.198 123 H CA 0.573 56.691 56.048 0.118 0.000 1.140 123 H CB -1.963 27.866 29.762 0.112 0.000 1.317 123 H HN 0.895 nan 8.280 nan 0.000 0.375 124 G N -0.254 108.665 108.800 0.198 0.000 2.647 124 G HA2 0.226 4.187 3.960 0.000 0.000 0.234 124 G HA3 0.226 4.187 3.960 0.000 0.000 0.234 124 G C -0.254 174.800 174.900 0.256 0.000 1.252 124 G CA 0.690 45.915 45.100 0.208 0.000 0.846 124 G HN 0.704 nan 8.290 nan 0.000 0.589 125 H N -0.083 119.068 119.070 0.135 0.000 3.156 125 H HA 0.304 4.860 4.556 0.000 0.000 0.319 125 H C -1.839 173.552 175.328 0.104 0.000 1.067 125 H CA -0.999 55.111 56.048 0.103 0.000 1.417 125 H CB 1.175 30.998 29.762 0.102 0.000 2.050 125 H HN 0.562 nan 8.280 nan 0.000 0.473 126 L N 4.230 125.722 121.223 0.448 0.000 2.313 126 L HA 0.466 4.806 4.340 0.000 0.000 0.283 126 L C -0.876 176.211 176.870 0.361 0.000 1.013 126 L CA -0.279 54.751 54.840 0.318 0.000 0.816 126 L CB 1.561 43.711 42.059 0.152 0.000 1.236 126 L HN 0.683 nan 8.230 nan 0.000 0.419 127 Q N 3.609 123.549 119.800 0.234 0.000 2.337 127 Q HA 0.603 4.943 4.340 0.000 0.000 0.266 127 Q C -1.451 174.612 176.000 0.105 0.000 1.023 127 Q CA -0.238 55.669 55.803 0.174 0.000 0.829 127 Q CB 1.672 30.457 28.738 0.079 0.000 1.306 127 Q HN 0.840 nan 8.270 nan 0.000 0.449 128 C N 3.218 122.569 119.300 0.084 0.000 2.470 128 C HA 0.714 5.174 4.460 0.000 0.000 0.341 128 C C -0.639 174.387 174.990 0.060 0.000 1.190 128 C CA -0.770 58.284 59.018 0.060 0.000 1.904 128 C CB 0.660 28.419 27.740 0.032 0.000 2.354 128 C HN 0.823 nan 8.230 nan 0.000 0.509 129 L N 3.246 124.509 121.223 0.067 0.000 2.490 129 L HA 0.286 4.626 4.340 0.000 0.000 0.261 129 L C -2.417 174.489 176.870 0.060 0.000 1.232 129 L CA -0.850 54.035 54.840 0.076 0.000 0.892 129 L CB 1.227 43.357 42.059 0.118 0.000 1.085 129 L HN 0.493 nan 8.230 nan 0.000 0.491 130 P HA 0.271 nan 4.420 nan 0.000 0.279 130 P C 0.031 177.326 177.300 -0.008 0.000 1.239 130 P CA -0.176 62.914 63.100 -0.017 0.000 0.789 130 P CB 1.209 32.896 31.700 -0.021 0.000 0.933 131 K N 0.000 120.379 120.400 -0.035 0.000 2.780 131 K HA 0.000 4.320 4.320 0.000 0.000 0.191 131 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 131 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543