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_B 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 0.000 175.994 176.000 -0.009 0.000 1.003 2 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 2 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 3 R N 0.276 120.771 120.500 -0.008 0.000 2.528 3 R HA 0.787 5.127 4.340 0.000 0.000 0.271 3 R C -1.062 175.232 176.300 -0.009 0.000 1.056 3 R CA -0.318 55.776 56.100 -0.009 0.000 1.117 3 R CB 1.451 31.747 30.300 -0.008 0.000 1.085 3 R HN 0.386 nan 8.270 nan 0.000 0.530 4 V N 0.884 120.792 119.914 -0.010 0.000 2.950 4 V HA 0.320 4.440 4.120 0.000 0.000 0.295 4 V C -1.198 174.890 176.094 -0.010 0.000 1.297 4 V CA -0.755 61.539 62.300 -0.010 0.000 0.962 4 V CB 2.745 34.561 31.823 -0.011 0.000 1.081 4 V HN 0.819 nan 8.190 nan 0.000 0.432 5 T N 6.022 120.571 114.554 -0.008 0.000 2.791 5 T HA 0.663 5.013 4.350 0.000 0.000 0.288 5 T C -0.274 174.422 174.700 -0.008 0.000 0.999 5 T CA -0.191 61.904 62.100 -0.008 0.000 0.952 5 T CB 0.753 69.617 68.868 -0.007 0.000 0.938 5 T HN 0.659 nan 8.240 nan 0.000 0.444 6 I N 0.326 120.891 120.570 -0.008 0.000 2.822 6 I HA 0.819 4.989 4.170 0.000 0.000 0.312 6 I C -0.578 175.535 176.117 -0.006 0.000 1.011 6 I CA -0.900 60.396 61.300 -0.008 0.000 1.105 6 I CB 2.181 40.176 38.000 -0.008 0.000 1.291 6 I HN 0.361 nan 8.210 nan 0.000 0.474 7 T N 5.028 119.578 114.554 -0.006 0.000 2.792 7 T HA 0.690 5.040 4.350 0.000 0.000 0.280 7 T C -0.319 174.378 174.700 -0.005 0.000 0.990 7 T CA -0.538 61.559 62.100 -0.005 0.000 0.960 7 T CB 1.416 70.281 68.868 -0.006 0.000 0.939 7 T HN 0.448 nan 8.240 nan 0.000 0.439 8 L N 1.693 122.914 121.223 -0.003 0.000 2.354 8 L HA 0.600 4.940 4.340 0.000 0.000 0.264 8 L C -0.157 176.712 176.870 -0.001 0.000 1.008 8 L CA -1.360 53.479 54.840 -0.002 0.000 0.819 8 L CB 1.765 43.825 42.059 0.001 0.000 1.339 8 L HN 0.519 nan 8.230 nan 0.000 0.420 9 D N 0.407 120.807 120.400 -0.001 0.000 2.399 9 D HA 0.016 4.656 4.640 0.000 0.000 0.241 9 D C 0.499 176.802 176.300 0.005 0.000 1.133 9 D CA 0.140 54.141 54.000 0.001 0.000 0.890 9 D CB 1.235 42.035 40.800 0.000 0.000 1.201 9 D HN 0.546 nan 8.370 nan 0.000 0.432 10 D N 1.576 121.979 120.400 0.005 0.000 2.103 10 D HA -0.186 4.454 4.640 0.000 0.000 0.190 10 D C 1.268 177.574 176.300 0.011 0.000 0.997 10 D CA 1.387 55.391 54.000 0.007 0.000 0.833 10 D CB 0.067 40.870 40.800 0.006 0.000 0.961 10 D HN 0.478 nan 8.370 nan 0.000 0.447 11 D N 0.406 120.813 120.400 0.012 0.000 2.127 11 D HA -0.176 4.464 4.640 0.000 0.000 0.190 11 D C 2.253 178.565 176.300 0.020 0.000 1.000 11 D CA 0.578 54.588 54.000 0.017 0.000 0.839 11 D CB -0.522 40.290 40.800 0.019 0.000 0.955 11 D HN 0.163 nan 8.370 nan 0.000 0.446 12 L N 0.476 121.710 121.223 0.019 0.000 1.997 12 L HA -0.245 4.095 4.340 0.000 0.000 0.216 12 L C 2.582 179.465 176.870 0.021 0.000 1.074 12 L CA 1.184 56.037 54.840 0.022 0.000 0.763 12 L CB -0.288 41.780 42.059 0.015 0.000 0.890 12 L HN 0.085 nan 8.230 nan 0.000 0.434 13 L N 0.135 121.367 121.223 0.016 0.000 2.042 13 L HA -0.261 4.079 4.340 0.000 0.000 0.210 13 L C 2.385 179.266 176.870 0.019 0.000 1.076 13 L CA 1.858 56.707 54.840 0.015 0.000 0.749 13 L CB -0.580 41.486 42.059 0.010 0.000 0.893 13 L HN 0.306 nan 8.230 nan 0.000 0.432 14 E N -1.185 119.026 120.200 0.019 0.000 2.006 14 E HA -0.199 4.151 4.350 0.000 0.000 0.192 14 E C 1.922 178.537 176.600 0.025 0.000 0.993 14 E CA 1.841 58.253 56.400 0.020 0.000 0.808 14 E CB -0.495 29.216 29.700 0.018 0.000 0.764 14 E HN 0.516 nan 8.360 nan 0.000 0.449 15 T N 2.287 116.857 114.554 0.026 0.000 2.653 15 T HA -0.244 4.106 4.350 0.000 0.000 0.267 15 T C 1.911 176.633 174.700 0.035 0.000 1.037 15 T CA 1.653 63.771 62.100 0.030 0.000 1.159 15 T CB -0.420 68.468 68.868 0.034 0.000 0.859 15 T HN 0.050 nan 8.240 nan 0.000 0.449 16 L N 1.199 122.444 121.223 0.036 0.000 2.005 16 L HA -0.038 4.302 4.340 0.000 0.000 0.207 16 L C 2.071 178.972 176.870 0.050 0.000 1.072 16 L CA 1.919 56.784 54.840 0.043 0.000 0.744 16 L CB -0.759 41.320 42.059 0.034 0.000 0.895 16 L HN 0.044 nan 8.230 nan 0.000 0.433 17 D N -0.588 119.836 120.400 0.041 0.000 2.092 17 D HA -0.187 4.453 4.640 0.000 0.000 0.193 17 D C 2.402 178.734 176.300 0.053 0.000 0.994 17 D CA 1.829 55.857 54.000 0.046 0.000 0.828 17 D CB -0.215 40.604 40.800 0.032 0.000 0.963 17 D HN 0.576 nan 8.370 nan 0.000 0.450 18 S N 0.940 116.664 115.700 0.040 0.000 2.359 18 S HA -0.220 4.250 4.470 0.000 0.000 0.223 18 S C 2.286 176.909 174.600 0.039 0.000 1.039 18 S CA 1.224 59.445 58.200 0.034 0.000 1.042 18 S CB -1.007 62.208 63.200 0.025 0.000 0.915 18 S HN 0.373 nan 8.310 nan 0.000 0.439 19 L N 1.173 122.421 121.223 0.043 0.000 2.187 19 L HA -0.088 4.252 4.340 0.000 0.000 0.213 19 L C 2.248 179.159 176.870 0.068 0.000 1.100 19 L CA 1.672 56.538 54.840 0.044 0.000 0.765 19 L CB -0.447 41.640 42.059 0.047 0.000 0.904 19 L HN 0.352 nan 8.230 nan 0.000 0.437 20 S N -0.993 114.776 115.700 0.116 0.000 2.436 20 S HA -0.175 4.295 4.470 0.000 0.000 0.228 20 S C 1.747 176.447 174.600 0.166 0.000 1.014 20 S CA 1.037 59.382 58.200 0.241 0.000 0.950 20 S CB -0.010 63.340 63.200 0.251 0.000 0.784 20 S HN 0.563 nan 8.310 nan 0.000 0.504 21 Q N 0.992 120.846 119.800 0.089 0.000 2.096 21 Q HA 0.049 4.389 4.340 0.000 0.000 0.197 21 Q C 1.809 177.813 176.000 0.006 0.000 0.964 21 Q CA 0.837 56.672 55.803 0.054 0.000 0.838 21 Q CB 0.035 28.798 28.738 0.042 0.000 0.906 21 Q HN 0.331 nan 8.270 nan 0.000 0.444 22 R N -0.337 120.160 120.500 -0.005 0.000 2.328 22 R HA -0.000 4.340 4.340 0.000 0.000 0.207 22 R C 1.551 177.809 176.300 -0.070 0.000 1.056 22 R CA 0.748 56.832 56.100 -0.027 0.000 1.016 22 R CB 0.135 30.425 30.300 -0.016 0.000 0.872 22 R HN 0.128 nan 8.270 nan 0.000 0.471 23 R N -0.977 119.449 120.500 -0.124 0.000 2.362 23 R HA 0.156 4.496 4.340 0.000 0.000 0.227 23 R C 0.567 176.664 176.300 -0.338 0.000 0.905 23 R CA 0.543 56.487 56.100 -0.259 0.000 1.067 23 R CB 1.086 31.143 30.300 -0.404 0.000 1.078 23 R HN 0.321 nan 8.270 nan 0.000 0.516 24 G N 0.446 109.130 108.800 -0.193 0.000 2.141 24 G HA2 -0.293 3.667 3.960 0.000 0.000 0.231 24 G HA3 -0.293 3.667 3.960 0.000 0.000 0.231 24 G C -0.201 174.680 174.900 -0.032 0.000 0.984 24 G CA -0.439 44.589 45.100 -0.121 0.000 0.660 24 G HN 0.353 nan 8.290 nan 0.000 0.525 25 Y N 1.402 121.705 120.300 0.004 0.000 2.336 25 Y HA 0.293 4.843 4.550 0.000 0.000 0.335 25 Y C 1.693 177.596 175.900 0.004 0.000 1.046 25 Y CA -0.459 57.644 58.100 0.004 0.000 1.198 25 Y CB 0.834 39.297 38.460 0.005 0.000 1.182 25 Y HN 0.263 nan 8.280 nan 0.000 0.502 26 N N 1.751 120.554 118.700 0.172 0.000 2.356 26 N HA -0.066 4.674 4.740 0.000 0.000 0.178 26 N C -0.708 174.836 175.510 0.056 0.000 1.075 26 N CA 0.187 53.290 53.050 0.089 0.000 0.889 26 N CB 0.162 38.686 38.487 0.062 0.000 0.999 26 N HN 0.607 nan 8.380 nan 0.000 0.464 27 N N 0.263 118.985 118.700 0.038 0.000 2.295 27 N HA 0.221 4.961 4.740 0.000 0.000 0.293 27 N C 0.242 175.714 175.510 -0.064 0.000 1.040 27 N CA -0.617 52.426 53.050 -0.010 0.000 0.840 27 N CB 2.511 40.986 38.487 -0.020 0.000 1.468 27 N HN -0.177 nan 8.380 nan 0.000 0.478 28 R N 1.114 121.585 120.500 -0.048 0.000 2.094 28 R HA -0.114 4.226 4.340 0.000 0.000 0.239 28 R C 1.352 177.583 176.300 -0.114 0.000 1.137 28 R CA 2.168 58.226 56.100 -0.069 0.000 0.943 28 R CB -0.255 30.025 30.300 -0.034 0.000 0.850 28 R HN 0.673 nan 8.270 nan 0.000 0.433 29 S N 0.257 115.905 115.700 -0.086 0.000 2.423 29 S HA -0.238 4.232 4.470 0.000 0.000 0.238 29 S C 1.663 176.182 174.600 -0.135 0.000 1.028 29 S CA 1.710 59.857 58.200 -0.088 0.000 1.000 29 S CB -0.209 62.956 63.200 -0.058 0.000 0.797 29 S HN 0.451 nan 8.310 nan 0.000 0.487 30 E N 0.922 121.006 120.200 -0.194 0.000 2.033 30 E HA -0.010 4.340 4.350 0.000 0.000 0.189 30 E C 2.290 178.598 176.600 -0.488 0.000 0.979 30 E CA 0.711 56.945 56.400 -0.276 0.000 0.802 30 E CB -0.322 29.219 29.700 -0.265 0.000 0.763 30 E HN 0.403 nan 8.360 nan 0.000 0.449 31 A N 1.483 123.858 122.820 -0.741 0.000 1.881 31 A HA -0.263 4.057 4.320 0.000 0.000 0.219 31 A C 2.209 179.595 177.584 -0.331 0.000 1.215 31 A CA 2.097 53.602 52.037 -0.887 0.000 0.648 31 A CB -1.033 17.707 19.000 -0.433 0.000 0.832 31 A HN 0.397 nan 8.150 nan 0.000 0.455 32 I N -1.515 118.941 120.570 -0.189 0.000 2.226 32 I HA -0.251 3.919 4.170 0.000 0.000 0.245 32 I C 2.783 178.853 176.117 -0.079 0.000 1.100 32 I CA 1.483 62.729 61.300 -0.090 0.000 1.374 32 I CB -0.364 37.598 38.000 -0.064 0.000 1.057 32 I HN 0.315 nan 8.210 nan 0.000 0.413 33 R N 0.724 121.161 120.500 -0.105 0.000 2.096 33 R HA -0.218 4.122 4.340 0.000 0.000 0.240 33 R C 1.908 178.176 176.300 -0.053 0.000 1.139 33 R CA 2.112 58.169 56.100 -0.073 0.000 0.952 33 R CB -0.307 29.944 30.300 -0.082 0.000 0.854 33 R HN 0.341 nan 8.270 nan 0.000 0.436 34 D N 0.059 120.413 120.400 -0.076 0.000 2.144 34 D HA -0.132 4.508 4.640 0.000 0.000 0.199 34 D C 1.843 178.156 176.300 0.020 0.000 0.984 34 D CA 1.114 55.108 54.000 -0.010 0.000 0.834 34 D CB -0.090 40.731 40.800 0.035 0.000 0.955 34 D HN 0.316 nan 8.370 nan 0.000 0.465 35 I N 0.067 120.645 120.570 0.012 0.000 2.233 35 I HA -0.176 3.994 4.170 0.000 0.000 0.243 35 I C 2.369 178.497 176.117 0.019 0.000 1.093 35 I CA 0.470 61.788 61.300 0.030 0.000 1.380 35 I CB -0.291 37.729 38.000 0.033 0.000 1.067 35 I HN -0.040 nan 8.210 nan 0.000 0.413 36 L N 0.635 121.861 121.223 0.005 0.000 1.971 36 L HA -0.277 4.063 4.340 0.000 0.000 0.215 36 L C 2.851 179.727 176.870 0.009 0.000 1.072 36 L CA 1.728 56.571 54.840 0.005 0.000 0.758 36 L CB -0.643 41.413 42.059 -0.005 0.000 0.889 36 L HN 0.183 nan 8.230 nan 0.000 0.433 37 R N -0.290 120.213 120.500 0.005 0.000 2.112 37 R HA -0.217 4.123 4.340 0.000 0.000 0.242 37 R C 2.495 178.805 176.300 0.016 0.000 1.137 37 R CA 2.025 58.130 56.100 0.009 0.000 0.944 37 R CB -0.461 29.843 30.300 0.007 0.000 0.857 37 R HN 0.362 nan 8.270 nan 0.000 0.435 38 S N -0.635 115.078 115.700 0.023 0.000 2.472 38 S HA -0.163 4.307 4.470 0.000 0.000 0.213 38 S C 1.981 176.597 174.600 0.027 0.000 1.064 38 S CA 1.516 59.733 58.200 0.028 0.000 1.144 38 S CB -0.783 62.439 63.200 0.036 0.000 1.085 38 S HN 0.536 nan 8.310 nan 0.000 0.405 39 A N 1.688 124.526 122.820 0.030 0.000 1.940 39 A HA -0.175 4.145 4.320 0.000 0.000 0.221 39 A C 2.392 179.992 177.584 0.028 0.000 1.190 39 A CA 2.153 54.210 52.037 0.032 0.000 0.647 39 A CB -1.278 17.744 19.000 0.036 0.000 0.821 39 A HN 0.697 nan 8.150 nan 0.000 0.457 40 L N -0.936 120.301 121.223 0.022 0.000 1.970 40 L HA -0.181 4.159 4.340 0.000 0.000 0.212 40 L C 2.897 179.777 176.870 0.018 0.000 1.071 40 L CA 1.843 56.694 54.840 0.018 0.000 0.751 40 L CB -0.545 41.522 42.059 0.013 0.000 0.889 40 L HN 0.412 nan 8.230 nan 0.000 0.432 41 A N -0.571 122.260 122.820 0.017 0.000 1.917 41 A HA -0.264 4.056 4.320 0.000 0.000 0.219 41 A C 1.980 179.575 177.584 0.018 0.000 1.182 41 A CA 1.905 53.951 52.037 0.016 0.000 0.633 41 A CB -1.257 17.752 19.000 0.015 0.000 0.819 41 A HN 0.628 nan 8.150 nan 0.000 0.448 42 Q N 0.468 120.281 119.800 0.022 0.000 3.141 42 Q HA 0.403 4.743 4.340 0.000 0.000 0.304 42 Q C 0.248 176.263 176.000 0.026 0.000 1.305 42 Q CA 0.708 56.525 55.803 0.024 0.000 0.929 42 Q CB -1.025 27.729 28.738 0.027 0.000 1.701 42 Q HN 0.841 nan 8.270 nan 0.000 0.483 43 E N -0.004 120.209 120.200 0.022 0.000 3.099 43 E HA 0.800 5.150 4.350 0.000 0.000 0.259 43 E C -0.640 175.971 176.600 0.019 0.000 1.274 43 E CA -0.257 56.156 56.400 0.021 0.000 1.111 43 E CB 1.245 30.955 29.700 0.017 0.000 1.327 43 E HN 0.732 nan 8.360 nan 0.000 0.652 44 A N 1.445 124.274 122.820 0.015 0.000 1.897 44 A HA 0.236 4.556 4.320 0.000 0.000 0.285 44 A C -0.680 176.907 177.584 0.005 0.000 1.261 44 A CA -0.598 51.446 52.037 0.011 0.000 0.936 44 A CB -0.072 18.936 19.000 0.013 0.000 1.240 44 A HN 0.403 nan 8.150 nan 0.000 0.434 45 T N 1.651 116.210 114.554 0.009 0.000 2.788 45 T HA 0.528 4.878 4.350 0.000 0.000 0.280 45 T C -0.027 174.676 174.700 0.006 0.000 0.984 45 T CA -0.227 61.878 62.100 0.009 0.000 0.972 45 T CB 0.568 69.448 68.868 0.020 0.000 1.039 45 T HN 0.580 nan 8.240 nan 0.000 0.530 46 Q N 1.260 121.064 119.800 0.005 0.000 2.333 46 Q HA 0.526 4.866 4.340 0.000 0.000 0.267 46 Q C -0.156 175.851 176.000 0.010 0.000 1.012 46 Q CA -0.547 55.252 55.803 -0.007 0.000 0.824 46 Q CB 1.578 30.294 28.738 -0.036 0.000 1.290 46 Q HN 0.792 nan 8.270 nan 0.000 0.449 47 Q N 0.801 120.608 119.800 0.012 0.000 2.243 47 Q HA 0.255 4.595 4.340 0.000 0.000 0.252 47 Q C -0.615 175.406 176.000 0.035 0.000 0.909 47 Q CA -0.457 55.374 55.803 0.047 0.000 0.922 47 Q CB 0.124 28.886 28.738 0.039 0.000 1.215 47 Q HN 0.638 nan 8.270 nan 0.000 0.427 48 H N 1.316 120.379 119.070 -0.011 0.000 3.901 48 H HA 0.367 4.923 4.556 0.000 0.000 0.233 48 H C 1.167 176.483 175.328 -0.020 0.000 1.479 48 H CA 1.657 57.694 56.048 -0.020 0.000 1.555 48 H CB -0.064 29.685 29.762 -0.022 0.000 1.802 48 H HN 0.940 nan 8.280 nan 0.000 0.666 49 G N 0.580 109.389 108.800 0.016 0.000 4.253 49 G HA2 -0.102 3.858 3.960 0.000 0.000 0.169 49 G HA3 -0.102 3.858 3.960 0.000 0.000 0.169 49 G C 0.102 174.994 174.900 -0.015 0.000 1.295 49 G CA -0.346 44.761 45.100 0.012 0.000 1.021 49 G HN 0.364 nan 8.290 nan 0.000 0.381 50 T N 2.576 117.120 114.554 -0.017 0.000 2.871 50 T HA 0.355 4.705 4.350 0.000 0.000 0.296 50 T C 0.113 174.793 174.700 -0.033 0.000 0.998 50 T CA 0.548 62.638 62.100 -0.018 0.000 1.162 50 T CB 1.284 70.145 68.868 -0.012 0.000 0.947 50 T HN 0.406 nan 8.240 nan 0.000 0.536 51 Q N 1.278 121.066 119.800 -0.021 0.000 2.195 51 Q HA 0.644 4.984 4.340 0.000 0.000 0.250 51 Q C 0.207 176.216 176.000 0.015 0.000 0.988 51 Q CA -0.513 55.274 55.803 -0.028 0.000 0.911 51 Q CB 1.431 30.154 28.738 -0.025 0.000 1.258 51 Q HN 0.894 nan 8.270 nan 0.000 0.475 52 G N 0.353 109.174 108.800 0.034 0.000 2.452 52 G HA2 0.231 4.191 3.960 0.000 0.000 0.224 52 G HA3 0.231 4.191 3.960 0.000 0.000 0.224 52 G C -1.871 173.180 174.900 0.251 0.000 1.208 52 G CA -0.776 44.430 45.100 0.177 0.000 0.946 52 G HN 0.518 nan 8.290 nan 0.000 0.481 53 F N 0.667 120.579 119.950 -0.064 0.000 2.577 53 F HA 0.789 5.316 4.527 0.000 0.000 0.318 53 F C 0.558 176.318 175.800 -0.066 0.000 1.065 53 F CA -0.261 57.699 58.000 -0.067 0.000 0.929 53 F CB 2.643 41.613 39.000 -0.051 0.000 1.237 53 F HN 0.788 nan 8.300 nan 0.000 0.468 54 A N 1.137 123.990 122.820 0.055 0.000 2.527 54 A HA 0.845 5.165 4.320 0.000 0.000 0.293 54 A C -1.815 175.783 177.584 0.025 0.000 1.117 54 A CA -0.661 51.383 52.037 0.011 0.000 0.723 54 A CB 1.928 20.890 19.000 -0.063 0.000 1.313 54 A HN 0.482 nan 8.150 nan 0.000 0.411 55 V N 1.908 121.839 119.914 0.029 0.000 2.380 55 V HA 0.252 4.372 4.120 0.000 0.000 0.268 55 V C -0.937 175.196 176.094 0.065 0.000 1.008 55 V CA -0.165 62.166 62.300 0.051 0.000 0.823 55 V CB 0.760 32.624 31.823 0.067 0.000 1.053 55 V HN 0.746 nan 8.190 nan 0.000 0.446 56 L N 5.189 126.466 121.223 0.090 0.000 2.313 56 L HA 0.662 5.002 4.340 0.000 0.000 0.282 56 L C 0.414 177.393 176.870 0.182 0.000 1.092 56 L CA 0.778 55.720 54.840 0.170 0.000 0.831 56 L CB 1.257 43.475 42.059 0.265 0.000 1.159 56 L HN 0.700 nan 8.230 nan 0.000 0.442 57 S N 4.520 120.343 115.700 0.204 0.000 2.571 57 S HA 0.829 5.299 4.470 0.000 0.000 0.284 57 S C -0.931 173.753 174.600 0.141 0.000 1.128 57 S CA -0.627 57.591 58.200 0.030 0.000 0.970 57 S CB 1.363 64.587 63.200 0.040 0.000 1.039 57 S HN 0.649 nan 8.310 nan 0.000 0.485 58 Y N -0.558 119.793 120.300 0.085 0.000 2.840 58 Y HA 0.871 5.421 4.550 0.000 0.000 0.324 58 Y C -1.494 174.489 175.900 0.139 0.000 1.378 58 Y CA -1.517 56.646 58.100 0.105 0.000 1.077 58 Y CB 0.463 38.955 38.460 0.053 0.000 1.361 58 Y HN 0.526 nan 8.280 nan 0.000 0.459 59 V N 1.154 121.308 119.914 0.401 0.000 2.914 59 V HA 0.729 4.849 4.120 0.000 0.000 0.314 59 V C -1.630 174.764 176.094 0.499 0.000 1.084 59 V CA -0.806 61.710 62.300 0.359 0.000 0.963 59 V CB 1.989 33.972 31.823 0.267 0.000 1.025 59 V HN 1.008 nan 8.190 nan 0.000 0.432 60 Y N -0.188 120.192 120.300 0.132 0.000 2.457 60 Y HA 0.510 5.060 4.550 -0.000 0.000 0.322 60 Y C -0.949 174.996 175.900 0.074 0.000 1.218 60 Y CA -1.462 56.697 58.100 0.098 0.000 1.116 60 Y CB 0.494 39.035 38.460 0.134 0.000 1.335 60 Y HN 0.673 nan 8.280 nan 0.000 0.452 61 E N 2.990 123.122 120.200 -0.113 0.000 2.366 61 E HA 0.060 4.410 4.350 0.000 0.000 0.266 61 E C 0.093 176.500 176.600 -0.321 0.000 1.015 61 E CA 0.234 56.473 56.400 -0.269 0.000 0.906 61 E CB 0.444 30.040 29.700 -0.174 0.000 0.979 61 E HN 0.928 nan 8.360 nan 0.000 0.443 62 H N 1.819 120.694 119.070 -0.325 0.000 2.529 62 H HA 0.053 4.609 4.556 0.000 0.000 0.277 62 H C 0.943 176.239 175.328 -0.053 0.000 0.999 62 H CA 0.725 56.654 56.048 -0.200 0.000 1.256 62 H CB 0.171 29.818 29.762 -0.192 0.000 1.402 62 H HN 0.509 nan 8.280 nan 0.000 0.566 63 E N 0.256 120.256 120.200 -0.332 0.000 2.340 63 E HA 0.052 4.402 4.350 0.000 0.000 0.194 63 E C 0.272 176.835 176.600 -0.062 0.000 0.996 63 E CA -0.109 56.215 56.400 -0.126 0.000 0.869 63 E CB 0.423 29.997 29.700 -0.209 0.000 0.835 63 E HN 0.155 nan 8.360 nan 0.000 0.493 64 K N 1.272 121.628 120.400 -0.072 0.000 2.270 64 K HA 0.115 4.435 4.320 0.000 0.000 0.276 64 K C 0.260 176.873 176.600 0.021 0.000 1.023 64 K CA -0.007 56.266 56.287 -0.023 0.000 0.955 64 K CB 0.670 33.156 32.500 -0.023 0.000 0.975 64 K HN 0.063 nan 8.250 nan 0.000 0.471 65 R N 2.266 122.775 120.500 0.014 0.000 3.701 65 R HA -0.262 4.078 4.340 0.000 0.000 0.276 65 R C -0.497 175.824 176.300 0.035 0.000 1.150 65 R CA 0.946 57.058 56.100 0.020 0.000 0.763 65 R CB -1.682 28.629 30.300 0.017 0.000 1.147 65 R HN 0.872 nan 8.270 nan 0.000 0.489 66 D N -1.001 119.426 120.400 0.045 0.000 3.039 66 D HA -0.242 4.398 4.640 0.000 0.000 0.222 66 D C 1.448 177.807 176.300 0.098 0.000 1.179 66 D CA 1.335 55.371 54.000 0.061 0.000 0.880 66 D CB -0.920 39.901 40.800 0.035 0.000 1.115 66 D HN 0.395 nan 8.370 nan 0.000 0.416 67 L N 0.414 121.719 121.223 0.136 0.000 2.011 67 L HA -0.349 3.991 4.340 0.000 0.000 0.225 67 L C 2.849 179.884 176.870 0.275 0.000 1.084 67 L CA 2.394 57.357 54.840 0.205 0.000 0.791 67 L CB -0.613 41.673 42.059 0.379 0.000 0.898 67 L HN 0.280 nan 8.230 nan 0.000 0.440 68 A N 0.166 123.230 122.820 0.407 0.000 1.909 68 A HA -0.348 3.972 4.320 0.000 0.000 0.221 68 A C 2.423 180.139 177.584 0.221 0.000 1.223 68 A CA 3.193 55.472 52.037 0.404 0.000 0.658 68 A CB -1.020 18.152 19.000 0.288 0.000 0.831 68 A HN 0.630 nan 8.150 nan 0.000 0.462 69 S N -1.396 114.385 115.700 0.135 0.000 2.446 69 S HA -0.006 4.464 4.470 0.000 0.000 0.225 69 S C 1.976 176.603 174.600 0.045 0.000 1.016 69 S CA 0.819 59.062 58.200 0.071 0.000 0.943 69 S CB -0.262 62.960 63.200 0.037 0.000 0.786 69 S HN 0.607 nan 8.310 nan 0.000 0.508 70 R N 1.217 121.743 120.500 0.044 0.000 2.064 70 R HA 0.122 4.462 4.340 0.000 0.000 0.228 70 R C 2.257 178.552 176.300 -0.009 0.000 1.144 70 R CA 1.524 57.627 56.100 0.005 0.000 0.932 70 R CB -0.596 29.700 30.300 -0.006 0.000 0.833 70 R HN 0.396 nan 8.270 nan 0.000 0.429 71 I N 0.750 121.305 120.570 -0.026 0.000 2.121 71 I HA -0.414 3.756 4.170 0.000 0.000 0.243 71 I C 2.334 178.458 176.117 0.012 0.000 1.047 71 I CA 1.828 63.079 61.300 -0.081 0.000 1.308 71 I CB -0.412 37.496 38.000 -0.153 0.000 1.015 71 I HN 0.127 nan 8.210 nan 0.000 0.410 72 V N -0.267 119.700 119.914 0.088 0.000 2.233 72 V HA -0.357 3.763 4.120 0.000 0.000 0.247 72 V C 2.504 178.709 176.094 0.185 0.000 1.050 72 V CA 2.322 64.727 62.300 0.175 0.000 1.010 72 V CB -0.919 30.988 31.823 0.140 0.000 0.637 72 V HN 0.450 nan 8.190 nan 0.000 0.444 73 S N 0.174 115.914 115.700 0.066 0.000 2.380 73 S HA -0.320 4.150 4.470 0.000 0.000 0.229 73 S C 2.296 176.938 174.600 0.069 0.000 1.050 73 S CA 2.975 61.193 58.200 0.030 0.000 1.100 73 S CB -0.684 62.501 63.200 -0.026 0.000 0.984 73 S HN 0.911 nan 8.310 nan 0.000 0.434 74 T N 0.006 114.568 114.554 0.013 0.000 2.635 74 T HA -0.212 4.138 4.350 0.000 0.000 0.267 74 T C 1.830 176.554 174.700 0.040 0.000 1.040 74 T CA 1.758 63.846 62.100 -0.019 0.000 1.156 74 T CB -0.905 67.887 68.868 -0.127 0.000 0.863 74 T HN 0.576 nan 8.240 nan 0.000 0.430 75 Q N 0.140 119.996 119.800 0.093 0.000 2.135 75 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 75 Q C 2.395 178.563 176.000 0.279 0.000 0.981 75 Q CA 1.645 57.617 55.803 0.281 0.000 0.856 75 Q CB -0.396 28.516 28.738 0.290 0.000 0.902 75 Q HN 0.751 nan 8.270 nan 0.000 0.425 76 H N -1.099 118.067 119.070 0.161 0.000 2.545 76 H HA -0.077 4.479 4.556 -0.000 0.000 0.282 76 H C 1.772 177.183 175.328 0.138 0.000 1.020 76 H CA 0.876 57.002 56.048 0.130 0.000 1.243 76 H CB 0.177 29.952 29.762 0.022 0.000 1.377 76 H HN 0.455 nan 8.280 nan 0.000 0.581 77 H N -0.285 118.826 119.070 0.069 0.000 2.415 77 H HA -0.048 4.508 4.556 -0.000 0.000 0.297 77 H C 0.621 175.940 175.328 -0.016 0.000 1.048 77 H CA 0.488 56.491 56.048 -0.074 0.000 1.365 77 H CB 0.522 30.111 29.762 -0.289 0.000 1.421 77 H HN 0.334 nan 8.280 nan 0.000 0.533 78 H N 0.517 119.726 119.070 0.232 0.000 2.503 78 H HA 0.005 4.561 4.556 -0.000 0.000 0.296 78 H C 1.154 176.577 175.328 0.157 0.000 1.097 78 H CA 0.045 56.185 56.048 0.152 0.000 1.055 78 H CB -0.348 29.609 29.762 0.326 0.000 1.580 78 H HN 0.634 nan 8.280 nan 0.000 0.546 79 H N 0.424 119.563 119.070 0.114 0.000 2.561 79 H HA -0.081 4.475 4.556 -0.000 0.000 0.289 79 H C -0.364 174.942 175.328 -0.036 0.000 1.054 79 H CA 0.915 56.959 56.048 -0.006 0.000 1.210 79 H CB -0.200 29.505 29.762 -0.094 0.000 1.353 79 H HN 0.314 nan 8.280 nan 0.000 0.601 80 D N 0.183 120.412 120.400 -0.285 0.000 2.355 80 D HA 0.105 4.745 4.640 0.000 0.000 0.206 80 D C 1.959 178.110 176.300 -0.249 0.000 1.010 80 D CA 0.204 54.001 54.000 -0.339 0.000 0.875 80 D CB 0.318 40.973 40.800 -0.242 0.000 0.966 80 D HN 0.358 nan 8.370 nan 0.000 0.512 81 L N -0.207 120.879 121.223 -0.228 0.000 2.567 81 L HA 0.190 4.530 4.340 0.000 0.000 0.225 81 L C 0.890 177.530 176.870 -0.383 0.000 1.119 81 L CA 0.039 54.676 54.840 -0.338 0.000 0.871 81 L CB 0.141 41.935 42.059 -0.442 0.000 1.036 81 L HN -0.095 nan 8.230 nan 0.000 0.459 82 S N -0.298 115.240 115.700 -0.270 0.000 2.438 82 S HA 0.345 4.815 4.470 0.000 0.000 0.293 82 S C 0.864 175.368 174.600 -0.161 0.000 1.141 82 S CA -0.652 57.429 58.200 -0.198 0.000 1.080 82 S CB 1.773 64.938 63.200 -0.059 0.000 0.978 82 S HN -0.009 nan 8.310 nan 0.000 0.479 83 V N 4.430 124.252 119.914 -0.153 0.000 2.326 83 V HA 0.474 4.594 4.120 0.000 0.000 0.238 83 V C 1.034 177.102 176.094 -0.044 0.000 1.038 83 V CA 1.262 63.496 62.300 -0.110 0.000 1.032 83 V CB -0.817 30.943 31.823 -0.105 0.000 0.675 83 V HN 1.009 nan 8.190 nan 0.000 0.467 84 A N -1.301 121.507 122.820 -0.019 0.000 2.597 84 A HA 0.667 4.987 4.320 0.000 0.000 0.292 84 A C -0.780 176.825 177.584 0.035 0.000 1.057 84 A CA -0.295 51.752 52.037 0.016 0.000 0.674 84 A CB 1.441 20.454 19.000 0.023 0.000 1.278 84 A HN 0.094 nan 8.150 nan 0.000 0.416 85 T N 1.148 115.738 114.554 0.059 0.000 2.848 85 T HA 0.567 4.917 4.350 0.000 0.000 0.285 85 T C -1.197 173.545 174.700 0.070 0.000 0.995 85 T CA -0.256 61.889 62.100 0.075 0.000 0.970 85 T CB 1.220 70.162 68.868 0.123 0.000 0.976 85 T HN 0.770 nan 8.240 nan 0.000 0.441 86 L N 3.695 124.943 121.223 0.041 0.000 2.287 86 L HA 0.545 4.885 4.340 0.000 0.000 0.287 86 L C -0.478 176.416 176.870 0.039 0.000 1.022 86 L CA -0.326 54.536 54.840 0.036 0.000 0.814 86 L CB 0.762 42.826 42.059 0.008 0.000 1.217 86 L HN 0.752 nan 8.230 nan 0.000 0.420 87 H N 3.068 122.108 119.070 -0.050 0.000 2.573 87 H HA 0.814 5.370 4.556 0.000 0.000 0.351 87 H C -1.460 173.747 175.328 -0.202 0.000 1.163 87 H CA -0.833 55.163 56.048 -0.087 0.000 1.205 87 H CB 1.758 31.493 29.762 -0.046 0.000 1.605 87 H HN 0.413 nan 8.280 nan 0.000 0.525 88 V N 5.020 124.932 119.914 -0.004 0.000 2.577 88 V HA 0.088 4.208 4.120 0.000 0.000 0.294 88 V C -1.008 175.075 176.094 -0.018 0.000 1.052 88 V CA -0.879 61.377 62.300 -0.074 0.000 0.891 88 V CB 1.274 33.068 31.823 -0.049 0.000 1.017 88 V HN 0.848 nan 8.190 nan 0.000 0.436 89 H N 6.053 125.252 119.070 0.215 0.000 2.934 89 H HA 0.296 4.852 4.556 -0.000 0.000 0.273 89 H C 1.208 176.591 175.328 0.091 0.000 1.121 89 H CA -0.138 56.002 56.048 0.154 0.000 1.451 89 H CB 0.939 30.757 29.762 0.093 0.000 1.469 89 H HN 0.777 nan 8.280 nan 0.000 0.476 90 I N 0.288 120.961 120.570 0.172 0.000 3.059 90 I HA 0.023 4.193 4.170 0.000 0.000 0.270 90 I C -0.143 176.040 176.117 0.110 0.000 1.238 90 I CA 0.175 61.541 61.300 0.109 0.000 1.478 90 I CB 0.108 38.153 38.000 0.076 0.000 1.097 90 I HN 0.401 nan 8.210 nan 0.000 0.455 91 N N -1.634 117.147 118.700 0.134 0.000 3.501 91 N HA 0.015 4.755 4.740 0.000 0.000 0.235 91 N C 0.351 175.952 175.510 0.152 0.000 1.442 91 N CA -0.530 52.596 53.050 0.127 0.000 0.872 91 N CB 0.473 39.019 38.487 0.098 0.000 1.414 91 N HN -0.026 nan 8.380 nan 0.000 0.485 92 H N -0.799 118.311 119.070 0.067 0.000 2.394 92 H HA -0.098 4.458 4.556 0.000 0.000 0.297 92 H C 0.263 175.676 175.328 0.142 0.000 1.113 92 H CA 2.659 58.756 56.048 0.082 0.000 1.277 92 H CB 0.117 29.905 29.762 0.044 0.000 1.370 92 H HN 0.588 nan 8.280 nan 0.000 0.506 93 D N -0.507 119.885 120.400 -0.015 0.000 2.323 93 D HA -0.001 4.639 4.640 0.000 0.000 0.218 93 D C -0.065 176.111 176.300 -0.206 0.000 0.973 93 D CA 0.396 54.271 54.000 -0.208 0.000 0.890 93 D CB 0.218 40.942 40.800 -0.127 0.000 1.011 93 D HN 0.405 nan 8.370 nan 0.000 0.499 94 D N 0.237 120.612 120.400 -0.041 0.000 2.217 94 D HA 0.312 4.952 4.640 0.000 0.000 0.248 94 D C -0.256 176.066 176.300 0.037 0.000 1.008 94 D CA -0.206 53.773 54.000 -0.035 0.000 0.914 94 D CB 2.341 43.145 40.800 0.006 0.000 1.182 94 D HN -0.015 nan 8.370 nan 0.000 0.451 95 C N 1.071 120.330 119.300 -0.067 0.000 2.712 95 C HA 0.529 4.989 4.460 0.000 0.000 0.308 95 C C -0.665 174.312 174.990 -0.022 0.000 1.201 95 C CA -0.777 58.217 59.018 -0.041 0.000 1.554 95 C CB 1.373 29.010 27.740 -0.172 0.000 2.117 95 C HN 0.526 nan 8.230 nan 0.000 0.480 96 L N 2.902 124.052 121.223 -0.120 0.000 2.316 96 L HA 0.601 4.941 4.340 0.000 0.000 0.280 96 L C -0.330 176.359 176.870 -0.301 0.000 1.006 96 L CA 0.457 55.224 54.840 -0.122 0.000 0.836 96 L CB 0.480 42.497 42.059 -0.071 0.000 1.221 96 L HN 0.709 nan 8.230 nan 0.000 0.418 97 E N 5.027 124.962 120.200 -0.442 0.000 2.207 97 E HA 0.581 4.931 4.350 0.000 0.000 0.270 97 E C -1.159 175.076 176.600 -0.608 0.000 0.927 97 E CA -0.710 55.370 56.400 -0.534 0.000 0.799 97 E CB 2.481 31.875 29.700 -0.509 0.000 1.172 97 E HN 0.592 nan 8.360 nan 0.000 0.404 98 I N 2.081 122.474 120.570 -0.295 0.000 2.503 98 I HA 0.334 4.504 4.170 0.000 0.000 0.282 98 I C -0.705 175.385 176.117 -0.045 0.000 1.059 98 I CA -0.494 60.708 61.300 -0.163 0.000 1.081 98 I CB 1.724 39.675 38.000 -0.081 0.000 1.210 98 I HN 0.414 nan 8.210 nan 0.000 0.450 99 A N 6.202 129.038 122.820 0.027 0.000 2.292 99 A HA 0.762 5.082 4.320 0.000 0.000 0.319 99 A C -0.473 177.143 177.584 0.052 0.000 1.206 99 A CA -0.485 51.607 52.037 0.092 0.000 0.835 99 A CB 1.116 20.254 19.000 0.230 0.000 1.164 99 A HN 0.422 nan 8.150 nan 0.000 0.505 100 V N 4.628 124.553 119.914 0.018 0.000 2.364 100 V HA 0.303 4.423 4.120 0.000 0.000 0.272 100 V C 0.002 176.035 176.094 -0.101 0.000 1.036 100 V CA -0.008 62.289 62.300 -0.005 0.000 0.880 100 V CB 0.527 32.367 31.823 0.028 0.000 0.991 100 V HN 0.748 nan 8.190 nan 0.000 0.460 101 L N 4.792 125.919 121.223 -0.160 0.000 2.352 101 L HA 0.735 5.075 4.340 0.000 0.000 0.269 101 L C -0.137 176.480 176.870 -0.422 0.000 1.034 101 L CA -0.721 53.929 54.840 -0.316 0.000 0.806 101 L CB 1.670 43.507 42.059 -0.371 0.000 1.244 101 L HN 0.539 nan 8.230 nan 0.000 0.447 102 K N 0.929 121.020 120.400 -0.515 0.000 2.535 102 K HA 0.691 5.011 4.320 0.000 0.000 0.251 102 K C -0.789 175.550 176.600 -0.435 0.000 0.942 102 K CA -0.058 55.820 56.287 -0.681 0.000 0.798 102 K CB 2.229 34.102 32.500 -1.044 0.000 1.267 102 K HN 0.841 nan 8.250 nan 0.000 0.434 103 G N 2.411 111.017 108.800 -0.322 0.000 2.302 103 G HA2 -0.071 3.889 3.960 0.000 0.000 0.276 103 G HA3 -0.071 3.889 3.960 0.000 0.000 0.276 103 G C -1.272 173.527 174.900 -0.168 0.000 1.316 103 G CA -0.472 44.497 45.100 -0.219 0.000 0.988 103 G HN 0.667 nan 8.290 nan 0.000 0.479 107 D N 1.443 121.562 120.400 -0.467 0.000 2.084 107 D HA -0.080 4.560 4.640 0.000 0.000 0.194 107 D C 2.774 178.979 176.300 -0.158 0.000 0.990 107 D CA 1.515 55.353 54.000 -0.271 0.000 0.826 107 D CB -0.483 40.160 40.800 -0.262 0.000 0.971 107 D HN 0.189 nan 8.370 nan 0.000 0.453 108 V N 1.423 121.213 119.914 -0.207 0.000 2.222 108 V HA -0.353 3.767 4.120 0.000 0.000 0.252 108 V C 2.703 178.775 176.094 -0.036 0.000 1.060 108 V CA 2.341 64.528 62.300 -0.189 0.000 1.027 108 V CB -0.774 30.934 31.823 -0.192 0.000 0.644 108 V HN 0.159 nan 8.190 nan 0.000 0.448 109 Q N -0.523 119.249 119.800 -0.046 0.000 2.096 109 Q HA -0.277 4.063 4.340 0.000 0.000 0.208 109 Q C 2.197 178.222 176.000 0.042 0.000 0.993 109 Q CA 2.508 58.308 55.803 -0.005 0.000 0.862 109 Q CB -0.705 28.020 28.738 -0.021 0.000 0.915 109 Q HN 0.814 nan 8.270 nan 0.000 0.416 110 H N -0.862 118.196 119.070 -0.021 0.000 2.253 110 H HA -0.184 4.372 4.556 -0.000 0.000 0.296 110 H C 1.882 177.239 175.328 0.050 0.000 1.067 110 H CA 2.040 58.094 56.048 0.010 0.000 1.245 110 H CB -0.831 28.929 29.762 -0.004 0.000 1.364 110 H HN 0.428 nan 8.280 nan 0.000 0.494 111 F N 1.521 121.459 119.950 -0.021 0.000 2.048 111 F HA -0.359 4.168 4.527 0.000 0.000 0.296 111 F C 2.741 178.507 175.800 -0.058 0.000 1.109 111 F CA 2.587 60.556 58.000 -0.053 0.000 1.214 111 F CB -1.105 37.800 39.000 -0.159 0.000 0.963 111 F HN 0.274 nan 8.300 nan 0.000 0.491 112 A N -0.043 123.023 122.820 0.410 0.000 1.927 112 A HA -0.278 4.042 4.320 0.000 0.000 0.220 112 A C 1.975 179.537 177.584 -0.036 0.000 1.185 112 A CA 2.256 54.416 52.037 0.204 0.000 0.639 112 A CB -1.217 17.865 19.000 0.137 0.000 0.820 112 A HN 0.568 nan 8.150 nan 0.000 0.451 113 D N 0.151 120.502 120.400 -0.082 0.000 2.117 113 D HA -0.092 4.548 4.640 0.000 0.000 0.197 113 D C 0.904 177.087 176.300 -0.195 0.000 0.987 113 D CA 1.211 55.123 54.000 -0.146 0.000 0.829 113 D CB -0.502 40.185 40.800 -0.187 0.000 0.961 113 D HN 0.352 nan 8.370 nan 0.000 0.460 114 D N -0.416 119.842 120.400 -0.236 0.000 2.407 114 D HA -0.050 4.590 4.640 0.000 0.000 0.234 114 D C 1.402 177.528 176.300 -0.290 0.000 1.029 114 D CA 0.202 54.065 54.000 -0.228 0.000 0.937 114 D CB 0.488 41.186 40.800 -0.170 0.000 0.882 114 D HN 0.127 nan 8.370 nan 0.000 0.531 115 V N -0.632 119.092 119.914 -0.317 0.000 3.103 115 V HA 0.073 4.193 4.120 0.000 0.000 0.229 115 V C 2.127 178.003 176.094 -0.364 0.000 1.304 115 V CA -0.083 61.965 62.300 -0.420 0.000 1.298 115 V CB 0.342 31.828 31.823 -0.561 0.000 1.093 115 V HN 0.056 nan 8.190 nan 0.000 0.489 116 I N 1.334 121.753 120.570 -0.252 0.000 2.315 116 I HA -0.149 4.021 4.170 0.000 0.000 0.248 116 I C 2.641 178.687 176.117 -0.118 0.000 1.117 116 I CA 1.504 62.708 61.300 -0.160 0.000 1.404 116 I CB -0.473 37.484 38.000 -0.072 0.000 1.071 116 I HN 0.315 nan 8.210 nan 0.000 0.419 117 A N -0.027 122.723 122.820 -0.117 0.000 1.972 117 A HA -0.137 4.183 4.320 0.000 0.000 0.219 117 A C 1.311 178.847 177.584 -0.080 0.000 1.169 117 A CA 0.780 52.765 52.037 -0.087 0.000 0.635 117 A CB -0.450 18.497 19.000 -0.088 0.000 0.810 117 A HN 0.380 nan 8.150 nan 0.000 0.446 118 Q N 0.460 120.198 119.800 -0.104 0.000 2.398 118 Q HA -0.093 4.247 4.340 0.000 0.000 0.329 118 Q C 0.360 176.328 176.000 -0.052 0.000 1.079 118 Q CA 0.396 56.150 55.803 -0.083 0.000 1.041 118 Q CB 0.172 28.843 28.738 -0.111 0.000 1.084 118 Q HN 0.573 nan 8.270 nan 0.000 0.386 119 R N 0.970 121.449 120.500 -0.035 0.000 2.449 119 R HA 0.166 4.506 4.340 0.000 0.000 0.296 119 R C 0.722 177.016 176.300 -0.009 0.000 1.047 119 R CA 1.185 57.271 56.100 -0.023 0.000 1.018 119 R CB 0.011 30.300 30.300 -0.018 0.000 0.962 119 R HN 0.883 nan 8.270 nan 0.000 0.428 120 G N 2.336 111.134 108.800 -0.002 0.000 2.184 120 G HA2 -0.202 3.759 3.960 0.000 0.000 0.206 120 G HA3 -0.202 3.759 3.960 0.000 0.000 0.206 120 G C -0.568 174.379 174.900 0.079 0.000 0.995 120 G CA -0.097 45.021 45.100 0.029 0.000 0.651 120 G HN 0.530 nan 8.290 nan 0.000 0.511 121 V N 1.836 121.771 119.914 0.035 0.000 2.340 121 V HA 0.525 4.645 4.120 0.000 0.000 0.277 121 V C 0.572 176.673 176.094 0.012 0.000 1.017 121 V CA -0.862 61.474 62.300 0.060 0.000 0.820 121 V CB 0.933 32.719 31.823 -0.063 0.000 1.028 121 V HN 0.426 nan 8.190 nan 0.000 0.436 122 R N 2.022 122.514 120.500 -0.012 0.000 2.541 122 R HA 0.538 4.878 4.340 0.000 0.000 0.263 122 R C 0.702 176.947 176.300 -0.092 0.000 1.112 122 R CA -0.779 55.206 56.100 -0.191 0.000 1.170 122 R CB 0.159 30.174 30.300 -0.475 0.000 1.167 122 R HN 0.733 nan 8.270 nan 0.000 0.582 123 H N -1.766 117.360 119.070 0.093 0.000 2.635 123 H HA -0.170 4.386 4.556 0.000 0.000 0.314 123 H C 0.425 175.840 175.328 0.145 0.000 1.071 123 H CA 0.684 56.790 56.048 0.098 0.000 1.144 123 H CB -2.152 27.657 29.762 0.079 0.000 1.405 123 H HN 0.822 nan 8.280 nan 0.000 0.398 124 G N -0.121 108.808 108.800 0.215 0.000 2.484 124 G HA2 0.235 4.195 3.960 0.000 0.000 0.235 124 G HA3 0.235 4.195 3.960 0.000 0.000 0.235 124 G C -0.296 174.762 174.900 0.263 0.000 1.282 124 G CA 0.391 45.630 45.100 0.231 0.000 0.857 124 G HN 0.664 nan 8.290 nan 0.000 0.571 125 H N 0.703 119.862 119.070 0.148 0.000 3.087 125 H HA 0.464 5.020 4.556 -0.000 0.000 0.348 125 H C -1.681 173.707 175.328 0.101 0.000 1.092 125 H CA -0.880 55.231 56.048 0.104 0.000 1.285 125 H CB 1.491 31.306 29.762 0.088 0.000 1.875 125 H HN 0.557 nan 8.280 nan 0.000 0.512 126 L N 3.695 124.581 121.223 -0.562 0.000 2.329 126 L HA 0.607 4.947 4.340 0.000 0.000 0.279 126 L C -1.072 175.446 176.870 -0.586 0.000 1.014 126 L CA -0.427 54.183 54.840 -0.383 0.000 0.814 126 L CB 1.741 43.703 42.059 -0.162 0.000 1.257 126 L HN 0.793 nan 8.230 nan 0.000 0.424 127 Q N 3.308 122.961 119.800 -0.247 0.000 2.321 127 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 127 Q C -1.645 174.338 176.000 -0.028 0.000 1.032 127 Q CA -0.205 55.547 55.803 -0.086 0.000 0.784 127 Q CB 1.632 30.423 28.738 0.088 0.000 1.264 127 Q HN 0.834 nan 8.270 nan 0.000 0.448 128 C N 4.080 123.369 119.300 -0.018 0.000 2.366 128 C HA 0.673 5.133 4.460 0.000 0.000 0.345 128 C C -0.409 174.593 174.990 0.019 0.000 1.209 128 C CA -0.728 58.289 59.018 -0.001 0.000 2.050 128 C CB 0.182 27.913 27.740 -0.015 0.000 2.359 128 C HN 0.807 nan 8.230 nan 0.000 0.527 129 L N 4.022 125.267 121.223 0.037 0.000 2.470 129 L HA 0.290 4.630 4.340 0.000 0.000 0.256 129 L C -2.079 174.818 176.870 0.045 0.000 1.357 129 L CA -1.024 53.835 54.840 0.032 0.000 0.902 129 L CB 0.510 42.587 42.059 0.030 0.000 1.121 129 L HN 0.506 nan 8.230 nan 0.000 0.507 130 P HA 0.216 nan 4.420 nan 0.000 0.274 130 P C -0.097 177.216 177.300 0.022 0.000 1.264 130 P CA -0.096 63.022 63.100 0.031 0.000 0.795 130 P CB 0.836 32.543 31.700 0.011 0.000 1.064 131 K N 0.000 120.414 120.400 0.023 0.000 2.780 131 K HA 0.000 4.320 4.320 0.000 0.000 0.191 131 K CA 0.000 56.292 56.287 0.008 0.000 0.838 131 K CB 0.000 32.513 32.500 0.022 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543