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 1qbe_1_C DATA FIRST_RESID 1 DATA SEQUENCE AKLETVTLGN IGKDGKQTLV LNPRGVNPTN GVASLSQAGA VPALEKRVTV DATA SEQUENCE SVSQPXXXXX NYKVQVKIQN PTACTXXXXC DPSVTRQAYA DVTFSFTQYS DATA SEQUENCE TDEERAFVRT ELAALLASPL LIDAIDQLNP AY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 K N 0.156 120.555 120.400 -0.002 0.000 2.319 2 K HA 0.428 4.748 4.320 -0.000 0.000 0.265 2 K C -0.865 175.736 176.600 0.002 0.000 1.000 2 K CA -0.383 55.904 56.287 0.001 0.000 0.943 2 K CB 0.100 32.600 32.500 -0.001 0.000 0.950 2 K HN 0.412 nan 8.250 nan 0.000 0.485 3 L N 3.493 124.719 121.223 0.004 0.000 2.426 3 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 3 L C 0.119 176.991 176.870 0.003 0.000 1.169 3 L CA 0.953 55.797 54.840 0.005 0.000 0.836 3 L CB 0.660 42.724 42.059 0.007 0.000 1.112 3 L HN 0.670 nan 8.230 nan 0.000 0.465 4 E N 0.077 120.279 120.200 0.003 0.000 2.390 4 E HA 0.293 4.643 4.350 -0.000 0.000 0.277 4 E C -0.873 175.729 176.600 0.003 0.000 0.939 4 E CA -0.678 55.723 56.400 0.002 0.000 0.769 4 E CB 1.639 31.339 29.700 -0.000 0.000 1.251 4 E HN 0.554 nan 8.360 nan 0.000 0.450 5 T N -1.184 113.371 114.554 0.002 0.000 2.817 5 T HA 0.271 4.621 4.350 -0.000 0.000 0.295 5 T C 0.470 175.171 174.700 0.002 0.000 0.958 5 T CA -0.546 61.555 62.100 0.002 0.000 1.157 5 T CB 0.015 68.884 68.868 0.001 0.000 0.898 5 T HN 0.116 nan 8.240 nan 0.000 0.536 6 V N 4.668 124.584 119.914 0.003 0.000 2.481 6 V HA 0.562 4.682 4.120 -0.000 0.000 0.286 6 V C 0.721 176.817 176.094 0.002 0.000 1.042 6 V CA -0.805 61.497 62.300 0.003 0.000 0.928 6 V CB 1.497 33.323 31.823 0.006 0.000 0.986 6 V HN 1.160 nan 8.190 nan 0.000 0.462 7 T N 3.498 118.053 114.554 0.001 0.000 2.833 7 T HA 0.678 5.028 4.350 -0.000 0.000 0.297 7 T C -0.764 173.936 174.700 0.001 0.000 1.015 7 T CA -0.558 61.543 62.100 0.001 0.000 0.963 7 T CB 0.623 69.490 68.868 -0.000 0.000 0.955 7 T HN 0.321 nan 8.240 nan 0.000 0.449 8 L N 3.094 124.318 121.223 0.002 0.000 2.275 8 L HA 0.749 5.089 4.340 -0.000 0.000 0.288 8 L C 0.868 177.739 176.870 0.001 0.000 1.046 8 L CA -0.718 54.124 54.840 0.002 0.000 0.805 8 L CB 1.180 43.242 42.059 0.004 0.000 1.193 8 L HN 0.906 nan 8.230 nan 0.000 0.426 9 G N 1.109 109.909 108.800 0.000 0.000 2.473 9 G HA2 0.408 4.367 3.960 -0.000 0.000 0.321 9 G HA3 0.408 4.367 3.960 -0.000 0.000 0.321 9 G C -0.518 174.382 174.900 -0.000 0.000 1.200 9 G CA -0.556 44.543 45.100 -0.001 0.000 0.963 9 G HN 0.683 nan 8.290 nan 0.000 0.483 10 N N -0.776 117.924 118.700 -0.001 0.000 2.648 10 N HA -0.157 4.583 4.740 -0.000 0.000 0.265 10 N C -0.353 175.157 175.510 0.000 0.000 1.100 10 N CA 1.051 54.101 53.050 -0.001 0.000 0.715 10 N CB -1.274 37.212 38.487 -0.001 0.000 0.881 10 N HN 0.626 nan 8.380 nan 0.000 0.548 11 I N -1.110 119.460 120.570 0.000 0.000 3.067 11 I HA 0.808 4.978 4.170 -0.000 0.000 0.312 11 I C 1.144 177.261 176.117 0.001 0.000 1.073 11 I CA -0.518 60.783 61.300 0.001 0.000 1.016 11 I CB 1.955 39.955 38.000 0.001 0.000 1.227 11 I HN 0.357 nan 8.210 nan 0.000 0.456 12 G N 1.751 110.552 108.800 0.001 0.000 2.712 12 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.683 12 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.683 12 G C 0.127 175.028 174.900 0.001 0.000 1.320 12 G CA 0.147 45.248 45.100 0.000 0.000 0.847 12 G HN 0.880 nan 8.290 nan 0.000 0.553 13 K N -0.078 120.323 120.400 0.001 0.000 2.034 13 K HA -0.220 4.100 4.320 -0.000 0.000 0.214 13 K C 2.218 178.819 176.600 0.002 0.000 1.051 13 K CA 2.836 59.124 56.287 0.002 0.000 0.931 13 K CB -0.297 32.204 32.500 0.002 0.000 0.715 13 K HN 0.680 nan 8.250 nan 0.000 0.446 14 D N -1.750 118.651 120.400 0.001 0.000 2.363 14 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 14 D C 0.975 177.275 176.300 0.000 0.000 0.994 14 D CA 0.694 54.694 54.000 0.001 0.000 0.890 14 D CB -0.003 40.797 40.800 0.000 0.000 0.906 14 D HN 0.395 nan 8.370 nan 0.000 0.530 15 G N -0.143 108.658 108.800 0.001 0.000 2.258 15 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.274 15 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.274 15 G C 0.852 175.751 174.900 -0.000 0.000 1.021 15 G CA 0.772 45.872 45.100 0.000 0.000 0.798 15 G HN 0.828 nan 8.290 nan 0.000 0.507 16 K N -0.860 119.539 120.400 -0.001 0.000 2.478 16 K HA 0.555 4.875 4.320 -0.000 0.000 0.205 16 K C 0.691 177.291 176.600 -0.001 0.000 1.033 16 K CA 0.873 57.159 56.287 -0.001 0.000 1.091 16 K CB 0.207 32.706 32.500 -0.001 0.000 0.844 16 K HN 0.689 nan 8.250 nan 0.000 0.507 17 Q N 0.054 119.854 119.800 -0.001 0.000 2.241 17 Q HA 0.600 4.940 4.340 -0.000 0.000 0.262 17 Q C -0.433 175.566 176.000 -0.001 0.000 1.014 17 Q CA -0.912 54.890 55.803 -0.002 0.000 0.885 17 Q CB 2.104 30.841 28.738 -0.002 0.000 1.311 17 Q HN 0.423 nan 8.270 nan 0.000 0.461 18 T N -1.300 113.253 114.554 -0.002 0.000 2.912 18 T HA 0.630 4.980 4.350 -0.000 0.000 0.299 18 T C -1.277 173.422 174.700 -0.002 0.000 1.052 18 T CA -0.811 61.288 62.100 -0.001 0.000 0.996 18 T CB 1.235 70.102 68.868 -0.001 0.000 1.070 18 T HN 0.331 nan 8.240 nan 0.000 0.465 19 L N 2.627 123.850 121.223 -0.001 0.000 2.346 19 L HA 0.798 5.138 4.340 -0.000 0.000 0.276 19 L C -1.171 175.699 176.870 -0.000 0.000 1.006 19 L CA -0.846 53.993 54.840 -0.001 0.000 0.817 19 L CB 1.995 44.054 42.059 -0.001 0.000 1.272 19 L HN 0.708 nan 8.230 nan 0.000 0.421 20 V N 6.431 126.344 119.914 -0.001 0.000 2.350 20 V HA 0.442 4.562 4.120 -0.000 0.000 0.285 20 V C -0.144 175.950 176.094 0.000 0.000 1.014 20 V CA -0.497 61.803 62.300 -0.000 0.000 0.831 20 V CB 1.275 33.098 31.823 -0.001 0.000 1.000 20 V HN 0.586 nan 8.190 nan 0.000 0.433 21 L N 5.141 126.366 121.223 0.002 0.000 2.309 21 L HA 0.620 4.960 4.340 -0.000 0.000 0.282 21 L C 0.003 176.876 176.870 0.004 0.000 1.036 21 L CA -0.408 54.434 54.840 0.003 0.000 0.806 21 L CB 1.397 43.460 42.059 0.006 0.000 1.220 21 L HN 0.552 nan 8.230 nan 0.000 0.429 22 N N 2.541 121.244 118.700 0.004 0.000 2.314 22 N HA 0.416 5.156 4.740 -0.000 0.000 0.304 22 N C -2.637 172.876 175.510 0.006 0.000 1.073 22 N CA -1.545 51.508 53.050 0.004 0.000 0.822 22 N CB 2.125 40.614 38.487 0.003 0.000 1.280 22 N HN 0.206 nan 8.380 nan 0.000 0.489 23 P HA 0.125 nan 4.420 nan 0.000 0.264 23 P C 0.298 177.603 177.300 0.008 0.000 1.193 23 P CA 0.066 63.170 63.100 0.008 0.000 0.763 23 P CB 0.664 32.368 31.700 0.007 0.000 0.810 24 R N 2.589 123.095 120.500 0.010 0.000 2.596 24 R HA 0.379 4.719 4.340 -0.000 0.000 0.369 24 R C 0.696 177.002 176.300 0.011 0.000 1.042 24 R CA -0.015 56.090 56.100 0.009 0.000 1.120 24 R CB 0.005 30.311 30.300 0.010 0.000 1.353 24 R HN 0.829 nan 8.270 nan 0.000 0.564 25 G N 0.183 108.990 108.800 0.011 0.000 2.756 25 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.678 25 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.678 25 G C -1.002 173.906 174.900 0.014 0.000 1.349 25 G CA -0.647 44.460 45.100 0.011 0.000 0.847 25 G HN 0.007 nan 8.290 nan 0.000 0.548 26 V N 1.202 121.124 119.914 0.014 0.000 2.487 26 V HA 0.469 4.589 4.120 -0.000 0.000 0.298 26 V C 0.556 176.659 176.094 0.016 0.000 1.028 26 V CA -0.813 61.497 62.300 0.017 0.000 0.860 26 V CB 1.810 33.644 31.823 0.017 0.000 0.991 26 V HN 0.940 nan 8.190 nan 0.000 0.427 27 N N 7.106 125.816 118.700 0.018 0.000 2.405 27 N HA 0.132 4.872 4.740 -0.000 0.000 0.260 27 N C -1.462 174.057 175.510 0.016 0.000 1.152 27 N CA -1.244 51.816 53.050 0.016 0.000 0.948 27 N CB 1.895 40.392 38.487 0.017 0.000 1.111 27 N HN 0.401 nan 8.380 nan 0.000 0.485 28 P HA -0.076 nan 4.420 nan 0.000 0.225 28 P C 0.872 178.180 177.300 0.013 0.000 1.148 28 P CA 1.036 64.144 63.100 0.013 0.000 0.779 28 P CB 0.207 31.913 31.700 0.011 0.000 0.780 29 T N 0.566 115.128 114.554 0.012 0.000 2.904 29 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 29 T C 1.313 176.021 174.700 0.012 0.000 1.059 29 T CA 1.784 63.890 62.100 0.011 0.000 1.137 29 T CB -0.500 68.374 68.868 0.010 0.000 0.879 29 T HN 0.363 nan 8.240 nan 0.000 0.467 30 N N -0.504 118.205 118.700 0.015 0.000 2.118 30 N HA 0.262 5.002 4.740 -0.000 0.000 0.226 30 N C 0.986 176.510 175.510 0.023 0.000 1.305 30 N CA 0.317 53.377 53.050 0.018 0.000 0.890 30 N CB -0.124 38.374 38.487 0.018 0.000 1.118 30 N HN 0.318 nan 8.380 nan 0.000 0.511 31 G N 0.255 109.069 108.800 0.023 0.000 2.272 31 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.280 31 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.280 31 G C -0.667 174.252 174.900 0.031 0.000 1.067 31 G CA 0.372 45.488 45.100 0.027 0.000 0.902 31 G HN 0.305 nan 8.290 nan 0.000 0.500 32 V N 0.669 120.600 119.914 0.029 0.000 2.350 32 V HA 0.709 4.829 4.120 -0.000 0.000 0.276 32 V C 0.912 177.024 176.094 0.030 0.000 1.028 32 V CA -0.328 61.992 62.300 0.033 0.000 0.860 32 V CB 1.226 33.068 31.823 0.032 0.000 0.990 32 V HN 1.088 nan 8.190 nan 0.000 0.453 33 A N 4.660 127.500 122.820 0.033 0.000 2.425 33 A HA 0.695 5.015 4.320 -0.000 0.000 0.249 33 A C 0.359 177.960 177.584 0.029 0.000 1.084 33 A CA -0.103 51.951 52.037 0.028 0.000 0.781 33 A CB 0.359 19.376 19.000 0.029 0.000 1.019 33 A HN 0.775 nan 8.150 nan 0.000 0.490 34 S N 1.088 116.802 115.700 0.024 0.000 2.538 34 S HA 0.722 5.192 4.470 -0.000 0.000 0.288 34 S C -0.707 173.904 174.600 0.018 0.000 1.108 34 S CA -0.478 57.736 58.200 0.023 0.000 0.971 34 S CB 1.142 64.355 63.200 0.021 0.000 1.041 34 S HN 0.593 nan 8.310 nan 0.000 0.483 35 L N 1.869 123.103 121.223 0.018 0.000 2.327 35 L HA 0.894 5.234 4.340 -0.000 0.000 0.258 35 L C -0.380 176.496 176.870 0.010 0.000 1.024 35 L CA -0.762 54.086 54.840 0.014 0.000 0.825 35 L CB 2.303 44.371 42.059 0.014 0.000 1.386 35 L HN 0.862 nan 8.230 nan 0.000 0.417 36 S N -0.370 115.334 115.700 0.007 0.000 2.567 36 S HA 0.249 4.719 4.470 -0.000 0.000 0.270 36 S C -1.356 173.245 174.600 0.000 0.000 1.152 36 S CA -0.900 57.301 58.200 0.003 0.000 0.835 36 S CB 1.863 65.064 63.200 0.002 0.000 1.115 36 S HN 0.659 nan 8.310 nan 0.000 0.459 37 Q N 1.315 121.113 119.800 -0.003 0.000 2.293 37 Q HA 0.502 4.842 4.340 -0.000 0.000 0.263 37 Q C 0.154 176.151 176.000 -0.004 0.000 1.002 37 Q CA -0.436 55.365 55.803 -0.004 0.000 0.910 37 Q CB 0.834 29.568 28.738 -0.007 0.000 1.185 37 Q HN 1.022 nan 8.270 nan 0.000 0.401 38 A N 4.304 127.123 122.820 -0.002 0.000 2.594 38 A HA 0.331 4.651 4.320 -0.000 0.000 0.291 38 A C 0.429 178.011 177.584 -0.003 0.000 1.374 38 A CA 0.549 52.584 52.037 -0.002 0.000 1.025 38 A CB -0.590 18.409 19.000 -0.001 0.000 1.072 38 A HN 0.797 nan 8.150 nan 0.000 0.555 39 G N 0.086 108.884 108.800 -0.004 0.000 2.488 39 G HA2 0.525 4.484 3.960 -0.000 0.000 0.318 39 G HA3 0.525 4.484 3.960 -0.000 0.000 0.318 39 G C 0.963 175.861 174.900 -0.004 0.000 1.188 39 G CA 0.004 45.102 45.100 -0.005 0.000 0.944 39 G HN 0.973 nan 8.290 nan 0.000 0.495 40 A N -0.487 122.331 122.820 -0.004 0.000 1.898 40 A HA 0.237 4.557 4.320 -0.000 0.000 0.216 40 A C 0.967 178.549 177.584 -0.002 0.000 1.181 40 A CA 1.097 53.132 52.037 -0.003 0.000 0.620 40 A CB -0.301 18.697 19.000 -0.003 0.000 0.819 40 A HN 0.622 nan 8.150 nan 0.000 0.442 41 V N 1.485 121.397 119.914 -0.003 0.000 2.370 41 V HA 0.205 4.325 4.120 -0.000 0.000 0.283 41 V C -1.379 174.713 176.094 -0.003 0.000 1.023 41 V CA -1.210 61.089 62.300 -0.003 0.000 0.857 41 V CB 1.415 33.236 31.823 -0.003 0.000 0.985 41 V HN 0.290 nan 8.190 nan 0.000 0.443 42 P HA -0.226 nan 4.420 nan 0.000 0.216 42 P C 1.402 178.700 177.300 -0.003 0.000 1.153 42 P CA 1.971 65.070 63.100 -0.001 0.000 0.858 42 P CB 0.338 32.039 31.700 0.001 0.000 0.789 43 A N -0.425 122.394 122.820 -0.002 0.000 2.125 43 A HA -0.073 4.246 4.320 -0.000 0.000 0.219 43 A C 2.154 179.732 177.584 -0.009 0.000 1.156 43 A CA 1.038 53.074 52.037 -0.003 0.000 0.671 43 A CB -1.273 17.727 19.000 -0.001 0.000 0.794 43 A HN 0.207 nan 8.150 nan 0.000 0.459 44 L N -0.224 120.993 121.223 -0.010 0.000 2.700 44 L HA 0.167 4.507 4.340 -0.000 0.000 0.234 44 L C -0.202 176.657 176.870 -0.018 0.000 1.156 44 L CA -0.253 54.578 54.840 -0.016 0.000 0.946 44 L CB -0.029 42.022 42.059 -0.013 0.000 1.216 44 L HN 0.354 nan 8.230 nan 0.000 0.493 45 E N 1.317 121.508 120.200 -0.016 0.000 2.313 45 E HA 0.199 4.549 4.350 -0.000 0.000 0.276 45 E C -0.354 176.232 176.600 -0.023 0.000 1.031 45 E CA -0.342 56.049 56.400 -0.015 0.000 0.857 45 E CB 1.112 30.807 29.700 -0.009 0.000 1.040 45 E HN 0.110 nan 8.360 nan 0.000 0.408 46 K N 3.182 123.567 120.400 -0.024 0.000 2.298 46 K HA 0.277 4.597 4.320 -0.000 0.000 0.280 46 K C 0.012 176.601 176.600 -0.020 0.000 1.032 46 K CA 0.068 56.337 56.287 -0.031 0.000 0.958 46 K CB 0.821 33.304 32.500 -0.028 0.000 0.978 46 K HN 0.296 nan 8.250 nan 0.000 0.472 47 R N 1.006 121.494 120.500 -0.021 0.000 2.888 47 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 47 R C -1.143 175.160 176.300 0.006 0.000 1.020 47 R CA -1.054 55.043 56.100 -0.004 0.000 0.963 47 R CB 1.998 32.299 30.300 0.002 0.000 1.197 47 R HN 0.236 nan 8.270 nan 0.000 0.481 48 V N 0.574 120.498 119.914 0.017 0.000 2.808 48 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 48 V C -0.651 175.464 176.094 0.034 0.000 1.099 48 V CA -0.811 61.505 62.300 0.028 0.000 0.920 48 V CB 2.240 34.080 31.823 0.027 0.000 1.014 48 V HN 1.017 nan 8.190 nan 0.000 0.425 49 T N 0.872 115.452 114.554 0.044 0.000 2.893 49 T HA 0.889 5.239 4.350 -0.000 0.000 0.291 49 T C -1.030 173.704 174.700 0.056 0.000 1.028 49 T CA -0.778 61.349 62.100 0.046 0.000 0.995 49 T CB 1.942 70.838 68.868 0.046 0.000 1.051 49 T HN 0.433 nan 8.240 nan 0.000 0.470 50 V N 2.145 122.091 119.914 0.054 0.000 2.789 50 V HA 0.866 4.986 4.120 -0.000 0.000 0.311 50 V C -0.500 175.632 176.094 0.063 0.000 1.073 50 V CA -0.861 61.479 62.300 0.066 0.000 0.921 50 V CB 2.125 33.983 31.823 0.059 0.000 1.009 50 V HN 1.311 nan 8.190 nan 0.000 0.426 51 S N 2.256 118.003 115.700 0.079 0.000 2.603 51 S HA 0.711 5.181 4.470 -0.000 0.000 0.274 51 S C -1.283 173.375 174.600 0.098 0.000 1.168 51 S CA -0.701 57.544 58.200 0.075 0.000 0.963 51 S CB 1.620 64.859 63.200 0.065 0.000 1.078 51 S HN 0.469 nan 8.310 nan 0.000 0.477 52 V N 2.509 122.480 119.914 0.095 0.000 2.304 52 V HA 0.460 4.580 4.120 -0.000 0.000 0.278 52 V C 0.595 176.769 176.094 0.134 0.000 1.018 52 V CA -0.574 61.800 62.300 0.123 0.000 0.814 52 V CB 1.059 32.940 31.823 0.098 0.000 1.021 52 V HN 1.002 nan 8.190 nan 0.000 0.440 53 S N 3.072 118.860 115.700 0.146 0.000 2.544 53 S HA 0.021 4.491 4.470 -0.000 0.000 0.290 53 S C 1.162 175.871 174.600 0.183 0.000 1.276 53 S CA -0.122 58.150 58.200 0.121 0.000 1.075 53 S CB 0.620 63.868 63.200 0.081 0.000 0.849 53 S HN 0.726 nan 8.310 nan 0.000 0.494 54 Q N 2.822 122.698 119.800 0.126 0.000 2.472 54 Q HA 0.113 4.453 4.340 -0.000 0.000 0.208 54 Q C -1.387 174.627 176.000 0.023 0.000 0.958 54 Q CA -0.001 55.900 55.803 0.164 0.000 0.932 54 Q CB -0.958 27.843 28.738 0.105 0.000 1.007 54 Q HN 0.588 nan 8.270 nan 0.000 0.508 62 Y N 1.037 121.390 120.300 0.089 0.000 2.301 62 Y HA 0.382 4.932 4.550 -0.000 0.000 0.325 62 Y C 0.813 176.785 175.900 0.120 0.000 1.203 62 Y CA -0.074 58.094 58.100 0.113 0.000 1.255 62 Y CB 1.362 39.916 38.460 0.157 0.000 1.232 62 Y HN 0.252 nan 8.280 nan 0.000 0.501 63 K N 2.251 122.796 120.400 0.243 0.000 2.579 63 K HA 0.569 4.889 4.320 -0.000 0.000 0.250 63 K C -2.068 174.656 176.600 0.205 0.000 0.952 63 K CA -0.470 55.915 56.287 0.164 0.000 0.857 63 K CB 1.061 33.605 32.500 0.073 0.000 1.123 63 K HN 0.499 nan 8.250 nan 0.000 0.433 64 V N 4.421 124.502 119.914 0.278 0.000 2.394 64 V HA 0.321 4.441 4.120 -0.000 0.000 0.282 64 V C -0.380 175.904 176.094 0.316 0.000 1.031 64 V CA -0.548 61.936 62.300 0.306 0.000 0.881 64 V CB 1.308 33.349 31.823 0.362 0.000 0.982 64 V HN 0.769 nan 8.190 nan 0.000 0.451 65 Q N 3.852 123.776 119.800 0.206 0.000 2.337 65 Q HA 0.723 5.063 4.340 -0.000 0.000 0.270 65 Q C -1.948 174.133 176.000 0.136 0.000 1.043 65 Q CA -0.462 55.425 55.803 0.141 0.000 0.794 65 Q CB 2.391 31.172 28.738 0.072 0.000 1.281 65 Q HN 0.563 nan 8.270 nan 0.000 0.446 66 V N 3.756 123.746 119.914 0.126 0.000 2.604 66 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 66 V C -0.677 175.462 176.094 0.073 0.000 1.043 66 V CA -0.720 61.648 62.300 0.113 0.000 0.888 66 V CB 2.007 33.924 31.823 0.156 0.000 0.995 66 V HN 0.748 nan 8.190 nan 0.000 0.429 67 K N 4.175 124.617 120.400 0.069 0.000 2.435 67 K HA 0.732 5.052 4.320 -0.000 0.000 0.251 67 K C -1.380 175.260 176.600 0.067 0.000 0.954 67 K CA -0.746 55.583 56.287 0.069 0.000 0.820 67 K CB 3.084 35.628 32.500 0.072 0.000 1.292 67 K HN 0.667 nan 8.250 nan 0.000 0.436 68 I N 1.088 121.701 120.570 0.072 0.000 2.644 68 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 68 I C -1.772 174.356 176.117 0.018 0.000 1.180 68 I CA -0.388 60.937 61.300 0.041 0.000 1.040 68 I CB 1.960 39.978 38.000 0.030 0.000 1.255 68 I HN 0.648 nan 8.210 nan 0.000 0.422 69 Q N 6.063 125.841 119.800 -0.036 0.000 2.340 69 Q HA 0.488 4.828 4.340 -0.000 0.000 0.268 69 Q C -1.388 174.514 176.000 -0.164 0.000 1.031 69 Q CA -0.912 54.788 55.803 -0.171 0.000 0.804 69 Q CB 2.262 30.919 28.738 -0.136 0.000 1.286 69 Q HN 0.514 nan 8.270 nan 0.000 0.448 70 N N 3.584 122.148 118.700 -0.227 0.000 2.573 70 N HA 0.330 5.070 4.740 -0.000 0.000 0.262 70 N C -2.704 172.704 175.510 -0.168 0.000 1.029 70 N CA -1.371 51.591 53.050 -0.147 0.000 0.882 70 N CB 1.735 40.163 38.487 -0.099 0.000 1.204 70 N HN 0.323 nan 8.380 nan 0.000 0.519 71 P HA 0.246 nan 4.420 nan 0.000 0.277 71 P C -0.679 176.581 177.300 -0.068 0.000 1.240 71 P CA -0.153 62.884 63.100 -0.104 0.000 0.798 71 P CB 1.173 32.828 31.700 -0.075 0.000 0.979 72 T N 0.964 115.487 114.554 -0.052 0.000 2.840 72 T HA 0.576 4.926 4.350 -0.000 0.000 0.287 72 T C -0.327 174.360 174.700 -0.022 0.000 0.991 72 T CA -0.321 61.759 62.100 -0.034 0.000 0.964 72 T CB 1.260 70.111 68.868 -0.029 0.000 0.954 72 T HN 0.483 nan 8.240 nan 0.000 0.438 73 A N 1.705 124.514 122.820 -0.018 0.000 2.312 73 A HA 0.752 5.072 4.320 -0.000 0.000 0.326 73 A C 0.101 177.680 177.584 -0.008 0.000 1.172 73 A CA -0.684 51.346 52.037 -0.012 0.000 0.821 73 A CB 0.648 19.642 19.000 -0.011 0.000 1.166 73 A HN 0.981 nan 8.150 nan 0.000 0.493 74 C N 1.100 120.397 119.300 -0.006 0.000 2.562 74 C HA 0.865 5.325 4.460 -0.000 0.000 0.332 74 C C 0.709 175.697 174.990 -0.003 0.000 1.201 74 C CA -0.005 59.011 59.018 -0.004 0.000 1.803 74 C CB 1.209 28.948 27.740 -0.002 0.000 2.328 74 C HN 0.967 nan 8.230 nan 0.000 0.500 81 D N 1.352 121.753 120.400 0.000 0.000 2.362 81 D HA 0.602 5.242 4.640 -0.000 0.000 0.247 81 D C -2.400 173.900 176.300 -0.000 0.000 1.050 81 D CA -0.554 53.446 54.000 0.000 0.000 0.839 81 D CB 0.930 41.730 40.800 0.001 0.000 1.283 81 D HN 0.190 nan 8.370 nan 0.000 0.477 82 P HA 0.288 nan 4.420 nan 0.000 0.271 82 P C -0.835 176.464 177.300 -0.001 0.000 1.244 82 P CA -0.362 62.737 63.100 -0.002 0.000 0.793 82 P CB 0.545 32.244 31.700 -0.003 0.000 0.984 83 S N -1.442 114.257 115.700 -0.002 0.000 2.541 83 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 83 S C -0.850 173.748 174.600 -0.002 0.000 1.133 83 S CA -0.919 57.281 58.200 -0.000 0.000 0.876 83 S CB 0.920 64.121 63.200 0.002 0.000 1.105 83 S HN 0.103 nan 8.310 nan 0.000 0.470 84 V N 3.120 123.033 119.914 -0.002 0.000 2.405 84 V HA 0.233 4.353 4.120 -0.000 0.000 0.264 84 V C 1.753 177.847 176.094 0.001 0.000 1.048 84 V CA 0.265 62.562 62.300 -0.005 0.000 0.966 84 V CB 0.047 31.865 31.823 -0.007 0.000 1.015 84 V HN 1.183 nan 8.190 nan 0.000 0.477 85 T N 2.915 117.468 114.554 -0.002 0.000 2.896 85 T HA 0.076 4.426 4.350 -0.000 0.000 0.263 85 T C 0.662 175.367 174.700 0.009 0.000 1.050 85 T CA 0.400 62.503 62.100 0.004 0.000 1.140 85 T CB 0.122 68.991 68.868 0.002 0.000 0.877 85 T HN 0.740 nan 8.240 nan 0.000 0.457 86 R N -0.572 119.928 120.500 0.000 0.000 2.712 86 R HA 0.586 4.926 4.340 -0.000 0.000 0.272 86 R C -2.025 174.253 176.300 -0.036 0.000 1.032 86 R CA -1.090 55.014 56.100 0.006 0.000 0.874 86 R CB 1.175 31.483 30.300 0.014 0.000 1.256 86 R HN 0.180 nan 8.270 nan 0.000 0.468 87 Q N 0.099 119.862 119.800 -0.063 0.000 2.421 87 Q HA 0.696 5.036 4.340 -0.000 0.000 0.280 87 Q C -1.355 174.468 176.000 -0.294 0.000 1.085 87 Q CA -1.148 54.509 55.803 -0.244 0.000 0.807 87 Q CB 2.983 31.446 28.738 -0.459 0.000 1.405 87 Q HN 0.736 nan 8.270 nan 0.000 0.419 88 A N 1.560 124.180 122.820 -0.333 0.000 2.317 88 A HA 0.748 5.068 4.320 -0.000 0.000 0.327 88 A C -1.603 175.795 177.584 -0.311 0.000 1.178 88 A CA -0.261 51.668 52.037 -0.180 0.000 0.817 88 A CB 0.434 19.384 19.000 -0.083 0.000 1.189 88 A HN 0.586 nan 8.150 nan 0.000 0.489 89 Y N 0.140 120.440 120.300 0.001 0.000 2.524 89 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 89 Y C 0.340 176.239 175.900 -0.002 0.000 1.012 89 Y CA -0.560 57.540 58.100 0.000 0.000 1.068 89 Y CB 2.466 40.925 38.460 -0.002 0.000 1.249 89 Y HN 0.884 nan 8.280 nan 0.000 0.468 90 A N 1.753 124.676 122.820 0.172 0.000 2.402 90 A HA 0.532 4.852 4.320 -0.000 0.000 0.291 90 A C -1.993 175.636 177.584 0.075 0.000 1.051 90 A CA -0.571 51.520 52.037 0.091 0.000 0.716 90 A CB 1.106 20.140 19.000 0.057 0.000 1.223 90 A HN 0.618 nan 8.150 nan 0.000 0.425 91 D N 2.112 122.534 120.400 0.037 0.000 2.492 91 D HA 0.587 5.227 4.640 -0.000 0.000 0.248 91 D C -1.166 175.109 176.300 -0.042 0.000 1.101 91 D CA -0.003 54.001 54.000 0.008 0.000 0.840 91 D CB 1.920 42.716 40.800 -0.007 0.000 1.209 91 D HN 0.256 nan 8.370 nan 0.000 0.524 92 V N 2.624 122.503 119.914 -0.058 0.000 2.735 92 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 92 V C 0.060 176.026 176.094 -0.214 0.000 1.061 92 V CA -0.721 61.475 62.300 -0.173 0.000 0.913 92 V CB 2.038 33.768 31.823 -0.155 0.000 1.005 92 V HN 0.760 nan 8.190 nan 0.000 0.428 93 T N 0.402 114.719 114.554 -0.395 0.000 2.933 93 T HA 0.810 5.160 4.350 -0.000 0.000 0.305 93 T C -1.235 173.138 174.700 -0.544 0.000 1.092 93 T CA -0.508 61.416 62.100 -0.292 0.000 1.008 93 T CB 1.632 70.408 68.868 -0.154 0.000 1.102 93 T HN 0.199 nan 8.240 nan 0.000 0.469 94 F N 0.866 120.763 119.950 -0.088 0.000 2.551 94 F HA 0.746 5.273 4.527 -0.000 0.000 0.316 94 F C 0.514 176.047 175.800 -0.446 0.000 1.089 94 F CA -0.778 57.057 58.000 -0.275 0.000 0.915 94 F CB 2.587 41.521 39.000 -0.110 0.000 1.186 94 F HN 0.709 nan 8.300 nan 0.000 0.456 95 S N 2.931 118.292 115.700 -0.565 0.000 2.532 95 S HA 0.840 5.310 4.470 -0.000 0.000 0.299 95 S C -1.549 172.627 174.600 -0.706 0.000 1.105 95 S CA -0.364 57.581 58.200 -0.425 0.000 1.018 95 S CB 0.369 63.450 63.200 -0.197 0.000 1.021 95 S HN 0.389 nan 8.310 nan 0.000 0.483 96 F N 1.618 121.666 119.950 0.164 0.000 2.581 96 F HA 0.392 4.919 4.527 -0.000 0.000 0.311 96 F C 0.734 176.637 175.800 0.172 0.000 1.113 96 F CA -0.817 57.275 58.000 0.153 0.000 0.935 96 F CB 1.798 40.882 39.000 0.140 0.000 1.232 96 F HN 0.559 nan 8.300 nan 0.000 0.445 97 T N -1.515 113.231 114.554 0.319 0.000 2.828 97 T HA 0.255 4.605 4.350 -0.000 0.000 0.290 97 T C 0.680 175.534 174.700 0.255 0.000 1.019 97 T CA -0.676 61.563 62.100 0.232 0.000 1.031 97 T CB 0.952 69.945 68.868 0.207 0.000 1.001 97 T HN 0.687 nan 8.240 nan 0.000 0.531 98 Q N -0.564 119.319 119.800 0.138 0.000 2.547 98 Q HA 0.092 4.432 4.340 -0.000 0.000 0.217 98 Q C -0.187 175.698 176.000 -0.190 0.000 0.978 98 Q CA 0.989 56.833 55.803 0.068 0.000 0.962 98 Q CB -0.583 28.126 28.738 -0.048 0.000 0.990 98 Q HN 0.783 nan 8.270 nan 0.000 0.538 99 Y N -0.078 120.297 120.300 0.125 0.000 2.641 99 Y HA 0.265 4.815 4.550 -0.000 0.000 0.248 99 Y C 0.423 176.357 175.900 0.057 0.000 1.170 99 Y CA -0.862 57.282 58.100 0.072 0.000 1.201 99 Y CB 0.410 38.904 38.460 0.058 0.000 1.232 99 Y HN 0.213 nan 8.280 nan 0.000 0.537 100 S N -0.030 115.779 115.700 0.181 0.000 2.617 100 S HA 0.535 5.005 4.470 -0.000 0.000 0.259 100 S C 0.488 175.096 174.600 0.014 0.000 1.301 100 S CA 0.077 58.341 58.200 0.107 0.000 0.984 100 S CB 1.432 64.698 63.200 0.109 0.000 0.954 100 S HN 0.287 nan 8.310 nan 0.000 0.572 101 T N -2.567 111.961 114.554 -0.043 0.000 2.838 101 T HA 0.476 4.826 4.350 -0.000 0.000 0.292 101 T C 0.032 174.658 174.700 -0.122 0.000 1.113 101 T CA -0.681 61.380 62.100 -0.065 0.000 1.008 101 T CB 1.016 69.869 68.868 -0.025 0.000 1.259 101 T HN 0.343 nan 8.240 nan 0.000 0.520 102 D N 0.611 120.949 120.400 -0.104 0.000 2.156 102 D HA -0.094 4.546 4.640 -0.000 0.000 0.190 102 D C 1.893 178.143 176.300 -0.083 0.000 0.998 102 D CA 1.897 55.831 54.000 -0.110 0.000 0.842 102 D CB -0.349 40.407 40.800 -0.073 0.000 0.974 102 D HN 0.786 nan 8.370 nan 0.000 0.447 103 E N 0.501 120.679 120.200 -0.036 0.000 2.113 103 E HA -0.247 4.103 4.350 -0.000 0.000 0.210 103 E C 2.023 178.646 176.600 0.038 0.000 1.040 103 E CA 1.676 58.083 56.400 0.013 0.000 0.847 103 E CB -0.129 29.578 29.700 0.013 0.000 0.755 103 E HN 0.418 nan 8.360 nan 0.000 0.459 104 E N -0.374 119.818 120.200 -0.014 0.000 2.023 104 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 104 E C 2.286 178.894 176.600 0.013 0.000 1.003 104 E CA 1.358 57.760 56.400 0.004 0.000 0.809 104 E CB -0.130 29.568 29.700 -0.003 0.000 0.755 104 E HN 0.082 nan 8.360 nan 0.000 0.449 105 R N 0.677 121.042 120.500 -0.225 0.000 2.080 105 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 105 R C 2.338 178.554 176.300 -0.141 0.000 1.137 105 R CA 1.463 57.293 56.100 -0.450 0.000 0.943 105 R CB -0.642 29.125 30.300 -0.888 0.000 0.846 105 R HN 0.185 nan 8.270 nan 0.000 0.431 106 A N 0.607 123.364 122.820 -0.105 0.000 1.884 106 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 106 A C 2.063 179.673 177.584 0.042 0.000 1.197 106 A CA 1.724 53.734 52.037 -0.045 0.000 0.637 106 A CB -0.926 18.056 19.000 -0.030 0.000 0.827 106 A HN 0.375 nan 8.150 nan 0.000 0.450 107 F N 0.722 120.656 119.950 -0.027 0.000 2.043 107 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 107 F C 2.397 178.229 175.800 0.055 0.000 1.118 107 F CA 2.378 60.387 58.000 0.015 0.000 1.202 107 F CB -0.598 38.417 39.000 0.026 0.000 0.965 107 F HN 0.051 nan 8.300 nan 0.000 0.482 108 V N 1.261 121.433 119.914 0.431 0.000 2.250 108 V HA -0.382 3.738 4.120 -0.000 0.000 0.250 108 V C 2.656 178.895 176.094 0.241 0.000 1.060 108 V CA 2.375 64.906 62.300 0.384 0.000 1.030 108 V CB -0.923 31.192 31.823 0.486 0.000 0.643 108 V HN 0.362 nan 8.190 nan 0.000 0.445 109 R N 0.520 121.098 120.500 0.129 0.000 2.097 109 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 109 R C 2.509 178.828 176.300 0.032 0.000 1.135 109 R CA 2.773 58.895 56.100 0.036 0.000 0.934 109 R CB -0.997 29.239 30.300 -0.106 0.000 0.846 109 R HN 0.745 nan 8.270 nan 0.000 0.431 110 T N -0.951 113.578 114.554 -0.041 0.000 2.720 110 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 110 T C 1.840 176.478 174.700 -0.103 0.000 1.037 110 T CA 1.544 63.590 62.100 -0.091 0.000 1.144 110 T CB -0.432 68.338 68.868 -0.162 0.000 0.864 110 T HN 0.470 nan 8.240 nan 0.000 0.444 111 E N 0.724 120.835 120.200 -0.149 0.000 2.049 111 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 111 E C 2.172 178.772 176.600 0.001 0.000 1.007 111 E CA 1.325 57.657 56.400 -0.113 0.000 0.809 111 E CB -0.279 29.394 29.700 -0.044 0.000 0.749 111 E HN 0.388 nan 8.360 nan 0.000 0.450 112 L N 1.087 122.353 121.223 0.073 0.000 1.990 112 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 112 L C 2.330 179.235 176.870 0.059 0.000 1.072 112 L CA 2.509 57.407 54.840 0.096 0.000 0.755 112 L CB -1.063 41.106 42.059 0.184 0.000 0.889 112 L HN 0.228 nan 8.230 nan 0.000 0.432 113 A N -0.349 122.501 122.820 0.050 0.000 1.859 113 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 113 A C 2.492 180.080 177.584 0.007 0.000 1.198 113 A CA 2.658 54.712 52.037 0.028 0.000 0.629 113 A CB -1.485 17.522 19.000 0.012 0.000 0.830 113 A HN 0.656 nan 8.150 nan 0.000 0.446 114 A N -0.529 122.282 122.820 -0.015 0.000 1.892 114 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 114 A C 2.230 179.810 177.584 -0.007 0.000 1.188 114 A CA 1.703 53.726 52.037 -0.023 0.000 0.631 114 A CB -0.720 18.249 19.000 -0.051 0.000 0.822 114 A HN 0.508 nan 8.150 nan 0.000 0.447 115 L N -0.747 120.477 121.223 0.002 0.000 2.042 115 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 115 L C 2.451 179.328 176.870 0.012 0.000 1.076 115 L CA 1.267 56.114 54.840 0.011 0.000 0.749 115 L CB -0.471 41.602 42.059 0.023 0.000 0.893 115 L HN 0.404 nan 8.230 nan 0.000 0.432 116 L N -0.752 120.481 121.223 0.017 0.000 2.353 116 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 116 L C 2.421 179.298 176.870 0.011 0.000 1.133 116 L CA 0.793 55.643 54.840 0.017 0.000 0.798 116 L CB -0.530 41.544 42.059 0.025 0.000 0.922 116 L HN 0.253 nan 8.230 nan 0.000 0.445 117 A N -1.475 121.349 122.820 0.006 0.000 2.169 117 A HA 0.039 4.359 4.320 -0.000 0.000 0.210 117 A C 1.355 178.940 177.584 0.002 0.000 1.168 117 A CA 0.047 52.086 52.037 0.003 0.000 0.813 117 A CB 0.027 19.026 19.000 -0.001 0.000 0.861 117 A HN 0.232 nan 8.150 nan 0.000 0.481 118 S N 1.323 117.024 115.700 0.002 0.000 2.537 118 S HA 0.175 4.645 4.470 -0.000 0.000 0.286 118 S C -0.743 173.859 174.600 0.002 0.000 1.299 118 S CA -0.833 57.368 58.200 0.001 0.000 1.067 118 S CB 0.754 63.954 63.200 0.001 0.000 0.864 118 S HN 0.285 nan 8.310 nan 0.000 0.494 119 P HA -0.188 nan 4.420 nan 0.000 0.216 119 P C 1.833 179.135 177.300 0.004 0.000 1.154 119 P CA 0.827 63.928 63.100 0.002 0.000 0.865 119 P CB -0.129 31.570 31.700 -0.000 0.000 0.789 120 L N -0.462 120.760 121.223 -0.001 0.000 2.021 120 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 120 L C 2.413 179.287 176.870 0.007 0.000 1.074 120 L CA 2.019 56.858 54.840 -0.002 0.000 0.760 120 L CB -1.306 40.748 42.059 -0.008 0.000 0.889 120 L HN -0.007 nan 8.230 nan 0.000 0.433 121 L N -0.235 120.993 121.223 0.009 0.000 2.131 121 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 121 L C 2.736 179.614 176.870 0.014 0.000 1.087 121 L CA 1.123 55.971 54.840 0.013 0.000 0.767 121 L CB -0.272 41.795 42.059 0.013 0.000 0.917 121 L HN 0.383 nan 8.230 nan 0.000 0.441 122 I N -1.969 118.608 120.570 0.012 0.000 2.264 122 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 122 I C 2.003 178.130 176.117 0.016 0.000 1.111 122 I CA 2.085 63.393 61.300 0.013 0.000 1.382 122 I CB -0.452 37.554 38.000 0.010 0.000 1.060 122 I HN 0.182 nan 8.210 nan 0.000 0.418 123 D N 1.325 121.735 120.400 0.018 0.000 2.117 123 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 123 D C 2.241 178.557 176.300 0.028 0.000 0.982 123 D CA 1.664 55.678 54.000 0.024 0.000 0.828 123 D CB 0.053 40.870 40.800 0.028 0.000 0.967 123 D HN 0.498 nan 8.370 nan 0.000 0.464 124 A N -0.080 122.756 122.820 0.027 0.000 1.902 124 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 124 A C 2.283 179.881 177.584 0.024 0.000 1.181 124 A CA 1.208 53.263 52.037 0.029 0.000 0.623 124 A CB -0.579 18.437 19.000 0.026 0.000 0.818 124 A HN 0.342 nan 8.150 nan 0.000 0.443 125 I N -0.852 119.731 120.570 0.021 0.000 2.405 125 I HA -0.096 4.074 4.170 -0.000 0.000 0.236 125 I C 1.930 178.057 176.117 0.018 0.000 1.071 125 I CA 1.081 62.392 61.300 0.019 0.000 1.398 125 I CB -0.662 37.349 38.000 0.018 0.000 1.162 125 I HN 0.148 nan 8.210 nan 0.000 0.432 126 D N 0.720 121.129 120.400 0.016 0.000 2.149 126 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 126 D C 1.853 178.162 176.300 0.015 0.000 1.001 126 D CA 1.299 55.307 54.000 0.014 0.000 0.849 126 D CB -0.161 40.646 40.800 0.012 0.000 0.939 126 D HN 0.295 nan 8.370 nan 0.000 0.449 127 Q N -0.531 119.279 119.800 0.018 0.000 2.219 127 Q HA 0.187 4.527 4.340 -0.000 0.000 0.209 127 Q C 0.211 176.223 176.000 0.020 0.000 0.854 127 Q CA -0.393 55.421 55.803 0.018 0.000 0.960 127 Q CB 0.698 29.449 28.738 0.021 0.000 1.116 127 Q HN 0.129 nan 8.270 nan 0.000 0.500 128 L N 1.757 122.993 121.223 0.020 0.000 3.854 128 L HA -0.241 4.099 4.340 -0.000 0.000 0.460 128 L C -0.549 176.336 176.870 0.024 0.000 1.228 128 L CA 0.739 55.592 54.840 0.021 0.000 0.760 128 L CB -1.775 40.294 42.059 0.017 0.000 1.597 128 L HN 0.262 nan 8.230 nan 0.000 0.852 129 N N 1.766 120.485 118.700 0.033 0.000 2.518 129 N HA 0.391 5.131 4.740 -0.000 0.000 0.254 129 N C -2.262 173.286 175.510 0.063 0.000 0.979 129 N CA -1.220 51.857 53.050 0.046 0.000 0.930 129 N CB 2.089 40.608 38.487 0.053 0.000 1.152 129 N HN 0.110 nan 8.380 nan 0.000 0.505 130 P HA 0.086 nan 4.420 nan 0.000 0.270 130 P C -0.931 176.461 177.300 0.154 0.000 1.223 130 P CA -0.323 62.827 63.100 0.084 0.000 0.785 130 P CB 0.974 32.713 31.700 0.066 0.000 0.923 131 A N 2.029 124.928 122.820 0.130 0.000 2.303 131 A HA 0.709 5.029 4.320 -0.000 0.000 0.317 131 A C -0.694 177.007 177.584 0.195 0.000 1.149 131 A CA -0.328 51.782 52.037 0.122 0.000 0.822 131 A CB 0.266 19.283 19.000 0.029 0.000 1.131 131 A HN 0.682 nan 8.150 nan 0.000 0.493 132 Y N 0.000 120.303 120.300 0.004 0.000 2.660 132 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 132 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 132 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 132 Y HN 0.000 nan 8.280 nan 0.000 0.758