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 3g4z_1_B DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVFD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKALSAAKG SKDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.281 175.328 -0.078 0.000 0.993 1 H CA 0.000 55.715 56.048 -0.555 0.000 1.023 1 H CB 0.000 29.611 29.762 -0.252 0.000 1.292 2 C N -1.387 118.041 119.300 0.212 0.000 2.700 2 C HA 0.502 4.969 4.460 0.011 0.000 0.297 2 C C 0.630 175.702 174.990 0.136 0.000 1.293 2 C CA 0.515 59.661 59.018 0.214 0.000 1.756 2 C CB 0.454 28.300 27.740 0.176 0.000 2.210 2 C HN 0.596 nan 8.230 nan 0.000 0.553 3 D N -0.668 119.802 120.400 0.117 0.000 2.981 3 D HA -0.112 4.534 4.640 0.011 0.000 0.213 3 D C 0.210 176.559 176.300 0.083 0.000 1.054 3 D CA 0.595 54.673 54.000 0.129 0.000 0.815 3 D CB -1.517 39.361 40.800 0.129 0.000 1.063 3 D HN 0.422 nan 8.370 nan 0.000 0.446 4 L N 0.751 122.008 121.223 0.057 0.000 2.102 4 L HA 0.301 4.647 4.340 0.011 0.000 0.202 4 L C -1.043 175.853 176.870 0.043 0.000 1.076 4 L CA 1.091 55.954 54.840 0.038 0.000 0.761 4 L CB -0.984 41.084 42.059 0.014 0.000 0.921 4 L HN 0.183 nan 8.230 nan 0.000 0.444 5 P HA 0.091 nan 4.420 nan 0.000 0.275 5 P C 0.525 177.839 177.300 0.024 0.000 1.228 5 P CA -0.070 63.074 63.100 0.074 0.000 0.786 5 P CB 1.092 32.862 31.700 0.117 0.000 0.927 6 C N -0.631 118.647 119.300 -0.036 0.000 2.735 6 C HA 0.447 4.914 4.460 0.011 0.000 0.271 6 C C 1.555 176.498 174.990 -0.079 0.000 1.281 6 C CA 0.458 59.423 59.018 -0.087 0.000 1.719 6 C CB -1.310 26.330 27.740 -0.167 0.000 2.024 6 C HN 0.845 nan 8.230 nan 0.000 0.566 7 G N 0.847 109.631 108.800 -0.026 0.000 2.179 7 G HA2 -0.185 3.782 3.960 0.011 0.000 0.257 7 G HA3 -0.185 3.782 3.960 0.011 0.000 0.257 7 G C 0.020 174.909 174.900 -0.018 0.000 1.010 7 G CA 0.571 45.748 45.100 0.128 0.000 0.736 7 G HN 1.534 nan 8.290 nan 0.000 0.513 8 V N 0.344 120.002 119.914 -0.427 0.000 2.328 8 V HA 0.830 4.956 4.120 0.011 0.000 0.278 8 V C -0.567 175.084 176.094 -0.740 0.000 1.021 8 V CA -0.999 61.043 62.300 -0.430 0.000 0.838 8 V CB 0.346 31.938 31.823 -0.385 0.000 0.999 8 V HN 0.280 nan 8.190 nan 0.000 0.447 9 F N 4.491 124.367 119.950 -0.123 0.000 2.599 9 F HA 0.720 5.252 4.527 0.009 0.000 0.311 9 F C -0.326 175.237 175.800 -0.395 0.000 1.076 9 F CA -0.703 57.166 58.000 -0.219 0.000 0.937 9 F CB 2.330 41.156 39.000 -0.290 0.000 1.282 9 F HN 0.421 nan 8.300 nan 0.000 0.460 10 D N 2.182 122.374 120.400 -0.346 0.000 2.861 10 D HA 0.283 4.929 4.640 0.011 0.000 0.216 10 D C -2.438 173.557 176.300 -0.508 0.000 1.323 10 D CA -1.808 51.868 54.000 -0.539 0.000 0.917 10 D CB 2.658 43.391 40.800 -0.112 0.000 1.582 10 D HN 0.043 nan 8.370 nan 0.000 0.576 11 P HA 0.013 nan 4.420 nan 0.000 0.231 11 P C 1.018 178.219 177.300 -0.165 0.000 1.158 11 P CA 0.734 63.612 63.100 -0.370 0.000 0.763 11 P CB 0.249 31.746 31.700 -0.339 0.000 0.805 12 A N -0.136 122.614 122.820 -0.116 0.000 2.024 12 A HA -0.260 4.066 4.320 0.011 0.000 0.220 12 A C 2.193 179.712 177.584 -0.107 0.000 1.164 12 A CA 1.405 53.412 52.037 -0.050 0.000 0.643 12 A CB -0.962 18.044 19.000 0.009 0.000 0.806 12 A HN 0.236 nan 8.150 nan 0.000 0.451 13 Q N -0.635 119.037 119.800 -0.213 0.000 2.050 13 Q HA -0.128 4.219 4.340 0.011 0.000 0.202 13 Q C 2.475 178.297 176.000 -0.297 0.000 0.980 13 Q CA 1.425 56.985 55.803 -0.405 0.000 0.840 13 Q CB -0.394 27.863 28.738 -0.802 0.000 0.898 13 Q HN 0.690 nan 8.270 nan 0.000 0.424 14 A N 1.426 124.163 122.820 -0.138 0.000 1.902 14 A HA -0.211 4.115 4.320 0.011 0.000 0.217 14 A C 2.080 179.691 177.584 0.044 0.000 1.181 14 A CA 1.398 53.475 52.037 0.068 0.000 0.623 14 A CB -0.546 18.501 19.000 0.078 0.000 0.818 14 A HN 0.223 nan 8.150 nan 0.000 0.443 15 R N -0.258 120.245 120.500 0.006 0.000 2.080 15 R HA -0.150 4.196 4.340 0.011 0.000 0.236 15 R C 1.995 178.307 176.300 0.021 0.000 1.137 15 R CA 2.070 58.182 56.100 0.019 0.000 0.943 15 R CB -0.461 29.849 30.300 0.017 0.000 0.846 15 R HN 0.553 nan 8.270 nan 0.000 0.431 16 I N 1.015 121.588 120.570 0.005 0.000 2.179 16 I HA -0.261 3.915 4.170 0.011 0.000 0.242 16 I C 2.316 178.450 176.117 0.028 0.000 1.088 16 I CA 1.234 62.540 61.300 0.009 0.000 1.357 16 I CB -0.298 37.698 38.000 -0.006 0.000 1.051 16 I HN 0.211 nan 8.210 nan 0.000 0.409 17 E N 0.945 121.175 120.200 0.050 0.000 2.077 17 E HA -0.202 4.155 4.350 0.011 0.000 0.193 17 E C 2.338 178.968 176.600 0.050 0.000 0.989 17 E CA 1.516 57.956 56.400 0.067 0.000 0.800 17 E CB -0.369 29.408 29.700 0.128 0.000 0.746 17 E HN 0.529 nan 8.360 nan 0.000 0.452 18 A N 1.295 124.146 122.820 0.052 0.000 1.969 18 A HA -0.178 4.149 4.320 0.011 0.000 0.218 18 A C 2.031 179.635 177.584 0.033 0.000 1.169 18 A CA 1.287 53.350 52.037 0.043 0.000 0.635 18 A CB -0.375 18.655 19.000 0.050 0.000 0.810 18 A HN 0.198 nan 8.150 nan 0.000 0.445 19 E N -0.015 120.203 120.200 0.030 0.000 2.077 19 E HA -0.125 4.231 4.350 0.011 0.000 0.193 19 E C 2.257 178.869 176.600 0.021 0.000 0.989 19 E CA 1.327 57.741 56.400 0.024 0.000 0.800 19 E CB -0.134 29.578 29.700 0.021 0.000 0.746 19 E HN 0.591 nan 8.360 nan 0.000 0.452 20 S N 0.397 116.109 115.700 0.021 0.000 2.368 20 S HA -0.142 4.335 4.470 0.011 0.000 0.225 20 S C 2.189 176.796 174.600 0.011 0.000 1.030 20 S CA 0.852 59.061 58.200 0.016 0.000 0.999 20 S CB -0.189 63.019 63.200 0.014 0.000 0.844 20 S HN 0.065 nan 8.310 nan 0.000 0.459 21 V N 2.030 121.952 119.914 0.013 0.000 2.255 21 V HA -0.226 3.900 4.120 0.011 0.000 0.247 21 V C 2.475 178.575 176.094 0.010 0.000 1.051 21 V CA 1.887 64.192 62.300 0.008 0.000 1.018 21 V CB -0.501 31.330 31.823 0.013 0.000 0.641 21 V HN 0.445 nan 8.190 nan 0.000 0.445 22 K N -0.167 120.243 120.400 0.017 0.000 2.057 22 K HA -0.147 4.180 4.320 0.011 0.000 0.206 22 K C 2.206 178.818 176.600 0.020 0.000 1.050 22 K CA 1.429 57.727 56.287 0.018 0.000 0.935 22 K CB -0.281 32.232 32.500 0.020 0.000 0.715 22 K HN 0.432 nan 8.250 nan 0.000 0.439 23 A N 0.745 123.578 122.820 0.021 0.000 1.902 23 A HA -0.117 4.210 4.320 0.011 0.000 0.217 23 A C 2.226 179.830 177.584 0.033 0.000 1.181 23 A CA 1.604 53.657 52.037 0.027 0.000 0.623 23 A CB -0.646 18.369 19.000 0.025 0.000 0.818 23 A HN 0.165 nan 8.150 nan 0.000 0.443 24 V N -0.034 119.890 119.914 0.016 0.000 2.287 24 V HA -0.346 3.780 4.120 0.011 0.000 0.248 24 V C 2.657 178.759 176.094 0.013 0.000 1.053 24 V CA 2.336 64.636 62.300 0.001 0.000 1.027 24 V CB -0.982 30.817 31.823 -0.040 0.000 0.646 24 V HN 0.646 nan 8.190 nan 0.000 0.447 25 Q N -0.384 119.423 119.800 0.012 0.000 2.096 25 Q HA -0.260 4.087 4.340 0.011 0.000 0.204 25 Q C 2.314 178.337 176.000 0.039 0.000 0.982 25 Q CA 1.969 57.782 55.803 0.018 0.000 0.850 25 Q CB -0.200 28.547 28.738 0.015 0.000 0.901 25 Q HN 0.707 nan 8.270 nan 0.000 0.422 26 E N 0.573 120.798 120.200 0.041 0.000 2.077 26 E HA -0.153 4.203 4.350 0.011 0.000 0.193 26 E C 1.910 178.555 176.600 0.074 0.000 0.989 26 E CA 0.780 57.209 56.400 0.047 0.000 0.800 26 E CB 0.069 29.792 29.700 0.037 0.000 0.746 26 E HN 0.220 nan 8.360 nan 0.000 0.452 27 K N 0.280 120.744 120.400 0.106 0.000 2.147 27 K HA -0.074 4.252 4.320 0.011 0.000 0.205 27 K C 2.090 178.860 176.600 0.284 0.000 1.049 27 K CA 0.984 57.387 56.287 0.192 0.000 0.936 27 K CB -0.102 32.566 32.500 0.280 0.000 0.722 27 K HN 0.205 nan 8.250 nan 0.000 0.446 28 M N 0.268 119.996 119.600 0.213 0.000 2.279 28 M HA -0.123 4.363 4.480 0.011 0.000 0.264 28 M C 2.232 178.625 176.300 0.156 0.000 1.062 28 M CA 1.265 56.693 55.300 0.214 0.000 1.099 28 M CB -0.335 32.312 32.600 0.078 0.000 1.394 28 M HN 0.125 nan 8.290 nan 0.000 0.426 29 A N 0.036 122.916 122.820 0.100 0.000 2.119 29 A HA 0.086 4.413 4.320 0.011 0.000 0.217 29 A C 2.047 179.657 177.584 0.044 0.000 1.153 29 A CA 1.489 53.562 52.037 0.060 0.000 0.692 29 A CB -0.735 18.289 19.000 0.041 0.000 0.799 29 A HN 0.555 nan 8.150 nan 0.000 0.458 30 G N -1.382 107.443 108.800 0.042 0.000 3.453 30 G HA2 0.304 4.271 3.960 0.011 0.000 0.263 30 G HA3 0.304 4.271 3.960 0.011 0.000 0.263 30 G C -0.124 174.729 174.900 -0.079 0.000 1.060 30 G CA 0.071 45.162 45.100 -0.014 0.000 0.793 30 G HN 0.314 nan 8.290 nan 0.000 0.532 31 N N 1.103 119.765 118.700 -0.063 0.000 2.699 31 N HA 0.087 4.833 4.740 0.011 0.000 0.271 31 N C -0.390 175.135 175.510 0.024 0.000 1.216 31 N CA -0.480 52.469 53.050 -0.169 0.000 0.844 31 N CB 1.538 39.607 38.487 -0.697 0.000 1.462 31 N HN 0.052 nan 8.380 nan 0.000 0.555 32 D N 0.671 121.088 120.400 0.028 0.000 2.328 32 D HA 0.002 4.649 4.640 0.011 0.000 0.226 32 D C 0.017 176.372 176.300 0.092 0.000 1.066 32 D CA -0.151 53.892 54.000 0.073 0.000 0.861 32 D CB -0.186 40.639 40.800 0.042 0.000 0.912 32 D HN 0.490 nan 8.370 nan 0.000 0.521 33 D N 0.858 121.318 120.400 0.099 0.000 2.487 33 D HA -0.005 4.641 4.640 0.011 0.000 0.243 33 D C -1.475 174.928 176.300 0.173 0.000 1.154 33 D CA -1.171 52.904 54.000 0.125 0.000 0.876 33 D CB 1.362 42.239 40.800 0.129 0.000 1.161 33 D HN -0.121 nan 8.370 nan 0.000 0.478 34 P HA -0.162 nan 4.420 nan 0.000 0.215 34 P C 0.803 178.193 177.300 0.149 0.000 1.153 34 P CA 1.144 64.315 63.100 0.119 0.000 0.853 34 P CB 0.053 31.808 31.700 0.091 0.000 0.788 35 H N -1.453 117.663 119.070 0.077 0.000 2.326 35 H HA -0.126 4.438 4.556 0.013 0.000 0.301 35 H C 1.794 177.171 175.328 0.083 0.000 1.081 35 H CA 1.455 57.543 56.048 0.067 0.000 1.334 35 H CB -1.110 28.692 29.762 0.067 0.000 1.385 35 H HN 0.012 nan 8.280 nan 0.000 0.504 36 F N 0.819 120.736 119.950 -0.054 0.000 2.126 36 F HA -0.224 4.303 4.527 0.001 0.000 0.299 36 F C 2.268 178.016 175.800 -0.087 0.000 1.096 36 F CA 1.551 59.490 58.000 -0.102 0.000 1.255 36 F CB -0.064 38.921 39.000 -0.026 0.000 0.997 36 F HN 0.195 nan 8.300 nan 0.000 0.479 37 Q N -0.147 119.640 119.800 -0.023 0.000 2.079 37 Q HA -0.139 4.207 4.340 0.011 0.000 0.200 37 Q C 2.246 178.142 176.000 -0.173 0.000 0.974 37 Q CA 2.101 57.850 55.803 -0.091 0.000 0.840 37 Q CB -0.936 27.823 28.738 0.035 0.000 0.898 37 Q HN 0.406 nan 8.270 nan 0.000 0.430 38 T N 1.088 115.565 114.554 -0.129 0.000 2.708 38 T HA -0.108 4.248 4.350 0.011 0.000 0.266 38 T C 1.908 176.488 174.700 -0.199 0.000 1.037 38 T CA 1.113 63.141 62.100 -0.120 0.000 1.146 38 T CB -0.107 68.731 68.868 -0.049 0.000 0.865 38 T HN 0.273 nan 8.240 nan 0.000 0.435 39 R N 0.940 121.251 120.500 -0.316 0.000 2.096 39 R HA 0.032 4.379 4.340 0.011 0.000 0.235 39 R C 2.812 178.913 176.300 -0.330 0.000 1.127 39 R CA 1.237 57.141 56.100 -0.326 0.000 0.968 39 R CB -0.469 29.588 30.300 -0.405 0.000 0.861 39 R HN 0.363 nan 8.270 nan 0.000 0.440 40 A N 0.473 123.008 122.820 -0.475 0.000 1.902 40 A HA -0.141 4.186 4.320 0.011 0.000 0.217 40 A C 2.163 179.609 177.584 -0.229 0.000 1.181 40 A CA 1.859 53.641 52.037 -0.426 0.000 0.623 40 A CB -0.738 17.920 19.000 -0.570 0.000 0.818 40 A HN 0.260 nan 8.150 nan 0.000 0.443 41 T N -0.323 114.118 114.554 -0.189 0.000 2.746 41 T HA -0.113 4.243 4.350 0.011 0.000 0.267 41 T C 1.880 176.523 174.700 -0.095 0.000 1.039 41 T CA 1.518 63.550 62.100 -0.113 0.000 1.142 41 T CB -0.437 68.379 68.868 -0.087 0.000 0.866 41 T HN 0.148 nan 8.240 nan 0.000 0.444 42 V N 1.394 121.243 119.914 -0.107 0.000 2.287 42 V HA -0.149 3.977 4.120 0.011 0.000 0.248 42 V C 2.384 178.431 176.094 -0.078 0.000 1.053 42 V CA 1.569 63.819 62.300 -0.084 0.000 1.027 42 V CB -0.562 31.209 31.823 -0.087 0.000 0.646 42 V HN 0.485 nan 8.190 nan 0.000 0.447 43 I N -0.332 120.178 120.570 -0.099 0.000 2.252 43 I HA -0.244 3.933 4.170 0.011 0.000 0.245 43 I C 2.547 178.627 176.117 -0.062 0.000 1.102 43 I CA 1.693 62.946 61.300 -0.080 0.000 1.385 43 I CB -0.405 37.538 38.000 -0.095 0.000 1.064 43 I HN 0.273 nan 8.210 nan 0.000 0.414 44 K N 1.148 121.506 120.400 -0.070 0.000 2.063 44 K HA -0.277 4.049 4.320 0.011 0.000 0.208 44 K C 2.060 178.639 176.600 -0.036 0.000 1.048 44 K CA 1.819 58.077 56.287 -0.048 0.000 0.928 44 K CB -0.003 32.465 32.500 -0.052 0.000 0.713 44 K HN 0.072 nan 8.250 nan 0.000 0.442 45 E N 0.716 120.891 120.200 -0.041 0.000 2.051 45 E HA -0.211 4.146 4.350 0.011 0.000 0.192 45 E C 2.004 178.586 176.600 -0.030 0.000 0.991 45 E CA 1.762 58.142 56.400 -0.033 0.000 0.799 45 E CB 0.028 29.706 29.700 -0.036 0.000 0.748 45 E HN 0.380 nan 8.360 nan 0.000 0.449 46 Q N -0.562 119.217 119.800 -0.035 0.000 2.020 46 Q HA -0.144 4.203 4.340 0.011 0.000 0.202 46 Q C 2.196 178.180 176.000 -0.026 0.000 0.982 46 Q CA 1.424 57.207 55.803 -0.034 0.000 0.838 46 Q CB -0.106 28.610 28.738 -0.037 0.000 0.899 46 Q HN 0.073 nan 8.270 nan 0.000 0.423 47 R N 0.378 120.866 120.500 -0.019 0.000 2.115 47 R HA -0.008 4.339 4.340 0.011 0.000 0.230 47 R C 2.032 178.337 176.300 0.008 0.000 1.111 47 R CA 1.243 57.342 56.100 -0.001 0.000 0.976 47 R CB -1.185 29.117 30.300 0.003 0.000 0.870 47 R HN 0.305 nan 8.270 nan 0.000 0.445 48 A N 1.036 123.856 122.820 -0.001 0.000 1.933 48 A HA -0.184 4.143 4.320 0.011 0.000 0.218 48 A C 2.163 179.749 177.584 0.003 0.000 1.175 48 A CA 1.672 53.712 52.037 0.005 0.000 0.628 48 A CB -0.317 18.681 19.000 -0.002 0.000 0.814 48 A HN 0.304 nan 8.150 nan 0.000 0.444 49 E N 0.172 120.366 120.200 -0.010 0.000 2.106 49 E HA -0.096 4.261 4.350 0.011 0.000 0.192 49 E C 1.796 178.383 176.600 -0.021 0.000 0.984 49 E CA 1.043 57.435 56.400 -0.014 0.000 0.806 49 E CB -0.399 29.285 29.700 -0.026 0.000 0.750 49 E HN 0.587 nan 8.360 nan 0.000 0.458 50 L N -0.058 121.142 121.223 -0.039 0.000 2.046 50 L HA -0.163 4.184 4.340 0.011 0.000 0.208 50 L C 2.523 179.351 176.870 -0.069 0.000 1.077 50 L CA 1.225 56.009 54.840 -0.093 0.000 0.747 50 L CB -0.597 41.434 42.059 -0.047 0.000 0.896 50 L HN 0.251 nan 8.230 nan 0.000 0.432 51 A N -0.003 122.848 122.820 0.052 0.000 1.908 51 A HA -0.239 4.087 4.320 0.011 0.000 0.218 51 A C 2.310 179.942 177.584 0.079 0.000 1.181 51 A CA 1.807 53.918 52.037 0.122 0.000 0.627 51 A CB -0.359 18.693 19.000 0.087 0.000 0.818 51 A HN 0.331 nan 8.150 nan 0.000 0.445 52 K N -1.565 118.857 120.400 0.037 0.000 2.057 52 K HA -0.185 4.142 4.320 0.011 0.000 0.207 52 K C 2.088 178.707 176.600 0.030 0.000 1.049 52 K CA 1.608 57.911 56.287 0.026 0.000 0.931 52 K CB -0.352 32.154 32.500 0.010 0.000 0.714 52 K HN 0.730 nan 8.250 nan 0.000 0.440 53 H N 0.684 119.704 119.070 -0.083 0.000 2.319 53 H HA -0.152 4.409 4.556 0.010 0.000 0.299 53 H C 1.993 177.288 175.328 -0.054 0.000 1.092 53 H CA 1.939 57.924 56.048 -0.105 0.000 1.302 53 H CB 0.016 29.646 29.762 -0.219 0.000 1.373 53 H HN 0.272 nan 8.280 nan 0.000 0.497 54 H N -0.890 118.200 119.070 0.033 0.000 2.387 54 H HA -0.090 4.472 4.556 0.010 0.000 0.299 54 H C 2.600 177.925 175.328 -0.005 0.000 1.090 54 H CA 1.483 57.529 56.048 -0.003 0.000 1.332 54 H CB -0.436 29.343 29.762 0.028 0.000 1.386 54 H HN 0.291 nan 8.280 nan 0.000 0.516 55 V N 0.199 120.186 119.914 0.122 0.000 2.358 55 V HA -0.202 3.925 4.120 0.011 0.000 0.246 55 V C 2.722 178.897 176.094 0.134 0.000 1.047 55 V CA 1.767 64.131 62.300 0.107 0.000 1.035 55 V CB -0.584 31.276 31.823 0.061 0.000 0.658 55 V HN 0.375 nan 8.190 nan 0.000 0.452 56 S N -0.219 115.526 115.700 0.075 0.000 2.356 56 S HA -0.179 4.297 4.470 0.011 0.000 0.223 56 S C 2.025 176.740 174.600 0.193 0.000 1.032 56 S CA 1.912 60.199 58.200 0.146 0.000 1.005 56 S CB -0.227 63.014 63.200 0.068 0.000 0.867 56 S HN 0.321 nan 8.310 nan 0.000 0.449 57 V N 2.296 122.224 119.914 0.024 0.000 2.332 57 V HA -0.186 3.941 4.120 0.011 0.000 0.248 57 V C 2.429 178.629 176.094 0.176 0.000 1.055 57 V CA 1.960 64.307 62.300 0.078 0.000 1.038 57 V CB -0.772 31.057 31.823 0.009 0.000 0.651 57 V HN 0.479 nan 8.190 nan 0.000 0.450 58 L N -1.541 119.783 121.223 0.169 0.000 2.013 58 L HA -0.258 4.089 4.340 0.011 0.000 0.212 58 L C 2.344 179.382 176.870 0.280 0.000 1.073 58 L CA 2.479 57.364 54.840 0.076 0.000 0.753 58 L CB -0.591 41.525 42.059 0.095 0.000 0.890 58 L HN 0.557 nan 8.230 nan 0.000 0.432 59 W N 0.861 122.341 121.300 0.301 0.000 2.381 59 W HA -0.220 4.447 4.660 0.011 0.000 0.301 59 W C 2.945 179.702 176.519 0.396 0.000 1.205 59 W CA 1.807 59.442 57.345 0.483 0.000 1.285 59 W CB -0.304 29.346 29.460 0.316 0.000 1.133 59 W HN 0.257 nan 8.180 nan 0.000 0.521 60 S N -1.147 114.674 115.700 0.202 0.000 2.406 60 S HA -0.081 4.395 4.470 0.011 0.000 0.224 60 S C 1.267 175.860 174.600 -0.011 0.000 1.030 60 S CA 1.414 59.581 58.200 -0.054 0.000 0.958 60 S CB -0.369 62.847 63.200 0.027 0.000 0.811 60 S HN 0.159 nan 8.310 nan 0.000 0.489 61 D N -0.690 119.730 120.400 0.032 0.000 2.379 61 D HA 0.206 4.852 4.640 0.011 0.000 0.218 61 D C 1.342 177.529 176.300 -0.188 0.000 1.006 61 D CA 0.447 54.464 54.000 0.029 0.000 0.893 61 D CB -0.187 40.758 40.800 0.242 0.000 1.019 61 D HN 0.496 nan 8.370 nan 0.000 0.503 62 Y N 0.363 120.289 120.300 -0.624 0.000 2.239 62 Y HA 0.233 4.791 4.550 0.013 0.000 0.293 62 Y C 0.159 175.733 175.900 -0.543 0.000 1.126 62 Y CA 0.083 57.588 58.100 -0.990 0.000 1.128 62 Y CB -0.164 37.335 38.460 -1.601 0.000 1.066 62 Y HN -0.288 nan 8.280 nan 0.000 0.516 63 F N 3.116 122.860 119.950 -0.343 0.000 2.518 63 F HA 0.211 4.744 4.527 0.009 0.000 0.359 63 F C 0.330 175.907 175.800 -0.371 0.000 1.118 63 F CA 0.121 57.867 58.000 -0.423 0.000 1.287 63 F CB 0.414 39.169 39.000 -0.408 0.000 1.132 63 F HN -0.094 nan 8.300 nan 0.000 0.587 64 K N 3.362 123.662 120.400 -0.166 0.000 2.400 64 K HA 0.323 4.650 4.320 0.011 0.000 0.246 64 K C -2.031 174.414 176.600 -0.257 0.000 0.995 64 K CA -1.915 54.243 56.287 -0.216 0.000 0.840 64 K CB 1.279 33.572 32.500 -0.344 0.000 1.293 64 K HN 0.066 nan 8.250 nan 0.000 0.445 65 P HA -0.177 nan 4.420 nan 0.000 0.217 65 P C -1.454 175.820 177.300 -0.043 0.000 1.158 65 P CA 1.895 65.063 63.100 0.113 0.000 0.887 65 P CB -0.665 31.069 31.700 0.058 0.000 0.792 66 P HA -0.153 nan 4.420 nan 0.000 0.221 66 P C 1.085 178.273 177.300 -0.186 0.000 1.150 66 P CA 1.622 64.594 63.100 -0.213 0.000 0.800 66 P CB -0.571 30.953 31.700 -0.293 0.000 0.787 67 H N -1.331 117.644 119.070 -0.157 0.000 2.357 67 H HA 0.010 4.573 4.556 0.012 0.000 0.301 67 H C 1.853 177.092 175.328 -0.148 0.000 1.082 67 H CA 0.911 56.875 56.048 -0.139 0.000 1.342 67 H CB -0.715 28.893 29.762 -0.257 0.000 1.389 67 H HN 0.119 nan 8.280 nan 0.000 0.511 68 F N 1.191 121.193 119.950 0.088 0.000 2.259 68 F HA -0.091 4.442 4.527 0.010 0.000 0.298 68 F C 2.253 178.029 175.800 -0.039 0.000 1.088 68 F CA 0.635 58.597 58.000 -0.064 0.000 1.358 68 F CB -0.006 38.892 39.000 -0.170 0.000 1.040 68 F HN 0.182 nan 8.300 nan 0.000 0.505 69 E N 0.691 120.960 120.200 0.114 0.000 2.038 69 E HA -0.269 4.087 4.350 0.011 0.000 0.195 69 E C 2.057 178.639 176.600 -0.030 0.000 1.000 69 E CA 1.357 57.777 56.400 0.034 0.000 0.803 69 E CB -0.234 29.463 29.700 -0.005 0.000 0.750 69 E HN 0.319 nan 8.360 nan 0.000 0.448 70 K N 0.009 120.361 120.400 -0.081 0.000 2.148 70 K HA -0.096 4.231 4.320 0.011 0.000 0.204 70 K C -0.108 176.183 176.600 -0.514 0.000 1.050 70 K CA 0.886 56.987 56.287 -0.310 0.000 0.942 70 K CB 0.207 32.483 32.500 -0.375 0.000 0.724 70 K HN 0.074 nan 8.250 nan 0.000 0.446 71 Y N 0.292 120.586 120.300 -0.010 0.000 2.863 71 Y HA 0.253 4.811 4.550 0.012 0.000 0.348 71 Y C -1.989 173.904 175.900 -0.012 0.000 1.028 71 Y CA -2.420 55.667 58.100 -0.021 0.000 1.213 71 Y CB 1.476 39.897 38.460 -0.065 0.000 1.120 71 Y HN 0.076 nan 8.280 nan 0.000 0.598 72 P HA -0.180 nan 4.420 nan 0.000 0.226 72 P C 0.933 178.273 177.300 0.067 0.000 1.153 72 P CA 1.345 64.483 63.100 0.063 0.000 0.777 72 P CB 0.489 32.214 31.700 0.041 0.000 0.794 73 E N -0.216 120.037 120.200 0.087 0.000 2.479 73 E HA -0.014 4.342 4.350 0.011 0.000 0.193 73 E C 1.650 178.288 176.600 0.063 0.000 1.049 73 E CA -0.094 56.351 56.400 0.075 0.000 0.870 73 E CB -0.868 28.879 29.700 0.078 0.000 0.944 73 E HN 0.115 nan 8.360 nan 0.000 0.492 74 L N 1.773 123.032 121.223 0.061 0.000 1.994 74 L HA -0.159 4.188 4.340 0.011 0.000 0.208 74 L C 2.186 179.111 176.870 0.092 0.000 1.071 74 L CA 1.895 56.748 54.840 0.022 0.000 0.745 74 L CB -0.892 41.149 42.059 -0.030 0.000 0.892 74 L HN 0.128 nan 8.230 nan 0.000 0.431 75 H N -0.849 118.332 119.070 0.184 0.000 2.289 75 H HA -0.233 4.329 4.556 0.010 0.000 0.294 75 H C 2.247 177.489 175.328 -0.144 0.000 1.095 75 H CA 2.030 58.117 56.048 0.065 0.000 1.256 75 H CB -0.400 29.403 29.762 0.069 0.000 1.359 75 H HN 0.391 nan 8.280 nan 0.000 0.487 76 Q N 0.533 120.367 119.800 0.057 0.000 2.119 76 Q HA -0.069 4.277 4.340 0.011 0.000 0.201 76 Q C 2.401 178.344 176.000 -0.094 0.000 0.972 76 Q CA 0.763 56.543 55.803 -0.038 0.000 0.847 76 Q CB -0.523 28.216 28.738 0.002 0.000 0.903 76 Q HN 0.338 nan 8.270 nan 0.000 0.433 77 L N -0.641 120.552 121.223 -0.050 0.000 2.042 77 L HA -0.127 4.219 4.340 0.011 0.000 0.210 77 L C 1.977 178.753 176.870 -0.158 0.000 1.076 77 L CA 1.669 56.474 54.840 -0.059 0.000 0.749 77 L CB -0.770 41.293 42.059 0.007 0.000 0.893 77 L HN 0.137 nan 8.230 nan 0.000 0.432 78 V N 0.130 119.931 119.914 -0.187 0.000 2.358 78 V HA -0.260 3.867 4.120 0.011 0.000 0.246 78 V C 2.528 178.405 176.094 -0.362 0.000 1.047 78 V CA 1.920 64.058 62.300 -0.270 0.000 1.035 78 V CB -0.933 30.644 31.823 -0.410 0.000 0.658 78 V HN 0.612 nan 8.190 nan 0.000 0.452 79 N N 0.293 118.751 118.700 -0.404 0.000 2.069 79 N HA -0.216 4.531 4.740 0.011 0.000 0.191 79 N C 1.525 176.847 175.510 -0.313 0.000 1.031 79 N CA 1.880 54.716 53.050 -0.356 0.000 0.852 79 N CB -0.098 38.208 38.487 -0.301 0.000 1.018 79 N HN 0.442 nan 8.380 nan 0.000 0.423 80 D N -0.284 119.904 120.400 -0.352 0.000 2.144 80 D HA -0.087 4.559 4.640 0.011 0.000 0.199 80 D C 1.708 177.583 176.300 -0.707 0.000 0.984 80 D CA 1.057 54.750 54.000 -0.512 0.000 0.834 80 D CB -0.541 39.875 40.800 -0.640 0.000 0.955 80 D HN 0.311 nan 8.370 nan 0.000 0.465 81 T N 0.988 115.182 114.554 -0.600 0.000 2.737 81 T HA -0.048 4.308 4.350 0.011 0.000 0.265 81 T C 2.239 176.813 174.700 -0.210 0.000 1.038 81 T CA 0.517 62.386 62.100 -0.385 0.000 1.144 81 T CB -0.246 68.531 68.868 -0.151 0.000 0.866 81 T HN 0.129 nan 8.240 nan 0.000 0.434 82 L N 0.458 121.561 121.223 -0.200 0.000 2.046 82 L HA -0.117 4.230 4.340 0.011 0.000 0.208 82 L C 2.672 179.469 176.870 -0.121 0.000 1.077 82 L CA 1.455 56.213 54.840 -0.136 0.000 0.747 82 L CB -0.494 41.474 42.059 -0.152 0.000 0.896 82 L HN 0.218 nan 8.230 nan 0.000 0.432 83 K N -0.002 120.303 120.400 -0.159 0.000 2.097 83 K HA -0.109 4.218 4.320 0.011 0.000 0.205 83 K C 2.264 178.812 176.600 -0.087 0.000 1.050 83 K CA 1.220 57.436 56.287 -0.119 0.000 0.938 83 K CB -0.226 32.195 32.500 -0.132 0.000 0.718 83 K HN 0.276 nan 8.250 nan 0.000 0.442 84 A N 1.452 124.203 122.820 -0.115 0.000 1.902 84 A HA -0.145 4.182 4.320 0.011 0.000 0.217 84 A C 2.108 179.699 177.584 0.011 0.000 1.181 84 A CA 1.263 53.294 52.037 -0.009 0.000 0.623 84 A CB -0.630 18.420 19.000 0.083 0.000 0.818 84 A HN 0.154 nan 8.150 nan 0.000 0.443 85 L N -0.391 120.826 121.223 -0.009 0.000 2.046 85 L HA -0.181 4.166 4.340 0.011 0.000 0.208 85 L C 2.862 179.728 176.870 -0.007 0.000 1.077 85 L CA 1.542 56.382 54.840 0.001 0.000 0.747 85 L CB -0.441 41.617 42.059 -0.001 0.000 0.896 85 L HN 0.328 nan 8.230 nan 0.000 0.432 86 S N -0.119 115.567 115.700 -0.022 0.000 2.382 86 S HA -0.175 4.301 4.470 0.011 0.000 0.228 86 S C 2.195 176.788 174.600 -0.012 0.000 1.027 86 S CA 1.151 59.339 58.200 -0.020 0.000 0.991 86 S CB -0.333 62.848 63.200 -0.030 0.000 0.823 86 S HN 0.505 nan 8.310 nan 0.000 0.469 87 A N 1.693 124.508 122.820 -0.008 0.000 1.902 87 A HA 0.094 4.420 4.320 0.011 0.000 0.217 87 A C 2.377 179.965 177.584 0.007 0.000 1.181 87 A CA 1.700 53.738 52.037 0.002 0.000 0.623 87 A CB -1.115 17.893 19.000 0.012 0.000 0.818 87 A HN 0.517 nan 8.150 nan 0.000 0.443 88 A N -0.388 122.440 122.820 0.012 0.000 1.902 88 A HA -0.183 4.144 4.320 0.011 0.000 0.217 88 A C 2.110 179.695 177.584 0.002 0.000 1.181 88 A CA 1.915 53.959 52.037 0.012 0.000 0.623 88 A CB -0.488 18.524 19.000 0.020 0.000 0.818 88 A HN 0.524 nan 8.150 nan 0.000 0.443 89 K N -1.112 119.287 120.400 -0.003 0.000 2.074 89 K HA -0.172 4.155 4.320 0.011 0.000 0.209 89 K C 1.731 178.324 176.600 -0.012 0.000 1.048 89 K CA 1.353 57.634 56.287 -0.010 0.000 0.926 89 K CB -0.412 32.081 32.500 -0.013 0.000 0.713 89 K HN 0.488 nan 8.250 nan 0.000 0.444 90 G N -0.297 108.498 108.800 -0.009 0.000 3.088 90 G HA2 -0.020 3.947 3.960 0.011 0.000 0.212 90 G HA3 -0.020 3.947 3.960 0.011 0.000 0.212 90 G C -0.017 174.880 174.900 -0.005 0.000 1.173 90 G CA -0.055 45.040 45.100 -0.008 0.000 0.779 90 G HN 0.183 nan 8.290 nan 0.000 0.540 91 S N -1.153 114.545 115.700 -0.004 0.000 2.569 91 S HA 0.480 4.956 4.470 0.011 0.000 0.280 91 S C 0.516 175.116 174.600 -0.000 0.000 1.111 91 S CA -0.761 57.439 58.200 0.000 0.000 0.887 91 S CB 1.675 64.879 63.200 0.006 0.000 1.095 91 S HN 0.100 nan 8.310 nan 0.000 0.476 92 K N 0.884 121.286 120.400 0.003 0.000 2.367 92 K HA 0.134 4.461 4.320 0.011 0.000 0.194 92 K C -0.376 176.231 176.600 0.012 0.000 1.027 92 K CA -0.100 56.191 56.287 0.006 0.000 1.075 92 K CB 0.091 32.596 32.500 0.009 0.000 0.845 92 K HN 0.503 nan 8.250 nan 0.000 0.529 93 D N 2.138 122.546 120.400 0.012 0.000 2.338 93 D HA 0.038 4.684 4.640 0.011 0.000 0.255 93 D C -1.857 174.452 176.300 0.015 0.000 1.237 93 D CA -2.342 51.666 54.000 0.014 0.000 0.883 93 D CB 1.429 42.237 40.800 0.013 0.000 1.087 93 D HN -0.118 nan 8.370 nan 0.000 0.485 94 P HA -0.114 nan 4.420 nan 0.000 0.223 94 P C 0.890 178.200 177.300 0.016 0.000 1.144 94 P CA 0.858 63.969 63.100 0.017 0.000 0.783 94 P CB 0.147 31.858 31.700 0.018 0.000 0.771 95 A N -0.097 122.732 122.820 0.014 0.000 1.972 95 A HA -0.173 4.154 4.320 0.011 0.000 0.219 95 A C 2.254 179.849 177.584 0.018 0.000 1.169 95 A CA 2.326 54.371 52.037 0.012 0.000 0.635 95 A CB -1.830 17.176 19.000 0.010 0.000 0.810 95 A HN 0.365 nan 8.150 nan 0.000 0.446 96 T N -2.908 111.659 114.554 0.022 0.000 2.812 96 T HA 0.050 4.406 4.350 0.011 0.000 0.264 96 T C 1.946 176.668 174.700 0.037 0.000 1.042 96 T CA 1.519 63.638 62.100 0.031 0.000 1.140 96 T CB -0.918 67.965 68.868 0.026 0.000 0.870 96 T HN 0.368 nan 8.240 nan 0.000 0.445 97 G N 1.061 109.878 108.800 0.028 0.000 2.440 97 G HA2 -0.250 3.716 3.960 0.011 0.000 0.218 97 G HA3 -0.250 3.716 3.960 0.011 0.000 0.218 97 G C 1.663 176.583 174.900 0.034 0.000 1.154 97 G CA 1.083 46.201 45.100 0.030 0.000 0.767 97 G HN 0.556 nan 8.290 nan 0.000 0.552 98 Q N 0.379 120.193 119.800 0.024 0.000 2.119 98 Q HA -0.037 4.309 4.340 0.011 0.000 0.201 98 Q C 2.395 178.401 176.000 0.011 0.000 0.972 98 Q CA 1.691 57.503 55.803 0.015 0.000 0.847 98 Q CB -0.259 28.482 28.738 0.004 0.000 0.903 98 Q HN 0.342 nan 8.270 nan 0.000 0.433 99 K N 0.056 120.468 120.400 0.020 0.000 2.057 99 K HA 0.004 4.330 4.320 0.011 0.000 0.207 99 K C 1.770 178.434 176.600 0.107 0.000 1.049 99 K CA 1.542 57.839 56.287 0.016 0.000 0.931 99 K CB -0.841 31.691 32.500 0.054 0.000 0.714 99 K HN 0.247 nan 8.250 nan 0.000 0.440 100 A N 0.619 123.522 122.820 0.138 0.000 1.902 100 A HA -0.112 4.214 4.320 0.011 0.000 0.217 100 A C 2.260 179.926 177.584 0.137 0.000 1.181 100 A CA 1.675 53.815 52.037 0.172 0.000 0.623 100 A CB -0.732 18.326 19.000 0.097 0.000 0.818 100 A HN 0.318 nan 8.150 nan 0.000 0.443 101 L N -0.457 120.812 121.223 0.076 0.000 2.131 101 L HA -0.203 4.143 4.340 0.011 0.000 0.210 101 L C 1.944 178.839 176.870 0.042 0.000 1.092 101 L CA 1.390 56.263 54.840 0.055 0.000 0.759 101 L CB -0.565 41.514 42.059 0.033 0.000 0.903 101 L HN 0.299 nan 8.230 nan 0.000 0.435 102 D N -1.038 119.361 120.400 -0.003 0.000 2.149 102 D HA -0.164 4.483 4.640 0.011 0.000 0.201 102 D C 2.102 178.357 176.300 -0.076 0.000 0.972 102 D CA 1.259 55.213 54.000 -0.076 0.000 0.835 102 D CB -0.134 40.556 40.800 -0.182 0.000 0.966 102 D HN 0.334 nan 8.370 nan 0.000 0.476 103 Y N 0.806 121.112 120.300 0.010 0.000 2.163 103 Y HA -0.090 4.466 4.550 0.010 0.000 0.288 103 Y C 2.460 178.368 175.900 0.012 0.000 1.136 103 Y CA 0.506 58.610 58.100 0.006 0.000 1.147 103 Y CB -0.152 38.306 38.460 -0.003 0.000 0.987 103 Y HN -0.094 nan 8.280 nan 0.000 0.509 104 I N -0.349 120.330 120.570 0.182 0.000 2.264 104 I HA -0.366 3.810 4.170 0.011 0.000 0.248 104 I C 2.578 178.751 176.117 0.092 0.000 1.111 104 I CA 1.155 62.522 61.300 0.111 0.000 1.382 104 I CB -0.554 37.495 38.000 0.082 0.000 1.060 104 I HN 0.209 nan 8.210 nan 0.000 0.418 105 A N 0.165 123.032 122.820 0.079 0.000 1.940 105 A HA -0.261 4.066 4.320 0.011 0.000 0.219 105 A C 2.265 179.898 177.584 0.080 0.000 1.176 105 A CA 1.584 53.664 52.037 0.072 0.000 0.631 105 A CB -0.545 18.483 19.000 0.046 0.000 0.814 105 A HN 0.508 nan 8.150 nan 0.000 0.446 106 Q N -0.572 119.273 119.800 0.076 0.000 2.079 106 Q HA -0.098 4.248 4.340 0.011 0.000 0.200 106 Q C 2.058 178.101 176.000 0.071 0.000 0.974 106 Q CA 1.488 57.335 55.803 0.074 0.000 0.840 106 Q CB -0.335 28.456 28.738 0.088 0.000 0.898 106 Q HN 0.759 nan 8.270 nan 0.000 0.430 107 I N 1.191 121.814 120.570 0.088 0.000 2.226 107 I HA -0.259 3.917 4.170 0.011 0.000 0.245 107 I C 2.324 178.521 176.117 0.133 0.000 1.100 107 I CA 1.093 62.450 61.300 0.095 0.000 1.374 107 I CB -0.383 37.688 38.000 0.118 0.000 1.057 107 I HN 0.262 nan 8.210 nan 0.000 0.413 108 D N 1.363 121.835 120.400 0.120 0.000 2.144 108 D HA -0.237 4.410 4.640 0.011 0.000 0.199 108 D C 2.127 178.596 176.300 0.281 0.000 0.984 108 D CA 1.335 55.434 54.000 0.166 0.000 0.834 108 D CB 0.150 41.057 40.800 0.178 0.000 0.955 108 D HN 0.282 nan 8.370 nan 0.000 0.465 109 K N 0.341 120.865 120.400 0.208 0.000 2.001 109 K HA -0.100 4.226 4.320 0.011 0.000 0.208 109 K C 2.546 179.238 176.600 0.153 0.000 1.048 109 K CA 0.712 57.121 56.287 0.204 0.000 0.932 109 K CB -0.095 32.484 32.500 0.131 0.000 0.715 109 K HN 0.128 nan 8.250 nan 0.000 0.437 110 I N 0.712 121.302 120.570 0.033 0.000 2.118 110 I HA -0.325 3.851 4.170 0.011 0.000 0.241 110 I C 2.295 178.402 176.117 -0.016 0.000 1.070 110 I CA 1.504 62.697 61.300 -0.178 0.000 1.327 110 I CB -0.439 37.283 38.000 -0.463 0.000 1.034 110 I HN 0.199 nan 8.210 nan 0.000 0.405 111 F N 0.850 120.786 119.950 -0.024 0.000 2.063 111 F HA -0.302 4.233 4.527 0.013 0.000 0.298 111 F C 2.149 177.776 175.800 -0.288 0.000 1.109 111 F CA 1.920 59.797 58.000 -0.205 0.000 1.212 111 F CB -0.617 38.076 39.000 -0.511 0.000 0.973 111 F HN 0.015 nan 8.300 nan 0.000 0.480 112 W N 0.696 122.043 121.300 0.079 0.000 2.425 112 W HA -0.058 4.607 4.660 0.008 0.000 0.277 112 W C 2.413 178.900 176.519 -0.052 0.000 1.231 112 W CA 1.035 58.366 57.345 -0.023 0.000 1.248 112 W CB -0.402 29.111 29.460 0.089 0.000 1.117 112 W HN 0.075 nan 8.180 nan 0.000 0.568 113 E N -0.274 120.034 120.200 0.180 0.000 2.058 113 E HA -0.244 4.113 4.350 0.011 0.000 0.194 113 E C 2.240 178.901 176.600 0.103 0.000 0.997 113 E CA 2.224 58.717 56.400 0.155 0.000 0.801 113 E CB -0.539 29.281 29.700 0.200 0.000 0.746 113 E HN 0.247 nan 8.360 nan 0.000 0.450 114 T N -0.431 114.132 114.554 0.016 0.000 2.977 114 T HA -0.082 4.275 4.350 0.011 0.000 0.271 114 T C 1.535 176.201 174.700 -0.056 0.000 1.105 114 T CA 0.744 62.839 62.100 -0.009 0.000 1.116 114 T CB 0.019 68.758 68.868 -0.216 0.000 0.878 114 T HN -0.083 nan 8.240 nan 0.000 0.509 115 K N 0.737 121.046 120.400 -0.153 0.000 2.426 115 K HA 0.205 4.532 4.320 0.011 0.000 0.193 115 K C 1.911 178.541 176.600 0.050 0.000 1.028 115 K CA 0.229 56.456 56.287 -0.099 0.000 1.047 115 K CB 0.034 32.418 32.500 -0.193 0.000 0.821 115 K HN 0.402 nan 8.250 nan 0.000 0.513 116 K N 0.591 121.036 120.400 0.075 0.000 2.486 116 K HA 0.040 4.366 4.320 0.011 0.000 0.194 116 K C 0.358 176.996 176.600 0.064 0.000 1.033 116 K CA 0.151 56.487 56.287 0.082 0.000 1.004 116 K CB 0.328 32.882 32.500 0.091 0.000 0.798 116 K HN 0.081 nan 8.250 nan 0.000 0.495 117 A N 0.000 122.858 122.820 0.063 0.000 2.254 117 A HA 0.000 4.326 4.320 0.011 0.000 0.244 117 A CA 0.000 52.070 52.037 0.055 0.000 0.836 117 A CB 0.000 19.035 19.000 0.058 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486