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 1f6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.635 176.600 0.059 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.727 29.700 0.046 0.000 0.812 2 Q N 5.323 125.163 119.800 0.066 0.000 2.361 2 Q HA 0.364 4.704 4.340 0.000 0.000 0.250 2 Q C -0.410 175.648 176.000 0.098 0.000 1.023 2 Q CA -0.345 55.517 55.803 0.099 0.000 0.915 2 Q CB 0.499 29.296 28.738 0.098 0.000 1.238 2 Q HN 0.606 nan 8.270 nan 0.000 0.451 3 L N 2.331 123.613 121.223 0.098 0.000 2.468 3 L HA 0.374 4.714 4.340 0.000 0.000 0.254 3 L C 0.918 177.796 176.870 0.012 0.000 1.171 3 L CA -0.477 54.376 54.840 0.023 0.000 0.809 3 L CB 0.970 43.000 42.059 -0.048 0.000 1.155 3 L HN 0.667 nan 8.230 nan 0.000 0.473 4 T N -3.166 111.349 114.554 -0.065 0.000 2.912 4 T HA 0.207 4.557 4.350 0.000 0.000 0.280 4 T C 0.785 175.316 174.700 -0.282 0.000 0.989 4 T CA -0.799 61.262 62.100 -0.066 0.000 0.995 4 T CB 1.556 70.411 68.868 -0.021 0.000 1.077 4 T HN 0.599 nan 8.240 nan 0.000 0.531 5 K N -0.478 119.811 120.400 -0.186 0.000 2.032 5 K HA -0.116 4.204 4.320 0.000 0.000 0.209 5 K C 2.017 178.562 176.600 -0.091 0.000 1.048 5 K CA 1.701 57.870 56.287 -0.197 0.000 0.927 5 K CB -0.543 31.996 32.500 0.066 0.000 0.712 5 K HN 0.741 nan 8.250 nan 0.000 0.441 6 c N 1.030 119.601 118.600 -0.048 0.000 2.446 6 c HA 0.039 4.609 4.570 0.000 0.000 0.279 6 c C 2.133 176.252 174.090 0.048 0.000 1.366 6 c CA 0.268 56.602 56.329 0.009 0.000 1.763 6 c CB -0.659 41.827 42.510 -0.039 0.000 1.929 6 c HN 0.539 nan 8.230 nan 0.000 0.509 7 E N 0.660 120.844 120.200 -0.027 0.000 2.106 7 E HA -0.137 4.213 4.350 0.000 0.000 0.192 7 E C 2.147 178.725 176.600 -0.037 0.000 0.984 7 E CA 1.047 57.432 56.400 -0.025 0.000 0.806 7 E CB -0.063 29.607 29.700 -0.048 0.000 0.750 7 E HN 0.483 nan 8.360 nan 0.000 0.458 8 V N 0.960 120.808 119.914 -0.109 0.000 2.358 8 V HA -0.220 3.900 4.120 0.000 0.000 0.246 8 V C 1.958 178.050 176.094 -0.004 0.000 1.047 8 V CA 1.483 63.707 62.300 -0.126 0.000 1.035 8 V CB -0.464 31.173 31.823 -0.309 0.000 0.658 8 V HN 0.221 nan 8.190 nan 0.000 0.452 9 F N 1.307 121.212 119.950 -0.076 0.000 2.126 9 F HA -0.212 4.315 4.527 0.000 0.000 0.299 9 F C 2.538 178.329 175.800 -0.014 0.000 1.096 9 F CA 1.852 59.844 58.000 -0.012 0.000 1.255 9 F CB -0.127 38.877 39.000 0.007 0.000 0.997 9 F HN 0.000 nan 8.300 nan 0.000 0.479 10 R N 0.202 120.796 120.500 0.157 0.000 2.062 10 R HA -0.102 4.238 4.340 0.000 0.000 0.229 10 R C 2.081 178.362 176.300 -0.032 0.000 1.128 10 R CA 1.728 57.866 56.100 0.064 0.000 0.960 10 R CB -0.586 29.766 30.300 0.086 0.000 0.855 10 R HN 0.352 nan 8.270 nan 0.000 0.432 11 E N 0.609 120.789 120.200 -0.034 0.000 2.338 11 E HA -0.089 4.261 4.350 0.000 0.000 0.197 11 E C 1.163 177.712 176.600 -0.085 0.000 1.007 11 E CA 0.638 57.008 56.400 -0.051 0.000 0.849 11 E CB 0.133 29.810 29.700 -0.038 0.000 0.774 11 E HN 0.336 nan 8.360 nan 0.000 0.506 12 L N 0.847 121.997 121.223 -0.120 0.000 2.685 12 L HA 0.110 4.450 4.340 0.000 0.000 0.233 12 L C 2.056 178.799 176.870 -0.211 0.000 1.173 12 L CA -0.055 54.684 54.840 -0.168 0.000 0.961 12 L CB -0.130 41.831 42.059 -0.165 0.000 1.217 12 L HN 0.037 nan 8.230 nan 0.000 0.478 13 K N 1.039 121.328 120.400 -0.186 0.000 2.077 13 K HA -0.248 4.072 4.320 0.000 0.000 0.213 13 K C 1.113 177.627 176.600 -0.144 0.000 1.051 13 K CA 2.110 58.294 56.287 -0.173 0.000 0.929 13 K CB 0.111 32.539 32.500 -0.119 0.000 0.715 13 K HN 0.265 nan 8.250 nan 0.000 0.451 14 D N 0.386 120.699 120.400 -0.146 0.000 2.403 14 D HA -0.111 4.529 4.640 0.000 0.000 0.227 14 D C 1.361 177.551 176.300 -0.183 0.000 0.995 14 D CA 0.753 54.666 54.000 -0.145 0.000 0.928 14 D CB 0.119 40.824 40.800 -0.159 0.000 0.887 14 D HN 0.338 nan 8.370 nan 0.000 0.529 15 L N -0.178 120.909 121.223 -0.225 0.000 2.616 15 L HA 0.085 4.425 4.340 0.000 0.000 0.229 15 L C 1.040 177.915 176.870 0.008 0.000 1.110 15 L CA -0.254 54.440 54.840 -0.245 0.000 0.884 15 L CB 0.247 41.914 42.059 -0.653 0.000 1.115 15 L HN -0.204 nan 8.230 nan 0.000 0.481 16 K N 1.107 121.503 120.400 -0.008 0.000 2.473 16 K HA -0.001 4.319 4.320 0.000 0.000 0.277 16 K C 1.251 177.916 176.600 0.110 0.000 1.052 16 K CA 0.980 57.299 56.287 0.052 0.000 1.114 16 K CB 0.139 32.627 32.500 -0.021 0.000 0.869 16 K HN 0.257 nan 8.250 nan 0.000 0.481 17 G N 3.260 112.145 108.800 0.141 0.000 2.228 17 G HA2 -0.362 3.598 3.960 0.000 0.000 0.270 17 G HA3 -0.362 3.598 3.960 0.000 0.000 0.270 17 G C -0.033 174.943 174.900 0.125 0.000 0.976 17 G CA 0.641 45.805 45.100 0.108 0.000 0.636 17 G HN 0.766 nan 8.290 nan 0.000 0.542 18 Y N 1.105 121.447 120.300 0.072 0.000 2.712 18 Y HA 0.315 4.865 4.550 0.000 0.000 0.333 18 Y C 1.685 177.629 175.900 0.074 0.000 1.225 18 Y CA 1.422 59.554 58.100 0.053 0.000 1.499 18 Y CB 0.566 39.041 38.460 0.024 0.000 1.288 18 Y HN 1.224 nan 8.280 nan 0.000 0.575 19 G N 3.052 111.574 108.800 -0.465 0.000 2.200 19 G HA2 -0.197 3.763 3.960 0.000 0.000 0.267 19 G HA3 -0.197 3.763 3.960 0.000 0.000 0.267 19 G C 1.004 175.846 174.900 -0.097 0.000 0.993 19 G CA 0.887 45.842 45.100 -0.241 0.000 0.701 19 G HN 2.148 nan 8.290 nan 0.000 0.524 20 G N -2.903 105.857 108.800 -0.066 0.000 2.143 20 G HA2 0.004 3.964 3.960 0.000 0.000 0.249 20 G HA3 0.004 3.964 3.960 0.000 0.000 0.249 20 G C 0.251 175.139 174.900 -0.020 0.000 0.981 20 G CA 0.498 45.578 45.100 -0.033 0.000 0.665 20 G HN 1.628 nan 8.290 nan 0.000 0.528 21 V N 2.215 122.132 119.914 0.005 0.000 2.364 21 V HA 0.599 4.719 4.120 0.000 0.000 0.272 21 V C 1.073 177.184 176.094 0.028 0.000 1.036 21 V CA -0.106 62.145 62.300 -0.081 0.000 0.880 21 V CB 1.315 32.971 31.823 -0.278 0.000 0.991 21 V HN 0.846 nan 8.190 nan 0.000 0.460 22 S N 4.815 120.515 115.700 0.001 0.000 2.593 22 S HA 0.261 4.731 4.470 0.000 0.000 0.269 22 S C 0.957 175.632 174.600 0.125 0.000 1.334 22 S CA -0.541 57.702 58.200 0.071 0.000 1.015 22 S CB 1.085 64.324 63.200 0.066 0.000 0.912 22 S HN 0.507 nan 8.310 nan 0.000 0.541 23 L N 2.331 123.637 121.223 0.138 0.000 2.012 23 L HA 0.077 4.417 4.340 0.000 0.000 0.210 23 L C -0.979 175.999 176.870 0.180 0.000 1.073 23 L CA 1.778 56.690 54.840 0.119 0.000 0.748 23 L CB -1.866 40.099 42.059 -0.157 0.000 0.891 23 L HN 0.565 nan 8.230 nan 0.000 0.431 24 P HA -0.195 nan 4.420 nan 0.000 0.216 24 P C 1.364 178.714 177.300 0.084 0.000 1.153 24 P CA 1.587 64.849 63.100 0.270 0.000 0.858 24 P CB -0.002 31.864 31.700 0.277 0.000 0.789 25 E N -2.104 118.098 120.200 0.004 0.000 2.153 25 E HA -0.193 4.157 4.350 0.000 0.000 0.194 25 E C 1.832 178.298 176.600 -0.223 0.000 0.988 25 E CA 0.995 57.310 56.400 -0.141 0.000 0.811 25 E CB -0.438 29.174 29.700 -0.147 0.000 0.746 25 E HN 0.393 nan 8.360 nan 0.000 0.466 26 W N -0.246 121.015 121.300 -0.066 0.000 2.453 26 W HA -0.108 4.552 4.660 0.000 0.000 0.289 26 W C 2.155 178.611 176.519 -0.105 0.000 1.215 26 W CA 0.176 57.461 57.345 -0.100 0.000 1.297 26 W CB -0.039 29.373 29.460 -0.081 0.000 1.113 26 W HN -0.100 nan 8.180 nan 0.000 0.551 27 V N -0.427 119.592 119.914 0.175 0.000 2.343 27 V HA -0.362 3.758 4.120 0.000 0.000 0.247 27 V C 2.111 178.153 176.094 -0.087 0.000 1.051 27 V CA 1.753 64.149 62.300 0.160 0.000 1.036 27 V CB -1.183 30.824 31.823 0.307 0.000 0.654 27 V HN 0.434 nan 8.190 nan 0.000 0.451 28 c N -0.019 118.209 118.600 -0.620 0.000 2.446 28 c HA -0.162 4.408 4.570 0.000 0.000 0.277 28 c C 3.030 176.868 174.090 -0.421 0.000 1.275 28 c CA 1.921 57.442 56.329 -1.346 0.000 1.727 28 c CB -1.135 40.384 42.510 -1.652 0.000 2.010 28 c HN 0.626 nan 8.230 nan 0.000 0.486 29 T N 0.641 115.074 114.554 -0.202 0.000 2.746 29 T HA -0.155 4.195 4.350 0.000 0.000 0.267 29 T C 1.854 176.588 174.700 0.055 0.000 1.039 29 T CA 2.387 64.467 62.100 -0.034 0.000 1.142 29 T CB -0.626 68.165 68.868 -0.130 0.000 0.866 29 T HN 0.878 nan 8.240 nan 0.000 0.444 30 T N 0.330 114.921 114.554 0.061 0.000 2.867 30 T HA -0.049 4.301 4.350 0.000 0.000 0.268 30 T C 1.726 176.435 174.700 0.015 0.000 1.057 30 T CA 0.630 62.742 62.100 0.021 0.000 1.136 30 T CB -0.721 68.097 68.868 -0.084 0.000 0.874 30 T HN 0.297 nan 8.240 nan 0.000 0.466 31 F N 2.676 122.507 119.950 -0.199 0.000 2.051 31 F HA -0.037 4.490 4.527 0.000 0.000 0.296 31 F C 2.023 177.579 175.800 -0.407 0.000 1.122 31 F CA 1.352 58.985 58.000 -0.612 0.000 1.201 31 F CB -0.701 37.852 39.000 -0.744 0.000 0.978 31 F HN 0.236 nan 8.300 nan 0.000 0.472 32 H N -1.096 117.910 119.070 -0.108 0.000 2.574 32 H HA 0.069 4.625 4.556 0.000 0.000 0.277 32 H C 1.190 176.469 175.328 -0.082 0.000 1.058 32 H CA 1.099 57.074 56.048 -0.122 0.000 1.171 32 H CB -0.166 29.615 29.762 0.033 0.000 1.304 32 H HN 0.232 nan 8.280 nan 0.000 0.620 33 T N -2.404 112.140 114.554 -0.017 0.000 2.964 33 T HA 0.013 4.363 4.350 0.000 0.000 0.250 33 T C 1.420 176.114 174.700 -0.010 0.000 0.982 33 T CA 0.715 62.863 62.100 0.080 0.000 0.959 33 T CB 0.469 69.500 68.868 0.271 0.000 1.141 33 T HN 0.412 nan 8.240 nan 0.000 0.494 34 S N -0.527 115.101 115.700 -0.120 0.000 2.760 34 S HA 0.417 4.887 4.470 0.000 0.000 0.263 34 S C 1.448 175.917 174.600 -0.218 0.000 1.007 34 S CA 0.617 58.747 58.200 -0.117 0.000 1.358 34 S CB 0.136 63.314 63.200 -0.035 0.000 1.228 34 S HN 0.695 nan 8.310 nan 0.000 0.684 35 G N 1.431 109.950 108.800 -0.468 0.000 2.198 35 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 35 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 35 G C 0.367 175.139 174.900 -0.213 0.000 1.025 35 G CA 0.315 45.029 45.100 -0.643 0.000 0.769 35 G HN 1.084 nan 8.290 nan 0.000 0.507 36 Y N -2.408 117.875 120.300 -0.027 0.000 4.841 36 Y HA -0.234 4.316 4.550 0.000 0.000 0.242 36 Y C 0.896 176.791 175.900 -0.010 0.000 1.002 36 Y CA 0.370 58.479 58.100 0.015 0.000 2.011 36 Y CB -1.257 37.271 38.460 0.114 0.000 1.554 36 Y HN 0.510 nan 8.280 nan 0.000 0.618 37 D N 1.556 122.019 120.400 0.104 0.000 2.380 37 D HA 0.150 4.790 4.640 0.000 0.000 0.230 37 D C 1.185 177.517 176.300 0.053 0.000 1.154 37 D CA 0.689 54.728 54.000 0.066 0.000 0.859 37 D CB 1.185 42.003 40.800 0.029 0.000 1.045 37 D HN 0.291 nan 8.370 nan 0.000 0.495 38 T N 0.798 115.387 114.554 0.058 0.000 3.051 38 T HA -0.123 4.227 4.350 0.000 0.000 0.269 38 T C 1.102 175.860 174.700 0.096 0.000 1.127 38 T CA 0.917 63.058 62.100 0.068 0.000 1.107 38 T CB -0.020 68.888 68.868 0.067 0.000 0.898 38 T HN 0.436 nan 8.240 nan 0.000 0.517 39 Q N 0.637 120.485 119.800 0.079 0.000 2.198 39 Q HA 0.519 4.859 4.340 0.000 0.000 0.209 39 Q C 0.584 176.623 176.000 0.065 0.000 0.848 39 Q CA -0.419 55.436 55.803 0.086 0.000 0.974 39 Q CB 0.512 29.290 28.738 0.067 0.000 1.115 39 Q HN 0.643 nan 8.270 nan 0.000 0.494 40 A N 1.598 124.450 122.820 0.053 0.000 2.546 40 A HA 0.269 4.589 4.320 0.000 0.000 0.243 40 A C -0.145 177.438 177.584 -0.000 0.000 1.063 40 A CA 0.417 52.466 52.037 0.019 0.000 0.757 40 A CB 0.041 19.047 19.000 0.011 0.000 0.991 40 A HN 0.365 nan 8.150 nan 0.000 0.503 41 I N 2.993 123.531 120.570 -0.053 0.000 2.512 41 I HA 0.355 4.525 4.170 0.000 0.000 0.287 41 I C -1.029 175.012 176.117 -0.126 0.000 1.069 41 I CA -0.546 60.663 61.300 -0.152 0.000 1.056 41 I CB 2.118 40.012 38.000 -0.175 0.000 1.229 41 I HN 0.312 nan 8.210 nan 0.000 0.429 42 V N 6.214 126.045 119.914 -0.138 0.000 2.638 42 V HA 0.436 4.556 4.120 0.000 0.000 0.306 42 V C -0.740 175.300 176.094 -0.089 0.000 1.052 42 V CA -0.544 61.704 62.300 -0.087 0.000 0.885 42 V CB 2.163 33.956 31.823 -0.050 0.000 0.999 42 V HN 0.806 nan 8.190 nan 0.000 0.424 43 Q N 3.283 123.045 119.800 -0.065 0.000 2.290 43 Q HA 0.608 4.949 4.340 0.000 0.000 0.269 43 Q C -1.488 174.497 176.000 -0.024 0.000 1.016 43 Q CA -0.828 54.949 55.803 -0.043 0.000 0.754 43 Q CB 2.154 30.864 28.738 -0.045 0.000 1.247 43 Q HN 0.583 nan 8.270 nan 0.000 0.451 44 N N 2.962 121.654 118.700 -0.014 0.000 2.399 44 N HA 0.334 5.074 4.740 0.000 0.000 0.280 44 N C -0.603 174.905 175.510 -0.004 0.000 1.008 44 N CA -0.238 52.806 53.050 -0.011 0.000 0.894 44 N CB 1.461 39.939 38.487 -0.015 0.000 1.273 44 N HN 0.784 nan 8.380 nan 0.000 0.486 45 N N 0.707 119.405 118.700 -0.004 0.000 1.298 45 N HA -0.265 4.475 4.740 0.000 0.000 0.150 45 N C -0.631 174.882 175.510 0.005 0.000 0.831 45 N CA 1.916 54.965 53.050 -0.000 0.000 0.997 45 N CB -0.747 37.740 38.487 -0.000 0.000 1.257 45 N HN 0.774 nan 8.380 nan 0.000 0.511 46 D N -0.308 120.097 120.400 0.009 0.000 2.706 46 D HA 0.415 5.055 4.640 0.000 0.000 0.236 46 D C -0.613 175.704 176.300 0.028 0.000 1.231 46 D CA -0.001 54.008 54.000 0.014 0.000 0.828 46 D CB 0.169 40.975 40.800 0.010 0.000 1.015 46 D HN 0.441 nan 8.370 nan 0.000 0.484 47 S N -0.666 115.054 115.700 0.033 0.000 2.536 47 S HA 0.572 5.042 4.470 0.000 0.000 0.271 47 S C -1.374 173.258 174.600 0.054 0.000 1.134 47 S CA -0.672 57.563 58.200 0.059 0.000 0.897 47 S CB 1.940 65.176 63.200 0.060 0.000 1.094 47 S HN 0.090 nan 8.310 nan 0.000 0.473 48 T N 2.887 117.498 114.554 0.095 0.000 2.841 48 T HA 0.538 4.888 4.350 0.000 0.000 0.285 48 T C -1.180 173.567 174.700 0.079 0.000 0.991 48 T CA -0.444 61.669 62.100 0.021 0.000 0.966 48 T CB 1.044 69.907 68.868 -0.009 0.000 0.962 48 T HN 0.691 nan 8.240 nan 0.000 0.438 49 E N 3.159 123.343 120.200 -0.026 0.000 2.204 49 E HA 0.441 4.791 4.350 0.000 0.000 0.276 49 E C -1.289 175.297 176.600 -0.024 0.000 0.974 49 E CA -0.662 55.804 56.400 0.110 0.000 0.815 49 E CB 1.568 31.327 29.700 0.100 0.000 1.119 49 E HN 0.605 nan 8.360 nan 0.000 0.393 50 Y N 0.730 121.149 120.300 0.198 0.000 2.409 50 Y HA 0.506 5.056 4.550 0.000 0.000 0.343 50 Y C 0.856 176.875 175.900 0.199 0.000 0.973 50 Y CA -0.197 58.032 58.100 0.214 0.000 1.064 50 Y CB 2.198 40.848 38.460 0.316 0.000 1.207 50 Y HN 0.807 nan 8.280 nan 0.000 0.452 51 G N 1.386 110.374 108.800 0.313 0.000 2.752 51 G HA2 -0.320 3.640 3.960 0.000 0.000 0.234 51 G HA3 -0.320 3.640 3.960 0.000 0.000 0.234 51 G C 0.393 175.374 174.900 0.134 0.000 1.367 51 G CA -0.005 45.232 45.100 0.228 0.000 0.879 51 G HN 0.831 nan 8.290 nan 0.000 0.563 52 L N -1.059 120.198 121.223 0.056 0.000 2.081 52 L HA 0.084 4.424 4.340 0.000 0.000 0.212 52 L C 2.346 179.090 176.870 -0.209 0.000 1.080 52 L CA 2.909 57.672 54.840 -0.129 0.000 0.754 52 L CB -0.381 41.495 42.059 -0.305 0.000 0.893 52 L HN 0.521 nan 8.230 nan 0.000 0.433 53 F N -1.241 118.774 119.950 0.107 0.000 2.727 53 F HA 0.203 4.730 4.527 0.000 0.000 0.302 53 F C 0.766 176.815 175.800 0.415 0.000 1.097 53 F CA -0.433 57.727 58.000 0.267 0.000 1.330 53 F CB -0.015 39.077 39.000 0.153 0.000 1.084 53 F HN -0.029 nan 8.300 nan 0.000 0.578 54 Q N 1.177 121.199 119.800 0.370 0.000 2.454 54 Q HA -0.199 4.141 4.340 0.000 0.000 0.341 54 Q C -0.417 175.789 176.000 0.344 0.000 1.437 54 Q CA 0.618 56.603 55.803 0.303 0.000 0.935 54 Q CB -1.915 26.964 28.738 0.235 0.000 1.164 54 Q HN 0.478 nan 8.270 nan 0.000 0.373 55 I N 2.212 122.950 120.570 0.280 0.000 2.337 55 I HA 0.008 4.178 4.170 0.000 0.000 0.291 55 I C 1.137 177.518 176.117 0.440 0.000 1.046 55 I CA -0.438 60.984 61.300 0.204 0.000 1.324 55 I CB 0.498 38.410 38.000 -0.148 0.000 1.409 55 I HN 0.293 nan 8.210 nan 0.000 0.494 56 N N 5.599 124.623 118.700 0.540 0.000 2.444 56 N HA -0.019 4.721 4.740 0.000 0.000 0.255 56 N C 0.346 176.132 175.510 0.461 0.000 1.255 56 N CA -0.495 52.847 53.050 0.487 0.000 0.933 56 N CB 0.363 39.090 38.487 0.400 0.000 1.143 56 N HN 0.581 nan 8.380 nan 0.000 0.453 57 N N -0.104 118.809 118.700 0.355 0.000 2.279 57 N HA 0.019 4.759 4.740 0.000 0.000 0.226 57 N C 0.270 175.860 175.510 0.134 0.000 1.126 57 N CA -0.054 53.143 53.050 0.246 0.000 0.846 57 N CB 0.241 38.888 38.487 0.268 0.000 1.050 57 N HN 0.672 nan 8.380 nan 0.000 0.502 58 K N 0.457 120.921 120.400 0.106 0.000 2.128 58 K HA 0.158 4.478 4.320 0.000 0.000 0.202 58 K C 1.478 178.019 176.600 -0.099 0.000 1.050 58 K CA 1.125 57.420 56.287 0.015 0.000 0.966 58 K CB 0.198 32.710 32.500 0.021 0.000 0.759 58 K HN 0.405 nan 8.250 nan 0.000 0.454 59 I N -4.884 115.536 120.570 -0.249 0.000 4.887 59 I HA 0.181 4.351 4.170 0.000 0.000 0.349 59 I C 0.725 176.517 176.117 -0.541 0.000 1.266 59 I CA -0.526 60.490 61.300 -0.473 0.000 1.376 59 I CB -0.033 37.527 38.000 -0.733 0.000 1.556 59 I HN 0.020 nan 8.210 nan 0.000 0.530 60 W N 2.798 124.132 121.300 0.057 0.000 2.580 60 W HA 0.265 4.925 4.660 0.000 0.000 0.287 60 W C 1.191 177.763 176.519 0.088 0.000 1.175 60 W CA 0.704 58.082 57.345 0.056 0.000 1.409 60 W CB 0.028 29.511 29.460 0.038 0.000 1.101 60 W HN 0.352 nan 8.180 nan 0.000 0.558 61 c N 0.474 119.255 118.600 0.302 0.000 2.802 61 c HA 0.762 5.333 4.570 0.000 0.000 0.307 61 c C -0.315 173.797 174.090 0.038 0.000 1.222 61 c CA -1.724 54.687 56.329 0.137 0.000 1.580 61 c CB 1.011 43.590 42.510 0.115 0.000 2.119 61 c HN 0.289 nan 8.230 nan 0.000 0.479 62 K N 1.275 121.657 120.400 -0.030 0.000 2.130 62 K HA 0.801 5.121 4.320 0.000 0.000 0.268 62 K C -0.726 175.833 176.600 -0.069 0.000 0.983 62 K CA -0.059 56.212 56.287 -0.027 0.000 0.893 62 K CB 1.316 33.804 32.500 -0.020 0.000 1.066 62 K HN 0.904 nan 8.250 nan 0.000 0.450 63 D N 0.917 121.299 120.400 -0.030 0.000 2.958 63 D HA 0.145 4.785 4.640 0.000 0.000 0.306 63 D C -0.205 176.102 176.300 0.010 0.000 1.226 63 D CA -0.419 53.562 54.000 -0.032 0.000 1.032 63 D CB 0.231 41.022 40.800 -0.015 0.000 1.400 63 D HN 0.482 nan 8.370 nan 0.000 0.587 64 D N -0.600 119.819 120.400 0.032 0.000 2.103 64 D HA -0.142 4.498 4.640 0.000 0.000 0.199 64 D C 1.695 178.011 176.300 0.026 0.000 0.978 64 D CA 1.130 55.146 54.000 0.027 0.000 0.829 64 D CB 0.007 40.827 40.800 0.034 0.000 0.981 64 D HN 0.576 nan 8.370 nan 0.000 0.464 65 Q N 0.659 120.491 119.800 0.053 0.000 2.197 65 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 65 Q C 0.370 176.380 176.000 0.016 0.000 0.984 65 Q CA 1.096 56.923 55.803 0.040 0.000 0.869 65 Q CB 0.029 28.810 28.738 0.071 0.000 0.906 65 Q HN 0.120 nan 8.270 nan 0.000 0.426 66 N N -0.691 118.024 118.700 0.025 0.000 2.750 66 N HA 0.202 4.942 4.740 0.000 0.000 0.253 66 N C -2.459 173.059 175.510 0.014 0.000 1.408 66 N CA -1.424 51.630 53.050 0.006 0.000 0.780 66 N CB 1.379 39.888 38.487 0.035 0.000 1.191 66 N HN -0.034 nan 8.380 nan 0.000 0.511 67 P HA -0.129 nan 4.420 nan 0.000 0.218 67 P C -0.157 177.242 177.300 0.164 0.000 1.148 67 P CA 1.225 64.353 63.100 0.047 0.000 0.822 67 P CB 0.061 31.772 31.700 0.019 0.000 0.784 68 H N -1.083 117.982 119.070 -0.008 0.000 2.842 68 H HA 0.230 4.786 4.556 0.000 0.000 0.312 68 H C 0.506 175.820 175.328 -0.023 0.000 1.137 68 H CA -0.674 55.365 56.048 -0.015 0.000 1.176 68 H CB -0.133 29.621 29.762 -0.013 0.000 1.361 68 H HN 0.080 nan 8.280 nan 0.000 0.557 69 S N -0.054 115.697 115.700 0.086 0.000 2.601 69 S HA 0.012 4.482 4.470 0.000 0.000 0.271 69 S C 1.682 176.274 174.600 -0.014 0.000 1.305 69 S CA -0.493 57.721 58.200 0.024 0.000 1.022 69 S CB 1.699 64.911 63.200 0.020 0.000 0.940 69 S HN 0.417 nan 8.310 nan 0.000 0.525 70 S N 2.982 118.646 115.700 -0.061 0.000 2.399 70 S HA -0.131 4.339 4.470 0.000 0.000 0.231 70 S C 0.929 175.489 174.600 -0.066 0.000 1.022 70 S CA 1.539 59.687 58.200 -0.087 0.000 0.983 70 S CB -0.903 62.203 63.200 -0.158 0.000 0.803 70 S HN 1.014 nan 8.310 nan 0.000 0.480 71 N N 0.438 119.108 118.700 -0.051 0.000 2.688 71 N HA -0.177 4.563 4.740 0.000 0.000 0.258 71 N C 0.328 175.850 175.510 0.021 0.000 1.016 71 N CA 0.687 53.738 53.050 0.001 0.000 0.747 71 N CB -1.865 36.621 38.487 -0.001 0.000 0.895 71 N HN 0.582 nan 8.380 nan 0.000 0.543 72 I N -1.187 119.393 120.570 0.016 0.000 2.454 72 I HA -0.286 3.884 4.170 0.000 0.000 0.254 72 I C 1.859 178.074 176.117 0.164 0.000 1.156 72 I CA 1.079 62.422 61.300 0.072 0.000 1.433 72 I CB -0.243 37.785 38.000 0.046 0.000 1.082 72 I HN 0.504 nan 8.210 nan 0.000 0.432 73 c N 0.258 118.995 118.600 0.228 0.000 2.626 73 c HA 0.063 4.633 4.570 0.000 0.000 0.266 73 c C 1.271 175.420 174.090 0.097 0.000 1.317 73 c CA -0.171 56.274 56.329 0.193 0.000 1.716 73 c CB -2.223 40.460 42.510 0.287 0.000 1.819 73 c HN 0.623 nan 8.230 nan 0.000 0.578 74 N N 0.783 119.521 118.700 0.062 0.000 2.667 74 N HA -0.211 4.529 4.740 0.000 0.000 0.263 74 N C -0.701 174.796 175.510 -0.022 0.000 1.038 74 N CA 0.357 53.415 53.050 0.013 0.000 0.749 74 N CB -0.681 37.812 38.487 0.010 0.000 0.892 74 N HN 0.696 nan 8.380 nan 0.000 0.546 75 I N -0.128 120.410 120.570 -0.055 0.000 2.882 75 I HA 0.164 4.334 4.170 0.000 0.000 0.298 75 I C -0.640 175.345 176.117 -0.219 0.000 1.462 75 I CA -0.635 60.575 61.300 -0.150 0.000 1.000 75 I CB 2.065 39.936 38.000 -0.215 0.000 1.340 75 I HN 0.091 nan 8.210 nan 0.000 0.462 76 S N 3.370 118.917 115.700 -0.256 0.000 2.548 76 S HA 0.163 4.633 4.470 0.000 0.000 0.277 76 S C 1.045 175.370 174.600 -0.458 0.000 1.315 76 S CA -0.582 57.459 58.200 -0.265 0.000 1.050 76 S CB 0.746 63.831 63.200 -0.192 0.000 0.918 76 S HN 0.759 nan 8.310 nan 0.000 0.497 77 c N 3.218 121.538 118.600 -0.468 0.000 2.403 77 c HA -0.113 4.458 4.570 0.000 0.000 0.279 77 c C 2.373 176.088 174.090 -0.626 0.000 1.269 77 c CA 0.922 56.838 56.329 -0.689 0.000 1.774 77 c CB -1.266 40.624 42.510 -1.032 0.000 1.993 77 c HN 0.974 nan 8.230 nan 0.000 0.496 78 D N 0.764 120.923 120.400 -0.401 0.000 2.265 78 D HA -0.186 4.454 4.640 0.000 0.000 0.208 78 D C 1.515 177.737 176.300 -0.131 0.000 0.977 78 D CA 0.956 54.858 54.000 -0.164 0.000 0.871 78 D CB -0.484 40.267 40.800 -0.082 0.000 0.925 78 D HN 0.376 nan 8.370 nan 0.000 0.485 79 K N 0.077 120.302 120.400 -0.291 0.000 2.515 79 K HA 0.002 4.322 4.320 0.000 0.000 0.196 79 K C 1.333 177.890 176.600 -0.071 0.000 1.038 79 K CA 0.150 56.297 56.287 -0.233 0.000 0.967 79 K CB -0.352 31.934 32.500 -0.357 0.000 0.780 79 K HN 0.425 nan 8.250 nan 0.000 0.483 80 F N -0.131 119.832 119.950 0.021 0.000 2.693 80 F HA 0.129 4.656 4.527 0.000 0.000 0.303 80 F C 1.348 177.230 175.800 0.137 0.000 1.097 80 F CA -0.219 57.835 58.000 0.090 0.000 1.330 80 F CB 0.287 39.359 39.000 0.122 0.000 1.067 80 F HN -0.145 nan 8.300 nan 0.000 0.565 81 L N -0.315 121.068 121.223 0.268 0.000 2.766 81 L HA 0.138 4.478 4.340 0.000 0.000 0.242 81 L C 0.131 177.084 176.870 0.138 0.000 1.136 81 L CA -0.370 54.597 54.840 0.212 0.000 0.933 81 L CB -0.309 41.877 42.059 0.212 0.000 1.241 81 L HN 0.039 nan 8.230 nan 0.000 0.522 82 D N -2.082 118.390 120.400 0.120 0.000 2.529 82 D HA 0.071 4.711 4.640 0.000 0.000 0.273 82 D C 0.406 176.754 176.300 0.080 0.000 1.197 82 D CA -0.541 53.508 54.000 0.082 0.000 1.070 82 D CB 0.562 41.397 40.800 0.058 0.000 1.134 82 D HN -0.212 nan 8.370 nan 0.000 0.590 83 D N -1.467 118.967 120.400 0.056 0.000 2.347 83 D HA -0.025 4.615 4.640 0.000 0.000 0.213 83 D C -0.300 176.026 176.300 0.044 0.000 0.985 83 D CA 0.549 54.577 54.000 0.047 0.000 0.879 83 D CB -0.202 40.617 40.800 0.033 0.000 0.919 83 D HN 0.451 nan 8.370 nan 0.000 0.526 84 D N 0.546 120.974 120.400 0.048 0.000 2.380 84 D HA 0.084 4.724 4.640 0.000 0.000 0.230 84 D C 0.914 177.253 176.300 0.064 0.000 1.154 84 D CA -0.236 53.789 54.000 0.041 0.000 0.859 84 D CB 0.592 41.409 40.800 0.029 0.000 1.045 84 D HN -0.067 nan 8.370 nan 0.000 0.495 85 L N 3.019 124.275 121.223 0.055 0.000 2.627 85 L HA 0.032 4.372 4.340 0.000 0.000 0.233 85 L C 1.863 178.753 176.870 0.034 0.000 1.144 85 L CA 0.101 54.988 54.840 0.078 0.000 0.892 85 L CB -0.360 41.746 42.059 0.079 0.000 1.039 85 L HN 0.420 nan 8.230 nan 0.000 0.442 86 T N 0.213 114.775 114.554 0.013 0.000 2.652 86 T HA -0.179 4.171 4.350 0.000 0.000 0.267 86 T C 1.471 176.161 174.700 -0.016 0.000 1.039 86 T CA 1.950 64.037 62.100 -0.022 0.000 1.153 86 T CB -0.225 68.632 68.868 -0.019 0.000 0.863 86 T HN 0.560 nan 8.240 nan 0.000 0.428 87 D N 1.470 121.896 120.400 0.043 0.000 2.183 87 D HA -0.069 4.571 4.640 0.000 0.000 0.203 87 D C 1.368 177.778 176.300 0.183 0.000 0.969 87 D CA 0.846 54.898 54.000 0.087 0.000 0.842 87 D CB -0.720 40.130 40.800 0.084 0.000 0.957 87 D HN 0.311 nan 8.370 nan 0.000 0.484 88 D N 0.676 121.188 120.400 0.187 0.000 2.097 88 D HA -0.084 4.556 4.640 0.000 0.000 0.195 88 D C 2.099 178.193 176.300 -0.343 0.000 0.989 88 D CA 0.879 54.862 54.000 -0.028 0.000 0.827 88 D CB -0.260 40.579 40.800 0.066 0.000 0.966 88 D HN 0.244 nan 8.370 nan 0.000 0.456 89 I N 0.156 120.539 120.570 -0.312 0.000 2.286 89 I HA -0.251 3.919 4.170 0.000 0.000 0.248 89 I C 2.264 178.123 176.117 -0.431 0.000 1.115 89 I CA 0.900 61.902 61.300 -0.498 0.000 1.392 89 I CB -0.159 37.624 38.000 -0.362 0.000 1.065 89 I HN 0.042 nan 8.210 nan 0.000 0.418 90 M N -0.758 118.689 119.600 -0.256 0.000 2.117 90 M HA -0.269 4.211 4.480 0.000 0.000 0.262 90 M C 2.634 178.811 176.300 -0.205 0.000 1.065 90 M CA 1.530 56.706 55.300 -0.207 0.000 1.114 90 M CB -0.581 31.959 32.600 -0.101 0.000 1.361 90 M HN 0.478 nan 8.290 nan 0.000 0.408 91 c N 0.034 118.531 118.600 -0.172 0.000 2.440 91 c HA -0.069 4.501 4.570 0.000 0.000 0.278 91 c C 2.679 176.545 174.090 -0.374 0.000 1.295 91 c CA 0.647 56.874 56.329 -0.170 0.000 1.738 91 c CB -0.676 41.812 42.510 -0.037 0.000 1.987 91 c HN 0.369 nan 8.230 nan 0.000 0.492 92 V N 1.101 120.698 119.914 -0.528 0.000 2.392 92 V HA -0.228 3.892 4.120 0.000 0.000 0.249 92 V C 2.572 178.439 176.094 -0.378 0.000 1.059 92 V CA 2.198 64.160 62.300 -0.563 0.000 1.051 92 V CB -0.644 30.553 31.823 -1.044 0.000 0.658 92 V HN 0.576 nan 8.190 nan 0.000 0.455 93 K N -0.201 119.946 120.400 -0.422 0.000 2.097 93 K HA -0.177 4.143 4.320 0.000 0.000 0.206 93 K C 2.236 178.773 176.600 -0.106 0.000 1.049 93 K CA 1.328 57.401 56.287 -0.356 0.000 0.933 93 K CB -0.188 31.956 32.500 -0.592 0.000 0.717 93 K HN 0.428 nan 8.250 nan 0.000 0.442 94 K N 0.645 120.965 120.400 -0.133 0.000 2.097 94 K HA -0.060 4.260 4.320 0.000 0.000 0.205 94 K C 2.067 178.619 176.600 -0.080 0.000 1.050 94 K CA 1.042 57.309 56.287 -0.032 0.000 0.938 94 K CB -0.064 32.449 32.500 0.021 0.000 0.718 94 K HN 0.119 nan 8.250 nan 0.000 0.442 95 I N 1.096 121.458 120.570 -0.347 0.000 2.252 95 I HA -0.282 3.888 4.170 0.000 0.000 0.245 95 I C 2.233 178.285 176.117 -0.108 0.000 1.102 95 I CA 1.147 62.102 61.300 -0.576 0.000 1.385 95 I CB -0.236 37.168 38.000 -0.992 0.000 1.064 95 I HN 0.124 nan 8.210 nan 0.000 0.414 96 L N 0.370 121.629 121.223 0.060 0.000 2.046 96 L HA -0.238 4.102 4.340 0.000 0.000 0.208 96 L C 2.178 179.143 176.870 0.158 0.000 1.077 96 L CA 1.339 56.299 54.840 0.200 0.000 0.747 96 L CB -0.648 41.606 42.059 0.325 0.000 0.896 96 L HN 0.283 nan 8.230 nan 0.000 0.432 97 D N -0.021 120.476 120.400 0.163 0.000 2.178 97 D HA -0.159 4.481 4.640 0.000 0.000 0.201 97 D C 2.104 178.470 176.300 0.110 0.000 0.980 97 D CA 1.282 55.359 54.000 0.129 0.000 0.842 97 D CB 0.107 40.989 40.800 0.137 0.000 0.948 97 D HN 0.366 nan 8.370 nan 0.000 0.472 98 K N -0.167 120.311 120.400 0.131 0.000 2.161 98 K HA 0.036 4.356 4.320 0.000 0.000 0.205 98 K C 2.004 178.702 176.600 0.165 0.000 1.035 98 K CA 0.588 56.972 56.287 0.162 0.000 0.970 98 K CB 0.392 33.043 32.500 0.252 0.000 0.866 98 K HN 0.061 nan 8.250 nan 0.000 0.461 99 V N -2.182 117.845 119.914 0.188 0.000 3.644 99 V HA 0.395 4.515 4.120 0.000 0.000 0.267 99 V C 0.628 176.811 176.094 0.148 0.000 1.277 99 V CA 0.223 62.633 62.300 0.183 0.000 1.096 99 V CB -0.397 31.586 31.823 0.267 0.000 0.828 99 V HN 0.409 nan 8.190 nan 0.000 0.446 100 G N 0.640 109.525 108.800 0.141 0.000 2.795 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.664 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.664 100 G C 0.011 175.040 174.900 0.216 0.000 1.381 100 G CA -0.035 45.150 45.100 0.142 0.000 0.853 100 G HN 0.674 nan 8.290 nan 0.000 0.545 101 I N 0.707 121.370 120.570 0.156 0.000 2.530 101 I HA -0.091 4.079 4.170 0.000 0.000 0.257 101 I C 2.091 178.369 176.117 0.268 0.000 1.179 101 I CA 1.774 63.169 61.300 0.158 0.000 1.440 101 I CB -0.240 37.572 38.000 -0.314 0.000 1.087 101 I HN 0.496 nan 8.210 nan 0.000 0.440 102 N N -0.636 118.175 118.700 0.186 0.000 2.609 102 N HA -0.207 4.533 4.740 0.000 0.000 0.190 102 N C 1.543 177.136 175.510 0.139 0.000 1.157 102 N CA 0.564 53.714 53.050 0.167 0.000 0.918 102 N CB -0.398 38.156 38.487 0.111 0.000 0.978 102 N HN 0.565 nan 8.380 nan 0.000 0.448 103 Y N 0.205 120.502 120.300 -0.005 0.000 2.224 103 Y HA -0.102 4.448 4.550 0.000 0.000 0.289 103 Y C 0.509 176.198 175.900 -0.351 0.000 1.146 103 Y CA 1.001 58.928 58.100 -0.288 0.000 1.182 103 Y CB 0.032 38.051 38.460 -0.735 0.000 0.983 103 Y HN 0.025 nan 8.280 nan 0.000 0.524 104 W N 2.171 123.559 121.300 0.147 0.000 2.365 104 W HA 0.150 4.810 4.660 0.000 0.000 0.371 104 W C 0.863 177.403 176.519 0.036 0.000 1.006 104 W CA -0.772 56.624 57.345 0.084 0.000 1.528 104 W CB 0.471 30.039 29.460 0.180 0.000 1.497 104 W HN 0.194 nan 8.180 nan 0.000 0.367 105 L N 4.183 125.446 121.223 0.067 0.000 2.137 105 L HA -0.284 4.056 4.340 0.000 0.000 0.213 105 L C 2.285 179.205 176.870 0.084 0.000 1.085 105 L CA 2.595 57.464 54.840 0.047 0.000 0.760 105 L CB -0.597 41.452 42.059 -0.018 0.000 0.893 105 L HN 0.363 nan 8.230 nan 0.000 0.434 106 A N -1.939 120.960 122.820 0.131 0.000 2.015 106 A HA -0.244 4.076 4.320 0.000 0.000 0.219 106 A C 2.289 179.897 177.584 0.040 0.000 1.163 106 A CA 1.395 53.478 52.037 0.077 0.000 0.646 106 A CB -0.930 18.148 19.000 0.131 0.000 0.806 106 A HN 0.719 nan 8.150 nan 0.000 0.448 107 H N 0.419 119.507 119.070 0.031 0.000 2.265 107 H HA -0.195 4.361 4.556 0.000 0.000 0.295 107 H C 2.147 177.444 175.328 -0.052 0.000 1.084 107 H CA 2.290 58.307 56.048 -0.052 0.000 1.261 107 H CB -0.178 29.544 29.762 -0.066 0.000 1.360 107 H HN 0.547 nan 8.280 nan 0.000 0.487 108 K N 0.338 120.717 120.400 -0.035 0.000 2.009 108 K HA -0.122 4.198 4.320 0.000 0.000 0.210 108 K C 2.402 178.935 176.600 -0.112 0.000 1.049 108 K CA 1.365 57.607 56.287 -0.076 0.000 0.929 108 K CB -0.261 32.259 32.500 0.034 0.000 0.714 108 K HN 0.281 nan 8.250 nan 0.000 0.440 109 A N 0.400 123.176 122.820 -0.074 0.000 1.902 109 A HA -0.096 4.225 4.320 0.000 0.000 0.217 109 A C 1.702 179.217 177.584 -0.114 0.000 1.181 109 A CA 1.375 53.365 52.037 -0.078 0.000 0.623 109 A CB -0.088 18.877 19.000 -0.058 0.000 0.818 109 A HN 0.371 nan 8.150 nan 0.000 0.443 110 L N -2.884 118.239 121.223 -0.166 0.000 3.174 110 L HA 0.241 4.581 4.340 0.000 0.000 0.283 110 L C 0.311 177.092 176.870 -0.149 0.000 1.187 110 L CA 0.383 55.117 54.840 -0.176 0.000 1.018 110 L CB 0.576 42.427 42.059 -0.347 0.000 1.433 110 L HN 0.378 nan 8.230 nan 0.000 0.593 111 c N -1.172 117.278 118.600 -0.250 0.000 2.557 111 c HA 0.395 4.965 4.570 0.000 0.000 0.281 111 c C 1.696 175.529 174.090 -0.427 0.000 1.490 111 c CA -0.156 56.002 56.329 -0.285 0.000 1.771 111 c CB -0.830 41.507 42.510 -0.289 0.000 2.887 111 c HN 0.308 nan 8.230 nan 0.000 0.527 112 S N 0.370 115.867 115.700 -0.339 0.000 2.578 112 S HA 0.165 4.635 4.470 0.000 0.000 0.228 112 S C 0.343 174.885 174.600 -0.096 0.000 1.022 112 S CA 0.110 58.144 58.200 -0.277 0.000 0.967 112 S CB 0.510 63.543 63.200 -0.278 0.000 0.914 112 S HN 0.704 nan 8.310 nan 0.000 0.515 113 E N 0.991 121.161 120.200 -0.049 0.000 2.416 113 E HA 0.425 4.775 4.350 0.000 0.000 0.273 113 E C -1.176 175.461 176.600 0.062 0.000 0.935 113 E CA -1.049 55.354 56.400 0.005 0.000 0.784 113 E CB 1.232 30.930 29.700 -0.003 0.000 1.301 113 E HN -0.038 nan 8.360 nan 0.000 0.454 114 K N 1.616 122.055 120.400 0.066 0.000 4.405 114 K HA -0.168 4.152 4.320 0.000 0.000 0.287 114 K C 0.179 176.893 176.600 0.190 0.000 0.905 114 K CA 0.024 56.364 56.287 0.089 0.000 0.867 114 K CB -0.654 31.887 32.500 0.069 0.000 1.652 114 K HN 0.393 nan 8.250 nan 0.000 0.435 115 L N 0.376 121.711 121.223 0.187 0.000 2.515 115 L HA 0.019 4.359 4.340 0.000 0.000 0.223 115 L C 1.630 178.662 176.870 0.271 0.000 1.079 115 L CA 0.807 55.836 54.840 0.316 0.000 0.857 115 L CB -0.370 41.810 42.059 0.203 0.000 1.050 115 L HN 0.310 nan 8.230 nan 0.000 0.476 116 D N 1.005 121.482 120.400 0.129 0.000 2.182 116 D HA -0.220 4.420 4.640 0.000 0.000 0.201 116 D C 2.189 178.496 176.300 0.011 0.000 0.986 116 D CA 1.045 55.089 54.000 0.073 0.000 0.847 116 D CB 0.017 40.834 40.800 0.027 0.000 0.942 116 D HN 0.553 nan 8.370 nan 0.000 0.467 117 Q N -0.427 119.322 119.800 -0.086 0.000 2.234 117 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 117 Q C 1.150 176.961 176.000 -0.316 0.000 0.980 117 Q CA 1.052 56.683 55.803 -0.286 0.000 0.869 117 Q CB -0.728 27.710 28.738 -0.501 0.000 0.912 117 Q HN 0.393 nan 8.270 nan 0.000 0.436 118 W N 1.441 122.751 121.300 0.016 0.000 3.405 118 W HA 0.375 5.035 4.660 0.000 0.000 0.300 118 W C 0.072 176.616 176.519 0.041 0.000 1.286 118 W CA -0.669 56.704 57.345 0.047 0.000 1.762 118 W CB 0.233 29.759 29.460 0.109 0.000 1.087 118 W HN -0.004 nan 8.180 nan 0.000 0.703 119 L N -0.199 121.089 121.223 0.109 0.000 2.431 119 L HA 0.453 4.793 4.340 0.000 0.000 0.260 119 L C 0.303 176.955 176.870 -0.363 0.000 1.098 119 L CA -0.566 54.212 54.840 -0.102 0.000 0.800 119 L CB 0.763 42.794 42.059 -0.048 0.000 1.210 119 L HN -0.214 nan 8.230 nan 0.000 0.465 120 c N 0.003 118.124 118.600 -0.797 0.000 2.913 120 c HA 0.832 5.402 4.570 0.000 0.000 0.322 120 c C 0.243 174.080 174.090 -0.422 0.000 1.292 120 c CA -0.413 55.556 56.329 -0.601 0.000 1.649 120 c CB 1.682 43.770 42.510 -0.703 0.000 2.139 120 c HN 0.885 nan 8.230 nan 0.000 0.475 121 E N -0.287 119.771 120.200 -0.237 0.000 2.317 121 E HA 0.749 5.099 4.350 0.000 0.000 0.270 121 E C -0.154 176.400 176.600 -0.078 0.000 0.885 121 E CA 0.389 56.710 56.400 -0.131 0.000 0.760 121 E CB 1.130 30.774 29.700 -0.094 0.000 1.227 121 E HN 1.906 nan 8.360 nan 0.000 0.434 122 K N 0.000 120.378 120.400 -0.037 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 122 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543