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 1f6r_1_B 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 0.000 176.630 176.600 0.050 0.000 1.382 1 E CA 0.000 56.423 56.400 0.038 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 Q N 4.795 124.631 119.800 0.060 0.000 2.377 2 Q HA 0.477 4.817 4.340 0.000 0.000 0.249 2 Q C -0.851 175.202 176.000 0.089 0.000 1.005 2 Q CA -0.368 55.493 55.803 0.096 0.000 0.912 2 Q CB 0.786 29.582 28.738 0.098 0.000 1.223 2 Q HN 0.339 nan 8.270 nan 0.000 0.459 3 L N 1.917 123.190 121.223 0.083 0.000 2.454 3 L HA 0.589 4.929 4.340 0.000 0.000 0.256 3 L C 0.733 177.604 176.870 0.002 0.000 1.136 3 L CA -0.971 53.865 54.840 -0.007 0.000 0.804 3 L CB 1.122 43.109 42.059 -0.120 0.000 1.181 3 L HN 0.817 nan 8.230 nan 0.000 0.469 4 T N -3.428 111.088 114.554 -0.064 0.000 2.936 4 T HA 0.229 4.579 4.350 0.000 0.000 0.282 4 T C 0.782 175.370 174.700 -0.187 0.000 1.003 4 T CA -0.801 61.285 62.100 -0.022 0.000 1.005 4 T CB 1.756 70.623 68.868 -0.001 0.000 1.097 4 T HN 0.684 nan 8.240 nan 0.000 0.532 5 K N -0.248 120.134 120.400 -0.031 0.000 2.034 5 K HA -0.183 4.137 4.320 0.000 0.000 0.214 5 K C 2.041 178.656 176.600 0.026 0.000 1.051 5 K CA 2.139 58.444 56.287 0.030 0.000 0.931 5 K CB -0.762 31.865 32.500 0.212 0.000 0.715 5 K HN 0.719 nan 8.250 nan 0.000 0.446 6 c N 0.975 119.582 118.600 0.012 0.000 2.432 6 c HA -0.007 4.563 4.570 0.000 0.000 0.280 6 c C 2.329 176.438 174.090 0.033 0.000 1.353 6 c CA 0.684 57.021 56.329 0.013 0.000 1.766 6 c CB -0.785 41.684 42.510 -0.068 0.000 1.924 6 c HN 0.591 nan 8.230 nan 0.000 0.509 7 E N 0.263 120.445 120.200 -0.030 0.000 2.072 7 E HA -0.149 4.201 4.350 0.000 0.000 0.191 7 E C 2.149 178.720 176.600 -0.048 0.000 0.985 7 E CA 1.158 57.537 56.400 -0.035 0.000 0.801 7 E CB -0.034 29.631 29.700 -0.059 0.000 0.750 7 E HN 0.437 nan 8.360 nan 0.000 0.452 8 V N 0.670 120.500 119.914 -0.141 0.000 2.307 8 V HA -0.240 3.880 4.120 0.000 0.000 0.245 8 V C 1.923 178.004 176.094 -0.022 0.000 1.045 8 V CA 1.717 63.912 62.300 -0.176 0.000 1.024 8 V CB -0.512 31.055 31.823 -0.427 0.000 0.651 8 V HN 0.279 nan 8.190 nan 0.000 0.449 9 F N 0.814 120.714 119.950 -0.084 0.000 2.087 9 F HA -0.294 4.233 4.527 0.000 0.000 0.299 9 F C 2.655 178.448 175.800 -0.011 0.000 1.100 9 F CA 2.153 60.148 58.000 -0.007 0.000 1.226 9 F CB -0.088 38.924 39.000 0.021 0.000 0.983 9 F HN -0.043 nan 8.300 nan 0.000 0.479 10 R N 0.286 120.953 120.500 0.278 0.000 2.070 10 R HA -0.152 4.188 4.340 0.000 0.000 0.233 10 R C 2.153 178.489 176.300 0.060 0.000 1.137 10 R CA 1.936 58.135 56.100 0.165 0.000 0.945 10 R CB -0.411 29.945 30.300 0.093 0.000 0.845 10 R HN 0.373 nan 8.270 nan 0.000 0.430 11 E N 0.198 120.407 120.200 0.014 0.000 2.265 11 E HA -0.145 4.205 4.350 0.000 0.000 0.196 11 E C 0.900 177.471 176.600 -0.048 0.000 0.996 11 E CA 0.702 57.090 56.400 -0.020 0.000 0.832 11 E CB 0.113 29.792 29.700 -0.034 0.000 0.756 11 E HN 0.383 nan 8.360 nan 0.000 0.491 12 L N 1.375 122.552 121.223 -0.077 0.000 2.848 12 L HA 0.119 4.459 4.340 0.000 0.000 0.240 12 L C 1.807 178.598 176.870 -0.131 0.000 1.232 12 L CA -0.193 54.568 54.840 -0.132 0.000 1.031 12 L CB -0.023 41.922 42.059 -0.189 0.000 1.338 12 L HN 0.038 nan 8.230 nan 0.000 0.509 13 K N -1.065 119.292 120.400 -0.072 0.000 2.063 13 K HA -0.197 4.123 4.320 0.000 0.000 0.208 13 K C 1.103 177.679 176.600 -0.040 0.000 1.048 13 K CA 1.750 58.012 56.287 -0.043 0.000 0.928 13 K CB -0.136 32.369 32.500 0.008 0.000 0.713 13 K HN 0.059 nan 8.250 nan 0.000 0.442 14 D N 0.771 121.137 120.400 -0.056 0.000 2.265 14 D HA -0.113 4.527 4.640 0.000 0.000 0.208 14 D C 1.634 177.899 176.300 -0.059 0.000 0.977 14 D CA 0.914 54.881 54.000 -0.054 0.000 0.871 14 D CB 0.003 40.752 40.800 -0.084 0.000 0.925 14 D HN 0.291 nan 8.370 nan 0.000 0.485 15 L N 0.105 121.266 121.223 -0.104 0.000 2.558 15 L HA 0.029 4.369 4.340 0.000 0.000 0.225 15 L C 1.162 178.093 176.870 0.101 0.000 1.128 15 L CA -0.072 54.722 54.840 -0.075 0.000 0.868 15 L CB 0.063 41.917 42.059 -0.341 0.000 1.006 15 L HN -0.171 nan 8.230 nan 0.000 0.454 16 K N 1.010 121.441 120.400 0.053 0.000 2.466 16 K HA -0.020 4.300 4.320 0.000 0.000 0.278 16 K C 1.165 177.831 176.600 0.110 0.000 1.048 16 K CA 0.943 57.272 56.287 0.071 0.000 1.088 16 K CB 0.229 32.748 32.500 0.032 0.000 0.884 16 K HN 0.294 nan 8.250 nan 0.000 0.478 17 G N 3.685 112.553 108.800 0.113 0.000 2.228 17 G HA2 -0.351 3.609 3.960 0.000 0.000 0.270 17 G HA3 -0.351 3.609 3.960 0.000 0.000 0.270 17 G C 0.012 174.966 174.900 0.091 0.000 0.976 17 G CA 0.596 45.744 45.100 0.081 0.000 0.636 17 G HN 0.765 nan 8.290 nan 0.000 0.542 18 Y N 1.276 121.610 120.300 0.057 0.000 2.632 18 Y HA 0.329 4.879 4.550 0.000 0.000 0.329 18 Y C 1.605 177.535 175.900 0.051 0.000 1.174 18 Y CA 1.392 59.520 58.100 0.046 0.000 1.469 18 Y CB 0.490 38.972 38.460 0.037 0.000 1.242 18 Y HN 1.225 nan 8.280 nan 0.000 0.540 19 G N 3.505 112.141 108.800 -0.274 0.000 2.168 19 G HA2 -0.175 3.785 3.960 0.000 0.000 0.257 19 G HA3 -0.175 3.785 3.960 0.000 0.000 0.257 19 G C 0.921 175.785 174.900 -0.060 0.000 0.997 19 G CA 0.605 45.638 45.100 -0.112 0.000 0.708 19 G HN 2.058 nan 8.290 nan 0.000 0.520 20 G N -2.546 106.220 108.800 -0.057 0.000 2.153 20 G HA2 0.087 4.047 3.960 0.000 0.000 0.252 20 G HA3 0.087 4.047 3.960 0.000 0.000 0.252 20 G C 0.822 175.697 174.900 -0.041 0.000 0.994 20 G CA 1.242 46.318 45.100 -0.040 0.000 0.698 20 G HN 2.295 nan 8.290 nan 0.000 0.521 21 V N 0.685 120.576 119.914 -0.039 0.000 2.435 21 V HA 0.856 4.976 4.120 0.000 0.000 0.290 21 V C 0.582 176.655 176.094 -0.035 0.000 1.030 21 V CA 0.319 62.541 62.300 -0.130 0.000 0.881 21 V CB 1.637 33.196 31.823 -0.439 0.000 0.983 21 V HN 1.308 nan 8.190 nan 0.000 0.445 22 S N 5.990 121.668 115.700 -0.037 0.000 2.632 22 S HA 0.402 4.872 4.470 0.000 0.000 0.267 22 S C 1.034 175.642 174.600 0.014 0.000 1.276 22 S CA -0.546 57.663 58.200 0.015 0.000 0.998 22 S CB 1.229 64.449 63.200 0.034 0.000 0.953 22 S HN 0.811 nan 8.310 nan 0.000 0.547 23 L N 0.827 122.027 121.223 -0.039 0.000 2.046 23 L HA -0.009 4.331 4.340 0.000 0.000 0.208 23 L C -0.699 176.106 176.870 -0.110 0.000 1.077 23 L CA 1.191 55.900 54.840 -0.218 0.000 0.747 23 L CB -1.759 39.793 42.059 -0.844 0.000 0.896 23 L HN 0.521 nan 8.230 nan 0.000 0.432 24 P HA -0.185 nan 4.420 nan 0.000 0.216 24 P C 1.245 178.590 177.300 0.076 0.000 1.150 24 P CA 1.338 64.580 63.100 0.237 0.000 0.837 24 P CB 0.062 31.936 31.700 0.290 0.000 0.786 25 E N -1.867 118.329 120.200 -0.006 0.000 2.072 25 E HA -0.177 4.173 4.350 0.000 0.000 0.191 25 E C 1.981 178.493 176.600 -0.146 0.000 0.985 25 E CA 1.007 57.342 56.400 -0.109 0.000 0.801 25 E CB -0.506 29.123 29.700 -0.118 0.000 0.750 25 E HN 0.349 nan 8.360 nan 0.000 0.452 26 W N 0.285 121.522 121.300 -0.104 0.000 2.381 26 W HA -0.162 4.498 4.660 0.000 0.000 0.301 26 W C 2.260 178.696 176.519 -0.139 0.000 1.205 26 W CA 0.267 57.532 57.345 -0.134 0.000 1.285 26 W CB -0.153 29.231 29.460 -0.127 0.000 1.133 26 W HN -0.092 nan 8.180 nan 0.000 0.521 27 V N -0.509 119.496 119.914 0.152 0.000 2.490 27 V HA -0.347 3.773 4.120 0.000 0.000 0.250 27 V C 2.072 178.123 176.094 -0.072 0.000 1.061 27 V CA 1.739 64.142 62.300 0.172 0.000 1.064 27 V CB -0.754 31.254 31.823 0.309 0.000 0.670 27 V HN 0.464 nan 8.190 nan 0.000 0.461 28 c N -0.395 117.884 118.600 -0.536 0.000 2.476 28 c HA -0.122 4.448 4.570 0.000 0.000 0.278 28 c C 2.998 176.852 174.090 -0.394 0.000 1.274 28 c CA 1.693 57.256 56.329 -1.277 0.000 1.713 28 c CB -1.009 40.692 42.510 -1.348 0.000 2.039 28 c HN 0.615 nan 8.230 nan 0.000 0.484 29 T N 0.857 115.308 114.554 -0.172 0.000 2.708 29 T HA -0.159 4.191 4.350 0.000 0.000 0.266 29 T C 1.821 176.540 174.700 0.032 0.000 1.037 29 T CA 2.444 64.530 62.100 -0.024 0.000 1.146 29 T CB -0.783 68.042 68.868 -0.072 0.000 0.865 29 T HN 0.851 nan 8.240 nan 0.000 0.435 30 T N 0.392 114.969 114.554 0.037 0.000 2.915 30 T HA -0.044 4.306 4.350 0.000 0.000 0.269 30 T C 1.702 176.356 174.700 -0.077 0.000 1.071 30 T CA 0.619 62.697 62.100 -0.037 0.000 1.132 30 T CB -0.697 68.103 68.868 -0.115 0.000 0.878 30 T HN 0.312 nan 8.240 nan 0.000 0.479 31 F N 1.999 121.766 119.950 -0.304 0.000 2.186 31 F HA 0.051 4.578 4.527 0.000 0.000 0.299 31 F C 2.171 177.706 175.800 -0.441 0.000 1.090 31 F CA 0.995 58.567 58.000 -0.714 0.000 1.307 31 F CB -0.358 38.141 39.000 -0.835 0.000 1.019 31 F HN 0.213 nan 8.300 nan 0.000 0.489 32 H N -1.267 117.683 119.070 -0.200 0.000 2.470 32 H HA -0.036 4.520 4.556 0.000 0.000 0.289 32 H C 2.354 177.589 175.328 -0.155 0.000 1.033 32 H CA 1.841 57.788 56.048 -0.168 0.000 1.331 32 H CB -0.156 29.587 29.762 -0.032 0.000 1.414 32 H HN 0.366 nan 8.280 nan 0.000 0.545 33 T N -2.868 111.684 114.554 -0.003 0.000 2.939 33 T HA -0.045 4.305 4.350 0.000 0.000 0.254 33 T C 1.877 176.546 174.700 -0.052 0.000 1.041 33 T CA 1.018 63.143 62.100 0.042 0.000 1.142 33 T CB -0.088 68.885 68.868 0.175 0.000 0.874 33 T HN 0.296 nan 8.240 nan 0.000 0.452 34 S N -0.649 114.963 115.700 -0.147 0.000 2.787 34 S HA 0.498 4.969 4.470 0.000 0.000 0.255 34 S C 1.649 176.104 174.600 -0.242 0.000 1.051 34 S CA 0.486 58.600 58.200 -0.143 0.000 1.124 34 S CB -0.044 63.114 63.200 -0.069 0.000 1.104 34 S HN 1.319 nan 8.310 nan 0.000 0.623 35 G N 1.330 109.815 108.800 -0.525 0.000 2.203 35 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 35 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 35 G C 0.352 175.117 174.900 -0.226 0.000 1.012 35 G CA 0.286 44.966 45.100 -0.701 0.000 0.749 35 G HN 0.965 nan 8.290 nan 0.000 0.512 36 Y N -2.131 118.121 120.300 -0.080 0.000 4.490 36 Y HA -0.236 4.314 4.550 0.000 0.000 0.233 36 Y C 0.872 176.759 175.900 -0.022 0.000 1.101 36 Y CA 0.344 58.444 58.100 -0.001 0.000 2.010 36 Y CB -1.281 37.256 38.460 0.129 0.000 1.622 36 Y HN 0.515 nan 8.280 nan 0.000 0.675 37 D N 1.339 121.791 120.400 0.087 0.000 2.380 37 D HA 0.169 4.809 4.640 0.000 0.000 0.230 37 D C 1.151 177.476 176.300 0.041 0.000 1.154 37 D CA 0.533 54.565 54.000 0.054 0.000 0.859 37 D CB 1.108 41.918 40.800 0.018 0.000 1.045 37 D HN 0.259 nan 8.370 nan 0.000 0.495 38 T N 0.789 115.371 114.554 0.047 0.000 3.051 38 T HA -0.136 4.214 4.350 0.000 0.000 0.269 38 T C 1.109 175.859 174.700 0.082 0.000 1.127 38 T CA 0.980 63.111 62.100 0.052 0.000 1.107 38 T CB -0.041 68.856 68.868 0.048 0.000 0.898 38 T HN 0.445 nan 8.240 nan 0.000 0.517 39 Q N 0.389 120.230 119.800 0.069 0.000 2.179 39 Q HA 0.529 4.869 4.340 0.000 0.000 0.213 39 Q C 0.418 176.453 176.000 0.057 0.000 0.833 39 Q CA -0.485 55.364 55.803 0.077 0.000 0.990 39 Q CB 0.739 29.512 28.738 0.059 0.000 1.132 39 Q HN 0.647 nan 8.270 nan 0.000 0.493 40 A N 1.568 124.416 122.820 0.045 0.000 2.520 40 A HA 0.324 4.644 4.320 0.000 0.000 0.245 40 A C -0.308 177.277 177.584 0.001 0.000 1.072 40 A CA 0.283 52.329 52.037 0.015 0.000 0.761 40 A CB 0.052 19.054 19.000 0.005 0.000 1.004 40 A HN 0.474 nan 8.150 nan 0.000 0.499 41 I N 2.883 123.421 120.570 -0.054 0.000 2.548 41 I HA 0.494 4.664 4.170 0.000 0.000 0.287 41 I C -1.428 174.605 176.117 -0.138 0.000 1.103 41 I CA -0.537 60.665 61.300 -0.164 0.000 1.049 41 I CB 1.945 39.828 38.000 -0.195 0.000 1.232 41 I HN 0.321 nan 8.210 nan 0.000 0.429 42 V N 7.347 127.171 119.914 -0.150 0.000 2.376 42 V HA 0.386 4.506 4.120 0.000 0.000 0.287 42 V C -0.303 175.733 176.094 -0.098 0.000 1.015 42 V CA -0.418 61.829 62.300 -0.088 0.000 0.834 42 V CB 1.465 33.263 31.823 -0.042 0.000 1.001 42 V HN 0.736 nan 8.190 nan 0.000 0.428 43 Q N 4.336 124.088 119.800 -0.079 0.000 2.290 43 Q HA 0.502 4.842 4.340 0.000 0.000 0.259 43 Q C -0.528 175.457 176.000 -0.024 0.000 0.941 43 Q CA -0.240 55.529 55.803 -0.056 0.000 0.912 43 Q CB 1.396 30.103 28.738 -0.051 0.000 1.244 43 Q HN 0.872 nan 8.270 nan 0.000 0.441 44 N N 1.503 120.199 118.700 -0.008 0.000 2.906 44 N HA 0.202 4.942 4.740 0.000 0.000 0.327 44 N C 0.377 175.890 175.510 0.005 0.000 1.344 44 N CA -0.797 52.252 53.050 -0.000 0.000 0.823 44 N CB 0.614 39.105 38.487 0.006 0.000 1.351 44 N HN 0.575 nan 8.380 nan 0.000 0.604 45 N N 0.175 118.878 118.700 0.006 0.000 2.043 45 N HA -0.169 4.571 4.740 0.000 0.000 0.193 45 N C -0.155 175.361 175.510 0.012 0.000 1.037 45 N CA 1.459 54.513 53.050 0.007 0.000 0.851 45 N CB 0.077 38.566 38.487 0.005 0.000 1.027 45 N HN 0.476 nan 8.380 nan 0.000 0.422 46 D N -0.865 119.544 120.400 0.016 0.000 2.417 46 D HA 0.068 4.708 4.640 0.000 0.000 0.207 46 D C 0.095 176.416 176.300 0.036 0.000 1.075 46 D CA 0.194 54.206 54.000 0.021 0.000 0.851 46 D CB 0.842 41.651 40.800 0.017 0.000 0.976 46 D HN 0.282 nan 8.370 nan 0.000 0.505 47 S N -0.892 114.833 115.700 0.042 0.000 2.625 47 S HA 0.625 5.095 4.470 0.000 0.000 0.271 47 S C -0.707 173.933 174.600 0.065 0.000 1.161 47 S CA -0.622 57.620 58.200 0.071 0.000 0.820 47 S CB 2.710 65.958 63.200 0.079 0.000 1.137 47 S HN -0.152 nan 8.310 nan 0.000 0.470 48 T N 1.106 115.723 114.554 0.106 0.000 2.903 48 T HA 0.607 4.957 4.350 0.000 0.000 0.299 48 T C -1.540 173.214 174.700 0.091 0.000 1.093 48 T CA -0.780 61.334 62.100 0.025 0.000 1.002 48 T CB 1.739 70.575 68.868 -0.052 0.000 1.127 48 T HN 0.701 nan 8.240 nan 0.000 0.488 49 E N 0.939 121.121 120.200 -0.030 0.000 2.222 49 E HA 0.492 4.842 4.350 0.000 0.000 0.267 49 E C -1.419 175.183 176.600 0.002 0.000 0.884 49 E CA -0.772 55.702 56.400 0.123 0.000 0.764 49 E CB 2.158 31.930 29.700 0.120 0.000 1.169 49 E HN 0.563 nan 8.360 nan 0.000 0.413 50 Y N 0.407 120.825 120.300 0.196 0.000 2.446 50 Y HA 0.513 5.063 4.550 0.000 0.000 0.345 50 Y C 0.936 176.954 175.900 0.196 0.000 0.984 50 Y CA -0.248 57.983 58.100 0.217 0.000 1.058 50 Y CB 2.216 40.878 38.460 0.338 0.000 1.220 50 Y HN 0.842 nan 8.280 nan 0.000 0.455 51 G N 1.362 110.350 108.800 0.313 0.000 2.697 51 G HA2 -0.330 3.630 3.960 0.000 0.000 0.240 51 G HA3 -0.330 3.630 3.960 0.000 0.000 0.240 51 G C 0.423 175.387 174.900 0.107 0.000 1.346 51 G CA 0.099 45.328 45.100 0.215 0.000 0.887 51 G HN 0.793 nan 8.290 nan 0.000 0.569 52 L N -0.990 120.243 121.223 0.016 0.000 2.051 52 L HA 0.053 4.393 4.340 0.000 0.000 0.214 52 L C 2.467 179.172 176.870 -0.276 0.000 1.076 52 L CA 3.005 57.730 54.840 -0.193 0.000 0.758 52 L CB -0.472 41.333 42.059 -0.424 0.000 0.890 52 L HN 0.525 nan 8.230 nan 0.000 0.433 53 F N -1.305 118.651 119.950 0.009 0.000 2.727 53 F HA 0.171 4.698 4.527 0.000 0.000 0.302 53 F C 0.851 176.829 175.800 0.298 0.000 1.097 53 F CA -0.349 57.714 58.000 0.104 0.000 1.330 53 F CB -0.114 38.877 39.000 -0.016 0.000 1.084 53 F HN -0.008 nan 8.300 nan 0.000 0.578 54 Q N 1.099 121.092 119.800 0.320 0.000 2.453 54 Q HA -0.204 4.136 4.340 0.000 0.000 0.330 54 Q C -0.320 175.861 176.000 0.302 0.000 1.417 54 Q CA 0.588 56.559 55.803 0.280 0.000 0.902 54 Q CB -1.957 26.923 28.738 0.237 0.000 1.154 54 Q HN 0.483 nan 8.270 nan 0.000 0.395 55 I N 1.863 122.590 120.570 0.261 0.000 2.471 55 I HA -0.005 4.165 4.170 0.000 0.000 0.286 55 I C 1.107 177.473 176.117 0.415 0.000 1.079 55 I CA -0.275 61.154 61.300 0.216 0.000 1.398 55 I CB 0.564 38.512 38.000 -0.086 0.000 1.403 55 I HN 0.278 nan 8.210 nan 0.000 0.530 56 N N 4.765 123.747 118.700 0.470 0.000 2.495 56 N HA 0.091 4.831 4.740 0.000 0.000 0.280 56 N C 0.305 176.055 175.510 0.401 0.000 1.168 56 N CA -0.763 52.546 53.050 0.431 0.000 0.978 56 N CB 0.466 39.141 38.487 0.314 0.000 1.191 56 N HN 0.541 nan 8.380 nan 0.000 0.497 57 N N 0.494 119.395 118.700 0.335 0.000 2.449 57 N HA -0.030 4.710 4.740 0.000 0.000 0.191 57 N C 0.333 175.916 175.510 0.121 0.000 1.161 57 N CA 0.331 53.517 53.050 0.226 0.000 0.863 57 N CB 0.120 38.761 38.487 0.256 0.000 0.980 57 N HN 0.462 nan 8.380 nan 0.000 0.458 58 K N 0.446 120.903 120.400 0.095 0.000 2.098 58 K HA 0.232 4.552 4.320 0.000 0.000 0.203 58 K C 1.431 177.972 176.600 -0.098 0.000 1.051 58 K CA 0.697 56.991 56.287 0.012 0.000 0.957 58 K CB 0.293 32.803 32.500 0.016 0.000 0.738 58 K HN 0.299 nan 8.250 nan 0.000 0.447 59 I N -2.640 117.795 120.570 -0.225 0.000 3.812 59 I HA -0.005 4.165 4.170 0.000 0.000 0.292 59 I C 1.401 177.152 176.117 -0.609 0.000 1.206 59 I CA 0.026 60.980 61.300 -0.575 0.000 1.370 59 I CB 0.153 37.497 38.000 -1.093 0.000 1.328 59 I HN 0.040 nan 8.210 nan 0.000 0.453 60 W N 1.250 122.576 121.300 0.044 0.000 2.704 60 W HA 0.210 4.870 4.660 0.000 0.000 0.266 60 W C 0.976 177.546 176.519 0.086 0.000 1.266 60 W CA -0.219 57.156 57.345 0.051 0.000 1.377 60 W CB -0.050 29.437 29.460 0.045 0.000 1.082 60 W HN 0.161 nan 8.180 nan 0.000 0.608 61 c N -1.420 117.334 118.600 0.256 0.000 3.236 61 c HA 0.663 5.233 4.570 0.000 0.000 0.312 61 c C -0.503 173.603 174.090 0.027 0.000 1.374 61 c CA -1.778 54.622 56.329 0.118 0.000 1.455 61 c CB 1.388 43.950 42.510 0.087 0.000 1.834 61 c HN 0.031 nan 8.230 nan 0.000 0.460 62 K N 0.911 121.288 120.400 -0.038 0.000 2.156 62 K HA 0.576 4.896 4.320 0.000 0.000 0.271 62 K C -1.098 175.470 176.600 -0.053 0.000 0.995 62 K CA 0.017 56.287 56.287 -0.029 0.000 0.890 62 K CB 0.883 33.367 32.500 -0.028 0.000 1.073 62 K HN 0.793 nan 8.250 nan 0.000 0.454 63 D N 1.017 121.416 120.400 -0.002 0.000 2.493 63 D HA 0.185 4.825 4.640 0.000 0.000 0.239 63 D C -0.024 176.293 176.300 0.029 0.000 1.049 63 D CA -0.402 53.616 54.000 0.029 0.000 1.008 63 D CB 1.825 42.686 40.800 0.102 0.000 1.398 63 D HN 0.418 nan 8.370 nan 0.000 0.513 64 D N -0.204 120.221 120.400 0.041 0.000 2.289 64 D HA -0.066 4.574 4.640 0.000 0.000 0.207 64 D C 1.403 177.717 176.300 0.023 0.000 0.966 64 D CA 0.659 54.673 54.000 0.024 0.000 0.868 64 D CB 0.337 41.154 40.800 0.027 0.000 0.943 64 D HN 0.390 nan 8.370 nan 0.000 0.514 65 Q N -0.002 119.827 119.800 0.050 0.000 2.083 65 Q HA -0.013 4.327 4.340 0.000 0.000 0.198 65 Q C -0.062 175.953 176.000 0.025 0.000 0.969 65 Q CA 0.847 56.675 55.803 0.043 0.000 0.838 65 Q CB 0.380 29.162 28.738 0.073 0.000 0.900 65 Q HN 0.004 nan 8.270 nan 0.000 0.436 66 N N 0.796 119.519 118.700 0.038 0.000 2.844 66 N HA 0.172 4.912 4.740 0.000 0.000 0.268 66 N C -2.308 173.219 175.510 0.028 0.000 1.574 66 N CA -1.048 52.018 53.050 0.027 0.000 0.838 66 N CB 1.640 40.157 38.487 0.051 0.000 1.177 66 N HN 0.262 nan 8.380 nan 0.000 0.495 67 P HA -0.089 nan 4.420 nan 0.000 0.222 67 P C 0.474 177.866 177.300 0.153 0.000 1.147 67 P CA 1.119 64.238 63.100 0.032 0.000 0.790 67 P CB 0.342 32.029 31.700 -0.021 0.000 0.780 68 H N -0.589 118.475 119.070 -0.010 0.000 2.567 68 H HA 0.216 4.772 4.556 0.000 0.000 0.294 68 H C 0.683 175.995 175.328 -0.027 0.000 1.050 68 H CA -0.802 55.235 56.048 -0.018 0.000 1.168 68 H CB -0.823 28.929 29.762 -0.016 0.000 1.422 68 H HN 0.087 nan 8.280 nan 0.000 0.562 69 S N 0.262 116.013 115.700 0.086 0.000 2.563 69 S HA -0.020 4.450 4.470 0.000 0.000 0.284 69 S C 1.609 176.196 174.600 -0.022 0.000 1.331 69 S CA 0.147 58.358 58.200 0.018 0.000 1.047 69 S CB 0.707 63.917 63.200 0.017 0.000 0.859 69 S HN 0.496 nan 8.310 nan 0.000 0.514 70 S N 3.113 118.767 115.700 -0.077 0.000 2.469 70 S HA -0.122 4.348 4.470 0.000 0.000 0.238 70 S C 0.961 175.513 174.600 -0.080 0.000 0.998 70 S CA 0.892 59.032 58.200 -0.101 0.000 0.957 70 S CB -0.916 62.183 63.200 -0.168 0.000 0.764 70 S HN 1.069 nan 8.310 nan 0.000 0.514 71 N N 0.816 119.480 118.700 -0.060 0.000 2.699 71 N HA -0.156 4.585 4.740 0.000 0.000 0.256 71 N C 0.355 175.874 175.510 0.015 0.000 0.993 71 N CA 0.547 53.594 53.050 -0.006 0.000 0.759 71 N CB -1.593 36.892 38.487 -0.003 0.000 0.906 71 N HN 0.365 nan 8.380 nan 0.000 0.541 72 I N -0.881 119.693 120.570 0.005 0.000 2.264 72 I HA -0.272 3.898 4.170 0.000 0.000 0.248 72 I C 2.229 178.439 176.117 0.154 0.000 1.111 72 I CA 0.956 62.298 61.300 0.069 0.000 1.382 72 I CB -1.451 36.597 38.000 0.080 0.000 1.060 72 I HN 0.528 nan 8.210 nan 0.000 0.418 73 c N 0.016 118.752 118.600 0.227 0.000 2.522 73 c HA 0.068 4.638 4.570 0.000 0.000 0.271 73 c C 1.415 175.564 174.090 0.098 0.000 1.425 73 c CA -0.199 56.240 56.329 0.185 0.000 1.751 73 c CB -2.261 40.415 42.510 0.276 0.000 1.775 73 c HN 0.648 nan 8.230 nan 0.000 0.557 74 N N 0.500 119.239 118.700 0.066 0.000 2.714 74 N HA -0.210 4.530 4.740 0.000 0.000 0.253 74 N C -0.662 174.838 175.510 -0.015 0.000 1.024 74 N CA 0.271 53.331 53.050 0.017 0.000 0.726 74 N CB -0.683 37.812 38.487 0.012 0.000 0.908 74 N HN 0.695 nan 8.380 nan 0.000 0.542 75 I N 0.252 120.796 120.570 -0.042 0.000 2.918 75 I HA 0.242 4.412 4.170 0.000 0.000 0.301 75 I C -0.335 175.656 176.117 -0.209 0.000 1.312 75 I CA -0.654 60.561 61.300 -0.141 0.000 1.007 75 I CB 2.023 39.900 38.000 -0.205 0.000 1.281 75 I HN 0.193 nan 8.210 nan 0.000 0.440 76 S N 4.399 119.948 115.700 -0.253 0.000 2.523 76 S HA 0.156 4.627 4.470 0.000 0.000 0.275 76 S C 1.071 175.392 174.600 -0.464 0.000 1.281 76 S CA -0.562 57.481 58.200 -0.261 0.000 1.050 76 S CB 1.098 64.190 63.200 -0.179 0.000 0.937 76 S HN 0.819 nan 8.310 nan 0.000 0.492 77 c N 3.115 121.409 118.600 -0.510 0.000 2.391 77 c HA -0.157 4.413 4.570 0.000 0.000 0.276 77 c C 2.333 175.956 174.090 -0.778 0.000 1.217 77 c CA 1.473 57.299 56.329 -0.840 0.000 1.766 77 c CB -1.669 40.021 42.510 -1.368 0.000 2.046 77 c HN 1.055 nan 8.230 nan 0.000 0.475 78 D N 0.792 120.928 120.400 -0.440 0.000 2.351 78 D HA -0.141 4.499 4.640 0.000 0.000 0.216 78 D C 1.694 177.916 176.300 -0.129 0.000 0.968 78 D CA 0.917 54.840 54.000 -0.128 0.000 0.899 78 D CB -0.562 40.235 40.800 -0.005 0.000 0.907 78 D HN 0.338 nan 8.370 nan 0.000 0.514 79 K N -0.129 120.081 120.400 -0.316 0.000 2.362 79 K HA -0.033 4.287 4.320 0.000 0.000 0.200 79 K C 1.291 177.823 176.600 -0.112 0.000 1.046 79 K CA 0.362 56.500 56.287 -0.249 0.000 0.952 79 K CB -0.388 31.897 32.500 -0.359 0.000 0.753 79 K HN 0.414 nan 8.250 nan 0.000 0.466 80 F N 0.248 120.208 119.950 0.017 0.000 2.797 80 F HA 0.069 4.596 4.527 0.000 0.000 0.302 80 F C 1.645 177.520 175.800 0.125 0.000 1.130 80 F CA -0.121 57.927 58.000 0.080 0.000 1.387 80 F CB 0.065 39.133 39.000 0.115 0.000 1.107 80 F HN -0.129 nan 8.300 nan 0.000 0.577 81 L N -0.220 121.157 121.223 0.256 0.000 2.585 81 L HA 0.048 4.388 4.340 0.000 0.000 0.226 81 L C 0.598 177.548 176.870 0.134 0.000 1.113 81 L CA -0.257 54.709 54.840 0.210 0.000 0.876 81 L CB -0.527 41.658 42.059 0.209 0.000 1.072 81 L HN 0.096 nan 8.230 nan 0.000 0.468 82 D N -1.794 118.672 120.400 0.111 0.000 2.511 82 D HA 0.013 4.653 4.640 0.000 0.000 0.276 82 D C 0.561 176.904 176.300 0.072 0.000 1.220 82 D CA -0.490 53.555 54.000 0.075 0.000 1.077 82 D CB 0.472 41.303 40.800 0.052 0.000 1.126 82 D HN -0.217 nan 8.370 nan 0.000 0.583 83 D N -1.356 119.073 120.400 0.050 0.000 2.234 83 D HA -0.071 4.569 4.640 0.000 0.000 0.205 83 D C -0.191 176.131 176.300 0.037 0.000 0.962 83 D CA 0.766 54.790 54.000 0.039 0.000 0.855 83 D CB -0.254 40.562 40.800 0.027 0.000 0.951 83 D HN 0.494 nan 8.370 nan 0.000 0.500 84 D N 0.600 121.024 120.400 0.040 0.000 2.374 84 D HA 0.046 4.686 4.640 0.000 0.000 0.240 84 D C 0.939 177.272 176.300 0.056 0.000 1.229 84 D CA -0.120 53.901 54.000 0.035 0.000 0.895 84 D CB 0.348 41.163 40.800 0.026 0.000 1.046 84 D HN -0.048 nan 8.370 nan 0.000 0.498 85 L N 3.299 124.550 121.223 0.047 0.000 2.737 85 L HA 0.006 4.346 4.340 0.000 0.000 0.246 85 L C 1.724 178.618 176.870 0.039 0.000 1.153 85 L CA 0.103 54.983 54.840 0.066 0.000 0.920 85 L CB -0.619 41.468 42.059 0.047 0.000 1.090 85 L HN 0.458 nan 8.230 nan 0.000 0.430 86 T N -0.190 114.381 114.554 0.029 0.000 2.777 86 T HA -0.144 4.206 4.350 0.000 0.000 0.266 86 T C 1.267 175.974 174.700 0.011 0.000 1.040 86 T CA 1.853 63.954 62.100 0.001 0.000 1.141 86 T CB -0.122 68.745 68.868 -0.001 0.000 0.868 86 T HN 0.517 nan 8.240 nan 0.000 0.444 87 D N 1.361 121.807 120.400 0.077 0.000 2.149 87 D HA -0.045 4.595 4.640 0.000 0.000 0.201 87 D C 1.652 178.090 176.300 0.229 0.000 0.972 87 D CA 0.785 54.872 54.000 0.145 0.000 0.835 87 D CB -0.360 40.537 40.800 0.161 0.000 0.966 87 D HN 0.342 nan 8.370 nan 0.000 0.476 88 D N 0.621 121.143 120.400 0.203 0.000 2.106 88 D HA -0.149 4.491 4.640 0.000 0.000 0.191 88 D C 1.915 177.993 176.300 -0.370 0.000 0.997 88 D CA 0.819 54.757 54.000 -0.104 0.000 0.834 88 D CB -0.244 40.600 40.800 0.074 0.000 0.956 88 D HN 0.213 nan 8.370 nan 0.000 0.448 89 I N 0.543 120.941 120.570 -0.286 0.000 2.286 89 I HA -0.227 3.943 4.170 0.000 0.000 0.248 89 I C 2.369 178.252 176.117 -0.389 0.000 1.115 89 I CA 0.728 61.768 61.300 -0.433 0.000 1.392 89 I CB -0.255 37.568 38.000 -0.295 0.000 1.065 89 I HN 0.119 nan 8.210 nan 0.000 0.418 90 M N 0.136 119.599 119.600 -0.229 0.000 2.108 90 M HA -0.276 4.204 4.480 0.000 0.000 0.261 90 M C 2.498 178.677 176.300 -0.201 0.000 1.066 90 M CA 2.032 57.221 55.300 -0.184 0.000 1.107 90 M CB -1.121 31.434 32.600 -0.076 0.000 1.356 90 M HN 0.432 nan 8.290 nan 0.000 0.406 91 c N 0.302 118.793 118.600 -0.182 0.000 2.457 91 c HA -0.027 4.543 4.570 0.000 0.000 0.278 91 c C 2.757 176.608 174.090 -0.397 0.000 1.309 91 c CA 0.892 57.106 56.329 -0.193 0.000 1.735 91 c CB -1.008 41.454 42.510 -0.079 0.000 1.992 91 c HN 0.485 nan 8.230 nan 0.000 0.493 92 V N 1.185 120.762 119.914 -0.561 0.000 2.469 92 V HA -0.217 3.903 4.120 0.000 0.000 0.251 92 V C 2.532 178.379 176.094 -0.411 0.000 1.064 92 V CA 2.069 64.004 62.300 -0.609 0.000 1.066 92 V CB -0.661 30.487 31.823 -1.125 0.000 0.667 92 V HN 0.574 nan 8.190 nan 0.000 0.461 93 K N -0.327 119.795 120.400 -0.463 0.000 2.097 93 K HA -0.138 4.182 4.320 0.000 0.000 0.205 93 K C 2.288 178.774 176.600 -0.191 0.000 1.050 93 K CA 1.006 56.996 56.287 -0.496 0.000 0.938 93 K CB -0.162 31.872 32.500 -0.777 0.000 0.718 93 K HN 0.355 nan 8.250 nan 0.000 0.442 94 K N 0.821 121.113 120.400 -0.180 0.000 2.057 94 K HA -0.077 4.243 4.320 0.000 0.000 0.206 94 K C 2.116 178.655 176.600 -0.102 0.000 1.050 94 K CA 1.084 57.335 56.287 -0.061 0.000 0.935 94 K CB -0.154 32.345 32.500 -0.002 0.000 0.715 94 K HN 0.174 nan 8.250 nan 0.000 0.439 95 I N 1.217 121.557 120.570 -0.383 0.000 2.252 95 I HA -0.268 3.902 4.170 0.000 0.000 0.245 95 I C 2.310 178.313 176.117 -0.189 0.000 1.102 95 I CA 0.960 61.876 61.300 -0.640 0.000 1.385 95 I CB -0.226 37.116 38.000 -1.096 0.000 1.064 95 I HN 0.078 nan 8.210 nan 0.000 0.414 96 L N 0.208 121.427 121.223 -0.006 0.000 2.046 96 L HA -0.229 4.111 4.340 0.000 0.000 0.208 96 L C 2.142 179.095 176.870 0.139 0.000 1.077 96 L CA 1.271 56.204 54.840 0.156 0.000 0.747 96 L CB -0.675 41.562 42.059 0.297 0.000 0.896 96 L HN 0.270 nan 8.230 nan 0.000 0.432 97 D N 0.001 120.490 120.400 0.148 0.000 2.117 97 D HA -0.147 4.493 4.640 0.000 0.000 0.197 97 D C 2.228 178.585 176.300 0.096 0.000 0.987 97 D CA 1.116 55.196 54.000 0.133 0.000 0.829 97 D CB 0.049 40.935 40.800 0.143 0.000 0.961 97 D HN 0.222 nan 8.370 nan 0.000 0.460 98 K N -0.003 120.459 120.400 0.103 0.000 2.098 98 K HA 0.066 4.386 4.320 0.000 0.000 0.203 98 K C 1.925 178.595 176.600 0.118 0.000 1.051 98 K CA 0.548 56.912 56.287 0.128 0.000 0.957 98 K CB 0.420 33.059 32.500 0.231 0.000 0.738 98 K HN 0.118 nan 8.250 nan 0.000 0.447 99 V N -0.988 118.986 119.914 0.099 0.000 3.473 99 V HA 0.248 4.368 4.120 0.000 0.000 0.253 99 V C 0.722 176.887 176.094 0.118 0.000 1.340 99 V CA 0.280 62.651 62.300 0.118 0.000 1.103 99 V CB 0.526 32.447 31.823 0.163 0.000 0.881 99 V HN 0.480 nan 8.190 nan 0.000 0.451 100 G N 0.502 109.367 108.800 0.108 0.000 2.612 100 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 100 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 100 G C 0.026 175.045 174.900 0.198 0.000 1.274 100 G CA -0.112 45.061 45.100 0.122 0.000 0.849 100 G HN 0.108 nan 8.290 nan 0.000 0.595 101 I N 0.448 121.074 120.570 0.094 0.000 2.361 101 I HA -0.038 4.132 4.170 0.000 0.000 0.251 101 I C 1.928 178.129 176.117 0.139 0.000 1.133 101 I CA 1.690 62.995 61.300 0.007 0.000 1.413 101 I CB -0.197 37.489 38.000 -0.524 0.000 1.073 101 I HN 0.484 nan 8.210 nan 0.000 0.424 102 N N -0.585 118.186 118.700 0.119 0.000 2.501 102 N HA -0.141 4.599 4.740 0.000 0.000 0.195 102 N C 1.331 176.944 175.510 0.172 0.000 1.213 102 N CA 0.287 53.437 53.050 0.168 0.000 0.864 102 N CB -0.405 38.158 38.487 0.127 0.000 0.999 102 N HN 0.537 nan 8.380 nan 0.000 0.454 103 Y N -0.092 120.254 120.300 0.077 0.000 2.293 103 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 103 Y C 0.372 176.165 175.900 -0.177 0.000 1.137 103 Y CA 0.740 58.772 58.100 -0.114 0.000 1.202 103 Y CB 0.126 38.393 38.460 -0.323 0.000 0.990 103 Y HN 0.027 nan 8.280 nan 0.000 0.537 104 W N 2.401 123.740 121.300 0.066 0.000 2.357 104 W HA 0.191 4.851 4.660 0.000 0.000 0.317 104 W C 0.476 176.996 176.519 0.002 0.000 1.101 104 W CA -0.654 56.703 57.345 0.020 0.000 1.380 104 W CB 0.793 30.324 29.460 0.119 0.000 1.266 104 W HN 0.152 nan 8.180 nan 0.000 0.419 105 L N 3.396 124.672 121.223 0.088 0.000 2.127 105 L HA -0.246 4.094 4.340 0.000 0.000 0.211 105 L C 2.509 179.421 176.870 0.069 0.000 1.089 105 L CA 1.488 56.361 54.840 0.054 0.000 0.757 105 L CB -0.723 41.329 42.059 -0.012 0.000 0.899 105 L HN 0.470 nan 8.230 nan 0.000 0.434 106 A N -0.964 121.913 122.820 0.096 0.000 1.972 106 A HA -0.271 4.049 4.320 0.000 0.000 0.219 106 A C 2.259 179.822 177.584 -0.034 0.000 1.169 106 A CA 1.604 53.646 52.037 0.009 0.000 0.635 106 A CB -0.862 18.159 19.000 0.036 0.000 0.810 106 A HN 0.540 nan 8.150 nan 0.000 0.446 107 H N 0.009 119.065 119.070 -0.023 0.000 2.267 107 H HA -0.145 4.411 4.556 0.000 0.000 0.297 107 H C 2.108 177.382 175.328 -0.091 0.000 1.080 107 H CA 2.190 58.180 56.048 -0.096 0.000 1.278 107 H CB -0.222 29.480 29.762 -0.101 0.000 1.365 107 H HN 0.491 nan 8.280 nan 0.000 0.489 108 K N 0.070 120.436 120.400 -0.057 0.000 2.001 108 K HA -0.157 4.163 4.320 0.000 0.000 0.214 108 K C 2.414 178.919 176.600 -0.158 0.000 1.050 108 K CA 1.632 57.861 56.287 -0.096 0.000 0.934 108 K CB -0.235 32.284 32.500 0.032 0.000 0.718 108 K HN 0.331 nan 8.250 nan 0.000 0.443 109 A N 0.252 123.007 122.820 -0.108 0.000 1.930 109 A HA -0.059 4.261 4.320 0.000 0.000 0.217 109 A C 1.861 179.364 177.584 -0.135 0.000 1.175 109 A CA 1.323 53.299 52.037 -0.101 0.000 0.627 109 A CB -0.201 18.757 19.000 -0.070 0.000 0.815 109 A HN 0.319 nan 8.150 nan 0.000 0.443 110 L N -2.614 118.488 121.223 -0.201 0.000 2.749 110 L HA 0.157 4.497 4.340 0.000 0.000 0.242 110 L C 0.518 177.261 176.870 -0.212 0.000 1.103 110 L CA -0.105 54.604 54.840 -0.219 0.000 0.906 110 L CB 0.620 42.437 42.059 -0.403 0.000 1.228 110 L HN 0.284 nan 8.230 nan 0.000 0.517 111 c N -1.082 117.331 118.600 -0.311 0.000 2.741 111 c HA 0.294 4.864 4.570 0.000 0.000 0.267 111 c C 1.948 175.784 174.090 -0.422 0.000 1.549 111 c CA -0.238 55.897 56.329 -0.322 0.000 1.772 111 c CB -0.400 41.915 42.510 -0.326 0.000 2.962 111 c HN 0.292 nan 8.230 nan 0.000 0.514 112 S N 1.098 116.575 115.700 -0.371 0.000 2.497 112 S HA 0.119 4.589 4.470 0.000 0.000 0.221 112 S C 0.560 175.094 174.600 -0.111 0.000 1.037 112 S CA 0.410 58.425 58.200 -0.309 0.000 0.920 112 S CB 0.341 63.367 63.200 -0.291 0.000 0.800 112 S HN 0.852 nan 8.310 nan 0.000 0.505 113 E N -0.241 119.923 120.200 -0.060 0.000 2.456 113 E HA 0.512 4.862 4.350 0.000 0.000 0.278 113 E C -1.008 175.620 176.600 0.047 0.000 1.034 113 E CA -1.088 55.313 56.400 0.002 0.000 0.846 113 E CB 0.699 30.396 29.700 -0.004 0.000 1.460 113 E HN -0.122 nan 8.360 nan 0.000 0.463 114 K N 0.630 121.066 120.400 0.060 0.000 3.239 114 K HA -0.167 4.153 4.320 0.000 0.000 0.270 114 K C -0.396 176.292 176.600 0.147 0.000 1.049 114 K CA 0.198 56.530 56.287 0.076 0.000 0.769 114 K CB -1.390 31.148 32.500 0.062 0.000 1.305 114 K HN 0.583 nan 8.250 nan 0.000 0.469 115 L N -0.254 121.071 121.223 0.171 0.000 2.700 115 L HA 0.074 4.414 4.340 0.000 0.000 0.234 115 L C 1.455 178.456 176.870 0.219 0.000 1.156 115 L CA -0.591 54.440 54.840 0.317 0.000 0.946 115 L CB 0.113 42.340 42.059 0.280 0.000 1.216 115 L HN 0.177 nan 8.230 nan 0.000 0.493 116 D N 1.513 121.965 120.400 0.086 0.000 2.133 116 D HA -0.266 4.374 4.640 0.000 0.000 0.195 116 D C 2.146 178.414 176.300 -0.053 0.000 0.997 116 D CA 1.667 55.680 54.000 0.021 0.000 0.840 116 D CB 0.035 40.827 40.800 -0.014 0.000 0.947 116 D HN 0.567 nan 8.370 nan 0.000 0.452 117 Q N -0.757 118.921 119.800 -0.204 0.000 2.500 117 Q HA -0.135 4.205 4.340 0.000 0.000 0.213 117 Q C 0.850 176.531 176.000 -0.533 0.000 0.974 117 Q CA 0.792 56.323 55.803 -0.452 0.000 0.918 117 Q CB -0.469 27.851 28.738 -0.698 0.000 0.980 117 Q HN 0.415 nan 8.270 nan 0.000 0.505 118 W N 1.261 122.597 121.300 0.060 0.000 3.102 118 W HA 0.410 5.070 4.660 0.000 0.000 0.401 118 W C -0.425 176.207 176.519 0.188 0.000 1.070 118 W CA -0.852 56.566 57.345 0.122 0.000 1.921 118 W CB 0.577 30.126 29.460 0.148 0.000 1.118 118 W HN -0.060 nan 8.180 nan 0.000 0.647 119 L N 0.357 121.722 121.223 0.236 0.000 2.375 119 L HA 0.539 4.879 4.340 0.000 0.000 0.268 119 L C -0.048 176.738 176.870 -0.141 0.000 1.058 119 L CA -0.758 54.169 54.840 0.146 0.000 0.803 119 L CB 1.049 43.160 42.059 0.086 0.000 1.212 119 L HN -0.258 nan 8.230 nan 0.000 0.451 120 c N 1.083 119.353 118.600 -0.549 0.000 2.407 120 c HA 0.395 4.965 4.570 0.000 0.000 0.328 120 c C 0.945 174.751 174.090 -0.472 0.000 1.137 120 c CA -0.750 55.177 56.329 -0.671 0.000 1.390 120 c CB 0.838 42.615 42.510 -1.222 0.000 1.989 120 c HN 0.948 nan 8.230 nan 0.000 0.432 121 E N 1.514 121.569 120.200 -0.242 0.000 2.705 121 E HA 0.398 4.748 4.350 0.000 0.000 0.272 121 E C 0.796 177.322 176.600 -0.124 0.000 1.528 121 E CA 0.551 56.864 56.400 -0.144 0.000 1.750 121 E CB -0.273 29.373 29.700 -0.089 0.000 1.439 121 E HN 0.890 nan 8.360 nan 0.000 0.449 122 K N 0.000 120.303 120.400 -0.162 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 122 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543