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_C 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 0.000 176.629 176.600 0.049 0.000 1.382 1 E CA 0.000 56.424 56.400 0.039 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 Q N 4.062 123.895 119.800 0.054 0.000 2.389 2 Q HA 0.232 4.572 4.340 0.000 0.000 0.244 2 Q C -0.436 175.608 176.000 0.074 0.000 1.056 2 Q CA -0.240 55.611 55.803 0.081 0.000 0.908 2 Q CB 0.526 29.312 28.738 0.080 0.000 1.273 2 Q HN 0.408 nan 8.270 nan 0.000 0.471 3 L N 1.759 123.029 121.223 0.077 0.000 2.454 3 L HA 0.361 4.701 4.340 0.000 0.000 0.256 3 L C 1.034 177.877 176.870 -0.044 0.000 1.136 3 L CA -0.041 54.796 54.840 -0.005 0.000 0.804 3 L CB 0.717 42.735 42.059 -0.069 0.000 1.181 3 L HN 0.506 nan 8.230 nan 0.000 0.469 4 T N -3.226 111.247 114.554 -0.136 0.000 2.952 4 T HA 0.321 4.672 4.350 0.000 0.000 0.286 4 T C 0.886 175.351 174.700 -0.391 0.000 1.024 4 T CA -0.818 61.191 62.100 -0.151 0.000 1.029 4 T CB 1.312 70.147 68.868 -0.055 0.000 1.094 4 T HN 0.565 nan 8.240 nan 0.000 0.515 5 K N -0.182 120.047 120.400 -0.286 0.000 2.015 5 K HA -0.180 4.140 4.320 0.000 0.000 0.216 5 K C 2.044 178.575 176.600 -0.115 0.000 1.052 5 K CA 2.094 58.246 56.287 -0.224 0.000 0.937 5 K CB -0.655 31.893 32.500 0.081 0.000 0.719 5 K HN 0.754 nan 8.250 nan 0.000 0.446 6 c N 0.663 119.233 118.600 -0.050 0.000 2.432 6 c HA -0.037 4.533 4.570 0.000 0.000 0.280 6 c C 2.470 176.603 174.090 0.071 0.000 1.353 6 c CA 0.728 57.074 56.329 0.030 0.000 1.766 6 c CB -0.736 41.781 42.510 0.011 0.000 1.924 6 c HN 0.629 nan 8.230 nan 0.000 0.509 7 E N 0.851 121.036 120.200 -0.026 0.000 2.208 7 E HA -0.135 4.215 4.350 0.000 0.000 0.193 7 E C 2.075 178.651 176.600 -0.040 0.000 0.988 7 E CA 1.368 57.751 56.400 -0.028 0.000 0.828 7 E CB 0.145 29.811 29.700 -0.057 0.000 0.763 7 E HN 0.601 nan 8.360 nan 0.000 0.478 8 V N -1.150 118.706 119.914 -0.097 0.000 2.719 8 V HA -0.078 4.042 4.120 0.000 0.000 0.252 8 V C 2.014 178.133 176.094 0.042 0.000 1.065 8 V CA 1.052 63.303 62.300 -0.082 0.000 1.086 8 V CB -0.716 30.993 31.823 -0.190 0.000 0.700 8 V HN 0.233 nan 8.190 nan 0.000 0.467 9 F N 1.773 121.693 119.950 -0.049 0.000 2.269 9 F HA 0.019 4.546 4.527 0.000 0.000 0.301 9 F C 2.395 178.197 175.800 0.004 0.000 1.082 9 F CA 1.715 59.722 58.000 0.011 0.000 1.360 9 F CB -0.183 38.834 39.000 0.028 0.000 1.041 9 F HN 0.052 nan 8.300 nan 0.000 0.512 10 R N 0.101 120.585 120.500 -0.025 0.000 2.066 10 R HA -0.033 4.307 4.340 0.000 0.000 0.224 10 R C 2.043 178.275 176.300 -0.113 0.000 1.122 10 R CA 1.420 57.456 56.100 -0.105 0.000 0.974 10 R CB -0.449 29.840 30.300 -0.018 0.000 0.871 10 R HN 0.334 nan 8.270 nan 0.000 0.435 11 E N 0.776 120.933 120.200 -0.071 0.000 2.338 11 E HA -0.085 4.265 4.350 0.000 0.000 0.197 11 E C 1.051 177.602 176.600 -0.082 0.000 1.007 11 E CA 0.628 56.988 56.400 -0.066 0.000 0.849 11 E CB 0.160 29.832 29.700 -0.047 0.000 0.774 11 E HN 0.311 nan 8.360 nan 0.000 0.506 12 L N 0.748 121.912 121.223 -0.099 0.000 2.791 12 L HA 0.155 4.495 4.340 0.000 0.000 0.239 12 L C 1.551 178.331 176.870 -0.150 0.000 1.203 12 L CA -0.088 54.680 54.840 -0.120 0.000 1.002 12 L CB 0.033 42.039 42.059 -0.088 0.000 1.295 12 L HN -0.006 nan 8.230 nan 0.000 0.504 13 K N 0.344 120.647 120.400 -0.162 0.000 2.032 13 K HA -0.164 4.156 4.320 0.000 0.000 0.209 13 K C 1.179 177.718 176.600 -0.103 0.000 1.048 13 K CA 1.404 57.595 56.287 -0.161 0.000 0.927 13 K CB 0.014 32.420 32.500 -0.157 0.000 0.712 13 K HN 0.325 nan 8.250 nan 0.000 0.441 14 D N 0.913 121.251 120.400 -0.103 0.000 2.315 14 D HA -0.155 4.486 4.640 0.000 0.000 0.211 14 D C 1.573 177.822 176.300 -0.085 0.000 0.977 14 D CA 0.995 54.943 54.000 -0.086 0.000 0.894 14 D CB 0.051 40.786 40.800 -0.108 0.000 0.910 14 D HN 0.244 nan 8.370 nan 0.000 0.490 15 L N 0.084 121.235 121.223 -0.120 0.000 2.529 15 L HA 0.041 4.381 4.340 0.000 0.000 0.223 15 L C 1.182 178.129 176.870 0.129 0.000 1.113 15 L CA -0.113 54.675 54.840 -0.087 0.000 0.861 15 L CB 0.067 41.895 42.059 -0.384 0.000 1.012 15 L HN -0.211 nan 8.230 nan 0.000 0.461 16 K N 1.062 121.509 120.400 0.078 0.000 2.405 16 K HA 0.053 4.373 4.320 0.000 0.000 0.276 16 K C 1.159 177.835 176.600 0.128 0.000 1.099 16 K CA 0.936 57.286 56.287 0.106 0.000 1.120 16 K CB -0.008 32.507 32.500 0.025 0.000 0.877 16 K HN 0.277 nan 8.250 nan 0.000 0.472 17 G N 3.721 112.612 108.800 0.152 0.000 2.383 17 G HA2 -0.362 3.598 3.960 0.000 0.000 0.229 17 G HA3 -0.362 3.598 3.960 0.000 0.000 0.229 17 G C 0.036 175.013 174.900 0.128 0.000 1.089 17 G CA 0.194 45.361 45.100 0.112 0.000 0.640 17 G HN 0.736 nan 8.290 nan 0.000 0.510 18 Y N 2.038 122.374 120.300 0.061 0.000 2.987 18 Y HA 0.224 4.774 4.550 0.000 0.000 0.339 18 Y C 1.769 177.705 175.900 0.060 0.000 1.272 18 Y CA 2.165 60.295 58.100 0.049 0.000 1.562 18 Y CB 0.349 38.831 38.460 0.036 0.000 1.253 18 Y HN 1.653 nan 8.280 nan 0.000 0.604 19 G N 3.032 111.731 108.800 -0.168 0.000 2.200 19 G HA2 -0.187 3.773 3.960 0.000 0.000 0.267 19 G HA3 -0.187 3.773 3.960 0.000 0.000 0.267 19 G C 0.907 175.807 174.900 0.000 0.000 0.993 19 G CA 0.867 45.959 45.100 -0.014 0.000 0.701 19 G HN 2.182 nan 8.290 nan 0.000 0.524 20 G N -2.617 106.178 108.800 -0.007 0.000 2.149 20 G HA2 0.137 4.097 3.960 0.000 0.000 0.235 20 G HA3 0.137 4.097 3.960 0.000 0.000 0.235 20 G C 0.587 175.487 174.900 0.000 0.000 1.018 20 G CA 1.049 46.147 45.100 -0.003 0.000 0.728 20 G HN 2.314 nan 8.290 nan 0.000 0.508 21 V N -1.713 118.212 119.914 0.018 0.000 2.628 21 V HA 0.958 5.078 4.120 0.000 0.000 0.306 21 V C 0.289 176.405 176.094 0.037 0.000 1.045 21 V CA -0.154 62.111 62.300 -0.059 0.000 0.905 21 V CB 1.812 33.467 31.823 -0.281 0.000 0.997 21 V HN 1.292 nan 8.190 nan 0.000 0.436 22 S N 4.014 119.726 115.700 0.021 0.000 2.608 22 S HA 0.593 5.063 4.470 0.000 0.000 0.291 22 S C 0.903 175.612 174.600 0.182 0.000 1.146 22 S CA -0.877 57.391 58.200 0.113 0.000 1.043 22 S CB 1.626 64.888 63.200 0.103 0.000 1.037 22 S HN 0.784 nan 8.310 nan 0.000 0.520 23 L N 0.841 122.228 121.223 0.274 0.000 2.021 23 L HA -0.078 4.262 4.340 0.000 0.000 0.215 23 L C -0.712 176.393 176.870 0.391 0.000 1.074 23 L CA 1.669 56.737 54.840 0.380 0.000 0.760 23 L CB -1.901 40.377 42.059 0.365 0.000 0.889 23 L HN 0.518 nan 8.230 nan 0.000 0.433 24 P HA -0.199 nan 4.420 nan 0.000 0.217 24 P C 1.272 178.656 177.300 0.139 0.000 1.148 24 P CA 1.416 64.666 63.100 0.249 0.000 0.828 24 P CB 0.057 31.875 31.700 0.198 0.000 0.783 25 E N -2.231 118.009 120.200 0.068 0.000 2.107 25 E HA -0.153 4.197 4.350 0.000 0.000 0.191 25 E C 1.903 178.431 176.600 -0.119 0.000 0.982 25 E CA 0.872 57.235 56.400 -0.062 0.000 0.809 25 E CB -0.429 29.209 29.700 -0.102 0.000 0.756 25 E HN 0.359 nan 8.360 nan 0.000 0.459 26 W N 0.218 121.526 121.300 0.014 0.000 2.381 26 W HA -0.161 4.499 4.660 0.000 0.000 0.301 26 W C 2.207 178.710 176.519 -0.026 0.000 1.205 26 W CA 0.274 57.604 57.345 -0.025 0.000 1.285 26 W CB -0.125 29.341 29.460 0.010 0.000 1.133 26 W HN -0.087 nan 8.180 nan 0.000 0.521 27 V N -0.282 119.796 119.914 0.274 0.000 2.287 27 V HA -0.396 3.724 4.120 0.000 0.000 0.248 27 V C 2.173 178.188 176.094 -0.132 0.000 1.053 27 V CA 1.819 64.246 62.300 0.211 0.000 1.027 27 V CB -1.348 30.654 31.823 0.298 0.000 0.646 27 V HN 0.453 nan 8.190 nan 0.000 0.447 28 c N 0.017 118.255 118.600 -0.603 0.000 2.436 28 c HA -0.196 4.374 4.570 0.000 0.000 0.277 28 c C 3.058 176.880 174.090 -0.446 0.000 1.241 28 c CA 2.117 57.630 56.329 -1.360 0.000 1.721 28 c CB -1.217 40.527 42.510 -1.276 0.000 2.043 28 c HN 0.660 nan 8.230 nan 0.000 0.472 29 T N 0.694 115.140 114.554 -0.179 0.000 2.684 29 T HA -0.189 4.161 4.350 0.000 0.000 0.267 29 T C 1.808 176.534 174.700 0.045 0.000 1.036 29 T CA 2.629 64.722 62.100 -0.012 0.000 1.148 29 T CB -0.841 67.992 68.868 -0.059 0.000 0.863 29 T HN 0.876 nan 8.240 nan 0.000 0.436 30 T N 0.365 114.958 114.554 0.065 0.000 2.915 30 T HA -0.054 4.296 4.350 0.000 0.000 0.269 30 T C 1.709 176.326 174.700 -0.139 0.000 1.071 30 T CA 0.705 62.810 62.100 0.009 0.000 1.132 30 T CB -0.677 68.180 68.868 -0.017 0.000 0.878 30 T HN 0.349 nan 8.240 nan 0.000 0.479 31 F N 2.228 121.922 119.950 -0.426 0.000 2.163 31 F HA 0.068 4.595 4.527 0.000 0.000 0.297 31 F C 2.028 177.520 175.800 -0.515 0.000 1.094 31 F CA 0.978 58.466 58.000 -0.852 0.000 1.290 31 F CB -0.467 37.940 39.000 -0.989 0.000 1.017 31 F HN 0.226 nan 8.300 nan 0.000 0.483 32 H N -1.269 117.578 119.070 -0.372 0.000 2.547 32 H HA 0.075 4.631 4.556 0.000 0.000 0.266 32 H C 1.738 176.941 175.328 -0.208 0.000 0.988 32 H CA 1.274 57.136 56.048 -0.310 0.000 1.147 32 H CB 0.074 29.792 29.762 -0.074 0.000 1.365 32 H HN 0.227 nan 8.280 nan 0.000 0.589 33 T N -1.695 112.813 114.554 -0.077 0.000 3.004 33 T HA -0.029 4.321 4.350 0.000 0.000 0.243 33 T C 1.671 176.336 174.700 -0.058 0.000 1.020 33 T CA 1.125 63.240 62.100 0.025 0.000 1.145 33 T CB 0.195 69.183 68.868 0.199 0.000 0.876 33 T HN 0.396 nan 8.240 nan 0.000 0.449 34 S N -0.486 115.128 115.700 -0.143 0.000 2.817 34 S HA 0.445 4.915 4.470 0.000 0.000 0.262 34 S C 1.395 175.865 174.600 -0.217 0.000 1.051 34 S CA 0.483 58.604 58.200 -0.133 0.000 1.185 34 S CB 0.366 63.531 63.200 -0.059 0.000 1.152 34 S HN 0.669 nan 8.310 nan 0.000 0.653 35 G N 1.468 109.999 108.800 -0.447 0.000 2.249 35 G HA2 -0.345 3.615 3.960 0.000 0.000 0.273 35 G HA3 -0.345 3.615 3.960 0.000 0.000 0.273 35 G C 0.312 175.103 174.900 -0.182 0.000 1.036 35 G CA 0.246 45.021 45.100 -0.542 0.000 0.824 35 G HN 0.971 nan 8.290 nan 0.000 0.504 36 Y N -2.699 117.586 120.300 -0.024 0.000 4.668 36 Y HA -0.249 4.301 4.550 0.000 0.000 0.234 36 Y C 0.999 176.886 175.900 -0.022 0.000 1.056 36 Y CA 0.512 58.611 58.100 -0.002 0.000 2.025 36 Y CB -1.287 37.225 38.460 0.088 0.000 1.613 36 Y HN 0.537 nan 8.280 nan 0.000 0.653 37 D N 1.260 121.711 120.400 0.085 0.000 2.347 37 D HA 0.168 4.808 4.640 0.000 0.000 0.235 37 D C 1.166 177.488 176.300 0.037 0.000 1.149 37 D CA 0.549 54.583 54.000 0.056 0.000 0.850 37 D CB 1.203 42.020 40.800 0.029 0.000 1.061 37 D HN 0.249 nan 8.370 nan 0.000 0.487 38 T N 0.757 115.336 114.554 0.042 0.000 3.072 38 T HA -0.102 4.248 4.350 0.000 0.000 0.266 38 T C 1.097 175.846 174.700 0.081 0.000 1.127 38 T CA 0.895 63.023 62.100 0.046 0.000 1.107 38 T CB -0.018 68.877 68.868 0.044 0.000 0.910 38 T HN 0.440 nan 8.240 nan 0.000 0.513 39 Q N 0.488 120.331 119.800 0.071 0.000 2.219 39 Q HA 0.495 4.835 4.340 0.000 0.000 0.209 39 Q C 0.584 176.626 176.000 0.070 0.000 0.854 39 Q CA -0.387 55.465 55.803 0.082 0.000 0.960 39 Q CB 0.592 29.368 28.738 0.063 0.000 1.116 39 Q HN 0.656 nan 8.270 nan 0.000 0.500 40 A N 1.597 124.450 122.820 0.055 0.000 2.520 40 A HA 0.256 4.576 4.320 0.000 0.000 0.245 40 A C -0.152 177.438 177.584 0.010 0.000 1.072 40 A CA 0.410 52.461 52.037 0.023 0.000 0.761 40 A CB -0.033 18.972 19.000 0.009 0.000 1.004 40 A HN 0.338 nan 8.150 nan 0.000 0.499 41 I N 3.410 123.952 120.570 -0.046 0.000 2.468 41 I HA 0.317 4.487 4.170 0.000 0.000 0.285 41 I C -0.962 175.074 176.117 -0.135 0.000 1.039 41 I CA -0.574 60.634 61.300 -0.154 0.000 1.074 41 I CB 2.037 39.934 38.000 -0.172 0.000 1.228 41 I HN 0.305 nan 8.210 nan 0.000 0.436 42 V N 5.268 125.094 119.914 -0.148 0.000 2.540 42 V HA 0.382 4.502 4.120 0.000 0.000 0.302 42 V C -0.359 175.673 176.094 -0.104 0.000 1.035 42 V CA -0.700 61.542 62.300 -0.097 0.000 0.873 42 V CB 1.905 33.693 31.823 -0.059 0.000 0.992 42 V HN 0.685 nan 8.190 nan 0.000 0.428 43 Q N 4.511 124.264 119.800 -0.078 0.000 2.290 43 Q HA 0.483 4.823 4.340 0.000 0.000 0.259 43 Q C -0.525 175.454 176.000 -0.035 0.000 0.941 43 Q CA -0.237 55.532 55.803 -0.058 0.000 0.912 43 Q CB 1.091 29.800 28.738 -0.049 0.000 1.244 43 Q HN 0.888 nan 8.270 nan 0.000 0.441 44 N N 3.333 122.019 118.700 -0.023 0.000 2.581 44 N HA 0.164 4.904 4.740 0.000 0.000 0.279 44 N C -1.348 174.157 175.510 -0.008 0.000 1.124 44 N CA -0.618 52.422 53.050 -0.017 0.000 0.833 44 N CB 0.755 39.230 38.487 -0.021 0.000 1.338 44 N HN 0.728 nan 8.380 nan 0.000 0.533 45 N N 2.312 121.008 118.700 -0.007 0.000 2.586 45 N HA -0.249 4.491 4.740 0.000 0.000 0.282 45 N C -0.765 174.747 175.510 0.003 0.000 1.171 45 N CA 1.402 54.450 53.050 -0.003 0.000 0.733 45 N CB -0.911 37.574 38.487 -0.003 0.000 0.910 45 N HN 0.759 nan 8.380 nan 0.000 0.548 46 D N 0.146 120.548 120.400 0.004 0.000 2.812 46 D HA -0.225 4.415 4.640 0.000 0.000 0.237 46 D C -1.408 174.904 176.300 0.020 0.000 1.162 46 D CA 1.719 55.725 54.000 0.010 0.000 0.740 46 D CB -1.199 39.606 40.800 0.008 0.000 1.000 46 D HN 0.650 nan 8.370 nan 0.000 0.416 47 S N 0.266 115.980 115.700 0.024 0.000 2.605 47 S HA 0.297 4.767 4.470 0.000 0.000 0.324 47 S C -0.940 173.682 174.600 0.036 0.000 0.978 47 S CA -0.228 58.000 58.200 0.046 0.000 0.864 47 S CB 1.357 64.585 63.200 0.046 0.000 1.095 47 S HN 0.134 nan 8.310 nan 0.000 0.460 48 T N 4.368 118.961 114.554 0.066 0.000 2.797 48 T HA 0.552 4.902 4.350 0.000 0.000 0.279 48 T C -0.809 173.911 174.700 0.034 0.000 0.991 48 T CA -0.691 61.397 62.100 -0.020 0.000 0.979 48 T CB 1.427 70.257 68.868 -0.064 0.000 0.943 48 T HN 0.625 nan 8.240 nan 0.000 0.444 49 E N 1.665 121.819 120.200 -0.077 0.000 2.183 49 E HA 0.453 4.803 4.350 0.000 0.000 0.271 49 E C -1.258 175.322 176.600 -0.034 0.000 0.919 49 E CA -0.717 55.730 56.400 0.079 0.000 0.781 49 E CB 1.730 31.477 29.700 0.078 0.000 1.140 49 E HN 0.579 nan 8.360 nan 0.000 0.402 50 Y N 0.709 121.127 120.300 0.198 0.000 2.468 50 Y HA 0.533 5.083 4.550 0.000 0.000 0.342 50 Y C 0.965 176.988 175.900 0.205 0.000 1.021 50 Y CA -0.182 58.046 58.100 0.213 0.000 1.079 50 Y CB 2.185 40.827 38.460 0.302 0.000 1.226 50 Y HN 0.813 nan 8.280 nan 0.000 0.460 51 G N 1.183 110.180 108.800 0.329 0.000 2.697 51 G HA2 -0.328 3.632 3.960 0.000 0.000 0.240 51 G HA3 -0.328 3.632 3.960 0.000 0.000 0.240 51 G C 0.361 175.321 174.900 0.099 0.000 1.346 51 G CA 0.099 45.329 45.100 0.217 0.000 0.887 51 G HN 0.828 nan 8.290 nan 0.000 0.569 52 L N -1.087 120.130 121.223 -0.010 0.000 2.127 52 L HA 0.176 4.516 4.340 0.000 0.000 0.211 52 L C 2.336 179.029 176.870 -0.294 0.000 1.089 52 L CA 2.741 57.451 54.840 -0.217 0.000 0.757 52 L CB -0.389 41.405 42.059 -0.441 0.000 0.899 52 L HN 0.506 nan 8.230 nan 0.000 0.434 53 F N -1.073 118.934 119.950 0.094 0.000 2.727 53 F HA 0.212 4.739 4.527 0.000 0.000 0.302 53 F C 0.800 176.832 175.800 0.386 0.000 1.097 53 F CA -0.471 57.683 58.000 0.256 0.000 1.330 53 F CB -0.110 38.972 39.000 0.138 0.000 1.084 53 F HN -0.019 nan 8.300 nan 0.000 0.578 54 Q N 1.058 121.064 119.800 0.343 0.000 2.453 54 Q HA -0.204 4.136 4.340 0.000 0.000 0.330 54 Q C -0.365 175.821 176.000 0.310 0.000 1.417 54 Q CA 0.594 56.559 55.803 0.270 0.000 0.902 54 Q CB -1.971 26.881 28.738 0.190 0.000 1.154 54 Q HN 0.462 nan 8.270 nan 0.000 0.395 55 I N 1.949 122.691 120.570 0.288 0.000 2.416 55 I HA 0.015 4.186 4.170 0.000 0.000 0.288 55 I C 1.112 177.485 176.117 0.427 0.000 1.051 55 I CA -0.373 61.068 61.300 0.235 0.000 1.375 55 I CB 0.660 38.629 38.000 -0.052 0.000 1.407 55 I HN 0.289 nan 8.210 nan 0.000 0.516 56 N N 4.975 123.966 118.700 0.485 0.000 2.483 56 N HA 0.062 4.802 4.740 0.000 0.000 0.269 56 N C 0.301 176.066 175.510 0.425 0.000 1.209 56 N CA -0.674 52.639 53.050 0.439 0.000 0.969 56 N CB 0.396 39.096 38.487 0.355 0.000 1.173 56 N HN 0.564 nan 8.380 nan 0.000 0.475 57 N N -0.076 118.834 118.700 0.350 0.000 2.314 57 N HA -0.060 4.680 4.740 0.000 0.000 0.200 57 N C 0.602 176.196 175.510 0.139 0.000 1.135 57 N CA 0.224 53.425 53.050 0.251 0.000 0.835 57 N CB 0.127 38.786 38.487 0.286 0.000 0.989 57 N HN 0.764 nan 8.380 nan 0.000 0.478 58 K N 0.549 121.023 120.400 0.123 0.000 2.098 58 K HA 0.186 4.506 4.320 0.000 0.000 0.203 58 K C 1.114 177.674 176.600 -0.067 0.000 1.051 58 K CA 0.760 57.069 56.287 0.038 0.000 0.957 58 K CB 0.234 32.765 32.500 0.052 0.000 0.738 58 K HN 0.165 nan 8.250 nan 0.000 0.447 59 I N -1.972 118.490 120.570 -0.180 0.000 4.398 59 I HA 0.028 4.198 4.170 0.000 0.000 0.310 59 I C 1.128 176.902 176.117 -0.571 0.000 1.232 59 I CA -0.259 60.742 61.300 -0.499 0.000 1.312 59 I CB 0.180 37.630 38.000 -0.916 0.000 1.347 59 I HN 0.142 nan 8.210 nan 0.000 0.454 60 W N 1.721 123.043 121.300 0.035 0.000 2.539 60 W HA 0.100 4.760 4.660 -0.000 0.000 0.281 60 W C 1.186 177.759 176.519 0.091 0.000 1.220 60 W CA 0.064 57.432 57.345 0.038 0.000 1.332 60 W CB -0.111 29.347 29.460 -0.004 0.000 1.095 60 W HN 0.182 nan 8.180 nan 0.000 0.571 61 c N 0.290 119.065 118.600 0.292 0.000 3.080 61 c HA 0.853 5.423 4.570 0.000 0.000 0.307 61 c C -0.493 173.629 174.090 0.054 0.000 1.311 61 c CA -1.684 54.739 56.329 0.155 0.000 1.533 61 c CB 1.273 43.880 42.510 0.163 0.000 1.970 61 c HN 0.274 nan 8.230 nan 0.000 0.467 62 K N 0.597 120.979 120.400 -0.029 0.000 2.259 62 K HA 0.882 5.202 4.320 0.000 0.000 0.249 62 K C -1.265 175.286 176.600 -0.081 0.000 0.942 62 K CA -0.230 56.039 56.287 -0.030 0.000 0.816 62 K CB 1.813 34.300 32.500 -0.021 0.000 1.155 62 K HN 0.864 nan 8.250 nan 0.000 0.428 63 D N 0.186 120.560 120.400 -0.043 0.000 2.614 63 D HA 0.196 4.836 4.640 0.000 0.000 0.264 63 D C -0.165 176.127 176.300 -0.014 0.000 1.092 63 D CA -0.698 53.272 54.000 -0.050 0.000 1.071 63 D CB 0.549 41.342 40.800 -0.013 0.000 1.443 63 D HN 0.471 nan 8.370 nan 0.000 0.528 64 D N -0.675 119.721 120.400 -0.005 0.000 2.271 64 D HA -0.116 4.524 4.640 0.000 0.000 0.207 64 D C 0.219 176.513 176.300 -0.009 0.000 0.983 64 D CA 1.211 55.207 54.000 -0.007 0.000 0.878 64 D CB 0.066 40.867 40.800 0.001 0.000 0.920 64 D HN 0.420 nan 8.370 nan 0.000 0.479 65 Q N 0.111 119.919 119.800 0.013 0.000 2.260 65 Q HA 0.165 4.505 4.340 0.000 0.000 0.242 65 Q C 0.203 176.193 176.000 -0.016 0.000 0.932 65 Q CA -0.507 55.298 55.803 0.002 0.000 0.891 65 Q CB 0.940 29.701 28.738 0.037 0.000 1.222 65 Q HN 0.108 nan 8.270 nan 0.000 0.453 66 N N 1.206 119.873 118.700 -0.055 0.000 2.669 66 N HA -0.160 4.580 4.740 0.000 0.000 0.266 66 N C -1.972 173.494 175.510 -0.075 0.000 1.024 66 N CA -0.594 52.410 53.050 -0.076 0.000 0.766 66 N CB 0.078 38.559 38.487 -0.010 0.000 0.898 66 N HN 0.355 nan 8.380 nan 0.000 0.548 67 P HA -0.078 nan 4.420 nan 0.000 0.234 67 P C -0.007 177.333 177.300 0.067 0.000 1.167 67 P CA 1.004 64.072 63.100 -0.053 0.000 0.763 67 P CB 0.068 31.727 31.700 -0.068 0.000 0.835 68 H N -1.991 117.073 119.070 -0.010 0.000 2.539 68 H HA 0.141 4.697 4.556 0.000 0.000 0.267 68 H C 0.999 176.311 175.328 -0.026 0.000 0.982 68 H CA -0.522 55.515 56.048 -0.017 0.000 1.146 68 H CB 0.151 29.903 29.762 -0.016 0.000 1.382 68 H HN 0.076 nan 8.280 nan 0.000 0.577 69 S N 0.670 116.419 115.700 0.082 0.000 2.558 69 S HA -0.176 4.294 4.470 0.000 0.000 0.297 69 S C 1.970 176.565 174.600 -0.009 0.000 1.283 69 S CA 0.407 58.621 58.200 0.023 0.000 1.044 69 S CB 0.851 64.060 63.200 0.015 0.000 0.789 69 S HN 0.448 nan 8.310 nan 0.000 0.500 70 S N 3.346 119.010 115.700 -0.061 0.000 2.383 70 S HA -0.218 4.253 4.470 0.000 0.000 0.229 70 S C 1.043 175.598 174.600 -0.076 0.000 1.030 70 S CA 1.850 59.994 58.200 -0.093 0.000 1.002 70 S CB -0.960 62.132 63.200 -0.179 0.000 0.829 70 S HN 1.226 nan 8.310 nan 0.000 0.467 71 N N 0.392 119.052 118.700 -0.066 0.000 2.688 71 N HA -0.169 4.571 4.740 0.000 0.000 0.258 71 N C 0.275 175.784 175.510 -0.001 0.000 1.016 71 N CA 0.753 53.797 53.050 -0.011 0.000 0.747 71 N CB -1.888 36.597 38.487 -0.003 0.000 0.895 71 N HN 0.617 nan 8.380 nan 0.000 0.543 72 I N -1.081 119.472 120.570 -0.027 0.000 2.614 72 I HA -0.237 3.933 4.170 0.000 0.000 0.258 72 I C 1.720 177.918 176.117 0.134 0.000 1.189 72 I CA 0.915 62.226 61.300 0.019 0.000 1.462 72 I CB -0.206 37.755 38.000 -0.066 0.000 1.092 72 I HN 0.496 nan 8.210 nan 0.000 0.442 73 c N 0.515 119.237 118.600 0.202 0.000 2.626 73 c HA 0.129 4.699 4.570 0.000 0.000 0.266 73 c C 1.256 175.411 174.090 0.108 0.000 1.317 73 c CA -0.358 56.089 56.329 0.197 0.000 1.716 73 c CB -2.071 40.623 42.510 0.306 0.000 1.819 73 c HN 0.666 nan 8.230 nan 0.000 0.578 74 N N 0.876 119.615 118.700 0.066 0.000 2.669 74 N HA -0.216 4.524 4.740 0.000 0.000 0.266 74 N C -0.773 174.733 175.510 -0.007 0.000 1.024 74 N CA 0.707 53.769 53.050 0.020 0.000 0.766 74 N CB -1.036 37.461 38.487 0.016 0.000 0.898 74 N HN 0.717 nan 8.380 nan 0.000 0.548 75 I N -0.886 119.662 120.570 -0.036 0.000 2.984 75 I HA 0.306 4.476 4.170 0.000 0.000 0.303 75 I C -0.678 175.311 176.117 -0.212 0.000 1.381 75 I CA -0.839 60.384 61.300 -0.129 0.000 0.988 75 I CB 1.875 39.775 38.000 -0.168 0.000 1.307 75 I HN 0.138 nan 8.210 nan 0.000 0.460 76 S N 3.393 118.933 115.700 -0.268 0.000 2.523 76 S HA 0.154 4.624 4.470 0.000 0.000 0.275 76 S C 1.037 175.328 174.600 -0.514 0.000 1.281 76 S CA -0.548 57.477 58.200 -0.293 0.000 1.050 76 S CB 0.684 63.754 63.200 -0.217 0.000 0.937 76 S HN 0.757 nan 8.310 nan 0.000 0.492 77 c N 3.804 122.090 118.600 -0.523 0.000 2.403 77 c HA -0.071 4.500 4.570 0.000 0.000 0.282 77 c C 2.133 175.793 174.090 -0.717 0.000 1.297 77 c CA 0.334 56.205 56.329 -0.763 0.000 1.785 77 c CB -1.237 40.628 42.510 -1.076 0.000 1.963 77 c HN 0.831 nan 8.230 nan 0.000 0.507 78 D N 0.971 121.087 120.400 -0.473 0.000 2.182 78 D HA -0.124 4.516 4.640 0.000 0.000 0.201 78 D C 2.025 178.213 176.300 -0.186 0.000 0.986 78 D CA 1.069 54.926 54.000 -0.238 0.000 0.847 78 D CB -0.383 40.329 40.800 -0.147 0.000 0.942 78 D HN 0.456 nan 8.370 nan 0.000 0.467 79 K N 0.258 120.464 120.400 -0.324 0.000 2.360 79 K HA -0.049 4.271 4.320 0.000 0.000 0.201 79 K C 1.650 178.212 176.600 -0.063 0.000 1.046 79 K CA 0.263 56.408 56.287 -0.236 0.000 0.945 79 K CB -0.375 31.928 32.500 -0.328 0.000 0.750 79 K HN 0.376 nan 8.250 nan 0.000 0.464 80 F N -0.376 119.576 119.950 0.003 0.000 2.765 80 F HA 0.011 4.538 4.527 0.000 0.000 0.302 80 F C 1.264 177.128 175.800 0.107 0.000 1.111 80 F CA -0.434 57.609 58.000 0.072 0.000 1.359 80 F CB 0.345 39.410 39.000 0.109 0.000 1.097 80 F HN -0.136 nan 8.300 nan 0.000 0.577 81 L N -0.135 121.224 121.223 0.226 0.000 2.693 81 L HA 0.133 4.473 4.340 0.000 0.000 0.235 81 L C 0.489 177.430 176.870 0.118 0.000 1.127 81 L CA 0.254 55.206 54.840 0.187 0.000 0.914 81 L CB -0.847 41.325 42.059 0.188 0.000 1.193 81 L HN 0.038 nan 8.230 nan 0.000 0.502 82 D N -2.816 117.643 120.400 0.099 0.000 2.511 82 D HA 0.096 4.736 4.640 0.000 0.000 0.276 82 D C 0.532 176.873 176.300 0.067 0.000 1.220 82 D CA -0.396 53.644 54.000 0.067 0.000 1.077 82 D CB 0.450 41.276 40.800 0.044 0.000 1.126 82 D HN -0.169 nan 8.370 nan 0.000 0.583 83 D N -1.547 118.881 120.400 0.047 0.000 2.333 83 D HA -0.024 4.616 4.640 0.000 0.000 0.208 83 D C -0.320 176.001 176.300 0.035 0.000 0.984 83 D CA 0.476 54.498 54.000 0.038 0.000 0.873 83 D CB -0.105 40.710 40.800 0.026 0.000 0.935 83 D HN 0.419 nan 8.370 nan 0.000 0.521 84 D N 0.718 121.142 120.400 0.040 0.000 2.365 84 D HA 0.071 4.711 4.640 0.000 0.000 0.237 84 D C 0.893 177.228 176.300 0.059 0.000 1.190 84 D CA -0.177 53.844 54.000 0.036 0.000 0.867 84 D CB 0.606 41.422 40.800 0.027 0.000 1.050 84 D HN -0.050 nan 8.370 nan 0.000 0.491 85 L N 3.260 124.513 121.223 0.049 0.000 2.645 85 L HA 0.029 4.369 4.340 0.000 0.000 0.235 85 L C 1.849 178.749 176.870 0.050 0.000 1.150 85 L CA 0.012 54.896 54.840 0.073 0.000 0.911 85 L CB -0.447 41.647 42.059 0.057 0.000 1.077 85 L HN 0.418 nan 8.230 nan 0.000 0.438 86 T N 0.406 114.980 114.554 0.033 0.000 2.595 86 T HA -0.189 4.161 4.350 0.000 0.000 0.264 86 T C 1.474 176.185 174.700 0.018 0.000 1.058 86 T CA 2.082 64.186 62.100 0.007 0.000 1.166 86 T CB -0.210 68.661 68.868 0.005 0.000 0.863 86 T HN 0.573 nan 8.240 nan 0.000 0.415 87 D N 1.657 122.101 120.400 0.073 0.000 2.117 87 D HA -0.107 4.533 4.640 0.000 0.000 0.197 87 D C 1.520 177.946 176.300 0.209 0.000 0.987 87 D CA 1.156 55.234 54.000 0.131 0.000 0.829 87 D CB -0.912 39.974 40.800 0.143 0.000 0.961 87 D HN 0.331 nan 8.370 nan 0.000 0.460 88 D N 0.596 121.139 120.400 0.239 0.000 2.126 88 D HA -0.166 4.474 4.640 0.000 0.000 0.190 88 D C 2.127 178.261 176.300 -0.277 0.000 1.001 88 D CA 1.267 55.261 54.000 -0.009 0.000 0.841 88 D CB -0.306 40.582 40.800 0.146 0.000 0.949 88 D HN 0.310 nan 8.370 nan 0.000 0.446 89 I N 0.043 120.478 120.570 -0.224 0.000 2.179 89 I HA -0.254 3.916 4.170 0.000 0.000 0.242 89 I C 2.347 178.236 176.117 -0.379 0.000 1.088 89 I CA 0.713 61.764 61.300 -0.415 0.000 1.357 89 I CB -0.269 37.559 38.000 -0.286 0.000 1.051 89 I HN 0.060 nan 8.210 nan 0.000 0.409 90 M N 0.009 119.484 119.600 -0.208 0.000 2.088 90 M HA -0.323 4.157 4.480 0.000 0.000 0.256 90 M C 2.698 178.892 176.300 -0.178 0.000 1.071 90 M CA 1.858 57.063 55.300 -0.159 0.000 1.097 90 M CB -1.437 31.135 32.600 -0.048 0.000 1.315 90 M HN 0.483 nan 8.290 nan 0.000 0.406 91 c N 0.267 118.783 118.600 -0.139 0.000 2.425 91 c HA -0.093 4.477 4.570 0.000 0.000 0.277 91 c C 2.865 176.742 174.090 -0.355 0.000 1.280 91 c CA 0.816 57.056 56.329 -0.148 0.000 1.744 91 c CB -0.890 41.584 42.510 -0.060 0.000 1.989 91 c HN 0.378 nan 8.230 nan 0.000 0.491 92 V N 1.073 120.677 119.914 -0.516 0.000 2.343 92 V HA -0.232 3.889 4.120 0.000 0.000 0.247 92 V C 2.546 178.392 176.094 -0.413 0.000 1.051 92 V CA 2.264 64.225 62.300 -0.566 0.000 1.036 92 V CB -0.670 30.547 31.823 -1.009 0.000 0.654 92 V HN 0.578 nan 8.190 nan 0.000 0.451 93 K N -0.324 119.791 120.400 -0.476 0.000 2.097 93 K HA -0.171 4.150 4.320 0.000 0.000 0.206 93 K C 2.310 178.804 176.600 -0.176 0.000 1.049 93 K CA 1.067 57.052 56.287 -0.505 0.000 0.933 93 K CB -0.203 31.831 32.500 -0.778 0.000 0.717 93 K HN 0.281 nan 8.250 nan 0.000 0.442 94 K N 0.972 121.280 120.400 -0.155 0.000 2.057 94 K HA -0.084 4.236 4.320 0.000 0.000 0.207 94 K C 2.061 178.622 176.600 -0.065 0.000 1.049 94 K CA 1.198 57.472 56.287 -0.022 0.000 0.931 94 K CB -0.216 32.315 32.500 0.052 0.000 0.714 94 K HN 0.218 nan 8.250 nan 0.000 0.440 95 I N 0.938 121.273 120.570 -0.392 0.000 2.315 95 I HA -0.259 3.912 4.170 0.000 0.000 0.248 95 I C 2.310 178.317 176.117 -0.184 0.000 1.117 95 I CA 0.854 61.720 61.300 -0.724 0.000 1.404 95 I CB -0.232 37.022 38.000 -1.243 0.000 1.071 95 I HN 0.061 nan 8.210 nan 0.000 0.419 96 L N 0.380 121.601 121.223 -0.004 0.000 2.027 96 L HA -0.212 4.128 4.340 0.000 0.000 0.206 96 L C 2.153 179.116 176.870 0.154 0.000 1.074 96 L CA 1.314 56.248 54.840 0.156 0.000 0.745 96 L CB -0.652 41.560 42.059 0.256 0.000 0.898 96 L HN 0.262 nan 8.230 nan 0.000 0.433 97 D N -0.160 120.343 120.400 0.171 0.000 2.218 97 D HA -0.148 4.492 4.640 0.000 0.000 0.204 97 D C 2.135 178.512 176.300 0.129 0.000 0.976 97 D CA 0.988 55.079 54.000 0.152 0.000 0.853 97 D CB 0.008 40.906 40.800 0.164 0.000 0.939 97 D HN 0.248 nan 8.370 nan 0.000 0.481 98 K N 0.037 120.527 120.400 0.151 0.000 2.099 98 K HA 0.092 4.412 4.320 0.000 0.000 0.203 98 K C 1.684 178.392 176.600 0.181 0.000 1.047 98 K CA 0.491 56.894 56.287 0.193 0.000 0.963 98 K CB 0.504 33.216 32.500 0.354 0.000 0.759 98 K HN 0.052 nan 8.250 nan 0.000 0.451 99 V N -0.391 119.629 119.914 0.176 0.000 3.398 99 V HA 0.213 4.333 4.120 0.000 0.000 0.298 99 V C 0.549 176.725 176.094 0.138 0.000 1.496 99 V CA 0.141 62.539 62.300 0.164 0.000 1.044 99 V CB 0.329 32.288 31.823 0.227 0.000 0.880 99 V HN 0.531 nan 8.190 nan 0.000 0.443 100 G N 0.986 109.865 108.800 0.131 0.000 2.796 100 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 100 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 100 G C 0.332 175.356 174.900 0.207 0.000 1.381 100 G CA 0.086 45.270 45.100 0.139 0.000 0.867 100 G HN 0.239 nan 8.290 nan 0.000 0.552 101 I N 0.868 121.519 120.570 0.136 0.000 2.850 101 I HA -0.053 4.117 4.170 0.000 0.000 0.266 101 I C 2.071 178.317 176.117 0.215 0.000 1.257 101 I CA 1.772 63.135 61.300 0.105 0.000 1.465 101 I CB -0.457 37.308 38.000 -0.392 0.000 1.091 101 I HN 0.537 nan 8.210 nan 0.000 0.467 102 N N -1.036 117.767 118.700 0.171 0.000 2.571 102 N HA -0.211 4.529 4.740 0.000 0.000 0.189 102 N C 1.479 177.074 175.510 0.142 0.000 1.154 102 N CA 0.297 53.443 53.050 0.160 0.000 0.907 102 N CB -0.113 38.441 38.487 0.111 0.000 0.977 102 N HN 0.485 nan 8.380 nan 0.000 0.449 103 Y N 0.403 120.702 120.300 -0.001 0.000 2.333 103 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 103 Y C 0.184 175.867 175.900 -0.362 0.000 1.144 103 Y CA 0.838 58.765 58.100 -0.289 0.000 1.228 103 Y CB 0.125 38.166 38.460 -0.699 0.000 0.985 103 Y HN 0.058 nan 8.280 nan 0.000 0.542 104 W N 2.335 123.651 121.300 0.026 0.000 2.295 104 W HA 0.218 4.878 4.660 0.000 0.000 0.333 104 W C 0.447 176.959 176.519 -0.011 0.000 0.990 104 W CA -0.803 56.533 57.345 -0.014 0.000 1.453 104 W CB 0.625 30.154 29.460 0.114 0.000 1.263 104 W HN 0.120 nan 8.180 nan 0.000 0.380 105 L N 3.107 124.371 121.223 0.067 0.000 2.043 105 L HA -0.285 4.055 4.340 0.000 0.000 0.212 105 L C 2.568 179.489 176.870 0.084 0.000 1.075 105 L CA 1.683 56.555 54.840 0.054 0.000 0.752 105 L CB -1.042 41.012 42.059 -0.009 0.000 0.891 105 L HN 0.444 nan 8.230 nan 0.000 0.432 106 A N -0.260 122.624 122.820 0.106 0.000 1.915 106 A HA -0.336 3.984 4.320 0.000 0.000 0.220 106 A C 2.336 179.937 177.584 0.029 0.000 1.198 106 A CA 2.391 54.463 52.037 0.058 0.000 0.647 106 A CB -1.058 18.015 19.000 0.121 0.000 0.825 106 A HN 0.602 nan 8.150 nan 0.000 0.456 107 H N -0.441 118.630 119.070 0.002 0.000 2.395 107 H HA -0.065 4.491 4.556 0.000 0.000 0.299 107 H C 1.996 177.297 175.328 -0.046 0.000 1.070 107 H CA 1.713 57.722 56.048 -0.065 0.000 1.356 107 H CB -0.223 29.464 29.762 -0.126 0.000 1.401 107 H HN 0.299 nan 8.280 nan 0.000 0.524 108 K N 0.696 121.211 120.400 0.191 0.000 2.117 108 K HA -0.215 4.105 4.320 0.000 0.000 0.215 108 K C 1.642 178.218 176.600 -0.040 0.000 1.053 108 K CA 2.258 58.617 56.287 0.121 0.000 0.935 108 K CB -0.330 32.219 32.500 0.081 0.000 0.719 108 K HN 0.520 nan 8.250 nan 0.000 0.460 109 A N -1.430 121.335 122.820 -0.092 0.000 1.780 109 A HA 0.107 4.428 4.320 0.000 0.000 0.208 109 A C 1.559 179.059 177.584 -0.141 0.000 1.761 109 A CA 0.107 52.078 52.037 -0.109 0.000 1.183 109 A CB -0.332 18.632 19.000 -0.060 0.000 1.162 109 A HN 0.175 nan 8.150 nan 0.000 0.472 110 L N -0.051 121.083 121.223 -0.149 0.000 2.456 110 L HA 0.080 4.420 4.340 0.000 0.000 0.224 110 L C 0.654 177.427 176.870 -0.163 0.000 1.148 110 L CA 1.461 56.199 54.840 -0.171 0.000 0.825 110 L CB -0.326 41.562 42.059 -0.286 0.000 0.937 110 L HN 0.439 nan 8.230 nan 0.000 0.450 111 c N -1.174 117.290 118.600 -0.226 0.000 2.778 111 c HA 0.376 4.946 4.570 0.000 0.000 0.252 111 c C 1.505 175.393 174.090 -0.338 0.000 1.693 111 c CA -0.312 55.885 56.329 -0.220 0.000 1.724 111 c CB -1.037 41.350 42.510 -0.206 0.000 3.153 111 c HN 0.413 nan 8.230 nan 0.000 0.493 112 S N 0.702 116.224 115.700 -0.298 0.000 2.629 112 S HA 0.220 4.691 4.470 0.000 0.000 0.236 112 S C 0.087 174.628 174.600 -0.098 0.000 1.010 112 S CA -0.009 58.033 58.200 -0.263 0.000 0.981 112 S CB 0.367 63.383 63.200 -0.305 0.000 0.919 112 S HN 0.730 nan 8.310 nan 0.000 0.514 113 E N 0.667 120.839 120.200 -0.046 0.000 2.445 113 E HA 0.365 4.715 4.350 0.000 0.000 0.279 113 E C -0.921 175.710 176.600 0.050 0.000 1.018 113 E CA -1.103 55.297 56.400 0.000 0.000 0.816 113 E CB 0.837 30.530 29.700 -0.011 0.000 1.356 113 E HN -0.231 nan 8.360 nan 0.000 0.462 114 K N 0.896 121.323 120.400 0.046 0.000 3.016 114 K HA -0.189 4.131 4.320 0.000 0.000 0.262 114 K C 0.828 177.494 176.600 0.109 0.000 1.043 114 K CA 0.360 56.679 56.287 0.054 0.000 0.761 114 K CB -1.786 30.741 32.500 0.043 0.000 1.230 114 K HN 0.519 nan 8.250 nan 0.000 0.485 115 L N 0.583 121.888 121.223 0.135 0.000 2.261 115 L HA -0.162 4.179 4.340 0.000 0.000 0.216 115 L C 2.018 178.979 176.870 0.151 0.000 1.114 115 L CA 1.601 56.575 54.840 0.225 0.000 0.777 115 L CB -0.828 41.324 42.059 0.155 0.000 0.910 115 L HN 0.253 nan 8.230 nan 0.000 0.440 116 D N 0.875 121.304 120.400 0.049 0.000 2.192 116 D HA -0.296 4.344 4.640 0.000 0.000 0.189 116 D C 2.090 178.340 176.300 -0.085 0.000 1.007 116 D CA 2.177 56.167 54.000 -0.017 0.000 0.859 116 D CB -0.088 40.691 40.800 -0.034 0.000 0.936 116 D HN 0.654 nan 8.370 nan 0.000 0.447 117 Q N -0.707 118.985 119.800 -0.180 0.000 2.364 117 Q HA -0.124 4.217 4.340 0.000 0.000 0.207 117 Q C 1.633 177.365 176.000 -0.447 0.000 0.970 117 Q CA 1.006 56.594 55.803 -0.358 0.000 0.888 117 Q CB -0.646 27.788 28.738 -0.508 0.000 0.951 117 Q HN 0.451 nan 8.270 nan 0.000 0.469 118 W N 0.105 121.366 121.300 -0.065 0.000 3.077 118 W HA 0.263 4.923 4.660 -0.000 0.000 0.266 118 W C -0.076 176.351 176.519 -0.153 0.000 1.300 118 W CA -1.060 56.247 57.345 -0.063 0.000 1.586 118 W CB 0.562 30.031 29.460 0.015 0.000 1.103 118 W HN 0.092 nan 8.180 nan 0.000 0.652 119 L N 1.659 122.877 121.223 -0.008 0.000 2.433 119 L HA 0.183 4.523 4.340 0.000 0.000 0.284 119 L C 0.090 176.759 176.870 -0.336 0.000 1.120 119 L CA -0.362 54.360 54.840 -0.197 0.000 0.879 119 L CB 0.087 42.091 42.059 -0.091 0.000 1.232 119 L HN -0.018 nan 8.230 nan 0.000 0.454 120 c N 5.473 123.677 118.600 -0.660 0.000 2.518 120 c HA 0.494 5.064 4.570 0.000 0.000 0.456 120 c C 1.034 174.897 174.090 -0.377 0.000 1.016 120 c CA -0.110 55.932 56.329 -0.479 0.000 1.210 120 c CB -1.713 40.532 42.510 -0.442 0.000 1.542 120 c HN 0.926 nan 8.230 nan 0.000 0.545 121 E N 3.135 123.215 120.200 -0.200 0.000 1.795 121 E HA 0.487 4.837 4.350 0.000 0.000 0.261 121 E C 0.238 176.825 176.600 -0.021 0.000 1.238 121 E CA 0.695 57.052 56.400 -0.072 0.000 1.001 121 E CB -0.025 29.646 29.700 -0.048 0.000 1.065 121 E HN 1.143 nan 8.360 nan 0.000 0.418 122 K N 0.000 120.420 120.400 0.034 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.314 56.287 0.045 0.000 0.838 122 K CB 0.000 32.518 32.500 0.029 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543