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 1hfy_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFQ KLKDLKDYGG VSLPEWVcTA FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSR NIcNIScDKF LDDDLTDDIV cAKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc 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 0.000 176.628 176.600 0.046 0.000 1.382 1 E CA 0.000 56.423 56.400 0.039 0.000 0.976 1 E CB 0.000 29.721 29.700 0.034 0.000 0.812 2 Q N 4.029 123.860 119.800 0.051 0.000 2.314 2 Q HA 0.356 4.755 4.340 0.098 0.000 0.257 2 Q C -0.188 175.860 176.000 0.080 0.000 0.975 2 Q CA -0.084 55.763 55.803 0.073 0.000 0.933 2 Q CB 1.052 29.832 28.738 0.070 0.000 1.195 2 Q HN 0.416 nan 8.270 nan 0.000 0.426 3 L N 1.571 122.853 121.223 0.098 0.000 2.439 3 L HA 0.442 4.841 4.340 0.098 0.000 0.259 3 L C 0.789 177.692 176.870 0.055 0.000 1.129 3 L CA -0.633 54.236 54.840 0.050 0.000 0.803 3 L CB 1.061 43.120 42.059 0.001 0.000 1.161 3 L HN 0.615 nan 8.230 nan 0.000 0.462 4 T N -3.101 111.433 114.554 -0.033 0.000 2.927 4 T HA 0.209 4.618 4.350 0.098 0.000 0.281 4 T C 0.756 175.281 174.700 -0.291 0.000 0.998 4 T CA -0.865 61.205 62.100 -0.050 0.000 1.019 4 T CB 1.839 70.698 68.868 -0.016 0.000 1.061 4 T HN 0.617 nan 8.240 nan 0.000 0.518 5 K N -0.321 119.906 120.400 -0.288 0.000 2.044 5 K HA -0.151 4.228 4.320 0.098 0.000 0.210 5 K C 2.042 178.534 176.600 -0.180 0.000 1.049 5 K CA 1.725 57.770 56.287 -0.403 0.000 0.927 5 K CB -0.566 31.917 32.500 -0.028 0.000 0.713 5 K HN 0.727 nan 8.250 nan 0.000 0.443 6 c N 1.101 119.648 118.600 -0.090 0.000 2.440 6 c HA -0.022 4.607 4.570 0.098 0.000 0.278 6 c C 2.305 176.415 174.090 0.034 0.000 1.295 6 c CA 0.676 56.991 56.329 -0.023 0.000 1.738 6 c CB -0.692 41.785 42.510 -0.056 0.000 1.987 6 c HN 0.571 nan 8.230 nan 0.000 0.492 7 E N 0.208 120.392 120.200 -0.027 0.000 2.072 7 E HA -0.165 4.244 4.350 0.098 0.000 0.191 7 E C 2.149 178.736 176.600 -0.021 0.000 0.985 7 E CA 1.234 57.625 56.400 -0.015 0.000 0.801 7 E CB -0.128 29.552 29.700 -0.033 0.000 0.750 7 E HN 0.466 nan 8.360 nan 0.000 0.452 8 V N 1.070 120.926 119.914 -0.097 0.000 2.343 8 V HA -0.245 3.934 4.120 0.098 0.000 0.247 8 V C 1.981 178.067 176.094 -0.012 0.000 1.051 8 V CA 1.651 63.884 62.300 -0.111 0.000 1.036 8 V CB -0.505 31.137 31.823 -0.301 0.000 0.654 8 V HN 0.234 nan 8.190 nan 0.000 0.451 9 F N 0.850 120.743 119.950 -0.094 0.000 2.095 9 F HA -0.267 4.319 4.527 0.098 0.000 0.298 9 F C 2.577 178.367 175.800 -0.017 0.000 1.104 9 F CA 2.164 60.150 58.000 -0.024 0.000 1.232 9 F CB -0.225 38.770 39.000 -0.009 0.000 0.987 9 F HN 0.154 nan 8.300 nan 0.000 0.475 10 Q N 0.189 120.088 119.800 0.166 0.000 2.020 10 Q HA -0.238 4.161 4.340 0.098 0.000 0.202 10 Q C 2.156 178.135 176.000 -0.036 0.000 0.982 10 Q CA 2.080 57.924 55.803 0.069 0.000 0.838 10 Q CB -0.325 28.462 28.738 0.083 0.000 0.899 10 Q HN 0.424 nan 8.270 nan 0.000 0.423 11 K N 0.425 120.805 120.400 -0.033 0.000 2.209 11 K HA -0.086 4.293 4.320 0.098 0.000 0.204 11 K C 1.547 178.094 176.600 -0.088 0.000 1.048 11 K CA 0.773 57.029 56.287 -0.051 0.000 0.940 11 K CB 0.014 32.492 32.500 -0.036 0.000 0.729 11 K HN 0.213 nan 8.250 nan 0.000 0.451 12 L N 0.912 122.060 121.223 -0.126 0.000 2.653 12 L HA 0.086 4.485 4.340 0.098 0.000 0.231 12 L C 2.004 178.733 176.870 -0.234 0.000 1.153 12 L CA -0.034 54.704 54.840 -0.170 0.000 0.933 12 L CB -0.125 41.857 42.059 -0.130 0.000 1.175 12 L HN 0.134 nan 8.230 nan 0.000 0.473 13 K N 1.133 121.406 120.400 -0.211 0.000 2.074 13 K HA -0.278 4.101 4.320 0.098 0.000 0.209 13 K C 1.377 177.881 176.600 -0.160 0.000 1.048 13 K CA 2.132 58.300 56.287 -0.200 0.000 0.926 13 K CB 0.065 32.483 32.500 -0.137 0.000 0.713 13 K HN 0.198 nan 8.250 nan 0.000 0.444 14 D N 0.006 120.311 120.400 -0.158 0.000 2.378 14 D HA -0.054 4.645 4.640 0.098 0.000 0.227 14 D C 1.412 177.592 176.300 -0.200 0.000 1.012 14 D CA 0.416 54.328 54.000 -0.147 0.000 0.905 14 D CB 0.191 40.911 40.800 -0.133 0.000 0.895 14 D HN 0.241 nan 8.370 nan 0.000 0.532 15 L N -0.202 120.835 121.223 -0.310 0.000 2.585 15 L HA 0.134 4.534 4.340 0.098 0.000 0.226 15 L C 0.839 177.594 176.870 -0.190 0.000 1.113 15 L CA -0.246 54.305 54.840 -0.482 0.000 0.876 15 L CB -0.008 41.396 42.059 -1.090 0.000 1.072 15 L HN -0.083 nan 8.230 nan 0.000 0.468 16 K N 1.335 121.689 120.400 -0.076 0.000 2.466 16 K HA -0.154 4.226 4.320 0.098 0.000 0.278 16 K C -0.020 176.667 176.600 0.145 0.000 1.048 16 K CA 0.529 56.857 56.287 0.068 0.000 1.088 16 K CB 0.224 32.721 32.500 -0.005 0.000 0.884 16 K HN 0.127 nan 8.250 nan 0.000 0.478 17 D N 1.590 122.123 120.400 0.222 0.000 3.006 17 D HA -0.285 4.414 4.640 0.098 0.000 0.208 17 D C -0.457 175.931 176.300 0.148 0.000 1.116 17 D CA 1.046 55.142 54.000 0.160 0.000 0.998 17 D CB -1.506 39.342 40.800 0.080 0.000 1.124 17 D HN 0.648 nan 8.370 nan 0.000 0.413 18 Y N 1.072 121.471 120.300 0.165 0.000 2.721 18 Y HA 0.268 4.881 4.550 0.104 0.000 0.329 18 Y C 1.705 177.716 175.900 0.185 0.000 1.211 18 Y CA 1.799 59.975 58.100 0.127 0.000 1.512 18 Y CB 0.392 38.883 38.460 0.052 0.000 1.249 18 Y HN 0.218 nan 8.280 nan 0.000 0.549 19 G N 3.406 111.834 108.800 -0.621 0.000 2.186 19 G HA2 -0.189 3.830 3.960 0.098 0.000 0.266 19 G HA3 -0.189 3.830 3.960 0.098 0.000 0.266 19 G C 1.010 175.864 174.900 -0.076 0.000 0.982 19 G CA 0.804 45.740 45.100 -0.274 0.000 0.670 19 G HN 2.149 nan 8.290 nan 0.000 0.533 20 G N -2.875 105.897 108.800 -0.046 0.000 2.157 20 G HA2 0.005 4.025 3.960 0.098 0.000 0.248 20 G HA3 0.005 4.025 3.960 0.098 0.000 0.248 20 G C 0.267 175.170 174.900 0.004 0.000 0.979 20 G CA 0.469 45.562 45.100 -0.013 0.000 0.650 20 G HN 1.634 nan 8.290 nan 0.000 0.529 21 V N 2.640 122.581 119.914 0.046 0.000 2.348 21 V HA 0.570 4.749 4.120 0.098 0.000 0.270 21 V C 1.129 177.239 176.094 0.027 0.000 1.037 21 V CA -0.107 62.143 62.300 -0.085 0.000 0.872 21 V CB 1.115 32.715 31.823 -0.372 0.000 1.002 21 V HN 0.819 nan 8.190 nan 0.000 0.464 22 S N 4.877 120.568 115.700 -0.016 0.000 2.589 22 S HA 0.199 4.728 4.470 0.098 0.000 0.265 22 S C 1.021 175.717 174.600 0.160 0.000 1.342 22 S CA -0.506 57.744 58.200 0.084 0.000 1.005 22 S CB 0.867 64.104 63.200 0.062 0.000 0.909 22 S HN 0.521 nan 8.310 nan 0.000 0.555 23 L N 1.910 123.253 121.223 0.200 0.000 2.012 23 L HA 0.081 4.480 4.340 0.098 0.000 0.210 23 L C -1.026 175.950 176.870 0.177 0.000 1.073 23 L CA 1.758 56.704 54.840 0.176 0.000 0.748 23 L CB -1.869 40.142 42.059 -0.079 0.000 0.891 23 L HN 0.554 nan 8.230 nan 0.000 0.431 24 P HA -0.182 nan 4.420 nan 0.000 0.220 24 P C 1.335 178.675 177.300 0.066 0.000 1.148 24 P CA 1.376 64.646 63.100 0.285 0.000 0.803 24 P CB 0.051 31.944 31.700 0.322 0.000 0.782 25 E N -1.800 118.372 120.200 -0.047 0.000 2.216 25 E HA -0.136 4.274 4.350 0.098 0.000 0.192 25 E C 1.457 177.840 176.600 -0.361 0.000 0.988 25 E CA 0.568 56.820 56.400 -0.247 0.000 0.834 25 E CB -0.370 29.157 29.700 -0.289 0.000 0.772 25 E HN 0.244 nan 8.360 nan 0.000 0.479 26 W N -0.080 121.150 121.300 -0.116 0.000 2.409 26 W HA -0.126 4.595 4.660 0.102 0.000 0.299 26 W C 2.317 178.756 176.519 -0.133 0.000 1.203 26 W CA 0.790 58.059 57.345 -0.127 0.000 1.298 26 W CB -0.303 29.104 29.460 -0.090 0.000 1.127 26 W HN 0.014 nan 8.180 nan 0.000 0.528 27 V N -0.189 119.794 119.914 0.115 0.000 2.515 27 V HA -0.289 3.890 4.120 0.098 0.000 0.250 27 V C 1.930 177.934 176.094 -0.150 0.000 1.058 27 V CA 2.285 64.647 62.300 0.102 0.000 1.064 27 V CB -0.810 31.166 31.823 0.255 0.000 0.675 27 V HN 0.414 nan 8.190 nan 0.000 0.461 28 c N 0.137 118.341 118.600 -0.660 0.000 2.446 28 c HA -0.117 4.512 4.570 0.098 0.000 0.277 28 c C 2.839 176.698 174.090 -0.385 0.000 1.275 28 c CA 1.886 57.458 56.329 -1.260 0.000 1.727 28 c CB -1.360 40.270 42.510 -1.466 0.000 2.010 28 c HN 0.674 nan 8.230 nan 0.000 0.486 29 T N 0.874 115.281 114.554 -0.245 0.000 2.788 29 T HA -0.059 4.350 4.350 0.098 0.000 0.268 29 T C 2.072 176.721 174.700 -0.085 0.000 1.044 29 T CA 1.666 63.684 62.100 -0.136 0.000 1.139 29 T CB -0.464 68.235 68.868 -0.282 0.000 0.867 29 T HN 0.702 nan 8.240 nan 0.000 0.454 30 A N 0.842 123.621 122.820 -0.069 0.000 1.930 30 A HA 0.027 4.406 4.320 0.098 0.000 0.217 30 A C 1.978 179.493 177.584 -0.114 0.000 1.175 30 A CA 1.088 53.080 52.037 -0.076 0.000 0.627 30 A CB -0.853 18.159 19.000 0.019 0.000 0.815 30 A HN 0.486 nan 8.150 nan 0.000 0.443 31 F N 0.419 120.165 119.950 -0.340 0.000 2.102 31 F HA -0.188 4.398 4.527 0.099 0.000 0.298 31 F C 2.387 177.919 175.800 -0.446 0.000 1.105 31 F CA 2.124 59.712 58.000 -0.687 0.000 1.239 31 F CB -0.373 38.248 39.000 -0.632 0.000 0.991 31 F HN 0.373 nan 8.300 nan 0.000 0.474 32 H N -0.980 117.975 119.070 -0.193 0.000 2.524 32 H HA -0.024 4.591 4.556 0.098 0.000 0.282 32 H C 2.026 177.246 175.328 -0.180 0.000 1.016 32 H CA 1.572 57.500 56.048 -0.200 0.000 1.270 32 H CB -0.346 29.406 29.762 -0.016 0.000 1.394 32 H HN 0.316 nan 8.280 nan 0.000 0.568 33 T N -0.379 114.150 114.554 -0.040 0.000 2.866 33 T HA -0.053 4.356 4.350 0.098 0.000 0.250 33 T C 1.880 176.544 174.700 -0.059 0.000 1.033 33 T CA 1.464 63.573 62.100 0.015 0.000 1.145 33 T CB 0.107 69.044 68.868 0.116 0.000 0.866 33 T HN 0.432 nan 8.240 nan 0.000 0.434 34 S N -0.780 114.834 115.700 -0.143 0.000 2.817 34 S HA 0.454 4.983 4.470 0.098 0.000 0.262 34 S C 1.406 175.881 174.600 -0.208 0.000 1.051 34 S CA 0.440 58.560 58.200 -0.132 0.000 1.185 34 S CB 0.399 63.556 63.200 -0.073 0.000 1.152 34 S HN 0.680 nan 8.310 nan 0.000 0.653 35 G N 1.427 109.989 108.800 -0.397 0.000 2.198 35 G HA2 -0.314 3.705 3.960 0.098 0.000 0.260 35 G HA3 -0.314 3.705 3.960 0.098 0.000 0.260 35 G C 0.282 174.992 174.900 -0.317 0.000 1.025 35 G CA 0.210 44.981 45.100 -0.548 0.000 0.769 35 G HN 0.962 nan 8.290 nan 0.000 0.507 36 Y N -2.782 117.485 120.300 -0.054 0.000 4.366 36 Y HA -0.151 4.454 4.550 0.090 0.000 0.236 36 Y C 0.626 176.504 175.900 -0.036 0.000 1.142 36 Y CA 0.261 58.343 58.100 -0.030 0.000 2.024 36 Y CB -2.212 36.275 38.460 0.044 0.000 1.621 36 Y HN 0.555 nan 8.280 nan 0.000 0.694 37 D N 0.567 121.003 120.400 0.059 0.000 2.412 37 D HA 0.368 5.067 4.640 0.098 0.000 0.224 37 D C 1.230 177.546 176.300 0.027 0.000 1.093 37 D CA 0.485 54.509 54.000 0.040 0.000 0.850 37 D CB 1.002 41.809 40.800 0.013 0.000 1.046 37 D HN 0.247 nan 8.370 nan 0.000 0.507 38 T N 0.900 115.476 114.554 0.037 0.000 2.929 38 T HA -0.180 4.229 4.350 0.098 0.000 0.271 38 T C 1.078 175.826 174.700 0.080 0.000 1.085 38 T CA 1.118 63.245 62.100 0.045 0.000 1.125 38 T CB -0.053 68.843 68.868 0.047 0.000 0.874 38 T HN 0.452 nan 8.240 nan 0.000 0.494 39 Q N 0.634 120.475 119.800 0.070 0.000 2.175 39 Q HA 0.556 4.955 4.340 0.098 0.000 0.225 39 Q C 0.225 176.265 176.000 0.067 0.000 0.837 39 Q CA -0.499 55.354 55.803 0.084 0.000 1.032 39 Q CB 0.744 29.522 28.738 0.067 0.000 1.137 39 Q HN 0.633 nan 8.270 nan 0.000 0.483 40 A N 1.348 124.199 122.820 0.051 0.000 2.450 40 A HA 0.398 4.777 4.320 0.098 0.000 0.255 40 A C -0.259 177.328 177.584 0.005 0.000 1.096 40 A CA 0.109 52.157 52.037 0.019 0.000 0.778 40 A CB 0.136 19.136 19.000 -0.001 0.000 1.031 40 A HN 0.364 nan 8.150 nan 0.000 0.494 41 I N 3.026 123.571 120.570 -0.042 0.000 2.447 41 I HA 0.377 4.606 4.170 0.098 0.000 0.287 41 I C -0.936 175.109 176.117 -0.119 0.000 1.023 41 I CA -0.633 60.584 61.300 -0.139 0.000 1.083 41 I CB 2.119 40.027 38.000 -0.153 0.000 1.245 41 I HN 0.306 nan 8.210 nan 0.000 0.434 42 V N 6.067 125.898 119.914 -0.138 0.000 2.531 42 V HA 0.383 4.562 4.120 0.098 0.000 0.301 42 V C -0.425 175.614 176.094 -0.092 0.000 1.034 42 V CA -0.628 61.620 62.300 -0.087 0.000 0.865 42 V CB 1.924 33.715 31.823 -0.053 0.000 0.995 42 V HN 0.690 nan 8.190 nan 0.000 0.424 43 Q N 3.257 123.017 119.800 -0.066 0.000 2.226 43 Q HA 0.591 4.991 4.340 0.098 0.000 0.256 43 Q C -0.668 175.317 176.000 -0.024 0.000 0.962 43 Q CA -0.612 55.163 55.803 -0.046 0.000 0.887 43 Q CB 1.819 30.535 28.738 -0.037 0.000 1.282 43 Q HN 0.723 nan 8.270 nan 0.000 0.449 44 N N 0.375 119.068 118.700 -0.011 0.000 2.629 44 N HA 0.164 4.964 4.740 0.098 0.000 0.279 44 N C 0.187 175.698 175.510 0.002 0.000 1.344 44 N CA -0.510 52.537 53.050 -0.005 0.000 0.789 44 N CB 0.775 39.262 38.487 -0.001 0.000 1.508 44 N HN 0.635 nan 8.380 nan 0.000 0.516 45 N N 0.736 119.437 118.700 0.002 0.000 2.069 45 N HA -0.210 4.589 4.740 0.098 0.000 0.191 45 N C 0.643 176.160 175.510 0.011 0.000 1.031 45 N CA 1.885 54.938 53.050 0.005 0.000 0.852 45 N CB -0.542 37.947 38.487 0.002 0.000 1.018 45 N HN 0.634 nan 8.380 nan 0.000 0.423 46 D N 0.484 120.892 120.400 0.013 0.000 2.110 46 D HA -0.055 4.644 4.640 0.098 0.000 0.202 46 D C 1.007 177.328 176.300 0.036 0.000 0.975 46 D CA 1.054 55.066 54.000 0.021 0.000 0.839 46 D CB -0.332 40.478 40.800 0.017 0.000 0.996 46 D HN 0.445 nan 8.370 nan 0.000 0.464 47 S N -1.512 114.212 115.700 0.040 0.000 2.841 47 S HA 0.688 5.218 4.470 0.098 0.000 0.318 47 S C -0.491 174.140 174.600 0.052 0.000 1.127 47 S CA -0.733 57.507 58.200 0.066 0.000 0.883 47 S CB 1.959 65.214 63.200 0.091 0.000 1.271 47 S HN 0.124 nan 8.310 nan 0.000 0.567 48 T N 0.796 115.398 114.554 0.081 0.000 2.909 48 T HA 0.606 5.016 4.350 0.098 0.000 0.299 48 T C -1.538 173.178 174.700 0.026 0.000 1.073 48 T CA -0.588 61.504 62.100 -0.014 0.000 0.999 48 T CB 1.720 70.554 68.868 -0.058 0.000 1.098 48 T HN 0.684 nan 8.240 nan 0.000 0.477 49 E N 0.878 121.010 120.200 -0.113 0.000 2.222 49 E HA 0.537 4.946 4.350 0.098 0.000 0.267 49 E C -1.461 175.080 176.600 -0.099 0.000 0.884 49 E CA -0.723 55.712 56.400 0.059 0.000 0.764 49 E CB 1.826 31.580 29.700 0.090 0.000 1.169 49 E HN 0.504 nan 8.360 nan 0.000 0.413 50 Y N 0.716 121.146 120.300 0.217 0.000 2.468 50 Y HA 0.549 5.141 4.550 0.069 0.000 0.342 50 Y C 1.024 177.050 175.900 0.211 0.000 1.021 50 Y CA -0.095 58.145 58.100 0.232 0.000 1.079 50 Y CB 1.925 40.593 38.460 0.347 0.000 1.226 50 Y HN 0.784 nan 8.280 nan 0.000 0.460 51 G N 1.414 110.412 108.800 0.331 0.000 2.622 51 G HA2 -0.355 3.664 3.960 0.098 0.000 0.272 51 G HA3 -0.355 3.664 3.960 0.098 0.000 0.272 51 G C 0.744 175.703 174.900 0.098 0.000 1.308 51 G CA 0.357 45.584 45.100 0.211 0.000 0.919 51 G HN 0.869 nan 8.290 nan 0.000 0.565 52 L N -1.503 119.718 121.223 -0.004 0.000 2.089 52 L HA 0.033 4.432 4.340 0.098 0.000 0.213 52 L C 2.358 179.058 176.870 -0.283 0.000 1.079 52 L CA 2.772 57.495 54.840 -0.196 0.000 0.758 52 L CB -0.310 41.526 42.059 -0.372 0.000 0.891 52 L HN 0.484 nan 8.230 nan 0.000 0.433 53 F N -0.674 119.337 119.950 0.102 0.000 2.693 53 F HA 0.197 4.779 4.527 0.092 0.000 0.303 53 F C 0.782 176.832 175.800 0.417 0.000 1.097 53 F CA -0.602 57.550 58.000 0.253 0.000 1.330 53 F CB -0.209 38.894 39.000 0.173 0.000 1.067 53 F HN 0.022 nan 8.300 nan 0.000 0.565 54 Q N 1.080 121.101 119.800 0.368 0.000 2.437 54 Q HA -0.222 4.177 4.340 0.098 0.000 0.354 54 Q C -0.293 175.937 176.000 0.382 0.000 1.402 54 Q CA 0.671 56.665 55.803 0.319 0.000 1.020 54 Q CB -1.815 27.070 28.738 0.246 0.000 1.220 54 Q HN 0.463 nan 8.270 nan 0.000 0.368 55 I N 2.077 122.844 120.570 0.328 0.000 2.396 55 I HA -0.006 4.223 4.170 0.098 0.000 0.289 55 I C 1.059 177.464 176.117 0.480 0.000 1.056 55 I CA -0.410 61.048 61.300 0.263 0.000 1.365 55 I CB 0.523 38.485 38.000 -0.064 0.000 1.407 55 I HN 0.270 nan 8.210 nan 0.000 0.509 56 N N 5.286 124.301 118.700 0.524 0.000 2.513 56 N HA 0.037 4.836 4.740 0.098 0.000 0.274 56 N C 0.269 176.049 175.510 0.449 0.000 1.189 56 N CA -0.662 52.677 53.050 0.482 0.000 0.975 56 N CB 0.424 39.147 38.487 0.394 0.000 1.157 56 N HN 0.562 nan 8.380 nan 0.000 0.465 57 N N 0.232 119.150 118.700 0.363 0.000 2.322 57 N HA -0.051 4.748 4.740 0.098 0.000 0.216 57 N C 0.022 175.623 175.510 0.150 0.000 1.144 57 N CA -0.020 53.184 53.050 0.257 0.000 0.830 57 N CB -0.101 38.555 38.487 0.282 0.000 1.034 57 N HN 0.878 nan 8.380 nan 0.000 0.484 58 K N -1.004 119.471 120.400 0.125 0.000 2.391 58 K HA 0.234 4.613 4.320 0.098 0.000 0.197 58 K C 0.452 177.020 176.600 -0.053 0.000 1.087 58 K CA -0.122 56.192 56.287 0.046 0.000 1.012 58 K CB 0.503 33.033 32.500 0.051 0.000 0.925 58 K HN -0.019 nan 8.250 nan 0.000 0.547 59 I N -0.974 119.516 120.570 -0.133 0.000 4.866 59 I HA 0.136 4.366 4.170 0.098 0.000 0.325 59 I C 0.851 176.602 176.117 -0.610 0.000 1.240 59 I CA 0.170 61.193 61.300 -0.462 0.000 1.355 59 I CB -0.356 37.197 38.000 -0.746 0.000 1.395 59 I HN 0.122 nan 8.210 nan 0.000 0.479 60 W N 1.895 123.226 121.300 0.052 0.000 2.640 60 W HA 0.135 4.853 4.660 0.097 0.000 0.271 60 W C 1.200 177.775 176.519 0.093 0.000 1.218 60 W CA 0.224 57.599 57.345 0.051 0.000 1.382 60 W CB 0.068 29.540 29.460 0.021 0.000 1.067 60 W HN 0.157 nan 8.180 nan 0.000 0.590 61 c N -0.767 118.007 118.600 0.290 0.000 3.080 61 c HA 0.708 5.337 4.570 0.098 0.000 0.307 61 c C -0.456 173.659 174.090 0.041 0.000 1.311 61 c CA -1.716 54.702 56.329 0.149 0.000 1.533 61 c CB 1.305 43.904 42.510 0.149 0.000 1.970 61 c HN 0.102 nan 8.230 nan 0.000 0.467 62 K N 1.026 121.401 120.400 -0.041 0.000 2.201 62 K HA 0.572 4.951 4.320 0.098 0.000 0.278 62 K C -1.073 175.484 176.600 -0.072 0.000 1.027 62 K CA 0.089 56.347 56.287 -0.048 0.000 0.909 62 K CB 0.745 33.208 32.500 -0.063 0.000 1.062 62 K HN 0.838 nan 8.250 nan 0.000 0.465 63 D N 1.322 121.711 120.400 -0.019 0.000 2.477 63 D HA 0.209 4.908 4.640 0.098 0.000 0.234 63 D C -0.012 176.298 176.300 0.017 0.000 1.048 63 D CA -0.435 53.570 54.000 0.008 0.000 0.959 63 D CB 1.845 42.701 40.800 0.093 0.000 1.408 63 D HN 0.464 nan 8.370 nan 0.000 0.496 64 D N -0.112 120.306 120.400 0.029 0.000 2.194 64 D HA -0.112 4.588 4.640 0.098 0.000 0.204 64 D C 1.440 177.766 176.300 0.043 0.000 0.964 64 D CA 0.632 54.647 54.000 0.026 0.000 0.846 64 D CB 0.203 41.019 40.800 0.027 0.000 0.962 64 D HN 0.461 nan 8.370 nan 0.000 0.490 65 Q N 0.068 119.906 119.800 0.064 0.000 2.124 65 Q HA -0.142 4.257 4.340 0.098 0.000 0.202 65 Q C 0.017 176.056 176.000 0.065 0.000 0.977 65 Q CA 0.953 56.797 55.803 0.068 0.000 0.850 65 Q CB 0.248 29.040 28.738 0.090 0.000 0.901 65 Q HN -0.018 nan 8.270 nan 0.000 0.429 66 N N -0.673 118.068 118.700 0.068 0.000 2.607 66 N HA 0.226 5.025 4.740 0.098 0.000 0.271 66 N C -2.562 172.978 175.510 0.050 0.000 1.142 66 N CA -1.752 51.340 53.050 0.070 0.000 0.810 66 N CB 1.865 40.399 38.487 0.079 0.000 1.306 66 N HN -0.109 nan 8.380 nan 0.000 0.536 67 P HA 0.072 nan 4.420 nan 0.000 0.226 67 P C 0.456 177.706 177.300 -0.084 0.000 1.161 67 P CA 0.705 63.787 63.100 -0.031 0.000 0.804 67 P CB 0.208 31.882 31.700 -0.043 0.000 0.829 68 H N -0.421 118.644 119.070 -0.007 0.000 2.669 68 H HA 0.185 4.800 4.556 0.099 0.000 0.297 68 H C 0.423 175.738 175.328 -0.022 0.000 1.071 68 H CA 0.226 56.266 56.048 -0.015 0.000 1.182 68 H CB -0.250 29.504 29.762 -0.013 0.000 1.343 68 H HN 0.089 nan 8.280 nan 0.000 0.582 69 S N 0.453 116.174 115.700 0.035 0.000 2.572 69 S HA 0.010 4.539 4.470 0.098 0.000 0.279 69 S C 1.668 176.250 174.600 -0.030 0.000 1.341 69 S CA -0.550 57.654 58.200 0.006 0.000 1.043 69 S CB 1.295 64.499 63.200 0.005 0.000 0.887 69 S HN 0.595 nan 8.310 nan 0.000 0.516 70 R N 3.372 123.832 120.500 -0.068 0.000 2.152 70 R HA -0.112 4.287 4.340 0.098 0.000 0.232 70 R C 0.740 176.981 176.300 -0.099 0.000 1.117 70 R CA 1.541 57.582 56.100 -0.099 0.000 0.981 70 R CB -0.449 29.752 30.300 -0.166 0.000 0.870 70 R HN 0.853 nan 8.270 nan 0.000 0.451 71 N N -0.163 118.484 118.700 -0.089 0.000 2.725 71 N HA -0.206 4.593 4.740 0.098 0.000 0.251 71 N C 0.208 175.703 175.510 -0.025 0.000 1.031 71 N CA 0.835 53.862 53.050 -0.038 0.000 0.720 71 N CB -1.284 37.184 38.487 -0.033 0.000 0.930 71 N HN 0.496 nan 8.380 nan 0.000 0.543 72 I N -1.155 119.372 120.570 -0.071 0.000 2.208 72 I HA -0.342 3.887 4.170 0.098 0.000 0.245 72 I C 1.982 178.166 176.117 0.112 0.000 1.097 72 I CA 1.421 62.712 61.300 -0.016 0.000 1.363 72 I CB -0.304 37.621 38.000 -0.124 0.000 1.051 72 I HN 0.463 nan 8.210 nan 0.000 0.413 73 c N 0.563 119.290 118.600 0.211 0.000 2.539 73 c HA 0.017 4.646 4.570 0.098 0.000 0.271 73 c C 1.352 175.512 174.090 0.117 0.000 1.412 73 c CA -0.157 56.295 56.329 0.206 0.000 1.729 73 c CB -2.384 40.316 42.510 0.317 0.000 1.739 73 c HN 0.621 nan 8.230 nan 0.000 0.570 74 N N 0.748 119.488 118.700 0.067 0.000 2.686 74 N HA -0.214 4.586 4.740 0.098 0.000 0.261 74 N C -0.599 174.906 175.510 -0.008 0.000 1.001 74 N CA 0.452 53.512 53.050 0.016 0.000 0.764 74 N CB -0.698 37.795 38.487 0.010 0.000 0.898 74 N HN 0.689 nan 8.380 nan 0.000 0.544 75 I N 0.123 120.676 120.570 -0.028 0.000 3.093 75 I HA 0.245 4.474 4.170 0.098 0.000 0.308 75 I C -0.386 175.613 176.117 -0.197 0.000 1.303 75 I CA -0.664 60.565 61.300 -0.118 0.000 0.975 75 I CB 2.105 40.013 38.000 -0.154 0.000 1.286 75 I HN 0.217 nan 8.210 nan 0.000 0.459 76 S N 2.885 118.428 115.700 -0.261 0.000 2.537 76 S HA 0.177 4.706 4.470 0.098 0.000 0.275 76 S C 0.942 175.240 174.600 -0.504 0.000 1.272 76 S CA -0.726 57.303 58.200 -0.285 0.000 1.050 76 S CB 1.179 64.251 63.200 -0.212 0.000 0.961 76 S HN 0.778 nan 8.310 nan 0.000 0.496 77 c N 2.069 120.354 118.600 -0.524 0.000 2.403 77 c HA -0.121 4.508 4.570 0.098 0.000 0.279 77 c C 2.349 175.934 174.090 -0.840 0.000 1.269 77 c CA 1.093 56.916 56.329 -0.843 0.000 1.774 77 c CB -1.370 40.407 42.510 -1.221 0.000 1.993 77 c HN 1.010 nan 8.230 nan 0.000 0.496 78 D N 0.190 120.283 120.400 -0.512 0.000 2.378 78 D HA -0.105 4.594 4.640 0.098 0.000 0.227 78 D C 1.605 177.787 176.300 -0.196 0.000 1.012 78 D CA 0.637 54.496 54.000 -0.235 0.000 0.905 78 D CB -0.432 40.310 40.800 -0.097 0.000 0.895 78 D HN 0.329 nan 8.370 nan 0.000 0.532 79 K N -0.015 120.151 120.400 -0.391 0.000 2.432 79 K HA 0.015 4.394 4.320 0.098 0.000 0.196 79 K C 0.663 177.205 176.600 -0.097 0.000 1.038 79 K CA 0.117 56.232 56.287 -0.287 0.000 0.986 79 K CB -0.181 32.077 32.500 -0.403 0.000 0.782 79 K HN 0.230 nan 8.250 nan 0.000 0.485 80 F N -0.049 119.908 119.950 0.012 0.000 2.692 80 F HA 0.184 4.741 4.527 0.051 0.000 0.303 80 F C 1.302 177.175 175.800 0.121 0.000 1.114 80 F CA -0.012 58.037 58.000 0.082 0.000 1.361 80 F CB -0.252 38.823 39.000 0.126 0.000 1.063 80 F HN -0.161 nan 8.300 nan 0.000 0.550 81 L N -0.338 121.023 121.223 0.230 0.000 2.906 81 L HA 0.191 4.590 4.340 0.098 0.000 0.255 81 L C 0.084 177.026 176.870 0.121 0.000 1.166 81 L CA -0.298 54.656 54.840 0.189 0.000 0.977 81 L CB -0.142 42.032 42.059 0.191 0.000 1.313 81 L HN -0.014 nan 8.230 nan 0.000 0.549 82 D N -2.469 117.994 120.400 0.106 0.000 2.564 82 D HA 0.107 4.807 4.640 0.098 0.000 0.273 82 D C 0.382 176.725 176.300 0.071 0.000 1.192 82 D CA -0.558 53.485 54.000 0.072 0.000 1.080 82 D CB 0.599 41.428 40.800 0.049 0.000 1.160 82 D HN -0.225 nan 8.370 nan 0.000 0.607 83 D N -1.406 119.024 120.400 0.050 0.000 2.348 83 D HA -0.017 4.682 4.640 0.098 0.000 0.211 83 D C -0.333 175.990 176.300 0.039 0.000 0.998 83 D CA 0.458 54.483 54.000 0.041 0.000 0.873 83 D CB -0.082 40.736 40.800 0.030 0.000 0.925 83 D HN 0.351 nan 8.370 nan 0.000 0.524 84 D N 0.835 121.262 120.400 0.044 0.000 2.365 84 D HA 0.084 4.783 4.640 0.098 0.000 0.237 84 D C 1.187 177.523 176.300 0.061 0.000 1.190 84 D CA -0.182 53.843 54.000 0.040 0.000 0.867 84 D CB 0.780 41.599 40.800 0.032 0.000 1.050 84 D HN -0.007 nan 8.370 nan 0.000 0.491 85 L N 2.805 124.056 121.223 0.046 0.000 2.554 85 L HA -0.045 4.354 4.340 0.098 0.000 0.226 85 L C 2.017 178.915 176.870 0.046 0.000 1.137 85 L CA 0.216 55.093 54.840 0.061 0.000 0.863 85 L CB -0.348 41.735 42.059 0.040 0.000 0.985 85 L HN 0.379 nan 8.230 nan 0.000 0.451 86 T N 0.545 115.114 114.554 0.024 0.000 2.565 86 T HA -0.250 4.159 4.350 0.098 0.000 0.265 86 T C 1.398 176.105 174.700 0.013 0.000 1.082 86 T CA 2.157 64.257 62.100 -0.000 0.000 1.173 86 T CB -0.446 68.423 68.868 0.000 0.000 0.864 86 T HN 0.552 nan 8.240 nan 0.000 0.425 87 D N 1.356 121.798 120.400 0.071 0.000 2.264 87 D HA -0.067 4.632 4.640 0.098 0.000 0.208 87 D C 1.356 177.769 176.300 0.189 0.000 0.966 87 D CA 0.912 54.989 54.000 0.129 0.000 0.864 87 D CB -0.719 40.176 40.800 0.158 0.000 0.933 87 D HN 0.368 nan 8.370 nan 0.000 0.499 88 D N 0.227 120.719 120.400 0.154 0.000 2.117 88 D HA -0.009 4.690 4.640 0.098 0.000 0.198 88 D C 2.059 178.252 176.300 -0.177 0.000 0.982 88 D CA 0.769 54.767 54.000 -0.003 0.000 0.828 88 D CB -0.062 40.836 40.800 0.163 0.000 0.967 88 D HN 0.243 nan 8.370 nan 0.000 0.464 89 I N 0.156 120.637 120.570 -0.148 0.000 2.315 89 I HA -0.201 4.028 4.170 0.098 0.000 0.248 89 I C 2.083 177.964 176.117 -0.393 0.000 1.117 89 I CA 0.548 61.641 61.300 -0.345 0.000 1.404 89 I CB -0.076 37.772 38.000 -0.253 0.000 1.071 89 I HN -0.044 nan 8.210 nan 0.000 0.419 90 V N 0.010 119.781 119.914 -0.237 0.000 2.343 90 V HA -0.339 3.840 4.120 0.098 0.000 0.247 90 V C 2.543 178.508 176.094 -0.214 0.000 1.051 90 V CA 1.934 64.112 62.300 -0.203 0.000 1.036 90 V CB -0.504 31.268 31.823 -0.086 0.000 0.654 90 V HN 0.638 nan 8.190 nan 0.000 0.451 91 c N 0.248 118.734 118.600 -0.191 0.000 2.450 91 c HA 0.032 4.661 4.570 0.098 0.000 0.279 91 c C 3.039 176.879 174.090 -0.417 0.000 1.335 91 c CA 0.578 56.777 56.329 -0.217 0.000 1.749 91 c CB -1.184 41.222 42.510 -0.173 0.000 1.963 91 c HN 0.581 nan 8.230 nan 0.000 0.501 92 A N 0.253 122.747 122.820 -0.543 0.000 1.972 92 A HA -0.171 4.208 4.320 0.098 0.000 0.219 92 A C 2.166 179.517 177.584 -0.388 0.000 1.169 92 A CA 1.701 53.383 52.037 -0.592 0.000 0.635 92 A CB -0.480 17.779 19.000 -1.235 0.000 0.810 92 A HN 0.765 nan 8.150 nan 0.000 0.446 93 K N -0.104 120.016 120.400 -0.467 0.000 2.103 93 K HA -0.073 4.306 4.320 0.098 0.000 0.204 93 K C 1.966 178.479 176.600 -0.146 0.000 1.052 93 K CA 1.366 57.399 56.287 -0.423 0.000 0.945 93 K CB -0.100 31.931 32.500 -0.781 0.000 0.722 93 K HN 0.431 nan 8.250 nan 0.000 0.443 94 K N 0.841 121.141 120.400 -0.166 0.000 2.025 94 K HA -0.062 4.317 4.320 0.098 0.000 0.207 94 K C 2.111 178.637 176.600 -0.123 0.000 1.049 94 K CA 1.175 57.434 56.287 -0.045 0.000 0.933 94 K CB -0.186 32.341 32.500 0.044 0.000 0.714 94 K HN 0.090 nan 8.250 nan 0.000 0.438 95 I N 1.211 121.466 120.570 -0.524 0.000 2.194 95 I HA -0.304 3.925 4.170 0.098 0.000 0.246 95 I C 2.415 178.358 176.117 -0.290 0.000 1.093 95 I CA 0.809 61.585 61.300 -0.874 0.000 1.355 95 I CB -0.276 36.826 38.000 -1.496 0.000 1.046 95 I HN 0.109 nan 8.210 nan 0.000 0.413 96 L N 0.947 122.169 121.223 -0.002 0.000 1.994 96 L HA -0.247 4.153 4.340 0.098 0.000 0.208 96 L C 2.018 178.987 176.870 0.165 0.000 1.071 96 L CA 2.068 57.045 54.840 0.227 0.000 0.745 96 L CB -0.819 41.502 42.059 0.437 0.000 0.892 96 L HN 0.198 nan 8.230 nan 0.000 0.431 97 D N -0.751 119.749 120.400 0.167 0.000 2.178 97 D HA -0.160 4.539 4.640 0.098 0.000 0.201 97 D C 2.107 178.478 176.300 0.119 0.000 0.980 97 D CA 1.057 55.144 54.000 0.145 0.000 0.842 97 D CB 0.072 40.965 40.800 0.155 0.000 0.948 97 D HN 0.268 nan 8.370 nan 0.000 0.472 98 K N -0.045 120.435 120.400 0.134 0.000 2.099 98 K HA 0.002 4.381 4.320 0.098 0.000 0.203 98 K C 1.988 178.676 176.600 0.147 0.000 1.047 98 K CA 0.587 56.975 56.287 0.169 0.000 0.963 98 K CB -0.019 32.676 32.500 0.324 0.000 0.759 98 K HN 0.186 nan 8.250 nan 0.000 0.451 99 V N -3.960 116.032 119.914 0.129 0.000 3.604 99 V HA 0.485 4.664 4.120 0.098 0.000 0.277 99 V C 0.649 176.794 176.094 0.086 0.000 1.399 99 V CA 0.308 62.676 62.300 0.113 0.000 1.034 99 V CB -0.173 31.748 31.823 0.163 0.000 0.824 99 V HN 0.287 nan 8.190 nan 0.000 0.439 100 G N 0.580 109.434 108.800 0.089 0.000 2.756 100 G HA2 -0.180 3.839 3.960 0.098 0.000 0.678 100 G HA3 -0.180 3.839 3.960 0.098 0.000 0.678 100 G C -0.028 174.984 174.900 0.187 0.000 1.349 100 G CA -0.070 45.103 45.100 0.122 0.000 0.847 100 G HN 0.620 nan 8.290 nan 0.000 0.548 101 I N 0.693 121.392 120.570 0.215 0.000 2.530 101 I HA -0.119 4.110 4.170 0.098 0.000 0.257 101 I C 2.145 178.444 176.117 0.303 0.000 1.179 101 I CA 2.114 63.596 61.300 0.303 0.000 1.440 101 I CB -0.345 37.698 38.000 0.072 0.000 1.087 101 I HN 0.548 nan 8.210 nan 0.000 0.440 102 N N -1.312 117.480 118.700 0.153 0.000 2.573 102 N HA -0.215 4.584 4.740 0.098 0.000 0.187 102 N C 1.553 177.088 175.510 0.042 0.000 1.107 102 N CA 0.554 53.651 53.050 0.079 0.000 0.918 102 N CB -0.307 38.190 38.487 0.016 0.000 0.966 102 N HN 0.483 nan 8.380 nan 0.000 0.448 103 Y N -0.057 120.178 120.300 -0.110 0.000 2.128 103 Y HA -0.226 4.380 4.550 0.094 0.000 0.284 103 Y C 1.434 177.177 175.900 -0.262 0.000 1.154 103 Y CA 1.610 59.498 58.100 -0.354 0.000 1.149 103 Y CB -0.087 37.819 38.460 -0.923 0.000 0.976 103 Y HN 0.179 nan 8.280 nan 0.000 0.505 104 W N -1.056 120.291 121.300 0.080 0.000 2.574 104 W HA 0.166 4.879 4.660 0.088 0.000 0.282 104 W C -0.266 176.227 176.519 -0.044 0.000 1.197 104 W CA -0.138 57.219 57.345 0.019 0.000 1.376 104 W CB -0.244 29.309 29.460 0.154 0.000 1.091 104 W HN -0.088 nan 8.180 nan 0.000 0.569 105 L N 0.655 122.011 121.223 0.221 0.000 2.265 105 L HA 0.323 4.722 4.340 0.098 0.000 0.289 105 L C 1.268 178.131 176.870 -0.011 0.000 1.033 105 L CA -0.654 54.226 54.840 0.067 0.000 0.814 105 L CB 0.751 42.835 42.059 0.042 0.000 1.203 105 L HN -0.108 nan 8.230 nan 0.000 0.423 106 A N 3.477 126.260 122.820 -0.062 0.000 1.969 106 A HA -0.053 4.326 4.320 0.098 0.000 0.218 106 A C 0.616 177.967 177.584 -0.388 0.000 1.169 106 A CA 1.247 53.172 52.037 -0.188 0.000 0.635 106 A CB -0.293 18.614 19.000 -0.154 0.000 0.810 106 A HN 0.672 nan 8.150 nan 0.000 0.445 107 H N -1.946 117.111 119.070 -0.022 0.000 2.877 107 H HA 0.223 4.839 4.556 0.099 0.000 0.347 107 H C 0.390 175.702 175.328 -0.027 0.000 1.042 107 H CA -0.352 55.685 56.048 -0.020 0.000 1.276 107 H CB 1.781 31.530 29.762 -0.023 0.000 1.681 107 H HN 0.293 nan 8.280 nan 0.000 0.521 108 K N 2.609 123.061 120.400 0.086 0.000 2.097 108 K HA -0.068 4.311 4.320 0.098 0.000 0.206 108 K C 1.744 178.359 176.600 0.026 0.000 1.049 108 K CA 1.301 57.608 56.287 0.034 0.000 0.933 108 K CB 0.061 32.574 32.500 0.022 0.000 0.717 108 K HN 0.586 nan 8.250 nan 0.000 0.442 109 A N 1.562 124.409 122.820 0.047 0.000 2.084 109 A HA -0.184 4.195 4.320 0.098 0.000 0.221 109 A C 1.962 179.563 177.584 0.028 0.000 1.161 109 A CA 1.390 53.445 52.037 0.031 0.000 0.653 109 A CB -0.634 18.377 19.000 0.019 0.000 0.802 109 A HN 0.448 nan 8.150 nan 0.000 0.457 110 L N -1.095 120.136 121.223 0.014 0.000 2.129 110 L HA -0.132 4.267 4.340 0.098 0.000 0.212 110 L C 1.319 178.193 176.870 0.006 0.000 1.087 110 L CA 1.832 56.651 54.840 -0.034 0.000 0.757 110 L CB -0.540 41.437 42.059 -0.136 0.000 0.896 110 L HN 0.397 nan 8.230 nan 0.000 0.434 111 c N -0.348 118.252 118.600 0.000 0.000 2.624 111 c HA 0.418 5.047 4.570 0.098 0.000 0.263 111 c C 1.526 175.637 174.090 0.034 0.000 1.587 111 c CA 0.223 56.565 56.329 0.021 0.000 1.718 111 c CB -1.360 41.089 42.510 -0.102 0.000 3.050 111 c HN 0.686 nan 8.230 nan 0.000 0.517 112 S N -1.820 113.921 115.700 0.069 0.000 2.728 112 S HA 0.204 4.733 4.470 0.098 0.000 0.257 112 S C -0.142 174.506 174.600 0.080 0.000 1.060 112 S CA -0.218 58.016 58.200 0.057 0.000 1.126 112 S CB 0.116 63.332 63.200 0.026 0.000 1.099 112 S HN 0.649 nan 8.310 nan 0.000 0.617 113 E N 2.211 122.474 120.200 0.105 0.000 2.204 113 E HA 0.418 4.827 4.350 0.098 0.000 0.276 113 E C -0.581 176.086 176.600 0.111 0.000 0.974 113 E CA -0.971 55.481 56.400 0.087 0.000 0.815 113 E CB 0.715 30.456 29.700 0.067 0.000 1.119 113 E HN -0.017 nan 8.360 nan 0.000 0.393 114 K N 1.762 122.202 120.400 0.066 0.000 3.071 114 K HA -0.230 4.149 4.320 0.098 0.000 0.262 114 K C 0.782 177.420 176.600 0.064 0.000 0.977 114 K CA 0.289 56.597 56.287 0.034 0.000 0.721 114 K CB -1.741 30.751 32.500 -0.014 0.000 1.293 114 K HN 0.708 nan 8.250 nan 0.000 0.475 115 L N 0.727 122.041 121.223 0.152 0.000 2.261 115 L HA -0.207 4.192 4.340 0.098 0.000 0.216 115 L C 2.227 179.229 176.870 0.220 0.000 1.114 115 L CA 2.006 57.020 54.840 0.291 0.000 0.777 115 L CB -0.428 41.767 42.059 0.227 0.000 0.910 115 L HN 0.412 nan 8.230 nan 0.000 0.440 116 D N -0.140 120.307 120.400 0.078 0.000 2.350 116 D HA -0.261 4.438 4.640 0.098 0.000 0.216 116 D C 1.732 177.993 176.300 -0.066 0.000 0.968 116 D CA 0.876 54.895 54.000 0.031 0.000 0.894 116 D CB -0.165 40.638 40.800 0.004 0.000 0.909 116 D HN 0.632 nan 8.370 nan 0.000 0.520 117 Q N -0.243 119.429 119.800 -0.213 0.000 2.369 117 Q HA -0.109 4.290 4.340 0.098 0.000 0.206 117 Q C 1.052 176.740 176.000 -0.519 0.000 0.963 117 Q CA 0.616 56.158 55.803 -0.436 0.000 0.894 117 Q CB -0.617 27.730 28.738 -0.652 0.000 0.965 117 Q HN 0.421 nan 8.270 nan 0.000 0.475 118 W N 1.301 122.602 121.300 0.003 0.000 3.290 118 W HA 0.327 5.047 4.660 0.100 0.000 0.287 118 W C -0.027 176.522 176.519 0.050 0.000 1.288 118 W CA -0.820 56.552 57.345 0.046 0.000 1.725 118 W CB 0.462 29.985 29.460 0.105 0.000 1.103 118 W HN -0.042 nan 8.180 nan 0.000 0.670 119 L N 1.120 122.407 121.223 0.106 0.000 2.367 119 L HA 0.147 4.546 4.340 0.098 0.000 0.275 119 L C 0.627 177.276 176.870 -0.368 0.000 1.129 119 L CA -0.463 54.320 54.840 -0.096 0.000 0.839 119 L CB 0.253 42.278 42.059 -0.057 0.000 1.133 119 L HN -0.037 nan 8.230 nan 0.000 0.453 120 c N 0.000 118.046 118.600 -0.924 0.000 2.653 120 c HA 0.000 4.629 4.570 0.098 0.000 0.325 120 c CA 0.000 55.900 56.329 -0.715 0.000 1.963 120 c CB 0.000 42.007 42.510 -0.838 0.000 2.134 120 c HN 0.000 nan 8.230 nan 0.000 0.568