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_E DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc E 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 0.049 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.725 29.700 0.041 0.000 0.812 2 Q N 4.542 124.374 119.800 0.054 0.000 2.369 2 Q HA 0.312 4.652 4.340 0.000 0.000 0.247 2 Q C 0.165 176.206 176.000 0.068 0.000 1.083 2 Q CA -0.122 55.727 55.803 0.078 0.000 0.905 2 Q CB 0.736 29.523 28.738 0.081 0.000 1.305 2 Q HN 0.611 nan 8.270 nan 0.000 0.465 3 L N 1.328 122.591 121.223 0.066 0.000 2.490 3 L HA 0.383 4.723 4.340 0.000 0.000 0.245 3 L C 1.094 177.922 176.870 -0.069 0.000 1.185 3 L CA -0.459 54.373 54.840 -0.014 0.000 0.813 3 L CB 0.305 42.325 42.059 -0.063 0.000 1.233 3 L HN 0.512 nan 8.230 nan 0.000 0.489 4 T N -3.572 110.883 114.554 -0.165 0.000 2.950 4 T HA 0.239 4.589 4.350 0.000 0.000 0.288 4 T C 0.629 175.054 174.700 -0.459 0.000 1.035 4 T CA -0.850 61.123 62.100 -0.211 0.000 1.028 4 T CB 1.896 70.712 68.868 -0.087 0.000 1.109 4 T HN 0.669 nan 8.240 nan 0.000 0.514 5 K N -0.263 119.882 120.400 -0.426 0.000 2.074 5 K HA -0.157 4.163 4.320 0.000 0.000 0.209 5 K C 1.810 178.373 176.600 -0.062 0.000 1.048 5 K CA 1.975 58.073 56.287 -0.314 0.000 0.926 5 K CB -0.751 31.771 32.500 0.038 0.000 0.713 5 K HN 0.656 nan 8.250 nan 0.000 0.444 6 c N 1.261 119.834 118.600 -0.046 0.000 2.464 6 c HA 0.065 4.635 4.570 0.000 0.000 0.278 6 c C 2.144 176.249 174.090 0.027 0.000 1.375 6 c CA 0.476 56.807 56.329 0.005 0.000 1.761 6 c CB -0.709 41.759 42.510 -0.070 0.000 1.944 6 c HN 0.581 nan 8.230 nan 0.000 0.509 7 E N 0.551 120.726 120.200 -0.040 0.000 2.107 7 E HA -0.133 4.217 4.350 0.000 0.000 0.191 7 E C 2.110 178.701 176.600 -0.014 0.000 0.982 7 E CA 1.076 57.460 56.400 -0.027 0.000 0.809 7 E CB -0.107 29.561 29.700 -0.052 0.000 0.756 7 E HN 0.458 nan 8.360 nan 0.000 0.459 8 V N 1.100 120.970 119.914 -0.075 0.000 2.343 8 V HA -0.250 3.870 4.120 0.000 0.000 0.247 8 V C 2.001 178.114 176.094 0.032 0.000 1.051 8 V CA 1.674 63.934 62.300 -0.067 0.000 1.036 8 V CB -0.550 31.171 31.823 -0.170 0.000 0.654 8 V HN 0.219 nan 8.190 nan 0.000 0.451 9 F N 0.546 120.469 119.950 -0.045 0.000 2.120 9 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 9 F C 2.740 178.542 175.800 0.002 0.000 1.095 9 F CA 1.788 59.794 58.000 0.011 0.000 1.249 9 F CB -0.082 38.930 39.000 0.020 0.000 0.995 9 F HN -0.035 nan 8.300 nan 0.000 0.480 10 R N 0.262 120.909 120.500 0.245 0.000 2.062 10 R HA -0.131 4.209 4.340 0.000 0.000 0.231 10 R C 2.075 178.415 176.300 0.066 0.000 1.136 10 R CA 1.735 57.919 56.100 0.141 0.000 0.948 10 R CB -0.737 29.608 30.300 0.075 0.000 0.845 10 R HN 0.414 nan 8.270 nan 0.000 0.430 11 E N 0.726 120.944 120.200 0.030 0.000 2.204 11 E HA -0.137 4.213 4.350 0.000 0.000 0.195 11 E C 1.694 178.273 176.600 -0.035 0.000 0.990 11 E CA 0.792 57.190 56.400 -0.003 0.000 0.821 11 E CB -0.020 29.674 29.700 -0.010 0.000 0.750 11 E HN 0.323 nan 8.360 nan 0.000 0.477 12 L N 1.021 122.209 121.223 -0.058 0.000 2.629 12 L HA 0.071 4.411 4.340 0.000 0.000 0.230 12 L C 2.212 178.999 176.870 -0.138 0.000 1.151 12 L CA -0.012 54.745 54.840 -0.140 0.000 0.924 12 L CB -0.182 41.764 42.059 -0.188 0.000 1.137 12 L HN 0.033 nan 8.230 nan 0.000 0.457 13 K N 0.827 121.195 120.400 -0.054 0.000 2.127 13 K HA -0.273 4.047 4.320 0.000 0.000 0.208 13 K C 1.521 178.102 176.600 -0.032 0.000 1.047 13 K CA 1.777 58.056 56.287 -0.014 0.000 0.927 13 K CB 0.011 32.528 32.500 0.029 0.000 0.716 13 K HN 0.305 nan 8.250 nan 0.000 0.450 14 D N 0.287 120.646 120.400 -0.068 0.000 2.348 14 D HA -0.079 4.561 4.640 0.000 0.000 0.216 14 D C 1.559 177.803 176.300 -0.094 0.000 0.970 14 D CA 0.628 54.587 54.000 -0.069 0.000 0.889 14 D CB 0.221 40.967 40.800 -0.091 0.000 0.912 14 D HN 0.329 nan 8.370 nan 0.000 0.524 15 L N 0.274 121.392 121.223 -0.176 0.000 2.509 15 L HA 0.038 4.378 4.340 0.000 0.000 0.222 15 L C 1.139 178.063 176.870 0.090 0.000 1.123 15 L CA -0.035 54.680 54.840 -0.208 0.000 0.856 15 L CB 0.075 41.681 42.059 -0.754 0.000 0.985 15 L HN -0.206 nan 8.230 nan 0.000 0.456 16 K N 0.705 121.150 120.400 0.076 0.000 2.466 16 K HA 0.028 4.348 4.320 0.000 0.000 0.278 16 K C 1.217 177.917 176.600 0.166 0.000 1.048 16 K CA 0.993 57.365 56.287 0.143 0.000 1.088 16 K CB 0.158 32.712 32.500 0.089 0.000 0.884 16 K HN 0.240 nan 8.250 nan 0.000 0.478 17 G N 3.231 112.137 108.800 0.178 0.000 2.284 17 G HA2 -0.363 3.597 3.960 0.000 0.000 0.261 17 G HA3 -0.363 3.597 3.960 0.000 0.000 0.261 17 G C -0.076 174.903 174.900 0.132 0.000 0.997 17 G CA 0.461 45.635 45.100 0.123 0.000 0.621 17 G HN 0.742 nan 8.290 nan 0.000 0.534 18 Y N 1.588 121.953 120.300 0.109 0.000 2.721 18 Y HA 0.314 4.864 4.550 0.000 0.000 0.329 18 Y C 1.650 177.614 175.900 0.107 0.000 1.211 18 Y CA 1.579 59.736 58.100 0.095 0.000 1.512 18 Y CB 0.511 39.021 38.460 0.083 0.000 1.249 18 Y HN 1.326 nan 8.280 nan 0.000 0.549 19 G N 3.359 112.014 108.800 -0.242 0.000 2.166 19 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 19 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 19 G C 0.953 175.837 174.900 -0.027 0.000 0.986 19 G CA 0.667 45.728 45.100 -0.066 0.000 0.683 19 G HN 2.080 nan 8.290 nan 0.000 0.527 20 G N -2.474 106.309 108.800 -0.027 0.000 2.148 20 G HA2 0.079 4.039 3.960 0.000 0.000 0.254 20 G HA3 0.079 4.039 3.960 0.000 0.000 0.254 20 G C 0.873 175.771 174.900 -0.003 0.000 0.981 20 G CA 1.272 46.366 45.100 -0.011 0.000 0.670 20 G HN 2.280 nan 8.290 nan 0.000 0.528 21 V N 0.899 120.817 119.914 0.007 0.000 2.472 21 V HA 0.847 4.967 4.120 0.000 0.000 0.290 21 V C 0.606 176.703 176.094 0.004 0.000 1.037 21 V CA 0.345 62.592 62.300 -0.089 0.000 0.908 21 V CB 1.652 33.236 31.823 -0.398 0.000 0.985 21 V HN 1.365 nan 8.190 nan 0.000 0.454 22 S N 6.287 121.975 115.700 -0.021 0.000 2.632 22 S HA 0.401 4.871 4.470 0.000 0.000 0.271 22 S C 1.056 175.684 174.600 0.047 0.000 1.260 22 S CA -0.642 57.584 58.200 0.044 0.000 1.010 22 S CB 1.307 64.535 63.200 0.047 0.000 0.965 22 S HN 0.821 nan 8.310 nan 0.000 0.534 23 L N 1.112 122.363 121.223 0.046 0.000 2.012 23 L HA -0.041 4.299 4.340 0.000 0.000 0.210 23 L C -0.622 176.121 176.870 -0.211 0.000 1.073 23 L CA 1.533 56.309 54.840 -0.106 0.000 0.748 23 L CB -1.978 39.806 42.059 -0.458 0.000 0.891 23 L HN 0.537 nan 8.230 nan 0.000 0.431 24 P HA -0.184 nan 4.420 nan 0.000 0.217 24 P C 1.224 178.534 177.300 0.016 0.000 1.148 24 P CA 1.348 64.504 63.100 0.094 0.000 0.828 24 P CB 0.039 31.893 31.700 0.257 0.000 0.783 25 E N -1.919 118.250 120.200 -0.051 0.000 2.106 25 E HA -0.162 4.188 4.350 0.000 0.000 0.192 25 E C 1.927 178.408 176.600 -0.198 0.000 0.984 25 E CA 0.900 57.218 56.400 -0.137 0.000 0.806 25 E CB -0.509 29.114 29.700 -0.128 0.000 0.750 25 E HN 0.358 nan 8.360 nan 0.000 0.458 26 W N 0.387 121.612 121.300 -0.125 0.000 2.381 26 W HA -0.168 4.492 4.660 0.000 0.000 0.301 26 W C 2.215 178.629 176.519 -0.175 0.000 1.205 26 W CA 0.348 57.602 57.345 -0.152 0.000 1.285 26 W CB -0.105 29.271 29.460 -0.141 0.000 1.133 26 W HN -0.087 nan 8.180 nan 0.000 0.521 27 V N -0.518 119.439 119.914 0.072 0.000 2.358 27 V HA -0.356 3.764 4.120 0.000 0.000 0.246 27 V C 2.146 178.182 176.094 -0.096 0.000 1.047 27 V CA 1.734 64.090 62.300 0.094 0.000 1.035 27 V CB -1.173 30.769 31.823 0.198 0.000 0.658 27 V HN 0.443 nan 8.190 nan 0.000 0.452 28 c N 0.138 118.398 118.600 -0.568 0.000 2.432 28 c HA -0.189 4.381 4.570 0.000 0.000 0.277 28 c C 3.036 176.843 174.090 -0.471 0.000 1.249 28 c CA 2.081 57.624 56.329 -1.310 0.000 1.725 28 c CB -1.181 40.430 42.510 -1.498 0.000 2.028 28 c HN 0.646 nan 8.230 nan 0.000 0.477 29 T N 0.674 115.086 114.554 -0.238 0.000 2.708 29 T HA -0.176 4.174 4.350 0.000 0.000 0.266 29 T C 1.820 176.445 174.700 -0.124 0.000 1.037 29 T CA 2.557 64.595 62.100 -0.104 0.000 1.146 29 T CB -0.822 67.969 68.868 -0.128 0.000 0.865 29 T HN 0.866 nan 8.240 nan 0.000 0.435 30 T N 0.340 114.805 114.554 -0.149 0.000 2.915 30 T HA -0.030 4.320 4.350 0.000 0.000 0.269 30 T C 1.708 176.240 174.700 -0.281 0.000 1.071 30 T CA 0.582 62.537 62.100 -0.241 0.000 1.132 30 T CB -0.672 68.011 68.868 -0.309 0.000 0.878 30 T HN 0.338 nan 8.240 nan 0.000 0.479 31 F N 2.151 121.814 119.950 -0.479 0.000 2.146 31 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 31 F C 2.075 177.526 175.800 -0.581 0.000 1.096 31 F CA 1.017 58.499 58.000 -0.864 0.000 1.275 31 F CB -0.458 38.038 39.000 -0.841 0.000 1.008 31 F HN 0.236 nan 8.300 nan 0.000 0.480 32 H N -1.402 117.433 119.070 -0.391 0.000 2.555 32 H HA 0.037 4.593 4.556 0.000 0.000 0.269 32 H C 1.876 177.042 175.328 -0.269 0.000 0.988 32 H CA 1.325 57.166 56.048 -0.345 0.000 1.178 32 H CB 0.098 29.790 29.762 -0.117 0.000 1.373 32 H HN 0.227 nan 8.280 nan 0.000 0.588 33 T N -1.462 112.993 114.554 -0.165 0.000 2.925 33 T HA -0.045 4.305 4.350 0.000 0.000 0.245 33 T C 1.788 176.410 174.700 -0.129 0.000 1.025 33 T CA 1.258 63.310 62.100 -0.079 0.000 1.149 33 T CB 0.122 68.972 68.868 -0.030 0.000 0.866 33 T HN 0.399 nan 8.240 nan 0.000 0.437 34 S N -0.606 114.965 115.700 -0.216 0.000 2.787 34 S HA 0.447 4.917 4.470 0.000 0.000 0.255 34 S C 1.491 175.949 174.600 -0.238 0.000 1.051 34 S CA 0.515 58.611 58.200 -0.173 0.000 1.124 34 S CB 0.494 63.624 63.200 -0.117 0.000 1.104 34 S HN 0.667 nan 8.310 nan 0.000 0.623 35 G N 1.378 109.903 108.800 -0.459 0.000 2.225 35 G HA2 -0.352 3.608 3.960 0.000 0.000 0.267 35 G HA3 -0.352 3.608 3.960 0.000 0.000 0.267 35 G C 0.330 175.081 174.900 -0.248 0.000 1.024 35 G CA 0.271 45.038 45.100 -0.556 0.000 0.784 35 G HN 0.943 nan 8.290 nan 0.000 0.507 36 Y N -2.539 117.716 120.300 -0.076 0.000 4.729 36 Y HA -0.231 4.319 4.550 0.000 0.000 0.239 36 Y C 0.876 176.753 175.900 -0.039 0.000 1.043 36 Y CA 0.461 58.540 58.100 -0.036 0.000 2.045 36 Y CB -1.463 37.031 38.460 0.055 0.000 1.599 36 Y HN 0.529 nan 8.280 nan 0.000 0.655 37 D N 1.404 121.845 120.400 0.068 0.000 2.359 37 D HA 0.185 4.825 4.640 0.000 0.000 0.230 37 D C 1.160 177.481 176.300 0.035 0.000 1.118 37 D CA 0.519 54.549 54.000 0.050 0.000 0.844 37 D CB 1.205 42.019 40.800 0.023 0.000 1.059 37 D HN 0.247 nan 8.370 nan 0.000 0.493 38 T N 0.898 115.480 114.554 0.047 0.000 3.077 38 T HA -0.146 4.204 4.350 0.000 0.000 0.269 38 T C 1.197 175.950 174.700 0.088 0.000 1.146 38 T CA 1.018 63.153 62.100 0.058 0.000 1.091 38 T CB -0.022 68.883 68.868 0.062 0.000 0.892 38 T HN 0.424 nan 8.240 nan 0.000 0.533 39 Q N 0.211 120.055 119.800 0.073 0.000 2.179 39 Q HA 0.558 4.898 4.340 0.000 0.000 0.213 39 Q C 0.534 176.574 176.000 0.067 0.000 0.833 39 Q CA -0.432 55.421 55.803 0.084 0.000 0.990 39 Q CB 0.609 29.386 28.738 0.066 0.000 1.132 39 Q HN 0.669 nan 8.270 nan 0.000 0.493 40 A N 1.365 124.215 122.820 0.050 0.000 2.546 40 A HA 0.289 4.609 4.320 0.000 0.000 0.243 40 A C -0.312 177.280 177.584 0.013 0.000 1.063 40 A CA 0.378 52.427 52.037 0.019 0.000 0.757 40 A CB 0.012 19.014 19.000 0.003 0.000 0.991 40 A HN 0.491 nan 8.150 nan 0.000 0.503 41 I N 2.854 123.399 120.570 -0.041 0.000 2.586 41 I HA 0.487 4.657 4.170 0.000 0.000 0.288 41 I C -1.416 174.622 176.117 -0.133 0.000 1.147 41 I CA -0.537 60.676 61.300 -0.144 0.000 1.047 41 I CB 1.981 39.873 38.000 -0.179 0.000 1.244 41 I HN 0.323 nan 8.210 nan 0.000 0.429 42 V N 7.218 127.043 119.914 -0.148 0.000 2.376 42 V HA 0.399 4.519 4.120 0.000 0.000 0.287 42 V C -0.285 175.747 176.094 -0.104 0.000 1.015 42 V CA -0.459 61.786 62.300 -0.092 0.000 0.834 42 V CB 1.330 33.126 31.823 -0.045 0.000 1.001 42 V HN 0.744 nan 8.190 nan 0.000 0.428 43 Q N 4.247 123.996 119.800 -0.085 0.000 2.290 43 Q HA 0.490 4.830 4.340 0.000 0.000 0.259 43 Q C -0.604 175.379 176.000 -0.028 0.000 0.941 43 Q CA -0.267 55.499 55.803 -0.062 0.000 0.912 43 Q CB 1.352 30.056 28.738 -0.057 0.000 1.244 43 Q HN 0.868 nan 8.270 nan 0.000 0.441 44 N N 1.737 120.431 118.700 -0.011 0.000 2.815 44 N HA 0.196 4.936 4.740 0.000 0.000 0.315 44 N C 0.241 175.753 175.510 0.003 0.000 1.320 44 N CA -0.775 52.274 53.050 -0.003 0.000 0.846 44 N CB 0.515 39.004 38.487 0.003 0.000 1.344 44 N HN 0.532 nan 8.380 nan 0.000 0.593 45 N N 0.309 119.011 118.700 0.004 0.000 2.091 45 N HA -0.182 4.558 4.740 0.000 0.000 0.193 45 N C -0.331 175.184 175.510 0.010 0.000 1.021 45 N CA 1.916 54.969 53.050 0.005 0.000 0.862 45 N CB -0.062 38.427 38.487 0.003 0.000 1.018 45 N HN 0.622 nan 8.380 nan 0.000 0.429 46 D N -2.796 117.613 120.400 0.015 0.000 2.525 46 D HA 0.202 4.842 4.640 0.000 0.000 0.231 46 D C -0.498 175.823 176.300 0.035 0.000 1.216 46 D CA -0.321 53.691 54.000 0.020 0.000 0.813 46 D CB 0.037 40.846 40.800 0.014 0.000 1.108 46 D HN 0.163 nan 8.370 nan 0.000 0.524 47 S N -1.388 114.336 115.700 0.041 0.000 2.618 47 S HA 0.820 5.290 4.470 0.000 0.000 0.277 47 S C -0.684 173.954 174.600 0.063 0.000 1.138 47 S CA -0.620 57.621 58.200 0.068 0.000 0.844 47 S CB 2.337 65.580 63.200 0.072 0.000 1.127 47 S HN -0.094 nan 8.310 nan 0.000 0.474 48 T N 1.264 115.879 114.554 0.102 0.000 2.933 48 T HA 0.569 4.919 4.350 0.000 0.000 0.305 48 T C -1.412 173.338 174.700 0.084 0.000 1.092 48 T CA -0.491 61.622 62.100 0.021 0.000 1.008 48 T CB 1.881 70.722 68.868 -0.044 0.000 1.102 48 T HN 0.710 nan 8.240 nan 0.000 0.469 49 E N 1.057 121.239 120.200 -0.029 0.000 2.183 49 E HA 0.572 4.922 4.350 0.000 0.000 0.271 49 E C -1.453 175.143 176.600 -0.006 0.000 0.919 49 E CA -0.539 55.924 56.400 0.105 0.000 0.781 49 E CB 1.324 31.083 29.700 0.099 0.000 1.140 49 E HN 0.527 nan 8.360 nan 0.000 0.402 50 Y N 1.368 121.772 120.300 0.175 0.000 2.409 50 Y HA 0.560 5.110 4.550 0.000 0.000 0.343 50 Y C 0.828 176.827 175.900 0.165 0.000 0.973 50 Y CA -0.213 58.004 58.100 0.194 0.000 1.064 50 Y CB 2.260 40.913 38.460 0.322 0.000 1.207 50 Y HN 0.772 nan 8.280 nan 0.000 0.452 51 G N 1.415 110.398 108.800 0.304 0.000 2.697 51 G HA2 -0.323 3.637 3.960 0.000 0.000 0.240 51 G HA3 -0.323 3.637 3.960 0.000 0.000 0.240 51 G C 0.423 175.378 174.900 0.092 0.000 1.346 51 G CA 0.047 45.271 45.100 0.207 0.000 0.887 51 G HN 0.799 nan 8.290 nan 0.000 0.569 52 L N -1.028 120.205 121.223 0.017 0.000 2.051 52 L HA 0.057 4.397 4.340 0.000 0.000 0.214 52 L C 2.413 179.077 176.870 -0.344 0.000 1.076 52 L CA 2.976 57.695 54.840 -0.202 0.000 0.758 52 L CB -0.492 41.354 42.059 -0.356 0.000 0.890 52 L HN 0.523 nan 8.230 nan 0.000 0.433 53 F N -1.156 118.783 119.950 -0.017 0.000 2.727 53 F HA 0.188 4.715 4.527 -0.000 0.000 0.302 53 F C 0.818 176.761 175.800 0.239 0.000 1.097 53 F CA -0.410 57.613 58.000 0.039 0.000 1.330 53 F CB -0.102 38.879 39.000 -0.033 0.000 1.084 53 F HN -0.005 nan 8.300 nan 0.000 0.578 54 Q N 1.081 121.044 119.800 0.273 0.000 2.443 54 Q HA -0.210 4.130 4.340 0.000 0.000 0.337 54 Q C -0.270 175.914 176.000 0.306 0.000 1.401 54 Q CA 0.597 56.555 55.803 0.258 0.000 0.943 54 Q CB -1.857 27.011 28.738 0.217 0.000 1.177 54 Q HN 0.480 nan 8.270 nan 0.000 0.394 55 I N 1.583 122.296 120.570 0.238 0.000 2.496 55 I HA -0.010 4.160 4.170 0.000 0.000 0.285 55 I C 1.124 177.469 176.117 0.381 0.000 1.080 55 I CA -0.089 61.318 61.300 0.179 0.000 1.404 55 I CB 0.591 38.464 38.000 -0.211 0.000 1.403 55 I HN 0.307 nan 8.210 nan 0.000 0.539 56 N N 4.587 123.566 118.700 0.464 0.000 2.509 56 N HA 0.085 4.825 4.740 0.000 0.000 0.287 56 N C 0.535 176.285 175.510 0.400 0.000 1.121 56 N CA -0.707 52.601 53.050 0.429 0.000 0.977 56 N CB 0.694 39.380 38.487 0.332 0.000 1.167 56 N HN 0.553 nan 8.380 nan 0.000 0.476 57 N N 1.689 120.592 118.700 0.338 0.000 2.521 57 N HA -0.059 4.681 4.740 0.000 0.000 0.188 57 N C 0.179 175.761 175.510 0.120 0.000 1.146 57 N CA 0.515 53.708 53.050 0.238 0.000 0.893 57 N CB 0.081 38.736 38.487 0.280 0.000 0.975 57 N HN 0.511 nan 8.380 nan 0.000 0.451 58 K N 0.255 120.703 120.400 0.081 0.000 2.262 58 K HA 0.247 4.567 4.320 0.000 0.000 0.200 58 K C 1.438 177.968 176.600 -0.116 0.000 1.049 58 K CA 0.495 56.781 56.287 -0.000 0.000 0.979 58 K CB 0.568 33.069 32.500 0.002 0.000 0.773 58 K HN 0.348 nan 8.250 nan 0.000 0.474 59 I N -2.652 117.769 120.570 -0.247 0.000 3.873 59 I HA 0.009 4.179 4.170 0.000 0.000 0.284 59 I C 1.425 177.186 176.117 -0.593 0.000 1.186 59 I CA 0.036 60.977 61.300 -0.598 0.000 1.362 59 I CB 0.024 37.312 38.000 -1.187 0.000 1.432 59 I HN 0.011 nan 8.210 nan 0.000 0.454 60 W N 1.866 123.184 121.300 0.031 0.000 2.640 60 W HA 0.150 4.810 4.660 -0.000 0.000 0.268 60 W C 1.050 177.623 176.519 0.090 0.000 1.263 60 W CA -0.146 57.223 57.345 0.040 0.000 1.344 60 W CB -0.114 29.359 29.460 0.022 0.000 1.093 60 W HN 0.208 nan 8.180 nan 0.000 0.603 61 c N -1.519 117.241 118.600 0.265 0.000 3.236 61 c HA 0.634 5.204 4.570 0.000 0.000 0.312 61 c C -0.458 173.667 174.090 0.058 0.000 1.374 61 c CA -1.879 54.545 56.329 0.157 0.000 1.455 61 c CB 1.291 43.919 42.510 0.198 0.000 1.834 61 c HN 0.013 nan 8.230 nan 0.000 0.460 62 K N 1.121 121.516 120.400 -0.008 0.000 2.201 62 K HA 0.553 4.873 4.320 0.000 0.000 0.278 62 K C -0.937 175.645 176.600 -0.031 0.000 1.027 62 K CA 0.123 56.403 56.287 -0.013 0.000 0.909 62 K CB 0.744 33.231 32.500 -0.022 0.000 1.062 62 K HN 0.736 nan 8.250 nan 0.000 0.465 63 D N 0.831 121.242 120.400 0.017 0.000 2.493 63 D HA 0.171 4.811 4.640 0.000 0.000 0.239 63 D C -0.018 176.308 176.300 0.044 0.000 1.049 63 D CA -0.424 53.605 54.000 0.049 0.000 1.008 63 D CB 1.738 42.613 40.800 0.124 0.000 1.398 63 D HN 0.370 nan 8.370 nan 0.000 0.513 64 D N -0.220 120.213 120.400 0.056 0.000 2.323 64 D HA -0.051 4.589 4.640 0.000 0.000 0.209 64 D C 1.306 177.627 176.300 0.035 0.000 0.973 64 D CA 0.619 54.641 54.000 0.037 0.000 0.874 64 D CB 0.393 41.216 40.800 0.039 0.000 0.930 64 D HN 0.363 nan 8.370 nan 0.000 0.521 65 Q N -0.163 119.672 119.800 0.058 0.000 2.123 65 Q HA 0.026 4.366 4.340 0.000 0.000 0.196 65 Q C -0.123 175.896 176.000 0.032 0.000 0.958 65 Q CA 0.703 56.535 55.803 0.048 0.000 0.841 65 Q CB 0.462 29.244 28.738 0.074 0.000 0.915 65 Q HN -0.005 nan 8.270 nan 0.000 0.455 66 N N 0.639 119.367 118.700 0.046 0.000 2.746 66 N HA 0.197 4.937 4.740 0.000 0.000 0.250 66 N C -2.396 173.138 175.510 0.040 0.000 1.146 66 N CA -1.086 51.985 53.050 0.036 0.000 0.828 66 N CB 1.836 40.355 38.487 0.053 0.000 1.158 66 N HN 0.165 nan 8.380 nan 0.000 0.519 67 P HA -0.001 nan 4.420 nan 0.000 0.225 67 P C 0.573 177.964 177.300 0.151 0.000 1.156 67 P CA 0.970 64.099 63.100 0.049 0.000 0.787 67 P CB 0.352 32.055 31.700 0.004 0.000 0.802 68 H N -1.089 117.975 119.070 -0.010 0.000 2.567 68 H HA 0.239 4.795 4.556 -0.000 0.000 0.294 68 H C 0.382 175.692 175.328 -0.029 0.000 1.050 68 H CA -0.696 55.341 56.048 -0.018 0.000 1.168 68 H CB -0.911 28.840 29.762 -0.017 0.000 1.422 68 H HN 0.009 nan 8.280 nan 0.000 0.562 69 S N 0.110 115.859 115.700 0.081 0.000 2.560 69 S HA -0.004 4.466 4.470 0.000 0.000 0.284 69 S C 1.602 176.184 174.600 -0.030 0.000 1.327 69 S CA 0.139 58.346 58.200 0.012 0.000 1.055 69 S CB 0.664 63.874 63.200 0.015 0.000 0.868 69 S HN 0.526 nan 8.310 nan 0.000 0.506 70 S N 3.649 119.297 115.700 -0.087 0.000 2.419 70 S HA -0.154 4.316 4.470 0.000 0.000 0.233 70 S C 1.016 175.566 174.600 -0.083 0.000 1.016 70 S CA 1.045 59.180 58.200 -0.109 0.000 0.974 70 S CB -0.899 62.194 63.200 -0.178 0.000 0.786 70 S HN 1.099 nan 8.310 nan 0.000 0.492 71 N N 0.353 119.012 118.700 -0.069 0.000 2.725 71 N HA -0.155 4.585 4.740 0.000 0.000 0.251 71 N C 0.274 175.795 175.510 0.019 0.000 1.031 71 N CA 0.621 53.668 53.050 -0.006 0.000 0.720 71 N CB -1.767 36.720 38.487 0.000 0.000 0.930 71 N HN 0.306 nan 8.380 nan 0.000 0.543 72 I N -0.537 120.033 120.570 -0.000 0.000 2.185 72 I HA -0.303 3.867 4.170 0.000 0.000 0.246 72 I C 2.266 178.474 176.117 0.152 0.000 1.088 72 I CA 0.988 62.331 61.300 0.071 0.000 1.347 72 I CB -1.376 36.686 38.000 0.104 0.000 1.041 72 I HN 0.592 nan 8.210 nan 0.000 0.415 73 c N 0.292 119.028 118.600 0.226 0.000 2.576 73 c HA 0.091 4.661 4.570 0.000 0.000 0.267 73 c C 1.294 175.444 174.090 0.100 0.000 1.364 73 c CA -0.377 56.062 56.329 0.184 0.000 1.723 73 c CB -2.431 40.243 42.510 0.274 0.000 1.778 73 c HN 0.651 nan 8.230 nan 0.000 0.572 74 N N 0.971 119.711 118.700 0.066 0.000 2.650 74 N HA -0.223 4.517 4.740 0.000 0.000 0.272 74 N C -0.696 174.807 175.510 -0.011 0.000 1.058 74 N CA 0.522 53.583 53.050 0.019 0.000 0.765 74 N CB -0.664 37.829 38.487 0.011 0.000 0.902 74 N HN 0.733 nan 8.380 nan 0.000 0.551 75 I N 0.216 120.766 120.570 -0.034 0.000 2.947 75 I HA 0.213 4.383 4.170 0.000 0.000 0.301 75 I C -0.532 175.481 176.117 -0.173 0.000 1.453 75 I CA -0.613 60.614 61.300 -0.122 0.000 0.984 75 I CB 1.992 39.879 38.000 -0.188 0.000 1.333 75 I HN 0.247 nan 8.210 nan 0.000 0.475 76 S N 3.758 119.324 115.700 -0.223 0.000 2.537 76 S HA 0.197 4.667 4.470 0.000 0.000 0.275 76 S C 1.007 175.356 174.600 -0.418 0.000 1.272 76 S CA -0.596 57.466 58.200 -0.229 0.000 1.050 76 S CB 1.183 64.286 63.200 -0.162 0.000 0.961 76 S HN 0.803 nan 8.310 nan 0.000 0.496 77 c N 2.386 120.725 118.600 -0.435 0.000 2.398 77 c HA -0.136 4.434 4.570 0.000 0.000 0.279 77 c C 2.282 175.936 174.090 -0.727 0.000 1.250 77 c CA 1.310 57.214 56.329 -0.709 0.000 1.786 77 c CB -1.674 40.135 42.510 -1.169 0.000 2.018 77 c HN 1.054 nan 8.230 nan 0.000 0.494 78 D N 0.557 120.696 120.400 -0.434 0.000 2.350 78 D HA -0.115 4.525 4.640 0.000 0.000 0.216 78 D C 1.660 177.867 176.300 -0.156 0.000 0.968 78 D CA 0.816 54.722 54.000 -0.156 0.000 0.894 78 D CB -0.527 40.258 40.800 -0.025 0.000 0.909 78 D HN 0.208 nan 8.370 nan 0.000 0.520 79 K N -0.124 120.067 120.400 -0.349 0.000 2.515 79 K HA 0.006 4.326 4.320 0.000 0.000 0.196 79 K C 0.981 177.463 176.600 -0.196 0.000 1.038 79 K CA 0.263 56.368 56.287 -0.303 0.000 0.967 79 K CB -0.524 31.720 32.500 -0.428 0.000 0.780 79 K HN 0.420 nan 8.250 nan 0.000 0.483 80 F N -0.328 119.628 119.950 0.009 0.000 2.765 80 F HA 0.121 4.648 4.527 0.000 0.000 0.302 80 F C 1.401 177.273 175.800 0.119 0.000 1.111 80 F CA -0.167 57.877 58.000 0.073 0.000 1.359 80 F CB 0.174 39.237 39.000 0.105 0.000 1.097 80 F HN -0.143 nan 8.300 nan 0.000 0.577 81 L N -0.413 120.957 121.223 0.245 0.000 2.616 81 L HA 0.092 4.432 4.340 0.000 0.000 0.229 81 L C 0.525 177.472 176.870 0.127 0.000 1.110 81 L CA -0.357 54.604 54.840 0.201 0.000 0.884 81 L CB -0.457 41.724 42.059 0.204 0.000 1.115 81 L HN 0.042 nan 8.230 nan 0.000 0.481 82 D N -1.295 119.167 120.400 0.103 0.000 2.433 82 D HA -0.009 4.631 4.640 0.000 0.000 0.255 82 D C 0.378 176.721 176.300 0.072 0.000 1.226 82 D CA -0.398 53.643 54.000 0.069 0.000 1.015 82 D CB 0.646 41.472 40.800 0.043 0.000 1.091 82 D HN -0.140 nan 8.370 nan 0.000 0.527 83 D N -1.373 119.058 120.400 0.051 0.000 2.323 83 D HA -0.058 4.582 4.640 0.000 0.000 0.209 83 D C -0.112 176.214 176.300 0.042 0.000 0.973 83 D CA 0.447 54.473 54.000 0.045 0.000 0.874 83 D CB -0.165 40.654 40.800 0.032 0.000 0.930 83 D HN 0.414 nan 8.370 nan 0.000 0.521 84 D N 0.930 121.356 120.400 0.042 0.000 2.352 84 D HA 0.054 4.694 4.640 0.000 0.000 0.245 84 D C 1.011 177.346 176.300 0.058 0.000 1.224 84 D CA -0.185 53.837 54.000 0.036 0.000 0.879 84 D CB 0.607 41.421 40.800 0.024 0.000 1.057 84 D HN 0.002 nan 8.370 nan 0.000 0.491 85 L N 3.172 124.427 121.223 0.053 0.000 2.650 85 L HA -0.010 4.330 4.340 0.000 0.000 0.235 85 L C 1.886 178.784 176.870 0.045 0.000 1.149 85 L CA 0.104 54.989 54.840 0.075 0.000 0.887 85 L CB -0.334 41.763 42.059 0.063 0.000 1.021 85 L HN 0.363 nan 8.230 nan 0.000 0.441 86 T N -0.657 113.913 114.554 0.026 0.000 2.746 86 T HA -0.169 4.181 4.350 0.000 0.000 0.267 86 T C 1.439 176.146 174.700 0.011 0.000 1.039 86 T CA 1.453 63.551 62.100 -0.003 0.000 1.142 86 T CB -0.081 68.783 68.868 -0.006 0.000 0.866 86 T HN 0.423 nan 8.240 nan 0.000 0.444 87 D N 1.566 122.005 120.400 0.066 0.000 2.084 87 D HA -0.113 4.527 4.640 0.000 0.000 0.194 87 D C 1.823 178.272 176.300 0.248 0.000 0.990 87 D CA 1.373 55.449 54.000 0.127 0.000 0.826 87 D CB -0.439 40.421 40.800 0.100 0.000 0.971 87 D HN 0.397 nan 8.370 nan 0.000 0.453 88 D N 1.041 121.606 120.400 0.276 0.000 2.116 88 D HA -0.141 4.499 4.640 0.000 0.000 0.193 88 D C 2.207 178.343 176.300 -0.274 0.000 0.998 88 D CA 0.688 54.707 54.000 0.033 0.000 0.836 88 D CB -0.390 40.493 40.800 0.138 0.000 0.951 88 D HN 0.269 nan 8.370 nan 0.000 0.449 89 I N 0.390 120.814 120.570 -0.243 0.000 2.286 89 I HA -0.211 3.959 4.170 0.000 0.000 0.248 89 I C 2.383 178.280 176.117 -0.366 0.000 1.115 89 I CA 0.693 61.747 61.300 -0.411 0.000 1.392 89 I CB -0.272 37.547 38.000 -0.301 0.000 1.065 89 I HN 0.110 nan 8.210 nan 0.000 0.418 90 M N 0.299 119.775 119.600 -0.206 0.000 2.117 90 M HA -0.259 4.221 4.480 0.000 0.000 0.262 90 M C 2.507 178.706 176.300 -0.169 0.000 1.065 90 M CA 1.967 57.169 55.300 -0.163 0.000 1.114 90 M CB -1.017 31.544 32.600 -0.066 0.000 1.361 90 M HN 0.418 nan 8.290 nan 0.000 0.408 91 c N 0.280 118.799 118.600 -0.135 0.000 2.466 91 c HA -0.051 4.519 4.570 0.000 0.000 0.278 91 c C 2.757 176.646 174.090 -0.335 0.000 1.288 91 c CA 0.981 57.225 56.329 -0.142 0.000 1.722 91 c CB -1.011 41.481 42.510 -0.029 0.000 2.017 91 c HN 0.479 nan 8.230 nan 0.000 0.488 92 V N 1.156 120.786 119.914 -0.474 0.000 2.490 92 V HA -0.211 3.909 4.120 0.000 0.000 0.250 92 V C 2.547 178.418 176.094 -0.371 0.000 1.061 92 V CA 1.991 63.990 62.300 -0.501 0.000 1.064 92 V CB -0.665 30.579 31.823 -0.965 0.000 0.670 92 V HN 0.567 nan 8.190 nan 0.000 0.461 93 K N -0.443 119.683 120.400 -0.457 0.000 2.097 93 K HA -0.148 4.172 4.320 0.000 0.000 0.206 93 K C 2.316 178.810 176.600 -0.178 0.000 1.049 93 K CA 0.900 56.876 56.287 -0.518 0.000 0.933 93 K CB -0.154 31.908 32.500 -0.730 0.000 0.717 93 K HN 0.305 nan 8.250 nan 0.000 0.442 94 K N 1.091 121.391 120.400 -0.166 0.000 2.002 94 K HA -0.082 4.238 4.320 0.000 0.000 0.209 94 K C 2.134 178.663 176.600 -0.119 0.000 1.048 94 K CA 1.194 57.442 56.287 -0.065 0.000 0.930 94 K CB -0.359 32.127 32.500 -0.022 0.000 0.714 94 K HN 0.158 nan 8.250 nan 0.000 0.438 95 I N 1.345 121.672 120.570 -0.406 0.000 2.208 95 I HA -0.300 3.870 4.170 0.000 0.000 0.245 95 I C 2.394 178.365 176.117 -0.243 0.000 1.097 95 I CA 0.976 61.854 61.300 -0.703 0.000 1.363 95 I CB -0.255 37.073 38.000 -1.120 0.000 1.051 95 I HN 0.103 nan 8.210 nan 0.000 0.413 96 L N 0.257 121.463 121.223 -0.029 0.000 2.017 96 L HA -0.244 4.096 4.340 0.000 0.000 0.208 96 L C 2.219 179.168 176.870 0.131 0.000 1.073 96 L CA 1.699 56.627 54.840 0.145 0.000 0.745 96 L CB -0.844 41.407 42.059 0.320 0.000 0.894 96 L HN 0.304 nan 8.230 nan 0.000 0.432 97 D N -0.045 120.440 120.400 0.141 0.000 2.117 97 D HA -0.161 4.479 4.640 0.000 0.000 0.197 97 D C 2.221 178.571 176.300 0.084 0.000 0.987 97 D CA 1.129 55.201 54.000 0.121 0.000 0.829 97 D CB 0.020 40.897 40.800 0.128 0.000 0.961 97 D HN 0.256 nan 8.370 nan 0.000 0.460 98 K N 0.008 120.458 120.400 0.084 0.000 2.076 98 K HA 0.042 4.362 4.320 0.000 0.000 0.204 98 K C 1.940 178.596 176.600 0.094 0.000 1.051 98 K CA 0.611 56.962 56.287 0.107 0.000 0.949 98 K CB 0.428 33.048 32.500 0.200 0.000 0.726 98 K HN 0.117 nan 8.250 nan 0.000 0.443 99 V N -0.984 118.972 119.914 0.069 0.000 3.137 99 V HA 0.247 4.367 4.120 0.000 0.000 0.236 99 V C 0.719 176.863 176.094 0.084 0.000 1.260 99 V CA 0.474 62.824 62.300 0.084 0.000 1.244 99 V CB 0.738 32.625 31.823 0.107 0.000 1.016 99 V HN 0.502 nan 8.190 nan 0.000 0.477 100 G N 0.122 108.966 108.800 0.073 0.000 2.440 100 G HA2 -0.018 3.942 3.960 0.000 0.000 0.684 100 G HA3 -0.018 3.942 3.960 0.000 0.000 0.684 100 G C -0.097 174.899 174.900 0.160 0.000 1.309 100 G CA -0.118 45.043 45.100 0.102 0.000 0.931 100 G HN 0.077 nan 8.290 nan 0.000 0.612 101 I N 0.413 121.050 120.570 0.111 0.000 2.361 101 I HA -0.019 4.151 4.170 0.000 0.000 0.251 101 I C 1.837 178.068 176.117 0.190 0.000 1.133 101 I CA 1.572 62.914 61.300 0.070 0.000 1.413 101 I CB -0.282 37.456 38.000 -0.436 0.000 1.073 101 I HN 0.466 nan 8.210 nan 0.000 0.424 102 N N -0.423 118.373 118.700 0.160 0.000 2.501 102 N HA -0.152 4.588 4.740 0.000 0.000 0.195 102 N C 1.348 176.960 175.510 0.169 0.000 1.213 102 N CA 0.316 53.489 53.050 0.205 0.000 0.864 102 N CB -0.502 38.081 38.487 0.160 0.000 0.999 102 N HN 0.563 nan 8.380 nan 0.000 0.454 103 Y N -0.142 120.172 120.300 0.025 0.000 2.352 103 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 103 Y C 0.330 176.105 175.900 -0.208 0.000 1.136 103 Y CA 0.683 58.682 58.100 -0.168 0.000 1.227 103 Y CB 0.126 38.330 38.460 -0.427 0.000 0.991 103 Y HN 0.017 nan 8.280 nan 0.000 0.545 104 W N 2.439 123.768 121.300 0.047 0.000 2.357 104 W HA 0.197 4.857 4.660 -0.000 0.000 0.317 104 W C 0.496 177.008 176.519 -0.012 0.000 1.101 104 W CA -0.718 56.622 57.345 -0.008 0.000 1.380 104 W CB 0.830 30.350 29.460 0.100 0.000 1.266 104 W HN 0.131 nan 8.180 nan 0.000 0.419 105 L N 3.366 124.636 121.223 0.078 0.000 2.187 105 L HA -0.234 4.106 4.340 0.000 0.000 0.213 105 L C 2.418 179.318 176.870 0.050 0.000 1.100 105 L CA 1.302 56.166 54.840 0.039 0.000 0.765 105 L CB -0.714 41.331 42.059 -0.023 0.000 0.904 105 L HN 0.465 nan 8.230 nan 0.000 0.437 106 A N -1.003 121.870 122.820 0.089 0.000 1.969 106 A HA -0.243 4.077 4.320 0.000 0.000 0.218 106 A C 2.269 179.848 177.584 -0.008 0.000 1.169 106 A CA 1.346 53.387 52.037 0.006 0.000 0.635 106 A CB -0.781 18.248 19.000 0.048 0.000 0.810 106 A HN 0.507 nan 8.150 nan 0.000 0.445 107 H N 0.098 119.170 119.070 0.003 0.000 2.293 107 H HA -0.148 4.408 4.556 0.000 0.000 0.300 107 H C 2.143 177.435 175.328 -0.060 0.000 1.082 107 H CA 2.134 58.144 56.048 -0.063 0.000 1.308 107 H CB 0.003 29.729 29.762 -0.060 0.000 1.375 107 H HN 0.434 nan 8.280 nan 0.000 0.495 108 K N 0.873 121.225 120.400 -0.081 0.000 2.026 108 K HA -0.034 4.286 4.320 0.000 0.000 0.208 108 K C 2.321 178.838 176.600 -0.139 0.000 1.048 108 K CA 1.553 57.772 56.287 -0.114 0.000 0.929 108 K CB -0.534 31.975 32.500 0.015 0.000 0.713 108 K HN 0.272 nan 8.250 nan 0.000 0.439 109 A N -0.071 122.686 122.820 -0.105 0.000 1.898 109 A HA 0.028 4.348 4.320 0.000 0.000 0.216 109 A C 1.814 179.319 177.584 -0.132 0.000 1.181 109 A CA 1.684 53.659 52.037 -0.104 0.000 0.620 109 A CB -0.218 18.725 19.000 -0.094 0.000 0.819 109 A HN 0.333 nan 8.150 nan 0.000 0.442 110 L N -2.771 118.344 121.223 -0.180 0.000 3.174 110 L HA 0.177 4.517 4.340 0.000 0.000 0.283 110 L C 0.347 177.136 176.870 -0.135 0.000 1.187 110 L CA -0.192 54.552 54.840 -0.160 0.000 1.018 110 L CB 0.978 42.856 42.059 -0.302 0.000 1.433 110 L HN 0.279 nan 8.230 nan 0.000 0.593 111 c N -0.993 117.454 118.600 -0.255 0.000 2.849 111 c HA 0.285 4.855 4.570 0.000 0.000 0.271 111 c C 1.786 175.631 174.090 -0.408 0.000 1.519 111 c CA -0.225 55.935 56.329 -0.281 0.000 1.783 111 c CB -0.525 41.836 42.510 -0.248 0.000 2.869 111 c HN 0.305 nan 8.230 nan 0.000 0.527 112 S N 1.165 116.628 115.700 -0.396 0.000 2.539 112 S HA 0.103 4.573 4.470 0.000 0.000 0.221 112 S C 0.429 174.964 174.600 -0.108 0.000 0.987 112 S CA -0.046 57.961 58.200 -0.321 0.000 0.929 112 S CB 0.129 63.128 63.200 -0.335 0.000 0.832 112 S HN 0.912 nan 8.310 nan 0.000 0.492 113 E N -0.033 120.135 120.200 -0.053 0.000 2.447 113 E HA 0.529 4.879 4.350 0.000 0.000 0.279 113 E C -1.351 175.291 176.600 0.071 0.000 1.053 113 E CA -1.102 55.304 56.400 0.010 0.000 0.840 113 E CB 0.544 30.242 29.700 -0.003 0.000 1.409 113 E HN -0.156 nan 8.360 nan 0.000 0.461 114 K N 0.636 121.081 120.400 0.076 0.000 3.257 114 K HA -0.169 4.151 4.320 0.000 0.000 0.270 114 K C 0.393 177.099 176.600 0.176 0.000 0.984 114 K CA 0.671 57.015 56.287 0.096 0.000 0.739 114 K CB -1.563 30.989 32.500 0.087 0.000 1.351 114 K HN 0.538 nan 8.250 nan 0.000 0.463 115 L N -0.678 120.658 121.223 0.188 0.000 2.591 115 L HA -0.029 4.311 4.340 0.000 0.000 0.228 115 L C 1.893 178.905 176.870 0.237 0.000 1.133 115 L CA 0.277 55.308 54.840 0.318 0.000 0.880 115 L CB -0.125 42.075 42.059 0.234 0.000 1.033 115 L HN 0.291 nan 8.230 nan 0.000 0.450 116 D N 1.094 121.552 120.400 0.096 0.000 2.123 116 D HA -0.277 4.363 4.640 0.000 0.000 0.196 116 D C 2.257 178.522 176.300 -0.059 0.000 0.992 116 D CA 1.477 55.494 54.000 0.029 0.000 0.833 116 D CB 0.172 40.969 40.800 -0.005 0.000 0.954 116 D HN 0.492 nan 8.370 nan 0.000 0.455 117 Q N -1.083 118.575 119.800 -0.236 0.000 2.437 117 Q HA -0.121 4.219 4.340 0.000 0.000 0.210 117 Q C 1.038 176.714 176.000 -0.540 0.000 0.972 117 Q CA 0.775 56.299 55.803 -0.466 0.000 0.903 117 Q CB -0.552 27.760 28.738 -0.710 0.000 0.967 117 Q HN 0.496 nan 8.270 nan 0.000 0.486 118 W N 0.960 122.305 121.300 0.075 0.000 3.278 118 W HA 0.373 5.034 4.660 -0.000 0.000 0.308 118 W C 0.130 176.822 176.519 0.289 0.000 1.253 118 W CA -0.887 56.545 57.345 0.145 0.000 1.759 118 W CB 0.492 30.034 29.460 0.136 0.000 1.093 118 W HN -0.008 nan 8.180 nan 0.000 0.648 119 L N 0.944 122.359 121.223 0.320 0.000 2.417 119 L HA 0.247 4.587 4.340 0.000 0.000 0.268 119 L C 0.047 176.913 176.870 -0.006 0.000 1.158 119 L CA -0.274 54.733 54.840 0.278 0.000 0.819 119 L CB 0.912 43.045 42.059 0.123 0.000 1.112 119 L HN -0.095 nan 8.230 nan 0.000 0.458 120 c N 3.579 121.887 118.600 -0.486 0.000 2.478 120 c HA 0.823 5.393 4.570 0.000 0.000 0.334 120 c C 0.039 173.787 174.090 -0.571 0.000 1.106 120 c CA -0.003 55.949 56.329 -0.629 0.000 1.363 120 c CB 0.054 41.995 42.510 -0.949 0.000 1.941 120 c HN 0.975 nan 8.230 nan 0.000 0.436 121 E N 0.000 120.027 120.200 -0.289 0.000 2.725 121 E HA 0.000 4.350 4.350 0.000 0.000 0.291 121 E CA 0.000 56.283 56.400 -0.195 0.000 0.976 121 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440