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_F DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.630 176.600 0.049 0.000 1.382 1 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 Q N 1.715 121.547 119.800 0.054 0.000 2.421 2 Q HA 0.403 4.743 4.340 -0.000 0.000 0.242 2 Q C -1.167 174.876 176.000 0.072 0.000 1.024 2 Q CA -0.229 55.622 55.803 0.080 0.000 0.891 2 Q CB 0.523 29.309 28.738 0.080 0.000 1.222 2 Q HN 0.511 nan 8.270 nan 0.000 0.483 3 L N 1.741 123.004 121.223 0.068 0.000 2.479 3 L HA 0.589 4.929 4.340 -0.000 0.000 0.249 3 L C 0.775 177.615 176.870 -0.049 0.000 1.178 3 L CA -0.676 54.152 54.840 -0.021 0.000 0.811 3 L CB 0.837 42.835 42.059 -0.102 0.000 1.187 3 L HN 0.661 nan 8.230 nan 0.000 0.480 4 T N -3.625 110.828 114.554 -0.169 0.000 2.940 4 T HA 0.273 4.623 4.350 -0.000 0.000 0.288 4 T C 0.596 175.032 174.700 -0.440 0.000 1.045 4 T CA -0.876 61.120 62.100 -0.173 0.000 1.018 4 T CB 2.073 70.912 68.868 -0.048 0.000 1.151 4 T HN 0.609 nan 8.240 nan 0.000 0.529 5 K N -0.210 120.016 120.400 -0.290 0.000 2.032 5 K HA -0.180 4.140 4.320 -0.000 0.000 0.218 5 K C 1.931 178.476 176.600 -0.091 0.000 1.054 5 K CA 2.384 58.557 56.287 -0.190 0.000 0.941 5 K CB -0.796 31.742 32.500 0.064 0.000 0.720 5 K HN 0.712 nan 8.250 nan 0.000 0.449 6 c N 0.848 119.411 118.600 -0.062 0.000 2.481 6 c HA 0.054 4.624 4.570 -0.000 0.000 0.275 6 c C 2.133 176.232 174.090 0.015 0.000 1.419 6 c CA 0.262 56.577 56.329 -0.023 0.000 1.773 6 c CB -0.844 41.610 42.510 -0.092 0.000 1.862 6 c HN 0.564 nan 8.230 nan 0.000 0.530 7 E N 0.488 120.657 120.200 -0.053 0.000 2.072 7 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 7 E C 2.163 178.737 176.600 -0.043 0.000 0.982 7 E CA 0.975 57.349 56.400 -0.043 0.000 0.803 7 E CB -0.054 29.602 29.700 -0.073 0.000 0.755 7 E HN 0.413 nan 8.360 nan 0.000 0.453 8 V N 1.056 120.892 119.914 -0.131 0.000 2.407 8 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 8 V C 1.945 178.031 176.094 -0.012 0.000 1.055 8 V CA 1.602 63.819 62.300 -0.137 0.000 1.049 8 V CB -0.466 31.171 31.823 -0.311 0.000 0.662 8 V HN 0.259 nan 8.190 nan 0.000 0.455 9 F N 1.132 121.034 119.950 -0.079 0.000 2.126 9 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 9 F C 2.566 178.359 175.800 -0.011 0.000 1.096 9 F CA 1.864 59.858 58.000 -0.010 0.000 1.255 9 F CB -0.078 38.925 39.000 0.006 0.000 0.997 9 F HN 0.016 nan 8.300 nan 0.000 0.479 10 R N 0.103 120.738 120.500 0.226 0.000 2.062 10 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 10 R C 2.017 178.328 176.300 0.018 0.000 1.128 10 R CA 1.572 57.750 56.100 0.129 0.000 0.960 10 R CB -0.573 29.788 30.300 0.102 0.000 0.855 10 R HN 0.351 nan 8.270 nan 0.000 0.432 11 E N 0.696 120.891 120.200 -0.008 0.000 2.409 11 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 11 E C 1.073 177.635 176.600 -0.063 0.000 1.024 11 E CA 0.638 57.017 56.400 -0.034 0.000 0.861 11 E CB 0.168 29.845 29.700 -0.037 0.000 0.788 11 E HN 0.354 nan 8.360 nan 0.000 0.521 12 L N 0.466 121.631 121.223 -0.096 0.000 2.741 12 L HA 0.130 4.470 4.340 -0.000 0.000 0.237 12 L C 1.785 178.561 176.870 -0.155 0.000 1.178 12 L CA -0.234 54.522 54.840 -0.139 0.000 0.973 12 L CB 0.071 42.030 42.059 -0.167 0.000 1.255 12 L HN -0.067 nan 8.230 nan 0.000 0.498 13 K N 1.377 121.704 120.400 -0.120 0.000 2.077 13 K HA -0.243 4.077 4.320 -0.000 0.000 0.213 13 K C 1.370 177.922 176.600 -0.081 0.000 1.051 13 K CA 1.924 58.152 56.287 -0.099 0.000 0.929 13 K CB -0.093 32.379 32.500 -0.048 0.000 0.715 13 K HN 0.226 nan 8.250 nan 0.000 0.451 14 D N -0.189 120.158 120.400 -0.088 0.000 2.392 14 D HA -0.089 4.551 4.640 -0.000 0.000 0.228 14 D C 1.274 177.514 176.300 -0.101 0.000 1.003 14 D CA 0.636 54.583 54.000 -0.087 0.000 0.917 14 D CB 0.155 40.892 40.800 -0.105 0.000 0.890 14 D HN 0.299 nan 8.370 nan 0.000 0.532 15 L N 0.048 121.202 121.223 -0.115 0.000 2.585 15 L HA 0.063 4.403 4.340 -0.000 0.000 0.226 15 L C 1.064 178.005 176.870 0.117 0.000 1.113 15 L CA -0.173 54.628 54.840 -0.065 0.000 0.876 15 L CB 0.182 42.061 42.059 -0.300 0.000 1.072 15 L HN -0.226 nan 8.230 nan 0.000 0.468 16 K N 0.944 121.376 120.400 0.052 0.000 2.405 16 K HA 0.016 4.336 4.320 -0.000 0.000 0.273 16 K C 1.239 177.902 176.600 0.105 0.000 1.116 16 K CA 0.999 57.326 56.287 0.066 0.000 1.155 16 K CB 0.006 32.509 32.500 0.006 0.000 0.858 16 K HN 0.271 nan 8.250 nan 0.000 0.477 17 G N 3.462 112.329 108.800 0.112 0.000 2.304 17 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.252 17 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.252 17 G C -0.082 174.872 174.900 0.091 0.000 1.014 17 G CA 0.388 45.537 45.100 0.081 0.000 0.619 17 G HN 0.736 nan 8.290 nan 0.000 0.525 18 Y N 1.942 122.272 120.300 0.051 0.000 2.802 18 Y HA 0.300 4.849 4.550 -0.000 0.000 0.333 18 Y C 1.635 177.566 175.900 0.051 0.000 1.244 18 Y CA 1.645 59.772 58.100 0.045 0.000 1.558 18 Y CB 0.303 38.787 38.460 0.040 0.000 1.233 18 Y HN 1.465 nan 8.280 nan 0.000 0.547 19 G N 3.418 111.919 108.800 -0.499 0.000 2.155 19 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.257 19 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.257 19 G C 0.914 175.732 174.900 -0.137 0.000 0.983 19 G CA 0.655 45.580 45.100 -0.292 0.000 0.676 19 G HN 2.108 nan 8.290 nan 0.000 0.528 20 G N -2.680 106.058 108.800 -0.103 0.000 2.147 20 G HA2 0.048 4.008 3.960 -0.000 0.000 0.244 20 G HA3 0.048 4.008 3.960 -0.000 0.000 0.244 20 G C 0.184 175.047 174.900 -0.062 0.000 1.005 20 G CA 0.519 45.580 45.100 -0.065 0.000 0.713 20 G HN 1.675 nan 8.290 nan 0.000 0.515 21 V N 1.688 121.567 119.914 -0.058 0.000 2.384 21 V HA 0.668 4.788 4.120 -0.000 0.000 0.287 21 V C 0.923 176.996 176.094 -0.035 0.000 1.020 21 V CA -0.185 62.031 62.300 -0.140 0.000 0.850 21 V CB 1.483 33.077 31.823 -0.382 0.000 0.987 21 V HN 0.850 nan 8.190 nan 0.000 0.436 22 S N 5.029 120.711 115.700 -0.029 0.000 2.614 22 S HA 0.447 4.917 4.470 -0.000 0.000 0.265 22 S C 1.125 175.758 174.600 0.056 0.000 1.303 22 S CA -0.651 57.568 58.200 0.031 0.000 1.000 22 S CB 0.929 64.155 63.200 0.043 0.000 0.935 22 S HN 0.510 nan 8.310 nan 0.000 0.551 23 L N 0.751 121.992 121.223 0.031 0.000 2.046 23 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 23 L C -0.676 176.219 176.870 0.041 0.000 1.077 23 L CA 1.322 56.126 54.840 -0.061 0.000 0.747 23 L CB -1.795 39.966 42.059 -0.497 0.000 0.896 23 L HN 0.523 nan 8.230 nan 0.000 0.432 24 P HA -0.178 nan 4.420 nan 0.000 0.216 24 P C 1.281 178.638 177.300 0.095 0.000 1.150 24 P CA 1.300 64.555 63.100 0.259 0.000 0.837 24 P CB 0.075 31.944 31.700 0.283 0.000 0.786 25 E N -1.892 118.317 120.200 0.015 0.000 2.072 25 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 25 E C 1.912 178.429 176.600 -0.139 0.000 0.985 25 E CA 1.016 57.355 56.400 -0.102 0.000 0.801 25 E CB -0.449 29.189 29.700 -0.104 0.000 0.750 25 E HN 0.355 nan 8.360 nan 0.000 0.452 26 W N 0.050 121.313 121.300 -0.061 0.000 2.409 26 W HA -0.148 4.512 4.660 -0.000 0.000 0.299 26 W C 2.212 178.668 176.519 -0.106 0.000 1.203 26 W CA 0.235 57.521 57.345 -0.099 0.000 1.298 26 W CB -0.059 29.346 29.460 -0.091 0.000 1.127 26 W HN -0.085 nan 8.180 nan 0.000 0.528 27 V N -0.405 119.618 119.914 0.181 0.000 2.343 27 V HA -0.375 3.745 4.120 -0.000 0.000 0.247 27 V C 2.127 178.185 176.094 -0.060 0.000 1.051 27 V CA 1.779 64.187 62.300 0.180 0.000 1.036 27 V CB -1.200 30.813 31.823 0.316 0.000 0.654 27 V HN 0.448 nan 8.190 nan 0.000 0.451 28 c N -0.063 118.216 118.600 -0.536 0.000 2.432 28 c HA -0.172 4.398 4.570 -0.000 0.000 0.277 28 c C 3.026 176.839 174.090 -0.461 0.000 1.249 28 c CA 1.986 57.567 56.329 -1.247 0.000 1.725 28 c CB -1.161 40.447 42.510 -1.503 0.000 2.028 28 c HN 0.645 nan 8.230 nan 0.000 0.477 29 T N 0.754 115.194 114.554 -0.190 0.000 2.708 29 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 29 T C 1.870 176.590 174.700 0.033 0.000 1.037 29 T CA 2.599 64.689 62.100 -0.015 0.000 1.146 29 T CB -0.795 68.059 68.868 -0.023 0.000 0.865 29 T HN 0.865 nan 8.240 nan 0.000 0.435 30 T N 0.800 115.387 114.554 0.055 0.000 2.788 30 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 30 T C 1.745 176.393 174.700 -0.086 0.000 1.044 30 T CA 0.913 63.012 62.100 -0.001 0.000 1.139 30 T CB -0.846 67.989 68.868 -0.055 0.000 0.867 30 T HN 0.279 nan 8.240 nan 0.000 0.454 31 F N 2.669 122.390 119.950 -0.382 0.000 2.095 31 F HA -0.157 4.369 4.527 -0.000 0.000 0.298 31 F C 2.305 177.762 175.800 -0.571 0.000 1.104 31 F CA 1.462 58.925 58.000 -0.895 0.000 1.232 31 F CB -0.564 37.834 39.000 -1.003 0.000 0.987 31 F HN 0.248 nan 8.300 nan 0.000 0.475 32 H N -1.041 117.847 119.070 -0.304 0.000 2.547 32 H HA 0.126 4.682 4.556 -0.000 0.000 0.266 32 H C 1.769 176.996 175.328 -0.168 0.000 0.988 32 H CA 1.211 57.089 56.048 -0.283 0.000 1.147 32 H CB -0.183 29.507 29.762 -0.121 0.000 1.365 32 H HN 0.305 nan 8.280 nan 0.000 0.589 33 T N -0.829 113.708 114.554 -0.027 0.000 3.045 33 T HA -0.034 4.316 4.350 -0.000 0.000 0.239 33 T C 1.869 176.564 174.700 -0.008 0.000 1.008 33 T CA 1.077 63.213 62.100 0.060 0.000 1.143 33 T CB 0.240 69.236 68.868 0.212 0.000 0.894 33 T HN 0.399 nan 8.240 nan 0.000 0.451 34 S N -0.288 115.368 115.700 -0.073 0.000 2.733 34 S HA 0.461 4.931 4.470 -0.000 0.000 0.247 34 S C 1.526 176.045 174.600 -0.135 0.000 1.043 34 S CA 0.483 58.641 58.200 -0.070 0.000 1.066 34 S CB 0.456 63.642 63.200 -0.023 0.000 1.045 34 S HN 0.686 nan 8.310 nan 0.000 0.586 35 G N 1.337 109.952 108.800 -0.308 0.000 2.198 35 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 35 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 35 G C 0.308 175.135 174.900 -0.123 0.000 1.025 35 G CA 0.167 45.023 45.100 -0.406 0.000 0.769 35 G HN 0.864 nan 8.290 nan 0.000 0.507 36 Y N -2.305 117.984 120.300 -0.017 0.000 4.798 36 Y HA -0.249 4.301 4.550 -0.000 0.000 0.237 36 Y C 0.974 176.864 175.900 -0.017 0.000 1.017 36 Y CA 0.467 58.569 58.100 0.004 0.000 2.010 36 Y CB -1.224 37.293 38.460 0.094 0.000 1.582 36 Y HN 0.537 nan 8.280 nan 0.000 0.621 37 D N 1.306 121.769 120.400 0.105 0.000 2.313 37 D HA 0.164 4.804 4.640 -0.000 0.000 0.239 37 D C 1.159 177.488 176.300 0.049 0.000 1.142 37 D CA 0.591 54.633 54.000 0.069 0.000 0.847 37 D CB 1.288 42.115 40.800 0.044 0.000 1.082 37 D HN 0.245 nan 8.370 nan 0.000 0.480 38 T N 0.772 115.356 114.554 0.050 0.000 3.072 38 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 38 T C 0.985 175.741 174.700 0.094 0.000 1.127 38 T CA 0.801 62.934 62.100 0.055 0.000 1.107 38 T CB -0.033 68.866 68.868 0.052 0.000 0.910 38 T HN 0.460 nan 8.240 nan 0.000 0.513 39 Q N 0.713 120.563 119.800 0.083 0.000 2.175 39 Q HA 0.552 4.892 4.340 -0.000 0.000 0.225 39 Q C 0.249 176.298 176.000 0.082 0.000 0.837 39 Q CA -0.541 55.321 55.803 0.098 0.000 1.032 39 Q CB 0.788 29.573 28.738 0.078 0.000 1.137 39 Q HN 0.613 nan 8.270 nan 0.000 0.483 40 A N 1.416 124.279 122.820 0.071 0.000 2.477 40 A HA 0.423 4.743 4.320 -0.000 0.000 0.246 40 A C -0.184 177.415 177.584 0.025 0.000 1.078 40 A CA 0.239 52.299 52.037 0.038 0.000 0.770 40 A CB 0.203 19.220 19.000 0.028 0.000 1.011 40 A HN 0.402 nan 8.150 nan 0.000 0.494 41 I N 2.740 123.294 120.570 -0.028 0.000 2.534 41 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 41 I C -1.092 174.960 176.117 -0.108 0.000 1.094 41 I CA -0.527 60.700 61.300 -0.122 0.000 1.055 41 I CB 2.176 40.095 38.000 -0.135 0.000 1.225 41 I HN 0.288 nan 8.210 nan 0.000 0.435 42 V N 6.361 126.201 119.914 -0.124 0.000 2.407 42 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 42 V C -0.343 175.693 176.094 -0.097 0.000 1.018 42 V CA -0.370 61.882 62.300 -0.080 0.000 0.842 42 V CB 1.709 33.505 31.823 -0.045 0.000 0.996 42 V HN 0.768 nan 8.190 nan 0.000 0.426 43 Q N 4.995 124.749 119.800 -0.076 0.000 2.495 43 Q HA 0.635 4.975 4.340 -0.000 0.000 0.287 43 Q C -1.151 174.832 176.000 -0.028 0.000 1.078 43 Q CA -0.677 55.091 55.803 -0.059 0.000 0.793 43 Q CB 3.119 31.813 28.738 -0.072 0.000 1.459 43 Q HN 0.977 nan 8.270 nan 0.000 0.422 44 N N -0.255 118.437 118.700 -0.013 0.000 3.418 44 N HA 0.249 4.989 4.740 -0.000 0.000 0.316 44 N C -0.399 175.113 175.510 0.005 0.000 1.601 44 N CA -0.792 52.255 53.050 -0.005 0.000 0.805 44 N CB 0.609 39.093 38.487 -0.004 0.000 1.873 44 N HN 0.592 nan 8.380 nan 0.000 0.615 45 N N -0.423 118.282 118.700 0.007 0.000 2.381 45 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 45 N C 0.056 175.577 175.510 0.019 0.000 1.025 45 N CA 1.002 54.060 53.050 0.012 0.000 0.888 45 N CB -0.014 38.478 38.487 0.010 0.000 0.965 45 N HN 0.399 nan 8.380 nan 0.000 0.438 46 D N 0.173 120.584 120.400 0.019 0.000 2.202 46 D HA 0.002 4.642 4.640 -0.000 0.000 0.214 46 D C 1.061 177.384 176.300 0.039 0.000 0.967 46 D CA 0.916 54.931 54.000 0.025 0.000 0.871 46 D CB 0.121 40.933 40.800 0.020 0.000 1.020 46 D HN 0.209 nan 8.370 nan 0.000 0.474 47 S N -0.914 114.810 115.700 0.041 0.000 2.685 47 S HA 0.650 5.120 4.470 -0.000 0.000 0.282 47 S C -0.750 173.879 174.600 0.049 0.000 1.159 47 S CA -0.702 57.537 58.200 0.065 0.000 0.833 47 S CB 2.565 65.812 63.200 0.079 0.000 1.151 47 S HN -0.072 nan 8.310 nan 0.000 0.485 48 T N 1.323 115.923 114.554 0.078 0.000 2.916 48 T HA 0.536 4.886 4.350 -0.000 0.000 0.298 48 T C -1.434 173.274 174.700 0.014 0.000 1.031 48 T CA -0.670 61.414 62.100 -0.028 0.000 0.993 48 T CB 1.545 70.359 68.868 -0.091 0.000 1.045 48 T HN 0.677 nan 8.240 nan 0.000 0.454 49 E N 1.705 121.851 120.200 -0.089 0.000 2.183 49 E HA 0.473 4.823 4.350 -0.000 0.000 0.271 49 E C -1.300 175.276 176.600 -0.040 0.000 0.919 49 E CA -0.755 55.689 56.400 0.072 0.000 0.781 49 E CB 1.963 31.715 29.700 0.086 0.000 1.140 49 E HN 0.555 nan 8.360 nan 0.000 0.402 50 Y N 0.469 120.894 120.300 0.209 0.000 2.429 50 Y HA 0.490 5.039 4.550 -0.000 0.000 0.342 50 Y C 0.964 176.990 175.900 0.210 0.000 1.004 50 Y CA -0.107 58.127 58.100 0.224 0.000 1.075 50 Y CB 2.168 40.822 38.460 0.323 0.000 1.214 50 Y HN 0.839 nan 8.280 nan 0.000 0.455 51 G N 1.379 110.381 108.800 0.336 0.000 2.692 51 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 51 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 51 G C 0.510 175.484 174.900 0.122 0.000 1.340 51 G CA 0.154 45.393 45.100 0.231 0.000 0.896 51 G HN 0.820 nan 8.290 nan 0.000 0.570 52 L N -1.063 120.172 121.223 0.020 0.000 2.051 52 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 52 L C 2.412 179.128 176.870 -0.258 0.000 1.076 52 L CA 2.955 57.679 54.840 -0.193 0.000 0.758 52 L CB -0.424 41.364 42.059 -0.450 0.000 0.890 52 L HN 0.515 nan 8.230 nan 0.000 0.433 53 F N -1.332 118.657 119.950 0.065 0.000 2.727 53 F HA 0.186 4.713 4.527 -0.000 0.000 0.302 53 F C 0.866 176.907 175.800 0.402 0.000 1.097 53 F CA -0.399 57.729 58.000 0.214 0.000 1.330 53 F CB -0.101 38.950 39.000 0.085 0.000 1.084 53 F HN -0.023 nan 8.300 nan 0.000 0.578 54 Q N 1.075 121.093 119.800 0.363 0.000 2.452 54 Q HA -0.206 4.134 4.340 -0.000 0.000 0.318 54 Q C -0.274 175.937 176.000 0.352 0.000 1.386 54 Q CA 0.591 56.578 55.803 0.306 0.000 0.872 54 Q CB -1.967 26.915 28.738 0.239 0.000 1.151 54 Q HN 0.483 nan 8.270 nan 0.000 0.417 55 I N 1.777 122.524 120.570 0.296 0.000 2.496 55 I HA -0.017 4.153 4.170 -0.000 0.000 0.285 55 I C 1.139 177.508 176.117 0.421 0.000 1.080 55 I CA -0.259 61.173 61.300 0.220 0.000 1.404 55 I CB 0.572 38.510 38.000 -0.103 0.000 1.403 55 I HN 0.273 nan 8.210 nan 0.000 0.539 56 N N 4.717 123.706 118.700 0.483 0.000 2.493 56 N HA 0.073 4.813 4.740 -0.000 0.000 0.275 56 N C 0.181 175.955 175.510 0.439 0.000 1.186 56 N CA -0.727 52.593 53.050 0.450 0.000 0.978 56 N CB 0.441 39.154 38.487 0.377 0.000 1.184 56 N HN 0.556 nan 8.380 nan 0.000 0.487 57 N N 0.087 119.006 118.700 0.365 0.000 2.313 57 N HA -0.034 4.706 4.740 -0.000 0.000 0.207 57 N C 0.411 176.015 175.510 0.158 0.000 1.141 57 N CA 0.159 53.371 53.050 0.269 0.000 0.830 57 N CB 0.184 38.853 38.487 0.302 0.000 1.008 57 N HN 0.784 nan 8.380 nan 0.000 0.481 58 K N -0.184 120.300 120.400 0.139 0.000 2.244 58 K HA 0.205 4.525 4.320 -0.000 0.000 0.200 58 K C 0.603 177.171 176.600 -0.053 0.000 1.052 58 K CA 0.431 56.750 56.287 0.053 0.000 0.980 58 K CB 0.322 32.861 32.500 0.065 0.000 0.838 58 K HN 0.022 nan 8.250 nan 0.000 0.481 59 I N -1.247 119.232 120.570 -0.152 0.000 4.530 59 I HA 0.062 4.232 4.170 -0.000 0.000 0.318 59 I C 0.873 176.622 176.117 -0.614 0.000 1.257 59 I CA 0.279 61.279 61.300 -0.500 0.000 1.301 59 I CB -0.557 36.913 38.000 -0.883 0.000 1.297 59 I HN 0.183 nan 8.210 nan 0.000 0.451 60 W N 1.794 123.117 121.300 0.038 0.000 2.683 60 W HA 0.130 4.790 4.660 -0.000 0.000 0.267 60 W C 1.180 177.747 176.519 0.081 0.000 1.243 60 W CA 0.088 57.456 57.345 0.039 0.000 1.380 60 W CB -0.083 29.379 29.460 0.003 0.000 1.063 60 W HN 0.141 nan 8.180 nan 0.000 0.599 61 c N -0.375 118.391 118.600 0.276 0.000 2.889 61 c HA 0.722 5.292 4.570 -0.000 0.000 0.307 61 c C -0.364 173.747 174.090 0.035 0.000 1.251 61 c CA -1.720 54.689 56.329 0.134 0.000 1.593 61 c CB 1.329 43.911 42.510 0.121 0.000 2.104 61 c HN 0.145 nan 8.230 nan 0.000 0.476 62 K N 1.632 122.006 120.400 -0.044 0.000 2.156 62 K HA 0.627 4.947 4.320 -0.000 0.000 0.271 62 K C -0.709 175.839 176.600 -0.087 0.000 0.995 62 K CA 0.059 56.311 56.287 -0.057 0.000 0.890 62 K CB 0.836 33.289 32.500 -0.079 0.000 1.073 62 K HN 1.004 nan 8.250 nan 0.000 0.454 63 D N 1.841 122.215 120.400 -0.043 0.000 2.812 63 D HA 0.105 4.745 4.640 -0.000 0.000 0.318 63 D C -0.173 176.129 176.300 0.005 0.000 1.234 63 D CA -0.412 53.566 54.000 -0.036 0.000 0.989 63 D CB 0.329 41.128 40.800 -0.001 0.000 1.442 63 D HN 0.401 nan 8.370 nan 0.000 0.537 64 D N -0.469 119.949 120.400 0.030 0.000 2.123 64 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 64 D C 1.755 178.088 176.300 0.054 0.000 0.976 64 D CA 1.414 55.435 54.000 0.035 0.000 0.831 64 D CB 0.029 40.853 40.800 0.040 0.000 0.974 64 D HN 0.473 nan 8.370 nan 0.000 0.469 65 Q N 0.035 119.884 119.800 0.081 0.000 2.135 65 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 65 Q C 0.168 176.213 176.000 0.075 0.000 0.981 65 Q CA 0.969 56.820 55.803 0.080 0.000 0.856 65 Q CB 0.069 28.866 28.738 0.099 0.000 0.902 65 Q HN 0.189 nan 8.270 nan 0.000 0.425 66 N N -0.730 118.016 118.700 0.078 0.000 2.727 66 N HA 0.182 4.922 4.740 -0.000 0.000 0.252 66 N C -2.453 173.091 175.510 0.056 0.000 1.283 66 N CA -1.434 51.662 53.050 0.076 0.000 0.782 66 N CB 1.362 39.896 38.487 0.078 0.000 1.199 66 N HN -0.070 nan 8.380 nan 0.000 0.520 67 P HA -0.118 nan 4.420 nan 0.000 0.216 67 P C -0.087 177.104 177.300 -0.181 0.000 1.150 67 P CA 1.389 64.456 63.100 -0.056 0.000 0.843 67 P CB 0.122 31.802 31.700 -0.033 0.000 0.787 68 H N -1.748 117.317 119.070 -0.007 0.000 2.605 68 H HA 0.261 4.816 4.556 -0.000 0.000 0.308 68 H C 0.586 175.900 175.328 -0.023 0.000 1.080 68 H CA -0.299 55.740 56.048 -0.015 0.000 1.119 68 H CB -0.672 29.081 29.762 -0.015 0.000 1.479 68 H HN 0.011 nan 8.280 nan 0.000 0.537 69 S N -0.230 115.489 115.700 0.033 0.000 2.566 69 S HA -0.044 4.426 4.470 -0.000 0.000 0.280 69 S C 1.546 176.129 174.600 -0.028 0.000 1.343 69 S CA -0.076 58.126 58.200 0.004 0.000 1.036 69 S CB 0.768 63.970 63.200 0.004 0.000 0.866 69 S HN 0.469 nan 8.310 nan 0.000 0.526 70 S N 2.843 118.501 115.700 -0.069 0.000 2.419 70 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 70 S C 1.067 175.614 174.600 -0.088 0.000 1.019 70 S CA 1.133 59.276 58.200 -0.095 0.000 0.982 70 S CB -0.894 62.204 63.200 -0.170 0.000 0.789 70 S HN 1.000 nan 8.310 nan 0.000 0.490 71 N N 0.526 119.179 118.700 -0.078 0.000 2.714 71 N HA -0.195 4.545 4.740 -0.000 0.000 0.252 71 N C 0.421 175.923 175.510 -0.012 0.000 1.014 71 N CA 0.372 53.406 53.050 -0.028 0.000 0.735 71 N CB -1.933 36.535 38.487 -0.031 0.000 0.924 71 N HN 0.494 nan 8.380 nan 0.000 0.540 72 I N -1.307 119.229 120.570 -0.056 0.000 2.185 72 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 72 I C 0.894 177.084 176.117 0.121 0.000 1.088 72 I CA 1.056 62.351 61.300 -0.008 0.000 1.347 72 I CB -0.347 37.582 38.000 -0.119 0.000 1.041 72 I HN 0.408 nan 8.210 nan 0.000 0.415 73 c N 2.012 120.743 118.600 0.217 0.000 2.394 73 c HA 0.068 4.638 4.570 -0.000 0.000 0.362 73 c C 1.120 175.272 174.090 0.102 0.000 1.268 73 c CA -0.695 55.753 56.329 0.199 0.000 1.828 73 c CB -0.994 41.699 42.510 0.304 0.000 2.442 73 c HN 0.381 nan 8.230 nan 0.000 0.549 74 N N 4.194 122.925 118.700 0.051 0.000 2.895 74 N HA 0.415 5.155 4.740 -0.000 0.000 0.277 74 N C -0.649 174.846 175.510 -0.025 0.000 1.185 74 N CA 0.023 53.076 53.050 0.006 0.000 1.106 74 N CB 0.032 38.517 38.487 -0.003 0.000 1.422 74 N HN 0.761 nan 8.380 nan 0.000 0.521 75 I N 0.211 120.751 120.570 -0.051 0.000 3.066 75 I HA 0.134 4.304 4.170 -0.000 0.000 0.307 75 I C -0.970 175.023 176.117 -0.207 0.000 1.366 75 I CA -0.693 60.525 61.300 -0.136 0.000 0.972 75 I CB 2.215 40.106 38.000 -0.181 0.000 1.307 75 I HN 0.137 nan 8.210 nan 0.000 0.470 76 S N 2.659 118.202 115.700 -0.263 0.000 2.523 76 S HA 0.169 4.639 4.470 -0.000 0.000 0.275 76 S C 1.008 175.317 174.600 -0.485 0.000 1.281 76 S CA -0.546 57.484 58.200 -0.284 0.000 1.050 76 S CB 0.860 63.931 63.200 -0.216 0.000 0.937 76 S HN 0.749 nan 8.310 nan 0.000 0.492 77 c N 3.761 122.069 118.600 -0.487 0.000 2.403 77 c HA -0.073 4.496 4.570 -0.000 0.000 0.282 77 c C 2.065 175.716 174.090 -0.732 0.000 1.297 77 c CA 0.559 56.450 56.329 -0.729 0.000 1.785 77 c CB -1.369 40.549 42.510 -0.988 0.000 1.963 77 c HN 0.854 nan 8.230 nan 0.000 0.507 78 D N 1.013 121.127 120.400 -0.476 0.000 2.190 78 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 78 D C 2.024 178.202 176.300 -0.203 0.000 0.992 78 D CA 1.061 54.910 54.000 -0.252 0.000 0.854 78 D CB -0.398 40.308 40.800 -0.156 0.000 0.936 78 D HN 0.436 nan 8.370 nan 0.000 0.462 79 K N -0.008 120.186 120.400 -0.343 0.000 2.515 79 K HA -0.020 4.300 4.320 -0.000 0.000 0.196 79 K C 1.364 177.910 176.600 -0.090 0.000 1.038 79 K CA 0.193 56.326 56.287 -0.255 0.000 0.967 79 K CB -0.335 31.963 32.500 -0.336 0.000 0.780 79 K HN 0.379 nan 8.250 nan 0.000 0.483 80 F N -0.180 119.769 119.950 -0.001 0.000 2.693 80 F HA 0.139 4.666 4.527 -0.000 0.000 0.303 80 F C 1.367 177.236 175.800 0.116 0.000 1.097 80 F CA -0.229 57.815 58.000 0.074 0.000 1.330 80 F CB 0.261 39.328 39.000 0.112 0.000 1.067 80 F HN -0.148 nan 8.300 nan 0.000 0.565 81 L N -0.131 121.232 121.223 0.233 0.000 2.766 81 L HA 0.139 4.479 4.340 -0.000 0.000 0.242 81 L C 0.134 177.077 176.870 0.122 0.000 1.136 81 L CA -0.352 54.603 54.840 0.193 0.000 0.933 81 L CB -0.298 41.876 42.059 0.192 0.000 1.241 81 L HN 0.062 nan 8.230 nan 0.000 0.522 82 D N -2.360 118.102 120.400 0.104 0.000 2.564 82 D HA 0.075 4.715 4.640 -0.000 0.000 0.273 82 D C 0.331 176.674 176.300 0.071 0.000 1.192 82 D CA -0.539 53.502 54.000 0.069 0.000 1.080 82 D CB 0.543 41.370 40.800 0.044 0.000 1.160 82 D HN -0.202 nan 8.370 nan 0.000 0.607 83 D N -1.422 119.007 120.400 0.049 0.000 2.339 83 D HA -0.006 4.634 4.640 -0.000 0.000 0.217 83 D C -0.481 175.841 176.300 0.037 0.000 1.050 83 D CA 0.275 54.299 54.000 0.040 0.000 0.856 83 D CB 0.183 40.999 40.800 0.027 0.000 0.922 83 D HN 0.328 nan 8.370 nan 0.000 0.518 84 D N 0.957 121.383 120.400 0.044 0.000 2.396 84 D HA 0.109 4.749 4.640 -0.000 0.000 0.225 84 D C 1.039 177.376 176.300 0.062 0.000 1.121 84 D CA -0.321 53.702 54.000 0.038 0.000 0.853 84 D CB 0.860 41.677 40.800 0.027 0.000 1.043 84 D HN -0.010 nan 8.370 nan 0.000 0.500 85 L N 2.893 124.148 121.223 0.054 0.000 2.599 85 L HA -0.009 4.331 4.340 -0.000 0.000 0.230 85 L C 2.327 179.223 176.870 0.043 0.000 1.141 85 L CA 0.452 55.339 54.840 0.079 0.000 0.877 85 L CB -0.394 41.707 42.059 0.071 0.000 1.009 85 L HN 0.460 nan 8.230 nan 0.000 0.447 86 T N -2.371 112.194 114.554 0.018 0.000 2.720 86 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 86 T C 1.495 176.189 174.700 -0.010 0.000 1.037 86 T CA 1.594 63.685 62.100 -0.015 0.000 1.144 86 T CB -0.364 68.495 68.868 -0.015 0.000 0.864 86 T HN 0.471 nan 8.240 nan 0.000 0.444 87 D N 1.427 121.854 120.400 0.045 0.000 2.194 87 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 87 D C 1.432 177.833 176.300 0.169 0.000 0.964 87 D CA 0.962 55.014 54.000 0.087 0.000 0.846 87 D CB -0.854 40.000 40.800 0.089 0.000 0.962 87 D HN 0.386 nan 8.370 nan 0.000 0.490 88 D N 0.630 121.145 120.400 0.192 0.000 2.104 88 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 88 D C 2.110 178.210 176.300 -0.334 0.000 0.994 88 D CA 1.011 55.004 54.000 -0.012 0.000 0.830 88 D CB -0.210 40.659 40.800 0.116 0.000 0.959 88 D HN 0.268 nan 8.370 nan 0.000 0.452 89 I N 0.049 120.448 120.570 -0.285 0.000 2.286 89 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 89 I C 2.242 178.125 176.117 -0.390 0.000 1.115 89 I CA 0.848 61.869 61.300 -0.465 0.000 1.392 89 I CB -0.168 37.647 38.000 -0.309 0.000 1.065 89 I HN 0.052 nan 8.210 nan 0.000 0.418 90 M N -0.585 118.880 119.600 -0.225 0.000 2.117 90 M HA -0.285 4.195 4.480 -0.000 0.000 0.262 90 M C 2.637 178.833 176.300 -0.174 0.000 1.065 90 M CA 1.657 56.852 55.300 -0.175 0.000 1.114 90 M CB -0.566 31.987 32.600 -0.077 0.000 1.361 90 M HN 0.472 nan 8.290 nan 0.000 0.408 91 c N -0.068 118.445 118.600 -0.145 0.000 2.450 91 c HA -0.054 4.516 4.570 -0.000 0.000 0.279 91 c C 2.653 176.545 174.090 -0.329 0.000 1.335 91 c CA 0.583 56.830 56.329 -0.137 0.000 1.749 91 c CB -0.660 41.849 42.510 -0.002 0.000 1.963 91 c HN 0.370 nan 8.230 nan 0.000 0.501 92 V N 1.039 120.664 119.914 -0.482 0.000 2.343 92 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 92 V C 2.562 178.485 176.094 -0.284 0.000 1.051 92 V CA 2.175 64.179 62.300 -0.494 0.000 1.036 92 V CB -0.655 30.566 31.823 -1.003 0.000 0.654 92 V HN 0.553 nan 8.190 nan 0.000 0.451 93 K N -0.167 120.034 120.400 -0.332 0.000 2.103 93 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 93 K C 2.249 178.813 176.600 -0.061 0.000 1.048 93 K CA 1.470 57.594 56.287 -0.271 0.000 0.930 93 K CB -0.193 31.967 32.500 -0.567 0.000 0.716 93 K HN 0.416 nan 8.250 nan 0.000 0.444 94 K N 0.615 120.956 120.400 -0.100 0.000 2.057 94 K HA -0.061 4.258 4.320 -0.000 0.000 0.206 94 K C 2.086 178.663 176.600 -0.039 0.000 1.050 94 K CA 1.122 57.409 56.287 0.000 0.000 0.935 94 K CB -0.092 32.441 32.500 0.056 0.000 0.715 94 K HN 0.117 nan 8.250 nan 0.000 0.439 95 I N 1.329 121.688 120.570 -0.352 0.000 2.264 95 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 95 I C 2.202 178.217 176.117 -0.170 0.000 1.111 95 I CA 1.181 62.057 61.300 -0.707 0.000 1.382 95 I CB -0.244 37.017 38.000 -1.232 0.000 1.060 95 I HN 0.158 nan 8.210 nan 0.000 0.418 96 L N 0.170 121.417 121.223 0.039 0.000 2.027 96 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 96 L C 2.189 179.142 176.870 0.138 0.000 1.074 96 L CA 1.286 56.232 54.840 0.176 0.000 0.745 96 L CB -0.676 41.567 42.059 0.306 0.000 0.898 96 L HN 0.254 nan 8.230 nan 0.000 0.433 97 D N -0.072 120.423 120.400 0.159 0.000 2.144 97 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 97 D C 2.193 178.563 176.300 0.116 0.000 0.984 97 D CA 1.066 55.145 54.000 0.132 0.000 0.834 97 D CB 0.007 40.899 40.800 0.153 0.000 0.955 97 D HN 0.222 nan 8.370 nan 0.000 0.465 98 K N 0.116 120.606 120.400 0.150 0.000 2.044 98 K HA 0.083 4.403 4.320 -0.000 0.000 0.204 98 K C 2.036 178.737 176.600 0.169 0.000 1.045 98 K CA 0.443 56.841 56.287 0.185 0.000 0.951 98 K CB -0.255 32.443 32.500 0.331 0.000 0.738 98 K HN 0.077 nan 8.250 nan 0.000 0.443 99 V N -0.336 119.682 119.914 0.174 0.000 3.645 99 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 99 V C 0.683 176.843 176.094 0.110 0.000 1.356 99 V CA 0.434 62.825 62.300 0.152 0.000 1.051 99 V CB 0.173 32.128 31.823 0.221 0.000 0.828 99 V HN 0.579 nan 8.190 nan 0.000 0.441 100 G N 0.590 109.452 108.800 0.103 0.000 2.756 100 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.678 100 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.678 100 G C 0.234 175.228 174.900 0.157 0.000 1.349 100 G CA -0.089 45.070 45.100 0.099 0.000 0.847 100 G HN 0.149 nan 8.290 nan 0.000 0.548 101 I N 0.745 121.367 120.570 0.087 0.000 2.530 101 I HA -0.109 4.061 4.170 -0.000 0.000 0.257 101 I C 2.010 178.228 176.117 0.168 0.000 1.179 101 I CA 2.196 63.533 61.300 0.061 0.000 1.440 101 I CB -0.582 37.183 38.000 -0.391 0.000 1.087 101 I HN 0.549 nan 8.210 nan 0.000 0.440 102 N N -1.139 117.625 118.700 0.107 0.000 2.609 102 N HA -0.209 4.530 4.740 -0.000 0.000 0.190 102 N C 1.446 177.002 175.510 0.077 0.000 1.157 102 N CA 0.441 53.552 53.050 0.102 0.000 0.918 102 N CB -0.239 38.288 38.487 0.065 0.000 0.978 102 N HN 0.515 nan 8.380 nan 0.000 0.448 103 Y N 0.391 120.644 120.300 -0.079 0.000 2.352 103 Y HA -0.089 4.461 4.550 -0.000 0.000 0.292 103 Y C 0.167 175.829 175.900 -0.398 0.000 1.136 103 Y CA 0.764 58.656 58.100 -0.346 0.000 1.227 103 Y CB 0.162 38.158 38.460 -0.774 0.000 0.991 103 Y HN 0.079 nan 8.280 nan 0.000 0.545 104 W N 2.439 123.768 121.300 0.048 0.000 2.292 104 W HA 0.219 4.879 4.660 -0.000 0.000 0.352 104 W C 0.397 176.915 176.519 -0.002 0.000 0.962 104 W CA -0.751 56.602 57.345 0.014 0.000 1.496 104 W CB 0.458 30.009 29.460 0.152 0.000 1.381 104 W HN 0.144 nan 8.180 nan 0.000 0.363 105 L N 2.827 124.086 121.223 0.060 0.000 2.261 105 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 105 L C 2.397 179.311 176.870 0.074 0.000 1.114 105 L CA 1.334 56.200 54.840 0.043 0.000 0.777 105 L CB -0.709 41.335 42.059 -0.025 0.000 0.910 105 L HN 0.382 nan 8.230 nan 0.000 0.440 106 A N -1.028 121.862 122.820 0.117 0.000 2.015 106 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 106 A C 2.258 179.875 177.584 0.056 0.000 1.163 106 A CA 1.195 53.272 52.037 0.067 0.000 0.646 106 A CB -0.757 18.313 19.000 0.115 0.000 0.806 106 A HN 0.492 nan 8.150 nan 0.000 0.448 107 H N 0.326 119.415 119.070 0.033 0.000 2.290 107 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 107 H C 2.080 177.384 175.328 -0.040 0.000 1.087 107 H CA 2.182 58.207 56.048 -0.038 0.000 1.291 107 H CB -0.134 29.589 29.762 -0.064 0.000 1.369 107 H HN 0.542 nan 8.280 nan 0.000 0.492 108 K N 0.139 120.575 120.400 0.059 0.000 2.057 108 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 108 K C 2.319 178.880 176.600 -0.064 0.000 1.050 108 K CA 1.035 57.321 56.287 -0.002 0.000 0.935 108 K CB -0.119 32.425 32.500 0.074 0.000 0.715 108 K HN 0.265 nan 8.250 nan 0.000 0.439 109 A N 0.344 123.135 122.820 -0.049 0.000 2.014 109 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 109 A C 1.663 179.189 177.584 -0.097 0.000 1.163 109 A CA 1.046 53.045 52.037 -0.064 0.000 0.652 109 A CB -0.010 18.955 19.000 -0.058 0.000 0.808 109 A HN 0.343 nan 8.150 nan 0.000 0.449 110 L N -2.778 118.367 121.223 -0.130 0.000 3.174 110 L HA 0.184 4.524 4.340 -0.000 0.000 0.283 110 L C 0.025 176.852 176.870 -0.072 0.000 1.187 110 L CA -0.136 54.621 54.840 -0.138 0.000 1.018 110 L CB 1.126 42.968 42.059 -0.362 0.000 1.433 110 L HN 0.257 nan 8.230 nan 0.000 0.593 111 c N -1.217 117.278 118.600 -0.175 0.000 2.913 111 c HA 0.311 4.881 4.570 -0.000 0.000 0.246 111 c C 1.802 175.673 174.090 -0.364 0.000 1.857 111 c CA -0.349 55.842 56.329 -0.230 0.000 1.690 111 c CB -0.443 41.882 42.510 -0.308 0.000 3.235 111 c HN 0.285 nan 8.230 nan 0.000 0.475 112 S N 1.346 116.897 115.700 -0.248 0.000 2.468 112 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 112 S C 1.722 176.276 174.600 -0.076 0.000 1.051 112 S CA 0.892 58.966 58.200 -0.209 0.000 0.943 112 S CB 0.210 63.325 63.200 -0.142 0.000 0.810 112 S HN 0.890 nan 8.310 nan 0.000 0.509 113 E N 1.565 121.750 120.200 -0.025 0.000 2.329 113 E HA 0.217 4.567 4.350 -0.000 0.000 0.189 113 E C 0.856 177.488 176.600 0.053 0.000 0.997 113 E CA -0.213 56.195 56.400 0.014 0.000 1.062 113 E CB -0.427 29.280 29.700 0.012 0.000 1.260 113 E HN 0.049 nan 8.360 nan 0.000 0.490 114 K N 1.785 122.229 120.400 0.073 0.000 2.307 114 K HA 0.053 4.373 4.320 -0.000 0.000 0.219 114 K C 0.401 177.110 176.600 0.182 0.000 1.220 114 K CA -0.072 56.273 56.287 0.098 0.000 1.208 114 K CB -0.409 32.142 32.500 0.084 0.000 1.270 114 K HN 0.315 nan 8.250 nan 0.000 0.225 115 L N 1.665 122.999 121.223 0.185 0.000 2.592 115 L HA -0.032 4.308 4.340 -0.000 0.000 0.227 115 L C 1.505 178.519 176.870 0.239 0.000 1.127 115 L CA -0.042 54.989 54.840 0.319 0.000 0.884 115 L CB -0.194 42.002 42.059 0.228 0.000 1.065 115 L HN 0.575 nan 8.230 nan 0.000 0.457 116 D N -0.003 120.451 120.400 0.091 0.000 2.310 116 D HA -0.237 4.403 4.640 -0.000 0.000 0.212 116 D C 1.454 177.697 176.300 -0.095 0.000 0.965 116 D CA 0.775 54.785 54.000 0.016 0.000 0.879 116 D CB -0.058 40.737 40.800 -0.009 0.000 0.921 116 D HN 0.464 nan 8.370 nan 0.000 0.510 117 Q N -0.763 118.886 119.800 -0.253 0.000 2.436 117 Q HA -0.031 4.309 4.340 -0.000 0.000 0.209 117 Q C 0.467 175.958 176.000 -0.848 0.000 0.965 117 Q CA 0.618 56.040 55.803 -0.635 0.000 0.910 117 Q CB -0.213 27.974 28.738 -0.919 0.000 0.980 117 Q HN 0.499 nan 8.270 nan 0.000 0.491 118 W N 0.246 121.562 121.300 0.027 0.000 2.771 118 W HA 0.357 5.017 4.660 -0.000 0.000 0.412 118 W C -0.405 176.184 176.519 0.116 0.000 0.965 118 W CA -0.773 56.613 57.345 0.068 0.000 2.045 118 W CB 0.487 30.014 29.460 0.112 0.000 1.176 118 W HN -0.045 nan 8.180 nan 0.000 0.634 119 L N 0.527 121.836 121.223 0.144 0.000 2.334 119 L HA 0.395 4.735 4.340 -0.000 0.000 0.277 119 L C 0.050 176.776 176.870 -0.240 0.000 1.075 119 L CA 0.019 54.895 54.840 0.060 0.000 0.804 119 L CB 1.188 43.274 42.059 0.046 0.000 1.174 119 L HN 0.039 nan 8.230 nan 0.000 0.438 120 c N 3.801 121.951 118.600 -0.749 0.000 2.778 120 c HA 0.480 5.050 4.570 -0.000 0.000 0.252 120 c C -0.801 172.891 174.090 -0.663 0.000 1.693 120 c CA -0.338 55.506 56.329 -0.807 0.000 1.724 120 c CB -1.575 40.294 42.510 -1.068 0.000 3.153 120 c HN 0.867 nan 8.230 nan 0.000 0.493 121 E N -1.373 118.600 120.200 -0.377 0.000 3.386 121 E HA 0.485 4.835 4.350 -0.000 0.000 0.370 121 E C -0.230 176.332 176.600 -0.064 0.000 1.006 121 E CA -0.206 56.088 56.400 -0.175 0.000 0.812 121 E CB -0.114 29.522 29.700 -0.107 0.000 1.301 121 E HN 0.247 nan 8.360 nan 0.000 0.460 122 K N 0.000 120.372 120.400 -0.047 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 122 K CB 0.000 32.502 32.500 0.003 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543