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 1icv_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKXLDASHV VVFCAKTAXD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADXHRKD LHDDAEWXAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.292 176.300 -0.013 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 3 I N 1.680 122.242 120.570 -0.013 0.000 2.761 3 I HA 0.007 4.183 4.170 0.010 0.000 0.261 3 I C 1.459 177.568 176.117 -0.013 0.000 1.198 3 I CA 0.627 61.917 61.300 -0.016 0.000 1.482 3 I CB -0.351 37.639 38.000 -0.016 0.000 1.100 3 I HN 0.230 nan 8.210 nan 0.000 0.445 4 I N 0.238 120.803 120.570 -0.009 0.000 2.252 4 I HA -0.183 3.993 4.170 0.010 0.000 0.245 4 I C 2.597 178.710 176.117 -0.007 0.000 1.102 4 I CA 0.950 62.247 61.300 -0.006 0.000 1.385 4 I CB -1.440 36.558 38.000 -0.004 0.000 1.064 4 I HN 0.101 nan 8.210 nan 0.000 0.414 5 S N 0.734 116.429 115.700 -0.007 0.000 2.368 5 S HA -0.115 4.361 4.470 0.010 0.000 0.225 5 S C 2.280 176.875 174.600 -0.008 0.000 1.030 5 S CA 1.088 59.283 58.200 -0.007 0.000 0.999 5 S CB -0.264 62.932 63.200 -0.007 0.000 0.844 5 S HN 0.239 nan 8.310 nan 0.000 0.459 6 V N 1.967 121.873 119.914 -0.013 0.000 2.287 6 V HA -0.241 3.885 4.120 0.010 0.000 0.248 6 V C 2.624 178.708 176.094 -0.016 0.000 1.053 6 V CA 1.800 64.090 62.300 -0.018 0.000 1.027 6 V CB -1.212 30.594 31.823 -0.028 0.000 0.646 6 V HN 0.549 nan 8.190 nan 0.000 0.447 7 A N -0.384 122.428 122.820 -0.014 0.000 1.902 7 A HA -0.138 4.188 4.320 0.010 0.000 0.217 7 A C 2.170 179.751 177.584 -0.004 0.000 1.181 7 A CA 1.766 53.796 52.037 -0.011 0.000 0.623 7 A CB -0.505 18.491 19.000 -0.007 0.000 0.818 7 A HN 0.524 nan 8.150 nan 0.000 0.443 8 L N -1.431 119.790 121.223 -0.003 0.000 2.313 8 L HA -0.062 4.284 4.340 0.010 0.000 0.214 8 L C 2.354 179.224 176.870 0.001 0.000 1.119 8 L CA 1.102 55.942 54.840 -0.000 0.000 0.809 8 L CB -0.183 41.875 42.059 -0.002 0.000 0.933 8 L HN 0.325 nan 8.230 nan 0.000 0.449 9 K N 0.124 120.525 120.400 0.002 0.000 2.242 9 K HA 0.034 4.360 4.320 0.010 0.000 0.200 9 K C 0.732 177.354 176.600 0.037 0.000 1.050 9 K CA -0.171 56.121 56.287 0.008 0.000 0.981 9 K CB 0.218 32.721 32.500 0.005 0.000 0.795 9 K HN 0.279 nan 8.250 nan 0.000 0.477 10 R N 1.975 122.492 120.500 0.028 0.000 2.811 10 R HA 0.006 4.352 4.340 0.010 0.000 0.265 10 R C -0.031 176.320 176.300 0.085 0.000 1.026 10 R CA 0.229 56.347 56.100 0.031 0.000 1.142 10 R CB 0.034 30.316 30.300 -0.030 0.000 1.027 10 R HN 0.148 nan 8.270 nan 0.000 0.465 11 H N -1.778 117.239 119.070 -0.089 0.000 3.014 11 H HA 0.243 4.805 4.556 0.009 0.000 0.337 11 H C -1.557 173.707 175.328 -0.107 0.000 1.320 11 H CA -1.029 54.961 56.048 -0.097 0.000 1.128 11 H CB 1.187 30.870 29.762 -0.131 0.000 1.862 11 H HN 0.575 nan 8.280 nan 0.000 0.536 12 S N 1.598 117.186 115.700 -0.185 0.000 2.430 12 S HA 0.149 4.625 4.470 0.010 0.000 0.282 12 S C -0.089 174.296 174.600 -0.360 0.000 1.186 12 S CA -0.215 57.847 58.200 -0.229 0.000 1.060 12 S CB -0.032 63.130 63.200 -0.063 0.000 0.966 12 S HN 0.514 nan 8.310 nan 0.000 0.501 13 T N 5.159 119.386 114.554 -0.545 0.000 2.834 13 T HA 0.096 4.452 4.350 0.010 0.000 0.298 13 T C 1.193 175.631 174.700 -0.437 0.000 0.966 13 T CA -0.337 61.403 62.100 -0.599 0.000 1.141 13 T CB 0.429 68.753 68.868 -0.907 0.000 0.905 13 T HN 0.381 nan 8.240 nan 0.000 0.535 14 K N 1.322 121.480 120.400 -0.404 0.000 2.379 14 K HA 0.373 4.699 4.320 0.010 0.000 0.194 14 K C 0.529 176.992 176.600 -0.229 0.000 1.031 14 K CA 0.096 56.176 56.287 -0.345 0.000 1.037 14 K CB 0.606 32.660 32.500 -0.744 0.000 0.824 14 K HN 0.671 nan 8.250 nan 0.000 0.516 15 A N 0.739 123.374 122.820 -0.309 0.000 2.513 15 A HA 0.645 4.971 4.320 0.010 0.000 0.296 15 A C -1.401 176.058 177.584 -0.208 0.000 1.052 15 A CA -0.738 51.229 52.037 -0.116 0.000 0.714 15 A CB 0.666 19.654 19.000 -0.019 0.000 1.279 15 A HN 0.007 nan 8.150 nan 0.000 0.397 16 F N 0.907 120.881 119.950 0.039 0.000 2.507 16 F HA 0.501 5.034 4.527 0.009 0.000 0.327 16 F C 0.375 176.201 175.800 0.043 0.000 1.068 16 F CA -0.500 57.528 58.000 0.047 0.000 0.965 16 F CB 1.620 40.637 39.000 0.028 0.000 1.192 16 F HN 0.559 nan 8.300 nan 0.000 0.476 17 D N 1.511 122.055 120.400 0.240 0.000 2.380 17 D HA 0.304 4.950 4.640 0.010 0.000 0.230 17 D C 0.806 177.188 176.300 0.136 0.000 1.154 17 D CA -0.072 54.010 54.000 0.136 0.000 0.859 17 D CB 1.533 42.376 40.800 0.072 0.000 1.045 17 D HN 0.634 nan 8.370 nan 0.000 0.495 18 A N 3.086 125.968 122.820 0.104 0.000 2.131 18 A HA -0.169 4.157 4.320 0.010 0.000 0.220 18 A C 1.989 179.603 177.584 0.050 0.000 1.158 18 A CA 1.777 53.855 52.037 0.068 0.000 0.665 18 A CB -0.348 18.680 19.000 0.047 0.000 0.795 18 A HN 0.584 nan 8.150 nan 0.000 0.460 19 S N -0.978 114.749 115.700 0.045 0.000 2.527 19 S HA 0.088 4.564 4.470 0.010 0.000 0.222 19 S C 0.659 175.274 174.600 0.025 0.000 0.985 19 S CA -0.010 58.206 58.200 0.026 0.000 0.921 19 S CB 0.003 63.210 63.200 0.012 0.000 0.772 19 S HN 0.373 nan 8.310 nan 0.000 0.529 20 K N 2.735 123.165 120.400 0.051 0.000 2.231 20 K HA 0.329 4.655 4.320 0.010 0.000 0.275 20 K C -0.530 176.154 176.600 0.141 0.000 1.105 20 K CA -0.161 56.157 56.287 0.052 0.000 0.931 20 K CB 0.711 33.234 32.500 0.038 0.000 1.296 20 K HN 0.212 nan 8.250 nan 0.000 0.446 21 K N 2.163 122.622 120.400 0.097 0.000 2.098 21 K HA 0.322 4.648 4.320 0.010 0.000 0.258 21 K C 0.400 177.083 176.600 0.138 0.000 0.973 21 K CA -1.156 55.206 56.287 0.126 0.000 0.898 21 K CB 1.155 33.707 32.500 0.088 0.000 1.057 21 K HN 0.211 nan 8.250 nan 0.000 0.447 22 L N 1.368 122.668 121.223 0.128 0.000 2.467 22 L HA 0.040 4.386 4.340 0.010 0.000 0.270 22 L C 1.115 177.997 176.870 0.021 0.000 1.205 22 L CA 0.584 55.442 54.840 0.030 0.000 0.828 22 L CB 0.225 42.163 42.059 -0.202 0.000 1.101 22 L HN 0.783 nan 8.230 nan 0.000 0.479 23 T N -0.325 114.227 114.554 -0.002 0.000 2.828 23 T HA 0.271 4.627 4.350 0.010 0.000 0.290 23 T C -1.852 172.835 174.700 -0.022 0.000 1.019 23 T CA -1.459 60.638 62.100 -0.005 0.000 1.031 23 T CB 0.766 69.627 68.868 -0.011 0.000 1.001 23 T HN 0.442 nan 8.240 nan 0.000 0.531 24 P HA -0.090 nan 4.420 nan 0.000 0.218 24 P C 1.462 178.743 177.300 -0.032 0.000 1.148 24 P CA 0.926 64.021 63.100 -0.010 0.000 0.822 24 P CB 0.115 31.814 31.700 -0.002 0.000 0.784 25 E N 0.113 120.291 120.200 -0.036 0.000 2.047 25 E HA -0.200 4.156 4.350 0.010 0.000 0.191 25 E C 2.051 178.610 176.600 -0.069 0.000 0.987 25 E CA 1.601 57.973 56.400 -0.046 0.000 0.799 25 E CB -0.827 28.850 29.700 -0.039 0.000 0.752 25 E HN 0.223 nan 8.360 nan 0.000 0.449 26 Q N -0.242 119.510 119.800 -0.080 0.000 2.084 26 Q HA -0.099 4.248 4.340 0.010 0.000 0.202 26 Q C 2.195 178.094 176.000 -0.168 0.000 0.978 26 Q CA 1.520 57.254 55.803 -0.115 0.000 0.844 26 Q CB -0.290 28.383 28.738 -0.108 0.000 0.898 26 Q HN 0.393 nan 8.270 nan 0.000 0.426 27 A N 0.780 123.480 122.820 -0.200 0.000 2.024 27 A HA -0.233 4.093 4.320 0.010 0.000 0.220 27 A C 1.899 179.399 177.584 -0.140 0.000 1.164 27 A CA 1.705 53.574 52.037 -0.281 0.000 0.643 27 A CB -0.275 18.608 19.000 -0.196 0.000 0.806 27 A HN 0.237 nan 8.150 nan 0.000 0.451 28 E N -0.228 119.917 120.200 -0.093 0.000 2.170 28 E HA -0.052 4.304 4.350 0.010 0.000 0.191 28 E C 2.103 178.662 176.600 -0.069 0.000 0.981 28 E CA 1.055 57.418 56.400 -0.063 0.000 0.830 28 E CB -0.225 29.448 29.700 -0.045 0.000 0.775 28 E HN 0.716 nan 8.360 nan 0.000 0.470 29 Q N -0.018 119.731 119.800 -0.085 0.000 2.079 29 Q HA -0.075 4.271 4.340 0.010 0.000 0.200 29 Q C 2.388 178.340 176.000 -0.080 0.000 0.974 29 Q CA 1.672 57.423 55.803 -0.086 0.000 0.840 29 Q CB -0.350 28.329 28.738 -0.099 0.000 0.898 29 Q HN 0.535 nan 8.270 nan 0.000 0.430 30 I N -1.434 119.084 120.570 -0.086 0.000 2.454 30 I HA -0.211 3.965 4.170 0.010 0.000 0.254 30 I C 1.757 177.890 176.117 0.026 0.000 1.156 30 I CA 1.320 62.622 61.300 0.003 0.000 1.433 30 I CB -0.197 37.830 38.000 0.045 0.000 1.082 30 I HN -0.030 nan 8.210 nan 0.000 0.432 31 K N 1.014 121.372 120.400 -0.071 0.000 2.062 31 K HA -0.049 4.277 4.320 0.010 0.000 0.205 31 K C 2.151 178.687 176.600 -0.107 0.000 1.051 31 K CA 1.847 58.047 56.287 -0.145 0.000 0.941 31 K CB -0.344 32.091 32.500 -0.108 0.000 0.719 31 K HN 0.326 nan 8.250 nan 0.000 0.440 32 T N 2.040 116.576 114.554 -0.030 0.000 2.759 32 T HA -0.124 4.232 4.350 0.010 0.000 0.269 32 T C 1.689 176.441 174.700 0.087 0.000 1.042 32 T CA 0.895 63.028 62.100 0.056 0.000 1.140 32 T CB -0.135 68.724 68.868 -0.016 0.000 0.864 32 T HN -0.006 nan 8.240 nan 0.000 0.455 33 L N 0.688 121.919 121.223 0.012 0.000 2.017 33 L HA 0.001 4.347 4.340 0.010 0.000 0.208 33 L C 2.168 179.025 176.870 -0.022 0.000 1.073 33 L CA 1.416 56.280 54.840 0.039 0.000 0.745 33 L CB -1.127 40.969 42.059 0.062 0.000 0.894 33 L HN 0.191 nan 8.230 nan 0.000 0.432 34 L N -0.691 120.392 121.223 -0.234 0.000 2.012 34 L HA -0.257 4.089 4.340 0.010 0.000 0.210 34 L C 2.651 179.135 176.870 -0.644 0.000 1.073 34 L CA 1.846 56.196 54.840 -0.818 0.000 0.748 34 L CB -1.195 39.965 42.059 -1.498 0.000 0.891 34 L HN 0.499 nan 8.230 nan 0.000 0.431 35 Q N -1.562 118.061 119.800 -0.295 0.000 2.050 35 Q HA -0.239 4.107 4.340 0.010 0.000 0.202 35 Q C 1.694 177.669 176.000 -0.042 0.000 0.980 35 Q CA 1.737 57.502 55.803 -0.064 0.000 0.840 35 Q CB -0.198 28.531 28.738 -0.015 0.000 0.898 35 Q HN 0.515 nan 8.270 nan 0.000 0.424 36 Y N 0.679 120.993 120.300 0.024 0.000 2.471 36 Y HA 0.176 4.731 4.550 0.010 0.000 0.286 36 Y C 0.798 176.761 175.900 0.105 0.000 1.188 36 Y CA 0.090 58.235 58.100 0.075 0.000 1.286 36 Y CB 0.279 38.758 38.460 0.032 0.000 1.072 36 Y HN 0.011 nan 8.280 nan 0.000 0.517 37 S N 2.473 118.274 115.700 0.168 0.000 2.568 37 S HA 0.119 4.595 4.470 0.010 0.000 0.282 37 S C -2.046 172.748 174.600 0.324 0.000 1.338 37 S CA -1.334 56.970 58.200 0.174 0.000 1.045 37 S CB 0.403 63.610 63.200 0.011 0.000 0.873 37 S HN 0.098 nan 8.310 nan 0.000 0.516 38 P HA 0.384 nan 4.420 nan 0.000 0.278 38 P C -1.232 176.258 177.300 0.317 0.000 1.266 38 P CA -0.508 62.740 63.100 0.247 0.000 0.807 38 P CB 1.062 32.859 31.700 0.162 0.000 1.094 39 S N -1.879 113.929 115.700 0.180 0.000 2.552 39 S HA 0.285 4.761 4.470 0.010 0.000 0.272 39 S C -0.555 174.044 174.600 -0.002 0.000 1.150 39 S CA -0.830 57.414 58.200 0.074 0.000 0.849 39 S CB 0.725 63.833 63.200 -0.153 0.000 1.113 39 S HN 0.440 nan 8.310 nan 0.000 0.458 40 S N 1.257 116.938 115.700 -0.032 0.000 2.575 40 S HA 0.310 4.786 4.470 0.010 0.000 0.295 40 S C 1.124 175.765 174.600 0.069 0.000 1.267 40 S CA 1.318 59.548 58.200 0.049 0.000 1.074 40 S CB -1.030 62.268 63.200 0.163 0.000 0.829 40 S HN 1.614 nan 8.310 nan 0.000 0.497 41 T N 3.891 118.514 114.554 0.115 0.000 7.578 41 T HA -0.266 4.090 4.350 0.010 0.000 0.299 41 T C 0.551 175.310 174.700 0.097 0.000 2.097 41 T CA 1.595 63.790 62.100 0.158 0.000 3.248 41 T CB -1.831 67.223 68.868 0.310 0.000 2.014 41 T HN 1.167 nan 8.240 nan 0.000 1.198 42 N N -0.494 118.225 118.700 0.032 0.000 2.741 42 N HA -0.223 4.523 4.740 0.010 0.000 0.250 42 N C 1.065 176.540 175.510 -0.059 0.000 1.115 42 N CA 1.933 54.979 53.050 -0.007 0.000 0.724 42 N CB -1.400 37.106 38.487 0.032 0.000 1.090 42 N HN 0.857 nan 8.380 nan 0.000 0.558 43 S N -0.768 114.876 115.700 -0.094 0.000 2.423 43 S HA -0.167 4.309 4.470 0.010 0.000 0.231 43 S C 0.694 175.196 174.600 -0.164 0.000 1.014 43 S CA 1.186 59.342 58.200 -0.074 0.000 0.965 43 S CB -0.296 62.823 63.200 -0.135 0.000 0.785 43 S HN 0.525 nan 8.310 nan 0.000 0.495 44 Q N 1.422 120.869 119.800 -0.588 0.000 2.431 44 Q HA -0.108 4.238 4.340 0.010 0.000 0.344 44 Q C -2.274 173.122 176.000 -1.006 0.000 1.384 44 Q CA 0.480 55.504 55.803 -1.299 0.000 0.984 44 Q CB -1.554 26.840 28.738 -0.574 0.000 1.204 44 Q HN 0.594 nan 8.270 nan 0.000 0.392 45 P HA 0.019 nan 4.420 nan 0.000 0.225 45 P C -0.951 176.150 177.300 -0.332 0.000 1.768 45 P CA 0.357 63.104 63.100 -0.589 0.000 0.943 45 P CB -0.699 30.694 31.700 -0.511 0.000 1.936 46 W N -0.333 120.863 121.300 -0.174 0.000 3.042 46 W HA 0.696 5.363 4.660 0.011 0.000 0.342 46 W C -1.787 174.392 176.519 -0.566 0.000 1.240 46 W CA -1.441 55.698 57.345 -0.343 0.000 1.166 46 W CB 0.233 29.434 29.460 -0.431 0.000 1.469 46 W HN 0.020 nan 8.180 nan 0.000 0.579 47 H N -0.162 118.484 119.070 -0.707 0.000 2.974 47 H HA 0.671 5.233 4.556 0.010 0.000 0.366 47 H C -1.902 172.787 175.328 -1.065 0.000 1.155 47 H CA -1.113 54.363 56.048 -0.953 0.000 1.186 47 H CB 1.540 30.486 29.762 -1.361 0.000 1.799 47 H HN 0.304 nan 8.280 nan 0.000 0.541 48 F N 3.990 123.510 119.950 -0.716 0.000 2.520 48 F HA 0.487 5.020 4.527 0.010 0.000 0.322 48 F C -0.429 175.048 175.800 -0.539 0.000 1.103 48 F CA -0.815 56.796 58.000 -0.650 0.000 0.926 48 F CB 1.453 39.990 39.000 -0.771 0.000 1.154 48 F HN 0.273 nan 8.300 nan 0.000 0.453 49 I N 3.423 123.813 120.570 -0.300 0.000 2.355 49 I HA 0.379 4.555 4.170 0.010 0.000 0.288 49 I C -1.027 174.896 176.117 -0.323 0.000 0.999 49 I CA -0.823 60.277 61.300 -0.332 0.000 1.163 49 I CB 1.628 39.309 38.000 -0.532 0.000 1.316 49 I HN 0.266 nan 8.210 nan 0.000 0.454 50 V N 6.481 126.247 119.914 -0.247 0.000 2.294 50 V HA 0.459 4.585 4.120 0.010 0.000 0.272 50 V C 0.483 176.478 176.094 -0.164 0.000 1.027 50 V CA -0.544 61.637 62.300 -0.198 0.000 0.823 50 V CB 1.215 32.953 31.823 -0.141 0.000 1.030 50 V HN 0.794 nan 8.190 nan 0.000 0.457 51 A N 3.767 126.479 122.820 -0.179 0.000 2.276 51 A HA 0.635 4.961 4.320 0.010 0.000 0.300 51 A C 0.915 178.362 177.584 -0.229 0.000 1.235 51 A CA 0.255 52.199 52.037 -0.155 0.000 0.867 51 A CB 0.768 19.700 19.000 -0.113 0.000 1.137 51 A HN 1.033 nan 8.150 nan 0.000 0.527 52 S N 0.904 116.440 115.700 -0.274 0.000 2.628 52 S HA 0.107 4.583 4.470 0.010 0.000 0.246 52 S C 0.813 175.253 174.600 -0.267 0.000 1.062 52 S CA 0.622 58.542 58.200 -0.467 0.000 1.028 52 S CB -0.567 62.157 63.200 -0.792 0.000 0.985 52 S HN 1.085 nan 8.310 nan 0.000 0.551 53 T N 0.041 114.503 114.554 -0.154 0.000 2.874 53 T HA 0.511 4.867 4.350 0.010 0.000 0.281 53 T C 0.829 175.483 174.700 -0.075 0.000 0.994 53 T CA -0.209 61.834 62.100 -0.094 0.000 1.015 53 T CB 1.323 70.159 68.868 -0.054 0.000 1.028 53 T HN 0.025 nan 8.240 nan 0.000 0.523 54 E N 0.258 120.426 120.200 -0.053 0.000 2.077 54 E HA -0.153 4.203 4.350 0.010 0.000 0.193 54 E C 2.039 178.622 176.600 -0.028 0.000 0.989 54 E CA 1.735 58.111 56.400 -0.040 0.000 0.800 54 E CB -0.189 29.494 29.700 -0.027 0.000 0.746 54 E HN 0.907 nan 8.360 nan 0.000 0.452 55 E N -1.055 119.132 120.200 -0.021 0.000 2.072 55 E HA -0.134 4.222 4.350 0.010 0.000 0.191 55 E C 2.030 178.632 176.600 0.003 0.000 0.985 55 E CA 1.187 57.580 56.400 -0.012 0.000 0.801 55 E CB -0.391 29.302 29.700 -0.011 0.000 0.750 55 E HN 0.335 nan 8.360 nan 0.000 0.452 56 G N 0.872 109.678 108.800 0.010 0.000 2.421 56 G HA2 -0.275 3.691 3.960 0.010 0.000 0.216 56 G HA3 -0.275 3.691 3.960 0.010 0.000 0.216 56 G C 1.535 176.471 174.900 0.061 0.000 1.171 56 G CA 0.939 46.075 45.100 0.060 0.000 0.775 56 G HN 0.169 nan 8.290 nan 0.000 0.543 57 K N 0.567 120.961 120.400 -0.010 0.000 2.147 57 K HA 0.121 4.447 4.320 0.010 0.000 0.205 57 K C 2.847 179.444 176.600 -0.004 0.000 1.049 57 K CA 0.974 57.243 56.287 -0.031 0.000 0.936 57 K CB -0.191 32.263 32.500 -0.077 0.000 0.722 57 K HN 0.271 nan 8.250 nan 0.000 0.446 58 A N 1.290 124.110 122.820 0.001 0.000 1.902 58 A HA -0.178 4.148 4.320 0.010 0.000 0.217 58 A C 1.999 179.593 177.584 0.017 0.000 1.181 58 A CA 1.399 53.438 52.037 0.004 0.000 0.623 58 A CB -0.369 18.630 19.000 -0.003 0.000 0.818 58 A HN 0.190 nan 8.150 nan 0.000 0.443 59 R N -0.682 119.831 120.500 0.023 0.000 2.091 59 R HA -0.097 4.249 4.340 0.010 0.000 0.238 59 R C 2.013 178.367 176.300 0.090 0.000 1.136 59 R CA 1.517 57.614 56.100 -0.005 0.000 0.959 59 R CB -0.587 29.656 30.300 -0.095 0.000 0.856 59 R HN 0.396 nan 8.270 nan 0.000 0.437 60 V N 0.979 121.006 119.914 0.189 0.000 2.358 60 V HA -0.220 3.906 4.120 0.010 0.000 0.246 60 V C 2.444 178.582 176.094 0.073 0.000 1.047 60 V CA 1.866 64.276 62.300 0.183 0.000 1.035 60 V CB -0.715 31.139 31.823 0.052 0.000 0.658 60 V HN 0.409 nan 8.190 nan 0.000 0.452 61 A N -0.137 122.706 122.820 0.038 0.000 1.940 61 A HA -0.283 4.043 4.320 0.010 0.000 0.219 61 A C 2.242 179.863 177.584 0.063 0.000 1.176 61 A CA 2.073 54.127 52.037 0.029 0.000 0.631 61 A CB -0.511 18.499 19.000 0.017 0.000 0.814 61 A HN 0.565 nan 8.150 nan 0.000 0.446 62 K N 0.397 120.834 120.400 0.062 0.000 2.127 62 K HA -0.206 4.120 4.320 0.010 0.000 0.208 62 K C 2.210 178.876 176.600 0.111 0.000 1.047 62 K CA 1.779 58.107 56.287 0.068 0.000 0.927 62 K CB -0.337 32.186 32.500 0.039 0.000 0.716 62 K HN 0.708 nan 8.250 nan 0.000 0.450 63 S N 0.158 115.944 115.700 0.142 0.000 2.500 63 S HA -0.042 4.434 4.470 0.010 0.000 0.239 63 S C 1.812 176.568 174.600 0.261 0.000 0.989 63 S CA 0.873 59.203 58.200 0.217 0.000 0.951 63 S CB 0.040 63.419 63.200 0.299 0.000 0.759 63 S HN 0.308 nan 8.310 nan 0.000 0.523 64 A N 0.521 123.465 122.820 0.207 0.000 2.303 64 A HA 0.770 5.096 4.320 0.010 0.000 0.217 64 A C 1.109 178.839 177.584 0.244 0.000 1.205 64 A CA 0.196 52.384 52.037 0.251 0.000 0.875 64 A CB -0.478 18.605 19.000 0.139 0.000 0.910 64 A HN 0.762 nan 8.150 nan 0.000 0.501 65 A N -0.740 122.186 122.820 0.176 0.000 2.445 65 A HA 0.524 4.850 4.320 0.010 0.000 0.242 65 A C 1.375 179.040 177.584 0.135 0.000 1.075 65 A CA 0.776 52.894 52.037 0.134 0.000 0.777 65 A CB -0.421 18.636 19.000 0.094 0.000 1.013 65 A HN 2.063 nan 8.150 nan 0.000 0.493 66 G N 0.902 109.757 108.800 0.092 0.000 2.936 66 G HA2 -0.268 3.698 3.960 0.010 0.000 0.237 66 G HA3 -0.268 3.698 3.960 0.010 0.000 0.237 66 G C 0.929 175.827 174.900 -0.004 0.000 1.403 66 G CA 0.433 45.559 45.100 0.043 0.000 1.011 66 G HN 0.962 nan 8.290 nan 0.000 0.568 67 N N 0.494 119.111 118.700 -0.138 0.000 2.461 67 N HA 0.119 4.865 4.740 0.010 0.000 0.188 67 N C 0.492 175.812 175.510 -0.318 0.000 1.134 67 N CA 0.711 53.583 53.050 -0.297 0.000 0.878 67 N CB 0.025 38.217 38.487 -0.492 0.000 0.972 67 N HN 0.491 nan 8.380 nan 0.000 0.456 68 Y N -0.595 119.850 120.300 0.241 0.000 2.734 68 Y HA 0.276 4.832 4.550 0.009 0.000 0.278 68 Y C 1.562 177.624 175.900 0.269 0.000 1.108 68 Y CA -0.469 57.840 58.100 0.348 0.000 1.211 68 Y CB 0.112 38.705 38.460 0.221 0.000 1.182 68 Y HN -0.206 nan 8.280 nan 0.000 0.547 69 V N 0.195 120.328 119.914 0.365 0.000 2.469 69 V HA -0.351 3.775 4.120 0.010 0.000 0.251 69 V C 2.300 178.568 176.094 0.290 0.000 1.064 69 V CA 2.223 64.680 62.300 0.262 0.000 1.066 69 V CB -0.865 31.073 31.823 0.192 0.000 0.667 69 V HN 0.617 nan 8.190 nan 0.000 0.461 70 F N 1.327 121.365 119.950 0.147 0.000 2.333 70 F HA -0.039 4.491 4.527 0.006 0.000 0.300 70 F C 1.715 177.614 175.800 0.164 0.000 1.083 70 F CA 1.143 59.234 58.000 0.152 0.000 1.395 70 F CB -1.038 38.055 39.000 0.155 0.000 1.056 70 F HN 0.183 nan 8.300 nan 0.000 0.529 71 N N 0.495 118.903 118.700 -0.485 0.000 2.325 71 N HA -0.044 4.702 4.740 0.010 0.000 0.182 71 N C 1.687 177.130 175.510 -0.112 0.000 1.088 71 N CA 0.604 53.405 53.050 -0.414 0.000 0.879 71 N CB -0.171 38.004 38.487 -0.521 0.000 0.983 71 N HN 0.573 nan 8.380 nan 0.000 0.471 72 E N 1.555 121.750 120.200 -0.009 0.000 2.051 72 E HA -0.085 4.271 4.350 0.010 0.000 0.192 72 E C 1.660 178.277 176.600 0.030 0.000 0.991 72 E CA 0.927 57.347 56.400 0.032 0.000 0.799 72 E CB 0.217 29.962 29.700 0.076 0.000 0.748 72 E HN 0.218 nan 8.360 nan 0.000 0.449 73 R N 0.844 121.380 120.500 0.059 0.000 2.091 73 R HA -0.080 4.266 4.340 0.010 0.000 0.238 73 R C 1.092 177.441 176.300 0.081 0.000 1.136 73 R CA 0.932 57.077 56.100 0.075 0.000 0.959 73 R CB -0.199 30.166 30.300 0.108 0.000 0.856 73 R HN 0.049 nan 8.270 nan 0.000 0.437 77 D N 1.306 121.684 120.400 -0.037 0.000 2.289 77 D HA 0.191 4.837 4.640 0.010 0.000 0.207 77 D C 1.155 177.403 176.300 -0.086 0.000 0.966 77 D CA 0.752 54.752 54.000 -0.000 0.000 0.868 77 D CB 0.627 41.499 40.800 0.120 0.000 0.943 77 D HN 0.280 nan 8.370 nan 0.000 0.514 78 A N 0.597 123.200 122.820 -0.362 0.000 2.425 78 A HA 0.188 4.514 4.320 0.010 0.000 0.242 78 A C 1.642 179.081 177.584 -0.243 0.000 1.077 78 A CA 0.107 51.777 52.037 -0.611 0.000 0.781 78 A CB 0.842 19.174 19.000 -1.114 0.000 1.020 78 A HN 0.046 nan 8.150 nan 0.000 0.494 79 S N 0.518 116.155 115.700 -0.105 0.000 2.343 79 S HA -0.092 4.384 4.470 0.010 0.000 0.219 79 S C 0.598 175.210 174.600 0.020 0.000 1.033 79 S CA 1.510 59.740 58.200 0.049 0.000 1.014 79 S CB -0.427 62.895 63.200 0.203 0.000 0.915 79 S HN 0.805 nan 8.310 nan 0.000 0.435 80 H N -0.968 118.017 119.070 -0.141 0.000 2.538 80 H HA 0.637 5.199 4.556 0.010 0.000 0.353 80 H C -1.204 174.024 175.328 -0.167 0.000 1.109 80 H CA -0.544 55.427 56.048 -0.128 0.000 1.192 80 H CB 1.822 31.532 29.762 -0.086 0.000 1.555 80 H HN 0.038 nan 8.280 nan 0.000 0.518 81 V N 4.117 123.973 119.914 -0.096 0.000 2.376 81 V HA 0.256 4.382 4.120 0.010 0.000 0.287 81 V C -0.478 175.519 176.094 -0.162 0.000 1.015 81 V CA -0.755 61.460 62.300 -0.143 0.000 0.834 81 V CB 1.577 33.293 31.823 -0.178 0.000 1.001 81 V HN 0.507 nan 8.190 nan 0.000 0.428 82 V N 5.960 125.776 119.914 -0.163 0.000 2.407 82 V HA 0.398 4.524 4.120 0.010 0.000 0.278 82 V C 0.015 175.948 176.094 -0.268 0.000 1.037 82 V CA -0.525 61.597 62.300 -0.295 0.000 0.900 82 V CB 1.805 33.330 31.823 -0.498 0.000 0.983 82 V HN 0.593 nan 8.190 nan 0.000 0.459 83 V N 5.894 125.609 119.914 -0.332 0.000 2.350 83 V HA 0.409 4.535 4.120 0.010 0.000 0.276 83 V C -0.329 175.622 176.094 -0.239 0.000 1.028 83 V CA -0.395 61.748 62.300 -0.262 0.000 0.860 83 V CB 0.879 32.508 31.823 -0.323 0.000 0.990 83 V HN 0.648 nan 8.190 nan 0.000 0.453 84 F N 3.754 123.575 119.950 -0.214 0.000 2.421 84 F HA 0.442 4.975 4.527 0.009 0.000 0.358 84 F C 0.614 176.336 175.800 -0.130 0.000 1.115 84 F CA -0.197 57.710 58.000 -0.155 0.000 1.160 84 F CB 0.755 39.638 39.000 -0.195 0.000 1.123 84 F HN 0.421 nan 8.300 nan 0.000 0.508 85 C N 2.727 121.995 119.300 -0.054 0.000 2.507 85 C HA 0.894 5.360 4.460 0.010 0.000 0.319 85 C C 0.189 175.199 174.990 0.033 0.000 1.208 85 C CA -1.042 57.970 59.018 -0.009 0.000 1.619 85 C CB 0.748 28.438 27.740 -0.083 0.000 2.230 85 C HN 0.910 nan 8.230 nan 0.000 0.492 86 A N 2.075 124.966 122.820 0.118 0.000 2.340 86 A HA 0.674 5.000 4.320 0.010 0.000 0.331 86 A C -0.352 177.312 177.584 0.132 0.000 1.140 86 A CA -0.567 51.541 52.037 0.118 0.000 0.801 86 A CB 0.508 19.565 19.000 0.094 0.000 1.234 86 A HN 0.894 nan 8.150 nan 0.000 0.469 87 K N 0.394 120.800 120.400 0.011 0.000 2.414 87 K HA 0.164 4.490 4.320 0.010 0.000 0.272 87 K C 1.068 177.562 176.600 -0.177 0.000 0.993 87 K CA 0.818 56.968 56.287 -0.229 0.000 0.964 87 K CB 0.464 32.666 32.500 -0.496 0.000 0.925 87 K HN 0.824 nan 8.250 nan 0.000 0.487 88 T N -1.405 113.018 114.554 -0.219 0.000 3.081 88 T HA 0.328 4.684 4.350 0.010 0.000 0.250 88 T C 0.412 175.051 174.700 -0.102 0.000 1.100 88 T CA 0.012 62.041 62.100 -0.118 0.000 1.038 88 T CB 0.281 69.089 68.868 -0.100 0.000 0.962 88 T HN 0.572 nan 8.240 nan 0.000 0.516 92 D N 0.127 120.579 120.400 0.087 0.000 2.265 92 D HA -0.077 4.569 4.640 0.010 0.000 0.208 92 D C 1.995 178.351 176.300 0.094 0.000 0.977 92 D CA 0.915 54.966 54.000 0.086 0.000 0.871 92 D CB 0.277 41.109 40.800 0.053 0.000 0.925 92 D HN 0.236 nan 8.370 nan 0.000 0.485 93 V N 0.100 120.078 119.914 0.106 0.000 2.358 93 V HA -0.186 3.940 4.120 0.010 0.000 0.246 93 V C 1.908 178.077 176.094 0.124 0.000 1.047 93 V CA 1.099 63.457 62.300 0.098 0.000 1.035 93 V CB -0.437 31.446 31.823 0.100 0.000 0.658 93 V HN 0.511 nan 8.190 nan 0.000 0.452 94 W N -0.010 121.289 121.300 -0.003 0.000 2.388 94 W HA -0.096 4.570 4.660 0.010 0.000 0.294 94 W C 2.023 178.544 176.519 0.003 0.000 1.212 94 W CA 1.053 58.394 57.345 -0.006 0.000 1.271 94 W CB 0.012 29.457 29.460 -0.025 0.000 1.126 94 W HN 0.194 nan 8.180 nan 0.000 0.535 95 L N 0.883 122.223 121.223 0.194 0.000 2.141 95 L HA -0.194 4.152 4.340 0.010 0.000 0.209 95 L C 2.429 179.316 176.870 0.029 0.000 1.094 95 L CA 1.517 56.429 54.840 0.121 0.000 0.763 95 L CB -1.514 40.627 42.059 0.137 0.000 0.908 95 L HN -0.061 nan 8.230 nan 0.000 0.437 96 K N 0.081 120.490 120.400 0.015 0.000 2.057 96 K HA -0.146 4.180 4.320 0.010 0.000 0.206 96 K C 2.128 178.689 176.600 -0.064 0.000 1.050 96 K CA 0.821 57.102 56.287 -0.010 0.000 0.935 96 K CB -0.300 32.200 32.500 0.001 0.000 0.715 96 K HN 0.111 nan 8.250 nan 0.000 0.439 97 L N 1.047 122.183 121.223 -0.145 0.000 2.042 97 L HA -0.168 4.178 4.340 0.010 0.000 0.210 97 L C 2.219 178.936 176.870 -0.254 0.000 1.076 97 L CA 1.368 56.060 54.840 -0.248 0.000 0.749 97 L CB -0.528 41.251 42.059 -0.467 0.000 0.893 97 L HN -0.121 nan 8.230 nan 0.000 0.432 98 V N -1.568 118.177 119.914 -0.282 0.000 2.237 98 V HA -0.264 3.862 4.120 0.010 0.000 0.245 98 V C 2.455 178.529 176.094 -0.034 0.000 1.046 98 V CA 1.729 63.919 62.300 -0.183 0.000 1.007 98 V CB -0.576 31.171 31.823 -0.126 0.000 0.638 98 V HN 0.368 nan 8.190 nan 0.000 0.445 99 V N 0.200 120.133 119.914 0.033 0.000 2.720 99 V HA -0.229 3.897 4.120 0.010 0.000 0.256 99 V C 2.011 178.216 176.094 0.185 0.000 1.082 99 V CA 2.292 64.683 62.300 0.152 0.000 1.101 99 V CB -0.517 31.365 31.823 0.098 0.000 0.693 99 V HN 0.609 nan 8.190 nan 0.000 0.479 100 D N -1.210 119.230 120.400 0.066 0.000 2.277 100 D HA -0.069 4.577 4.640 0.010 0.000 0.208 100 D C 2.195 178.513 176.300 0.031 0.000 0.962 100 D CA 0.574 54.608 54.000 0.057 0.000 0.865 100 D CB 0.000 40.803 40.800 0.004 0.000 0.939 100 D HN 0.405 nan 8.370 nan 0.000 0.510 101 Q N 0.608 120.401 119.800 -0.013 0.000 2.096 101 Q HA -0.046 4.300 4.340 0.010 0.000 0.197 101 Q C 1.904 177.870 176.000 -0.056 0.000 0.964 101 Q CA 0.768 56.543 55.803 -0.047 0.000 0.838 101 Q CB 0.058 28.744 28.738 -0.087 0.000 0.906 101 Q HN 0.475 nan 8.270 nan 0.000 0.444 102 E N 0.667 120.834 120.200 -0.054 0.000 2.110 102 E HA -0.195 4.161 4.350 0.010 0.000 0.193 102 E C 1.596 177.988 176.600 -0.347 0.000 0.988 102 E CA 1.109 57.376 56.400 -0.222 0.000 0.804 102 E CB -0.003 29.539 29.700 -0.262 0.000 0.745 102 E HN 0.283 nan 8.360 nan 0.000 0.458 103 D N 0.742 121.108 120.400 -0.055 0.000 2.084 103 D HA -0.130 4.516 4.640 0.010 0.000 0.194 103 D C 1.959 178.255 176.300 -0.006 0.000 0.990 103 D CA 1.697 55.750 54.000 0.088 0.000 0.826 103 D CB -0.185 40.798 40.800 0.304 0.000 0.971 103 D HN 0.101 nan 8.370 nan 0.000 0.453 104 A N 0.425 123.244 122.820 -0.001 0.000 1.940 104 A HA -0.181 4.145 4.320 0.010 0.000 0.219 104 A C 1.832 179.394 177.584 -0.037 0.000 1.176 104 A CA 1.905 53.935 52.037 -0.012 0.000 0.631 104 A CB -0.534 18.459 19.000 -0.012 0.000 0.814 104 A HN 0.227 nan 8.150 nan 0.000 0.446 105 D N -1.071 119.287 120.400 -0.070 0.000 2.363 105 D HA 0.198 4.844 4.640 0.010 0.000 0.226 105 D C 1.217 177.460 176.300 -0.095 0.000 1.020 105 D CA 1.120 55.076 54.000 -0.073 0.000 0.892 105 D CB -0.161 40.592 40.800 -0.078 0.000 0.900 105 D HN 0.638 nan 8.370 nan 0.000 0.531 106 G N 1.616 110.342 108.800 -0.122 0.000 2.248 106 G HA2 -0.334 3.632 3.960 0.010 0.000 0.263 106 G HA3 -0.334 3.632 3.960 0.010 0.000 0.263 106 G C 0.882 175.670 174.900 -0.187 0.000 1.082 106 G CA -0.125 44.906 45.100 -0.115 0.000 0.863 106 G HN 0.321 nan 8.290 nan 0.000 0.495 107 R N -1.233 119.020 120.500 -0.411 0.000 2.300 107 R HA 0.297 4.643 4.340 0.010 0.000 0.199 107 R C 0.190 176.221 176.300 -0.448 0.000 0.920 107 R CA 0.338 56.145 56.100 -0.489 0.000 1.046 107 R CB 0.283 30.181 30.300 -0.669 0.000 0.984 107 R HN 0.455 nan 8.270 nan 0.000 0.493 108 F N -0.897 119.061 119.950 0.014 0.000 2.467 108 F HA 0.380 4.913 4.527 0.010 0.000 0.336 108 F C 0.920 176.726 175.800 0.011 0.000 1.123 108 F CA -1.016 56.991 58.000 0.013 0.000 0.964 108 F CB 1.718 40.724 39.000 0.011 0.000 1.136 108 F HN -0.140 nan 8.300 nan 0.000 0.447 109 A N 1.786 124.719 122.820 0.188 0.000 2.178 109 A HA 0.215 4.541 4.320 0.010 0.000 0.211 109 A C 0.766 178.405 177.584 0.093 0.000 1.157 109 A CA 0.986 53.086 52.037 0.106 0.000 0.780 109 A CB -0.295 18.750 19.000 0.074 0.000 0.828 109 A HN 0.730 nan 8.150 nan 0.000 0.476 110 T N -6.534 108.084 114.554 0.106 0.000 2.821 110 T HA 0.506 4.862 4.350 0.010 0.000 0.306 110 T C -2.781 171.940 174.700 0.034 0.000 1.313 110 T CA -1.172 60.963 62.100 0.058 0.000 1.012 110 T CB 1.529 70.417 68.868 0.033 0.000 1.298 110 T HN -0.164 nan 8.240 nan 0.000 0.502 111 P HA -0.002 nan 4.420 nan 0.000 0.217 111 P C 1.041 178.297 177.300 -0.074 0.000 1.150 111 P CA 1.039 64.121 63.100 -0.029 0.000 0.832 111 P CB 0.082 31.772 31.700 -0.017 0.000 0.787 112 E N -0.162 120.007 120.200 -0.051 0.000 2.110 112 E HA -0.126 4.230 4.350 0.010 0.000 0.193 112 E C 2.116 178.657 176.600 -0.099 0.000 0.988 112 E CA 1.426 57.788 56.400 -0.063 0.000 0.804 112 E CB -1.189 28.491 29.700 -0.034 0.000 0.745 112 E HN 0.157 nan 8.360 nan 0.000 0.458 113 A N 1.214 123.983 122.820 -0.086 0.000 1.902 113 A HA -0.262 4.064 4.320 0.010 0.000 0.217 113 A C 2.112 179.455 177.584 -0.402 0.000 1.181 113 A CA 1.887 53.862 52.037 -0.103 0.000 0.623 113 A CB -0.463 18.570 19.000 0.056 0.000 0.818 113 A HN 0.178 nan 8.150 nan 0.000 0.443 114 K N -0.350 119.682 120.400 -0.614 0.000 2.057 114 K HA -0.053 4.273 4.320 0.010 0.000 0.206 114 K C 2.154 178.424 176.600 -0.551 0.000 1.050 114 K CA 1.226 56.853 56.287 -1.100 0.000 0.935 114 K CB -0.347 31.756 32.500 -0.661 0.000 0.715 114 K HN 0.338 nan 8.250 nan 0.000 0.439 115 A N 1.125 123.768 122.820 -0.296 0.000 1.877 115 A HA -0.091 4.235 4.320 0.010 0.000 0.216 115 A C 2.353 179.852 177.584 -0.142 0.000 1.186 115 A CA 1.863 53.798 52.037 -0.170 0.000 0.620 115 A CB -0.886 18.049 19.000 -0.109 0.000 0.822 115 A HN 0.492 nan 8.150 nan 0.000 0.443 116 A N 0.126 122.862 122.820 -0.141 0.000 1.972 116 A HA -0.215 4.111 4.320 0.010 0.000 0.219 116 A C 2.066 179.612 177.584 -0.064 0.000 1.169 116 A CA 1.803 53.789 52.037 -0.085 0.000 0.635 116 A CB -0.652 18.310 19.000 -0.063 0.000 0.810 116 A HN 0.650 nan 8.150 nan 0.000 0.446 117 N N -0.085 118.541 118.700 -0.124 0.000 2.171 117 N HA -0.176 4.570 4.740 0.010 0.000 0.184 117 N C 1.439 176.951 175.510 0.005 0.000 1.021 117 N CA 1.694 54.724 53.050 -0.034 0.000 0.854 117 N CB -0.272 38.170 38.487 -0.075 0.000 0.994 117 N HN 0.387 nan 8.380 nan 0.000 0.426 118 D N 1.004 121.363 120.400 -0.068 0.000 2.144 118 D HA -0.153 4.493 4.640 0.010 0.000 0.199 118 D C 1.961 178.278 176.300 0.030 0.000 0.984 118 D CA 1.018 55.013 54.000 -0.010 0.000 0.834 118 D CB -0.118 40.652 40.800 -0.050 0.000 0.955 118 D HN 0.319 nan 8.370 nan 0.000 0.465 119 K N -0.389 120.014 120.400 0.005 0.000 2.057 119 K HA -0.073 4.253 4.320 0.010 0.000 0.206 119 K C 2.120 178.754 176.600 0.056 0.000 1.050 119 K CA 1.457 57.754 56.287 0.016 0.000 0.935 119 K CB -0.443 32.045 32.500 -0.020 0.000 0.715 119 K HN 0.172 nan 8.250 nan 0.000 0.439 120 G N 1.215 110.060 108.800 0.076 0.000 2.402 120 G HA2 -0.270 3.696 3.960 0.010 0.000 0.216 120 G HA3 -0.270 3.696 3.960 0.010 0.000 0.216 120 G C 1.600 176.693 174.900 0.321 0.000 1.162 120 G CA 0.728 45.923 45.100 0.158 0.000 0.777 120 G HN 0.349 nan 8.290 nan 0.000 0.539 121 R N 0.539 121.206 120.500 0.278 0.000 2.075 121 R HA 0.012 4.358 4.340 0.010 0.000 0.232 121 R C 2.382 178.854 176.300 0.288 0.000 1.126 121 R CA 1.446 57.748 56.100 0.336 0.000 0.963 121 R CB -0.221 30.224 30.300 0.243 0.000 0.858 121 R HN 0.250 nan 8.270 nan 0.000 0.435 122 K N -0.428 120.078 120.400 0.177 0.000 2.211 122 K HA -0.137 4.189 4.320 0.010 0.000 0.203 122 K C 1.785 178.410 176.600 0.041 0.000 1.050 122 K CA 1.194 57.547 56.287 0.111 0.000 0.945 122 K CB -0.177 32.366 32.500 0.070 0.000 0.732 122 K HN 0.180 nan 8.250 nan 0.000 0.451 123 F N 0.493 120.354 119.950 -0.149 0.000 2.186 123 F HA -0.148 4.385 4.527 0.010 0.000 0.299 123 F C 1.427 176.935 175.800 -0.487 0.000 1.090 123 F CA 1.405 59.188 58.000 -0.361 0.000 1.307 123 F CB -0.043 38.635 39.000 -0.536 0.000 1.019 123 F HN -0.120 nan 8.300 nan 0.000 0.489 124 F N -0.081 119.862 119.950 -0.013 0.000 2.416 124 F HA 0.138 4.671 4.527 0.010 0.000 0.296 124 F C 2.459 178.081 175.800 -0.297 0.000 1.099 124 F CA 0.645 58.520 58.000 -0.209 0.000 1.427 124 F CB -0.902 38.121 39.000 0.038 0.000 1.079 124 F HN 0.046 nan 8.300 nan 0.000 0.536 125 A N -0.564 122.280 122.820 0.041 0.000 1.898 125 A HA -0.078 4.248 4.320 0.010 0.000 0.216 125 A C 1.145 178.684 177.584 -0.075 0.000 1.181 125 A CA 0.979 53.059 52.037 0.072 0.000 0.620 125 A CB -0.576 18.549 19.000 0.209 0.000 0.819 125 A HN 0.107 nan 8.150 nan 0.000 0.442 129 R N 2.222 122.669 120.500 -0.088 0.000 2.062 129 R HA 0.080 4.426 4.340 0.010 0.000 0.226 129 R C 1.364 177.494 176.300 -0.283 0.000 1.125 129 R CA 1.154 57.196 56.100 -0.097 0.000 0.966 129 R CB 0.024 30.310 30.300 -0.023 0.000 0.861 129 R HN 0.121 nan 8.270 nan 0.000 0.433 130 K N 0.246 120.461 120.400 -0.308 0.000 2.044 130 K HA -0.000 4.326 4.320 0.010 0.000 0.204 130 K C 1.662 177.940 176.600 -0.537 0.000 1.045 130 K CA 1.451 57.521 56.287 -0.362 0.000 0.951 130 K CB 0.096 32.468 32.500 -0.214 0.000 0.738 130 K HN 0.214 nan 8.250 nan 0.000 0.443 131 D N 0.694 120.839 120.400 -0.426 0.000 2.197 131 D HA -0.019 4.627 4.640 0.010 0.000 0.212 131 D C 1.968 178.102 176.300 -0.277 0.000 0.963 131 D CA 0.907 54.714 54.000 -0.322 0.000 0.864 131 D CB 0.104 40.743 40.800 -0.269 0.000 1.009 131 D HN 0.078 nan 8.370 nan 0.000 0.479 132 L N -0.282 120.766 121.223 -0.292 0.000 2.354 132 L HA 0.073 4.419 4.340 0.010 0.000 0.212 132 L C 0.246 177.119 176.870 0.006 0.000 1.091 132 L CA 0.263 55.029 54.840 -0.124 0.000 0.828 132 L CB -0.273 41.704 42.059 -0.137 0.000 0.973 132 L HN 0.149 nan 8.230 nan 0.000 0.461 133 H N 0.476 119.535 119.070 -0.017 0.000 2.861 133 H HA -0.153 4.409 4.556 0.010 0.000 0.289 133 H C 0.090 175.442 175.328 0.040 0.000 1.176 133 H CA 0.989 57.043 56.048 0.009 0.000 1.146 133 H CB -1.467 28.294 29.762 -0.002 0.000 1.330 133 H HN 0.642 nan 8.280 nan 0.000 0.379 134 D N -0.397 120.082 120.400 0.133 0.000 2.501 134 D HA 0.052 4.698 4.640 0.010 0.000 0.226 134 D C 1.085 177.491 176.300 0.177 0.000 1.198 134 D CA 0.077 54.167 54.000 0.150 0.000 0.830 134 D CB 0.110 41.005 40.800 0.157 0.000 1.014 134 D HN 0.161 nan 8.370 nan 0.000 0.496 135 D N 1.708 122.205 120.400 0.161 0.000 2.154 135 D HA -0.259 4.387 4.640 0.010 0.000 0.190 135 D C 1.935 178.346 176.300 0.184 0.000 1.003 135 D CA 2.565 56.680 54.000 0.192 0.000 0.849 135 D CB -0.120 40.757 40.800 0.128 0.000 0.942 135 D HN 0.228 nan 8.370 nan 0.000 0.446 136 A N 0.066 122.955 122.820 0.115 0.000 1.898 136 A HA -0.142 4.184 4.320 0.010 0.000 0.216 136 A C 2.204 179.836 177.584 0.080 0.000 1.181 136 A CA 1.852 53.932 52.037 0.072 0.000 0.620 136 A CB -0.809 18.221 19.000 0.050 0.000 0.819 136 A HN 0.492 nan 8.150 nan 0.000 0.442 137 E N -1.554 118.708 120.200 0.103 0.000 2.110 137 E HA -0.176 4.180 4.350 0.010 0.000 0.193 137 E C 0.965 177.638 176.600 0.123 0.000 0.988 137 E CA 0.472 56.929 56.400 0.095 0.000 0.804 137 E CB -0.193 29.561 29.700 0.091 0.000 0.745 137 E HN 0.640 nan 8.360 nan 0.000 0.458 141 K N 0.592 121.041 120.400 0.080 0.000 2.097 141 K HA -0.144 4.182 4.320 0.010 0.000 0.206 141 K C 1.863 178.540 176.600 0.128 0.000 1.049 141 K CA 1.612 57.952 56.287 0.088 0.000 0.933 141 K CB -0.093 32.436 32.500 0.049 0.000 0.717 141 K HN 0.494 nan 8.250 nan 0.000 0.442 142 Q N 0.394 120.215 119.800 0.035 0.000 2.167 142 Q HA -0.093 4.253 4.340 0.010 0.000 0.202 142 Q C 2.281 178.496 176.000 0.358 0.000 0.970 142 Q CA 1.040 56.910 55.803 0.112 0.000 0.855 142 Q CB -0.399 28.273 28.738 -0.110 0.000 0.911 142 Q HN 0.163 nan 8.270 nan 0.000 0.438 143 V N 0.184 120.303 119.914 0.343 0.000 2.427 143 V HA -0.238 3.888 4.120 0.010 0.000 0.248 143 V C 1.906 178.083 176.094 0.139 0.000 1.051 143 V CA 1.486 63.999 62.300 0.355 0.000 1.048 143 V CB -0.735 31.254 31.823 0.276 0.000 0.666 143 V HN 0.218 nan 8.190 nan 0.000 0.456 144 Y N -0.438 119.892 120.300 0.049 0.000 2.293 144 Y HA -0.159 4.397 4.550 0.010 0.000 0.291 144 Y C 2.232 178.117 175.900 -0.025 0.000 1.137 144 Y CA 1.570 59.650 58.100 -0.034 0.000 1.202 144 Y CB -0.204 38.249 38.460 -0.012 0.000 0.990 144 Y HN 0.153 nan 8.280 nan 0.000 0.537 145 L N -0.065 121.271 121.223 0.189 0.000 2.083 145 L HA -0.249 4.097 4.340 0.010 0.000 0.209 145 L C 2.397 179.322 176.870 0.093 0.000 1.083 145 L CA 1.458 56.383 54.840 0.141 0.000 0.752 145 L CB -0.428 41.731 42.059 0.167 0.000 0.899 145 L HN 0.233 nan 8.230 nan 0.000 0.433 146 N N -0.238 118.513 118.700 0.085 0.000 2.084 146 N HA -0.178 4.568 4.740 0.010 0.000 0.190 146 N C 1.783 177.268 175.510 -0.042 0.000 1.030 146 N CA 1.884 54.926 53.050 -0.012 0.000 0.849 146 N CB -0.157 38.228 38.487 -0.169 0.000 1.012 146 N HN 0.239 nan 8.380 nan 0.000 0.423 147 V N 0.926 120.668 119.914 -0.286 0.000 2.287 147 V HA -0.207 3.919 4.120 0.010 0.000 0.248 147 V C 2.524 178.524 176.094 -0.157 0.000 1.053 147 V CA 2.109 64.075 62.300 -0.557 0.000 1.027 147 V CB -1.314 30.013 31.823 -0.827 0.000 0.646 147 V HN 0.458 nan 8.190 nan 0.000 0.447 148 G N 0.073 108.830 108.800 -0.073 0.000 2.440 148 G HA2 -0.373 3.593 3.960 0.010 0.000 0.218 148 G HA3 -0.373 3.593 3.960 0.010 0.000 0.218 148 G C 1.536 176.446 174.900 0.016 0.000 1.154 148 G CA 1.085 46.181 45.100 -0.007 0.000 0.767 148 G HN 0.538 nan 8.290 nan 0.000 0.552 149 N N 0.130 118.854 118.700 0.040 0.000 2.120 149 N HA -0.128 4.618 4.740 0.010 0.000 0.188 149 N C 2.059 177.604 175.510 0.059 0.000 1.024 149 N CA 1.177 54.256 53.050 0.049 0.000 0.852 149 N CB -0.325 38.202 38.487 0.067 0.000 1.003 149 N HN 0.333 nan 8.380 nan 0.000 0.424 150 F N 1.636 121.545 119.950 -0.068 0.000 2.134 150 F HA -0.043 4.490 4.527 0.009 0.000 0.299 150 F C 2.273 178.033 175.800 -0.067 0.000 1.097 150 F CA 0.952 58.918 58.000 -0.057 0.000 1.264 150 F CB -0.116 38.901 39.000 0.030 0.000 1.001 150 F HN -0.009 nan 8.300 nan 0.000 0.479 151 L N -0.354 120.867 121.223 -0.003 0.000 2.046 151 L HA -0.238 4.108 4.340 0.010 0.000 0.208 151 L C 2.511 179.292 176.870 -0.149 0.000 1.077 151 L CA 0.968 55.748 54.840 -0.100 0.000 0.747 151 L CB -0.750 41.286 42.059 -0.039 0.000 0.896 151 L HN 0.277 nan 8.230 nan 0.000 0.432 152 L N -0.331 120.831 121.223 -0.103 0.000 2.027 152 L HA -0.104 4.242 4.340 0.010 0.000 0.206 152 L C 2.516 179.306 176.870 -0.133 0.000 1.074 152 L CA 1.619 56.404 54.840 -0.091 0.000 0.745 152 L CB -0.760 41.268 42.059 -0.051 0.000 0.898 152 L HN 0.301 nan 8.230 nan 0.000 0.433 153 G N -0.712 107.991 108.800 -0.163 0.000 2.459 153 G HA2 -0.247 3.719 3.960 0.010 0.000 0.217 153 G HA3 -0.247 3.719 3.960 0.010 0.000 0.217 153 G C 1.578 176.315 174.900 -0.270 0.000 1.183 153 G CA 0.958 45.942 45.100 -0.193 0.000 0.776 153 G HN 0.261 nan 8.290 nan 0.000 0.552 154 V N 1.553 121.203 119.914 -0.439 0.000 2.332 154 V HA -0.170 3.956 4.120 0.010 0.000 0.248 154 V C 3.339 179.272 176.094 -0.268 0.000 1.055 154 V CA 2.166 64.191 62.300 -0.458 0.000 1.038 154 V CB -0.785 30.623 31.823 -0.692 0.000 0.651 154 V HN 0.499 nan 8.190 nan 0.000 0.450 155 A N -0.266 122.426 122.820 -0.213 0.000 1.933 155 A HA -0.078 4.248 4.320 0.010 0.000 0.218 155 A C 2.344 179.866 177.584 -0.103 0.000 1.175 155 A CA 1.869 53.825 52.037 -0.135 0.000 0.628 155 A CB -0.664 18.274 19.000 -0.104 0.000 0.814 155 A HN 0.596 nan 8.150 nan 0.000 0.444 156 A N -1.278 121.477 122.820 -0.109 0.000 2.121 156 A HA 0.136 4.462 4.320 0.010 0.000 0.218 156 A C 1.748 179.283 177.584 -0.082 0.000 1.154 156 A CA 1.165 53.153 52.037 -0.081 0.000 0.679 156 A CB -0.303 18.650 19.000 -0.078 0.000 0.795 156 A HN 0.379 nan 8.150 nan 0.000 0.458 157 L N -1.268 119.888 121.223 -0.112 0.000 2.554 157 L HA 0.224 4.570 4.340 0.010 0.000 0.226 157 L C 1.687 178.513 176.870 -0.073 0.000 1.137 157 L CA 1.147 55.925 54.840 -0.103 0.000 0.863 157 L CB -0.658 41.312 42.059 -0.148 0.000 0.985 157 L HN 0.654 nan 8.230 nan 0.000 0.451 158 G N -1.125 107.636 108.800 -0.064 0.000 2.132 158 G HA2 -0.206 3.760 3.960 0.010 0.000 0.234 158 G HA3 -0.206 3.760 3.960 0.010 0.000 0.234 158 G C -0.012 174.861 174.900 -0.045 0.000 0.989 158 G CA 0.079 45.167 45.100 -0.021 0.000 0.676 158 G HN 0.122 nan 8.290 nan 0.000 0.522 159 L N 0.905 122.047 121.223 -0.136 0.000 2.334 159 L HA 0.652 4.998 4.340 0.010 0.000 0.275 159 L C 0.094 176.849 176.870 -0.192 0.000 1.036 159 L CA -1.145 53.542 54.840 -0.255 0.000 0.807 159 L CB 1.364 43.263 42.059 -0.266 0.000 1.231 159 L HN 0.052 nan 8.230 nan 0.000 0.438 160 D N 1.092 121.375 120.400 -0.196 0.000 2.225 160 D HA 0.739 5.385 4.640 0.010 0.000 0.249 160 D C -0.489 175.821 176.300 0.016 0.000 1.052 160 D CA 0.007 53.947 54.000 -0.100 0.000 0.909 160 D CB 2.325 43.090 40.800 -0.057 0.000 1.186 160 D HN 0.648 nan 8.370 nan 0.000 0.431 161 A N 0.666 123.472 122.820 -0.022 0.000 2.581 161 A HA 0.665 4.991 4.320 0.010 0.000 0.290 161 A C -1.696 175.914 177.584 0.044 0.000 1.119 161 A CA -0.657 51.450 52.037 0.116 0.000 0.670 161 A CB 1.891 20.906 19.000 0.026 0.000 1.280 161 A HN 0.348 nan 8.150 nan 0.000 0.425 162 V N 1.717 121.707 119.914 0.126 0.000 2.697 162 V HA 0.623 4.749 4.120 0.010 0.000 0.300 162 V C -2.882 173.232 176.094 0.033 0.000 1.115 162 V CA -1.624 60.703 62.300 0.044 0.000 0.912 162 V CB 2.605 34.466 31.823 0.063 0.000 1.024 162 V HN 0.802 nan 8.190 nan 0.000 0.431 163 P HA 0.447 nan 4.420 nan 0.000 0.275 163 P C -0.929 176.362 177.300 -0.015 0.000 1.227 163 P CA -0.039 63.041 63.100 -0.034 0.000 0.781 163 P CB 1.183 32.855 31.700 -0.047 0.000 0.906 164 I N 2.315 122.865 120.570 -0.034 0.000 2.512 164 I HA 0.232 4.408 4.170 0.010 0.000 0.287 164 I C 0.953 177.153 176.117 0.138 0.000 1.069 164 I CA -0.292 61.012 61.300 0.007 0.000 1.056 164 I CB 2.505 40.461 38.000 -0.073 0.000 1.229 164 I HN 0.300 nan 8.210 nan 0.000 0.429 165 E N 3.501 123.808 120.200 0.178 0.000 2.447 165 E HA 0.114 4.470 4.350 0.010 0.000 0.204 165 E C 1.283 177.907 176.600 0.039 0.000 0.977 165 E CA -0.152 56.374 56.400 0.210 0.000 0.950 165 E CB 0.772 30.556 29.700 0.141 0.000 0.975 165 E HN 0.779 nan 8.360 nan 0.000 0.496 166 G N 2.135 110.945 108.800 0.018 0.000 2.916 166 G HA2 0.308 4.274 3.960 0.010 0.000 0.280 166 G HA3 0.308 4.274 3.960 0.010 0.000 0.280 166 G C -0.491 173.968 174.900 -0.736 0.000 0.758 166 G CA 0.089 44.990 45.100 -0.333 0.000 1.993 166 G HN 0.103 nan 8.290 nan 0.000 0.564 167 F N -1.031 118.245 119.950 -1.123 0.000 2.719 167 F HA 0.489 5.021 4.527 0.009 0.000 0.309 167 F C -1.352 174.221 175.800 -0.379 0.000 1.138 167 F CA -2.239 55.362 58.000 -0.663 0.000 0.943 167 F CB 1.324 40.174 39.000 -0.250 0.000 1.304 167 F HN 0.040 nan 8.300 nan 0.000 0.445 168 D N 1.944 122.334 120.400 -0.016 0.000 2.393 168 D HA 0.400 5.046 4.640 0.010 0.000 0.232 168 D C 1.044 177.337 176.300 -0.011 0.000 1.192 168 D CA 0.487 54.489 54.000 0.003 0.000 0.882 168 D CB 1.704 42.613 40.800 0.183 0.000 1.038 168 D HN 0.854 nan 8.370 nan 0.000 0.499 169 A N 3.911 126.578 122.820 -0.256 0.000 1.972 169 A HA -0.087 4.239 4.320 0.010 0.000 0.219 169 A C 2.084 179.716 177.584 0.080 0.000 1.169 169 A CA 1.693 53.700 52.037 -0.051 0.000 0.635 169 A CB -0.245 18.660 19.000 -0.159 0.000 0.810 169 A HN 0.617 nan 8.150 nan 0.000 0.446 170 A N -0.017 122.830 122.820 0.044 0.000 1.930 170 A HA -0.012 4.314 4.320 0.010 0.000 0.217 170 A C 1.987 179.622 177.584 0.085 0.000 1.175 170 A CA 1.500 53.574 52.037 0.061 0.000 0.627 170 A CB -0.398 18.628 19.000 0.043 0.000 0.815 170 A HN 0.402 nan 8.150 nan 0.000 0.443 171 I N -0.667 119.965 120.570 0.103 0.000 2.163 171 I HA -0.167 4.009 4.170 0.010 0.000 0.240 171 I C 2.430 178.628 176.117 0.136 0.000 1.081 171 I CA 1.054 62.418 61.300 0.107 0.000 1.353 171 I CB -1.424 36.650 38.000 0.122 0.000 1.054 171 I HN 0.306 nan 8.210 nan 0.000 0.407 172 L N 1.418 122.767 121.223 0.211 0.000 1.990 172 L HA -0.251 4.095 4.340 0.010 0.000 0.213 172 L C 2.120 179.157 176.870 0.280 0.000 1.072 172 L CA 2.039 57.049 54.840 0.282 0.000 0.755 172 L CB -1.029 41.246 42.059 0.361 0.000 0.889 172 L HN 0.188 nan 8.230 nan 0.000 0.432 173 D N -0.355 120.175 120.400 0.217 0.000 2.149 173 D HA -0.225 4.421 4.640 0.010 0.000 0.194 173 D C 2.164 178.551 176.300 0.144 0.000 1.001 173 D CA 1.720 55.826 54.000 0.177 0.000 0.849 173 D CB -0.312 40.562 40.800 0.124 0.000 0.939 173 D HN 0.513 nan 8.370 nan 0.000 0.449 174 A N 0.788 123.667 122.820 0.099 0.000 1.898 174 A HA -0.166 4.160 4.320 0.010 0.000 0.216 174 A C 2.085 179.669 177.584 -0.001 0.000 1.181 174 A CA 1.234 53.300 52.037 0.048 0.000 0.620 174 A CB -0.355 18.664 19.000 0.032 0.000 0.819 174 A HN 0.019 nan 8.150 nan 0.000 0.442 175 E N -0.852 119.326 120.200 -0.037 0.000 2.160 175 E HA -0.142 4.214 4.350 0.010 0.000 0.195 175 E C 0.659 176.980 176.600 -0.465 0.000 0.991 175 E CA 1.049 57.290 56.400 -0.264 0.000 0.810 175 E CB -0.198 29.286 29.700 -0.361 0.000 0.742 175 E HN 0.694 nan 8.360 nan 0.000 0.466 176 F N -0.779 119.181 119.950 0.016 0.000 2.654 176 F HA 0.297 4.830 4.527 0.009 0.000 0.303 176 F C 1.257 177.062 175.800 0.009 0.000 1.099 176 F CA 0.256 58.261 58.000 0.008 0.000 1.270 176 F CB 0.692 39.694 39.000 0.003 0.000 1.024 176 F HN -0.053 nan 8.300 nan 0.000 0.548 177 G N 1.437 110.306 108.800 0.115 0.000 2.366 177 G HA2 -0.302 3.664 3.960 0.010 0.000 0.299 177 G HA3 -0.302 3.664 3.960 0.010 0.000 0.299 177 G C 1.014 175.972 174.900 0.096 0.000 1.020 177 G CA 0.606 45.754 45.100 0.080 0.000 1.026 177 G HN 0.482 nan 8.290 nan 0.000 0.512 178 L N -0.863 120.435 121.223 0.125 0.000 2.109 178 L HA 0.008 4.354 4.340 0.010 0.000 0.207 178 L C 2.812 179.731 176.870 0.082 0.000 1.086 178 L CA 1.807 56.722 54.840 0.126 0.000 0.760 178 L CB -0.413 41.734 42.059 0.147 0.000 0.910 178 L HN 0.448 nan 8.230 nan 0.000 0.437 179 K N 0.961 121.394 120.400 0.056 0.000 2.020 179 K HA -0.291 4.035 4.320 0.010 0.000 0.212 179 K C 2.067 178.659 176.600 -0.013 0.000 1.050 179 K CA 2.140 58.437 56.287 0.017 0.000 0.929 179 K CB -0.112 32.400 32.500 0.019 0.000 0.714 179 K HN 0.251 nan 8.250 nan 0.000 0.443 180 E N 0.128 120.328 120.200 -0.001 0.000 2.265 180 E HA -0.208 4.148 4.350 0.010 0.000 0.196 180 E C 1.558 178.140 176.600 -0.029 0.000 0.996 180 E CA 1.080 57.472 56.400 -0.013 0.000 0.832 180 E CB 0.162 29.863 29.700 0.001 0.000 0.756 180 E HN 0.103 nan 8.360 nan 0.000 0.491 181 K N -0.751 119.640 120.400 -0.015 0.000 2.365 181 K HA 0.056 4.382 4.320 0.010 0.000 0.197 181 K C 0.857 177.333 176.600 -0.206 0.000 1.042 181 K CA 0.853 57.129 56.287 -0.019 0.000 0.987 181 K CB 0.388 32.942 32.500 0.090 0.000 0.779 181 K HN 0.270 nan 8.250 nan 0.000 0.484 182 G N -0.880 107.769 108.800 -0.251 0.000 2.134 182 G HA2 -0.243 3.723 3.960 0.010 0.000 0.209 182 G HA3 -0.243 3.723 3.960 0.010 0.000 0.209 182 G C -0.513 173.979 174.900 -0.679 0.000 0.993 182 G CA 0.027 44.844 45.100 -0.473 0.000 0.669 182 G HN 0.228 nan 8.290 nan 0.000 0.519 183 Y N -1.035 119.200 120.300 -0.108 0.000 2.605 183 Y HA 0.811 5.368 4.550 0.010 0.000 0.343 183 Y C 0.386 176.260 175.900 -0.042 0.000 1.036 183 Y CA -0.469 57.571 58.100 -0.100 0.000 1.065 183 Y CB 2.341 40.724 38.460 -0.127 0.000 1.288 183 Y HN 0.174 nan 8.280 nan 0.000 0.481 184 T N 0.974 115.627 114.554 0.165 0.000 2.952 184 T HA 0.417 4.773 4.350 0.010 0.000 0.305 184 T C -1.099 173.683 174.700 0.136 0.000 1.064 184 T CA -0.863 61.310 62.100 0.122 0.000 1.008 184 T CB 0.516 69.433 68.868 0.081 0.000 1.078 184 T HN 0.729 nan 8.240 nan 0.000 0.459 185 S N 4.639 120.436 115.700 0.161 0.000 2.549 185 S HA 0.456 4.932 4.470 0.010 0.000 0.279 185 S C 0.939 175.710 174.600 0.284 0.000 1.321 185 S CA -0.667 57.663 58.200 0.216 0.000 1.054 185 S CB 0.682 64.062 63.200 0.300 0.000 0.899 185 S HN 0.681 nan 8.310 nan 0.000 0.497 186 L N 2.269 123.664 121.223 0.287 0.000 2.586 186 L HA 0.455 4.801 4.340 0.010 0.000 0.204 186 L C 0.302 177.372 176.870 0.334 0.000 1.053 186 L CA -0.027 54.973 54.840 0.267 0.000 0.856 186 L CB 0.514 42.675 42.059 0.170 0.000 1.192 186 L HN 0.662 nan 8.230 nan 0.000 0.484 187 V N 0.066 120.079 119.914 0.165 0.000 2.932 187 V HA 0.567 4.693 4.120 0.010 0.000 0.307 187 V C -1.398 174.614 176.094 -0.137 0.000 1.147 187 V CA -0.601 61.718 62.300 0.033 0.000 0.951 187 V CB 2.465 34.113 31.823 -0.292 0.000 1.031 187 V HN -0.176 nan 8.190 nan 0.000 0.426 188 V N 5.820 125.538 119.914 -0.326 0.000 2.483 188 V HA 0.641 4.768 4.120 0.010 0.000 0.295 188 V C -0.338 175.661 176.094 -0.157 0.000 1.035 188 V CA -0.479 61.613 62.300 -0.347 0.000 0.896 188 V CB 1.773 33.212 31.823 -0.641 0.000 0.986 188 V HN 0.767 nan 8.190 nan 0.000 0.447 189 V N 6.557 126.440 119.914 -0.051 0.000 2.385 189 V HA 0.331 4.457 4.120 0.010 0.000 0.277 189 V C -2.606 173.499 176.094 0.019 0.000 1.012 189 V CA -1.671 60.648 62.300 0.031 0.000 0.832 189 V CB 1.682 33.618 31.823 0.189 0.000 1.028 189 V HN 0.733 nan 8.190 nan 0.000 0.436 190 P HA 0.293 nan 4.420 nan 0.000 0.276 190 P C -0.704 176.518 177.300 -0.130 0.000 1.235 190 P CA 0.087 63.058 63.100 -0.215 0.000 0.772 190 P CB 1.143 32.605 31.700 -0.395 0.000 0.871 191 V N 3.176 122.997 119.914 -0.155 0.000 2.604 191 V HA 0.900 5.026 4.120 0.010 0.000 0.305 191 V C 0.661 176.713 176.094 -0.070 0.000 1.043 191 V CA 0.117 62.403 62.300 -0.024 0.000 0.888 191 V CB 1.482 33.319 31.823 0.023 0.000 0.995 191 V HN 0.891 nan 8.190 nan 0.000 0.429 192 G N 3.209 112.037 108.800 0.047 0.000 2.566 192 G HA2 0.312 4.278 3.960 0.010 0.000 0.138 192 G HA3 0.312 4.278 3.960 0.010 0.000 0.138 192 G C -1.626 173.197 174.900 -0.129 0.000 1.133 192 G CA -0.569 44.550 45.100 0.031 0.000 1.037 192 G HN 0.662 nan 8.290 nan 0.000 0.491 193 H N 0.609 119.841 119.070 0.271 0.000 2.667 193 H HA 0.528 5.090 4.556 0.009 0.000 0.353 193 H C 0.003 175.361 175.328 0.051 0.000 1.072 193 H CA -0.632 55.479 56.048 0.105 0.000 1.214 193 H CB 1.291 31.051 29.762 -0.003 0.000 1.600 193 H HN 0.776 nan 8.280 nan 0.000 0.527 194 H N 1.206 120.289 119.070 0.021 0.000 2.790 194 H HA 0.259 4.819 4.556 0.008 0.000 0.358 194 H C -0.229 175.098 175.328 -0.002 0.000 1.103 194 H CA -0.192 55.785 56.048 -0.118 0.000 1.426 194 H CB 0.845 30.532 29.762 -0.125 0.000 1.424 194 H HN 0.629 nan 8.280 nan 0.000 0.599 195 S N 1.564 117.284 115.700 0.032 0.000 2.738 195 S HA 0.203 4.679 4.470 0.010 0.000 0.284 195 S C 1.572 176.230 174.600 0.097 0.000 1.146 195 S CA -0.301 57.912 58.200 0.022 0.000 0.997 195 S CB 1.033 64.265 63.200 0.054 0.000 1.081 195 S HN 0.707 nan 8.310 nan 0.000 0.553 196 V N -1.546 118.409 119.914 0.068 0.000 3.078 196 V HA 0.004 4.130 4.120 0.010 0.000 0.265 196 V C 1.638 177.788 176.094 0.094 0.000 1.122 196 V CA 1.302 63.654 62.300 0.087 0.000 1.141 196 V CB -1.199 30.658 31.823 0.056 0.000 0.735 196 V HN 0.763 nan 8.190 nan 0.000 0.498 197 E N 0.890 121.143 120.200 0.088 0.000 2.427 197 E HA -0.025 4.331 4.350 0.010 0.000 0.196 197 E C 0.675 177.323 176.600 0.078 0.000 1.028 197 E CA 0.568 57.029 56.400 0.103 0.000 0.864 197 E CB -0.252 29.508 29.700 0.100 0.000 0.813 197 E HN 0.735 nan 8.360 nan 0.000 0.514 198 D N 0.968 121.373 120.400 0.009 0.000 2.455 198 D HA -0.057 4.589 4.640 0.010 0.000 0.234 198 D C 0.893 177.074 176.300 -0.199 0.000 1.224 198 D CA -0.362 53.535 54.000 -0.171 0.000 0.999 198 D CB -0.475 40.258 40.800 -0.111 0.000 1.072 198 D HN -0.022 nan 8.370 nan 0.000 0.514 199 F N 2.069 122.023 119.950 0.007 0.000 2.408 199 F HA -0.064 4.473 4.527 0.015 0.000 0.300 199 F C 1.574 177.348 175.800 -0.043 0.000 1.090 199 F CA 0.356 58.349 58.000 -0.012 0.000 1.427 199 F CB -0.873 38.132 39.000 0.008 0.000 1.070 199 F HN 0.190 nan 8.300 nan 0.000 0.549 200 N N 0.864 119.331 118.700 -0.388 0.000 2.463 200 N HA 0.066 4.812 4.740 0.010 0.000 0.181 200 N C 1.740 177.049 175.510 -0.336 0.000 1.078 200 N CA 0.806 53.745 53.050 -0.186 0.000 0.902 200 N CB -0.234 38.145 38.487 -0.179 0.000 0.970 200 N HN 0.336 nan 8.380 nan 0.000 0.451 201 A N -1.348 121.162 122.820 -0.517 0.000 2.119 201 A HA 0.004 4.330 4.320 0.010 0.000 0.217 201 A C 1.944 179.227 177.584 -0.502 0.000 1.153 201 A CA 1.399 52.872 52.037 -0.939 0.000 0.692 201 A CB -0.358 18.119 19.000 -0.872 0.000 0.799 201 A HN 0.306 nan 8.150 nan 0.000 0.458 202 T N -0.483 113.918 114.554 -0.255 0.000 2.990 202 T HA 0.310 4.666 4.350 0.010 0.000 0.249 202 T C 0.546 175.196 174.700 -0.084 0.000 1.039 202 T CA -0.262 61.758 62.100 -0.134 0.000 1.036 202 T CB -0.121 68.714 68.868 -0.054 0.000 0.994 202 T HN 0.250 nan 8.240 nan 0.000 0.489 203 L N 3.556 124.743 121.223 -0.061 0.000 2.461 203 L HA 0.259 4.605 4.340 0.010 0.000 0.272 203 L C -1.706 175.143 176.870 -0.036 0.000 1.197 203 L CA -1.739 53.092 54.840 -0.015 0.000 0.836 203 L CB -0.003 42.081 42.059 0.042 0.000 1.105 203 L HN 0.061 nan 8.230 nan 0.000 0.477 204 P HA 0.090 nan 4.420 nan 0.000 0.275 204 P C -0.985 176.312 177.300 -0.006 0.000 1.228 204 P CA -0.523 62.567 63.100 -0.017 0.000 0.786 204 P CB 0.894 32.589 31.700 -0.008 0.000 0.927 205 K N 1.022 121.418 120.400 -0.006 0.000 2.237 205 K HA 0.317 4.643 4.320 0.010 0.000 0.270 205 K C -0.235 176.372 176.600 0.012 0.000 1.015 205 K CA -0.273 56.019 56.287 0.008 0.000 0.949 205 K CB 0.328 32.832 32.500 0.007 0.000 0.976 205 K HN 0.419 nan 8.250 nan 0.000 0.472 206 S N 3.087 118.799 115.700 0.019 0.000 2.557 206 S HA 0.583 5.059 4.470 0.010 0.000 0.291 206 S C -1.440 173.172 174.600 0.021 0.000 1.116 206 S CA -0.923 57.289 58.200 0.019 0.000 0.992 206 S CB 0.801 64.014 63.200 0.022 0.000 1.028 206 S HN 0.604 nan 8.310 nan 0.000 0.484 207 R N 2.399 122.910 120.500 0.017 0.000 2.707 207 R HA 0.442 4.788 4.340 0.010 0.000 0.272 207 R C -1.451 174.859 176.300 0.015 0.000 1.011 207 R CA -0.894 55.217 56.100 0.018 0.000 0.893 207 R CB 0.843 31.153 30.300 0.016 0.000 1.233 207 R HN 0.541 nan 8.270 nan 0.000 0.464 208 L N 2.802 124.034 121.223 0.016 0.000 2.483 208 L HA 0.231 4.577 4.340 0.010 0.000 0.276 208 L C -1.700 175.177 176.870 0.012 0.000 1.213 208 L CA -1.192 53.657 54.840 0.014 0.000 0.843 208 L CB -0.601 41.467 42.059 0.015 0.000 1.107 208 L HN 0.387 nan 8.230 nan 0.000 0.487 209 P HA 0.101 nan 4.420 nan 0.000 0.269 209 P C 0.119 177.425 177.300 0.010 0.000 1.209 209 P CA -0.241 62.865 63.100 0.010 0.000 0.776 209 P CB 0.411 32.116 31.700 0.009 0.000 0.876 210 Q N 1.406 121.212 119.800 0.009 0.000 2.224 210 Q HA -0.157 4.189 4.340 0.010 0.000 0.203 210 Q C 1.317 177.322 176.000 0.009 0.000 0.970 210 Q CA 1.301 57.110 55.803 0.010 0.000 0.865 210 Q CB -0.376 28.368 28.738 0.009 0.000 0.922 210 Q HN 0.576 nan 8.270 nan 0.000 0.445 211 N N 0.676 119.381 118.700 0.008 0.000 2.585 211 N HA -0.147 4.599 4.740 0.010 0.000 0.188 211 N C 1.397 176.912 175.510 0.009 0.000 1.102 211 N CA 0.958 54.013 53.050 0.008 0.000 0.920 211 N CB -0.278 38.213 38.487 0.007 0.000 0.963 211 N HN 0.512 nan 8.380 nan 0.000 0.447 212 I N -3.351 117.224 120.570 0.009 0.000 4.124 212 I HA 0.212 4.389 4.170 0.010 0.000 0.311 212 I C 1.451 177.574 176.117 0.011 0.000 1.259 212 I CA 0.555 61.861 61.300 0.010 0.000 1.315 212 I CB -0.063 37.943 38.000 0.010 0.000 1.223 212 I HN 0.101 nan 8.210 nan 0.000 0.441 213 T N -0.532 114.028 114.554 0.012 0.000 3.057 213 T HA 0.269 4.625 4.350 0.010 0.000 0.254 213 T C 0.484 175.191 174.700 0.013 0.000 1.094 213 T CA 0.100 62.208 62.100 0.013 0.000 1.088 213 T CB 0.003 68.879 68.868 0.014 0.000 0.934 213 T HN 0.288 nan 8.240 nan 0.000 0.497 214 L N 1.656 122.886 121.223 0.012 0.000 2.376 214 L HA 0.580 4.926 4.340 0.010 0.000 0.275 214 L C -1.367 175.510 176.870 0.011 0.000 0.987 214 L CA -0.491 54.356 54.840 0.012 0.000 0.828 214 L CB 2.198 44.264 42.059 0.012 0.000 1.249 214 L HN -0.018 nan 8.230 nan 0.000 0.409 215 T N 3.401 117.963 114.554 0.012 0.000 2.794 215 T HA 0.387 4.743 4.350 0.010 0.000 0.280 215 T C -0.727 173.979 174.700 0.011 0.000 0.987 215 T CA -0.442 61.664 62.100 0.011 0.000 0.993 215 T CB 1.253 70.128 68.868 0.011 0.000 0.939 215 T HN 0.537 nan 8.240 nan 0.000 0.449 216 E N 2.021 122.227 120.200 0.010 0.000 2.151 216 E HA 0.590 4.946 4.350 0.010 0.000 0.275 216 E C -0.252 176.354 176.600 0.010 0.000 0.936 216 E CA -0.775 55.631 56.400 0.010 0.000 0.777 216 E CB 1.625 31.330 29.700 0.009 0.000 1.108 216 E HN 0.489 nan 8.360 nan 0.000 0.401 217 V N 0.000 119.920 119.914 0.010 0.000 2.409 217 V HA 0.000 4.126 4.120 0.010 0.000 0.244 217 V CA 0.000 62.306 62.300 0.010 0.000 1.235 217 V CB 0.000 31.829 31.823 0.010 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556