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 1y6l_1_B DATA FIRST_RESID 0 DATA SEQUENCE STSAKRIQKE LAEITLDPPP NCSAGPKGDN IYEWRSTILG PPGSVYEGGV DATA SEQUENCE FFLDITFSPD YPFKPPKVTF RTRIYHCNIN SQGVICLDIL KDNWSPALTI DATA SEQUENCE SKVLLSICSL LTDCNPADPL VGSIATQYMT NRAEHDRMAR QWTKRYAT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.658 174.600 0.097 0.000 1.055 0 S CA 0.000 58.263 58.200 0.105 0.000 1.107 0 S CB 0.000 63.288 63.200 0.146 0.000 0.593 1 T N 2.422 117.043 114.554 0.111 0.000 2.653 1 T HA -0.195 4.155 4.350 0.000 0.000 0.268 1 T C 2.237 176.988 174.700 0.085 0.000 1.035 1 T CA 2.707 64.871 62.100 0.106 0.000 1.154 1 T CB -0.982 67.990 68.868 0.173 0.000 0.862 1 T HN 0.992 nan 8.240 nan 0.000 0.441 2 S N 2.218 118.004 115.700 0.143 0.000 2.348 2 S HA -0.048 4.422 4.470 0.000 0.000 0.221 2 S C 2.464 177.070 174.600 0.009 0.000 1.033 2 S CA 1.115 59.414 58.200 0.166 0.000 1.010 2 S CB -0.869 62.550 63.200 0.365 0.000 0.891 2 S HN 0.541 nan 8.310 nan 0.000 0.442 3 A N 1.978 124.810 122.820 0.019 0.000 1.930 3 A HA 0.012 4.332 4.320 0.000 0.000 0.217 3 A C 2.204 179.729 177.584 -0.099 0.000 1.175 3 A CA 1.690 53.646 52.037 -0.135 0.000 0.627 3 A CB -0.620 18.386 19.000 0.010 0.000 0.815 3 A HN 0.451 nan 8.150 nan 0.000 0.443 4 K N -0.232 120.153 120.400 -0.025 0.000 2.009 4 K HA -0.079 4.241 4.320 0.000 0.000 0.210 4 K C 2.162 178.742 176.600 -0.033 0.000 1.049 4 K CA 1.725 58.001 56.287 -0.018 0.000 0.929 4 K CB -0.339 32.166 32.500 0.008 0.000 0.714 4 K HN 0.449 nan 8.250 nan 0.000 0.440 5 R N 0.140 120.623 120.500 -0.029 0.000 2.096 5 R HA -0.031 4.309 4.340 0.000 0.000 0.235 5 R C 2.166 178.432 176.300 -0.057 0.000 1.127 5 R CA 1.376 57.466 56.100 -0.016 0.000 0.968 5 R CB -0.270 30.029 30.300 -0.001 0.000 0.861 5 R HN 0.169 nan 8.270 nan 0.000 0.440 6 I N -0.098 120.349 120.570 -0.205 0.000 2.202 6 I HA -0.279 3.891 4.170 0.000 0.000 0.242 6 I C 2.498 178.545 176.117 -0.118 0.000 1.091 6 I CA 1.149 62.199 61.300 -0.416 0.000 1.368 6 I CB -0.317 37.204 38.000 -0.799 0.000 1.058 6 I HN 0.179 nan 8.210 nan 0.000 0.410 7 Q N 1.515 121.261 119.800 -0.089 0.000 2.112 7 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 7 Q C 2.134 178.138 176.000 0.007 0.000 0.987 7 Q CA 2.017 57.805 55.803 -0.025 0.000 0.858 7 Q CB -0.191 28.526 28.738 -0.035 0.000 0.905 7 Q HN 0.313 nan 8.270 nan 0.000 0.420 8 K N -0.116 120.284 120.400 0.001 0.000 2.057 8 K HA -0.193 4.127 4.320 0.000 0.000 0.207 8 K C 1.793 178.425 176.600 0.053 0.000 1.049 8 K CA 1.729 58.028 56.287 0.020 0.000 0.931 8 K CB -0.042 32.465 32.500 0.013 0.000 0.714 8 K HN 0.314 nan 8.250 nan 0.000 0.440 9 E N 0.369 120.615 120.200 0.075 0.000 2.150 9 E HA -0.181 4.169 4.350 0.000 0.000 0.193 9 E C 1.959 178.702 176.600 0.239 0.000 0.985 9 E CA 0.749 57.234 56.400 0.142 0.000 0.814 9 E CB -0.048 29.732 29.700 0.132 0.000 0.752 9 E HN 0.209 nan 8.360 nan 0.000 0.466 10 L N 1.134 122.512 121.223 0.259 0.000 2.056 10 L HA -0.090 4.250 4.340 0.000 0.000 0.207 10 L C 2.233 179.132 176.870 0.048 0.000 1.078 10 L CA 1.962 56.907 54.840 0.176 0.000 0.749 10 L CB -0.633 41.436 42.059 0.016 0.000 0.901 10 L HN 0.012 nan 8.230 nan 0.000 0.433 11 A N -0.800 122.041 122.820 0.036 0.000 1.902 11 A HA -0.267 4.053 4.320 0.000 0.000 0.217 11 A C 2.325 179.927 177.584 0.030 0.000 1.181 11 A CA 1.801 53.846 52.037 0.013 0.000 0.623 11 A CB -0.764 18.241 19.000 0.009 0.000 0.818 11 A HN 0.639 nan 8.150 nan 0.000 0.443 12 E N -0.422 119.811 120.200 0.055 0.000 2.038 12 E HA -0.199 4.151 4.350 0.000 0.000 0.195 12 E C 1.930 178.570 176.600 0.068 0.000 1.000 12 E CA 1.473 57.909 56.400 0.060 0.000 0.803 12 E CB -0.219 29.526 29.700 0.074 0.000 0.750 12 E HN 0.627 nan 8.360 nan 0.000 0.448 13 I N 0.456 121.086 120.570 0.101 0.000 2.439 13 I HA -0.182 3.988 4.170 0.000 0.000 0.251 13 I C 1.925 178.076 176.117 0.057 0.000 1.139 13 I CA 1.102 62.465 61.300 0.106 0.000 1.438 13 I CB 0.005 38.118 38.000 0.189 0.000 1.085 13 I HN 0.156 nan 8.210 nan 0.000 0.427 14 T N 1.256 115.824 114.554 0.024 0.000 2.777 14 T HA -0.179 4.172 4.350 0.000 0.000 0.266 14 T C 1.734 176.436 174.700 0.004 0.000 1.040 14 T CA 1.510 63.605 62.100 -0.008 0.000 1.141 14 T CB -0.270 68.575 68.868 -0.039 0.000 0.868 14 T HN 0.256 nan 8.240 nan 0.000 0.444 15 L N 1.089 122.319 121.223 0.012 0.000 2.056 15 L HA 0.056 4.396 4.340 0.000 0.000 0.207 15 L C 0.071 176.953 176.870 0.020 0.000 1.078 15 L CA 1.774 56.622 54.840 0.014 0.000 0.749 15 L CB -0.001 42.067 42.059 0.015 0.000 0.901 15 L HN 0.072 nan 8.230 nan 0.000 0.433 16 D N 0.850 121.268 120.400 0.030 0.000 2.513 16 D HA 0.285 4.925 4.640 0.000 0.000 0.295 16 D C -2.425 173.902 176.300 0.045 0.000 1.202 16 D CA -1.181 52.839 54.000 0.034 0.000 0.849 16 D CB 0.689 41.510 40.800 0.034 0.000 1.116 16 D HN 0.209 nan 8.370 nan 0.000 0.502 17 P HA 0.196 nan 4.420 nan 0.000 0.272 17 P C -2.538 174.795 177.300 0.055 0.000 1.223 17 P CA -1.054 62.079 63.100 0.055 0.000 0.784 17 P CB 0.041 31.768 31.700 0.045 0.000 0.923 18 P HA 0.258 nan 4.420 nan 0.000 0.272 18 P C -2.424 174.908 177.300 0.054 0.000 1.223 18 P CA -1.460 61.675 63.100 0.059 0.000 0.784 18 P CB -1.256 30.482 31.700 0.064 0.000 0.923 19 P HA 0.040 nan 4.420 nan 0.000 0.266 19 P C -0.266 177.069 177.300 0.058 0.000 1.195 19 P CA 0.298 63.429 63.100 0.051 0.000 0.768 19 P CB -0.190 31.540 31.700 0.049 0.000 0.838 20 N N -1.897 116.838 118.700 0.059 0.000 2.741 20 N HA -0.187 4.553 4.740 0.000 0.000 0.251 20 N C -0.516 175.036 175.510 0.069 0.000 1.112 20 N CA 0.414 53.505 53.050 0.068 0.000 0.750 20 N CB -1.609 36.928 38.487 0.082 0.000 1.119 20 N HN 0.503 nan 8.380 nan 0.000 0.561 21 C N 0.566 119.904 119.300 0.062 0.000 2.880 21 C HA 0.772 5.232 4.460 0.000 0.000 0.320 21 C C -0.750 174.278 174.990 0.063 0.000 1.176 21 C CA 0.256 59.312 59.018 0.063 0.000 1.390 21 C CB 1.515 29.292 27.740 0.062 0.000 1.846 21 C HN 0.408 nan 8.230 nan 0.000 0.478 22 S N 3.483 119.224 115.700 0.068 0.000 2.588 22 S HA 0.977 5.447 4.470 0.000 0.000 0.275 22 S C -0.862 173.784 174.600 0.077 0.000 1.130 22 S CA -0.003 58.233 58.200 0.061 0.000 0.855 22 S CB 1.830 65.055 63.200 0.042 0.000 1.116 22 S HN 2.338 nan 8.310 nan 0.000 0.472 23 A N 0.160 123.019 122.820 0.064 0.000 2.594 23 A HA 0.984 5.304 4.320 0.000 0.000 0.296 23 A C -0.150 177.354 177.584 -0.133 0.000 1.061 23 A CA -0.246 51.853 52.037 0.103 0.000 0.689 23 A CB 0.961 20.155 19.000 0.323 0.000 1.280 23 A HN 2.218 nan 8.150 nan 0.000 0.406 24 G N 0.091 108.704 108.800 -0.312 0.000 2.495 24 G HA2 0.668 4.628 3.960 0.000 0.000 0.294 24 G HA3 0.668 4.628 3.960 0.000 0.000 0.294 24 G C -3.590 170.801 174.900 -0.848 0.000 1.397 24 G CA -0.905 43.632 45.100 -0.938 0.000 0.790 24 G HN 0.532 nan 8.290 nan 0.000 0.486 25 P HA 0.205 nan 4.420 nan 0.000 0.267 25 P C 0.433 177.630 177.300 -0.173 0.000 1.200 25 P CA 0.040 62.866 63.100 -0.456 0.000 0.772 25 P CB 0.868 32.375 31.700 -0.322 0.000 0.855 26 K N 0.938 121.325 120.400 -0.023 0.000 2.296 26 K HA 0.127 4.447 4.320 0.000 0.000 0.200 26 K C 1.202 177.785 176.600 -0.027 0.000 1.048 26 K CA 0.898 57.174 56.287 -0.019 0.000 0.966 26 K CB -0.041 32.474 32.500 0.024 0.000 0.754 26 K HN 0.689 nan 8.250 nan 0.000 0.466 27 G N -0.403 108.389 108.800 -0.013 0.000 2.588 27 G HA2 -0.026 3.934 3.960 0.000 0.000 0.281 27 G HA3 -0.026 3.934 3.960 0.000 0.000 0.281 27 G C -0.969 173.932 174.900 0.002 0.000 1.223 27 G CA -0.497 44.597 45.100 -0.009 0.000 0.871 27 G HN -0.143 nan 8.290 nan 0.000 0.492 28 D N 0.271 120.680 120.400 0.015 0.000 2.269 28 D HA -0.029 4.611 4.640 0.000 0.000 0.208 28 D C 0.891 177.229 176.300 0.065 0.000 0.963 28 D CA 0.481 54.496 54.000 0.026 0.000 0.864 28 D CB 0.081 40.894 40.800 0.022 0.000 0.936 28 D HN 0.213 nan 8.370 nan 0.000 0.505 29 N N 1.281 120.037 118.700 0.093 0.000 2.402 29 N HA -0.047 4.693 4.740 0.000 0.000 0.259 29 N C 0.760 176.395 175.510 0.209 0.000 1.167 29 N CA -0.117 53.033 53.050 0.168 0.000 0.949 29 N CB 0.377 38.961 38.487 0.160 0.000 1.212 29 N HN -0.070 nan 8.380 nan 0.000 0.493 30 I N 4.190 124.873 120.570 0.188 0.000 2.756 30 I HA -0.152 4.018 4.170 0.000 0.000 0.262 30 I C 0.673 176.887 176.117 0.161 0.000 1.225 30 I CA 1.073 62.447 61.300 0.124 0.000 1.472 30 I CB -0.238 37.734 38.000 -0.046 0.000 1.094 30 I HN 0.558 nan 8.210 nan 0.000 0.454 31 Y N 0.154 120.571 120.300 0.195 0.000 2.546 31 Y HA 0.128 4.678 4.550 -0.000 0.000 0.287 31 Y C 0.671 176.733 175.900 0.270 0.000 1.158 31 Y CA 0.045 58.268 58.100 0.204 0.000 1.307 31 Y CB 0.033 38.558 38.460 0.109 0.000 1.036 31 Y HN 0.044 nan 8.280 nan 0.000 0.532 32 E N -0.269 120.187 120.200 0.427 0.000 2.145 32 E HA 0.124 4.474 4.350 0.000 0.000 0.262 32 E C -1.394 175.489 176.600 0.472 0.000 0.883 32 E CA -0.303 56.287 56.400 0.316 0.000 0.748 32 E CB 0.915 30.727 29.700 0.187 0.000 1.140 32 E HN 0.107 nan 8.360 nan 0.000 0.417 33 W N 1.408 122.734 121.300 0.044 0.000 2.736 33 W HA 0.520 5.180 4.660 0.000 0.000 0.355 33 W C 0.508 177.011 176.519 -0.026 0.000 1.102 33 W CA -0.909 56.452 57.345 0.027 0.000 1.164 33 W CB 1.054 30.558 29.460 0.073 0.000 1.422 33 W HN 0.276 nan 8.180 nan 0.000 0.572 34 R N 0.896 121.522 120.500 0.209 0.000 2.854 34 R HA 0.708 5.048 4.340 0.000 0.000 0.271 34 R C -0.861 175.515 176.300 0.126 0.000 0.996 34 R CA -0.483 55.680 56.100 0.105 0.000 0.961 34 R CB 2.156 32.467 30.300 0.018 0.000 1.182 34 R HN 0.442 nan 8.270 nan 0.000 0.479 35 S N 0.486 116.251 115.700 0.109 0.000 2.548 35 S HA 0.534 5.004 4.470 0.000 0.000 0.286 35 S C -1.382 173.317 174.600 0.165 0.000 1.098 35 S CA -0.487 57.780 58.200 0.112 0.000 0.930 35 S CB 2.037 65.279 63.200 0.071 0.000 1.070 35 S HN 0.548 nan 8.310 nan 0.000 0.480 36 T N 4.179 118.831 114.554 0.163 0.000 2.792 36 T HA 0.593 4.943 4.350 0.000 0.000 0.280 36 T C -0.689 174.053 174.700 0.071 0.000 0.990 36 T CA -0.376 61.829 62.100 0.174 0.000 0.960 36 T CB 0.543 69.550 68.868 0.232 0.000 0.939 36 T HN 0.554 nan 8.240 nan 0.000 0.439 37 I N 3.750 124.345 120.570 0.042 0.000 2.466 37 I HA 0.382 4.552 4.170 0.000 0.000 0.289 37 I C -0.486 175.733 176.117 0.169 0.000 1.026 37 I CA -0.973 60.379 61.300 0.087 0.000 1.078 37 I CB 1.823 39.860 38.000 0.061 0.000 1.249 37 I HN 0.358 nan 8.210 nan 0.000 0.429 38 L N 4.934 126.245 121.223 0.146 0.000 2.350 38 L HA 0.463 4.803 4.340 0.000 0.000 0.275 38 L C 1.044 178.076 176.870 0.271 0.000 1.099 38 L CA -0.562 54.382 54.840 0.173 0.000 0.808 38 L CB 0.677 42.798 42.059 0.104 0.000 1.149 38 L HN 0.660 nan 8.230 nan 0.000 0.442 39 G N 2.500 111.539 108.800 0.399 0.000 2.305 39 G HA2 0.230 4.190 3.960 0.000 0.000 0.243 39 G HA3 0.230 4.190 3.960 0.000 0.000 0.243 39 G C -2.443 172.619 174.900 0.270 0.000 1.288 39 G CA -0.727 44.639 45.100 0.444 0.000 0.901 39 G HN 0.366 nan 8.290 nan 0.000 0.516 40 P HA 0.084 nan 4.420 nan 0.000 0.264 40 P C -2.274 175.115 177.300 0.149 0.000 1.183 40 P CA -0.606 62.596 63.100 0.170 0.000 0.763 40 P CB 0.243 32.045 31.700 0.169 0.000 0.807 41 P HA 0.054 nan 4.420 nan 0.000 0.268 41 P C 0.847 178.192 177.300 0.074 0.000 1.204 41 P CA 0.966 64.118 63.100 0.086 0.000 0.768 41 P CB 0.210 31.950 31.700 0.067 0.000 0.842 42 G N 1.649 110.485 108.800 0.061 0.000 2.225 42 G HA2 -0.210 3.750 3.960 0.000 0.000 0.267 42 G HA3 -0.210 3.750 3.960 0.000 0.000 0.267 42 G C 0.265 175.192 174.900 0.044 0.000 1.024 42 G CA 0.458 45.584 45.100 0.043 0.000 0.784 42 G HN 0.792 nan 8.290 nan 0.000 0.507 43 S N -2.043 113.694 115.700 0.061 0.000 2.739 43 S HA 0.691 5.161 4.470 0.000 0.000 0.306 43 S C 1.623 176.199 174.600 -0.041 0.000 1.115 43 S CA 0.138 58.362 58.200 0.040 0.000 0.985 43 S CB 1.908 65.188 63.200 0.133 0.000 1.133 43 S HN 1.422 nan 8.310 nan 0.000 0.541 44 V N -1.568 118.225 119.914 -0.202 0.000 2.828 44 V HA -0.078 4.042 4.120 0.000 0.000 0.260 44 V C 1.160 177.057 176.094 -0.329 0.000 1.101 44 V CA 1.178 63.276 62.300 -0.335 0.000 1.123 44 V CB -1.758 29.751 31.823 -0.523 0.000 0.704 44 V HN 0.857 nan 8.190 nan 0.000 0.493 45 Y N 0.263 120.657 120.300 0.158 0.000 2.458 45 Y HA 0.418 4.968 4.550 0.000 0.000 0.256 45 Y C 1.281 177.339 175.900 0.262 0.000 1.159 45 Y CA -1.185 57.076 58.100 0.267 0.000 1.261 45 Y CB -0.374 38.234 38.460 0.247 0.000 1.119 45 Y HN 0.329 nan 8.280 nan 0.000 0.524 46 E N 0.550 120.894 120.200 0.239 0.000 2.568 46 E HA 0.137 4.487 4.350 0.000 0.000 0.262 46 E C 1.317 178.003 176.600 0.142 0.000 0.961 46 E CA 1.310 57.814 56.400 0.173 0.000 0.945 46 E CB 0.094 29.853 29.700 0.098 0.000 0.924 46 E HN 0.630 nan 8.360 nan 0.000 0.467 47 G N 2.598 111.466 108.800 0.113 0.000 2.267 47 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 47 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 47 G C 0.487 175.398 174.900 0.019 0.000 0.998 47 G CA 0.058 45.193 45.100 0.058 0.000 0.620 47 G HN 0.871 nan 8.290 nan 0.000 0.529 48 G N -0.700 108.139 108.800 0.065 0.000 2.467 48 G HA2 0.591 4.551 3.960 0.000 0.000 0.257 48 G HA3 0.591 4.551 3.960 0.000 0.000 0.257 48 G C -0.396 174.302 174.900 -0.336 0.000 1.227 48 G CA 0.310 45.289 45.100 -0.202 0.000 0.835 48 G HN 1.016 nan 8.290 nan 0.000 0.556 49 V N 1.883 121.417 119.914 -0.634 0.000 2.407 49 V HA 0.449 4.569 4.120 0.000 0.000 0.291 49 V C -0.958 174.575 176.094 -0.936 0.000 1.018 49 V CA -0.535 61.430 62.300 -0.559 0.000 0.842 49 V CB 0.921 32.494 31.823 -0.416 0.000 0.996 49 V HN 0.554 nan 8.190 nan 0.000 0.426 50 F N 4.515 124.240 119.950 -0.377 0.000 2.458 50 F HA 0.706 5.233 4.527 0.000 0.000 0.336 50 F C -0.274 175.227 175.800 -0.499 0.000 1.114 50 F CA -0.668 57.141 58.000 -0.319 0.000 0.987 50 F CB 1.513 40.525 39.000 0.021 0.000 1.130 50 F HN 0.279 nan 8.300 nan 0.000 0.458 51 F N 3.266 123.278 119.950 0.104 0.000 2.422 51 F HA 0.680 5.207 4.527 0.000 0.000 0.333 51 F C -0.507 175.217 175.800 -0.125 0.000 1.095 51 F CA -1.066 56.926 58.000 -0.013 0.000 1.038 51 F CB 1.174 40.175 39.000 0.002 0.000 1.156 51 F HN 0.098 nan 8.300 nan 0.000 0.483 52 L N 2.409 123.642 121.223 0.016 0.000 2.370 52 L HA 0.491 4.831 4.340 0.000 0.000 0.266 52 L C -0.724 176.122 176.870 -0.040 0.000 1.002 52 L CA -0.654 54.096 54.840 -0.151 0.000 0.818 52 L CB 1.792 43.650 42.059 -0.334 0.000 1.325 52 L HN 0.432 nan 8.230 nan 0.000 0.418 53 D N 2.377 122.745 120.400 -0.054 0.000 2.192 53 D HA 0.609 5.249 4.640 0.000 0.000 0.246 53 D C -0.706 175.535 176.300 -0.098 0.000 1.042 53 D CA -0.011 53.966 54.000 -0.038 0.000 0.847 53 D CB 2.398 43.182 40.800 -0.026 0.000 1.186 53 D HN 0.251 nan 8.370 nan 0.000 0.461 54 I N 1.128 121.632 120.570 -0.110 0.000 2.466 54 I HA 0.202 4.372 4.170 0.000 0.000 0.289 54 I C -0.271 175.652 176.117 -0.323 0.000 1.026 54 I CA -0.422 60.699 61.300 -0.299 0.000 1.078 54 I CB 2.201 39.965 38.000 -0.394 0.000 1.249 54 I HN 0.024 nan 8.210 nan 0.000 0.429 55 T N 5.742 120.058 114.554 -0.397 0.000 2.809 55 T HA 0.541 4.891 4.350 0.000 0.000 0.284 55 T C -0.543 173.883 174.700 -0.456 0.000 0.992 55 T CA -0.399 61.532 62.100 -0.281 0.000 0.957 55 T CB 0.650 69.441 68.868 -0.128 0.000 0.942 55 T HN 0.069 nan 8.240 nan 0.000 0.439 56 F N 1.882 121.686 119.950 -0.242 0.000 2.385 56 F HA 0.512 5.039 4.527 0.000 0.000 0.336 56 F C 1.262 177.069 175.800 0.011 0.000 1.100 56 F CA -0.594 57.226 58.000 -0.301 0.000 1.116 56 F CB 1.244 39.929 39.000 -0.526 0.000 1.166 56 F HN 0.457 nan 8.300 nan 0.000 0.511 57 S N 3.313 119.136 115.700 0.205 0.000 2.592 57 S HA 0.249 4.719 4.470 0.000 0.000 0.271 57 S C -1.672 173.089 174.600 0.269 0.000 1.326 57 S CA -1.246 57.058 58.200 0.173 0.000 1.024 57 S CB 1.069 64.336 63.200 0.110 0.000 0.921 57 S HN 0.363 nan 8.310 nan 0.000 0.527 58 P HA 0.003 nan 4.420 nan 0.000 0.221 58 P C -0.583 176.839 177.300 0.204 0.000 1.145 58 P CA 1.035 64.171 63.100 0.060 0.000 0.795 58 P CB -0.032 31.627 31.700 -0.067 0.000 0.775 59 D N -0.631 119.889 120.400 0.200 0.000 2.518 59 D HA 0.149 4.789 4.640 0.000 0.000 0.230 59 D C -0.655 175.815 176.300 0.282 0.000 1.138 59 D CA -0.190 53.963 54.000 0.255 0.000 0.964 59 D CB -0.079 40.854 40.800 0.222 0.000 1.011 59 D HN 0.136 nan 8.370 nan 0.000 0.517 60 Y N 2.340 122.712 120.300 0.121 0.000 2.446 60 Y HA 0.362 4.912 4.550 0.000 0.000 0.345 60 Y C -2.120 173.686 175.900 -0.156 0.000 0.984 60 Y CA -2.493 55.617 58.100 0.016 0.000 1.058 60 Y CB 2.532 41.037 38.460 0.074 0.000 1.220 60 Y HN -0.017 nan 8.280 nan 0.000 0.455 61 P HA 0.112 nan 4.420 nan 0.000 0.258 61 P C 0.010 176.992 177.300 -0.530 0.000 1.416 61 P CA 0.488 62.827 63.100 -1.268 0.000 0.927 61 P CB -0.342 30.716 31.700 -1.069 0.000 1.444 62 F N -0.068 119.926 119.950 0.073 0.000 2.797 62 F HA 0.194 4.721 4.527 0.000 0.000 0.302 62 F C 1.222 177.133 175.800 0.185 0.000 1.130 62 F CA 0.301 58.404 58.000 0.171 0.000 1.387 62 F CB 0.143 39.196 39.000 0.088 0.000 1.107 62 F HN -0.260 nan 8.300 nan 0.000 0.577 63 K N 1.317 121.800 120.400 0.139 0.000 2.427 63 K HA 0.357 4.677 4.320 0.000 0.000 0.252 63 K C -2.812 173.441 176.600 -0.578 0.000 0.931 63 K CA -2.030 54.207 56.287 -0.083 0.000 0.793 63 K CB 2.194 34.698 32.500 0.007 0.000 1.211 63 K HN -0.268 nan 8.250 nan 0.000 0.426 64 P HA 0.150 nan 4.420 nan 0.000 0.272 64 P C -2.464 174.387 177.300 -0.748 0.000 1.223 64 P CA -1.145 61.022 63.100 -1.555 0.000 0.784 64 P CB -0.322 30.850 31.700 -0.881 0.000 0.923 65 P HA 0.139 nan 4.420 nan 0.000 0.272 65 P C -0.350 176.672 177.300 -0.464 0.000 1.223 65 P CA -0.142 62.577 63.100 -0.636 0.000 0.784 65 P CB 0.633 31.750 31.700 -0.972 0.000 0.923 66 K N 1.693 121.861 120.400 -0.387 0.000 2.285 66 K HA 0.356 4.676 4.320 0.000 0.000 0.286 66 K C -1.210 175.230 176.600 -0.266 0.000 1.072 66 K CA -0.505 55.626 56.287 -0.260 0.000 0.913 66 K CB 0.204 32.593 32.500 -0.185 0.000 1.067 66 K HN 0.194 nan 8.250 nan 0.000 0.479 67 V N 4.168 123.962 119.914 -0.201 0.000 2.483 67 V HA 0.337 4.457 4.120 0.000 0.000 0.297 67 V C -0.381 175.664 176.094 -0.082 0.000 1.027 67 V CA -0.803 61.392 62.300 -0.176 0.000 0.855 67 V CB 1.511 33.226 31.823 -0.180 0.000 0.995 67 V HN 0.975 nan 8.190 nan 0.000 0.424 68 T N 0.955 115.471 114.554 -0.065 0.000 2.900 68 T HA 0.720 5.070 4.350 0.000 0.000 0.295 68 T C -0.728 173.996 174.700 0.040 0.000 1.044 68 T CA -0.578 61.541 62.100 0.032 0.000 0.995 68 T CB 1.459 70.343 68.868 0.027 0.000 1.072 68 T HN 0.098 nan 8.240 nan 0.000 0.473 69 F N 2.025 121.963 119.950 -0.021 0.000 2.506 69 F HA 0.404 4.932 4.527 0.000 0.000 0.371 69 F C 1.900 177.733 175.800 0.055 0.000 1.078 69 F CA -0.847 57.165 58.000 0.021 0.000 1.195 69 F CB 0.979 39.980 39.000 0.000 0.000 1.099 69 F HN 0.712 nan 8.300 nan 0.000 0.548 70 R N 0.957 121.565 120.500 0.180 0.000 2.100 70 R HA 0.027 4.367 4.340 0.000 0.000 0.220 70 R C 0.279 176.711 176.300 0.221 0.000 1.091 70 R CA 0.721 56.923 56.100 0.169 0.000 0.986 70 R CB 0.075 30.463 30.300 0.145 0.000 0.888 70 R HN 0.594 nan 8.270 nan 0.000 0.444 71 T N 1.796 116.539 114.554 0.315 0.000 2.832 71 T HA 0.129 4.479 4.350 0.000 0.000 0.296 71 T C -0.310 174.612 174.700 0.370 0.000 0.968 71 T CA -0.340 61.957 62.100 0.329 0.000 1.107 71 T CB 1.118 70.201 68.868 0.358 0.000 0.916 71 T HN 0.093 nan 8.240 nan 0.000 0.517 72 R N 3.028 123.658 120.500 0.217 0.000 2.522 72 R HA 0.387 4.727 4.340 0.000 0.000 0.284 72 R C -0.621 175.963 176.300 0.473 0.000 1.032 72 R CA 0.175 56.382 56.100 0.179 0.000 1.049 72 R CB -0.246 29.895 30.300 -0.264 0.000 0.956 72 R HN 0.699 nan 8.270 nan 0.000 0.422 73 I N 3.905 124.741 120.570 0.442 0.000 2.686 73 I HA 0.285 4.455 4.170 0.000 0.000 0.295 73 I C -1.574 174.836 176.117 0.489 0.000 1.114 73 I CA -1.309 60.266 61.300 0.457 0.000 1.038 73 I CB 1.533 39.472 38.000 -0.101 0.000 1.238 73 I HN 0.696 nan 8.210 nan 0.000 0.420 74 Y N 7.391 127.897 120.300 0.345 0.000 2.454 74 Y HA 0.467 5.017 4.550 0.000 0.000 0.345 74 Y C -0.909 175.015 175.900 0.040 0.000 0.970 74 Y CA 0.157 58.189 58.100 -0.114 0.000 1.204 74 Y CB 0.001 38.068 38.460 -0.656 0.000 1.122 74 Y HN 0.479 nan 8.280 nan 0.000 0.514 75 H N 4.795 123.687 119.070 -0.297 0.000 3.129 75 H HA 0.136 4.692 4.556 0.000 0.000 0.342 75 H C 0.309 175.489 175.328 -0.246 0.000 1.092 75 H CA -0.374 55.575 56.048 -0.165 0.000 1.310 75 H CB 1.337 30.945 29.762 -0.257 0.000 1.932 75 H HN 0.834 nan 8.280 nan 0.000 0.507 76 C N 2.322 121.483 119.300 -0.231 0.000 2.449 76 C HA 0.105 4.565 4.460 0.000 0.000 0.283 76 C C 1.048 176.016 174.990 -0.036 0.000 1.453 76 C CA 0.585 59.504 59.018 -0.165 0.000 1.779 76 C CB -1.385 26.219 27.740 -0.227 0.000 1.779 76 C HN 0.620 nan 8.230 nan 0.000 0.546 77 N N 0.235 119.045 118.700 0.184 0.000 2.187 77 N HA 0.417 5.157 4.740 0.000 0.000 0.212 77 N C -0.526 174.950 175.510 -0.057 0.000 1.152 77 N CA 0.010 53.102 53.050 0.071 0.000 0.872 77 N CB 0.390 38.931 38.487 0.091 0.000 1.025 77 N HN 0.528 nan 8.380 nan 0.000 0.514 78 I N 1.141 121.654 120.570 -0.094 0.000 2.478 78 I HA 0.257 4.427 4.170 0.000 0.000 0.287 78 I C -0.727 175.326 176.117 -0.107 0.000 1.042 78 I CA -1.131 60.048 61.300 -0.202 0.000 1.067 78 I CB 1.444 39.125 38.000 -0.532 0.000 1.233 78 I HN 0.058 nan 8.210 nan 0.000 0.431 79 N N 3.195 121.861 118.700 -0.056 0.000 2.495 79 N HA 0.184 4.924 4.740 0.000 0.000 0.294 79 N C 0.968 176.495 175.510 0.027 0.000 1.276 79 N CA -0.355 52.687 53.050 -0.013 0.000 0.973 79 N CB 0.297 38.780 38.487 -0.006 0.000 1.143 79 N HN 0.512 nan 8.380 nan 0.000 0.589 80 S N -2.157 113.574 115.700 0.051 0.000 2.474 80 S HA -0.107 4.363 4.470 0.000 0.000 0.235 80 S C 0.908 175.533 174.600 0.043 0.000 0.997 80 S CA 0.557 58.797 58.200 0.067 0.000 0.949 80 S CB -0.365 62.875 63.200 0.067 0.000 0.766 80 S HN 0.544 nan 8.310 nan 0.000 0.517 81 Q N 0.666 120.487 119.800 0.034 0.000 2.360 81 Q HA 0.303 4.643 4.340 0.000 0.000 0.202 81 Q C 1.466 177.495 176.000 0.050 0.000 0.915 81 Q CA 0.592 56.413 55.803 0.031 0.000 0.943 81 Q CB -0.265 28.484 28.738 0.019 0.000 1.064 81 Q HN 0.770 nan 8.270 nan 0.000 0.511 82 G N 0.409 109.249 108.800 0.066 0.000 2.148 82 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 82 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 82 G C 0.248 175.209 174.900 0.101 0.000 0.981 82 G CA 0.318 45.490 45.100 0.120 0.000 0.670 82 G HN 0.255 nan 8.290 nan 0.000 0.528 83 V N 1.325 121.263 119.914 0.041 0.000 2.585 83 V HA 0.363 4.483 4.120 0.000 0.000 0.296 83 V C 1.061 177.155 176.094 0.000 0.000 1.035 83 V CA 0.279 62.590 62.300 0.020 0.000 1.084 83 V CB 1.198 33.022 31.823 0.002 0.000 0.953 83 V HN 0.321 nan 8.190 nan 0.000 0.483 84 I N 4.431 125.006 120.570 0.009 0.000 2.354 84 I HA 0.275 4.445 4.170 0.000 0.000 0.292 84 I C 0.063 176.167 176.117 -0.023 0.000 0.989 84 I CA -0.168 61.122 61.300 -0.017 0.000 1.188 84 I CB 1.425 39.445 38.000 0.035 0.000 1.342 84 I HN 0.587 nan 8.210 nan 0.000 0.457 85 C N 8.411 127.689 119.300 -0.036 0.000 2.227 85 C HA 0.624 5.084 4.460 0.000 0.000 0.333 85 C C -0.460 174.523 174.990 -0.012 0.000 1.145 85 C CA -0.243 58.764 59.018 -0.019 0.000 1.643 85 C CB -1.035 26.693 27.740 -0.020 0.000 2.185 85 C HN 0.604 nan 8.230 nan 0.000 0.497 86 L N 7.204 128.429 121.223 0.003 0.000 2.470 86 L HA 0.444 4.785 4.340 0.000 0.000 0.268 86 L C 0.993 177.885 176.870 0.036 0.000 0.964 86 L CA 0.116 54.966 54.840 0.017 0.000 0.839 86 L CB 1.519 43.590 42.059 0.020 0.000 1.276 86 L HN 0.765 nan 8.230 nan 0.000 0.403 87 D N 3.977 124.401 120.400 0.039 0.000 2.133 87 D HA -0.263 4.377 4.640 0.000 0.000 0.195 87 D C 1.556 177.909 176.300 0.089 0.000 0.997 87 D CA 2.325 56.356 54.000 0.051 0.000 0.840 87 D CB -0.396 40.428 40.800 0.039 0.000 0.947 87 D HN 0.709 nan 8.370 nan 0.000 0.452 88 I N -2.419 118.216 120.570 0.108 0.000 3.001 88 I HA -0.006 4.164 4.170 0.000 0.000 0.268 88 I C 2.054 178.340 176.117 0.281 0.000 1.267 88 I CA 0.585 62.001 61.300 0.193 0.000 1.472 88 I CB -0.362 37.741 38.000 0.173 0.000 1.089 88 I HN -0.120 nan 8.210 nan 0.000 0.468 89 L N -0.030 121.278 121.223 0.143 0.000 2.591 89 L HA 0.169 4.509 4.340 0.000 0.000 0.228 89 L C 1.651 178.542 176.870 0.035 0.000 1.133 89 L CA 0.349 55.223 54.840 0.057 0.000 0.880 89 L CB -0.269 41.788 42.059 -0.004 0.000 1.033 89 L HN 0.252 nan 8.230 nan 0.000 0.450 90 K N -0.304 120.147 120.400 0.085 0.000 3.224 90 K HA 0.154 4.474 4.320 0.000 0.000 0.302 90 K C 0.848 177.519 176.600 0.119 0.000 0.977 90 K CA 0.036 56.366 56.287 0.071 0.000 1.343 90 K CB -0.469 32.055 32.500 0.039 0.000 3.431 90 K HN -0.289 nan 8.250 nan 0.000 1.096 91 D N 0.666 121.119 120.400 0.087 0.000 2.265 91 D HA -0.106 4.534 4.640 0.000 0.000 0.208 91 D C 0.560 176.922 176.300 0.104 0.000 0.977 91 D CA 1.157 55.210 54.000 0.088 0.000 0.871 91 D CB -0.046 40.787 40.800 0.055 0.000 0.925 91 D HN 0.295 nan 8.370 nan 0.000 0.485 92 N N -0.233 118.534 118.700 0.111 0.000 2.314 92 N HA -0.011 4.729 4.740 0.000 0.000 0.200 92 N C -0.271 175.312 175.510 0.121 0.000 1.135 92 N CA -0.311 52.791 53.050 0.087 0.000 0.835 92 N CB 0.279 38.801 38.487 0.059 0.000 0.989 92 N HN 0.211 nan 8.380 nan 0.000 0.478 93 W N 1.386 122.692 121.300 0.011 0.000 2.181 93 W HA 0.190 4.850 4.660 0.000 0.000 0.335 93 W C -0.235 176.290 176.519 0.009 0.000 1.310 93 W CA 0.156 57.508 57.345 0.011 0.000 1.226 93 W CB 0.714 30.185 29.460 0.019 0.000 1.155 93 W HN -0.072 nan 8.180 nan 0.000 0.565 94 S N 5.997 121.068 115.700 -1.049 0.000 2.548 94 S HA 0.441 4.911 4.470 0.000 0.000 0.286 94 S C -1.869 172.015 174.600 -1.195 0.000 1.098 94 S CA -1.550 56.160 58.200 -0.816 0.000 0.930 94 S CB 2.215 65.165 63.200 -0.416 0.000 1.070 94 S HN 0.320 nan 8.310 nan 0.000 0.480 95 P HA 0.082 nan 4.420 nan 0.000 0.228 95 P C 0.963 178.020 177.300 -0.404 0.000 1.151 95 P CA 0.860 63.704 63.100 -0.426 0.000 0.770 95 P CB -0.116 31.475 31.700 -0.182 0.000 0.786 96 A N -1.187 121.407 122.820 -0.377 0.000 2.168 96 A HA 0.017 4.337 4.320 0.000 0.000 0.215 96 A C 1.167 178.570 177.584 -0.301 0.000 1.152 96 A CA 0.500 52.377 52.037 -0.267 0.000 0.716 96 A CB -0.924 17.959 19.000 -0.195 0.000 0.794 96 A HN 0.152 nan 8.150 nan 0.000 0.465 97 L N -0.373 120.534 121.223 -0.527 0.000 2.479 97 L HA 0.452 4.792 4.340 0.000 0.000 0.249 97 L C 0.823 177.608 176.870 -0.141 0.000 1.178 97 L CA -0.070 54.516 54.840 -0.423 0.000 0.811 97 L CB 1.120 42.768 42.059 -0.685 0.000 1.187 97 L HN 0.369 nan 8.230 nan 0.000 0.480 98 T N -3.222 111.387 114.554 0.092 0.000 2.841 98 T HA 0.287 4.637 4.350 0.000 0.000 0.296 98 T C 0.421 175.318 174.700 0.329 0.000 1.166 98 T CA -0.675 61.582 62.100 0.261 0.000 1.007 98 T CB 1.309 70.267 68.868 0.150 0.000 1.253 98 T HN 0.390 nan 8.240 nan 0.000 0.511 99 I N 1.277 122.036 120.570 0.315 0.000 2.361 99 I HA -0.072 4.098 4.170 0.000 0.000 0.251 99 I C 2.392 178.604 176.117 0.159 0.000 1.133 99 I CA 1.672 63.083 61.300 0.185 0.000 1.413 99 I CB -0.553 37.494 38.000 0.078 0.000 1.073 99 I HN 0.766 nan 8.210 nan 0.000 0.424 100 S N 0.496 116.297 115.700 0.168 0.000 2.359 100 S HA -0.179 4.291 4.470 0.000 0.000 0.224 100 S C 2.014 176.678 174.600 0.106 0.000 1.035 100 S CA 1.156 59.437 58.200 0.135 0.000 1.018 100 S CB -0.286 62.985 63.200 0.119 0.000 0.876 100 S HN 0.366 nan 8.310 nan 0.000 0.448 101 K N 1.082 121.545 120.400 0.105 0.000 2.057 101 K HA 0.006 4.327 4.320 0.000 0.000 0.207 101 K C 2.140 178.798 176.600 0.096 0.000 1.049 101 K CA 0.788 57.124 56.287 0.083 0.000 0.931 101 K CB -1.019 31.517 32.500 0.060 0.000 0.714 101 K HN 0.272 nan 8.250 nan 0.000 0.440 102 V N 1.848 121.842 119.914 0.134 0.000 2.255 102 V HA -0.242 3.878 4.120 0.000 0.000 0.247 102 V C 2.468 178.602 176.094 0.067 0.000 1.051 102 V CA 1.618 63.988 62.300 0.116 0.000 1.018 102 V CB -0.451 31.442 31.823 0.117 0.000 0.641 102 V HN 0.191 nan 8.190 nan 0.000 0.445 103 L N -1.057 120.204 121.223 0.064 0.000 2.109 103 L HA -0.130 4.210 4.340 0.000 0.000 0.207 103 L C 2.396 179.296 176.870 0.050 0.000 1.086 103 L CA 1.146 56.013 54.840 0.046 0.000 0.760 103 L CB -0.486 41.610 42.059 0.061 0.000 0.910 103 L HN 0.284 nan 8.230 nan 0.000 0.437 104 L N -0.845 120.414 121.223 0.060 0.000 2.012 104 L HA -0.281 4.060 4.340 0.000 0.000 0.210 104 L C 2.881 179.780 176.870 0.049 0.000 1.073 104 L CA 1.639 56.511 54.840 0.054 0.000 0.748 104 L CB -0.538 41.553 42.059 0.053 0.000 0.891 104 L HN 0.271 nan 8.230 nan 0.000 0.431 105 S N 0.029 115.759 115.700 0.050 0.000 2.356 105 S HA -0.165 4.305 4.470 0.000 0.000 0.223 105 S C 1.972 176.594 174.600 0.037 0.000 1.032 105 S CA 1.235 59.461 58.200 0.045 0.000 1.005 105 S CB -0.263 62.968 63.200 0.052 0.000 0.867 105 S HN 0.303 nan 8.310 nan 0.000 0.449 106 I N 1.016 121.608 120.570 0.036 0.000 2.179 106 I HA -0.233 3.937 4.170 0.000 0.000 0.242 106 I C 2.606 178.741 176.117 0.030 0.000 1.088 106 I CA 1.059 62.379 61.300 0.034 0.000 1.357 106 I CB -0.609 37.417 38.000 0.043 0.000 1.051 106 I HN 0.418 nan 8.210 nan 0.000 0.409 107 C N -0.248 119.076 119.300 0.038 0.000 2.413 107 C HA -0.203 4.257 4.460 0.000 0.000 0.276 107 C C 3.342 178.364 174.990 0.053 0.000 1.248 107 C CA 1.617 60.663 59.018 0.047 0.000 1.742 107 C CB -1.024 26.748 27.740 0.054 0.000 2.017 107 C HN 0.578 nan 8.230 nan 0.000 0.481 108 S N 0.132 115.862 115.700 0.051 0.000 2.382 108 S HA -0.161 4.309 4.470 0.000 0.000 0.228 108 S C 1.757 176.396 174.600 0.066 0.000 1.027 108 S CA 1.425 59.659 58.200 0.056 0.000 0.991 108 S CB -0.364 62.863 63.200 0.046 0.000 0.823 108 S HN 0.489 nan 8.310 nan 0.000 0.469 109 L N 1.528 122.779 121.223 0.048 0.000 2.083 109 L HA 0.120 4.460 4.340 0.000 0.000 0.209 109 L C 2.054 179.016 176.870 0.152 0.000 1.083 109 L CA 1.587 56.462 54.840 0.059 0.000 0.752 109 L CB -0.517 41.522 42.059 -0.033 0.000 0.899 109 L HN 0.386 nan 8.230 nan 0.000 0.433 110 L N -1.578 119.679 121.223 0.057 0.000 2.275 110 L HA -0.142 4.198 4.340 0.000 0.000 0.215 110 L C 2.122 179.166 176.870 0.290 0.000 1.119 110 L CA 1.284 56.189 54.840 0.109 0.000 0.790 110 L CB -0.945 41.061 42.059 -0.089 0.000 0.919 110 L HN 0.274 nan 8.230 nan 0.000 0.443 111 T N -1.810 112.858 114.554 0.190 0.000 2.894 111 T HA 0.000 4.350 4.350 0.000 0.000 0.258 111 T C 0.434 175.227 174.700 0.156 0.000 1.043 111 T CA 0.739 62.941 62.100 0.170 0.000 1.141 111 T CB 0.099 69.037 68.868 0.116 0.000 0.873 111 T HN 0.214 nan 8.240 nan 0.000 0.449 112 D N 1.327 121.807 120.400 0.132 0.000 2.476 112 D HA 0.301 4.941 4.640 0.000 0.000 0.251 112 D C -0.077 176.255 176.300 0.054 0.000 1.291 112 D CA -0.419 53.634 54.000 0.088 0.000 0.939 112 D CB 1.397 42.235 40.800 0.064 0.000 1.221 112 D HN 0.401 nan 8.370 nan 0.000 0.567 113 C N 1.737 121.007 119.300 -0.051 0.000 2.705 113 C HA 0.389 4.849 4.460 0.000 0.000 0.365 113 C C 0.459 175.336 174.990 -0.189 0.000 1.353 113 C CA -0.611 58.310 59.018 -0.161 0.000 2.339 113 C CB 0.216 27.587 27.740 -0.616 0.000 2.576 113 C HN 0.448 nan 8.230 nan 0.000 0.716 114 N N 2.290 120.903 118.700 -0.144 0.000 2.898 114 N HA 0.273 5.013 4.740 0.000 0.000 0.245 114 N C -1.930 173.479 175.510 -0.168 0.000 1.185 114 N CA -1.212 51.765 53.050 -0.122 0.000 0.879 114 N CB 1.083 39.541 38.487 -0.048 0.000 1.157 114 N HN 0.630 nan 8.380 nan 0.000 0.503 115 P HA -0.033 nan 4.420 nan 0.000 0.229 115 P C 0.973 178.207 177.300 -0.110 0.000 1.160 115 P CA 0.552 63.511 63.100 -0.235 0.000 0.777 115 P CB 0.492 32.020 31.700 -0.287 0.000 0.814 116 A N -0.245 122.528 122.820 -0.078 0.000 2.119 116 A HA -0.051 4.270 4.320 0.000 0.000 0.217 116 A C 1.040 178.601 177.584 -0.038 0.000 1.153 116 A CA 1.016 53.027 52.037 -0.043 0.000 0.692 116 A CB -0.495 18.489 19.000 -0.028 0.000 0.799 116 A HN 0.079 nan 8.150 nan 0.000 0.458 117 D N 0.340 120.713 120.400 -0.046 0.000 2.613 117 D HA 0.239 4.880 4.640 0.000 0.000 0.312 117 D C -2.908 173.368 176.300 -0.040 0.000 1.202 117 D CA -0.853 53.127 54.000 -0.033 0.000 0.825 117 D CB 1.289 42.076 40.800 -0.021 0.000 1.113 117 D HN 0.269 nan 8.370 nan 0.000 0.502 118 P HA 0.191 nan 4.420 nan 0.000 0.281 118 P C 0.556 177.831 177.300 -0.042 0.000 1.264 118 P CA -0.690 62.375 63.100 -0.058 0.000 0.824 118 P CB 2.186 33.842 31.700 -0.074 0.000 1.092 119 L N 1.774 122.971 121.223 -0.042 0.000 2.316 119 L HA 0.175 4.516 4.340 0.000 0.000 0.207 119 L C 0.370 177.216 176.870 -0.040 0.000 1.070 119 L CA 1.302 56.121 54.840 -0.035 0.000 0.820 119 L CB 0.064 42.103 42.059 -0.034 0.000 0.992 119 L HN 0.042 nan 8.230 nan 0.000 0.466 120 V N 1.183 121.060 119.914 -0.060 0.000 2.277 120 V HA 0.414 4.534 4.120 0.000 0.000 0.269 120 V C 1.496 177.548 176.094 -0.070 0.000 1.036 120 V CA 0.126 62.384 62.300 -0.070 0.000 0.821 120 V CB 0.069 31.825 31.823 -0.112 0.000 1.052 120 V HN 0.348 nan 8.190 nan 0.000 0.462 121 G N 3.485 112.259 108.800 -0.044 0.000 2.440 121 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 121 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 121 G C 1.746 176.629 174.900 -0.028 0.000 1.154 121 G CA 1.316 46.395 45.100 -0.035 0.000 0.767 121 G HN 0.770 nan 8.290 nan 0.000 0.552 122 S N 0.657 116.344 115.700 -0.022 0.000 2.400 122 S HA -0.075 4.395 4.470 0.000 0.000 0.232 122 S C 2.291 176.889 174.600 -0.004 0.000 1.025 122 S CA 1.284 59.482 58.200 -0.003 0.000 0.993 122 S CB -0.363 62.844 63.200 0.011 0.000 0.808 122 S HN 0.384 nan 8.310 nan 0.000 0.478 123 I N 1.840 122.372 120.570 -0.063 0.000 2.406 123 I HA -0.016 4.154 4.170 0.000 0.000 0.249 123 I C 3.015 179.132 176.117 0.001 0.000 1.122 123 I CA 0.874 62.132 61.300 -0.070 0.000 1.431 123 I CB -0.629 37.169 38.000 -0.338 0.000 1.087 123 I HN 0.415 nan 8.210 nan 0.000 0.424 124 A N 0.613 123.399 122.820 -0.058 0.000 1.898 124 A HA -0.169 4.151 4.320 0.000 0.000 0.216 124 A C 2.378 179.970 177.584 0.013 0.000 1.181 124 A CA 2.232 54.227 52.037 -0.069 0.000 0.620 124 A CB -0.974 17.970 19.000 -0.092 0.000 0.819 124 A HN 0.326 nan 8.150 nan 0.000 0.442 125 T N -0.424 114.138 114.554 0.013 0.000 2.684 125 T HA -0.215 4.135 4.350 0.000 0.000 0.267 125 T C 2.108 176.835 174.700 0.044 0.000 1.036 125 T CA 1.724 63.839 62.100 0.025 0.000 1.148 125 T CB -0.264 68.614 68.868 0.017 0.000 0.863 125 T HN 0.658 nan 8.240 nan 0.000 0.436 126 Q N -0.575 119.268 119.800 0.072 0.000 2.124 126 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 126 Q C 2.127 178.175 176.000 0.080 0.000 0.977 126 Q CA 1.365 57.226 55.803 0.097 0.000 0.850 126 Q CB -0.302 28.534 28.738 0.162 0.000 0.901 126 Q HN 0.676 nan 8.270 nan 0.000 0.429 127 Y N 0.262 120.489 120.300 -0.121 0.000 2.151 127 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 127 Y C 1.994 177.770 175.900 -0.206 0.000 1.166 127 Y CA 1.956 59.836 58.100 -0.367 0.000 1.163 127 Y CB 0.042 38.178 38.460 -0.540 0.000 0.974 127 Y HN 0.196 nan 8.280 nan 0.000 0.511 128 M N -0.978 118.633 119.600 0.017 0.000 2.248 128 M HA -0.061 4.419 4.480 0.000 0.000 0.265 128 M C 2.200 178.461 176.300 -0.066 0.000 1.079 128 M CA 1.935 57.216 55.300 -0.032 0.000 1.150 128 M CB -1.517 31.106 32.600 0.039 0.000 1.366 128 M HN 0.455 nan 8.290 nan 0.000 0.433 129 T N -3.196 111.337 114.554 -0.035 0.000 3.037 129 T HA 0.082 4.432 4.350 0.000 0.000 0.252 129 T C 0.849 175.529 174.700 -0.034 0.000 1.073 129 T CA 0.304 62.387 62.100 -0.028 0.000 1.091 129 T CB -0.077 68.787 68.868 -0.007 0.000 0.935 129 T HN 0.425 nan 8.240 nan 0.000 0.488 130 N N 0.156 118.834 118.700 -0.036 0.000 2.666 130 N HA 0.280 5.020 4.740 0.000 0.000 0.253 130 N C 0.763 176.253 175.510 -0.034 0.000 1.621 130 N CA -0.365 52.669 53.050 -0.028 0.000 0.785 130 N CB 0.500 38.987 38.487 0.000 0.000 1.332 130 N HN -0.040 nan 8.380 nan 0.000 0.514 131 R N 1.018 121.453 120.500 -0.108 0.000 2.127 131 R HA 0.039 4.379 4.340 0.000 0.000 0.238 131 R C 1.805 178.066 176.300 -0.064 0.000 1.134 131 R CA 2.175 58.173 56.100 -0.170 0.000 0.975 131 R CB -0.327 29.781 30.300 -0.321 0.000 0.865 131 R HN 0.497 nan 8.270 nan 0.000 0.447 132 A N 0.066 122.851 122.820 -0.058 0.000 1.902 132 A HA -0.160 4.160 4.320 0.000 0.000 0.217 132 A C 2.093 179.656 177.584 -0.035 0.000 1.181 132 A CA 1.727 53.737 52.037 -0.045 0.000 0.623 132 A CB -0.595 18.377 19.000 -0.046 0.000 0.818 132 A HN 0.436 nan 8.150 nan 0.000 0.443 133 E N -0.472 119.715 120.200 -0.022 0.000 2.072 133 E HA -0.213 4.137 4.350 0.000 0.000 0.191 133 E C 1.914 178.486 176.600 -0.047 0.000 0.985 133 E CA 1.518 57.897 56.400 -0.036 0.000 0.801 133 E CB -0.552 29.137 29.700 -0.017 0.000 0.750 133 E HN 0.738 nan 8.360 nan 0.000 0.452 134 H N 0.349 119.386 119.070 -0.056 0.000 2.289 134 H HA -0.161 4.395 4.556 0.000 0.000 0.296 134 H C 1.090 176.376 175.328 -0.070 0.000 1.091 134 H CA 2.146 58.203 56.048 0.016 0.000 1.274 134 H CB -0.022 29.788 29.762 0.080 0.000 1.364 134 H HN 0.186 nan 8.280 nan 0.000 0.490 135 D N 0.181 120.583 120.400 0.003 0.000 2.178 135 D HA -0.095 4.545 4.640 0.000 0.000 0.202 135 D C 2.507 178.696 176.300 -0.184 0.000 0.974 135 D CA 0.538 54.489 54.000 -0.083 0.000 0.841 135 D CB -0.320 40.475 40.800 -0.009 0.000 0.953 135 D HN 0.373 nan 8.370 nan 0.000 0.478 136 R N 0.046 120.447 120.500 -0.165 0.000 2.075 136 R HA -0.061 4.279 4.340 0.000 0.000 0.232 136 R C 2.004 178.153 176.300 -0.252 0.000 1.126 136 R CA 0.852 56.854 56.100 -0.164 0.000 0.963 136 R CB -0.009 30.220 30.300 -0.119 0.000 0.858 136 R HN 0.094 nan 8.270 nan 0.000 0.435 137 M N -0.031 119.310 119.600 -0.433 0.000 2.132 137 M HA -0.066 4.414 4.480 0.000 0.000 0.263 137 M C 2.422 178.264 176.300 -0.763 0.000 1.065 137 M CA 1.528 56.380 55.300 -0.748 0.000 1.122 137 M CB -0.780 30.986 32.600 -1.390 0.000 1.365 137 M HN 0.250 nan 8.290 nan 0.000 0.411 138 A N 0.248 122.687 122.820 -0.636 0.000 1.930 138 A HA -0.144 4.176 4.320 0.000 0.000 0.217 138 A C 2.308 179.821 177.584 -0.117 0.000 1.175 138 A CA 1.313 53.172 52.037 -0.297 0.000 0.627 138 A CB -0.541 18.250 19.000 -0.348 0.000 0.815 138 A HN 0.430 nan 8.150 nan 0.000 0.443 139 R N -0.863 119.543 120.500 -0.156 0.000 2.066 139 R HA -0.159 4.181 4.340 0.000 0.000 0.232 139 R C 2.568 178.865 176.300 -0.004 0.000 1.131 139 R CA 1.593 57.657 56.100 -0.061 0.000 0.955 139 R CB -0.355 29.898 30.300 -0.078 0.000 0.851 139 R HN 0.802 nan 8.270 nan 0.000 0.432 140 Q N -0.044 119.739 119.800 -0.029 0.000 2.084 140 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 140 Q C 1.549 177.582 176.000 0.055 0.000 0.978 140 Q CA 1.547 57.354 55.803 0.007 0.000 0.844 140 Q CB -0.055 28.691 28.738 0.014 0.000 0.898 140 Q HN 0.321 nan 8.270 nan 0.000 0.426 141 W N 0.618 121.796 121.300 -0.204 0.000 2.402 141 W HA -0.049 4.611 4.660 0.000 0.000 0.286 141 W C 2.347 178.809 176.519 -0.094 0.000 1.221 141 W CA 1.461 58.657 57.345 -0.250 0.000 1.257 141 W CB -0.853 28.671 29.460 0.107 0.000 1.120 141 W HN 0.166 nan 8.180 nan 0.000 0.551 142 T N 0.053 114.794 114.554 0.312 0.000 2.708 142 T HA -0.248 4.102 4.350 0.000 0.000 0.266 142 T C 1.818 176.559 174.700 0.069 0.000 1.037 142 T CA 1.961 64.240 62.100 0.298 0.000 1.146 142 T CB -0.266 68.814 68.868 0.355 0.000 0.865 142 T HN 0.083 nan 8.240 nan 0.000 0.435 143 K N 0.827 121.237 120.400 0.015 0.000 2.009 143 K HA -0.104 4.216 4.320 0.000 0.000 0.210 143 K C 2.490 179.024 176.600 -0.110 0.000 1.049 143 K CA 1.333 57.593 56.287 -0.045 0.000 0.929 143 K CB -0.034 32.440 32.500 -0.044 0.000 0.714 143 K HN 0.188 nan 8.250 nan 0.000 0.440 144 R N -1.210 119.143 120.500 -0.245 0.000 2.075 144 R HA -0.124 4.216 4.340 0.000 0.000 0.232 144 R C 1.784 177.960 176.300 -0.206 0.000 1.126 144 R CA 1.649 57.526 56.100 -0.372 0.000 0.963 144 R CB -0.124 29.663 30.300 -0.855 0.000 0.858 144 R HN 0.332 nan 8.270 nan 0.000 0.435 145 Y N -2.049 118.247 120.300 -0.007 0.000 2.483 145 Y HA 0.388 4.938 4.550 0.000 0.000 0.258 145 Y C 1.359 177.230 175.900 -0.049 0.000 1.083 145 Y CA -0.463 57.628 58.100 -0.016 0.000 1.283 145 Y CB 0.360 38.829 38.460 0.016 0.000 1.178 145 Y HN -0.031 nan 8.280 nan 0.000 0.515 146 A N 0.094 122.915 122.820 0.001 0.000 2.564 146 A HA 0.434 4.754 4.320 0.000 0.000 0.279 146 A C 0.695 178.128 177.584 -0.251 0.000 1.232 146 A CA 0.418 52.286 52.037 -0.282 0.000 0.950 146 A CB -0.603 17.912 19.000 -0.808 0.000 1.138 146 A HN 0.216 nan 8.150 nan 0.000 0.526 147 T N 0.000 114.486 114.554 -0.114 0.000 3.816 147 T HA 0.000 4.350 4.350 0.000 0.000 0.228 147 T CA 0.000 62.052 62.100 -0.081 0.000 1.349 147 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658