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 2ns8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SRLDKSKVIN SALELLNEVG IEGLTTRKLA QKLGVEQPTL YWHVKNKRAL DATA SEQUENCE LDALAIEMLD RHHTHFSPLE GESWQDFLRN NAKSFRNALL SHRDGAKVHL DATA SEQUENCE GTRPTEKQYE TLENQLAFLT QQGFSLENAL YALSAVGHFT LGSVLEDQEH DATA SEQUENCE QVAKEERETP TTDSMPPLLR QAIELFDHQG AEPAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 R N -0.053 120.450 120.500 0.004 0.000 2.280 3 R HA 0.313 4.599 4.340 -0.091 0.000 0.207 3 R C -0.060 176.239 176.300 -0.001 0.000 1.043 3 R CA 0.878 56.982 56.100 0.007 0.000 1.006 3 R CB -0.550 29.762 30.300 0.020 0.000 0.885 3 R HN 0.481 nan 8.270 nan 0.000 0.467 4 L N 2.081 123.293 121.223 -0.019 0.000 2.551 4 L HA 0.240 4.525 4.340 -0.091 0.000 0.248 4 L C -0.896 175.840 176.870 -0.223 0.000 1.509 4 L CA -0.690 54.094 54.840 -0.094 0.000 0.842 4 L CB 0.546 42.601 42.059 -0.008 0.000 1.087 4 L HN 0.091 nan 8.230 nan 0.000 0.512 5 D N -0.610 119.705 120.400 -0.142 0.000 2.326 5 D HA 0.171 4.756 4.640 -0.091 0.000 0.251 5 D C 0.545 176.770 176.300 -0.126 0.000 1.023 5 D CA -0.745 53.167 54.000 -0.146 0.000 0.966 5 D CB 2.396 43.146 40.800 -0.083 0.000 1.156 5 D HN 0.010 nan 8.370 nan 0.000 0.494 6 K N 0.187 120.518 120.400 -0.115 0.000 2.059 6 K HA -0.242 4.024 4.320 -0.091 0.000 0.212 6 K C 2.202 178.766 176.600 -0.061 0.000 1.050 6 K CA 2.343 58.577 56.287 -0.089 0.000 0.927 6 K CB -0.132 32.326 32.500 -0.071 0.000 0.714 6 K HN 0.550 nan 8.250 nan 0.000 0.447 7 S N 0.604 116.275 115.700 -0.049 0.000 2.348 7 S HA -0.167 4.248 4.470 -0.091 0.000 0.221 7 S C 1.872 176.456 174.600 -0.025 0.000 1.033 7 S CA 1.162 59.343 58.200 -0.033 0.000 1.010 7 S CB -0.339 62.845 63.200 -0.026 0.000 0.891 7 S HN 0.258 nan 8.310 nan 0.000 0.442 8 K N 0.578 120.962 120.400 -0.027 0.000 2.089 8 K HA -0.089 4.177 4.320 -0.091 0.000 0.210 8 K C 2.159 178.751 176.600 -0.014 0.000 1.048 8 K CA 1.719 57.995 56.287 -0.017 0.000 0.926 8 K CB -0.626 31.863 32.500 -0.019 0.000 0.714 8 K HN 0.337 nan 8.250 nan 0.000 0.448 9 V N 1.642 121.541 119.914 -0.026 0.000 2.379 9 V HA -0.220 3.846 4.120 -0.091 0.000 0.245 9 V C 2.229 178.314 176.094 -0.015 0.000 1.044 9 V CA 1.256 63.545 62.300 -0.018 0.000 1.036 9 V CB -0.310 31.494 31.823 -0.031 0.000 0.664 9 V HN 0.258 nan 8.190 nan 0.000 0.453 10 I N 0.821 121.377 120.570 -0.024 0.000 2.252 10 I HA -0.162 3.954 4.170 -0.091 0.000 0.245 10 I C 2.297 178.405 176.117 -0.015 0.000 1.102 10 I CA 1.437 62.722 61.300 -0.026 0.000 1.385 10 I CB -1.456 36.524 38.000 -0.034 0.000 1.064 10 I HN 0.390 nan 8.210 nan 0.000 0.414 11 N N 0.614 119.312 118.700 -0.002 0.000 2.120 11 N HA -0.158 4.528 4.740 -0.091 0.000 0.188 11 N C 2.073 177.596 175.510 0.023 0.000 1.024 11 N CA 1.512 54.572 53.050 0.017 0.000 0.852 11 N CB -0.422 38.076 38.487 0.020 0.000 1.003 11 N HN 0.233 nan 8.380 nan 0.000 0.424 12 S N 0.524 116.233 115.700 0.014 0.000 2.368 12 S HA -0.035 4.381 4.470 -0.091 0.000 0.225 12 S C 1.966 176.576 174.600 0.018 0.000 1.030 12 S CA 1.258 59.468 58.200 0.018 0.000 0.999 12 S CB -0.245 62.964 63.200 0.015 0.000 0.844 12 S HN 0.410 nan 8.310 nan 0.000 0.459 13 A N 1.068 123.893 122.820 0.008 0.000 1.933 13 A HA 0.036 4.302 4.320 -0.091 0.000 0.218 13 A C 2.035 179.617 177.584 -0.002 0.000 1.175 13 A CA 1.220 53.258 52.037 0.001 0.000 0.628 13 A CB -0.615 18.378 19.000 -0.012 0.000 0.814 13 A HN 0.506 nan 8.150 nan 0.000 0.444 14 L N -0.229 120.991 121.223 -0.005 0.000 2.072 14 L HA -0.080 4.206 4.340 -0.091 0.000 0.205 14 L C 2.356 179.279 176.870 0.087 0.000 1.079 14 L CA 2.139 56.978 54.840 -0.001 0.000 0.752 14 L CB -1.111 40.943 42.059 -0.009 0.000 0.906 14 L HN 0.651 nan 8.230 nan 0.000 0.436 15 E N -0.595 119.650 120.200 0.075 0.000 2.077 15 E HA -0.255 4.040 4.350 -0.091 0.000 0.193 15 E C 2.247 178.879 176.600 0.054 0.000 0.989 15 E CA 1.030 57.474 56.400 0.072 0.000 0.800 15 E CB -0.053 29.678 29.700 0.052 0.000 0.746 15 E HN 0.256 nan 8.360 nan 0.000 0.452 16 L N 0.917 122.163 121.223 0.039 0.000 2.046 16 L HA -0.139 4.147 4.340 -0.091 0.000 0.208 16 L C 2.304 179.194 176.870 0.033 0.000 1.077 16 L CA 1.318 56.176 54.840 0.030 0.000 0.747 16 L CB -0.724 41.349 42.059 0.022 0.000 0.896 16 L HN 0.291 nan 8.230 nan 0.000 0.432 17 L N 0.280 121.525 121.223 0.036 0.000 2.021 17 L HA -0.290 3.996 4.340 -0.091 0.000 0.215 17 L C 2.207 179.109 176.870 0.053 0.000 1.074 17 L CA 2.022 56.885 54.840 0.038 0.000 0.760 17 L CB -1.148 40.930 42.059 0.032 0.000 0.889 17 L HN 0.417 nan 8.230 nan 0.000 0.433 18 N N -0.232 118.516 118.700 0.079 0.000 2.309 18 N HA -0.157 4.529 4.740 -0.091 0.000 0.182 18 N C 1.706 177.237 175.510 0.035 0.000 1.018 18 N CA 1.480 54.568 53.050 0.063 0.000 0.876 18 N CB -0.159 38.369 38.487 0.069 0.000 0.972 18 N HN 0.605 nan 8.380 nan 0.000 0.434 19 E N 0.004 120.223 120.200 0.032 0.000 2.046 19 E HA -0.070 4.226 4.350 -0.091 0.000 0.190 19 E C 1.795 178.405 176.600 0.017 0.000 0.982 19 E CA 1.241 57.653 56.400 0.021 0.000 0.800 19 E CB 0.186 29.899 29.700 0.020 0.000 0.756 19 E HN 0.318 nan 8.360 nan 0.000 0.449 20 V N -2.886 117.039 119.914 0.018 0.000 3.661 20 V HA 0.425 4.490 4.120 -0.091 0.000 0.271 20 V C 0.776 176.876 176.094 0.011 0.000 1.315 20 V CA 0.258 62.565 62.300 0.013 0.000 1.072 20 V CB -0.130 31.701 31.823 0.012 0.000 0.830 20 V HN 0.255 nan 8.190 nan 0.000 0.443 21 G N 0.463 109.272 108.800 0.015 0.000 2.814 21 G HA2 -0.249 3.657 3.960 -0.091 0.000 0.677 21 G HA3 -0.249 3.657 3.960 -0.091 0.000 0.677 21 G C 0.263 175.168 174.900 0.009 0.000 1.429 21 G CA 0.068 45.175 45.100 0.012 0.000 0.868 21 G HN 0.651 nan 8.290 nan 0.000 0.553 22 I N 0.191 120.765 120.570 0.006 0.000 2.315 22 I HA -0.083 4.032 4.170 -0.091 0.000 0.248 22 I C 2.458 178.576 176.117 0.001 0.000 1.117 22 I CA 2.246 63.548 61.300 0.002 0.000 1.404 22 I CB -0.187 37.814 38.000 0.001 0.000 1.071 22 I HN 0.787 nan 8.210 nan 0.000 0.419 23 E N 0.330 120.530 120.200 0.000 0.000 2.153 23 E HA -0.174 4.122 4.350 -0.091 0.000 0.194 23 E C 2.041 178.642 176.600 0.002 0.000 0.988 23 E CA 1.109 57.509 56.400 0.000 0.000 0.811 23 E CB -0.297 29.402 29.700 -0.002 0.000 0.746 23 E HN 0.675 nan 8.360 nan 0.000 0.466 24 G N 1.074 109.876 108.800 0.004 0.000 2.511 24 G HA2 -0.095 3.811 3.960 -0.091 0.000 0.217 24 G HA3 -0.095 3.811 3.960 -0.091 0.000 0.217 24 G C 0.610 175.515 174.900 0.008 0.000 1.133 24 G CA -0.293 44.811 45.100 0.006 0.000 0.792 24 G HN 0.075 nan 8.290 nan 0.000 0.539 25 L N 3.190 124.418 121.223 0.008 0.000 2.433 25 L HA 0.439 4.724 4.340 -0.091 0.000 0.275 25 L C 0.433 177.309 176.870 0.011 0.000 1.128 25 L CA 0.168 55.014 54.840 0.009 0.000 0.875 25 L CB 0.401 42.463 42.059 0.005 0.000 1.171 25 L HN 0.132 nan 8.230 nan 0.000 0.463 26 T N -0.694 113.869 114.554 0.016 0.000 2.906 26 T HA 0.363 4.658 4.350 -0.091 0.000 0.295 26 T C 1.091 175.808 174.700 0.029 0.000 1.075 26 T CA -0.080 62.033 62.100 0.021 0.000 1.005 26 T CB 1.344 70.224 68.868 0.019 0.000 1.136 26 T HN 0.606 nan 8.240 nan 0.000 0.498 27 T N -0.365 114.213 114.554 0.040 0.000 2.788 27 T HA -0.164 4.131 4.350 -0.091 0.000 0.268 27 T C 1.876 176.610 174.700 0.057 0.000 1.044 27 T CA 1.108 63.242 62.100 0.057 0.000 1.139 27 T CB -0.426 68.492 68.868 0.084 0.000 0.867 27 T HN 0.702 nan 8.240 nan 0.000 0.454 28 R N 1.271 121.799 120.500 0.046 0.000 2.083 28 R HA -0.047 4.238 4.340 -0.091 0.000 0.237 28 R C 2.603 178.922 176.300 0.031 0.000 1.137 28 R CA 1.601 57.722 56.100 0.036 0.000 0.951 28 R CB -0.201 30.113 30.300 0.023 0.000 0.851 28 R HN 0.399 nan 8.270 nan 0.000 0.434 29 K N 0.267 120.683 120.400 0.026 0.000 2.097 29 K HA -0.125 4.140 4.320 -0.091 0.000 0.206 29 K C 2.098 178.714 176.600 0.027 0.000 1.049 29 K CA 1.161 57.462 56.287 0.023 0.000 0.933 29 K CB -0.148 32.363 32.500 0.019 0.000 0.717 29 K HN 0.260 nan 8.250 nan 0.000 0.442 30 L N 0.458 121.700 121.223 0.032 0.000 2.056 30 L HA -0.179 4.106 4.340 -0.091 0.000 0.207 30 L C 2.365 179.259 176.870 0.040 0.000 1.078 30 L CA 1.271 56.131 54.840 0.034 0.000 0.749 30 L CB -0.445 41.635 42.059 0.036 0.000 0.901 30 L HN 0.190 nan 8.230 nan 0.000 0.433 31 A N -0.681 122.169 122.820 0.050 0.000 1.908 31 A HA -0.324 3.941 4.320 -0.091 0.000 0.218 31 A C 2.111 179.719 177.584 0.040 0.000 1.181 31 A CA 2.008 54.078 52.037 0.054 0.000 0.627 31 A CB -0.607 18.432 19.000 0.064 0.000 0.818 31 A HN 0.566 nan 8.150 nan 0.000 0.445 32 Q N -0.769 119.050 119.800 0.032 0.000 2.061 32 Q HA -0.228 4.058 4.340 -0.091 0.000 0.204 32 Q C 2.190 178.204 176.000 0.023 0.000 0.984 32 Q CA 2.216 58.034 55.803 0.025 0.000 0.846 32 Q CB -0.141 28.610 28.738 0.021 0.000 0.902 32 Q HN 0.685 nan 8.270 nan 0.000 0.421 33 K N -0.000 120.414 120.400 0.023 0.000 2.148 33 K HA -0.092 4.173 4.320 -0.091 0.000 0.204 33 K C 1.603 178.216 176.600 0.022 0.000 1.050 33 K CA 0.856 57.155 56.287 0.021 0.000 0.942 33 K CB 0.031 32.544 32.500 0.021 0.000 0.724 33 K HN 0.193 nan 8.250 nan 0.000 0.446 34 L N -0.059 121.180 121.223 0.026 0.000 2.552 34 L HA 0.102 4.388 4.340 -0.091 0.000 0.227 34 L C 0.927 177.812 176.870 0.025 0.000 1.146 34 L CA 0.457 55.313 54.840 0.027 0.000 0.858 34 L CB -0.215 41.866 42.059 0.036 0.000 0.969 34 L HN 0.508 nan 8.230 nan 0.000 0.451 35 G N 1.169 109.983 108.800 0.023 0.000 2.273 35 G HA2 -0.225 3.680 3.960 -0.091 0.000 0.280 35 G HA3 -0.225 3.680 3.960 -0.091 0.000 0.280 35 G C 0.056 174.970 174.900 0.023 0.000 1.047 35 G CA 0.406 45.518 45.100 0.020 0.000 0.869 35 G HN 0.317 nan 8.290 nan 0.000 0.502 36 V N -4.363 115.569 119.914 0.031 0.000 3.001 36 V HA 0.895 4.960 4.120 -0.091 0.000 0.314 36 V C 0.195 176.311 176.094 0.038 0.000 1.099 36 V CA -1.775 60.547 62.300 0.036 0.000 0.989 36 V CB 2.108 33.963 31.823 0.054 0.000 1.040 36 V HN 0.162 nan 8.190 nan 0.000 0.434 37 E N 1.770 121.991 120.200 0.035 0.000 2.383 37 E HA 0.084 4.380 4.350 -0.091 0.000 0.264 37 E C 0.838 177.475 176.600 0.061 0.000 1.050 37 E CA -0.130 56.292 56.400 0.037 0.000 0.896 37 E CB 1.024 30.738 29.700 0.025 0.000 0.982 37 E HN 0.829 nan 8.360 nan 0.000 0.424 38 Q N 3.050 122.884 119.800 0.057 0.000 2.062 38 Q HA -0.167 4.119 4.340 -0.091 0.000 0.209 38 Q C -0.949 175.131 176.000 0.135 0.000 0.996 38 Q CA 2.130 57.979 55.803 0.077 0.000 0.859 38 Q CB -1.113 27.647 28.738 0.036 0.000 0.920 38 Q HN 0.337 nan 8.270 nan 0.000 0.415 39 P HA -0.102 nan 4.420 nan 0.000 0.218 39 P C 1.210 178.723 177.300 0.354 0.000 1.148 39 P CA 1.606 64.864 63.100 0.263 0.000 0.822 39 P CB -0.375 31.446 31.700 0.202 0.000 0.784 40 T N 0.576 115.229 114.554 0.165 0.000 2.746 40 T HA -0.126 4.169 4.350 -0.091 0.000 0.267 40 T C 1.790 176.587 174.700 0.162 0.000 1.039 40 T CA 0.974 63.131 62.100 0.094 0.000 1.142 40 T CB -0.819 68.070 68.868 0.036 0.000 0.866 40 T HN 0.015 nan 8.240 nan 0.000 0.444 41 L N 0.364 121.704 121.223 0.195 0.000 2.093 41 L HA 0.048 4.333 4.340 -0.091 0.000 0.208 41 L C 2.103 179.118 176.870 0.242 0.000 1.085 41 L CA 1.483 56.452 54.840 0.214 0.000 0.755 41 L CB -0.952 41.208 42.059 0.168 0.000 0.904 41 L HN 0.262 nan 8.230 nan 0.000 0.435 42 Y N -1.200 119.188 120.300 0.148 0.000 2.207 42 Y HA -0.294 4.202 4.550 -0.090 0.000 0.287 42 Y C 2.205 178.155 175.900 0.084 0.000 1.156 42 Y CA 1.911 60.072 58.100 0.101 0.000 1.182 42 Y CB -0.441 38.073 38.460 0.090 0.000 0.979 42 Y HN 0.263 nan 8.280 nan 0.000 0.521 43 W N -0.211 121.019 121.300 -0.117 0.000 2.595 43 W HA -0.140 4.466 4.660 -0.091 0.000 0.257 43 W C 1.517 177.858 176.519 -0.297 0.000 1.267 43 W CA 1.813 59.004 57.345 -0.256 0.000 1.300 43 W CB -0.277 29.032 29.460 -0.252 0.000 1.120 43 W HN 0.435 nan 8.180 nan 0.000 0.618 44 H N -2.240 116.906 119.070 0.127 0.000 2.516 44 H HA 0.076 4.578 4.556 -0.090 0.000 0.284 44 H C 0.056 175.369 175.328 -0.024 0.000 0.999 44 H CA 0.531 56.606 56.048 0.044 0.000 1.303 44 H CB 0.570 30.365 29.762 0.055 0.000 1.452 44 H HN -0.372 nan 8.280 nan 0.000 0.530 45 V N 1.748 121.706 119.914 0.072 0.000 2.419 45 V HA 0.070 4.135 4.120 -0.091 0.000 0.287 45 V C 0.585 176.626 176.094 -0.087 0.000 1.017 45 V CA -0.670 61.632 62.300 0.004 0.000 0.844 45 V CB 1.747 33.602 31.823 0.053 0.000 1.011 45 V HN 0.162 nan 8.190 nan 0.000 0.429 46 K N 4.732 125.022 120.400 -0.184 0.000 2.026 46 K HA -0.099 4.167 4.320 -0.091 0.000 0.208 46 K C 0.709 177.292 176.600 -0.028 0.000 1.048 46 K CA 2.237 58.341 56.287 -0.304 0.000 0.929 46 K CB 0.191 32.550 32.500 -0.234 0.000 0.713 46 K HN 0.932 nan 8.250 nan 0.000 0.439 47 N N -2.628 116.075 118.700 0.006 0.000 3.308 47 N HA 0.043 4.728 4.740 -0.091 0.000 0.276 47 N C -0.404 175.120 175.510 0.024 0.000 1.533 47 N CA -0.798 52.281 53.050 0.048 0.000 0.878 47 N CB 0.538 39.048 38.487 0.038 0.000 1.566 47 N HN -0.096 nan 8.380 nan 0.000 0.546 48 K N -0.464 119.950 120.400 0.023 0.000 2.097 48 K HA -0.050 4.215 4.320 -0.091 0.000 0.206 48 K C 1.726 178.325 176.600 -0.003 0.000 1.049 48 K CA 1.167 57.461 56.287 0.011 0.000 0.933 48 K CB -0.025 32.482 32.500 0.012 0.000 0.717 48 K HN 0.425 nan 8.250 nan 0.000 0.442 49 R N 0.788 121.286 120.500 -0.003 0.000 2.083 49 R HA -0.104 4.181 4.340 -0.091 0.000 0.237 49 R C 1.955 178.243 176.300 -0.020 0.000 1.137 49 R CA 1.928 58.021 56.100 -0.011 0.000 0.951 49 R CB -0.823 29.472 30.300 -0.008 0.000 0.851 49 R HN 0.305 nan 8.270 nan 0.000 0.434 50 A N 0.464 123.270 122.820 -0.022 0.000 1.883 50 A HA -0.154 4.112 4.320 -0.091 0.000 0.217 50 A C 2.074 179.639 177.584 -0.031 0.000 1.186 50 A CA 1.625 53.644 52.037 -0.030 0.000 0.624 50 A CB -0.857 18.121 19.000 -0.037 0.000 0.822 50 A HN 0.379 nan 8.150 nan 0.000 0.444 51 L N -0.077 121.133 121.223 -0.022 0.000 1.989 51 L HA -0.124 4.162 4.340 -0.091 0.000 0.211 51 L C 2.263 179.108 176.870 -0.043 0.000 1.071 51 L CA 1.823 56.649 54.840 -0.024 0.000 0.749 51 L CB -0.641 41.413 42.059 -0.009 0.000 0.890 51 L HN 0.408 nan 8.230 nan 0.000 0.431 52 L N -0.523 120.674 121.223 -0.044 0.000 2.187 52 L HA -0.214 4.071 4.340 -0.091 0.000 0.213 52 L C 2.086 178.900 176.870 -0.093 0.000 1.100 52 L CA 1.083 55.884 54.840 -0.065 0.000 0.765 52 L CB -0.774 41.255 42.059 -0.049 0.000 0.904 52 L HN 0.350 nan 8.230 nan 0.000 0.437 53 D N -0.016 120.340 120.400 -0.073 0.000 2.137 53 D HA -0.068 4.518 4.640 -0.091 0.000 0.202 53 D C 2.288 178.535 176.300 -0.088 0.000 0.970 53 D CA 1.342 55.294 54.000 -0.079 0.000 0.837 53 D CB -0.015 40.754 40.800 -0.051 0.000 0.981 53 D HN 0.245 nan 8.370 nan 0.000 0.475 54 A N 0.774 123.551 122.820 -0.072 0.000 1.908 54 A HA -0.157 4.108 4.320 -0.091 0.000 0.218 54 A C 2.102 179.635 177.584 -0.085 0.000 1.181 54 A CA 1.044 53.040 52.037 -0.068 0.000 0.627 54 A CB -0.639 18.329 19.000 -0.053 0.000 0.818 54 A HN 0.129 nan 8.150 nan 0.000 0.445 55 L N -0.376 120.785 121.223 -0.103 0.000 2.017 55 L HA -0.141 4.145 4.340 -0.091 0.000 0.208 55 L C 3.018 179.780 176.870 -0.181 0.000 1.073 55 L CA 1.958 56.719 54.840 -0.132 0.000 0.745 55 L CB -1.172 40.807 42.059 -0.134 0.000 0.894 55 L HN 0.404 nan 8.230 nan 0.000 0.432 56 A N -0.482 122.175 122.820 -0.273 0.000 1.883 56 A HA -0.216 4.050 4.320 -0.091 0.000 0.217 56 A C 2.341 179.799 177.584 -0.210 0.000 1.186 56 A CA 2.003 53.715 52.037 -0.542 0.000 0.624 56 A CB -0.799 17.850 19.000 -0.586 0.000 0.822 56 A HN 0.382 nan 8.150 nan 0.000 0.444 57 I N -0.724 119.785 120.570 -0.102 0.000 2.127 57 I HA -0.236 3.879 4.170 -0.091 0.000 0.241 57 I C 2.631 178.755 176.117 0.012 0.000 1.075 57 I CA 1.490 62.778 61.300 -0.021 0.000 1.334 57 I CB -0.339 37.637 38.000 -0.041 0.000 1.040 57 I HN 0.291 nan 8.210 nan 0.000 0.405 58 E N 0.459 120.647 120.200 -0.019 0.000 2.085 58 E HA -0.234 4.062 4.350 -0.091 0.000 0.194 58 E C 2.260 178.889 176.600 0.049 0.000 0.994 58 E CA 1.502 57.898 56.400 -0.006 0.000 0.801 58 E CB -0.187 29.493 29.700 -0.034 0.000 0.743 58 E HN 0.473 nan 8.360 nan 0.000 0.453 59 M N -0.063 119.596 119.600 0.099 0.000 2.159 59 M HA -0.165 4.260 4.480 -0.091 0.000 0.263 59 M C 2.252 178.766 176.300 0.355 0.000 1.063 59 M CA 1.123 56.596 55.300 0.288 0.000 1.110 59 M CB -0.104 32.719 32.600 0.372 0.000 1.374 59 M HN 0.070 nan 8.290 nan 0.000 0.411 60 L N -0.843 120.565 121.223 0.308 0.000 2.072 60 L HA -0.185 4.100 4.340 -0.091 0.000 0.205 60 L C 1.801 178.812 176.870 0.235 0.000 1.079 60 L CA 0.823 55.854 54.840 0.319 0.000 0.752 60 L CB -0.800 41.416 42.059 0.261 0.000 0.906 60 L HN 0.205 nan 8.230 nan 0.000 0.436 61 D N 0.119 120.590 120.400 0.119 0.000 2.178 61 D HA -0.128 4.458 4.640 -0.091 0.000 0.201 61 D C 2.373 178.688 176.300 0.026 0.000 0.980 61 D CA 1.018 55.051 54.000 0.055 0.000 0.842 61 D CB 0.025 40.827 40.800 0.003 0.000 0.948 61 D HN 0.216 nan 8.370 nan 0.000 0.472 62 R N -0.825 119.644 120.500 -0.052 0.000 2.075 62 R HA 0.006 4.292 4.340 -0.091 0.000 0.226 62 R C 1.834 177.974 176.300 -0.266 0.000 1.114 62 R CA 0.911 56.852 56.100 -0.266 0.000 0.972 62 R CB 0.042 29.976 30.300 -0.609 0.000 0.869 62 R HN 0.371 nan 8.270 nan 0.000 0.437 63 H N -2.080 117.103 119.070 0.189 0.000 2.426 63 H HA 0.037 4.536 4.556 -0.094 0.000 0.286 63 H C 0.372 175.837 175.328 0.229 0.000 0.990 63 H CA 0.137 56.295 56.048 0.184 0.000 1.237 63 H CB -0.444 29.425 29.762 0.178 0.000 1.466 63 H HN 0.114 nan 8.280 nan 0.000 0.525 64 H N 3.214 122.474 119.070 0.316 0.000 3.901 64 H HA 0.005 4.520 4.556 -0.068 0.000 0.233 64 H C 0.725 176.255 175.328 0.336 0.000 1.479 64 H CA 0.393 56.622 56.048 0.302 0.000 1.555 64 H CB -0.162 29.777 29.762 0.295 0.000 1.802 64 H HN 0.287 nan 8.280 nan 0.000 0.666 65 T N -0.264 114.330 114.554 0.066 0.000 3.081 65 T HA -0.049 4.246 4.350 -0.091 0.000 0.250 65 T C 0.973 175.434 174.700 -0.399 0.000 1.100 65 T CA 0.126 62.217 62.100 -0.016 0.000 1.038 65 T CB 0.020 68.906 68.868 0.029 0.000 0.962 65 T HN 0.545 nan 8.240 nan 0.000 0.516 66 H N 0.935 119.705 119.070 -0.500 0.000 2.476 66 H HA 0.312 4.827 4.556 -0.068 0.000 0.256 66 H C 0.402 175.450 175.328 -0.467 0.000 1.321 66 H CA -1.097 54.660 56.048 -0.485 0.000 1.056 66 H CB -0.321 29.306 29.762 -0.225 0.000 1.643 66 H HN 0.479 nan 8.280 nan 0.000 0.541 67 F N -0.190 119.616 119.950 -0.240 0.000 2.128 67 F HA 0.045 4.564 4.527 -0.013 0.000 0.295 67 F C 1.089 177.054 175.800 0.275 0.000 1.100 67 F CA -0.052 57.956 58.000 0.013 0.000 1.260 67 F CB -0.489 38.560 39.000 0.081 0.000 1.009 67 F HN 0.085 nan 8.300 nan 0.000 0.476 68 S N 0.999 116.803 115.700 0.172 0.000 2.638 68 S HA 0.680 5.095 4.470 -0.091 0.000 0.302 68 S C -2.789 171.713 174.600 -0.164 0.000 1.096 68 S CA -1.702 56.561 58.200 0.105 0.000 0.953 68 S CB 2.258 65.553 63.200 0.158 0.000 1.107 68 S HN -0.037 nan 8.310 nan 0.000 0.503 69 P HA 0.440 nan 4.420 nan 0.000 0.279 69 P C -1.223 175.871 177.300 -0.342 0.000 1.282 69 P CA -0.594 62.228 63.100 -0.464 0.000 0.788 69 P CB 0.355 31.310 31.700 -1.242 0.000 1.139 70 L N 0.072 121.179 121.223 -0.193 0.000 2.325 70 L HA 0.339 4.624 4.340 -0.091 0.000 0.278 70 L C 0.620 177.426 176.870 -0.106 0.000 1.023 70 L CA -0.766 53.989 54.840 -0.142 0.000 0.811 70 L CB 0.206 42.239 42.059 -0.044 0.000 1.249 70 L HN 0.428 nan 8.230 nan 0.000 0.431 71 E N 1.897 122.046 120.200 -0.085 0.000 2.765 71 E HA 0.218 4.514 4.350 -0.091 0.000 0.256 71 E C 1.150 177.748 176.600 -0.003 0.000 0.935 71 E CA 1.383 57.758 56.400 -0.041 0.000 0.954 71 E CB 0.050 29.733 29.700 -0.028 0.000 0.908 71 E HN 0.770 nan 8.360 nan 0.000 0.500 72 G N 3.389 112.206 108.800 0.028 0.000 2.153 72 G HA2 -0.380 3.525 3.960 -0.091 0.000 0.252 72 G HA3 -0.380 3.525 3.960 -0.091 0.000 0.252 72 G C 0.126 175.073 174.900 0.078 0.000 0.994 72 G CA 0.471 45.605 45.100 0.056 0.000 0.698 72 G HN 0.641 nan 8.290 nan 0.000 0.521 73 E N 0.807 121.062 120.200 0.090 0.000 2.266 73 E HA 0.572 4.868 4.350 -0.091 0.000 0.277 73 E C 0.919 177.660 176.600 0.235 0.000 1.018 73 E CA -0.032 56.448 56.400 0.133 0.000 0.840 73 E CB 0.717 30.497 29.700 0.134 0.000 1.082 73 E HN 0.467 nan 8.360 nan 0.000 0.395 74 S N 4.759 120.578 115.700 0.198 0.000 2.580 74 S HA 0.030 4.446 4.470 -0.091 0.000 0.274 74 S C 1.317 176.124 174.600 0.345 0.000 1.329 74 S CA -0.647 57.677 58.200 0.206 0.000 1.036 74 S CB 0.358 63.564 63.200 0.010 0.000 0.919 74 S HN 0.828 nan 8.310 nan 0.000 0.515 75 W N 2.238 123.777 121.300 0.399 0.000 2.374 75 W HA -0.163 4.440 4.660 -0.094 0.000 0.288 75 W C 1.051 177.838 176.519 0.447 0.000 1.218 75 W CA 1.106 58.758 57.345 0.513 0.000 1.245 75 W CB -1.338 28.208 29.460 0.144 0.000 1.126 75 W HN 0.677 nan 8.180 nan 0.000 0.545 76 Q N 1.292 120.751 119.800 -0.569 0.000 2.050 76 Q HA -0.176 4.109 4.340 -0.091 0.000 0.202 76 Q C 1.834 177.778 176.000 -0.093 0.000 0.980 76 Q CA 2.445 57.945 55.803 -0.505 0.000 0.840 76 Q CB -0.706 27.605 28.738 -0.712 0.000 0.898 76 Q HN 0.148 nan 8.270 nan 0.000 0.424 77 D N -0.440 119.940 120.400 -0.035 0.000 2.178 77 D HA -0.138 4.447 4.640 -0.091 0.000 0.201 77 D C 1.503 177.854 176.300 0.084 0.000 0.980 77 D CA 0.635 54.644 54.000 0.015 0.000 0.842 77 D CB -0.221 40.599 40.800 0.033 0.000 0.948 77 D HN 0.176 nan 8.370 nan 0.000 0.472 78 F N 1.395 121.424 119.950 0.132 0.000 2.075 78 F HA -0.197 4.257 4.527 -0.121 0.000 0.297 78 F C 1.907 177.806 175.800 0.165 0.000 1.113 78 F CA 0.993 59.106 58.000 0.188 0.000 1.218 78 F CB -0.446 38.773 39.000 0.364 0.000 0.984 78 F HN -0.143 nan 8.300 nan 0.000 0.472 79 L N 0.958 122.128 121.223 -0.088 0.000 2.017 79 L HA -0.154 4.132 4.340 -0.091 0.000 0.208 79 L C 2.616 179.425 176.870 -0.100 0.000 1.073 79 L CA 1.588 56.336 54.840 -0.154 0.000 0.745 79 L CB -1.411 40.773 42.059 0.208 0.000 0.894 79 L HN 0.156 nan 8.230 nan 0.000 0.432 80 R N -0.497 119.970 120.500 -0.055 0.000 2.112 80 R HA -0.210 4.076 4.340 -0.091 0.000 0.242 80 R C 2.000 178.242 176.300 -0.097 0.000 1.137 80 R CA 1.723 57.786 56.100 -0.061 0.000 0.944 80 R CB -0.448 29.809 30.300 -0.071 0.000 0.857 80 R HN 0.468 nan 8.270 nan 0.000 0.435 81 N N 0.433 118.991 118.700 -0.235 0.000 2.188 81 N HA -0.159 4.526 4.740 -0.091 0.000 0.184 81 N C 1.468 176.803 175.510 -0.292 0.000 1.018 81 N CA 0.798 53.604 53.050 -0.406 0.000 0.858 81 N CB -0.609 37.250 38.487 -1.047 0.000 0.989 81 N HN 0.314 nan 8.380 nan 0.000 0.426 82 N N 1.525 120.045 118.700 -0.300 0.000 2.069 82 N HA -0.133 4.552 4.740 -0.091 0.000 0.191 82 N C 1.540 177.147 175.510 0.162 0.000 1.031 82 N CA 1.472 54.464 53.050 -0.096 0.000 0.852 82 N CB -0.015 38.217 38.487 -0.427 0.000 1.018 82 N HN 0.165 nan 8.380 nan 0.000 0.423 83 A N 1.377 124.283 122.820 0.143 0.000 1.858 83 A HA -0.136 4.130 4.320 -0.091 0.000 0.216 83 A C 2.263 180.062 177.584 0.358 0.000 1.190 83 A CA 1.556 53.799 52.037 0.344 0.000 0.617 83 A CB -0.473 18.754 19.000 0.378 0.000 0.827 83 A HN 0.402 nan 8.150 nan 0.000 0.443 84 K N -0.414 120.146 120.400 0.266 0.000 2.097 84 K HA -0.100 4.166 4.320 -0.091 0.000 0.205 84 K C 2.459 179.134 176.600 0.125 0.000 1.050 84 K CA 1.335 57.743 56.287 0.203 0.000 0.938 84 K CB -0.247 32.345 32.500 0.154 0.000 0.718 84 K HN 0.464 nan 8.250 nan 0.000 0.442 85 S N 0.762 116.556 115.700 0.156 0.000 2.356 85 S HA -0.170 4.246 4.470 -0.091 0.000 0.223 85 S C 1.803 176.634 174.600 0.385 0.000 1.032 85 S CA 0.952 59.276 58.200 0.207 0.000 1.005 85 S CB -0.312 62.971 63.200 0.138 0.000 0.867 85 S HN 0.325 nan 8.310 nan 0.000 0.449 86 F N 2.939 123.064 119.950 0.293 0.000 2.171 86 F HA 0.093 4.563 4.527 -0.095 0.000 0.300 86 F C 2.390 178.166 175.800 -0.039 0.000 1.090 86 F CA 1.615 59.701 58.000 0.144 0.000 1.293 86 F CB -0.826 38.186 39.000 0.020 0.000 1.013 86 F HN 0.224 nan 8.300 nan 0.000 0.486 87 R N 0.445 120.873 120.500 -0.120 0.000 2.115 87 R HA -0.180 4.105 4.340 -0.091 0.000 0.230 87 R C 2.292 178.425 176.300 -0.277 0.000 1.111 87 R CA 1.518 57.384 56.100 -0.390 0.000 0.976 87 R CB -0.702 29.278 30.300 -0.534 0.000 0.870 87 R HN 0.428 nan 8.270 nan 0.000 0.445 88 N N 0.262 118.889 118.700 -0.122 0.000 2.106 88 N HA -0.168 4.518 4.740 -0.091 0.000 0.188 88 N C 1.678 177.127 175.510 -0.102 0.000 1.029 88 N CA 1.361 54.354 53.050 -0.094 0.000 0.848 88 N CB -0.073 38.407 38.487 -0.011 0.000 1.007 88 N HN 0.298 nan 8.380 nan 0.000 0.423 89 A N 1.678 124.509 122.820 0.018 0.000 1.892 89 A HA -0.129 4.137 4.320 -0.091 0.000 0.218 89 A C 2.388 179.946 177.584 -0.044 0.000 1.188 89 A CA 1.196 53.281 52.037 0.081 0.000 0.631 89 A CB -0.803 18.363 19.000 0.275 0.000 0.822 89 A HN 0.362 nan 8.150 nan 0.000 0.447 90 L N -1.109 119.981 121.223 -0.221 0.000 2.156 90 L HA -0.050 4.236 4.340 -0.091 0.000 0.208 90 L C 2.137 178.916 176.870 -0.152 0.000 1.095 90 L CA 0.662 55.347 54.840 -0.259 0.000 0.770 90 L CB -0.330 41.434 42.059 -0.493 0.000 0.914 90 L HN 0.314 nan 8.230 nan 0.000 0.439 91 L N -0.451 120.659 121.223 -0.188 0.000 2.599 91 L HA -0.026 4.260 4.340 -0.091 0.000 0.230 91 L C 2.417 179.193 176.870 -0.156 0.000 1.141 91 L CA 0.438 55.180 54.840 -0.164 0.000 0.877 91 L CB -0.255 41.692 42.059 -0.186 0.000 1.009 91 L HN 0.317 nan 8.230 nan 0.000 0.447 92 S N -2.002 113.595 115.700 -0.172 0.000 2.561 92 S HA -0.028 4.387 4.470 -0.091 0.000 0.225 92 S C 0.332 174.718 174.600 -0.356 0.000 0.977 92 S CA 0.125 58.143 58.200 -0.304 0.000 0.926 92 S CB -0.207 62.661 63.200 -0.553 0.000 0.769 92 S HN 0.467 nan 8.310 nan 0.000 0.533 93 H N -0.286 118.744 119.070 -0.067 0.000 3.046 93 H HA 0.464 4.965 4.556 -0.093 0.000 0.361 93 H C -0.682 174.632 175.328 -0.024 0.000 1.235 93 H CA -0.889 55.147 56.048 -0.020 0.000 1.146 93 H CB 1.028 30.804 29.762 0.025 0.000 1.859 93 H HN -0.016 nan 8.280 nan 0.000 0.548 94 R N 1.525 122.086 120.500 0.102 0.000 2.538 94 R HA -0.065 4.221 4.340 -0.091 0.000 0.282 94 R C -0.535 175.800 176.300 0.057 0.000 1.009 94 R CA 0.741 56.871 56.100 0.050 0.000 1.063 94 R CB 0.009 30.333 30.300 0.039 0.000 0.945 94 R HN 0.849 nan 8.270 nan 0.000 0.414 95 D N 2.208 122.622 120.400 0.023 0.000 2.911 95 D HA -0.179 4.407 4.640 -0.091 0.000 0.227 95 D C 1.021 177.342 176.300 0.035 0.000 1.164 95 D CA 1.269 55.278 54.000 0.015 0.000 0.782 95 D CB -1.195 39.612 40.800 0.012 0.000 1.094 95 D HN 0.889 nan 8.370 nan 0.000 0.425 96 G N 0.404 109.236 108.800 0.054 0.000 2.418 96 G HA2 -0.080 3.826 3.960 -0.091 0.000 0.217 96 G HA3 -0.080 3.826 3.960 -0.091 0.000 0.217 96 G C 1.743 176.718 174.900 0.126 0.000 1.158 96 G CA 1.629 46.794 45.100 0.109 0.000 0.771 96 G HN 0.564 nan 8.290 nan 0.000 0.545 97 A N 0.922 123.749 122.820 0.012 0.000 1.877 97 A HA -0.009 4.257 4.320 -0.091 0.000 0.216 97 A C 2.287 179.899 177.584 0.046 0.000 1.186 97 A CA 1.926 53.951 52.037 -0.019 0.000 0.620 97 A CB -0.383 18.553 19.000 -0.106 0.000 0.822 97 A HN 0.365 nan 8.150 nan 0.000 0.443 98 K N -0.406 120.008 120.400 0.023 0.000 2.211 98 K HA -0.076 4.189 4.320 -0.091 0.000 0.204 98 K C 1.799 178.418 176.600 0.032 0.000 1.047 98 K CA 1.282 57.582 56.287 0.023 0.000 0.935 98 K CB -0.325 32.178 32.500 0.004 0.000 0.728 98 K HN 0.329 nan 8.250 nan 0.000 0.452 99 V N 0.884 120.823 119.914 0.041 0.000 2.358 99 V HA -0.222 3.844 4.120 -0.091 0.000 0.246 99 V C 2.026 178.093 176.094 -0.044 0.000 1.047 99 V CA 1.578 63.871 62.300 -0.013 0.000 1.035 99 V CB -0.495 31.301 31.823 -0.044 0.000 0.658 99 V HN 0.392 nan 8.190 nan 0.000 0.452 100 H N -0.838 118.243 119.070 0.017 0.000 2.495 100 H HA 0.122 4.624 4.556 -0.090 0.000 0.287 100 H C 1.049 176.404 175.328 0.046 0.000 1.033 100 H CA 0.125 56.203 56.048 0.050 0.000 1.307 100 H CB 0.008 29.833 29.762 0.105 0.000 1.401 100 H HN 0.288 nan 8.280 nan 0.000 0.555 101 L N 0.597 121.895 121.223 0.125 0.000 2.578 101 L HA -0.096 4.190 4.340 -0.091 0.000 0.279 101 L C 1.494 178.398 176.870 0.056 0.000 1.227 101 L CA 1.018 55.907 54.840 0.082 0.000 0.900 101 L CB 0.397 42.488 42.059 0.054 0.000 1.144 101 L HN 0.481 nan 8.230 nan 0.000 0.496 102 G N 1.831 110.667 108.800 0.059 0.000 2.199 102 G HA2 -0.280 3.626 3.960 -0.091 0.000 0.254 102 G HA3 -0.280 3.626 3.960 -0.091 0.000 0.254 102 G C 0.493 175.414 174.900 0.036 0.000 0.982 102 G CA 0.208 45.334 45.100 0.043 0.000 0.632 102 G HN 0.571 nan 8.290 nan 0.000 0.529 103 T N 1.009 115.587 114.554 0.040 0.000 2.849 103 T HA 0.256 4.551 4.350 -0.091 0.000 0.289 103 T C 0.679 175.399 174.700 0.033 0.000 1.010 103 T CA 1.010 63.127 62.100 0.028 0.000 1.161 103 T CB 0.544 69.445 68.868 0.055 0.000 0.989 103 T HN 0.675 nan 8.240 nan 0.000 0.523 104 R N 4.642 125.158 120.500 0.027 0.000 2.265 104 R HA 0.393 4.679 4.340 -0.091 0.000 0.328 104 R C -2.624 173.707 176.300 0.052 0.000 0.969 104 R CA -1.833 54.293 56.100 0.043 0.000 0.832 104 R CB 0.508 30.833 30.300 0.042 0.000 1.139 104 R HN 0.312 nan 8.270 nan 0.000 0.457 105 P HA -0.062 nan 4.420 nan 0.000 0.264 105 P C -0.452 176.914 177.300 0.110 0.000 1.183 105 P CA 0.140 63.301 63.100 0.101 0.000 0.763 105 P CB 0.895 32.691 31.700 0.159 0.000 0.807 106 T N 0.349 114.901 114.554 -0.004 0.000 2.828 106 T HA 0.026 4.322 4.350 -0.091 0.000 0.290 106 T C 1.315 175.766 174.700 -0.415 0.000 1.019 106 T CA -0.397 61.623 62.100 -0.133 0.000 1.031 106 T CB 0.456 69.247 68.868 -0.129 0.000 1.001 106 T HN 0.529 nan 8.240 nan 0.000 0.531 107 E N 1.545 121.317 120.200 -0.713 0.000 2.171 107 E HA -0.206 4.089 4.350 -0.091 0.000 0.197 107 E C 1.977 178.143 176.600 -0.723 0.000 0.997 107 E CA 1.347 56.954 56.400 -1.323 0.000 0.810 107 E CB -0.052 29.229 29.700 -0.698 0.000 0.738 107 E HN 0.682 nan 8.360 nan 0.000 0.467 108 K N 0.214 120.392 120.400 -0.370 0.000 2.034 108 K HA -0.246 4.020 4.320 -0.091 0.000 0.214 108 K C 2.110 178.625 176.600 -0.141 0.000 1.051 108 K CA 2.070 58.234 56.287 -0.204 0.000 0.931 108 K CB -0.027 32.382 32.500 -0.151 0.000 0.715 108 K HN 0.218 nan 8.250 nan 0.000 0.446 109 Q N -0.938 118.799 119.800 -0.104 0.000 2.436 109 Q HA -0.114 4.172 4.340 -0.091 0.000 0.209 109 Q C 1.592 177.672 176.000 0.133 0.000 0.965 109 Q CA 0.446 56.249 55.803 -0.001 0.000 0.910 109 Q CB 0.042 28.798 28.738 0.030 0.000 0.980 109 Q HN 0.350 nan 8.270 nan 0.000 0.491 110 Y N 1.317 121.600 120.300 -0.029 0.000 2.193 110 Y HA -0.277 4.217 4.550 -0.093 0.000 0.285 110 Y C 2.163 178.057 175.900 -0.010 0.000 1.166 110 Y CA 1.288 59.378 58.100 -0.016 0.000 1.181 110 Y CB -0.562 37.889 38.460 -0.015 0.000 0.976 110 Y HN 0.286 nan 8.280 nan 0.000 0.520 111 E N -0.434 119.852 120.200 0.143 0.000 2.047 111 E HA -0.165 4.130 4.350 -0.091 0.000 0.191 111 E C 1.915 178.554 176.600 0.065 0.000 0.987 111 E CA 1.916 58.363 56.400 0.077 0.000 0.799 111 E CB 0.074 29.797 29.700 0.039 0.000 0.752 111 E HN 0.437 nan 8.360 nan 0.000 0.449 112 T N 1.799 116.388 114.554 0.058 0.000 2.665 112 T HA -0.208 4.087 4.350 -0.091 0.000 0.268 112 T C 1.951 176.719 174.700 0.114 0.000 1.035 112 T CA 1.499 63.653 62.100 0.089 0.000 1.151 112 T CB -0.366 68.546 68.868 0.072 0.000 0.862 112 T HN 0.156 nan 8.240 nan 0.000 0.438 113 L N 0.508 121.791 121.223 0.101 0.000 2.017 113 L HA -0.116 4.170 4.340 -0.091 0.000 0.208 113 L C 2.882 179.788 176.870 0.061 0.000 1.073 113 L CA 1.493 56.384 54.840 0.085 0.000 0.745 113 L CB -0.595 41.497 42.059 0.055 0.000 0.894 113 L HN 0.211 nan 8.230 nan 0.000 0.432 114 E N 0.661 120.888 120.200 0.044 0.000 2.118 114 E HA -0.207 4.088 4.350 -0.091 0.000 0.195 114 E C 1.946 178.572 176.600 0.044 0.000 0.992 114 E CA 1.396 57.812 56.400 0.028 0.000 0.804 114 E CB -0.036 29.678 29.700 0.024 0.000 0.741 114 E HN 0.397 nan 8.360 nan 0.000 0.458 115 N N 0.278 119.010 118.700 0.052 0.000 2.166 115 N HA -0.160 4.526 4.740 -0.091 0.000 0.186 115 N C 1.753 177.299 175.510 0.059 0.000 1.019 115 N CA 1.143 54.218 53.050 0.040 0.000 0.856 115 N CB -0.295 38.200 38.487 0.013 0.000 0.993 115 N HN 0.377 nan 8.380 nan 0.000 0.426 116 Q N 0.597 120.453 119.800 0.093 0.000 2.050 116 Q HA -0.022 4.263 4.340 -0.091 0.000 0.202 116 Q C 2.277 178.372 176.000 0.158 0.000 0.980 116 Q CA 0.981 56.882 55.803 0.162 0.000 0.840 116 Q CB -0.142 28.752 28.738 0.261 0.000 0.898 116 Q HN 0.347 nan 8.270 nan 0.000 0.424 117 L N 0.017 121.291 121.223 0.086 0.000 2.005 117 L HA -0.159 4.127 4.340 -0.091 0.000 0.207 117 L C 2.579 179.467 176.870 0.030 0.000 1.072 117 L CA 0.919 55.777 54.840 0.031 0.000 0.744 117 L CB -0.694 41.363 42.059 -0.005 0.000 0.895 117 L HN 0.216 nan 8.230 nan 0.000 0.433 118 A N 0.063 122.912 122.820 0.048 0.000 1.917 118 A HA -0.304 3.961 4.320 -0.091 0.000 0.219 118 A C 2.189 179.823 177.584 0.082 0.000 1.182 118 A CA 1.977 54.043 52.037 0.048 0.000 0.633 118 A CB -0.932 18.099 19.000 0.052 0.000 0.819 118 A HN 0.428 nan 8.150 nan 0.000 0.448 119 F N 0.596 120.518 119.950 -0.046 0.000 2.075 119 F HA -0.127 4.362 4.527 -0.062 0.000 0.297 119 F C 1.901 177.693 175.800 -0.013 0.000 1.113 119 F CA 1.782 59.750 58.000 -0.053 0.000 1.218 119 F CB -0.491 38.425 39.000 -0.140 0.000 0.984 119 F HN 0.143 nan 8.300 nan 0.000 0.472 120 L N -0.097 121.011 121.223 -0.191 0.000 2.109 120 L HA -0.168 4.118 4.340 -0.091 0.000 0.207 120 L C 2.565 179.359 176.870 -0.126 0.000 1.086 120 L CA 1.651 56.336 54.840 -0.259 0.000 0.760 120 L CB -1.382 40.590 42.059 -0.146 0.000 0.910 120 L HN 0.311 nan 8.230 nan 0.000 0.437 121 T N -3.364 111.143 114.554 -0.079 0.000 2.788 121 T HA -0.262 4.033 4.350 -0.091 0.000 0.268 121 T C 1.808 176.442 174.700 -0.110 0.000 1.044 121 T CA 1.126 63.188 62.100 -0.064 0.000 1.139 121 T CB -0.303 68.536 68.868 -0.048 0.000 0.867 121 T HN 0.148 nan 8.240 nan 0.000 0.454 122 Q N 0.717 120.446 119.800 -0.118 0.000 2.234 122 Q HA -0.061 4.225 4.340 -0.091 0.000 0.206 122 Q C 2.444 178.334 176.000 -0.184 0.000 0.980 122 Q CA 1.274 57.008 55.803 -0.115 0.000 0.869 122 Q CB -0.282 28.423 28.738 -0.055 0.000 0.912 122 Q HN 0.551 nan 8.270 nan 0.000 0.436 123 Q N -2.010 117.605 119.800 -0.307 0.000 2.435 123 Q HA 0.119 4.404 4.340 -0.091 0.000 0.207 123 Q C 1.107 176.843 176.000 -0.440 0.000 0.956 123 Q CA 1.077 56.643 55.803 -0.395 0.000 0.917 123 Q CB 0.820 29.159 28.738 -0.665 0.000 0.997 123 Q HN 0.491 nan 8.270 nan 0.000 0.497 124 G N -0.297 108.280 108.800 -0.372 0.000 2.296 124 G HA2 -0.194 3.712 3.960 -0.091 0.000 0.188 124 G HA3 -0.194 3.712 3.960 -0.091 0.000 0.188 124 G C -0.082 174.607 174.900 -0.352 0.000 1.000 124 G CA -0.648 44.242 45.100 -0.351 0.000 0.672 124 G HN 0.249 nan 8.290 nan 0.000 0.483 125 F N 3.233 123.010 119.950 -0.288 0.000 2.529 125 F HA 0.425 4.896 4.527 -0.094 0.000 0.365 125 F C 1.689 177.372 175.800 -0.195 0.000 1.102 125 F CA 0.386 58.229 58.000 -0.261 0.000 1.271 125 F CB 0.926 39.721 39.000 -0.341 0.000 1.120 125 F HN 0.252 nan 8.300 nan 0.000 0.579 126 S N 4.664 120.400 115.700 0.060 0.000 2.584 126 S HA 0.023 4.439 4.470 -0.091 0.000 0.270 126 S C 1.182 175.746 174.600 -0.060 0.000 1.346 126 S CA -1.013 57.176 58.200 -0.020 0.000 1.018 126 S CB 0.937 64.116 63.200 -0.035 0.000 0.899 126 S HN 0.777 nan 8.310 nan 0.000 0.542 127 L N 1.012 122.183 121.223 -0.087 0.000 2.043 127 L HA -0.177 4.108 4.340 -0.091 0.000 0.212 127 L C 2.478 179.225 176.870 -0.205 0.000 1.075 127 L CA 2.630 57.397 54.840 -0.122 0.000 0.752 127 L CB -1.385 40.613 42.059 -0.101 0.000 0.891 127 L HN 1.106 nan 8.230 nan 0.000 0.432 128 E N -0.125 119.928 120.200 -0.245 0.000 2.049 128 E HA -0.274 4.022 4.350 -0.091 0.000 0.198 128 E C 1.776 177.996 176.600 -0.634 0.000 1.007 128 E CA 1.722 57.845 56.400 -0.461 0.000 0.809 128 E CB -0.003 29.476 29.700 -0.369 0.000 0.749 128 E HN 0.575 nan 8.360 nan 0.000 0.450 129 N N 0.224 118.721 118.700 -0.338 0.000 2.309 129 N HA -0.105 4.580 4.740 -0.091 0.000 0.182 129 N C 1.621 176.871 175.510 -0.433 0.000 1.018 129 N CA 0.977 53.885 53.050 -0.237 0.000 0.876 129 N CB -0.242 38.256 38.487 0.018 0.000 0.972 129 N HN 0.225 nan 8.380 nan 0.000 0.434 130 A N 1.699 124.272 122.820 -0.411 0.000 1.877 130 A HA -0.081 4.184 4.320 -0.091 0.000 0.216 130 A C 2.387 179.763 177.584 -0.346 0.000 1.186 130 A CA 0.866 52.620 52.037 -0.471 0.000 0.620 130 A CB -0.846 17.999 19.000 -0.260 0.000 0.822 130 A HN 0.195 nan 8.150 nan 0.000 0.443 131 L N -1.589 119.472 121.223 -0.269 0.000 2.013 131 L HA -0.246 4.040 4.340 -0.091 0.000 0.212 131 L C 2.676 179.528 176.870 -0.029 0.000 1.073 131 L CA 1.647 56.389 54.840 -0.164 0.000 0.753 131 L CB -0.545 41.383 42.059 -0.218 0.000 0.890 131 L HN 0.487 nan 8.230 nan 0.000 0.432 132 Y N -0.433 119.783 120.300 -0.141 0.000 2.165 132 Y HA -0.231 4.264 4.550 -0.092 0.000 0.286 132 Y C 2.574 178.380 175.900 -0.158 0.000 1.155 132 Y CA 0.784 58.822 58.100 -0.103 0.000 1.164 132 Y CB -1.223 37.191 38.460 -0.077 0.000 0.978 132 Y HN 0.191 nan 8.280 nan 0.000 0.513 133 A N -0.249 122.404 122.820 -0.280 0.000 1.897 133 A HA -0.089 4.177 4.320 -0.091 0.000 0.215 133 A C 2.390 179.763 177.584 -0.350 0.000 1.181 133 A CA 1.227 52.777 52.037 -0.812 0.000 0.620 133 A CB -1.038 16.987 19.000 -1.625 0.000 0.821 133 A HN 0.410 nan 8.150 nan 0.000 0.443 134 L N -0.487 120.618 121.223 -0.196 0.000 2.056 134 L HA -0.154 4.131 4.340 -0.091 0.000 0.207 134 L C 2.967 179.895 176.870 0.097 0.000 1.078 134 L CA 1.564 56.397 54.840 -0.011 0.000 0.749 134 L CB -0.388 41.677 42.059 0.011 0.000 0.901 134 L HN 0.524 nan 8.230 nan 0.000 0.433 135 S N -0.178 115.604 115.700 0.137 0.000 2.382 135 S HA -0.194 4.221 4.470 -0.091 0.000 0.228 135 S C 2.125 176.968 174.600 0.405 0.000 1.027 135 S CA 1.221 59.594 58.200 0.288 0.000 0.991 135 S CB -0.115 63.268 63.200 0.305 0.000 0.823 135 S HN 0.404 nan 8.310 nan 0.000 0.469 136 A N 0.941 123.936 122.820 0.293 0.000 1.877 136 A HA 0.025 4.291 4.320 -0.091 0.000 0.216 136 A C 2.392 180.208 177.584 0.388 0.000 1.186 136 A CA 1.799 54.032 52.037 0.327 0.000 0.620 136 A CB -1.148 18.061 19.000 0.348 0.000 0.822 136 A HN 0.480 nan 8.150 nan 0.000 0.443 137 V N 0.011 120.154 119.914 0.383 0.000 2.343 137 V HA -0.183 3.882 4.120 -0.091 0.000 0.247 137 V C 2.790 179.133 176.094 0.414 0.000 1.051 137 V CA 1.964 64.504 62.300 0.401 0.000 1.036 137 V CB -1.479 30.546 31.823 0.335 0.000 0.654 137 V HN 0.620 nan 8.190 nan 0.000 0.451 138 G N -1.058 107.930 108.800 0.314 0.000 2.421 138 G HA2 -0.257 3.649 3.960 -0.091 0.000 0.216 138 G HA3 -0.257 3.649 3.960 -0.091 0.000 0.216 138 G C 1.345 176.384 174.900 0.231 0.000 1.171 138 G CA 1.038 46.296 45.100 0.264 0.000 0.775 138 G HN 0.616 nan 8.290 nan 0.000 0.543 139 H N -1.205 118.019 119.070 0.256 0.000 2.428 139 H HA 0.059 4.562 4.556 -0.090 0.000 0.296 139 H C 1.970 177.430 175.328 0.220 0.000 1.062 139 H CA 1.230 57.402 56.048 0.207 0.000 1.350 139 H CB -0.148 29.717 29.762 0.170 0.000 1.403 139 H HN 0.386 nan 8.280 nan 0.000 0.533 140 F N 1.030 121.136 119.950 0.259 0.000 2.146 140 F HA -0.166 4.305 4.527 -0.094 0.000 0.298 140 F C 2.029 177.961 175.800 0.221 0.000 1.096 140 F CA 1.457 59.581 58.000 0.206 0.000 1.275 140 F CB -0.506 38.601 39.000 0.179 0.000 1.008 140 F HN -0.038 nan 8.300 nan 0.000 0.480 141 T N 1.434 116.057 114.554 0.116 0.000 2.737 141 T HA -0.165 4.130 4.350 -0.091 0.000 0.265 141 T C 1.893 176.435 174.700 -0.264 0.000 1.038 141 T CA 1.511 63.586 62.100 -0.042 0.000 1.144 141 T CB -0.670 68.301 68.868 0.171 0.000 0.866 141 T HN 0.265 nan 8.240 nan 0.000 0.434 142 L N 1.441 122.569 121.223 -0.158 0.000 2.017 142 L HA 0.099 4.385 4.340 -0.091 0.000 0.208 142 L C 2.618 179.404 176.870 -0.140 0.000 1.073 142 L CA 1.920 56.639 54.840 -0.201 0.000 0.745 142 L CB -1.065 40.962 42.059 -0.053 0.000 0.894 142 L HN 0.320 nan 8.230 nan 0.000 0.432 143 G N -1.934 106.830 108.800 -0.060 0.000 2.432 143 G HA2 -0.226 3.679 3.960 -0.091 0.000 0.219 143 G HA3 -0.226 3.679 3.960 -0.091 0.000 0.219 143 G C 1.574 176.402 174.900 -0.119 0.000 1.135 143 G CA 0.885 45.961 45.100 -0.040 0.000 0.767 143 G HN 0.476 nan 8.290 nan 0.000 0.550 144 S N -0.105 115.449 115.700 -0.243 0.000 2.368 144 S HA -0.075 4.341 4.470 -0.091 0.000 0.224 144 S C 2.465 176.914 174.600 -0.251 0.000 1.029 144 S CA 1.128 59.156 58.200 -0.287 0.000 0.988 144 S CB -0.124 62.807 63.200 -0.448 0.000 0.838 144 S HN 0.197 nan 8.310 nan 0.000 0.462 145 V N 1.944 121.682 119.914 -0.294 0.000 2.488 145 V HA -0.024 4.041 4.120 -0.091 0.000 0.246 145 V C 2.133 178.126 176.094 -0.169 0.000 1.046 145 V CA 1.066 63.208 62.300 -0.263 0.000 1.053 145 V CB -0.723 30.901 31.823 -0.332 0.000 0.679 145 V HN 0.374 nan 8.190 nan 0.000 0.458 146 L N -0.359 120.780 121.223 -0.141 0.000 2.012 146 L HA -0.178 4.107 4.340 -0.091 0.000 0.210 146 L C 2.802 179.630 176.870 -0.071 0.000 1.073 146 L CA 1.558 56.345 54.840 -0.089 0.000 0.748 146 L CB -0.544 41.478 42.059 -0.062 0.000 0.891 146 L HN 0.322 nan 8.230 nan 0.000 0.431 147 E N 0.038 120.207 120.200 -0.053 0.000 2.047 147 E HA -0.207 4.088 4.350 -0.091 0.000 0.191 147 E C 1.823 178.465 176.600 0.070 0.000 0.987 147 E CA 1.281 57.691 56.400 0.016 0.000 0.799 147 E CB -0.203 29.537 29.700 0.067 0.000 0.752 147 E HN 0.452 nan 8.360 nan 0.000 0.449 148 D N 0.775 121.165 120.400 -0.017 0.000 2.116 148 D HA -0.183 4.403 4.640 -0.091 0.000 0.193 148 D C 2.006 178.292 176.300 -0.025 0.000 0.998 148 D CA 1.197 55.173 54.000 -0.040 0.000 0.836 148 D CB -0.286 40.444 40.800 -0.116 0.000 0.951 148 D HN 0.251 nan 8.370 nan 0.000 0.449 149 Q N -0.478 119.289 119.800 -0.055 0.000 2.230 149 Q HA -0.117 4.168 4.340 -0.091 0.000 0.202 149 Q C 1.796 177.771 176.000 -0.042 0.000 0.963 149 Q CA 0.836 56.607 55.803 -0.052 0.000 0.866 149 Q CB 0.153 28.853 28.738 -0.063 0.000 0.931 149 Q HN 0.164 nan 8.270 nan 0.000 0.452 150 E N -0.143 120.022 120.200 -0.058 0.000 2.086 150 E HA -0.116 4.180 4.350 -0.091 0.000 0.190 150 E C 1.658 178.194 176.600 -0.106 0.000 0.975 150 E CA 0.956 57.296 56.400 -0.100 0.000 0.813 150 E CB 0.052 29.654 29.700 -0.162 0.000 0.768 150 E HN 0.338 nan 8.360 nan 0.000 0.457 151 H N 0.115 119.153 119.070 -0.054 0.000 2.422 151 H HA -0.060 4.442 4.556 -0.091 0.000 0.298 151 H C 1.640 176.941 175.328 -0.045 0.000 1.098 151 H CA 1.509 57.526 56.048 -0.051 0.000 1.315 151 H CB 0.217 29.937 29.762 -0.069 0.000 1.382 151 H HN 0.310 nan 8.280 nan 0.000 0.523 152 Q N 0.443 120.279 119.800 0.060 0.000 2.435 152 Q HA -0.048 4.237 4.340 -0.091 0.000 0.207 152 Q C 2.375 178.376 176.000 0.002 0.000 0.956 152 Q CA 0.563 56.378 55.803 0.019 0.000 0.917 152 Q CB 0.418 29.154 28.738 -0.005 0.000 0.997 152 Q HN 0.371 nan 8.270 nan 0.000 0.497 153 V N -3.390 116.519 119.914 -0.009 0.000 2.575 153 V HA 0.155 4.221 4.120 -0.091 0.000 0.242 153 V C 1.904 177.992 176.094 -0.010 0.000 1.045 153 V CA 1.220 63.512 62.300 -0.013 0.000 1.065 153 V CB -0.460 31.350 31.823 -0.022 0.000 0.717 153 V HN 0.178 nan 8.190 nan 0.000 0.467 154 A N 1.912 124.723 122.820 -0.016 0.000 2.070 154 A HA -0.151 4.115 4.320 -0.091 0.000 0.220 154 A C 2.233 179.827 177.584 0.017 0.000 1.159 154 A CA 1.874 53.905 52.037 -0.010 0.000 0.656 154 A CB -0.662 18.317 19.000 -0.036 0.000 0.800 154 A HN 0.852 nan 8.150 nan 0.000 0.453 155 K N -0.703 119.715 120.400 0.031 0.000 2.439 155 K HA -0.045 4.221 4.320 -0.091 0.000 0.197 155 K C 1.179 177.789 176.600 0.017 0.000 1.041 155 K CA 1.508 57.813 56.287 0.031 0.000 0.970 155 K CB -0.021 32.498 32.500 0.032 0.000 0.773 155 K HN 0.273 nan 8.250 nan 0.000 0.479 156 E N 1.412 121.618 120.200 0.010 0.000 2.340 156 E HA 0.006 4.301 4.350 -0.091 0.000 0.194 156 E C 0.445 177.048 176.600 0.005 0.000 0.996 156 E CA 0.609 57.012 56.400 0.006 0.000 0.869 156 E CB 0.468 30.169 29.700 0.002 0.000 0.835 156 E HN 0.414 nan 8.360 nan 0.000 0.493 157 E N 0.839 121.041 120.200 0.004 0.000 2.394 157 E HA 0.128 4.424 4.350 -0.091 0.000 0.191 157 E C -0.029 176.574 176.600 0.005 0.000 1.044 157 E CA -0.130 56.271 56.400 0.002 0.000 0.939 157 E CB 0.236 29.934 29.700 -0.003 0.000 1.089 157 E HN 0.086 nan 8.360 nan 0.000 0.456 158 R N -0.076 120.429 120.500 0.008 0.000 2.733 158 R HA 0.233 4.518 4.340 -0.091 0.000 0.272 158 R C -0.734 175.573 176.300 0.012 0.000 1.029 158 R CA -0.966 55.140 56.100 0.010 0.000 0.888 158 R CB 0.857 31.165 30.300 0.013 0.000 1.251 158 R HN -0.198 nan 8.270 nan 0.000 0.464 159 E N 1.082 121.289 120.200 0.011 0.000 2.478 159 E HA -0.006 4.290 4.350 -0.091 0.000 0.262 159 E C -0.241 176.367 176.600 0.014 0.000 1.243 159 E CA -0.054 56.353 56.400 0.011 0.000 1.039 159 E CB 0.236 29.942 29.700 0.010 0.000 0.983 159 E HN 0.541 nan 8.360 nan 0.000 0.479 160 T N 0.096 114.658 114.554 0.012 0.000 2.847 160 T HA 0.220 4.516 4.350 -0.091 0.000 0.279 160 T C -2.169 172.540 174.700 0.016 0.000 0.984 160 T CA -1.458 60.650 62.100 0.014 0.000 0.988 160 T CB -0.020 68.855 68.868 0.011 0.000 1.040 160 T HN 0.214 nan 8.240 nan 0.000 0.528 161 P HA -0.039 nan 4.420 nan 0.000 0.252 161 P C -0.413 176.896 177.300 0.015 0.000 1.126 161 P CA 0.607 63.718 63.100 0.018 0.000 0.777 161 P CB -0.137 31.574 31.700 0.018 0.000 0.711 162 T N 1.647 116.210 114.554 0.016 0.000 3.783 162 T HA 0.082 4.378 4.350 -0.091 0.000 0.262 162 T C 1.343 176.051 174.700 0.012 0.000 1.381 162 T CA 0.077 62.184 62.100 0.013 0.000 1.155 162 T CB -0.856 68.019 68.868 0.013 0.000 1.256 162 T HN 0.345 nan 8.240 nan 0.000 0.807 163 T N 1.431 115.992 114.554 0.012 0.000 3.098 163 T HA -0.046 4.250 4.350 -0.091 0.000 0.266 163 T C 0.806 175.509 174.700 0.005 0.000 1.145 163 T CA 1.642 63.748 62.100 0.010 0.000 1.092 163 T CB -0.172 68.701 68.868 0.009 0.000 0.908 163 T HN 0.699 nan 8.240 nan 0.000 0.526 164 D N -0.552 119.851 120.400 0.005 0.000 2.423 164 D HA 0.172 4.757 4.640 -0.091 0.000 0.208 164 D C 1.901 178.202 176.300 0.002 0.000 1.068 164 D CA 0.137 54.139 54.000 0.002 0.000 0.860 164 D CB -0.136 40.665 40.800 0.002 0.000 0.992 164 D HN 0.262 nan 8.370 nan 0.000 0.504 165 S N -0.076 115.626 115.700 0.004 0.000 2.453 165 S HA 0.007 4.423 4.470 -0.091 0.000 0.231 165 S C 0.852 175.454 174.600 0.003 0.000 1.005 165 S CA 0.199 58.402 58.200 0.004 0.000 0.949 165 S CB -0.241 62.964 63.200 0.007 0.000 0.774 165 S HN 0.097 nan 8.310 nan 0.000 0.510 166 M N 2.716 122.318 119.600 0.003 0.000 2.217 166 M HA 0.284 4.709 4.480 -0.091 0.000 0.354 166 M C -2.224 174.074 176.300 -0.003 0.000 1.225 166 M CA -1.586 53.716 55.300 0.002 0.000 1.137 166 M CB 0.116 32.718 32.600 0.003 0.000 1.576 166 M HN 0.038 nan 8.290 nan 0.000 0.461 167 P HA 0.190 nan 4.420 nan 0.000 0.272 167 P C -2.135 175.157 177.300 -0.012 0.000 1.240 167 P CA -1.015 62.081 63.100 -0.007 0.000 0.791 167 P CB -0.331 31.366 31.700 -0.005 0.000 0.978 168 P HA -0.166 nan 4.420 nan 0.000 0.214 168 P C 1.480 178.762 177.300 -0.029 0.000 1.169 168 P CA 1.620 64.708 63.100 -0.021 0.000 0.908 168 P CB -0.236 31.452 31.700 -0.019 0.000 0.791 169 L N -2.049 119.156 121.223 -0.030 0.000 2.141 169 L HA -0.125 4.160 4.340 -0.091 0.000 0.209 169 L C 2.433 179.272 176.870 -0.051 0.000 1.094 169 L CA 0.733 55.548 54.840 -0.041 0.000 0.763 169 L CB -0.890 41.147 42.059 -0.035 0.000 0.908 169 L HN 0.004 nan 8.230 nan 0.000 0.437 170 L N 0.198 121.400 121.223 -0.035 0.000 2.056 170 L HA -0.165 4.121 4.340 -0.091 0.000 0.207 170 L C 2.718 179.564 176.870 -0.040 0.000 1.078 170 L CA 1.633 56.454 54.840 -0.032 0.000 0.749 170 L CB -0.672 41.382 42.059 -0.008 0.000 0.901 170 L HN 0.113 nan 8.230 nan 0.000 0.433 171 R N -0.841 119.640 120.500 -0.032 0.000 2.073 171 R HA -0.193 4.092 4.340 -0.091 0.000 0.234 171 R C 2.265 178.534 176.300 -0.052 0.000 1.134 171 R CA 1.972 58.055 56.100 -0.030 0.000 0.952 171 R CB -0.248 30.038 30.300 -0.022 0.000 0.850 171 R HN 0.557 nan 8.270 nan 0.000 0.433 172 Q N -0.425 119.336 119.800 -0.065 0.000 2.135 172 Q HA -0.170 4.116 4.340 -0.091 0.000 0.204 172 Q C 2.113 178.028 176.000 -0.142 0.000 0.981 172 Q CA 1.658 57.409 55.803 -0.086 0.000 0.856 172 Q CB -0.132 28.558 28.738 -0.079 0.000 0.902 172 Q HN 0.438 nan 8.270 nan 0.000 0.425 173 A N 0.830 123.544 122.820 -0.177 0.000 1.858 173 A HA -0.200 4.065 4.320 -0.091 0.000 0.216 173 A C 1.997 179.332 177.584 -0.414 0.000 1.190 173 A CA 1.315 53.145 52.037 -0.346 0.000 0.617 173 A CB -0.566 18.260 19.000 -0.289 0.000 0.827 173 A HN 0.244 nan 8.150 nan 0.000 0.443 174 I N 0.300 120.774 120.570 -0.160 0.000 2.163 174 I HA -0.249 3.867 4.170 -0.091 0.000 0.243 174 I C 2.386 178.505 176.117 0.003 0.000 1.085 174 I CA 1.774 63.074 61.300 -0.000 0.000 1.347 174 I CB -0.604 37.426 38.000 0.051 0.000 1.044 174 I HN 0.443 nan 8.210 nan 0.000 0.408 175 E N -0.100 120.079 120.200 -0.034 0.000 2.097 175 E HA -0.256 4.039 4.350 -0.091 0.000 0.196 175 E C 2.363 178.976 176.600 0.021 0.000 1.000 175 E CA 1.141 57.537 56.400 -0.007 0.000 0.804 175 E CB -0.290 29.388 29.700 -0.036 0.000 0.740 175 E HN 0.425 nan 8.360 nan 0.000 0.454 176 L N 0.164 121.351 121.223 -0.059 0.000 1.990 176 L HA -0.242 4.044 4.340 -0.091 0.000 0.213 176 L C 2.346 179.270 176.870 0.089 0.000 1.072 176 L CA 1.460 56.289 54.840 -0.017 0.000 0.755 176 L CB -0.327 41.606 42.059 -0.210 0.000 0.889 176 L HN 0.151 nan 8.230 nan 0.000 0.432 177 F N 1.111 121.079 119.950 0.030 0.000 2.046 177 F HA -0.286 4.186 4.527 -0.091 0.000 0.297 177 F C 2.539 178.342 175.800 0.005 0.000 1.123 177 F CA 1.697 59.698 58.000 0.002 0.000 1.199 177 F CB -1.093 37.895 39.000 -0.021 0.000 0.972 177 F HN 0.402 nan 8.300 nan 0.000 0.474 178 D N -1.476 119.061 120.400 0.228 0.000 2.363 178 D HA -0.162 4.424 4.640 -0.091 0.000 0.226 178 D C 1.827 178.212 176.300 0.142 0.000 1.020 178 D CA 0.602 54.681 54.000 0.133 0.000 0.892 178 D CB -1.078 39.780 40.800 0.097 0.000 0.900 178 D HN 0.529 nan 8.370 nan 0.000 0.531 179 H N 0.939 120.042 119.070 0.055 0.000 2.384 179 H HA -0.028 4.474 4.556 -0.090 0.000 0.300 179 H C 1.697 177.049 175.328 0.041 0.000 1.057 179 H CA 1.390 57.458 56.048 0.032 0.000 1.370 179 H CB 0.496 30.266 29.762 0.014 0.000 1.417 179 H HN 0.307 nan 8.280 nan 0.000 0.527 180 Q N 0.169 119.897 119.800 -0.119 0.000 2.214 180 Q HA 0.262 4.547 4.340 -0.091 0.000 0.229 180 Q C 0.894 176.872 176.000 -0.037 0.000 0.835 180 Q CA 0.297 55.988 55.803 -0.187 0.000 0.953 180 Q CB 1.222 29.850 28.738 -0.183 0.000 1.131 180 Q HN 0.459 nan 8.270 nan 0.000 0.501 181 G N 1.487 110.301 108.800 0.023 0.000 2.601 181 G HA2 -0.358 3.548 3.960 -0.091 0.000 0.261 181 G HA3 -0.358 3.548 3.960 -0.091 0.000 0.261 181 G C 0.581 175.479 174.900 -0.004 0.000 1.289 181 G CA 0.400 45.499 45.100 -0.003 0.000 0.920 181 G HN 0.743 nan 8.290 nan 0.000 0.571 182 A N -1.292 121.498 122.820 -0.051 0.000 2.195 182 A HA 0.397 4.663 4.320 -0.091 0.000 0.210 182 A C 1.951 179.550 177.584 0.026 0.000 1.165 182 A CA 1.652 53.651 52.037 -0.063 0.000 0.806 182 A CB -0.126 18.799 19.000 -0.125 0.000 0.847 182 A HN 0.713 nan 8.150 nan 0.000 0.482 183 E N 0.238 120.459 120.200 0.036 0.000 2.047 183 E HA -0.119 4.176 4.350 -0.091 0.000 0.191 183 E C -0.777 175.924 176.600 0.169 0.000 0.987 183 E CA 1.220 57.679 56.400 0.099 0.000 0.799 183 E CB -0.527 29.206 29.700 0.053 0.000 0.752 183 E HN 0.392 nan 8.360 nan 0.000 0.449 184 P HA -0.134 nan 4.420 nan 0.000 0.218 184 P C 0.908 178.308 177.300 0.167 0.000 1.148 184 P CA 1.768 64.941 63.100 0.122 0.000 0.822 184 P CB -0.050 31.695 31.700 0.074 0.000 0.784 185 A N -0.906 122.024 122.820 0.185 0.000 1.877 185 A HA -0.209 4.057 4.320 -0.091 0.000 0.216 185 A C 2.114 179.875 177.584 0.295 0.000 1.186 185 A CA 1.448 53.619 52.037 0.223 0.000 0.620 185 A CB -1.824 17.297 19.000 0.202 0.000 0.822 185 A HN 0.170 nan 8.150 nan 0.000 0.443 186 F N 0.688 120.726 119.950 0.146 0.000 2.102 186 F HA -0.133 4.336 4.527 -0.097 0.000 0.298 186 F C 1.905 177.868 175.800 0.270 0.000 1.105 186 F CA 1.711 59.830 58.000 0.198 0.000 1.239 186 F CB -0.299 38.711 39.000 0.018 0.000 0.991 186 F HN 0.130 nan 8.300 nan 0.000 0.474 187 L N -0.667 120.610 121.223 0.090 0.000 2.093 187 L HA -0.233 4.053 4.340 -0.091 0.000 0.208 187 L C 2.491 179.321 176.870 -0.067 0.000 1.085 187 L CA 1.832 56.640 54.840 -0.054 0.000 0.755 187 L CB -1.020 41.084 42.059 0.074 0.000 0.904 187 L HN 0.257 nan 8.230 nan 0.000 0.435 188 H N -0.199 118.844 119.070 -0.044 0.000 2.389 188 H HA -0.079 4.423 4.556 -0.090 0.000 0.299 188 H C 2.141 177.400 175.328 -0.116 0.000 1.081 188 H CA 1.504 57.517 56.048 -0.057 0.000 1.345 188 H CB -0.028 29.730 29.762 -0.005 0.000 1.393 188 H HN 0.224 nan 8.280 nan 0.000 0.520 189 G N 0.295 109.112 108.800 0.028 0.000 2.422 189 G HA2 -0.240 3.665 3.960 -0.091 0.000 0.218 189 G HA3 -0.240 3.665 3.960 -0.091 0.000 0.218 189 G C 1.628 176.176 174.900 -0.586 0.000 1.146 189 G CA 0.825 45.797 45.100 -0.213 0.000 0.769 189 G HN 0.371 nan 8.290 nan 0.000 0.547 190 L N 0.713 121.655 121.223 -0.468 0.000 2.017 190 L HA -0.029 4.256 4.340 -0.091 0.000 0.208 190 L C 2.726 179.367 176.870 -0.382 0.000 1.073 190 L CA 1.808 56.375 54.840 -0.456 0.000 0.745 190 L CB -0.445 41.350 42.059 -0.440 0.000 0.894 190 L HN 0.143 nan 8.230 nan 0.000 0.432 191 E N -0.541 119.451 120.200 -0.346 0.000 2.058 191 E HA -0.189 4.107 4.350 -0.091 0.000 0.194 191 E C 2.234 178.615 176.600 -0.366 0.000 0.997 191 E CA 1.507 57.708 56.400 -0.332 0.000 0.801 191 E CB -0.476 29.009 29.700 -0.359 0.000 0.746 191 E HN 0.504 nan 8.360 nan 0.000 0.450 192 S N 1.290 116.749 115.700 -0.401 0.000 2.365 192 S HA -0.151 4.264 4.470 -0.091 0.000 0.225 192 S C 2.186 176.535 174.600 -0.418 0.000 1.039 192 S CA 0.989 58.979 58.200 -0.349 0.000 1.033 192 S CB -0.343 62.684 63.200 -0.288 0.000 0.887 192 S HN 0.194 nan 8.310 nan 0.000 0.447 193 L N 1.071 121.965 121.223 -0.548 0.000 2.017 193 L HA -0.118 4.167 4.340 -0.091 0.000 0.208 193 L C 2.289 178.438 176.870 -1.202 0.000 1.073 193 L CA 0.928 55.264 54.840 -0.840 0.000 0.745 193 L CB -0.640 40.991 42.059 -0.713 0.000 0.894 193 L HN 0.304 nan 8.230 nan 0.000 0.432 194 I N -0.203 119.973 120.570 -0.658 0.000 2.163 194 I HA -0.253 3.863 4.170 -0.091 0.000 0.243 194 I C 2.760 178.766 176.117 -0.184 0.000 1.085 194 I CA 1.436 62.544 61.300 -0.319 0.000 1.347 194 I CB -1.120 36.781 38.000 -0.167 0.000 1.044 194 I HN 0.367 nan 8.210 nan 0.000 0.408 195 R N 0.927 121.298 120.500 -0.215 0.000 2.081 195 R HA -0.103 4.182 4.340 -0.091 0.000 0.235 195 R C 2.377 178.645 176.300 -0.053 0.000 1.131 195 R CA 1.470 57.509 56.100 -0.102 0.000 0.960 195 R CB -1.320 28.907 30.300 -0.121 0.000 0.856 195 R HN 0.438 nan 8.270 nan 0.000 0.436 196 G N 1.084 109.781 108.800 -0.172 0.000 2.442 196 G HA2 -0.230 3.675 3.960 -0.091 0.000 0.219 196 G HA3 -0.230 3.675 3.960 -0.091 0.000 0.219 196 G C 1.129 176.111 174.900 0.137 0.000 1.141 196 G CA 0.478 45.527 45.100 -0.085 0.000 0.763 196 G HN 0.156 nan 8.290 nan 0.000 0.554 197 F N 1.153 121.229 119.950 0.209 0.000 2.186 197 F HA 0.089 4.560 4.527 -0.094 0.000 0.299 197 F C 2.611 178.688 175.800 0.462 0.000 1.090 197 F CA 0.738 58.950 58.000 0.353 0.000 1.307 197 F CB -0.890 38.389 39.000 0.466 0.000 1.019 197 F HN 0.247 nan 8.300 nan 0.000 0.489 198 E N 0.176 120.725 120.200 0.582 0.000 2.077 198 E HA -0.140 4.155 4.350 -0.091 0.000 0.193 198 E C 2.403 179.145 176.600 0.237 0.000 0.989 198 E CA 1.268 57.925 56.400 0.429 0.000 0.800 198 E CB -0.338 29.538 29.700 0.293 0.000 0.746 198 E HN 0.133 nan 8.360 nan 0.000 0.452 199 V N 1.419 121.444 119.914 0.184 0.000 2.392 199 V HA -0.281 3.785 4.120 -0.091 0.000 0.249 199 V C 2.404 178.577 176.094 0.131 0.000 1.059 199 V CA 1.626 63.998 62.300 0.120 0.000 1.051 199 V CB -0.412 31.461 31.823 0.083 0.000 0.658 199 V HN 0.285 nan 8.190 nan 0.000 0.455 200 Q N -0.764 119.159 119.800 0.204 0.000 2.083 200 Q HA -0.082 4.203 4.340 -0.091 0.000 0.198 200 Q C 2.339 178.407 176.000 0.114 0.000 0.969 200 Q CA 1.356 57.276 55.803 0.194 0.000 0.838 200 Q CB -0.350 28.568 28.738 0.299 0.000 0.900 200 Q HN 0.547 nan 8.270 nan 0.000 0.436 201 L N 0.625 121.889 121.223 0.070 0.000 1.997 201 L HA -0.255 4.031 4.340 -0.091 0.000 0.216 201 L C 2.359 179.172 176.870 -0.096 0.000 1.074 201 L CA 2.205 56.923 54.840 -0.203 0.000 0.763 201 L CB -0.704 41.169 42.059 -0.310 0.000 0.890 201 L HN 0.386 nan 8.230 nan 0.000 0.434 202 T N -3.011 111.535 114.554 -0.012 0.000 3.067 202 T HA 0.205 4.501 4.350 -0.091 0.000 0.261 202 T C 0.814 175.517 174.700 0.006 0.000 1.110 202 T CA 0.345 62.443 62.100 -0.003 0.000 1.113 202 T CB -0.211 68.671 68.868 0.022 0.000 0.917 202 T HN 0.279 nan 8.240 nan 0.000 0.499 203 A N 0.916 123.750 122.820 0.023 0.000 2.371 203 A HA 0.638 4.903 4.320 -0.091 0.000 0.257 203 A C 1.196 178.788 177.584 0.013 0.000 1.089 203 A CA -0.569 51.483 52.037 0.025 0.000 0.794 203 A CB 0.133 19.158 19.000 0.043 0.000 1.029 203 A HN 0.424 nan 8.150 nan 0.000 0.488 204 L N 0.978 122.208 121.223 0.011 0.000 2.313 204 L HA 0.075 4.361 4.340 -0.091 0.000 0.214 204 L C 0.773 177.649 176.870 0.010 0.000 1.119 204 L CA 0.659 55.502 54.840 0.004 0.000 0.809 204 L CB -0.457 41.603 42.059 0.002 0.000 0.933 204 L HN 0.760 nan 8.230 nan 0.000 0.449 205 L N -6.250 114.985 121.223 0.021 0.000 2.223 205 L HA 0.422 4.708 4.340 -0.091 0.000 0.243 205 L C 0.562 177.458 176.870 0.043 0.000 1.105 205 L CA -0.910 53.946 54.840 0.027 0.000 0.943 205 L CB 0.663 42.735 42.059 0.022 0.000 1.542 205 L HN -0.320 nan 8.230 nan 0.000 0.437 206 Q N 0.768 120.598 119.800 0.050 0.000 1.941 206 Q HA 0.178 4.464 4.340 -0.091 0.000 0.201 206 Q C 0.819 176.865 176.000 0.076 0.000 0.982 206 Q CA 2.013 57.860 55.803 0.073 0.000 0.839 206 Q CB 0.095 28.880 28.738 0.078 0.000 0.904 206 Q HN 0.736 nan 8.270 nan 0.000 0.427 207 I N 0.000 120.603 120.570 0.056 0.000 2.984 207 I HA 0.000 4.116 4.170 -0.091 0.000 0.288 207 I CA 0.000 61.328 61.300 0.046 0.000 1.566 207 I CB 0.000 38.035 38.000 0.057 0.000 1.214 207 I HN 0.000 nan 8.210 nan 0.000 0.494