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 1cg8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSSQNKKAI EELGNLIKAN AEAWGADALA RLFELHPQTK TYFSKFSGFE DATA SEQUENCE ACNEQVKKHG KRVMNALADA THHLDNLHLH LEDLARKHGE NLLVDPHNFH DATA SEQUENCE LFADCIVVTL AVNLQAFTPV THCAVDKFLE LVAYELSSCY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.009 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 L N 1.157 122.392 121.223 0.021 0.000 2.482 2 L HA 0.789 5.130 4.340 0.002 0.000 0.263 2 L C -0.011 176.867 176.870 0.014 0.000 0.957 2 L CA 0.136 54.992 54.840 0.027 0.000 0.836 2 L CB 2.168 44.260 42.059 0.055 0.000 1.324 2 L HN 0.928 nan 8.230 nan 0.000 0.406 3 S N 1.155 116.859 115.700 0.007 0.000 2.579 3 S HA 0.205 4.676 4.470 0.002 0.000 0.275 3 S C 1.338 175.937 174.600 -0.002 0.000 1.345 3 S CA 0.126 58.326 58.200 -0.000 0.000 1.031 3 S CB 0.971 64.167 63.200 -0.006 0.000 0.892 3 S HN 0.908 nan 8.310 nan 0.000 0.529 4 S N 2.699 118.396 115.700 -0.004 0.000 2.372 4 S HA -0.331 4.140 4.470 0.002 0.000 0.227 4 S C 1.693 176.287 174.600 -0.011 0.000 1.044 4 S CA 1.749 59.945 58.200 -0.007 0.000 1.050 4 S CB -1.067 62.129 63.200 -0.007 0.000 0.901 4 S HN 0.810 nan 8.310 nan 0.000 0.447 5 Q N 2.022 121.815 119.800 -0.011 0.000 2.061 5 Q HA 0.007 4.348 4.340 0.002 0.000 0.204 5 Q C 2.169 178.159 176.000 -0.016 0.000 0.984 5 Q CA 1.739 57.534 55.803 -0.015 0.000 0.846 5 Q CB -0.563 28.166 28.738 -0.016 0.000 0.902 5 Q HN 0.577 nan 8.270 nan 0.000 0.421 6 N N 0.110 118.803 118.700 -0.011 0.000 2.270 6 N HA -0.098 4.643 4.740 0.002 0.000 0.181 6 N C 1.338 176.838 175.510 -0.016 0.000 1.016 6 N CA 0.845 53.891 53.050 -0.007 0.000 0.870 6 N CB -0.077 38.415 38.487 0.009 0.000 0.979 6 N HN 0.236 nan 8.380 nan 0.000 0.431 7 K N 1.347 121.737 120.400 -0.016 0.000 2.026 7 K HA -0.050 4.272 4.320 0.002 0.000 0.208 7 K C 1.702 178.272 176.600 -0.049 0.000 1.048 7 K CA 1.126 57.395 56.287 -0.030 0.000 0.929 7 K CB 0.130 32.620 32.500 -0.016 0.000 0.713 7 K HN 0.079 nan 8.250 nan 0.000 0.439 8 K N 0.033 120.412 120.400 -0.035 0.000 2.009 8 K HA -0.162 4.159 4.320 0.002 0.000 0.210 8 K C 2.168 178.743 176.600 -0.042 0.000 1.049 8 K CA 1.471 57.738 56.287 -0.034 0.000 0.929 8 K CB -0.230 32.256 32.500 -0.023 0.000 0.714 8 K HN 0.165 nan 8.250 nan 0.000 0.440 9 A N 1.532 124.329 122.820 -0.038 0.000 1.940 9 A HA -0.173 4.148 4.320 0.002 0.000 0.219 9 A C 2.071 179.617 177.584 -0.063 0.000 1.176 9 A CA 1.356 53.373 52.037 -0.034 0.000 0.631 9 A CB -0.465 18.522 19.000 -0.021 0.000 0.814 9 A HN 0.128 nan 8.150 nan 0.000 0.446 10 I N 0.279 120.780 120.570 -0.114 0.000 2.252 10 I HA -0.156 4.016 4.170 0.002 0.000 0.245 10 I C 2.342 178.310 176.117 -0.249 0.000 1.102 10 I CA 1.125 62.281 61.300 -0.240 0.000 1.385 10 I CB -1.547 36.227 38.000 -0.376 0.000 1.064 10 I HN 0.389 nan 8.210 nan 0.000 0.414 11 E N 1.214 121.311 120.200 -0.171 0.000 2.070 11 E HA -0.261 4.090 4.350 0.002 0.000 0.197 11 E C 1.916 178.469 176.600 -0.078 0.000 1.004 11 E CA 1.838 58.164 56.400 -0.123 0.000 0.805 11 E CB -0.298 29.366 29.700 -0.059 0.000 0.744 11 E HN 0.730 nan 8.360 nan 0.000 0.451 12 E N 0.599 120.766 120.200 -0.055 0.000 2.158 12 E HA -0.082 4.269 4.350 0.002 0.000 0.191 12 E C 2.183 178.772 176.600 -0.018 0.000 0.982 12 E CA 0.299 56.687 56.400 -0.020 0.000 0.823 12 E CB -0.241 29.455 29.700 -0.007 0.000 0.766 12 E HN 0.055 nan 8.360 nan 0.000 0.468 13 L N 1.774 122.974 121.223 -0.039 0.000 2.191 13 L HA -0.033 4.308 4.340 0.002 0.000 0.212 13 L C 2.330 179.187 176.870 -0.023 0.000 1.103 13 L CA 1.992 56.829 54.840 -0.004 0.000 0.769 13 L CB -1.368 40.684 42.059 -0.011 0.000 0.908 13 L HN 0.373 nan 8.230 nan 0.000 0.438 14 G N -0.461 108.272 108.800 -0.111 0.000 2.432 14 G HA2 -0.313 3.648 3.960 0.002 0.000 0.219 14 G HA3 -0.313 3.648 3.960 0.002 0.000 0.219 14 G C 1.326 176.201 174.900 -0.041 0.000 1.135 14 G CA 0.891 45.905 45.100 -0.145 0.000 0.767 14 G HN 0.463 nan 8.290 nan 0.000 0.550 15 N N 0.260 118.961 118.700 0.003 0.000 2.120 15 N HA -0.020 4.721 4.740 0.002 0.000 0.188 15 N C 2.085 177.573 175.510 -0.036 0.000 1.024 15 N CA 0.773 53.831 53.050 0.013 0.000 0.852 15 N CB -0.222 38.277 38.487 0.019 0.000 1.003 15 N HN 0.286 nan 8.380 nan 0.000 0.424 16 L N 0.357 121.563 121.223 -0.028 0.000 2.056 16 L HA -0.041 4.301 4.340 0.002 0.000 0.207 16 L C 1.973 178.680 176.870 -0.271 0.000 1.078 16 L CA 0.860 55.651 54.840 -0.082 0.000 0.749 16 L CB -0.332 41.782 42.059 0.091 0.000 0.901 16 L HN 0.186 nan 8.230 nan 0.000 0.433 17 I N -0.156 120.351 120.570 -0.105 0.000 2.179 17 I HA -0.338 3.833 4.170 0.002 0.000 0.242 17 I C 2.702 178.703 176.117 -0.192 0.000 1.088 17 I CA 1.408 62.642 61.300 -0.109 0.000 1.357 17 I CB -0.418 37.628 38.000 0.077 0.000 1.051 17 I HN 0.256 nan 8.210 nan 0.000 0.409 18 K N 1.528 121.864 120.400 -0.107 0.000 2.074 18 K HA -0.242 4.079 4.320 0.002 0.000 0.209 18 K C 2.160 178.674 176.600 -0.143 0.000 1.048 18 K CA 1.828 58.068 56.287 -0.078 0.000 0.926 18 K CB -0.146 32.346 32.500 -0.014 0.000 0.713 18 K HN 0.327 nan 8.250 nan 0.000 0.444 19 A N 1.154 123.855 122.820 -0.199 0.000 1.969 19 A HA -0.086 4.235 4.320 0.002 0.000 0.218 19 A C 1.274 178.660 177.584 -0.331 0.000 1.169 19 A CA 1.382 53.286 52.037 -0.222 0.000 0.635 19 A CB -0.161 18.719 19.000 -0.201 0.000 0.810 19 A HN 0.435 nan 8.150 nan 0.000 0.445 20 N N -0.582 117.770 118.700 -0.580 0.000 2.275 20 N HA 0.308 5.049 4.740 0.002 0.000 0.236 20 N C 1.314 176.466 175.510 -0.597 0.000 1.154 20 N CA 0.657 53.223 53.050 -0.807 0.000 0.866 20 N CB 0.550 37.974 38.487 -1.771 0.000 1.093 20 N HN 0.398 nan 8.380 nan 0.000 0.515 21 A N 1.794 124.431 122.820 -0.305 0.000 1.881 21 A HA -0.270 4.051 4.320 0.002 0.000 0.219 21 A C 2.119 179.689 177.584 -0.023 0.000 1.215 21 A CA 1.802 53.775 52.037 -0.107 0.000 0.648 21 A CB -0.544 18.423 19.000 -0.056 0.000 0.832 21 A HN 0.447 nan 8.150 nan 0.000 0.455 22 E N -0.477 119.700 120.200 -0.038 0.000 2.031 22 E HA -0.127 4.224 4.350 0.002 0.000 0.193 22 E C 2.228 178.861 176.600 0.055 0.000 0.994 22 E CA 1.211 57.618 56.400 0.012 0.000 0.800 22 E CB -0.321 29.375 29.700 -0.006 0.000 0.752 22 E HN 0.526 nan 8.360 nan 0.000 0.447 23 A N 0.605 123.447 122.820 0.035 0.000 1.883 23 A HA -0.185 4.136 4.320 0.002 0.000 0.217 23 A C 1.833 179.596 177.584 0.298 0.000 1.186 23 A CA 1.532 53.647 52.037 0.130 0.000 0.624 23 A CB -1.019 18.047 19.000 0.111 0.000 0.822 23 A HN 0.496 nan 8.150 nan 0.000 0.444 24 W N -0.400 120.899 121.300 -0.002 0.000 2.407 24 W HA 0.101 4.763 4.660 0.003 0.000 0.305 24 W C 2.591 179.118 176.519 0.014 0.000 1.196 24 W CA 0.353 57.691 57.345 -0.011 0.000 1.311 24 W CB -1.477 27.965 29.460 -0.029 0.000 1.135 24 W HN 0.355 nan 8.180 nan 0.000 0.514 25 G N 0.412 109.373 108.800 0.268 0.000 2.446 25 G HA2 -0.192 3.769 3.960 0.002 0.000 0.217 25 G HA3 -0.192 3.769 3.960 0.002 0.000 0.217 25 G C 1.769 176.784 174.900 0.192 0.000 1.168 25 G CA 1.999 47.225 45.100 0.211 0.000 0.771 25 G HN 0.270 nan 8.290 nan 0.000 0.551 26 A N 0.723 123.639 122.820 0.160 0.000 1.933 26 A HA -0.055 4.266 4.320 0.002 0.000 0.218 26 A C 2.050 179.711 177.584 0.129 0.000 1.175 26 A CA 2.219 54.337 52.037 0.137 0.000 0.628 26 A CB -0.505 18.556 19.000 0.102 0.000 0.814 26 A HN 0.413 nan 8.150 nan 0.000 0.444 27 D N -0.408 120.067 120.400 0.125 0.000 2.117 27 D HA 0.008 4.649 4.640 0.002 0.000 0.198 27 D C 2.064 178.405 176.300 0.068 0.000 0.982 27 D CA 1.534 55.583 54.000 0.081 0.000 0.828 27 D CB -0.196 40.633 40.800 0.049 0.000 0.967 27 D HN 0.318 nan 8.370 nan 0.000 0.464 28 A N 0.224 123.101 122.820 0.096 0.000 1.883 28 A HA -0.120 4.201 4.320 0.002 0.000 0.217 28 A C 2.419 180.127 177.584 0.206 0.000 1.186 28 A CA 1.206 53.323 52.037 0.134 0.000 0.624 28 A CB -0.946 18.137 19.000 0.139 0.000 0.822 28 A HN 0.370 nan 8.150 nan 0.000 0.444 29 L N -0.873 120.434 121.223 0.140 0.000 2.046 29 L HA -0.202 4.139 4.340 0.002 0.000 0.208 29 L C 3.123 179.829 176.870 -0.274 0.000 1.077 29 L CA 1.057 55.781 54.840 -0.194 0.000 0.747 29 L CB -0.569 41.440 42.059 -0.083 0.000 0.896 29 L HN 0.456 nan 8.230 nan 0.000 0.432 30 A N 0.157 123.005 122.820 0.047 0.000 1.940 30 A HA -0.226 4.095 4.320 0.002 0.000 0.219 30 A C 2.360 179.992 177.584 0.080 0.000 1.176 30 A CA 1.613 53.746 52.037 0.161 0.000 0.631 30 A CB -0.466 18.622 19.000 0.147 0.000 0.814 30 A HN 0.349 nan 8.150 nan 0.000 0.446 31 R N -1.266 119.248 120.500 0.022 0.000 2.075 31 R HA -0.057 4.284 4.340 0.002 0.000 0.232 31 R C 2.141 178.431 176.300 -0.016 0.000 1.126 31 R CA 1.301 57.404 56.100 0.006 0.000 0.963 31 R CB -0.551 29.751 30.300 0.003 0.000 0.858 31 R HN 0.494 nan 8.270 nan 0.000 0.435 32 L N 0.295 121.479 121.223 -0.065 0.000 2.012 32 L HA -0.146 4.195 4.340 0.002 0.000 0.210 32 L C 1.790 178.618 176.870 -0.070 0.000 1.073 32 L CA 1.801 56.589 54.840 -0.086 0.000 0.748 32 L CB -0.406 41.447 42.059 -0.344 0.000 0.891 32 L HN -0.017 nan 8.230 nan 0.000 0.431 33 F N -0.049 119.913 119.950 0.020 0.000 2.234 33 F HA -0.107 4.421 4.527 0.001 0.000 0.299 33 F C 2.574 178.348 175.800 -0.043 0.000 1.087 33 F CA 1.318 59.295 58.000 -0.037 0.000 1.340 33 F CB -0.961 38.024 39.000 -0.025 0.000 1.031 33 F HN 0.233 nan 8.300 nan 0.000 0.500 34 E N 0.508 120.789 120.200 0.135 0.000 2.028 34 E HA -0.115 4.236 4.350 0.002 0.000 0.190 34 E C 2.019 178.589 176.600 -0.050 0.000 0.984 34 E CA 1.069 57.498 56.400 0.049 0.000 0.800 34 E CB -0.401 29.322 29.700 0.040 0.000 0.758 34 E HN 0.199 nan 8.360 nan 0.000 0.448 35 L N -0.233 120.898 121.223 -0.153 0.000 2.109 35 L HA -0.033 4.308 4.340 0.002 0.000 0.207 35 L C 0.543 177.064 176.870 -0.582 0.000 1.086 35 L CA 1.458 56.053 54.840 -0.410 0.000 0.760 35 L CB -0.367 41.333 42.059 -0.599 0.000 0.910 35 L HN 0.205 nan 8.230 nan 0.000 0.437 36 H N -1.581 117.508 119.070 0.031 0.000 2.448 36 H HA 0.199 4.756 4.556 0.002 0.000 0.237 36 H C -1.749 173.612 175.328 0.055 0.000 1.391 36 H CA -1.587 54.483 56.048 0.036 0.000 1.477 36 H CB 0.322 30.097 29.762 0.022 0.000 1.520 36 H HN -0.057 nan 8.280 nan 0.000 0.502 37 P HA -0.268 nan 4.420 nan 0.000 0.220 37 P C 1.301 178.615 177.300 0.024 0.000 1.144 37 P CA 1.128 64.249 63.100 0.035 0.000 0.800 37 P CB 0.506 32.202 31.700 -0.008 0.000 0.772 38 Q N 0.436 120.279 119.800 0.072 0.000 2.364 38 Q HA -0.092 4.249 4.340 0.002 0.000 0.207 38 Q C 1.513 177.574 176.000 0.102 0.000 0.970 38 Q CA 2.022 57.856 55.803 0.052 0.000 0.888 38 Q CB -1.837 26.937 28.738 0.060 0.000 0.951 38 Q HN 0.322 nan 8.270 nan 0.000 0.469 39 T N -1.599 113.075 114.554 0.200 0.000 3.072 39 T HA 0.049 4.400 4.350 0.002 0.000 0.266 39 T C 1.521 176.490 174.700 0.449 0.000 1.127 39 T CA 0.647 62.967 62.100 0.367 0.000 1.107 39 T CB 0.006 69.050 68.868 0.294 0.000 0.910 39 T HN 0.314 nan 8.240 nan 0.000 0.513 40 K N 1.426 121.906 120.400 0.133 0.000 2.283 40 K HA -0.053 4.268 4.320 0.002 0.000 0.202 40 K C 2.596 179.176 176.600 -0.034 0.000 1.048 40 K CA 1.534 57.691 56.287 -0.217 0.000 0.948 40 K CB -0.419 31.562 32.500 -0.865 0.000 0.742 40 K HN 0.658 nan 8.250 nan 0.000 0.458 41 T N -1.656 112.873 114.554 -0.042 0.000 2.929 41 T HA -0.170 4.181 4.350 0.002 0.000 0.271 41 T C 1.608 176.183 174.700 -0.208 0.000 1.085 41 T CA 0.962 62.980 62.100 -0.138 0.000 1.125 41 T CB -0.358 68.376 68.868 -0.223 0.000 0.874 41 T HN 0.191 nan 8.240 nan 0.000 0.494 42 Y N 0.428 120.633 120.300 -0.159 0.000 2.395 42 Y HA 0.317 4.868 4.550 0.002 0.000 0.293 42 Y C 0.684 176.186 175.900 -0.663 0.000 1.123 42 Y CA -0.133 57.712 58.100 -0.425 0.000 1.227 42 Y CB -0.086 38.007 38.460 -0.611 0.000 1.012 42 Y HN 0.235 nan 8.280 nan 0.000 0.552 43 F N -0.075 119.815 119.950 -0.099 0.000 2.461 43 F HA 0.195 4.724 4.527 0.002 0.000 0.321 43 F C 1.484 177.192 175.800 -0.153 0.000 1.203 43 F CA -0.703 57.084 58.000 -0.355 0.000 1.238 43 F CB -0.056 38.417 39.000 -0.878 0.000 1.528 43 F HN -0.069 nan 8.300 nan 0.000 0.554 44 S N 0.041 115.735 115.700 -0.011 0.000 2.419 44 S HA -0.245 4.226 4.470 0.002 0.000 0.233 44 S C 1.975 176.627 174.600 0.086 0.000 1.016 44 S CA 1.204 59.426 58.200 0.037 0.000 0.974 44 S CB -0.345 62.844 63.200 -0.018 0.000 0.786 44 S HN 0.701 nan 8.310 nan 0.000 0.492 45 K N -0.251 120.213 120.400 0.106 0.000 2.167 45 K HA 0.090 4.411 4.320 0.002 0.000 0.203 45 K C 0.005 176.757 176.600 0.254 0.000 1.052 45 K CA 0.068 56.452 56.287 0.162 0.000 0.956 45 K CB -0.468 32.134 32.500 0.170 0.000 0.735 45 K HN 0.244 nan 8.250 nan 0.000 0.451 46 F N 3.105 123.046 119.950 -0.014 0.000 2.595 46 F HA -0.063 4.465 4.527 0.002 0.000 0.359 46 F C 1.862 177.480 175.800 -0.304 0.000 1.147 46 F CA -0.490 57.381 58.000 -0.215 0.000 1.341 46 F CB 0.976 39.711 39.000 -0.443 0.000 1.104 46 F HN 0.217 nan 8.300 nan 0.000 0.603 47 S N 0.065 115.627 115.700 -0.230 0.000 2.497 47 S HA 0.447 4.918 4.470 0.002 0.000 0.221 47 S C 0.671 175.066 174.600 -0.342 0.000 1.037 47 S CA 0.292 58.365 58.200 -0.211 0.000 0.920 47 S CB 0.164 63.279 63.200 -0.142 0.000 0.800 47 S HN 0.791 nan 8.310 nan 0.000 0.505 48 G N -0.219 108.234 108.800 -0.578 0.000 2.690 48 G HA2 0.614 4.575 3.960 0.002 0.000 0.291 48 G HA3 0.614 4.575 3.960 0.002 0.000 0.291 48 G C -0.998 173.362 174.900 -0.900 0.000 1.403 48 G CA -0.778 43.993 45.100 -0.549 0.000 0.864 48 G HN 0.151 nan 8.290 nan 0.000 0.480 49 F N -0.215 119.703 119.950 -0.053 0.000 2.772 49 F HA 0.314 4.842 4.527 0.002 0.000 0.316 49 F C 0.799 176.663 175.800 0.107 0.000 1.114 49 F CA -0.476 57.501 58.000 -0.038 0.000 1.191 49 F CB 0.787 39.657 39.000 -0.216 0.000 1.065 49 F HN 0.175 nan 8.300 nan 0.000 0.534 50 E N 0.589 120.869 120.200 0.133 0.000 2.374 50 E HA 0.315 4.666 4.350 0.002 0.000 0.260 50 E C 1.139 177.799 176.600 0.099 0.000 1.101 50 E CA 0.260 56.730 56.400 0.118 0.000 0.907 50 E CB 1.066 30.799 29.700 0.056 0.000 1.014 50 E HN 0.125 nan 8.360 nan 0.000 0.427 51 A N 1.018 123.895 122.820 0.096 0.000 2.172 51 A HA -0.140 4.182 4.320 0.002 0.000 0.216 51 A C 2.014 179.623 177.584 0.042 0.000 1.154 51 A CA 1.295 53.381 52.037 0.082 0.000 0.701 51 A CB -0.809 18.238 19.000 0.078 0.000 0.789 51 A HN 0.715 nan 8.150 nan 0.000 0.465 52 C N -1.134 118.179 119.300 0.022 0.000 2.563 52 C HA 0.160 4.621 4.460 0.002 0.000 0.268 52 C C 1.061 176.031 174.990 -0.033 0.000 1.365 52 C CA -0.665 58.353 59.018 -0.001 0.000 1.754 52 C CB -1.775 25.965 27.740 0.000 0.000 1.932 52 C HN 0.598 nan 8.230 nan 0.000 0.536 53 N N 1.987 120.652 118.700 -0.058 0.000 2.447 53 N HA -0.044 4.697 4.740 0.002 0.000 0.263 53 N C 0.683 176.106 175.510 -0.145 0.000 1.226 53 N CA 0.355 53.328 53.050 -0.128 0.000 0.906 53 N CB 0.646 39.010 38.487 -0.205 0.000 1.060 53 N HN 0.339 nan 8.380 nan 0.000 0.468 54 E N 2.936 123.053 120.200 -0.138 0.000 2.118 54 E HA -0.217 4.134 4.350 0.002 0.000 0.195 54 E C 1.517 178.016 176.600 -0.168 0.000 0.992 54 E CA 1.631 57.960 56.400 -0.118 0.000 0.804 54 E CB 0.116 29.762 29.700 -0.091 0.000 0.741 54 E HN 0.681 nan 8.360 nan 0.000 0.458 55 Q N -0.736 118.877 119.800 -0.312 0.000 2.079 55 Q HA -0.089 4.252 4.340 0.002 0.000 0.200 55 Q C 2.205 177.897 176.000 -0.514 0.000 0.974 55 Q CA 1.419 56.928 55.803 -0.489 0.000 0.840 55 Q CB -0.008 28.199 28.738 -0.885 0.000 0.898 55 Q HN 0.161 nan 8.270 nan 0.000 0.430 56 V N 1.334 120.948 119.914 -0.500 0.000 2.407 56 V HA -0.274 3.847 4.120 0.002 0.000 0.248 56 V C 1.918 178.030 176.094 0.029 0.000 1.055 56 V CA 1.826 64.041 62.300 -0.142 0.000 1.049 56 V CB -0.400 31.416 31.823 -0.013 0.000 0.662 56 V HN 0.305 nan 8.190 nan 0.000 0.455 57 K N 0.076 120.463 120.400 -0.021 0.000 2.097 57 K HA -0.174 4.147 4.320 0.002 0.000 0.205 57 K C 2.266 178.887 176.600 0.034 0.000 1.050 57 K CA 1.301 57.600 56.287 0.020 0.000 0.938 57 K CB -0.167 32.330 32.500 -0.005 0.000 0.718 57 K HN 0.350 nan 8.250 nan 0.000 0.442 58 K N 0.285 120.699 120.400 0.024 0.000 2.062 58 K HA -0.181 4.140 4.320 0.002 0.000 0.205 58 K C 2.025 178.672 176.600 0.078 0.000 1.051 58 K CA 1.433 57.748 56.287 0.048 0.000 0.941 58 K CB -0.039 32.489 32.500 0.048 0.000 0.719 58 K HN 0.136 nan 8.250 nan 0.000 0.440 59 H N -0.618 118.528 119.070 0.126 0.000 2.363 59 H HA 0.050 4.607 4.556 0.002 0.000 0.301 59 H C 1.834 177.288 175.328 0.210 0.000 1.074 59 H CA 1.875 58.065 56.048 0.236 0.000 1.354 59 H CB -0.282 29.738 29.762 0.430 0.000 1.397 59 H HN 0.375 nan 8.280 nan 0.000 0.516 60 G N 0.230 109.131 108.800 0.169 0.000 2.422 60 G HA2 -0.300 3.662 3.960 0.002 0.000 0.218 60 G HA3 -0.300 3.662 3.960 0.002 0.000 0.218 60 G C 1.665 176.624 174.900 0.098 0.000 1.146 60 G CA 0.810 46.005 45.100 0.158 0.000 0.769 60 G HN 0.385 nan 8.290 nan 0.000 0.547 61 K N 0.314 120.746 120.400 0.052 0.000 2.057 61 K HA -0.031 4.290 4.320 0.002 0.000 0.206 61 K C 2.662 179.271 176.600 0.016 0.000 1.050 61 K CA 0.750 57.055 56.287 0.029 0.000 0.935 61 K CB -0.150 32.358 32.500 0.013 0.000 0.715 61 K HN 0.195 nan 8.250 nan 0.000 0.439 62 R N 0.126 120.607 120.500 -0.031 0.000 2.092 62 R HA -0.074 4.267 4.340 0.002 0.000 0.231 62 R C 2.280 178.586 176.300 0.009 0.000 1.119 62 R CA 1.188 57.262 56.100 -0.044 0.000 0.970 62 R CB -0.200 30.013 30.300 -0.145 0.000 0.864 62 R HN 0.057 nan 8.270 nan 0.000 0.440 63 V N 1.018 120.952 119.914 0.033 0.000 2.270 63 V HA -0.260 3.861 4.120 0.002 0.000 0.245 63 V C 2.396 178.573 176.094 0.139 0.000 1.043 63 V CA 1.566 63.954 62.300 0.146 0.000 1.014 63 V CB -0.315 31.675 31.823 0.278 0.000 0.645 63 V HN 0.277 nan 8.190 nan 0.000 0.447 64 M N -0.016 119.659 119.600 0.125 0.000 2.159 64 M HA -0.156 4.326 4.480 0.002 0.000 0.263 64 M C 1.950 178.303 176.300 0.090 0.000 1.063 64 M CA 1.643 57.012 55.300 0.114 0.000 1.110 64 M CB -1.704 30.963 32.600 0.111 0.000 1.374 64 M HN 0.466 nan 8.290 nan 0.000 0.411 65 N N 0.333 119.076 118.700 0.073 0.000 2.188 65 N HA -0.062 4.679 4.740 0.002 0.000 0.184 65 N C 1.760 177.337 175.510 0.112 0.000 1.018 65 N CA 1.216 54.309 53.050 0.073 0.000 0.858 65 N CB -0.062 38.459 38.487 0.056 0.000 0.989 65 N HN 0.350 nan 8.380 nan 0.000 0.426 66 A N 0.933 123.826 122.820 0.121 0.000 1.898 66 A HA -0.049 4.272 4.320 0.002 0.000 0.216 66 A C 2.098 179.798 177.584 0.193 0.000 1.181 66 A CA 0.887 53.018 52.037 0.157 0.000 0.620 66 A CB -0.615 18.465 19.000 0.133 0.000 0.819 66 A HN 0.167 nan 8.150 nan 0.000 0.442 67 L N -0.781 120.543 121.223 0.169 0.000 2.046 67 L HA -0.197 4.144 4.340 0.002 0.000 0.208 67 L C 3.121 180.097 176.870 0.177 0.000 1.077 67 L CA 1.100 56.071 54.840 0.219 0.000 0.747 67 L CB -0.595 41.587 42.059 0.205 0.000 0.896 67 L HN 0.450 nan 8.230 nan 0.000 0.432 68 A N -0.553 122.319 122.820 0.087 0.000 1.902 68 A HA -0.259 4.063 4.320 0.002 0.000 0.217 68 A C 2.054 179.579 177.584 -0.097 0.000 1.181 68 A CA 1.899 53.917 52.037 -0.032 0.000 0.623 68 A CB -0.575 18.431 19.000 0.010 0.000 0.818 68 A HN 0.397 nan 8.150 nan 0.000 0.443 69 D N -0.123 120.340 120.400 0.106 0.000 2.104 69 D HA -0.122 4.519 4.640 0.002 0.000 0.194 69 D C 2.262 178.631 176.300 0.114 0.000 0.994 69 D CA 1.529 55.668 54.000 0.232 0.000 0.830 69 D CB -0.117 40.924 40.800 0.403 0.000 0.959 69 D HN 0.394 nan 8.370 nan 0.000 0.452 70 A N 0.640 123.559 122.820 0.164 0.000 1.978 70 A HA -0.190 4.131 4.320 0.002 0.000 0.220 70 A C 2.289 179.886 177.584 0.022 0.000 1.170 70 A CA 2.517 54.632 52.037 0.128 0.000 0.636 70 A CB -0.976 18.244 19.000 0.366 0.000 0.810 70 A HN 0.424 nan 8.150 nan 0.000 0.448 71 T N -3.345 111.086 114.554 -0.206 0.000 2.929 71 T HA -0.163 4.188 4.350 0.002 0.000 0.271 71 T C 1.384 175.834 174.700 -0.416 0.000 1.085 71 T CA 1.534 63.350 62.100 -0.473 0.000 1.125 71 T CB -0.605 67.874 68.868 -0.649 0.000 0.874 71 T HN 0.630 nan 8.240 nan 0.000 0.494 72 H N 0.448 119.360 119.070 -0.264 0.000 2.539 72 H HA 0.211 4.769 4.556 0.002 0.000 0.269 72 H C 0.239 175.152 175.328 -0.690 0.000 0.980 72 H CA 0.280 56.063 56.048 -0.442 0.000 1.152 72 H CB 0.053 29.509 29.762 -0.510 0.000 1.407 72 H HN 0.596 nan 8.280 nan 0.000 0.564 73 H N 0.352 119.367 119.070 -0.090 0.000 2.779 73 H HA 0.163 4.720 4.556 0.002 0.000 0.230 73 H C 1.250 176.563 175.328 -0.025 0.000 1.365 73 H CA -0.069 55.918 56.048 -0.102 0.000 1.086 73 H CB 0.302 29.873 29.762 -0.318 0.000 2.038 73 H HN 0.180 nan 8.280 nan 0.000 0.558 74 L N -0.422 120.839 121.223 0.064 0.000 2.291 74 L HA -0.067 4.274 4.340 0.002 0.000 0.214 74 L C 1.594 178.520 176.870 0.093 0.000 1.120 74 L CA 0.961 55.856 54.840 0.091 0.000 0.799 74 L CB 0.138 42.224 42.059 0.046 0.000 0.925 74 L HN 0.103 nan 8.230 nan 0.000 0.446 75 D N -0.453 119.997 120.400 0.083 0.000 2.340 75 D HA -0.020 4.621 4.640 0.002 0.000 0.220 75 D C 0.453 176.811 176.300 0.096 0.000 1.039 75 D CA 0.524 54.571 54.000 0.078 0.000 0.866 75 D CB 0.224 41.059 40.800 0.058 0.000 0.913 75 D HN 0.063 nan 8.370 nan 0.000 0.523 76 N N 0.402 119.177 118.700 0.125 0.000 2.639 76 N HA 0.006 4.747 4.740 0.002 0.000 0.265 76 N C 0.520 176.134 175.510 0.174 0.000 1.689 76 N CA -0.146 52.986 53.050 0.135 0.000 0.813 76 N CB 0.023 38.578 38.487 0.114 0.000 1.353 76 N HN -0.056 nan 8.380 nan 0.000 0.510 77 L N 0.902 122.233 121.223 0.179 0.000 2.201 77 L HA -0.015 4.327 4.340 0.002 0.000 0.212 77 L C 2.219 179.214 176.870 0.207 0.000 1.105 77 L CA 1.622 56.579 54.840 0.196 0.000 0.775 77 L CB -0.519 41.634 42.059 0.156 0.000 0.913 77 L HN 0.486 nan 8.230 nan 0.000 0.440 78 H N -0.774 118.353 119.070 0.096 0.000 2.293 78 H HA -0.164 4.393 4.556 0.002 0.000 0.300 78 H C 2.103 177.457 175.328 0.042 0.000 1.082 78 H CA 2.177 58.261 56.048 0.061 0.000 1.308 78 H CB -0.291 29.506 29.762 0.060 0.000 1.375 78 H HN 0.304 nan 8.280 nan 0.000 0.495 79 L N 0.387 121.742 121.223 0.220 0.000 2.046 79 L HA -0.147 4.194 4.340 0.002 0.000 0.208 79 L C 2.475 179.398 176.870 0.088 0.000 1.077 79 L CA 2.389 57.287 54.840 0.098 0.000 0.747 79 L CB -1.029 41.060 42.059 0.051 0.000 0.896 79 L HN 0.326 nan 8.230 nan 0.000 0.432 80 H N -0.839 118.240 119.070 0.015 0.000 2.357 80 H HA -0.011 4.546 4.556 0.002 0.000 0.301 80 H C 1.796 177.123 175.328 -0.002 0.000 1.082 80 H CA 2.005 58.025 56.048 -0.047 0.000 1.342 80 H CB -0.022 29.696 29.762 -0.074 0.000 1.389 80 H HN 0.394 nan 8.280 nan 0.000 0.511 81 L N 0.180 121.432 121.223 0.049 0.000 2.592 81 L HA 0.065 4.406 4.340 0.002 0.000 0.227 81 L C 2.153 179.010 176.870 -0.023 0.000 1.127 81 L CA 0.317 55.146 54.840 -0.018 0.000 0.884 81 L CB -0.189 41.870 42.059 -0.000 0.000 1.065 81 L HN 0.414 nan 8.230 nan 0.000 0.457 82 E N 1.371 121.586 120.200 0.025 0.000 2.065 82 E HA -0.303 4.048 4.350 0.002 0.000 0.201 82 E C 1.287 177.889 176.600 0.003 0.000 1.016 82 E CA 2.375 58.803 56.400 0.047 0.000 0.818 82 E CB 0.132 29.871 29.700 0.065 0.000 0.749 82 E HN 0.525 nan 8.360 nan 0.000 0.453 83 D N -0.075 120.313 120.400 -0.020 0.000 2.117 83 D HA -0.137 4.504 4.640 0.002 0.000 0.197 83 D C 1.980 178.289 176.300 0.015 0.000 0.987 83 D CA 1.010 55.002 54.000 -0.013 0.000 0.829 83 D CB -0.021 40.763 40.800 -0.028 0.000 0.961 83 D HN 0.185 nan 8.370 nan 0.000 0.460 84 L N 0.401 121.645 121.223 0.035 0.000 2.141 84 L HA -0.103 4.238 4.340 0.002 0.000 0.209 84 L C 2.406 179.406 176.870 0.217 0.000 1.094 84 L CA 0.689 55.623 54.840 0.157 0.000 0.763 84 L CB -0.388 41.752 42.059 0.133 0.000 0.908 84 L HN 0.075 nan 8.230 nan 0.000 0.437 85 A N 0.299 123.145 122.820 0.044 0.000 1.873 85 A HA -0.242 4.079 4.320 0.002 0.000 0.215 85 A C 2.436 180.013 177.584 -0.011 0.000 1.186 85 A CA 1.701 53.725 52.037 -0.022 0.000 0.616 85 A CB -0.540 18.399 19.000 -0.101 0.000 0.823 85 A HN 0.342 nan 8.150 nan 0.000 0.442 86 R N -0.279 120.211 120.500 -0.017 0.000 2.073 86 R HA -0.213 4.128 4.340 0.002 0.000 0.234 86 R C 2.206 178.487 176.300 -0.033 0.000 1.134 86 R CA 2.081 58.160 56.100 -0.036 0.000 0.952 86 R CB -0.234 30.050 30.300 -0.025 0.000 0.850 86 R HN 0.378 nan 8.270 nan 0.000 0.433 87 K N -0.109 120.278 120.400 -0.023 0.000 1.991 87 K HA -0.186 4.136 4.320 0.002 0.000 0.212 87 K C 1.846 178.353 176.600 -0.155 0.000 1.049 87 K CA 2.310 58.537 56.287 -0.099 0.000 0.932 87 K CB -0.350 32.066 32.500 -0.139 0.000 0.717 87 K HN 0.407 nan 8.250 nan 0.000 0.441 88 H N -1.650 117.439 119.070 0.032 0.000 2.395 88 H HA 0.123 4.681 4.556 0.002 0.000 0.299 88 H C 1.833 177.201 175.328 0.068 0.000 1.070 88 H CA 1.493 57.596 56.048 0.092 0.000 1.356 88 H CB -0.244 29.660 29.762 0.236 0.000 1.401 88 H HN 0.416 nan 8.280 nan 0.000 0.524 89 G N 0.174 108.997 108.800 0.037 0.000 2.439 89 G HA2 -0.125 3.836 3.960 0.002 0.000 0.212 89 G HA3 -0.125 3.836 3.960 0.002 0.000 0.212 89 G C 1.439 176.237 174.900 -0.171 0.000 1.199 89 G CA 0.302 45.242 45.100 -0.267 0.000 0.807 89 G HN 0.348 nan 8.290 nan 0.000 0.537 90 E N 0.489 120.618 120.200 -0.117 0.000 2.046 90 E HA -0.036 4.315 4.350 0.002 0.000 0.190 90 E C 2.426 179.020 176.600 -0.011 0.000 0.982 90 E CA 0.653 57.022 56.400 -0.052 0.000 0.800 90 E CB -0.046 29.624 29.700 -0.050 0.000 0.756 90 E HN 0.354 nan 8.360 nan 0.000 0.449 91 N N 0.596 119.283 118.700 -0.023 0.000 2.124 91 N HA -0.055 4.686 4.740 0.002 0.000 0.188 91 N C 1.962 177.468 175.510 -0.007 0.000 1.045 91 N CA 0.904 53.941 53.050 -0.022 0.000 0.846 91 N CB 0.003 38.462 38.487 -0.046 0.000 1.020 91 N HN 0.068 nan 8.380 nan 0.000 0.432 92 L N 1.143 122.362 121.223 -0.007 0.000 2.492 92 L HA 0.162 4.503 4.340 0.002 0.000 0.223 92 L C 0.431 177.388 176.870 0.144 0.000 1.132 92 L CA 0.068 54.929 54.840 0.036 0.000 0.850 92 L CB -0.192 41.857 42.059 -0.017 0.000 0.966 92 L HN 0.195 nan 8.230 nan 0.000 0.454 93 L N 0.300 121.622 121.223 0.166 0.000 3.660 93 L HA -0.192 4.149 4.340 0.002 0.000 0.440 93 L C -0.307 176.763 176.870 0.333 0.000 1.262 93 L CA -0.378 54.620 54.840 0.263 0.000 0.837 93 L CB -1.748 40.409 42.059 0.163 0.000 1.689 93 L HN -0.030 nan 8.230 nan 0.000 0.890 94 V N 0.197 120.293 119.914 0.303 0.000 2.470 94 V HA 0.052 4.173 4.120 0.002 0.000 0.276 94 V C 1.015 177.122 176.094 0.022 0.000 1.040 94 V CA -0.115 62.228 62.300 0.072 0.000 1.008 94 V CB 1.216 32.939 31.823 -0.167 0.000 0.990 94 V HN 0.247 nan 8.190 nan 0.000 0.477 95 D N 7.501 127.879 120.400 -0.037 0.000 2.472 95 D HA 0.036 4.677 4.640 0.002 0.000 0.248 95 D C -1.399 174.759 176.300 -0.236 0.000 1.174 95 D CA -1.372 52.572 54.000 -0.094 0.000 0.883 95 D CB 1.791 42.587 40.800 -0.007 0.000 1.149 95 D HN 0.262 nan 8.370 nan 0.000 0.488 96 P HA -0.195 nan 4.420 nan 0.000 0.217 96 P C 1.071 178.429 177.300 0.097 0.000 1.151 96 P CA 1.227 64.398 63.100 0.117 0.000 0.849 96 P CB 0.069 31.884 31.700 0.192 0.000 0.787 97 H N -0.457 118.583 119.070 -0.049 0.000 2.421 97 H HA -0.088 4.469 4.556 0.002 0.000 0.298 97 H C 1.698 177.005 175.328 -0.036 0.000 1.087 97 H CA 1.550 57.594 56.048 -0.007 0.000 1.330 97 H CB -0.709 29.034 29.762 -0.031 0.000 1.388 97 H HN -0.007 nan 8.280 nan 0.000 0.526 98 N N -0.187 118.357 118.700 -0.260 0.000 2.223 98 N HA -0.140 4.601 4.740 0.002 0.000 0.185 98 N C 1.504 176.872 175.510 -0.236 0.000 1.016 98 N CA 1.034 53.867 53.050 -0.363 0.000 0.863 98 N CB -0.446 37.769 38.487 -0.453 0.000 0.983 98 N HN 0.324 nan 8.380 nan 0.000 0.429 99 F N 0.722 120.669 119.950 -0.005 0.000 2.171 99 F HA -0.110 4.418 4.527 0.002 0.000 0.300 99 F C 2.530 178.359 175.800 0.048 0.000 1.090 99 F CA 0.849 58.877 58.000 0.048 0.000 1.293 99 F CB -0.955 38.065 39.000 0.033 0.000 1.013 99 F HN 0.314 nan 8.300 nan 0.000 0.486 100 H N 0.398 119.530 119.070 0.103 0.000 2.363 100 H HA -0.058 4.499 4.556 0.002 0.000 0.301 100 H C 2.208 177.508 175.328 -0.048 0.000 1.074 100 H CA 1.338 57.402 56.048 0.027 0.000 1.354 100 H CB -0.231 29.549 29.762 0.030 0.000 1.397 100 H HN 0.238 nan 8.280 nan 0.000 0.516 101 L N -0.100 120.940 121.223 -0.305 0.000 2.079 101 L HA -0.195 4.146 4.340 0.002 0.000 0.210 101 L C 2.620 179.433 176.870 -0.095 0.000 1.081 101 L CA 1.111 55.737 54.840 -0.356 0.000 0.752 101 L CB -0.597 41.094 42.059 -0.613 0.000 0.896 101 L HN 0.220 nan 8.230 nan 0.000 0.433 102 F N 0.931 120.767 119.950 -0.190 0.000 2.206 102 F HA -0.090 4.438 4.527 0.001 0.000 0.298 102 F C 2.431 178.178 175.800 -0.090 0.000 1.090 102 F CA 0.807 58.745 58.000 -0.104 0.000 1.323 102 F CB -0.543 38.425 39.000 -0.054 0.000 1.028 102 F HN -0.019 nan 8.300 nan 0.000 0.492 103 A N 0.040 122.775 122.820 -0.141 0.000 1.908 103 A HA -0.206 4.115 4.320 0.002 0.000 0.218 103 A C 1.970 179.436 177.584 -0.196 0.000 1.181 103 A CA 2.012 53.915 52.037 -0.224 0.000 0.627 103 A CB -0.997 17.934 19.000 -0.115 0.000 0.818 103 A HN 0.377 nan 8.150 nan 0.000 0.445 104 D N -0.790 119.482 120.400 -0.212 0.000 2.218 104 D HA -0.093 4.548 4.640 0.002 0.000 0.204 104 D C 1.887 178.134 176.300 -0.088 0.000 0.976 104 D CA 1.075 54.991 54.000 -0.140 0.000 0.853 104 D CB -0.446 40.250 40.800 -0.173 0.000 0.939 104 D HN 0.467 nan 8.370 nan 0.000 0.481 105 C N 0.055 119.308 119.300 -0.078 0.000 2.486 105 C HA 0.088 4.549 4.460 0.002 0.000 0.279 105 C C 2.781 177.684 174.990 -0.145 0.000 1.302 105 C CA -0.252 58.735 59.018 -0.051 0.000 1.720 105 C CB -0.723 27.064 27.740 0.078 0.000 2.030 105 C HN 0.326 nan 8.230 nan 0.000 0.490 106 I N 0.561 120.976 120.570 -0.258 0.000 2.286 106 I HA -0.176 3.995 4.170 0.002 0.000 0.248 106 I C 2.417 178.378 176.117 -0.260 0.000 1.115 106 I CA 1.321 62.440 61.300 -0.302 0.000 1.392 106 I CB -0.500 37.254 38.000 -0.411 0.000 1.065 106 I HN 0.134 nan 8.210 nan 0.000 0.418 107 V N 0.454 120.247 119.914 -0.203 0.000 2.407 107 V HA -0.229 3.892 4.120 0.002 0.000 0.248 107 V C 2.403 178.291 176.094 -0.345 0.000 1.055 107 V CA 1.530 63.706 62.300 -0.206 0.000 1.049 107 V CB -0.248 31.530 31.823 -0.076 0.000 0.662 107 V HN 0.250 nan 8.190 nan 0.000 0.455 108 V N -0.587 119.176 119.914 -0.250 0.000 2.427 108 V HA -0.230 3.891 4.120 0.002 0.000 0.248 108 V C 2.525 178.418 176.094 -0.334 0.000 1.051 108 V CA 2.405 64.556 62.300 -0.247 0.000 1.048 108 V CB -0.855 30.883 31.823 -0.142 0.000 0.666 108 V HN 0.589 nan 8.190 nan 0.000 0.456 109 T N 0.460 114.813 114.554 -0.336 0.000 2.720 109 T HA -0.163 4.189 4.350 0.002 0.000 0.268 109 T C 1.855 176.155 174.700 -0.667 0.000 1.037 109 T CA 1.454 63.309 62.100 -0.408 0.000 1.144 109 T CB -0.281 68.394 68.868 -0.322 0.000 0.864 109 T HN 0.169 nan 8.240 nan 0.000 0.444 110 L N 0.954 121.732 121.223 -0.742 0.000 2.093 110 L HA 0.129 4.470 4.340 0.002 0.000 0.208 110 L C 2.726 178.971 176.870 -1.043 0.000 1.085 110 L CA 1.385 55.637 54.840 -0.980 0.000 0.755 110 L CB -1.131 40.390 42.059 -0.896 0.000 0.904 110 L HN 0.223 nan 8.230 nan 0.000 0.435 111 A N -1.380 120.823 122.820 -1.028 0.000 1.969 111 A HA -0.115 4.206 4.320 0.002 0.000 0.218 111 A C 2.321 179.668 177.584 -0.394 0.000 1.169 111 A CA 1.670 53.272 52.037 -0.726 0.000 0.635 111 A CB -0.697 18.061 19.000 -0.404 0.000 0.810 111 A HN 0.218 nan 8.150 nan 0.000 0.445 112 V N 0.495 120.179 119.914 -0.383 0.000 2.719 112 V HA -0.114 4.007 4.120 0.002 0.000 0.252 112 V C 1.825 177.763 176.094 -0.260 0.000 1.065 112 V CA 1.711 63.855 62.300 -0.261 0.000 1.086 112 V CB -0.564 31.125 31.823 -0.222 0.000 0.700 112 V HN 0.584 nan 8.190 nan 0.000 0.467 113 N N -0.685 117.768 118.700 -0.412 0.000 2.348 113 N HA 0.211 4.952 4.740 0.002 0.000 0.183 113 N C 0.588 175.977 175.510 -0.200 0.000 1.094 113 N CA 0.068 52.919 53.050 -0.332 0.000 0.885 113 N CB 0.662 38.769 38.487 -0.633 0.000 1.065 113 N HN 0.326 nan 8.380 nan 0.000 0.472 114 L N 1.521 122.569 121.223 -0.292 0.000 2.417 114 L HA 0.093 4.435 4.340 0.002 0.000 0.268 114 L C 1.820 178.672 176.870 -0.029 0.000 1.158 114 L CA -0.157 54.618 54.840 -0.108 0.000 0.819 114 L CB 0.993 42.974 42.059 -0.131 0.000 1.112 114 L HN -0.066 nan 8.230 nan 0.000 0.458 115 Q N 2.033 121.852 119.800 0.032 0.000 2.096 115 Q HA -0.018 4.323 4.340 0.002 0.000 0.204 115 Q C -0.020 176.004 176.000 0.041 0.000 0.982 115 Q CA 1.623 57.448 55.803 0.035 0.000 0.850 115 Q CB 0.201 28.966 28.738 0.046 0.000 0.901 115 Q HN 0.725 nan 8.270 nan 0.000 0.422 116 A N -1.295 121.566 122.820 0.068 0.000 2.515 116 A HA 0.607 4.928 4.320 0.002 0.000 0.298 116 A C -1.661 176.044 177.584 0.201 0.000 1.059 116 A CA -0.533 51.563 52.037 0.098 0.000 0.698 116 A CB 1.070 20.112 19.000 0.071 0.000 1.289 116 A HN 0.163 nan 8.150 nan 0.000 0.404 117 F N 2.362 122.297 119.950 -0.026 0.000 2.872 117 F HA 0.346 4.874 4.527 0.001 0.000 0.365 117 F C 0.781 176.583 175.800 0.004 0.000 1.296 117 F CA -0.226 57.756 58.000 -0.030 0.000 1.199 117 F CB 0.868 39.819 39.000 -0.081 0.000 1.687 117 F HN 0.714 nan 8.300 nan 0.000 0.604 118 T N 1.126 115.628 114.554 -0.086 0.000 2.813 118 T HA 0.256 4.607 4.350 0.002 0.000 0.297 118 T C -1.782 172.791 174.700 -0.211 0.000 1.036 118 T CA -1.250 60.785 62.100 -0.107 0.000 1.044 118 T CB 1.157 69.987 68.868 -0.064 0.000 0.993 118 T HN 0.181 nan 8.240 nan 0.000 0.535 119 P HA -0.072 nan 4.420 nan 0.000 0.216 119 P C 1.703 178.904 177.300 -0.165 0.000 1.150 119 P CA 0.460 63.477 63.100 -0.140 0.000 0.837 119 P CB -0.138 31.506 31.700 -0.093 0.000 0.786 120 V N -0.761 119.076 119.914 -0.129 0.000 2.358 120 V HA -0.227 3.894 4.120 0.002 0.000 0.246 120 V C 2.261 178.284 176.094 -0.118 0.000 1.047 120 V CA 2.479 64.717 62.300 -0.105 0.000 1.035 120 V CB -1.628 30.154 31.823 -0.069 0.000 0.658 120 V HN 0.199 nan 8.190 nan 0.000 0.452 121 T N -1.476 112.980 114.554 -0.162 0.000 2.777 121 T HA -0.218 4.133 4.350 0.002 0.000 0.266 121 T C 1.801 176.355 174.700 -0.243 0.000 1.040 121 T CA 1.794 63.797 62.100 -0.161 0.000 1.141 121 T CB -0.407 68.378 68.868 -0.138 0.000 0.868 121 T HN 0.705 nan 8.240 nan 0.000 0.444 122 H N -0.504 118.140 119.070 -0.711 0.000 2.352 122 H HA -0.143 4.414 4.556 0.002 0.000 0.299 122 H C 2.659 177.854 175.328 -0.223 0.000 1.097 122 H CA 1.335 56.957 56.048 -0.711 0.000 1.311 122 H CB -0.247 29.058 29.762 -0.763 0.000 1.377 122 H HN 0.416 nan 8.280 nan 0.000 0.504 123 C N 0.743 119.970 119.300 -0.123 0.000 2.413 123 C HA -0.092 4.369 4.460 0.002 0.000 0.276 123 C C 3.128 178.113 174.990 -0.008 0.000 1.236 123 C CA 1.283 60.238 59.018 -0.106 0.000 1.735 123 C CB -1.537 26.134 27.740 -0.115 0.000 2.031 123 C HN 0.750 nan 8.230 nan 0.000 0.474 124 A N -0.119 122.702 122.820 0.000 0.000 1.877 124 A HA -0.085 4.236 4.320 0.002 0.000 0.216 124 A C 2.348 180.001 177.584 0.116 0.000 1.186 124 A CA 2.368 54.428 52.037 0.039 0.000 0.620 124 A CB -0.945 18.061 19.000 0.010 0.000 0.822 124 A HN 0.487 nan 8.150 nan 0.000 0.443 125 V N 0.484 120.488 119.914 0.150 0.000 2.343 125 V HA -0.276 3.845 4.120 0.002 0.000 0.247 125 V C 2.324 178.569 176.094 0.252 0.000 1.051 125 V CA 2.531 64.981 62.300 0.250 0.000 1.036 125 V CB -0.875 31.126 31.823 0.297 0.000 0.654 125 V HN 0.772 nan 8.190 nan 0.000 0.451 126 D N -0.044 120.483 120.400 0.211 0.000 2.104 126 D HA -0.198 4.444 4.640 0.002 0.000 0.194 126 D C 2.160 178.525 176.300 0.110 0.000 0.994 126 D CA 1.192 55.289 54.000 0.161 0.000 0.830 126 D CB 0.004 40.880 40.800 0.127 0.000 0.959 126 D HN 0.177 nan 8.370 nan 0.000 0.452 127 K N -0.192 120.268 120.400 0.100 0.000 2.148 127 K HA -0.103 4.218 4.320 0.002 0.000 0.204 127 K C 2.000 178.663 176.600 0.106 0.000 1.050 127 K CA 0.478 56.811 56.287 0.076 0.000 0.942 127 K CB -0.855 31.677 32.500 0.055 0.000 0.724 127 K HN 0.315 nan 8.250 nan 0.000 0.446 128 F N 1.822 121.781 119.950 0.014 0.000 2.113 128 F HA -0.087 4.441 4.527 0.002 0.000 0.297 128 F C 1.830 177.636 175.800 0.011 0.000 1.103 128 F CA 1.139 59.144 58.000 0.009 0.000 1.248 128 F CB -0.361 38.643 39.000 0.007 0.000 0.999 128 F HN -0.138 nan 8.300 nan 0.000 0.475 129 L N 0.149 121.250 121.223 -0.203 0.000 2.141 129 L HA -0.169 4.172 4.340 0.002 0.000 0.209 129 L C 2.507 179.271 176.870 -0.178 0.000 1.094 129 L CA 1.690 56.349 54.840 -0.301 0.000 0.763 129 L CB -0.785 41.210 42.059 -0.107 0.000 0.908 129 L HN 0.278 nan 8.230 nan 0.000 0.437 130 E N 0.664 120.827 120.200 -0.061 0.000 2.106 130 E HA -0.208 4.143 4.350 0.002 0.000 0.192 130 E C 2.343 178.923 176.600 -0.032 0.000 0.984 130 E CA 0.872 57.271 56.400 -0.001 0.000 0.806 130 E CB 0.069 29.783 29.700 0.024 0.000 0.750 130 E HN 0.476 nan 8.360 nan 0.000 0.458 131 L N 0.211 121.381 121.223 -0.088 0.000 2.056 131 L HA -0.150 4.192 4.340 0.002 0.000 0.207 131 L C 2.517 179.331 176.870 -0.093 0.000 1.078 131 L CA 0.660 55.460 54.840 -0.066 0.000 0.749 131 L CB -0.288 41.743 42.059 -0.047 0.000 0.901 131 L HN 0.118 nan 8.230 nan 0.000 0.433 132 V N 0.188 119.936 119.914 -0.277 0.000 2.295 132 V HA -0.301 3.820 4.120 0.002 0.000 0.246 132 V C 2.784 178.697 176.094 -0.302 0.000 1.049 132 V CA 1.823 63.931 62.300 -0.320 0.000 1.024 132 V CB -0.928 30.609 31.823 -0.477 0.000 0.648 132 V HN 0.482 nan 8.190 nan 0.000 0.447 133 A N -0.758 121.928 122.820 -0.224 0.000 1.908 133 A HA -0.306 4.015 4.320 0.002 0.000 0.218 133 A C 2.181 179.675 177.584 -0.150 0.000 1.181 133 A CA 2.310 54.221 52.037 -0.210 0.000 0.627 133 A CB -0.852 18.192 19.000 0.074 0.000 0.818 133 A HN 0.676 nan 8.150 nan 0.000 0.445 134 Y N 0.695 120.909 120.300 -0.144 0.000 2.181 134 Y HA -0.183 4.368 4.550 0.002 0.000 0.288 134 Y C 2.266 178.070 175.900 -0.162 0.000 1.146 134 Y CA 2.158 60.199 58.100 -0.097 0.000 1.164 134 Y CB -0.016 38.401 38.460 -0.071 0.000 0.982 134 Y HN 0.323 nan 8.280 nan 0.000 0.515 135 E N 0.328 120.419 120.200 -0.182 0.000 2.152 135 E HA -0.109 4.242 4.350 0.002 0.000 0.192 135 E C 2.181 178.556 176.600 -0.376 0.000 0.983 135 E CA 1.024 57.228 56.400 -0.326 0.000 0.818 135 E CB -0.341 29.247 29.700 -0.187 0.000 0.758 135 E HN 0.554 nan 8.360 nan 0.000 0.467 136 L N 0.579 121.528 121.223 -0.457 0.000 2.478 136 L HA -0.006 4.335 4.340 0.002 0.000 0.223 136 L C 1.603 178.263 176.870 -0.349 0.000 1.140 136 L CA 0.459 54.967 54.840 -0.553 0.000 0.842 136 L CB 0.033 41.410 42.059 -1.136 0.000 0.953 136 L HN -0.058 nan 8.230 nan 0.000 0.452 137 S N -1.226 114.333 115.700 -0.236 0.000 2.540 137 S HA -0.013 4.458 4.470 0.002 0.000 0.218 137 S C 1.924 176.456 174.600 -0.113 0.000 0.977 137 S CA 0.480 58.717 58.200 0.061 0.000 0.918 137 S CB 0.328 63.669 63.200 0.235 0.000 0.806 137 S HN 0.507 nan 8.310 nan 0.000 0.496 138 S N 0.483 116.008 115.700 -0.292 0.000 2.419 138 S HA -0.147 4.324 4.470 0.002 0.000 0.235 138 S C 1.725 176.211 174.600 -0.191 0.000 1.019 138 S CA 0.875 58.896 58.200 -0.298 0.000 0.982 138 S CB -1.005 61.955 63.200 -0.401 0.000 0.789 138 S HN 0.593 nan 8.310 nan 0.000 0.490 139 C N 0.614 119.754 119.300 -0.267 0.000 2.491 139 C HA 0.165 4.626 4.460 0.002 0.000 0.277 139 C C 1.551 176.407 174.990 -0.224 0.000 1.455 139 C CA -0.091 58.771 59.018 -0.261 0.000 1.758 139 C CB -1.906 25.642 27.740 -0.321 0.000 1.745 139 C HN 0.650 nan 8.230 nan 0.000 0.558 140 Y N 0.547 120.843 120.300 -0.006 0.000 2.466 140 Y HA 0.203 4.754 4.550 0.002 0.000 0.272 140 Y C 1.571 177.467 175.900 -0.006 0.000 1.169 140 Y CA 0.177 58.279 58.100 0.004 0.000 1.285 140 Y CB -0.383 38.088 38.460 0.018 0.000 1.078 140 Y HN 0.305 nan 8.280 nan 0.000 0.523 141 R N 0.000 120.553 120.500 0.088 0.000 2.786 141 R HA 0.000 4.341 4.340 0.002 0.000 0.208 141 R CA 0.000 56.132 56.100 0.054 0.000 0.921 141 R CB 0.000 30.308 30.300 0.013 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535