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 3k8b_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKNNV KGIFTKIAGH AEEYGAETLE RMFITYPPTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVVAALIEAA NHIDDIAGTL SKLSDLHAHK LRVDPVNFKL DATA SEQUENCE LGQCFLVVVA IHHPAALTPE VHASLDKFLC AVGTVLTAKY 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 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.306 62.300 0.011 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 L N 3.638 124.876 121.223 0.024 0.000 2.638 2 L HA 0.378 4.720 4.340 0.003 0.000 0.273 2 L C 1.088 177.967 176.870 0.015 0.000 1.147 2 L CA 1.393 56.251 54.840 0.030 0.000 0.941 2 L CB -0.627 41.456 42.059 0.040 0.000 1.251 2 L HN 1.047 nan 8.230 nan 0.000 0.479 3 S N 2.332 118.041 115.700 0.015 0.000 2.608 3 S HA 0.361 4.833 4.470 0.003 0.000 0.261 3 S C 1.492 176.094 174.600 0.002 0.000 1.314 3 S CA -0.104 58.101 58.200 0.008 0.000 0.992 3 S CB 1.136 64.342 63.200 0.011 0.000 0.935 3 S HN 0.625 nan 8.310 nan 0.000 0.564 4 A N 1.382 124.201 122.820 -0.001 0.000 1.917 4 A HA 0.005 4.327 4.320 0.003 0.000 0.219 4 A C 2.407 179.988 177.584 -0.005 0.000 1.182 4 A CA 2.227 54.261 52.037 -0.006 0.000 0.633 4 A CB -1.761 17.236 19.000 -0.005 0.000 0.819 4 A HN 1.375 nan 8.150 nan 0.000 0.448 5 A N -0.368 122.453 122.820 0.002 0.000 1.929 5 A HA -0.113 4.209 4.320 0.003 0.000 0.216 5 A C 1.776 179.367 177.584 0.012 0.000 1.176 5 A CA 1.679 53.720 52.037 0.007 0.000 0.628 5 A CB -0.459 18.548 19.000 0.012 0.000 0.816 5 A HN 0.498 nan 8.150 nan 0.000 0.444 6 D N 0.174 120.583 120.400 0.015 0.000 2.078 6 D HA -0.121 4.521 4.640 0.003 0.000 0.193 6 D C 1.627 177.923 176.300 -0.006 0.000 0.990 6 D CA 1.326 55.340 54.000 0.023 0.000 0.827 6 D CB -0.405 40.416 40.800 0.036 0.000 0.975 6 D HN 0.400 nan 8.370 nan 0.000 0.451 7 K N 0.305 120.692 120.400 -0.022 0.000 2.519 7 K HA -0.027 4.295 4.320 0.003 0.000 0.196 7 K C 1.413 177.974 176.600 -0.065 0.000 1.041 7 K CA 0.490 56.741 56.287 -0.060 0.000 0.954 7 K CB 0.030 32.502 32.500 -0.048 0.000 0.774 7 K HN 0.218 nan 8.250 nan 0.000 0.480 8 N N -0.357 118.322 118.700 -0.035 0.000 2.510 8 N HA -0.000 4.742 4.740 0.003 0.000 0.186 8 N C 1.211 176.715 175.510 -0.010 0.000 1.051 8 N CA -0.107 52.927 53.050 -0.026 0.000 0.877 8 N CB 0.261 38.739 38.487 -0.016 0.000 1.183 8 N HN 0.039 nan 8.380 nan 0.000 0.443 9 N N 1.276 119.979 118.700 0.006 0.000 2.069 9 N HA -0.102 4.640 4.740 0.003 0.000 0.191 9 N C 1.753 177.291 175.510 0.048 0.000 1.031 9 N CA 0.867 53.936 53.050 0.032 0.000 0.852 9 N CB -0.498 38.019 38.487 0.049 0.000 1.018 9 N HN -0.005 nan 8.380 nan 0.000 0.423 10 V N 1.404 121.328 119.914 0.016 0.000 2.407 10 V HA -0.177 3.945 4.120 0.003 0.000 0.248 10 V C 2.063 178.160 176.094 0.005 0.000 1.055 10 V CA 1.427 63.724 62.300 -0.004 0.000 1.049 10 V CB -0.313 31.376 31.823 -0.222 0.000 0.662 10 V HN 0.341 nan 8.190 nan 0.000 0.455 11 K N 0.079 120.444 120.400 -0.058 0.000 2.148 11 K HA -0.048 4.274 4.320 0.003 0.000 0.204 11 K C 2.242 178.884 176.600 0.070 0.000 1.050 11 K CA 1.106 57.387 56.287 -0.011 0.000 0.942 11 K CB -0.558 31.909 32.500 -0.054 0.000 0.724 11 K HN 0.551 nan 8.250 nan 0.000 0.446 12 G N 2.965 111.796 108.800 0.051 0.000 2.628 12 G HA2 -0.271 3.691 3.960 0.003 0.000 0.217 12 G HA3 -0.271 3.691 3.960 0.003 0.000 0.217 12 G C 1.445 176.371 174.900 0.045 0.000 1.240 12 G CA 1.351 46.475 45.100 0.040 0.000 0.792 12 G HN 0.329 nan 8.290 nan 0.000 0.593 13 I N -2.111 118.502 120.570 0.072 0.000 2.676 13 I HA 0.168 4.340 4.170 0.003 0.000 0.259 13 I C 2.225 178.355 176.117 0.022 0.000 1.194 13 I CA 0.961 62.266 61.300 0.009 0.000 1.473 13 I CB -1.430 36.574 38.000 0.006 0.000 1.096 13 I HN 0.088 nan 8.210 nan 0.000 0.443 14 F N 2.060 122.038 119.950 0.046 0.000 2.558 14 F HA -0.044 4.485 4.527 0.003 0.000 0.298 14 F C 2.649 178.484 175.800 0.058 0.000 1.119 14 F CA 1.495 59.546 58.000 0.086 0.000 1.451 14 F CB -0.262 38.760 39.000 0.037 0.000 1.091 14 F HN 0.087 nan 8.300 nan 0.000 0.563 15 T N -1.069 113.585 114.554 0.167 0.000 3.043 15 T HA -0.084 4.268 4.350 0.003 0.000 0.263 15 T C 1.974 176.699 174.700 0.040 0.000 1.094 15 T CA 0.827 62.982 62.100 0.092 0.000 1.127 15 T CB -0.072 68.828 68.868 0.052 0.000 0.905 15 T HN 0.119 nan 8.240 nan 0.000 0.490 16 K N -0.017 120.368 120.400 -0.026 0.000 2.400 16 K HA 0.242 4.564 4.320 0.003 0.000 0.194 16 K C 0.148 176.712 176.600 -0.060 0.000 1.033 16 K CA 0.283 56.476 56.287 -0.156 0.000 1.021 16 K CB 0.241 32.494 32.500 -0.412 0.000 0.808 16 K HN 0.364 nan 8.250 nan 0.000 0.505 17 I N -0.193 120.418 120.570 0.068 0.000 2.412 17 I HA 0.277 4.449 4.170 0.003 0.000 0.296 17 I C 0.204 176.429 176.117 0.179 0.000 0.987 17 I CA -0.360 61.060 61.300 0.201 0.000 1.180 17 I CB 1.952 40.059 38.000 0.178 0.000 1.340 17 I HN 0.072 nan 8.210 nan 0.000 0.455 18 A N 4.137 127.057 122.820 0.166 0.000 3.088 18 A HA 0.174 4.496 4.320 0.003 0.000 0.163 18 A C 1.301 178.858 177.584 -0.044 0.000 1.387 18 A CA 0.517 52.602 52.037 0.081 0.000 1.739 18 A CB -0.898 18.152 19.000 0.082 0.000 1.635 18 A HN 0.680 nan 8.150 nan 0.000 0.721 19 G N -0.766 107.906 108.800 -0.214 0.000 3.383 19 G HA2 0.391 4.353 3.960 0.003 0.000 0.251 19 G HA3 0.391 4.353 3.960 0.003 0.000 0.251 19 G C 0.455 174.974 174.900 -0.635 0.000 1.203 19 G CA 0.664 45.530 45.100 -0.389 0.000 0.852 19 G HN 0.586 nan 8.290 nan 0.000 0.531 20 H N -0.745 118.176 119.070 -0.250 0.000 3.078 20 H HA 0.314 4.872 4.556 0.003 0.000 0.263 20 H C 2.080 177.176 175.328 -0.388 0.000 1.177 20 H CA 0.220 55.954 56.048 -0.522 0.000 1.128 20 H CB 0.609 29.712 29.762 -1.097 0.000 1.623 20 H HN 0.317 nan 8.280 nan 0.000 0.592 21 A N 2.191 124.972 122.820 -0.065 0.000 1.849 21 A HA -0.230 4.091 4.320 0.003 0.000 0.217 21 A C 2.326 179.936 177.584 0.045 0.000 1.202 21 A CA 1.972 54.039 52.037 0.049 0.000 0.629 21 A CB -0.243 18.797 19.000 0.067 0.000 0.834 21 A HN 0.431 nan 8.150 nan 0.000 0.447 22 E N 0.136 120.337 120.200 0.001 0.000 2.130 22 E HA -0.291 4.061 4.350 0.003 0.000 0.196 22 E C 1.864 178.467 176.600 0.006 0.000 0.998 22 E CA 1.612 58.015 56.400 0.004 0.000 0.806 22 E CB -0.642 29.049 29.700 -0.016 0.000 0.738 22 E HN 0.876 nan 8.360 nan 0.000 0.459 23 E N 0.317 120.497 120.200 -0.035 0.000 2.046 23 E HA -0.124 4.228 4.350 0.003 0.000 0.190 23 E C 2.062 178.738 176.600 0.126 0.000 0.982 23 E CA 0.575 56.967 56.400 -0.012 0.000 0.800 23 E CB -0.152 29.483 29.700 -0.108 0.000 0.756 23 E HN 0.465 nan 8.360 nan 0.000 0.449 24 Y N -0.169 120.119 120.300 -0.020 0.000 2.314 24 Y HA -0.033 4.519 4.550 0.004 0.000 0.293 24 Y C 2.455 178.387 175.900 0.052 0.000 1.129 24 Y CA 0.074 58.157 58.100 -0.029 0.000 1.201 24 Y CB -0.049 38.381 38.460 -0.050 0.000 0.999 24 Y HN 0.237 nan 8.280 nan 0.000 0.541 25 G N 0.449 109.391 108.800 0.237 0.000 2.480 25 G HA2 -0.323 3.639 3.960 0.003 0.000 0.216 25 G HA3 -0.323 3.639 3.960 0.003 0.000 0.216 25 G C 1.836 176.778 174.900 0.071 0.000 1.200 25 G CA 1.112 46.303 45.100 0.151 0.000 0.782 25 G HN 0.429 nan 8.290 nan 0.000 0.554 26 A N 0.149 123.001 122.820 0.053 0.000 1.969 26 A HA 0.037 4.359 4.320 0.003 0.000 0.218 26 A C 2.160 179.750 177.584 0.011 0.000 1.169 26 A CA 1.917 53.965 52.037 0.018 0.000 0.635 26 A CB -0.346 18.658 19.000 0.008 0.000 0.810 26 A HN 0.481 nan 8.150 nan 0.000 0.445 27 E N -0.190 120.041 120.200 0.052 0.000 2.107 27 E HA -0.156 4.196 4.350 0.003 0.000 0.191 27 E C 2.172 178.773 176.600 0.002 0.000 0.982 27 E CA 1.577 58.007 56.400 0.050 0.000 0.809 27 E CB -0.141 29.619 29.700 0.100 0.000 0.756 27 E HN 0.757 nan 8.360 nan 0.000 0.459 28 T N -0.579 113.983 114.554 0.013 0.000 2.746 28 T HA -0.152 4.200 4.350 0.003 0.000 0.267 28 T C 2.008 176.636 174.700 -0.119 0.000 1.039 28 T CA 1.152 63.251 62.100 -0.002 0.000 1.142 28 T CB -0.401 68.539 68.868 0.119 0.000 0.866 28 T HN 0.135 nan 8.240 nan 0.000 0.444 29 L N 0.437 121.532 121.223 -0.214 0.000 2.179 29 L HA 0.096 4.438 4.340 0.003 0.000 0.208 29 L C 3.058 179.480 176.870 -0.746 0.000 1.096 29 L CA 1.216 55.706 54.840 -0.583 0.000 0.779 29 L CB -0.440 41.299 42.059 -0.533 0.000 0.922 29 L HN 0.335 nan 8.230 nan 0.000 0.443 30 E N 0.100 120.141 120.200 -0.264 0.000 2.072 30 E HA -0.170 4.181 4.350 0.003 0.000 0.191 30 E C 2.305 178.882 176.600 -0.039 0.000 0.985 30 E CA 0.811 57.185 56.400 -0.044 0.000 0.801 30 E CB -0.015 29.729 29.700 0.074 0.000 0.750 30 E HN 0.454 nan 8.360 nan 0.000 0.452 31 R N 0.427 120.883 120.500 -0.074 0.000 2.075 31 R HA -0.060 4.282 4.340 0.003 0.000 0.232 31 R C 2.429 178.682 176.300 -0.079 0.000 1.126 31 R CA 1.135 57.194 56.100 -0.068 0.000 0.963 31 R CB -0.304 29.955 30.300 -0.068 0.000 0.858 31 R HN 0.196 nan 8.270 nan 0.000 0.435 32 M N 0.292 119.833 119.600 -0.100 0.000 2.065 32 M HA -0.181 4.301 4.480 0.003 0.000 0.259 32 M C 1.367 177.754 176.300 0.144 0.000 1.071 32 M CA 1.870 57.187 55.300 0.028 0.000 1.109 32 M CB -0.073 32.456 32.600 -0.119 0.000 1.313 32 M HN 0.007 nan 8.290 nan 0.000 0.408 33 F N -0.214 119.800 119.950 0.107 0.000 2.408 33 F HA -0.094 4.434 4.527 0.003 0.000 0.300 33 F C 2.178 178.019 175.800 0.068 0.000 1.090 33 F CA 0.945 59.002 58.000 0.095 0.000 1.427 33 F CB -0.917 38.116 39.000 0.055 0.000 1.070 33 F HN 0.267 nan 8.300 nan 0.000 0.549 34 I N -1.691 118.986 120.570 0.178 0.000 3.300 34 I HA -0.111 4.061 4.170 0.003 0.000 0.279 34 I C 2.087 178.194 176.117 -0.017 0.000 1.172 34 I CA 0.620 61.969 61.300 0.082 0.000 1.431 34 I CB -0.175 37.856 38.000 0.052 0.000 1.240 34 I HN -0.143 nan 8.210 nan 0.000 0.453 35 T N 0.908 115.376 114.554 -0.144 0.000 2.833 35 T HA -0.127 4.224 4.350 0.003 0.000 0.269 35 T C -0.380 174.048 174.700 -0.453 0.000 1.054 35 T CA 1.466 63.348 62.100 -0.362 0.000 1.135 35 T CB -0.290 68.260 68.868 -0.529 0.000 0.869 35 T HN 0.343 nan 8.240 nan 0.000 0.466 36 Y N -0.638 119.708 120.300 0.077 0.000 2.681 36 Y HA 0.365 4.917 4.550 0.003 0.000 0.347 36 Y C -2.324 173.662 175.900 0.144 0.000 1.029 36 Y CA -2.750 55.408 58.100 0.097 0.000 1.279 36 Y CB 1.173 39.689 38.460 0.095 0.000 1.096 36 Y HN -0.034 nan 8.280 nan 0.000 0.580 37 P HA -0.168 nan 4.420 nan 0.000 0.214 37 P C -1.072 176.344 177.300 0.193 0.000 1.163 37 P CA 1.718 64.931 63.100 0.189 0.000 0.889 37 P CB -0.787 30.983 31.700 0.117 0.000 0.790 38 P HA -0.125 nan 4.420 nan 0.000 0.231 38 P C 1.023 178.441 177.300 0.197 0.000 1.158 38 P CA 1.600 64.781 63.100 0.134 0.000 0.763 38 P CB -0.962 30.800 31.700 0.104 0.000 0.805 39 T N -3.235 111.512 114.554 0.322 0.000 3.163 39 T HA 0.012 4.364 4.350 0.003 0.000 0.260 39 T C 1.529 176.575 174.700 0.576 0.000 1.156 39 T CA 0.630 63.028 62.100 0.497 0.000 1.072 39 T CB -0.580 68.575 68.868 0.478 0.000 0.937 39 T HN 0.208 nan 8.240 nan 0.000 0.528 40 K N 1.235 121.798 120.400 0.271 0.000 2.365 40 K HA 0.023 4.345 4.320 0.003 0.000 0.197 40 K C 2.486 179.098 176.600 0.020 0.000 1.042 40 K CA 1.144 57.413 56.287 -0.030 0.000 0.987 40 K CB -0.150 32.247 32.500 -0.172 0.000 0.779 40 K HN 0.609 nan 8.250 nan 0.000 0.484 41 T N -1.635 112.903 114.554 -0.026 0.000 3.007 41 T HA -0.135 4.217 4.350 0.003 0.000 0.270 41 T C 1.451 175.966 174.700 -0.307 0.000 1.107 41 T CA 0.846 62.823 62.100 -0.205 0.000 1.118 41 T CB -0.296 68.367 68.868 -0.341 0.000 0.889 41 T HN 0.154 nan 8.240 nan 0.000 0.506 42 Y N 0.146 120.405 120.300 -0.068 0.000 2.511 42 Y HA 0.405 4.956 4.550 0.003 0.000 0.279 42 Y C 0.423 175.986 175.900 -0.562 0.000 1.157 42 Y CA -0.761 57.160 58.100 -0.298 0.000 1.300 42 Y CB 0.018 38.265 38.460 -0.355 0.000 1.052 42 Y HN 0.251 nan 8.280 nan 0.000 0.529 43 F N 0.242 120.151 119.950 -0.069 0.000 2.597 43 F HA 0.344 4.873 4.527 0.003 0.000 0.336 43 F C -1.894 173.784 175.800 -0.203 0.000 1.432 43 F CA -2.186 55.606 58.000 -0.346 0.000 1.120 43 F CB 0.674 39.261 39.000 -0.688 0.000 1.253 43 F HN -0.119 nan 8.300 nan 0.000 0.546 44 P HA -0.175 nan 4.420 nan 0.000 0.220 44 P C 1.608 179.037 177.300 0.216 0.000 1.152 44 P CA 1.545 64.725 63.100 0.133 0.000 0.812 44 P CB -0.157 31.592 31.700 0.082 0.000 0.792 45 H N -1.046 118.098 119.070 0.122 0.000 2.492 45 H HA -0.027 4.531 4.556 0.003 0.000 0.296 45 H C 0.420 175.949 175.328 0.335 0.000 1.095 45 H CA 0.191 56.359 56.048 0.200 0.000 1.281 45 H CB -1.798 28.088 29.762 0.207 0.000 1.374 45 H HN 0.177 nan 8.280 nan 0.000 0.545 46 F N 2.072 121.851 119.950 -0.285 0.000 2.404 46 F HA 0.113 4.642 4.527 0.004 0.000 0.345 46 F C 0.588 176.318 175.800 -0.117 0.000 1.110 46 F CA -1.281 56.588 58.000 -0.218 0.000 1.130 46 F CB 0.993 39.843 39.000 -0.250 0.000 1.129 46 F HN -0.037 nan 8.300 nan 0.000 0.500 47 D N 5.053 125.444 120.400 -0.015 0.000 2.389 47 D HA 0.046 4.687 4.640 0.003 0.000 0.263 47 D C 0.198 176.495 176.300 -0.006 0.000 1.255 47 D CA 0.491 54.476 54.000 -0.026 0.000 0.914 47 D CB 0.531 41.290 40.800 -0.068 0.000 1.116 47 D HN 0.454 nan 8.370 nan 0.000 0.502 48 L N 2.900 124.124 121.223 0.002 0.000 2.872 48 L HA 0.132 4.474 4.340 0.003 0.000 0.245 48 L C 0.829 177.730 176.870 0.052 0.000 1.211 48 L CA -0.442 54.401 54.840 0.006 0.000 1.013 48 L CB -0.236 41.737 42.059 -0.143 0.000 1.326 48 L HN 0.288 nan 8.230 nan 0.000 0.525 49 S N -1.559 114.166 115.700 0.042 0.000 2.564 49 S HA 0.060 4.532 4.470 0.003 0.000 0.278 49 S C 0.150 174.808 174.600 0.096 0.000 1.333 49 S CA -0.461 57.780 58.200 0.069 0.000 1.048 49 S CB 0.454 63.681 63.200 0.045 0.000 0.900 49 S HN 0.429 nan 8.310 nan 0.000 0.505 50 H N 2.495 121.589 119.070 0.041 0.000 3.152 50 H HA 0.244 4.802 4.556 0.003 0.000 0.319 50 H C 1.524 176.873 175.328 0.035 0.000 0.994 50 H CA 1.686 57.761 56.048 0.045 0.000 1.370 50 H CB -0.442 29.341 29.762 0.034 0.000 1.322 50 H HN 1.386 nan 8.280 nan 0.000 0.590 51 G N 4.341 112.793 108.800 -0.580 0.000 2.393 51 G HA2 -0.260 3.702 3.960 0.003 0.000 0.299 51 G HA3 -0.260 3.702 3.960 0.003 0.000 0.299 51 G C -0.042 174.741 174.900 -0.196 0.000 0.990 51 G CA 0.583 45.404 45.100 -0.466 0.000 1.118 51 G HN 0.979 nan 8.290 nan 0.000 0.513 52 S N -1.030 114.602 115.700 -0.114 0.000 2.578 52 S HA 0.806 5.277 4.470 0.003 0.000 0.283 52 S C 1.688 176.234 174.600 -0.090 0.000 1.195 52 S CA 0.290 58.442 58.200 -0.081 0.000 1.050 52 S CB 2.117 65.279 63.200 -0.063 0.000 1.012 52 S HN 1.664 nan 8.310 nan 0.000 0.511 53 A N 1.916 124.681 122.820 -0.091 0.000 1.896 53 A HA -0.267 4.055 4.320 0.003 0.000 0.220 53 A C 2.181 179.695 177.584 -0.117 0.000 1.206 53 A CA 2.237 54.221 52.037 -0.089 0.000 0.647 53 A CB -1.368 17.582 19.000 -0.083 0.000 0.828 53 A HN 0.942 nan 8.150 nan 0.000 0.455 54 Q N -0.833 118.826 119.800 -0.236 0.000 2.224 54 Q HA -0.030 4.312 4.340 0.003 0.000 0.203 54 Q C 2.044 177.922 176.000 -0.203 0.000 0.970 54 Q CA 1.202 56.742 55.803 -0.439 0.000 0.865 54 Q CB -0.269 27.795 28.738 -1.124 0.000 0.922 54 Q HN 0.779 nan 8.270 nan 0.000 0.445 55 I N 0.816 121.358 120.570 -0.047 0.000 2.193 55 I HA -0.231 3.941 4.170 0.003 0.000 0.240 55 I C 2.130 178.306 176.117 0.097 0.000 1.084 55 I CA 1.115 62.502 61.300 0.146 0.000 1.365 55 I CB -0.288 37.783 38.000 0.118 0.000 1.064 55 I HN 0.151 nan 8.210 nan 0.000 0.410 56 K N 0.956 121.368 120.400 0.020 0.000 2.097 56 K HA -0.104 4.218 4.320 0.003 0.000 0.206 56 K C 2.135 178.758 176.600 0.037 0.000 1.049 56 K CA 1.534 57.827 56.287 0.010 0.000 0.933 56 K CB -0.421 32.064 32.500 -0.025 0.000 0.717 56 K HN 0.418 nan 8.250 nan 0.000 0.442 57 G N 0.428 109.256 108.800 0.048 0.000 2.394 57 G HA2 -0.273 3.689 3.960 0.003 0.000 0.215 57 G HA3 -0.273 3.689 3.960 0.003 0.000 0.215 57 G C 1.346 176.344 174.900 0.162 0.000 1.165 57 G CA 1.058 46.203 45.100 0.076 0.000 0.784 57 G HN 0.411 nan 8.290 nan 0.000 0.535 58 H N 0.178 119.331 119.070 0.138 0.000 2.497 58 H HA 0.186 4.744 4.556 0.003 0.000 0.282 58 H C 2.489 177.934 175.328 0.194 0.000 1.003 58 H CA 1.308 57.495 56.048 0.232 0.000 1.307 58 H CB -0.360 29.671 29.762 0.448 0.000 1.437 58 H HN 0.174 nan 8.280 nan 0.000 0.544 59 G N 0.852 109.631 108.800 -0.034 0.000 2.422 59 G HA2 -0.302 3.660 3.960 0.003 0.000 0.218 59 G HA3 -0.302 3.660 3.960 0.003 0.000 0.218 59 G C 1.679 176.575 174.900 -0.006 0.000 1.146 59 G CA 0.650 45.706 45.100 -0.072 0.000 0.769 59 G HN 0.427 nan 8.290 nan 0.000 0.547 60 K N 0.227 120.647 120.400 0.034 0.000 2.209 60 K HA -0.095 4.227 4.320 0.003 0.000 0.204 60 K C 2.353 178.992 176.600 0.065 0.000 1.048 60 K CA 0.939 57.257 56.287 0.052 0.000 0.940 60 K CB 0.001 32.532 32.500 0.052 0.000 0.729 60 K HN 0.126 nan 8.250 nan 0.000 0.451 61 K N 0.188 120.628 120.400 0.067 0.000 2.044 61 K HA -0.039 4.283 4.320 0.003 0.000 0.204 61 K C 2.158 178.803 176.600 0.075 0.000 1.049 61 K CA 0.732 57.081 56.287 0.103 0.000 0.945 61 K CB -0.465 32.160 32.500 0.208 0.000 0.724 61 K HN -0.019 nan 8.250 nan 0.000 0.440 62 V N 1.682 121.588 119.914 -0.013 0.000 2.287 62 V HA -0.223 3.899 4.120 0.003 0.000 0.248 62 V C 2.542 178.663 176.094 0.044 0.000 1.053 62 V CA 1.609 63.902 62.300 -0.011 0.000 1.027 62 V CB -0.418 31.335 31.823 -0.117 0.000 0.646 62 V HN -0.018 nan 8.190 nan 0.000 0.447 63 V N -0.005 119.958 119.914 0.081 0.000 2.379 63 V HA -0.177 3.944 4.120 0.003 0.000 0.245 63 V C 2.686 178.891 176.094 0.185 0.000 1.044 63 V CA 1.691 64.090 62.300 0.166 0.000 1.036 63 V CB -1.109 30.850 31.823 0.227 0.000 0.664 63 V HN 0.554 nan 8.190 nan 0.000 0.453 64 A N 0.117 123.018 122.820 0.136 0.000 1.986 64 A HA -0.202 4.120 4.320 0.003 0.000 0.220 64 A C 2.345 179.997 177.584 0.114 0.000 1.171 64 A CA 2.331 54.441 52.037 0.122 0.000 0.640 64 A CB -0.625 18.431 19.000 0.094 0.000 0.811 64 A HN 0.595 nan 8.150 nan 0.000 0.451 65 A N -0.773 122.109 122.820 0.104 0.000 1.930 65 A HA 0.186 4.508 4.320 0.003 0.000 0.215 65 A C 2.132 179.768 177.584 0.087 0.000 1.176 65 A CA 1.060 53.147 52.037 0.084 0.000 0.632 65 A CB -0.396 18.652 19.000 0.081 0.000 0.819 65 A HN 0.447 nan 8.150 nan 0.000 0.445 66 L N -0.542 120.751 121.223 0.117 0.000 2.005 66 L HA -0.137 4.205 4.340 0.003 0.000 0.207 66 L C 2.375 179.334 176.870 0.147 0.000 1.072 66 L CA 1.407 56.352 54.840 0.175 0.000 0.744 66 L CB -0.471 41.737 42.059 0.249 0.000 0.895 66 L HN 0.335 nan 8.230 nan 0.000 0.433 67 I N -0.693 120.033 120.570 0.259 0.000 2.614 67 I HA -0.223 3.949 4.170 0.003 0.000 0.258 67 I C 2.504 178.647 176.117 0.043 0.000 1.189 67 I CA 0.916 62.314 61.300 0.164 0.000 1.462 67 I CB -0.177 38.022 38.000 0.331 0.000 1.092 67 I HN 0.318 nan 8.210 nan 0.000 0.442 68 E N 0.956 121.206 120.200 0.084 0.000 2.318 68 E HA -0.013 4.339 4.350 0.003 0.000 0.193 68 E C 2.121 178.790 176.600 0.115 0.000 0.998 68 E CA 0.710 57.172 56.400 0.103 0.000 0.859 68 E CB 0.322 30.069 29.700 0.078 0.000 0.812 68 E HN 0.441 nan 8.360 nan 0.000 0.492 69 A N 0.565 123.439 122.820 0.091 0.000 2.067 69 A HA 0.138 4.460 4.320 0.003 0.000 0.217 69 A C 2.149 179.762 177.584 0.049 0.000 1.156 69 A CA 1.072 53.189 52.037 0.134 0.000 0.683 69 A CB -0.096 19.024 19.000 0.201 0.000 0.808 69 A HN 0.222 nan 8.150 nan 0.000 0.455 70 A N -0.462 122.246 122.820 -0.186 0.000 2.169 70 A HA 0.021 4.343 4.320 0.003 0.000 0.212 70 A C 1.689 179.116 177.584 -0.261 0.000 1.153 70 A CA 1.086 52.815 52.037 -0.514 0.000 0.756 70 A CB -0.227 18.219 19.000 -0.923 0.000 0.813 70 A HN 0.470 nan 8.150 nan 0.000 0.471 71 N N -0.819 117.820 118.700 -0.101 0.000 2.463 71 N HA 0.044 4.786 4.740 0.003 0.000 0.183 71 N C -0.428 174.936 175.510 -0.244 0.000 1.064 71 N CA 0.577 53.554 53.050 -0.122 0.000 0.879 71 N CB 0.038 38.495 38.487 -0.049 0.000 1.148 71 N HN 0.565 nan 8.380 nan 0.000 0.451 72 H N 0.206 119.249 119.070 -0.046 0.000 2.369 72 H HA 0.325 4.883 4.556 0.003 0.000 0.228 72 H C 0.816 176.131 175.328 -0.022 0.000 1.548 72 H CA -0.127 55.905 56.048 -0.027 0.000 1.275 72 H CB 0.746 30.501 29.762 -0.012 0.000 1.549 72 H HN 0.069 nan 8.280 nan 0.000 0.542 73 I N -0.379 120.204 120.570 0.021 0.000 3.854 73 I HA -0.037 4.135 4.170 0.003 0.000 0.312 73 I C 0.726 176.852 176.117 0.015 0.000 1.273 73 I CA 0.469 61.769 61.300 0.000 0.000 1.298 73 I CB 0.499 38.443 38.000 -0.093 0.000 1.071 73 I HN 0.327 nan 8.210 nan 0.000 0.428 74 D N 0.716 121.122 120.400 0.010 0.000 2.103 74 D HA -0.127 4.514 4.640 0.003 0.000 0.199 74 D C 0.584 176.897 176.300 0.022 0.000 0.978 74 D CA 1.222 55.228 54.000 0.010 0.000 0.829 74 D CB -0.137 40.664 40.800 0.002 0.000 0.981 74 D HN 0.235 nan 8.370 nan 0.000 0.464 75 D N -0.208 120.214 120.400 0.037 0.000 2.485 75 D HA 0.211 4.853 4.640 0.003 0.000 0.256 75 D C 0.932 177.255 176.300 0.038 0.000 1.141 75 D CA -0.236 53.783 54.000 0.031 0.000 0.942 75 D CB -0.002 40.818 40.800 0.033 0.000 1.003 75 D HN -0.029 nan 8.370 nan 0.000 0.507 76 I N 1.449 122.038 120.570 0.031 0.000 2.439 76 I HA -0.115 4.057 4.170 0.003 0.000 0.251 76 I C 2.210 178.322 176.117 -0.010 0.000 1.139 76 I CA 0.641 61.961 61.300 0.032 0.000 1.438 76 I CB 0.202 38.231 38.000 0.048 0.000 1.085 76 I HN 0.384 nan 8.210 nan 0.000 0.427 77 A N 0.504 123.310 122.820 -0.024 0.000 1.930 77 A HA -0.073 4.249 4.320 0.003 0.000 0.217 77 A C 2.385 179.951 177.584 -0.030 0.000 1.175 77 A CA 1.623 53.635 52.037 -0.041 0.000 0.627 77 A CB -1.244 17.731 19.000 -0.043 0.000 0.815 77 A HN 0.437 nan 8.150 nan 0.000 0.443 78 G N -1.508 107.282 108.800 -0.017 0.000 2.443 78 G HA2 -0.119 3.843 3.960 0.003 0.000 0.219 78 G HA3 -0.119 3.843 3.960 0.003 0.000 0.219 78 G C 1.574 176.456 174.900 -0.031 0.000 1.131 78 G CA 1.692 46.781 45.100 -0.018 0.000 0.775 78 G HN 0.521 nan 8.290 nan 0.000 0.547 79 T N -0.434 114.102 114.554 -0.031 0.000 3.057 79 T HA 0.245 4.597 4.350 0.003 0.000 0.254 79 T C 1.559 176.235 174.700 -0.041 0.000 1.094 79 T CA 0.159 62.223 62.100 -0.061 0.000 1.088 79 T CB -0.082 68.747 68.868 -0.065 0.000 0.934 79 T HN 0.145 nan 8.240 nan 0.000 0.497 80 L N 1.274 122.479 121.223 -0.029 0.000 3.267 80 L HA 0.307 4.649 4.340 0.003 0.000 0.289 80 L C 2.115 178.973 176.870 -0.019 0.000 1.260 80 L CA 0.021 54.848 54.840 -0.021 0.000 1.034 80 L CB 0.377 42.412 42.059 -0.040 0.000 1.413 80 L HN 0.203 nan 8.230 nan 0.000 0.594 81 S N 0.489 116.176 115.700 -0.022 0.000 2.368 81 S HA -0.251 4.221 4.470 0.003 0.000 0.225 81 S C 1.897 176.497 174.600 0.000 0.000 1.030 81 S CA 1.433 59.621 58.200 -0.020 0.000 0.999 81 S CB -0.303 62.884 63.200 -0.022 0.000 0.844 81 S HN 0.602 nan 8.310 nan 0.000 0.459 82 K N 1.776 122.182 120.400 0.010 0.000 2.280 82 K HA -0.016 4.306 4.320 0.003 0.000 0.202 82 K C 1.469 178.103 176.600 0.058 0.000 1.047 82 K CA 1.228 57.530 56.287 0.024 0.000 0.942 82 K CB -0.549 31.963 32.500 0.021 0.000 0.739 82 K HN 0.471 nan 8.250 nan 0.000 0.457 83 L N 1.020 122.295 121.223 0.087 0.000 2.629 83 L HA 0.158 4.500 4.340 0.003 0.000 0.230 83 L C 1.553 178.563 176.870 0.232 0.000 1.151 83 L CA -0.309 54.653 54.840 0.203 0.000 0.924 83 L CB 0.478 42.684 42.059 0.246 0.000 1.137 83 L HN 0.105 nan 8.230 nan 0.000 0.457 84 S N -0.306 115.448 115.700 0.091 0.000 2.444 84 S HA -0.063 4.409 4.470 0.003 0.000 0.223 84 S C 1.388 176.034 174.600 0.076 0.000 1.054 84 S CA 0.470 58.694 58.200 0.040 0.000 0.947 84 S CB 0.087 63.267 63.200 -0.033 0.000 0.850 84 S HN 0.437 nan 8.310 nan 0.000 0.527 85 D N 2.081 122.517 120.400 0.059 0.000 2.154 85 D HA -0.172 4.470 4.640 0.003 0.000 0.190 85 D C 1.895 178.262 176.300 0.111 0.000 1.003 85 D CA 0.943 54.985 54.000 0.070 0.000 0.849 85 D CB -0.693 40.117 40.800 0.017 0.000 0.942 85 D HN 0.224 nan 8.370 nan 0.000 0.446 86 L N 0.209 121.479 121.223 0.079 0.000 1.961 86 L HA -0.195 4.147 4.340 0.003 0.000 0.210 86 L C 2.364 179.248 176.870 0.022 0.000 1.072 86 L CA 1.916 56.769 54.840 0.022 0.000 0.749 86 L CB -0.539 41.490 42.059 -0.049 0.000 0.889 86 L HN 0.020 nan 8.230 nan 0.000 0.432 87 H N -1.210 117.907 119.070 0.078 0.000 2.423 87 H HA 0.030 4.588 4.556 0.003 0.000 0.297 87 H C 1.899 177.297 175.328 0.116 0.000 1.075 87 H CA 1.301 57.412 56.048 0.105 0.000 1.342 87 H CB -0.036 29.854 29.762 0.213 0.000 1.395 87 H HN 0.532 nan 8.280 nan 0.000 0.530 88 A N -0.834 122.113 122.820 0.211 0.000 1.920 88 A HA -0.027 4.295 4.320 0.003 0.000 0.209 88 A C 1.899 179.700 177.584 0.361 0.000 1.229 88 A CA 1.008 53.156 52.037 0.186 0.000 0.671 88 A CB -0.344 18.602 19.000 -0.089 0.000 0.886 88 A HN 0.479 nan 8.150 nan 0.000 0.461 89 H N -0.285 118.898 119.070 0.188 0.000 2.370 89 H HA 0.164 4.721 4.556 0.003 0.000 0.304 89 H C 1.961 177.341 175.328 0.086 0.000 1.055 89 H CA 1.789 57.928 56.048 0.152 0.000 1.373 89 H CB 0.125 29.946 29.762 0.099 0.000 1.423 89 H HN 0.355 nan 8.280 nan 0.000 0.533 90 K N 0.045 120.542 120.400 0.163 0.000 2.020 90 K HA 0.053 4.375 4.320 0.003 0.000 0.206 90 K C 1.940 178.542 176.600 0.003 0.000 1.038 90 K CA 1.240 57.568 56.287 0.067 0.000 0.947 90 K CB 0.098 32.636 32.500 0.064 0.000 0.744 90 K HN 0.215 nan 8.250 nan 0.000 0.442 91 L N 0.499 121.728 121.223 0.010 0.000 2.554 91 L HA 0.128 4.470 4.340 0.003 0.000 0.226 91 L C 0.059 176.986 176.870 0.096 0.000 1.137 91 L CA -0.093 54.751 54.840 0.007 0.000 0.863 91 L CB -0.307 41.710 42.059 -0.070 0.000 0.985 91 L HN 0.134 nan 8.230 nan 0.000 0.451 92 R N 0.276 120.847 120.500 0.118 0.000 3.225 92 R HA -0.140 4.202 4.340 0.003 0.000 0.245 92 R C -0.640 175.795 176.300 0.225 0.000 0.928 92 R CA 0.193 56.400 56.100 0.178 0.000 0.632 92 R CB -2.208 28.150 30.300 0.096 0.000 1.038 92 R HN 0.044 nan 8.270 nan 0.000 0.461 93 V N 1.309 121.317 119.914 0.157 0.000 2.485 93 V HA -0.010 4.112 4.120 0.003 0.000 0.287 93 V C 1.073 177.243 176.094 0.126 0.000 1.022 93 V CA -0.163 62.113 62.300 -0.041 0.000 1.067 93 V CB 0.919 32.618 31.823 -0.206 0.000 0.967 93 V HN 0.308 nan 8.190 nan 0.000 0.479 94 D N 7.360 127.823 120.400 0.105 0.000 2.488 94 D HA 0.049 4.691 4.640 0.003 0.000 0.238 94 D C -1.430 174.960 176.300 0.151 0.000 1.138 94 D CA -1.579 52.513 54.000 0.152 0.000 0.873 94 D CB 1.760 42.652 40.800 0.154 0.000 1.183 94 D HN 0.241 nan 8.370 nan 0.000 0.458 95 P HA -0.152 nan 4.420 nan 0.000 0.219 95 P C 1.429 178.822 177.300 0.155 0.000 1.146 95 P CA 1.021 64.253 63.100 0.220 0.000 0.808 95 P CB -0.001 31.761 31.700 0.102 0.000 0.779 96 V N -2.846 117.114 119.914 0.077 0.000 2.867 96 V HA -0.238 3.884 4.120 0.003 0.000 0.260 96 V C 1.551 177.618 176.094 -0.045 0.000 1.099 96 V CA 1.975 64.287 62.300 0.020 0.000 1.122 96 V CB -1.897 29.934 31.823 0.014 0.000 0.708 96 V HN 0.093 nan 8.190 nan 0.000 0.490 97 N N -0.029 118.624 118.700 -0.079 0.000 2.300 97 N HA 0.112 4.854 4.740 0.003 0.000 0.179 97 N C 1.517 176.872 175.510 -0.259 0.000 1.016 97 N CA 1.221 54.140 53.050 -0.219 0.000 0.876 97 N CB -0.270 38.000 38.487 -0.361 0.000 0.979 97 N HN 0.504 nan 8.380 nan 0.000 0.432 98 F N 1.691 121.569 119.950 -0.120 0.000 2.186 98 F HA -0.029 4.500 4.527 0.003 0.000 0.299 98 F C 2.124 177.865 175.800 -0.098 0.000 1.090 98 F CA 0.921 58.847 58.000 -0.123 0.000 1.307 98 F CB -0.132 38.779 39.000 -0.150 0.000 1.019 98 F HN -0.120 nan 8.300 nan 0.000 0.489 99 K N 0.567 121.014 120.400 0.079 0.000 2.015 99 K HA -0.222 4.100 4.320 0.003 0.000 0.216 99 K C 1.981 178.569 176.600 -0.020 0.000 1.052 99 K CA 1.874 58.174 56.287 0.021 0.000 0.937 99 K CB -0.696 31.801 32.500 -0.006 0.000 0.719 99 K HN 0.249 nan 8.250 nan 0.000 0.446 100 L N 0.552 121.690 121.223 -0.141 0.000 2.083 100 L HA -0.187 4.155 4.340 0.003 0.000 0.209 100 L C 2.441 179.308 176.870 -0.005 0.000 1.083 100 L CA 0.491 55.167 54.840 -0.274 0.000 0.752 100 L CB -0.507 41.095 42.059 -0.762 0.000 0.899 100 L HN 0.225 nan 8.230 nan 0.000 0.433 101 L N 0.580 121.787 121.223 -0.027 0.000 2.044 101 L HA 0.016 4.358 4.340 0.003 0.000 0.205 101 L C 2.424 179.348 176.870 0.090 0.000 1.075 101 L CA 2.087 56.942 54.840 0.025 0.000 0.747 101 L CB -1.534 40.496 42.059 -0.049 0.000 0.903 101 L HN 0.133 nan 8.230 nan 0.000 0.435 102 G N -0.674 108.172 108.800 0.076 0.000 2.681 102 G HA2 -0.477 3.485 3.960 0.003 0.000 0.220 102 G HA3 -0.477 3.485 3.960 0.003 0.000 0.220 102 G C 1.430 176.419 174.900 0.149 0.000 1.210 102 G CA 1.291 46.460 45.100 0.116 0.000 0.783 102 G HN 0.528 nan 8.290 nan 0.000 0.609 103 Q N -0.094 119.783 119.800 0.127 0.000 2.118 103 Q HA -0.211 4.131 4.340 0.003 0.000 0.211 103 Q C 2.494 178.556 176.000 0.104 0.000 0.998 103 Q CA 2.513 58.394 55.803 0.129 0.000 0.872 103 Q CB -1.039 27.814 28.738 0.193 0.000 0.925 103 Q HN 0.487 nan 8.270 nan 0.000 0.414 104 C N -0.647 118.734 119.300 0.135 0.000 2.462 104 C HA -0.043 4.418 4.460 0.003 0.000 0.278 104 C C 2.372 177.393 174.990 0.052 0.000 1.253 104 C CA 0.587 59.653 59.018 0.079 0.000 1.713 104 C CB -1.457 26.334 27.740 0.085 0.000 2.049 104 C HN 0.715 nan 8.230 nan 0.000 0.477 105 F N 1.272 121.203 119.950 -0.030 0.000 2.065 105 F HA -0.198 4.330 4.527 0.003 0.000 0.298 105 F C 2.215 177.964 175.800 -0.084 0.000 1.112 105 F CA 1.627 59.599 58.000 -0.045 0.000 1.212 105 F CB -0.467 38.537 39.000 0.007 0.000 0.975 105 F HN 0.113 nan 8.300 nan 0.000 0.476 106 L N -0.441 120.791 121.223 0.017 0.000 2.051 106 L HA -0.297 4.045 4.340 0.003 0.000 0.214 106 L C 2.326 179.049 176.870 -0.245 0.000 1.076 106 L CA 1.321 56.073 54.840 -0.146 0.000 0.758 106 L CB -0.658 41.334 42.059 -0.111 0.000 0.890 106 L HN 0.087 nan 8.230 nan 0.000 0.433 107 V N -1.142 118.663 119.914 -0.182 0.000 2.515 107 V HA -0.233 3.889 4.120 0.003 0.000 0.250 107 V C 2.335 178.258 176.094 -0.286 0.000 1.058 107 V CA 1.242 63.425 62.300 -0.194 0.000 1.064 107 V CB 0.025 31.771 31.823 -0.129 0.000 0.675 107 V HN 0.199 nan 8.190 nan 0.000 0.461 108 V N 0.758 120.464 119.914 -0.346 0.000 2.233 108 V HA -0.243 3.879 4.120 0.003 0.000 0.247 108 V C 2.548 178.309 176.094 -0.554 0.000 1.050 108 V CA 2.373 64.406 62.300 -0.444 0.000 1.010 108 V CB -0.704 30.803 31.823 -0.527 0.000 0.637 108 V HN 0.537 nan 8.190 nan 0.000 0.444 109 V N -0.379 119.154 119.914 -0.636 0.000 2.469 109 V HA -0.165 3.957 4.120 0.003 0.000 0.251 109 V C 2.250 178.151 176.094 -0.322 0.000 1.064 109 V CA 1.926 63.928 62.300 -0.497 0.000 1.066 109 V CB -1.565 29.998 31.823 -0.434 0.000 0.667 109 V HN 0.446 nan 8.190 nan 0.000 0.461 110 A N -0.879 121.759 122.820 -0.304 0.000 2.259 110 A HA 0.393 4.715 4.320 0.003 0.000 0.208 110 A C 1.986 179.407 177.584 -0.272 0.000 1.201 110 A CA 0.765 52.668 52.037 -0.223 0.000 0.824 110 A CB -0.502 18.390 19.000 -0.181 0.000 0.838 110 A HN 0.583 nan 8.150 nan 0.000 0.485 111 I N -1.993 118.320 120.570 -0.429 0.000 3.039 111 I HA 0.039 4.210 4.170 0.003 0.000 0.270 111 I C 1.696 177.426 176.117 -0.645 0.000 1.150 111 I CA 0.386 61.351 61.300 -0.558 0.000 1.448 111 I CB 0.036 37.596 38.000 -0.732 0.000 1.197 111 I HN 0.375 nan 8.210 nan 0.000 0.450 112 H N -0.423 118.365 119.070 -0.469 0.000 2.648 112 H HA 0.260 4.818 4.556 0.003 0.000 0.265 112 H C -0.087 174.779 175.328 -0.769 0.000 0.961 112 H CA 0.556 56.234 56.048 -0.617 0.000 1.185 112 H CB 0.609 29.896 29.762 -0.791 0.000 1.449 112 H HN 0.302 nan 8.280 nan 0.000 0.523 113 H N -0.639 118.378 119.070 -0.090 0.000 2.600 113 H HA 0.182 4.740 4.556 0.003 0.000 0.224 113 H C -2.147 173.127 175.328 -0.090 0.000 1.413 113 H CA -1.751 54.252 56.048 -0.074 0.000 1.401 113 H CB 1.133 30.850 29.762 -0.075 0.000 1.772 113 H HN 0.173 nan 8.280 nan 0.000 0.528 114 P HA -0.081 nan 4.420 nan 0.000 0.216 114 P C 1.716 179.018 177.300 0.004 0.000 1.153 114 P CA 1.622 64.704 63.100 -0.030 0.000 0.848 114 P CB 0.352 32.023 31.700 -0.048 0.000 0.787 115 A N -0.062 122.769 122.820 0.018 0.000 2.024 115 A HA -0.120 4.202 4.320 0.003 0.000 0.220 115 A C 2.272 179.869 177.584 0.023 0.000 1.164 115 A CA 2.085 54.134 52.037 0.020 0.000 0.643 115 A CB -1.519 17.494 19.000 0.022 0.000 0.806 115 A HN 0.218 nan 8.150 nan 0.000 0.451 116 A N -1.209 121.631 122.820 0.033 0.000 1.930 116 A HA 0.230 4.552 4.320 0.003 0.000 0.215 116 A C 1.281 178.880 177.584 0.024 0.000 1.176 116 A CA 0.877 52.925 52.037 0.018 0.000 0.632 116 A CB -0.286 18.713 19.000 -0.002 0.000 0.819 116 A HN 0.552 nan 8.150 nan 0.000 0.445 117 L N 2.725 123.963 121.223 0.025 0.000 2.583 117 L HA 0.194 4.536 4.340 0.003 0.000 0.239 117 L C 0.846 177.750 176.870 0.057 0.000 1.347 117 L CA 0.147 55.004 54.840 0.028 0.000 1.246 117 L CB -1.024 41.022 42.059 -0.022 0.000 1.496 117 L HN 0.407 nan 8.230 nan 0.000 0.413 118 T N -0.747 113.842 114.554 0.058 0.000 2.802 118 T HA 0.195 4.546 4.350 0.003 0.000 0.305 118 T C -1.473 173.281 174.700 0.090 0.000 1.053 118 T CA -1.173 60.963 62.100 0.059 0.000 1.058 118 T CB 0.360 69.252 68.868 0.040 0.000 0.988 118 T HN 0.177 nan 8.240 nan 0.000 0.539 119 P HA -0.149 nan 4.420 nan 0.000 0.215 119 P C 1.421 178.752 177.300 0.052 0.000 1.163 119 P CA 1.353 64.480 63.100 0.046 0.000 0.894 119 P CB -0.018 31.686 31.700 0.007 0.000 0.791 120 E N -0.875 119.352 120.200 0.045 0.000 2.070 120 E HA -0.151 4.201 4.350 0.003 0.000 0.197 120 E C 2.040 178.687 176.600 0.078 0.000 1.004 120 E CA 1.180 57.607 56.400 0.046 0.000 0.805 120 E CB -1.244 28.477 29.700 0.034 0.000 0.744 120 E HN 0.025 nan 8.360 nan 0.000 0.451 121 V N 0.302 120.273 119.914 0.094 0.000 2.307 121 V HA -0.277 3.845 4.120 0.003 0.000 0.245 121 V C 2.221 178.422 176.094 0.178 0.000 1.045 121 V CA 2.164 64.532 62.300 0.113 0.000 1.024 121 V CB -0.553 31.323 31.823 0.088 0.000 0.651 121 V HN 0.435 nan 8.190 nan 0.000 0.449 122 H N 0.271 119.377 119.070 0.060 0.000 2.321 122 H HA -0.260 4.299 4.556 0.003 0.000 0.295 122 H C 2.191 177.570 175.328 0.083 0.000 1.102 122 H CA 1.869 57.959 56.048 0.069 0.000 1.266 122 H CB 0.031 29.820 29.762 0.045 0.000 1.363 122 H HN 0.429 nan 8.280 nan 0.000 0.492 123 A N -0.088 122.871 122.820 0.232 0.000 1.898 123 A HA -0.153 4.169 4.320 0.003 0.000 0.216 123 A C 2.605 180.277 177.584 0.147 0.000 1.181 123 A CA 1.638 53.750 52.037 0.125 0.000 0.620 123 A CB -0.754 18.262 19.000 0.027 0.000 0.819 123 A HN 0.510 nan 8.150 nan 0.000 0.442 124 S N -0.339 115.445 115.700 0.139 0.000 2.356 124 S HA -0.119 4.352 4.470 0.003 0.000 0.223 124 S C 1.881 176.601 174.600 0.200 0.000 1.032 124 S CA 1.352 59.633 58.200 0.135 0.000 1.005 124 S CB -0.488 62.773 63.200 0.103 0.000 0.867 124 S HN 0.506 nan 8.310 nan 0.000 0.449 125 L N 1.370 122.738 121.223 0.242 0.000 2.079 125 L HA -0.196 4.146 4.340 0.003 0.000 0.210 125 L C 2.291 179.355 176.870 0.323 0.000 1.081 125 L CA 1.571 56.611 54.840 0.334 0.000 0.752 125 L CB -0.375 41.874 42.059 0.316 0.000 0.896 125 L HN 0.262 nan 8.230 nan 0.000 0.433 126 D N 0.035 120.599 120.400 0.272 0.000 2.123 126 D HA -0.215 4.427 4.640 0.003 0.000 0.196 126 D C 2.121 178.511 176.300 0.150 0.000 0.992 126 D CA 1.453 55.584 54.000 0.217 0.000 0.833 126 D CB 0.157 41.097 40.800 0.235 0.000 0.954 126 D HN 0.258 nan 8.370 nan 0.000 0.455 127 K N -0.809 119.683 120.400 0.152 0.000 2.057 127 K HA -0.105 4.217 4.320 0.003 0.000 0.206 127 K C 2.156 178.826 176.600 0.117 0.000 1.050 127 K CA 0.818 57.170 56.287 0.108 0.000 0.935 127 K CB -0.363 32.197 32.500 0.100 0.000 0.715 127 K HN 0.155 nan 8.250 nan 0.000 0.439 128 F N 2.297 122.265 119.950 0.031 0.000 2.069 128 F HA -0.185 4.344 4.527 0.003 0.000 0.298 128 F C 1.791 177.582 175.800 -0.015 0.000 1.113 128 F CA 1.369 59.367 58.000 -0.003 0.000 1.214 128 F CB -0.483 38.515 39.000 -0.003 0.000 0.978 128 F HN -0.121 nan 8.300 nan 0.000 0.474 129 L N -0.523 120.563 121.223 -0.228 0.000 2.012 129 L HA -0.302 4.040 4.340 0.003 0.000 0.210 129 L C 2.807 179.519 176.870 -0.263 0.000 1.073 129 L CA 1.649 56.290 54.840 -0.332 0.000 0.748 129 L CB -0.976 41.066 42.059 -0.028 0.000 0.891 129 L HN 0.433 nan 8.230 nan 0.000 0.431 130 C N -0.362 118.862 119.300 -0.126 0.000 2.456 130 C HA 0.086 4.548 4.460 0.003 0.000 0.279 130 C C 2.870 177.770 174.990 -0.151 0.000 1.427 130 C CA 0.376 59.331 59.018 -0.105 0.000 1.778 130 C CB -0.849 26.873 27.740 -0.031 0.000 1.842 130 C HN 0.527 nan 8.230 nan 0.000 0.531 131 A N -0.145 122.569 122.820 -0.176 0.000 1.970 131 A HA 0.055 4.377 4.320 0.003 0.000 0.216 131 A C 2.212 179.630 177.584 -0.277 0.000 1.170 131 A CA 1.834 53.766 52.037 -0.175 0.000 0.645 131 A CB -0.447 18.501 19.000 -0.086 0.000 0.816 131 A HN 0.409 nan 8.150 nan 0.000 0.447 132 V N -0.146 119.510 119.914 -0.430 0.000 2.346 132 V HA -0.089 4.033 4.120 0.003 0.000 0.244 132 V C 2.857 178.694 176.094 -0.428 0.000 1.037 132 V CA 1.720 63.752 62.300 -0.448 0.000 1.029 132 V CB -1.552 29.913 31.823 -0.598 0.000 0.663 132 V HN 0.540 nan 8.190 nan 0.000 0.454 133 G N -0.307 108.255 108.800 -0.396 0.000 2.469 133 G HA2 -0.295 3.667 3.960 0.003 0.000 0.219 133 G HA3 -0.295 3.667 3.960 0.003 0.000 0.219 133 G C 1.712 176.188 174.900 -0.708 0.000 1.150 133 G CA 1.787 46.539 45.100 -0.580 0.000 0.763 133 G HN 0.443 nan 8.290 nan 0.000 0.561 134 T N 0.200 114.505 114.554 -0.415 0.000 2.788 134 T HA -0.070 4.282 4.350 0.003 0.000 0.268 134 T C 2.530 177.024 174.700 -0.343 0.000 1.044 134 T CA 1.102 63.004 62.100 -0.330 0.000 1.139 134 T CB -0.174 68.572 68.868 -0.205 0.000 0.867 134 T HN 0.058 nan 8.240 nan 0.000 0.454 135 V N 1.485 121.201 119.914 -0.330 0.000 2.358 135 V HA -0.050 4.071 4.120 0.003 0.000 0.246 135 V C 2.246 178.148 176.094 -0.319 0.000 1.047 135 V CA 1.426 63.564 62.300 -0.270 0.000 1.035 135 V CB -0.444 31.253 31.823 -0.210 0.000 0.658 135 V HN 0.480 nan 8.190 nan 0.000 0.452 136 L N 0.304 121.244 121.223 -0.472 0.000 2.552 136 L HA -0.031 4.311 4.340 0.003 0.000 0.227 136 L C 1.953 178.538 176.870 -0.476 0.000 1.146 136 L CA 1.289 55.860 54.840 -0.448 0.000 0.858 136 L CB -0.821 40.888 42.059 -0.583 0.000 0.969 136 L HN 0.475 nan 8.230 nan 0.000 0.451 137 T N -3.418 110.776 114.554 -0.601 0.000 3.086 137 T HA 0.266 4.618 4.350 0.003 0.000 0.250 137 T C 1.741 176.102 174.700 -0.565 0.000 1.074 137 T CA 0.453 62.231 62.100 -0.535 0.000 0.988 137 T CB 0.514 69.085 68.868 -0.495 0.000 0.988 137 T HN 0.249 nan 8.240 nan 0.000 0.530 138 A N 1.710 124.297 122.820 -0.389 0.000 2.016 138 A HA 0.128 4.450 4.320 0.003 0.000 0.217 138 A C 1.756 179.207 177.584 -0.222 0.000 1.162 138 A CA 0.562 52.431 52.037 -0.280 0.000 0.662 138 A CB -0.342 18.552 19.000 -0.178 0.000 0.812 138 A HN 0.188 nan 8.150 nan 0.000 0.450 139 K N 0.418 120.701 120.400 -0.194 0.000 3.156 139 K HA 0.036 4.357 4.320 0.003 0.000 0.276 139 K C -0.125 176.690 176.600 0.359 0.000 0.852 139 K CA 0.613 56.928 56.287 0.048 0.000 1.083 139 K CB -1.133 31.453 32.500 0.145 0.000 1.018 139 K HN 0.855 nan 8.250 nan 0.000 0.444 140 Y N -2.306 118.009 120.300 0.025 0.000 2.844 140 Y HA 0.233 4.785 4.550 0.002 0.000 0.256 140 Y C 0.596 176.500 175.900 0.007 0.000 1.134 140 Y CA -1.171 56.943 58.100 0.022 0.000 1.209 140 Y CB 0.400 38.869 38.460 0.016 0.000 1.418 140 Y HN -0.127 nan 8.280 nan 0.000 0.459 141 R N 0.000 120.544 120.500 0.073 0.000 2.786 141 R HA 0.000 4.342 4.340 0.003 0.000 0.208 141 R CA 0.000 56.115 56.100 0.025 0.000 0.921 141 R CB 0.000 30.303 30.300 0.005 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535