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 3hx2_1_X DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGGPEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 0.242 115.943 115.700 0.001 0.000 2.541 2 S HA 0.592 5.061 4.470 -0.002 0.000 0.280 2 S C -0.635 173.965 174.600 0.001 0.000 1.112 2 S CA -0.305 57.896 58.200 0.003 0.000 0.925 2 S CB 1.831 65.034 63.200 0.005 0.000 1.067 2 S HN 0.737 nan 8.310 nan 0.000 0.479 3 S N 2.701 118.402 115.700 0.001 0.000 2.673 3 S HA -0.020 4.449 4.470 -0.002 0.000 0.308 3 S C 1.618 176.212 174.600 -0.010 0.000 1.246 3 S CA 0.305 58.501 58.200 -0.007 0.000 1.077 3 S CB 0.263 63.455 63.200 -0.013 0.000 0.814 3 S HN 0.801 nan 8.310 nan 0.000 0.503 4 Q N 4.571 124.363 119.800 -0.012 0.000 2.515 4 Q HA -0.131 4.208 4.340 -0.002 0.000 0.215 4 Q C 1.220 177.208 176.000 -0.020 0.000 0.983 4 Q CA 1.727 57.522 55.803 -0.014 0.000 0.905 4 Q CB -0.552 28.178 28.738 -0.012 0.000 0.961 4 Q HN 0.996 nan 8.270 nan 0.000 0.503 5 I N -3.537 117.016 120.570 -0.029 0.000 4.227 5 I HA 0.305 4.474 4.170 -0.002 0.000 0.334 5 I C 0.768 176.855 176.117 -0.050 0.000 1.341 5 I CA -0.824 60.451 61.300 -0.042 0.000 1.123 5 I CB 0.264 38.231 38.000 -0.056 0.000 1.097 5 I HN -0.120 nan 8.210 nan 0.000 0.399 6 R N 3.036 123.516 120.500 -0.033 0.000 2.570 6 R HA 0.164 4.503 4.340 -0.002 0.000 0.277 6 R C -0.442 175.857 176.300 -0.001 0.000 1.039 6 R CA 0.491 56.582 56.100 -0.015 0.000 1.065 6 R CB 0.383 30.698 30.300 0.026 0.000 0.964 6 R HN 0.568 nan 8.270 nan 0.000 0.428 7 Q N 3.756 123.563 119.800 0.011 0.000 2.443 7 Q HA 0.054 4.393 4.340 -0.002 0.000 0.241 7 Q C -1.182 174.843 176.000 0.040 0.000 0.880 7 Q CA -0.510 55.301 55.803 0.013 0.000 0.974 7 Q CB 0.806 29.535 28.738 -0.016 0.000 1.482 7 Q HN 0.797 nan 8.270 nan 0.000 0.448 8 N N 2.522 121.253 118.700 0.051 0.000 2.776 8 N HA -0.250 4.489 4.740 -0.002 0.000 0.249 8 N C -2.217 173.364 175.510 0.117 0.000 1.111 8 N CA 1.105 54.189 53.050 0.056 0.000 0.711 8 N CB -1.153 37.358 38.487 0.040 0.000 1.065 8 N HN 0.628 nan 8.380 nan 0.000 0.556 9 Y N 1.034 121.313 120.300 -0.034 0.000 2.575 9 Y HA 0.458 5.007 4.550 -0.002 0.000 0.326 9 Y C 0.160 176.036 175.900 -0.039 0.000 0.979 9 Y CA -0.621 57.455 58.100 -0.039 0.000 1.286 9 Y CB 0.286 38.718 38.460 -0.046 0.000 1.093 9 Y HN 0.241 nan 8.280 nan 0.000 0.501 10 S N 1.602 117.132 115.700 -0.285 0.000 2.560 10 S HA -0.005 4.464 4.470 -0.002 0.000 0.284 10 S C 1.314 175.696 174.600 -0.363 0.000 1.327 10 S CA 0.117 58.165 58.200 -0.253 0.000 1.055 10 S CB 1.042 64.123 63.200 -0.198 0.000 0.868 10 S HN 0.820 nan 8.310 nan 0.000 0.506 11 T N -1.150 113.281 114.554 -0.206 0.000 3.051 11 T HA -0.052 4.296 4.350 -0.002 0.000 0.269 11 T C 0.798 175.389 174.700 -0.182 0.000 1.127 11 T CA 0.986 62.982 62.100 -0.174 0.000 1.107 11 T CB -0.410 68.403 68.868 -0.091 0.000 0.898 11 T HN 0.585 nan 8.240 nan 0.000 0.517 12 D N 1.101 121.388 120.400 -0.188 0.000 2.103 12 D HA 0.019 4.658 4.640 -0.002 0.000 0.199 12 D C 2.292 178.477 176.300 -0.191 0.000 0.978 12 D CA 0.624 54.533 54.000 -0.152 0.000 0.829 12 D CB -0.359 40.368 40.800 -0.122 0.000 0.981 12 D HN 0.293 nan 8.370 nan 0.000 0.464 13 V N 1.099 120.838 119.914 -0.292 0.000 2.307 13 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 13 V C 2.441 178.338 176.094 -0.328 0.000 1.045 13 V CA 1.672 63.776 62.300 -0.327 0.000 1.024 13 V CB -0.415 31.128 31.823 -0.467 0.000 0.651 13 V HN 0.238 nan 8.190 nan 0.000 0.449 14 E N 0.381 120.295 120.200 -0.475 0.000 2.065 14 E HA -0.319 4.030 4.350 -0.002 0.000 0.201 14 E C 2.138 178.677 176.600 -0.101 0.000 1.016 14 E CA 1.953 58.233 56.400 -0.200 0.000 0.818 14 E CB -0.247 29.390 29.700 -0.106 0.000 0.749 14 E HN 0.569 nan 8.360 nan 0.000 0.453 15 A N 0.483 123.232 122.820 -0.117 0.000 2.014 15 A HA 0.072 4.391 4.320 -0.002 0.000 0.218 15 A C 2.229 179.767 177.584 -0.076 0.000 1.163 15 A CA 1.385 53.371 52.037 -0.086 0.000 0.652 15 A CB -0.367 18.587 19.000 -0.077 0.000 0.808 15 A HN 0.412 nan 8.150 nan 0.000 0.449 16 A N -0.620 122.148 122.820 -0.087 0.000 1.968 16 A HA 0.125 4.444 4.320 -0.002 0.000 0.217 16 A C 2.161 179.711 177.584 -0.057 0.000 1.169 16 A CA 1.442 53.440 52.037 -0.065 0.000 0.638 16 A CB -0.625 18.331 19.000 -0.073 0.000 0.812 16 A HN 0.281 nan 8.150 nan 0.000 0.446 17 V N 1.153 121.026 119.914 -0.067 0.000 2.244 17 V HA -0.250 3.869 4.120 -0.002 0.000 0.244 17 V C 2.151 178.212 176.094 -0.055 0.000 1.042 17 V CA 2.052 64.317 62.300 -0.060 0.000 1.006 17 V CB -0.867 30.936 31.823 -0.032 0.000 0.641 17 V HN 0.571 nan 8.190 nan 0.000 0.446 18 N N -0.066 118.590 118.700 -0.074 0.000 2.334 18 N HA -0.168 4.571 4.740 -0.002 0.000 0.187 18 N C 2.026 177.494 175.510 -0.071 0.000 1.016 18 N CA 1.720 54.701 53.050 -0.114 0.000 0.879 18 N CB -0.154 38.241 38.487 -0.153 0.000 0.965 18 N HN 0.502 nan 8.380 nan 0.000 0.438 19 S N 0.507 116.184 115.700 -0.038 0.000 2.371 19 S HA 0.024 4.493 4.470 -0.002 0.000 0.221 19 S C 1.809 176.431 174.600 0.037 0.000 1.036 19 S CA -0.005 58.192 58.200 -0.005 0.000 0.965 19 S CB -0.134 63.061 63.200 -0.007 0.000 0.845 19 S HN 0.127 nan 8.310 nan 0.000 0.475 20 L N 2.091 123.335 121.223 0.036 0.000 2.131 20 L HA 0.044 4.383 4.340 -0.002 0.000 0.210 20 L C 2.288 179.253 176.870 0.158 0.000 1.092 20 L CA 1.460 56.358 54.840 0.098 0.000 0.759 20 L CB -0.894 41.171 42.059 0.011 0.000 0.903 20 L HN 0.222 nan 8.230 nan 0.000 0.435 21 V N 0.118 120.078 119.914 0.077 0.000 2.255 21 V HA -0.319 3.800 4.120 -0.002 0.000 0.247 21 V C 2.512 178.679 176.094 0.122 0.000 1.051 21 V CA 2.104 64.471 62.300 0.112 0.000 1.018 21 V CB -0.798 31.062 31.823 0.061 0.000 0.641 21 V HN 0.622 nan 8.190 nan 0.000 0.445 22 N N -0.103 118.648 118.700 0.086 0.000 2.223 22 N HA -0.147 4.592 4.740 -0.002 0.000 0.185 22 N C 1.798 177.370 175.510 0.104 0.000 1.016 22 N CA 1.272 54.369 53.050 0.078 0.000 0.863 22 N CB -0.050 38.474 38.487 0.062 0.000 0.983 22 N HN 0.398 nan 8.380 nan 0.000 0.429 23 L N 0.265 121.577 121.223 0.148 0.000 2.056 23 L HA -0.067 4.272 4.340 -0.002 0.000 0.207 23 L C 1.798 178.769 176.870 0.168 0.000 1.078 23 L CA 1.410 56.337 54.840 0.144 0.000 0.749 23 L CB -0.819 41.333 42.059 0.155 0.000 0.901 23 L HN 0.087 nan 8.230 nan 0.000 0.433 24 Y N -0.632 119.737 120.300 0.115 0.000 2.200 24 Y HA -0.190 4.359 4.550 -0.002 0.000 0.290 24 Y C 2.377 178.402 175.900 0.208 0.000 1.137 24 Y CA 1.654 59.878 58.100 0.208 0.000 1.163 24 Y CB -0.475 38.188 38.460 0.338 0.000 0.988 24 Y HN 0.091 nan 8.280 nan 0.000 0.518 25 L N -0.333 120.996 121.223 0.177 0.000 2.043 25 L HA -0.324 4.015 4.340 -0.002 0.000 0.212 25 L C 2.547 179.492 176.870 0.125 0.000 1.075 25 L CA 1.878 56.705 54.840 -0.022 0.000 0.752 25 L CB -0.535 41.396 42.059 -0.213 0.000 0.891 25 L HN 0.284 nan 8.230 nan 0.000 0.432 26 Q N -0.570 119.301 119.800 0.118 0.000 2.172 26 Q HA -0.167 4.172 4.340 -0.002 0.000 0.200 26 Q C 2.263 178.304 176.000 0.069 0.000 0.964 26 Q CA 1.248 57.128 55.803 0.128 0.000 0.855 26 Q CB 0.035 28.819 28.738 0.077 0.000 0.918 26 Q HN 0.539 nan 8.270 nan 0.000 0.444 27 A N 0.070 122.894 122.820 0.006 0.000 1.855 27 A HA -0.185 4.134 4.320 -0.002 0.000 0.215 27 A C 2.164 179.703 177.584 -0.074 0.000 1.191 27 A CA 1.690 53.635 52.037 -0.154 0.000 0.613 27 A CB -1.079 17.787 19.000 -0.225 0.000 0.829 27 A HN 0.442 nan 8.150 nan 0.000 0.442 28 S N -1.700 114.094 115.700 0.158 0.000 2.365 28 S HA -0.241 4.228 4.470 -0.002 0.000 0.225 28 S C 1.974 176.744 174.600 0.285 0.000 1.039 28 S CA 1.890 60.256 58.200 0.277 0.000 1.033 28 S CB -0.582 62.846 63.200 0.379 0.000 0.887 28 S HN 0.590 nan 8.310 nan 0.000 0.447 29 Y N 2.371 122.728 120.300 0.095 0.000 2.333 29 Y HA -0.033 4.515 4.550 -0.002 0.000 0.290 29 Y C 2.567 178.505 175.900 0.063 0.000 1.144 29 Y CA 1.655 59.806 58.100 0.086 0.000 1.228 29 Y CB -1.214 37.284 38.460 0.065 0.000 0.985 29 Y HN 0.330 nan 8.280 nan 0.000 0.542 30 T N -0.552 114.044 114.554 0.070 0.000 2.812 30 T HA -0.150 4.199 4.350 -0.002 0.000 0.264 30 T C 1.554 176.140 174.700 -0.190 0.000 1.042 30 T CA 1.415 63.438 62.100 -0.128 0.000 1.140 30 T CB -0.444 68.235 68.868 -0.315 0.000 0.870 30 T HN 0.229 nan 8.240 nan 0.000 0.445 31 Y N 1.041 121.279 120.300 -0.103 0.000 2.314 31 Y HA 0.104 4.653 4.550 -0.001 0.000 0.293 31 Y C 2.062 177.981 175.900 0.032 0.000 1.129 31 Y CA -0.514 57.506 58.100 -0.134 0.000 1.201 31 Y CB -0.934 37.483 38.460 -0.071 0.000 0.999 31 Y HN 0.100 nan 8.280 nan 0.000 0.541 32 L N -0.506 120.906 121.223 0.315 0.000 1.943 32 L HA -0.215 4.124 4.340 -0.002 0.000 0.215 32 L C 2.650 179.770 176.870 0.416 0.000 1.074 32 L CA 2.351 57.422 54.840 0.384 0.000 0.759 32 L CB -1.524 40.778 42.059 0.405 0.000 0.888 32 L HN 0.174 nan 8.230 nan 0.000 0.433 33 S N -0.926 114.978 115.700 0.340 0.000 2.380 33 S HA -0.254 4.215 4.470 -0.002 0.000 0.229 33 S C 2.159 176.893 174.600 0.223 0.000 1.043 33 S CA 2.018 60.420 58.200 0.337 0.000 1.038 33 S CB -0.597 62.806 63.200 0.338 0.000 0.872 33 S HN 0.463 nan 8.310 nan 0.000 0.456 34 L N 0.566 121.683 121.223 -0.176 0.000 2.083 34 L HA -0.023 4.316 4.340 -0.002 0.000 0.209 34 L C 2.700 179.786 176.870 0.359 0.000 1.083 34 L CA 1.275 55.882 54.840 -0.388 0.000 0.752 34 L CB -0.924 40.644 42.059 -0.819 0.000 0.899 34 L HN 0.524 nan 8.230 nan 0.000 0.433 35 G N -0.641 108.368 108.800 0.348 0.000 2.453 35 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.215 35 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.215 35 G C 1.273 176.287 174.900 0.189 0.000 1.201 35 G CA 0.507 45.780 45.100 0.287 0.000 0.784 35 G HN 0.256 nan 8.290 nan 0.000 0.545 36 F N -0.399 119.709 119.950 0.265 0.000 2.451 36 F HA 0.057 4.583 4.527 -0.002 0.000 0.299 36 F C 2.164 178.105 175.800 0.235 0.000 1.101 36 F CA 0.641 58.775 58.000 0.223 0.000 1.436 36 F CB -0.229 38.886 39.000 0.192 0.000 1.074 36 F HN 0.265 nan 8.300 nan 0.000 0.553 37 Y N -0.619 119.883 120.300 0.336 0.000 2.220 37 Y HA -0.167 4.382 4.550 -0.002 0.000 0.291 37 Y C 1.711 177.643 175.900 0.053 0.000 1.129 37 Y CA 1.299 59.526 58.100 0.212 0.000 1.161 37 Y CB -0.831 37.787 38.460 0.264 0.000 0.997 37 Y HN 0.005 nan 8.280 nan 0.000 0.522 38 F N 0.203 120.134 119.950 -0.032 0.000 2.748 38 F HA -0.003 4.523 4.527 -0.002 0.000 0.299 38 F C 1.745 177.472 175.800 -0.123 0.000 1.154 38 F CA 1.317 59.236 58.000 -0.135 0.000 1.446 38 F CB -0.197 38.816 39.000 0.022 0.000 1.112 38 F HN 0.133 nan 8.300 nan 0.000 0.584 39 D N -0.354 120.075 120.400 0.048 0.000 2.350 39 D HA 0.017 4.656 4.640 -0.002 0.000 0.213 39 D C 0.775 177.078 176.300 0.006 0.000 1.031 39 D CA 0.099 54.106 54.000 0.012 0.000 0.861 39 D CB 0.220 41.002 40.800 -0.030 0.000 0.926 39 D HN 0.002 nan 8.370 nan 0.000 0.520 40 R N 0.916 121.388 120.500 -0.047 0.000 2.623 40 R HA 0.023 4.362 4.340 -0.002 0.000 0.271 40 R C 1.347 177.613 176.300 -0.057 0.000 1.043 40 R CA 0.511 56.583 56.100 -0.048 0.000 1.083 40 R CB 0.523 30.751 30.300 -0.121 0.000 0.974 40 R HN 0.313 nan 8.270 nan 0.000 0.436 41 D N 1.929 122.316 120.400 -0.022 0.000 2.263 41 D HA -0.181 4.458 4.640 -0.002 0.000 0.208 41 D C 0.244 176.524 176.300 -0.033 0.000 0.971 41 D CA 1.220 55.209 54.000 -0.019 0.000 0.867 41 D CB 0.015 40.814 40.800 -0.002 0.000 0.929 41 D HN 0.595 nan 8.370 nan 0.000 0.492 42 D N 0.384 120.754 120.400 -0.050 0.000 2.350 42 D HA -0.022 4.617 4.640 -0.002 0.000 0.213 42 D C 1.878 178.125 176.300 -0.087 0.000 1.031 42 D CA 0.010 53.979 54.000 -0.050 0.000 0.861 42 D CB 0.248 41.029 40.800 -0.030 0.000 0.926 42 D HN 0.292 nan 8.370 nan 0.000 0.520 43 V N 0.109 119.932 119.914 -0.151 0.000 2.840 43 V HA 0.395 4.514 4.120 -0.002 0.000 0.234 43 V C 1.049 177.088 176.094 -0.091 0.000 1.159 43 V CA 0.100 62.273 62.300 -0.213 0.000 1.194 43 V CB -0.972 30.508 31.823 -0.571 0.000 0.971 43 V HN 0.303 nan 8.190 nan 0.000 0.494 44 A N 1.091 123.867 122.820 -0.074 0.000 2.136 44 A HA -0.187 4.132 4.320 -0.002 0.000 0.274 44 A C -0.244 177.358 177.584 0.030 0.000 1.388 44 A CA 0.863 52.892 52.037 -0.013 0.000 0.741 44 A CB -1.809 17.182 19.000 -0.016 0.000 1.173 44 A HN 0.532 nan 8.150 nan 0.000 0.329 45 L N 0.961 122.234 121.223 0.084 0.000 2.481 45 L HA 0.258 4.597 4.340 -0.002 0.000 0.255 45 L C 1.321 178.207 176.870 0.026 0.000 1.192 45 L CA -0.020 54.867 54.840 0.079 0.000 0.924 45 L CB 1.115 43.283 42.059 0.182 0.000 1.179 45 L HN 0.798 nan 8.230 nan 0.000 0.491 46 E N 1.694 121.887 120.200 -0.011 0.000 2.118 46 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 46 E C 1.801 178.368 176.600 -0.055 0.000 0.992 46 E CA 1.704 58.085 56.400 -0.032 0.000 0.804 46 E CB 0.313 29.989 29.700 -0.041 0.000 0.741 46 E HN 0.829 nan 8.360 nan 0.000 0.458 47 G N 0.582 109.330 108.800 -0.085 0.000 2.421 47 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 47 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 47 G C 1.655 176.440 174.900 -0.193 0.000 1.171 47 G CA 1.064 46.097 45.100 -0.112 0.000 0.775 47 G HN 0.238 nan 8.290 nan 0.000 0.543 48 V N 0.739 120.456 119.914 -0.329 0.000 2.307 48 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 48 V C 3.009 178.756 176.094 -0.578 0.000 1.045 48 V CA 2.202 64.114 62.300 -0.645 0.000 1.024 48 V CB -0.573 30.702 31.823 -0.914 0.000 0.651 48 V HN 0.478 nan 8.190 nan 0.000 0.449 49 S N -0.734 114.806 115.700 -0.266 0.000 2.387 49 S HA -0.322 4.147 4.470 -0.002 0.000 0.230 49 S C 2.102 176.646 174.600 -0.093 0.000 1.035 49 S CA 2.266 60.412 58.200 -0.090 0.000 1.014 49 S CB -0.430 62.770 63.200 -0.000 0.000 0.836 49 S HN 0.830 nan 8.310 nan 0.000 0.466 50 H N -0.103 118.869 119.070 -0.163 0.000 2.357 50 H HA -0.016 4.539 4.556 -0.002 0.000 0.301 50 H C 1.716 176.968 175.328 -0.128 0.000 1.082 50 H CA 1.982 57.954 56.048 -0.128 0.000 1.342 50 H CB -0.824 28.876 29.762 -0.102 0.000 1.389 50 H HN 0.499 nan 8.280 nan 0.000 0.511 51 F N 0.165 119.841 119.950 -0.456 0.000 2.091 51 F HA -0.242 4.284 4.527 -0.002 0.000 0.299 51 F C 1.862 177.390 175.800 -0.454 0.000 1.103 51 F CA 1.929 59.609 58.000 -0.533 0.000 1.228 51 F CB -0.751 37.844 39.000 -0.675 0.000 0.984 51 F HN 0.217 nan 8.300 nan 0.000 0.477 52 F N -0.057 119.755 119.950 -0.229 0.000 2.206 52 F HA -0.093 4.433 4.527 -0.002 0.000 0.298 52 F C 2.458 178.051 175.800 -0.344 0.000 1.090 52 F CA 0.619 58.401 58.000 -0.363 0.000 1.323 52 F CB -0.396 38.528 39.000 -0.127 0.000 1.028 52 F HN -0.185 nan 8.300 nan 0.000 0.492 53 R N 0.503 120.947 120.500 -0.093 0.000 2.148 53 R HA -0.129 4.210 4.340 -0.002 0.000 0.227 53 R C 1.814 178.005 176.300 -0.181 0.000 1.103 53 R CA 1.164 57.213 56.100 -0.085 0.000 0.983 53 R CB -0.366 29.886 30.300 -0.079 0.000 0.874 53 R HN 0.427 nan 8.270 nan 0.000 0.451 54 E N 0.821 120.800 120.200 -0.368 0.000 2.047 54 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 54 E C 2.058 178.458 176.600 -0.333 0.000 0.987 54 E CA 0.911 57.081 56.400 -0.384 0.000 0.799 54 E CB -0.056 29.324 29.700 -0.532 0.000 0.752 54 E HN 0.248 nan 8.360 nan 0.000 0.449 55 L N 0.683 121.615 121.223 -0.485 0.000 2.042 55 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 55 L C 2.578 179.321 176.870 -0.211 0.000 1.076 55 L CA 0.992 55.516 54.840 -0.526 0.000 0.749 55 L CB -0.473 40.897 42.059 -1.148 0.000 0.893 55 L HN 0.157 nan 8.230 nan 0.000 0.432 56 A N -0.542 122.226 122.820 -0.087 0.000 2.024 56 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 56 A C 2.160 179.796 177.584 0.086 0.000 1.164 56 A CA 1.857 53.982 52.037 0.146 0.000 0.643 56 A CB -0.330 18.780 19.000 0.184 0.000 0.806 56 A HN 0.340 nan 8.150 nan 0.000 0.451 57 E N -0.165 120.028 120.200 -0.011 0.000 2.170 57 E HA -0.020 4.329 4.350 -0.002 0.000 0.191 57 E C 1.910 178.477 176.600 -0.055 0.000 0.981 57 E CA 0.938 57.319 56.400 -0.033 0.000 0.830 57 E CB -0.144 29.524 29.700 -0.054 0.000 0.775 57 E HN 0.710 nan 8.360 nan 0.000 0.470 58 E N 0.055 120.216 120.200 -0.064 0.000 2.072 58 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 58 E C 1.753 178.377 176.600 0.040 0.000 0.985 58 E CA 0.852 57.221 56.400 -0.052 0.000 0.801 58 E CB 0.088 29.738 29.700 -0.083 0.000 0.750 58 E HN -0.001 nan 8.360 nan 0.000 0.452 59 K N 0.741 121.214 120.400 0.122 0.000 2.057 59 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 59 K C 2.015 178.740 176.600 0.209 0.000 1.049 59 K CA 0.887 57.347 56.287 0.289 0.000 0.931 59 K CB -0.433 32.245 32.500 0.297 0.000 0.714 59 K HN 0.065 nan 8.250 nan 0.000 0.440 60 R N 1.451 121.931 120.500 -0.033 0.000 2.120 60 R HA -0.121 4.217 4.340 -0.002 0.000 0.234 60 R C 1.700 177.641 176.300 -0.598 0.000 1.123 60 R CA 1.396 57.144 56.100 -0.587 0.000 0.975 60 R CB 0.057 30.172 30.300 -0.308 0.000 0.866 60 R HN 0.286 nan 8.270 nan 0.000 0.446 61 E N -1.104 118.951 120.200 -0.240 0.000 2.152 61 E HA -0.084 4.265 4.350 -0.002 0.000 0.192 61 E C 1.804 178.321 176.600 -0.139 0.000 0.983 61 E CA 0.942 57.228 56.400 -0.190 0.000 0.818 61 E CB -0.094 29.519 29.700 -0.145 0.000 0.758 61 E HN 0.541 nan 8.360 nan 0.000 0.467 62 G N 1.073 109.866 108.800 -0.011 0.000 2.453 62 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.215 62 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.215 62 G C 1.476 176.479 174.900 0.172 0.000 1.201 62 G CA 1.124 46.296 45.100 0.120 0.000 0.784 62 G HN 0.433 nan 8.290 nan 0.000 0.545 63 Y N 0.458 120.850 120.300 0.155 0.000 2.403 63 Y HA 0.182 4.732 4.550 -0.001 0.000 0.291 63 Y C 2.168 178.155 175.900 0.145 0.000 1.143 63 Y CA 1.148 59.323 58.100 0.125 0.000 1.257 63 Y CB -0.479 38.114 38.460 0.223 0.000 0.984 63 Y HN 0.336 nan 8.280 nan 0.000 0.550 64 E N 0.463 120.715 120.200 0.087 0.000 2.112 64 E HA -0.107 4.242 4.350 -0.002 0.000 0.190 64 E C 2.329 179.008 176.600 0.132 0.000 0.979 64 E CA 0.475 56.929 56.400 0.090 0.000 0.814 64 E CB -0.060 29.585 29.700 -0.092 0.000 0.762 64 E HN 0.464 nan 8.360 nan 0.000 0.460 65 R N 0.304 120.881 120.500 0.129 0.000 2.075 65 R HA -0.093 4.246 4.340 -0.002 0.000 0.232 65 R C 2.289 178.835 176.300 0.409 0.000 1.126 65 R CA 0.786 57.010 56.100 0.206 0.000 0.963 65 R CB -0.086 30.273 30.300 0.097 0.000 0.858 65 R HN 0.166 nan 8.270 nan 0.000 0.435 66 L N 0.540 122.006 121.223 0.405 0.000 1.970 66 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 66 L C 2.406 179.354 176.870 0.130 0.000 1.071 66 L CA 1.393 56.387 54.840 0.256 0.000 0.751 66 L CB -0.488 41.642 42.059 0.118 0.000 0.889 66 L HN 0.239 nan 8.230 nan 0.000 0.432 67 L N -0.291 121.034 121.223 0.170 0.000 2.127 67 L HA -0.243 4.096 4.340 -0.002 0.000 0.211 67 L C 2.627 179.557 176.870 0.100 0.000 1.089 67 L CA 1.029 55.952 54.840 0.139 0.000 0.757 67 L CB -0.432 41.769 42.059 0.236 0.000 0.899 67 L HN 0.204 nan 8.230 nan 0.000 0.434 68 K N 0.110 120.584 120.400 0.124 0.000 2.025 68 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 68 K C 2.100 178.738 176.600 0.064 0.000 1.049 68 K CA 1.455 57.802 56.287 0.099 0.000 0.933 68 K CB -0.269 32.303 32.500 0.121 0.000 0.714 68 K HN 0.060 nan 8.250 nan 0.000 0.438 69 M N 0.629 120.266 119.600 0.061 0.000 2.117 69 M HA -0.182 4.297 4.480 -0.002 0.000 0.262 69 M C 2.007 178.197 176.300 -0.184 0.000 1.065 69 M CA 1.817 57.063 55.300 -0.089 0.000 1.114 69 M CB -0.480 31.830 32.600 -0.484 0.000 1.361 69 M HN 0.290 nan 8.290 nan 0.000 0.408 70 Q N 1.029 120.744 119.800 -0.142 0.000 2.014 70 Q HA -0.224 4.115 4.340 -0.002 0.000 0.207 70 Q C 1.477 177.372 176.000 -0.174 0.000 0.993 70 Q CA 2.866 58.580 55.803 -0.149 0.000 0.850 70 Q CB -0.368 28.337 28.738 -0.053 0.000 0.916 70 Q HN 0.586 nan 8.270 nan 0.000 0.417 71 N N -0.432 118.216 118.700 -0.088 0.000 2.289 71 N HA -0.140 4.599 4.740 -0.002 0.000 0.184 71 N C 1.529 176.979 175.510 -0.101 0.000 1.016 71 N CA 1.267 54.274 53.050 -0.072 0.000 0.872 71 N CB -0.023 38.453 38.487 -0.018 0.000 0.973 71 N HN 0.373 nan 8.380 nan 0.000 0.433 72 Q N -0.170 119.563 119.800 -0.113 0.000 2.079 72 Q HA 0.011 4.350 4.340 -0.002 0.000 0.200 72 Q C 1.462 177.340 176.000 -0.205 0.000 0.974 72 Q CA 0.861 56.595 55.803 -0.115 0.000 0.840 72 Q CB 0.074 28.774 28.738 -0.063 0.000 0.898 72 Q HN 0.307 nan 8.270 nan 0.000 0.430 73 R N -0.820 119.470 120.500 -0.350 0.000 2.148 73 R HA -0.005 4.334 4.340 -0.002 0.000 0.223 73 R C 1.562 177.615 176.300 -0.411 0.000 1.088 73 R CA 1.070 56.838 56.100 -0.553 0.000 0.985 73 R CB -0.225 29.306 30.300 -1.282 0.000 0.880 73 R HN 0.511 nan 8.270 nan 0.000 0.451 74 G N -0.901 107.726 108.800 -0.288 0.000 2.192 74 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.193 74 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.193 74 G C 0.577 175.435 174.900 -0.070 0.000 0.999 74 G CA -0.108 44.910 45.100 -0.135 0.000 0.659 74 G HN 0.647 nan 8.290 nan 0.000 0.503 75 G N -0.367 108.370 108.800 -0.105 0.000 2.716 75 G HA2 0.477 4.436 3.960 -0.002 0.000 0.251 75 G HA3 0.477 4.436 3.960 -0.002 0.000 0.251 75 G C -0.093 174.816 174.900 0.015 0.000 1.224 75 G CA -0.221 44.935 45.100 0.092 0.000 0.891 75 G HN 0.347 nan 8.290 nan 0.000 0.561 76 R N -0.386 120.124 120.500 0.017 0.000 2.513 76 R HA 0.523 4.862 4.340 -0.002 0.000 0.301 76 R C -0.021 176.236 176.300 -0.072 0.000 0.968 76 R CA -0.732 55.355 56.100 -0.022 0.000 0.872 76 R CB 1.560 31.851 30.300 -0.015 0.000 1.177 76 R HN 0.658 nan 8.270 nan 0.000 0.444 77 A N 4.448 127.205 122.820 -0.105 0.000 2.450 77 A HA 0.466 4.785 4.320 -0.002 0.000 0.255 77 A C -0.219 177.150 177.584 -0.358 0.000 1.096 77 A CA 0.007 51.883 52.037 -0.269 0.000 0.778 77 A CB 0.333 19.190 19.000 -0.238 0.000 1.031 77 A HN 0.578 nan 8.150 nan 0.000 0.494 78 L N 2.289 123.198 121.223 -0.524 0.000 2.410 78 L HA 0.554 4.893 4.340 -0.002 0.000 0.270 78 L C -1.390 175.125 176.870 -0.591 0.000 0.983 78 L CA -0.311 54.297 54.840 -0.388 0.000 0.822 78 L CB 1.880 43.829 42.059 -0.184 0.000 1.285 78 L HN 0.710 nan 8.230 nan 0.000 0.409 79 F N 1.268 121.213 119.950 -0.008 0.000 2.522 79 F HA 0.632 5.158 4.527 -0.002 0.000 0.324 79 F C 0.175 175.966 175.800 -0.014 0.000 1.077 79 F CA -0.606 57.383 58.000 -0.018 0.000 0.944 79 F CB 2.031 41.016 39.000 -0.026 0.000 1.175 79 F HN 0.348 nan 8.300 nan 0.000 0.468 80 Q N 0.545 120.448 119.800 0.172 0.000 2.451 80 Q HA 0.360 4.699 4.340 -0.002 0.000 0.281 80 Q C -1.398 174.656 176.000 0.091 0.000 1.099 80 Q CA -0.874 54.987 55.803 0.096 0.000 0.806 80 Q CB 1.683 30.452 28.738 0.051 0.000 1.419 80 Q HN 0.475 nan 8.270 nan 0.000 0.427 81 D N 0.648 121.086 120.400 0.064 0.000 2.461 81 D HA -0.023 4.616 4.640 -0.002 0.000 0.231 81 D C -0.348 175.992 176.300 0.066 0.000 1.208 81 D CA 1.050 55.084 54.000 0.056 0.000 0.879 81 D CB 0.345 41.174 40.800 0.048 0.000 1.220 81 D HN 0.350 nan 8.370 nan 0.000 0.480 82 I N 1.246 121.863 120.570 0.078 0.000 2.354 82 I HA 0.119 4.288 4.170 -0.002 0.000 0.286 82 I C 0.643 176.860 176.117 0.166 0.000 1.007 82 I CA -0.878 60.493 61.300 0.118 0.000 1.167 82 I CB 1.101 39.166 38.000 0.108 0.000 1.320 82 I HN 0.101 nan 8.210 nan 0.000 0.458 83 K N 7.832 128.301 120.400 0.115 0.000 2.451 83 K HA 0.082 4.401 4.320 -0.002 0.000 0.280 83 K C 0.312 176.943 176.600 0.052 0.000 1.020 83 K CA -0.324 56.006 56.287 0.072 0.000 1.008 83 K CB 0.765 33.283 32.500 0.031 0.000 0.917 83 K HN 0.629 nan 8.250 nan 0.000 0.478 84 K N 3.940 124.331 120.400 -0.016 0.000 2.285 84 K HA 0.115 4.434 4.320 -0.002 0.000 0.255 84 K C -2.420 174.021 176.600 -0.265 0.000 1.000 84 K CA -1.089 55.049 56.287 -0.248 0.000 0.887 84 K CB -0.222 32.184 32.500 -0.157 0.000 0.997 84 K HN 0.271 nan 8.250 nan 0.000 0.510 85 P HA 0.040 nan 4.420 nan 0.000 0.274 85 P C -0.071 177.153 177.300 -0.126 0.000 1.237 85 P CA -0.165 62.863 63.100 -0.120 0.000 0.793 85 P CB 1.017 32.762 31.700 0.076 0.000 0.977 86 A N 1.429 124.185 122.820 -0.108 0.000 1.917 86 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 86 A C 0.822 178.173 177.584 -0.388 0.000 1.182 86 A CA 1.667 53.578 52.037 -0.210 0.000 0.633 86 A CB -0.553 18.348 19.000 -0.165 0.000 0.819 86 A HN 0.559 nan 8.150 nan 0.000 0.448 87 E N -1.641 118.119 120.200 -0.732 0.000 2.339 87 E HA 0.388 4.737 4.350 -0.002 0.000 0.262 87 E C -0.719 175.446 176.600 -0.726 0.000 0.934 87 E CA -0.610 55.254 56.400 -0.893 0.000 0.802 87 E CB 0.862 29.696 29.700 -1.443 0.000 1.275 87 E HN 0.165 nan 8.360 nan 0.000 0.427 88 D N 0.099 120.170 120.400 -0.547 0.000 2.431 88 D HA 0.092 4.731 4.640 -0.002 0.000 0.227 88 D C -0.337 175.806 176.300 -0.261 0.000 1.030 88 D CA 0.654 54.503 54.000 -0.252 0.000 0.897 88 D CB 0.879 41.596 40.800 -0.138 0.000 1.058 88 D HN 0.307 nan 8.370 nan 0.000 0.500 89 E N -0.413 119.477 120.200 -0.516 0.000 2.238 89 E HA 0.278 4.627 4.350 -0.002 0.000 0.267 89 E C -0.478 175.544 176.600 -0.963 0.000 0.887 89 E CA -0.630 55.425 56.400 -0.576 0.000 0.769 89 E CB 1.779 31.330 29.700 -0.249 0.000 1.187 89 E HN 0.037 nan 8.360 nan 0.000 0.416 90 W N 1.723 122.241 121.300 -1.303 0.000 2.966 90 W HA 0.322 4.981 4.660 -0.001 0.000 0.406 90 W C 1.068 177.355 176.519 -0.386 0.000 1.027 90 W CA 0.190 57.127 57.345 -0.679 0.000 1.930 90 W CB 0.472 29.680 29.460 -0.421 0.000 1.144 90 W HN 0.983 nan 8.180 nan 0.000 0.626 91 G N 1.644 110.314 108.800 -0.217 0.000 2.583 91 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.292 91 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.292 91 G C 0.419 175.461 174.900 0.235 0.000 1.203 91 G CA 0.288 45.428 45.100 0.067 0.000 0.987 91 G HN 0.168 nan 8.290 nan 0.000 0.554 92 K N -0.177 120.361 120.400 0.230 0.000 2.109 92 K HA 0.560 4.879 4.320 -0.002 0.000 0.243 92 K C 1.865 178.715 176.600 0.416 0.000 1.006 92 K CA -0.003 56.453 56.287 0.280 0.000 0.917 92 K CB 0.667 33.277 32.500 0.183 0.000 1.081 92 K HN 0.463 nan 8.250 nan 0.000 0.468 93 T N 1.728 116.538 114.554 0.427 0.000 2.635 93 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 93 T C -1.150 173.714 174.700 0.273 0.000 1.040 93 T CA 1.593 63.925 62.100 0.386 0.000 1.156 93 T CB -0.903 68.070 68.868 0.174 0.000 0.863 93 T HN 0.477 nan 8.240 nan 0.000 0.430 94 P HA -0.028 nan 4.420 nan 0.000 0.218 94 P C 1.004 178.422 177.300 0.196 0.000 1.149 94 P CA 0.998 64.200 63.100 0.171 0.000 0.817 94 P CB -0.090 31.697 31.700 0.145 0.000 0.785 95 D N -0.366 120.164 120.400 0.216 0.000 2.097 95 D HA -0.129 4.510 4.640 -0.002 0.000 0.195 95 D C 2.017 178.475 176.300 0.264 0.000 0.989 95 D CA 1.678 55.801 54.000 0.205 0.000 0.827 95 D CB -0.896 40.014 40.800 0.183 0.000 0.966 95 D HN 0.073 nan 8.370 nan 0.000 0.456 96 A N 0.432 123.477 122.820 0.376 0.000 1.969 96 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 96 A C 2.111 179.884 177.584 0.313 0.000 1.169 96 A CA 1.322 53.611 52.037 0.420 0.000 0.635 96 A CB -0.397 19.034 19.000 0.719 0.000 0.810 96 A HN 0.122 nan 8.150 nan 0.000 0.445 97 M N -0.141 119.659 119.600 0.333 0.000 2.132 97 M HA -0.027 4.452 4.480 -0.002 0.000 0.263 97 M C 1.810 178.243 176.300 0.222 0.000 1.065 97 M CA 1.761 57.243 55.300 0.304 0.000 1.122 97 M CB -0.414 32.311 32.600 0.208 0.000 1.365 97 M HN 0.334 nan 8.290 nan 0.000 0.411 98 K N -0.595 119.913 120.400 0.181 0.000 2.057 98 K HA -0.041 4.278 4.320 -0.002 0.000 0.207 98 K C 1.940 178.617 176.600 0.128 0.000 1.049 98 K CA 1.404 57.773 56.287 0.137 0.000 0.931 98 K CB -0.405 32.164 32.500 0.115 0.000 0.714 98 K HN 0.431 nan 8.250 nan 0.000 0.440 99 A N 1.188 124.096 122.820 0.148 0.000 1.940 99 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 99 A C 2.283 179.916 177.584 0.083 0.000 1.176 99 A CA 1.976 54.096 52.037 0.138 0.000 0.631 99 A CB -0.654 18.495 19.000 0.248 0.000 0.814 99 A HN 0.365 nan 8.150 nan 0.000 0.446 100 A N -0.974 121.899 122.820 0.088 0.000 1.929 100 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 100 A C 2.158 179.833 177.584 0.152 0.000 1.176 100 A CA 1.977 54.083 52.037 0.115 0.000 0.628 100 A CB -0.467 18.675 19.000 0.237 0.000 0.816 100 A HN 0.614 nan 8.150 nan 0.000 0.444 101 M N 0.543 120.234 119.600 0.153 0.000 2.117 101 M HA -0.049 4.430 4.480 -0.002 0.000 0.262 101 M C 2.088 178.437 176.300 0.081 0.000 1.065 101 M CA 1.979 57.354 55.300 0.125 0.000 1.114 101 M CB -0.550 32.118 32.600 0.114 0.000 1.361 101 M HN 0.334 nan 8.290 nan 0.000 0.408 102 A N 0.057 122.916 122.820 0.066 0.000 1.877 102 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 102 A C 2.139 179.734 177.584 0.019 0.000 1.186 102 A CA 1.848 53.909 52.037 0.041 0.000 0.620 102 A CB -1.290 17.733 19.000 0.039 0.000 0.822 102 A HN 0.615 nan 8.150 nan 0.000 0.443 103 L N -0.322 120.900 121.223 -0.003 0.000 2.083 103 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 103 L C 2.089 178.936 176.870 -0.039 0.000 1.083 103 L CA 2.246 57.049 54.840 -0.062 0.000 0.752 103 L CB -0.599 41.350 42.059 -0.184 0.000 0.899 103 L HN 0.339 nan 8.230 nan 0.000 0.433 104 E N 0.131 120.346 120.200 0.025 0.000 2.046 104 E HA -0.190 4.159 4.350 -0.002 0.000 0.190 104 E C 2.225 178.850 176.600 0.041 0.000 0.982 104 E CA 1.148 57.577 56.400 0.049 0.000 0.800 104 E CB -0.243 29.517 29.700 0.100 0.000 0.756 104 E HN 0.524 nan 8.360 nan 0.000 0.449 105 K N 0.930 121.356 120.400 0.042 0.000 2.103 105 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 105 K C 2.197 178.816 176.600 0.031 0.000 1.048 105 K CA 1.336 57.646 56.287 0.039 0.000 0.930 105 K CB -0.081 32.440 32.500 0.035 0.000 0.716 105 K HN -0.028 nan 8.250 nan 0.000 0.444 106 K N 1.217 121.627 120.400 0.017 0.000 2.026 106 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 106 K C 1.993 178.606 176.600 0.020 0.000 1.048 106 K CA 1.271 57.564 56.287 0.011 0.000 0.929 106 K CB -0.066 32.429 32.500 -0.007 0.000 0.713 106 K HN 0.052 nan 8.250 nan 0.000 0.439 107 L N 1.113 122.340 121.223 0.007 0.000 2.093 107 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 107 L C 2.439 179.371 176.870 0.103 0.000 1.085 107 L CA 0.965 55.824 54.840 0.031 0.000 0.755 107 L CB -0.598 41.409 42.059 -0.087 0.000 0.904 107 L HN 0.317 nan 8.230 nan 0.000 0.435 108 N N 0.034 118.787 118.700 0.088 0.000 2.120 108 N HA -0.244 4.495 4.740 -0.002 0.000 0.188 108 N C 1.875 177.435 175.510 0.082 0.000 1.024 108 N CA 1.440 54.550 53.050 0.101 0.000 0.852 108 N CB -0.030 38.504 38.487 0.077 0.000 1.003 108 N HN 0.187 nan 8.380 nan 0.000 0.424 109 Q N 0.480 120.317 119.800 0.061 0.000 2.002 109 Q HA 0.045 4.384 4.340 -0.002 0.000 0.204 109 Q C 1.964 177.998 176.000 0.058 0.000 0.988 109 Q CA 2.334 58.167 55.803 0.049 0.000 0.843 109 Q CB -1.033 27.727 28.738 0.036 0.000 0.908 109 Q HN 0.394 nan 8.270 nan 0.000 0.420 110 A N 0.135 122.993 122.820 0.064 0.000 1.997 110 A HA -0.215 4.104 4.320 -0.002 0.000 0.221 110 A C 2.174 179.803 177.584 0.075 0.000 1.172 110 A CA 1.659 53.737 52.037 0.068 0.000 0.645 110 A CB -0.868 18.183 19.000 0.086 0.000 0.813 110 A HN 0.473 nan 8.150 nan 0.000 0.454 111 L N -1.000 120.281 121.223 0.097 0.000 1.988 111 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 111 L C 2.601 179.529 176.870 0.097 0.000 1.071 111 L CA 1.291 56.186 54.840 0.092 0.000 0.744 111 L CB -0.477 41.663 42.059 0.135 0.000 0.893 111 L HN 0.402 nan 8.230 nan 0.000 0.433 112 L N -0.449 120.825 121.223 0.086 0.000 2.079 112 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 112 L C 2.257 179.181 176.870 0.091 0.000 1.081 112 L CA 1.138 56.024 54.840 0.077 0.000 0.752 112 L CB -0.789 41.291 42.059 0.036 0.000 0.896 112 L HN 0.336 nan 8.230 nan 0.000 0.433 113 D N 0.150 120.589 120.400 0.065 0.000 2.084 113 D HA -0.198 4.441 4.640 -0.002 0.000 0.194 113 D C 2.078 178.407 176.300 0.049 0.000 0.990 113 D CA 1.091 55.121 54.000 0.049 0.000 0.826 113 D CB -0.326 40.493 40.800 0.032 0.000 0.971 113 D HN 0.139 nan 8.370 nan 0.000 0.453 114 L N 0.566 121.816 121.223 0.045 0.000 2.131 114 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 114 L C 2.123 179.011 176.870 0.031 0.000 1.092 114 L CA 1.706 56.556 54.840 0.017 0.000 0.759 114 L CB -0.572 41.483 42.059 -0.006 0.000 0.903 114 L HN 0.157 nan 8.230 nan 0.000 0.435 115 H N -0.578 118.493 119.070 0.001 0.000 2.363 115 H HA -0.015 4.540 4.556 -0.002 0.000 0.301 115 H C 1.975 177.306 175.328 0.005 0.000 1.074 115 H CA 1.360 57.414 56.048 0.011 0.000 1.354 115 H CB 0.205 29.981 29.762 0.023 0.000 1.397 115 H HN 0.429 nan 8.280 nan 0.000 0.516 116 A N 1.572 124.502 122.820 0.183 0.000 1.865 116 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 116 A C 2.546 180.149 177.584 0.031 0.000 1.191 116 A CA 1.603 53.708 52.037 0.114 0.000 0.623 116 A CB -1.086 17.960 19.000 0.077 0.000 0.826 116 A HN 0.422 nan 8.150 nan 0.000 0.444 117 L N 0.382 121.609 121.223 0.006 0.000 2.081 117 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 117 L C 2.303 179.139 176.870 -0.057 0.000 1.080 117 L CA 2.473 57.296 54.840 -0.029 0.000 0.754 117 L CB -1.114 40.921 42.059 -0.040 0.000 0.893 117 L HN 0.316 nan 8.230 nan 0.000 0.433 118 G N -1.858 106.892 108.800 -0.083 0.000 2.408 118 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 118 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 118 G C 1.547 176.385 174.900 -0.103 0.000 1.150 118 G CA 0.822 45.848 45.100 -0.123 0.000 0.776 118 G HN 0.502 nan 8.290 nan 0.000 0.542 119 S N 1.078 116.728 115.700 -0.083 0.000 2.383 119 S HA 0.057 4.526 4.470 -0.002 0.000 0.227 119 S C 2.763 177.353 174.600 -0.016 0.000 1.026 119 S CA 0.997 59.178 58.200 -0.031 0.000 0.981 119 S CB -0.314 62.906 63.200 0.033 0.000 0.818 119 S HN 0.557 nan 8.310 nan 0.000 0.472 120 A N 1.666 124.476 122.820 -0.016 0.000 1.972 120 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 120 A C 1.885 179.453 177.584 -0.026 0.000 1.169 120 A CA 1.092 53.119 52.037 -0.016 0.000 0.635 120 A CB -0.184 18.806 19.000 -0.016 0.000 0.810 120 A HN 0.242 nan 8.150 nan 0.000 0.446 121 R N -0.038 120.438 120.500 -0.040 0.000 2.427 121 R HA 0.082 4.421 4.340 -0.002 0.000 0.262 121 R C 0.224 176.505 176.300 -0.032 0.000 0.943 121 R CA 0.844 56.917 56.100 -0.045 0.000 1.081 121 R CB -1.033 29.223 30.300 -0.072 0.000 1.166 121 R HN 0.694 nan 8.270 nan 0.000 0.534 122 T N -0.432 114.107 114.554 -0.025 0.000 3.549 122 T HA -0.211 4.138 4.350 -0.002 0.000 0.398 122 T C -0.308 174.389 174.700 -0.005 0.000 0.766 122 T CA 0.737 62.830 62.100 -0.013 0.000 2.007 122 T CB -1.452 67.414 68.868 -0.004 0.000 1.727 122 T HN 0.146 nan 8.240 nan 0.000 0.693 123 D N 1.959 122.351 120.400 -0.013 0.000 2.479 123 D HA 0.327 4.966 4.640 -0.002 0.000 0.247 123 D C -0.521 175.787 176.300 0.014 0.000 1.119 123 D CA -2.440 51.571 54.000 0.019 0.000 0.922 123 D CB 1.507 42.319 40.800 0.020 0.000 1.014 123 D HN 0.241 nan 8.370 nan 0.000 0.510 124 P HA -0.188 nan 4.420 nan 0.000 0.218 124 P C 1.433 178.771 177.300 0.063 0.000 1.149 124 P CA 0.919 64.040 63.100 0.034 0.000 0.817 124 P CB 0.305 32.035 31.700 0.050 0.000 0.785 125 H N 0.448 119.531 119.070 0.021 0.000 2.267 125 H HA -0.133 4.421 4.556 -0.002 0.000 0.297 125 H C 2.023 177.390 175.328 0.065 0.000 1.080 125 H CA 1.578 57.651 56.048 0.043 0.000 1.278 125 H CB -0.484 29.296 29.762 0.031 0.000 1.365 125 H HN -0.050 nan 8.280 nan 0.000 0.489 126 L N 0.779 122.008 121.223 0.011 0.000 2.127 126 L HA -0.166 4.173 4.340 -0.002 0.000 0.211 126 L C 2.684 179.525 176.870 -0.049 0.000 1.089 126 L CA 1.515 56.324 54.840 -0.051 0.000 0.757 126 L CB -0.962 41.095 42.059 -0.005 0.000 0.899 126 L HN 0.346 nan 8.230 nan 0.000 0.434 127 C N -0.448 118.784 119.300 -0.113 0.000 2.446 127 C HA -0.117 4.342 4.460 -0.002 0.000 0.277 127 C C 2.449 177.440 174.990 0.002 0.000 1.275 127 C CA 0.965 59.852 59.018 -0.218 0.000 1.727 127 C CB -0.912 26.648 27.740 -0.300 0.000 2.010 127 C HN 0.681 nan 8.230 nan 0.000 0.486 128 D N -0.203 120.195 120.400 -0.004 0.000 2.097 128 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 128 D C 1.853 178.140 176.300 -0.022 0.000 0.984 128 D CA 1.031 55.028 54.000 -0.005 0.000 0.826 128 D CB -0.406 40.376 40.800 -0.031 0.000 0.973 128 D HN 0.437 nan 8.370 nan 0.000 0.460 129 F N 0.833 120.648 119.950 -0.226 0.000 2.115 129 F HA -0.193 4.333 4.527 -0.002 0.000 0.300 129 F C 1.966 177.774 175.800 0.013 0.000 1.092 129 F CA 1.439 59.334 58.000 -0.175 0.000 1.245 129 F CB -0.239 38.657 39.000 -0.174 0.000 0.995 129 F HN 0.018 nan 8.300 nan 0.000 0.481 130 L N -0.292 121.120 121.223 0.314 0.000 2.109 130 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 130 L C 2.398 179.398 176.870 0.217 0.000 1.086 130 L CA 1.366 56.389 54.840 0.304 0.000 0.760 130 L CB -0.714 41.509 42.059 0.273 0.000 0.910 130 L HN 0.167 nan 8.230 nan 0.000 0.437 131 E N -0.432 119.862 120.200 0.156 0.000 2.051 131 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 131 E C 2.069 178.668 176.600 -0.002 0.000 0.991 131 E CA 1.846 58.299 56.400 0.088 0.000 0.799 131 E CB -0.090 29.659 29.700 0.080 0.000 0.748 131 E HN 0.409 nan 8.360 nan 0.000 0.449 132 T N 0.136 114.619 114.554 -0.119 0.000 2.701 132 T HA -0.103 4.246 4.350 -0.002 0.000 0.263 132 T C 1.539 176.080 174.700 -0.266 0.000 1.040 132 T CA 1.185 63.122 62.100 -0.273 0.000 1.147 132 T CB -0.156 68.395 68.868 -0.529 0.000 0.865 132 T HN 0.222 nan 8.240 nan 0.000 0.426 133 H N -1.030 117.928 119.070 -0.186 0.000 2.547 133 H HA 0.291 4.846 4.556 -0.002 0.000 0.272 133 H C 1.209 176.262 175.328 -0.458 0.000 0.971 133 H CA 0.394 56.209 56.048 -0.388 0.000 1.245 133 H CB 0.079 29.414 29.762 -0.710 0.000 1.440 133 H HN 0.432 nan 8.280 nan 0.000 0.540 134 F N -1.008 118.944 119.950 0.003 0.000 2.729 134 F HA 0.160 4.686 4.527 -0.001 0.000 0.304 134 F C 2.076 177.917 175.800 0.068 0.000 1.008 134 F CA -0.078 57.960 58.000 0.063 0.000 1.188 134 F CB 0.235 39.299 39.000 0.107 0.000 0.980 134 F HN -0.116 nan 8.300 nan 0.000 0.627 135 L N 0.314 121.681 121.223 0.239 0.000 1.994 135 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 135 L C 2.015 178.936 176.870 0.085 0.000 1.071 135 L CA 1.885 56.808 54.840 0.139 0.000 0.745 135 L CB -0.490 41.620 42.059 0.085 0.000 0.892 135 L HN 0.087 nan 8.230 nan 0.000 0.431 136 D N -0.576 119.855 120.400 0.052 0.000 2.219 136 D HA -0.166 4.473 4.640 -0.002 0.000 0.205 136 D C 2.111 178.426 176.300 0.026 0.000 0.970 136 D CA 0.715 54.731 54.000 0.026 0.000 0.851 136 D CB 0.203 41.007 40.800 0.006 0.000 0.943 136 D HN 0.124 nan 8.370 nan 0.000 0.488 137 E N 0.621 120.839 120.200 0.031 0.000 2.031 137 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 137 E C 2.066 178.695 176.600 0.048 0.000 0.994 137 E CA 0.769 57.180 56.400 0.018 0.000 0.800 137 E CB -0.296 29.396 29.700 -0.014 0.000 0.752 137 E HN 0.411 nan 8.360 nan 0.000 0.447 138 E N 0.530 120.786 120.200 0.094 0.000 2.118 138 E HA -0.118 4.231 4.350 -0.002 0.000 0.195 138 E C 2.307 178.948 176.600 0.067 0.000 0.992 138 E CA 0.545 57.006 56.400 0.102 0.000 0.804 138 E CB -0.225 29.561 29.700 0.144 0.000 0.741 138 E HN 0.069 nan 8.360 nan 0.000 0.458 139 V N 1.598 121.544 119.914 0.053 0.000 2.255 139 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 139 V C 2.338 178.446 176.094 0.024 0.000 1.051 139 V CA 1.983 64.303 62.300 0.034 0.000 1.018 139 V CB -0.385 31.452 31.823 0.023 0.000 0.641 139 V HN 0.231 nan 8.190 nan 0.000 0.445 140 K N -0.406 120.005 120.400 0.017 0.000 2.026 140 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 140 K C 2.121 178.725 176.600 0.007 0.000 1.048 140 K CA 1.584 57.874 56.287 0.005 0.000 0.929 140 K CB -0.517 31.982 32.500 -0.001 0.000 0.713 140 K HN 0.283 nan 8.250 nan 0.000 0.439 141 L N 1.789 123.023 121.223 0.020 0.000 2.079 141 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 141 L C 1.852 178.751 176.870 0.049 0.000 1.081 141 L CA 1.575 56.434 54.840 0.031 0.000 0.752 141 L CB -0.338 41.742 42.059 0.035 0.000 0.896 141 L HN 0.164 nan 8.230 nan 0.000 0.433 142 I N -0.503 120.095 120.570 0.048 0.000 2.163 142 I HA -0.277 3.892 4.170 -0.002 0.000 0.240 142 I C 2.485 178.616 176.117 0.024 0.000 1.081 142 I CA 1.417 62.747 61.300 0.050 0.000 1.353 142 I CB -0.452 37.576 38.000 0.047 0.000 1.054 142 I HN 0.240 nan 8.210 nan 0.000 0.407 143 K N 1.812 122.215 120.400 0.005 0.000 2.074 143 K HA -0.256 4.063 4.320 -0.002 0.000 0.209 143 K C 1.993 178.560 176.600 -0.055 0.000 1.048 143 K CA 1.789 58.066 56.287 -0.017 0.000 0.926 143 K CB -0.298 32.192 32.500 -0.017 0.000 0.713 143 K HN 0.121 nan 8.250 nan 0.000 0.444 144 K N -0.269 120.089 120.400 -0.069 0.000 2.026 144 K HA -0.080 4.239 4.320 -0.002 0.000 0.208 144 K C 2.102 178.532 176.600 -0.284 0.000 1.048 144 K CA 1.915 58.094 56.287 -0.180 0.000 0.929 144 K CB -0.123 32.323 32.500 -0.091 0.000 0.713 144 K HN 0.192 nan 8.250 nan 0.000 0.439 145 M N -0.371 119.199 119.600 -0.051 0.000 2.213 145 M HA -0.081 4.398 4.480 -0.002 0.000 0.263 145 M C 2.171 178.490 176.300 0.032 0.000 1.062 145 M CA 1.553 56.892 55.300 0.064 0.000 1.105 145 M CB -0.277 32.430 32.600 0.179 0.000 1.385 145 M HN 0.352 nan 8.290 nan 0.000 0.417 146 G N 0.402 109.200 108.800 -0.003 0.000 2.404 146 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.215 146 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.215 146 G C 1.134 176.027 174.900 -0.010 0.000 1.174 146 G CA 0.830 45.933 45.100 0.006 0.000 0.780 146 G HN 0.348 nan 8.290 nan 0.000 0.537 147 D N 0.300 120.659 120.400 -0.069 0.000 2.123 147 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 147 D C 2.175 178.476 176.300 0.000 0.000 0.992 147 D CA 1.024 54.984 54.000 -0.066 0.000 0.833 147 D CB -0.295 40.423 40.800 -0.136 0.000 0.954 147 D HN 0.252 nan 8.370 nan 0.000 0.455 148 H N 0.693 119.744 119.070 -0.032 0.000 2.319 148 H HA -0.033 4.522 4.556 -0.002 0.000 0.299 148 H C 2.538 177.846 175.328 -0.033 0.000 1.092 148 H CA 0.505 56.508 56.048 -0.075 0.000 1.302 148 H CB -0.723 28.943 29.762 -0.160 0.000 1.373 148 H HN 0.153 nan 8.280 nan 0.000 0.497 149 L N 0.048 121.347 121.223 0.127 0.000 2.042 149 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 149 L C 2.467 179.392 176.870 0.092 0.000 1.076 149 L CA 1.724 56.623 54.840 0.099 0.000 0.749 149 L CB -0.525 41.584 42.059 0.082 0.000 0.893 149 L HN 0.299 nan 8.230 nan 0.000 0.432 150 T N -0.787 113.806 114.554 0.065 0.000 2.746 150 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 150 T C 1.681 176.436 174.700 0.092 0.000 1.039 150 T CA 1.371 63.508 62.100 0.060 0.000 1.142 150 T CB -0.242 68.645 68.868 0.032 0.000 0.866 150 T HN 0.327 nan 8.240 nan 0.000 0.444 151 N N 1.140 119.886 118.700 0.077 0.000 2.171 151 N HA 0.085 4.824 4.740 -0.002 0.000 0.184 151 N C 1.974 177.517 175.510 0.056 0.000 1.021 151 N CA 0.700 53.788 53.050 0.062 0.000 0.854 151 N CB -0.395 38.124 38.487 0.053 0.000 0.994 151 N HN 0.328 nan 8.380 nan 0.000 0.426 152 L N 0.732 121.991 121.223 0.061 0.000 2.012 152 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 152 L C 2.571 179.484 176.870 0.072 0.000 1.073 152 L CA 1.299 56.168 54.840 0.047 0.000 0.748 152 L CB -0.700 41.391 42.059 0.053 0.000 0.891 152 L HN 0.360 nan 8.230 nan 0.000 0.431 153 H N 0.706 119.791 119.070 0.024 0.000 2.421 153 H HA -0.190 4.365 4.556 -0.002 0.000 0.298 153 H C 2.331 177.670 175.328 0.018 0.000 1.087 153 H CA 1.652 57.715 56.048 0.026 0.000 1.330 153 H CB 0.126 29.905 29.762 0.029 0.000 1.388 153 H HN 0.242 nan 8.280 nan 0.000 0.526 154 R N 0.754 121.306 120.500 0.087 0.000 2.148 154 R HA -0.012 4.327 4.340 -0.002 0.000 0.227 154 R C 1.352 177.634 176.300 -0.029 0.000 1.103 154 R CA 0.350 56.471 56.100 0.035 0.000 0.983 154 R CB -0.149 30.191 30.300 0.065 0.000 0.874 154 R HN 0.289 nan 8.270 nan 0.000 0.451 155 L N 0.972 122.177 121.223 -0.030 0.000 2.994 155 L HA 0.071 4.410 4.340 -0.002 0.000 0.256 155 L C 1.179 178.016 176.870 -0.055 0.000 1.315 155 L CA 0.082 54.902 54.840 -0.034 0.000 1.143 155 L CB 0.020 42.065 42.059 -0.023 0.000 1.530 155 L HN 0.406 nan 8.230 nan 0.000 0.422 156 G N -1.056 107.694 108.800 -0.083 0.000 2.732 156 G HA2 0.273 4.232 3.960 -0.002 0.000 0.206 156 G HA3 0.273 4.232 3.960 -0.002 0.000 0.206 156 G C 0.779 175.643 174.900 -0.060 0.000 1.253 156 G CA 0.664 45.710 45.100 -0.090 0.000 0.796 156 G HN 0.415 nan 8.290 nan 0.000 0.616 157 G N 0.597 109.362 108.800 -0.059 0.000 3.329 157 G HA2 0.432 4.391 3.960 -0.002 0.000 0.180 157 G HA3 0.432 4.391 3.960 -0.002 0.000 0.180 157 G C -0.821 174.067 174.900 -0.020 0.000 1.640 157 G CA 0.354 45.434 45.100 -0.033 0.000 1.018 157 G HN 0.161 nan 8.290 nan 0.000 0.581 158 P HA -0.071 nan 4.420 nan 0.000 0.216 158 P C 1.074 178.372 177.300 -0.003 0.000 1.154 158 P CA 1.333 64.431 63.100 -0.005 0.000 0.865 158 P CB 0.093 31.794 31.700 0.001 0.000 0.789 159 E N -1.155 119.044 120.200 -0.002 0.000 2.444 159 E HA 0.297 4.646 4.350 -0.002 0.000 0.191 159 E C 0.723 177.321 176.600 -0.003 0.000 1.041 159 E CA -0.494 55.907 56.400 0.001 0.000 0.883 159 E CB 0.023 29.729 29.700 0.010 0.000 1.024 159 E HN 0.217 nan 8.360 nan 0.000 0.470 160 A N 0.000 122.814 122.820 -0.010 0.000 2.254 160 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 160 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 160 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486