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 3k6a_1_D DATA FIRST_RESID 3 DATA SEQUENCE KAKIGIVTVS DRASAGIYED ISGKAIIDTL NDYLTSEWEP IYQVIPDEQD DATA SEQUENCE VIETTLIKXA DEQDCCLIVT TGGTGPAKRD VTPEATEAVC DRXXPGFGEL DATA SEQUENCE XRAESLKFVP TAILSRQTAG LRGDSLIVNL PGKPKSIREC LDAVFPAIPY DATA SEQUENCE CIDLXEGPYL ECNEAVIKPF RP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.670 176.600 0.116 0.000 0.988 3 K CA 0.000 56.342 56.287 0.091 0.000 0.838 3 K CB 0.000 32.550 32.500 0.083 0.000 1.064 4 A N 1.781 124.699 122.820 0.164 0.000 2.450 4 A HA 0.301 4.621 4.320 -0.000 0.000 0.255 4 A C -0.770 176.951 177.584 0.228 0.000 1.096 4 A CA 0.437 52.588 52.037 0.189 0.000 0.778 4 A CB 0.013 19.149 19.000 0.228 0.000 1.031 4 A HN 0.461 nan 8.150 nan 0.000 0.494 5 K N 2.274 122.785 120.400 0.185 0.000 2.323 5 K HA 0.601 4.921 4.320 -0.000 0.000 0.259 5 K C -1.287 175.443 176.600 0.218 0.000 0.947 5 K CA -0.108 56.297 56.287 0.197 0.000 0.819 5 K CB 1.907 34.480 32.500 0.121 0.000 1.109 5 K HN 0.655 nan 8.250 nan 0.000 0.429 6 I N 1.913 122.672 120.570 0.316 0.000 2.389 6 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 6 I C 0.427 176.692 176.117 0.246 0.000 0.999 6 I CA -0.772 60.691 61.300 0.272 0.000 1.129 6 I CB 1.978 40.143 38.000 0.276 0.000 1.288 6 I HN 0.654 nan 8.210 nan 0.000 0.444 7 G N 6.978 115.874 108.800 0.160 0.000 2.372 7 G HA2 0.684 4.644 3.960 -0.000 0.000 0.283 7 G HA3 0.684 4.644 3.960 -0.000 0.000 0.283 7 G C -0.670 174.315 174.900 0.141 0.000 1.177 7 G CA -0.288 44.892 45.100 0.134 0.000 0.842 7 G HN 0.522 nan 8.290 nan 0.000 0.503 8 I N 1.894 122.561 120.570 0.162 0.000 2.439 8 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 8 I C -0.621 175.548 176.117 0.086 0.000 1.021 8 I CA -0.764 60.642 61.300 0.176 0.000 1.091 8 I CB 2.428 40.612 38.000 0.307 0.000 1.242 8 I HN 0.099 nan 8.210 nan 0.000 0.439 9 V N 4.703 124.639 119.914 0.037 0.000 2.378 9 V HA 0.369 4.489 4.120 -0.000 0.000 0.288 9 V C 0.120 176.204 176.094 -0.017 0.000 1.016 9 V CA -0.476 61.800 62.300 -0.041 0.000 0.840 9 V CB 1.617 33.423 31.823 -0.029 0.000 0.994 9 V HN 0.673 nan 8.190 nan 0.000 0.431 10 T N 4.879 119.394 114.554 -0.064 0.000 2.733 10 T HA 0.423 4.773 4.350 -0.000 0.000 0.294 10 T C -0.067 174.625 174.700 -0.013 0.000 0.956 10 T CA -0.214 61.894 62.100 0.013 0.000 0.987 10 T CB 1.118 70.041 68.868 0.092 0.000 0.920 10 T HN 0.375 nan 8.240 nan 0.000 0.470 11 V N 3.863 123.780 119.914 0.004 0.000 2.333 11 V HA 0.667 4.787 4.120 -0.000 0.000 0.274 11 V C 0.211 176.294 176.094 -0.019 0.000 1.028 11 V CA -0.495 61.795 62.300 -0.016 0.000 0.851 11 V CB 1.000 32.817 31.823 -0.011 0.000 1.000 11 V HN 0.895 nan 8.190 nan 0.000 0.456 12 S N 2.271 117.936 115.700 -0.058 0.000 2.536 12 S HA 0.375 4.845 4.470 -0.000 0.000 0.271 12 S C 0.417 174.926 174.600 -0.153 0.000 1.134 12 S CA -0.429 57.701 58.200 -0.117 0.000 0.897 12 S CB 1.937 65.020 63.200 -0.195 0.000 1.094 12 S HN 0.854 nan 8.310 nan 0.000 0.473 13 D N 3.106 123.415 120.400 -0.152 0.000 2.312 13 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 13 D C 1.055 177.247 176.300 -0.181 0.000 0.964 13 D CA 0.652 54.573 54.000 -0.132 0.000 0.877 13 D CB -0.131 40.614 40.800 -0.091 0.000 0.924 13 D HN 0.553 nan 8.370 nan 0.000 0.515 14 R N -0.005 120.300 120.500 -0.325 0.000 2.466 14 R HA 0.479 4.819 4.340 -0.000 0.000 0.279 14 R C 1.736 177.817 176.300 -0.364 0.000 0.976 14 R CA 0.322 56.189 56.100 -0.389 0.000 1.081 14 R CB 0.382 30.305 30.300 -0.628 0.000 1.215 14 R HN 0.152 nan 8.270 nan 0.000 0.546 15 A N 1.283 123.951 122.820 -0.254 0.000 1.940 15 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 15 A C 2.137 179.691 177.584 -0.050 0.000 1.176 15 A CA 2.131 54.092 52.037 -0.126 0.000 0.631 15 A CB -0.403 18.542 19.000 -0.093 0.000 0.814 15 A HN 0.407 nan 8.150 nan 0.000 0.446 16 S N -0.348 115.320 115.700 -0.054 0.000 2.481 16 S HA 0.358 4.828 4.470 -0.000 0.000 0.231 16 S C 0.962 175.564 174.600 0.003 0.000 0.996 16 S CA 0.401 58.588 58.200 -0.021 0.000 0.942 16 S CB -0.578 62.606 63.200 -0.025 0.000 0.768 16 S HN 0.958 nan 8.310 nan 0.000 0.520 17 A N 1.512 124.336 122.820 0.006 0.000 2.350 17 A HA 0.657 4.977 4.320 -0.000 0.000 0.293 17 A C 1.468 179.113 177.584 0.101 0.000 1.231 17 A CA -0.150 51.916 52.037 0.049 0.000 0.883 17 A CB -0.045 18.988 19.000 0.054 0.000 1.133 17 A HN 0.337 nan 8.150 nan 0.000 0.533 18 G N 2.593 111.439 108.800 0.076 0.000 2.476 18 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 18 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 18 G C 1.227 176.184 174.900 0.093 0.000 1.164 18 G CA 1.444 46.592 45.100 0.080 0.000 0.768 18 G HN 1.149 nan 8.290 nan 0.000 0.560 19 I N -2.273 118.349 120.570 0.086 0.000 3.334 19 I HA 0.229 4.399 4.170 -0.000 0.000 0.282 19 I C 0.902 177.084 176.117 0.108 0.000 1.313 19 I CA -0.505 60.840 61.300 0.075 0.000 1.396 19 I CB -0.373 37.660 38.000 0.055 0.000 1.054 19 I HN 0.035 nan 8.210 nan 0.000 0.495 20 Y N 3.598 123.911 120.300 0.021 0.000 2.537 20 Y HA 0.211 4.761 4.550 0.000 0.000 0.339 20 Y C 0.525 176.444 175.900 0.031 0.000 1.066 20 Y CA -0.738 57.377 58.100 0.024 0.000 1.357 20 Y CB 0.187 38.663 38.460 0.026 0.000 1.175 20 Y HN 0.225 nan 8.280 nan 0.000 0.525 21 E N 4.871 124.809 120.200 -0.437 0.000 2.070 21 E HA 0.038 4.388 4.350 -0.000 0.000 0.282 21 E C -1.050 175.083 176.600 -0.779 0.000 1.104 21 E CA -0.205 55.938 56.400 -0.429 0.000 0.876 21 E CB 0.012 29.564 29.700 -0.246 0.000 1.055 21 E HN 0.567 nan 8.360 nan 0.000 0.401 22 D N 5.126 125.205 120.400 -0.533 0.000 2.508 22 D HA -0.017 4.623 4.640 -0.000 0.000 0.224 22 D C 1.195 177.401 176.300 -0.157 0.000 1.171 22 D CA -0.117 53.682 54.000 -0.335 0.000 1.006 22 D CB -0.256 40.592 40.800 0.081 0.000 1.073 22 D HN 0.670 nan 8.370 nan 0.000 0.513 23 I N -0.295 120.168 120.570 -0.178 0.000 2.394 23 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 23 I C 1.531 177.631 176.117 -0.029 0.000 1.136 23 I CA 0.471 61.717 61.300 -0.090 0.000 1.425 23 I CB -0.154 37.797 38.000 -0.081 0.000 1.079 23 I HN 0.039 nan 8.210 nan 0.000 0.425 24 S N 1.949 117.658 115.700 0.016 0.000 2.345 24 S HA -0.031 4.439 4.470 -0.000 0.000 0.220 24 S C 2.145 176.784 174.600 0.066 0.000 1.031 24 S CA 1.373 59.603 58.200 0.050 0.000 0.996 24 S CB -1.059 62.193 63.200 0.087 0.000 0.882 24 S HN 0.707 nan 8.310 nan 0.000 0.445 25 G N 2.057 110.930 108.800 0.121 0.000 2.440 25 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 25 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 25 G C 1.439 176.363 174.900 0.040 0.000 1.154 25 G CA 1.483 46.692 45.100 0.182 0.000 0.767 25 G HN 0.408 nan 8.290 nan 0.000 0.552 26 K N 1.280 121.664 120.400 -0.028 0.000 2.057 26 K HA 0.099 4.419 4.320 -0.000 0.000 0.207 26 K C 2.697 179.265 176.600 -0.054 0.000 1.049 26 K CA 1.615 57.856 56.287 -0.077 0.000 0.931 26 K CB -0.839 31.607 32.500 -0.091 0.000 0.714 26 K HN 0.187 nan 8.250 nan 0.000 0.440 27 A N 0.682 123.479 122.820 -0.038 0.000 1.908 27 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 27 A C 2.287 179.832 177.584 -0.065 0.000 1.181 27 A CA 1.877 53.885 52.037 -0.048 0.000 0.627 27 A CB -0.701 18.279 19.000 -0.033 0.000 0.818 27 A HN 0.363 nan 8.150 nan 0.000 0.445 28 I N -0.536 120.015 120.570 -0.031 0.000 2.142 28 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 28 I C 2.347 178.434 176.117 -0.050 0.000 1.078 28 I CA 1.507 62.784 61.300 -0.039 0.000 1.343 28 I CB -0.399 37.623 38.000 0.036 0.000 1.046 28 I HN 0.292 nan 8.210 nan 0.000 0.405 29 I N 0.730 121.312 120.570 0.019 0.000 2.163 29 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 29 I C 2.105 178.252 176.117 0.049 0.000 1.085 29 I CA 1.481 62.841 61.300 0.100 0.000 1.347 29 I CB -0.531 37.492 38.000 0.039 0.000 1.044 29 I HN 0.249 nan 8.210 nan 0.000 0.408 30 D N 0.333 120.713 120.400 -0.035 0.000 2.117 30 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 30 D C 2.258 178.475 176.300 -0.140 0.000 0.987 30 D CA 1.597 55.561 54.000 -0.060 0.000 0.829 30 D CB -0.403 40.357 40.800 -0.068 0.000 0.961 30 D HN 0.277 nan 8.370 nan 0.000 0.460 31 T N 1.043 115.449 114.554 -0.246 0.000 2.708 31 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 31 T C 2.219 176.440 174.700 -0.798 0.000 1.037 31 T CA 0.563 62.352 62.100 -0.519 0.000 1.146 31 T CB -0.296 68.235 68.868 -0.562 0.000 0.865 31 T HN 0.118 nan 8.240 nan 0.000 0.435 32 L N 1.131 121.994 121.223 -0.601 0.000 2.046 32 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 32 L C 2.622 179.300 176.870 -0.320 0.000 1.077 32 L CA 0.953 55.405 54.840 -0.647 0.000 0.747 32 L CB -0.600 41.045 42.059 -0.689 0.000 0.896 32 L HN 0.228 nan 8.230 nan 0.000 0.432 33 N N 0.061 118.789 118.700 0.047 0.000 2.149 33 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 33 N C 1.405 176.961 175.510 0.076 0.000 1.019 33 N CA 1.400 54.584 53.050 0.223 0.000 0.857 33 N CB -0.277 38.327 38.487 0.196 0.000 0.997 33 N HN 0.339 nan 8.380 nan 0.000 0.426 34 D N -0.258 120.117 120.400 -0.042 0.000 2.149 34 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 34 D C 1.788 178.150 176.300 0.103 0.000 0.972 34 D CA 0.720 54.723 54.000 0.004 0.000 0.835 34 D CB -0.262 40.514 40.800 -0.039 0.000 0.966 34 D HN 0.263 nan 8.370 nan 0.000 0.476 35 Y N 0.647 120.844 120.300 -0.171 0.000 2.163 35 Y HA 0.068 4.618 4.550 -0.000 0.000 0.288 35 Y C 1.296 177.118 175.900 -0.129 0.000 1.136 35 Y CA 0.291 58.254 58.100 -0.229 0.000 1.147 35 Y CB -0.715 37.407 38.460 -0.562 0.000 0.987 35 Y HN -0.090 nan 8.280 nan 0.000 0.509 36 L N 0.568 121.818 121.223 0.045 0.000 2.289 36 L HA 0.207 4.547 4.340 -0.000 0.000 0.285 36 L C 1.285 178.236 176.870 0.136 0.000 1.049 36 L CA 0.023 54.890 54.840 0.045 0.000 0.804 36 L CB 1.565 43.532 42.059 -0.154 0.000 1.195 36 L HN 0.056 nan 8.230 nan 0.000 0.428 37 T N -3.329 111.304 114.554 0.133 0.000 2.990 37 T HA 0.069 4.419 4.350 -0.000 0.000 0.249 37 T C 0.829 175.624 174.700 0.159 0.000 1.039 37 T CA 0.045 62.228 62.100 0.137 0.000 1.036 37 T CB 0.146 69.076 68.868 0.103 0.000 0.994 37 T HN 0.555 nan 8.240 nan 0.000 0.489 38 S N 1.371 117.177 115.700 0.177 0.000 2.603 38 S HA 0.301 4.771 4.470 -0.000 0.000 0.268 38 S C -0.208 174.550 174.600 0.265 0.000 1.317 38 S CA -0.865 57.450 58.200 0.192 0.000 1.012 38 S CB 0.627 63.939 63.200 0.187 0.000 0.926 38 S HN 0.456 nan 8.310 nan 0.000 0.539 39 E N 2.196 122.525 120.200 0.215 0.000 2.324 39 E HA 0.179 4.529 4.350 -0.000 0.000 0.271 39 E C -0.422 176.362 176.600 0.306 0.000 1.028 39 E CA -0.060 56.464 56.400 0.206 0.000 0.890 39 E CB 0.396 30.162 29.700 0.110 0.000 1.004 39 E HN 0.705 nan 8.360 nan 0.000 0.431 40 W N 2.119 123.449 121.300 0.051 0.000 3.075 40 W HA 0.534 5.194 4.660 -0.000 0.000 0.334 40 W C -1.256 175.287 176.519 0.040 0.000 1.243 40 W CA -1.001 56.376 57.345 0.054 0.000 1.170 40 W CB 0.712 30.214 29.460 0.071 0.000 1.452 40 W HN 0.333 nan 8.180 nan 0.000 0.572 41 E N 2.794 122.985 120.200 -0.014 0.000 2.224 41 E HA 0.357 4.707 4.350 -0.000 0.000 0.265 41 E C -2.413 174.140 176.600 -0.078 0.000 0.878 41 E CA -2.040 54.221 56.400 -0.231 0.000 0.759 41 E CB 3.146 32.807 29.700 -0.064 0.000 1.164 41 E HN -0.051 nan 8.360 nan 0.000 0.414 42 P HA 0.239 nan 4.420 nan 0.000 0.280 42 P C -0.506 176.844 177.300 0.083 0.000 1.244 42 P CA -0.085 63.051 63.100 0.059 0.000 0.784 42 P CB 0.976 32.653 31.700 -0.038 0.000 0.913 43 I N 3.952 124.620 120.570 0.164 0.000 2.382 43 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 43 I C -0.592 175.640 176.117 0.191 0.000 1.002 43 I CA -0.870 60.512 61.300 0.137 0.000 1.135 43 I CB 1.124 39.184 38.000 0.101 0.000 1.288 43 I HN 0.360 nan 8.210 nan 0.000 0.448 44 Y N 6.696 127.018 120.300 0.037 0.000 2.376 44 Y HA 0.503 5.053 4.550 0.000 0.000 0.340 44 Y C -0.947 174.973 175.900 0.033 0.000 0.965 44 Y CA -0.410 57.714 58.100 0.041 0.000 1.078 44 Y CB 1.428 39.909 38.460 0.034 0.000 1.193 44 Y HN 0.452 nan 8.280 nan 0.000 0.452 45 Q N 4.957 124.408 119.800 -0.582 0.000 2.315 45 Q HA 0.485 4.825 4.340 -0.000 0.000 0.273 45 Q C -1.673 173.958 176.000 -0.615 0.000 1.053 45 Q CA -0.892 54.627 55.803 -0.475 0.000 0.817 45 Q CB 2.846 31.467 28.738 -0.195 0.000 1.326 45 Q HN 0.608 nan 8.270 nan 0.000 0.423 46 V N 4.513 124.162 119.914 -0.441 0.000 2.384 46 V HA 0.604 4.724 4.120 -0.000 0.000 0.287 46 V C 0.136 176.158 176.094 -0.121 0.000 1.020 46 V CA -0.554 61.604 62.300 -0.236 0.000 0.850 46 V CB 1.271 33.040 31.823 -0.091 0.000 0.987 46 V HN 0.666 nan 8.190 nan 0.000 0.436 47 I N 3.194 123.709 120.570 -0.093 0.000 2.934 47 I HA 0.794 4.964 4.170 -0.000 0.000 0.306 47 I C -2.877 173.203 176.117 -0.061 0.000 1.110 47 I CA -2.822 58.436 61.300 -0.069 0.000 1.019 47 I CB 2.765 40.727 38.000 -0.063 0.000 1.227 47 I HN 0.329 nan 8.210 nan 0.000 0.434 48 P HA 0.199 nan 4.420 nan 0.000 0.274 48 P C -1.060 176.213 177.300 -0.045 0.000 1.256 48 P CA -0.087 62.980 63.100 -0.056 0.000 0.795 48 P CB 0.356 32.027 31.700 -0.048 0.000 1.038 49 D N 0.319 120.693 120.400 -0.043 0.000 2.671 49 D HA 0.095 4.735 4.640 -0.000 0.000 0.228 49 D C -0.299 175.986 176.300 -0.026 0.000 1.102 49 D CA 0.663 54.644 54.000 -0.031 0.000 1.044 49 D CB -0.640 40.142 40.800 -0.030 0.000 1.113 49 D HN 0.243 nan 8.370 nan 0.000 0.480 50 E N 0.681 120.866 120.200 -0.025 0.000 2.216 50 E HA 0.092 4.442 4.350 -0.000 0.000 0.260 50 E C 0.495 177.084 176.600 -0.018 0.000 0.880 50 E CA -0.431 55.957 56.400 -0.020 0.000 0.765 50 E CB 1.893 31.581 29.700 -0.021 0.000 1.174 50 E HN 0.178 nan 8.360 nan 0.000 0.417 51 Q N 2.487 122.278 119.800 -0.015 0.000 2.061 51 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 51 Q C 0.724 176.717 176.000 -0.013 0.000 0.984 51 Q CA 1.853 57.649 55.803 -0.013 0.000 0.846 51 Q CB 0.214 28.946 28.738 -0.010 0.000 0.902 51 Q HN 0.550 nan 8.270 nan 0.000 0.421 52 D N -0.505 119.887 120.400 -0.013 0.000 2.158 52 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 52 D C 1.898 178.190 176.300 -0.014 0.000 0.995 52 D CA 1.218 55.211 54.000 -0.012 0.000 0.846 52 D CB -0.134 40.659 40.800 -0.011 0.000 0.941 52 D HN 0.153 nan 8.370 nan 0.000 0.456 53 V N 1.072 120.976 119.914 -0.017 0.000 2.307 53 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 53 V C 2.517 178.597 176.094 -0.022 0.000 1.045 53 V CA 0.978 63.266 62.300 -0.021 0.000 1.024 53 V CB -0.378 31.430 31.823 -0.024 0.000 0.651 53 V HN 0.181 nan 8.190 nan 0.000 0.449 54 I N 0.175 120.732 120.570 -0.022 0.000 2.118 54 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 54 I C 2.566 178.672 176.117 -0.018 0.000 1.070 54 I CA 1.949 63.236 61.300 -0.021 0.000 1.327 54 I CB -0.611 37.379 38.000 -0.018 0.000 1.034 54 I HN 0.378 nan 8.210 nan 0.000 0.405 55 E N 0.439 120.630 120.200 -0.015 0.000 2.085 55 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 55 E C 2.193 178.785 176.600 -0.013 0.000 0.994 55 E CA 1.894 58.286 56.400 -0.013 0.000 0.801 55 E CB -0.250 29.443 29.700 -0.012 0.000 0.743 55 E HN 0.484 nan 8.360 nan 0.000 0.453 56 T N 0.592 115.138 114.554 -0.013 0.000 2.720 56 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 56 T C 2.034 176.726 174.700 -0.013 0.000 1.037 56 T CA 1.768 63.861 62.100 -0.012 0.000 1.144 56 T CB -0.391 68.469 68.868 -0.013 0.000 0.864 56 T HN 0.197 nan 8.240 nan 0.000 0.444 57 T N 2.440 116.984 114.554 -0.017 0.000 2.737 57 T HA 0.069 4.419 4.350 -0.000 0.000 0.265 57 T C 2.017 176.710 174.700 -0.013 0.000 1.038 57 T CA 0.824 62.913 62.100 -0.019 0.000 1.144 57 T CB -0.430 68.420 68.868 -0.030 0.000 0.866 57 T HN 0.249 nan 8.240 nan 0.000 0.434 58 L N 0.249 121.464 121.223 -0.013 0.000 2.017 58 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 58 L C 2.508 179.374 176.870 -0.007 0.000 1.073 58 L CA 1.324 56.159 54.840 -0.009 0.000 0.745 58 L CB -0.650 41.401 42.059 -0.013 0.000 0.894 58 L HN 0.252 nan 8.230 nan 0.000 0.432 59 I N -0.457 120.109 120.570 -0.008 0.000 2.179 59 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 59 I C 1.831 177.947 176.117 -0.002 0.000 1.088 59 I CA 0.921 62.218 61.300 -0.006 0.000 1.357 59 I CB -0.220 37.776 38.000 -0.007 0.000 1.051 59 I HN 0.200 nan 8.210 nan 0.000 0.409 63 D N 0.493 120.895 120.400 0.004 0.000 2.213 63 D HA 0.092 4.731 4.640 -0.000 0.000 0.205 63 D C 1.630 177.934 176.300 0.007 0.000 0.961 63 D CA 1.480 55.483 54.000 0.004 0.000 0.853 63 D CB 0.148 40.949 40.800 0.001 0.000 0.967 63 D HN 0.711 nan 8.370 nan 0.000 0.496 64 E N -0.271 119.935 120.200 0.009 0.000 2.290 64 E HA 0.113 4.463 4.350 -0.000 0.000 0.199 64 E C 1.386 177.995 176.600 0.015 0.000 0.912 64 E CA 0.134 56.541 56.400 0.010 0.000 0.924 64 E CB 0.292 29.997 29.700 0.008 0.000 0.901 64 E HN 0.152 nan 8.360 nan 0.000 0.487 65 Q N 0.610 120.422 119.800 0.019 0.000 2.319 65 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 65 Q C -0.357 175.663 176.000 0.034 0.000 0.896 65 Q CA -0.030 55.789 55.803 0.027 0.000 0.942 65 Q CB 0.667 29.423 28.738 0.030 0.000 1.083 65 Q HN 0.129 nan 8.270 nan 0.000 0.510 66 D N 0.258 120.675 120.400 0.028 0.000 2.772 66 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 66 D C -1.045 175.281 176.300 0.043 0.000 1.143 66 D CA 0.091 54.110 54.000 0.031 0.000 0.700 66 D CB -0.946 39.872 40.800 0.031 0.000 1.076 66 D HN 0.336 nan 8.370 nan 0.000 0.430 67 C N 0.773 120.100 119.300 0.045 0.000 2.651 67 C HA 0.124 4.584 4.460 -0.000 0.000 0.410 67 C C 2.653 177.668 174.990 0.043 0.000 1.372 67 C CA -0.374 58.680 59.018 0.060 0.000 1.707 67 C CB -0.510 27.268 27.740 0.064 0.000 2.501 67 C HN 0.641 nan 8.230 nan 0.000 0.598 68 C N 2.494 121.825 119.300 0.051 0.000 2.464 68 C HA 0.309 4.769 4.460 -0.000 0.000 0.278 68 C C 0.403 175.397 174.990 0.008 0.000 1.375 68 C CA 0.126 59.159 59.018 0.024 0.000 1.761 68 C CB -1.503 26.254 27.740 0.028 0.000 1.944 68 C HN 0.791 nan 8.230 nan 0.000 0.509 69 L N -0.069 121.172 121.223 0.031 0.000 2.445 69 L HA 0.790 5.130 4.340 -0.000 0.000 0.262 69 L C -1.356 175.540 176.870 0.044 0.000 0.974 69 L CA -0.834 54.018 54.840 0.020 0.000 0.822 69 L CB 1.589 43.670 42.059 0.037 0.000 1.339 69 L HN 0.215 nan 8.230 nan 0.000 0.409 70 I N 5.287 125.869 120.570 0.020 0.000 2.466 70 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 70 I C -0.753 175.380 176.117 0.027 0.000 1.026 70 I CA -0.940 60.380 61.300 0.034 0.000 1.078 70 I CB 2.129 40.137 38.000 0.014 0.000 1.249 70 I HN 0.499 nan 8.210 nan 0.000 0.429 71 V N 1.947 121.894 119.914 0.055 0.000 2.628 71 V HA 0.850 4.970 4.120 -0.000 0.000 0.306 71 V C -0.015 176.112 176.094 0.054 0.000 1.045 71 V CA -0.392 61.941 62.300 0.055 0.000 0.905 71 V CB 1.508 33.380 31.823 0.082 0.000 0.997 71 V HN 0.799 nan 8.190 nan 0.000 0.436 72 T N 0.009 114.588 114.554 0.042 0.000 2.912 72 T HA 0.745 5.095 4.350 -0.000 0.000 0.288 72 T C -0.221 174.509 174.700 0.050 0.000 1.030 72 T CA -0.386 61.736 62.100 0.037 0.000 1.020 72 T CB 1.771 70.650 68.868 0.019 0.000 1.056 72 T HN 1.198 nan 8.240 nan 0.000 0.480 73 T N 0.306 114.891 114.554 0.053 0.000 2.881 73 T HA 0.685 5.035 4.350 -0.000 0.000 0.290 73 T C 0.024 174.755 174.700 0.051 0.000 1.000 73 T CA 0.794 62.930 62.100 0.060 0.000 0.978 73 T CB 0.320 69.234 68.868 0.077 0.000 0.997 73 T HN 2.018 nan 8.240 nan 0.000 0.443 74 G N 1.921 110.749 108.800 0.046 0.000 2.629 74 G HA2 0.413 4.373 3.960 -0.000 0.000 0.686 74 G HA3 0.413 4.373 3.960 -0.000 0.000 0.686 74 G C 0.549 175.463 174.900 0.023 0.000 1.232 74 G CA 0.284 45.406 45.100 0.037 0.000 0.803 74 G HN 2.162 nan 8.290 nan 0.000 0.638 75 G N -0.884 107.926 108.800 0.017 0.000 2.225 75 G HA2 0.182 4.142 3.960 -0.000 0.000 0.264 75 G HA3 0.182 4.142 3.960 -0.000 0.000 0.264 75 G C 0.868 175.776 174.900 0.012 0.000 1.060 75 G CA 1.509 46.615 45.100 0.009 0.000 0.833 75 G HN 2.634 nan 8.290 nan 0.000 0.498 76 T N -3.049 111.516 114.554 0.019 0.000 3.170 76 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 76 T C 1.214 175.926 174.700 0.022 0.000 0.992 76 T CA 0.887 62.999 62.100 0.021 0.000 0.909 76 T CB 1.174 70.058 68.868 0.028 0.000 1.133 76 T HN 1.296 nan 8.240 nan 0.000 0.530 77 G N 2.190 111.001 108.800 0.019 0.000 2.583 77 G HA2 0.562 4.522 3.960 -0.000 0.000 0.280 77 G HA3 0.562 4.522 3.960 -0.000 0.000 0.280 77 G C -1.563 173.346 174.900 0.014 0.000 1.376 77 G CA -1.478 43.633 45.100 0.019 0.000 1.043 77 G HN 0.056 nan 8.290 nan 0.000 0.538 78 P HA 0.142 nan 4.420 nan 0.000 0.231 78 P C 0.819 178.123 177.300 0.008 0.000 1.168 78 P CA 0.533 63.639 63.100 0.010 0.000 0.779 78 P CB 0.072 31.779 31.700 0.011 0.000 0.844 79 A N 1.296 124.121 122.820 0.007 0.000 2.531 79 A HA -0.006 4.314 4.320 -0.000 0.000 0.236 79 A C 1.807 179.393 177.584 0.003 0.000 1.062 79 A CA 0.039 52.079 52.037 0.005 0.000 0.760 79 A CB -0.053 18.950 19.000 0.004 0.000 0.995 79 A HN 0.071 nan 8.150 nan 0.000 0.501 80 K N 1.485 121.885 120.400 0.001 0.000 2.089 80 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 80 K C 1.958 178.556 176.600 -0.002 0.000 1.048 80 K CA 2.188 58.474 56.287 -0.001 0.000 0.926 80 K CB -0.122 32.377 32.500 -0.001 0.000 0.714 80 K HN 0.747 nan 8.250 nan 0.000 0.448 81 R N 0.520 121.018 120.500 -0.004 0.000 2.189 81 R HA -0.070 4.270 4.340 -0.000 0.000 0.223 81 R C -0.405 175.891 176.300 -0.006 0.000 1.092 81 R CA 1.106 57.202 56.100 -0.007 0.000 0.989 81 R CB 0.038 30.332 30.300 -0.010 0.000 0.876 81 R HN 0.183 nan 8.270 nan 0.000 0.457 82 D N 0.786 121.185 120.400 -0.002 0.000 2.359 82 D HA 0.013 4.653 4.640 -0.000 0.000 0.250 82 D C 0.467 176.768 176.300 0.000 0.000 1.264 82 D CA 0.159 54.159 54.000 0.000 0.000 0.911 82 D CB 1.627 42.430 40.800 0.005 0.000 1.056 82 D HN 0.099 nan 8.370 nan 0.000 0.499 83 V N -0.115 119.798 119.914 -0.002 0.000 3.346 83 V HA 0.084 4.204 4.120 -0.000 0.000 0.309 83 V C 1.582 177.674 176.094 -0.003 0.000 1.457 83 V CA -0.218 62.080 62.300 -0.003 0.000 1.069 83 V CB 0.251 32.070 31.823 -0.006 0.000 0.944 83 V HN 0.222 nan 8.190 nan 0.000 0.449 84 T N 2.207 116.760 114.554 -0.001 0.000 2.720 84 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 84 T C -0.230 174.470 174.700 -0.000 0.000 1.037 84 T CA 2.576 64.675 62.100 -0.001 0.000 1.144 84 T CB -1.027 67.844 68.868 0.004 0.000 0.864 84 T HN 0.523 nan 8.240 nan 0.000 0.444 85 P HA 0.015 nan 4.420 nan 0.000 0.217 85 P C 1.260 178.560 177.300 -0.001 0.000 1.151 85 P CA 0.994 64.096 63.100 0.003 0.000 0.828 85 P CB -0.015 31.690 31.700 0.009 0.000 0.788 86 E N -0.055 120.144 120.200 -0.001 0.000 2.077 86 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 86 E C 2.161 178.758 176.600 -0.006 0.000 0.989 86 E CA 1.554 57.952 56.400 -0.003 0.000 0.800 86 E CB -1.062 28.637 29.700 -0.003 0.000 0.746 86 E HN 0.131 nan 8.360 nan 0.000 0.452 87 A N 0.265 123.081 122.820 -0.007 0.000 1.902 87 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 87 A C 2.334 179.911 177.584 -0.012 0.000 1.181 87 A CA 1.985 54.016 52.037 -0.010 0.000 0.623 87 A CB -0.934 18.059 19.000 -0.011 0.000 0.818 87 A HN 0.256 nan 8.150 nan 0.000 0.443 88 T N -0.526 114.020 114.554 -0.012 0.000 2.737 88 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 88 T C 1.861 176.550 174.700 -0.019 0.000 1.038 88 T CA 1.687 63.776 62.100 -0.018 0.000 1.144 88 T CB -0.213 68.643 68.868 -0.020 0.000 0.866 88 T HN 0.602 nan 8.240 nan 0.000 0.434 89 E N 0.996 121.188 120.200 -0.013 0.000 2.085 89 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 89 E C 2.327 178.921 176.600 -0.011 0.000 0.994 89 E CA 1.165 57.558 56.400 -0.011 0.000 0.801 89 E CB -0.365 29.331 29.700 -0.006 0.000 0.743 89 E HN 0.465 nan 8.360 nan 0.000 0.453 90 A N 0.038 122.852 122.820 -0.010 0.000 1.933 90 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 90 A C 2.382 179.960 177.584 -0.011 0.000 1.175 90 A CA 1.907 53.939 52.037 -0.009 0.000 0.628 90 A CB -0.706 18.289 19.000 -0.008 0.000 0.814 90 A HN 0.294 nan 8.150 nan 0.000 0.444 91 V N -3.687 116.219 119.914 -0.014 0.000 2.992 91 V HA 0.100 4.220 4.120 -0.000 0.000 0.250 91 V C 1.166 177.249 176.094 -0.018 0.000 1.090 91 V CA -0.014 62.277 62.300 -0.015 0.000 1.101 91 V CB -1.480 30.334 31.823 -0.016 0.000 0.743 91 V HN 0.419 nan 8.190 nan 0.000 0.468 92 C N 3.056 122.343 119.300 -0.022 0.000 2.604 92 C HA 0.398 4.858 4.460 -0.000 0.000 0.396 92 C C 1.648 176.626 174.990 -0.020 0.000 1.282 92 C CA 0.627 59.629 59.018 -0.026 0.000 2.292 92 C CB 0.712 28.431 27.740 -0.035 0.000 2.633 92 C HN 0.833 nan 8.230 nan 0.000 0.620 93 D N 0.135 120.523 120.400 -0.020 0.000 2.367 93 D HA 0.097 4.737 4.640 -0.000 0.000 0.207 93 D C 0.696 176.989 176.300 -0.013 0.000 1.034 93 D CA 0.113 54.104 54.000 -0.015 0.000 0.861 93 D CB 0.286 41.078 40.800 -0.013 0.000 0.943 93 D HN 0.712 nan 8.370 nan 0.000 0.515 98 G N 0.225 109.092 108.800 0.112 0.000 2.450 98 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 98 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 98 G C 1.318 176.209 174.900 -0.014 0.000 1.130 98 G CA 0.950 46.063 45.100 0.022 0.000 0.760 98 G HN 0.229 nan 8.290 nan 0.000 0.557 99 F N 1.359 121.314 119.950 0.008 0.000 2.051 99 F HA 0.039 4.566 4.527 -0.000 0.000 0.296 99 F C 2.967 178.778 175.800 0.018 0.000 1.122 99 F CA 1.330 59.339 58.000 0.015 0.000 1.201 99 F CB -0.619 38.391 39.000 0.016 0.000 0.978 99 F HN 0.180 nan 8.300 nan 0.000 0.472 100 G N -0.527 108.401 108.800 0.212 0.000 2.440 100 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 100 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 100 G C 1.471 176.414 174.900 0.071 0.000 1.154 100 G CA 1.055 46.227 45.100 0.120 0.000 0.767 100 G HN 0.357 nan 8.290 nan 0.000 0.552 101 E N -0.463 119.767 120.200 0.051 0.000 2.038 101 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 101 E C 1.350 177.951 176.600 0.001 0.000 1.000 101 E CA 0.327 56.737 56.400 0.017 0.000 0.803 101 E CB -0.159 29.542 29.700 0.002 0.000 0.750 101 E HN 0.332 nan 8.360 nan 0.000 0.448 105 A N 1.404 124.224 122.820 -0.002 0.000 1.908 105 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 105 A C 1.839 179.400 177.584 -0.038 0.000 1.181 105 A CA 2.127 54.148 52.037 -0.026 0.000 0.627 105 A CB -0.357 18.622 19.000 -0.035 0.000 0.818 105 A HN 0.276 nan 8.150 nan 0.000 0.445 106 E N -0.149 120.046 120.200 -0.008 0.000 2.077 106 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 106 E C 2.244 178.871 176.600 0.044 0.000 0.989 106 E CA 1.440 57.847 56.400 0.011 0.000 0.800 106 E CB -0.350 29.387 29.700 0.061 0.000 0.746 106 E HN 0.492 nan 8.360 nan 0.000 0.452 107 S N -0.916 114.827 115.700 0.072 0.000 2.387 107 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 107 S C 1.790 176.428 174.600 0.063 0.000 1.026 107 S CA 0.828 59.100 58.200 0.119 0.000 0.972 107 S CB -0.312 62.946 63.200 0.097 0.000 0.814 107 S HN 0.324 nan 8.310 nan 0.000 0.477 108 L N 1.943 123.161 121.223 -0.007 0.000 2.191 108 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 108 L C 2.049 178.835 176.870 -0.139 0.000 1.103 108 L CA 1.621 56.435 54.840 -0.043 0.000 0.769 108 L CB -0.540 41.495 42.059 -0.041 0.000 0.908 108 L HN 0.206 nan 8.230 nan 0.000 0.438 109 K N -1.249 118.978 120.400 -0.289 0.000 2.144 109 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 109 K C 1.507 177.693 176.600 -0.691 0.000 1.047 109 K CA 2.066 57.972 56.287 -0.634 0.000 0.927 109 K CB -0.241 31.565 32.500 -1.157 0.000 0.716 109 K HN 0.335 nan 8.250 nan 0.000 0.454 110 F N -0.940 119.015 119.950 0.008 0.000 2.667 110 F HA 0.100 4.627 4.527 -0.000 0.000 0.288 110 F C 0.503 176.308 175.800 0.009 0.000 1.086 110 F CA -0.599 57.406 58.000 0.008 0.000 1.297 110 F CB 0.563 39.569 39.000 0.010 0.000 1.059 110 F HN -0.273 nan 8.300 nan 0.000 0.624 111 V N -2.711 117.296 119.914 0.155 0.000 2.686 111 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 111 V C -2.460 173.664 176.094 0.051 0.000 1.065 111 V CA -1.983 60.374 62.300 0.095 0.000 0.894 111 V CB 1.954 33.834 31.823 0.095 0.000 1.004 111 V HN -0.212 nan 8.190 nan 0.000 0.424 112 P HA -0.049 nan 4.420 nan 0.000 0.222 112 P C 1.427 178.740 177.300 0.022 0.000 1.147 112 P CA 1.855 64.967 63.100 0.020 0.000 0.790 112 P CB 0.024 31.734 31.700 0.017 0.000 0.780 113 T N -3.904 110.668 114.554 0.029 0.000 3.160 113 T HA 0.211 4.561 4.350 -0.000 0.000 0.257 113 T C 1.751 176.470 174.700 0.031 0.000 1.147 113 T CA 0.521 62.638 62.100 0.028 0.000 1.064 113 T CB -0.738 68.148 68.868 0.029 0.000 0.949 113 T HN -0.021 nan 8.240 nan 0.000 0.526 114 A N 2.888 125.729 122.820 0.035 0.000 1.958 114 A HA -0.066 4.254 4.320 -0.000 0.000 0.221 114 A C 2.276 179.876 177.584 0.028 0.000 1.178 114 A CA 1.723 53.782 52.037 0.037 0.000 0.642 114 A CB -0.986 18.034 19.000 0.034 0.000 0.816 114 A HN 0.889 nan 8.150 nan 0.000 0.453 115 I N -2.992 117.590 120.570 0.020 0.000 2.916 115 I HA -0.065 4.105 4.170 -0.000 0.000 0.267 115 I C 1.480 177.608 176.117 0.018 0.000 1.263 115 I CA 0.947 62.257 61.300 0.017 0.000 1.471 115 I CB -0.266 37.740 38.000 0.011 0.000 1.089 115 I HN 0.209 nan 8.210 nan 0.000 0.468 116 L N 0.647 121.883 121.223 0.021 0.000 2.492 116 L HA 0.105 4.445 4.340 -0.000 0.000 0.223 116 L C 1.500 178.383 176.870 0.023 0.000 1.132 116 L CA 0.015 54.867 54.840 0.020 0.000 0.850 116 L CB -0.419 41.652 42.059 0.020 0.000 0.966 116 L HN 0.253 nan 8.230 nan 0.000 0.454 117 S N 0.643 116.360 115.700 0.028 0.000 2.533 117 S HA 0.127 4.597 4.470 -0.000 0.000 0.282 117 S C 1.050 175.668 174.600 0.030 0.000 1.304 117 S CA -0.312 57.907 58.200 0.032 0.000 1.063 117 S CB 0.510 63.734 63.200 0.040 0.000 0.881 117 S HN 0.285 nan 8.310 nan 0.000 0.493 118 R N 2.595 123.112 120.500 0.028 0.000 2.468 118 R HA 0.151 4.491 4.340 -0.000 0.000 0.280 118 R C 0.128 176.446 176.300 0.030 0.000 0.963 118 R CA -0.167 55.949 56.100 0.026 0.000 1.083 118 R CB 0.209 30.521 30.300 0.019 0.000 1.200 118 R HN 0.685 nan 8.270 nan 0.000 0.541 119 Q N 0.943 120.766 119.800 0.038 0.000 2.304 119 Q HA -0.034 4.306 4.340 -0.000 0.000 0.301 119 Q C 0.211 176.242 176.000 0.051 0.000 1.063 119 Q CA 0.968 56.798 55.803 0.046 0.000 0.947 119 Q CB 0.882 29.657 28.738 0.061 0.000 1.201 119 Q HN -0.025 nan 8.270 nan 0.000 0.389 120 T N -0.053 114.525 114.554 0.040 0.000 2.669 120 T HA 0.863 5.213 4.350 -0.000 0.000 0.283 120 T C -1.885 172.817 174.700 0.004 0.000 1.019 120 T CA -0.083 62.041 62.100 0.039 0.000 1.039 120 T CB 1.602 70.486 68.868 0.026 0.000 1.374 120 T HN 0.680 nan 8.240 nan 0.000 0.523 121 A N -0.555 122.244 122.820 -0.035 0.000 2.604 121 A HA 0.879 5.199 4.320 -0.000 0.000 0.295 121 A C -0.307 177.183 177.584 -0.156 0.000 1.067 121 A CA -0.009 51.922 52.037 -0.177 0.000 0.683 121 A CB 1.287 20.008 19.000 -0.466 0.000 1.281 121 A HN 1.457 nan 8.150 nan 0.000 0.407 122 G N -0.676 108.009 108.800 -0.190 0.000 2.548 122 G HA2 0.603 4.563 3.960 -0.000 0.000 0.301 122 G HA3 0.603 4.563 3.960 -0.000 0.000 0.301 122 G C -1.957 172.866 174.900 -0.128 0.000 1.349 122 G CA -0.653 44.373 45.100 -0.124 0.000 0.792 122 G HN 0.894 nan 8.290 nan 0.000 0.481 123 L N 0.378 121.552 121.223 -0.082 0.000 2.341 123 L HA 0.663 5.003 4.340 -0.000 0.000 0.278 123 L C 0.256 177.097 176.870 -0.048 0.000 1.005 123 L CA -0.783 54.015 54.840 -0.069 0.000 0.818 123 L CB 2.197 44.223 42.059 -0.055 0.000 1.259 123 L HN 0.495 nan 8.230 nan 0.000 0.418 124 R N 2.269 122.743 120.500 -0.043 0.000 2.275 124 R HA 0.523 4.863 4.340 -0.000 0.000 0.326 124 R C 0.681 176.966 176.300 -0.025 0.000 0.973 124 R CA 0.503 56.585 56.100 -0.029 0.000 0.854 124 R CB 1.017 31.302 30.300 -0.025 0.000 1.156 124 R HN 0.854 nan 8.270 nan 0.000 0.487 125 G N 4.247 113.034 108.800 -0.021 0.000 2.665 125 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.326 125 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.326 125 G C 0.311 175.196 174.900 -0.024 0.000 1.231 125 G CA 0.846 45.935 45.100 -0.018 0.000 0.992 125 G HN 0.806 nan 8.290 nan 0.000 0.549 126 D N 0.460 120.847 120.400 -0.021 0.000 2.349 126 D HA 0.343 4.983 4.640 -0.000 0.000 0.214 126 D C 0.912 177.193 176.300 -0.030 0.000 1.063 126 D CA 0.755 54.739 54.000 -0.026 0.000 0.847 126 D CB 0.096 40.884 40.800 -0.020 0.000 0.933 126 D HN 0.361 nan 8.370 nan 0.000 0.513 127 S N 0.646 116.329 115.700 -0.029 0.000 2.452 127 S HA 0.354 4.824 4.470 -0.000 0.000 0.284 127 S C -0.391 174.175 174.600 -0.057 0.000 1.171 127 S CA -0.805 57.376 58.200 -0.032 0.000 1.064 127 S CB 1.079 64.268 63.200 -0.019 0.000 0.967 127 S HN 0.270 nan 8.310 nan 0.000 0.484 128 L N 5.559 126.737 121.223 -0.074 0.000 2.290 128 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 128 L C -0.942 175.852 176.870 -0.127 0.000 1.078 128 L CA 0.160 54.923 54.840 -0.129 0.000 0.815 128 L CB 0.187 42.150 42.059 -0.161 0.000 1.162 128 L HN 0.574 nan 8.230 nan 0.000 0.435 129 I N 5.901 126.377 120.570 -0.156 0.000 2.389 129 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 129 I C -0.958 175.053 176.117 -0.177 0.000 0.999 129 I CA -0.772 60.455 61.300 -0.121 0.000 1.129 129 I CB 1.792 39.745 38.000 -0.078 0.000 1.288 129 I HN 0.249 nan 8.210 nan 0.000 0.444 130 V N 5.172 125.010 119.914 -0.126 0.000 2.531 130 V HA 0.291 4.411 4.120 -0.000 0.000 0.301 130 V C -0.287 175.798 176.094 -0.014 0.000 1.034 130 V CA -0.870 61.360 62.300 -0.117 0.000 0.865 130 V CB 1.875 33.639 31.823 -0.099 0.000 0.995 130 V HN 0.695 nan 8.190 nan 0.000 0.424 131 N N 5.041 123.744 118.700 0.004 0.000 2.411 131 N HA 0.538 5.278 4.740 -0.000 0.000 0.259 131 N C -0.778 174.770 175.510 0.063 0.000 1.103 131 N CA -0.421 52.648 53.050 0.032 0.000 0.954 131 N CB 0.957 39.461 38.487 0.028 0.000 1.085 131 N HN 0.524 nan 8.380 nan 0.000 0.485 132 L N 3.193 124.456 121.223 0.066 0.000 2.358 132 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 132 L C -1.753 175.157 176.870 0.067 0.000 1.032 132 L CA -2.038 52.850 54.840 0.079 0.000 0.805 132 L CB 0.910 43.018 42.059 0.081 0.000 1.253 132 L HN 0.334 nan 8.230 nan 0.000 0.452 133 P HA 0.102 nan 4.420 nan 0.000 0.307 133 P C 0.098 177.432 177.300 0.056 0.000 1.306 133 P CA -0.188 62.948 63.100 0.060 0.000 0.742 133 P CB 0.668 32.406 31.700 0.063 0.000 1.349 134 G N -1.177 107.654 108.800 0.052 0.000 2.651 134 G HA2 0.042 4.002 3.960 -0.000 0.000 0.207 134 G HA3 0.042 4.002 3.960 -0.000 0.000 0.207 134 G C 0.480 175.409 174.900 0.048 0.000 1.131 134 G CA 0.122 45.254 45.100 0.054 0.000 0.816 134 G HN 0.305 nan 8.290 nan 0.000 0.534 135 K N 0.878 121.300 120.400 0.037 0.000 2.249 135 K HA 0.252 4.572 4.320 -0.000 0.000 0.280 135 K C -1.699 174.909 176.600 0.013 0.000 1.033 135 K CA -1.773 54.528 56.287 0.023 0.000 0.946 135 K CB 2.116 34.625 32.500 0.015 0.000 1.005 135 K HN -0.148 nan 8.250 nan 0.000 0.469 136 P HA -0.261 nan 4.420 nan 0.000 0.216 136 P C 0.977 178.265 177.300 -0.019 0.000 1.153 136 P CA 1.402 64.495 63.100 -0.012 0.000 0.858 136 P CB 0.237 31.923 31.700 -0.023 0.000 0.789 137 K N -0.415 119.969 120.400 -0.027 0.000 2.009 137 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 137 K C 2.101 178.687 176.600 -0.024 0.000 1.049 137 K CA 2.096 58.357 56.287 -0.043 0.000 0.929 137 K CB -0.537 31.920 32.500 -0.072 0.000 0.714 137 K HN -0.022 nan 8.250 nan 0.000 0.440 138 S N 0.894 116.593 115.700 -0.002 0.000 2.382 138 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 138 S C 1.906 176.535 174.600 0.049 0.000 1.027 138 S CA 1.301 59.523 58.200 0.035 0.000 0.991 138 S CB -0.240 62.989 63.200 0.047 0.000 0.823 138 S HN 0.280 nan 8.310 nan 0.000 0.469 139 I N 1.120 121.710 120.570 0.034 0.000 2.179 139 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 139 I C 2.689 178.825 176.117 0.032 0.000 1.088 139 I CA 1.211 62.533 61.300 0.037 0.000 1.357 139 I CB -0.209 37.803 38.000 0.021 0.000 1.051 139 I HN 0.156 nan 8.210 nan 0.000 0.409 140 R N 1.451 121.956 120.500 0.009 0.000 2.075 140 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 140 R C 1.965 178.306 176.300 0.067 0.000 1.126 140 R CA 1.667 57.772 56.100 0.008 0.000 0.963 140 R CB -0.431 29.859 30.300 -0.017 0.000 0.858 140 R HN 0.372 nan 8.270 nan 0.000 0.435 141 E N -0.693 119.547 120.200 0.068 0.000 2.110 141 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 141 E C 2.164 178.840 176.600 0.126 0.000 0.988 141 E CA 1.286 57.750 56.400 0.107 0.000 0.804 141 E CB -0.334 29.440 29.700 0.124 0.000 0.745 141 E HN 0.413 nan 8.360 nan 0.000 0.458 142 C N 0.613 119.983 119.300 0.118 0.000 2.462 142 C HA -0.085 4.375 4.460 -0.000 0.000 0.278 142 C C 2.507 177.594 174.990 0.162 0.000 1.253 142 C CA 0.572 59.667 59.018 0.128 0.000 1.713 142 C CB -0.953 26.858 27.740 0.118 0.000 2.049 142 C HN 0.380 nan 8.230 nan 0.000 0.477 143 L N 0.715 122.044 121.223 0.177 0.000 2.046 143 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 143 L C 2.370 179.438 176.870 0.330 0.000 1.077 143 L CA 1.901 56.906 54.840 0.274 0.000 0.747 143 L CB -0.783 41.395 42.059 0.198 0.000 0.896 143 L HN 0.347 nan 8.230 nan 0.000 0.432 144 D N 0.019 120.578 120.400 0.265 0.000 2.182 144 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 144 D C 2.135 178.502 176.300 0.112 0.000 0.986 144 D CA 1.475 55.587 54.000 0.187 0.000 0.847 144 D CB 0.027 40.914 40.800 0.144 0.000 0.942 144 D HN 0.367 nan 8.370 nan 0.000 0.467 145 A N 0.290 123.176 122.820 0.110 0.000 1.874 145 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 145 A C 2.352 179.954 177.584 0.029 0.000 1.189 145 A CA 1.764 53.834 52.037 0.055 0.000 0.615 145 A CB -0.407 18.622 19.000 0.049 0.000 0.830 145 A HN 0.222 nan 8.150 nan 0.000 0.443 146 V N -4.784 115.180 119.914 0.083 0.000 3.125 146 V HA 0.156 4.276 4.120 -0.000 0.000 0.249 146 V C 2.129 178.285 176.094 0.103 0.000 1.113 146 V CA 1.019 63.331 62.300 0.020 0.000 1.106 146 V CB -0.967 30.913 31.823 0.095 0.000 0.768 146 V HN 0.310 nan 8.190 nan 0.000 0.468 147 F N 2.620 122.607 119.950 0.061 0.000 2.216 147 F HA 0.087 4.614 4.527 0.000 0.000 0.300 147 F C -0.274 175.502 175.800 -0.040 0.000 1.085 147 F CA 1.534 59.563 58.000 0.048 0.000 1.326 147 F CB -1.105 37.940 39.000 0.075 0.000 1.027 147 F HN 0.272 nan 8.300 nan 0.000 0.497 148 P HA -0.151 nan 4.420 nan 0.000 0.223 148 P C 0.960 178.231 177.300 -0.048 0.000 1.144 148 P CA 1.781 64.873 63.100 -0.013 0.000 0.783 148 P CB -0.187 31.510 31.700 -0.005 0.000 0.771 149 A N -1.718 121.055 122.820 -0.078 0.000 2.195 149 A HA 0.066 4.386 4.320 -0.000 0.000 0.210 149 A C 1.944 179.501 177.584 -0.044 0.000 1.165 149 A CA 0.332 52.347 52.037 -0.037 0.000 0.806 149 A CB -1.012 17.932 19.000 -0.093 0.000 0.847 149 A HN 0.100 nan 8.150 nan 0.000 0.482 150 I N 0.142 120.579 120.570 -0.221 0.000 2.233 150 I HA -0.094 4.076 4.170 -0.000 0.000 0.243 150 I C -0.649 175.290 176.117 -0.297 0.000 1.093 150 I CA 0.890 62.021 61.300 -0.282 0.000 1.380 150 I CB -0.992 36.693 38.000 -0.525 0.000 1.067 150 I HN 0.139 nan 8.210 nan 0.000 0.413 151 P HA -0.249 nan 4.420 nan 0.000 0.216 151 P C 1.574 178.784 177.300 -0.150 0.000 1.157 151 P CA 1.622 64.557 63.100 -0.275 0.000 0.880 151 P CB -0.158 31.375 31.700 -0.278 0.000 0.791 152 Y N -0.536 119.647 120.300 -0.195 0.000 2.224 152 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 152 Y C 2.488 178.346 175.900 -0.070 0.000 1.146 152 Y CA 0.737 58.765 58.100 -0.120 0.000 1.182 152 Y CB -1.179 37.241 38.460 -0.067 0.000 0.983 152 Y HN 0.005 nan 8.280 nan 0.000 0.524 153 C N 0.072 119.306 119.300 -0.110 0.000 2.429 153 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 153 C C 2.725 177.608 174.990 -0.178 0.000 1.262 153 C CA 1.442 60.370 59.018 -0.149 0.000 1.733 153 C CB -1.475 26.259 27.740 -0.010 0.000 2.010 153 C HN 0.619 nan 8.230 nan 0.000 0.483 154 I N 0.908 121.390 120.570 -0.147 0.000 2.179 154 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 154 I C 2.210 178.256 176.117 -0.118 0.000 1.088 154 I CA 1.900 63.129 61.300 -0.117 0.000 1.357 154 I CB -0.709 37.231 38.000 -0.101 0.000 1.051 154 I HN 0.317 nan 8.210 nan 0.000 0.409 155 D N 1.253 121.567 120.400 -0.143 0.000 2.157 155 D HA -0.140 4.500 4.640 -0.000 0.000 0.191 155 D C 1.268 177.472 176.300 -0.160 0.000 1.004 155 D CA 1.113 55.050 54.000 -0.105 0.000 0.854 155 D CB -0.501 40.259 40.800 -0.066 0.000 0.936 155 D HN 0.186 nan 8.370 nan 0.000 0.446 159 G N 1.855 110.655 108.800 0.000 0.000 2.568 159 G HA2 0.559 4.519 3.960 -0.000 0.000 0.293 159 G HA3 0.559 4.519 3.960 -0.000 0.000 0.293 159 G C -2.313 172.615 174.900 0.046 0.000 1.347 159 G CA -1.132 43.978 45.100 0.016 0.000 1.039 159 G HN -0.137 nan 8.290 nan 0.000 0.523 160 P HA 0.008 nan 4.420 nan 0.000 0.267 160 P C -1.312 176.057 177.300 0.116 0.000 1.200 160 P CA 0.024 63.183 63.100 0.098 0.000 0.772 160 P CB 0.474 32.233 31.700 0.099 0.000 0.855 161 Y N 2.966 123.287 120.300 0.035 0.000 2.556 161 Y HA 0.211 4.761 4.550 -0.000 0.000 0.352 161 Y C 0.300 176.230 175.900 0.049 0.000 1.006 161 Y CA -0.201 57.920 58.100 0.034 0.000 1.277 161 Y CB -0.130 38.348 38.460 0.030 0.000 1.136 161 Y HN 0.173 nan 8.280 nan 0.000 0.523 162 L N 6.359 127.501 121.223 -0.135 0.000 2.367 162 L HA 0.212 4.552 4.340 -0.000 0.000 0.275 162 L C -0.140 176.699 176.870 -0.051 0.000 1.129 162 L CA 0.140 54.957 54.840 -0.039 0.000 0.839 162 L CB 0.647 42.683 42.059 -0.039 0.000 1.133 162 L HN 0.589 nan 8.230 nan 0.000 0.453 163 E N 2.139 122.395 120.200 0.093 0.000 2.199 163 E HA 0.422 4.772 4.350 -0.000 0.000 0.269 163 E C -1.284 175.378 176.600 0.102 0.000 0.899 163 E CA -0.654 55.817 56.400 0.118 0.000 0.772 163 E CB 2.162 31.971 29.700 0.182 0.000 1.155 163 E HN 0.534 nan 8.360 nan 0.000 0.408 164 C N 1.950 121.300 119.300 0.083 0.000 2.562 164 C HA 0.351 4.811 4.460 -0.000 0.000 0.332 164 C C 0.202 175.229 174.990 0.062 0.000 1.201 164 C CA -0.970 58.093 59.018 0.074 0.000 1.803 164 C CB 1.078 28.851 27.740 0.056 0.000 2.328 164 C HN 0.713 nan 8.230 nan 0.000 0.500 165 N N 1.269 120.005 118.700 0.060 0.000 2.402 165 N HA 0.044 4.784 4.740 -0.000 0.000 0.259 165 N C 0.802 176.332 175.510 0.032 0.000 1.167 165 N CA 0.333 53.414 53.050 0.052 0.000 0.949 165 N CB 0.236 38.761 38.487 0.063 0.000 1.212 165 N HN 0.658 nan 8.380 nan 0.000 0.493 166 E N 2.097 122.313 120.200 0.028 0.000 2.472 166 E HA -0.091 4.259 4.350 -0.000 0.000 0.200 166 E C 1.193 177.802 176.600 0.015 0.000 1.046 166 E CA 0.537 56.946 56.400 0.016 0.000 0.871 166 E CB 0.145 29.857 29.700 0.020 0.000 0.806 166 E HN 0.714 nan 8.360 nan 0.000 0.533 167 A N 0.363 123.196 122.820 0.022 0.000 2.119 167 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 167 A C 2.126 179.725 177.584 0.025 0.000 1.153 167 A CA 0.756 52.807 52.037 0.023 0.000 0.692 167 A CB 0.228 19.244 19.000 0.026 0.000 0.799 167 A HN 0.121 nan 8.150 nan 0.000 0.458 168 V N -1.747 118.184 119.914 0.028 0.000 2.908 168 V HA 0.406 4.526 4.120 -0.000 0.000 0.240 168 V C 0.616 176.706 176.094 -0.007 0.000 1.117 168 V CA 0.913 63.241 62.300 0.046 0.000 1.133 168 V CB 0.226 32.109 31.823 0.101 0.000 0.857 168 V HN 0.477 nan 8.190 nan 0.000 0.478 169 I N -0.142 120.385 120.570 -0.073 0.000 2.841 169 I HA 0.400 4.570 4.170 -0.000 0.000 0.298 169 I C -1.536 174.528 176.117 -0.087 0.000 1.304 169 I CA -0.551 60.647 61.300 -0.171 0.000 1.019 169 I CB 2.362 40.030 38.000 -0.553 0.000 1.282 169 I HN -0.058 nan 8.210 nan 0.000 0.432 170 K N 7.747 128.114 120.400 -0.055 0.000 2.540 170 K HA 0.424 4.744 4.320 -0.000 0.000 0.218 170 K C -2.501 174.107 176.600 0.012 0.000 1.017 170 K CA -1.483 54.799 56.287 -0.008 0.000 1.029 170 K CB 0.925 33.432 32.500 0.012 0.000 1.348 170 K HN 0.321 nan 8.250 nan 0.000 0.508 171 P HA 0.025 nan 4.420 nan 0.000 0.271 171 P C -0.859 176.467 177.300 0.043 0.000 1.218 171 P CA -0.251 62.853 63.100 0.007 0.000 0.780 171 P CB 0.535 32.210 31.700 -0.041 0.000 0.901 172 F N 2.914 122.806 119.950 -0.096 0.000 2.420 172 F HA 0.478 5.005 4.527 -0.000 0.000 0.342 172 F C 0.305 175.993 175.800 -0.186 0.000 1.113 172 F CA -0.665 57.261 58.000 -0.123 0.000 1.059 172 F CB 1.374 40.298 39.000 -0.126 0.000 1.128 172 F HN 0.182 nan 8.300 nan 0.000 0.475 173 R N 6.522 126.434 120.500 -0.978 0.000 2.473 173 R HA 0.405 4.745 4.340 -0.000 0.000 0.303 173 R C -2.362 173.253 176.300 -1.141 0.000 1.002 173 R CA -1.607 53.952 56.100 -0.903 0.000 0.884 173 R CB 1.454 31.523 30.300 -0.385 0.000 1.173 173 R HN 0.487 nan 8.270 nan 0.000 0.464 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 62.765 63.100 -0.558 0.000 0.800 174 P CB 0.000 31.548 31.700 -0.253 0.000 0.726