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 2fx8_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASSVGN NKLAWYQQRP GQAPRLLIYG DATA SEQUENCE ASSRPSGVAD RFSGSGSGTD FTLTISRLEP EDFAVYYcQQ YGQSLSTFGQ DATA SEQUENCE GTKVEVKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.603 176.600 0.005 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 I N 2.438 123.007 120.570 -0.001 0.000 2.598 2 I HA 0.086 4.255 4.170 -0.002 0.000 0.284 2 I C 0.507 176.627 176.117 0.005 0.000 1.140 2 I CA -0.144 61.156 61.300 0.000 0.000 1.420 2 I CB 0.738 38.730 38.000 -0.013 0.000 1.387 2 I HN 0.057 nan 8.210 nan 0.000 0.553 3 V N 7.894 127.818 119.914 0.017 0.000 2.398 3 V HA 0.380 4.499 4.120 -0.002 0.000 0.286 3 V C 0.102 176.217 176.094 0.034 0.000 1.026 3 V CA -0.598 61.718 62.300 0.027 0.000 0.868 3 V CB 1.604 33.447 31.823 0.033 0.000 0.982 3 V HN 0.455 nan 8.190 nan 0.000 0.443 4 L N 4.279 125.524 121.223 0.036 0.000 2.296 4 L HA 0.560 4.898 4.340 -0.002 0.000 0.286 4 L C 0.049 176.960 176.870 0.068 0.000 1.023 4 L CA -0.173 54.692 54.840 0.041 0.000 0.812 4 L CB 1.773 43.834 42.059 0.003 0.000 1.223 4 L HN 0.557 nan 8.230 nan 0.000 0.421 5 T N 2.808 117.409 114.554 0.079 0.000 2.772 5 T HA 0.316 4.665 4.350 -0.002 0.000 0.288 5 T C -0.312 174.455 174.700 0.111 0.000 0.994 5 T CA -0.503 61.650 62.100 0.089 0.000 0.951 5 T CB 1.140 70.053 68.868 0.076 0.000 0.933 5 T HN 0.475 nan 8.240 nan 0.000 0.447 6 Q N 1.930 121.805 119.800 0.125 0.000 2.278 6 Q HA 0.626 4.965 4.340 -0.002 0.000 0.257 6 Q C -0.459 175.621 176.000 0.132 0.000 0.928 6 Q CA -0.499 55.399 55.803 0.159 0.000 0.932 6 Q CB 1.618 30.469 28.738 0.188 0.000 1.221 6 Q HN 0.554 nan 8.270 nan 0.000 0.434 7 S N 2.814 118.592 115.700 0.130 0.000 2.540 7 S HA 0.637 5.106 4.470 -0.002 0.000 0.275 7 S C -2.528 172.128 174.600 0.094 0.000 1.123 7 S CA -1.320 56.939 58.200 0.098 0.000 0.907 7 S CB 1.280 64.528 63.200 0.080 0.000 1.081 7 S HN 0.425 nan 8.310 nan 0.000 0.476 8 P HA 0.332 nan 4.420 nan 0.000 0.279 8 P C 0.884 178.233 177.300 0.081 0.000 1.282 8 P CA -0.340 62.803 63.100 0.071 0.000 0.788 8 P CB 0.384 32.120 31.700 0.060 0.000 1.139 9 G N -0.397 108.446 108.800 0.072 0.000 2.403 9 G HA2 -0.006 3.952 3.960 -0.002 0.000 0.216 9 G HA3 -0.006 3.952 3.960 -0.002 0.000 0.216 9 G C 0.188 175.134 174.900 0.077 0.000 1.154 9 G CA 0.696 45.839 45.100 0.072 0.000 0.784 9 G HN 0.558 nan 8.290 nan 0.000 0.538 10 T N -0.401 114.199 114.554 0.077 0.000 2.861 10 T HA 0.581 4.930 4.350 -0.002 0.000 0.287 10 T C -1.084 173.676 174.700 0.100 0.000 1.003 10 T CA -0.383 61.774 62.100 0.095 0.000 0.977 10 T CB 2.595 71.514 68.868 0.085 0.000 0.996 10 T HN 0.131 nan 8.240 nan 0.000 0.448 11 Q N 1.267 121.140 119.800 0.121 0.000 2.330 11 Q HA 0.553 4.892 4.340 -0.002 0.000 0.269 11 Q C -1.207 174.894 176.000 0.168 0.000 1.022 11 Q CA -0.534 55.336 55.803 0.111 0.000 0.796 11 Q CB 1.284 30.063 28.738 0.068 0.000 1.271 11 Q HN 0.612 nan 8.270 nan 0.000 0.450 12 S N 4.637 120.439 115.700 0.170 0.000 2.474 12 S HA 0.517 4.985 4.470 -0.002 0.000 0.320 12 S C -0.574 174.144 174.600 0.198 0.000 1.067 12 S CA -0.412 57.924 58.200 0.227 0.000 1.127 12 S CB 0.124 63.470 63.200 0.243 0.000 0.971 12 S HN 0.520 nan 8.310 nan 0.000 0.472 13 L N 1.424 122.812 121.223 0.274 0.000 2.192 13 L HA 0.778 5.116 4.340 -0.002 0.000 0.250 13 L C 0.023 177.083 176.870 0.316 0.000 1.114 13 L CA -0.944 54.042 54.840 0.243 0.000 1.065 13 L CB 1.395 43.560 42.059 0.177 0.000 1.609 13 L HN 0.609 nan 8.230 nan 0.000 0.495 14 S N -1.814 114.072 115.700 0.310 0.000 2.607 14 S HA 0.653 5.122 4.470 -0.002 0.000 0.273 14 S C -3.054 171.755 174.600 0.348 0.000 1.148 14 S CA -1.458 56.898 58.200 0.261 0.000 0.833 14 S CB 1.787 65.023 63.200 0.061 0.000 1.130 14 S HN 0.192 nan 8.310 nan 0.000 0.470 15 P HA 0.349 nan 4.420 nan 0.000 0.265 15 P C 1.094 178.453 177.300 0.098 0.000 1.193 15 P CA 1.649 64.884 63.100 0.225 0.000 0.765 15 P CB 0.277 32.062 31.700 0.141 0.000 0.823 16 G N 1.444 110.274 108.800 0.051 0.000 2.258 16 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.233 16 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.233 16 G C 0.179 175.073 174.900 -0.010 0.000 1.006 16 G CA -0.268 44.837 45.100 0.008 0.000 0.620 16 G HN 0.542 nan 8.290 nan 0.000 0.511 17 E N 0.173 120.375 120.200 0.003 0.000 2.312 17 E HA 0.519 4.867 4.350 -0.002 0.000 0.259 17 E C 0.411 176.969 176.600 -0.071 0.000 1.122 17 E CA -0.792 55.596 56.400 -0.020 0.000 0.922 17 E CB 0.959 30.666 29.700 0.012 0.000 1.109 17 E HN 0.320 nan 8.360 nan 0.000 0.442 18 R N 0.401 120.855 120.500 -0.077 0.000 2.368 18 R HA 0.510 4.849 4.340 -0.002 0.000 0.302 18 R C -1.378 174.847 176.300 -0.124 0.000 1.002 18 R CA -0.207 55.825 56.100 -0.113 0.000 0.929 18 R CB 0.999 31.244 30.300 -0.092 0.000 1.073 18 R HN 0.477 nan 8.270 nan 0.000 0.464 19 A N 2.759 125.470 122.820 -0.181 0.000 2.365 19 A HA 0.568 4.887 4.320 -0.002 0.000 0.318 19 A C -1.060 176.402 177.584 -0.203 0.000 1.091 19 A CA -0.595 51.327 52.037 -0.191 0.000 0.763 19 A CB 2.050 20.890 19.000 -0.266 0.000 1.248 19 A HN 0.683 nan 8.150 nan 0.000 0.442 20 T N 2.984 117.442 114.554 -0.160 0.000 2.890 20 T HA 0.544 4.892 4.350 -0.002 0.000 0.295 20 T C -0.773 173.851 174.700 -0.127 0.000 0.993 20 T CA -0.159 61.852 62.100 -0.149 0.000 0.979 20 T CB 0.408 69.223 68.868 -0.089 0.000 0.967 20 T HN 0.471 nan 8.240 nan 0.000 0.441 21 L N 3.283 124.396 121.223 -0.183 0.000 2.341 21 L HA 0.685 5.023 4.340 -0.002 0.000 0.278 21 L C 0.475 177.388 176.870 0.071 0.000 1.005 21 L CA -0.926 53.866 54.840 -0.080 0.000 0.818 21 L CB 1.931 43.889 42.059 -0.168 0.000 1.259 21 L HN 0.683 nan 8.230 nan 0.000 0.418 22 S N 1.255 117.080 115.700 0.210 0.000 2.593 22 S HA 0.650 5.119 4.470 -0.002 0.000 0.297 22 S C -0.713 174.134 174.600 0.411 0.000 1.112 22 S CA -0.725 57.657 58.200 0.304 0.000 1.043 22 S CB 2.089 65.391 63.200 0.171 0.000 1.054 22 S HN 0.708 nan 8.310 nan 0.000 0.516 23 c N 3.143 121.989 118.600 0.410 0.000 2.481 23 c HA 0.756 5.325 4.570 -0.002 0.000 0.324 23 c C -1.269 172.973 174.090 0.252 0.000 1.170 23 c CA -0.486 56.005 56.329 0.269 0.000 1.361 23 c CB 0.664 43.230 42.510 0.094 0.000 1.977 23 c HN 0.970 nan 8.230 nan 0.000 0.459 24 R N 4.201 124.803 120.500 0.169 0.000 2.494 24 R HA 0.731 5.070 4.340 -0.002 0.000 0.305 24 R C -0.358 176.015 176.300 0.122 0.000 0.959 24 R CA -0.301 55.882 56.100 0.138 0.000 0.864 24 R CB 1.560 31.915 30.300 0.091 0.000 1.159 24 R HN 0.871 nan 8.270 nan 0.000 0.446 25 A N 1.359 124.261 122.820 0.137 0.000 2.292 25 A HA 0.296 4.615 4.320 -0.002 0.000 0.319 25 A C 0.974 178.597 177.584 0.066 0.000 1.206 25 A CA -0.520 51.579 52.037 0.104 0.000 0.835 25 A CB 0.719 19.807 19.000 0.146 0.000 1.164 25 A HN 0.797 nan 8.150 nan 0.000 0.505 26 S N 1.834 117.562 115.700 0.047 0.000 2.626 26 S HA -0.038 4.431 4.470 -0.002 0.000 0.245 26 S C 0.892 175.509 174.600 0.029 0.000 0.973 26 S CA 0.841 59.061 58.200 0.034 0.000 0.959 26 S CB -0.570 62.647 63.200 0.028 0.000 0.762 26 S HN 0.792 nan 8.310 nan 0.000 0.539 27 S N 0.704 116.424 115.700 0.034 0.000 2.565 27 S HA 0.397 4.866 4.470 -0.002 0.000 0.276 27 S C -0.215 174.421 174.600 0.060 0.000 1.326 27 S CA -0.630 57.600 58.200 0.049 0.000 1.045 27 S CB 0.733 63.948 63.200 0.025 0.000 0.918 27 S HN 0.274 nan 8.310 nan 0.000 0.505 28 V N 5.053 125.037 119.914 0.116 0.000 2.364 28 V HA 0.407 4.525 4.120 -0.002 0.000 0.272 28 V C 1.207 177.312 176.094 0.018 0.000 1.036 28 V CA -0.553 61.782 62.300 0.058 0.000 0.880 28 V CB 0.680 32.537 31.823 0.057 0.000 0.991 28 V HN 1.032 nan 8.190 nan 0.000 0.460 29 G N 4.272 113.051 108.800 -0.034 0.000 2.225 29 G HA2 0.069 4.028 3.960 -0.002 0.000 0.245 29 G HA3 0.069 4.028 3.960 -0.002 0.000 0.245 29 G C 0.611 175.470 174.900 -0.070 0.000 1.249 29 G CA 0.031 45.106 45.100 -0.042 0.000 0.919 29 G HN 0.926 nan 8.290 nan 0.000 0.486 30 N N 1.526 120.207 118.700 -0.031 0.000 2.714 30 N HA -0.239 4.500 4.740 -0.002 0.000 0.250 30 N C 0.589 176.075 175.510 -0.041 0.000 1.117 30 N CA 1.261 54.293 53.050 -0.029 0.000 0.719 30 N CB -1.297 37.166 38.487 -0.039 0.000 1.081 30 N HN 0.955 nan 8.380 nan 0.000 0.557 31 N N -0.800 117.897 118.700 -0.006 0.000 2.721 31 N HA -0.211 4.527 4.740 -0.002 0.000 0.249 31 N C -0.859 174.538 175.510 -0.189 0.000 1.072 31 N CA 0.656 53.723 53.050 0.029 0.000 0.710 31 N CB -0.561 38.004 38.487 0.130 0.000 0.993 31 N HN 0.408 nan 8.380 nan 0.000 0.547 32 K N 1.105 121.272 120.400 -0.387 0.000 2.155 32 K HA 0.215 4.534 4.320 -0.002 0.000 0.240 32 K C -0.404 175.617 176.600 -0.965 0.000 1.193 32 K CA 0.114 55.886 56.287 -0.858 0.000 1.104 32 K CB 0.348 32.152 32.500 -1.160 0.000 1.558 32 K HN 0.209 nan 8.250 nan 0.000 0.313 33 L N 1.110 121.998 121.223 -0.559 0.000 2.362 33 L HA 0.598 4.936 4.340 -0.002 0.000 0.275 33 L C -1.228 175.579 176.870 -0.105 0.000 0.998 33 L CA -0.312 54.243 54.840 -0.475 0.000 0.820 33 L CB 1.656 43.101 42.059 -1.024 0.000 1.270 33 L HN 0.405 nan 8.230 nan 0.000 0.415 34 A N 3.548 126.360 122.820 -0.013 0.000 2.384 34 A HA 0.816 5.134 4.320 -0.002 0.000 0.312 34 A C -2.070 175.409 177.584 -0.175 0.000 1.113 34 A CA -0.476 51.575 52.037 0.023 0.000 0.779 34 A CB 0.873 19.921 19.000 0.079 0.000 1.307 34 A HN 0.737 nan 8.150 nan 0.000 0.436 35 W N -0.060 121.179 121.300 -0.102 0.000 2.702 35 W HA 0.668 5.326 4.660 -0.003 0.000 0.331 35 W C -1.290 175.108 176.519 -0.203 0.000 1.049 35 W CA 0.096 57.449 57.345 0.013 0.000 1.230 35 W CB 1.589 31.089 29.460 0.066 0.000 1.408 35 W HN 0.598 nan 8.180 nan 0.000 0.492 36 Y N 1.159 121.726 120.300 0.446 0.000 2.499 36 Y HA 0.377 4.925 4.550 -0.003 0.000 0.347 36 Y C -0.044 175.995 175.900 0.232 0.000 0.987 36 Y CA -1.400 56.873 58.100 0.289 0.000 1.044 36 Y CB 2.126 40.745 38.460 0.266 0.000 1.245 36 Y HN 0.297 nan 8.280 nan 0.000 0.461 37 Q N 2.783 122.683 119.800 0.167 0.000 2.312 37 Q HA 0.438 4.777 4.340 -0.002 0.000 0.263 37 Q C -1.542 174.427 176.000 -0.052 0.000 0.995 37 Q CA -0.810 54.886 55.803 -0.178 0.000 0.853 37 Q CB 1.951 30.521 28.738 -0.281 0.000 1.300 37 Q HN 0.832 nan 8.270 nan 0.000 0.448 38 Q N 3.459 123.196 119.800 -0.105 0.000 2.305 38 Q HA 0.436 4.774 4.340 -0.002 0.000 0.271 38 Q C -1.477 174.501 176.000 -0.038 0.000 1.046 38 Q CA -0.602 55.201 55.803 0.001 0.000 0.798 38 Q CB 1.763 30.581 28.738 0.133 0.000 1.286 38 Q HN 0.653 nan 8.270 nan 0.000 0.435 39 R N 3.228 123.721 120.500 -0.011 0.000 2.598 39 R HA 0.502 4.840 4.340 -0.002 0.000 0.279 39 R C -2.449 173.864 176.300 0.022 0.000 0.984 39 R CA -1.983 54.121 56.100 0.006 0.000 0.999 39 R CB 0.830 31.138 30.300 0.014 0.000 1.114 39 R HN 0.445 nan 8.270 nan 0.000 0.493 40 P HA -0.088 nan 4.420 nan 0.000 0.261 40 P C 0.479 177.791 177.300 0.021 0.000 1.173 40 P CA 1.266 64.385 63.100 0.033 0.000 0.760 40 P CB 0.442 32.166 31.700 0.039 0.000 0.783 41 G N 1.658 110.468 108.800 0.016 0.000 2.186 41 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.266 41 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.266 41 G C 0.098 174.998 174.900 -0.000 0.000 0.982 41 G CA 0.077 45.181 45.100 0.005 0.000 0.670 41 G HN 0.593 nan 8.290 nan 0.000 0.533 42 Q N -0.569 119.232 119.800 0.002 0.000 2.297 42 Q HA 0.720 5.058 4.340 -0.002 0.000 0.269 42 Q C 0.291 176.285 176.000 -0.011 0.000 1.051 42 Q CA -0.371 55.431 55.803 -0.002 0.000 0.869 42 Q CB 1.871 30.613 28.738 0.005 0.000 1.346 42 Q HN 0.602 nan 8.270 nan 0.000 0.457 43 A N 1.932 124.744 122.820 -0.014 0.000 2.371 43 A HA 0.473 4.792 4.320 -0.002 0.000 0.257 43 A C -2.220 175.360 177.584 -0.007 0.000 1.089 43 A CA -1.038 50.983 52.037 -0.026 0.000 0.794 43 A CB -0.367 18.619 19.000 -0.024 0.000 1.029 43 A HN 0.389 nan 8.150 nan 0.000 0.488 44 P HA 0.233 nan 4.420 nan 0.000 0.269 44 P C -0.394 176.981 177.300 0.126 0.000 1.217 44 P CA -0.048 63.083 63.100 0.052 0.000 0.783 44 P CB 0.397 32.072 31.700 -0.040 0.000 0.898 45 R N 2.215 122.825 120.500 0.184 0.000 2.513 45 R HA 0.442 4.781 4.340 -0.002 0.000 0.301 45 R C -1.238 175.150 176.300 0.146 0.000 0.968 45 R CA -1.008 55.171 56.100 0.132 0.000 0.872 45 R CB 0.747 31.065 30.300 0.029 0.000 1.177 45 R HN 0.325 nan 8.270 nan 0.000 0.444 46 L N 5.411 126.676 121.223 0.069 0.000 2.410 46 L HA 0.164 4.503 4.340 -0.002 0.000 0.273 46 L C -0.142 176.630 176.870 -0.163 0.000 1.152 46 L CA 0.562 55.273 54.840 -0.214 0.000 0.855 46 L CB 0.822 42.787 42.059 -0.156 0.000 1.129 46 L HN 0.877 nan 8.230 nan 0.000 0.463 47 L N 5.020 126.129 121.223 -0.189 0.000 2.515 47 L HA 0.338 4.677 4.340 -0.002 0.000 0.202 47 L C -0.042 176.819 176.870 -0.015 0.000 1.056 47 L CA -0.032 54.722 54.840 -0.144 0.000 0.847 47 L CB 0.192 42.126 42.059 -0.208 0.000 1.131 47 L HN 0.427 nan 8.230 nan 0.000 0.484 48 I N -0.462 120.142 120.570 0.056 0.000 2.769 48 I HA 0.322 4.490 4.170 -0.002 0.000 0.298 48 I C -1.279 174.950 176.117 0.186 0.000 1.128 48 I CA -0.618 60.757 61.300 0.125 0.000 1.031 48 I CB 2.135 40.252 38.000 0.196 0.000 1.235 48 I HN 0.018 nan 8.210 nan 0.000 0.423 49 Y N 0.446 120.786 120.300 0.067 0.000 2.588 49 Y HA 0.720 5.269 4.550 -0.002 0.000 0.343 49 Y C 0.617 176.595 175.900 0.130 0.000 1.065 49 Y CA -1.021 57.139 58.100 0.099 0.000 1.038 49 Y CB 1.484 39.975 38.460 0.051 0.000 1.297 49 Y HN 0.798 nan 8.280 nan 0.000 0.467 50 G N 0.739 109.694 108.800 0.258 0.000 2.225 50 G HA2 0.036 3.995 3.960 -0.002 0.000 0.267 50 G HA3 0.036 3.995 3.960 -0.002 0.000 0.267 50 G C 0.978 175.875 174.900 -0.004 0.000 1.024 50 G CA 1.493 46.635 45.100 0.070 0.000 0.784 50 G HN 2.394 nan 8.290 nan 0.000 0.507 51 A N -2.562 120.272 122.820 0.022 0.000 3.275 51 A HA -0.123 4.196 4.320 -0.002 0.000 0.241 51 A C 2.214 179.883 177.584 0.141 0.000 0.607 51 A CA 3.163 55.264 52.037 0.107 0.000 1.181 51 A CB -1.806 17.310 19.000 0.192 0.000 1.304 51 A HN 2.442 nan 8.150 nan 0.000 0.682 52 S N -1.829 113.883 115.700 0.021 0.000 2.817 52 S HA 0.553 5.021 4.470 -0.002 0.000 0.262 52 S C 0.211 174.740 174.600 -0.119 0.000 1.051 52 S CA 0.862 59.055 58.200 -0.012 0.000 1.185 52 S CB 0.168 63.375 63.200 0.011 0.000 1.152 52 S HN 1.029 nan 8.310 nan 0.000 0.653 53 S N 2.285 117.804 115.700 -0.302 0.000 2.554 53 S HA 0.552 5.021 4.470 -0.002 0.000 0.278 53 S C -0.305 174.037 174.600 -0.430 0.000 1.242 53 S CA -0.650 57.245 58.200 -0.508 0.000 1.051 53 S CB 1.221 63.781 63.200 -1.067 0.000 0.986 53 S HN 0.493 nan 8.310 nan 0.000 0.502 54 R N 3.079 123.475 120.500 -0.173 0.000 2.409 54 R HA 0.388 4.727 4.340 -0.002 0.000 0.313 54 R C -2.646 173.733 176.300 0.132 0.000 0.953 54 R CA -1.871 54.235 56.100 0.011 0.000 0.849 54 R CB 0.903 31.222 30.300 0.031 0.000 1.171 54 R HN 0.414 nan 8.270 nan 0.000 0.458 55 P HA 0.018 nan 4.420 nan 0.000 0.272 55 P C -0.652 176.715 177.300 0.112 0.000 1.240 55 P CA -0.281 62.953 63.100 0.222 0.000 0.791 55 P CB 0.899 32.698 31.700 0.165 0.000 0.978 56 S N -0.697 115.055 115.700 0.086 0.000 2.562 56 S HA 0.405 4.873 4.470 -0.002 0.000 0.281 56 S C 1.240 175.869 174.600 0.048 0.000 1.333 56 S CA 0.357 58.593 58.200 0.059 0.000 1.052 56 S CB 0.031 63.259 63.200 0.047 0.000 0.884 56 S HN 1.024 nan 8.310 nan 0.000 0.506 57 G N 1.082 109.909 108.800 0.046 0.000 2.254 57 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.225 57 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.225 57 G C -0.020 174.909 174.900 0.048 0.000 1.003 57 G CA -0.148 44.976 45.100 0.040 0.000 0.622 57 G HN 1.211 nan 8.290 nan 0.000 0.507 58 V N 2.553 122.499 119.914 0.055 0.000 2.461 58 V HA 0.675 4.793 4.120 -0.002 0.000 0.275 58 V C 1.225 177.398 176.094 0.132 0.000 1.047 58 V CA -0.264 62.074 62.300 0.064 0.000 0.955 58 V CB 1.034 32.875 31.823 0.030 0.000 0.988 58 V HN 1.297 nan 8.190 nan 0.000 0.471 59 A N 3.643 126.588 122.820 0.209 0.000 2.587 59 A HA 0.031 4.349 4.320 -0.002 0.000 0.235 59 A C 1.206 178.914 177.584 0.206 0.000 1.044 59 A CA 0.395 52.563 52.037 0.219 0.000 0.754 59 A CB -0.117 19.052 19.000 0.282 0.000 0.968 59 A HN 1.103 nan 8.150 nan 0.000 0.509 60 D N 1.434 121.894 120.400 0.099 0.000 2.378 60 D HA -0.200 4.438 4.640 -0.002 0.000 0.222 60 D C 1.402 177.709 176.300 0.012 0.000 0.980 60 D CA 1.161 55.196 54.000 0.059 0.000 0.907 60 D CB -0.183 40.633 40.800 0.027 0.000 0.899 60 D HN 0.768 nan 8.370 nan 0.000 0.527 61 R N -0.604 119.868 120.500 -0.045 0.000 2.276 61 R HA 0.068 4.406 4.340 -0.002 0.000 0.203 61 R C -0.268 175.838 176.300 -0.323 0.000 1.017 61 R CA 0.079 56.054 56.100 -0.209 0.000 1.010 61 R CB -0.492 29.620 30.300 -0.313 0.000 0.900 61 R HN 0.055 nan 8.270 nan 0.000 0.469 62 F N 1.383 121.297 119.950 -0.060 0.000 2.411 62 F HA 0.361 4.886 4.527 -0.003 0.000 0.350 62 F C 0.382 176.127 175.800 -0.093 0.000 1.114 62 F CA -0.347 57.600 58.000 -0.088 0.000 1.135 62 F CB 1.807 40.778 39.000 -0.048 0.000 1.120 62 F HN -0.033 nan 8.300 nan 0.000 0.495 63 S N 2.241 117.958 115.700 0.027 0.000 2.546 63 S HA 0.889 5.357 4.470 -0.002 0.000 0.274 63 S C -0.742 173.810 174.600 -0.080 0.000 1.121 63 S CA -0.473 57.712 58.200 -0.024 0.000 0.887 63 S CB 1.696 64.864 63.200 -0.053 0.000 1.094 63 S HN 0.940 nan 8.310 nan 0.000 0.474 64 G N 1.349 110.123 108.800 -0.042 0.000 2.591 64 G HA2 0.691 4.649 3.960 -0.002 0.000 0.306 64 G HA3 0.691 4.649 3.960 -0.002 0.000 0.306 64 G C -0.698 174.235 174.900 0.055 0.000 1.334 64 G CA -0.260 44.829 45.100 -0.018 0.000 0.981 64 G HN 1.372 nan 8.290 nan 0.000 0.491 65 S N -0.145 115.620 115.700 0.107 0.000 2.794 65 S HA 0.973 5.441 4.470 -0.002 0.000 0.299 65 S C 0.171 174.891 174.600 0.199 0.000 1.179 65 S CA 0.050 58.318 58.200 0.112 0.000 0.838 65 S CB 1.618 64.842 63.200 0.041 0.000 1.206 65 S HN 2.656 nan 8.310 nan 0.000 0.523 66 G N -0.199 108.663 108.800 0.103 0.000 2.603 66 G HA2 0.439 4.397 3.960 -0.002 0.000 0.686 66 G HA3 0.439 4.397 3.960 -0.002 0.000 0.686 66 G C -0.429 174.441 174.900 -0.051 0.000 1.286 66 G CA 0.186 45.275 45.100 -0.018 0.000 0.871 66 G HN 2.507 nan 8.290 nan 0.000 0.568 67 S N -1.498 113.925 115.700 -0.462 0.000 2.611 67 S HA 0.907 5.376 4.470 -0.002 0.000 0.270 67 S C 1.179 175.462 174.600 -0.529 0.000 1.131 67 S CA 0.716 58.742 58.200 -0.290 0.000 0.826 67 S CB 1.125 64.296 63.200 -0.048 0.000 1.095 67 S HN 3.252 nan 8.310 nan 0.000 0.461 68 G N 1.477 110.167 108.800 -0.183 0.000 2.950 68 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.299 68 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.299 68 G C 0.825 175.666 174.900 -0.100 0.000 1.310 68 G CA 1.450 46.478 45.100 -0.120 0.000 0.994 68 G HN 2.348 nan 8.290 nan 0.000 0.575 69 T N -2.173 112.252 114.554 -0.216 0.000 3.043 69 T HA 0.488 4.837 4.350 -0.002 0.000 0.272 69 T C -0.013 174.602 174.700 -0.142 0.000 0.990 69 T CA 1.213 63.274 62.100 -0.065 0.000 0.897 69 T CB 0.856 69.713 68.868 -0.018 0.000 1.111 69 T HN 0.791 nan 8.240 nan 0.000 0.529 70 D N 0.344 120.463 120.400 -0.468 0.000 2.620 70 D HA 0.553 5.192 4.640 -0.002 0.000 0.252 70 D C -1.334 174.654 176.300 -0.519 0.000 1.207 70 D CA -0.625 53.198 54.000 -0.295 0.000 0.884 70 D CB 0.836 41.540 40.800 -0.160 0.000 1.262 70 D HN 0.153 nan 8.370 nan 0.000 0.552 71 F N 1.267 121.297 119.950 0.132 0.000 2.579 71 F HA 0.662 5.187 4.527 -0.003 0.000 0.324 71 F C 0.432 176.423 175.800 0.319 0.000 1.058 71 F CA -0.691 57.439 58.000 0.216 0.000 0.944 71 F CB 2.715 41.863 39.000 0.246 0.000 1.245 71 F HN 0.047 nan 8.300 nan 0.000 0.477 72 T N 2.563 117.391 114.554 0.456 0.000 2.912 72 T HA 0.547 4.895 4.350 -0.002 0.000 0.299 72 T C -1.807 172.832 174.700 -0.102 0.000 1.052 72 T CA -0.508 61.713 62.100 0.202 0.000 0.996 72 T CB 1.941 70.844 68.868 0.058 0.000 1.070 72 T HN 0.446 nan 8.240 nan 0.000 0.465 73 L N 2.744 123.616 121.223 -0.585 0.000 2.313 73 L HA 0.752 5.091 4.340 -0.002 0.000 0.283 73 L C -0.519 176.052 176.870 -0.498 0.000 1.013 73 L CA 0.206 54.498 54.840 -0.913 0.000 0.816 73 L CB 1.489 42.458 42.059 -1.818 0.000 1.236 73 L HN 0.638 nan 8.230 nan 0.000 0.419 74 T N 6.206 120.561 114.554 -0.331 0.000 2.885 74 T HA 0.657 5.006 4.350 -0.002 0.000 0.285 74 T C -0.382 174.156 174.700 -0.270 0.000 1.019 74 T CA -0.189 61.757 62.100 -0.256 0.000 1.010 74 T CB 1.249 70.014 68.868 -0.173 0.000 1.022 74 T HN 0.462 nan 8.240 nan 0.000 0.466 75 I N 2.637 123.016 120.570 -0.318 0.000 2.493 75 I HA 0.166 4.335 4.170 -0.002 0.000 0.279 75 I C 1.553 177.482 176.117 -0.314 0.000 1.045 75 I CA -0.639 60.398 61.300 -0.438 0.000 1.106 75 I CB 1.716 39.376 38.000 -0.567 0.000 1.216 75 I HN 0.784 nan 8.210 nan 0.000 0.459 76 S N 5.707 121.252 115.700 -0.257 0.000 2.378 76 S HA -0.214 4.254 4.470 -0.002 0.000 0.229 76 S C 0.875 175.375 174.600 -0.166 0.000 1.052 76 S CA 1.053 59.147 58.200 -0.177 0.000 1.084 76 S CB -0.242 62.874 63.200 -0.140 0.000 0.950 76 S HN 0.804 nan 8.310 nan 0.000 0.440 77 R N -0.144 120.240 120.500 -0.194 0.000 2.522 77 R HA 0.622 4.961 4.340 -0.002 0.000 0.283 77 R C -1.489 174.702 176.300 -0.183 0.000 1.074 77 R CA -0.809 55.201 56.100 -0.150 0.000 0.925 77 R CB 0.785 31.027 30.300 -0.097 0.000 1.205 77 R HN 0.196 nan 8.270 nan 0.000 0.436 78 L N 2.859 123.985 121.223 -0.161 0.000 2.416 78 L HA 0.235 4.574 4.340 -0.002 0.000 0.272 78 L C 0.384 177.234 176.870 -0.033 0.000 1.161 78 L CA -0.006 54.732 54.840 -0.171 0.000 0.845 78 L CB 0.568 42.492 42.059 -0.225 0.000 1.119 78 L HN 0.588 nan 8.230 nan 0.000 0.464 79 E N 3.348 123.541 120.200 -0.013 0.000 2.235 79 E HA 0.278 4.626 4.350 -0.002 0.000 0.265 79 E C -1.820 174.905 176.600 0.208 0.000 0.940 79 E CA -1.949 54.498 56.400 0.080 0.000 0.819 79 E CB 1.415 31.145 29.700 0.050 0.000 1.206 79 E HN 0.238 nan 8.360 nan 0.000 0.409 80 P HA -0.234 nan 4.420 nan 0.000 0.216 80 P C 1.039 178.530 177.300 0.317 0.000 1.154 80 P CA 1.594 64.856 63.100 0.270 0.000 0.865 80 P CB 0.292 32.062 31.700 0.117 0.000 0.789 81 E N -1.014 119.313 120.200 0.213 0.000 2.482 81 E HA -0.125 4.223 4.350 -0.002 0.000 0.196 81 E C 0.646 177.377 176.600 0.219 0.000 1.047 81 E CA 0.887 57.401 56.400 0.191 0.000 0.869 81 E CB -0.887 28.894 29.700 0.136 0.000 0.836 81 E HN 0.276 nan 8.360 nan 0.000 0.520 82 D N 0.474 121.003 120.400 0.215 0.000 2.363 82 D HA 0.008 4.647 4.640 -0.002 0.000 0.220 82 D C -0.377 175.977 176.300 0.090 0.000 0.994 82 D CA 0.241 54.350 54.000 0.183 0.000 0.890 82 D CB -0.306 40.513 40.800 0.031 0.000 0.906 82 D HN 0.146 nan 8.370 nan 0.000 0.530 83 F N 1.045 121.104 119.950 0.182 0.000 2.439 83 F HA 0.437 4.963 4.527 -0.003 0.000 0.356 83 F C 0.874 176.754 175.800 0.133 0.000 1.161 83 F CA -0.303 57.800 58.000 0.172 0.000 1.151 83 F CB 0.522 39.585 39.000 0.104 0.000 1.222 83 F HN -0.168 nan 8.300 nan 0.000 0.558 84 A N 1.820 124.774 122.820 0.223 0.000 2.588 84 A HA 0.782 5.101 4.320 -0.002 0.000 0.309 84 A C -1.619 175.951 177.584 -0.023 0.000 1.173 84 A CA -0.738 51.327 52.037 0.046 0.000 0.631 84 A CB 0.575 19.509 19.000 -0.110 0.000 1.364 84 A HN 0.142 nan 8.150 nan 0.000 0.526 85 V N 0.590 120.402 119.914 -0.171 0.000 2.427 85 V HA 0.510 4.629 4.120 -0.002 0.000 0.286 85 V C -1.272 174.583 176.094 -0.400 0.000 1.034 85 V CA -0.087 62.097 62.300 -0.193 0.000 0.893 85 V CB 0.730 32.425 31.823 -0.214 0.000 0.982 85 V HN 0.625 nan 8.190 nan 0.000 0.452 86 Y N 3.623 123.872 120.300 -0.084 0.000 2.352 86 Y HA 0.645 5.193 4.550 -0.003 0.000 0.339 86 Y C -0.572 175.366 175.900 0.063 0.000 0.992 86 Y CA -0.572 57.590 58.100 0.102 0.000 1.100 86 Y CB 1.677 40.264 38.460 0.211 0.000 1.192 86 Y HN 0.521 nan 8.280 nan 0.000 0.458 87 Y N 1.798 122.380 120.300 0.470 0.000 2.409 87 Y HA 0.540 5.089 4.550 -0.002 0.000 0.343 87 Y C 0.060 176.143 175.900 0.304 0.000 0.973 87 Y CA -1.456 56.863 58.100 0.364 0.000 1.064 87 Y CB 1.397 40.030 38.460 0.288 0.000 1.207 87 Y HN 0.739 nan 8.280 nan 0.000 0.452 88 c N 1.859 120.534 118.600 0.125 0.000 2.358 88 c HA 0.836 5.404 4.570 -0.002 0.000 0.354 88 c C -0.598 173.415 174.090 -0.129 0.000 1.183 88 c CA -0.692 55.376 56.329 -0.434 0.000 2.150 88 c CB 1.295 43.160 42.510 -1.076 0.000 2.361 88 c HN 0.880 nan 8.230 nan 0.000 0.535 89 Q N 1.343 120.990 119.800 -0.256 0.000 2.309 89 Q HA 0.493 4.832 4.340 -0.002 0.000 0.273 89 Q C -1.672 174.188 176.000 -0.232 0.000 1.040 89 Q CA -0.083 55.508 55.803 -0.354 0.000 0.834 89 Q CB 2.280 30.675 28.738 -0.573 0.000 1.345 89 Q HN 0.961 nan 8.270 nan 0.000 0.414 90 Q N 1.934 121.593 119.800 -0.235 0.000 2.312 90 Q HA 0.414 4.752 4.340 -0.002 0.000 0.263 90 Q C -1.316 174.650 176.000 -0.057 0.000 0.995 90 Q CA -0.429 55.257 55.803 -0.195 0.000 0.853 90 Q CB 0.900 29.507 28.738 -0.218 0.000 1.300 90 Q HN 0.651 nan 8.270 nan 0.000 0.448 91 Y N -0.119 120.077 120.300 -0.174 0.000 2.666 91 Y HA 0.627 5.176 4.550 -0.003 0.000 0.264 91 Y C 0.816 176.668 175.900 -0.080 0.000 1.054 91 Y CA -1.021 57.004 58.100 -0.125 0.000 1.121 91 Y CB 0.180 38.576 38.460 -0.107 0.000 1.190 91 Y HN 0.723 nan 8.280 nan 0.000 0.587 92 G N 0.073 108.737 108.800 -0.226 0.000 2.985 92 G HA2 0.225 4.184 3.960 -0.002 0.000 0.209 92 G HA3 0.225 4.184 3.960 -0.002 0.000 0.209 92 G C 0.197 175.051 174.900 -0.077 0.000 1.165 92 G CA 0.146 45.136 45.100 -0.183 0.000 0.776 92 G HN 0.430 nan 8.290 nan 0.000 0.541 93 Q N -1.321 118.453 119.800 -0.044 0.000 2.462 93 Q HA 0.310 4.649 4.340 -0.002 0.000 0.285 93 Q C 0.522 176.521 176.000 -0.002 0.000 1.035 93 Q CA -0.686 55.106 55.803 -0.019 0.000 0.799 93 Q CB 1.804 30.529 28.738 -0.022 0.000 1.452 93 Q HN 0.091 nan 8.270 nan 0.000 0.404 94 S N 0.396 116.097 115.700 0.002 0.000 2.387 94 S HA -0.104 4.364 4.470 -0.002 0.000 0.230 94 S C 0.799 175.400 174.600 0.002 0.000 1.035 94 S CA 0.988 59.191 58.200 0.006 0.000 1.014 94 S CB -0.043 63.160 63.200 0.004 0.000 0.836 94 S HN 0.443 nan 8.310 nan 0.000 0.466 95 L N 2.675 123.895 121.223 -0.004 0.000 2.385 95 L HA 0.223 4.561 4.340 -0.002 0.000 0.285 95 L C 0.211 177.069 176.870 -0.019 0.000 1.125 95 L CA -0.322 54.513 54.840 -0.007 0.000 0.890 95 L CB 0.417 42.472 42.059 -0.006 0.000 1.251 95 L HN 0.097 nan 8.230 nan 0.000 0.445 96 S N 3.072 118.756 115.700 -0.026 0.000 2.580 96 S HA 0.553 5.021 4.470 -0.002 0.000 0.274 96 S C -0.022 174.523 174.600 -0.092 0.000 1.329 96 S CA -0.216 57.943 58.200 -0.068 0.000 1.036 96 S CB 0.823 63.969 63.200 -0.090 0.000 0.919 96 S HN 0.735 nan 8.310 nan 0.000 0.515 97 T N 1.477 115.934 114.554 -0.162 0.000 2.900 97 T HA 0.685 5.034 4.350 -0.002 0.000 0.303 97 T C -1.067 173.490 174.700 -0.238 0.000 1.142 97 T CA -0.668 61.367 62.100 -0.108 0.000 1.007 97 T CB 0.752 69.600 68.868 -0.034 0.000 1.156 97 T HN 0.381 nan 8.240 nan 0.000 0.490 98 F N 0.407 120.327 119.950 -0.050 0.000 2.507 98 F HA 0.714 5.239 4.527 -0.003 0.000 0.327 98 F C 1.250 177.055 175.800 0.008 0.000 1.068 98 F CA -0.381 57.590 58.000 -0.049 0.000 0.965 98 F CB 1.836 40.754 39.000 -0.135 0.000 1.192 98 F HN 1.033 nan 8.300 nan 0.000 0.476 99 G N 0.512 109.469 108.800 0.263 0.000 2.599 99 G HA2 0.201 4.160 3.960 -0.002 0.000 0.264 99 G HA3 0.201 4.160 3.960 -0.002 0.000 0.264 99 G C 0.217 175.313 174.900 0.326 0.000 1.200 99 G CA -0.424 44.805 45.100 0.215 0.000 0.896 99 G HN 0.547 nan 8.290 nan 0.000 0.536 100 Q N -0.288 119.663 119.800 0.251 0.000 2.472 100 Q HA 0.179 4.518 4.340 -0.002 0.000 0.208 100 Q C 1.264 177.450 176.000 0.309 0.000 0.958 100 Q CA 0.783 56.747 55.803 0.268 0.000 0.932 100 Q CB -0.012 28.822 28.738 0.161 0.000 1.007 100 Q HN 1.198 nan 8.270 nan 0.000 0.508 101 G N 0.478 109.405 108.800 0.213 0.000 2.719 101 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.686 101 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.686 101 G C -0.745 174.115 174.900 -0.066 0.000 1.201 101 G CA -0.446 44.518 45.100 -0.225 0.000 0.768 101 G HN 0.050 nan 8.290 nan 0.000 0.629 102 T N 2.227 116.765 114.554 -0.026 0.000 2.812 102 T HA 0.528 4.877 4.350 -0.002 0.000 0.282 102 T C 0.284 175.045 174.700 0.102 0.000 0.990 102 T CA -0.558 61.593 62.100 0.085 0.000 0.960 102 T CB 1.473 70.441 68.868 0.166 0.000 0.948 102 T HN 0.713 nan 8.240 nan 0.000 0.438 103 K N 3.070 123.528 120.400 0.096 0.000 2.234 103 K HA 0.526 4.845 4.320 -0.002 0.000 0.282 103 K C -0.966 175.750 176.600 0.192 0.000 1.039 103 K CA -0.499 55.869 56.287 0.135 0.000 0.928 103 K CB 0.688 33.259 32.500 0.119 0.000 1.039 103 K HN 0.309 nan 8.250 nan 0.000 0.470 104 V N 5.753 125.819 119.914 0.254 0.000 2.293 104 V HA 0.144 4.263 4.120 -0.002 0.000 0.275 104 V C -0.338 176.007 176.094 0.418 0.000 1.021 104 V CA -0.603 61.844 62.300 0.245 0.000 0.815 104 V CB 0.750 32.654 31.823 0.135 0.000 1.025 104 V HN 0.911 nan 8.190 nan 0.000 0.448 105 E N 4.198 124.671 120.200 0.455 0.000 2.259 105 E HA 0.726 5.075 4.350 -0.002 0.000 0.257 105 E C -1.043 175.859 176.600 0.503 0.000 0.998 105 E CA -0.936 55.770 56.400 0.510 0.000 0.866 105 E CB 1.791 31.742 29.700 0.418 0.000 1.220 105 E HN 0.219 nan 8.360 nan 0.000 0.415 106 V N 1.251 121.187 119.914 0.037 0.000 2.432 106 V HA 0.174 4.293 4.120 -0.002 0.000 0.275 106 V C 0.088 176.116 176.094 -0.109 0.000 1.043 106 V CA -0.579 61.545 62.300 -0.293 0.000 0.925 106 V CB 0.857 32.266 31.823 -0.690 0.000 0.985 106 V HN 0.619 nan 8.190 nan 0.000 0.466 107 K N 5.780 126.144 120.400 -0.060 0.000 2.234 107 K HA 0.595 4.913 4.320 -0.002 0.000 0.282 107 K C -0.038 176.344 176.600 -0.362 0.000 1.039 107 K CA -0.561 55.651 56.287 -0.125 0.000 0.928 107 K CB 0.730 33.265 32.500 0.059 0.000 1.039 107 K HN 0.866 nan 8.250 nan 0.000 0.470 108 R N 0.478 120.539 120.500 -0.733 0.000 2.846 108 R HA 0.339 4.678 4.340 -0.002 0.000 0.263 108 R C -0.991 175.122 176.300 -0.313 0.000 1.080 108 R CA -0.817 54.987 56.100 -0.493 0.000 0.961 108 R CB -0.063 29.920 30.300 -0.528 0.000 1.231 108 R HN 0.554 nan 8.270 nan 0.000 0.465 109 T N -0.855 113.618 114.554 -0.136 0.000 2.932 109 T HA 0.262 4.610 4.350 -0.002 0.000 0.312 109 T C 0.545 175.314 174.700 0.114 0.000 1.071 109 T CA -0.762 61.339 62.100 0.001 0.000 1.128 109 T CB 0.623 69.495 68.868 0.008 0.000 0.984 109 T HN 0.356 nan 8.240 nan 0.000 0.549 110 V N 2.071 122.097 119.914 0.187 0.000 2.673 110 V HA 0.428 4.547 4.120 -0.002 0.000 0.303 110 V C 0.769 177.009 176.094 0.243 0.000 1.046 110 V CA 0.253 62.722 62.300 0.281 0.000 1.126 110 V CB 0.034 31.969 31.823 0.186 0.000 0.934 110 V HN 1.258 nan 8.190 nan 0.000 0.487 111 A N 4.623 127.640 122.820 0.329 0.000 2.411 111 A HA 0.788 5.106 4.320 -0.002 0.000 0.285 111 A C 0.022 177.758 177.584 0.253 0.000 1.129 111 A CA -0.146 52.033 52.037 0.237 0.000 0.736 111 A CB 0.985 20.103 19.000 0.197 0.000 1.186 111 A HN 1.350 nan 8.150 nan 0.000 0.445 112 A N 4.555 127.492 122.820 0.194 0.000 2.498 112 A HA 0.605 4.924 4.320 -0.002 0.000 0.239 112 A C -2.003 175.608 177.584 0.044 0.000 1.068 112 A CA -0.785 51.339 52.037 0.144 0.000 0.766 112 A CB -0.364 18.698 19.000 0.103 0.000 1.003 112 A HN 0.608 nan 8.150 nan 0.000 0.497 113 P HA 0.206 nan 4.420 nan 0.000 0.277 113 P C -0.528 176.740 177.300 -0.053 0.000 1.240 113 P CA -0.263 62.831 63.100 -0.011 0.000 0.798 113 P CB 1.026 32.631 31.700 -0.158 0.000 0.979 114 S N 0.764 116.455 115.700 -0.015 0.000 2.489 114 S HA 0.306 4.774 4.470 -0.002 0.000 0.277 114 S C 0.118 174.484 174.600 -0.389 0.000 1.230 114 S CA -0.529 57.556 58.200 -0.192 0.000 1.053 114 S CB 0.370 63.549 63.200 -0.035 0.000 0.955 114 S HN 0.193 nan 8.310 nan 0.000 0.488 115 V N 4.960 124.512 119.914 -0.602 0.000 2.435 115 V HA 0.573 4.692 4.120 -0.002 0.000 0.290 115 V C -0.852 174.745 176.094 -0.828 0.000 1.030 115 V CA -0.539 61.445 62.300 -0.526 0.000 0.881 115 V CB 0.576 32.216 31.823 -0.306 0.000 0.983 115 V HN 0.742 nan 8.190 nan 0.000 0.445 116 F N 4.436 124.321 119.950 -0.109 0.000 2.551 116 F HA 0.689 5.215 4.527 -0.002 0.000 0.316 116 F C -0.228 175.381 175.800 -0.319 0.000 1.089 116 F CA -0.695 57.151 58.000 -0.256 0.000 0.915 116 F CB 1.989 40.794 39.000 -0.325 0.000 1.186 116 F HN 0.309 nan 8.300 nan 0.000 0.456 117 I N 2.620 123.056 120.570 -0.223 0.000 2.545 117 I HA 0.564 4.732 4.170 -0.002 0.000 0.292 117 I C -1.754 174.200 176.117 -0.272 0.000 1.040 117 I CA -0.683 60.575 61.300 -0.070 0.000 1.068 117 I CB 1.397 39.498 38.000 0.167 0.000 1.251 117 I HN 0.461 nan 8.210 nan 0.000 0.424 118 F N 7.420 127.498 119.950 0.214 0.000 2.477 118 F HA 0.570 5.096 4.527 -0.002 0.000 0.335 118 F C -2.296 173.461 175.800 -0.072 0.000 1.130 118 F CA -2.102 55.922 58.000 0.040 0.000 0.948 118 F CB 1.287 40.309 39.000 0.037 0.000 1.154 118 F HN 0.251 nan 8.300 nan 0.000 0.439 119 P HA 0.187 nan 4.420 nan 0.000 0.274 119 P C -2.502 174.688 177.300 -0.182 0.000 1.256 119 P CA -1.125 61.668 63.100 -0.511 0.000 0.795 119 P CB 0.065 31.157 31.700 -1.013 0.000 1.038 120 P HA 0.051 nan 4.420 nan 0.000 0.275 120 P C -0.440 176.769 177.300 -0.152 0.000 1.228 120 P CA -0.038 62.935 63.100 -0.212 0.000 0.786 120 P CB 0.420 31.885 31.700 -0.392 0.000 0.927 121 S N 0.989 116.617 115.700 -0.119 0.000 2.585 121 S HA 0.086 4.555 4.470 -0.002 0.000 0.273 121 S C 0.813 175.368 174.600 -0.075 0.000 1.339 121 S CA -0.298 57.851 58.200 -0.086 0.000 1.028 121 S CB 0.302 63.456 63.200 -0.078 0.000 0.906 121 S HN 0.316 nan 8.310 nan 0.000 0.528 122 D N 0.984 121.355 120.400 -0.048 0.000 2.123 122 D HA -0.126 4.513 4.640 -0.002 0.000 0.196 122 D C 1.753 178.032 176.300 -0.035 0.000 0.992 122 D CA 1.656 55.638 54.000 -0.030 0.000 0.833 122 D CB -0.369 40.422 40.800 -0.015 0.000 0.954 122 D HN 0.882 nan 8.370 nan 0.000 0.455 123 E N 0.418 120.595 120.200 -0.039 0.000 2.058 123 E HA -0.274 4.075 4.350 -0.002 0.000 0.194 123 E C 2.031 178.603 176.600 -0.046 0.000 0.997 123 E CA 1.227 57.604 56.400 -0.038 0.000 0.801 123 E CB -0.004 29.672 29.700 -0.040 0.000 0.746 123 E HN 0.281 nan 8.360 nan 0.000 0.450 124 Q N 0.307 120.069 119.800 -0.063 0.000 2.084 124 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 124 Q C 2.391 178.348 176.000 -0.073 0.000 0.978 124 Q CA 1.356 57.115 55.803 -0.073 0.000 0.844 124 Q CB -0.109 28.570 28.738 -0.099 0.000 0.898 124 Q HN 0.380 nan 8.270 nan 0.000 0.426 125 L N 0.525 121.701 121.223 -0.078 0.000 2.079 125 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 125 L C 2.412 179.266 176.870 -0.026 0.000 1.081 125 L CA 1.516 56.321 54.840 -0.059 0.000 0.752 125 L CB -0.333 41.703 42.059 -0.038 0.000 0.896 125 L HN 0.200 nan 8.230 nan 0.000 0.433 126 K N -0.538 119.849 120.400 -0.022 0.000 2.218 126 K HA -0.135 4.184 4.320 -0.002 0.000 0.205 126 K C 1.725 178.317 176.600 -0.013 0.000 1.046 126 K CA 1.393 57.672 56.287 -0.012 0.000 0.933 126 K CB -0.133 32.358 32.500 -0.014 0.000 0.728 126 K HN 0.150 nan 8.250 nan 0.000 0.454 127 S N -0.439 115.248 115.700 -0.022 0.000 2.634 127 S HA 0.143 4.612 4.470 -0.002 0.000 0.221 127 S C 0.811 175.400 174.600 -0.018 0.000 0.952 127 S CA 0.402 58.590 58.200 -0.020 0.000 0.930 127 S CB 0.788 63.973 63.200 -0.026 0.000 0.780 127 S HN 0.577 nan 8.310 nan 0.000 0.498 128 G N 1.542 110.333 108.800 -0.014 0.000 2.147 128 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.244 128 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.244 128 G C 0.037 174.928 174.900 -0.016 0.000 1.005 128 G CA 0.326 45.423 45.100 -0.006 0.000 0.713 128 G HN 0.476 nan 8.290 nan 0.000 0.515 129 T N -0.253 114.275 114.554 -0.045 0.000 2.916 129 T HA 0.758 5.107 4.350 -0.002 0.000 0.298 129 T C -0.244 174.370 174.700 -0.143 0.000 1.031 129 T CA 0.323 62.380 62.100 -0.071 0.000 0.993 129 T CB 2.042 70.873 68.868 -0.063 0.000 1.045 129 T HN 1.513 nan 8.240 nan 0.000 0.454 130 A N 2.168 124.863 122.820 -0.208 0.000 2.340 130 A HA 0.724 5.042 4.320 -0.002 0.000 0.297 130 A C -0.181 177.200 177.584 -0.339 0.000 1.195 130 A CA -0.655 51.135 52.037 -0.412 0.000 0.769 130 A CB 0.865 19.332 19.000 -0.889 0.000 1.163 130 A HN 0.640 nan 8.150 nan 0.000 0.472 131 S N 1.052 116.591 115.700 -0.269 0.000 2.462 131 S HA 0.579 5.048 4.470 -0.002 0.000 0.294 131 S C -0.163 174.326 174.600 -0.184 0.000 1.144 131 S CA -0.447 57.634 58.200 -0.199 0.000 1.088 131 S CB 1.325 64.450 63.200 -0.125 0.000 1.009 131 S HN 0.598 nan 8.310 nan 0.000 0.484 132 V N 3.900 123.695 119.914 -0.198 0.000 2.417 132 V HA 0.523 4.642 4.120 -0.002 0.000 0.291 132 V C -0.343 175.786 176.094 0.058 0.000 1.024 132 V CA -0.692 61.565 62.300 -0.071 0.000 0.861 132 V CB 1.620 33.343 31.823 -0.167 0.000 0.985 132 V HN 0.634 nan 8.190 nan 0.000 0.436 133 V N 3.679 123.811 119.914 0.362 0.000 2.495 133 V HA 0.435 4.553 4.120 -0.002 0.000 0.298 133 V C -0.256 176.261 176.094 0.704 0.000 1.031 133 V CA -0.457 62.150 62.300 0.512 0.000 0.871 133 V CB 1.836 33.878 31.823 0.365 0.000 0.988 133 V HN 1.024 nan 8.190 nan 0.000 0.432 134 c N 6.652 125.647 118.600 0.660 0.000 2.351 134 c HA 0.829 5.397 4.570 -0.002 0.000 0.326 134 c C -0.602 173.663 174.090 0.292 0.000 1.272 134 c CA -0.574 55.952 56.329 0.328 0.000 1.650 134 c CB 0.658 43.108 42.510 -0.101 0.000 2.257 134 c HN 0.831 nan 8.230 nan 0.000 0.505 135 L N 6.480 127.871 121.223 0.279 0.000 2.356 135 L HA 0.767 5.105 4.340 -0.002 0.000 0.277 135 L C -1.401 175.626 176.870 0.263 0.000 0.996 135 L CA -0.191 54.848 54.840 0.332 0.000 0.822 135 L CB 1.465 43.822 42.059 0.496 0.000 1.256 135 L HN 0.554 nan 8.230 nan 0.000 0.413 136 L N 5.021 126.385 121.223 0.236 0.000 2.295 136 L HA 0.504 4.843 4.340 -0.002 0.000 0.281 136 L C -0.352 176.758 176.870 0.399 0.000 1.018 136 L CA -0.075 54.881 54.840 0.193 0.000 0.841 136 L CB 0.919 42.976 42.059 -0.003 0.000 1.218 136 L HN 0.656 nan 8.230 nan 0.000 0.424 137 N N 2.648 121.567 118.700 0.365 0.000 2.438 137 N HA 0.323 5.062 4.740 -0.002 0.000 0.282 137 N C -0.458 175.213 175.510 0.269 0.000 1.037 137 N CA -0.262 52.988 53.050 0.335 0.000 0.942 137 N CB 0.655 39.381 38.487 0.399 0.000 1.136 137 N HN 0.393 nan 8.380 nan 0.000 0.481 138 N N 1.876 120.660 118.700 0.141 0.000 2.650 138 N HA -0.238 4.501 4.740 -0.002 0.000 0.272 138 N C -1.392 174.182 175.510 0.107 0.000 1.058 138 N CA 0.992 54.068 53.050 0.044 0.000 0.765 138 N CB -1.440 37.080 38.487 0.055 0.000 0.902 138 N HN 0.471 nan 8.380 nan 0.000 0.551 139 F N -1.286 118.699 119.950 0.058 0.000 2.575 139 F HA 0.839 5.365 4.527 -0.002 0.000 0.330 139 F C -0.359 175.558 175.800 0.195 0.000 1.056 139 F CA -1.421 56.581 58.000 0.003 0.000 0.964 139 F CB 1.449 40.267 39.000 -0.304 0.000 1.258 139 F HN 0.066 nan 8.300 nan 0.000 0.484 140 Y N 2.231 122.764 120.300 0.389 0.000 2.480 140 Y HA 0.474 5.023 4.550 -0.002 0.000 0.329 140 Y C -2.922 173.279 175.900 0.503 0.000 1.127 140 Y CA -2.366 55.979 58.100 0.408 0.000 1.037 140 Y CB 2.374 40.965 38.460 0.218 0.000 1.320 140 Y HN 0.539 nan 8.280 nan 0.000 0.446 141 P HA 0.137 nan 4.420 nan 0.000 0.275 141 P C 0.096 177.319 177.300 -0.128 0.000 1.270 141 P CA -0.028 62.537 63.100 -0.891 0.000 0.791 141 P CB 1.110 32.493 31.700 -0.527 0.000 1.089 142 R N -0.321 119.977 120.500 -0.337 0.000 2.148 142 R HA -0.082 4.257 4.340 -0.002 0.000 0.227 142 R C 0.115 176.453 176.300 0.065 0.000 1.103 142 R CA 0.848 56.798 56.100 -0.251 0.000 0.983 142 R CB -0.233 29.535 30.300 -0.887 0.000 0.874 142 R HN 0.448 nan 8.270 nan 0.000 0.451 143 E N 0.395 120.591 120.200 -0.007 0.000 2.417 143 E HA 0.196 4.545 4.350 -0.002 0.000 0.261 143 E C -1.067 175.570 176.600 0.061 0.000 1.000 143 E CA 0.633 57.033 56.400 0.001 0.000 0.919 143 E CB 1.347 31.018 29.700 -0.049 0.000 0.955 143 E HN 0.370 nan 8.360 nan 0.000 0.455 144 A N 3.547 126.362 122.820 -0.008 0.000 2.532 144 A HA 0.502 4.821 4.320 -0.002 0.000 0.296 144 A C -1.070 176.453 177.584 -0.101 0.000 1.058 144 A CA -0.883 51.097 52.037 -0.095 0.000 0.729 144 A CB 1.201 19.944 19.000 -0.428 0.000 1.285 144 A HN 0.418 nan 8.150 nan 0.000 0.396 145 K N 1.776 122.116 120.400 -0.101 0.000 2.221 145 K HA 0.741 5.060 4.320 -0.002 0.000 0.258 145 K C -1.597 174.931 176.600 -0.120 0.000 0.944 145 K CA -0.456 55.780 56.287 -0.085 0.000 0.823 145 K CB 1.764 34.227 32.500 -0.063 0.000 1.113 145 K HN 0.487 nan 8.250 nan 0.000 0.431 146 V N 4.439 124.286 119.914 -0.112 0.000 2.483 146 V HA 0.304 4.423 4.120 -0.002 0.000 0.297 146 V C -0.927 175.076 176.094 -0.152 0.000 1.027 146 V CA -0.757 61.437 62.300 -0.176 0.000 0.855 146 V CB 1.709 33.415 31.823 -0.195 0.000 0.995 146 V HN 0.826 nan 8.190 nan 0.000 0.424 147 Q N 3.000 122.683 119.800 -0.195 0.000 2.353 147 Q HA 0.451 4.789 4.340 -0.002 0.000 0.268 147 Q C -1.611 174.297 176.000 -0.153 0.000 1.045 147 Q CA -0.528 55.215 55.803 -0.100 0.000 0.811 147 Q CB 2.836 31.543 28.738 -0.050 0.000 1.305 147 Q HN 0.711 nan 8.270 nan 0.000 0.447 148 W N 2.251 123.554 121.300 0.005 0.000 2.390 148 W HA 0.400 5.059 4.660 -0.003 0.000 0.312 148 W C -0.105 176.399 176.519 -0.025 0.000 1.123 148 W CA -0.364 56.989 57.345 0.013 0.000 1.202 148 W CB 1.141 30.630 29.460 0.048 0.000 1.251 148 W HN 0.209 nan 8.180 nan 0.000 0.511 149 K N 2.620 123.145 120.400 0.208 0.000 2.507 149 K HA 0.526 4.844 4.320 -0.002 0.000 0.252 149 K C -1.353 175.218 176.600 -0.048 0.000 0.943 149 K CA -0.911 55.401 56.287 0.041 0.000 0.808 149 K CB 2.226 34.713 32.500 -0.022 0.000 1.142 149 K HN 0.136 nan 8.250 nan 0.000 0.426 150 V N 3.093 122.895 119.914 -0.187 0.000 2.334 150 V HA 0.124 4.242 4.120 -0.002 0.000 0.281 150 V C -0.199 175.632 176.094 -0.439 0.000 1.016 150 V CA -0.674 61.343 62.300 -0.470 0.000 0.832 150 V CB 1.081 32.552 31.823 -0.588 0.000 0.999 150 V HN 0.860 nan 8.190 nan 0.000 0.439 151 D N 3.785 123.958 120.400 -0.379 0.000 2.708 151 D HA -0.240 4.399 4.640 -0.002 0.000 0.236 151 D C 0.741 176.941 176.300 -0.166 0.000 1.146 151 D CA 1.288 55.148 54.000 -0.233 0.000 0.662 151 D CB -1.111 39.578 40.800 -0.185 0.000 1.059 151 D HN 1.005 nan 8.370 nan 0.000 0.428 152 N N -2.046 116.564 118.700 -0.149 0.000 2.758 152 N HA -0.235 4.504 4.740 -0.002 0.000 0.248 152 N C -0.499 174.954 175.510 -0.096 0.000 1.076 152 N CA 0.656 53.645 53.050 -0.102 0.000 0.696 152 N CB -0.623 37.818 38.487 -0.077 0.000 0.979 152 N HN 0.428 nan 8.380 nan 0.000 0.550 153 A N 0.957 123.705 122.820 -0.120 0.000 2.332 153 A HA 0.555 4.873 4.320 -0.002 0.000 0.300 153 A C -0.076 177.467 177.584 -0.067 0.000 1.153 153 A CA -0.546 51.430 52.037 -0.102 0.000 0.764 153 A CB 1.132 20.042 19.000 -0.151 0.000 1.174 153 A HN 0.266 nan 8.150 nan 0.000 0.467 154 L N 2.197 123.401 121.223 -0.033 0.000 2.499 154 L HA 0.187 4.526 4.340 -0.002 0.000 0.273 154 L C 0.101 176.981 176.870 0.016 0.000 1.195 154 L CA 0.915 55.757 54.840 0.003 0.000 0.882 154 L CB 0.230 42.291 42.059 0.003 0.000 1.133 154 L HN 0.683 nan 8.230 nan 0.000 0.483 155 Q N 3.269 123.108 119.800 0.066 0.000 2.214 155 Q HA 0.591 4.930 4.340 -0.002 0.000 0.251 155 Q C -0.846 175.199 176.000 0.075 0.000 0.936 155 Q CA -0.430 55.413 55.803 0.068 0.000 0.894 155 Q CB 1.778 30.582 28.738 0.111 0.000 1.252 155 Q HN 0.794 nan 8.270 nan 0.000 0.448 156 S N -1.053 114.678 115.700 0.051 0.000 2.533 156 S HA 0.561 5.029 4.470 -0.002 0.000 0.271 156 S C 0.320 174.943 174.600 0.038 0.000 1.143 156 S CA -0.035 58.195 58.200 0.049 0.000 0.891 156 S CB 1.754 64.976 63.200 0.036 0.000 1.105 156 S HN 0.848 nan 8.310 nan 0.000 0.468 157 G N 2.470 111.294 108.800 0.040 0.000 2.212 157 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.266 157 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.266 157 G C 0.157 175.070 174.900 0.021 0.000 0.978 157 G CA 0.659 45.777 45.100 0.030 0.000 0.632 157 G HN 0.882 nan 8.290 nan 0.000 0.537 158 N N 0.091 118.801 118.700 0.015 0.000 2.328 158 N HA 0.414 5.153 4.740 -0.002 0.000 0.247 158 N C 0.158 175.641 175.510 -0.045 0.000 1.165 158 N CA 0.613 53.656 53.050 -0.012 0.000 0.873 158 N CB 0.317 38.794 38.487 -0.017 0.000 1.125 158 N HN 1.045 nan 8.380 nan 0.000 0.513 159 S N -1.229 114.469 115.700 -0.003 0.000 2.579 159 S HA 0.620 5.089 4.470 -0.002 0.000 0.272 159 S C -1.272 173.370 174.600 0.071 0.000 1.141 159 S CA -0.799 57.405 58.200 0.007 0.000 0.843 159 S CB 2.364 65.582 63.200 0.030 0.000 1.122 159 S HN 0.134 nan 8.310 nan 0.000 0.468 160 Q N 0.369 120.223 119.800 0.090 0.000 2.416 160 Q HA 0.564 4.903 4.340 -0.002 0.000 0.281 160 Q C -1.496 174.583 176.000 0.132 0.000 1.067 160 Q CA -0.847 55.013 55.803 0.095 0.000 0.809 160 Q CB 2.708 31.483 28.738 0.061 0.000 1.418 160 Q HN 0.877 nan 8.270 nan 0.000 0.411 161 E N -0.164 120.108 120.200 0.121 0.000 2.369 161 E HA 0.743 5.091 4.350 -0.002 0.000 0.270 161 E C -1.301 175.364 176.600 0.108 0.000 0.909 161 E CA -0.870 55.610 56.400 0.134 0.000 0.775 161 E CB 2.374 32.159 29.700 0.143 0.000 1.270 161 E HN 0.323 nan 8.360 nan 0.000 0.445 162 S N 0.863 116.633 115.700 0.116 0.000 2.548 162 S HA 0.568 5.037 4.470 -0.002 0.000 0.286 162 S C -1.419 173.255 174.600 0.123 0.000 1.098 162 S CA -0.592 57.670 58.200 0.102 0.000 0.930 162 S CB 1.658 64.910 63.200 0.087 0.000 1.070 162 S HN 0.408 nan 8.310 nan 0.000 0.480 163 V N 3.718 123.702 119.914 0.115 0.000 2.588 163 V HA 0.515 4.634 4.120 -0.002 0.000 0.304 163 V C 0.610 176.779 176.094 0.124 0.000 1.042 163 V CA -0.750 61.633 62.300 0.138 0.000 0.877 163 V CB 1.676 33.577 31.823 0.131 0.000 0.996 163 V HN 1.062 nan 8.190 nan 0.000 0.425 164 T N 1.288 115.914 114.554 0.121 0.000 2.766 164 T HA 0.348 4.697 4.350 -0.002 0.000 0.295 164 T C 0.043 174.827 174.700 0.139 0.000 1.024 164 T CA -0.604 61.552 62.100 0.093 0.000 1.018 164 T CB 0.802 69.698 68.868 0.046 0.000 1.002 164 T HN 0.570 nan 8.240 nan 0.000 0.532 165 E N 0.660 120.913 120.200 0.088 0.000 2.374 165 E HA 0.103 4.451 4.350 -0.002 0.000 0.260 165 E C 0.202 176.778 176.600 -0.039 0.000 1.101 165 E CA -0.356 56.103 56.400 0.099 0.000 0.907 165 E CB 0.609 30.343 29.700 0.057 0.000 1.014 165 E HN 0.755 nan 8.360 nan 0.000 0.427 166 Q N 1.580 121.283 119.800 -0.161 0.000 2.263 166 Q HA -0.103 4.236 4.340 -0.002 0.000 0.289 166 Q C -0.553 175.256 176.000 -0.317 0.000 1.061 166 Q CA 0.146 55.586 55.803 -0.604 0.000 0.927 166 Q CB 0.379 28.763 28.738 -0.591 0.000 1.154 166 Q HN 0.323 nan 8.270 nan 0.000 0.378 167 D N 1.632 121.834 120.400 -0.329 0.000 2.458 167 D HA -0.065 4.573 4.640 -0.002 0.000 0.243 167 D C 0.897 177.094 176.300 -0.171 0.000 1.146 167 D CA 0.752 54.635 54.000 -0.195 0.000 0.877 167 D CB 0.875 41.573 40.800 -0.171 0.000 1.176 167 D HN 0.604 nan 8.370 nan 0.000 0.461 168 S N 2.991 118.622 115.700 -0.114 0.000 2.447 168 S HA -0.161 4.308 4.470 -0.002 0.000 0.233 168 S C 1.311 175.849 174.600 -0.103 0.000 1.006 168 S CA 0.839 58.981 58.200 -0.097 0.000 0.957 168 S CB -0.021 63.147 63.200 -0.053 0.000 0.773 168 S HN 0.520 nan 8.310 nan 0.000 0.507 169 K N 1.275 121.617 120.400 -0.097 0.000 2.172 169 K HA 0.104 4.423 4.320 -0.002 0.000 0.203 169 K C 1.335 177.874 176.600 -0.103 0.000 1.040 169 K CA 1.028 57.264 56.287 -0.086 0.000 0.974 169 K CB -0.097 32.367 32.500 -0.061 0.000 0.857 169 K HN 0.536 nan 8.250 nan 0.000 0.464 170 D N -0.617 119.718 120.400 -0.108 0.000 2.349 170 D HA 0.070 4.709 4.640 -0.002 0.000 0.214 170 D C -0.258 175.949 176.300 -0.154 0.000 1.063 170 D CA -0.069 53.865 54.000 -0.109 0.000 0.847 170 D CB 0.506 41.261 40.800 -0.074 0.000 0.933 170 D HN -0.105 nan 8.370 nan 0.000 0.513 171 S N -0.807 114.771 115.700 -0.203 0.000 3.587 171 S HA -0.191 4.278 4.470 -0.002 0.000 0.337 171 S C 0.510 174.955 174.600 -0.258 0.000 1.119 171 S CA 1.057 59.096 58.200 -0.270 0.000 0.976 171 S CB -2.527 60.491 63.200 -0.303 0.000 0.922 171 S HN 0.834 nan 8.310 nan 0.000 0.503 172 T N -1.670 112.731 114.554 -0.255 0.000 2.937 172 T HA 0.793 5.142 4.350 -0.002 0.000 0.283 172 T C -0.459 173.935 174.700 -0.510 0.000 1.012 172 T CA -0.689 61.278 62.100 -0.221 0.000 0.997 172 T CB 1.186 69.991 68.868 -0.105 0.000 1.136 172 T HN 0.151 nan 8.240 nan 0.000 0.551 173 Y N -0.818 119.222 120.300 -0.433 0.000 2.570 173 Y HA 0.663 5.211 4.550 -0.002 0.000 0.345 173 Y C 0.260 175.632 175.900 -0.881 0.000 1.014 173 Y CA -0.875 56.851 58.100 -0.624 0.000 1.063 173 Y CB 2.731 40.726 38.460 -0.774 0.000 1.272 173 Y HN 0.767 nan 8.280 nan 0.000 0.477 174 S N 2.144 117.694 115.700 -0.251 0.000 2.548 174 S HA 0.716 5.185 4.470 -0.002 0.000 0.286 174 S C -1.665 173.079 174.600 0.241 0.000 1.098 174 S CA -0.768 57.450 58.200 0.032 0.000 0.930 174 S CB 1.827 65.076 63.200 0.081 0.000 1.070 174 S HN 0.578 nan 8.310 nan 0.000 0.480 175 L N 1.652 123.147 121.223 0.454 0.000 2.401 175 L HA 0.804 5.143 4.340 -0.002 0.000 0.266 175 L C -0.867 176.154 176.870 0.253 0.000 0.991 175 L CA -0.176 54.870 54.840 0.343 0.000 0.818 175 L CB 2.099 44.389 42.059 0.386 0.000 1.321 175 L HN 0.664 nan 8.230 nan 0.000 0.413 176 S N 2.316 118.139 115.700 0.205 0.000 2.519 176 S HA 0.612 5.080 4.470 -0.002 0.000 0.309 176 S C -1.107 173.620 174.600 0.211 0.000 1.100 176 S CA -0.394 57.930 58.200 0.207 0.000 1.059 176 S CB 1.482 64.784 63.200 0.170 0.000 1.008 176 S HN 0.657 nan 8.310 nan 0.000 0.478 177 S N 3.482 119.346 115.700 0.274 0.000 2.519 177 S HA 0.680 5.148 4.470 -0.002 0.000 0.309 177 S C -0.838 174.041 174.600 0.465 0.000 1.100 177 S CA -0.374 58.039 58.200 0.355 0.000 1.059 177 S CB 1.141 64.579 63.200 0.396 0.000 1.008 177 S HN 0.714 nan 8.310 nan 0.000 0.478 178 T N 5.137 119.865 114.554 0.289 0.000 2.779 178 T HA 0.475 4.824 4.350 -0.002 0.000 0.280 178 T C -0.890 173.762 174.700 -0.079 0.000 0.987 178 T CA -0.407 61.772 62.100 0.132 0.000 0.966 178 T CB 1.053 69.958 68.868 0.061 0.000 0.933 178 T HN 0.557 nan 8.240 nan 0.000 0.442 179 L N 3.937 124.906 121.223 -0.422 0.000 2.280 179 L HA 0.597 4.936 4.340 -0.002 0.000 0.287 179 L C -0.397 176.260 176.870 -0.356 0.000 1.023 179 L CA 0.138 54.590 54.840 -0.647 0.000 0.819 179 L CB 1.140 42.314 42.059 -1.474 0.000 1.212 179 L HN 0.559 nan 8.230 nan 0.000 0.420 180 T N 6.672 121.102 114.554 -0.207 0.000 2.791 180 T HA 0.639 4.988 4.350 -0.002 0.000 0.288 180 T C -0.280 174.373 174.700 -0.077 0.000 0.999 180 T CA -0.243 61.777 62.100 -0.133 0.000 0.952 180 T CB 0.639 69.454 68.868 -0.087 0.000 0.938 180 T HN 0.447 nan 8.240 nan 0.000 0.444 181 L N 1.931 123.120 121.223 -0.057 0.000 2.279 181 L HA 0.668 5.007 4.340 -0.002 0.000 0.262 181 L C 0.645 177.524 176.870 0.015 0.000 1.019 181 L CA -1.178 53.677 54.840 0.024 0.000 0.823 181 L CB 1.927 44.068 42.059 0.136 0.000 1.358 181 L HN 0.628 nan 8.230 nan 0.000 0.432 182 S N -0.864 114.866 115.700 0.051 0.000 2.601 182 S HA 0.167 4.635 4.470 -0.002 0.000 0.271 182 S C 0.740 175.390 174.600 0.083 0.000 1.305 182 S CA -0.610 57.614 58.200 0.040 0.000 1.022 182 S CB 1.368 64.593 63.200 0.042 0.000 0.940 182 S HN 0.728 nan 8.310 nan 0.000 0.525 183 K N 1.238 121.674 120.400 0.061 0.000 2.152 183 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 183 K C 2.050 178.741 176.600 0.152 0.000 1.048 183 K CA 1.392 57.750 56.287 0.118 0.000 0.933 183 K CB -0.799 31.741 32.500 0.067 0.000 0.721 183 K HN 0.781 nan 8.250 nan 0.000 0.447 184 A N 1.572 124.446 122.820 0.090 0.000 1.858 184 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 184 A C 1.691 179.309 177.584 0.057 0.000 1.190 184 A CA 1.995 54.068 52.037 0.060 0.000 0.617 184 A CB -0.575 18.447 19.000 0.037 0.000 0.827 184 A HN 0.396 nan 8.150 nan 0.000 0.443 185 D N -1.834 118.620 120.400 0.091 0.000 2.117 185 D HA -0.121 4.517 4.640 -0.002 0.000 0.198 185 D C 1.681 178.078 176.300 0.162 0.000 0.982 185 D CA 1.352 55.412 54.000 0.101 0.000 0.828 185 D CB -0.520 40.373 40.800 0.155 0.000 0.967 185 D HN 0.547 nan 8.370 nan 0.000 0.464 186 Y N 1.990 122.358 120.300 0.115 0.000 2.193 186 Y HA -0.199 4.349 4.550 -0.002 0.000 0.285 186 Y C 1.665 177.664 175.900 0.165 0.000 1.166 186 Y CA 1.605 59.812 58.100 0.180 0.000 1.181 186 Y CB -0.094 38.394 38.460 0.046 0.000 0.976 186 Y HN 0.020 nan 8.280 nan 0.000 0.520 187 E N -0.403 119.785 120.200 -0.021 0.000 2.511 187 E HA -0.091 4.257 4.350 -0.002 0.000 0.196 187 E C 1.569 178.067 176.600 -0.170 0.000 1.066 187 E CA 0.338 56.666 56.400 -0.121 0.000 0.871 187 E CB 0.007 29.702 29.700 -0.008 0.000 0.863 187 E HN 0.522 nan 8.360 nan 0.000 0.520 188 K N 0.123 120.355 120.400 -0.280 0.000 2.400 188 K HA 0.048 4.366 4.320 -0.002 0.000 0.194 188 K C 0.319 176.552 176.600 -0.613 0.000 1.033 188 K CA 0.433 56.444 56.287 -0.459 0.000 1.021 188 K CB 0.335 32.473 32.500 -0.603 0.000 0.808 188 K HN 0.121 nan 8.250 nan 0.000 0.505 189 H N -0.734 118.293 119.070 -0.071 0.000 2.679 189 H HA 0.161 4.716 4.556 -0.002 0.000 0.367 189 H C 0.464 175.717 175.328 -0.124 0.000 1.162 189 H CA -0.556 55.405 56.048 -0.144 0.000 1.181 189 H CB 2.221 31.814 29.762 -0.282 0.000 1.693 189 H HN -0.222 nan 8.280 nan 0.000 0.538 190 K N 0.940 121.321 120.400 -0.031 0.000 2.240 190 K HA 0.135 4.453 4.320 -0.002 0.000 0.202 190 K C -0.231 176.336 176.600 -0.055 0.000 1.053 190 K CA 0.601 56.877 56.287 -0.018 0.000 0.973 190 K CB 0.277 32.766 32.500 -0.019 0.000 0.924 190 K HN 0.271 nan 8.250 nan 0.000 0.477 191 V N 3.009 122.802 119.914 -0.202 0.000 2.350 191 V HA 0.321 4.440 4.120 -0.002 0.000 0.276 191 V C -1.156 174.654 176.094 -0.473 0.000 1.028 191 V CA -0.737 61.418 62.300 -0.242 0.000 0.860 191 V CB 0.559 32.286 31.823 -0.159 0.000 0.990 191 V HN 0.093 nan 8.190 nan 0.000 0.453 192 Y N 3.235 123.286 120.300 -0.415 0.000 2.331 192 Y HA 0.731 5.280 4.550 -0.002 0.000 0.338 192 Y C 0.437 176.213 175.900 -0.206 0.000 0.976 192 Y CA -0.344 57.549 58.100 -0.345 0.000 1.137 192 Y CB 1.819 39.919 38.460 -0.600 0.000 1.172 192 Y HN 0.720 nan 8.280 nan 0.000 0.478 193 A N 2.003 124.875 122.820 0.086 0.000 2.401 193 A HA 0.695 5.013 4.320 -0.002 0.000 0.310 193 A C -1.448 176.136 177.584 0.001 0.000 1.075 193 A CA -0.732 51.331 52.037 0.043 0.000 0.746 193 A CB 1.208 20.184 19.000 -0.039 0.000 1.277 193 A HN 0.826 nan 8.150 nan 0.000 0.425 194 c N 1.734 120.210 118.600 -0.207 0.000 2.316 194 c HA 0.673 5.242 4.570 -0.002 0.000 0.324 194 c C -0.235 173.652 174.090 -0.338 0.000 1.226 194 c CA -0.345 55.657 56.329 -0.546 0.000 1.450 194 c CB -0.486 41.582 42.510 -0.737 0.000 2.123 194 c HN 0.915 nan 8.230 nan 0.000 0.454 195 E N 4.371 124.392 120.200 -0.299 0.000 2.134 195 E HA 0.571 4.920 4.350 -0.002 0.000 0.278 195 E C -1.154 175.320 176.600 -0.210 0.000 0.959 195 E CA -0.309 55.971 56.400 -0.201 0.000 0.783 195 E CB 1.295 30.913 29.700 -0.137 0.000 1.095 195 E HN 0.639 nan 8.360 nan 0.000 0.399 196 V N 4.286 124.088 119.914 -0.186 0.000 2.417 196 V HA 0.324 4.443 4.120 -0.002 0.000 0.291 196 V C -0.280 175.737 176.094 -0.128 0.000 1.024 196 V CA -0.524 61.669 62.300 -0.180 0.000 0.861 196 V CB 1.948 33.646 31.823 -0.208 0.000 0.985 196 V HN 0.735 nan 8.190 nan 0.000 0.436 197 T N 4.455 118.942 114.554 -0.111 0.000 2.786 197 T HA 0.605 4.953 4.350 -0.002 0.000 0.283 197 T C -0.944 173.736 174.700 -0.034 0.000 0.992 197 T CA -0.383 61.675 62.100 -0.071 0.000 0.954 197 T CB 0.784 69.610 68.868 -0.070 0.000 0.934 197 T HN 0.828 nan 8.240 nan 0.000 0.440 198 H N 1.151 120.140 119.070 -0.135 0.000 2.996 198 H HA 0.330 4.884 4.556 -0.002 0.000 0.368 198 H C 0.748 176.032 175.328 -0.074 0.000 1.185 198 H CA -0.579 55.389 56.048 -0.134 0.000 1.160 198 H CB 1.680 31.331 29.762 -0.184 0.000 1.820 198 H HN 0.346 nan 8.280 nan 0.000 0.547 199 Q N 2.533 121.880 119.800 -0.755 0.000 2.181 199 Q HA -0.055 4.283 4.340 -0.002 0.000 0.205 199 Q C 1.288 177.144 176.000 -0.240 0.000 0.980 199 Q CA 1.730 57.272 55.803 -0.436 0.000 0.862 199 Q CB -0.236 28.253 28.738 -0.415 0.000 0.905 199 Q HN 0.908 nan 8.270 nan 0.000 0.429 200 G N -0.309 108.394 108.800 -0.161 0.000 3.026 200 G HA2 0.191 4.149 3.960 -0.002 0.000 0.208 200 G HA3 0.191 4.149 3.960 -0.002 0.000 0.208 200 G C 0.227 175.191 174.900 0.107 0.000 1.169 200 G CA -0.209 44.965 45.100 0.124 0.000 0.788 200 G HN 0.150 nan 8.290 nan 0.000 0.533 201 L N 1.182 122.438 121.223 0.055 0.000 2.325 201 L HA 0.215 4.553 4.340 -0.002 0.000 0.281 201 L C 1.725 178.590 176.870 -0.008 0.000 1.004 201 L CA -0.601 54.254 54.840 0.026 0.000 0.823 201 L CB 2.033 44.105 42.059 0.021 0.000 1.236 201 L HN 0.193 nan 8.230 nan 0.000 0.415 202 S N 1.163 116.859 115.700 -0.008 0.000 2.383 202 S HA -0.097 4.372 4.470 -0.002 0.000 0.229 202 S C 0.752 175.338 174.600 -0.023 0.000 1.030 202 S CA 0.928 59.118 58.200 -0.015 0.000 1.002 202 S CB -0.179 63.014 63.200 -0.011 0.000 0.829 202 S HN 0.706 nan 8.310 nan 0.000 0.467 203 S N 0.270 115.955 115.700 -0.025 0.000 2.546 203 S HA 0.697 5.165 4.470 -0.002 0.000 0.274 203 S C -3.468 171.108 174.600 -0.039 0.000 1.121 203 S CA -1.743 56.438 58.200 -0.032 0.000 0.887 203 S CB 1.184 64.366 63.200 -0.030 0.000 1.094 203 S HN 0.043 nan 8.310 nan 0.000 0.474 204 P HA 0.170 nan 4.420 nan 0.000 0.263 204 P C -0.927 176.332 177.300 -0.067 0.000 1.175 204 P CA -0.176 62.888 63.100 -0.060 0.000 0.761 204 P CB 0.326 31.988 31.700 -0.063 0.000 0.794 205 V N 3.711 123.575 119.914 -0.084 0.000 2.532 205 V HA 0.421 4.539 4.120 -0.002 0.000 0.295 205 V C 0.378 176.404 176.094 -0.113 0.000 1.041 205 V CA -0.045 62.199 62.300 -0.094 0.000 0.926 205 V CB 1.888 33.647 31.823 -0.108 0.000 0.992 205 V HN 0.512 nan 8.190 nan 0.000 0.457 206 T N 4.649 119.141 114.554 -0.102 0.000 2.861 206 T HA 0.541 4.890 4.350 -0.002 0.000 0.287 206 T C -0.720 173.923 174.700 -0.095 0.000 1.003 206 T CA -0.820 61.216 62.100 -0.106 0.000 0.977 206 T CB 1.388 70.207 68.868 -0.082 0.000 0.996 206 T HN 0.401 nan 8.240 nan 0.000 0.448 207 K N 2.474 122.813 120.400 -0.101 0.000 2.426 207 K HA 0.732 5.050 4.320 -0.002 0.000 0.254 207 K C -0.588 176.015 176.600 0.004 0.000 0.936 207 K CA -0.672 55.580 56.287 -0.058 0.000 0.801 207 K CB 1.938 34.383 32.500 -0.091 0.000 1.139 207 K HN 0.844 nan 8.250 nan 0.000 0.424 208 S N 1.317 117.053 115.700 0.060 0.000 2.638 208 S HA 0.858 5.327 4.470 -0.002 0.000 0.274 208 S C -0.885 173.840 174.600 0.208 0.000 1.157 208 S CA -0.900 57.354 58.200 0.091 0.000 0.826 208 S CB 1.412 64.609 63.200 -0.005 0.000 1.139 208 S HN 0.446 nan 8.310 nan 0.000 0.474 209 F N -1.067 118.975 119.950 0.153 0.000 2.645 209 F HA 0.712 5.238 4.527 -0.002 0.000 0.310 209 F C -1.444 174.464 175.800 0.180 0.000 1.102 209 F CA -1.077 57.008 58.000 0.142 0.000 0.952 209 F CB 1.005 40.092 39.000 0.145 0.000 1.326 209 F HN 0.504 nan 8.300 nan 0.000 0.456 210 N N 1.813 120.703 118.700 0.317 0.000 2.419 210 N HA 0.249 4.988 4.740 -0.002 0.000 0.277 210 N C -0.853 174.890 175.510 0.388 0.000 1.006 210 N CA -0.685 52.490 53.050 0.208 0.000 0.923 210 N CB 2.059 40.627 38.487 0.134 0.000 1.140 210 N HN 0.755 nan 8.380 nan 0.000 0.488 211 R N 1.487 122.191 120.500 0.341 0.000 2.501 211 R HA 0.093 4.432 4.340 -0.002 0.000 0.319 211 R C 0.256 176.690 176.300 0.222 0.000 0.913 211 R CA 0.803 57.110 56.100 0.345 0.000 1.104 211 R CB -0.548 29.813 30.300 0.103 0.000 0.901 211 R HN 0.789 nan 8.270 nan 0.000 0.407 212 G N 3.510 112.444 108.800 0.224 0.000 2.858 212 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.266 212 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.266 212 G C -0.949 174.027 174.900 0.127 0.000 1.023 212 G CA -0.326 44.856 45.100 0.138 0.000 1.172 212 G HN 0.600 nan 8.290 nan 0.000 0.523 213 E N 0.000 120.268 120.200 0.113 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 213 E CA 0.000 56.458 56.400 0.096 0.000 0.976 213 E CB 0.000 29.780 29.700 0.133 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440