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 1ti6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 E N 2.510 122.674 120.200 -0.060 0.000 2.376 2 E HA 0.189 4.539 4.350 -0.000 0.000 0.266 2 E C -0.813 175.685 176.600 -0.170 0.000 1.009 2 E CA 0.541 56.888 56.400 -0.089 0.000 0.902 2 E CB 0.926 30.555 29.700 -0.118 0.000 0.972 2 E HN 0.594 nan 8.360 nan 0.000 0.439 3 Q N 2.184 121.901 119.800 -0.138 0.000 2.359 3 Q HA 0.320 4.660 4.340 -0.000 0.000 0.275 3 Q C -1.171 174.562 176.000 -0.445 0.000 1.082 3 Q CA -0.887 54.739 55.803 -0.296 0.000 0.849 3 Q CB 1.595 30.159 28.738 -0.291 0.000 1.377 3 Q HN 0.546 nan 8.270 nan 0.000 0.452 4 Y N 0.327 120.376 120.300 -0.417 0.000 2.310 4 Y HA 0.374 4.924 4.550 -0.000 0.000 0.326 4 Y C -0.724 174.766 175.900 -0.684 0.000 1.151 4 Y CA -0.112 57.717 58.100 -0.451 0.000 1.195 4 Y CB 0.824 39.111 38.460 -0.288 0.000 1.210 4 Y HN 0.463 nan 8.280 nan 0.000 0.483 5 Y N 1.870 122.102 120.300 -0.114 0.000 2.588 5 Y HA 0.520 5.070 4.550 -0.000 0.000 0.343 5 Y C -0.554 175.314 175.900 -0.052 0.000 1.065 5 Y CA -1.287 56.804 58.100 -0.016 0.000 1.038 5 Y CB 2.138 40.615 38.460 0.029 0.000 1.297 5 Y HN 0.450 nan 8.280 nan 0.000 0.467 6 M N 2.349 122.111 119.600 0.270 0.000 2.327 6 M HA 0.755 5.234 4.480 -0.000 0.000 0.298 6 M C -2.254 174.168 176.300 0.204 0.000 1.065 6 M CA -0.787 54.675 55.300 0.269 0.000 0.916 6 M CB 1.536 34.324 32.600 0.314 0.000 1.630 6 M HN 0.474 nan 8.290 nan 0.000 0.442 7 V N 6.197 126.212 119.914 0.167 0.000 2.409 7 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 7 V C -0.493 175.606 176.094 0.008 0.000 1.020 7 V CA -0.519 61.827 62.300 0.077 0.000 0.848 7 V CB 1.678 33.542 31.823 0.069 0.000 0.990 7 V HN 0.760 nan 8.190 nan 0.000 0.430 8 I N 3.655 124.142 120.570 -0.138 0.000 2.355 8 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 8 I C -0.396 175.698 176.117 -0.038 0.000 0.999 8 I CA -0.372 60.812 61.300 -0.193 0.000 1.163 8 I CB 1.705 39.529 38.000 -0.293 0.000 1.316 8 I HN 0.512 nan 8.210 nan 0.000 0.454 9 D N 6.386 126.764 120.400 -0.038 0.000 2.393 9 D HA 0.123 4.763 4.640 -0.000 0.000 0.232 9 D C 0.996 177.314 176.300 0.030 0.000 1.192 9 D CA -0.107 53.910 54.000 0.028 0.000 0.882 9 D CB 1.602 42.425 40.800 0.037 0.000 1.038 9 D HN 0.261 nan 8.370 nan 0.000 0.499 10 V N 4.242 124.191 119.914 0.060 0.000 2.392 10 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 10 V C 2.471 178.577 176.094 0.020 0.000 1.059 10 V CA 2.119 64.439 62.300 0.034 0.000 1.051 10 V CB -0.636 31.186 31.823 -0.002 0.000 0.658 10 V HN 0.695 nan 8.190 nan 0.000 0.455 11 A N -0.765 122.053 122.820 -0.003 0.000 2.178 11 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 11 A C 2.127 179.740 177.584 0.048 0.000 1.157 11 A CA 1.536 53.576 52.037 0.004 0.000 0.689 11 A CB -0.323 18.682 19.000 0.009 0.000 0.787 11 A HN 0.598 nan 8.150 nan 0.000 0.465 12 K N -1.819 118.617 120.400 0.060 0.000 2.358 12 K HA 0.153 4.473 4.320 -0.000 0.000 0.200 12 K C -0.156 176.502 176.600 0.096 0.000 1.030 12 K CA -0.310 56.026 56.287 0.082 0.000 1.097 12 K CB 0.195 32.749 32.500 0.090 0.000 0.862 12 K HN 0.367 nan 8.250 nan 0.000 0.534 13 C N 2.701 122.067 119.300 0.111 0.000 2.585 13 C HA 0.065 4.525 4.460 -0.000 0.000 0.406 13 C C 1.458 176.591 174.990 0.237 0.000 1.312 13 C CA -0.031 59.074 59.018 0.144 0.000 1.924 13 C CB 0.008 27.866 27.740 0.196 0.000 2.578 13 C HN 0.573 nan 8.230 nan 0.000 0.580 14 Q N 1.643 121.502 119.800 0.099 0.000 2.189 14 Q HA 0.202 4.542 4.340 -0.000 0.000 0.223 14 Q C 0.183 176.022 176.000 -0.268 0.000 0.828 14 Q CA 0.210 56.052 55.803 0.065 0.000 0.967 14 Q CB 0.099 28.877 28.738 0.066 0.000 1.139 14 Q HN 0.742 nan 8.270 nan 0.000 0.497 15 D N 0.273 120.411 120.400 -0.437 0.000 2.800 15 D HA -0.192 4.448 4.640 -0.000 0.000 0.232 15 D C 0.478 176.625 176.300 -0.256 0.000 1.137 15 D CA 1.000 54.653 54.000 -0.577 0.000 0.718 15 D CB -1.399 38.572 40.800 -1.381 0.000 1.084 15 D HN 0.668 nan 8.370 nan 0.000 0.432 16 C N -1.412 117.817 119.300 -0.118 0.000 2.500 16 C HA 0.235 4.695 4.460 -0.000 0.000 0.273 16 C C 1.452 176.435 174.990 -0.012 0.000 1.428 16 C CA 0.240 59.228 59.018 -0.050 0.000 1.766 16 C CB -0.833 26.895 27.740 -0.020 0.000 1.817 16 C HN 0.621 nan 8.230 nan 0.000 0.543 17 N N 1.266 119.971 118.700 0.008 0.000 2.776 17 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 17 N C 0.035 175.599 175.510 0.089 0.000 1.112 17 N CA 0.841 53.945 53.050 0.090 0.000 0.733 17 N CB -1.445 37.126 38.487 0.139 0.000 1.097 17 N HN 0.636 nan 8.380 nan 0.000 0.558 18 N N 0.360 119.091 118.700 0.052 0.000 2.223 18 N HA -0.040 4.700 4.740 -0.000 0.000 0.185 18 N C 1.785 177.318 175.510 0.038 0.000 1.016 18 N CA 1.537 54.601 53.050 0.023 0.000 0.863 18 N CB -0.257 38.231 38.487 0.002 0.000 0.983 18 N HN 0.512 nan 8.380 nan 0.000 0.429 19 C N -0.054 119.304 119.300 0.097 0.000 2.455 19 C HA -0.047 4.413 4.460 -0.000 0.000 0.281 19 C C 2.369 177.443 174.990 0.140 0.000 1.237 19 C CA -0.133 58.945 59.018 0.100 0.000 1.726 19 C CB -1.600 26.250 27.740 0.183 0.000 2.068 19 C HN 0.343 nan 8.230 nan 0.000 0.466 20 F N 1.738 121.691 119.950 0.005 0.000 2.063 20 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 20 F C 2.336 178.106 175.800 -0.050 0.000 1.109 20 F CA 1.927 59.918 58.000 -0.016 0.000 1.212 20 F CB -0.821 38.172 39.000 -0.011 0.000 0.973 20 F HN 0.068 nan 8.300 nan 0.000 0.480 21 M N 0.699 120.220 119.600 -0.131 0.000 2.279 21 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 21 M C 2.420 178.613 176.300 -0.178 0.000 1.062 21 M CA 1.430 56.578 55.300 -0.253 0.000 1.099 21 M CB -1.725 30.790 32.600 -0.142 0.000 1.394 21 M HN 0.225 nan 8.290 nan 0.000 0.426 22 G N -1.320 107.427 108.800 -0.088 0.000 2.404 22 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 22 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 22 G C 1.706 176.539 174.900 -0.113 0.000 1.174 22 G CA 0.995 46.046 45.100 -0.082 0.000 0.780 22 G HN 0.498 nan 8.290 nan 0.000 0.537 23 C N 0.568 119.836 119.300 -0.053 0.000 2.442 23 C HA -0.025 4.434 4.460 -0.000 0.000 0.279 23 C C 3.063 177.959 174.990 -0.158 0.000 1.237 23 C CA 1.264 60.277 59.018 -0.009 0.000 1.722 23 C CB -0.886 26.911 27.740 0.095 0.000 2.056 23 C HN 0.476 nan 8.230 nan 0.000 0.469 24 M N 0.442 119.895 119.600 -0.245 0.000 2.103 24 M HA -0.241 4.239 4.480 -0.000 0.000 0.255 24 M C 1.818 177.980 176.300 -0.230 0.000 1.074 24 M CA 2.409 57.528 55.300 -0.301 0.000 1.090 24 M CB -1.054 31.290 32.600 -0.427 0.000 1.325 24 M HN 0.452 nan 8.290 nan 0.000 0.403 25 D N 0.081 120.355 120.400 -0.209 0.000 2.149 25 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 25 D C 1.822 178.027 176.300 -0.159 0.000 0.990 25 D CA 1.510 55.413 54.000 -0.161 0.000 0.839 25 D CB 0.054 40.774 40.800 -0.133 0.000 0.948 25 D HN 0.316 nan 8.370 nan 0.000 0.460 26 E N -1.462 118.593 120.200 -0.241 0.000 2.250 26 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 26 E C 1.299 177.713 176.600 -0.310 0.000 0.986 26 E CA 0.999 57.202 56.400 -0.328 0.000 0.849 26 E CB 0.093 29.436 29.700 -0.596 0.000 0.797 26 E HN 0.443 nan 8.360 nan 0.000 0.482 27 H N -1.362 117.702 119.070 -0.011 0.000 3.058 27 H HA 0.178 4.734 4.556 -0.000 0.000 0.258 27 H C 1.347 176.580 175.328 -0.159 0.000 1.015 27 H CA 0.286 56.313 56.048 -0.034 0.000 1.210 27 H CB 0.450 30.083 29.762 -0.215 0.000 1.481 27 H HN 0.126 nan 8.280 nan 0.000 0.492 28 E N 1.592 121.720 120.200 -0.121 0.000 2.072 28 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 28 E C 1.527 178.049 176.600 -0.130 0.000 0.985 28 E CA 0.637 56.943 56.400 -0.158 0.000 0.801 28 E CB 0.182 29.765 29.700 -0.195 0.000 0.750 28 E HN 0.362 nan 8.360 nan 0.000 0.452 29 L N 0.845 121.991 121.223 -0.128 0.000 2.693 29 L HA 0.157 4.497 4.340 -0.000 0.000 0.235 29 L C -0.046 176.716 176.870 -0.180 0.000 1.127 29 L CA -0.133 54.625 54.840 -0.136 0.000 0.914 29 L CB 0.281 42.267 42.059 -0.122 0.000 1.193 29 L HN -0.091 nan 8.230 nan 0.000 0.502 30 N N 0.484 119.056 118.700 -0.214 0.000 2.362 30 N HA 0.405 5.145 4.740 -0.000 0.000 0.299 30 N C -0.885 174.311 175.510 -0.524 0.000 1.170 30 N CA -0.429 52.357 53.050 -0.441 0.000 0.825 30 N CB 1.837 40.002 38.487 -0.536 0.000 1.299 30 N HN 0.015 nan 8.380 nan 0.000 0.502 31 E N 0.420 120.165 120.200 -0.757 0.000 2.248 31 E HA 0.338 4.688 4.350 -0.000 0.000 0.267 31 E C -1.032 175.101 176.600 -0.778 0.000 0.877 31 E CA -0.516 55.570 56.400 -0.524 0.000 0.759 31 E CB 1.933 31.472 29.700 -0.268 0.000 1.182 31 E HN 0.417 nan 8.360 nan 0.000 0.418 32 W N 3.174 124.462 121.300 -0.019 0.000 2.443 32 W HA 0.317 4.977 4.660 -0.000 0.000 0.303 32 W C -2.357 174.248 176.519 0.143 0.000 0.991 32 W CA -2.156 55.187 57.345 -0.004 0.000 1.522 32 W CB 0.891 30.218 29.460 -0.222 0.000 1.315 32 W HN 0.286 nan 8.180 nan 0.000 0.419 33 P HA -0.015 nan 4.420 nan 0.000 0.259 33 P C 1.069 178.499 177.300 0.216 0.000 1.163 33 P CA 2.097 65.305 63.100 0.180 0.000 0.760 33 P CB 0.593 32.365 31.700 0.121 0.000 0.762 34 G N 1.651 110.505 108.800 0.090 0.000 2.268 34 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.240 34 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.240 34 G C 0.618 175.413 174.900 -0.176 0.000 1.010 34 G CA 0.146 45.199 45.100 -0.078 0.000 0.618 34 G HN 0.493 nan 8.290 nan 0.000 0.516 35 Y N 0.086 120.469 120.300 0.140 0.000 2.439 35 Y HA 0.576 5.126 4.550 -0.000 0.000 0.281 35 Y C 1.578 177.530 175.900 0.086 0.000 1.145 35 Y CA 1.171 59.346 58.100 0.125 0.000 1.252 35 Y CB 0.407 38.951 38.460 0.141 0.000 1.271 35 Y HN 0.421 nan 8.280 nan 0.000 0.516 36 T N -0.693 114.047 114.554 0.311 0.000 2.886 36 T HA 0.700 5.050 4.350 -0.000 0.000 0.330 36 T C -1.171 173.645 174.700 0.192 0.000 1.488 36 T CA -0.376 61.842 62.100 0.197 0.000 1.054 36 T CB 0.824 69.797 68.868 0.175 0.000 1.348 36 T HN 0.318 nan 8.240 nan 0.000 0.489 37 A N 1.973 124.870 122.820 0.129 0.000 2.250 37 A HA 0.783 5.103 4.320 -0.000 0.000 0.283 37 A C 0.812 178.466 177.584 0.118 0.000 1.206 37 A CA 0.068 52.148 52.037 0.072 0.000 0.840 37 A CB -0.171 18.845 19.000 0.027 0.000 1.220 37 A HN 1.611 nan 8.150 nan 0.000 0.505 38 S N -0.096 115.625 115.700 0.034 0.000 2.579 38 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 38 S C 0.323 174.969 174.600 0.076 0.000 1.345 38 S CA -0.223 57.993 58.200 0.026 0.000 1.031 38 S CB 0.053 63.217 63.200 -0.061 0.000 0.892 38 S HN 0.827 nan 8.310 nan 0.000 0.529 39 M N 2.001 121.607 119.600 0.010 0.000 2.240 39 M HA 0.168 4.648 4.480 -0.000 0.000 0.333 39 M C -0.002 176.213 176.300 -0.142 0.000 1.110 39 M CA -0.201 55.045 55.300 -0.089 0.000 1.173 39 M CB 0.708 32.949 32.600 -0.597 0.000 1.458 39 M HN 0.934 nan 8.290 nan 0.000 0.458 40 Q N 3.920 123.610 119.800 -0.184 0.000 2.278 40 Q HA 0.307 4.647 4.340 -0.000 0.000 0.257 40 Q C -0.971 174.789 176.000 -0.399 0.000 0.928 40 Q CA -0.594 54.995 55.803 -0.356 0.000 0.932 40 Q CB 0.987 29.369 28.738 -0.593 0.000 1.221 40 Q HN 0.737 nan 8.270 nan 0.000 0.434 41 R N 2.113 122.457 120.500 -0.260 0.000 2.583 41 R HA 0.072 4.412 4.340 -0.000 0.000 0.274 41 R C 0.939 177.143 176.300 -0.160 0.000 0.998 41 R CA 1.587 57.575 56.100 -0.187 0.000 1.081 41 R CB 0.150 30.369 30.300 -0.134 0.000 0.940 41 R HN 1.072 nan 8.270 nan 0.000 0.413 42 G N 1.078 109.843 108.800 -0.059 0.000 2.313 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 42 G C 0.004 174.951 174.900 0.077 0.000 1.023 42 G CA -0.316 44.803 45.100 0.032 0.000 0.626 42 G HN 0.742 nan 8.290 nan 0.000 0.503 43 H N 0.665 119.647 119.070 -0.146 0.000 2.679 43 H HA 0.538 5.094 4.556 -0.000 0.000 0.369 43 H C 0.549 175.611 175.328 -0.444 0.000 1.178 43 H CA -0.108 55.654 56.048 -0.477 0.000 1.419 43 H CB 0.485 30.055 29.762 -0.320 0.000 1.458 43 H HN 0.180 nan 8.280 nan 0.000 0.605 44 R N 2.579 122.661 120.500 -0.697 0.000 2.629 44 R HA 0.005 4.345 4.340 -0.000 0.000 0.277 44 R C -0.112 176.257 176.300 0.116 0.000 1.637 44 R CA -0.397 55.558 56.100 -0.242 0.000 1.663 44 R CB 0.346 30.514 30.300 -0.220 0.000 1.228 44 R HN 0.683 nan 8.270 nan 0.000 0.632 45 W N 0.723 122.011 121.300 -0.019 0.000 2.350 45 W HA -0.120 4.540 4.660 -0.000 0.000 0.289 45 W C 0.865 177.453 176.519 0.115 0.000 1.215 45 W CA 0.473 57.886 57.345 0.113 0.000 1.236 45 W CB -0.124 29.387 29.460 0.086 0.000 1.130 45 W HN 0.244 nan 8.180 nan 0.000 0.541 46 M N 1.632 121.412 119.600 0.300 0.000 2.044 46 M HA 0.256 4.736 4.480 -0.000 0.000 0.333 46 M C -0.981 175.316 176.300 -0.005 0.000 1.004 46 M CA -0.351 55.059 55.300 0.183 0.000 0.954 46 M CB 0.452 33.185 32.600 0.221 0.000 1.468 46 M HN -0.253 nan 8.290 nan 0.000 0.414 47 N N 5.870 124.592 118.700 0.036 0.000 2.501 47 N HA 0.365 5.105 4.740 -0.000 0.000 0.245 47 N C -1.496 174.000 175.510 -0.024 0.000 0.974 47 N CA -0.261 52.768 53.050 -0.035 0.000 0.941 47 N CB 0.643 39.174 38.487 0.073 0.000 1.122 47 N HN 0.828 nan 8.380 nan 0.000 0.507 48 I N 2.936 123.460 120.570 -0.077 0.000 2.294 48 I HA 0.106 4.276 4.170 -0.000 0.000 0.295 48 I C 0.589 176.722 176.117 0.027 0.000 1.098 48 I CA -0.471 60.818 61.300 -0.019 0.000 1.277 48 I CB 0.327 38.308 38.000 -0.032 0.000 1.434 48 I HN 0.172 nan 8.210 nan 0.000 0.498 49 E N 7.045 127.256 120.200 0.018 0.000 2.354 49 E HA 0.327 4.676 4.350 -0.000 0.000 0.269 49 E C -0.258 176.523 176.600 0.302 0.000 1.036 49 E CA -0.178 56.292 56.400 0.117 0.000 0.876 49 E CB 1.067 30.799 29.700 0.053 0.000 1.009 49 E HN 0.474 nan 8.360 nan 0.000 0.416 50 R N 2.026 122.758 120.500 0.386 0.000 2.561 50 R HA 0.518 4.858 4.340 -0.000 0.000 0.297 50 R C 0.064 176.508 176.300 0.240 0.000 0.969 50 R CA -0.705 55.643 56.100 0.413 0.000 0.879 50 R CB 2.424 32.959 30.300 0.393 0.000 1.178 50 R HN 0.241 nan 8.270 nan 0.000 0.445 51 R N 2.359 122.899 120.500 0.067 0.000 2.510 51 R HA 0.195 4.535 4.340 -0.000 0.000 0.294 51 R C -1.042 175.144 176.300 -0.190 0.000 1.056 51 R CA -0.414 55.577 56.100 -0.182 0.000 0.918 51 R CB 1.728 31.631 30.300 -0.661 0.000 1.187 51 R HN 0.698 nan 8.270 nan 0.000 0.437 52 E N 3.329 123.453 120.200 -0.126 0.000 2.313 52 E HA 0.334 4.684 4.350 -0.000 0.000 0.272 52 E C -0.504 176.036 176.600 -0.100 0.000 1.038 52 E CA -0.505 55.839 56.400 -0.093 0.000 0.863 52 E CB 1.583 31.256 29.700 -0.045 0.000 1.060 52 E HN 0.351 nan 8.360 nan 0.000 0.402 53 R N 0.770 121.236 120.500 -0.057 0.000 2.744 53 R HA 0.584 4.924 4.340 -0.000 0.000 0.279 53 R C 0.007 176.281 176.300 -0.043 0.000 0.977 53 R CA -0.369 55.686 56.100 -0.075 0.000 0.906 53 R CB 2.037 32.322 30.300 -0.026 0.000 1.197 53 R HN 0.796 nan 8.270 nan 0.000 0.463 54 G N 0.833 109.538 108.800 -0.158 0.000 2.642 54 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.231 54 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.231 54 G C -0.628 174.242 174.900 -0.050 0.000 1.338 54 G CA -0.193 44.836 45.100 -0.119 0.000 0.883 54 G HN 0.834 nan 8.290 nan 0.000 0.570 55 T N -3.252 111.283 114.554 -0.031 0.000 2.909 55 T HA 0.571 4.921 4.350 -0.000 0.000 0.299 55 T C -0.325 174.379 174.700 0.005 0.000 1.073 55 T CA 0.016 62.114 62.100 -0.002 0.000 0.999 55 T CB 2.047 70.907 68.868 -0.013 0.000 1.098 55 T HN 1.763 nan 8.240 nan 0.000 0.477 56 Y N 4.305 124.571 120.300 -0.056 0.000 2.811 56 Y HA 0.270 4.820 4.550 -0.000 0.000 0.334 56 Y C -1.308 174.537 175.900 -0.093 0.000 1.247 56 Y CA -0.845 57.215 58.100 -0.067 0.000 1.526 56 Y CB 0.767 39.196 38.460 -0.053 0.000 1.284 56 Y HN 0.530 nan 8.280 nan 0.000 0.586 57 P HA 0.159 nan 4.420 nan 0.000 0.266 57 P C -0.496 176.493 177.300 -0.519 0.000 1.381 57 P CA 0.402 62.793 63.100 -1.182 0.000 0.940 57 P CB 0.376 31.214 31.700 -1.436 0.000 1.435 58 R N 1.136 121.433 120.500 -0.338 0.000 3.130 58 R HA 0.209 4.549 4.340 -0.000 0.000 0.348 58 R C 0.130 176.391 176.300 -0.066 0.000 1.241 58 R CA -0.283 55.680 56.100 -0.228 0.000 1.141 58 R CB -0.071 30.082 30.300 -0.244 0.000 1.453 58 R HN 0.384 nan 8.270 nan 0.000 0.590 59 N N -0.105 118.567 118.700 -0.046 0.000 2.478 59 N HA 0.350 5.090 4.740 -0.000 0.000 0.275 59 N C -0.687 174.842 175.510 0.031 0.000 1.221 59 N CA -0.717 52.361 53.050 0.047 0.000 0.979 59 N CB 0.930 39.438 38.487 0.035 0.000 1.202 59 N HN -0.032 nan 8.380 nan 0.000 0.564 60 D N -1.493 118.944 120.400 0.062 0.000 2.692 60 D HA 0.477 5.117 4.640 -0.000 0.000 0.303 60 D C -1.355 174.934 176.300 -0.018 0.000 1.278 60 D CA -0.652 53.353 54.000 0.009 0.000 0.852 60 D CB 0.914 41.702 40.800 -0.019 0.000 1.375 60 D HN 0.667 nan 8.370 nan 0.000 0.453 61 I N -0.397 120.125 120.570 -0.079 0.000 2.775 61 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 61 I C -1.919 174.001 176.117 -0.328 0.000 1.287 61 I CA -0.547 60.637 61.300 -0.194 0.000 1.029 61 I CB 1.768 39.648 38.000 -0.200 0.000 1.282 61 I HN 0.416 nan 8.210 nan 0.000 0.426 62 N N 5.102 123.560 118.700 -0.403 0.000 2.284 62 N HA 0.493 5.233 4.740 -0.000 0.000 0.289 62 N C -1.995 173.297 175.510 -0.364 0.000 1.179 62 N CA -0.432 52.410 53.050 -0.346 0.000 0.774 62 N CB 2.246 40.701 38.487 -0.053 0.000 1.548 62 N HN 0.393 nan 8.380 nan 0.000 0.473 63 Y N -0.229 120.168 120.300 0.161 0.000 2.524 63 Y HA 0.486 5.036 4.550 -0.000 0.000 0.344 63 Y C 0.384 176.210 175.900 -0.125 0.000 1.012 63 Y CA -0.951 57.202 58.100 0.089 0.000 1.068 63 Y CB 2.149 40.638 38.460 0.048 0.000 1.249 63 Y HN 0.191 nan 8.280 nan 0.000 0.468 64 R N 3.021 123.381 120.500 -0.233 0.000 2.407 64 R HA 0.426 4.765 4.340 -0.000 0.000 0.298 64 R C -3.216 172.969 176.300 -0.190 0.000 1.166 64 R CA -1.952 53.868 56.100 -0.466 0.000 1.006 64 R CB 1.085 30.610 30.300 -1.292 0.000 1.145 64 R HN 0.346 nan 8.270 nan 0.000 0.538 65 P HA 0.044 nan 4.420 nan 0.000 0.266 65 P C -1.097 176.309 177.300 0.177 0.000 1.215 65 P CA 0.383 63.542 63.100 0.099 0.000 0.763 65 P CB 0.985 32.756 31.700 0.118 0.000 0.806 66 T N 6.204 120.834 114.554 0.128 0.000 2.977 66 T HA 0.356 4.706 4.350 -0.000 0.000 0.346 66 T C -2.241 172.557 174.700 0.162 0.000 1.140 66 T CA -1.426 60.769 62.100 0.159 0.000 1.040 66 T CB 1.075 69.985 68.868 0.069 0.000 1.046 66 T HN 0.287 nan 8.240 nan 0.000 0.494 67 P HA 0.386 nan 4.420 nan 0.000 0.346 67 P C -0.072 177.300 177.300 0.121 0.000 1.306 67 P CA -0.657 62.551 63.100 0.180 0.000 0.778 67 P CB 0.882 32.702 31.700 0.200 0.000 1.710 68 C N 0.393 119.765 119.300 0.119 0.000 2.539 68 C HA 0.250 4.710 4.460 -0.000 0.000 0.392 68 C C 2.204 177.217 174.990 0.037 0.000 1.269 68 C CA -0.393 58.612 59.018 -0.023 0.000 2.250 68 C CB -1.125 26.477 27.740 -0.230 0.000 2.584 68 C HN 0.348 nan 8.230 nan 0.000 0.589 69 M N 2.050 121.553 119.600 -0.162 0.000 2.506 69 M HA 0.061 4.541 4.480 -0.000 0.000 0.260 69 M C 0.904 177.200 176.300 -0.006 0.000 1.104 69 M CA 0.832 56.032 55.300 -0.165 0.000 1.112 69 M CB -1.438 30.867 32.600 -0.492 0.000 1.401 69 M HN 0.920 nan 8.290 nan 0.000 0.473 70 H N -0.581 118.410 119.070 -0.133 0.000 2.557 70 H HA -0.142 4.413 4.556 -0.000 0.000 0.319 70 H C 0.401 175.676 175.328 -0.088 0.000 1.102 70 H CA 0.358 56.348 56.048 -0.097 0.000 1.126 70 H CB -2.288 27.430 29.762 -0.074 0.000 1.498 70 H HN 0.556 nan 8.280 nan 0.000 0.411 71 C N -1.334 117.943 119.300 -0.038 0.000 2.679 71 C HA 0.034 4.494 4.460 -0.000 0.000 0.417 71 C C 2.124 177.123 174.990 0.015 0.000 1.302 71 C CA -0.429 58.579 59.018 -0.016 0.000 1.973 71 C CB 0.764 28.497 27.740 -0.012 0.000 2.715 71 C HN 0.675 nan 8.230 nan 0.000 0.628 72 E N 0.710 120.930 120.200 0.034 0.000 2.204 72 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 72 E C 0.893 177.517 176.600 0.040 0.000 0.990 72 E CA 1.016 57.442 56.400 0.043 0.000 0.821 72 E CB -0.084 29.657 29.700 0.068 0.000 0.750 72 E HN 0.800 nan 8.360 nan 0.000 0.477 73 N N 0.360 119.086 118.700 0.042 0.000 2.914 73 N HA 0.248 4.988 4.740 -0.000 0.000 0.304 73 N C -1.154 174.378 175.510 0.037 0.000 1.727 73 N CA -0.425 52.650 53.050 0.041 0.000 0.986 73 N CB 0.529 39.044 38.487 0.047 0.000 1.297 73 N HN -0.038 nan 8.380 nan 0.000 0.490 74 A N 1.828 124.662 122.820 0.023 0.000 2.505 74 A HA 0.163 4.483 4.320 -0.000 0.000 0.271 74 A C -1.449 176.143 177.584 0.014 0.000 1.112 74 A CA -0.844 51.200 52.037 0.011 0.000 0.781 74 A CB 0.236 19.223 19.000 -0.021 0.000 1.059 74 A HN 0.446 nan 8.150 nan 0.000 0.508 75 P HA -0.150 nan 4.420 nan 0.000 0.216 75 P C 1.351 178.653 177.300 0.005 0.000 1.150 75 P CA 1.768 64.878 63.100 0.017 0.000 0.837 75 P CB -0.100 31.615 31.700 0.025 0.000 0.786 76 C N -3.522 115.775 119.300 -0.005 0.000 2.539 76 C HA 0.133 4.593 4.460 -0.000 0.000 0.268 76 C C 2.448 177.433 174.990 -0.008 0.000 1.395 76 C CA -0.283 58.727 59.018 -0.013 0.000 1.757 76 C CB -1.603 26.119 27.740 -0.031 0.000 1.851 76 C HN 0.053 nan 8.230 nan 0.000 0.545 77 V N 1.742 121.653 119.914 -0.005 0.000 2.535 77 V HA -0.003 4.116 4.120 -0.000 0.000 0.246 77 V C 2.971 179.077 176.094 0.019 0.000 1.045 77 V CA 2.013 64.320 62.300 0.011 0.000 1.058 77 V CB -1.004 30.827 31.823 0.013 0.000 0.689 77 V HN 0.592 nan 8.190 nan 0.000 0.461 78 A N 0.013 122.841 122.820 0.014 0.000 1.929 78 A HA -0.121 4.198 4.320 -0.000 0.000 0.216 78 A C 2.068 179.658 177.584 0.011 0.000 1.176 78 A CA 1.383 53.429 52.037 0.015 0.000 0.628 78 A CB -0.192 18.817 19.000 0.014 0.000 0.816 78 A HN 0.548 nan 8.150 nan 0.000 0.444 79 K N -0.700 119.704 120.400 0.007 0.000 2.373 79 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 79 K C 1.370 177.974 176.600 0.006 0.000 1.025 79 K CA 0.410 56.699 56.287 0.004 0.000 1.115 79 K CB 0.410 32.909 32.500 -0.002 0.000 0.858 79 K HN 0.354 nan 8.250 nan 0.000 0.525 80 G N 1.465 110.272 108.800 0.012 0.000 2.813 80 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.209 80 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.209 80 G C 0.602 175.517 174.900 0.025 0.000 1.150 80 G CA -0.235 44.876 45.100 0.018 0.000 0.785 80 G HN 0.355 nan 8.290 nan 0.000 0.535 81 N N -0.222 118.491 118.700 0.022 0.000 2.716 81 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 81 N C 1.450 176.976 175.510 0.027 0.000 1.033 81 N CA 1.550 54.612 53.050 0.021 0.000 0.727 81 N CB -1.306 37.191 38.487 0.016 0.000 0.950 81 N HN 1.033 nan 8.380 nan 0.000 0.541 82 G N -1.967 106.855 108.800 0.037 0.000 2.217 82 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 82 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 82 G C 1.027 175.966 174.900 0.065 0.000 0.990 82 G CA 1.083 46.210 45.100 0.045 0.000 0.627 82 G HN 1.138 nan 8.290 nan 0.000 0.522 83 A N -0.731 122.125 122.820 0.060 0.000 2.066 83 A HA 0.566 4.886 4.320 -0.000 0.000 0.218 83 A C 1.088 178.728 177.584 0.094 0.000 1.157 83 A CA 1.864 53.943 52.037 0.069 0.000 0.670 83 A CB 0.169 19.201 19.000 0.054 0.000 0.804 83 A HN 1.179 nan 8.150 nan 0.000 0.453 84 V N -0.284 119.685 119.914 0.092 0.000 2.709 84 V HA 0.555 4.675 4.120 -0.000 0.000 0.308 84 V C -0.741 175.435 176.094 0.136 0.000 1.062 84 V CA -0.834 61.506 62.300 0.067 0.000 0.901 84 V CB 1.395 33.206 31.823 -0.020 0.000 1.003 84 V HN 0.469 nan 8.190 nan 0.000 0.425 85 Y N 1.012 121.303 120.300 -0.015 0.000 2.634 85 Y HA 0.799 5.348 4.550 -0.000 0.000 0.340 85 Y C -0.586 175.317 175.900 0.005 0.000 1.058 85 Y CA -1.426 56.671 58.100 -0.005 0.000 1.081 85 Y CB 1.762 40.219 38.460 -0.005 0.000 1.295 85 Y HN 0.589 nan 8.280 nan 0.000 0.487 86 Q N 2.514 122.381 119.800 0.111 0.000 2.331 86 Q HA 0.488 4.828 4.340 -0.000 0.000 0.267 86 Q C -1.023 175.064 176.000 0.146 0.000 1.006 86 Q CA -0.874 54.952 55.803 0.039 0.000 0.818 86 Q CB 1.357 30.121 28.738 0.043 0.000 1.276 86 Q HN 0.877 nan 8.270 nan 0.000 0.450 87 R N 2.261 122.828 120.500 0.112 0.000 2.583 87 R HA 0.146 4.486 4.340 -0.000 0.000 0.268 87 R C 0.570 176.930 176.300 0.099 0.000 1.101 87 R CA -0.454 55.742 56.100 0.161 0.000 1.180 87 R CB 0.595 30.996 30.300 0.168 0.000 1.128 87 R HN 0.739 nan 8.270 nan 0.000 0.568 88 E N 1.019 121.271 120.200 0.087 0.000 2.204 88 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 88 E C 0.646 177.259 176.600 0.022 0.000 0.990 88 E CA 1.396 57.825 56.400 0.049 0.000 0.821 88 E CB 0.028 29.752 29.700 0.039 0.000 0.750 88 E HN 0.565 nan 8.360 nan 0.000 0.477 89 D N -1.069 119.354 120.400 0.039 0.000 2.349 89 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 89 D C 1.284 177.583 176.300 -0.002 0.000 1.029 89 D CA 0.766 54.761 54.000 -0.007 0.000 0.879 89 D CB 0.317 41.154 40.800 0.062 0.000 0.906 89 D HN 0.207 nan 8.370 nan 0.000 0.528 90 G N 0.296 109.103 108.800 0.013 0.000 2.258 90 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.233 90 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.233 90 G C 0.257 175.183 174.900 0.044 0.000 1.006 90 G CA -0.031 45.061 45.100 -0.013 0.000 0.620 90 G HN 0.418 nan 8.290 nan 0.000 0.511 91 I N 2.065 122.684 120.570 0.082 0.000 2.662 91 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 91 I C 0.687 176.875 176.117 0.119 0.000 1.161 91 I CA -0.036 61.339 61.300 0.125 0.000 1.415 91 I CB 1.030 39.074 38.000 0.072 0.000 1.385 91 I HN -0.067 nan 8.210 nan 0.000 0.552 92 V N 8.419 128.476 119.914 0.237 0.000 2.383 92 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 92 V C 0.179 176.129 176.094 -0.241 0.000 1.036 92 V CA -0.364 61.870 62.300 -0.109 0.000 0.889 92 V CB 1.127 32.838 31.823 -0.187 0.000 0.985 92 V HN 0.468 nan 8.190 nan 0.000 0.459 93 L N 5.532 126.458 121.223 -0.495 0.000 2.370 93 L HA 0.621 4.961 4.340 -0.000 0.000 0.266 93 L C -0.459 176.147 176.870 -0.439 0.000 1.002 93 L CA -0.672 53.880 54.840 -0.479 0.000 0.818 93 L CB 2.510 44.267 42.059 -0.503 0.000 1.325 93 L HN 0.436 nan 8.230 nan 0.000 0.418 94 I N 1.467 121.911 120.570 -0.210 0.000 2.428 94 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 94 I C 0.137 176.279 176.117 0.042 0.000 1.019 94 I CA -0.142 61.110 61.300 -0.081 0.000 1.351 94 I CB 1.093 39.036 38.000 -0.094 0.000 1.412 94 I HN 0.563 nan 8.210 nan 0.000 0.513 95 D N 8.499 128.981 120.400 0.137 0.000 2.352 95 D HA 0.140 4.780 4.640 -0.000 0.000 0.245 95 D C -1.749 174.593 176.300 0.070 0.000 1.224 95 D CA -1.774 52.321 54.000 0.160 0.000 0.879 95 D CB 1.613 42.497 40.800 0.140 0.000 1.057 95 D HN 0.206 nan 8.370 nan 0.000 0.491 96 P HA -0.166 nan 4.420 nan 0.000 0.218 96 P C 0.740 178.053 177.300 0.022 0.000 1.146 96 P CA 1.128 64.246 63.100 0.030 0.000 0.820 96 P CB 0.492 32.217 31.700 0.041 0.000 0.778 97 E N -0.743 119.471 120.200 0.024 0.000 2.110 97 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 97 E C 1.712 178.328 176.600 0.027 0.000 0.950 97 E CA 0.746 57.157 56.400 0.019 0.000 0.840 97 E CB -0.579 29.127 29.700 0.009 0.000 0.809 97 E HN 0.287 nan 8.360 nan 0.000 0.465 98 K N 1.233 121.650 120.400 0.029 0.000 2.360 98 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 98 K C 1.809 178.439 176.600 0.050 0.000 1.046 98 K CA 0.991 57.298 56.287 0.034 0.000 0.945 98 K CB 0.018 32.535 32.500 0.029 0.000 0.750 98 K HN 0.020 nan 8.250 nan 0.000 0.464 99 A N 1.386 124.240 122.820 0.057 0.000 2.195 99 A HA 0.018 4.338 4.320 -0.000 0.000 0.210 99 A C 0.221 177.871 177.584 0.110 0.000 1.165 99 A CA 0.030 52.114 52.037 0.078 0.000 0.806 99 A CB 0.027 19.067 19.000 0.066 0.000 0.847 99 A HN 0.091 nan 8.150 nan 0.000 0.482 100 K N -0.098 120.351 120.400 0.082 0.000 2.491 100 K HA 0.249 4.569 4.320 -0.000 0.000 0.279 100 K C 1.129 177.833 176.600 0.174 0.000 1.026 100 K CA 0.784 57.130 56.287 0.098 0.000 1.070 100 K CB -0.026 32.507 32.500 0.054 0.000 0.887 100 K HN 0.629 nan 8.250 nan 0.000 0.481 101 G N 2.861 111.855 108.800 0.323 0.000 2.179 101 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 101 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 101 G C -0.204 174.856 174.900 0.267 0.000 0.977 101 G CA 0.007 45.319 45.100 0.353 0.000 0.641 101 G HN 0.577 nan 8.290 nan 0.000 0.533 102 K N 0.704 121.288 120.400 0.307 0.000 2.291 102 K HA 0.360 4.680 4.320 -0.000 0.000 0.242 102 K C 1.202 177.854 176.600 0.085 0.000 1.098 102 K CA -0.489 55.880 56.287 0.137 0.000 1.036 102 K CB 0.784 33.354 32.500 0.117 0.000 1.655 102 K HN 0.183 nan 8.250 nan 0.000 0.432 103 K N 1.226 121.426 120.400 -0.333 0.000 2.211 103 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 103 K C 0.827 177.299 176.600 -0.214 0.000 1.050 103 K CA 1.240 57.175 56.287 -0.586 0.000 0.945 103 K CB 0.248 32.166 32.500 -0.971 0.000 0.732 103 K HN 0.371 nan 8.250 nan 0.000 0.451 104 E N 1.148 121.263 120.200 -0.141 0.000 2.265 104 E HA -0.150 4.199 4.350 -0.000 0.000 0.196 104 E C 1.645 178.221 176.600 -0.041 0.000 0.996 104 E CA 0.657 57.007 56.400 -0.084 0.000 0.832 104 E CB -0.300 29.362 29.700 -0.063 0.000 0.756 104 E HN 0.231 nan 8.360 nan 0.000 0.491 105 L N 0.290 121.510 121.223 -0.003 0.000 2.079 105 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 105 L C 2.192 179.057 176.870 -0.009 0.000 1.081 105 L CA 1.035 55.882 54.840 0.011 0.000 0.752 105 L CB -0.475 41.614 42.059 0.050 0.000 0.896 105 L HN 0.239 nan 8.230 nan 0.000 0.433 106 L N -0.468 120.751 121.223 -0.006 0.000 2.129 106 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 106 L C 1.992 178.827 176.870 -0.058 0.000 1.087 106 L CA 1.189 56.005 54.840 -0.039 0.000 0.757 106 L CB -0.716 41.320 42.059 -0.039 0.000 0.896 106 L HN 0.365 nan 8.230 nan 0.000 0.434 107 D N -0.669 119.699 120.400 -0.053 0.000 2.312 107 D HA -0.102 4.537 4.640 -0.000 0.000 0.211 107 D C 2.042 178.317 176.300 -0.042 0.000 0.964 107 D CA 1.623 55.592 54.000 -0.052 0.000 0.877 107 D CB -0.015 40.753 40.800 -0.053 0.000 0.924 107 D HN 0.431 nan 8.370 nan 0.000 0.515 108 T N -2.184 112.350 114.554 -0.033 0.000 3.160 108 T HA 0.028 4.378 4.350 -0.000 0.000 0.257 108 T C 0.851 175.540 174.700 -0.018 0.000 1.147 108 T CA -0.316 61.770 62.100 -0.024 0.000 1.064 108 T CB -0.557 68.301 68.868 -0.017 0.000 0.949 108 T HN -0.042 nan 8.240 nan 0.000 0.526 109 C N 2.759 122.044 119.300 -0.025 0.000 2.264 109 C HA 0.550 5.009 4.460 -0.000 0.000 0.324 109 C C -1.111 173.870 174.990 -0.014 0.000 1.267 109 C CA -1.605 57.412 59.018 -0.001 0.000 1.618 109 C CB 1.126 28.858 27.740 -0.014 0.000 2.278 109 C HN 0.368 nan 8.230 nan 0.000 0.499 110 P HA -0.001 nan 4.420 nan 0.000 0.222 110 P C 0.337 177.486 177.300 -0.251 0.000 1.153 110 P CA 1.203 64.199 63.100 -0.174 0.000 0.798 110 P CB 0.086 31.618 31.700 -0.281 0.000 0.796 111 Y N -1.282 118.995 120.300 -0.037 0.000 2.510 111 Y HA 0.332 4.881 4.550 -0.000 0.000 0.273 111 Y C 1.749 177.618 175.900 -0.051 0.000 1.119 111 Y CA 0.474 58.556 58.100 -0.030 0.000 1.286 111 Y CB -0.707 37.743 38.460 -0.016 0.000 1.061 111 Y HN -0.092 nan 8.280 nan 0.000 0.542 112 G N 0.950 109.780 108.800 0.050 0.000 2.272 112 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 112 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 112 G C 0.733 175.557 174.900 -0.126 0.000 1.067 112 G CA 0.573 45.632 45.100 -0.068 0.000 0.902 112 G HN 0.568 nan 8.290 nan 0.000 0.500 113 V N -2.544 117.330 119.914 -0.066 0.000 3.608 113 V HA 0.542 4.662 4.120 -0.000 0.000 0.269 113 V C 1.363 177.397 176.094 -0.099 0.000 1.245 113 V CA 1.336 63.616 62.300 -0.034 0.000 1.138 113 V CB -0.471 31.358 31.823 0.011 0.000 0.841 113 V HN 0.756 nan 8.190 nan 0.000 0.451 114 M N 0.037 119.495 119.600 -0.237 0.000 2.423 114 M HA 0.722 5.202 4.480 -0.000 0.000 0.335 114 M C -1.254 174.814 176.300 -0.388 0.000 1.177 114 M CA -0.649 54.530 55.300 -0.201 0.000 1.038 114 M CB 1.436 33.949 32.600 -0.145 0.000 1.641 114 M HN 0.014 nan 8.290 nan 0.000 0.455 115 Y N 0.194 120.406 120.300 -0.147 0.000 2.562 115 Y HA 0.454 5.003 4.550 -0.000 0.000 0.343 115 Y C -1.057 174.806 175.900 -0.061 0.000 1.025 115 Y CA -0.907 57.043 58.100 -0.250 0.000 1.082 115 Y CB 1.534 39.467 38.460 -0.879 0.000 1.264 115 Y HN 0.740 nan 8.280 nan 0.000 0.478 116 W N 4.636 125.951 121.300 0.026 0.000 2.332 116 W HA 0.240 4.900 4.660 -0.000 0.000 0.306 116 W C -0.733 176.003 176.519 0.361 0.000 1.149 116 W CA -0.541 56.893 57.345 0.147 0.000 1.271 116 W CB 1.001 30.521 29.460 0.099 0.000 1.243 116 W HN 0.539 nan 8.180 nan 0.000 0.459 117 N N 5.023 123.560 118.700 -0.271 0.000 2.415 117 N HA -0.053 4.687 4.740 -0.000 0.000 0.246 117 N C 1.053 176.251 175.510 -0.520 0.000 1.078 117 N CA 0.374 53.330 53.050 -0.157 0.000 0.942 117 N CB 0.897 39.335 38.487 -0.082 0.000 1.140 117 N HN 0.470 nan 8.380 nan 0.000 0.501 118 E N 2.587 122.671 120.200 -0.195 0.000 2.058 118 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 118 E C 0.909 177.468 176.600 -0.067 0.000 0.997 118 E CA 1.180 57.557 56.400 -0.037 0.000 0.801 118 E CB 0.081 29.846 29.700 0.109 0.000 0.746 118 E HN 0.756 nan 8.360 nan 0.000 0.450 119 E N 0.209 120.361 120.200 -0.081 0.000 2.338 119 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 119 E C 0.951 177.500 176.600 -0.084 0.000 1.007 119 E CA 0.639 57.001 56.400 -0.064 0.000 0.849 119 E CB 0.331 29.994 29.700 -0.062 0.000 0.774 119 E HN 0.082 nan 8.360 nan 0.000 0.506 120 E N 0.055 120.167 120.200 -0.148 0.000 2.562 120 E HA 0.070 4.420 4.350 -0.000 0.000 0.214 120 E C -0.358 176.113 176.600 -0.216 0.000 0.979 120 E CA -0.164 56.149 56.400 -0.144 0.000 1.002 120 E CB 0.236 29.863 29.700 -0.123 0.000 1.048 120 E HN 0.227 nan 8.360 nan 0.000 0.488 121 N N 1.084 119.581 118.700 -0.339 0.000 2.678 121 N HA -0.187 4.553 4.740 -0.000 0.000 0.268 121 N C -1.015 174.142 175.510 -0.589 0.000 1.010 121 N CA 0.719 53.514 53.050 -0.424 0.000 0.784 121 N CB -0.497 38.025 38.487 0.058 0.000 0.905 121 N HN 0.004 nan 8.380 nan 0.000 0.552 122 V N -0.293 118.977 119.914 -1.072 0.000 3.098 122 V HA 0.654 4.774 4.120 -0.000 0.000 0.294 122 V C -0.979 174.820 176.094 -0.491 0.000 1.351 122 V CA -0.295 61.688 62.300 -0.529 0.000 0.999 122 V CB 2.013 33.723 31.823 -0.188 0.000 1.104 122 V HN 0.310 nan 8.190 nan 0.000 0.438 123 A N 4.744 127.560 122.820 -0.006 0.000 2.425 123 A HA 0.759 5.079 4.320 -0.000 0.000 0.249 123 A C -0.216 177.348 177.584 -0.033 0.000 1.084 123 A CA -0.059 52.045 52.037 0.111 0.000 0.781 123 A CB 0.431 19.545 19.000 0.189 0.000 1.019 123 A HN 0.875 nan 8.150 nan 0.000 0.490 124 Q N 0.283 120.058 119.800 -0.043 0.000 2.451 124 Q HA 0.658 4.997 4.340 -0.000 0.000 0.281 124 Q C -1.059 174.676 176.000 -0.443 0.000 1.099 124 Q CA -0.971 54.710 55.803 -0.202 0.000 0.806 124 Q CB 2.684 31.442 28.738 0.035 0.000 1.419 124 Q HN 0.873 nan 8.270 nan 0.000 0.427 125 K N -1.848 117.937 120.400 -1.025 0.000 2.886 125 K HA 0.287 4.607 4.320 -0.000 0.000 0.291 125 K C -1.312 174.586 176.600 -1.170 0.000 1.057 125 K CA -0.788 54.831 56.287 -1.114 0.000 0.797 125 K CB -0.141 32.101 32.500 -0.429 0.000 1.490 125 K HN 0.604 nan 8.250 nan 0.000 0.365 126 C N 1.764 120.759 119.300 -0.508 0.000 2.378 126 C HA 0.186 4.646 4.460 -0.000 0.000 0.395 126 C C 1.547 176.461 174.990 -0.127 0.000 1.476 126 C CA 1.294 60.230 59.018 -0.137 0.000 1.541 126 C CB -0.898 26.888 27.740 0.076 0.000 2.524 126 C HN 0.788 nan 8.230 nan 0.000 0.595 127 T N 2.083 116.638 114.554 0.002 0.000 3.043 127 T HA 0.142 4.492 4.350 -0.000 0.000 0.272 127 T C 0.865 175.628 174.700 0.104 0.000 0.990 127 T CA 0.398 62.541 62.100 0.070 0.000 0.897 127 T CB -0.259 68.634 68.868 0.043 0.000 1.111 127 T HN 1.012 nan 8.240 nan 0.000 0.529 128 M N 1.400 121.036 119.600 0.060 0.000 2.537 128 M HA -0.230 4.249 4.480 -0.000 0.000 0.205 128 M C 0.001 176.181 176.300 -0.200 0.000 0.450 128 M CA 0.381 55.603 55.300 -0.130 0.000 0.553 128 M CB -2.235 30.154 32.600 -0.352 0.000 2.046 128 M HN 0.659 nan 8.290 nan 0.000 0.797 129 C N -0.663 118.581 119.300 -0.094 0.000 3.267 129 C HA -0.167 4.292 4.460 -0.000 0.000 0.260 129 C C 2.033 176.745 174.990 -0.462 0.000 1.396 129 C CA 0.525 59.389 59.018 -0.256 0.000 2.176 129 C CB -3.090 24.333 27.740 -0.529 0.000 1.417 129 C HN 0.914 nan 8.230 nan 0.000 0.517 130 A N 1.217 123.909 122.820 -0.213 0.000 1.978 130 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 130 A C 2.110 179.459 177.584 -0.392 0.000 1.170 130 A CA 1.957 53.900 52.037 -0.156 0.000 0.636 130 A CB -0.597 18.512 19.000 0.182 0.000 0.810 130 A HN 1.031 nan 8.150 nan 0.000 0.448 131 H N -0.554 117.935 119.070 -0.968 0.000 2.421 131 H HA -0.011 4.545 4.556 -0.000 0.000 0.298 131 H C 1.775 176.671 175.328 -0.720 0.000 1.087 131 H CA 1.508 56.792 56.048 -1.273 0.000 1.330 131 H CB -0.756 28.079 29.762 -1.545 0.000 1.388 131 H HN 0.466 nan 8.280 nan 0.000 0.526 132 L N 0.290 120.693 121.223 -1.366 0.000 2.095 132 L HA -0.026 4.314 4.340 -0.000 0.000 0.204 132 L C 2.891 179.493 176.870 -0.446 0.000 1.080 132 L CA 0.436 54.643 54.840 -1.055 0.000 0.759 132 L CB -0.240 40.931 42.059 -1.480 0.000 0.914 132 L HN 0.143 nan 8.230 nan 0.000 0.439 133 L N -0.367 120.632 121.223 -0.374 0.000 2.141 133 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 133 L C 1.489 178.359 176.870 0.001 0.000 1.094 133 L CA 0.861 55.625 54.840 -0.127 0.000 0.763 133 L CB -0.451 41.474 42.059 -0.223 0.000 0.908 133 L HN 0.284 nan 8.230 nan 0.000 0.437 134 D N -0.746 119.635 120.400 -0.032 0.000 2.349 134 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 134 D C 0.303 176.634 176.300 0.051 0.000 1.029 134 D CA 0.602 54.644 54.000 0.070 0.000 0.879 134 D CB 0.120 41.017 40.800 0.163 0.000 0.906 134 D HN 0.186 nan 8.370 nan 0.000 0.528 135 D N 0.962 121.363 120.400 0.001 0.000 2.440 135 D HA 0.044 4.684 4.640 -0.000 0.000 0.239 135 D C 0.902 177.241 176.300 0.066 0.000 1.084 135 D CA -0.301 53.714 54.000 0.026 0.000 0.843 135 D CB 1.428 42.216 40.800 -0.020 0.000 1.097 135 D HN -0.267 nan 8.370 nan 0.000 0.531 136 E N 1.494 121.732 120.200 0.064 0.000 2.265 136 E HA -0.085 4.264 4.350 -0.000 0.000 0.196 136 E C 1.526 178.156 176.600 0.050 0.000 0.996 136 E CA 0.513 56.946 56.400 0.055 0.000 0.832 136 E CB 0.261 29.986 29.700 0.042 0.000 0.756 136 E HN 0.396 nan 8.360 nan 0.000 0.491 137 S N 0.186 115.925 115.700 0.065 0.000 2.400 137 S HA -0.144 4.326 4.470 -0.000 0.000 0.232 137 S C 0.704 175.361 174.600 0.095 0.000 1.025 137 S CA 0.281 58.521 58.200 0.066 0.000 0.993 137 S CB -0.267 62.979 63.200 0.077 0.000 0.808 137 S HN 0.476 nan 8.310 nan 0.000 0.478 138 W N 3.137 124.369 121.300 -0.112 0.000 2.429 138 W HA 0.321 4.981 4.660 -0.000 0.000 0.431 138 W C 1.170 177.600 176.519 -0.148 0.000 1.038 138 W CA -0.533 56.712 57.345 -0.166 0.000 1.635 138 W CB -0.167 29.149 29.460 -0.241 0.000 1.721 138 W HN 0.274 nan 8.180 nan 0.000 0.366 139 A N 6.701 129.262 122.820 -0.432 0.000 1.903 139 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 139 A C -0.285 176.950 177.584 -0.582 0.000 1.191 139 A CA 1.739 53.524 52.037 -0.420 0.000 0.638 139 A CB -1.814 16.986 19.000 -0.333 0.000 0.823 139 A HN 0.479 nan 8.150 nan 0.000 0.451 140 P HA -0.166 nan 4.420 nan 0.000 0.217 140 P C 0.091 177.106 177.300 -0.475 0.000 1.151 140 P CA 1.508 64.081 63.100 -0.878 0.000 0.849 140 P CB -0.170 30.609 31.700 -1.536 0.000 0.787 141 K N -1.680 118.445 120.400 -0.457 0.000 3.071 141 K HA -0.186 4.134 4.320 -0.000 0.000 0.265 141 K C 0.261 176.904 176.600 0.072 0.000 1.060 141 K CA 0.673 56.952 56.287 -0.014 0.000 0.767 141 K CB -2.009 30.513 32.500 0.036 0.000 1.241 141 K HN 0.413 nan 8.250 nan 0.000 0.486 142 M N -3.768 115.831 119.600 -0.002 0.000 2.644 142 M HA 0.566 5.046 4.480 -0.000 0.000 0.273 142 M C -3.064 173.038 176.300 -0.330 0.000 1.253 142 M CA -2.469 52.621 55.300 -0.350 0.000 0.852 142 M CB 2.215 34.694 32.600 -0.201 0.000 1.708 142 M HN -0.354 nan 8.290 nan 0.000 0.471 143 P HA 0.201 nan 4.420 nan 0.000 0.271 143 P C 0.056 177.192 177.300 -0.273 0.000 1.233 143 P CA -0.360 62.440 63.100 -0.500 0.000 0.789 143 P CB 0.502 31.859 31.700 -0.572 0.000 0.951 144 R N 0.865 121.223 120.500 -0.237 0.000 2.081 144 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 144 R C 1.997 178.222 176.300 -0.125 0.000 1.131 144 R CA 1.636 57.661 56.100 -0.124 0.000 0.960 144 R CB -1.909 28.290 30.300 -0.168 0.000 0.856 144 R HN 0.597 nan 8.270 nan 0.000 0.436 145 C N 0.307 119.471 119.300 -0.226 0.000 2.413 145 C HA -0.004 4.456 4.460 -0.000 0.000 0.278 145 C C 2.846 177.507 174.990 -0.548 0.000 1.224 145 C CA 0.433 59.253 59.018 -0.329 0.000 1.732 145 C CB -1.485 25.993 27.740 -0.436 0.000 2.050 145 C HN 0.482 nan 8.230 nan 0.000 0.463 146 A N 0.024 122.354 122.820 -0.816 0.000 1.948 146 A HA -0.290 4.029 4.320 -0.000 0.000 0.220 146 A C 2.240 179.718 177.584 -0.177 0.000 1.177 146 A CA 2.187 53.850 52.037 -0.624 0.000 0.636 146 A CB -1.234 17.525 19.000 -0.401 0.000 0.815 146 A HN 0.873 nan 8.150 nan 0.000 0.449 147 H N -1.198 117.751 119.070 -0.202 0.000 2.482 147 H HA 0.005 4.560 4.556 -0.000 0.000 0.286 147 H C 1.429 176.707 175.328 -0.084 0.000 1.017 147 H CA 1.194 57.184 56.048 -0.098 0.000 1.322 147 H CB 0.137 29.902 29.762 0.005 0.000 1.426 147 H HN 0.448 nan 8.280 nan 0.000 0.546 148 N N 0.044 118.671 118.700 -0.123 0.000 2.446 148 N HA -0.037 4.703 4.740 -0.000 0.000 0.179 148 N C 0.310 175.742 175.510 -0.130 0.000 1.054 148 N CA 0.042 53.009 53.050 -0.138 0.000 0.905 148 N CB -0.145 38.305 38.487 -0.061 0.000 0.973 148 N HN 0.144 nan 8.380 nan 0.000 0.448 149 C N -0.120 119.127 119.300 -0.088 0.000 2.597 149 C HA 0.243 4.703 4.460 -0.000 0.000 0.412 149 C C 1.842 176.714 174.990 -0.197 0.000 1.348 149 C CA 0.231 59.223 59.018 -0.043 0.000 1.769 149 C CB -0.158 27.629 27.740 0.079 0.000 2.641 149 C HN 0.570 nan 8.230 nan 0.000 0.612 150 G N 1.546 110.244 108.800 -0.170 0.000 3.274 150 G HA2 0.120 4.080 3.960 -0.000 0.000 0.250 150 G HA3 0.120 4.080 3.960 -0.000 0.000 0.250 150 G C 0.909 175.688 174.900 -0.201 0.000 1.024 150 G CA 0.101 45.059 45.100 -0.236 0.000 0.840 150 G HN 0.682 nan 8.290 nan 0.000 0.522 151 S N 0.546 116.181 115.700 -0.109 0.000 2.578 151 S HA 0.247 4.717 4.470 -0.000 0.000 0.231 151 S C 0.364 175.140 174.600 0.293 0.000 0.994 151 S CA -0.668 57.609 58.200 0.128 0.000 0.956 151 S CB -0.137 63.129 63.200 0.109 0.000 0.870 151 S HN 0.362 nan 8.310 nan 0.000 0.494 152 F N 0.051 120.040 119.950 0.066 0.000 3.067 152 F HA -0.226 4.301 4.527 -0.000 0.000 0.279 152 F C 1.109 176.942 175.800 0.055 0.000 0.945 152 F CA -0.138 57.904 58.000 0.070 0.000 0.948 152 F CB -2.417 36.613 39.000 0.050 0.000 0.898 152 F HN 0.082 nan 8.300 nan 0.000 0.746 153 V N -2.098 117.889 119.914 0.122 0.000 2.535 153 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 153 V C 1.047 177.070 176.094 -0.119 0.000 1.045 153 V CA 1.226 63.499 62.300 -0.045 0.000 1.058 153 V CB -0.251 31.431 31.823 -0.235 0.000 0.689 153 V HN 0.308 nan 8.190 nan 0.000 0.461 154 Y N 0.251 120.603 120.300 0.087 0.000 2.310 154 Y HA 0.522 5.072 4.550 -0.000 0.000 0.326 154 Y C 0.432 176.407 175.900 0.126 0.000 1.151 154 Y CA -0.556 57.603 58.100 0.098 0.000 1.195 154 Y CB 0.798 39.309 38.460 0.085 0.000 1.210 154 Y HN 0.079 nan 8.280 nan 0.000 0.483 155 E N 3.282 123.665 120.200 0.304 0.000 2.518 155 E HA 0.230 4.580 4.350 -0.000 0.000 0.240 155 E C -1.900 174.871 176.600 0.284 0.000 0.996 155 E CA -0.499 56.043 56.400 0.236 0.000 0.768 155 E CB 0.522 30.308 29.700 0.143 0.000 1.329 155 E HN 0.509 nan 8.360 nan 0.000 0.408 156 F N 5.726 125.765 119.950 0.147 0.000 2.408 156 F HA 0.506 5.033 4.527 -0.000 0.000 0.344 156 F C -1.250 174.638 175.800 0.147 0.000 1.112 156 F CA -0.552 57.531 58.000 0.139 0.000 1.096 156 F CB 0.468 39.523 39.000 0.092 0.000 1.129 156 F HN 0.353 nan 8.300 nan 0.000 0.486 157 L N 2.862 123.839 121.223 -0.411 0.000 2.568 157 L HA 0.619 4.959 4.340 -0.000 0.000 0.257 157 L C -1.589 175.139 176.870 -0.238 0.000 1.024 157 L CA -1.324 53.385 54.840 -0.219 0.000 0.854 157 L CB 1.830 43.856 42.059 -0.054 0.000 1.460 157 L HN 0.502 nan 8.230 nan 0.000 0.409 158 K N 0.182 120.511 120.400 -0.119 0.000 2.604 158 K HA 0.744 5.063 4.320 -0.000 0.000 0.247 158 K C -1.224 175.328 176.600 -0.080 0.000 0.956 158 K CA -0.081 56.101 56.287 -0.174 0.000 0.896 158 K CB 1.582 33.863 32.500 -0.364 0.000 1.131 158 K HN 0.994 nan 8.250 nan 0.000 0.440 159 T N 0.473 115.039 114.554 0.020 0.000 2.645 159 T HA 0.370 4.720 4.350 -0.000 0.000 0.300 159 T C -0.840 173.899 174.700 0.065 0.000 1.210 159 T CA -0.377 61.725 62.100 0.004 0.000 1.034 159 T CB 1.049 69.892 68.868 -0.040 0.000 1.537 159 T HN 0.615 nan 8.240 nan 0.000 0.492 160 T N 0.625 115.185 114.554 0.011 0.000 2.882 160 T HA 0.439 4.789 4.350 -0.000 0.000 0.287 160 T C -1.943 172.765 174.700 0.014 0.000 1.014 160 T CA -1.182 60.934 62.100 0.028 0.000 1.049 160 T CB 0.710 69.575 68.868 -0.005 0.000 1.001 160 T HN 0.313 nan 8.240 nan 0.000 0.525 161 P HA -0.054 nan 4.420 nan 0.000 0.218 161 P C 1.179 178.438 177.300 -0.068 0.000 1.148 161 P CA 0.896 64.018 63.100 0.037 0.000 0.822 161 P CB 0.092 31.851 31.700 0.098 0.000 0.784 162 E N -0.142 120.029 120.200 -0.048 0.000 2.031 162 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 162 E C 2.186 178.724 176.600 -0.103 0.000 0.994 162 E CA 1.621 57.985 56.400 -0.060 0.000 0.800 162 E CB -1.413 28.265 29.700 -0.037 0.000 0.752 162 E HN 0.103 nan 8.360 nan 0.000 0.447 163 A N 0.426 123.178 122.820 -0.113 0.000 1.940 163 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 163 A C 2.184 179.636 177.584 -0.220 0.000 1.176 163 A CA 2.052 54.008 52.037 -0.136 0.000 0.631 163 A CB -0.508 18.423 19.000 -0.115 0.000 0.814 163 A HN 0.264 nan 8.150 nan 0.000 0.446 164 M N -0.009 119.386 119.600 -0.341 0.000 2.123 164 M HA 0.076 4.556 4.480 -0.000 0.000 0.263 164 M C 2.199 178.256 176.300 -0.404 0.000 1.069 164 M CA 1.678 56.657 55.300 -0.536 0.000 1.133 164 M CB -0.700 31.275 32.600 -1.041 0.000 1.356 164 M HN 0.356 nan 8.290 nan 0.000 0.415 165 A N -0.067 122.592 122.820 -0.269 0.000 1.908 165 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 165 A C 2.286 179.783 177.584 -0.145 0.000 1.181 165 A CA 2.239 54.175 52.037 -0.168 0.000 0.627 165 A CB -0.899 18.050 19.000 -0.084 0.000 0.818 165 A HN 0.620 nan 8.150 nan 0.000 0.445 166 K N -0.237 120.083 120.400 -0.134 0.000 2.057 166 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 166 K C 2.188 178.719 176.600 -0.115 0.000 1.050 166 K CA 1.668 57.895 56.287 -0.100 0.000 0.935 166 K CB -0.203 32.247 32.500 -0.083 0.000 0.715 166 K HN 0.437 nan 8.250 nan 0.000 0.439 167 K N 0.490 120.793 120.400 -0.160 0.000 2.097 167 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 167 K C 1.830 178.329 176.600 -0.169 0.000 1.049 167 K CA 1.296 57.488 56.287 -0.159 0.000 0.933 167 K CB 0.058 32.437 32.500 -0.202 0.000 0.717 167 K HN 0.009 nan 8.250 nan 0.000 0.442 168 V N 1.494 121.264 119.914 -0.239 0.000 2.407 168 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 168 V C 2.346 178.390 176.094 -0.084 0.000 1.055 168 V CA 2.188 64.356 62.300 -0.219 0.000 1.049 168 V CB -0.432 31.222 31.823 -0.282 0.000 0.662 168 V HN 0.485 nan 8.190 nan 0.000 0.455 169 E N 0.130 120.289 120.200 -0.068 0.000 2.051 169 E HA -0.202 4.148 4.350 -0.000 0.000 0.189 169 E C 2.168 178.757 176.600 -0.018 0.000 0.979 169 E CA 1.169 57.553 56.400 -0.027 0.000 0.803 169 E CB -0.031 29.654 29.700 -0.025 0.000 0.761 169 E HN 0.717 nan 8.360 nan 0.000 0.451 170 E N 0.375 120.556 120.200 -0.031 0.000 2.110 170 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 170 E C 1.497 178.093 176.600 -0.006 0.000 0.988 170 E CA 1.058 57.447 56.400 -0.019 0.000 0.804 170 E CB 0.025 29.708 29.700 -0.028 0.000 0.745 170 E HN 0.344 nan 8.360 nan 0.000 0.458 171 E N -0.303 119.890 120.200 -0.012 0.000 2.463 171 E HA 0.110 4.460 4.350 -0.000 0.000 0.193 171 E C 0.461 177.084 176.600 0.039 0.000 1.041 171 E CA 0.093 56.500 56.400 0.011 0.000 0.879 171 E CB 0.787 30.486 29.700 -0.002 0.000 0.997 171 E HN 0.292 nan 8.360 nan 0.000 0.478 172 G N 2.368 111.190 108.800 0.036 0.000 2.356 172 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.296 172 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.296 172 G C 0.190 175.152 174.900 0.103 0.000 1.022 172 G CA 0.143 45.284 45.100 0.068 0.000 0.961 172 G HN 0.193 nan 8.290 nan 0.000 0.510 173 L N -0.778 120.495 121.223 0.082 0.000 2.461 173 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 173 L C 0.842 177.860 176.870 0.247 0.000 1.197 173 L CA 0.235 55.165 54.840 0.150 0.000 0.836 173 L CB 0.529 42.623 42.059 0.059 0.000 1.105 173 L HN 0.360 nan 8.230 nan 0.000 0.477 174 E N 0.796 121.182 120.200 0.310 0.000 2.392 174 E HA 0.620 4.970 4.350 -0.000 0.000 0.269 174 E C -1.281 175.505 176.600 0.310 0.000 0.924 174 E CA -0.831 55.745 56.400 0.293 0.000 0.784 174 E CB 2.828 32.668 29.700 0.232 0.000 1.292 174 E HN 0.386 nan 8.360 nan 0.000 0.447 175 V N -1.597 118.448 119.914 0.218 0.000 2.919 175 V HA 0.589 4.709 4.120 -0.000 0.000 0.316 175 V C -0.138 176.075 176.094 0.199 0.000 1.077 175 V CA -1.023 61.376 62.300 0.165 0.000 0.977 175 V CB 1.244 33.071 31.823 0.006 0.000 1.039 175 V HN 0.592 nan 8.190 nan 0.000 0.441 176 I N 1.941 122.650 120.570 0.232 0.000 2.529 176 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 176 I C 0.649 176.938 176.117 0.287 0.000 1.082 176 I CA -0.353 61.083 61.300 0.227 0.000 1.406 176 I CB 0.748 38.907 38.000 0.264 0.000 1.405 176 I HN 0.827 nan 8.210 nan 0.000 0.548 177 K N 4.164 124.659 120.400 0.158 0.000 3.689 177 K HA -0.178 4.142 4.320 -0.000 0.000 0.276 177 K C -2.160 174.499 176.600 0.098 0.000 0.932 177 K CA -0.253 56.077 56.287 0.072 0.000 0.758 177 K CB -0.965 31.484 32.500 -0.086 0.000 1.500 177 K HN 0.476 nan 8.250 nan 0.000 0.448 178 P HA -0.236 nan 4.420 nan 0.000 0.217 178 P C 1.161 178.502 177.300 0.067 0.000 1.150 178 P CA 1.230 64.387 63.100 0.095 0.000 0.832 178 P CB 0.098 31.855 31.700 0.094 0.000 0.787 179 E N 0.309 120.536 120.200 0.045 0.000 2.510 179 E HA -0.132 4.218 4.350 -0.000 0.000 0.202 179 E C 1.341 177.949 176.600 0.014 0.000 1.072 179 E CA 0.827 57.243 56.400 0.027 0.000 0.883 179 E CB -1.181 28.528 29.700 0.016 0.000 0.818 179 E HN 0.337 nan 8.360 nan 0.000 0.548 180 L N -0.350 120.883 121.223 0.016 0.000 2.513 180 L HA 0.220 4.560 4.340 -0.000 0.000 0.222 180 L C 1.475 178.366 176.870 0.034 0.000 1.096 180 L CA 0.323 55.164 54.840 0.002 0.000 0.857 180 L CB -0.205 41.828 42.059 -0.043 0.000 1.026 180 L HN 0.326 nan 8.230 nan 0.000 0.469 181 G N 0.905 109.738 108.800 0.055 0.000 2.203 181 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.263 181 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.263 181 G C 0.936 175.878 174.900 0.070 0.000 1.012 181 G CA 0.789 45.925 45.100 0.060 0.000 0.749 181 G HN 0.426 nan 8.290 nan 0.000 0.512 182 T N -2.389 112.224 114.554 0.099 0.000 3.067 182 T HA 0.251 4.600 4.350 -0.000 0.000 0.261 182 T C 1.028 175.776 174.700 0.080 0.000 1.110 182 T CA 0.974 63.136 62.100 0.104 0.000 1.113 182 T CB -0.098 68.878 68.868 0.180 0.000 0.917 182 T HN 0.839 nan 8.240 nan 0.000 0.499 183 K N 1.294 121.741 120.400 0.078 0.000 3.974 183 K HA -0.102 4.218 4.320 -0.000 0.000 0.280 183 K C -2.759 173.845 176.600 0.006 0.000 0.949 183 K CA -0.137 56.183 56.287 0.055 0.000 0.817 183 K CB -1.390 31.157 32.500 0.078 0.000 1.535 183 K HN 0.388 nan 8.250 nan 0.000 0.444 184 P HA -0.071 nan 4.420 nan 0.000 0.269 184 P C 0.245 177.417 177.300 -0.212 0.000 1.215 184 P CA -0.017 62.993 63.100 -0.150 0.000 0.780 184 P CB 0.483 32.054 31.700 -0.216 0.000 0.898 185 R N 0.644 121.089 120.500 -0.091 0.000 2.427 185 R HA 0.254 4.594 4.340 -0.000 0.000 0.262 185 R C -0.748 175.593 176.300 0.068 0.000 0.943 185 R CA -0.102 56.041 56.100 0.072 0.000 1.081 185 R CB -0.184 30.121 30.300 0.009 0.000 1.166 185 R HN 0.124 nan 8.270 nan 0.000 0.534 186 V N 2.443 122.260 119.914 -0.161 0.000 2.313 186 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 186 V C -1.022 174.858 176.094 -0.356 0.000 1.017 186 V CA -0.753 61.464 62.300 -0.138 0.000 0.823 186 V CB 0.350 32.101 31.823 -0.121 0.000 1.010 186 V HN 0.111 nan 8.190 nan 0.000 0.443 187 Y N 3.675 123.876 120.300 -0.166 0.000 2.419 187 Y HA 0.650 5.200 4.550 -0.000 0.000 0.328 187 Y C -0.360 175.314 175.900 -0.377 0.000 1.162 187 Y CA -0.804 57.207 58.100 -0.148 0.000 1.174 187 Y CB 1.418 39.864 38.460 -0.023 0.000 1.228 187 Y HN 0.500 nan 8.280 nan 0.000 0.473 188 Y N 0.909 121.325 120.300 0.194 0.000 2.364 188 Y HA 0.400 4.950 4.550 -0.000 0.000 0.340 188 Y C -0.126 175.840 175.900 0.111 0.000 0.975 188 Y CA -1.271 56.892 58.100 0.104 0.000 1.089 188 Y CB 1.815 40.306 38.460 0.050 0.000 1.192 188 Y HN 0.371 nan 8.280 nan 0.000 0.454 189 K N 2.816 123.339 120.400 0.206 0.000 2.159 189 K HA 0.292 4.612 4.320 -0.000 0.000 0.266 189 K C -0.198 176.475 176.600 0.122 0.000 0.975 189 K CA -0.306 56.071 56.287 0.150 0.000 0.865 189 K CB 0.487 33.047 32.500 0.100 0.000 1.087 189 K HN 0.838 nan 8.250 nan 0.000 0.446 190 N N 2.714 121.491 118.700 0.128 0.000 2.747 190 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 190 N C 0.507 175.899 175.510 -0.197 0.000 1.107 190 N CA 0.527 53.571 53.050 -0.011 0.000 0.707 190 N CB -1.008 37.429 38.487 -0.082 0.000 1.054 190 N HN 0.570 nan 8.380 nan 0.000 0.555 191 L N 0.632 121.877 121.223 0.036 0.000 2.261 191 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 191 L C 2.266 179.151 176.870 0.024 0.000 1.114 191 L CA 1.677 56.541 54.840 0.040 0.000 0.777 191 L CB -0.675 41.463 42.059 0.131 0.000 0.910 191 L HN 0.442 nan 8.230 nan 0.000 0.440 192 Y N -1.913 118.461 120.300 0.123 0.000 2.315 192 Y HA -0.143 4.406 4.550 -0.000 0.000 0.288 192 Y C 2.285 178.251 175.900 0.110 0.000 1.154 192 Y CA 0.829 58.993 58.100 0.108 0.000 1.229 192 Y CB -0.977 37.540 38.460 0.095 0.000 0.980 192 Y HN -0.003 nan 8.280 nan 0.000 0.540 193 R N -0.083 120.053 120.500 -0.607 0.000 2.105 193 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 193 R C 2.020 178.306 176.300 -0.022 0.000 1.135 193 R CA 1.731 57.653 56.100 -0.297 0.000 0.967 193 R CB -1.162 28.926 30.300 -0.353 0.000 0.861 193 R HN 0.542 nan 8.270 nan 0.000 0.442 194 F N 1.168 121.034 119.950 -0.140 0.000 2.374 194 F HA 0.044 4.571 4.527 -0.000 0.000 0.291 194 F C 1.893 177.665 175.800 -0.048 0.000 1.084 194 F CA 0.871 58.813 58.000 -0.096 0.000 1.413 194 F CB 0.319 39.244 39.000 -0.124 0.000 1.099 194 F HN -0.035 nan 8.300 nan 0.000 0.534 195 E N -0.371 119.898 120.200 0.115 0.000 2.276 195 E HA 0.007 4.356 4.350 -0.000 0.000 0.193 195 E C 0.573 177.198 176.600 0.043 0.000 0.983 195 E CA 0.263 56.702 56.400 0.066 0.000 0.861 195 E CB 0.275 30.054 29.700 0.132 0.000 0.817 195 E HN 0.109 nan 8.360 nan 0.000 0.485 196 K N 0.819 121.281 120.400 0.102 0.000 2.526 196 K HA 0.359 4.678 4.320 -0.000 0.000 0.256 196 K C 0.178 176.823 176.600 0.075 0.000 1.035 196 K CA -0.488 55.867 56.287 0.113 0.000 1.011 196 K CB 0.484 33.104 32.500 0.200 0.000 1.343 196 K HN -0.089 nan 8.250 nan 0.000 0.510 197 N N -0.507 118.232 118.700 0.066 0.000 2.629 197 N HA 0.415 5.155 4.740 -0.000 0.000 0.279 197 N C -1.116 174.431 175.510 0.062 0.000 1.344 197 N CA -0.419 52.619 53.050 -0.020 0.000 0.789 197 N CB 1.807 40.225 38.487 -0.115 0.000 1.508 197 N HN 0.470 nan 8.380 nan 0.000 0.516 198 Y N -2.719 117.581 120.300 0.001 0.000 2.644 198 Y HA 0.776 5.325 4.550 -0.000 0.000 0.338 198 Y C -1.248 174.642 175.900 -0.016 0.000 1.119 198 Y CA -1.137 56.965 58.100 0.003 0.000 1.060 198 Y CB 0.742 39.212 38.460 0.016 0.000 1.294 198 Y HN 0.179 nan 8.280 nan 0.000 0.472 199 V N 1.103 121.195 119.914 0.297 0.000 2.709 199 V HA 0.815 4.935 4.120 -0.000 0.000 0.308 199 V C -1.110 175.080 176.094 0.160 0.000 1.062 199 V CA 0.198 62.613 62.300 0.191 0.000 0.901 199 V CB 1.787 33.721 31.823 0.184 0.000 1.003 199 V HN 1.218 nan 8.190 nan 0.000 0.425 200 T N 4.235 118.761 114.554 -0.047 0.000 2.864 200 T HA 0.936 5.286 4.350 -0.000 0.000 0.299 200 T C -0.917 173.402 174.700 -0.636 0.000 1.166 200 T CA 0.270 62.072 62.100 -0.497 0.000 1.007 200 T CB 1.761 70.430 68.868 -0.331 0.000 1.219 200 T HN 1.924 nan 8.240 nan 0.000 0.506 201 A N 0.390 122.598 122.820 -1.020 0.000 2.566 201 A HA 0.809 5.129 4.320 -0.000 0.000 0.290 201 A C -0.548 176.749 177.584 -0.479 0.000 1.071 201 A CA -0.336 51.333 52.037 -0.614 0.000 0.658 201 A CB 0.887 19.674 19.000 -0.355 0.000 1.285 201 A HN 1.314 nan 8.150 nan 0.000 0.427 202 G N 0.264 108.934 108.800 -0.217 0.000 2.574 202 G HA2 0.573 4.533 3.960 -0.000 0.000 0.306 202 G HA3 0.573 4.533 3.960 -0.000 0.000 0.306 202 G C -1.108 173.907 174.900 0.190 0.000 1.334 202 G CA -0.296 44.807 45.100 0.005 0.000 0.954 202 G HN 0.452 nan 8.290 nan 0.000 0.500 203 I N 2.381 123.061 120.570 0.184 0.000 2.352 203 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 203 I C 0.159 176.373 176.117 0.161 0.000 1.036 203 I CA -0.212 61.190 61.300 0.170 0.000 1.336 203 I CB 1.291 39.419 38.000 0.213 0.000 1.407 203 I HN 0.219 nan 8.210 nan 0.000 0.497 204 L N 6.667 127.932 121.223 0.071 0.000 2.346 204 L HA 0.650 4.990 4.340 -0.000 0.000 0.276 204 L C -0.806 176.049 176.870 -0.024 0.000 1.006 204 L CA -0.948 53.901 54.840 0.016 0.000 0.817 204 L CB 1.955 43.947 42.059 -0.113 0.000 1.272 204 L HN 0.142 nan 8.230 nan 0.000 0.421 205 V N 2.850 122.766 119.914 0.003 0.000 2.349 205 V HA 0.248 4.368 4.120 -0.000 0.000 0.284 205 V C 0.014 176.090 176.094 -0.029 0.000 1.014 205 V CA -0.283 61.970 62.300 -0.079 0.000 0.826 205 V CB 1.054 32.748 31.823 -0.215 0.000 1.009 205 V HN 0.915 nan 8.190 nan 0.000 0.431 206 Q N 3.568 123.338 119.800 -0.050 0.000 2.478 206 Q HA -0.251 4.089 4.340 -0.000 0.000 0.286 206 Q C 1.235 177.214 176.000 -0.035 0.000 1.299 206 Q CA 0.787 56.569 55.803 -0.034 0.000 0.826 206 Q CB -1.370 27.358 28.738 -0.017 0.000 1.199 206 Q HN 1.553 nan 8.270 nan 0.000 0.451 207 G N -0.934 107.829 108.800 -0.062 0.000 2.234 207 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 207 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 207 G C -0.177 174.669 174.900 -0.090 0.000 0.987 207 G CA 0.377 45.423 45.100 -0.089 0.000 0.625 207 G HN 0.431 nan 8.290 nan 0.000 0.532 208 D N -0.112 120.267 120.400 -0.033 0.000 2.342 208 D HA 0.469 5.109 4.640 -0.000 0.000 0.243 208 D C 0.608 176.939 176.300 0.052 0.000 1.019 208 D CA -0.272 53.729 54.000 0.001 0.000 0.864 208 D CB 1.474 42.294 40.800 0.034 0.000 1.315 208 D HN 0.190 nan 8.370 nan 0.000 0.468 209 C N 2.012 121.350 119.300 0.062 0.000 2.517 209 C HA 0.005 4.465 4.460 -0.000 0.000 0.403 209 C C 0.485 175.570 174.990 0.159 0.000 1.467 209 C CA -0.305 58.784 59.018 0.118 0.000 1.542 209 C CB -1.782 26.036 27.740 0.130 0.000 2.482 209 C HN 0.362 nan 8.230 nan 0.000 0.610 210 F N 3.512 123.484 119.950 0.036 0.000 2.404 210 F HA 0.364 4.891 4.527 -0.000 0.000 0.354 210 F C 0.359 176.188 175.800 0.048 0.000 1.122 210 F CA -0.347 57.674 58.000 0.035 0.000 1.080 210 F CB 0.405 39.423 39.000 0.029 0.000 1.131 210 F HN 0.663 nan 8.300 nan 0.000 0.471 211 E N 3.564 123.427 120.200 -0.562 0.000 2.231 211 E HA 0.474 4.824 4.350 -0.000 0.000 0.277 211 E C 0.669 176.949 176.600 -0.534 0.000 0.999 211 E CA 0.282 56.460 56.400 -0.369 0.000 0.827 211 E CB 1.165 30.735 29.700 -0.216 0.000 1.101 211 E HN 0.973 nan 8.360 nan 0.000 0.393 212 G N 2.466 111.152 108.800 -0.190 0.000 2.175 212 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 212 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 212 G C 0.261 175.216 174.900 0.091 0.000 0.982 212 G CA -0.035 45.013 45.100 -0.087 0.000 0.641 212 G HN 0.808 nan 8.290 nan 0.000 0.527 213 A N 0.441 123.400 122.820 0.232 0.000 2.511 213 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 213 A C 0.627 178.311 177.584 0.168 0.000 1.069 213 A CA 0.593 52.838 52.037 0.347 0.000 0.763 213 A CB 0.228 19.479 19.000 0.418 0.000 1.001 213 A HN 0.433 nan 8.150 nan 0.000 0.498 214 K N 1.759 122.236 120.400 0.128 0.000 2.276 214 K HA 0.454 4.774 4.320 -0.000 0.000 0.285 214 K C -0.975 175.646 176.600 0.036 0.000 1.062 214 K CA -0.247 56.084 56.287 0.073 0.000 0.918 214 K CB 1.241 33.779 32.500 0.063 0.000 1.055 214 K HN 0.423 nan 8.250 nan 0.000 0.477 215 V N 3.433 123.349 119.914 0.002 0.000 2.555 215 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 215 V C -0.381 175.739 176.094 0.044 0.000 1.038 215 V CA -0.950 61.306 62.300 -0.075 0.000 0.887 215 V CB 1.936 33.504 31.823 -0.426 0.000 0.991 215 V HN 0.421 nan 8.190 nan 0.000 0.434 216 V N 5.000 124.916 119.914 0.003 0.000 2.686 216 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 216 V C -0.864 175.150 176.094 -0.133 0.000 1.065 216 V CA -0.600 61.662 62.300 -0.063 0.000 0.894 216 V CB 1.993 33.788 31.823 -0.047 0.000 1.004 216 V HN 0.674 nan 8.190 nan 0.000 0.424 217 L N 5.289 126.289 121.223 -0.372 0.000 2.296 217 L HA 0.647 4.987 4.340 -0.000 0.000 0.286 217 L C -0.273 176.515 176.870 -0.137 0.000 1.023 217 L CA 0.223 54.871 54.840 -0.320 0.000 0.812 217 L CB 1.056 42.661 42.059 -0.757 0.000 1.223 217 L HN 0.624 nan 8.230 nan 0.000 0.421 218 K N 2.573 122.975 120.400 0.003 0.000 2.385 218 K HA 0.749 5.069 4.320 -0.000 0.000 0.248 218 K C -1.123 175.522 176.600 0.074 0.000 0.955 218 K CA -0.740 55.561 56.287 0.023 0.000 0.816 218 K CB 2.111 34.608 32.500 -0.005 0.000 1.250 218 K HN 0.642 nan 8.250 nan 0.000 0.434 219 S N -0.385 115.313 115.700 -0.004 0.000 2.733 219 S HA 0.526 4.996 4.470 -0.000 0.000 0.294 219 S C 0.572 175.106 174.600 -0.109 0.000 1.149 219 S CA -0.135 57.984 58.200 -0.135 0.000 1.034 219 S CB 1.313 64.358 63.200 -0.258 0.000 1.015 219 S HN 0.945 nan 8.310 nan 0.000 0.486 220 G N 1.763 110.498 108.800 -0.109 0.000 2.168 220 G HA2 0.105 4.065 3.960 -0.000 0.000 0.263 220 G HA3 0.105 4.065 3.960 -0.000 0.000 0.263 220 G C 1.238 176.107 174.900 -0.052 0.000 0.977 220 G CA 0.720 45.773 45.100 -0.078 0.000 0.659 220 G HN 2.494 nan 8.290 nan 0.000 0.533 221 G N -1.120 107.654 108.800 -0.043 0.000 2.195 221 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.224 221 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.224 221 G C 0.210 175.093 174.900 -0.028 0.000 0.990 221 G CA 0.981 46.062 45.100 -0.031 0.000 0.639 221 G HN 1.808 nan 8.290 nan 0.000 0.514 222 K N 0.666 121.047 120.400 -0.031 0.000 2.207 222 K HA 0.700 5.019 4.320 -0.000 0.000 0.255 222 K C -0.170 176.412 176.600 -0.030 0.000 0.941 222 K CA -0.874 55.396 56.287 -0.029 0.000 0.825 222 K CB 2.342 34.825 32.500 -0.028 0.000 1.119 222 K HN 0.154 nan 8.250 nan 0.000 0.430 223 E N 2.203 122.381 120.200 -0.036 0.000 2.480 223 E HA -0.040 4.310 4.350 -0.000 0.000 0.258 223 E C -0.029 176.536 176.600 -0.060 0.000 0.984 223 E CA -0.219 56.148 56.400 -0.055 0.000 0.930 223 E CB 0.737 30.403 29.700 -0.056 0.000 0.936 223 E HN 0.550 nan 8.360 nan 0.000 0.466 224 V N 3.606 123.469 119.914 -0.085 0.000 3.085 224 V HA 0.328 4.448 4.120 -0.000 0.000 0.245 224 V C 0.370 176.367 176.094 -0.162 0.000 1.114 224 V CA 0.915 63.170 62.300 -0.075 0.000 1.108 224 V CB 0.223 32.051 31.823 0.008 0.000 0.798 224 V HN 0.751 nan 8.190 nan 0.000 0.471 225 A N -0.208 122.437 122.820 -0.290 0.000 2.567 225 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 225 A C -0.717 176.620 177.584 -0.411 0.000 1.048 225 A CA 0.230 52.057 52.037 -0.351 0.000 0.661 225 A CB 1.381 20.096 19.000 -0.476 0.000 1.288 225 A HN 0.469 nan 8.150 nan 0.000 0.424 226 S N -0.424 115.184 115.700 -0.152 0.000 2.579 226 S HA 1.048 5.518 4.470 -0.000 0.000 0.272 226 S C -0.483 174.251 174.600 0.222 0.000 1.141 226 S CA 0.028 58.241 58.200 0.023 0.000 0.843 226 S CB 1.495 64.695 63.200 -0.001 0.000 1.122 226 S HN 2.711 nan 8.310 nan 0.000 0.468 227 A N 0.795 123.756 122.820 0.236 0.000 2.515 227 A HA 0.753 5.073 4.320 -0.000 0.000 0.292 227 A C -1.867 175.774 177.584 0.095 0.000 1.065 227 A CA -0.909 51.231 52.037 0.173 0.000 0.641 227 A CB 0.864 19.994 19.000 0.217 0.000 1.306 227 A HN 0.838 nan 8.150 nan 0.000 0.441 228 E N 0.814 121.060 120.200 0.077 0.000 2.199 228 E HA 0.528 4.877 4.350 -0.000 0.000 0.269 228 E C -0.404 176.241 176.600 0.075 0.000 0.899 228 E CA -0.672 55.769 56.400 0.069 0.000 0.772 228 E CB 1.947 31.680 29.700 0.055 0.000 1.155 228 E HN 0.805 nan 8.360 nan 0.000 0.408 229 T N 0.628 115.241 114.554 0.099 0.000 2.940 229 T HA 0.041 4.391 4.350 -0.000 0.000 0.309 229 T C 0.400 175.126 174.700 0.044 0.000 1.056 229 T CA -0.784 61.380 62.100 0.106 0.000 1.137 229 T CB 0.232 69.196 68.868 0.159 0.000 0.976 229 T HN 0.505 nan 8.240 nan 0.000 0.547 230 N N 1.605 120.318 118.700 0.021 0.000 2.366 230 N HA 0.205 4.944 4.740 -0.000 0.000 0.277 230 N C 0.841 176.327 175.510 -0.039 0.000 1.275 230 N CA -1.141 51.912 53.050 0.004 0.000 0.964 230 N CB -0.263 38.202 38.487 -0.036 0.000 1.167 230 N HN 0.684 nan 8.380 nan 0.000 0.568 231 F N -2.996 116.885 119.950 -0.116 0.000 2.494 231 F HA 0.206 4.733 4.527 -0.000 0.000 0.298 231 F C 0.972 176.632 175.800 -0.234 0.000 1.106 231 F CA 0.276 58.144 58.000 -0.220 0.000 1.452 231 F CB -0.694 38.114 39.000 -0.320 0.000 1.085 231 F HN 0.279 nan 8.300 nan 0.000 0.569 232 F N 1.046 120.656 119.950 -0.567 0.000 2.732 232 F HA 0.374 4.901 4.527 -0.000 0.000 0.303 232 F C 1.892 177.615 175.800 -0.129 0.000 1.110 232 F CA 0.258 58.041 58.000 -0.362 0.000 1.355 232 F CB 0.134 38.844 39.000 -0.484 0.000 1.081 232 F HN 0.201 nan 8.300 nan 0.000 0.565 233 G N 1.238 110.070 108.800 0.053 0.000 2.179 233 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.257 233 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.257 233 G C -0.078 174.884 174.900 0.104 0.000 1.010 233 G CA 0.045 45.213 45.100 0.115 0.000 0.736 233 G HN 0.433 nan 8.290 nan 0.000 0.513 234 E N -1.010 119.206 120.200 0.026 0.000 2.222 234 E HA 0.761 5.110 4.350 -0.000 0.000 0.267 234 E C -0.134 176.445 176.600 -0.035 0.000 0.963 234 E CA -0.828 55.523 56.400 -0.082 0.000 0.837 234 E CB 1.318 30.907 29.700 -0.185 0.000 1.183 234 E HN 0.563 nan 8.360 nan 0.000 0.403 235 F N -0.953 118.883 119.950 -0.189 0.000 2.626 235 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 235 F C -1.202 174.354 175.800 -0.406 0.000 1.088 235 F CA -1.164 56.648 58.000 -0.312 0.000 0.949 235 F CB 1.586 40.348 39.000 -0.398 0.000 1.322 235 F HN 0.225 nan 8.300 nan 0.000 0.461 236 K N 2.933 123.167 120.400 -0.278 0.000 2.619 236 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 236 K C -2.414 174.092 176.600 -0.158 0.000 0.987 236 K CA -0.432 55.675 56.287 -0.299 0.000 0.844 236 K CB 1.203 33.511 32.500 -0.320 0.000 1.237 236 K HN 0.781 nan 8.250 nan 0.000 0.447 237 F N 3.420 123.469 119.950 0.165 0.000 2.313 237 F HA 0.227 4.754 4.527 -0.000 0.000 0.369 237 F C 0.751 176.598 175.800 0.079 0.000 1.109 237 F CA -0.787 57.267 58.000 0.091 0.000 1.132 237 F CB 0.945 39.988 39.000 0.070 0.000 1.291 237 F HN 0.469 nan 8.300 nan 0.000 0.496 238 D N 1.819 122.344 120.400 0.208 0.000 2.529 238 D HA 0.492 5.132 4.640 -0.000 0.000 0.273 238 D C 0.431 176.761 176.300 0.050 0.000 1.197 238 D CA 0.362 54.473 54.000 0.185 0.000 1.070 238 D CB 1.630 42.538 40.800 0.180 0.000 1.134 238 D HN 0.598 nan 8.370 nan 0.000 0.590 239 A N 0.113 122.984 122.820 0.085 0.000 2.822 239 A HA -0.199 4.121 4.320 -0.000 0.000 0.287 239 A C -0.145 177.461 177.584 0.036 0.000 1.479 239 A CA 0.644 52.686 52.037 0.009 0.000 0.779 239 A CB -2.257 16.536 19.000 -0.345 0.000 1.022 239 A HN 0.368 nan 8.150 nan 0.000 0.532 240 L N 0.844 122.102 121.223 0.058 0.000 2.289 240 L HA 0.375 4.715 4.340 -0.000 0.000 0.285 240 L C 0.356 177.287 176.870 0.101 0.000 1.049 240 L CA -0.876 53.981 54.840 0.028 0.000 0.804 240 L CB 0.879 42.858 42.059 -0.134 0.000 1.195 240 L HN 0.317 nan 8.230 nan 0.000 0.428 241 D N 1.853 122.356 120.400 0.171 0.000 2.358 241 D HA 0.119 4.759 4.640 -0.000 0.000 0.244 241 D C -0.070 176.346 176.300 0.195 0.000 1.163 241 D CA -0.315 53.776 54.000 0.151 0.000 0.945 241 D CB 0.726 41.602 40.800 0.126 0.000 1.152 241 D HN 0.391 nan 8.370 nan 0.000 0.451 242 N N -0.146 118.626 118.700 0.120 0.000 2.441 242 N HA 0.415 5.155 4.740 -0.000 0.000 0.251 242 N C 0.593 176.162 175.510 0.099 0.000 1.242 242 N CA 0.329 53.445 53.050 0.110 0.000 0.898 242 N CB 1.151 39.668 38.487 0.051 0.000 1.100 242 N HN 0.623 nan 8.380 nan 0.000 0.443 243 G N -0.161 108.698 108.800 0.098 0.000 2.362 243 G HA2 0.043 4.003 3.960 -0.000 0.000 0.288 243 G HA3 0.043 4.003 3.960 -0.000 0.000 0.288 243 G C -1.770 173.104 174.900 -0.043 0.000 1.305 243 G CA -0.805 44.268 45.100 -0.046 0.000 0.910 243 G HN 0.516 nan 8.290 nan 0.000 0.518 244 E N -0.433 119.646 120.200 -0.201 0.000 2.166 244 E HA 0.687 5.037 4.350 -0.000 0.000 0.275 244 E C -1.114 175.330 176.600 -0.259 0.000 0.941 244 E CA -0.669 55.674 56.400 -0.095 0.000 0.784 244 E CB 1.074 30.738 29.700 -0.059 0.000 1.115 244 E HN 0.424 nan 8.360 nan 0.000 0.399 245 Y N 0.857 121.163 120.300 0.010 0.000 2.686 245 Y HA 0.502 5.052 4.550 -0.000 0.000 0.330 245 Y C -0.090 175.817 175.900 0.012 0.000 1.082 245 Y CA -0.901 57.203 58.100 0.006 0.000 1.158 245 Y CB 2.318 40.788 38.460 0.018 0.000 1.333 245 Y HN 0.300 nan 8.280 nan 0.000 0.519 246 T N 1.355 116.021 114.554 0.188 0.000 2.937 246 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 246 T C -1.335 173.423 174.700 0.097 0.000 0.991 246 T CA -0.641 61.520 62.100 0.101 0.000 0.990 246 T CB 1.055 69.946 68.868 0.038 0.000 0.991 246 T HN 0.314 nan 8.240 nan 0.000 0.440 247 V N 3.754 123.735 119.914 0.111 0.000 2.394 247 V HA 0.441 4.560 4.120 -0.000 0.000 0.282 247 V C 0.063 176.202 176.094 0.075 0.000 1.031 247 V CA -0.699 61.674 62.300 0.121 0.000 0.881 247 V CB 1.338 33.298 31.823 0.228 0.000 0.982 247 V HN 0.834 nan 8.190 nan 0.000 0.451 248 E N 5.200 125.425 120.200 0.042 0.000 2.176 248 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 248 E C -1.222 175.403 176.600 0.043 0.000 0.893 248 E CA -0.525 55.897 56.400 0.036 0.000 0.761 248 E CB 2.637 32.343 29.700 0.010 0.000 1.133 248 E HN 0.540 nan 8.360 nan 0.000 0.409 249 I N 1.868 122.497 120.570 0.099 0.000 2.509 249 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 249 I C -0.591 175.578 176.117 0.086 0.000 1.020 249 I CA -0.675 60.682 61.300 0.095 0.000 1.088 249 I CB 1.827 39.924 38.000 0.163 0.000 1.267 249 I HN 0.421 nan 8.210 nan 0.000 0.430 250 D N 5.616 126.054 120.400 0.063 0.000 2.686 250 D HA 0.642 5.282 4.640 -0.000 0.000 0.249 250 D C -1.591 174.738 176.300 0.047 0.000 1.260 250 D CA -0.228 53.800 54.000 0.047 0.000 0.910 250 D CB 2.171 42.996 40.800 0.042 0.000 1.323 250 D HN 0.668 nan 8.370 nan 0.000 0.561 251 A N 3.578 126.380 122.820 -0.030 0.000 2.408 251 A HA 0.495 4.814 4.320 -0.000 0.000 0.295 251 A C -0.096 177.336 177.584 -0.254 0.000 1.040 251 A CA -0.502 51.445 52.037 -0.150 0.000 0.707 251 A CB 1.058 19.806 19.000 -0.421 0.000 1.235 251 A HN 0.537 nan 8.150 nan 0.000 0.418 252 D N 1.722 122.035 120.400 -0.146 0.000 2.723 252 D HA -0.217 4.422 4.640 -0.000 0.000 0.236 252 D C 1.300 177.562 176.300 -0.062 0.000 1.138 252 D CA 2.701 56.642 54.000 -0.098 0.000 0.676 252 D CB -1.076 39.603 40.800 -0.202 0.000 1.069 252 D HN 2.075 nan 8.370 nan 0.000 0.430 253 G N -0.375 108.409 108.800 -0.027 0.000 2.377 253 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.250 253 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.250 253 G C 0.445 175.334 174.900 -0.020 0.000 1.039 253 G CA 0.926 46.018 45.100 -0.013 0.000 0.625 253 G HN 0.478 nan 8.290 nan 0.000 0.526 254 K N 1.836 122.208 120.400 -0.048 0.000 2.383 254 K HA 0.478 4.798 4.320 -0.000 0.000 0.286 254 K C 0.544 177.141 176.600 -0.005 0.000 1.051 254 K CA 0.533 56.799 56.287 -0.035 0.000 0.974 254 K CB 0.945 33.402 32.500 -0.072 0.000 0.968 254 K HN 0.490 nan 8.250 nan 0.000 0.475 255 S N 2.499 118.218 115.700 0.033 0.000 2.621 255 S HA 0.530 5.000 4.470 -0.000 0.000 0.302 255 S C -1.195 173.495 174.600 0.149 0.000 1.093 255 S CA -0.857 57.385 58.200 0.070 0.000 1.017 255 S CB 1.053 64.278 63.200 0.042 0.000 1.077 255 S HN 0.597 nan 8.310 nan 0.000 0.517 256 Y N 0.653 120.957 120.300 0.007 0.000 2.544 256 Y HA 0.623 5.172 4.550 -0.000 0.000 0.342 256 Y C -0.977 174.941 175.900 0.029 0.000 1.062 256 Y CA -0.115 57.998 58.100 0.021 0.000 1.023 256 Y CB 1.951 40.431 38.460 0.034 0.000 1.308 256 Y HN 1.226 nan 8.280 nan 0.000 0.457 257 S N 3.368 118.736 115.700 -0.554 0.000 2.550 257 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 257 S C -1.925 172.380 174.600 -0.492 0.000 1.145 257 S CA -0.642 57.355 58.200 -0.339 0.000 0.852 257 S CB 2.628 65.732 63.200 -0.160 0.000 1.119 257 S HN 0.767 nan 8.310 nan 0.000 0.465 258 D N -0.076 120.204 120.400 -0.201 0.000 2.742 258 D HA 0.514 5.154 4.640 -0.000 0.000 0.262 258 D C -1.248 175.055 176.300 0.006 0.000 1.240 258 D CA -0.077 53.854 54.000 -0.116 0.000 0.752 258 D CB 1.855 42.609 40.800 -0.075 0.000 1.290 258 D HN 0.861 nan 8.370 nan 0.000 0.420 259 T N -1.026 113.541 114.554 0.022 0.000 2.867 259 T HA 0.680 5.030 4.350 -0.000 0.000 0.282 259 T C -0.682 174.070 174.700 0.087 0.000 1.000 259 T CA -0.734 61.400 62.100 0.056 0.000 1.042 259 T CB 1.383 70.269 68.868 0.030 0.000 0.973 259 T HN 0.332 nan 8.240 nan 0.000 0.465 260 V N 3.192 123.183 119.914 0.129 0.000 2.709 260 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 260 V C -1.077 175.115 176.094 0.162 0.000 1.062 260 V CA -0.735 61.644 62.300 0.132 0.000 0.901 260 V CB 2.088 33.998 31.823 0.145 0.000 1.003 260 V HN 0.966 nan 8.190 nan 0.000 0.425 261 V N 7.488 127.469 119.914 0.112 0.000 2.398 261 V HA 0.518 4.638 4.120 -0.000 0.000 0.286 261 V C -0.189 175.966 176.094 0.102 0.000 1.026 261 V CA -0.633 61.734 62.300 0.111 0.000 0.868 261 V CB 1.528 33.385 31.823 0.057 0.000 0.982 261 V HN 0.639 nan 8.190 nan 0.000 0.443 262 I N 3.996 124.658 120.570 0.154 0.000 2.307 262 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 262 I C -0.208 175.948 176.117 0.065 0.000 1.021 262 I CA -0.027 61.333 61.300 0.100 0.000 1.224 262 I CB 1.009 39.103 38.000 0.158 0.000 1.376 262 I HN 0.701 nan 8.210 nan 0.000 0.470 263 D N 6.163 126.573 120.400 0.016 0.000 2.443 263 D HA 0.233 4.873 4.640 -0.000 0.000 0.281 263 D C -0.061 176.227 176.300 -0.020 0.000 1.210 263 D CA -0.122 53.880 54.000 0.004 0.000 0.875 263 D CB 0.327 41.127 40.800 0.001 0.000 1.125 263 D HN 0.439 nan 8.370 nan 0.000 0.503 264 D N 1.071 121.457 120.400 -0.024 0.000 3.059 264 D HA -0.206 4.434 4.640 -0.000 0.000 0.220 264 D C -0.323 175.928 176.300 -0.081 0.000 1.169 264 D CA 1.020 54.992 54.000 -0.047 0.000 0.902 264 D CB -0.584 40.191 40.800 -0.042 0.000 1.116 264 D HN 0.528 nan 8.370 nan 0.000 0.417 265 K N -0.338 120.007 120.400 -0.091 0.000 2.508 265 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 265 K C -0.668 175.810 176.600 -0.204 0.000 0.949 265 K CA -0.607 55.598 56.287 -0.138 0.000 0.834 265 K CB 2.216 34.653 32.500 -0.105 0.000 1.365 265 K HN -0.205 nan 8.250 nan 0.000 0.437 266 S N 1.033 116.531 115.700 -0.337 0.000 2.541 266 S HA 0.434 4.904 4.470 -0.000 0.000 0.283 266 S C -0.502 173.861 174.600 -0.395 0.000 1.196 266 S CA -0.797 57.051 58.200 -0.586 0.000 1.062 266 S CB 1.288 63.679 63.200 -1.348 0.000 1.009 266 S HN 0.267 nan 8.310 nan 0.000 0.502 267 V N 2.624 122.365 119.914 -0.288 0.000 2.459 267 V HA 0.381 4.500 4.120 -0.000 0.000 0.295 267 V C -0.506 175.540 176.094 -0.081 0.000 1.029 267 V CA -0.834 61.386 62.300 -0.134 0.000 0.874 267 V CB 1.854 33.645 31.823 -0.054 0.000 0.985 267 V HN 0.859 nan 8.190 nan 0.000 0.438 268 D N 3.610 123.963 120.400 -0.078 0.000 2.392 268 D HA 0.365 5.005 4.640 -0.000 0.000 0.228 268 D C 0.657 176.903 176.300 -0.089 0.000 1.074 268 D CA -0.306 53.635 54.000 -0.097 0.000 0.838 268 D CB 1.401 42.126 40.800 -0.125 0.000 1.067 268 D HN 0.409 nan 8.370 nan 0.000 0.511 269 L N 3.330 124.504 121.223 -0.083 0.000 2.610 269 L HA 0.261 4.601 4.340 -0.000 0.000 0.232 269 L C 1.603 178.434 176.870 -0.064 0.000 1.149 269 L CA 0.350 55.177 54.840 -0.022 0.000 0.872 269 L CB -1.061 41.036 42.059 0.064 0.000 0.992 269 L HN 0.748 nan 8.230 nan 0.000 0.447 270 G N 0.247 108.946 108.800 -0.169 0.000 2.598 270 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 270 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 270 G C -0.298 174.463 174.900 -0.233 0.000 1.302 270 G CA -0.529 44.421 45.100 -0.251 0.000 0.903 270 G HN 0.064 nan 8.290 nan 0.000 0.575 271 F N 0.295 120.198 119.950 -0.078 0.000 2.467 271 F HA 0.532 5.059 4.527 -0.000 0.000 0.362 271 F C 1.195 176.935 175.800 -0.100 0.000 1.090 271 F CA -0.277 57.674 58.000 -0.081 0.000 1.202 271 F CB 0.812 39.776 39.000 -0.061 0.000 1.113 271 F HN 0.230 nan 8.300 nan 0.000 0.541 272 I N 5.180 125.800 120.570 0.084 0.000 2.337 272 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 272 I C -0.515 175.515 176.117 -0.145 0.000 1.041 272 I CA -0.652 60.550 61.300 -0.163 0.000 1.199 272 I CB 0.730 38.539 38.000 -0.317 0.000 1.370 272 I HN 0.475 nan 8.210 nan 0.000 0.470 273 K N 7.443 127.768 120.400 -0.126 0.000 2.312 273 K HA 0.587 4.907 4.320 -0.000 0.000 0.287 273 K C -0.658 175.875 176.600 -0.112 0.000 1.062 273 K CA -0.191 56.037 56.287 -0.098 0.000 0.934 273 K CB 1.205 33.669 32.500 -0.062 0.000 1.027 273 K HN 0.488 nan 8.250 nan 0.000 0.478 274 L N 0.000 121.160 121.223 -0.105 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.783 54.840 -0.094 0.000 0.813 274 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502