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 1ti4_1_F 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 E N 2.789 122.948 120.200 -0.068 0.000 2.360 2 E HA 0.208 4.558 4.350 -0.000 0.000 0.269 2 E C -0.862 175.630 176.600 -0.181 0.000 1.022 2 E CA 0.394 56.736 56.400 -0.097 0.000 0.887 2 E CB 0.995 30.621 29.700 -0.123 0.000 0.990 2 E HN 0.485 nan 8.360 nan 0.000 0.426 3 Q N 2.166 121.878 119.800 -0.146 0.000 2.297 3 Q HA 0.299 4.639 4.340 -0.000 0.000 0.268 3 Q C -1.176 174.554 176.000 -0.451 0.000 1.045 3 Q CA -0.830 54.791 55.803 -0.304 0.000 0.861 3 Q CB 1.583 30.140 28.738 -0.303 0.000 1.344 3 Q HN 0.545 nan 8.270 nan 0.000 0.452 4 Y N 0.428 120.473 120.300 -0.425 0.000 2.301 4 Y HA 0.345 4.895 4.550 -0.000 0.000 0.325 4 Y C -0.697 174.783 175.900 -0.700 0.000 1.203 4 Y CA -0.029 57.788 58.100 -0.471 0.000 1.255 4 Y CB 0.796 39.062 38.460 -0.323 0.000 1.232 4 Y HN 0.466 nan 8.280 nan 0.000 0.501 5 Y N 1.878 122.093 120.300 -0.143 0.000 2.571 5 Y HA 0.483 5.033 4.550 -0.000 0.000 0.341 5 Y C -0.525 175.331 175.900 -0.074 0.000 1.076 5 Y CA -1.232 56.849 58.100 -0.031 0.000 1.029 5 Y CB 2.075 40.538 38.460 0.004 0.000 1.308 5 Y HN 0.450 nan 8.280 nan 0.000 0.461 6 M N 2.564 122.322 119.600 0.263 0.000 2.457 6 M HA 0.809 5.289 4.480 -0.000 0.000 0.300 6 M C -2.211 174.213 176.300 0.207 0.000 1.141 6 M CA -0.838 54.624 55.300 0.270 0.000 0.901 6 M CB 1.684 34.487 32.600 0.338 0.000 1.687 6 M HN 0.490 nan 8.290 nan 0.000 0.449 7 V N 5.749 125.758 119.914 0.159 0.000 2.487 7 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 7 V C -0.639 175.448 176.094 -0.012 0.000 1.028 7 V CA -0.562 61.775 62.300 0.062 0.000 0.860 7 V CB 1.871 33.726 31.823 0.052 0.000 0.991 7 V HN 0.769 nan 8.190 nan 0.000 0.427 8 I N 3.370 123.848 120.570 -0.154 0.000 2.389 8 I HA 0.372 4.542 4.170 -0.000 0.000 0.288 8 I C -0.569 175.529 176.117 -0.032 0.000 0.999 8 I CA -0.384 60.800 61.300 -0.194 0.000 1.129 8 I CB 1.858 39.684 38.000 -0.290 0.000 1.288 8 I HN 0.512 nan 8.210 nan 0.000 0.444 9 D N 6.348 126.727 120.400 -0.034 0.000 2.441 9 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 9 D C 1.050 177.370 176.300 0.033 0.000 1.156 9 D CA -0.116 53.903 54.000 0.031 0.000 0.896 9 D CB 1.458 42.283 40.800 0.040 0.000 1.028 9 D HN 0.265 nan 8.370 nan 0.000 0.509 10 V N 4.046 123.998 119.914 0.064 0.000 2.380 10 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 10 V C 2.442 178.550 176.094 0.023 0.000 1.063 10 V CA 2.243 64.565 62.300 0.037 0.000 1.055 10 V CB -0.639 31.183 31.823 -0.001 0.000 0.657 10 V HN 0.685 nan 8.190 nan 0.000 0.455 11 A N -0.975 121.844 122.820 -0.001 0.000 2.178 11 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 11 A C 2.097 179.711 177.584 0.049 0.000 1.157 11 A CA 1.425 53.465 52.037 0.004 0.000 0.689 11 A CB -0.308 18.695 19.000 0.004 0.000 0.787 11 A HN 0.606 nan 8.150 nan 0.000 0.465 12 K N -1.778 118.660 120.400 0.063 0.000 2.358 12 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 12 K C -0.204 176.456 176.600 0.100 0.000 1.030 12 K CA -0.302 56.038 56.287 0.088 0.000 1.097 12 K CB 0.238 32.798 32.500 0.100 0.000 0.862 12 K HN 0.358 nan 8.250 nan 0.000 0.534 13 C N 2.791 122.159 119.300 0.113 0.000 2.585 13 C HA 0.064 4.524 4.460 -0.000 0.000 0.406 13 C C 1.454 176.579 174.990 0.225 0.000 1.312 13 C CA -0.023 59.080 59.018 0.141 0.000 1.924 13 C CB -0.046 27.812 27.740 0.196 0.000 2.578 13 C HN 0.571 nan 8.230 nan 0.000 0.580 14 Q N 1.778 121.626 119.800 0.079 0.000 2.171 14 Q HA 0.196 4.536 4.340 -0.000 0.000 0.218 14 Q C 0.188 176.012 176.000 -0.293 0.000 0.822 14 Q CA 0.152 55.980 55.803 0.042 0.000 0.987 14 Q CB 0.079 28.850 28.738 0.055 0.000 1.144 14 Q HN 0.740 nan 8.270 nan 0.000 0.494 15 D N 0.365 120.483 120.400 -0.469 0.000 2.723 15 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 15 D C 0.454 176.595 176.300 -0.265 0.000 1.138 15 D CA 0.983 54.629 54.000 -0.591 0.000 0.676 15 D CB -1.352 38.625 40.800 -1.371 0.000 1.069 15 D HN 0.662 nan 8.370 nan 0.000 0.430 16 C N -1.364 117.861 119.300 -0.125 0.000 2.481 16 C HA 0.241 4.701 4.460 -0.000 0.000 0.275 16 C C 1.433 176.413 174.990 -0.017 0.000 1.419 16 C CA 0.241 59.225 59.018 -0.056 0.000 1.773 16 C CB -0.792 26.932 27.740 -0.026 0.000 1.862 16 C HN 0.646 nan 8.230 nan 0.000 0.530 17 N N 1.188 119.889 118.700 0.002 0.000 2.818 17 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 17 N C -0.033 175.530 175.510 0.087 0.000 1.108 17 N CA 0.806 53.907 53.050 0.085 0.000 0.745 17 N CB -1.489 37.078 38.487 0.132 0.000 1.104 17 N HN 0.645 nan 8.380 nan 0.000 0.557 18 N N 0.261 118.989 118.700 0.047 0.000 2.244 18 N HA -0.004 4.736 4.740 -0.000 0.000 0.183 18 N C 1.784 177.309 175.510 0.025 0.000 1.016 18 N CA 1.518 54.576 53.050 0.014 0.000 0.866 18 N CB -0.140 38.340 38.487 -0.011 0.000 0.980 18 N HN 0.478 nan 8.380 nan 0.000 0.430 19 C N 0.073 119.425 119.300 0.086 0.000 2.440 19 C HA -0.100 4.360 4.460 -0.000 0.000 0.282 19 C C 2.335 177.393 174.990 0.114 0.000 1.223 19 C CA 0.055 59.126 59.018 0.088 0.000 1.744 19 C CB -1.607 26.246 27.740 0.188 0.000 2.061 19 C HN 0.378 nan 8.230 nan 0.000 0.456 20 F N 1.587 121.534 119.950 -0.005 0.000 2.085 20 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 20 F C 2.375 178.138 175.800 -0.062 0.000 1.096 20 F CA 2.171 60.154 58.000 -0.028 0.000 1.227 20 F CB -0.769 38.218 39.000 -0.022 0.000 0.983 20 F HN 0.102 nan 8.300 nan 0.000 0.482 21 M N 0.374 119.869 119.600 -0.175 0.000 2.358 21 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 21 M C 2.309 178.477 176.300 -0.220 0.000 1.064 21 M CA 1.500 56.623 55.300 -0.295 0.000 1.093 21 M CB -1.142 31.358 32.600 -0.168 0.000 1.401 21 M HN 0.212 nan 8.290 nan 0.000 0.440 22 G N -1.284 107.437 108.800 -0.132 0.000 2.404 22 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 22 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 22 G C 1.619 176.424 174.900 -0.157 0.000 1.174 22 G CA 0.949 45.976 45.100 -0.122 0.000 0.780 22 G HN 0.502 nan 8.290 nan 0.000 0.537 23 C N 0.602 119.837 119.300 -0.109 0.000 2.436 23 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 23 C C 3.062 177.927 174.990 -0.207 0.000 1.241 23 C CA 1.101 60.084 59.018 -0.059 0.000 1.721 23 C CB -0.720 27.029 27.740 0.015 0.000 2.043 23 C HN 0.431 nan 8.230 nan 0.000 0.472 24 M N 0.349 119.757 119.600 -0.320 0.000 2.110 24 M HA -0.208 4.272 4.480 -0.000 0.000 0.257 24 M C 1.889 178.032 176.300 -0.261 0.000 1.071 24 M CA 2.262 57.346 55.300 -0.358 0.000 1.096 24 M CB -1.477 30.834 32.600 -0.481 0.000 1.300 24 M HN 0.420 nan 8.290 nan 0.000 0.411 25 D N 0.054 120.312 120.400 -0.237 0.000 2.133 25 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 25 D C 1.840 178.034 176.300 -0.176 0.000 0.997 25 D CA 1.663 55.554 54.000 -0.181 0.000 0.840 25 D CB 0.024 40.733 40.800 -0.152 0.000 0.947 25 D HN 0.304 nan 8.370 nan 0.000 0.452 26 E N -1.354 118.685 120.200 -0.268 0.000 2.170 26 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 26 E C 1.500 177.933 176.600 -0.278 0.000 0.981 26 E CA 1.188 57.380 56.400 -0.346 0.000 0.830 26 E CB 0.048 29.348 29.700 -0.666 0.000 0.775 26 E HN 0.489 nan 8.360 nan 0.000 0.470 27 H N -1.332 117.735 119.070 -0.005 0.000 2.788 27 H HA 0.166 4.722 4.556 -0.000 0.000 0.262 27 H C 1.530 176.767 175.328 -0.152 0.000 0.968 27 H CA 0.447 56.479 56.048 -0.027 0.000 1.218 27 H CB 0.231 29.856 29.762 -0.228 0.000 1.443 27 H HN 0.127 nan 8.280 nan 0.000 0.478 28 E N 1.662 121.788 120.200 -0.123 0.000 2.077 28 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 28 E C 1.757 178.279 176.600 -0.130 0.000 0.989 28 E CA 0.683 56.989 56.400 -0.157 0.000 0.800 28 E CB 0.053 29.634 29.700 -0.198 0.000 0.746 28 E HN 0.350 nan 8.360 nan 0.000 0.452 29 L N 0.651 121.795 121.223 -0.132 0.000 2.616 29 L HA 0.118 4.458 4.340 -0.000 0.000 0.229 29 L C -0.016 176.744 176.870 -0.185 0.000 1.110 29 L CA -0.012 54.745 54.840 -0.139 0.000 0.884 29 L CB 0.238 42.223 42.059 -0.124 0.000 1.115 29 L HN -0.065 nan 8.230 nan 0.000 0.481 30 N N 0.519 119.085 118.700 -0.223 0.000 2.384 30 N HA 0.342 5.082 4.740 -0.000 0.000 0.301 30 N C -0.951 174.222 175.510 -0.563 0.000 1.133 30 N CA -0.378 52.396 53.050 -0.460 0.000 0.853 30 N CB 1.679 39.815 38.487 -0.586 0.000 1.241 30 N HN 0.032 nan 8.380 nan 0.000 0.502 31 E N 0.434 120.181 120.200 -0.755 0.000 2.187 31 E HA 0.313 4.663 4.350 -0.000 0.000 0.268 31 E C -0.933 175.212 176.600 -0.759 0.000 0.896 31 E CA -0.475 55.606 56.400 -0.531 0.000 0.766 31 E CB 1.723 31.257 29.700 -0.278 0.000 1.142 31 E HN 0.428 nan 8.360 nan 0.000 0.408 32 W N 3.811 125.099 121.300 -0.019 0.000 2.406 32 W HA 0.309 4.969 4.660 0.000 0.000 0.308 32 W C -2.309 174.288 176.519 0.129 0.000 0.965 32 W CA -2.133 55.204 57.345 -0.014 0.000 1.589 32 W CB 0.805 30.123 29.460 -0.237 0.000 1.417 32 W HN 0.303 nan 8.180 nan 0.000 0.415 33 P HA -0.021 nan 4.420 nan 0.000 0.260 33 P C 1.067 178.495 177.300 0.213 0.000 1.172 33 P CA 2.079 65.284 63.100 0.176 0.000 0.760 33 P CB 0.645 32.413 31.700 0.114 0.000 0.773 34 G N 1.749 110.600 108.800 0.085 0.000 2.268 34 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.240 34 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.240 34 G C 0.627 175.401 174.900 -0.210 0.000 1.010 34 G CA 0.098 45.141 45.100 -0.095 0.000 0.618 34 G HN 0.497 nan 8.290 nan 0.000 0.516 35 Y N 0.111 120.492 120.300 0.135 0.000 2.576 35 Y HA 0.565 5.115 4.550 -0.000 0.000 0.282 35 Y C 1.500 177.450 175.900 0.083 0.000 1.139 35 Y CA 1.178 59.348 58.100 0.116 0.000 1.265 35 Y CB 0.682 39.210 38.460 0.113 0.000 1.376 35 Y HN 0.520 nan 8.280 nan 0.000 0.511 36 T N -0.801 113.932 114.554 0.299 0.000 2.831 36 T HA 0.654 5.004 4.350 -0.000 0.000 0.333 36 T C -1.431 173.384 174.700 0.193 0.000 1.684 36 T CA -0.361 61.855 62.100 0.194 0.000 1.049 36 T CB 0.441 69.411 68.868 0.169 0.000 1.518 36 T HN 0.296 nan 8.240 nan 0.000 0.491 37 A N 1.938 124.835 122.820 0.129 0.000 2.249 37 A HA 0.789 5.109 4.320 -0.000 0.000 0.281 37 A C 0.803 178.459 177.584 0.120 0.000 1.127 37 A CA 0.090 52.172 52.037 0.074 0.000 0.833 37 A CB -0.046 18.970 19.000 0.028 0.000 1.140 37 A HN 1.778 nan 8.150 nan 0.000 0.502 38 S N 0.258 115.977 115.700 0.031 0.000 2.562 38 S HA 0.315 4.785 4.470 -0.000 0.000 0.281 38 S C 0.335 174.975 174.600 0.068 0.000 1.333 38 S CA -0.246 57.967 58.200 0.022 0.000 1.052 38 S CB -0.021 63.139 63.200 -0.066 0.000 0.884 38 S HN 0.841 nan 8.310 nan 0.000 0.506 39 M N 2.240 121.860 119.600 0.034 0.000 2.245 39 M HA 0.109 4.589 4.480 -0.000 0.000 0.330 39 M C 0.122 176.343 176.300 -0.133 0.000 1.098 39 M CA -0.016 55.264 55.300 -0.032 0.000 1.172 39 M CB 0.526 32.825 32.600 -0.501 0.000 1.467 39 M HN 0.917 nan 8.290 nan 0.000 0.454 40 Q N 3.579 123.238 119.800 -0.234 0.000 2.256 40 Q HA 0.283 4.623 4.340 -0.000 0.000 0.254 40 Q C -0.927 174.821 176.000 -0.420 0.000 0.916 40 Q CA -0.550 54.994 55.803 -0.432 0.000 0.932 40 Q CB 0.965 29.239 28.738 -0.772 0.000 1.207 40 Q HN 0.726 nan 8.270 nan 0.000 0.426 41 R N 1.826 122.179 120.500 -0.246 0.000 2.538 41 R HA 0.106 4.446 4.340 -0.000 0.000 0.282 41 R C 0.858 177.101 176.300 -0.095 0.000 1.009 41 R CA 1.367 57.375 56.100 -0.153 0.000 1.063 41 R CB 0.195 30.433 30.300 -0.104 0.000 0.945 41 R HN 1.058 nan 8.270 nan 0.000 0.414 42 G N 1.220 110.022 108.800 0.002 0.000 2.259 42 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 42 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 42 G C 0.066 175.073 174.900 0.178 0.000 1.001 42 G CA -0.388 44.774 45.100 0.105 0.000 0.627 42 G HN 0.737 nan 8.290 nan 0.000 0.501 43 H N 0.456 119.513 119.070 -0.022 0.000 2.757 43 H HA 0.517 5.073 4.556 -0.000 0.000 0.370 43 H C 0.632 175.741 175.328 -0.365 0.000 1.172 43 H CA -0.057 55.841 56.048 -0.251 0.000 1.426 43 H CB 0.458 30.143 29.762 -0.129 0.000 1.438 43 H HN 0.151 nan 8.280 nan 0.000 0.612 44 R N 2.357 122.369 120.500 -0.812 0.000 2.681 44 R HA -0.006 4.334 4.340 -0.000 0.000 0.277 44 R C -0.051 176.181 176.300 -0.114 0.000 1.563 44 R CA -0.364 55.507 56.100 -0.382 0.000 1.673 44 R CB 0.300 30.438 30.300 -0.269 0.000 1.258 44 R HN 0.675 nan 8.270 nan 0.000 0.650 45 W N 0.676 121.866 121.300 -0.183 0.000 2.325 45 W HA -0.146 4.514 4.660 -0.000 0.000 0.299 45 W C 0.964 177.523 176.519 0.068 0.000 1.215 45 W CA 0.626 57.970 57.345 -0.002 0.000 1.244 45 W CB -0.155 29.321 29.460 0.027 0.000 1.140 45 W HN 0.220 nan 8.180 nan 0.000 0.523 46 M N 1.675 121.454 119.600 0.299 0.000 2.047 46 M HA 0.242 4.722 4.480 -0.000 0.000 0.342 46 M C -0.902 175.425 176.300 0.045 0.000 1.058 46 M CA -0.409 55.016 55.300 0.209 0.000 0.991 46 M CB 0.310 33.061 32.600 0.252 0.000 1.474 46 M HN -0.229 nan 8.290 nan 0.000 0.419 47 N N 5.909 124.645 118.700 0.060 0.000 2.469 47 N HA 0.359 5.099 4.740 -0.000 0.000 0.253 47 N C -1.545 173.961 175.510 -0.007 0.000 0.970 47 N CA -0.254 52.789 53.050 -0.011 0.000 0.940 47 N CB 0.598 39.144 38.487 0.098 0.000 1.128 47 N HN 0.823 nan 8.380 nan 0.000 0.503 48 I N 2.976 123.507 120.570 -0.066 0.000 2.281 48 I HA 0.118 4.288 4.170 -0.000 0.000 0.293 48 I C 0.565 176.701 176.117 0.031 0.000 1.085 48 I CA -0.504 60.788 61.300 -0.014 0.000 1.257 48 I CB 0.455 38.436 38.000 -0.033 0.000 1.430 48 I HN 0.182 nan 8.210 nan 0.000 0.489 49 E N 7.166 127.387 120.200 0.035 0.000 2.354 49 E HA 0.312 4.662 4.350 -0.000 0.000 0.269 49 E C -0.302 176.493 176.600 0.324 0.000 1.036 49 E CA -0.204 56.277 56.400 0.136 0.000 0.876 49 E CB 1.099 30.845 29.700 0.077 0.000 1.009 49 E HN 0.472 nan 8.360 nan 0.000 0.416 50 R N 2.283 123.003 120.500 0.367 0.000 2.534 50 R HA 0.519 4.859 4.340 -0.000 0.000 0.301 50 R C 0.130 176.552 176.300 0.204 0.000 0.961 50 R CA -0.693 55.634 56.100 0.378 0.000 0.871 50 R CB 2.310 32.819 30.300 0.348 0.000 1.170 50 R HN 0.238 nan 8.270 nan 0.000 0.446 51 R N 2.352 122.874 120.500 0.037 0.000 2.510 51 R HA 0.179 4.519 4.340 -0.000 0.000 0.294 51 R C -1.066 175.117 176.300 -0.195 0.000 1.056 51 R CA -0.391 55.598 56.100 -0.185 0.000 0.918 51 R CB 1.689 31.621 30.300 -0.613 0.000 1.187 51 R HN 0.696 nan 8.270 nan 0.000 0.437 52 E N 3.353 123.475 120.200 -0.129 0.000 2.266 52 E HA 0.327 4.677 4.350 -0.000 0.000 0.277 52 E C -0.520 176.018 176.600 -0.103 0.000 1.018 52 E CA -0.505 55.837 56.400 -0.097 0.000 0.840 52 E CB 1.603 31.274 29.700 -0.048 0.000 1.082 52 E HN 0.338 nan 8.360 nan 0.000 0.395 53 R N 0.947 121.409 120.500 -0.063 0.000 2.750 53 R HA 0.598 4.938 4.340 -0.000 0.000 0.281 53 R C 0.004 176.262 176.300 -0.069 0.000 0.972 53 R CA -0.402 55.645 56.100 -0.089 0.000 0.912 53 R CB 2.020 32.290 30.300 -0.050 0.000 1.187 53 R HN 0.791 nan 8.270 nan 0.000 0.464 54 G N 0.857 109.545 108.800 -0.186 0.000 2.693 54 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.226 54 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.226 54 G C -0.617 174.248 174.900 -0.059 0.000 1.354 54 G CA -0.235 44.773 45.100 -0.153 0.000 0.873 54 G HN 0.807 nan 8.290 nan 0.000 0.562 55 T N -3.059 111.472 114.554 -0.037 0.000 2.900 55 T HA 0.578 4.928 4.350 -0.000 0.000 0.295 55 T C -0.227 174.483 174.700 0.017 0.000 1.044 55 T CA 0.019 62.121 62.100 0.003 0.000 0.995 55 T CB 2.019 70.884 68.868 -0.005 0.000 1.072 55 T HN 1.743 nan 8.240 nan 0.000 0.473 56 Y N 4.615 124.887 120.300 -0.047 0.000 2.904 56 Y HA 0.223 4.773 4.550 -0.000 0.000 0.336 56 Y C -1.249 174.609 175.900 -0.071 0.000 1.263 56 Y CA -0.762 57.306 58.100 -0.053 0.000 1.547 56 Y CB 0.740 39.176 38.460 -0.040 0.000 1.272 56 Y HN 0.541 nan 8.280 nan 0.000 0.596 57 P HA 0.127 nan 4.420 nan 0.000 0.267 57 P C -0.370 176.622 177.300 -0.513 0.000 1.289 57 P CA 0.509 62.922 63.100 -1.144 0.000 0.866 57 P CB 0.415 31.316 31.700 -1.332 0.000 1.309 58 R N 1.124 121.420 120.500 -0.340 0.000 3.039 58 R HA 0.198 4.538 4.340 -0.000 0.000 0.336 58 R C 0.222 176.478 176.300 -0.075 0.000 1.258 58 R CA -0.273 55.684 56.100 -0.240 0.000 1.125 58 R CB -0.219 29.924 30.300 -0.262 0.000 1.427 58 R HN 0.396 nan 8.270 nan 0.000 0.588 59 N N 0.062 118.730 118.700 -0.054 0.000 2.447 59 N HA 0.292 5.032 4.740 -0.000 0.000 0.271 59 N C -0.539 174.986 175.510 0.024 0.000 1.226 59 N CA -0.675 52.405 53.050 0.050 0.000 0.980 59 N CB 0.803 39.309 38.487 0.033 0.000 1.206 59 N HN -0.026 nan 8.380 nan 0.000 0.558 60 D N -1.612 118.823 120.400 0.057 0.000 2.779 60 D HA 0.466 5.106 4.640 -0.000 0.000 0.331 60 D C -1.345 174.938 176.300 -0.028 0.000 1.331 60 D CA -0.669 53.328 54.000 -0.006 0.000 0.866 60 D CB 0.852 41.622 40.800 -0.050 0.000 1.409 60 D HN 0.668 nan 8.370 nan 0.000 0.486 61 I N -0.478 120.035 120.570 -0.094 0.000 2.787 61 I HA 0.451 4.621 4.170 -0.000 0.000 0.294 61 I C -1.966 173.943 176.117 -0.347 0.000 1.365 61 I CA -0.554 60.623 61.300 -0.206 0.000 1.029 61 I CB 1.817 39.691 38.000 -0.211 0.000 1.313 61 I HN 0.423 nan 8.210 nan 0.000 0.431 62 N N 4.935 123.386 118.700 -0.414 0.000 2.357 62 N HA 0.517 5.257 4.740 -0.000 0.000 0.284 62 N C -2.020 173.266 175.510 -0.373 0.000 1.236 62 N CA -0.408 52.425 53.050 -0.362 0.000 0.774 62 N CB 2.235 40.680 38.487 -0.069 0.000 1.534 62 N HN 0.407 nan 8.380 nan 0.000 0.478 63 Y N -0.233 120.168 120.300 0.169 0.000 2.485 63 Y HA 0.465 5.015 4.550 -0.000 0.000 0.345 63 Y C 0.372 176.214 175.900 -0.096 0.000 0.998 63 Y CA -0.934 57.228 58.100 0.104 0.000 1.059 63 Y CB 2.248 40.740 38.460 0.054 0.000 1.234 63 Y HN 0.190 nan 8.280 nan 0.000 0.461 64 R N 3.494 123.881 120.500 -0.188 0.000 2.415 64 R HA 0.421 4.761 4.340 -0.000 0.000 0.292 64 R C -3.170 173.027 176.300 -0.172 0.000 1.295 64 R CA -1.963 53.872 56.100 -0.441 0.000 1.137 64 R CB 0.955 30.492 30.300 -1.272 0.000 1.135 64 R HN 0.345 nan 8.270 nan 0.000 0.560 65 P HA 0.016 nan 4.420 nan 0.000 0.263 65 P C -1.083 176.315 177.300 0.162 0.000 1.195 65 P CA 0.485 63.642 63.100 0.096 0.000 0.762 65 P CB 0.928 32.696 31.700 0.114 0.000 0.799 66 T N 6.186 120.817 114.554 0.128 0.000 2.991 66 T HA 0.358 4.708 4.350 -0.000 0.000 0.347 66 T C -2.280 172.522 174.700 0.169 0.000 1.122 66 T CA -1.391 60.803 62.100 0.156 0.000 1.062 66 T CB 1.133 70.046 68.868 0.075 0.000 1.043 66 T HN 0.293 nan 8.240 nan 0.000 0.491 67 P HA 0.405 nan 4.420 nan 0.000 0.346 67 P C -0.067 177.307 177.300 0.124 0.000 1.306 67 P CA -0.681 62.532 63.100 0.189 0.000 0.778 67 P CB 0.944 32.774 31.700 0.216 0.000 1.710 68 C N 0.409 119.771 119.300 0.103 0.000 2.605 68 C HA 0.231 4.691 4.460 -0.000 0.000 0.404 68 C C 2.196 177.176 174.990 -0.018 0.000 1.284 68 C CA -0.327 58.651 59.018 -0.066 0.000 2.199 68 C CB -1.173 26.355 27.740 -0.353 0.000 2.647 68 C HN 0.353 nan 8.230 nan 0.000 0.604 69 M N 2.096 121.584 119.600 -0.187 0.000 2.541 69 M HA 0.070 4.550 4.480 -0.000 0.000 0.252 69 M C 0.879 177.159 176.300 -0.034 0.000 1.125 69 M CA 0.714 55.904 55.300 -0.184 0.000 1.091 69 M CB -1.395 30.890 32.600 -0.524 0.000 1.420 69 M HN 0.914 nan 8.290 nan 0.000 0.486 70 H N -0.427 118.580 119.070 -0.106 0.000 2.529 70 H HA -0.151 4.405 4.556 -0.000 0.000 0.319 70 H C 0.466 175.753 175.328 -0.069 0.000 1.072 70 H CA 0.371 56.374 56.048 -0.075 0.000 1.126 70 H CB -2.271 27.458 29.762 -0.055 0.000 1.474 70 H HN 0.553 nan 8.280 nan 0.000 0.406 71 C N -1.228 118.060 119.300 -0.019 0.000 2.641 71 C HA -0.017 4.443 4.460 -0.000 0.000 0.412 71 C C 2.156 177.164 174.990 0.029 0.000 1.312 71 C CA -0.342 58.675 59.018 -0.002 0.000 1.838 71 C CB 0.667 28.412 27.740 0.007 0.000 2.682 71 C HN 0.673 nan 8.230 nan 0.000 0.627 72 E N 0.783 121.008 120.200 0.042 0.000 2.153 72 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 72 E C 0.895 177.523 176.600 0.047 0.000 0.988 72 E CA 1.033 57.463 56.400 0.051 0.000 0.811 72 E CB -0.057 29.688 29.700 0.074 0.000 0.746 72 E HN 0.800 nan 8.360 nan 0.000 0.466 73 N N 0.313 119.043 118.700 0.049 0.000 3.012 73 N HA 0.256 4.995 4.740 -0.000 0.000 0.270 73 N C -1.280 174.258 175.510 0.046 0.000 1.469 73 N CA -0.380 52.698 53.050 0.046 0.000 0.928 73 N CB 0.630 39.147 38.487 0.050 0.000 1.219 73 N HN -0.057 nan 8.380 nan 0.000 0.492 74 A N 2.644 125.485 122.820 0.035 0.000 2.484 74 A HA 0.237 4.557 4.320 -0.000 0.000 0.268 74 A C -1.513 176.087 177.584 0.026 0.000 1.114 74 A CA -0.975 51.079 52.037 0.028 0.000 0.780 74 A CB 0.366 19.367 19.000 0.001 0.000 1.061 74 A HN 0.486 nan 8.150 nan 0.000 0.505 75 P HA -0.147 nan 4.420 nan 0.000 0.216 75 P C 1.490 178.796 177.300 0.010 0.000 1.153 75 P CA 1.808 64.921 63.100 0.021 0.000 0.848 75 P CB -0.136 31.576 31.700 0.021 0.000 0.787 76 C N -2.503 116.800 119.300 0.005 0.000 2.432 76 C HA 0.008 4.468 4.460 -0.000 0.000 0.280 76 C C 2.572 177.563 174.990 0.002 0.000 1.353 76 C CA -0.065 58.951 59.018 -0.004 0.000 1.766 76 C CB -1.825 25.904 27.740 -0.019 0.000 1.924 76 C HN 0.063 nan 8.230 nan 0.000 0.509 77 V N 1.953 121.869 119.914 0.004 0.000 2.379 77 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 77 V C 3.038 179.147 176.094 0.025 0.000 1.044 77 V CA 2.125 64.436 62.300 0.018 0.000 1.036 77 V CB -1.228 30.608 31.823 0.022 0.000 0.664 77 V HN 0.610 nan 8.190 nan 0.000 0.453 78 A N -0.643 122.189 122.820 0.021 0.000 2.015 78 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 78 A C 2.007 179.601 177.584 0.016 0.000 1.163 78 A CA 1.430 53.479 52.037 0.020 0.000 0.646 78 A CB -0.174 18.837 19.000 0.018 0.000 0.806 78 A HN 0.526 nan 8.150 nan 0.000 0.448 79 K N -1.128 119.279 120.400 0.012 0.000 2.506 79 K HA 0.159 4.479 4.320 -0.000 0.000 0.204 79 K C 1.127 177.734 176.600 0.012 0.000 1.045 79 K CA 0.471 56.763 56.287 0.009 0.000 1.074 79 K CB 0.692 33.194 32.500 0.002 0.000 0.842 79 K HN 0.338 nan 8.250 nan 0.000 0.514 80 G N 1.416 110.226 108.800 0.018 0.000 2.985 80 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.209 80 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.209 80 G C 0.564 175.482 174.900 0.030 0.000 1.165 80 G CA -0.206 44.908 45.100 0.023 0.000 0.776 80 G HN 0.415 nan 8.290 nan 0.000 0.541 81 N N -0.102 118.613 118.700 0.026 0.000 2.714 81 N HA -0.239 4.501 4.740 -0.000 0.000 0.252 81 N C 1.424 176.952 175.510 0.031 0.000 1.014 81 N CA 1.388 54.453 53.050 0.025 0.000 0.735 81 N CB -1.283 37.217 38.487 0.021 0.000 0.924 81 N HN 1.014 nan 8.380 nan 0.000 0.540 82 G N -1.434 107.390 108.800 0.039 0.000 2.205 82 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 82 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 82 G C 0.900 175.838 174.900 0.064 0.000 0.980 82 G CA 1.063 46.191 45.100 0.046 0.000 0.632 82 G HN 1.192 nan 8.290 nan 0.000 0.533 83 A N -0.781 122.077 122.820 0.063 0.000 2.208 83 A HA 0.641 4.961 4.320 -0.000 0.000 0.209 83 A C 0.883 178.526 177.584 0.099 0.000 1.161 83 A CA 1.526 53.607 52.037 0.073 0.000 0.782 83 A CB 0.344 19.379 19.000 0.058 0.000 0.816 83 A HN 1.124 nan 8.150 nan 0.000 0.477 84 V N 0.228 120.204 119.914 0.102 0.000 2.638 84 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 84 V C -0.832 175.349 176.094 0.145 0.000 1.052 84 V CA -0.820 61.526 62.300 0.077 0.000 0.885 84 V CB 1.323 33.147 31.823 0.000 0.000 0.999 84 V HN 0.451 nan 8.190 nan 0.000 0.424 85 Y N 1.293 121.591 120.300 -0.003 0.000 2.605 85 Y HA 0.813 5.362 4.550 -0.000 0.000 0.343 85 Y C -0.569 175.341 175.900 0.018 0.000 1.036 85 Y CA -1.411 56.692 58.100 0.005 0.000 1.065 85 Y CB 1.769 40.229 38.460 0.001 0.000 1.288 85 Y HN 0.595 nan 8.280 nan 0.000 0.481 86 Q N 2.539 122.402 119.800 0.105 0.000 2.331 86 Q HA 0.504 4.844 4.340 -0.000 0.000 0.267 86 Q C -1.110 174.970 176.000 0.134 0.000 1.006 86 Q CA -0.903 54.923 55.803 0.037 0.000 0.818 86 Q CB 1.446 30.212 28.738 0.047 0.000 1.276 86 Q HN 0.902 nan 8.270 nan 0.000 0.450 87 R N 2.367 122.926 120.500 0.098 0.000 2.543 87 R HA 0.170 4.510 4.340 -0.000 0.000 0.268 87 R C 0.503 176.857 176.300 0.089 0.000 1.067 87 R CA -0.462 55.724 56.100 0.143 0.000 1.142 87 R CB 0.624 31.015 30.300 0.152 0.000 1.110 87 R HN 0.731 nan 8.270 nan 0.000 0.549 88 E N 0.999 121.247 120.200 0.079 0.000 2.153 88 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 88 E C 0.705 177.313 176.600 0.013 0.000 0.988 88 E CA 1.572 57.998 56.400 0.043 0.000 0.811 88 E CB -0.021 29.701 29.700 0.036 0.000 0.746 88 E HN 0.599 nan 8.360 nan 0.000 0.466 89 D N -0.933 119.483 120.400 0.026 0.000 2.336 89 D HA 0.023 4.663 4.640 -0.000 0.000 0.229 89 D C 1.258 177.549 176.300 -0.015 0.000 1.061 89 D CA 0.731 54.716 54.000 -0.026 0.000 0.875 89 D CB 0.190 41.008 40.800 0.030 0.000 0.904 89 D HN 0.225 nan 8.370 nan 0.000 0.525 90 G N 0.184 108.984 108.800 -0.000 0.000 2.217 90 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 90 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 90 G C 0.258 175.174 174.900 0.027 0.000 0.990 90 G CA 0.049 45.136 45.100 -0.022 0.000 0.627 90 G HN 0.442 nan 8.290 nan 0.000 0.522 91 I N 1.769 122.373 120.570 0.056 0.000 2.598 91 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 91 I C 0.694 176.875 176.117 0.108 0.000 1.140 91 I CA -0.208 61.127 61.300 0.058 0.000 1.420 91 I CB 1.162 39.172 38.000 0.017 0.000 1.387 91 I HN -0.082 nan 8.210 nan 0.000 0.553 92 V N 8.247 128.345 119.914 0.307 0.000 2.407 92 V HA 0.432 4.552 4.120 -0.000 0.000 0.278 92 V C 0.113 176.121 176.094 -0.144 0.000 1.037 92 V CA -0.420 61.868 62.300 -0.019 0.000 0.900 92 V CB 1.285 33.050 31.823 -0.096 0.000 0.983 92 V HN 0.464 nan 8.190 nan 0.000 0.459 93 L N 5.485 126.459 121.223 -0.416 0.000 2.401 93 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 93 L C -0.589 176.051 176.870 -0.383 0.000 0.991 93 L CA -0.656 53.939 54.840 -0.408 0.000 0.818 93 L CB 2.557 44.351 42.059 -0.441 0.000 1.321 93 L HN 0.438 nan 8.230 nan 0.000 0.413 94 I N 1.677 122.135 120.570 -0.188 0.000 2.474 94 I HA 0.077 4.247 4.170 -0.000 0.000 0.287 94 I C 0.232 176.367 176.117 0.030 0.000 1.048 94 I CA -0.122 61.133 61.300 -0.076 0.000 1.383 94 I CB 0.996 38.941 38.000 -0.092 0.000 1.412 94 I HN 0.568 nan 8.210 nan 0.000 0.531 95 D N 8.973 129.446 120.400 0.122 0.000 2.344 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.253 95 D C -1.679 174.659 176.300 0.063 0.000 1.255 95 D CA -1.769 52.319 54.000 0.147 0.000 0.894 95 D CB 1.512 42.392 40.800 0.134 0.000 1.067 95 D HN 0.217 nan 8.370 nan 0.000 0.492 96 P HA -0.172 nan 4.420 nan 0.000 0.217 96 P C 0.830 178.138 177.300 0.014 0.000 1.148 96 P CA 1.188 64.302 63.100 0.024 0.000 0.834 96 P CB 0.463 32.186 31.700 0.039 0.000 0.783 97 E N -0.958 119.253 120.200 0.019 0.000 2.132 97 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 97 E C 1.840 178.453 176.600 0.021 0.000 0.951 97 E CA 0.651 57.059 56.400 0.013 0.000 0.843 97 E CB -0.432 29.272 29.700 0.008 0.000 0.807 97 E HN 0.289 nan 8.360 nan 0.000 0.467 98 K N 1.188 121.603 120.400 0.026 0.000 2.103 98 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 98 K C 2.016 178.643 176.600 0.045 0.000 1.048 98 K CA 1.225 57.531 56.287 0.032 0.000 0.930 98 K CB -0.077 32.444 32.500 0.035 0.000 0.716 98 K HN 0.014 nan 8.250 nan 0.000 0.444 99 A N 1.584 124.433 122.820 0.048 0.000 2.119 99 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 99 A C 0.402 178.038 177.584 0.086 0.000 1.153 99 A CA 0.440 52.516 52.037 0.065 0.000 0.692 99 A CB -0.130 18.900 19.000 0.050 0.000 0.799 99 A HN 0.151 nan 8.150 nan 0.000 0.458 100 K N -0.542 119.890 120.400 0.053 0.000 2.524 100 K HA 0.241 4.561 4.320 -0.000 0.000 0.279 100 K C 1.099 177.785 176.600 0.143 0.000 0.993 100 K CA 0.772 57.092 56.287 0.055 0.000 1.030 100 K CB -0.062 32.452 32.500 0.024 0.000 0.891 100 K HN 0.648 nan 8.250 nan 0.000 0.488 101 G N 2.595 111.554 108.800 0.265 0.000 2.143 101 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.248 101 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.248 101 G C -0.334 174.747 174.900 0.303 0.000 0.991 101 G CA 0.213 45.512 45.100 0.331 0.000 0.689 101 G HN 0.576 nan 8.290 nan 0.000 0.522 102 K N -0.010 120.627 120.400 0.396 0.000 2.679 102 K HA 0.324 4.644 4.320 -0.000 0.000 0.188 102 K C 1.164 177.867 176.600 0.171 0.000 1.055 102 K CA -0.601 55.807 56.287 0.202 0.000 1.006 102 K CB 0.882 33.470 32.500 0.147 0.000 1.317 102 K HN 0.163 nan 8.250 nan 0.000 0.584 103 K N 0.917 121.160 120.400 -0.261 0.000 2.280 103 K HA -0.184 4.136 4.320 -0.000 0.000 0.202 103 K C 0.842 177.341 176.600 -0.169 0.000 1.047 103 K CA 1.341 57.318 56.287 -0.515 0.000 0.942 103 K CB 0.163 32.111 32.500 -0.920 0.000 0.739 103 K HN 0.339 nan 8.250 nan 0.000 0.457 104 E N 1.275 121.412 120.200 -0.105 0.000 2.160 104 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 104 E C 1.751 178.337 176.600 -0.023 0.000 0.991 104 E CA 0.824 57.187 56.400 -0.063 0.000 0.810 104 E CB -0.335 29.340 29.700 -0.042 0.000 0.742 104 E HN 0.211 nan 8.360 nan 0.000 0.466 105 L N 0.405 121.640 121.223 0.020 0.000 2.051 105 L HA -0.262 4.078 4.340 -0.000 0.000 0.214 105 L C 2.260 179.133 176.870 0.006 0.000 1.076 105 L CA 1.220 56.077 54.840 0.029 0.000 0.758 105 L CB -0.555 41.544 42.059 0.067 0.000 0.890 105 L HN 0.251 nan 8.230 nan 0.000 0.433 106 L N -0.701 120.527 121.223 0.008 0.000 2.081 106 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 106 L C 2.056 178.894 176.870 -0.052 0.000 1.080 106 L CA 1.246 56.069 54.840 -0.029 0.000 0.754 106 L CB -0.827 41.209 42.059 -0.038 0.000 0.893 106 L HN 0.364 nan 8.230 nan 0.000 0.433 107 D N -0.348 120.021 120.400 -0.050 0.000 2.264 107 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 107 D C 2.128 178.401 176.300 -0.044 0.000 0.966 107 D CA 1.772 55.740 54.000 -0.054 0.000 0.864 107 D CB -0.062 40.706 40.800 -0.054 0.000 0.933 107 D HN 0.457 nan 8.370 nan 0.000 0.499 108 T N -2.157 112.378 114.554 -0.032 0.000 3.160 108 T HA -0.016 4.334 4.350 -0.000 0.000 0.257 108 T C 1.018 175.704 174.700 -0.023 0.000 1.147 108 T CA -0.204 61.881 62.100 -0.024 0.000 1.064 108 T CB -0.473 68.387 68.868 -0.013 0.000 0.949 108 T HN -0.022 nan 8.240 nan 0.000 0.526 109 C N 3.320 122.603 119.300 -0.029 0.000 2.246 109 C HA 0.518 4.978 4.460 -0.000 0.000 0.329 109 C C -1.131 173.828 174.990 -0.052 0.000 1.221 109 C CA -1.718 57.294 59.018 -0.011 0.000 1.697 109 C CB 0.876 28.612 27.740 -0.005 0.000 2.312 109 C HN 0.386 nan 8.230 nan 0.000 0.509 110 P HA -0.001 nan 4.420 nan 0.000 0.229 110 P C 0.283 177.356 177.300 -0.380 0.000 1.160 110 P CA 1.134 64.071 63.100 -0.271 0.000 0.777 110 P CB 0.027 31.493 31.700 -0.390 0.000 0.814 111 Y N -1.057 119.226 120.300 -0.029 0.000 2.510 111 Y HA 0.324 4.874 4.550 -0.000 0.000 0.273 111 Y C 1.774 177.654 175.900 -0.033 0.000 1.119 111 Y CA 0.421 58.509 58.100 -0.020 0.000 1.286 111 Y CB -0.588 37.867 38.460 -0.008 0.000 1.061 111 Y HN -0.081 nan 8.280 nan 0.000 0.542 112 G N 1.105 109.929 108.800 0.040 0.000 2.314 112 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.292 112 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.292 112 G C 0.677 175.536 174.900 -0.068 0.000 1.059 112 G CA 0.629 45.695 45.100 -0.056 0.000 0.982 112 G HN 0.552 nan 8.290 nan 0.000 0.505 113 V N -3.485 116.433 119.914 0.007 0.000 3.647 113 V HA 0.565 4.685 4.120 -0.000 0.000 0.279 113 V C 1.321 177.460 176.094 0.075 0.000 1.314 113 V CA 0.700 63.058 62.300 0.097 0.000 1.125 113 V CB -0.121 31.755 31.823 0.087 0.000 0.907 113 V HN 0.427 nan 8.190 nan 0.000 0.434 114 M N 0.952 120.483 119.600 -0.115 0.000 2.314 114 M HA 0.570 5.050 4.480 -0.000 0.000 0.342 114 M C -1.232 174.888 176.300 -0.299 0.000 1.171 114 M CA -0.270 54.969 55.300 -0.102 0.000 1.098 114 M CB 1.510 34.058 32.600 -0.087 0.000 1.559 114 M HN 0.203 nan 8.290 nan 0.000 0.459 115 Y N 0.522 120.735 120.300 -0.145 0.000 2.477 115 Y HA 0.301 4.851 4.550 -0.000 0.000 0.347 115 Y C -0.921 174.908 175.900 -0.118 0.000 0.981 115 Y CA -1.012 56.925 58.100 -0.271 0.000 1.033 115 Y CB 1.351 39.318 38.460 -0.821 0.000 1.245 115 Y HN 0.636 nan 8.280 nan 0.000 0.455 116 W N 5.591 126.894 121.300 0.006 0.000 2.335 116 W HA 0.208 4.868 4.660 -0.000 0.000 0.306 116 W C -0.639 176.111 176.519 0.385 0.000 1.216 116 W CA -0.315 57.119 57.345 0.149 0.000 1.237 116 W CB 1.019 30.538 29.460 0.098 0.000 1.243 116 W HN 0.567 nan 8.180 nan 0.000 0.493 117 N N 5.135 123.710 118.700 -0.207 0.000 2.437 117 N HA -0.048 4.692 4.740 -0.000 0.000 0.243 117 N C 1.008 176.247 175.510 -0.452 0.000 1.041 117 N CA 0.283 53.265 53.050 -0.113 0.000 0.940 117 N CB 0.907 39.353 38.487 -0.067 0.000 1.133 117 N HN 0.460 nan 8.380 nan 0.000 0.506 118 E N 2.757 122.884 120.200 -0.122 0.000 2.033 118 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 118 E C 1.094 177.669 176.600 -0.042 0.000 1.011 118 E CA 1.370 57.781 56.400 0.019 0.000 0.815 118 E CB -0.037 29.738 29.700 0.125 0.000 0.755 118 E HN 0.795 nan 8.360 nan 0.000 0.451 119 E N 0.360 120.526 120.200 -0.056 0.000 2.085 119 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 119 E C 1.471 178.025 176.600 -0.078 0.000 0.994 119 E CA 1.138 57.508 56.400 -0.050 0.000 0.801 119 E CB 0.176 29.845 29.700 -0.052 0.000 0.743 119 E HN 0.087 nan 8.360 nan 0.000 0.453 120 E N 0.480 120.597 120.200 -0.138 0.000 2.479 120 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 120 E C -0.129 176.333 176.600 -0.231 0.000 1.049 120 E CA -0.006 56.305 56.400 -0.148 0.000 0.870 120 E CB 0.051 29.673 29.700 -0.130 0.000 0.944 120 E HN 0.283 nan 8.360 nan 0.000 0.492 121 N N 0.685 119.175 118.700 -0.350 0.000 2.688 121 N HA -0.186 4.554 4.740 -0.000 0.000 0.258 121 N C -0.726 174.334 175.510 -0.751 0.000 1.016 121 N CA 0.750 53.539 53.050 -0.435 0.000 0.747 121 N CB -1.090 37.420 38.487 0.037 0.000 0.895 121 N HN 0.080 nan 8.380 nan 0.000 0.543 122 V N -1.090 118.082 119.914 -1.238 0.000 3.147 122 V HA 0.713 4.833 4.120 -0.000 0.000 0.299 122 V C -0.933 174.830 176.094 -0.552 0.000 1.302 122 V CA -0.397 61.484 62.300 -0.697 0.000 1.015 122 V CB 2.115 33.786 31.823 -0.254 0.000 1.086 122 V HN 0.383 nan 8.190 nan 0.000 0.437 123 A N 4.159 126.933 122.820 -0.077 0.000 2.371 123 A HA 0.778 5.098 4.320 -0.000 0.000 0.257 123 A C -0.286 177.272 177.584 -0.044 0.000 1.089 123 A CA -0.085 51.992 52.037 0.067 0.000 0.794 123 A CB 0.516 19.602 19.000 0.143 0.000 1.029 123 A HN 0.860 nan 8.150 nan 0.000 0.488 124 Q N 0.111 119.882 119.800 -0.048 0.000 2.456 124 Q HA 0.627 4.967 4.340 -0.000 0.000 0.283 124 Q C -1.101 174.618 176.000 -0.468 0.000 1.084 124 Q CA -0.937 54.742 55.803 -0.206 0.000 0.801 124 Q CB 2.699 31.480 28.738 0.073 0.000 1.434 124 Q HN 0.872 nan 8.270 nan 0.000 0.419 125 K N -1.748 118.025 120.400 -1.046 0.000 2.756 125 K HA 0.339 4.659 4.320 -0.000 0.000 0.286 125 K C -1.309 174.555 176.600 -1.226 0.000 1.029 125 K CA -0.767 54.849 56.287 -1.118 0.000 0.791 125 K CB -0.072 32.178 32.500 -0.416 0.000 1.481 125 K HN 0.578 nan 8.250 nan 0.000 0.360 126 C N 1.937 120.930 119.300 -0.511 0.000 2.523 126 C HA 0.197 4.657 4.460 -0.000 0.000 0.406 126 C C 1.530 176.449 174.990 -0.119 0.000 1.449 126 C CA 1.168 60.108 59.018 -0.131 0.000 1.588 126 C CB -1.006 26.773 27.740 0.065 0.000 2.514 126 C HN 0.767 nan 8.230 nan 0.000 0.606 127 T N 2.229 116.779 114.554 -0.007 0.000 3.003 127 T HA 0.132 4.482 4.350 -0.000 0.000 0.261 127 T C 0.941 175.704 174.700 0.105 0.000 1.003 127 T CA 0.365 62.503 62.100 0.064 0.000 0.917 127 T CB -0.217 68.671 68.868 0.034 0.000 1.084 127 T HN 0.972 nan 8.240 nan 0.000 0.522 128 M N 1.170 120.819 119.600 0.081 0.000 2.653 128 M HA -0.233 4.247 4.480 -0.000 0.000 0.203 128 M C -0.018 176.172 176.300 -0.183 0.000 0.502 128 M CA 0.377 55.618 55.300 -0.097 0.000 0.601 128 M CB -2.247 30.155 32.600 -0.330 0.000 2.228 128 M HN 0.670 nan 8.290 nan 0.000 0.711 129 C N -0.926 118.331 119.300 -0.073 0.000 3.592 129 C HA -0.180 4.280 4.460 -0.000 0.000 0.281 129 C C 2.017 176.764 174.990 -0.406 0.000 1.400 129 C CA 0.549 59.439 59.018 -0.214 0.000 2.104 129 C CB -3.141 24.312 27.740 -0.479 0.000 1.369 129 C HN 0.917 nan 8.230 nan 0.000 0.597 130 A N 1.188 123.901 122.820 -0.179 0.000 1.978 130 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 130 A C 2.098 179.470 177.584 -0.353 0.000 1.170 130 A CA 2.030 53.993 52.037 -0.123 0.000 0.636 130 A CB -0.607 18.523 19.000 0.215 0.000 0.810 130 A HN 1.044 nan 8.150 nan 0.000 0.448 131 H N -0.531 117.923 119.070 -1.028 0.000 2.456 131 H HA -0.005 4.551 4.556 -0.000 0.000 0.296 131 H C 1.759 176.662 175.328 -0.710 0.000 1.079 131 H CA 1.498 56.761 56.048 -1.309 0.000 1.322 131 H CB -0.755 28.026 29.762 -1.636 0.000 1.388 131 H HN 0.473 nan 8.280 nan 0.000 0.538 132 L N 0.306 120.744 121.223 -1.309 0.000 2.102 132 L HA -0.023 4.317 4.340 -0.000 0.000 0.202 132 L C 2.911 179.536 176.870 -0.408 0.000 1.076 132 L CA 0.463 54.688 54.840 -1.026 0.000 0.761 132 L CB -0.299 40.882 42.059 -1.463 0.000 0.921 132 L HN 0.136 nan 8.230 nan 0.000 0.444 133 L N -0.237 120.784 121.223 -0.337 0.000 2.191 133 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 133 L C 1.498 178.381 176.870 0.021 0.000 1.103 133 L CA 0.881 55.664 54.840 -0.094 0.000 0.769 133 L CB -0.529 41.408 42.059 -0.203 0.000 0.908 133 L HN 0.297 nan 8.230 nan 0.000 0.438 134 D N -0.833 119.551 120.400 -0.027 0.000 2.340 134 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 134 D C 0.314 176.644 176.300 0.051 0.000 1.039 134 D CA 0.594 54.637 54.000 0.072 0.000 0.866 134 D CB 0.095 40.993 40.800 0.164 0.000 0.913 134 D HN 0.171 nan 8.370 nan 0.000 0.523 135 D N 0.763 121.162 120.400 -0.001 0.000 2.408 135 D HA 0.053 4.693 4.640 -0.000 0.000 0.243 135 D C 1.041 177.381 176.300 0.066 0.000 1.075 135 D CA -0.314 53.701 54.000 0.025 0.000 0.832 135 D CB 1.483 42.267 40.800 -0.025 0.000 1.162 135 D HN -0.267 nan 8.370 nan 0.000 0.515 136 E N 1.587 121.824 120.200 0.062 0.000 2.160 136 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 136 E C 1.552 178.181 176.600 0.049 0.000 0.991 136 E CA 0.758 57.189 56.400 0.052 0.000 0.810 136 E CB 0.138 29.863 29.700 0.040 0.000 0.742 136 E HN 0.408 nan 8.360 nan 0.000 0.466 137 S N 0.208 115.946 115.700 0.063 0.000 2.419 137 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 137 S C 0.623 175.286 174.600 0.105 0.000 1.019 137 S CA 0.265 58.505 58.200 0.067 0.000 0.982 137 S CB -0.291 62.954 63.200 0.075 0.000 0.789 137 S HN 0.448 nan 8.310 nan 0.000 0.490 138 W N 2.836 124.066 121.300 -0.117 0.000 2.598 138 W HA 0.325 4.985 4.660 -0.000 0.000 0.396 138 W C 1.151 177.578 176.519 -0.153 0.000 1.142 138 W CA -0.591 56.651 57.345 -0.171 0.000 1.568 138 W CB -0.087 29.227 29.460 -0.243 0.000 1.637 138 W HN 0.255 nan 8.180 nan 0.000 0.417 139 A N 6.722 129.275 122.820 -0.446 0.000 1.892 139 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 139 A C -0.336 176.871 177.584 -0.629 0.000 1.188 139 A CA 1.651 53.420 52.037 -0.446 0.000 0.631 139 A CB -1.757 17.034 19.000 -0.349 0.000 0.822 139 A HN 0.494 nan 8.150 nan 0.000 0.447 140 P HA -0.133 nan 4.420 nan 0.000 0.218 140 P C -0.009 176.945 177.300 -0.577 0.000 1.148 140 P CA 1.270 63.788 63.100 -0.969 0.000 0.822 140 P CB -0.150 30.576 31.700 -1.623 0.000 0.784 141 K N -1.254 118.792 120.400 -0.591 0.000 3.077 141 K HA -0.186 4.134 4.320 -0.000 0.000 0.264 141 K C 0.209 176.827 176.600 0.030 0.000 1.008 141 K CA 0.642 56.878 56.287 -0.086 0.000 0.740 141 K CB -2.015 30.481 32.500 -0.008 0.000 1.273 141 K HN 0.414 nan 8.250 nan 0.000 0.477 142 M N -3.781 115.797 119.600 -0.036 0.000 2.603 142 M HA 0.527 5.007 4.480 -0.000 0.000 0.275 142 M C -3.102 173.030 176.300 -0.279 0.000 1.226 142 M CA -2.407 52.704 55.300 -0.315 0.000 0.870 142 M CB 2.259 34.754 32.600 -0.176 0.000 1.716 142 M HN -0.343 nan 8.290 nan 0.000 0.482 143 P HA 0.181 nan 4.420 nan 0.000 0.270 143 P C 0.073 177.225 177.300 -0.246 0.000 1.227 143 P CA -0.336 62.478 63.100 -0.477 0.000 0.788 143 P CB 0.474 31.834 31.700 -0.566 0.000 0.926 144 R N 0.592 120.961 120.500 -0.218 0.000 2.096 144 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 144 R C 1.962 178.178 176.300 -0.141 0.000 1.127 144 R CA 1.336 57.369 56.100 -0.112 0.000 0.968 144 R CB -1.892 28.310 30.300 -0.163 0.000 0.861 144 R HN 0.570 nan 8.270 nan 0.000 0.440 145 C N 0.627 119.778 119.300 -0.248 0.000 2.396 145 C HA -0.128 4.332 4.460 -0.000 0.000 0.281 145 C C 2.861 177.487 174.990 -0.605 0.000 1.208 145 C CA 0.880 59.659 59.018 -0.399 0.000 1.754 145 C CB -1.503 25.839 27.740 -0.663 0.000 2.044 145 C HN 0.527 nan 8.230 nan 0.000 0.449 146 A N -0.289 121.998 122.820 -0.889 0.000 1.958 146 A HA -0.306 4.014 4.320 -0.000 0.000 0.221 146 A C 2.175 179.654 177.584 -0.175 0.000 1.178 146 A CA 2.311 53.977 52.037 -0.619 0.000 0.642 146 A CB -1.288 17.500 19.000 -0.352 0.000 0.816 146 A HN 0.884 nan 8.150 nan 0.000 0.453 147 H N -1.233 117.711 119.070 -0.209 0.000 2.470 147 H HA -0.024 4.532 4.556 -0.000 0.000 0.289 147 H C 1.477 176.750 175.328 -0.093 0.000 1.033 147 H CA 1.244 57.229 56.048 -0.105 0.000 1.331 147 H CB 0.133 29.893 29.762 -0.003 0.000 1.414 147 H HN 0.452 nan 8.280 nan 0.000 0.545 148 N N 0.075 118.677 118.700 -0.163 0.000 2.446 148 N HA -0.036 4.704 4.740 -0.000 0.000 0.179 148 N C 0.267 175.688 175.510 -0.148 0.000 1.054 148 N CA 0.025 52.968 53.050 -0.180 0.000 0.905 148 N CB -0.170 38.257 38.487 -0.100 0.000 0.973 148 N HN 0.157 nan 8.380 nan 0.000 0.448 149 C N -0.377 118.860 119.300 -0.105 0.000 2.665 149 C HA 0.284 4.744 4.460 -0.000 0.000 0.416 149 C C 1.832 176.711 174.990 -0.185 0.000 1.305 149 C CA 0.240 59.230 59.018 -0.047 0.000 1.903 149 C CB -0.036 27.758 27.740 0.089 0.000 2.704 149 C HN 0.572 nan 8.230 nan 0.000 0.629 150 G N 1.261 109.956 108.800 -0.175 0.000 3.342 150 G HA2 0.136 4.096 3.960 -0.000 0.000 0.252 150 G HA3 0.136 4.096 3.960 -0.000 0.000 0.252 150 G C 0.846 175.588 174.900 -0.264 0.000 1.011 150 G CA 0.110 45.057 45.100 -0.254 0.000 0.869 150 G HN 0.680 nan 8.290 nan 0.000 0.514 151 S N 0.436 116.036 115.700 -0.167 0.000 2.578 151 S HA 0.253 4.723 4.470 -0.000 0.000 0.231 151 S C 0.440 175.191 174.600 0.251 0.000 0.994 151 S CA -0.622 57.622 58.200 0.073 0.000 0.956 151 S CB -0.088 63.170 63.200 0.096 0.000 0.870 151 S HN 0.387 nan 8.310 nan 0.000 0.494 152 F N -0.187 119.808 119.950 0.075 0.000 3.080 152 F HA -0.229 4.298 4.527 -0.000 0.000 0.292 152 F C 1.120 176.959 175.800 0.065 0.000 0.891 152 F CA -0.125 57.922 58.000 0.078 0.000 1.086 152 F CB -2.418 36.614 39.000 0.054 0.000 1.095 152 F HN 0.086 nan 8.300 nan 0.000 0.633 153 V N -1.932 118.065 119.914 0.139 0.000 2.535 153 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 153 V C 1.058 177.095 176.094 -0.094 0.000 1.045 153 V CA 1.377 63.662 62.300 -0.026 0.000 1.058 153 V CB -0.238 31.453 31.823 -0.219 0.000 0.689 153 V HN 0.308 nan 8.190 nan 0.000 0.461 154 Y N 0.163 120.518 120.300 0.092 0.000 2.320 154 Y HA 0.550 5.100 4.550 -0.000 0.000 0.324 154 Y C 0.341 176.318 175.900 0.127 0.000 1.190 154 Y CA -0.710 57.451 58.100 0.102 0.000 1.215 154 Y CB 0.844 39.359 38.460 0.093 0.000 1.221 154 Y HN 0.083 nan 8.280 nan 0.000 0.486 155 E N 3.029 123.415 120.200 0.311 0.000 2.316 155 E HA 0.271 4.621 4.350 -0.000 0.000 0.254 155 E C -2.058 174.718 176.600 0.293 0.000 0.902 155 E CA -0.561 55.984 56.400 0.241 0.000 0.801 155 E CB 0.692 30.478 29.700 0.143 0.000 1.270 155 E HN 0.512 nan 8.360 nan 0.000 0.414 156 F N 6.312 126.349 119.950 0.145 0.000 2.404 156 F HA 0.503 5.030 4.527 0.000 0.000 0.354 156 F C -1.451 174.437 175.800 0.146 0.000 1.122 156 F CA -0.660 57.423 58.000 0.139 0.000 1.080 156 F CB 0.526 39.581 39.000 0.091 0.000 1.131 156 F HN 0.388 nan 8.300 nan 0.000 0.471 157 L N 3.070 124.081 121.223 -0.353 0.000 2.376 157 L HA 0.650 4.990 4.340 -0.000 0.000 0.258 157 L C -1.435 175.302 176.870 -0.221 0.000 1.013 157 L CA -1.257 53.471 54.840 -0.187 0.000 0.822 157 L CB 1.884 43.914 42.059 -0.048 0.000 1.388 157 L HN 0.508 nan 8.230 nan 0.000 0.413 158 K N 0.382 120.715 120.400 -0.112 0.000 2.559 158 K HA 0.744 5.064 4.320 -0.000 0.000 0.249 158 K C -1.146 175.405 176.600 -0.083 0.000 0.958 158 K CA -0.104 56.073 56.287 -0.183 0.000 0.901 158 K CB 1.468 33.775 32.500 -0.322 0.000 1.124 158 K HN 0.967 nan 8.250 nan 0.000 0.437 159 T N 0.594 115.157 114.554 0.014 0.000 2.645 159 T HA 0.342 4.692 4.350 -0.000 0.000 0.300 159 T C -0.922 173.825 174.700 0.078 0.000 1.210 159 T CA -0.450 61.655 62.100 0.009 0.000 1.034 159 T CB 1.040 69.886 68.868 -0.037 0.000 1.537 159 T HN 0.622 nan 8.240 nan 0.000 0.492 160 T N 0.770 115.334 114.554 0.016 0.000 2.882 160 T HA 0.426 4.776 4.350 -0.000 0.000 0.287 160 T C -1.957 172.751 174.700 0.015 0.000 1.014 160 T CA -1.158 60.960 62.100 0.031 0.000 1.049 160 T CB 0.697 69.562 68.868 -0.005 0.000 1.001 160 T HN 0.302 nan 8.240 nan 0.000 0.525 161 P HA -0.059 nan 4.420 nan 0.000 0.216 161 P C 1.257 178.518 177.300 -0.066 0.000 1.150 161 P CA 0.925 64.048 63.100 0.038 0.000 0.837 161 P CB 0.071 31.828 31.700 0.096 0.000 0.786 162 E N -0.092 120.081 120.200 -0.044 0.000 2.038 162 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 162 E C 2.159 178.699 176.600 -0.099 0.000 1.000 162 E CA 1.714 58.080 56.400 -0.056 0.000 0.803 162 E CB -1.457 28.221 29.700 -0.035 0.000 0.750 162 E HN 0.130 nan 8.360 nan 0.000 0.448 163 A N 0.488 123.240 122.820 -0.113 0.000 1.883 163 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 163 A C 2.216 179.665 177.584 -0.226 0.000 1.186 163 A CA 2.100 54.052 52.037 -0.141 0.000 0.624 163 A CB -0.557 18.370 19.000 -0.122 0.000 0.822 163 A HN 0.266 nan 8.150 nan 0.000 0.444 164 M N 0.112 119.496 119.600 -0.360 0.000 2.117 164 M HA -0.018 4.462 4.480 -0.000 0.000 0.262 164 M C 2.185 178.246 176.300 -0.397 0.000 1.065 164 M CA 1.683 56.653 55.300 -0.551 0.000 1.114 164 M CB -0.674 31.279 32.600 -1.077 0.000 1.361 164 M HN 0.390 nan 8.290 nan 0.000 0.408 165 A N -0.158 122.505 122.820 -0.262 0.000 1.908 165 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 165 A C 2.282 179.786 177.584 -0.133 0.000 1.181 165 A CA 2.224 54.169 52.037 -0.154 0.000 0.627 165 A CB -0.899 18.053 19.000 -0.079 0.000 0.818 165 A HN 0.613 nan 8.150 nan 0.000 0.445 166 K N -0.220 120.104 120.400 -0.127 0.000 2.026 166 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 166 K C 2.199 178.733 176.600 -0.111 0.000 1.048 166 K CA 1.779 58.008 56.287 -0.096 0.000 0.929 166 K CB -0.214 32.236 32.500 -0.083 0.000 0.713 166 K HN 0.450 nan 8.250 nan 0.000 0.439 167 K N 0.435 120.740 120.400 -0.160 0.000 2.026 167 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 167 K C 1.958 178.457 176.600 -0.168 0.000 1.048 167 K CA 1.494 57.683 56.287 -0.164 0.000 0.929 167 K CB -0.041 32.328 32.500 -0.218 0.000 0.713 167 K HN -0.002 nan 8.250 nan 0.000 0.439 168 V N 1.609 121.378 119.914 -0.242 0.000 2.282 168 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 168 V C 2.386 178.437 176.094 -0.072 0.000 1.057 168 V CA 2.356 64.534 62.300 -0.204 0.000 1.032 168 V CB -0.538 31.141 31.823 -0.240 0.000 0.645 168 V HN 0.510 nan 8.190 nan 0.000 0.447 169 E N 0.012 120.175 120.200 -0.061 0.000 2.047 169 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 169 E C 2.185 178.776 176.600 -0.016 0.000 0.987 169 E CA 1.518 57.904 56.400 -0.022 0.000 0.799 169 E CB -0.109 29.578 29.700 -0.022 0.000 0.752 169 E HN 0.725 nan 8.360 nan 0.000 0.449 170 E N 0.396 120.577 120.200 -0.032 0.000 2.038 170 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 170 E C 1.770 178.366 176.600 -0.007 0.000 1.000 170 E CA 1.438 57.826 56.400 -0.021 0.000 0.803 170 E CB -0.063 29.618 29.700 -0.031 0.000 0.750 170 E HN 0.370 nan 8.360 nan 0.000 0.448 171 E N -0.464 119.728 120.200 -0.013 0.000 2.489 171 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 171 E C 0.655 177.278 176.600 0.039 0.000 1.057 171 E CA 0.199 56.605 56.400 0.010 0.000 0.866 171 E CB 0.549 30.248 29.700 -0.003 0.000 0.916 171 E HN 0.362 nan 8.360 nan 0.000 0.500 172 G N 2.108 110.931 108.800 0.038 0.000 2.283 172 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 172 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 172 G C 0.263 175.228 174.900 0.108 0.000 1.029 172 G CA 0.071 45.214 45.100 0.071 0.000 0.840 172 G HN 0.201 nan 8.290 nan 0.000 0.505 173 L N -0.772 120.507 121.223 0.094 0.000 2.483 173 L HA 0.392 4.732 4.340 -0.000 0.000 0.276 173 L C 0.887 177.911 176.870 0.257 0.000 1.213 173 L CA 0.545 55.485 54.840 0.166 0.000 0.843 173 L CB 0.303 42.417 42.059 0.091 0.000 1.107 173 L HN 0.356 nan 8.230 nan 0.000 0.487 174 E N 0.646 121.032 120.200 0.311 0.000 2.410 174 E HA 0.660 5.010 4.350 -0.000 0.000 0.269 174 E C -1.253 175.517 176.600 0.285 0.000 0.937 174 E CA -0.809 55.758 56.400 0.279 0.000 0.793 174 E CB 2.770 32.606 29.700 0.226 0.000 1.314 174 E HN 0.399 nan 8.360 nan 0.000 0.447 175 V N -1.893 118.135 119.914 0.188 0.000 3.074 175 V HA 0.607 4.727 4.120 -0.000 0.000 0.314 175 V C -0.358 175.838 176.094 0.170 0.000 1.117 175 V CA -1.008 61.374 62.300 0.138 0.000 1.014 175 V CB 1.316 33.116 31.823 -0.039 0.000 1.057 175 V HN 0.590 nan 8.190 nan 0.000 0.438 176 I N 1.648 122.329 120.570 0.185 0.000 2.474 176 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 176 I C 0.656 176.943 176.117 0.285 0.000 1.048 176 I CA -0.457 60.960 61.300 0.195 0.000 1.383 176 I CB 0.924 39.050 38.000 0.209 0.000 1.412 176 I HN 0.839 nan 8.210 nan 0.000 0.531 177 K N 3.710 124.220 120.400 0.184 0.000 3.257 177 K HA -0.178 4.142 4.320 -0.000 0.000 0.270 177 K C -2.103 174.573 176.600 0.127 0.000 0.984 177 K CA -0.226 56.133 56.287 0.119 0.000 0.739 177 K CB -1.120 31.393 32.500 0.022 0.000 1.351 177 K HN 0.486 nan 8.250 nan 0.000 0.463 178 P HA -0.281 nan 4.420 nan 0.000 0.216 178 P C 1.411 178.756 177.300 0.075 0.000 1.153 178 P CA 1.552 64.711 63.100 0.098 0.000 0.858 178 P CB 0.043 31.798 31.700 0.092 0.000 0.789 179 E N 0.505 120.738 120.200 0.056 0.000 2.233 179 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 179 E C 1.787 178.403 176.600 0.027 0.000 1.004 179 E CA 1.301 57.723 56.400 0.037 0.000 0.819 179 E CB -1.421 28.293 29.700 0.025 0.000 0.738 179 E HN 0.311 nan 8.360 nan 0.000 0.478 180 L N 0.092 121.330 121.223 0.025 0.000 2.275 180 L HA 0.021 4.361 4.340 -0.000 0.000 0.215 180 L C 1.840 178.731 176.870 0.034 0.000 1.119 180 L CA 0.862 55.708 54.840 0.009 0.000 0.790 180 L CB -0.717 41.323 42.059 -0.032 0.000 0.919 180 L HN 0.437 nan 8.230 nan 0.000 0.443 181 G N 0.135 108.969 108.800 0.057 0.000 2.143 181 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 181 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 181 G C 0.933 175.876 174.900 0.071 0.000 0.991 181 G CA 0.728 45.863 45.100 0.059 0.000 0.689 181 G HN 0.404 nan 8.290 nan 0.000 0.522 182 T N -2.001 112.614 114.554 0.101 0.000 3.023 182 T HA 0.208 4.558 4.350 -0.000 0.000 0.266 182 T C 1.053 175.805 174.700 0.086 0.000 1.093 182 T CA 1.247 63.414 62.100 0.112 0.000 1.129 182 T CB -0.157 68.837 68.868 0.209 0.000 0.899 182 T HN 0.976 nan 8.240 nan 0.000 0.491 183 K N 1.209 121.656 120.400 0.079 0.000 4.326 183 K HA -0.093 4.227 4.320 -0.000 0.000 0.299 183 K C -2.798 173.801 176.600 -0.002 0.000 1.005 183 K CA -0.123 56.193 56.287 0.048 0.000 0.935 183 K CB -1.405 31.137 32.500 0.071 0.000 1.551 183 K HN 0.382 nan 8.250 nan 0.000 0.438 184 P HA -0.083 nan 4.420 nan 0.000 0.267 184 P C 0.283 177.456 177.300 -0.212 0.000 1.200 184 P CA 0.060 63.059 63.100 -0.168 0.000 0.772 184 P CB 0.481 32.030 31.700 -0.251 0.000 0.855 185 R N 0.749 121.197 120.500 -0.088 0.000 2.393 185 R HA 0.247 4.587 4.340 -0.000 0.000 0.244 185 R C -0.717 175.651 176.300 0.113 0.000 0.920 185 R CA -0.072 56.078 56.100 0.083 0.000 1.076 185 R CB -0.085 30.240 30.300 0.041 0.000 1.119 185 R HN 0.126 nan 8.270 nan 0.000 0.524 186 V N 2.445 122.295 119.914 -0.106 0.000 2.347 186 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 186 V C -0.985 174.923 176.094 -0.311 0.000 1.021 186 V CA -0.691 61.557 62.300 -0.086 0.000 0.847 186 V CB 0.467 32.236 31.823 -0.091 0.000 0.990 186 V HN 0.092 nan 8.190 nan 0.000 0.444 187 Y N 3.712 123.890 120.300 -0.203 0.000 2.496 187 Y HA 0.674 5.224 4.550 -0.000 0.000 0.331 187 Y C -0.422 175.206 175.900 -0.453 0.000 1.140 187 Y CA -0.920 57.064 58.100 -0.193 0.000 1.166 187 Y CB 1.500 39.936 38.460 -0.041 0.000 1.249 187 Y HN 0.500 nan 8.280 nan 0.000 0.479 188 Y N 0.555 120.973 120.300 0.197 0.000 2.409 188 Y HA 0.436 4.986 4.550 -0.000 0.000 0.343 188 Y C -0.203 175.764 175.900 0.112 0.000 0.973 188 Y CA -1.299 56.863 58.100 0.104 0.000 1.064 188 Y CB 1.933 40.421 38.460 0.047 0.000 1.207 188 Y HN 0.349 nan 8.280 nan 0.000 0.452 189 K N 2.613 123.138 120.400 0.209 0.000 2.182 189 K HA 0.316 4.636 4.320 -0.000 0.000 0.262 189 K C -0.346 176.335 176.600 0.136 0.000 0.957 189 K CA -0.378 56.002 56.287 0.155 0.000 0.842 189 K CB 0.545 33.106 32.500 0.102 0.000 1.099 189 K HN 0.824 nan 8.250 nan 0.000 0.438 190 N N 2.829 121.621 118.700 0.154 0.000 2.740 190 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 190 N C 0.387 175.813 175.510 -0.140 0.000 1.062 190 N CA 0.409 53.484 53.050 0.043 0.000 0.704 190 N CB -0.898 37.562 38.487 -0.045 0.000 0.968 190 N HN 0.540 nan 8.380 nan 0.000 0.547 191 L N 0.462 121.726 121.223 0.069 0.000 2.275 191 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 191 L C 2.268 179.164 176.870 0.044 0.000 1.119 191 L CA 1.521 56.394 54.840 0.055 0.000 0.790 191 L CB -0.623 41.515 42.059 0.131 0.000 0.919 191 L HN 0.449 nan 8.230 nan 0.000 0.443 192 Y N -1.928 118.443 120.300 0.117 0.000 2.256 192 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 192 Y C 2.297 178.260 175.900 0.105 0.000 1.155 192 Y CA 0.872 59.034 58.100 0.103 0.000 1.203 192 Y CB -0.987 37.526 38.460 0.090 0.000 0.980 192 Y HN -0.024 nan 8.280 nan 0.000 0.530 193 R N -0.083 120.031 120.500 -0.643 0.000 2.117 193 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 193 R C 2.016 178.285 176.300 -0.052 0.000 1.143 193 R CA 1.764 57.649 56.100 -0.358 0.000 0.968 193 R CB -1.132 28.930 30.300 -0.398 0.000 0.863 193 R HN 0.551 nan 8.270 nan 0.000 0.444 194 F N 1.063 120.922 119.950 -0.153 0.000 2.274 194 F HA 0.049 4.576 4.527 -0.000 0.000 0.288 194 F C 1.914 177.682 175.800 -0.053 0.000 1.069 194 F CA 0.833 58.772 58.000 -0.103 0.000 1.343 194 F CB 0.255 39.178 39.000 -0.128 0.000 1.089 194 F HN -0.052 nan 8.300 nan 0.000 0.517 195 E N -0.200 120.076 120.200 0.127 0.000 2.318 195 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 195 E C 0.472 177.095 176.600 0.039 0.000 0.998 195 E CA 0.330 56.772 56.400 0.070 0.000 0.859 195 E CB 0.277 30.061 29.700 0.138 0.000 0.812 195 E HN 0.134 nan 8.360 nan 0.000 0.492 196 K N 0.591 121.042 120.400 0.085 0.000 2.450 196 K HA 0.391 4.711 4.320 -0.000 0.000 0.248 196 K C 0.101 176.741 176.600 0.065 0.000 1.056 196 K CA -0.597 55.750 56.287 0.100 0.000 0.974 196 K CB 0.571 33.182 32.500 0.186 0.000 1.334 196 K HN -0.108 nan 8.250 nan 0.000 0.516 197 N N -0.461 118.278 118.700 0.066 0.000 2.697 197 N HA 0.397 5.137 4.740 -0.000 0.000 0.272 197 N C -1.133 174.421 175.510 0.074 0.000 1.381 197 N CA -0.439 52.608 53.050 -0.006 0.000 0.797 197 N CB 1.834 40.253 38.487 -0.114 0.000 1.523 197 N HN 0.473 nan 8.380 nan 0.000 0.518 198 Y N -2.566 117.724 120.300 -0.016 0.000 2.669 198 Y HA 0.799 5.349 4.550 -0.000 0.000 0.335 198 Y C -1.081 174.792 175.900 -0.044 0.000 1.116 198 Y CA -1.166 56.923 58.100 -0.019 0.000 1.081 198 Y CB 0.793 39.245 38.460 -0.013 0.000 1.297 198 Y HN 0.182 nan 8.280 nan 0.000 0.484 199 V N 1.045 121.111 119.914 0.253 0.000 2.709 199 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 199 V C -1.101 175.034 176.094 0.068 0.000 1.062 199 V CA 0.195 62.582 62.300 0.146 0.000 0.901 199 V CB 1.688 33.614 31.823 0.171 0.000 1.003 199 V HN 1.212 nan 8.190 nan 0.000 0.425 200 T N 4.192 118.671 114.554 -0.125 0.000 2.816 200 T HA 0.952 5.302 4.350 -0.000 0.000 0.299 200 T C -0.849 173.473 174.700 -0.629 0.000 1.230 200 T CA 0.285 62.021 62.100 -0.606 0.000 1.007 200 T CB 1.768 70.401 68.868 -0.392 0.000 1.289 200 T HN 2.035 nan 8.240 nan 0.000 0.508 201 A N 0.109 122.391 122.820 -0.898 0.000 2.515 201 A HA 0.777 5.097 4.320 -0.000 0.000 0.292 201 A C -0.686 176.653 177.584 -0.409 0.000 1.065 201 A CA -0.292 51.450 52.037 -0.491 0.000 0.641 201 A CB 0.574 19.468 19.000 -0.177 0.000 1.306 201 A HN 1.369 nan 8.150 nan 0.000 0.441 202 G N 0.046 108.697 108.800 -0.249 0.000 2.626 202 G HA2 0.601 4.561 3.960 -0.000 0.000 0.304 202 G HA3 0.601 4.561 3.960 -0.000 0.000 0.304 202 G C -1.231 173.736 174.900 0.112 0.000 1.385 202 G CA -0.332 44.709 45.100 -0.098 0.000 0.957 202 G HN 0.507 nan 8.290 nan 0.000 0.504 203 I N 2.073 122.742 120.570 0.165 0.000 2.353 203 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 203 I C 0.146 176.382 176.117 0.199 0.000 0.992 203 I CA -0.326 61.073 61.300 0.164 0.000 1.268 203 I CB 1.484 39.593 38.000 0.180 0.000 1.387 203 I HN 0.225 nan 8.210 nan 0.000 0.478 204 L N 6.288 127.592 121.223 0.134 0.000 2.342 204 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 204 L C -0.878 176.006 176.870 0.023 0.000 1.008 204 L CA -1.008 53.893 54.840 0.101 0.000 0.818 204 L CB 2.069 44.145 42.059 0.027 0.000 1.296 204 L HN 0.155 nan 8.230 nan 0.000 0.427 205 V N 1.920 121.848 119.914 0.024 0.000 2.443 205 V HA 0.240 4.360 4.120 -0.000 0.000 0.293 205 V C -0.185 175.895 176.094 -0.024 0.000 1.021 205 V CA -0.409 61.843 62.300 -0.081 0.000 0.848 205 V CB 1.306 32.961 31.823 -0.279 0.000 0.998 205 V HN 0.891 nan 8.190 nan 0.000 0.424 206 Q N 3.531 123.308 119.800 -0.038 0.000 2.451 206 Q HA -0.268 4.071 4.340 -0.000 0.000 0.305 206 Q C 1.265 177.256 176.000 -0.015 0.000 1.345 206 Q CA 0.854 56.644 55.803 -0.023 0.000 0.854 206 Q CB -1.271 27.458 28.738 -0.014 0.000 1.162 206 Q HN 1.603 nan 8.270 nan 0.000 0.440 207 G N -0.929 107.853 108.800 -0.031 0.000 2.205 207 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.261 207 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.261 207 G C -0.156 174.724 174.900 -0.033 0.000 0.980 207 G CA 0.397 45.468 45.100 -0.048 0.000 0.632 207 G HN 0.466 nan 8.290 nan 0.000 0.533 208 D N -0.426 119.984 120.400 0.017 0.000 2.433 208 D HA 0.476 5.115 4.640 -0.000 0.000 0.236 208 D C 0.472 176.841 176.300 0.115 0.000 1.026 208 D CA -0.286 53.748 54.000 0.057 0.000 0.884 208 D CB 1.526 42.370 40.800 0.074 0.000 1.384 208 D HN 0.150 nan 8.370 nan 0.000 0.477 209 C N 1.783 121.164 119.300 0.134 0.000 2.590 209 C HA 0.054 4.514 4.460 -0.000 0.000 0.411 209 C C 0.425 175.537 174.990 0.204 0.000 1.420 209 C CA -0.297 58.829 59.018 0.180 0.000 1.643 209 C CB -1.651 26.196 27.740 0.179 0.000 2.528 209 C HN 0.349 nan 8.230 nan 0.000 0.606 210 F N 3.596 123.585 119.950 0.064 0.000 2.404 210 F HA 0.379 4.906 4.527 -0.000 0.000 0.354 210 F C 0.337 176.170 175.800 0.054 0.000 1.122 210 F CA -0.488 57.542 58.000 0.051 0.000 1.080 210 F CB 0.455 39.480 39.000 0.042 0.000 1.131 210 F HN 0.684 nan 8.300 nan 0.000 0.471 211 E N 3.653 123.512 120.200 -0.568 0.000 2.277 211 E HA 0.476 4.826 4.350 -0.000 0.000 0.274 211 E C 0.789 177.031 176.600 -0.597 0.000 1.022 211 E CA 0.202 56.360 56.400 -0.404 0.000 0.853 211 E CB 1.100 30.661 29.700 -0.233 0.000 1.086 211 E HN 0.964 nan 8.360 nan 0.000 0.397 212 G N 2.254 110.907 108.800 -0.246 0.000 2.148 212 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 212 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 212 G C 0.213 175.113 174.900 -0.001 0.000 0.981 212 G CA 0.088 45.102 45.100 -0.143 0.000 0.670 212 G HN 0.794 nan 8.290 nan 0.000 0.528 213 A N 0.132 123.015 122.820 0.106 0.000 2.450 213 A HA 0.573 4.893 4.320 -0.000 0.000 0.255 213 A C 0.669 178.333 177.584 0.133 0.000 1.096 213 A CA 0.292 52.501 52.037 0.287 0.000 0.778 213 A CB 0.321 19.556 19.000 0.392 0.000 1.031 213 A HN 0.416 nan 8.150 nan 0.000 0.494 214 K N 1.732 122.199 120.400 0.112 0.000 2.312 214 K HA 0.437 4.757 4.320 -0.000 0.000 0.287 214 K C -0.979 175.634 176.600 0.023 0.000 1.062 214 K CA -0.171 56.153 56.287 0.061 0.000 0.934 214 K CB 1.102 33.637 32.500 0.059 0.000 1.027 214 K HN 0.431 nan 8.250 nan 0.000 0.478 215 V N 3.486 123.396 119.914 -0.006 0.000 2.604 215 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 215 V C -0.351 175.787 176.094 0.074 0.000 1.043 215 V CA -0.987 61.267 62.300 -0.077 0.000 0.888 215 V CB 1.882 33.439 31.823 -0.444 0.000 0.995 215 V HN 0.411 nan 8.190 nan 0.000 0.429 216 V N 5.144 125.072 119.914 0.023 0.000 2.656 216 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 216 V C -0.779 175.234 176.094 -0.136 0.000 1.051 216 V CA -0.637 61.630 62.300 -0.054 0.000 0.893 216 V CB 2.013 33.812 31.823 -0.041 0.000 0.999 216 V HN 0.686 nan 8.190 nan 0.000 0.426 217 L N 5.290 126.270 121.223 -0.405 0.000 2.296 217 L HA 0.647 4.987 4.340 -0.000 0.000 0.286 217 L C -0.310 176.474 176.870 -0.144 0.000 1.023 217 L CA 0.208 54.837 54.840 -0.351 0.000 0.812 217 L CB 1.062 42.620 42.059 -0.835 0.000 1.223 217 L HN 0.623 nan 8.230 nan 0.000 0.421 218 K N 2.654 123.057 120.400 0.005 0.000 2.385 218 K HA 0.764 5.084 4.320 -0.000 0.000 0.248 218 K C -1.175 175.472 176.600 0.078 0.000 0.955 218 K CA -0.750 55.553 56.287 0.027 0.000 0.816 218 K CB 2.149 34.649 32.500 -0.000 0.000 1.250 218 K HN 0.645 nan 8.250 nan 0.000 0.434 219 S N -0.402 115.296 115.700 -0.002 0.000 2.677 219 S HA 0.545 5.015 4.470 -0.000 0.000 0.283 219 S C 0.592 175.128 174.600 -0.107 0.000 1.159 219 S CA -0.060 58.059 58.200 -0.136 0.000 1.001 219 S CB 1.387 64.412 63.200 -0.291 0.000 1.032 219 S HN 0.946 nan 8.310 nan 0.000 0.487 220 G N 1.911 110.647 108.800 -0.106 0.000 2.184 220 G HA2 0.071 4.031 3.960 -0.000 0.000 0.264 220 G HA3 0.071 4.031 3.960 -0.000 0.000 0.264 220 G C 1.284 176.155 174.900 -0.049 0.000 0.975 220 G CA 0.870 45.925 45.100 -0.075 0.000 0.642 220 G HN 2.489 nan 8.290 nan 0.000 0.536 221 G N -0.969 107.807 108.800 -0.041 0.000 2.231 221 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.206 221 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.206 221 G C 0.230 175.115 174.900 -0.025 0.000 0.996 221 G CA 0.829 45.912 45.100 -0.028 0.000 0.645 221 G HN 1.757 nan 8.290 nan 0.000 0.498 222 K N 1.073 121.456 120.400 -0.028 0.000 2.159 222 K HA 0.666 4.986 4.320 -0.000 0.000 0.266 222 K C -0.053 176.530 176.600 -0.028 0.000 0.975 222 K CA -0.716 55.555 56.287 -0.026 0.000 0.865 222 K CB 2.203 34.688 32.500 -0.025 0.000 1.087 222 K HN 0.193 nan 8.250 nan 0.000 0.446 223 E N 2.559 122.738 120.200 -0.034 0.000 2.480 223 E HA -0.058 4.292 4.350 -0.000 0.000 0.258 223 E C -0.103 176.462 176.600 -0.058 0.000 0.984 223 E CA -0.192 56.176 56.400 -0.053 0.000 0.930 223 E CB 0.688 30.356 29.700 -0.053 0.000 0.936 223 E HN 0.567 nan 8.360 nan 0.000 0.466 224 V N 3.677 123.541 119.914 -0.083 0.000 3.379 224 V HA 0.329 4.449 4.120 -0.000 0.000 0.249 224 V C 0.334 176.338 176.094 -0.150 0.000 1.184 224 V CA 0.911 63.168 62.300 -0.072 0.000 1.106 224 V CB 0.360 32.188 31.823 0.009 0.000 0.826 224 V HN 0.746 nan 8.190 nan 0.000 0.465 225 A N -0.189 122.462 122.820 -0.283 0.000 2.601 225 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 225 A C -0.768 176.568 177.584 -0.412 0.000 1.075 225 A CA 0.224 52.047 52.037 -0.357 0.000 0.671 225 A CB 1.663 20.346 19.000 -0.528 0.000 1.277 225 A HN 0.474 nan 8.150 nan 0.000 0.417 226 S N -0.604 115.010 115.700 -0.142 0.000 2.547 226 S HA 1.004 5.474 4.470 -0.000 0.000 0.270 226 S C -0.567 174.191 174.600 0.264 0.000 1.150 226 S CA 0.005 58.233 58.200 0.046 0.000 0.850 226 S CB 1.317 64.521 63.200 0.007 0.000 1.118 226 S HN 2.667 nan 8.310 nan 0.000 0.461 227 A N 1.101 124.093 122.820 0.287 0.000 2.540 227 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 227 A C -1.810 175.837 177.584 0.104 0.000 1.083 227 A CA -0.907 51.249 52.037 0.198 0.000 0.650 227 A CB 1.102 20.242 19.000 0.233 0.000 1.292 227 A HN 0.829 nan 8.150 nan 0.000 0.435 228 E N 1.027 121.271 120.200 0.074 0.000 2.210 228 E HA 0.497 4.847 4.350 -0.000 0.000 0.266 228 E C -0.448 176.184 176.600 0.053 0.000 0.883 228 E CA -0.665 55.766 56.400 0.053 0.000 0.761 228 E CB 1.917 31.640 29.700 0.037 0.000 1.156 228 E HN 0.808 nan 8.360 nan 0.000 0.412 229 T N 0.902 115.495 114.554 0.065 0.000 2.946 229 T HA 0.004 4.354 4.350 -0.000 0.000 0.311 229 T C 0.505 175.216 174.700 0.018 0.000 1.063 229 T CA -0.742 61.403 62.100 0.074 0.000 1.139 229 T CB 0.294 69.232 68.868 0.116 0.000 0.994 229 T HN 0.507 nan 8.240 nan 0.000 0.547 230 N N 1.719 120.421 118.700 0.005 0.000 2.374 230 N HA 0.152 4.892 4.740 -0.000 0.000 0.284 230 N C 0.803 176.287 175.510 -0.044 0.000 1.280 230 N CA -1.268 51.778 53.050 -0.007 0.000 0.963 230 N CB -0.297 38.169 38.487 -0.035 0.000 1.141 230 N HN 0.717 nan 8.380 nan 0.000 0.565 231 F N -2.982 116.884 119.950 -0.140 0.000 2.722 231 F HA 0.303 4.830 4.527 -0.000 0.000 0.298 231 F C 0.825 176.466 175.800 -0.265 0.000 1.175 231 F CA -0.025 57.831 58.000 -0.239 0.000 1.462 231 F CB -0.634 38.167 39.000 -0.333 0.000 1.111 231 F HN 0.251 nan 8.300 nan 0.000 0.592 232 F N 0.900 120.531 119.950 -0.532 0.000 2.664 232 F HA 0.396 4.923 4.527 -0.000 0.000 0.303 232 F C 1.859 177.580 175.800 -0.133 0.000 1.092 232 F CA 0.187 57.970 58.000 -0.362 0.000 1.305 232 F CB 0.393 39.096 39.000 -0.494 0.000 1.054 232 F HN 0.190 nan 8.300 nan 0.000 0.565 233 G N 1.125 109.956 108.800 0.052 0.000 2.168 233 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 233 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 233 G C -0.035 174.918 174.900 0.090 0.000 0.997 233 G CA 0.021 45.185 45.100 0.108 0.000 0.708 233 G HN 0.425 nan 8.290 nan 0.000 0.520 234 E N -0.883 119.324 120.200 0.011 0.000 2.227 234 E HA 0.733 5.083 4.350 -0.000 0.000 0.268 234 E C -0.091 176.485 176.600 -0.041 0.000 0.990 234 E CA -0.698 55.649 56.400 -0.089 0.000 0.856 234 E CB 1.218 30.795 29.700 -0.206 0.000 1.159 234 E HN 0.581 nan 8.360 nan 0.000 0.401 235 F N -0.960 118.860 119.950 -0.217 0.000 2.626 235 F HA 0.666 5.193 4.527 0.000 0.000 0.311 235 F C -1.211 174.335 175.800 -0.423 0.000 1.088 235 F CA -1.166 56.635 58.000 -0.332 0.000 0.949 235 F CB 1.630 40.380 39.000 -0.417 0.000 1.322 235 F HN 0.222 nan 8.300 nan 0.000 0.461 236 K N 3.015 123.163 120.400 -0.419 0.000 2.656 236 K HA 0.427 4.747 4.320 -0.000 0.000 0.253 236 K C -2.401 174.076 176.600 -0.204 0.000 1.002 236 K CA -0.418 55.616 56.287 -0.420 0.000 0.880 236 K CB 1.087 33.354 32.500 -0.388 0.000 1.232 236 K HN 0.769 nan 8.250 nan 0.000 0.456 237 F N 3.361 123.392 119.950 0.135 0.000 2.335 237 F HA 0.216 4.743 4.527 0.000 0.000 0.365 237 F C 0.830 176.670 175.800 0.067 0.000 1.122 237 F CA -0.737 57.316 58.000 0.090 0.000 1.151 237 F CB 0.858 39.911 39.000 0.089 0.000 1.282 237 F HN 0.475 nan 8.300 nan 0.000 0.513 238 D N 1.906 122.431 120.400 0.208 0.000 2.529 238 D HA 0.493 5.133 4.640 -0.000 0.000 0.273 238 D C 0.438 176.786 176.300 0.080 0.000 1.197 238 D CA 0.339 54.456 54.000 0.194 0.000 1.070 238 D CB 1.570 42.502 40.800 0.220 0.000 1.134 238 D HN 0.597 nan 8.370 nan 0.000 0.590 239 A N 0.019 122.925 122.820 0.143 0.000 2.822 239 A HA -0.195 4.125 4.320 -0.000 0.000 0.287 239 A C -0.137 177.483 177.584 0.059 0.000 1.479 239 A CA 0.686 52.766 52.037 0.071 0.000 0.779 239 A CB -2.282 16.569 19.000 -0.248 0.000 1.022 239 A HN 0.365 nan 8.150 nan 0.000 0.532 240 L N 0.561 121.824 121.223 0.066 0.000 2.312 240 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 240 L C 0.387 177.323 176.870 0.110 0.000 1.070 240 L CA -0.867 53.996 54.840 0.038 0.000 0.805 240 L CB 0.871 42.842 42.059 -0.147 0.000 1.174 240 L HN 0.302 nan 8.230 nan 0.000 0.434 241 D N 1.490 122.000 120.400 0.183 0.000 2.348 241 D HA 0.162 4.802 4.640 -0.000 0.000 0.249 241 D C -0.116 176.303 176.300 0.198 0.000 1.110 241 D CA -0.410 53.683 54.000 0.154 0.000 0.967 241 D CB 0.816 41.690 40.800 0.125 0.000 1.139 241 D HN 0.389 nan 8.370 nan 0.000 0.466 242 N N -0.116 118.657 118.700 0.120 0.000 2.416 242 N HA 0.394 5.134 4.740 -0.000 0.000 0.246 242 N C 0.632 176.199 175.510 0.095 0.000 1.260 242 N CA 0.397 53.512 53.050 0.109 0.000 0.897 242 N CB 0.919 39.437 38.487 0.051 0.000 1.110 242 N HN 0.630 nan 8.380 nan 0.000 0.439 243 G N -0.387 108.465 108.800 0.087 0.000 2.369 243 G HA2 0.030 3.990 3.960 -0.000 0.000 0.295 243 G HA3 0.030 3.990 3.960 -0.000 0.000 0.295 243 G C -1.637 173.242 174.900 -0.036 0.000 1.298 243 G CA -0.815 44.260 45.100 -0.042 0.000 0.940 243 G HN 0.602 nan 8.290 nan 0.000 0.536 244 E N -0.779 119.311 120.200 -0.183 0.000 2.214 244 E HA 0.736 5.086 4.350 -0.000 0.000 0.274 244 E C -1.240 175.193 176.600 -0.279 0.000 0.977 244 E CA -0.757 55.589 56.400 -0.090 0.000 0.827 244 E CB 1.157 30.822 29.700 -0.058 0.000 1.130 244 E HN 0.481 nan 8.360 nan 0.000 0.394 245 Y N 0.517 120.828 120.300 0.019 0.000 2.609 245 Y HA 0.409 4.959 4.550 -0.000 0.000 0.342 245 Y C -0.392 175.525 175.900 0.029 0.000 1.058 245 Y CA -0.896 57.216 58.100 0.020 0.000 1.055 245 Y CB 2.622 41.104 38.460 0.035 0.000 1.292 245 Y HN 0.359 nan 8.280 nan 0.000 0.476 246 T N 1.754 116.427 114.554 0.198 0.000 2.841 246 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 246 T C -1.223 173.551 174.700 0.124 0.000 0.991 246 T CA -0.616 61.556 62.100 0.120 0.000 0.966 246 T CB 1.127 70.028 68.868 0.054 0.000 0.962 246 T HN 0.312 nan 8.240 nan 0.000 0.438 247 V N 4.170 124.169 119.914 0.142 0.000 2.370 247 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 247 V C 0.044 176.203 176.094 0.108 0.000 1.029 247 V CA -0.664 61.727 62.300 0.152 0.000 0.870 247 V CB 1.297 33.271 31.823 0.251 0.000 0.984 247 V HN 0.832 nan 8.190 nan 0.000 0.451 248 E N 5.411 125.647 120.200 0.060 0.000 2.171 248 E HA 0.640 4.990 4.350 -0.000 0.000 0.271 248 E C -1.137 175.488 176.600 0.042 0.000 0.916 248 E CA -0.528 55.903 56.400 0.052 0.000 0.774 248 E CB 2.654 32.367 29.700 0.022 0.000 1.128 248 E HN 0.526 nan 8.360 nan 0.000 0.403 249 I N 1.895 122.520 120.570 0.092 0.000 2.569 249 I HA 0.292 4.462 4.170 -0.000 0.000 0.296 249 I C -0.684 175.481 176.117 0.079 0.000 1.028 249 I CA -0.627 60.715 61.300 0.070 0.000 1.082 249 I CB 1.913 39.975 38.000 0.103 0.000 1.264 249 I HN 0.435 nan 8.210 nan 0.000 0.429 250 D N 5.690 126.127 120.400 0.062 0.000 2.575 250 D HA 0.628 5.268 4.640 -0.000 0.000 0.250 250 D C -1.606 174.739 176.300 0.075 0.000 1.279 250 D CA -0.191 53.843 54.000 0.058 0.000 0.925 250 D CB 2.107 42.936 40.800 0.049 0.000 1.261 250 D HN 0.643 nan 8.370 nan 0.000 0.567 251 A N 3.486 126.316 122.820 0.017 0.000 2.398 251 A HA 0.512 4.832 4.320 -0.000 0.000 0.301 251 A C 0.224 177.690 177.584 -0.197 0.000 1.041 251 A CA -0.448 51.557 52.037 -0.054 0.000 0.711 251 A CB 1.185 20.035 19.000 -0.249 0.000 1.240 251 A HN 0.580 nan 8.150 nan 0.000 0.420 252 D N 1.338 121.657 120.400 -0.134 0.000 2.911 252 D HA -0.238 4.402 4.640 -0.000 0.000 0.227 252 D C 1.178 177.447 176.300 -0.051 0.000 1.164 252 D CA 2.610 56.545 54.000 -0.107 0.000 0.782 252 D CB -1.075 39.580 40.800 -0.241 0.000 1.094 252 D HN 2.094 nan 8.370 nan 0.000 0.425 253 G N -0.197 108.593 108.800 -0.016 0.000 2.184 253 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.264 253 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.264 253 G C 0.314 175.208 174.900 -0.011 0.000 0.975 253 G CA 0.839 45.937 45.100 -0.003 0.000 0.642 253 G HN 0.444 nan 8.290 nan 0.000 0.536 254 K N 1.390 121.769 120.400 -0.035 0.000 2.234 254 K HA 0.531 4.851 4.320 -0.000 0.000 0.282 254 K C 0.481 177.088 176.600 0.011 0.000 1.039 254 K CA 0.332 56.606 56.287 -0.022 0.000 0.928 254 K CB 1.166 33.633 32.500 -0.056 0.000 1.039 254 K HN 0.402 nan 8.250 nan 0.000 0.470 255 S N 2.258 117.983 115.700 0.040 0.000 2.621 255 S HA 0.516 4.986 4.470 -0.000 0.000 0.302 255 S C -1.163 173.524 174.600 0.145 0.000 1.093 255 S CA -0.814 57.430 58.200 0.073 0.000 1.017 255 S CB 1.026 64.250 63.200 0.041 0.000 1.077 255 S HN 0.626 nan 8.310 nan 0.000 0.517 256 Y N 0.757 121.060 120.300 0.006 0.000 2.519 256 Y HA 0.576 5.126 4.550 -0.000 0.000 0.336 256 Y C -1.046 174.868 175.900 0.023 0.000 1.089 256 Y CA -0.138 57.973 58.100 0.018 0.000 1.025 256 Y CB 1.893 40.370 38.460 0.030 0.000 1.318 256 Y HN 1.200 nan 8.280 nan 0.000 0.452 257 S N 3.843 119.296 115.700 -0.413 0.000 2.537 257 S HA 0.762 5.232 4.470 -0.000 0.000 0.270 257 S C -1.980 172.414 174.600 -0.343 0.000 1.142 257 S CA -0.629 57.448 58.200 -0.204 0.000 0.870 257 S CB 2.516 65.654 63.200 -0.102 0.000 1.112 257 S HN 0.715 nan 8.310 nan 0.000 0.466 258 D N 0.420 120.764 120.400 -0.093 0.000 2.648 258 D HA 0.564 5.204 4.640 -0.000 0.000 0.244 258 D C -0.630 175.703 176.300 0.056 0.000 1.244 258 D CA -0.062 53.913 54.000 -0.041 0.000 0.772 258 D CB 2.091 42.906 40.800 0.026 0.000 1.379 258 D HN 0.817 nan 8.370 nan 0.000 0.428 259 T N -1.392 113.193 114.554 0.052 0.000 2.902 259 T HA 0.687 5.037 4.350 -0.000 0.000 0.280 259 T C -0.364 174.401 174.700 0.109 0.000 0.992 259 T CA -0.693 61.454 62.100 0.079 0.000 1.015 259 T CB 1.408 70.304 68.868 0.048 0.000 1.044 259 T HN 0.398 nan 8.240 nan 0.000 0.520 260 V N 1.273 121.270 119.914 0.138 0.000 2.752 260 V HA 0.534 4.654 4.120 -0.000 0.000 0.302 260 V C -1.297 174.895 176.094 0.164 0.000 1.133 260 V CA -0.761 61.623 62.300 0.140 0.000 0.919 260 V CB 2.022 33.938 31.823 0.155 0.000 1.026 260 V HN 0.968 nan 8.190 nan 0.000 0.429 261 V N 7.821 127.801 119.914 0.109 0.000 2.370 261 V HA 0.515 4.635 4.120 -0.000 0.000 0.279 261 V C -0.081 176.069 176.094 0.093 0.000 1.029 261 V CA -0.524 61.837 62.300 0.102 0.000 0.870 261 V CB 1.499 33.354 31.823 0.053 0.000 0.984 261 V HN 0.653 nan 8.190 nan 0.000 0.451 262 I N 4.377 125.032 120.570 0.142 0.000 2.306 262 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 262 I C -0.190 175.965 176.117 0.064 0.000 1.036 262 I CA -0.028 61.328 61.300 0.092 0.000 1.221 262 I CB 1.154 39.243 38.000 0.148 0.000 1.385 262 I HN 0.648 nan 8.210 nan 0.000 0.472 263 D N 6.272 126.682 120.400 0.016 0.000 2.502 263 D HA 0.205 4.845 4.640 -0.000 0.000 0.301 263 D C -0.083 176.205 176.300 -0.019 0.000 1.202 263 D CA -0.134 53.868 54.000 0.005 0.000 0.878 263 D CB 0.280 41.081 40.800 0.001 0.000 1.062 263 D HN 0.400 nan 8.370 nan 0.000 0.499 264 D N 1.370 121.757 120.400 -0.022 0.000 2.945 264 D HA -0.197 4.443 4.640 -0.000 0.000 0.225 264 D C -0.439 175.813 176.300 -0.080 0.000 1.158 264 D CA 0.983 54.955 54.000 -0.046 0.000 0.805 264 D CB -0.481 40.294 40.800 -0.041 0.000 1.098 264 D HN 0.540 nan 8.370 nan 0.000 0.426 265 K N -0.539 119.805 120.400 -0.093 0.000 2.527 265 K HA 0.491 4.811 4.320 -0.000 0.000 0.260 265 K C -0.710 175.764 176.600 -0.209 0.000 0.937 265 K CA -0.632 55.570 56.287 -0.141 0.000 0.826 265 K CB 2.086 34.521 32.500 -0.108 0.000 1.359 265 K HN -0.191 nan 8.250 nan 0.000 0.434 266 S N 0.941 116.431 115.700 -0.350 0.000 2.578 266 S HA 0.506 4.976 4.470 -0.000 0.000 0.283 266 S C -0.533 173.803 174.600 -0.440 0.000 1.195 266 S CA -0.802 57.029 58.200 -0.615 0.000 1.050 266 S CB 1.402 63.761 63.200 -1.401 0.000 1.012 266 S HN 0.273 nan 8.310 nan 0.000 0.511 267 V N 2.199 121.905 119.914 -0.346 0.000 2.604 267 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 267 V C -0.691 175.337 176.094 -0.108 0.000 1.043 267 V CA -0.832 61.368 62.300 -0.166 0.000 0.888 267 V CB 1.964 33.744 31.823 -0.072 0.000 0.995 267 V HN 0.860 nan 8.190 nan 0.000 0.429 268 D N 3.466 123.812 120.400 -0.090 0.000 2.392 268 D HA 0.362 5.002 4.640 -0.000 0.000 0.228 268 D C 0.723 176.974 176.300 -0.081 0.000 1.074 268 D CA -0.306 53.635 54.000 -0.098 0.000 0.838 268 D CB 1.371 42.099 40.800 -0.120 0.000 1.067 268 D HN 0.413 nan 8.370 nan 0.000 0.511 269 L N 3.212 124.394 121.223 -0.069 0.000 2.551 269 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 269 L C 1.595 178.437 176.870 -0.048 0.000 1.153 269 L CA 0.464 55.299 54.840 -0.008 0.000 0.851 269 L CB -1.070 41.035 42.059 0.076 0.000 0.959 269 L HN 0.731 nan 8.230 nan 0.000 0.451 270 G N 0.129 108.839 108.800 -0.150 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 -0.341 174.414 174.900 -0.241 0.000 1.302 270 G CA -0.556 44.411 45.100 -0.221 0.000 0.903 270 G HN 0.054 nan 8.290 nan 0.000 0.575 271 F N 0.423 120.338 119.950 -0.059 0.000 2.472 271 F HA 0.488 5.015 4.527 -0.000 0.000 0.364 271 F C 1.285 177.034 175.800 -0.084 0.000 1.090 271 F CA -0.060 57.903 58.000 -0.062 0.000 1.188 271 F CB 0.698 39.671 39.000 -0.044 0.000 1.105 271 F HN 0.243 nan 8.300 nan 0.000 0.536 272 I N 5.343 125.949 120.570 0.060 0.000 2.307 272 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 272 I C -0.384 175.669 176.117 -0.106 0.000 1.054 272 I CA -0.610 60.585 61.300 -0.175 0.000 1.218 272 I CB 0.534 38.283 38.000 -0.418 0.000 1.398 272 I HN 0.463 nan 8.210 nan 0.000 0.475 273 K N 7.432 127.795 120.400 -0.062 0.000 2.262 273 K HA 0.443 4.763 4.320 -0.000 0.000 0.288 273 K C -0.490 176.082 176.600 -0.047 0.000 1.090 273 K CA -0.077 56.189 56.287 -0.036 0.000 0.918 273 K CB 0.686 33.177 32.500 -0.016 0.000 1.139 273 K HN 0.510 nan 8.250 nan 0.000 0.462 274 L N 0.000 121.186 121.223 -0.061 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.806 54.840 -0.058 0.000 0.813 274 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502