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_B 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 E N 2.128 122.288 120.200 -0.066 0.000 2.373 2 E HA 0.240 4.589 4.350 -0.001 0.000 0.267 2 E C -0.774 175.718 176.600 -0.180 0.000 1.032 2 E CA 0.349 56.694 56.400 -0.091 0.000 0.889 2 E CB 0.994 30.626 29.700 -0.113 0.000 0.984 2 E HN 0.566 nan 8.360 nan 0.000 0.425 3 Q N 1.858 121.569 119.800 -0.148 0.000 2.359 3 Q HA 0.324 4.663 4.340 -0.001 0.000 0.275 3 Q C -1.195 174.528 176.000 -0.461 0.000 1.082 3 Q CA -0.837 54.775 55.803 -0.318 0.000 0.849 3 Q CB 1.640 30.195 28.738 -0.305 0.000 1.377 3 Q HN 0.536 nan 8.270 nan 0.000 0.452 4 Y N 0.300 120.340 120.300 -0.432 0.000 2.310 4 Y HA 0.384 4.933 4.550 -0.001 0.000 0.326 4 Y C -0.728 174.742 175.900 -0.715 0.000 1.151 4 Y CA -0.222 57.595 58.100 -0.472 0.000 1.195 4 Y CB 0.859 39.130 38.460 -0.315 0.000 1.210 4 Y HN 0.469 nan 8.280 nan 0.000 0.483 5 Y N 1.937 122.167 120.300 -0.118 0.000 2.562 5 Y HA 0.523 5.072 4.550 -0.001 0.000 0.345 5 Y C -0.494 175.370 175.900 -0.059 0.000 1.045 5 Y CA -1.290 56.803 58.100 -0.012 0.000 1.028 5 Y CB 2.131 40.617 38.460 0.044 0.000 1.297 5 Y HN 0.446 nan 8.280 nan 0.000 0.463 6 M N 2.323 122.090 119.600 0.278 0.000 2.457 6 M HA 0.796 5.275 4.480 -0.001 0.000 0.300 6 M C -2.265 174.172 176.300 0.227 0.000 1.141 6 M CA -0.836 54.638 55.300 0.289 0.000 0.901 6 M CB 1.767 34.577 32.600 0.350 0.000 1.687 6 M HN 0.485 nan 8.290 nan 0.000 0.449 7 V N 5.762 125.787 119.914 0.184 0.000 2.483 7 V HA 0.529 4.648 4.120 -0.001 0.000 0.297 7 V C -0.586 175.513 176.094 0.010 0.000 1.027 7 V CA -0.558 61.795 62.300 0.088 0.000 0.855 7 V CB 1.760 33.632 31.823 0.081 0.000 0.995 7 V HN 0.766 nan 8.190 nan 0.000 0.424 8 I N 3.489 123.975 120.570 -0.140 0.000 2.362 8 I HA 0.383 4.553 4.170 -0.001 0.000 0.289 8 I C -0.525 175.569 176.117 -0.039 0.000 0.994 8 I CA -0.354 60.830 61.300 -0.194 0.000 1.158 8 I CB 1.801 39.619 38.000 -0.302 0.000 1.315 8 I HN 0.522 nan 8.210 nan 0.000 0.451 9 D N 6.355 126.732 120.400 -0.039 0.000 2.441 9 D HA 0.156 4.795 4.640 -0.001 0.000 0.221 9 D C 0.962 177.280 176.300 0.029 0.000 1.156 9 D CA -0.247 53.770 54.000 0.028 0.000 0.896 9 D CB 1.505 42.328 40.800 0.038 0.000 1.028 9 D HN 0.263 nan 8.370 nan 0.000 0.509 10 V N 4.109 124.060 119.914 0.061 0.000 2.324 10 V HA -0.287 3.832 4.120 -0.001 0.000 0.250 10 V C 2.528 178.637 176.094 0.025 0.000 1.060 10 V CA 2.159 64.484 62.300 0.042 0.000 1.042 10 V CB -0.774 31.056 31.823 0.012 0.000 0.650 10 V HN 0.685 nan 8.190 nan 0.000 0.450 11 A N -0.599 122.219 122.820 -0.003 0.000 2.131 11 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 11 A C 2.167 179.780 177.584 0.048 0.000 1.158 11 A CA 1.798 53.836 52.037 0.002 0.000 0.665 11 A CB -0.361 18.644 19.000 0.009 0.000 0.795 11 A HN 0.622 nan 8.150 nan 0.000 0.460 12 K N -1.852 118.584 120.400 0.060 0.000 2.358 12 K HA 0.148 4.467 4.320 -0.001 0.000 0.197 12 K C -0.047 176.611 176.600 0.096 0.000 1.025 12 K CA -0.302 56.035 56.287 0.084 0.000 1.104 12 K CB 0.112 32.668 32.500 0.094 0.000 0.855 12 K HN 0.369 nan 8.250 nan 0.000 0.531 13 C N 2.863 122.229 119.300 0.109 0.000 2.632 13 C HA 0.045 4.504 4.460 -0.001 0.000 0.415 13 C C 1.497 176.619 174.990 0.220 0.000 1.332 13 C CA -0.003 59.098 59.018 0.138 0.000 1.874 13 C CB -0.101 27.757 27.740 0.196 0.000 2.596 13 C HN 0.569 nan 8.230 nan 0.000 0.590 14 Q N 1.716 121.566 119.800 0.083 0.000 2.189 14 Q HA 0.198 4.537 4.340 -0.001 0.000 0.223 14 Q C 0.223 176.065 176.000 -0.263 0.000 0.828 14 Q CA 0.209 56.042 55.803 0.049 0.000 0.967 14 Q CB 0.094 28.867 28.738 0.058 0.000 1.139 14 Q HN 0.744 nan 8.270 nan 0.000 0.497 15 D N 0.226 120.366 120.400 -0.433 0.000 2.800 15 D HA -0.194 4.445 4.640 -0.001 0.000 0.232 15 D C 0.524 176.679 176.300 -0.241 0.000 1.137 15 D CA 0.984 54.651 54.000 -0.555 0.000 0.718 15 D CB -1.405 38.635 40.800 -1.267 0.000 1.084 15 D HN 0.667 nan 8.370 nan 0.000 0.432 16 C N -1.394 117.839 119.300 -0.112 0.000 2.456 16 C HA 0.186 4.645 4.460 -0.001 0.000 0.279 16 C C 1.448 176.429 174.990 -0.014 0.000 1.427 16 C CA 0.325 59.314 59.018 -0.047 0.000 1.778 16 C CB -0.817 26.911 27.740 -0.019 0.000 1.842 16 C HN 0.642 nan 8.230 nan 0.000 0.531 17 N N 1.130 119.833 118.700 0.004 0.000 2.818 17 N HA -0.170 4.569 4.740 -0.001 0.000 0.250 17 N C -0.023 175.536 175.510 0.082 0.000 1.108 17 N CA 0.775 53.874 53.050 0.082 0.000 0.745 17 N CB -1.444 37.117 38.487 0.124 0.000 1.104 17 N HN 0.633 nan 8.380 nan 0.000 0.557 18 N N 0.328 119.057 118.700 0.049 0.000 2.244 18 N HA -0.013 4.726 4.740 -0.001 0.000 0.183 18 N C 1.782 177.312 175.510 0.033 0.000 1.016 18 N CA 1.487 54.549 53.050 0.020 0.000 0.866 18 N CB -0.205 38.283 38.487 0.002 0.000 0.980 18 N HN 0.484 nan 8.380 nan 0.000 0.430 19 C N 0.192 119.547 119.300 0.093 0.000 2.504 19 C HA -0.099 4.360 4.460 -0.001 0.000 0.285 19 C C 2.342 177.408 174.990 0.126 0.000 1.225 19 C CA 0.052 59.127 59.018 0.094 0.000 1.755 19 C CB -1.617 26.236 27.740 0.188 0.000 2.065 19 C HN 0.368 nan 8.230 nan 0.000 0.452 20 F N 1.591 121.539 119.950 -0.003 0.000 2.085 20 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 20 F C 2.364 178.128 175.800 -0.060 0.000 1.096 20 F CA 2.200 60.184 58.000 -0.028 0.000 1.227 20 F CB -0.831 38.156 39.000 -0.022 0.000 0.983 20 F HN 0.114 nan 8.300 nan 0.000 0.482 21 M N 0.329 119.834 119.600 -0.158 0.000 2.296 21 M HA 0.026 4.505 4.480 -0.001 0.000 0.265 21 M C 2.335 178.518 176.300 -0.195 0.000 1.064 21 M CA 1.514 56.644 55.300 -0.282 0.000 1.109 21 M CB -1.160 31.337 32.600 -0.172 0.000 1.396 21 M HN 0.198 nan 8.290 nan 0.000 0.430 22 G N -1.308 107.429 108.800 -0.106 0.000 2.402 22 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 22 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 22 G C 1.619 176.443 174.900 -0.126 0.000 1.162 22 G CA 0.970 46.012 45.100 -0.098 0.000 0.777 22 G HN 0.501 nan 8.290 nan 0.000 0.539 23 C N 0.560 119.813 119.300 -0.078 0.000 2.442 23 C HA 0.008 4.468 4.460 -0.001 0.000 0.279 23 C C 3.059 177.947 174.990 -0.170 0.000 1.237 23 C CA 1.112 60.110 59.018 -0.033 0.000 1.722 23 C CB -0.752 27.011 27.740 0.038 0.000 2.056 23 C HN 0.448 nan 8.230 nan 0.000 0.469 24 M N 0.435 119.874 119.600 -0.267 0.000 2.089 24 M HA -0.224 4.256 4.480 -0.001 0.000 0.257 24 M C 1.825 177.981 176.300 -0.241 0.000 1.071 24 M CA 2.356 57.464 55.300 -0.321 0.000 1.096 24 M CB -1.297 31.034 32.600 -0.448 0.000 1.330 24 M HN 0.460 nan 8.290 nan 0.000 0.403 25 D N 0.099 120.369 120.400 -0.217 0.000 2.149 25 D HA -0.213 4.426 4.640 -0.001 0.000 0.198 25 D C 1.835 178.037 176.300 -0.163 0.000 0.990 25 D CA 1.575 55.474 54.000 -0.168 0.000 0.839 25 D CB 0.055 40.773 40.800 -0.138 0.000 0.948 25 D HN 0.306 nan 8.370 nan 0.000 0.460 26 E N -1.372 118.685 120.200 -0.239 0.000 2.170 26 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 26 E C 1.361 177.783 176.600 -0.297 0.000 0.981 26 E CA 1.108 57.317 56.400 -0.317 0.000 0.830 26 E CB 0.065 29.415 29.700 -0.584 0.000 0.775 26 E HN 0.470 nan 8.360 nan 0.000 0.470 27 H N -1.337 117.718 119.070 -0.025 0.000 3.017 27 H HA 0.179 4.734 4.556 -0.001 0.000 0.255 27 H C 1.402 176.623 175.328 -0.178 0.000 0.990 27 H CA 0.329 56.342 56.048 -0.059 0.000 1.205 27 H CB 0.437 30.050 29.762 -0.248 0.000 1.460 27 H HN 0.135 nan 8.280 nan 0.000 0.478 28 E N 1.537 121.656 120.200 -0.134 0.000 2.072 28 E HA -0.049 4.301 4.350 -0.001 0.000 0.191 28 E C 1.635 178.152 176.600 -0.138 0.000 0.985 28 E CA 0.568 56.869 56.400 -0.166 0.000 0.801 28 E CB 0.184 29.764 29.700 -0.200 0.000 0.750 28 E HN 0.350 nan 8.360 nan 0.000 0.452 29 L N 0.916 122.056 121.223 -0.138 0.000 2.640 29 L HA 0.136 4.475 4.340 -0.001 0.000 0.230 29 L C -0.021 176.736 176.870 -0.188 0.000 1.123 29 L CA -0.039 54.715 54.840 -0.143 0.000 0.900 29 L CB 0.227 42.211 42.059 -0.126 0.000 1.146 29 L HN -0.077 nan 8.230 nan 0.000 0.484 30 N N 0.415 118.978 118.700 -0.229 0.000 2.335 30 N HA 0.347 5.086 4.740 -0.001 0.000 0.304 30 N C -0.876 174.307 175.510 -0.545 0.000 1.135 30 N CA -0.373 52.404 53.050 -0.455 0.000 0.817 30 N CB 1.929 40.075 38.487 -0.569 0.000 1.294 30 N HN 0.005 nan 8.380 nan 0.000 0.497 31 E N 0.458 120.220 120.200 -0.731 0.000 2.187 31 E HA 0.318 4.668 4.350 -0.001 0.000 0.268 31 E C -0.983 175.175 176.600 -0.737 0.000 0.896 31 E CA -0.500 55.593 56.400 -0.513 0.000 0.766 31 E CB 1.675 31.210 29.700 -0.274 0.000 1.142 31 E HN 0.421 nan 8.360 nan 0.000 0.408 32 W N 4.390 125.686 121.300 -0.007 0.000 2.394 32 W HA 0.311 4.970 4.660 -0.002 0.000 0.312 32 W C -2.288 174.314 176.519 0.138 0.000 0.981 32 W CA -2.081 55.265 57.345 0.003 0.000 1.519 32 W CB 1.016 30.352 29.460 -0.207 0.000 1.304 32 W HN 0.308 nan 8.180 nan 0.000 0.412 33 P HA 0.022 nan 4.420 nan 0.000 0.261 33 P C 1.017 178.446 177.300 0.214 0.000 1.183 33 P CA 1.791 65.003 63.100 0.186 0.000 0.761 33 P CB 0.659 32.432 31.700 0.122 0.000 0.785 34 G N 1.836 110.680 108.800 0.074 0.000 2.234 34 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.235 34 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.235 34 G C 0.513 175.228 174.900 -0.309 0.000 0.997 34 G CA -0.006 45.009 45.100 -0.143 0.000 0.623 34 G HN 0.496 nan 8.290 nan 0.000 0.514 35 Y N -0.148 120.235 120.300 0.138 0.000 2.678 35 Y HA 0.582 5.131 4.550 -0.001 0.000 0.274 35 Y C 1.381 177.327 175.900 0.077 0.000 1.114 35 Y CA 0.988 59.157 58.100 0.115 0.000 1.274 35 Y CB 0.855 39.386 38.460 0.118 0.000 1.438 35 Y HN 0.466 nan 8.280 nan 0.000 0.493 36 T N -0.567 114.160 114.554 0.290 0.000 2.907 36 T HA 0.659 5.008 4.350 -0.001 0.000 0.344 36 T C -1.300 173.507 174.700 0.179 0.000 1.675 36 T CA -0.320 61.889 62.100 0.182 0.000 1.076 36 T CB 0.552 69.515 68.868 0.159 0.000 1.483 36 T HN 0.309 nan 8.240 nan 0.000 0.487 37 A N 2.079 124.969 122.820 0.116 0.000 2.250 37 A HA 0.783 5.102 4.320 -0.001 0.000 0.283 37 A C 0.850 178.498 177.584 0.106 0.000 1.206 37 A CA 0.130 52.205 52.037 0.063 0.000 0.840 37 A CB -0.209 18.802 19.000 0.019 0.000 1.220 37 A HN 1.721 nan 8.150 nan 0.000 0.505 38 S N -0.091 115.622 115.700 0.022 0.000 2.572 38 S HA 0.331 4.800 4.470 -0.001 0.000 0.279 38 S C 0.327 174.964 174.600 0.062 0.000 1.341 38 S CA -0.258 57.949 58.200 0.012 0.000 1.043 38 S CB 0.049 63.205 63.200 -0.074 0.000 0.887 38 S HN 0.797 nan 8.310 nan 0.000 0.516 39 M N 1.931 121.534 119.600 0.005 0.000 2.240 39 M HA 0.137 4.616 4.480 -0.001 0.000 0.333 39 M C 0.094 176.285 176.300 -0.182 0.000 1.110 39 M CA -0.107 55.142 55.300 -0.085 0.000 1.173 39 M CB 0.640 32.910 32.600 -0.549 0.000 1.458 39 M HN 0.914 nan 8.290 nan 0.000 0.458 40 Q N 3.511 123.114 119.800 -0.328 0.000 2.257 40 Q HA 0.289 4.628 4.340 -0.001 0.000 0.255 40 Q C -0.950 174.777 176.000 -0.455 0.000 0.920 40 Q CA -0.570 54.934 55.803 -0.497 0.000 0.927 40 Q CB 1.026 29.260 28.738 -0.839 0.000 1.229 40 Q HN 0.713 nan 8.270 nan 0.000 0.433 41 R N 1.699 122.048 120.500 -0.253 0.000 2.502 41 R HA 0.087 4.426 4.340 -0.001 0.000 0.292 41 R C 0.858 177.112 176.300 -0.076 0.000 0.998 41 R CA 1.477 57.487 56.100 -0.150 0.000 1.056 41 R CB 0.155 30.394 30.300 -0.101 0.000 0.939 41 R HN 1.052 nan 8.270 nan 0.000 0.411 42 G N 1.314 110.122 108.800 0.014 0.000 2.213 42 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.226 42 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.226 42 G C 0.031 175.028 174.900 0.162 0.000 0.992 42 G CA -0.405 44.763 45.100 0.112 0.000 0.632 42 G HN 0.733 nan 8.290 nan 0.000 0.511 43 H N 0.353 119.384 119.070 -0.066 0.000 2.679 43 H HA 0.523 5.078 4.556 -0.001 0.000 0.369 43 H C 0.595 175.667 175.328 -0.427 0.000 1.178 43 H CA -0.174 55.673 56.048 -0.335 0.000 1.419 43 H CB 0.527 30.196 29.762 -0.155 0.000 1.458 43 H HN 0.125 nan 8.280 nan 0.000 0.605 44 R N 2.536 122.522 120.500 -0.857 0.000 2.681 44 R HA -0.004 4.335 4.340 -0.001 0.000 0.277 44 R C -0.022 176.230 176.300 -0.079 0.000 1.563 44 R CA -0.357 55.490 56.100 -0.422 0.000 1.673 44 R CB 0.290 30.395 30.300 -0.325 0.000 1.258 44 R HN 0.680 nan 8.270 nan 0.000 0.650 45 W N 0.649 121.855 121.300 -0.157 0.000 2.325 45 W HA -0.144 4.515 4.660 -0.001 0.000 0.299 45 W C 0.945 177.502 176.519 0.064 0.000 1.215 45 W CA 0.628 57.987 57.345 0.024 0.000 1.244 45 W CB -0.136 29.351 29.460 0.045 0.000 1.140 45 W HN 0.213 nan 8.180 nan 0.000 0.523 46 M N 1.622 121.383 119.600 0.268 0.000 2.047 46 M HA 0.244 4.723 4.480 -0.001 0.000 0.342 46 M C -0.959 175.338 176.300 -0.005 0.000 1.058 46 M CA -0.452 54.951 55.300 0.172 0.000 0.991 46 M CB 0.387 33.116 32.600 0.215 0.000 1.474 46 M HN -0.231 nan 8.290 nan 0.000 0.419 47 N N 5.846 124.565 118.700 0.031 0.000 2.476 47 N HA 0.367 5.106 4.740 -0.001 0.000 0.257 47 N C -1.524 173.974 175.510 -0.021 0.000 0.970 47 N CA -0.300 52.726 53.050 -0.040 0.000 0.938 47 N CB 0.609 39.138 38.487 0.071 0.000 1.144 47 N HN 0.819 nan 8.380 nan 0.000 0.500 48 I N 2.862 123.390 120.570 -0.070 0.000 2.278 48 I HA 0.117 4.286 4.170 -0.001 0.000 0.296 48 I C 0.564 176.701 176.117 0.032 0.000 1.121 48 I CA -0.521 60.772 61.300 -0.012 0.000 1.267 48 I CB 0.294 38.279 38.000 -0.024 0.000 1.447 48 I HN 0.187 nan 8.210 nan 0.000 0.509 49 E N 6.942 127.155 120.200 0.022 0.000 2.373 49 E HA 0.282 4.631 4.350 -0.001 0.000 0.267 49 E C -0.202 176.587 176.600 0.315 0.000 1.032 49 E CA -0.084 56.387 56.400 0.118 0.000 0.889 49 E CB 0.926 30.641 29.700 0.025 0.000 0.984 49 E HN 0.465 nan 8.360 nan 0.000 0.425 50 R N 2.181 122.913 120.500 0.386 0.000 2.534 50 R HA 0.529 4.868 4.340 -0.001 0.000 0.301 50 R C 0.094 176.538 176.300 0.240 0.000 0.961 50 R CA -0.693 55.653 56.100 0.410 0.000 0.871 50 R CB 2.277 32.796 30.300 0.365 0.000 1.170 50 R HN 0.255 nan 8.270 nan 0.000 0.446 51 R N 2.369 122.907 120.500 0.062 0.000 2.518 51 R HA 0.169 4.509 4.340 -0.001 0.000 0.296 51 R C -0.984 175.201 176.300 -0.192 0.000 1.080 51 R CA -0.351 55.647 56.100 -0.171 0.000 0.922 51 R CB 1.484 31.413 30.300 -0.618 0.000 1.184 51 R HN 0.673 nan 8.270 nan 0.000 0.445 52 E N 3.295 123.420 120.200 -0.126 0.000 2.343 52 E HA 0.297 4.646 4.350 -0.001 0.000 0.269 52 E C -0.462 176.072 176.600 -0.111 0.000 1.047 52 E CA -0.348 55.993 56.400 -0.098 0.000 0.874 52 E CB 1.382 31.054 29.700 -0.047 0.000 1.033 52 E HN 0.385 nan 8.360 nan 0.000 0.409 53 R N 0.566 121.021 120.500 -0.075 0.000 2.795 53 R HA 0.569 4.908 4.340 -0.001 0.000 0.275 53 R C -0.017 176.238 176.300 -0.075 0.000 0.981 53 R CA -0.369 55.667 56.100 -0.107 0.000 0.917 53 R CB 2.044 32.284 30.300 -0.099 0.000 1.202 53 R HN 0.794 nan 8.270 nan 0.000 0.469 54 G N 0.790 109.484 108.800 -0.177 0.000 2.645 54 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.239 54 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.239 54 G C -0.604 174.266 174.900 -0.051 0.000 1.331 54 G CA -0.165 44.858 45.100 -0.129 0.000 0.890 54 G HN 0.852 nan 8.290 nan 0.000 0.572 55 T N -3.287 111.251 114.554 -0.027 0.000 2.903 55 T HA 0.568 4.917 4.350 -0.001 0.000 0.299 55 T C -0.328 174.380 174.700 0.014 0.000 1.093 55 T CA -0.016 62.087 62.100 0.005 0.000 1.002 55 T CB 2.049 70.915 68.868 -0.003 0.000 1.127 55 T HN 1.757 nan 8.240 nan 0.000 0.488 56 Y N 4.171 124.444 120.300 -0.045 0.000 2.811 56 Y HA 0.266 4.815 4.550 -0.001 0.000 0.334 56 Y C -1.267 174.590 175.900 -0.071 0.000 1.247 56 Y CA -0.878 57.190 58.100 -0.053 0.000 1.526 56 Y CB 0.756 39.193 38.460 -0.039 0.000 1.284 56 Y HN 0.529 nan 8.280 nan 0.000 0.586 57 P HA 0.138 nan 4.420 nan 0.000 0.268 57 P C -0.386 176.618 177.300 -0.492 0.000 1.329 57 P CA 0.477 62.908 63.100 -1.114 0.000 0.899 57 P CB 0.413 31.337 31.700 -1.292 0.000 1.378 58 R N 1.073 121.375 120.500 -0.329 0.000 2.935 58 R HA 0.197 4.537 4.340 -0.001 0.000 0.354 58 R C 0.192 176.445 176.300 -0.078 0.000 1.206 58 R CA -0.286 55.672 56.100 -0.237 0.000 1.082 58 R CB -0.169 29.971 30.300 -0.268 0.000 1.431 58 R HN 0.389 nan 8.270 nan 0.000 0.582 59 N N 0.218 118.890 118.700 -0.046 0.000 2.447 59 N HA 0.270 5.009 4.740 -0.001 0.000 0.271 59 N C -0.555 174.972 175.510 0.029 0.000 1.226 59 N CA -0.657 52.420 53.050 0.046 0.000 0.980 59 N CB 0.813 39.322 38.487 0.037 0.000 1.206 59 N HN -0.023 nan 8.380 nan 0.000 0.558 60 D N -1.416 119.021 120.400 0.062 0.000 2.692 60 D HA 0.493 5.132 4.640 -0.001 0.000 0.303 60 D C -1.351 174.937 176.300 -0.020 0.000 1.278 60 D CA -0.682 53.324 54.000 0.009 0.000 0.852 60 D CB 0.897 41.688 40.800 -0.014 0.000 1.375 60 D HN 0.654 nan 8.370 nan 0.000 0.453 61 I N -0.429 120.091 120.570 -0.083 0.000 2.841 61 I HA 0.466 4.636 4.170 -0.001 0.000 0.298 61 I C -1.907 174.004 176.117 -0.343 0.000 1.304 61 I CA -0.576 60.603 61.300 -0.201 0.000 1.019 61 I CB 1.822 39.698 38.000 -0.207 0.000 1.282 61 I HN 0.416 nan 8.210 nan 0.000 0.432 62 N N 4.771 123.215 118.700 -0.428 0.000 2.357 62 N HA 0.513 5.252 4.740 -0.001 0.000 0.284 62 N C -2.000 173.271 175.510 -0.397 0.000 1.236 62 N CA -0.420 52.403 53.050 -0.378 0.000 0.774 62 N CB 2.198 40.641 38.487 -0.073 0.000 1.534 62 N HN 0.395 nan 8.380 nan 0.000 0.478 63 Y N -0.304 120.098 120.300 0.169 0.000 2.524 63 Y HA 0.492 5.041 4.550 -0.001 0.000 0.344 63 Y C 0.350 176.198 175.900 -0.087 0.000 1.012 63 Y CA -0.943 57.222 58.100 0.108 0.000 1.068 63 Y CB 2.269 40.764 38.460 0.058 0.000 1.249 63 Y HN 0.179 nan 8.280 nan 0.000 0.468 64 R N 3.020 123.413 120.500 -0.179 0.000 2.415 64 R HA 0.422 4.761 4.340 -0.001 0.000 0.292 64 R C -3.202 173.002 176.300 -0.160 0.000 1.295 64 R CA -1.959 53.890 56.100 -0.418 0.000 1.137 64 R CB 1.069 30.616 30.300 -1.254 0.000 1.135 64 R HN 0.342 nan 8.270 nan 0.000 0.560 65 P HA 0.042 nan 4.420 nan 0.000 0.267 65 P C -1.064 176.342 177.300 0.176 0.000 1.209 65 P CA 0.371 63.533 63.100 0.103 0.000 0.763 65 P CB 0.996 32.771 31.700 0.125 0.000 0.816 66 T N 6.109 120.743 114.554 0.132 0.000 2.991 66 T HA 0.348 4.698 4.350 -0.001 0.000 0.347 66 T C -2.239 172.560 174.700 0.165 0.000 1.122 66 T CA -1.367 60.832 62.100 0.164 0.000 1.062 66 T CB 1.046 69.960 68.868 0.078 0.000 1.043 66 T HN 0.300 nan 8.240 nan 0.000 0.491 67 P HA 0.380 nan 4.420 nan 0.000 0.346 67 P C -0.156 177.209 177.300 0.107 0.000 1.306 67 P CA -0.664 62.541 63.100 0.175 0.000 0.778 67 P CB 0.901 32.720 31.700 0.199 0.000 1.710 68 C N 0.820 120.170 119.300 0.083 0.000 2.527 68 C HA 0.240 4.699 4.460 -0.001 0.000 0.396 68 C C 2.228 177.184 174.990 -0.056 0.000 1.289 68 C CA -0.436 58.520 59.018 -0.103 0.000 2.047 68 C CB -1.242 26.246 27.740 -0.420 0.000 2.568 68 C HN 0.341 nan 8.230 nan 0.000 0.573 69 M N 2.609 122.077 119.600 -0.221 0.000 2.492 69 M HA 0.027 4.506 4.480 -0.001 0.000 0.262 69 M C 0.950 177.210 176.300 -0.065 0.000 1.090 69 M CA 0.880 56.053 55.300 -0.213 0.000 1.110 69 M CB -1.414 30.861 32.600 -0.542 0.000 1.407 69 M HN 0.921 nan 8.290 nan 0.000 0.470 70 H N -0.521 118.473 119.070 -0.126 0.000 2.594 70 H HA -0.145 4.410 4.556 -0.001 0.000 0.316 70 H C 0.448 175.725 175.328 -0.086 0.000 1.107 70 H CA 0.374 56.368 56.048 -0.090 0.000 1.133 70 H CB -2.237 27.487 29.762 -0.063 0.000 1.459 70 H HN 0.583 nan 8.280 nan 0.000 0.411 71 C N -1.190 118.082 119.300 -0.046 0.000 2.597 71 C HA -0.018 4.441 4.460 -0.001 0.000 0.412 71 C C 2.146 177.144 174.990 0.014 0.000 1.348 71 C CA -0.308 58.695 59.018 -0.025 0.000 1.769 71 C CB 0.655 28.381 27.740 -0.023 0.000 2.641 71 C HN 0.671 nan 8.230 nan 0.000 0.612 72 E N 0.906 121.123 120.200 0.030 0.000 2.153 72 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 72 E C 1.006 177.631 176.600 0.041 0.000 0.988 72 E CA 1.098 57.523 56.400 0.042 0.000 0.811 72 E CB -0.074 29.666 29.700 0.067 0.000 0.746 72 E HN 0.815 nan 8.360 nan 0.000 0.466 73 N N 0.347 119.073 118.700 0.044 0.000 3.040 73 N HA 0.240 4.979 4.740 -0.001 0.000 0.305 73 N C -1.182 174.353 175.510 0.042 0.000 1.611 73 N CA -0.400 52.676 53.050 0.043 0.000 1.049 73 N CB 0.525 39.041 38.487 0.049 0.000 1.342 73 N HN -0.050 nan 8.380 nan 0.000 0.497 74 A N 2.048 124.886 122.820 0.031 0.000 2.515 74 A HA 0.194 4.514 4.320 -0.001 0.000 0.263 74 A C -1.474 176.124 177.584 0.023 0.000 1.096 74 A CA -0.887 51.163 52.037 0.022 0.000 0.769 74 A CB 0.322 19.321 19.000 -0.002 0.000 1.040 74 A HN 0.455 nan 8.150 nan 0.000 0.505 75 P HA -0.129 nan 4.420 nan 0.000 0.217 75 P C 1.346 178.652 177.300 0.010 0.000 1.150 75 P CA 1.653 64.766 63.100 0.022 0.000 0.832 75 P CB -0.095 31.620 31.700 0.026 0.000 0.787 76 C N -3.165 116.137 119.300 0.002 0.000 2.500 76 C HA 0.102 4.561 4.460 -0.001 0.000 0.273 76 C C 2.494 177.484 174.990 0.001 0.000 1.428 76 C CA -0.264 58.751 59.018 -0.005 0.000 1.766 76 C CB -1.683 26.044 27.740 -0.022 0.000 1.817 76 C HN 0.055 nan 8.230 nan 0.000 0.543 77 V N 1.792 121.709 119.914 0.005 0.000 2.446 77 V HA -0.027 4.092 4.120 -0.001 0.000 0.244 77 V C 3.017 179.126 176.094 0.026 0.000 1.039 77 V CA 2.083 64.395 62.300 0.020 0.000 1.045 77 V CB -1.093 30.745 31.823 0.025 0.000 0.681 77 V HN 0.572 nan 8.190 nan 0.000 0.459 78 A N -0.299 122.533 122.820 0.021 0.000 1.902 78 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 78 A C 2.023 179.617 177.584 0.016 0.000 1.181 78 A CA 1.611 53.660 52.037 0.020 0.000 0.623 78 A CB -0.239 18.772 19.000 0.018 0.000 0.818 78 A HN 0.526 nan 8.150 nan 0.000 0.443 79 K N -0.798 119.609 120.400 0.012 0.000 2.440 79 K HA 0.169 4.489 4.320 -0.001 0.000 0.206 79 K C 1.170 177.776 176.600 0.010 0.000 1.025 79 K CA 0.430 56.722 56.287 0.008 0.000 1.135 79 K CB 0.469 32.971 32.500 0.002 0.000 0.856 79 K HN 0.377 nan 8.250 nan 0.000 0.502 80 G N 1.276 110.086 108.800 0.016 0.000 3.042 80 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.212 80 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.212 80 G C 0.623 175.540 174.900 0.028 0.000 1.166 80 G CA -0.225 44.888 45.100 0.021 0.000 0.767 80 G HN 0.384 nan 8.290 nan 0.000 0.546 81 N N -0.336 118.378 118.700 0.024 0.000 2.725 81 N HA -0.232 4.507 4.740 -0.001 0.000 0.249 81 N C 1.431 176.959 175.510 0.030 0.000 1.103 81 N CA 1.553 54.618 53.050 0.024 0.000 0.707 81 N CB -1.296 37.203 38.487 0.020 0.000 1.043 81 N HN 1.074 nan 8.380 nan 0.000 0.553 82 G N -2.081 106.743 108.800 0.040 0.000 2.175 82 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 82 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 82 G C 0.873 175.813 174.900 0.067 0.000 0.982 82 G CA 1.014 46.143 45.100 0.048 0.000 0.641 82 G HN 1.128 nan 8.290 nan 0.000 0.527 83 A N -0.767 122.091 122.820 0.064 0.000 2.208 83 A HA 0.648 4.967 4.320 -0.001 0.000 0.209 83 A C 0.887 178.528 177.584 0.094 0.000 1.161 83 A CA 1.507 53.588 52.037 0.073 0.000 0.782 83 A CB 0.345 19.379 19.000 0.056 0.000 0.816 83 A HN 1.125 nan 8.150 nan 0.000 0.477 84 V N 0.194 120.166 119.914 0.097 0.000 2.638 84 V HA 0.530 4.649 4.120 -0.001 0.000 0.306 84 V C -0.860 175.317 176.094 0.138 0.000 1.052 84 V CA -0.818 61.522 62.300 0.067 0.000 0.885 84 V CB 1.337 33.157 31.823 -0.005 0.000 0.999 84 V HN 0.448 nan 8.190 nan 0.000 0.424 85 Y N 1.253 121.552 120.300 -0.001 0.000 2.605 85 Y HA 0.808 5.357 4.550 -0.002 0.000 0.343 85 Y C -0.552 175.359 175.900 0.019 0.000 1.036 85 Y CA -1.352 56.752 58.100 0.006 0.000 1.065 85 Y CB 1.778 40.239 38.460 0.001 0.000 1.288 85 Y HN 0.599 nan 8.280 nan 0.000 0.481 86 Q N 2.816 122.703 119.800 0.144 0.000 2.331 86 Q HA 0.494 4.833 4.340 -0.001 0.000 0.267 86 Q C -1.037 175.057 176.000 0.155 0.000 1.006 86 Q CA -0.881 54.961 55.803 0.066 0.000 0.818 86 Q CB 1.365 30.137 28.738 0.056 0.000 1.276 86 Q HN 0.893 nan 8.270 nan 0.000 0.450 87 R N 2.304 122.876 120.500 0.120 0.000 2.577 87 R HA 0.151 4.491 4.340 -0.001 0.000 0.269 87 R C 0.592 176.943 176.300 0.086 0.000 1.084 87 R CA -0.476 55.714 56.100 0.151 0.000 1.163 87 R CB 0.612 31.007 30.300 0.158 0.000 1.100 87 R HN 0.745 nan 8.270 nan 0.000 0.547 88 E N 1.087 121.330 120.200 0.071 0.000 2.204 88 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 88 E C 0.601 177.198 176.600 -0.005 0.000 0.990 88 E CA 1.472 57.891 56.400 0.031 0.000 0.821 88 E CB 0.014 29.728 29.700 0.024 0.000 0.750 88 E HN 0.577 nan 8.360 nan 0.000 0.477 89 D N -1.016 119.381 120.400 -0.005 0.000 2.336 89 D HA 0.034 4.673 4.640 -0.001 0.000 0.229 89 D C 1.242 177.501 176.300 -0.069 0.000 1.061 89 D CA 0.722 54.671 54.000 -0.086 0.000 0.875 89 D CB 0.291 41.030 40.800 -0.101 0.000 0.904 89 D HN 0.209 nan 8.370 nan 0.000 0.525 90 G N 0.196 108.980 108.800 -0.026 0.000 2.241 90 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 90 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 90 G C 0.259 175.170 174.900 0.017 0.000 0.998 90 G CA 0.001 45.078 45.100 -0.039 0.000 0.621 90 G HN 0.431 nan 8.290 nan 0.000 0.519 91 I N 1.747 122.346 120.570 0.050 0.000 2.618 91 I HA 0.280 4.449 4.170 -0.001 0.000 0.284 91 I C 0.616 176.793 176.117 0.100 0.000 1.146 91 I CA -0.107 61.221 61.300 0.046 0.000 1.425 91 I CB 1.163 39.179 38.000 0.028 0.000 1.383 91 I HN -0.078 nan 8.210 nan 0.000 0.562 92 V N 8.232 128.322 119.914 0.293 0.000 2.350 92 V HA 0.417 4.536 4.120 -0.001 0.000 0.276 92 V C 0.108 176.134 176.094 -0.113 0.000 1.028 92 V CA -0.406 61.899 62.300 0.009 0.000 0.860 92 V CB 1.231 33.021 31.823 -0.055 0.000 0.990 92 V HN 0.469 nan 8.190 nan 0.000 0.453 93 L N 5.472 126.452 121.223 -0.404 0.000 2.354 93 L HA 0.635 4.974 4.340 -0.001 0.000 0.269 93 L C -0.520 176.088 176.870 -0.437 0.000 1.005 93 L CA -0.671 53.904 54.840 -0.441 0.000 0.819 93 L CB 2.531 44.272 42.059 -0.530 0.000 1.311 93 L HN 0.441 nan 8.230 nan 0.000 0.423 94 I N 1.279 121.721 120.570 -0.212 0.000 2.396 94 I HA 0.130 4.299 4.170 -0.001 0.000 0.292 94 I C 0.020 176.152 176.117 0.026 0.000 0.999 94 I CA -0.292 60.956 61.300 -0.087 0.000 1.310 94 I CB 1.279 39.224 38.000 -0.092 0.000 1.404 94 I HN 0.540 nan 8.210 nan 0.000 0.496 95 D N 8.357 128.832 120.400 0.124 0.000 2.338 95 D HA 0.125 4.764 4.640 -0.001 0.000 0.255 95 D C -1.746 174.592 176.300 0.064 0.000 1.237 95 D CA -1.746 52.345 54.000 0.151 0.000 0.883 95 D CB 1.715 42.598 40.800 0.137 0.000 1.087 95 D HN 0.205 nan 8.370 nan 0.000 0.485 96 P HA -0.157 nan 4.420 nan 0.000 0.217 96 P C 0.845 178.153 177.300 0.015 0.000 1.148 96 P CA 1.136 64.250 63.100 0.023 0.000 0.834 96 P CB 0.483 32.205 31.700 0.036 0.000 0.783 97 E N -0.701 119.511 120.200 0.020 0.000 2.099 97 E HA 0.013 4.362 4.350 -0.001 0.000 0.191 97 E C 1.817 178.431 176.600 0.023 0.000 0.962 97 E CA 0.764 57.173 56.400 0.015 0.000 0.826 97 E CB -0.465 29.241 29.700 0.009 0.000 0.788 97 E HN 0.307 nan 8.360 nan 0.000 0.461 98 K N 1.127 121.544 120.400 0.029 0.000 2.209 98 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 98 K C 1.989 178.618 176.600 0.048 0.000 1.048 98 K CA 1.064 57.372 56.287 0.035 0.000 0.940 98 K CB -0.041 32.481 32.500 0.037 0.000 0.729 98 K HN 0.009 nan 8.250 nan 0.000 0.451 99 A N 1.651 124.502 122.820 0.051 0.000 2.067 99 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 99 A C 0.479 178.120 177.584 0.096 0.000 1.156 99 A CA 0.443 52.521 52.037 0.069 0.000 0.683 99 A CB -0.097 18.934 19.000 0.052 0.000 0.808 99 A HN 0.142 nan 8.150 nan 0.000 0.455 100 K N -0.821 119.617 120.400 0.063 0.000 2.527 100 K HA 0.262 4.581 4.320 -0.001 0.000 0.278 100 K C 1.167 177.861 176.600 0.156 0.000 0.981 100 K CA 0.720 57.050 56.287 0.073 0.000 1.009 100 K CB -0.020 32.500 32.500 0.033 0.000 0.895 100 K HN 0.611 nan 8.250 nan 0.000 0.493 101 G N 2.162 111.128 108.800 0.277 0.000 2.162 101 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 101 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 101 G C -0.308 174.743 174.900 0.253 0.000 0.976 101 G CA 0.354 45.629 45.100 0.291 0.000 0.655 101 G HN 0.566 nan 8.290 nan 0.000 0.533 102 K N 0.223 120.815 120.400 0.320 0.000 2.562 102 K HA 0.361 4.680 4.320 -0.001 0.000 0.206 102 K C 1.006 177.689 176.600 0.138 0.000 1.033 102 K CA -0.578 55.807 56.287 0.163 0.000 1.029 102 K CB 0.971 33.545 32.500 0.123 0.000 1.393 102 K HN 0.156 nan 8.250 nan 0.000 0.539 103 K N 1.024 121.287 120.400 -0.227 0.000 2.439 103 K HA -0.130 4.189 4.320 -0.001 0.000 0.197 103 K C 0.702 177.193 176.600 -0.181 0.000 1.041 103 K CA 1.029 57.032 56.287 -0.473 0.000 0.970 103 K CB 0.229 32.184 32.500 -0.908 0.000 0.773 103 K HN 0.340 nan 8.250 nan 0.000 0.479 104 E N 1.188 121.324 120.200 -0.106 0.000 2.204 104 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 104 E C 1.658 178.239 176.600 -0.032 0.000 0.990 104 E CA 0.684 57.043 56.400 -0.068 0.000 0.821 104 E CB -0.294 29.379 29.700 -0.045 0.000 0.750 104 E HN 0.213 nan 8.360 nan 0.000 0.477 105 L N 0.294 121.522 121.223 0.007 0.000 2.043 105 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 105 L C 2.240 179.107 176.870 -0.006 0.000 1.075 105 L CA 1.171 56.021 54.840 0.017 0.000 0.752 105 L CB -0.560 41.531 42.059 0.053 0.000 0.891 105 L HN 0.231 nan 8.230 nan 0.000 0.432 106 L N -0.422 120.798 121.223 -0.005 0.000 2.089 106 L HA -0.290 4.050 4.340 -0.001 0.000 0.213 106 L C 2.052 178.886 176.870 -0.060 0.000 1.079 106 L CA 1.329 56.144 54.840 -0.041 0.000 0.758 106 L CB -0.754 41.275 42.059 -0.051 0.000 0.891 106 L HN 0.378 nan 8.230 nan 0.000 0.433 107 D N -0.742 119.624 120.400 -0.057 0.000 2.312 107 D HA -0.104 4.535 4.640 -0.001 0.000 0.211 107 D C 2.064 178.338 176.300 -0.044 0.000 0.964 107 D CA 1.633 55.599 54.000 -0.056 0.000 0.877 107 D CB -0.059 40.707 40.800 -0.057 0.000 0.924 107 D HN 0.453 nan 8.370 nan 0.000 0.515 108 T N -2.150 112.384 114.554 -0.033 0.000 3.160 108 T HA -0.002 4.347 4.350 -0.001 0.000 0.257 108 T C 0.945 175.634 174.700 -0.018 0.000 1.147 108 T CA -0.260 61.827 62.100 -0.023 0.000 1.064 108 T CB -0.539 68.321 68.868 -0.014 0.000 0.949 108 T HN -0.028 nan 8.240 nan 0.000 0.526 109 C N 3.118 122.403 119.300 -0.025 0.000 2.239 109 C HA 0.512 4.971 4.460 -0.001 0.000 0.325 109 C C -1.049 173.925 174.990 -0.025 0.000 1.231 109 C CA -1.715 57.301 59.018 -0.003 0.000 1.652 109 C CB 0.871 28.605 27.740 -0.010 0.000 2.284 109 C HN 0.377 nan 8.230 nan 0.000 0.499 110 P HA -0.041 nan 4.420 nan 0.000 0.221 110 P C 0.324 177.429 177.300 -0.326 0.000 1.150 110 P CA 1.293 64.262 63.100 -0.218 0.000 0.800 110 P CB 0.045 31.549 31.700 -0.327 0.000 0.787 111 Y N -1.385 118.894 120.300 -0.036 0.000 2.482 111 Y HA 0.330 4.880 4.550 -0.001 0.000 0.270 111 Y C 1.804 177.677 175.900 -0.045 0.000 1.152 111 Y CA 0.384 58.467 58.100 -0.028 0.000 1.292 111 Y CB -0.758 37.693 38.460 -0.016 0.000 1.070 111 Y HN -0.082 nan 8.280 nan 0.000 0.528 112 G N 0.958 109.778 108.800 0.034 0.000 2.305 112 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.287 112 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.287 112 G C 0.864 175.705 174.900 -0.098 0.000 1.036 112 G CA 0.671 45.732 45.100 -0.065 0.000 0.887 112 G HN 0.538 nan 8.290 nan 0.000 0.505 113 V N -2.495 117.409 119.914 -0.017 0.000 3.541 113 V HA 0.458 4.577 4.120 -0.001 0.000 0.267 113 V C 1.498 177.600 176.094 0.013 0.000 1.213 113 V CA 1.417 63.743 62.300 0.043 0.000 1.149 113 V CB -0.517 31.336 31.823 0.051 0.000 0.822 113 V HN 0.727 nan 8.190 nan 0.000 0.462 114 M N 0.121 119.634 119.600 -0.145 0.000 2.367 114 M HA 0.669 5.149 4.480 -0.001 0.000 0.339 114 M C -1.307 174.820 176.300 -0.290 0.000 1.177 114 M CA -0.576 54.653 55.300 -0.118 0.000 1.068 114 M CB 1.233 33.770 32.600 -0.106 0.000 1.602 114 M HN 0.025 nan 8.290 nan 0.000 0.457 115 Y N 0.666 120.866 120.300 -0.166 0.000 2.485 115 Y HA 0.419 4.968 4.550 -0.001 0.000 0.345 115 Y C -0.871 174.976 175.900 -0.088 0.000 0.998 115 Y CA -0.907 57.028 58.100 -0.275 0.000 1.059 115 Y CB 1.500 39.426 38.460 -0.890 0.000 1.234 115 Y HN 0.736 nan 8.280 nan 0.000 0.461 116 W N 5.236 126.545 121.300 0.016 0.000 2.335 116 W HA 0.202 4.862 4.660 -0.001 0.000 0.306 116 W C -0.691 176.046 176.519 0.363 0.000 1.216 116 W CA -0.379 57.053 57.345 0.145 0.000 1.237 116 W CB 1.001 30.515 29.460 0.090 0.000 1.243 116 W HN 0.549 nan 8.180 nan 0.000 0.493 117 N N 4.933 123.486 118.700 -0.246 0.000 2.420 117 N HA -0.039 4.700 4.740 -0.001 0.000 0.249 117 N C 0.945 176.148 175.510 -0.511 0.000 1.033 117 N CA 0.241 53.192 53.050 -0.165 0.000 0.944 117 N CB 1.058 39.483 38.487 -0.102 0.000 1.113 117 N HN 0.472 nan 8.380 nan 0.000 0.502 118 E N 2.722 122.826 120.200 -0.160 0.000 2.038 118 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 118 E C 1.094 177.657 176.600 -0.061 0.000 1.000 118 E CA 1.207 57.596 56.400 -0.018 0.000 0.803 118 E CB 0.009 29.774 29.700 0.108 0.000 0.750 118 E HN 0.794 nan 8.360 nan 0.000 0.448 119 E N 0.429 120.586 120.200 -0.072 0.000 2.110 119 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 119 E C 1.364 177.911 176.600 -0.089 0.000 0.988 119 E CA 0.966 57.330 56.400 -0.061 0.000 0.804 119 E CB 0.220 29.884 29.700 -0.060 0.000 0.745 119 E HN 0.062 nan 8.360 nan 0.000 0.458 120 E N 0.453 120.560 120.200 -0.155 0.000 2.472 120 E HA 0.019 4.368 4.350 -0.001 0.000 0.196 120 E C -0.109 176.340 176.600 -0.251 0.000 1.033 120 E CA -0.038 56.262 56.400 -0.166 0.000 0.886 120 E CB 0.160 29.770 29.700 -0.149 0.000 0.944 120 E HN 0.255 nan 8.360 nan 0.000 0.492 121 N N 0.699 119.169 118.700 -0.384 0.000 2.688 121 N HA -0.184 4.556 4.740 -0.001 0.000 0.258 121 N C -0.784 174.256 175.510 -0.783 0.000 1.016 121 N CA 0.744 53.519 53.050 -0.457 0.000 0.747 121 N CB -1.054 37.456 38.487 0.039 0.000 0.895 121 N HN 0.073 nan 8.380 nan 0.000 0.543 122 V N -1.033 118.080 119.914 -1.334 0.000 3.147 122 V HA 0.723 4.842 4.120 -0.001 0.000 0.299 122 V C -0.962 174.813 176.094 -0.532 0.000 1.302 122 V CA -0.392 61.487 62.300 -0.702 0.000 1.015 122 V CB 2.120 33.792 31.823 -0.253 0.000 1.086 122 V HN 0.374 nan 8.190 nan 0.000 0.437 123 A N 4.203 127.018 122.820 -0.009 0.000 2.371 123 A HA 0.806 5.125 4.320 -0.001 0.000 0.257 123 A C -0.301 177.268 177.584 -0.025 0.000 1.089 123 A CA -0.138 51.969 52.037 0.116 0.000 0.794 123 A CB 0.603 19.708 19.000 0.174 0.000 1.029 123 A HN 0.862 nan 8.150 nan 0.000 0.488 124 Q N 0.048 119.825 119.800 -0.038 0.000 2.495 124 Q HA 0.650 4.989 4.340 -0.001 0.000 0.287 124 Q C -1.134 174.584 176.000 -0.469 0.000 1.078 124 Q CA -0.971 54.706 55.803 -0.212 0.000 0.793 124 Q CB 2.701 31.459 28.738 0.034 0.000 1.459 124 Q HN 0.879 nan 8.270 nan 0.000 0.422 125 K N -1.929 117.824 120.400 -1.078 0.000 3.328 125 K HA 0.281 4.600 4.320 -0.001 0.000 0.347 125 K C -1.368 174.514 176.600 -1.196 0.000 1.043 125 K CA -0.771 54.826 56.287 -1.149 0.000 0.775 125 K CB -0.188 32.056 32.500 -0.428 0.000 1.452 125 K HN 0.594 nan 8.250 nan 0.000 0.441 126 C N 2.027 121.041 119.300 -0.477 0.000 2.437 126 C HA 0.207 4.666 4.460 -0.001 0.000 0.399 126 C C 1.541 176.487 174.990 -0.074 0.000 1.478 126 C CA 1.166 60.124 59.018 -0.101 0.000 1.538 126 C CB -1.115 26.666 27.740 0.067 0.000 2.506 126 C HN 0.739 nan 8.230 nan 0.000 0.603 127 T N 2.526 117.095 114.554 0.024 0.000 3.044 127 T HA 0.129 4.478 4.350 -0.001 0.000 0.260 127 T C 0.904 175.661 174.700 0.095 0.000 1.019 127 T CA 0.192 62.343 62.100 0.086 0.000 0.921 127 T CB -0.253 68.643 68.868 0.047 0.000 1.053 127 T HN 0.946 nan 8.240 nan 0.000 0.533 128 M N 1.398 121.039 119.600 0.069 0.000 2.302 128 M HA -0.230 4.249 4.480 -0.001 0.000 0.200 128 M C 0.085 176.270 176.300 -0.191 0.000 0.366 128 M CA 0.311 55.536 55.300 -0.126 0.000 0.440 128 M CB -2.134 30.235 32.600 -0.384 0.000 1.475 128 M HN 0.687 nan 8.290 nan 0.000 0.905 129 C N -0.646 118.606 119.300 -0.081 0.000 3.312 129 C HA -0.198 4.261 4.460 -0.001 0.000 0.257 129 C C 2.057 176.808 174.990 -0.398 0.000 1.437 129 C CA 0.533 59.425 59.018 -0.209 0.000 2.089 129 C CB -3.060 24.375 27.740 -0.509 0.000 1.377 129 C HN 0.909 nan 8.230 nan 0.000 0.529 130 A N 1.228 123.938 122.820 -0.182 0.000 1.986 130 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 130 A C 2.109 179.446 177.584 -0.412 0.000 1.171 130 A CA 2.088 54.036 52.037 -0.149 0.000 0.640 130 A CB -0.609 18.499 19.000 0.180 0.000 0.811 130 A HN 1.023 nan 8.150 nan 0.000 0.451 131 H N -0.650 117.807 119.070 -1.023 0.000 2.387 131 H HA -0.006 4.549 4.556 -0.001 0.000 0.299 131 H C 1.821 176.710 175.328 -0.731 0.000 1.090 131 H CA 1.537 56.828 56.048 -1.262 0.000 1.332 131 H CB -0.856 28.022 29.762 -1.473 0.000 1.386 131 H HN 0.464 nan 8.280 nan 0.000 0.516 132 L N 0.317 120.729 121.223 -1.351 0.000 2.131 132 L HA -0.028 4.311 4.340 -0.001 0.000 0.206 132 L C 2.887 179.483 176.870 -0.457 0.000 1.087 132 L CA 0.453 54.651 54.840 -1.070 0.000 0.767 132 L CB -0.243 40.874 42.059 -1.570 0.000 0.917 132 L HN 0.143 nan 8.230 nan 0.000 0.441 133 L N -0.414 120.582 121.223 -0.379 0.000 2.201 133 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 133 L C 1.375 178.248 176.870 0.005 0.000 1.105 133 L CA 0.780 55.545 54.840 -0.126 0.000 0.775 133 L CB -0.443 41.483 42.059 -0.222 0.000 0.913 133 L HN 0.266 nan 8.230 nan 0.000 0.440 134 D N -0.879 119.496 120.400 -0.042 0.000 2.340 134 D HA -0.008 4.631 4.640 -0.001 0.000 0.220 134 D C 0.255 176.578 176.300 0.039 0.000 1.039 134 D CA 0.570 54.605 54.000 0.058 0.000 0.866 134 D CB 0.080 40.961 40.800 0.135 0.000 0.913 134 D HN 0.122 nan 8.370 nan 0.000 0.523 135 D N 0.708 121.102 120.400 -0.010 0.000 2.440 135 D HA 0.055 4.694 4.640 -0.001 0.000 0.239 135 D C 1.069 177.403 176.300 0.057 0.000 1.084 135 D CA -0.312 53.697 54.000 0.016 0.000 0.843 135 D CB 1.321 42.100 40.800 -0.034 0.000 1.097 135 D HN -0.274 nan 8.370 nan 0.000 0.531 136 E N 1.608 121.841 120.200 0.054 0.000 2.130 136 E HA -0.136 4.214 4.350 -0.001 0.000 0.196 136 E C 1.535 178.159 176.600 0.040 0.000 0.998 136 E CA 0.837 57.265 56.400 0.046 0.000 0.806 136 E CB 0.116 29.837 29.700 0.035 0.000 0.738 136 E HN 0.422 nan 8.360 nan 0.000 0.459 137 S N 0.155 115.886 115.700 0.052 0.000 2.402 137 S HA -0.159 4.310 4.470 -0.001 0.000 0.233 137 S C 0.664 175.312 174.600 0.080 0.000 1.030 137 S CA 0.334 58.566 58.200 0.053 0.000 1.003 137 S CB -0.311 62.926 63.200 0.063 0.000 0.813 137 S HN 0.460 nan 8.310 nan 0.000 0.477 138 W N 2.960 124.185 121.300 -0.126 0.000 2.429 138 W HA 0.322 4.981 4.660 -0.001 0.000 0.431 138 W C 1.158 177.584 176.519 -0.155 0.000 1.038 138 W CA -0.544 56.693 57.345 -0.181 0.000 1.635 138 W CB -0.163 29.141 29.460 -0.260 0.000 1.721 138 W HN 0.265 nan 8.180 nan 0.000 0.366 139 A N 6.571 129.114 122.820 -0.462 0.000 1.903 139 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 139 A C -0.317 176.904 177.584 -0.605 0.000 1.191 139 A CA 1.691 53.462 52.037 -0.443 0.000 0.638 139 A CB -1.761 17.035 19.000 -0.341 0.000 0.823 139 A HN 0.490 nan 8.150 nan 0.000 0.451 140 P HA -0.130 nan 4.420 nan 0.000 0.218 140 P C 0.026 177.032 177.300 -0.489 0.000 1.148 140 P CA 1.273 63.856 63.100 -0.860 0.000 0.822 140 P CB -0.144 30.695 31.700 -1.436 0.000 0.784 141 K N -1.339 118.758 120.400 -0.506 0.000 3.096 141 K HA -0.187 4.133 4.320 -0.001 0.000 0.266 141 K C 0.188 176.838 176.600 0.083 0.000 1.043 141 K CA 0.663 56.929 56.287 -0.035 0.000 0.758 141 K CB -2.012 30.500 32.500 0.020 0.000 1.260 141 K HN 0.411 nan 8.250 nan 0.000 0.481 142 M N -4.103 115.518 119.600 0.035 0.000 2.578 142 M HA 0.550 5.029 4.480 -0.001 0.000 0.276 142 M C -3.089 173.040 176.300 -0.285 0.000 1.245 142 M CA -2.483 52.641 55.300 -0.294 0.000 0.871 142 M CB 2.135 34.643 32.600 -0.153 0.000 1.722 142 M HN -0.353 nan 8.290 nan 0.000 0.473 143 P HA 0.213 nan 4.420 nan 0.000 0.271 143 P C 0.052 177.187 177.300 -0.274 0.000 1.244 143 P CA -0.378 62.419 63.100 -0.506 0.000 0.793 143 P CB 0.489 31.837 31.700 -0.586 0.000 0.984 144 R N 0.342 120.691 120.500 -0.252 0.000 2.092 144 R HA -0.073 4.266 4.340 -0.001 0.000 0.231 144 R C 1.969 178.187 176.300 -0.137 0.000 1.119 144 R CA 1.259 57.278 56.100 -0.136 0.000 0.970 144 R CB -1.838 28.352 30.300 -0.183 0.000 0.864 144 R HN 0.567 nan 8.270 nan 0.000 0.440 145 C N 0.617 119.769 119.300 -0.246 0.000 2.396 145 C HA -0.097 4.363 4.460 -0.001 0.000 0.281 145 C C 2.866 177.521 174.990 -0.559 0.000 1.208 145 C CA 0.811 59.606 59.018 -0.372 0.000 1.754 145 C CB -1.471 25.881 27.740 -0.646 0.000 2.044 145 C HN 0.506 nan 8.230 nan 0.000 0.449 146 A N -0.192 122.115 122.820 -0.856 0.000 1.917 146 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 146 A C 2.203 179.678 177.584 -0.181 0.000 1.182 146 A CA 2.245 53.911 52.037 -0.617 0.000 0.633 146 A CB -1.252 17.519 19.000 -0.383 0.000 0.819 146 A HN 0.865 nan 8.150 nan 0.000 0.448 147 H N -0.982 117.966 119.070 -0.203 0.000 2.428 147 H HA -0.038 4.517 4.556 -0.001 0.000 0.296 147 H C 1.492 176.769 175.328 -0.085 0.000 1.062 147 H CA 1.429 57.420 56.048 -0.095 0.000 1.350 147 H CB 0.103 29.875 29.762 0.017 0.000 1.403 147 H HN 0.445 nan 8.280 nan 0.000 0.533 148 N N 0.027 118.661 118.700 -0.110 0.000 2.446 148 N HA -0.042 4.698 4.740 -0.001 0.000 0.179 148 N C 0.267 175.705 175.510 -0.120 0.000 1.054 148 N CA 0.028 53.005 53.050 -0.121 0.000 0.905 148 N CB -0.173 38.281 38.487 -0.054 0.000 0.973 148 N HN 0.147 nan 8.380 nan 0.000 0.448 149 C N -0.305 118.941 119.300 -0.090 0.000 2.634 149 C HA 0.288 4.747 4.460 -0.001 0.000 0.417 149 C C 1.820 176.697 174.990 -0.189 0.000 1.334 149 C CA 0.193 59.187 59.018 -0.040 0.000 1.829 149 C CB -0.059 27.737 27.740 0.093 0.000 2.665 149 C HN 0.563 nan 8.230 nan 0.000 0.614 150 G N 1.457 110.154 108.800 -0.171 0.000 3.441 150 G HA2 0.129 4.088 3.960 -0.001 0.000 0.263 150 G HA3 0.129 4.088 3.960 -0.001 0.000 0.263 150 G C 0.850 175.610 174.900 -0.234 0.000 1.014 150 G CA 0.088 45.037 45.100 -0.252 0.000 0.833 150 G HN 0.685 nan 8.290 nan 0.000 0.514 151 S N 0.563 116.182 115.700 -0.135 0.000 2.578 151 S HA 0.243 4.712 4.470 -0.001 0.000 0.231 151 S C 0.409 175.176 174.600 0.278 0.000 0.994 151 S CA -0.658 57.610 58.200 0.113 0.000 0.956 151 S CB -0.159 63.103 63.200 0.104 0.000 0.870 151 S HN 0.371 nan 8.310 nan 0.000 0.494 152 F N 0.012 120.000 119.950 0.063 0.000 3.091 152 F HA -0.230 4.296 4.527 -0.001 0.000 0.288 152 F C 1.138 176.970 175.800 0.053 0.000 0.907 152 F CA -0.136 57.904 58.000 0.067 0.000 1.028 152 F CB -2.436 36.592 39.000 0.047 0.000 1.022 152 F HN 0.087 nan 8.300 nan 0.000 0.665 153 V N -2.040 117.945 119.914 0.118 0.000 2.446 153 V HA -0.125 3.994 4.120 -0.001 0.000 0.244 153 V C 1.043 177.073 176.094 -0.106 0.000 1.039 153 V CA 1.302 63.574 62.300 -0.048 0.000 1.045 153 V CB -0.232 31.439 31.823 -0.252 0.000 0.681 153 V HN 0.302 nan 8.190 nan 0.000 0.459 154 Y N 0.284 120.632 120.300 0.080 0.000 2.310 154 Y HA 0.527 5.077 4.550 -0.001 0.000 0.326 154 Y C 0.369 176.342 175.900 0.122 0.000 1.151 154 Y CA -0.591 57.565 58.100 0.093 0.000 1.195 154 Y CB 0.764 39.271 38.460 0.079 0.000 1.210 154 Y HN 0.095 nan 8.280 nan 0.000 0.483 155 E N 3.310 123.695 120.200 0.309 0.000 2.325 155 E HA 0.265 4.615 4.350 -0.001 0.000 0.248 155 E C -1.941 174.841 176.600 0.302 0.000 0.912 155 E CA -0.560 55.986 56.400 0.244 0.000 0.782 155 E CB 0.622 30.413 29.700 0.152 0.000 1.264 155 E HN 0.509 nan 8.360 nan 0.000 0.417 156 F N 5.781 125.816 119.950 0.141 0.000 2.420 156 F HA 0.499 5.026 4.527 -0.001 0.000 0.342 156 F C -1.345 174.543 175.800 0.146 0.000 1.113 156 F CA -0.635 57.445 58.000 0.133 0.000 1.059 156 F CB 0.573 39.622 39.000 0.082 0.000 1.128 156 F HN 0.355 nan 8.300 nan 0.000 0.475 157 L N 2.966 123.969 121.223 -0.365 0.000 2.469 157 L HA 0.583 4.922 4.340 -0.001 0.000 0.256 157 L C -1.379 175.390 176.870 -0.168 0.000 1.006 157 L CA -1.463 53.279 54.840 -0.165 0.000 0.832 157 L CB 1.711 43.754 42.059 -0.027 0.000 1.421 157 L HN 0.500 nan 8.230 nan 0.000 0.410 158 K N 0.259 120.630 120.400 -0.048 0.000 2.572 158 K HA 0.735 5.054 4.320 -0.001 0.000 0.244 158 K C -1.124 175.457 176.600 -0.032 0.000 0.965 158 K CA -0.051 56.181 56.287 -0.092 0.000 0.943 158 K CB 1.400 33.783 32.500 -0.195 0.000 1.154 158 K HN 0.955 nan 8.250 nan 0.000 0.447 159 T N 0.504 115.098 114.554 0.066 0.000 2.654 159 T HA 0.392 4.742 4.350 -0.001 0.000 0.289 159 T C -0.746 174.009 174.700 0.093 0.000 1.062 159 T CA -0.421 61.699 62.100 0.034 0.000 1.041 159 T CB 1.149 69.999 68.868 -0.030 0.000 1.417 159 T HN 0.594 nan 8.240 nan 0.000 0.510 160 T N 0.648 115.214 114.554 0.021 0.000 2.882 160 T HA 0.433 4.782 4.350 -0.001 0.000 0.287 160 T C -1.954 172.752 174.700 0.012 0.000 1.014 160 T CA -1.246 60.874 62.100 0.033 0.000 1.049 160 T CB 0.745 69.612 68.868 -0.003 0.000 1.001 160 T HN 0.305 nan 8.240 nan 0.000 0.525 161 P HA -0.058 nan 4.420 nan 0.000 0.216 161 P C 1.227 178.492 177.300 -0.059 0.000 1.150 161 P CA 0.941 64.069 63.100 0.046 0.000 0.837 161 P CB 0.090 31.850 31.700 0.100 0.000 0.786 162 E N -0.193 119.982 120.200 -0.041 0.000 2.031 162 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 162 E C 2.179 178.722 176.600 -0.094 0.000 0.994 162 E CA 1.650 58.018 56.400 -0.053 0.000 0.800 162 E CB -1.334 28.347 29.700 -0.032 0.000 0.752 162 E HN 0.113 nan 8.360 nan 0.000 0.447 163 A N 0.393 123.149 122.820 -0.107 0.000 1.933 163 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 163 A C 2.172 179.629 177.584 -0.211 0.000 1.175 163 A CA 1.929 53.888 52.037 -0.130 0.000 0.628 163 A CB -0.491 18.444 19.000 -0.109 0.000 0.814 163 A HN 0.266 nan 8.150 nan 0.000 0.444 164 M N 0.084 119.484 119.600 -0.332 0.000 2.132 164 M HA 0.063 4.542 4.480 -0.001 0.000 0.263 164 M C 2.136 178.202 176.300 -0.390 0.000 1.065 164 M CA 1.626 56.613 55.300 -0.522 0.000 1.122 164 M CB -0.622 31.351 32.600 -1.045 0.000 1.365 164 M HN 0.352 nan 8.290 nan 0.000 0.411 165 A N -0.105 122.562 122.820 -0.255 0.000 1.933 165 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 165 A C 2.267 179.767 177.584 -0.139 0.000 1.175 165 A CA 2.086 54.027 52.037 -0.160 0.000 0.628 165 A CB -0.849 18.104 19.000 -0.079 0.000 0.814 165 A HN 0.618 nan 8.150 nan 0.000 0.444 166 K N -0.107 120.215 120.400 -0.130 0.000 2.057 166 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 166 K C 2.173 178.706 176.600 -0.112 0.000 1.049 166 K CA 1.734 57.962 56.287 -0.098 0.000 0.931 166 K CB -0.203 32.248 32.500 -0.082 0.000 0.714 166 K HN 0.433 nan 8.250 nan 0.000 0.440 167 K N 0.473 120.779 120.400 -0.158 0.000 2.057 167 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 167 K C 1.913 178.412 176.600 -0.168 0.000 1.049 167 K CA 1.337 57.528 56.287 -0.159 0.000 0.931 167 K CB 0.020 32.397 32.500 -0.205 0.000 0.714 167 K HN 0.012 nan 8.250 nan 0.000 0.440 168 V N 1.534 121.306 119.914 -0.237 0.000 2.287 168 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 168 V C 2.332 178.375 176.094 -0.085 0.000 1.053 168 V CA 2.337 64.508 62.300 -0.215 0.000 1.027 168 V CB -0.489 31.177 31.823 -0.261 0.000 0.646 168 V HN 0.499 nan 8.190 nan 0.000 0.447 169 E N -0.228 119.932 120.200 -0.068 0.000 2.152 169 E HA -0.208 4.141 4.350 -0.001 0.000 0.192 169 E C 2.127 178.715 176.600 -0.020 0.000 0.983 169 E CA 1.158 57.541 56.400 -0.027 0.000 0.818 169 E CB -0.008 29.677 29.700 -0.024 0.000 0.758 169 E HN 0.721 nan 8.360 nan 0.000 0.467 170 E N 0.208 120.388 120.200 -0.034 0.000 2.107 170 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 170 E C 1.578 178.173 176.600 -0.008 0.000 0.982 170 E CA 1.029 57.416 56.400 -0.021 0.000 0.809 170 E CB 0.103 29.785 29.700 -0.030 0.000 0.756 170 E HN 0.324 nan 8.360 nan 0.000 0.459 171 E N -0.463 119.729 120.200 -0.013 0.000 2.472 171 E HA 0.102 4.451 4.350 -0.001 0.000 0.196 171 E C 0.521 177.144 176.600 0.037 0.000 1.033 171 E CA 0.201 56.607 56.400 0.010 0.000 0.886 171 E CB 0.878 30.577 29.700 -0.001 0.000 0.944 171 E HN 0.286 nan 8.360 nan 0.000 0.492 172 G N 2.259 111.078 108.800 0.031 0.000 2.295 172 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.287 172 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.287 172 G C 0.098 175.056 174.900 0.098 0.000 1.055 172 G CA -0.017 45.122 45.100 0.064 0.000 0.922 172 G HN 0.146 nan 8.290 nan 0.000 0.503 173 L N -0.661 120.606 121.223 0.074 0.000 2.439 173 L HA 0.504 4.843 4.340 -0.001 0.000 0.269 173 L C 0.862 177.877 176.870 0.242 0.000 1.179 173 L CA 0.189 55.113 54.840 0.140 0.000 0.828 173 L CB 0.539 42.617 42.059 0.031 0.000 1.106 173 L HN 0.372 nan 8.230 nan 0.000 0.467 174 E N 0.829 121.221 120.200 0.320 0.000 2.410 174 E HA 0.661 5.010 4.350 -0.001 0.000 0.269 174 E C -1.296 175.507 176.600 0.338 0.000 0.937 174 E CA -0.821 55.764 56.400 0.307 0.000 0.793 174 E CB 2.801 32.643 29.700 0.237 0.000 1.314 174 E HN 0.384 nan 8.360 nan 0.000 0.447 175 V N -1.930 118.126 119.914 0.238 0.000 3.074 175 V HA 0.603 4.722 4.120 -0.001 0.000 0.314 175 V C -0.350 175.862 176.094 0.196 0.000 1.117 175 V CA -1.037 61.375 62.300 0.186 0.000 1.014 175 V CB 1.301 33.131 31.823 0.012 0.000 1.057 175 V HN 0.597 nan 8.190 nan 0.000 0.438 176 I N 1.710 122.410 120.570 0.216 0.000 2.474 176 I HA 0.325 4.494 4.170 -0.001 0.000 0.287 176 I C 0.669 176.964 176.117 0.296 0.000 1.048 176 I CA -0.406 61.025 61.300 0.219 0.000 1.383 176 I CB 0.830 38.985 38.000 0.258 0.000 1.412 176 I HN 0.825 nan 8.210 nan 0.000 0.531 177 K N 3.902 124.402 120.400 0.168 0.000 3.451 177 K HA -0.177 4.142 4.320 -0.001 0.000 0.273 177 K C -2.099 174.572 176.600 0.118 0.000 0.944 177 K CA -0.221 56.120 56.287 0.090 0.000 0.734 177 K CB -1.022 31.444 32.500 -0.057 0.000 1.437 177 K HN 0.485 nan 8.250 nan 0.000 0.454 178 P HA -0.254 nan 4.420 nan 0.000 0.216 178 P C 1.346 178.693 177.300 0.078 0.000 1.150 178 P CA 1.300 64.464 63.100 0.106 0.000 0.837 178 P CB 0.069 31.830 31.700 0.102 0.000 0.786 179 E N 0.601 120.834 120.200 0.056 0.000 2.273 179 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 179 E C 1.655 178.270 176.600 0.026 0.000 1.002 179 E CA 1.169 57.591 56.400 0.036 0.000 0.828 179 E CB -1.293 28.420 29.700 0.023 0.000 0.747 179 E HN 0.321 nan 8.360 nan 0.000 0.491 180 L N 0.107 121.344 121.223 0.024 0.000 2.395 180 L HA 0.104 4.443 4.340 -0.001 0.000 0.218 180 L C 1.634 178.527 176.870 0.038 0.000 1.130 180 L CA 0.566 55.412 54.840 0.010 0.000 0.826 180 L CB -0.575 41.465 42.059 -0.031 0.000 0.941 180 L HN 0.367 nan 8.230 nan 0.000 0.451 181 G N 0.611 109.447 108.800 0.060 0.000 2.179 181 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.257 181 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.257 181 G C 0.887 175.832 174.900 0.074 0.000 1.010 181 G CA 0.709 45.847 45.100 0.064 0.000 0.736 181 G HN 0.426 nan 8.290 nan 0.000 0.513 182 T N -2.263 112.353 114.554 0.103 0.000 3.067 182 T HA 0.266 4.615 4.350 -0.001 0.000 0.261 182 T C 1.009 175.757 174.700 0.080 0.000 1.110 182 T CA 0.977 63.142 62.100 0.107 0.000 1.113 182 T CB -0.075 68.906 68.868 0.188 0.000 0.917 182 T HN 0.852 nan 8.240 nan 0.000 0.499 183 K N 1.330 121.777 120.400 0.079 0.000 4.361 183 K HA -0.098 4.221 4.320 -0.001 0.000 0.294 183 K C -2.756 173.842 176.600 -0.003 0.000 0.970 183 K CA -0.120 56.199 56.287 0.053 0.000 0.913 183 K CB -1.401 31.145 32.500 0.076 0.000 1.583 183 K HN 0.379 nan 8.250 nan 0.000 0.438 184 P HA -0.077 nan 4.420 nan 0.000 0.268 184 P C 0.373 177.521 177.300 -0.253 0.000 1.208 184 P CA 0.063 63.051 63.100 -0.186 0.000 0.777 184 P CB 0.462 32.008 31.700 -0.255 0.000 0.875 185 R N 0.645 121.059 120.500 -0.143 0.000 2.432 185 R HA 0.252 4.591 4.340 -0.001 0.000 0.260 185 R C -0.762 175.552 176.300 0.024 0.000 0.935 185 R CA -0.065 56.043 56.100 0.014 0.000 1.080 185 R CB -0.052 30.250 30.300 0.005 0.000 1.155 185 R HN 0.125 nan 8.270 nan 0.000 0.531 186 V N 2.586 122.390 119.914 -0.183 0.000 2.328 186 V HA 0.326 4.446 4.120 -0.001 0.000 0.278 186 V C -1.004 174.883 176.094 -0.345 0.000 1.021 186 V CA -0.682 61.539 62.300 -0.131 0.000 0.838 186 V CB 0.349 32.106 31.823 -0.110 0.000 0.999 186 V HN 0.103 nan 8.190 nan 0.000 0.447 187 Y N 3.757 123.966 120.300 -0.151 0.000 2.453 187 Y HA 0.656 5.205 4.550 -0.001 0.000 0.326 187 Y C -0.353 175.321 175.900 -0.377 0.000 1.186 187 Y CA -0.821 57.196 58.100 -0.138 0.000 1.200 187 Y CB 1.400 39.854 38.460 -0.009 0.000 1.247 187 Y HN 0.497 nan 8.280 nan 0.000 0.482 188 Y N 0.630 121.054 120.300 0.207 0.000 2.409 188 Y HA 0.435 4.984 4.550 -0.001 0.000 0.343 188 Y C -0.203 175.768 175.900 0.119 0.000 0.973 188 Y CA -1.271 56.897 58.100 0.113 0.000 1.064 188 Y CB 1.910 40.406 38.460 0.060 0.000 1.207 188 Y HN 0.360 nan 8.280 nan 0.000 0.452 189 K N 2.649 123.177 120.400 0.212 0.000 2.182 189 K HA 0.327 4.646 4.320 -0.001 0.000 0.262 189 K C -0.383 176.296 176.600 0.132 0.000 0.957 189 K CA -0.370 56.011 56.287 0.156 0.000 0.842 189 K CB 0.527 33.089 32.500 0.103 0.000 1.099 189 K HN 0.813 nan 8.250 nan 0.000 0.438 190 N N 2.889 121.676 118.700 0.145 0.000 2.754 190 N HA -0.206 4.533 4.740 -0.001 0.000 0.248 190 N C 0.365 175.789 175.510 -0.143 0.000 1.093 190 N CA 0.432 53.497 53.050 0.025 0.000 0.699 190 N CB -0.944 37.504 38.487 -0.065 0.000 1.016 190 N HN 0.559 nan 8.380 nan 0.000 0.552 191 L N 0.496 121.761 121.223 0.071 0.000 2.362 191 L HA -0.098 4.242 4.340 -0.001 0.000 0.219 191 L C 2.234 179.138 176.870 0.055 0.000 1.134 191 L CA 1.550 56.429 54.840 0.066 0.000 0.807 191 L CB -0.626 41.517 42.059 0.141 0.000 0.927 191 L HN 0.450 nan 8.230 nan 0.000 0.447 192 Y N -2.043 118.327 120.300 0.118 0.000 2.333 192 Y HA -0.133 4.416 4.550 -0.001 0.000 0.290 192 Y C 2.271 178.232 175.900 0.102 0.000 1.144 192 Y CA 0.766 58.926 58.100 0.101 0.000 1.228 192 Y CB -0.930 37.584 38.460 0.090 0.000 0.985 192 Y HN -0.015 nan 8.280 nan 0.000 0.542 193 R N -0.084 120.089 120.500 -0.546 0.000 2.105 193 R HA -0.166 4.174 4.340 -0.001 0.000 0.239 193 R C 1.991 178.272 176.300 -0.033 0.000 1.135 193 R CA 1.730 57.657 56.100 -0.289 0.000 0.967 193 R CB -1.100 28.991 30.300 -0.348 0.000 0.861 193 R HN 0.543 nan 8.270 nan 0.000 0.442 194 F N 1.102 120.970 119.950 -0.136 0.000 2.446 194 F HA 0.061 4.587 4.527 -0.002 0.000 0.292 194 F C 1.812 177.580 175.800 -0.053 0.000 1.096 194 F CA 0.778 58.720 58.000 -0.096 0.000 1.438 194 F CB 0.379 39.307 39.000 -0.119 0.000 1.107 194 F HN -0.045 nan 8.300 nan 0.000 0.546 195 E N -0.419 119.845 120.200 0.107 0.000 2.307 195 E HA 0.027 4.376 4.350 -0.001 0.000 0.195 195 E C 0.459 177.079 176.600 0.033 0.000 0.975 195 E CA 0.213 56.649 56.400 0.060 0.000 0.878 195 E CB 0.352 30.129 29.700 0.128 0.000 0.845 195 E HN 0.092 nan 8.360 nan 0.000 0.488 196 K N 0.713 121.163 120.400 0.084 0.000 2.450 196 K HA 0.389 4.709 4.320 -0.001 0.000 0.248 196 K C 0.101 176.733 176.600 0.052 0.000 1.056 196 K CA -0.562 55.780 56.287 0.092 0.000 0.974 196 K CB 0.600 33.204 32.500 0.173 0.000 1.334 196 K HN -0.094 nan 8.250 nan 0.000 0.516 197 N N -0.459 118.266 118.700 0.041 0.000 2.761 197 N HA 0.427 5.166 4.740 -0.001 0.000 0.283 197 N C -1.050 174.481 175.510 0.034 0.000 1.377 197 N CA -0.409 52.612 53.050 -0.048 0.000 0.791 197 N CB 1.748 40.151 38.487 -0.139 0.000 1.540 197 N HN 0.470 nan 8.380 nan 0.000 0.539 198 Y N -2.698 117.593 120.300 -0.015 0.000 2.677 198 Y HA 0.777 5.326 4.550 -0.001 0.000 0.334 198 Y C -1.257 174.624 175.900 -0.031 0.000 1.154 198 Y CA -1.147 56.945 58.100 -0.014 0.000 1.070 198 Y CB 0.704 39.163 38.460 -0.002 0.000 1.294 198 Y HN 0.179 nan 8.280 nan 0.000 0.475 199 V N 1.027 121.131 119.914 0.317 0.000 2.709 199 V HA 0.796 4.916 4.120 -0.001 0.000 0.308 199 V C -1.078 175.100 176.094 0.139 0.000 1.062 199 V CA 0.227 62.654 62.300 0.211 0.000 0.901 199 V CB 1.728 33.677 31.823 0.209 0.000 1.003 199 V HN 1.226 nan 8.190 nan 0.000 0.425 200 T N 4.204 118.712 114.554 -0.076 0.000 2.812 200 T HA 0.963 5.312 4.350 -0.001 0.000 0.294 200 T C -0.829 173.471 174.700 -0.666 0.000 1.159 200 T CA 0.265 62.016 62.100 -0.582 0.000 1.008 200 T CB 1.802 70.422 68.868 -0.414 0.000 1.289 200 T HN 1.997 nan 8.240 nan 0.000 0.514 201 A N -0.031 122.201 122.820 -0.979 0.000 2.515 201 A HA 0.763 5.082 4.320 -0.001 0.000 0.292 201 A C -0.681 176.617 177.584 -0.477 0.000 1.065 201 A CA -0.296 51.398 52.037 -0.571 0.000 0.641 201 A CB 0.594 19.439 19.000 -0.258 0.000 1.306 201 A HN 1.360 nan 8.150 nan 0.000 0.441 202 G N 0.146 108.773 108.800 -0.288 0.000 2.644 202 G HA2 0.593 4.552 3.960 -0.001 0.000 0.300 202 G HA3 0.593 4.552 3.960 -0.001 0.000 0.300 202 G C -1.204 173.753 174.900 0.096 0.000 1.395 202 G CA -0.320 44.704 45.100 -0.127 0.000 0.964 202 G HN 0.498 nan 8.290 nan 0.000 0.511 203 I N 2.205 122.867 120.570 0.152 0.000 2.342 203 I HA 0.371 4.540 4.170 -0.001 0.000 0.291 203 I C 0.187 176.422 176.117 0.196 0.000 1.010 203 I CA -0.271 61.125 61.300 0.160 0.000 1.308 203 I CB 1.391 39.505 38.000 0.189 0.000 1.400 203 I HN 0.223 nan 8.210 nan 0.000 0.488 204 L N 6.430 127.729 121.223 0.126 0.000 2.346 204 L HA 0.737 5.076 4.340 -0.001 0.000 0.274 204 L C -0.887 175.994 176.870 0.019 0.000 1.007 204 L CA -0.989 53.907 54.840 0.094 0.000 0.818 204 L CB 2.054 44.124 42.059 0.019 0.000 1.284 204 L HN 0.159 nan 8.230 nan 0.000 0.424 205 V N 1.944 121.878 119.914 0.034 0.000 2.482 205 V HA 0.244 4.364 4.120 -0.001 0.000 0.295 205 V C -0.103 175.990 176.094 -0.002 0.000 1.026 205 V CA -0.385 61.882 62.300 -0.055 0.000 0.856 205 V CB 1.398 33.106 31.823 -0.192 0.000 1.001 205 V HN 0.909 nan 8.190 nan 0.000 0.424 206 Q N 3.289 123.073 119.800 -0.025 0.000 2.481 206 Q HA -0.275 4.065 4.340 -0.001 0.000 0.272 206 Q C 1.236 177.231 176.000 -0.009 0.000 1.157 206 Q CA 0.941 56.737 55.803 -0.012 0.000 0.935 206 Q CB -1.366 27.374 28.738 0.003 0.000 1.338 206 Q HN 1.662 nan 8.270 nan 0.000 0.494 207 G N -0.987 107.799 108.800 -0.024 0.000 2.176 207 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.253 207 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.253 207 G C -0.233 174.649 174.900 -0.031 0.000 0.979 207 G CA 0.296 45.369 45.100 -0.045 0.000 0.641 207 G HN 0.400 nan 8.290 nan 0.000 0.530 208 D N -0.345 120.068 120.400 0.021 0.000 2.340 208 D HA 0.485 5.124 4.640 -0.001 0.000 0.240 208 D C 0.554 176.923 176.300 0.115 0.000 1.001 208 D CA -0.283 53.751 54.000 0.057 0.000 0.888 208 D CB 1.502 42.345 40.800 0.071 0.000 1.310 208 D HN 0.154 nan 8.370 nan 0.000 0.474 209 C N 1.784 121.163 119.300 0.132 0.000 2.590 209 C HA 0.042 4.501 4.460 -0.001 0.000 0.411 209 C C 0.462 175.574 174.990 0.203 0.000 1.420 209 C CA -0.284 58.843 59.018 0.182 0.000 1.643 209 C CB -1.584 26.269 27.740 0.189 0.000 2.528 209 C HN 0.361 nan 8.230 nan 0.000 0.606 210 F N 3.498 123.488 119.950 0.066 0.000 2.405 210 F HA 0.364 4.890 4.527 -0.001 0.000 0.355 210 F C 0.356 176.191 175.800 0.059 0.000 1.121 210 F CA -0.323 57.709 58.000 0.053 0.000 1.112 210 F CB 0.401 39.427 39.000 0.044 0.000 1.126 210 F HN 0.653 nan 8.300 nan 0.000 0.481 211 E N 3.460 123.323 120.200 -0.562 0.000 2.231 211 E HA 0.472 4.821 4.350 -0.001 0.000 0.277 211 E C 0.618 176.869 176.600 -0.582 0.000 0.999 211 E CA 0.181 56.350 56.400 -0.386 0.000 0.827 211 E CB 1.183 30.752 29.700 -0.218 0.000 1.101 211 E HN 0.966 nan 8.360 nan 0.000 0.393 212 G N 2.373 111.033 108.800 -0.233 0.000 2.157 212 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.248 212 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.248 212 G C 0.194 175.119 174.900 0.041 0.000 0.979 212 G CA 0.018 45.039 45.100 -0.131 0.000 0.650 212 G HN 0.762 nan 8.290 nan 0.000 0.529 213 A N 0.026 122.953 122.820 0.178 0.000 2.425 213 A HA 0.612 4.931 4.320 -0.001 0.000 0.249 213 A C 0.577 178.259 177.584 0.163 0.000 1.084 213 A CA 0.360 52.610 52.037 0.354 0.000 0.781 213 A CB 0.348 19.611 19.000 0.438 0.000 1.019 213 A HN 0.424 nan 8.150 nan 0.000 0.490 214 K N 1.372 121.848 120.400 0.127 0.000 2.248 214 K HA 0.498 4.817 4.320 -0.001 0.000 0.281 214 K C -1.089 175.528 176.600 0.029 0.000 1.054 214 K CA -0.303 56.026 56.287 0.070 0.000 0.903 214 K CB 1.473 34.011 32.500 0.063 0.000 1.077 214 K HN 0.412 nan 8.250 nan 0.000 0.474 215 V N 3.280 123.194 119.914 -0.000 0.000 2.555 215 V HA 0.438 4.558 4.120 -0.001 0.000 0.302 215 V C -0.406 175.717 176.094 0.049 0.000 1.038 215 V CA -0.988 61.267 62.300 -0.075 0.000 0.887 215 V CB 1.823 33.387 31.823 -0.431 0.000 0.991 215 V HN 0.424 nan 8.190 nan 0.000 0.434 216 V N 5.069 124.976 119.914 -0.012 0.000 2.709 216 V HA 0.539 4.658 4.120 -0.001 0.000 0.308 216 V C -0.768 175.227 176.094 -0.164 0.000 1.062 216 V CA -0.642 61.604 62.300 -0.091 0.000 0.901 216 V CB 2.035 33.823 31.823 -0.059 0.000 1.003 216 V HN 0.690 nan 8.190 nan 0.000 0.425 217 L N 4.888 125.874 121.223 -0.396 0.000 2.317 217 L HA 0.684 5.023 4.340 -0.001 0.000 0.281 217 L C -0.365 176.426 176.870 -0.132 0.000 1.024 217 L CA 0.149 54.802 54.840 -0.312 0.000 0.810 217 L CB 1.291 42.949 42.059 -0.670 0.000 1.240 217 L HN 0.641 nan 8.230 nan 0.000 0.427 218 K N 2.449 122.855 120.400 0.011 0.000 2.426 218 K HA 0.745 5.064 4.320 -0.001 0.000 0.251 218 K C -1.300 175.346 176.600 0.076 0.000 0.941 218 K CA -0.747 55.556 56.287 0.028 0.000 0.808 218 K CB 2.172 34.671 32.500 -0.002 0.000 1.265 218 K HN 0.644 nan 8.250 nan 0.000 0.432 219 S N -0.461 115.237 115.700 -0.003 0.000 2.672 219 S HA 0.545 5.014 4.470 -0.001 0.000 0.291 219 S C 0.560 175.100 174.600 -0.101 0.000 1.145 219 S CA -0.127 57.992 58.200 -0.135 0.000 1.013 219 S CB 1.357 64.411 63.200 -0.243 0.000 1.017 219 S HN 0.959 nan 8.310 nan 0.000 0.487 220 G N 1.705 110.443 108.800 -0.104 0.000 2.155 220 G HA2 0.108 4.067 3.960 -0.001 0.000 0.257 220 G HA3 0.108 4.067 3.960 -0.001 0.000 0.257 220 G C 1.280 176.151 174.900 -0.048 0.000 0.983 220 G CA 0.780 45.837 45.100 -0.073 0.000 0.676 220 G HN 2.497 nan 8.290 nan 0.000 0.528 221 G N -1.043 107.732 108.800 -0.041 0.000 2.213 221 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.236 221 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.236 221 G C 0.294 175.179 174.900 -0.026 0.000 0.991 221 G CA 1.035 46.118 45.100 -0.029 0.000 0.629 221 G HN 1.798 nan 8.290 nan 0.000 0.517 222 K N 0.942 121.325 120.400 -0.029 0.000 2.159 222 K HA 0.669 4.988 4.320 -0.001 0.000 0.266 222 K C -0.066 176.517 176.600 -0.029 0.000 0.975 222 K CA -0.797 55.474 56.287 -0.027 0.000 0.865 222 K CB 2.278 34.763 32.500 -0.025 0.000 1.087 222 K HN 0.207 nan 8.250 nan 0.000 0.446 223 E N 2.348 122.527 120.200 -0.036 0.000 2.558 223 E HA -0.068 4.281 4.350 -0.001 0.000 0.255 223 E C -0.062 176.501 176.600 -0.061 0.000 0.968 223 E CA -0.144 56.222 56.400 -0.057 0.000 0.939 223 E CB 0.642 30.307 29.700 -0.059 0.000 0.921 223 E HN 0.552 nan 8.360 nan 0.000 0.477 224 V N 3.604 123.466 119.914 -0.087 0.000 3.379 224 V HA 0.341 4.460 4.120 -0.001 0.000 0.249 224 V C 0.349 176.346 176.094 -0.163 0.000 1.184 224 V CA 0.861 63.115 62.300 -0.077 0.000 1.106 224 V CB 0.310 32.133 31.823 0.001 0.000 0.826 224 V HN 0.743 nan 8.190 nan 0.000 0.465 225 A N -0.177 122.466 122.820 -0.295 0.000 2.566 225 A HA 0.816 5.136 4.320 -0.001 0.000 0.290 225 A C -0.767 176.551 177.584 -0.442 0.000 1.071 225 A CA 0.255 52.063 52.037 -0.382 0.000 0.658 225 A CB 1.552 20.211 19.000 -0.569 0.000 1.285 225 A HN 0.558 nan 8.150 nan 0.000 0.427 226 S N -0.853 114.732 115.700 -0.192 0.000 2.567 226 S HA 1.027 5.496 4.470 -0.001 0.000 0.270 226 S C -0.578 174.173 174.600 0.251 0.000 1.152 226 S CA 0.102 58.311 58.200 0.016 0.000 0.835 226 S CB 1.085 64.279 63.200 -0.011 0.000 1.115 226 S HN 2.745 nan 8.310 nan 0.000 0.459 227 A N 0.781 123.755 122.820 0.256 0.000 2.515 227 A HA 0.742 5.061 4.320 -0.001 0.000 0.292 227 A C -1.915 175.731 177.584 0.103 0.000 1.065 227 A CA -0.915 51.230 52.037 0.181 0.000 0.641 227 A CB 0.766 19.895 19.000 0.215 0.000 1.306 227 A HN 0.833 nan 8.150 nan 0.000 0.441 228 E N 0.850 121.095 120.200 0.075 0.000 2.212 228 E HA 0.526 4.876 4.350 -0.001 0.000 0.268 228 E C -0.443 176.195 176.600 0.063 0.000 0.902 228 E CA -0.594 55.843 56.400 0.061 0.000 0.779 228 E CB 1.895 31.621 29.700 0.043 0.000 1.172 228 E HN 0.793 nan 8.360 nan 0.000 0.409 229 T N 0.533 115.136 114.554 0.082 0.000 2.930 229 T HA 0.058 4.407 4.350 -0.001 0.000 0.306 229 T C 0.450 175.168 174.700 0.030 0.000 1.045 229 T CA -0.872 61.284 62.100 0.092 0.000 1.134 229 T CB 0.258 69.217 68.868 0.151 0.000 0.961 229 T HN 0.492 nan 8.240 nan 0.000 0.545 230 N N 1.687 120.391 118.700 0.008 0.000 2.328 230 N HA 0.142 4.881 4.740 -0.001 0.000 0.277 230 N C 0.804 176.290 175.510 -0.041 0.000 1.286 230 N CA -1.173 51.868 53.050 -0.014 0.000 0.949 230 N CB -0.290 38.160 38.487 -0.061 0.000 1.136 230 N HN 0.724 nan 8.380 nan 0.000 0.550 231 F N -3.153 116.729 119.950 -0.113 0.000 2.641 231 F HA 0.255 4.782 4.527 -0.001 0.000 0.298 231 F C 0.823 176.477 175.800 -0.243 0.000 1.146 231 F CA 0.149 58.019 58.000 -0.216 0.000 1.464 231 F CB -0.549 38.266 39.000 -0.309 0.000 1.101 231 F HN 0.260 nan 8.300 nan 0.000 0.585 232 F N 0.972 120.630 119.950 -0.486 0.000 2.664 232 F HA 0.386 4.912 4.527 -0.001 0.000 0.303 232 F C 1.853 177.582 175.800 -0.119 0.000 1.092 232 F CA 0.224 58.028 58.000 -0.326 0.000 1.305 232 F CB 0.398 39.113 39.000 -0.475 0.000 1.054 232 F HN 0.187 nan 8.300 nan 0.000 0.565 233 G N 1.140 109.981 108.800 0.068 0.000 2.179 233 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.257 233 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.257 233 G C -0.030 174.922 174.900 0.088 0.000 1.010 233 G CA 0.044 45.214 45.100 0.118 0.000 0.736 233 G HN 0.425 nan 8.290 nan 0.000 0.513 234 E N -0.971 119.231 120.200 0.004 0.000 2.232 234 E HA 0.759 5.109 4.350 -0.001 0.000 0.265 234 E C -0.089 176.482 176.600 -0.048 0.000 1.001 234 E CA -0.719 55.614 56.400 -0.112 0.000 0.870 234 E CB 1.239 30.799 29.700 -0.233 0.000 1.175 234 E HN 0.585 nan 8.360 nan 0.000 0.407 235 F N -1.113 118.700 119.950 -0.229 0.000 2.645 235 F HA 0.671 5.197 4.527 -0.001 0.000 0.310 235 F C -1.243 174.281 175.800 -0.460 0.000 1.102 235 F CA -1.161 56.626 58.000 -0.357 0.000 0.952 235 F CB 1.617 40.358 39.000 -0.432 0.000 1.326 235 F HN 0.224 nan 8.300 nan 0.000 0.456 236 K N 2.762 122.928 120.400 -0.390 0.000 2.656 236 K HA 0.435 4.754 4.320 -0.001 0.000 0.253 236 K C -2.445 174.012 176.600 -0.238 0.000 1.002 236 K CA -0.410 55.634 56.287 -0.405 0.000 0.880 236 K CB 1.149 33.409 32.500 -0.399 0.000 1.232 236 K HN 0.765 nan 8.250 nan 0.000 0.456 237 F N 3.293 123.325 119.950 0.136 0.000 2.334 237 F HA 0.244 4.770 4.527 -0.001 0.000 0.367 237 F C 0.763 176.603 175.800 0.068 0.000 1.115 237 F CA -0.776 57.272 58.000 0.080 0.000 1.116 237 F CB 0.990 40.034 39.000 0.073 0.000 1.230 237 F HN 0.459 nan 8.300 nan 0.000 0.484 238 D N 1.786 122.308 120.400 0.204 0.000 2.529 238 D HA 0.522 5.161 4.640 -0.001 0.000 0.273 238 D C 0.422 176.757 176.300 0.058 0.000 1.197 238 D CA 0.319 54.433 54.000 0.190 0.000 1.070 238 D CB 1.620 42.551 40.800 0.218 0.000 1.134 238 D HN 0.593 nan 8.370 nan 0.000 0.590 239 A N -0.037 122.847 122.820 0.106 0.000 2.822 239 A HA -0.193 4.126 4.320 -0.001 0.000 0.287 239 A C -0.149 177.459 177.584 0.039 0.000 1.479 239 A CA 0.671 52.730 52.037 0.037 0.000 0.779 239 A CB -2.282 16.561 19.000 -0.262 0.000 1.022 239 A HN 0.358 nan 8.150 nan 0.000 0.532 240 L N 0.636 121.886 121.223 0.045 0.000 2.292 240 L HA 0.404 4.743 4.340 -0.001 0.000 0.284 240 L C 0.320 177.245 176.870 0.092 0.000 1.065 240 L CA -0.882 53.963 54.840 0.008 0.000 0.806 240 L CB 0.871 42.817 42.059 -0.189 0.000 1.175 240 L HN 0.297 nan 8.230 nan 0.000 0.431 241 D N 1.704 122.208 120.400 0.175 0.000 2.354 241 D HA 0.137 4.776 4.640 -0.001 0.000 0.247 241 D C -0.074 176.347 176.300 0.202 0.000 1.138 241 D CA -0.363 53.730 54.000 0.154 0.000 0.958 241 D CB 0.793 41.671 40.800 0.129 0.000 1.144 241 D HN 0.385 nan 8.370 nan 0.000 0.458 242 N N 0.008 118.781 118.700 0.122 0.000 2.441 242 N HA 0.383 5.122 4.740 -0.001 0.000 0.251 242 N C 0.611 176.183 175.510 0.105 0.000 1.242 242 N CA 0.420 53.537 53.050 0.113 0.000 0.898 242 N CB 1.015 39.533 38.487 0.051 0.000 1.100 242 N HN 0.623 nan 8.380 nan 0.000 0.443 243 G N -0.242 108.619 108.800 0.101 0.000 2.362 243 G HA2 0.047 4.006 3.960 -0.001 0.000 0.288 243 G HA3 0.047 4.006 3.960 -0.001 0.000 0.288 243 G C -1.726 173.145 174.900 -0.048 0.000 1.305 243 G CA -0.793 44.280 45.100 -0.045 0.000 0.910 243 G HN 0.552 nan 8.290 nan 0.000 0.518 244 E N -0.680 119.391 120.200 -0.214 0.000 2.204 244 E HA 0.716 5.065 4.350 -0.001 0.000 0.276 244 E C -1.307 175.103 176.600 -0.318 0.000 0.974 244 E CA -0.719 55.612 56.400 -0.115 0.000 0.815 244 E CB 1.217 30.872 29.700 -0.076 0.000 1.119 244 E HN 0.448 nan 8.360 nan 0.000 0.393 245 Y N 0.548 120.858 120.300 0.016 0.000 2.609 245 Y HA 0.400 4.949 4.550 -0.001 0.000 0.342 245 Y C -0.293 175.621 175.900 0.023 0.000 1.058 245 Y CA -0.852 57.257 58.100 0.015 0.000 1.055 245 Y CB 2.575 41.053 38.460 0.030 0.000 1.292 245 Y HN 0.344 nan 8.280 nan 0.000 0.476 246 T N 1.696 116.361 114.554 0.185 0.000 2.824 246 T HA 0.589 4.938 4.350 -0.001 0.000 0.282 246 T C -1.206 173.562 174.700 0.113 0.000 0.993 246 T CA -0.637 61.530 62.100 0.111 0.000 0.967 246 T CB 1.312 70.208 68.868 0.046 0.000 0.960 246 T HN 0.313 nan 8.240 nan 0.000 0.441 247 V N 3.742 123.731 119.914 0.125 0.000 2.398 247 V HA 0.443 4.562 4.120 -0.001 0.000 0.286 247 V C -0.112 176.039 176.094 0.095 0.000 1.026 247 V CA -0.713 61.666 62.300 0.131 0.000 0.868 247 V CB 1.551 33.511 31.823 0.229 0.000 0.982 247 V HN 0.848 nan 8.190 nan 0.000 0.443 248 E N 5.204 125.435 120.200 0.051 0.000 2.210 248 E HA 0.667 5.016 4.350 -0.001 0.000 0.266 248 E C -1.274 175.353 176.600 0.046 0.000 0.883 248 E CA -0.607 55.823 56.400 0.050 0.000 0.761 248 E CB 2.892 32.603 29.700 0.019 0.000 1.156 248 E HN 0.510 nan 8.360 nan 0.000 0.412 249 I N 1.820 122.449 120.570 0.099 0.000 2.498 249 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 249 I C -0.873 175.293 176.117 0.081 0.000 1.032 249 I CA -0.672 60.676 61.300 0.081 0.000 1.073 249 I CB 1.964 40.036 38.000 0.120 0.000 1.251 249 I HN 0.429 nan 8.210 nan 0.000 0.426 250 D N 5.959 126.395 120.400 0.060 0.000 2.549 250 D HA 0.640 5.279 4.640 -0.001 0.000 0.251 250 D C -1.455 174.882 176.300 0.062 0.000 1.153 250 D CA -0.225 53.805 54.000 0.050 0.000 0.861 250 D CB 2.217 43.045 40.800 0.046 0.000 1.207 250 D HN 0.646 nan 8.370 nan 0.000 0.543 251 A N 3.527 126.340 122.820 -0.012 0.000 2.375 251 A HA 0.499 4.818 4.320 -0.001 0.000 0.295 251 A C -0.071 177.376 177.584 -0.229 0.000 1.066 251 A CA -0.474 51.496 52.037 -0.112 0.000 0.722 251 A CB 1.026 19.783 19.000 -0.405 0.000 1.206 251 A HN 0.522 nan 8.150 nan 0.000 0.435 252 D N 1.523 121.878 120.400 -0.076 0.000 2.837 252 D HA -0.188 4.451 4.640 -0.001 0.000 0.230 252 D C 1.281 177.559 176.300 -0.037 0.000 1.152 252 D CA 3.050 57.021 54.000 -0.049 0.000 0.736 252 D CB -1.115 39.583 40.800 -0.171 0.000 1.084 252 D HN 2.091 nan 8.370 nan 0.000 0.429 253 G N -0.878 107.917 108.800 -0.009 0.000 2.205 253 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.261 253 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.261 253 G C 0.357 175.249 174.900 -0.013 0.000 0.980 253 G CA 0.690 45.789 45.100 -0.003 0.000 0.632 253 G HN 0.482 nan 8.290 nan 0.000 0.533 254 K N 1.585 121.960 120.400 -0.042 0.000 2.276 254 K HA 0.520 4.839 4.320 -0.001 0.000 0.285 254 K C 0.522 177.123 176.600 0.002 0.000 1.062 254 K CA 0.341 56.609 56.287 -0.031 0.000 0.918 254 K CB 1.194 33.652 32.500 -0.070 0.000 1.055 254 K HN 0.409 nan 8.250 nan 0.000 0.477 255 S N 2.514 118.235 115.700 0.035 0.000 2.638 255 S HA 0.516 4.985 4.470 -0.001 0.000 0.298 255 S C -1.044 173.645 174.600 0.148 0.000 1.111 255 S CA -0.783 57.460 58.200 0.071 0.000 1.027 255 S CB 0.945 64.171 63.200 0.042 0.000 1.064 255 S HN 0.637 nan 8.310 nan 0.000 0.525 256 Y N 0.625 120.927 120.300 0.004 0.000 2.521 256 Y HA 0.542 5.091 4.550 -0.001 0.000 0.332 256 Y C -1.171 174.743 175.900 0.024 0.000 1.121 256 Y CA -0.160 57.951 58.100 0.017 0.000 1.037 256 Y CB 1.689 40.166 38.460 0.028 0.000 1.330 256 Y HN 1.217 nan 8.280 nan 0.000 0.452 257 S N 3.965 119.430 115.700 -0.391 0.000 2.537 257 S HA 0.735 5.205 4.470 -0.001 0.000 0.270 257 S C -2.014 172.372 174.600 -0.356 0.000 1.142 257 S CA -0.638 57.439 58.200 -0.205 0.000 0.870 257 S CB 2.464 65.609 63.200 -0.092 0.000 1.112 257 S HN 0.734 nan 8.310 nan 0.000 0.466 258 D N 0.479 120.809 120.400 -0.116 0.000 2.622 258 D HA 0.617 5.256 4.640 -0.001 0.000 0.255 258 D C -0.695 175.628 176.300 0.039 0.000 1.246 258 D CA -0.076 53.884 54.000 -0.065 0.000 0.795 258 D CB 2.198 42.993 40.800 -0.008 0.000 1.369 258 D HN 0.809 nan 8.370 nan 0.000 0.425 259 T N -1.427 113.151 114.554 0.040 0.000 2.918 259 T HA 0.666 5.015 4.350 -0.001 0.000 0.283 259 T C -0.391 174.370 174.700 0.101 0.000 1.001 259 T CA -0.719 61.422 62.100 0.068 0.000 1.041 259 T CB 1.418 70.310 68.868 0.039 0.000 1.028 259 T HN 0.293 nan 8.240 nan 0.000 0.511 260 V N 1.630 121.625 119.914 0.135 0.000 2.733 260 V HA 0.618 4.737 4.120 -0.001 0.000 0.306 260 V C -1.250 174.940 176.094 0.161 0.000 1.084 260 V CA -0.751 61.635 62.300 0.143 0.000 0.905 260 V CB 2.078 34.002 31.823 0.169 0.000 1.010 260 V HN 0.947 nan 8.190 nan 0.000 0.424 261 V N 7.768 127.748 119.914 0.109 0.000 2.370 261 V HA 0.520 4.639 4.120 -0.001 0.000 0.283 261 V C -0.208 175.941 176.094 0.092 0.000 1.023 261 V CA -0.560 61.800 62.300 0.100 0.000 0.857 261 V CB 1.507 33.360 31.823 0.051 0.000 0.985 261 V HN 0.654 nan 8.190 nan 0.000 0.443 262 I N 4.309 124.964 120.570 0.141 0.000 2.312 262 I HA 0.390 4.559 4.170 -0.001 0.000 0.290 262 I C -0.241 175.914 176.117 0.062 0.000 1.008 262 I CA -0.054 61.302 61.300 0.093 0.000 1.226 262 I CB 1.276 39.368 38.000 0.153 0.000 1.371 262 I HN 0.653 nan 8.210 nan 0.000 0.468 263 D N 6.255 126.663 120.400 0.013 0.000 2.468 263 D HA 0.195 4.834 4.640 -0.001 0.000 0.272 263 D C -0.141 176.145 176.300 -0.023 0.000 1.221 263 D CA -0.159 53.842 54.000 0.002 0.000 0.860 263 D CB 0.303 41.103 40.800 -0.001 0.000 1.190 263 D HN 0.418 nan 8.370 nan 0.000 0.509 264 D N 1.335 121.718 120.400 -0.028 0.000 2.911 264 D HA -0.207 4.432 4.640 -0.001 0.000 0.227 264 D C -0.400 175.846 176.300 -0.089 0.000 1.164 264 D CA 1.035 55.002 54.000 -0.054 0.000 0.782 264 D CB -0.429 40.342 40.800 -0.048 0.000 1.094 264 D HN 0.547 nan 8.370 nan 0.000 0.425 265 K N -0.620 119.720 120.400 -0.100 0.000 2.532 265 K HA 0.516 4.836 4.320 -0.001 0.000 0.265 265 K C -0.717 175.757 176.600 -0.210 0.000 0.948 265 K CA -0.634 55.566 56.287 -0.145 0.000 0.842 265 K CB 2.127 34.563 32.500 -0.107 0.000 1.392 265 K HN -0.198 nan 8.250 nan 0.000 0.436 266 S N 0.922 116.417 115.700 -0.342 0.000 2.565 266 S HA 0.488 4.957 4.470 -0.001 0.000 0.290 266 S C -0.608 173.764 174.600 -0.380 0.000 1.150 266 S CA -0.791 57.064 58.200 -0.575 0.000 1.058 266 S CB 1.495 63.891 63.200 -1.340 0.000 1.032 266 S HN 0.262 nan 8.310 nan 0.000 0.510 267 V N 2.482 122.235 119.914 -0.268 0.000 2.513 267 V HA 0.396 4.515 4.120 -0.001 0.000 0.299 267 V C -0.581 175.479 176.094 -0.057 0.000 1.035 267 V CA -0.775 61.456 62.300 -0.115 0.000 0.889 267 V CB 1.931 33.730 31.823 -0.040 0.000 0.988 267 V HN 0.846 nan 8.190 nan 0.000 0.440 268 D N 3.559 123.923 120.400 -0.060 0.000 2.392 268 D HA 0.357 4.996 4.640 -0.001 0.000 0.228 268 D C 0.635 176.891 176.300 -0.075 0.000 1.074 268 D CA -0.287 53.663 54.000 -0.085 0.000 0.838 268 D CB 1.514 42.245 40.800 -0.115 0.000 1.067 268 D HN 0.393 nan 8.370 nan 0.000 0.511 269 L N 3.156 124.337 121.223 -0.070 0.000 2.552 269 L HA 0.251 4.590 4.340 -0.001 0.000 0.227 269 L C 1.578 178.418 176.870 -0.050 0.000 1.146 269 L CA 0.457 55.292 54.840 -0.008 0.000 0.858 269 L CB -0.881 41.223 42.059 0.076 0.000 0.969 269 L HN 0.735 nan 8.230 nan 0.000 0.451 270 G N 0.042 108.747 108.800 -0.158 0.000 2.593 270 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.237 270 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.237 270 G C -0.385 174.362 174.900 -0.256 0.000 1.312 270 G CA -0.614 44.348 45.100 -0.230 0.000 0.896 270 G HN 0.015 nan 8.290 nan 0.000 0.574 271 F N 0.283 120.194 119.950 -0.066 0.000 2.456 271 F HA 0.560 5.086 4.527 -0.001 0.000 0.358 271 F C 1.216 176.963 175.800 -0.089 0.000 1.095 271 F CA -0.093 57.866 58.000 -0.069 0.000 1.216 271 F CB 0.903 39.873 39.000 -0.050 0.000 1.125 271 F HN 0.268 nan 8.300 nan 0.000 0.549 272 I N 4.815 125.426 120.570 0.069 0.000 2.371 272 I HA 0.181 4.350 4.170 -0.001 0.000 0.282 272 I C -0.549 175.501 176.117 -0.111 0.000 1.031 272 I CA -0.687 60.513 61.300 -0.168 0.000 1.180 272 I CB 0.744 38.502 38.000 -0.404 0.000 1.336 272 I HN 0.468 nan 8.210 nan 0.000 0.467 273 K N 7.417 127.774 120.400 -0.071 0.000 2.292 273 K HA 0.464 4.784 4.320 -0.001 0.000 0.290 273 K C -0.535 176.027 176.600 -0.063 0.000 1.083 273 K CA -0.084 56.174 56.287 -0.048 0.000 0.918 273 K CB 0.769 33.255 32.500 -0.024 0.000 1.089 273 K HN 0.505 nan 8.250 nan 0.000 0.473 274 L N 0.000 121.176 121.223 -0.079 0.000 2.949 274 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 274 L CA 0.000 54.792 54.840 -0.079 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