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 3gkq_1_D DATA FIRST_RESID 8 DATA SEQUENCE AGIAERRTRA WAPYIDAKLG FRNHWYPVRL SAEVAEASPV PVQLLGEKVL DATA SEQUENCE LNRVDGVVHA IADRCLHRGV TLSDKVECYS KATISCWYHG WTYRWDNGKL DATA SEQUENCE VDILTNPTSV QIGRHALKTY PVREEKGLVF LFVGDQEPHD LAEDVPPGFL DATA SEQUENCE DADLAVHGQH RVVDANWRMG VENGFDAGHV FIHKSSILLD GNDIALPLGF DATA SEQUENCE APGDPEQLTR SVTGEGAPKG VFDLLGEHSV PIFEATIEGQ PAIQGHMGSK DATA SEQUENCE MVAISISVWL PGVLKVDPFP DPTLTQFEWY VPIDEGHHLY LQMLGRRVGS DATA SEQUENCE EEEARSFEAE FREKWVELAL NGFNDDDILA RRSMEPFYAD DRGWREEVLF DATA SEQUENCE ESDRAIIEWR RLASQYNRGI QTR 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.571 177.584 -0.021 0.000 1.274 8 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 8 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 9 G N 0.486 109.274 108.800 -0.019 0.000 2.414 9 G HA2 0.020 3.972 3.960 -0.012 0.000 0.215 9 G HA3 0.020 3.972 3.960 -0.012 0.000 0.215 9 G C 1.325 176.206 174.900 -0.031 0.000 1.188 9 G CA 1.560 46.645 45.100 -0.024 0.000 0.783 9 G HN 0.701 nan 8.290 nan 0.000 0.537 10 I N 1.442 121.996 120.570 -0.025 0.000 2.439 10 I HA 0.169 4.332 4.170 -0.012 0.000 0.251 10 I C 2.843 178.936 176.117 -0.041 0.000 1.139 10 I CA 1.064 62.347 61.300 -0.028 0.000 1.438 10 I CB -0.177 37.815 38.000 -0.013 0.000 1.085 10 I HN 0.166 nan 8.210 nan 0.000 0.427 11 A N -0.022 122.778 122.820 -0.033 0.000 1.898 11 A HA -0.197 4.115 4.320 -0.012 0.000 0.216 11 A C 2.335 179.871 177.584 -0.081 0.000 1.181 11 A CA 1.664 53.678 52.037 -0.038 0.000 0.620 11 A CB -0.767 18.226 19.000 -0.011 0.000 0.819 11 A HN 0.495 nan 8.150 nan 0.000 0.442 12 E N 0.545 120.702 120.200 -0.072 0.000 2.077 12 E HA -0.202 4.140 4.350 -0.012 0.000 0.193 12 E C 2.193 178.710 176.600 -0.139 0.000 0.989 12 E CA 1.239 57.583 56.400 -0.093 0.000 0.800 12 E CB -0.288 29.373 29.700 -0.065 0.000 0.746 12 E HN 0.618 nan 8.360 nan 0.000 0.452 13 R N 0.005 120.434 120.500 -0.119 0.000 2.092 13 R HA -0.075 4.258 4.340 -0.012 0.000 0.231 13 R C 2.731 178.909 176.300 -0.204 0.000 1.119 13 R CA 1.382 57.402 56.100 -0.134 0.000 0.970 13 R CB -0.337 29.910 30.300 -0.088 0.000 0.864 13 R HN 0.112 nan 8.270 nan 0.000 0.440 14 R N 0.831 121.204 120.500 -0.212 0.000 2.092 14 R HA -0.093 4.240 4.340 -0.012 0.000 0.231 14 R C 1.779 177.649 176.300 -0.716 0.000 1.119 14 R CA 1.968 57.888 56.100 -0.299 0.000 0.970 14 R CB -0.071 30.135 30.300 -0.157 0.000 0.864 14 R HN 0.262 nan 8.270 nan 0.000 0.440 15 T N -2.607 111.534 114.554 -0.688 0.000 3.086 15 T HA 0.115 4.458 4.350 -0.012 0.000 0.250 15 T C 1.631 175.906 174.700 -0.710 0.000 1.074 15 T CA -0.163 61.319 62.100 -1.030 0.000 0.988 15 T CB -0.015 68.609 68.868 -0.406 0.000 0.988 15 T HN 0.243 nan 8.240 nan 0.000 0.530 16 R N 1.559 121.775 120.500 -0.473 0.000 2.133 16 R HA -0.139 4.193 4.340 -0.012 0.000 0.245 16 R C 2.438 178.577 176.300 -0.268 0.000 1.137 16 R CA 1.954 57.881 56.100 -0.288 0.000 0.947 16 R CB -0.881 29.293 30.300 -0.210 0.000 0.865 16 R HN 0.472 nan 8.270 nan 0.000 0.437 17 A N -0.198 122.411 122.820 -0.352 0.000 2.216 17 A HA -0.094 4.219 4.320 -0.012 0.000 0.214 17 A C 0.766 178.359 177.584 0.016 0.000 1.160 17 A CA 0.848 52.785 52.037 -0.166 0.000 0.725 17 A CB -0.341 18.608 19.000 -0.085 0.000 0.784 17 A HN 0.629 nan 8.150 nan 0.000 0.472 18 W N -2.098 119.143 121.300 -0.099 0.000 2.846 18 W HA 0.557 5.210 4.660 -0.012 0.000 0.391 18 W C 1.586 178.044 176.519 -0.100 0.000 1.011 18 W CA -0.664 56.603 57.345 -0.129 0.000 1.832 18 W CB -1.388 27.973 29.460 -0.164 0.000 1.151 18 W HN 0.314 nan 8.180 nan 0.000 0.582 19 A N 2.333 125.179 122.820 0.043 0.000 1.903 19 A HA -0.202 4.111 4.320 -0.012 0.000 0.219 19 A C -0.013 177.590 177.584 0.032 0.000 1.191 19 A CA 2.066 54.106 52.037 0.005 0.000 0.638 19 A CB -1.762 17.221 19.000 -0.029 0.000 0.823 19 A HN 0.061 nan 8.150 nan 0.000 0.451 20 P HA -0.175 nan 4.420 nan 0.000 0.216 20 P C 1.463 178.870 177.300 0.179 0.000 1.150 20 P CA 1.316 64.480 63.100 0.106 0.000 0.837 20 P CB -0.179 31.577 31.700 0.093 0.000 0.786 21 Y N 0.280 120.593 120.300 0.022 0.000 2.181 21 Y HA -0.160 4.383 4.550 -0.012 0.000 0.288 21 Y C 2.036 177.801 175.900 -0.225 0.000 1.146 21 Y CA 1.342 59.421 58.100 -0.034 0.000 1.164 21 Y CB -0.944 37.399 38.460 -0.195 0.000 0.982 21 Y HN -0.172 nan 8.280 nan 0.000 0.515 22 I N 0.021 120.427 120.570 -0.272 0.000 2.361 22 I HA -0.291 3.872 4.170 -0.012 0.000 0.251 22 I C 1.386 177.385 176.117 -0.197 0.000 1.133 22 I CA 1.603 62.610 61.300 -0.488 0.000 1.413 22 I CB -0.332 37.459 38.000 -0.348 0.000 1.073 22 I HN 0.224 nan 8.210 nan 0.000 0.424 23 D N 0.977 121.331 120.400 -0.077 0.000 2.348 23 D HA 0.083 4.716 4.640 -0.012 0.000 0.211 23 D C 1.321 177.627 176.300 0.010 0.000 0.998 23 D CA 0.356 54.353 54.000 -0.005 0.000 0.873 23 D CB 0.236 41.053 40.800 0.028 0.000 0.925 23 D HN 0.198 nan 8.370 nan 0.000 0.524 24 A N 1.160 123.969 122.820 -0.019 0.000 3.033 24 A HA 0.020 4.333 4.320 -0.012 0.000 0.250 24 A C 1.676 179.312 177.584 0.086 0.000 1.633 24 A CA -0.095 51.943 52.037 0.000 0.000 1.290 24 A CB -0.517 18.431 19.000 -0.087 0.000 1.048 24 A HN -0.019 nan 8.150 nan 0.000 0.648 25 K N -0.346 120.104 120.400 0.085 0.000 2.211 25 K HA -0.040 4.273 4.320 -0.012 0.000 0.203 25 K C 0.838 177.582 176.600 0.240 0.000 1.050 25 K CA 0.975 57.352 56.287 0.149 0.000 0.945 25 K CB -0.034 32.521 32.500 0.093 0.000 0.732 25 K HN 0.474 nan 8.250 nan 0.000 0.451 26 L N 0.127 121.416 121.223 0.109 0.000 2.728 26 L HA 0.310 4.643 4.340 -0.012 0.000 0.238 26 L C 0.285 177.008 176.870 -0.245 0.000 1.143 26 L CA 0.894 55.730 54.840 -0.007 0.000 0.937 26 L CB 0.414 42.465 42.059 -0.014 0.000 1.225 26 L HN 0.399 nan 8.230 nan 0.000 0.507 27 G N -1.198 107.378 108.800 -0.373 0.000 2.660 27 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.247 27 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.247 27 G C -0.718 173.877 174.900 -0.509 0.000 1.328 27 G CA -0.673 43.875 45.100 -0.919 0.000 0.884 27 G HN -0.095 nan 8.290 nan 0.000 0.531 28 F N 0.838 120.747 119.950 -0.069 0.000 2.415 28 F HA 0.696 5.215 4.527 -0.012 0.000 0.348 28 F C 1.073 177.023 175.800 0.250 0.000 1.119 28 F CA -0.642 57.444 58.000 0.144 0.000 1.069 28 F CB 1.700 40.805 39.000 0.176 0.000 1.124 28 F HN 0.661 nan 8.300 nan 0.000 0.472 29 R N 2.320 123.036 120.500 0.360 0.000 2.560 29 R HA 0.263 4.596 4.340 -0.012 0.000 0.270 29 R C 0.084 176.445 176.300 0.101 0.000 1.074 29 R CA -0.122 56.083 56.100 0.174 0.000 1.140 29 R CB 0.346 30.697 30.300 0.086 0.000 1.073 29 R HN 0.788 nan 8.270 nan 0.000 0.527 30 N N 1.940 120.533 118.700 -0.179 0.000 2.816 30 N HA -0.183 4.550 4.740 -0.012 0.000 0.247 30 N C -1.516 173.713 175.510 -0.468 0.000 1.100 30 N CA 0.850 53.667 53.050 -0.387 0.000 0.687 30 N CB -1.187 37.269 38.487 -0.051 0.000 1.003 30 N HN 0.589 nan 8.380 nan 0.000 0.554 31 H N -1.728 117.080 119.070 -0.436 0.000 2.980 31 H HA 0.292 4.840 4.556 -0.013 0.000 0.367 31 H C -0.308 174.810 175.328 -0.350 0.000 1.206 31 H CA -0.374 55.592 56.048 -0.137 0.000 1.126 31 H CB 0.776 30.473 29.762 -0.109 0.000 1.838 31 H HN 0.040 nan 8.280 nan 0.000 0.552 32 W N 1.178 122.554 121.300 0.126 0.000 2.316 32 W HA 0.372 5.021 4.660 -0.018 0.000 0.321 32 W C -0.660 175.863 176.519 0.006 0.000 1.203 32 W CA -0.098 57.359 57.345 0.186 0.000 1.214 32 W CB 0.561 30.159 29.460 0.231 0.000 1.169 32 W HN 0.327 nan 8.180 nan 0.000 0.561 33 Y N 2.795 123.438 120.300 0.571 0.000 2.470 33 Y HA 0.331 4.873 4.550 -0.013 0.000 0.341 33 Y C -2.109 173.818 175.900 0.045 0.000 1.021 33 Y CA -2.849 55.441 58.100 0.317 0.000 1.025 33 Y CB 2.017 40.563 38.460 0.144 0.000 1.266 33 Y HN 0.113 nan 8.280 nan 0.000 0.448 34 P HA 0.149 nan 4.420 nan 0.000 0.285 34 P C 0.190 177.235 177.300 -0.426 0.000 1.259 34 P CA -0.153 62.401 63.100 -0.910 0.000 0.794 34 P CB 2.230 32.946 31.700 -1.640 0.000 0.940 35 V N 0.621 120.339 119.914 -0.327 0.000 3.484 35 V HA 0.472 4.585 4.120 -0.012 0.000 0.252 35 V C 0.721 176.659 176.094 -0.259 0.000 1.282 35 V CA 0.467 62.626 62.300 -0.235 0.000 1.104 35 V CB -0.407 31.325 31.823 -0.152 0.000 0.868 35 V HN 0.401 nan 8.190 nan 0.000 0.457 36 R N -0.619 119.749 120.500 -0.221 0.000 2.716 36 R HA 0.687 5.019 4.340 -0.012 0.000 0.271 36 R C -1.554 174.704 176.300 -0.070 0.000 1.028 36 R CA -0.636 55.397 56.100 -0.111 0.000 0.883 36 R CB 1.645 31.902 30.300 -0.071 0.000 1.250 36 R HN 0.299 nan 8.270 nan 0.000 0.465 37 L N 1.553 122.798 121.223 0.036 0.000 2.395 37 L HA 0.266 4.599 4.340 -0.012 0.000 0.269 37 L C 1.163 178.019 176.870 -0.024 0.000 1.133 37 L CA -0.216 54.621 54.840 -0.006 0.000 0.812 37 L CB 1.461 43.528 42.059 0.013 0.000 1.125 37 L HN 0.788 nan 8.230 nan 0.000 0.452 38 S N 1.727 117.405 115.700 -0.037 0.000 2.374 38 S HA -0.263 4.200 4.470 -0.012 0.000 0.227 38 S C 1.931 176.513 174.600 -0.029 0.000 1.037 38 S CA 1.707 59.886 58.200 -0.035 0.000 1.024 38 S CB -0.252 62.927 63.200 -0.035 0.000 0.861 38 S HN 0.820 nan 8.310 nan 0.000 0.456 39 A N 1.244 124.052 122.820 -0.020 0.000 2.024 39 A HA -0.151 4.162 4.320 -0.012 0.000 0.220 39 A C 1.871 179.445 177.584 -0.016 0.000 1.164 39 A CA 1.402 53.429 52.037 -0.017 0.000 0.643 39 A CB -0.467 18.526 19.000 -0.011 0.000 0.806 39 A HN 0.610 nan 8.150 nan 0.000 0.451 40 E N -0.659 119.536 120.200 -0.008 0.000 2.427 40 E HA 0.040 4.382 4.350 -0.012 0.000 0.196 40 E C -0.474 176.115 176.600 -0.019 0.000 1.028 40 E CA 0.303 56.702 56.400 -0.001 0.000 0.864 40 E CB 0.129 29.849 29.700 0.033 0.000 0.813 40 E HN 0.333 nan 8.360 nan 0.000 0.514 41 V N 1.832 121.726 119.914 -0.033 0.000 2.220 41 V HA 0.367 4.480 4.120 -0.012 0.000 0.265 41 V C 0.019 176.075 176.094 -0.063 0.000 1.078 41 V CA -0.569 61.698 62.300 -0.055 0.000 0.872 41 V CB 0.583 32.369 31.823 -0.062 0.000 1.121 41 V HN 0.105 nan 8.190 nan 0.000 0.460 42 A N 2.601 125.385 122.820 -0.061 0.000 2.271 42 A HA 0.692 5.005 4.320 -0.012 0.000 0.288 42 A C 0.242 177.778 177.584 -0.080 0.000 1.094 42 A CA -0.476 51.526 52.037 -0.059 0.000 0.828 42 A CB 0.603 19.578 19.000 -0.043 0.000 1.091 42 A HN 0.726 nan 8.150 nan 0.000 0.493 43 E N 0.851 121.010 120.200 -0.068 0.000 2.465 43 E HA 0.306 4.648 4.350 -0.012 0.000 0.260 43 E C 0.782 177.334 176.600 -0.080 0.000 0.980 43 E CA 1.368 57.723 56.400 -0.075 0.000 0.927 43 E CB -0.078 29.594 29.700 -0.048 0.000 0.934 43 E HN 1.914 nan 8.360 nan 0.000 0.459 44 A N 3.585 126.337 122.820 -0.114 0.000 2.748 44 A HA -0.217 4.096 4.320 -0.012 0.000 0.297 44 A C 0.529 178.065 177.584 -0.081 0.000 1.508 44 A CA 1.243 53.219 52.037 -0.102 0.000 0.799 44 A CB -1.941 17.033 19.000 -0.044 0.000 1.011 44 A HN 0.496 nan 8.150 nan 0.000 0.500 45 S N -0.312 115.325 115.700 -0.106 0.000 2.204 45 S HA 0.543 5.006 4.470 -0.012 0.000 0.147 45 S C -2.654 171.898 174.600 -0.079 0.000 1.711 45 S CA -1.008 57.153 58.200 -0.066 0.000 1.274 45 S CB 0.304 63.474 63.200 -0.049 0.000 1.257 45 S HN 0.273 nan 8.310 nan 0.000 0.404 46 P HA 0.055 nan 4.420 nan 0.000 0.263 46 P C -0.845 176.460 177.300 0.008 0.000 1.175 46 P CA 0.038 63.115 63.100 -0.039 0.000 0.761 46 P CB 0.524 32.305 31.700 0.136 0.000 0.794 47 V N 1.767 121.683 119.914 0.004 0.000 2.577 47 V HA 0.676 4.789 4.120 -0.012 0.000 0.303 47 V C -2.627 173.480 176.094 0.021 0.000 1.042 47 V CA -2.750 59.555 62.300 0.008 0.000 0.872 47 V CB 2.184 33.998 31.823 -0.015 0.000 0.998 47 V HN 0.353 nan 8.190 nan 0.000 0.423 48 P HA 0.601 nan 4.420 nan 0.000 0.286 48 P C -0.640 176.646 177.300 -0.024 0.000 1.261 48 P CA -0.266 62.842 63.100 0.014 0.000 0.821 48 P CB 2.083 33.796 31.700 0.022 0.000 1.013 49 V N -0.320 119.565 119.914 -0.049 0.000 3.181 49 V HA 0.670 4.782 4.120 -0.012 0.000 0.308 49 V C -1.223 174.815 176.094 -0.093 0.000 1.214 49 V CA -0.999 61.253 62.300 -0.080 0.000 1.053 49 V CB 2.019 33.779 31.823 -0.106 0.000 1.069 49 V HN 0.612 nan 8.190 nan 0.000 0.441 50 Q N 1.727 121.467 119.800 -0.099 0.000 2.285 50 Q HA 0.787 5.120 4.340 -0.012 0.000 0.269 50 Q C -1.750 174.185 176.000 -0.108 0.000 1.030 50 Q CA -0.812 54.934 55.803 -0.096 0.000 0.788 50 Q CB 2.249 30.945 28.738 -0.069 0.000 1.266 50 Q HN 1.075 nan 8.270 nan 0.000 0.438 51 L N 1.306 122.452 121.223 -0.128 0.000 2.445 51 L HA 0.595 4.928 4.340 -0.012 0.000 0.262 51 L C -0.653 176.115 176.870 -0.171 0.000 0.974 51 L CA -1.156 53.586 54.840 -0.163 0.000 0.822 51 L CB 1.616 43.555 42.059 -0.200 0.000 1.339 51 L HN 0.712 nan 8.230 nan 0.000 0.409 52 L N 3.422 124.515 121.223 -0.215 0.000 3.737 52 L HA -0.187 4.146 4.340 -0.012 0.000 0.418 52 L C 1.329 178.145 176.870 -0.089 0.000 1.216 52 L CA 1.465 56.185 54.840 -0.199 0.000 0.915 52 L CB -1.782 40.122 42.059 -0.258 0.000 1.834 52 L HN 1.285 nan 8.230 nan 0.000 0.943 53 G N -1.986 106.781 108.800 -0.056 0.000 2.184 53 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.264 53 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.264 53 G C 0.285 175.178 174.900 -0.012 0.000 0.975 53 G CA 0.528 45.617 45.100 -0.019 0.000 0.642 53 G HN 0.535 nan 8.290 nan 0.000 0.536 54 E N 0.375 120.562 120.200 -0.022 0.000 2.175 54 E HA 0.456 4.798 4.350 -0.012 0.000 0.278 54 E C -0.115 176.462 176.600 -0.039 0.000 0.969 54 E CA -0.638 55.766 56.400 0.006 0.000 0.796 54 E CB 1.074 30.819 29.700 0.076 0.000 1.104 54 E HN 0.248 nan 8.360 nan 0.000 0.395 55 K N 2.175 122.565 120.400 -0.017 0.000 2.262 55 K HA 0.345 4.657 4.320 -0.012 0.000 0.282 55 K C -0.780 175.783 176.600 -0.062 0.000 1.066 55 K CA -0.372 55.892 56.287 -0.038 0.000 0.901 55 K CB 1.156 33.652 32.500 -0.007 0.000 1.089 55 K HN 0.173 nan 8.250 nan 0.000 0.476 56 V N 4.125 123.965 119.914 -0.124 0.000 2.864 56 V HA 0.432 4.545 4.120 -0.012 0.000 0.314 56 V C -0.528 175.539 176.094 -0.043 0.000 1.073 56 V CA -1.077 61.123 62.300 -0.167 0.000 0.956 56 V CB 2.095 33.658 31.823 -0.433 0.000 1.023 56 V HN 0.653 nan 8.190 nan 0.000 0.435 57 L N 4.265 125.519 121.223 0.051 0.000 2.325 57 L HA 0.624 4.957 4.340 -0.012 0.000 0.281 57 L C -1.156 175.863 176.870 0.249 0.000 1.004 57 L CA -0.442 54.498 54.840 0.166 0.000 0.823 57 L CB 1.503 43.715 42.059 0.255 0.000 1.236 57 L HN 0.544 nan 8.230 nan 0.000 0.415 58 L N 4.102 125.404 121.223 0.132 0.000 2.334 58 L HA 0.630 4.963 4.340 -0.012 0.000 0.272 58 L C -0.573 176.212 176.870 -0.141 0.000 1.020 58 L CA -0.680 54.188 54.840 0.046 0.000 0.812 58 L CB 1.894 43.945 42.059 -0.013 0.000 1.264 58 L HN 0.550 nan 8.230 nan 0.000 0.439 59 N N 0.667 119.175 118.700 -0.320 0.000 2.745 59 N HA 0.331 5.064 4.740 -0.012 0.000 0.256 59 N C -1.722 173.554 175.510 -0.389 0.000 1.268 59 N CA -0.786 51.919 53.050 -0.576 0.000 0.887 59 N CB 2.264 39.837 38.487 -1.524 0.000 1.575 59 N HN 0.555 nan 8.380 nan 0.000 0.496 60 R N 2.252 122.569 120.500 -0.306 0.000 2.343 60 R HA 0.682 5.015 4.340 -0.012 0.000 0.320 60 R C -1.517 174.685 176.300 -0.163 0.000 0.956 60 R CA -0.539 55.445 56.100 -0.193 0.000 0.836 60 R CB 0.819 31.038 30.300 -0.135 0.000 1.151 60 R HN 0.323 nan 8.270 nan 0.000 0.450 61 V N 4.938 124.809 119.914 -0.072 0.000 2.444 61 V HA 0.203 4.315 4.120 -0.012 0.000 0.294 61 V C -0.398 175.717 176.094 0.035 0.000 1.022 61 V CA -0.696 61.600 62.300 -0.006 0.000 0.850 61 V CB 1.673 33.537 31.823 0.068 0.000 0.992 61 V HN 0.955 nan 8.190 nan 0.000 0.426 62 D N 4.254 124.663 120.400 0.016 0.000 2.708 62 D HA -0.202 4.431 4.640 -0.012 0.000 0.236 62 D C 1.372 177.673 176.300 0.002 0.000 1.146 62 D CA 1.684 55.696 54.000 0.019 0.000 0.662 62 D CB -0.998 39.829 40.800 0.045 0.000 1.059 62 D HN 1.439 nan 8.370 nan 0.000 0.428 63 G N -2.141 106.645 108.800 -0.023 0.000 2.212 63 G HA2 -0.350 3.602 3.960 -0.012 0.000 0.266 63 G HA3 -0.350 3.602 3.960 -0.012 0.000 0.266 63 G C 0.423 175.283 174.900 -0.065 0.000 0.978 63 G CA 0.416 45.493 45.100 -0.040 0.000 0.632 63 G HN 0.630 nan 8.290 nan 0.000 0.537 64 V N 1.565 121.431 119.914 -0.081 0.000 2.394 64 V HA 0.549 4.662 4.120 -0.012 0.000 0.282 64 V C 0.864 176.751 176.094 -0.346 0.000 1.031 64 V CA -0.811 61.381 62.300 -0.181 0.000 0.881 64 V CB 1.768 33.496 31.823 -0.159 0.000 0.982 64 V HN 0.238 nan 8.190 nan 0.000 0.451 65 V N 5.832 125.562 119.914 -0.306 0.000 2.555 65 V HA 0.288 4.401 4.120 -0.012 0.000 0.286 65 V C 0.071 175.934 176.094 -0.385 0.000 1.044 65 V CA -0.166 61.974 62.300 -0.266 0.000 1.026 65 V CB 0.324 32.076 31.823 -0.117 0.000 0.981 65 V HN 0.793 nan 8.190 nan 0.000 0.480 66 H N 2.633 121.718 119.070 0.025 0.000 2.679 66 H HA 0.794 5.340 4.556 -0.017 0.000 0.367 66 H C -0.265 175.180 175.328 0.196 0.000 1.162 66 H CA -0.549 55.586 56.048 0.145 0.000 1.181 66 H CB 2.286 32.185 29.762 0.228 0.000 1.693 66 H HN 0.712 nan 8.280 nan 0.000 0.538 67 A N 3.302 126.359 122.820 0.395 0.000 2.375 67 A HA 0.599 4.911 4.320 -0.012 0.000 0.295 67 A C -0.395 177.426 177.584 0.394 0.000 1.066 67 A CA -0.646 51.588 52.037 0.328 0.000 0.722 67 A CB 0.651 19.783 19.000 0.220 0.000 1.206 67 A HN 0.646 nan 8.150 nan 0.000 0.435 68 I N -0.579 120.197 120.570 0.344 0.000 2.892 68 I HA 0.893 5.056 4.170 -0.012 0.000 0.306 68 I C 0.300 176.542 176.117 0.208 0.000 1.078 68 I CA -1.307 60.153 61.300 0.267 0.000 1.032 68 I CB 2.159 40.213 38.000 0.091 0.000 1.229 68 I HN 0.657 nan 8.210 nan 0.000 0.435 69 A N 2.034 124.981 122.820 0.212 0.000 2.520 69 A HA 0.073 4.386 4.320 -0.012 0.000 0.245 69 A C 0.124 177.722 177.584 0.025 0.000 1.072 69 A CA 0.089 52.224 52.037 0.164 0.000 0.761 69 A CB -0.118 18.957 19.000 0.125 0.000 1.004 69 A HN 0.778 nan 8.150 nan 0.000 0.499 70 D N 1.268 121.683 120.400 0.026 0.000 2.994 70 D HA 0.201 4.834 4.640 -0.012 0.000 0.240 70 D C 0.192 176.497 176.300 0.007 0.000 1.195 70 D CA 0.279 54.289 54.000 0.017 0.000 0.957 70 D CB -0.672 40.148 40.800 0.033 0.000 1.105 70 D HN 0.540 nan 8.370 nan 0.000 0.477 71 R N 0.823 121.299 120.500 -0.041 0.000 2.522 71 R HA 0.256 4.588 4.340 -0.012 0.000 0.273 71 R C -1.404 174.827 176.300 -0.116 0.000 1.133 71 R CA -0.708 55.364 56.100 -0.046 0.000 0.969 71 R CB 0.636 30.921 30.300 -0.025 0.000 1.235 71 R HN 0.170 nan 8.270 nan 0.000 0.433 72 C N 5.256 124.491 119.300 -0.109 0.000 2.644 72 C HA 0.232 4.685 4.460 -0.012 0.000 0.417 72 C C 1.880 176.804 174.990 -0.110 0.000 1.304 72 C CA -0.402 58.551 59.018 -0.109 0.000 2.035 72 C CB -0.328 27.340 27.740 -0.119 0.000 2.673 72 C HN 0.953 nan 8.230 nan 0.000 0.602 73 L N 3.838 125.044 121.223 -0.028 0.000 2.291 73 L HA -0.048 4.285 4.340 -0.012 0.000 0.214 73 L C 2.380 179.105 176.870 -0.241 0.000 1.120 73 L CA 1.008 55.821 54.840 -0.044 0.000 0.799 73 L CB -0.853 41.303 42.059 0.161 0.000 0.925 73 L HN 0.866 nan 8.230 nan 0.000 0.446 74 H N 0.732 119.349 119.070 -0.754 0.000 2.300 74 H HA -0.032 4.516 4.556 -0.014 0.000 0.302 74 H C 1.289 176.301 175.328 -0.525 0.000 1.049 74 H CA 0.935 56.349 56.048 -1.057 0.000 1.254 74 H CB 0.471 29.188 29.762 -1.742 0.000 1.396 74 H HN 0.049 nan 8.280 nan 0.000 0.518 75 R N -0.261 119.889 120.500 -0.583 0.000 2.509 75 R HA 0.154 4.487 4.340 -0.012 0.000 0.300 75 R C 0.839 177.013 176.300 -0.210 0.000 0.985 75 R CA 0.506 56.344 56.100 -0.437 0.000 1.092 75 R CB 0.668 30.690 30.300 -0.463 0.000 1.237 75 R HN 0.716 nan 8.270 nan 0.000 0.546 76 G N 1.445 110.136 108.800 -0.183 0.000 2.153 76 G HA2 -0.312 3.641 3.960 -0.012 0.000 0.252 76 G HA3 -0.312 3.641 3.960 -0.012 0.000 0.252 76 G C 0.473 175.340 174.900 -0.056 0.000 0.994 76 G CA 0.556 45.596 45.100 -0.101 0.000 0.698 76 G HN 0.290 nan 8.290 nan 0.000 0.521 77 V N -2.274 117.594 119.914 -0.076 0.000 3.185 77 V HA 0.696 4.809 4.120 -0.012 0.000 0.305 77 V C 0.843 176.980 176.094 0.071 0.000 1.090 77 V CA 0.313 62.617 62.300 0.008 0.000 1.107 77 V CB 1.032 32.769 31.823 -0.144 0.000 1.061 77 V HN 0.354 nan 8.190 nan 0.000 0.480 78 T N 4.384 119.066 114.554 0.214 0.000 2.723 78 T HA 0.391 4.734 4.350 -0.012 0.000 0.297 78 T C 1.227 176.147 174.700 0.367 0.000 0.925 78 T CA -0.105 62.116 62.100 0.201 0.000 1.030 78 T CB 0.668 69.630 68.868 0.156 0.000 0.905 78 T HN 0.623 nan 8.240 nan 0.000 0.502 79 L N 2.840 124.206 121.223 0.239 0.000 2.043 79 L HA -0.165 4.168 4.340 -0.012 0.000 0.212 79 L C 2.805 179.894 176.870 0.364 0.000 1.075 79 L CA 1.521 56.544 54.840 0.304 0.000 0.752 79 L CB -0.667 41.462 42.059 0.116 0.000 0.891 79 L HN 0.706 nan 8.230 nan 0.000 0.432 80 S N -1.570 114.261 115.700 0.217 0.000 2.547 80 S HA -0.147 4.316 4.470 -0.012 0.000 0.235 80 S C 1.328 175.966 174.600 0.064 0.000 0.980 80 S CA 0.947 59.233 58.200 0.143 0.000 0.941 80 S CB -0.425 62.835 63.200 0.100 0.000 0.763 80 S HN 0.359 nan 8.310 nan 0.000 0.532 81 D N 1.764 122.201 120.400 0.062 0.000 2.264 81 D HA 0.070 4.702 4.640 -0.012 0.000 0.208 81 D C 0.773 176.834 176.300 -0.398 0.000 0.966 81 D CA 1.134 55.032 54.000 -0.171 0.000 0.864 81 D CB 0.028 40.694 40.800 -0.224 0.000 0.933 81 D HN 0.558 nan 8.370 nan 0.000 0.499 82 K N 0.279 120.451 120.400 -0.380 0.000 2.805 82 K HA 0.163 4.476 4.320 -0.012 0.000 0.276 82 K C -1.465 175.159 176.600 0.040 0.000 1.209 82 K CA -0.237 55.855 56.287 -0.324 0.000 1.065 82 K CB 0.927 33.014 32.500 -0.688 0.000 1.363 82 K HN -0.288 nan 8.250 nan 0.000 0.546 83 V N 3.192 123.149 119.914 0.071 0.000 2.529 83 V HA 0.079 4.192 4.120 -0.012 0.000 0.292 83 V C 0.029 176.178 176.094 0.091 0.000 1.028 83 V CA 0.507 62.889 62.300 0.137 0.000 1.074 83 V CB 0.805 32.703 31.823 0.123 0.000 0.958 83 V HN 0.636 nan 8.190 nan 0.000 0.481 84 E N 3.623 123.877 120.200 0.090 0.000 2.283 84 E HA 0.430 4.773 4.350 -0.012 0.000 0.258 84 E C -1.527 174.922 176.600 -0.251 0.000 0.893 84 E CA -0.474 55.863 56.400 -0.105 0.000 0.798 84 E CB 1.756 31.485 29.700 0.049 0.000 1.242 84 E HN 0.673 nan 8.360 nan 0.000 0.414 85 C N 3.007 122.071 119.300 -0.394 0.000 2.340 85 C HA 0.365 4.818 4.460 -0.012 0.000 0.323 85 C C 0.010 174.731 174.990 -0.448 0.000 1.260 85 C CA -0.558 58.320 59.018 -0.233 0.000 1.464 85 C CB -0.407 27.366 27.740 0.056 0.000 2.156 85 C HN 0.848 nan 8.230 nan 0.000 0.476 86 Y N 1.234 121.607 120.300 0.121 0.000 2.481 86 Y HA 0.268 4.818 4.550 0.000 0.000 0.247 86 Y C 1.329 177.278 175.900 0.082 0.000 1.151 86 Y CA -0.013 58.141 58.100 0.090 0.000 1.238 86 Y CB 0.245 38.748 38.460 0.073 0.000 1.179 86 Y HN 0.688 nan 8.280 nan 0.000 0.524 87 S N -1.240 114.569 115.700 0.182 0.000 2.556 87 S HA 0.296 4.758 4.470 -0.012 0.000 0.271 87 S C 0.460 175.149 174.600 0.148 0.000 1.135 87 S CA -0.938 57.350 58.200 0.147 0.000 0.858 87 S CB 2.256 65.534 63.200 0.130 0.000 1.114 87 S HN 0.138 nan 8.310 nan 0.000 0.468 88 K N 1.306 121.782 120.400 0.126 0.000 2.063 88 K HA -0.063 4.250 4.320 -0.012 0.000 0.208 88 K C 1.733 178.449 176.600 0.193 0.000 1.048 88 K CA 1.713 58.078 56.287 0.129 0.000 0.928 88 K CB -0.629 31.926 32.500 0.092 0.000 0.713 88 K HN 0.790 nan 8.250 nan 0.000 0.442 89 A N 0.600 123.533 122.820 0.188 0.000 2.251 89 A HA 0.050 4.363 4.320 -0.012 0.000 0.209 89 A C 0.704 178.469 177.584 0.302 0.000 1.187 89 A CA 0.735 52.913 52.037 0.235 0.000 0.823 89 A CB -0.183 18.896 19.000 0.131 0.000 0.846 89 A HN 0.545 nan 8.150 nan 0.000 0.486 90 T N -3.219 111.489 114.554 0.256 0.000 2.887 90 T HA 0.685 5.028 4.350 -0.012 0.000 0.292 90 T C -0.665 174.085 174.700 0.082 0.000 1.087 90 T CA -0.750 61.398 62.100 0.079 0.000 1.009 90 T CB 1.510 70.408 68.868 0.051 0.000 1.203 90 T HN 0.390 nan 8.240 nan 0.000 0.518 91 I N 0.599 121.089 120.570 -0.133 0.000 2.582 91 I HA 0.621 4.783 4.170 -0.012 0.000 0.292 91 I C -1.191 174.961 176.117 0.059 0.000 1.066 91 I CA -0.602 60.671 61.300 -0.045 0.000 1.053 91 I CB 2.157 39.981 38.000 -0.293 0.000 1.241 91 I HN 0.789 nan 8.210 nan 0.000 0.421 92 S N 6.277 122.057 115.700 0.134 0.000 2.454 92 S HA 0.294 4.756 4.470 -0.012 0.000 0.306 92 S C -0.562 174.178 174.600 0.234 0.000 1.100 92 S CA -0.491 57.835 58.200 0.210 0.000 1.087 92 S CB 1.305 64.710 63.200 0.341 0.000 1.019 92 S HN 0.761 nan 8.310 nan 0.000 0.480 93 C N 6.065 125.498 119.300 0.221 0.000 2.642 93 C HA 0.123 4.575 4.460 -0.012 0.000 0.420 93 C C 1.944 176.993 174.990 0.098 0.000 1.349 93 C CA -0.472 58.602 59.018 0.094 0.000 1.821 93 C CB -0.751 27.000 27.740 0.018 0.000 2.637 93 C HN 1.038 nan 8.230 nan 0.000 0.605 94 W N 4.832 126.228 121.300 0.159 0.000 2.825 94 W HA -0.022 4.630 4.660 -0.015 0.000 0.243 94 W C 1.249 177.846 176.519 0.130 0.000 1.293 94 W CA 0.171 57.595 57.345 0.132 0.000 1.403 94 W CB -1.127 28.374 29.460 0.069 0.000 1.134 94 W HN 0.835 nan 8.180 nan 0.000 0.666 95 Y N 1.918 121.948 120.300 -0.450 0.000 2.222 95 Y HA 0.010 4.553 4.550 -0.012 0.000 0.290 95 Y C 1.329 176.907 175.900 -0.537 0.000 1.123 95 Y CA 1.369 59.134 58.100 -0.557 0.000 1.120 95 Y CB -0.775 37.124 38.460 -0.934 0.000 1.060 95 Y HN -0.029 nan 8.280 nan 0.000 0.508 96 H N -1.350 117.750 119.070 0.051 0.000 2.662 96 H HA 0.384 4.933 4.556 -0.012 0.000 0.268 96 H C 1.257 176.683 175.328 0.164 0.000 1.152 96 H CA 0.237 56.320 56.048 0.058 0.000 1.072 96 H CB 0.423 30.177 29.762 -0.013 0.000 1.660 96 H HN 0.382 nan 8.280 nan 0.000 0.584 97 G N 0.399 109.338 108.800 0.231 0.000 2.179 97 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.257 97 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.257 97 G C -0.386 174.656 174.900 0.238 0.000 1.010 97 G CA -0.177 45.056 45.100 0.223 0.000 0.736 97 G HN 0.265 nan 8.290 nan 0.000 0.513 98 W N 0.828 122.084 121.300 -0.074 0.000 2.322 98 W HA 0.508 5.159 4.660 -0.014 0.000 0.328 98 W C 0.791 177.079 176.519 -0.386 0.000 1.395 98 W CA 0.330 57.514 57.345 -0.268 0.000 1.267 98 W CB 0.406 29.708 29.460 -0.265 0.000 1.259 98 W HN 0.064 nan 8.180 nan 0.000 0.560 99 T N 5.004 119.361 114.554 -0.328 0.000 2.779 99 T HA 0.470 4.813 4.350 -0.012 0.000 0.280 99 T C -1.111 173.332 174.700 -0.428 0.000 0.987 99 T CA -0.424 61.523 62.100 -0.254 0.000 0.966 99 T CB 0.514 69.333 68.868 -0.081 0.000 0.933 99 T HN 0.033 nan 8.240 nan 0.000 0.442 100 Y N 0.876 121.136 120.300 -0.067 0.000 2.485 100 Y HA 0.568 5.111 4.550 -0.012 0.000 0.345 100 Y C 0.771 176.549 175.900 -0.202 0.000 0.998 100 Y CA -1.445 56.585 58.100 -0.116 0.000 1.059 100 Y CB 1.304 39.684 38.460 -0.133 0.000 1.234 100 Y HN 0.330 nan 8.280 nan 0.000 0.461 101 R N 0.931 121.442 120.500 0.019 0.000 2.390 101 R HA 0.069 4.401 4.340 -0.012 0.000 0.291 101 R C -0.104 176.158 176.300 -0.063 0.000 1.070 101 R CA -0.241 55.846 56.100 -0.022 0.000 1.014 101 R CB 0.699 31.009 30.300 0.018 0.000 1.007 101 R HN 0.894 nan 8.270 nan 0.000 0.466 102 W N 1.397 122.680 121.300 -0.028 0.000 2.381 102 W HA -0.187 4.473 4.660 -0.000 0.000 0.301 102 W C 1.938 178.312 176.519 -0.242 0.000 1.205 102 W CA 1.335 58.630 57.345 -0.083 0.000 1.285 102 W CB -0.106 29.299 29.460 -0.091 0.000 1.133 102 W HN 0.709 nan 8.180 nan 0.000 0.521 103 D N -0.041 120.230 120.400 -0.214 0.000 2.178 103 D HA -0.184 4.449 4.640 -0.012 0.000 0.202 103 D C 1.082 177.395 176.300 0.022 0.000 0.974 103 D CA 1.770 55.610 54.000 -0.267 0.000 0.841 103 D CB -0.995 39.670 40.800 -0.224 0.000 0.953 103 D HN 0.345 nan 8.370 nan 0.000 0.478 104 N N -2.146 116.575 118.700 0.035 0.000 2.143 104 N HA 0.160 4.893 4.740 -0.012 0.000 0.229 104 N C 1.484 177.034 175.510 0.066 0.000 1.294 104 N CA 0.273 53.360 53.050 0.061 0.000 0.883 104 N CB 0.239 38.754 38.487 0.047 0.000 1.148 104 N HN 0.220 nan 8.380 nan 0.000 0.511 105 G N 0.889 109.727 108.800 0.064 0.000 2.205 105 G HA2 -0.437 3.515 3.960 -0.012 0.000 0.269 105 G HA3 -0.437 3.515 3.960 -0.012 0.000 0.269 105 G C 0.036 175.029 174.900 0.156 0.000 0.977 105 G CA 0.911 46.052 45.100 0.068 0.000 0.652 105 G HN 0.767 nan 8.290 nan 0.000 0.539 106 K N 0.066 120.537 120.400 0.119 0.000 2.448 106 K HA 0.370 4.683 4.320 -0.012 0.000 0.278 106 K C 0.543 177.218 176.600 0.125 0.000 1.009 106 K CA -0.770 55.588 56.287 0.119 0.000 0.995 106 K CB 0.247 32.776 32.500 0.048 0.000 0.917 106 K HN 0.240 nan 8.250 nan 0.000 0.481 107 L N 6.535 127.816 121.223 0.097 0.000 2.454 107 L HA 0.084 4.417 4.340 -0.012 0.000 0.284 107 L C 0.082 176.855 176.870 -0.161 0.000 1.139 107 L CA 0.335 55.096 54.840 -0.130 0.000 0.911 107 L CB 0.693 42.683 42.059 -0.115 0.000 1.262 107 L HN 0.656 nan 8.230 nan 0.000 0.453 108 V N 3.297 123.115 119.914 -0.160 0.000 3.174 108 V HA 0.227 4.339 4.120 -0.012 0.000 0.254 108 V C 0.405 176.406 176.094 -0.155 0.000 1.120 108 V CA 0.685 62.910 62.300 -0.124 0.000 1.114 108 V CB -0.473 31.309 31.823 -0.069 0.000 0.756 108 V HN 0.754 nan 8.190 nan 0.000 0.467 109 D N -1.275 118.998 120.400 -0.212 0.000 2.622 109 D HA 0.494 5.127 4.640 -0.012 0.000 0.255 109 D C -1.143 174.984 176.300 -0.288 0.000 1.246 109 D CA -0.365 53.512 54.000 -0.205 0.000 0.795 109 D CB 3.047 43.775 40.800 -0.120 0.000 1.369 109 D HN -0.051 nan 8.370 nan 0.000 0.425 110 I N 2.478 122.888 120.570 -0.266 0.000 2.542 110 I HA 0.031 4.194 4.170 -0.012 0.000 0.278 110 I C 0.870 176.907 176.117 -0.133 0.000 1.069 110 I CA -0.488 60.642 61.300 -0.283 0.000 1.100 110 I CB 1.838 39.536 38.000 -0.502 0.000 1.204 110 I HN 0.163 nan 8.210 nan 0.000 0.470 111 L N 3.856 125.046 121.223 -0.055 0.000 2.089 111 L HA -0.200 4.132 4.340 -0.012 0.000 0.213 111 L C 2.673 179.529 176.870 -0.022 0.000 1.079 111 L CA 2.469 57.290 54.840 -0.033 0.000 0.758 111 L CB -1.149 40.904 42.059 -0.010 0.000 0.891 111 L HN 0.742 nan 8.230 nan 0.000 0.433 112 T N -4.310 110.252 114.554 0.012 0.000 3.113 112 T HA 0.026 4.369 4.350 -0.012 0.000 0.256 112 T C 0.817 175.512 174.700 -0.009 0.000 1.131 112 T CA 0.498 62.614 62.100 0.026 0.000 1.074 112 T CB -0.227 68.698 68.868 0.095 0.000 0.944 112 T HN 0.235 nan 8.240 nan 0.000 0.516 113 N N 1.151 119.819 118.700 -0.053 0.000 2.976 113 N HA 0.241 4.974 4.740 -0.012 0.000 0.220 113 N C -2.603 172.837 175.510 -0.117 0.000 1.428 113 N CA -1.640 51.364 53.050 -0.076 0.000 0.748 113 N CB 1.536 39.976 38.487 -0.079 0.000 1.484 113 N HN -0.102 nan 8.380 nan 0.000 0.578 114 P HA -0.060 nan 4.420 nan 0.000 0.228 114 P C 0.740 177.976 177.300 -0.106 0.000 1.151 114 P CA 1.047 64.084 63.100 -0.105 0.000 0.770 114 P CB 0.103 31.758 31.700 -0.076 0.000 0.786 115 T N -4.936 109.561 114.554 -0.095 0.000 3.086 115 T HA 0.106 4.449 4.350 -0.012 0.000 0.250 115 T C 0.917 175.555 174.700 -0.103 0.000 1.074 115 T CA -0.260 61.788 62.100 -0.086 0.000 0.988 115 T CB -0.676 68.154 68.868 -0.063 0.000 0.988 115 T HN -0.028 nan 8.240 nan 0.000 0.530 116 S N 0.729 116.346 115.700 -0.139 0.000 2.552 116 S HA 0.101 4.563 4.470 -0.012 0.000 0.289 116 S C 1.330 175.836 174.600 -0.156 0.000 1.304 116 S CA -0.311 57.793 58.200 -0.160 0.000 1.063 116 S CB 0.937 63.989 63.200 -0.247 0.000 0.848 116 S HN 0.300 nan 8.310 nan 0.000 0.499 117 V N 5.213 125.057 119.914 -0.117 0.000 3.141 117 V HA -0.029 4.084 4.120 -0.012 0.000 0.265 117 V C 1.877 177.904 176.094 -0.111 0.000 1.126 117 V CA 1.437 63.679 62.300 -0.098 0.000 1.141 117 V CB -0.447 31.339 31.823 -0.062 0.000 0.743 117 V HN 0.864 nan 8.190 nan 0.000 0.492 118 Q N 0.122 119.832 119.800 -0.150 0.000 2.311 118 Q HA 0.155 4.487 4.340 -0.012 0.000 0.203 118 Q C 0.939 176.819 176.000 -0.200 0.000 0.954 118 Q CA 0.488 56.214 55.803 -0.128 0.000 0.885 118 Q CB -0.175 28.416 28.738 -0.245 0.000 0.963 118 Q HN 0.577 nan 8.270 nan 0.000 0.471 119 I N 0.908 121.309 120.570 -0.281 0.000 2.752 119 I HA -0.080 4.083 4.170 -0.012 0.000 0.289 119 I C 1.338 177.346 176.117 -0.181 0.000 1.197 119 I CA 1.109 62.247 61.300 -0.270 0.000 1.432 119 I CB 0.149 37.998 38.000 -0.251 0.000 1.359 119 I HN 0.406 nan 8.210 nan 0.000 0.571 120 G N 5.228 113.934 108.800 -0.157 0.000 2.184 120 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.264 120 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.264 120 G C 1.016 175.833 174.900 -0.138 0.000 0.975 120 G CA 0.127 45.156 45.100 -0.118 0.000 0.642 120 G HN 0.702 nan 8.290 nan 0.000 0.536 121 R N -0.152 120.224 120.500 -0.207 0.000 2.362 121 R HA 0.242 4.575 4.340 -0.012 0.000 0.227 121 R C 0.368 176.275 176.300 -0.655 0.000 0.905 121 R CA 0.210 56.067 56.100 -0.405 0.000 1.067 121 R CB 0.318 30.320 30.300 -0.497 0.000 1.078 121 R HN 0.588 nan 8.270 nan 0.000 0.516 122 H N -1.046 118.025 119.070 0.002 0.000 2.977 122 H HA 0.675 5.223 4.556 -0.012 0.000 0.350 122 H C -1.132 174.259 175.328 0.104 0.000 1.238 122 H CA -0.994 55.097 56.048 0.072 0.000 1.124 122 H CB 2.234 32.083 29.762 0.144 0.000 1.866 122 H HN 0.030 nan 8.280 nan 0.000 0.550 123 A N 1.478 124.460 122.820 0.270 0.000 2.566 123 A HA 0.409 4.722 4.320 -0.012 0.000 0.297 123 A C -1.477 176.198 177.584 0.152 0.000 1.059 123 A CA -0.625 51.539 52.037 0.211 0.000 0.691 123 A CB 1.465 20.535 19.000 0.118 0.000 1.282 123 A HN 0.286 nan 8.150 nan 0.000 0.401 124 L N 1.640 122.914 121.223 0.084 0.000 2.467 124 L HA 0.268 4.600 4.340 -0.012 0.000 0.270 124 L C 1.067 177.939 176.870 0.003 0.000 1.205 124 L CA 0.428 55.238 54.840 -0.050 0.000 0.828 124 L CB 0.389 42.303 42.059 -0.242 0.000 1.101 124 L HN 0.795 nan 8.230 nan 0.000 0.479 125 K N 1.116 121.514 120.400 -0.003 0.000 2.382 125 K HA 0.227 4.540 4.320 -0.012 0.000 0.275 125 K C -0.456 176.151 176.600 0.012 0.000 1.009 125 K CA -0.215 56.053 56.287 -0.032 0.000 0.970 125 K CB 0.491 32.935 32.500 -0.093 0.000 0.934 125 K HN 0.823 nan 8.250 nan 0.000 0.479 126 T N 0.605 115.151 114.554 -0.013 0.000 2.912 126 T HA 0.388 4.731 4.350 -0.012 0.000 0.288 126 T C -0.967 173.750 174.700 0.029 0.000 1.030 126 T CA -0.756 61.416 62.100 0.120 0.000 1.020 126 T CB 0.696 69.645 68.868 0.135 0.000 1.056 126 T HN 0.386 nan 8.240 nan 0.000 0.480 127 Y N 1.113 121.488 120.300 0.125 0.000 2.335 127 Y HA 0.490 5.039 4.550 -0.002 0.000 0.338 127 Y C -2.367 173.630 175.900 0.163 0.000 0.977 127 Y CA -2.595 55.580 58.100 0.126 0.000 1.114 127 Y CB 1.340 39.870 38.460 0.116 0.000 1.182 127 Y HN 0.511 nan 8.280 nan 0.000 0.463 128 P HA 0.077 nan 4.420 nan 0.000 0.265 128 P C -0.929 176.642 177.300 0.451 0.000 1.193 128 P CA 0.113 63.371 63.100 0.264 0.000 0.765 128 P CB 0.686 32.437 31.700 0.084 0.000 0.823 129 V N 5.106 125.289 119.914 0.448 0.000 2.769 129 V HA 0.596 4.708 4.120 -0.012 0.000 0.312 129 V C 0.039 176.315 176.094 0.304 0.000 1.061 129 V CA -0.598 61.959 62.300 0.428 0.000 0.931 129 V CB 2.187 34.145 31.823 0.225 0.000 1.010 129 V HN 0.436 nan 8.190 nan 0.000 0.433 130 R N 2.379 123.004 120.500 0.207 0.000 2.564 130 R HA 0.476 4.809 4.340 -0.012 0.000 0.284 130 R C -1.041 175.300 176.300 0.069 0.000 1.031 130 R CA -0.587 55.477 56.100 -0.060 0.000 0.904 130 R CB 2.348 32.326 30.300 -0.536 0.000 1.199 130 R HN 0.906 nan 8.270 nan 0.000 0.443 131 E N 2.639 122.850 120.200 0.017 0.000 2.186 131 E HA 0.246 4.589 4.350 -0.012 0.000 0.255 131 E C -0.974 175.638 176.600 0.020 0.000 0.881 131 E CA -0.316 56.119 56.400 0.058 0.000 0.752 131 E CB 0.948 30.652 29.700 0.006 0.000 1.176 131 E HN 0.306 nan 8.360 nan 0.000 0.421 132 E N 3.172 123.429 120.200 0.096 0.000 2.383 132 E HA 0.236 4.579 4.350 -0.012 0.000 0.275 132 E C -0.635 176.004 176.600 0.066 0.000 0.918 132 E CA -0.973 55.436 56.400 0.016 0.000 0.764 132 E CB 1.575 31.229 29.700 -0.077 0.000 1.252 132 E HN 0.377 nan 8.360 nan 0.000 0.449 133 K N 0.373 120.721 120.400 -0.086 0.000 3.012 133 K HA -0.231 4.082 4.320 -0.012 0.000 0.259 133 K C 0.694 177.248 176.600 -0.078 0.000 0.989 133 K CA 1.076 57.266 56.287 -0.162 0.000 0.728 133 K CB -2.067 30.203 32.500 -0.383 0.000 1.260 133 K HN 1.100 nan 8.250 nan 0.000 0.480 134 G N -0.802 107.959 108.800 -0.065 0.000 2.153 134 G HA2 -0.312 3.641 3.960 -0.012 0.000 0.252 134 G HA3 -0.312 3.641 3.960 -0.012 0.000 0.252 134 G C 0.017 174.888 174.900 -0.049 0.000 0.994 134 G CA 0.593 45.656 45.100 -0.061 0.000 0.698 134 G HN 0.303 nan 8.290 nan 0.000 0.521 135 L N -0.636 120.572 121.223 -0.025 0.000 2.381 135 L HA 0.741 5.073 4.340 -0.012 0.000 0.268 135 L C 0.041 176.853 176.870 -0.097 0.000 0.997 135 L CA -1.328 53.423 54.840 -0.147 0.000 0.818 135 L CB 2.411 44.248 42.059 -0.370 0.000 1.310 135 L HN 0.034 nan 8.230 nan 0.000 0.416 136 V N 2.903 122.710 119.914 -0.179 0.000 2.333 136 V HA 0.467 4.579 4.120 -0.012 0.000 0.274 136 V C -0.845 175.180 176.094 -0.114 0.000 1.028 136 V CA -0.072 62.195 62.300 -0.055 0.000 0.851 136 V CB 0.653 32.449 31.823 -0.045 0.000 1.000 136 V HN 0.443 nan 8.190 nan 0.000 0.456 137 F N 6.467 126.438 119.950 0.035 0.000 2.399 137 F HA 0.641 5.164 4.527 -0.006 0.000 0.334 137 F C 0.207 176.238 175.800 0.385 0.000 1.097 137 F CA -0.565 57.532 58.000 0.162 0.000 1.076 137 F CB 1.639 40.714 39.000 0.126 0.000 1.162 137 F HN 0.273 nan 8.300 nan 0.000 0.495 138 L N 3.269 124.846 121.223 0.590 0.000 2.362 138 L HA 0.433 4.765 4.340 -0.012 0.000 0.271 138 L C -1.097 176.033 176.870 0.433 0.000 1.002 138 L CA -0.916 54.221 54.840 0.496 0.000 0.818 138 L CB 2.086 44.289 42.059 0.240 0.000 1.298 138 L HN 0.464 nan 8.230 nan 0.000 0.420 139 F N 3.063 122.947 119.950 -0.110 0.000 2.405 139 F HA 0.466 4.984 4.527 -0.014 0.000 0.355 139 F C -0.338 175.399 175.800 -0.106 0.000 1.121 139 F CA -0.507 57.130 58.000 -0.605 0.000 1.112 139 F CB 1.190 39.339 39.000 -1.417 0.000 1.126 139 F HN 0.012 nan 8.300 nan 0.000 0.481 140 V N 6.752 126.351 119.914 -0.525 0.000 2.294 140 V HA 0.829 4.941 4.120 -0.012 0.000 0.272 140 V C 0.236 176.022 176.094 -0.513 0.000 1.027 140 V CA 0.110 62.271 62.300 -0.231 0.000 0.823 140 V CB 0.241 32.076 31.823 0.020 0.000 1.030 140 V HN 1.062 nan 8.190 nan 0.000 0.457 141 G N 3.234 111.820 108.800 -0.356 0.000 2.320 141 G HA2 0.322 4.274 3.960 -0.012 0.000 0.296 141 G HA3 0.322 4.274 3.960 -0.012 0.000 0.296 141 G C -0.710 174.184 174.900 -0.010 0.000 1.306 141 G CA -0.306 44.670 45.100 -0.208 0.000 0.836 141 G HN 0.362 nan 8.290 nan 0.000 0.517 142 D N -0.246 120.184 120.400 0.049 0.000 2.441 142 D HA 0.069 4.701 4.640 -0.012 0.000 0.210 142 D C 1.043 177.389 176.300 0.077 0.000 1.102 142 D CA 0.310 54.336 54.000 0.044 0.000 0.840 142 D CB 1.019 41.830 40.800 0.018 0.000 0.990 142 D HN 0.629 nan 8.370 nan 0.000 0.505 143 Q N 0.940 120.828 119.800 0.147 0.000 2.195 143 Q HA 0.390 4.723 4.340 -0.012 0.000 0.250 143 Q C -0.234 175.783 176.000 0.028 0.000 0.988 143 Q CA -0.724 55.137 55.803 0.097 0.000 0.911 143 Q CB 1.527 30.328 28.738 0.106 0.000 1.258 143 Q HN -0.328 nan 8.270 nan 0.000 0.475 144 E N 1.493 121.665 120.200 -0.048 0.000 2.465 144 E HA 0.121 4.463 4.350 -0.012 0.000 0.260 144 E C -2.258 174.134 176.600 -0.346 0.000 0.980 144 E CA -1.252 55.057 56.400 -0.151 0.000 0.927 144 E CB 0.378 30.032 29.700 -0.076 0.000 0.934 144 E HN 0.349 nan 8.360 nan 0.000 0.459 145 P HA 0.066 nan 4.420 nan 0.000 0.271 145 P C -0.785 176.264 177.300 -0.420 0.000 1.216 145 P CA 0.127 62.520 63.100 -1.180 0.000 0.771 145 P CB 0.417 31.401 31.700 -1.194 0.000 0.864 146 H N 0.303 119.300 119.070 -0.122 0.000 2.490 146 H HA 0.342 4.891 4.556 -0.011 0.000 0.354 146 H C -0.364 175.090 175.328 0.210 0.000 1.365 146 H CA -0.676 55.411 56.048 0.065 0.000 1.413 146 H CB 0.201 30.021 29.762 0.098 0.000 1.631 146 H HN 0.300 nan 8.280 nan 0.000 0.607 147 D N 0.646 121.186 120.400 0.234 0.000 2.414 147 D HA -0.056 4.576 4.640 -0.012 0.000 0.242 147 D C 1.494 177.818 176.300 0.039 0.000 1.129 147 D CA -0.248 53.798 54.000 0.076 0.000 0.885 147 D CB 1.589 42.406 40.800 0.029 0.000 1.198 147 D HN 0.400 nan 8.370 nan 0.000 0.437 148 L N 3.383 124.391 121.223 -0.357 0.000 2.079 148 L HA -0.208 4.125 4.340 -0.012 0.000 0.210 148 L C 2.065 178.782 176.870 -0.254 0.000 1.081 148 L CA 1.991 56.431 54.840 -0.665 0.000 0.752 148 L CB -0.672 40.772 42.059 -1.024 0.000 0.896 148 L HN 0.510 nan 8.230 nan 0.000 0.433 149 A N -0.930 121.789 122.820 -0.167 0.000 2.032 149 A HA -0.248 4.065 4.320 -0.012 0.000 0.221 149 A C 2.155 179.728 177.584 -0.018 0.000 1.165 149 A CA 1.920 53.900 52.037 -0.095 0.000 0.645 149 A CB -0.627 18.323 19.000 -0.082 0.000 0.807 149 A HN 0.669 nan 8.150 nan 0.000 0.453 150 E N -0.598 119.657 120.200 0.091 0.000 2.347 150 E HA -0.106 4.236 4.350 -0.012 0.000 0.196 150 E C 0.239 176.957 176.600 0.196 0.000 1.008 150 E CA 0.792 57.276 56.400 0.140 0.000 0.852 150 E CB -0.007 29.808 29.700 0.192 0.000 0.783 150 E HN 0.512 nan 8.360 nan 0.000 0.505 151 D N 0.322 120.870 120.400 0.247 0.000 2.402 151 D HA 0.042 4.675 4.640 -0.012 0.000 0.216 151 D C -0.011 176.393 176.300 0.173 0.000 1.128 151 D CA 0.168 54.343 54.000 0.291 0.000 0.833 151 D CB 0.941 42.039 40.800 0.497 0.000 0.971 151 D HN -0.002 nan 8.370 nan 0.000 0.503 152 V N -2.707 117.224 119.914 0.029 0.000 2.962 152 V HA 0.691 4.804 4.120 -0.012 0.000 0.313 152 V C -2.953 172.984 176.094 -0.261 0.000 1.099 152 V CA -2.646 59.617 62.300 -0.062 0.000 0.971 152 V CB 2.311 34.121 31.823 -0.021 0.000 1.028 152 V HN -0.318 nan 8.190 nan 0.000 0.430 153 P HA 0.309 nan 4.420 nan 0.000 0.269 153 P C -2.743 174.289 177.300 -0.447 0.000 1.215 153 P CA -0.935 61.756 63.100 -0.680 0.000 0.780 153 P CB -0.397 31.174 31.700 -0.215 0.000 0.898 154 P HA 0.003 nan 4.420 nan 0.000 0.264 154 P C 1.040 178.320 177.300 -0.033 0.000 1.183 154 P CA 1.563 64.485 63.100 -0.296 0.000 0.763 154 P CB -0.020 31.516 31.700 -0.273 0.000 0.807 155 G N 2.514 111.307 108.800 -0.011 0.000 2.225 155 G HA2 -0.382 3.571 3.960 -0.012 0.000 0.254 155 G HA3 -0.382 3.571 3.960 -0.012 0.000 0.254 155 G C 0.868 175.791 174.900 0.039 0.000 0.988 155 G CA 0.241 45.369 45.100 0.047 0.000 0.625 155 G HN 0.510 nan 8.290 nan 0.000 0.527 156 F N 1.185 121.035 119.950 -0.168 0.000 2.216 156 F HA 0.209 4.727 4.527 -0.015 0.000 0.300 156 F C 2.107 177.752 175.800 -0.259 0.000 1.085 156 F CA 1.989 59.739 58.000 -0.418 0.000 1.326 156 F CB -0.021 38.647 39.000 -0.553 0.000 1.027 156 F HN 0.209 nan 8.300 nan 0.000 0.497 157 L N -0.120 120.978 121.223 -0.209 0.000 2.628 157 L HA 0.101 4.434 4.340 -0.012 0.000 0.229 157 L C -0.164 176.580 176.870 -0.210 0.000 1.137 157 L CA -0.376 54.308 54.840 -0.260 0.000 0.909 157 L CB -0.727 41.240 42.059 -0.154 0.000 1.137 157 L HN -0.164 nan 8.230 nan 0.000 0.470 158 D N 1.105 121.400 120.400 -0.175 0.000 2.533 158 D HA 0.001 4.633 4.640 -0.012 0.000 0.236 158 D C 1.209 177.426 176.300 -0.139 0.000 1.137 158 D CA 0.484 54.411 54.000 -0.122 0.000 0.867 158 D CB 1.509 42.260 40.800 -0.081 0.000 1.170 158 D HN 0.126 nan 8.370 nan 0.000 0.474 159 A N 3.431 126.187 122.820 -0.107 0.000 1.948 159 A HA -0.250 4.063 4.320 -0.012 0.000 0.220 159 A C 1.498 179.026 177.584 -0.094 0.000 1.177 159 A CA 1.986 53.963 52.037 -0.100 0.000 0.636 159 A CB -0.280 18.675 19.000 -0.075 0.000 0.815 159 A HN 0.661 nan 8.150 nan 0.000 0.449 160 D N -1.227 119.124 120.400 -0.082 0.000 2.340 160 D HA 0.071 4.704 4.640 -0.012 0.000 0.220 160 D C 0.519 176.768 176.300 -0.084 0.000 1.039 160 D CA -0.079 53.879 54.000 -0.070 0.000 0.866 160 D CB -0.433 40.336 40.800 -0.053 0.000 0.913 160 D HN 0.351 nan 8.370 nan 0.000 0.523 161 L N 1.313 122.467 121.223 -0.114 0.000 2.315 161 L HA 0.417 4.750 4.340 -0.012 0.000 0.283 161 L C -0.149 176.636 176.870 -0.142 0.000 1.089 161 L CA -0.500 54.263 54.840 -0.128 0.000 0.833 161 L CB 0.596 42.555 42.059 -0.166 0.000 1.170 161 L HN 0.069 nan 8.230 nan 0.000 0.442 162 A N 5.618 128.386 122.820 -0.088 0.000 2.320 162 A HA 0.608 4.921 4.320 -0.012 0.000 0.287 162 A C -0.568 177.015 177.584 -0.002 0.000 1.181 162 A CA -0.384 51.631 52.037 -0.037 0.000 0.831 162 A CB 0.954 20.038 19.000 0.140 0.000 1.102 162 A HN 0.490 nan 8.150 nan 0.000 0.513 163 V N 4.394 124.171 119.914 -0.227 0.000 2.656 163 V HA 0.537 4.650 4.120 -0.012 0.000 0.307 163 V C -0.577 175.141 176.094 -0.626 0.000 1.051 163 V CA -0.626 61.544 62.300 -0.216 0.000 0.893 163 V CB 1.852 33.560 31.823 -0.191 0.000 0.999 163 V HN 1.000 nan 8.190 nan 0.000 0.426 164 H N 1.472 120.388 119.070 -0.257 0.000 2.980 164 H HA 0.854 5.401 4.556 -0.015 0.000 0.367 164 H C 0.038 175.022 175.328 -0.574 0.000 1.206 164 H CA -0.033 55.595 56.048 -0.701 0.000 1.126 164 H CB 2.589 31.390 29.762 -1.601 0.000 1.838 164 H HN 0.964 nan 8.280 nan 0.000 0.552 165 G N -0.006 108.676 108.800 -0.197 0.000 2.488 165 G HA2 0.485 4.438 3.960 -0.012 0.000 0.301 165 G HA3 0.485 4.438 3.960 -0.012 0.000 0.301 165 G C -1.824 173.229 174.900 0.254 0.000 1.339 165 G CA -0.850 44.383 45.100 0.221 0.000 0.803 165 G HN 0.666 nan 8.290 nan 0.000 0.482 166 Q N -1.465 118.441 119.800 0.177 0.000 2.534 166 Q HA 0.728 5.060 4.340 -0.012 0.000 0.290 166 Q C -1.434 174.551 176.000 -0.025 0.000 0.991 166 Q CA -1.104 54.701 55.803 0.003 0.000 0.783 166 Q CB 2.263 31.021 28.738 0.032 0.000 1.470 166 Q HN 1.024 nan 8.270 nan 0.000 0.406 167 H N -1.304 117.771 119.070 0.009 0.000 2.985 167 H HA 0.847 5.388 4.556 -0.024 0.000 0.360 167 H C -1.263 174.081 175.328 0.027 0.000 1.221 167 H CA -0.948 55.095 56.048 -0.009 0.000 1.121 167 H CB 1.662 31.418 29.762 -0.009 0.000 1.854 167 H HN 1.007 nan 8.280 nan 0.000 0.551 168 R N 0.399 121.068 120.500 0.282 0.000 2.710 168 R HA 0.629 4.962 4.340 -0.012 0.000 0.270 168 R C -1.544 174.867 176.300 0.185 0.000 1.021 168 R CA -0.993 55.242 56.100 0.223 0.000 0.889 168 R CB 1.697 32.108 30.300 0.186 0.000 1.243 168 R HN 0.663 nan 8.270 nan 0.000 0.464 169 V N 0.077 120.063 119.914 0.120 0.000 2.465 169 V HA 0.639 4.751 4.120 -0.012 0.000 0.279 169 V C -0.257 175.854 176.094 0.029 0.000 1.045 169 V CA -0.573 61.765 62.300 0.062 0.000 0.938 169 V CB 1.414 33.265 31.823 0.048 0.000 0.986 169 V HN 0.504 nan 8.190 nan 0.000 0.467 170 V N 4.068 123.911 119.914 -0.119 0.000 2.435 170 V HA 0.388 4.500 4.120 -0.012 0.000 0.290 170 V C -0.041 176.010 176.094 -0.072 0.000 1.030 170 V CA -0.416 61.781 62.300 -0.172 0.000 0.881 170 V CB 1.609 33.145 31.823 -0.478 0.000 0.983 170 V HN 0.934 nan 8.190 nan 0.000 0.445 171 D N 4.563 124.967 120.400 0.008 0.000 2.767 171 D HA 0.494 5.127 4.640 -0.012 0.000 0.231 171 D C 0.213 176.474 176.300 -0.066 0.000 1.105 171 D CA 0.542 54.525 54.000 -0.030 0.000 1.024 171 D CB 0.545 41.346 40.800 0.001 0.000 1.123 171 D HN 0.724 nan 8.370 nan 0.000 0.470 172 A N 1.066 123.889 122.820 0.004 0.000 2.608 172 A HA 0.296 4.608 4.320 -0.012 0.000 0.292 172 A C -0.234 177.479 177.584 0.215 0.000 1.066 172 A CA -0.905 51.177 52.037 0.076 0.000 0.676 172 A CB 1.354 20.425 19.000 0.118 0.000 1.277 172 A HN 0.202 nan 8.150 nan 0.000 0.413 173 N N 1.405 120.156 118.700 0.086 0.000 2.416 173 N HA -0.031 4.702 4.740 -0.012 0.000 0.246 173 N C 1.445 176.955 175.510 0.001 0.000 1.260 173 N CA 0.403 53.503 53.050 0.082 0.000 0.897 173 N CB 0.410 38.877 38.487 -0.033 0.000 1.110 173 N HN 0.888 nan 8.380 nan 0.000 0.439 174 W N 4.977 126.243 121.300 -0.055 0.000 2.350 174 W HA -0.150 4.504 4.660 -0.011 0.000 0.289 174 W C 1.128 177.467 176.519 -0.299 0.000 1.215 174 W CA 0.377 57.564 57.345 -0.263 0.000 1.236 174 W CB -0.722 28.714 29.460 -0.039 0.000 1.130 174 W HN 0.592 nan 8.180 nan 0.000 0.541 175 R N -0.106 119.609 120.500 -1.309 0.000 2.148 175 R HA -0.117 4.215 4.340 -0.012 0.000 0.227 175 R C 2.434 178.378 176.300 -0.592 0.000 1.103 175 R CA 1.716 57.121 56.100 -1.159 0.000 0.983 175 R CB -0.348 29.317 30.300 -1.058 0.000 0.874 175 R HN 0.076 nan 8.270 nan 0.000 0.451 176 M N -0.475 118.842 119.600 -0.471 0.000 2.229 176 M HA -0.029 4.444 4.480 -0.012 0.000 0.264 176 M C 2.227 178.277 176.300 -0.416 0.000 1.063 176 M CA 1.397 56.483 55.300 -0.356 0.000 1.114 176 M CB -1.102 31.381 32.600 -0.195 0.000 1.387 176 M HN 0.276 nan 8.290 nan 0.000 0.420 177 G N -0.180 108.267 108.800 -0.588 0.000 2.404 177 G HA2 -0.060 3.893 3.960 -0.012 0.000 0.215 177 G HA3 -0.060 3.893 3.960 -0.012 0.000 0.215 177 G C 1.617 175.744 174.900 -1.288 0.000 1.174 177 G CA 0.814 45.461 45.100 -0.754 0.000 0.780 177 G HN 0.350 nan 8.290 nan 0.000 0.537 178 V N 0.909 120.121 119.914 -1.170 0.000 2.358 178 V HA -0.125 3.988 4.120 -0.012 0.000 0.246 178 V C 2.735 178.485 176.094 -0.574 0.000 1.047 178 V CA 1.843 63.562 62.300 -0.968 0.000 1.035 178 V CB -0.401 31.137 31.823 -0.474 0.000 0.658 178 V HN 0.312 nan 8.190 nan 0.000 0.452 179 E N 0.544 120.505 120.200 -0.399 0.000 2.077 179 E HA -0.230 4.113 4.350 -0.012 0.000 0.193 179 E C 2.177 178.606 176.600 -0.285 0.000 0.989 179 E CA 1.423 57.677 56.400 -0.243 0.000 0.800 179 E CB -0.526 29.040 29.700 -0.223 0.000 0.746 179 E HN 0.741 nan 8.360 nan 0.000 0.452 180 N N 0.697 119.179 118.700 -0.363 0.000 2.142 180 N HA -0.125 4.608 4.740 -0.012 0.000 0.186 180 N C 2.095 177.379 175.510 -0.377 0.000 1.023 180 N CA 1.376 54.196 53.050 -0.384 0.000 0.852 180 N CB -0.111 38.180 38.487 -0.325 0.000 0.998 180 N HN 0.090 nan 8.380 nan 0.000 0.424 181 G N -0.215 108.407 108.800 -0.296 0.000 2.418 181 G HA2 -0.217 3.735 3.960 -0.012 0.000 0.217 181 G HA3 -0.217 3.735 3.960 -0.012 0.000 0.217 181 G C 1.003 175.941 174.900 0.064 0.000 1.158 181 G CA 0.232 45.308 45.100 -0.039 0.000 0.771 181 G HN 0.395 nan 8.290 nan 0.000 0.545 182 F N 1.469 121.276 119.950 -0.238 0.000 2.693 182 F HA 0.322 4.842 4.527 -0.012 0.000 0.303 182 F C 0.453 176.181 175.800 -0.121 0.000 1.097 182 F CA -1.590 56.290 58.000 -0.200 0.000 1.330 182 F CB 0.156 38.940 39.000 -0.361 0.000 1.067 182 F HN -0.051 nan 8.300 nan 0.000 0.565 183 D N 1.152 121.458 120.400 -0.157 0.000 2.356 183 D HA 0.066 4.699 4.640 -0.012 0.000 0.272 183 D C 1.443 177.739 176.300 -0.005 0.000 1.337 183 D CA 0.546 54.469 54.000 -0.128 0.000 0.970 183 D CB 1.113 41.796 40.800 -0.194 0.000 1.092 183 D HN 0.327 nan 8.370 nan 0.000 0.516 184 A N 3.376 126.059 122.820 -0.228 0.000 1.948 184 A HA -0.048 4.264 4.320 -0.012 0.000 0.220 184 A C 1.599 179.128 177.584 -0.092 0.000 1.177 184 A CA 1.499 53.389 52.037 -0.246 0.000 0.636 184 A CB -0.106 18.678 19.000 -0.360 0.000 0.815 184 A HN 0.569 nan 8.150 nan 0.000 0.449 185 G N -1.209 107.614 108.800 0.039 0.000 4.804 185 G HA2 0.405 4.358 3.960 -0.012 0.000 0.310 185 G HA3 0.405 4.358 3.960 -0.012 0.000 0.310 185 G C 0.359 175.428 174.900 0.281 0.000 1.389 185 G CA 0.500 45.696 45.100 0.161 0.000 1.106 185 G HN 0.745 nan 8.290 nan 0.000 0.595 186 H N -0.467 118.701 119.070 0.163 0.000 2.674 186 H HA 0.035 4.583 4.556 -0.012 0.000 0.274 186 H C 1.556 177.003 175.328 0.198 0.000 1.121 186 H CA 0.524 56.666 56.048 0.158 0.000 1.132 186 H CB -0.316 29.492 29.762 0.078 0.000 1.606 186 H HN 0.199 nan 8.280 nan 0.000 0.558 187 V N -1.560 118.335 119.914 -0.030 0.000 2.660 187 V HA -0.252 3.860 4.120 -0.012 0.000 0.257 187 V C 2.203 178.365 176.094 0.113 0.000 1.088 187 V CA 1.591 63.928 62.300 0.060 0.000 1.106 187 V CB -1.687 30.212 31.823 0.127 0.000 0.686 187 V HN 0.262 nan 8.190 nan 0.000 0.481 188 F N 0.889 120.834 119.950 -0.009 0.000 2.154 188 F HA -0.175 4.345 4.527 -0.012 0.000 0.301 188 F C 2.056 177.824 175.800 -0.054 0.000 1.087 188 F CA 2.122 60.108 58.000 -0.022 0.000 1.274 188 F CB -0.123 38.873 39.000 -0.006 0.000 1.009 188 F HN 0.193 nan 8.300 nan 0.000 0.485 189 I N -0.828 119.730 120.570 -0.020 0.000 2.830 189 I HA -0.248 3.914 4.170 -0.012 0.000 0.263 189 I C 1.292 177.163 176.117 -0.411 0.000 1.230 189 I CA 0.957 62.121 61.300 -0.226 0.000 1.480 189 I CB -0.376 37.495 38.000 -0.215 0.000 1.095 189 I HN 0.145 nan 8.210 nan 0.000 0.455 190 H N 0.874 119.833 119.070 -0.185 0.000 2.549 190 H HA 0.084 4.633 4.556 -0.013 0.000 0.279 190 H C 1.564 176.810 175.328 -0.137 0.000 1.018 190 H CA 0.122 56.014 56.048 -0.261 0.000 1.175 190 H CB 0.132 29.633 29.762 -0.436 0.000 1.485 190 H HN 0.484 nan 8.280 nan 0.000 0.543 191 K N 0.258 120.598 120.400 -0.099 0.000 2.360 191 K HA -0.021 4.292 4.320 -0.012 0.000 0.201 191 K C 0.901 177.466 176.600 -0.059 0.000 1.046 191 K CA 1.230 57.459 56.287 -0.097 0.000 0.940 191 K CB 0.167 32.513 32.500 -0.255 0.000 0.748 191 K HN -0.119 nan 8.250 nan 0.000 0.465 192 S N 0.674 116.336 115.700 -0.064 0.000 2.578 192 S HA 0.056 4.519 4.470 -0.012 0.000 0.231 192 S C 0.018 174.622 174.600 0.006 0.000 0.994 192 S CA -0.536 57.645 58.200 -0.031 0.000 0.956 192 S CB 0.680 63.850 63.200 -0.051 0.000 0.870 192 S HN 0.379 nan 8.310 nan 0.000 0.494 193 S N 2.131 117.856 115.700 0.042 0.000 2.549 193 S HA 0.111 4.574 4.470 -0.012 0.000 0.286 193 S C 1.472 176.123 174.600 0.085 0.000 1.314 193 S CA -0.490 57.773 58.200 0.105 0.000 1.062 193 S CB -0.032 63.320 63.200 0.254 0.000 0.865 193 S HN 0.512 nan 8.310 nan 0.000 0.498 194 I N 3.268 123.891 120.570 0.088 0.000 2.916 194 I HA -0.018 4.144 4.170 -0.012 0.000 0.267 194 I C 1.777 177.933 176.117 0.064 0.000 1.263 194 I CA 0.873 62.208 61.300 0.059 0.000 1.471 194 I CB -0.366 37.665 38.000 0.052 0.000 1.089 194 I HN 0.561 nan 8.210 nan 0.000 0.468 195 L N 1.233 122.527 121.223 0.118 0.000 2.217 195 L HA -0.040 4.292 4.340 -0.012 0.000 0.211 195 L C 2.217 179.095 176.870 0.014 0.000 1.107 195 L CA 1.585 56.481 54.840 0.094 0.000 0.783 195 L CB -0.404 41.742 42.059 0.144 0.000 0.919 195 L HN 0.260 nan 8.230 nan 0.000 0.442 196 L N -0.772 120.422 121.223 -0.047 0.000 1.976 196 L HA -0.199 4.134 4.340 -0.012 0.000 0.209 196 L C 2.123 178.909 176.870 -0.139 0.000 1.071 196 L CA 1.629 56.309 54.840 -0.266 0.000 0.746 196 L CB -0.957 40.673 42.059 -0.716 0.000 0.890 196 L HN 0.254 nan 8.230 nan 0.000 0.432 197 D N -0.029 120.349 120.400 -0.036 0.000 2.234 197 D HA -0.059 4.574 4.640 -0.012 0.000 0.205 197 D C 2.146 178.482 176.300 0.061 0.000 0.962 197 D CA 1.234 55.299 54.000 0.108 0.000 0.855 197 D CB -0.095 40.776 40.800 0.117 0.000 0.951 197 D HN 0.336 nan 8.370 nan 0.000 0.500 198 G N 0.446 109.264 108.800 0.031 0.000 2.448 198 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.219 198 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.219 198 G C 1.391 176.304 174.900 0.021 0.000 1.127 198 G CA 0.538 45.647 45.100 0.015 0.000 0.766 198 G HN 0.190 nan 8.290 nan 0.000 0.552 199 N N -0.407 118.321 118.700 0.046 0.000 2.307 199 N HA 0.075 4.808 4.740 -0.012 0.000 0.248 199 N C -0.284 175.267 175.510 0.068 0.000 1.322 199 N CA 0.081 53.175 53.050 0.072 0.000 0.861 199 N CB 0.116 38.682 38.487 0.132 0.000 1.303 199 N HN 0.019 nan 8.380 nan 0.000 0.498 200 D N 0.493 120.945 120.400 0.085 0.000 2.735 200 D HA -0.218 4.414 4.640 -0.012 0.000 0.235 200 D C -0.927 175.447 176.300 0.123 0.000 1.175 200 D CA 0.745 54.818 54.000 0.122 0.000 0.683 200 D CB -1.167 39.683 40.800 0.082 0.000 1.008 200 D HN 0.450 nan 8.370 nan 0.000 0.416 201 I N 0.519 121.169 120.570 0.133 0.000 2.392 201 I HA 0.523 4.686 4.170 -0.012 0.000 0.295 201 I C 0.977 177.244 176.117 0.251 0.000 0.985 201 I CA -0.903 60.466 61.300 0.115 0.000 1.221 201 I CB 1.618 39.626 38.000 0.012 0.000 1.366 201 I HN 0.312 nan 8.210 nan 0.000 0.467 202 A N 6.999 129.958 122.820 0.232 0.000 2.366 202 A HA 0.633 4.945 4.320 -0.012 0.000 0.272 202 A C -0.835 176.950 177.584 0.336 0.000 1.135 202 A CA -0.166 52.064 52.037 0.323 0.000 0.804 202 A CB 0.513 19.662 19.000 0.249 0.000 1.064 202 A HN 0.580 nan 8.150 nan 0.000 0.499 203 L N 5.399 126.864 121.223 0.404 0.000 2.555 203 L HA 0.473 4.805 4.340 -0.012 0.000 0.264 203 L C -2.457 174.399 176.870 -0.024 0.000 0.972 203 L CA -1.340 53.624 54.840 0.207 0.000 0.876 203 L CB 2.329 44.503 42.059 0.192 0.000 1.216 203 L HN 0.519 nan 8.230 nan 0.000 0.415 204 P HA 0.171 nan 4.420 nan 0.000 0.275 204 P C 0.582 177.567 177.300 -0.525 0.000 1.266 204 P CA -0.269 62.149 63.100 -1.137 0.000 0.793 204 P CB 1.230 32.064 31.700 -1.443 0.000 1.074 205 L N -1.447 119.514 121.223 -0.437 0.000 2.375 205 L HA 0.262 4.595 4.340 -0.012 0.000 0.215 205 L C 1.483 178.301 176.870 -0.088 0.000 1.108 205 L CA 1.054 55.840 54.840 -0.091 0.000 0.830 205 L CB -0.438 41.651 42.059 0.050 0.000 0.959 205 L HN 0.636 nan 8.230 nan 0.000 0.457 206 G N -1.330 107.239 108.800 -0.386 0.000 2.348 206 G HA2 0.387 4.340 3.960 -0.012 0.000 0.296 206 G HA3 0.387 4.340 3.960 -0.012 0.000 0.296 206 G C -1.944 172.521 174.900 -0.726 0.000 1.258 206 G CA -0.625 44.279 45.100 -0.325 0.000 0.868 206 G HN -0.175 nan 8.290 nan 0.000 0.488 207 F N -0.110 119.805 119.950 -0.059 0.000 2.601 207 F HA 0.736 5.256 4.527 -0.013 0.000 0.309 207 F C 0.344 176.105 175.800 -0.064 0.000 1.089 207 F CA -0.659 57.304 58.000 -0.060 0.000 0.940 207 F CB 2.574 41.537 39.000 -0.062 0.000 1.273 207 F HN 0.735 nan 8.300 nan 0.000 0.450 208 A N 3.288 126.190 122.820 0.137 0.000 2.478 208 A HA 0.700 5.012 4.320 -0.012 0.000 0.327 208 A C -2.694 174.930 177.584 0.067 0.000 1.431 208 A CA -1.677 50.400 52.037 0.066 0.000 1.014 208 A CB -0.462 18.569 19.000 0.051 0.000 1.143 208 A HN 0.379 nan 8.150 nan 0.000 0.532 209 P HA 0.184 nan 4.420 nan 0.000 0.267 209 P C 0.910 178.215 177.300 0.009 0.000 1.200 209 P CA 0.427 63.522 63.100 -0.009 0.000 0.772 209 P CB 0.940 32.589 31.700 -0.085 0.000 0.855 210 G N 1.119 109.934 108.800 0.026 0.000 2.666 210 G HA2 0.164 4.117 3.960 -0.012 0.000 0.207 210 G HA3 0.164 4.117 3.960 -0.012 0.000 0.207 210 G C -0.563 174.335 174.900 -0.002 0.000 1.481 210 G CA -0.237 44.884 45.100 0.035 0.000 1.071 210 G HN 0.508 nan 8.290 nan 0.000 0.572 211 D N -0.133 120.260 120.400 -0.010 0.000 2.450 211 D HA 0.178 4.811 4.640 -0.012 0.000 0.247 211 D C -1.260 175.003 176.300 -0.062 0.000 1.162 211 D CA -1.139 52.841 54.000 -0.033 0.000 0.879 211 D CB 1.297 42.077 40.800 -0.035 0.000 1.163 211 D HN -0.103 nan 8.370 nan 0.000 0.472 212 P HA -0.191 nan 4.420 nan 0.000 0.216 212 P C 0.750 178.014 177.300 -0.061 0.000 1.157 212 P CA 1.156 64.227 63.100 -0.049 0.000 0.880 212 P CB 0.144 31.830 31.700 -0.024 0.000 0.791 213 E N -0.668 119.498 120.200 -0.057 0.000 2.401 213 E HA -0.148 4.194 4.350 -0.012 0.000 0.199 213 E C 1.565 178.098 176.600 -0.111 0.000 1.023 213 E CA 0.935 57.298 56.400 -0.061 0.000 0.859 213 E CB -0.393 29.282 29.700 -0.042 0.000 0.780 213 E HN 0.543 nan 8.360 nan 0.000 0.523 214 Q N -0.414 119.274 119.800 -0.186 0.000 2.247 214 Q HA 0.213 4.545 4.340 -0.012 0.000 0.211 214 Q C 1.843 177.584 176.000 -0.431 0.000 0.861 214 Q CA -0.146 55.430 55.803 -0.379 0.000 0.949 214 Q CB 0.556 28.949 28.738 -0.575 0.000 1.115 214 Q HN 0.238 nan 8.270 nan 0.000 0.507 215 L N 0.637 121.733 121.223 -0.211 0.000 2.395 215 L HA 0.029 4.362 4.340 -0.012 0.000 0.218 215 L C 1.126 177.961 176.870 -0.057 0.000 1.130 215 L CA 0.767 55.534 54.840 -0.121 0.000 0.826 215 L CB -0.209 41.790 42.059 -0.100 0.000 0.941 215 L HN 0.175 nan 8.230 nan 0.000 0.451 216 T N -2.505 112.027 114.554 -0.038 0.000 2.816 216 T HA 0.581 4.923 4.350 -0.012 0.000 0.299 216 T C -0.773 173.960 174.700 0.054 0.000 1.230 216 T CA -0.896 61.227 62.100 0.039 0.000 1.007 216 T CB 3.047 71.949 68.868 0.056 0.000 1.289 216 T HN 0.069 nan 8.240 nan 0.000 0.508 217 R N 0.554 121.130 120.500 0.125 0.000 2.548 217 R HA 0.649 4.981 4.340 -0.012 0.000 0.280 217 R C -1.472 174.922 176.300 0.157 0.000 1.061 217 R CA -0.439 55.739 56.100 0.131 0.000 0.915 217 R CB 2.097 32.481 30.300 0.141 0.000 1.210 217 R HN 0.783 nan 8.270 nan 0.000 0.442 218 S N 2.131 117.884 115.700 0.089 0.000 2.501 218 S HA 0.527 4.989 4.470 -0.012 0.000 0.301 218 S C -0.996 173.629 174.600 0.041 0.000 1.096 218 S CA -0.662 57.553 58.200 0.025 0.000 1.063 218 S CB 1.991 65.194 63.200 0.006 0.000 1.042 218 S HN 0.343 nan 8.310 nan 0.000 0.494 219 V N 2.304 122.212 119.914 -0.010 0.000 2.378 219 V HA 0.509 4.622 4.120 -0.012 0.000 0.288 219 V C 0.603 176.658 176.094 -0.065 0.000 1.016 219 V CA -0.438 61.894 62.300 0.053 0.000 0.840 219 V CB 1.297 33.259 31.823 0.232 0.000 0.994 219 V HN 1.016 nan 8.190 nan 0.000 0.431 220 T N 2.926 117.404 114.554 -0.126 0.000 3.275 220 T HA 0.302 4.645 4.350 -0.012 0.000 0.298 220 T C 0.750 175.292 174.700 -0.264 0.000 0.988 220 T CA 0.445 62.326 62.100 -0.365 0.000 0.936 220 T CB -0.353 68.181 68.868 -0.556 0.000 1.159 220 T HN 0.828 nan 8.240 nan 0.000 0.519 221 G N 1.004 109.747 108.800 -0.095 0.000 2.594 221 G HA2 0.430 4.383 3.960 -0.012 0.000 0.243 221 G HA3 0.430 4.383 3.960 -0.012 0.000 0.243 221 G C -0.199 174.676 174.900 -0.042 0.000 1.229 221 G CA -0.375 44.698 45.100 -0.045 0.000 0.843 221 G HN 0.376 nan 8.290 nan 0.000 0.578 222 E N -0.331 119.859 120.200 -0.017 0.000 2.373 222 E HA 0.381 4.724 4.350 -0.012 0.000 0.263 222 E C 1.172 177.774 176.600 0.003 0.000 1.073 222 E CA 0.647 57.044 56.400 -0.006 0.000 0.894 222 E CB 1.173 30.877 29.700 0.008 0.000 1.008 222 E HN 1.030 nan 8.360 nan 0.000 0.420 223 G N 0.294 109.097 108.800 0.005 0.000 2.179 223 G HA2 -0.191 3.761 3.960 -0.012 0.000 0.260 223 G HA3 -0.191 3.761 3.960 -0.012 0.000 0.260 223 G C 0.223 175.131 174.900 0.014 0.000 0.977 223 G CA 0.392 45.500 45.100 0.013 0.000 0.641 223 G HN 0.831 nan 8.290 nan 0.000 0.533 224 A N -0.325 122.504 122.820 0.014 0.000 2.587 224 A HA 0.906 5.219 4.320 -0.012 0.000 0.293 224 A C -2.715 174.888 177.584 0.033 0.000 1.087 224 A CA -0.885 51.160 52.037 0.012 0.000 0.692 224 A CB 1.783 20.793 19.000 0.017 0.000 1.291 224 A HN 0.276 nan 8.150 nan 0.000 0.407 225 P HA 0.145 nan 4.420 nan 0.000 0.266 225 P C -1.037 176.449 177.300 0.310 0.000 1.195 225 P CA 0.402 63.555 63.100 0.089 0.000 0.768 225 P CB 0.382 31.985 31.700 -0.162 0.000 0.838 226 K N 1.713 122.310 120.400 0.328 0.000 2.206 226 K HA 0.719 5.031 4.320 -0.012 0.000 0.264 226 K C 0.410 177.110 176.600 0.167 0.000 0.967 226 K CA -0.566 55.839 56.287 0.196 0.000 0.844 226 K CB 1.954 34.421 32.500 -0.055 0.000 1.099 226 K HN 0.716 nan 8.250 nan 0.000 0.441 227 G N 0.598 109.242 108.800 -0.261 0.000 2.561 227 G HA2 0.462 4.415 3.960 -0.012 0.000 0.310 227 G HA3 0.462 4.415 3.960 -0.012 0.000 0.310 227 G C -1.697 172.687 174.900 -0.860 0.000 1.292 227 G CA -0.533 44.066 45.100 -0.835 0.000 0.811 227 G HN 0.296 nan 8.290 nan 0.000 0.482 228 V N 0.096 119.421 119.914 -0.982 0.000 2.656 228 V HA 0.621 4.734 4.120 -0.012 0.000 0.307 228 V C -1.215 174.552 176.094 -0.544 0.000 1.051 228 V CA -0.623 61.356 62.300 -0.535 0.000 0.893 228 V CB 1.639 33.351 31.823 -0.184 0.000 0.999 228 V HN 0.536 nan 8.190 nan 0.000 0.426 229 F N 2.298 122.196 119.950 -0.087 0.000 2.410 229 F HA 0.430 4.950 4.527 -0.011 0.000 0.349 229 F C 0.364 176.248 175.800 0.141 0.000 1.117 229 F CA -0.538 57.490 58.000 0.047 0.000 1.104 229 F CB 1.275 40.301 39.000 0.043 0.000 1.122 229 F HN 0.554 nan 8.300 nan 0.000 0.483 230 D N 4.583 125.188 120.400 0.340 0.000 2.339 230 D HA 0.221 4.854 4.640 -0.012 0.000 0.241 230 D C -0.066 176.273 176.300 0.064 0.000 1.183 230 D CA -0.008 54.028 54.000 0.060 0.000 0.859 230 D CB 0.649 41.317 40.800 -0.220 0.000 1.067 230 D HN 0.545 nan 8.370 nan 0.000 0.484 231 L N 4.411 125.662 121.223 0.046 0.000 2.872 231 L HA 0.177 4.510 4.340 -0.012 0.000 0.245 231 L C 1.998 178.904 176.870 0.061 0.000 1.211 231 L CA -0.393 54.502 54.840 0.092 0.000 1.013 231 L CB 0.145 42.316 42.059 0.187 0.000 1.326 231 L HN 0.447 nan 8.230 nan 0.000 0.525 232 L N 0.732 121.892 121.223 -0.105 0.000 1.990 232 L HA -0.189 4.143 4.340 -0.012 0.000 0.213 232 L C 2.417 179.141 176.870 -0.242 0.000 1.072 232 L CA 2.166 56.880 54.840 -0.211 0.000 0.755 232 L CB -0.465 41.339 42.059 -0.424 0.000 0.889 232 L HN 0.484 nan 8.230 nan 0.000 0.432 233 G N -0.931 107.677 108.800 -0.319 0.000 2.469 233 G HA2 -0.355 3.598 3.960 -0.012 0.000 0.219 233 G HA3 -0.355 3.598 3.960 -0.012 0.000 0.219 233 G C 1.434 176.285 174.900 -0.081 0.000 1.150 233 G CA 0.985 45.962 45.100 -0.205 0.000 0.763 233 G HN 0.539 nan 8.290 nan 0.000 0.561 234 E N -0.139 119.991 120.200 -0.117 0.000 2.274 234 E HA -0.078 4.265 4.350 -0.012 0.000 0.194 234 E C 0.230 176.540 176.600 -0.484 0.000 0.996 234 E CA 0.307 56.543 56.400 -0.274 0.000 0.840 234 E CB 0.016 29.515 29.700 -0.335 0.000 0.772 234 E HN 0.569 nan 8.360 nan 0.000 0.491 235 H N -0.097 118.955 119.070 -0.030 0.000 2.386 235 H HA 0.261 4.809 4.556 -0.012 0.000 0.232 235 H C -0.638 174.684 175.328 -0.010 0.000 1.416 235 H CA -0.019 56.018 56.048 -0.018 0.000 1.285 235 H CB 0.385 30.129 29.762 -0.030 0.000 1.625 235 H HN 0.042 nan 8.280 nan 0.000 0.521 236 S N -0.593 115.159 115.700 0.086 0.000 2.643 236 S HA 0.364 4.826 4.470 -0.012 0.000 0.266 236 S C -1.245 173.442 174.600 0.145 0.000 1.130 236 S CA -0.859 57.411 58.200 0.118 0.000 0.817 236 S CB 1.896 65.181 63.200 0.142 0.000 1.107 236 S HN -0.005 nan 8.310 nan 0.000 0.471 237 V N 3.015 123.019 119.914 0.151 0.000 2.357 237 V HA 0.565 4.678 4.120 -0.012 0.000 0.284 237 V C -2.219 173.950 176.094 0.125 0.000 1.018 237 V CA -1.825 60.552 62.300 0.129 0.000 0.841 237 V CB 1.458 33.332 31.823 0.086 0.000 0.991 237 V HN 0.834 nan 8.190 nan 0.000 0.437 238 P HA 0.179 nan 4.420 nan 0.000 0.268 238 P C -0.880 176.329 177.300 -0.151 0.000 1.205 238 P CA -0.072 62.951 63.100 -0.127 0.000 0.771 238 P CB 1.038 32.746 31.700 0.014 0.000 0.858 239 I N 3.812 124.148 120.570 -0.390 0.000 2.307 239 I HA 0.176 4.339 4.170 -0.012 0.000 0.289 239 I C 0.777 176.678 176.117 -0.361 0.000 1.021 239 I CA -0.354 60.807 61.300 -0.231 0.000 1.224 239 I CB 0.007 37.901 38.000 -0.176 0.000 1.376 239 I HN 0.307 nan 8.210 nan 0.000 0.470 240 F N 3.536 123.458 119.950 -0.046 0.000 2.720 240 F HA 0.230 4.750 4.527 -0.012 0.000 0.301 240 F C 0.726 176.527 175.800 0.002 0.000 1.103 240 F CA 0.129 58.115 58.000 -0.022 0.000 1.291 240 F CB 0.709 39.697 39.000 -0.021 0.000 1.086 240 F HN 0.382 nan 8.300 nan 0.000 0.592 241 E N 0.390 120.673 120.200 0.138 0.000 2.265 241 E HA 0.629 4.972 4.350 -0.012 0.000 0.262 241 E C -0.979 175.657 176.600 0.060 0.000 0.889 241 E CA -0.586 55.873 56.400 0.097 0.000 0.789 241 E CB 1.998 31.752 29.700 0.089 0.000 1.221 241 E HN 0.008 nan 8.360 nan 0.000 0.414 242 A N 2.156 125.010 122.820 0.058 0.000 2.340 242 A HA 0.810 5.122 4.320 -0.012 0.000 0.331 242 A C -0.075 177.532 177.584 0.039 0.000 1.140 242 A CA -0.564 51.498 52.037 0.042 0.000 0.801 242 A CB 1.305 20.333 19.000 0.047 0.000 1.234 242 A HN 0.555 nan 8.150 nan 0.000 0.469 243 T N -1.220 113.350 114.554 0.025 0.000 2.930 243 T HA 0.769 5.111 4.350 -0.012 0.000 0.290 243 T C -0.600 174.107 174.700 0.012 0.000 1.052 243 T CA -0.524 61.588 62.100 0.021 0.000 1.017 243 T CB 1.104 69.984 68.868 0.019 0.000 1.137 243 T HN 0.444 nan 8.240 nan 0.000 0.511 244 I N 1.414 121.991 120.570 0.011 0.000 2.439 244 I HA 0.318 4.481 4.170 -0.012 0.000 0.285 244 I C -0.017 176.103 176.117 0.004 0.000 1.021 244 I CA -0.681 60.621 61.300 0.003 0.000 1.091 244 I CB 1.475 39.478 38.000 0.004 0.000 1.242 244 I HN 0.935 nan 8.210 nan 0.000 0.439 245 E N 4.532 124.732 120.200 0.001 0.000 2.297 245 E HA -0.283 4.060 4.350 -0.012 0.000 0.228 245 E C 1.087 177.690 176.600 0.005 0.000 1.213 245 E CA 0.629 57.030 56.400 0.002 0.000 0.712 245 E CB -1.099 28.601 29.700 -0.000 0.000 1.202 245 E HN 1.214 nan 8.360 nan 0.000 0.376 246 G N -0.968 107.837 108.800 0.007 0.000 2.284 246 G HA2 -0.337 3.616 3.960 -0.012 0.000 0.247 246 G HA3 -0.337 3.616 3.960 -0.012 0.000 0.247 246 G C 0.222 175.128 174.900 0.011 0.000 1.012 246 G CA 0.560 45.665 45.100 0.009 0.000 0.618 246 G HN 0.236 nan 8.290 nan 0.000 0.521 247 Q N 0.931 120.738 119.800 0.011 0.000 2.214 247 Q HA 0.501 4.834 4.340 -0.012 0.000 0.251 247 Q C -2.511 173.499 176.000 0.018 0.000 0.936 247 Q CA -2.065 53.746 55.803 0.013 0.000 0.894 247 Q CB 1.100 29.845 28.738 0.011 0.000 1.252 247 Q HN 0.196 nan 8.270 nan 0.000 0.448 248 P HA 0.016 nan 4.420 nan 0.000 0.265 248 P C -0.591 176.726 177.300 0.029 0.000 1.193 248 P CA 0.450 63.566 63.100 0.026 0.000 0.765 248 P CB 0.811 32.526 31.700 0.024 0.000 0.823 249 A N 3.915 126.757 122.820 0.038 0.000 1.917 249 A HA 0.428 4.740 4.320 -0.012 0.000 0.200 249 A C 0.343 177.962 177.584 0.059 0.000 1.671 249 A CA 0.544 52.608 52.037 0.045 0.000 1.034 249 A CB 0.073 19.100 19.000 0.045 0.000 1.057 249 A HN 0.516 nan 8.150 nan 0.000 0.507 250 I N -0.947 119.666 120.570 0.072 0.000 2.947 250 I HA 0.461 4.623 4.170 -0.012 0.000 0.301 250 I C -2.279 173.890 176.117 0.087 0.000 1.453 250 I CA -0.705 60.644 61.300 0.083 0.000 0.984 250 I CB 2.001 40.072 38.000 0.119 0.000 1.333 250 I HN 0.259 nan 8.210 nan 0.000 0.475 251 Q N 2.518 122.369 119.800 0.084 0.000 2.458 251 Q HA 0.685 5.017 4.340 -0.012 0.000 0.282 251 Q C -0.094 175.977 176.000 0.118 0.000 1.106 251 Q CA -0.341 55.524 55.803 0.104 0.000 0.814 251 Q CB 1.882 30.679 28.738 0.098 0.000 1.425 251 Q HN 0.769 nan 8.270 nan 0.000 0.437 252 G N -0.480 108.423 108.800 0.171 0.000 2.489 252 G HA2 0.125 4.077 3.960 -0.012 0.000 0.271 252 G HA3 0.125 4.077 3.960 -0.012 0.000 0.271 252 G C -0.945 174.133 174.900 0.297 0.000 1.427 252 G CA -0.034 45.179 45.100 0.188 0.000 1.057 252 G HN 0.558 nan 8.290 nan 0.000 0.532 253 H N -0.044 119.183 119.070 0.262 0.000 2.646 253 H HA 0.389 4.938 4.556 -0.012 0.000 0.328 253 H C -0.330 175.150 175.328 0.253 0.000 0.998 253 H CA -0.461 55.712 56.048 0.209 0.000 1.225 253 H CB 0.800 30.649 29.762 0.145 0.000 1.457 253 H HN 0.210 nan 8.280 nan 0.000 0.505 254 M N 3.581 123.048 119.600 -0.221 0.000 2.217 254 M HA 0.317 4.790 4.480 -0.012 0.000 0.354 254 M C 0.602 176.789 176.300 -0.187 0.000 1.225 254 M CA 0.233 55.418 55.300 -0.191 0.000 1.137 254 M CB 1.459 33.920 32.600 -0.231 0.000 1.576 254 M HN 0.789 nan 8.290 nan 0.000 0.461 255 G N 0.594 109.391 108.800 -0.004 0.000 2.623 255 G HA2 0.399 4.351 3.960 -0.012 0.000 0.290 255 G HA3 0.399 4.351 3.960 -0.012 0.000 0.290 255 G C -0.390 174.537 174.900 0.045 0.000 1.437 255 G CA -0.591 44.552 45.100 0.073 0.000 0.798 255 G HN 0.611 nan 8.290 nan 0.000 0.488 256 S N -0.692 115.036 115.700 0.048 0.000 2.404 256 S HA 0.095 4.558 4.470 -0.012 0.000 0.223 256 S C 0.930 175.555 174.600 0.042 0.000 1.040 256 S CA 0.625 58.843 58.200 0.030 0.000 0.957 256 S CB -0.056 63.158 63.200 0.023 0.000 0.826 256 S HN 0.456 nan 8.310 nan 0.000 0.491 257 K N 1.495 121.927 120.400 0.054 0.000 2.297 257 K HA 0.347 4.660 4.320 -0.012 0.000 0.286 257 K C -0.783 175.856 176.600 0.064 0.000 1.053 257 K CA 0.331 56.645 56.287 0.045 0.000 0.940 257 K CB 0.659 33.175 32.500 0.027 0.000 1.019 257 K HN 0.190 nan 8.250 nan 0.000 0.475 258 M N 3.990 123.627 119.600 0.062 0.000 2.101 258 M HA 0.202 4.675 4.480 -0.012 0.000 0.340 258 M C -0.258 176.084 176.300 0.071 0.000 1.057 258 M CA -0.880 54.473 55.300 0.089 0.000 0.984 258 M CB 1.312 33.968 32.600 0.094 0.000 1.560 258 M HN 0.437 nan 8.290 nan 0.000 0.435 259 V N 0.779 120.749 119.914 0.092 0.000 3.229 259 V HA 0.930 5.042 4.120 -0.012 0.000 0.310 259 V C 0.610 176.803 176.094 0.165 0.000 1.206 259 V CA -0.605 61.759 62.300 0.106 0.000 1.051 259 V CB 1.297 33.162 31.823 0.070 0.000 1.183 259 V HN 1.027 nan 8.190 nan 0.000 0.466 260 A N -0.180 122.760 122.820 0.200 0.000 2.687 260 A HA -0.179 4.134 4.320 -0.012 0.000 0.299 260 A C 0.785 178.413 177.584 0.074 0.000 1.497 260 A CA 1.356 53.459 52.037 0.110 0.000 0.751 260 A CB -2.247 16.780 19.000 0.045 0.000 1.048 260 A HN 1.029 nan 8.150 nan 0.000 0.464 261 I N -0.536 120.077 120.570 0.072 0.000 2.286 261 I HA -0.060 4.103 4.170 -0.012 0.000 0.245 261 I C 1.424 177.574 176.117 0.055 0.000 1.104 261 I CA 1.718 63.051 61.300 0.055 0.000 1.397 261 I CB 0.032 38.059 38.000 0.046 0.000 1.072 261 I HN 0.623 nan 8.210 nan 0.000 0.417 262 S N 1.129 116.877 115.700 0.081 0.000 2.596 262 S HA 0.584 5.047 4.470 -0.012 0.000 0.318 262 S C -0.652 174.044 174.600 0.161 0.000 1.097 262 S CA -0.618 57.667 58.200 0.141 0.000 1.080 262 S CB 0.480 63.784 63.200 0.172 0.000 0.991 262 S HN 0.086 nan 8.310 nan 0.000 0.471 263 I N 4.319 125.000 120.570 0.184 0.000 2.433 263 I HA 0.534 4.697 4.170 -0.012 0.000 0.292 263 I C -0.231 176.055 176.117 0.281 0.000 1.001 263 I CA -0.481 60.926 61.300 0.178 0.000 1.119 263 I CB 2.192 40.253 38.000 0.102 0.000 1.289 263 I HN 0.727 nan 8.210 nan 0.000 0.438 264 S N 4.885 120.689 115.700 0.175 0.000 2.556 264 S HA 0.734 5.197 4.470 -0.012 0.000 0.271 264 S C -1.308 173.005 174.600 -0.479 0.000 1.135 264 S CA -0.791 57.302 58.200 -0.178 0.000 0.858 264 S CB 2.335 65.271 63.200 -0.439 0.000 1.114 264 S HN 0.393 nan 8.310 nan 0.000 0.468 265 V N 1.990 121.163 119.914 -1.236 0.000 2.735 265 V HA 0.866 4.979 4.120 -0.012 0.000 0.310 265 V C -2.108 173.244 176.094 -1.236 0.000 1.061 265 V CA -0.541 61.073 62.300 -1.144 0.000 0.913 265 V CB 1.497 32.334 31.823 -1.644 0.000 1.005 265 V HN 0.974 nan 8.190 nan 0.000 0.428 266 W N 4.393 125.465 121.300 -0.380 0.000 2.936 266 W HA 0.676 5.329 4.660 -0.013 0.000 0.338 266 W C -0.499 176.030 176.519 0.017 0.000 1.121 266 W CA -0.818 56.436 57.345 -0.152 0.000 1.209 266 W CB 1.376 30.739 29.460 -0.162 0.000 1.420 266 W HN 0.429 nan 8.180 nan 0.000 0.516 267 L N 4.540 125.978 121.223 0.357 0.000 2.483 267 L HA 0.057 4.390 4.340 -0.012 0.000 0.276 267 L C -0.790 176.171 176.870 0.152 0.000 1.213 267 L CA -1.032 53.977 54.840 0.282 0.000 0.843 267 L CB 0.695 42.823 42.059 0.115 0.000 1.107 267 L HN 0.250 nan 8.230 nan 0.000 0.487 268 P HA 0.034 nan 4.420 nan 0.000 0.245 268 P C 0.423 178.016 177.300 0.488 0.000 1.212 268 P CA 0.675 63.806 63.100 0.052 0.000 0.774 268 P CB 0.523 32.061 31.700 -0.270 0.000 0.999 269 G N -0.945 108.089 108.800 0.389 0.000 2.618 269 G HA2 0.085 4.037 3.960 -0.012 0.000 0.234 269 G HA3 0.085 4.037 3.960 -0.012 0.000 0.234 269 G C -1.389 173.603 174.900 0.154 0.000 2.826 269 G CA -0.342 44.981 45.100 0.372 0.000 0.836 269 G HN 0.278 nan 8.290 nan 0.000 0.498 270 V N 1.239 121.090 119.914 -0.106 0.000 2.588 270 V HA 0.879 4.992 4.120 -0.012 0.000 0.304 270 V C -0.308 175.652 176.094 -0.223 0.000 1.042 270 V CA -1.059 60.996 62.300 -0.409 0.000 0.877 270 V CB 1.759 32.994 31.823 -0.980 0.000 0.996 270 V HN 0.677 nan 8.190 nan 0.000 0.425 271 L N 5.971 127.092 121.223 -0.170 0.000 2.360 271 L HA 0.642 4.975 4.340 -0.012 0.000 0.271 271 L C -0.290 176.578 176.870 -0.003 0.000 1.057 271 L CA 0.133 54.956 54.840 -0.028 0.000 0.803 271 L CB 1.378 43.510 42.059 0.122 0.000 1.207 271 L HN 0.783 nan 8.230 nan 0.000 0.445 272 K N 3.449 123.879 120.400 0.050 0.000 2.578 272 K HA 0.584 4.896 4.320 -0.012 0.000 0.250 272 K C -2.081 174.492 176.600 -0.046 0.000 0.955 272 K CA -0.615 55.646 56.287 -0.044 0.000 0.825 272 K CB 1.576 34.142 32.500 0.110 0.000 1.151 272 K HN 0.442 nan 8.250 nan 0.000 0.432 273 V N 3.458 123.283 119.914 -0.149 0.000 2.350 273 V HA 0.299 4.412 4.120 -0.012 0.000 0.285 273 V C -0.988 175.062 176.094 -0.073 0.000 1.014 273 V CA -0.701 61.547 62.300 -0.086 0.000 0.831 273 V CB 1.308 33.027 31.823 -0.173 0.000 1.000 273 V HN 0.789 nan 8.190 nan 0.000 0.433 274 D N 6.636 127.032 120.400 -0.007 0.000 2.696 274 D HA 0.573 5.206 4.640 -0.012 0.000 0.251 274 D C -2.832 173.493 176.300 0.042 0.000 1.188 274 D CA -1.457 52.544 54.000 0.001 0.000 0.876 274 D CB 3.484 44.285 40.800 0.001 0.000 1.334 274 D HN 0.299 nan 8.370 nan 0.000 0.540 275 P HA 0.515 nan 4.420 nan 0.000 0.287 275 P C -1.188 176.160 177.300 0.079 0.000 1.270 275 P CA -0.610 62.494 63.100 0.007 0.000 0.844 275 P CB 1.354 33.037 31.700 -0.029 0.000 1.068 276 F N 2.178 122.019 119.950 -0.181 0.000 2.714 276 F HA 0.249 4.768 4.527 -0.013 0.000 0.313 276 F C -2.358 173.279 175.800 -0.272 0.000 1.104 276 F CA -1.486 56.382 58.000 -0.222 0.000 1.005 276 F CB 1.923 40.810 39.000 -0.188 0.000 1.268 276 F HN 0.130 nan 8.300 nan 0.000 0.449 277 P HA 0.072 nan 4.420 nan 0.000 0.255 277 P C -0.796 175.930 177.300 -0.957 0.000 1.301 277 P CA 0.885 62.983 63.100 -1.668 0.000 0.817 277 P CB 0.395 31.367 31.700 -1.213 0.000 1.259 278 D N -0.457 119.540 120.400 -0.671 0.000 2.661 278 D HA 0.198 4.831 4.640 -0.012 0.000 0.228 278 D C -2.342 173.813 176.300 -0.242 0.000 1.210 278 D CA -2.118 51.641 54.000 -0.401 0.000 0.826 278 D CB 2.758 43.300 40.800 -0.429 0.000 1.542 278 D HN -0.351 nan 8.370 nan 0.000 0.447 279 P HA -0.099 nan 4.420 nan 0.000 0.220 279 P C 1.131 178.380 177.300 -0.085 0.000 1.144 279 P CA 1.580 64.634 63.100 -0.076 0.000 0.800 279 P CB 0.113 31.792 31.700 -0.035 0.000 0.772 280 T N -4.980 109.509 114.554 -0.108 0.000 3.107 280 T HA 0.199 4.541 4.350 -0.012 0.000 0.249 280 T C 0.485 175.073 174.700 -0.185 0.000 1.096 280 T CA 0.153 62.185 62.100 -0.112 0.000 1.012 280 T CB -0.462 68.367 68.868 -0.065 0.000 0.977 280 T HN -0.066 nan 8.240 nan 0.000 0.527 281 L N 0.346 121.435 121.223 -0.223 0.000 2.309 281 L HA 0.675 5.008 4.340 -0.012 0.000 0.261 281 L C -0.611 176.171 176.870 -0.148 0.000 1.021 281 L CA -1.077 53.622 54.840 -0.236 0.000 0.823 281 L CB 2.480 44.323 42.059 -0.360 0.000 1.366 281 L HN -0.088 nan 8.230 nan 0.000 0.423 282 T N 0.517 115.012 114.554 -0.099 0.000 2.881 282 T HA 0.325 4.668 4.350 -0.012 0.000 0.290 282 T C -0.969 173.619 174.700 -0.187 0.000 1.000 282 T CA -0.500 61.503 62.100 -0.162 0.000 0.978 282 T CB 1.958 70.705 68.868 -0.203 0.000 0.997 282 T HN 0.481 nan 8.240 nan 0.000 0.443 283 Q N 2.382 122.053 119.800 -0.215 0.000 2.282 283 Q HA 0.640 4.972 4.340 -0.012 0.000 0.260 283 Q C -1.611 174.206 176.000 -0.305 0.000 0.964 283 Q CA -0.660 55.104 55.803 -0.065 0.000 0.880 283 Q CB 0.777 29.609 28.738 0.156 0.000 1.286 283 Q HN 0.555 nan 8.270 nan 0.000 0.445 284 F N 1.941 122.009 119.950 0.197 0.000 2.507 284 F HA 0.433 4.953 4.527 -0.012 0.000 0.325 284 F C -0.235 175.615 175.800 0.083 0.000 1.116 284 F CA -0.676 57.372 58.000 0.080 0.000 0.930 284 F CB 1.914 41.006 39.000 0.152 0.000 1.146 284 F HN 0.423 nan 8.300 nan 0.000 0.447 285 E N 2.822 123.056 120.200 0.056 0.000 2.248 285 E HA 0.306 4.648 4.350 -0.012 0.000 0.267 285 E C -1.440 174.961 176.600 -0.332 0.000 0.877 285 E CA -0.831 55.577 56.400 0.013 0.000 0.759 285 E CB 2.616 32.369 29.700 0.089 0.000 1.182 285 E HN 0.504 nan 8.360 nan 0.000 0.418 286 W N 1.494 122.596 121.300 -0.331 0.000 2.706 286 W HA 0.354 5.013 4.660 -0.002 0.000 0.346 286 W C -0.848 175.421 176.519 -0.417 0.000 1.071 286 W CA -0.675 56.500 57.345 -0.284 0.000 1.206 286 W CB 1.646 31.079 29.460 -0.044 0.000 1.413 286 W HN 0.608 nan 8.180 nan 0.000 0.542 287 Y N 1.060 121.686 120.300 0.544 0.000 2.662 287 Y HA 0.253 4.797 4.550 -0.011 0.000 0.358 287 Y C 0.179 176.351 175.900 0.453 0.000 1.041 287 Y CA -0.723 57.673 58.100 0.494 0.000 1.184 287 Y CB 0.123 38.745 38.460 0.270 0.000 1.114 287 Y HN -0.150 nan 8.280 nan 0.000 0.650 288 V N 3.835 124.025 119.914 0.461 0.000 2.470 288 V HA 0.183 4.296 4.120 -0.012 0.000 0.276 288 V C -2.151 174.029 176.094 0.143 0.000 1.040 288 V CA -1.984 60.449 62.300 0.222 0.000 1.008 288 V CB 0.683 32.579 31.823 0.122 0.000 0.990 288 V HN 0.343 nan 8.190 nan 0.000 0.477 289 P HA 0.242 nan 4.420 nan 0.000 0.267 289 P C 0.496 177.773 177.300 -0.038 0.000 1.205 289 P CA 0.231 63.310 63.100 -0.035 0.000 0.765 289 P CB 0.822 32.312 31.700 -0.349 0.000 0.828 290 I N 1.376 121.993 120.570 0.077 0.000 2.900 290 I HA 0.082 4.244 4.170 -0.012 0.000 0.251 290 I C 0.608 176.749 176.117 0.040 0.000 1.102 290 I CA 0.916 62.235 61.300 0.032 0.000 1.457 290 I CB 0.079 38.116 38.000 0.060 0.000 1.285 290 I HN 0.412 nan 8.210 nan 0.000 0.459 291 D N -1.116 119.358 120.400 0.124 0.000 2.759 291 D HA 0.038 4.670 4.640 -0.012 0.000 0.321 291 D C 0.381 176.782 176.300 0.168 0.000 1.267 291 D CA -0.503 53.571 54.000 0.123 0.000 0.933 291 D CB 0.141 41.023 40.800 0.137 0.000 1.431 291 D HN -0.044 nan 8.370 nan 0.000 0.504 292 E N -0.259 120.024 120.200 0.138 0.000 2.265 292 E HA -0.054 4.289 4.350 -0.012 0.000 0.196 292 E C 1.459 178.121 176.600 0.104 0.000 0.996 292 E CA 1.463 57.940 56.400 0.128 0.000 0.832 292 E CB -0.548 29.206 29.700 0.090 0.000 0.756 292 E HN 0.615 nan 8.360 nan 0.000 0.491 293 G N -0.077 108.771 108.800 0.081 0.000 3.159 293 G HA2 0.111 4.064 3.960 -0.012 0.000 0.232 293 G HA3 0.111 4.064 3.960 -0.012 0.000 0.232 293 G C -0.240 174.429 174.900 -0.385 0.000 1.116 293 G CA -0.289 44.722 45.100 -0.148 0.000 0.767 293 G HN 0.221 nan 8.290 nan 0.000 0.547 294 H N -0.608 118.543 119.070 0.136 0.000 2.961 294 H HA 0.591 5.143 4.556 -0.008 0.000 0.371 294 H C -0.681 174.786 175.328 0.232 0.000 1.190 294 H CA -0.956 55.173 56.048 0.135 0.000 1.138 294 H CB 1.560 31.359 29.762 0.062 0.000 1.816 294 H HN 0.281 nan 8.280 nan 0.000 0.551 295 H N 0.758 119.989 119.070 0.269 0.000 2.980 295 H HA 0.324 4.873 4.556 -0.012 0.000 0.367 295 H C -1.378 174.094 175.328 0.240 0.000 1.206 295 H CA -1.059 55.143 56.048 0.257 0.000 1.126 295 H CB 1.682 31.651 29.762 0.345 0.000 1.838 295 H HN 0.434 nan 8.280 nan 0.000 0.552 296 L N 3.288 124.687 121.223 0.294 0.000 2.261 296 L HA 0.178 4.511 4.340 -0.012 0.000 0.289 296 L C -1.179 175.923 176.870 0.386 0.000 1.059 296 L CA -0.438 54.517 54.840 0.191 0.000 0.816 296 L CB -0.314 41.772 42.059 0.044 0.000 1.191 296 L HN 0.660 nan 8.230 nan 0.000 0.431 297 Y N 6.638 127.067 120.300 0.214 0.000 2.556 297 Y HA 0.269 4.812 4.550 -0.011 0.000 0.352 297 Y C -0.774 175.266 175.900 0.234 0.000 1.006 297 Y CA -0.828 57.447 58.100 0.291 0.000 1.277 297 Y CB 0.526 39.153 38.460 0.278 0.000 1.136 297 Y HN 0.491 nan 8.280 nan 0.000 0.523 298 L N 7.439 128.757 121.223 0.159 0.000 2.264 298 L HA 0.398 4.730 4.340 -0.012 0.000 0.289 298 L C -0.921 175.944 176.870 -0.008 0.000 1.044 298 L CA -0.391 54.492 54.840 0.070 0.000 0.807 298 L CB 1.058 43.183 42.059 0.111 0.000 1.192 298 L HN 0.659 nan 8.230 nan 0.000 0.425 299 Q N 5.420 125.178 119.800 -0.070 0.000 2.348 299 Q HA 0.500 4.833 4.340 -0.012 0.000 0.265 299 Q C -0.968 175.179 176.000 0.244 0.000 0.998 299 Q CA -0.566 55.254 55.803 0.029 0.000 0.831 299 Q CB 2.381 31.064 28.738 -0.091 0.000 1.251 299 Q HN 0.489 nan 8.270 nan 0.000 0.456 300 M N 2.987 122.818 119.600 0.384 0.000 2.456 300 M HA 0.536 5.008 4.480 -0.012 0.000 0.324 300 M C -0.866 175.755 176.300 0.534 0.000 1.124 300 M CA -0.571 55.008 55.300 0.464 0.000 0.959 300 M CB 1.354 34.312 32.600 0.597 0.000 1.692 300 M HN 0.528 nan 8.290 nan 0.000 0.444 301 L N 1.429 122.951 121.223 0.499 0.000 2.356 301 L HA 0.871 5.203 4.340 -0.012 0.000 0.277 301 L C 0.261 177.455 176.870 0.540 0.000 0.996 301 L CA -0.643 54.507 54.840 0.517 0.000 0.822 301 L CB 2.230 44.661 42.059 0.620 0.000 1.256 301 L HN 0.865 nan 8.230 nan 0.000 0.413 302 G N 2.227 111.283 108.800 0.427 0.000 2.481 302 G HA2 0.737 4.690 3.960 -0.012 0.000 0.315 302 G HA3 0.737 4.690 3.960 -0.012 0.000 0.315 302 G C -1.618 173.220 174.900 -0.104 0.000 1.231 302 G CA -0.545 44.708 45.100 0.255 0.000 0.968 302 G HN 0.537 nan 8.290 nan 0.000 0.482 303 R N 1.074 121.353 120.500 -0.369 0.000 2.564 303 R HA 0.341 4.674 4.340 -0.012 0.000 0.284 303 R C -0.539 175.595 176.300 -0.277 0.000 1.031 303 R CA -0.818 54.981 56.100 -0.502 0.000 0.904 303 R CB 1.685 31.332 30.300 -1.090 0.000 1.199 303 R HN 0.580 nan 8.270 nan 0.000 0.443 304 R N 2.220 122.619 120.500 -0.170 0.000 2.449 304 R HA 0.250 4.582 4.340 -0.012 0.000 0.296 304 R C -0.553 175.690 176.300 -0.095 0.000 1.047 304 R CA -0.041 55.996 56.100 -0.104 0.000 1.018 304 R CB 1.026 31.285 30.300 -0.069 0.000 0.962 304 R HN 0.228 nan 8.270 nan 0.000 0.428 305 V N 1.373 121.249 119.914 -0.064 0.000 2.823 305 V HA 0.425 4.538 4.120 -0.012 0.000 0.312 305 V C 0.739 176.821 176.094 -0.020 0.000 1.072 305 V CA -0.453 61.829 62.300 -0.031 0.000 0.937 305 V CB 2.110 33.934 31.823 0.001 0.000 1.013 305 V HN 1.010 nan 8.190 nan 0.000 0.430 306 G N 1.515 110.310 108.800 -0.008 0.000 3.228 306 G HA2 0.430 4.383 3.960 -0.012 0.000 0.245 306 G HA3 0.430 4.383 3.960 -0.012 0.000 0.245 306 G C 0.201 175.101 174.900 0.000 0.000 1.051 306 G CA 0.707 45.803 45.100 -0.007 0.000 0.809 306 G HN 0.892 nan 8.290 nan 0.000 0.531 307 S N -1.014 114.692 115.700 0.010 0.000 2.570 307 S HA 0.399 4.862 4.470 -0.012 0.000 0.270 307 S C 0.187 174.803 174.600 0.026 0.000 1.149 307 S CA -0.426 57.782 58.200 0.015 0.000 0.837 307 S CB 2.140 65.350 63.200 0.016 0.000 1.124 307 S HN -0.099 nan 8.310 nan 0.000 0.465 308 E N 0.881 121.095 120.200 0.024 0.000 2.333 308 E HA -0.110 4.233 4.350 -0.012 0.000 0.198 308 E C 1.456 178.083 176.600 0.044 0.000 1.007 308 E CA 1.713 58.133 56.400 0.032 0.000 0.845 308 E CB -0.074 29.639 29.700 0.022 0.000 0.766 308 E HN 0.768 nan 8.360 nan 0.000 0.507 309 E N 0.249 120.473 120.200 0.039 0.000 2.076 309 E HA -0.168 4.175 4.350 -0.012 0.000 0.190 309 E C 1.523 178.161 176.600 0.064 0.000 0.979 309 E CA 1.197 57.623 56.400 0.044 0.000 0.807 309 E CB -0.042 29.678 29.700 0.033 0.000 0.761 309 E HN 0.524 nan 8.360 nan 0.000 0.454 310 E N -0.170 120.070 120.200 0.067 0.000 2.435 310 E HA 0.013 4.356 4.350 -0.012 0.000 0.195 310 E C 1.753 178.441 176.600 0.146 0.000 1.029 310 E CA 0.557 57.013 56.400 0.092 0.000 0.865 310 E CB 0.236 29.974 29.700 0.064 0.000 0.833 310 E HN 0.236 nan 8.360 nan 0.000 0.510 311 A N 2.346 125.246 122.820 0.133 0.000 1.898 311 A HA -0.076 4.237 4.320 -0.012 0.000 0.214 311 A C 2.279 179.987 177.584 0.205 0.000 1.183 311 A CA 1.120 53.270 52.037 0.189 0.000 0.622 311 A CB -0.414 18.659 19.000 0.122 0.000 0.824 311 A HN 0.188 nan 8.150 nan 0.000 0.444 312 R N -0.381 120.195 120.500 0.128 0.000 2.115 312 R HA -0.081 4.252 4.340 -0.012 0.000 0.230 312 R C 2.294 178.652 176.300 0.096 0.000 1.111 312 R CA 1.726 57.880 56.100 0.090 0.000 0.976 312 R CB -0.293 30.041 30.300 0.057 0.000 0.870 312 R HN 0.453 nan 8.270 nan 0.000 0.445 313 S N -0.202 115.576 115.700 0.130 0.000 2.355 313 S HA -0.150 4.313 4.470 -0.012 0.000 0.222 313 S C 1.623 176.358 174.600 0.225 0.000 1.031 313 S CA 1.032 59.317 58.200 0.142 0.000 0.993 313 S CB -0.437 62.845 63.200 0.137 0.000 0.859 313 S HN 0.494 nan 8.310 nan 0.000 0.453 314 F N 3.020 123.046 119.950 0.128 0.000 2.134 314 F HA 0.019 4.540 4.527 -0.010 0.000 0.299 314 F C 2.416 178.334 175.800 0.197 0.000 1.097 314 F CA 1.971 60.089 58.000 0.197 0.000 1.264 314 F CB -0.898 38.223 39.000 0.201 0.000 1.001 314 F HN 0.224 nan 8.300 nan 0.000 0.479 315 E N 0.877 121.031 120.200 -0.076 0.000 2.097 315 E HA -0.231 4.112 4.350 -0.012 0.000 0.196 315 E C 2.201 178.663 176.600 -0.229 0.000 1.000 315 E CA 1.446 57.588 56.400 -0.431 0.000 0.804 315 E CB -0.504 29.045 29.700 -0.252 0.000 0.740 315 E HN 0.464 nan 8.360 nan 0.000 0.454 316 A N 0.887 123.666 122.820 -0.068 0.000 1.897 316 A HA -0.147 4.166 4.320 -0.012 0.000 0.215 316 A C 2.154 179.722 177.584 -0.026 0.000 1.181 316 A CA 1.522 53.535 52.037 -0.040 0.000 0.620 316 A CB -0.516 18.477 19.000 -0.011 0.000 0.821 316 A HN 0.372 nan 8.150 nan 0.000 0.443 317 E N -1.291 118.934 120.200 0.043 0.000 2.153 317 E HA -0.195 4.148 4.350 -0.012 0.000 0.194 317 E C 1.690 178.316 176.600 0.044 0.000 0.988 317 E CA 1.167 57.591 56.400 0.040 0.000 0.811 317 E CB -0.226 29.629 29.700 0.258 0.000 0.746 317 E HN 0.601 nan 8.360 nan 0.000 0.466 318 F N 1.446 121.369 119.950 -0.046 0.000 2.051 318 F HA -0.156 4.362 4.527 -0.015 0.000 0.296 318 F C 2.331 178.096 175.800 -0.059 0.000 1.122 318 F CA 1.747 59.733 58.000 -0.024 0.000 1.201 318 F CB -0.131 38.612 39.000 -0.427 0.000 0.978 318 F HN -0.140 nan 8.300 nan 0.000 0.472 319 R N 0.217 120.678 120.500 -0.065 0.000 2.073 319 R HA -0.141 4.192 4.340 -0.012 0.000 0.234 319 R C 2.102 178.295 176.300 -0.177 0.000 1.134 319 R CA 1.989 58.007 56.100 -0.137 0.000 0.952 319 R CB -0.506 29.767 30.300 -0.045 0.000 0.850 319 R HN 0.455 nan 8.270 nan 0.000 0.433 320 E N -0.339 119.769 120.200 -0.154 0.000 2.299 320 E HA -0.099 4.243 4.350 -0.012 0.000 0.193 320 E C 1.621 178.083 176.600 -0.230 0.000 0.998 320 E CA 0.698 57.001 56.400 -0.162 0.000 0.851 320 E CB 0.298 29.921 29.700 -0.128 0.000 0.795 320 E HN 0.219 nan 8.360 nan 0.000 0.492 321 K N -0.309 119.890 120.400 -0.335 0.000 2.509 321 K HA 0.035 4.348 4.320 -0.012 0.000 0.205 321 K C 1.362 177.693 176.600 -0.448 0.000 1.336 321 K CA -0.124 55.867 56.287 -0.492 0.000 0.912 321 K CB -0.127 31.883 32.500 -0.817 0.000 1.568 321 K HN 0.008 nan 8.250 nan 0.000 0.475 322 W N 1.496 122.707 121.300 -0.147 0.000 2.358 322 W HA -0.135 4.516 4.660 -0.014 0.000 0.303 322 W C 1.929 178.303 176.519 -0.242 0.000 1.208 322 W CA 0.269 57.519 57.345 -0.158 0.000 1.274 322 W CB -0.314 29.100 29.460 -0.077 0.000 1.138 322 W HN -0.101 nan 8.180 nan 0.000 0.515 323 V N 0.802 120.565 119.914 -0.252 0.000 2.252 323 V HA -0.313 3.800 4.120 -0.012 0.000 0.249 323 V C 2.278 178.323 176.094 -0.082 0.000 1.056 323 V CA 2.057 64.190 62.300 -0.279 0.000 1.022 323 V CB -0.673 30.906 31.823 -0.405 0.000 0.641 323 V HN 0.135 nan 8.190 nan 0.000 0.445 324 E N -0.731 119.421 120.200 -0.081 0.000 2.122 324 E HA -0.014 4.329 4.350 -0.012 0.000 0.190 324 E C 2.131 178.744 176.600 0.022 0.000 0.977 324 E CA 0.566 56.950 56.400 -0.027 0.000 0.820 324 E CB -0.189 29.479 29.700 -0.053 0.000 0.770 324 E HN 0.469 nan 8.360 nan 0.000 0.462 325 L N -0.104 121.129 121.223 0.016 0.000 2.072 325 L HA -0.084 4.249 4.340 -0.012 0.000 0.205 325 L C 1.927 178.897 176.870 0.167 0.000 1.079 325 L CA 1.438 56.316 54.840 0.063 0.000 0.752 325 L CB -0.092 41.968 42.059 0.002 0.000 0.906 325 L HN 0.065 nan 8.230 nan 0.000 0.436 326 A N -0.976 121.978 122.820 0.224 0.000 2.042 326 A HA 0.102 4.415 4.320 -0.012 0.000 0.207 326 A C 1.912 179.682 177.584 0.310 0.000 1.598 326 A CA -0.152 52.047 52.037 0.270 0.000 0.818 326 A CB -0.496 18.629 19.000 0.209 0.000 1.169 326 A HN 0.216 nan 8.150 nan 0.000 0.548 327 L N 0.469 121.834 121.223 0.236 0.000 2.081 327 L HA -0.242 4.091 4.340 -0.012 0.000 0.212 327 L C 1.942 178.947 176.870 0.224 0.000 1.080 327 L CA 1.592 56.566 54.840 0.223 0.000 0.754 327 L CB -0.621 41.511 42.059 0.123 0.000 0.893 327 L HN 0.450 nan 8.230 nan 0.000 0.433 328 N N -0.468 118.337 118.700 0.175 0.000 2.591 328 N HA 0.007 4.739 4.740 -0.012 0.000 0.200 328 N C 1.867 177.485 175.510 0.180 0.000 1.040 328 N CA 1.136 54.282 53.050 0.159 0.000 0.911 328 N CB -0.587 37.955 38.487 0.093 0.000 1.259 328 N HN 0.170 nan 8.380 nan 0.000 0.438 329 G N 0.023 108.926 108.800 0.172 0.000 2.450 329 G HA2 -0.230 3.723 3.960 -0.012 0.000 0.220 329 G HA3 -0.230 3.723 3.960 -0.012 0.000 0.220 329 G C 1.239 176.295 174.900 0.261 0.000 1.130 329 G CA 0.541 45.748 45.100 0.177 0.000 0.760 329 G HN 0.271 nan 8.290 nan 0.000 0.557 330 F N 0.847 120.895 119.950 0.164 0.000 2.315 330 F HA 0.247 4.766 4.527 -0.013 0.000 0.284 330 F C 2.291 178.256 175.800 0.276 0.000 1.049 330 F CA 0.746 58.857 58.000 0.185 0.000 1.323 330 F CB -0.095 39.012 39.000 0.177 0.000 1.113 330 F HN 0.104 nan 8.300 nan 0.000 0.544 331 N N 0.224 119.176 118.700 0.419 0.000 2.459 331 N HA -0.140 4.593 4.740 -0.012 0.000 0.181 331 N C 0.950 176.637 175.510 0.295 0.000 1.046 331 N CA 0.849 54.138 53.050 0.399 0.000 0.904 331 N CB -0.116 38.700 38.487 0.548 0.000 0.964 331 N HN 0.178 nan 8.380 nan 0.000 0.444 332 D N 1.045 121.583 120.400 0.230 0.000 2.190 332 D HA -0.151 4.482 4.640 -0.012 0.000 0.200 332 D C 1.094 177.451 176.300 0.095 0.000 0.992 332 D CA 1.040 55.137 54.000 0.161 0.000 0.854 332 D CB -0.204 40.670 40.800 0.123 0.000 0.936 332 D HN 0.231 nan 8.370 nan 0.000 0.462 333 D N 0.337 120.772 120.400 0.059 0.000 2.310 333 D HA -0.094 4.539 4.640 -0.012 0.000 0.212 333 D C 1.292 177.550 176.300 -0.071 0.000 0.965 333 D CA 0.524 54.501 54.000 -0.039 0.000 0.879 333 D CB -0.038 40.681 40.800 -0.135 0.000 0.921 333 D HN 0.246 nan 8.370 nan 0.000 0.510 334 D N 0.285 120.688 120.400 0.005 0.000 2.224 334 D HA -0.073 4.560 4.640 -0.012 0.000 0.205 334 D C 2.165 178.442 176.300 -0.037 0.000 0.965 334 D CA 0.127 54.116 54.000 -0.019 0.000 0.852 334 D CB 0.254 41.095 40.800 0.069 0.000 0.947 334 D HN 0.185 nan 8.370 nan 0.000 0.494 335 I N 1.301 121.873 120.570 0.002 0.000 2.208 335 I HA -0.217 3.945 4.170 -0.012 0.000 0.245 335 I C 2.552 178.661 176.117 -0.012 0.000 1.097 335 I CA 0.679 61.981 61.300 0.003 0.000 1.363 335 I CB -1.177 36.850 38.000 0.044 0.000 1.051 335 I HN 0.109 nan 8.210 nan 0.000 0.413 336 L N 0.829 122.040 121.223 -0.019 0.000 2.042 336 L HA -0.230 4.102 4.340 -0.012 0.000 0.210 336 L C 2.703 179.549 176.870 -0.041 0.000 1.076 336 L CA 1.824 56.648 54.840 -0.027 0.000 0.749 336 L CB -0.326 41.714 42.059 -0.033 0.000 0.893 336 L HN 0.231 nan 8.230 nan 0.000 0.432 337 A N 0.156 122.940 122.820 -0.060 0.000 1.883 337 A HA -0.255 4.058 4.320 -0.012 0.000 0.217 337 A C 2.241 179.783 177.584 -0.071 0.000 1.186 337 A CA 1.786 53.777 52.037 -0.076 0.000 0.624 337 A CB -0.517 18.416 19.000 -0.112 0.000 0.822 337 A HN 0.461 nan 8.150 nan 0.000 0.444 338 R N -0.820 119.640 120.500 -0.067 0.000 2.073 338 R HA -0.078 4.254 4.340 -0.012 0.000 0.234 338 R C 2.458 178.747 176.300 -0.018 0.000 1.134 338 R CA 1.562 57.632 56.100 -0.050 0.000 0.952 338 R CB -0.315 29.982 30.300 -0.006 0.000 0.850 338 R HN 0.489 nan 8.270 nan 0.000 0.433 339 R N -0.182 120.312 120.500 -0.011 0.000 2.092 339 R HA -0.040 4.293 4.340 -0.012 0.000 0.231 339 R C 2.439 178.732 176.300 -0.012 0.000 1.119 339 R CA 1.349 57.445 56.100 -0.007 0.000 0.970 339 R CB -0.238 30.058 30.300 -0.006 0.000 0.864 339 R HN 0.076 nan 8.270 nan 0.000 0.440 340 S N 0.101 115.788 115.700 -0.022 0.000 2.414 340 S HA 0.029 4.492 4.470 -0.012 0.000 0.227 340 S C 1.836 176.426 174.600 -0.016 0.000 1.022 340 S CA 0.760 58.942 58.200 -0.029 0.000 0.958 340 S CB 0.119 63.291 63.200 -0.047 0.000 0.797 340 S HN 0.192 nan 8.310 nan 0.000 0.493 341 M N 0.616 120.221 119.600 0.008 0.000 2.288 341 M HA -0.019 4.454 4.480 -0.012 0.000 0.266 341 M C 2.040 178.437 176.300 0.162 0.000 1.072 341 M CA 1.122 56.484 55.300 0.103 0.000 1.132 341 M CB -0.390 32.272 32.600 0.103 0.000 1.386 341 M HN 0.253 nan 8.290 nan 0.000 0.432 342 E N 1.614 121.852 120.200 0.064 0.000 2.095 342 E HA -0.221 4.122 4.350 -0.012 0.000 0.212 342 E C -0.842 175.783 176.600 0.042 0.000 1.044 342 E CA 2.543 58.967 56.400 0.041 0.000 0.857 342 E CB -1.423 28.279 29.700 0.003 0.000 0.764 342 E HN 0.279 nan 8.360 nan 0.000 0.462 343 P HA -0.139 nan 4.420 nan 0.000 0.218 343 P C 1.456 178.761 177.300 0.009 0.000 1.149 343 P CA 1.131 64.239 63.100 0.012 0.000 0.817 343 P CB -0.273 31.432 31.700 0.008 0.000 0.785 344 F N -0.120 119.718 119.950 -0.187 0.000 2.216 344 F HA -0.137 4.382 4.527 -0.013 0.000 0.300 344 F C 1.812 177.264 175.800 -0.580 0.000 1.085 344 F CA 1.358 59.135 58.000 -0.371 0.000 1.326 344 F CB -0.662 38.066 39.000 -0.453 0.000 1.027 344 F HN -0.199 nan 8.300 nan 0.000 0.497 345 Y N -1.078 119.039 120.300 -0.306 0.000 2.481 345 Y HA 0.348 4.891 4.550 -0.012 0.000 0.258 345 Y C 2.276 177.988 175.900 -0.313 0.000 1.103 345 Y CA 0.414 58.167 58.100 -0.579 0.000 1.287 345 Y CB -0.852 37.155 38.460 -0.756 0.000 1.108 345 Y HN 0.046 nan 8.280 nan 0.000 0.529 346 A N 0.691 123.480 122.820 -0.052 0.000 1.978 346 A HA -0.231 4.081 4.320 -0.012 0.000 0.220 346 A C 1.360 178.941 177.584 -0.004 0.000 1.170 346 A CA 2.221 54.254 52.037 -0.008 0.000 0.636 346 A CB -0.671 18.322 19.000 -0.011 0.000 0.810 346 A HN 0.509 nan 8.150 nan 0.000 0.448 347 D N -2.441 117.925 120.400 -0.057 0.000 2.388 347 D HA 0.162 4.794 4.640 -0.012 0.000 0.221 347 D C -0.112 176.173 176.300 -0.025 0.000 1.133 347 D CA 0.433 54.412 54.000 -0.036 0.000 0.831 347 D CB -0.141 40.625 40.800 -0.056 0.000 0.962 347 D HN 0.363 nan 8.370 nan 0.000 0.502 348 D N -0.287 120.116 120.400 0.004 0.000 2.837 348 D HA -0.209 4.424 4.640 -0.012 0.000 0.195 348 D C 1.436 177.721 176.300 -0.024 0.000 1.033 348 D CA 0.596 54.692 54.000 0.160 0.000 1.021 348 D CB -0.686 40.245 40.800 0.219 0.000 1.101 348 D HN 0.267 nan 8.370 nan 0.000 0.431 349 R N 0.620 120.969 120.500 -0.251 0.000 2.075 349 R HA 0.008 4.341 4.340 -0.012 0.000 0.232 349 R C 2.536 178.427 176.300 -0.682 0.000 1.126 349 R CA 1.629 57.516 56.100 -0.354 0.000 0.963 349 R CB -1.028 29.062 30.300 -0.350 0.000 0.858 349 R HN 0.422 nan 8.270 nan 0.000 0.435 350 G N -0.039 107.974 108.800 -1.312 0.000 2.469 350 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.219 350 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.219 350 G C 1.186 175.576 174.900 -0.849 0.000 1.150 350 G CA 0.772 44.587 45.100 -2.141 0.000 0.763 350 G HN 0.423 nan 8.290 nan 0.000 0.561 351 W N 0.517 121.762 121.300 -0.092 0.000 2.364 351 W HA 0.017 4.669 4.660 -0.014 0.000 0.281 351 W C 2.665 179.299 176.519 0.191 0.000 1.219 351 W CA 0.498 57.999 57.345 0.260 0.000 1.220 351 W CB 0.042 29.681 29.460 0.297 0.000 1.127 351 W HN 0.058 nan 8.180 nan 0.000 0.556 352 R N -0.046 120.563 120.500 0.182 0.000 2.175 352 R HA 0.080 4.413 4.340 -0.012 0.000 0.202 352 R C 1.515 177.853 176.300 0.063 0.000 1.018 352 R CA 0.763 56.933 56.100 0.118 0.000 1.029 352 R CB -0.641 29.687 30.300 0.048 0.000 0.959 352 R HN 0.336 nan 8.270 nan 0.000 0.480 353 E N 1.610 121.783 120.200 -0.046 0.000 2.385 353 E HA -0.035 4.308 4.350 -0.012 0.000 0.194 353 E C -0.002 176.721 176.600 0.205 0.000 1.013 353 E CA -0.092 56.332 56.400 0.041 0.000 0.866 353 E CB 0.218 29.915 29.700 -0.006 0.000 0.832 353 E HN 0.459 nan 8.360 nan 0.000 0.500 354 E N 1.011 121.353 120.200 0.236 0.000 2.436 354 E HA 0.039 4.382 4.350 -0.012 0.000 0.262 354 E C -0.431 176.290 176.600 0.202 0.000 1.063 354 E CA 0.085 56.678 56.400 0.321 0.000 0.944 354 E CB 0.932 30.859 29.700 0.379 0.000 0.950 354 E HN -0.215 nan 8.360 nan 0.000 0.444 355 V N 4.667 124.658 119.914 0.129 0.000 2.305 355 V HA 0.185 4.298 4.120 -0.012 0.000 0.275 355 V C 0.106 176.252 176.094 0.087 0.000 1.020 355 V CA -0.554 61.801 62.300 0.091 0.000 0.811 355 V CB 0.274 32.114 31.823 0.028 0.000 1.031 355 V HN 0.567 nan 8.190 nan 0.000 0.439 356 L N 5.012 126.331 121.223 0.159 0.000 2.453 356 L HA 0.571 4.904 4.340 -0.012 0.000 0.261 356 L C 0.144 177.189 176.870 0.291 0.000 1.179 356 L CA -0.172 54.797 54.840 0.214 0.000 0.813 356 L CB 0.672 42.867 42.059 0.228 0.000 1.110 356 L HN 0.630 nan 8.230 nan 0.000 0.466 357 F N -0.980 118.992 119.950 0.037 0.000 2.782 357 F HA 0.510 5.029 4.527 -0.013 0.000 0.366 357 F C 1.023 176.835 175.800 0.021 0.000 1.171 357 F CA -1.705 56.310 58.000 0.026 0.000 1.064 357 F CB 0.125 39.131 39.000 0.011 0.000 1.449 357 F HN 0.340 nan 8.300 nan 0.000 0.520 358 E N 0.705 120.796 120.200 -0.182 0.000 2.108 358 E HA -0.179 4.163 4.350 -0.012 0.000 0.203 358 E C 1.985 178.386 176.600 -0.332 0.000 1.022 358 E CA 3.072 59.316 56.400 -0.260 0.000 0.823 358 E CB -0.558 29.001 29.700 -0.235 0.000 0.744 358 E HN 0.635 nan 8.360 nan 0.000 0.456 359 S N 0.311 115.643 115.700 -0.613 0.000 2.603 359 S HA -0.065 4.398 4.470 -0.012 0.000 0.229 359 S C 0.835 175.312 174.600 -0.205 0.000 0.972 359 S CA 0.650 58.619 58.200 -0.385 0.000 0.935 359 S CB 0.053 63.010 63.200 -0.406 0.000 0.769 359 S HN 0.104 nan 8.310 nan 0.000 0.536 360 D N 1.408 121.745 120.400 -0.104 0.000 2.340 360 D HA 0.088 4.721 4.640 -0.012 0.000 0.220 360 D C 1.802 178.086 176.300 -0.025 0.000 1.039 360 D CA 0.124 54.124 54.000 0.001 0.000 0.866 360 D CB -0.050 40.829 40.800 0.133 0.000 0.913 360 D HN 0.300 nan 8.370 nan 0.000 0.523 361 R N 1.843 122.311 120.500 -0.052 0.000 2.105 361 R HA -0.102 4.231 4.340 -0.012 0.000 0.239 361 R C 1.885 178.168 176.300 -0.027 0.000 1.135 361 R CA 1.699 57.782 56.100 -0.027 0.000 0.967 361 R CB -0.698 29.577 30.300 -0.041 0.000 0.861 361 R HN 0.053 nan 8.270 nan 0.000 0.442 362 A N 0.394 123.160 122.820 -0.090 0.000 1.877 362 A HA -0.147 4.165 4.320 -0.012 0.000 0.216 362 A C 2.185 179.830 177.584 0.103 0.000 1.186 362 A CA 1.671 53.661 52.037 -0.078 0.000 0.620 362 A CB -0.734 17.990 19.000 -0.461 0.000 0.822 362 A HN 0.385 nan 8.150 nan 0.000 0.443 363 I N -0.012 120.564 120.570 0.010 0.000 2.361 363 I HA -0.189 3.974 4.170 -0.012 0.000 0.251 363 I C 2.108 178.227 176.117 0.004 0.000 1.133 363 I CA 1.031 62.413 61.300 0.135 0.000 1.413 363 I CB -0.201 37.818 38.000 0.031 0.000 1.073 363 I HN 0.384 nan 8.210 nan 0.000 0.424 364 I N 0.108 120.627 120.570 -0.086 0.000 2.226 364 I HA -0.239 3.923 4.170 -0.012 0.000 0.245 364 I C 2.258 178.295 176.117 -0.134 0.000 1.100 364 I CA 1.020 62.193 61.300 -0.212 0.000 1.374 364 I CB -0.519 37.469 38.000 -0.019 0.000 1.057 364 I HN 0.194 nan 8.210 nan 0.000 0.413 365 E N 0.311 120.515 120.200 0.006 0.000 2.110 365 E HA -0.247 4.096 4.350 -0.012 0.000 0.193 365 E C 1.734 178.332 176.600 -0.003 0.000 0.988 365 E CA 1.155 57.574 56.400 0.031 0.000 0.804 365 E CB -0.432 29.317 29.700 0.082 0.000 0.745 365 E HN 0.680 nan 8.360 nan 0.000 0.458 366 W N 2.306 123.522 121.300 -0.139 0.000 2.379 366 W HA -0.179 4.474 4.660 -0.013 0.000 0.307 366 W C 1.653 177.949 176.519 -0.372 0.000 1.200 366 W CA 1.107 58.302 57.345 -0.250 0.000 1.297 366 W CB -0.166 29.154 29.460 -0.233 0.000 1.140 366 W HN -0.016 nan 8.180 nan 0.000 0.507 367 R N 0.375 120.322 120.500 -0.922 0.000 2.096 367 R HA -0.127 4.206 4.340 -0.012 0.000 0.235 367 R C 2.368 178.246 176.300 -0.702 0.000 1.127 367 R CA 1.579 56.886 56.100 -1.322 0.000 0.968 367 R CB -0.608 28.847 30.300 -1.409 0.000 0.861 367 R HN 0.278 nan 8.270 nan 0.000 0.440 368 R N 0.780 121.070 120.500 -0.350 0.000 2.066 368 R HA -0.061 4.272 4.340 -0.012 0.000 0.232 368 R C 2.501 178.710 176.300 -0.152 0.000 1.131 368 R CA 1.057 57.112 56.100 -0.076 0.000 0.955 368 R CB -0.481 29.847 30.300 0.046 0.000 0.851 368 R HN 0.184 nan 8.270 nan 0.000 0.432 369 L N 0.588 121.704 121.223 -0.178 0.000 2.046 369 L HA -0.113 4.220 4.340 -0.012 0.000 0.208 369 L C 2.402 179.160 176.870 -0.187 0.000 1.077 369 L CA 1.570 56.376 54.840 -0.057 0.000 0.747 369 L CB -0.326 41.710 42.059 -0.038 0.000 0.896 369 L HN 0.187 nan 8.230 nan 0.000 0.432 370 A N -0.935 121.532 122.820 -0.588 0.000 1.902 370 A HA -0.188 4.125 4.320 -0.012 0.000 0.217 370 A C 2.367 179.687 177.584 -0.440 0.000 1.181 370 A CA 1.981 53.601 52.037 -0.696 0.000 0.623 370 A CB -0.823 17.406 19.000 -1.285 0.000 0.818 370 A HN 0.532 nan 8.150 nan 0.000 0.443 371 S N -0.805 114.715 115.700 -0.301 0.000 2.356 371 S HA -0.214 4.249 4.470 -0.012 0.000 0.223 371 S C 2.159 176.640 174.600 -0.197 0.000 1.032 371 S CA 1.548 59.667 58.200 -0.135 0.000 1.005 371 S CB -0.286 62.885 63.200 -0.048 0.000 0.867 371 S HN 0.731 nan 8.310 nan 0.000 0.449 372 Q N -0.663 118.976 119.800 -0.267 0.000 2.083 372 Q HA -0.057 4.276 4.340 -0.012 0.000 0.198 372 Q C 0.956 176.606 176.000 -0.583 0.000 0.969 372 Q CA 1.227 56.762 55.803 -0.447 0.000 0.838 372 Q CB -0.016 28.350 28.738 -0.621 0.000 0.900 372 Q HN 0.647 nan 8.270 nan 0.000 0.436 373 Y N 0.563 120.765 120.300 -0.164 0.000 2.458 373 Y HA 0.116 4.658 4.550 -0.013 0.000 0.256 373 Y C 0.112 175.917 175.900 -0.157 0.000 1.159 373 Y CA -0.415 57.605 58.100 -0.132 0.000 1.261 373 Y CB -0.081 38.323 38.460 -0.093 0.000 1.119 373 Y HN 0.270 nan 8.280 nan 0.000 0.524 374 N N 0.580 119.140 118.700 -0.234 0.000 2.416 374 N HA -0.002 4.731 4.740 -0.012 0.000 0.246 374 N C 0.275 175.771 175.510 -0.024 0.000 1.260 374 N CA -0.224 52.633 53.050 -0.321 0.000 0.897 374 N CB 0.542 38.270 38.487 -1.265 0.000 1.110 374 N HN 0.100 nan 8.380 nan 0.000 0.439 375 R N 0.476 121.081 120.500 0.175 0.000 2.363 375 R HA 0.295 4.627 4.340 -0.012 0.000 0.236 375 R C -0.031 176.303 176.300 0.057 0.000 0.966 375 R CA -0.018 56.090 56.100 0.012 0.000 1.100 375 R CB -0.277 29.898 30.300 -0.209 0.000 1.125 375 R HN 0.814 nan 8.270 nan 0.000 0.514 376 G N 0.517 109.389 108.800 0.121 0.000 2.307 376 G HA2 0.034 3.987 3.960 -0.012 0.000 0.348 376 G HA3 0.034 3.987 3.960 -0.012 0.000 0.348 376 G C -1.410 173.653 174.900 0.273 0.000 1.603 376 G CA -1.067 44.121 45.100 0.147 0.000 0.961 376 G HN -0.039 nan 8.290 nan 0.000 0.686 377 I N 1.568 122.270 120.570 0.220 0.000 2.304 377 I HA 0.319 4.482 4.170 -0.012 0.000 0.291 377 I C 0.702 176.902 176.117 0.139 0.000 1.018 377 I CA -0.747 60.699 61.300 0.242 0.000 1.260 377 I CB 1.149 39.258 38.000 0.182 0.000 1.390 377 I HN 0.700 nan 8.210 nan 0.000 0.475 378 Q N 5.593 125.457 119.800 0.107 0.000 2.311 378 Q HA 0.268 4.601 4.340 -0.012 0.000 0.272 378 Q C -0.158 175.863 176.000 0.034 0.000 1.012 378 Q CA 0.242 56.071 55.803 0.044 0.000 0.891 378 Q CB 0.730 29.459 28.738 -0.015 0.000 1.201 378 Q HN 0.836 nan 8.270 nan 0.000 0.391 379 T N 1.501 116.073 114.554 0.030 0.000 2.907 379 T HA 0.671 5.013 4.350 -0.012 0.000 0.290 379 T C -0.178 174.535 174.700 0.022 0.000 1.066 379 T CA -1.198 60.919 62.100 0.029 0.000 1.012 379 T CB 1.240 70.127 68.868 0.032 0.000 1.184 379 T HN 0.462 nan 8.240 nan 0.000 0.522 380 R N 0.000 120.514 120.500 0.024 0.000 2.786 380 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 380 R CA 0.000 56.113 56.100 0.022 0.000 0.921 380 R CB 0.000 30.314 30.300 0.024 0.000 0.687 380 R HN 0.000 nan 8.270 nan 0.000 0.535