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 2qfr_1_B DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITNGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.363 176.300 0.104 0.000 0.893 9 R CA 0.000 56.186 56.100 0.143 0.000 0.921 9 R CB 0.000 30.407 30.300 0.178 0.000 0.687 10 D N 1.901 122.337 120.400 0.060 0.000 2.377 10 D HA 0.239 4.879 4.640 0.000 0.000 0.245 10 D C 0.532 176.720 176.300 -0.187 0.000 1.196 10 D CA -0.055 53.930 54.000 -0.025 0.000 0.962 10 D CB 0.844 41.720 40.800 0.127 0.000 1.127 10 D HN 0.269 nan 8.370 nan 0.000 0.471 11 M N 1.991 121.356 119.600 -0.391 0.000 2.217 11 M HA 0.194 4.674 4.480 0.000 0.000 0.354 11 M C -1.968 174.313 176.300 -0.033 0.000 1.225 11 M CA -1.411 53.531 55.300 -0.597 0.000 1.137 11 M CB 0.855 32.937 32.600 -0.863 0.000 1.576 11 M HN 0.046 nan 8.290 nan 0.000 0.461 12 P HA 0.007 nan 4.420 nan 0.000 0.269 12 P C 0.410 177.856 177.300 0.243 0.000 1.215 12 P CA -0.009 63.175 63.100 0.139 0.000 0.780 12 P CB 0.680 32.459 31.700 0.132 0.000 0.898 13 L N 1.271 122.607 121.223 0.189 0.000 2.261 13 L HA -0.208 4.132 4.340 0.000 0.000 0.216 13 L C 1.507 178.520 176.870 0.237 0.000 1.114 13 L CA 2.065 57.016 54.840 0.186 0.000 0.777 13 L CB -1.071 41.020 42.059 0.054 0.000 0.910 13 L HN 0.465 nan 8.230 nan 0.000 0.440 14 D N -2.149 118.354 120.400 0.173 0.000 2.328 14 D HA -0.012 4.628 4.640 0.000 0.000 0.226 14 D C 0.656 177.025 176.300 0.116 0.000 1.066 14 D CA -0.122 53.960 54.000 0.135 0.000 0.861 14 D CB 0.037 40.895 40.800 0.097 0.000 0.912 14 D HN -0.010 nan 8.370 nan 0.000 0.521 15 S N 1.586 117.350 115.700 0.107 0.000 2.560 15 S HA -0.038 4.432 4.470 0.000 0.000 0.284 15 S C 1.208 175.779 174.600 -0.048 0.000 1.327 15 S CA -0.088 58.086 58.200 -0.043 0.000 1.055 15 S CB 0.843 63.855 63.200 -0.313 0.000 0.868 15 S HN 0.438 nan 8.310 nan 0.000 0.506 16 D N 2.297 122.674 120.400 -0.039 0.000 2.158 16 D HA -0.142 4.498 4.640 0.000 0.000 0.197 16 D C 1.580 177.872 176.300 -0.012 0.000 0.995 16 D CA 0.957 54.956 54.000 -0.002 0.000 0.846 16 D CB -0.482 40.324 40.800 0.011 0.000 0.941 16 D HN 0.344 nan 8.370 nan 0.000 0.456 17 V N -0.733 119.104 119.914 -0.127 0.000 3.141 17 V HA -0.089 4.031 4.120 0.000 0.000 0.265 17 V C 1.127 177.245 176.094 0.040 0.000 1.126 17 V CA 0.789 63.041 62.300 -0.079 0.000 1.141 17 V CB -0.739 31.003 31.823 -0.134 0.000 0.743 17 V HN -0.008 nan 8.190 nan 0.000 0.492 18 F N 0.011 120.000 119.950 0.065 0.000 2.727 18 F HA 0.437 4.964 4.527 0.000 0.000 0.302 18 F C 1.252 177.094 175.800 0.070 0.000 1.097 18 F CA -0.969 57.071 58.000 0.065 0.000 1.330 18 F CB -0.643 38.371 39.000 0.024 0.000 1.084 18 F HN 0.025 nan 8.300 nan 0.000 0.578 19 R N 1.028 121.663 120.500 0.224 0.000 2.619 19 R HA 0.074 4.414 4.340 0.000 0.000 0.268 19 R C -0.467 175.924 176.300 0.153 0.000 0.990 19 R CA 0.182 56.376 56.100 0.156 0.000 1.092 19 R CB 0.240 30.608 30.300 0.113 0.000 0.935 19 R HN -0.000 nan 8.270 nan 0.000 0.415 20 V N 7.278 127.267 119.914 0.125 0.000 2.407 20 V HA 0.460 4.580 4.120 0.000 0.000 0.278 20 V C -1.898 174.255 176.094 0.100 0.000 1.037 20 V CA -2.234 60.135 62.300 0.114 0.000 0.900 20 V CB 1.231 33.112 31.823 0.096 0.000 0.983 20 V HN 0.884 nan 8.190 nan 0.000 0.459 21 P HA 0.193 nan 4.420 nan 0.000 0.264 21 P C -2.570 174.774 177.300 0.073 0.000 1.183 21 P CA -0.604 62.550 63.100 0.090 0.000 0.763 21 P CB -0.024 31.739 31.700 0.105 0.000 0.807 22 P HA 0.294 nan 4.420 nan 0.000 0.272 22 P C 0.185 177.521 177.300 0.059 0.000 1.240 22 P CA 0.518 63.654 63.100 0.059 0.000 0.791 22 P CB 0.516 32.246 31.700 0.051 0.000 0.978 23 G N -0.067 108.776 108.800 0.072 0.000 2.617 23 G HA2 -0.100 3.861 3.960 0.000 0.000 0.686 23 G HA3 -0.100 3.861 3.960 0.000 0.000 0.686 23 G C -1.594 173.376 174.900 0.117 0.000 1.214 23 G CA -0.860 44.294 45.100 0.091 0.000 0.796 23 G HN 0.606 nan 8.290 nan 0.000 0.654 24 Y N 2.437 122.759 120.300 0.037 0.000 2.465 24 Y HA 0.390 4.940 4.550 0.000 0.000 0.331 24 Y C 1.554 177.487 175.900 0.055 0.000 1.102 24 Y CA 0.965 59.091 58.100 0.043 0.000 1.358 24 Y CB 0.338 38.817 38.460 0.032 0.000 1.213 24 Y HN 1.005 nan 8.280 nan 0.000 0.525 25 N N 3.130 121.433 118.700 -0.663 0.000 2.721 25 N HA -0.257 4.483 4.740 0.000 0.000 0.249 25 N C -0.831 174.611 175.510 -0.114 0.000 1.072 25 N CA 0.178 52.956 53.050 -0.453 0.000 0.710 25 N CB -0.581 37.545 38.487 -0.603 0.000 0.993 25 N HN 0.781 nan 8.380 nan 0.000 0.547 26 A N 0.751 123.547 122.820 -0.041 0.000 2.520 26 A HA 0.333 4.653 4.320 0.000 0.000 0.245 26 A C -2.001 175.630 177.584 0.078 0.000 1.072 26 A CA -0.594 51.461 52.037 0.029 0.000 0.761 26 A CB 0.296 19.324 19.000 0.046 0.000 1.004 26 A HN 0.170 nan 8.150 nan 0.000 0.499 27 P HA 0.158 nan 4.420 nan 0.000 0.265 27 P C -0.387 177.022 177.300 0.181 0.000 1.193 27 P CA 0.339 63.536 63.100 0.161 0.000 0.765 27 P CB 0.526 32.182 31.700 -0.073 0.000 0.823 28 Q N 1.334 121.273 119.800 0.231 0.000 2.544 28 Q HA 0.424 4.764 4.340 0.000 0.000 0.291 28 Q C -0.845 175.270 176.000 0.191 0.000 1.068 28 Q CA -1.000 54.915 55.803 0.186 0.000 0.785 28 Q CB 1.185 30.017 28.738 0.156 0.000 1.481 28 Q HN 0.232 nan 8.270 nan 0.000 0.430 29 Q N -0.750 119.149 119.800 0.164 0.000 2.453 29 Q HA -0.127 4.213 4.340 0.000 0.000 0.294 29 Q C -0.856 175.280 176.000 0.227 0.000 1.295 29 Q CA 0.538 56.453 55.803 0.186 0.000 0.853 29 Q CB -1.810 27.043 28.738 0.192 0.000 1.193 29 Q HN 0.460 nan 8.270 nan 0.000 0.461 30 V N 1.311 121.269 119.914 0.073 0.000 2.614 30 V HA 0.339 4.459 4.120 0.000 0.000 0.291 30 V C 0.250 176.319 176.094 -0.042 0.000 1.049 30 V CA 0.529 62.772 62.300 -0.094 0.000 1.038 30 V CB 0.624 32.146 31.823 -0.501 0.000 0.980 30 V HN 0.498 nan 8.190 nan 0.000 0.481 31 H N 2.548 121.559 119.070 -0.097 0.000 3.079 31 H HA 0.782 5.338 4.556 0.000 0.000 0.356 31 H C -0.907 174.421 175.328 0.001 0.000 1.221 31 H CA -1.127 54.894 56.048 -0.045 0.000 1.185 31 H CB 1.324 31.150 29.762 0.106 0.000 1.882 31 H HN 0.654 nan 8.280 nan 0.000 0.543 32 I N -0.506 120.109 120.570 0.075 0.000 3.002 32 I HA 0.947 5.117 4.170 0.000 0.000 0.310 32 I C -1.281 174.890 176.117 0.091 0.000 1.087 32 I CA -0.766 60.518 61.300 -0.027 0.000 1.017 32 I CB 2.806 40.671 38.000 -0.224 0.000 1.226 32 I HN 0.760 nan 8.210 nan 0.000 0.443 33 T N 1.464 116.029 114.554 0.018 0.000 2.840 33 T HA 0.219 4.569 4.350 0.000 0.000 0.317 33 T C -1.047 173.627 174.700 -0.044 0.000 1.401 33 T CA -0.603 61.530 62.100 0.055 0.000 1.028 33 T CB 1.635 70.615 68.868 0.186 0.000 1.317 33 T HN 0.810 nan 8.240 nan 0.000 0.495 34 Q N 0.276 120.070 119.800 -0.011 0.000 2.315 34 Q HA 0.372 4.712 4.340 0.000 0.000 0.289 34 Q C 0.946 176.912 176.000 -0.058 0.000 1.044 34 Q CA 0.426 56.202 55.803 -0.044 0.000 0.920 34 Q CB 0.217 28.971 28.738 0.026 0.000 1.214 34 Q HN 0.956 nan 8.270 nan 0.000 0.392 35 G N 3.382 112.116 108.800 -0.111 0.000 3.126 35 G HA2 0.074 4.034 3.960 0.000 0.000 0.224 35 G HA3 0.074 4.034 3.960 0.000 0.000 0.224 35 G C -0.565 174.273 174.900 -0.104 0.000 1.142 35 G CA 0.307 45.336 45.100 -0.118 0.000 0.759 35 G HN 0.815 nan 8.290 nan 0.000 0.550 36 D N -1.326 119.031 120.400 -0.071 0.000 2.752 36 D HA 0.161 4.801 4.640 0.000 0.000 0.313 36 D C 0.843 177.140 176.300 -0.005 0.000 1.225 36 D CA -0.867 53.104 54.000 -0.050 0.000 0.976 36 D CB 0.677 41.442 40.800 -0.059 0.000 1.443 36 D HN -0.178 nan 8.370 nan 0.000 0.515 37 L N 0.447 121.675 121.223 0.008 0.000 2.072 37 L HA 0.007 4.347 4.340 0.000 0.000 0.205 37 L C 1.918 178.800 176.870 0.021 0.000 1.079 37 L CA 2.114 56.969 54.840 0.024 0.000 0.752 37 L CB -0.328 41.747 42.059 0.026 0.000 0.906 37 L HN 0.547 nan 8.230 nan 0.000 0.436 38 V N -3.775 116.164 119.914 0.042 0.000 3.590 38 V HA 0.525 4.645 4.120 0.000 0.000 0.265 38 V C 1.349 177.530 176.094 0.145 0.000 1.239 38 V CA 0.474 62.831 62.300 0.095 0.000 1.117 38 V CB -0.258 31.660 31.823 0.157 0.000 0.818 38 V HN 0.544 nan 8.190 nan 0.000 0.451 39 G N 2.294 111.132 108.800 0.064 0.000 2.138 39 G HA2 -0.222 3.738 3.960 0.000 0.000 0.193 39 G HA3 -0.222 3.738 3.960 0.000 0.000 0.193 39 G C 0.520 175.379 174.900 -0.068 0.000 0.998 39 G CA 0.080 45.208 45.100 0.045 0.000 0.668 39 G HN 0.886 nan 8.290 nan 0.000 0.516 40 R N -0.895 119.508 120.500 -0.163 0.000 2.791 40 R HA 0.779 5.119 4.340 0.000 0.000 0.357 40 R C 0.306 176.483 176.300 -0.206 0.000 1.173 40 R CA 0.373 56.302 56.100 -0.285 0.000 1.060 40 R CB 0.532 30.564 30.300 -0.447 0.000 1.406 40 R HN 1.139 nan 8.270 nan 0.000 0.580 41 A N 0.824 123.531 122.820 -0.187 0.000 2.594 41 A HA 0.767 5.087 4.320 0.000 0.000 0.295 41 A C -1.604 175.824 177.584 -0.259 0.000 1.071 41 A CA -0.852 51.059 52.037 -0.210 0.000 0.685 41 A CB 2.011 20.917 19.000 -0.156 0.000 1.285 41 A HN 0.297 nan 8.150 nan 0.000 0.405 42 M N 1.235 120.638 119.600 -0.328 0.000 2.371 42 M HA 0.614 5.094 4.480 0.000 0.000 0.287 42 M C -2.010 174.096 176.300 -0.325 0.000 1.149 42 M CA -0.197 54.859 55.300 -0.407 0.000 0.929 42 M CB 1.705 33.850 32.600 -0.759 0.000 1.683 42 M HN 0.547 nan 8.290 nan 0.000 0.470 43 I N 5.622 126.052 120.570 -0.234 0.000 2.304 43 I HA 0.375 4.545 4.170 0.000 0.000 0.291 43 I C -0.705 175.310 176.117 -0.169 0.000 1.018 43 I CA -0.634 60.576 61.300 -0.150 0.000 1.260 43 I CB 0.751 38.718 38.000 -0.055 0.000 1.390 43 I HN 0.477 nan 8.210 nan 0.000 0.475 44 I N 5.527 126.000 120.570 -0.163 0.000 2.331 44 I HA 0.337 4.508 4.170 0.000 0.000 0.292 44 I C 0.173 176.303 176.117 0.021 0.000 0.998 44 I CA -0.070 61.137 61.300 -0.156 0.000 1.267 44 I CB 1.075 38.949 38.000 -0.211 0.000 1.386 44 I HN 0.453 nan 8.210 nan 0.000 0.476 45 S N 6.437 122.057 115.700 -0.133 0.000 2.526 45 S HA 0.788 5.258 4.470 0.000 0.000 0.293 45 S C -1.043 173.431 174.600 -0.210 0.000 1.092 45 S CA -0.657 57.320 58.200 -0.371 0.000 0.980 45 S CB 2.293 65.005 63.200 -0.812 0.000 1.048 45 S HN 0.691 nan 8.310 nan 0.000 0.483 46 W N 0.347 121.388 121.300 -0.432 0.000 2.937 46 W HA 0.775 5.435 4.660 0.000 0.000 0.360 46 W C -2.533 173.947 176.519 -0.066 0.000 1.215 46 W CA -0.995 56.222 57.345 -0.215 0.000 1.183 46 W CB 0.282 29.662 29.460 -0.134 0.000 1.458 46 W HN 0.455 nan 8.180 nan 0.000 0.574 47 V N 1.935 121.943 119.914 0.156 0.000 2.823 47 V HA 0.830 4.950 4.120 0.000 0.000 0.312 47 V C -0.299 175.949 176.094 0.257 0.000 1.072 47 V CA -0.614 61.738 62.300 0.087 0.000 0.937 47 V CB 1.906 33.762 31.823 0.055 0.000 1.013 47 V HN 0.706 nan 8.190 nan 0.000 0.430 48 T N 0.905 115.615 114.554 0.260 0.000 2.886 48 T HA 0.572 4.922 4.350 0.000 0.000 0.292 48 T C 0.250 175.107 174.700 0.262 0.000 1.012 48 T CA -0.767 61.500 62.100 0.278 0.000 0.982 48 T CB 1.851 70.921 68.868 0.335 0.000 1.018 48 T HN 0.342 nan 8.240 nan 0.000 0.451 49 M N 0.945 120.636 119.600 0.151 0.000 2.615 49 M HA 0.142 4.622 4.480 0.000 0.000 0.262 49 M C 1.043 177.433 176.300 0.150 0.000 1.198 49 M CA 0.506 55.871 55.300 0.108 0.000 1.165 49 M CB -0.692 31.928 32.600 0.033 0.000 1.310 49 M HN 0.639 nan 8.290 nan 0.000 0.494 50 D N 1.838 122.253 120.400 0.026 0.000 2.117 50 D HA -0.050 4.590 4.640 0.000 0.000 0.198 50 D C 0.578 176.916 176.300 0.065 0.000 0.982 50 D CA 1.052 55.028 54.000 -0.041 0.000 0.828 50 D CB 0.352 40.873 40.800 -0.466 0.000 0.967 50 D HN 0.589 nan 8.370 nan 0.000 0.464 51 E N -2.007 118.185 120.200 -0.014 0.000 2.429 51 E HA 0.222 4.572 4.350 0.000 0.000 0.280 51 E C -2.657 173.545 176.600 -0.663 0.000 1.068 51 E CA -1.319 54.930 56.400 -0.252 0.000 0.837 51 E CB 1.626 31.271 29.700 -0.091 0.000 1.357 51 E HN -0.360 nan 8.360 nan 0.000 0.455 52 P HA -0.180 nan 4.420 nan 0.000 0.216 52 P C 0.660 177.868 177.300 -0.154 0.000 1.167 52 P CA 2.921 65.468 63.100 -0.921 0.000 0.914 52 P CB -0.271 31.063 31.700 -0.611 0.000 0.793 53 G N -1.893 106.857 108.800 -0.083 0.000 2.828 53 G HA2 -0.146 3.814 3.960 0.000 0.000 0.463 53 G HA3 -0.146 3.814 3.960 0.000 0.000 0.463 53 G C -0.188 174.763 174.900 0.084 0.000 1.394 53 G CA -0.279 44.841 45.100 0.033 0.000 0.862 53 G HN 0.405 nan 8.290 nan 0.000 0.540 54 S N -1.180 114.560 115.700 0.067 0.000 2.586 54 S HA 0.632 5.102 4.470 0.000 0.000 0.274 54 S C 1.158 175.834 174.600 0.127 0.000 1.281 54 S CA 0.510 58.767 58.200 0.096 0.000 1.035 54 S CB 1.176 64.429 63.200 0.089 0.000 0.962 54 S HN 1.325 nan 8.310 nan 0.000 0.512 55 S N 2.611 118.428 115.700 0.196 0.000 2.583 55 S HA 0.408 4.878 4.470 0.000 0.000 0.239 55 S C 0.280 175.087 174.600 0.345 0.000 0.966 55 S CA -0.353 58.014 58.200 0.278 0.000 0.973 55 S CB -0.062 63.269 63.200 0.218 0.000 0.794 55 S HN 0.818 nan 8.310 nan 0.000 0.463 56 A N 1.194 124.176 122.820 0.271 0.000 2.302 56 A HA 0.709 5.029 4.320 0.000 0.000 0.285 56 A C -0.269 177.427 177.584 0.188 0.000 1.105 56 A CA -0.350 51.811 52.037 0.208 0.000 0.816 56 A CB 0.637 19.721 19.000 0.140 0.000 1.067 56 A HN 0.242 nan 8.150 nan 0.000 0.489 57 V N 2.260 122.286 119.914 0.186 0.000 2.525 57 V HA 0.456 4.576 4.120 0.000 0.000 0.299 57 V C 0.025 176.297 176.094 0.295 0.000 1.034 57 V CA -0.558 61.840 62.300 0.164 0.000 0.863 57 V CB 1.525 33.428 31.823 0.134 0.000 0.999 57 V HN 0.973 nan 8.190 nan 0.000 0.423 58 R N 4.356 125.033 120.500 0.295 0.000 2.294 58 R HA 0.660 5.000 4.340 0.000 0.000 0.319 58 R C -1.376 175.226 176.300 0.505 0.000 0.984 58 R CA -0.372 55.944 56.100 0.360 0.000 0.861 58 R CB 1.074 31.551 30.300 0.294 0.000 1.104 58 R HN 0.770 nan 8.270 nan 0.000 0.451 59 Y N 1.729 122.235 120.300 0.342 0.000 2.615 59 Y HA 0.809 5.359 4.550 0.000 0.000 0.341 59 Y C -1.704 174.491 175.900 0.493 0.000 1.089 59 Y CA -1.886 56.371 58.100 0.262 0.000 1.049 59 Y CB 0.977 39.528 38.460 0.153 0.000 1.296 59 Y HN 0.703 nan 8.280 nan 0.000 0.470 60 W N 0.026 121.512 121.300 0.311 0.000 3.464 60 W HA 0.699 5.359 4.660 0.000 0.000 0.292 60 W C -1.870 174.797 176.519 0.247 0.000 1.262 60 W CA -1.213 56.247 57.345 0.193 0.000 1.202 60 W CB 0.485 29.978 29.460 0.055 0.000 1.334 60 W HN 0.805 nan 8.180 nan 0.000 0.561 61 S N 0.348 116.151 115.700 0.172 0.000 2.584 61 S HA 0.154 4.624 4.470 0.000 0.000 0.273 61 S C 0.769 175.415 174.600 0.076 0.000 1.311 61 S CA 0.141 58.169 58.200 -0.286 0.000 1.034 61 S CB 1.983 64.864 63.200 -0.533 0.000 0.939 61 S HN 0.799 nan 8.310 nan 0.000 0.513 62 E N 2.157 122.377 120.200 0.034 0.000 2.097 62 E HA -0.278 4.072 4.350 0.000 0.000 0.196 62 E C 1.664 178.341 176.600 0.129 0.000 1.000 62 E CA 1.954 58.479 56.400 0.208 0.000 0.804 62 E CB -0.134 29.659 29.700 0.155 0.000 0.740 62 E HN 0.836 nan 8.360 nan 0.000 0.454 63 K N 0.506 120.931 120.400 0.041 0.000 1.986 63 K HA -0.105 4.215 4.320 0.000 0.000 0.215 63 K C 1.039 177.666 176.600 0.045 0.000 1.033 63 K CA 0.864 57.170 56.287 0.032 0.000 0.962 63 K CB -0.787 31.716 32.500 0.005 0.000 0.755 63 K HN -0.040 nan 8.250 nan 0.000 0.444 64 N N 1.228 119.950 118.700 0.035 0.000 2.418 64 N HA -0.047 4.693 4.740 0.000 0.000 0.277 64 N C 0.683 176.244 175.510 0.084 0.000 1.317 64 N CA -0.269 52.810 53.050 0.047 0.000 0.922 64 N CB 0.527 39.044 38.487 0.050 0.000 1.194 64 N HN 0.521 nan 8.380 nan 0.000 0.485 65 G N 3.389 112.213 108.800 0.040 0.000 2.625 65 G HA2 -0.209 3.751 3.960 0.000 0.000 0.214 65 G HA3 -0.209 3.751 3.960 0.000 0.000 0.214 65 G C 0.834 175.709 174.900 -0.043 0.000 1.132 65 G CA -0.207 44.888 45.100 -0.008 0.000 0.782 65 G HN 0.650 nan 8.290 nan 0.000 0.538 66 R N 1.299 121.804 120.500 0.009 0.000 2.513 66 R HA 0.055 4.395 4.340 0.000 0.000 0.333 66 R C -0.215 176.096 176.300 0.018 0.000 0.925 66 R CA 0.239 56.336 56.100 -0.005 0.000 1.072 66 R CB 0.047 30.357 30.300 0.016 0.000 0.914 66 R HN 0.109 nan 8.270 nan 0.000 0.408 67 K N 5.095 125.464 120.400 -0.051 0.000 2.234 67 K HA 0.230 4.550 4.320 0.000 0.000 0.282 67 K C -0.077 176.472 176.600 -0.084 0.000 1.039 67 K CA -0.264 56.011 56.287 -0.021 0.000 0.928 67 K CB 1.417 33.844 32.500 -0.121 0.000 1.039 67 K HN 0.496 nan 8.250 nan 0.000 0.470 68 R N 2.140 122.502 120.500 -0.229 0.000 2.892 68 R HA 0.582 4.922 4.340 0.000 0.000 0.265 68 R C -0.419 175.775 176.300 -0.176 0.000 1.025 68 R CA -0.894 55.036 56.100 -0.285 0.000 0.982 68 R CB 1.502 31.513 30.300 -0.483 0.000 1.185 68 R HN 0.460 nan 8.270 nan 0.000 0.484 69 I N 1.050 121.635 120.570 0.025 0.000 2.466 69 I HA 0.444 4.614 4.170 0.000 0.000 0.289 69 I C -0.748 175.504 176.117 0.226 0.000 1.026 69 I CA -0.698 60.697 61.300 0.159 0.000 1.078 69 I CB 2.142 40.206 38.000 0.107 0.000 1.249 69 I HN 0.637 nan 8.210 nan 0.000 0.429 70 A N 6.611 129.605 122.820 0.290 0.000 2.342 70 A HA 0.714 5.034 4.320 0.000 0.000 0.323 70 A C -0.761 176.918 177.584 0.158 0.000 1.125 70 A CA -0.682 51.481 52.037 0.209 0.000 0.785 70 A CB 1.465 20.575 19.000 0.184 0.000 1.221 70 A HN 0.512 nan 8.150 nan 0.000 0.463 71 K N 0.899 121.370 120.400 0.118 0.000 2.123 71 K HA 0.683 5.003 4.320 0.000 0.000 0.259 71 K C 0.296 176.952 176.600 0.093 0.000 0.960 71 K CA 0.057 56.411 56.287 0.111 0.000 0.872 71 K CB 1.883 34.434 32.500 0.086 0.000 1.079 71 K HN 0.944 nan 8.250 nan 0.000 0.440 72 G N 1.573 110.436 108.800 0.105 0.000 3.211 72 G HA2 0.497 4.457 3.960 0.000 0.000 0.262 72 G HA3 0.497 4.457 3.960 0.000 0.000 0.262 72 G C -0.967 173.959 174.900 0.044 0.000 1.352 72 G CA -0.380 44.760 45.100 0.068 0.000 1.004 72 G HN 0.299 nan 8.290 nan 0.000 0.559 73 K N -0.065 120.341 120.400 0.010 0.000 2.221 73 K HA 0.565 4.885 4.320 0.000 0.000 0.243 73 K C -0.629 175.927 176.600 -0.073 0.000 0.968 73 K CA -0.698 55.585 56.287 -0.007 0.000 0.846 73 K CB 2.192 34.694 32.500 0.004 0.000 1.141 73 K HN 0.501 nan 8.250 nan 0.000 0.434 74 M N 0.995 120.540 119.600 -0.092 0.000 2.535 74 M HA 0.373 4.853 4.480 0.000 0.000 0.314 74 M C -1.031 175.199 176.300 -0.116 0.000 1.153 74 M CA -0.264 54.893 55.300 -0.238 0.000 0.924 74 M CB 2.000 34.436 32.600 -0.274 0.000 1.710 74 M HN 0.785 nan 8.290 nan 0.000 0.451 75 S N 1.618 117.240 115.700 -0.130 0.000 2.625 75 S HA 0.909 5.379 4.470 0.000 0.000 0.271 75 S C -0.745 173.841 174.600 -0.023 0.000 1.161 75 S CA -0.463 57.747 58.200 0.017 0.000 0.820 75 S CB 2.032 65.338 63.200 0.176 0.000 1.137 75 S HN 0.893 nan 8.310 nan 0.000 0.470 76 T N -1.598 112.949 114.554 -0.012 0.000 2.816 76 T HA 0.849 5.199 4.350 0.000 0.000 0.299 76 T C -1.351 173.235 174.700 -0.191 0.000 1.230 76 T CA -0.735 61.279 62.100 -0.144 0.000 1.007 76 T CB 1.324 70.065 68.868 -0.211 0.000 1.289 76 T HN 1.924 nan 8.240 nan 0.000 0.508 77 Y N -1.570 118.465 120.300 -0.441 0.000 2.713 77 Y HA 0.809 5.359 4.550 0.000 0.000 0.335 77 Y C -1.725 174.038 175.900 -0.229 0.000 1.222 77 Y CA -1.487 56.331 58.100 -0.471 0.000 1.061 77 Y CB 1.152 39.027 38.460 -0.975 0.000 1.314 77 Y HN 0.912 nan 8.280 nan 0.000 0.453 78 R N 1.271 121.690 120.500 -0.135 0.000 2.686 78 R HA 0.501 4.841 4.340 0.000 0.000 0.283 78 R C -1.046 175.384 176.300 0.216 0.000 0.978 78 R CA -0.660 55.375 56.100 -0.108 0.000 0.897 78 R CB 2.299 32.535 30.300 -0.107 0.000 1.192 78 R HN 0.700 nan 8.270 nan 0.000 0.457 79 F N 0.929 120.988 119.950 0.181 0.000 2.429 79 F HA 0.269 4.796 4.527 0.000 0.000 0.245 79 F C 0.959 176.897 175.800 0.231 0.000 1.048 79 F CA 0.399 58.552 58.000 0.255 0.000 1.013 79 F CB -0.094 39.071 39.000 0.276 0.000 1.141 79 F HN 0.435 nan 8.300 nan 0.000 0.653 80 F N 1.535 121.574 119.950 0.149 0.000 2.414 80 F HA 0.181 4.708 4.527 0.000 0.000 0.215 80 F C 1.585 177.408 175.800 0.038 0.000 1.071 80 F CA 0.557 58.549 58.000 -0.014 0.000 1.042 80 F CB -1.032 37.998 39.000 0.051 0.000 1.308 80 F HN 0.144 nan 8.300 nan 0.000 0.639 81 N N -0.124 118.432 118.700 -0.238 0.000 2.276 81 N HA -0.028 4.712 4.740 0.000 0.000 0.212 81 N C -0.778 174.715 175.510 -0.029 0.000 1.127 81 N CA -0.145 52.725 53.050 -0.300 0.000 0.834 81 N CB -0.880 37.383 38.487 -0.375 0.000 1.014 81 N HN 0.426 nan 8.380 nan 0.000 0.491 82 Y N 0.813 121.106 120.300 -0.012 0.000 2.323 82 Y HA 0.518 5.068 4.550 0.000 0.000 0.331 82 Y C -0.617 175.195 175.900 -0.146 0.000 1.092 82 Y CA -0.716 57.366 58.100 -0.031 0.000 1.150 82 Y CB 1.399 39.899 38.460 0.066 0.000 1.200 82 Y HN -0.099 nan 8.280 nan 0.000 0.472 83 S N 4.060 119.120 115.700 -1.067 0.000 2.519 83 S HA 0.371 4.841 4.470 0.000 0.000 0.309 83 S C -0.761 173.051 174.600 -1.313 0.000 1.100 83 S CA -0.877 56.770 58.200 -0.921 0.000 1.059 83 S CB 0.984 63.854 63.200 -0.550 0.000 1.008 83 S HN 0.834 nan 8.310 nan 0.000 0.478 84 S N 2.797 117.868 115.700 -1.048 0.000 2.624 84 S HA 0.701 5.171 4.470 0.000 0.000 0.263 84 S C 0.821 175.025 174.600 -0.660 0.000 1.287 84 S CA -0.355 57.387 58.200 -0.763 0.000 0.990 84 S CB 0.629 63.395 63.200 -0.723 0.000 0.950 84 S HN 0.754 nan 8.310 nan 0.000 0.561 85 G N -0.318 108.188 108.800 -0.489 0.000 2.531 85 G HA2 0.524 4.484 3.960 0.000 0.000 0.253 85 G HA3 0.524 4.484 3.960 0.000 0.000 0.253 85 G C -1.020 173.424 174.900 -0.760 0.000 1.439 85 G CA -0.990 43.743 45.100 -0.612 0.000 1.056 85 G HN 0.600 nan 8.290 nan 0.000 0.555 86 F N 0.352 120.207 119.950 -0.158 0.000 2.371 86 F HA 0.440 4.967 4.527 0.000 0.000 0.363 86 F C 0.512 176.056 175.800 -0.426 0.000 1.122 86 F CA -0.444 57.393 58.000 -0.272 0.000 1.129 86 F CB 1.050 39.923 39.000 -0.210 0.000 1.173 86 F HN -0.011 nan 8.300 nan 0.000 0.489 87 I N 4.089 124.435 120.570 -0.375 0.000 2.365 87 I HA 0.266 4.436 4.170 0.000 0.000 0.291 87 I C -0.474 175.129 176.117 -0.856 0.000 1.004 87 I CA -0.479 60.519 61.300 -0.504 0.000 1.311 87 I CB 0.752 38.569 38.000 -0.304 0.000 1.401 87 I HN 0.543 nan 8.210 nan 0.000 0.491 88 H N 4.316 122.799 119.070 -0.980 0.000 2.495 88 H HA 0.547 5.103 4.556 0.000 0.000 0.348 88 H C -0.861 173.730 175.328 -1.228 0.000 1.113 88 H CA -0.595 54.738 56.048 -1.191 0.000 1.195 88 H CB 1.317 29.818 29.762 -2.103 0.000 1.521 88 H HN 0.431 nan 8.280 nan 0.000 0.509 89 H N 1.775 120.560 119.070 -0.475 0.000 2.840 89 H HA 0.364 4.920 4.556 0.000 0.000 0.340 89 H C -0.827 174.400 175.328 -0.168 0.000 1.004 89 H CA -0.519 55.313 56.048 -0.359 0.000 1.288 89 H CB 1.824 31.284 29.762 -0.503 0.000 1.607 89 H HN 0.606 nan 8.280 nan 0.000 0.522 90 T N 2.620 117.207 114.554 0.055 0.000 2.886 90 T HA 0.287 4.637 4.350 0.000 0.000 0.292 90 T C 0.008 174.701 174.700 -0.011 0.000 1.012 90 T CA -0.556 61.585 62.100 0.069 0.000 0.982 90 T CB 1.759 70.741 68.868 0.191 0.000 1.018 90 T HN 0.393 nan 8.240 nan 0.000 0.451 91 T N 3.651 118.179 114.554 -0.043 0.000 2.756 91 T HA 0.504 4.854 4.350 0.000 0.000 0.290 91 T C 0.161 174.777 174.700 -0.140 0.000 0.985 91 T CA -0.446 61.591 62.100 -0.106 0.000 0.955 91 T CB 0.151 68.960 68.868 -0.098 0.000 0.930 91 T HN 0.419 nan 8.240 nan 0.000 0.451 92 I N 5.440 125.863 120.570 -0.244 0.000 2.312 92 I HA 0.412 4.582 4.170 0.000 0.000 0.291 92 I C 0.854 176.799 176.117 -0.286 0.000 1.031 92 I CA -0.663 60.422 61.300 -0.358 0.000 1.293 92 I CB 0.586 38.194 38.000 -0.652 0.000 1.403 92 I HN 0.541 nan 8.210 nan 0.000 0.484 93 R N 4.735 125.125 120.500 -0.183 0.000 3.006 93 R HA 0.589 4.929 4.340 0.000 0.000 0.235 93 R C -0.257 175.990 176.300 -0.089 0.000 1.362 93 R CA -1.051 54.968 56.100 -0.135 0.000 1.067 93 R CB 0.584 30.832 30.300 -0.086 0.000 1.396 93 R HN 0.303 nan 8.270 nan 0.000 0.504 94 K N 0.302 120.658 120.400 -0.073 0.000 3.035 94 K HA -0.177 4.143 4.320 0.000 0.000 0.262 94 K C -0.336 176.250 176.600 -0.023 0.000 1.024 94 K CA 0.501 56.767 56.287 -0.035 0.000 0.748 94 K CB -1.504 31.007 32.500 0.018 0.000 1.247 94 K HN 0.435 nan 8.250 nan 0.000 0.482 95 L N 0.423 121.586 121.223 -0.101 0.000 2.479 95 L HA 0.198 4.539 4.340 0.000 0.000 0.248 95 L C 0.858 177.724 176.870 -0.006 0.000 1.205 95 L CA -0.228 54.567 54.840 -0.074 0.000 0.817 95 L CB 0.371 42.268 42.059 -0.269 0.000 1.162 95 L HN 0.035 nan 8.230 nan 0.000 0.486 96 K N -0.063 120.467 120.400 0.218 0.000 2.123 96 K HA 0.361 4.681 4.320 0.000 0.000 0.259 96 K C -1.121 175.563 176.600 0.140 0.000 0.960 96 K CA -0.657 55.722 56.287 0.153 0.000 0.872 96 K CB 1.154 33.790 32.500 0.226 0.000 1.079 96 K HN 0.153 nan 8.250 nan 0.000 0.440 97 Y N 1.267 121.665 120.300 0.163 0.000 2.385 97 Y HA -0.114 4.436 4.550 0.000 0.000 0.346 97 Y C 1.080 177.064 175.900 0.139 0.000 1.270 97 Y CA 0.181 58.364 58.100 0.138 0.000 1.472 97 Y CB 0.187 38.703 38.460 0.094 0.000 1.354 97 Y HN 0.739 nan 8.280 nan 0.000 0.611 98 N N 0.441 119.348 118.700 0.344 0.000 2.718 98 N HA -0.253 4.487 4.740 0.000 0.000 0.268 98 N C -1.053 174.556 175.510 0.165 0.000 0.965 98 N CA 1.257 54.443 53.050 0.228 0.000 0.817 98 N CB -0.608 37.985 38.487 0.175 0.000 0.914 98 N HN 0.756 nan 8.380 nan 0.000 0.558 99 T N -0.663 113.994 114.554 0.171 0.000 2.933 99 T HA 0.344 4.694 4.350 0.000 0.000 0.305 99 T C -0.727 173.970 174.700 -0.005 0.000 1.092 99 T CA -0.988 61.139 62.100 0.045 0.000 1.008 99 T CB 1.045 69.892 68.868 -0.036 0.000 1.102 99 T HN 0.354 nan 8.240 nan 0.000 0.469 100 K N 3.187 123.512 120.400 -0.126 0.000 2.298 100 K HA 0.421 4.741 4.320 0.000 0.000 0.280 100 K C -1.422 174.904 176.600 -0.456 0.000 1.032 100 K CA -0.325 55.834 56.287 -0.213 0.000 0.958 100 K CB 0.412 32.794 32.500 -0.196 0.000 0.978 100 K HN 0.629 nan 8.250 nan 0.000 0.472 101 Y N 2.151 122.097 120.300 -0.591 0.000 2.499 101 Y HA 0.311 4.861 4.550 0.000 0.000 0.347 101 Y C -0.999 174.337 175.900 -0.940 0.000 0.987 101 Y CA -0.650 57.036 58.100 -0.690 0.000 1.044 101 Y CB 1.536 39.476 38.460 -0.866 0.000 1.245 101 Y HN 0.461 nan 8.280 nan 0.000 0.461 102 Y N 2.145 122.094 120.300 -0.585 0.000 2.409 102 Y HA 0.500 5.050 4.550 0.000 0.000 0.339 102 Y C -0.921 174.573 175.900 -0.676 0.000 1.033 102 Y CA -1.074 56.558 58.100 -0.781 0.000 1.094 102 Y CB 1.552 39.224 38.460 -1.314 0.000 1.210 102 Y HN 0.483 nan 8.280 nan 0.000 0.456 103 Y N -0.930 119.169 120.300 -0.335 0.000 2.470 103 Y HA 0.700 5.250 4.550 0.000 0.000 0.341 103 Y C -1.290 174.599 175.900 -0.018 0.000 1.021 103 Y CA -1.400 56.630 58.100 -0.116 0.000 1.025 103 Y CB 1.266 39.756 38.460 0.050 0.000 1.266 103 Y HN 0.552 nan 8.280 nan 0.000 0.448 104 E N 2.626 122.889 120.200 0.105 0.000 2.207 104 E HA 0.726 5.076 4.350 0.000 0.000 0.270 104 E C -1.585 175.020 176.600 0.008 0.000 0.927 104 E CA -1.372 55.050 56.400 0.038 0.000 0.799 104 E CB 3.133 32.923 29.700 0.149 0.000 1.172 104 E HN 0.573 nan 8.360 nan 0.000 0.404 105 V N 0.605 120.439 119.914 -0.134 0.000 2.971 105 V HA 0.619 4.739 4.120 0.000 0.000 0.309 105 V C -0.079 175.819 176.094 -0.328 0.000 1.130 105 V CA 0.535 62.596 62.300 -0.398 0.000 0.964 105 V CB 1.867 33.188 31.823 -0.836 0.000 1.029 105 V HN 0.901 nan 8.190 nan 0.000 0.427 106 G N 4.469 113.090 108.800 -0.298 0.000 2.165 106 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 106 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 106 G C 0.431 175.313 174.900 -0.030 0.000 1.035 106 G CA 0.385 45.423 45.100 -0.104 0.000 0.744 106 G HN 0.882 nan 8.290 nan 0.000 0.501 107 L N -0.795 120.417 121.223 -0.017 0.000 1.978 107 L HA -0.247 4.093 4.340 0.000 0.000 0.218 107 L C 3.445 180.333 176.870 0.030 0.000 1.075 107 L CA 3.207 58.056 54.840 0.016 0.000 0.767 107 L CB -1.309 40.772 42.059 0.036 0.000 0.890 107 L HN 0.577 nan 8.230 nan 0.000 0.434 108 R N 0.389 120.914 120.500 0.041 0.000 2.119 108 R HA -0.205 4.135 4.340 0.000 0.000 0.246 108 R C 1.425 177.762 176.300 0.063 0.000 1.146 108 R CA 2.307 58.437 56.100 0.049 0.000 0.962 108 R CB -1.690 28.643 30.300 0.055 0.000 0.863 108 R HN 0.725 nan 8.270 nan 0.000 0.442 109 N N -2.254 116.492 118.700 0.077 0.000 1.908 109 N HA 0.168 4.908 4.740 0.000 0.000 0.154 109 N C -0.370 175.191 175.510 0.086 0.000 1.371 109 N CA -0.133 52.987 53.050 0.118 0.000 1.044 109 N CB 0.278 38.881 38.487 0.194 0.000 1.216 109 N HN 0.099 nan 8.380 nan 0.000 0.331 110 T N 1.687 116.295 114.554 0.090 0.000 2.752 110 T HA 0.211 4.561 4.350 0.000 0.000 0.295 110 T C -0.498 174.213 174.700 0.017 0.000 0.923 110 T CA 0.157 62.291 62.100 0.057 0.000 1.112 110 T CB 0.272 69.178 68.868 0.063 0.000 0.884 110 T HN 0.171 nan 8.240 nan 0.000 0.525 111 T N 5.822 120.376 114.554 0.001 0.000 2.845 111 T HA 0.463 4.813 4.350 0.000 0.000 0.288 111 T C 0.391 175.058 174.700 -0.056 0.000 0.980 111 T CA -0.662 61.421 62.100 -0.027 0.000 1.071 111 T CB 0.766 69.624 68.868 -0.015 0.000 0.941 111 T HN 0.411 nan 8.240 nan 0.000 0.487 112 R N 1.429 121.876 120.500 -0.089 0.000 2.686 112 R HA 0.615 4.955 4.340 0.000 0.000 0.286 112 R C -0.441 175.676 176.300 -0.306 0.000 0.969 112 R CA -0.961 55.026 56.100 -0.188 0.000 0.898 112 R CB 2.452 32.687 30.300 -0.109 0.000 1.183 112 R HN 0.463 nan 8.270 nan 0.000 0.456 113 R N 2.658 122.832 120.500 -0.543 0.000 2.670 113 R HA 0.525 4.865 4.340 0.000 0.000 0.289 113 R C -1.335 174.394 176.300 -0.952 0.000 0.965 113 R CA -0.303 55.482 56.100 -0.525 0.000 0.899 113 R CB 0.954 31.129 30.300 -0.208 0.000 1.173 113 R HN 0.416 nan 8.270 nan 0.000 0.456 114 F N 0.116 119.709 119.950 -0.595 0.000 2.790 114 F HA 0.569 5.096 4.527 0.000 0.000 0.337 114 F C -0.141 175.359 175.800 -0.500 0.000 1.163 114 F CA -0.632 57.001 58.000 -0.613 0.000 0.997 114 F CB 2.132 40.507 39.000 -1.042 0.000 1.437 114 F HN 0.640 nan 8.300 nan 0.000 0.512 115 S N 0.296 116.018 115.700 0.036 0.000 2.570 115 S HA 0.890 5.361 4.470 0.000 0.000 0.270 115 S C -1.528 173.218 174.600 0.244 0.000 1.149 115 S CA -0.752 57.403 58.200 -0.075 0.000 0.837 115 S CB 2.377 65.318 63.200 -0.432 0.000 1.124 115 S HN 0.922 nan 8.310 nan 0.000 0.465 116 F N -1.143 118.879 119.950 0.120 0.000 2.668 116 F HA 0.816 5.343 4.527 0.000 0.000 0.309 116 F C -1.930 173.936 175.800 0.109 0.000 1.117 116 F CA -1.562 56.526 58.000 0.146 0.000 0.951 116 F CB 0.825 39.906 39.000 0.135 0.000 1.323 116 F HN 0.581 nan 8.300 nan 0.000 0.451 117 I N 2.395 123.225 120.570 0.433 0.000 2.411 117 I HA 0.322 4.492 4.170 0.000 0.000 0.284 117 I C -0.032 176.331 176.117 0.410 0.000 1.012 117 I CA -0.885 60.605 61.300 0.316 0.000 1.119 117 I CB 1.998 40.105 38.000 0.178 0.000 1.261 117 I HN 0.842 nan 8.210 nan 0.000 0.448 118 T N 4.474 119.304 114.554 0.460 0.000 2.937 118 T HA 0.190 4.540 4.350 0.000 0.000 0.316 118 T C -2.141 172.739 174.700 0.299 0.000 1.079 118 T CA -0.983 61.329 62.100 0.354 0.000 1.131 118 T CB 0.384 69.449 68.868 0.329 0.000 1.000 118 T HN 0.351 nan 8.240 nan 0.000 0.549 119 P HA 0.308 nan 4.420 nan 0.000 0.274 119 P C -2.598 174.869 177.300 0.279 0.000 1.246 119 P CA -1.855 61.382 63.100 0.228 0.000 0.795 119 P CB -0.131 31.572 31.700 0.005 0.000 1.006 120 P HA 0.088 nan 4.420 nan 0.000 0.274 120 P C 0.004 177.231 177.300 -0.122 0.000 1.246 120 P CA -0.154 63.002 63.100 0.093 0.000 0.795 120 P CB 0.509 32.247 31.700 0.063 0.000 1.006 121 Q N 0.366 119.836 119.800 -0.550 0.000 2.428 121 Q HA 0.072 4.412 4.340 0.000 0.000 0.276 121 Q C 0.065 175.815 176.000 -0.416 0.000 1.059 121 Q CA 0.085 55.209 55.803 -1.132 0.000 0.923 121 Q CB 0.275 28.401 28.738 -1.019 0.000 1.283 121 Q HN 0.532 nan 8.270 nan 0.000 0.447 122 T N 0.137 114.520 114.554 -0.285 0.000 2.916 122 T HA 0.540 4.891 4.350 0.000 0.000 0.303 122 T C 0.232 174.891 174.700 -0.068 0.000 1.025 122 T CA -0.085 61.959 62.100 -0.093 0.000 1.142 122 T CB 1.044 69.899 68.868 -0.021 0.000 0.947 122 T HN 0.673 nan 8.240 nan 0.000 0.544 123 G N 1.381 110.174 108.800 -0.011 0.000 2.608 123 G HA2 0.484 4.444 3.960 0.000 0.000 0.291 123 G HA3 0.484 4.444 3.960 0.000 0.000 0.291 123 G C -0.059 174.860 174.900 0.033 0.000 1.425 123 G CA -0.807 44.293 45.100 -0.000 0.000 0.787 123 G HN 0.661 nan 8.290 nan 0.000 0.484 124 L N -0.257 120.965 121.223 -0.001 0.000 2.027 124 L HA 0.192 4.532 4.340 0.000 0.000 0.206 124 L C 1.330 178.182 176.870 -0.031 0.000 1.074 124 L CA 1.839 56.650 54.840 -0.048 0.000 0.745 124 L CB 0.001 41.968 42.059 -0.153 0.000 0.898 124 L HN 0.531 nan 8.230 nan 0.000 0.433 125 D N -0.857 119.533 120.400 -0.017 0.000 2.559 125 D HA 0.144 4.784 4.640 0.000 0.000 0.234 125 D C -0.236 176.109 176.300 0.074 0.000 1.226 125 D CA 0.024 54.042 54.000 0.029 0.000 0.830 125 D CB 0.544 41.333 40.800 -0.018 0.000 1.028 125 D HN -0.002 nan 8.370 nan 0.000 0.492 126 V N 4.251 124.220 119.914 0.092 0.000 2.439 126 V HA 0.122 4.242 4.120 0.000 0.000 0.271 126 V C -1.764 174.419 176.094 0.148 0.000 1.040 126 V CA -1.024 61.334 62.300 0.096 0.000 1.002 126 V CB 0.726 32.590 31.823 0.068 0.000 1.000 126 V HN 0.042 nan 8.190 nan 0.000 0.477 127 P HA 0.297 nan 4.420 nan 0.000 0.275 127 P C -1.294 176.117 177.300 0.185 0.000 1.228 127 P CA -0.161 63.015 63.100 0.127 0.000 0.786 127 P CB 0.979 32.722 31.700 0.072 0.000 0.927 128 Y N -0.279 119.980 120.300 -0.068 0.000 2.521 128 Y HA 0.352 4.902 4.550 0.000 0.000 0.328 128 Y C -0.947 174.802 175.900 -0.251 0.000 1.151 128 Y CA -0.399 57.587 58.100 -0.191 0.000 1.054 128 Y CB 1.925 40.220 38.460 -0.275 0.000 1.338 128 Y HN 0.438 nan 8.280 nan 0.000 0.453 129 T N 4.915 119.086 114.554 -0.638 0.000 2.809 129 T HA 0.683 5.034 4.350 0.000 0.000 0.284 129 T C -1.403 173.070 174.700 -0.378 0.000 0.992 129 T CA -0.196 61.690 62.100 -0.357 0.000 0.957 129 T CB -0.058 68.661 68.868 -0.249 0.000 0.942 129 T HN 0.307 nan 8.240 nan 0.000 0.439 130 F N 2.495 122.486 119.950 0.068 0.000 2.432 130 F HA 0.700 5.227 4.527 0.000 0.000 0.329 130 F C 1.197 177.038 175.800 0.068 0.000 1.076 130 F CA -0.455 57.606 58.000 0.102 0.000 1.018 130 F CB 1.713 40.800 39.000 0.145 0.000 1.201 130 F HN 0.794 nan 8.300 nan 0.000 0.489 131 G N 1.665 110.602 108.800 0.227 0.000 2.410 131 G HA2 0.669 4.629 3.960 0.000 0.000 0.330 131 G HA3 0.669 4.629 3.960 0.000 0.000 0.330 131 G C -1.666 173.156 174.900 -0.130 0.000 1.142 131 G CA -0.631 44.521 45.100 0.086 0.000 0.902 131 G HN 0.537 nan 8.290 nan 0.000 0.491 132 L N 1.598 122.751 121.223 -0.117 0.000 2.372 132 L HA 0.526 4.866 4.340 0.000 0.000 0.273 132 L C -0.559 176.250 176.870 -0.102 0.000 0.989 132 L CA -0.262 54.457 54.840 -0.201 0.000 0.841 132 L CB 1.684 43.600 42.059 -0.238 0.000 1.225 132 L HN 0.320 nan 8.230 nan 0.000 0.414 133 I N 2.100 122.557 120.570 -0.188 0.000 2.582 133 I HA 0.747 4.917 4.170 0.000 0.000 0.292 133 I C 0.025 175.974 176.117 -0.281 0.000 1.066 133 I CA -0.559 60.680 61.300 -0.102 0.000 1.053 133 I CB 2.366 40.313 38.000 -0.089 0.000 1.241 133 I HN 0.606 nan 8.210 nan 0.000 0.421 134 G N 2.013 110.724 108.800 -0.148 0.000 2.682 134 G HA2 0.511 4.471 3.960 0.000 0.000 0.300 134 G HA3 0.511 4.471 3.960 0.000 0.000 0.300 134 G C -1.126 173.792 174.900 0.029 0.000 1.391 134 G CA -0.467 44.480 45.100 -0.256 0.000 0.990 134 G HN 0.719 nan 8.290 nan 0.000 0.501 135 D N -0.221 120.252 120.400 0.121 0.000 2.697 135 D HA -0.187 4.453 4.640 0.000 0.000 0.235 135 D C 1.395 177.935 176.300 0.399 0.000 1.167 135 D CA 0.613 54.864 54.000 0.419 0.000 0.656 135 D CB -0.494 40.545 40.800 0.399 0.000 1.025 135 D HN 0.340 nan 8.370 nan 0.000 0.419 136 L N 0.301 121.909 121.223 0.642 0.000 1.961 136 L HA 0.100 4.440 4.340 0.000 0.000 0.210 136 L C 1.739 178.906 176.870 0.495 0.000 1.072 136 L CA 2.890 58.120 54.840 0.650 0.000 0.749 136 L CB -0.945 41.742 42.059 1.046 0.000 0.889 136 L HN 0.662 nan 8.230 nan 0.000 0.432 137 G N -0.812 108.381 108.800 0.654 0.000 2.642 137 G HA2 -0.286 3.674 3.960 0.000 0.000 0.231 137 G HA3 -0.286 3.674 3.960 0.000 0.000 0.231 137 G C -0.233 174.998 174.900 0.551 0.000 1.338 137 G CA 0.241 45.590 45.100 0.416 0.000 0.883 137 G HN 0.925 nan 8.290 nan 0.000 0.570 138 Q N -1.223 118.720 119.800 0.237 0.000 2.409 138 Q HA 0.542 4.882 4.340 0.000 0.000 0.345 138 Q C 0.173 176.066 176.000 -0.178 0.000 0.847 138 Q CA 0.179 55.999 55.803 0.029 0.000 1.092 138 Q CB 0.462 29.351 28.738 0.253 0.000 1.377 138 Q HN 1.327 nan 8.270 nan 0.000 0.399 139 S N -1.053 114.528 115.700 -0.198 0.000 2.745 139 S HA 0.491 4.961 4.470 0.000 0.000 0.292 139 S C 0.514 174.915 174.600 -0.330 0.000 1.133 139 S CA -0.637 57.407 58.200 -0.260 0.000 0.998 139 S CB 0.353 63.459 63.200 -0.157 0.000 1.087 139 S HN 0.238 nan 8.310 nan 0.000 0.551 140 F N 1.126 120.989 119.950 -0.146 0.000 2.154 140 F HA -0.107 4.420 4.527 0.000 0.000 0.301 140 F C 2.291 177.998 175.800 -0.155 0.000 1.087 140 F CA 1.672 59.588 58.000 -0.140 0.000 1.274 140 F CB -0.640 38.305 39.000 -0.092 0.000 1.009 140 F HN 0.568 nan 8.300 nan 0.000 0.485 141 D N -0.315 120.045 120.400 -0.067 0.000 2.144 141 D HA -0.138 4.502 4.640 0.000 0.000 0.199 141 D C 2.330 178.502 176.300 -0.214 0.000 0.984 141 D CA 1.657 55.498 54.000 -0.264 0.000 0.834 141 D CB -0.399 39.942 40.800 -0.765 0.000 0.955 141 D HN 0.225 nan 8.370 nan 0.000 0.465 142 S N 1.014 116.616 115.700 -0.163 0.000 2.370 142 S HA -0.197 4.273 4.470 0.000 0.000 0.226 142 S C 1.742 176.467 174.600 0.208 0.000 1.033 142 S CA 1.100 59.323 58.200 0.039 0.000 1.011 142 S CB -0.303 62.961 63.200 0.106 0.000 0.852 142 S HN 0.236 nan 8.310 nan 0.000 0.457 143 N N 1.076 119.850 118.700 0.124 0.000 2.188 143 N HA -0.070 4.670 4.740 0.000 0.000 0.184 143 N C 1.605 177.214 175.510 0.164 0.000 1.018 143 N CA 1.727 54.917 53.050 0.233 0.000 0.858 143 N CB -0.580 37.955 38.487 0.080 0.000 0.989 143 N HN 0.309 nan 8.380 nan 0.000 0.426 144 T N -0.887 113.714 114.554 0.079 0.000 2.708 144 T HA -0.092 4.258 4.350 0.000 0.000 0.266 144 T C 1.696 176.385 174.700 -0.018 0.000 1.037 144 T CA 1.822 63.947 62.100 0.041 0.000 1.146 144 T CB -0.715 68.133 68.868 -0.033 0.000 0.865 144 T HN 0.315 nan 8.240 nan 0.000 0.435 145 T N 2.465 117.000 114.554 -0.033 0.000 2.708 145 T HA -0.052 4.298 4.350 0.000 0.000 0.266 145 T C 1.879 176.595 174.700 0.027 0.000 1.037 145 T CA 0.853 62.939 62.100 -0.024 0.000 1.146 145 T CB -0.509 68.392 68.868 0.055 0.000 0.865 145 T HN 0.093 nan 8.240 nan 0.000 0.435 146 L N 1.232 122.522 121.223 0.112 0.000 2.083 146 L HA -0.049 4.291 4.340 0.000 0.000 0.209 146 L C 2.471 179.423 176.870 0.137 0.000 1.083 146 L CA 1.574 56.490 54.840 0.127 0.000 0.752 146 L CB -0.907 41.217 42.059 0.108 0.000 0.899 146 L HN 0.115 nan 8.230 nan 0.000 0.433 147 S N -1.305 114.484 115.700 0.148 0.000 2.348 147 S HA -0.210 4.260 4.470 0.000 0.000 0.221 147 S C 1.841 176.535 174.600 0.156 0.000 1.033 147 S CA 1.345 59.635 58.200 0.149 0.000 1.010 147 S CB -0.636 62.673 63.200 0.182 0.000 0.891 147 S HN 0.631 nan 8.310 nan 0.000 0.442 148 H N -1.248 117.823 119.070 0.002 0.000 2.390 148 H HA -0.171 4.385 4.556 0.000 0.000 0.298 148 H C 2.130 177.420 175.328 -0.064 0.000 1.106 148 H CA 1.809 57.861 56.048 0.007 0.000 1.297 148 H CB -0.211 29.612 29.762 0.102 0.000 1.375 148 H HN 0.468 nan 8.280 nan 0.000 0.509 149 Y N 2.041 122.192 120.300 -0.247 0.000 2.242 149 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 149 Y C 2.091 177.936 175.900 -0.092 0.000 1.137 149 Y CA 1.380 59.275 58.100 -0.340 0.000 1.181 149 Y CB -0.033 38.152 38.460 -0.457 0.000 0.989 149 Y HN 0.169 nan 8.280 nan 0.000 0.527 150 E N -0.004 120.102 120.200 -0.157 0.000 2.107 150 E HA -0.126 4.224 4.350 0.000 0.000 0.191 150 E C 1.894 178.386 176.600 -0.180 0.000 0.982 150 E CA 1.375 57.667 56.400 -0.180 0.000 0.809 150 E CB -0.196 29.489 29.700 -0.026 0.000 0.756 150 E HN 0.471 nan 8.360 nan 0.000 0.459 151 L N 1.062 122.212 121.223 -0.122 0.000 2.599 151 L HA 0.078 4.418 4.340 0.000 0.000 0.230 151 L C 1.182 177.974 176.870 -0.130 0.000 1.141 151 L CA -0.412 54.358 54.840 -0.116 0.000 0.877 151 L CB -0.000 41.996 42.059 -0.104 0.000 1.009 151 L HN -0.056 nan 8.230 nan 0.000 0.447 152 S N 1.570 117.182 115.700 -0.146 0.000 2.593 152 S HA -0.000 4.470 4.470 0.000 0.000 0.300 152 S C -0.709 173.815 174.600 -0.126 0.000 1.267 152 S CA -1.048 57.082 58.200 -0.116 0.000 1.065 152 S CB 0.639 63.767 63.200 -0.120 0.000 0.807 152 S HN 0.121 nan 8.310 nan 0.000 0.499 153 P HA -0.122 nan 4.420 nan 0.000 0.217 153 P C -0.252 176.992 177.300 -0.092 0.000 1.150 153 P CA 1.186 64.233 63.100 -0.089 0.000 0.832 153 P CB -0.159 31.498 31.700 -0.072 0.000 0.787 154 K N 1.844 122.186 120.400 -0.097 0.000 2.265 154 K HA 0.268 4.588 4.320 0.000 0.000 0.242 154 K C -0.168 176.349 176.600 -0.138 0.000 1.137 154 K CA -0.821 55.405 56.287 -0.101 0.000 1.082 154 K CB -0.273 32.175 32.500 -0.086 0.000 1.731 154 K HN 0.034 nan 8.250 nan 0.000 0.392 155 K N 0.538 120.845 120.400 -0.155 0.000 2.510 155 K HA -0.064 4.256 4.320 0.000 0.000 0.272 155 K C 0.330 176.800 176.600 -0.216 0.000 1.025 155 K CA 0.319 56.485 56.287 -0.202 0.000 1.134 155 K CB -0.100 32.303 32.500 -0.162 0.000 0.827 155 K HN 0.526 nan 8.250 nan 0.000 0.485 156 G N 2.312 110.943 108.800 -0.282 0.000 2.415 156 G HA2 0.118 4.078 3.960 0.000 0.000 0.269 156 G HA3 0.118 4.078 3.960 0.000 0.000 0.269 156 G C -0.204 174.640 174.900 -0.093 0.000 1.209 156 G CA -0.825 44.198 45.100 -0.128 0.000 0.835 156 G HN 0.814 nan 8.290 nan 0.000 0.534 157 Q N -0.254 119.439 119.800 -0.179 0.000 2.317 157 Q HA 0.190 4.530 4.340 0.000 0.000 0.220 157 Q C -0.118 175.914 176.000 0.052 0.000 0.873 157 Q CA 0.456 56.153 55.803 -0.176 0.000 0.936 157 Q CB 1.094 29.469 28.738 -0.605 0.000 1.105 157 Q HN 0.478 nan 8.270 nan 0.000 0.520 158 T N 0.133 114.756 114.554 0.114 0.000 3.087 158 T HA 0.287 4.637 4.350 0.000 0.000 0.351 158 T C -1.297 173.492 174.700 0.148 0.000 1.520 158 T CA -0.530 61.708 62.100 0.229 0.000 1.111 158 T CB 2.289 71.404 68.868 0.412 0.000 1.353 158 T HN -0.177 nan 8.240 nan 0.000 0.481 159 V N 3.578 123.415 119.914 -0.129 0.000 2.547 159 V HA 0.566 4.686 4.120 0.000 0.000 0.299 159 V C -0.394 175.532 176.094 -0.280 0.000 1.040 159 V CA -0.839 61.182 62.300 -0.464 0.000 0.913 159 V CB 1.615 32.567 31.823 -1.452 0.000 0.992 159 V HN 0.673 nan 8.190 nan 0.000 0.449 160 L N 4.763 125.845 121.223 -0.234 0.000 2.276 160 L HA 0.470 4.810 4.340 0.000 0.000 0.286 160 L C -0.821 175.975 176.870 -0.123 0.000 1.024 160 L CA -0.220 54.522 54.840 -0.163 0.000 0.826 160 L CB 1.011 42.914 42.059 -0.261 0.000 1.211 160 L HN 0.505 nan 8.230 nan 0.000 0.422 161 F N 3.253 123.132 119.950 -0.117 0.000 2.411 161 F HA 0.217 4.744 4.527 0.000 0.000 0.355 161 F C 0.688 176.594 175.800 0.176 0.000 1.117 161 F CA -0.041 58.000 58.000 0.067 0.000 1.139 161 F CB 1.585 40.762 39.000 0.296 0.000 1.120 161 F HN 0.112 nan 8.300 nan 0.000 0.493 162 V N 5.630 125.371 119.914 -0.288 0.000 3.577 162 V HA 0.426 4.546 4.120 0.000 0.000 0.294 162 V C 0.530 176.709 176.094 0.142 0.000 1.317 162 V CA 1.066 63.348 62.300 -0.029 0.000 1.169 162 V CB -0.725 31.085 31.823 -0.020 0.000 1.011 162 V HN 1.077 nan 8.190 nan 0.000 0.426 163 G N -0.173 108.662 108.800 0.058 0.000 2.484 163 G HA2 0.106 4.066 3.960 0.000 0.000 0.685 163 G HA3 0.106 4.066 3.960 0.000 0.000 0.685 163 G C -0.871 174.122 174.900 0.155 0.000 1.294 163 G CA -0.503 44.704 45.100 0.179 0.000 0.879 163 G HN 0.216 nan 8.290 nan 0.000 0.646 164 D N -0.726 119.655 120.400 -0.031 0.000 4.044 164 D HA -0.117 4.523 4.640 0.000 0.000 0.242 164 D C 1.219 177.629 176.300 0.182 0.000 1.076 164 D CA 1.209 55.156 54.000 -0.088 0.000 1.171 164 D CB -0.718 40.095 40.800 0.021 0.000 0.866 164 D HN 0.540 nan 8.370 nan 0.000 0.413 165 L N 1.578 122.746 121.223 -0.092 0.000 2.046 165 L HA 0.007 4.347 4.340 0.000 0.000 0.203 165 L C 2.672 178.924 176.870 -1.031 0.000 1.111 165 L CA 2.016 56.558 54.840 -0.496 0.000 0.769 165 L CB -1.129 40.339 42.059 -0.986 0.000 0.914 165 L HN 0.491 nan 8.230 nan 0.000 0.448 166 S N -3.053 111.738 115.700 -1.515 0.000 2.470 166 S HA -0.074 4.396 4.470 0.000 0.000 0.222 166 S C 0.766 175.059 174.600 -0.512 0.000 1.024 166 S CA 0.120 57.517 58.200 -1.337 0.000 0.931 166 S CB -0.443 61.732 63.200 -1.709 0.000 0.791 166 S HN 0.367 nan 8.310 nan 0.000 0.513 167 Y N 0.002 119.914 120.300 -0.647 0.000 4.604 167 Y HA -0.332 4.218 4.550 0.000 0.000 0.230 167 Y C 1.660 177.375 175.900 -0.309 0.000 1.066 167 Y CA -0.081 57.780 58.100 -0.398 0.000 1.990 167 Y CB -2.031 36.282 38.460 -0.244 0.000 1.619 167 Y HN 0.459 nan 8.280 nan 0.000 0.649 168 A N 0.506 123.035 122.820 -0.485 0.000 2.131 168 A HA -0.206 4.114 4.320 0.000 0.000 0.220 168 A C 1.951 179.442 177.584 -0.154 0.000 1.158 168 A CA 1.652 53.461 52.037 -0.380 0.000 0.665 168 A CB -0.426 18.110 19.000 -0.773 0.000 0.795 168 A HN 0.617 nan 8.150 nan 0.000 0.460 169 D N -0.622 119.636 120.400 -0.235 0.000 2.363 169 D HA -0.099 4.541 4.640 0.000 0.000 0.226 169 D C 1.503 177.629 176.300 -0.290 0.000 1.020 169 D CA 0.357 54.078 54.000 -0.465 0.000 0.892 169 D CB -0.406 40.052 40.800 -0.570 0.000 0.900 169 D HN 0.510 nan 8.370 nan 0.000 0.531 170 R N -0.970 119.486 120.500 -0.074 0.000 2.246 170 R HA 0.082 4.422 4.340 0.000 0.000 0.199 170 R C 0.094 176.269 176.300 -0.208 0.000 0.984 170 R CA 0.065 56.074 56.100 -0.153 0.000 1.015 170 R CB 0.098 30.241 30.300 -0.261 0.000 0.930 170 R HN 0.180 nan 8.270 nan 0.000 0.475 171 Y N 1.647 121.877 120.300 -0.117 0.000 2.326 171 Y HA 0.192 4.742 4.550 0.000 0.000 0.324 171 Y C -1.770 174.128 175.900 -0.004 0.000 1.291 171 Y CA -2.951 55.113 58.100 -0.060 0.000 1.348 171 Y CB 0.004 38.428 38.460 -0.060 0.000 1.294 171 Y HN -0.079 nan 8.280 nan 0.000 0.525 172 P HA -0.050 nan 4.420 nan 0.000 0.267 172 P C -0.829 176.579 177.300 0.180 0.000 1.209 172 P CA 0.418 63.596 63.100 0.130 0.000 0.763 172 P CB 0.273 32.033 31.700 0.101 0.000 0.816 173 N N 1.746 120.550 118.700 0.174 0.000 2.741 173 N HA -0.203 4.537 4.740 0.000 0.000 0.251 173 N C -0.166 175.536 175.510 0.320 0.000 1.112 173 N CA 0.431 53.583 53.050 0.170 0.000 0.750 173 N CB -1.851 36.757 38.487 0.201 0.000 1.119 173 N HN 0.724 nan 8.380 nan 0.000 0.561 174 H N -1.989 117.130 119.070 0.082 0.000 2.776 174 H HA -0.192 4.364 4.556 0.000 0.000 0.300 174 H C -0.121 175.152 175.328 -0.092 0.000 1.161 174 H CA 0.471 56.505 56.048 -0.022 0.000 1.147 174 H CB -1.099 28.555 29.762 -0.178 0.000 1.366 174 H HN 0.418 nan 8.280 nan 0.000 0.397 175 D N 1.265 121.730 120.400 0.109 0.000 7.612 175 D HA -0.166 4.474 4.640 0.000 0.000 0.171 175 D C 0.919 177.097 176.300 -0.203 0.000 1.375 175 D CA 0.728 54.719 54.000 -0.015 0.000 0.857 175 D CB -0.461 40.321 40.800 -0.030 0.000 1.630 175 D HN 0.597 nan 8.370 nan 0.000 0.943 176 N N 1.801 120.275 118.700 -0.377 0.000 2.585 176 N HA -0.124 4.616 4.740 0.000 0.000 0.188 176 N C 1.699 176.950 175.510 -0.433 0.000 1.102 176 N CA 0.051 52.761 53.050 -0.566 0.000 0.920 176 N CB 0.399 38.077 38.487 -1.348 0.000 0.963 176 N HN 0.250 nan 8.380 nan 0.000 0.447 177 V N 1.111 120.864 119.914 -0.268 0.000 2.490 177 V HA -0.166 3.954 4.120 0.000 0.000 0.250 177 V C 2.203 178.188 176.094 -0.182 0.000 1.061 177 V CA 1.329 63.574 62.300 -0.092 0.000 1.064 177 V CB -0.331 31.463 31.823 -0.048 0.000 0.670 177 V HN 0.283 nan 8.190 nan 0.000 0.461 178 R N -1.537 118.769 120.500 -0.324 0.000 2.237 178 R HA -0.129 4.211 4.340 0.000 0.000 0.219 178 R C 1.899 178.049 176.300 -0.250 0.000 1.080 178 R CA 0.916 56.759 56.100 -0.430 0.000 0.995 178 R CB -0.609 29.266 30.300 -0.708 0.000 0.875 178 R HN 0.639 nan 8.270 nan 0.000 0.462 179 W N 0.752 121.954 121.300 -0.164 0.000 2.494 179 W HA -0.054 4.606 4.660 0.000 0.000 0.286 179 W C 1.768 178.328 176.519 0.068 0.000 1.218 179 W CA 0.327 57.653 57.345 -0.032 0.000 1.313 179 W CB 0.107 29.531 29.460 -0.060 0.000 1.105 179 W HN 0.046 nan 8.180 nan 0.000 0.561 180 D N -0.333 120.212 120.400 0.243 0.000 2.084 180 D HA -0.190 4.450 4.640 0.000 0.000 0.194 180 D C 2.169 178.535 176.300 0.109 0.000 0.990 180 D CA 2.566 56.670 54.000 0.174 0.000 0.826 180 D CB -1.022 39.846 40.800 0.113 0.000 0.971 180 D HN 0.190 nan 8.370 nan 0.000 0.453 181 T N -1.608 112.895 114.554 -0.086 0.000 2.720 181 T HA -0.240 4.110 4.350 0.000 0.000 0.268 181 T C 1.919 176.626 174.700 0.012 0.000 1.037 181 T CA 1.133 63.021 62.100 -0.354 0.000 1.144 181 T CB -1.020 67.122 68.868 -1.210 0.000 0.864 181 T HN 0.252 nan 8.240 nan 0.000 0.444 182 W N 2.397 123.685 121.300 -0.019 0.000 2.392 182 W HA 0.155 4.815 4.660 0.000 0.000 0.279 182 W C 2.443 179.131 176.519 0.281 0.000 1.225 182 W CA 0.913 58.410 57.345 0.254 0.000 1.233 182 W CB -0.544 28.997 29.460 0.135 0.000 1.122 182 W HN 0.380 nan 8.180 nan 0.000 0.561 183 G N -0.005 109.044 108.800 0.414 0.000 2.394 183 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 183 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 183 G C 1.556 176.534 174.900 0.130 0.000 1.165 183 G CA 0.754 46.011 45.100 0.261 0.000 0.784 183 G HN 0.250 nan 8.290 nan 0.000 0.535 184 R N -0.757 119.858 120.500 0.192 0.000 2.073 184 R HA 0.071 4.411 4.340 0.000 0.000 0.229 184 R C 2.275 178.698 176.300 0.205 0.000 1.120 184 R CA 0.957 57.176 56.100 0.198 0.000 0.967 184 R CB -0.572 29.875 30.300 0.245 0.000 0.862 184 R HN 0.375 nan 8.270 nan 0.000 0.436 185 F N 2.423 122.448 119.950 0.125 0.000 2.069 185 F HA -0.233 4.294 4.527 0.000 0.000 0.298 185 F C 2.192 177.903 175.800 -0.150 0.000 1.113 185 F CA 2.144 60.162 58.000 0.030 0.000 1.214 185 F CB -0.825 38.254 39.000 0.131 0.000 0.978 185 F HN -0.007 nan 8.300 nan 0.000 0.474 186 T N -2.523 111.586 114.554 -0.741 0.000 3.088 186 T HA -0.036 4.314 4.350 0.000 0.000 0.259 186 T C 1.779 176.175 174.700 -0.507 0.000 1.122 186 T CA 0.758 62.286 62.100 -0.953 0.000 1.095 186 T CB -0.577 67.487 68.868 -1.340 0.000 0.930 186 T HN 0.570 nan 8.240 nan 0.000 0.508 187 E N 2.297 122.345 120.200 -0.254 0.000 2.114 187 E HA -0.307 4.043 4.350 0.000 0.000 0.199 187 E C 2.413 179.017 176.600 0.007 0.000 1.008 187 E CA 1.477 57.815 56.400 -0.103 0.000 0.810 187 E CB -0.222 29.485 29.700 0.011 0.000 0.739 187 E HN 0.715 nan 8.360 nan 0.000 0.456 188 R N 0.001 120.533 120.500 0.054 0.000 2.316 188 R HA -0.116 4.224 4.340 0.000 0.000 0.232 188 R C 1.981 178.444 176.300 0.272 0.000 1.137 188 R CA 1.674 57.893 56.100 0.199 0.000 1.012 188 R CB -0.201 30.160 30.300 0.100 0.000 0.859 188 R HN 0.043 nan 8.270 nan 0.000 0.474 189 S N -0.250 115.547 115.700 0.162 0.000 3.148 189 S HA 0.064 4.534 4.470 0.000 0.000 0.246 189 S C 1.618 176.369 174.600 0.253 0.000 1.041 189 S CA 0.179 58.559 58.200 0.300 0.000 0.813 189 S CB 0.205 63.649 63.200 0.405 0.000 0.813 189 S HN 0.149 nan 8.310 nan 0.000 0.546 190 V N 2.821 122.629 119.914 -0.176 0.000 3.186 190 V HA 0.117 4.237 4.120 0.000 0.000 0.270 190 V C 2.358 178.403 176.094 -0.081 0.000 1.149 190 V CA 1.416 63.501 62.300 -0.359 0.000 1.160 190 V CB -1.345 30.032 31.823 -0.743 0.000 0.758 190 V HN 0.561 nan 8.190 nan 0.000 0.516 191 A N -1.494 121.269 122.820 -0.095 0.000 2.081 191 A HA 0.102 4.422 4.320 0.000 0.000 0.214 191 A C 1.847 179.273 177.584 -0.262 0.000 1.158 191 A CA 0.649 52.492 52.037 -0.324 0.000 0.724 191 A CB -0.246 18.310 19.000 -0.740 0.000 0.826 191 A HN 0.549 nan 8.150 nan 0.000 0.463 192 Y N -0.208 120.215 120.300 0.206 0.000 2.535 192 Y HA 0.202 4.752 4.550 0.000 0.000 0.266 192 Y C 0.946 177.014 175.900 0.280 0.000 1.088 192 Y CA 0.428 58.692 58.100 0.273 0.000 1.285 192 Y CB 0.475 39.066 38.460 0.217 0.000 1.166 192 Y HN 0.514 nan 8.280 nan 0.000 0.525 193 Q N 0.784 120.819 119.800 0.393 0.000 2.345 193 Q HA 0.445 4.785 4.340 0.000 0.000 0.275 193 Q C -3.221 172.992 176.000 0.355 0.000 1.063 193 Q CA -2.496 53.518 55.803 0.351 0.000 0.819 193 Q CB 3.088 32.042 28.738 0.361 0.000 1.356 193 Q HN -0.178 nan 8.270 nan 0.000 0.418 194 P HA 0.051 nan 4.420 nan 0.000 0.269 194 P C -1.264 176.261 177.300 0.376 0.000 1.215 194 P CA 0.107 63.345 63.100 0.231 0.000 0.780 194 P CB 0.410 32.175 31.700 0.108 0.000 0.898 195 W N 1.739 122.918 121.300 -0.201 0.000 2.739 195 W HA 0.342 5.002 4.660 0.000 0.000 0.331 195 W C -0.467 175.659 176.519 -0.656 0.000 1.049 195 W CA -0.564 56.507 57.345 -0.456 0.000 1.234 195 W CB 1.125 30.093 29.460 -0.820 0.000 1.404 195 W HN 0.108 nan 8.180 nan 0.000 0.477 196 I N 2.977 123.426 120.570 -0.202 0.000 2.312 196 I HA 0.167 4.337 4.170 0.000 0.000 0.291 196 I C -0.296 175.841 176.117 0.034 0.000 1.031 196 I CA -1.551 59.718 61.300 -0.051 0.000 1.293 196 I CB -0.512 37.531 38.000 0.072 0.000 1.403 196 I HN 0.374 nan 8.210 nan 0.000 0.484 197 W N 5.568 127.167 121.300 0.498 0.000 2.272 197 W HA 0.444 5.104 4.660 0.000 0.000 0.318 197 W C 0.300 177.125 176.519 0.509 0.000 1.255 197 W CA -0.390 57.272 57.345 0.529 0.000 1.200 197 W CB 0.871 30.645 29.460 0.525 0.000 1.170 197 W HN 0.338 nan 8.180 nan 0.000 0.549 198 T N 2.342 117.323 114.554 0.712 0.000 2.879 198 T HA 0.539 4.889 4.350 0.000 0.000 0.290 198 T C -0.312 174.574 174.700 0.309 0.000 0.993 198 T CA -0.667 61.700 62.100 0.445 0.000 0.975 198 T CB 1.224 70.280 68.868 0.313 0.000 0.981 198 T HN 0.508 nan 8.240 nan 0.000 0.439 199 A N 2.553 125.470 122.820 0.161 0.000 2.409 199 A HA 0.723 5.043 4.320 0.000 0.000 0.262 199 A C 0.768 178.350 177.584 -0.003 0.000 1.113 199 A CA -0.251 51.703 52.037 -0.138 0.000 0.790 199 A CB 0.101 18.942 19.000 -0.264 0.000 1.046 199 A HN 0.958 nan 8.150 nan 0.000 0.496 200 G N 0.650 109.341 108.800 -0.183 0.000 2.597 200 G HA2 0.402 4.362 3.960 0.000 0.000 0.317 200 G HA3 0.402 4.362 3.960 0.000 0.000 0.317 200 G C 0.746 175.474 174.900 -0.287 0.000 1.230 200 G CA -0.057 44.747 45.100 -0.493 0.000 0.996 200 G HN 0.793 nan 8.290 nan 0.000 0.490 201 N N -0.709 117.708 118.700 -0.472 0.000 2.289 201 N HA -0.175 4.565 4.740 0.000 0.000 0.184 201 N C 0.974 176.174 175.510 -0.518 0.000 1.016 201 N CA 1.128 53.718 53.050 -0.767 0.000 0.872 201 N CB -0.320 37.641 38.487 -0.876 0.000 0.973 201 N HN 0.586 nan 8.380 nan 0.000 0.433 202 H N -0.218 118.629 119.070 -0.372 0.000 2.556 202 H HA 0.125 4.681 4.556 0.000 0.000 0.268 202 H C 0.597 175.768 175.328 -0.262 0.000 0.996 202 H CA 0.476 56.304 56.048 -0.368 0.000 1.157 202 H CB 0.588 29.971 29.762 -0.631 0.000 1.355 202 H HN 0.371 nan 8.280 nan 0.000 0.597 203 E N -0.177 119.949 120.200 -0.124 0.000 2.431 203 E HA 0.078 4.428 4.350 0.000 0.000 0.200 203 E C 2.043 178.619 176.600 -0.040 0.000 0.995 203 E CA -0.123 56.296 56.400 0.032 0.000 0.915 203 E CB 0.360 30.003 29.700 -0.096 0.000 0.930 203 E HN 0.371 nan 8.360 nan 0.000 0.496 204 I N 1.316 121.677 120.570 -0.348 0.000 2.127 204 I HA -0.273 3.897 4.170 0.000 0.000 0.241 204 I C 0.326 176.283 176.117 -0.267 0.000 1.075 204 I CA 1.070 61.940 61.300 -0.717 0.000 1.334 204 I CB -0.338 37.312 38.000 -0.584 0.000 1.040 204 I HN 0.116 nan 8.210 nan 0.000 0.405 205 E N 0.555 120.732 120.200 -0.039 0.000 2.228 205 E HA -0.278 4.072 4.350 0.000 0.000 0.213 205 E C -0.355 176.430 176.600 0.309 0.000 1.282 205 E CA 0.067 56.621 56.400 0.257 0.000 0.707 205 E CB -1.645 28.274 29.700 0.364 0.000 1.150 205 E HN 0.326 nan 8.360 nan 0.000 0.362 206 F N 1.094 121.061 119.950 0.028 0.000 2.405 206 F HA 0.414 4.941 4.527 0.000 0.000 0.358 206 F C 0.213 176.030 175.800 0.028 0.000 1.151 206 F CA -0.724 57.267 58.000 -0.015 0.000 1.161 206 F CB 0.634 39.578 39.000 -0.095 0.000 1.245 206 F HN 0.083 nan 8.300 nan 0.000 0.545 207 A N 8.558 131.141 122.820 -0.395 0.000 2.978 207 A HA 0.475 4.795 4.320 0.000 0.000 0.341 207 A C -2.123 175.134 177.584 -0.546 0.000 1.105 207 A CA -1.319 50.461 52.037 -0.428 0.000 0.819 207 A CB 0.027 18.840 19.000 -0.312 0.000 1.080 207 A HN 0.543 nan 8.150 nan 0.000 0.476 208 P HA -0.221 nan 4.420 nan 0.000 0.216 208 P C 1.004 178.124 177.300 -0.300 0.000 1.150 208 P CA 1.676 64.480 63.100 -0.494 0.000 0.843 208 P CB 0.320 31.747 31.700 -0.456 0.000 0.787 209 E N 0.381 120.416 120.200 -0.276 0.000 2.065 209 E HA -0.193 4.157 4.350 0.000 0.000 0.201 209 E C 1.760 178.212 176.600 -0.248 0.000 1.016 209 E CA 1.362 57.633 56.400 -0.216 0.000 0.818 209 E CB -1.447 28.133 29.700 -0.200 0.000 0.749 209 E HN 0.440 nan 8.360 nan 0.000 0.453 210 I N -2.061 118.296 120.570 -0.355 0.000 3.812 210 I HA 0.220 4.390 4.170 0.000 0.000 0.319 210 I C 0.256 176.231 176.117 -0.237 0.000 1.353 210 I CA -0.143 60.891 61.300 -0.444 0.000 1.170 210 I CB -0.297 37.199 38.000 -0.841 0.000 1.057 210 I HN 0.012 nan 8.210 nan 0.000 0.411 211 N N 2.651 121.227 118.700 -0.206 0.000 2.735 211 N HA -0.161 4.579 4.740 0.000 0.000 0.248 211 N C -0.590 174.796 175.510 -0.206 0.000 1.083 211 N CA 0.853 53.811 53.050 -0.153 0.000 0.703 211 N CB -0.397 38.054 38.487 -0.060 0.000 1.005 211 N HN 0.576 nan 8.380 nan 0.000 0.550 212 E N 0.070 120.078 120.200 -0.321 0.000 2.256 212 E HA 0.223 4.573 4.350 0.000 0.000 0.243 212 E C 1.078 177.560 176.600 -0.196 0.000 0.925 212 E CA -0.163 56.024 56.400 -0.354 0.000 0.748 212 E CB 0.590 29.832 29.700 -0.764 0.000 1.206 212 E HN 0.393 nan 8.360 nan 0.000 0.428 213 T N -1.403 113.122 114.554 -0.049 0.000 3.069 213 T HA 0.124 4.474 4.350 0.000 0.000 0.252 213 T C 0.630 175.490 174.700 0.267 0.000 1.053 213 T CA -0.266 61.932 62.100 0.164 0.000 0.964 213 T CB 0.401 69.375 68.868 0.176 0.000 1.005 213 T HN 0.181 nan 8.240 nan 0.000 0.532 214 E N 2.933 123.227 120.200 0.157 0.000 2.089 214 E HA 0.318 4.668 4.350 0.000 0.000 0.284 214 E C -2.644 174.037 176.600 0.135 0.000 1.023 214 E CA -2.663 53.821 56.400 0.141 0.000 0.819 214 E CB 0.727 30.505 29.700 0.131 0.000 1.076 214 E HN 0.169 nan 8.360 nan 0.000 0.396 215 P HA -0.041 nan 4.420 nan 0.000 0.266 215 P C -0.719 176.543 177.300 -0.063 0.000 1.195 215 P CA 0.186 63.169 63.100 -0.194 0.000 0.768 215 P CB 0.121 31.583 31.700 -0.397 0.000 0.838 216 F N -0.722 119.255 119.950 0.046 0.000 3.006 216 F HA -0.284 4.243 4.527 0.000 0.000 0.289 216 F C 1.757 177.667 175.800 0.184 0.000 0.772 216 F CA 1.182 59.246 58.000 0.108 0.000 1.162 216 F CB -2.097 36.896 39.000 -0.011 0.000 1.382 216 F HN 0.368 nan 8.300 nan 0.000 0.406 217 K N 0.711 121.283 120.400 0.288 0.000 1.978 217 K HA -0.175 4.145 4.320 0.000 0.000 0.214 217 K C -0.694 175.955 176.600 0.082 0.000 1.049 217 K CA 2.335 58.768 56.287 0.243 0.000 0.939 217 K CB -0.867 31.815 32.500 0.304 0.000 0.721 217 K HN 0.186 nan 8.250 nan 0.000 0.441 218 P HA -0.182 nan 4.420 nan 0.000 0.214 218 P C 1.216 178.211 177.300 -0.507 0.000 1.163 218 P CA 1.226 64.053 63.100 -0.455 0.000 0.889 218 P CB -0.168 31.283 31.700 -0.415 0.000 0.790 219 F N 1.545 121.232 119.950 -0.438 0.000 2.043 219 F HA -0.274 4.253 4.527 0.000 0.000 0.297 219 F C 2.293 178.022 175.800 -0.118 0.000 1.121 219 F CA 2.435 60.236 58.000 -0.331 0.000 1.199 219 F CB -1.239 37.763 39.000 0.003 0.000 0.968 219 F HN -0.048 nan 8.300 nan 0.000 0.478 220 S N -1.001 114.609 115.700 -0.150 0.000 2.400 220 S HA -0.274 4.196 4.470 0.000 0.000 0.232 220 S C 1.974 176.371 174.600 -0.338 0.000 1.025 220 S CA 1.383 59.393 58.200 -0.317 0.000 0.993 220 S CB -1.433 61.713 63.200 -0.090 0.000 0.808 220 S HN 0.537 nan 8.310 nan 0.000 0.478 221 Y N 1.989 122.101 120.300 -0.314 0.000 2.220 221 Y HA 0.158 4.708 4.550 0.000 0.000 0.291 221 Y C 2.885 178.678 175.900 -0.179 0.000 1.129 221 Y CA 1.239 59.197 58.100 -0.237 0.000 1.161 221 Y CB -0.152 38.021 38.460 -0.479 0.000 0.997 221 Y HN 0.179 nan 8.280 nan 0.000 0.522 222 R N -1.595 118.769 120.500 -0.227 0.000 2.093 222 R HA -0.046 4.294 4.340 0.000 0.000 0.224 222 R C -0.557 175.357 176.300 -0.643 0.000 1.101 222 R CA 0.821 56.662 56.100 -0.432 0.000 0.979 222 R CB -0.101 29.812 30.300 -0.645 0.000 0.877 222 R HN 0.173 nan 8.270 nan 0.000 0.441 223 Y N 0.333 120.391 120.300 -0.404 0.000 2.345 223 Y HA 0.320 4.870 4.550 0.000 0.000 0.331 223 Y C -0.084 175.609 175.900 -0.345 0.000 0.959 223 Y CA -0.744 57.083 58.100 -0.455 0.000 1.204 223 Y CB 0.954 38.763 38.460 -1.086 0.000 1.135 223 Y HN -0.042 nan 8.280 nan 0.000 0.477 224 H N 1.979 120.868 119.070 -0.301 0.000 2.483 224 H HA 0.727 5.283 4.556 0.000 0.000 0.338 224 H C -0.516 174.718 175.328 -0.156 0.000 1.152 224 H CA -1.116 54.705 56.048 -0.377 0.000 1.264 224 H CB 2.197 31.589 29.762 -0.617 0.000 1.510 224 H HN 0.501 nan 8.280 nan 0.000 0.530 225 V N -0.111 119.713 119.914 -0.151 0.000 3.040 225 V HA 0.351 4.471 4.120 0.000 0.000 0.312 225 V C -2.584 173.309 176.094 -0.335 0.000 1.115 225 V CA -2.317 59.825 62.300 -0.264 0.000 0.998 225 V CB 2.379 33.809 31.823 -0.655 0.000 1.042 225 V HN 0.673 nan 8.190 nan 0.000 0.433 226 P HA 0.141 nan 4.420 nan 0.000 0.220 226 P C 0.472 177.600 177.300 -0.288 0.000 1.778 226 P CA -0.101 62.826 63.100 -0.289 0.000 0.912 226 P CB -0.757 30.858 31.700 -0.142 0.000 1.861 227 Y N -0.199 119.849 120.300 -0.420 0.000 2.333 227 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 227 Y C 1.750 177.546 175.900 -0.174 0.000 1.144 227 Y CA 0.936 58.842 58.100 -0.324 0.000 1.228 227 Y CB -1.268 36.880 38.460 -0.521 0.000 0.985 227 Y HN 0.024 nan 8.280 nan 0.000 0.542 228 E N 0.886 120.698 120.200 -0.647 0.000 2.268 228 E HA -0.079 4.271 4.350 0.000 0.000 0.195 228 E C 2.352 178.878 176.600 -0.124 0.000 0.995 228 E CA 0.687 56.862 56.400 -0.374 0.000 0.836 228 E CB -0.186 29.202 29.700 -0.520 0.000 0.763 228 E HN 0.647 nan 8.360 nan 0.000 0.491 229 A N 1.151 123.909 122.820 -0.103 0.000 2.070 229 A HA -0.143 4.177 4.320 0.000 0.000 0.220 229 A C 2.039 179.678 177.584 0.092 0.000 1.159 229 A CA 1.612 53.643 52.037 -0.010 0.000 0.656 229 A CB -0.199 18.795 19.000 -0.009 0.000 0.800 229 A HN 0.258 nan 8.150 nan 0.000 0.453 230 S N -2.685 113.130 115.700 0.191 0.000 2.601 230 S HA 0.394 4.864 4.470 0.000 0.000 0.244 230 S C 0.332 175.210 174.600 0.463 0.000 1.001 230 S CA 0.284 58.691 58.200 0.345 0.000 0.984 230 S CB 0.416 63.949 63.200 0.554 0.000 0.842 230 S HN 0.369 nan 8.310 nan 0.000 0.474 231 Q N 0.607 120.582 119.800 0.290 0.000 2.460 231 Q HA -0.156 4.184 4.340 0.000 0.000 0.248 231 Q C 0.189 176.434 176.000 0.409 0.000 0.847 231 Q CA 1.044 57.026 55.803 0.298 0.000 1.214 231 Q CB -2.515 26.390 28.738 0.278 0.000 1.523 231 Q HN 0.756 nan 8.270 nan 0.000 0.602 232 S N -1.089 114.796 115.700 0.309 0.000 2.617 232 S HA 0.500 4.970 4.470 0.000 0.000 0.269 232 S C 1.108 175.748 174.600 0.067 0.000 1.292 232 S CA 0.282 58.490 58.200 0.012 0.000 1.010 232 S CB 0.948 63.870 63.200 -0.464 0.000 0.944 232 S HN 0.455 nan 8.310 nan 0.000 0.536 233 T N -0.397 114.123 114.554 -0.057 0.000 3.129 233 T HA 0.403 4.753 4.350 0.000 0.000 0.267 233 T C 0.153 174.575 174.700 -0.463 0.000 1.018 233 T CA -0.227 61.834 62.100 -0.065 0.000 0.903 233 T CB -0.124 68.787 68.868 0.071 0.000 1.067 233 T HN 0.452 nan 8.240 nan 0.000 0.549 234 S N 1.523 116.573 115.700 -1.084 0.000 2.537 234 S HA 0.514 4.984 4.470 0.000 0.000 0.270 234 S C -2.634 170.697 174.600 -2.114 0.000 1.142 234 S CA -1.247 55.953 58.200 -1.668 0.000 0.870 234 S CB 2.249 64.390 63.200 -1.765 0.000 1.112 234 S HN -0.069 nan 8.310 nan 0.000 0.466 235 P HA 0.153 nan 4.420 nan 0.000 0.245 235 P C 0.587 177.235 177.300 -1.087 0.000 1.212 235 P CA 0.451 62.581 63.100 -1.615 0.000 0.774 235 P CB -0.301 30.565 31.700 -1.391 0.000 0.999 236 F N -0.983 118.613 119.950 -0.590 0.000 2.765 236 F HA 0.209 4.736 4.527 0.000 0.000 0.302 236 F C 0.616 176.480 175.800 0.107 0.000 1.111 236 F CA -0.582 57.295 58.000 -0.205 0.000 1.359 236 F CB -0.128 38.712 39.000 -0.268 0.000 1.097 236 F HN -0.030 nan 8.300 nan 0.000 0.577 237 W N 0.311 121.597 121.300 -0.022 0.000 3.439 237 W HA 0.585 5.245 4.660 0.000 0.000 0.323 237 W C -1.612 174.676 176.519 -0.386 0.000 1.174 237 W CA -2.119 55.116 57.345 -0.184 0.000 1.224 237 W CB -0.166 29.142 29.460 -0.254 0.000 1.348 237 W HN 0.039 nan 8.180 nan 0.000 0.498 238 Y N 0.445 120.553 120.300 -0.320 0.000 2.814 238 Y HA 0.766 5.316 4.550 0.000 0.000 0.348 238 Y C -1.015 175.044 175.900 0.265 0.000 1.245 238 Y CA -1.366 56.592 58.100 -0.236 0.000 1.086 238 Y CB 0.368 38.773 38.460 -0.090 0.000 1.373 238 Y HN 0.891 nan 8.280 nan 0.000 0.451 239 S N 1.308 117.287 115.700 0.465 0.000 2.595 239 S HA 0.940 5.410 4.470 0.000 0.000 0.281 239 S C -1.071 173.690 174.600 0.268 0.000 1.117 239 S CA -0.333 58.061 58.200 0.324 0.000 0.873 239 S CB 2.224 65.714 63.200 0.483 0.000 1.108 239 S HN 1.424 nan 8.310 nan 0.000 0.477 240 I N -2.090 118.552 120.570 0.120 0.000 2.913 240 I HA 0.668 4.838 4.170 0.000 0.000 0.302 240 I C -1.514 174.556 176.117 -0.078 0.000 1.246 240 I CA -1.165 60.172 61.300 0.062 0.000 1.010 240 I CB 2.188 40.275 38.000 0.145 0.000 1.259 240 I HN 0.558 nan 8.210 nan 0.000 0.434 241 K N 3.196 123.533 120.400 -0.104 0.000 2.182 241 K HA 0.689 5.009 4.320 0.000 0.000 0.262 241 K C -0.951 175.656 176.600 0.012 0.000 0.957 241 K CA -0.833 55.388 56.287 -0.110 0.000 0.842 241 K CB 2.403 34.814 32.500 -0.148 0.000 1.099 241 K HN 0.622 nan 8.250 nan 0.000 0.438 242 R N 2.043 122.578 120.500 0.058 0.000 2.510 242 R HA 0.443 4.783 4.340 0.000 0.000 0.287 242 R C -0.376 175.907 176.300 -0.028 0.000 1.084 242 R CA 0.382 56.495 56.100 0.020 0.000 0.934 242 R CB 1.200 31.542 30.300 0.071 0.000 1.201 242 R HN 0.834 nan 8.270 nan 0.000 0.431 243 A N 2.356 125.102 122.820 -0.124 0.000 5.295 243 A HA -0.339 3.981 4.320 0.000 0.000 0.313 243 A C 0.673 178.298 177.584 0.069 0.000 1.912 243 A CA 1.555 53.535 52.037 -0.097 0.000 0.714 243 A CB -2.179 16.668 19.000 -0.256 0.000 1.319 243 A HN 1.307 nan 8.150 nan 0.000 0.375 244 S N 0.322 116.136 115.700 0.190 0.000 2.614 244 S HA 0.632 5.102 4.470 0.000 0.000 0.230 244 S C 0.351 175.203 174.600 0.420 0.000 0.952 244 S CA 1.004 59.380 58.200 0.295 0.000 0.949 244 S CB -0.331 63.097 63.200 0.380 0.000 0.786 244 S HN 2.243 nan 8.310 nan 0.000 0.478 245 A N 1.288 124.337 122.820 0.382 0.000 2.337 245 A HA 0.704 5.024 4.320 0.000 0.000 0.329 245 A C -0.872 176.869 177.584 0.262 0.000 1.146 245 A CA -0.710 51.562 52.037 0.391 0.000 0.800 245 A CB 0.768 20.012 19.000 0.406 0.000 1.220 245 A HN 0.661 nan 8.150 nan 0.000 0.472 246 H N 1.513 120.662 119.070 0.132 0.000 2.638 246 H HA 0.630 5.186 4.556 0.000 0.000 0.317 246 H C -1.233 174.103 175.328 0.014 0.000 1.006 246 H CA -0.559 55.529 56.048 0.066 0.000 1.222 246 H CB 0.612 30.399 29.762 0.043 0.000 1.419 246 H HN 0.550 nan 8.280 nan 0.000 0.489 247 I N 6.823 127.508 120.570 0.191 0.000 2.354 247 I HA 0.244 4.414 4.170 0.000 0.000 0.292 247 I C -0.427 175.760 176.117 0.118 0.000 0.989 247 I CA -0.477 60.868 61.300 0.074 0.000 1.188 247 I CB 1.633 39.601 38.000 -0.054 0.000 1.342 247 I HN 0.516 nan 8.210 nan 0.000 0.457 248 I N 6.732 127.338 120.570 0.060 0.000 2.362 248 I HA 0.360 4.530 4.170 0.000 0.000 0.289 248 I C -0.630 175.493 176.117 0.010 0.000 0.994 248 I CA -0.822 60.538 61.300 0.099 0.000 1.158 248 I CB 1.787 39.836 38.000 0.082 0.000 1.315 248 I HN 0.179 nan 8.210 nan 0.000 0.451 249 V N 7.451 127.321 119.914 -0.073 0.000 2.398 249 V HA 0.470 4.590 4.120 0.000 0.000 0.286 249 V C 0.123 176.253 176.094 0.060 0.000 1.026 249 V CA -0.468 61.760 62.300 -0.121 0.000 0.868 249 V CB 1.584 33.121 31.823 -0.477 0.000 0.982 249 V HN 0.502 nan 8.190 nan 0.000 0.443 250 L N 2.804 124.105 121.223 0.130 0.000 2.313 250 L HA 0.634 4.974 4.340 0.000 0.000 0.268 250 L C 0.176 177.174 176.870 0.213 0.000 1.010 250 L CA -0.483 54.478 54.840 0.202 0.000 0.814 250 L CB 2.157 44.327 42.059 0.184 0.000 1.304 250 L HN 0.594 nan 8.230 nan 0.000 0.441 251 S N -0.590 115.263 115.700 0.254 0.000 2.601 251 S HA 0.203 4.673 4.470 0.000 0.000 0.312 251 S C 0.755 175.420 174.600 0.108 0.000 1.107 251 S CA -0.546 57.794 58.200 0.234 0.000 1.129 251 S CB 1.086 64.532 63.200 0.410 0.000 0.982 251 S HN 0.617 nan 8.310 nan 0.000 0.469 252 S N 3.562 119.192 115.700 -0.117 0.000 2.442 252 S HA -0.051 4.419 4.470 0.000 0.000 0.236 252 S C 0.292 174.539 174.600 -0.589 0.000 1.007 252 S CA 1.158 59.080 58.200 -0.464 0.000 0.965 252 S CB -0.223 62.449 63.200 -0.881 0.000 0.773 252 S HN 0.880 nan 8.310 nan 0.000 0.504 253 Y N 1.072 121.498 120.300 0.210 0.000 2.708 253 Y HA 0.438 4.988 4.550 0.000 0.000 0.287 253 Y C 0.597 176.614 175.900 0.196 0.000 1.145 253 Y CA -0.553 57.653 58.100 0.176 0.000 1.249 253 Y CB 0.292 38.838 38.460 0.143 0.000 1.152 253 Y HN 0.015 nan 8.280 nan 0.000 0.532 254 S N 0.204 116.054 115.700 0.249 0.000 2.677 254 S HA 0.762 5.232 4.470 0.000 0.000 0.304 254 S C -0.143 174.483 174.600 0.043 0.000 1.108 254 S CA -0.961 57.377 58.200 0.230 0.000 0.944 254 S CB 1.343 64.792 63.200 0.414 0.000 1.127 254 S HN 0.286 nan 8.310 nan 0.000 0.511 255 A N 0.873 123.685 122.820 -0.014 0.000 2.498 255 A HA 0.420 4.740 4.320 0.000 0.000 0.239 255 A C -0.333 177.165 177.584 -0.143 0.000 1.068 255 A CA 0.269 52.195 52.037 -0.184 0.000 0.766 255 A CB -0.582 18.366 19.000 -0.087 0.000 1.003 255 A HN 1.044 nan 8.150 nan 0.000 0.497 256 Y N 0.428 120.696 120.300 -0.054 0.000 2.777 256 Y HA 0.511 5.061 4.550 0.000 0.000 0.248 256 Y C 0.557 176.446 175.900 -0.018 0.000 1.127 256 Y CA -0.878 57.223 58.100 0.001 0.000 1.149 256 Y CB -0.728 37.711 38.460 -0.036 0.000 1.230 256 Y HN 0.675 nan 8.280 nan 0.000 0.586 257 G N 1.200 109.953 108.800 -0.078 0.000 2.599 257 G HA2 0.312 4.272 3.960 0.000 0.000 0.264 257 G HA3 0.312 4.272 3.960 0.000 0.000 0.264 257 G C -0.649 174.046 174.900 -0.341 0.000 1.200 257 G CA -1.140 43.867 45.100 -0.156 0.000 0.896 257 G HN 0.444 nan 8.290 nan 0.000 0.536 258 R N -0.318 119.816 120.500 -0.610 0.000 2.484 258 R HA 0.378 4.718 4.340 0.000 0.000 0.293 258 R C 1.387 177.349 176.300 -0.563 0.000 1.023 258 R CA 1.384 56.788 56.100 -1.160 0.000 1.037 258 R CB -0.077 29.822 30.300 -0.668 0.000 0.951 258 R HN 1.192 nan 8.270 nan 0.000 0.418 259 G N 2.351 110.888 108.800 -0.438 0.000 2.234 259 G HA2 -0.323 3.637 3.960 0.000 0.000 0.235 259 G HA3 -0.323 3.637 3.960 0.000 0.000 0.235 259 G C 0.188 175.099 174.900 0.018 0.000 0.997 259 G CA 0.287 45.337 45.100 -0.084 0.000 0.623 259 G HN 0.836 nan 8.290 nan 0.000 0.514 260 T N -0.456 114.103 114.554 0.009 0.000 2.898 260 T HA 0.538 4.888 4.350 0.000 0.000 0.301 260 T C -0.646 174.143 174.700 0.148 0.000 1.049 260 T CA -0.499 61.641 62.100 0.067 0.000 1.095 260 T CB 1.847 70.729 68.868 0.024 0.000 0.976 260 T HN -0.014 nan 8.240 nan 0.000 0.539 261 P HA -0.196 nan 4.420 nan 0.000 0.215 261 P C 1.760 179.132 177.300 0.119 0.000 1.163 261 P CA 1.312 64.564 63.100 0.253 0.000 0.894 261 P CB 0.044 31.996 31.700 0.420 0.000 0.791 262 Q N -1.940 117.616 119.800 -0.406 0.000 2.084 262 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 262 Q C 2.187 178.131 176.000 -0.092 0.000 0.978 262 Q CA 1.333 56.573 55.803 -0.939 0.000 0.844 262 Q CB -0.624 27.334 28.738 -1.300 0.000 0.898 262 Q HN 0.188 nan 8.270 nan 0.000 0.426 263 Y N 0.874 121.200 120.300 0.043 0.000 2.145 263 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 263 Y C 2.248 178.303 175.900 0.259 0.000 1.145 263 Y CA 2.198 60.462 58.100 0.274 0.000 1.148 263 Y CB -0.540 38.087 38.460 0.278 0.000 0.981 263 Y HN 0.080 nan 8.280 nan 0.000 0.507 264 T N -0.122 114.709 114.554 0.462 0.000 2.746 264 T HA -0.264 4.086 4.350 0.000 0.000 0.267 264 T C 1.346 176.166 174.700 0.200 0.000 1.039 264 T CA 1.684 63.977 62.100 0.322 0.000 1.142 264 T CB -0.788 68.250 68.868 0.283 0.000 0.866 264 T HN 0.698 nan 8.240 nan 0.000 0.444 265 W N 1.540 122.887 121.300 0.079 0.000 2.378 265 W HA -0.045 4.615 4.660 0.000 0.000 0.313 265 W C 1.946 178.456 176.519 -0.016 0.000 1.197 265 W CA 0.534 57.929 57.345 0.084 0.000 1.304 265 W CB -0.708 28.888 29.460 0.226 0.000 1.148 265 W HN 0.131 nan 8.180 nan 0.000 0.494 266 L N 1.955 123.190 121.223 0.021 0.000 2.042 266 L HA -0.204 4.136 4.340 0.000 0.000 0.210 266 L C 2.511 179.115 176.870 -0.443 0.000 1.076 266 L CA 2.480 57.146 54.840 -0.289 0.000 0.749 266 L CB -1.222 40.696 42.059 -0.236 0.000 0.893 266 L HN 0.082 nan 8.230 nan 0.000 0.432 267 K N -0.578 119.590 120.400 -0.387 0.000 2.057 267 K HA -0.215 4.105 4.320 0.000 0.000 0.207 267 K C 2.115 178.387 176.600 -0.546 0.000 1.049 267 K CA 1.749 57.626 56.287 -0.683 0.000 0.931 267 K CB -0.031 32.105 32.500 -0.607 0.000 0.714 267 K HN 0.356 nan 8.250 nan 0.000 0.440 268 K N 0.077 120.230 120.400 -0.412 0.000 2.103 268 K HA -0.141 4.179 4.320 0.000 0.000 0.204 268 K C 2.024 178.348 176.600 -0.460 0.000 1.052 268 K CA 1.181 57.253 56.287 -0.357 0.000 0.945 268 K CB 0.004 32.363 32.500 -0.236 0.000 0.722 268 K HN 0.080 nan 8.250 nan 0.000 0.443 269 E N 1.583 121.378 120.200 -0.675 0.000 2.110 269 E HA -0.121 4.229 4.350 0.000 0.000 0.193 269 E C 1.736 177.982 176.600 -0.590 0.000 0.988 269 E CA 1.105 57.078 56.400 -0.712 0.000 0.804 269 E CB -0.184 28.783 29.700 -1.222 0.000 0.745 269 E HN 0.188 nan 8.360 nan 0.000 0.458 270 L N -0.082 120.727 121.223 -0.691 0.000 2.083 270 L HA -0.106 4.234 4.340 0.000 0.000 0.209 270 L C 2.607 178.955 176.870 -0.871 0.000 1.083 270 L CA 1.205 55.511 54.840 -0.890 0.000 0.752 270 L CB -0.290 41.019 42.059 -1.249 0.000 0.899 270 L HN 0.086 nan 8.230 nan 0.000 0.433 271 R N 0.128 120.254 120.500 -0.624 0.000 2.148 271 R HA -0.126 4.214 4.340 0.000 0.000 0.227 271 R C 1.851 178.020 176.300 -0.218 0.000 1.103 271 R CA 0.908 56.820 56.100 -0.314 0.000 0.983 271 R CB -0.089 30.087 30.300 -0.207 0.000 0.874 271 R HN 0.366 nan 8.270 nan 0.000 0.451 272 K N 0.443 120.694 120.400 -0.248 0.000 2.444 272 K HA 0.093 4.413 4.320 0.000 0.000 0.193 272 K C 0.132 176.669 176.600 -0.104 0.000 1.024 272 K CA 0.093 56.298 56.287 -0.138 0.000 1.077 272 K CB 0.544 32.982 32.500 -0.103 0.000 0.833 272 K HN -0.062 nan 8.250 nan 0.000 0.517 273 V N 2.432 122.211 119.914 -0.226 0.000 2.637 273 V HA 0.018 4.138 4.120 0.000 0.000 0.296 273 V C 0.151 176.187 176.094 -0.097 0.000 1.046 273 V CA 0.116 62.279 62.300 -0.228 0.000 1.066 273 V CB 0.727 32.291 31.823 -0.432 0.000 0.968 273 V HN 0.119 nan 8.190 nan 0.000 0.483 274 K N 4.875 125.270 120.400 -0.009 0.000 2.449 274 K HA 0.416 4.736 4.320 0.000 0.000 0.257 274 K C 0.578 177.173 176.600 -0.008 0.000 0.989 274 K CA -0.748 55.533 56.287 -0.010 0.000 0.916 274 K CB 1.395 33.917 32.500 0.037 0.000 1.136 274 K HN 0.379 nan 8.250 nan 0.000 0.439 275 R N 0.459 120.880 120.500 -0.131 0.000 2.237 275 R HA -0.066 4.274 4.340 0.000 0.000 0.219 275 R C 1.375 177.771 176.300 0.160 0.000 1.080 275 R CA 0.959 56.975 56.100 -0.140 0.000 0.995 275 R CB -0.212 29.645 30.300 -0.740 0.000 0.875 275 R HN 0.566 nan 8.270 nan 0.000 0.462 276 S N -0.321 115.472 115.700 0.155 0.000 2.496 276 S HA -0.012 4.458 4.470 0.000 0.000 0.224 276 S C 1.746 176.461 174.600 0.192 0.000 0.996 276 S CA 0.418 58.812 58.200 0.324 0.000 0.927 276 S CB 0.291 63.636 63.200 0.241 0.000 0.774 276 S HN 0.370 nan 8.310 nan 0.000 0.524 277 E N 1.683 121.962 120.200 0.131 0.000 2.244 277 E HA 0.017 4.367 4.350 0.000 0.000 0.196 277 E C -0.272 176.393 176.600 0.109 0.000 0.939 277 E CA 0.966 57.424 56.400 0.097 0.000 0.884 277 E CB 0.615 30.364 29.700 0.081 0.000 0.850 277 E HN 0.588 nan 8.360 nan 0.000 0.481 278 T N -0.517 114.121 114.554 0.139 0.000 3.038 278 T HA 0.308 4.658 4.350 0.000 0.000 0.344 278 T C -2.122 172.681 174.700 0.171 0.000 1.054 278 T CA -1.703 60.503 62.100 0.177 0.000 1.092 278 T CB 1.605 70.600 68.868 0.213 0.000 1.031 278 T HN -0.116 nan 8.240 nan 0.000 0.482 279 P HA -0.060 nan 4.420 nan 0.000 0.217 279 P C -0.200 177.013 177.300 -0.145 0.000 1.150 279 P CA 0.687 63.810 63.100 0.039 0.000 0.832 279 P CB 0.024 31.666 31.700 -0.098 0.000 0.787 280 W N 0.951 122.406 121.300 0.258 0.000 2.331 280 W HA 0.425 5.085 4.660 0.000 0.000 0.306 280 W C 0.079 176.690 176.519 0.152 0.000 1.162 280 W CA -0.727 56.766 57.345 0.246 0.000 1.232 280 W CB 0.426 30.086 29.460 0.334 0.000 1.235 280 W HN -0.169 nan 8.180 nan 0.000 0.479 281 L N 6.430 127.798 121.223 0.241 0.000 2.294 281 L HA 0.589 4.929 4.340 0.000 0.000 0.283 281 L C -0.838 176.031 176.870 -0.002 0.000 1.015 281 L CA -0.879 54.008 54.840 0.078 0.000 0.831 281 L CB 0.052 42.096 42.059 -0.025 0.000 1.217 281 L HN 0.332 nan 8.230 nan 0.000 0.420 282 I N 5.212 125.756 120.570 -0.043 0.000 2.493 282 I HA 0.557 4.727 4.170 0.000 0.000 0.298 282 I C -0.758 175.253 176.117 -0.177 0.000 0.998 282 I CA -1.031 60.171 61.300 -0.164 0.000 1.137 282 I CB 2.096 39.988 38.000 -0.181 0.000 1.310 282 I HN 0.207 nan 8.210 nan 0.000 0.445 283 V N 6.546 126.302 119.914 -0.263 0.000 2.540 283 V HA 0.504 4.624 4.120 0.000 0.000 0.302 283 V C -0.261 175.751 176.094 -0.136 0.000 1.035 283 V CA -0.545 61.610 62.300 -0.241 0.000 0.873 283 V CB 2.080 33.608 31.823 -0.492 0.000 0.992 283 V HN 0.461 nan 8.190 nan 0.000 0.428 284 L N 6.076 127.272 121.223 -0.044 0.000 2.346 284 L HA 0.859 5.199 4.340 0.000 0.000 0.274 284 L C -0.414 176.492 176.870 0.060 0.000 1.007 284 L CA -0.549 54.309 54.840 0.029 0.000 0.818 284 L CB 1.858 43.936 42.059 0.032 0.000 1.284 284 L HN 0.761 nan 8.230 nan 0.000 0.424 285 M N -0.929 118.723 119.600 0.087 0.000 2.562 285 M HA 0.346 4.826 4.480 0.000 0.000 0.281 285 M C -0.343 176.025 176.300 0.114 0.000 1.195 285 M CA -0.793 54.566 55.300 0.098 0.000 0.888 285 M CB 2.210 34.854 32.600 0.074 0.000 1.731 285 M HN 0.442 nan 8.290 nan 0.000 0.493 286 H N 1.061 120.143 119.070 0.020 0.000 2.343 286 H HA 0.282 4.838 4.556 0.000 0.000 0.303 286 H C 0.305 175.634 175.328 0.002 0.000 1.068 286 H CA 2.142 58.216 56.048 0.044 0.000 1.359 286 H CB 0.457 30.288 29.762 0.114 0.000 1.402 286 H HN 0.665 nan 8.280 nan 0.000 0.515 287 S N 2.578 118.145 115.700 -0.221 0.000 2.452 287 S HA 0.245 4.715 4.470 0.000 0.000 0.284 287 S C -2.583 171.945 174.600 -0.120 0.000 1.171 287 S CA -1.785 56.261 58.200 -0.258 0.000 1.064 287 S CB 0.545 63.559 63.200 -0.310 0.000 0.967 287 S HN 0.259 nan 8.310 nan 0.000 0.484 288 P HA 0.085 nan 4.420 nan 0.000 0.271 288 P C 0.552 177.800 177.300 -0.087 0.000 1.216 288 P CA -0.250 62.845 63.100 -0.009 0.000 0.771 288 P CB 0.676 32.396 31.700 0.033 0.000 0.864 289 L N 1.535 122.694 121.223 -0.106 0.000 2.270 289 L HA 0.055 4.395 4.340 0.000 0.000 0.210 289 L C 0.503 176.977 176.870 -0.661 0.000 1.104 289 L CA 1.094 55.728 54.840 -0.343 0.000 0.804 289 L CB -0.414 41.481 42.059 -0.272 0.000 0.937 289 L HN 0.354 nan 8.230 nan 0.000 0.450 290 Y N 0.266 120.331 120.300 -0.391 0.000 2.350 290 Y HA 0.398 4.948 4.550 0.000 0.000 0.338 290 Y C -0.169 175.695 175.900 -0.061 0.000 0.961 290 Y CA -0.778 57.108 58.100 -0.357 0.000 1.100 290 Y CB 1.568 39.724 38.460 -0.506 0.000 1.179 290 Y HN -0.055 nan 8.280 nan 0.000 0.454 291 N N 0.750 119.556 118.700 0.177 0.000 2.537 291 N HA 0.143 4.883 4.740 0.000 0.000 0.281 291 N C -0.828 174.967 175.510 0.475 0.000 1.097 291 N CA -0.163 53.070 53.050 0.305 0.000 0.964 291 N CB 1.251 39.865 38.487 0.212 0.000 1.588 291 N HN 0.551 nan 8.380 nan 0.000 0.511 292 S N 1.812 117.768 115.700 0.425 0.000 2.574 292 S HA 0.238 4.708 4.470 0.000 0.000 0.242 292 S C -0.468 174.150 174.600 0.029 0.000 0.982 292 S CA -0.370 57.977 58.200 0.245 0.000 0.977 292 S CB -0.377 62.827 63.200 0.007 0.000 0.814 292 S HN 0.454 nan 8.310 nan 0.000 0.464 293 Y N 1.744 122.102 120.300 0.096 0.000 2.403 293 Y HA 0.480 5.030 4.550 0.000 0.000 0.323 293 Y C 1.540 177.451 175.900 0.017 0.000 1.226 293 Y CA -1.174 56.940 58.100 0.023 0.000 1.235 293 Y CB 0.690 39.180 38.460 0.050 0.000 1.248 293 Y HN 0.029 nan 8.280 nan 0.000 0.489 294 N N -0.356 118.405 118.700 0.102 0.000 2.216 294 N HA -0.169 4.571 4.740 0.000 0.000 0.183 294 N C 0.206 175.812 175.510 0.159 0.000 1.017 294 N CA 0.819 53.889 53.050 0.033 0.000 0.861 294 N CB -0.233 38.234 38.487 -0.034 0.000 0.986 294 N HN 0.641 nan 8.380 nan 0.000 0.428 295 H N 1.463 120.537 119.070 0.006 0.000 3.026 295 H HA -0.061 4.495 4.556 0.000 0.000 0.289 295 H C 0.070 175.322 175.328 -0.127 0.000 1.022 295 H CA 0.186 56.119 56.048 -0.191 0.000 1.477 295 H CB -0.034 29.539 29.762 -0.314 0.000 1.510 295 H HN 0.312 nan 8.280 nan 0.000 0.535 296 H N 2.340 121.393 119.070 -0.027 0.000 2.936 296 H HA -0.249 4.307 4.556 0.000 0.000 0.276 296 H C -0.245 175.142 175.328 0.099 0.000 1.216 296 H CA 0.722 56.738 56.048 -0.053 0.000 1.132 296 H CB -2.250 27.368 29.762 -0.240 0.000 1.303 296 H HN 0.464 nan 8.280 nan 0.000 0.370 297 F N 1.835 121.838 119.950 0.088 0.000 2.578 297 F HA 0.146 4.673 4.527 0.000 0.000 0.376 297 F C 1.667 177.485 175.800 0.031 0.000 1.085 297 F CA 1.041 59.079 58.000 0.064 0.000 1.260 297 F CB 0.279 39.309 39.000 0.051 0.000 1.095 297 F HN 0.310 nan 8.300 nan 0.000 0.573 298 M N 2.468 121.684 119.600 -0.640 0.000 2.875 298 M HA -0.358 4.122 4.480 0.000 0.000 0.178 298 M C 1.254 177.393 176.300 -0.268 0.000 0.644 298 M CA 1.365 56.314 55.300 -0.585 0.000 0.665 298 M CB -1.457 30.736 32.600 -0.678 0.000 2.406 298 M HN 0.765 nan 8.290 nan 0.000 0.333 299 E N 0.092 120.221 120.200 -0.118 0.000 2.153 299 E HA -0.092 4.258 4.350 0.000 0.000 0.194 299 E C 1.954 178.489 176.600 -0.108 0.000 0.988 299 E CA 1.287 57.662 56.400 -0.042 0.000 0.811 299 E CB -0.068 29.678 29.700 0.076 0.000 0.746 299 E HN 0.750 nan 8.360 nan 0.000 0.466 300 G N 0.338 109.037 108.800 -0.169 0.000 2.920 300 G HA2 -0.136 3.824 3.960 0.000 0.000 0.208 300 G HA3 -0.136 3.824 3.960 0.000 0.000 0.208 300 G C 1.084 175.808 174.900 -0.292 0.000 1.159 300 G CA -0.137 44.828 45.100 -0.225 0.000 0.784 300 G HN 0.062 nan 8.290 nan 0.000 0.535 301 E N 1.400 121.425 120.200 -0.292 0.000 2.058 301 E HA -0.160 4.190 4.350 0.000 0.000 0.194 301 E C 2.878 179.320 176.600 -0.264 0.000 0.997 301 E CA 1.114 57.328 56.400 -0.310 0.000 0.801 301 E CB -0.486 29.041 29.700 -0.288 0.000 0.746 301 E HN 0.356 nan 8.360 nan 0.000 0.450 302 A N 1.451 124.156 122.820 -0.191 0.000 1.873 302 A HA -0.228 4.092 4.320 0.000 0.000 0.218 302 A C 2.265 179.691 177.584 -0.264 0.000 1.193 302 A CA 2.209 54.169 52.037 -0.130 0.000 0.629 302 A CB -0.645 18.366 19.000 0.019 0.000 0.826 302 A HN 0.296 nan 8.150 nan 0.000 0.447 303 M N -1.343 117.981 119.600 -0.459 0.000 2.200 303 M HA -0.103 4.377 4.480 0.000 0.000 0.265 303 M C 2.320 178.231 176.300 -0.648 0.000 1.066 303 M CA 1.688 56.469 55.300 -0.864 0.000 1.127 303 M CB -0.152 31.916 32.600 -0.887 0.000 1.379 303 M HN 0.509 nan 8.290 nan 0.000 0.420 304 R N -0.102 120.133 120.500 -0.443 0.000 2.083 304 R HA -0.181 4.159 4.340 0.000 0.000 0.237 304 R C 1.978 178.056 176.300 -0.371 0.000 1.137 304 R CA 2.379 58.253 56.100 -0.378 0.000 0.951 304 R CB -0.693 29.364 30.300 -0.406 0.000 0.851 304 R HN 0.577 nan 8.270 nan 0.000 0.434 305 T N -1.891 112.462 114.554 -0.335 0.000 2.977 305 T HA -0.086 4.264 4.350 0.000 0.000 0.271 305 T C 1.695 176.197 174.700 -0.329 0.000 1.105 305 T CA 1.342 63.285 62.100 -0.262 0.000 1.116 305 T CB -0.004 68.754 68.868 -0.183 0.000 0.878 305 T HN 0.258 nan 8.240 nan 0.000 0.509 306 K N -0.865 119.220 120.400 -0.524 0.000 2.214 306 K HA 0.325 4.645 4.320 0.000 0.000 0.201 306 K C 1.018 177.078 176.600 -0.900 0.000 1.049 306 K CA 0.423 56.288 56.287 -0.703 0.000 0.978 306 K CB 0.265 32.208 32.500 -0.929 0.000 0.842 306 K HN 0.319 nan 8.250 nan 0.000 0.474 307 F N 0.597 120.040 119.950 -0.846 0.000 2.720 307 F HA 0.253 4.780 4.527 0.000 0.000 0.301 307 F C 1.780 176.931 175.800 -1.082 0.000 1.103 307 F CA -0.308 56.981 58.000 -1.186 0.000 1.291 307 F CB -0.247 38.061 39.000 -1.154 0.000 1.086 307 F HN 0.077 nan 8.300 nan 0.000 0.592 308 E N 1.328 121.227 120.200 -0.501 0.000 2.049 308 E HA -0.263 4.087 4.350 0.000 0.000 0.198 308 E C 2.382 178.941 176.600 -0.069 0.000 1.007 308 E CA 1.676 57.948 56.400 -0.214 0.000 0.809 308 E CB -0.072 29.594 29.700 -0.057 0.000 0.749 308 E HN 0.250 nan 8.360 nan 0.000 0.450 309 A N 0.546 123.322 122.820 -0.074 0.000 1.948 309 A HA -0.200 4.120 4.320 0.000 0.000 0.220 309 A C 1.792 179.523 177.584 0.246 0.000 1.177 309 A CA 1.604 53.691 52.037 0.084 0.000 0.636 309 A CB -1.058 18.000 19.000 0.097 0.000 0.815 309 A HN 0.525 nan 8.150 nan 0.000 0.449 310 W N -0.894 120.382 121.300 -0.040 0.000 2.381 310 W HA -0.021 4.639 4.660 0.000 0.000 0.301 310 W C 1.958 178.616 176.519 0.232 0.000 1.205 310 W CA 0.312 57.696 57.345 0.064 0.000 1.285 310 W CB -1.596 27.843 29.460 -0.036 0.000 1.133 310 W HN 0.352 nan 8.180 nan 0.000 0.521 311 F N 0.023 120.158 119.950 0.308 0.000 2.202 311 F HA -0.165 4.362 4.527 0.000 0.000 0.301 311 F C 2.279 178.162 175.800 0.138 0.000 1.082 311 F CA 0.570 58.678 58.000 0.181 0.000 1.313 311 F CB -1.693 37.381 39.000 0.124 0.000 1.024 311 F HN -0.285 nan 8.300 nan 0.000 0.495 312 V N -0.071 120.031 119.914 0.313 0.000 2.346 312 V HA -0.232 3.888 4.120 0.000 0.000 0.244 312 V C 2.482 178.631 176.094 0.093 0.000 1.037 312 V CA 1.761 64.164 62.300 0.172 0.000 1.029 312 V CB -0.605 31.298 31.823 0.133 0.000 0.663 312 V HN 0.229 nan 8.190 nan 0.000 0.454 313 K N -0.455 119.983 120.400 0.063 0.000 2.074 313 K HA -0.222 4.098 4.320 0.000 0.000 0.209 313 K C 1.809 178.229 176.600 -0.299 0.000 1.048 313 K CA 2.075 58.273 56.287 -0.148 0.000 0.926 313 K CB -0.215 32.140 32.500 -0.242 0.000 0.713 313 K HN 0.537 nan 8.250 nan 0.000 0.444 314 Y N 0.661 120.985 120.300 0.040 0.000 2.461 314 Y HA 0.191 4.741 4.550 0.000 0.000 0.277 314 Y C -0.222 175.679 175.900 0.000 0.000 1.182 314 Y CA 0.045 58.141 58.100 -0.006 0.000 1.276 314 Y CB 0.327 38.769 38.460 -0.029 0.000 1.087 314 Y HN -0.019 nan 8.280 nan 0.000 0.519 315 K N 0.307 120.777 120.400 0.117 0.000 3.451 315 K HA -0.166 4.154 4.320 0.000 0.000 0.273 315 K C -0.096 176.544 176.600 0.066 0.000 0.944 315 K CA 0.511 56.845 56.287 0.079 0.000 0.734 315 K CB -1.830 30.702 32.500 0.053 0.000 1.437 315 K HN 0.240 nan 8.250 nan 0.000 0.454 316 V N -1.724 118.220 119.914 0.051 0.000 2.843 316 V HA 0.012 4.132 4.120 0.000 0.000 0.305 316 V C 1.362 177.427 176.094 -0.048 0.000 1.065 316 V CA 0.073 62.347 62.300 -0.044 0.000 1.116 316 V CB 1.261 32.965 31.823 -0.197 0.000 0.968 316 V HN 0.278 nan 8.190 nan 0.000 0.487 317 D N 2.520 122.921 120.400 0.002 0.000 2.106 317 D HA 0.074 4.714 4.640 0.000 0.000 0.203 317 D C 0.475 176.778 176.300 0.004 0.000 0.977 317 D CA 1.704 55.779 54.000 0.126 0.000 0.844 317 D CB 0.316 41.351 40.800 0.391 0.000 1.002 317 D HN 0.565 nan 8.370 nan 0.000 0.461 318 V N 0.628 120.401 119.914 -0.235 0.000 2.925 318 V HA 0.428 4.548 4.120 0.000 0.000 0.311 318 V C -0.289 175.360 176.094 -0.741 0.000 1.104 318 V CA -0.933 61.040 62.300 -0.545 0.000 0.954 318 V CB 2.859 34.107 31.823 -0.958 0.000 1.022 318 V HN -0.217 nan 8.190 nan 0.000 0.427 319 V N 3.367 122.784 119.914 -0.829 0.000 2.407 319 V HA 0.550 4.670 4.120 0.000 0.000 0.291 319 V C -1.059 174.708 176.094 -0.544 0.000 1.018 319 V CA -0.279 61.642 62.300 -0.632 0.000 0.842 319 V CB 1.385 32.865 31.823 -0.573 0.000 0.996 319 V HN 0.673 nan 8.190 nan 0.000 0.426 320 F N 3.171 122.997 119.950 -0.207 0.000 2.421 320 F HA 0.865 5.392 4.527 0.000 0.000 0.337 320 F C 0.520 176.283 175.800 -0.062 0.000 1.105 320 F CA -0.329 57.587 58.000 -0.142 0.000 1.049 320 F CB 1.942 40.835 39.000 -0.179 0.000 1.139 320 F HN 0.586 nan 8.300 nan 0.000 0.479 321 A N 1.183 124.107 122.820 0.173 0.000 2.594 321 A HA 0.879 5.199 4.320 0.000 0.000 0.291 321 A C -0.380 177.247 177.584 0.073 0.000 1.105 321 A CA -0.057 52.035 52.037 0.091 0.000 0.694 321 A CB 1.236 20.269 19.000 0.055 0.000 1.291 321 A HN 0.870 nan 8.150 nan 0.000 0.410 322 G N -1.596 107.202 108.800 -0.003 0.000 3.267 322 G HA2 0.461 4.421 3.960 0.000 0.000 0.200 322 G HA3 0.461 4.421 3.960 0.000 0.000 0.200 322 G C 0.561 175.430 174.900 -0.051 0.000 1.603 322 G CA 1.332 46.453 45.100 0.034 0.000 0.753 322 G HN 1.838 nan 8.290 nan 0.000 0.755 323 H N -1.814 117.085 119.070 -0.285 0.000 5.008 323 H HA -0.223 4.333 4.556 0.000 0.000 0.066 323 H C 0.565 175.890 175.328 -0.005 0.000 0.566 323 H CA 1.650 57.535 56.048 -0.271 0.000 1.018 323 H CB -1.242 28.138 29.762 -0.637 0.000 0.468 323 H HN 0.343 nan 8.280 nan 0.000 0.767 324 V N 2.582 122.487 119.914 -0.016 0.000 2.432 324 V HA 0.128 4.248 4.120 0.000 0.000 0.271 324 V C 0.522 176.638 176.094 0.037 0.000 1.046 324 V CA 0.378 62.627 62.300 -0.085 0.000 0.945 324 V CB 0.790 32.533 31.823 -0.134 0.000 0.992 324 V HN 0.478 nan 8.190 nan 0.000 0.471 325 H N 4.572 123.657 119.070 0.026 0.000 3.195 325 H HA 0.554 5.110 4.556 0.000 0.000 0.241 325 H C 0.487 175.773 175.328 -0.069 0.000 1.823 325 H CA 0.266 56.342 56.048 0.046 0.000 1.466 325 H CB 0.238 30.054 29.762 0.090 0.000 1.819 325 H HN 0.847 nan 8.280 nan 0.000 0.575 326 A N 1.522 124.348 122.820 0.009 0.000 2.552 326 A HA 0.363 4.683 4.320 0.000 0.000 0.308 326 A C -2.311 175.285 177.584 0.021 0.000 1.114 326 A CA -0.768 51.222 52.037 -0.078 0.000 0.610 326 A CB 0.890 19.601 19.000 -0.483 0.000 1.402 326 A HN 0.337 nan 8.150 nan 0.000 0.563 327 Y N 0.593 120.810 120.300 -0.137 0.000 2.462 327 Y HA 0.728 5.278 4.550 0.000 0.000 0.346 327 Y C -0.452 175.409 175.900 -0.064 0.000 0.976 327 Y CA -0.257 57.703 58.100 -0.233 0.000 1.044 327 Y CB 1.832 39.801 38.460 -0.817 0.000 1.230 327 Y HN 0.945 nan 8.280 nan 0.000 0.455 328 E N 5.062 124.777 120.200 -0.808 0.000 2.363 328 E HA 0.410 4.760 4.350 0.000 0.000 0.281 328 E C -2.002 174.265 176.600 -0.555 0.000 0.953 328 E CA -0.921 55.197 56.400 -0.470 0.000 0.778 328 E CB 1.655 31.372 29.700 0.028 0.000 1.220 328 E HN 0.769 nan 8.360 nan 0.000 0.431 329 R N 2.414 122.737 120.500 -0.295 0.000 2.532 329 R HA 0.417 4.757 4.340 0.000 0.000 0.297 329 R C -1.024 175.271 176.300 -0.008 0.000 0.984 329 R CA -0.367 55.651 56.100 -0.137 0.000 0.884 329 R CB 1.602 31.882 30.300 -0.033 0.000 1.182 329 R HN 0.652 nan 8.270 nan 0.000 0.442 330 S N 2.382 118.092 115.700 0.018 0.000 2.713 330 S HA 0.423 4.893 4.470 0.000 0.000 0.283 330 S C -0.099 174.499 174.600 -0.004 0.000 1.161 330 S CA -0.912 57.319 58.200 0.051 0.000 0.999 330 S CB 1.694 64.943 63.200 0.081 0.000 1.039 330 S HN 0.553 nan 8.310 nan 0.000 0.548 331 E N 0.561 120.761 120.200 0.001 0.000 2.342 331 E HA 0.253 4.603 4.350 0.000 0.000 0.257 331 E C -0.270 176.299 176.600 -0.051 0.000 1.150 331 E CA -0.410 55.973 56.400 -0.029 0.000 0.926 331 E CB 0.462 30.159 29.700 -0.004 0.000 1.074 331 E HN 0.557 nan 8.360 nan 0.000 0.449 332 R N 0.532 120.996 120.500 -0.060 0.000 2.288 332 R HA 0.286 4.626 4.340 0.000 0.000 0.330 332 R C -0.445 175.831 176.300 -0.040 0.000 1.069 332 R CA -0.093 55.975 56.100 -0.054 0.000 0.941 332 R CB 0.309 30.581 30.300 -0.047 0.000 0.998 332 R HN 0.128 nan 8.270 nan 0.000 0.452 333 V N 1.343 121.216 119.914 -0.067 0.000 3.130 333 V HA 0.522 4.642 4.120 0.000 0.000 0.310 333 V C -0.568 175.495 176.094 -0.051 0.000 1.158 333 V CA -0.805 61.441 62.300 -0.090 0.000 1.029 333 V CB 2.487 34.196 31.823 -0.192 0.000 1.057 333 V HN 0.917 nan 8.190 nan 0.000 0.436 334 S N 0.855 116.563 115.700 0.014 0.000 2.556 334 S HA 0.637 5.107 4.470 0.000 0.000 0.271 334 S C -1.003 173.653 174.600 0.093 0.000 1.135 334 S CA -0.667 57.589 58.200 0.094 0.000 0.858 334 S CB 2.145 65.400 63.200 0.093 0.000 1.114 334 S HN 0.696 nan 8.310 nan 0.000 0.468 335 N N 1.182 119.944 118.700 0.104 0.000 2.672 335 N HA 0.284 5.024 4.740 0.000 0.000 0.295 335 N C -0.108 175.423 175.510 0.034 0.000 1.924 335 N CA -0.496 52.583 53.050 0.049 0.000 0.851 335 N CB 0.057 38.546 38.487 0.003 0.000 1.281 335 N HN 0.802 nan 8.380 nan 0.000 0.494 336 I N -2.649 117.952 120.570 0.052 0.000 3.877 336 I HA 0.530 4.700 4.170 0.000 0.000 0.332 336 I C 0.770 176.922 176.117 0.059 0.000 1.525 336 I CA -0.309 61.020 61.300 0.048 0.000 1.146 336 I CB 0.672 38.700 38.000 0.047 0.000 1.137 336 I HN 0.052 nan 8.210 nan 0.000 0.424 337 A N 0.079 122.944 122.820 0.075 0.000 2.390 337 A HA 0.192 4.512 4.320 0.000 0.000 0.232 337 A C 0.560 178.206 177.584 0.103 0.000 1.233 337 A CA -0.248 51.831 52.037 0.069 0.000 0.907 337 A CB -0.200 18.834 19.000 0.057 0.000 0.967 337 A HN 0.505 nan 8.150 nan 0.000 0.512 338 Y N 1.746 122.033 120.300 -0.022 0.000 2.610 338 Y HA 0.247 4.797 4.550 0.000 0.000 0.332 338 Y C 0.512 176.396 175.900 -0.027 0.000 1.201 338 Y CA 0.414 58.498 58.100 -0.027 0.000 1.465 338 Y CB 0.488 38.922 38.460 -0.042 0.000 1.283 338 Y HN 0.108 nan 8.280 nan 0.000 0.563 339 K N 7.768 127.822 120.400 -0.576 0.000 3.165 339 K HA 0.206 4.526 4.320 0.000 0.000 0.206 339 K C 0.029 176.213 176.600 -0.692 0.000 1.123 339 K CA -0.011 55.961 56.287 -0.526 0.000 0.978 339 K CB 0.401 32.764 32.500 -0.228 0.000 0.749 339 K HN 0.711 nan 8.250 nan 0.000 0.454 340 I N -0.794 118.913 120.570 -1.439 0.000 4.381 340 I HA -0.414 3.756 4.170 0.000 0.000 0.070 340 I C 1.397 177.336 176.117 -0.297 0.000 0.586 340 I CA 2.776 63.610 61.300 -0.777 0.000 1.055 340 I CB -2.138 35.660 38.000 -0.337 0.000 0.943 340 I HN 0.453 nan 8.210 nan 0.000 0.171 341 T N -1.889 112.533 114.554 -0.221 0.000 3.170 341 T HA 0.211 4.561 4.350 0.000 0.000 0.288 341 T C 0.818 175.495 174.700 -0.038 0.000 0.992 341 T CA 0.368 62.425 62.100 -0.072 0.000 0.909 341 T CB -0.250 68.583 68.868 -0.058 0.000 1.133 341 T HN 0.496 nan 8.240 nan 0.000 0.530 342 N N 1.556 120.223 118.700 -0.055 0.000 2.336 342 N HA 0.189 4.929 4.740 0.000 0.000 0.189 342 N C 1.743 177.281 175.510 0.047 0.000 1.113 342 N CA 0.646 53.690 53.050 -0.011 0.000 0.858 342 N CB -0.412 38.057 38.487 -0.030 0.000 0.970 342 N HN 0.566 nan 8.380 nan 0.000 0.471 343 G N 0.632 109.492 108.800 0.101 0.000 2.228 343 G HA2 -0.302 3.659 3.960 0.000 0.000 0.270 343 G HA3 -0.302 3.659 3.960 0.000 0.000 0.270 343 G C -0.054 174.922 174.900 0.128 0.000 0.976 343 G CA 0.553 45.725 45.100 0.120 0.000 0.636 343 G HN 0.411 nan 8.290 nan 0.000 0.542 344 L N 1.231 122.544 121.223 0.150 0.000 2.404 344 L HA 0.386 4.726 4.340 0.000 0.000 0.277 344 L C 1.394 178.359 176.870 0.158 0.000 1.184 344 L CA 0.020 54.934 54.840 0.123 0.000 1.013 344 L CB 0.115 42.232 42.059 0.096 0.000 1.318 344 L HN 0.552 nan 8.230 nan 0.000 0.435 345 C N -1.718 117.616 119.300 0.058 0.000 3.245 345 C HA 0.366 4.826 4.460 0.000 0.000 0.254 345 C C 0.568 175.515 174.990 -0.072 0.000 1.931 345 C CA -0.524 58.446 59.018 -0.081 0.000 1.726 345 C CB -0.695 26.856 27.740 -0.314 0.000 3.348 345 C HN 0.536 nan 8.230 nan 0.000 0.458 346 T N 3.580 118.131 114.554 -0.005 0.000 2.797 346 T HA 0.541 4.891 4.350 0.000 0.000 0.279 346 T C -2.756 171.968 174.700 0.041 0.000 0.991 346 T CA -0.463 61.650 62.100 0.021 0.000 0.979 346 T CB 1.532 70.423 68.868 0.038 0.000 0.943 346 T HN 0.144 nan 8.240 nan 0.000 0.444 347 P HA 0.242 nan 4.420 nan 0.000 0.267 347 P C -0.862 176.484 177.300 0.078 0.000 1.205 347 P CA -0.275 62.875 63.100 0.083 0.000 0.765 347 P CB 0.539 32.314 31.700 0.125 0.000 0.828 348 V N 3.693 123.639 119.914 0.054 0.000 2.815 348 V HA 0.358 4.478 4.120 0.000 0.000 0.314 348 V C -0.084 176.028 176.094 0.030 0.000 1.064 348 V CA -1.212 61.114 62.300 0.043 0.000 0.952 348 V CB 1.873 33.718 31.823 0.036 0.000 1.020 348 V HN 0.382 nan 8.190 nan 0.000 0.439 349 K N 3.448 123.864 120.400 0.026 0.000 2.412 349 K HA 0.192 4.512 4.320 0.000 0.000 0.281 349 K C -0.964 175.644 176.600 0.014 0.000 1.027 349 K CA 0.125 56.421 56.287 0.015 0.000 0.989 349 K CB 0.349 32.858 32.500 0.014 0.000 0.935 349 K HN 0.766 nan 8.250 nan 0.000 0.475 350 D N 3.242 123.648 120.400 0.010 0.000 2.736 350 D HA 0.080 4.720 4.640 0.000 0.000 0.243 350 D C 0.104 176.410 176.300 0.011 0.000 1.304 350 D CA -0.342 53.667 54.000 0.015 0.000 0.934 350 D CB 1.558 42.375 40.800 0.027 0.000 1.382 350 D HN 0.470 nan 8.370 nan 0.000 0.571 351 Q N 1.196 121.001 119.800 0.008 0.000 2.488 351 Q HA -0.035 4.305 4.340 0.000 0.000 0.211 351 Q C 1.295 177.303 176.000 0.013 0.000 0.967 351 Q CA 0.447 56.256 55.803 0.009 0.000 0.926 351 Q CB 0.230 28.971 28.738 0.005 0.000 0.992 351 Q HN 0.360 nan 8.270 nan 0.000 0.506 352 S N -0.598 115.111 115.700 0.014 0.000 2.503 352 S HA 0.244 4.714 4.470 0.000 0.000 0.217 352 S C 0.730 175.351 174.600 0.035 0.000 0.999 352 S CA 0.185 58.396 58.200 0.018 0.000 0.914 352 S CB 0.219 63.425 63.200 0.011 0.000 0.782 352 S HN 0.332 nan 8.310 nan 0.000 0.520 353 A N 2.950 125.792 122.820 0.037 0.000 2.304 353 A HA 0.635 4.955 4.320 0.000 0.000 0.271 353 A C -2.309 175.267 177.584 -0.013 0.000 1.091 353 A CA -1.512 50.554 52.037 0.049 0.000 0.812 353 A CB 0.108 19.153 19.000 0.075 0.000 1.056 353 A HN 0.399 nan 8.150 nan 0.000 0.489 354 P HA 0.324 nan 4.420 nan 0.000 0.277 354 P C -0.758 176.345 177.300 -0.328 0.000 1.271 354 P CA -0.291 62.661 63.100 -0.246 0.000 0.795 354 P CB 0.777 32.205 31.700 -0.454 0.000 1.101 355 V N 1.088 120.813 119.914 -0.316 0.000 2.427 355 V HA 0.214 4.334 4.120 0.000 0.000 0.286 355 V C -0.353 175.501 176.094 -0.401 0.000 1.034 355 V CA -0.289 61.859 62.300 -0.254 0.000 0.893 355 V CB 0.142 31.848 31.823 -0.196 0.000 0.982 355 V HN 0.352 nan 8.190 nan 0.000 0.452 356 Y N 4.981 125.178 120.300 -0.173 0.000 2.330 356 Y HA 0.631 5.181 4.550 0.000 0.000 0.336 356 Y C 0.243 176.048 175.900 -0.157 0.000 1.036 356 Y CA -0.614 57.394 58.100 -0.153 0.000 1.125 356 Y CB 1.310 39.751 38.460 -0.032 0.000 1.194 356 Y HN 0.401 nan 8.280 nan 0.000 0.469 357 I N 2.979 123.499 120.570 -0.082 0.000 2.447 357 I HA 0.232 4.402 4.170 0.000 0.000 0.287 357 I C -0.673 175.468 176.117 0.040 0.000 1.023 357 I CA -0.547 60.706 61.300 -0.079 0.000 1.083 357 I CB 1.918 39.822 38.000 -0.159 0.000 1.245 357 I HN 0.557 nan 8.210 nan 0.000 0.434 358 T N 7.067 121.613 114.554 -0.012 0.000 2.728 358 T HA 0.356 4.706 4.350 0.000 0.000 0.296 358 T C 0.130 174.889 174.700 0.098 0.000 0.940 358 T CA 0.067 62.188 62.100 0.035 0.000 1.013 358 T CB 0.858 69.719 68.868 -0.013 0.000 0.912 358 T HN 0.375 nan 8.240 nan 0.000 0.484 359 I N 3.196 123.886 120.570 0.199 0.000 2.979 359 I HA 0.401 4.571 4.170 0.000 0.000 0.337 359 I C 0.958 177.214 176.117 0.232 0.000 1.453 359 I CA -0.204 61.279 61.300 0.305 0.000 0.891 359 I CB 0.185 38.398 38.000 0.356 0.000 1.887 359 I HN 0.702 nan 8.210 nan 0.000 0.546 360 G N 1.210 110.135 108.800 0.208 0.000 3.949 360 G HA2 0.137 4.097 3.960 0.000 0.000 0.295 360 G HA3 0.137 4.097 3.960 0.000 0.000 0.295 360 G C 0.177 175.247 174.900 0.283 0.000 1.286 360 G CA 0.019 45.258 45.100 0.233 0.000 1.171 360 G HN 0.533 nan 8.290 nan 0.000 0.586 361 D N -0.468 120.120 120.400 0.314 0.000 2.643 361 D HA 0.229 4.869 4.640 0.000 0.000 0.244 361 D C 1.503 178.083 176.300 0.466 0.000 1.257 361 D CA -0.107 54.132 54.000 0.398 0.000 0.831 361 D CB 0.650 41.697 40.800 0.412 0.000 1.043 361 D HN 0.109 nan 8.370 nan 0.000 0.488 362 A N 0.178 123.183 122.820 0.308 0.000 2.119 362 A HA 0.417 4.737 4.320 0.000 0.000 0.217 362 A C 1.850 179.481 177.584 0.078 0.000 1.153 362 A CA 1.330 53.511 52.037 0.239 0.000 0.692 362 A CB -0.105 19.047 19.000 0.255 0.000 0.799 362 A HN 0.564 nan 8.150 nan 0.000 0.458 363 G N -0.957 107.823 108.800 -0.033 0.000 3.505 363 G HA2 -0.086 3.874 3.960 0.000 0.000 0.210 363 G HA3 -0.086 3.874 3.960 0.000 0.000 0.210 363 G C 0.428 175.076 174.900 -0.419 0.000 1.047 363 G CA 0.364 45.191 45.100 -0.456 0.000 0.884 363 G HN 1.325 nan 8.290 nan 0.000 0.434 364 N N -0.025 118.460 118.700 -0.358 0.000 1.133 364 N HA -0.385 4.355 4.740 0.000 0.000 0.111 364 N C 0.943 176.108 175.510 -0.574 0.000 0.713 364 N CA 2.698 55.287 53.050 -0.769 0.000 0.831 364 N CB -1.443 36.302 38.487 -1.237 0.000 1.095 364 N HN 1.414 nan 8.380 nan 0.000 0.648 365 Y N -1.456 118.519 120.300 -0.542 0.000 2.537 365 Y HA 0.576 5.126 4.550 0.000 0.000 0.303 365 Y C 1.628 177.447 175.900 -0.136 0.000 1.176 365 Y CA -0.548 57.386 58.100 -0.277 0.000 1.273 365 Y CB -0.366 37.962 38.460 -0.220 0.000 1.110 365 Y HN 1.132 nan 8.280 nan 0.000 0.518 366 G N -0.317 108.309 108.800 -0.290 0.000 2.144 366 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 366 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 366 G C -0.520 174.432 174.900 0.087 0.000 0.988 366 G CA -0.059 44.978 45.100 -0.105 0.000 0.659 366 G HN 0.327 nan 8.290 nan 0.000 0.522 367 V N 1.813 121.673 119.914 -0.089 0.000 2.513 367 V HA 0.695 4.815 4.120 0.000 0.000 0.299 367 V C 0.288 176.446 176.094 0.107 0.000 1.035 367 V CA -1.087 61.219 62.300 0.009 0.000 0.889 367 V CB 1.971 33.716 31.823 -0.131 0.000 0.988 367 V HN 0.232 nan 8.190 nan 0.000 0.440 368 I N 2.759 123.328 120.570 -0.002 0.000 2.460 368 I HA 0.438 4.608 4.170 0.000 0.000 0.298 368 I C -0.416 175.674 176.117 -0.045 0.000 0.989 368 I CA -0.389 60.812 61.300 -0.164 0.000 1.173 368 I CB 2.112 39.839 38.000 -0.455 0.000 1.338 368 I HN 0.613 nan 8.210 nan 0.000 0.456 369 D N 5.101 125.497 120.400 -0.007 0.000 2.347 369 D HA 0.248 4.888 4.640 0.000 0.000 0.235 369 D C 0.565 176.933 176.300 0.114 0.000 1.149 369 D CA 0.048 54.065 54.000 0.028 0.000 0.850 369 D CB 1.493 42.303 40.800 0.016 0.000 1.061 369 D HN 0.394 nan 8.370 nan 0.000 0.487 370 S N 1.675 117.429 115.700 0.090 0.000 2.502 370 S HA -0.058 4.412 4.470 0.000 0.000 0.228 370 S C 0.949 175.594 174.600 0.075 0.000 1.061 370 S CA -0.329 57.929 58.200 0.097 0.000 0.935 370 S CB 0.123 63.337 63.200 0.024 0.000 0.809 370 S HN 0.403 nan 8.310 nan 0.000 0.510 371 N N 3.208 121.935 118.700 0.045 0.000 2.429 371 N HA 0.095 4.835 4.740 0.000 0.000 0.271 371 N C -0.496 174.999 175.510 -0.025 0.000 1.272 371 N CA 0.370 53.414 53.050 -0.011 0.000 0.921 371 N CB -0.181 38.291 38.487 -0.024 0.000 1.128 371 N HN 0.385 nan 8.380 nan 0.000 0.481 372 M N 1.789 121.292 119.600 -0.162 0.000 2.602 372 M HA 0.515 4.995 4.480 0.000 0.000 0.312 372 M C -0.355 175.775 176.300 -0.283 0.000 1.181 372 M CA -1.159 53.944 55.300 -0.328 0.000 0.910 372 M CB 1.493 33.685 32.600 -0.679 0.000 1.723 372 M HN -0.051 nan 8.290 nan 0.000 0.459 373 I N 2.178 122.557 120.570 -0.317 0.000 2.752 373 I HA 0.038 4.208 4.170 0.000 0.000 0.289 373 I C -0.111 175.855 176.117 -0.252 0.000 1.197 373 I CA 0.729 61.842 61.300 -0.313 0.000 1.432 373 I CB -0.130 37.641 38.000 -0.381 0.000 1.359 373 I HN 0.770 nan 8.210 nan 0.000 0.571 374 Q N 7.050 126.728 119.800 -0.203 0.000 2.353 374 Q HA 0.574 4.914 4.340 0.000 0.000 0.268 374 Q C -2.131 173.789 176.000 -0.133 0.000 1.045 374 Q CA -1.225 54.480 55.803 -0.163 0.000 0.811 374 Q CB 1.909 30.565 28.738 -0.137 0.000 1.305 374 Q HN 0.485 nan 8.270 nan 0.000 0.447 375 P HA 0.130 nan 4.420 nan 0.000 0.276 375 P C -1.059 176.143 177.300 -0.163 0.000 1.261 375 P CA -0.679 62.345 63.100 -0.128 0.000 0.800 375 P CB 0.677 32.317 31.700 -0.099 0.000 1.066 376 Q N 1.496 121.189 119.800 -0.178 0.000 2.247 376 Q HA 0.086 4.426 4.340 0.000 0.000 0.288 376 Q C -1.692 174.164 176.000 -0.241 0.000 1.079 376 Q CA -1.239 54.429 55.803 -0.224 0.000 0.932 376 Q CB 0.126 28.737 28.738 -0.211 0.000 1.133 376 Q HN 0.264 nan 8.270 nan 0.000 0.377 377 P HA -0.064 nan 4.420 nan 0.000 0.271 377 P C -0.216 176.846 177.300 -0.398 0.000 1.233 377 P CA 0.115 62.966 63.100 -0.415 0.000 0.789 377 P CB 0.727 31.970 31.700 -0.760 0.000 0.951 378 E N -0.081 119.968 120.200 -0.251 0.000 2.150 378 E HA -0.176 4.174 4.350 0.000 0.000 0.193 378 E C 1.680 178.221 176.600 -0.099 0.000 0.985 378 E CA 1.078 57.403 56.400 -0.124 0.000 0.814 378 E CB -0.354 29.333 29.700 -0.021 0.000 0.752 378 E HN 0.597 nan 8.360 nan 0.000 0.466 379 Y N -0.612 119.683 120.300 -0.009 0.000 2.616 379 Y HA 0.162 4.712 4.550 0.000 0.000 0.296 379 Y C 0.877 176.753 175.900 -0.040 0.000 1.154 379 Y CA 0.042 58.118 58.100 -0.039 0.000 1.325 379 Y CB -0.211 38.226 38.460 -0.039 0.000 1.007 379 Y HN -0.253 nan 8.280 nan 0.000 0.542 380 S N 0.532 116.082 115.700 -0.249 0.000 2.422 380 S HA 0.651 5.121 4.470 0.000 0.000 0.298 380 S C 1.025 175.585 174.600 -0.066 0.000 1.118 380 S CA -0.113 58.011 58.200 -0.126 0.000 1.083 380 S CB 0.878 63.924 63.200 -0.255 0.000 0.971 380 S HN 0.568 nan 8.310 nan 0.000 0.478 381 A N 4.914 127.739 122.820 0.009 0.000 1.878 381 A HA 0.403 4.723 4.320 0.000 0.000 0.213 381 A C 0.255 177.925 177.584 0.143 0.000 1.192 381 A CA 0.490 52.562 52.037 0.058 0.000 0.619 381 A CB -0.038 19.002 19.000 0.067 0.000 0.837 381 A HN 0.805 nan 8.150 nan 0.000 0.446 382 F N -0.760 119.166 119.950 -0.040 0.000 2.628 382 F HA 0.608 5.135 4.527 0.000 0.000 0.309 382 F C -1.172 174.581 175.800 -0.078 0.000 1.108 382 F CA -1.081 56.911 58.000 -0.013 0.000 0.971 382 F CB 1.426 40.473 39.000 0.077 0.000 1.279 382 F HN 0.296 nan 8.300 nan 0.000 0.441 383 R N 3.308 123.459 120.500 -0.581 0.000 2.643 383 R HA 0.714 5.054 4.340 0.000 0.000 0.269 383 R C -1.964 174.138 176.300 -0.331 0.000 1.037 383 R CA -1.062 54.873 56.100 -0.275 0.000 0.894 383 R CB 2.219 32.398 30.300 -0.202 0.000 1.238 383 R HN 0.681 nan 8.270 nan 0.000 0.459 384 E N 1.454 121.685 120.200 0.051 0.000 2.381 384 E HA 0.440 4.790 4.350 0.000 0.000 0.286 384 E C -1.554 175.225 176.600 0.298 0.000 0.960 384 E CA -0.825 55.668 56.400 0.156 0.000 0.793 384 E CB 2.127 32.022 29.700 0.325 0.000 1.225 384 E HN 0.803 nan 8.360 nan 0.000 0.420 385 A N 2.867 125.833 122.820 0.245 0.000 3.056 385 A HA 0.498 4.818 4.320 0.000 0.000 0.274 385 A C -0.724 176.925 177.584 0.108 0.000 1.661 385 A CA -0.048 52.099 52.037 0.184 0.000 1.363 385 A CB -0.146 18.939 19.000 0.142 0.000 1.139 385 A HN 0.304 nan 8.150 nan 0.000 0.598 386 S N 0.149 115.987 115.700 0.230 0.000 2.549 386 S HA 0.711 5.181 4.470 0.000 0.000 0.280 386 S C -0.647 174.078 174.600 0.209 0.000 1.109 386 S CA -0.510 57.789 58.200 0.165 0.000 0.905 386 S CB 0.828 64.216 63.200 0.313 0.000 1.081 386 S HN 0.397 nan 8.310 nan 0.000 0.477 387 F N 1.666 121.737 119.950 0.202 0.000 2.444 387 F HA 0.699 5.226 4.527 0.000 0.000 0.331 387 F C 1.413 177.281 175.800 0.112 0.000 1.167 387 F CA 0.725 58.821 58.000 0.160 0.000 1.262 387 F CB 0.572 39.611 39.000 0.064 0.000 1.196 387 F HN 0.864 nan 8.300 nan 0.000 0.583 388 G N -0.087 108.937 108.800 0.372 0.000 2.351 388 G HA2 0.389 4.349 3.960 0.000 0.000 0.279 388 G HA3 0.389 4.349 3.960 0.000 0.000 0.279 388 G C -1.731 173.375 174.900 0.344 0.000 1.297 388 G CA -0.546 44.656 45.100 0.169 0.000 0.886 388 G HN 1.031 nan 8.290 nan 0.000 0.493 389 H N -1.310 117.815 119.070 0.092 0.000 2.947 389 H HA 0.841 5.397 4.556 0.000 0.000 0.290 389 H C -0.097 175.348 175.328 0.195 0.000 1.430 389 H CA -0.343 55.808 56.048 0.172 0.000 1.189 389 H CB 1.376 31.193 29.762 0.091 0.000 1.875 389 H HN 1.716 nan 8.280 nan 0.000 0.568 390 G N -0.003 108.840 108.800 0.073 0.000 2.733 390 G HA2 0.578 4.538 3.960 0.000 0.000 0.288 390 G HA3 0.578 4.538 3.960 0.000 0.000 0.288 390 G C -1.225 173.660 174.900 -0.024 0.000 1.373 390 G CA -0.949 44.117 45.100 -0.057 0.000 0.895 390 G HN 0.416 nan 8.290 nan 0.000 0.479 391 M N 0.514 119.998 119.600 -0.195 0.000 2.324 391 M HA 0.387 4.867 4.480 0.000 0.000 0.288 391 M C -2.026 174.313 176.300 0.065 0.000 1.097 391 M CA -0.622 54.660 55.300 -0.030 0.000 0.928 391 M CB 2.163 34.695 32.600 -0.114 0.000 1.648 391 M HN 0.468 nan 8.290 nan 0.000 0.460 392 F N 2.858 122.852 119.950 0.074 0.000 2.366 392 F HA 0.393 4.920 4.527 0.000 0.000 0.366 392 F C -0.440 175.376 175.800 0.026 0.000 1.096 392 F CA -0.780 57.282 58.000 0.104 0.000 1.060 392 F CB 0.513 39.603 39.000 0.150 0.000 1.282 392 F HN 0.493 nan 8.300 nan 0.000 0.450 393 D N 6.430 126.613 120.400 -0.361 0.000 2.443 393 D HA 0.305 4.945 4.640 0.000 0.000 0.221 393 D C -0.298 175.773 176.300 -0.381 0.000 1.097 393 D CA -0.104 53.732 54.000 -0.273 0.000 0.865 393 D CB 0.587 41.273 40.800 -0.190 0.000 1.034 393 D HN 0.407 nan 8.370 nan 0.000 0.511 394 I N 4.689 125.083 120.570 -0.293 0.000 2.416 394 I HA 0.096 4.266 4.170 0.000 0.000 0.288 394 I C 1.459 177.554 176.117 -0.037 0.000 1.051 394 I CA -0.364 60.759 61.300 -0.295 0.000 1.375 394 I CB 1.074 38.956 38.000 -0.197 0.000 1.407 394 I HN 0.267 nan 8.210 nan 0.000 0.516 395 K N 4.662 125.109 120.400 0.079 0.000 2.218 395 K HA 0.274 4.594 4.320 0.000 0.000 0.214 395 K C 0.431 177.145 176.600 0.190 0.000 1.033 395 K CA 0.678 57.061 56.287 0.160 0.000 0.949 395 K CB 0.023 32.672 32.500 0.249 0.000 0.993 395 K HN 0.544 nan 8.250 nan 0.000 0.464 396 N N 0.571 119.447 118.700 0.293 0.000 2.989 396 N HA 0.166 4.906 4.740 0.000 0.000 0.338 396 N C 1.027 176.796 175.510 0.432 0.000 1.369 396 N CA -0.317 52.888 53.050 0.259 0.000 0.794 396 N CB 1.121 39.714 38.487 0.176 0.000 1.359 396 N HN 0.040 nan 8.380 nan 0.000 0.609 397 R N -0.784 119.833 120.500 0.196 0.000 2.275 397 R HA 0.039 4.379 4.340 0.000 0.000 0.199 397 R C 1.220 177.567 176.300 0.079 0.000 0.989 397 R CA 1.286 57.402 56.100 0.026 0.000 1.016 397 R CB -0.360 29.663 30.300 -0.461 0.000 0.918 397 R HN 0.590 nan 8.270 nan 0.000 0.473 398 T N -3.127 111.591 114.554 0.273 0.000 3.000 398 T HA 0.156 4.506 4.350 0.000 0.000 0.248 398 T C 0.552 175.595 174.700 0.571 0.000 1.034 398 T CA -0.139 62.149 62.100 0.314 0.000 1.060 398 T CB -0.068 68.848 68.868 0.080 0.000 0.983 398 T HN 0.215 nan 8.240 nan 0.000 0.482 399 H N 0.852 120.287 119.070 0.608 0.000 2.495 399 H HA 0.743 5.299 4.556 0.000 0.000 0.348 399 H C -1.025 174.641 175.328 0.564 0.000 1.113 399 H CA -0.810 55.660 56.048 0.703 0.000 1.195 399 H CB 2.075 32.081 29.762 0.407 0.000 1.521 399 H HN 0.453 nan 8.280 nan 0.000 0.509 400 A N 2.853 125.936 122.820 0.439 0.000 2.455 400 A HA 0.266 4.586 4.320 0.000 0.000 0.300 400 A C -1.532 175.933 177.584 -0.199 0.000 1.040 400 A CA -0.624 51.199 52.037 -0.357 0.000 0.697 400 A CB 1.546 19.633 19.000 -1.522 0.000 1.265 400 A HN 0.875 nan 8.150 nan 0.000 0.407 401 H N 2.338 121.010 119.070 -0.662 0.000 2.511 401 H HA 0.578 5.134 4.556 0.000 0.000 0.328 401 H C -1.833 173.163 175.328 -0.554 0.000 1.044 401 H CA -0.421 55.077 56.048 -0.917 0.000 1.212 401 H CB 0.938 29.833 29.762 -1.444 0.000 1.428 401 H HN 0.600 nan 8.280 nan 0.000 0.483 402 F N 4.163 123.706 119.950 -0.679 0.000 2.450 402 F HA 0.417 4.944 4.527 0.000 0.000 0.332 402 F C -0.929 174.580 175.800 -0.485 0.000 1.093 402 F CA -0.355 57.421 58.000 -0.372 0.000 1.003 402 F CB 1.510 40.576 39.000 0.111 0.000 1.151 402 F HN 0.504 nan 8.300 nan 0.000 0.474 403 S N 3.954 118.798 115.700 -1.426 0.000 2.537 403 S HA 0.473 4.943 4.470 0.000 0.000 0.270 403 S C -1.985 172.007 174.600 -1.013 0.000 1.142 403 S CA -0.763 56.830 58.200 -1.011 0.000 0.870 403 S CB 1.175 63.970 63.200 -0.676 0.000 1.112 403 S HN 0.853 nan 8.310 nan 0.000 0.466 404 W N 3.785 124.595 121.300 -0.817 0.000 2.532 404 W HA 0.589 5.249 4.660 0.000 0.000 0.321 404 W C -0.977 175.240 176.519 -0.504 0.000 1.037 404 W CA -0.724 56.202 57.345 -0.697 0.000 1.220 404 W CB 1.247 30.202 29.460 -0.842 0.000 1.361 404 W HN 0.865 nan 8.180 nan 0.000 0.468 405 N N 5.787 123.937 118.700 -0.915 0.000 2.392 405 N HA 0.425 5.165 4.740 0.000 0.000 0.283 405 N C -0.692 174.282 175.510 -0.893 0.000 1.003 405 N CA -0.372 52.216 53.050 -0.771 0.000 0.892 405 N CB 1.256 39.465 38.487 -0.464 0.000 1.193 405 N HN 0.562 nan 8.380 nan 0.000 0.487 406 R N 2.222 122.257 120.500 -0.775 0.000 2.500 406 R HA 0.210 4.550 4.340 0.000 0.000 0.275 406 R C 0.680 176.857 176.300 -0.205 0.000 1.051 406 R CA -0.657 55.089 56.100 -0.590 0.000 1.088 406 R CB 0.628 30.605 30.300 -0.539 0.000 1.063 406 R HN 0.581 nan 8.270 nan 0.000 0.511 407 N N 1.200 119.801 118.700 -0.165 0.000 2.331 407 N HA -0.116 4.624 4.740 0.000 0.000 0.180 407 N C 1.134 176.651 175.510 0.011 0.000 1.019 407 N CA 1.127 54.037 53.050 -0.232 0.000 0.881 407 N CB 0.186 38.592 38.487 -0.136 0.000 0.972 407 N HN 0.474 nan 8.380 nan 0.000 0.435 408 Q N 0.192 120.008 119.800 0.027 0.000 2.187 408 Q HA 0.057 4.397 4.340 0.000 0.000 0.199 408 Q C -0.011 176.026 176.000 0.063 0.000 0.957 408 Q CA 0.693 56.529 55.803 0.055 0.000 0.857 408 Q CB 0.108 28.869 28.738 0.038 0.000 0.929 408 Q HN 0.324 nan 8.270 nan 0.000 0.453 409 D N 0.167 120.591 120.400 0.040 0.000 2.411 409 D HA 0.273 4.913 4.640 0.000 0.000 0.251 409 D C 0.412 176.738 176.300 0.043 0.000 1.201 409 D CA 0.070 54.080 54.000 0.017 0.000 0.996 409 D CB 0.217 40.987 40.800 -0.050 0.000 1.101 409 D HN 0.176 nan 8.370 nan 0.000 0.504 410 G N -0.776 108.009 108.800 -0.025 0.000 2.569 410 G HA2 0.232 4.192 3.960 0.000 0.000 0.249 410 G HA3 0.232 4.192 3.960 0.000 0.000 0.249 410 G C 1.277 176.086 174.900 -0.152 0.000 1.216 410 G CA -0.605 44.445 45.100 -0.083 0.000 0.845 410 G HN 0.248 nan 8.290 nan 0.000 0.568 411 V N 1.646 121.395 119.914 -0.274 0.000 2.370 411 V HA -0.253 3.867 4.120 0.000 0.000 0.252 411 V C 2.900 178.905 176.094 -0.147 0.000 1.068 411 V CA 2.601 64.716 62.300 -0.308 0.000 1.061 411 V CB -0.657 30.992 31.823 -0.291 0.000 0.656 411 V HN 0.852 nan 8.190 nan 0.000 0.455 412 A N -0.992 121.758 122.820 -0.117 0.000 2.345 412 A HA 0.336 4.656 4.320 0.000 0.000 0.225 412 A C 0.725 178.258 177.584 -0.084 0.000 1.243 412 A CA 0.008 51.991 52.037 -0.090 0.000 0.875 412 A CB -0.048 18.908 19.000 -0.073 0.000 0.929 412 A HN 0.297 nan 8.150 nan 0.000 0.502 413 V N 1.499 121.358 119.914 -0.091 0.000 2.461 413 V HA 0.170 4.290 4.120 0.000 0.000 0.275 413 V C -0.215 175.798 176.094 -0.135 0.000 1.047 413 V CA -0.378 61.868 62.300 -0.089 0.000 0.955 413 V CB 0.972 32.750 31.823 -0.075 0.000 0.988 413 V HN 0.500 nan 8.190 nan 0.000 0.471 414 E N 3.414 123.540 120.200 -0.123 0.000 2.063 414 E HA 0.462 4.812 4.350 0.000 0.000 0.265 414 E C 0.727 177.247 176.600 -0.133 0.000 0.919 414 E CA -0.350 55.948 56.400 -0.170 0.000 0.756 414 E CB 1.564 31.174 29.700 -0.150 0.000 1.120 414 E HN 0.780 nan 8.360 nan 0.000 0.414 415 A N 3.263 125.977 122.820 -0.176 0.000 2.067 415 A HA -0.108 4.212 4.320 0.000 0.000 0.219 415 A C 0.569 178.143 177.584 -0.017 0.000 1.158 415 A CA 1.066 53.067 52.037 -0.061 0.000 0.661 415 A CB 0.059 18.994 19.000 -0.108 0.000 0.801 415 A HN 0.538 nan 8.150 nan 0.000 0.452 416 D N -1.631 118.733 120.400 -0.060 0.000 2.890 416 D HA 0.474 5.114 4.640 0.000 0.000 0.233 416 D C -1.284 174.943 176.300 -0.122 0.000 1.306 416 D CA 0.011 53.920 54.000 -0.151 0.000 0.929 416 D CB 1.524 42.203 40.800 -0.201 0.000 1.512 416 D HN -0.026 nan 8.370 nan 0.000 0.568 417 S N 2.630 118.284 115.700 -0.077 0.000 2.521 417 S HA 0.833 5.303 4.470 0.000 0.000 0.295 417 S C -1.569 173.055 174.600 0.040 0.000 1.098 417 S CA -0.420 57.736 58.200 -0.073 0.000 0.999 417 S CB 1.060 64.287 63.200 0.045 0.000 1.034 417 S HN 0.276 nan 8.310 nan 0.000 0.483 418 V N 4.037 123.967 119.914 0.027 0.000 2.851 418 V HA 0.510 4.630 4.120 0.000 0.000 0.307 418 V C -1.493 174.696 176.094 0.158 0.000 1.129 418 V CA -0.784 61.603 62.300 0.146 0.000 0.932 418 V CB 1.937 33.887 31.823 0.212 0.000 1.024 418 V HN 0.970 nan 8.190 nan 0.000 0.426 419 W N 3.197 124.622 121.300 0.207 0.000 2.361 419 W HA 0.702 5.362 4.660 0.000 0.000 0.309 419 W C -0.562 175.915 176.519 -0.071 0.000 1.122 419 W CA -0.276 57.176 57.345 0.177 0.000 1.208 419 W CB 1.284 30.785 29.460 0.068 0.000 1.246 419 W HN 0.368 nan 8.180 nan 0.000 0.490 420 F N 3.918 123.955 119.950 0.145 0.000 2.408 420 F HA 0.389 4.916 4.527 0.000 0.000 0.344 420 F C -0.248 175.772 175.800 0.367 0.000 1.112 420 F CA -0.906 57.193 58.000 0.166 0.000 1.096 420 F CB 0.401 39.600 39.000 0.332 0.000 1.129 420 F HN -0.006 nan 8.300 nan 0.000 0.486 421 F N 2.737 122.984 119.950 0.494 0.000 2.404 421 F HA 0.212 4.739 4.527 0.000 0.000 0.354 421 F C 0.684 176.733 175.800 0.414 0.000 1.122 421 F CA -1.678 56.571 58.000 0.414 0.000 1.080 421 F CB 0.381 39.581 39.000 0.335 0.000 1.131 421 F HN 0.404 nan 8.300 nan 0.000 0.471 422 N N 3.287 122.299 118.700 0.521 0.000 2.292 422 N HA -0.104 4.636 4.740 0.000 0.000 0.258 422 N C 1.181 176.790 175.510 0.165 0.000 1.261 422 N CA 0.037 53.111 53.050 0.040 0.000 0.845 422 N CB 0.654 38.929 38.487 -0.354 0.000 1.064 422 N HN 0.480 nan 8.380 nan 0.000 0.471 423 R N 2.095 122.668 120.500 0.121 0.000 2.189 423 R HA -0.137 4.203 4.340 0.000 0.000 0.223 423 R C 1.266 177.590 176.300 0.041 0.000 1.092 423 R CA 1.062 57.218 56.100 0.093 0.000 0.989 423 R CB -0.755 29.595 30.300 0.084 0.000 0.876 423 R HN 0.725 nan 8.270 nan 0.000 0.457 424 H N -1.726 117.297 119.070 -0.078 0.000 2.388 424 H HA -0.004 4.552 4.556 0.000 0.000 0.304 424 H C 1.208 176.346 175.328 -0.316 0.000 1.049 424 H CA 1.182 57.091 56.048 -0.233 0.000 1.371 424 H CB 0.045 29.613 29.762 -0.324 0.000 1.436 424 H HN 0.059 nan 8.280 nan 0.000 0.544 425 W N -1.433 119.857 121.300 -0.017 0.000 2.762 425 W HA 0.175 4.835 4.660 0.000 0.000 0.265 425 W C 0.080 176.656 176.519 0.096 0.000 1.263 425 W CA -0.035 57.307 57.345 -0.004 0.000 1.411 425 W CB 0.461 29.953 29.460 0.054 0.000 1.065 425 W HN 0.083 nan 8.180 nan 0.000 0.609 426 Y N 1.991 122.372 120.300 0.135 0.000 2.477 426 Y HA 0.333 4.883 4.550 0.000 0.000 0.340 426 Y C -2.253 173.673 175.900 0.044 0.000 0.987 426 Y CA -3.160 54.971 58.100 0.052 0.000 1.127 426 Y CB 0.513 38.988 38.460 0.025 0.000 1.139 426 Y HN -0.249 nan 8.280 nan 0.000 0.637 427 P HA -0.003 nan 4.420 nan 0.000 0.237 427 P C -0.091 177.146 177.300 -0.105 0.000 1.701 427 P CA 0.669 63.740 63.100 -0.049 0.000 0.955 427 P CB -0.168 31.487 31.700 -0.076 0.000 1.937 428 V N -1.427 118.404 119.914 -0.137 0.000 2.732 428 V HA 0.463 4.583 4.120 0.000 0.000 0.310 428 V C 0.003 176.188 176.094 0.152 0.000 1.053 428 V CA -1.060 61.171 62.300 -0.115 0.000 0.957 428 V CB 1.904 33.493 31.823 -0.390 0.000 1.018 428 V HN -0.004 nan 8.190 nan 0.000 0.452 429 D N 3.549 124.017 120.400 0.113 0.000 2.472 429 D HA 0.001 4.641 4.640 0.000 0.000 0.248 429 D C -0.301 176.139 176.300 0.233 0.000 1.174 429 D CA 0.470 54.550 54.000 0.134 0.000 0.883 429 D CB 0.996 41.841 40.800 0.075 0.000 1.149 429 D HN 0.926 nan 8.370 nan 0.000 0.488 430 D N 1.348 121.817 120.400 0.116 0.000 2.772 430 D HA 0.065 4.705 4.640 0.000 0.000 0.272 430 D C -0.185 176.042 176.300 -0.120 0.000 1.314 430 D CA -0.542 53.404 54.000 -0.090 0.000 0.835 430 D CB -0.211 40.299 40.800 -0.485 0.000 1.080 430 D HN -0.051 nan 8.370 nan 0.000 0.482 431 S N -0.142 115.541 115.700 -0.028 0.000 2.593 431 S HA 0.522 4.992 4.470 0.000 0.000 0.269 431 S C 0.391 174.992 174.600 0.001 0.000 1.334 431 S CA -0.018 58.166 58.200 -0.027 0.000 1.015 431 S CB 1.224 64.426 63.200 0.003 0.000 0.912 431 S HN 0.347 nan 8.310 nan 0.000 0.541 432 T N 0.000 114.561 114.554 0.011 0.000 3.816 432 T HA 0.000 4.350 4.350 0.000 0.000 0.228 432 T CA 0.000 62.129 62.100 0.049 0.000 1.349 432 T CB 0.000 68.900 68.868 0.054 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658