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 1ao5_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGFNcEKN SQPWQVAVYY QXKEHIcGGV LLDRNWVLTA AHcYVDXQYE DATA SEQUENCE VWLGKNKLFQ EEPSAQHRLV SKSFPHPGFP GADFSDDLML LRLSKPADIT DATA SEQUENCE DVVKPIALPT XXKEPKPGSK cLASGWGSIT PTXWQKPDDL QcVFITLLPN DATA SEQUENCE ENcAKVYLQK VTDVMLcAGG GGKDTcRDDS GGPLIcDXXX XGILQGTTSY DATA SEQUENCE GPVPcGKGVP AIYTNLIKFN SWIKDTMMKN A 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.102 176.094 0.014 0.000 1.182 16 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 16 V CB 0.000 31.774 31.823 -0.081 0.000 1.184 17 V N 3.303 123.242 119.914 0.042 0.000 2.435 17 V HA 0.808 4.928 4.120 -0.000 0.000 0.290 17 V C 1.415 177.542 176.094 0.055 0.000 1.030 17 V CA 0.828 63.164 62.300 0.060 0.000 0.881 17 V CB 0.756 32.631 31.823 0.086 0.000 0.983 17 V HN 2.465 nan 8.190 nan 0.000 0.445 18 G N 3.618 112.453 108.800 0.059 0.000 2.143 18 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.249 18 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.249 18 G C 0.511 175.469 174.900 0.096 0.000 0.981 18 G CA 0.215 45.361 45.100 0.076 0.000 0.665 18 G HN 1.273 nan 8.290 nan 0.000 0.528 19 G N -0.413 108.417 108.800 0.050 0.000 2.531 19 G HA2 0.920 4.880 3.960 -0.000 0.000 0.253 19 G HA3 0.920 4.880 3.960 -0.000 0.000 0.253 19 G C -0.125 174.844 174.900 0.116 0.000 1.439 19 G CA -0.302 44.807 45.100 0.015 0.000 1.056 19 G HN 1.321 nan 8.290 nan 0.000 0.555 20 F N -3.263 116.668 119.950 -0.033 0.000 2.685 20 F HA 0.576 5.102 4.527 -0.001 0.000 0.315 20 F C -0.955 174.814 175.800 -0.052 0.000 1.126 20 F CA -1.825 56.162 58.000 -0.022 0.000 0.950 20 F CB 0.673 39.675 39.000 0.003 0.000 1.360 20 F HN 0.175 nan 8.300 nan 0.000 0.469 21 N N 1.210 119.994 118.700 0.140 0.000 2.431 21 N HA 0.221 4.960 4.740 -0.000 0.000 0.265 21 N C -0.573 174.972 175.510 0.060 0.000 1.184 21 N CA -0.205 52.860 53.050 0.025 0.000 0.943 21 N CB 0.301 38.831 38.487 0.073 0.000 1.080 21 N HN 0.731 nan 8.380 nan 0.000 0.477 22 c N 1.347 119.850 118.600 -0.162 0.000 2.727 22 c HA 0.024 4.594 4.570 -0.000 0.000 0.401 22 c C 1.290 175.387 174.090 0.011 0.000 1.294 22 c CA -0.547 55.714 56.329 -0.114 0.000 2.134 22 c CB -0.305 42.059 42.510 -0.244 0.000 2.724 22 c HN 0.584 nan 8.230 nan 0.000 0.677 23 E N 0.571 120.803 120.200 0.054 0.000 2.390 23 E HA 0.084 4.434 4.350 -0.000 0.000 0.261 23 E C -0.180 176.416 176.600 -0.007 0.000 1.076 23 E CA -0.166 56.259 56.400 0.042 0.000 0.905 23 E CB 0.477 30.211 29.700 0.056 0.000 0.984 23 E HN 0.485 nan 8.360 nan 0.000 0.427 24 K N 2.483 122.883 120.400 0.001 0.000 2.437 24 K HA -0.109 4.211 4.320 -0.000 0.000 0.277 24 K C -0.192 176.391 176.600 -0.028 0.000 1.073 24 K CA 0.593 56.874 56.287 -0.010 0.000 1.105 24 K CB -0.201 32.301 32.500 0.003 0.000 0.881 24 K HN 0.563 nan 8.250 nan 0.000 0.475 25 N N 0.554 119.224 118.700 -0.051 0.000 2.741 25 N HA -0.251 4.488 4.740 -0.000 0.000 0.251 25 N C 0.521 175.954 175.510 -0.129 0.000 1.112 25 N CA 0.945 53.946 53.050 -0.081 0.000 0.750 25 N CB -1.100 37.360 38.487 -0.044 0.000 1.119 25 N HN 0.699 nan 8.380 nan 0.000 0.561 26 S N -1.155 114.464 115.700 -0.134 0.000 2.428 26 S HA -0.109 4.361 4.470 -0.000 0.000 0.230 26 S C 0.740 175.131 174.600 -0.348 0.000 1.014 26 S CA 0.677 58.791 58.200 -0.142 0.000 0.957 26 S CB 0.264 63.430 63.200 -0.055 0.000 0.784 26 S HN 0.271 nan 8.310 nan 0.000 0.499 27 Q N 1.555 121.050 119.800 -0.508 0.000 2.788 27 Q HA 0.312 4.652 4.340 -0.000 0.000 0.278 27 Q C -2.154 173.215 176.000 -1.052 0.000 1.126 27 Q CA -2.002 53.175 55.803 -1.045 0.000 1.017 27 Q CB 0.839 29.181 28.738 -0.660 0.000 1.219 27 Q HN 0.394 nan 8.270 nan 0.000 0.503 28 P HA -0.135 nan 4.420 nan 0.000 0.225 28 P C 0.544 177.680 177.300 -0.272 0.000 1.148 28 P CA 1.040 63.883 63.100 -0.428 0.000 0.779 28 P CB -0.025 31.549 31.700 -0.210 0.000 0.780 29 W N -0.308 121.021 121.300 0.049 0.000 3.077 29 W HA 0.348 5.008 4.660 -0.000 0.000 0.266 29 W C 0.711 177.271 176.519 0.069 0.000 1.300 29 W CA -0.519 56.859 57.345 0.055 0.000 1.586 29 W CB -1.534 27.950 29.460 0.041 0.000 1.103 29 W HN -0.164 nan 8.180 nan 0.000 0.652 30 Q N 2.416 122.101 119.800 -0.192 0.000 2.274 30 Q HA 0.275 4.615 4.340 -0.000 0.000 0.280 30 Q C -0.656 175.450 176.000 0.175 0.000 1.047 30 Q CA 0.271 56.089 55.803 0.024 0.000 0.907 30 Q CB 0.863 29.507 28.738 -0.157 0.000 1.171 30 Q HN 0.133 nan 8.270 nan 0.000 0.381 31 V N 2.748 122.817 119.914 0.257 0.000 2.815 31 V HA 0.867 4.987 4.120 -0.000 0.000 0.314 31 V C -0.624 175.718 176.094 0.414 0.000 1.064 31 V CA -0.634 61.841 62.300 0.291 0.000 0.952 31 V CB 1.889 33.839 31.823 0.211 0.000 1.020 31 V HN 0.866 nan 8.190 nan 0.000 0.439 32 A N 2.857 125.905 122.820 0.381 0.000 2.285 32 A HA 0.768 5.088 4.320 -0.000 0.000 0.310 32 A C -0.826 176.995 177.584 0.395 0.000 1.266 32 A CA -0.451 51.813 52.037 0.379 0.000 0.832 32 A CB 0.995 20.079 19.000 0.141 0.000 1.163 32 A HN 0.629 nan 8.150 nan 0.000 0.499 33 V N 3.182 123.252 119.914 0.260 0.000 2.439 33 V HA 0.418 4.537 4.120 -0.000 0.000 0.282 33 V C -0.739 175.432 176.094 0.128 0.000 1.039 33 V CA -0.192 62.237 62.300 0.216 0.000 0.913 33 V CB 0.535 32.435 31.823 0.128 0.000 0.983 33 V HN 0.770 nan 8.190 nan 0.000 0.460 34 Y N 2.923 123.307 120.300 0.141 0.000 2.524 34 Y HA 0.523 5.073 4.550 -0.001 0.000 0.344 34 Y C -0.591 175.384 175.900 0.124 0.000 1.012 34 Y CA -1.007 57.173 58.100 0.132 0.000 1.068 34 Y CB 1.984 40.550 38.460 0.175 0.000 1.249 34 Y HN 0.625 nan 8.280 nan 0.000 0.468 35 Y N 3.734 124.117 120.300 0.139 0.000 2.712 35 Y HA 0.454 5.004 4.550 -0.001 0.000 0.328 35 Y C -0.444 175.512 175.900 0.094 0.000 0.995 35 Y CA -0.978 57.127 58.100 0.009 0.000 1.283 35 Y CB -0.364 38.048 38.460 -0.080 0.000 1.092 35 Y HN 0.845 nan 8.280 nan 0.000 0.519 39 E N 2.466 122.880 120.200 0.357 0.000 2.151 39 E HA 0.144 4.494 4.350 -0.000 0.000 0.275 39 E C -0.915 175.666 176.600 -0.032 0.000 0.936 39 E CA -0.635 55.899 56.400 0.223 0.000 0.777 39 E CB 0.854 30.654 29.700 0.166 0.000 1.108 39 E HN 0.243 nan 8.360 nan 0.000 0.401 40 H N 5.878 124.652 119.070 -0.493 0.000 2.764 40 H HA 0.080 4.636 4.556 -0.001 0.000 0.341 40 H C 0.577 175.725 175.328 -0.300 0.000 1.072 40 H CA 0.631 56.165 56.048 -0.856 0.000 1.444 40 H CB 0.735 30.033 29.762 -0.773 0.000 1.458 40 H HN 0.705 nan 8.280 nan 0.000 0.572 41 I N 1.211 121.307 120.570 -0.790 0.000 4.607 41 I HA 0.261 4.431 4.170 -0.000 0.000 0.324 41 I C -0.206 175.578 176.117 -0.555 0.000 1.279 41 I CA -0.202 60.803 61.300 -0.491 0.000 1.286 41 I CB 0.573 38.466 38.000 -0.178 0.000 1.265 41 I HN 0.281 nan 8.210 nan 0.000 0.446 42 c N 0.646 118.844 118.600 -0.670 0.000 3.314 42 c HA 0.799 5.368 4.570 -0.000 0.000 0.344 42 c C 0.471 174.554 174.090 -0.012 0.000 1.461 42 c CA -0.423 55.740 56.329 -0.277 0.000 1.249 42 c CB 1.142 43.572 42.510 -0.134 0.000 1.632 42 c HN 0.515 nan 8.230 nan 0.000 0.452 43 G N -0.630 108.233 108.800 0.106 0.000 2.552 43 G HA2 0.803 4.763 3.960 -0.000 0.000 0.324 43 G HA3 0.803 4.763 3.960 -0.000 0.000 0.324 43 G C -0.454 174.528 174.900 0.137 0.000 1.217 43 G CA 0.158 45.388 45.100 0.217 0.000 0.989 43 G HN 1.396 nan 8.290 nan 0.000 0.490 44 G N -2.322 106.580 108.800 0.170 0.000 2.600 44 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 44 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 44 G C -1.968 173.037 174.900 0.174 0.000 1.408 44 G CA -0.381 44.800 45.100 0.135 0.000 0.782 44 G HN 1.115 nan 8.290 nan 0.000 0.482 45 V N 0.303 120.314 119.914 0.161 0.000 2.623 45 V HA 0.506 4.625 4.120 -0.000 0.000 0.304 45 V C -0.694 175.511 176.094 0.185 0.000 1.054 45 V CA -0.729 61.695 62.300 0.207 0.000 0.882 45 V CB 1.611 33.526 31.823 0.152 0.000 1.002 45 V HN 0.782 nan 8.190 nan 0.000 0.424 46 L N 5.133 126.492 121.223 0.226 0.000 2.315 46 L HA 0.426 4.765 4.340 -0.000 0.000 0.283 46 L C 0.518 177.490 176.870 0.169 0.000 1.089 46 L CA 0.637 55.588 54.840 0.185 0.000 0.833 46 L CB 0.512 42.680 42.059 0.182 0.000 1.170 46 L HN 0.657 nan 8.230 nan 0.000 0.442 47 L N 2.913 124.222 121.223 0.144 0.000 2.388 47 L HA 0.385 4.725 4.340 -0.000 0.000 0.209 47 L C 0.102 177.038 176.870 0.110 0.000 1.061 47 L CA 0.148 55.052 54.840 0.106 0.000 0.834 47 L CB 0.115 42.220 42.059 0.077 0.000 1.029 47 L HN 0.712 nan 8.230 nan 0.000 0.473 48 D N -2.163 118.330 120.400 0.154 0.000 2.615 48 D HA 0.218 4.858 4.640 -0.000 0.000 0.267 48 D C 0.692 177.072 176.300 0.132 0.000 1.236 48 D CA -0.666 53.423 54.000 0.148 0.000 0.839 48 D CB 1.212 42.130 40.800 0.198 0.000 1.380 48 D HN -0.214 nan 8.370 nan 0.000 0.433 49 R N -0.119 120.437 120.500 0.093 0.000 2.154 49 R HA -0.094 4.246 4.340 -0.000 0.000 0.248 49 R C 0.589 176.885 176.300 -0.007 0.000 1.155 49 R CA 1.441 57.567 56.100 0.043 0.000 0.979 49 R CB -0.260 30.058 30.300 0.029 0.000 0.869 49 R HN 0.429 nan 8.270 nan 0.000 0.452 50 N N -1.644 117.043 118.700 -0.022 0.000 2.187 50 N HA 0.031 4.770 4.740 -0.000 0.000 0.212 50 N C -0.946 174.274 175.510 -0.482 0.000 1.152 50 N CA 0.242 53.139 53.050 -0.255 0.000 0.872 50 N CB 0.696 38.977 38.487 -0.343 0.000 1.025 50 N HN 0.075 nan 8.380 nan 0.000 0.514 51 W N 0.835 122.125 121.300 -0.016 0.000 2.781 51 W HA 0.525 5.185 4.660 -0.000 0.000 0.333 51 W C -0.541 175.975 176.519 -0.005 0.000 1.047 51 W CA -0.604 56.729 57.345 -0.020 0.000 1.236 51 W CB 1.401 30.832 29.460 -0.049 0.000 1.394 51 W HN -0.405 nan 8.180 nan 0.000 0.466 52 V N 4.493 124.547 119.914 0.234 0.000 2.769 52 V HA 0.510 4.630 4.120 -0.000 0.000 0.312 52 V C -0.987 175.203 176.094 0.159 0.000 1.061 52 V CA -1.121 61.272 62.300 0.155 0.000 0.931 52 V CB 1.880 33.751 31.823 0.080 0.000 1.010 52 V HN 0.333 nan 8.190 nan 0.000 0.433 53 L N 3.385 124.681 121.223 0.122 0.000 2.322 53 L HA 0.880 5.220 4.340 -0.000 0.000 0.281 53 L C -0.161 176.743 176.870 0.056 0.000 1.014 53 L CA 0.793 55.688 54.840 0.093 0.000 0.815 53 L CB 1.851 43.959 42.059 0.082 0.000 1.247 53 L HN 0.868 nan 8.230 nan 0.000 0.421 54 T N 2.725 117.288 114.554 0.014 0.000 2.681 54 T HA 0.812 5.162 4.350 -0.000 0.000 0.296 54 T C -1.225 173.411 174.700 -0.107 0.000 1.157 54 T CA -0.030 62.047 62.100 -0.039 0.000 1.025 54 T CB 1.200 70.034 68.868 -0.057 0.000 1.441 54 T HN 0.862 nan 8.240 nan 0.000 0.504 55 A N 0.581 123.279 122.820 -0.205 0.000 2.354 55 A HA 0.674 4.993 4.320 -0.000 0.000 0.269 55 A C 1.468 178.819 177.584 -0.389 0.000 1.109 55 A CA 0.315 52.147 52.037 -0.342 0.000 0.800 55 A CB 0.086 18.737 19.000 -0.581 0.000 1.045 55 A HN 1.169 nan 8.150 nan 0.000 0.489 56 A N 1.125 123.663 122.820 -0.470 0.000 2.067 56 A HA -0.111 4.208 4.320 -0.000 0.000 0.219 56 A C 1.656 178.946 177.584 -0.490 0.000 1.158 56 A CA 1.559 53.296 52.037 -0.500 0.000 0.661 56 A CB -0.859 17.695 19.000 -0.745 0.000 0.801 56 A HN 1.058 nan 8.150 nan 0.000 0.452 57 H N -2.357 116.414 119.070 -0.498 0.000 2.556 57 H HA 0.065 4.621 4.556 -0.001 0.000 0.268 57 H C -0.127 175.202 175.328 0.002 0.000 0.996 57 H CA 0.591 56.524 56.048 -0.191 0.000 1.157 57 H CB -0.670 29.050 29.762 -0.070 0.000 1.355 57 H HN 0.318 nan 8.280 nan 0.000 0.597 58 c N 3.044 121.529 118.600 -0.192 0.000 2.262 58 c HA 0.114 4.683 4.570 -0.000 0.000 0.413 58 c C -0.272 173.950 174.090 0.220 0.000 1.019 58 c CA -0.656 55.667 56.329 -0.009 0.000 1.320 58 c CB -2.648 39.828 42.510 -0.057 0.000 1.657 58 c HN 0.439 nan 8.230 nan 0.000 0.510 59 Y N 3.351 123.678 120.300 0.045 0.000 2.404 59 Y HA 0.585 5.134 4.550 -0.000 0.000 0.344 59 Y C 0.217 176.065 175.900 -0.088 0.000 0.970 59 Y CA -0.455 57.674 58.100 0.048 0.000 1.180 59 Y CB 0.465 38.959 38.460 0.057 0.000 1.138 59 Y HN 0.526 nan 8.280 nan 0.000 0.510 60 V N 1.572 121.171 119.914 -0.525 0.000 3.181 60 V HA 0.623 4.742 4.120 -0.000 0.000 0.308 60 V C -0.606 175.016 176.094 -0.786 0.000 1.214 60 V CA -1.327 60.523 62.300 -0.750 0.000 1.053 60 V CB 1.779 33.148 31.823 -0.756 0.000 1.069 60 V HN 0.564 nan 8.190 nan 0.000 0.441 64 Y N 0.039 120.367 120.300 0.047 0.000 2.485 64 Y HA 0.635 5.185 4.550 -0.000 0.000 0.345 64 Y C -0.159 175.732 175.900 -0.015 0.000 0.998 64 Y CA -0.660 57.465 58.100 0.041 0.000 1.059 64 Y CB 2.319 40.788 38.460 0.014 0.000 1.234 64 Y HN 0.447 nan 8.280 nan 0.000 0.461 65 E N 1.406 121.699 120.200 0.156 0.000 2.367 65 E HA 0.694 5.044 4.350 -0.000 0.000 0.273 65 E C -1.603 174.992 176.600 -0.008 0.000 0.903 65 E CA -1.119 55.256 56.400 -0.042 0.000 0.764 65 E CB 3.173 32.827 29.700 -0.076 0.000 1.252 65 E HN 0.433 nan 8.360 nan 0.000 0.446 66 V N -1.484 118.287 119.914 -0.239 0.000 3.007 66 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 66 V C -1.735 174.190 176.094 -0.283 0.000 1.120 66 V CA -0.858 61.391 62.300 -0.085 0.000 0.980 66 V CB 1.529 33.333 31.823 -0.032 0.000 1.033 66 V HN 0.707 nan 8.190 nan 0.000 0.429 67 W N 3.214 124.511 121.300 -0.006 0.000 2.600 67 W HA 0.841 5.500 4.660 -0.001 0.000 0.325 67 W C -0.715 175.816 176.519 0.021 0.000 1.034 67 W CA -0.508 56.817 57.345 -0.033 0.000 1.226 67 W CB 2.107 31.541 29.460 -0.043 0.000 1.379 67 W HN 0.598 nan 8.180 nan 0.000 0.466 68 L N 2.697 124.080 121.223 0.266 0.000 2.333 68 L HA 0.751 5.091 4.340 -0.000 0.000 0.269 68 L C 1.108 178.097 176.870 0.197 0.000 1.010 68 L CA -0.871 54.082 54.840 0.188 0.000 0.818 68 L CB 1.736 43.854 42.059 0.098 0.000 1.306 68 L HN 0.781 nan 8.230 nan 0.000 0.430 69 G N 0.535 109.419 108.800 0.140 0.000 2.153 69 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.252 69 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.252 69 G C 0.167 175.133 174.900 0.109 0.000 0.994 69 G CA -0.117 45.044 45.100 0.103 0.000 0.698 69 G HN 0.425 nan 8.290 nan 0.000 0.521 70 K N 0.030 120.521 120.400 0.151 0.000 2.185 70 K HA 0.422 4.742 4.320 -0.000 0.000 0.271 70 K C 0.876 177.617 176.600 0.236 0.000 1.013 70 K CA -0.584 55.761 56.287 0.096 0.000 0.943 70 K CB 0.941 33.391 32.500 -0.084 0.000 0.998 70 K HN 0.207 nan 8.250 nan 0.000 0.468 71 N N 0.528 119.328 118.700 0.167 0.000 2.428 71 N HA 0.015 4.755 4.740 -0.000 0.000 0.249 71 N C -0.639 175.010 175.510 0.232 0.000 1.092 71 N CA 0.174 53.343 53.050 0.198 0.000 0.833 71 N CB 0.913 39.441 38.487 0.068 0.000 1.575 71 N HN 0.296 nan 8.380 nan 0.000 0.476 72 K N 2.017 122.451 120.400 0.057 0.000 2.263 72 K HA 0.211 4.531 4.320 -0.000 0.000 0.272 72 K C 0.653 177.087 176.600 -0.277 0.000 1.033 72 K CA -0.316 55.954 56.287 -0.028 0.000 0.884 72 K CB 2.652 35.128 32.500 -0.040 0.000 1.107 72 K HN 0.003 nan 8.250 nan 0.000 0.460 73 L N 2.251 123.151 121.223 -0.538 0.000 2.156 73 L HA 0.002 4.341 4.340 -0.000 0.000 0.208 73 L C 0.894 177.261 176.870 -0.838 0.000 1.095 73 L CA 1.827 56.013 54.840 -1.090 0.000 0.770 73 L CB -0.086 40.950 42.059 -1.705 0.000 0.914 73 L HN 0.498 nan 8.230 nan 0.000 0.439 74 F N -0.968 118.846 119.950 -0.227 0.000 2.678 74 F HA 0.335 4.862 4.527 -0.000 0.000 0.305 74 F C 0.594 176.301 175.800 -0.154 0.000 1.090 74 F CA -0.524 57.376 58.000 -0.167 0.000 1.272 74 F CB -0.243 38.697 39.000 -0.100 0.000 1.060 74 F HN 0.062 nan 8.300 nan 0.000 0.576 75 Q N 0.619 120.387 119.800 -0.054 0.000 2.353 75 Q HA 0.291 4.630 4.340 -0.000 0.000 0.268 75 Q C -0.503 175.403 176.000 -0.158 0.000 1.045 75 Q CA -0.913 54.850 55.803 -0.066 0.000 0.811 75 Q CB 2.268 30.988 28.738 -0.031 0.000 1.305 75 Q HN -0.052 nan 8.270 nan 0.000 0.447 76 E N 2.397 122.511 120.200 -0.143 0.000 2.129 76 E HA 0.107 4.457 4.350 -0.000 0.000 0.283 76 E C -0.852 175.681 176.600 -0.111 0.000 1.080 76 E CA 0.035 56.326 56.400 -0.182 0.000 0.867 76 E CB 0.587 30.207 29.700 -0.132 0.000 1.056 76 E HN 0.429 nan 8.360 nan 0.000 0.404 77 E N 3.940 124.068 120.200 -0.119 0.000 2.174 77 E HA 0.168 4.517 4.350 -0.000 0.000 0.282 77 E C -1.637 174.963 176.600 0.001 0.000 0.992 77 E CA -1.795 54.577 56.400 -0.047 0.000 0.803 77 E CB 1.164 30.840 29.700 -0.040 0.000 1.090 77 E HN 0.140 nan 8.360 nan 0.000 0.396 78 P HA -0.157 nan 4.420 nan 0.000 0.222 78 P C 0.734 178.066 177.300 0.053 0.000 1.147 78 P CA 0.978 64.100 63.100 0.036 0.000 0.790 78 P CB 0.272 31.985 31.700 0.022 0.000 0.780 79 S N -2.291 113.437 115.700 0.046 0.000 2.605 79 S HA 0.437 4.907 4.470 -0.000 0.000 0.217 79 S C 0.908 175.556 174.600 0.080 0.000 0.958 79 S CA -0.350 57.882 58.200 0.052 0.000 0.919 79 S CB -0.500 62.721 63.200 0.035 0.000 0.780 79 S HN 0.073 nan 8.310 nan 0.000 0.507 80 A N 1.191 124.084 122.820 0.121 0.000 2.246 80 A HA 0.714 5.033 4.320 -0.000 0.000 0.291 80 A C -0.045 177.693 177.584 0.256 0.000 1.103 80 A CA -0.685 51.475 52.037 0.205 0.000 0.844 80 A CB 0.606 19.750 19.000 0.240 0.000 1.136 80 A HN 0.470 nan 8.150 nan 0.000 0.500 81 Q N 0.015 119.989 119.800 0.290 0.000 2.289 81 Q HA 0.284 4.624 4.340 -0.000 0.000 0.270 81 Q C -1.455 174.464 176.000 -0.135 0.000 1.038 81 Q CA -0.559 55.305 55.803 0.101 0.000 0.812 81 Q CB 2.280 31.039 28.738 0.034 0.000 1.300 81 Q HN 0.845 nan 8.270 nan 0.000 0.427 82 H N 2.431 121.150 119.070 -0.584 0.000 2.472 82 H HA 0.671 5.227 4.556 -0.000 0.000 0.338 82 H C -1.220 173.758 175.328 -0.584 0.000 1.133 82 H CA -0.260 55.103 56.048 -1.141 0.000 1.216 82 H CB 1.572 30.429 29.762 -1.508 0.000 1.497 82 H HN 0.605 nan 8.280 nan 0.000 0.500 83 R N 3.341 123.210 120.500 -1.052 0.000 2.680 83 R HA 0.405 4.745 4.340 -0.000 0.000 0.269 83 R C -1.273 174.679 176.300 -0.580 0.000 1.026 83 R CA -0.585 55.179 56.100 -0.561 0.000 0.889 83 R CB 1.738 31.837 30.300 -0.334 0.000 1.241 83 R HN 0.511 nan 8.270 nan 0.000 0.463 84 L N 2.160 123.205 121.223 -0.297 0.000 2.352 84 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 84 L C -0.505 176.280 176.870 -0.142 0.000 1.034 84 L CA -1.280 53.446 54.840 -0.189 0.000 0.806 84 L CB 1.931 43.932 42.059 -0.096 0.000 1.244 84 L HN 0.285 nan 8.230 nan 0.000 0.447 85 V N 0.627 120.493 119.914 -0.079 0.000 2.370 85 V HA 0.117 4.236 4.120 -0.000 0.000 0.283 85 V C 0.858 176.921 176.094 -0.051 0.000 1.023 85 V CA -0.077 62.182 62.300 -0.067 0.000 0.857 85 V CB 1.547 33.368 31.823 -0.004 0.000 0.985 85 V HN 1.002 nan 8.190 nan 0.000 0.443 86 S N 3.558 119.203 115.700 -0.091 0.000 2.446 86 S HA 0.165 4.634 4.470 -0.000 0.000 0.225 86 S C 0.539 175.099 174.600 -0.067 0.000 1.016 86 S CA 0.293 58.450 58.200 -0.072 0.000 0.943 86 S CB 0.207 63.356 63.200 -0.084 0.000 0.786 86 S HN 0.671 nan 8.310 nan 0.000 0.508 87 K N 0.661 121.003 120.400 -0.097 0.000 2.598 87 K HA 0.357 4.677 4.320 -0.000 0.000 0.271 87 K C -1.805 174.647 176.600 -0.247 0.000 0.947 87 K CA -0.230 55.947 56.287 -0.182 0.000 0.854 87 K CB 1.835 34.208 32.500 -0.211 0.000 1.401 87 K HN 0.255 nan 8.250 nan 0.000 0.415 88 S N 1.781 117.270 115.700 -0.351 0.000 2.482 88 S HA 0.682 5.152 4.470 -0.000 0.000 0.303 88 S C -0.922 173.437 174.600 -0.401 0.000 1.091 88 S CA -0.689 57.360 58.200 -0.251 0.000 1.057 88 S CB 0.506 63.603 63.200 -0.172 0.000 1.031 88 S HN 0.366 nan 8.310 nan 0.000 0.485 89 F N 3.138 123.185 119.950 0.162 0.000 2.451 89 F HA 0.425 4.952 4.527 -0.000 0.000 0.367 89 F C -2.299 173.676 175.800 0.291 0.000 1.100 89 F CA -2.098 56.037 58.000 0.224 0.000 1.171 89 F CB 1.620 40.754 39.000 0.222 0.000 1.405 89 F HN 0.392 nan 8.300 nan 0.000 0.482 90 P HA -0.030 nan 4.420 nan 0.000 0.275 90 P C -0.185 177.249 177.300 0.224 0.000 1.227 90 P CA -0.032 63.202 63.100 0.222 0.000 0.781 90 P CB 0.807 32.584 31.700 0.128 0.000 0.906 91 H N 5.720 124.741 119.070 -0.081 0.000 3.034 91 H HA 0.000 4.556 4.556 -0.001 0.000 0.324 91 H C -1.097 174.118 175.328 -0.189 0.000 1.015 91 H CA -0.757 54.984 56.048 -0.512 0.000 1.429 91 H CB 0.589 29.902 29.762 -0.748 0.000 1.429 91 H HN 0.304 nan 8.280 nan 0.000 0.585 92 P HA -0.044 nan 4.420 nan 0.000 0.234 92 P C 1.037 178.390 177.300 0.090 0.000 1.167 92 P CA 1.032 64.113 63.100 -0.032 0.000 0.763 92 P CB 0.069 31.718 31.700 -0.086 0.000 0.835 93 G N -1.104 107.894 108.800 0.329 0.000 2.744 93 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.211 93 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.211 93 G C 0.089 175.057 174.900 0.114 0.000 1.146 93 G CA -0.254 44.974 45.100 0.213 0.000 0.787 93 G HN 0.182 nan 8.290 nan 0.000 0.534 94 F N 2.730 122.681 119.950 0.002 0.000 2.495 94 F HA 0.432 4.959 4.527 -0.001 0.000 0.365 94 F C -1.510 174.255 175.800 -0.059 0.000 1.090 94 F CA -2.545 55.430 58.000 -0.042 0.000 1.235 94 F CB 0.426 39.410 39.000 -0.027 0.000 1.119 94 F HN -0.096 nan 8.300 nan 0.000 0.562 95 P HA 0.166 nan 4.420 nan 0.000 0.263 95 P C 0.359 177.665 177.300 0.009 0.000 1.168 95 P CA 1.363 64.478 63.100 0.025 0.000 0.759 95 P CB 0.153 31.866 31.700 0.022 0.000 0.782 96 G N 1.289 110.103 108.800 0.022 0.000 2.176 96 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.253 96 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.253 96 G C 0.455 175.329 174.900 -0.042 0.000 0.979 96 G CA -0.063 45.037 45.100 0.000 0.000 0.641 96 G HN 0.903 nan 8.290 nan 0.000 0.530 97 A N 0.059 122.843 122.820 -0.060 0.000 2.511 97 A HA 0.477 4.797 4.320 -0.000 0.000 0.242 97 A C 0.246 177.696 177.584 -0.222 0.000 1.069 97 A CA 0.764 52.682 52.037 -0.198 0.000 0.763 97 A CB 0.403 19.256 19.000 -0.245 0.000 1.001 97 A HN 0.383 nan 8.150 nan 0.000 0.498 98 D N 1.622 121.805 120.400 -0.362 0.000 2.329 98 D HA 0.441 5.081 4.640 -0.000 0.000 0.232 98 D C -0.915 175.099 176.300 -0.476 0.000 1.088 98 D CA -0.229 53.611 54.000 -0.266 0.000 0.835 98 D CB 0.314 40.998 40.800 -0.192 0.000 1.078 98 D HN 0.306 nan 8.370 nan 0.000 0.495 99 F N 1.563 121.446 119.950 -0.112 0.000 2.837 99 F HA 0.222 4.748 4.527 -0.001 0.000 0.298 99 F C 1.034 176.897 175.800 0.104 0.000 1.161 99 F CA -0.416 57.530 58.000 -0.090 0.000 1.353 99 F CB 0.307 39.267 39.000 -0.066 0.000 0.951 99 F HN 0.067 nan 8.300 nan 0.000 0.508 100 S N 0.206 115.988 115.700 0.138 0.000 2.593 100 S HA 0.090 4.560 4.470 -0.000 0.000 0.269 100 S C 0.224 174.935 174.600 0.185 0.000 1.334 100 S CA -0.269 58.031 58.200 0.167 0.000 1.015 100 S CB 0.347 63.596 63.200 0.082 0.000 0.912 100 S HN 0.459 nan 8.310 nan 0.000 0.541 101 D N 0.467 120.948 120.400 0.135 0.000 2.873 101 D HA -0.130 4.510 4.640 -0.000 0.000 0.228 101 D C -0.678 175.565 176.300 -0.097 0.000 1.122 101 D CA 0.482 54.367 54.000 -0.192 0.000 0.758 101 D CB -1.252 39.354 40.800 -0.323 0.000 1.094 101 D HN 0.568 nan 8.370 nan 0.000 0.434 102 D N 0.766 121.166 120.400 0.000 0.000 2.934 102 D HA 0.240 4.879 4.640 -0.000 0.000 0.237 102 D C 0.145 176.261 176.300 -0.308 0.000 1.158 102 D CA 0.203 54.111 54.000 -0.153 0.000 0.971 102 D CB -0.172 40.684 40.800 0.093 0.000 1.123 102 D HN 0.367 nan 8.370 nan 0.000 0.467 103 L N 0.717 121.731 121.223 -0.349 0.000 2.323 103 L HA 0.631 4.971 4.340 -0.000 0.000 0.265 103 L C -0.286 176.548 176.870 -0.060 0.000 1.012 103 L CA -0.944 53.764 54.840 -0.221 0.000 0.820 103 L CB 2.315 44.215 42.059 -0.265 0.000 1.334 103 L HN 0.052 nan 8.230 nan 0.000 0.427 104 M N 2.360 122.006 119.600 0.078 0.000 2.373 104 M HA 0.410 4.890 4.480 -0.000 0.000 0.290 104 M C -2.295 174.124 176.300 0.199 0.000 1.143 104 M CA -0.393 55.008 55.300 0.168 0.000 0.949 104 M CB 2.226 34.829 32.600 0.005 0.000 1.756 104 M HN 0.438 nan 8.290 nan 0.000 0.494 105 L N 4.911 126.324 121.223 0.317 0.000 2.325 105 L HA 0.662 5.001 4.340 -0.000 0.000 0.278 105 L C -1.295 175.807 176.870 0.387 0.000 1.023 105 L CA -0.813 54.231 54.840 0.340 0.000 0.811 105 L CB 1.918 44.139 42.059 0.271 0.000 1.249 105 L HN 0.659 nan 8.230 nan 0.000 0.431 106 L N 3.950 125.347 121.223 0.290 0.000 2.349 106 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 106 L C -0.228 176.586 176.870 -0.093 0.000 0.996 106 L CA -0.462 54.412 54.840 0.057 0.000 0.825 106 L CB 1.862 43.850 42.059 -0.117 0.000 1.243 106 L HN 0.530 nan 8.230 nan 0.000 0.412 107 R N 4.384 124.688 120.500 -0.327 0.000 2.196 107 R HA 0.472 4.812 4.340 -0.000 0.000 0.340 107 R C -0.719 175.320 176.300 -0.436 0.000 1.043 107 R CA -0.623 54.987 56.100 -0.816 0.000 0.883 107 R CB 0.618 30.366 30.300 -0.920 0.000 1.078 107 R HN 0.610 nan 8.270 nan 0.000 0.462 108 L N 3.320 124.304 121.223 -0.400 0.000 2.456 108 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 108 L C 1.552 178.288 176.870 -0.223 0.000 1.189 108 L CA -0.120 54.569 54.840 -0.251 0.000 0.846 108 L CB 1.198 43.133 42.059 -0.207 0.000 1.111 108 L HN 0.757 nan 8.230 nan 0.000 0.475 109 S N 0.837 116.439 115.700 -0.162 0.000 2.383 109 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 109 S C 0.683 175.216 174.600 -0.111 0.000 1.026 109 S CA 1.131 59.257 58.200 -0.123 0.000 0.981 109 S CB -0.072 63.072 63.200 -0.094 0.000 0.818 109 S HN 0.558 nan 8.310 nan 0.000 0.472 110 K N 1.706 122.039 120.400 -0.113 0.000 2.413 110 K HA 0.372 4.692 4.320 -0.000 0.000 0.257 110 K C -3.225 173.318 176.600 -0.096 0.000 0.946 110 K CA -2.519 53.714 56.287 -0.091 0.000 0.823 110 K CB 1.443 33.897 32.500 -0.077 0.000 1.109 110 K HN -0.141 nan 8.250 nan 0.000 0.427 111 P HA -0.093 nan 4.420 nan 0.000 0.267 111 P C -1.224 176.045 177.300 -0.053 0.000 1.195 111 P CA 0.107 63.168 63.100 -0.065 0.000 0.773 111 P CB 0.663 32.338 31.700 -0.041 0.000 0.837 112 A N 1.906 124.703 122.820 -0.039 0.000 2.295 112 A HA 0.333 4.653 4.320 -0.000 0.000 0.318 112 A C -0.310 177.271 177.584 -0.004 0.000 1.134 112 A CA -0.473 51.549 52.037 -0.024 0.000 0.827 112 A CB 0.308 19.300 19.000 -0.014 0.000 1.136 112 A HN 0.424 nan 8.150 nan 0.000 0.493 113 D N 2.142 122.543 120.400 0.002 0.000 2.380 113 D HA 0.264 4.904 4.640 -0.000 0.000 0.230 113 D C -0.071 176.243 176.300 0.024 0.000 1.154 113 D CA 0.350 54.357 54.000 0.011 0.000 0.859 113 D CB 0.777 41.583 40.800 0.009 0.000 1.045 113 D HN 0.404 nan 8.370 nan 0.000 0.495 114 I N 2.501 123.089 120.570 0.029 0.000 2.587 114 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 114 I C 1.482 177.620 176.117 0.035 0.000 1.134 114 I CA 0.560 61.883 61.300 0.039 0.000 1.410 114 I CB 0.256 38.282 38.000 0.045 0.000 1.392 114 I HN 0.366 nan 8.210 nan 0.000 0.545 115 T N 0.662 115.238 114.554 0.037 0.000 2.544 115 T HA 0.269 4.619 4.350 -0.000 0.000 0.244 115 T C 0.576 175.296 174.700 0.032 0.000 0.829 115 T CA -0.597 61.522 62.100 0.031 0.000 1.210 115 T CB 0.935 69.820 68.868 0.028 0.000 1.487 115 T HN 0.468 nan 8.240 nan 0.000 0.488 116 D N 0.369 120.785 120.400 0.027 0.000 2.240 116 D HA 0.052 4.691 4.640 -0.000 0.000 0.206 116 D C 2.202 178.510 176.300 0.014 0.000 0.963 116 D CA 0.683 54.697 54.000 0.023 0.000 0.863 116 D CB -0.243 40.569 40.800 0.019 0.000 0.973 116 D HN 0.292 nan 8.370 nan 0.000 0.501 117 V N 0.865 120.788 119.914 0.015 0.000 2.591 117 V HA -0.019 4.100 4.120 -0.000 0.000 0.249 117 V C 1.107 177.204 176.094 0.006 0.000 1.053 117 V CA 0.625 62.930 62.300 0.008 0.000 1.068 117 V CB 0.044 31.881 31.823 0.023 0.000 0.689 117 V HN -0.055 nan 8.190 nan 0.000 0.462 118 V N 0.767 120.696 119.914 0.026 0.000 2.487 118 V HA 0.548 4.667 4.120 -0.000 0.000 0.298 118 V C -0.447 175.683 176.094 0.061 0.000 1.028 118 V CA -0.728 61.596 62.300 0.041 0.000 0.860 118 V CB 1.650 33.504 31.823 0.051 0.000 0.991 118 V HN 0.306 nan 8.190 nan 0.000 0.427 119 K N 5.604 126.059 120.400 0.091 0.000 2.550 119 K HA 0.500 4.820 4.320 -0.000 0.000 0.252 119 K C -2.890 173.842 176.600 0.220 0.000 0.943 119 K CA -1.503 54.868 56.287 0.140 0.000 0.806 119 K CB 3.662 36.257 32.500 0.158 0.000 1.289 119 K HN 0.397 nan 8.250 nan 0.000 0.435 120 P HA 0.277 nan 4.420 nan 0.000 0.277 120 P C -0.884 176.539 177.300 0.206 0.000 1.271 120 P CA -0.488 62.730 63.100 0.197 0.000 0.795 120 P CB 1.149 32.924 31.700 0.126 0.000 1.101 121 I N -0.887 119.753 120.570 0.117 0.000 2.689 121 I HA 0.594 4.764 4.170 -0.000 0.000 0.299 121 I C -0.701 175.375 176.117 -0.069 0.000 1.059 121 I CA -1.216 60.051 61.300 -0.055 0.000 1.055 121 I CB 2.017 39.775 38.000 -0.404 0.000 1.243 121 I HN 0.376 nan 8.210 nan 0.000 0.425 122 A N 7.005 129.771 122.820 -0.089 0.000 2.371 122 A HA 0.512 4.831 4.320 -0.000 0.000 0.257 122 A C -0.285 177.253 177.584 -0.076 0.000 1.089 122 A CA -0.457 51.542 52.037 -0.063 0.000 0.794 122 A CB 0.314 19.284 19.000 -0.049 0.000 1.029 122 A HN 0.771 nan 8.150 nan 0.000 0.488 123 L N 2.814 124.008 121.223 -0.048 0.000 2.483 123 L HA 0.201 4.541 4.340 -0.000 0.000 0.275 123 L C -1.494 175.353 176.870 -0.038 0.000 1.220 123 L CA -1.185 53.634 54.840 -0.036 0.000 0.833 123 L CB 0.291 42.338 42.059 -0.020 0.000 1.102 123 L HN 0.576 nan 8.230 nan 0.000 0.490 124 P HA 0.180 nan 4.420 nan 0.000 0.276 124 P C -0.853 176.437 177.300 -0.017 0.000 1.244 124 P CA -0.361 62.722 63.100 -0.028 0.000 0.801 124 P CB 1.119 32.808 31.700 -0.019 0.000 1.006 129 E N 2.416 122.609 120.200 -0.012 0.000 2.266 129 E HA 0.250 4.600 4.350 -0.000 0.000 0.277 129 E C -2.267 174.326 176.600 -0.010 0.000 1.018 129 E CA -1.990 54.404 56.400 -0.010 0.000 0.840 129 E CB 0.787 30.480 29.700 -0.011 0.000 1.082 129 E HN 0.258 nan 8.360 nan 0.000 0.395 130 P HA 0.009 nan 4.420 nan 0.000 0.267 130 P C -1.062 176.231 177.300 -0.011 0.000 1.205 130 P CA 0.264 63.357 63.100 -0.012 0.000 0.765 130 P CB 0.560 32.254 31.700 -0.011 0.000 0.828 131 K N 4.871 125.264 120.400 -0.012 0.000 2.265 131 K HA 0.411 4.731 4.320 -0.000 0.000 0.267 131 K C -2.353 174.242 176.600 -0.009 0.000 0.994 131 K CA -2.079 54.202 56.287 -0.009 0.000 0.860 131 K CB 1.006 33.501 32.500 -0.009 0.000 1.099 131 K HN 0.308 nan 8.250 nan 0.000 0.448 132 P HA -0.099 nan 4.420 nan 0.000 0.267 132 P C 0.760 178.058 177.300 -0.004 0.000 1.201 132 P CA 0.916 64.014 63.100 -0.004 0.000 0.775 132 P CB 0.538 32.238 31.700 0.001 0.000 0.854 133 G N 0.423 109.221 108.800 -0.003 0.000 2.253 133 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.251 133 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.251 133 G C 0.501 175.398 174.900 -0.006 0.000 0.998 133 G CA 0.149 45.247 45.100 -0.003 0.000 0.621 133 G HN 0.617 nan 8.290 nan 0.000 0.524 134 S N 0.836 116.531 115.700 -0.008 0.000 2.563 134 S HA 0.334 4.803 4.470 -0.000 0.000 0.284 134 S C 0.509 175.110 174.600 0.001 0.000 1.331 134 S CA 0.320 58.516 58.200 -0.007 0.000 1.047 134 S CB 1.196 64.390 63.200 -0.011 0.000 0.859 134 S HN 0.523 nan 8.310 nan 0.000 0.514 135 K N 2.146 122.552 120.400 0.009 0.000 2.248 135 K HA 0.354 4.674 4.320 -0.000 0.000 0.281 135 K C -1.174 175.484 176.600 0.098 0.000 1.054 135 K CA -0.417 55.892 56.287 0.037 0.000 0.903 135 K CB 0.135 32.621 32.500 -0.023 0.000 1.077 135 K HN 0.634 nan 8.250 nan 0.000 0.474 136 c N 4.311 122.992 118.600 0.134 0.000 2.614 136 c HA 0.522 5.092 4.570 -0.000 0.000 0.320 136 c C -0.648 173.542 174.090 0.165 0.000 1.200 136 c CA -1.139 55.253 56.329 0.106 0.000 1.700 136 c CB 0.853 43.335 42.510 -0.047 0.000 2.275 136 c HN 0.825 nan 8.230 nan 0.000 0.492 137 L N 2.587 123.842 121.223 0.054 0.000 2.322 137 L HA 0.824 5.164 4.340 -0.000 0.000 0.281 137 L C -0.037 176.755 176.870 -0.130 0.000 1.014 137 L CA 0.163 54.903 54.840 -0.167 0.000 0.815 137 L CB 1.081 42.999 42.059 -0.235 0.000 1.247 137 L HN 0.883 nan 8.230 nan 0.000 0.421 138 A N 3.222 125.941 122.820 -0.168 0.000 2.355 138 A HA 0.905 5.225 4.320 -0.000 0.000 0.324 138 A C -0.830 176.659 177.584 -0.160 0.000 1.117 138 A CA -0.085 51.904 52.037 -0.079 0.000 0.785 138 A CB 1.445 20.451 19.000 0.010 0.000 1.254 138 A HN 0.818 nan 8.150 nan 0.000 0.453 139 S N 0.146 115.772 115.700 -0.124 0.000 2.564 139 S HA 0.969 5.439 4.470 -0.000 0.000 0.274 139 S C -0.248 174.200 174.600 -0.253 0.000 1.124 139 S CA -0.157 57.896 58.200 -0.245 0.000 0.869 139 S CB 1.584 64.622 63.200 -0.269 0.000 1.105 139 S HN 2.497 nan 8.310 nan 0.000 0.472 140 G N 0.003 108.547 108.800 -0.427 0.000 2.313 140 G HA2 0.381 4.341 3.960 -0.000 0.000 0.296 140 G HA3 0.381 4.341 3.960 -0.000 0.000 0.296 140 G C -1.526 173.047 174.900 -0.545 0.000 1.356 140 G CA -0.770 44.075 45.100 -0.426 0.000 0.833 140 G HN 0.647 nan 8.290 nan 0.000 0.552 141 W N 1.300 122.530 121.300 -0.116 0.000 2.862 141 W HA 0.419 5.079 4.660 -0.000 0.000 0.426 141 W C 1.038 177.497 176.519 -0.101 0.000 0.950 141 W CA -0.260 56.959 57.345 -0.209 0.000 2.150 141 W CB 0.859 30.018 29.460 -0.502 0.000 1.161 141 W HN 0.824 nan 8.180 nan 0.000 0.696 142 G N 0.830 109.699 108.800 0.114 0.000 2.684 142 G HA2 0.089 4.048 3.960 -0.000 0.000 0.255 142 G HA3 0.089 4.048 3.960 -0.000 0.000 0.255 142 G C 0.235 175.188 174.900 0.088 0.000 1.219 142 G CA -0.239 44.921 45.100 0.100 0.000 0.901 142 G HN -0.033 nan 8.290 nan 0.000 0.548 143 S N -1.361 114.392 115.700 0.089 0.000 2.558 143 S HA -0.038 4.432 4.470 -0.000 0.000 0.287 143 S C 1.584 176.278 174.600 0.158 0.000 1.321 143 S CA 0.288 58.595 58.200 0.179 0.000 1.048 143 S CB -0.062 63.338 63.200 0.333 0.000 0.844 143 S HN 0.647 nan 8.310 nan 0.000 0.512 144 I N 1.495 122.160 120.570 0.159 0.000 3.968 144 I HA 0.269 4.439 4.170 -0.000 0.000 0.328 144 I C 0.510 176.702 176.117 0.125 0.000 1.290 144 I CA -0.419 60.950 61.300 0.114 0.000 1.163 144 I CB -0.115 37.938 38.000 0.089 0.000 1.024 144 I HN 0.518 nan 8.210 nan 0.000 0.413 145 T N -0.999 113.657 114.554 0.169 0.000 2.823 145 T HA 0.445 4.795 4.350 -0.000 0.000 0.279 145 T C -1.701 173.109 174.700 0.184 0.000 0.998 145 T CA -2.008 60.170 62.100 0.130 0.000 0.994 145 T CB 1.589 70.507 68.868 0.083 0.000 0.960 145 T HN -0.097 nan 8.240 nan 0.000 0.448 146 P HA -0.032 nan 4.420 nan 0.000 0.221 146 P C 0.597 177.924 177.300 0.044 0.000 1.145 146 P CA 0.935 64.117 63.100 0.137 0.000 0.795 146 P CB -0.077 31.663 31.700 0.066 0.000 0.775 150 Q N 3.056 123.056 119.800 0.333 0.000 2.567 150 Q HA 0.340 4.680 4.340 -0.000 0.000 0.233 150 Q C -1.266 174.862 176.000 0.213 0.000 0.833 150 Q CA -0.471 55.462 55.803 0.217 0.000 0.844 150 Q CB 1.321 30.147 28.738 0.147 0.000 1.423 150 Q HN 0.370 nan 8.270 nan 0.000 0.442 151 K N 4.014 124.551 120.400 0.228 0.000 2.168 151 K HA 0.554 4.874 4.320 -0.000 0.000 0.258 151 K C -2.192 174.556 176.600 0.247 0.000 1.010 151 K CA -1.522 54.904 56.287 0.231 0.000 0.929 151 K CB 0.706 33.366 32.500 0.266 0.000 0.998 151 K HN 0.494 nan 8.250 nan 0.000 0.479 152 P HA 0.147 nan 4.420 nan 0.000 0.287 152 P C -0.477 176.938 177.300 0.192 0.000 1.292 152 P CA -0.352 62.863 63.100 0.190 0.000 0.879 152 P CB 1.450 33.218 31.700 0.113 0.000 1.214 153 D N -0.469 120.046 120.400 0.191 0.000 2.154 153 D HA -0.054 4.585 4.640 -0.000 0.000 0.211 153 D C -0.105 176.274 176.300 0.132 0.000 0.977 153 D CA 1.116 55.185 54.000 0.115 0.000 0.869 153 D CB -0.322 40.590 40.800 0.187 0.000 1.022 153 D HN 0.278 nan 8.370 nan 0.000 0.461 154 D N 0.960 121.440 120.400 0.134 0.000 2.414 154 D HA 0.052 4.692 4.640 -0.000 0.000 0.242 154 D C 0.245 176.561 176.300 0.026 0.000 1.129 154 D CA -0.395 53.676 54.000 0.118 0.000 0.885 154 D CB 1.074 41.901 40.800 0.044 0.000 1.198 154 D HN 0.112 nan 8.370 nan 0.000 0.437 155 L N 2.688 123.851 121.223 -0.100 0.000 2.490 155 L HA -0.055 4.285 4.340 -0.000 0.000 0.274 155 L C -0.050 176.509 176.870 -0.518 0.000 1.201 155 L CA 0.556 54.936 54.840 -0.768 0.000 0.869 155 L CB 0.316 41.908 42.059 -0.778 0.000 1.123 155 L HN 0.193 nan 8.230 nan 0.000 0.484 156 Q N 4.055 123.510 119.800 -0.574 0.000 2.266 156 Q HA 0.445 4.784 4.340 -0.000 0.000 0.261 156 Q C -1.047 174.630 176.000 -0.538 0.000 0.985 156 Q CA -0.329 55.205 55.803 -0.447 0.000 0.873 156 Q CB 1.893 30.449 28.738 -0.304 0.000 1.306 156 Q HN 0.740 nan 8.270 nan 0.000 0.447 157 c N 1.072 119.228 118.600 -0.740 0.000 2.563 157 c HA 0.814 5.384 4.570 -0.000 0.000 0.314 157 c C -0.256 173.276 174.090 -0.930 0.000 1.199 157 c CA -0.665 55.129 56.329 -0.892 0.000 1.564 157 c CB 1.929 43.751 42.510 -1.147 0.000 2.173 157 c HN 0.639 nan 8.230 nan 0.000 0.485 158 V N 2.829 122.406 119.914 -0.562 0.000 3.049 158 V HA 0.701 4.821 4.120 -0.000 0.000 0.309 158 V C -1.793 174.147 176.094 -0.256 0.000 1.148 158 V CA -0.410 61.738 62.300 -0.252 0.000 0.990 158 V CB 2.157 33.925 31.823 -0.093 0.000 1.039 158 V HN 0.727 nan 8.190 nan 0.000 0.430 159 F N 5.902 125.932 119.950 0.134 0.000 2.458 159 F HA 0.775 5.302 4.527 -0.000 0.000 0.336 159 F C 0.380 176.213 175.800 0.054 0.000 1.114 159 F CA -0.512 57.547 58.000 0.098 0.000 0.987 159 F CB 1.669 40.745 39.000 0.127 0.000 1.130 159 F HN 0.514 nan 8.300 nan 0.000 0.458 160 I N -1.428 119.277 120.570 0.225 0.000 3.264 160 I HA 0.726 4.896 4.170 -0.000 0.000 0.315 160 I C -1.009 175.152 176.117 0.075 0.000 1.154 160 I CA -0.954 60.414 61.300 0.114 0.000 0.962 160 I CB 2.353 40.382 38.000 0.049 0.000 1.265 160 I HN 0.280 nan 8.210 nan 0.000 0.463 161 T N 3.041 117.619 114.554 0.039 0.000 2.824 161 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 161 T C -0.548 174.146 174.700 -0.009 0.000 0.995 161 T CA -0.395 61.716 62.100 0.018 0.000 1.009 161 T CB 1.733 70.615 68.868 0.023 0.000 0.955 161 T HN 0.460 nan 8.240 nan 0.000 0.452 162 L N 4.255 125.466 121.223 -0.021 0.000 2.313 162 L HA 0.493 4.833 4.340 -0.000 0.000 0.282 162 L C -1.013 175.853 176.870 -0.007 0.000 1.092 162 L CA 0.015 54.835 54.840 -0.033 0.000 0.831 162 L CB -0.359 41.677 42.059 -0.038 0.000 1.159 162 L HN 0.552 nan 8.230 nan 0.000 0.442 163 L N 6.053 127.279 121.223 0.005 0.000 2.319 163 L HA 0.640 4.980 4.340 -0.000 0.000 0.267 163 L C -2.151 174.732 176.870 0.022 0.000 1.011 163 L CA -2.152 52.699 54.840 0.019 0.000 0.818 163 L CB 1.500 43.579 42.059 0.034 0.000 1.316 163 L HN 0.452 nan 8.230 nan 0.000 0.432 164 P HA 0.109 nan 4.420 nan 0.000 0.268 164 P C -0.215 177.105 177.300 0.034 0.000 1.205 164 P CA -0.089 63.025 63.100 0.023 0.000 0.771 164 P CB 0.525 32.238 31.700 0.021 0.000 0.858 165 N N 1.587 120.306 118.700 0.031 0.000 2.192 165 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 165 N C 1.217 176.758 175.510 0.052 0.000 1.013 165 N CA 1.398 54.472 53.050 0.039 0.000 0.863 165 N CB -0.368 38.137 38.487 0.030 0.000 0.990 165 N HN 0.560 nan 8.380 nan 0.000 0.430 166 E N 0.119 120.346 120.200 0.044 0.000 2.086 166 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 166 E C 1.508 178.145 176.600 0.062 0.000 1.012 166 E CA 1.495 57.923 56.400 0.048 0.000 0.812 166 E CB -0.288 29.433 29.700 0.035 0.000 0.743 166 E HN 0.458 nan 8.360 nan 0.000 0.453 167 N N 0.027 118.763 118.700 0.061 0.000 2.094 167 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 167 N C 1.587 177.162 175.510 0.108 0.000 1.023 167 N CA 1.466 54.558 53.050 0.070 0.000 0.857 167 N CB -0.422 38.102 38.487 0.063 0.000 1.013 167 N HN 0.193 nan 8.380 nan 0.000 0.426 168 c N -0.138 118.545 118.600 0.138 0.000 2.500 168 c HA 0.194 4.764 4.570 -0.000 0.000 0.279 168 c C 2.794 177.061 174.090 0.294 0.000 1.288 168 c CA 0.411 56.889 56.329 0.249 0.000 1.710 168 c CB -1.223 41.394 42.510 0.178 0.000 2.052 168 c HN 0.528 nan 8.230 nan 0.000 0.488 169 A N 0.323 123.247 122.820 0.173 0.000 2.019 169 A HA -0.232 4.087 4.320 -0.000 0.000 0.219 169 A C 2.175 179.844 177.584 0.143 0.000 1.164 169 A CA 1.931 54.061 52.037 0.155 0.000 0.644 169 A CB -0.551 18.506 19.000 0.095 0.000 0.805 169 A HN 0.713 nan 8.150 nan 0.000 0.449 170 K N 0.038 120.507 120.400 0.115 0.000 2.057 170 K HA -0.096 4.223 4.320 -0.000 0.000 0.206 170 K C 1.571 178.214 176.600 0.071 0.000 1.050 170 K CA 1.811 58.145 56.287 0.079 0.000 0.935 170 K CB -0.167 32.368 32.500 0.058 0.000 0.715 170 K HN 0.455 nan 8.250 nan 0.000 0.439 171 V N -1.722 118.238 119.914 0.077 0.000 3.650 171 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 171 V C 0.284 176.332 176.094 -0.076 0.000 1.281 171 V CA -0.346 61.943 62.300 -0.019 0.000 1.120 171 V CB -0.763 31.000 31.823 -0.100 0.000 0.856 171 V HN 0.022 nan 8.190 nan 0.000 0.443 172 Y N -0.222 120.121 120.300 0.071 0.000 2.457 172 Y HA 0.615 5.165 4.550 -0.001 0.000 0.333 172 Y C 1.055 177.004 175.900 0.081 0.000 1.119 172 Y CA -0.723 57.435 58.100 0.096 0.000 1.143 172 Y CB 2.007 40.557 38.460 0.149 0.000 1.230 172 Y HN -0.123 nan 8.280 nan 0.000 0.469 173 L N 0.453 121.832 121.223 0.260 0.000 2.477 173 L HA 0.082 4.422 4.340 -0.000 0.000 0.220 173 L C 0.097 177.063 176.870 0.160 0.000 1.106 173 L CA 0.269 55.204 54.840 0.159 0.000 0.851 173 L CB -0.138 41.986 42.059 0.109 0.000 0.994 173 L HN 0.636 nan 8.230 nan 0.000 0.462 174 Q N 0.387 120.322 119.800 0.225 0.000 2.317 174 Q HA 0.220 4.560 4.340 -0.000 0.000 0.229 174 Q C -0.258 175.832 176.000 0.150 0.000 0.984 174 Q CA -0.020 55.886 55.803 0.171 0.000 0.911 174 Q CB 0.669 29.527 28.738 0.199 0.000 1.217 174 Q HN -0.028 nan 8.270 nan 0.000 0.501 175 K N 0.440 120.900 120.400 0.099 0.000 2.368 175 K HA 0.238 4.558 4.320 -0.000 0.000 0.282 175 K C -0.993 175.665 176.600 0.098 0.000 1.035 175 K CA -0.214 56.119 56.287 0.076 0.000 0.973 175 K CB 0.644 33.160 32.500 0.028 0.000 0.957 175 K HN 0.267 nan 8.250 nan 0.000 0.474 176 V N 4.010 123.971 119.914 0.078 0.000 2.328 176 V HA 0.120 4.240 4.120 -0.000 0.000 0.278 176 V C 0.557 176.678 176.094 0.045 0.000 1.021 176 V CA -0.584 61.751 62.300 0.057 0.000 0.838 176 V CB 0.946 32.796 31.823 0.045 0.000 0.999 176 V HN 0.939 nan 8.190 nan 0.000 0.447 177 T N -0.048 114.534 114.554 0.046 0.000 2.922 177 T HA 0.324 4.673 4.350 -0.000 0.000 0.281 177 T C 0.729 175.443 174.700 0.023 0.000 1.005 177 T CA -0.665 61.453 62.100 0.030 0.000 0.982 177 T CB 1.458 70.343 68.868 0.028 0.000 1.158 177 T HN 0.431 nan 8.240 nan 0.000 0.566 178 D N 0.296 120.697 120.400 0.003 0.000 2.218 178 D HA -0.077 4.562 4.640 -0.000 0.000 0.204 178 D C 1.889 178.177 176.300 -0.019 0.000 0.976 178 D CA 1.271 55.262 54.000 -0.014 0.000 0.853 178 D CB -0.304 40.475 40.800 -0.036 0.000 0.939 178 D HN 0.534 nan 8.370 nan 0.000 0.481 179 V N -1.856 118.052 119.914 -0.010 0.000 3.490 179 V HA 0.228 4.348 4.120 -0.000 0.000 0.315 179 V C 0.598 176.784 176.094 0.154 0.000 1.284 179 V CA -0.121 62.190 62.300 0.017 0.000 1.233 179 V CB -0.938 30.884 31.823 -0.002 0.000 1.101 179 V HN -0.070 nan 8.190 nan 0.000 0.425 180 M N 0.391 120.048 119.600 0.094 0.000 2.716 180 M HA 0.694 5.174 4.480 -0.000 0.000 0.307 180 M C -1.020 175.320 176.300 0.068 0.000 1.223 180 M CA -0.582 54.772 55.300 0.089 0.000 0.871 180 M CB 2.925 35.554 32.600 0.049 0.000 1.739 180 M HN 0.086 nan 8.290 nan 0.000 0.475 181 L N 0.112 121.382 121.223 0.077 0.000 2.350 181 L HA 0.676 5.016 4.340 -0.000 0.000 0.260 181 L C -1.388 175.532 176.870 0.082 0.000 1.015 181 L CA -0.847 54.036 54.840 0.072 0.000 0.821 181 L CB 2.475 44.581 42.059 0.077 0.000 1.370 181 L HN 0.738 nan 8.230 nan 0.000 0.416 182 c N 2.015 120.651 118.600 0.059 0.000 2.369 182 c HA 0.962 5.532 4.570 -0.000 0.000 0.322 182 c C -0.357 173.765 174.090 0.054 0.000 1.258 182 c CA -0.156 56.218 56.329 0.076 0.000 1.487 182 c CB 0.307 42.854 42.510 0.061 0.000 2.165 182 c HN 0.903 nan 8.230 nan 0.000 0.483 183 A N 4.198 127.073 122.820 0.092 0.000 2.604 183 A HA 0.983 5.303 4.320 -0.000 0.000 0.295 183 A C -0.128 177.510 177.584 0.092 0.000 1.067 183 A CA 0.353 52.397 52.037 0.012 0.000 0.683 183 A CB 1.049 19.927 19.000 -0.204 0.000 1.281 183 A HN 2.350 nan 8.150 nan 0.000 0.407 184 G N -0.382 108.454 108.800 0.060 0.000 2.591 184 G HA2 0.519 4.479 3.960 -0.000 0.000 0.104 184 G HA3 0.519 4.479 3.960 -0.000 0.000 0.104 184 G C 1.184 176.125 174.900 0.069 0.000 1.097 184 G CA 1.246 46.399 45.100 0.088 0.000 1.076 184 G HN 2.418 nan 8.290 nan 0.000 0.485 185 G N 0.087 108.907 108.800 0.034 0.000 2.298 185 G HA2 0.276 4.236 3.960 -0.000 0.000 0.271 185 G HA3 0.276 4.236 3.960 -0.000 0.000 0.271 185 G C 2.199 177.119 174.900 0.034 0.000 1.004 185 G CA 1.743 46.861 45.100 0.031 0.000 0.664 185 G HN 2.833 nan 8.290 nan 0.000 0.553 186 G N -2.178 106.647 108.800 0.041 0.000 2.877 186 G HA2 0.382 4.342 3.960 -0.000 0.000 0.279 186 G HA3 0.382 4.342 3.960 -0.000 0.000 0.279 186 G C 1.512 176.442 174.900 0.050 0.000 1.431 186 G CA 0.965 46.092 45.100 0.045 0.000 0.883 186 G HN 2.463 nan 8.290 nan 0.000 0.547 187 G N -1.615 107.217 108.800 0.053 0.000 2.258 187 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.233 187 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.233 187 G C 0.301 175.241 174.900 0.067 0.000 1.006 187 G CA 1.451 46.585 45.100 0.056 0.000 0.620 187 G HN 1.339 nan 8.290 nan 0.000 0.511 188 K N 0.688 121.132 120.400 0.073 0.000 2.376 188 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 188 K C -1.351 175.300 176.600 0.084 0.000 0.939 188 K CA -0.665 55.670 56.287 0.081 0.000 0.809 188 K CB 2.264 34.821 32.500 0.095 0.000 1.121 188 K HN 0.199 nan 8.250 nan 0.000 0.425 189 D N 0.568 121.017 120.400 0.081 0.000 2.807 189 D HA 0.075 4.715 4.640 -0.000 0.000 0.279 189 D C -1.000 175.350 176.300 0.083 0.000 1.247 189 D CA -0.299 53.759 54.000 0.098 0.000 0.749 189 D CB 1.320 42.179 40.800 0.098 0.000 1.264 189 D HN 0.467 nan 8.370 nan 0.000 0.421 190 T N -1.458 113.153 114.554 0.095 0.000 2.788 190 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 190 T C 0.368 175.093 174.700 0.041 0.000 0.984 190 T CA -0.420 61.712 62.100 0.055 0.000 0.972 190 T CB 1.201 70.098 68.868 0.050 0.000 1.039 190 T HN 0.580 nan 8.240 nan 0.000 0.530 191 c N -0.572 118.038 118.600 0.017 0.000 3.292 191 c HA 0.597 5.166 4.570 -0.000 0.000 0.369 191 c C -0.187 173.849 174.090 -0.090 0.000 1.664 191 c CA -1.001 55.334 56.329 0.010 0.000 1.204 191 c CB 1.445 44.011 42.510 0.093 0.000 1.978 191 c HN 1.179 nan 8.230 nan 0.000 0.435 192 R N 1.465 121.803 120.500 -0.269 0.000 2.485 192 R HA 0.103 4.442 4.340 -0.000 0.000 0.304 192 R C -0.150 176.010 176.300 -0.233 0.000 0.934 192 R CA 1.819 57.643 56.100 -0.461 0.000 1.102 192 R CB -0.210 29.366 30.300 -1.207 0.000 0.906 192 R HN 0.770 nan 8.270 nan 0.000 0.407 193 D N 2.188 122.504 120.400 -0.140 0.000 3.103 193 D HA -0.163 4.477 4.640 -0.000 0.000 0.211 193 D C -0.284 176.056 176.300 0.066 0.000 1.100 193 D CA 1.122 55.102 54.000 -0.034 0.000 0.961 193 D CB -0.744 40.062 40.800 0.009 0.000 1.093 193 D HN 0.677 nan 8.370 nan 0.000 0.427 194 D N -0.103 120.314 120.400 0.028 0.000 2.354 194 D HA 0.031 4.670 4.640 -0.000 0.000 0.209 194 D C 0.300 176.618 176.300 0.029 0.000 1.015 194 D CA 0.338 54.364 54.000 0.044 0.000 0.867 194 D CB 0.215 41.019 40.800 0.008 0.000 0.933 194 D HN 0.112 nan 8.370 nan 0.000 0.520 195 S N -0.429 115.279 115.700 0.014 0.000 2.593 195 S HA 0.163 4.633 4.470 -0.000 0.000 0.303 195 S C 1.630 176.203 174.600 -0.046 0.000 1.267 195 S CA 0.921 59.120 58.200 -0.002 0.000 1.047 195 S CB 0.619 63.831 63.200 0.020 0.000 0.777 195 S HN 0.488 nan 8.310 nan 0.000 0.498 196 G N 1.821 110.578 108.800 -0.072 0.000 2.284 196 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.261 196 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.261 196 G C 0.517 175.435 174.900 0.029 0.000 0.997 196 G CA 0.292 45.362 45.100 -0.050 0.000 0.621 196 G HN 1.236 nan 8.290 nan 0.000 0.534 197 G N 1.160 109.992 108.800 0.053 0.000 2.664 197 G HA2 0.476 4.436 3.960 -0.000 0.000 0.242 197 G HA3 0.476 4.436 3.960 -0.000 0.000 0.242 197 G C -1.533 173.434 174.900 0.112 0.000 1.225 197 G CA 0.155 45.309 45.100 0.090 0.000 0.849 197 G HN 0.452 nan 8.290 nan 0.000 0.581 198 P HA 0.334 nan 4.420 nan 0.000 0.281 198 P C -1.071 176.293 177.300 0.106 0.000 1.249 198 P CA -0.564 62.610 63.100 0.124 0.000 0.810 198 P CB 1.942 33.750 31.700 0.181 0.000 1.008 199 L N 3.352 124.611 121.223 0.060 0.000 2.406 199 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 199 L C -1.004 175.834 176.870 -0.054 0.000 0.982 199 L CA -0.513 54.317 54.840 -0.017 0.000 0.843 199 L CB 0.763 42.770 42.059 -0.088 0.000 1.225 199 L HN 0.219 nan 8.230 nan 0.000 0.412 200 I N 4.646 125.187 120.570 -0.049 0.000 2.362 200 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 200 I C -0.797 175.309 176.117 -0.018 0.000 0.994 200 I CA -0.413 60.852 61.300 -0.059 0.000 1.158 200 I CB 1.461 39.427 38.000 -0.056 0.000 1.315 200 I HN 0.532 nan 8.210 nan 0.000 0.451 201 c N 4.763 123.346 118.600 -0.029 0.000 2.379 201 c HA 0.517 5.086 4.570 -0.000 0.000 0.323 201 c C -0.151 173.942 174.090 0.004 0.000 1.262 201 c CA -0.550 55.778 56.329 -0.002 0.000 1.581 201 c CB 0.316 42.811 42.510 -0.025 0.000 2.221 201 c HN 0.849 nan 8.230 nan 0.000 0.497 208 I N 0.552 121.077 120.570 -0.075 0.000 2.608 208 I HA 0.730 4.900 4.170 -0.000 0.000 0.295 208 I C -0.846 175.190 176.117 -0.135 0.000 1.049 208 I CA -1.478 59.754 61.300 -0.114 0.000 1.063 208 I CB 2.144 40.100 38.000 -0.073 0.000 1.248 208 I HN -0.084 nan 8.210 nan 0.000 0.424 209 L N 7.278 128.390 121.223 -0.185 0.000 2.530 209 L HA 0.188 4.527 4.340 -0.000 0.000 0.273 209 L C 0.626 177.447 176.870 -0.081 0.000 1.141 209 L CA 0.781 55.521 54.840 -0.166 0.000 0.905 209 L CB 0.333 42.271 42.059 -0.201 0.000 1.202 209 L HN 0.710 nan 8.230 nan 0.000 0.473 210 Q N 3.894 123.661 119.800 -0.054 0.000 2.402 210 Q HA 0.445 4.785 4.340 -0.000 0.000 0.231 210 Q C 0.558 176.572 176.000 0.022 0.000 0.888 210 Q CA 0.702 56.493 55.803 -0.020 0.000 0.938 210 Q CB 1.237 29.955 28.738 -0.033 0.000 1.086 210 Q HN 0.852 nan 8.270 nan 0.000 0.543 211 G N 0.137 108.956 108.800 0.031 0.000 2.430 211 G HA2 0.407 4.366 3.960 -0.000 0.000 0.300 211 G HA3 0.407 4.366 3.960 -0.000 0.000 0.300 211 G C -1.317 173.660 174.900 0.128 0.000 1.330 211 G CA -0.176 44.982 45.100 0.095 0.000 0.813 211 G HN 0.008 nan 8.290 nan 0.000 0.487 212 T N -2.287 112.364 114.554 0.161 0.000 2.907 212 T HA 0.665 5.014 4.350 -0.000 0.000 0.292 212 T C 0.042 174.829 174.700 0.146 0.000 1.043 212 T CA -0.490 61.702 62.100 0.153 0.000 1.003 212 T CB 1.574 70.478 68.868 0.059 0.000 1.084 212 T HN 0.622 nan 8.240 nan 0.000 0.483 213 T N 2.327 116.922 114.554 0.067 0.000 2.902 213 T HA 0.287 4.637 4.350 -0.000 0.000 0.301 213 T C 0.923 175.518 174.700 -0.175 0.000 1.012 213 T CA -0.135 61.811 62.100 -0.256 0.000 1.151 213 T CB 1.036 69.824 68.868 -0.133 0.000 0.946 213 T HN 0.813 nan 8.240 nan 0.000 0.542 214 S N 2.251 117.784 115.700 -0.279 0.000 3.597 214 S HA 0.368 4.837 4.470 -0.000 0.000 0.206 214 S C -0.711 173.884 174.600 -0.009 0.000 0.948 214 S CA -0.386 57.800 58.200 -0.022 0.000 0.863 214 S CB 0.160 63.345 63.200 -0.026 0.000 1.015 214 S HN 0.787 nan 8.310 nan 0.000 0.616 215 Y N -0.854 119.283 120.300 -0.271 0.000 2.625 215 Y HA 0.841 5.391 4.550 -0.000 0.000 0.338 215 Y C -0.244 175.543 175.900 -0.188 0.000 1.123 215 Y CA -0.573 57.361 58.100 -0.278 0.000 1.046 215 Y CB 0.882 39.103 38.460 -0.398 0.000 1.299 215 Y HN 0.444 nan 8.280 nan 0.000 0.464 216 G N 0.158 109.024 108.800 0.111 0.000 2.682 216 G HA2 0.624 4.584 3.960 -0.000 0.000 0.303 216 G HA3 0.624 4.584 3.960 -0.000 0.000 0.303 216 G C -3.289 171.779 174.900 0.281 0.000 1.341 216 G CA -1.622 43.581 45.100 0.172 0.000 0.784 216 G HN 0.591 nan 8.290 nan 0.000 0.497 217 P HA 0.432 nan 4.420 nan 0.000 0.272 217 P C -0.755 176.618 177.300 0.122 0.000 1.230 217 P CA -0.220 62.949 63.100 0.114 0.000 0.788 217 P CB 1.674 33.391 31.700 0.028 0.000 0.949 218 V N 3.461 123.436 119.914 0.101 0.000 2.376 218 V HA 0.289 4.408 4.120 -0.000 0.000 0.287 218 V C -1.475 174.662 176.094 0.072 0.000 1.015 218 V CA -1.422 60.953 62.300 0.126 0.000 0.834 218 V CB 0.899 32.796 31.823 0.124 0.000 1.001 218 V HN 0.653 nan 8.190 nan 0.000 0.428 219 P HA 0.322 nan 4.420 nan 0.000 0.276 219 P C -0.346 177.026 177.300 0.120 0.000 1.261 219 P CA -0.469 62.693 63.100 0.103 0.000 0.800 219 P CB 0.874 32.601 31.700 0.044 0.000 1.066 220 c N -0.684 118.015 118.600 0.165 0.000 2.652 220 c HA 0.486 5.056 4.570 -0.000 0.000 0.412 220 c C 1.725 175.877 174.090 0.102 0.000 1.294 220 c CA 1.162 57.576 56.329 0.141 0.000 2.127 220 c CB -0.527 42.085 42.510 0.171 0.000 2.691 220 c HN 0.994 nan 8.230 nan 0.000 0.615 221 G N 2.117 110.971 108.800 0.088 0.000 2.148 221 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 221 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 221 G C 0.624 175.556 174.900 0.055 0.000 0.981 221 G CA 0.741 45.885 45.100 0.073 0.000 0.670 221 G HN 0.845 nan 8.290 nan 0.000 0.528 222 K N -0.093 120.335 120.400 0.046 0.000 2.430 222 K HA 0.229 4.549 4.320 -0.000 0.000 0.245 222 K C 2.339 178.951 176.600 0.019 0.000 0.792 222 K CA 1.557 57.858 56.287 0.024 0.000 0.929 222 K CB -1.013 31.490 32.500 0.006 0.000 0.816 222 K HN 1.185 nan 8.250 nan 0.000 0.874 223 G N -0.667 108.141 108.800 0.013 0.000 2.353 223 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.289 223 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.289 223 G C 0.032 174.931 174.900 -0.003 0.000 1.052 223 G CA 1.356 46.461 45.100 0.007 0.000 0.682 223 G HN 0.270 nan 8.290 nan 0.000 0.563 224 V N 2.076 121.982 119.914 -0.013 0.000 2.275 224 V HA 0.331 4.451 4.120 -0.000 0.000 0.272 224 V C -1.494 174.626 176.094 0.044 0.000 1.028 224 V CA -1.521 60.750 62.300 -0.048 0.000 0.810 224 V CB 1.597 33.325 31.823 -0.158 0.000 1.043 224 V HN 0.023 nan 8.190 nan 0.000 0.453 225 P HA 0.383 nan 4.420 nan 0.000 0.280 225 P C -0.422 177.026 177.300 0.248 0.000 1.278 225 P CA -0.094 63.105 63.100 0.165 0.000 0.787 225 P CB 0.662 32.456 31.700 0.156 0.000 1.163 226 A N 0.143 123.096 122.820 0.223 0.000 2.354 226 A HA 0.663 4.982 4.320 -0.000 0.000 0.321 226 A C -0.839 176.752 177.584 0.012 0.000 1.125 226 A CA -0.532 51.581 52.037 0.127 0.000 0.799 226 A CB 0.599 19.662 19.000 0.105 0.000 1.293 226 A HN 0.323 nan 8.150 nan 0.000 0.452 227 I N 1.116 121.437 120.570 -0.416 0.000 2.359 227 I HA 0.409 4.578 4.170 -0.000 0.000 0.294 227 I C -1.005 174.817 176.117 -0.491 0.000 0.987 227 I CA -0.198 60.800 61.300 -0.504 0.000 1.225 227 I CB 0.273 37.571 38.000 -1.171 0.000 1.366 227 I HN 0.543 nan 8.210 nan 0.000 0.466 228 Y N 2.392 122.594 120.300 -0.163 0.000 2.570 228 Y HA 0.414 4.963 4.550 -0.000 0.000 0.345 228 Y C 0.805 176.693 175.900 -0.019 0.000 1.014 228 Y CA -1.123 56.935 58.100 -0.069 0.000 1.063 228 Y CB 1.545 39.983 38.460 -0.037 0.000 1.272 228 Y HN 0.558 nan 8.280 nan 0.000 0.477 229 T N -0.996 113.652 114.554 0.156 0.000 2.884 229 T HA 0.152 4.502 4.350 -0.000 0.000 0.298 229 T C -0.044 174.782 174.700 0.211 0.000 0.998 229 T CA -0.788 61.411 62.100 0.164 0.000 1.124 229 T CB 0.536 69.441 68.868 0.063 0.000 0.931 229 T HN 0.517 nan 8.240 nan 0.000 0.531 230 N N 3.130 121.983 118.700 0.255 0.000 2.508 230 N HA 0.119 4.859 4.740 -0.000 0.000 0.253 230 N C 1.072 176.743 175.510 0.270 0.000 1.145 230 N CA -0.411 52.749 53.050 0.184 0.000 0.973 230 N CB -0.279 38.268 38.487 0.100 0.000 1.305 230 N HN 0.702 nan 8.380 nan 0.000 0.506 231 L N 2.682 124.042 121.223 0.228 0.000 2.127 231 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 231 L C 1.926 178.922 176.870 0.210 0.000 1.089 231 L CA 0.700 55.700 54.840 0.268 0.000 0.757 231 L CB -0.210 41.938 42.059 0.149 0.000 0.899 231 L HN 0.500 nan 8.230 nan 0.000 0.434 232 I N 0.157 120.786 120.570 0.098 0.000 2.264 232 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 232 I C 2.361 178.478 176.117 -0.001 0.000 1.111 232 I CA 1.620 62.945 61.300 0.041 0.000 1.382 232 I CB -0.287 37.718 38.000 0.008 0.000 1.060 232 I HN 0.104 nan 8.210 nan 0.000 0.418 233 K N -0.284 120.061 120.400 -0.092 0.000 2.362 233 K HA -0.091 4.229 4.320 -0.000 0.000 0.200 233 K C 1.438 177.790 176.600 -0.414 0.000 1.046 233 K CA 1.190 57.290 56.287 -0.312 0.000 0.952 233 K CB -0.354 31.822 32.500 -0.540 0.000 0.753 233 K HN 0.375 nan 8.250 nan 0.000 0.466 234 F N 0.461 120.469 119.950 0.097 0.000 2.678 234 F HA 0.176 4.703 4.527 -0.000 0.000 0.305 234 F C 1.578 177.499 175.800 0.202 0.000 1.090 234 F CA -0.429 57.687 58.000 0.192 0.000 1.272 234 F CB -0.148 38.993 39.000 0.235 0.000 1.060 234 F HN -0.089 nan 8.300 nan 0.000 0.576 235 N N 0.647 119.484 118.700 0.228 0.000 2.069 235 N HA -0.203 4.536 4.740 -0.000 0.000 0.196 235 N C 1.953 177.516 175.510 0.088 0.000 1.024 235 N CA 1.967 55.091 53.050 0.124 0.000 0.869 235 N CB -0.521 38.001 38.487 0.057 0.000 1.035 235 N HN 0.172 nan 8.380 nan 0.000 0.434 236 S N 0.054 115.815 115.700 0.103 0.000 2.343 236 S HA -0.166 4.304 4.470 -0.000 0.000 0.219 236 S C 1.638 176.287 174.600 0.082 0.000 1.033 236 S CA 1.122 59.363 58.200 0.068 0.000 1.014 236 S CB -0.614 62.631 63.200 0.075 0.000 0.915 236 S HN 0.592 nan 8.310 nan 0.000 0.435 237 W N 2.435 123.753 121.300 0.030 0.000 2.321 237 W HA -0.144 4.515 4.660 -0.001 0.000 0.306 237 W C 1.668 178.149 176.519 -0.063 0.000 1.217 237 W CA 1.156 58.505 57.345 0.007 0.000 1.257 237 W CB -0.555 28.969 29.460 0.106 0.000 1.145 237 W HN 0.213 nan 8.180 nan 0.000 0.509 238 I N 0.816 121.265 120.570 -0.202 0.000 2.090 238 I HA -0.373 3.797 4.170 -0.000 0.000 0.236 238 I C 2.553 178.314 176.117 -0.594 0.000 1.064 238 I CA 2.017 62.984 61.300 -0.554 0.000 1.324 238 I CB -0.809 37.084 38.000 -0.179 0.000 1.044 238 I HN -0.123 nan 8.210 nan 0.000 0.399 239 K N 0.286 120.480 120.400 -0.343 0.000 2.059 239 K HA -0.294 4.025 4.320 -0.000 0.000 0.212 239 K C 1.848 178.233 176.600 -0.359 0.000 1.050 239 K CA 2.187 58.285 56.287 -0.315 0.000 0.927 239 K CB -0.391 32.004 32.500 -0.176 0.000 0.714 239 K HN 0.292 nan 8.250 nan 0.000 0.447 240 D N 0.140 120.344 120.400 -0.327 0.000 2.104 240 D HA -0.131 4.508 4.640 -0.000 0.000 0.194 240 D C 1.635 177.678 176.300 -0.428 0.000 0.994 240 D CA 1.544 55.368 54.000 -0.295 0.000 0.830 240 D CB -0.101 40.579 40.800 -0.200 0.000 0.959 240 D HN 0.086 nan 8.370 nan 0.000 0.452 241 T N -0.042 114.101 114.554 -0.685 0.000 2.821 241 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 241 T C 2.103 176.264 174.700 -0.897 0.000 1.046 241 T CA 1.139 62.730 62.100 -0.848 0.000 1.139 241 T CB -0.154 67.976 68.868 -1.230 0.000 0.871 241 T HN 0.209 nan 8.240 nan 0.000 0.454 242 M N 0.285 119.300 119.600 -0.976 0.000 2.067 242 M HA -0.018 4.462 4.480 -0.000 0.000 0.260 242 M C 2.537 178.577 176.300 -0.435 0.000 1.069 242 M CA 1.651 56.335 55.300 -1.027 0.000 1.117 242 M CB -0.466 31.571 32.600 -0.939 0.000 1.334 242 M HN 0.223 nan 8.290 nan 0.000 0.407 243 M N 0.369 119.768 119.600 -0.335 0.000 2.117 243 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 243 M C 1.831 178.048 176.300 -0.139 0.000 1.065 243 M CA 1.791 56.983 55.300 -0.180 0.000 1.114 243 M CB -0.064 32.441 32.600 -0.159 0.000 1.361 243 M HN 0.066 nan 8.290 nan 0.000 0.408 244 K N 0.070 120.357 120.400 -0.187 0.000 2.365 244 K HA -0.008 4.312 4.320 -0.000 0.000 0.199 244 K C -0.082 176.463 176.600 -0.092 0.000 1.045 244 K CA 0.453 56.662 56.287 -0.130 0.000 0.962 244 K CB -0.092 32.320 32.500 -0.147 0.000 0.759 244 K HN 0.435 nan 8.250 nan 0.000 0.469 245 N N 1.368 120.005 118.700 -0.104 0.000 3.044 245 N HA 0.173 4.913 4.740 -0.000 0.000 0.254 245 N C -0.601 174.998 175.510 0.148 0.000 1.253 245 N CA 0.062 53.125 53.050 0.021 0.000 0.944 245 N CB 1.148 39.602 38.487 -0.056 0.000 1.217 245 N HN 0.101 nan 8.380 nan 0.000 0.498 246 A N 0.000 122.872 122.820 0.086 0.000 2.254 246 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 246 A CA 0.000 52.085 52.037 0.080 0.000 0.836 246 A CB 0.000 19.037 19.000 0.061 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486