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 1rkx_1_A DATA FIRST_RESID 2 DATA SEQUENCE INNSFWQGKR VFVTGHTGFK GGWLSLWLQT MGATVKGYSL TAPTVPSLFE DATA SEQUENCE TARVADGMQS EIGDIRDQNK LLESIREFQP EIVFHMAAQP LVRLSYSEPV DATA SEQUENCE ETYSTNVMGT VYLLEAIRHV GGVKAVVNIT SDKCYDNKEW IWGYRENEAM DATA SEQUENCE GGYDPYSNSK GCAELVTSSY RNSFFNPANY GQHGTAVATV RAGNVIGGGD DATA SEQUENCE WALDRIVPDI LRAFEQSQPV IIRNPHAIRP WQHVLEPLSG YLLLAQKLYT DATA SEQUENCE DGAEYAEGWN FGPNDADATP VKNIVEQMVK YWGEGASWQL XXXXXXXEAH DATA SEQUENCE YLKLDCSKAK MQLGWHPRWN LNTTLEYIVG WHKNWLSGTD MHEYSITEIN DATA SEQUENCE NYMNTK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.235 176.117 0.196 0.000 1.063 2 I CA 0.000 61.393 61.300 0.154 0.000 1.566 2 I CB 0.000 38.087 38.000 0.144 0.000 1.214 3 N N 5.196 124.024 118.700 0.212 0.000 2.437 3 N HA 0.288 5.026 4.740 -0.003 0.000 0.243 3 N C 0.727 176.448 175.510 0.353 0.000 1.041 3 N CA -0.311 52.866 53.050 0.211 0.000 0.940 3 N CB 0.761 39.316 38.487 0.114 0.000 1.133 3 N HN 0.595 nan 8.380 nan 0.000 0.506 4 N N 0.960 119.837 118.700 0.295 0.000 2.094 4 N HA -0.228 4.510 4.740 -0.003 0.000 0.191 4 N C 1.689 177.349 175.510 0.250 0.000 1.023 4 N CA 1.496 54.728 53.050 0.304 0.000 0.857 4 N CB 0.053 38.664 38.487 0.207 0.000 1.013 4 N HN 0.566 nan 8.380 nan 0.000 0.426 5 S N 0.530 116.332 115.700 0.170 0.000 2.423 5 S HA -0.151 4.317 4.470 -0.003 0.000 0.231 5 S C 1.764 176.395 174.600 0.050 0.000 1.014 5 S CA 0.459 58.719 58.200 0.100 0.000 0.965 5 S CB -0.599 62.646 63.200 0.074 0.000 0.785 5 S HN 0.412 nan 8.310 nan 0.000 0.495 6 F N 1.212 121.110 119.950 -0.087 0.000 2.146 6 F HA 0.088 4.613 4.527 -0.003 0.000 0.298 6 F C 1.721 177.283 175.800 -0.397 0.000 1.096 6 F CA 1.016 58.833 58.000 -0.305 0.000 1.275 6 F CB -0.522 38.197 39.000 -0.467 0.000 1.008 6 F HN 0.190 nan 8.300 nan 0.000 0.480 7 W N 0.644 121.907 121.300 -0.062 0.000 2.467 7 W HA -0.016 4.641 4.660 -0.004 0.000 0.275 7 W C 1.010 177.441 176.519 -0.147 0.000 1.239 7 W CA 0.260 57.522 57.345 -0.137 0.000 1.266 7 W CB -0.812 28.680 29.460 0.055 0.000 1.112 7 W HN -0.069 nan 8.180 nan 0.000 0.576 8 Q N 1.029 120.871 119.800 0.070 0.000 2.262 8 Q HA 0.192 4.530 4.340 -0.003 0.000 0.298 8 Q C 1.318 177.297 176.000 -0.035 0.000 1.083 8 Q CA 1.627 57.455 55.803 0.041 0.000 0.962 8 Q CB 0.353 29.108 28.738 0.028 0.000 1.104 8 Q HN 0.388 nan 8.270 nan 0.000 0.376 9 G N 3.302 112.111 108.800 0.014 0.000 2.220 9 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.269 9 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.269 9 G C -0.168 174.713 174.900 -0.032 0.000 0.977 9 G CA 0.355 45.450 45.100 -0.008 0.000 0.634 9 G HN 0.564 nan 8.290 nan 0.000 0.539 10 K N 0.935 121.298 120.400 -0.063 0.000 2.401 10 K HA 0.232 4.550 4.320 -0.003 0.000 0.278 10 K C 0.820 177.476 176.600 0.093 0.000 1.018 10 K CA -0.108 56.129 56.287 -0.085 0.000 0.981 10 K CB 0.466 32.836 32.500 -0.217 0.000 0.933 10 K HN 0.402 nan 8.250 nan 0.000 0.477 11 R N 1.907 122.447 120.500 0.068 0.000 2.210 11 R HA 0.230 4.568 4.340 -0.003 0.000 0.338 11 R C -0.443 176.090 176.300 0.388 0.000 1.062 11 R CA -0.433 55.750 56.100 0.139 0.000 0.902 11 R CB 0.550 30.664 30.300 -0.310 0.000 1.050 11 R HN 0.184 nan 8.270 nan 0.000 0.461 12 V N 4.939 125.208 119.914 0.592 0.000 2.448 12 V HA 0.320 4.438 4.120 -0.003 0.000 0.295 12 V C -0.575 175.849 176.094 0.549 0.000 1.025 12 V CA -0.826 61.816 62.300 0.570 0.000 0.859 12 V CB 1.395 33.529 31.823 0.518 0.000 0.988 12 V HN 0.520 nan 8.190 nan 0.000 0.431 13 F N 5.275 125.434 119.950 0.350 0.000 2.415 13 F HA 0.720 5.245 4.527 -0.004 0.000 0.348 13 F C -0.313 175.592 175.800 0.174 0.000 1.119 13 F CA -0.450 57.632 58.000 0.137 0.000 1.069 13 F CB 1.485 40.592 39.000 0.178 0.000 1.124 13 F HN 0.265 nan 8.300 nan 0.000 0.472 14 V N 5.016 124.740 119.914 -0.316 0.000 2.409 14 V HA 0.305 4.423 4.120 -0.003 0.000 0.290 14 V C -0.182 175.790 176.094 -0.203 0.000 1.017 14 V CA -0.760 61.487 62.300 -0.087 0.000 0.841 14 V CB 1.628 33.445 31.823 -0.010 0.000 1.003 14 V HN 0.853 nan 8.190 nan 0.000 0.426 15 T N 0.699 115.277 114.554 0.040 0.000 2.909 15 T HA 0.573 4.921 4.350 -0.003 0.000 0.289 15 T C 1.064 175.852 174.700 0.146 0.000 1.005 15 T CA 0.414 62.607 62.100 0.155 0.000 1.084 15 T CB 1.421 70.529 68.868 0.399 0.000 0.975 15 T HN 1.929 nan 8.240 nan 0.000 0.509 16 G N 2.279 111.173 108.800 0.156 0.000 2.147 16 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.244 16 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.244 16 G C 0.653 175.580 174.900 0.045 0.000 1.005 16 G CA 0.575 45.714 45.100 0.064 0.000 0.713 16 G HN 1.304 nan 8.290 nan 0.000 0.515 17 H N -0.052 118.974 119.070 -0.073 0.000 2.521 17 H HA -0.038 4.516 4.556 -0.004 0.000 0.286 17 H C 1.969 177.265 175.328 -0.053 0.000 1.034 17 H CA 1.846 57.866 56.048 -0.047 0.000 1.278 17 H CB -0.797 28.940 29.762 -0.041 0.000 1.386 17 H HN 0.668 nan 8.280 nan 0.000 0.567 18 T N -2.585 111.527 114.554 -0.736 0.000 3.129 18 T HA 0.309 4.657 4.350 -0.003 0.000 0.251 18 T C 1.137 175.660 174.700 -0.294 0.000 1.117 18 T CA 0.001 61.582 62.100 -0.865 0.000 1.034 18 T CB -0.085 68.064 68.868 -1.199 0.000 0.968 18 T HN 0.439 nan 8.240 nan 0.000 0.526 19 G N -0.009 108.718 108.800 -0.121 0.000 2.568 19 G HA2 0.477 4.435 3.960 -0.003 0.000 0.293 19 G HA3 0.477 4.435 3.960 -0.003 0.000 0.293 19 G C 0.098 175.079 174.900 0.136 0.000 1.347 19 G CA -0.823 44.291 45.100 0.023 0.000 1.039 19 G HN 0.069 nan 8.290 nan 0.000 0.523 20 F N 0.310 120.277 119.950 0.027 0.000 2.031 20 F HA 0.003 4.528 4.527 -0.004 0.000 0.295 20 F C 2.652 178.541 175.800 0.147 0.000 1.133 20 F CA 1.979 60.018 58.000 0.065 0.000 1.188 20 F CB -0.222 38.794 39.000 0.026 0.000 0.974 20 F HN 0.378 nan 8.300 nan 0.000 0.473 21 K N -0.177 120.155 120.400 -0.114 0.000 2.057 21 K HA -0.049 4.269 4.320 -0.003 0.000 0.206 21 K C 2.357 178.920 176.600 -0.060 0.000 1.050 21 K CA 1.128 57.288 56.287 -0.211 0.000 0.935 21 K CB -0.947 31.517 32.500 -0.060 0.000 0.715 21 K HN 0.469 nan 8.250 nan 0.000 0.439 22 G N 0.894 109.695 108.800 0.002 0.000 2.422 22 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.218 22 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.218 22 G C 1.538 176.459 174.900 0.034 0.000 1.146 22 G CA 0.984 46.097 45.100 0.023 0.000 0.769 22 G HN 0.414 nan 8.290 nan 0.000 0.547 23 G N -0.056 108.759 108.800 0.025 0.000 2.404 23 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.215 23 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.215 23 G C 1.577 176.427 174.900 -0.083 0.000 1.174 23 G CA 0.719 45.818 45.100 -0.002 0.000 0.780 23 G HN 0.485 nan 8.290 nan 0.000 0.537 24 W N 0.074 121.293 121.300 -0.136 0.000 2.358 24 W HA 0.045 4.704 4.660 -0.003 0.000 0.303 24 W C 2.426 178.899 176.519 -0.077 0.000 1.208 24 W CA 0.519 57.772 57.345 -0.153 0.000 1.274 24 W CB -0.402 28.871 29.460 -0.311 0.000 1.138 24 W HN 0.197 nan 8.180 nan 0.000 0.515 25 L N 0.072 121.353 121.223 0.098 0.000 2.017 25 L HA -0.188 4.149 4.340 -0.003 0.000 0.208 25 L C 2.328 179.165 176.870 -0.054 0.000 1.073 25 L CA 2.151 56.964 54.840 -0.045 0.000 0.745 25 L CB -1.168 40.756 42.059 -0.225 0.000 0.894 25 L HN -0.226 nan 8.230 nan 0.000 0.432 26 S N -0.441 115.250 115.700 -0.015 0.000 2.368 26 S HA -0.154 4.314 4.470 -0.003 0.000 0.225 26 S C 1.943 176.564 174.600 0.035 0.000 1.030 26 S CA 1.658 59.865 58.200 0.011 0.000 0.999 26 S CB -0.472 62.777 63.200 0.081 0.000 0.844 26 S HN 0.442 nan 8.310 nan 0.000 0.459 27 L N -0.163 121.080 121.223 0.034 0.000 2.046 27 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 27 L C 2.476 179.398 176.870 0.086 0.000 1.077 27 L CA 1.213 56.064 54.840 0.018 0.000 0.747 27 L CB -0.434 41.571 42.059 -0.090 0.000 0.896 27 L HN 0.460 nan 8.230 nan 0.000 0.432 28 W N 0.961 122.203 121.300 -0.097 0.000 2.355 28 W HA -0.185 4.473 4.660 -0.003 0.000 0.309 28 W C 2.310 178.716 176.519 -0.188 0.000 1.206 28 W CA 1.379 58.641 57.345 -0.137 0.000 1.284 28 W CB -0.642 28.697 29.460 -0.201 0.000 1.145 28 W HN 0.067 nan 8.180 nan 0.000 0.502 29 L N 0.267 121.490 121.223 0.000 0.000 2.042 29 L HA -0.295 4.043 4.340 -0.003 0.000 0.210 29 L C 2.681 179.570 176.870 0.031 0.000 1.076 29 L CA 1.754 56.514 54.840 -0.134 0.000 0.749 29 L CB -1.027 40.937 42.059 -0.159 0.000 0.893 29 L HN 0.021 nan 8.230 nan 0.000 0.432 30 Q N -0.541 119.297 119.800 0.063 0.000 2.061 30 Q HA -0.222 4.116 4.340 -0.003 0.000 0.204 30 Q C 2.260 178.317 176.000 0.095 0.000 0.984 30 Q CA 2.264 58.118 55.803 0.086 0.000 0.846 30 Q CB -0.422 28.368 28.738 0.086 0.000 0.902 30 Q HN 0.658 nan 8.270 nan 0.000 0.421 31 T N -1.303 113.308 114.554 0.095 0.000 2.881 31 T HA -0.095 4.252 4.350 -0.003 0.000 0.270 31 T C 1.602 176.375 174.700 0.121 0.000 1.068 31 T CA 0.993 63.147 62.100 0.090 0.000 1.131 31 T CB -0.100 68.802 68.868 0.057 0.000 0.871 31 T HN 0.155 nan 8.240 nan 0.000 0.479 32 M N 0.693 120.383 119.600 0.150 0.000 2.494 32 M HA 0.326 4.804 4.480 -0.003 0.000 0.232 32 M C 1.683 178.089 176.300 0.177 0.000 1.137 32 M CA 0.502 55.909 55.300 0.178 0.000 1.012 32 M CB 0.135 32.848 32.600 0.189 0.000 1.567 32 M HN 0.596 nan 8.290 nan 0.000 0.486 33 G N 0.992 109.875 108.800 0.138 0.000 2.143 33 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.249 33 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.249 33 G C 0.174 175.155 174.900 0.135 0.000 0.981 33 G CA 0.114 45.288 45.100 0.123 0.000 0.665 33 G HN 0.672 nan 8.290 nan 0.000 0.528 34 A N -0.292 122.630 122.820 0.170 0.000 2.332 34 A HA 0.709 5.027 4.320 -0.003 0.000 0.258 34 A C 0.695 178.384 177.584 0.176 0.000 1.087 34 A CA 0.893 53.049 52.037 0.200 0.000 0.802 34 A CB 0.512 19.680 19.000 0.280 0.000 1.042 34 A HN 0.748 nan 8.150 nan 0.000 0.489 35 T N 1.943 116.620 114.554 0.205 0.000 2.811 35 T HA 0.465 4.813 4.350 -0.003 0.000 0.309 35 T C -0.282 174.632 174.700 0.356 0.000 1.005 35 T CA -0.124 62.122 62.100 0.244 0.000 0.955 35 T CB -0.023 68.984 68.868 0.231 0.000 0.970 35 T HN 0.414 nan 8.240 nan 0.000 0.496 36 V N 4.057 124.102 119.914 0.219 0.000 2.547 36 V HA 0.583 4.701 4.120 -0.003 0.000 0.299 36 V C 0.114 176.130 176.094 -0.131 0.000 1.040 36 V CA -0.972 61.392 62.300 0.107 0.000 0.913 36 V CB 1.857 33.714 31.823 0.056 0.000 0.992 36 V HN 0.666 nan 8.190 nan 0.000 0.449 37 K N 2.215 122.349 120.400 -0.443 0.000 2.397 37 K HA 0.729 5.046 4.320 -0.003 0.000 0.253 37 K C -0.263 175.899 176.600 -0.730 0.000 0.932 37 K CA -0.391 55.489 56.287 -0.678 0.000 0.795 37 K CB 2.022 33.767 32.500 -1.258 0.000 1.159 37 K HN 0.936 nan 8.250 nan 0.000 0.424 38 G N 2.147 110.462 108.800 -0.809 0.000 2.453 38 G HA2 0.430 4.388 3.960 -0.003 0.000 0.323 38 G HA3 0.430 4.388 3.960 -0.003 0.000 0.323 38 G C -2.118 172.245 174.900 -0.895 0.000 1.198 38 G CA -0.479 43.882 45.100 -1.232 0.000 0.959 38 G HN 0.582 nan 8.290 nan 0.000 0.482 39 Y N 1.291 121.224 120.300 -0.612 0.000 2.315 39 Y HA 0.580 5.128 4.550 -0.003 0.000 0.324 39 Y C -0.303 175.640 175.900 0.073 0.000 1.062 39 Y CA -0.452 57.550 58.100 -0.164 0.000 1.159 39 Y CB 1.477 39.876 38.460 -0.102 0.000 1.145 39 Y HN 0.668 nan 8.280 nan 0.000 0.442 40 S N 4.241 119.908 115.700 -0.054 0.000 2.643 40 S HA 0.582 5.050 4.470 -0.003 0.000 0.270 40 S C -1.196 173.268 174.600 -0.227 0.000 1.166 40 S CA -0.981 57.167 58.200 -0.087 0.000 0.815 40 S CB 1.332 64.437 63.200 -0.160 0.000 1.139 40 S HN 0.601 nan 8.310 nan 0.000 0.472 41 L N 1.211 122.331 121.223 -0.171 0.000 2.469 41 L HA 0.424 4.761 4.340 -0.003 0.000 0.253 41 L C 0.660 177.398 176.870 -0.220 0.000 1.143 41 L CA -0.609 54.134 54.840 -0.161 0.000 0.804 41 L CB 0.365 42.369 42.059 -0.091 0.000 1.214 41 L HN 0.604 nan 8.230 nan 0.000 0.476 42 T N 1.232 115.679 114.554 -0.178 0.000 2.939 42 T HA 0.115 4.463 4.350 -0.003 0.000 0.319 42 T C 0.371 174.938 174.700 -0.222 0.000 1.082 42 T CA -0.376 61.605 62.100 -0.198 0.000 1.133 42 T CB 0.589 69.394 68.868 -0.104 0.000 1.019 42 T HN 0.660 nan 8.240 nan 0.000 0.548 43 A N 5.633 128.279 122.820 -0.290 0.000 2.608 43 A HA 0.107 4.425 4.320 -0.003 0.000 0.239 43 A C -0.092 177.434 177.584 -0.097 0.000 1.018 43 A CA -0.795 51.113 52.037 -0.215 0.000 0.766 43 A CB -0.132 18.816 19.000 -0.087 0.000 0.928 43 A HN 0.712 nan 8.150 nan 0.000 0.512 44 P HA -0.043 nan 4.420 nan 0.000 0.222 44 P C 0.559 177.854 177.300 -0.007 0.000 1.147 44 P CA 1.822 64.904 63.100 -0.031 0.000 0.790 44 P CB -0.131 31.558 31.700 -0.018 0.000 0.780 45 T N -3.572 110.987 114.554 0.009 0.000 2.838 45 T HA 0.593 4.941 4.350 -0.003 0.000 0.292 45 T C -1.017 173.665 174.700 -0.031 0.000 1.113 45 T CA -0.805 61.302 62.100 0.012 0.000 1.008 45 T CB 2.127 71.038 68.868 0.072 0.000 1.259 45 T HN -0.233 nan 8.240 nan 0.000 0.520 46 V N 2.326 122.190 119.914 -0.084 0.000 2.567 46 V HA 0.490 4.608 4.120 -0.003 0.000 0.298 46 V C -2.320 173.587 176.094 -0.312 0.000 1.047 46 V CA -1.315 60.885 62.300 -0.168 0.000 0.880 46 V CB 1.263 33.029 31.823 -0.095 0.000 1.009 46 V HN 0.941 nan 8.190 nan 0.000 0.429 47 P HA 0.539 nan 4.420 nan 0.000 0.275 47 P C -0.632 176.310 177.300 -0.596 0.000 1.270 47 P CA -0.321 62.310 63.100 -0.782 0.000 0.791 47 P CB 0.556 31.420 31.700 -1.393 0.000 1.089 48 S N -1.094 114.438 115.700 -0.280 0.000 2.564 48 S HA 0.306 4.774 4.470 -0.003 0.000 0.274 48 S C 0.348 175.131 174.600 0.304 0.000 1.124 48 S CA -0.718 57.570 58.200 0.147 0.000 0.869 48 S CB 1.069 64.350 63.200 0.136 0.000 1.105 48 S HN 0.290 nan 8.310 nan 0.000 0.472 49 L N 1.508 122.974 121.223 0.405 0.000 2.083 49 L HA 0.139 4.477 4.340 -0.003 0.000 0.209 49 L C 1.936 178.914 176.870 0.179 0.000 1.083 49 L CA 1.837 56.845 54.840 0.281 0.000 0.752 49 L CB -1.052 41.066 42.059 0.097 0.000 0.899 49 L HN 0.839 nan 8.230 nan 0.000 0.433 50 F N 0.636 120.603 119.950 0.028 0.000 2.063 50 F HA -0.277 4.248 4.527 -0.003 0.000 0.298 50 F C 2.390 178.193 175.800 0.005 0.000 1.109 50 F CA 2.307 60.295 58.000 -0.020 0.000 1.212 50 F CB -0.206 38.754 39.000 -0.066 0.000 0.973 50 F HN 0.212 nan 8.300 nan 0.000 0.480 51 E N -0.492 119.730 120.200 0.036 0.000 2.060 51 E HA -0.105 4.242 4.350 -0.003 0.000 0.189 51 E C 2.365 178.954 176.600 -0.017 0.000 0.974 51 E CA 1.769 58.132 56.400 -0.062 0.000 0.808 51 E CB -1.137 28.577 29.700 0.023 0.000 0.768 51 E HN 0.559 nan 8.360 nan 0.000 0.453 52 T N -0.356 114.244 114.554 0.077 0.000 2.788 52 T HA -0.018 4.330 4.350 -0.003 0.000 0.268 52 T C 1.796 176.580 174.700 0.139 0.000 1.044 52 T CA 1.338 63.530 62.100 0.153 0.000 1.139 52 T CB -0.118 68.915 68.868 0.274 0.000 0.867 52 T HN 0.097 nan 8.240 nan 0.000 0.454 53 A N 0.885 123.776 122.820 0.118 0.000 2.379 53 A HA 0.414 4.732 4.320 -0.003 0.000 0.236 53 A C 0.825 178.468 177.584 0.099 0.000 1.272 53 A CA -0.476 51.622 52.037 0.101 0.000 0.886 53 A CB -0.549 18.461 19.000 0.017 0.000 0.962 53 A HN 0.504 nan 8.150 nan 0.000 0.504 54 R N -1.077 119.401 120.500 -0.037 0.000 3.225 54 R HA -0.165 4.173 4.340 -0.003 0.000 0.245 54 R C 0.665 176.875 176.300 -0.149 0.000 0.928 54 R CA 0.463 56.468 56.100 -0.158 0.000 0.632 54 R CB -2.375 27.805 30.300 -0.199 0.000 1.038 54 R HN 0.330 nan 8.270 nan 0.000 0.461 55 V N -0.089 119.674 119.914 -0.252 0.000 2.392 55 V HA -0.314 3.803 4.120 -0.003 0.000 0.249 55 V C 2.587 178.597 176.094 -0.140 0.000 1.059 55 V CA 2.397 64.606 62.300 -0.152 0.000 1.051 55 V CB -0.424 31.353 31.823 -0.076 0.000 0.658 55 V HN 0.733 nan 8.190 nan 0.000 0.455 56 A N -0.258 122.338 122.820 -0.373 0.000 2.067 56 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 56 A C 1.845 179.388 177.584 -0.069 0.000 1.158 56 A CA 1.649 53.613 52.037 -0.121 0.000 0.661 56 A CB -0.571 18.344 19.000 -0.142 0.000 0.801 56 A HN 0.537 nan 8.150 nan 0.000 0.452 57 D N 0.279 120.602 120.400 -0.128 0.000 2.126 57 D HA -0.114 4.524 4.640 -0.003 0.000 0.190 57 D C 1.682 177.954 176.300 -0.047 0.000 1.001 57 D CA 1.804 55.739 54.000 -0.108 0.000 0.841 57 D CB -0.411 40.268 40.800 -0.203 0.000 0.949 57 D HN 0.424 nan 8.370 nan 0.000 0.446 58 G N -0.525 108.269 108.800 -0.011 0.000 3.591 58 G HA2 0.429 4.387 3.960 -0.003 0.000 0.282 58 G HA3 0.429 4.387 3.960 -0.003 0.000 0.282 58 G C 0.187 175.116 174.900 0.048 0.000 1.238 58 G CA -0.191 44.928 45.100 0.031 0.000 0.993 58 G HN 0.262 nan 8.290 nan 0.000 0.542 59 M N -2.909 116.714 119.600 0.038 0.000 2.880 59 M HA 0.498 4.976 4.480 -0.003 0.000 0.269 59 M C -1.638 174.674 176.300 0.019 0.000 1.248 59 M CA -1.020 54.300 55.300 0.034 0.000 0.821 59 M CB 1.477 34.093 32.600 0.027 0.000 1.650 59 M HN -0.144 nan 8.290 nan 0.000 0.479 60 Q N 1.707 121.492 119.800 -0.024 0.000 2.322 60 Q HA 0.445 4.783 4.340 -0.003 0.000 0.256 60 Q C -1.374 174.570 176.000 -0.093 0.000 0.960 60 Q CA -0.188 55.595 55.803 -0.034 0.000 0.934 60 Q CB 1.338 30.049 28.738 -0.046 0.000 1.200 60 Q HN 0.697 nan 8.270 nan 0.000 0.435 61 S N 3.957 119.659 115.700 0.002 0.000 2.456 61 S HA 0.278 4.746 4.470 -0.003 0.000 0.316 61 S C -1.077 173.556 174.600 0.054 0.000 1.089 61 S CA -0.579 57.654 58.200 0.055 0.000 1.101 61 S CB 1.102 64.506 63.200 0.340 0.000 0.995 61 S HN 0.753 nan 8.310 nan 0.000 0.468 62 E N 4.850 125.039 120.200 -0.020 0.000 2.187 62 E HA 0.408 4.756 4.350 -0.003 0.000 0.268 62 E C -0.977 175.569 176.600 -0.090 0.000 0.896 62 E CA -0.811 55.585 56.400 -0.007 0.000 0.766 62 E CB 0.783 30.519 29.700 0.060 0.000 1.142 62 E HN 0.508 nan 8.360 nan 0.000 0.408 63 I N 3.640 124.138 120.570 -0.119 0.000 2.304 63 I HA 0.517 4.685 4.170 -0.003 0.000 0.291 63 I C 0.510 176.429 176.117 -0.331 0.000 1.018 63 I CA -0.047 61.129 61.300 -0.207 0.000 1.260 63 I CB 0.500 38.429 38.000 -0.118 0.000 1.390 63 I HN 0.647 nan 8.210 nan 0.000 0.475 64 G N 5.200 113.643 108.800 -0.596 0.000 2.646 64 G HA2 0.257 4.215 3.960 -0.003 0.000 0.291 64 G HA3 0.257 4.215 3.960 -0.003 0.000 0.291 64 G C -1.881 172.776 174.900 -0.406 0.000 1.445 64 G CA -0.494 44.252 45.100 -0.589 0.000 0.814 64 G HN 0.407 nan 8.290 nan 0.000 0.495 65 D N 0.521 120.917 120.400 -0.005 0.000 2.198 65 D HA 0.216 4.854 4.640 -0.003 0.000 0.245 65 D C 1.876 178.417 176.300 0.401 0.000 1.079 65 D CA -0.628 53.465 54.000 0.154 0.000 0.854 65 D CB 1.564 42.434 40.800 0.116 0.000 1.148 65 D HN 0.392 nan 8.370 nan 0.000 0.456 66 I N 1.016 121.843 120.570 0.428 0.000 3.176 66 I HA -0.033 4.135 4.170 -0.003 0.000 0.275 66 I C 1.481 177.821 176.117 0.372 0.000 1.298 66 I CA 0.393 61.946 61.300 0.422 0.000 1.445 66 I CB 0.002 38.225 38.000 0.371 0.000 1.075 66 I HN 0.084 nan 8.210 nan 0.000 0.482 67 R N 0.882 121.575 120.500 0.322 0.000 2.310 67 R HA 0.055 4.393 4.340 -0.003 0.000 0.202 67 R C 0.300 176.736 176.300 0.226 0.000 0.933 67 R CA 0.146 56.472 56.100 0.378 0.000 1.054 67 R CB -0.137 30.318 30.300 0.258 0.000 0.985 67 R HN 0.316 nan 8.270 nan 0.000 0.489 68 D N 1.295 121.779 120.400 0.141 0.000 2.494 68 D HA -0.023 4.615 4.640 -0.003 0.000 0.217 68 D C 0.794 177.022 176.300 -0.120 0.000 1.153 68 D CA 0.029 54.041 54.000 0.019 0.000 0.954 68 D CB 0.798 41.660 40.800 0.104 0.000 1.034 68 D HN 0.100 nan 8.370 nan 0.000 0.518 69 Q N 3.169 122.686 119.800 -0.473 0.000 2.096 69 Q HA -0.256 4.082 4.340 -0.003 0.000 0.208 69 Q C 1.538 177.369 176.000 -0.282 0.000 0.993 69 Q CA 1.511 56.908 55.803 -0.678 0.000 0.862 69 Q CB 0.068 28.141 28.738 -1.108 0.000 0.915 69 Q HN 0.461 nan 8.270 nan 0.000 0.416 70 N N 0.205 118.789 118.700 -0.192 0.000 2.171 70 N HA -0.177 4.561 4.740 -0.003 0.000 0.184 70 N C 1.764 177.245 175.510 -0.049 0.000 1.021 70 N CA 1.264 54.252 53.050 -0.103 0.000 0.854 70 N CB -0.062 38.379 38.487 -0.077 0.000 0.994 70 N HN 0.222 nan 8.380 nan 0.000 0.426 71 K N 0.437 120.835 120.400 -0.004 0.000 2.057 71 K HA -0.131 4.187 4.320 -0.003 0.000 0.207 71 K C 2.170 178.804 176.600 0.056 0.000 1.049 71 K CA 0.768 57.105 56.287 0.083 0.000 0.931 71 K CB -0.134 32.470 32.500 0.172 0.000 0.714 71 K HN 0.101 nan 8.250 nan 0.000 0.440 72 L N 1.369 122.558 121.223 -0.057 0.000 2.056 72 L HA -0.124 4.214 4.340 -0.003 0.000 0.207 72 L C 2.073 178.807 176.870 -0.225 0.000 1.078 72 L CA 1.287 55.934 54.840 -0.321 0.000 0.749 72 L CB -0.627 41.265 42.059 -0.278 0.000 0.901 72 L HN 0.241 nan 8.230 nan 0.000 0.433 73 L N -0.376 120.766 121.223 -0.136 0.000 2.012 73 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 73 L C 2.401 179.218 176.870 -0.088 0.000 1.073 73 L CA 1.845 56.622 54.840 -0.105 0.000 0.748 73 L CB -0.923 41.094 42.059 -0.070 0.000 0.891 73 L HN 0.294 nan 8.230 nan 0.000 0.431 74 E N -0.663 119.509 120.200 -0.047 0.000 2.106 74 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 74 E C 2.375 178.981 176.600 0.011 0.000 0.984 74 E CA 1.235 57.629 56.400 -0.009 0.000 0.806 74 E CB -0.520 29.191 29.700 0.019 0.000 0.750 74 E HN 0.587 nan 8.360 nan 0.000 0.458 75 S N 0.350 116.060 115.700 0.017 0.000 2.368 75 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 75 S C 2.047 176.631 174.600 -0.025 0.000 1.030 75 S CA 0.758 59.016 58.200 0.097 0.000 0.999 75 S CB -0.118 63.205 63.200 0.205 0.000 0.844 75 S HN 0.171 nan 8.310 nan 0.000 0.459 76 I N 0.775 121.177 120.570 -0.279 0.000 2.286 76 I HA -0.077 4.091 4.170 -0.003 0.000 0.245 76 I C 2.835 178.864 176.117 -0.148 0.000 1.104 76 I CA 0.916 61.946 61.300 -0.451 0.000 1.397 76 I CB -0.360 37.314 38.000 -0.544 0.000 1.072 76 I HN 0.278 nan 8.210 nan 0.000 0.417 77 R N 0.959 121.408 120.500 -0.085 0.000 2.083 77 R HA -0.230 4.108 4.340 -0.003 0.000 0.237 77 R C 2.319 178.627 176.300 0.014 0.000 1.137 77 R CA 1.675 57.756 56.100 -0.031 0.000 0.951 77 R CB -0.254 30.032 30.300 -0.022 0.000 0.851 77 R HN 0.266 nan 8.270 nan 0.000 0.434 78 E N -0.058 120.174 120.200 0.054 0.000 2.110 78 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 78 E C 1.577 178.276 176.600 0.165 0.000 0.988 78 E CA 1.179 57.640 56.400 0.101 0.000 0.804 78 E CB -0.206 29.570 29.700 0.126 0.000 0.745 78 E HN 0.323 nan 8.360 nan 0.000 0.458 79 F N 1.408 121.370 119.950 0.021 0.000 2.387 79 F HA 0.067 4.592 4.527 -0.004 0.000 0.294 79 F C 0.554 176.372 175.800 0.030 0.000 1.093 79 F CA 0.715 58.749 58.000 0.057 0.000 1.420 79 F CB 0.303 39.388 39.000 0.142 0.000 1.086 79 F HN -0.084 nan 8.300 nan 0.000 0.531 80 Q N 0.919 120.673 119.800 -0.078 0.000 2.459 80 Q HA -0.165 4.173 4.340 -0.003 0.000 0.322 80 Q C -2.360 173.486 176.000 -0.255 0.000 1.427 80 Q CA 0.600 56.307 55.803 -0.160 0.000 0.861 80 Q CB -2.263 26.379 28.738 -0.161 0.000 1.137 80 Q HN 0.292 nan 8.270 nan 0.000 0.394 81 P HA 0.051 nan 4.420 nan 0.000 0.274 81 P C 0.171 177.488 177.300 0.030 0.000 1.231 81 P CA 0.112 63.232 63.100 0.034 0.000 0.790 81 P CB 0.665 32.602 31.700 0.394 0.000 0.951 82 E N 0.759 121.009 120.200 0.083 0.000 2.389 82 E HA 0.207 4.555 4.350 -0.003 0.000 0.199 82 E C 0.350 177.053 176.600 0.172 0.000 0.978 82 E CA 0.308 56.778 56.400 0.117 0.000 0.912 82 E CB 0.292 30.105 29.700 0.189 0.000 0.907 82 E HN 0.435 nan 8.360 nan 0.000 0.494 83 I N 1.267 121.959 120.570 0.203 0.000 2.582 83 I HA 0.306 4.474 4.170 -0.003 0.000 0.292 83 I C -1.027 175.191 176.117 0.168 0.000 1.066 83 I CA -1.072 60.329 61.300 0.169 0.000 1.053 83 I CB 2.637 40.793 38.000 0.260 0.000 1.241 83 I HN -0.255 nan 8.210 nan 0.000 0.421 84 V N 5.813 125.727 119.914 -0.000 0.000 2.588 84 V HA 0.468 4.586 4.120 -0.003 0.000 0.304 84 V C -1.059 174.966 176.094 -0.115 0.000 1.042 84 V CA -0.579 61.778 62.300 0.093 0.000 0.877 84 V CB 2.028 33.916 31.823 0.109 0.000 0.996 84 V HN 0.400 nan 8.190 nan 0.000 0.425 85 F N 3.026 123.093 119.950 0.196 0.000 2.427 85 F HA 0.446 4.971 4.527 -0.004 0.000 0.348 85 F C 0.059 175.959 175.800 0.166 0.000 1.125 85 F CA -0.532 57.543 58.000 0.125 0.000 0.989 85 F CB 1.224 40.271 39.000 0.078 0.000 1.165 85 F HN 0.592 nan 8.300 nan 0.000 0.442 86 H N 4.880 124.055 119.070 0.176 0.000 2.741 86 H HA 0.396 4.950 4.556 -0.004 0.000 0.282 86 H C 0.027 175.419 175.328 0.107 0.000 1.122 86 H CA -0.270 55.857 56.048 0.132 0.000 1.293 86 H CB 0.749 30.557 29.762 0.077 0.000 1.415 86 H HN 0.710 nan 8.280 nan 0.000 0.472 87 M N 3.115 122.664 119.600 -0.086 0.000 2.292 87 M HA 0.316 4.793 4.480 -0.003 0.000 0.286 87 M C 0.622 176.825 176.300 -0.161 0.000 1.002 87 M CA -0.208 55.017 55.300 -0.124 0.000 1.029 87 M CB 0.706 33.315 32.600 0.016 0.000 1.537 87 M HN 0.589 nan 8.290 nan 0.000 0.543 88 A N 1.907 124.625 122.820 -0.170 0.000 2.488 88 A HA 0.661 4.979 4.320 -0.003 0.000 0.249 88 A C 0.140 177.672 177.584 -0.087 0.000 1.083 88 A CA 0.232 52.248 52.037 -0.036 0.000 0.768 88 A CB -0.033 19.058 19.000 0.151 0.000 1.017 88 A HN 0.472 nan 8.150 nan 0.000 0.496 89 A N 1.814 124.631 122.820 -0.005 0.000 2.522 89 A HA 0.563 4.881 4.320 -0.003 0.000 0.291 89 A C -0.974 176.639 177.584 0.049 0.000 1.039 89 A CA -0.547 51.506 52.037 0.027 0.000 0.643 89 A CB 0.652 19.660 19.000 0.014 0.000 1.310 89 A HN 0.777 nan 8.150 nan 0.000 0.436 90 Q N 1.413 121.252 119.800 0.066 0.000 2.389 90 Q HA 0.338 4.676 4.340 -0.003 0.000 0.244 90 Q C -1.917 174.134 176.000 0.085 0.000 1.056 90 Q CA -1.871 53.962 55.803 0.050 0.000 0.908 90 Q CB 0.922 29.685 28.738 0.042 0.000 1.273 90 Q HN 0.503 nan 8.270 nan 0.000 0.471 91 P HA 0.085 nan 4.420 nan 0.000 0.255 91 P C -0.081 176.886 177.300 -0.555 0.000 1.248 91 P CA 0.223 63.236 63.100 -0.145 0.000 0.807 91 P CB 0.415 32.084 31.700 -0.051 0.000 1.150 92 L N 0.136 121.146 121.223 -0.355 0.000 2.275 92 L HA 0.215 4.553 4.340 -0.003 0.000 0.288 92 L C 1.922 178.602 176.870 -0.317 0.000 1.046 92 L CA -0.794 53.844 54.840 -0.336 0.000 0.805 92 L CB 1.897 43.870 42.059 -0.142 0.000 1.193 92 L HN -0.305 nan 8.230 nan 0.000 0.426 93 V N 3.116 122.837 119.914 -0.321 0.000 2.261 93 V HA -0.253 3.865 4.120 -0.003 0.000 0.246 93 V C 2.529 178.648 176.094 0.041 0.000 1.047 93 V CA 1.912 64.157 62.300 -0.093 0.000 1.015 93 V CB -0.649 31.190 31.823 0.026 0.000 0.642 93 V HN 0.883 nan 8.190 nan 0.000 0.446 94 R N -0.243 120.313 120.500 0.093 0.000 2.094 94 R HA -0.225 4.113 4.340 -0.003 0.000 0.239 94 R C 2.299 178.695 176.300 0.161 0.000 1.137 94 R CA 2.123 58.339 56.100 0.192 0.000 0.943 94 R CB -0.498 29.861 30.300 0.098 0.000 0.850 94 R HN 0.418 nan 8.270 nan 0.000 0.433 95 L N 1.180 122.437 121.223 0.057 0.000 2.187 95 L HA -0.143 4.195 4.340 -0.003 0.000 0.213 95 L C 2.258 179.149 176.870 0.035 0.000 1.100 95 L CA 2.241 57.106 54.840 0.042 0.000 0.765 95 L CB -0.502 41.560 42.059 0.006 0.000 0.904 95 L HN 0.372 nan 8.230 nan 0.000 0.437 96 S N -2.250 113.441 115.700 -0.014 0.000 2.447 96 S HA -0.209 4.259 4.470 -0.003 0.000 0.233 96 S C 1.967 176.507 174.600 -0.101 0.000 1.006 96 S CA 0.918 59.066 58.200 -0.087 0.000 0.957 96 S CB -0.907 62.201 63.200 -0.154 0.000 0.773 96 S HN 0.588 nan 8.310 nan 0.000 0.507 97 Y N 2.502 122.823 120.300 0.036 0.000 2.337 97 Y HA -0.011 4.536 4.550 -0.004 0.000 0.293 97 Y C 3.073 178.994 175.900 0.035 0.000 1.123 97 Y CA 1.070 59.193 58.100 0.039 0.000 1.201 97 Y CB -0.047 38.439 38.460 0.044 0.000 1.011 97 Y HN 0.545 nan 8.280 nan 0.000 0.545 98 S N -0.985 114.821 115.700 0.176 0.000 2.486 98 S HA 0.057 4.524 4.470 -0.003 0.000 0.220 98 S C 0.541 175.188 174.600 0.079 0.000 1.011 98 S CA 0.099 58.366 58.200 0.112 0.000 0.921 98 S CB 0.075 63.328 63.200 0.088 0.000 0.785 98 S HN 0.376 nan 8.310 nan 0.000 0.517 99 E N 1.904 122.143 120.200 0.065 0.000 4.052 99 E HA 0.207 4.554 4.350 -0.003 0.000 0.219 99 E C -2.172 174.455 176.600 0.045 0.000 1.166 99 E CA -1.722 54.709 56.400 0.052 0.000 1.338 99 E CB 1.400 31.125 29.700 0.041 0.000 1.212 99 E HN 0.362 nan 8.360 nan 0.000 0.432 100 P HA -0.163 nan 4.420 nan 0.000 0.215 100 P C 1.546 178.957 177.300 0.185 0.000 1.153 100 P CA 0.903 64.056 63.100 0.088 0.000 0.853 100 P CB 0.364 32.143 31.700 0.131 0.000 0.788 101 V N 1.463 121.470 119.914 0.156 0.000 2.261 101 V HA -0.204 3.913 4.120 -0.003 0.000 0.246 101 V C 2.744 178.922 176.094 0.141 0.000 1.047 101 V CA 2.022 64.417 62.300 0.158 0.000 1.015 101 V CB -1.275 30.604 31.823 0.093 0.000 0.642 101 V HN 0.089 nan 8.190 nan 0.000 0.446 102 E N 0.065 120.320 120.200 0.093 0.000 2.153 102 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 102 E C 2.301 178.937 176.600 0.059 0.000 0.988 102 E CA 1.754 58.199 56.400 0.074 0.000 0.811 102 E CB -0.630 29.104 29.700 0.056 0.000 0.746 102 E HN 0.603 nan 8.360 nan 0.000 0.466 103 T N 0.547 115.115 114.554 0.024 0.000 2.708 103 T HA -0.136 4.212 4.350 -0.003 0.000 0.266 103 T C 1.788 176.438 174.700 -0.084 0.000 1.037 103 T CA 1.129 63.196 62.100 -0.055 0.000 1.146 103 T CB -0.427 68.346 68.868 -0.158 0.000 0.865 103 T HN 0.231 nan 8.240 nan 0.000 0.435 104 Y N 1.827 122.126 120.300 -0.002 0.000 2.200 104 Y HA -0.170 4.378 4.550 -0.004 0.000 0.290 104 Y C 3.060 178.950 175.900 -0.017 0.000 1.137 104 Y CA 1.284 59.373 58.100 -0.019 0.000 1.163 104 Y CB -0.342 38.102 38.460 -0.026 0.000 0.988 104 Y HN 0.289 nan 8.280 nan 0.000 0.518 105 S N -1.223 114.571 115.700 0.157 0.000 2.356 105 S HA -0.201 4.267 4.470 -0.003 0.000 0.223 105 S C 1.929 176.568 174.600 0.065 0.000 1.032 105 S CA 1.768 60.024 58.200 0.092 0.000 1.005 105 S CB -1.086 62.175 63.200 0.102 0.000 0.867 105 S HN 0.371 nan 8.310 nan 0.000 0.449 106 T N 2.840 117.439 114.554 0.075 0.000 2.701 106 T HA 0.014 4.362 4.350 -0.003 0.000 0.263 106 T C 1.739 176.484 174.700 0.075 0.000 1.040 106 T CA 1.548 63.698 62.100 0.084 0.000 1.147 106 T CB -0.525 68.389 68.868 0.078 0.000 0.865 106 T HN 0.442 nan 8.240 nan 0.000 0.426 107 N N 0.584 119.308 118.700 0.039 0.000 2.250 107 N HA 0.029 4.767 4.740 -0.003 0.000 0.181 107 N C 1.859 177.384 175.510 0.026 0.000 1.017 107 N CA 0.551 53.616 53.050 0.026 0.000 0.866 107 N CB -0.433 38.025 38.487 -0.048 0.000 0.985 107 N HN 0.224 nan 8.380 nan 0.000 0.429 108 V N 0.846 120.773 119.914 0.022 0.000 2.391 108 V HA 0.012 4.130 4.120 -0.003 0.000 0.237 108 V C 2.176 178.214 176.094 -0.093 0.000 1.046 108 V CA 0.926 63.229 62.300 0.006 0.000 1.053 108 V CB -0.320 31.550 31.823 0.079 0.000 0.704 108 V HN 0.126 nan 8.190 nan 0.000 0.475 109 M N 0.991 120.499 119.600 -0.154 0.000 2.213 109 M HA -0.036 4.442 4.480 -0.003 0.000 0.263 109 M C 2.268 178.201 176.300 -0.611 0.000 1.062 109 M CA 1.843 56.866 55.300 -0.461 0.000 1.105 109 M CB -1.888 30.427 32.600 -0.474 0.000 1.385 109 M HN 0.457 nan 8.290 nan 0.000 0.417 110 G N -0.209 108.468 108.800 -0.205 0.000 2.440 110 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.218 110 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.218 110 G C 1.565 176.413 174.900 -0.087 0.000 1.154 110 G CA 1.564 46.658 45.100 -0.010 0.000 0.767 110 G HN 0.416 nan 8.290 nan 0.000 0.552 111 T N 0.707 115.213 114.554 -0.080 0.000 2.777 111 T HA -0.080 4.268 4.350 -0.003 0.000 0.266 111 T C 2.556 177.082 174.700 -0.290 0.000 1.040 111 T CA 1.102 63.094 62.100 -0.179 0.000 1.141 111 T CB -0.228 68.628 68.868 -0.020 0.000 0.868 111 T HN 0.058 nan 8.240 nan 0.000 0.444 112 V N 0.536 120.273 119.914 -0.294 0.000 2.287 112 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 112 V C 2.054 178.009 176.094 -0.232 0.000 1.053 112 V CA 1.641 63.740 62.300 -0.336 0.000 1.027 112 V CB -0.819 30.859 31.823 -0.242 0.000 0.646 112 V HN 0.634 nan 8.190 nan 0.000 0.447 113 Y N -0.823 119.402 120.300 -0.125 0.000 2.224 113 Y HA -0.257 4.291 4.550 -0.003 0.000 0.289 113 Y C 2.403 178.206 175.900 -0.163 0.000 1.146 113 Y CA 1.208 59.249 58.100 -0.099 0.000 1.182 113 Y CB -0.164 38.267 38.460 -0.049 0.000 0.983 113 Y HN 0.240 nan 8.280 nan 0.000 0.524 114 L N 0.143 121.311 121.223 -0.092 0.000 2.005 114 L HA -0.211 4.127 4.340 -0.003 0.000 0.207 114 L C 2.072 178.826 176.870 -0.193 0.000 1.072 114 L CA 1.541 56.263 54.840 -0.195 0.000 0.744 114 L CB -0.505 41.309 42.059 -0.407 0.000 0.895 114 L HN 0.165 nan 8.230 nan 0.000 0.433 115 L N -0.523 120.528 121.223 -0.287 0.000 2.083 115 L HA -0.199 4.139 4.340 -0.003 0.000 0.209 115 L C 2.582 179.386 176.870 -0.109 0.000 1.083 115 L CA 1.346 56.026 54.840 -0.266 0.000 0.752 115 L CB -0.610 41.053 42.059 -0.661 0.000 0.899 115 L HN 0.362 nan 8.230 nan 0.000 0.433 116 E N 0.577 120.692 120.200 -0.142 0.000 2.077 116 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 116 E C 2.142 178.749 176.600 0.012 0.000 0.989 116 E CA 1.469 57.888 56.400 0.031 0.000 0.800 116 E CB -0.086 29.700 29.700 0.143 0.000 0.746 116 E HN 0.363 nan 8.360 nan 0.000 0.452 117 A N 0.567 123.393 122.820 0.009 0.000 1.877 117 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 117 A C 2.355 179.929 177.584 -0.017 0.000 1.186 117 A CA 1.589 53.624 52.037 -0.004 0.000 0.620 117 A CB -0.752 18.195 19.000 -0.090 0.000 0.822 117 A HN 0.361 nan 8.150 nan 0.000 0.443 118 I N -1.066 119.487 120.570 -0.029 0.000 2.226 118 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 118 I C 2.709 178.892 176.117 0.110 0.000 1.100 118 I CA 1.717 63.016 61.300 -0.002 0.000 1.374 118 I CB -0.335 37.633 38.000 -0.052 0.000 1.057 118 I HN 0.389 nan 8.210 nan 0.000 0.413 119 R N 0.174 120.772 120.500 0.163 0.000 2.083 119 R HA -0.203 4.135 4.340 -0.003 0.000 0.237 119 R C 2.433 178.634 176.300 -0.164 0.000 1.137 119 R CA 1.663 57.773 56.100 0.015 0.000 0.951 119 R CB -0.184 29.888 30.300 -0.380 0.000 0.851 119 R HN 0.426 nan 8.270 nan 0.000 0.434 120 H N -0.880 118.191 119.070 0.002 0.000 2.415 120 H HA 0.014 4.568 4.556 -0.003 0.000 0.297 120 H C 2.211 177.528 175.328 -0.017 0.000 1.048 120 H CA 1.335 57.366 56.048 -0.028 0.000 1.365 120 H CB -0.026 29.706 29.762 -0.050 0.000 1.421 120 H HN 0.069 nan 8.280 nan 0.000 0.533 121 V N 0.312 120.278 119.914 0.086 0.000 2.358 121 V HA -0.030 4.088 4.120 -0.003 0.000 0.246 121 V C 1.401 177.509 176.094 0.022 0.000 1.047 121 V CA 1.134 63.452 62.300 0.029 0.000 1.035 121 V CB -0.988 30.823 31.823 -0.020 0.000 0.658 121 V HN 0.757 nan 8.190 nan 0.000 0.452 122 G N -1.170 107.650 108.800 0.034 0.000 2.860 122 G HA2 0.269 4.227 3.960 -0.003 0.000 0.553 122 G HA3 0.269 4.227 3.960 -0.003 0.000 0.553 122 G C 0.778 175.679 174.900 0.001 0.000 1.439 122 G CA -0.254 44.867 45.100 0.036 0.000 0.879 122 G HN 1.612 nan 8.290 nan 0.000 0.545 123 G N -2.596 106.200 108.800 -0.008 0.000 2.234 123 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.260 123 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.260 123 G C 0.732 175.608 174.900 -0.041 0.000 0.987 123 G CA 0.978 46.057 45.100 -0.035 0.000 0.625 123 G HN 2.027 nan 8.290 nan 0.000 0.532 124 V N 2.114 122.007 119.914 -0.034 0.000 2.470 124 V HA 0.269 4.387 4.120 -0.003 0.000 0.276 124 V C 1.478 177.538 176.094 -0.057 0.000 1.040 124 V CA 0.518 62.793 62.300 -0.041 0.000 1.008 124 V CB 1.445 33.226 31.823 -0.071 0.000 0.990 124 V HN 0.284 nan 8.190 nan 0.000 0.477 125 K N 3.361 123.732 120.400 -0.049 0.000 2.202 125 K HA 0.329 4.647 4.320 -0.003 0.000 0.201 125 K C 0.572 177.167 176.600 -0.009 0.000 1.051 125 K CA 0.877 57.107 56.287 -0.095 0.000 0.977 125 K CB 0.638 32.922 32.500 -0.360 0.000 0.792 125 K HN 0.704 nan 8.250 nan 0.000 0.469 126 A N 1.262 124.096 122.820 0.024 0.000 2.398 126 A HA 0.565 4.883 4.320 -0.003 0.000 0.301 126 A C -1.032 176.497 177.584 -0.091 0.000 1.041 126 A CA -0.591 51.448 52.037 0.002 0.000 0.711 126 A CB 1.779 20.823 19.000 0.072 0.000 1.240 126 A HN -0.089 nan 8.150 nan 0.000 0.420 127 V N 2.550 122.389 119.914 -0.125 0.000 2.483 127 V HA 0.491 4.609 4.120 -0.003 0.000 0.297 127 V C -0.638 175.369 176.094 -0.144 0.000 1.027 127 V CA -0.544 61.660 62.300 -0.159 0.000 0.855 127 V CB 1.675 33.392 31.823 -0.177 0.000 0.995 127 V HN 0.667 nan 8.190 nan 0.000 0.424 128 V N 4.266 124.052 119.914 -0.212 0.000 2.326 128 V HA 0.404 4.521 4.120 -0.003 0.000 0.281 128 V C -0.160 175.914 176.094 -0.033 0.000 1.015 128 V CA -0.608 61.608 62.300 -0.141 0.000 0.823 128 V CB 1.597 33.286 31.823 -0.223 0.000 1.009 128 V HN 0.889 nan 8.190 nan 0.000 0.436 129 N N 4.904 123.607 118.700 0.005 0.000 2.439 129 N HA 0.387 5.125 4.740 -0.003 0.000 0.249 129 N C -0.779 174.723 175.510 -0.013 0.000 1.003 129 N CA -0.401 52.688 53.050 0.065 0.000 0.942 129 N CB 0.973 39.517 38.487 0.094 0.000 1.115 129 N HN 0.469 nan 8.380 nan 0.000 0.505 130 I N 3.031 123.565 120.570 -0.061 0.000 2.379 130 I HA 0.106 4.274 4.170 -0.003 0.000 0.290 130 I C 1.645 177.728 176.117 -0.056 0.000 1.063 130 I CA 0.110 61.338 61.300 -0.120 0.000 1.351 130 I CB 0.615 38.542 38.000 -0.122 0.000 1.410 130 I HN 0.725 nan 8.210 nan 0.000 0.505 131 T N 1.361 115.896 114.554 -0.031 0.000 3.074 131 T HA 0.550 4.898 4.350 -0.003 0.000 0.182 131 T C 0.481 175.173 174.700 -0.014 0.000 0.747 131 T CA 0.019 62.094 62.100 -0.041 0.000 1.884 131 T CB 0.483 69.310 68.868 -0.068 0.000 2.388 131 T HN 0.500 nan 8.240 nan 0.000 0.421 132 S N 0.191 115.881 115.700 -0.017 0.000 2.597 132 S HA 0.276 4.744 4.470 -0.003 0.000 0.274 132 S C -0.748 173.884 174.600 0.054 0.000 1.132 132 S CA 0.133 58.362 58.200 0.049 0.000 0.835 132 S CB 1.295 64.502 63.200 0.012 0.000 1.092 132 S HN 0.722 nan 8.310 nan 0.000 0.457 133 D N 1.624 122.107 120.400 0.139 0.000 2.312 133 D HA -0.036 4.602 4.640 -0.003 0.000 0.211 133 D C 0.772 177.168 176.300 0.161 0.000 0.964 133 D CA 0.670 54.788 54.000 0.196 0.000 0.877 133 D CB -0.061 40.866 40.800 0.211 0.000 0.924 133 D HN 0.535 nan 8.370 nan 0.000 0.515 134 K N 0.384 120.830 120.400 0.077 0.000 2.476 134 K HA 0.087 4.405 4.320 -0.003 0.000 0.196 134 K C 1.704 178.236 176.600 -0.112 0.000 1.025 134 K CA 0.170 56.468 56.287 0.018 0.000 1.138 134 K CB 0.026 32.573 32.500 0.078 0.000 0.860 134 K HN 0.351 nan 8.250 nan 0.000 0.515 135 C N -0.747 118.437 119.300 -0.194 0.000 2.481 135 C HA 0.072 4.530 4.460 -0.003 0.000 0.275 135 C C 1.021 175.817 174.990 -0.324 0.000 1.419 135 C CA -0.791 58.048 59.018 -0.298 0.000 1.773 135 C CB -1.369 26.151 27.740 -0.365 0.000 1.862 135 C HN 0.163 nan 8.230 nan 0.000 0.530 136 Y N 2.114 122.284 120.300 -0.217 0.000 2.359 136 Y HA 0.350 4.898 4.550 -0.004 0.000 0.330 136 Y C 0.669 176.381 175.900 -0.313 0.000 1.143 136 Y CA 0.012 57.922 58.100 -0.318 0.000 1.318 136 Y CB 0.144 38.207 38.460 -0.662 0.000 1.234 136 Y HN 0.136 nan 8.280 nan 0.000 0.522 137 D N 2.960 123.332 120.400 -0.046 0.000 2.472 137 D HA -0.132 4.506 4.640 -0.003 0.000 0.248 137 D C -0.261 175.967 176.300 -0.120 0.000 1.174 137 D CA 0.160 54.129 54.000 -0.051 0.000 0.883 137 D CB 0.321 41.114 40.800 -0.011 0.000 1.149 137 D HN 0.382 nan 8.370 nan 0.000 0.488 138 N N 3.782 122.428 118.700 -0.091 0.000 2.405 138 N HA -0.007 4.731 4.740 -0.003 0.000 0.260 138 N C 0.337 175.778 175.510 -0.115 0.000 1.152 138 N CA -0.223 52.776 53.050 -0.086 0.000 0.948 138 N CB 0.688 39.165 38.487 -0.017 0.000 1.111 138 N HN 0.330 nan 8.380 nan 0.000 0.485 139 K N 2.267 122.515 120.400 -0.254 0.000 2.400 139 K HA 0.020 4.338 4.320 -0.003 0.000 0.194 139 K C -0.292 176.089 176.600 -0.365 0.000 1.033 139 K CA 0.164 56.129 56.287 -0.537 0.000 1.021 139 K CB 0.069 31.666 32.500 -1.505 0.000 0.808 139 K HN 0.646 nan 8.250 nan 0.000 0.505 140 E N 0.640 120.749 120.200 -0.151 0.000 2.271 140 E HA -0.191 4.157 4.350 -0.003 0.000 0.223 140 E C -0.601 175.834 176.600 -0.274 0.000 1.223 140 E CA 0.531 56.966 56.400 0.059 0.000 0.704 140 E CB -1.439 28.308 29.700 0.078 0.000 1.194 140 E HN 0.336 nan 8.360 nan 0.000 0.375 141 W N -0.442 120.739 121.300 -0.199 0.000 3.164 141 W HA 0.591 5.246 4.660 -0.008 0.000 0.325 141 W C 0.909 177.208 176.519 -0.366 0.000 1.228 141 W CA -0.979 56.105 57.345 -0.435 0.000 1.024 141 W CB -0.690 28.609 29.460 -0.268 0.000 1.534 141 W HN -0.011 nan 8.180 nan 0.000 0.614 142 I N -1.862 118.489 120.570 -0.365 0.000 3.251 142 I HA 0.196 4.364 4.170 -0.003 0.000 0.277 142 I C 0.113 175.880 176.117 -0.583 0.000 1.268 142 I CA 0.160 61.149 61.300 -0.518 0.000 1.449 142 I CB -0.225 37.344 38.000 -0.718 0.000 1.083 142 I HN 0.037 nan 8.210 nan 0.000 0.464 143 W N 3.099 124.047 121.300 -0.587 0.000 2.313 143 W HA 0.543 5.202 4.660 -0.001 0.000 0.328 143 W C 0.747 176.975 176.519 -0.485 0.000 1.197 143 W CA -0.786 56.155 57.345 -0.673 0.000 1.235 143 W CB 0.812 29.625 29.460 -1.079 0.000 1.158 143 W HN -0.039 nan 8.180 nan 0.000 0.578 144 G N 1.786 110.537 108.800 -0.081 0.000 2.403 144 G HA2 0.271 4.228 3.960 -0.003 0.000 0.259 144 G HA3 0.271 4.228 3.960 -0.003 0.000 0.259 144 G C -1.228 173.578 174.900 -0.157 0.000 1.244 144 G CA -0.410 44.660 45.100 -0.051 0.000 0.849 144 G HN 0.333 nan 8.290 nan 0.000 0.532 145 Y N 0.864 121.134 120.300 -0.050 0.000 2.411 145 Y HA 0.245 4.793 4.550 -0.004 0.000 0.333 145 Y C 1.509 177.241 175.900 -0.279 0.000 1.186 145 Y CA 0.203 58.143 58.100 -0.267 0.000 1.381 145 Y CB 0.824 38.736 38.460 -0.914 0.000 1.273 145 Y HN 0.348 nan 8.280 nan 0.000 0.546 146 R N 1.679 122.145 120.500 -0.056 0.000 2.598 146 R HA 0.188 4.526 4.340 -0.003 0.000 0.279 146 R C 0.484 176.843 176.300 0.097 0.000 0.984 146 R CA -0.825 55.272 56.100 -0.005 0.000 0.999 146 R CB 1.049 31.336 30.300 -0.022 0.000 1.114 146 R HN 0.673 nan 8.270 nan 0.000 0.493 147 E N 1.167 121.428 120.200 0.103 0.000 2.267 147 E HA -0.197 4.151 4.350 -0.003 0.000 0.197 147 E C 1.068 177.746 176.600 0.131 0.000 0.998 147 E CA 1.194 57.687 56.400 0.154 0.000 0.830 147 E CB -0.061 29.610 29.700 -0.048 0.000 0.751 147 E HN 0.518 nan 8.360 nan 0.000 0.491 148 N N 0.654 119.403 118.700 0.081 0.000 2.383 148 N HA -0.059 4.679 4.740 -0.003 0.000 0.192 148 N C -0.176 175.402 175.510 0.114 0.000 1.141 148 N CA 0.182 53.267 53.050 0.059 0.000 0.851 148 N CB 0.128 38.620 38.487 0.009 0.000 0.976 148 N HN 0.132 nan 8.380 nan 0.000 0.465 149 E N 0.232 120.562 120.200 0.217 0.000 2.314 149 E HA 0.500 4.848 4.350 -0.003 0.000 0.262 149 E C -0.248 176.507 176.600 0.258 0.000 1.093 149 E CA -0.905 55.646 56.400 0.252 0.000 0.908 149 E CB 1.050 30.948 29.700 0.329 0.000 1.091 149 E HN 0.274 nan 8.360 nan 0.000 0.425 150 A N 2.564 125.497 122.820 0.188 0.000 2.531 150 A HA 0.066 4.384 4.320 -0.003 0.000 0.236 150 A C 0.103 177.738 177.584 0.086 0.000 1.062 150 A CA 0.149 52.252 52.037 0.110 0.000 0.760 150 A CB 0.076 19.119 19.000 0.072 0.000 0.995 150 A HN 0.430 nan 8.150 nan 0.000 0.501 151 M N 1.501 121.101 119.600 -0.001 0.000 2.288 151 M HA 0.569 5.047 4.480 -0.003 0.000 0.334 151 M C 0.903 177.173 176.300 -0.051 0.000 1.150 151 M CA 0.697 55.952 55.300 -0.077 0.000 1.118 151 M CB 0.856 33.396 32.600 -0.101 0.000 1.501 151 M HN 1.039 nan 8.290 nan 0.000 0.462 152 G N -0.010 108.746 108.800 -0.074 0.000 2.586 152 G HA2 0.570 4.528 3.960 -0.003 0.000 0.105 152 G HA3 0.570 4.528 3.960 -0.003 0.000 0.105 152 G C -0.818 174.049 174.900 -0.055 0.000 1.129 152 G CA 0.203 45.277 45.100 -0.044 0.000 1.127 152 G HN 1.139 nan 8.290 nan 0.000 0.532 153 G N -1.968 106.822 108.800 -0.018 0.000 2.634 153 G HA2 0.383 4.341 3.960 -0.003 0.000 0.568 153 G HA3 0.383 4.341 3.960 -0.003 0.000 0.568 153 G C -0.246 174.694 174.900 0.066 0.000 1.495 153 G CA 0.499 45.599 45.100 -0.001 0.000 0.903 153 G HN 1.435 nan 8.290 nan 0.000 0.646 154 Y N 1.859 122.153 120.300 -0.010 0.000 2.138 154 Y HA 0.091 4.639 4.550 -0.004 0.000 0.286 154 Y C 1.748 177.659 175.900 0.019 0.000 1.115 154 Y CA 2.112 60.228 58.100 0.028 0.000 1.105 154 Y CB 0.154 38.652 38.460 0.064 0.000 1.004 154 Y HN 0.717 nan 8.280 nan 0.000 0.494 155 D N -0.007 120.474 120.400 0.134 0.000 2.358 155 D HA 0.032 4.670 4.640 -0.003 0.000 0.244 155 D C -2.063 174.100 176.300 -0.229 0.000 1.163 155 D CA -1.478 52.423 54.000 -0.165 0.000 0.945 155 D CB 1.164 41.839 40.800 -0.209 0.000 1.152 155 D HN 0.073 nan 8.370 nan 0.000 0.451 156 P HA -0.187 nan 4.420 nan 0.000 0.216 156 P C 1.361 178.400 177.300 -0.435 0.000 1.150 156 P CA 1.272 64.157 63.100 -0.357 0.000 0.843 156 P CB -0.212 31.302 31.700 -0.311 0.000 0.787 157 Y N 0.472 120.555 120.300 -0.362 0.000 2.089 157 Y HA -0.203 4.346 4.550 -0.003 0.000 0.282 157 Y C 2.303 178.082 175.900 -0.201 0.000 1.139 157 Y CA 2.041 59.981 58.100 -0.266 0.000 1.123 157 Y CB -1.032 37.324 38.460 -0.174 0.000 0.980 157 Y HN -0.159 nan 8.280 nan 0.000 0.493 158 S N 0.928 116.391 115.700 -0.394 0.000 2.359 158 S HA -0.256 4.211 4.470 -0.003 0.000 0.224 158 S C 1.974 176.376 174.600 -0.331 0.000 1.035 158 S CA 1.447 59.406 58.200 -0.403 0.000 1.018 158 S CB -0.704 62.454 63.200 -0.071 0.000 0.876 158 S HN 0.645 nan 8.310 nan 0.000 0.448 159 N N 1.184 119.750 118.700 -0.224 0.000 2.166 159 N HA -0.129 4.609 4.740 -0.003 0.000 0.186 159 N C 1.866 177.293 175.510 -0.138 0.000 1.019 159 N CA 1.613 54.589 53.050 -0.124 0.000 0.856 159 N CB -0.167 38.317 38.487 -0.004 0.000 0.993 159 N HN 0.524 nan 8.380 nan 0.000 0.426 160 S N 0.250 115.745 115.700 -0.341 0.000 2.399 160 S HA -0.016 4.452 4.470 -0.003 0.000 0.231 160 S C 1.758 176.227 174.600 -0.217 0.000 1.022 160 S CA 0.594 58.611 58.200 -0.305 0.000 0.983 160 S CB -0.041 62.834 63.200 -0.540 0.000 0.803 160 S HN 0.156 nan 8.310 nan 0.000 0.480 161 K N 1.279 121.477 120.400 -0.335 0.000 2.155 161 K HA 0.133 4.451 4.320 -0.003 0.000 0.203 161 K C 2.361 178.842 176.600 -0.200 0.000 1.052 161 K CA 1.115 57.229 56.287 -0.288 0.000 0.948 161 K CB -1.195 31.048 32.500 -0.429 0.000 0.728 161 K HN 0.533 nan 8.250 nan 0.000 0.448 162 G N 0.808 109.494 108.800 -0.189 0.000 2.402 162 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.216 162 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.216 162 G C 1.816 176.665 174.900 -0.085 0.000 1.162 162 G CA 0.863 45.875 45.100 -0.146 0.000 0.777 162 G HN 0.269 nan 8.290 nan 0.000 0.539 163 C N 0.860 120.133 119.300 -0.044 0.000 2.446 163 C HA 0.194 4.652 4.460 -0.003 0.000 0.277 163 C C 3.528 178.512 174.990 -0.010 0.000 1.275 163 C CA 0.765 59.783 59.018 0.000 0.000 1.727 163 C CB -0.875 26.907 27.740 0.070 0.000 2.010 163 C HN 0.567 nan 8.230 nan 0.000 0.486 164 A N 0.328 123.130 122.820 -0.030 0.000 1.940 164 A HA -0.178 4.140 4.320 -0.003 0.000 0.219 164 A C 2.124 179.699 177.584 -0.016 0.000 1.176 164 A CA 1.594 53.620 52.037 -0.018 0.000 0.631 164 A CB -0.413 18.572 19.000 -0.024 0.000 0.814 164 A HN 0.609 nan 8.150 nan 0.000 0.446 165 E N -0.393 119.778 120.200 -0.047 0.000 2.047 165 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 165 E C 1.990 178.580 176.600 -0.017 0.000 0.987 165 E CA 0.986 57.356 56.400 -0.049 0.000 0.799 165 E CB -0.416 29.218 29.700 -0.110 0.000 0.752 165 E HN 0.487 nan 8.360 nan 0.000 0.449 166 L N 0.465 121.678 121.223 -0.018 0.000 2.012 166 L HA -0.180 4.157 4.340 -0.003 0.000 0.210 166 L C 2.555 179.449 176.870 0.041 0.000 1.073 166 L CA 1.100 55.941 54.840 0.003 0.000 0.748 166 L CB -0.873 41.184 42.059 -0.002 0.000 0.891 166 L HN -0.035 nan 8.230 nan 0.000 0.431 167 V N -0.883 119.064 119.914 0.054 0.000 2.287 167 V HA -0.363 3.755 4.120 -0.003 0.000 0.248 167 V C 2.439 178.635 176.094 0.170 0.000 1.053 167 V CA 2.374 64.744 62.300 0.116 0.000 1.027 167 V CB -0.926 30.936 31.823 0.065 0.000 0.646 167 V HN 0.535 nan 8.190 nan 0.000 0.447 168 T N -0.935 113.680 114.554 0.100 0.000 2.746 168 T HA -0.213 4.135 4.350 -0.003 0.000 0.267 168 T C 2.120 176.912 174.700 0.154 0.000 1.039 168 T CA 1.814 63.988 62.100 0.124 0.000 1.142 168 T CB -0.342 68.569 68.868 0.071 0.000 0.866 168 T HN 0.511 nan 8.240 nan 0.000 0.444 169 S N 0.701 116.457 115.700 0.093 0.000 2.356 169 S HA -0.148 4.320 4.470 -0.003 0.000 0.223 169 S C 2.368 177.004 174.600 0.060 0.000 1.032 169 S CA 1.860 60.099 58.200 0.064 0.000 1.005 169 S CB -0.599 62.615 63.200 0.023 0.000 0.867 169 S HN 0.452 nan 8.310 nan 0.000 0.449 170 S N -0.934 114.805 115.700 0.064 0.000 2.368 170 S HA -0.061 4.407 4.470 -0.003 0.000 0.224 170 S C 1.713 176.284 174.600 -0.049 0.000 1.029 170 S CA 1.152 59.346 58.200 -0.011 0.000 0.988 170 S CB -0.659 62.537 63.200 -0.007 0.000 0.838 170 S HN 0.692 nan 8.310 nan 0.000 0.462 171 Y N 1.844 122.161 120.300 0.028 0.000 2.181 171 Y HA -0.029 4.519 4.550 -0.004 0.000 0.288 171 Y C 2.674 178.622 175.900 0.081 0.000 1.146 171 Y CA 1.924 60.101 58.100 0.127 0.000 1.164 171 Y CB -0.331 38.297 38.460 0.281 0.000 0.982 171 Y HN 0.242 nan 8.280 nan 0.000 0.515 172 R N 0.404 121.086 120.500 0.303 0.000 2.073 172 R HA -0.187 4.151 4.340 -0.003 0.000 0.234 172 R C 1.841 178.170 176.300 0.048 0.000 1.134 172 R CA 2.113 58.376 56.100 0.271 0.000 0.952 172 R CB -0.468 29.960 30.300 0.213 0.000 0.850 172 R HN 0.449 nan 8.270 nan 0.000 0.433 173 N N -0.582 118.094 118.700 -0.039 0.000 2.166 173 N HA -0.110 4.628 4.740 -0.003 0.000 0.186 173 N C 1.550 176.904 175.510 -0.260 0.000 1.019 173 N CA 1.557 54.538 53.050 -0.114 0.000 0.856 173 N CB 0.057 38.479 38.487 -0.109 0.000 0.993 173 N HN 0.172 nan 8.380 nan 0.000 0.426 174 S N -0.384 115.021 115.700 -0.493 0.000 2.421 174 S HA 0.095 4.563 4.470 -0.003 0.000 0.224 174 S C 1.118 175.098 174.600 -1.033 0.000 1.035 174 S CA 0.720 58.379 58.200 -0.902 0.000 0.953 174 S CB 0.042 62.350 63.200 -1.487 0.000 0.810 174 S HN 0.305 nan 8.310 nan 0.000 0.497 175 F N -1.122 118.546 119.950 -0.471 0.000 2.752 175 F HA 0.435 4.961 4.527 -0.002 0.000 0.310 175 F C 0.239 175.462 175.800 -0.961 0.000 1.097 175 F CA -0.338 57.218 58.000 -0.739 0.000 1.238 175 F CB 0.536 38.924 39.000 -1.020 0.000 1.061 175 F HN 0.032 nan 8.300 nan 0.000 0.591 176 F N 0.210 120.027 119.950 -0.223 0.000 2.818 176 F HA 0.237 4.761 4.527 -0.004 0.000 0.369 176 F C 0.376 176.019 175.800 -0.261 0.000 1.327 176 F CA -0.837 56.791 58.000 -0.621 0.000 1.211 176 F CB -0.039 38.823 39.000 -0.231 0.000 1.036 176 F HN -0.180 nan 8.300 nan 0.000 0.510 177 N N 2.687 121.385 118.700 -0.003 0.000 2.447 177 N HA 0.028 4.766 4.740 -0.003 0.000 0.263 177 N C -1.734 173.976 175.510 0.333 0.000 1.226 177 N CA -1.020 52.115 53.050 0.142 0.000 0.906 177 N CB 1.422 39.940 38.487 0.052 0.000 1.060 177 N HN 0.018 nan 8.380 nan 0.000 0.468 178 P HA -0.125 nan 4.420 nan 0.000 0.220 178 P C 0.664 178.077 177.300 0.188 0.000 1.144 178 P CA 1.170 64.402 63.100 0.220 0.000 0.800 178 P CB 0.197 31.958 31.700 0.102 0.000 0.772 179 A N 0.244 123.154 122.820 0.150 0.000 2.015 179 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 179 A C 1.471 179.128 177.584 0.122 0.000 1.163 179 A CA 1.573 53.673 52.037 0.104 0.000 0.646 179 A CB -1.298 17.741 19.000 0.065 0.000 0.806 179 A HN 0.483 nan 8.150 nan 0.000 0.448 180 N N -2.680 116.134 118.700 0.190 0.000 2.416 180 N HA 0.137 4.875 4.740 -0.003 0.000 0.267 180 N C 0.737 176.262 175.510 0.024 0.000 1.294 180 N CA -0.328 52.807 53.050 0.140 0.000 0.891 180 N CB -0.030 38.550 38.487 0.154 0.000 1.238 180 N HN 0.306 nan 8.380 nan 0.000 0.508 181 Y N 1.735 121.959 120.300 -0.126 0.000 2.256 181 Y HA -0.046 4.502 4.550 -0.003 0.000 0.288 181 Y C 2.201 177.847 175.900 -0.422 0.000 1.155 181 Y CA 1.922 59.728 58.100 -0.491 0.000 1.203 181 Y CB -0.441 37.934 38.460 -0.141 0.000 0.980 181 Y HN 0.230 nan 8.280 nan 0.000 0.530 182 G N -0.563 108.114 108.800 -0.205 0.000 2.498 182 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.219 182 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.219 182 G C 1.286 176.029 174.900 -0.261 0.000 1.119 182 G CA 0.888 45.860 45.100 -0.215 0.000 0.766 182 G HN 0.527 nan 8.290 nan 0.000 0.552 183 Q N -0.769 118.872 119.800 -0.265 0.000 2.123 183 Q HA 0.040 4.378 4.340 -0.003 0.000 0.193 183 Q C 2.431 178.329 176.000 -0.170 0.000 0.981 183 Q CA 0.771 56.485 55.803 -0.149 0.000 0.833 183 Q CB -0.262 28.467 28.738 -0.014 0.000 0.914 183 Q HN 0.761 nan 8.270 nan 0.000 0.484 184 H N -1.003 118.027 119.070 -0.067 0.000 2.428 184 H HA 0.112 4.666 4.556 -0.004 0.000 0.296 184 H C 1.145 176.391 175.328 -0.137 0.000 1.062 184 H CA 1.192 57.226 56.048 -0.023 0.000 1.350 184 H CB -0.096 29.749 29.762 0.137 0.000 1.403 184 H HN 0.500 nan 8.280 nan 0.000 0.533 185 G N 1.066 109.385 108.800 -0.803 0.000 2.168 185 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.257 185 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.257 185 G C -0.093 174.647 174.900 -0.267 0.000 0.997 185 G CA 0.740 45.289 45.100 -0.918 0.000 0.708 185 G HN 0.628 nan 8.290 nan 0.000 0.520 186 T N 0.641 115.380 114.554 0.307 0.000 2.758 186 T HA 0.683 5.031 4.350 -0.003 0.000 0.285 186 T C 0.273 175.186 174.700 0.355 0.000 0.981 186 T CA 0.416 62.674 62.100 0.263 0.000 0.965 186 T CB 1.816 70.676 68.868 -0.012 0.000 0.927 186 T HN 1.262 nan 8.240 nan 0.000 0.448 187 A N 3.694 126.649 122.820 0.225 0.000 2.253 187 A HA 0.664 4.982 4.320 -0.003 0.000 0.316 187 A C -0.199 177.414 177.584 0.049 0.000 1.327 187 A CA -0.593 51.548 52.037 0.173 0.000 0.917 187 A CB 0.288 19.363 19.000 0.125 0.000 1.162 187 A HN 0.690 nan 8.150 nan 0.000 0.535 188 V N 2.081 122.023 119.914 0.046 0.000 2.398 188 V HA 0.764 4.882 4.120 -0.003 0.000 0.286 188 V C 0.486 176.637 176.094 0.096 0.000 1.026 188 V CA 0.028 62.331 62.300 0.005 0.000 0.868 188 V CB 1.059 32.860 31.823 -0.037 0.000 0.982 188 V HN 1.169 nan 8.190 nan 0.000 0.443 189 A N 3.465 126.342 122.820 0.095 0.000 2.527 189 A HA 0.994 5.312 4.320 -0.003 0.000 0.293 189 A C -0.182 177.486 177.584 0.141 0.000 1.117 189 A CA -0.459 51.689 52.037 0.185 0.000 0.723 189 A CB 2.199 21.374 19.000 0.290 0.000 1.313 189 A HN 0.874 nan 8.150 nan 0.000 0.411 190 T N -1.456 113.210 114.554 0.188 0.000 2.887 190 T HA 0.731 5.079 4.350 -0.003 0.000 0.288 190 T C -0.417 174.397 174.700 0.188 0.000 1.021 190 T CA -0.275 61.895 62.100 0.117 0.000 1.000 190 T CB 1.022 69.925 68.868 0.059 0.000 1.034 190 T HN 1.869 nan 8.240 nan 0.000 0.467 191 V N 0.098 120.068 119.914 0.093 0.000 2.588 191 V HA 0.795 4.913 4.120 -0.003 0.000 0.304 191 V C -0.781 175.406 176.094 0.156 0.000 1.042 191 V CA -1.308 61.102 62.300 0.183 0.000 0.877 191 V CB 1.449 33.256 31.823 -0.026 0.000 0.996 191 V HN 0.987 nan 8.190 nan 0.000 0.425 192 R N 3.235 123.888 120.500 0.255 0.000 2.360 192 R HA 0.919 5.257 4.340 -0.003 0.000 0.318 192 R C -0.421 176.062 176.300 0.306 0.000 0.950 192 R CA -0.143 56.084 56.100 0.212 0.000 0.837 192 R CB 2.035 32.429 30.300 0.157 0.000 1.165 192 R HN 1.202 nan 8.270 nan 0.000 0.458 193 A N 1.466 124.458 122.820 0.287 0.000 2.612 193 A HA 0.885 5.203 4.320 -0.003 0.000 0.293 193 A C -1.022 176.695 177.584 0.221 0.000 1.075 193 A CA -0.515 51.691 52.037 0.282 0.000 0.680 193 A CB 2.096 21.295 19.000 0.332 0.000 1.279 193 A HN 0.756 nan 8.150 nan 0.000 0.411 194 G N -0.527 108.384 108.800 0.186 0.000 2.749 194 G HA2 0.532 4.490 3.960 -0.003 0.000 0.300 194 G HA3 0.532 4.490 3.960 -0.003 0.000 0.300 194 G C -0.686 174.280 174.900 0.110 0.000 1.352 194 G CA -0.004 45.184 45.100 0.146 0.000 0.789 194 G HN 1.347 nan 8.290 nan 0.000 0.509 195 N N -1.264 117.474 118.700 0.064 0.000 2.725 195 N HA -0.160 4.578 4.740 -0.003 0.000 0.251 195 N C 0.038 175.716 175.510 0.281 0.000 1.031 195 N CA 0.883 53.959 53.050 0.044 0.000 0.720 195 N CB -1.303 37.000 38.487 -0.306 0.000 0.930 195 N HN 0.442 nan 8.380 nan 0.000 0.543 196 V N 1.495 121.562 119.914 0.255 0.000 2.498 196 V HA 0.466 4.584 4.120 -0.003 0.000 0.279 196 V C 1.078 177.333 176.094 0.267 0.000 1.048 196 V CA -0.476 61.971 62.300 0.245 0.000 0.967 196 V CB 1.170 33.120 31.823 0.211 0.000 0.988 196 V HN 0.299 nan 8.190 nan 0.000 0.473 197 I N 1.823 122.490 120.570 0.161 0.000 2.934 197 I HA 1.104 5.272 4.170 -0.003 0.000 0.306 197 I C 0.057 176.097 176.117 -0.129 0.000 1.110 197 I CA -0.674 60.620 61.300 -0.009 0.000 1.019 197 I CB 2.541 40.477 38.000 -0.108 0.000 1.227 197 I HN 0.757 nan 8.210 nan 0.000 0.434 198 G N 1.387 110.078 108.800 -0.181 0.000 2.316 198 G HA2 0.470 4.428 3.960 -0.003 0.000 0.296 198 G HA3 0.470 4.428 3.960 -0.003 0.000 0.296 198 G C -0.876 173.852 174.900 -0.286 0.000 1.399 198 G CA -0.329 44.560 45.100 -0.351 0.000 0.833 198 G HN 1.023 nan 8.290 nan 0.000 0.565 199 G N -1.444 107.126 108.800 -0.383 0.000 2.491 199 G HA2 0.563 4.521 3.960 -0.003 0.000 0.242 199 G HA3 0.563 4.521 3.960 -0.003 0.000 0.242 199 G C 1.296 175.467 174.900 -1.215 0.000 1.266 199 G CA 1.379 45.948 45.100 -0.886 0.000 0.844 199 G HN 2.353 nan 8.290 nan 0.000 0.571 200 G N 0.977 108.802 108.800 -1.625 0.000 2.157 200 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.239 200 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.239 200 G C 0.120 174.598 174.900 -0.704 0.000 0.982 200 G CA 0.411 44.799 45.100 -1.185 0.000 0.650 200 G HN 0.994 nan 8.290 nan 0.000 0.527 201 D N -0.186 119.614 120.400 -0.999 0.000 2.373 201 D HA 0.461 5.099 4.640 -0.003 0.000 0.227 201 D C 0.559 176.406 176.300 -0.755 0.000 1.091 201 D CA -0.744 52.637 54.000 -1.032 0.000 0.840 201 D CB 0.056 39.759 40.800 -1.828 0.000 1.060 201 D HN 0.193 nan 8.370 nan 0.000 0.502 202 W N 3.531 124.664 121.300 -0.279 0.000 2.764 202 W HA 0.440 5.098 4.660 -0.003 0.000 0.427 202 W C 0.131 176.557 176.519 -0.154 0.000 0.896 202 W CA -0.857 56.377 57.345 -0.187 0.000 2.307 202 W CB -0.107 29.273 29.460 -0.133 0.000 1.192 202 W HN 0.433 nan 8.180 nan 0.000 0.731 203 A N 1.103 123.885 122.820 -0.064 0.000 2.445 203 A HA 0.342 4.660 4.320 -0.003 0.000 0.242 203 A C 0.141 177.700 177.584 -0.041 0.000 1.075 203 A CA 0.106 52.110 52.037 -0.055 0.000 0.777 203 A CB 0.547 19.477 19.000 -0.115 0.000 1.013 203 A HN 0.258 nan 8.150 nan 0.000 0.493 204 L N 0.945 122.157 121.223 -0.018 0.000 2.453 204 L HA 0.216 4.554 4.340 -0.003 0.000 0.261 204 L C 0.059 176.909 176.870 -0.032 0.000 1.179 204 L CA -0.245 54.586 54.840 -0.014 0.000 0.813 204 L CB 0.224 42.283 42.059 -0.000 0.000 1.110 204 L HN 0.808 nan 8.230 nan 0.000 0.466 205 D N 0.847 121.229 120.400 -0.031 0.000 2.697 205 D HA -0.205 4.433 4.640 -0.003 0.000 0.235 205 D C -0.246 176.030 176.300 -0.040 0.000 1.167 205 D CA 0.912 54.893 54.000 -0.031 0.000 0.656 205 D CB -0.803 39.988 40.800 -0.014 0.000 1.025 205 D HN 0.334 nan 8.370 nan 0.000 0.419 206 R N 0.209 120.665 120.500 -0.073 0.000 2.513 206 R HA 0.426 4.764 4.340 -0.003 0.000 0.301 206 R C 1.037 177.252 176.300 -0.142 0.000 0.968 206 R CA -0.826 55.222 56.100 -0.086 0.000 0.872 206 R CB 0.882 31.102 30.300 -0.133 0.000 1.177 206 R HN -0.040 nan 8.270 nan 0.000 0.444 207 I N 4.021 124.515 120.570 -0.127 0.000 2.087 207 I HA -0.288 3.880 4.170 -0.003 0.000 0.240 207 I C 1.248 177.157 176.117 -0.346 0.000 1.054 207 I CA 1.907 63.079 61.300 -0.213 0.000 1.311 207 I CB -0.037 37.846 38.000 -0.196 0.000 1.024 207 I HN 0.577 nan 8.210 nan 0.000 0.402 208 V N 1.336 120.975 119.914 -0.458 0.000 2.295 208 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 208 V C -0.144 175.692 176.094 -0.430 0.000 1.049 208 V CA 2.425 64.436 62.300 -0.481 0.000 1.024 208 V CB -2.078 29.429 31.823 -0.528 0.000 0.648 208 V HN 0.335 nan 8.190 nan 0.000 0.447 209 P HA -0.101 nan 4.420 nan 0.000 0.217 209 P C 1.127 178.247 177.300 -0.300 0.000 1.150 209 P CA 1.356 64.232 63.100 -0.373 0.000 0.832 209 P CB -0.031 31.470 31.700 -0.332 0.000 0.787 210 D N -0.962 119.282 120.400 -0.260 0.000 2.144 210 D HA -0.078 4.560 4.640 -0.003 0.000 0.200 210 D C 1.976 178.083 176.300 -0.321 0.000 0.978 210 D CA 0.888 54.758 54.000 -0.216 0.000 0.833 210 D CB -0.532 40.171 40.800 -0.162 0.000 0.961 210 D HN 0.186 nan 8.370 nan 0.000 0.470 211 I N 0.589 120.887 120.570 -0.452 0.000 2.179 211 I HA -0.247 3.921 4.170 -0.003 0.000 0.242 211 I C 2.333 177.853 176.117 -0.995 0.000 1.088 211 I CA 0.777 61.636 61.300 -0.734 0.000 1.357 211 I CB -0.145 37.388 38.000 -0.780 0.000 1.051 211 I HN -0.024 nan 8.210 nan 0.000 0.409 212 L N 0.001 120.777 121.223 -0.745 0.000 2.141 212 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 212 L C 2.721 179.365 176.870 -0.377 0.000 1.094 212 L CA 1.161 55.593 54.840 -0.681 0.000 0.763 212 L CB -0.596 40.966 42.059 -0.829 0.000 0.908 212 L HN 0.171 nan 8.230 nan 0.000 0.437 213 R N 0.014 120.375 120.500 -0.232 0.000 2.081 213 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 213 R C 2.435 178.713 176.300 -0.036 0.000 1.131 213 R CA 1.374 57.466 56.100 -0.013 0.000 0.960 213 R CB -0.441 29.862 30.300 0.005 0.000 0.856 213 R HN 0.371 nan 8.270 nan 0.000 0.436 214 A N 0.853 123.581 122.820 -0.153 0.000 1.873 214 A HA -0.090 4.228 4.320 -0.003 0.000 0.215 214 A C 2.031 179.612 177.584 -0.006 0.000 1.186 214 A CA 0.955 52.947 52.037 -0.075 0.000 0.616 214 A CB -0.774 18.166 19.000 -0.100 0.000 0.823 214 A HN 0.244 nan 8.150 nan 0.000 0.442 215 F N 0.737 120.439 119.950 -0.412 0.000 2.126 215 F HA -0.259 4.266 4.527 -0.003 0.000 0.299 215 F C 2.626 178.117 175.800 -0.515 0.000 1.096 215 F CA 1.282 58.808 58.000 -0.790 0.000 1.255 215 F CB -0.267 37.706 39.000 -1.712 0.000 0.997 215 F HN 0.518 nan 8.300 nan 0.000 0.479 216 E N 0.764 120.955 120.200 -0.015 0.000 2.333 216 E HA -0.235 4.113 4.350 -0.003 0.000 0.198 216 E C 1.385 178.129 176.600 0.240 0.000 1.007 216 E CA 1.103 57.709 56.400 0.343 0.000 0.845 216 E CB -0.392 29.634 29.700 0.544 0.000 0.766 216 E HN 0.561 nan 8.360 nan 0.000 0.507 217 Q N -0.008 119.876 119.800 0.140 0.000 2.282 217 Q HA 0.172 4.510 4.340 -0.003 0.000 0.206 217 Q C -0.129 175.923 176.000 0.086 0.000 0.878 217 Q CA 0.171 56.040 55.803 0.109 0.000 0.944 217 Q CB 0.854 29.642 28.738 0.084 0.000 1.100 217 Q HN 0.142 nan 8.270 nan 0.000 0.509 218 S N 1.226 116.976 115.700 0.083 0.000 3.587 218 S HA -0.125 4.343 4.470 -0.003 0.000 0.337 218 S C -0.313 174.311 174.600 0.041 0.000 1.119 218 S CA 0.708 58.943 58.200 0.059 0.000 0.976 218 S CB -0.737 62.510 63.200 0.078 0.000 0.922 218 S HN 0.395 nan 8.310 nan 0.000 0.503 219 Q N -0.128 119.700 119.800 0.047 0.000 2.345 219 Q HA 0.507 4.845 4.340 -0.003 0.000 0.268 219 Q C -2.689 173.349 176.000 0.063 0.000 1.054 219 Q CA -2.304 53.525 55.803 0.042 0.000 0.835 219 Q CB 1.009 29.768 28.738 0.035 0.000 1.339 219 Q HN 0.106 nan 8.270 nan 0.000 0.447 220 P HA 0.019 nan 4.420 nan 0.000 0.268 220 P C -0.552 176.801 177.300 0.089 0.000 1.205 220 P CA -0.194 62.958 63.100 0.087 0.000 0.771 220 P CB 0.610 32.334 31.700 0.039 0.000 0.858 221 V N 5.470 125.467 119.914 0.138 0.000 2.465 221 V HA 0.295 4.413 4.120 -0.003 0.000 0.279 221 V C -0.216 175.946 176.094 0.113 0.000 1.045 221 V CA -0.567 61.770 62.300 0.062 0.000 0.938 221 V CB -0.003 31.795 31.823 -0.042 0.000 0.986 221 V HN 0.305 nan 8.190 nan 0.000 0.467 222 I N 8.101 128.709 120.570 0.063 0.000 2.301 222 I HA 0.305 4.473 4.170 -0.003 0.000 0.292 222 I C -0.225 175.946 176.117 0.090 0.000 1.046 222 I CA -0.330 61.017 61.300 0.079 0.000 1.282 222 I CB 0.892 38.915 38.000 0.039 0.000 1.409 222 I HN 0.373 nan 8.210 nan 0.000 0.484 223 I N 7.466 128.139 120.570 0.171 0.000 2.312 223 I HA 0.228 4.396 4.170 -0.003 0.000 0.291 223 I C 1.214 177.408 176.117 0.129 0.000 1.031 223 I CA -0.001 61.390 61.300 0.152 0.000 1.293 223 I CB 1.089 39.236 38.000 0.247 0.000 1.403 223 I HN 0.649 nan 8.210 nan 0.000 0.484 224 R N 3.887 124.435 120.500 0.081 0.000 2.282 224 R HA 0.079 4.417 4.340 -0.003 0.000 0.195 224 R C -0.161 176.191 176.300 0.086 0.000 0.909 224 R CA 0.259 56.404 56.100 0.075 0.000 1.039 224 R CB 0.012 30.341 30.300 0.048 0.000 1.015 224 R HN 0.687 nan 8.270 nan 0.000 0.513 225 N N 0.024 118.775 118.700 0.086 0.000 2.723 225 N HA 0.130 4.868 4.740 -0.003 0.000 0.290 225 N C -2.254 173.316 175.510 0.101 0.000 1.882 225 N CA -1.641 51.469 53.050 0.101 0.000 0.851 225 N CB 0.976 39.508 38.487 0.074 0.000 1.234 225 N HN -0.173 nan 8.380 nan 0.000 0.491 226 P HA -0.190 nan 4.420 nan 0.000 0.218 226 P C 0.033 177.242 177.300 -0.153 0.000 1.146 226 P CA 1.535 64.619 63.100 -0.027 0.000 0.813 226 P CB 0.130 31.826 31.700 -0.008 0.000 0.778 227 H N -0.866 118.221 119.070 0.028 0.000 2.551 227 H HA 0.454 5.008 4.556 -0.003 0.000 0.271 227 H C 0.912 176.247 175.328 0.012 0.000 0.984 227 H CA -0.141 55.920 56.048 0.022 0.000 1.164 227 H CB -0.448 29.332 29.762 0.031 0.000 1.437 227 H HN 0.137 nan 8.280 nan 0.000 0.550 228 A N 1.468 124.355 122.820 0.112 0.000 2.520 228 A HA 0.319 4.637 4.320 -0.003 0.000 0.245 228 A C -0.020 177.562 177.584 -0.003 0.000 1.072 228 A CA 0.045 52.114 52.037 0.054 0.000 0.761 228 A CB -0.298 18.736 19.000 0.058 0.000 1.004 228 A HN 0.354 nan 8.150 nan 0.000 0.499 229 I N 3.105 123.602 120.570 -0.123 0.000 2.433 229 I HA 0.486 4.654 4.170 -0.003 0.000 0.292 229 I C 0.006 175.727 176.117 -0.660 0.000 1.001 229 I CA -0.634 60.457 61.300 -0.349 0.000 1.119 229 I CB 1.563 39.272 38.000 -0.486 0.000 1.289 229 I HN 0.610 nan 8.210 nan 0.000 0.438 230 R N 6.037 126.128 120.500 -0.681 0.000 2.673 230 R HA 0.378 4.716 4.340 -0.003 0.000 0.281 230 R C -2.696 173.079 176.300 -0.875 0.000 0.991 230 R CA -1.933 53.612 56.100 -0.925 0.000 0.896 230 R CB 2.146 31.608 30.300 -1.397 0.000 1.201 230 R HN 0.250 nan 8.270 nan 0.000 0.457 231 P HA 0.050 nan 4.420 nan 0.000 0.237 231 P C -0.542 176.672 177.300 -0.143 0.000 1.788 231 P CA -0.260 62.724 63.100 -0.193 0.000 1.061 231 P CB -0.410 31.308 31.700 0.029 0.000 1.967 232 W N 2.805 124.125 121.300 0.033 0.000 2.193 232 W HA 0.166 4.824 4.660 -0.002 0.000 0.338 232 W C 1.038 177.615 176.519 0.095 0.000 1.310 232 W CA -0.033 57.339 57.345 0.046 0.000 1.243 232 W CB 0.427 29.894 29.460 0.012 0.000 1.165 232 W HN 0.324 nan 8.180 nan 0.000 0.566 233 Q N 1.551 121.574 119.800 0.371 0.000 2.353 233 Q HA 0.221 4.559 4.340 -0.003 0.000 0.275 233 Q C -0.873 175.274 176.000 0.244 0.000 1.029 233 Q CA -1.179 54.801 55.803 0.294 0.000 0.848 233 Q CB 1.679 30.572 28.738 0.259 0.000 1.390 233 Q HN 0.508 nan 8.270 nan 0.000 0.401 234 H N 2.061 121.230 119.070 0.166 0.000 2.897 234 H HA -0.003 4.550 4.556 -0.004 0.000 0.347 234 H C 0.934 176.195 175.328 -0.112 0.000 1.068 234 H CA 0.950 57.040 56.048 0.071 0.000 1.426 234 H CB 1.854 31.742 29.762 0.209 0.000 1.410 234 H HN 0.697 nan 8.280 nan 0.000 0.597 235 V N 6.146 125.788 119.914 -0.452 0.000 2.453 235 V HA -0.259 3.859 4.120 -0.003 0.000 0.252 235 V C 2.239 178.077 176.094 -0.427 0.000 1.068 235 V CA 1.992 64.005 62.300 -0.478 0.000 1.070 235 V CB -0.479 30.787 31.823 -0.928 0.000 0.664 235 V HN 0.733 nan 8.190 nan 0.000 0.461 236 L N -0.360 120.652 121.223 -0.351 0.000 2.376 236 L HA -0.059 4.279 4.340 -0.003 0.000 0.219 236 L C 2.651 179.147 176.870 -0.624 0.000 1.133 236 L CA 1.051 55.502 54.840 -0.650 0.000 0.816 236 L CB -0.641 40.623 42.059 -1.325 0.000 0.933 236 L HN 0.391 nan 8.230 nan 0.000 0.449 237 E N 0.820 120.831 120.200 -0.316 0.000 2.017 237 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 237 E C -0.432 176.184 176.600 0.026 0.000 0.997 237 E CA 1.411 57.833 56.400 0.035 0.000 0.804 237 E CB -1.458 28.375 29.700 0.222 0.000 0.757 237 E HN 0.426 nan 8.360 nan 0.000 0.448 238 P HA -0.098 nan 4.420 nan 0.000 0.219 238 P C 1.694 178.213 177.300 -1.301 0.000 1.150 238 P CA 0.904 63.596 63.100 -0.680 0.000 0.814 238 P CB 0.018 31.428 31.700 -0.484 0.000 0.787 239 L N 1.052 121.700 121.223 -0.959 0.000 2.079 239 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 239 L C 2.882 179.318 176.870 -0.724 0.000 1.081 239 L CA 2.346 56.651 54.840 -0.892 0.000 0.752 239 L CB -1.825 39.986 42.059 -0.414 0.000 0.896 239 L HN 0.098 nan 8.230 nan 0.000 0.433 240 S N -1.237 114.208 115.700 -0.425 0.000 2.382 240 S HA -0.116 4.352 4.470 -0.003 0.000 0.228 240 S C 2.166 176.612 174.600 -0.256 0.000 1.027 240 S CA 0.943 58.994 58.200 -0.249 0.000 0.991 240 S CB -1.229 62.156 63.200 0.308 0.000 0.823 240 S HN 0.393 nan 8.310 nan 0.000 0.469 241 G N 0.222 108.683 108.800 -0.565 0.000 2.402 241 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.216 241 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.216 241 G C 1.286 175.724 174.900 -0.769 0.000 1.162 241 G CA 0.683 45.091 45.100 -1.153 0.000 0.777 241 G HN 0.664 nan 8.290 nan 0.000 0.539 242 Y N 0.320 120.149 120.300 -0.786 0.000 2.181 242 Y HA -0.068 4.479 4.550 -0.004 0.000 0.288 242 Y C 2.818 178.680 175.900 -0.062 0.000 1.146 242 Y CA 0.214 58.119 58.100 -0.326 0.000 1.164 242 Y CB -0.213 38.118 38.460 -0.214 0.000 0.982 242 Y HN 0.084 nan 8.280 nan 0.000 0.515 243 L N -0.696 120.478 121.223 -0.081 0.000 2.056 243 L HA -0.242 4.096 4.340 -0.003 0.000 0.207 243 L C 2.464 179.419 176.870 0.142 0.000 1.078 243 L CA 0.661 55.502 54.840 0.002 0.000 0.749 243 L CB -0.550 41.193 42.059 -0.527 0.000 0.901 243 L HN 0.243 nan 8.230 nan 0.000 0.433 244 L N -0.148 121.062 121.223 -0.022 0.000 2.046 244 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 244 L C 2.323 179.112 176.870 -0.135 0.000 1.077 244 L CA 1.639 56.456 54.840 -0.039 0.000 0.747 244 L CB -0.520 41.555 42.059 0.027 0.000 0.896 244 L HN 0.136 nan 8.230 nan 0.000 0.432 245 L N -0.105 121.033 121.223 -0.141 0.000 2.046 245 L HA -0.065 4.273 4.340 -0.003 0.000 0.208 245 L C 2.514 179.280 176.870 -0.174 0.000 1.077 245 L CA 2.073 56.758 54.840 -0.259 0.000 0.747 245 L CB -1.161 40.751 42.059 -0.246 0.000 0.896 245 L HN 0.278 nan 8.230 nan 0.000 0.432 246 A N -0.997 121.829 122.820 0.009 0.000 1.908 246 A HA -0.279 4.039 4.320 -0.003 0.000 0.218 246 A C 2.172 179.714 177.584 -0.069 0.000 1.181 246 A CA 1.968 54.043 52.037 0.063 0.000 0.627 246 A CB -0.613 18.632 19.000 0.409 0.000 0.818 246 A HN 0.689 nan 8.150 nan 0.000 0.445 247 Q N -0.546 119.103 119.800 -0.251 0.000 2.050 247 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 247 Q C 2.027 177.730 176.000 -0.495 0.000 0.980 247 Q CA 1.451 56.787 55.803 -0.778 0.000 0.840 247 Q CB -0.227 28.005 28.738 -0.844 0.000 0.898 247 Q HN 0.450 nan 8.270 nan 0.000 0.424 248 K N 0.840 120.976 120.400 -0.439 0.000 2.057 248 K HA -0.092 4.226 4.320 -0.003 0.000 0.207 248 K C 2.146 178.576 176.600 -0.284 0.000 1.049 248 K CA 0.917 56.886 56.287 -0.530 0.000 0.931 248 K CB -0.388 31.443 32.500 -1.114 0.000 0.714 248 K HN 0.241 nan 8.250 nan 0.000 0.440 249 L N -0.456 120.668 121.223 -0.166 0.000 2.046 249 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 249 L C 2.534 179.439 176.870 0.058 0.000 1.077 249 L CA 1.300 56.144 54.840 0.006 0.000 0.747 249 L CB -0.489 41.581 42.059 0.019 0.000 0.896 249 L HN 0.112 nan 8.230 nan 0.000 0.432 250 Y N 0.795 121.065 120.300 -0.050 0.000 2.133 250 Y HA -0.297 4.251 4.550 -0.004 0.000 0.287 250 Y C 2.998 178.931 175.900 0.055 0.000 1.134 250 Y CA 2.300 60.425 58.100 0.042 0.000 1.133 250 Y CB -0.169 38.373 38.460 0.137 0.000 0.987 250 Y HN 0.270 nan 8.280 nan 0.000 0.502 251 T N -2.970 111.732 114.554 0.248 0.000 2.851 251 T HA -0.086 4.262 4.350 -0.003 0.000 0.262 251 T C 1.370 176.114 174.700 0.074 0.000 1.043 251 T CA 1.453 63.654 62.100 0.170 0.000 1.140 251 T CB -0.328 68.584 68.868 0.074 0.000 0.872 251 T HN 0.243 nan 8.240 nan 0.000 0.446 252 D N 1.090 121.513 120.400 0.038 0.000 2.262 252 D HA 0.365 5.002 4.640 -0.003 0.000 0.212 252 D C 1.517 177.809 176.300 -0.012 0.000 0.964 252 D CA 1.269 55.315 54.000 0.076 0.000 0.875 252 D CB 0.170 41.111 40.800 0.235 0.000 0.996 252 D HN 0.700 nan 8.370 nan 0.000 0.497 253 G N 0.609 109.374 108.800 -0.058 0.000 2.445 253 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.212 253 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.212 253 G C 0.940 175.675 174.900 -0.276 0.000 1.217 253 G CA 0.479 45.331 45.100 -0.413 0.000 1.002 253 G HN 0.338 nan 8.290 nan 0.000 0.574 254 A N -0.131 122.367 122.820 -0.538 0.000 2.084 254 A HA 0.019 4.337 4.320 -0.003 0.000 0.221 254 A C 2.044 179.585 177.584 -0.072 0.000 1.161 254 A CA 2.637 54.565 52.037 -0.181 0.000 0.653 254 A CB -0.623 18.293 19.000 -0.140 0.000 0.802 254 A HN 1.202 nan 8.150 nan 0.000 0.457 255 E N -1.368 118.756 120.200 -0.127 0.000 2.219 255 E HA -0.230 4.118 4.350 -0.003 0.000 0.198 255 E C 0.806 177.231 176.600 -0.292 0.000 0.998 255 E CA 1.460 57.719 56.400 -0.234 0.000 0.818 255 E CB -0.208 29.282 29.700 -0.349 0.000 0.741 255 E HN 0.807 nan 8.360 nan 0.000 0.477 256 Y N -0.926 119.452 120.300 0.129 0.000 2.507 256 Y HA 0.395 4.943 4.550 -0.003 0.000 0.254 256 Y C 0.641 176.766 175.900 0.375 0.000 1.171 256 Y CA 0.037 58.333 58.100 0.326 0.000 1.238 256 Y CB 0.773 39.322 38.460 0.148 0.000 1.148 256 Y HN 0.024 nan 8.280 nan 0.000 0.525 257 A N 1.411 124.407 122.820 0.294 0.000 3.026 257 A HA 0.344 4.662 4.320 -0.003 0.000 0.272 257 A C 0.071 177.775 177.584 0.200 0.000 1.782 257 A CA 0.089 52.269 52.037 0.239 0.000 1.451 257 A CB -0.821 18.274 19.000 0.159 0.000 1.081 257 A HN 0.504 nan 8.150 nan 0.000 0.611 258 E N 0.046 120.414 120.200 0.280 0.000 2.350 258 E HA 0.593 4.941 4.350 -0.003 0.000 0.243 258 E C 0.115 176.737 176.600 0.036 0.000 0.959 258 E CA -1.097 55.332 56.400 0.048 0.000 0.883 258 E CB 0.669 30.260 29.700 -0.182 0.000 1.820 258 E HN 0.407 nan 8.360 nan 0.000 0.441 259 G N 0.032 108.717 108.800 -0.191 0.000 2.389 259 G HA2 0.501 4.459 3.960 -0.003 0.000 0.317 259 G HA3 0.501 4.459 3.960 -0.003 0.000 0.317 259 G C -1.655 173.019 174.900 -0.376 0.000 1.137 259 G CA -0.383 44.651 45.100 -0.110 0.000 0.870 259 G HN 0.269 nan 8.290 nan 0.000 0.496 260 W N 0.024 121.320 121.300 -0.007 0.000 2.957 260 W HA 0.370 5.029 4.660 -0.001 0.000 0.336 260 W C -0.154 176.224 176.519 -0.234 0.000 1.087 260 W CA -0.815 56.447 57.345 -0.140 0.000 1.235 260 W CB 1.529 30.888 29.460 -0.169 0.000 1.399 260 W HN 0.458 nan 8.180 nan 0.000 0.480 261 N N 1.984 120.616 118.700 -0.114 0.000 2.479 261 N HA 0.629 5.367 4.740 -0.003 0.000 0.285 261 N C -1.476 173.752 175.510 -0.470 0.000 1.075 261 N CA -0.433 52.566 53.050 -0.086 0.000 0.967 261 N CB 1.085 39.601 38.487 0.048 0.000 1.137 261 N HN 0.157 nan 8.380 nan 0.000 0.472 262 F N 0.605 120.583 119.950 0.047 0.000 2.557 262 F HA 0.629 5.155 4.527 -0.002 0.000 0.316 262 F C 0.658 176.483 175.800 0.041 0.000 1.141 262 F CA -0.569 57.313 58.000 -0.197 0.000 0.922 262 F CB 2.274 41.009 39.000 -0.441 0.000 1.194 262 F HN 0.462 nan 8.300 nan 0.000 0.443 263 G N 2.568 111.592 108.800 0.373 0.000 2.559 263 G HA2 0.644 4.602 3.960 -0.003 0.000 0.291 263 G HA3 0.644 4.602 3.960 -0.003 0.000 0.291 263 G C -3.408 171.776 174.900 0.473 0.000 1.424 263 G CA -1.241 44.086 45.100 0.378 0.000 0.786 263 G HN 0.254 nan 8.290 nan 0.000 0.485 264 P HA 0.270 nan 4.420 nan 0.000 0.278 264 P C -0.749 176.691 177.300 0.233 0.000 1.266 264 P CA -0.666 62.602 63.100 0.281 0.000 0.807 264 P CB 1.055 32.897 31.700 0.235 0.000 1.094 265 N N 1.150 119.961 118.700 0.185 0.000 2.513 265 N HA -0.020 4.718 4.740 -0.003 0.000 0.268 265 N C 0.946 176.545 175.510 0.149 0.000 1.180 265 N CA 0.022 53.165 53.050 0.155 0.000 0.948 265 N CB 0.036 38.594 38.487 0.120 0.000 1.083 265 N HN 0.483 nan 8.380 nan 0.000 0.455 266 D N 2.056 122.543 120.400 0.145 0.000 2.218 266 D HA -0.082 4.556 4.640 -0.003 0.000 0.204 266 D C 1.374 177.753 176.300 0.131 0.000 0.976 266 D CA 0.831 54.924 54.000 0.154 0.000 0.853 266 D CB 0.118 41.003 40.800 0.141 0.000 0.939 266 D HN 0.641 nan 8.370 nan 0.000 0.481 267 A N -0.096 122.788 122.820 0.107 0.000 2.172 267 A HA -0.125 4.193 4.320 -0.003 0.000 0.216 267 A C 1.791 179.429 177.584 0.090 0.000 1.154 267 A CA 1.410 53.501 52.037 0.089 0.000 0.701 267 A CB -0.309 18.735 19.000 0.074 0.000 0.789 267 A HN 0.191 nan 8.150 nan 0.000 0.465 268 D N -0.557 119.906 120.400 0.105 0.000 2.350 268 D HA 0.292 4.930 4.640 -0.003 0.000 0.213 268 D C 0.834 177.196 176.300 0.105 0.000 1.031 268 D CA 0.569 54.633 54.000 0.108 0.000 0.861 268 D CB -0.144 40.734 40.800 0.130 0.000 0.926 268 D HN 0.356 nan 8.370 nan 0.000 0.520 269 A N 0.154 123.032 122.820 0.097 0.000 2.561 269 A HA 0.361 4.679 4.320 -0.003 0.000 0.251 269 A C 0.129 177.739 177.584 0.043 0.000 1.062 269 A CA 0.466 52.536 52.037 0.054 0.000 0.761 269 A CB 0.000 19.049 19.000 0.082 0.000 0.986 269 A HN 0.209 nan 8.150 nan 0.000 0.510 270 T N 5.581 120.161 114.554 0.043 0.000 2.916 270 T HA 0.625 4.973 4.350 -0.003 0.000 0.298 270 T C -2.842 171.884 174.700 0.042 0.000 1.031 270 T CA -0.792 61.336 62.100 0.047 0.000 0.993 270 T CB 2.017 70.925 68.868 0.067 0.000 1.045 270 T HN 0.591 nan 8.240 nan 0.000 0.454 271 P HA 0.163 nan 4.420 nan 0.000 0.277 271 P C 1.432 178.711 177.300 -0.037 0.000 1.240 271 P CA -0.552 62.539 63.100 -0.014 0.000 0.798 271 P CB 0.925 32.598 31.700 -0.045 0.000 0.979 272 V N 1.025 120.924 119.914 -0.024 0.000 2.469 272 V HA -0.271 3.847 4.120 -0.003 0.000 0.251 272 V C 2.321 178.262 176.094 -0.255 0.000 1.064 272 V CA 2.163 64.400 62.300 -0.104 0.000 1.066 272 V CB -1.461 30.321 31.823 -0.069 0.000 0.667 272 V HN 0.603 nan 8.190 nan 0.000 0.461 273 K N 1.133 121.365 120.400 -0.280 0.000 2.032 273 K HA -0.309 4.009 4.320 -0.003 0.000 0.209 273 K C 2.274 178.614 176.600 -0.434 0.000 1.048 273 K CA 2.331 58.351 56.287 -0.444 0.000 0.927 273 K CB -0.535 31.769 32.500 -0.327 0.000 0.712 273 K HN 0.730 nan 8.250 nan 0.000 0.441 274 N N 0.032 118.576 118.700 -0.261 0.000 2.244 274 N HA -0.121 4.617 4.740 -0.003 0.000 0.183 274 N C 1.919 177.293 175.510 -0.226 0.000 1.016 274 N CA 0.748 53.676 53.050 -0.203 0.000 0.866 274 N CB 0.018 38.437 38.487 -0.113 0.000 0.980 274 N HN 0.199 nan 8.380 nan 0.000 0.430 275 I N 0.371 120.805 120.570 -0.228 0.000 2.142 275 I HA -0.242 3.926 4.170 -0.003 0.000 0.240 275 I C 2.132 178.075 176.117 -0.289 0.000 1.078 275 I CA 0.826 61.987 61.300 -0.232 0.000 1.343 275 I CB -0.233 37.608 38.000 -0.265 0.000 1.046 275 I HN 0.021 nan 8.210 nan 0.000 0.405 276 V N 0.779 120.454 119.914 -0.397 0.000 2.332 276 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 276 V C 2.339 178.189 176.094 -0.406 0.000 1.055 276 V CA 1.925 63.958 62.300 -0.446 0.000 1.038 276 V CB -0.726 30.661 31.823 -0.727 0.000 0.651 276 V HN 0.442 nan 8.190 nan 0.000 0.450 277 E N -0.172 119.738 120.200 -0.483 0.000 2.038 277 E HA -0.283 4.065 4.350 -0.003 0.000 0.195 277 E C 2.355 178.795 176.600 -0.267 0.000 1.000 277 E CA 1.603 57.813 56.400 -0.316 0.000 0.803 277 E CB -0.224 29.331 29.700 -0.241 0.000 0.750 277 E HN 0.682 nan 8.360 nan 0.000 0.448 278 Q N 0.092 119.702 119.800 -0.317 0.000 2.096 278 Q HA -0.165 4.173 4.340 -0.003 0.000 0.204 278 Q C 2.232 177.831 176.000 -0.668 0.000 0.982 278 Q CA 1.426 56.905 55.803 -0.539 0.000 0.850 278 Q CB -0.164 28.335 28.738 -0.398 0.000 0.901 278 Q HN 0.354 nan 8.270 nan 0.000 0.422 279 M N -0.100 119.358 119.600 -0.236 0.000 2.175 279 M HA -0.147 4.331 4.480 -0.003 0.000 0.264 279 M C 2.227 178.638 176.300 0.186 0.000 1.063 279 M CA 0.983 56.337 55.300 0.090 0.000 1.119 279 M CB -0.115 32.586 32.600 0.168 0.000 1.377 279 M HN 0.063 nan 8.290 nan 0.000 0.415 280 V N 0.748 120.692 119.914 0.049 0.000 2.343 280 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 280 V C 2.187 178.231 176.094 -0.084 0.000 1.051 280 V CA 1.771 64.010 62.300 -0.101 0.000 1.036 280 V CB -0.668 31.139 31.823 -0.027 0.000 0.654 280 V HN 0.460 nan 8.190 nan 0.000 0.451 281 K N -0.867 119.449 120.400 -0.140 0.000 2.026 281 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 281 K C 2.143 178.757 176.600 0.023 0.000 1.048 281 K CA 1.872 58.088 56.287 -0.119 0.000 0.929 281 K CB -0.373 31.978 32.500 -0.248 0.000 0.713 281 K HN 0.542 nan 8.250 nan 0.000 0.439 282 Y N -0.604 119.740 120.300 0.073 0.000 2.242 282 Y HA -0.246 4.302 4.550 -0.004 0.000 0.291 282 Y C 2.416 178.385 175.900 0.115 0.000 1.137 282 Y CA 0.132 58.279 58.100 0.078 0.000 1.181 282 Y CB -0.112 38.403 38.460 0.092 0.000 0.989 282 Y HN 0.330 nan 8.280 nan 0.000 0.527 283 W N 1.247 122.612 121.300 0.109 0.000 2.407 283 W HA 0.123 4.781 4.660 -0.004 0.000 0.305 283 W C 1.287 177.780 176.519 -0.044 0.000 1.196 283 W CA 2.369 59.725 57.345 0.019 0.000 1.311 283 W CB -0.399 28.969 29.460 -0.153 0.000 1.135 283 W HN 0.274 nan 8.180 nan 0.000 0.514 284 G N 0.870 109.790 108.800 0.201 0.000 2.488 284 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.237 284 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.237 284 G C -0.487 174.503 174.900 0.150 0.000 1.209 284 G CA 0.187 45.350 45.100 0.105 0.000 0.929 284 G HN 0.231 nan 8.290 nan 0.000 0.578 285 E N 1.670 121.930 120.200 0.100 0.000 2.652 285 E HA 0.385 4.733 4.350 -0.003 0.000 0.255 285 E C 1.430 178.147 176.600 0.195 0.000 0.952 285 E CA 2.414 58.873 56.400 0.099 0.000 0.947 285 E CB -0.335 29.401 29.700 0.060 0.000 0.912 285 E HN 2.394 nan 8.360 nan 0.000 0.489 286 G N 2.306 111.167 108.800 0.101 0.000 2.176 286 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.232 286 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.232 286 G C 0.162 174.977 174.900 -0.142 0.000 0.986 286 G CA 0.016 45.163 45.100 0.078 0.000 0.643 286 G HN 0.943 nan 8.290 nan 0.000 0.522 287 A N 0.050 122.696 122.820 -0.290 0.000 2.304 287 A HA 0.970 5.288 4.320 -0.003 0.000 0.323 287 A C 0.303 177.685 177.584 -0.337 0.000 1.195 287 A CA 0.707 52.262 52.037 -0.803 0.000 0.826 287 A CB 1.366 19.559 19.000 -1.345 0.000 1.184 287 A HN 2.058 nan 8.150 nan 0.000 0.496 288 S N 1.920 117.548 115.700 -0.120 0.000 2.587 288 S HA 0.820 5.288 4.470 -0.003 0.000 0.269 288 S C -1.066 173.731 174.600 0.329 0.000 1.154 288 S CA -0.717 57.549 58.200 0.110 0.000 0.824 288 S CB 1.226 64.443 63.200 0.029 0.000 1.118 288 S HN 1.773 nan 8.310 nan 0.000 0.462 289 W N 0.898 122.220 121.300 0.037 0.000 3.029 289 W HA 0.777 5.435 4.660 -0.003 0.000 0.339 289 W C -1.769 174.753 176.519 0.005 0.000 1.198 289 W CA -0.841 56.525 57.345 0.035 0.000 1.148 289 W CB 1.135 30.615 29.460 0.033 0.000 1.451 289 W HN 1.006 nan 8.180 nan 0.000 0.564 290 Q N 1.750 121.558 119.800 0.013 0.000 2.331 290 Q HA 0.528 4.866 4.340 -0.003 0.000 0.272 290 Q C -1.771 174.174 176.000 -0.091 0.000 1.062 290 Q CA -0.758 54.922 55.803 -0.205 0.000 0.806 290 Q CB 3.266 31.956 28.738 -0.079 0.000 1.312 290 Q HN 0.521 nan 8.270 nan 0.000 0.431 300 A N 1.718 124.616 122.820 0.130 0.000 2.276 300 A HA 0.090 4.408 4.320 -0.003 0.000 0.212 300 A C 0.412 178.103 177.584 0.179 0.000 1.230 300 A CA 1.008 53.122 52.037 0.128 0.000 0.844 300 A CB -0.563 18.485 19.000 0.080 0.000 0.860 300 A HN 0.478 nan 8.150 nan 0.000 0.486 301 H N -3.266 115.808 119.070 0.006 0.000 2.917 301 H HA 0.522 5.076 4.556 -0.002 0.000 0.299 301 H C -1.501 173.858 175.328 0.052 0.000 1.418 301 H CA -0.839 55.158 56.048 -0.085 0.000 1.138 301 H CB 0.151 29.833 29.762 -0.133 0.000 1.830 301 H HN 0.370 nan 8.280 nan 0.000 0.514 302 Y N -0.426 119.836 120.300 -0.063 0.000 2.592 302 Y HA 0.458 5.007 4.550 -0.002 0.000 0.334 302 Y C -1.359 174.583 175.900 0.069 0.000 1.136 302 Y CA -1.559 56.480 58.100 -0.101 0.000 1.042 302 Y CB 0.970 39.375 38.460 -0.092 0.000 1.325 302 Y HN 0.577 nan 8.280 nan 0.000 0.457 303 L N 4.514 125.887 121.223 0.249 0.000 2.477 303 L HA 0.328 4.665 4.340 -0.003 0.000 0.272 303 L C -0.440 176.619 176.870 0.315 0.000 1.157 303 L CA 0.642 55.656 54.840 0.289 0.000 0.889 303 L CB -0.220 41.972 42.059 0.223 0.000 1.158 303 L HN 1.039 nan 8.230 nan 0.000 0.473 304 K N 4.867 125.449 120.400 0.303 0.000 2.522 304 K HA 0.726 5.044 4.320 -0.003 0.000 0.275 304 K C -1.784 174.971 176.600 0.258 0.000 1.006 304 K CA -1.075 55.370 56.287 0.263 0.000 0.890 304 K CB 1.639 34.273 32.500 0.222 0.000 1.475 304 K HN 0.465 nan 8.250 nan 0.000 0.441 305 L N 0.657 122.007 121.223 0.213 0.000 2.354 305 L HA 0.403 4.741 4.340 -0.003 0.000 0.269 305 L C -0.854 176.094 176.870 0.130 0.000 1.005 305 L CA -1.130 53.816 54.840 0.177 0.000 0.819 305 L CB 1.884 44.067 42.059 0.207 0.000 1.311 305 L HN 0.753 nan 8.230 nan 0.000 0.423 306 D N 0.983 121.430 120.400 0.078 0.000 2.313 306 D HA 0.177 4.815 4.640 -0.003 0.000 0.239 306 D C -0.407 175.943 176.300 0.084 0.000 1.142 306 D CA -0.333 53.704 54.000 0.063 0.000 0.847 306 D CB 1.542 42.344 40.800 0.004 0.000 1.082 306 D HN 0.528 nan 8.370 nan 0.000 0.480 307 C N 3.209 122.587 119.300 0.130 0.000 2.470 307 C HA 0.170 4.628 4.460 -0.003 0.000 0.311 307 C C 2.103 177.198 174.990 0.176 0.000 1.387 307 C CA -0.455 58.654 59.018 0.152 0.000 1.783 307 C CB -1.471 26.433 27.740 0.273 0.000 2.416 307 C HN 0.565 nan 8.230 nan 0.000 0.558 308 S N 1.266 117.037 115.700 0.117 0.000 2.399 308 S HA -0.185 4.283 4.470 -0.003 0.000 0.231 308 S C 2.099 176.777 174.600 0.130 0.000 1.022 308 S CA 1.187 59.455 58.200 0.112 0.000 0.983 308 S CB -0.074 63.160 63.200 0.057 0.000 0.803 308 S HN 0.783 nan 8.310 nan 0.000 0.480 309 K N 1.453 121.910 120.400 0.096 0.000 2.026 309 K HA -0.058 4.260 4.320 -0.003 0.000 0.208 309 K C 2.275 179.076 176.600 0.336 0.000 1.048 309 K CA 1.193 57.545 56.287 0.108 0.000 0.929 309 K CB -0.350 32.100 32.500 -0.083 0.000 0.713 309 K HN 0.297 nan 8.250 nan 0.000 0.439 310 A N 1.475 124.495 122.820 0.334 0.000 1.902 310 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 310 A C 1.933 179.796 177.584 0.466 0.000 1.181 310 A CA 1.690 53.971 52.037 0.408 0.000 0.623 310 A CB -0.364 18.667 19.000 0.052 0.000 0.818 310 A HN 0.308 nan 8.150 nan 0.000 0.443 311 K N -1.070 119.578 120.400 0.413 0.000 2.002 311 K HA -0.120 4.198 4.320 -0.003 0.000 0.209 311 K C 2.164 178.918 176.600 0.257 0.000 1.048 311 K CA 1.672 58.163 56.287 0.340 0.000 0.930 311 K CB -0.287 32.365 32.500 0.252 0.000 0.714 311 K HN 0.355 nan 8.250 nan 0.000 0.438 312 M N 0.796 120.529 119.600 0.222 0.000 2.099 312 M HA -0.139 4.339 4.480 -0.003 0.000 0.262 312 M C 1.936 178.366 176.300 0.217 0.000 1.067 312 M CA 1.769 57.176 55.300 0.178 0.000 1.124 312 M CB -0.781 31.898 32.600 0.131 0.000 1.353 312 M HN 0.188 nan 8.290 nan 0.000 0.410 313 Q N -0.726 119.262 119.800 0.314 0.000 2.339 313 Q HA 0.151 4.489 4.340 -0.003 0.000 0.205 313 Q C 1.881 178.132 176.000 0.417 0.000 0.925 313 Q CA 0.548 56.587 55.803 0.394 0.000 0.898 313 Q CB 0.482 29.545 28.738 0.542 0.000 1.013 313 Q HN 0.442 nan 8.270 nan 0.000 0.504 314 L N -1.420 120.011 121.223 0.346 0.000 2.609 314 L HA 0.291 4.629 4.340 -0.003 0.000 0.230 314 L C 0.962 177.962 176.870 0.217 0.000 1.087 314 L CA 0.323 55.281 54.840 0.197 0.000 0.874 314 L CB 0.523 42.645 42.059 0.105 0.000 1.114 314 L HN 0.340 nan 8.230 nan 0.000 0.488 315 G N 0.094 109.048 108.800 0.257 0.000 2.160 315 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.251 315 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.251 315 G C -0.208 174.872 174.900 0.300 0.000 1.008 315 G CA 0.123 45.351 45.100 0.214 0.000 0.724 315 G HN 0.361 nan 8.290 nan 0.000 0.514 316 W N 2.401 123.833 121.300 0.219 0.000 2.303 316 W HA 0.695 5.353 4.660 -0.004 0.000 0.334 316 W C 0.480 177.202 176.519 0.337 0.000 1.197 316 W CA 0.447 57.955 57.345 0.272 0.000 1.262 316 W CB 0.630 30.289 29.460 0.331 0.000 1.153 316 W HN 0.567 nan 8.180 nan 0.000 0.596 317 H N 2.573 120.960 119.070 -1.138 0.000 3.094 317 H HA 0.363 4.917 4.556 -0.004 0.000 0.335 317 H C -3.034 171.492 175.328 -1.337 0.000 1.254 317 H CA -2.135 53.263 56.048 -1.083 0.000 1.240 317 H CB 0.667 30.178 29.762 -0.418 0.000 1.936 317 H HN 0.134 nan 8.280 nan 0.000 0.536 318 P HA 0.286 nan 4.420 nan 0.000 0.272 318 P C 0.454 177.490 177.300 -0.439 0.000 1.223 318 P CA -0.220 62.547 63.100 -0.556 0.000 0.784 318 P CB 1.285 32.903 31.700 -0.138 0.000 0.923 319 R N 0.299 120.590 120.500 -0.348 0.000 2.287 319 R HA 0.163 4.501 4.340 -0.003 0.000 0.197 319 R C -0.216 176.106 176.300 0.037 0.000 0.900 319 R CA 0.284 56.185 56.100 -0.332 0.000 1.052 319 R CB 0.283 30.096 30.300 -0.811 0.000 1.117 319 R HN 0.481 nan 8.270 nan 0.000 0.568 320 W N 2.890 124.181 121.300 -0.016 0.000 2.587 320 W HA 0.263 4.921 4.660 -0.003 0.000 0.324 320 W C -0.129 176.420 176.519 0.050 0.000 1.040 320 W CA -2.126 55.233 57.345 0.022 0.000 1.222 320 W CB 0.521 30.023 29.460 0.070 0.000 1.381 320 W HN 0.029 nan 8.180 nan 0.000 0.483 321 N N 0.755 119.599 118.700 0.240 0.000 2.381 321 N HA 0.165 4.903 4.740 -0.003 0.000 0.254 321 N C 0.718 176.326 175.510 0.163 0.000 1.264 321 N CA -0.507 52.640 53.050 0.162 0.000 0.942 321 N CB 0.523 39.067 38.487 0.095 0.000 1.190 321 N HN 0.246 nan 8.380 nan 0.000 0.495 322 L N 0.165 121.477 121.223 0.148 0.000 2.042 322 L HA -0.138 4.200 4.340 -0.003 0.000 0.210 322 L C 1.459 178.390 176.870 0.102 0.000 1.076 322 L CA 1.732 56.660 54.840 0.147 0.000 0.749 322 L CB -1.154 40.989 42.059 0.140 0.000 0.893 322 L HN 0.591 nan 8.230 nan 0.000 0.432 323 N N -1.079 117.667 118.700 0.077 0.000 2.069 323 N HA -0.176 4.562 4.740 -0.003 0.000 0.191 323 N C 1.679 177.142 175.510 -0.077 0.000 1.031 323 N CA 2.084 55.186 53.050 0.085 0.000 0.852 323 N CB -0.639 37.898 38.487 0.083 0.000 1.018 323 N HN 0.401 nan 8.380 nan 0.000 0.423 324 T N 0.848 115.293 114.554 -0.182 0.000 2.684 324 T HA -0.103 4.245 4.350 -0.003 0.000 0.267 324 T C 1.996 176.389 174.700 -0.512 0.000 1.036 324 T CA 1.604 63.411 62.100 -0.489 0.000 1.148 324 T CB -0.524 68.028 68.868 -0.527 0.000 0.863 324 T HN 0.308 nan 8.240 nan 0.000 0.436 325 T N 2.319 116.800 114.554 -0.123 0.000 2.708 325 T HA 0.022 4.369 4.350 -0.003 0.000 0.266 325 T C 1.968 176.731 174.700 0.104 0.000 1.037 325 T CA 0.932 63.114 62.100 0.137 0.000 1.146 325 T CB -0.458 68.614 68.868 0.341 0.000 0.865 325 T HN 0.261 nan 8.240 nan 0.000 0.435 326 L N 0.617 121.879 121.223 0.064 0.000 2.083 326 L HA -0.088 4.249 4.340 -0.003 0.000 0.209 326 L C 2.707 179.614 176.870 0.060 0.000 1.083 326 L CA 1.343 56.257 54.840 0.122 0.000 0.752 326 L CB -0.585 41.615 42.059 0.234 0.000 0.899 326 L HN 0.350 nan 8.230 nan 0.000 0.433 327 E N -0.476 119.540 120.200 -0.306 0.000 2.077 327 E HA -0.231 4.117 4.350 -0.003 0.000 0.193 327 E C 2.126 178.606 176.600 -0.200 0.000 0.989 327 E CA 1.445 57.475 56.400 -0.615 0.000 0.800 327 E CB -0.159 28.957 29.700 -0.973 0.000 0.746 327 E HN 0.562 nan 8.360 nan 0.000 0.452 328 Y N 0.272 120.489 120.300 -0.138 0.000 2.293 328 Y HA -0.176 4.372 4.550 -0.004 0.000 0.291 328 Y C 2.311 178.341 175.900 0.217 0.000 1.137 328 Y CA -0.204 57.900 58.100 0.007 0.000 1.202 328 Y CB 0.149 38.528 38.460 -0.136 0.000 0.990 328 Y HN 0.070 nan 8.280 nan 0.000 0.537 329 I N -0.712 120.055 120.570 0.328 0.000 2.142 329 I HA -0.251 3.917 4.170 -0.003 0.000 0.240 329 I C 2.285 178.619 176.117 0.361 0.000 1.078 329 I CA 1.198 62.664 61.300 0.278 0.000 1.343 329 I CB -1.436 36.635 38.000 0.119 0.000 1.046 329 I HN 0.054 nan 8.210 nan 0.000 0.405 330 V N 1.420 121.534 119.914 0.333 0.000 2.343 330 V HA -0.196 3.922 4.120 -0.003 0.000 0.247 330 V C 2.709 179.008 176.094 0.342 0.000 1.051 330 V CA 2.025 64.575 62.300 0.417 0.000 1.036 330 V CB -1.502 30.578 31.823 0.429 0.000 0.654 330 V HN 0.526 nan 8.190 nan 0.000 0.451 331 G N -1.591 107.385 108.800 0.294 0.000 2.421 331 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.216 331 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.216 331 G C 1.395 176.456 174.900 0.269 0.000 1.171 331 G CA 0.810 46.068 45.100 0.263 0.000 0.775 331 G HN 0.612 nan 8.290 nan 0.000 0.543 332 W N 0.441 121.895 121.300 0.257 0.000 2.335 332 W HA -0.111 4.547 4.660 -0.003 0.000 0.311 332 W C 2.478 179.063 176.519 0.109 0.000 1.213 332 W CA 1.697 59.135 57.345 0.155 0.000 1.274 332 W CB -0.219 29.462 29.460 0.370 0.000 1.148 332 W HN 0.310 nan 8.180 nan 0.000 0.498 333 H N 0.362 119.785 119.070 0.589 0.000 2.357 333 H HA -0.119 4.435 4.556 -0.003 0.000 0.301 333 H C 1.975 177.533 175.328 0.383 0.000 1.082 333 H CA 1.935 58.346 56.048 0.604 0.000 1.342 333 H CB 0.096 30.215 29.762 0.595 0.000 1.389 333 H HN 0.197 nan 8.280 nan 0.000 0.511 334 K N 0.214 120.726 120.400 0.188 0.000 2.148 334 K HA -0.105 4.213 4.320 -0.003 0.000 0.204 334 K C 1.953 178.450 176.600 -0.170 0.000 1.050 334 K CA 1.249 57.465 56.287 -0.117 0.000 0.942 334 K CB 0.032 32.339 32.500 -0.322 0.000 0.724 334 K HN 0.273 nan 8.250 nan 0.000 0.446 335 N N 0.022 118.573 118.700 -0.248 0.000 2.188 335 N HA -0.165 4.573 4.740 -0.003 0.000 0.184 335 N C 1.271 176.564 175.510 -0.363 0.000 1.018 335 N CA 0.937 53.745 53.050 -0.403 0.000 0.858 335 N CB -0.100 37.890 38.487 -0.829 0.000 0.989 335 N HN 0.285 nan 8.380 nan 0.000 0.426 336 W N 1.498 122.478 121.300 -0.534 0.000 2.355 336 W HA -0.058 4.600 4.660 -0.003 0.000 0.309 336 W C 1.381 177.764 176.519 -0.228 0.000 1.206 336 W CA 1.152 58.241 57.345 -0.426 0.000 1.284 336 W CB -0.607 28.648 29.460 -0.341 0.000 1.145 336 W HN -0.007 nan 8.180 nan 0.000 0.502 337 L N 0.437 121.404 121.223 -0.427 0.000 2.131 337 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 337 L C 2.697 179.338 176.870 -0.381 0.000 1.092 337 L CA 1.685 56.197 54.840 -0.547 0.000 0.759 337 L CB -1.101 40.833 42.059 -0.208 0.000 0.903 337 L HN 0.033 nan 8.230 nan 0.000 0.435 338 S N -0.494 115.036 115.700 -0.284 0.000 2.561 338 S HA 0.037 4.505 4.470 -0.003 0.000 0.225 338 S C 1.402 175.875 174.600 -0.213 0.000 0.977 338 S CA 0.738 58.807 58.200 -0.218 0.000 0.926 338 S CB -0.206 62.884 63.200 -0.183 0.000 0.769 338 S HN 0.660 nan 8.310 nan 0.000 0.533 339 G N 0.460 109.100 108.800 -0.267 0.000 2.131 339 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.223 339 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.223 339 G C 0.111 174.915 174.900 -0.161 0.000 0.990 339 G CA 0.205 45.178 45.100 -0.211 0.000 0.671 339 G HN 0.547 nan 8.290 nan 0.000 0.521 340 T N 1.071 115.512 114.554 -0.188 0.000 2.918 340 T HA 0.356 4.704 4.350 -0.003 0.000 0.302 340 T C 0.282 174.915 174.700 -0.111 0.000 1.045 340 T CA 0.300 62.309 62.100 -0.152 0.000 1.114 340 T CB 1.294 70.025 68.868 -0.229 0.000 0.965 340 T HN 0.282 nan 8.240 nan 0.000 0.540 341 D N 2.952 123.324 120.400 -0.047 0.000 2.342 341 D HA -0.003 4.635 4.640 -0.003 0.000 0.260 341 D C 0.862 177.169 176.300 0.012 0.000 1.278 341 D CA -0.309 53.692 54.000 0.000 0.000 0.910 341 D CB 0.487 41.306 40.800 0.031 0.000 1.079 341 D HN 0.247 nan 8.370 nan 0.000 0.496 342 M N 2.640 122.234 119.600 -0.010 0.000 2.562 342 M HA -0.095 4.383 4.480 -0.003 0.000 0.257 342 M C 1.660 178.004 176.300 0.073 0.000 1.099 342 M CA 0.536 55.804 55.300 -0.053 0.000 1.099 342 M CB -1.042 31.472 32.600 -0.144 0.000 1.427 342 M HN 0.578 nan 8.290 nan 0.000 0.489 343 H N 0.866 119.942 119.070 0.009 0.000 2.307 343 H HA -0.073 4.481 4.556 -0.003 0.000 0.303 343 H C 1.361 176.698 175.328 0.015 0.000 1.073 343 H CA 1.442 57.487 56.048 -0.005 0.000 1.338 343 H CB 0.518 30.264 29.762 -0.027 0.000 1.389 343 H HN 0.191 nan 8.280 nan 0.000 0.503 344 E N 0.330 120.555 120.200 0.042 0.000 2.106 344 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 344 E C 2.131 178.722 176.600 -0.015 0.000 0.984 344 E CA 0.630 57.024 56.400 -0.009 0.000 0.806 344 E CB -0.743 28.996 29.700 0.064 0.000 0.750 344 E HN 0.557 nan 8.360 nan 0.000 0.458 345 Y N 1.825 122.078 120.300 -0.078 0.000 2.181 345 Y HA -0.230 4.318 4.550 -0.004 0.000 0.288 345 Y C 2.503 178.413 175.900 0.018 0.000 1.146 345 Y CA 1.930 59.988 58.100 -0.070 0.000 1.164 345 Y CB -0.103 38.253 38.460 -0.173 0.000 0.982 345 Y HN -0.068 nan 8.280 nan 0.000 0.515 346 S N 0.130 115.948 115.700 0.196 0.000 2.402 346 S HA -0.143 4.325 4.470 -0.003 0.000 0.229 346 S C 1.861 176.496 174.600 0.058 0.000 1.021 346 S CA 1.243 59.589 58.200 0.242 0.000 0.974 346 S CB -0.298 62.864 63.200 -0.064 0.000 0.800 346 S HN 0.376 nan 8.310 nan 0.000 0.484 347 I N 1.921 122.419 120.570 -0.121 0.000 2.226 347 I HA -0.115 4.053 4.170 -0.003 0.000 0.245 347 I C 2.365 178.401 176.117 -0.134 0.000 1.100 347 I CA 1.429 62.635 61.300 -0.157 0.000 1.374 347 I CB -2.026 35.851 38.000 -0.205 0.000 1.057 347 I HN 0.249 nan 8.210 nan 0.000 0.413 348 T N 0.181 114.643 114.554 -0.154 0.000 2.821 348 T HA -0.199 4.149 4.350 -0.003 0.000 0.267 348 T C 1.835 176.404 174.700 -0.217 0.000 1.046 348 T CA 1.476 63.461 62.100 -0.191 0.000 1.139 348 T CB -0.110 68.608 68.868 -0.250 0.000 0.871 348 T HN 0.355 nan 8.240 nan 0.000 0.454 349 E N 0.677 120.758 120.200 -0.199 0.000 2.077 349 E HA -0.073 4.275 4.350 -0.003 0.000 0.193 349 E C 2.017 178.521 176.600 -0.159 0.000 0.989 349 E CA 0.954 57.253 56.400 -0.169 0.000 0.800 349 E CB -0.275 29.483 29.700 0.097 0.000 0.746 349 E HN 0.486 nan 8.360 nan 0.000 0.452 350 I N 1.085 121.547 120.570 -0.180 0.000 2.226 350 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 350 I C 2.028 177.924 176.117 -0.368 0.000 1.100 350 I CA 0.812 61.832 61.300 -0.468 0.000 1.374 350 I CB -0.352 37.302 38.000 -0.578 0.000 1.057 350 I HN 0.190 nan 8.210 nan 0.000 0.413 351 N N 1.075 119.645 118.700 -0.218 0.000 2.120 351 N HA -0.172 4.566 4.740 -0.003 0.000 0.188 351 N C 1.502 176.963 175.510 -0.082 0.000 1.024 351 N CA 1.471 54.445 53.050 -0.128 0.000 0.852 351 N CB -0.701 37.731 38.487 -0.093 0.000 1.003 351 N HN 0.494 nan 8.380 nan 0.000 0.424 352 N N -0.233 118.420 118.700 -0.078 0.000 2.104 352 N HA -0.193 4.545 4.740 -0.003 0.000 0.190 352 N C 1.669 177.253 175.510 0.123 0.000 1.024 352 N CA 0.757 53.811 53.050 0.008 0.000 0.853 352 N CB -0.183 38.259 38.487 -0.074 0.000 1.008 352 N HN 0.258 nan 8.380 nan 0.000 0.424 353 Y N 1.552 121.794 120.300 -0.096 0.000 2.145 353 Y HA -0.132 4.416 4.550 -0.004 0.000 0.286 353 Y C 2.344 178.086 175.900 -0.264 0.000 1.145 353 Y CA 1.429 59.308 58.100 -0.368 0.000 1.148 353 Y CB -0.087 37.867 38.460 -0.844 0.000 0.981 353 Y HN 0.011 nan 8.280 nan 0.000 0.507 354 M N 0.180 119.725 119.600 -0.091 0.000 2.202 354 M HA -0.245 4.233 4.480 -0.003 0.000 0.262 354 M C 1.414 177.678 176.300 -0.061 0.000 1.063 354 M CA 1.440 56.726 55.300 -0.023 0.000 1.097 354 M CB -1.038 31.594 32.600 0.052 0.000 1.382 354 M HN 0.361 nan 8.290 nan 0.000 0.413 355 N N 0.122 118.793 118.700 -0.049 0.000 2.457 355 N HA -0.027 4.711 4.740 -0.003 0.000 0.180 355 N C 0.096 175.589 175.510 -0.027 0.000 1.050 355 N CA 0.439 53.477 53.050 -0.020 0.000 0.906 355 N CB -0.312 38.177 38.487 0.003 0.000 0.968 355 N HN 0.271 nan 8.380 nan 0.000 0.445 356 T N 2.916 117.429 114.554 -0.068 0.000 2.829 356 T HA 0.101 4.449 4.350 -0.003 0.000 0.293 356 T C 0.359 175.017 174.700 -0.071 0.000 0.970 356 T CA -0.167 61.910 62.100 -0.039 0.000 1.168 356 T CB 0.174 69.020 68.868 -0.036 0.000 0.911 356 T HN 0.388 nan 8.240 nan 0.000 0.535 357 K N 0.000 120.395 120.400 -0.008 0.000 2.780 357 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 357 K CA 0.000 56.288 56.287 0.003 0.000 0.838 357 K CB 0.000 32.514 32.500 0.023 0.000 1.064 357 K HN 0.000 nan 8.250 nan 0.000 0.543