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 1y56_1_B DATA FIRST_RESID 2 DATA SEQUENCE LPEKSEIVVI GGGIVGVTIA HELAKRGEEV TVIEKRFIGS GSTFRCGTGI DATA SEQUENCE RQQFNDEANV RVMKRSVELW KKYSEEYGFS FKQTGYLFLL YDDEEVKTFK DATA SEQUENCE RNIEIQNKFG VPTKLITPEE AKEIVPLLDI SEVIAASWNP TDGKADPFEA DATA SEQUENCE TTAFAVKAKE YGAKLLEYTE VKGFLIENNE IKGVKTNKGI IKTGIVVNAT DATA SEQUENCE NAWANLINAM AGIKTKIPIE PYKHQAVITQ PIKRGTINPM VISFKYGHAY DATA SEQUENCE LTQTFHGGII GGIGYEIGPT YDLTPTYEFL REVSYYFTKI IPALKNLLIL DATA SEQUENCE RTWAGYYAKT PDSNPAIGRI EELNDYYIAA GFSGHGFMMA PAVGEMVAEL DATA SEQUENCE ITKGKTKLPV EWYDPYRFER GELR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.875 176.870 0.009 0.000 1.165 2 L CA 0.000 54.846 54.840 0.010 0.000 0.813 2 L CB 0.000 42.063 42.059 0.007 0.000 0.961 3 P HA 0.373 nan 4.420 nan 0.000 0.273 3 P C -0.143 177.163 177.300 0.010 0.000 1.250 3 P CA -0.076 63.031 63.100 0.011 0.000 0.793 3 P CB 1.014 32.722 31.700 0.013 0.000 1.011 4 E N -1.174 119.033 120.200 0.011 0.000 2.541 4 E HA 0.219 4.569 4.350 -0.000 0.000 0.219 4 E C 0.405 177.014 176.600 0.015 0.000 0.922 4 E CA -0.227 56.180 56.400 0.011 0.000 1.095 4 E CB 0.438 30.144 29.700 0.010 0.000 1.112 4 E HN 0.329 nan 8.360 nan 0.000 0.516 5 K N 0.363 120.773 120.400 0.017 0.000 2.426 5 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 5 K C -1.603 175.010 176.600 0.023 0.000 0.941 5 K CA -0.824 55.476 56.287 0.022 0.000 0.808 5 K CB 2.192 34.705 32.500 0.021 0.000 1.265 5 K HN 0.007 nan 8.250 nan 0.000 0.432 6 S N 1.610 117.326 115.700 0.028 0.000 2.562 6 S HA 0.088 4.558 4.470 -0.000 0.000 0.274 6 S C 0.159 174.779 174.600 0.032 0.000 1.160 6 S CA -0.567 57.649 58.200 0.027 0.000 0.933 6 S CB 1.588 64.803 63.200 0.026 0.000 1.100 6 S HN 0.844 nan 8.310 nan 0.000 0.468 7 E N 4.182 124.397 120.200 0.026 0.000 2.049 7 E HA -0.007 4.343 4.350 -0.000 0.000 0.198 7 E C 0.004 176.624 176.600 0.034 0.000 1.007 7 E CA 1.801 58.218 56.400 0.027 0.000 0.809 7 E CB 0.051 29.761 29.700 0.016 0.000 0.749 7 E HN 0.733 nan 8.360 nan 0.000 0.450 8 I N 0.394 120.978 120.570 0.023 0.000 2.545 8 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 8 I C -1.248 174.887 176.117 0.028 0.000 1.040 8 I CA -1.159 60.155 61.300 0.022 0.000 1.068 8 I CB 2.422 40.412 38.000 -0.016 0.000 1.251 8 I HN -0.216 nan 8.210 nan 0.000 0.424 9 V N 6.734 126.679 119.914 0.052 0.000 2.350 9 V HA 0.315 4.435 4.120 -0.000 0.000 0.285 9 V C -0.097 176.028 176.094 0.052 0.000 1.014 9 V CA -0.680 61.652 62.300 0.053 0.000 0.831 9 V CB 1.942 33.812 31.823 0.079 0.000 1.000 9 V HN 0.398 nan 8.190 nan 0.000 0.433 10 V N 6.930 126.858 119.914 0.022 0.000 2.432 10 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 10 V C 0.122 176.229 176.094 0.022 0.000 1.043 10 V CA -0.244 62.065 62.300 0.015 0.000 0.925 10 V CB 1.509 33.325 31.823 -0.012 0.000 0.985 10 V HN 0.650 nan 8.190 nan 0.000 0.466 11 I N 4.777 125.373 120.570 0.043 0.000 2.315 11 I HA 0.685 4.855 4.170 -0.000 0.000 0.291 11 I C 0.722 176.849 176.117 0.017 0.000 1.006 11 I CA 0.069 61.388 61.300 0.031 0.000 1.265 11 I CB 1.162 39.208 38.000 0.076 0.000 1.387 11 I HN 0.844 nan 8.210 nan 0.000 0.475 12 G N 3.727 112.510 108.800 -0.028 0.000 3.225 12 G HA2 0.044 4.003 3.960 -0.000 0.000 0.686 12 G HA3 0.044 4.003 3.960 -0.000 0.000 0.686 12 G C -0.103 174.779 174.900 -0.030 0.000 1.105 12 G CA -0.484 44.593 45.100 -0.038 0.000 0.831 12 G HN 1.047 nan 8.290 nan 0.000 0.578 13 G N 0.823 109.589 108.800 -0.056 0.000 4.433 13 G HA2 0.714 4.674 3.960 -0.000 0.000 0.304 13 G HA3 0.714 4.674 3.960 -0.000 0.000 0.304 13 G C 0.751 175.649 174.900 -0.004 0.000 1.254 13 G CA 0.899 45.980 45.100 -0.032 0.000 0.999 13 G HN 1.307 nan 8.290 nan 0.000 0.576 14 G N -0.045 108.769 108.800 0.023 0.000 2.532 14 G HA2 0.386 4.345 3.960 -0.000 0.000 0.291 14 G HA3 0.386 4.345 3.960 -0.000 0.000 0.291 14 G C 1.043 175.981 174.900 0.063 0.000 1.349 14 G CA -0.556 44.587 45.100 0.072 0.000 1.038 14 G HN 0.089 nan 8.290 nan 0.000 0.518 15 I N -0.352 120.279 120.570 0.103 0.000 2.145 15 I HA -0.203 3.967 4.170 -0.000 0.000 0.244 15 I C 2.696 178.774 176.117 -0.066 0.000 1.075 15 I CA 1.405 62.753 61.300 0.080 0.000 1.332 15 I CB -0.207 37.949 38.000 0.259 0.000 1.033 15 I HN 0.140 nan 8.210 nan 0.000 0.410 16 V N 0.776 120.646 119.914 -0.074 0.000 2.270 16 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 16 V C 2.601 178.644 176.094 -0.085 0.000 1.043 16 V CA 1.908 64.125 62.300 -0.138 0.000 1.014 16 V CB -1.804 29.942 31.823 -0.127 0.000 0.645 16 V HN 0.573 nan 8.190 nan 0.000 0.447 17 G N 0.450 109.236 108.800 -0.023 0.000 2.446 17 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 17 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 17 G C 1.800 176.672 174.900 -0.047 0.000 1.168 17 G CA 1.682 46.770 45.100 -0.020 0.000 0.771 17 G HN 0.597 nan 8.290 nan 0.000 0.551 18 V N -1.619 118.265 119.914 -0.050 0.000 2.548 18 V HA -0.023 4.097 4.120 -0.000 0.000 0.249 18 V C 2.473 178.507 176.094 -0.099 0.000 1.055 18 V CA 2.746 65.021 62.300 -0.041 0.000 1.065 18 V CB -0.769 31.053 31.823 -0.002 0.000 0.681 18 V HN 0.287 nan 8.190 nan 0.000 0.462 19 T N -0.056 114.357 114.554 -0.235 0.000 2.867 19 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 19 T C 1.696 176.246 174.700 -0.250 0.000 1.057 19 T CA 1.958 63.797 62.100 -0.434 0.000 1.136 19 T CB -0.427 68.053 68.868 -0.647 0.000 0.874 19 T HN 0.567 nan 8.240 nan 0.000 0.466 20 I N 0.950 121.413 120.570 -0.179 0.000 2.163 20 I HA -0.077 4.093 4.170 -0.000 0.000 0.240 20 I C 2.898 178.945 176.117 -0.116 0.000 1.081 20 I CA 1.068 62.282 61.300 -0.144 0.000 1.353 20 I CB -0.517 37.416 38.000 -0.113 0.000 1.054 20 I HN 0.213 nan 8.210 nan 0.000 0.407 21 A N 0.485 123.261 122.820 -0.074 0.000 1.892 21 A HA -0.365 3.955 4.320 -0.000 0.000 0.218 21 A C 2.200 179.761 177.584 -0.038 0.000 1.188 21 A CA 2.556 54.566 52.037 -0.044 0.000 0.631 21 A CB -1.229 17.766 19.000 -0.007 0.000 0.822 21 A HN 0.615 nan 8.150 nan 0.000 0.447 22 H N -0.132 118.876 119.070 -0.104 0.000 2.319 22 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 22 H C 1.923 177.159 175.328 -0.153 0.000 1.097 22 H CA 2.158 58.156 56.048 -0.084 0.000 1.285 22 H CB -0.052 29.666 29.762 -0.073 0.000 1.368 22 H HN 0.454 nan 8.280 nan 0.000 0.495 23 E N 0.372 120.319 120.200 -0.422 0.000 2.072 23 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 23 E C 2.673 179.083 176.600 -0.317 0.000 0.985 23 E CA 1.043 57.188 56.400 -0.426 0.000 0.801 23 E CB -0.339 29.208 29.700 -0.255 0.000 0.750 23 E HN 0.520 nan 8.360 nan 0.000 0.452 24 L N 0.533 121.623 121.223 -0.222 0.000 2.046 24 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 24 L C 2.531 179.303 176.870 -0.163 0.000 1.077 24 L CA 1.320 56.060 54.840 -0.167 0.000 0.747 24 L CB -0.447 41.536 42.059 -0.126 0.000 0.896 24 L HN 0.068 nan 8.230 nan 0.000 0.432 25 A N 0.988 123.706 122.820 -0.170 0.000 1.897 25 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 25 A C 2.239 179.688 177.584 -0.225 0.000 1.181 25 A CA 1.769 53.737 52.037 -0.115 0.000 0.620 25 A CB -0.377 18.619 19.000 -0.007 0.000 0.821 25 A HN 0.497 nan 8.150 nan 0.000 0.443 26 K N -0.455 119.608 120.400 -0.561 0.000 2.365 26 K HA 0.011 4.331 4.320 -0.000 0.000 0.199 26 K C 1.534 177.908 176.600 -0.375 0.000 1.045 26 K CA 1.119 56.878 56.287 -0.881 0.000 0.962 26 K CB -0.131 31.489 32.500 -1.467 0.000 0.759 26 K HN 0.315 nan 8.250 nan 0.000 0.469 27 R N -0.064 120.278 120.500 -0.264 0.000 2.310 27 R HA 0.109 4.449 4.340 -0.000 0.000 0.202 27 R C 0.617 176.863 176.300 -0.089 0.000 0.933 27 R CA 0.550 56.560 56.100 -0.150 0.000 1.054 27 R CB 0.214 30.430 30.300 -0.139 0.000 0.985 27 R HN 0.616 nan 8.270 nan 0.000 0.489 28 G N 0.429 109.184 108.800 -0.075 0.000 2.217 28 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 28 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 28 G C -0.013 174.874 174.900 -0.022 0.000 0.990 28 G CA -0.266 44.818 45.100 -0.026 0.000 0.627 28 G HN 0.233 nan 8.290 nan 0.000 0.522 29 E N 1.281 121.455 120.200 -0.043 0.000 2.374 29 E HA 0.432 4.782 4.350 -0.000 0.000 0.260 29 E C 0.642 177.230 176.600 -0.021 0.000 1.101 29 E CA 0.113 56.492 56.400 -0.034 0.000 0.907 29 E CB 0.748 30.415 29.700 -0.054 0.000 1.014 29 E HN 0.802 nan 8.360 nan 0.000 0.427 30 E N -0.212 119.982 120.200 -0.010 0.000 2.109 30 E HA 0.452 4.802 4.350 -0.000 0.000 0.278 30 E C -0.941 175.658 176.600 -0.002 0.000 0.954 30 E CA -0.734 55.667 56.400 0.001 0.000 0.779 30 E CB 1.048 30.755 29.700 0.010 0.000 1.093 30 E HN 0.029 nan 8.360 nan 0.000 0.401 31 V N 2.294 122.208 119.914 -0.000 0.000 2.656 31 V HA 0.606 4.726 4.120 -0.000 0.000 0.307 31 V C -0.125 175.973 176.094 0.008 0.000 1.051 31 V CA -0.747 61.551 62.300 -0.004 0.000 0.893 31 V CB 1.682 33.495 31.823 -0.017 0.000 0.999 31 V HN 0.850 nan 8.190 nan 0.000 0.426 32 T N 1.788 116.348 114.554 0.009 0.000 2.812 32 T HA 0.672 5.022 4.350 -0.000 0.000 0.282 32 T C -0.535 174.169 174.700 0.007 0.000 0.990 32 T CA -0.498 61.608 62.100 0.011 0.000 0.960 32 T CB 1.469 70.345 68.868 0.013 0.000 0.948 32 T HN 1.246 nan 8.240 nan 0.000 0.438 33 V N 3.719 123.635 119.914 0.003 0.000 2.644 33 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 33 V C -0.460 175.625 176.094 -0.014 0.000 1.053 33 V CA -0.769 61.528 62.300 -0.005 0.000 0.987 33 V CB 0.701 32.520 31.823 -0.008 0.000 1.006 33 V HN 0.940 nan 8.190 nan 0.000 0.472 34 I N 3.738 124.292 120.570 -0.027 0.000 2.411 34 I HA 0.545 4.715 4.170 -0.000 0.000 0.284 34 I C -0.631 175.435 176.117 -0.085 0.000 1.012 34 I CA -0.328 60.943 61.300 -0.049 0.000 1.119 34 I CB 1.637 39.609 38.000 -0.047 0.000 1.261 34 I HN 0.819 nan 8.210 nan 0.000 0.448 35 E N 6.306 126.438 120.200 -0.113 0.000 2.187 35 E HA 0.284 4.634 4.350 -0.000 0.000 0.268 35 E C 0.431 176.882 176.600 -0.248 0.000 0.896 35 E CA -0.787 55.503 56.400 -0.182 0.000 0.766 35 E CB 1.506 31.104 29.700 -0.170 0.000 1.142 35 E HN 0.561 nan 8.360 nan 0.000 0.408 36 K N 3.430 123.642 120.400 -0.313 0.000 2.296 36 K HA 0.139 4.459 4.320 -0.000 0.000 0.200 36 K C 0.905 177.253 176.600 -0.420 0.000 1.048 36 K CA 0.388 56.491 56.287 -0.306 0.000 0.966 36 K CB 0.606 32.924 32.500 -0.304 0.000 0.754 36 K HN 0.287 nan 8.250 nan 0.000 0.466 37 R N -0.034 120.124 120.500 -0.570 0.000 2.366 37 R HA 0.338 4.677 4.340 -0.000 0.000 0.113 37 R C -0.268 175.438 176.300 -0.990 0.000 1.519 37 R CA -0.564 55.026 56.100 -0.850 0.000 1.310 37 R CB 0.149 30.119 30.300 -0.551 0.000 1.109 37 R HN 0.139 nan 8.270 nan 0.000 0.432 38 F N 0.251 119.867 119.950 -0.556 0.000 2.523 38 F HA 0.534 5.061 4.527 -0.000 0.000 0.329 38 F C -0.120 175.614 175.800 -0.110 0.000 1.061 38 F CA -1.558 56.278 58.000 -0.273 0.000 0.967 38 F CB 0.562 39.527 39.000 -0.059 0.000 1.218 38 F HN -0.044 nan 8.300 nan 0.000 0.480 39 I N 2.632 123.302 120.570 0.167 0.000 2.828 39 I HA 0.114 4.284 4.170 -0.000 0.000 0.292 39 I C 1.349 177.636 176.117 0.284 0.000 1.206 39 I CA 1.173 62.553 61.300 0.133 0.000 1.420 39 I CB -0.654 37.422 38.000 0.127 0.000 1.368 39 I HN 1.096 nan 8.210 nan 0.000 0.556 40 G N 4.517 113.404 108.800 0.145 0.000 2.176 40 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 40 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 40 G C 0.439 175.461 174.900 0.203 0.000 0.979 40 G CA 0.373 45.666 45.100 0.322 0.000 0.641 40 G HN 0.785 nan 8.290 nan 0.000 0.530 41 S N -0.094 115.298 115.700 -0.513 0.000 2.617 41 S HA 0.741 5.211 4.470 -0.000 0.000 0.255 41 S C 1.369 175.832 174.600 -0.229 0.000 1.318 41 S CA 0.761 58.447 58.200 -0.858 0.000 0.978 41 S CB 1.494 63.698 63.200 -1.660 0.000 0.961 41 S HN 2.452 nan 8.310 nan 0.000 0.582 42 G N 0.347 109.097 108.800 -0.083 0.000 2.615 42 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 42 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 42 G C 0.672 175.703 174.900 0.220 0.000 1.339 42 G CA 0.009 45.224 45.100 0.192 0.000 0.884 42 G HN 0.975 nan 8.290 nan 0.000 0.559 43 S N -0.401 115.459 115.700 0.268 0.000 2.370 43 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 43 S C 2.615 177.339 174.600 0.207 0.000 1.033 43 S CA 2.564 60.898 58.200 0.224 0.000 1.011 43 S CB -0.644 62.714 63.200 0.262 0.000 0.852 43 S HN 0.975 nan 8.310 nan 0.000 0.457 44 T N 1.305 115.984 114.554 0.208 0.000 2.721 44 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 44 T C 1.340 176.155 174.700 0.191 0.000 1.038 44 T CA 1.272 63.479 62.100 0.178 0.000 1.145 44 T CB -0.416 68.582 68.868 0.217 0.000 0.858 44 T HN 0.412 nan 8.240 nan 0.000 0.459 45 F N 1.308 121.299 119.950 0.068 0.000 2.558 45 F HA 0.144 4.670 4.527 -0.000 0.000 0.298 45 F C 2.055 177.840 175.800 -0.025 0.000 1.119 45 F CA 0.585 58.589 58.000 0.006 0.000 1.451 45 F CB 0.099 39.073 39.000 -0.043 0.000 1.091 45 F HN -0.080 nan 8.300 nan 0.000 0.563 46 R N -1.471 119.117 120.500 0.146 0.000 2.397 46 R HA 0.150 4.490 4.340 -0.000 0.000 0.241 46 R C 0.263 176.770 176.300 0.345 0.000 0.914 46 R CA -0.115 56.125 56.100 0.234 0.000 1.071 46 R CB -0.144 30.349 30.300 0.320 0.000 1.116 46 R HN 0.187 nan 8.270 nan 0.000 0.524 47 C N 0.821 120.213 119.300 0.154 0.000 2.657 47 C HA 0.504 4.964 4.460 -0.000 0.000 0.404 47 C C 1.645 176.696 174.990 0.101 0.000 1.291 47 C CA -0.490 58.590 59.018 0.103 0.000 2.218 47 C CB -0.082 27.613 27.740 -0.075 0.000 2.687 47 C HN 0.655 nan 8.230 nan 0.000 0.634 48 G N 2.158 111.035 108.800 0.129 0.000 2.486 48 G HA2 0.377 4.337 3.960 -0.000 0.000 0.272 48 G HA3 0.377 4.337 3.960 -0.000 0.000 0.272 48 G C 0.593 175.490 174.900 -0.005 0.000 1.426 48 G CA 0.587 45.775 45.100 0.146 0.000 1.058 48 G HN 1.071 nan 8.290 nan 0.000 0.531 49 T N -2.598 111.985 114.554 0.049 0.000 3.275 49 T HA 0.512 4.862 4.350 -0.000 0.000 0.265 49 T C 1.194 176.037 174.700 0.237 0.000 0.978 49 T CA 0.730 62.848 62.100 0.029 0.000 0.923 49 T CB -0.346 68.483 68.868 -0.065 0.000 1.126 49 T HN 2.024 nan 8.240 nan 0.000 0.538 50 G N 1.981 110.999 108.800 0.363 0.000 2.574 50 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.282 50 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.282 50 G C -0.517 174.614 174.900 0.386 0.000 1.257 50 G CA 0.069 45.426 45.100 0.429 0.000 0.956 50 G HN 0.768 nan 8.290 nan 0.000 0.560 51 I N 0.243 121.009 120.570 0.325 0.000 2.607 51 I HA 0.609 4.779 4.170 -0.000 0.000 0.290 51 I C 0.079 176.191 176.117 -0.009 0.000 1.129 51 I CA -0.659 60.668 61.300 0.045 0.000 1.042 51 I CB 2.253 40.100 38.000 -0.254 0.000 1.242 51 I HN 0.709 nan 8.210 nan 0.000 0.421 52 R N 4.106 124.545 120.500 -0.102 0.000 2.626 52 R HA 0.424 4.764 4.340 -0.000 0.000 0.274 52 R C -0.832 175.500 176.300 0.054 0.000 1.031 52 R CA -0.383 55.516 56.100 -0.334 0.000 0.898 52 R CB 2.293 32.128 30.300 -0.774 0.000 1.222 52 R HN 0.698 nan 8.270 nan 0.000 0.455 53 Q N 0.960 120.780 119.800 0.033 0.000 2.217 53 Q HA 0.156 4.496 4.340 -0.000 0.000 0.217 53 Q C -0.338 175.789 176.000 0.213 0.000 0.844 53 Q CA 0.089 55.989 55.803 0.162 0.000 0.957 53 Q CB 1.185 29.969 28.738 0.076 0.000 1.127 53 Q HN 0.412 nan 8.270 nan 0.000 0.503 54 Q N 0.916 120.754 119.800 0.063 0.000 2.837 54 Q HA 0.185 4.525 4.340 -0.000 0.000 0.235 54 Q C -0.982 174.889 176.000 -0.214 0.000 1.348 54 Q CA 0.149 55.933 55.803 -0.032 0.000 0.990 54 Q CB 0.069 28.804 28.738 -0.005 0.000 1.570 54 Q HN 0.104 nan 8.270 nan 0.000 0.575 55 F N -0.055 119.825 119.950 -0.117 0.000 2.611 55 F HA 0.359 4.885 4.527 -0.000 0.000 0.374 55 F C 1.123 176.831 175.800 -0.153 0.000 1.110 55 F CA -0.986 56.934 58.000 -0.133 0.000 1.090 55 F CB 1.020 39.939 39.000 -0.136 0.000 1.388 55 F HN 0.213 nan 8.300 nan 0.000 0.501 56 N N 0.581 119.313 118.700 0.052 0.000 2.291 56 N HA 0.118 4.858 4.740 -0.000 0.000 0.244 56 N C -1.552 173.918 175.510 -0.066 0.000 1.216 56 N CA 0.060 53.075 53.050 -0.057 0.000 0.879 56 N CB 0.281 38.709 38.487 -0.099 0.000 1.167 56 N HN 0.657 nan 8.380 nan 0.000 0.515 57 D N -1.542 118.786 120.400 -0.120 0.000 2.623 57 D HA 0.023 4.663 4.640 -0.000 0.000 0.241 57 D C 0.405 176.425 176.300 -0.466 0.000 1.241 57 D CA -0.464 53.358 54.000 -0.296 0.000 0.788 57 D CB 1.803 42.363 40.800 -0.401 0.000 1.413 57 D HN -0.077 nan 8.370 nan 0.000 0.429 58 E N 1.018 120.834 120.200 -0.640 0.000 2.038 58 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 58 E C 1.899 177.996 176.600 -0.839 0.000 1.000 58 E CA 1.718 57.560 56.400 -0.930 0.000 0.803 58 E CB -0.201 28.857 29.700 -1.071 0.000 0.750 58 E HN 0.512 nan 8.360 nan 0.000 0.448 59 A N 1.492 123.771 122.820 -0.901 0.000 1.865 59 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 59 A C 2.074 179.369 177.584 -0.481 0.000 1.191 59 A CA 1.896 53.501 52.037 -0.720 0.000 0.623 59 A CB -0.883 17.532 19.000 -0.976 0.000 0.826 59 A HN 0.353 nan 8.150 nan 0.000 0.444 60 N N -0.022 118.373 118.700 -0.508 0.000 2.166 60 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 60 N C 1.723 176.997 175.510 -0.393 0.000 1.019 60 N CA 1.580 54.396 53.050 -0.391 0.000 0.856 60 N CB -0.457 37.770 38.487 -0.434 0.000 0.993 60 N HN 0.282 nan 8.380 nan 0.000 0.426 61 V N 2.120 121.860 119.914 -0.290 0.000 2.358 61 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 61 V C 2.360 178.370 176.094 -0.139 0.000 1.047 61 V CA 1.342 63.553 62.300 -0.148 0.000 1.035 61 V CB -0.252 31.521 31.823 -0.084 0.000 0.658 61 V HN 0.298 nan 8.190 nan 0.000 0.452 62 R N -0.251 120.116 120.500 -0.221 0.000 2.066 62 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 62 R C 2.255 178.494 176.300 -0.102 0.000 1.131 62 R CA 1.384 57.398 56.100 -0.144 0.000 0.955 62 R CB -0.902 29.278 30.300 -0.200 0.000 0.851 62 R HN 0.414 nan 8.270 nan 0.000 0.432 63 V N 1.607 121.448 119.914 -0.123 0.000 2.287 63 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 63 V C 2.481 178.516 176.094 -0.099 0.000 1.053 63 V CA 1.670 63.919 62.300 -0.084 0.000 1.027 63 V CB -0.374 31.427 31.823 -0.038 0.000 0.646 63 V HN 0.236 nan 8.190 nan 0.000 0.447 64 M N -0.576 118.939 119.600 -0.142 0.000 2.200 64 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 64 M C 2.109 178.408 176.300 -0.002 0.000 1.066 64 M CA 1.426 56.675 55.300 -0.085 0.000 1.127 64 M CB -1.221 31.307 32.600 -0.120 0.000 1.379 64 M HN 0.313 nan 8.290 nan 0.000 0.420 65 K N 0.185 120.582 120.400 -0.006 0.000 2.009 65 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 65 K C 2.193 178.807 176.600 0.023 0.000 1.049 65 K CA 1.723 58.025 56.287 0.025 0.000 0.929 65 K CB -0.075 32.440 32.500 0.026 0.000 0.714 65 K HN 0.027 nan 8.250 nan 0.000 0.440 66 R N 0.857 121.354 120.500 -0.005 0.000 2.073 66 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 66 R C 2.346 178.635 176.300 -0.018 0.000 1.134 66 R CA 2.122 58.214 56.100 -0.014 0.000 0.952 66 R CB -1.076 29.206 30.300 -0.031 0.000 0.850 66 R HN 0.135 nan 8.270 nan 0.000 0.433 67 S N -0.768 114.915 115.700 -0.029 0.000 2.365 67 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 67 S C 1.878 176.506 174.600 0.047 0.000 1.039 67 S CA 1.574 59.740 58.200 -0.055 0.000 1.033 67 S CB -0.385 62.800 63.200 -0.024 0.000 0.887 67 S HN 0.222 nan 8.310 nan 0.000 0.447 68 V N 1.520 121.532 119.914 0.164 0.000 2.392 68 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 68 V C 2.293 178.510 176.094 0.205 0.000 1.059 68 V CA 2.084 64.535 62.300 0.251 0.000 1.051 68 V CB -0.807 31.152 31.823 0.226 0.000 0.658 68 V HN 0.523 nan 8.190 nan 0.000 0.455 69 E N 0.010 120.272 120.200 0.105 0.000 2.077 69 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 69 E C 2.186 178.798 176.600 0.021 0.000 0.989 69 E CA 1.272 57.710 56.400 0.063 0.000 0.800 69 E CB -0.205 29.505 29.700 0.017 0.000 0.746 69 E HN 0.523 nan 8.360 nan 0.000 0.452 70 L N -0.879 120.332 121.223 -0.021 0.000 2.156 70 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 70 L C 2.115 179.005 176.870 0.033 0.000 1.095 70 L CA 0.865 55.678 54.840 -0.047 0.000 0.770 70 L CB -0.375 41.666 42.059 -0.031 0.000 0.914 70 L HN 0.271 nan 8.230 nan 0.000 0.439 71 W N 0.704 122.018 121.300 0.024 0.000 2.355 71 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 71 W C 2.716 179.257 176.519 0.037 0.000 1.206 71 W CA 0.774 58.054 57.345 -0.108 0.000 1.284 71 W CB -0.094 28.893 29.460 -0.788 0.000 1.145 71 W HN -0.047 nan 8.180 nan 0.000 0.502 72 K N 0.592 121.226 120.400 0.389 0.000 2.032 72 K HA -0.247 4.072 4.320 -0.000 0.000 0.209 72 K C 1.997 178.640 176.600 0.072 0.000 1.048 72 K CA 1.697 58.181 56.287 0.328 0.000 0.927 72 K CB -0.439 32.205 32.500 0.241 0.000 0.712 72 K HN 0.125 nan 8.250 nan 0.000 0.441 73 K N 0.273 120.638 120.400 -0.058 0.000 1.985 73 K HA -0.174 4.145 4.320 -0.000 0.000 0.210 73 K C 2.082 178.468 176.600 -0.357 0.000 1.047 73 K CA 1.600 57.730 56.287 -0.261 0.000 0.932 73 K CB -0.219 32.014 32.500 -0.445 0.000 0.716 73 K HN 0.154 nan 8.250 nan 0.000 0.439 74 Y N 0.611 120.785 120.300 -0.210 0.000 2.314 74 Y HA -0.146 4.404 4.550 -0.000 0.000 0.293 74 Y C 2.926 178.430 175.900 -0.661 0.000 1.129 74 Y CA 0.945 58.762 58.100 -0.471 0.000 1.201 74 Y CB -0.148 38.175 38.460 -0.229 0.000 0.999 74 Y HN 0.227 nan 8.280 nan 0.000 0.541 75 S N 0.455 115.844 115.700 -0.519 0.000 2.368 75 S HA -0.284 4.186 4.470 -0.000 0.000 0.226 75 S C 2.046 176.282 174.600 -0.606 0.000 1.044 75 S CA 2.125 59.693 58.200 -1.054 0.000 1.062 75 S CB -0.360 62.715 63.200 -0.208 0.000 0.931 75 S HN 0.705 nan 8.310 nan 0.000 0.440 76 E N -0.094 119.932 120.200 -0.291 0.000 2.190 76 E HA -0.031 4.318 4.350 -0.000 0.000 0.191 76 E C 2.032 178.547 176.600 -0.141 0.000 0.978 76 E CA 0.794 57.089 56.400 -0.175 0.000 0.839 76 E CB -0.545 29.093 29.700 -0.104 0.000 0.787 76 E HN 0.689 nan 8.360 nan 0.000 0.473 77 E N 0.067 120.152 120.200 -0.192 0.000 2.150 77 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 77 E C 0.952 177.607 176.600 0.092 0.000 0.985 77 E CA 0.959 57.288 56.400 -0.118 0.000 0.814 77 E CB 0.062 29.613 29.700 -0.249 0.000 0.752 77 E HN 0.521 nan 8.360 nan 0.000 0.466 78 Y N -1.572 118.710 120.300 -0.030 0.000 2.481 78 Y HA 0.268 4.818 4.550 -0.000 0.000 0.247 78 Y C 1.009 176.908 175.900 -0.001 0.000 1.151 78 Y CA -0.297 57.810 58.100 0.012 0.000 1.238 78 Y CB 1.520 40.020 38.460 0.067 0.000 1.179 78 Y HN 0.087 nan 8.280 nan 0.000 0.524 79 G N 2.039 110.857 108.800 0.030 0.000 2.289 79 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.280 79 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.280 79 G C -0.050 174.897 174.900 0.078 0.000 1.089 79 G CA 0.566 45.671 45.100 0.008 0.000 0.939 79 G HN 0.602 nan 8.290 nan 0.000 0.499 80 F N -0.983 119.019 119.950 0.088 0.000 2.728 80 F HA 0.634 5.161 4.527 -0.000 0.000 0.314 80 F C 0.657 176.533 175.800 0.127 0.000 1.094 80 F CA -0.506 57.553 58.000 0.098 0.000 1.217 80 F CB -0.026 39.031 39.000 0.095 0.000 1.056 80 F HN 1.220 nan 8.300 nan 0.000 0.577 81 S N 1.058 116.798 115.700 0.067 0.000 3.027 81 S HA -0.105 4.364 4.470 -0.000 0.000 0.809 81 S C -1.156 173.652 174.600 0.348 0.000 0.729 81 S CA -0.107 58.150 58.200 0.095 0.000 1.515 81 S CB -1.829 61.345 63.200 -0.043 0.000 1.062 81 S HN 1.155 nan 8.310 nan 0.000 0.682 82 F N 6.601 126.605 119.950 0.089 0.000 2.902 82 F HA 0.626 5.153 4.527 -0.000 0.000 0.368 82 F C -0.869 175.005 175.800 0.122 0.000 1.202 82 F CA -1.053 57.060 58.000 0.188 0.000 1.109 82 F CB 0.922 40.051 39.000 0.215 0.000 1.418 82 F HN 0.368 nan 8.300 nan 0.000 0.527 83 K N 5.029 125.402 120.400 -0.045 0.000 2.312 83 K HA 0.209 4.529 4.320 -0.000 0.000 0.287 83 K C -0.184 176.208 176.600 -0.348 0.000 1.062 83 K CA -0.105 56.077 56.287 -0.176 0.000 0.934 83 K CB 0.995 33.549 32.500 0.091 0.000 1.027 83 K HN 0.730 nan 8.250 nan 0.000 0.478 84 Q N 1.675 121.201 119.800 -0.458 0.000 2.844 84 Q HA 0.026 4.366 4.340 -0.000 0.000 0.235 84 Q C 0.381 176.335 176.000 -0.076 0.000 1.336 84 Q CA -0.048 55.565 55.803 -0.318 0.000 1.026 84 Q CB 0.000 28.552 28.738 -0.311 0.000 1.513 84 Q HN 0.647 nan 8.270 nan 0.000 0.577 85 T N -2.468 112.097 114.554 0.017 0.000 3.086 85 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 85 T C 0.883 175.698 174.700 0.192 0.000 1.074 85 T CA 0.122 62.291 62.100 0.115 0.000 0.988 85 T CB 0.356 69.299 68.868 0.125 0.000 0.988 85 T HN 0.605 nan 8.240 nan 0.000 0.530 86 G N 0.239 109.075 108.800 0.059 0.000 2.756 86 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.678 86 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.678 86 G C -1.179 173.793 174.900 0.120 0.000 1.349 86 G CA -0.901 44.116 45.100 -0.139 0.000 0.847 86 G HN 0.464 nan 8.290 nan 0.000 0.548 87 Y N -1.146 119.067 120.300 -0.144 0.000 2.425 87 Y HA 0.652 5.202 4.550 -0.000 0.000 0.344 87 Y C -0.074 175.890 175.900 0.106 0.000 0.969 87 Y CA -0.986 57.096 58.100 -0.030 0.000 1.052 87 Y CB 2.147 40.579 38.460 -0.048 0.000 1.215 87 Y HN 0.695 nan 8.280 nan 0.000 0.451 88 L N 5.263 126.561 121.223 0.125 0.000 2.377 88 L HA 0.499 4.839 4.340 -0.000 0.000 0.270 88 L C -1.859 174.975 176.870 -0.060 0.000 0.991 88 L CA -0.355 54.607 54.840 0.204 0.000 0.851 88 L CB 0.201 42.363 42.059 0.172 0.000 1.218 88 L HN 0.431 nan 8.230 nan 0.000 0.420 89 F N 5.507 125.456 119.950 -0.002 0.000 2.390 89 F HA 0.384 4.911 4.527 -0.000 0.000 0.361 89 F C 0.182 175.820 175.800 -0.269 0.000 1.124 89 F CA -0.336 57.549 58.000 -0.191 0.000 1.149 89 F CB 0.643 39.450 39.000 -0.320 0.000 1.160 89 F HN 0.223 nan 8.300 nan 0.000 0.501 90 L N 5.139 126.297 121.223 -0.108 0.000 2.367 90 L HA 0.248 4.588 4.340 -0.000 0.000 0.275 90 L C -0.587 176.061 176.870 -0.370 0.000 1.129 90 L CA -0.555 54.139 54.840 -0.242 0.000 0.839 90 L CB 0.342 42.269 42.059 -0.220 0.000 1.133 90 L HN 0.335 nan 8.230 nan 0.000 0.453 91 L N 3.803 124.732 121.223 -0.490 0.000 2.334 91 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 91 L C -0.113 176.444 176.870 -0.522 0.000 1.013 91 L CA -0.069 54.552 54.840 -0.365 0.000 0.816 91 L CB 1.246 43.172 42.059 -0.222 0.000 1.278 91 L HN 0.423 nan 8.230 nan 0.000 0.431 92 Y N -0.907 119.398 120.300 0.008 0.000 2.448 92 Y HA 0.241 4.790 4.550 -0.000 0.000 0.257 92 Y C -0.176 175.735 175.900 0.019 0.000 1.089 92 Y CA -0.862 57.244 58.100 0.009 0.000 1.245 92 Y CB 0.842 39.292 38.460 -0.017 0.000 1.282 92 Y HN 0.654 nan 8.280 nan 0.000 0.529 93 D N -2.645 117.856 120.400 0.168 0.000 2.615 93 D HA 0.188 4.828 4.640 -0.000 0.000 0.267 93 D C -0.291 176.067 176.300 0.096 0.000 1.236 93 D CA -0.603 53.467 54.000 0.116 0.000 0.839 93 D CB 0.638 41.504 40.800 0.110 0.000 1.380 93 D HN -0.271 nan 8.370 nan 0.000 0.433 94 D N -0.306 120.140 120.400 0.077 0.000 2.144 94 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 94 D C 1.501 177.850 176.300 0.081 0.000 0.984 94 D CA 0.929 54.970 54.000 0.069 0.000 0.834 94 D CB 0.028 40.861 40.800 0.054 0.000 0.955 94 D HN 0.401 nan 8.370 nan 0.000 0.465 95 E N 1.061 121.310 120.200 0.083 0.000 2.055 95 E HA -0.243 4.107 4.350 -0.000 0.000 0.209 95 E C 2.034 178.711 176.600 0.128 0.000 1.036 95 E CA 1.234 57.687 56.400 0.090 0.000 0.849 95 E CB -0.288 29.463 29.700 0.085 0.000 0.767 95 E HN 0.486 nan 8.360 nan 0.000 0.461 96 E N -0.122 120.179 120.200 0.168 0.000 2.077 96 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 96 E C 2.270 179.043 176.600 0.287 0.000 0.989 96 E CA 1.191 57.751 56.400 0.266 0.000 0.800 96 E CB 0.006 29.860 29.700 0.255 0.000 0.746 96 E HN 0.036 nan 8.360 nan 0.000 0.452 97 V N 1.816 121.832 119.914 0.170 0.000 2.255 97 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 97 V C 2.427 178.613 176.094 0.153 0.000 1.051 97 V CA 1.638 64.023 62.300 0.142 0.000 1.018 97 V CB -0.540 31.331 31.823 0.079 0.000 0.641 97 V HN 0.200 nan 8.190 nan 0.000 0.445 98 K N 0.258 120.727 120.400 0.115 0.000 2.044 98 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 98 K C 2.181 178.830 176.600 0.082 0.000 1.049 98 K CA 2.486 58.823 56.287 0.083 0.000 0.927 98 K CB -0.777 31.760 32.500 0.062 0.000 0.713 98 K HN 0.588 nan 8.250 nan 0.000 0.443 99 T N 0.622 115.236 114.554 0.099 0.000 2.684 99 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 99 T C 1.850 176.524 174.700 -0.044 0.000 1.036 99 T CA 1.581 63.696 62.100 0.026 0.000 1.148 99 T CB -0.347 68.541 68.868 0.033 0.000 0.863 99 T HN 0.138 nan 8.240 nan 0.000 0.436 100 F N 1.221 121.175 119.950 0.007 0.000 2.163 100 F HA 0.135 4.662 4.527 -0.000 0.000 0.297 100 F C 2.416 178.208 175.800 -0.014 0.000 1.094 100 F CA 0.742 58.731 58.000 -0.019 0.000 1.290 100 F CB -0.253 38.738 39.000 -0.014 0.000 1.017 100 F HN -0.022 nan 8.300 nan 0.000 0.483 101 K N -0.108 120.393 120.400 0.168 0.000 2.107 101 K HA -0.302 4.018 4.320 -0.000 0.000 0.211 101 K C 2.234 178.860 176.600 0.042 0.000 1.049 101 K CA 1.887 58.228 56.287 0.091 0.000 0.927 101 K CB -0.167 32.376 32.500 0.072 0.000 0.714 101 K HN 0.021 nan 8.250 nan 0.000 0.452 102 R N 1.073 121.582 120.500 0.015 0.000 2.073 102 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 102 R C 1.698 177.969 176.300 -0.049 0.000 1.120 102 R CA 1.600 57.689 56.100 -0.018 0.000 0.967 102 R CB -0.211 30.074 30.300 -0.026 0.000 0.862 102 R HN 0.197 nan 8.270 nan 0.000 0.436 103 N N 0.427 119.059 118.700 -0.113 0.000 2.120 103 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 103 N C 1.761 177.232 175.510 -0.066 0.000 1.024 103 N CA 1.672 54.627 53.050 -0.157 0.000 0.852 103 N CB -0.189 38.070 38.487 -0.380 0.000 1.003 103 N HN 0.293 nan 8.380 nan 0.000 0.424 104 I N 1.190 121.753 120.570 -0.013 0.000 2.252 104 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 104 I C 2.422 178.551 176.117 0.019 0.000 1.102 104 I CA 0.951 62.267 61.300 0.027 0.000 1.385 104 I CB -0.212 37.829 38.000 0.068 0.000 1.064 104 I HN 0.178 nan 8.210 nan 0.000 0.414 105 E N 1.238 121.445 120.200 0.011 0.000 2.070 105 E HA -0.300 4.049 4.350 -0.000 0.000 0.197 105 E C 2.190 178.791 176.600 0.002 0.000 1.004 105 E CA 2.103 58.503 56.400 0.001 0.000 0.805 105 E CB -0.141 29.558 29.700 -0.002 0.000 0.744 105 E HN 0.536 nan 8.360 nan 0.000 0.451 106 I N 0.037 120.622 120.570 0.025 0.000 2.315 106 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 106 I C 2.134 178.352 176.117 0.168 0.000 1.117 106 I CA 1.379 62.736 61.300 0.096 0.000 1.404 106 I CB -0.257 37.799 38.000 0.094 0.000 1.071 106 I HN 0.109 nan 8.210 nan 0.000 0.419 107 Q N 1.039 120.895 119.800 0.093 0.000 2.045 107 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 107 Q C 2.115 178.167 176.000 0.086 0.000 0.991 107 Q CA 2.722 58.584 55.803 0.098 0.000 0.851 107 Q CB -0.440 28.326 28.738 0.048 0.000 0.911 107 Q HN 0.709 nan 8.270 nan 0.000 0.418 108 N N -0.016 118.701 118.700 0.029 0.000 2.043 108 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 108 N C 1.515 176.978 175.510 -0.079 0.000 1.037 108 N CA 1.070 54.113 53.050 -0.012 0.000 0.851 108 N CB -0.011 38.464 38.487 -0.020 0.000 1.027 108 N HN 0.087 nan 8.380 nan 0.000 0.422 109 K N 0.548 120.842 120.400 -0.177 0.000 2.144 109 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 109 K C 0.900 177.132 176.600 -0.614 0.000 1.047 109 K CA 1.325 57.330 56.287 -0.469 0.000 0.927 109 K CB -0.494 31.554 32.500 -0.754 0.000 0.716 109 K HN 0.319 nan 8.250 nan 0.000 0.454 110 F N -0.124 119.803 119.950 -0.039 0.000 2.668 110 F HA 0.268 4.795 4.527 -0.000 0.000 0.297 110 F C 1.190 176.971 175.800 -0.032 0.000 1.124 110 F CA 0.145 58.120 58.000 -0.043 0.000 1.353 110 F CB 0.308 39.271 39.000 -0.062 0.000 0.992 110 F HN 0.201 nan 8.300 nan 0.000 0.524 111 G N 0.361 109.192 108.800 0.051 0.000 2.137 111 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 111 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 111 G C -0.295 174.630 174.900 0.043 0.000 1.002 111 G CA -0.044 45.077 45.100 0.035 0.000 0.702 111 G HN 0.159 nan 8.290 nan 0.000 0.515 112 V N 2.312 122.258 119.914 0.052 0.000 2.294 112 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 112 V C -1.500 174.606 176.094 0.021 0.000 1.027 112 V CA -1.210 61.113 62.300 0.039 0.000 0.823 112 V CB 1.684 33.540 31.823 0.054 0.000 1.030 112 V HN 0.203 nan 8.190 nan 0.000 0.457 113 P HA 0.147 nan 4.420 nan 0.000 0.220 113 P C 0.188 177.485 177.300 -0.005 0.000 1.806 113 P CA -0.135 62.967 63.100 0.004 0.000 0.976 113 P CB -0.326 31.376 31.700 0.003 0.000 1.952 114 T N 1.820 116.377 114.554 0.005 0.000 2.907 114 T HA 0.214 4.564 4.350 -0.000 0.000 0.298 114 T C 0.450 175.184 174.700 0.058 0.000 1.017 114 T CA -0.123 61.985 62.100 0.013 0.000 1.118 114 T CB 0.944 69.833 68.868 0.035 0.000 0.948 114 T HN 0.196 nan 8.240 nan 0.000 0.531 115 K N 1.943 122.406 120.400 0.105 0.000 2.207 115 K HA 0.463 4.783 4.320 -0.000 0.000 0.255 115 K C -0.673 176.026 176.600 0.165 0.000 0.941 115 K CA -0.912 55.460 56.287 0.142 0.000 0.825 115 K CB 1.934 34.549 32.500 0.191 0.000 1.119 115 K HN 0.403 nan 8.250 nan 0.000 0.430 116 L N 5.292 126.589 121.223 0.123 0.000 2.360 116 L HA 0.347 4.686 4.340 -0.000 0.000 0.276 116 L C -0.196 176.731 176.870 0.095 0.000 1.121 116 L CA -0.176 54.728 54.840 0.107 0.000 0.845 116 L CB 0.237 42.345 42.059 0.082 0.000 1.143 116 L HN 0.676 nan 8.230 nan 0.000 0.452 117 I N 0.560 121.179 120.570 0.082 0.000 3.206 117 I HA 0.485 4.655 4.170 -0.000 0.000 0.313 117 I C -0.062 176.050 176.117 -0.008 0.000 1.103 117 I CA -0.725 60.599 61.300 0.041 0.000 0.985 117 I CB 2.152 40.172 38.000 0.034 0.000 1.240 117 I HN 0.269 nan 8.210 nan 0.000 0.464 118 T N 2.762 117.298 114.554 -0.030 0.000 2.910 118 T HA 0.291 4.641 4.350 -0.000 0.000 0.293 118 T C -1.807 172.850 174.700 -0.071 0.000 1.015 118 T CA -1.052 61.021 62.100 -0.044 0.000 1.094 118 T CB 1.453 70.298 68.868 -0.038 0.000 0.968 118 T HN 0.512 nan 8.240 nan 0.000 0.521 119 P HA -0.205 nan 4.420 nan 0.000 0.216 119 P C 1.567 178.818 177.300 -0.082 0.000 1.167 119 P CA 1.227 64.280 63.100 -0.079 0.000 0.914 119 P CB 0.145 31.810 31.700 -0.059 0.000 0.793 120 E N 0.243 120.402 120.200 -0.068 0.000 2.153 120 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 120 E C 1.805 178.346 176.600 -0.098 0.000 0.988 120 E CA 1.339 57.696 56.400 -0.072 0.000 0.811 120 E CB -1.085 28.583 29.700 -0.053 0.000 0.746 120 E HN 0.431 nan 8.360 nan 0.000 0.466 121 E N 1.427 121.561 120.200 -0.110 0.000 2.051 121 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 121 E C 2.199 178.660 176.600 -0.232 0.000 0.991 121 E CA 1.247 57.552 56.400 -0.158 0.000 0.799 121 E CB -0.241 29.371 29.700 -0.147 0.000 0.748 121 E HN 0.351 nan 8.360 nan 0.000 0.449 122 A N 1.632 124.325 122.820 -0.211 0.000 1.948 122 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 122 A C 2.069 179.531 177.584 -0.202 0.000 1.177 122 A CA 1.816 53.714 52.037 -0.232 0.000 0.636 122 A CB -0.436 18.469 19.000 -0.159 0.000 0.815 122 A HN 0.076 nan 8.150 nan 0.000 0.449 123 K N -0.481 119.829 120.400 -0.150 0.000 2.296 123 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 123 K C 1.757 178.282 176.600 -0.125 0.000 1.048 123 K CA 0.914 57.128 56.287 -0.120 0.000 0.966 123 K CB -0.067 32.380 32.500 -0.087 0.000 0.754 123 K HN 0.659 nan 8.250 nan 0.000 0.466 124 E N 0.798 120.911 120.200 -0.147 0.000 2.007 124 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 124 E C 0.420 176.926 176.600 -0.157 0.000 0.999 124 E CA 0.785 57.103 56.400 -0.137 0.000 0.811 124 E CB -0.166 29.450 29.700 -0.141 0.000 0.762 124 E HN 0.256 nan 8.360 nan 0.000 0.450 125 I N 1.637 122.063 120.570 -0.240 0.000 2.845 125 I HA -0.166 4.003 4.170 -0.000 0.000 0.296 125 I C 0.331 176.337 176.117 -0.185 0.000 1.216 125 I CA -0.044 61.100 61.300 -0.259 0.000 1.438 125 I CB 0.115 37.812 38.000 -0.505 0.000 1.342 125 I HN -0.007 nan 8.210 nan 0.000 0.577 126 V N 4.897 124.737 119.914 -0.125 0.000 6.029 126 V HA -0.181 3.939 4.120 -0.000 0.000 0.242 126 V C -1.590 174.448 176.094 -0.093 0.000 0.637 126 V CA 0.127 62.367 62.300 -0.100 0.000 0.603 126 V CB -1.660 30.099 31.823 -0.106 0.000 0.423 126 V HN 0.799 nan 8.190 nan 0.000 0.520 127 P HA -0.105 nan 4.420 nan 0.000 0.219 127 P C 1.557 178.820 177.300 -0.061 0.000 1.146 127 P CA 1.286 64.345 63.100 -0.068 0.000 0.808 127 P CB 0.160 31.827 31.700 -0.055 0.000 0.779 128 L N -2.248 118.939 121.223 -0.061 0.000 2.599 128 L HA 0.020 4.360 4.340 -0.000 0.000 0.230 128 L C 0.747 177.580 176.870 -0.061 0.000 1.141 128 L CA -0.471 54.335 54.840 -0.057 0.000 0.877 128 L CB -0.470 41.556 42.059 -0.056 0.000 1.009 128 L HN 0.020 nan 8.230 nan 0.000 0.447 129 L N 1.290 122.473 121.223 -0.067 0.000 2.559 129 L HA -0.066 4.274 4.340 -0.000 0.000 0.274 129 L C 0.401 177.244 176.870 -0.044 0.000 1.205 129 L CA 0.570 55.373 54.840 -0.062 0.000 0.907 129 L CB -0.055 41.960 42.059 -0.073 0.000 1.153 129 L HN -0.018 nan 8.230 nan 0.000 0.490 130 D N 3.837 124.219 120.400 -0.029 0.000 2.339 130 D HA 0.036 4.676 4.640 -0.000 0.000 0.256 130 D C 0.706 177.015 176.300 0.014 0.000 1.214 130 D CA 0.005 53.999 54.000 -0.010 0.000 0.877 130 D CB 0.720 41.514 40.800 -0.009 0.000 1.111 130 D HN 0.413 nan 8.370 nan 0.000 0.478 131 I N 2.770 123.342 120.570 0.003 0.000 3.956 131 I HA -0.075 4.094 4.170 -0.000 0.000 0.333 131 I C 2.105 178.237 176.117 0.025 0.000 1.302 131 I CA 0.377 61.677 61.300 -0.001 0.000 1.122 131 I CB -0.199 37.783 38.000 -0.030 0.000 1.013 131 I HN 0.447 nan 8.210 nan 0.000 0.405 132 S N 0.831 116.558 115.700 0.045 0.000 2.400 132 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 132 S C 1.431 176.083 174.600 0.087 0.000 1.025 132 S CA 1.534 59.767 58.200 0.054 0.000 0.993 132 S CB -0.475 62.755 63.200 0.049 0.000 0.808 132 S HN 0.721 nan 8.310 nan 0.000 0.478 133 E N 0.355 120.644 120.200 0.149 0.000 2.630 133 E HA 0.308 4.658 4.350 -0.000 0.000 0.218 133 E C -0.622 176.118 176.600 0.234 0.000 0.977 133 E CA -0.341 56.183 56.400 0.207 0.000 1.038 133 E CB 0.411 30.267 29.700 0.260 0.000 1.051 133 E HN 0.281 nan 8.360 nan 0.000 0.487 134 V N 3.226 123.179 119.914 0.065 0.000 2.488 134 V HA 0.087 4.207 4.120 -0.000 0.000 0.277 134 V C 1.266 177.290 176.094 -0.117 0.000 1.046 134 V CA -0.122 62.056 62.300 -0.203 0.000 0.986 134 V CB 0.793 32.478 31.823 -0.231 0.000 0.989 134 V HN 0.411 nan 8.190 nan 0.000 0.475 135 I N 1.774 122.261 120.570 -0.138 0.000 3.790 135 I HA 0.734 4.904 4.170 -0.000 0.000 0.305 135 I C 0.741 176.816 176.117 -0.069 0.000 1.253 135 I CA 0.466 61.730 61.300 -0.060 0.000 1.355 135 I CB 0.467 38.461 38.000 -0.010 0.000 1.137 135 I HN 0.586 nan 8.210 nan 0.000 0.435 136 A N 0.931 123.684 122.820 -0.112 0.000 2.557 136 A HA 0.913 5.233 4.320 -0.000 0.000 0.292 136 A C -1.525 175.978 177.584 -0.136 0.000 1.139 136 A CA -0.167 51.816 52.037 -0.089 0.000 0.665 136 A CB 1.027 20.001 19.000 -0.044 0.000 1.285 136 A HN 0.501 nan 8.150 nan 0.000 0.433 137 A N -0.351 122.419 122.820 -0.083 0.000 2.549 137 A HA 0.779 5.099 4.320 -0.000 0.000 0.297 137 A C -0.431 177.168 177.584 0.026 0.000 1.061 137 A CA 0.155 52.149 52.037 -0.072 0.000 0.690 137 A CB 1.397 20.364 19.000 -0.054 0.000 1.287 137 A HN 1.835 nan 8.150 nan 0.000 0.402 138 S N 1.976 117.701 115.700 0.043 0.000 2.452 138 S HA 0.548 5.018 4.470 -0.000 0.000 0.284 138 S C -0.810 174.011 174.600 0.368 0.000 1.171 138 S CA -0.331 57.972 58.200 0.172 0.000 1.064 138 S CB 0.170 63.435 63.200 0.108 0.000 0.967 138 S HN 0.748 nan 8.310 nan 0.000 0.484 139 W N 5.784 127.155 121.300 0.119 0.000 2.683 139 W HA 0.478 5.138 4.660 -0.000 0.000 0.329 139 W C -1.527 175.069 176.519 0.129 0.000 1.037 139 W CA -0.793 56.624 57.345 0.119 0.000 1.232 139 W CB 1.195 30.691 29.460 0.061 0.000 1.390 139 W HN 0.755 nan 8.180 nan 0.000 0.465 140 N N 6.810 125.123 118.700 -0.644 0.000 2.410 140 N HA 0.356 5.096 4.740 -0.000 0.000 0.287 140 N C -1.853 172.985 175.510 -1.120 0.000 1.044 140 N CA -1.475 51.149 53.050 -0.710 0.000 0.881 140 N CB 2.660 40.999 38.487 -0.246 0.000 1.405 140 N HN 0.073 nan 8.380 nan 0.000 0.490 141 P HA 0.008 nan 4.420 nan 0.000 0.236 141 P C 0.472 177.615 177.300 -0.262 0.000 1.177 141 P CA 0.805 63.529 63.100 -0.627 0.000 0.773 141 P CB 0.100 31.726 31.700 -0.122 0.000 0.878 142 T N -4.995 109.444 114.554 -0.192 0.000 3.086 142 T HA 0.114 4.463 4.350 -0.000 0.000 0.250 142 T C 0.451 175.167 174.700 0.027 0.000 1.074 142 T CA -0.339 61.730 62.100 -0.052 0.000 0.988 142 T CB -0.430 68.437 68.868 -0.002 0.000 0.988 142 T HN -0.092 nan 8.240 nan 0.000 0.530 143 D N 1.284 121.673 120.400 -0.019 0.000 2.344 143 D HA 0.615 5.255 4.640 -0.000 0.000 0.244 143 D C 0.605 177.015 176.300 0.183 0.000 1.134 143 D CA 0.174 54.234 54.000 0.100 0.000 0.930 143 D CB 1.441 42.281 40.800 0.068 0.000 1.175 143 D HN 0.470 nan 8.370 nan 0.000 0.437 144 G N -0.572 108.430 108.800 0.337 0.000 2.706 144 G HA2 0.622 4.582 3.960 -0.000 0.000 0.307 144 G HA3 0.622 4.582 3.960 -0.000 0.000 0.307 144 G C -1.562 173.572 174.900 0.391 0.000 1.307 144 G CA -0.881 44.414 45.100 0.325 0.000 0.790 144 G HN 0.464 nan 8.290 nan 0.000 0.503 145 K N -1.566 119.058 120.400 0.372 0.000 2.508 145 K HA 0.869 5.189 4.320 -0.000 0.000 0.260 145 K C -0.953 175.918 176.600 0.451 0.000 0.949 145 K CA -0.881 55.587 56.287 0.302 0.000 0.834 145 K CB 2.593 35.161 32.500 0.114 0.000 1.365 145 K HN 1.306 nan 8.250 nan 0.000 0.437 146 A N 0.947 123.976 122.820 0.349 0.000 2.606 146 A HA 0.423 4.743 4.320 -0.000 0.000 0.293 146 A C -1.964 175.785 177.584 0.276 0.000 1.082 146 A CA -0.796 51.535 52.037 0.490 0.000 0.685 146 A CB 1.735 20.977 19.000 0.403 0.000 1.284 146 A HN 0.883 nan 8.150 nan 0.000 0.408 147 D N 1.352 121.963 120.400 0.351 0.000 2.339 147 D HA 0.490 5.130 4.640 -0.000 0.000 0.241 147 D C -1.680 174.650 176.300 0.050 0.000 1.183 147 D CA -1.502 52.580 54.000 0.136 0.000 0.859 147 D CB 1.221 42.165 40.800 0.240 0.000 1.067 147 D HN 0.118 nan 8.370 nan 0.000 0.484 148 P HA -0.097 nan 4.420 nan 0.000 0.218 148 P C 0.833 178.174 177.300 0.069 0.000 1.148 148 P CA 0.721 63.608 63.100 -0.355 0.000 0.822 148 P CB 0.087 31.353 31.700 -0.724 0.000 0.784 149 F N 0.377 120.297 119.950 -0.051 0.000 2.128 149 F HA -0.101 4.426 4.527 -0.000 0.000 0.295 149 F C 2.434 178.285 175.800 0.086 0.000 1.100 149 F CA 1.196 59.228 58.000 0.055 0.000 1.260 149 F CB -0.137 38.879 39.000 0.027 0.000 1.009 149 F HN -0.153 nan 8.300 nan 0.000 0.476 150 E N 0.353 120.597 120.200 0.073 0.000 2.049 150 E HA -0.313 4.037 4.350 -0.000 0.000 0.198 150 E C 2.222 178.758 176.600 -0.106 0.000 1.007 150 E CA 1.344 57.751 56.400 0.012 0.000 0.809 150 E CB -0.328 29.476 29.700 0.172 0.000 0.749 150 E HN 0.476 nan 8.360 nan 0.000 0.450 151 A N 0.052 122.805 122.820 -0.110 0.000 1.933 151 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 151 A C 2.338 179.836 177.584 -0.144 0.000 1.175 151 A CA 1.991 53.769 52.037 -0.432 0.000 0.628 151 A CB -0.738 18.207 19.000 -0.091 0.000 0.814 151 A HN 0.322 nan 8.150 nan 0.000 0.444 152 T N -0.294 114.275 114.554 0.026 0.000 2.737 152 T HA -0.101 4.248 4.350 -0.000 0.000 0.265 152 T C 2.018 176.689 174.700 -0.048 0.000 1.038 152 T CA 1.868 64.012 62.100 0.074 0.000 1.144 152 T CB -0.583 68.342 68.868 0.096 0.000 0.866 152 T HN 0.529 nan 8.240 nan 0.000 0.434 153 T N 2.093 116.506 114.554 -0.234 0.000 2.759 153 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 153 T C 2.357 176.974 174.700 -0.138 0.000 1.042 153 T CA 1.133 63.089 62.100 -0.240 0.000 1.140 153 T CB -0.532 68.095 68.868 -0.402 0.000 0.864 153 T HN 0.434 nan 8.240 nan 0.000 0.455 154 A N 1.299 124.026 122.820 -0.154 0.000 1.835 154 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 154 A C 1.941 179.412 177.584 -0.189 0.000 1.199 154 A CA 1.381 53.333 52.037 -0.142 0.000 0.615 154 A CB -1.174 17.769 19.000 -0.096 0.000 0.838 154 A HN 0.416 nan 8.150 nan 0.000 0.444 155 F N 0.441 120.292 119.950 -0.163 0.000 2.154 155 F HA -0.209 4.318 4.527 -0.000 0.000 0.301 155 F C 2.792 178.478 175.800 -0.190 0.000 1.087 155 F CA 1.009 58.846 58.000 -0.271 0.000 1.274 155 F CB -0.728 38.078 39.000 -0.323 0.000 1.009 155 F HN 0.275 nan 8.300 nan 0.000 0.485 156 A N 0.191 123.044 122.820 0.054 0.000 1.865 156 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 156 A C 2.401 179.984 177.584 -0.000 0.000 1.191 156 A CA 2.483 54.536 52.037 0.027 0.000 0.623 156 A CB -1.467 17.535 19.000 0.004 0.000 0.826 156 A HN 0.313 nan 8.150 nan 0.000 0.444 157 V N -2.563 117.320 119.914 -0.051 0.000 2.626 157 V HA -0.149 3.970 4.120 -0.000 0.000 0.252 157 V C 1.983 178.018 176.094 -0.099 0.000 1.067 157 V CA 2.306 64.565 62.300 -0.068 0.000 1.081 157 V CB -0.684 31.090 31.823 -0.081 0.000 0.686 157 V HN 0.336 nan 8.190 nan 0.000 0.468 158 K N 1.077 121.384 120.400 -0.156 0.000 2.062 158 K HA 0.142 4.462 4.320 -0.000 0.000 0.205 158 K C 2.460 179.155 176.600 0.158 0.000 1.051 158 K CA 1.585 57.771 56.287 -0.168 0.000 0.941 158 K CB -0.849 31.372 32.500 -0.465 0.000 0.719 158 K HN 0.612 nan 8.250 nan 0.000 0.440 159 A N 1.870 124.830 122.820 0.233 0.000 1.940 159 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 159 A C 2.135 179.825 177.584 0.176 0.000 1.176 159 A CA 1.583 53.793 52.037 0.288 0.000 0.631 159 A CB -0.279 18.840 19.000 0.198 0.000 0.814 159 A HN 0.217 nan 8.150 nan 0.000 0.446 160 K N -0.584 119.867 120.400 0.085 0.000 2.025 160 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 160 K C 2.014 178.630 176.600 0.025 0.000 1.049 160 K CA 1.476 57.791 56.287 0.045 0.000 0.933 160 K CB -0.233 32.276 32.500 0.016 0.000 0.714 160 K HN 0.619 nan 8.250 nan 0.000 0.438 161 E N -0.100 120.082 120.200 -0.030 0.000 2.070 161 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 161 E C 1.682 178.222 176.600 -0.101 0.000 1.004 161 E CA 1.526 57.859 56.400 -0.113 0.000 0.805 161 E CB -0.169 29.388 29.700 -0.238 0.000 0.744 161 E HN 0.335 nan 8.360 nan 0.000 0.451 162 Y N -0.721 119.589 120.300 0.016 0.000 2.632 162 Y HA 0.033 4.583 4.550 -0.000 0.000 0.301 162 Y C 1.608 177.516 175.900 0.012 0.000 1.172 162 Y CA 0.929 59.042 58.100 0.022 0.000 1.328 162 Y CB 0.478 38.959 38.460 0.035 0.000 1.016 162 Y HN 0.196 nan 8.280 nan 0.000 0.529 163 G N -1.061 107.820 108.800 0.135 0.000 2.168 163 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.197 163 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.197 163 G C 0.275 175.215 174.900 0.066 0.000 0.997 163 G CA -0.294 44.855 45.100 0.082 0.000 0.658 163 G HN 0.572 nan 8.290 nan 0.000 0.513 164 A N -0.147 122.719 122.820 0.078 0.000 2.425 164 A HA 0.693 5.013 4.320 -0.000 0.000 0.249 164 A C 0.360 177.968 177.584 0.040 0.000 1.084 164 A CA 0.381 52.450 52.037 0.053 0.000 0.781 164 A CB 0.475 19.511 19.000 0.059 0.000 1.019 164 A HN 0.282 nan 8.150 nan 0.000 0.490 165 K N 1.007 121.424 120.400 0.029 0.000 2.211 165 K HA 0.538 4.858 4.320 -0.000 0.000 0.275 165 K C -1.280 175.332 176.600 0.021 0.000 1.024 165 K CA 0.001 56.302 56.287 0.024 0.000 0.887 165 K CB 0.944 33.456 32.500 0.020 0.000 1.084 165 K HN 0.422 nan 8.250 nan 0.000 0.463 166 L N 4.852 126.088 121.223 0.023 0.000 2.294 166 L HA 0.365 4.705 4.340 -0.000 0.000 0.283 166 L C -1.313 175.570 176.870 0.021 0.000 1.015 166 L CA -0.567 54.285 54.840 0.020 0.000 0.831 166 L CB 1.011 43.086 42.059 0.026 0.000 1.217 166 L HN 0.384 nan 8.230 nan 0.000 0.420 167 L N 3.670 124.899 121.223 0.009 0.000 2.265 167 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 167 L C 1.220 178.088 176.870 -0.003 0.000 1.033 167 L CA 0.372 55.219 54.840 0.012 0.000 0.814 167 L CB 1.200 43.261 42.059 0.003 0.000 1.203 167 L HN 0.635 nan 8.230 nan 0.000 0.423 168 E N 2.506 122.727 120.200 0.034 0.000 2.057 168 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 168 E C -0.175 176.371 176.600 -0.089 0.000 0.959 168 E CA 0.818 57.217 56.400 -0.003 0.000 0.828 168 E CB 0.170 29.938 29.700 0.112 0.000 0.800 168 E HN 0.467 nan 8.360 nan 0.000 0.460 169 Y N 1.072 121.373 120.300 0.002 0.000 2.826 169 Y HA 0.216 4.766 4.550 -0.000 0.000 0.371 169 Y C -0.733 175.148 175.900 -0.032 0.000 1.252 169 Y CA 0.095 58.187 58.100 -0.013 0.000 1.813 169 Y CB 0.465 38.925 38.460 -0.001 0.000 1.913 169 Y HN -0.175 nan 8.280 nan 0.000 0.447 170 T N 0.328 114.873 114.554 -0.015 0.000 2.965 170 T HA 0.230 4.580 4.350 -0.000 0.000 0.306 170 T C -0.678 173.971 174.700 -0.086 0.000 0.991 170 T CA -0.861 61.221 62.100 -0.030 0.000 1.001 170 T CB 1.378 70.234 68.868 -0.021 0.000 0.984 170 T HN 0.346 nan 8.240 nan 0.000 0.446 171 E N 2.652 122.802 120.200 -0.083 0.000 2.191 171 E HA 0.535 4.885 4.350 -0.000 0.000 0.278 171 E C -0.653 175.877 176.600 -0.116 0.000 0.972 171 E CA -0.717 55.612 56.400 -0.118 0.000 0.804 171 E CB 1.075 30.709 29.700 -0.111 0.000 1.110 171 E HN 0.308 nan 8.360 nan 0.000 0.394 172 V N 5.082 124.912 119.914 -0.140 0.000 2.530 172 V HA 0.110 4.230 4.120 -0.000 0.000 0.282 172 V C 0.656 176.654 176.094 -0.161 0.000 1.048 172 V CA 0.291 62.486 62.300 -0.175 0.000 0.997 172 V CB 1.344 33.045 31.823 -0.203 0.000 0.987 172 V HN 0.815 nan 8.190 nan 0.000 0.477 173 K N 2.307 122.602 120.400 -0.175 0.000 2.462 173 K HA 0.437 4.756 4.320 -0.000 0.000 0.201 173 K C 0.601 177.121 176.600 -0.134 0.000 1.268 173 K CA 0.553 56.767 56.287 -0.122 0.000 0.933 173 K CB 1.246 33.695 32.500 -0.084 0.000 1.162 173 K HN 0.857 nan 8.250 nan 0.000 0.527 174 G N -0.417 108.244 108.800 -0.232 0.000 2.663 174 G HA2 0.566 4.526 3.960 -0.000 0.000 0.299 174 G HA3 0.566 4.526 3.960 -0.000 0.000 0.299 174 G C -1.799 172.844 174.900 -0.429 0.000 1.372 174 G CA -0.686 44.294 45.100 -0.199 0.000 0.781 174 G HN -0.035 nan 8.290 nan 0.000 0.491 175 F N -0.829 119.121 119.950 0.001 0.000 2.565 175 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 175 F C -0.370 175.429 175.800 -0.001 0.000 1.091 175 F CA -0.647 57.355 58.000 0.004 0.000 0.915 175 F CB 2.456 41.452 39.000 -0.007 0.000 1.208 175 F HN 0.161 nan 8.300 nan 0.000 0.453 176 L N 4.578 125.912 121.223 0.185 0.000 2.295 176 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 176 L C -0.501 176.438 176.870 0.115 0.000 1.079 176 L CA 0.352 55.260 54.840 0.114 0.000 0.830 176 L CB 0.059 42.162 42.059 0.074 0.000 1.200 176 L HN 0.399 nan 8.230 nan 0.000 0.438 177 I N 2.840 123.458 120.570 0.080 0.000 2.382 177 I HA 0.228 4.398 4.170 -0.000 0.000 0.285 177 I C 0.735 176.865 176.117 0.021 0.000 1.007 177 I CA -0.442 60.880 61.300 0.037 0.000 1.142 177 I CB 1.888 39.886 38.000 -0.004 0.000 1.289 177 I HN 0.532 nan 8.210 nan 0.000 0.453 178 E N 5.142 125.353 120.200 0.019 0.000 1.999 178 E HA -0.054 4.295 4.350 -0.000 0.000 0.198 178 E C 1.171 177.773 176.600 0.003 0.000 0.960 178 E CA 1.340 57.748 56.400 0.013 0.000 0.870 178 E CB 0.122 29.831 29.700 0.015 0.000 0.827 178 E HN 0.616 nan 8.360 nan 0.000 0.511 179 N N -0.890 117.810 118.700 0.000 0.000 2.234 179 N HA 0.008 4.748 4.740 -0.000 0.000 0.217 179 N C 0.380 175.882 175.510 -0.015 0.000 1.028 179 N CA 0.483 53.530 53.050 -0.006 0.000 1.080 179 N CB 0.042 38.527 38.487 -0.004 0.000 1.341 179 N HN 0.048 nan 8.380 nan 0.000 0.574 180 N N 0.935 119.625 118.700 -0.017 0.000 2.234 180 N HA 0.141 4.881 4.740 -0.000 0.000 0.227 180 N C -1.164 174.330 175.510 -0.026 0.000 1.151 180 N CA 0.111 53.143 53.050 -0.030 0.000 0.865 180 N CB 0.809 39.278 38.487 -0.031 0.000 1.066 180 N HN 0.294 nan 8.380 nan 0.000 0.515 181 E N 0.515 120.708 120.200 -0.010 0.000 2.229 181 E HA 0.296 4.646 4.350 -0.000 0.000 0.283 181 E C 0.057 176.663 176.600 0.009 0.000 1.030 181 E CA -0.305 56.098 56.400 0.004 0.000 0.836 181 E CB 1.105 30.814 29.700 0.014 0.000 1.068 181 E HN 0.142 nan 8.360 nan 0.000 0.401 182 I N 4.182 124.763 120.570 0.019 0.000 2.648 182 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 182 I C 1.407 177.568 176.117 0.073 0.000 1.153 182 I CA 0.301 61.633 61.300 0.053 0.000 1.426 182 I CB 0.596 38.647 38.000 0.084 0.000 1.381 182 I HN 0.420 nan 8.210 nan 0.000 0.571 183 K N 3.848 124.301 120.400 0.089 0.000 2.436 183 K HA 0.345 4.665 4.320 -0.000 0.000 0.198 183 K C 0.417 177.069 176.600 0.086 0.000 1.174 183 K CA 0.118 56.449 56.287 0.074 0.000 0.951 183 K CB 1.396 33.929 32.500 0.055 0.000 1.040 183 K HN 0.817 nan 8.250 nan 0.000 0.536 184 G N 0.510 109.381 108.800 0.118 0.000 2.673 184 G HA2 0.347 4.307 3.960 -0.000 0.000 0.292 184 G HA3 0.347 4.307 3.960 -0.000 0.000 0.292 184 G C -1.876 173.099 174.900 0.124 0.000 1.450 184 G CA -0.482 44.678 45.100 0.100 0.000 0.837 184 G HN -0.105 nan 8.290 nan 0.000 0.505 185 V N 1.668 121.612 119.914 0.050 0.000 2.328 185 V HA 0.606 4.726 4.120 -0.000 0.000 0.278 185 V C -0.037 175.980 176.094 -0.128 0.000 1.021 185 V CA -0.980 61.266 62.300 -0.089 0.000 0.838 185 V CB 1.107 32.882 31.823 -0.081 0.000 0.999 185 V HN 0.607 nan 8.190 nan 0.000 0.447 186 K N 4.721 125.014 120.400 -0.179 0.000 2.322 186 K HA 0.380 4.700 4.320 -0.000 0.000 0.283 186 K C 0.110 176.621 176.600 -0.149 0.000 1.042 186 K CA 0.284 56.496 56.287 -0.125 0.000 0.958 186 K CB 1.151 33.590 32.500 -0.101 0.000 0.984 186 K HN 0.992 nan 8.250 nan 0.000 0.473 187 T N -0.470 114.027 114.554 -0.096 0.000 2.858 187 T HA 0.215 4.565 4.350 -0.000 0.000 0.285 187 T C 0.967 175.632 174.700 -0.059 0.000 1.052 187 T CA -0.660 61.387 62.100 -0.088 0.000 1.009 187 T CB 0.684 69.507 68.868 -0.075 0.000 1.241 187 T HN 0.622 nan 8.240 nan 0.000 0.542 188 N N -0.554 118.115 118.700 -0.051 0.000 2.571 188 N HA 0.030 4.770 4.740 -0.000 0.000 0.189 188 N C 0.783 176.281 175.510 -0.019 0.000 1.154 188 N CA 0.054 53.084 53.050 -0.032 0.000 0.907 188 N CB -0.143 38.328 38.487 -0.026 0.000 0.977 188 N HN 0.513 nan 8.380 nan 0.000 0.449 189 K N 0.019 120.407 120.400 -0.020 0.000 2.826 189 K HA 0.290 4.610 4.320 -0.000 0.000 0.206 189 K C -0.255 176.338 176.600 -0.013 0.000 1.116 189 K CA -0.148 56.133 56.287 -0.011 0.000 1.045 189 K CB 1.301 33.800 32.500 -0.002 0.000 0.758 189 K HN 0.332 nan 8.250 nan 0.000 0.465 190 G N 1.484 110.273 108.800 -0.018 0.000 2.525 190 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.685 190 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.685 190 G C -1.371 173.515 174.900 -0.022 0.000 1.290 190 G CA -0.745 44.345 45.100 -0.016 0.000 0.915 190 G HN 0.130 nan 8.290 nan 0.000 0.548 191 I N -0.429 120.132 120.570 -0.015 0.000 2.437 191 I HA 0.810 4.980 4.170 -0.000 0.000 0.298 191 I C -0.282 175.832 176.117 -0.006 0.000 0.984 191 I CA -1.112 60.178 61.300 -0.016 0.000 1.214 191 I CB 1.278 39.273 38.000 -0.008 0.000 1.365 191 I HN 0.603 nan 8.210 nan 0.000 0.469 192 I N 5.594 126.161 120.570 -0.004 0.000 2.378 192 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 192 I C -0.187 175.946 176.117 0.026 0.000 0.992 192 I CA -0.878 60.428 61.300 0.010 0.000 1.154 192 I CB 1.538 39.542 38.000 0.008 0.000 1.315 192 I HN 0.498 nan 8.210 nan 0.000 0.448 193 K N 3.537 123.955 120.400 0.030 0.000 2.379 193 K HA 0.455 4.775 4.320 -0.000 0.000 0.284 193 K C -0.256 176.374 176.600 0.050 0.000 1.044 193 K CA 0.234 56.546 56.287 0.040 0.000 0.974 193 K CB 0.898 33.418 32.500 0.033 0.000 0.962 193 K HN 0.604 nan 8.250 nan 0.000 0.474 194 T N 0.487 115.082 114.554 0.068 0.000 2.830 194 T HA 0.524 4.874 4.350 -0.000 0.000 0.322 194 T C 0.320 175.074 174.700 0.091 0.000 1.501 194 T CA -0.396 61.750 62.100 0.078 0.000 1.036 194 T CB 1.235 70.157 68.868 0.091 0.000 1.379 194 T HN 0.494 nan 8.240 nan 0.000 0.493 195 G N 1.357 110.209 108.800 0.086 0.000 2.848 195 G HA2 0.378 4.338 3.960 -0.000 0.000 0.213 195 G HA3 0.378 4.338 3.960 -0.000 0.000 0.213 195 G C 0.095 175.063 174.900 0.115 0.000 1.101 195 G CA -0.072 45.081 45.100 0.089 0.000 0.778 195 G HN 0.648 nan 8.290 nan 0.000 0.536 196 I N 1.654 122.301 120.570 0.128 0.000 2.410 196 I HA 0.456 4.626 4.170 -0.000 0.000 0.286 196 I C -0.703 175.519 176.117 0.176 0.000 1.009 196 I CA -1.181 60.222 61.300 0.172 0.000 1.111 196 I CB 2.297 40.383 38.000 0.143 0.000 1.262 196 I HN -0.096 nan 8.210 nan 0.000 0.443 197 V N 5.268 125.321 119.914 0.231 0.000 2.823 197 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 197 V C -0.941 175.240 176.094 0.145 0.000 1.072 197 V CA -0.522 61.908 62.300 0.217 0.000 0.937 197 V CB 2.213 34.251 31.823 0.358 0.000 1.013 197 V HN 0.386 nan 8.190 nan 0.000 0.430 198 V N 4.733 124.687 119.914 0.067 0.000 2.409 198 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 198 V C 0.192 176.272 176.094 -0.023 0.000 1.020 198 V CA -0.464 61.824 62.300 -0.021 0.000 0.848 198 V CB 1.351 33.147 31.823 -0.046 0.000 0.990 198 V HN 1.038 nan 8.190 nan 0.000 0.430 199 N N 3.826 122.450 118.700 -0.126 0.000 2.439 199 N HA 0.429 5.169 4.740 -0.000 0.000 0.243 199 N C -0.058 175.473 175.510 0.036 0.000 1.088 199 N CA -0.163 52.882 53.050 -0.009 0.000 0.940 199 N CB 0.771 39.241 38.487 -0.028 0.000 1.180 199 N HN 0.832 nan 8.380 nan 0.000 0.505 200 A N 3.165 126.033 122.820 0.079 0.000 3.165 200 A HA 0.206 4.526 4.320 -0.000 0.000 0.331 200 A C 0.293 177.974 177.584 0.161 0.000 1.034 200 A CA -0.581 51.529 52.037 0.122 0.000 0.906 200 A CB -0.188 18.866 19.000 0.091 0.000 1.054 200 A HN 0.612 nan 8.150 nan 0.000 0.484 201 T N -1.649 113.031 114.554 0.210 0.000 3.448 201 T HA 0.117 4.467 4.350 -0.000 0.000 0.271 201 T C 1.150 176.113 174.700 0.438 0.000 1.002 201 T CA -0.056 62.227 62.100 0.304 0.000 0.995 201 T CB -0.533 68.498 68.868 0.273 0.000 1.153 201 T HN 0.520 nan 8.240 nan 0.000 0.510 202 N N 3.683 122.597 118.700 0.357 0.000 2.100 202 N HA -0.350 4.390 4.740 -0.000 0.000 0.199 202 N C 1.932 177.565 175.510 0.205 0.000 1.017 202 N CA 2.406 55.614 53.050 0.263 0.000 0.890 202 N CB -1.268 37.380 38.487 0.268 0.000 1.080 202 N HN 0.567 nan 8.380 nan 0.000 0.525 203 A N -0.198 122.724 122.820 0.170 0.000 1.948 203 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 203 A C 2.056 179.567 177.584 -0.121 0.000 1.177 203 A CA 1.509 53.455 52.037 -0.152 0.000 0.636 203 A CB -1.119 17.588 19.000 -0.489 0.000 0.815 203 A HN 0.672 nan 8.150 nan 0.000 0.449 204 W N -0.835 120.577 121.300 0.186 0.000 3.256 204 W HA 0.302 4.962 4.660 -0.000 0.000 0.269 204 W C 2.273 178.862 176.519 0.118 0.000 1.310 204 W CA 0.128 57.571 57.345 0.164 0.000 1.673 204 W CB -0.498 29.026 29.460 0.107 0.000 1.115 204 W HN 0.522 nan 8.180 nan 0.000 0.686 205 A N 1.766 124.752 122.820 0.276 0.000 1.927 205 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 205 A C 1.782 179.469 177.584 0.173 0.000 1.185 205 A CA 2.408 54.564 52.037 0.199 0.000 0.639 205 A CB -1.205 17.864 19.000 0.115 0.000 0.820 205 A HN 0.377 nan 8.150 nan 0.000 0.451 206 N N -0.758 118.018 118.700 0.127 0.000 2.061 206 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 206 N C 1.477 177.063 175.510 0.126 0.000 1.030 206 N CA 1.502 54.610 53.050 0.097 0.000 0.856 206 N CB -0.252 38.271 38.487 0.060 0.000 1.023 206 N HN 0.323 nan 8.380 nan 0.000 0.424 207 L N 0.808 122.132 121.223 0.168 0.000 2.012 207 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 207 L C 1.891 178.866 176.870 0.175 0.000 1.073 207 L CA 1.350 56.286 54.840 0.161 0.000 0.748 207 L CB -0.766 41.410 42.059 0.195 0.000 0.891 207 L HN 0.302 nan 8.230 nan 0.000 0.431 208 I N -0.538 120.167 120.570 0.225 0.000 2.315 208 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 208 I C 2.158 178.461 176.117 0.311 0.000 1.117 208 I CA 0.946 62.429 61.300 0.305 0.000 1.404 208 I CB -1.403 36.796 38.000 0.332 0.000 1.071 208 I HN 0.336 nan 8.210 nan 0.000 0.419 209 N N 1.587 120.418 118.700 0.218 0.000 2.120 209 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 209 N C 1.991 177.511 175.510 0.017 0.000 1.024 209 N CA 1.701 54.810 53.050 0.098 0.000 0.852 209 N CB -0.312 38.232 38.487 0.095 0.000 1.003 209 N HN 0.353 nan 8.380 nan 0.000 0.424 210 A N 1.400 124.258 122.820 0.062 0.000 1.892 210 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 210 A C 2.290 179.913 177.584 0.064 0.000 1.188 210 A CA 1.681 53.746 52.037 0.046 0.000 0.631 210 A CB -0.627 18.408 19.000 0.058 0.000 0.822 210 A HN 0.241 nan 8.150 nan 0.000 0.447 211 M N -0.672 119.016 119.600 0.145 0.000 2.279 211 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 211 M C 2.177 178.659 176.300 0.303 0.000 1.062 211 M CA 1.276 56.716 55.300 0.233 0.000 1.099 211 M CB -0.215 32.562 32.600 0.295 0.000 1.394 211 M HN 0.471 nan 8.290 nan 0.000 0.426 212 A N -0.393 122.458 122.820 0.052 0.000 2.178 212 A HA 0.384 4.704 4.320 -0.000 0.000 0.211 212 A C 1.728 179.117 177.584 -0.324 0.000 1.157 212 A CA 0.739 52.503 52.037 -0.456 0.000 0.780 212 A CB -0.629 17.729 19.000 -1.071 0.000 0.828 212 A HN 0.603 nan 8.150 nan 0.000 0.476 213 G N -0.372 108.332 108.800 -0.160 0.000 2.160 213 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.251 213 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.251 213 G C 0.001 174.812 174.900 -0.148 0.000 1.008 213 G CA 0.122 45.150 45.100 -0.120 0.000 0.724 213 G HN 0.329 nan 8.290 nan 0.000 0.514 214 I N 0.605 121.054 120.570 -0.201 0.000 2.664 214 I HA 0.095 4.264 4.170 -0.000 0.000 0.284 214 I C 1.417 177.490 176.117 -0.074 0.000 1.154 214 I CA 0.256 61.458 61.300 -0.164 0.000 1.402 214 I CB 0.845 38.740 38.000 -0.175 0.000 1.395 214 I HN 0.048 nan 8.210 nan 0.000 0.545 215 K N 3.453 123.826 120.400 -0.046 0.000 2.393 215 K HA 0.083 4.403 4.320 -0.000 0.000 0.193 215 K C 0.413 177.017 176.600 0.007 0.000 1.026 215 K CA 0.183 56.461 56.287 -0.016 0.000 1.064 215 K CB 0.049 32.543 32.500 -0.010 0.000 0.833 215 K HN 0.514 nan 8.250 nan 0.000 0.521 216 T N 3.393 117.956 114.554 0.015 0.000 2.870 216 T HA 0.069 4.419 4.350 -0.000 0.000 0.300 216 T C 0.231 174.940 174.700 0.016 0.000 0.989 216 T CA -0.186 61.937 62.100 0.038 0.000 1.139 216 T CB 0.691 69.571 68.868 0.020 0.000 0.920 216 T HN -0.107 nan 8.240 nan 0.000 0.537 217 K N 4.291 124.712 120.400 0.036 0.000 2.382 217 K HA 0.202 4.522 4.320 -0.000 0.000 0.286 217 K C -0.185 176.424 176.600 0.014 0.000 1.062 217 K CA 0.210 56.506 56.287 0.015 0.000 1.000 217 K CB -0.026 32.487 32.500 0.021 0.000 0.954 217 K HN 0.574 nan 8.250 nan 0.000 0.470 218 I N 5.795 126.335 120.570 -0.050 0.000 2.668 218 I HA 0.123 4.293 4.170 -0.000 0.000 0.276 218 I C -2.104 173.865 176.117 -0.247 0.000 1.139 218 I CA -1.974 59.258 61.300 -0.114 0.000 1.133 218 I CB 1.420 39.402 38.000 -0.031 0.000 1.327 218 I HN 0.202 nan 8.210 nan 0.000 0.520 219 P HA 0.299 nan 4.420 nan 0.000 0.275 219 P C -0.526 176.586 177.300 -0.315 0.000 1.276 219 P CA 0.254 63.161 63.100 -0.322 0.000 0.782 219 P CB 0.671 32.171 31.700 -0.334 0.000 0.851 220 I N 3.490 123.949 120.570 -0.184 0.000 2.468 220 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 220 I C 0.076 176.127 176.117 -0.110 0.000 1.038 220 I CA -0.618 60.602 61.300 -0.134 0.000 1.083 220 I CB 2.092 40.030 38.000 -0.103 0.000 1.223 220 I HN 0.089 nan 8.210 nan 0.000 0.443 221 E N 7.626 127.786 120.200 -0.067 0.000 2.183 221 E HA 0.431 4.781 4.350 -0.000 0.000 0.271 221 E C -2.529 173.958 176.600 -0.189 0.000 0.919 221 E CA -2.285 54.021 56.400 -0.157 0.000 0.781 221 E CB 1.866 31.497 29.700 -0.115 0.000 1.140 221 E HN 0.209 nan 8.360 nan 0.000 0.402 222 P HA 0.210 nan 4.420 nan 0.000 0.282 222 P C -1.040 175.958 177.300 -0.503 0.000 1.262 222 P CA -0.056 62.684 63.100 -0.599 0.000 0.773 222 P CB 0.219 31.090 31.700 -1.380 0.000 0.879 223 Y N 1.086 121.317 120.300 -0.114 0.000 2.485 223 Y HA 0.381 4.931 4.550 -0.000 0.000 0.345 223 Y C 1.070 177.005 175.900 0.059 0.000 0.998 223 Y CA -0.860 57.219 58.100 -0.035 0.000 1.059 223 Y CB 2.496 40.989 38.460 0.055 0.000 1.234 223 Y HN 0.216 nan 8.280 nan 0.000 0.461 224 K N 2.732 123.187 120.400 0.092 0.000 2.310 224 K HA 0.253 4.573 4.320 -0.000 0.000 0.290 224 K C -1.321 175.179 176.600 -0.166 0.000 1.077 224 K CA -0.124 56.184 56.287 0.035 0.000 0.922 224 K CB 0.068 32.556 32.500 -0.021 0.000 1.057 224 K HN 0.681 nan 8.250 nan 0.000 0.479 225 H N 1.714 120.682 119.070 -0.169 0.000 2.567 225 H HA 0.357 4.913 4.556 -0.000 0.000 0.345 225 H C -0.517 174.624 175.328 -0.313 0.000 1.169 225 H CA -0.373 55.483 56.048 -0.319 0.000 1.227 225 H CB 1.519 30.878 29.762 -0.672 0.000 1.607 225 H HN 0.511 nan 8.280 nan 0.000 0.534 226 Q N 0.218 119.787 119.800 -0.385 0.000 2.484 226 Q HA 0.814 5.154 4.340 -0.000 0.000 0.285 226 Q C -1.332 174.162 176.000 -0.843 0.000 1.097 226 Q CA -1.364 53.941 55.803 -0.830 0.000 0.802 226 Q CB 3.257 31.069 28.738 -1.543 0.000 1.444 226 Q HN 0.703 nan 8.270 nan 0.000 0.429 227 A N 0.595 122.816 122.820 -0.999 0.000 2.566 227 A HA 0.826 5.146 4.320 -0.000 0.000 0.292 227 A C -1.689 175.526 177.584 -0.614 0.000 1.112 227 A CA -0.565 51.004 52.037 -0.780 0.000 0.707 227 A CB 1.982 20.320 19.000 -1.104 0.000 1.302 227 A HN 0.403 nan 8.150 nan 0.000 0.409 228 V N 0.876 120.637 119.914 -0.254 0.000 2.864 228 V HA 0.844 4.964 4.120 -0.000 0.000 0.314 228 V C -1.470 174.688 176.094 0.106 0.000 1.073 228 V CA -0.660 61.612 62.300 -0.047 0.000 0.956 228 V CB 1.777 33.556 31.823 -0.073 0.000 1.023 228 V HN 1.032 nan 8.190 nan 0.000 0.435 229 I N 4.072 124.802 120.570 0.267 0.000 2.582 229 I HA 0.693 4.863 4.170 -0.000 0.000 0.292 229 I C 0.177 176.400 176.117 0.178 0.000 1.066 229 I CA 0.366 61.836 61.300 0.284 0.000 1.053 229 I CB 2.304 40.530 38.000 0.377 0.000 1.241 229 I HN 0.928 nan 8.210 nan 0.000 0.421 230 T N 3.556 118.197 114.554 0.145 0.000 2.884 230 T HA 0.515 4.865 4.350 -0.000 0.000 0.277 230 T C -0.109 174.651 174.700 0.100 0.000 0.976 230 T CA -0.629 61.534 62.100 0.105 0.000 0.956 230 T CB 0.821 69.743 68.868 0.090 0.000 1.113 230 T HN 0.739 nan 8.240 nan 0.000 0.554 231 Q N 0.204 120.052 119.800 0.079 0.000 2.421 231 Q HA 0.388 4.728 4.340 -0.000 0.000 0.255 231 Q C -2.563 173.490 176.000 0.088 0.000 1.013 231 Q CA -1.649 54.202 55.803 0.081 0.000 0.895 231 Q CB -0.673 28.100 28.738 0.059 0.000 1.271 231 Q HN 0.347 nan 8.270 nan 0.000 0.460 232 P HA 0.174 nan 4.420 nan 0.000 0.272 232 P C -0.885 176.439 177.300 0.040 0.000 1.223 232 P CA -0.124 63.030 63.100 0.089 0.000 0.784 232 P CB 0.540 32.289 31.700 0.082 0.000 0.923 233 I N 0.504 121.088 120.570 0.023 0.000 3.095 233 I HA 0.291 4.461 4.170 -0.000 0.000 0.310 233 I C 0.285 176.402 176.117 0.000 0.000 1.196 233 I CA -1.680 59.627 61.300 0.011 0.000 0.985 233 I CB 1.829 39.836 38.000 0.012 0.000 1.250 233 I HN 0.287 nan 8.210 nan 0.000 0.446 234 K N 3.660 124.058 120.400 -0.004 0.000 2.543 234 K HA -0.061 4.259 4.320 -0.000 0.000 0.279 234 K C 0.415 177.016 176.600 0.000 0.000 1.001 234 K CA -0.023 56.260 56.287 -0.006 0.000 1.088 234 K CB 0.425 32.921 32.500 -0.007 0.000 0.863 234 K HN 0.494 nan 8.250 nan 0.000 0.488 235 R N 3.026 123.528 120.500 0.002 0.000 2.619 235 R HA -0.068 4.272 4.340 -0.000 0.000 0.268 235 R C 0.584 176.896 176.300 0.019 0.000 0.990 235 R CA 0.874 56.984 56.100 0.018 0.000 1.092 235 R CB -0.492 29.817 30.300 0.016 0.000 0.935 235 R HN 0.876 nan 8.270 nan 0.000 0.415 236 G N 2.052 110.872 108.800 0.034 0.000 2.187 236 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 236 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 236 G C 0.704 175.608 174.900 0.007 0.000 1.000 236 G CA 0.843 45.959 45.100 0.027 0.000 0.718 236 G HN 0.722 nan 8.290 nan 0.000 0.519 237 T N -0.017 114.537 114.554 0.001 0.000 2.737 237 T HA 0.147 4.497 4.350 -0.000 0.000 0.265 237 T C 1.263 175.948 174.700 -0.026 0.000 1.038 237 T CA 1.361 63.452 62.100 -0.015 0.000 1.144 237 T CB 0.056 68.914 68.868 -0.016 0.000 0.866 237 T HN 0.480 nan 8.240 nan 0.000 0.434 238 I N 1.693 122.249 120.570 -0.024 0.000 2.437 238 I HA 0.338 4.508 4.170 -0.000 0.000 0.279 238 I C 0.185 176.293 176.117 -0.016 0.000 1.028 238 I CA -0.473 60.803 61.300 -0.039 0.000 1.142 238 I CB 1.637 39.594 38.000 -0.073 0.000 1.266 238 I HN 0.046 nan 8.210 nan 0.000 0.461 239 N N 5.318 124.020 118.700 0.004 0.000 2.258 239 N HA 0.076 4.816 4.740 -0.000 0.000 0.183 239 N C -2.040 173.504 175.510 0.056 0.000 1.029 239 N CA 0.216 53.292 53.050 0.044 0.000 0.857 239 N CB -0.365 38.160 38.487 0.064 0.000 1.008 239 N HN 0.387 nan 8.380 nan 0.000 0.433 240 P HA 0.063 nan 4.420 nan 0.000 0.276 240 P C -0.798 176.460 177.300 -0.070 0.000 1.261 240 P CA -0.304 62.848 63.100 0.087 0.000 0.800 240 P CB 0.702 32.563 31.700 0.267 0.000 1.066 241 M N 2.026 121.492 119.600 -0.224 0.000 2.251 241 M HA 0.140 4.620 4.480 -0.000 0.000 0.346 241 M C -0.536 175.491 176.300 -0.454 0.000 1.499 241 M CA -0.243 54.774 55.300 -0.471 0.000 1.128 241 M CB -0.508 31.437 32.600 -1.093 0.000 1.809 241 M HN 0.126 nan 8.290 nan 0.000 0.464 242 V N 7.695 127.422 119.914 -0.312 0.000 2.407 242 V HA 0.586 4.706 4.120 -0.000 0.000 0.278 242 V C -0.787 175.132 176.094 -0.291 0.000 1.037 242 V CA -0.629 61.510 62.300 -0.268 0.000 0.900 242 V CB 0.844 32.560 31.823 -0.178 0.000 0.983 242 V HN 0.715 nan 8.190 nan 0.000 0.459 243 I N 5.688 126.036 120.570 -0.371 0.000 2.441 243 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 243 I C 0.139 176.155 176.117 -0.170 0.000 0.994 243 I CA -0.121 60.968 61.300 -0.352 0.000 1.144 243 I CB 1.468 38.995 38.000 -0.789 0.000 1.314 243 I HN 0.757 nan 8.210 nan 0.000 0.445 244 S N 5.549 121.249 115.700 -0.001 0.000 2.653 244 S HA 0.451 4.921 4.470 -0.000 0.000 0.272 244 S C 0.749 175.520 174.600 0.284 0.000 1.221 244 S CA -0.536 57.781 58.200 0.196 0.000 1.149 244 S CB 0.259 63.656 63.200 0.329 0.000 1.029 244 S HN 0.446 nan 8.310 nan 0.000 0.481 245 F N 3.301 123.449 119.950 0.330 0.000 2.102 245 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 245 F C 2.493 178.438 175.800 0.240 0.000 1.105 245 F CA 1.266 59.501 58.000 0.392 0.000 1.239 245 F CB 0.043 39.259 39.000 0.359 0.000 0.991 245 F HN 0.524 nan 8.300 nan 0.000 0.474 246 K N 0.428 120.993 120.400 0.275 0.000 2.063 246 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 246 K C 0.426 176.842 176.600 -0.307 0.000 1.048 246 K CA 1.513 57.705 56.287 -0.159 0.000 0.928 246 K CB -0.463 31.650 32.500 -0.645 0.000 0.713 246 K HN 0.286 nan 8.250 nan 0.000 0.442 247 Y N 0.588 120.849 120.300 -0.065 0.000 2.960 247 Y HA 0.222 4.772 4.550 -0.000 0.000 0.393 247 Y C 0.661 176.170 175.900 -0.653 0.000 1.118 247 Y CA -0.009 57.998 58.100 -0.156 0.000 1.850 247 Y CB 0.554 39.041 38.460 0.045 0.000 1.827 247 Y HN 0.426 nan 8.280 nan 0.000 0.463 248 G N 0.547 109.045 108.800 -0.502 0.000 2.165 248 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 248 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 248 G C -0.234 174.545 174.900 -0.203 0.000 1.035 248 G CA -0.181 44.469 45.100 -0.750 0.000 0.744 248 G HN 0.719 nan 8.290 nan 0.000 0.501 249 H N -2.476 116.667 119.070 0.121 0.000 2.690 249 H HA -0.170 4.386 4.556 -0.000 0.000 0.309 249 H C 1.378 176.876 175.328 0.283 0.000 1.138 249 H CA 1.304 57.552 56.048 0.334 0.000 1.142 249 H CB -1.992 28.021 29.762 0.418 0.000 1.410 249 H HN 1.847 nan 8.280 nan 0.000 0.409 250 A N 0.778 123.766 122.820 0.280 0.000 2.511 250 A HA 0.433 4.753 4.320 -0.000 0.000 0.242 250 A C 0.275 178.018 177.584 0.265 0.000 1.069 250 A CA 0.092 52.302 52.037 0.288 0.000 0.763 250 A CB -0.058 19.120 19.000 0.298 0.000 1.001 250 A HN 0.465 nan 8.150 nan 0.000 0.498 251 Y N 2.135 122.540 120.300 0.175 0.000 2.425 251 Y HA 0.742 5.292 4.550 -0.000 0.000 0.344 251 Y C -0.902 174.961 175.900 -0.062 0.000 0.969 251 Y CA -1.855 56.237 58.100 -0.012 0.000 1.052 251 Y CB 1.431 39.890 38.460 -0.002 0.000 1.215 251 Y HN 0.678 nan 8.280 nan 0.000 0.451 252 L N 1.681 122.764 121.223 -0.233 0.000 2.466 252 L HA 0.932 5.272 4.340 -0.000 0.000 0.258 252 L C -1.109 175.625 176.870 -0.227 0.000 0.973 252 L CA -0.642 53.975 54.840 -0.372 0.000 0.826 252 L CB 1.376 42.842 42.059 -0.988 0.000 1.372 252 L HN 0.940 nan 8.230 nan 0.000 0.409 253 T N 0.471 114.940 114.554 -0.142 0.000 2.762 253 T HA 0.416 4.766 4.350 -0.000 0.000 0.301 253 T C -1.566 173.094 174.700 -0.067 0.000 1.299 253 T CA -0.287 61.749 62.100 -0.106 0.000 1.005 253 T CB 2.224 71.040 68.868 -0.087 0.000 1.377 253 T HN 0.959 nan 8.240 nan 0.000 0.504 254 Q N 1.488 121.258 119.800 -0.050 0.000 2.256 254 Q HA 0.586 4.926 4.340 -0.000 0.000 0.257 254 Q C 0.102 176.070 176.000 -0.053 0.000 0.936 254 Q CA -0.684 55.106 55.803 -0.022 0.000 0.903 254 Q CB 1.267 30.005 28.738 0.001 0.000 1.263 254 Q HN 0.850 nan 8.270 nan 0.000 0.440 255 T N 0.287 114.819 114.554 -0.036 0.000 2.788 255 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 255 T C 0.782 175.478 174.700 -0.007 0.000 1.007 255 T CA -0.406 61.620 62.100 -0.122 0.000 1.005 255 T CB 0.258 69.114 68.868 -0.020 0.000 1.012 255 T HN 0.512 nan 8.240 nan 0.000 0.530 256 F N -0.156 119.857 119.950 0.104 0.000 2.216 256 F HA 0.066 4.593 4.527 -0.000 0.000 0.300 256 F C 2.516 178.373 175.800 0.095 0.000 1.085 256 F CA 1.264 59.319 58.000 0.091 0.000 1.326 256 F CB -1.537 37.523 39.000 0.100 0.000 1.027 256 F HN 0.829 nan 8.300 nan 0.000 0.497 257 H N -0.529 118.653 119.070 0.187 0.000 2.457 257 H HA 0.129 4.685 4.556 -0.000 0.000 0.294 257 H C 1.828 177.206 175.328 0.084 0.000 1.064 257 H CA 1.459 57.575 56.048 0.113 0.000 1.330 257 H CB -0.134 29.672 29.762 0.073 0.000 1.395 257 H HN 0.269 nan 8.280 nan 0.000 0.541 258 G N -1.946 106.927 108.800 0.121 0.000 2.164 258 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.154 258 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.154 258 G C 1.274 176.231 174.900 0.096 0.000 1.014 258 G CA 0.314 45.450 45.100 0.060 0.000 0.683 258 G HN 0.687 nan 8.290 nan 0.000 0.500 259 G N 0.341 109.223 108.800 0.137 0.000 2.394 259 G HA2 0.342 4.302 3.960 -0.000 0.000 0.214 259 G HA3 0.342 4.302 3.960 -0.000 0.000 0.214 259 G C 0.874 175.830 174.900 0.093 0.000 1.176 259 G CA 0.776 45.956 45.100 0.134 0.000 0.786 259 G HN 1.455 nan 8.290 nan 0.000 0.533 260 I N 0.088 120.695 120.570 0.062 0.000 7.571 260 I HA -0.154 4.016 4.170 -0.000 0.000 0.126 260 I C -0.436 175.741 176.117 0.100 0.000 1.842 260 I CA -0.229 61.095 61.300 0.040 0.000 2.038 260 I CB -0.742 37.269 38.000 0.018 0.000 3.675 260 I HN 0.239 nan 8.210 nan 0.000 0.169 261 I N 4.590 125.219 120.570 0.098 0.000 2.750 261 I HA 0.982 5.152 4.170 -0.000 0.000 0.308 261 I C 0.592 176.786 176.117 0.129 0.000 1.016 261 I CA 0.102 61.505 61.300 0.172 0.000 1.098 261 I CB 2.000 40.128 38.000 0.214 0.000 1.279 261 I HN 0.639 nan 8.210 nan 0.000 0.454 262 G N 3.068 111.942 108.800 0.123 0.000 2.316 262 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 262 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 262 G C -1.425 173.329 174.900 -0.243 0.000 1.399 262 G CA -0.064 44.973 45.100 -0.105 0.000 0.833 262 G HN 0.991 nan 8.290 nan 0.000 0.565 263 G N -1.345 106.899 108.800 -0.926 0.000 3.021 263 G HA2 0.951 4.911 3.960 -0.000 0.000 0.290 263 G HA3 0.951 4.911 3.960 -0.000 0.000 0.290 263 G C -0.736 174.120 174.900 -0.073 0.000 1.291 263 G CA -0.024 44.916 45.100 -0.267 0.000 0.834 263 G HN 1.646 nan 8.290 nan 0.000 0.564 264 I N -3.743 117.011 120.570 0.306 0.000 3.279 264 I HA 0.732 4.902 4.170 -0.000 0.000 0.315 264 I C 1.264 177.651 176.117 0.450 0.000 1.187 264 I CA -0.742 60.776 61.300 0.363 0.000 0.953 264 I CB 1.538 39.709 38.000 0.287 0.000 1.279 264 I HN 0.713 nan 8.210 nan 0.000 0.465 265 G N 0.648 109.693 108.800 0.410 0.000 2.469 265 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 265 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 265 G C 0.599 175.653 174.900 0.256 0.000 1.136 265 G CA 0.616 45.958 45.100 0.404 0.000 0.759 265 G HN 0.699 nan 8.290 nan 0.000 0.562 266 Y N 2.308 122.667 120.300 0.099 0.000 2.619 266 Y HA -0.057 4.493 4.550 -0.000 0.000 0.423 266 Y C 0.685 176.456 175.900 -0.215 0.000 1.360 266 Y CA 0.287 58.391 58.100 0.007 0.000 1.828 266 Y CB -0.484 38.048 38.460 0.120 0.000 1.236 266 Y HN 0.335 nan 8.280 nan 0.000 0.451 267 E N 5.788 125.670 120.200 -0.529 0.000 2.179 267 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 267 E C -1.124 175.178 176.600 -0.496 0.000 0.945 267 E CA -0.787 55.221 56.400 -0.654 0.000 0.792 267 E CB 0.826 30.279 29.700 -0.412 0.000 1.125 267 E HN 0.629 nan 8.360 nan 0.000 0.397 268 I N 3.819 124.186 120.570 -0.339 0.000 2.389 268 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 268 I C 0.900 176.978 176.117 -0.064 0.000 0.999 268 I CA -0.848 60.324 61.300 -0.215 0.000 1.129 268 I CB 1.628 39.508 38.000 -0.201 0.000 1.288 268 I HN 0.703 nan 8.210 nan 0.000 0.444 269 G N 7.039 115.808 108.800 -0.051 0.000 3.014 269 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.239 269 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.239 269 G C -2.498 172.142 174.900 -0.434 0.000 1.249 269 G CA -0.594 44.461 45.100 -0.076 0.000 0.867 269 G HN 0.388 nan 8.290 nan 0.000 0.607 270 P HA 0.126 nan 4.420 nan 0.000 0.255 270 P C 0.005 176.974 177.300 -0.552 0.000 1.173 270 P CA 0.803 63.340 63.100 -0.938 0.000 0.780 270 P CB 0.555 31.869 31.700 -0.644 0.000 0.758 271 T N 2.324 116.545 114.554 -0.555 0.000 2.868 271 T HA 0.397 4.747 4.350 -0.000 0.000 0.306 271 T C -0.259 174.158 174.700 -0.472 0.000 1.224 271 T CA -0.336 61.548 62.100 -0.359 0.000 1.012 271 T CB 0.756 69.516 68.868 -0.179 0.000 1.221 271 T HN 0.132 nan 8.240 nan 0.000 0.499 272 Y N 0.737 120.907 120.300 -0.216 0.000 2.458 272 Y HA 0.261 4.811 4.550 -0.000 0.000 0.256 272 Y C 0.996 176.963 175.900 0.111 0.000 1.159 272 Y CA -0.487 57.476 58.100 -0.228 0.000 1.261 272 Y CB 0.516 38.841 38.460 -0.224 0.000 1.119 272 Y HN 0.637 nan 8.280 nan 0.000 0.524 273 D N 0.667 121.179 120.400 0.186 0.000 2.458 273 D HA 0.004 4.644 4.640 -0.000 0.000 0.243 273 D C 0.211 176.637 176.300 0.210 0.000 1.146 273 D CA 0.267 54.370 54.000 0.172 0.000 0.877 273 D CB 0.705 41.557 40.800 0.086 0.000 1.176 273 D HN -0.090 nan 8.370 nan 0.000 0.461 274 L N 2.281 123.614 121.223 0.182 0.000 2.657 274 L HA 0.442 4.782 4.340 -0.000 0.000 0.152 274 L C 0.454 177.381 176.870 0.094 0.000 1.773 274 L CA 0.590 55.503 54.840 0.122 0.000 3.024 274 L CB -1.717 40.397 42.059 0.091 0.000 3.023 274 L HN 0.939 nan 8.230 nan 0.000 0.780 275 T N -1.155 113.454 114.554 0.093 0.000 0.957 275 T HA -0.061 4.289 4.350 -0.000 0.000 0.730 275 T C -2.457 172.287 174.700 0.074 0.000 0.983 275 T CA -0.743 61.409 62.100 0.088 0.000 3.858 275 T CB -1.847 67.070 68.868 0.083 0.000 2.186 275 T HN 0.377 nan 8.240 nan 0.000 0.390 276 P HA 0.447 nan 4.420 nan 0.000 0.272 276 P C 0.374 177.739 177.300 0.107 0.000 1.240 276 P CA 0.095 63.234 63.100 0.065 0.000 0.791 276 P CB 0.692 32.450 31.700 0.097 0.000 0.978 277 T N -2.477 112.161 114.554 0.140 0.000 2.887 277 T HA 0.217 4.567 4.350 -0.000 0.000 0.288 277 T C 0.703 175.507 174.700 0.174 0.000 1.021 277 T CA -0.565 61.635 62.100 0.167 0.000 1.000 277 T CB 0.833 69.815 68.868 0.190 0.000 1.034 277 T HN 0.344 nan 8.240 nan 0.000 0.467 278 Y N 2.070 122.394 120.300 0.040 0.000 2.298 278 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 278 Y C 2.047 177.904 175.900 -0.073 0.000 1.164 278 Y CA 1.929 60.022 58.100 -0.012 0.000 1.229 278 Y CB -0.096 38.355 38.460 -0.016 0.000 0.977 278 Y HN 0.744 nan 8.280 nan 0.000 0.538 279 E N -0.652 119.453 120.200 -0.159 0.000 2.086 279 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 279 E C 2.095 178.366 176.600 -0.549 0.000 0.975 279 E CA 0.984 57.174 56.400 -0.350 0.000 0.813 279 E CB -1.147 28.448 29.700 -0.174 0.000 0.768 279 E HN 0.568 nan 8.360 nan 0.000 0.457 280 F N 2.425 122.010 119.950 -0.607 0.000 2.126 280 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 280 F C 2.153 177.699 175.800 -0.423 0.000 1.096 280 F CA 1.050 58.714 58.000 -0.559 0.000 1.255 280 F CB -0.275 38.547 39.000 -0.297 0.000 0.997 280 F HN -0.062 nan 8.300 nan 0.000 0.479 281 L N 0.166 121.082 121.223 -0.510 0.000 2.042 281 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 281 L C 2.689 179.179 176.870 -0.632 0.000 1.076 281 L CA 1.571 56.077 54.840 -0.558 0.000 0.749 281 L CB -0.471 41.415 42.059 -0.289 0.000 0.893 281 L HN 0.159 nan 8.230 nan 0.000 0.432 282 R N -0.131 119.965 120.500 -0.673 0.000 2.062 282 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 282 R C 1.998 177.989 176.300 -0.515 0.000 1.128 282 R CA 1.175 56.926 56.100 -0.582 0.000 0.960 282 R CB -0.561 29.351 30.300 -0.647 0.000 0.855 282 R HN 0.509 nan 8.270 nan 0.000 0.432 283 E N 0.302 120.162 120.200 -0.566 0.000 2.047 283 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 283 E C 1.997 178.311 176.600 -0.477 0.000 0.987 283 E CA 1.062 57.161 56.400 -0.502 0.000 0.799 283 E CB -0.129 29.349 29.700 -0.371 0.000 0.752 283 E HN -0.010 nan 8.360 nan 0.000 0.449 284 V N 0.779 120.281 119.914 -0.686 0.000 2.332 284 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 284 V C 2.041 177.701 176.094 -0.724 0.000 1.055 284 V CA 2.285 64.082 62.300 -0.839 0.000 1.038 284 V CB -0.262 30.717 31.823 -1.407 0.000 0.651 284 V HN 0.225 nan 8.190 nan 0.000 0.450 285 S N -1.152 114.206 115.700 -0.570 0.000 2.368 285 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 285 S C 1.700 176.151 174.600 -0.248 0.000 1.030 285 S CA 1.999 59.985 58.200 -0.356 0.000 0.999 285 S CB -0.550 62.474 63.200 -0.294 0.000 0.844 285 S HN 0.838 nan 8.310 nan 0.000 0.459 286 Y N 0.997 121.050 120.300 -0.411 0.000 2.163 286 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 286 Y C 2.035 177.735 175.900 -0.334 0.000 1.136 286 Y CA 1.449 59.303 58.100 -0.411 0.000 1.147 286 Y CB -0.425 37.693 38.460 -0.569 0.000 0.987 286 Y HN 0.164 nan 8.280 nan 0.000 0.509 287 Y N -0.988 119.207 120.300 -0.175 0.000 2.163 287 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 287 Y C 2.272 178.124 175.900 -0.080 0.000 1.136 287 Y CA 1.284 59.294 58.100 -0.151 0.000 1.147 287 Y CB -1.214 37.307 38.460 0.101 0.000 0.987 287 Y HN 0.137 nan 8.280 nan 0.000 0.509 288 F N 0.333 120.224 119.950 -0.098 0.000 2.126 288 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 288 F C 2.685 178.370 175.800 -0.191 0.000 1.096 288 F CA 1.769 59.692 58.000 -0.129 0.000 1.255 288 F CB -1.641 37.280 39.000 -0.130 0.000 0.997 288 F HN 0.150 nan 8.300 nan 0.000 0.479 289 T N -2.902 111.622 114.554 -0.049 0.000 3.055 289 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 289 T C 1.916 176.463 174.700 -0.254 0.000 1.111 289 T CA 0.545 62.560 62.100 -0.141 0.000 1.118 289 T CB -0.069 68.710 68.868 -0.148 0.000 0.909 289 T HN 0.026 nan 8.240 nan 0.000 0.501 290 K N 0.866 121.010 120.400 -0.427 0.000 2.062 290 K HA 0.112 4.432 4.320 -0.000 0.000 0.205 290 K C 2.254 178.631 176.600 -0.372 0.000 1.051 290 K CA 1.178 57.112 56.287 -0.587 0.000 0.941 290 K CB -0.354 31.408 32.500 -1.229 0.000 0.719 290 K HN 0.585 nan 8.250 nan 0.000 0.440 291 I N -0.263 120.161 120.570 -0.243 0.000 2.339 291 I HA -0.020 4.150 4.170 -0.000 0.000 0.245 291 I C 0.707 176.777 176.117 -0.078 0.000 1.096 291 I CA 0.835 62.090 61.300 -0.075 0.000 1.408 291 I CB 0.121 38.132 38.000 0.018 0.000 1.092 291 I HN 0.006 nan 8.210 nan 0.000 0.423 292 I N -1.058 119.446 120.570 -0.109 0.000 2.466 292 I HA 0.569 4.738 4.170 -0.000 0.000 0.279 292 I C -2.363 173.702 176.117 -0.087 0.000 1.033 292 I CA -2.363 58.880 61.300 -0.096 0.000 1.123 292 I CB 1.481 39.416 38.000 -0.109 0.000 1.237 292 I HN -0.150 nan 8.210 nan 0.000 0.460 293 P HA -0.179 nan 4.420 nan 0.000 0.217 293 P C 1.544 178.809 177.300 -0.057 0.000 1.148 293 P CA 1.999 65.054 63.100 -0.076 0.000 0.828 293 P CB 0.198 31.859 31.700 -0.065 0.000 0.783 294 A N -0.700 122.090 122.820 -0.050 0.000 1.978 294 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 294 A C 1.902 179.467 177.584 -0.031 0.000 1.170 294 A CA 1.326 53.341 52.037 -0.038 0.000 0.636 294 A CB -1.598 17.380 19.000 -0.036 0.000 0.810 294 A HN 0.070 nan 8.150 nan 0.000 0.448 295 L N 0.086 121.290 121.223 -0.032 0.000 2.197 295 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 295 L C 2.232 179.095 176.870 -0.012 0.000 1.095 295 L CA 1.871 56.705 54.840 -0.010 0.000 0.764 295 L CB -0.855 41.212 42.059 0.013 0.000 0.897 295 L HN 0.418 nan 8.230 nan 0.000 0.436 296 K N -0.370 120.012 120.400 -0.030 0.000 2.113 296 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 296 K C 1.364 177.950 176.600 -0.024 0.000 1.047 296 K CA 1.500 57.767 56.287 -0.035 0.000 0.928 296 K CB -0.241 32.233 32.500 -0.043 0.000 0.716 296 K HN 0.453 nan 8.250 nan 0.000 0.446 297 N N 0.409 119.098 118.700 -0.018 0.000 2.398 297 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 297 N C -0.298 175.209 175.510 -0.004 0.000 1.122 297 N CA 0.387 53.430 53.050 -0.012 0.000 0.866 297 N CB 0.157 38.637 38.487 -0.012 0.000 0.970 297 N HN -0.005 nan 8.380 nan 0.000 0.462 298 L N 1.526 122.748 121.223 -0.001 0.000 2.289 298 L HA 0.270 4.610 4.340 -0.000 0.000 0.285 298 L C -0.058 176.820 176.870 0.012 0.000 1.049 298 L CA -0.858 53.988 54.840 0.010 0.000 0.804 298 L CB 0.669 42.739 42.059 0.018 0.000 1.195 298 L HN -0.062 nan 8.230 nan 0.000 0.428 299 L N 4.761 125.994 121.223 0.018 0.000 2.499 299 L HA 0.127 4.467 4.340 -0.000 0.000 0.273 299 L C 0.316 177.204 176.870 0.030 0.000 1.195 299 L CA 0.551 55.403 54.840 0.021 0.000 0.882 299 L CB -0.069 42.006 42.059 0.026 0.000 1.133 299 L HN 0.384 nan 8.230 nan 0.000 0.483 300 I N 4.956 125.539 120.570 0.021 0.000 2.441 300 I HA 0.048 4.218 4.170 -0.000 0.000 0.287 300 I C 1.136 177.283 176.117 0.050 0.000 1.049 300 I CA -0.073 61.246 61.300 0.032 0.000 1.381 300 I CB 0.903 38.902 38.000 -0.001 0.000 1.409 300 I HN 0.607 nan 8.210 nan 0.000 0.523 301 L N 5.323 126.591 121.223 0.076 0.000 2.269 301 L HA 0.291 4.630 4.340 -0.000 0.000 0.200 301 L C 0.947 177.875 176.870 0.097 0.000 1.069 301 L CA 0.357 55.244 54.840 0.078 0.000 0.804 301 L CB 0.098 42.204 42.059 0.078 0.000 0.987 301 L HN 0.590 nan 8.230 nan 0.000 0.468 302 R N -1.255 119.333 120.500 0.145 0.000 2.734 302 R HA 0.444 4.784 4.340 -0.000 0.000 0.271 302 R C -1.613 174.858 176.300 0.284 0.000 1.021 302 R CA -0.400 55.817 56.100 0.195 0.000 0.893 302 R CB 2.302 32.715 30.300 0.188 0.000 1.244 302 R HN -0.243 nan 8.270 nan 0.000 0.464 303 T N 1.858 116.595 114.554 0.304 0.000 2.900 303 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 303 T C -1.614 173.314 174.700 0.380 0.000 1.044 303 T CA -0.452 61.818 62.100 0.284 0.000 0.995 303 T CB 0.903 69.905 68.868 0.225 0.000 1.072 303 T HN 0.585 nan 8.240 nan 0.000 0.473 304 W N 1.232 122.556 121.300 0.041 0.000 3.039 304 W HA 0.897 5.557 4.660 -0.000 0.000 0.354 304 W C -1.550 174.930 176.519 -0.065 0.000 1.206 304 W CA -1.300 56.046 57.345 0.002 0.000 1.134 304 W CB 0.662 30.132 29.460 0.018 0.000 1.493 304 W HN 0.813 nan 8.180 nan 0.000 0.591 305 A N 0.620 123.520 122.820 0.132 0.000 2.527 305 A HA 0.999 5.319 4.320 -0.000 0.000 0.293 305 A C -0.568 177.081 177.584 0.109 0.000 1.117 305 A CA -0.398 51.629 52.037 -0.016 0.000 0.723 305 A CB 1.354 20.340 19.000 -0.024 0.000 1.313 305 A HN 1.848 nan 8.150 nan 0.000 0.411 306 G N -1.089 107.736 108.800 0.042 0.000 2.608 306 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 306 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 306 G C -1.957 173.005 174.900 0.104 0.000 1.425 306 G CA -0.543 44.552 45.100 -0.008 0.000 0.787 306 G HN 0.521 nan 8.290 nan 0.000 0.484 307 Y N 0.056 120.461 120.300 0.176 0.000 2.316 307 Y HA 0.517 5.067 4.550 -0.000 0.000 0.331 307 Y C -0.299 175.800 175.900 0.332 0.000 1.083 307 Y CA -1.295 56.897 58.100 0.154 0.000 1.206 307 Y CB 0.685 39.144 38.460 -0.003 0.000 1.195 307 Y HN 0.297 nan 8.280 nan 0.000 0.497 308 Y N 1.046 121.515 120.300 0.283 0.000 2.313 308 Y HA 0.524 5.074 4.550 -0.000 0.000 0.332 308 Y C 0.256 176.245 175.900 0.147 0.000 1.071 308 Y CA -2.139 56.049 58.100 0.147 0.000 1.169 308 Y CB 1.298 39.775 38.460 0.028 0.000 1.192 308 Y HN 0.660 nan 8.280 nan 0.000 0.487 309 A N 5.686 128.632 122.820 0.209 0.000 2.621 309 A HA 0.336 4.656 4.320 -0.000 0.000 0.329 309 A C 0.146 177.771 177.584 0.068 0.000 1.458 309 A CA -0.742 51.356 52.037 0.100 0.000 1.052 309 A CB -0.477 18.566 19.000 0.070 0.000 1.142 309 A HN 0.692 nan 8.150 nan 0.000 0.523 310 K N 1.615 122.093 120.400 0.131 0.000 2.205 310 K HA 0.405 4.725 4.320 -0.000 0.000 0.279 310 K C 0.444 177.044 176.600 -0.001 0.000 1.027 310 K CA -0.028 56.301 56.287 0.070 0.000 0.932 310 K CB 1.083 33.606 32.500 0.038 0.000 1.032 310 K HN 0.760 nan 8.250 nan 0.000 0.466 311 T N -0.576 113.957 114.554 -0.035 0.000 2.952 311 T HA 0.298 4.648 4.350 -0.000 0.000 0.286 311 T C -2.031 172.647 174.700 -0.036 0.000 1.024 311 T CA -2.074 59.962 62.100 -0.107 0.000 1.029 311 T CB 1.502 70.323 68.868 -0.079 0.000 1.094 311 T HN 0.203 nan 8.240 nan 0.000 0.515 312 P HA -0.020 nan 4.420 nan 0.000 0.221 312 P C 0.514 177.867 177.300 0.088 0.000 1.145 312 P CA 1.066 64.178 63.100 0.020 0.000 0.795 312 P CB -0.063 31.655 31.700 0.029 0.000 0.775 313 D N -3.370 117.125 120.400 0.159 0.000 2.538 313 D HA 0.124 4.764 4.640 -0.000 0.000 0.231 313 D C 0.042 176.441 176.300 0.165 0.000 1.229 313 D CA -0.583 53.501 54.000 0.140 0.000 0.828 313 D CB -0.677 40.187 40.800 0.106 0.000 1.035 313 D HN -0.253 nan 8.370 nan 0.000 0.495 314 S N -0.348 115.443 115.700 0.152 0.000 3.402 314 S HA -0.202 4.268 4.470 -0.000 0.000 0.329 314 S C -0.132 174.637 174.600 0.281 0.000 1.194 314 S CA 0.488 58.800 58.200 0.188 0.000 0.951 314 S CB -1.559 61.776 63.200 0.224 0.000 0.975 314 S HN 0.594 nan 8.310 nan 0.000 0.574 315 N N 1.148 120.002 118.700 0.256 0.000 2.319 315 N HA 0.426 5.166 4.740 -0.000 0.000 0.305 315 N C -2.653 172.968 175.510 0.185 0.000 1.103 315 N CA -1.467 51.777 53.050 0.324 0.000 0.815 315 N CB 1.896 40.598 38.487 0.358 0.000 1.288 315 N HN 0.093 nan 8.380 nan 0.000 0.493 316 P HA 0.111 nan 4.420 nan 0.000 0.273 316 P C -1.183 176.094 177.300 -0.038 0.000 1.250 316 P CA -0.335 62.604 63.100 -0.268 0.000 0.793 316 P CB 0.635 31.842 31.700 -0.822 0.000 1.011 317 A N 1.839 124.593 122.820 -0.110 0.000 2.273 317 A HA 0.597 4.917 4.320 -0.000 0.000 0.320 317 A C -0.177 177.366 177.584 -0.070 0.000 1.358 317 A CA -0.618 51.422 52.037 0.007 0.000 0.910 317 A CB -0.511 18.536 19.000 0.078 0.000 1.159 317 A HN 0.405 nan 8.150 nan 0.000 0.526 318 I N 2.727 123.303 120.570 0.010 0.000 2.439 318 I HA 0.665 4.835 4.170 -0.000 0.000 0.283 318 I C 0.466 176.633 176.117 0.083 0.000 1.023 318 I CA -0.099 61.217 61.300 0.027 0.000 1.100 318 I CB 2.050 40.062 38.000 0.021 0.000 1.238 318 I HN 0.809 nan 8.210 nan 0.000 0.445 319 G N 4.047 112.892 108.800 0.074 0.000 2.349 319 G HA2 0.421 4.381 3.960 -0.000 0.000 0.294 319 G HA3 0.421 4.381 3.960 -0.000 0.000 0.294 319 G C -1.870 173.082 174.900 0.087 0.000 1.380 319 G CA -1.068 44.094 45.100 0.105 0.000 0.811 319 G HN 0.474 nan 8.290 nan 0.000 0.519 320 R N 0.041 120.567 120.500 0.044 0.000 2.340 320 R HA 0.528 4.868 4.340 -0.000 0.000 0.300 320 R C 0.022 176.263 176.300 -0.098 0.000 1.069 320 R CA -0.439 55.509 56.100 -0.254 0.000 0.984 320 R CB 0.294 30.437 30.300 -0.262 0.000 1.003 320 R HN 0.284 nan 8.270 nan 0.000 0.459 321 I N 4.600 125.087 120.570 -0.138 0.000 2.325 321 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 321 I C 0.911 177.055 176.117 0.044 0.000 1.019 321 I CA -0.102 61.221 61.300 0.039 0.000 1.302 321 I CB 1.289 39.374 38.000 0.141 0.000 1.401 321 I HN 0.828 nan 8.210 nan 0.000 0.485 322 E N 4.092 124.384 120.200 0.154 0.000 2.170 322 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 322 E C 1.577 178.188 176.600 0.018 0.000 0.981 322 E CA 0.909 57.339 56.400 0.049 0.000 0.830 322 E CB 0.371 30.089 29.700 0.030 0.000 0.775 322 E HN 0.555 nan 8.360 nan 0.000 0.470 323 E N -0.115 120.110 120.200 0.041 0.000 2.435 323 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 323 E C 0.131 176.708 176.600 -0.038 0.000 1.029 323 E CA 0.063 56.463 56.400 -0.000 0.000 0.865 323 E CB -0.021 29.686 29.700 0.011 0.000 0.833 323 E HN 0.127 nan 8.360 nan 0.000 0.510 324 L N 2.159 123.350 121.223 -0.054 0.000 2.313 324 L HA 0.364 4.704 4.340 -0.000 0.000 0.283 324 L C -1.028 175.814 176.870 -0.047 0.000 1.013 324 L CA -0.782 54.001 54.840 -0.094 0.000 0.816 324 L CB 1.471 43.394 42.059 -0.227 0.000 1.236 324 L HN -0.279 nan 8.230 nan 0.000 0.419 325 N N 4.708 123.386 118.700 -0.036 0.000 2.448 325 N HA 0.290 5.030 4.740 -0.000 0.000 0.250 325 N C -1.133 174.388 175.510 0.018 0.000 1.136 325 N CA 0.292 53.335 53.050 -0.012 0.000 0.953 325 N CB 0.004 38.489 38.487 -0.004 0.000 1.251 325 N HN 0.500 nan 8.380 nan 0.000 0.502 326 D N 0.656 121.055 120.400 -0.001 0.000 2.981 326 D HA -0.217 4.423 4.640 -0.000 0.000 0.213 326 D C -1.097 175.257 176.300 0.091 0.000 1.054 326 D CA 0.200 54.226 54.000 0.044 0.000 0.815 326 D CB -1.682 39.210 40.800 0.153 0.000 1.063 326 D HN 0.429 nan 8.370 nan 0.000 0.446 327 Y N 0.909 121.082 120.300 -0.211 0.000 2.328 327 Y HA 0.496 5.046 4.550 -0.000 0.000 0.337 327 Y C -0.738 174.980 175.900 -0.302 0.000 1.008 327 Y CA -0.312 57.694 58.100 -0.156 0.000 1.129 327 Y CB 0.605 38.951 38.460 -0.189 0.000 1.185 327 Y HN -0.060 nan 8.280 nan 0.000 0.476 328 Y N 5.751 125.764 120.300 -0.478 0.000 2.570 328 Y HA 0.609 5.159 4.550 -0.000 0.000 0.345 328 Y C -0.762 174.820 175.900 -0.531 0.000 1.014 328 Y CA -1.263 56.622 58.100 -0.358 0.000 1.063 328 Y CB 1.911 40.265 38.460 -0.178 0.000 1.272 328 Y HN 0.521 nan 8.280 nan 0.000 0.477 329 I N 1.438 121.928 120.570 -0.132 0.000 2.582 329 I HA 0.796 4.965 4.170 -0.000 0.000 0.292 329 I C -1.267 174.827 176.117 -0.039 0.000 1.066 329 I CA -0.758 60.462 61.300 -0.134 0.000 1.053 329 I CB 1.511 39.442 38.000 -0.116 0.000 1.241 329 I HN 0.729 nan 8.210 nan 0.000 0.421 330 A N 6.475 129.283 122.820 -0.020 0.000 2.984 330 A HA 0.878 5.198 4.320 -0.000 0.000 0.320 330 A C -0.929 176.652 177.584 -0.006 0.000 1.142 330 A CA -0.025 52.021 52.037 0.015 0.000 0.772 330 A CB 0.630 19.710 19.000 0.132 0.000 1.195 330 A HN 0.931 nan 8.150 nan 0.000 0.459 331 A N 0.020 122.662 122.820 -0.297 0.000 2.594 331 A HA 0.857 5.177 4.320 -0.000 0.000 0.295 331 A C 0.421 177.708 177.584 -0.495 0.000 1.071 331 A CA -0.047 51.820 52.037 -0.283 0.000 0.685 331 A CB 0.824 19.808 19.000 -0.027 0.000 1.285 331 A HN 2.407 nan 8.150 nan 0.000 0.405 332 G N -0.442 108.143 108.800 -0.358 0.000 2.392 332 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 332 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 332 G C -0.050 174.648 174.900 -0.336 0.000 1.097 332 G CA 0.233 45.180 45.100 -0.255 0.000 0.840 332 G HN 0.968 nan 8.290 nan 0.000 0.492 333 F N 1.194 121.082 119.950 -0.103 0.000 2.811 333 F HA 0.231 4.758 4.527 -0.000 0.000 0.301 333 F C 1.966 177.466 175.800 -0.501 0.000 1.151 333 F CA 0.823 58.677 58.000 -0.243 0.000 1.412 333 F CB 0.269 39.157 39.000 -0.187 0.000 1.113 333 F HN 0.375 nan 8.300 nan 0.000 0.579 334 S N 0.280 115.854 115.700 -0.211 0.000 3.521 334 S HA -0.165 4.305 4.470 -0.000 0.000 0.362 334 S C 1.477 175.697 174.600 -0.634 0.000 1.044 334 S CA 0.680 58.714 58.200 -0.278 0.000 1.091 334 S CB -1.853 61.278 63.200 -0.116 0.000 0.908 334 S HN 1.041 nan 8.310 nan 0.000 0.473 335 G N 0.786 109.066 108.800 -0.866 0.000 2.195 335 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 335 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 335 G C -0.017 174.613 174.900 -0.450 0.000 0.990 335 G CA 0.264 44.559 45.100 -1.340 0.000 0.639 335 G HN 1.328 nan 8.290 nan 0.000 0.514 336 H N -0.907 118.104 119.070 -0.099 0.000 2.637 336 H HA 0.504 5.060 4.556 -0.000 0.000 0.245 336 H C 1.487 176.875 175.328 0.101 0.000 1.190 336 H CA 0.406 56.501 56.048 0.079 0.000 0.934 336 H CB 0.113 30.014 29.762 0.232 0.000 1.950 336 H HN 0.339 nan 8.280 nan 0.000 0.614 337 G N 0.788 109.585 108.800 -0.006 0.000 2.511 337 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 337 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 337 G C 1.190 175.949 174.900 -0.235 0.000 1.133 337 G CA 0.109 45.058 45.100 -0.252 0.000 0.792 337 G HN 0.433 nan 8.290 nan 0.000 0.539 338 F N 2.206 122.099 119.950 -0.096 0.000 2.084 338 F HA -0.103 4.424 4.527 -0.000 0.000 0.296 338 F C 2.794 178.677 175.800 0.138 0.000 1.111 338 F CA 2.046 60.049 58.000 0.007 0.000 1.224 338 F CB -0.089 38.944 39.000 0.054 0.000 0.991 338 F HN 0.193 nan 8.300 nan 0.000 0.471 339 M N -0.196 119.294 119.600 -0.183 0.000 2.202 339 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 339 M C 2.015 178.338 176.300 0.038 0.000 1.063 339 M CA 1.988 57.200 55.300 -0.147 0.000 1.097 339 M CB -0.919 31.692 32.600 0.018 0.000 1.382 339 M HN 0.300 nan 8.290 nan 0.000 0.413 340 M N 0.762 120.320 119.600 -0.070 0.000 2.394 340 M HA 0.039 4.519 4.480 -0.000 0.000 0.264 340 M C 2.568 178.717 176.300 -0.251 0.000 1.073 340 M CA 1.077 56.292 55.300 -0.143 0.000 1.111 340 M CB -0.453 32.056 32.600 -0.151 0.000 1.401 340 M HN 0.571 nan 8.290 nan 0.000 0.448 341 A N 1.451 124.079 122.820 -0.320 0.000 1.884 341 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 341 A C -0.357 176.950 177.584 -0.461 0.000 1.197 341 A CA 1.867 53.661 52.037 -0.405 0.000 0.637 341 A CB -2.084 16.705 19.000 -0.351 0.000 0.827 341 A HN 0.291 nan 8.150 nan 0.000 0.450 342 P HA -0.162 nan 4.420 nan 0.000 0.216 342 P C 1.735 178.818 177.300 -0.362 0.000 1.153 342 P CA 2.127 64.836 63.100 -0.651 0.000 0.858 342 P CB -0.134 31.021 31.700 -0.908 0.000 0.789 343 A N -0.424 122.223 122.820 -0.289 0.000 1.898 343 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 343 A C 2.296 179.790 177.584 -0.150 0.000 1.181 343 A CA 1.981 53.913 52.037 -0.175 0.000 0.620 343 A CB -1.853 17.067 19.000 -0.133 0.000 0.819 343 A HN 0.196 nan 8.150 nan 0.000 0.442 344 V N -1.162 118.649 119.914 -0.172 0.000 2.626 344 V HA -0.008 4.112 4.120 -0.000 0.000 0.252 344 V C 2.161 178.180 176.094 -0.124 0.000 1.067 344 V CA 2.112 64.343 62.300 -0.116 0.000 1.081 344 V CB -1.479 30.308 31.823 -0.061 0.000 0.686 344 V HN 0.402 nan 8.190 nan 0.000 0.468 345 G N -0.132 108.554 108.800 -0.190 0.000 2.480 345 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.216 345 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.216 345 G C 1.463 176.272 174.900 -0.152 0.000 1.200 345 G CA 1.061 46.045 45.100 -0.193 0.000 0.782 345 G HN 0.631 nan 8.290 nan 0.000 0.554 346 E N -0.320 119.798 120.200 -0.137 0.000 2.049 346 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 346 E C 2.613 179.165 176.600 -0.079 0.000 1.007 346 E CA 1.356 57.698 56.400 -0.098 0.000 0.809 346 E CB -0.189 29.467 29.700 -0.073 0.000 0.749 346 E HN 0.479 nan 8.360 nan 0.000 0.450 347 M N -0.257 119.305 119.600 -0.064 0.000 2.065 347 M HA -0.207 4.273 4.480 -0.000 0.000 0.259 347 M C 2.353 178.626 176.300 -0.045 0.000 1.069 347 M CA 1.378 56.659 55.300 -0.031 0.000 1.110 347 M CB -0.161 32.440 32.600 0.002 0.000 1.328 347 M HN 0.076 nan 8.290 nan 0.000 0.405 348 V N 0.281 120.153 119.914 -0.070 0.000 2.295 348 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 348 V C 2.601 178.592 176.094 -0.172 0.000 1.049 348 V CA 1.979 64.210 62.300 -0.116 0.000 1.024 348 V CB -1.343 30.406 31.823 -0.123 0.000 0.648 348 V HN 0.556 nan 8.190 nan 0.000 0.447 349 A N -0.207 122.522 122.820 -0.151 0.000 1.873 349 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 349 A C 2.174 179.685 177.584 -0.121 0.000 1.193 349 A CA 2.334 54.281 52.037 -0.151 0.000 0.629 349 A CB -0.651 18.264 19.000 -0.141 0.000 0.826 349 A HN 0.632 nan 8.150 nan 0.000 0.447 350 E N -0.424 119.725 120.200 -0.086 0.000 2.085 350 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 350 E C 2.024 178.602 176.600 -0.036 0.000 0.994 350 E CA 1.101 57.470 56.400 -0.053 0.000 0.801 350 E CB -0.304 29.376 29.700 -0.033 0.000 0.743 350 E HN 0.627 nan 8.360 nan 0.000 0.453 351 L N 0.826 122.028 121.223 -0.036 0.000 1.970 351 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 351 L C 2.427 179.291 176.870 -0.010 0.000 1.071 351 L CA 0.863 55.712 54.840 0.016 0.000 0.751 351 L CB -0.440 41.657 42.059 0.063 0.000 0.889 351 L HN 0.233 nan 8.230 nan 0.000 0.432 352 I N -0.769 119.688 120.570 -0.188 0.000 2.248 352 I HA -0.318 3.851 4.170 -0.000 0.000 0.248 352 I C 2.423 178.504 176.117 -0.059 0.000 1.107 352 I CA 1.914 63.085 61.300 -0.215 0.000 1.373 352 I CB -1.348 36.464 38.000 -0.313 0.000 1.055 352 I HN 0.328 nan 8.210 nan 0.000 0.418 353 T N -0.880 113.639 114.554 -0.058 0.000 3.023 353 T HA 0.090 4.440 4.350 -0.000 0.000 0.249 353 T C 1.744 176.434 174.700 -0.015 0.000 1.050 353 T CA 0.657 62.733 62.100 -0.041 0.000 1.088 353 T CB 0.506 69.338 68.868 -0.061 0.000 0.946 353 T HN 0.230 nan 8.240 nan 0.000 0.480 354 K N -1.153 119.243 120.400 -0.006 0.000 2.538 354 K HA 0.358 4.678 4.320 -0.000 0.000 0.215 354 K C 1.162 177.774 176.600 0.019 0.000 1.345 354 K CA 0.556 56.845 56.287 0.004 0.000 0.985 354 K CB 1.347 33.845 32.500 -0.004 0.000 1.116 354 K HN 0.195 nan 8.250 nan 0.000 0.582 355 G N 2.005 110.825 108.800 0.034 0.000 2.195 355 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 355 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 355 G C -0.295 174.635 174.900 0.050 0.000 0.984 355 G CA 0.937 46.070 45.100 0.054 0.000 0.633 355 G HN 0.283 nan 8.290 nan 0.000 0.525 356 K N -0.488 119.932 120.400 0.034 0.000 2.548 356 K HA 0.795 5.115 4.320 -0.000 0.000 0.282 356 K C -0.427 176.185 176.600 0.020 0.000 1.006 356 K CA -0.249 56.056 56.287 0.031 0.000 0.892 356 K CB 0.824 33.339 32.500 0.024 0.000 1.499 356 K HN 0.725 nan 8.250 nan 0.000 0.433 357 T N -2.445 112.122 114.554 0.022 0.000 2.893 357 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 357 T C 0.436 175.142 174.700 0.009 0.000 1.028 357 T CA -1.010 61.098 62.100 0.014 0.000 0.995 357 T CB 1.841 70.724 68.868 0.024 0.000 1.051 357 T HN 0.528 nan 8.240 nan 0.000 0.470 358 K N 0.401 120.802 120.400 0.001 0.000 2.001 358 K HA -0.041 4.279 4.320 -0.000 0.000 0.214 358 K C 0.967 177.566 176.600 -0.002 0.000 1.050 358 K CA 1.041 57.327 56.287 -0.002 0.000 0.934 358 K CB -0.321 32.174 32.500 -0.008 0.000 0.718 358 K HN 0.515 nan 8.250 nan 0.000 0.443 359 L N 1.724 122.947 121.223 -0.001 0.000 2.476 359 L HA 0.027 4.367 4.340 -0.000 0.000 0.264 359 L C -1.853 175.022 176.870 0.008 0.000 1.224 359 L CA -0.959 53.880 54.840 -0.003 0.000 0.821 359 L CB -0.461 41.603 42.059 0.008 0.000 1.101 359 L HN 0.160 nan 8.230 nan 0.000 0.488 360 P HA 0.014 nan 4.420 nan 0.000 0.230 360 P C 1.009 178.330 177.300 0.035 0.000 1.791 360 P CA 0.107 63.193 63.100 -0.024 0.000 1.020 360 P CB 0.307 31.934 31.700 -0.121 0.000 1.977 361 V N 2.280 122.257 119.914 0.105 0.000 2.720 361 V HA -0.210 3.910 4.120 -0.000 0.000 0.256 361 V C 2.335 178.527 176.094 0.163 0.000 1.082 361 V CA 2.088 64.519 62.300 0.218 0.000 1.101 361 V CB -0.681 31.244 31.823 0.170 0.000 0.693 361 V HN 0.328 nan 8.190 nan 0.000 0.479 362 E N -0.858 119.385 120.200 0.071 0.000 2.338 362 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 362 E C 2.138 178.724 176.600 -0.023 0.000 1.007 362 E CA 1.331 57.752 56.400 0.035 0.000 0.849 362 E CB -0.999 28.716 29.700 0.024 0.000 0.774 362 E HN 0.877 nan 8.360 nan 0.000 0.506 363 W N 1.294 122.393 121.300 -0.334 0.000 2.350 363 W HA -0.203 4.457 4.660 -0.000 0.000 0.289 363 W C 0.220 176.430 176.519 -0.515 0.000 1.215 363 W CA 1.001 58.037 57.345 -0.515 0.000 1.236 363 W CB -0.077 28.902 29.460 -0.801 0.000 1.130 363 W HN 0.053 nan 8.180 nan 0.000 0.541 364 Y N 0.974 121.301 120.300 0.044 0.000 2.645 364 Y HA 0.087 4.637 4.550 -0.000 0.000 0.307 364 Y C 0.280 176.115 175.900 -0.108 0.000 1.151 364 Y CA -0.572 57.498 58.100 -0.049 0.000 1.291 364 Y CB -0.914 37.569 38.460 0.039 0.000 1.135 364 Y HN -0.293 nan 8.280 nan 0.000 0.523 365 D N 2.201 122.548 120.400 -0.088 0.000 2.451 365 D HA -0.031 4.609 4.640 -0.000 0.000 0.254 365 D C -1.619 174.585 176.300 -0.159 0.000 1.204 365 D CA -1.694 52.259 54.000 -0.079 0.000 0.896 365 D CB 1.262 42.007 40.800 -0.093 0.000 1.136 365 D HN 0.108 nan 8.370 nan 0.000 0.499 366 P HA -0.166 nan 4.420 nan 0.000 0.217 366 P C 0.520 177.667 177.300 -0.255 0.000 1.148 366 P CA 1.247 64.238 63.100 -0.181 0.000 0.828 366 P CB -0.029 31.468 31.700 -0.338 0.000 0.783 367 Y N -0.549 119.708 120.300 -0.072 0.000 2.511 367 Y HA 0.023 4.573 4.550 -0.000 0.000 0.279 367 Y C 2.355 178.158 175.900 -0.163 0.000 1.157 367 Y CA 0.139 58.198 58.100 -0.069 0.000 1.300 367 Y CB -0.761 37.664 38.460 -0.059 0.000 1.052 367 Y HN -0.018 nan 8.280 nan 0.000 0.529 368 R N -0.565 119.776 120.500 -0.266 0.000 2.159 368 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 368 R C 1.028 177.117 176.300 -0.353 0.000 1.131 368 R CA 1.839 57.692 56.100 -0.411 0.000 0.982 368 R CB -1.059 28.847 30.300 -0.657 0.000 0.868 368 R HN 0.209 nan 8.270 nan 0.000 0.453 369 F N 2.228 122.157 119.950 -0.036 0.000 2.187 369 F HA -0.006 4.521 4.527 -0.000 0.000 0.295 369 F C 2.657 178.447 175.800 -0.016 0.000 1.091 369 F CA 1.339 59.317 58.000 -0.037 0.000 1.308 369 F CB -0.570 38.404 39.000 -0.043 0.000 1.030 369 F HN 0.192 nan 8.300 nan 0.000 0.487 370 E N 0.717 121.028 120.200 0.185 0.000 2.072 370 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 370 E C 2.047 178.687 176.600 0.065 0.000 0.985 370 E CA 1.043 57.512 56.400 0.115 0.000 0.801 370 E CB -0.454 29.319 29.700 0.122 0.000 0.750 370 E HN 0.178 nan 8.360 nan 0.000 0.452 371 R N 0.060 120.586 120.500 0.043 0.000 2.341 371 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 371 R C 1.368 177.659 176.300 -0.015 0.000 1.082 371 R CA 1.046 57.146 56.100 0.000 0.000 1.017 371 R CB -0.452 29.833 30.300 -0.026 0.000 0.860 371 R HN 0.544 nan 8.270 nan 0.000 0.473 372 G N 0.118 108.917 108.800 -0.001 0.000 2.162 372 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 372 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 372 G C -0.341 174.533 174.900 -0.044 0.000 0.976 372 G CA 0.368 45.465 45.100 -0.005 0.000 0.655 372 G HN 0.473 nan 8.290 nan 0.000 0.533 373 E N 0.734 120.873 120.200 -0.101 0.000 2.026 373 E HA 0.461 4.811 4.350 -0.000 0.000 0.253 373 E C 0.720 177.175 176.600 -0.242 0.000 1.056 373 E CA -0.423 55.882 56.400 -0.159 0.000 0.927 373 E CB 0.481 30.073 29.700 -0.179 0.000 1.172 373 E HN 0.432 nan 8.360 nan 0.000 0.445 374 L N 2.552 123.678 121.223 -0.160 0.000 2.371 374 L HA 0.320 4.660 4.340 -0.000 0.000 0.272 374 L C 1.042 177.777 176.870 -0.224 0.000 1.124 374 L CA -0.699 54.044 54.840 -0.161 0.000 0.816 374 L CB 0.370 42.417 42.059 -0.020 0.000 1.129 374 L HN 0.296 nan 8.230 nan 0.000 0.448 375 R N 0.000 120.315 120.500 -0.309 0.000 2.786 375 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 375 R CA 0.000 55.876 56.100 -0.373 0.000 0.921 375 R CB 0.000 29.827 30.300 -0.789 0.000 0.687 375 R HN 0.000 nan 8.270 nan 0.000 0.535