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 2ht7_1_A DATA FIRST_RESID 83 DATA SEQUENCE TYMNNTEAIc DAKGFAPFSK DNGIRIGSRG HIFVIREPFV ScSPIEcRTF DATA SEQUENCE FLTQGSLLND KHSNGTVKDR SPFRTLMSVE VGQSPNYQAR FEAVAWSATA DATA SEQUENCE cHDGKKWMTV GVTGPDSKAV AVIHYGGVPT DVVNSWAGDI LRTQESScTc DATA SEQUENCE IQGDcYWVMT DGPANRQAQY RIYKANQGRI IGQTDISFNG GHIEEcScYP DATA SEQUENCE NDGKVEcVcR DGWTGTNRPV LVISXPDLSY RVGYLcAGIP SDTPRGEQXF DATA SEQUENCE TXGScTSPMG XNQGYGVKGF GFRQGTDVWM GRTISRTSRS GFEILRIKNG DATA SEQUENCE WTQTSKEQIR XKQVVVDNLN WSGYSGSFTL SGKDcLVPcF WVEMIRGKPE DATA SEQUENCE EXKTIWTSSS SIVMcGVDYE VADWSWHDGA ILPFDI 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 83 T HA 0.000 nan 4.350 nan 0.000 0.228 83 T C 0.000 174.629 174.700 -0.118 0.000 1.109 83 T CA 0.000 62.019 62.100 -0.136 0.000 1.349 83 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 84 Y N 0.941 121.268 120.300 0.044 0.000 2.304 84 Y HA 0.489 5.048 4.550 0.014 0.000 0.327 84 Y C 1.027 176.959 175.900 0.054 0.000 1.209 84 Y CA -0.766 57.364 58.100 0.050 0.000 1.299 84 Y CB 0.709 39.198 38.460 0.048 0.000 1.249 84 Y HN 0.344 nan 8.280 nan 0.000 0.519 85 M N 3.370 123.126 119.600 0.259 0.000 2.194 85 M HA 0.020 4.506 4.480 0.010 0.000 0.347 85 M C 0.826 177.213 176.300 0.145 0.000 1.439 85 M CA -0.108 55.291 55.300 0.165 0.000 1.131 85 M CB 0.567 33.258 32.600 0.151 0.000 1.733 85 M HN 0.764 nan 8.290 nan 0.000 0.467 86 N N 2.493 121.262 118.700 0.114 0.000 2.013 86 N HA -0.147 4.599 4.740 0.010 0.000 0.195 86 N C 0.094 175.654 175.510 0.084 0.000 1.051 86 N CA 1.179 54.283 53.050 0.090 0.000 0.851 86 N CB -0.217 38.313 38.487 0.071 0.000 1.044 86 N HN 0.624 nan 8.380 nan 0.000 0.422 87 N N -0.160 118.591 118.700 0.084 0.000 2.696 87 N HA -0.138 4.608 4.740 0.010 0.000 0.256 87 N C 0.025 175.575 175.510 0.066 0.000 1.031 87 N CA 1.123 54.225 53.050 0.087 0.000 0.730 87 N CB -1.302 37.251 38.487 0.110 0.000 0.894 87 N HN 0.553 nan 8.380 nan 0.000 0.544 88 T N -4.408 110.178 114.554 0.053 0.000 3.043 88 T HA 0.229 4.585 4.350 0.010 0.000 0.272 88 T C 0.551 175.271 174.700 0.032 0.000 0.990 88 T CA -0.289 61.833 62.100 0.035 0.000 0.897 88 T CB 0.871 69.757 68.868 0.031 0.000 1.111 88 T HN 0.128 nan 8.240 nan 0.000 0.529 89 E N 1.713 121.938 120.200 0.041 0.000 2.369 89 E HA 0.642 4.998 4.350 0.010 0.000 0.255 89 E C 0.185 176.810 176.600 0.042 0.000 1.172 89 E CA -0.233 56.189 56.400 0.036 0.000 0.932 89 E CB 0.482 30.204 29.700 0.036 0.000 1.040 89 E HN 0.505 nan 8.360 nan 0.000 0.454 90 A N 1.397 124.237 122.820 0.032 0.000 2.286 90 A HA 0.325 4.652 4.320 0.010 0.000 0.286 90 A C -0.222 177.391 177.584 0.048 0.000 1.097 90 A CA -0.593 51.466 52.037 0.036 0.000 0.821 90 A CB 0.336 19.346 19.000 0.016 0.000 1.076 90 A HN 0.457 nan 8.150 nan 0.000 0.490 91 I N 0.904 121.518 120.570 0.073 0.000 2.692 91 I HA 0.002 4.178 4.170 0.010 0.000 0.284 91 I C 0.468 176.590 176.117 0.007 0.000 1.159 91 I CA -0.053 61.285 61.300 0.064 0.000 1.423 91 I CB 0.227 38.297 38.000 0.117 0.000 1.380 91 I HN 0.567 nan 8.210 nan 0.000 0.580 92 c N 5.111 123.689 118.600 -0.036 0.000 2.644 92 c HA 0.026 4.602 4.570 0.010 0.000 0.417 92 c C 0.820 174.880 174.090 -0.050 0.000 1.304 92 c CA -0.546 55.752 56.329 -0.053 0.000 2.035 92 c CB -0.033 42.426 42.510 -0.086 0.000 2.673 92 c HN 0.645 nan 8.230 nan 0.000 0.602 93 D N 1.507 121.891 120.400 -0.027 0.000 2.336 93 D HA 0.481 5.127 4.640 0.010 0.000 0.249 93 D C -0.100 176.190 176.300 -0.016 0.000 1.213 93 D CA 0.281 54.288 54.000 0.011 0.000 0.870 93 D CB 0.565 41.370 40.800 0.007 0.000 1.076 93 D HN 0.744 nan 8.370 nan 0.000 0.483 94 A N 3.986 126.809 122.820 0.005 0.000 2.337 94 A HA 0.445 4.771 4.320 0.010 0.000 0.331 94 A C 0.766 178.415 177.584 0.109 0.000 1.137 94 A CA -0.657 51.307 52.037 -0.122 0.000 0.807 94 A CB 1.232 19.919 19.000 -0.521 0.000 1.250 94 A HN 0.608 nan 8.150 nan 0.000 0.468 95 K N 0.494 120.912 120.400 0.031 0.000 2.352 95 K HA 0.324 4.650 4.320 0.010 0.000 0.194 95 K C 0.730 177.492 176.600 0.270 0.000 1.038 95 K CA 0.758 57.184 56.287 0.232 0.000 1.023 95 K CB 0.652 33.208 32.500 0.092 0.000 0.840 95 K HN 0.867 nan 8.250 nan 0.000 0.519 96 G N 0.097 108.795 108.800 -0.171 0.000 2.488 96 G HA2 0.482 4.448 3.960 0.010 0.000 0.301 96 G HA3 0.482 4.448 3.960 0.010 0.000 0.301 96 G C -1.881 172.675 174.900 -0.573 0.000 1.339 96 G CA -0.850 44.114 45.100 -0.226 0.000 0.803 96 G HN -0.039 nan 8.290 nan 0.000 0.482 97 F N 0.048 119.945 119.950 -0.089 0.000 2.577 97 F HA 0.815 5.348 4.527 0.009 0.000 0.318 97 F C 0.578 176.345 175.800 -0.054 0.000 1.065 97 F CA -0.653 57.287 58.000 -0.101 0.000 0.929 97 F CB 2.579 41.528 39.000 -0.085 0.000 1.237 97 F HN 0.705 nan 8.300 nan 0.000 0.468 98 A N 2.429 125.284 122.820 0.058 0.000 2.340 98 A HA 0.800 5.126 4.320 0.010 0.000 0.331 98 A C -2.754 174.745 177.584 -0.141 0.000 1.140 98 A CA -1.980 50.037 52.037 -0.034 0.000 0.801 98 A CB 0.783 19.745 19.000 -0.063 0.000 1.234 98 A HN 0.427 nan 8.150 nan 0.000 0.469 99 P HA -0.010 nan 4.420 nan 0.000 0.262 99 P C 0.023 177.238 177.300 -0.140 0.000 1.199 99 P CA 0.235 63.083 63.100 -0.421 0.000 0.763 99 P CB 0.419 31.629 31.700 -0.817 0.000 0.790 100 F N 3.629 123.437 119.950 -0.237 0.000 2.148 100 F HA 0.030 4.561 4.527 0.007 0.000 0.285 100 F C 1.106 176.833 175.800 -0.122 0.000 1.092 100 F CA 1.018 58.941 58.000 -0.130 0.000 1.218 100 F CB -0.261 38.702 39.000 -0.062 0.000 1.059 100 F HN 0.420 nan 8.300 nan 0.000 0.490 101 S N -0.668 115.062 115.700 0.050 0.000 2.752 101 S HA 0.550 5.026 4.470 0.010 0.000 0.284 101 S C -1.155 173.376 174.600 -0.115 0.000 1.189 101 S CA -0.908 57.245 58.200 -0.079 0.000 0.835 101 S CB 2.806 65.863 63.200 -0.239 0.000 1.192 101 S HN 0.250 nan 8.310 nan 0.000 0.506 102 K N 0.338 120.687 120.400 -0.086 0.000 2.582 102 K HA 0.257 4.583 4.320 0.010 0.000 0.259 102 K C -0.906 175.667 176.600 -0.045 0.000 0.973 102 K CA -0.172 56.087 56.287 -0.048 0.000 0.880 102 K CB 1.157 33.659 32.500 0.004 0.000 1.310 102 K HN 0.793 nan 8.250 nan 0.000 0.443 103 D N 2.687 123.051 120.400 -0.059 0.000 2.213 103 D HA -0.076 4.570 4.640 0.010 0.000 0.205 103 D C -0.150 176.126 176.300 -0.040 0.000 0.961 103 D CA 0.678 54.635 54.000 -0.071 0.000 0.853 103 D CB -0.141 40.591 40.800 -0.113 0.000 0.967 103 D HN 0.767 nan 8.370 nan 0.000 0.496 104 N N -0.623 118.073 118.700 -0.007 0.000 2.747 104 N HA -0.177 4.569 4.740 0.010 0.000 0.249 104 N C 1.106 176.616 175.510 -0.000 0.000 1.107 104 N CA -0.082 52.980 53.050 0.020 0.000 0.707 104 N CB -0.936 37.566 38.487 0.024 0.000 1.054 104 N HN 0.457 nan 8.380 nan 0.000 0.555 105 G N 0.701 109.483 108.800 -0.030 0.000 2.459 105 G HA2 -0.226 3.740 3.960 0.010 0.000 0.217 105 G HA3 -0.226 3.740 3.960 0.010 0.000 0.217 105 G C 1.329 176.217 174.900 -0.020 0.000 1.183 105 G CA 1.224 46.286 45.100 -0.062 0.000 0.776 105 G HN 0.448 nan 8.290 nan 0.000 0.552 106 I N 0.208 120.796 120.570 0.030 0.000 2.208 106 I HA -0.192 3.984 4.170 0.010 0.000 0.245 106 I C 3.092 179.338 176.117 0.215 0.000 1.097 106 I CA 1.170 62.528 61.300 0.098 0.000 1.363 106 I CB -0.280 37.791 38.000 0.120 0.000 1.051 106 I HN 0.119 nan 8.210 nan 0.000 0.413 107 R N 0.839 121.439 120.500 0.166 0.000 2.070 107 R HA -0.136 4.210 4.340 0.010 0.000 0.233 107 R C 2.365 178.686 176.300 0.035 0.000 1.137 107 R CA 1.559 57.746 56.100 0.144 0.000 0.945 107 R CB -0.446 29.914 30.300 0.099 0.000 0.845 107 R HN 0.303 nan 8.270 nan 0.000 0.430 108 I N 0.222 120.794 120.570 0.003 0.000 2.194 108 I HA -0.224 3.953 4.170 0.010 0.000 0.246 108 I C 2.417 178.485 176.117 -0.082 0.000 1.093 108 I CA 1.562 62.832 61.300 -0.050 0.000 1.355 108 I CB -0.735 37.230 38.000 -0.059 0.000 1.046 108 I HN 0.376 nan 8.210 nan 0.000 0.413 109 G N -0.469 108.300 108.800 -0.051 0.000 2.564 109 G HA2 -0.254 3.712 3.960 0.010 0.000 0.216 109 G HA3 -0.254 3.712 3.960 0.010 0.000 0.216 109 G C 1.683 176.505 174.900 -0.131 0.000 1.124 109 G CA 0.995 46.055 45.100 -0.066 0.000 0.764 109 G HN 0.388 nan 8.290 nan 0.000 0.550 110 S N 0.034 115.574 115.700 -0.268 0.000 2.368 110 S HA -0.096 4.380 4.470 0.010 0.000 0.225 110 S C 2.276 176.657 174.600 -0.367 0.000 1.030 110 S CA 1.755 59.564 58.200 -0.651 0.000 0.999 110 S CB -0.070 62.721 63.200 -0.681 0.000 0.844 110 S HN 0.601 nan 8.310 nan 0.000 0.459 111 R N -0.403 119.959 120.500 -0.229 0.000 2.342 111 R HA 0.300 4.646 4.340 0.010 0.000 0.204 111 R C 1.184 177.391 176.300 -0.154 0.000 0.882 111 R CA 0.624 56.624 56.100 -0.167 0.000 1.041 111 R CB -0.329 29.884 30.300 -0.146 0.000 1.188 111 R HN 0.341 nan 8.270 nan 0.000 0.598 112 G N -0.332 108.372 108.800 -0.160 0.000 2.588 112 G HA2 0.093 4.059 3.960 0.010 0.000 0.278 112 G HA3 0.093 4.059 3.960 0.010 0.000 0.278 112 G C -1.054 173.776 174.900 -0.117 0.000 1.307 112 G CA -0.552 44.426 45.100 -0.203 0.000 1.016 112 G HN 0.462 nan 8.290 nan 0.000 0.503 113 H N 0.094 119.056 119.070 -0.181 0.000 2.628 113 H HA 0.243 4.805 4.556 0.009 0.000 0.250 113 H C -0.317 174.758 175.328 -0.422 0.000 1.442 113 H CA -0.857 55.016 56.048 -0.292 0.000 1.282 113 H CB 0.473 30.041 29.762 -0.324 0.000 1.487 113 H HN 0.002 nan 8.280 nan 0.000 0.544 114 I N 2.245 122.687 120.570 -0.214 0.000 2.392 114 I HA 0.101 4.277 4.170 0.010 0.000 0.295 114 I C 0.347 176.320 176.117 -0.240 0.000 0.985 114 I CA -0.757 60.390 61.300 -0.254 0.000 1.221 114 I CB 0.507 38.404 38.000 -0.172 0.000 1.366 114 I HN 0.401 nan 8.210 nan 0.000 0.467 115 F N 4.378 124.195 119.950 -0.223 0.000 2.543 115 F HA 0.062 4.593 4.527 0.007 0.000 0.375 115 F C 0.893 176.588 175.800 -0.175 0.000 1.075 115 F CA -0.203 57.689 58.000 -0.179 0.000 1.225 115 F CB 1.043 39.946 39.000 -0.161 0.000 1.099 115 F HN 0.219 nan 8.300 nan 0.000 0.561 116 V N 7.730 127.731 119.914 0.145 0.000 2.421 116 V HA 0.188 4.314 4.120 0.010 0.000 0.271 116 V C -0.135 176.008 176.094 0.082 0.000 1.031 116 V CA -0.060 62.280 62.300 0.066 0.000 1.032 116 V CB -0.737 31.135 31.823 0.082 0.000 1.009 116 V HN 0.605 nan 8.190 nan 0.000 0.477 117 I N 4.908 125.492 120.570 0.024 0.000 3.617 117 I HA 0.964 5.140 4.170 0.010 0.000 0.283 117 I C -0.391 175.748 176.117 0.036 0.000 1.160 117 I CA -1.174 60.138 61.300 0.020 0.000 1.084 117 I CB 1.741 39.677 38.000 -0.108 0.000 1.365 117 I HN 0.605 nan 8.210 nan 0.000 0.494 118 R N -0.317 120.213 120.500 0.050 0.000 2.709 118 R HA 0.392 4.738 4.340 0.010 0.000 0.270 118 R C -1.617 174.713 176.300 0.050 0.000 1.038 118 R CA -0.509 55.609 56.100 0.030 0.000 0.872 118 R CB 0.860 31.171 30.300 0.018 0.000 1.259 118 R HN 0.744 nan 8.270 nan 0.000 0.473 119 E N 1.699 121.915 120.200 0.027 0.000 2.246 119 E HA -0.160 4.197 4.350 0.010 0.000 0.173 119 E C -2.093 174.529 176.600 0.038 0.000 1.532 119 E CA 0.814 57.286 56.400 0.120 0.000 0.672 119 E CB -0.421 29.407 29.700 0.213 0.000 1.078 119 E HN 0.382 nan 8.360 nan 0.000 0.338 120 P HA -0.009 nan 4.420 nan 0.000 0.225 120 P C -0.295 176.495 177.300 -0.849 0.000 1.813 120 P CA -0.203 62.694 63.100 -0.338 0.000 1.013 120 P CB -0.806 30.765 31.700 -0.215 0.000 1.961 121 F N 0.381 119.759 119.950 -0.952 0.000 2.444 121 F HA 0.438 4.972 4.527 0.012 0.000 0.331 121 F C -0.197 175.188 175.800 -0.691 0.000 1.167 121 F CA -0.954 56.242 58.000 -1.341 0.000 1.262 121 F CB 0.124 38.849 39.000 -0.458 0.000 1.196 121 F HN -0.170 nan 8.300 nan 0.000 0.583 122 V N 1.670 121.298 119.914 -0.478 0.000 2.495 122 V HA 0.577 4.703 4.120 0.010 0.000 0.298 122 V C -0.389 175.591 176.094 -0.190 0.000 1.031 122 V CA -0.539 61.498 62.300 -0.439 0.000 0.871 122 V CB 1.192 32.506 31.823 -0.848 0.000 0.988 122 V HN 1.007 nan 8.190 nan 0.000 0.432 123 S N 2.863 118.630 115.700 0.112 0.000 2.569 123 S HA 0.731 5.207 4.470 0.010 0.000 0.280 123 S C -0.912 173.995 174.600 0.512 0.000 1.111 123 S CA -0.362 58.105 58.200 0.445 0.000 0.887 123 S CB 1.524 65.188 63.200 0.772 0.000 1.095 123 S HN 0.823 nan 8.310 nan 0.000 0.476 124 c N 2.609 121.505 118.600 0.494 0.000 2.561 124 c HA 0.914 5.490 4.570 0.010 0.000 0.319 124 c C 0.528 174.679 174.090 0.102 0.000 1.198 124 c CA -0.743 55.808 56.329 0.370 0.000 1.665 124 c CB 1.064 43.792 42.510 0.364 0.000 2.258 124 c HN 0.949 nan 8.230 nan 0.000 0.493 125 S N 1.651 117.297 115.700 -0.090 0.000 2.739 125 S HA 0.608 5.084 4.470 0.010 0.000 0.306 125 S C -2.315 172.139 174.600 -0.245 0.000 1.115 125 S CA -1.007 56.841 58.200 -0.586 0.000 0.985 125 S CB 1.374 63.818 63.200 -1.260 0.000 1.133 125 S HN 0.620 nan 8.310 nan 0.000 0.541 126 P HA 0.240 nan 4.420 nan 0.000 0.258 126 P C 0.373 177.639 177.300 -0.056 0.000 1.319 126 P CA 0.422 63.479 63.100 -0.071 0.000 0.785 126 P CB -0.264 31.421 31.700 -0.025 0.000 1.252 127 I N -0.968 119.555 120.570 -0.078 0.000 4.578 127 I HA 0.137 4.313 4.170 0.010 0.000 0.312 127 I C 0.719 176.848 176.117 0.021 0.000 1.224 127 I CA 0.076 61.362 61.300 -0.025 0.000 1.318 127 I CB 0.926 38.906 38.000 -0.033 0.000 1.388 127 I HN -0.001 nan 8.210 nan 0.000 0.461 128 E N -0.219 120.003 120.200 0.037 0.000 2.423 128 E HA 0.392 4.748 4.350 0.010 0.000 0.280 128 E C -1.647 175.044 176.600 0.152 0.000 1.030 128 E CA -0.839 55.617 56.400 0.093 0.000 0.812 128 E CB 2.121 31.862 29.700 0.069 0.000 1.313 128 E HN -0.080 nan 8.360 nan 0.000 0.456 129 c N 1.175 119.864 118.600 0.148 0.000 2.329 129 c HA 0.619 5.195 4.570 0.010 0.000 0.329 129 c C -0.022 174.032 174.090 -0.061 0.000 1.275 129 c CA -0.491 55.916 56.329 0.129 0.000 1.726 129 c CB 0.069 42.684 42.510 0.175 0.000 2.291 129 c HN 0.562 nan 8.230 nan 0.000 0.514 130 R N 1.014 121.424 120.500 -0.149 0.000 2.832 130 R HA 0.657 5.003 4.340 0.010 0.000 0.271 130 R C -0.749 175.166 176.300 -0.641 0.000 0.996 130 R CA -0.468 55.343 56.100 -0.482 0.000 0.977 130 R CB 1.605 31.412 30.300 -0.821 0.000 1.168 130 R HN 0.603 nan 8.270 nan 0.000 0.482 131 T N 2.383 116.527 114.554 -0.684 0.000 2.756 131 T HA 0.406 4.762 4.350 0.010 0.000 0.290 131 T C -0.752 173.482 174.700 -0.778 0.000 0.985 131 T CA -0.325 61.409 62.100 -0.610 0.000 0.955 131 T CB 0.155 68.795 68.868 -0.380 0.000 0.930 131 T HN 0.186 nan 8.240 nan 0.000 0.451 132 F N 3.971 123.401 119.950 -0.866 0.000 2.399 132 F HA 0.745 5.279 4.527 0.011 0.000 0.328 132 F C 0.103 175.362 175.800 -0.901 0.000 1.084 132 F CA -0.909 56.405 58.000 -1.143 0.000 1.053 132 F CB 0.974 38.929 39.000 -1.742 0.000 1.209 132 F HN 0.557 nan 8.300 nan 0.000 0.502 133 F N -0.569 119.111 119.950 -0.450 0.000 2.713 133 F HA 0.717 5.249 4.527 0.008 0.000 0.311 133 F C -2.230 173.452 175.800 -0.197 0.000 1.141 133 F CA -1.706 56.114 58.000 -0.299 0.000 0.939 133 F CB 0.963 39.803 39.000 -0.266 0.000 1.325 133 F HN 0.166 nan 8.300 nan 0.000 0.453 134 L N 1.980 123.293 121.223 0.151 0.000 2.317 134 L HA 0.744 5.090 4.340 0.010 0.000 0.281 134 L C -0.091 176.850 176.870 0.119 0.000 1.024 134 L CA -0.714 54.168 54.840 0.069 0.000 0.810 134 L CB 2.170 44.284 42.059 0.091 0.000 1.240 134 L HN 0.979 nan 8.230 nan 0.000 0.427 135 T N -1.412 113.147 114.554 0.007 0.000 2.932 135 T HA 0.315 4.671 4.350 0.010 0.000 0.289 135 T C 0.039 174.742 174.700 0.006 0.000 1.039 135 T CA -0.753 61.312 62.100 -0.058 0.000 1.024 135 T CB 2.290 70.893 68.868 -0.442 0.000 1.090 135 T HN 0.474 nan 8.240 nan 0.000 0.496 136 Q N 0.327 120.162 119.800 0.058 0.000 2.189 136 Q HA 0.247 4.593 4.340 0.010 0.000 0.221 136 Q C 1.376 177.442 176.000 0.111 0.000 0.848 136 Q CA 0.480 56.361 55.803 0.130 0.000 1.007 136 Q CB 0.450 29.270 28.738 0.136 0.000 1.116 136 Q HN 1.299 nan 8.270 nan 0.000 0.481 137 G N 1.521 110.362 108.800 0.069 0.000 2.166 137 G HA2 -0.299 3.668 3.960 0.010 0.000 0.260 137 G HA3 -0.299 3.668 3.960 0.010 0.000 0.260 137 G C 0.222 175.184 174.900 0.103 0.000 0.986 137 G CA 0.833 45.987 45.100 0.090 0.000 0.683 137 G HN 0.471 nan 8.290 nan 0.000 0.527 138 S N -0.967 114.827 115.700 0.156 0.000 2.638 138 S HA 0.871 5.347 4.470 0.010 0.000 0.302 138 S C -0.333 174.362 174.600 0.157 0.000 1.096 138 S CA -1.166 57.098 58.200 0.107 0.000 0.953 138 S CB 2.661 65.915 63.200 0.090 0.000 1.107 138 S HN 0.567 nan 8.310 nan 0.000 0.503 139 L N 1.174 122.408 121.223 0.019 0.000 2.330 139 L HA 0.518 4.864 4.340 0.010 0.000 0.271 139 L C -0.270 176.555 176.870 -0.076 0.000 1.013 139 L CA -1.184 53.612 54.840 -0.074 0.000 0.816 139 L CB 1.104 43.043 42.059 -0.199 0.000 1.287 139 L HN 0.577 nan 8.230 nan 0.000 0.435 140 L N 2.358 123.507 121.223 -0.124 0.000 2.483 140 L HA 0.021 4.367 4.340 0.010 0.000 0.276 140 L C 0.835 177.618 176.870 -0.145 0.000 1.213 140 L CA 0.204 54.921 54.840 -0.204 0.000 0.843 140 L CB -0.072 41.858 42.059 -0.214 0.000 1.107 140 L HN 0.764 nan 8.230 nan 0.000 0.487 141 N N 0.918 119.518 118.700 -0.166 0.000 2.776 141 N HA -0.191 4.555 4.740 0.010 0.000 0.250 141 N C -0.729 174.758 175.510 -0.039 0.000 1.112 141 N CA 1.078 54.087 53.050 -0.068 0.000 0.733 141 N CB -0.779 37.664 38.487 -0.074 0.000 1.097 141 N HN 0.794 nan 8.380 nan 0.000 0.558 142 D N -0.349 120.032 120.400 -0.031 0.000 2.575 142 D HA 0.293 4.940 4.640 0.010 0.000 0.236 142 D C 1.303 177.611 176.300 0.014 0.000 1.075 142 D CA -0.556 53.445 54.000 0.002 0.000 0.860 142 D CB 1.039 41.853 40.800 0.025 0.000 1.475 142 D HN 0.109 nan 8.370 nan 0.000 0.474 143 K N 1.773 122.156 120.400 -0.028 0.000 2.113 143 K HA -0.247 4.079 4.320 0.010 0.000 0.208 143 K C 1.037 177.578 176.600 -0.099 0.000 1.047 143 K CA 1.213 57.449 56.287 -0.085 0.000 0.928 143 K CB -0.362 32.036 32.500 -0.171 0.000 0.716 143 K HN 0.516 nan 8.250 nan 0.000 0.446 144 H N 1.275 120.330 119.070 -0.026 0.000 2.560 144 H HA -0.022 4.541 4.556 0.011 0.000 0.283 144 H C 1.760 177.080 175.328 -0.013 0.000 1.028 144 H CA 1.473 57.494 56.048 -0.044 0.000 1.221 144 H CB 0.073 29.792 29.762 -0.072 0.000 1.363 144 H HN 0.537 nan 8.280 nan 0.000 0.594 145 S N -0.504 115.264 115.700 0.113 0.000 2.593 145 S HA -0.060 4.416 4.470 0.010 0.000 0.217 145 S C 1.467 176.162 174.600 0.157 0.000 0.966 145 S CA -0.074 58.204 58.200 0.129 0.000 0.914 145 S CB -0.386 62.875 63.200 0.101 0.000 0.776 145 S HN 0.396 nan 8.310 nan 0.000 0.523 146 N N 1.555 120.316 118.700 0.101 0.000 2.476 146 N HA -0.210 4.536 4.740 0.010 0.000 0.196 146 N C 1.579 177.134 175.510 0.076 0.000 1.024 146 N CA 0.847 53.945 53.050 0.080 0.000 0.909 146 N CB -0.593 37.912 38.487 0.029 0.000 0.947 146 N HN 0.729 nan 8.380 nan 0.000 0.450 147 G N -0.613 108.242 108.800 0.092 0.000 2.451 147 G HA2 -0.455 3.512 3.960 0.010 0.000 0.253 147 G HA3 -0.455 3.512 3.960 0.010 0.000 0.253 147 G C 1.019 175.945 174.900 0.044 0.000 1.033 147 G CA 1.482 46.624 45.100 0.069 0.000 0.633 147 G HN 0.562 nan 8.290 nan 0.000 0.537 148 T N -0.753 113.822 114.554 0.035 0.000 2.996 148 T HA 0.214 4.571 4.350 0.010 0.000 0.271 148 T C 1.194 175.922 174.700 0.047 0.000 1.126 148 T CA 0.959 63.075 62.100 0.027 0.000 1.103 148 T CB -0.213 68.667 68.868 0.020 0.000 0.870 148 T HN 0.853 nan 8.240 nan 0.000 0.528 149 V N 3.655 123.613 119.914 0.073 0.000 2.521 149 V HA 0.135 4.261 4.120 0.010 0.000 0.286 149 V C 0.915 177.067 176.094 0.096 0.000 1.034 149 V CA -1.219 61.152 62.300 0.119 0.000 1.045 149 V CB 0.076 32.000 31.823 0.168 0.000 0.974 149 V HN 0.596 nan 8.190 nan 0.000 0.480 150 K N 3.314 123.761 120.400 0.079 0.000 2.440 150 K HA 0.050 4.376 4.320 0.010 0.000 0.270 150 K C 0.189 176.800 176.600 0.018 0.000 0.980 150 K CA -0.374 55.925 56.287 0.020 0.000 0.953 150 K CB 0.587 33.075 32.500 -0.021 0.000 0.925 150 K HN 0.512 nan 8.250 nan 0.000 0.497 151 D N 1.768 122.152 120.400 -0.027 0.000 2.092 151 D HA -0.143 4.503 4.640 0.010 0.000 0.193 151 D C 0.782 177.048 176.300 -0.058 0.000 0.994 151 D CA 1.643 55.631 54.000 -0.020 0.000 0.828 151 D CB -0.001 40.770 40.800 -0.048 0.000 0.963 151 D HN 0.515 nan 8.370 nan 0.000 0.450 152 R N 1.305 121.636 120.500 -0.282 0.000 4.263 152 R HA 0.145 4.491 4.340 0.010 0.000 0.248 152 R C 0.431 176.561 176.300 -0.284 0.000 1.796 152 R CA -0.212 55.481 56.100 -0.679 0.000 1.518 152 R CB -0.035 29.433 30.300 -1.387 0.000 1.342 152 R HN 0.095 nan 8.270 nan 0.000 0.706 153 S N 0.353 116.042 115.700 -0.018 0.000 2.632 153 S HA 0.258 4.734 4.470 0.010 0.000 0.267 153 S C -1.358 173.213 174.600 -0.048 0.000 1.276 153 S CA -1.212 56.970 58.200 -0.031 0.000 0.998 153 S CB 1.136 64.399 63.200 0.106 0.000 0.953 153 S HN 0.089 nan 8.310 nan 0.000 0.547 154 P HA 0.117 nan 4.420 nan 0.000 0.245 154 P C 0.361 177.442 177.300 -0.365 0.000 1.212 154 P CA 0.511 63.402 63.100 -0.347 0.000 0.774 154 P CB -0.294 31.148 31.700 -0.429 0.000 0.999 155 F N -0.708 119.305 119.950 0.105 0.000 2.714 155 F HA 0.265 4.798 4.527 0.009 0.000 0.294 155 F C 1.358 177.201 175.800 0.072 0.000 1.120 155 F CA -0.683 57.363 58.000 0.076 0.000 1.398 155 F CB -0.481 38.557 39.000 0.062 0.000 1.120 155 F HN -0.283 nan 8.300 nan 0.000 0.589 156 R N 2.396 123.033 120.500 0.229 0.000 2.483 156 R HA 0.088 4.434 4.340 0.010 0.000 0.329 156 R C -0.068 176.282 176.300 0.083 0.000 0.961 156 R CA 0.301 56.505 56.100 0.173 0.000 1.041 156 R CB -0.475 29.978 30.300 0.256 0.000 0.930 156 R HN 0.245 nan 8.270 nan 0.000 0.413 157 T N 1.140 115.701 114.554 0.013 0.000 2.907 157 T HA 0.522 4.878 4.350 0.010 0.000 0.292 157 T C -0.801 173.752 174.700 -0.244 0.000 1.043 157 T CA -1.090 60.969 62.100 -0.067 0.000 1.003 157 T CB 1.431 70.341 68.868 0.070 0.000 1.084 157 T HN 0.307 nan 8.240 nan 0.000 0.483 158 L N 2.645 123.616 121.223 -0.419 0.000 2.275 158 L HA 0.754 5.100 4.340 0.010 0.000 0.288 158 L C -0.666 175.759 176.870 -0.742 0.000 1.046 158 L CA -0.338 54.198 54.840 -0.507 0.000 0.805 158 L CB 0.541 42.335 42.059 -0.442 0.000 1.193 158 L HN 0.868 nan 8.230 nan 0.000 0.426 159 M N 2.970 122.039 119.600 -0.885 0.000 2.744 159 M HA 0.687 5.173 4.480 0.010 0.000 0.283 159 M C -0.634 174.860 176.300 -1.344 0.000 1.275 159 M CA -0.656 54.055 55.300 -0.982 0.000 0.796 159 M CB 2.520 34.650 32.600 -0.783 0.000 1.739 159 M HN 0.717 nan 8.290 nan 0.000 0.454 160 S N -0.068 115.021 115.700 -1.019 0.000 2.643 160 S HA 0.921 5.397 4.470 0.010 0.000 0.270 160 S C -1.262 173.077 174.600 -0.434 0.000 1.166 160 S CA -0.658 56.974 58.200 -0.948 0.000 0.815 160 S CB 1.790 64.208 63.200 -1.304 0.000 1.139 160 S HN 1.037 nan 8.310 nan 0.000 0.472 161 V N -2.213 117.474 119.914 -0.377 0.000 3.258 161 V HA 0.667 4.793 4.120 0.010 0.000 0.299 161 V C -1.202 174.710 176.094 -0.304 0.000 1.376 161 V CA -1.298 60.869 62.300 -0.221 0.000 1.063 161 V CB 1.224 33.013 31.823 -0.056 0.000 1.103 161 V HN 1.046 nan 8.190 nan 0.000 0.451 162 E N 1.112 121.182 120.200 -0.216 0.000 2.366 162 E HA 0.337 4.693 4.350 0.010 0.000 0.266 162 E C 0.044 176.508 176.600 -0.226 0.000 1.015 162 E CA -0.292 55.986 56.400 -0.203 0.000 0.906 162 E CB 1.711 31.340 29.700 -0.119 0.000 0.979 162 E HN 0.727 nan 8.360 nan 0.000 0.443 163 V N 3.922 123.661 119.914 -0.292 0.000 2.877 163 V HA -0.122 4.004 4.120 0.010 0.000 0.294 163 V C 1.399 177.308 176.094 -0.308 0.000 1.280 163 V CA 2.325 64.402 62.300 -0.372 0.000 1.372 163 V CB -0.109 31.379 31.823 -0.558 0.000 0.867 163 V HN 1.064 nan 8.190 nan 0.000 0.513 164 G N 3.712 112.345 108.800 -0.278 0.000 2.268 164 G HA2 -0.241 3.725 3.960 0.010 0.000 0.240 164 G HA3 -0.241 3.725 3.960 0.010 0.000 0.240 164 G C 0.220 175.037 174.900 -0.138 0.000 1.010 164 G CA 0.454 45.439 45.100 -0.191 0.000 0.618 164 G HN 0.903 nan 8.290 nan 0.000 0.516 165 Q N 1.423 121.135 119.800 -0.145 0.000 2.259 165 Q HA 0.537 4.883 4.340 0.010 0.000 0.249 165 Q C 0.849 176.765 176.000 -0.140 0.000 0.914 165 Q CA 0.206 55.938 55.803 -0.118 0.000 0.904 165 Q CB 1.279 29.954 28.738 -0.106 0.000 1.213 165 Q HN 0.639 nan 8.270 nan 0.000 0.428 166 S N 1.964 117.584 115.700 -0.133 0.000 2.589 166 S HA 0.215 4.691 4.470 0.010 0.000 0.265 166 S C -2.109 172.352 174.600 -0.232 0.000 1.342 166 S CA -1.166 56.930 58.200 -0.174 0.000 1.005 166 S CB 0.379 63.493 63.200 -0.144 0.000 0.909 166 S HN 0.470 nan 8.310 nan 0.000 0.555 167 P HA 0.163 nan 4.420 nan 0.000 0.220 167 P C -0.454 176.682 177.300 -0.273 0.000 1.806 167 P CA -0.350 62.393 63.100 -0.594 0.000 0.976 167 P CB -0.799 30.043 31.700 -1.430 0.000 1.952 168 N N 0.837 119.419 118.700 -0.197 0.000 2.374 168 N HA -0.108 4.638 4.740 0.010 0.000 0.272 168 N C 1.129 176.444 175.510 -0.326 0.000 1.340 168 N CA -0.314 52.565 53.050 -0.284 0.000 0.919 168 N CB -1.224 37.117 38.487 -0.244 0.000 1.087 168 N HN 0.011 nan 8.380 nan 0.000 0.454 169 Y N -1.814 118.456 120.300 -0.050 0.000 4.048 169 Y HA -0.366 4.188 4.550 0.007 0.000 0.222 169 Y C 1.291 177.187 175.900 -0.007 0.000 1.143 169 Y CA 1.607 59.696 58.100 -0.020 0.000 1.778 169 Y CB -0.981 37.461 38.460 -0.031 0.000 1.293 169 Y HN 0.540 nan 8.280 nan 0.000 0.613 170 Q N -0.780 119.057 119.800 0.062 0.000 2.189 170 Q HA 0.434 4.780 4.340 0.010 0.000 0.223 170 Q C 0.640 176.658 176.000 0.030 0.000 0.828 170 Q CA 0.162 55.988 55.803 0.038 0.000 0.967 170 Q CB 0.946 29.686 28.738 0.004 0.000 1.139 170 Q HN 0.390 nan 8.270 nan 0.000 0.497 171 A N 1.539 124.405 122.820 0.077 0.000 2.304 171 A HA 0.519 4.845 4.320 0.010 0.000 0.271 171 A C -0.286 177.326 177.584 0.047 0.000 1.091 171 A CA -0.241 51.864 52.037 0.114 0.000 0.812 171 A CB 0.568 19.761 19.000 0.321 0.000 1.056 171 A HN 0.232 nan 8.150 nan 0.000 0.489 172 R N 1.220 121.687 120.500 -0.056 0.000 2.599 172 R HA 0.492 4.838 4.340 0.010 0.000 0.295 172 R C -1.638 174.591 176.300 -0.119 0.000 0.963 172 R CA -0.571 55.481 56.100 -0.079 0.000 0.883 172 R CB 1.001 31.196 30.300 -0.175 0.000 1.171 172 R HN 0.654 nan 8.270 nan 0.000 0.450 173 F N 4.126 123.998 119.950 -0.130 0.000 2.438 173 F HA 0.207 4.738 4.527 0.006 0.000 0.356 173 F C 0.536 176.220 175.800 -0.192 0.000 1.099 173 F CA 0.138 58.045 58.000 -0.156 0.000 1.185 173 F CB 1.089 40.036 39.000 -0.089 0.000 1.115 173 F HN 0.664 nan 8.300 nan 0.000 0.526 174 E N 4.291 123.799 120.200 -1.154 0.000 2.098 174 E HA 0.420 4.776 4.350 0.010 0.000 0.196 174 E C -0.236 175.625 176.600 -1.231 0.000 0.955 174 E CA 0.440 56.315 56.400 -0.876 0.000 0.936 174 E CB -0.232 29.073 29.700 -0.657 0.000 1.054 174 E HN 0.564 nan 8.360 nan 0.000 0.482 175 A N 0.395 122.410 122.820 -1.342 0.000 2.609 175 A HA 0.518 4.844 4.320 0.010 0.000 0.291 175 A C -1.027 176.297 177.584 -0.433 0.000 1.096 175 A CA -0.636 50.886 52.037 -0.858 0.000 0.684 175 A CB 1.310 19.799 19.000 -0.853 0.000 1.282 175 A HN -0.027 nan 8.150 nan 0.000 0.412 176 V N 0.862 120.800 119.914 0.040 0.000 2.427 176 V HA 0.573 4.699 4.120 0.010 0.000 0.268 176 V C 0.544 176.553 176.094 -0.142 0.000 1.046 176 V CA 0.919 63.246 62.300 0.046 0.000 0.970 176 V CB 0.048 31.933 31.823 0.104 0.000 1.001 176 V HN 1.664 nan 8.190 nan 0.000 0.476 177 A N 5.340 128.054 122.820 -0.175 0.000 2.605 177 A HA 0.690 5.016 4.320 0.010 0.000 0.294 177 A C -0.524 177.000 177.584 -0.100 0.000 1.062 177 A CA -0.736 51.131 52.037 -0.283 0.000 0.682 177 A CB 1.260 20.100 19.000 -0.268 0.000 1.278 177 A HN 0.968 nan 8.150 nan 0.000 0.410 178 W N 0.898 122.197 121.300 -0.002 0.000 2.599 178 W HA 0.589 5.256 4.660 0.012 0.000 0.396 178 W C -0.050 176.489 176.519 0.033 0.000 0.944 178 W CA 0.129 57.483 57.345 0.016 0.000 2.042 178 W CB 0.333 29.803 29.460 0.016 0.000 1.184 178 W HN 1.031 nan 8.180 nan 0.000 0.604 179 S N 0.926 116.751 115.700 0.208 0.000 2.581 179 S HA 0.560 5.036 4.470 0.010 0.000 0.306 179 S C -1.063 173.534 174.600 -0.005 0.000 1.080 179 S CA 0.156 58.466 58.200 0.185 0.000 0.925 179 S CB 0.324 63.721 63.200 0.328 0.000 1.128 179 S HN 0.434 nan 8.310 nan 0.000 0.451 180 A N 2.613 125.435 122.820 0.004 0.000 2.524 180 A HA 1.013 5.339 4.320 0.010 0.000 0.289 180 A C -0.242 177.218 177.584 -0.208 0.000 1.248 180 A CA -0.438 51.544 52.037 -0.091 0.000 0.712 180 A CB 1.543 20.501 19.000 -0.071 0.000 1.312 180 A HN 1.275 nan 8.150 nan 0.000 0.441 181 T N -1.735 112.662 114.554 -0.262 0.000 2.886 181 T HA 0.706 5.062 4.350 0.010 0.000 0.330 181 T C -1.635 172.876 174.700 -0.315 0.000 1.488 181 T CA 0.433 62.294 62.100 -0.399 0.000 1.054 181 T CB 1.295 69.970 68.868 -0.322 0.000 1.348 181 T HN 2.410 nan 8.240 nan 0.000 0.489 182 A N 1.396 124.068 122.820 -0.247 0.000 2.604 182 A HA 0.866 5.192 4.320 0.010 0.000 0.295 182 A C -0.830 176.791 177.584 0.062 0.000 1.067 182 A CA -0.400 51.477 52.037 -0.266 0.000 0.683 182 A CB 0.542 18.962 19.000 -0.967 0.000 1.281 182 A HN 1.971 nan 8.150 nan 0.000 0.407 183 c N -0.459 118.295 118.600 0.256 0.000 3.284 183 c HA 0.814 5.390 4.570 0.010 0.000 0.338 183 c C -0.811 173.403 174.090 0.206 0.000 1.237 183 c CA -0.802 55.720 56.329 0.321 0.000 1.276 183 c CB 0.523 43.165 42.510 0.219 0.000 1.601 183 c HN 1.210 nan 8.230 nan 0.000 0.494 184 H N 0.753 119.688 119.070 -0.224 0.000 2.481 184 H HA 0.505 5.065 4.556 0.008 0.000 0.333 184 H C 0.584 175.826 175.328 -0.143 0.000 1.066 184 H CA 0.113 55.850 56.048 -0.519 0.000 1.209 184 H CB 1.387 30.400 29.762 -1.248 0.000 1.445 184 H HN 0.837 nan 8.280 nan 0.000 0.488 185 D N 2.431 122.780 120.400 -0.085 0.000 2.340 185 D HA 0.124 4.770 4.640 0.010 0.000 0.220 185 D C 1.521 177.966 176.300 0.242 0.000 1.039 185 D CA 0.705 54.802 54.000 0.163 0.000 0.866 185 D CB 0.428 41.414 40.800 0.310 0.000 0.913 185 D HN 0.799 nan 8.370 nan 0.000 0.523 186 G N -0.158 108.752 108.800 0.184 0.000 2.316 186 G HA2 -0.271 3.695 3.960 0.010 0.000 0.203 186 G HA3 -0.271 3.695 3.960 0.010 0.000 0.203 186 G C 1.112 176.076 174.900 0.108 0.000 0.999 186 G CA 0.188 45.415 45.100 0.212 0.000 0.649 186 G HN 0.397 nan 8.290 nan 0.000 0.489 187 K N -0.199 120.152 120.400 -0.082 0.000 2.324 187 K HA 0.346 4.672 4.320 0.010 0.000 0.222 187 K C 0.855 177.315 176.600 -0.234 0.000 1.107 187 K CA 0.362 56.576 56.287 -0.121 0.000 0.873 187 K CB 0.472 32.853 32.500 -0.199 0.000 1.270 187 K HN 0.185 nan 8.250 nan 0.000 0.456 188 K N -0.092 120.008 120.400 -0.500 0.000 2.313 188 K HA 0.282 4.608 4.320 0.010 0.000 0.235 188 K C -1.327 174.698 176.600 -0.959 0.000 1.035 188 K CA -0.791 55.085 56.287 -0.685 0.000 0.868 188 K CB 1.448 33.376 32.500 -0.953 0.000 1.232 188 K HN -0.055 nan 8.250 nan 0.000 0.459 189 W N 2.141 123.132 121.300 -0.516 0.000 2.351 189 W HA 0.369 5.027 4.660 -0.004 0.000 0.311 189 W C -0.103 176.323 176.519 -0.156 0.000 1.168 189 W CA -0.393 56.834 57.345 -0.195 0.000 1.200 189 W CB 1.053 30.557 29.460 0.073 0.000 1.221 189 W HN 0.210 nan 8.180 nan 0.000 0.519 190 M N 5.219 124.989 119.600 0.282 0.000 2.114 190 M HA 0.384 4.870 4.480 0.010 0.000 0.332 190 M C -0.319 176.027 176.300 0.075 0.000 1.014 190 M CA -0.201 55.238 55.300 0.231 0.000 0.956 190 M CB 0.764 33.502 32.600 0.229 0.000 1.551 190 M HN 0.459 nan 8.290 nan 0.000 0.427 191 T N 1.687 116.232 114.554 -0.016 0.000 2.940 191 T HA 0.779 5.135 4.350 0.010 0.000 0.288 191 T C -0.784 173.775 174.700 -0.236 0.000 1.033 191 T CA -0.780 61.197 62.100 -0.205 0.000 1.033 191 T CB 1.881 70.557 68.868 -0.319 0.000 1.079 191 T HN 0.454 nan 8.240 nan 0.000 0.496 192 V N 1.289 121.004 119.914 -0.333 0.000 2.488 192 V HA 0.713 4.839 4.120 0.010 0.000 0.293 192 V C 0.423 176.358 176.094 -0.265 0.000 1.027 192 V CA -0.681 61.420 62.300 -0.331 0.000 0.862 192 V CB 1.400 32.860 31.823 -0.605 0.000 1.008 192 V HN 1.309 nan 8.190 nan 0.000 0.428 193 G N 3.331 112.010 108.800 -0.201 0.000 2.416 193 G HA2 0.651 4.618 3.960 0.010 0.000 0.324 193 G HA3 0.651 4.618 3.960 0.010 0.000 0.324 193 G C -1.020 173.723 174.900 -0.262 0.000 1.194 193 G CA -0.545 44.413 45.100 -0.235 0.000 0.922 193 G HN 0.511 nan 8.290 nan 0.000 0.467 194 V N 1.358 121.033 119.914 -0.399 0.000 2.435 194 V HA 0.809 4.935 4.120 0.010 0.000 0.290 194 V C 0.457 175.850 176.094 -1.169 0.000 1.030 194 V CA -0.403 61.528 62.300 -0.614 0.000 0.881 194 V CB 1.279 32.749 31.823 -0.588 0.000 0.983 194 V HN 0.898 nan 8.190 nan 0.000 0.445 195 T N 2.193 116.183 114.554 -0.940 0.000 2.731 195 T HA 0.812 5.168 4.350 0.010 0.000 0.300 195 T C -0.303 174.263 174.700 -0.223 0.000 1.283 195 T CA 0.644 62.199 62.100 -0.907 0.000 1.005 195 T CB 1.594 70.214 68.868 -0.413 0.000 1.420 195 T HN 1.923 nan 8.240 nan 0.000 0.503 196 G N 1.611 110.515 108.800 0.173 0.000 2.498 196 G HA2 0.111 4.077 3.960 0.010 0.000 0.651 196 G HA3 0.111 4.077 3.960 0.010 0.000 0.651 196 G C -3.095 172.010 174.900 0.342 0.000 1.284 196 G CA -0.380 44.845 45.100 0.209 0.000 0.950 196 G HN 0.753 nan 8.290 nan 0.000 0.511 197 P HA 0.264 nan 4.420 nan 0.000 0.272 197 P C 0.073 177.457 177.300 0.141 0.000 1.223 197 P CA 0.061 63.233 63.100 0.120 0.000 0.784 197 P CB 0.749 32.487 31.700 0.062 0.000 0.923 198 D N 1.022 121.443 120.400 0.036 0.000 2.123 198 D HA -0.136 4.511 4.640 0.010 0.000 0.196 198 D C 1.829 178.139 176.300 0.017 0.000 0.992 198 D CA 1.930 55.924 54.000 -0.009 0.000 0.833 198 D CB -0.537 40.202 40.800 -0.102 0.000 0.954 198 D HN 0.480 nan 8.370 nan 0.000 0.455 199 S N -0.349 115.355 115.700 0.007 0.000 2.522 199 S HA -0.011 4.465 4.470 0.010 0.000 0.227 199 S C 0.769 175.378 174.600 0.014 0.000 0.986 199 S CA 0.291 58.490 58.200 -0.002 0.000 0.929 199 S CB 0.066 63.262 63.200 -0.007 0.000 0.769 199 S HN 0.117 nan 8.310 nan 0.000 0.529 200 K N 1.038 121.465 120.400 0.045 0.000 3.481 200 K HA 0.511 4.838 4.320 0.010 0.000 0.166 200 K C -0.396 176.253 176.600 0.082 0.000 1.032 200 K CA 0.124 56.441 56.287 0.051 0.000 0.776 200 K CB 0.784 33.309 32.500 0.040 0.000 0.797 200 K HN 0.278 nan 8.250 nan 0.000 0.516 201 A N 0.356 123.250 122.820 0.123 0.000 2.406 201 A HA 0.509 4.835 4.320 0.010 0.000 0.243 201 A C -0.233 177.387 177.584 0.060 0.000 1.082 201 A CA -0.284 51.849 52.037 0.160 0.000 0.786 201 A CB 0.733 19.923 19.000 0.316 0.000 1.029 201 A HN 0.244 nan 8.150 nan 0.000 0.495 202 V N 0.287 120.194 119.914 -0.012 0.000 2.656 202 V HA 0.694 4.820 4.120 0.010 0.000 0.307 202 V C -0.067 175.967 176.094 -0.100 0.000 1.051 202 V CA 0.041 62.323 62.300 -0.030 0.000 0.893 202 V CB 1.684 33.494 31.823 -0.021 0.000 0.999 202 V HN 1.522 nan 8.190 nan 0.000 0.426 203 A N 6.162 128.945 122.820 -0.060 0.000 2.273 203 A HA 0.781 5.107 4.320 0.010 0.000 0.315 203 A C -0.859 176.691 177.584 -0.056 0.000 1.256 203 A CA -0.455 51.533 52.037 -0.082 0.000 0.851 203 A CB 1.216 20.198 19.000 -0.030 0.000 1.172 203 A HN 0.926 nan 8.150 nan 0.000 0.508 204 V N 4.074 123.956 119.914 -0.055 0.000 2.394 204 V HA 0.297 4.423 4.120 0.010 0.000 0.282 204 V C -0.413 175.693 176.094 0.021 0.000 1.031 204 V CA -0.288 61.998 62.300 -0.024 0.000 0.881 204 V CB 1.191 33.006 31.823 -0.013 0.000 0.982 204 V HN 0.730 nan 8.190 nan 0.000 0.451 205 I N 5.370 125.929 120.570 -0.019 0.000 2.325 205 I HA 0.341 4.517 4.170 0.010 0.000 0.291 205 I C 0.438 176.575 176.117 0.034 0.000 1.019 205 I CA 0.221 61.511 61.300 -0.016 0.000 1.302 205 I CB 0.358 38.332 38.000 -0.042 0.000 1.401 205 I HN 0.561 nan 8.210 nan 0.000 0.485 206 H N 5.639 124.685 119.070 -0.041 0.000 2.533 206 H HA 0.412 4.973 4.556 0.009 0.000 0.343 206 H C -1.465 173.936 175.328 0.121 0.000 1.160 206 H CA -0.710 55.354 56.048 0.027 0.000 1.218 206 H CB 2.244 32.001 29.762 -0.008 0.000 1.566 206 H HN 0.533 nan 8.280 nan 0.000 0.522 207 Y N -0.440 119.926 120.300 0.109 0.000 2.313 207 Y HA 0.300 4.861 4.550 0.018 0.000 0.320 207 Y C 0.402 176.351 175.900 0.082 0.000 1.171 207 Y CA 0.353 58.500 58.100 0.078 0.000 1.093 207 Y CB 0.917 39.398 38.460 0.035 0.000 1.224 207 Y HN 0.959 nan 8.280 nan 0.000 0.421 208 G N 2.880 111.487 108.800 -0.322 0.000 2.157 208 G HA2 0.033 3.999 3.960 0.010 0.000 0.248 208 G HA3 0.033 3.999 3.960 0.010 0.000 0.248 208 G C 0.775 175.673 174.900 -0.003 0.000 0.979 208 G CA 0.452 45.437 45.100 -0.191 0.000 0.650 208 G HN 2.141 nan 8.290 nan 0.000 0.529 209 G N -2.451 106.390 108.800 0.067 0.000 2.303 209 G HA2 0.222 4.189 3.960 0.010 0.000 0.260 209 G HA3 0.222 4.189 3.960 0.010 0.000 0.260 209 G C 0.017 175.012 174.900 0.158 0.000 1.106 209 G CA 0.547 45.724 45.100 0.129 0.000 0.900 209 G HN 1.879 nan 8.290 nan 0.000 0.495 210 V N 0.825 120.836 119.914 0.161 0.000 2.871 210 V HA 0.441 4.567 4.120 0.010 0.000 0.283 210 V C -2.261 173.795 176.094 -0.064 0.000 1.422 210 V CA -1.076 61.258 62.300 0.055 0.000 0.943 210 V CB 2.926 34.776 31.823 0.046 0.000 1.125 210 V HN 0.235 nan 8.190 nan 0.000 0.440 211 P HA 0.141 nan 4.420 nan 0.000 0.264 211 P C 0.328 177.555 177.300 -0.122 0.000 1.193 211 P CA 0.500 63.386 63.100 -0.357 0.000 0.763 211 P CB 1.005 32.461 31.700 -0.406 0.000 0.810 212 T N -1.264 113.249 114.554 -0.070 0.000 3.075 212 T HA 0.194 4.550 4.350 0.010 0.000 0.251 212 T C 0.310 174.994 174.700 -0.026 0.000 0.979 212 T CA 0.278 62.367 62.100 -0.018 0.000 1.033 212 T CB 0.257 69.141 68.868 0.027 0.000 1.104 212 T HN 0.316 nan 8.240 nan 0.000 0.473 213 D N -0.206 120.178 120.400 -0.028 0.000 2.592 213 D HA 0.650 5.296 4.640 0.010 0.000 0.263 213 D C -1.591 174.697 176.300 -0.020 0.000 1.132 213 D CA -0.440 53.551 54.000 -0.015 0.000 0.996 213 D CB 2.986 43.791 40.800 0.008 0.000 1.442 213 D HN 0.110 nan 8.370 nan 0.000 0.486 214 V N 0.655 120.563 119.914 -0.011 0.000 2.888 214 V HA 0.488 4.614 4.120 0.010 0.000 0.309 214 V C -0.574 175.512 176.094 -0.014 0.000 1.114 214 V CA -0.796 61.495 62.300 -0.015 0.000 0.940 214 V CB 2.196 34.011 31.823 -0.014 0.000 1.021 214 V HN 0.377 nan 8.190 nan 0.000 0.426 215 V N 3.590 123.490 119.914 -0.024 0.000 2.443 215 V HA 0.477 4.603 4.120 0.010 0.000 0.293 215 V C -0.277 175.846 176.094 0.047 0.000 1.021 215 V CA -0.768 61.514 62.300 -0.031 0.000 0.848 215 V CB 1.708 33.421 31.823 -0.184 0.000 0.998 215 V HN 0.861 nan 8.190 nan 0.000 0.424 216 N N 1.902 120.658 118.700 0.093 0.000 2.515 216 N HA 0.243 4.989 4.740 0.010 0.000 0.279 216 N C 0.258 175.887 175.510 0.199 0.000 1.164 216 N CA -0.118 53.000 53.050 0.112 0.000 0.982 216 N CB 1.649 40.192 38.487 0.093 0.000 1.170 216 N HN 0.632 nan 8.380 nan 0.000 0.474 217 S N 0.618 116.402 115.700 0.140 0.000 2.563 217 S HA -0.039 4.438 4.470 0.010 0.000 0.294 217 S C 0.684 175.392 174.600 0.180 0.000 1.279 217 S CA -0.094 58.167 58.200 0.102 0.000 1.069 217 S CB -0.002 63.207 63.200 0.015 0.000 0.828 217 S HN 0.670 nan 8.310 nan 0.000 0.497 218 W N 3.840 125.169 121.300 0.048 0.000 3.127 218 W HA 0.675 5.341 4.660 0.009 0.000 0.344 218 W C 0.517 177.046 176.519 0.016 0.000 1.151 218 W CA -0.059 57.308 57.345 0.037 0.000 1.765 218 W CB -0.220 29.271 29.460 0.052 0.000 1.085 218 W HN 0.646 nan 8.180 nan 0.000 0.596 219 A N 0.478 123.124 122.820 -0.290 0.000 2.704 219 A HA 0.550 4.876 4.320 0.010 0.000 0.260 219 A C 1.645 179.122 177.584 -0.178 0.000 1.144 219 A CA 0.216 52.100 52.037 -0.254 0.000 0.985 219 A CB -0.529 18.201 19.000 -0.449 0.000 1.256 219 A HN 0.844 nan 8.150 nan 0.000 0.598 220 G N 0.089 108.810 108.800 -0.132 0.000 2.258 220 G HA2 -0.241 3.726 3.960 0.010 0.000 0.274 220 G HA3 -0.241 3.726 3.960 0.010 0.000 0.274 220 G C -0.176 174.670 174.900 -0.091 0.000 1.021 220 G CA 0.759 45.811 45.100 -0.079 0.000 0.798 220 G HN 0.627 nan 8.290 nan 0.000 0.507 221 D N -0.032 120.285 120.400 -0.138 0.000 2.346 221 D HA 0.384 5.030 4.640 0.010 0.000 0.255 221 D C 1.026 177.263 176.300 -0.105 0.000 1.276 221 D CA -0.658 53.273 54.000 -0.115 0.000 0.941 221 D CB -0.328 40.396 40.800 -0.128 0.000 1.199 221 D HN 0.568 nan 8.370 nan 0.000 0.537 222 I N 2.428 122.966 120.570 -0.052 0.000 6.394 222 I HA -0.336 3.840 4.170 0.010 0.000 0.126 222 I C -0.062 176.096 176.117 0.070 0.000 1.475 222 I CA 0.048 61.349 61.300 0.001 0.000 2.490 222 I CB -0.522 37.434 38.000 -0.073 0.000 2.800 222 I HN 0.344 nan 8.210 nan 0.000 0.287 223 L N 8.303 129.613 121.223 0.145 0.000 2.477 223 L HA 0.376 4.722 4.340 0.010 0.000 0.272 223 L C 0.747 177.766 176.870 0.248 0.000 1.157 223 L CA 0.589 55.472 54.840 0.072 0.000 0.889 223 L CB 0.296 42.392 42.059 0.062 0.000 1.158 223 L HN 0.561 nan 8.230 nan 0.000 0.473 224 R N 2.468 123.084 120.500 0.193 0.000 2.831 224 R HA 0.812 5.158 4.340 0.010 0.000 0.266 224 R C -0.852 175.584 176.300 0.225 0.000 1.051 224 R CA -0.789 55.465 56.100 0.256 0.000 0.943 224 R CB 1.523 31.986 30.300 0.271 0.000 1.228 224 R HN 0.529 nan 8.270 nan 0.000 0.467 225 T N -1.723 112.954 114.554 0.204 0.000 2.590 225 T HA 0.143 4.499 4.350 0.010 0.000 0.282 225 T C 0.573 175.360 174.700 0.144 0.000 0.989 225 T CA -0.392 61.830 62.100 0.203 0.000 1.091 225 T CB 1.425 70.424 68.868 0.218 0.000 1.460 225 T HN 0.657 nan 8.240 nan 0.000 0.499 226 Q N 0.046 119.912 119.800 0.110 0.000 2.096 226 Q HA -0.138 4.208 4.340 0.010 0.000 0.208 226 Q C -0.034 175.964 176.000 -0.004 0.000 0.993 226 Q CA 2.016 57.846 55.803 0.045 0.000 0.862 226 Q CB -0.035 28.716 28.738 0.021 0.000 0.915 226 Q HN 0.623 nan 8.270 nan 0.000 0.416 227 E N -0.908 119.206 120.200 -0.144 0.000 3.413 227 E HA -0.146 4.210 4.350 0.010 0.000 0.300 227 E C -0.648 175.727 176.600 -0.375 0.000 0.891 227 E CA 1.141 57.467 56.400 -0.123 0.000 1.050 227 E CB -1.975 27.887 29.700 0.270 0.000 1.534 227 E HN 0.464 nan 8.360 nan 0.000 0.436 228 S N -2.469 112.808 115.700 -0.705 0.000 2.611 228 S HA 0.487 4.964 4.470 0.010 0.000 0.268 228 S C -0.182 174.202 174.600 -0.360 0.000 1.156 228 S CA -0.099 57.841 58.200 -0.433 0.000 0.817 228 S CB 2.129 65.533 63.200 0.341 0.000 1.122 228 S HN 0.311 nan 8.310 nan 0.000 0.466 229 S N 0.522 116.300 115.700 0.129 0.000 2.599 229 S HA 0.162 4.638 4.470 0.010 0.000 0.303 229 S C 0.922 175.631 174.600 0.182 0.000 1.267 229 S CA 0.113 58.459 58.200 0.244 0.000 1.055 229 S CB -1.620 61.853 63.200 0.456 0.000 0.790 229 S HN 1.181 nan 8.310 nan 0.000 0.500 230 c N 3.849 122.544 118.600 0.159 0.000 2.590 230 c HA 0.871 5.448 4.570 0.010 0.000 0.354 230 c C 0.488 174.734 174.090 0.260 0.000 1.622 230 c CA -0.895 55.560 56.329 0.210 0.000 2.050 230 c CB -0.094 42.530 42.510 0.189 0.000 1.960 230 c HN 0.797 nan 8.230 nan 0.000 0.550 231 T N -0.022 114.711 114.554 0.298 0.000 2.881 231 T HA 0.514 4.870 4.350 0.010 0.000 0.290 231 T C -0.962 173.939 174.700 0.336 0.000 1.000 231 T CA -0.171 62.094 62.100 0.275 0.000 0.978 231 T CB 0.833 69.812 68.868 0.186 0.000 0.997 231 T HN 0.863 nan 8.240 nan 0.000 0.443 232 c N 4.031 122.790 118.600 0.264 0.000 2.319 232 c HA 0.674 5.250 4.570 0.010 0.000 0.323 232 c C -0.030 174.179 174.090 0.200 0.000 1.277 232 c CA -0.955 55.523 56.329 0.249 0.000 1.517 232 c CB -0.722 41.899 42.510 0.184 0.000 2.206 232 c HN 0.814 nan 8.230 nan 0.000 0.486 233 I N 3.383 124.086 120.570 0.222 0.000 2.410 233 I HA 0.254 4.430 4.170 0.010 0.000 0.286 233 I C 0.134 176.303 176.117 0.085 0.000 1.009 233 I CA -0.023 61.360 61.300 0.139 0.000 1.111 233 I CB 1.357 39.413 38.000 0.095 0.000 1.262 233 I HN 0.809 nan 8.210 nan 0.000 0.443 234 Q N 4.434 124.260 119.800 0.043 0.000 2.457 234 Q HA -0.273 4.073 4.340 0.010 0.000 0.283 234 Q C 1.039 176.889 176.000 -0.249 0.000 1.234 234 Q CA 0.762 56.551 55.803 -0.022 0.000 0.877 234 Q CB -1.306 27.432 28.738 0.000 0.000 1.250 234 Q HN 1.261 nan 8.270 nan 0.000 0.481 235 G N -1.004 107.560 108.800 -0.393 0.000 2.345 235 G HA2 -0.222 3.744 3.960 0.010 0.000 0.218 235 G HA3 -0.222 3.744 3.960 0.010 0.000 0.218 235 G C -0.263 174.345 174.900 -0.487 0.000 1.058 235 G CA 0.009 44.467 45.100 -1.070 0.000 0.632 235 G HN 0.363 nan 8.290 nan 0.000 0.508 236 D N 1.100 121.354 120.400 -0.244 0.000 2.225 236 D HA 0.572 5.218 4.640 0.010 0.000 0.248 236 D C 0.205 176.461 176.300 -0.074 0.000 1.096 236 D CA 0.092 53.971 54.000 -0.202 0.000 0.863 236 D CB 1.366 42.007 40.800 -0.265 0.000 1.156 236 D HN 0.342 nan 8.370 nan 0.000 0.450 237 c N 2.599 121.152 118.600 -0.079 0.000 2.376 237 c HA 0.533 5.109 4.570 0.010 0.000 0.335 237 c C -0.555 173.625 174.090 0.150 0.000 1.229 237 c CA -0.768 55.658 56.329 0.163 0.000 1.867 237 c CB -0.342 42.286 42.510 0.196 0.000 2.319 237 c HN 0.460 nan 8.230 nan 0.000 0.515 238 Y N 0.772 121.239 120.300 0.278 0.000 2.524 238 Y HA 0.740 5.296 4.550 0.009 0.000 0.344 238 Y C -0.182 175.972 175.900 0.423 0.000 1.012 238 Y CA -1.003 57.248 58.100 0.251 0.000 1.068 238 Y CB 0.963 39.466 38.460 0.072 0.000 1.249 238 Y HN 0.963 nan 8.280 nan 0.000 0.468 239 W N -0.296 121.125 121.300 0.203 0.000 3.146 239 W HA 0.809 5.477 4.660 0.013 0.000 0.319 239 W C -2.705 173.898 176.519 0.140 0.000 1.258 239 W CA -1.316 56.111 57.345 0.136 0.000 1.189 239 W CB 0.477 29.995 29.460 0.097 0.000 1.412 239 W HN 0.354 nan 8.180 nan 0.000 0.567 240 V N 3.187 123.227 119.914 0.211 0.000 2.555 240 V HA 0.615 4.741 4.120 0.010 0.000 0.302 240 V C 0.047 176.289 176.094 0.246 0.000 1.038 240 V CA -0.967 61.392 62.300 0.098 0.000 0.887 240 V CB 1.346 33.190 31.823 0.036 0.000 0.991 240 V HN 0.716 nan 8.190 nan 0.000 0.434 241 M N 2.418 122.191 119.600 0.288 0.000 2.644 241 M HA 0.611 5.098 4.480 0.010 0.000 0.304 241 M C -0.770 175.827 176.300 0.496 0.000 1.215 241 M CA -0.439 55.122 55.300 0.435 0.000 0.871 241 M CB 2.759 35.727 32.600 0.614 0.000 1.740 241 M HN 0.548 nan 8.290 nan 0.000 0.464 242 T N 0.539 115.311 114.554 0.363 0.000 2.848 242 T HA 0.403 4.759 4.350 0.010 0.000 0.285 242 T C -1.544 173.089 174.700 -0.111 0.000 0.995 242 T CA -0.583 61.649 62.100 0.220 0.000 0.970 242 T CB 1.465 70.452 68.868 0.198 0.000 0.976 242 T HN 0.526 nan 8.240 nan 0.000 0.441 243 D N 1.495 121.624 120.400 -0.451 0.000 2.542 243 D HA 0.646 5.292 4.640 0.010 0.000 0.252 243 D C -0.029 175.980 176.300 -0.486 0.000 1.222 243 D CA 0.214 53.778 54.000 -0.726 0.000 0.895 243 D CB 1.321 41.082 40.800 -1.731 0.000 1.207 243 D HN 0.927 nan 8.370 nan 0.000 0.558 244 G N 3.103 111.730 108.800 -0.289 0.000 2.359 244 G HA2 0.152 4.119 3.960 0.010 0.000 0.293 244 G HA3 0.152 4.119 3.960 0.010 0.000 0.293 244 G C -3.072 171.764 174.900 -0.107 0.000 1.300 244 G CA -0.883 44.092 45.100 -0.208 0.000 0.888 244 G HN 0.302 nan 8.290 nan 0.000 0.541 245 P HA 0.401 nan 4.420 nan 0.000 0.272 245 P C 0.801 178.136 177.300 0.058 0.000 1.230 245 P CA 0.751 63.824 63.100 -0.046 0.000 0.788 245 P CB 1.425 33.063 31.700 -0.103 0.000 0.949 246 A N 2.557 125.404 122.820 0.046 0.000 2.016 246 A HA -0.091 4.235 4.320 0.010 0.000 0.217 246 A C 1.625 179.163 177.584 -0.077 0.000 1.162 246 A CA 0.842 52.938 52.037 0.099 0.000 0.662 246 A CB -0.678 18.380 19.000 0.095 0.000 0.812 246 A HN 0.607 nan 8.150 nan 0.000 0.450 247 N N 0.765 119.375 118.700 -0.149 0.000 2.234 247 N HA 0.010 4.756 4.740 0.010 0.000 0.217 247 N C 0.656 175.717 175.510 -0.748 0.000 1.028 247 N CA 0.154 53.045 53.050 -0.264 0.000 1.080 247 N CB -0.718 37.689 38.487 -0.134 0.000 1.341 247 N HN 0.461 nan 8.380 nan 0.000 0.574 248 R N 1.048 121.061 120.500 -0.812 0.000 3.251 248 R HA 0.004 4.350 4.340 0.010 0.000 0.284 248 R C 0.712 176.189 176.300 -1.373 0.000 1.053 248 R CA -0.221 55.010 56.100 -1.448 0.000 1.173 248 R CB -0.181 29.759 30.300 -0.600 0.000 1.144 248 R HN 0.299 nan 8.270 nan 0.000 0.529 249 Q N -0.401 118.585 119.800 -1.357 0.000 2.523 249 Q HA 0.145 4.491 4.340 0.010 0.000 0.283 249 Q C -0.367 175.496 176.000 -0.229 0.000 1.140 249 Q CA 1.156 56.656 55.803 -0.504 0.000 0.981 249 Q CB 0.763 29.401 28.738 -0.167 0.000 1.310 249 Q HN 0.694 nan 8.270 nan 0.000 0.483 250 A N 1.254 123.966 122.820 -0.181 0.000 2.588 250 A HA 0.526 4.852 4.320 0.010 0.000 0.290 250 A C -1.432 175.718 177.584 -0.724 0.000 1.136 250 A CA -0.634 51.196 52.037 -0.346 0.000 0.681 250 A CB 1.477 20.322 19.000 -0.258 0.000 1.282 250 A HN 0.625 nan 8.150 nan 0.000 0.421 251 Q N 0.005 119.432 119.800 -0.622 0.000 2.316 251 Q HA 0.600 4.946 4.340 0.010 0.000 0.264 251 Q C -1.835 173.931 176.000 -0.389 0.000 0.987 251 Q CA -0.263 55.246 55.803 -0.489 0.000 0.852 251 Q CB 1.834 30.592 28.738 0.033 0.000 1.287 251 Q HN 0.640 nan 8.270 nan 0.000 0.448 252 Y N 0.194 120.638 120.300 0.240 0.000 2.509 252 Y HA 0.722 5.278 4.550 0.010 0.000 0.341 252 Y C 0.014 175.947 175.900 0.055 0.000 1.038 252 Y CA -1.119 57.096 58.100 0.190 0.000 1.089 252 Y CB 1.710 40.178 38.460 0.013 0.000 1.241 252 Y HN 0.362 nan 8.280 nan 0.000 0.468 253 R N 1.351 121.907 120.500 0.094 0.000 2.739 253 R HA 0.659 5.005 4.340 0.010 0.000 0.271 253 R C -1.861 174.230 176.300 -0.349 0.000 1.010 253 R CA -0.989 54.924 56.100 -0.312 0.000 0.897 253 R CB 2.647 32.487 30.300 -0.766 0.000 1.236 253 R HN 0.674 nan 8.270 nan 0.000 0.466 254 I N 1.998 122.254 120.570 -0.524 0.000 2.389 254 I HA 0.363 4.539 4.170 0.010 0.000 0.288 254 I C -0.983 174.715 176.117 -0.698 0.000 0.999 254 I CA -0.682 60.347 61.300 -0.451 0.000 1.129 254 I CB 1.042 38.860 38.000 -0.303 0.000 1.288 254 I HN 0.372 nan 8.210 nan 0.000 0.444 255 Y N 4.931 124.785 120.300 -0.744 0.000 2.420 255 Y HA 0.532 5.088 4.550 0.010 0.000 0.334 255 Y C 0.124 175.497 175.900 -0.878 0.000 1.094 255 Y CA -0.530 56.998 58.100 -0.954 0.000 1.126 255 Y CB 1.807 39.364 38.460 -1.506 0.000 1.217 255 Y HN 0.424 nan 8.280 nan 0.000 0.462 256 K N 1.706 121.831 120.400 -0.460 0.000 2.378 256 K HA 0.905 5.231 4.320 0.010 0.000 0.252 256 K C -1.815 174.662 176.600 -0.206 0.000 0.931 256 K CA -0.684 55.347 56.287 -0.427 0.000 0.794 256 K CB 1.536 33.755 32.500 -0.468 0.000 1.181 256 K HN 0.777 nan 8.250 nan 0.000 0.425 257 A N 2.876 125.642 122.820 -0.090 0.000 2.574 257 A HA 0.416 4.742 4.320 0.010 0.000 0.297 257 A C -1.832 175.703 177.584 -0.082 0.000 1.062 257 A CA -0.909 51.138 52.037 0.016 0.000 0.686 257 A CB 1.598 20.762 19.000 0.272 0.000 1.285 257 A HN 0.785 nan 8.150 nan 0.000 0.403 258 N N 1.408 120.034 118.700 -0.123 0.000 2.346 258 N HA 0.302 5.049 4.740 0.010 0.000 0.289 258 N C -0.696 174.662 175.510 -0.254 0.000 1.027 258 N CA -0.122 52.823 53.050 -0.174 0.000 0.864 258 N CB 1.360 39.752 38.487 -0.159 0.000 1.370 258 N HN 0.736 nan 8.380 nan 0.000 0.481 259 Q N 2.221 121.761 119.800 -0.432 0.000 2.453 259 Q HA -0.228 4.119 4.340 0.010 0.000 0.294 259 Q C 0.795 176.169 176.000 -1.043 0.000 1.295 259 Q CA 0.921 56.125 55.803 -0.998 0.000 0.853 259 Q CB -1.738 26.753 28.738 -0.411 0.000 1.193 259 Q HN 1.118 nan 8.270 nan 0.000 0.461 260 G N -0.705 107.644 108.800 -0.752 0.000 2.234 260 G HA2 -0.334 3.633 3.960 0.010 0.000 0.260 260 G HA3 -0.334 3.633 3.960 0.010 0.000 0.260 260 G C 0.007 174.845 174.900 -0.103 0.000 0.987 260 G CA 0.454 45.397 45.100 -0.261 0.000 0.625 260 G HN 0.224 nan 8.290 nan 0.000 0.532 261 R N 0.175 120.605 120.500 -0.118 0.000 2.460 261 R HA 0.581 4.927 4.340 0.010 0.000 0.303 261 R C 0.497 176.792 176.300 -0.008 0.000 0.968 261 R CA -1.030 55.044 56.100 -0.044 0.000 0.889 261 R CB 1.026 31.292 30.300 -0.056 0.000 1.123 261 R HN 0.317 nan 8.270 nan 0.000 0.455 262 I N 4.440 125.031 120.570 0.035 0.000 2.598 262 I HA -0.021 4.155 4.170 0.010 0.000 0.284 262 I C 1.759 177.870 176.117 -0.011 0.000 1.140 262 I CA 0.503 61.831 61.300 0.047 0.000 1.420 262 I CB 0.406 38.452 38.000 0.076 0.000 1.387 262 I HN 0.644 nan 8.210 nan 0.000 0.553 263 I N 2.481 123.022 120.570 -0.048 0.000 4.081 263 I HA 0.629 4.805 4.170 0.010 0.000 0.333 263 I C 0.519 176.584 176.117 -0.087 0.000 1.413 263 I CA -0.189 61.069 61.300 -0.070 0.000 1.110 263 I CB 0.396 38.342 38.000 -0.090 0.000 1.082 263 I HN 0.620 nan 8.210 nan 0.000 0.402 264 G N 1.675 110.415 108.800 -0.101 0.000 2.325 264 G HA2 0.482 4.448 3.960 0.010 0.000 0.297 264 G HA3 0.482 4.448 3.960 0.010 0.000 0.297 264 G C -1.976 172.801 174.900 -0.206 0.000 1.448 264 G CA -0.363 44.658 45.100 -0.131 0.000 0.838 264 G HN 0.519 nan 8.290 nan 0.000 0.579 265 Q N -1.621 118.020 119.800 -0.265 0.000 2.756 265 Q HA 0.796 5.142 4.340 0.010 0.000 0.295 265 Q C -1.446 174.325 176.000 -0.382 0.000 0.903 265 Q CA -1.063 54.455 55.803 -0.475 0.000 0.768 265 Q CB 1.731 30.034 28.738 -0.726 0.000 1.472 265 Q HN 0.693 nan 8.270 nan 0.000 0.416 266 T N 0.308 114.587 114.554 -0.457 0.000 2.868 266 T HA 0.424 4.780 4.350 0.010 0.000 0.306 266 T C -1.643 172.848 174.700 -0.348 0.000 1.224 266 T CA -0.778 61.150 62.100 -0.287 0.000 1.012 266 T CB 1.555 70.347 68.868 -0.127 0.000 1.221 266 T HN 0.525 nan 8.240 nan 0.000 0.499 267 D N 1.376 121.654 120.400 -0.205 0.000 2.168 267 D HA 0.446 5.092 4.640 0.010 0.000 0.246 267 D C -0.323 175.920 176.300 -0.094 0.000 1.050 267 D CA -0.310 53.592 54.000 -0.163 0.000 0.857 267 D CB 1.687 42.438 40.800 -0.082 0.000 1.169 267 D HN 0.368 nan 8.370 nan 0.000 0.453 268 I N 1.419 121.929 120.570 -0.100 0.000 2.304 268 I HA 0.049 4.225 4.170 0.010 0.000 0.291 268 I C 0.695 176.916 176.117 0.173 0.000 1.018 268 I CA -0.375 60.828 61.300 -0.161 0.000 1.260 268 I CB 1.361 39.185 38.000 -0.295 0.000 1.390 268 I HN 0.084 nan 8.210 nan 0.000 0.475 269 S N 6.735 122.599 115.700 0.274 0.000 2.474 269 S HA 0.393 4.869 4.470 0.010 0.000 0.276 269 S C -0.583 174.281 174.600 0.439 0.000 1.227 269 S CA -0.058 58.330 58.200 0.314 0.000 1.050 269 S CB 0.025 63.379 63.200 0.257 0.000 0.939 269 S HN 0.433 nan 8.310 nan 0.000 0.490 270 F N 5.667 125.763 119.950 0.243 0.000 2.753 270 F HA 0.366 4.900 4.527 0.011 0.000 0.379 270 F C -0.687 175.294 175.800 0.300 0.000 1.419 270 F CA -0.951 57.183 58.000 0.224 0.000 1.113 270 F CB 0.150 39.230 39.000 0.134 0.000 2.071 270 F HN 0.491 nan 8.300 nan 0.000 0.563 271 N N 1.530 120.369 118.700 0.232 0.000 2.452 271 N HA 0.424 5.170 4.740 0.010 0.000 0.266 271 N C 1.207 176.754 175.510 0.061 0.000 1.175 271 N CA 1.421 54.585 53.050 0.190 0.000 0.945 271 N CB 1.295 39.876 38.487 0.156 0.000 1.063 271 N HN 0.822 nan 8.380 nan 0.000 0.472 272 G N 0.919 109.821 108.800 0.170 0.000 2.232 272 G HA2 -0.194 3.772 3.960 0.010 0.000 0.226 272 G HA3 -0.194 3.772 3.960 0.010 0.000 0.226 272 G C 0.421 175.167 174.900 -0.256 0.000 0.996 272 G CA -0.039 44.968 45.100 -0.156 0.000 0.626 272 G HN 0.849 nan 8.290 nan 0.000 0.509 273 G N -0.858 107.789 108.800 -0.255 0.000 2.461 273 G HA2 0.622 4.589 3.960 0.010 0.000 0.329 273 G HA3 0.622 4.589 3.960 0.010 0.000 0.329 273 G C -1.060 174.065 174.900 0.376 0.000 1.170 273 G CA -0.139 44.639 45.100 -0.537 0.000 0.935 273 G HN 0.513 nan 8.290 nan 0.000 0.492 274 H N 0.023 119.346 119.070 0.422 0.000 2.806 274 H HA 0.518 5.080 4.556 0.010 0.000 0.367 274 H C -1.253 174.158 175.328 0.139 0.000 1.136 274 H CA -0.449 55.864 56.048 0.442 0.000 1.178 274 H CB 2.103 32.187 29.762 0.536 0.000 1.718 274 H HN 0.284 nan 8.280 nan 0.000 0.540 275 I N 3.786 124.089 120.570 -0.444 0.000 2.533 275 I HA 0.281 4.457 4.170 0.010 0.000 0.290 275 I C -0.810 175.241 176.117 -0.110 0.000 1.056 275 I CA -0.571 60.518 61.300 -0.352 0.000 1.057 275 I CB 2.196 39.779 38.000 -0.696 0.000 1.240 275 I HN 0.435 nan 8.210 nan 0.000 0.423 276 E N 4.683 124.881 120.200 -0.002 0.000 2.372 276 E HA 0.230 4.586 4.350 0.010 0.000 0.279 276 E C -1.114 175.512 176.600 0.042 0.000 0.946 276 E CA -0.806 55.634 56.400 0.067 0.000 0.769 276 E CB 2.269 32.051 29.700 0.136 0.000 1.230 276 E HN 0.592 nan 8.360 nan 0.000 0.442 277 E N 0.071 120.313 120.200 0.069 0.000 2.160 277 E HA -0.217 4.139 4.350 0.010 0.000 0.180 277 E C -0.562 176.053 176.600 0.024 0.000 1.452 277 E CA 0.254 56.686 56.400 0.053 0.000 0.683 277 E CB -1.731 27.973 29.700 0.006 0.000 1.072 277 E HN 0.341 nan 8.360 nan 0.000 0.332 278 c N 1.467 120.088 118.600 0.035 0.000 2.644 278 c HA 0.184 4.760 4.570 0.010 0.000 0.417 278 c C 1.212 175.341 174.090 0.064 0.000 1.304 278 c CA -0.284 56.059 56.329 0.025 0.000 2.035 278 c CB 0.669 43.182 42.510 0.006 0.000 2.673 278 c HN 0.447 nan 8.230 nan 0.000 0.602 279 S N 2.000 117.746 115.700 0.078 0.000 2.474 279 S HA 0.364 4.840 4.470 0.010 0.000 0.320 279 S C -0.186 174.514 174.600 0.166 0.000 1.067 279 S CA -0.457 57.824 58.200 0.134 0.000 1.127 279 S CB 0.132 63.411 63.200 0.132 0.000 0.971 279 S HN 0.834 nan 8.310 nan 0.000 0.472 280 c N 3.143 121.850 118.600 0.178 0.000 2.349 280 c HA 0.924 5.500 4.570 0.010 0.000 0.361 280 c C -0.519 173.741 174.090 0.284 0.000 1.189 280 c CA -0.898 55.508 56.329 0.128 0.000 2.155 280 c CB 0.057 42.604 42.510 0.062 0.000 2.336 280 c HN 0.898 nan 8.230 nan 0.000 0.540 281 Y N -1.329 119.036 120.300 0.108 0.000 2.604 281 Y HA 0.666 5.221 4.550 0.009 0.000 0.331 281 Y C -3.274 172.697 175.900 0.119 0.000 1.158 281 Y CA -2.733 55.468 58.100 0.168 0.000 1.056 281 Y CB 0.313 38.920 38.460 0.245 0.000 1.330 281 Y HN 0.454 nan 8.280 nan 0.000 0.457 282 P HA 0.328 nan 4.420 nan 0.000 0.288 282 P C -1.277 176.119 177.300 0.161 0.000 1.267 282 P CA -0.230 62.922 63.100 0.087 0.000 0.815 282 P CB 1.781 33.548 31.700 0.111 0.000 0.989 283 N N 1.928 120.655 118.700 0.045 0.000 2.578 283 N HA 0.112 4.858 4.740 0.010 0.000 0.282 283 N C -1.152 174.360 175.510 0.004 0.000 1.119 283 N CA -0.006 53.091 53.050 0.078 0.000 0.948 283 N CB 0.412 38.981 38.487 0.137 0.000 1.546 283 N HN 0.329 nan 8.380 nan 0.000 0.525 284 D N 3.251 123.660 120.400 0.014 0.000 2.737 284 D HA -0.135 4.512 4.640 0.010 0.000 0.238 284 D C 0.883 177.173 176.300 -0.017 0.000 1.157 284 D CA 1.712 55.711 54.000 -0.002 0.000 0.694 284 D CB -1.203 39.590 40.800 -0.011 0.000 1.021 284 D HN 1.090 nan 8.370 nan 0.000 0.420 285 G N -0.115 108.676 108.800 -0.014 0.000 2.200 285 G HA2 -0.373 3.593 3.960 0.010 0.000 0.267 285 G HA3 -0.373 3.593 3.960 0.010 0.000 0.267 285 G C 0.303 175.156 174.900 -0.078 0.000 0.993 285 G CA 1.277 46.358 45.100 -0.031 0.000 0.701 285 G HN 0.538 nan 8.290 nan 0.000 0.524 286 K N -0.953 119.387 120.400 -0.099 0.000 2.435 286 K HA 0.599 4.925 4.320 0.010 0.000 0.251 286 K C -0.522 175.956 176.600 -0.203 0.000 0.954 286 K CA -1.030 55.166 56.287 -0.152 0.000 0.820 286 K CB 2.879 35.320 32.500 -0.099 0.000 1.292 286 K HN -0.030 nan 8.250 nan 0.000 0.436 287 V N 2.746 122.497 119.914 -0.273 0.000 2.334 287 V HA 0.120 4.247 4.120 0.010 0.000 0.267 287 V C -0.269 175.661 176.094 -0.274 0.000 1.040 287 V CA -0.404 61.726 62.300 -0.283 0.000 0.866 287 V CB 0.499 32.132 31.823 -0.316 0.000 1.019 287 V HN 0.653 nan 8.190 nan 0.000 0.468 288 E N 3.830 123.760 120.200 -0.451 0.000 2.174 288 E HA 0.494 4.850 4.350 0.010 0.000 0.282 288 E C -0.982 175.322 176.600 -0.494 0.000 0.992 288 E CA -0.424 55.690 56.400 -0.477 0.000 0.803 288 E CB 1.453 30.748 29.700 -0.676 0.000 1.090 288 E HN 0.649 nan 8.360 nan 0.000 0.396 289 c N 2.414 120.922 118.600 -0.153 0.000 2.634 289 c HA 0.577 5.153 4.570 0.010 0.000 0.313 289 c C -0.282 173.829 174.090 0.036 0.000 1.198 289 c CA -0.849 55.451 56.329 -0.048 0.000 1.605 289 c CB 1.163 43.636 42.510 -0.062 0.000 2.196 289 c HN 0.476 nan 8.230 nan 0.000 0.486 290 V N 1.835 121.796 119.914 0.078 0.000 2.444 290 V HA 0.533 4.659 4.120 0.010 0.000 0.294 290 V C 0.094 176.184 176.094 -0.006 0.000 1.022 290 V CA -0.207 62.116 62.300 0.038 0.000 0.850 290 V CB 0.816 32.696 31.823 0.094 0.000 0.992 290 V HN 1.162 nan 8.190 nan 0.000 0.426 291 c N 3.460 122.024 118.600 -0.060 0.000 2.880 291 c HA 0.783 5.359 4.570 0.010 0.000 0.387 291 c C 0.246 174.316 174.090 -0.033 0.000 2.619 291 c CA -0.892 55.404 56.329 -0.055 0.000 1.790 291 c CB 1.343 43.794 42.510 -0.099 0.000 2.560 291 c HN 0.934 nan 8.230 nan 0.000 0.452 292 R N 0.907 121.401 120.500 -0.010 0.000 2.621 292 R HA 0.439 4.785 4.340 0.010 0.000 0.292 292 R C -2.020 174.361 176.300 0.134 0.000 0.969 292 R CA -0.098 56.020 56.100 0.029 0.000 0.887 292 R CB 1.264 31.553 30.300 -0.018 0.000 1.180 292 R HN 0.806 nan 8.270 nan 0.000 0.450 293 D N 3.089 123.600 120.400 0.185 0.000 2.427 293 D HA 0.247 4.894 4.640 0.010 0.000 0.226 293 D C 0.296 176.730 176.300 0.222 0.000 1.076 293 D CA -0.242 53.949 54.000 0.319 0.000 0.849 293 D CB 1.657 42.684 40.800 0.378 0.000 1.052 293 D HN 0.833 nan 8.370 nan 0.000 0.515 294 G N 2.724 111.671 108.800 0.245 0.000 3.042 294 G HA2 -0.128 3.838 3.960 0.010 0.000 0.212 294 G HA3 -0.128 3.838 3.960 0.010 0.000 0.212 294 G C 0.792 175.662 174.900 -0.049 0.000 1.166 294 G CA -0.187 44.937 45.100 0.041 0.000 0.767 294 G HN 0.447 nan 8.290 nan 0.000 0.546 295 W N 1.875 122.985 121.300 -0.317 0.000 2.768 295 W HA 0.145 4.811 4.660 0.010 0.000 0.302 295 W C 1.697 178.179 176.519 -0.062 0.000 1.080 295 W CA 2.241 59.440 57.345 -0.243 0.000 1.611 295 W CB -0.211 29.125 29.460 -0.208 0.000 1.179 295 W HN 0.124 nan 8.180 nan 0.000 0.512 296 T N -2.068 112.529 114.554 0.070 0.000 3.403 296 T HA 0.403 4.759 4.350 0.010 0.000 0.308 296 T C 0.193 174.860 174.700 -0.056 0.000 0.952 296 T CA 0.070 62.111 62.100 -0.097 0.000 0.970 296 T CB -0.317 68.326 68.868 -0.375 0.000 1.189 296 T HN 0.171 nan 8.240 nan 0.000 0.528 297 G N -0.066 108.763 108.800 0.048 0.000 2.370 297 G HA2 0.498 4.465 3.960 0.010 0.000 0.317 297 G HA3 0.498 4.465 3.960 0.010 0.000 0.317 297 G C 0.342 175.278 174.900 0.060 0.000 1.162 297 G CA -0.406 44.727 45.100 0.055 0.000 0.922 297 G HN 0.176 nan 8.290 nan 0.000 0.454 298 T N 1.627 116.198 114.554 0.028 0.000 3.040 298 T HA 0.032 4.388 4.350 0.010 0.000 0.252 298 T C 1.197 175.817 174.700 -0.134 0.000 1.064 298 T CA 0.109 62.177 62.100 -0.054 0.000 1.110 298 T CB -0.047 68.776 68.868 -0.075 0.000 0.921 298 T HN 0.703 nan 8.240 nan 0.000 0.480 299 N N 1.785 120.482 118.700 -0.006 0.000 2.495 299 N HA 0.250 4.996 4.740 0.010 0.000 0.280 299 N C -0.643 174.986 175.510 0.198 0.000 1.168 299 N CA -0.550 52.530 53.050 0.051 0.000 0.978 299 N CB 0.973 39.629 38.487 0.282 0.000 1.191 299 N HN 0.117 nan 8.380 nan 0.000 0.497 300 R N 0.132 120.733 120.500 0.167 0.000 2.368 300 R HA 0.428 4.774 4.340 0.010 0.000 0.302 300 R C -2.126 174.251 176.300 0.128 0.000 1.002 300 R CA -1.649 54.542 56.100 0.151 0.000 0.929 300 R CB 1.229 31.533 30.300 0.006 0.000 1.073 300 R HN 0.525 nan 8.270 nan 0.000 0.464 301 P HA 0.076 nan 4.420 nan 0.000 0.272 301 P C -0.687 176.403 177.300 -0.349 0.000 1.223 301 P CA -0.143 62.620 63.100 -0.561 0.000 0.784 301 P CB 0.990 32.357 31.700 -0.555 0.000 0.923 302 V N 3.424 123.099 119.914 -0.397 0.000 2.789 302 V HA 0.486 4.612 4.120 0.010 0.000 0.311 302 V C 0.090 176.018 176.094 -0.275 0.000 1.073 302 V CA -0.705 61.424 62.300 -0.285 0.000 0.921 302 V CB 1.912 33.514 31.823 -0.368 0.000 1.009 302 V HN 0.489 nan 8.190 nan 0.000 0.426 303 L N 3.341 124.456 121.223 -0.181 0.000 2.504 303 L HA 0.764 5.110 4.340 0.010 0.000 0.265 303 L C -1.229 175.602 176.870 -0.065 0.000 0.975 303 L CA -0.559 54.186 54.840 -0.158 0.000 0.864 303 L CB 1.829 43.723 42.059 -0.274 0.000 1.212 303 L HN 0.331 nan 8.230 nan 0.000 0.416 304 V N 5.053 124.971 119.914 0.007 0.000 2.455 304 V HA 0.339 4.465 4.120 0.010 0.000 0.273 304 V C 0.484 176.578 176.094 0.001 0.000 1.045 304 V CA 0.190 62.497 62.300 0.011 0.000 0.976 304 V CB 1.128 32.991 31.823 0.067 0.000 0.993 304 V HN 0.615 nan 8.190 nan 0.000 0.475 305 I N 4.364 124.895 120.570 -0.064 0.000 2.330 305 I HA 0.365 4.541 4.170 0.010 0.000 0.289 305 I C 0.579 176.626 176.117 -0.117 0.000 1.001 305 I CA 0.077 61.340 61.300 -0.062 0.000 1.193 305 I CB 1.560 39.487 38.000 -0.121 0.000 1.345 305 I HN 0.537 nan 8.210 nan 0.000 0.461 309 D N 1.914 122.363 120.400 0.082 0.000 2.395 309 D HA 0.125 4.772 4.640 0.010 0.000 0.226 309 D C 0.768 177.098 176.300 0.048 0.000 1.146 309 D CA -0.533 53.499 54.000 0.053 0.000 0.830 309 D CB 0.312 41.122 40.800 0.016 0.000 0.958 309 D HN -0.083 nan 8.370 nan 0.000 0.501 310 L N 0.232 121.510 121.223 0.092 0.000 4.988 310 L HA -0.242 4.104 4.340 0.010 0.000 0.439 310 L C 0.624 177.564 176.870 0.117 0.000 1.080 310 L CA 0.966 55.855 54.840 0.082 0.000 1.018 310 L CB -2.814 39.251 42.059 0.011 0.000 1.945 310 L HN 0.414 nan 8.230 nan 0.000 0.782 311 S N -0.340 115.393 115.700 0.055 0.000 2.603 311 S HA 0.653 5.129 4.470 0.010 0.000 0.268 311 S C -0.240 174.384 174.600 0.040 0.000 1.317 311 S CA 0.337 58.523 58.200 -0.023 0.000 1.012 311 S CB 2.004 65.162 63.200 -0.069 0.000 0.926 311 S HN 0.589 nan 8.310 nan 0.000 0.539 312 Y N -1.294 118.972 120.300 -0.056 0.000 2.905 312 Y HA 0.764 5.320 4.550 0.010 0.000 0.322 312 Y C -0.884 174.979 175.900 -0.062 0.000 1.455 312 Y CA -1.527 56.532 58.100 -0.069 0.000 1.083 312 Y CB 0.973 39.377 38.460 -0.093 0.000 1.473 312 Y HN 0.862 nan 8.280 nan 0.000 0.449 313 R N 1.516 122.147 120.500 0.218 0.000 2.522 313 R HA 0.718 5.064 4.340 0.010 0.000 0.283 313 R C -2.446 173.927 176.300 0.122 0.000 1.074 313 R CA -0.753 55.409 56.100 0.103 0.000 0.925 313 R CB 2.442 32.760 30.300 0.030 0.000 1.205 313 R HN 0.852 nan 8.270 nan 0.000 0.436 314 V N 3.363 123.317 119.914 0.067 0.000 3.074 314 V HA 0.993 5.119 4.120 0.010 0.000 0.314 314 V C -0.141 175.868 176.094 -0.143 0.000 1.117 314 V CA 0.494 62.679 62.300 -0.191 0.000 1.014 314 V CB 1.913 33.459 31.823 -0.462 0.000 1.057 314 V HN 1.000 nan 8.190 nan 0.000 0.438 315 G N 2.562 111.189 108.800 -0.288 0.000 2.600 315 G HA2 0.261 4.227 3.960 0.010 0.000 0.103 315 G HA3 0.261 4.227 3.960 0.010 0.000 0.103 315 G C -1.909 172.809 174.900 -0.303 0.000 1.090 315 G CA -0.081 45.015 45.100 -0.007 0.000 1.090 315 G HN 0.707 nan 8.290 nan 0.000 0.500 316 Y N -0.791 119.511 120.300 0.004 0.000 2.625 316 Y HA 0.628 5.184 4.550 0.011 0.000 0.338 316 Y C 0.143 175.944 175.900 -0.166 0.000 1.123 316 Y CA -0.802 57.278 58.100 -0.034 0.000 1.046 316 Y CB 2.032 40.514 38.460 0.037 0.000 1.299 316 Y HN 0.471 nan 8.280 nan 0.000 0.464 317 L N 2.075 123.284 121.223 -0.023 0.000 2.477 317 L HA -0.053 4.293 4.340 0.010 0.000 0.272 317 L C 0.598 177.430 176.870 -0.063 0.000 1.157 317 L CA -0.012 54.716 54.840 -0.187 0.000 0.889 317 L CB 0.454 42.440 42.059 -0.122 0.000 1.158 317 L HN 0.990 nan 8.230 nan 0.000 0.473 318 c N 3.455 121.972 118.600 -0.138 0.000 2.413 318 c HA -0.128 4.448 4.570 0.010 0.000 0.277 318 c C 1.735 175.837 174.090 0.020 0.000 1.228 318 c CA 0.225 56.527 56.329 -0.046 0.000 1.731 318 c CB -1.031 41.441 42.510 -0.064 0.000 2.042 318 c HN 0.950 nan 8.230 nan 0.000 0.468 319 A N 0.769 123.600 122.820 0.019 0.000 2.583 319 A HA 0.196 4.523 4.320 0.010 0.000 0.254 319 A C 1.282 178.947 177.584 0.134 0.000 0.960 319 A CA 0.985 53.056 52.037 0.056 0.000 0.904 319 A CB -0.178 18.844 19.000 0.036 0.000 0.827 319 A HN 0.914 nan 8.150 nan 0.000 0.450 320 G N 1.567 110.437 108.800 0.117 0.000 3.340 320 G HA2 0.406 4.372 3.960 0.010 0.000 0.240 320 G HA3 0.406 4.372 3.960 0.010 0.000 0.240 320 G C 0.100 175.187 174.900 0.312 0.000 1.327 320 G CA 0.059 45.272 45.100 0.188 0.000 1.170 320 G HN 0.659 nan 8.290 nan 0.000 0.520 321 I N 1.283 121.986 120.570 0.221 0.000 2.512 321 I HA 0.269 4.445 4.170 0.010 0.000 0.287 321 I C -2.309 173.636 176.117 -0.287 0.000 1.069 321 I CA -2.537 58.769 61.300 0.011 0.000 1.056 321 I CB 3.552 41.538 38.000 -0.022 0.000 1.229 321 I HN -0.079 nan 8.210 nan 0.000 0.429 322 P HA 0.086 nan 4.420 nan 0.000 0.271 322 P C 0.156 177.220 177.300 -0.394 0.000 1.226 322 P CA -0.098 62.494 63.100 -0.848 0.000 0.765 322 P CB 1.169 32.255 31.700 -1.025 0.000 0.835 323 S N 0.379 115.901 115.700 -0.296 0.000 2.540 323 S HA 0.111 4.587 4.470 0.010 0.000 0.222 323 S C 0.497 175.001 174.600 -0.161 0.000 1.008 323 S CA -0.210 57.863 58.200 -0.211 0.000 0.939 323 S CB -0.101 62.982 63.200 -0.194 0.000 0.865 323 S HN 0.307 nan 8.310 nan 0.000 0.499 324 D N 1.929 122.243 120.400 -0.143 0.000 2.348 324 D HA 0.525 5.171 4.640 0.010 0.000 0.249 324 D C -0.814 175.452 176.300 -0.057 0.000 1.110 324 D CA 0.440 54.392 54.000 -0.081 0.000 0.967 324 D CB 1.687 42.459 40.800 -0.048 0.000 1.139 324 D HN 0.134 nan 8.370 nan 0.000 0.466 325 T N 2.703 117.250 114.554 -0.012 0.000 2.921 325 T HA 0.420 4.776 4.350 0.010 0.000 0.297 325 T C -2.410 172.344 174.700 0.091 0.000 1.013 325 T CA -1.085 61.039 62.100 0.039 0.000 0.990 325 T CB 2.182 71.096 68.868 0.076 0.000 1.023 325 T HN 0.291 nan 8.240 nan 0.000 0.447 326 P HA 0.447 nan 4.420 nan 0.000 0.273 326 P C -0.692 176.632 177.300 0.040 0.000 1.250 326 P CA -0.473 62.686 63.100 0.098 0.000 0.793 326 P CB 1.013 32.789 31.700 0.126 0.000 1.011 327 R N -1.828 118.679 120.500 0.011 0.000 2.741 327 R HA 0.733 5.079 4.340 0.010 0.000 0.274 327 R C -0.371 175.917 176.300 -0.021 0.000 1.029 327 R CA -1.097 54.983 56.100 -0.033 0.000 0.880 327 R CB 0.009 30.245 30.300 -0.107 0.000 1.264 327 R HN 0.474 nan 8.270 nan 0.000 0.465 328 G N -0.168 108.616 108.800 -0.027 0.000 2.568 328 G HA2 0.319 4.285 3.960 0.010 0.000 0.293 328 G HA3 0.319 4.285 3.960 0.010 0.000 0.293 328 G C -0.291 174.600 174.900 -0.015 0.000 1.347 328 G CA -0.633 44.469 45.100 0.003 0.000 1.039 328 G HN 0.682 nan 8.290 nan 0.000 0.523 329 E N -0.501 119.705 120.200 0.010 0.000 2.002 329 E HA 0.125 4.481 4.350 0.010 0.000 0.196 329 E C 0.316 176.931 176.600 0.024 0.000 0.974 329 E CA 0.687 57.090 56.400 0.006 0.000 0.853 329 E CB -0.166 29.543 29.700 0.015 0.000 0.808 329 E HN 0.484 nan 8.360 nan 0.000 0.492 336 S N -0.858 114.756 115.700 -0.144 0.000 2.668 336 S HA 0.431 4.907 4.470 0.010 0.000 0.277 336 S C 0.664 175.254 174.600 -0.017 0.000 1.170 336 S CA -0.219 57.910 58.200 -0.118 0.000 0.994 336 S CB 0.916 63.995 63.200 -0.202 0.000 1.051 336 S HN 0.928 nan 8.310 nan 0.000 0.484 337 c N 2.846 121.444 118.600 -0.004 0.000 2.468 337 c HA 0.080 4.656 4.570 0.010 0.000 0.277 337 c C 2.425 176.581 174.090 0.109 0.000 1.400 337 c CA 1.138 57.484 56.329 0.029 0.000 1.770 337 c CB -1.318 41.189 42.510 -0.004 0.000 1.905 337 c HN 0.976 nan 8.230 nan 0.000 0.519 338 T N -3.625 110.994 114.554 0.107 0.000 2.975 338 T HA 0.202 4.558 4.350 0.010 0.000 0.257 338 T C 0.381 175.221 174.700 0.233 0.000 1.003 338 T CA 0.112 62.322 62.100 0.183 0.000 0.932 338 T CB 0.164 69.087 68.868 0.092 0.000 1.087 338 T HN 0.311 nan 8.240 nan 0.000 0.512 339 S N 2.302 118.014 115.700 0.020 0.000 2.564 339 S HA 0.658 5.134 4.470 0.010 0.000 0.274 339 S C -3.106 171.031 174.600 -0.770 0.000 1.124 339 S CA -1.418 56.629 58.200 -0.255 0.000 0.869 339 S CB 2.402 65.485 63.200 -0.195 0.000 1.105 339 S HN 0.114 nan 8.310 nan 0.000 0.472 340 P HA 0.364 nan 4.420 nan 0.000 0.274 340 P C -1.228 175.832 177.300 -0.400 0.000 1.231 340 P CA -0.239 62.347 63.100 -0.856 0.000 0.790 340 P CB 0.472 31.837 31.700 -0.557 0.000 0.951 341 M N 0.823 120.311 119.600 -0.186 0.000 2.433 341 M HA 0.582 5.068 4.480 0.010 0.000 0.290 341 M C 0.031 176.424 176.300 0.155 0.000 1.173 341 M CA -0.154 55.102 55.300 -0.072 0.000 0.905 341 M CB 2.704 35.131 32.600 -0.287 0.000 1.692 341 M HN 0.768 nan 8.290 nan 0.000 0.462 345 Q N 0.081 119.900 119.800 0.031 0.000 2.349 345 Q HA 0.226 4.572 4.340 0.010 0.000 0.287 345 Q C 1.175 177.218 176.000 0.072 0.000 1.044 345 Q CA 0.773 56.610 55.803 0.057 0.000 0.918 345 Q CB 0.750 29.521 28.738 0.056 0.000 1.242 345 Q HN 0.355 nan 8.270 nan 0.000 0.405 346 G N 1.329 110.198 108.800 0.114 0.000 2.768 346 G HA2 -0.070 3.896 3.960 0.010 0.000 0.201 346 G HA3 -0.070 3.896 3.960 0.010 0.000 0.201 346 G C 0.309 175.325 174.900 0.193 0.000 1.089 346 G CA 0.045 45.233 45.100 0.146 0.000 0.787 346 G HN 0.505 nan 8.290 nan 0.000 0.547 347 Y N 1.502 121.838 120.300 0.060 0.000 2.262 347 Y HA 0.443 5.000 4.550 0.010 0.000 0.402 347 Y C 0.885 176.831 175.900 0.077 0.000 1.320 347 Y CA 0.549 58.688 58.100 0.066 0.000 1.895 347 Y CB 0.510 39.008 38.460 0.062 0.000 1.662 347 Y HN 0.339 nan 8.280 nan 0.000 0.671 348 G N -0.767 107.685 108.800 -0.579 0.000 2.430 348 G HA2 0.469 4.436 3.960 0.010 0.000 0.300 348 G HA3 0.469 4.436 3.960 0.010 0.000 0.300 348 G C -2.318 172.319 174.900 -0.439 0.000 1.330 348 G CA -0.101 44.797 45.100 -0.337 0.000 0.813 348 G HN 0.939 nan 8.290 nan 0.000 0.487 349 V N -0.515 119.282 119.914 -0.195 0.000 3.048 349 V HA 0.711 4.837 4.120 0.010 0.000 0.303 349 V C -0.703 175.264 176.094 -0.211 0.000 1.214 349 V CA -0.983 61.237 62.300 -0.133 0.000 0.984 349 V CB 2.008 33.854 31.823 0.038 0.000 1.054 349 V HN 1.000 nan 8.190 nan 0.000 0.430 350 K N 3.454 123.550 120.400 -0.507 0.000 2.412 350 K HA 0.583 4.909 4.320 0.010 0.000 0.284 350 K C 0.068 176.543 176.600 -0.208 0.000 1.046 350 K CA 0.794 56.789 56.287 -0.486 0.000 0.999 350 K CB 0.558 32.495 32.500 -0.940 0.000 0.941 350 K HN 1.004 nan 8.250 nan 0.000 0.474 351 G N 2.838 111.583 108.800 -0.091 0.000 3.105 351 G HA2 0.681 4.647 3.960 0.010 0.000 0.277 351 G HA3 0.681 4.647 3.960 0.010 0.000 0.277 351 G C -1.361 173.586 174.900 0.079 0.000 1.375 351 G CA -0.902 44.209 45.100 0.019 0.000 0.962 351 G HN 0.633 nan 8.290 nan 0.000 0.541 352 F N -2.454 117.431 119.950 -0.109 0.000 2.824 352 F HA 0.928 5.463 4.527 0.012 0.000 0.330 352 F C -0.060 175.681 175.800 -0.098 0.000 1.175 352 F CA -1.119 56.800 58.000 -0.135 0.000 0.974 352 F CB 1.553 40.423 39.000 -0.216 0.000 1.430 352 F HN 1.132 nan 8.300 nan 0.000 0.507 353 G N -0.008 108.745 108.800 -0.079 0.000 2.633 353 G HA2 0.529 4.495 3.960 0.010 0.000 0.299 353 G HA3 0.529 4.495 3.960 0.010 0.000 0.299 353 G C -2.634 172.263 174.900 -0.005 0.000 1.501 353 G CA -0.826 44.242 45.100 -0.054 0.000 0.887 353 G HN 0.604 nan 8.290 nan 0.000 0.561 354 F N 2.035 122.150 119.950 0.275 0.000 2.507 354 F HA 0.565 5.097 4.527 0.009 0.000 0.328 354 F C 0.617 176.498 175.800 0.135 0.000 1.136 354 F CA -1.040 56.979 58.000 0.032 0.000 0.930 354 F CB 2.150 41.167 39.000 0.029 0.000 1.166 354 F HN 0.390 nan 8.300 nan 0.000 0.436 355 R N 3.695 124.221 120.500 0.044 0.000 2.491 355 R HA 0.239 4.585 4.340 0.010 0.000 0.283 355 R C -1.057 175.214 176.300 -0.049 0.000 1.072 355 R CA 0.041 55.959 56.100 -0.303 0.000 1.048 355 R CB 0.899 30.352 30.300 -1.411 0.000 0.983 355 R HN 0.665 nan 8.270 nan 0.000 0.450 356 Q N 3.456 123.255 119.800 -0.001 0.000 2.674 356 Q HA 0.242 4.588 4.340 0.010 0.000 0.249 356 Q C 0.576 176.565 176.000 -0.019 0.000 1.011 356 Q CA 0.035 55.858 55.803 0.035 0.000 0.734 356 Q CB 1.590 30.382 28.738 0.091 0.000 1.201 356 Q HN 1.026 nan 8.270 nan 0.000 0.498 357 G N 2.172 110.939 108.800 -0.054 0.000 3.181 357 G HA2 -0.394 3.572 3.960 0.010 0.000 0.322 357 G HA3 -0.394 3.572 3.960 0.010 0.000 0.322 357 G C 0.787 175.661 174.900 -0.043 0.000 1.246 357 G CA 1.053 46.127 45.100 -0.043 0.000 0.989 357 G HN 0.460 nan 8.290 nan 0.000 0.607 358 T N 1.442 116.008 114.554 0.019 0.000 2.975 358 T HA 0.340 4.696 4.350 0.010 0.000 0.257 358 T C 0.556 175.347 174.700 0.152 0.000 1.003 358 T CA 0.844 63.004 62.100 0.100 0.000 0.932 358 T CB 0.137 69.056 68.868 0.084 0.000 1.087 358 T HN 0.498 nan 8.240 nan 0.000 0.512 359 D N 0.741 121.188 120.400 0.078 0.000 2.440 359 D HA 0.505 5.151 4.640 0.010 0.000 0.269 359 D C -0.531 175.854 176.300 0.142 0.000 1.249 359 D CA -0.197 53.838 54.000 0.058 0.000 1.055 359 D CB 0.815 41.585 40.800 -0.050 0.000 1.104 359 D HN -0.026 nan 8.370 nan 0.000 0.561 360 V N -0.150 119.821 119.914 0.094 0.000 2.882 360 V HA 0.321 4.447 4.120 0.010 0.000 0.295 360 V C -1.993 174.191 176.094 0.150 0.000 1.273 360 V CA -0.744 61.699 62.300 0.239 0.000 0.949 360 V CB 1.239 33.326 31.823 0.441 0.000 1.071 360 V HN 0.564 nan 8.190 nan 0.000 0.432 361 W N 7.602 129.040 121.300 0.230 0.000 2.316 361 W HA 0.714 5.381 4.660 0.012 0.000 0.308 361 W C 0.289 176.840 176.519 0.053 0.000 1.106 361 W CA -0.599 56.868 57.345 0.203 0.000 1.262 361 W CB 1.624 31.322 29.460 0.398 0.000 1.233 361 W HN 0.636 nan 8.180 nan 0.000 0.447 362 M N 3.167 122.848 119.600 0.134 0.000 2.456 362 M HA 0.875 5.361 4.480 0.010 0.000 0.324 362 M C 0.077 176.138 176.300 -0.399 0.000 1.124 362 M CA -0.665 54.525 55.300 -0.183 0.000 0.959 362 M CB 1.673 34.201 32.600 -0.120 0.000 1.692 362 M HN 0.371 nan 8.290 nan 0.000 0.444 363 G N 2.094 110.392 108.800 -0.837 0.000 2.417 363 G HA2 0.908 4.874 3.960 0.010 0.000 0.334 363 G HA3 0.908 4.874 3.960 0.010 0.000 0.334 363 G C -1.294 173.243 174.900 -0.605 0.000 1.150 363 G CA -1.037 43.553 45.100 -0.850 0.000 0.923 363 G HN 1.070 nan 8.290 nan 0.000 0.485 364 R N -0.828 119.227 120.500 -0.742 0.000 2.664 364 R HA 0.467 4.813 4.340 0.010 0.000 0.260 364 R C -0.411 175.618 176.300 -0.451 0.000 1.062 364 R CA -0.739 55.096 56.100 -0.441 0.000 0.902 364 R CB 0.267 30.398 30.300 -0.282 0.000 1.258 364 R HN 0.734 nan 8.270 nan 0.000 0.465 365 T N -0.046 114.431 114.554 -0.127 0.000 2.903 365 T HA 0.175 4.532 4.350 0.010 0.000 0.314 365 T C 1.479 176.150 174.700 -0.048 0.000 1.078 365 T CA -0.465 61.648 62.100 0.022 0.000 1.114 365 T CB 0.500 69.456 68.868 0.146 0.000 0.987 365 T HN 0.572 nan 8.240 nan 0.000 0.548 366 I N 0.945 121.510 120.570 -0.007 0.000 2.233 366 I HA -0.058 4.118 4.170 0.010 0.000 0.243 366 I C 2.069 178.180 176.117 -0.009 0.000 1.093 366 I CA 0.651 61.938 61.300 -0.022 0.000 1.380 366 I CB -0.425 37.574 38.000 -0.002 0.000 1.067 366 I HN 0.703 nan 8.210 nan 0.000 0.413 367 S N 0.625 116.334 115.700 0.015 0.000 2.560 367 S HA 0.034 4.511 4.470 0.010 0.000 0.284 367 S C 1.140 175.755 174.600 0.025 0.000 1.327 367 S CA -0.102 58.111 58.200 0.021 0.000 1.055 367 S CB 0.501 63.729 63.200 0.046 0.000 0.868 367 S HN 0.179 nan 8.310 nan 0.000 0.506 368 R N 2.073 122.583 120.500 0.017 0.000 2.297 368 R HA 0.102 4.448 4.340 0.010 0.000 0.197 368 R C 1.094 177.417 176.300 0.038 0.000 0.943 368 R CA 0.797 56.903 56.100 0.009 0.000 1.038 368 R CB 0.131 30.429 30.300 -0.005 0.000 0.957 368 R HN 0.612 nan 8.270 nan 0.000 0.484 369 T N -1.555 113.035 114.554 0.062 0.000 3.115 369 T HA 0.155 4.511 4.350 0.010 0.000 0.256 369 T C 0.544 175.323 174.700 0.131 0.000 0.970 369 T CA -0.050 62.102 62.100 0.087 0.000 1.010 369 T CB 0.630 69.540 68.868 0.070 0.000 1.151 369 T HN -0.066 nan 8.240 nan 0.000 0.479 370 S N 1.233 117.021 115.700 0.147 0.000 2.646 370 S HA 0.422 4.898 4.470 0.010 0.000 0.276 370 S C 0.218 174.974 174.600 0.260 0.000 1.222 370 S CA -0.664 57.675 58.200 0.232 0.000 1.014 370 S CB 1.119 64.492 63.200 0.289 0.000 0.991 370 S HN 0.197 nan 8.310 nan 0.000 0.533 371 R N 1.947 122.657 120.500 0.350 0.000 4.680 371 R HA 0.152 4.498 4.340 0.010 0.000 0.222 371 R C -0.332 176.243 176.300 0.457 0.000 1.803 371 R CA -0.127 56.187 56.100 0.356 0.000 1.560 371 R CB -0.306 30.194 30.300 0.334 0.000 1.412 371 R HN 0.563 nan 8.270 nan 0.000 0.815 372 S N -0.595 115.287 115.700 0.304 0.000 2.596 372 S HA 0.745 5.221 4.470 0.010 0.000 0.318 372 S C 0.092 174.738 174.600 0.075 0.000 1.097 372 S CA -0.474 57.794 58.200 0.113 0.000 1.080 372 S CB 2.130 65.180 63.200 -0.250 0.000 0.991 372 S HN 0.541 nan 8.310 nan 0.000 0.471 373 G N 1.375 110.250 108.800 0.124 0.000 2.675 373 G HA2 0.219 4.185 3.960 0.010 0.000 0.686 373 G HA3 0.219 4.185 3.960 0.010 0.000 0.686 373 G C -1.316 173.748 174.900 0.273 0.000 1.215 373 G CA -0.862 44.324 45.100 0.144 0.000 0.777 373 G HN 1.292 nan 8.290 nan 0.000 0.638 374 F N 1.669 121.696 119.950 0.130 0.000 2.588 374 F HA 0.694 5.227 4.527 0.011 0.000 0.314 374 F C -0.124 175.770 175.800 0.157 0.000 1.134 374 F CA -0.118 57.973 58.000 0.153 0.000 0.961 374 F CB 1.871 41.002 39.000 0.219 0.000 1.239 374 F HN 0.971 nan 8.300 nan 0.000 0.448 375 E N 5.276 125.163 120.200 -0.522 0.000 2.449 375 E HA 0.646 5.002 4.350 0.010 0.000 0.278 375 E C -1.924 174.459 176.600 -0.361 0.000 0.992 375 E CA -1.132 55.143 56.400 -0.208 0.000 0.807 375 E CB 3.240 32.885 29.700 -0.092 0.000 1.350 375 E HN 0.624 nan 8.360 nan 0.000 0.462 376 I N 1.741 122.290 120.570 -0.035 0.000 2.548 376 I HA 0.337 4.513 4.170 0.010 0.000 0.287 376 I C -1.791 174.516 176.117 0.318 0.000 1.103 376 I CA -0.850 60.474 61.300 0.040 0.000 1.049 376 I CB 1.017 39.059 38.000 0.069 0.000 1.232 376 I HN 0.520 nan 8.210 nan 0.000 0.429 377 L N 6.683 128.034 121.223 0.214 0.000 2.331 377 L HA 0.608 4.954 4.340 0.010 0.000 0.275 377 L C -0.196 176.707 176.870 0.054 0.000 1.022 377 L CA -0.830 54.107 54.840 0.162 0.000 0.812 377 L CB 1.708 43.778 42.059 0.019 0.000 1.257 377 L HN 0.565 nan 8.230 nan 0.000 0.435 378 R N 2.903 123.206 120.500 -0.328 0.000 2.265 378 R HA 0.511 4.857 4.340 0.010 0.000 0.328 378 R C -1.151 174.939 176.300 -0.350 0.000 0.969 378 R CA -0.577 55.080 56.100 -0.738 0.000 0.832 378 R CB 0.811 30.188 30.300 -1.539 0.000 1.139 378 R HN 0.458 nan 8.270 nan 0.000 0.457 379 I N 4.628 125.071 120.570 -0.212 0.000 2.321 379 I HA 0.212 4.388 4.170 0.010 0.000 0.291 379 I C 0.309 176.375 176.117 -0.086 0.000 0.998 379 I CA -0.674 60.563 61.300 -0.106 0.000 1.227 379 I CB 1.272 39.249 38.000 -0.038 0.000 1.368 379 I HN 0.642 nan 8.210 nan 0.000 0.466 380 K N 6.842 127.196 120.400 -0.077 0.000 2.447 380 K HA 0.000 4.326 4.320 0.010 0.000 0.281 380 K C 0.602 177.199 176.600 -0.005 0.000 1.031 380 K CA 0.277 56.534 56.287 -0.050 0.000 1.019 380 K CB 0.287 32.760 32.500 -0.044 0.000 0.918 380 K HN 0.559 nan 8.250 nan 0.000 0.476 381 N N 2.157 120.869 118.700 0.020 0.000 2.765 381 N HA -0.204 4.542 4.740 0.010 0.000 0.248 381 N C 0.851 176.414 175.510 0.089 0.000 1.063 381 N CA 1.172 54.257 53.050 0.059 0.000 0.862 381 N CB -1.293 37.217 38.487 0.038 0.000 1.145 381 N HN 0.885 nan 8.380 nan 0.000 0.581 382 G N -0.632 108.217 108.800 0.081 0.000 2.586 382 G HA2 -0.226 3.740 3.960 0.010 0.000 0.215 382 G HA3 -0.226 3.740 3.960 0.010 0.000 0.215 382 G C 1.057 176.038 174.900 0.134 0.000 1.128 382 G CA 0.801 45.952 45.100 0.084 0.000 0.774 382 G HN 0.593 nan 8.290 nan 0.000 0.543 383 W N 1.715 123.032 121.300 0.027 0.000 2.737 383 W HA 0.018 4.684 4.660 0.010 0.000 0.262 383 W C 1.228 177.774 176.519 0.045 0.000 1.282 383 W CA 1.544 58.917 57.345 0.048 0.000 1.386 383 W CB 0.314 29.812 29.460 0.064 0.000 1.099 383 W HN 0.239 nan 8.180 nan 0.000 0.621 384 T N -2.243 112.418 114.554 0.179 0.000 3.170 384 T HA 0.343 4.699 4.350 0.010 0.000 0.288 384 T C -0.024 174.707 174.700 0.052 0.000 0.992 384 T CA -0.187 61.975 62.100 0.104 0.000 0.909 384 T CB 0.524 69.499 68.868 0.177 0.000 1.133 384 T HN -0.029 nan 8.240 nan 0.000 0.530 385 Q N 0.068 119.891 119.800 0.038 0.000 2.391 385 Q HA 0.362 4.708 4.340 0.010 0.000 0.279 385 Q C -0.572 175.435 176.000 0.012 0.000 1.028 385 Q CA -0.652 55.164 55.803 0.021 0.000 0.836 385 Q CB 1.977 30.730 28.738 0.027 0.000 1.414 385 Q HN 0.053 nan 8.270 nan 0.000 0.397 386 T N 0.647 115.201 114.554 -0.001 0.000 3.650 386 T HA -0.027 4.329 4.350 0.010 0.000 0.254 386 T C 0.628 175.334 174.700 0.010 0.000 1.130 386 T CA 0.437 62.536 62.100 -0.003 0.000 0.984 386 T CB -0.357 68.492 68.868 -0.032 0.000 1.039 386 T HN 0.409 nan 8.240 nan 0.000 0.586 387 S N 1.332 117.041 115.700 0.016 0.000 2.558 387 S HA 0.021 4.497 4.470 0.010 0.000 0.287 387 S C 1.039 175.650 174.600 0.019 0.000 1.321 387 S CA 0.098 58.307 58.200 0.014 0.000 1.048 387 S CB 0.365 63.573 63.200 0.014 0.000 0.844 387 S HN 0.530 nan 8.310 nan 0.000 0.512 388 K N 2.054 122.462 120.400 0.012 0.000 2.520 388 K HA 0.170 4.496 4.320 0.010 0.000 0.206 388 K C -0.258 176.342 176.600 -0.000 0.000 1.122 388 K CA -0.200 56.096 56.287 0.015 0.000 1.045 388 K CB 0.511 33.024 32.500 0.020 0.000 0.932 388 K HN 0.664 nan 8.250 nan 0.000 0.571 389 E N 3.301 123.496 120.200 -0.008 0.000 1.858 389 E HA -0.013 4.343 4.350 0.010 0.000 0.267 389 E C -0.643 175.936 176.600 -0.035 0.000 1.215 389 E CA -0.141 56.248 56.400 -0.018 0.000 0.952 389 E CB 0.356 30.045 29.700 -0.017 0.000 1.058 389 E HN 0.100 nan 8.360 nan 0.000 0.407 390 Q N 4.569 124.349 119.800 -0.033 0.000 2.296 390 Q HA 0.099 4.445 4.340 0.010 0.000 0.262 390 Q C 0.427 176.393 176.000 -0.056 0.000 0.981 390 Q CA 0.004 55.778 55.803 -0.049 0.000 0.905 390 Q CB 0.807 29.529 28.738 -0.027 0.000 1.186 390 Q HN 0.747 nan 8.270 nan 0.000 0.399 391 I N 2.789 123.300 120.570 -0.099 0.000 4.035 391 I HA 0.168 4.344 4.170 0.010 0.000 0.321 391 I C 0.602 176.674 176.117 -0.075 0.000 1.289 391 I CA 0.262 61.508 61.300 -0.091 0.000 1.236 391 I CB 0.398 38.324 38.000 -0.124 0.000 1.076 391 I HN 0.560 nan 8.210 nan 0.000 0.418 395 Q N 3.928 123.913 119.800 0.309 0.000 2.296 395 Q HA 0.340 4.686 4.340 0.010 0.000 0.254 395 Q C -1.702 174.476 176.000 0.296 0.000 0.936 395 Q CA -0.804 55.188 55.803 0.315 0.000 0.834 395 Q CB 2.120 31.092 28.738 0.389 0.000 1.340 395 Q HN 0.400 nan 8.270 nan 0.000 0.428 396 V N 3.963 124.035 119.914 0.263 0.000 2.607 396 V HA 0.237 4.363 4.120 0.010 0.000 0.289 396 V C 0.586 176.902 176.094 0.370 0.000 1.053 396 V CA -0.245 62.210 62.300 0.258 0.000 0.996 396 V CB 1.526 33.456 31.823 0.177 0.000 0.995 396 V HN 0.809 nan 8.190 nan 0.000 0.476 397 V N 3.724 123.910 119.914 0.453 0.000 3.612 397 V HA 0.204 4.330 4.120 0.010 0.000 0.268 397 V C 0.022 176.411 176.094 0.493 0.000 1.365 397 V CA 0.420 63.087 62.300 0.612 0.000 1.044 397 V CB 1.379 33.631 31.823 0.714 0.000 0.820 397 V HN 0.618 nan 8.190 nan 0.000 0.444 398 V N 2.034 122.176 119.914 0.379 0.000 2.577 398 V HA 0.300 4.426 4.120 0.010 0.000 0.294 398 V C -0.771 175.434 176.094 0.185 0.000 1.052 398 V CA -1.256 61.215 62.300 0.287 0.000 0.891 398 V CB 1.825 33.856 31.823 0.348 0.000 1.017 398 V HN 0.586 nan 8.190 nan 0.000 0.436 399 D N 2.667 123.125 120.400 0.096 0.000 2.346 399 D HA -0.089 4.557 4.640 0.010 0.000 0.236 399 D C 0.895 177.193 176.300 -0.004 0.000 1.259 399 D CA 0.196 54.214 54.000 0.030 0.000 0.898 399 D CB 0.518 41.302 40.800 -0.027 0.000 1.178 399 D HN 0.540 nan 8.370 nan 0.000 0.457 400 N N -0.470 118.208 118.700 -0.036 0.000 2.515 400 N HA -0.004 4.742 4.740 0.010 0.000 0.191 400 N C 0.627 176.035 175.510 -0.169 0.000 1.182 400 N CA -0.141 52.863 53.050 -0.076 0.000 0.879 400 N CB -0.077 38.377 38.487 -0.054 0.000 0.984 400 N HN 0.409 nan 8.380 nan 0.000 0.453 401 L N -0.476 120.628 121.223 -0.199 0.000 2.667 401 L HA 0.278 4.624 4.340 0.010 0.000 0.232 401 L C -0.220 176.402 176.870 -0.412 0.000 1.138 401 L CA -0.043 54.627 54.840 -0.284 0.000 0.921 401 L CB -0.005 41.921 42.059 -0.221 0.000 1.180 401 L HN 0.108 nan 8.230 nan 0.000 0.487 402 N N -0.801 117.674 118.700 -0.374 0.000 2.240 402 N HA 0.220 4.966 4.740 0.010 0.000 0.302 402 N C -1.324 174.015 175.510 -0.286 0.000 1.106 402 N CA -0.497 52.329 53.050 -0.372 0.000 0.778 402 N CB 1.703 40.064 38.487 -0.211 0.000 1.431 402 N HN -0.055 nan 8.380 nan 0.000 0.479 403 W N 1.374 122.702 121.300 0.047 0.000 2.210 403 W HA 0.121 4.786 4.660 0.010 0.000 0.330 403 W C 1.504 178.106 176.519 0.137 0.000 1.334 403 W CA -0.254 57.140 57.345 0.082 0.000 1.227 403 W CB 0.528 30.021 29.460 0.055 0.000 1.178 403 W HN 0.503 nan 8.180 nan 0.000 0.560 404 S N 2.113 118.082 115.700 0.449 0.000 4.093 404 S HA 0.969 5.445 4.470 0.010 0.000 0.213 404 S C 0.427 175.241 174.600 0.356 0.000 1.039 404 S CA -0.075 58.350 58.200 0.375 0.000 1.687 404 S CB 1.018 64.465 63.200 0.412 0.000 0.882 404 S HN 1.030 nan 8.310 nan 0.000 0.701 405 G N -0.599 108.419 108.800 0.364 0.000 2.288 405 G HA2 0.229 4.196 3.960 0.010 0.000 0.227 405 G HA3 0.229 4.196 3.960 0.010 0.000 0.227 405 G C -1.475 173.695 174.900 0.450 0.000 1.339 405 G CA -0.698 44.629 45.100 0.379 0.000 1.057 405 G HN 0.583 nan 8.290 nan 0.000 0.470 406 Y N 1.520 121.971 120.300 0.252 0.000 2.546 406 Y HA 0.429 4.985 4.550 0.010 0.000 0.351 406 Y C 1.325 177.293 175.900 0.112 0.000 1.266 406 Y CA 0.222 58.480 58.100 0.264 0.000 1.487 406 Y CB 0.736 39.456 38.460 0.434 0.000 1.365 406 Y HN 1.061 nan 8.280 nan 0.000 0.642 407 S N -0.405 115.206 115.700 -0.148 0.000 2.548 407 S HA 0.780 5.256 4.470 0.010 0.000 0.278 407 S C -0.595 173.352 174.600 -1.089 0.000 1.150 407 S CA -0.532 57.209 58.200 -0.765 0.000 0.907 407 S CB 1.456 64.522 63.200 -0.224 0.000 1.108 407 S HN 0.985 nan 8.310 nan 0.000 0.459 408 G N 0.807 108.308 108.800 -2.165 0.000 2.730 408 G HA2 0.807 4.774 3.960 0.010 0.000 0.289 408 G HA3 0.807 4.774 3.960 0.010 0.000 0.289 408 G C -0.800 173.760 174.900 -0.567 0.000 1.341 408 G CA -0.592 43.931 45.100 -0.962 0.000 0.932 408 G HN 1.419 nan 8.290 nan 0.000 0.481 409 S N -1.160 114.567 115.700 0.045 0.000 2.607 409 S HA 0.909 5.385 4.470 0.010 0.000 0.303 409 S C -0.742 174.256 174.600 0.663 0.000 1.086 409 S CA -0.658 57.689 58.200 0.246 0.000 0.995 409 S CB 1.800 64.954 63.200 -0.075 0.000 1.084 409 S HN 1.732 nan 8.310 nan 0.000 0.507 410 F N -2.176 118.061 119.950 0.479 0.000 2.926 410 F HA 0.848 5.381 4.527 0.010 0.000 0.321 410 F C -0.606 175.452 175.800 0.430 0.000 1.168 410 F CA -0.780 57.490 58.000 0.451 0.000 0.890 410 F CB 1.034 40.297 39.000 0.438 0.000 1.357 410 F HN 0.692 nan 8.300 nan 0.000 0.468 411 T N -0.028 114.682 114.554 0.260 0.000 2.565 411 T HA 0.658 5.014 4.350 0.010 0.000 0.266 411 T C 0.076 174.856 174.700 0.134 0.000 0.905 411 T CA 0.204 62.340 62.100 0.059 0.000 1.122 411 T CB 0.938 69.929 68.868 0.204 0.000 1.437 411 T HN 0.996 nan 8.240 nan 0.000 0.506 412 L N -0.648 120.590 121.223 0.025 0.000 3.121 412 L HA -0.295 4.051 4.340 0.010 0.000 0.404 412 L C 2.113 178.981 176.870 -0.003 0.000 0.695 412 L CA 1.544 56.397 54.840 0.020 0.000 3.096 412 L CB -1.786 40.301 42.059 0.048 0.000 0.683 412 L HN 0.711 nan 8.230 nan 0.000 0.743 413 S N -0.346 115.350 115.700 -0.007 0.000 2.377 413 S HA 0.237 4.713 4.470 0.010 0.000 0.223 413 S C 1.604 176.189 174.600 -0.025 0.000 1.030 413 S CA 1.751 59.932 58.200 -0.032 0.000 0.970 413 S CB 0.720 63.898 63.200 -0.036 0.000 0.830 413 S HN 1.436 nan 8.310 nan 0.000 0.473 414 G N 1.289 110.083 108.800 -0.011 0.000 2.195 414 G HA2 -0.245 3.721 3.960 0.010 0.000 0.246 414 G HA3 -0.245 3.721 3.960 0.010 0.000 0.246 414 G C 0.149 175.045 174.900 -0.008 0.000 0.984 414 G CA 0.332 45.428 45.100 -0.008 0.000 0.633 414 G HN 0.618 nan 8.290 nan 0.000 0.525 415 K N 0.442 120.834 120.400 -0.013 0.000 2.132 415 K HA 0.403 4.729 4.320 0.010 0.000 0.240 415 K C 1.036 177.633 176.600 -0.004 0.000 1.036 415 K CA 0.470 56.748 56.287 -0.014 0.000 0.888 415 K CB 0.191 32.676 32.500 -0.025 0.000 1.071 415 K HN 0.358 nan 8.250 nan 0.000 0.502 416 D N -1.506 118.891 120.400 -0.005 0.000 2.349 416 D HA 0.035 4.681 4.640 0.010 0.000 0.214 416 D C 0.369 176.672 176.300 0.005 0.000 1.063 416 D CA -0.333 53.668 54.000 0.002 0.000 0.847 416 D CB -0.082 40.718 40.800 0.001 0.000 0.933 416 D HN 0.436 nan 8.370 nan 0.000 0.513 417 c N -1.006 117.593 118.600 -0.001 0.000 2.822 417 c HA 0.703 5.279 4.570 0.010 0.000 0.341 417 c C -0.147 173.945 174.090 0.003 0.000 1.301 417 c CA -1.501 54.829 56.329 0.002 0.000 1.706 417 c CB 0.667 43.172 42.510 -0.009 0.000 2.178 417 c HN 0.154 nan 8.230 nan 0.000 0.481 418 L N 2.235 123.468 121.223 0.016 0.000 2.261 418 L HA 0.383 4.729 4.340 0.010 0.000 0.289 418 L C -0.070 176.781 176.870 -0.030 0.000 1.059 418 L CA -0.299 54.554 54.840 0.022 0.000 0.816 418 L CB 0.951 43.055 42.059 0.076 0.000 1.191 418 L HN 0.602 nan 8.230 nan 0.000 0.431 419 V N 6.156 126.030 119.914 -0.067 0.000 2.529 419 V HA 0.094 4.220 4.120 0.010 0.000 0.292 419 V C -1.695 174.258 176.094 -0.236 0.000 1.028 419 V CA -0.950 61.262 62.300 -0.147 0.000 1.074 419 V CB 0.598 32.336 31.823 -0.142 0.000 0.958 419 V HN 0.613 nan 8.190 nan 0.000 0.481 420 P HA 0.375 nan 4.420 nan 0.000 0.293 420 P C -1.012 175.919 177.300 -0.615 0.000 1.300 420 P CA -0.286 62.361 63.100 -0.755 0.000 0.792 420 P CB 1.085 32.050 31.700 -1.226 0.000 0.925 421 c N 4.268 122.473 118.600 -0.658 0.000 2.994 421 c HA 0.833 5.409 4.570 0.010 0.000 0.304 421 c C -0.173 173.751 174.090 -0.276 0.000 1.273 421 c CA -0.409 55.581 56.329 -0.564 0.000 1.537 421 c CB 1.102 43.021 42.510 -0.985 0.000 2.001 421 c HN 0.713 nan 8.230 nan 0.000 0.471 422 F N -0.505 119.349 119.950 -0.159 0.000 2.692 422 F HA 0.936 5.470 4.527 0.011 0.000 0.320 422 F C -1.530 174.305 175.800 0.059 0.000 1.123 422 F CA -1.218 56.667 58.000 -0.191 0.000 0.961 422 F CB 1.032 39.383 39.000 -1.083 0.000 1.383 422 F HN 0.791 nan 8.300 nan 0.000 0.483 423 W N 0.784 122.196 121.300 0.187 0.000 2.936 423 W HA 0.789 5.456 4.660 0.012 0.000 0.338 423 W C -2.416 174.146 176.519 0.072 0.000 1.121 423 W CA -1.583 55.792 57.345 0.052 0.000 1.209 423 W CB 0.917 30.405 29.460 0.046 0.000 1.420 423 W HN 0.502 nan 8.180 nan 0.000 0.516 424 V N 2.230 122.269 119.914 0.208 0.000 2.409 424 V HA 0.193 4.319 4.120 0.010 0.000 0.291 424 V C 0.103 176.351 176.094 0.258 0.000 1.020 424 V CA -0.672 61.611 62.300 -0.028 0.000 0.848 424 V CB 1.428 33.066 31.823 -0.309 0.000 0.990 424 V HN 0.624 nan 8.190 nan 0.000 0.430 425 E N 4.869 125.300 120.200 0.385 0.000 2.301 425 E HA 0.491 4.847 4.350 0.010 0.000 0.275 425 E C -1.037 175.716 176.600 0.256 0.000 1.030 425 E CA -0.563 56.054 56.400 0.361 0.000 0.852 425 E CB 1.101 31.083 29.700 0.471 0.000 1.060 425 E HN 0.635 nan 8.360 nan 0.000 0.401 426 M N 5.426 125.154 119.600 0.213 0.000 2.018 426 M HA 0.348 4.834 4.480 0.010 0.000 0.311 426 M C -0.644 175.771 176.300 0.191 0.000 0.928 426 M CA -0.472 54.964 55.300 0.226 0.000 0.911 426 M CB 1.143 33.881 32.600 0.230 0.000 1.447 426 M HN 0.396 nan 8.290 nan 0.000 0.407 427 I N 4.118 124.795 120.570 0.177 0.000 2.471 427 I HA 0.231 4.407 4.170 0.010 0.000 0.286 427 I C 0.287 176.399 176.117 -0.008 0.000 1.079 427 I CA -0.119 61.221 61.300 0.068 0.000 1.398 427 I CB 0.185 38.188 38.000 0.005 0.000 1.403 427 I HN 0.529 nan 8.210 nan 0.000 0.530 428 R N 4.105 124.575 120.500 -0.050 0.000 2.854 428 R HA 0.766 5.112 4.340 0.010 0.000 0.271 428 R C 0.066 176.093 176.300 -0.455 0.000 0.994 428 R CA -0.546 55.461 56.100 -0.156 0.000 0.945 428 R CB 1.513 31.851 30.300 0.062 0.000 1.194 428 R HN 0.870 nan 8.270 nan 0.000 0.476 429 G N 1.458 109.837 108.800 -0.702 0.000 2.681 429 G HA2 -0.263 3.703 3.960 0.010 0.000 0.220 429 G HA3 -0.263 3.703 3.960 0.010 0.000 0.220 429 G C -0.922 173.574 174.900 -0.672 0.000 1.353 429 G CA -0.609 43.861 45.100 -1.050 0.000 0.872 429 G HN 0.499 nan 8.290 nan 0.000 0.557 430 K N 1.374 121.418 120.400 -0.594 0.000 2.580 430 K HA 0.070 4.396 4.320 0.010 0.000 0.278 430 K C -0.991 175.404 176.600 -0.341 0.000 0.960 430 K CA 0.106 56.162 56.287 -0.385 0.000 0.988 430 K CB 0.801 33.130 32.500 -0.284 0.000 0.887 430 K HN 0.371 nan 8.250 nan 0.000 0.509 431 P HA -0.083 nan 4.420 nan 0.000 0.222 431 P C 0.269 177.395 177.300 -0.289 0.000 1.157 431 P CA 1.049 64.001 63.100 -0.247 0.000 0.816 431 P CB 0.334 31.928 31.700 -0.177 0.000 0.813 432 E N 0.520 120.459 120.200 -0.436 0.000 2.338 432 E HA -0.044 4.312 4.350 0.010 0.000 0.197 432 E C 0.642 177.041 176.600 -0.336 0.000 1.007 432 E CA 0.859 56.972 56.400 -0.478 0.000 0.849 432 E CB 0.145 29.165 29.700 -1.134 0.000 0.774 432 E HN 0.557 nan 8.360 nan 0.000 0.506 436 T N -1.069 113.310 114.554 -0.292 0.000 2.883 436 T HA 0.368 4.724 4.350 0.010 0.000 0.301 436 T C 1.086 175.594 174.700 -0.320 0.000 1.158 436 T CA -0.994 60.909 62.100 -0.329 0.000 1.007 436 T CB 1.028 69.451 68.868 -0.740 0.000 1.186 436 T HN 0.350 nan 8.240 nan 0.000 0.499 437 I N -1.306 119.202 120.570 -0.104 0.000 3.291 437 I HA 0.325 4.501 4.170 0.010 0.000 0.279 437 I C 0.467 176.598 176.117 0.023 0.000 1.294 437 I CA -0.570 60.722 61.300 -0.013 0.000 1.428 437 I CB -0.184 37.873 38.000 0.094 0.000 1.070 437 I HN 0.621 nan 8.210 nan 0.000 0.478 438 W N 1.174 122.438 121.300 -0.060 0.000 2.869 438 W HA 0.737 5.403 4.660 0.011 0.000 0.345 438 W C -1.205 175.259 176.519 -0.092 0.000 1.191 438 W CA -1.017 56.291 57.345 -0.062 0.000 1.104 438 W CB 0.418 29.846 29.460 -0.054 0.000 1.471 438 W HN -0.278 nan 8.180 nan 0.000 0.612 439 T N 1.311 116.005 114.554 0.232 0.000 3.172 439 T HA 0.408 4.764 4.350 0.010 0.000 0.320 439 T C -0.994 173.870 174.700 0.274 0.000 1.085 439 T CA -0.245 61.884 62.100 0.049 0.000 1.052 439 T CB 2.012 70.839 68.868 -0.069 0.000 1.107 439 T HN 0.568 nan 8.240 nan 0.000 0.458 440 S N 1.525 117.404 115.700 0.299 0.000 2.973 440 S HA 0.965 5.441 4.470 0.010 0.000 0.317 440 S C -1.566 173.117 174.600 0.139 0.000 1.196 440 S CA -0.208 58.123 58.200 0.219 0.000 0.894 440 S CB 1.331 64.668 63.200 0.229 0.000 1.292 440 S HN 1.266 nan 8.310 nan 0.000 0.614 441 S N -0.083 115.676 115.700 0.099 0.000 2.586 441 S HA 0.670 5.146 4.470 0.010 0.000 0.277 441 S C -0.868 173.766 174.600 0.056 0.000 1.131 441 S CA -0.711 57.543 58.200 0.089 0.000 0.848 441 S CB 1.034 64.283 63.200 0.081 0.000 1.091 441 S HN 0.631 nan 8.310 nan 0.000 0.453 442 S N 1.188 116.938 115.700 0.083 0.000 2.618 442 S HA 1.004 5.480 4.470 0.010 0.000 0.284 442 S C -0.155 174.486 174.600 0.069 0.000 1.102 442 S CA -0.168 58.064 58.200 0.053 0.000 0.984 442 S CB 0.948 64.198 63.200 0.084 0.000 1.280 442 S HN 1.967 nan 8.310 nan 0.000 0.525 443 S N -0.278 115.459 115.700 0.062 0.000 2.622 443 S HA 0.528 5.004 4.470 0.010 0.000 0.275 443 S C -1.665 172.967 174.600 0.053 0.000 1.112 443 S CA -1.109 57.143 58.200 0.088 0.000 0.837 443 S CB -0.043 63.194 63.200 0.061 0.000 1.082 443 S HN 0.891 nan 8.310 nan 0.000 0.456 444 I N -0.389 120.222 120.570 0.068 0.000 2.647 444 I HA 0.877 5.053 4.170 0.010 0.000 0.295 444 I C -1.162 174.933 176.117 -0.036 0.000 1.078 444 I CA -1.378 59.919 61.300 -0.005 0.000 1.048 444 I CB 2.014 40.028 38.000 0.022 0.000 1.239 444 I HN 0.480 nan 8.210 nan 0.000 0.421 445 V N 5.701 125.554 119.914 -0.101 0.000 2.483 445 V HA 0.581 4.707 4.120 0.010 0.000 0.295 445 V C 0.140 176.143 176.094 -0.151 0.000 1.035 445 V CA -0.437 61.818 62.300 -0.075 0.000 0.896 445 V CB 1.678 33.443 31.823 -0.098 0.000 0.986 445 V HN 0.655 nan 8.190 nan 0.000 0.447 446 M N 3.297 122.659 119.600 -0.395 0.000 2.530 446 M HA 0.575 5.061 4.480 0.010 0.000 0.307 446 M C -0.913 175.222 176.300 -0.274 0.000 1.161 446 M CA -0.170 54.848 55.300 -0.470 0.000 0.903 446 M CB 1.719 33.725 32.600 -0.991 0.000 1.711 446 M HN 0.646 nan 8.290 nan 0.000 0.451 447 c N 0.258 118.829 118.600 -0.048 0.000 2.802 447 c HA 0.708 5.285 4.570 0.010 0.000 0.307 447 c C 1.726 175.826 174.090 0.017 0.000 1.222 447 c CA -0.035 56.284 56.329 -0.017 0.000 1.580 447 c CB 1.546 43.977 42.510 -0.132 0.000 2.119 447 c HN 1.108 nan 8.230 nan 0.000 0.479 448 G N 1.142 109.858 108.800 -0.140 0.000 3.901 448 G HA2 -0.072 3.894 3.960 0.010 0.000 0.234 448 G HA3 -0.072 3.894 3.960 0.010 0.000 0.234 448 G C 0.351 174.985 174.900 -0.443 0.000 0.906 448 G CA 1.738 46.594 45.100 -0.407 0.000 0.722 448 G HN 1.659 nan 8.290 nan 0.000 1.399 449 V N -0.587 119.180 119.914 -0.245 0.000 3.401 449 V HA -0.140 3.986 4.120 0.010 0.000 0.488 449 V C -0.292 175.733 176.094 -0.116 0.000 0.682 449 V CA 0.841 63.068 62.300 -0.123 0.000 2.033 449 V CB -0.244 31.527 31.823 -0.087 0.000 2.477 449 V HN 0.794 nan 8.190 nan 0.000 0.503 450 D N 3.869 124.255 120.400 -0.023 0.000 2.434 450 D HA 0.319 4.965 4.640 0.010 0.000 0.232 450 D C -0.202 175.907 176.300 -0.318 0.000 1.166 450 D CA 0.611 54.515 54.000 -0.160 0.000 0.830 450 D CB 0.047 40.722 40.800 -0.209 0.000 0.960 450 D HN 0.580 nan 8.370 nan 0.000 0.497 451 Y N 0.089 120.352 120.300 -0.061 0.000 2.662 451 Y HA 0.322 4.878 4.550 0.010 0.000 0.335 451 Y C 0.478 176.378 175.900 0.000 0.000 1.066 451 Y CA -1.257 56.830 58.100 -0.023 0.000 1.116 451 Y CB 1.325 39.771 38.460 -0.022 0.000 1.308 451 Y HN -0.309 nan 8.280 nan 0.000 0.502 452 E N 1.138 121.461 120.200 0.205 0.000 2.109 452 E HA 0.470 4.826 4.350 0.010 0.000 0.278 452 E C -1.619 175.084 176.600 0.172 0.000 0.954 452 E CA -0.425 56.077 56.400 0.170 0.000 0.779 452 E CB 1.120 30.908 29.700 0.148 0.000 1.093 452 E HN 0.391 nan 8.360 nan 0.000 0.401 453 V N 3.529 123.551 119.914 0.179 0.000 2.407 453 V HA 0.326 4.452 4.120 0.010 0.000 0.278 453 V C 0.481 176.704 176.094 0.216 0.000 1.037 453 V CA -0.647 61.766 62.300 0.188 0.000 0.900 453 V CB 1.170 33.119 31.823 0.210 0.000 0.983 453 V HN 0.838 nan 8.190 nan 0.000 0.459 454 A N 4.037 126.961 122.820 0.173 0.000 2.520 454 A HA 0.199 4.525 4.320 0.010 0.000 0.235 454 A C 0.187 177.901 177.584 0.217 0.000 1.065 454 A CA -0.223 51.904 52.037 0.152 0.000 0.764 454 A CB -0.132 18.905 19.000 0.062 0.000 1.002 454 A HN 0.850 nan 8.150 nan 0.000 0.502 455 D N -0.449 120.072 120.400 0.202 0.000 2.382 455 D HA 0.481 5.127 4.640 0.010 0.000 0.240 455 D C -0.300 176.160 176.300 0.267 0.000 1.146 455 D CA 0.962 55.105 54.000 0.238 0.000 0.897 455 D CB 0.422 41.335 40.800 0.189 0.000 1.197 455 D HN 0.568 nan 8.370 nan 0.000 0.432 456 W N -0.263 120.986 121.300 -0.085 0.000 2.900 456 W HA 0.299 4.964 4.660 0.009 0.000 0.382 456 W C -1.368 174.957 176.519 -0.323 0.000 1.108 456 W CA -0.648 56.495 57.345 -0.338 0.000 1.132 456 W CB 0.530 29.539 29.460 -0.752 0.000 1.474 456 W HN 0.101 nan 8.180 nan 0.000 0.566 457 S N 1.879 117.128 115.700 -0.751 0.000 2.707 457 S HA 0.492 4.968 4.470 0.010 0.000 0.312 457 S C -1.197 172.942 174.600 -0.768 0.000 1.116 457 S CA -0.433 57.479 58.200 -0.479 0.000 1.078 457 S CB 0.308 63.377 63.200 -0.219 0.000 0.997 457 S HN 0.381 nan 8.310 nan 0.000 0.477 458 W N 7.361 128.572 121.300 -0.148 0.000 1.899 458 W HA 0.226 4.894 4.660 0.013 0.000 0.325 458 W C 0.861 177.297 176.519 -0.139 0.000 0.737 458 W CA -0.620 56.618 57.345 -0.177 0.000 2.332 458 W CB -0.328 29.160 29.460 0.046 0.000 2.200 458 W HN 0.780 nan 8.180 nan 0.000 0.530 459 H N -1.480 117.637 119.070 0.079 0.000 2.660 459 H HA 0.037 4.599 4.556 0.011 0.000 0.374 459 H C 0.992 176.388 175.328 0.113 0.000 1.291 459 H CA -0.020 56.086 56.048 0.097 0.000 1.437 459 H CB 1.093 30.872 29.762 0.028 0.000 1.509 459 H HN 0.015 nan 8.280 nan 0.000 0.614 460 D N 0.660 121.244 120.400 0.306 0.000 2.137 460 D HA -0.154 4.492 4.640 0.010 0.000 0.189 460 D C 1.805 178.240 176.300 0.225 0.000 0.998 460 D CA 3.379 57.518 54.000 0.232 0.000 0.839 460 D CB -0.696 40.243 40.800 0.232 0.000 0.962 460 D HN 0.978 nan 8.370 nan 0.000 0.446 461 G N -0.862 108.114 108.800 0.294 0.000 2.217 461 G HA2 -0.186 3.780 3.960 0.010 0.000 0.246 461 G HA3 -0.186 3.780 3.960 0.010 0.000 0.246 461 G C 0.560 175.583 174.900 0.205 0.000 0.990 461 G CA 0.829 46.080 45.100 0.252 0.000 0.627 461 G HN 0.844 nan 8.290 nan 0.000 0.522 462 A N -0.144 122.809 122.820 0.222 0.000 2.475 462 A HA 0.580 4.906 4.320 0.010 0.000 0.239 462 A C 0.487 178.231 177.584 0.267 0.000 1.087 462 A CA 0.781 52.984 52.037 0.276 0.000 0.779 462 A CB 0.165 19.347 19.000 0.303 0.000 1.036 462 A HN 0.931 nan 8.150 nan 0.000 0.506 463 I N 1.734 122.519 120.570 0.358 0.000 2.405 463 I HA 0.221 4.397 4.170 0.010 0.000 0.280 463 I C -0.556 175.789 176.117 0.380 0.000 1.027 463 I CA 0.037 61.511 61.300 0.290 0.000 1.161 463 I CB 0.597 38.730 38.000 0.220 0.000 1.300 463 I HN 0.439 nan 8.210 nan 0.000 0.463 464 L N 6.978 128.348 121.223 0.245 0.000 2.399 464 L HA 0.591 4.938 4.340 0.010 0.000 0.265 464 L C -1.762 175.212 176.870 0.172 0.000 1.089 464 L CA -1.653 53.313 54.840 0.211 0.000 0.802 464 L CB 0.681 42.767 42.059 0.046 0.000 1.180 464 L HN 0.371 nan 8.230 nan 0.000 0.454 465 P HA 0.318 nan 4.420 nan 0.000 0.276 465 P C -0.982 176.595 177.300 0.462 0.000 1.261 465 P CA -0.403 62.842 63.100 0.241 0.000 0.800 465 P CB 0.913 32.706 31.700 0.156 0.000 1.066 466 F N 0.110 120.231 119.950 0.285 0.000 2.375 466 F HA 0.124 4.657 4.527 0.009 0.000 0.317 466 F C 1.724 177.589 175.800 0.108 0.000 1.124 466 F CA -0.845 57.255 58.000 0.166 0.000 1.050 466 F CB -0.292 38.762 39.000 0.089 0.000 1.314 466 F HN 0.249 nan 8.300 nan 0.000 0.511 467 D N 0.280 120.789 120.400 0.182 0.000 2.280 467 D HA -0.097 4.549 4.640 0.010 0.000 0.206 467 D C 0.534 176.911 176.300 0.128 0.000 0.988 467 D CA 1.450 55.504 54.000 0.091 0.000 0.886 467 D CB 0.006 40.809 40.800 0.004 0.000 0.914 467 D HN 0.113 nan 8.370 nan 0.000 0.473 468 I N 0.000 120.693 120.570 0.205 0.000 2.984 468 I HA 0.000 4.176 4.170 0.010 0.000 0.288 468 I CA 0.000 61.424 61.300 0.207 0.000 1.566 468 I CB 0.000 38.094 38.000 0.156 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494