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 3f7o_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTQQPGAPW GLGRISHRSK GSTTYEYDTS GGSGTcAYVI DTGVEASHPE DATA SEQUENCE FEGRASQIKS FISGQNTDGN GHGTHCAGTI GSKTYGVAKK TKIYGVKVLD DATA SEQUENCE NSGSGSYSGI ISGMDFAVQD SKSRScPKGV VANMSLGGGK AQSVNDGAAA DATA SEQUENCE MIRAGVFLAV AAGNDNANAA NYSPASEPTV cTVGATTSSD ARSSFSNYGN DATA SEQUENCE LVDIFAPGSN ILSTWIGGTT NTISGTSMAT PHIVGLGAYL AGLEGFPGAQ DATA SEQUENCE ALcKRIQTLS TKNVLTGIPS GTVNYLAFNG NPSG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 Y N 1.791 122.020 120.300 -0.119 0.000 2.526 2 Y HA 0.414 4.962 4.550 -0.003 0.000 0.330 2 Y C 1.465 177.212 175.900 -0.255 0.000 1.156 2 Y CA 1.582 59.568 58.100 -0.190 0.000 1.419 2 Y CB 0.941 39.319 38.460 -0.137 0.000 1.250 2 Y HN 0.764 nan 8.280 nan 0.000 0.540 3 T N 3.005 117.283 114.554 -0.460 0.000 2.804 3 T HA 0.644 4.993 4.350 -0.002 0.000 0.272 3 T C -0.831 173.615 174.700 -0.422 0.000 0.986 3 T CA -1.153 60.693 62.100 -0.424 0.000 0.999 3 T CB 1.901 70.425 68.868 -0.573 0.000 1.307 3 T HN 0.557 nan 8.240 nan 0.000 0.586 4 Q N -0.351 119.301 119.800 -0.247 0.000 2.456 4 Q HA 0.606 4.945 4.340 -0.002 0.000 0.284 4 Q C -1.698 174.339 176.000 0.062 0.000 1.061 4 Q CA -1.062 54.699 55.803 -0.070 0.000 0.799 4 Q CB 2.110 30.858 28.738 0.016 0.000 1.445 4 Q HN 0.536 nan 8.270 nan 0.000 0.411 5 Q N 1.491 121.389 119.800 0.165 0.000 2.414 5 Q HA 0.408 4.746 4.340 -0.002 0.000 0.256 5 Q C -2.663 173.428 176.000 0.152 0.000 0.974 5 Q CA -1.871 54.038 55.803 0.176 0.000 0.723 5 Q CB 1.982 30.869 28.738 0.248 0.000 1.281 5 Q HN 0.505 nan 8.270 nan 0.000 0.470 6 P HA 0.099 nan 4.420 nan 0.000 0.272 6 P C 0.144 177.494 177.300 0.083 0.000 1.230 6 P CA 0.615 63.769 63.100 0.090 0.000 0.788 6 P CB 0.634 32.372 31.700 0.064 0.000 0.949 7 G N 0.669 109.518 108.800 0.083 0.000 2.390 7 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.299 7 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.299 7 G C 0.432 175.381 174.900 0.083 0.000 1.002 7 G CA 0.169 45.316 45.100 0.078 0.000 0.979 7 G HN 0.776 nan 8.290 nan 0.000 0.513 8 A N -0.105 122.778 122.820 0.105 0.000 2.304 8 A HA 0.781 5.099 4.320 -0.002 0.000 0.271 8 A C -1.254 176.384 177.584 0.090 0.000 1.091 8 A CA -1.223 50.866 52.037 0.086 0.000 0.812 8 A CB 0.469 19.552 19.000 0.140 0.000 1.056 8 A HN 0.239 nan 8.150 nan 0.000 0.489 9 P HA -0.095 nan 4.420 nan 0.000 0.264 9 P C 1.013 178.342 177.300 0.048 0.000 1.183 9 P CA 0.052 63.187 63.100 0.059 0.000 0.763 9 P CB 0.280 31.982 31.700 0.003 0.000 0.807 10 W N 3.590 124.931 121.300 0.069 0.000 2.325 10 W HA -0.171 4.488 4.660 -0.001 0.000 0.299 10 W C 1.294 177.848 176.519 0.058 0.000 1.215 10 W CA 1.431 58.812 57.345 0.059 0.000 1.244 10 W CB -1.987 27.500 29.460 0.046 0.000 1.140 10 W HN 0.416 nan 8.180 nan 0.000 0.523 11 G N 2.161 110.427 108.800 -0.891 0.000 2.450 11 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.220 11 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.220 11 G C 1.795 176.533 174.900 -0.269 0.000 1.130 11 G CA 1.337 45.895 45.100 -0.904 0.000 0.760 11 G HN 0.334 nan 8.290 nan 0.000 0.557 12 L N 0.442 121.546 121.223 -0.198 0.000 2.217 12 L HA 0.090 4.429 4.340 -0.002 0.000 0.211 12 L C 3.018 179.909 176.870 0.035 0.000 1.107 12 L CA 0.849 55.498 54.840 -0.318 0.000 0.783 12 L CB -0.469 41.212 42.059 -0.630 0.000 0.919 12 L HN 0.327 nan 8.230 nan 0.000 0.442 13 G N -0.272 108.634 108.800 0.177 0.000 2.430 13 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.216 13 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.216 13 G C 1.741 176.878 174.900 0.396 0.000 1.146 13 G CA 0.127 45.430 45.100 0.339 0.000 0.793 13 G HN 0.141 nan 8.290 nan 0.000 0.537 14 R N 0.392 121.076 120.500 0.306 0.000 2.075 14 R HA 0.104 4.442 4.340 -0.002 0.000 0.232 14 R C 2.377 178.861 176.300 0.305 0.000 1.126 14 R CA 0.712 57.003 56.100 0.318 0.000 0.963 14 R CB -0.567 29.952 30.300 0.365 0.000 0.858 14 R HN 0.250 nan 8.270 nan 0.000 0.435 15 I N 0.712 121.415 120.570 0.221 0.000 2.335 15 I HA -0.187 3.982 4.170 -0.002 0.000 0.251 15 I C 1.146 177.458 176.117 0.325 0.000 1.129 15 I CA 1.692 63.125 61.300 0.221 0.000 1.402 15 I CB -0.863 37.188 38.000 0.086 0.000 1.069 15 I HN 0.211 nan 8.210 nan 0.000 0.424 16 S N -0.886 115.037 115.700 0.371 0.000 2.582 16 S HA 0.215 4.683 4.470 -0.002 0.000 0.234 16 S C 0.344 175.042 174.600 0.164 0.000 0.961 16 S CA -0.368 57.986 58.200 0.255 0.000 0.953 16 S CB -0.065 63.276 63.200 0.234 0.000 0.800 16 S HN 0.365 nan 8.310 nan 0.000 0.471 17 H N 0.283 119.673 119.070 0.533 0.000 2.996 17 H HA 0.398 4.953 4.556 -0.001 0.000 0.368 17 H C 0.097 175.432 175.328 0.012 0.000 1.185 17 H CA -0.864 55.378 56.048 0.324 0.000 1.160 17 H CB 1.406 31.286 29.762 0.198 0.000 1.820 17 H HN -0.064 nan 8.280 nan 0.000 0.547 18 R N 0.587 120.990 120.500 -0.161 0.000 2.115 18 R HA 0.021 4.360 4.340 -0.002 0.000 0.226 18 R C 0.714 176.966 176.300 -0.079 0.000 1.100 18 R CA 0.376 56.276 56.100 -0.335 0.000 0.980 18 R CB 0.055 30.134 30.300 -0.369 0.000 0.875 18 R HN 0.236 nan 8.270 nan 0.000 0.445 19 S N 1.317 117.031 115.700 0.024 0.000 2.509 19 S HA 0.248 4.717 4.470 -0.002 0.000 0.297 19 S C -0.136 174.500 174.600 0.059 0.000 1.118 19 S CA -0.789 57.428 58.200 0.029 0.000 1.074 19 S CB 1.158 64.368 63.200 0.016 0.000 1.038 19 S HN 0.145 nan 8.310 nan 0.000 0.498 20 K N 2.155 122.580 120.400 0.041 0.000 2.180 20 K HA 0.419 4.737 4.320 -0.002 0.000 0.251 20 K C 0.535 177.143 176.600 0.013 0.000 1.014 20 K CA 0.506 56.823 56.287 0.050 0.000 0.913 20 K CB -0.062 32.452 32.500 0.024 0.000 1.008 20 K HN 1.052 nan 8.250 nan 0.000 0.490 21 G N 0.105 108.917 108.800 0.020 0.000 2.303 21 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.260 21 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.260 21 G C -0.389 174.501 174.900 -0.016 0.000 1.106 21 G CA 0.286 45.382 45.100 -0.006 0.000 0.900 21 G HN 0.740 nan 8.290 nan 0.000 0.495 22 S N -0.852 114.847 115.700 -0.003 0.000 2.502 22 S HA 0.723 5.191 4.470 -0.002 0.000 0.304 22 S C 1.403 176.021 174.600 0.029 0.000 1.097 22 S CA 0.697 58.845 58.200 -0.087 0.000 1.045 22 S CB 1.335 64.314 63.200 -0.369 0.000 1.019 22 S HN 1.135 nan 8.310 nan 0.000 0.481 23 T N 0.670 115.243 114.554 0.031 0.000 3.065 23 T HA 0.190 4.539 4.350 -0.002 0.000 0.252 23 T C 0.490 175.265 174.700 0.126 0.000 1.099 23 T CA 0.129 62.282 62.100 0.088 0.000 1.063 23 T CB -0.187 68.721 68.868 0.067 0.000 0.948 23 T HN 0.506 nan 8.240 nan 0.000 0.506 24 T N 2.605 117.242 114.554 0.138 0.000 2.771 24 T HA 0.372 4.721 4.350 -0.002 0.000 0.281 24 T C -1.466 173.459 174.700 0.376 0.000 0.982 24 T CA -0.576 61.656 62.100 0.220 0.000 0.978 24 T CB 0.851 69.835 68.868 0.193 0.000 0.930 24 T HN 0.268 nan 8.240 nan 0.000 0.447 25 Y N 3.091 123.512 120.300 0.202 0.000 2.504 25 Y HA 0.417 4.966 4.550 -0.002 0.000 0.351 25 Y C 0.070 176.147 175.900 0.296 0.000 0.988 25 Y CA -1.485 56.738 58.100 0.205 0.000 1.239 25 Y CB 0.142 38.642 38.460 0.066 0.000 1.128 25 Y HN 0.603 nan 8.280 nan 0.000 0.525 26 E N 6.177 126.470 120.200 0.156 0.000 2.175 26 E HA 0.405 4.753 4.350 -0.002 0.000 0.278 26 E C -1.583 174.938 176.600 -0.132 0.000 0.969 26 E CA -0.456 55.960 56.400 0.027 0.000 0.796 26 E CB 1.046 30.829 29.700 0.137 0.000 1.104 26 E HN 0.591 nan 8.360 nan 0.000 0.395 27 Y N 0.039 119.969 120.300 -0.617 0.000 2.624 27 Y HA 0.323 4.871 4.550 -0.003 0.000 0.334 27 Y C -1.121 174.139 175.900 -1.067 0.000 1.155 27 Y CA -1.581 55.942 58.100 -0.961 0.000 1.046 27 Y CB 0.693 38.539 38.460 -1.023 0.000 1.316 27 Y HN 0.279 nan 8.280 nan 0.000 0.457 28 D N 1.556 121.339 120.400 -1.028 0.000 2.390 28 D HA 0.056 4.695 4.640 -0.002 0.000 0.249 28 D C 1.174 177.343 176.300 -0.218 0.000 1.144 28 D CA 0.889 54.510 54.000 -0.632 0.000 0.880 28 D CB 1.895 42.524 40.800 -0.284 0.000 1.182 28 D HN 0.909 nan 8.370 nan 0.000 0.451 29 T N 0.275 114.670 114.554 -0.265 0.000 2.897 29 T HA -0.232 4.117 4.350 -0.002 0.000 0.271 29 T C 1.882 176.591 174.700 0.016 0.000 1.084 29 T CA 1.605 63.640 62.100 -0.109 0.000 1.123 29 T CB -0.333 68.469 68.868 -0.110 0.000 0.865 29 T HN 0.391 nan 8.240 nan 0.000 0.496 30 S N 1.704 117.395 115.700 -0.015 0.000 2.402 30 S HA 0.039 4.508 4.470 -0.002 0.000 0.233 30 S C 2.070 176.694 174.600 0.039 0.000 1.030 30 S CA 0.721 58.911 58.200 -0.016 0.000 1.003 30 S CB -1.760 61.392 63.200 -0.080 0.000 0.813 30 S HN 1.338 nan 8.310 nan 0.000 0.477 31 G N 1.784 110.674 108.800 0.149 0.000 2.447 31 G HA2 0.076 4.035 3.960 -0.002 0.000 0.293 31 G HA3 0.076 4.035 3.960 -0.002 0.000 0.293 31 G C 1.008 176.001 174.900 0.155 0.000 0.894 31 G CA 0.456 45.721 45.100 0.275 0.000 1.066 31 G HN 1.852 nan 8.290 nan 0.000 0.503 32 G N -1.654 107.180 108.800 0.055 0.000 2.160 32 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.251 32 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.251 32 G C 0.637 175.555 174.900 0.031 0.000 1.008 32 G CA 0.702 45.825 45.100 0.039 0.000 0.724 32 G HN 2.025 nan 8.290 nan 0.000 0.514 33 S N -0.592 115.119 115.700 0.018 0.000 2.572 33 S HA 0.517 4.986 4.470 -0.002 0.000 0.279 33 S C 1.677 176.284 174.600 0.011 0.000 1.341 33 S CA 0.649 58.858 58.200 0.015 0.000 1.043 33 S CB 1.705 64.911 63.200 0.010 0.000 0.887 33 S HN 2.140 nan 8.310 nan 0.000 0.516 34 G N 1.039 109.849 108.800 0.016 0.000 2.157 34 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.248 34 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.248 34 G C 0.128 175.041 174.900 0.022 0.000 0.979 34 G CA 0.255 45.364 45.100 0.015 0.000 0.650 34 G HN 0.897 nan 8.290 nan 0.000 0.529 35 T N -0.176 114.399 114.554 0.035 0.000 2.918 35 T HA 0.609 4.957 4.350 -0.002 0.000 0.286 35 T C -0.217 174.527 174.700 0.073 0.000 1.026 35 T CA 0.088 62.220 62.100 0.054 0.000 1.031 35 T CB 1.910 70.819 68.868 0.069 0.000 1.046 35 T HN 0.441 nan 8.240 nan 0.000 0.479 36 c N 2.326 120.989 118.600 0.106 0.000 2.563 36 c HA 0.901 5.469 4.570 -0.002 0.000 0.314 36 c C -0.062 174.119 174.090 0.151 0.000 1.199 36 c CA -0.866 55.553 56.329 0.150 0.000 1.564 36 c CB 0.749 43.398 42.510 0.233 0.000 2.173 36 c HN 0.974 nan 8.230 nan 0.000 0.485 37 A N 2.238 125.094 122.820 0.060 0.000 2.332 37 A HA 0.730 5.048 4.320 -0.002 0.000 0.300 37 A C -1.510 176.069 177.584 -0.009 0.000 1.153 37 A CA -0.301 51.783 52.037 0.079 0.000 0.764 37 A CB 0.388 19.415 19.000 0.045 0.000 1.174 37 A HN 0.791 nan 8.150 nan 0.000 0.467 38 Y N 1.668 122.049 120.300 0.135 0.000 2.350 38 Y HA 0.401 4.948 4.550 -0.004 0.000 0.340 38 Y C 0.279 176.223 175.900 0.074 0.000 1.006 38 Y CA -0.330 57.848 58.100 0.130 0.000 1.166 38 Y CB 1.679 40.208 38.460 0.114 0.000 1.168 38 Y HN 0.354 nan 8.280 nan 0.000 0.502 39 V N 6.381 126.391 119.914 0.159 0.000 2.259 39 V HA 0.188 4.307 4.120 -0.002 0.000 0.267 39 V C -0.267 175.902 176.094 0.124 0.000 1.051 39 V CA -0.680 61.678 62.300 0.096 0.000 0.830 39 V CB -0.353 31.478 31.823 0.013 0.000 1.080 39 V HN 0.492 nan 8.190 nan 0.000 0.467 40 I N 4.861 125.511 120.570 0.133 0.000 2.389 40 I HA 0.360 4.529 4.170 -0.002 0.000 0.295 40 I C 0.532 176.708 176.117 0.098 0.000 1.117 40 I CA 0.992 62.364 61.300 0.120 0.000 1.317 40 I CB -0.271 37.783 38.000 0.089 0.000 1.431 40 I HN 0.619 nan 8.210 nan 0.000 0.521 41 D N 2.285 122.743 120.400 0.097 0.000 4.512 41 D HA 0.093 4.731 4.640 -0.002 0.000 0.329 41 D C 0.901 177.245 176.300 0.073 0.000 1.683 41 D CA 0.345 54.406 54.000 0.102 0.000 0.980 41 D CB 0.919 41.806 40.800 0.146 0.000 1.476 41 D HN 0.313 nan 8.370 nan 0.000 0.668 42 T N -0.845 113.750 114.554 0.069 0.000 3.148 42 T HA 0.497 4.846 4.350 -0.002 0.000 0.253 42 T C 1.020 175.726 174.700 0.011 0.000 1.134 42 T CA 1.020 63.137 62.100 0.029 0.000 1.051 42 T CB 0.093 68.970 68.868 0.015 0.000 0.959 42 T HN 0.822 nan 8.240 nan 0.000 0.525 43 G N -0.093 108.719 108.800 0.020 0.000 2.462 43 G HA2 0.220 4.179 3.960 -0.002 0.000 0.685 43 G HA3 0.220 4.179 3.960 -0.002 0.000 0.685 43 G C -1.463 173.419 174.900 -0.030 0.000 1.295 43 G CA -0.591 44.508 45.100 -0.001 0.000 0.941 43 G HN 0.650 nan 8.290 nan 0.000 0.554 44 V N 0.136 120.017 119.914 -0.056 0.000 2.623 44 V HA 0.528 4.647 4.120 -0.002 0.000 0.304 44 V C 0.367 176.423 176.094 -0.065 0.000 1.054 44 V CA -0.359 61.882 62.300 -0.099 0.000 0.882 44 V CB 1.761 33.444 31.823 -0.232 0.000 1.002 44 V HN 0.901 nan 8.190 nan 0.000 0.424 45 E N 3.411 123.628 120.200 0.027 0.000 1.842 45 E HA 0.278 4.626 4.350 -0.002 0.000 0.278 45 E C 1.352 178.073 176.600 0.202 0.000 1.171 45 E CA 0.337 56.799 56.400 0.103 0.000 1.127 45 E CB 0.502 30.290 29.700 0.147 0.000 1.100 45 E HN 0.875 nan 8.360 nan 0.000 0.456 46 A N 2.582 125.425 122.820 0.038 0.000 1.986 46 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 46 A C 2.201 179.906 177.584 0.201 0.000 1.171 46 A CA 1.858 53.910 52.037 0.024 0.000 0.640 46 A CB -0.535 18.419 19.000 -0.076 0.000 0.811 46 A HN 0.664 nan 8.150 nan 0.000 0.451 47 S N -0.779 115.014 115.700 0.156 0.000 2.419 47 S HA -0.189 4.280 4.470 -0.002 0.000 0.233 47 S C 0.847 175.559 174.600 0.186 0.000 1.016 47 S CA 0.692 58.971 58.200 0.132 0.000 0.974 47 S CB -0.893 62.347 63.200 0.067 0.000 0.786 47 S HN 0.727 nan 8.310 nan 0.000 0.492 48 H N 3.590 122.753 119.070 0.155 0.000 3.167 48 H HA 0.069 4.624 4.556 -0.002 0.000 0.306 48 H C -1.580 173.747 175.328 -0.001 0.000 0.965 48 H CA -0.946 55.136 56.048 0.057 0.000 1.408 48 H CB 0.628 30.390 29.762 -0.000 0.000 1.406 48 H HN 0.109 nan 8.280 nan 0.000 0.576 49 P HA -0.247 nan 4.420 nan 0.000 0.216 49 P C 1.212 178.553 177.300 0.069 0.000 1.154 49 P CA 1.273 64.450 63.100 0.129 0.000 0.865 49 P CB 0.250 32.002 31.700 0.087 0.000 0.789 50 E N -1.622 118.589 120.200 0.019 0.000 2.219 50 E HA -0.169 4.180 4.350 -0.002 0.000 0.198 50 E C 1.418 177.809 176.600 -0.349 0.000 0.998 50 E CA 1.074 57.300 56.400 -0.291 0.000 0.818 50 E CB -0.540 28.769 29.700 -0.652 0.000 0.741 50 E HN 0.378 nan 8.360 nan 0.000 0.477 51 F N 0.410 120.343 119.950 -0.029 0.000 2.797 51 F HA 0.098 4.623 4.527 -0.002 0.000 0.302 51 F C 0.818 176.594 175.800 -0.040 0.000 1.130 51 F CA 0.031 57.997 58.000 -0.056 0.000 1.387 51 F CB -0.163 38.798 39.000 -0.065 0.000 1.107 51 F HN -0.097 nan 8.300 nan 0.000 0.577 52 E N -0.030 120.232 120.200 0.103 0.000 2.365 52 E HA -0.275 4.074 4.350 -0.002 0.000 0.237 52 E C 1.517 178.156 176.600 0.064 0.000 1.238 52 E CA 0.411 56.849 56.400 0.064 0.000 0.718 52 E CB -1.539 28.181 29.700 0.033 0.000 1.218 52 E HN 0.618 nan 8.360 nan 0.000 0.387 53 G N -0.407 108.447 108.800 0.090 0.000 2.155 53 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.257 53 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.257 53 G C 0.681 175.581 174.900 0.001 0.000 0.983 53 G CA 0.625 45.753 45.100 0.047 0.000 0.676 53 G HN 0.412 nan 8.290 nan 0.000 0.528 54 R N -0.015 120.486 120.500 0.001 0.000 2.317 54 R HA 0.522 4.861 4.340 -0.002 0.000 0.208 54 R C 1.314 177.471 176.300 -0.238 0.000 0.914 54 R CA 0.731 56.779 56.100 -0.088 0.000 1.060 54 R CB 0.379 30.649 30.300 -0.050 0.000 1.015 54 R HN 0.555 nan 8.270 nan 0.000 0.498 55 A N 0.374 123.049 122.820 -0.241 0.000 2.330 55 A HA 0.710 5.028 4.320 -0.002 0.000 0.329 55 A C -0.605 176.784 177.584 -0.326 0.000 1.135 55 A CA -0.451 51.314 52.037 -0.453 0.000 0.817 55 A CB 1.555 20.067 19.000 -0.814 0.000 1.269 55 A HN 0.050 nan 8.150 nan 0.000 0.469 56 S N 0.297 115.791 115.700 -0.343 0.000 2.566 56 S HA 0.362 4.830 4.470 -0.002 0.000 0.273 56 S C -1.131 173.416 174.600 -0.088 0.000 1.157 56 S CA -0.449 57.660 58.200 -0.152 0.000 0.938 56 S CB 1.625 64.791 63.200 -0.057 0.000 1.087 56 S HN 0.731 nan 8.310 nan 0.000 0.474 57 Q N 3.178 122.949 119.800 -0.049 0.000 2.490 57 Q HA 0.378 4.717 4.340 -0.002 0.000 0.226 57 Q C 0.504 176.519 176.000 0.026 0.000 1.132 57 Q CA -0.419 55.373 55.803 -0.019 0.000 0.928 57 Q CB -0.299 28.419 28.738 -0.033 0.000 1.299 57 Q HN 0.839 nan 8.270 nan 0.000 0.528 58 I N -0.381 120.242 120.570 0.089 0.000 3.427 58 I HA 0.368 4.537 4.170 -0.002 0.000 0.288 58 I C 0.251 176.391 176.117 0.039 0.000 1.249 58 I CA 0.014 61.385 61.300 0.118 0.000 1.421 58 I CB 0.332 38.483 38.000 0.252 0.000 1.086 58 I HN 0.264 nan 8.210 nan 0.000 0.448 59 K N 0.600 120.987 120.400 -0.022 0.000 2.568 59 K HA 0.559 4.878 4.320 -0.002 0.000 0.273 59 K C -1.340 175.131 176.600 -0.216 0.000 0.951 59 K CA -0.427 55.709 56.287 -0.251 0.000 0.854 59 K CB 2.179 34.315 32.500 -0.608 0.000 1.424 59 K HN 0.077 nan 8.250 nan 0.000 0.427 60 S N 2.693 118.165 115.700 -0.380 0.000 2.540 60 S HA 0.640 5.108 4.470 -0.002 0.000 0.275 60 S C -1.121 173.192 174.600 -0.477 0.000 1.123 60 S CA -0.599 57.456 58.200 -0.241 0.000 0.907 60 S CB 0.535 63.652 63.200 -0.139 0.000 1.081 60 S HN 0.493 nan 8.310 nan 0.000 0.476 61 F N 2.453 122.342 119.950 -0.101 0.000 2.683 61 F HA 0.511 5.037 4.527 -0.003 0.000 0.306 61 F C 0.035 175.803 175.800 -0.054 0.000 1.102 61 F CA -0.335 57.616 58.000 -0.081 0.000 1.244 61 F CB 0.706 39.667 39.000 -0.065 0.000 1.029 61 F HN 0.390 nan 8.300 nan 0.000 0.545 62 I N 1.063 121.666 120.570 0.055 0.000 2.307 62 I HA 0.108 4.276 4.170 -0.002 0.000 0.287 62 I C 1.715 177.819 176.117 -0.021 0.000 1.054 62 I CA -0.354 60.959 61.300 0.022 0.000 1.218 62 I CB 0.468 38.477 38.000 0.016 0.000 1.398 62 I HN 0.133 nan 8.210 nan 0.000 0.475 63 S N 5.056 120.744 115.700 -0.019 0.000 2.390 63 S HA -0.223 4.246 4.470 -0.002 0.000 0.234 63 S C 1.636 176.213 174.600 -0.038 0.000 1.063 63 S CA 1.882 60.061 58.200 -0.035 0.000 1.108 63 S CB -0.579 62.608 63.200 -0.021 0.000 0.975 63 S HN 0.700 nan 8.310 nan 0.000 0.442 64 G N 0.769 109.552 108.800 -0.029 0.000 3.088 64 G HA2 0.439 4.397 3.960 -0.002 0.000 0.217 64 G HA3 0.439 4.397 3.960 -0.002 0.000 0.217 64 G C 0.051 174.933 174.900 -0.030 0.000 1.159 64 G CA -0.414 44.669 45.100 -0.028 0.000 0.760 64 G HN 0.686 nan 8.290 nan 0.000 0.550 65 Q N -0.298 119.482 119.800 -0.033 0.000 2.289 65 Q HA 0.355 4.693 4.340 -0.002 0.000 0.270 65 Q C -1.061 174.914 176.000 -0.042 0.000 1.038 65 Q CA -0.582 55.201 55.803 -0.033 0.000 0.812 65 Q CB 1.823 30.545 28.738 -0.025 0.000 1.300 65 Q HN 0.149 nan 8.270 nan 0.000 0.427 66 N N 1.244 119.918 118.700 -0.044 0.000 2.588 66 N HA 0.174 4.913 4.740 -0.002 0.000 0.298 66 N C -1.339 174.147 175.510 -0.040 0.000 1.718 66 N CA 0.187 53.206 53.050 -0.051 0.000 0.888 66 N CB 0.903 39.348 38.487 -0.070 0.000 1.389 66 N HN 0.456 nan 8.380 nan 0.000 0.491 67 T N -0.318 114.215 114.554 -0.034 0.000 2.900 67 T HA 0.084 4.432 4.350 -0.002 0.000 0.303 67 T C -1.597 173.081 174.700 -0.038 0.000 1.142 67 T CA -0.431 61.649 62.100 -0.033 0.000 1.007 67 T CB 2.049 70.899 68.868 -0.031 0.000 1.156 67 T HN 0.089 nan 8.240 nan 0.000 0.490 68 D N 1.182 121.553 120.400 -0.047 0.000 2.402 68 D HA 0.371 5.010 4.640 -0.002 0.000 0.235 68 D C 1.035 177.279 176.300 -0.092 0.000 1.226 68 D CA -0.168 53.791 54.000 -0.068 0.000 0.918 68 D CB 0.201 40.951 40.800 -0.083 0.000 1.043 68 D HN 0.668 nan 8.370 nan 0.000 0.506 69 G N 3.521 112.276 108.800 -0.075 0.000 3.337 69 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.246 69 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.246 69 G C 1.090 175.943 174.900 -0.079 0.000 1.131 69 G CA -0.314 44.743 45.100 -0.071 0.000 0.773 69 G HN 0.473 nan 8.290 nan 0.000 0.544 70 N N 0.490 119.126 118.700 -0.107 0.000 2.513 70 N HA 0.150 4.888 4.740 -0.002 0.000 0.196 70 N C 1.739 177.106 175.510 -0.238 0.000 1.041 70 N CA 1.734 54.731 53.050 -0.088 0.000 0.916 70 N CB 0.424 38.886 38.487 -0.042 0.000 1.172 70 N HN 0.323 nan 8.380 nan 0.000 0.444 71 G N 0.090 108.637 108.800 -0.421 0.000 2.316 71 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.203 71 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.203 71 G C 0.924 175.448 174.900 -0.627 0.000 0.999 71 G CA 0.405 44.864 45.100 -1.069 0.000 0.649 71 G HN 0.533 nan 8.290 nan 0.000 0.489 72 H N 1.030 119.958 119.070 -0.236 0.000 2.290 72 H HA -0.109 4.446 4.556 -0.002 0.000 0.298 72 H C 2.789 178.131 175.328 0.024 0.000 1.087 72 H CA 2.695 58.736 56.048 -0.010 0.000 1.291 72 H CB -0.448 29.318 29.762 0.006 0.000 1.369 72 H HN 0.429 nan 8.280 nan 0.000 0.492 73 G N -0.829 108.007 108.800 0.060 0.000 2.422 73 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.218 73 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.218 73 G C 1.771 176.670 174.900 -0.001 0.000 1.146 73 G CA 1.206 46.322 45.100 0.026 0.000 0.769 73 G HN 0.388 nan 8.290 nan 0.000 0.547 74 T N -0.381 114.162 114.554 -0.019 0.000 2.821 74 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 74 T C 2.000 176.781 174.700 0.135 0.000 1.046 74 T CA 1.139 63.279 62.100 0.067 0.000 1.139 74 T CB -0.349 68.519 68.868 0.001 0.000 0.871 74 T HN 0.403 nan 8.240 nan 0.000 0.454 75 H N 0.230 119.311 119.070 0.019 0.000 2.321 75 H HA -0.083 4.472 4.556 -0.002 0.000 0.300 75 H C 2.353 177.679 175.328 -0.004 0.000 1.087 75 H CA 1.627 57.719 56.048 0.074 0.000 1.319 75 H CB -0.388 29.480 29.762 0.178 0.000 1.379 75 H HN 0.345 nan 8.280 nan 0.000 0.501 76 C N 0.911 120.251 119.300 0.068 0.000 2.432 76 C HA -0.057 4.402 4.460 -0.002 0.000 0.277 76 C C 3.226 178.206 174.990 -0.017 0.000 1.249 76 C CA 1.004 60.021 59.018 -0.001 0.000 1.725 76 C CB -1.242 26.482 27.740 -0.026 0.000 2.028 76 C HN 0.698 nan 8.230 nan 0.000 0.477 77 A N 0.642 123.468 122.820 0.010 0.000 2.024 77 A HA 0.036 4.354 4.320 -0.002 0.000 0.220 77 A C 2.337 180.018 177.584 0.161 0.000 1.164 77 A CA 2.040 54.079 52.037 0.004 0.000 0.643 77 A CB -1.029 17.888 19.000 -0.137 0.000 0.806 77 A HN 0.597 nan 8.150 nan 0.000 0.451 78 G N -1.695 107.205 108.800 0.167 0.000 2.421 78 G HA2 -0.031 3.927 3.960 -0.002 0.000 0.217 78 G HA3 -0.031 3.927 3.960 -0.002 0.000 0.217 78 G C 1.454 176.317 174.900 -0.063 0.000 1.143 78 G CA 1.433 46.577 45.100 0.075 0.000 0.784 78 G HN 0.429 nan 8.290 nan 0.000 0.541 79 T N 0.974 115.434 114.554 -0.157 0.000 2.985 79 T HA 0.061 4.410 4.350 -0.002 0.000 0.266 79 T C 2.288 176.840 174.700 -0.247 0.000 1.076 79 T CA 0.312 62.246 62.100 -0.277 0.000 1.135 79 T CB 0.043 68.696 68.868 -0.358 0.000 0.890 79 T HN 0.145 nan 8.240 nan 0.000 0.480 80 I N 0.823 121.321 120.570 -0.121 0.000 2.193 80 I HA 0.089 4.258 4.170 -0.002 0.000 0.240 80 I C 2.162 178.247 176.117 -0.054 0.000 1.084 80 I CA 1.361 62.617 61.300 -0.073 0.000 1.365 80 I CB -0.016 37.971 38.000 -0.022 0.000 1.064 80 I HN 0.347 nan 8.210 nan 0.000 0.410 81 G N -0.729 108.066 108.800 -0.008 0.000 4.765 81 G HA2 0.173 4.131 3.960 -0.002 0.000 0.276 81 G HA3 0.173 4.131 3.960 -0.002 0.000 0.276 81 G C 0.146 175.072 174.900 0.044 0.000 0.986 81 G CA 0.313 45.417 45.100 0.007 0.000 0.755 81 G HN 0.306 nan 8.290 nan 0.000 0.391 82 S N -0.217 115.502 115.700 0.032 0.000 2.587 82 S HA 0.186 4.655 4.470 -0.002 0.000 0.260 82 S C 1.478 176.000 174.600 -0.130 0.000 1.353 82 S CA 0.218 58.373 58.200 -0.074 0.000 0.995 82 S CB 1.885 64.964 63.200 -0.202 0.000 0.912 82 S HN 0.260 nan 8.310 nan 0.000 0.568 83 K N 0.215 120.516 120.400 -0.165 0.000 2.097 83 K HA -0.108 4.210 4.320 -0.002 0.000 0.206 83 K C 1.337 177.782 176.600 -0.258 0.000 1.049 83 K CA 1.756 57.947 56.287 -0.159 0.000 0.933 83 K CB -0.582 31.845 32.500 -0.123 0.000 0.717 83 K HN 0.777 nan 8.250 nan 0.000 0.442 84 T N -0.855 113.410 114.554 -0.483 0.000 3.018 84 T HA 0.064 4.413 4.350 -0.002 0.000 0.246 84 T C 0.689 174.855 174.700 -0.890 0.000 1.026 84 T CA 0.293 61.937 62.100 -0.761 0.000 1.081 84 T CB 0.019 68.187 68.868 -1.166 0.000 0.970 84 T HN 0.220 nan 8.240 nan 0.000 0.475 85 Y N 1.280 121.470 120.300 -0.182 0.000 2.467 85 Y HA 0.544 5.092 4.550 -0.002 0.000 0.250 85 Y C 1.490 177.214 175.900 -0.293 0.000 1.155 85 Y CA -1.343 56.619 58.100 -0.230 0.000 1.249 85 Y CB -0.050 38.259 38.460 -0.251 0.000 1.146 85 Y HN 0.132 nan 8.280 nan 0.000 0.524 86 G N -0.307 108.370 108.800 -0.205 0.000 2.477 86 G HA2 0.403 4.362 3.960 -0.002 0.000 0.304 86 G HA3 0.403 4.362 3.960 -0.002 0.000 0.304 86 G C 0.552 175.270 174.900 -0.303 0.000 1.175 86 G CA -0.317 44.650 45.100 -0.221 0.000 0.907 86 G HN -0.003 nan 8.290 nan 0.000 0.509 87 V N 1.066 120.813 119.914 -0.279 0.000 2.341 87 V HA 0.172 4.291 4.120 -0.002 0.000 0.240 87 V C 2.017 178.066 176.094 -0.075 0.000 1.035 87 V CA 1.698 63.846 62.300 -0.254 0.000 1.033 87 V CB -0.387 31.322 31.823 -0.190 0.000 0.678 87 V HN 0.790 nan 8.190 nan 0.000 0.464 88 A N 0.158 122.970 122.820 -0.014 0.000 2.910 88 A HA 0.305 4.623 4.320 -0.002 0.000 0.316 88 A C 0.930 178.531 177.584 0.027 0.000 1.493 88 A CA -0.292 51.792 52.037 0.078 0.000 1.150 88 A CB -0.332 18.742 19.000 0.124 0.000 1.159 88 A HN 0.473 nan 8.150 nan 0.000 0.526 89 K N 0.467 120.864 120.400 -0.005 0.000 2.574 89 K HA -0.047 4.272 4.320 -0.002 0.000 0.193 89 K C 0.804 177.420 176.600 0.026 0.000 1.035 89 K CA 0.970 57.251 56.287 -0.011 0.000 0.982 89 K CB 0.081 32.556 32.500 -0.041 0.000 0.795 89 K HN 0.560 nan 8.250 nan 0.000 0.491 90 K N -0.457 119.970 120.400 0.044 0.000 2.477 90 K HA 0.064 4.383 4.320 -0.002 0.000 0.208 90 K C 0.216 176.828 176.600 0.021 0.000 1.117 90 K CA -0.084 56.224 56.287 0.035 0.000 1.039 90 K CB 1.261 33.789 32.500 0.046 0.000 0.937 90 K HN -0.065 nan 8.250 nan 0.000 0.570 91 T N 1.038 115.605 114.554 0.021 0.000 2.802 91 T HA 0.114 4.463 4.350 -0.002 0.000 0.305 91 T C -0.317 174.352 174.700 -0.051 0.000 1.053 91 T CA 0.095 62.197 62.100 0.005 0.000 1.058 91 T CB 0.490 69.371 68.868 0.020 0.000 0.988 91 T HN -0.076 nan 8.240 nan 0.000 0.539 92 K N 3.139 123.486 120.400 -0.088 0.000 2.235 92 K HA 0.435 4.754 4.320 -0.002 0.000 0.266 92 K C -0.584 175.749 176.600 -0.445 0.000 0.980 92 K CA -0.441 55.701 56.287 -0.242 0.000 0.849 92 K CB 1.291 33.684 32.500 -0.178 0.000 1.098 92 K HN 0.527 nan 8.250 nan 0.000 0.445 93 I N 3.364 123.574 120.570 -0.601 0.000 2.392 93 I HA 0.251 4.419 4.170 -0.002 0.000 0.295 93 I C -0.816 174.741 176.117 -0.933 0.000 0.985 93 I CA -0.789 60.136 61.300 -0.624 0.000 1.221 93 I CB 0.717 38.422 38.000 -0.492 0.000 1.366 93 I HN 0.451 nan 8.210 nan 0.000 0.467 94 Y N 3.572 123.642 120.300 -0.383 0.000 2.332 94 Y HA 0.487 5.035 4.550 -0.004 0.000 0.326 94 Y C 0.606 176.411 175.900 -0.160 0.000 0.978 94 Y CA -0.881 57.002 58.100 -0.362 0.000 1.205 94 Y CB 1.977 39.977 38.460 -0.766 0.000 1.131 94 Y HN 0.585 nan 8.280 nan 0.000 0.462 95 G N 2.195 111.012 108.800 0.029 0.000 2.339 95 G HA2 0.497 4.456 3.960 -0.002 0.000 0.287 95 G HA3 0.497 4.456 3.960 -0.002 0.000 0.287 95 G C -1.156 173.837 174.900 0.156 0.000 1.163 95 G CA -0.418 44.718 45.100 0.059 0.000 0.872 95 G HN 0.419 nan 8.290 nan 0.000 0.464 96 V N 3.251 123.282 119.914 0.196 0.000 2.376 96 V HA 0.281 4.399 4.120 -0.002 0.000 0.287 96 V C 0.284 176.479 176.094 0.168 0.000 1.015 96 V CA -0.969 61.470 62.300 0.232 0.000 0.834 96 V CB 1.483 33.514 31.823 0.346 0.000 1.001 96 V HN 0.796 nan 8.190 nan 0.000 0.428 97 K N 4.127 124.607 120.400 0.132 0.000 2.262 97 K HA 0.296 4.615 4.320 -0.002 0.000 0.288 97 K C 0.608 177.307 176.600 0.164 0.000 1.090 97 K CA -0.131 56.218 56.287 0.104 0.000 0.918 97 K CB 0.819 33.345 32.500 0.043 0.000 1.139 97 K HN 0.654 nan 8.250 nan 0.000 0.462 98 V N 2.287 122.273 119.914 0.119 0.000 3.528 98 V HA 0.303 4.422 4.120 -0.002 0.000 0.294 98 V C 0.023 176.144 176.094 0.046 0.000 1.404 98 V CA -0.351 62.003 62.300 0.090 0.000 1.065 98 V CB -0.159 31.669 31.823 0.007 0.000 0.904 98 V HN 0.477 nan 8.190 nan 0.000 0.435 99 L N 2.737 123.981 121.223 0.034 0.000 2.341 99 L HA 0.587 4.925 4.340 -0.002 0.000 0.278 99 L C -0.284 176.586 176.870 -0.001 0.000 1.005 99 L CA -0.758 54.082 54.840 0.001 0.000 0.818 99 L CB 1.885 43.934 42.059 -0.017 0.000 1.259 99 L HN 0.323 nan 8.230 nan 0.000 0.418 100 D N 1.283 121.676 120.400 -0.012 0.000 2.384 100 D HA -0.006 4.633 4.640 -0.002 0.000 0.244 100 D C 0.583 176.870 176.300 -0.022 0.000 1.251 100 D CA -0.407 53.585 54.000 -0.014 0.000 0.961 100 D CB 0.530 41.321 40.800 -0.016 0.000 1.116 100 D HN 0.284 nan 8.370 nan 0.000 0.484 101 N N -0.781 117.906 118.700 -0.022 0.000 2.453 101 N HA -0.135 4.604 4.740 -0.002 0.000 0.183 101 N C 1.425 176.923 175.510 -0.021 0.000 1.041 101 N CA 1.069 54.104 53.050 -0.024 0.000 0.900 101 N CB -0.322 38.152 38.487 -0.023 0.000 0.961 101 N HN 0.595 nan 8.380 nan 0.000 0.443 102 S N -0.787 114.899 115.700 -0.023 0.000 2.527 102 S HA 0.183 4.652 4.470 -0.002 0.000 0.222 102 S C 1.254 175.834 174.600 -0.035 0.000 0.985 102 S CA 0.501 58.688 58.200 -0.023 0.000 0.921 102 S CB 0.072 63.258 63.200 -0.023 0.000 0.772 102 S HN 0.360 nan 8.310 nan 0.000 0.529 103 G N 0.739 109.512 108.800 -0.046 0.000 2.207 103 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.216 103 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.216 103 G C -0.150 174.701 174.900 -0.081 0.000 1.053 103 G CA 0.010 45.066 45.100 -0.075 0.000 0.764 103 G HN 1.625 nan 8.290 nan 0.000 0.495 104 S N -1.361 114.299 115.700 -0.066 0.000 2.541 104 S HA 0.953 5.422 4.470 -0.002 0.000 0.271 104 S C -0.264 174.297 174.600 -0.066 0.000 1.133 104 S CA 0.220 58.374 58.200 -0.076 0.000 0.876 104 S CB 2.557 65.713 63.200 -0.074 0.000 1.105 104 S HN 1.980 nan 8.310 nan 0.000 0.470 105 G N 0.988 109.736 108.800 -0.086 0.000 2.746 105 G HA2 0.578 4.537 3.960 -0.002 0.000 0.297 105 G HA3 0.578 4.537 3.960 -0.002 0.000 0.297 105 G C -0.464 174.370 174.900 -0.111 0.000 1.426 105 G CA -0.233 44.828 45.100 -0.066 0.000 0.989 105 G HN 1.458 nan 8.290 nan 0.000 0.520 106 S N 0.696 116.352 115.700 -0.073 0.000 2.579 106 S HA 0.151 4.620 4.470 -0.002 0.000 0.275 106 S C 0.820 175.413 174.600 -0.012 0.000 1.345 106 S CA -0.166 57.987 58.200 -0.078 0.000 1.031 106 S CB 0.655 63.844 63.200 -0.017 0.000 0.892 106 S HN 0.455 nan 8.310 nan 0.000 0.529 107 Y N 1.711 121.995 120.300 -0.026 0.000 2.314 107 Y HA -0.052 4.497 4.550 -0.002 0.000 0.293 107 Y C 3.082 178.951 175.900 -0.051 0.000 1.129 107 Y CA 0.891 58.970 58.100 -0.036 0.000 1.201 107 Y CB -1.243 37.202 38.460 -0.026 0.000 0.999 107 Y HN 0.944 nan 8.280 nan 0.000 0.541 108 S N -0.645 115.128 115.700 0.122 0.000 2.348 108 S HA -0.140 4.329 4.470 -0.002 0.000 0.221 108 S C 2.470 177.054 174.600 -0.027 0.000 1.033 108 S CA 1.408 59.631 58.200 0.039 0.000 1.010 108 S CB -1.224 61.998 63.200 0.038 0.000 0.891 108 S HN 0.397 nan 8.310 nan 0.000 0.442 109 G N 1.278 110.064 108.800 -0.023 0.000 2.448 109 G HA2 -0.035 3.923 3.960 -0.002 0.000 0.219 109 G HA3 -0.035 3.923 3.960 -0.002 0.000 0.219 109 G C 1.449 176.192 174.900 -0.262 0.000 1.127 109 G CA 0.919 45.951 45.100 -0.112 0.000 0.766 109 G HN 0.593 nan 8.290 nan 0.000 0.552 110 I N 0.593 121.101 120.570 -0.103 0.000 2.353 110 I HA -0.062 4.107 4.170 -0.002 0.000 0.248 110 I C 2.381 178.418 176.117 -0.135 0.000 1.119 110 I CA 0.372 61.621 61.300 -0.085 0.000 1.417 110 I CB -0.040 38.000 38.000 0.067 0.000 1.078 110 I HN 0.070 nan 8.210 nan 0.000 0.421 111 I N 0.209 120.714 120.570 -0.108 0.000 2.353 111 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 111 I C 2.596 178.612 176.117 -0.169 0.000 1.119 111 I CA 1.336 62.569 61.300 -0.112 0.000 1.417 111 I CB -1.120 36.835 38.000 -0.074 0.000 1.078 111 I HN 0.134 nan 8.210 nan 0.000 0.421 112 S N 1.086 116.630 115.700 -0.260 0.000 2.382 112 S HA -0.087 4.382 4.470 -0.002 0.000 0.228 112 S C 2.124 176.397 174.600 -0.546 0.000 1.027 112 S CA 1.292 59.295 58.200 -0.328 0.000 0.991 112 S CB -0.589 62.401 63.200 -0.350 0.000 0.823 112 S HN 0.605 nan 8.310 nan 0.000 0.469 113 G N 1.125 109.409 108.800 -0.860 0.000 2.422 113 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.218 113 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.218 113 G C 1.369 176.202 174.900 -0.112 0.000 1.140 113 G CA 0.486 45.220 45.100 -0.611 0.000 0.775 113 G HN 0.384 nan 8.290 nan 0.000 0.545 114 M N 0.158 119.678 119.600 -0.133 0.000 2.132 114 M HA -0.003 4.476 4.480 -0.002 0.000 0.263 114 M C 2.193 178.446 176.300 -0.078 0.000 1.065 114 M CA 1.594 56.845 55.300 -0.081 0.000 1.122 114 M CB -0.195 32.356 32.600 -0.081 0.000 1.365 114 M HN 0.170 nan 8.290 nan 0.000 0.411 115 D N 0.136 120.498 120.400 -0.063 0.000 2.144 115 D HA -0.172 4.467 4.640 -0.002 0.000 0.200 115 D C 1.696 177.971 176.300 -0.040 0.000 0.978 115 D CA 1.050 55.020 54.000 -0.051 0.000 0.833 115 D CB -0.050 40.738 40.800 -0.021 0.000 0.961 115 D HN 0.234 nan 8.370 nan 0.000 0.470 116 F N 1.094 121.012 119.950 -0.053 0.000 2.095 116 F HA -0.152 4.375 4.527 0.000 0.000 0.298 116 F C 2.142 177.899 175.800 -0.071 0.000 1.104 116 F CA 1.871 59.889 58.000 0.031 0.000 1.232 116 F CB -0.616 38.534 39.000 0.251 0.000 0.987 116 F HN 0.022 nan 8.300 nan 0.000 0.475 117 A N -0.323 122.399 122.820 -0.162 0.000 1.933 117 A HA -0.122 4.196 4.320 -0.002 0.000 0.218 117 A C 2.333 179.480 177.584 -0.729 0.000 1.175 117 A CA 1.863 53.565 52.037 -0.559 0.000 0.628 117 A CB -1.385 17.319 19.000 -0.493 0.000 0.814 117 A HN 0.291 nan 8.150 nan 0.000 0.444 118 V N 0.202 119.856 119.914 -0.433 0.000 2.295 118 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 118 V C 2.765 178.667 176.094 -0.320 0.000 1.049 118 V CA 2.145 64.245 62.300 -0.333 0.000 1.024 118 V CB -0.684 31.021 31.823 -0.196 0.000 0.648 118 V HN 0.586 nan 8.190 nan 0.000 0.447 119 Q N -0.565 119.040 119.800 -0.325 0.000 2.123 119 Q HA -0.179 4.160 4.340 -0.002 0.000 0.199 119 Q C 2.080 177.863 176.000 -0.361 0.000 0.966 119 Q CA 1.579 57.208 55.803 -0.290 0.000 0.845 119 Q CB -0.719 27.872 28.738 -0.245 0.000 0.907 119 Q HN 0.706 nan 8.270 nan 0.000 0.439 120 D N 0.365 120.422 120.400 -0.571 0.000 2.144 120 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 120 D C 1.824 177.953 176.300 -0.285 0.000 0.984 120 D CA 1.308 54.996 54.000 -0.521 0.000 0.834 120 D CB 0.334 40.686 40.800 -0.747 0.000 0.955 120 D HN 0.163 nan 8.370 nan 0.000 0.465 121 S N -0.075 115.455 115.700 -0.284 0.000 2.442 121 S HA -0.107 4.362 4.470 -0.002 0.000 0.236 121 S C 1.630 176.155 174.600 -0.125 0.000 1.007 121 S CA 0.763 58.898 58.200 -0.107 0.000 0.965 121 S CB -0.166 62.958 63.200 -0.127 0.000 0.773 121 S HN 0.204 nan 8.310 nan 0.000 0.504 122 K N 0.504 120.810 120.400 -0.158 0.000 2.487 122 K HA 0.210 4.528 4.320 -0.002 0.000 0.192 122 K C 1.422 177.961 176.600 -0.103 0.000 1.027 122 K CA 0.482 56.698 56.287 -0.119 0.000 1.054 122 K CB 0.093 32.522 32.500 -0.118 0.000 0.824 122 K HN 0.256 nan 8.250 nan 0.000 0.510 123 S N 0.084 115.712 115.700 -0.119 0.000 2.502 123 S HA 0.134 4.602 4.470 -0.002 0.000 0.215 123 S C 0.430 174.979 174.600 -0.085 0.000 1.009 123 S CA -0.026 58.117 58.200 -0.096 0.000 0.908 123 S CB 0.388 63.524 63.200 -0.106 0.000 0.801 123 S HN 0.167 nan 8.310 nan 0.000 0.505 124 R N 1.347 121.783 120.500 -0.106 0.000 2.643 124 R HA 0.418 4.756 4.340 -0.002 0.000 0.272 124 R C -0.167 176.112 176.300 -0.036 0.000 0.995 124 R CA -0.372 55.675 56.100 -0.088 0.000 1.032 124 R CB 0.686 30.863 30.300 -0.206 0.000 1.126 124 R HN 0.043 nan 8.270 nan 0.000 0.505 125 S N 0.683 116.386 115.700 0.004 0.000 2.494 125 S HA 0.145 4.614 4.470 -0.002 0.000 0.312 125 S C -0.366 174.249 174.600 0.026 0.000 1.121 125 S CA -0.551 57.656 58.200 0.011 0.000 1.068 125 S CB -0.595 62.618 63.200 0.022 0.000 1.141 125 S HN 0.552 nan 8.310 nan 0.000 0.527 126 c N 7.809 126.411 118.600 0.004 0.000 3.290 126 c HA 0.355 4.924 4.570 -0.002 0.000 0.206 126 c C -0.743 173.329 174.090 -0.031 0.000 1.639 126 c CA -1.002 55.330 56.329 0.006 0.000 1.408 126 c CB 0.270 42.786 42.510 0.010 0.000 2.197 126 c HN 0.655 nan 8.230 nan 0.000 0.508 127 P HA -0.133 nan 4.420 nan 0.000 0.222 127 P C 0.818 178.100 177.300 -0.031 0.000 1.147 127 P CA 1.440 64.523 63.100 -0.028 0.000 0.790 127 P CB 0.283 31.975 31.700 -0.013 0.000 0.780 128 K N -0.502 119.885 120.400 -0.021 0.000 2.372 128 K HA 0.411 4.730 4.320 -0.002 0.000 0.200 128 K C 0.605 177.202 176.600 -0.004 0.000 1.022 128 K CA 0.159 56.446 56.287 0.000 0.000 1.125 128 K CB 0.654 33.164 32.500 0.015 0.000 0.855 128 K HN 0.181 nan 8.250 nan 0.000 0.524 129 G N 0.226 108.950 108.800 -0.127 0.000 2.348 129 G HA2 -0.004 3.954 3.960 -0.002 0.000 0.606 129 G HA3 -0.004 3.954 3.960 -0.002 0.000 0.606 129 G C -1.638 173.153 174.900 -0.183 0.000 1.466 129 G CA -1.111 43.794 45.100 -0.326 0.000 0.950 129 G HN -0.092 nan 8.290 nan 0.000 0.657 130 V N 0.981 120.729 119.914 -0.277 0.000 2.487 130 V HA 0.805 4.924 4.120 -0.002 0.000 0.298 130 V C 0.605 176.814 176.094 0.191 0.000 1.028 130 V CA -0.225 62.081 62.300 0.011 0.000 0.860 130 V CB 1.307 33.110 31.823 -0.034 0.000 0.991 130 V HN 1.772 nan 8.190 nan 0.000 0.427 131 V N 1.836 121.924 119.914 0.290 0.000 2.960 131 V HA 1.091 5.210 4.120 -0.002 0.000 0.315 131 V C -0.271 175.985 176.094 0.271 0.000 1.087 131 V CA -0.804 61.705 62.300 0.348 0.000 0.982 131 V CB 1.994 34.067 31.823 0.415 0.000 1.039 131 V HN 1.284 nan 8.190 nan 0.000 0.437 132 A N 2.204 125.113 122.820 0.148 0.000 2.488 132 A HA 0.694 5.013 4.320 -0.002 0.000 0.298 132 A C -0.997 176.598 177.584 0.020 0.000 1.044 132 A CA -0.641 51.469 52.037 0.121 0.000 0.693 132 A CB 1.562 20.608 19.000 0.077 0.000 1.272 132 A HN 0.989 nan 8.150 nan 0.000 0.402 133 N N 2.791 121.525 118.700 0.057 0.000 2.424 133 N HA 0.508 5.247 4.740 -0.002 0.000 0.271 133 N C -1.194 174.339 175.510 0.038 0.000 0.985 133 N CA -0.208 52.858 53.050 0.027 0.000 0.921 133 N CB 0.971 39.483 38.487 0.042 0.000 1.149 133 N HN 0.676 nan 8.380 nan 0.000 0.492 134 M N 2.607 122.217 119.600 0.017 0.000 2.386 134 M HA 0.139 4.618 4.480 -0.002 0.000 0.245 134 M C -0.155 176.176 176.300 0.050 0.000 0.982 134 M CA -0.313 55.007 55.300 0.034 0.000 0.860 134 M CB 0.790 33.396 32.600 0.010 0.000 1.371 134 M HN 0.293 nan 8.290 nan 0.000 0.425 135 S N 3.349 119.106 115.700 0.094 0.000 3.697 135 S HA 0.365 4.834 4.470 -0.002 0.000 0.207 135 S C -0.336 174.364 174.600 0.167 0.000 1.459 135 S CA -0.410 57.875 58.200 0.142 0.000 1.122 135 S CB -0.887 62.423 63.200 0.183 0.000 1.311 135 S HN 0.568 nan 8.310 nan 0.000 0.487 136 L N -2.214 119.053 121.223 0.074 0.000 2.409 136 L HA 1.102 5.441 4.340 -0.002 0.000 0.255 136 L C -0.341 176.542 176.870 0.023 0.000 1.027 136 L CA -0.756 54.098 54.840 0.024 0.000 0.834 136 L CB 1.242 43.313 42.059 0.021 0.000 1.426 136 L HN 0.097 nan 8.230 nan 0.000 0.411 137 G N -1.674 107.133 108.800 0.012 0.000 2.646 137 G HA2 0.782 4.740 3.960 -0.002 0.000 0.291 137 G HA3 0.782 4.740 3.960 -0.002 0.000 0.291 137 G C -1.263 173.686 174.900 0.082 0.000 1.445 137 G CA -0.176 44.951 45.100 0.047 0.000 0.814 137 G HN 1.169 nan 8.290 nan 0.000 0.495 138 G N -1.573 107.339 108.800 0.186 0.000 2.619 138 G HA2 0.751 4.710 3.960 -0.002 0.000 0.305 138 G HA3 0.751 4.710 3.960 -0.002 0.000 0.305 138 G C -0.010 175.094 174.900 0.340 0.000 1.330 138 G CA 0.297 45.531 45.100 0.224 0.000 0.789 138 G HN 1.354 nan 8.290 nan 0.000 0.487 139 G N -0.631 108.332 108.800 0.270 0.000 2.606 139 G HA2 0.452 4.411 3.960 -0.002 0.000 0.252 139 G HA3 0.452 4.411 3.960 -0.002 0.000 0.252 139 G C 0.157 175.133 174.900 0.127 0.000 1.206 139 G CA -0.279 44.917 45.100 0.160 0.000 0.861 139 G HN 0.642 nan 8.290 nan 0.000 0.561 140 K N -0.239 120.153 120.400 -0.014 0.000 2.511 140 K HA 0.350 4.669 4.320 -0.002 0.000 0.280 140 K C -0.060 176.515 176.600 -0.042 0.000 1.008 140 K CA 0.607 56.870 56.287 -0.040 0.000 1.050 140 K CB 0.129 32.575 32.500 -0.089 0.000 0.889 140 K HN 0.588 nan 8.250 nan 0.000 0.484 141 A N 4.317 127.060 122.820 -0.128 0.000 2.530 141 A HA 0.140 4.458 4.320 -0.002 0.000 0.279 141 A C 0.100 177.552 177.584 -0.219 0.000 1.109 141 A CA -0.724 51.180 52.037 -0.223 0.000 0.763 141 A CB 1.496 20.151 19.000 -0.575 0.000 1.257 141 A HN 0.791 nan 8.150 nan 0.000 0.424 142 Q N 1.694 121.411 119.800 -0.138 0.000 2.135 142 Q HA -0.182 4.156 4.340 -0.002 0.000 0.204 142 Q C 2.124 178.048 176.000 -0.127 0.000 0.981 142 Q CA 2.944 58.682 55.803 -0.110 0.000 0.856 142 Q CB -0.278 28.416 28.738 -0.073 0.000 0.902 142 Q HN 1.014 nan 8.270 nan 0.000 0.425 143 S N -1.693 113.917 115.700 -0.151 0.000 2.383 143 S HA -0.138 4.331 4.470 -0.002 0.000 0.229 143 S C 1.934 176.429 174.600 -0.176 0.000 1.030 143 S CA 1.398 59.513 58.200 -0.142 0.000 1.002 143 S CB -0.698 62.420 63.200 -0.137 0.000 0.829 143 S HN 0.197 nan 8.310 nan 0.000 0.467 144 V N 2.831 122.579 119.914 -0.276 0.000 2.488 144 V HA -0.092 4.027 4.120 -0.002 0.000 0.246 144 V C 2.437 178.437 176.094 -0.156 0.000 1.046 144 V CA 1.700 63.841 62.300 -0.265 0.000 1.053 144 V CB -1.050 30.502 31.823 -0.452 0.000 0.679 144 V HN 0.582 nan 8.190 nan 0.000 0.458 145 N N 0.236 118.854 118.700 -0.137 0.000 2.188 145 N HA -0.171 4.568 4.740 -0.002 0.000 0.184 145 N C 1.396 176.865 175.510 -0.069 0.000 1.018 145 N CA 1.380 54.379 53.050 -0.086 0.000 0.858 145 N CB -0.089 38.355 38.487 -0.072 0.000 0.989 145 N HN 0.466 nan 8.380 nan 0.000 0.426 146 D N 0.407 120.762 120.400 -0.075 0.000 2.144 146 D HA -0.084 4.555 4.640 -0.002 0.000 0.199 146 D C 1.992 178.258 176.300 -0.056 0.000 0.984 146 D CA 0.805 54.771 54.000 -0.057 0.000 0.834 146 D CB -0.656 40.111 40.800 -0.056 0.000 0.955 146 D HN 0.293 nan 8.370 nan 0.000 0.465 147 G N 0.824 109.582 108.800 -0.071 0.000 2.421 147 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.216 147 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.216 147 G C 1.709 176.574 174.900 -0.059 0.000 1.171 147 G CA 1.208 46.268 45.100 -0.067 0.000 0.775 147 G HN 0.399 nan 8.290 nan 0.000 0.543 148 A N 1.012 123.797 122.820 -0.058 0.000 1.930 148 A HA 0.372 4.691 4.320 -0.002 0.000 0.217 148 A C 2.781 180.343 177.584 -0.036 0.000 1.175 148 A CA 1.966 53.974 52.037 -0.049 0.000 0.627 148 A CB -0.657 18.314 19.000 -0.048 0.000 0.815 148 A HN 0.746 nan 8.150 nan 0.000 0.443 149 A N 0.044 122.844 122.820 -0.033 0.000 1.933 149 A HA 0.135 4.454 4.320 -0.002 0.000 0.218 149 A C 2.463 180.039 177.584 -0.015 0.000 1.175 149 A CA 2.016 54.042 52.037 -0.019 0.000 0.628 149 A CB -0.926 18.062 19.000 -0.020 0.000 0.814 149 A HN 1.030 nan 8.150 nan 0.000 0.444 150 A N -0.591 122.213 122.820 -0.025 0.000 1.933 150 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 150 A C 2.246 179.815 177.584 -0.026 0.000 1.175 150 A CA 1.731 53.753 52.037 -0.025 0.000 0.628 150 A CB -0.521 18.458 19.000 -0.035 0.000 0.814 150 A HN 0.550 nan 8.150 nan 0.000 0.444 151 M N -0.525 119.055 119.600 -0.033 0.000 2.059 151 M HA -0.128 4.350 4.480 -0.002 0.000 0.259 151 M C 2.065 178.368 176.300 0.004 0.000 1.072 151 M CA 1.410 56.688 55.300 -0.036 0.000 1.117 151 M CB -0.550 32.020 32.600 -0.049 0.000 1.320 151 M HN 0.303 nan 8.290 nan 0.000 0.408 152 I N 0.160 120.742 120.570 0.020 0.000 2.113 152 I HA -0.341 3.827 4.170 -0.002 0.000 0.242 152 I C 2.468 178.626 176.117 0.067 0.000 1.064 152 I CA 1.781 63.121 61.300 0.065 0.000 1.320 152 I CB -1.229 36.802 38.000 0.052 0.000 1.028 152 I HN 0.389 nan 8.210 nan 0.000 0.406 153 R N 0.973 121.494 120.500 0.034 0.000 2.139 153 R HA -0.152 4.186 4.340 -0.002 0.000 0.243 153 R C 1.974 178.290 176.300 0.027 0.000 1.145 153 R CA 1.681 57.797 56.100 0.028 0.000 0.976 153 R CB -0.160 30.145 30.300 0.008 0.000 0.866 153 R HN 0.384 nan 8.270 nan 0.000 0.449 154 A N -0.918 121.911 122.820 0.015 0.000 2.251 154 A HA 0.264 4.583 4.320 -0.002 0.000 0.209 154 A C 1.274 178.870 177.584 0.021 0.000 1.187 154 A CA 0.603 52.639 52.037 -0.001 0.000 0.823 154 A CB -0.118 18.858 19.000 -0.039 0.000 0.846 154 A HN 0.561 nan 8.150 nan 0.000 0.486 155 G N -1.762 107.090 108.800 0.086 0.000 2.157 155 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.239 155 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.239 155 G C 0.113 175.139 174.900 0.211 0.000 0.982 155 G CA 0.088 45.291 45.100 0.172 0.000 0.650 155 G HN 0.750 nan 8.290 nan 0.000 0.527 156 V N 1.499 121.501 119.914 0.148 0.000 2.432 156 V HA 0.532 4.651 4.120 -0.002 0.000 0.275 156 V C 0.458 176.731 176.094 0.299 0.000 1.043 156 V CA -0.613 61.785 62.300 0.163 0.000 0.925 156 V CB 1.197 33.035 31.823 0.024 0.000 0.985 156 V HN 0.391 nan 8.190 nan 0.000 0.466 157 F N 7.395 127.515 119.950 0.284 0.000 2.494 157 F HA 0.425 4.951 4.527 -0.002 0.000 0.351 157 F C -0.303 175.583 175.800 0.143 0.000 1.205 157 F CA -0.830 57.305 58.000 0.225 0.000 1.125 157 F CB 0.356 39.520 39.000 0.273 0.000 1.268 157 F HN 0.388 nan 8.300 nan 0.000 0.593 158 L N 6.470 127.527 121.223 -0.278 0.000 2.276 158 L HA 0.715 5.054 4.340 -0.002 0.000 0.286 158 L C -0.708 175.848 176.870 -0.524 0.000 1.061 158 L CA -0.418 54.228 54.840 -0.322 0.000 0.807 158 L CB 0.751 42.731 42.059 -0.132 0.000 1.177 158 L HN 0.645 nan 8.230 nan 0.000 0.429 159 A N 5.862 128.401 122.820 -0.469 0.000 2.319 159 A HA 0.702 5.021 4.320 -0.002 0.000 0.310 159 A C -0.786 176.708 177.584 -0.150 0.000 1.152 159 A CA -0.245 51.583 52.037 -0.349 0.000 0.783 159 A CB 1.181 19.970 19.000 -0.352 0.000 1.184 159 A HN 1.014 nan 8.150 nan 0.000 0.474 160 V N 0.168 120.024 119.914 -0.095 0.000 2.994 160 V HA 0.947 5.066 4.120 -0.002 0.000 0.318 160 V C 0.458 176.536 176.094 -0.026 0.000 1.085 160 V CA -0.460 61.814 62.300 -0.044 0.000 0.998 160 V CB 1.332 33.135 31.823 -0.033 0.000 1.063 160 V HN 1.643 nan 8.190 nan 0.000 0.447 161 A N 1.909 124.728 122.820 -0.003 0.000 2.371 161 A HA 0.741 5.060 4.320 -0.002 0.000 0.257 161 A C 1.377 178.946 177.584 -0.026 0.000 1.089 161 A CA 0.142 52.178 52.037 0.000 0.000 0.794 161 A CB 0.713 19.730 19.000 0.029 0.000 1.029 161 A HN 1.995 nan 8.150 nan 0.000 0.488 162 A N 1.669 124.461 122.820 -0.046 0.000 1.929 162 A HA 0.472 4.790 4.320 -0.002 0.000 0.216 162 A C 1.387 178.910 177.584 -0.102 0.000 1.176 162 A CA 1.554 53.548 52.037 -0.071 0.000 0.628 162 A CB -0.721 18.215 19.000 -0.107 0.000 0.816 162 A HN 2.777 nan 8.150 nan 0.000 0.444 163 G N -1.709 107.034 108.800 -0.096 0.000 2.465 163 G HA2 0.116 4.075 3.960 -0.002 0.000 0.681 163 G HA3 0.116 4.075 3.960 -0.002 0.000 0.681 163 G C -1.045 173.805 174.900 -0.083 0.000 1.340 163 G CA -0.327 44.653 45.100 -0.201 0.000 0.884 163 G HN 0.165 nan 8.290 nan 0.000 0.650 164 N N 0.700 119.350 118.700 -0.083 0.000 2.546 164 N HA 0.238 4.977 4.740 -0.002 0.000 0.286 164 N C 0.103 175.638 175.510 0.042 0.000 1.259 164 N CA -0.212 52.889 53.050 0.085 0.000 0.939 164 N CB 0.756 39.197 38.487 -0.077 0.000 1.243 164 N HN 0.567 nan 8.380 nan 0.000 0.511 165 D N -0.293 120.072 120.400 -0.059 0.000 2.398 165 D HA 0.003 4.642 4.640 -0.002 0.000 0.210 165 D C 0.173 176.504 176.300 0.051 0.000 1.094 165 D CA -0.137 53.844 54.000 -0.031 0.000 0.839 165 D CB 0.214 40.936 40.800 -0.131 0.000 0.963 165 D HN 0.104 nan 8.370 nan 0.000 0.506 166 N N 0.805 119.553 118.700 0.080 0.000 2.727 166 N HA -0.226 4.513 4.740 -0.002 0.000 0.249 166 N C -0.959 174.634 175.510 0.138 0.000 1.048 166 N CA 0.777 53.920 53.050 0.155 0.000 0.714 166 N CB -0.978 37.612 38.487 0.172 0.000 0.959 166 N HN 0.339 nan 8.380 nan 0.000 0.544 167 A N -0.235 122.505 122.820 -0.133 0.000 2.507 167 A HA 0.621 4.940 4.320 -0.002 0.000 0.284 167 A C -0.345 176.766 177.584 -0.787 0.000 1.281 167 A CA -0.494 51.414 52.037 -0.215 0.000 0.744 167 A CB 0.752 19.805 19.000 0.089 0.000 1.332 167 A HN 0.342 nan 8.150 nan 0.000 0.454 168 N N 0.360 118.818 118.700 -0.404 0.000 2.430 168 N HA 0.290 5.029 4.740 -0.002 0.000 0.265 168 N C 0.955 176.442 175.510 -0.038 0.000 1.100 168 N CA 0.538 53.409 53.050 -0.297 0.000 0.961 168 N CB 1.604 40.087 38.487 -0.006 0.000 1.075 168 N HN 0.678 nan 8.380 nan 0.000 0.478 169 A N 3.836 126.638 122.820 -0.030 0.000 2.178 169 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 169 A C 1.990 179.642 177.584 0.114 0.000 1.157 169 A CA 1.520 53.633 52.037 0.126 0.000 0.689 169 A CB -0.476 18.543 19.000 0.031 0.000 0.787 169 A HN 0.789 nan 8.150 nan 0.000 0.465 170 A N 0.267 123.105 122.820 0.029 0.000 2.076 170 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 170 A C 1.386 178.923 177.584 -0.078 0.000 1.160 170 A CA 1.608 53.638 52.037 -0.012 0.000 0.653 170 A CB -0.567 18.426 19.000 -0.012 0.000 0.801 170 A HN 0.680 nan 8.150 nan 0.000 0.455 171 N N -1.830 116.752 118.700 -0.196 0.000 2.273 171 N HA 0.318 5.057 4.740 -0.002 0.000 0.231 171 N C -1.022 174.075 175.510 -0.688 0.000 1.134 171 N CA -0.058 52.735 53.050 -0.429 0.000 0.856 171 N CB 0.370 38.545 38.487 -0.519 0.000 1.068 171 N HN 0.527 nan 8.380 nan 0.000 0.510 172 Y N -0.873 119.415 120.300 -0.020 0.000 2.634 172 Y HA 0.638 5.187 4.550 -0.002 0.000 0.340 172 Y C -0.060 175.831 175.900 -0.015 0.000 1.058 172 Y CA -1.154 56.943 58.100 -0.006 0.000 1.081 172 Y CB 1.771 40.226 38.460 -0.010 0.000 1.295 172 Y HN -0.272 nan 8.280 nan 0.000 0.487 173 S N 1.580 117.384 115.700 0.173 0.000 2.540 173 S HA 0.320 4.789 4.470 -0.002 0.000 0.275 173 S C -2.530 172.116 174.600 0.077 0.000 1.123 173 S CA -1.168 57.068 58.200 0.061 0.000 0.907 173 S CB 2.253 65.425 63.200 -0.047 0.000 1.081 173 S HN 0.486 nan 8.310 nan 0.000 0.476 174 P HA 0.143 nan 4.420 nan 0.000 0.253 174 P C 0.943 178.247 177.300 0.008 0.000 1.281 174 P CA 0.112 63.210 63.100 -0.003 0.000 0.792 174 P CB -0.114 31.575 31.700 -0.018 0.000 1.193 175 A N 1.734 124.577 122.820 0.038 0.000 1.940 175 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 175 A C 2.347 179.948 177.584 0.028 0.000 1.176 175 A CA 2.332 54.389 52.037 0.033 0.000 0.631 175 A CB -1.412 17.625 19.000 0.062 0.000 0.814 175 A HN 0.419 nan 8.150 nan 0.000 0.446 176 S N -0.330 115.391 115.700 0.034 0.000 2.522 176 S HA 0.005 4.474 4.470 -0.002 0.000 0.227 176 S C 0.707 175.306 174.600 -0.002 0.000 0.986 176 S CA 0.619 58.827 58.200 0.013 0.000 0.929 176 S CB -0.279 62.921 63.200 -0.000 0.000 0.769 176 S HN 0.513 nan 8.310 nan 0.000 0.529 177 E N 3.370 123.565 120.200 -0.009 0.000 2.383 177 E HA 0.200 4.548 4.350 -0.002 0.000 0.257 177 E C -1.748 174.850 176.600 -0.004 0.000 1.079 177 E CA -2.272 54.120 56.400 -0.014 0.000 0.934 177 E CB 0.575 30.262 29.700 -0.023 0.000 0.978 177 E HN 0.079 nan 8.360 nan 0.000 0.462 178 P HA -0.187 nan 4.420 nan 0.000 0.216 178 P C 0.936 178.247 177.300 0.019 0.000 1.157 178 P CA 1.610 64.717 63.100 0.011 0.000 0.880 178 P CB 0.165 31.871 31.700 0.010 0.000 0.791 179 T N -0.868 113.695 114.554 0.015 0.000 3.007 179 T HA -0.001 4.348 4.350 -0.002 0.000 0.270 179 T C 0.965 175.682 174.700 0.028 0.000 1.107 179 T CA 0.540 62.654 62.100 0.023 0.000 1.118 179 T CB -0.621 68.257 68.868 0.016 0.000 0.889 179 T HN -0.029 nan 8.240 nan 0.000 0.506 180 V N -1.644 118.276 119.914 0.010 0.000 3.234 180 V HA 0.538 4.657 4.120 -0.002 0.000 0.317 180 V C 0.146 176.242 176.094 0.002 0.000 1.081 180 V CA -1.500 60.793 62.300 -0.011 0.000 1.037 180 V CB 1.298 33.094 31.823 -0.045 0.000 1.148 180 V HN 0.025 nan 8.190 nan 0.000 0.453 181 c N 2.010 120.586 118.600 -0.041 0.000 2.203 181 c HA 0.615 5.183 4.570 -0.002 0.000 0.325 181 c C 0.692 174.762 174.090 -0.033 0.000 1.156 181 c CA 0.008 56.344 56.329 0.012 0.000 1.597 181 c CB -1.113 41.442 42.510 0.075 0.000 2.148 181 c HN 1.008 nan 8.230 nan 0.000 0.472 182 T N 5.051 119.592 114.554 -0.022 0.000 2.780 182 T HA 0.369 4.718 4.350 -0.002 0.000 0.294 182 T C -0.037 174.610 174.700 -0.088 0.000 0.949 182 T CA -0.138 61.932 62.100 -0.051 0.000 1.074 182 T CB 0.742 69.583 68.868 -0.046 0.000 0.910 182 T HN 0.501 nan 8.240 nan 0.000 0.501 183 V N 3.087 122.944 119.914 -0.096 0.000 2.394 183 V HA 0.697 4.816 4.120 -0.002 0.000 0.282 183 V C 0.854 176.804 176.094 -0.241 0.000 1.031 183 V CA -0.950 61.265 62.300 -0.142 0.000 0.881 183 V CB 1.384 33.188 31.823 -0.031 0.000 0.982 183 V HN 0.972 nan 8.190 nan 0.000 0.451 184 G N 2.585 111.038 108.800 -0.579 0.000 2.437 184 G HA2 0.681 4.640 3.960 -0.002 0.000 0.319 184 G HA3 0.681 4.640 3.960 -0.002 0.000 0.319 184 G C -0.335 174.519 174.900 -0.077 0.000 1.158 184 G CA -0.313 44.404 45.100 -0.638 0.000 0.899 184 G HN 1.115 nan 8.290 nan 0.000 0.502 185 A N 0.412 123.369 122.820 0.228 0.000 2.306 185 A HA 0.801 5.120 4.320 -0.002 0.000 0.314 185 A C 0.206 177.987 177.584 0.329 0.000 1.164 185 A CA -0.347 51.869 52.037 0.299 0.000 0.822 185 A CB 1.432 20.662 19.000 0.384 0.000 1.130 185 A HN 0.666 nan 8.150 nan 0.000 0.496 186 T N 0.411 115.138 114.554 0.288 0.000 2.908 186 T HA 0.624 4.973 4.350 -0.002 0.000 0.290 186 T C 0.028 174.908 174.700 0.300 0.000 1.034 186 T CA -0.146 62.098 62.100 0.240 0.000 1.010 186 T CB 1.588 70.612 68.868 0.260 0.000 1.068 186 T HN 0.784 nan 8.240 nan 0.000 0.481 187 T N 0.029 114.683 114.554 0.166 0.000 2.937 187 T HA 0.388 4.737 4.350 -0.002 0.000 0.283 187 T C 1.461 176.005 174.700 -0.260 0.000 1.012 187 T CA -0.161 61.976 62.100 0.062 0.000 0.997 187 T CB 0.697 69.525 68.868 -0.067 0.000 1.136 187 T HN 0.610 nan 8.240 nan 0.000 0.551 188 S N 0.395 115.570 115.700 -0.876 0.000 2.603 188 S HA -0.000 4.469 4.470 -0.002 0.000 0.229 188 S C 1.475 175.793 174.600 -0.471 0.000 0.972 188 S CA 0.730 58.238 58.200 -1.153 0.000 0.935 188 S CB -0.394 61.897 63.200 -1.516 0.000 0.769 188 S HN 0.659 nan 8.310 nan 0.000 0.536 189 S N 0.010 115.535 115.700 -0.291 0.000 2.578 189 S HA 0.256 4.724 4.470 -0.002 0.000 0.231 189 S C -0.168 174.364 174.600 -0.113 0.000 0.994 189 S CA -0.118 57.978 58.200 -0.173 0.000 0.956 189 S CB -0.204 62.910 63.200 -0.144 0.000 0.870 189 S HN 0.242 nan 8.310 nan 0.000 0.494 190 D N 0.949 121.292 120.400 -0.095 0.000 2.835 190 D HA -0.103 4.536 4.640 -0.002 0.000 0.230 190 D C -0.019 176.242 176.300 -0.065 0.000 1.130 190 D CA 1.130 55.105 54.000 -0.042 0.000 0.738 190 D CB -1.525 39.257 40.800 -0.030 0.000 1.090 190 D HN 0.763 nan 8.370 nan 0.000 0.433 191 A N 0.275 123.050 122.820 -0.076 0.000 2.340 191 A HA 0.669 4.988 4.320 -0.002 0.000 0.331 191 A C 0.488 178.012 177.584 -0.099 0.000 1.140 191 A CA -0.666 51.314 52.037 -0.096 0.000 0.801 191 A CB 1.486 20.430 19.000 -0.093 0.000 1.234 191 A HN 0.173 nan 8.150 nan 0.000 0.469 192 R N 1.921 122.335 120.500 -0.143 0.000 2.489 192 R HA 0.223 4.562 4.340 -0.002 0.000 0.287 192 R C -0.334 175.884 176.300 -0.136 0.000 1.053 192 R CA 0.025 56.046 56.100 -0.132 0.000 1.036 192 R CB 0.242 30.441 30.300 -0.168 0.000 0.966 192 R HN 0.700 nan 8.270 nan 0.000 0.432 193 S N 2.195 117.779 115.700 -0.195 0.000 2.558 193 S HA -0.095 4.374 4.470 -0.002 0.000 0.291 193 S C 1.572 175.859 174.600 -0.521 0.000 1.306 193 S CA 0.168 58.068 58.200 -0.500 0.000 1.056 193 S CB 1.150 63.697 63.200 -1.088 0.000 0.836 193 S HN 0.834 nan 8.310 nan 0.000 0.504 194 S N 2.936 118.401 115.700 -0.393 0.000 2.374 194 S HA -0.233 4.236 4.470 -0.002 0.000 0.227 194 S C 1.491 176.015 174.600 -0.126 0.000 1.037 194 S CA 1.854 59.949 58.200 -0.176 0.000 1.024 194 S CB -0.795 62.375 63.200 -0.050 0.000 0.861 194 S HN 0.851 nan 8.310 nan 0.000 0.456 195 F N 2.140 122.139 119.950 0.081 0.000 2.710 195 F HA 0.480 5.005 4.527 -0.002 0.000 0.298 195 F C 0.967 176.808 175.800 0.069 0.000 1.137 195 F CA -0.545 57.494 58.000 0.065 0.000 1.444 195 F CB -1.114 37.912 39.000 0.043 0.000 1.111 195 F HN 0.175 nan 8.300 nan 0.000 0.580 196 S N 1.538 117.176 115.700 -0.104 0.000 2.531 196 S HA 0.136 4.605 4.470 -0.002 0.000 0.279 196 S C 0.176 174.878 174.600 0.170 0.000 1.305 196 S CA -0.500 57.784 58.200 0.140 0.000 1.058 196 S CB -0.318 62.939 63.200 0.096 0.000 0.899 196 S HN 0.524 nan 8.310 nan 0.000 0.493 197 N N 1.955 120.697 118.700 0.071 0.000 2.354 197 N HA 0.427 5.166 4.740 -0.002 0.000 0.246 197 N C -0.830 174.675 175.510 -0.008 0.000 1.285 197 N CA -0.003 52.971 53.050 -0.127 0.000 0.925 197 N CB 0.376 38.756 38.487 -0.179 0.000 1.174 197 N HN 0.742 nan 8.380 nan 0.000 0.478 198 Y N -2.782 117.600 120.300 0.137 0.000 2.900 198 Y HA 0.781 5.330 4.550 -0.002 0.000 0.318 198 Y C -0.014 175.955 175.900 0.115 0.000 1.457 198 Y CA -0.849 57.357 58.100 0.177 0.000 1.082 198 Y CB 0.573 39.153 38.460 0.199 0.000 1.419 198 Y HN 0.731 nan 8.280 nan 0.000 0.459 199 G N 0.094 109.133 108.800 0.397 0.000 2.371 199 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.663 199 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.663 199 G C -0.667 174.316 174.900 0.137 0.000 1.311 199 G CA -0.316 44.933 45.100 0.248 0.000 0.985 199 G HN 1.190 nan 8.290 nan 0.000 0.566 200 N N -0.320 118.436 118.700 0.093 0.000 2.166 200 N HA -0.047 4.692 4.740 -0.002 0.000 0.186 200 N C 2.108 177.640 175.510 0.037 0.000 1.019 200 N CA 1.658 54.741 53.050 0.054 0.000 0.856 200 N CB -0.101 38.412 38.487 0.044 0.000 0.993 200 N HN 0.442 nan 8.380 nan 0.000 0.426 201 L N 0.609 121.853 121.223 0.035 0.000 2.610 201 L HA 0.147 4.486 4.340 -0.002 0.000 0.232 201 L C -0.106 176.767 176.870 0.006 0.000 1.149 201 L CA -0.112 54.740 54.840 0.020 0.000 0.872 201 L CB 0.018 42.087 42.059 0.017 0.000 0.992 201 L HN 0.055 nan 8.230 nan 0.000 0.447 202 V N 0.140 120.055 119.914 0.002 0.000 2.465 202 V HA 0.045 4.164 4.120 -0.002 0.000 0.279 202 V C 0.201 176.274 176.094 -0.036 0.000 1.045 202 V CA -0.116 62.152 62.300 -0.053 0.000 0.938 202 V CB 1.564 33.328 31.823 -0.099 0.000 0.986 202 V HN 0.218 nan 8.190 nan 0.000 0.467 203 D N 3.430 123.811 120.400 -0.032 0.000 2.392 203 D HA 0.345 4.984 4.640 -0.002 0.000 0.206 203 D C -0.068 176.298 176.300 0.111 0.000 1.046 203 D CA 0.272 54.299 54.000 0.045 0.000 0.865 203 D CB 0.868 41.721 40.800 0.088 0.000 0.969 203 D HN 0.398 nan 8.370 nan 0.000 0.509 204 I N -1.085 119.503 120.570 0.031 0.000 2.897 204 I HA 0.350 4.519 4.170 -0.002 0.000 0.299 204 I C -2.016 174.076 176.117 -0.041 0.000 1.527 204 I CA -0.861 60.532 61.300 0.156 0.000 0.979 204 I CB 1.555 39.677 38.000 0.203 0.000 1.360 204 I HN -0.282 nan 8.210 nan 0.000 0.495 205 F N 4.315 124.358 119.950 0.155 0.000 2.561 205 F HA 0.944 5.469 4.527 -0.002 0.000 0.321 205 F C 0.213 176.081 175.800 0.113 0.000 1.065 205 F CA -0.043 58.030 58.000 0.122 0.000 0.934 205 F CB 2.165 41.230 39.000 0.109 0.000 1.215 205 F HN 0.633 nan 8.300 nan 0.000 0.471 206 A N 1.988 124.956 122.820 0.247 0.000 2.610 206 A HA 0.730 5.049 4.320 -0.002 0.000 0.291 206 A C -3.049 174.534 177.584 -0.003 0.000 1.086 206 A CA -1.884 50.211 52.037 0.096 0.000 0.677 206 A CB 1.185 20.217 19.000 0.054 0.000 1.278 206 A HN 0.405 nan 8.150 nan 0.000 0.414 207 P HA 0.122 nan 4.420 nan 0.000 0.256 207 P C 0.754 177.916 177.300 -0.231 0.000 1.173 207 P CA 1.520 64.369 63.100 -0.420 0.000 0.768 207 P CB 0.523 31.485 31.700 -1.231 0.000 0.758 208 G N 1.797 110.683 108.800 0.142 0.000 2.695 208 G HA2 0.034 3.992 3.960 -0.002 0.000 0.205 208 G HA3 0.034 3.992 3.960 -0.002 0.000 0.205 208 G C 0.116 175.253 174.900 0.395 0.000 1.068 208 G CA 0.129 45.385 45.100 0.261 0.000 0.842 208 G HN 0.427 nan 8.290 nan 0.000 0.628 209 S N 0.867 116.854 115.700 0.479 0.000 2.457 209 S HA 0.393 4.861 4.470 -0.002 0.000 0.289 209 S C -0.051 174.851 174.600 0.503 0.000 1.163 209 S CA -0.454 58.027 58.200 0.469 0.000 1.078 209 S CB 0.684 64.095 63.200 0.352 0.000 0.987 209 S HN 0.492 nan 8.310 nan 0.000 0.482 210 N N 0.985 119.893 118.700 0.348 0.000 2.753 210 N HA -0.153 4.585 4.740 -0.002 0.000 0.252 210 N C -1.492 174.238 175.510 0.366 0.000 1.071 210 N CA 0.098 53.339 53.050 0.318 0.000 0.690 210 N CB -1.189 37.483 38.487 0.309 0.000 0.906 210 N HN 0.365 nan 8.380 nan 0.000 0.552 211 I N 1.292 122.009 120.570 0.246 0.000 2.306 211 I HA 0.247 4.416 4.170 -0.002 0.000 0.288 211 I C 0.061 176.291 176.117 0.189 0.000 1.036 211 I CA -0.578 60.824 61.300 0.171 0.000 1.221 211 I CB 0.981 39.101 38.000 0.200 0.000 1.385 211 I HN 0.254 nan 8.210 nan 0.000 0.472 212 L N 6.566 127.840 121.223 0.084 0.000 2.416 212 L HA 0.638 4.977 4.340 -0.002 0.000 0.272 212 L C 0.202 176.919 176.870 -0.255 0.000 1.161 212 L CA 1.044 55.874 54.840 -0.016 0.000 0.845 212 L CB 0.698 42.760 42.059 0.006 0.000 1.119 212 L HN 0.674 nan 8.230 nan 0.000 0.464 213 S N 1.756 117.147 115.700 -0.515 0.000 2.636 213 S HA 0.574 5.043 4.470 -0.002 0.000 0.268 213 S C -0.667 173.535 174.600 -0.663 0.000 1.159 213 S CA -0.149 57.565 58.200 -0.810 0.000 0.815 213 S CB 0.681 63.234 63.200 -1.077 0.000 1.130 213 S HN 1.069 nan 8.310 nan 0.000 0.471 214 T N 0.809 115.029 114.554 -0.556 0.000 2.854 214 T HA 0.249 4.598 4.350 -0.002 0.000 0.336 214 T C -0.258 174.513 174.700 0.119 0.000 1.095 214 T CA -0.016 61.879 62.100 -0.341 0.000 1.118 214 T CB 0.125 68.617 68.868 -0.627 0.000 1.025 214 T HN 0.597 nan 8.240 nan 0.000 0.549 215 W N 2.460 123.794 121.300 0.058 0.000 3.075 215 W HA 0.461 5.120 4.660 -0.002 0.000 0.334 215 W C -0.589 176.030 176.519 0.168 0.000 1.243 215 W CA -1.720 55.695 57.345 0.116 0.000 1.170 215 W CB 1.505 31.008 29.460 0.071 0.000 1.452 215 W HN 0.970 nan 8.180 nan 0.000 0.572 216 I N 1.189 121.420 120.570 -0.565 0.000 2.993 216 I HA 0.480 4.649 4.170 -0.002 0.000 0.286 216 I C 1.084 177.181 176.117 -0.034 0.000 1.215 216 I CA 1.299 62.437 61.300 -0.270 0.000 1.393 216 I CB 0.204 37.964 38.000 -0.399 0.000 1.371 216 I HN 0.770 nan 8.210 nan 0.000 0.602 217 G N 2.462 111.243 108.800 -0.031 0.000 2.136 217 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.242 217 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.242 217 G C 0.948 175.808 174.900 -0.067 0.000 0.989 217 G CA 0.046 45.140 45.100 -0.011 0.000 0.682 217 G HN 2.218 nan 8.290 nan 0.000 0.522 218 G N -1.589 107.095 108.800 -0.193 0.000 2.179 218 G HA2 0.071 4.030 3.960 -0.002 0.000 0.257 218 G HA3 0.071 4.030 3.960 -0.002 0.000 0.257 218 G C 0.796 175.482 174.900 -0.357 0.000 1.010 218 G CA 1.792 46.581 45.100 -0.519 0.000 0.736 218 G HN 2.272 nan 8.290 nan 0.000 0.513 219 T N -2.446 112.094 114.554 -0.023 0.000 2.797 219 T HA 0.857 5.206 4.350 -0.002 0.000 0.267 219 T C 0.243 175.109 174.700 0.277 0.000 0.986 219 T CA 0.287 62.467 62.100 0.133 0.000 0.999 219 T CB 1.907 70.871 68.868 0.161 0.000 1.508 219 T HN 1.149 nan 8.240 nan 0.000 0.595 220 T N -0.686 113.960 114.554 0.154 0.000 2.906 220 T HA 0.736 5.084 4.350 -0.002 0.000 0.295 220 T C -1.083 173.594 174.700 -0.039 0.000 1.075 220 T CA -0.876 61.241 62.100 0.029 0.000 1.005 220 T CB 1.796 70.556 68.868 -0.181 0.000 1.136 220 T HN 0.702 nan 8.240 nan 0.000 0.498 221 N N -0.402 118.246 118.700 -0.086 0.000 2.331 221 N HA 0.512 5.251 4.740 -0.002 0.000 0.280 221 N C -1.763 173.680 175.510 -0.111 0.000 1.155 221 N CA -0.410 52.456 53.050 -0.306 0.000 0.822 221 N CB 2.580 40.469 38.487 -0.998 0.000 1.619 221 N HN 0.769 nan 8.380 nan 0.000 0.476 222 T N 3.355 117.817 114.554 -0.154 0.000 2.809 222 T HA 0.617 4.966 4.350 -0.002 0.000 0.296 222 T C -0.072 174.569 174.700 -0.098 0.000 1.015 222 T CA -0.548 61.538 62.100 -0.023 0.000 0.954 222 T CB 0.142 69.011 68.868 0.002 0.000 0.950 222 T HN 0.400 nan 8.240 nan 0.000 0.450 223 I N -0.580 119.933 120.570 -0.094 0.000 3.174 223 I HA 0.781 4.950 4.170 -0.002 0.000 0.313 223 I C -0.596 175.498 176.117 -0.038 0.000 1.155 223 I CA -1.273 59.932 61.300 -0.157 0.000 0.977 223 I CB 1.702 39.497 38.000 -0.342 0.000 1.248 223 I HN 0.360 nan 8.210 nan 0.000 0.453 224 S N 0.357 116.029 115.700 -0.045 0.000 2.536 224 S HA 0.997 5.466 4.470 -0.002 0.000 0.298 224 S C -0.025 174.428 174.600 -0.244 0.000 1.083 224 S CA -0.317 57.899 58.200 0.028 0.000 0.995 224 S CB 2.018 65.332 63.200 0.190 0.000 1.058 224 S HN 1.429 nan 8.310 nan 0.000 0.488 225 G N 0.351 109.057 108.800 -0.156 0.000 2.339 225 G HA2 0.278 4.237 3.960 -0.002 0.000 0.302 225 G HA3 0.278 4.237 3.960 -0.002 0.000 0.302 225 G C 0.208 175.191 174.900 0.137 0.000 1.425 225 G CA -0.061 44.793 45.100 -0.409 0.000 0.899 225 G HN 0.751 nan 8.290 nan 0.000 0.619 226 T N -2.052 112.613 114.554 0.184 0.000 3.113 226 T HA 0.105 4.454 4.350 -0.002 0.000 0.263 226 T C 2.032 176.801 174.700 0.115 0.000 1.143 226 T CA 1.933 64.150 62.100 0.195 0.000 1.090 226 T CB 0.104 69.057 68.868 0.142 0.000 0.922 226 T HN 0.422 nan 8.240 nan 0.000 0.521 227 S N 0.738 116.495 115.700 0.095 0.000 2.489 227 S HA 0.219 4.688 4.470 -0.002 0.000 0.228 227 S C 1.490 176.132 174.600 0.069 0.000 0.995 227 S CA 0.457 58.715 58.200 0.096 0.000 0.934 227 S CB -0.265 63.038 63.200 0.171 0.000 0.771 227 S HN 0.390 nan 8.310 nan 0.000 0.522 228 M N 0.225 119.893 119.600 0.114 0.000 2.492 228 M HA 0.361 4.839 4.480 -0.002 0.000 0.255 228 M C 1.876 178.322 176.300 0.245 0.000 1.139 228 M CA 0.274 55.684 55.300 0.183 0.000 1.096 228 M CB -0.244 32.480 32.600 0.205 0.000 1.360 228 M HN 0.261 nan 8.290 nan 0.000 0.480 229 A N -0.633 122.302 122.820 0.191 0.000 1.878 229 A HA -0.035 4.284 4.320 -0.002 0.000 0.213 229 A C 2.165 179.853 177.584 0.172 0.000 1.192 229 A CA 1.743 53.880 52.037 0.167 0.000 0.619 229 A CB -1.043 18.035 19.000 0.130 0.000 0.837 229 A HN 0.363 nan 8.150 nan 0.000 0.446 230 T N 1.351 115.975 114.554 0.117 0.000 2.620 230 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 230 T C -0.238 174.515 174.700 0.087 0.000 1.044 230 T CA 2.082 64.230 62.100 0.080 0.000 1.161 230 T CB -1.294 67.605 68.868 0.053 0.000 0.862 230 T HN 0.498 nan 8.240 nan 0.000 0.438 231 P HA -0.120 nan 4.420 nan 0.000 0.218 231 P C 0.849 178.136 177.300 -0.022 0.000 1.148 231 P CA 1.489 64.596 63.100 0.011 0.000 0.822 231 P CB -0.166 31.510 31.700 -0.041 0.000 0.784 232 H N -0.517 118.550 119.070 -0.004 0.000 2.353 232 H HA -0.054 4.501 4.556 -0.002 0.000 0.300 232 H C 2.101 177.454 175.328 0.042 0.000 1.090 232 H CA 1.212 57.246 56.048 -0.023 0.000 1.327 232 H CB -0.429 29.306 29.762 -0.045 0.000 1.383 232 H HN 0.011 nan 8.280 nan 0.000 0.508 233 I N -0.173 120.522 120.570 0.209 0.000 2.202 233 I HA -0.194 3.975 4.170 -0.002 0.000 0.242 233 I C 2.287 178.581 176.117 0.295 0.000 1.091 233 I CA 0.841 62.280 61.300 0.231 0.000 1.368 233 I CB -0.943 37.185 38.000 0.213 0.000 1.058 233 I HN 0.131 nan 8.210 nan 0.000 0.410 234 V N 1.341 121.390 119.914 0.225 0.000 2.332 234 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 234 V C 2.653 178.894 176.094 0.246 0.000 1.055 234 V CA 2.088 64.543 62.300 0.259 0.000 1.038 234 V CB -1.474 30.420 31.823 0.118 0.000 0.651 234 V HN 0.519 nan 8.190 nan 0.000 0.450 235 G N -0.430 108.453 108.800 0.139 0.000 2.402 235 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.216 235 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.216 235 G C 1.553 176.550 174.900 0.162 0.000 1.162 235 G CA 0.914 46.077 45.100 0.104 0.000 0.777 235 G HN 0.417 nan 8.290 nan 0.000 0.539 236 L N 1.734 123.054 121.223 0.162 0.000 2.012 236 L HA 0.063 4.402 4.340 -0.002 0.000 0.210 236 L C 2.755 179.746 176.870 0.202 0.000 1.073 236 L CA 2.428 57.378 54.840 0.183 0.000 0.748 236 L CB -1.008 41.146 42.059 0.158 0.000 0.891 236 L HN 0.171 nan 8.230 nan 0.000 0.431 237 G N -1.591 107.311 108.800 0.171 0.000 2.422 237 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.218 237 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.218 237 G C 1.566 176.520 174.900 0.091 0.000 1.140 237 G CA 0.743 45.843 45.100 -0.000 0.000 0.775 237 G HN 0.649 nan 8.290 nan 0.000 0.545 238 A N 0.290 123.225 122.820 0.193 0.000 1.855 238 A HA -0.015 4.304 4.320 -0.002 0.000 0.215 238 A C 2.191 179.852 177.584 0.128 0.000 1.191 238 A CA 1.632 53.773 52.037 0.174 0.000 0.613 238 A CB -0.782 18.319 19.000 0.168 0.000 0.829 238 A HN 0.469 nan 8.150 nan 0.000 0.442 239 Y N 0.541 120.873 120.300 0.052 0.000 2.207 239 Y HA -0.168 4.383 4.550 0.002 0.000 0.287 239 Y C 1.875 177.786 175.900 0.018 0.000 1.156 239 Y CA 1.878 59.998 58.100 0.034 0.000 1.182 239 Y CB -0.233 38.250 38.460 0.038 0.000 0.979 239 Y HN 0.206 nan 8.280 nan 0.000 0.521 240 L N -0.528 120.675 121.223 -0.034 0.000 2.109 240 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 240 L C 2.746 179.533 176.870 -0.137 0.000 1.086 240 L CA 0.932 55.696 54.840 -0.126 0.000 0.760 240 L CB -0.831 41.210 42.059 -0.030 0.000 0.910 240 L HN 0.349 nan 8.230 nan 0.000 0.437 241 A N 0.165 122.952 122.820 -0.055 0.000 1.930 241 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 241 A C 2.293 179.868 177.584 -0.014 0.000 1.175 241 A CA 1.533 53.583 52.037 0.022 0.000 0.627 241 A CB -0.965 18.154 19.000 0.198 0.000 0.815 241 A HN 0.424 nan 8.150 nan 0.000 0.443 242 G N -1.253 107.506 108.800 -0.068 0.000 2.650 242 G HA2 0.067 4.026 3.960 -0.002 0.000 0.214 242 G HA3 0.067 4.026 3.960 -0.002 0.000 0.214 242 G C 1.346 176.159 174.900 -0.145 0.000 1.136 242 G CA 0.706 45.755 45.100 -0.085 0.000 0.789 242 G HN 0.397 nan 8.290 nan 0.000 0.536 243 L N -1.135 119.949 121.223 -0.231 0.000 2.388 243 L HA 0.337 4.676 4.340 -0.002 0.000 0.209 243 L C 1.977 178.771 176.870 -0.126 0.000 1.061 243 L CA 0.777 55.480 54.840 -0.229 0.000 0.834 243 L CB 0.406 42.218 42.059 -0.412 0.000 1.029 243 L HN 0.194 nan 8.230 nan 0.000 0.473 244 E N -0.952 119.182 120.200 -0.110 0.000 2.572 244 E HA 0.280 4.629 4.350 -0.002 0.000 0.220 244 E C 0.128 176.703 176.600 -0.041 0.000 0.945 244 E CA 0.341 56.701 56.400 -0.067 0.000 1.070 244 E CB 1.210 30.869 29.700 -0.068 0.000 1.090 244 E HN 0.425 nan 8.360 nan 0.000 0.506 245 G N 1.331 110.117 108.800 -0.025 0.000 2.663 245 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.686 245 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.686 245 G C -1.067 173.863 174.900 0.051 0.000 1.246 245 G CA -0.905 44.210 45.100 0.026 0.000 0.795 245 G HN 0.119 nan 8.290 nan 0.000 0.627 246 F N 4.160 124.085 119.950 -0.042 0.000 2.413 246 F HA 0.582 5.107 4.527 -0.004 0.000 0.359 246 F C 0.082 175.863 175.800 -0.033 0.000 1.122 246 F CA -1.435 56.541 58.000 -0.040 0.000 1.160 246 F CB 1.408 40.399 39.000 -0.016 0.000 1.146 246 F HN 0.355 nan 8.300 nan 0.000 0.514 247 P HA 0.320 nan 4.420 nan 0.000 0.251 247 P C 0.004 177.160 177.300 -0.239 0.000 1.223 247 P CA 0.553 63.515 63.100 -0.231 0.000 0.796 247 P CB 0.447 32.011 31.700 -0.226 0.000 1.068 248 G N -0.731 107.774 108.800 -0.491 0.000 2.340 248 G HA2 0.205 4.163 3.960 -0.002 0.000 0.527 248 G HA3 0.205 4.163 3.960 -0.002 0.000 0.527 248 G C 0.396 175.049 174.900 -0.412 0.000 1.381 248 G CA -0.286 44.696 45.100 -0.197 0.000 1.001 248 G HN 0.106 nan 8.290 nan 0.000 0.626 249 A N -0.445 122.374 122.820 -0.001 0.000 1.855 249 A HA 0.126 4.445 4.320 -0.002 0.000 0.213 249 A C 2.143 179.815 177.584 0.148 0.000 1.195 249 A CA 2.245 54.372 52.037 0.151 0.000 0.610 249 A CB -0.560 18.622 19.000 0.304 0.000 0.837 249 A HN 0.767 nan 8.150 nan 0.000 0.444 250 Q N -0.432 119.427 119.800 0.099 0.000 2.297 250 Q HA 0.099 4.438 4.340 -0.002 0.000 0.204 250 Q C 2.098 178.115 176.000 0.028 0.000 0.962 250 Q CA 0.910 56.773 55.803 0.100 0.000 0.879 250 Q CB -0.282 28.499 28.738 0.072 0.000 0.947 250 Q HN 0.652 nan 8.270 nan 0.000 0.462 251 A N 0.618 123.403 122.820 -0.059 0.000 2.016 251 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 251 A C 1.922 179.393 177.584 -0.188 0.000 1.162 251 A CA 0.605 52.578 52.037 -0.107 0.000 0.662 251 A CB -0.201 18.721 19.000 -0.131 0.000 0.812 251 A HN 0.297 nan 8.150 nan 0.000 0.450 252 L N -0.722 120.306 121.223 -0.325 0.000 2.156 252 L HA -0.063 4.275 4.340 -0.002 0.000 0.208 252 L C 2.466 179.107 176.870 -0.382 0.000 1.095 252 L CA 1.710 56.235 54.840 -0.525 0.000 0.770 252 L CB -0.931 40.535 42.059 -0.989 0.000 0.914 252 L HN 0.515 nan 8.230 nan 0.000 0.439 253 c N -0.458 118.072 118.600 -0.116 0.000 2.446 253 c HA -0.127 4.442 4.570 -0.002 0.000 0.277 253 c C 2.804 176.939 174.090 0.074 0.000 1.275 253 c CA 0.815 57.232 56.329 0.147 0.000 1.727 253 c CB -0.620 42.083 42.510 0.322 0.000 2.010 253 c HN 0.517 nan 8.230 nan 0.000 0.486 254 K N 0.228 120.647 120.400 0.031 0.000 2.025 254 K HA -0.152 4.166 4.320 -0.002 0.000 0.207 254 K C 2.298 178.896 176.600 -0.004 0.000 1.049 254 K CA 1.653 57.958 56.287 0.031 0.000 0.933 254 K CB -0.304 32.205 32.500 0.015 0.000 0.714 254 K HN 0.314 nan 8.250 nan 0.000 0.438 255 R N 1.719 122.186 120.500 -0.055 0.000 2.091 255 R HA -0.094 4.245 4.340 -0.002 0.000 0.238 255 R C 1.800 178.081 176.300 -0.031 0.000 1.136 255 R CA 1.516 57.580 56.100 -0.061 0.000 0.959 255 R CB -0.661 29.572 30.300 -0.112 0.000 0.856 255 R HN 0.204 nan 8.270 nan 0.000 0.437 256 I N 0.413 120.967 120.570 -0.026 0.000 2.226 256 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 256 I C 2.352 178.506 176.117 0.062 0.000 1.100 256 I CA 1.575 62.894 61.300 0.032 0.000 1.374 256 I CB -0.317 37.721 38.000 0.063 0.000 1.057 256 I HN 0.353 nan 8.210 nan 0.000 0.413 257 Q N -0.190 119.650 119.800 0.067 0.000 2.167 257 Q HA -0.157 4.181 4.340 -0.002 0.000 0.202 257 Q C 2.173 178.082 176.000 -0.150 0.000 0.970 257 Q CA 1.801 57.619 55.803 0.026 0.000 0.855 257 Q CB -0.171 28.663 28.738 0.160 0.000 0.911 257 Q HN 0.479 nan 8.270 nan 0.000 0.438 258 T N 1.188 115.701 114.554 -0.068 0.000 2.777 258 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 258 T C 1.793 176.471 174.700 -0.036 0.000 1.040 258 T CA 0.703 62.759 62.100 -0.073 0.000 1.141 258 T CB -0.054 68.795 68.868 -0.031 0.000 0.868 258 T HN 0.175 nan 8.240 nan 0.000 0.444 259 L N 1.697 122.932 121.223 0.020 0.000 2.217 259 L HA 0.032 4.371 4.340 -0.002 0.000 0.211 259 L C 1.502 178.488 176.870 0.193 0.000 1.107 259 L CA 0.045 54.953 54.840 0.113 0.000 0.783 259 L CB -0.505 41.614 42.059 0.101 0.000 0.919 259 L HN 0.296 nan 8.230 nan 0.000 0.442 260 S N -0.393 115.368 115.700 0.102 0.000 2.554 260 S HA -0.051 4.417 4.470 -0.002 0.000 0.290 260 S C 0.341 174.971 174.600 0.050 0.000 1.309 260 S CA -0.503 57.767 58.200 0.117 0.000 1.047 260 S CB 0.229 63.466 63.200 0.062 0.000 0.828 260 S HN 0.132 nan 8.310 nan 0.000 0.509 261 T N 4.719 119.313 114.554 0.066 0.000 2.814 261 T HA 0.260 4.608 4.350 -0.002 0.000 0.297 261 T C 0.169 174.883 174.700 0.023 0.000 0.956 261 T CA -0.545 61.538 62.100 -0.027 0.000 1.123 261 T CB 0.241 69.066 68.868 -0.071 0.000 0.902 261 T HN 0.521 nan 8.240 nan 0.000 0.528 262 K N 3.312 123.712 120.400 -0.000 0.000 2.110 262 K HA 0.322 4.641 4.320 -0.002 0.000 0.263 262 K C 0.688 177.316 176.600 0.046 0.000 0.975 262 K CA -0.822 55.498 56.287 0.055 0.000 0.895 262 K CB 0.740 33.259 32.500 0.031 0.000 1.060 262 K HN 0.573 nan 8.250 nan 0.000 0.448 263 N N -0.305 118.438 118.700 0.071 0.000 2.732 263 N HA -0.162 4.577 4.740 -0.002 0.000 0.250 263 N C 0.506 176.016 175.510 -0.000 0.000 1.097 263 N CA 0.886 53.954 53.050 0.029 0.000 0.812 263 N CB -1.475 37.026 38.487 0.022 0.000 1.148 263 N HN 0.313 nan 8.380 nan 0.000 0.572 264 V N -0.029 119.885 119.914 -0.000 0.000 3.647 264 V HA 0.161 4.279 4.120 -0.002 0.000 0.279 264 V C 1.144 177.221 176.094 -0.029 0.000 1.314 264 V CA 0.395 62.686 62.300 -0.015 0.000 1.125 264 V CB 0.117 31.934 31.823 -0.010 0.000 0.907 264 V HN 0.180 nan 8.190 nan 0.000 0.434 265 L N 1.368 122.562 121.223 -0.047 0.000 2.307 265 L HA 0.468 4.807 4.340 -0.002 0.000 0.282 265 L C 0.601 177.405 176.870 -0.111 0.000 1.051 265 L CA -0.082 54.702 54.840 -0.094 0.000 0.804 265 L CB 1.795 43.754 42.059 -0.167 0.000 1.197 265 L HN 0.254 nan 8.230 nan 0.000 0.431 266 T N -1.652 112.835 114.554 -0.111 0.000 2.943 266 T HA 0.600 4.949 4.350 -0.002 0.000 0.284 266 T C 0.798 175.416 174.700 -0.138 0.000 1.015 266 T CA -0.028 62.008 62.100 -0.107 0.000 1.042 266 T CB 1.722 70.540 68.868 -0.083 0.000 1.055 266 T HN 0.927 nan 8.240 nan 0.000 0.500 267 G N 1.012 109.733 108.800 -0.131 0.000 2.132 267 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.228 267 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.228 267 G C -0.099 174.689 174.900 -0.187 0.000 1.000 267 G CA -0.297 44.717 45.100 -0.145 0.000 0.693 267 G HN 0.758 nan 8.290 nan 0.000 0.515 268 I N 1.316 121.769 120.570 -0.196 0.000 2.330 268 I HA 0.324 4.493 4.170 -0.002 0.000 0.289 268 I C -1.664 174.353 176.117 -0.167 0.000 1.001 268 I CA -2.438 58.735 61.300 -0.210 0.000 1.193 268 I CB 0.832 38.693 38.000 -0.232 0.000 1.345 268 I HN -0.101 nan 8.210 nan 0.000 0.461 269 P HA 0.220 nan 4.420 nan 0.000 0.274 269 P C -0.206 177.036 177.300 -0.097 0.000 1.237 269 P CA -0.303 62.683 63.100 -0.189 0.000 0.793 269 P CB 0.478 31.972 31.700 -0.343 0.000 0.977 270 S N 0.401 116.058 115.700 -0.072 0.000 2.568 270 S HA 0.361 4.830 4.470 -0.002 0.000 0.282 270 S C 1.481 176.073 174.600 -0.013 0.000 1.338 270 S CA 0.719 58.898 58.200 -0.036 0.000 1.045 270 S CB -0.054 63.130 63.200 -0.027 0.000 0.873 270 S HN 0.956 nan 8.310 nan 0.000 0.516 271 G N 1.717 110.518 108.800 0.001 0.000 2.217 271 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.246 271 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.246 271 G C 0.132 175.053 174.900 0.034 0.000 0.990 271 G CA 0.169 45.282 45.100 0.022 0.000 0.627 271 G HN 0.791 nan 8.290 nan 0.000 0.522 272 T N 1.618 116.190 114.554 0.030 0.000 2.794 272 T HA 0.568 4.917 4.350 -0.002 0.000 0.280 272 T C 0.520 175.209 174.700 -0.019 0.000 0.987 272 T CA 0.135 62.275 62.100 0.065 0.000 0.993 272 T CB 2.179 71.132 68.868 0.142 0.000 0.939 272 T HN 1.288 nan 8.240 nan 0.000 0.449 273 V N 2.357 122.213 119.914 -0.096 0.000 2.529 273 V HA 0.244 4.363 4.120 -0.002 0.000 0.292 273 V C 0.602 176.577 176.094 -0.199 0.000 1.028 273 V CA -0.496 61.565 62.300 -0.399 0.000 1.074 273 V CB -0.077 31.125 31.823 -1.035 0.000 0.958 273 V HN 0.964 nan 8.190 nan 0.000 0.481 274 N N 3.746 122.380 118.700 -0.109 0.000 3.298 274 N HA 0.250 4.988 4.740 -0.002 0.000 0.292 274 N C -1.281 174.420 175.510 0.319 0.000 1.271 274 N CA -0.476 52.592 53.050 0.029 0.000 1.184 274 N CB -0.001 38.499 38.487 0.023 0.000 1.452 274 N HN 0.749 nan 8.380 nan 0.000 0.534 275 Y N 1.183 121.570 120.300 0.146 0.000 2.335 275 Y HA 0.411 4.960 4.550 -0.002 0.000 0.338 275 Y C -0.321 175.711 175.900 0.221 0.000 0.977 275 Y CA -1.456 56.747 58.100 0.171 0.000 1.114 275 Y CB 1.176 39.752 38.460 0.193 0.000 1.182 275 Y HN 0.161 nan 8.280 nan 0.000 0.463 276 L N 3.280 124.686 121.223 0.306 0.000 2.325 276 L HA 0.835 5.174 4.340 -0.002 0.000 0.281 276 L C 0.098 177.116 176.870 0.246 0.000 1.004 276 L CA -0.740 54.256 54.840 0.260 0.000 0.823 276 L CB 1.125 43.290 42.059 0.178 0.000 1.236 276 L HN 0.701 nan 8.230 nan 0.000 0.415 277 A N 4.336 127.306 122.820 0.250 0.000 2.603 277 A HA 0.249 4.568 4.320 -0.002 0.000 0.235 277 A C -0.738 177.031 177.584 0.308 0.000 1.035 277 A CA 0.692 52.872 52.037 0.239 0.000 0.755 277 A CB -0.479 18.638 19.000 0.195 0.000 0.954 277 A HN 0.688 nan 8.150 nan 0.000 0.511 278 F N 2.933 122.944 119.950 0.101 0.000 2.588 278 F HA 0.413 4.940 4.527 -0.000 0.000 0.314 278 F C 0.471 176.333 175.800 0.103 0.000 1.134 278 F CA -1.575 56.481 58.000 0.094 0.000 0.961 278 F CB 1.483 40.529 39.000 0.075 0.000 1.239 278 F HN 0.591 nan 8.300 nan 0.000 0.448 279 N N 2.939 121.374 118.700 -0.443 0.000 2.449 279 N HA 0.150 4.889 4.740 -0.002 0.000 0.191 279 N C 1.172 176.415 175.510 -0.445 0.000 1.161 279 N CA 0.728 53.578 53.050 -0.332 0.000 0.863 279 N CB -0.059 38.279 38.487 -0.247 0.000 0.980 279 N HN 1.158 nan 8.380 nan 0.000 0.458 280 G N 0.326 108.447 108.800 -1.131 0.000 2.143 280 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.248 280 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.248 280 G C -0.087 174.595 174.900 -0.362 0.000 0.991 280 G CA 0.092 44.825 45.100 -0.611 0.000 0.689 280 G HN 0.770 nan 8.290 nan 0.000 0.522 281 N N 1.286 119.706 118.700 -0.468 0.000 2.374 281 N HA 0.156 4.895 4.740 -0.002 0.000 0.269 281 N C 0.054 175.469 175.510 -0.158 0.000 1.310 281 N CA -0.822 52.119 53.050 -0.182 0.000 0.877 281 N CB 0.870 39.328 38.487 -0.048 0.000 1.096 281 N HN 0.209 nan 8.380 nan 0.000 0.484 282 P HA -0.086 nan 4.420 nan 0.000 0.223 282 P C -0.559 176.680 177.300 -0.101 0.000 1.144 282 P CA 0.777 63.769 63.100 -0.180 0.000 0.783 282 P CB 0.013 31.567 31.700 -0.244 0.000 0.771 283 S N -1.338 114.291 115.700 -0.118 0.000 2.503 283 S HA 0.674 5.143 4.470 -0.002 0.000 0.301 283 S C 0.312 174.933 174.600 0.035 0.000 1.087 283 S CA -0.071 58.109 58.200 -0.034 0.000 1.042 283 S CB 1.928 65.100 63.200 -0.047 0.000 1.043 283 S HN 0.438 nan 8.310 nan 0.000 0.489 284 G N 0.000 108.850 108.800 0.083 0.000 5.446 284 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 284 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 284 G CA 0.000 45.194 45.100 0.157 0.000 0.502 284 G HN 0.000 nan 8.290 nan 0.000 0.925