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 1p1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDLKASSLR ALKLMDLTTL NDDDTDEKVI ALCHQAKTPV GNTAAICIYP DATA SEQUENCE RFIPIARKTL KEQGTPEIRI ATVTNFPHGN DDIDIALAET RAAIAYGADE DATA SEQUENCE VDVVFPYRAL MAGNEQVGFD LVKACKEACA AANVLLKVII ETGELKDEAL DATA SEQUENCE IRKASEISIK AGADFIKTST GKVAVNATPE SARIMMEVIR DMGVEKTVGF DATA SEQUENCE KPAGGVRTAE DAQKYLAIAD ELFGADWADA RHYRFGASSL LASLLKALGH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 T N -0.349 114.212 114.554 0.013 0.000 2.916 2 T HA 0.594 4.948 4.350 0.007 0.000 0.292 2 T C 0.068 174.776 174.700 0.013 0.000 1.055 2 T CA -0.651 61.455 62.100 0.011 0.000 1.009 2 T CB 1.445 70.318 68.868 0.008 0.000 1.118 2 T HN 0.605 nan 8.240 nan 0.000 0.497 3 D N 0.162 120.569 120.400 0.011 0.000 2.144 3 D HA -0.062 4.582 4.640 0.007 0.000 0.199 3 D C 1.858 178.167 176.300 0.015 0.000 0.984 3 D CA 0.726 54.734 54.000 0.013 0.000 0.834 3 D CB -0.177 40.630 40.800 0.011 0.000 0.955 3 D HN 0.363 nan 8.370 nan 0.000 0.465 4 L N 0.989 122.219 121.223 0.012 0.000 2.093 4 L HA -0.099 4.246 4.340 0.007 0.000 0.208 4 L C 1.836 178.714 176.870 0.014 0.000 1.085 4 L CA 1.677 56.523 54.840 0.011 0.000 0.755 4 L CB -0.218 41.845 42.059 0.007 0.000 0.904 4 L HN -0.128 nan 8.230 nan 0.000 0.435 5 K N -0.909 119.501 120.400 0.016 0.000 2.062 5 K HA -0.035 4.290 4.320 0.007 0.000 0.205 5 K C 2.069 178.683 176.600 0.023 0.000 1.051 5 K CA 1.143 57.443 56.287 0.021 0.000 0.941 5 K CB -0.273 32.241 32.500 0.024 0.000 0.719 5 K HN 0.423 nan 8.250 nan 0.000 0.440 6 A N 1.625 124.458 122.820 0.022 0.000 1.877 6 A HA -0.183 4.141 4.320 0.007 0.000 0.216 6 A C 2.241 179.842 177.584 0.029 0.000 1.186 6 A CA 2.193 54.245 52.037 0.025 0.000 0.620 6 A CB -0.705 18.310 19.000 0.023 0.000 0.822 6 A HN 0.400 nan 8.150 nan 0.000 0.443 7 S N -0.393 115.325 115.700 0.029 0.000 2.382 7 S HA -0.120 4.354 4.470 0.007 0.000 0.228 7 S C 2.006 176.625 174.600 0.030 0.000 1.027 7 S CA 1.642 59.865 58.200 0.038 0.000 0.991 7 S CB -0.654 62.571 63.200 0.041 0.000 0.823 7 S HN 0.424 nan 8.310 nan 0.000 0.469 8 S N 1.830 117.539 115.700 0.014 0.000 2.383 8 S HA 0.103 4.577 4.470 0.007 0.000 0.227 8 S C 1.706 176.311 174.600 0.008 0.000 1.026 8 S CA 0.983 59.182 58.200 -0.002 0.000 0.981 8 S CB -0.564 62.635 63.200 -0.002 0.000 0.818 8 S HN 0.421 nan 8.310 nan 0.000 0.472 9 L N 2.201 123.436 121.223 0.019 0.000 2.056 9 L HA 0.033 4.377 4.340 0.007 0.000 0.207 9 L C 2.326 179.216 176.870 0.033 0.000 1.078 9 L CA 1.654 56.505 54.840 0.019 0.000 0.749 9 L CB -0.511 41.558 42.059 0.017 0.000 0.901 9 L HN 0.138 nan 8.230 nan 0.000 0.433 10 R N -0.647 119.880 120.500 0.046 0.000 2.073 10 R HA -0.178 4.166 4.340 0.007 0.000 0.234 10 R C 2.161 178.531 176.300 0.115 0.000 1.134 10 R CA 1.524 57.666 56.100 0.069 0.000 0.952 10 R CB -0.428 29.911 30.300 0.065 0.000 0.850 10 R HN 0.497 nan 8.270 nan 0.000 0.433 11 A N 1.324 124.218 122.820 0.123 0.000 1.902 11 A HA -0.178 4.146 4.320 0.007 0.000 0.217 11 A C 2.185 179.852 177.584 0.138 0.000 1.181 11 A CA 1.382 53.531 52.037 0.187 0.000 0.623 11 A CB -0.673 18.285 19.000 -0.071 0.000 0.818 11 A HN 0.482 nan 8.150 nan 0.000 0.443 12 L N -0.457 120.797 121.223 0.051 0.000 2.012 12 L HA -0.212 4.133 4.340 0.007 0.000 0.210 12 L C 2.182 179.087 176.870 0.059 0.000 1.073 12 L CA 2.124 56.984 54.840 0.033 0.000 0.748 12 L CB -0.255 41.807 42.059 0.006 0.000 0.891 12 L HN 0.317 nan 8.230 nan 0.000 0.431 13 K N -0.437 120.001 120.400 0.065 0.000 2.504 13 K HA -0.009 4.315 4.320 0.007 0.000 0.195 13 K C 1.460 178.110 176.600 0.083 0.000 1.036 13 K CA 0.587 56.908 56.287 0.056 0.000 0.984 13 K CB 0.062 32.587 32.500 0.042 0.000 0.788 13 K HN 0.415 nan 8.250 nan 0.000 0.488 14 L N 0.290 121.602 121.223 0.149 0.000 2.693 14 L HA 0.228 4.572 4.340 0.007 0.000 0.235 14 L C 0.437 177.420 176.870 0.188 0.000 1.127 14 L CA -0.330 54.621 54.840 0.185 0.000 0.914 14 L CB 0.115 42.346 42.059 0.287 0.000 1.193 14 L HN 0.132 nan 8.230 nan 0.000 0.502 15 M N 0.479 120.173 119.600 0.157 0.000 2.233 15 M HA 0.073 4.557 4.480 0.007 0.000 0.350 15 M C -0.578 175.733 176.300 0.018 0.000 1.176 15 M CA 0.156 55.529 55.300 0.123 0.000 1.150 15 M CB 0.749 33.392 32.600 0.073 0.000 1.530 15 M HN -0.089 nan 8.290 nan 0.000 0.459 16 D N 3.944 124.330 120.400 -0.023 0.000 2.479 16 D HA 0.244 4.888 4.640 0.007 0.000 0.218 16 D C -0.722 175.534 176.300 -0.072 0.000 1.131 16 D CA -0.359 53.589 54.000 -0.087 0.000 0.916 16 D CB 0.274 40.979 40.800 -0.158 0.000 1.022 16 D HN 0.274 nan 8.370 nan 0.000 0.515 17 L N 2.518 123.703 121.223 -0.063 0.000 2.500 17 L HA 0.200 4.544 4.340 0.007 0.000 0.272 17 L C -0.140 176.674 176.870 -0.093 0.000 1.149 17 L CA 0.618 55.420 54.840 -0.063 0.000 0.897 17 L CB 0.330 42.357 42.059 -0.053 0.000 1.178 17 L HN 0.121 nan 8.230 nan 0.000 0.473 18 T N 3.530 118.026 114.554 -0.097 0.000 2.855 18 T HA 0.496 4.850 4.350 0.007 0.000 0.281 18 T C -0.369 174.252 174.700 -0.132 0.000 1.007 18 T CA -0.469 61.552 62.100 -0.132 0.000 1.009 18 T CB 1.417 70.209 68.868 -0.126 0.000 0.983 18 T HN 0.657 nan 8.240 nan 0.000 0.455 19 T N 3.301 117.751 114.554 -0.173 0.000 2.949 19 T HA 0.590 4.944 4.350 0.007 0.000 0.300 19 T C -1.270 173.286 174.700 -0.241 0.000 0.988 19 T CA -0.576 61.425 62.100 -0.165 0.000 0.993 19 T CB 0.056 68.830 68.868 -0.157 0.000 0.984 19 T HN 0.453 nan 8.240 nan 0.000 0.442 20 L N 5.941 127.037 121.223 -0.212 0.000 2.502 20 L HA 0.519 4.863 4.340 0.007 0.000 0.249 20 L C -0.375 176.536 176.870 0.067 0.000 1.446 20 L CA -0.710 53.909 54.840 -0.368 0.000 0.887 20 L CB 0.604 42.342 42.059 -0.535 0.000 1.126 20 L HN 0.496 nan 8.230 nan 0.000 0.509 21 N N -0.123 118.704 118.700 0.212 0.000 2.265 21 N HA 0.248 4.993 4.740 0.007 0.000 0.300 21 N C 0.028 175.700 175.510 0.270 0.000 1.148 21 N CA -0.673 52.504 53.050 0.212 0.000 0.772 21 N CB 2.373 40.916 38.487 0.093 0.000 1.434 21 N HN 0.161 nan 8.380 nan 0.000 0.481 22 D N 0.159 120.669 120.400 0.183 0.000 2.182 22 D HA -0.146 4.498 4.640 0.007 0.000 0.201 22 D C 0.693 177.055 176.300 0.103 0.000 0.986 22 D CA 1.453 55.528 54.000 0.125 0.000 0.847 22 D CB 0.054 40.905 40.800 0.085 0.000 0.942 22 D HN 0.612 nan 8.370 nan 0.000 0.467 23 D N -0.193 120.260 120.400 0.089 0.000 2.388 23 D HA -0.023 4.621 4.640 0.007 0.000 0.221 23 D C -0.193 176.139 176.300 0.053 0.000 1.133 23 D CA -0.344 53.694 54.000 0.063 0.000 0.831 23 D CB -0.261 40.562 40.800 0.039 0.000 0.962 23 D HN -0.133 nan 8.370 nan 0.000 0.502 24 D N 1.121 121.567 120.400 0.076 0.000 2.449 24 D HA 0.199 4.844 4.640 0.007 0.000 0.236 24 D C 0.813 177.103 176.300 -0.017 0.000 1.149 24 D CA 0.761 54.736 54.000 -0.040 0.000 0.878 24 D CB 1.122 41.888 40.800 -0.057 0.000 1.198 24 D HN 0.337 nan 8.370 nan 0.000 0.446 25 T N -2.010 112.416 114.554 -0.214 0.000 2.841 25 T HA 0.260 4.614 4.350 0.007 0.000 0.296 25 T C 0.579 175.103 174.700 -0.295 0.000 1.166 25 T CA -0.830 61.218 62.100 -0.087 0.000 1.007 25 T CB 1.466 70.327 68.868 -0.013 0.000 1.253 25 T HN -0.041 nan 8.240 nan 0.000 0.511 26 D N 0.622 121.023 120.400 0.001 0.000 2.133 26 D HA -0.089 4.555 4.640 0.007 0.000 0.195 26 D C 1.787 178.023 176.300 -0.107 0.000 0.997 26 D CA 1.672 55.663 54.000 -0.016 0.000 0.840 26 D CB -0.141 40.709 40.800 0.082 0.000 0.947 26 D HN 0.760 nan 8.370 nan 0.000 0.452 27 E N 0.668 120.822 120.200 -0.076 0.000 2.058 27 E HA -0.152 4.203 4.350 0.007 0.000 0.194 27 E C 2.048 178.577 176.600 -0.119 0.000 0.997 27 E CA 1.058 57.413 56.400 -0.075 0.000 0.801 27 E CB -0.025 29.651 29.700 -0.039 0.000 0.746 27 E HN 0.242 nan 8.360 nan 0.000 0.450 28 K N 0.092 120.399 120.400 -0.155 0.000 2.057 28 K HA -0.111 4.213 4.320 0.007 0.000 0.207 28 K C 2.110 178.573 176.600 -0.227 0.000 1.049 28 K CA 1.219 57.401 56.287 -0.175 0.000 0.931 28 K CB -0.129 32.261 32.500 -0.185 0.000 0.714 28 K HN -0.014 nan 8.250 nan 0.000 0.440 29 V N 1.558 121.280 119.914 -0.320 0.000 2.358 29 V HA -0.215 3.909 4.120 0.007 0.000 0.246 29 V C 2.105 178.055 176.094 -0.240 0.000 1.047 29 V CA 1.488 63.604 62.300 -0.307 0.000 1.035 29 V CB -0.344 31.240 31.823 -0.397 0.000 0.658 29 V HN 0.279 nan 8.190 nan 0.000 0.452 30 I N 0.542 120.973 120.570 -0.232 0.000 2.208 30 I HA -0.272 3.902 4.170 0.007 0.000 0.245 30 I C 2.658 178.505 176.117 -0.450 0.000 1.097 30 I CA 1.587 62.694 61.300 -0.321 0.000 1.363 30 I CB -0.558 37.308 38.000 -0.223 0.000 1.051 30 I HN 0.302 nan 8.210 nan 0.000 0.413 31 A N 0.516 123.190 122.820 -0.243 0.000 1.933 31 A HA -0.216 4.108 4.320 0.007 0.000 0.218 31 A C 2.263 179.774 177.584 -0.122 0.000 1.175 31 A CA 1.466 53.424 52.037 -0.131 0.000 0.628 31 A CB -0.779 18.187 19.000 -0.056 0.000 0.814 31 A HN 0.383 nan 8.150 nan 0.000 0.444 32 L N -0.328 120.806 121.223 -0.148 0.000 2.046 32 L HA -0.196 4.148 4.340 0.007 0.000 0.208 32 L C 2.524 179.329 176.870 -0.108 0.000 1.077 32 L CA 2.174 56.944 54.840 -0.117 0.000 0.747 32 L CB -0.599 41.377 42.059 -0.139 0.000 0.896 32 L HN 0.486 nan 8.230 nan 0.000 0.432 33 C N -0.852 118.346 119.300 -0.170 0.000 2.429 33 C HA -0.169 4.295 4.460 0.007 0.000 0.277 33 C C 2.639 177.606 174.990 -0.037 0.000 1.262 33 C CA 0.632 59.569 59.018 -0.135 0.000 1.733 33 C CB -1.425 26.198 27.740 -0.194 0.000 2.010 33 C HN 0.612 nan 8.230 nan 0.000 0.483 34 H N 0.180 119.228 119.070 -0.036 0.000 2.387 34 H HA -0.137 4.423 4.556 0.007 0.000 0.299 34 H C 2.226 177.537 175.328 -0.029 0.000 1.090 34 H CA 1.627 57.657 56.048 -0.029 0.000 1.332 34 H CB -0.773 28.973 29.762 -0.027 0.000 1.386 34 H HN 0.621 nan 8.280 nan 0.000 0.516 35 Q N 0.417 120.263 119.800 0.077 0.000 2.224 35 Q HA -0.048 4.296 4.340 0.007 0.000 0.203 35 Q C 2.142 178.148 176.000 0.011 0.000 0.970 35 Q CA 1.015 56.836 55.803 0.029 0.000 0.865 35 Q CB 0.031 28.769 28.738 0.000 0.000 0.922 35 Q HN 0.418 nan 8.270 nan 0.000 0.445 36 A N 0.747 123.569 122.820 0.003 0.000 2.119 36 A HA -0.071 4.253 4.320 0.007 0.000 0.217 36 A C 1.117 178.701 177.584 -0.000 0.000 1.153 36 A CA 0.480 52.513 52.037 -0.008 0.000 0.692 36 A CB -0.112 18.876 19.000 -0.021 0.000 0.799 36 A HN 0.157 nan 8.150 nan 0.000 0.458 37 K N 1.828 122.237 120.400 0.014 0.000 2.231 37 K HA 0.242 4.566 4.320 0.007 0.000 0.275 37 K C -0.196 176.402 176.600 -0.004 0.000 1.105 37 K CA 0.136 56.428 56.287 0.008 0.000 0.931 37 K CB 0.109 32.622 32.500 0.022 0.000 1.296 37 K HN 0.391 nan 8.250 nan 0.000 0.446 38 T N 0.486 115.028 114.554 -0.019 0.000 2.948 38 T HA 0.412 4.766 4.350 0.007 0.000 0.285 38 T C -1.866 172.798 174.700 -0.060 0.000 1.019 38 T CA -1.875 60.205 62.100 -0.033 0.000 1.013 38 T CB 1.407 70.253 68.868 -0.037 0.000 1.117 38 T HN 0.232 nan 8.240 nan 0.000 0.533 39 P HA 0.048 nan 4.420 nan 0.000 0.226 39 P C 1.211 178.391 177.300 -0.199 0.000 1.153 39 P CA 0.494 63.519 63.100 -0.125 0.000 0.777 39 P CB -0.136 31.494 31.700 -0.117 0.000 0.794 40 V N -5.671 114.113 119.914 -0.217 0.000 3.578 40 V HA 0.660 4.784 4.120 0.007 0.000 0.290 40 V C 0.653 176.690 176.094 -0.096 0.000 1.376 40 V CA 0.349 62.532 62.300 -0.195 0.000 1.083 40 V CB -0.304 31.377 31.823 -0.237 0.000 0.911 40 V HN 0.201 nan 8.190 nan 0.000 0.433 41 G N 0.288 109.045 108.800 -0.071 0.000 2.361 41 G HA2 0.033 3.997 3.960 0.007 0.000 0.331 41 G HA3 0.033 3.997 3.960 0.007 0.000 0.331 41 G C -1.463 173.420 174.900 -0.028 0.000 1.324 41 G CA -0.534 44.543 45.100 -0.039 0.000 0.984 41 G HN 0.461 nan 8.290 nan 0.000 0.586 42 N N -0.113 118.578 118.700 -0.016 0.000 2.466 42 N HA 0.638 5.382 4.740 0.007 0.000 0.294 42 N C 0.623 176.130 175.510 -0.004 0.000 1.129 42 N CA -0.227 52.817 53.050 -0.011 0.000 0.931 42 N CB 1.580 40.062 38.487 -0.009 0.000 1.193 42 N HN 0.887 nan 8.380 nan 0.000 0.500 43 T N -1.697 112.854 114.554 -0.005 0.000 2.802 43 T HA 0.170 4.524 4.350 0.007 0.000 0.305 43 T C 1.320 176.017 174.700 -0.004 0.000 1.053 43 T CA -0.455 61.645 62.100 0.001 0.000 1.058 43 T CB 0.917 69.781 68.868 -0.007 0.000 0.988 43 T HN 0.549 nan 8.240 nan 0.000 0.539 44 A N 1.607 124.428 122.820 0.001 0.000 1.930 44 A HA 0.488 4.812 4.320 0.007 0.000 0.217 44 A C 1.377 178.939 177.584 -0.038 0.000 1.175 44 A CA 1.146 53.176 52.037 -0.013 0.000 0.627 44 A CB -0.909 18.085 19.000 -0.011 0.000 0.815 44 A HN 1.617 nan 8.150 nan 0.000 0.443 45 A N -1.611 121.179 122.820 -0.051 0.000 2.581 45 A HA 0.641 4.965 4.320 0.007 0.000 0.290 45 A C -0.655 176.884 177.584 -0.075 0.000 1.119 45 A CA -0.154 51.840 52.037 -0.073 0.000 0.670 45 A CB 0.294 19.228 19.000 -0.110 0.000 1.280 45 A HN 0.893 nan 8.150 nan 0.000 0.425 46 I N -2.408 118.110 120.570 -0.087 0.000 2.797 46 I HA 0.842 5.016 4.170 0.007 0.000 0.307 46 I C -0.555 175.486 176.117 -0.128 0.000 1.033 46 I CA -0.851 60.389 61.300 -0.100 0.000 1.071 46 I CB 1.872 39.815 38.000 -0.095 0.000 1.255 46 I HN 0.693 nan 8.210 nan 0.000 0.445 47 C N 6.909 126.118 119.300 -0.152 0.000 2.397 47 C HA 0.828 5.292 4.460 0.007 0.000 0.325 47 C C -0.351 174.502 174.990 -0.229 0.000 1.201 47 C CA -0.368 58.533 59.018 -0.195 0.000 1.377 47 C CB -0.155 27.454 27.740 -0.217 0.000 2.038 47 C HN 0.825 nan 8.230 nan 0.000 0.457 48 I N 2.072 122.506 120.570 -0.227 0.000 3.191 48 I HA 0.601 4.775 4.170 0.007 0.000 0.313 48 I C -1.417 174.588 176.117 -0.186 0.000 1.193 48 I CA -1.007 60.172 61.300 -0.200 0.000 0.968 48 I CB 1.384 39.339 38.000 -0.076 0.000 1.262 48 I HN 0.448 nan 8.210 nan 0.000 0.456 49 Y N 2.270 122.595 120.300 0.042 0.000 2.457 49 Y HA 0.250 4.804 4.550 0.007 0.000 0.341 49 Y C -1.622 174.203 175.900 -0.125 0.000 1.240 49 Y CA -1.200 56.886 58.100 -0.024 0.000 1.437 49 Y CB -0.012 38.480 38.460 0.053 0.000 1.328 49 Y HN 0.422 nan 8.280 nan 0.000 0.588 50 P HA -0.217 nan 4.420 nan 0.000 0.216 50 P C 1.152 177.926 177.300 -0.876 0.000 1.150 50 P CA 2.129 65.055 63.100 -0.290 0.000 0.843 50 P CB 0.071 31.738 31.700 -0.054 0.000 0.787 51 R N -1.234 118.769 120.500 -0.829 0.000 2.241 51 R HA -0.048 4.296 4.340 0.007 0.000 0.224 51 R C 1.154 176.973 176.300 -0.803 0.000 1.101 51 R CA 1.308 56.802 56.100 -1.010 0.000 0.995 51 R CB -1.271 28.601 30.300 -0.714 0.000 0.870 51 R HN 0.162 nan 8.270 nan 0.000 0.463 52 F N 0.860 120.637 119.950 -0.289 0.000 2.765 52 F HA 0.302 4.833 4.527 0.007 0.000 0.302 52 F C 1.761 177.454 175.800 -0.177 0.000 1.111 52 F CA -0.583 57.311 58.000 -0.177 0.000 1.359 52 F CB -0.087 38.849 39.000 -0.107 0.000 1.097 52 F HN -0.122 nan 8.300 nan 0.000 0.577 53 I N 0.988 121.479 120.570 -0.132 0.000 2.179 53 I HA -0.215 3.959 4.170 0.007 0.000 0.242 53 I C -0.362 175.746 176.117 -0.015 0.000 1.088 53 I CA 1.434 62.693 61.300 -0.069 0.000 1.357 53 I CB -1.530 36.420 38.000 -0.082 0.000 1.051 53 I HN 0.022 nan 8.210 nan 0.000 0.409 54 P HA -0.181 nan 4.420 nan 0.000 0.215 54 P C 1.840 179.157 177.300 0.028 0.000 1.153 54 P CA 1.296 64.419 63.100 0.038 0.000 0.853 54 P CB 0.042 31.785 31.700 0.071 0.000 0.788 55 I N -0.357 120.234 120.570 0.035 0.000 2.315 55 I HA -0.142 4.033 4.170 0.007 0.000 0.248 55 I C 2.007 178.127 176.117 0.006 0.000 1.117 55 I CA 1.023 62.342 61.300 0.032 0.000 1.404 55 I CB -1.188 36.846 38.000 0.056 0.000 1.071 55 I HN -0.178 nan 8.210 nan 0.000 0.419 56 A N 0.234 123.055 122.820 0.002 0.000 1.902 56 A HA -0.247 4.077 4.320 0.007 0.000 0.217 56 A C 2.460 180.030 177.584 -0.024 0.000 1.181 56 A CA 1.887 53.906 52.037 -0.030 0.000 0.623 56 A CB -0.658 18.322 19.000 -0.033 0.000 0.818 56 A HN 0.403 nan 8.150 nan 0.000 0.443 57 R N 0.378 120.873 120.500 -0.008 0.000 2.083 57 R HA -0.154 4.191 4.340 0.007 0.000 0.237 57 R C 2.167 178.468 176.300 0.001 0.000 1.137 57 R CA 2.287 58.386 56.100 -0.003 0.000 0.951 57 R CB -0.458 29.846 30.300 0.007 0.000 0.851 57 R HN 0.572 nan 8.270 nan 0.000 0.434 58 K N -1.026 119.377 120.400 0.006 0.000 2.057 58 K HA -0.109 4.215 4.320 0.007 0.000 0.207 58 K C 1.614 178.220 176.600 0.011 0.000 1.049 58 K CA 1.952 58.245 56.287 0.010 0.000 0.931 58 K CB -0.144 32.365 32.500 0.014 0.000 0.714 58 K HN 0.237 nan 8.250 nan 0.000 0.440 59 T N 1.842 116.395 114.554 -0.003 0.000 2.708 59 T HA -0.098 4.257 4.350 0.007 0.000 0.266 59 T C 1.808 176.520 174.700 0.020 0.000 1.037 59 T CA 1.336 63.434 62.100 -0.002 0.000 1.146 59 T CB -0.145 68.674 68.868 -0.083 0.000 0.865 59 T HN 0.155 nan 8.240 nan 0.000 0.435 60 L N 0.711 121.933 121.223 -0.002 0.000 2.046 60 L HA -0.091 4.253 4.340 0.007 0.000 0.208 60 L C 2.738 179.618 176.870 0.017 0.000 1.077 60 L CA 1.349 56.194 54.840 0.008 0.000 0.747 60 L CB -0.474 41.579 42.059 -0.009 0.000 0.896 60 L HN 0.213 nan 8.230 nan 0.000 0.432 61 K N 0.499 120.907 120.400 0.013 0.000 2.057 61 K HA -0.186 4.138 4.320 0.007 0.000 0.206 61 K C 1.889 178.501 176.600 0.020 0.000 1.050 61 K CA 1.431 57.726 56.287 0.014 0.000 0.935 61 K CB 0.044 32.550 32.500 0.011 0.000 0.715 61 K HN 0.344 nan 8.250 nan 0.000 0.439 62 E N 0.382 120.599 120.200 0.029 0.000 2.204 62 E HA -0.201 4.154 4.350 0.007 0.000 0.194 62 E C 1.661 178.282 176.600 0.035 0.000 0.989 62 E CA 1.077 57.496 56.400 0.032 0.000 0.824 62 E CB 0.095 29.820 29.700 0.042 0.000 0.756 62 E HN 0.538 nan 8.360 nan 0.000 0.477 63 Q N -0.242 119.588 119.800 0.050 0.000 2.365 63 Q HA 0.126 4.470 4.340 0.007 0.000 0.203 63 Q C 0.841 176.853 176.000 0.021 0.000 0.929 63 Q CA 0.532 56.359 55.803 0.039 0.000 0.948 63 Q CB 0.451 29.237 28.738 0.080 0.000 1.043 63 Q HN 0.151 nan 8.270 nan 0.000 0.505 64 G N 1.304 110.114 108.800 0.016 0.000 2.147 64 G HA2 -0.287 3.677 3.960 0.007 0.000 0.244 64 G HA3 -0.287 3.677 3.960 0.007 0.000 0.244 64 G C 0.274 175.178 174.900 0.007 0.000 1.005 64 G CA 0.547 45.651 45.100 0.008 0.000 0.713 64 G HN 0.638 nan 8.290 nan 0.000 0.515 65 T N -2.276 112.284 114.554 0.010 0.000 3.532 65 T HA 0.635 4.989 4.350 0.007 0.000 0.241 65 T C -0.960 173.741 174.700 0.001 0.000 1.238 65 T CA -0.505 61.597 62.100 0.005 0.000 1.405 65 T CB 1.933 70.805 68.868 0.007 0.000 0.971 65 T HN 0.123 nan 8.240 nan 0.000 0.640 66 P HA -0.064 nan 4.420 nan 0.000 0.233 66 P C 1.197 178.493 177.300 -0.006 0.000 1.167 66 P CA 0.743 63.842 63.100 -0.002 0.000 0.770 66 P CB 0.325 32.025 31.700 0.000 0.000 0.837 67 E N 0.510 120.706 120.200 -0.006 0.000 2.481 67 E HA -0.013 4.341 4.350 0.007 0.000 0.195 67 E C 0.750 177.341 176.600 -0.014 0.000 1.047 67 E CA -0.127 56.267 56.400 -0.009 0.000 0.867 67 E CB -0.689 29.007 29.700 -0.007 0.000 0.858 67 E HN 0.321 nan 8.360 nan 0.000 0.513 68 I N 3.145 123.706 120.570 -0.015 0.000 2.581 68 I HA 0.026 4.200 4.170 0.007 0.000 0.285 68 I C 0.676 176.774 176.117 -0.031 0.000 1.129 68 I CA -0.038 61.248 61.300 -0.023 0.000 1.397 68 I CB 0.265 38.252 38.000 -0.022 0.000 1.399 68 I HN -0.166 nan 8.210 nan 0.000 0.537 69 R N 6.431 126.906 120.500 -0.041 0.000 2.615 69 R HA 0.521 4.865 4.340 0.007 0.000 0.270 69 R C -0.554 175.709 176.300 -0.061 0.000 1.081 69 R CA -0.354 55.716 56.100 -0.050 0.000 1.154 69 R CB 0.747 31.010 30.300 -0.061 0.000 1.063 69 R HN 0.529 nan 8.270 nan 0.000 0.519 70 I N 1.795 122.330 120.570 -0.059 0.000 2.354 70 I HA 0.337 4.511 4.170 0.007 0.000 0.286 70 I C -0.092 175.976 176.117 -0.083 0.000 1.007 70 I CA -0.556 60.703 61.300 -0.068 0.000 1.167 70 I CB 1.662 39.633 38.000 -0.049 0.000 1.320 70 I HN 0.631 nan 8.210 nan 0.000 0.458 71 A N 4.602 127.354 122.820 -0.113 0.000 2.294 71 A HA 0.873 5.198 4.320 0.007 0.000 0.330 71 A C -0.156 177.342 177.584 -0.145 0.000 1.133 71 A CA -0.327 51.627 52.037 -0.137 0.000 0.836 71 A CB 1.737 20.628 19.000 -0.182 0.000 1.190 71 A HN 0.610 nan 8.150 nan 0.000 0.492 72 T N -1.067 113.400 114.554 -0.146 0.000 2.681 72 T HA 0.624 4.979 4.350 0.007 0.000 0.296 72 T C -1.306 173.278 174.700 -0.193 0.000 1.157 72 T CA 0.288 62.288 62.100 -0.167 0.000 1.025 72 T CB 1.245 70.054 68.868 -0.098 0.000 1.441 72 T HN 1.732 nan 8.240 nan 0.000 0.504 73 V N 0.767 120.544 119.914 -0.229 0.000 2.735 73 V HA 0.991 5.115 4.120 0.007 0.000 0.310 73 V C -0.353 175.705 176.094 -0.060 0.000 1.061 73 V CA -0.441 61.707 62.300 -0.253 0.000 0.913 73 V CB 1.145 32.497 31.823 -0.785 0.000 1.005 73 V HN 1.200 nan 8.190 nan 0.000 0.428 74 T N -0.515 114.060 114.554 0.034 0.000 2.883 74 T HA 0.590 4.944 4.350 0.007 0.000 0.296 74 T C 0.113 174.876 174.700 0.104 0.000 1.117 74 T CA -0.045 62.108 62.100 0.088 0.000 1.006 74 T CB 1.461 70.366 68.868 0.061 0.000 1.191 74 T HN 1.576 nan 8.240 nan 0.000 0.508 75 N N -0.626 118.117 118.700 0.073 0.000 2.708 75 N HA -0.177 4.567 4.740 0.007 0.000 0.249 75 N C -1.041 174.196 175.510 -0.456 0.000 1.097 75 N CA 0.650 53.667 53.050 -0.056 0.000 0.710 75 N CB -1.556 36.933 38.487 0.003 0.000 1.032 75 N HN 0.689 nan 8.380 nan 0.000 0.551 76 F N 0.130 119.792 119.950 -0.480 0.000 2.508 76 F HA 0.634 5.166 4.527 0.008 0.000 0.325 76 F C -1.656 174.049 175.800 -0.160 0.000 1.090 76 F CA -1.953 55.873 58.000 -0.291 0.000 0.945 76 F CB 1.663 40.646 39.000 -0.028 0.000 1.156 76 F HN -0.119 nan 8.300 nan 0.000 0.463 77 P HA -0.024 nan 4.420 nan 0.000 0.255 77 P C 0.911 177.977 177.300 -0.391 0.000 1.248 77 P CA 0.830 63.334 63.100 -0.994 0.000 0.807 77 P CB -0.271 30.880 31.700 -0.915 0.000 1.150 78 H N -0.702 118.312 119.070 -0.094 0.000 2.462 78 H HA 0.090 4.650 4.556 0.006 0.000 0.292 78 H C 1.262 176.555 175.328 -0.058 0.000 1.049 78 H CA 0.977 56.999 56.048 -0.042 0.000 1.334 78 H CB -1.116 28.621 29.762 -0.042 0.000 1.404 78 H HN 0.166 nan 8.280 nan 0.000 0.544 79 G N 1.831 110.574 108.800 -0.095 0.000 2.246 79 G HA2 -0.292 3.672 3.960 0.007 0.000 0.273 79 G HA3 -0.292 3.672 3.960 0.007 0.000 0.273 79 G C -0.407 174.457 174.900 -0.060 0.000 1.055 79 G CA 0.211 45.281 45.100 -0.051 0.000 0.851 79 G HN 0.458 nan 8.290 nan 0.000 0.500 80 N N 0.549 119.335 118.700 0.142 0.000 2.371 80 N HA 0.313 5.057 4.740 0.007 0.000 0.243 80 N C 1.008 176.509 175.510 -0.015 0.000 1.287 80 N CA 0.310 53.389 53.050 0.049 0.000 0.911 80 N CB 0.488 39.012 38.487 0.061 0.000 1.142 80 N HN 0.492 nan 8.380 nan 0.000 0.451 81 D N -1.707 118.662 120.400 -0.052 0.000 2.427 81 D HA -0.022 4.622 4.640 0.007 0.000 0.224 81 D C -0.526 175.747 176.300 -0.045 0.000 1.157 81 D CA -0.190 53.768 54.000 -0.069 0.000 0.828 81 D CB -0.329 40.423 40.800 -0.080 0.000 0.974 81 D HN 0.229 nan 8.370 nan 0.000 0.498 82 D N 0.994 121.380 120.400 -0.023 0.000 2.411 82 D HA 0.134 4.778 4.640 0.007 0.000 0.225 82 D C 1.298 177.593 176.300 -0.008 0.000 1.156 82 D CA -0.425 53.566 54.000 -0.016 0.000 0.874 82 D CB 0.675 41.467 40.800 -0.014 0.000 1.034 82 D HN 0.081 nan 8.370 nan 0.000 0.502 83 I N 2.486 123.045 120.570 -0.017 0.000 2.252 83 I HA -0.234 3.941 4.170 0.007 0.000 0.245 83 I C 1.657 177.770 176.117 -0.006 0.000 1.102 83 I CA 0.646 61.936 61.300 -0.017 0.000 1.385 83 I CB 0.072 38.059 38.000 -0.021 0.000 1.064 83 I HN 0.297 nan 8.210 nan 0.000 0.414 84 D N 1.121 121.518 120.400 -0.005 0.000 2.123 84 D HA -0.162 4.482 4.640 0.007 0.000 0.196 84 D C 2.273 178.576 176.300 0.004 0.000 0.992 84 D CA 1.459 55.457 54.000 -0.003 0.000 0.833 84 D CB -0.201 40.596 40.800 -0.005 0.000 0.954 84 D HN 0.350 nan 8.370 nan 0.000 0.455 85 I N 1.065 121.642 120.570 0.011 0.000 2.202 85 I HA -0.234 3.940 4.170 0.007 0.000 0.242 85 I C 2.508 178.651 176.117 0.043 0.000 1.091 85 I CA 0.957 62.273 61.300 0.026 0.000 1.368 85 I CB -0.244 37.774 38.000 0.031 0.000 1.058 85 I HN -0.077 nan 8.210 nan 0.000 0.410 86 A N 0.729 123.575 122.820 0.044 0.000 1.908 86 A HA -0.234 4.091 4.320 0.007 0.000 0.218 86 A C 2.250 179.851 177.584 0.028 0.000 1.181 86 A CA 1.639 53.704 52.037 0.046 0.000 0.627 86 A CB -0.796 18.221 19.000 0.028 0.000 0.818 86 A HN 0.389 nan 8.150 nan 0.000 0.445 87 L N -0.378 120.853 121.223 0.013 0.000 2.056 87 L HA 0.010 4.354 4.340 0.007 0.000 0.207 87 L C 2.664 179.538 176.870 0.007 0.000 1.078 87 L CA 2.108 56.951 54.840 0.005 0.000 0.749 87 L CB -0.836 41.221 42.059 -0.004 0.000 0.901 87 L HN 0.333 nan 8.230 nan 0.000 0.433 88 A N -0.697 122.128 122.820 0.008 0.000 1.902 88 A HA -0.230 4.094 4.320 0.007 0.000 0.217 88 A C 2.147 179.738 177.584 0.012 0.000 1.181 88 A CA 1.852 53.891 52.037 0.004 0.000 0.623 88 A CB -0.633 18.368 19.000 0.002 0.000 0.818 88 A HN 0.617 nan 8.150 nan 0.000 0.443 89 E N -0.903 119.317 120.200 0.033 0.000 2.077 89 E HA -0.131 4.223 4.350 0.007 0.000 0.193 89 E C 2.056 178.686 176.600 0.050 0.000 0.989 89 E CA 1.574 58.006 56.400 0.053 0.000 0.800 89 E CB -0.334 29.413 29.700 0.078 0.000 0.746 89 E HN 0.596 nan 8.360 nan 0.000 0.452 90 T N 0.900 115.475 114.554 0.035 0.000 2.777 90 T HA -0.115 4.239 4.350 0.007 0.000 0.266 90 T C 1.798 176.509 174.700 0.017 0.000 1.040 90 T CA 0.995 63.111 62.100 0.026 0.000 1.141 90 T CB -0.121 68.756 68.868 0.015 0.000 0.868 90 T HN 0.126 nan 8.240 nan 0.000 0.444 91 R N 1.056 121.558 120.500 0.004 0.000 2.096 91 R HA 0.008 4.352 4.340 0.007 0.000 0.235 91 R C 2.794 179.079 176.300 -0.024 0.000 1.127 91 R CA 1.307 57.401 56.100 -0.011 0.000 0.968 91 R CB -0.469 29.820 30.300 -0.019 0.000 0.861 91 R HN 0.357 nan 8.270 nan 0.000 0.440 92 A N 1.401 124.206 122.820 -0.024 0.000 1.898 92 A HA -0.078 4.246 4.320 0.007 0.000 0.216 92 A C 2.418 180.014 177.584 0.021 0.000 1.181 92 A CA 1.538 53.529 52.037 -0.075 0.000 0.620 92 A CB -0.635 18.330 19.000 -0.058 0.000 0.819 92 A HN 0.381 nan 8.150 nan 0.000 0.442 93 A N 0.116 123.010 122.820 0.123 0.000 1.883 93 A HA -0.156 4.169 4.320 0.007 0.000 0.217 93 A C 2.122 179.778 177.584 0.120 0.000 1.186 93 A CA 1.692 53.836 52.037 0.180 0.000 0.624 93 A CB -0.684 18.372 19.000 0.093 0.000 0.822 93 A HN 0.513 nan 8.150 nan 0.000 0.444 94 I N -0.325 120.275 120.570 0.050 0.000 2.179 94 I HA -0.298 3.876 4.170 0.007 0.000 0.242 94 I C 2.962 179.091 176.117 0.020 0.000 1.088 94 I CA 1.168 62.484 61.300 0.026 0.000 1.357 94 I CB -0.340 37.663 38.000 0.005 0.000 1.051 94 I HN 0.362 nan 8.210 nan 0.000 0.409 95 A N -0.095 122.714 122.820 -0.019 0.000 1.933 95 A HA -0.228 4.096 4.320 0.007 0.000 0.218 95 A C 2.131 179.694 177.584 -0.036 0.000 1.175 95 A CA 1.402 53.401 52.037 -0.063 0.000 0.628 95 A CB -0.940 17.975 19.000 -0.141 0.000 0.814 95 A HN 0.403 nan 8.150 nan 0.000 0.444 96 Y N -0.753 119.534 120.300 -0.021 0.000 2.333 96 Y HA 0.123 4.677 4.550 0.007 0.000 0.290 96 Y C 2.033 177.923 175.900 -0.017 0.000 1.144 96 Y CA 1.041 59.128 58.100 -0.022 0.000 1.228 96 Y CB -0.147 38.297 38.460 -0.026 0.000 0.985 96 Y HN 0.495 nan 8.280 nan 0.000 0.542 97 G N -1.482 107.400 108.800 0.138 0.000 2.151 97 G HA2 -0.013 3.951 3.960 0.007 0.000 0.140 97 G HA3 -0.013 3.951 3.960 0.007 0.000 0.140 97 G C 0.137 175.064 174.900 0.045 0.000 1.020 97 G CA -0.407 44.735 45.100 0.070 0.000 0.688 97 G HN 0.527 nan 8.290 nan 0.000 0.500 98 A N 0.204 123.052 122.820 0.048 0.000 2.531 98 A HA 0.480 4.804 4.320 0.007 0.000 0.236 98 A C 1.229 178.810 177.584 -0.005 0.000 1.062 98 A CA 1.037 53.081 52.037 0.011 0.000 0.760 98 A CB 0.321 19.326 19.000 0.008 0.000 0.995 98 A HN 0.207 nan 8.150 nan 0.000 0.501 99 D N 0.694 121.079 120.400 -0.023 0.000 2.271 99 D HA 0.050 4.694 4.640 0.007 0.000 0.206 99 D C 0.109 176.385 176.300 -0.039 0.000 0.967 99 D CA 1.180 55.163 54.000 -0.029 0.000 0.867 99 D CB 0.359 41.137 40.800 -0.037 0.000 0.960 99 D HN 0.782 nan 8.370 nan 0.000 0.509 100 E N -0.099 120.067 120.200 -0.056 0.000 2.343 100 E HA 0.471 4.825 4.350 0.007 0.000 0.278 100 E C -1.281 175.275 176.600 -0.074 0.000 0.910 100 E CA -0.609 55.747 56.400 -0.074 0.000 0.757 100 E CB 3.362 32.987 29.700 -0.126 0.000 1.218 100 E HN -0.273 nan 8.360 nan 0.000 0.435 101 V N 2.015 121.893 119.914 -0.060 0.000 2.487 101 V HA 0.282 4.406 4.120 0.007 0.000 0.298 101 V C -1.175 174.884 176.094 -0.058 0.000 1.028 101 V CA -0.854 61.415 62.300 -0.051 0.000 0.860 101 V CB 1.866 33.678 31.823 -0.018 0.000 0.991 101 V HN 0.625 nan 8.190 nan 0.000 0.427 102 D N 3.354 123.710 120.400 -0.074 0.000 2.454 102 D HA 0.388 5.032 4.640 0.007 0.000 0.225 102 D C -0.403 175.902 176.300 0.007 0.000 1.081 102 D CA 0.041 54.007 54.000 -0.057 0.000 0.864 102 D CB 1.850 42.584 40.800 -0.110 0.000 1.040 102 D HN 0.284 nan 8.370 nan 0.000 0.517 103 V N 2.848 122.789 119.914 0.045 0.000 2.539 103 V HA 0.329 4.453 4.120 0.007 0.000 0.292 103 V C -0.300 175.870 176.094 0.127 0.000 1.045 103 V CA -0.556 61.791 62.300 0.078 0.000 0.945 103 V CB 1.752 33.609 31.823 0.058 0.000 0.993 103 V HN 0.261 nan 8.190 nan 0.000 0.464 104 V N 7.470 127.467 119.914 0.139 0.000 2.455 104 V HA 0.217 4.341 4.120 0.007 0.000 0.273 104 V C 0.162 176.372 176.094 0.193 0.000 1.045 104 V CA -0.293 62.112 62.300 0.175 0.000 0.976 104 V CB 0.704 32.599 31.823 0.120 0.000 0.993 104 V HN 0.754 nan 8.190 nan 0.000 0.475 105 F N 8.473 128.496 119.950 0.122 0.000 2.553 105 F HA 0.268 4.798 4.527 0.006 0.000 0.356 105 F C -1.522 174.355 175.800 0.128 0.000 1.142 105 F CA -1.658 56.414 58.000 0.122 0.000 1.322 105 F CB 0.820 39.905 39.000 0.142 0.000 1.126 105 F HN 0.357 nan 8.300 nan 0.000 0.599 106 P HA 0.017 nan 4.420 nan 0.000 0.244 106 P C -0.458 176.818 177.300 -0.041 0.000 1.769 106 P CA 0.126 63.073 63.100 -0.256 0.000 1.102 106 P CB -0.777 30.727 31.700 -0.325 0.000 1.937 107 Y N 1.988 122.443 120.300 0.258 0.000 2.263 107 Y HA -0.005 4.548 4.550 0.005 0.000 0.292 107 Y C 2.174 178.180 175.900 0.177 0.000 1.130 107 Y CA 0.572 58.871 58.100 0.332 0.000 1.179 107 Y CB -1.084 37.528 38.460 0.253 0.000 0.998 107 Y HN -0.054 nan 8.280 nan 0.000 0.532 108 R N 0.880 121.225 120.500 -0.258 0.000 2.092 108 R HA -0.056 4.288 4.340 0.007 0.000 0.231 108 R C 2.589 178.885 176.300 -0.007 0.000 1.119 108 R CA 1.103 57.154 56.100 -0.082 0.000 0.970 108 R CB -0.532 29.653 30.300 -0.193 0.000 0.864 108 R HN 0.537 nan 8.270 nan 0.000 0.440 109 A N 1.253 124.051 122.820 -0.036 0.000 1.902 109 A HA -0.156 4.168 4.320 0.007 0.000 0.217 109 A C 2.072 179.692 177.584 0.059 0.000 1.181 109 A CA 1.010 53.044 52.037 -0.006 0.000 0.623 109 A CB -0.431 18.540 19.000 -0.048 0.000 0.818 109 A HN 0.239 nan 8.150 nan 0.000 0.443 110 L N -0.500 120.806 121.223 0.140 0.000 2.046 110 L HA -0.140 4.204 4.340 0.007 0.000 0.208 110 L C 2.450 179.408 176.870 0.146 0.000 1.077 110 L CA 2.227 57.187 54.840 0.199 0.000 0.747 110 L CB -0.487 41.799 42.059 0.378 0.000 0.896 110 L HN 0.444 nan 8.230 nan 0.000 0.432 111 M N -0.875 118.814 119.600 0.148 0.000 2.279 111 M HA -0.131 4.353 4.480 0.007 0.000 0.264 111 M C 1.844 178.191 176.300 0.078 0.000 1.062 111 M CA 1.599 56.968 55.300 0.115 0.000 1.099 111 M CB -0.463 32.217 32.600 0.133 0.000 1.394 111 M HN 0.423 nan 8.290 nan 0.000 0.426 112 A N -0.417 122.442 122.820 0.064 0.000 2.302 112 A HA 0.457 4.781 4.320 0.007 0.000 0.219 112 A C 1.547 179.155 177.584 0.041 0.000 1.243 112 A CA 0.605 52.668 52.037 0.043 0.000 0.856 112 A CB -0.708 18.308 19.000 0.027 0.000 0.893 112 A HN 0.646 nan 8.150 nan 0.000 0.491 113 G N -0.496 108.336 108.800 0.054 0.000 2.176 113 G HA2 -0.235 3.729 3.960 0.007 0.000 0.232 113 G HA3 -0.235 3.729 3.960 0.007 0.000 0.232 113 G C 0.009 174.939 174.900 0.050 0.000 0.986 113 G CA 0.122 45.251 45.100 0.049 0.000 0.643 113 G HN 0.592 nan 8.290 nan 0.000 0.522 114 N N 1.023 119.755 118.700 0.054 0.000 2.589 114 N HA 0.392 5.137 4.740 0.007 0.000 0.232 114 N C 1.101 176.656 175.510 0.075 0.000 1.015 114 N CA -0.162 52.916 53.050 0.046 0.000 0.931 114 N CB 0.701 39.202 38.487 0.024 0.000 1.150 114 N HN 0.507 nan 8.380 nan 0.000 0.512 115 E N 1.419 121.672 120.200 0.087 0.000 2.230 115 E HA -0.136 4.218 4.350 0.007 0.000 0.192 115 E C 0.872 177.550 176.600 0.131 0.000 0.987 115 E CA 0.479 56.959 56.400 0.134 0.000 0.841 115 E CB 0.372 30.140 29.700 0.113 0.000 0.783 115 E HN 0.532 nan 8.360 nan 0.000 0.481 116 Q N 0.950 120.799 119.800 0.080 0.000 2.083 116 Q HA -0.092 4.252 4.340 0.007 0.000 0.198 116 Q C 2.083 178.145 176.000 0.102 0.000 0.969 116 Q CA 0.923 56.779 55.803 0.088 0.000 0.838 116 Q CB -0.224 28.540 28.738 0.042 0.000 0.900 116 Q HN 0.167 nan 8.270 nan 0.000 0.436 117 V N -0.137 119.798 119.914 0.034 0.000 2.407 117 V HA -0.128 3.996 4.120 0.007 0.000 0.248 117 V C 1.864 177.900 176.094 -0.096 0.000 1.055 117 V CA 2.244 64.531 62.300 -0.021 0.000 1.049 117 V CB -0.803 30.989 31.823 -0.052 0.000 0.662 117 V HN 0.566 nan 8.190 nan 0.000 0.455 118 G N -1.298 107.398 108.800 -0.174 0.000 2.408 118 G HA2 -0.304 3.660 3.960 0.007 0.000 0.217 118 G HA3 -0.304 3.660 3.960 0.007 0.000 0.217 118 G C 1.525 176.378 174.900 -0.079 0.000 1.150 118 G CA 0.974 45.784 45.100 -0.483 0.000 0.776 118 G HN 0.557 nan 8.290 nan 0.000 0.542 119 F N 2.048 122.006 119.950 0.013 0.000 2.069 119 F HA -0.104 4.427 4.527 0.007 0.000 0.298 119 F C 2.271 178.081 175.800 0.017 0.000 1.113 119 F CA 2.080 60.116 58.000 0.060 0.000 1.214 119 F CB -0.021 39.017 39.000 0.064 0.000 0.978 119 F HN 0.085 nan 8.300 nan 0.000 0.474 120 D N 0.441 120.932 120.400 0.151 0.000 2.144 120 D HA -0.183 4.462 4.640 0.007 0.000 0.199 120 D C 2.333 178.591 176.300 -0.069 0.000 0.984 120 D CA 1.348 55.380 54.000 0.053 0.000 0.834 120 D CB -0.639 40.218 40.800 0.095 0.000 0.955 120 D HN 0.401 nan 8.370 nan 0.000 0.465 121 L N 0.407 121.578 121.223 -0.087 0.000 2.027 121 L HA -0.151 4.193 4.340 0.007 0.000 0.206 121 L C 2.251 179.062 176.870 -0.099 0.000 1.074 121 L CA 0.933 55.715 54.840 -0.096 0.000 0.745 121 L CB -0.078 41.902 42.059 -0.131 0.000 0.898 121 L HN -0.138 nan 8.230 nan 0.000 0.433 122 V N 0.196 120.040 119.914 -0.117 0.000 2.343 122 V HA -0.329 3.795 4.120 0.007 0.000 0.247 122 V C 2.562 178.568 176.094 -0.146 0.000 1.051 122 V CA 2.239 64.487 62.300 -0.086 0.000 1.036 122 V CB -0.660 31.151 31.823 -0.020 0.000 0.654 122 V HN 0.485 nan 8.190 nan 0.000 0.451 123 K N 0.275 120.506 120.400 -0.281 0.000 2.057 123 K HA -0.170 4.154 4.320 0.007 0.000 0.207 123 K C 2.194 178.712 176.600 -0.136 0.000 1.049 123 K CA 1.543 57.660 56.287 -0.284 0.000 0.931 123 K CB -0.356 31.870 32.500 -0.456 0.000 0.714 123 K HN 0.421 nan 8.250 nan 0.000 0.440 124 A N 0.596 123.356 122.820 -0.100 0.000 1.902 124 A HA -0.176 4.148 4.320 0.007 0.000 0.217 124 A C 2.390 179.949 177.584 -0.041 0.000 1.181 124 A CA 1.704 53.710 52.037 -0.053 0.000 0.623 124 A CB -0.967 18.010 19.000 -0.037 0.000 0.818 124 A HN 0.569 nan 8.150 nan 0.000 0.443 125 C N -0.945 118.330 119.300 -0.042 0.000 2.457 125 C HA 0.006 4.470 4.460 0.007 0.000 0.278 125 C C 2.668 177.644 174.990 -0.023 0.000 1.309 125 C CA 1.343 60.347 59.018 -0.023 0.000 1.735 125 C CB -0.758 26.974 27.740 -0.013 0.000 1.992 125 C HN 0.708 nan 8.230 nan 0.000 0.493 126 K N 1.767 122.145 120.400 -0.037 0.000 2.057 126 K HA -0.136 4.188 4.320 0.007 0.000 0.207 126 K C 1.773 178.358 176.600 -0.025 0.000 1.049 126 K CA 1.672 57.941 56.287 -0.030 0.000 0.931 126 K CB -0.429 32.043 32.500 -0.045 0.000 0.714 126 K HN 0.543 nan 8.250 nan 0.000 0.440 127 E N -0.366 119.816 120.200 -0.031 0.000 2.077 127 E HA -0.187 4.167 4.350 0.007 0.000 0.193 127 E C 1.956 178.548 176.600 -0.014 0.000 0.989 127 E CA 1.167 57.554 56.400 -0.020 0.000 0.800 127 E CB -0.224 29.464 29.700 -0.020 0.000 0.746 127 E HN 0.460 nan 8.360 nan 0.000 0.452 128 A N 0.755 123.567 122.820 -0.014 0.000 1.877 128 A HA -0.197 4.128 4.320 0.007 0.000 0.216 128 A C 2.450 180.029 177.584 -0.008 0.000 1.186 128 A CA 1.281 53.312 52.037 -0.010 0.000 0.620 128 A CB -0.860 18.134 19.000 -0.010 0.000 0.822 128 A HN 0.361 nan 8.150 nan 0.000 0.443 129 C N -1.071 118.224 119.300 -0.008 0.000 2.432 129 C HA 0.077 4.541 4.460 0.007 0.000 0.277 129 C C 3.336 178.322 174.990 -0.005 0.000 1.249 129 C CA 0.778 59.792 59.018 -0.005 0.000 1.725 129 C CB -1.328 26.410 27.740 -0.004 0.000 2.028 129 C HN 0.701 nan 8.230 nan 0.000 0.477 130 A N 0.453 123.270 122.820 -0.006 0.000 1.972 130 A HA 0.058 4.382 4.320 0.007 0.000 0.219 130 A C 2.314 179.896 177.584 -0.004 0.000 1.169 130 A CA 1.974 54.009 52.037 -0.004 0.000 0.635 130 A CB -0.763 18.234 19.000 -0.004 0.000 0.810 130 A HN 0.595 nan 8.150 nan 0.000 0.446 131 A N -0.663 122.154 122.820 -0.005 0.000 2.015 131 A HA 0.288 4.612 4.320 0.007 0.000 0.219 131 A C 2.090 179.671 177.584 -0.004 0.000 1.163 131 A CA 1.645 53.679 52.037 -0.004 0.000 0.646 131 A CB -0.514 18.483 19.000 -0.005 0.000 0.806 131 A HN 1.080 nan 8.150 nan 0.000 0.448 132 A N -1.007 121.810 122.820 -0.005 0.000 2.387 132 A HA 0.295 4.619 4.320 0.007 0.000 0.234 132 A C 0.560 178.142 177.584 -0.004 0.000 1.253 132 A CA 0.201 52.236 52.037 -0.004 0.000 0.894 132 A CB -0.270 18.727 19.000 -0.005 0.000 0.963 132 A HN 0.446 nan 8.150 nan 0.000 0.508 133 N N -0.607 118.091 118.700 -0.004 0.000 2.740 133 N HA -0.127 4.617 4.740 0.007 0.000 0.248 133 N C -0.569 174.938 175.510 -0.005 0.000 1.062 133 N CA 1.045 54.092 53.050 -0.004 0.000 0.704 133 N CB -1.520 36.965 38.487 -0.004 0.000 0.968 133 N HN 0.261 nan 8.380 nan 0.000 0.547 134 V N 1.132 121.043 119.914 -0.005 0.000 2.513 134 V HA 0.408 4.532 4.120 0.007 0.000 0.299 134 V C 0.917 177.008 176.094 -0.005 0.000 1.035 134 V CA -0.763 61.532 62.300 -0.008 0.000 0.889 134 V CB 2.364 34.183 31.823 -0.007 0.000 0.988 134 V HN 0.128 nan 8.190 nan 0.000 0.440 135 L N 4.501 125.720 121.223 -0.007 0.000 2.397 135 L HA 0.409 4.753 4.340 0.007 0.000 0.271 135 L C -0.447 176.426 176.870 0.005 0.000 1.148 135 L CA -0.360 54.486 54.840 0.010 0.000 0.825 135 L CB 1.258 43.332 42.059 0.024 0.000 1.117 135 L HN 0.466 nan 8.230 nan 0.000 0.456 136 L N 4.370 125.611 121.223 0.029 0.000 2.298 136 L HA 0.376 4.720 4.340 0.007 0.000 0.284 136 L C -0.520 176.387 176.870 0.062 0.000 1.013 136 L CA -0.160 54.695 54.840 0.025 0.000 0.824 136 L CB 0.959 43.031 42.059 0.022 0.000 1.221 136 L HN 0.428 nan 8.230 nan 0.000 0.418 137 K N 4.203 124.616 120.400 0.022 0.000 2.123 137 K HA 0.684 5.008 4.320 0.007 0.000 0.259 137 K C -1.275 175.356 176.600 0.053 0.000 0.960 137 K CA -0.933 55.380 56.287 0.044 0.000 0.872 137 K CB 2.388 34.829 32.500 -0.097 0.000 1.079 137 K HN 0.345 nan 8.250 nan 0.000 0.440 138 V N 3.900 123.867 119.914 0.087 0.000 2.444 138 V HA 0.317 4.441 4.120 0.007 0.000 0.294 138 V C -0.236 175.918 176.094 0.100 0.000 1.022 138 V CA -0.816 61.553 62.300 0.115 0.000 0.850 138 V CB 1.276 33.194 31.823 0.158 0.000 0.992 138 V HN 0.629 nan 8.190 nan 0.000 0.426 139 I N 6.163 126.802 120.570 0.116 0.000 2.337 139 I HA 0.267 4.441 4.170 0.007 0.000 0.291 139 I C 1.301 177.496 176.117 0.129 0.000 1.046 139 I CA -0.030 61.326 61.300 0.094 0.000 1.324 139 I CB 1.087 39.155 38.000 0.113 0.000 1.409 139 I HN 0.733 nan 8.210 nan 0.000 0.494 140 I N 1.773 122.368 120.570 0.042 0.000 3.427 140 I HA 0.248 4.422 4.170 0.007 0.000 0.288 140 I C 0.484 176.557 176.117 -0.074 0.000 1.249 140 I CA 0.102 61.395 61.300 -0.011 0.000 1.421 140 I CB 0.011 37.909 38.000 -0.171 0.000 1.086 140 I HN 0.619 nan 8.210 nan 0.000 0.448 141 E N 2.274 122.388 120.200 -0.143 0.000 2.266 141 E HA -0.188 4.166 4.350 0.007 0.000 0.209 141 E C 1.047 177.477 176.600 -0.284 0.000 1.286 141 E CA 0.744 56.947 56.400 -0.327 0.000 0.677 141 E CB -1.498 27.703 29.700 -0.832 0.000 1.173 141 E HN 0.779 nan 8.360 nan 0.000 0.384 142 T N -2.880 111.595 114.554 -0.132 0.000 2.778 142 T HA -0.178 4.176 4.350 0.007 0.000 0.269 142 T C 1.897 176.552 174.700 -0.075 0.000 1.050 142 T CA 1.346 63.401 62.100 -0.074 0.000 1.137 142 T CB -0.308 68.558 68.868 -0.003 0.000 0.860 142 T HN 0.449 nan 8.240 nan 0.000 0.468 143 G N 0.844 109.593 108.800 -0.086 0.000 2.471 143 G HA2 -0.078 3.886 3.960 0.007 0.000 0.219 143 G HA3 -0.078 3.886 3.960 0.007 0.000 0.219 143 G C 1.676 176.531 174.900 -0.075 0.000 1.125 143 G CA 0.347 45.411 45.100 -0.059 0.000 0.775 143 G HN 0.463 nan 8.290 nan 0.000 0.548 144 E N 0.137 120.242 120.200 -0.158 0.000 2.166 144 E HA 0.132 4.486 4.350 0.007 0.000 0.192 144 E C 2.685 179.259 176.600 -0.043 0.000 0.967 144 E CA -0.033 56.300 56.400 -0.112 0.000 0.840 144 E CB -0.181 29.384 29.700 -0.226 0.000 0.795 144 E HN 0.392 nan 8.360 nan 0.000 0.470 145 L N 0.774 121.950 121.223 -0.079 0.000 2.046 145 L HA -0.212 4.132 4.340 0.007 0.000 0.208 145 L C 1.558 178.436 176.870 0.013 0.000 1.077 145 L CA 1.412 56.255 54.840 0.005 0.000 0.747 145 L CB -0.329 41.722 42.059 -0.013 0.000 0.896 145 L HN 0.122 nan 8.230 nan 0.000 0.432 146 K N -1.665 118.732 120.400 -0.005 0.000 7.382 146 K HA -0.239 4.085 4.320 0.007 0.000 0.476 146 K C 0.140 176.745 176.600 0.008 0.000 0.371 146 K CA 2.084 58.373 56.287 0.004 0.000 1.942 146 K CB -1.342 31.166 32.500 0.013 0.000 0.717 146 K HN 0.305 nan 8.250 nan 0.000 0.835 147 D N 0.987 121.395 120.400 0.014 0.000 2.389 147 D HA 0.007 4.651 4.640 0.007 0.000 0.247 147 D C 1.059 177.363 176.300 0.007 0.000 1.128 147 D CA 0.239 54.246 54.000 0.013 0.000 0.884 147 D CB 1.421 42.232 40.800 0.018 0.000 1.194 147 D HN 0.295 nan 8.370 nan 0.000 0.441 148 E N 2.205 122.407 120.200 0.004 0.000 2.070 148 E HA -0.274 4.080 4.350 0.007 0.000 0.197 148 E C 1.661 178.260 176.600 -0.001 0.000 1.004 148 E CA 1.453 57.852 56.400 -0.002 0.000 0.805 148 E CB 0.108 29.805 29.700 -0.005 0.000 0.744 148 E HN 0.528 nan 8.360 nan 0.000 0.451 149 A N 0.805 123.628 122.820 0.004 0.000 1.933 149 A HA -0.144 4.180 4.320 0.007 0.000 0.218 149 A C 2.209 179.798 177.584 0.009 0.000 1.175 149 A CA 1.204 53.245 52.037 0.006 0.000 0.628 149 A CB -0.556 18.451 19.000 0.011 0.000 0.814 149 A HN 0.341 nan 8.150 nan 0.000 0.444 150 L N -0.758 120.473 121.223 0.013 0.000 2.109 150 L HA -0.095 4.249 4.340 0.007 0.000 0.207 150 L C 2.404 179.267 176.870 -0.012 0.000 1.086 150 L CA 0.820 55.671 54.840 0.017 0.000 0.760 150 L CB -0.388 41.693 42.059 0.037 0.000 0.910 150 L HN 0.373 nan 8.230 nan 0.000 0.437 151 I N -0.462 120.098 120.570 -0.016 0.000 2.179 151 I HA -0.309 3.865 4.170 0.007 0.000 0.242 151 I C 2.733 178.826 176.117 -0.041 0.000 1.088 151 I CA 1.319 62.599 61.300 -0.034 0.000 1.357 151 I CB -0.309 37.682 38.000 -0.016 0.000 1.051 151 I HN 0.203 nan 8.210 nan 0.000 0.409 152 R N 0.582 121.068 120.500 -0.023 0.000 2.073 152 R HA -0.213 4.131 4.340 0.007 0.000 0.234 152 R C 2.345 178.632 176.300 -0.021 0.000 1.134 152 R CA 1.393 57.482 56.100 -0.019 0.000 0.952 152 R CB -0.340 29.954 30.300 -0.009 0.000 0.850 152 R HN 0.107 nan 8.270 nan 0.000 0.433 153 K N 1.018 121.409 120.400 -0.015 0.000 2.026 153 K HA -0.057 4.267 4.320 0.007 0.000 0.208 153 K C 1.879 178.453 176.600 -0.044 0.000 1.048 153 K CA 1.721 58.008 56.287 0.001 0.000 0.929 153 K CB -0.414 32.104 32.500 0.030 0.000 0.713 153 K HN 0.152 nan 8.250 nan 0.000 0.439 154 A N -0.070 122.660 122.820 -0.151 0.000 1.902 154 A HA -0.135 4.190 4.320 0.007 0.000 0.217 154 A C 2.263 179.626 177.584 -0.369 0.000 1.181 154 A CA 2.165 53.917 52.037 -0.476 0.000 0.623 154 A CB -0.845 17.774 19.000 -0.634 0.000 0.818 154 A HN 0.371 nan 8.150 nan 0.000 0.443 155 S N -0.667 114.928 115.700 -0.175 0.000 2.359 155 S HA -0.201 4.274 4.470 0.007 0.000 0.224 155 S C 1.979 176.574 174.600 -0.009 0.000 1.035 155 S CA 1.461 59.619 58.200 -0.070 0.000 1.018 155 S CB -0.321 62.870 63.200 -0.016 0.000 0.876 155 S HN 0.758 nan 8.310 nan 0.000 0.448 156 E N 0.901 121.105 120.200 0.007 0.000 2.031 156 E HA -0.158 4.196 4.350 0.007 0.000 0.193 156 E C 2.012 178.675 176.600 0.105 0.000 0.994 156 E CA 1.201 57.632 56.400 0.052 0.000 0.800 156 E CB -0.225 29.503 29.700 0.046 0.000 0.752 156 E HN 0.481 nan 8.360 nan 0.000 0.447 157 I N 0.758 121.406 120.570 0.130 0.000 2.163 157 I HA -0.283 3.891 4.170 0.007 0.000 0.243 157 I C 2.600 178.885 176.117 0.281 0.000 1.085 157 I CA 1.121 62.584 61.300 0.273 0.000 1.347 157 I CB -0.258 37.966 38.000 0.373 0.000 1.044 157 I HN 0.088 nan 8.210 nan 0.000 0.408 158 S N 0.809 116.624 115.700 0.192 0.000 2.359 158 S HA -0.147 4.328 4.470 0.007 0.000 0.224 158 S C 2.014 176.680 174.600 0.110 0.000 1.035 158 S CA 1.376 59.679 58.200 0.171 0.000 1.018 158 S CB -0.355 62.907 63.200 0.104 0.000 0.876 158 S HN 0.325 nan 8.310 nan 0.000 0.448 159 I N 1.332 121.960 120.570 0.097 0.000 2.179 159 I HA -0.214 3.960 4.170 0.007 0.000 0.242 159 I C 2.373 178.550 176.117 0.100 0.000 1.088 159 I CA 1.226 62.576 61.300 0.083 0.000 1.357 159 I CB -0.262 37.781 38.000 0.072 0.000 1.051 159 I HN 0.214 nan 8.210 nan 0.000 0.409 160 K N 0.765 121.260 120.400 0.157 0.000 2.097 160 K HA -0.128 4.196 4.320 0.007 0.000 0.206 160 K C 2.000 178.742 176.600 0.236 0.000 1.049 160 K CA 1.499 57.928 56.287 0.235 0.000 0.933 160 K CB -0.221 32.477 32.500 0.330 0.000 0.717 160 K HN 0.320 nan 8.250 nan 0.000 0.442 161 A N 0.100 122.954 122.820 0.056 0.000 2.208 161 A HA 0.164 4.488 4.320 0.007 0.000 0.209 161 A C 1.323 178.803 177.584 -0.173 0.000 1.161 161 A CA 0.975 52.791 52.037 -0.369 0.000 0.782 161 A CB -0.064 18.577 19.000 -0.598 0.000 0.816 161 A HN 0.430 nan 8.150 nan 0.000 0.477 162 G N -2.261 106.517 108.800 -0.037 0.000 2.159 162 G HA2 0.203 4.168 3.960 0.007 0.000 0.170 162 G HA3 0.203 4.168 3.960 0.007 0.000 0.170 162 G C 0.348 175.251 174.900 0.005 0.000 1.007 162 G CA -0.012 45.080 45.100 -0.015 0.000 0.672 162 G HN 1.481 nan 8.290 nan 0.000 0.507 163 A N 0.362 123.198 122.820 0.026 0.000 2.565 163 A HA 0.449 4.774 4.320 0.007 0.000 0.237 163 A C 1.226 178.837 177.584 0.045 0.000 1.053 163 A CA 1.116 53.184 52.037 0.052 0.000 0.755 163 A CB 0.273 19.321 19.000 0.079 0.000 0.980 163 A HN 0.246 nan 8.150 nan 0.000 0.506 164 D N 0.541 120.980 120.400 0.064 0.000 2.305 164 D HA 0.157 4.801 4.640 0.007 0.000 0.206 164 D C -0.468 175.834 176.300 0.004 0.000 0.974 164 D CA 1.282 55.306 54.000 0.039 0.000 0.871 164 D CB 0.112 40.962 40.800 0.083 0.000 0.947 164 D HN 0.472 nan 8.370 nan 0.000 0.516 165 F N 0.023 119.949 119.950 -0.039 0.000 2.613 165 F HA 0.386 4.917 4.527 0.006 0.000 0.310 165 F C -0.412 175.383 175.800 -0.009 0.000 1.085 165 F CA -1.360 56.616 58.000 -0.041 0.000 0.945 165 F CB 1.848 40.781 39.000 -0.112 0.000 1.298 165 F HN -0.306 nan 8.300 nan 0.000 0.455 166 I N 0.690 121.392 120.570 0.219 0.000 2.404 166 I HA 0.667 4.842 4.170 0.007 0.000 0.293 166 I C -1.146 175.031 176.117 0.100 0.000 0.992 166 I CA -0.718 60.680 61.300 0.163 0.000 1.149 166 I CB 1.978 40.077 38.000 0.164 0.000 1.315 166 I HN 0.552 nan 8.210 nan 0.000 0.446 167 K N 3.683 124.091 120.400 0.013 0.000 2.324 167 K HA 0.403 4.727 4.320 0.007 0.000 0.253 167 K C 0.831 177.397 176.600 -0.057 0.000 0.932 167 K CA -0.260 55.952 56.287 -0.125 0.000 0.799 167 K CB 2.095 34.520 32.500 -0.125 0.000 1.154 167 K HN 0.869 nan 8.250 nan 0.000 0.425 168 T N -0.494 114.005 114.554 -0.091 0.000 2.737 168 T HA 0.006 4.360 4.350 0.007 0.000 0.265 168 T C 0.401 175.086 174.700 -0.026 0.000 1.038 168 T CA 0.718 62.824 62.100 0.010 0.000 1.144 168 T CB -0.106 68.792 68.868 0.051 0.000 0.866 168 T HN 0.399 nan 8.240 nan 0.000 0.434 169 S N -0.230 115.445 115.700 -0.041 0.000 2.565 169 S HA 0.465 4.940 4.470 0.007 0.000 0.269 169 S C 0.823 175.425 174.600 0.003 0.000 1.153 169 S CA -0.294 57.884 58.200 -0.037 0.000 0.835 169 S CB 1.796 64.977 63.200 -0.031 0.000 1.122 169 S HN 0.522 nan 8.310 nan 0.000 0.462 170 T N -1.437 113.118 114.554 0.003 0.000 3.043 170 T HA 0.327 4.682 4.350 0.007 0.000 0.263 170 T C 1.541 176.307 174.700 0.110 0.000 1.094 170 T CA 1.028 63.177 62.100 0.082 0.000 1.127 170 T CB -0.430 68.322 68.868 -0.193 0.000 0.905 170 T HN 1.874 nan 8.240 nan 0.000 0.490 171 G N 1.547 110.368 108.800 0.034 0.000 2.179 171 G HA2 -0.233 3.732 3.960 0.007 0.000 0.260 171 G HA3 -0.233 3.732 3.960 0.007 0.000 0.260 171 G C 0.799 175.717 174.900 0.031 0.000 0.977 171 G CA 0.371 45.494 45.100 0.039 0.000 0.641 171 G HN 0.515 nan 8.290 nan 0.000 0.533 172 K N -0.261 120.137 120.400 -0.002 0.000 2.402 172 K HA 0.426 4.751 4.320 0.007 0.000 0.204 172 K C 1.007 177.594 176.600 -0.021 0.000 1.056 172 K CA 0.883 57.160 56.287 -0.017 0.000 1.069 172 K CB 0.987 33.435 32.500 -0.087 0.000 0.888 172 K HN 0.948 nan 8.250 nan 0.000 0.546 173 V N -3.570 116.330 119.914 -0.022 0.000 3.204 173 V HA 0.688 4.812 4.120 0.007 0.000 0.316 173 V C 1.325 177.418 176.094 -0.002 0.000 1.160 173 V CA -0.478 61.814 62.300 -0.013 0.000 1.044 173 V CB 1.378 33.181 31.823 -0.032 0.000 1.136 173 V HN -0.093 nan 8.190 nan 0.000 0.455 174 A N 0.403 123.226 122.820 0.004 0.000 1.930 174 A HA 0.243 4.567 4.320 0.007 0.000 0.217 174 A C 0.968 178.559 177.584 0.011 0.000 1.175 174 A CA 1.627 53.670 52.037 0.010 0.000 0.627 174 A CB -0.434 18.575 19.000 0.013 0.000 0.815 174 A HN 1.018 nan 8.150 nan 0.000 0.443 175 V N 1.247 121.164 119.914 0.004 0.000 2.448 175 V HA 0.332 4.456 4.120 0.007 0.000 0.295 175 V C -0.365 175.731 176.094 0.003 0.000 1.025 175 V CA -0.922 61.385 62.300 0.011 0.000 0.859 175 V CB 1.363 33.193 31.823 0.012 0.000 0.988 175 V HN 0.482 nan 8.190 nan 0.000 0.431 176 N N 2.039 120.752 118.700 0.022 0.000 3.100 176 N HA 0.550 5.294 4.740 0.007 0.000 0.309 176 N C 0.254 175.795 175.510 0.053 0.000 1.404 176 N CA -0.313 52.748 53.050 0.018 0.000 0.727 176 N CB 0.556 39.051 38.487 0.015 0.000 1.627 176 N HN 0.653 nan 8.380 nan 0.000 0.464 177 A N 0.831 123.689 122.820 0.064 0.000 2.498 177 A HA 0.409 4.733 4.320 0.007 0.000 0.239 177 A C 0.410 178.138 177.584 0.241 0.000 1.068 177 A CA 0.377 52.493 52.037 0.132 0.000 0.766 177 A CB -0.395 18.620 19.000 0.024 0.000 1.003 177 A HN 0.599 nan 8.150 nan 0.000 0.497 178 T N -0.421 114.312 114.554 0.300 0.000 2.896 178 T HA 0.633 4.987 4.350 0.007 0.000 0.297 178 T C -2.487 172.402 174.700 0.315 0.000 1.108 178 T CA -1.589 60.678 62.100 0.279 0.000 1.004 178 T CB 1.799 70.749 68.868 0.137 0.000 1.159 178 T HN 0.200 nan 8.240 nan 0.000 0.499 179 P HA -0.058 nan 4.420 nan 0.000 0.216 179 P C 1.381 178.699 177.300 0.030 0.000 1.150 179 P CA 0.947 64.014 63.100 -0.055 0.000 0.837 179 P CB 0.203 31.781 31.700 -0.203 0.000 0.786 180 E N -0.512 119.705 120.200 0.028 0.000 2.077 180 E HA -0.149 4.205 4.350 0.007 0.000 0.193 180 E C 1.866 178.483 176.600 0.029 0.000 0.989 180 E CA 1.382 57.790 56.400 0.013 0.000 0.800 180 E CB -0.309 29.397 29.700 0.010 0.000 0.746 180 E HN 0.069 nan 8.360 nan 0.000 0.452 181 S N 0.298 116.044 115.700 0.077 0.000 2.382 181 S HA -0.160 4.314 4.470 0.007 0.000 0.228 181 S C 1.981 176.631 174.600 0.083 0.000 1.027 181 S CA 0.950 59.201 58.200 0.085 0.000 0.991 181 S CB -0.237 63.036 63.200 0.122 0.000 0.823 181 S HN 0.484 nan 8.310 nan 0.000 0.469 182 A N 1.806 124.721 122.820 0.159 0.000 1.877 182 A HA -0.144 4.180 4.320 0.007 0.000 0.216 182 A C 2.078 179.498 177.584 -0.273 0.000 1.186 182 A CA 1.720 53.751 52.037 -0.009 0.000 0.620 182 A CB -0.579 18.661 19.000 0.399 0.000 0.822 182 A HN 0.455 nan 8.150 nan 0.000 0.443 183 R N -0.292 120.138 120.500 -0.117 0.000 2.081 183 R HA -0.100 4.244 4.340 0.007 0.000 0.235 183 R C 1.967 178.174 176.300 -0.155 0.000 1.131 183 R CA 1.789 57.798 56.100 -0.151 0.000 0.960 183 R CB -0.432 29.807 30.300 -0.102 0.000 0.856 183 R HN 0.550 nan 8.270 nan 0.000 0.436 184 I N 0.497 121.006 120.570 -0.101 0.000 2.163 184 I HA -0.345 3.829 4.170 0.007 0.000 0.243 184 I C 2.509 178.572 176.117 -0.090 0.000 1.085 184 I CA 1.606 62.860 61.300 -0.076 0.000 1.347 184 I CB -0.195 37.782 38.000 -0.038 0.000 1.044 184 I HN 0.280 nan 8.210 nan 0.000 0.408 185 M N -0.535 118.996 119.600 -0.115 0.000 2.117 185 M HA -0.218 4.266 4.480 0.007 0.000 0.262 185 M C 2.430 178.651 176.300 -0.131 0.000 1.065 185 M CA 1.853 57.101 55.300 -0.086 0.000 1.114 185 M CB -0.312 32.292 32.600 0.008 0.000 1.361 185 M HN 0.228 nan 8.290 nan 0.000 0.408 186 M N -0.462 118.958 119.600 -0.300 0.000 2.229 186 M HA -0.184 4.300 4.480 0.007 0.000 0.264 186 M C 1.744 178.006 176.300 -0.062 0.000 1.063 186 M CA 1.529 56.732 55.300 -0.162 0.000 1.114 186 M CB -0.523 31.914 32.600 -0.272 0.000 1.387 186 M HN 0.265 nan 8.290 nan 0.000 0.420 187 E N -0.127 120.000 120.200 -0.123 0.000 2.153 187 E HA -0.152 4.202 4.350 0.007 0.000 0.194 187 E C 2.024 178.610 176.600 -0.024 0.000 0.988 187 E CA 1.167 57.514 56.400 -0.087 0.000 0.811 187 E CB -0.069 29.573 29.700 -0.097 0.000 0.746 187 E HN 0.318 nan 8.360 nan 0.000 0.466 188 V N 1.409 121.314 119.914 -0.013 0.000 2.343 188 V HA -0.262 3.863 4.120 0.007 0.000 0.247 188 V C 2.225 178.339 176.094 0.034 0.000 1.051 188 V CA 1.485 63.791 62.300 0.010 0.000 1.036 188 V CB -0.399 31.430 31.823 0.011 0.000 0.654 188 V HN 0.275 nan 8.190 nan 0.000 0.451 189 I N -0.153 120.452 120.570 0.059 0.000 2.163 189 I HA -0.307 3.867 4.170 0.007 0.000 0.243 189 I C 2.773 178.921 176.117 0.052 0.000 1.085 189 I CA 2.033 63.367 61.300 0.056 0.000 1.347 189 I CB -0.482 37.553 38.000 0.060 0.000 1.044 189 I HN 0.256 nan 8.210 nan 0.000 0.408 190 R N 1.019 121.609 120.500 0.151 0.000 2.073 190 R HA -0.204 4.141 4.340 0.007 0.000 0.234 190 R C 1.810 178.140 176.300 0.049 0.000 1.134 190 R CA 2.170 58.362 56.100 0.153 0.000 0.952 190 R CB -0.222 30.145 30.300 0.112 0.000 0.850 190 R HN 0.293 nan 8.270 nan 0.000 0.433 191 D N 0.199 120.615 120.400 0.026 0.000 2.178 191 D HA -0.136 4.509 4.640 0.007 0.000 0.202 191 D C 1.719 178.028 176.300 0.014 0.000 0.974 191 D CA 1.290 55.296 54.000 0.010 0.000 0.841 191 D CB -0.021 40.780 40.800 0.001 0.000 0.953 191 D HN 0.374 nan 8.370 nan 0.000 0.478 192 M N -0.888 118.723 119.600 0.019 0.000 2.556 192 M HA 0.159 4.643 4.480 0.007 0.000 0.245 192 M C 1.014 177.323 176.300 0.015 0.000 1.128 192 M CA 0.411 55.723 55.300 0.020 0.000 1.069 192 M CB 0.597 33.215 32.600 0.029 0.000 1.469 192 M HN 0.019 nan 8.290 nan 0.000 0.494 193 G N 1.669 110.474 108.800 0.007 0.000 2.221 193 G HA2 -0.207 3.758 3.960 0.007 0.000 0.265 193 G HA3 -0.207 3.758 3.960 0.007 0.000 0.265 193 G C 0.366 175.260 174.900 -0.011 0.000 1.041 193 G CA 0.377 45.475 45.100 -0.003 0.000 0.807 193 G HN 0.575 nan 8.290 nan 0.000 0.502 194 V N -3.261 116.644 119.914 -0.016 0.000 3.177 194 V HA 0.505 4.629 4.120 0.007 0.000 0.342 194 V C 1.630 177.720 176.094 -0.006 0.000 1.379 194 V CA 0.831 63.132 62.300 0.000 0.000 1.191 194 V CB 0.385 32.221 31.823 0.022 0.000 1.167 194 V HN 0.222 nan 8.190 nan 0.000 0.471 195 E N 1.433 121.574 120.200 -0.099 0.000 2.130 195 E HA -0.233 4.122 4.350 0.007 0.000 0.196 195 E C 2.003 178.706 176.600 0.171 0.000 0.998 195 E CA 1.952 58.269 56.400 -0.138 0.000 0.806 195 E CB -0.242 29.196 29.700 -0.438 0.000 0.738 195 E HN 0.742 nan 8.360 nan 0.000 0.459 196 K N -0.209 120.248 120.400 0.096 0.000 2.155 196 K HA -0.068 4.256 4.320 0.007 0.000 0.203 196 K C 1.516 178.265 176.600 0.248 0.000 1.052 196 K CA 1.637 58.014 56.287 0.150 0.000 0.948 196 K CB 0.162 32.705 32.500 0.071 0.000 0.728 196 K HN 0.315 nan 8.250 nan 0.000 0.448 197 T N -3.003 111.626 114.554 0.125 0.000 3.010 197 T HA 0.230 4.584 4.350 0.007 0.000 0.257 197 T C 0.117 174.790 174.700 -0.044 0.000 1.020 197 T CA -0.538 61.581 62.100 0.031 0.000 0.938 197 T CB 0.707 69.588 68.868 0.022 0.000 1.049 197 T HN -0.151 nan 8.240 nan 0.000 0.522 198 V N 1.534 121.447 119.914 -0.001 0.000 2.483 198 V HA 0.776 4.900 4.120 0.007 0.000 0.297 198 V C 0.654 176.690 176.094 -0.096 0.000 1.027 198 V CA -0.937 61.317 62.300 -0.077 0.000 0.855 198 V CB 1.327 33.160 31.823 0.017 0.000 0.995 198 V HN 0.505 nan 8.190 nan 0.000 0.424 199 G N 2.447 110.865 108.800 -0.637 0.000 2.522 199 G HA2 0.654 4.618 3.960 0.007 0.000 0.304 199 G HA3 0.654 4.618 3.960 0.007 0.000 0.304 199 G C -1.464 173.311 174.900 -0.208 0.000 1.210 199 G CA -0.355 44.232 45.100 -0.854 0.000 0.960 199 G HN 0.501 nan 8.290 nan 0.000 0.497 200 F N -0.151 119.756 119.950 -0.072 0.000 2.532 200 F HA 0.700 5.231 4.527 0.007 0.000 0.321 200 F C -0.222 175.452 175.800 -0.211 0.000 1.089 200 F CA -1.343 56.662 58.000 0.008 0.000 0.926 200 F CB 2.370 41.435 39.000 0.108 0.000 1.168 200 F HN 0.357 nan 8.300 nan 0.000 0.459 201 K N 8.071 127.691 120.400 -1.301 0.000 2.640 201 K HA 0.441 4.765 4.320 0.007 0.000 0.245 201 K C -3.090 172.758 176.600 -1.253 0.000 0.962 201 K CA -2.079 53.529 56.287 -1.131 0.000 0.896 201 K CB 1.769 33.913 32.500 -0.593 0.000 1.147 201 K HN 0.293 nan 8.250 nan 0.000 0.445 202 P HA 0.208 nan 4.420 nan 0.000 0.276 202 P C -1.303 175.781 177.300 -0.360 0.000 1.230 202 P CA -0.302 62.448 63.100 -0.583 0.000 0.776 202 P CB 1.606 32.959 31.700 -0.579 0.000 0.888 203 A N 2.186 124.877 122.820 -0.214 0.000 2.486 203 A HA 0.795 5.120 4.320 0.007 0.000 0.300 203 A C -0.076 177.474 177.584 -0.057 0.000 1.048 203 A CA -0.308 51.656 52.037 -0.120 0.000 0.696 203 A CB 1.225 20.154 19.000 -0.117 0.000 1.278 203 A HN 0.860 nan 8.150 nan 0.000 0.405 204 G N 0.057 108.842 108.800 -0.025 0.000 3.172 204 G HA2 0.475 4.439 3.960 0.007 0.000 0.686 204 G HA3 0.475 4.439 3.960 0.007 0.000 0.686 204 G C 1.306 176.219 174.900 0.021 0.000 1.009 204 G CA 0.849 45.951 45.100 0.003 0.000 0.787 204 G HN 2.889 nan 8.290 nan 0.000 0.559 205 G N -0.773 108.046 108.800 0.031 0.000 2.168 205 G HA2 0.000 3.964 3.960 0.007 0.000 0.263 205 G HA3 0.000 3.964 3.960 0.007 0.000 0.263 205 G C 0.587 175.531 174.900 0.074 0.000 0.977 205 G CA 0.771 45.903 45.100 0.052 0.000 0.659 205 G HN 2.047 nan 8.290 nan 0.000 0.533 206 V N 1.200 121.148 119.914 0.055 0.000 2.299 206 V HA 0.368 4.492 4.120 0.007 0.000 0.255 206 V C 1.457 177.562 176.094 0.019 0.000 1.100 206 V CA 0.051 62.392 62.300 0.068 0.000 0.938 206 V CB 0.710 32.559 31.823 0.044 0.000 1.139 206 V HN 0.411 nan 8.190 nan 0.000 0.490 207 R N 1.818 122.335 120.500 0.028 0.000 2.221 207 R HA 0.153 4.497 4.340 0.007 0.000 0.195 207 R C 0.920 177.213 176.300 -0.011 0.000 0.956 207 R CA 0.697 56.800 56.100 0.005 0.000 1.064 207 R CB 0.799 31.109 30.300 0.017 0.000 1.049 207 R HN 0.726 nan 8.270 nan 0.000 0.534 208 T N -3.768 110.783 114.554 -0.006 0.000 2.930 208 T HA 0.554 4.908 4.350 0.007 0.000 0.290 208 T C 1.084 175.761 174.700 -0.038 0.000 1.052 208 T CA -0.332 61.758 62.100 -0.017 0.000 1.017 208 T CB 2.194 71.062 68.868 -0.000 0.000 1.137 208 T HN -0.015 nan 8.240 nan 0.000 0.511 209 A N 0.673 123.468 122.820 -0.041 0.000 1.917 209 A HA -0.094 4.230 4.320 0.007 0.000 0.219 209 A C 2.007 179.574 177.584 -0.028 0.000 1.182 209 A CA 2.053 54.060 52.037 -0.050 0.000 0.633 209 A CB -1.151 17.831 19.000 -0.031 0.000 0.819 209 A HN 0.923 nan 8.150 nan 0.000 0.448 210 E N 0.429 120.625 120.200 -0.007 0.000 2.106 210 E HA -0.122 4.232 4.350 0.007 0.000 0.192 210 E C 1.549 178.166 176.600 0.028 0.000 0.984 210 E CA 1.193 57.597 56.400 0.008 0.000 0.806 210 E CB -0.232 29.471 29.700 0.006 0.000 0.750 210 E HN 0.576 nan 8.360 nan 0.000 0.458 211 D N 0.345 120.774 120.400 0.048 0.000 2.097 211 D HA -0.145 4.499 4.640 0.007 0.000 0.195 211 D C 1.883 178.317 176.300 0.224 0.000 0.989 211 D CA 1.656 55.735 54.000 0.132 0.000 0.827 211 D CB -0.398 40.497 40.800 0.159 0.000 0.966 211 D HN 0.220 nan 8.370 nan 0.000 0.456 212 A N 0.693 123.547 122.820 0.057 0.000 1.972 212 A HA -0.225 4.100 4.320 0.007 0.000 0.219 212 A C 2.125 179.816 177.584 0.180 0.000 1.169 212 A CA 1.714 53.717 52.037 -0.058 0.000 0.635 212 A CB -0.670 17.988 19.000 -0.571 0.000 0.810 212 A HN 0.262 nan 8.150 nan 0.000 0.446 213 Q N -0.146 119.706 119.800 0.087 0.000 2.119 213 Q HA -0.188 4.156 4.340 0.007 0.000 0.201 213 Q C 1.852 177.915 176.000 0.104 0.000 0.972 213 Q CA 1.708 57.565 55.803 0.090 0.000 0.847 213 Q CB -0.109 28.652 28.738 0.039 0.000 0.903 213 Q HN 0.695 nan 8.270 nan 0.000 0.433 214 K N -0.619 119.821 120.400 0.066 0.000 2.057 214 K HA -0.175 4.149 4.320 0.007 0.000 0.207 214 K C 1.839 178.418 176.600 -0.035 0.000 1.049 214 K CA 1.556 57.812 56.287 -0.051 0.000 0.931 214 K CB -0.126 32.256 32.500 -0.197 0.000 0.714 214 K HN 0.282 nan 8.250 nan 0.000 0.440 215 Y N 0.850 121.306 120.300 0.260 0.000 2.263 215 Y HA -0.069 4.484 4.550 0.006 0.000 0.292 215 Y C 2.010 178.083 175.900 0.287 0.000 1.130 215 Y CA 0.797 59.117 58.100 0.367 0.000 1.179 215 Y CB -0.174 38.660 38.460 0.623 0.000 0.998 215 Y HN -0.057 nan 8.280 nan 0.000 0.532 216 L N -0.978 120.458 121.223 0.355 0.000 2.141 216 L HA -0.189 4.155 4.340 0.007 0.000 0.209 216 L C 2.613 179.534 176.870 0.086 0.000 1.094 216 L CA 0.890 55.791 54.840 0.102 0.000 0.763 216 L CB -0.708 41.412 42.059 0.101 0.000 0.908 216 L HN 0.228 nan 8.230 nan 0.000 0.437 217 A N 0.508 123.381 122.820 0.088 0.000 1.908 217 A HA -0.205 4.119 4.320 0.007 0.000 0.218 217 A C 2.179 179.773 177.584 0.017 0.000 1.181 217 A CA 1.604 53.663 52.037 0.036 0.000 0.627 217 A CB -0.599 18.409 19.000 0.013 0.000 0.818 217 A HN 0.370 nan 8.150 nan 0.000 0.445 218 I N -0.443 120.147 120.570 0.034 0.000 2.202 218 I HA -0.240 3.934 4.170 0.007 0.000 0.242 218 I C 2.989 179.087 176.117 -0.033 0.000 1.091 218 I CA 0.950 62.243 61.300 -0.012 0.000 1.368 218 I CB -0.410 37.592 38.000 0.003 0.000 1.058 218 I HN 0.350 nan 8.210 nan 0.000 0.410 219 A N 0.755 123.634 122.820 0.099 0.000 1.883 219 A HA -0.259 4.065 4.320 0.007 0.000 0.217 219 A C 1.949 179.581 177.584 0.081 0.000 1.186 219 A CA 2.268 54.409 52.037 0.175 0.000 0.624 219 A CB -0.657 18.573 19.000 0.383 0.000 0.822 219 A HN 0.349 nan 8.150 nan 0.000 0.444 220 D N -0.794 119.647 120.400 0.069 0.000 2.144 220 D HA -0.140 4.504 4.640 0.007 0.000 0.200 220 D C 1.913 178.200 176.300 -0.021 0.000 0.978 220 D CA 1.334 55.368 54.000 0.056 0.000 0.833 220 D CB -0.365 40.463 40.800 0.046 0.000 0.961 220 D HN 0.744 nan 8.370 nan 0.000 0.470 221 E N 0.438 120.596 120.200 -0.070 0.000 2.051 221 E HA -0.156 4.198 4.350 0.007 0.000 0.192 221 E C 2.165 178.640 176.600 -0.207 0.000 0.991 221 E CA 0.721 57.053 56.400 -0.115 0.000 0.799 221 E CB -0.085 29.546 29.700 -0.114 0.000 0.748 221 E HN 0.238 nan 8.360 nan 0.000 0.449 222 L N -0.792 120.204 121.223 -0.378 0.000 2.131 222 L HA -0.060 4.285 4.340 0.007 0.000 0.206 222 L C 1.534 177.970 176.870 -0.723 0.000 1.087 222 L CA 0.711 55.126 54.840 -0.708 0.000 0.767 222 L CB 0.012 41.341 42.059 -1.217 0.000 0.917 222 L HN 0.159 nan 8.230 nan 0.000 0.441 223 F N -0.710 119.111 119.950 -0.215 0.000 2.746 223 F HA 0.459 4.990 4.527 0.006 0.000 0.320 223 F C 1.079 176.832 175.800 -0.079 0.000 1.097 223 F CA -0.199 57.635 58.000 -0.277 0.000 1.195 223 F CB 0.005 38.580 39.000 -0.708 0.000 1.056 223 F HN 0.013 nan 8.300 nan 0.000 0.562 224 G N 0.703 109.561 108.800 0.098 0.000 2.712 224 G HA2 0.104 4.068 3.960 0.007 0.000 0.686 224 G HA3 0.104 4.068 3.960 0.007 0.000 0.686 224 G C 0.698 175.689 174.900 0.152 0.000 1.321 224 G CA -0.488 44.672 45.100 0.100 0.000 0.813 224 G HN 0.489 nan 8.290 nan 0.000 0.599 225 A N -0.417 122.465 122.820 0.103 0.000 2.168 225 A HA 0.187 4.511 4.320 0.007 0.000 0.215 225 A C 1.745 179.400 177.584 0.117 0.000 1.152 225 A CA 2.112 54.211 52.037 0.102 0.000 0.716 225 A CB -0.120 18.917 19.000 0.062 0.000 0.794 225 A HN 0.651 nan 8.150 nan 0.000 0.465 226 D N -2.183 118.294 120.400 0.129 0.000 2.350 226 D HA -0.044 4.600 4.640 0.007 0.000 0.213 226 D C 1.304 177.680 176.300 0.126 0.000 1.031 226 D CA 0.100 54.162 54.000 0.104 0.000 0.861 226 D CB -0.195 40.648 40.800 0.073 0.000 0.926 226 D HN 0.748 nan 8.370 nan 0.000 0.520 227 W N 2.437 123.741 121.300 0.006 0.000 2.381 227 W HA -0.006 4.659 4.660 0.008 0.000 0.301 227 W C 1.160 177.684 176.519 0.007 0.000 1.205 227 W CA 1.191 58.510 57.345 -0.044 0.000 1.285 227 W CB 0.011 29.482 29.460 0.019 0.000 1.133 227 W HN -0.135 nan 8.180 nan 0.000 0.521 228 A N 2.137 125.018 122.820 0.102 0.000 3.048 228 A HA 0.183 4.507 4.320 0.007 0.000 0.264 228 A C -0.340 177.220 177.584 -0.040 0.000 1.796 228 A CA 0.309 52.328 52.037 -0.029 0.000 1.445 228 A CB -1.753 17.278 19.000 0.051 0.000 1.074 228 A HN 0.374 nan 8.150 nan 0.000 0.621 229 D N -0.009 120.332 120.400 -0.098 0.000 2.466 229 D HA 0.481 5.126 4.640 0.007 0.000 0.262 229 D C 1.140 177.452 176.300 0.021 0.000 1.177 229 D CA -0.095 53.897 54.000 -0.013 0.000 1.035 229 D CB 0.634 41.429 40.800 -0.009 0.000 1.105 229 D HN 0.067 nan 8.370 nan 0.000 0.551 230 A N -0.542 122.300 122.820 0.037 0.000 2.015 230 A HA -0.146 4.178 4.320 0.007 0.000 0.219 230 A C 2.062 179.687 177.584 0.068 0.000 1.163 230 A CA 1.570 53.641 52.037 0.058 0.000 0.646 230 A CB -0.724 18.297 19.000 0.035 0.000 0.806 230 A HN 0.441 nan 8.150 nan 0.000 0.448 231 R N -0.710 119.771 120.500 -0.032 0.000 2.235 231 R HA -0.041 4.303 4.340 0.007 0.000 0.213 231 R C 0.847 176.737 176.300 -0.684 0.000 1.059 231 R CA 1.625 57.594 56.100 -0.219 0.000 0.997 231 R CB -0.587 29.528 30.300 -0.308 0.000 0.884 231 R HN 0.667 nan 8.270 nan 0.000 0.462 232 H N -3.080 115.758 119.070 -0.387 0.000 2.986 232 H HA 0.290 4.850 4.556 0.007 0.000 0.267 232 H C -1.090 173.937 175.328 -0.502 0.000 1.072 232 H CA 0.112 55.674 56.048 -0.809 0.000 1.202 232 H CB 0.591 29.463 29.762 -1.484 0.000 1.535 232 H HN 0.020 nan 8.280 nan 0.000 0.522 233 Y N 0.703 120.959 120.300 -0.073 0.000 2.482 233 Y HA 0.505 5.060 4.550 0.007 0.000 0.334 233 Y C -1.401 174.521 175.900 0.037 0.000 1.091 233 Y CA -1.154 56.969 58.100 0.039 0.000 1.027 233 Y CB 1.284 39.721 38.460 -0.039 0.000 1.306 233 Y HN -0.144 nan 8.280 nan 0.000 0.446 234 R N 3.948 124.333 120.500 -0.192 0.000 2.740 234 R HA 0.459 4.803 4.340 0.007 0.000 0.273 234 R C -2.025 174.017 176.300 -0.429 0.000 0.998 234 R CA -1.056 54.919 56.100 -0.207 0.000 0.900 234 R CB 1.657 31.758 30.300 -0.332 0.000 1.223 234 R HN 0.583 nan 8.270 nan 0.000 0.466 235 F N -0.106 119.826 119.950 -0.031 0.000 2.404 235 F HA 0.405 4.936 4.527 0.007 0.000 0.354 235 F C 1.263 176.981 175.800 -0.138 0.000 1.122 235 F CA -0.483 57.471 58.000 -0.078 0.000 1.080 235 F CB 1.875 40.878 39.000 0.005 0.000 1.131 235 F HN 0.585 nan 8.300 nan 0.000 0.471 236 G N 2.497 111.280 108.800 -0.027 0.000 2.448 236 G HA2 0.587 4.551 3.960 0.007 0.000 0.309 236 G HA3 0.587 4.551 3.960 0.007 0.000 0.309 236 G C -0.639 174.253 174.900 -0.013 0.000 1.027 236 G CA -0.009 45.053 45.100 -0.062 0.000 1.104 236 G HN 0.920 nan 8.290 nan 0.000 0.428 237 A N 1.728 124.542 122.820 -0.010 0.000 2.564 237 A HA 0.870 5.194 4.320 0.007 0.000 0.291 237 A C 0.412 177.978 177.584 -0.029 0.000 1.102 237 A CA 0.300 52.331 52.037 -0.010 0.000 0.660 237 A CB 0.924 19.927 19.000 0.005 0.000 1.283 237 A HN 1.469 nan 8.150 nan 0.000 0.430 238 S N -1.013 114.669 115.700 -0.030 0.000 4.207 238 S HA 0.102 4.577 4.470 0.007 0.000 0.177 238 S C 1.910 176.492 174.600 -0.030 0.000 0.981 238 S CA 1.239 59.418 58.200 -0.035 0.000 1.097 238 S CB -0.912 62.266 63.200 -0.038 0.000 1.525 238 S HN 2.085 nan 8.310 nan 0.000 0.686 239 S N 2.515 118.201 115.700 -0.024 0.000 2.419 239 S HA -0.085 4.389 4.470 0.007 0.000 0.235 239 S C 1.886 176.471 174.600 -0.026 0.000 1.019 239 S CA 1.245 59.433 58.200 -0.020 0.000 0.982 239 S CB -1.016 62.177 63.200 -0.012 0.000 0.789 239 S HN 0.496 nan 8.310 nan 0.000 0.490 240 L N 0.901 122.102 121.223 -0.036 0.000 2.089 240 L HA -0.056 4.288 4.340 0.007 0.000 0.213 240 L C 2.231 179.068 176.870 -0.055 0.000 1.079 240 L CA 1.730 56.535 54.840 -0.058 0.000 0.758 240 L CB -0.969 41.033 42.059 -0.095 0.000 0.891 240 L HN 0.446 nan 8.230 nan 0.000 0.433 241 L N -0.119 121.079 121.223 -0.042 0.000 2.012 241 L HA -0.124 4.220 4.340 0.007 0.000 0.210 241 L C 2.517 179.374 176.870 -0.021 0.000 1.073 241 L CA 2.170 56.992 54.840 -0.032 0.000 0.748 241 L CB -1.218 40.827 42.059 -0.024 0.000 0.891 241 L HN 0.306 nan 8.230 nan 0.000 0.431 242 A N -1.869 120.942 122.820 -0.016 0.000 1.972 242 A HA -0.200 4.125 4.320 0.007 0.000 0.219 242 A C 2.522 180.103 177.584 -0.006 0.000 1.169 242 A CA 1.785 53.818 52.037 -0.006 0.000 0.635 242 A CB -0.953 18.044 19.000 -0.006 0.000 0.810 242 A HN 0.545 nan 8.150 nan 0.000 0.446 243 S N -0.460 115.230 115.700 -0.016 0.000 2.368 243 S HA -0.071 4.403 4.470 0.007 0.000 0.224 243 S C 1.940 176.530 174.600 -0.017 0.000 1.029 243 S CA 1.271 59.461 58.200 -0.017 0.000 0.988 243 S CB -0.474 62.711 63.200 -0.024 0.000 0.838 243 S HN 0.502 nan 8.310 nan 0.000 0.462 244 L N 0.965 122.172 121.223 -0.028 0.000 2.012 244 L HA -0.108 4.236 4.340 0.007 0.000 0.210 244 L C 2.506 179.381 176.870 0.008 0.000 1.073 244 L CA 1.269 56.095 54.840 -0.023 0.000 0.748 244 L CB -0.622 41.412 42.059 -0.041 0.000 0.891 244 L HN 0.333 nan 8.230 nan 0.000 0.431 245 L N -0.177 121.056 121.223 0.016 0.000 2.083 245 L HA -0.245 4.100 4.340 0.007 0.000 0.209 245 L C 2.736 179.644 176.870 0.063 0.000 1.083 245 L CA 1.348 56.220 54.840 0.053 0.000 0.752 245 L CB -0.464 41.625 42.059 0.050 0.000 0.899 245 L HN 0.267 nan 8.230 nan 0.000 0.433 246 K N 0.325 120.743 120.400 0.029 0.000 2.057 246 K HA -0.181 4.143 4.320 0.007 0.000 0.207 246 K C 2.124 178.732 176.600 0.013 0.000 1.049 246 K CA 1.290 57.587 56.287 0.015 0.000 0.931 246 K CB -0.088 32.414 32.500 0.003 0.000 0.714 246 K HN 0.269 nan 8.250 nan 0.000 0.440 247 A N 0.982 123.810 122.820 0.014 0.000 1.972 247 A HA -0.092 4.233 4.320 0.007 0.000 0.219 247 A C 1.914 179.514 177.584 0.027 0.000 1.169 247 A CA 1.159 53.203 52.037 0.012 0.000 0.635 247 A CB -0.377 18.627 19.000 0.005 0.000 0.810 247 A HN 0.338 nan 8.150 nan 0.000 0.446 248 L N -1.643 119.614 121.223 0.057 0.000 2.558 248 L HA 0.227 4.571 4.340 0.007 0.000 0.225 248 L C 1.564 178.509 176.870 0.125 0.000 1.128 248 L CA 0.555 55.463 54.840 0.113 0.000 0.868 248 L CB 0.015 42.169 42.059 0.158 0.000 1.006 248 L HN 0.568 nan 8.230 nan 0.000 0.454 249 G N -0.759 108.047 108.800 0.010 0.000 2.134 249 G HA2 -0.180 3.784 3.960 0.007 0.000 0.209 249 G HA3 -0.180 3.784 3.960 0.007 0.000 0.209 249 G C 0.074 174.747 174.900 -0.377 0.000 0.993 249 G CA -0.410 44.588 45.100 -0.170 0.000 0.669 249 G HN 0.409 nan 8.290 nan 0.000 0.519 250 H N 0.000 119.066 119.070 -0.006 0.000 2.539 250 H HA 0.000 4.560 4.556 0.007 0.000 0.296 250 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 250 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496