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 1ws3_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSSLKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.554 177.584 -0.050 0.000 1.274 2 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 3 V N 3.471 123.344 119.914 -0.069 0.000 2.387 3 V HA 0.140 4.260 4.120 0.000 0.000 0.260 3 V C 1.158 177.194 176.094 -0.097 0.000 1.054 3 V CA 0.192 62.416 62.300 -0.126 0.000 0.967 3 V CB 0.354 32.069 31.823 -0.181 0.000 1.036 3 V HN 0.897 nan 8.190 nan 0.000 0.481 4 K N 3.261 123.607 120.400 -0.090 0.000 2.243 4 K HA 0.357 4.677 4.320 0.000 0.000 0.201 4 K C 0.628 177.188 176.600 -0.067 0.000 1.051 4 K CA 0.935 57.184 56.287 -0.064 0.000 0.970 4 K CB 0.553 33.023 32.500 -0.051 0.000 0.755 4 K HN 0.722 nan 8.250 nan 0.000 0.465 5 A N 0.485 123.245 122.820 -0.101 0.000 2.609 5 A HA 0.768 5.088 4.320 0.000 0.000 0.291 5 A C -1.756 175.739 177.584 -0.149 0.000 1.096 5 A CA -0.415 51.569 52.037 -0.089 0.000 0.684 5 A CB 1.945 20.904 19.000 -0.068 0.000 1.282 5 A HN 0.061 nan 8.150 nan 0.000 0.412 6 A N 0.733 123.500 122.820 -0.089 0.000 2.547 6 A HA 0.713 5.033 4.320 0.000 0.000 0.300 6 A C -0.930 176.706 177.584 0.087 0.000 1.061 6 A CA -0.394 51.600 52.037 -0.073 0.000 0.808 6 A CB 0.979 19.841 19.000 -0.230 0.000 1.304 6 A HN 0.894 nan 8.150 nan 0.000 0.393 7 R N 0.726 121.311 120.500 0.142 0.000 2.673 7 R HA 0.751 5.091 4.340 0.000 0.000 0.281 7 R C -1.513 174.938 176.300 0.252 0.000 0.991 7 R CA -0.609 55.583 56.100 0.154 0.000 0.896 7 R CB 2.244 32.567 30.300 0.038 0.000 1.201 7 R HN 1.036 nan 8.270 nan 0.000 0.457 8 Y N -0.758 119.547 120.300 0.009 0.000 2.597 8 Y HA 0.873 5.423 4.550 0.000 0.000 0.340 8 Y C -0.469 175.384 175.900 -0.078 0.000 1.097 8 Y CA -0.759 57.329 58.100 -0.021 0.000 1.037 8 Y CB 1.608 40.058 38.460 -0.017 0.000 1.305 8 Y HN 0.744 nan 8.280 nan 0.000 0.463 9 G N 1.765 110.346 108.800 -0.366 0.000 2.356 9 G HA2 0.426 4.386 3.960 0.000 0.000 0.281 9 G HA3 0.426 4.386 3.960 0.000 0.000 0.281 9 G C -2.196 172.578 174.900 -0.209 0.000 1.246 9 G CA -1.185 43.641 45.100 -0.455 0.000 0.889 9 G HN 0.583 nan 8.290 nan 0.000 0.486 10 K N 0.522 120.802 120.400 -0.201 0.000 2.376 10 K HA 0.639 4.959 4.320 0.000 0.000 0.257 10 K C -1.618 174.923 176.600 -0.098 0.000 0.939 10 K CA -0.688 55.528 56.287 -0.119 0.000 0.809 10 K CB 1.796 34.227 32.500 -0.116 0.000 1.121 10 K HN 0.500 nan 8.250 nan 0.000 0.425 11 D N 2.015 122.380 120.400 -0.059 0.000 2.269 11 D HA 0.403 5.043 4.640 0.000 0.000 0.244 11 D C -0.636 175.653 176.300 -0.018 0.000 0.992 11 D CA 0.158 54.134 54.000 -0.040 0.000 0.894 11 D CB 0.768 41.550 40.800 -0.031 0.000 1.248 11 D HN 0.617 nan 8.370 nan 0.000 0.468 12 N N 1.220 119.918 118.700 -0.003 0.000 2.783 12 N HA -0.124 4.616 4.740 0.000 0.000 0.247 12 N C -0.912 174.617 175.510 0.031 0.000 1.089 12 N CA 0.350 53.412 53.050 0.021 0.000 0.690 12 N CB -1.390 37.109 38.487 0.020 0.000 0.991 12 N HN 0.154 nan 8.380 nan 0.000 0.552 13 V N 1.449 121.374 119.914 0.019 0.000 2.389 13 V HA 0.171 4.291 4.120 0.000 0.000 0.264 13 V C 1.155 177.305 176.094 0.092 0.000 1.049 13 V CA -0.336 61.976 62.300 0.020 0.000 0.932 13 V CB 0.732 32.506 31.823 -0.082 0.000 1.011 13 V HN 0.079 nan 8.190 nan 0.000 0.475 14 R N 3.770 124.359 120.500 0.148 0.000 2.340 14 R HA 0.663 5.003 4.340 0.000 0.000 0.300 14 R C -1.057 175.406 176.300 0.272 0.000 1.069 14 R CA -0.467 55.744 56.100 0.185 0.000 0.984 14 R CB 1.393 31.778 30.300 0.143 0.000 1.003 14 R HN 0.497 nan 8.270 nan 0.000 0.459 15 V N 3.686 123.758 119.914 0.264 0.000 2.686 15 V HA 0.288 4.408 4.120 0.000 0.000 0.306 15 V C -1.307 174.955 176.094 0.281 0.000 1.065 15 V CA -1.011 61.468 62.300 0.299 0.000 0.894 15 V CB 1.554 33.524 31.823 0.244 0.000 1.004 15 V HN 0.698 nan 8.190 nan 0.000 0.424 16 Y N 3.945 124.305 120.300 0.100 0.000 2.425 16 Y HA 0.764 5.314 4.550 0.000 0.000 0.344 16 Y C -0.643 175.275 175.900 0.031 0.000 0.969 16 Y CA -0.976 57.165 58.100 0.069 0.000 1.052 16 Y CB 1.875 40.360 38.460 0.043 0.000 1.215 16 Y HN 0.644 nan 8.280 nan 0.000 0.451 17 K N 5.545 125.740 120.400 -0.341 0.000 2.468 17 K HA 0.666 4.986 4.320 0.000 0.000 0.252 17 K C -2.242 174.120 176.600 -0.397 0.000 0.932 17 K CA -0.915 55.228 56.287 -0.239 0.000 0.794 17 K CB 2.307 34.732 32.500 -0.124 0.000 1.241 17 K HN 0.623 nan 8.250 nan 0.000 0.428 18 V N 4.242 124.034 119.914 -0.204 0.000 2.581 18 V HA 0.413 4.533 4.120 0.000 0.000 0.303 18 V C -1.180 174.951 176.094 0.062 0.000 1.041 18 V CA -0.396 61.836 62.300 -0.113 0.000 0.907 18 V CB 1.540 33.356 31.823 -0.012 0.000 0.994 18 V HN 0.875 nan 8.190 nan 0.000 0.442 19 H N 5.815 124.900 119.070 0.025 0.000 2.589 19 H HA 0.529 5.085 4.556 0.000 0.000 0.335 19 H C -1.036 174.328 175.328 0.059 0.000 1.019 19 H CA -0.790 55.291 56.048 0.055 0.000 1.213 19 H CB 1.589 31.419 29.762 0.114 0.000 1.472 19 H HN 0.676 nan 8.280 nan 0.000 0.508 20 K N 3.382 123.477 120.400 -0.509 0.000 2.164 20 K HA 0.171 4.491 4.320 0.000 0.000 0.258 20 K C -0.721 175.549 176.600 -0.550 0.000 0.951 20 K CA -0.913 55.148 56.287 -0.378 0.000 0.844 20 K CB 1.673 34.079 32.500 -0.157 0.000 1.099 20 K HN 0.450 nan 8.250 nan 0.000 0.435 21 D N 2.548 122.784 120.400 -0.273 0.000 2.441 21 D HA 0.068 4.708 4.640 0.000 0.000 0.231 21 D C 0.125 176.388 176.300 -0.062 0.000 1.073 21 D CA -0.116 53.808 54.000 -0.127 0.000 0.850 21 D CB 0.987 41.785 40.800 -0.004 0.000 1.062 21 D HN 0.526 nan 8.370 nan 0.000 0.524 22 E N 2.482 122.652 120.200 -0.051 0.000 2.153 22 E HA -0.151 4.199 4.350 0.000 0.000 0.194 22 E C 1.360 177.952 176.600 -0.012 0.000 0.988 22 E CA 0.816 57.199 56.400 -0.029 0.000 0.811 22 E CB 0.511 30.197 29.700 -0.022 0.000 0.746 22 E HN 0.468 nan 8.360 nan 0.000 0.466 23 K N 0.580 120.978 120.400 -0.004 0.000 1.969 23 K HA -0.117 4.204 4.320 0.000 0.000 0.220 23 K C 2.598 179.199 176.600 0.001 0.000 1.040 23 K CA 1.883 58.171 56.287 0.002 0.000 0.981 23 K CB -0.919 31.587 32.500 0.011 0.000 0.746 23 K HN 0.192 nan 8.250 nan 0.000 0.444 24 T N -1.484 113.074 114.554 0.007 0.000 2.929 24 T HA -0.052 4.298 4.350 0.000 0.000 0.271 24 T C 1.534 176.234 174.700 -0.001 0.000 1.085 24 T CA 1.474 63.577 62.100 0.005 0.000 1.125 24 T CB -0.492 68.385 68.868 0.015 0.000 0.874 24 T HN 0.595 nan 8.240 nan 0.000 0.494 25 G N 0.245 109.046 108.800 0.001 0.000 2.162 25 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 25 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 25 G C 0.137 175.054 174.900 0.029 0.000 0.976 25 G CA 0.120 45.226 45.100 0.010 0.000 0.655 25 G HN 0.768 nan 8.290 nan 0.000 0.533 26 V N 0.968 120.897 119.914 0.025 0.000 2.686 26 V HA 0.444 4.564 4.120 0.000 0.000 0.295 26 V C 0.599 176.742 176.094 0.081 0.000 1.055 26 V CA 0.156 62.487 62.300 0.051 0.000 1.050 26 V CB 1.588 33.443 31.823 0.054 0.000 0.984 26 V HN 0.456 nan 8.190 nan 0.000 0.482 27 Q N 2.161 122.053 119.800 0.153 0.000 2.353 27 Q HA 0.555 4.896 4.340 0.000 0.000 0.268 27 Q C -0.985 175.211 176.000 0.326 0.000 1.045 27 Q CA -0.565 55.353 55.803 0.191 0.000 0.811 27 Q CB 2.449 31.316 28.738 0.214 0.000 1.305 27 Q HN 0.747 nan 8.270 nan 0.000 0.447 28 T N 1.309 115.994 114.554 0.218 0.000 2.824 28 T HA 0.497 4.848 4.350 0.000 0.000 0.282 28 T C -0.452 174.072 174.700 -0.293 0.000 0.993 28 T CA -0.669 61.472 62.100 0.069 0.000 0.967 28 T CB 1.272 70.231 68.868 0.151 0.000 0.960 28 T HN 0.450 nan 8.240 nan 0.000 0.441 29 V N 1.227 120.652 119.914 -0.815 0.000 2.769 29 V HA 0.837 4.957 4.120 0.000 0.000 0.312 29 V C -1.789 173.682 176.094 -1.038 0.000 1.058 29 V CA -0.974 60.773 62.300 -0.922 0.000 0.952 29 V CB 1.302 32.470 31.823 -1.092 0.000 1.019 29 V HN 0.828 nan 8.190 nan 0.000 0.445 30 Y N 1.480 121.520 120.300 -0.433 0.000 2.386 30 Y HA 0.731 5.281 4.550 0.000 0.000 0.334 30 Y C -0.124 175.687 175.900 -0.147 0.000 1.002 30 Y CA -0.504 57.458 58.100 -0.229 0.000 1.068 30 Y CB 2.089 40.404 38.460 -0.242 0.000 1.203 30 Y HN 0.909 nan 8.280 nan 0.000 0.443 31 E N 5.563 125.875 120.200 0.187 0.000 2.274 31 E HA 0.648 4.998 4.350 0.000 0.000 0.269 31 E C -1.351 175.421 176.600 0.288 0.000 0.891 31 E CA -0.759 55.820 56.400 0.298 0.000 0.784 31 E CB 1.198 31.217 29.700 0.531 0.000 1.225 31 E HN 0.718 nan 8.360 nan 0.000 0.412 32 M N 1.085 120.826 119.600 0.236 0.000 2.667 32 M HA 0.614 5.094 4.480 0.000 0.000 0.286 32 M C -1.162 175.271 176.300 0.221 0.000 1.270 32 M CA -0.871 54.517 55.300 0.145 0.000 0.826 32 M CB 2.111 34.724 32.600 0.022 0.000 1.743 32 M HN 0.218 nan 8.290 nan 0.000 0.460 33 T N 1.563 116.213 114.554 0.161 0.000 2.779 33 T HA 0.658 5.008 4.350 0.000 0.000 0.280 33 T C -0.571 174.171 174.700 0.069 0.000 0.987 33 T CA -0.549 61.645 62.100 0.157 0.000 0.966 33 T CB 1.706 70.694 68.868 0.201 0.000 0.933 33 T HN 0.496 nan 8.240 nan 0.000 0.442 34 V N 2.230 122.183 119.914 0.065 0.000 2.604 34 V HA 0.608 4.728 4.120 0.000 0.000 0.305 34 V C -0.218 175.871 176.094 -0.009 0.000 1.043 34 V CA -0.900 61.421 62.300 0.036 0.000 0.888 34 V CB 1.737 33.605 31.823 0.074 0.000 0.995 34 V HN 1.098 nan 8.190 nan 0.000 0.429 35 C N 5.275 124.555 119.300 -0.032 0.000 2.441 35 C HA 0.867 5.327 4.460 0.000 0.000 0.318 35 C C -0.644 174.287 174.990 -0.097 0.000 1.222 35 C CA -0.146 58.834 59.018 -0.064 0.000 1.474 35 C CB 0.923 28.631 27.740 -0.052 0.000 2.125 35 C HN 0.750 nan 8.230 nan 0.000 0.479 36 V N 7.095 126.916 119.914 -0.154 0.000 2.531 36 V HA 0.549 4.669 4.120 0.000 0.000 0.301 36 V C -0.573 175.353 176.094 -0.280 0.000 1.034 36 V CA -0.339 61.822 62.300 -0.232 0.000 0.865 36 V CB 1.759 33.372 31.823 -0.349 0.000 0.995 36 V HN 0.811 nan 8.190 nan 0.000 0.424 37 L N 5.989 127.081 121.223 -0.218 0.000 2.362 37 L HA 0.619 4.959 4.340 0.000 0.000 0.275 37 L C -0.787 175.972 176.870 -0.186 0.000 0.998 37 L CA -0.461 54.259 54.840 -0.201 0.000 0.820 37 L CB 1.969 43.982 42.059 -0.076 0.000 1.270 37 L HN 0.394 nan 8.230 nan 0.000 0.415 38 L N 2.671 123.697 121.223 -0.328 0.000 2.344 38 L HA 0.591 4.931 4.340 0.000 0.000 0.272 38 L C -0.245 176.608 176.870 -0.028 0.000 1.035 38 L CA -0.621 54.065 54.840 -0.257 0.000 0.807 38 L CB 1.924 43.712 42.059 -0.452 0.000 1.237 38 L HN 0.597 nan 8.230 nan 0.000 0.442 39 E N 0.212 120.419 120.200 0.012 0.000 2.369 39 E HA 0.771 5.121 4.350 0.000 0.000 0.270 39 E C -0.555 176.067 176.600 0.036 0.000 0.909 39 E CA -0.598 55.855 56.400 0.089 0.000 0.775 39 E CB 2.935 32.727 29.700 0.153 0.000 1.270 39 E HN 0.785 nan 8.360 nan 0.000 0.445 40 G N 0.877 109.727 108.800 0.083 0.000 2.351 40 G HA2 -0.035 3.925 3.960 0.000 0.000 0.279 40 G HA3 -0.035 3.925 3.960 0.000 0.000 0.279 40 G C -1.343 173.645 174.900 0.147 0.000 1.297 40 G CA -0.944 44.195 45.100 0.064 0.000 0.886 40 G HN 0.442 nan 8.290 nan 0.000 0.493 41 E N 0.906 121.209 120.200 0.171 0.000 1.999 41 E HA 0.281 4.631 4.350 0.000 0.000 0.296 41 E C 1.051 177.771 176.600 0.200 0.000 1.187 41 E CA 0.114 56.638 56.400 0.206 0.000 1.229 41 E CB -0.374 29.473 29.700 0.245 0.000 1.131 41 E HN 0.487 nan 8.360 nan 0.000 0.478 42 I N -2.528 118.145 120.570 0.172 0.000 4.081 42 I HA 0.198 4.368 4.170 0.000 0.000 0.333 42 I C 0.960 177.190 176.117 0.189 0.000 1.413 42 I CA -0.339 61.057 61.300 0.160 0.000 1.110 42 I CB 0.423 38.505 38.000 0.136 0.000 1.082 42 I HN -0.048 nan 8.210 nan 0.000 0.402 43 E N 2.148 122.454 120.200 0.177 0.000 2.147 43 E HA -0.237 4.114 4.350 0.000 0.000 0.199 43 E C 2.213 178.927 176.600 0.190 0.000 1.005 43 E CA 2.665 59.177 56.400 0.188 0.000 0.810 43 E CB -0.511 29.239 29.700 0.085 0.000 0.736 43 E HN 0.724 nan 8.360 nan 0.000 0.460 44 T N -1.650 112.966 114.554 0.104 0.000 3.025 44 T HA -0.149 4.201 4.350 0.000 0.000 0.270 44 T C 1.849 176.557 174.700 0.014 0.000 1.126 44 T CA 1.168 63.300 62.100 0.054 0.000 1.105 44 T CB -0.410 68.472 68.868 0.024 0.000 0.884 44 T HN 0.222 nan 8.240 nan 0.000 0.522 45 S N -0.119 115.568 115.700 -0.023 0.000 2.461 45 S HA 0.027 4.497 4.470 0.000 0.000 0.228 45 S C 1.620 176.087 174.600 -0.221 0.000 1.005 45 S CA 0.031 58.120 58.200 -0.185 0.000 0.942 45 S CB -0.705 62.274 63.200 -0.369 0.000 0.776 45 S HN 0.642 nan 8.310 nan 0.000 0.514 46 Y N 2.427 122.694 120.300 -0.056 0.000 2.389 46 Y HA 0.111 4.662 4.550 0.000 0.000 0.292 46 Y C 3.114 178.996 175.900 -0.030 0.000 1.117 46 Y CA 1.090 59.164 58.100 -0.043 0.000 1.195 46 Y CB -0.335 38.104 38.460 -0.035 0.000 1.076 46 Y HN 0.502 nan 8.280 nan 0.000 0.548 47 T N -2.385 112.252 114.554 0.139 0.000 3.033 47 T HA 0.063 4.413 4.350 0.000 0.000 0.248 47 T C 1.045 175.766 174.700 0.035 0.000 1.040 47 T CA 0.365 62.509 62.100 0.074 0.000 1.133 47 T CB -0.025 68.879 68.868 0.059 0.000 0.895 47 T HN 0.125 nan 8.240 nan 0.000 0.465 48 K N 1.522 121.935 120.400 0.021 0.000 2.564 48 K HA 0.675 4.995 4.320 0.000 0.000 0.205 48 K C 0.593 177.182 176.600 -0.018 0.000 1.053 48 K CA 0.008 56.296 56.287 0.001 0.000 1.072 48 K CB 0.754 33.256 32.500 0.002 0.000 0.822 48 K HN 0.333 nan 8.250 nan 0.000 0.497 49 A N 2.271 125.072 122.820 -0.032 0.000 2.665 49 A HA -0.211 4.109 4.320 0.000 0.000 0.301 49 A C -0.235 177.311 177.584 -0.064 0.000 1.509 49 A CA 1.239 53.240 52.037 -0.060 0.000 0.789 49 A CB -1.793 17.179 19.000 -0.047 0.000 1.024 49 A HN 0.564 nan 8.150 nan 0.000 0.460 50 D N -0.228 120.133 120.400 -0.064 0.000 2.411 50 D HA 0.402 5.042 4.640 0.000 0.000 0.225 50 D C 0.917 177.167 176.300 -0.084 0.000 1.156 50 D CA -0.380 53.585 54.000 -0.059 0.000 0.874 50 D CB 0.231 41.007 40.800 -0.041 0.000 1.034 50 D HN 0.241 nan 8.370 nan 0.000 0.502 51 N N 1.294 119.946 118.700 -0.081 0.000 2.461 51 N HA -0.098 4.642 4.740 0.000 0.000 0.188 51 N C 1.554 177.023 175.510 -0.069 0.000 1.134 51 N CA 0.254 53.249 53.050 -0.092 0.000 0.878 51 N CB 0.179 38.619 38.487 -0.079 0.000 0.972 51 N HN 0.453 nan 8.380 nan 0.000 0.456 52 S N -0.371 115.293 115.700 -0.060 0.000 2.447 52 S HA -0.089 4.381 4.470 0.000 0.000 0.233 52 S C 1.814 176.368 174.600 -0.077 0.000 1.006 52 S CA 0.957 59.123 58.200 -0.056 0.000 0.957 52 S CB -0.558 62.609 63.200 -0.055 0.000 0.773 52 S HN 0.158 nan 8.310 nan 0.000 0.507 53 V N -1.810 118.057 119.914 -0.077 0.000 3.649 53 V HA 0.498 4.618 4.120 0.000 0.000 0.275 53 V C 0.464 176.621 176.094 0.106 0.000 1.281 53 V CA -0.280 61.980 62.300 -0.065 0.000 1.143 53 V CB -0.906 30.913 31.823 -0.006 0.000 0.892 53 V HN 0.398 nan 8.190 nan 0.000 0.441 54 I N 1.266 121.833 120.570 -0.006 0.000 2.315 54 I HA 0.317 4.487 4.170 0.000 0.000 0.291 54 I C -0.168 175.973 176.117 0.040 0.000 1.006 54 I CA -0.390 60.888 61.300 -0.037 0.000 1.265 54 I CB 1.772 39.646 38.000 -0.209 0.000 1.387 54 I HN -0.060 nan 8.210 nan 0.000 0.475 55 V N 7.383 127.356 119.914 0.097 0.000 2.427 55 V HA 0.304 4.424 4.120 0.000 0.000 0.268 55 V C 0.766 176.937 176.094 0.129 0.000 1.046 55 V CA -0.570 61.741 62.300 0.018 0.000 0.970 55 V CB 0.938 32.637 31.823 -0.207 0.000 1.001 55 V HN 0.828 nan 8.190 nan 0.000 0.476 56 A N 4.171 127.044 122.820 0.089 0.000 2.477 56 A HA 0.309 4.629 4.320 0.000 0.000 0.246 56 A C 1.645 179.278 177.584 0.082 0.000 1.078 56 A CA 0.374 52.467 52.037 0.093 0.000 0.770 56 A CB 0.155 19.189 19.000 0.057 0.000 1.011 56 A HN 1.107 nan 8.150 nan 0.000 0.494 57 T N -0.315 114.293 114.554 0.090 0.000 2.822 57 T HA -0.230 4.120 4.350 0.000 0.000 0.270 57 T C 1.302 176.005 174.700 0.005 0.000 1.064 57 T CA 1.819 63.930 62.100 0.018 0.000 1.131 57 T CB -0.356 68.528 68.868 0.027 0.000 0.858 57 T HN 0.750 nan 8.240 nan 0.000 0.483 58 D N 0.935 121.354 120.400 0.031 0.000 2.178 58 D HA -0.087 4.553 4.640 0.000 0.000 0.202 58 D C 1.949 178.277 176.300 0.048 0.000 0.974 58 D CA 1.159 55.180 54.000 0.036 0.000 0.841 58 D CB -0.057 40.770 40.800 0.045 0.000 0.953 58 D HN 0.460 nan 8.370 nan 0.000 0.478 59 S N 0.129 115.868 115.700 0.064 0.000 2.436 59 S HA 0.009 4.479 4.470 0.000 0.000 0.228 59 S C 2.133 176.808 174.600 0.125 0.000 1.014 59 S CA 0.062 58.321 58.200 0.098 0.000 0.950 59 S CB 0.078 63.350 63.200 0.120 0.000 0.784 59 S HN 0.344 nan 8.310 nan 0.000 0.504 60 I N 1.703 122.323 120.570 0.083 0.000 2.226 60 I HA -0.216 3.954 4.170 0.000 0.000 0.245 60 I C 2.521 178.652 176.117 0.025 0.000 1.100 60 I CA 1.177 62.522 61.300 0.076 0.000 1.374 60 I CB -0.305 37.605 38.000 -0.150 0.000 1.057 60 I HN 0.261 nan 8.210 nan 0.000 0.413 61 K N 1.304 121.677 120.400 -0.044 0.000 1.991 61 K HA -0.231 4.089 4.320 0.000 0.000 0.212 61 K C 1.980 178.470 176.600 -0.183 0.000 1.049 61 K CA 2.000 58.196 56.287 -0.150 0.000 0.932 61 K CB -0.078 32.372 32.500 -0.084 0.000 0.717 61 K HN 0.201 nan 8.250 nan 0.000 0.441 62 N N 0.207 118.907 118.700 0.000 0.000 2.137 62 N HA -0.136 4.604 4.740 0.000 0.000 0.190 62 N C 1.679 177.221 175.510 0.053 0.000 1.017 62 N CA 1.830 54.935 53.050 0.091 0.000 0.859 62 N CB -0.761 37.790 38.487 0.106 0.000 1.002 62 N HN 0.271 nan 8.380 nan 0.000 0.428 63 T N 1.223 115.796 114.554 0.031 0.000 2.788 63 T HA 0.026 4.376 4.350 0.000 0.000 0.268 63 T C 2.053 176.721 174.700 -0.054 0.000 1.044 63 T CA 0.591 62.671 62.100 -0.034 0.000 1.139 63 T CB -0.129 68.748 68.868 0.015 0.000 0.867 63 T HN 0.183 nan 8.240 nan 0.000 0.454 64 I N -0.135 120.408 120.570 -0.045 0.000 2.252 64 I HA -0.162 4.008 4.170 0.000 0.000 0.245 64 I C 2.109 178.265 176.117 0.064 0.000 1.102 64 I CA 1.281 62.564 61.300 -0.028 0.000 1.385 64 I CB -0.361 37.558 38.000 -0.134 0.000 1.064 64 I HN 0.193 nan 8.210 nan 0.000 0.414 65 Y N 0.668 121.023 120.300 0.092 0.000 2.145 65 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 65 Y C 2.423 178.353 175.900 0.051 0.000 1.145 65 Y CA 1.147 59.290 58.100 0.072 0.000 1.148 65 Y CB -0.933 37.559 38.460 0.053 0.000 0.981 65 Y HN 0.071 nan 8.280 nan 0.000 0.507 66 I N -0.739 119.937 120.570 0.178 0.000 2.163 66 I HA -0.327 3.843 4.170 0.000 0.000 0.243 66 I C 2.207 178.352 176.117 0.047 0.000 1.085 66 I CA 1.892 63.239 61.300 0.078 0.000 1.347 66 I CB -0.700 37.312 38.000 0.020 0.000 1.044 66 I HN 0.174 nan 8.210 nan 0.000 0.408 67 T N 0.653 115.223 114.554 0.027 0.000 2.746 67 T HA -0.166 4.185 4.350 0.000 0.000 0.267 67 T C 2.058 176.886 174.700 0.214 0.000 1.039 67 T CA 1.411 63.541 62.100 0.050 0.000 1.142 67 T CB -0.379 68.468 68.868 -0.034 0.000 0.866 67 T HN 0.482 nan 8.240 nan 0.000 0.444 68 A N 1.600 124.583 122.820 0.272 0.000 1.933 68 A HA -0.124 4.196 4.320 0.000 0.000 0.218 68 A C 2.193 179.792 177.584 0.025 0.000 1.175 68 A CA 1.984 54.085 52.037 0.106 0.000 0.628 68 A CB -0.481 18.560 19.000 0.069 0.000 0.814 68 A HN 0.363 nan 8.150 nan 0.000 0.444 69 K N 0.249 120.688 120.400 0.064 0.000 2.057 69 K HA -0.101 4.219 4.320 0.000 0.000 0.206 69 K C 1.624 178.235 176.600 0.018 0.000 1.050 69 K CA 1.873 58.181 56.287 0.035 0.000 0.935 69 K CB -0.272 32.255 32.500 0.045 0.000 0.715 69 K HN 0.615 nan 8.250 nan 0.000 0.439 70 Q N 0.093 119.908 119.800 0.025 0.000 2.220 70 Q HA 0.229 4.569 4.340 0.000 0.000 0.205 70 Q C -0.595 175.412 176.000 0.012 0.000 0.865 70 Q CA -0.177 55.633 55.803 0.012 0.000 0.960 70 Q CB 0.510 29.250 28.738 0.004 0.000 1.097 70 Q HN 0.194 nan 8.270 nan 0.000 0.493 71 N N 0.893 119.605 118.700 0.020 0.000 2.610 71 N HA 0.330 5.070 4.740 0.000 0.000 0.264 71 N C -2.987 172.499 175.510 -0.038 0.000 1.348 71 N CA -1.538 51.524 53.050 0.020 0.000 0.819 71 N CB 2.181 40.728 38.487 0.100 0.000 1.521 71 N HN -0.175 nan 8.380 nan 0.000 0.497 72 P HA 0.013 nan 4.420 nan 0.000 0.266 72 P C 0.837 178.005 177.300 -0.220 0.000 1.195 72 P CA -0.087 62.916 63.100 -0.162 0.000 0.768 72 P CB 0.595 32.220 31.700 -0.125 0.000 0.838 73 V N -0.539 119.103 119.914 -0.453 0.000 3.621 73 V HA 0.227 4.347 4.120 0.000 0.000 0.285 73 V C 0.595 176.416 176.094 -0.454 0.000 1.346 73 V CA 0.461 62.360 62.300 -0.668 0.000 1.104 73 V CB -0.369 30.936 31.823 -0.863 0.000 0.913 73 V HN 0.625 nan 8.190 nan 0.000 0.432 74 T N 1.974 116.297 114.554 -0.385 0.000 2.912 74 T HA 0.597 4.947 4.350 0.000 0.000 0.299 74 T C -3.017 171.599 174.700 -0.141 0.000 1.052 74 T CA -1.482 60.454 62.100 -0.273 0.000 0.996 74 T CB 2.272 70.907 68.868 -0.389 0.000 1.070 74 T HN 0.289 nan 8.240 nan 0.000 0.465 75 P HA 0.296 nan 4.420 nan 0.000 0.274 75 P C -2.130 175.110 177.300 -0.100 0.000 1.237 75 P CA -1.340 61.727 63.100 -0.055 0.000 0.793 75 P CB 0.431 32.158 31.700 0.044 0.000 0.977 76 P HA -0.163 nan 4.420 nan 0.000 0.219 76 P C 1.107 178.320 177.300 -0.145 0.000 1.146 76 P CA 1.486 64.541 63.100 -0.075 0.000 0.808 76 P CB 0.139 31.785 31.700 -0.089 0.000 0.779 77 E N -0.314 119.681 120.200 -0.342 0.000 2.110 77 E HA -0.145 4.205 4.350 0.000 0.000 0.193 77 E C 1.994 178.322 176.600 -0.454 0.000 0.988 77 E CA 0.729 56.773 56.400 -0.594 0.000 0.804 77 E CB -1.072 27.748 29.700 -1.467 0.000 0.745 77 E HN 0.172 nan 8.360 nan 0.000 0.458 78 L N -0.272 120.764 121.223 -0.310 0.000 1.988 78 L HA -0.077 4.263 4.340 0.000 0.000 0.207 78 L C 2.025 178.857 176.870 -0.062 0.000 1.071 78 L CA 1.558 56.314 54.840 -0.140 0.000 0.744 78 L CB -0.671 41.364 42.059 -0.040 0.000 0.893 78 L HN 0.126 nan 8.230 nan 0.000 0.433 79 F N 0.871 120.724 119.950 -0.162 0.000 2.087 79 F HA -0.167 4.360 4.527 0.000 0.000 0.299 79 F C 2.187 177.924 175.800 -0.105 0.000 1.100 79 F CA 1.841 59.765 58.000 -0.127 0.000 1.226 79 F CB -1.130 37.792 39.000 -0.129 0.000 0.983 79 F HN 0.174 nan 8.300 nan 0.000 0.479 80 G N -1.141 107.540 108.800 -0.198 0.000 2.418 80 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 80 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 80 G C 1.835 176.596 174.900 -0.230 0.000 1.158 80 G CA 0.998 45.942 45.100 -0.260 0.000 0.771 80 G HN 0.446 nan 8.290 nan 0.000 0.545 81 S N 0.485 116.073 115.700 -0.186 0.000 2.355 81 S HA -0.039 4.431 4.470 0.000 0.000 0.222 81 S C 2.288 176.809 174.600 -0.132 0.000 1.031 81 S CA 0.902 59.020 58.200 -0.138 0.000 0.993 81 S CB -0.223 62.897 63.200 -0.133 0.000 0.859 81 S HN 0.369 nan 8.310 nan 0.000 0.453 82 I N 1.041 121.517 120.570 -0.156 0.000 2.127 82 I HA -0.199 3.971 4.170 0.000 0.000 0.241 82 I C 2.311 178.327 176.117 -0.167 0.000 1.075 82 I CA 0.861 62.081 61.300 -0.135 0.000 1.334 82 I CB -0.333 37.600 38.000 -0.111 0.000 1.040 82 I HN 0.221 nan 8.210 nan 0.000 0.405 83 L N 1.031 122.063 121.223 -0.319 0.000 2.012 83 L HA -0.148 4.192 4.340 0.000 0.000 0.210 83 L C 2.334 179.208 176.870 0.005 0.000 1.073 83 L CA 2.360 57.032 54.840 -0.281 0.000 0.748 83 L CB -1.359 40.379 42.059 -0.536 0.000 0.891 83 L HN 0.244 nan 8.230 nan 0.000 0.431 84 G N -2.317 106.470 108.800 -0.022 0.000 2.433 84 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 84 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 84 G C 1.477 176.423 174.900 0.077 0.000 1.186 84 G CA 1.137 46.271 45.100 0.057 0.000 0.779 84 G HN 0.398 nan 8.290 nan 0.000 0.543 85 T N 0.155 114.711 114.554 0.003 0.000 2.653 85 T HA -0.273 4.077 4.350 0.000 0.000 0.268 85 T C 2.014 176.699 174.700 -0.025 0.000 1.035 85 T CA 2.060 64.153 62.100 -0.012 0.000 1.154 85 T CB -0.466 68.383 68.868 -0.031 0.000 0.862 85 T HN 0.637 nan 8.240 nan 0.000 0.441 86 H N -0.038 118.943 119.070 -0.148 0.000 2.357 86 H HA -0.136 4.421 4.556 0.000 0.000 0.296 86 H C 1.864 177.008 175.328 -0.307 0.000 1.108 86 H CA 1.940 57.825 56.048 -0.273 0.000 1.273 86 H CB -0.470 29.035 29.762 -0.428 0.000 1.367 86 H HN 0.403 nan 8.280 nan 0.000 0.498 87 F N 0.457 120.401 119.950 -0.011 0.000 2.146 87 F HA -0.091 4.436 4.527 0.000 0.000 0.298 87 F C 2.614 178.392 175.800 -0.036 0.000 1.096 87 F CA 1.367 59.383 58.000 0.026 0.000 1.275 87 F CB -0.432 38.603 39.000 0.058 0.000 1.008 87 F HN 0.358 nan 8.300 nan 0.000 0.480 88 I N -1.877 118.739 120.570 0.076 0.000 2.546 88 I HA -0.127 4.043 4.170 0.000 0.000 0.255 88 I C 1.749 177.840 176.117 -0.044 0.000 1.163 88 I CA 1.555 62.867 61.300 0.020 0.000 1.457 88 I CB -0.541 37.472 38.000 0.021 0.000 1.092 88 I HN 0.166 nan 8.210 nan 0.000 0.434 89 E N 1.602 121.725 120.200 -0.129 0.000 2.112 89 E HA -0.179 4.171 4.350 0.000 0.000 0.190 89 E C 1.942 178.379 176.600 -0.271 0.000 0.979 89 E CA 0.901 57.201 56.400 -0.168 0.000 0.814 89 E CB 0.072 29.673 29.700 -0.165 0.000 0.762 89 E HN 0.441 nan 8.360 nan 0.000 0.460 90 K N -0.028 120.077 120.400 -0.491 0.000 2.365 90 K HA -0.024 4.296 4.320 0.000 0.000 0.197 90 K C -0.452 175.680 176.600 -0.781 0.000 1.042 90 K CA 0.553 56.415 56.287 -0.708 0.000 0.987 90 K CB 0.238 32.094 32.500 -1.073 0.000 0.779 90 K HN -0.051 nan 8.250 nan 0.000 0.484 91 Y N -0.006 120.233 120.300 -0.103 0.000 2.409 91 Y HA 0.342 4.892 4.550 0.000 0.000 0.343 91 Y C 0.591 176.492 175.900 0.003 0.000 0.973 91 Y CA -1.247 56.850 58.100 -0.005 0.000 1.064 91 Y CB 1.683 40.128 38.460 -0.024 0.000 1.207 91 Y HN -0.118 nan 8.280 nan 0.000 0.452 92 N N 0.758 119.606 118.700 0.246 0.000 2.300 92 N HA -0.146 4.594 4.740 0.000 0.000 0.179 92 N C 1.474 177.069 175.510 0.143 0.000 1.016 92 N CA 1.050 54.202 53.050 0.171 0.000 0.876 92 N CB -0.010 38.568 38.487 0.152 0.000 0.979 92 N HN 0.792 nan 8.380 nan 0.000 0.432 93 H N -0.312 118.730 119.070 -0.047 0.000 2.551 93 H HA 0.150 4.706 4.556 0.000 0.000 0.266 93 H C 0.299 175.322 175.328 -0.507 0.000 0.964 93 H CA -0.131 55.803 56.048 -0.190 0.000 1.180 93 H CB 0.034 29.778 29.762 -0.029 0.000 1.408 93 H HN -0.036 nan 8.280 nan 0.000 0.563 94 I N 3.450 123.626 120.570 -0.657 0.000 2.337 94 I HA 0.044 4.214 4.170 0.000 0.000 0.291 94 I C 0.655 176.495 176.117 -0.462 0.000 1.046 94 I CA -0.337 60.657 61.300 -0.509 0.000 1.324 94 I CB 0.768 38.611 38.000 -0.261 0.000 1.409 94 I HN 0.300 nan 8.210 nan 0.000 0.494 95 H N 4.565 123.628 119.070 -0.012 0.000 2.750 95 H HA 0.487 5.044 4.556 0.000 0.000 0.263 95 H C 0.419 175.730 175.328 -0.028 0.000 0.964 95 H CA 0.102 56.149 56.048 -0.002 0.000 1.205 95 H CB 1.197 30.969 29.762 0.016 0.000 1.454 95 H HN 0.614 nan 8.280 nan 0.000 0.503 96 A N 0.735 123.556 122.820 0.002 0.000 2.515 96 A HA 0.758 5.078 4.320 0.000 0.000 0.298 96 A C -1.132 176.305 177.584 -0.245 0.000 1.059 96 A CA -0.177 51.786 52.037 -0.124 0.000 0.698 96 A CB 1.665 20.608 19.000 -0.095 0.000 1.289 96 A HN 0.210 nan 8.150 nan 0.000 0.404 97 A N 1.864 124.450 122.820 -0.390 0.000 2.374 97 A HA 0.749 5.069 4.320 0.000 0.000 0.305 97 A C -1.181 176.082 177.584 -0.535 0.000 1.053 97 A CA -0.537 51.287 52.037 -0.355 0.000 0.726 97 A CB 0.881 19.804 19.000 -0.127 0.000 1.229 97 A HN 0.842 nan 8.150 nan 0.000 0.431 98 H N 2.099 121.103 119.070 -0.111 0.000 2.638 98 H HA 0.452 5.008 4.556 0.000 0.000 0.317 98 H C -1.082 174.177 175.328 -0.116 0.000 1.006 98 H CA -0.432 55.561 56.048 -0.092 0.000 1.222 98 H CB 1.494 31.207 29.762 -0.081 0.000 1.419 98 H HN 0.345 nan 8.280 nan 0.000 0.489 99 V N 3.791 123.690 119.914 -0.024 0.000 2.417 99 V HA 0.183 4.303 4.120 0.000 0.000 0.291 99 V C 0.225 176.292 176.094 -0.046 0.000 1.024 99 V CA -0.797 61.466 62.300 -0.062 0.000 0.861 99 V CB 1.661 33.424 31.823 -0.100 0.000 0.985 99 V HN 0.663 nan 8.190 nan 0.000 0.436 100 N N 3.720 122.393 118.700 -0.046 0.000 2.372 100 N HA 0.700 5.440 4.740 0.000 0.000 0.285 100 N C -1.251 174.236 175.510 -0.038 0.000 1.008 100 N CA -0.422 52.602 53.050 -0.045 0.000 0.880 100 N CB 1.307 39.768 38.487 -0.043 0.000 1.239 100 N HN 0.655 nan 8.380 nan 0.000 0.484 101 I N 2.877 123.420 120.570 -0.045 0.000 2.466 101 I HA 0.340 4.510 4.170 0.000 0.000 0.289 101 I C -0.872 175.196 176.117 -0.082 0.000 1.026 101 I CA -1.020 60.260 61.300 -0.033 0.000 1.078 101 I CB 1.985 39.988 38.000 0.004 0.000 1.249 101 I HN 0.143 nan 8.210 nan 0.000 0.429 102 V N 5.348 125.197 119.914 -0.109 0.000 2.357 102 V HA 0.280 4.400 4.120 0.000 0.000 0.284 102 V C -0.231 175.632 176.094 -0.386 0.000 1.018 102 V CA -0.548 61.621 62.300 -0.218 0.000 0.841 102 V CB 1.324 33.019 31.823 -0.213 0.000 0.991 102 V HN 0.803 nan 8.190 nan 0.000 0.437 103 C N 4.850 123.941 119.300 -0.349 0.000 2.347 103 C HA 0.544 5.004 4.460 0.000 0.000 0.353 103 C C 0.400 175.109 174.990 -0.468 0.000 1.273 103 C CA -0.942 57.863 59.018 -0.354 0.000 1.861 103 C CB -0.847 26.770 27.740 -0.205 0.000 2.420 103 C HN 0.868 nan 8.230 nan 0.000 0.542 104 H N 0.643 119.658 119.070 -0.092 0.000 2.487 104 H HA 0.407 4.963 4.556 0.000 0.000 0.333 104 H C 0.193 175.374 175.328 -0.246 0.000 1.114 104 H CA -0.291 55.646 56.048 -0.185 0.000 1.310 104 H CB 0.616 30.232 29.762 -0.242 0.000 1.462 104 H HN 0.510 nan 8.280 nan 0.000 0.516 105 R N 2.299 122.699 120.500 -0.166 0.000 2.316 105 R HA 0.067 4.407 4.340 0.000 0.000 0.314 105 R C -0.933 175.215 176.300 -0.253 0.000 1.069 105 R CA 0.150 56.160 56.100 -0.151 0.000 0.959 105 R CB 0.490 30.747 30.300 -0.072 0.000 0.987 105 R HN 0.664 nan 8.270 nan 0.000 0.446 106 W N 2.278 123.560 121.300 -0.030 0.000 2.492 106 W HA 0.167 4.827 4.660 0.000 0.000 0.287 106 W C -0.453 176.100 176.519 0.057 0.000 1.008 106 W CA -0.677 56.653 57.345 -0.026 0.000 1.557 106 W CB 1.958 31.283 29.460 -0.226 0.000 1.419 106 W HN 0.399 nan 8.180 nan 0.000 0.408 107 T N 3.081 117.873 114.554 0.397 0.000 2.794 107 T HA 0.163 4.513 4.350 0.000 0.000 0.296 107 T C 0.449 175.385 174.700 0.394 0.000 0.949 107 T CA -0.414 61.876 62.100 0.317 0.000 1.101 107 T CB 0.589 69.577 68.868 0.199 0.000 0.905 107 T HN 0.253 nan 8.240 nan 0.000 0.516 108 R N 3.665 124.385 120.500 0.367 0.000 2.583 108 R HA 0.105 4.445 4.340 0.000 0.000 0.274 108 R C 0.119 176.438 176.300 0.031 0.000 0.998 108 R CA 0.192 56.364 56.100 0.120 0.000 1.081 108 R CB 0.250 30.589 30.300 0.064 0.000 0.940 108 R HN 0.608 nan 8.270 nan 0.000 0.413 109 M N 3.006 122.558 119.600 -0.081 0.000 2.235 109 M HA 0.071 4.551 4.480 0.000 0.000 0.351 109 M C -0.584 175.708 176.300 -0.013 0.000 1.178 109 M CA 0.059 55.338 55.300 -0.036 0.000 1.143 109 M CB 1.182 33.723 32.600 -0.099 0.000 1.530 109 M HN 0.486 nan 8.290 nan 0.000 0.461 110 D N 4.043 124.449 120.400 0.009 0.000 2.443 110 D HA 0.316 4.956 4.640 0.000 0.000 0.221 110 D C -0.711 175.598 176.300 0.014 0.000 1.097 110 D CA -0.106 53.901 54.000 0.013 0.000 0.865 110 D CB 0.845 41.656 40.800 0.018 0.000 1.034 110 D HN 0.280 nan 8.370 nan 0.000 0.511 111 I N 2.717 123.300 120.570 0.022 0.000 2.307 111 I HA 0.117 4.288 4.170 0.000 0.000 0.289 111 I C 0.210 176.334 176.117 0.012 0.000 1.021 111 I CA -0.319 60.997 61.300 0.025 0.000 1.224 111 I CB 0.863 38.904 38.000 0.068 0.000 1.376 111 I HN 0.300 nan 8.210 nan 0.000 0.470 112 D N 5.418 125.823 120.400 0.008 0.000 2.835 112 D HA -0.167 4.473 4.640 0.000 0.000 0.230 112 D C 1.261 177.561 176.300 -0.001 0.000 1.130 112 D CA 1.360 55.362 54.000 0.003 0.000 0.738 112 D CB -1.108 39.691 40.800 -0.001 0.000 1.090 112 D HN 1.077 nan 8.370 nan 0.000 0.433 113 G N -0.741 108.061 108.800 0.003 0.000 2.245 113 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 113 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 113 G C 0.186 175.084 174.900 -0.004 0.000 0.985 113 G CA 0.971 46.072 45.100 0.002 0.000 0.625 113 G HN 0.537 nan 8.290 nan 0.000 0.536 114 K N 1.189 121.582 120.400 -0.012 0.000 2.244 114 K HA 0.586 4.906 4.320 0.000 0.000 0.260 114 K C -2.842 173.739 176.600 -0.032 0.000 0.951 114 K CA -2.311 53.960 56.287 -0.026 0.000 0.826 114 K CB 2.078 34.550 32.500 -0.045 0.000 1.108 114 K HN -0.010 nan 8.250 nan 0.000 0.433 115 P HA -0.130 nan 4.420 nan 0.000 0.264 115 P C -0.862 176.392 177.300 -0.077 0.000 1.183 115 P CA 0.184 63.264 63.100 -0.032 0.000 0.763 115 P CB 0.342 32.028 31.700 -0.022 0.000 0.807 116 H N 6.288 125.250 119.070 -0.180 0.000 2.620 116 H HA 0.116 4.672 4.556 0.000 0.000 0.313 116 H C -1.275 173.851 175.328 -0.337 0.000 1.075 116 H CA -1.995 53.892 56.048 -0.268 0.000 1.397 116 H CB 1.117 30.695 29.762 -0.307 0.000 1.446 116 H HN 0.303 nan 8.280 nan 0.000 0.493 117 P HA -0.178 nan 4.420 nan 0.000 0.217 117 P C 0.428 177.681 177.300 -0.079 0.000 1.148 117 P CA 1.762 64.724 63.100 -0.230 0.000 0.834 117 P CB 0.190 31.717 31.700 -0.288 0.000 0.783 118 H N -4.698 114.415 119.070 0.071 0.000 3.234 118 H HA 0.484 5.040 4.556 0.000 0.000 0.253 118 H C -0.734 174.370 175.328 -0.374 0.000 1.171 118 H CA -0.422 55.572 56.048 -0.089 0.000 0.990 118 H CB -0.020 29.789 29.762 0.078 0.000 2.344 118 H HN -0.166 nan 8.280 nan 0.000 0.713 119 S N 1.313 116.606 115.700 -0.678 0.000 2.502 119 S HA 0.585 5.055 4.470 0.000 0.000 0.304 119 S C -1.030 173.055 174.600 -0.859 0.000 1.097 119 S CA -0.493 57.309 58.200 -0.663 0.000 1.045 119 S CB 1.058 63.860 63.200 -0.664 0.000 1.019 119 S HN 0.277 nan 8.310 nan 0.000 0.481 120 F N 1.840 121.754 119.950 -0.061 0.000 2.611 120 F HA 0.729 5.256 4.527 0.000 0.000 0.324 120 F C -0.171 175.742 175.800 0.188 0.000 1.061 120 F CA -1.117 56.914 58.000 0.052 0.000 0.954 120 F CB 1.141 40.169 39.000 0.046 0.000 1.301 120 F HN 0.399 nan 8.300 nan 0.000 0.482 121 I N 1.095 121.977 120.570 0.520 0.000 2.686 121 I HA 0.532 4.702 4.170 0.000 0.000 0.295 121 I C -0.636 175.717 176.117 0.392 0.000 1.114 121 I CA -1.001 60.553 61.300 0.423 0.000 1.038 121 I CB 1.763 39.891 38.000 0.212 0.000 1.238 121 I HN 0.633 nan 8.210 nan 0.000 0.420 122 R N 5.601 126.227 120.500 0.210 0.000 3.268 122 R HA 0.135 4.475 4.340 0.000 0.000 0.217 122 R C 0.377 176.661 176.300 -0.026 0.000 1.568 122 R CA -0.026 55.997 56.100 -0.128 0.000 1.322 122 R CB -0.385 29.700 30.300 -0.358 0.000 1.280 122 R HN 0.670 nan 8.270 nan 0.000 0.667 123 D N 0.852 121.272 120.400 0.033 0.000 2.348 123 D HA -0.037 4.604 4.640 0.000 0.000 0.248 123 D C -0.633 175.680 176.300 0.021 0.000 1.142 123 D CA 0.151 54.177 54.000 0.044 0.000 0.904 123 D CB 0.090 40.936 40.800 0.076 0.000 0.901 123 D HN 0.317 nan 8.370 nan 0.000 0.523 124 S N -0.864 114.830 115.700 -0.011 0.000 2.735 124 S HA 0.046 4.516 4.470 0.000 0.000 0.279 124 S C -1.016 173.568 174.600 -0.028 0.000 0.989 124 S CA -0.609 57.587 58.200 -0.006 0.000 0.883 124 S CB 0.858 64.071 63.200 0.021 0.000 1.117 124 S HN -0.036 nan 8.310 nan 0.000 0.458 125 E N 1.521 121.711 120.200 -0.016 0.000 2.444 125 E HA 0.264 4.614 4.350 0.000 0.000 0.191 125 E C 0.300 176.902 176.600 0.003 0.000 1.041 125 E CA -0.000 56.390 56.400 -0.017 0.000 0.883 125 E CB 0.316 30.006 29.700 -0.018 0.000 1.024 125 E HN 0.521 nan 8.360 nan 0.000 0.470 126 E N 1.068 121.278 120.200 0.016 0.000 2.383 126 E HA 0.038 4.388 4.350 0.000 0.000 0.264 126 E C -0.435 176.185 176.600 0.033 0.000 1.050 126 E CA 0.073 56.496 56.400 0.039 0.000 0.896 126 E CB 0.504 30.248 29.700 0.073 0.000 0.982 126 E HN -0.115 nan 8.360 nan 0.000 0.424 127 K N 3.011 123.431 120.400 0.033 0.000 2.395 127 K HA 0.398 4.718 4.320 0.000 0.000 0.247 127 K C -0.634 175.984 176.600 0.029 0.000 0.973 127 K CA -0.908 55.369 56.287 -0.018 0.000 0.828 127 K CB 2.074 34.535 32.500 -0.066 0.000 1.272 127 K HN 0.486 nan 8.250 nan 0.000 0.439 128 R N 1.667 122.139 120.500 -0.046 0.000 2.439 128 R HA 0.335 4.675 4.340 0.000 0.000 0.310 128 R C -1.132 175.105 176.300 -0.105 0.000 0.955 128 R CA -0.254 55.830 56.100 -0.027 0.000 0.853 128 R CB 0.689 30.855 30.300 -0.223 0.000 1.171 128 R HN 0.701 nan 8.270 nan 0.000 0.449 129 N N 1.759 120.405 118.700 -0.090 0.000 2.381 129 N HA 0.586 5.326 4.740 0.000 0.000 0.294 129 N C -1.509 173.915 175.510 -0.142 0.000 1.216 129 N CA -0.910 52.067 53.050 -0.123 0.000 0.803 129 N CB 2.517 40.934 38.487 -0.116 0.000 1.372 129 N HN 0.354 nan 8.380 nan 0.000 0.500 130 V N -2.368 117.470 119.914 -0.127 0.000 2.888 130 V HA 0.551 4.671 4.120 0.000 0.000 0.309 130 V C -1.286 174.749 176.094 -0.099 0.000 1.114 130 V CA -0.770 61.453 62.300 -0.129 0.000 0.940 130 V CB 1.791 33.533 31.823 -0.135 0.000 1.021 130 V HN 0.730 nan 8.190 nan 0.000 0.426 131 Q N 2.507 122.255 119.800 -0.087 0.000 2.339 131 Q HA 0.733 5.073 4.340 0.000 0.000 0.268 131 Q C -1.857 174.127 176.000 -0.027 0.000 1.027 131 Q CA -0.567 55.205 55.803 -0.052 0.000 0.759 131 Q CB 2.157 30.866 28.738 -0.048 0.000 1.244 131 Q HN 0.860 nan 8.270 nan 0.000 0.464 132 V N 4.306 124.205 119.914 -0.026 0.000 2.407 132 V HA 0.331 4.451 4.120 0.000 0.000 0.291 132 V C -0.763 175.330 176.094 -0.002 0.000 1.018 132 V CA -0.775 61.513 62.300 -0.021 0.000 0.842 132 V CB 1.771 33.552 31.823 -0.070 0.000 0.996 132 V HN 0.746 nan 8.190 nan 0.000 0.426 133 D N 4.077 124.493 120.400 0.027 0.000 2.392 133 D HA 0.345 4.985 4.640 0.000 0.000 0.228 133 D C -0.566 175.710 176.300 -0.039 0.000 1.074 133 D CA -0.107 53.900 54.000 0.011 0.000 0.838 133 D CB 2.433 43.305 40.800 0.120 0.000 1.067 133 D HN 0.262 nan 8.370 nan 0.000 0.511 134 V N 3.345 123.186 119.914 -0.122 0.000 2.294 134 V HA 0.192 4.312 4.120 0.000 0.000 0.272 134 V C 0.284 176.321 176.094 -0.095 0.000 1.027 134 V CA -0.641 61.614 62.300 -0.075 0.000 0.823 134 V CB 1.346 33.131 31.823 -0.063 0.000 1.030 134 V HN 0.226 nan 8.190 nan 0.000 0.457 135 V N 3.612 123.503 119.914 -0.038 0.000 2.435 135 V HA 0.355 4.475 4.120 0.000 0.000 0.290 135 V C 0.398 176.503 176.094 0.019 0.000 1.030 135 V CA -0.882 61.410 62.300 -0.013 0.000 0.881 135 V CB 1.832 33.663 31.823 0.013 0.000 0.983 135 V HN 0.854 nan 8.190 nan 0.000 0.445 136 E N 2.826 123.052 120.200 0.044 0.000 2.480 136 E HA 0.276 4.626 4.350 0.000 0.000 0.258 136 E C 1.160 177.779 176.600 0.031 0.000 0.984 136 E CA 0.947 57.380 56.400 0.054 0.000 0.930 136 E CB 0.368 30.135 29.700 0.112 0.000 0.936 136 E HN 1.139 nan 8.360 nan 0.000 0.466 137 G N 4.235 113.051 108.800 0.027 0.000 2.273 137 G HA2 -0.318 3.642 3.960 0.000 0.000 0.280 137 G HA3 -0.318 3.642 3.960 0.000 0.000 0.280 137 G C 0.502 175.414 174.900 0.019 0.000 1.047 137 G CA 0.904 46.015 45.100 0.019 0.000 0.869 137 G HN 0.643 nan 8.290 nan 0.000 0.502 138 K N -1.580 118.836 120.400 0.026 0.000 2.618 138 K HA 0.462 4.782 4.320 0.000 0.000 0.205 138 K C 1.431 178.053 176.600 0.037 0.000 1.445 138 K CA 0.675 56.978 56.287 0.027 0.000 1.034 138 K CB 0.792 33.307 32.500 0.025 0.000 1.209 138 K HN 1.641 nan 8.250 nan 0.000 0.627 139 G N 1.416 110.242 108.800 0.043 0.000 2.512 139 G HA2 -0.259 3.701 3.960 0.000 0.000 0.240 139 G HA3 -0.259 3.701 3.960 0.000 0.000 0.240 139 G C -0.700 174.244 174.900 0.073 0.000 1.246 139 G CA -0.357 44.783 45.100 0.066 0.000 0.919 139 G HN 0.072 nan 8.290 nan 0.000 0.577 140 I N 1.273 121.916 120.570 0.121 0.000 2.478 140 I HA 0.340 4.510 4.170 0.000 0.000 0.287 140 I C -1.224 175.000 176.117 0.178 0.000 1.042 140 I CA -0.652 60.728 61.300 0.133 0.000 1.067 140 I CB 2.012 40.103 38.000 0.152 0.000 1.233 140 I HN 0.351 nan 8.210 nan 0.000 0.431 141 D N 7.620 128.093 120.400 0.122 0.000 2.193 141 D HA 0.577 5.217 4.640 0.000 0.000 0.244 141 D C -0.467 175.920 176.300 0.145 0.000 1.064 141 D CA -0.089 53.988 54.000 0.128 0.000 0.845 141 D CB 2.656 43.506 40.800 0.083 0.000 1.148 141 D HN 0.281 nan 8.370 nan 0.000 0.464 142 I N 1.795 122.498 120.570 0.221 0.000 2.478 142 I HA 0.243 4.413 4.170 0.000 0.000 0.287 142 I C -0.144 176.131 176.117 0.264 0.000 1.042 142 I CA -0.719 60.710 61.300 0.215 0.000 1.067 142 I CB 1.981 40.114 38.000 0.222 0.000 1.233 142 I HN -0.079 nan 8.210 nan 0.000 0.431 143 K N 3.866 124.321 120.400 0.092 0.000 2.339 143 K HA 0.505 4.825 4.320 0.000 0.000 0.264 143 K C -0.732 175.776 176.600 -0.153 0.000 0.986 143 K CA -0.195 56.079 56.287 -0.022 0.000 0.866 143 K CB 1.759 34.221 32.500 -0.064 0.000 1.103 143 K HN 0.510 nan 8.250 nan 0.000 0.441 144 S N 0.996 116.472 115.700 -0.373 0.000 2.608 144 S HA 0.665 5.135 4.470 0.000 0.000 0.291 144 S C -0.972 172.887 174.600 -1.235 0.000 1.146 144 S CA -0.767 57.033 58.200 -0.667 0.000 1.043 144 S CB 1.487 64.368 63.200 -0.531 0.000 1.037 144 S HN 0.709 nan 8.310 nan 0.000 0.520 145 S N 0.667 115.837 115.700 -0.884 0.000 2.595 145 S HA 0.660 5.130 4.470 0.000 0.000 0.270 145 S C -1.636 172.888 174.600 -0.127 0.000 1.145 145 S CA -1.108 56.666 58.200 -0.709 0.000 0.825 145 S CB 0.390 63.353 63.200 -0.395 0.000 1.107 145 S HN 0.717 nan 8.310 nan 0.000 0.461 146 L N -0.253 121.033 121.223 0.105 0.000 2.362 146 L HA 1.035 5.375 4.340 0.000 0.000 0.271 146 L C -0.363 176.564 176.870 0.095 0.000 1.002 146 L CA -0.457 54.520 54.840 0.228 0.000 0.818 146 L CB 1.902 44.184 42.059 0.372 0.000 1.298 146 L HN 1.049 nan 8.230 nan 0.000 0.420 147 S N -0.279 115.464 115.700 0.071 0.000 2.638 147 S HA 0.831 5.301 4.470 0.000 0.000 0.274 147 S C 0.415 175.032 174.600 0.029 0.000 1.157 147 S CA -0.357 57.860 58.200 0.028 0.000 0.826 147 S CB 1.139 64.337 63.200 -0.003 0.000 1.139 147 S HN 2.151 nan 8.310 nan 0.000 0.474 148 G N -0.298 108.508 108.800 0.010 0.000 2.176 148 G HA2 -0.187 3.773 3.960 0.000 0.000 0.252 148 G HA3 -0.187 3.773 3.960 0.000 0.000 0.252 148 G C -0.382 174.521 174.900 0.005 0.000 1.024 148 G CA 0.307 45.409 45.100 0.004 0.000 0.755 148 G HN 1.325 nan 8.290 nan 0.000 0.507 149 L N 1.750 122.974 121.223 0.000 0.000 2.259 149 L HA 0.723 5.064 4.340 0.000 0.000 0.288 149 L C 0.226 177.058 176.870 -0.063 0.000 1.051 149 L CA -0.185 54.644 54.840 -0.018 0.000 0.824 149 L CB 1.161 43.212 42.059 -0.012 0.000 1.206 149 L HN 0.055 nan 8.230 nan 0.000 0.429 150 T N 5.437 119.954 114.554 -0.062 0.000 2.771 150 T HA 0.649 4.999 4.350 0.000 0.000 0.281 150 T C -0.487 174.142 174.700 -0.119 0.000 0.982 150 T CA -0.320 61.729 62.100 -0.084 0.000 0.978 150 T CB 1.139 69.981 68.868 -0.043 0.000 0.930 150 T HN 0.525 nan 8.240 nan 0.000 0.447 151 V N 2.414 122.203 119.914 -0.208 0.000 3.040 151 V HA 0.912 5.033 4.120 0.000 0.000 0.312 151 V C -1.025 174.972 176.094 -0.161 0.000 1.115 151 V CA -1.205 60.934 62.300 -0.269 0.000 0.998 151 V CB 2.037 33.461 31.823 -0.665 0.000 1.042 151 V HN 0.831 nan 8.190 nan 0.000 0.433 152 L N 2.410 123.639 121.223 0.010 0.000 2.482 152 L HA 0.771 5.111 4.340 0.000 0.000 0.263 152 L C -0.949 176.037 176.870 0.193 0.000 0.957 152 L CA -0.546 54.355 54.840 0.102 0.000 0.836 152 L CB 2.088 44.113 42.059 -0.057 0.000 1.324 152 L HN 1.050 nan 8.230 nan 0.000 0.406 153 K N 1.520 122.018 120.400 0.163 0.000 2.345 153 K HA 0.470 4.791 4.320 0.000 0.000 0.255 153 K C -0.052 176.499 176.600 -0.081 0.000 0.934 153 K CA -0.229 56.069 56.287 0.018 0.000 0.801 153 K CB 1.940 34.352 32.500 -0.147 0.000 1.137 153 K HN 0.561 nan 8.250 nan 0.000 0.424 154 S N 1.072 116.717 115.700 -0.091 0.000 2.562 154 S HA -0.011 4.459 4.470 0.000 0.000 0.221 154 S C 0.640 175.183 174.600 -0.095 0.000 0.975 154 S CA 0.427 58.550 58.200 -0.128 0.000 0.918 154 S CB -0.107 63.039 63.200 -0.090 0.000 0.772 154 S HN 0.802 nan 8.310 nan 0.000 0.531 155 T N 0.407 114.919 114.554 -0.071 0.000 2.677 155 T HA 0.420 4.771 4.350 0.000 0.000 0.305 155 T C -1.657 173.015 174.700 -0.047 0.000 1.569 155 T CA -0.496 61.584 62.100 -0.034 0.000 0.984 155 T CB 0.397 69.264 68.868 -0.002 0.000 1.629 155 T HN 0.015 nan 8.240 nan 0.000 0.494 156 N N 0.401 119.094 118.700 -0.011 0.000 2.780 156 N HA -0.109 4.631 4.740 0.000 0.000 0.247 156 N C -1.235 174.247 175.510 -0.048 0.000 1.076 156 N CA 1.439 54.477 53.050 -0.020 0.000 0.688 156 N CB -1.249 37.206 38.487 -0.053 0.000 0.957 156 N HN 0.739 nan 8.380 nan 0.000 0.551 157 S N -0.364 115.331 115.700 -0.007 0.000 2.562 157 S HA 0.634 5.104 4.470 0.000 0.000 0.274 157 S C -1.243 173.388 174.600 0.050 0.000 1.160 157 S CA -0.625 57.565 58.200 -0.017 0.000 0.933 157 S CB 1.049 64.213 63.200 -0.060 0.000 1.100 157 S HN 0.242 nan 8.310 nan 0.000 0.468 158 Q N 2.098 121.937 119.800 0.064 0.000 2.528 158 Q HA 0.745 5.085 4.340 0.000 0.000 0.289 158 Q C -1.798 174.272 176.000 0.117 0.000 1.091 158 Q CA -0.881 54.983 55.803 0.101 0.000 0.797 158 Q CB 2.084 30.920 28.738 0.163 0.000 1.466 158 Q HN 0.537 nan 8.270 nan 0.000 0.436 159 F N 2.541 122.411 119.950 -0.134 0.000 3.152 159 F HA 0.497 5.024 4.527 0.000 0.000 0.367 159 F C -2.117 173.688 175.800 0.008 0.000 1.272 159 F CA -0.555 57.359 58.000 -0.143 0.000 1.172 159 F CB 0.951 39.898 39.000 -0.088 0.000 1.552 159 F HN 0.647 nan 8.300 nan 0.000 0.616 160 W N 3.298 124.353 121.300 -0.408 0.000 3.137 160 W HA 0.588 5.249 4.660 0.000 0.000 0.324 160 W C 0.231 176.455 176.519 -0.492 0.000 1.253 160 W CA -1.338 55.653 57.345 -0.590 0.000 1.183 160 W CB 1.182 30.072 29.460 -0.950 0.000 1.424 160 W HN 1.183 nan 8.180 nan 0.000 0.566 161 G N 0.986 109.635 108.800 -0.251 0.000 2.141 161 G HA2 -0.236 3.724 3.960 0.000 0.000 0.231 161 G HA3 -0.236 3.724 3.960 0.000 0.000 0.231 161 G C -0.424 174.267 174.900 -0.347 0.000 0.984 161 G CA 0.164 45.175 45.100 -0.150 0.000 0.660 161 G HN 0.950 nan 8.290 nan 0.000 0.525 162 F N -0.327 119.434 119.950 -0.315 0.000 2.380 162 F HA 0.755 5.282 4.527 0.000 0.000 0.325 162 F C 0.863 176.592 175.800 -0.118 0.000 1.136 162 F CA -1.919 55.925 58.000 -0.261 0.000 1.171 162 F CB 0.610 39.355 39.000 -0.425 0.000 1.230 162 F HN 0.125 nan 8.300 nan 0.000 0.554 163 L N 2.957 124.252 121.223 0.121 0.000 2.525 163 L HA 0.193 4.533 4.340 0.000 0.000 0.278 163 L C -0.319 176.632 176.870 0.135 0.000 1.218 163 L CA 0.202 55.093 54.840 0.084 0.000 0.878 163 L CB 0.206 42.327 42.059 0.102 0.000 1.127 163 L HN 0.766 nan 8.230 nan 0.000 0.492 164 R N 4.133 124.667 120.500 0.056 0.000 2.534 164 R HA 0.482 4.822 4.340 0.000 0.000 0.301 164 R C -1.331 175.016 176.300 0.078 0.000 0.961 164 R CA -0.785 55.362 56.100 0.079 0.000 0.871 164 R CB 1.823 32.126 30.300 0.006 0.000 1.170 164 R HN 0.739 nan 8.270 nan 0.000 0.446 165 D N 0.220 120.684 120.400 0.107 0.000 3.236 165 D HA -0.068 4.572 4.640 0.000 0.000 0.325 165 D C 0.345 176.680 176.300 0.058 0.000 1.352 165 D CA -0.646 53.410 54.000 0.093 0.000 0.979 165 D CB -0.024 40.864 40.800 0.146 0.000 1.410 165 D HN 0.422 nan 8.370 nan 0.000 0.588 166 E N -0.481 119.713 120.200 -0.011 0.000 2.526 166 E HA -0.100 4.250 4.350 0.000 0.000 0.198 166 E C 0.112 176.498 176.600 -0.357 0.000 1.091 166 E CA 0.603 56.888 56.400 -0.190 0.000 0.880 166 E CB -0.416 29.120 29.700 -0.274 0.000 0.873 166 E HN 0.532 nan 8.360 nan 0.000 0.527 167 Y N 0.508 120.828 120.300 0.033 0.000 2.445 167 Y HA 0.217 4.767 4.550 0.000 0.000 0.247 167 Y C 0.748 176.672 175.900 0.040 0.000 1.129 167 Y CA -0.072 58.047 58.100 0.032 0.000 1.251 167 Y CB 0.911 39.390 38.460 0.030 0.000 1.176 167 Y HN -0.139 nan 8.280 nan 0.000 0.522 168 T N 0.462 115.113 114.554 0.162 0.000 2.856 168 T HA 0.266 4.616 4.350 0.000 0.000 0.292 168 T C 1.074 175.834 174.700 0.100 0.000 0.980 168 T CA 0.577 62.764 62.100 0.145 0.000 1.091 168 T CB 1.091 70.066 68.868 0.179 0.000 0.936 168 T HN 0.407 nan 8.240 nan 0.000 0.503 169 T N 0.119 114.729 114.554 0.093 0.000 3.046 169 T HA 0.191 4.541 4.350 0.000 0.000 0.270 169 T C 0.378 175.120 174.700 0.069 0.000 0.920 169 T CA -0.490 61.648 62.100 0.065 0.000 0.874 169 T CB -0.185 68.705 68.868 0.038 0.000 1.214 169 T HN 0.324 nan 8.240 nan 0.000 0.536 170 L N 2.949 124.221 121.223 0.082 0.000 2.499 170 L HA 0.379 4.719 4.340 0.000 0.000 0.273 170 L C -0.056 176.927 176.870 0.189 0.000 1.195 170 L CA 0.251 55.133 54.840 0.069 0.000 0.882 170 L CB 0.231 42.260 42.059 -0.050 0.000 1.133 170 L HN 0.084 nan 8.230 nan 0.000 0.483 171 K N 4.689 125.174 120.400 0.141 0.000 2.172 171 K HA 0.251 4.571 4.320 0.000 0.000 0.276 171 K C -0.344 176.393 176.600 0.229 0.000 1.013 171 K CA -0.589 55.801 56.287 0.172 0.000 0.913 171 K CB 0.796 33.364 32.500 0.114 0.000 1.055 171 K HN 0.645 nan 8.250 nan 0.000 0.461 172 E N 1.138 121.458 120.200 0.200 0.000 2.437 172 E HA -0.034 4.316 4.350 0.000 0.000 0.263 172 E C -0.146 176.449 176.600 -0.008 0.000 1.030 172 E CA 0.620 57.053 56.400 0.055 0.000 0.934 172 E CB 0.957 30.586 29.700 -0.119 0.000 0.943 172 E HN 0.362 nan 8.360 nan 0.000 0.444 173 T N 1.671 116.108 114.554 -0.196 0.000 2.916 173 T HA 0.270 4.620 4.350 0.000 0.000 0.305 173 T C -0.632 173.964 174.700 -0.173 0.000 1.119 173 T CA -0.666 61.431 62.100 -0.005 0.000 1.008 173 T CB 0.653 69.605 68.868 0.141 0.000 1.129 173 T HN 0.570 nan 8.240 nan 0.000 0.480 174 W N 1.636 123.057 121.300 0.201 0.000 3.008 174 W HA 0.294 4.954 4.660 0.000 0.000 0.355 174 W C 0.042 176.654 176.519 0.156 0.000 1.095 174 W CA -0.285 57.177 57.345 0.196 0.000 1.738 174 W CB 0.667 30.173 29.460 0.077 0.000 1.091 174 W HN 0.574 nan 8.180 nan 0.000 0.574 175 D N 0.681 121.255 120.400 0.289 0.000 2.763 175 D HA 0.234 4.874 4.640 0.000 0.000 0.235 175 D C -0.595 175.800 176.300 0.157 0.000 1.334 175 D CA -0.114 54.001 54.000 0.192 0.000 0.950 175 D CB 1.430 42.336 40.800 0.177 0.000 1.433 175 D HN -0.022 nan 8.370 nan 0.000 0.580 176 R N 2.502 123.062 120.500 0.100 0.000 2.781 176 R HA 0.636 4.976 4.340 0.000 0.000 0.269 176 R C -1.086 175.203 176.300 -0.018 0.000 1.025 176 R CA -0.849 55.292 56.100 0.068 0.000 0.914 176 R CB 0.725 31.083 30.300 0.097 0.000 1.236 176 R HN 0.249 nan 8.270 nan 0.000 0.465 177 I N 1.804 122.325 120.570 -0.082 0.000 2.365 177 I HA 0.278 4.448 4.170 0.000 0.000 0.291 177 I C -0.700 175.380 176.117 -0.063 0.000 1.004 177 I CA -1.018 60.178 61.300 -0.173 0.000 1.311 177 I CB 1.588 39.347 38.000 -0.401 0.000 1.401 177 I HN 0.403 nan 8.210 nan 0.000 0.491 178 L N 6.449 127.645 121.223 -0.045 0.000 2.342 178 L HA 0.523 4.863 4.340 0.000 0.000 0.276 178 L C -0.545 176.416 176.870 0.151 0.000 0.997 178 L CA 0.341 55.212 54.840 0.052 0.000 0.838 178 L CB 1.459 43.534 42.059 0.026 0.000 1.224 178 L HN 0.536 nan 8.230 nan 0.000 0.416 179 S N 2.996 118.769 115.700 0.121 0.000 2.538 179 S HA 0.883 5.353 4.470 0.000 0.000 0.288 179 S C -0.808 173.817 174.600 0.041 0.000 1.108 179 S CA -0.230 58.031 58.200 0.102 0.000 0.971 179 S CB 1.444 64.742 63.200 0.164 0.000 1.041 179 S HN 0.829 nan 8.310 nan 0.000 0.483 180 T N 2.225 116.756 114.554 -0.039 0.000 2.786 180 T HA 0.424 4.774 4.350 0.000 0.000 0.316 180 T C -2.248 172.389 174.700 -0.106 0.000 1.503 180 T CA -0.617 61.440 62.100 -0.072 0.000 1.019 180 T CB 1.336 70.168 68.868 -0.060 0.000 1.415 180 T HN 0.553 nan 8.240 nan 0.000 0.496 181 D N 1.188 121.544 120.400 -0.074 0.000 2.193 181 D HA 0.589 5.229 4.640 0.000 0.000 0.249 181 D C -0.578 175.695 176.300 -0.046 0.000 1.034 181 D CA -0.097 53.866 54.000 -0.062 0.000 0.902 181 D CB 1.912 42.688 40.800 -0.040 0.000 1.182 181 D HN 0.290 nan 8.370 nan 0.000 0.436 182 V N 2.076 121.970 119.914 -0.033 0.000 2.448 182 V HA 0.242 4.362 4.120 0.000 0.000 0.295 182 V C -0.455 175.661 176.094 0.037 0.000 1.025 182 V CA -0.670 61.644 62.300 0.023 0.000 0.859 182 V CB 1.956 33.799 31.823 0.034 0.000 0.988 182 V HN 0.405 nan 8.190 nan 0.000 0.431 183 D N 3.942 124.372 120.400 0.051 0.000 2.462 183 D HA 0.659 5.300 4.640 0.000 0.000 0.245 183 D C -0.512 175.758 176.300 -0.049 0.000 1.122 183 D CA -0.047 53.957 54.000 0.006 0.000 0.864 183 D CB 1.848 42.648 40.800 -0.001 0.000 1.098 183 D HN 0.708 nan 8.370 nan 0.000 0.541 184 A N 2.762 125.517 122.820 -0.109 0.000 2.319 184 A HA 0.677 4.997 4.320 0.000 0.000 0.310 184 A C -0.353 177.156 177.584 -0.126 0.000 1.152 184 A CA -0.565 51.285 52.037 -0.312 0.000 0.783 184 A CB 1.165 19.845 19.000 -0.532 0.000 1.184 184 A HN 0.338 nan 8.150 nan 0.000 0.474 185 T N 2.419 116.870 114.554 -0.170 0.000 2.812 185 T HA 0.578 4.928 4.350 0.000 0.000 0.282 185 T C -0.784 173.883 174.700 -0.055 0.000 0.990 185 T CA -0.123 61.839 62.100 -0.230 0.000 0.960 185 T CB 0.477 69.224 68.868 -0.201 0.000 0.948 185 T HN 0.736 nan 8.240 nan 0.000 0.438 186 W N 2.178 123.381 121.300 -0.161 0.000 2.529 186 W HA 0.724 5.384 4.660 0.000 0.000 0.321 186 W C -0.366 176.013 176.519 -0.233 0.000 1.047 186 W CA -1.220 55.984 57.345 -0.235 0.000 1.216 186 W CB 0.840 30.105 29.460 -0.326 0.000 1.357 186 W HN 0.572 nan 8.180 nan 0.000 0.489 187 Q N 3.156 122.901 119.800 -0.092 0.000 2.325 187 Q HA 0.343 4.683 4.340 0.000 0.000 0.262 187 Q C -1.094 174.859 176.000 -0.078 0.000 0.968 187 Q CA -0.564 55.199 55.803 -0.066 0.000 0.877 187 Q CB 0.985 29.711 28.738 -0.020 0.000 1.253 187 Q HN 0.642 nan 8.270 nan 0.000 0.448 188 W N 3.236 124.600 121.300 0.107 0.000 2.184 188 W HA 0.209 4.870 4.660 0.000 0.000 0.338 188 W C 0.445 176.896 176.519 -0.112 0.000 1.257 188 W CA -0.382 57.009 57.345 0.077 0.000 1.243 188 W CB 0.556 30.172 29.460 0.260 0.000 1.122 188 W HN 0.439 nan 8.180 nan 0.000 0.585 189 K N 4.170 124.583 120.400 0.022 0.000 2.451 189 K HA -0.100 4.220 4.320 0.000 0.000 0.280 189 K C 0.484 176.830 176.600 -0.424 0.000 1.020 189 K CA -0.360 55.831 56.287 -0.161 0.000 1.008 189 K CB 0.321 32.731 32.500 -0.149 0.000 0.917 189 K HN 0.609 nan 8.250 nan 0.000 0.478 190 N N 3.564 122.122 118.700 -0.237 0.000 2.232 190 N HA -0.144 4.596 4.740 0.000 0.000 0.251 190 N C -1.291 174.008 175.510 -0.351 0.000 1.242 190 N CA 0.693 53.619 53.050 -0.208 0.000 0.837 190 N CB 0.101 38.553 38.487 -0.060 0.000 1.079 190 N HN 0.325 nan 8.380 nan 0.000 0.461 191 F N 0.986 120.985 119.950 0.081 0.000 2.458 191 F HA 0.188 4.716 4.527 0.000 0.000 0.336 191 F C 1.777 177.611 175.800 0.057 0.000 1.114 191 F CA -0.685 57.361 58.000 0.077 0.000 0.987 191 F CB 1.651 40.700 39.000 0.083 0.000 1.130 191 F HN 0.558 nan 8.300 nan 0.000 0.458 192 S N 1.423 117.263 115.700 0.234 0.000 2.370 192 S HA 0.193 4.663 4.470 0.000 0.000 0.226 192 S C 0.873 175.543 174.600 0.117 0.000 1.033 192 S CA 0.925 59.207 58.200 0.137 0.000 1.011 192 S CB -0.480 62.787 63.200 0.111 0.000 0.852 192 S HN 0.964 nan 8.310 nan 0.000 0.457 193 G N -0.920 107.956 108.800 0.127 0.000 2.548 193 G HA2 0.518 4.478 3.960 0.000 0.000 0.301 193 G HA3 0.518 4.478 3.960 0.000 0.000 0.301 193 G C 0.015 174.942 174.900 0.044 0.000 1.349 193 G CA -0.350 44.793 45.100 0.071 0.000 0.792 193 G HN 0.189 nan 8.290 nan 0.000 0.481 194 L N -0.508 120.719 121.223 0.006 0.000 2.051 194 L HA -0.207 4.133 4.340 0.000 0.000 0.214 194 L C 3.087 179.936 176.870 -0.036 0.000 1.076 194 L CA 2.128 56.952 54.840 -0.027 0.000 0.758 194 L CB -0.096 41.944 42.059 -0.032 0.000 0.890 194 L HN 0.696 nan 8.230 nan 0.000 0.433 195 Q N 0.011 119.801 119.800 -0.018 0.000 2.030 195 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 195 Q C 2.030 178.008 176.000 -0.037 0.000 0.986 195 Q CA 2.073 57.859 55.803 -0.027 0.000 0.843 195 Q CB -0.139 28.592 28.738 -0.012 0.000 0.904 195 Q HN 0.381 nan 8.270 nan 0.000 0.420 196 E N -1.165 119.044 120.200 0.014 0.000 2.118 196 E HA -0.176 4.174 4.350 0.000 0.000 0.195 196 E C 1.793 178.368 176.600 -0.041 0.000 0.992 196 E CA 1.270 57.712 56.400 0.070 0.000 0.804 196 E CB 0.101 29.958 29.700 0.262 0.000 0.741 196 E HN 0.226 nan 8.360 nan 0.000 0.458 197 V N 1.062 120.870 119.914 -0.176 0.000 2.307 197 V HA -0.254 3.866 4.120 0.000 0.000 0.245 197 V C 2.359 178.357 176.094 -0.161 0.000 1.045 197 V CA 1.844 63.934 62.300 -0.350 0.000 1.024 197 V CB -0.457 31.195 31.823 -0.285 0.000 0.651 197 V HN 0.264 nan 8.190 nan 0.000 0.449 198 R N 0.608 121.041 120.500 -0.111 0.000 2.096 198 R HA -0.154 4.186 4.340 0.000 0.000 0.235 198 R C 2.562 178.779 176.300 -0.139 0.000 1.127 198 R CA 1.703 57.751 56.100 -0.087 0.000 0.968 198 R CB -0.771 29.487 30.300 -0.071 0.000 0.861 198 R HN 0.644 nan 8.270 nan 0.000 0.440 199 S N 0.135 115.716 115.700 -0.198 0.000 2.442 199 S HA -0.163 4.307 4.470 0.000 0.000 0.236 199 S C 1.080 175.400 174.600 -0.467 0.000 1.007 199 S CA 1.149 59.162 58.200 -0.312 0.000 0.965 199 S CB -0.190 62.798 63.200 -0.353 0.000 0.773 199 S HN 0.498 nan 8.310 nan 0.000 0.504 200 H N -0.595 118.318 119.070 -0.263 0.000 2.528 200 H HA 0.439 4.995 4.556 0.000 0.000 0.282 200 H C 1.466 176.400 175.328 -0.656 0.000 1.097 200 H CA 0.088 55.879 56.048 -0.428 0.000 1.121 200 H CB 0.568 30.003 29.762 -0.546 0.000 1.590 200 H HN 0.185 nan 8.280 nan 0.000 0.553 201 V N 1.612 121.360 119.914 -0.277 0.000 2.317 201 V HA -0.220 3.900 4.120 0.000 0.000 0.251 201 V C -0.564 175.452 176.094 -0.130 0.000 1.065 201 V CA 2.076 64.299 62.300 -0.127 0.000 1.049 201 V CB -0.831 30.998 31.823 0.009 0.000 0.651 201 V HN 0.405 nan 8.190 nan 0.000 0.450 202 P HA -0.117 nan 4.420 nan 0.000 0.220 202 P C 1.539 178.826 177.300 -0.022 0.000 1.148 202 P CA 1.147 64.228 63.100 -0.031 0.000 0.803 202 P CB -0.074 31.612 31.700 -0.023 0.000 0.782 203 K N -1.569 118.736 120.400 -0.157 0.000 2.148 203 K HA -0.095 4.225 4.320 0.000 0.000 0.204 203 K C 1.780 178.450 176.600 0.117 0.000 1.050 203 K CA 1.160 57.409 56.287 -0.063 0.000 0.942 203 K CB -0.608 31.797 32.500 -0.159 0.000 0.724 203 K HN 0.153 nan 8.250 nan 0.000 0.446 204 F N 2.541 122.584 119.950 0.155 0.000 1.997 204 F HA -0.228 4.299 4.527 0.000 0.000 0.296 204 F C 2.221 178.235 175.800 0.358 0.000 1.160 204 F CA 1.298 59.446 58.000 0.246 0.000 1.176 204 F CB -1.197 37.836 39.000 0.054 0.000 0.964 204 F HN 0.023 nan 8.300 nan 0.000 0.484 205 D N 0.151 120.817 120.400 0.443 0.000 2.149 205 D HA -0.208 4.432 4.640 0.000 0.000 0.194 205 D C 2.261 178.822 176.300 0.434 0.000 1.001 205 D CA 1.656 55.900 54.000 0.407 0.000 0.849 205 D CB -0.772 40.185 40.800 0.262 0.000 0.939 205 D HN 0.263 nan 8.370 nan 0.000 0.449 206 A N 0.330 123.330 122.820 0.300 0.000 1.877 206 A HA -0.177 4.143 4.320 0.000 0.000 0.216 206 A C 2.407 180.087 177.584 0.161 0.000 1.186 206 A CA 2.335 54.492 52.037 0.201 0.000 0.620 206 A CB -0.927 18.155 19.000 0.137 0.000 0.822 206 A HN 0.256 nan 8.150 nan 0.000 0.443 207 T N -1.682 113.014 114.554 0.236 0.000 2.821 207 T HA -0.182 4.168 4.350 0.000 0.000 0.267 207 T C 1.472 176.103 174.700 -0.114 0.000 1.046 207 T CA 1.409 63.537 62.100 0.046 0.000 1.139 207 T CB -0.347 68.624 68.868 0.172 0.000 0.871 207 T HN 0.753 nan 8.240 nan 0.000 0.454 208 W N 2.392 123.766 121.300 0.123 0.000 2.354 208 W HA -0.055 4.605 4.660 0.000 0.000 0.315 208 W C 2.547 179.072 176.519 0.009 0.000 1.206 208 W CA 1.167 58.621 57.345 0.182 0.000 1.290 208 W CB -0.765 28.924 29.460 0.382 0.000 1.152 208 W HN 0.226 nan 8.180 nan 0.000 0.489 209 A N 0.082 122.809 122.820 -0.155 0.000 1.873 209 A HA -0.261 4.059 4.320 0.000 0.000 0.218 209 A C 1.963 179.298 177.584 -0.414 0.000 1.193 209 A CA 2.874 54.665 52.037 -0.409 0.000 0.629 209 A CB -1.536 17.471 19.000 0.011 0.000 0.826 209 A HN 0.355 nan 8.150 nan 0.000 0.447 210 T N 0.050 114.437 114.554 -0.279 0.000 2.684 210 T HA -0.054 4.296 4.350 0.000 0.000 0.267 210 T C 2.218 176.706 174.700 -0.353 0.000 1.036 210 T CA 1.813 63.754 62.100 -0.264 0.000 1.148 210 T CB -0.510 68.227 68.868 -0.219 0.000 0.863 210 T HN 0.637 nan 8.240 nan 0.000 0.436 211 A N 1.370 123.868 122.820 -0.537 0.000 1.908 211 A HA -0.145 4.175 4.320 0.000 0.000 0.218 211 A C 2.285 179.633 177.584 -0.393 0.000 1.181 211 A CA 1.960 53.648 52.037 -0.580 0.000 0.627 211 A CB -0.584 17.739 19.000 -1.127 0.000 0.818 211 A HN 0.427 nan 8.150 nan 0.000 0.445 212 R N -0.395 119.801 120.500 -0.505 0.000 2.066 212 R HA -0.166 4.174 4.340 0.000 0.000 0.232 212 R C 2.322 178.479 176.300 -0.238 0.000 1.131 212 R CA 1.719 57.584 56.100 -0.391 0.000 0.955 212 R CB -0.301 29.614 30.300 -0.642 0.000 0.851 212 R HN 0.758 nan 8.270 nan 0.000 0.432 213 E N -0.108 119.945 120.200 -0.245 0.000 2.058 213 E HA -0.177 4.173 4.350 0.000 0.000 0.194 213 E C 1.843 178.385 176.600 -0.096 0.000 0.997 213 E CA 1.756 58.068 56.400 -0.146 0.000 0.801 213 E CB 0.021 29.636 29.700 -0.141 0.000 0.746 213 E HN 0.207 nan 8.360 nan 0.000 0.450 214 V N 1.195 121.042 119.914 -0.112 0.000 2.287 214 V HA -0.297 3.823 4.120 0.000 0.000 0.248 214 V C 2.467 178.545 176.094 -0.026 0.000 1.053 214 V CA 2.293 64.549 62.300 -0.073 0.000 1.027 214 V CB -0.972 30.796 31.823 -0.093 0.000 0.646 214 V HN 0.417 nan 8.190 nan 0.000 0.447 215 T N 0.469 115.018 114.554 -0.009 0.000 2.622 215 T HA -0.163 4.187 4.350 0.000 0.000 0.266 215 T C 1.889 176.623 174.700 0.057 0.000 1.047 215 T CA 1.546 63.679 62.100 0.055 0.000 1.159 215 T CB -0.391 68.534 68.868 0.094 0.000 0.863 215 T HN 0.129 nan 8.240 nan 0.000 0.422 216 L N 1.383 122.617 121.223 0.018 0.000 1.971 216 L HA -0.105 4.235 4.340 0.000 0.000 0.215 216 L C 2.480 179.405 176.870 0.092 0.000 1.072 216 L CA 1.817 56.687 54.840 0.049 0.000 0.758 216 L CB -1.253 40.808 42.059 0.003 0.000 0.889 216 L HN 0.273 nan 8.230 nan 0.000 0.433 217 K N -1.134 119.288 120.400 0.036 0.000 2.032 217 K HA -0.189 4.131 4.320 0.000 0.000 0.209 217 K C 2.010 178.627 176.600 0.028 0.000 1.048 217 K CA 2.105 58.407 56.287 0.024 0.000 0.927 217 K CB -0.224 32.273 32.500 -0.005 0.000 0.712 217 K HN 0.258 nan 8.250 nan 0.000 0.441 218 T N 0.592 115.161 114.554 0.025 0.000 2.684 218 T HA -0.165 4.185 4.350 0.000 0.000 0.267 218 T C 1.380 176.092 174.700 0.020 0.000 1.036 218 T CA 1.534 63.638 62.100 0.007 0.000 1.148 218 T CB -0.430 68.430 68.868 -0.015 0.000 0.863 218 T HN 0.319 nan 8.240 nan 0.000 0.436 219 F N 2.174 122.091 119.950 -0.055 0.000 2.069 219 F HA -0.079 4.448 4.527 0.000 0.000 0.298 219 F C 2.457 178.234 175.800 -0.038 0.000 1.113 219 F CA 1.266 59.235 58.000 -0.051 0.000 1.214 219 F CB -0.825 38.149 39.000 -0.043 0.000 0.978 219 F HN 0.143 nan 8.300 nan 0.000 0.474 220 A N -0.075 122.769 122.820 0.039 0.000 1.865 220 A HA -0.225 4.095 4.320 0.000 0.000 0.217 220 A C 2.149 179.665 177.584 -0.113 0.000 1.191 220 A CA 2.079 54.088 52.037 -0.047 0.000 0.623 220 A CB -0.965 18.070 19.000 0.059 0.000 0.826 220 A HN 0.586 nan 8.150 nan 0.000 0.444 221 E N -0.400 119.759 120.200 -0.069 0.000 2.112 221 E HA -0.075 4.275 4.350 0.000 0.000 0.190 221 E C -0.015 176.537 176.600 -0.079 0.000 0.979 221 E CA 0.269 56.633 56.400 -0.060 0.000 0.814 221 E CB -0.073 29.608 29.700 -0.031 0.000 0.762 221 E HN 0.505 nan 8.360 nan 0.000 0.460 222 D N 1.373 121.713 120.400 -0.100 0.000 2.412 222 D HA -0.053 4.588 4.640 0.000 0.000 0.257 222 D C -0.509 175.724 176.300 -0.112 0.000 1.217 222 D CA 0.240 54.183 54.000 -0.094 0.000 0.897 222 D CB 0.226 40.969 40.800 -0.095 0.000 1.132 222 D HN -0.099 nan 8.370 nan 0.000 0.493 223 N N 2.769 121.434 118.700 -0.059 0.000 2.645 223 N HA 0.122 4.862 4.740 0.000 0.000 0.233 223 N C -1.314 174.189 175.510 -0.012 0.000 1.058 223 N CA -0.161 52.867 53.050 -0.036 0.000 0.942 223 N CB 0.362 38.851 38.487 0.004 0.000 1.210 223 N HN 0.142 nan 8.380 nan 0.000 0.512 224 S N 0.985 116.662 115.700 -0.039 0.000 2.689 224 S HA 0.787 5.257 4.470 0.000 0.000 0.306 224 S C 0.307 174.892 174.600 -0.026 0.000 1.104 224 S CA -0.482 57.700 58.200 -0.030 0.000 0.973 224 S CB 1.288 64.455 63.200 -0.055 0.000 1.121 224 S HN 0.516 nan 8.310 nan 0.000 0.523 225 A N 1.143 123.925 122.820 -0.063 0.000 2.538 225 A HA 0.591 4.911 4.320 0.000 0.000 0.269 225 A C 0.163 177.707 177.584 -0.067 0.000 1.231 225 A CA -0.157 51.804 52.037 -0.126 0.000 0.948 225 A CB 0.113 18.859 19.000 -0.424 0.000 1.110 225 A HN 0.459 nan 8.150 nan 0.000 0.529 226 S N -0.790 114.872 115.700 -0.063 0.000 2.720 226 S HA 0.347 4.817 4.470 0.000 0.000 0.278 226 S C 0.772 175.328 174.600 -0.073 0.000 1.172 226 S CA -0.385 57.782 58.200 -0.055 0.000 1.019 226 S CB 1.436 64.604 63.200 -0.053 0.000 1.049 226 S HN 0.107 nan 8.310 nan 0.000 0.483 227 V N 4.990 124.841 119.914 -0.104 0.000 2.515 227 V HA -0.146 3.975 4.120 0.000 0.000 0.250 227 V C 2.253 178.313 176.094 -0.057 0.000 1.058 227 V CA 1.792 64.045 62.300 -0.079 0.000 1.064 227 V CB -0.496 31.272 31.823 -0.091 0.000 0.675 227 V HN 0.741 nan 8.190 nan 0.000 0.461 228 Q N 0.379 120.148 119.800 -0.052 0.000 2.061 228 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 228 Q C 2.391 178.389 176.000 -0.003 0.000 0.984 228 Q CA 2.176 57.964 55.803 -0.025 0.000 0.846 228 Q CB -0.692 28.029 28.738 -0.029 0.000 0.902 228 Q HN 0.641 nan 8.270 nan 0.000 0.421 229 A N -0.071 122.738 122.820 -0.019 0.000 1.940 229 A HA -0.210 4.110 4.320 0.000 0.000 0.219 229 A C 2.217 179.817 177.584 0.026 0.000 1.176 229 A CA 1.981 54.022 52.037 0.006 0.000 0.631 229 A CB -0.946 18.041 19.000 -0.023 0.000 0.814 229 A HN 0.427 nan 8.150 nan 0.000 0.446 230 T N 0.439 114.979 114.554 -0.023 0.000 2.777 230 T HA -0.129 4.221 4.350 0.000 0.000 0.266 230 T C 1.950 176.586 174.700 -0.106 0.000 1.040 230 T CA 1.734 63.804 62.100 -0.050 0.000 1.141 230 T CB -0.373 68.462 68.868 -0.055 0.000 0.868 230 T HN 0.509 nan 8.240 nan 0.000 0.444 231 M N 0.020 119.538 119.600 -0.136 0.000 2.117 231 M HA -0.075 4.406 4.480 0.000 0.000 0.262 231 M C 2.250 178.413 176.300 -0.229 0.000 1.065 231 M CA 1.725 56.834 55.300 -0.319 0.000 1.114 231 M CB -0.675 31.799 32.600 -0.209 0.000 1.361 231 M HN 0.208 nan 8.290 nan 0.000 0.408 232 Y N 1.681 121.891 120.300 -0.149 0.000 2.242 232 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 232 Y C 2.147 178.003 175.900 -0.074 0.000 1.137 232 Y CA 1.597 59.648 58.100 -0.081 0.000 1.181 232 Y CB -0.077 38.354 38.460 -0.049 0.000 0.989 232 Y HN 0.093 nan 8.280 nan 0.000 0.527 233 K N -0.427 119.935 120.400 -0.063 0.000 2.097 233 K HA -0.164 4.156 4.320 0.000 0.000 0.205 233 K C 2.024 178.528 176.600 -0.160 0.000 1.050 233 K CA 1.876 58.099 56.287 -0.106 0.000 0.938 233 K CB -0.249 32.229 32.500 -0.037 0.000 0.718 233 K HN 0.402 nan 8.250 nan 0.000 0.442 234 M N 0.800 120.291 119.600 -0.182 0.000 2.086 234 M HA -0.162 4.318 4.480 0.000 0.000 0.261 234 M C 2.549 178.813 176.300 -0.061 0.000 1.067 234 M CA 1.718 56.930 55.300 -0.147 0.000 1.116 234 M CB -0.580 31.836 32.600 -0.306 0.000 1.348 234 M HN 0.195 nan 8.290 nan 0.000 0.407 235 A N 0.384 123.157 122.820 -0.079 0.000 1.859 235 A HA -0.252 4.068 4.320 0.000 0.000 0.217 235 A C 1.975 179.465 177.584 -0.157 0.000 1.198 235 A CA 2.237 54.258 52.037 -0.028 0.000 0.629 235 A CB -0.990 17.954 19.000 -0.094 0.000 0.830 235 A HN 0.540 nan 8.150 nan 0.000 0.446 236 E N -0.747 119.271 120.200 -0.303 0.000 2.048 236 E HA -0.297 4.053 4.350 0.000 0.000 0.202 236 E C 2.357 178.863 176.600 -0.156 0.000 1.021 236 E CA 1.885 58.126 56.400 -0.265 0.000 0.825 236 E CB -0.209 29.314 29.700 -0.295 0.000 0.756 236 E HN 0.755 nan 8.360 nan 0.000 0.454 237 Q N -0.053 119.668 119.800 -0.132 0.000 2.135 237 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 237 Q C 2.277 178.209 176.000 -0.114 0.000 0.981 237 Q CA 1.301 57.042 55.803 -0.104 0.000 0.856 237 Q CB -0.129 28.555 28.738 -0.089 0.000 0.902 237 Q HN 0.396 nan 8.270 nan 0.000 0.425 238 I N 0.329 120.825 120.570 -0.123 0.000 2.202 238 I HA -0.293 3.877 4.170 0.000 0.000 0.242 238 I C 2.184 178.203 176.117 -0.164 0.000 1.091 238 I CA 1.008 62.206 61.300 -0.170 0.000 1.368 238 I CB -0.223 37.666 38.000 -0.185 0.000 1.058 238 I HN 0.217 nan 8.210 nan 0.000 0.410 239 L N 0.522 121.666 121.223 -0.132 0.000 2.042 239 L HA -0.252 4.088 4.340 0.000 0.000 0.210 239 L C 2.844 179.657 176.870 -0.096 0.000 1.076 239 L CA 1.514 56.285 54.840 -0.114 0.000 0.749 239 L CB -0.639 41.361 42.059 -0.099 0.000 0.893 239 L HN 0.271 nan 8.230 nan 0.000 0.432 240 A N -0.166 122.600 122.820 -0.089 0.000 1.902 240 A HA -0.197 4.124 4.320 0.000 0.000 0.217 240 A C 2.306 179.852 177.584 -0.063 0.000 1.181 240 A CA 1.437 53.433 52.037 -0.068 0.000 0.623 240 A CB -0.431 18.531 19.000 -0.064 0.000 0.818 240 A HN 0.353 nan 8.150 nan 0.000 0.443 241 R N -1.508 118.943 120.500 -0.082 0.000 2.236 241 R HA 0.022 4.362 4.340 0.000 0.000 0.208 241 R C 0.305 176.565 176.300 -0.068 0.000 1.036 241 R CA 0.849 56.904 56.100 -0.074 0.000 1.001 241 R CB 0.065 30.311 30.300 -0.091 0.000 0.896 241 R HN 0.549 nan 8.270 nan 0.000 0.464 242 Q N 0.124 119.872 119.800 -0.087 0.000 2.350 242 Q HA 0.071 4.411 4.340 0.000 0.000 0.255 242 Q C -0.072 175.895 176.000 -0.055 0.000 0.951 242 Q CA -0.211 55.553 55.803 -0.065 0.000 0.751 242 Q CB 1.847 30.519 28.738 -0.110 0.000 1.296 242 Q HN -0.156 nan 8.270 nan 0.000 0.453 243 Q N 2.965 122.760 119.800 -0.009 0.000 2.170 243 Q HA -0.044 4.296 4.340 0.000 0.000 0.203 243 Q C 0.755 176.760 176.000 0.009 0.000 0.976 243 Q CA 1.296 57.098 55.803 -0.002 0.000 0.858 243 Q CB 0.145 28.893 28.738 0.015 0.000 0.907 243 Q HN 0.722 nan 8.270 nan 0.000 0.433 244 L N 0.248 121.508 121.223 0.061 0.000 2.551 244 L HA 0.048 4.388 4.340 0.000 0.000 0.228 244 L C 0.030 176.950 176.870 0.083 0.000 1.153 244 L CA 0.627 55.546 54.840 0.132 0.000 0.851 244 L CB -0.417 41.839 42.059 0.328 0.000 0.959 244 L HN 0.211 nan 8.230 nan 0.000 0.451 245 I N -0.237 120.263 120.570 -0.118 0.000 2.371 245 I HA 0.039 4.209 4.170 0.000 0.000 0.290 245 I C 1.518 177.568 176.117 -0.112 0.000 1.028 245 I CA 0.231 61.385 61.300 -0.244 0.000 1.345 245 I CB 1.060 38.855 38.000 -0.341 0.000 1.407 245 I HN 0.192 nan 8.210 nan 0.000 0.501 246 E N 3.095 123.247 120.200 -0.080 0.000 2.102 246 E HA 0.003 4.354 4.350 0.000 0.000 0.190 246 E C -0.087 176.490 176.600 -0.039 0.000 0.971 246 E CA 0.825 57.198 56.400 -0.045 0.000 0.821 246 E CB 0.501 30.184 29.700 -0.028 0.000 0.777 246 E HN 0.775 nan 8.360 nan 0.000 0.460 247 T N -1.415 113.116 114.554 -0.038 0.000 2.912 247 T HA 0.557 4.907 4.350 0.000 0.000 0.299 247 T C -0.596 174.100 174.700 -0.007 0.000 1.052 247 T CA -0.889 61.200 62.100 -0.017 0.000 0.996 247 T CB 2.224 71.090 68.868 -0.003 0.000 1.070 247 T HN -0.199 nan 8.240 nan 0.000 0.465 248 V N 1.854 121.775 119.914 0.012 0.000 2.513 248 V HA 0.664 4.784 4.120 0.000 0.000 0.299 248 V C -0.190 175.936 176.094 0.053 0.000 1.035 248 V CA -0.605 61.718 62.300 0.038 0.000 0.889 248 V CB 1.545 33.397 31.823 0.048 0.000 0.988 248 V HN 1.049 nan 8.190 nan 0.000 0.440 249 E N 3.355 123.557 120.200 0.004 0.000 2.246 249 E HA 0.502 4.852 4.350 0.000 0.000 0.266 249 E C -2.133 174.451 176.600 -0.027 0.000 0.880 249 E CA -0.555 55.864 56.400 0.031 0.000 0.762 249 E CB 1.852 31.555 29.700 0.006 0.000 1.180 249 E HN 0.618 nan 8.360 nan 0.000 0.416 250 Y N 1.555 121.876 120.300 0.035 0.000 2.393 250 Y HA 0.387 4.937 4.550 0.000 0.000 0.341 250 Y C -0.177 175.734 175.900 0.018 0.000 0.988 250 Y CA -0.518 57.601 58.100 0.032 0.000 1.078 250 Y CB 2.490 40.968 38.460 0.032 0.000 1.203 250 Y HN 0.375 nan 8.280 nan 0.000 0.453 251 S N 5.106 120.912 115.700 0.178 0.000 2.774 251 S HA 0.599 5.069 4.470 0.000 0.000 0.297 251 S C -1.585 173.066 174.600 0.086 0.000 1.143 251 S CA -0.590 57.667 58.200 0.094 0.000 1.090 251 S CB -0.079 63.146 63.200 0.041 0.000 1.019 251 S HN 0.585 nan 8.310 nan 0.000 0.482 252 L N 6.019 127.281 121.223 0.065 0.000 2.298 252 L HA 0.509 4.849 4.340 0.000 0.000 0.284 252 L C -2.599 174.265 176.870 -0.009 0.000 1.013 252 L CA -2.207 52.651 54.840 0.030 0.000 0.824 252 L CB 1.903 43.977 42.059 0.025 0.000 1.221 252 L HN 0.395 nan 8.230 nan 0.000 0.418 253 P HA 0.153 nan 4.420 nan 0.000 0.291 253 P C -0.931 176.315 177.300 -0.090 0.000 1.340 253 P CA -0.520 62.549 63.100 -0.052 0.000 0.799 253 P CB 0.476 32.147 31.700 -0.048 0.000 0.917 254 N N 2.519 121.141 118.700 -0.130 0.000 2.401 254 N HA 0.133 4.873 4.740 0.000 0.000 0.255 254 N C -0.596 174.643 175.510 -0.450 0.000 1.110 254 N CA -0.615 52.303 53.050 -0.219 0.000 0.949 254 N CB 0.367 38.766 38.487 -0.146 0.000 1.110 254 N HN 0.066 nan 8.380 nan 0.000 0.490 255 K N 2.849 123.077 120.400 -0.287 0.000 2.276 255 K HA 0.161 4.481 4.320 0.000 0.000 0.285 255 K C -0.456 176.008 176.600 -0.227 0.000 1.062 255 K CA -0.567 55.553 56.287 -0.278 0.000 0.918 255 K CB 0.521 32.968 32.500 -0.088 0.000 1.055 255 K HN 0.590 nan 8.250 nan 0.000 0.477 256 H N 2.310 121.370 119.070 -0.017 0.000 2.487 256 H HA 0.164 4.720 4.556 0.000 0.000 0.333 256 H C -0.739 174.544 175.328 -0.075 0.000 1.114 256 H CA -0.248 55.849 56.048 0.081 0.000 1.310 256 H CB 0.696 30.568 29.762 0.184 0.000 1.462 256 H HN 0.464 nan 8.280 nan 0.000 0.516 257 Y N 2.108 122.570 120.300 0.270 0.000 2.376 257 Y HA 0.157 4.707 4.550 0.000 0.000 0.326 257 Y C -0.313 175.920 175.900 0.555 0.000 0.970 257 Y CA -0.707 57.538 58.100 0.242 0.000 1.248 257 Y CB 0.404 38.880 38.460 0.026 0.000 1.117 257 Y HN 0.407 nan 8.280 nan 0.000 0.476 258 F N 1.536 121.675 119.950 0.315 0.000 2.410 258 F HA 0.240 4.767 4.527 0.000 0.000 0.334 258 F C 0.908 176.954 175.800 0.410 0.000 1.134 258 F CA -1.280 56.901 58.000 0.301 0.000 1.227 258 F CB 0.635 39.730 39.000 0.160 0.000 1.194 258 F HN 0.414 nan 8.300 nan 0.000 0.571 259 E N 1.432 121.870 120.200 0.397 0.000 2.319 259 E HA 0.416 4.766 4.350 0.000 0.000 0.268 259 E C -0.805 175.841 176.600 0.076 0.000 1.050 259 E CA -0.431 56.030 56.400 0.103 0.000 0.878 259 E CB 1.232 30.970 29.700 0.063 0.000 1.066 259 E HN 0.348 nan 8.360 nan 0.000 0.406 260 I N 2.576 123.124 120.570 -0.037 0.000 2.390 260 I HA 0.113 4.283 4.170 0.000 0.000 0.283 260 I C -0.509 175.631 176.117 0.038 0.000 1.016 260 I CA -0.778 60.549 61.300 0.045 0.000 1.151 260 I CB 1.306 39.330 38.000 0.040 0.000 1.293 260 I HN 0.374 nan 8.210 nan 0.000 0.458 261 D N 7.092 127.554 120.400 0.104 0.000 2.358 261 D HA 0.183 4.823 4.640 0.000 0.000 0.258 261 D C 0.371 176.782 176.300 0.184 0.000 1.223 261 D CA 0.302 54.374 54.000 0.119 0.000 0.886 261 D CB 1.056 41.948 40.800 0.154 0.000 1.120 261 D HN 0.463 nan 8.370 nan 0.000 0.482 262 L N 2.853 124.070 121.223 -0.011 0.000 2.808 262 L HA 0.035 4.375 4.340 0.000 0.000 0.246 262 L C 2.130 178.721 176.870 -0.466 0.000 1.153 262 L CA -0.076 54.581 54.840 -0.304 0.000 0.956 262 L CB 0.031 41.925 42.059 -0.274 0.000 1.270 262 L HN 0.364 nan 8.230 nan 0.000 0.528 263 S N 0.566 116.178 115.700 -0.146 0.000 2.402 263 S HA -0.220 4.250 4.470 0.000 0.000 0.233 263 S C 1.762 176.322 174.600 -0.065 0.000 1.030 263 S CA 1.043 59.195 58.200 -0.080 0.000 1.003 263 S CB -0.667 62.549 63.200 0.026 0.000 0.813 263 S HN 0.710 nan 8.310 nan 0.000 0.477 264 W N 1.944 123.277 121.300 0.056 0.000 2.480 264 W HA 0.061 4.721 4.660 0.000 0.000 0.257 264 W C 0.725 177.298 176.519 0.090 0.000 1.235 264 W CA 0.623 58.003 57.345 0.058 0.000 1.218 264 W CB -1.168 28.325 29.460 0.055 0.000 1.131 264 W HN 0.519 nan 8.180 nan 0.000 0.606 265 H N 1.453 120.109 119.070 -0.690 0.000 2.638 265 H HA 0.262 4.818 4.556 0.000 0.000 0.303 265 H C 0.592 175.723 175.328 -0.328 0.000 1.034 265 H CA -0.686 54.997 56.048 -0.608 0.000 1.225 265 H CB 0.277 29.322 29.762 -1.195 0.000 1.394 265 H HN -0.035 nan 8.280 nan 0.000 0.477 266 K N 3.802 123.961 120.400 -0.401 0.000 3.012 266 K HA -0.228 4.092 4.320 0.000 0.000 0.259 266 K C 0.835 177.344 176.600 -0.151 0.000 0.989 266 K CA 0.746 56.867 56.287 -0.278 0.000 0.728 266 K CB -1.540 30.754 32.500 -0.343 0.000 1.260 266 K HN 1.126 nan 8.250 nan 0.000 0.480 267 G N 0.159 108.888 108.800 -0.118 0.000 2.283 267 G HA2 -0.308 3.652 3.960 0.000 0.000 0.280 267 G HA3 -0.308 3.652 3.960 0.000 0.000 0.280 267 G C 0.029 174.882 174.900 -0.079 0.000 1.029 267 G CA 0.094 45.150 45.100 -0.074 0.000 0.840 267 G HN 0.226 nan 8.290 nan 0.000 0.505 268 L N 0.297 121.453 121.223 -0.112 0.000 2.559 268 L HA 0.237 4.577 4.340 0.000 0.000 0.274 268 L C 0.565 177.385 176.870 -0.084 0.000 1.205 268 L CA 0.282 55.063 54.840 -0.098 0.000 0.907 268 L CB 0.700 42.681 42.059 -0.131 0.000 1.153 268 L HN 0.302 nan 8.230 nan 0.000 0.490 269 Q N 4.079 123.845 119.800 -0.057 0.000 2.421 269 Q HA 0.199 4.539 4.340 0.000 0.000 0.242 269 Q C 0.059 176.030 176.000 -0.048 0.000 1.024 269 Q CA 0.091 55.869 55.803 -0.042 0.000 0.891 269 Q CB 0.628 29.350 28.738 -0.026 0.000 1.222 269 Q HN 0.533 nan 8.270 nan 0.000 0.483 270 N N 0.994 119.658 118.700 -0.059 0.000 2.240 270 N HA 0.008 4.748 4.740 0.000 0.000 0.240 270 N C -0.785 174.661 175.510 -0.106 0.000 1.277 270 N CA 0.109 53.105 53.050 -0.089 0.000 0.873 270 N CB 0.857 39.277 38.487 -0.112 0.000 1.222 270 N HN 0.484 nan 8.380 nan 0.000 0.507 271 T N -4.674 109.850 114.554 -0.049 0.000 2.883 271 T HA 0.746 5.096 4.350 0.000 0.000 0.284 271 T C 1.089 175.802 174.700 0.021 0.000 1.041 271 T CA -0.044 62.042 62.100 -0.023 0.000 1.007 271 T CB 1.299 70.171 68.868 0.007 0.000 1.220 271 T HN 0.181 nan 8.240 nan 0.000 0.552 272 G N 1.520 110.358 108.800 0.062 0.000 2.672 272 G HA2 -0.396 3.564 3.960 0.000 0.000 0.324 272 G HA3 -0.396 3.564 3.960 0.000 0.000 0.324 272 G C 0.812 175.767 174.900 0.092 0.000 1.286 272 G CA 1.050 46.203 45.100 0.089 0.000 1.004 272 G HN 1.013 nan 8.290 nan 0.000 0.548 273 K N 1.170 121.613 120.400 0.071 0.000 2.362 273 K HA 0.061 4.381 4.320 0.000 0.000 0.200 273 K C 1.995 178.629 176.600 0.055 0.000 1.046 273 K CA 1.712 58.039 56.287 0.066 0.000 0.952 273 K CB -0.276 32.250 32.500 0.044 0.000 0.753 273 K HN 0.524 nan 8.250 nan 0.000 0.466 274 N N -0.446 118.276 118.700 0.037 0.000 2.236 274 N HA 0.154 4.894 4.740 0.000 0.000 0.196 274 N C -0.716 174.793 175.510 -0.002 0.000 1.114 274 N CA -0.044 53.016 53.050 0.017 0.000 0.859 274 N CB 0.853 39.339 38.487 -0.001 0.000 0.982 274 N HN 0.043 nan 8.380 nan 0.000 0.493 275 A N 0.943 123.765 122.820 0.003 0.000 2.520 275 A HA 0.081 4.401 4.320 0.000 0.000 0.245 275 A C 0.702 178.276 177.584 -0.016 0.000 1.072 275 A CA 0.425 52.397 52.037 -0.108 0.000 0.761 275 A CB 0.306 19.238 19.000 -0.114 0.000 1.004 275 A HN 0.339 nan 8.150 nan 0.000 0.499 276 E N 1.179 121.312 120.200 -0.113 0.000 2.583 276 E HA 0.134 4.484 4.350 0.000 0.000 0.204 276 E C -0.794 175.860 176.600 0.089 0.000 0.860 276 E CA 0.117 56.557 56.400 0.067 0.000 1.473 276 E CB 0.874 30.593 29.700 0.033 0.000 1.469 276 E HN 0.463 nan 8.360 nan 0.000 0.788 277 V N 2.526 122.368 119.914 -0.120 0.000 2.384 277 V HA 0.396 4.516 4.120 0.000 0.000 0.287 277 V C -0.893 175.085 176.094 -0.193 0.000 1.020 277 V CA -0.395 61.894 62.300 -0.019 0.000 0.850 277 V CB 0.652 32.465 31.823 -0.017 0.000 0.987 277 V HN 0.040 nan 8.190 nan 0.000 0.436 278 F N 2.040 122.074 119.950 0.140 0.000 2.579 278 F HA 0.809 5.336 4.527 0.000 0.000 0.324 278 F C 0.399 176.306 175.800 0.178 0.000 1.058 278 F CA -0.940 57.176 58.000 0.193 0.000 0.944 278 F CB 1.914 41.080 39.000 0.275 0.000 1.245 278 F HN 0.472 nan 8.300 nan 0.000 0.477 279 A N 2.773 125.810 122.820 0.361 0.000 2.273 279 A HA 0.693 5.013 4.320 0.000 0.000 0.320 279 A C -2.784 174.826 177.584 0.042 0.000 1.358 279 A CA -1.761 50.381 52.037 0.176 0.000 0.910 279 A CB -0.026 19.050 19.000 0.126 0.000 1.159 279 A HN 0.364 nan 8.150 nan 0.000 0.526 280 P HA 0.129 nan 4.420 nan 0.000 0.268 280 P C -0.667 176.393 177.300 -0.399 0.000 1.204 280 P CA 0.233 63.013 63.100 -0.532 0.000 0.768 280 P CB 0.622 32.053 31.700 -0.449 0.000 0.842 281 Q N 1.731 121.235 119.800 -0.492 0.000 2.325 281 Q HA 0.230 4.570 4.340 0.000 0.000 0.262 281 Q C 0.667 176.502 176.000 -0.274 0.000 0.968 281 Q CA -0.219 55.346 55.803 -0.397 0.000 0.877 281 Q CB 1.548 29.943 28.738 -0.572 0.000 1.253 281 Q HN 0.365 nan 8.270 nan 0.000 0.448 282 S N 1.980 117.564 115.700 -0.194 0.000 2.428 282 S HA -0.096 4.374 4.470 0.000 0.000 0.230 282 S C 0.124 174.659 174.600 -0.107 0.000 1.014 282 S CA 1.276 59.394 58.200 -0.136 0.000 0.957 282 S CB 0.083 63.224 63.200 -0.098 0.000 0.784 282 S HN 0.803 nan 8.310 nan 0.000 0.499 283 D N -1.100 119.238 120.400 -0.102 0.000 2.683 283 D HA 0.416 5.056 4.640 0.000 0.000 0.246 283 D C -3.048 173.226 176.300 -0.044 0.000 1.238 283 D CA -1.366 52.600 54.000 -0.056 0.000 0.759 283 D CB 0.413 41.189 40.800 -0.039 0.000 1.349 283 D HN -0.080 nan 8.370 nan 0.000 0.426 284 P HA 0.413 nan 4.420 nan 0.000 0.317 284 P C -1.083 176.280 177.300 0.104 0.000 1.307 284 P CA -0.624 62.498 63.100 0.037 0.000 0.749 284 P CB 0.431 32.160 31.700 0.048 0.000 1.377 285 N N -2.636 116.121 118.700 0.094 0.000 2.484 285 N HA 0.307 5.047 4.740 0.000 0.000 0.269 285 N C -0.466 175.102 175.510 0.098 0.000 1.237 285 N CA -0.668 52.428 53.050 0.076 0.000 0.838 285 N CB 1.358 39.789 38.487 -0.094 0.000 1.593 285 N HN 0.483 nan 8.380 nan 0.000 0.485 286 G N -0.098 108.776 108.800 0.124 0.000 2.503 286 G HA2 0.462 4.422 3.960 0.000 0.000 0.257 286 G HA3 0.462 4.422 3.960 0.000 0.000 0.257 286 G C -0.892 174.000 174.900 -0.013 0.000 1.214 286 G CA -0.303 44.838 45.100 0.068 0.000 0.839 286 G HN 0.497 nan 8.290 nan 0.000 0.559 287 L N 1.773 122.990 121.223 -0.010 0.000 2.439 287 L HA 0.627 4.967 4.340 0.000 0.000 0.270 287 L C -1.449 175.414 176.870 -0.012 0.000 0.972 287 L CA -0.911 53.920 54.840 -0.015 0.000 0.836 287 L CB 1.755 43.809 42.059 -0.009 0.000 1.255 287 L HN 0.295 nan 8.230 nan 0.000 0.404 288 I N 4.621 125.184 120.570 -0.011 0.000 2.474 288 I HA 0.585 4.755 4.170 0.000 0.000 0.294 288 I C -0.088 176.042 176.117 0.022 0.000 1.005 288 I CA -0.591 60.706 61.300 -0.004 0.000 1.113 288 I CB 1.752 39.740 38.000 -0.019 0.000 1.289 288 I HN 0.554 nan 8.210 nan 0.000 0.436 289 K N 4.327 124.745 120.400 0.030 0.000 2.443 289 K HA 0.920 5.240 4.320 0.000 0.000 0.251 289 K C -1.419 175.219 176.600 0.064 0.000 0.972 289 K CA -0.651 55.667 56.287 0.052 0.000 0.833 289 K CB 2.763 35.284 32.500 0.035 0.000 1.317 289 K HN 0.854 nan 8.250 nan 0.000 0.441 290 C N -1.166 118.189 119.300 0.093 0.000 3.276 290 C HA 0.432 4.892 4.460 0.000 0.000 0.394 290 C C -1.114 173.945 174.990 0.116 0.000 1.065 290 C CA -0.820 58.257 59.018 0.098 0.000 1.159 290 C CB 0.778 28.583 27.740 0.109 0.000 1.527 290 C HN 0.737 nan 8.230 nan 0.000 0.571 291 T N 3.102 117.711 114.554 0.091 0.000 2.758 291 T HA 0.641 4.991 4.350 0.000 0.000 0.285 291 T C -0.126 174.629 174.700 0.093 0.000 0.981 291 T CA -0.379 61.770 62.100 0.080 0.000 0.965 291 T CB 1.364 70.261 68.868 0.048 0.000 0.927 291 T HN 0.880 nan 8.240 nan 0.000 0.448 292 V N 2.776 122.744 119.914 0.090 0.000 2.459 292 V HA 0.851 4.971 4.120 0.000 0.000 0.295 292 V C 0.681 176.797 176.094 0.036 0.000 1.029 292 V CA -0.547 61.801 62.300 0.081 0.000 0.874 292 V CB 1.676 33.520 31.823 0.034 0.000 0.985 292 V HN 1.032 nan 8.190 nan 0.000 0.438 293 G N 3.517 112.340 108.800 0.038 0.000 3.108 293 G HA2 0.646 4.606 3.960 0.000 0.000 0.268 293 G HA3 0.646 4.606 3.960 0.000 0.000 0.268 293 G C -0.896 174.011 174.900 0.011 0.000 1.361 293 G CA -1.090 44.020 45.100 0.015 0.000 1.047 293 G HN 0.566 nan 8.290 nan 0.000 0.540 294 R N 0.019 120.520 120.500 0.002 0.000 2.357 294 R HA 0.465 4.805 4.340 0.000 0.000 0.296 294 R C 0.492 176.801 176.300 0.015 0.000 1.052 294 R CA -0.159 55.942 56.100 0.002 0.000 0.988 294 R CB 1.402 31.698 30.300 -0.007 0.000 1.025 294 R HN 0.438 nan 8.270 nan 0.000 0.469 295 S N 0.377 116.090 115.700 0.021 0.000 2.584 295 S HA 0.020 4.490 4.470 0.000 0.000 0.270 295 S C 0.764 175.374 174.600 0.017 0.000 1.346 295 S CA -0.301 57.915 58.200 0.026 0.000 1.018 295 S CB 0.853 64.071 63.200 0.031 0.000 0.899 295 S HN 0.618 nan 8.310 nan 0.000 0.542 296 S N 2.219 117.928 115.700 0.016 0.000 2.535 296 S HA 0.292 4.762 4.470 0.000 0.000 0.214 296 S C 0.533 175.140 174.600 0.012 0.000 0.980 296 S CA -0.378 57.829 58.200 0.012 0.000 0.907 296 S CB -0.069 63.137 63.200 0.011 0.000 0.790 296 S HN 0.507 nan 8.310 nan 0.000 0.510 297 L N 1.737 122.968 121.223 0.014 0.000 2.476 297 L HA 0.331 4.671 4.340 0.000 0.000 0.255 297 L C 0.414 177.291 176.870 0.011 0.000 1.218 297 L CA 0.373 55.221 54.840 0.013 0.000 0.819 297 L CB 0.269 42.337 42.059 0.015 0.000 1.119 297 L HN 0.044 nan 8.230 nan 0.000 0.485 298 K N 0.862 121.268 120.400 0.010 0.000 2.376 298 K HA 0.676 4.996 4.320 0.000 0.000 0.257 298 K C -0.614 175.991 176.600 0.009 0.000 0.939 298 K CA -0.050 56.243 56.287 0.009 0.000 0.809 298 K CB 1.782 34.287 32.500 0.008 0.000 1.121 298 K HN 0.881 nan 8.250 nan 0.000 0.425 299 S N 0.000 115.705 115.700 0.009 0.000 2.498 299 S HA 0.000 4.470 4.470 0.000 0.000 0.327 299 S CA 0.000 nan 58.200 nan 0.000 1.107 299 S CB 0.000 nan 63.200 nan 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517