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 1xy3_1_H 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 VGRS 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 0.000 177.561 177.584 -0.039 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 3 V N 4.300 124.181 119.914 -0.056 0.000 2.415 3 V HA 0.117 4.237 4.120 -0.000 0.000 0.267 3 V C 1.240 177.282 176.094 -0.086 0.000 1.042 3 V CA 0.280 62.514 62.300 -0.109 0.000 1.000 3 V CB 0.668 32.388 31.823 -0.171 0.000 1.015 3 V HN 0.934 nan 8.190 nan 0.000 0.478 4 K N 3.530 123.881 120.400 -0.082 0.000 2.098 4 K HA 0.315 4.635 4.320 -0.000 0.000 0.203 4 K C 0.605 177.168 176.600 -0.061 0.000 1.051 4 K CA 1.119 57.372 56.287 -0.057 0.000 0.957 4 K CB 0.437 32.909 32.500 -0.047 0.000 0.738 4 K HN 0.722 nan 8.250 nan 0.000 0.447 5 A N 0.415 123.181 122.820 -0.090 0.000 2.594 5 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 5 A C -1.754 175.749 177.584 -0.134 0.000 1.071 5 A CA -0.489 51.499 52.037 -0.081 0.000 0.685 5 A CB 1.995 20.960 19.000 -0.057 0.000 1.285 5 A HN 0.104 nan 8.150 nan 0.000 0.405 6 A N 1.281 124.044 122.820 -0.095 0.000 2.513 6 A HA 0.839 5.158 4.320 -0.000 0.000 0.296 6 A C -0.696 176.921 177.584 0.054 0.000 1.052 6 A CA -0.499 51.475 52.037 -0.105 0.000 0.714 6 A CB 1.297 20.104 19.000 -0.321 0.000 1.279 6 A HN 0.919 nan 8.150 nan 0.000 0.397 7 R N 0.004 120.573 120.500 0.114 0.000 2.799 7 R HA 0.830 5.170 4.340 -0.000 0.000 0.270 7 R C -1.433 175.027 176.300 0.267 0.000 1.010 7 R CA -0.651 55.541 56.100 0.153 0.000 0.916 7 R CB 2.210 32.543 30.300 0.056 0.000 1.228 7 R HN 1.119 nan 8.270 nan 0.000 0.469 8 Y N -1.992 118.321 120.300 0.022 0.000 2.702 8 Y HA 0.757 5.307 4.550 -0.000 0.000 0.336 8 Y C -0.631 175.233 175.900 -0.060 0.000 1.203 8 Y CA -0.361 57.738 58.100 -0.001 0.000 1.072 8 Y CB 1.017 39.487 38.460 0.016 0.000 1.327 8 Y HN 0.833 nan 8.280 nan 0.000 0.456 9 G N 1.636 110.328 108.800 -0.179 0.000 2.404 9 G HA2 0.406 4.366 3.960 -0.000 0.000 0.253 9 G HA3 0.406 4.366 3.960 -0.000 0.000 0.253 9 G C -2.251 172.583 174.900 -0.110 0.000 1.253 9 G CA -1.022 43.882 45.100 -0.326 0.000 0.917 9 G HN 0.591 nan 8.290 nan 0.000 0.480 10 K N 0.515 120.836 120.400 -0.132 0.000 2.345 10 K HA 0.668 4.988 4.320 -0.000 0.000 0.255 10 K C -1.565 174.998 176.600 -0.062 0.000 0.934 10 K CA -0.707 55.540 56.287 -0.067 0.000 0.801 10 K CB 1.802 34.263 32.500 -0.065 0.000 1.137 10 K HN 0.553 nan 8.250 nan 0.000 0.424 11 D N 1.773 122.155 120.400 -0.030 0.000 2.350 11 D HA 0.406 5.046 4.640 -0.000 0.000 0.238 11 D C -0.653 175.645 176.300 -0.002 0.000 0.989 11 D CA 0.095 54.082 54.000 -0.020 0.000 0.921 11 D CB 0.790 41.582 40.800 -0.013 0.000 1.297 11 D HN 0.607 nan 8.370 nan 0.000 0.490 12 N N 0.968 119.673 118.700 0.008 0.000 2.738 12 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 12 N C -0.891 174.644 175.510 0.041 0.000 1.047 12 N CA 0.381 53.450 53.050 0.030 0.000 0.707 12 N CB -1.330 37.176 38.487 0.031 0.000 0.937 12 N HN 0.159 nan 8.380 nan 0.000 0.545 13 V N 1.443 121.374 119.914 0.028 0.000 2.339 13 V HA 0.140 4.260 4.120 -0.000 0.000 0.261 13 V C 1.178 177.324 176.094 0.087 0.000 1.058 13 V CA -0.353 61.964 62.300 0.028 0.000 0.897 13 V CB 0.485 32.265 31.823 -0.071 0.000 1.052 13 V HN 0.098 nan 8.190 nan 0.000 0.480 14 R N 3.487 124.071 120.500 0.141 0.000 2.389 14 R HA 0.584 4.924 4.340 -0.000 0.000 0.295 14 R C -0.851 175.603 176.300 0.256 0.000 1.075 14 R CA -0.277 55.931 56.100 0.180 0.000 1.005 14 R CB 1.151 31.539 30.300 0.146 0.000 0.987 14 R HN 0.493 nan 8.270 nan 0.000 0.452 15 V N 3.487 123.551 119.914 0.249 0.000 2.841 15 V HA 0.320 4.440 4.120 -0.000 0.000 0.310 15 V C -1.344 174.914 176.094 0.273 0.000 1.090 15 V CA -1.004 61.465 62.300 0.282 0.000 0.930 15 V CB 1.795 33.751 31.823 0.222 0.000 1.014 15 V HN 0.700 nan 8.190 nan 0.000 0.425 16 Y N 3.582 123.944 120.300 0.103 0.000 2.406 16 Y HA 0.747 5.297 4.550 -0.000 0.000 0.340 16 Y C -0.663 175.256 175.900 0.031 0.000 0.975 16 Y CA -0.828 57.312 58.100 0.067 0.000 1.056 16 Y CB 1.785 40.264 38.460 0.033 0.000 1.210 16 Y HN 0.663 nan 8.280 nan 0.000 0.448 17 K N 5.814 125.930 120.400 -0.474 0.000 2.482 17 K HA 0.695 5.015 4.320 -0.000 0.000 0.251 17 K C -2.348 173.961 176.600 -0.486 0.000 0.936 17 K CA -0.898 55.190 56.287 -0.332 0.000 0.791 17 K CB 2.222 34.643 32.500 -0.133 0.000 1.213 17 K HN 0.604 nan 8.250 nan 0.000 0.428 18 V N 4.446 124.172 119.914 -0.313 0.000 2.555 18 V HA 0.399 4.519 4.120 -0.000 0.000 0.302 18 V C -1.161 174.935 176.094 0.004 0.000 1.038 18 V CA -0.443 61.729 62.300 -0.213 0.000 0.887 18 V CB 1.522 33.276 31.823 -0.116 0.000 0.991 18 V HN 0.906 nan 8.190 nan 0.000 0.434 19 H N 6.173 125.218 119.070 -0.041 0.000 2.466 19 H HA 0.535 5.091 4.556 -0.000 0.000 0.338 19 H C -1.056 174.285 175.328 0.021 0.000 1.091 19 H CA -0.793 55.267 56.048 0.020 0.000 1.207 19 H CB 1.579 31.393 29.762 0.088 0.000 1.466 19 H HN 0.648 nan 8.280 nan 0.000 0.493 20 K N 3.884 123.950 120.400 -0.556 0.000 2.292 20 K HA 0.126 4.446 4.320 -0.000 0.000 0.257 20 K C -0.869 175.422 176.600 -0.516 0.000 0.940 20 K CA -0.883 55.168 56.287 -0.394 0.000 0.811 20 K CB 1.893 34.289 32.500 -0.173 0.000 1.120 20 K HN 0.512 nan 8.250 nan 0.000 0.428 21 D N 3.622 123.845 120.400 -0.294 0.000 2.443 21 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 21 D C 0.496 176.757 176.300 -0.065 0.000 1.097 21 D CA -0.066 53.850 54.000 -0.140 0.000 0.865 21 D CB 0.894 41.689 40.800 -0.008 0.000 1.034 21 D HN 0.587 nan 8.370 nan 0.000 0.511 22 E N 3.265 123.431 120.200 -0.056 0.000 2.097 22 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 22 E C 1.299 177.890 176.600 -0.015 0.000 1.000 22 E CA 1.120 57.501 56.400 -0.031 0.000 0.804 22 E CB 0.026 29.712 29.700 -0.024 0.000 0.740 22 E HN 0.483 nan 8.360 nan 0.000 0.454 23 K N 1.077 121.474 120.400 -0.005 0.000 1.968 23 K HA -0.154 4.166 4.320 -0.000 0.000 0.222 23 K C 2.687 179.286 176.600 -0.000 0.000 1.043 23 K CA 2.048 58.335 56.287 0.001 0.000 0.991 23 K CB -1.059 31.447 32.500 0.010 0.000 0.744 23 K HN 0.254 nan 8.250 nan 0.000 0.445 24 T N -2.038 112.519 114.554 0.005 0.000 2.788 24 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 24 T C 1.707 176.405 174.700 -0.004 0.000 1.044 24 T CA 1.328 63.429 62.100 0.002 0.000 1.139 24 T CB -0.659 68.215 68.868 0.011 0.000 0.867 24 T HN 0.622 nan 8.240 nan 0.000 0.454 25 G N 0.264 109.063 108.800 -0.002 0.000 2.157 25 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 25 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 25 G C 0.075 174.990 174.900 0.025 0.000 0.979 25 G CA -0.049 45.054 45.100 0.005 0.000 0.650 25 G HN 0.773 nan 8.290 nan 0.000 0.529 26 V N 1.763 121.690 119.914 0.021 0.000 2.555 26 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 26 V C 0.598 176.735 176.094 0.072 0.000 1.044 26 V CA 0.114 62.442 62.300 0.046 0.000 1.026 26 V CB 1.449 33.299 31.823 0.045 0.000 0.981 26 V HN 0.458 nan 8.190 nan 0.000 0.480 27 Q N 2.848 122.729 119.800 0.136 0.000 2.309 27 Q HA 0.585 4.925 4.340 -0.000 0.000 0.264 27 Q C -0.840 175.320 176.000 0.267 0.000 1.008 27 Q CA -0.596 55.301 55.803 0.157 0.000 0.853 27 Q CB 2.257 31.101 28.738 0.177 0.000 1.314 27 Q HN 0.709 nan 8.270 nan 0.000 0.448 28 T N 1.234 115.875 114.554 0.145 0.000 2.848 28 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 28 T C -0.336 174.121 174.700 -0.405 0.000 0.995 28 T CA -0.701 61.384 62.100 -0.024 0.000 0.970 28 T CB 1.357 70.224 68.868 -0.001 0.000 0.976 28 T HN 0.475 nan 8.240 nan 0.000 0.441 29 V N 1.046 120.477 119.914 -0.806 0.000 2.667 29 V HA 0.830 4.950 4.120 -0.000 0.000 0.308 29 V C -1.746 173.772 176.094 -0.961 0.000 1.048 29 V CA -1.018 60.729 62.300 -0.921 0.000 0.928 29 V CB 1.187 32.387 31.823 -1.038 0.000 1.004 29 V HN 0.820 nan 8.190 nan 0.000 0.444 30 Y N 1.340 121.406 120.300 -0.390 0.000 2.373 30 Y HA 0.716 5.266 4.550 -0.000 0.000 0.336 30 Y C -0.081 175.765 175.900 -0.089 0.000 0.979 30 Y CA -0.563 57.428 58.100 -0.181 0.000 1.080 30 Y CB 2.069 40.406 38.460 -0.205 0.000 1.190 30 Y HN 0.892 nan 8.280 nan 0.000 0.446 31 E N 5.525 125.888 120.200 0.272 0.000 2.234 31 E HA 0.730 5.080 4.350 -0.000 0.000 0.266 31 E C -1.181 175.603 176.600 0.306 0.000 0.877 31 E CA -0.827 55.783 56.400 0.350 0.000 0.758 31 E CB 1.241 31.289 29.700 0.580 0.000 1.170 31 E HN 0.718 nan 8.360 nan 0.000 0.415 32 M N 1.090 120.846 119.600 0.260 0.000 2.569 32 M HA 0.548 5.028 4.480 -0.000 0.000 0.279 32 M C -1.434 174.986 176.300 0.199 0.000 1.253 32 M CA -0.813 54.575 55.300 0.148 0.000 0.867 32 M CB 2.221 34.834 32.600 0.023 0.000 1.727 32 M HN 0.233 nan 8.290 nan 0.000 0.467 33 T N 2.012 116.647 114.554 0.134 0.000 2.779 33 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 33 T C -0.471 174.263 174.700 0.058 0.000 0.987 33 T CA -0.523 61.663 62.100 0.142 0.000 0.966 33 T CB 1.533 70.509 68.868 0.179 0.000 0.933 33 T HN 0.506 nan 8.240 nan 0.000 0.442 34 V N 2.112 122.058 119.914 0.054 0.000 2.513 34 V HA 0.623 4.743 4.120 -0.000 0.000 0.299 34 V C -0.037 176.053 176.094 -0.008 0.000 1.035 34 V CA -0.967 61.350 62.300 0.027 0.000 0.889 34 V CB 1.659 33.515 31.823 0.055 0.000 0.988 34 V HN 1.072 nan 8.190 nan 0.000 0.440 35 C N 5.066 124.349 119.300 -0.027 0.000 2.396 35 C HA 0.848 5.308 4.460 -0.000 0.000 0.321 35 C C -0.612 174.330 174.990 -0.080 0.000 1.233 35 C CA -0.125 58.863 59.018 -0.050 0.000 1.440 35 C CB 0.632 28.347 27.740 -0.041 0.000 2.110 35 C HN 0.760 nan 8.230 nan 0.000 0.473 36 V N 7.453 127.291 119.914 -0.127 0.000 2.483 36 V HA 0.535 4.655 4.120 -0.000 0.000 0.297 36 V C -0.478 175.457 176.094 -0.266 0.000 1.027 36 V CA -0.306 61.870 62.300 -0.207 0.000 0.855 36 V CB 1.612 33.262 31.823 -0.289 0.000 0.995 36 V HN 0.810 nan 8.190 nan 0.000 0.424 37 L N 5.822 126.911 121.223 -0.222 0.000 2.362 37 L HA 0.644 4.984 4.340 -0.000 0.000 0.275 37 L C -0.710 176.010 176.870 -0.250 0.000 0.998 37 L CA -0.445 54.267 54.840 -0.213 0.000 0.820 37 L CB 2.033 44.059 42.059 -0.057 0.000 1.270 37 L HN 0.400 nan 8.230 nan 0.000 0.415 38 L N 2.186 123.166 121.223 -0.406 0.000 2.334 38 L HA 0.638 4.978 4.340 -0.000 0.000 0.270 38 L C -0.447 176.346 176.870 -0.129 0.000 1.018 38 L CA -0.713 53.906 54.840 -0.368 0.000 0.811 38 L CB 2.024 43.735 42.059 -0.580 0.000 1.271 38 L HN 0.589 nan 8.230 nan 0.000 0.443 39 E N -0.190 119.958 120.200 -0.086 0.000 2.331 39 E HA 0.670 5.020 4.350 -0.000 0.000 0.275 39 E C -0.736 175.852 176.600 -0.020 0.000 0.895 39 E CA -0.428 55.986 56.400 0.024 0.000 0.753 39 E CB 2.936 32.691 29.700 0.092 0.000 1.216 39 E HN 0.807 nan 8.360 nan 0.000 0.434 40 G N 1.586 110.401 108.800 0.026 0.000 2.392 40 G HA2 0.042 4.002 3.960 -0.000 0.000 0.260 40 G HA3 0.042 4.002 3.960 -0.000 0.000 0.260 40 G C -1.218 173.730 174.900 0.080 0.000 1.226 40 G CA -0.797 44.281 45.100 -0.036 0.000 0.913 40 G HN 0.412 nan 8.290 nan 0.000 0.483 41 E N 1.334 121.586 120.200 0.086 0.000 2.148 41 E HA 0.254 4.604 4.350 -0.000 0.000 0.308 41 E C 1.075 177.787 176.600 0.187 0.000 1.278 41 E CA -0.068 56.430 56.400 0.164 0.000 1.368 41 E CB -0.195 29.619 29.700 0.190 0.000 1.229 41 E HN 0.457 nan 8.360 nan 0.000 0.494 42 I N -2.494 118.180 120.570 0.173 0.000 3.974 42 I HA 0.215 4.385 4.170 -0.000 0.000 0.334 42 I C 0.613 176.856 176.117 0.211 0.000 1.437 42 I CA -0.190 61.221 61.300 0.185 0.000 1.113 42 I CB 0.407 38.531 38.000 0.206 0.000 1.063 42 I HN -0.036 nan 8.210 nan 0.000 0.400 43 E N 2.254 122.554 120.200 0.166 0.000 2.130 43 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 43 E C 2.216 178.926 176.600 0.183 0.000 0.998 43 E CA 2.652 59.148 56.400 0.161 0.000 0.806 43 E CB -0.625 29.120 29.700 0.075 0.000 0.738 43 E HN 0.713 nan 8.360 nan 0.000 0.459 44 T N -1.572 113.048 114.554 0.109 0.000 2.977 44 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 44 T C 1.871 176.587 174.700 0.027 0.000 1.105 44 T CA 1.195 63.331 62.100 0.060 0.000 1.116 44 T CB -0.432 68.453 68.868 0.028 0.000 0.878 44 T HN 0.221 nan 8.240 nan 0.000 0.509 45 S N -0.066 115.638 115.700 0.006 0.000 2.461 45 S HA 0.033 4.503 4.470 -0.000 0.000 0.228 45 S C 1.616 176.092 174.600 -0.207 0.000 1.005 45 S CA 0.034 58.145 58.200 -0.149 0.000 0.942 45 S CB -0.679 62.348 63.200 -0.289 0.000 0.776 45 S HN 0.628 nan 8.310 nan 0.000 0.514 46 Y N 2.570 122.840 120.300 -0.050 0.000 2.301 46 Y HA 0.065 4.614 4.550 -0.000 0.000 0.295 46 Y C 3.281 179.165 175.900 -0.027 0.000 1.126 46 Y CA 1.216 59.293 58.100 -0.039 0.000 1.154 46 Y CB -0.768 37.675 38.460 -0.029 0.000 1.075 46 Y HN 0.471 nan 8.280 nan 0.000 0.534 47 T N -2.544 112.101 114.554 0.151 0.000 2.978 47 T HA 0.001 4.351 4.350 -0.000 0.000 0.262 47 T C 1.351 176.073 174.700 0.036 0.000 1.063 47 T CA 0.887 63.033 62.100 0.077 0.000 1.140 47 T CB 0.053 68.958 68.868 0.062 0.000 0.886 47 T HN -0.014 nan 8.240 nan 0.000 0.470 48 K N 0.673 121.086 120.400 0.021 0.000 2.438 48 K HA 0.627 4.947 4.320 -0.000 0.000 0.206 48 K C 0.972 177.560 176.600 -0.021 0.000 1.081 48 K CA 0.484 56.771 56.287 0.000 0.000 1.053 48 K CB 0.698 33.198 32.500 -0.000 0.000 0.908 48 K HN 0.472 nan 8.250 nan 0.000 0.556 49 A N 2.253 125.050 122.820 -0.039 0.000 2.930 49 A HA -0.187 4.133 4.320 -0.000 0.000 0.273 49 A C -0.275 177.266 177.584 -0.072 0.000 1.435 49 A CA 0.949 52.944 52.037 -0.070 0.000 0.780 49 A CB -2.225 16.742 19.000 -0.054 0.000 1.034 49 A HN 0.310 nan 8.150 nan 0.000 0.562 50 D N 0.080 120.439 120.400 -0.068 0.000 2.380 50 D HA 0.430 5.069 4.640 -0.000 0.000 0.230 50 D C 0.937 177.184 176.300 -0.089 0.000 1.154 50 D CA -0.340 53.622 54.000 -0.063 0.000 0.859 50 D CB 0.215 40.989 40.800 -0.043 0.000 1.045 50 D HN 0.245 nan 8.370 nan 0.000 0.495 51 N N 1.582 120.229 118.700 -0.089 0.000 2.461 51 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 51 N C 1.602 177.065 175.510 -0.078 0.000 1.134 51 N CA 0.237 53.227 53.050 -0.101 0.000 0.878 51 N CB 0.220 38.652 38.487 -0.091 0.000 0.972 51 N HN 0.485 nan 8.380 nan 0.000 0.456 52 S N 0.096 115.755 115.700 -0.069 0.000 2.399 52 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 52 S C 1.904 176.447 174.600 -0.095 0.000 1.022 52 S CA 1.162 59.321 58.200 -0.068 0.000 0.983 52 S CB -0.638 62.522 63.200 -0.067 0.000 0.803 52 S HN 0.154 nan 8.310 nan 0.000 0.480 53 V N -1.437 118.419 119.914 -0.098 0.000 3.623 53 V HA 0.477 4.596 4.120 -0.000 0.000 0.271 53 V C 0.583 176.737 176.094 0.099 0.000 1.248 53 V CA -0.195 62.045 62.300 -0.101 0.000 1.156 53 V CB -0.997 30.802 31.823 -0.039 0.000 0.870 53 V HN 0.445 nan 8.190 nan 0.000 0.453 54 I N 1.037 121.602 120.570 -0.008 0.000 2.331 54 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 54 I C -0.288 175.843 176.117 0.024 0.000 0.998 54 I CA -0.470 60.810 61.300 -0.032 0.000 1.267 54 I CB 1.847 39.720 38.000 -0.212 0.000 1.386 54 I HN -0.074 nan 8.210 nan 0.000 0.476 55 V N 7.413 127.385 119.914 0.097 0.000 2.368 55 V HA 0.309 4.429 4.120 -0.000 0.000 0.266 55 V C 0.733 176.898 176.094 0.118 0.000 1.045 55 V CA -0.721 61.581 62.300 0.004 0.000 0.899 55 V CB 0.951 32.643 31.823 -0.219 0.000 1.006 55 V HN 0.868 nan 8.190 nan 0.000 0.470 56 A N 4.292 127.158 122.820 0.076 0.000 2.584 56 A HA 0.135 4.455 4.320 -0.000 0.000 0.239 56 A C 1.748 179.396 177.584 0.107 0.000 1.043 56 A CA 0.710 52.798 52.037 0.084 0.000 0.756 56 A CB 0.036 19.068 19.000 0.054 0.000 0.963 56 A HN 1.132 nan 8.150 nan 0.000 0.511 57 T N -0.011 114.616 114.554 0.121 0.000 2.803 57 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 57 T C 1.255 175.984 174.700 0.050 0.000 1.052 57 T CA 1.952 64.097 62.100 0.075 0.000 1.136 57 T CB -0.435 68.482 68.868 0.081 0.000 0.864 57 T HN 0.738 nan 8.240 nan 0.000 0.467 58 D N 1.111 121.547 120.400 0.059 0.000 2.178 58 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 58 D C 2.138 178.484 176.300 0.077 0.000 0.980 58 D CA 1.182 55.219 54.000 0.062 0.000 0.842 58 D CB -0.272 40.562 40.800 0.058 0.000 0.948 58 D HN 0.447 nan 8.370 nan 0.000 0.472 59 S N -0.715 115.037 115.700 0.087 0.000 2.436 59 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 59 S C 1.989 176.675 174.600 0.143 0.000 1.014 59 S CA 0.147 58.416 58.200 0.115 0.000 0.950 59 S CB -0.057 63.218 63.200 0.125 0.000 0.784 59 S HN 0.321 nan 8.310 nan 0.000 0.504 60 I N 1.839 122.483 120.570 0.123 0.000 2.315 60 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 60 I C 2.506 178.672 176.117 0.081 0.000 1.117 60 I CA 1.152 62.541 61.300 0.149 0.000 1.404 60 I CB -0.167 37.806 38.000 -0.044 0.000 1.071 60 I HN 0.253 nan 8.210 nan 0.000 0.419 61 K N 1.022 121.426 120.400 0.008 0.000 2.026 61 K HA -0.215 4.104 4.320 -0.000 0.000 0.208 61 K C 1.911 178.438 176.600 -0.122 0.000 1.048 61 K CA 1.720 57.946 56.287 -0.101 0.000 0.929 61 K CB -0.102 32.379 32.500 -0.033 0.000 0.713 61 K HN 0.231 nan 8.250 nan 0.000 0.439 62 N N 0.498 119.236 118.700 0.063 0.000 2.104 62 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 62 N C 1.724 177.284 175.510 0.082 0.000 1.024 62 N CA 1.961 55.101 53.050 0.150 0.000 0.853 62 N CB -0.830 37.736 38.487 0.133 0.000 1.008 62 N HN 0.286 nan 8.380 nan 0.000 0.424 63 T N 1.766 116.343 114.554 0.037 0.000 2.759 63 T HA -0.011 4.339 4.350 -0.000 0.000 0.269 63 T C 2.072 176.721 174.700 -0.086 0.000 1.042 63 T CA 0.664 62.728 62.100 -0.059 0.000 1.140 63 T CB -0.168 68.652 68.868 -0.080 0.000 0.864 63 T HN 0.218 nan 8.240 nan 0.000 0.455 64 I N -0.243 120.284 120.570 -0.073 0.000 2.286 64 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 64 I C 2.067 178.191 176.117 0.012 0.000 1.115 64 I CA 1.308 62.568 61.300 -0.067 0.000 1.392 64 I CB -0.315 37.575 38.000 -0.183 0.000 1.065 64 I HN 0.231 nan 8.210 nan 0.000 0.418 65 Y N 0.505 120.855 120.300 0.083 0.000 2.220 65 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 65 Y C 2.381 178.307 175.900 0.044 0.000 1.129 65 Y CA 0.860 58.999 58.100 0.065 0.000 1.161 65 Y CB -0.679 37.811 38.460 0.050 0.000 0.997 65 Y HN 0.039 nan 8.280 nan 0.000 0.522 66 I N -0.703 119.968 120.570 0.168 0.000 2.226 66 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 66 I C 2.116 178.260 176.117 0.045 0.000 1.100 66 I CA 1.805 63.149 61.300 0.073 0.000 1.374 66 I CB -0.627 37.379 38.000 0.010 0.000 1.057 66 I HN 0.174 nan 8.210 nan 0.000 0.413 67 T N 0.711 115.280 114.554 0.024 0.000 2.746 67 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 67 T C 2.047 176.906 174.700 0.265 0.000 1.039 67 T CA 1.376 63.513 62.100 0.062 0.000 1.142 67 T CB -0.339 68.496 68.868 -0.054 0.000 0.866 67 T HN 0.473 nan 8.240 nan 0.000 0.444 68 A N 1.502 124.496 122.820 0.291 0.000 1.972 68 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 68 A C 2.187 179.771 177.584 0.001 0.000 1.169 68 A CA 1.923 53.988 52.037 0.047 0.000 0.635 68 A CB -0.444 18.527 19.000 -0.048 0.000 0.810 68 A HN 0.414 nan 8.150 nan 0.000 0.446 69 K N 0.128 120.561 120.400 0.055 0.000 2.062 69 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 69 K C 1.906 178.517 176.600 0.019 0.000 1.051 69 K CA 1.791 58.096 56.287 0.030 0.000 0.941 69 K CB -0.277 32.248 32.500 0.042 0.000 0.719 69 K HN 0.565 nan 8.250 nan 0.000 0.440 70 Q N 0.033 119.850 119.800 0.028 0.000 2.425 70 Q HA 0.117 4.457 4.340 -0.000 0.000 0.204 70 Q C -0.294 175.717 176.000 0.018 0.000 0.933 70 Q CA 0.258 56.071 55.803 0.017 0.000 0.939 70 Q CB 0.288 29.031 28.738 0.009 0.000 1.044 70 Q HN 0.332 nan 8.270 nan 0.000 0.513 71 N N 0.670 119.391 118.700 0.035 0.000 2.571 71 N HA 0.389 5.129 4.740 -0.000 0.000 0.273 71 N C -2.942 172.558 175.510 -0.018 0.000 1.340 71 N CA -1.597 51.474 53.050 0.035 0.000 0.789 71 N CB 1.837 40.384 38.487 0.100 0.000 1.514 71 N HN -0.200 nan 8.380 nan 0.000 0.499 72 P HA 0.065 nan 4.420 nan 0.000 0.275 72 P C 0.836 178.005 177.300 -0.219 0.000 1.227 72 P CA -0.225 62.785 63.100 -0.150 0.000 0.781 72 P CB 0.845 32.470 31.700 -0.126 0.000 0.906 73 V N -0.549 119.080 119.914 -0.474 0.000 3.596 73 V HA 0.232 4.352 4.120 -0.000 0.000 0.289 73 V C 0.545 176.330 176.094 -0.515 0.000 1.336 73 V CA 0.391 62.256 62.300 -0.724 0.000 1.137 73 V CB -0.387 30.911 31.823 -0.875 0.000 0.966 73 V HN 0.553 nan 8.190 nan 0.000 0.428 74 T N 2.322 116.606 114.554 -0.451 0.000 2.952 74 T HA 0.590 4.939 4.350 -0.000 0.000 0.305 74 T C -2.978 171.605 174.700 -0.195 0.000 1.064 74 T CA -1.158 60.722 62.100 -0.367 0.000 1.008 74 T CB 2.234 70.753 68.868 -0.581 0.000 1.078 74 T HN 0.321 nan 8.240 nan 0.000 0.459 75 P HA 0.338 nan 4.420 nan 0.000 0.274 75 P C -2.161 175.050 177.300 -0.148 0.000 1.246 75 P CA -1.416 61.617 63.100 -0.113 0.000 0.795 75 P CB 0.437 32.133 31.700 -0.006 0.000 1.006 76 P HA -0.173 nan 4.420 nan 0.000 0.216 76 P C 1.132 178.325 177.300 -0.178 0.000 1.150 76 P CA 1.567 64.596 63.100 -0.118 0.000 0.837 76 P CB 0.092 31.716 31.700 -0.128 0.000 0.786 77 E N -0.485 119.497 120.200 -0.363 0.000 2.118 77 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 77 E C 1.991 178.287 176.600 -0.507 0.000 0.992 77 E CA 0.779 56.814 56.400 -0.607 0.000 0.804 77 E CB -1.029 27.831 29.700 -1.400 0.000 0.741 77 E HN 0.193 nan 8.360 nan 0.000 0.458 78 L N -0.495 120.505 121.223 -0.372 0.000 2.023 78 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 78 L C 2.013 178.826 176.870 -0.095 0.000 1.073 78 L CA 1.455 56.181 54.840 -0.190 0.000 0.745 78 L CB -0.564 41.446 42.059 -0.081 0.000 0.900 78 L HN 0.116 nan 8.230 nan 0.000 0.435 79 F N 0.884 120.721 119.950 -0.188 0.000 2.126 79 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 79 F C 2.185 177.910 175.800 -0.125 0.000 1.096 79 F CA 1.737 59.648 58.000 -0.149 0.000 1.255 79 F CB -1.065 37.842 39.000 -0.155 0.000 0.997 79 F HN 0.161 nan 8.300 nan 0.000 0.479 80 G N -0.981 107.699 108.800 -0.201 0.000 2.442 80 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 80 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 80 G C 1.772 176.530 174.900 -0.235 0.000 1.141 80 G CA 1.060 46.011 45.100 -0.248 0.000 0.763 80 G HN 0.458 nan 8.290 nan 0.000 0.554 81 S N 0.518 116.095 115.700 -0.205 0.000 2.357 81 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 81 S C 2.249 176.760 174.600 -0.148 0.000 1.031 81 S CA 0.783 58.892 58.200 -0.152 0.000 0.982 81 S CB -0.194 62.917 63.200 -0.148 0.000 0.853 81 S HN 0.334 nan 8.310 nan 0.000 0.458 82 I N 1.044 121.503 120.570 -0.185 0.000 2.226 82 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 82 I C 2.228 178.215 176.117 -0.216 0.000 1.100 82 I CA 0.732 61.930 61.300 -0.171 0.000 1.374 82 I CB -0.227 37.682 38.000 -0.151 0.000 1.057 82 I HN 0.197 nan 8.210 nan 0.000 0.413 83 L N 0.683 121.680 121.223 -0.377 0.000 2.017 83 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 83 L C 2.390 179.251 176.870 -0.015 0.000 1.073 83 L CA 2.258 56.901 54.840 -0.328 0.000 0.745 83 L CB -1.413 40.324 42.059 -0.537 0.000 0.894 83 L HN 0.232 nan 8.230 nan 0.000 0.432 84 G N -2.443 106.341 108.800 -0.026 0.000 2.408 84 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 84 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 84 G C 1.462 176.409 174.900 0.078 0.000 1.150 84 G CA 1.115 46.254 45.100 0.066 0.000 0.776 84 G HN 0.409 nan 8.290 nan 0.000 0.542 85 T N -0.093 114.463 114.554 0.002 0.000 2.788 85 T HA -0.115 4.234 4.350 -0.000 0.000 0.268 85 T C 1.985 176.669 174.700 -0.026 0.000 1.044 85 T CA 1.544 63.635 62.100 -0.014 0.000 1.139 85 T CB -0.303 68.543 68.868 -0.037 0.000 0.867 85 T HN 0.631 nan 8.240 nan 0.000 0.454 86 H N 0.462 119.442 119.070 -0.149 0.000 2.319 86 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 86 H C 1.800 176.968 175.328 -0.266 0.000 1.092 86 H CA 1.787 57.676 56.048 -0.265 0.000 1.302 86 H CB -0.518 28.989 29.762 -0.425 0.000 1.373 86 H HN 0.349 nan 8.280 nan 0.000 0.497 87 F N 0.628 120.569 119.950 -0.014 0.000 2.134 87 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 87 F C 2.480 178.248 175.800 -0.054 0.000 1.097 87 F CA 1.573 59.579 58.000 0.011 0.000 1.264 87 F CB -0.451 38.585 39.000 0.059 0.000 1.001 87 F HN 0.348 nan 8.300 nan 0.000 0.479 88 I N -2.593 118.022 120.570 0.075 0.000 2.928 88 I HA -0.059 4.111 4.170 -0.000 0.000 0.266 88 I C 1.727 177.816 176.117 -0.047 0.000 1.234 88 I CA 1.320 62.628 61.300 0.013 0.000 1.483 88 I CB -0.541 37.468 38.000 0.014 0.000 1.097 88 I HN 0.124 nan 8.210 nan 0.000 0.455 89 E N 1.356 121.476 120.200 -0.133 0.000 2.216 89 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 89 E C 1.818 178.253 176.600 -0.275 0.000 0.973 89 E CA 0.360 56.658 56.400 -0.169 0.000 0.851 89 E CB 0.198 29.794 29.700 -0.173 0.000 0.804 89 E HN 0.292 nan 8.360 nan 0.000 0.477 90 K N 0.227 120.336 120.400 -0.486 0.000 2.116 90 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 90 K C -0.291 175.871 176.600 -0.730 0.000 1.052 90 K CA 0.870 56.712 56.287 -0.743 0.000 0.952 90 K CB 0.134 31.890 32.500 -1.240 0.000 0.729 90 K HN -0.047 nan 8.250 nan 0.000 0.446 91 Y N 0.991 121.234 120.300 -0.096 0.000 2.328 91 Y HA 0.340 4.890 4.550 -0.000 0.000 0.333 91 Y C 0.694 176.576 175.900 -0.031 0.000 0.958 91 Y CA -1.116 56.972 58.100 -0.020 0.000 1.167 91 Y CB 1.354 39.788 38.460 -0.043 0.000 1.151 91 Y HN -0.054 nan 8.280 nan 0.000 0.470 92 N N 1.354 120.165 118.700 0.186 0.000 2.104 92 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 92 N C 1.668 177.232 175.510 0.090 0.000 1.024 92 N CA 1.685 54.819 53.050 0.140 0.000 0.853 92 N CB -0.195 38.379 38.487 0.146 0.000 1.008 92 N HN 0.797 nan 8.380 nan 0.000 0.424 93 H N -0.428 118.611 119.070 -0.051 0.000 2.551 93 H HA 0.124 4.680 4.556 -0.000 0.000 0.266 93 H C 0.213 175.274 175.328 -0.446 0.000 0.977 93 H CA 0.028 55.958 56.048 -0.197 0.000 1.163 93 H CB 0.005 29.736 29.762 -0.051 0.000 1.381 93 H HN 0.025 nan 8.280 nan 0.000 0.581 94 I N 3.370 123.549 120.570 -0.651 0.000 2.297 94 I HA 0.052 4.222 4.170 -0.000 0.000 0.291 94 I C 0.494 176.376 176.117 -0.392 0.000 1.033 94 I CA -0.401 60.598 61.300 -0.501 0.000 1.253 94 I CB 0.880 38.707 38.000 -0.288 0.000 1.396 94 I HN 0.276 nan 8.210 nan 0.000 0.476 95 H N 4.530 123.576 119.070 -0.041 0.000 2.648 95 H HA 0.462 5.018 4.556 -0.000 0.000 0.265 95 H C 0.498 175.794 175.328 -0.055 0.000 0.961 95 H CA 0.088 56.120 56.048 -0.026 0.000 1.185 95 H CB 1.118 30.878 29.762 -0.003 0.000 1.449 95 H HN 0.617 nan 8.280 nan 0.000 0.523 96 A N 0.700 123.502 122.820 -0.029 0.000 2.486 96 A HA 0.745 5.065 4.320 -0.000 0.000 0.300 96 A C -1.084 176.301 177.584 -0.331 0.000 1.048 96 A CA -0.193 51.746 52.037 -0.163 0.000 0.696 96 A CB 1.568 20.489 19.000 -0.131 0.000 1.278 96 A HN 0.209 nan 8.150 nan 0.000 0.405 97 A N 2.134 124.685 122.820 -0.448 0.000 2.359 97 A HA 0.754 5.074 4.320 -0.000 0.000 0.303 97 A C -1.169 176.076 177.584 -0.565 0.000 1.066 97 A CA -0.550 51.226 52.037 -0.435 0.000 0.730 97 A CB 0.859 19.756 19.000 -0.171 0.000 1.211 97 A HN 0.839 nan 8.150 nan 0.000 0.439 98 H N 2.104 121.099 119.070 -0.125 0.000 2.638 98 H HA 0.445 5.001 4.556 -0.000 0.000 0.317 98 H C -1.105 174.151 175.328 -0.120 0.000 1.006 98 H CA -0.447 55.540 56.048 -0.101 0.000 1.222 98 H CB 1.453 31.160 29.762 -0.091 0.000 1.419 98 H HN 0.324 nan 8.280 nan 0.000 0.489 99 V N 4.004 123.906 119.914 -0.019 0.000 2.384 99 V HA 0.170 4.290 4.120 -0.000 0.000 0.287 99 V C 0.290 176.358 176.094 -0.045 0.000 1.020 99 V CA -0.761 61.505 62.300 -0.057 0.000 0.850 99 V CB 1.559 33.327 31.823 -0.091 0.000 0.987 99 V HN 0.671 nan 8.190 nan 0.000 0.436 100 N N 4.047 122.720 118.700 -0.045 0.000 2.362 100 N HA 0.716 5.456 4.740 -0.000 0.000 0.298 100 N C -1.251 174.234 175.510 -0.042 0.000 1.048 100 N CA -0.515 52.507 53.050 -0.047 0.000 0.858 100 N CB 1.261 39.721 38.487 -0.045 0.000 1.218 100 N HN 0.623 nan 8.380 nan 0.000 0.488 101 I N 2.778 123.316 120.570 -0.053 0.000 2.569 101 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 101 I C -1.082 174.979 176.117 -0.093 0.000 1.088 101 I CA -0.945 60.327 61.300 -0.047 0.000 1.047 101 I CB 2.063 40.050 38.000 -0.021 0.000 1.237 101 I HN 0.207 nan 8.210 nan 0.000 0.421 102 V N 5.045 124.885 119.914 -0.124 0.000 2.409 102 V HA 0.313 4.432 4.120 -0.000 0.000 0.291 102 V C -0.313 175.560 176.094 -0.369 0.000 1.020 102 V CA -0.474 61.689 62.300 -0.228 0.000 0.848 102 V CB 1.719 33.401 31.823 -0.235 0.000 0.990 102 V HN 0.803 nan 8.190 nan 0.000 0.430 103 C N 4.828 123.934 119.300 -0.322 0.000 2.307 103 C HA 0.545 5.005 4.460 -0.000 0.000 0.340 103 C C 0.312 175.091 174.990 -0.351 0.000 1.275 103 C CA -0.878 57.969 59.018 -0.286 0.000 1.811 103 C CB -0.731 26.905 27.740 -0.173 0.000 2.372 103 C HN 0.871 nan 8.230 nan 0.000 0.531 104 H N 0.851 119.883 119.070 -0.064 0.000 2.502 104 H HA 0.392 4.948 4.556 -0.000 0.000 0.327 104 H C 0.230 175.432 175.328 -0.211 0.000 1.099 104 H CA -0.278 55.679 56.048 -0.153 0.000 1.323 104 H CB 0.643 30.284 29.762 -0.203 0.000 1.450 104 H HN 0.505 nan 8.280 nan 0.000 0.502 105 R N 2.339 122.764 120.500 -0.126 0.000 2.401 105 R HA 0.037 4.377 4.340 -0.000 0.000 0.299 105 R C -0.900 175.247 176.300 -0.256 0.000 1.064 105 R CA 0.318 56.347 56.100 -0.117 0.000 1.000 105 R CB 0.472 30.746 30.300 -0.044 0.000 0.973 105 R HN 0.665 nan 8.270 nan 0.000 0.438 106 W N 2.252 123.576 121.300 0.039 0.000 2.492 106 W HA 0.173 4.833 4.660 -0.000 0.000 0.287 106 W C -0.528 176.077 176.519 0.142 0.000 1.008 106 W CA -0.647 56.722 57.345 0.040 0.000 1.557 106 W CB 1.916 31.283 29.460 -0.154 0.000 1.419 106 W HN 0.401 nan 8.180 nan 0.000 0.408 107 T N 2.875 117.692 114.554 0.438 0.000 2.817 107 T HA 0.207 4.557 4.350 -0.000 0.000 0.293 107 T C 0.346 175.277 174.700 0.385 0.000 0.964 107 T CA -0.513 61.796 62.100 0.348 0.000 1.085 107 T CB 0.785 69.781 68.868 0.213 0.000 0.921 107 T HN 0.243 nan 8.240 nan 0.000 0.502 108 R N 3.619 124.296 120.500 0.295 0.000 2.538 108 R HA 0.136 4.476 4.340 -0.000 0.000 0.282 108 R C 0.354 176.638 176.300 -0.027 0.000 1.009 108 R CA 0.061 56.155 56.100 -0.009 0.000 1.063 108 R CB 0.233 30.517 30.300 -0.026 0.000 0.945 108 R HN 0.621 nan 8.270 nan 0.000 0.414 109 M N 2.700 122.225 119.600 -0.125 0.000 2.226 109 M HA 0.017 4.496 4.480 -0.000 0.000 0.324 109 M C -0.442 175.840 176.300 -0.030 0.000 1.112 109 M CA 0.826 56.093 55.300 -0.055 0.000 1.176 109 M CB 0.745 33.282 32.600 -0.106 0.000 1.430 109 M HN 0.576 nan 8.290 nan 0.000 0.462 110 D N 1.896 122.293 120.400 -0.004 0.000 2.471 110 D HA 0.380 5.020 4.640 -0.000 0.000 0.245 110 D C -1.154 175.150 176.300 0.007 0.000 1.116 110 D CA -0.230 53.772 54.000 0.004 0.000 0.853 110 D CB 1.006 41.813 40.800 0.011 0.000 1.123 110 D HN 0.220 nan 8.370 nan 0.000 0.540 111 I N 2.716 123.296 120.570 0.017 0.000 2.362 111 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 111 I C 0.037 176.161 176.117 0.012 0.000 0.994 111 I CA -0.461 60.852 61.300 0.021 0.000 1.158 111 I CB 1.616 39.651 38.000 0.058 0.000 1.315 111 I HN 0.476 nan 8.210 nan 0.000 0.451 112 D N 5.128 125.533 120.400 0.008 0.000 2.837 112 D HA -0.186 4.454 4.640 -0.000 0.000 0.230 112 D C 1.242 177.542 176.300 0.000 0.000 1.152 112 D CA 1.499 55.501 54.000 0.003 0.000 0.736 112 D CB -0.986 39.815 40.800 0.001 0.000 1.084 112 D HN 1.148 nan 8.370 nan 0.000 0.429 113 G N -0.388 108.413 108.800 0.002 0.000 2.184 113 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 113 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 113 G C 0.142 175.039 174.900 -0.004 0.000 0.975 113 G CA 0.893 45.994 45.100 0.002 0.000 0.642 113 G HN 0.627 nan 8.290 nan 0.000 0.536 114 K N -0.020 120.374 120.400 -0.010 0.000 2.324 114 K HA 0.617 4.936 4.320 -0.000 0.000 0.253 114 K C -3.308 173.274 176.600 -0.030 0.000 0.932 114 K CA -2.478 53.795 56.287 -0.023 0.000 0.799 114 K CB 2.808 35.285 32.500 -0.038 0.000 1.154 114 K HN -0.048 nan 8.250 nan 0.000 0.425 115 P HA -0.045 nan 4.420 nan 0.000 0.267 115 P C -0.785 176.462 177.300 -0.089 0.000 1.209 115 P CA 0.146 63.220 63.100 -0.043 0.000 0.763 115 P CB 0.268 31.948 31.700 -0.033 0.000 0.816 116 H N 6.468 125.427 119.070 -0.184 0.000 2.610 116 H HA 0.099 4.655 4.556 -0.000 0.000 0.336 116 H C -1.320 173.815 175.328 -0.322 0.000 1.087 116 H CA -1.696 54.192 56.048 -0.266 0.000 1.405 116 H CB 1.186 30.762 29.762 -0.310 0.000 1.460 116 H HN 0.307 nan 8.280 nan 0.000 0.538 117 P HA -0.086 nan 4.420 nan 0.000 0.226 117 P C 0.442 177.709 177.300 -0.055 0.000 1.153 117 P CA 1.425 64.400 63.100 -0.209 0.000 0.777 117 P CB 0.297 31.860 31.700 -0.228 0.000 0.794 118 H N -4.284 114.833 119.070 0.077 0.000 3.394 118 H HA 0.406 4.961 4.556 -0.000 0.000 0.256 118 H C -0.666 174.538 175.328 -0.207 0.000 1.180 118 H CA -0.341 55.712 56.048 0.009 0.000 1.064 118 H CB 0.084 29.920 29.762 0.123 0.000 1.854 118 H HN -0.189 nan 8.280 nan 0.000 0.731 119 S N 1.357 116.750 115.700 -0.512 0.000 2.454 119 S HA 0.572 5.042 4.470 -0.000 0.000 0.306 119 S C -0.982 173.182 174.600 -0.727 0.000 1.100 119 S CA -0.483 57.431 58.200 -0.478 0.000 1.087 119 S CB 0.999 63.860 63.200 -0.564 0.000 1.019 119 S HN 0.238 nan 8.310 nan 0.000 0.480 120 F N 1.548 121.476 119.950 -0.036 0.000 2.611 120 F HA 0.702 5.229 4.527 -0.000 0.000 0.324 120 F C -0.157 175.774 175.800 0.218 0.000 1.061 120 F CA -1.093 56.956 58.000 0.082 0.000 0.954 120 F CB 1.181 40.222 39.000 0.068 0.000 1.301 120 F HN 0.397 nan 8.300 nan 0.000 0.482 121 I N 1.121 122.008 120.570 0.529 0.000 2.647 121 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 121 I C -0.841 175.510 176.117 0.390 0.000 1.078 121 I CA -1.030 60.527 61.300 0.429 0.000 1.048 121 I CB 1.824 39.950 38.000 0.211 0.000 1.239 121 I HN 0.656 nan 8.210 nan 0.000 0.421 122 R N 5.369 125.970 120.500 0.168 0.000 2.408 122 R HA 0.203 4.542 4.340 -0.000 0.000 0.308 122 R C 0.287 176.563 176.300 -0.040 0.000 1.210 122 R CA -0.236 55.762 56.100 -0.169 0.000 1.115 122 R CB 0.028 30.069 30.300 -0.432 0.000 1.127 122 R HN 0.707 nan 8.270 nan 0.000 0.523 123 D N 1.632 122.040 120.400 0.012 0.000 2.087 123 D HA -0.135 4.505 4.640 -0.000 0.000 0.203 123 D C 0.407 176.710 176.300 0.004 0.000 0.976 123 D CA 1.180 55.197 54.000 0.029 0.000 0.865 123 D CB -0.626 40.209 40.800 0.059 0.000 1.005 123 D HN 0.439 nan 8.370 nan 0.000 0.449 124 S N -1.100 114.603 115.700 0.005 0.000 2.718 124 S HA 0.364 4.834 4.470 -0.000 0.000 0.300 124 S C 0.353 174.942 174.600 -0.019 0.000 1.117 124 S CA -0.610 57.591 58.200 0.001 0.000 1.002 124 S CB 2.266 65.479 63.200 0.021 0.000 1.092 124 S HN 0.020 nan 8.310 nan 0.000 0.542 125 E N 0.706 120.899 120.200 -0.013 0.000 2.437 125 E HA 0.158 4.508 4.350 -0.000 0.000 0.189 125 E C 0.397 177.001 176.600 0.007 0.000 1.054 125 E CA -0.102 56.291 56.400 -0.013 0.000 0.874 125 E CB -0.074 29.619 29.700 -0.012 0.000 1.011 125 E HN 0.728 nan 8.360 nan 0.000 0.474 126 E N 1.012 121.223 120.200 0.019 0.000 2.398 126 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 126 E C -0.400 176.226 176.600 0.043 0.000 1.046 126 E CA -0.040 56.385 56.400 0.042 0.000 0.908 126 E CB 0.536 30.279 29.700 0.071 0.000 0.963 126 E HN -0.150 nan 8.360 nan 0.000 0.431 127 K N 2.976 123.402 120.400 0.044 0.000 2.400 127 K HA 0.416 4.736 4.320 -0.000 0.000 0.246 127 K C -0.677 175.954 176.600 0.053 0.000 0.995 127 K CA -0.968 55.319 56.287 -0.000 0.000 0.840 127 K CB 1.866 34.326 32.500 -0.066 0.000 1.293 127 K HN 0.543 nan 8.250 nan 0.000 0.445 128 R N 1.604 122.086 120.500 -0.029 0.000 2.439 128 R HA 0.323 4.663 4.340 -0.000 0.000 0.310 128 R C -1.173 175.063 176.300 -0.108 0.000 0.955 128 R CA -0.271 55.813 56.100 -0.027 0.000 0.853 128 R CB 0.636 30.799 30.300 -0.227 0.000 1.171 128 R HN 0.697 nan 8.270 nan 0.000 0.449 129 N N 1.794 120.433 118.700 -0.102 0.000 2.545 129 N HA 0.611 5.351 4.740 -0.000 0.000 0.289 129 N C -1.364 174.055 175.510 -0.152 0.000 1.279 129 N CA -0.805 52.166 53.050 -0.131 0.000 0.824 129 N CB 2.352 40.766 38.487 -0.122 0.000 1.395 129 N HN 0.347 nan 8.380 nan 0.000 0.526 130 V N -2.742 117.091 119.914 -0.135 0.000 3.048 130 V HA 0.574 4.694 4.120 -0.000 0.000 0.303 130 V C -1.590 174.442 176.094 -0.104 0.000 1.214 130 V CA -0.771 61.448 62.300 -0.135 0.000 0.984 130 V CB 1.880 33.618 31.823 -0.140 0.000 1.054 130 V HN 0.757 nan 8.190 nan 0.000 0.430 131 Q N 2.526 122.274 119.800 -0.087 0.000 2.337 131 Q HA 0.690 5.030 4.340 -0.000 0.000 0.264 131 Q C -1.936 174.047 176.000 -0.027 0.000 1.007 131 Q CA -0.518 55.251 55.803 -0.055 0.000 0.727 131 Q CB 2.154 30.859 28.738 -0.055 0.000 1.256 131 Q HN 0.886 nan 8.270 nan 0.000 0.467 132 V N 3.666 123.564 119.914 -0.028 0.000 2.398 132 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 132 V C -0.479 175.624 176.094 0.015 0.000 1.026 132 V CA -0.641 61.649 62.300 -0.016 0.000 0.868 132 V CB 1.704 33.489 31.823 -0.064 0.000 0.982 132 V HN 0.716 nan 8.190 nan 0.000 0.443 133 D N 3.656 124.082 120.400 0.044 0.000 2.453 133 D HA 0.356 4.996 4.640 -0.000 0.000 0.238 133 D C -0.734 175.565 176.300 -0.002 0.000 1.088 133 D CA -0.122 53.913 54.000 0.059 0.000 0.854 133 D CB 2.368 43.258 40.800 0.151 0.000 1.076 133 D HN 0.279 nan 8.370 nan 0.000 0.533 134 V N 3.174 123.041 119.914 -0.080 0.000 2.304 134 V HA 0.198 4.317 4.120 -0.000 0.000 0.269 134 V C 0.332 176.382 176.094 -0.073 0.000 1.036 134 V CA -0.645 61.624 62.300 -0.053 0.000 0.840 134 V CB 1.441 33.234 31.823 -0.049 0.000 1.036 134 V HN 0.223 nan 8.190 nan 0.000 0.466 135 V N 4.159 124.059 119.914 -0.022 0.000 2.398 135 V HA 0.296 4.416 4.120 -0.000 0.000 0.286 135 V C 0.499 176.602 176.094 0.016 0.000 1.026 135 V CA -0.728 61.569 62.300 -0.006 0.000 0.868 135 V CB 1.693 33.528 31.823 0.019 0.000 0.982 135 V HN 0.911 nan 8.190 nan 0.000 0.443 136 E N 3.269 123.490 120.200 0.034 0.000 2.493 136 E HA 0.237 4.587 4.350 -0.000 0.000 0.255 136 E C 1.310 177.921 176.600 0.017 0.000 0.999 136 E CA 1.067 57.492 56.400 0.042 0.000 0.934 136 E CB 0.206 29.966 29.700 0.100 0.000 0.940 136 E HN 1.065 nan 8.360 nan 0.000 0.473 137 G N 4.411 113.220 108.800 0.015 0.000 2.184 137 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 137 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 137 G C 0.670 175.577 174.900 0.012 0.000 0.975 137 G CA 0.694 45.798 45.100 0.008 0.000 0.642 137 G HN 0.617 nan 8.290 nan 0.000 0.536 138 K N 0.011 120.422 120.400 0.018 0.000 2.447 138 K HA 0.483 4.802 4.320 -0.000 0.000 0.205 138 K C 1.388 178.008 176.600 0.034 0.000 1.059 138 K CA 0.364 56.664 56.287 0.022 0.000 1.065 138 K CB 1.174 33.686 32.500 0.019 0.000 0.885 138 K HN 1.363 nan 8.250 nan 0.000 0.545 139 G N 1.942 110.767 108.800 0.042 0.000 2.542 139 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.235 139 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.235 139 G C -0.667 174.277 174.900 0.074 0.000 1.286 139 G CA -0.713 44.427 45.100 0.067 0.000 0.904 139 G HN 0.120 nan 8.290 nan 0.000 0.577 140 I N 1.090 121.734 120.570 0.124 0.000 2.466 140 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 140 I C -1.129 175.089 176.117 0.169 0.000 1.026 140 I CA -0.675 60.706 61.300 0.136 0.000 1.078 140 I CB 2.079 40.171 38.000 0.155 0.000 1.249 140 I HN 0.330 nan 8.210 nan 0.000 0.429 141 D N 7.580 128.048 120.400 0.113 0.000 2.256 141 D HA 0.570 5.210 4.640 -0.000 0.000 0.240 141 D C -0.505 175.872 176.300 0.129 0.000 1.062 141 D CA -0.080 53.983 54.000 0.104 0.000 0.832 141 D CB 2.454 43.294 40.800 0.066 0.000 1.135 141 D HN 0.277 nan 8.370 nan 0.000 0.484 142 I N 1.694 122.382 120.570 0.198 0.000 2.509 142 I HA 0.308 4.478 4.170 -0.000 0.000 0.293 142 I C 0.067 176.339 176.117 0.258 0.000 1.020 142 I CA -0.691 60.729 61.300 0.200 0.000 1.088 142 I CB 1.912 40.029 38.000 0.195 0.000 1.267 142 I HN -0.114 nan 8.210 nan 0.000 0.430 143 K N 3.894 124.359 120.400 0.108 0.000 2.535 143 K HA 0.518 4.838 4.320 -0.000 0.000 0.253 143 K C -1.045 175.467 176.600 -0.146 0.000 0.953 143 K CA -0.361 55.927 56.287 0.001 0.000 0.863 143 K CB 1.967 34.434 32.500 -0.056 0.000 1.111 143 K HN 0.538 nan 8.250 nan 0.000 0.431 144 S N 0.916 116.407 115.700 -0.349 0.000 2.654 144 S HA 0.638 5.107 4.470 -0.000 0.000 0.283 144 S C -0.645 173.189 174.600 -1.278 0.000 1.180 144 S CA -0.657 57.129 58.200 -0.689 0.000 1.021 144 S CB 1.457 64.315 63.200 -0.571 0.000 1.018 144 S HN 0.720 nan 8.310 nan 0.000 0.532 145 S N 0.469 115.556 115.700 -1.022 0.000 2.611 145 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 145 S C -1.909 172.568 174.600 -0.205 0.000 1.131 145 S CA -1.067 56.648 58.200 -0.808 0.000 0.826 145 S CB 0.282 63.226 63.200 -0.426 0.000 1.095 145 S HN 0.751 nan 8.310 nan 0.000 0.461 146 L N -0.315 120.931 121.223 0.038 0.000 2.381 146 L HA 1.044 5.384 4.340 -0.000 0.000 0.268 146 L C -0.400 176.515 176.870 0.076 0.000 0.997 146 L CA -0.480 54.479 54.840 0.198 0.000 0.818 146 L CB 1.726 44.000 42.059 0.359 0.000 1.310 146 L HN 1.167 nan 8.230 nan 0.000 0.416 147 S N -0.523 115.214 115.700 0.063 0.000 2.596 147 S HA 0.822 5.292 4.470 -0.000 0.000 0.270 147 S C 0.376 174.990 174.600 0.023 0.000 1.155 147 S CA -0.221 57.991 58.200 0.021 0.000 0.827 147 S CB 1.154 64.348 63.200 -0.011 0.000 1.130 147 S HN 2.308 nan 8.310 nan 0.000 0.467 148 G N -0.382 108.422 108.800 0.006 0.000 2.136 148 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.242 148 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.242 148 G C -0.301 174.598 174.900 -0.001 0.000 0.989 148 G CA 0.179 45.280 45.100 0.002 0.000 0.682 148 G HN 1.328 nan 8.290 nan 0.000 0.522 149 L N 2.533 123.753 121.223 -0.006 0.000 2.295 149 L HA 0.671 5.011 4.340 -0.000 0.000 0.288 149 L C 0.277 177.104 176.870 -0.072 0.000 1.079 149 L CA -0.018 54.805 54.840 -0.028 0.000 0.830 149 L CB 0.764 42.808 42.059 -0.025 0.000 1.200 149 L HN 0.093 nan 8.230 nan 0.000 0.438 150 T N 5.636 120.147 114.554 -0.073 0.000 2.758 150 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 150 T C -0.267 174.352 174.700 -0.136 0.000 0.981 150 T CA -0.395 61.650 62.100 -0.092 0.000 0.965 150 T CB 1.096 69.935 68.868 -0.048 0.000 0.927 150 T HN 0.509 nan 8.240 nan 0.000 0.448 151 V N 1.918 121.696 119.914 -0.226 0.000 3.126 151 V HA 0.920 5.040 4.120 -0.000 0.000 0.314 151 V C -0.968 175.038 176.094 -0.147 0.000 1.138 151 V CA -1.266 60.860 62.300 -0.291 0.000 1.034 151 V CB 2.138 33.514 31.823 -0.745 0.000 1.075 151 V HN 0.840 nan 8.190 nan 0.000 0.442 152 L N 1.573 122.810 121.223 0.024 0.000 2.549 152 L HA 0.674 5.014 4.340 -0.000 0.000 0.259 152 L C -1.211 175.771 176.870 0.185 0.000 0.934 152 L CA -0.563 54.344 54.840 0.113 0.000 0.865 152 L CB 2.054 44.077 42.059 -0.061 0.000 1.352 152 L HN 1.039 nan 8.230 nan 0.000 0.410 153 K N 1.687 122.164 120.400 0.128 0.000 2.413 153 K HA 0.423 4.743 4.320 -0.000 0.000 0.257 153 K C 0.224 176.755 176.600 -0.116 0.000 0.946 153 K CA -0.203 56.067 56.287 -0.029 0.000 0.823 153 K CB 1.837 34.204 32.500 -0.223 0.000 1.109 153 K HN 0.548 nan 8.250 nan 0.000 0.427 154 S N 1.383 117.014 115.700 -0.115 0.000 2.507 154 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 154 S C 0.865 175.397 174.600 -0.113 0.000 0.988 154 S CA 0.921 59.031 58.200 -0.149 0.000 0.944 154 S CB -0.214 62.919 63.200 -0.111 0.000 0.762 154 S HN 0.804 nan 8.310 nan 0.000 0.526 155 T N -0.078 114.426 114.554 -0.084 0.000 2.627 155 T HA 0.388 4.738 4.350 -0.000 0.000 0.294 155 T C -1.223 173.445 174.700 -0.054 0.000 1.230 155 T CA -0.349 61.725 62.100 -0.043 0.000 1.084 155 T CB 0.167 69.030 68.868 -0.008 0.000 1.693 155 T HN 0.016 nan 8.240 nan 0.000 0.465 156 N N 0.335 119.025 118.700 -0.016 0.000 2.708 156 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 156 N C -1.083 174.401 175.510 -0.044 0.000 1.097 156 N CA 1.373 54.411 53.050 -0.021 0.000 0.710 156 N CB -1.065 37.391 38.487 -0.050 0.000 1.032 156 N HN 0.527 nan 8.380 nan 0.000 0.551 157 S N -0.723 114.967 115.700 -0.017 0.000 2.547 157 S HA 0.683 5.153 4.470 -0.000 0.000 0.281 157 S C -0.808 173.823 174.600 0.052 0.000 1.118 157 S CA -0.631 57.554 58.200 -0.024 0.000 0.947 157 S CB 1.154 64.311 63.200 -0.072 0.000 1.053 157 S HN 0.240 nan 8.310 nan 0.000 0.482 158 Q N 1.934 121.770 119.800 0.059 0.000 2.587 158 Q HA 0.720 5.060 4.340 -0.000 0.000 0.293 158 Q C -1.774 174.301 176.000 0.125 0.000 1.083 158 Q CA -0.880 54.986 55.803 0.106 0.000 0.792 158 Q CB 1.996 30.819 28.738 0.141 0.000 1.484 158 Q HN 0.531 nan 8.270 nan 0.000 0.446 159 F N 2.339 122.219 119.950 -0.117 0.000 3.395 159 F HA 0.434 4.961 4.527 -0.000 0.000 0.382 159 F C -2.128 173.673 175.800 0.002 0.000 1.264 159 F CA -0.574 57.341 58.000 -0.142 0.000 1.277 159 F CB 0.842 39.787 39.000 -0.091 0.000 1.780 159 F HN 0.689 nan 8.300 nan 0.000 0.691 160 W N 2.508 123.547 121.300 -0.435 0.000 3.039 160 W HA 0.626 5.286 4.660 -0.000 0.000 0.354 160 W C 0.510 176.796 176.519 -0.389 0.000 1.206 160 W CA -1.338 55.692 57.345 -0.525 0.000 1.134 160 W CB 0.938 29.811 29.460 -0.979 0.000 1.493 160 W HN 1.106 nan 8.180 nan 0.000 0.591 161 G N 0.854 109.650 108.800 -0.007 0.000 2.187 161 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.261 161 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.261 161 G C -0.296 174.469 174.900 -0.225 0.000 1.000 161 G CA 0.660 45.739 45.100 -0.035 0.000 0.718 161 G HN 0.832 nan 8.290 nan 0.000 0.519 162 F N -1.430 118.344 119.950 -0.293 0.000 2.368 162 F HA 0.760 5.287 4.527 -0.000 0.000 0.315 162 F C 0.855 176.590 175.800 -0.109 0.000 1.145 162 F CA -2.116 55.733 58.000 -0.252 0.000 1.095 162 F CB 0.498 39.250 39.000 -0.413 0.000 1.286 162 F HN 0.087 nan 8.300 nan 0.000 0.530 163 L N 1.948 123.267 121.223 0.159 0.000 2.490 163 L HA 0.263 4.603 4.340 -0.000 0.000 0.274 163 L C -0.344 176.596 176.870 0.116 0.000 1.201 163 L CA 0.184 55.080 54.840 0.094 0.000 0.869 163 L CB 0.216 42.342 42.059 0.112 0.000 1.123 163 L HN 0.698 nan 8.230 nan 0.000 0.484 164 R N 3.787 124.306 120.500 0.032 0.000 2.502 164 R HA 0.414 4.754 4.340 -0.000 0.000 0.300 164 R C -1.455 174.881 176.300 0.060 0.000 0.984 164 R CA -0.772 55.353 56.100 0.041 0.000 0.882 164 R CB 1.696 31.961 30.300 -0.058 0.000 1.180 164 R HN 0.737 nan 8.270 nan 0.000 0.444 165 D N 0.305 120.766 120.400 0.101 0.000 3.076 165 D HA -0.027 4.613 4.640 -0.000 0.000 0.301 165 D C 0.577 176.917 176.300 0.067 0.000 1.260 165 D CA -0.659 53.397 54.000 0.094 0.000 1.027 165 D CB 0.062 40.950 40.800 0.147 0.000 1.370 165 D HN 0.377 nan 8.370 nan 0.000 0.602 166 E N -0.629 119.576 120.200 0.008 0.000 2.516 166 E HA -0.124 4.226 4.350 -0.000 0.000 0.199 166 E C 0.369 176.830 176.600 -0.232 0.000 1.069 166 E CA 0.762 57.076 56.400 -0.143 0.000 0.876 166 E CB -0.403 29.144 29.700 -0.256 0.000 0.843 166 E HN 0.535 nan 8.360 nan 0.000 0.530 167 Y N 1.116 121.439 120.300 0.039 0.000 2.467 167 Y HA 0.215 4.765 4.550 -0.000 0.000 0.250 167 Y C 0.635 176.569 175.900 0.056 0.000 1.155 167 Y CA -0.013 58.112 58.100 0.042 0.000 1.249 167 Y CB 0.917 39.402 38.460 0.041 0.000 1.146 167 Y HN -0.145 nan 8.280 nan 0.000 0.524 168 T N -0.144 114.523 114.554 0.188 0.000 2.875 168 T HA 0.316 4.666 4.350 -0.000 0.000 0.284 168 T C 1.047 175.822 174.700 0.125 0.000 0.995 168 T CA 0.201 62.406 62.100 0.176 0.000 1.060 168 T CB 1.488 70.479 68.868 0.205 0.000 0.967 168 T HN 0.349 nan 8.240 nan 0.000 0.476 169 T N -0.517 114.114 114.554 0.129 0.000 3.029 169 T HA 0.197 4.547 4.350 -0.000 0.000 0.256 169 T C 0.372 175.137 174.700 0.108 0.000 0.914 169 T CA -0.452 61.702 62.100 0.090 0.000 0.880 169 T CB -0.220 68.681 68.868 0.055 0.000 1.246 169 T HN 0.313 nan 8.240 nan 0.000 0.523 170 L N 2.831 124.146 121.223 0.153 0.000 2.499 170 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 170 L C 0.103 177.145 176.870 0.286 0.000 1.195 170 L CA 0.180 55.128 54.840 0.180 0.000 0.882 170 L CB 0.308 42.452 42.059 0.143 0.000 1.133 170 L HN 0.096 nan 8.230 nan 0.000 0.483 171 K N 3.836 124.372 120.400 0.226 0.000 2.144 171 K HA 0.256 4.576 4.320 -0.000 0.000 0.270 171 K C -0.252 176.542 176.600 0.323 0.000 1.005 171 K CA -0.508 55.918 56.287 0.233 0.000 0.932 171 K CB 0.702 33.305 32.500 0.172 0.000 1.021 171 K HN 0.652 nan 8.250 nan 0.000 0.462 172 E N 0.586 120.956 120.200 0.284 0.000 2.392 172 E HA 0.059 4.408 4.350 -0.000 0.000 0.259 172 E C -0.280 176.483 176.600 0.271 0.000 1.108 172 E CA 0.145 56.690 56.400 0.241 0.000 0.916 172 E CB 1.280 31.009 29.700 0.049 0.000 0.989 172 E HN 0.389 nan 8.360 nan 0.000 0.432 173 T N 0.322 114.928 114.554 0.087 0.000 2.923 173 T HA 0.240 4.590 4.350 -0.000 0.000 0.311 173 T C -0.890 173.891 174.700 0.136 0.000 1.183 173 T CA -0.669 61.608 62.100 0.296 0.000 1.020 173 T CB 0.652 69.698 68.868 0.297 0.000 1.165 173 T HN 0.600 nan 8.240 nan 0.000 0.482 174 W N 1.742 123.166 121.300 0.207 0.000 3.127 174 W HA 0.292 4.952 4.660 -0.000 0.000 0.344 174 W C 0.040 176.658 176.519 0.164 0.000 1.151 174 W CA -0.309 57.158 57.345 0.204 0.000 1.765 174 W CB 0.595 30.100 29.460 0.075 0.000 1.085 174 W HN 0.663 nan 8.180 nan 0.000 0.596 175 D N 0.583 121.177 120.400 0.323 0.000 2.861 175 D HA 0.278 4.918 4.640 -0.000 0.000 0.216 175 D C -0.594 175.818 176.300 0.186 0.000 1.323 175 D CA -0.151 53.977 54.000 0.213 0.000 0.917 175 D CB 1.131 42.045 40.800 0.190 0.000 1.582 175 D HN -0.006 nan 8.370 nan 0.000 0.576 176 R N 1.930 122.503 120.500 0.122 0.000 2.747 176 R HA 0.644 4.984 4.340 -0.000 0.000 0.272 176 R C -1.075 175.221 176.300 -0.006 0.000 1.032 176 R CA -0.966 55.194 56.100 0.100 0.000 0.896 176 R CB 0.593 30.979 30.300 0.144 0.000 1.253 176 R HN 0.220 nan 8.270 nan 0.000 0.461 177 I N 1.435 121.967 120.570 -0.065 0.000 2.365 177 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 177 I C -0.808 175.248 176.117 -0.101 0.000 1.004 177 I CA -0.925 60.266 61.300 -0.182 0.000 1.311 177 I CB 1.535 39.292 38.000 -0.404 0.000 1.401 177 I HN 0.380 nan 8.210 nan 0.000 0.491 178 L N 7.128 128.290 121.223 -0.101 0.000 2.316 178 L HA 0.501 4.841 4.340 -0.000 0.000 0.280 178 L C -0.431 176.477 176.870 0.063 0.000 1.006 178 L CA 0.242 55.067 54.840 -0.025 0.000 0.836 178 L CB 1.326 43.351 42.059 -0.057 0.000 1.221 178 L HN 0.545 nan 8.230 nan 0.000 0.418 179 S N 3.551 119.276 115.700 0.042 0.000 2.557 179 S HA 0.869 5.339 4.470 -0.000 0.000 0.291 179 S C -0.712 173.899 174.600 0.019 0.000 1.116 179 S CA -0.191 58.040 58.200 0.052 0.000 0.992 179 S CB 1.350 64.582 63.200 0.052 0.000 1.028 179 S HN 0.842 nan 8.310 nan 0.000 0.484 180 T N 2.449 116.987 114.554 -0.026 0.000 2.821 180 T HA 0.464 4.814 4.350 -0.000 0.000 0.306 180 T C -2.234 172.408 174.700 -0.095 0.000 1.313 180 T CA -0.618 61.446 62.100 -0.059 0.000 1.012 180 T CB 1.527 70.374 68.868 -0.034 0.000 1.298 180 T HN 0.601 nan 8.240 nan 0.000 0.502 181 D N 1.692 122.051 120.400 -0.067 0.000 2.168 181 D HA 0.520 5.160 4.640 -0.000 0.000 0.246 181 D C -0.448 175.829 176.300 -0.039 0.000 1.050 181 D CA -0.093 53.872 54.000 -0.058 0.000 0.857 181 D CB 1.940 42.716 40.800 -0.039 0.000 1.169 181 D HN 0.305 nan 8.370 nan 0.000 0.453 182 V N 2.656 122.550 119.914 -0.034 0.000 2.398 182 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 182 V C 0.029 176.140 176.094 0.029 0.000 1.026 182 V CA -0.549 61.763 62.300 0.021 0.000 0.868 182 V CB 1.772 33.614 31.823 0.030 0.000 0.982 182 V HN 0.418 nan 8.190 nan 0.000 0.443 183 D N 4.067 124.490 120.400 0.038 0.000 2.454 183 D HA 0.593 5.233 4.640 -0.000 0.000 0.247 183 D C -0.484 175.758 176.300 -0.097 0.000 1.129 183 D CA -0.032 53.959 54.000 -0.015 0.000 0.877 183 D CB 1.881 42.671 40.800 -0.016 0.000 1.082 183 D HN 0.678 nan 8.370 nan 0.000 0.537 184 A N 2.637 125.367 122.820 -0.150 0.000 2.303 184 A HA 0.658 4.978 4.320 -0.000 0.000 0.320 184 A C -0.190 177.300 177.584 -0.157 0.000 1.192 184 A CA -0.452 51.368 52.037 -0.361 0.000 0.821 184 A CB 1.370 20.122 19.000 -0.413 0.000 1.188 184 A HN 0.326 nan 8.150 nan 0.000 0.492 185 T N 2.856 117.300 114.554 -0.183 0.000 2.841 185 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 185 T C -1.088 173.600 174.700 -0.020 0.000 0.991 185 T CA -0.029 61.950 62.100 -0.202 0.000 0.966 185 T CB 0.446 69.204 68.868 -0.183 0.000 0.962 185 T HN 0.709 nan 8.240 nan 0.000 0.438 186 W N 2.971 124.181 121.300 -0.151 0.000 2.411 186 W HA 0.695 5.355 4.660 -0.000 0.000 0.317 186 W C -0.319 176.060 176.519 -0.233 0.000 1.030 186 W CA -1.229 55.979 57.345 -0.228 0.000 1.239 186 W CB 0.543 29.814 29.460 -0.315 0.000 1.304 186 W HN 0.508 nan 8.180 nan 0.000 0.437 187 Q N 3.494 123.260 119.800 -0.058 0.000 2.296 187 Q HA 0.315 4.655 4.340 -0.000 0.000 0.257 187 Q C -0.832 175.136 176.000 -0.054 0.000 0.942 187 Q CA -0.368 55.414 55.803 -0.035 0.000 0.939 187 Q CB 0.809 29.539 28.738 -0.013 0.000 1.198 187 Q HN 0.618 nan 8.270 nan 0.000 0.429 188 W N 3.372 124.714 121.300 0.071 0.000 2.161 188 W HA 0.216 4.876 4.660 -0.000 0.000 0.344 188 W C 0.496 176.904 176.519 -0.186 0.000 1.262 188 W CA -0.453 56.901 57.345 0.016 0.000 1.270 188 W CB 0.480 30.036 29.460 0.160 0.000 1.126 188 W HN 0.485 nan 8.180 nan 0.000 0.598 189 K N 3.019 123.388 120.400 -0.053 0.000 2.319 189 K HA -0.030 4.290 4.320 -0.000 0.000 0.265 189 K C 0.343 176.661 176.600 -0.470 0.000 1.000 189 K CA -0.533 55.633 56.287 -0.203 0.000 0.943 189 K CB 0.453 32.855 32.500 -0.163 0.000 0.950 189 K HN 0.559 nan 8.250 nan 0.000 0.485 190 N N 2.593 121.130 118.700 -0.272 0.000 2.412 190 N HA -0.050 4.690 4.740 -0.000 0.000 0.258 190 N C -1.281 174.053 175.510 -0.294 0.000 1.236 190 N CA 0.242 53.155 53.050 -0.227 0.000 0.882 190 N CB 0.043 38.489 38.487 -0.070 0.000 1.066 190 N HN 0.327 nan 8.380 nan 0.000 0.465 191 F N 0.994 120.996 119.950 0.087 0.000 2.422 191 F HA 0.182 4.709 4.527 -0.000 0.000 0.333 191 F C 1.965 177.804 175.800 0.065 0.000 1.095 191 F CA -0.721 57.333 58.000 0.090 0.000 1.038 191 F CB 1.405 40.464 39.000 0.098 0.000 1.156 191 F HN 0.550 nan 8.300 nan 0.000 0.483 192 S N 0.747 116.602 115.700 0.257 0.000 2.382 192 S HA 0.274 4.744 4.470 -0.000 0.000 0.228 192 S C 0.846 175.516 174.600 0.116 0.000 1.027 192 S CA 0.744 59.030 58.200 0.145 0.000 0.991 192 S CB -0.499 62.770 63.200 0.114 0.000 0.823 192 S HN 1.048 nan 8.310 nan 0.000 0.469 193 G N -0.684 108.194 108.800 0.129 0.000 2.349 193 G HA2 0.413 4.373 3.960 -0.000 0.000 0.294 193 G HA3 0.413 4.373 3.960 -0.000 0.000 0.294 193 G C -0.079 174.844 174.900 0.038 0.000 1.380 193 G CA -0.265 44.878 45.100 0.071 0.000 0.811 193 G HN 0.157 nan 8.290 nan 0.000 0.519 194 L N -0.314 120.909 121.223 0.001 0.000 2.021 194 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 194 L C 2.888 179.730 176.870 -0.046 0.000 1.074 194 L CA 2.959 57.778 54.840 -0.035 0.000 0.760 194 L CB -0.255 41.780 42.059 -0.041 0.000 0.889 194 L HN 0.742 nan 8.230 nan 0.000 0.433 195 Q N 0.343 120.124 119.800 -0.032 0.000 2.112 195 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 195 Q C 1.999 177.962 176.000 -0.063 0.000 0.987 195 Q CA 2.275 58.052 55.803 -0.043 0.000 0.858 195 Q CB -0.263 28.457 28.738 -0.030 0.000 0.905 195 Q HN 0.530 nan 8.270 nan 0.000 0.420 196 E N -1.186 118.994 120.200 -0.033 0.000 2.031 196 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 196 E C 1.885 178.405 176.600 -0.133 0.000 0.994 196 E CA 1.531 57.907 56.400 -0.039 0.000 0.800 196 E CB 0.044 29.823 29.700 0.132 0.000 0.752 196 E HN 0.262 nan 8.360 nan 0.000 0.447 197 V N 1.242 121.042 119.914 -0.190 0.000 2.324 197 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 197 V C 2.429 178.446 176.094 -0.129 0.000 1.060 197 V CA 2.036 64.153 62.300 -0.305 0.000 1.042 197 V CB -0.590 31.066 31.823 -0.279 0.000 0.650 197 V HN 0.267 nan 8.190 nan 0.000 0.450 198 R N 0.615 121.051 120.500 -0.107 0.000 2.091 198 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 198 R C 2.600 178.832 176.300 -0.113 0.000 1.136 198 R CA 1.834 57.886 56.100 -0.079 0.000 0.959 198 R CB -0.521 29.736 30.300 -0.071 0.000 0.856 198 R HN 0.724 nan 8.270 nan 0.000 0.437 199 S N -0.821 114.768 115.700 -0.184 0.000 2.453 199 S HA -0.116 4.353 4.470 -0.000 0.000 0.231 199 S C 1.287 175.695 174.600 -0.320 0.000 1.005 199 S CA 0.927 58.974 58.200 -0.255 0.000 0.949 199 S CB -0.207 62.803 63.200 -0.316 0.000 0.774 199 S HN 0.482 nan 8.310 nan 0.000 0.510 200 H N -0.133 118.791 119.070 -0.244 0.000 2.551 200 H HA 0.380 4.936 4.556 -0.000 0.000 0.271 200 H C 1.722 176.700 175.328 -0.583 0.000 0.984 200 H CA 0.221 56.027 56.048 -0.402 0.000 1.164 200 H CB 0.246 29.674 29.762 -0.557 0.000 1.437 200 H HN 0.167 nan 8.280 nan 0.000 0.550 201 V N 1.892 121.679 119.914 -0.212 0.000 2.252 201 V HA -0.295 3.825 4.120 -0.000 0.000 0.255 201 V C -0.465 175.562 176.094 -0.112 0.000 1.071 201 V CA 2.339 64.596 62.300 -0.071 0.000 1.050 201 V CB -1.072 30.770 31.823 0.031 0.000 0.654 201 V HN 0.458 nan 8.190 nan 0.000 0.448 202 P HA -0.164 nan 4.420 nan 0.000 0.218 202 P C 1.431 178.709 177.300 -0.036 0.000 1.146 202 P CA 1.431 64.511 63.100 -0.034 0.000 0.813 202 P CB -0.103 31.582 31.700 -0.024 0.000 0.778 203 K N -2.034 118.263 120.400 -0.172 0.000 2.288 203 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 203 K C 1.659 178.295 176.600 0.060 0.000 1.048 203 K CA 0.798 57.033 56.287 -0.088 0.000 0.956 203 K CB -0.384 32.033 32.500 -0.138 0.000 0.746 203 K HN 0.096 nan 8.250 nan 0.000 0.461 204 F N 1.822 121.851 119.950 0.132 0.000 2.060 204 F HA -0.157 4.370 4.527 -0.000 0.000 0.295 204 F C 1.937 177.938 175.800 0.335 0.000 1.120 204 F CA 1.190 59.318 58.000 0.213 0.000 1.205 204 F CB -0.697 38.311 39.000 0.013 0.000 0.986 204 F HN -0.016 nan 8.300 nan 0.000 0.470 205 D N 0.002 120.644 120.400 0.403 0.000 2.144 205 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 205 D C 2.311 178.855 176.300 0.407 0.000 0.978 205 D CA 1.308 55.526 54.000 0.365 0.000 0.833 205 D CB -0.605 40.331 40.800 0.227 0.000 0.961 205 D HN 0.196 nan 8.370 nan 0.000 0.470 206 A N 0.282 123.276 122.820 0.290 0.000 1.858 206 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 206 A C 2.359 180.051 177.584 0.181 0.000 1.190 206 A CA 2.175 54.335 52.037 0.205 0.000 0.617 206 A CB -0.992 18.090 19.000 0.136 0.000 0.827 206 A HN 0.218 nan 8.150 nan 0.000 0.443 207 T N -1.520 113.178 114.554 0.240 0.000 2.746 207 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 207 T C 1.476 176.136 174.700 -0.068 0.000 1.039 207 T CA 1.541 63.681 62.100 0.067 0.000 1.142 207 T CB -0.384 68.595 68.868 0.184 0.000 0.866 207 T HN 0.750 nan 8.240 nan 0.000 0.444 208 W N 2.269 123.645 121.300 0.127 0.000 2.335 208 W HA -0.117 4.543 4.660 -0.000 0.000 0.311 208 W C 2.538 179.065 176.519 0.014 0.000 1.213 208 W CA 1.290 58.745 57.345 0.183 0.000 1.274 208 W CB -0.647 29.058 29.460 0.409 0.000 1.148 208 W HN 0.226 nan 8.180 nan 0.000 0.498 209 A N -0.105 122.705 122.820 -0.017 0.000 1.940 209 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 209 A C 1.912 179.290 177.584 -0.344 0.000 1.176 209 A CA 2.525 54.372 52.037 -0.317 0.000 0.631 209 A CB -1.387 17.645 19.000 0.052 0.000 0.814 209 A HN 0.365 nan 8.150 nan 0.000 0.446 210 T N 0.131 114.535 114.554 -0.250 0.000 2.737 210 T HA 0.017 4.367 4.350 -0.000 0.000 0.265 210 T C 2.271 176.758 174.700 -0.354 0.000 1.038 210 T CA 1.558 63.505 62.100 -0.254 0.000 1.144 210 T CB -0.477 68.263 68.868 -0.213 0.000 0.866 210 T HN 0.604 nan 8.240 nan 0.000 0.434 211 A N 1.612 124.105 122.820 -0.545 0.000 1.908 211 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 211 A C 2.289 179.643 177.584 -0.384 0.000 1.181 211 A CA 1.891 53.574 52.037 -0.591 0.000 0.627 211 A CB -0.573 17.708 19.000 -1.199 0.000 0.818 211 A HN 0.424 nan 8.150 nan 0.000 0.445 212 R N -0.445 119.757 120.500 -0.496 0.000 2.090 212 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 212 R C 2.228 178.371 176.300 -0.261 0.000 1.110 212 R CA 1.521 57.377 56.100 -0.407 0.000 0.973 212 R CB -0.250 29.627 30.300 -0.706 0.000 0.869 212 R HN 0.727 nan 8.270 nan 0.000 0.440 213 E N -0.029 120.015 120.200 -0.261 0.000 2.047 213 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 213 E C 1.869 178.404 176.600 -0.109 0.000 0.987 213 E CA 1.379 57.684 56.400 -0.158 0.000 0.799 213 E CB 0.108 29.724 29.700 -0.141 0.000 0.752 213 E HN 0.194 nan 8.360 nan 0.000 0.449 214 V N 1.104 120.944 119.914 -0.122 0.000 2.332 214 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 214 V C 2.419 178.488 176.094 -0.042 0.000 1.055 214 V CA 2.232 64.482 62.300 -0.082 0.000 1.038 214 V CB -0.746 31.018 31.823 -0.099 0.000 0.651 214 V HN 0.397 nan 8.190 nan 0.000 0.450 215 T N 0.109 114.646 114.554 -0.029 0.000 2.746 215 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 215 T C 1.833 176.548 174.700 0.024 0.000 1.039 215 T CA 1.354 63.471 62.100 0.028 0.000 1.142 215 T CB -0.270 68.640 68.868 0.069 0.000 0.866 215 T HN 0.146 nan 8.240 nan 0.000 0.444 216 L N 1.009 122.225 121.223 -0.011 0.000 2.044 216 L HA 0.116 4.456 4.340 -0.000 0.000 0.205 216 L C 2.402 179.315 176.870 0.071 0.000 1.075 216 L CA 1.633 56.483 54.840 0.016 0.000 0.747 216 L CB -0.789 41.256 42.059 -0.023 0.000 0.903 216 L HN 0.150 nan 8.230 nan 0.000 0.435 217 K N -1.270 119.145 120.400 0.025 0.000 2.057 217 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 217 K C 1.938 178.554 176.600 0.027 0.000 1.049 217 K CA 1.754 58.053 56.287 0.020 0.000 0.931 217 K CB 0.021 32.516 32.500 -0.009 0.000 0.714 217 K HN 0.269 nan 8.250 nan 0.000 0.440 218 T N 0.772 115.340 114.554 0.023 0.000 2.708 218 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 218 T C 1.397 176.114 174.700 0.028 0.000 1.037 218 T CA 1.473 63.577 62.100 0.006 0.000 1.146 218 T CB -0.376 68.480 68.868 -0.020 0.000 0.865 218 T HN 0.325 nan 8.240 nan 0.000 0.435 219 F N 2.047 121.956 119.950 -0.068 0.000 2.126 219 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 219 F C 2.340 178.110 175.800 -0.050 0.000 1.096 219 F CA 1.199 59.160 58.000 -0.064 0.000 1.255 219 F CB -0.379 38.585 39.000 -0.059 0.000 0.997 219 F HN 0.136 nan 8.300 nan 0.000 0.479 220 A N -0.403 122.468 122.820 0.084 0.000 1.970 220 A HA -0.070 4.249 4.320 -0.000 0.000 0.216 220 A C 2.061 179.590 177.584 -0.092 0.000 1.170 220 A CA 1.540 53.567 52.037 -0.016 0.000 0.645 220 A CB -0.570 18.488 19.000 0.096 0.000 0.816 220 A HN 0.552 nan 8.150 nan 0.000 0.447 221 E N -0.527 119.635 120.200 -0.063 0.000 2.364 221 E HA -0.004 4.345 4.350 -0.000 0.000 0.196 221 E C -0.352 176.203 176.600 -0.075 0.000 0.990 221 E CA -0.170 56.196 56.400 -0.057 0.000 0.886 221 E CB 0.169 29.852 29.700 -0.029 0.000 0.866 221 E HN 0.459 nan 8.360 nan 0.000 0.493 222 D N 1.035 121.373 120.400 -0.102 0.000 2.351 222 D HA 0.004 4.644 4.640 -0.000 0.000 0.251 222 D C -0.569 175.663 176.300 -0.115 0.000 1.137 222 D CA 0.091 54.034 54.000 -0.096 0.000 0.879 222 D CB 0.513 41.257 40.800 -0.094 0.000 1.181 222 D HN -0.133 nan 8.370 nan 0.000 0.448 223 N N 2.565 121.227 118.700 -0.064 0.000 2.816 223 N HA 0.168 4.908 4.740 -0.000 0.000 0.236 223 N C -1.658 173.838 175.510 -0.023 0.000 1.076 223 N CA -0.272 52.752 53.050 -0.043 0.000 0.902 223 N CB 0.441 38.926 38.487 -0.002 0.000 1.149 223 N HN 0.159 nan 8.380 nan 0.000 0.506 224 S N 1.085 116.755 115.700 -0.051 0.000 2.536 224 S HA 0.724 5.193 4.470 -0.000 0.000 0.298 224 S C 0.365 174.933 174.600 -0.052 0.000 1.083 224 S CA -0.530 57.642 58.200 -0.048 0.000 0.995 224 S CB 1.279 64.440 63.200 -0.066 0.000 1.058 224 S HN 0.482 nan 8.310 nan 0.000 0.488 225 A N 2.285 125.049 122.820 -0.093 0.000 2.370 225 A HA 0.544 4.864 4.320 -0.000 0.000 0.238 225 A C 0.474 177.999 177.584 -0.097 0.000 1.289 225 A CA -0.095 51.844 52.037 -0.162 0.000 0.885 225 A CB -0.209 18.474 19.000 -0.528 0.000 0.961 225 A HN 0.526 nan 8.150 nan 0.000 0.499 226 S N -1.632 114.018 115.700 -0.083 0.000 2.575 226 S HA 0.430 4.900 4.470 -0.000 0.000 0.278 226 S C 0.478 175.031 174.600 -0.078 0.000 1.139 226 S CA -0.393 57.766 58.200 -0.068 0.000 0.954 226 S CB 1.821 64.974 63.200 -0.079 0.000 1.054 226 S HN 0.050 nan 8.310 nan 0.000 0.483 227 V N 4.486 124.345 119.914 -0.091 0.000 2.685 227 V HA -0.004 4.116 4.120 -0.000 0.000 0.244 227 V C 1.995 178.054 176.094 -0.059 0.000 1.054 227 V CA 1.347 63.599 62.300 -0.081 0.000 1.076 227 V CB -0.218 31.546 31.823 -0.099 0.000 0.725 227 V HN 0.814 nan 8.190 nan 0.000 0.467 228 Q N 0.221 119.990 119.800 -0.051 0.000 2.226 228 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 228 Q C 2.142 178.138 176.000 -0.008 0.000 0.975 228 Q CA 1.786 57.575 55.803 -0.025 0.000 0.866 228 Q CB -0.345 28.377 28.738 -0.027 0.000 0.915 228 Q HN 0.664 nan 8.270 nan 0.000 0.440 229 A N -0.736 122.067 122.820 -0.029 0.000 2.030 229 A HA -0.023 4.296 4.320 -0.000 0.000 0.215 229 A C 2.046 179.637 177.584 0.012 0.000 1.164 229 A CA 1.128 53.158 52.037 -0.012 0.000 0.697 229 A CB -0.269 18.701 19.000 -0.050 0.000 0.827 229 A HN 0.284 nan 8.150 nan 0.000 0.457 230 T N 1.254 115.788 114.554 -0.034 0.000 2.812 230 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 230 T C 2.043 176.678 174.700 -0.108 0.000 1.042 230 T CA 1.797 63.862 62.100 -0.058 0.000 1.140 230 T CB -0.405 68.422 68.868 -0.068 0.000 0.870 230 T HN 0.677 nan 8.240 nan 0.000 0.445 231 M N -0.231 119.279 119.600 -0.149 0.000 2.254 231 M HA 0.045 4.525 4.480 -0.000 0.000 0.265 231 M C 2.246 178.395 176.300 -0.251 0.000 1.066 231 M CA 1.568 56.650 55.300 -0.362 0.000 1.123 231 M CB -0.984 31.403 32.600 -0.355 0.000 1.388 231 M HN 0.146 nan 8.290 nan 0.000 0.425 232 Y N 2.266 122.471 120.300 -0.158 0.000 2.224 232 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 232 Y C 2.128 177.979 175.900 -0.083 0.000 1.146 232 Y CA 1.865 59.913 58.100 -0.087 0.000 1.182 232 Y CB -0.145 38.282 38.460 -0.056 0.000 0.983 232 Y HN 0.202 nan 8.280 nan 0.000 0.524 233 K N -0.598 119.799 120.400 -0.005 0.000 2.097 233 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 233 K C 2.106 178.625 176.600 -0.136 0.000 1.050 233 K CA 1.720 57.974 56.287 -0.055 0.000 0.938 233 K CB -0.225 32.270 32.500 -0.010 0.000 0.718 233 K HN 0.379 nan 8.250 nan 0.000 0.442 234 M N 0.631 120.121 119.600 -0.183 0.000 2.086 234 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 234 M C 2.407 178.654 176.300 -0.088 0.000 1.067 234 M CA 1.748 56.947 55.300 -0.169 0.000 1.116 234 M CB -0.291 32.084 32.600 -0.374 0.000 1.348 234 M HN 0.239 nan 8.290 nan 0.000 0.407 235 A N -0.042 122.717 122.820 -0.103 0.000 1.883 235 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 235 A C 1.945 179.427 177.584 -0.170 0.000 1.186 235 A CA 1.971 53.981 52.037 -0.045 0.000 0.624 235 A CB -0.892 18.057 19.000 -0.085 0.000 0.822 235 A HN 0.541 nan 8.150 nan 0.000 0.444 236 E N -0.536 119.485 120.200 -0.298 0.000 2.070 236 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 236 E C 2.340 178.850 176.600 -0.149 0.000 1.004 236 E CA 1.785 58.034 56.400 -0.253 0.000 0.805 236 E CB -0.237 29.306 29.700 -0.262 0.000 0.744 236 E HN 0.768 nan 8.360 nan 0.000 0.451 237 Q N 0.140 119.865 119.800 -0.126 0.000 2.084 237 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 237 Q C 2.279 178.209 176.000 -0.117 0.000 0.978 237 Q CA 1.085 56.827 55.803 -0.101 0.000 0.844 237 Q CB -0.125 28.561 28.738 -0.088 0.000 0.898 237 Q HN 0.283 nan 8.270 nan 0.000 0.426 238 I N 0.543 121.034 120.570 -0.131 0.000 2.142 238 I HA -0.318 3.851 4.170 -0.000 0.000 0.240 238 I C 2.152 178.164 176.117 -0.174 0.000 1.078 238 I CA 1.230 62.422 61.300 -0.180 0.000 1.343 238 I CB -0.202 37.680 38.000 -0.197 0.000 1.046 238 I HN 0.189 nan 8.210 nan 0.000 0.405 239 L N 0.060 121.195 121.223 -0.146 0.000 2.043 239 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 239 L C 2.690 179.497 176.870 -0.106 0.000 1.075 239 L CA 1.505 56.268 54.840 -0.129 0.000 0.752 239 L CB -0.760 41.231 42.059 -0.112 0.000 0.891 239 L HN 0.316 nan 8.230 nan 0.000 0.432 240 A N -0.287 122.475 122.820 -0.097 0.000 1.930 240 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 240 A C 2.328 179.871 177.584 -0.069 0.000 1.175 240 A CA 1.193 53.186 52.037 -0.073 0.000 0.627 240 A CB -0.350 18.611 19.000 -0.065 0.000 0.815 240 A HN 0.334 nan 8.150 nan 0.000 0.443 241 R N -1.594 118.853 120.500 -0.089 0.000 2.240 241 R HA 0.033 4.373 4.340 -0.000 0.000 0.203 241 R C 0.227 176.481 176.300 -0.077 0.000 1.011 241 R CA 0.685 56.737 56.100 -0.081 0.000 1.007 241 R CB 0.117 30.358 30.300 -0.097 0.000 0.911 241 R HN 0.461 nan 8.270 nan 0.000 0.468 242 Q N 0.294 120.032 119.800 -0.102 0.000 2.337 242 Q HA 0.079 4.419 4.340 -0.000 0.000 0.260 242 Q C -0.063 175.889 176.000 -0.081 0.000 0.982 242 Q CA -0.190 55.558 55.803 -0.091 0.000 0.734 242 Q CB 1.877 30.512 28.738 -0.171 0.000 1.272 242 Q HN -0.145 nan 8.270 nan 0.000 0.461 243 Q N 3.462 123.246 119.800 -0.025 0.000 2.224 243 Q HA 0.013 4.353 4.340 -0.000 0.000 0.203 243 Q C 0.742 176.741 176.000 -0.002 0.000 0.970 243 Q CA 1.208 57.003 55.803 -0.013 0.000 0.865 243 Q CB 0.207 28.952 28.738 0.011 0.000 0.922 243 Q HN 0.727 nan 8.270 nan 0.000 0.445 244 L N 0.331 121.580 121.223 0.043 0.000 2.465 244 L HA 0.029 4.369 4.340 -0.000 0.000 0.224 244 L C 0.207 177.092 176.870 0.026 0.000 1.145 244 L CA 0.568 55.480 54.840 0.120 0.000 0.834 244 L CB -0.581 41.702 42.059 0.373 0.000 0.944 244 L HN 0.238 nan 8.230 nan 0.000 0.451 245 I N 0.013 120.483 120.570 -0.167 0.000 2.441 245 I HA 0.036 4.206 4.170 -0.000 0.000 0.287 245 I C 1.587 177.626 176.117 -0.131 0.000 1.049 245 I CA 0.206 61.346 61.300 -0.267 0.000 1.381 245 I CB 1.067 38.854 38.000 -0.355 0.000 1.409 245 I HN 0.182 nan 8.210 nan 0.000 0.523 246 E N 2.973 123.114 120.200 -0.098 0.000 2.127 246 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 246 E C 0.239 176.807 176.600 -0.053 0.000 0.964 246 E CA 0.785 57.149 56.400 -0.059 0.000 0.832 246 E CB 0.499 30.175 29.700 -0.041 0.000 0.790 246 E HN 0.790 nan 8.360 nan 0.000 0.465 247 T N -2.015 112.507 114.554 -0.053 0.000 2.883 247 T HA 0.564 4.914 4.350 -0.000 0.000 0.301 247 T C -0.719 173.968 174.700 -0.023 0.000 1.158 247 T CA -0.915 61.165 62.100 -0.034 0.000 1.007 247 T CB 2.127 70.985 68.868 -0.017 0.000 1.186 247 T HN -0.167 nan 8.240 nan 0.000 0.499 248 V N 1.147 121.057 119.914 -0.006 0.000 2.735 248 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 248 V C -0.501 175.610 176.094 0.027 0.000 1.061 248 V CA -0.767 61.544 62.300 0.018 0.000 0.913 248 V CB 1.698 33.541 31.823 0.033 0.000 1.005 248 V HN 1.093 nan 8.190 nan 0.000 0.428 249 E N 2.258 122.441 120.200 -0.029 0.000 2.241 249 E HA 0.536 4.886 4.350 -0.000 0.000 0.263 249 E C -2.134 174.402 176.600 -0.108 0.000 0.882 249 E CA -0.522 55.870 56.400 -0.014 0.000 0.769 249 E CB 1.731 31.413 29.700 -0.030 0.000 1.185 249 E HN 0.636 nan 8.360 nan 0.000 0.415 250 Y N 1.537 121.852 120.300 0.024 0.000 2.409 250 Y HA 0.431 4.981 4.550 -0.000 0.000 0.339 250 Y C -0.061 175.845 175.900 0.010 0.000 1.033 250 Y CA -0.519 57.595 58.100 0.022 0.000 1.094 250 Y CB 2.501 40.973 38.460 0.020 0.000 1.210 250 Y HN 0.346 nan 8.280 nan 0.000 0.456 251 S N 4.432 120.226 115.700 0.156 0.000 2.746 251 S HA 0.552 5.022 4.470 -0.000 0.000 0.273 251 S C -1.529 173.117 174.600 0.076 0.000 1.172 251 S CA -0.583 57.666 58.200 0.083 0.000 1.116 251 S CB -0.123 63.094 63.200 0.028 0.000 1.057 251 S HN 0.534 nan 8.310 nan 0.000 0.483 252 L N 6.325 127.586 121.223 0.064 0.000 2.305 252 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 252 L C -2.394 174.469 176.870 -0.012 0.000 1.013 252 L CA -2.019 52.838 54.840 0.029 0.000 0.819 252 L CB 1.917 43.993 42.059 0.029 0.000 1.227 252 L HN 0.388 nan 8.230 nan 0.000 0.417 253 P HA 0.149 nan 4.420 nan 0.000 0.284 253 P C -0.725 176.514 177.300 -0.102 0.000 1.459 253 P CA -0.595 62.471 63.100 -0.056 0.000 0.982 253 P CB 0.870 32.542 31.700 -0.046 0.000 1.184 254 N N 3.647 122.258 118.700 -0.148 0.000 2.357 254 N HA -0.027 4.713 4.740 -0.000 0.000 0.257 254 N C -0.169 175.097 175.510 -0.407 0.000 1.250 254 N CA 0.729 53.618 53.050 -0.268 0.000 0.862 254 N CB 0.587 38.870 38.487 -0.340 0.000 1.066 254 N HN 0.277 nan 8.380 nan 0.000 0.468 255 K N 3.521 123.736 120.400 -0.308 0.000 2.404 255 K HA 0.213 4.533 4.320 -0.000 0.000 0.257 255 K C -0.626 175.870 176.600 -0.173 0.000 1.026 255 K CA -0.679 55.466 56.287 -0.237 0.000 0.951 255 K CB 0.954 33.423 32.500 -0.051 0.000 1.203 255 K HN 0.477 nan 8.250 nan 0.000 0.446 256 H N 2.120 121.152 119.070 -0.062 0.000 2.764 256 H HA 0.029 4.585 4.556 -0.000 0.000 0.341 256 H C -0.625 174.591 175.328 -0.186 0.000 1.072 256 H CA 0.383 56.382 56.048 -0.081 0.000 1.444 256 H CB 0.370 30.002 29.762 -0.218 0.000 1.458 256 H HN 0.416 nan 8.280 nan 0.000 0.572 257 Y N 2.860 123.197 120.300 0.061 0.000 2.555 257 Y HA 0.138 4.688 4.550 -0.000 0.000 0.326 257 Y C -0.300 175.842 175.900 0.402 0.000 0.984 257 Y CA -0.690 57.472 58.100 0.103 0.000 1.298 257 Y CB 0.248 38.708 38.460 -0.000 0.000 1.094 257 Y HN 0.403 nan 8.280 nan 0.000 0.500 258 F N 1.703 121.843 119.950 0.318 0.000 2.418 258 F HA 0.200 4.727 4.527 -0.000 0.000 0.341 258 F C 0.957 176.949 175.800 0.320 0.000 1.120 258 F CA -1.207 56.959 58.000 0.277 0.000 1.232 258 F CB 0.619 39.706 39.000 0.146 0.000 1.175 258 F HN 0.389 nan 8.300 nan 0.000 0.569 259 E N 2.532 122.959 120.200 0.378 0.000 2.331 259 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 259 E C -0.660 175.960 176.600 0.033 0.000 1.036 259 E CA -0.294 56.142 56.400 0.060 0.000 0.864 259 E CB 1.280 31.003 29.700 0.038 0.000 1.035 259 E HN 0.354 nan 8.360 nan 0.000 0.408 260 I N 2.553 123.085 120.570 -0.064 0.000 2.354 260 I HA 0.097 4.267 4.170 -0.000 0.000 0.286 260 I C -0.200 175.919 176.117 0.004 0.000 1.007 260 I CA -0.751 60.559 61.300 0.017 0.000 1.167 260 I CB 1.135 39.156 38.000 0.034 0.000 1.320 260 I HN 0.328 nan 8.210 nan 0.000 0.458 261 D N 7.435 127.876 120.400 0.069 0.000 2.344 261 D HA 0.181 4.821 4.640 -0.000 0.000 0.253 261 D C 0.375 176.736 176.300 0.102 0.000 1.255 261 D CA 0.139 54.184 54.000 0.075 0.000 0.894 261 D CB 0.993 41.861 40.800 0.114 0.000 1.067 261 D HN 0.467 nan 8.370 nan 0.000 0.492 262 L N 2.969 124.141 121.223 -0.085 0.000 2.741 262 L HA 0.036 4.375 4.340 -0.000 0.000 0.237 262 L C 2.204 178.783 176.870 -0.484 0.000 1.178 262 L CA -0.128 54.486 54.840 -0.376 0.000 0.973 262 L CB -0.055 41.823 42.059 -0.302 0.000 1.255 262 L HN 0.336 nan 8.230 nan 0.000 0.498 263 S N 0.663 116.236 115.700 -0.211 0.000 2.383 263 S HA -0.217 4.252 4.470 -0.000 0.000 0.229 263 S C 1.787 176.322 174.600 -0.109 0.000 1.030 263 S CA 0.962 59.092 58.200 -0.116 0.000 1.002 263 S CB -0.619 62.582 63.200 0.001 0.000 0.829 263 S HN 0.714 nan 8.310 nan 0.000 0.467 264 W N 1.720 123.048 121.300 0.047 0.000 2.480 264 W HA 0.066 4.726 4.660 -0.000 0.000 0.257 264 W C 0.701 177.267 176.519 0.077 0.000 1.235 264 W CA 0.563 57.937 57.345 0.048 0.000 1.218 264 W CB -1.151 28.336 29.460 0.046 0.000 1.131 264 W HN 0.517 nan 8.180 nan 0.000 0.606 265 H N 1.658 120.321 119.070 -0.678 0.000 2.691 265 H HA 0.256 4.812 4.556 -0.000 0.000 0.281 265 H C 0.511 175.660 175.328 -0.299 0.000 1.121 265 H CA -0.645 55.065 56.048 -0.563 0.000 1.254 265 H CB 0.031 29.150 29.762 -1.071 0.000 1.390 265 H HN -0.020 nan 8.280 nan 0.000 0.491 266 K N 3.676 123.832 120.400 -0.407 0.000 3.035 266 K HA -0.210 4.110 4.320 -0.000 0.000 0.262 266 K C 0.783 177.290 176.600 -0.156 0.000 1.024 266 K CA 0.698 56.814 56.287 -0.284 0.000 0.748 266 K CB -1.560 30.728 32.500 -0.355 0.000 1.247 266 K HN 1.106 nan 8.250 nan 0.000 0.482 267 G N 0.275 109.001 108.800 -0.123 0.000 2.356 267 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.296 267 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.296 267 G C -0.033 174.815 174.900 -0.087 0.000 1.022 267 G CA 0.112 45.162 45.100 -0.082 0.000 0.961 267 G HN 0.213 nan 8.290 nan 0.000 0.510 268 L N 0.394 121.543 121.223 -0.122 0.000 2.462 268 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 268 L C 0.586 177.399 176.870 -0.095 0.000 1.166 268 L CA 0.054 54.831 54.840 -0.105 0.000 0.880 268 L CB 0.896 42.875 42.059 -0.133 0.000 1.142 268 L HN 0.310 nan 8.230 nan 0.000 0.473 269 Q N 3.933 123.695 119.800 -0.065 0.000 2.322 269 Q HA 0.204 4.544 4.340 -0.000 0.000 0.256 269 Q C -0.017 175.949 176.000 -0.056 0.000 0.960 269 Q CA 0.138 55.911 55.803 -0.050 0.000 0.934 269 Q CB 0.784 29.503 28.738 -0.031 0.000 1.200 269 Q HN 0.555 nan 8.270 nan 0.000 0.435 270 N N 0.850 119.510 118.700 -0.066 0.000 2.301 270 N HA 0.010 4.750 4.740 -0.000 0.000 0.247 270 N C -1.191 174.254 175.510 -0.108 0.000 1.347 270 N CA 0.068 53.063 53.050 -0.092 0.000 0.844 270 N CB 0.838 39.257 38.487 -0.115 0.000 1.332 270 N HN 0.494 nan 8.380 nan 0.000 0.494 271 T N -3.948 110.573 114.554 -0.056 0.000 2.930 271 T HA 0.778 5.127 4.350 -0.000 0.000 0.290 271 T C 1.055 175.763 174.700 0.013 0.000 1.052 271 T CA -0.093 61.988 62.100 -0.031 0.000 1.017 271 T CB 1.562 70.428 68.868 -0.004 0.000 1.137 271 T HN 0.226 nan 8.240 nan 0.000 0.511 272 G N 1.743 110.576 108.800 0.055 0.000 2.651 272 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.315 272 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.315 272 G C 0.764 175.719 174.900 0.092 0.000 1.258 272 G CA 0.839 45.992 45.100 0.088 0.000 1.002 272 G HN 0.986 nan 8.290 nan 0.000 0.551 273 K N 0.896 121.338 120.400 0.069 0.000 2.442 273 K HA 0.045 4.365 4.320 -0.000 0.000 0.198 273 K C 2.096 178.729 176.600 0.055 0.000 1.044 273 K CA 1.491 57.818 56.287 0.066 0.000 0.948 273 K CB -0.225 32.300 32.500 0.042 0.000 0.762 273 K HN 0.468 nan 8.250 nan 0.000 0.472 274 N N -0.376 118.345 118.700 0.036 0.000 2.299 274 N HA 0.112 4.852 4.740 -0.000 0.000 0.187 274 N C -0.568 174.944 175.510 0.005 0.000 1.099 274 N CA -0.056 53.004 53.050 0.017 0.000 0.867 274 N CB 0.607 39.091 38.487 -0.004 0.000 0.974 274 N HN 0.060 nan 8.380 nan 0.000 0.477 275 A N 0.902 123.724 122.820 0.003 0.000 2.566 275 A HA 0.005 4.325 4.320 -0.000 0.000 0.245 275 A C 0.694 178.304 177.584 0.044 0.000 1.056 275 A CA 0.613 52.590 52.037 -0.101 0.000 0.757 275 A CB 0.190 19.110 19.000 -0.133 0.000 0.979 275 A HN 0.352 nan 8.150 nan 0.000 0.508 276 E N 1.321 121.503 120.200 -0.031 0.000 2.717 276 E HA 0.134 4.484 4.350 -0.000 0.000 0.204 276 E C -0.633 176.095 176.600 0.214 0.000 0.911 276 E CA 0.057 56.547 56.400 0.150 0.000 1.370 276 E CB 0.752 30.494 29.700 0.072 0.000 1.315 276 E HN 0.498 nan 8.360 nan 0.000 0.643 277 V N 2.656 122.572 119.914 0.003 0.000 2.394 277 V HA 0.353 4.473 4.120 -0.000 0.000 0.282 277 V C -0.764 175.294 176.094 -0.059 0.000 1.031 277 V CA -0.236 62.113 62.300 0.082 0.000 0.881 277 V CB 0.503 32.343 31.823 0.029 0.000 0.982 277 V HN 0.051 nan 8.190 nan 0.000 0.451 278 F N 1.846 121.880 119.950 0.140 0.000 2.618 278 F HA 0.824 5.351 4.527 -0.000 0.000 0.332 278 F C 0.350 176.245 175.800 0.159 0.000 1.061 278 F CA -1.078 57.033 58.000 0.185 0.000 0.974 278 F CB 1.840 41.000 39.000 0.267 0.000 1.310 278 F HN 0.456 nan 8.300 nan 0.000 0.491 279 A N 2.083 125.109 122.820 0.343 0.000 2.328 279 A HA 0.688 5.008 4.320 -0.000 0.000 0.318 279 A C -2.812 174.762 177.584 -0.017 0.000 1.347 279 A CA -1.756 50.375 52.037 0.156 0.000 0.842 279 A CB -0.036 19.053 19.000 0.150 0.000 1.148 279 A HN 0.345 nan 8.150 nan 0.000 0.499 280 P HA 0.095 nan 4.420 nan 0.000 0.263 280 P C -0.547 176.506 177.300 -0.412 0.000 1.195 280 P CA 0.335 63.064 63.100 -0.619 0.000 0.762 280 P CB 0.537 31.893 31.700 -0.574 0.000 0.799 281 Q N 1.985 121.492 119.800 -0.487 0.000 2.256 281 Q HA 0.205 4.545 4.340 -0.000 0.000 0.254 281 Q C 1.043 176.891 176.000 -0.253 0.000 0.916 281 Q CA 0.033 55.612 55.803 -0.373 0.000 0.932 281 Q CB 1.253 29.659 28.738 -0.553 0.000 1.207 281 Q HN 0.370 nan 8.270 nan 0.000 0.426 282 S N 1.890 117.492 115.700 -0.164 0.000 2.371 282 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 282 S C 0.136 174.686 174.600 -0.083 0.000 1.029 282 S CA 1.382 59.515 58.200 -0.111 0.000 0.978 282 S CB 0.159 63.315 63.200 -0.073 0.000 0.833 282 S HN 0.803 nan 8.310 nan 0.000 0.466 283 D N -0.783 119.577 120.400 -0.066 0.000 2.653 283 D HA 0.501 5.141 4.640 -0.000 0.000 0.258 283 D C -3.060 173.234 176.300 -0.009 0.000 1.252 283 D CA -1.446 52.538 54.000 -0.026 0.000 0.777 283 D CB 0.414 41.205 40.800 -0.015 0.000 1.339 283 D HN -0.049 nan 8.370 nan 0.000 0.422 284 P HA 0.374 nan 4.420 nan 0.000 0.302 284 P C -1.047 176.316 177.300 0.105 0.000 1.307 284 P CA -0.688 62.440 63.100 0.047 0.000 0.754 284 P CB 0.330 32.062 31.700 0.053 0.000 1.298 285 N N -2.543 116.216 118.700 0.098 0.000 2.331 285 N HA 0.327 5.067 4.740 -0.000 0.000 0.280 285 N C -0.486 175.083 175.510 0.098 0.000 1.155 285 N CA -0.720 52.389 53.050 0.097 0.000 0.822 285 N CB 1.502 39.957 38.487 -0.053 0.000 1.619 285 N HN 0.488 nan 8.380 nan 0.000 0.476 286 G N 0.119 108.994 108.800 0.125 0.000 2.483 286 G HA2 0.436 4.396 3.960 -0.000 0.000 0.248 286 G HA3 0.436 4.396 3.960 -0.000 0.000 0.248 286 G C -0.852 174.034 174.900 -0.023 0.000 1.248 286 G CA -0.290 44.846 45.100 0.060 0.000 0.838 286 G HN 0.504 nan 8.290 nan 0.000 0.566 287 L N 2.017 123.231 121.223 -0.015 0.000 2.441 287 L HA 0.628 4.968 4.340 -0.000 0.000 0.270 287 L C -1.321 175.540 176.870 -0.015 0.000 0.973 287 L CA -0.752 54.077 54.840 -0.018 0.000 0.842 287 L CB 1.782 43.835 42.059 -0.009 0.000 1.239 287 L HN 0.330 nan 8.230 nan 0.000 0.406 288 I N 5.041 125.603 120.570 -0.013 0.000 2.382 288 I HA 0.473 4.643 4.170 -0.000 0.000 0.286 288 I C -0.124 176.008 176.117 0.024 0.000 1.002 288 I CA -0.287 61.011 61.300 -0.004 0.000 1.135 288 I CB 1.529 39.517 38.000 -0.021 0.000 1.288 288 I HN 0.459 nan 8.210 nan 0.000 0.448 289 K N 4.162 124.580 120.400 0.029 0.000 2.156 289 K HA 0.838 5.158 4.320 -0.000 0.000 0.250 289 K C -1.239 175.400 176.600 0.064 0.000 0.955 289 K CA -0.708 55.609 56.287 0.049 0.000 0.855 289 K CB 2.389 34.908 32.500 0.031 0.000 1.101 289 K HN 0.616 nan 8.250 nan 0.000 0.434 290 C N 1.185 120.541 119.300 0.094 0.000 3.046 290 C HA 0.373 4.833 4.460 -0.000 0.000 0.388 290 C C -1.296 173.762 174.990 0.114 0.000 1.041 290 C CA -0.273 58.810 59.018 0.109 0.000 1.241 290 C CB 1.219 29.040 27.740 0.135 0.000 1.638 290 C HN 0.827 nan 8.230 nan 0.000 0.539 291 T N 4.958 119.566 114.554 0.090 0.000 2.864 291 T HA 0.483 4.833 4.350 -0.000 0.000 0.310 291 T C -0.565 174.178 174.700 0.073 0.000 1.040 291 T CA -0.307 61.835 62.100 0.069 0.000 0.977 291 T CB 1.116 70.008 68.868 0.040 0.000 0.976 291 T HN 0.565 nan 8.240 nan 0.000 0.459 292 V N 3.442 123.392 119.914 0.060 0.000 2.370 292 V HA 0.735 4.855 4.120 -0.000 0.000 0.283 292 V C 0.854 176.949 176.094 0.001 0.000 1.023 292 V CA -0.401 61.919 62.300 0.033 0.000 0.857 292 V CB 1.361 33.146 31.823 -0.063 0.000 0.985 292 V HN 0.976 nan 8.190 nan 0.000 0.443 293 G N 4.779 113.587 108.800 0.013 0.000 2.795 293 G HA2 0.612 4.572 3.960 -0.000 0.000 0.267 293 G HA3 0.612 4.572 3.960 -0.000 0.000 0.267 293 G C -0.529 174.367 174.900 -0.008 0.000 1.362 293 G CA -0.976 44.122 45.100 -0.003 0.000 1.048 293 G HN 0.587 nan 8.290 nan 0.000 0.547 294 R N -0.086 120.408 120.500 -0.009 0.000 2.540 294 R HA 0.474 4.814 4.340 -0.000 0.000 0.287 294 R C 0.314 176.618 176.300 0.005 0.000 0.980 294 R CA -0.432 55.663 56.100 -0.008 0.000 0.966 294 R CB 1.500 31.790 30.300 -0.017 0.000 1.106 294 R HN 0.548 nan 8.270 nan 0.000 0.480 295 S N 0.000 115.706 115.700 0.011 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.209 58.200 0.016 0.000 1.107 295 S CB 0.000 63.210 63.200 0.016 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517