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_B 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 0.000 177.558 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 V N 3.614 123.492 119.914 -0.059 0.000 2.439 3 V HA 0.160 4.280 4.120 0.000 0.000 0.271 3 V C 1.092 177.134 176.094 -0.087 0.000 1.040 3 V CA 0.229 62.461 62.300 -0.114 0.000 1.002 3 V CB 0.766 32.489 31.823 -0.167 0.000 1.000 3 V HN 0.909 nan 8.190 nan 0.000 0.477 4 K N 3.429 123.776 120.400 -0.089 0.000 2.284 4 K HA 0.429 4.749 4.320 0.000 0.000 0.198 4 K C 0.498 177.060 176.600 -0.063 0.000 1.048 4 K CA 0.851 57.102 56.287 -0.061 0.000 0.987 4 K CB 0.771 33.241 32.500 -0.050 0.000 0.800 4 K HN 0.724 nan 8.250 nan 0.000 0.486 5 A N 0.661 123.423 122.820 -0.095 0.000 2.566 5 A HA 0.707 5.027 4.320 0.000 0.000 0.297 5 A C -1.761 175.742 177.584 -0.136 0.000 1.059 5 A CA -0.488 51.500 52.037 -0.082 0.000 0.691 5 A CB 1.751 20.715 19.000 -0.060 0.000 1.282 5 A HN 0.088 nan 8.150 nan 0.000 0.401 6 A N 1.236 124.005 122.820 -0.086 0.000 2.574 6 A HA 0.956 5.276 4.320 0.000 0.000 0.297 6 A C -0.601 177.026 177.584 0.072 0.000 1.062 6 A CA -0.527 51.463 52.037 -0.077 0.000 0.686 6 A CB 1.538 20.428 19.000 -0.184 0.000 1.285 6 A HN 1.016 nan 8.150 nan 0.000 0.403 7 R N -0.482 120.106 120.500 0.147 0.000 2.692 7 R HA 0.682 5.022 4.340 0.000 0.000 0.269 7 R C -1.915 174.544 176.300 0.265 0.000 1.030 7 R CA -0.573 55.622 56.100 0.158 0.000 0.882 7 R CB 2.290 32.624 30.300 0.057 0.000 1.250 7 R HN 1.246 nan 8.270 nan 0.000 0.465 8 Y N -1.406 118.897 120.300 0.005 0.000 2.687 8 Y HA 0.733 5.283 4.550 0.000 0.000 0.338 8 Y C -0.804 175.046 175.900 -0.084 0.000 1.189 8 Y CA -0.229 57.858 58.100 -0.023 0.000 1.097 8 Y CB 1.048 39.500 38.460 -0.013 0.000 1.342 8 Y HN 0.829 nan 8.280 nan 0.000 0.461 9 G N 1.987 110.612 108.800 -0.291 0.000 2.356 9 G HA2 0.418 4.379 3.960 0.000 0.000 0.281 9 G HA3 0.418 4.379 3.960 0.000 0.000 0.281 9 G C -2.264 172.542 174.900 -0.157 0.000 1.246 9 G CA -1.176 43.683 45.100 -0.402 0.000 0.889 9 G HN 0.585 nan 8.290 nan 0.000 0.486 10 K N 0.414 120.717 120.400 -0.162 0.000 2.244 10 K HA 0.656 4.976 4.320 0.000 0.000 0.260 10 K C -1.405 175.149 176.600 -0.076 0.000 0.951 10 K CA -0.634 55.599 56.287 -0.090 0.000 0.826 10 K CB 1.721 34.167 32.500 -0.090 0.000 1.108 10 K HN 0.502 nan 8.250 nan 0.000 0.433 11 D N 1.613 121.987 120.400 -0.043 0.000 2.350 11 D HA 0.386 5.026 4.640 0.000 0.000 0.238 11 D C -0.643 175.650 176.300 -0.013 0.000 0.989 11 D CA 0.081 54.063 54.000 -0.029 0.000 0.921 11 D CB 0.784 41.572 40.800 -0.020 0.000 1.297 11 D HN 0.618 nan 8.370 nan 0.000 0.490 12 N N 0.798 119.498 118.700 -0.000 0.000 2.725 12 N HA -0.137 4.604 4.740 0.000 0.000 0.251 12 N C -0.863 174.664 175.510 0.028 0.000 1.031 12 N CA 0.332 53.394 53.050 0.021 0.000 0.720 12 N CB -1.189 37.311 38.487 0.022 0.000 0.930 12 N HN 0.135 nan 8.380 nan 0.000 0.543 13 V N 1.538 121.460 119.914 0.013 0.000 2.356 13 V HA 0.115 4.236 4.120 0.000 0.000 0.258 13 V C 1.204 177.342 176.094 0.074 0.000 1.065 13 V CA -0.251 62.051 62.300 0.003 0.000 0.935 13 V CB 0.453 32.214 31.823 -0.103 0.000 1.061 13 V HN 0.098 nan 8.190 nan 0.000 0.484 14 R N 3.547 124.126 120.500 0.132 0.000 2.389 14 R HA 0.543 4.883 4.340 0.000 0.000 0.295 14 R C -0.823 175.638 176.300 0.267 0.000 1.075 14 R CA -0.228 55.978 56.100 0.178 0.000 1.005 14 R CB 1.146 31.531 30.300 0.141 0.000 0.987 14 R HN 0.494 nan 8.270 nan 0.000 0.452 15 V N 3.731 123.801 119.914 0.259 0.000 2.789 15 V HA 0.337 4.458 4.120 0.000 0.000 0.311 15 V C -1.304 174.955 176.094 0.275 0.000 1.073 15 V CA -0.988 61.489 62.300 0.296 0.000 0.921 15 V CB 1.823 33.791 31.823 0.241 0.000 1.009 15 V HN 0.693 nan 8.190 nan 0.000 0.426 16 Y N 3.489 123.848 120.300 0.099 0.000 2.386 16 Y HA 0.710 5.260 4.550 0.000 0.000 0.334 16 Y C -0.717 175.196 175.900 0.022 0.000 1.002 16 Y CA -0.752 57.391 58.100 0.071 0.000 1.068 16 Y CB 1.694 40.187 38.460 0.054 0.000 1.203 16 Y HN 0.628 nan 8.280 nan 0.000 0.443 17 K N 5.472 125.569 120.400 -0.506 0.000 2.422 17 K HA 0.723 5.043 4.320 0.000 0.000 0.251 17 K C -2.164 174.109 176.600 -0.546 0.000 0.933 17 K CA -0.997 55.036 56.287 -0.424 0.000 0.798 17 K CB 2.370 34.706 32.500 -0.273 0.000 1.238 17 K HN 0.588 nan 8.250 nan 0.000 0.428 18 V N 4.279 124.000 119.914 -0.321 0.000 2.540 18 V HA 0.354 4.474 4.120 0.000 0.000 0.302 18 V C -1.201 174.895 176.094 0.002 0.000 1.035 18 V CA -0.505 61.702 62.300 -0.156 0.000 0.873 18 V CB 1.541 33.327 31.823 -0.061 0.000 0.992 18 V HN 0.855 nan 8.190 nan 0.000 0.428 19 H N 6.778 125.853 119.070 0.008 0.000 2.551 19 H HA 0.501 5.057 4.556 0.000 0.000 0.321 19 H C -0.986 174.374 175.328 0.053 0.000 1.028 19 H CA -0.687 55.374 56.048 0.021 0.000 1.215 19 H CB 1.295 31.086 29.762 0.048 0.000 1.414 19 H HN 0.664 nan 8.280 nan 0.000 0.480 20 K N 4.042 124.190 120.400 -0.419 0.000 2.185 20 K HA 0.127 4.447 4.320 0.000 0.000 0.269 20 K C -0.595 175.781 176.600 -0.374 0.000 0.987 20 K CA -0.912 55.221 56.287 -0.257 0.000 0.865 20 K CB 1.659 34.084 32.500 -0.126 0.000 1.090 20 K HN 0.480 nan 8.250 nan 0.000 0.450 21 D N 3.252 123.573 120.400 -0.131 0.000 2.456 21 D HA 0.056 4.697 4.640 0.000 0.000 0.219 21 D C 1.157 177.443 176.300 -0.022 0.000 1.126 21 D CA 0.134 54.110 54.000 -0.040 0.000 0.890 21 D CB 1.059 41.914 40.800 0.092 0.000 1.025 21 D HN 0.737 nan 8.370 nan 0.000 0.511 22 E N 4.445 124.620 120.200 -0.042 0.000 2.070 22 E HA -0.275 4.076 4.350 0.000 0.000 0.197 22 E C 1.712 178.309 176.600 -0.004 0.000 1.004 22 E CA 1.672 58.058 56.400 -0.024 0.000 0.805 22 E CB -0.433 nan 29.700 nan 0.000 0.744 22 E HN 0.581 nan 8.360 nan 0.000 0.451 23 K N -0.168 120.234 120.400 0.005 0.000 1.971 23 K HA -0.196 4.124 4.320 0.000 0.000 0.221 23 K C 2.687 179.295 176.600 0.013 0.000 1.050 23 K CA 2.729 59.023 56.287 0.011 0.000 0.967 23 K CB -0.648 31.863 32.500 0.019 0.000 0.733 23 K HN 0.555 nan 8.250 nan 0.000 0.445 24 T N -3.070 111.498 114.554 0.023 0.000 2.942 24 T HA 0.071 4.421 4.350 0.000 0.000 0.265 24 T C 1.423 176.136 174.700 0.020 0.000 1.062 24 T CA 1.396 63.509 62.100 0.022 0.000 1.139 24 T CB -0.205 68.682 68.868 0.032 0.000 0.883 24 T HN 0.596 nan 8.240 nan 0.000 0.468 25 G N 0.472 109.289 108.800 0.027 0.000 2.157 25 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 25 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 25 G C 0.049 174.987 174.900 0.063 0.000 0.979 25 G CA 0.011 45.132 45.100 0.034 0.000 0.650 25 G HN 0.773 nan 8.290 nan 0.000 0.529 26 V N 1.770 121.725 119.914 0.068 0.000 2.530 26 V HA 0.402 4.522 4.120 0.000 0.000 0.282 26 V C 0.693 176.880 176.094 0.154 0.000 1.048 26 V CA -0.067 62.289 62.300 0.094 0.000 0.997 26 V CB 1.454 33.324 31.823 0.079 0.000 0.987 26 V HN 0.465 nan 8.190 nan 0.000 0.477 27 Q N 2.463 122.391 119.800 0.213 0.000 2.215 27 Q HA 0.636 4.976 4.340 0.000 0.000 0.256 27 Q C -0.740 175.498 176.000 0.397 0.000 0.972 27 Q CA -0.603 55.367 55.803 0.278 0.000 0.889 27 Q CB 2.164 31.078 28.738 0.292 0.000 1.281 27 Q HN 0.706 nan 8.270 nan 0.000 0.456 28 T N 0.862 115.615 114.554 0.330 0.000 2.921 28 T HA 0.457 4.808 4.350 0.000 0.000 0.297 28 T C -0.821 173.866 174.700 -0.021 0.000 1.013 28 T CA -0.677 61.557 62.100 0.224 0.000 0.990 28 T CB 1.505 70.514 68.868 0.235 0.000 1.023 28 T HN 0.477 nan 8.240 nan 0.000 0.447 29 V N 1.272 120.897 119.914 -0.481 0.000 2.715 29 V HA 0.847 4.967 4.120 0.000 0.000 0.310 29 V C -1.767 174.008 176.094 -0.531 0.000 1.054 29 V CA -0.951 61.013 62.300 -0.560 0.000 0.928 29 V CB 1.376 32.672 31.823 -0.878 0.000 1.007 29 V HN 0.886 nan 8.190 nan 0.000 0.437 30 Y N 1.559 121.619 120.300 -0.400 0.000 2.406 30 Y HA 0.756 5.306 4.550 0.000 0.000 0.340 30 Y C -0.088 175.743 175.900 -0.115 0.000 0.975 30 Y CA -0.549 57.434 58.100 -0.194 0.000 1.056 30 Y CB 2.241 40.569 38.460 -0.220 0.000 1.210 30 Y HN 0.913 nan 8.280 nan 0.000 0.448 31 E N 5.297 125.630 120.200 0.220 0.000 2.292 31 E HA 0.745 5.095 4.350 0.000 0.000 0.272 31 E C -1.226 175.533 176.600 0.265 0.000 0.881 31 E CA -0.845 55.745 56.400 0.316 0.000 0.754 31 E CB 1.671 31.699 29.700 0.547 0.000 1.201 31 E HN 0.693 nan 8.360 nan 0.000 0.425 32 M N 0.862 120.616 119.600 0.257 0.000 2.773 32 M HA 0.505 4.985 4.480 0.000 0.000 0.270 32 M C -1.600 174.826 176.300 0.210 0.000 1.238 32 M CA -0.762 54.634 55.300 0.160 0.000 0.832 32 M CB 1.942 34.548 32.600 0.010 0.000 1.672 32 M HN 0.326 nan 8.290 nan 0.000 0.480 33 T N 1.826 116.467 114.554 0.145 0.000 2.792 33 T HA 0.693 5.043 4.350 0.000 0.000 0.280 33 T C -0.478 174.259 174.700 0.062 0.000 0.990 33 T CA -0.512 61.674 62.100 0.144 0.000 0.960 33 T CB 1.754 70.731 68.868 0.182 0.000 0.939 33 T HN 0.507 nan 8.240 nan 0.000 0.439 34 V N 1.801 121.750 119.914 0.059 0.000 2.715 34 V HA 0.710 4.830 4.120 0.000 0.000 0.310 34 V C -0.082 176.011 176.094 -0.001 0.000 1.054 34 V CA -0.968 61.355 62.300 0.037 0.000 0.928 34 V CB 1.771 33.637 31.823 0.072 0.000 1.007 34 V HN 1.103 nan 8.190 nan 0.000 0.437 35 C N 4.194 123.483 119.300 -0.018 0.000 2.547 35 C HA 0.877 5.337 4.460 0.000 0.000 0.313 35 C C -0.845 174.105 174.990 -0.067 0.000 1.191 35 C CA -0.132 58.860 59.018 -0.044 0.000 1.474 35 C CB 0.816 28.533 27.740 -0.037 0.000 2.081 35 C HN 0.766 nan 8.230 nan 0.000 0.476 36 V N 7.137 126.982 119.914 -0.113 0.000 2.482 36 V HA 0.479 4.599 4.120 0.000 0.000 0.295 36 V C -0.489 175.451 176.094 -0.257 0.000 1.026 36 V CA -0.273 61.920 62.300 -0.179 0.000 0.856 36 V CB 1.425 33.115 31.823 -0.221 0.000 1.001 36 V HN 0.829 nan 8.190 nan 0.000 0.424 37 L N 5.574 126.674 121.223 -0.204 0.000 2.329 37 L HA 0.661 5.001 4.340 0.000 0.000 0.279 37 L C -0.662 176.051 176.870 -0.262 0.000 1.014 37 L CA -0.529 54.182 54.840 -0.215 0.000 0.814 37 L CB 1.985 44.008 42.059 -0.059 0.000 1.257 37 L HN 0.403 nan 8.230 nan 0.000 0.424 38 L N 2.286 123.256 121.223 -0.421 0.000 2.330 38 L HA 0.610 4.950 4.340 0.000 0.000 0.271 38 L C -0.389 176.395 176.870 -0.144 0.000 1.013 38 L CA -0.678 53.925 54.840 -0.396 0.000 0.816 38 L CB 2.043 43.717 42.059 -0.640 0.000 1.287 38 L HN 0.607 nan 8.230 nan 0.000 0.435 39 E N 0.241 120.381 120.200 -0.100 0.000 2.343 39 E HA 0.761 5.111 4.350 0.000 0.000 0.270 39 E C -0.527 176.050 176.600 -0.038 0.000 0.895 39 E CA -0.592 55.816 56.400 0.014 0.000 0.767 39 E CB 2.996 32.752 29.700 0.093 0.000 1.248 39 E HN 0.798 nan 8.360 nan 0.000 0.440 40 G N 1.033 109.844 108.800 0.019 0.000 2.404 40 G HA2 -0.020 3.941 3.960 0.000 0.000 0.253 40 G HA3 -0.020 3.941 3.960 0.000 0.000 0.253 40 G C -1.339 173.608 174.900 0.078 0.000 1.253 40 G CA -0.895 44.187 45.100 -0.030 0.000 0.917 40 G HN 0.424 nan 8.290 nan 0.000 0.480 41 E N 1.315 121.560 120.200 0.075 0.000 1.979 41 E HA 0.314 4.664 4.350 0.000 0.000 0.285 41 E C 0.984 177.683 176.600 0.165 0.000 1.188 41 E CA -0.038 56.455 56.400 0.155 0.000 1.214 41 E CB -0.092 29.727 29.700 0.198 0.000 1.210 41 E HN 0.487 nan 8.360 nan 0.000 0.477 42 I N -2.080 118.580 120.570 0.151 0.000 4.147 42 I HA 0.214 4.384 4.170 0.000 0.000 0.329 42 I C 0.602 176.838 176.117 0.197 0.000 1.424 42 I CA -0.222 61.172 61.300 0.157 0.000 1.127 42 I CB 0.472 38.558 38.000 0.143 0.000 1.128 42 I HN -0.018 nan 8.210 nan 0.000 0.417 43 E N 2.242 122.555 120.200 0.188 0.000 2.130 43 E HA -0.212 4.138 4.350 0.000 0.000 0.196 43 E C 2.245 178.969 176.600 0.207 0.000 0.998 43 E CA 2.677 59.203 56.400 0.209 0.000 0.806 43 E CB -0.652 29.108 29.700 0.100 0.000 0.738 43 E HN 0.729 nan 8.360 nan 0.000 0.459 44 T N -1.628 112.994 114.554 0.113 0.000 2.929 44 T HA -0.156 4.194 4.350 0.000 0.000 0.271 44 T C 1.888 176.597 174.700 0.014 0.000 1.085 44 T CA 1.259 63.395 62.100 0.060 0.000 1.125 44 T CB -0.470 68.417 68.868 0.032 0.000 0.874 44 T HN 0.217 nan 8.240 nan 0.000 0.494 45 S N 0.307 115.986 115.700 -0.035 0.000 2.423 45 S HA -0.036 4.434 4.470 0.000 0.000 0.231 45 S C 1.675 176.124 174.600 -0.251 0.000 1.014 45 S CA 0.411 58.489 58.200 -0.204 0.000 0.965 45 S CB -0.788 62.181 63.200 -0.385 0.000 0.785 45 S HN 0.666 nan 8.310 nan 0.000 0.495 46 Y N 2.628 122.896 120.300 -0.053 0.000 2.231 46 Y HA 0.021 4.571 4.550 0.000 0.000 0.294 46 Y C 3.369 179.252 175.900 -0.028 0.000 1.120 46 Y CA 1.235 59.310 58.100 -0.041 0.000 1.141 46 Y CB -0.937 37.503 38.460 -0.032 0.000 1.022 46 Y HN 0.464 nan 8.280 nan 0.000 0.523 47 T N -1.953 112.693 114.554 0.152 0.000 2.851 47 T HA -0.042 4.309 4.350 0.000 0.000 0.262 47 T C 1.308 176.030 174.700 0.037 0.000 1.043 47 T CA 0.949 63.096 62.100 0.078 0.000 1.140 47 T CB -0.025 68.882 68.868 0.066 0.000 0.872 47 T HN 0.029 nan 8.240 nan 0.000 0.446 48 K N 1.101 121.514 120.400 0.022 0.000 2.374 48 K HA 0.649 4.969 4.320 0.000 0.000 0.202 48 K C 1.138 177.727 176.600 -0.018 0.000 1.040 48 K CA 0.444 56.733 56.287 0.002 0.000 1.085 48 K CB 0.211 32.713 32.500 0.003 0.000 0.873 48 K HN 0.544 nan 8.250 nan 0.000 0.539 49 A N 2.090 124.890 122.820 -0.034 0.000 2.872 49 A HA -0.198 4.122 4.320 0.000 0.000 0.273 49 A C -0.185 177.358 177.584 -0.068 0.000 1.442 49 A CA 1.030 53.029 52.037 -0.064 0.000 0.801 49 A CB -2.262 16.710 19.000 -0.047 0.000 1.031 49 A HN 0.392 nan 8.150 nan 0.000 0.582 50 D N -0.072 120.290 120.400 -0.063 0.000 2.339 50 D HA 0.427 5.067 4.640 0.000 0.000 0.241 50 D C 1.001 177.252 176.300 -0.083 0.000 1.183 50 D CA -0.240 53.726 54.000 -0.057 0.000 0.859 50 D CB 0.282 41.061 40.800 -0.035 0.000 1.067 50 D HN 0.239 nan 8.370 nan 0.000 0.484 51 N N 1.555 120.207 118.700 -0.081 0.000 2.424 51 N HA -0.129 4.612 4.740 0.000 0.000 0.178 51 N C 1.704 177.173 175.510 -0.068 0.000 1.060 51 N CA 0.475 53.468 53.050 -0.095 0.000 0.901 51 N CB -0.005 38.430 38.487 -0.086 0.000 0.979 51 N HN 0.530 nan 8.380 nan 0.000 0.451 52 S N 0.516 116.184 115.700 -0.052 0.000 2.423 52 S HA -0.144 4.326 4.470 0.000 0.000 0.238 52 S C 1.868 176.434 174.600 -0.056 0.000 1.028 52 S CA 1.495 59.668 58.200 -0.046 0.000 1.000 52 S CB -0.700 62.472 63.200 -0.045 0.000 0.797 52 S HN 0.183 nan 8.310 nan 0.000 0.487 53 V N -1.679 118.207 119.914 -0.047 0.000 3.649 53 V HA 0.454 4.575 4.120 0.000 0.000 0.275 53 V C 0.707 176.878 176.094 0.128 0.000 1.281 53 V CA -0.425 61.872 62.300 -0.004 0.000 1.143 53 V CB -0.782 31.074 31.823 0.055 0.000 0.892 53 V HN 0.389 nan 8.190 nan 0.000 0.441 54 I N 2.300 122.871 120.570 0.002 0.000 2.371 54 I HA 0.275 4.445 4.170 0.000 0.000 0.290 54 I C -0.173 175.963 176.117 0.033 0.000 1.028 54 I CA -0.128 61.144 61.300 -0.046 0.000 1.345 54 I CB 1.539 39.412 38.000 -0.212 0.000 1.407 54 I HN 0.015 nan 8.210 nan 0.000 0.501 55 V N 6.640 126.614 119.914 0.101 0.000 2.368 55 V HA 0.325 4.445 4.120 0.000 0.000 0.266 55 V C 0.935 177.096 176.094 0.111 0.000 1.045 55 V CA -0.923 61.388 62.300 0.018 0.000 0.899 55 V CB 0.844 32.540 31.823 -0.211 0.000 1.006 55 V HN 0.873 nan 8.190 nan 0.000 0.470 56 A N 4.032 126.895 122.820 0.071 0.000 2.587 56 A HA 0.211 4.531 4.320 0.000 0.000 0.233 56 A C 1.698 179.334 177.584 0.087 0.000 1.049 56 A CA 0.671 52.755 52.037 0.078 0.000 0.754 56 A CB 0.089 19.118 19.000 0.049 0.000 0.977 56 A HN 1.169 nan 8.150 nan 0.000 0.509 57 T N -1.134 113.478 114.554 0.097 0.000 2.915 57 T HA -0.141 4.209 4.350 0.000 0.000 0.269 57 T C 1.282 175.992 174.700 0.017 0.000 1.071 57 T CA 1.593 63.719 62.100 0.042 0.000 1.132 57 T CB -0.203 68.699 68.868 0.057 0.000 0.878 57 T HN 0.714 nan 8.240 nan 0.000 0.479 58 D N 1.107 121.527 120.400 0.034 0.000 2.178 58 D HA -0.061 4.580 4.640 0.000 0.000 0.202 58 D C 1.934 178.262 176.300 0.046 0.000 0.974 58 D CA 1.003 55.025 54.000 0.036 0.000 0.841 58 D CB -0.065 40.761 40.800 0.042 0.000 0.953 58 D HN 0.466 nan 8.370 nan 0.000 0.478 59 S N 0.058 115.793 115.700 0.060 0.000 2.436 59 S HA 0.052 4.523 4.470 0.000 0.000 0.228 59 S C 2.145 176.808 174.600 0.105 0.000 1.014 59 S CA -0.004 58.248 58.200 0.088 0.000 0.950 59 S CB 0.172 63.437 63.200 0.108 0.000 0.784 59 S HN 0.344 nan 8.310 nan 0.000 0.504 60 I N 1.747 122.360 120.570 0.072 0.000 2.315 60 I HA -0.171 3.999 4.170 0.000 0.000 0.248 60 I C 2.559 178.691 176.117 0.025 0.000 1.117 60 I CA 1.070 62.423 61.300 0.089 0.000 1.404 60 I CB -0.306 37.636 38.000 -0.096 0.000 1.071 60 I HN 0.280 nan 8.210 nan 0.000 0.419 61 K N 1.437 121.812 120.400 -0.042 0.000 1.985 61 K HA -0.225 4.095 4.320 0.000 0.000 0.210 61 K C 1.940 178.438 176.600 -0.170 0.000 1.047 61 K CA 1.883 58.076 56.287 -0.157 0.000 0.932 61 K CB -0.115 32.327 32.500 -0.098 0.000 0.716 61 K HN 0.205 nan 8.250 nan 0.000 0.439 62 N N 0.471 119.175 118.700 0.007 0.000 2.060 62 N HA -0.159 4.581 4.740 0.000 0.000 0.195 62 N C 1.767 177.312 175.510 0.059 0.000 1.028 62 N CA 2.102 55.214 53.050 0.102 0.000 0.861 62 N CB -0.966 37.583 38.487 0.103 0.000 1.029 62 N HN 0.316 nan 8.380 nan 0.000 0.428 63 T N 1.844 116.406 114.554 0.013 0.000 2.720 63 T HA -0.035 4.315 4.350 0.000 0.000 0.268 63 T C 2.095 176.733 174.700 -0.103 0.000 1.037 63 T CA 0.819 62.869 62.100 -0.083 0.000 1.144 63 T CB -0.245 68.560 68.868 -0.105 0.000 0.864 63 T HN 0.219 nan 8.240 nan 0.000 0.444 64 I N -0.178 120.345 120.570 -0.078 0.000 2.163 64 I HA -0.210 3.960 4.170 0.000 0.000 0.243 64 I C 2.283 178.439 176.117 0.064 0.000 1.085 64 I CA 1.547 62.815 61.300 -0.053 0.000 1.347 64 I CB -0.455 37.449 38.000 -0.160 0.000 1.044 64 I HN 0.208 nan 8.210 nan 0.000 0.408 65 Y N 0.694 121.035 120.300 0.068 0.000 2.145 65 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 65 Y C 2.437 178.361 175.900 0.039 0.000 1.145 65 Y CA 1.091 59.226 58.100 0.058 0.000 1.148 65 Y CB -0.857 37.629 38.460 0.043 0.000 0.981 65 Y HN 0.063 nan 8.280 nan 0.000 0.507 66 I N -0.719 119.955 120.570 0.174 0.000 2.179 66 I HA -0.332 3.838 4.170 0.000 0.000 0.242 66 I C 2.269 178.418 176.117 0.053 0.000 1.088 66 I CA 1.856 63.203 61.300 0.078 0.000 1.357 66 I CB -0.660 37.352 38.000 0.021 0.000 1.051 66 I HN 0.157 nan 8.210 nan 0.000 0.409 67 T N 0.583 115.151 114.554 0.023 0.000 2.665 67 T HA -0.253 4.097 4.350 0.000 0.000 0.268 67 T C 2.035 176.871 174.700 0.228 0.000 1.035 67 T CA 1.612 63.736 62.100 0.041 0.000 1.151 67 T CB -0.480 68.335 68.868 -0.088 0.000 0.862 67 T HN 0.496 nan 8.240 nan 0.000 0.438 68 A N 1.643 124.648 122.820 0.308 0.000 1.908 68 A HA -0.163 4.157 4.320 0.000 0.000 0.218 68 A C 2.176 179.781 177.584 0.035 0.000 1.181 68 A CA 2.246 54.372 52.037 0.147 0.000 0.627 68 A CB -0.574 18.449 19.000 0.038 0.000 0.818 68 A HN 0.419 nan 8.150 nan 0.000 0.445 69 K N 0.028 120.461 120.400 0.055 0.000 2.097 69 K HA -0.135 4.185 4.320 0.000 0.000 0.206 69 K C 1.920 178.526 176.600 0.010 0.000 1.049 69 K CA 2.021 58.319 56.287 0.018 0.000 0.933 69 K CB -0.328 32.188 32.500 0.027 0.000 0.717 69 K HN 0.624 nan 8.250 nan 0.000 0.442 70 Q N -0.338 119.478 119.800 0.027 0.000 2.424 70 Q HA 0.129 4.470 4.340 0.000 0.000 0.204 70 Q C -0.066 175.945 176.000 0.019 0.000 0.933 70 Q CA 0.190 56.002 55.803 0.016 0.000 0.929 70 Q CB 0.373 29.118 28.738 0.012 0.000 1.037 70 Q HN 0.312 nan 8.270 nan 0.000 0.511 71 N N 0.128 118.852 118.700 0.041 0.000 2.966 71 N HA 0.426 5.166 4.740 0.000 0.000 0.314 71 N C -2.832 172.672 175.510 -0.009 0.000 1.397 71 N CA -1.577 51.500 53.050 0.044 0.000 0.776 71 N CB 1.528 40.088 38.487 0.122 0.000 1.576 71 N HN -0.262 nan 8.380 nan 0.000 0.592 72 P HA 0.134 nan 4.420 nan 0.000 0.292 72 P C 0.779 177.982 177.300 -0.160 0.000 1.287 72 P CA -0.377 62.650 63.100 -0.122 0.000 0.800 72 P CB 1.061 32.712 31.700 -0.083 0.000 0.945 73 V N 0.193 119.853 119.914 -0.423 0.000 3.649 73 V HA 0.180 4.301 4.120 0.000 0.000 0.275 73 V C 0.518 176.389 176.094 -0.372 0.000 1.281 73 V CA 0.557 62.454 62.300 -0.671 0.000 1.143 73 V CB -0.530 30.759 31.823 -0.889 0.000 0.892 73 V HN 0.521 nan 8.190 nan 0.000 0.441 74 T N 2.203 116.595 114.554 -0.270 0.000 2.916 74 T HA 0.618 4.968 4.350 0.000 0.000 0.298 74 T C -2.967 171.702 174.700 -0.052 0.000 1.031 74 T CA -1.422 60.605 62.100 -0.123 0.000 0.993 74 T CB 2.122 70.957 68.868 -0.056 0.000 1.045 74 T HN 0.330 nan 8.240 nan 0.000 0.454 75 P HA 0.335 nan 4.420 nan 0.000 0.274 75 P C -2.140 175.123 177.300 -0.060 0.000 1.237 75 P CA -1.472 61.622 63.100 -0.010 0.000 0.793 75 P CB 0.475 32.212 31.700 0.062 0.000 0.977 76 P HA -0.203 nan 4.420 nan 0.000 0.215 76 P C 1.164 178.394 177.300 -0.116 0.000 1.157 76 P CA 1.655 64.727 63.100 -0.048 0.000 0.874 76 P CB 0.072 31.723 31.700 -0.082 0.000 0.790 77 E N -0.543 119.475 120.200 -0.304 0.000 2.130 77 E HA -0.186 4.164 4.350 0.000 0.000 0.196 77 E C 2.001 178.314 176.600 -0.478 0.000 0.998 77 E CA 0.919 56.985 56.400 -0.557 0.000 0.806 77 E CB -0.971 27.954 29.700 -1.292 0.000 0.738 77 E HN 0.170 nan 8.360 nan 0.000 0.459 78 L N -0.496 120.518 121.223 -0.348 0.000 2.034 78 L HA -0.017 4.324 4.340 0.000 0.000 0.203 78 L C 1.988 178.816 176.870 -0.069 0.000 1.074 78 L CA 1.506 56.244 54.840 -0.171 0.000 0.748 78 L CB -0.725 41.298 42.059 -0.059 0.000 0.905 78 L HN 0.135 nan 8.230 nan 0.000 0.439 79 F N 0.767 120.626 119.950 -0.152 0.000 2.120 79 F HA -0.137 4.390 4.527 0.000 0.000 0.300 79 F C 2.126 177.865 175.800 -0.100 0.000 1.095 79 F CA 1.785 59.715 58.000 -0.117 0.000 1.249 79 F CB -0.978 37.954 39.000 -0.114 0.000 0.995 79 F HN 0.165 nan 8.300 nan 0.000 0.480 80 G N -0.954 107.748 108.800 -0.164 0.000 2.418 80 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 80 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 80 G C 1.796 176.569 174.900 -0.211 0.000 1.158 80 G CA 0.963 45.932 45.100 -0.218 0.000 0.771 80 G HN 0.444 nan 8.290 nan 0.000 0.545 81 S N 0.658 116.257 115.700 -0.169 0.000 2.368 81 S HA -0.061 4.409 4.470 0.000 0.000 0.225 81 S C 2.277 176.801 174.600 -0.126 0.000 1.030 81 S CA 1.030 59.160 58.200 -0.118 0.000 0.999 81 S CB -0.238 62.902 63.200 -0.100 0.000 0.844 81 S HN 0.392 nan 8.310 nan 0.000 0.459 82 I N 0.972 121.440 120.570 -0.170 0.000 2.179 82 I HA -0.176 3.994 4.170 0.000 0.000 0.242 82 I C 2.349 178.344 176.117 -0.203 0.000 1.088 82 I CA 0.877 62.079 61.300 -0.163 0.000 1.357 82 I CB -0.373 37.531 38.000 -0.160 0.000 1.051 82 I HN 0.220 nan 8.210 nan 0.000 0.409 83 L N 1.227 122.235 121.223 -0.359 0.000 2.046 83 L HA -0.108 4.232 4.340 0.000 0.000 0.208 83 L C 2.318 179.151 176.870 -0.063 0.000 1.077 83 L CA 2.213 56.855 54.840 -0.329 0.000 0.747 83 L CB -1.204 40.548 42.059 -0.511 0.000 0.896 83 L HN 0.205 nan 8.230 nan 0.000 0.432 84 G N -2.517 106.261 108.800 -0.037 0.000 2.403 84 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 84 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 84 G C 1.471 176.421 174.900 0.083 0.000 1.154 84 G CA 0.981 46.124 45.100 0.071 0.000 0.784 84 G HN 0.398 nan 8.290 nan 0.000 0.538 85 T N -0.097 114.462 114.554 0.007 0.000 2.788 85 T HA -0.115 4.235 4.350 0.000 0.000 0.268 85 T C 1.988 176.678 174.700 -0.017 0.000 1.044 85 T CA 1.530 63.627 62.100 -0.004 0.000 1.139 85 T CB -0.299 68.551 68.868 -0.030 0.000 0.867 85 T HN 0.626 nan 8.240 nan 0.000 0.454 86 H N 0.159 119.131 119.070 -0.164 0.000 2.352 86 H HA -0.100 4.456 4.556 0.000 0.000 0.299 86 H C 1.760 176.922 175.328 -0.276 0.000 1.097 86 H CA 1.780 57.655 56.048 -0.288 0.000 1.311 86 H CB -0.368 29.108 29.762 -0.477 0.000 1.377 86 H HN 0.366 nan 8.280 nan 0.000 0.504 87 F N 0.569 120.580 119.950 0.101 0.000 2.146 87 F HA -0.088 4.439 4.527 0.000 0.000 0.298 87 F C 2.525 178.356 175.800 0.051 0.000 1.096 87 F CA 1.314 59.398 58.000 0.141 0.000 1.275 87 F CB -0.459 38.604 39.000 0.105 0.000 1.008 87 F HN 0.339 nan 8.300 nan 0.000 0.480 88 I N -1.840 118.819 120.570 0.149 0.000 2.830 88 I HA -0.087 4.083 4.170 0.000 0.000 0.263 88 I C 1.499 177.619 176.117 0.005 0.000 1.230 88 I CA 1.479 62.822 61.300 0.072 0.000 1.480 88 I CB -0.455 37.579 38.000 0.056 0.000 1.095 88 I HN 0.160 nan 8.210 nan 0.000 0.455 89 E N 1.417 121.566 120.200 -0.086 0.000 2.340 89 E HA -0.083 4.268 4.350 0.000 0.000 0.194 89 E C 1.659 178.113 176.600 -0.243 0.000 0.996 89 E CA 0.376 56.690 56.400 -0.142 0.000 0.869 89 E CB 0.250 29.852 29.700 -0.162 0.000 0.835 89 E HN 0.443 nan 8.360 nan 0.000 0.493 90 K N 0.078 120.238 120.400 -0.400 0.000 2.334 90 K HA 0.036 4.356 4.320 0.000 0.000 0.195 90 K C -0.458 175.689 176.600 -0.754 0.000 1.045 90 K CA 0.421 56.310 56.287 -0.664 0.000 1.004 90 K CB 0.382 32.256 32.500 -1.043 0.000 0.837 90 K HN -0.092 nan 8.250 nan 0.000 0.510 91 Y N 0.505 120.793 120.300 -0.019 0.000 2.350 91 Y HA 0.360 4.910 4.550 0.000 0.000 0.338 91 Y C 0.750 176.705 175.900 0.093 0.000 0.961 91 Y CA -1.173 56.977 58.100 0.083 0.000 1.100 91 Y CB 1.607 40.134 38.460 0.112 0.000 1.179 91 Y HN -0.080 nan 8.280 nan 0.000 0.454 92 N N 1.013 119.886 118.700 0.288 0.000 2.069 92 N HA -0.218 4.522 4.740 0.000 0.000 0.191 92 N C 1.547 177.182 175.510 0.208 0.000 1.031 92 N CA 1.734 54.910 53.050 0.209 0.000 0.852 92 N CB -0.010 38.569 38.487 0.152 0.000 1.018 92 N HN 0.796 nan 8.380 nan 0.000 0.423 93 H N -0.368 118.685 119.070 -0.028 0.000 2.551 93 H HA 0.141 4.697 4.556 0.000 0.000 0.266 93 H C 0.226 175.262 175.328 -0.487 0.000 0.977 93 H CA -0.127 55.809 56.048 -0.187 0.000 1.163 93 H CB -0.161 29.571 29.762 -0.051 0.000 1.381 93 H HN 0.024 nan 8.280 nan 0.000 0.581 94 I N 3.407 123.644 120.570 -0.554 0.000 2.312 94 I HA 0.052 4.222 4.170 0.000 0.000 0.291 94 I C 0.603 176.484 176.117 -0.394 0.000 1.031 94 I CA -0.577 60.432 61.300 -0.484 0.000 1.293 94 I CB 0.660 38.515 38.000 -0.242 0.000 1.403 94 I HN 0.288 nan 8.210 nan 0.000 0.484 95 H N 4.648 123.700 119.070 -0.029 0.000 2.827 95 H HA 0.569 5.125 4.556 0.000 0.000 0.269 95 H C 0.244 175.546 175.328 -0.044 0.000 1.031 95 H CA 0.006 56.046 56.048 -0.013 0.000 1.202 95 H CB 1.112 30.878 29.762 0.007 0.000 1.511 95 H HN 0.596 nan 8.280 nan 0.000 0.517 96 A N 0.788 123.591 122.820 -0.028 0.000 2.517 96 A HA 0.715 5.035 4.320 0.000 0.000 0.297 96 A C -1.187 176.190 177.584 -0.345 0.000 1.050 96 A CA -0.155 51.782 52.037 -0.166 0.000 0.694 96 A CB 1.326 20.242 19.000 -0.139 0.000 1.277 96 A HN 0.206 nan 8.150 nan 0.000 0.400 97 A N 2.275 124.841 122.820 -0.423 0.000 2.343 97 A HA 0.763 5.083 4.320 0.000 0.000 0.308 97 A C -1.062 176.212 177.584 -0.517 0.000 1.092 97 A CA -0.542 51.249 52.037 -0.409 0.000 0.751 97 A CB 0.785 19.709 19.000 -0.127 0.000 1.203 97 A HN 0.824 nan 8.150 nan 0.000 0.452 98 H N 2.334 121.336 119.070 -0.112 0.000 2.685 98 H HA 0.390 4.946 4.556 0.000 0.000 0.307 98 H C -1.024 174.244 175.328 -0.100 0.000 1.017 98 H CA -0.378 55.617 56.048 -0.089 0.000 1.237 98 H CB 1.261 30.971 29.762 -0.085 0.000 1.409 98 H HN 0.314 nan 8.280 nan 0.000 0.488 99 V N 3.991 123.904 119.914 -0.001 0.000 2.394 99 V HA 0.118 4.239 4.120 0.000 0.000 0.282 99 V C 0.310 176.388 176.094 -0.026 0.000 1.031 99 V CA -0.669 61.611 62.300 -0.033 0.000 0.881 99 V CB 1.515 33.301 31.823 -0.062 0.000 0.982 99 V HN 0.640 nan 8.190 nan 0.000 0.451 100 N N 4.474 123.157 118.700 -0.028 0.000 2.417 100 N HA 0.640 5.380 4.740 0.000 0.000 0.274 100 N C -1.174 174.320 175.510 -0.027 0.000 0.987 100 N CA -0.357 52.673 53.050 -0.033 0.000 0.912 100 N CB 1.131 39.596 38.487 -0.036 0.000 1.177 100 N HN 0.609 nan 8.380 nan 0.000 0.490 101 I N 2.732 123.281 120.570 -0.035 0.000 2.465 101 I HA 0.399 4.569 4.170 0.000 0.000 0.291 101 I C -0.818 175.251 176.117 -0.080 0.000 1.014 101 I CA -1.072 60.212 61.300 -0.027 0.000 1.093 101 I CB 2.057 40.065 38.000 0.013 0.000 1.267 101 I HN 0.143 nan 8.210 nan 0.000 0.431 102 V N 5.226 125.071 119.914 -0.115 0.000 2.376 102 V HA 0.277 4.397 4.120 0.000 0.000 0.287 102 V C -0.461 175.405 176.094 -0.380 0.000 1.015 102 V CA -0.557 61.607 62.300 -0.226 0.000 0.834 102 V CB 1.497 33.187 31.823 -0.222 0.000 1.001 102 V HN 0.807 nan 8.190 nan 0.000 0.428 103 C N 4.840 123.938 119.300 -0.336 0.000 2.347 103 C HA 0.551 5.011 4.460 0.000 0.000 0.353 103 C C 0.425 175.172 174.990 -0.405 0.000 1.273 103 C CA -0.757 58.073 59.018 -0.313 0.000 1.861 103 C CB -0.770 26.847 27.740 -0.204 0.000 2.420 103 C HN 0.861 nan 8.230 nan 0.000 0.542 104 H N 0.651 119.657 119.070 -0.107 0.000 2.472 104 H HA 0.429 4.985 4.556 0.000 0.000 0.335 104 H C 0.183 175.363 175.328 -0.247 0.000 1.136 104 H CA -0.326 55.606 56.048 -0.192 0.000 1.264 104 H CB 0.669 30.278 29.762 -0.255 0.000 1.486 104 H HN 0.495 nan 8.280 nan 0.000 0.517 105 R N 2.018 122.425 120.500 -0.154 0.000 2.248 105 R HA 0.075 4.415 4.340 0.000 0.000 0.328 105 R C -0.937 175.236 176.300 -0.211 0.000 1.067 105 R CA 0.055 56.077 56.100 -0.130 0.000 0.924 105 R CB 0.498 30.768 30.300 -0.050 0.000 1.013 105 R HN 0.651 nan 8.270 nan 0.000 0.454 106 W N 2.697 124.001 121.300 0.007 0.000 2.433 106 W HA 0.179 4.839 4.660 0.000 0.000 0.288 106 W C -0.313 176.286 176.519 0.132 0.000 0.986 106 W CA -0.698 56.667 57.345 0.033 0.000 1.680 106 W CB 1.750 31.133 29.460 -0.129 0.000 1.615 106 W HN 0.403 nan 8.180 nan 0.000 0.416 107 T N 2.705 117.503 114.554 0.407 0.000 2.884 107 T HA 0.114 4.464 4.350 0.000 0.000 0.298 107 T C 0.457 175.374 174.700 0.361 0.000 0.998 107 T CA -0.305 61.984 62.100 0.316 0.000 1.124 107 T CB 0.648 69.635 68.868 0.198 0.000 0.931 107 T HN 0.234 nan 8.240 nan 0.000 0.531 108 R N 3.423 124.083 120.500 0.266 0.000 2.489 108 R HA 0.179 4.519 4.340 0.000 0.000 0.287 108 R C 0.260 176.544 176.300 -0.027 0.000 1.053 108 R CA -0.168 55.943 56.100 0.018 0.000 1.036 108 R CB 0.256 30.548 30.300 -0.013 0.000 0.966 108 R HN 0.629 nan 8.270 nan 0.000 0.432 109 M N 3.255 122.778 119.600 -0.128 0.000 2.239 109 M HA -0.013 4.467 4.480 0.000 0.000 0.348 109 M C -0.578 175.698 176.300 -0.039 0.000 1.239 109 M CA 0.788 56.044 55.300 -0.073 0.000 1.114 109 M CB 0.731 33.245 32.600 -0.144 0.000 1.641 109 M HN 0.540 nan 8.290 nan 0.000 0.453 110 D N 3.764 124.158 120.400 -0.010 0.000 2.454 110 D HA 0.317 4.958 4.640 0.000 0.000 0.225 110 D C -0.977 175.326 176.300 0.004 0.000 1.081 110 D CA -0.201 53.800 54.000 0.002 0.000 0.864 110 D CB 0.725 41.531 40.800 0.010 0.000 1.040 110 D HN 0.220 nan 8.370 nan 0.000 0.517 111 I N 2.821 123.402 120.570 0.018 0.000 2.339 111 I HA 0.188 4.359 4.170 0.000 0.000 0.290 111 I C 0.291 176.418 176.117 0.017 0.000 0.994 111 I CA -0.516 60.797 61.300 0.022 0.000 1.191 111 I CB 1.342 39.377 38.000 0.058 0.000 1.343 111 I HN 0.444 nan 8.210 nan 0.000 0.458 112 D N 4.963 125.369 120.400 0.010 0.000 2.945 112 D HA -0.179 4.461 4.640 0.000 0.000 0.225 112 D C 1.165 177.467 176.300 0.003 0.000 1.158 112 D CA 1.482 55.485 54.000 0.006 0.000 0.805 112 D CB -1.084 39.718 40.800 0.004 0.000 1.098 112 D HN 1.132 nan 8.370 nan 0.000 0.426 113 G N 0.120 108.923 108.800 0.004 0.000 2.147 113 G HA2 -0.335 3.625 3.960 0.000 0.000 0.244 113 G HA3 -0.335 3.625 3.960 0.000 0.000 0.244 113 G C 0.044 174.944 174.900 -0.000 0.000 1.005 113 G CA 0.814 45.917 45.100 0.004 0.000 0.713 113 G HN 0.701 nan 8.290 nan 0.000 0.515 114 K N -0.637 119.761 120.400 -0.004 0.000 2.565 114 K HA 0.598 4.918 4.320 0.000 0.000 0.249 114 K C -3.261 173.328 176.600 -0.019 0.000 0.958 114 K CA -2.465 53.813 56.287 -0.014 0.000 0.806 114 K CB 2.743 35.228 32.500 -0.025 0.000 1.194 114 K HN -0.043 nan 8.250 nan 0.000 0.434 115 P HA -0.151 nan 4.420 nan 0.000 0.261 115 P C -0.786 176.477 177.300 -0.062 0.000 1.173 115 P CA 0.327 63.410 63.100 -0.028 0.000 0.760 115 P CB 0.223 31.909 31.700 -0.023 0.000 0.783 116 H N 6.365 125.331 119.070 -0.172 0.000 2.548 116 H HA 0.112 4.668 4.556 0.000 0.000 0.331 116 H C -1.294 173.854 175.328 -0.301 0.000 1.093 116 H CA -1.846 54.053 56.048 -0.249 0.000 1.367 116 H CB 1.231 30.814 29.762 -0.298 0.000 1.455 116 H HN 0.299 nan 8.280 nan 0.000 0.519 117 P HA -0.121 nan 4.420 nan 0.000 0.218 117 P C 0.339 177.612 177.300 -0.045 0.000 1.149 117 P CA 1.539 64.516 63.100 -0.205 0.000 0.817 117 P CB 0.318 31.890 31.700 -0.214 0.000 0.785 118 H N -3.790 115.325 119.070 0.074 0.000 3.064 118 H HA 0.541 5.097 4.556 0.000 0.000 0.232 118 H C -0.953 174.303 175.328 -0.120 0.000 1.308 118 H CA -0.433 55.638 56.048 0.038 0.000 1.010 118 H CB -0.076 29.774 29.762 0.147 0.000 2.408 118 H HN -0.202 nan 8.280 nan 0.000 0.599 119 S N 1.252 116.627 115.700 -0.541 0.000 2.594 119 S HA 0.595 5.065 4.470 0.000 0.000 0.296 119 S C -1.165 172.986 174.600 -0.749 0.000 1.124 119 S CA -0.451 57.450 58.200 -0.499 0.000 1.011 119 S CB 1.108 63.935 63.200 -0.623 0.000 1.016 119 S HN 0.303 nan 8.310 nan 0.000 0.485 120 F N 2.149 122.063 119.950 -0.060 0.000 2.593 120 F HA 0.687 5.214 4.527 0.000 0.000 0.320 120 F C -0.040 175.855 175.800 0.158 0.000 1.060 120 F CA -1.016 57.006 58.000 0.037 0.000 0.940 120 F CB 1.155 40.160 39.000 0.009 0.000 1.268 120 F HN 0.362 nan 8.300 nan 0.000 0.475 121 I N 1.294 122.161 120.570 0.494 0.000 2.730 121 I HA 0.523 4.694 4.170 0.000 0.000 0.298 121 I C -0.906 175.473 176.117 0.436 0.000 1.089 121 I CA -1.141 60.416 61.300 0.428 0.000 1.041 121 I CB 1.955 40.081 38.000 0.210 0.000 1.235 121 I HN 0.667 nan 8.210 nan 0.000 0.423 122 R N 5.172 125.825 120.500 0.254 0.000 2.608 122 R HA 0.148 4.489 4.340 0.000 0.000 0.277 122 R C 0.194 176.496 176.300 0.002 0.000 1.341 122 R CA -0.268 55.791 56.100 -0.069 0.000 1.199 122 R CB -0.142 29.969 30.300 -0.314 0.000 1.156 122 R HN 0.614 nan 8.270 nan 0.000 0.558 123 D N 1.155 121.582 120.400 0.044 0.000 2.344 123 D HA 0.039 4.679 4.640 0.000 0.000 0.242 123 D C -0.679 175.636 176.300 0.026 0.000 1.159 123 D CA -0.038 53.991 54.000 0.048 0.000 0.859 123 D CB 0.161 41.006 40.800 0.075 0.000 0.925 123 D HN 0.291 nan 8.370 nan 0.000 0.510 124 S N -0.893 114.805 115.700 -0.004 0.000 2.735 124 S HA 0.046 4.516 4.470 0.000 0.000 0.279 124 S C -0.874 173.711 174.600 -0.024 0.000 0.989 124 S CA -0.515 57.684 58.200 -0.002 0.000 0.883 124 S CB 1.013 64.228 63.200 0.024 0.000 1.117 124 S HN -0.062 nan 8.310 nan 0.000 0.458 125 E N 1.592 121.785 120.200 -0.013 0.000 2.444 125 E HA 0.146 4.497 4.350 0.000 0.000 0.191 125 E C 0.410 177.012 176.600 0.004 0.000 1.041 125 E CA 0.009 56.402 56.400 -0.013 0.000 0.883 125 E CB 0.303 29.997 29.700 -0.011 0.000 1.024 125 E HN 0.634 nan 8.360 nan 0.000 0.470 126 E N 1.601 121.810 120.200 0.015 0.000 2.373 126 E HA 0.054 4.405 4.350 0.000 0.000 0.267 126 E C -0.319 176.300 176.600 0.032 0.000 1.032 126 E CA -0.049 56.373 56.400 0.036 0.000 0.889 126 E CB 0.610 30.351 29.700 0.067 0.000 0.984 126 E HN -0.247 nan 8.360 nan 0.000 0.425 127 K N 3.416 123.834 120.400 0.029 0.000 2.340 127 K HA 0.404 4.724 4.320 0.000 0.000 0.244 127 K C -0.626 175.989 176.600 0.026 0.000 0.973 127 K CA -1.019 55.255 56.287 -0.021 0.000 0.828 127 K CB 2.004 34.455 32.500 -0.082 0.000 1.226 127 K HN 0.563 nan 8.250 nan 0.000 0.437 128 R N 1.596 122.062 120.500 -0.057 0.000 2.439 128 R HA 0.311 4.651 4.340 0.000 0.000 0.310 128 R C -1.193 175.029 176.300 -0.130 0.000 0.955 128 R CA -0.243 55.818 56.100 -0.064 0.000 0.853 128 R CB 0.568 30.684 30.300 -0.307 0.000 1.171 128 R HN 0.707 nan 8.270 nan 0.000 0.449 129 N N 1.875 120.509 118.700 -0.110 0.000 2.453 129 N HA 0.621 5.362 4.740 0.000 0.000 0.290 129 N C -1.385 174.038 175.510 -0.145 0.000 1.250 129 N CA -0.878 52.093 53.050 -0.131 0.000 0.815 129 N CB 2.451 40.867 38.487 -0.118 0.000 1.381 129 N HN 0.379 nan 8.380 nan 0.000 0.510 130 V N -2.402 117.438 119.914 -0.124 0.000 3.012 130 V HA 0.598 4.718 4.120 0.000 0.000 0.307 130 V C -1.592 174.448 176.094 -0.090 0.000 1.166 130 V CA -0.758 61.471 62.300 -0.119 0.000 0.974 130 V CB 1.850 33.602 31.823 -0.119 0.000 1.040 130 V HN 0.815 nan 8.190 nan 0.000 0.428 131 Q N 2.712 122.466 119.800 -0.078 0.000 2.337 131 Q HA 0.695 5.035 4.340 0.000 0.000 0.264 131 Q C -2.055 173.930 176.000 -0.024 0.000 1.007 131 Q CA -0.514 55.260 55.803 -0.048 0.000 0.727 131 Q CB 2.108 30.816 28.738 -0.051 0.000 1.256 131 Q HN 0.869 nan 8.270 nan 0.000 0.467 132 V N 3.976 123.877 119.914 -0.021 0.000 2.394 132 V HA 0.378 4.498 4.120 0.000 0.000 0.282 132 V C -0.480 175.626 176.094 0.021 0.000 1.031 132 V CA -0.454 61.840 62.300 -0.010 0.000 0.881 132 V CB 1.687 33.481 31.823 -0.047 0.000 0.982 132 V HN 0.771 nan 8.190 nan 0.000 0.451 133 D N 3.944 124.370 120.400 0.043 0.000 2.440 133 D HA 0.348 4.988 4.640 0.000 0.000 0.239 133 D C -0.812 175.492 176.300 0.007 0.000 1.084 133 D CA -0.134 53.904 54.000 0.065 0.000 0.843 133 D CB 2.421 43.305 40.800 0.140 0.000 1.097 133 D HN 0.253 nan 8.370 nan 0.000 0.531 134 V N 3.033 122.908 119.914 -0.065 0.000 2.311 134 V HA 0.238 4.359 4.120 0.000 0.000 0.275 134 V C 0.244 176.299 176.094 -0.065 0.000 1.022 134 V CA -0.630 61.644 62.300 -0.042 0.000 0.830 134 V CB 1.586 33.389 31.823 -0.034 0.000 1.012 134 V HN 0.239 nan 8.190 nan 0.000 0.452 135 V N 4.077 123.983 119.914 -0.013 0.000 2.409 135 V HA 0.320 4.440 4.120 0.000 0.000 0.291 135 V C 0.377 176.487 176.094 0.026 0.000 1.020 135 V CA -0.815 61.487 62.300 0.003 0.000 0.848 135 V CB 1.739 33.577 31.823 0.025 0.000 0.990 135 V HN 0.904 nan 8.190 nan 0.000 0.430 136 E N 3.174 123.401 120.200 0.044 0.000 2.694 136 E HA 0.174 4.524 4.350 0.000 0.000 0.250 136 E C 1.254 177.869 176.600 0.024 0.000 0.963 136 E CA 1.148 57.578 56.400 0.050 0.000 0.949 136 E CB 0.255 30.013 29.700 0.096 0.000 0.911 136 E HN 1.137 nan 8.360 nan 0.000 0.500 137 G N 4.202 113.016 108.800 0.023 0.000 2.179 137 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 137 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 137 G C 0.500 175.411 174.900 0.018 0.000 1.010 137 G CA 0.697 45.806 45.100 0.015 0.000 0.736 137 G HN 0.622 nan 8.290 nan 0.000 0.513 138 K N -0.903 119.513 120.400 0.026 0.000 2.603 138 K HA 0.449 4.769 4.320 0.000 0.000 0.195 138 K C 1.251 177.875 176.600 0.039 0.000 1.213 138 K CA 0.276 56.580 56.287 0.029 0.000 1.084 138 K CB 1.105 33.620 32.500 0.024 0.000 0.981 138 K HN 1.520 nan 8.250 nan 0.000 0.577 139 G N 1.747 110.577 108.800 0.049 0.000 2.642 139 G HA2 -0.268 3.692 3.960 0.000 0.000 0.231 139 G HA3 -0.268 3.692 3.960 0.000 0.000 0.231 139 G C -0.566 174.379 174.900 0.074 0.000 1.338 139 G CA -0.642 44.502 45.100 0.073 0.000 0.883 139 G HN 0.117 nan 8.290 nan 0.000 0.570 140 I N 1.056 121.695 120.570 0.115 0.000 2.418 140 I HA 0.319 4.490 4.170 0.000 0.000 0.287 140 I C -0.929 175.254 176.117 0.110 0.000 1.008 140 I CA -0.680 60.688 61.300 0.114 0.000 1.104 140 I CB 1.906 39.998 38.000 0.154 0.000 1.264 140 I HN 0.324 nan 8.210 nan 0.000 0.438 141 D N 7.627 128.066 120.400 0.066 0.000 2.198 141 D HA 0.523 5.163 4.640 0.000 0.000 0.245 141 D C -0.345 175.996 176.300 0.068 0.000 1.079 141 D CA -0.010 54.015 54.000 0.043 0.000 0.854 141 D CB 2.365 43.185 40.800 0.034 0.000 1.148 141 D HN 0.281 nan 8.370 nan 0.000 0.456 142 I N 1.916 122.548 120.570 0.104 0.000 2.436 142 I HA 0.254 4.424 4.170 0.000 0.000 0.289 142 I C 0.045 176.297 176.117 0.226 0.000 1.010 142 I CA -0.681 60.703 61.300 0.140 0.000 1.098 142 I CB 1.888 39.969 38.000 0.134 0.000 1.266 142 I HN -0.059 nan 8.210 nan 0.000 0.434 143 K N 4.212 124.663 120.400 0.085 0.000 2.394 143 K HA 0.496 4.816 4.320 0.000 0.000 0.260 143 K C -0.841 175.671 176.600 -0.147 0.000 0.967 143 K CA -0.305 55.972 56.287 -0.016 0.000 0.855 143 K CB 1.940 34.399 32.500 -0.068 0.000 1.101 143 K HN 0.539 nan 8.250 nan 0.000 0.433 144 S N 0.935 116.418 115.700 -0.361 0.000 2.608 144 S HA 0.635 5.106 4.470 0.000 0.000 0.291 144 S C -0.681 173.195 174.600 -1.207 0.000 1.146 144 S CA -0.789 57.012 58.200 -0.666 0.000 1.043 144 S CB 1.582 64.475 63.200 -0.511 0.000 1.037 144 S HN 0.718 nan 8.310 nan 0.000 0.520 145 S N 0.390 115.570 115.700 -0.867 0.000 2.615 145 S HA 0.698 5.168 4.470 0.000 0.000 0.268 145 S C -1.871 172.664 174.600 -0.109 0.000 1.146 145 S CA -1.099 56.721 58.200 -0.632 0.000 0.818 145 S CB 0.506 63.498 63.200 -0.348 0.000 1.111 145 S HN 0.913 nan 8.310 nan 0.000 0.465 146 L N -0.452 120.823 121.223 0.087 0.000 2.431 146 L HA 1.013 5.353 4.340 0.000 0.000 0.266 146 L C -0.497 176.426 176.870 0.088 0.000 0.978 146 L CA -0.373 54.596 54.840 0.215 0.000 0.822 146 L CB 1.813 44.107 42.059 0.393 0.000 1.310 146 L HN 1.114 nan 8.230 nan 0.000 0.409 147 S N 0.351 116.088 115.700 0.062 0.000 2.651 147 S HA 0.872 5.342 4.470 0.000 0.000 0.279 147 S C 0.532 175.146 174.600 0.023 0.000 1.148 147 S CA -0.198 58.014 58.200 0.021 0.000 0.837 147 S CB 1.307 64.501 63.200 -0.010 0.000 1.138 147 S HN 2.349 nan 8.310 nan 0.000 0.478 148 G N -0.333 108.471 108.800 0.006 0.000 2.143 148 G HA2 -0.194 3.766 3.960 0.000 0.000 0.248 148 G HA3 -0.194 3.766 3.960 0.000 0.000 0.248 148 G C -0.241 174.660 174.900 0.001 0.000 0.991 148 G CA 0.227 45.328 45.100 0.002 0.000 0.689 148 G HN 1.286 nan 8.290 nan 0.000 0.522 149 L N 2.594 123.816 121.223 -0.002 0.000 2.312 149 L HA 0.627 4.967 4.340 0.000 0.000 0.287 149 L C 0.384 177.214 176.870 -0.067 0.000 1.091 149 L CA -0.142 54.685 54.840 -0.021 0.000 0.846 149 L CB 0.291 42.341 42.059 -0.015 0.000 1.219 149 L HN 0.083 nan 8.230 nan 0.000 0.439 150 T N 5.618 120.135 114.554 -0.061 0.000 2.733 150 T HA 0.579 4.929 4.350 0.000 0.000 0.294 150 T C -0.169 174.463 174.700 -0.113 0.000 0.956 150 T CA -0.249 61.803 62.100 -0.080 0.000 0.987 150 T CB 0.829 69.674 68.868 -0.038 0.000 0.920 150 T HN 0.533 nan 8.240 nan 0.000 0.470 151 V N 2.654 122.446 119.914 -0.203 0.000 3.074 151 V HA 0.917 5.037 4.120 0.000 0.000 0.314 151 V C -1.092 174.932 176.094 -0.116 0.000 1.117 151 V CA -1.166 60.999 62.300 -0.226 0.000 1.014 151 V CB 2.175 33.677 31.823 -0.536 0.000 1.057 151 V HN 0.814 nan 8.190 nan 0.000 0.438 152 L N 2.261 123.522 121.223 0.063 0.000 2.513 152 L HA 0.724 5.064 4.340 0.000 0.000 0.261 152 L C -1.160 175.805 176.870 0.158 0.000 0.945 152 L CA -0.633 54.267 54.840 0.100 0.000 0.848 152 L CB 2.114 44.127 42.059 -0.078 0.000 1.334 152 L HN 1.062 nan 8.230 nan 0.000 0.407 153 K N 1.493 121.940 120.400 0.078 0.000 2.463 153 K HA 0.407 4.727 4.320 0.000 0.000 0.255 153 K C 0.061 176.585 176.600 -0.127 0.000 0.942 153 K CA -0.292 55.959 56.287 -0.061 0.000 0.814 153 K CB 1.874 34.225 32.500 -0.248 0.000 1.122 153 K HN 0.548 nan 8.250 nan 0.000 0.425 154 S N 1.339 116.968 115.700 -0.120 0.000 2.555 154 S HA -0.060 4.410 4.470 0.000 0.000 0.230 154 S C 0.749 175.285 174.600 -0.105 0.000 0.978 154 S CA 0.715 58.829 58.200 -0.143 0.000 0.934 154 S CB -0.224 62.911 63.200 -0.108 0.000 0.766 154 S HN 0.816 nan 8.310 nan 0.000 0.533 155 T N 0.139 114.642 114.554 -0.085 0.000 2.653 155 T HA 0.415 4.766 4.350 0.000 0.000 0.306 155 T C -1.479 173.186 174.700 -0.057 0.000 1.426 155 T CA -0.435 61.639 62.100 -0.043 0.000 1.008 155 T CB 0.273 69.135 68.868 -0.010 0.000 1.692 155 T HN 0.005 nan 8.240 nan 0.000 0.483 156 N N 0.244 118.935 118.700 -0.015 0.000 2.758 156 N HA -0.116 4.624 4.740 0.000 0.000 0.248 156 N C -1.191 174.293 175.510 -0.043 0.000 1.076 156 N CA 1.398 54.436 53.050 -0.021 0.000 0.696 156 N CB -1.242 37.210 38.487 -0.058 0.000 0.979 156 N HN 0.636 nan 8.380 nan 0.000 0.550 157 S N -0.378 115.319 115.700 -0.004 0.000 2.614 157 S HA 0.636 5.106 4.470 0.000 0.000 0.275 157 S C -0.998 173.646 174.600 0.072 0.000 1.161 157 S CA -0.651 57.545 58.200 -0.006 0.000 0.969 157 S CB 0.947 64.114 63.200 -0.055 0.000 1.059 157 S HN 0.245 nan 8.310 nan 0.000 0.482 158 Q N 2.366 122.223 119.800 0.095 0.000 2.496 158 Q HA 0.751 5.091 4.340 0.000 0.000 0.286 158 Q C -1.657 174.433 176.000 0.150 0.000 1.103 158 Q CA -0.923 54.966 55.803 0.143 0.000 0.813 158 Q CB 1.955 30.832 28.738 0.232 0.000 1.444 158 Q HN 0.521 nan 8.270 nan 0.000 0.443 159 F N 2.438 122.326 119.950 -0.102 0.000 3.152 159 F HA 0.496 5.023 4.527 0.000 0.000 0.367 159 F C -2.144 173.612 175.800 -0.074 0.000 1.272 159 F CA -0.565 57.363 58.000 -0.119 0.000 1.172 159 F CB 0.981 39.993 39.000 0.020 0.000 1.552 159 F HN 0.690 nan 8.300 nan 0.000 0.616 160 W N 3.142 124.102 121.300 -0.568 0.000 3.137 160 W HA 0.600 5.260 4.660 0.000 0.000 0.324 160 W C 0.271 176.417 176.519 -0.622 0.000 1.253 160 W CA -1.385 55.475 57.345 -0.807 0.000 1.183 160 W CB 1.155 29.971 29.460 -1.074 0.000 1.424 160 W HN 1.166 nan 8.180 nan 0.000 0.566 161 G N 0.954 109.543 108.800 -0.352 0.000 2.141 161 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 161 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 161 G C -0.341 174.364 174.900 -0.325 0.000 0.982 161 G CA 0.153 45.136 45.100 -0.195 0.000 0.662 161 G HN 0.956 nan 8.290 nan 0.000 0.527 162 F N -0.450 119.299 119.950 -0.334 0.000 2.380 162 F HA 0.750 5.277 4.527 0.000 0.000 0.325 162 F C 0.934 176.661 175.800 -0.122 0.000 1.136 162 F CA -1.631 56.205 58.000 -0.273 0.000 1.171 162 F CB 0.633 39.373 39.000 -0.433 0.000 1.230 162 F HN 0.100 nan 8.300 nan 0.000 0.554 163 L N 2.680 124.036 121.223 0.221 0.000 2.593 163 L HA 0.112 4.452 4.340 0.000 0.000 0.287 163 L C -0.248 176.756 176.870 0.224 0.000 1.243 163 L CA 0.497 55.431 54.840 0.156 0.000 0.890 163 L CB 0.176 42.311 42.059 0.126 0.000 1.134 163 L HN 0.745 nan 8.230 nan 0.000 0.502 164 R N 3.761 124.334 120.500 0.123 0.000 2.483 164 R HA 0.372 4.712 4.340 0.000 0.000 0.303 164 R C -1.352 175.007 176.300 0.099 0.000 0.987 164 R CA -0.754 55.422 56.100 0.126 0.000 0.881 164 R CB 1.551 31.882 30.300 0.052 0.000 1.177 164 R HN 0.724 nan 8.270 nan 0.000 0.451 165 D N 0.477 120.950 120.400 0.122 0.000 3.076 165 D HA -0.020 4.620 4.640 0.000 0.000 0.301 165 D C 0.634 176.974 176.300 0.066 0.000 1.260 165 D CA -0.643 53.419 54.000 0.102 0.000 1.027 165 D CB 0.102 40.990 40.800 0.148 0.000 1.370 165 D HN 0.335 nan 8.370 nan 0.000 0.602 166 E N -0.575 119.624 120.200 -0.001 0.000 2.516 166 E HA -0.130 4.220 4.350 0.000 0.000 0.199 166 E C 0.322 176.754 176.600 -0.280 0.000 1.069 166 E CA 0.770 57.072 56.400 -0.163 0.000 0.876 166 E CB -0.453 29.088 29.700 -0.265 0.000 0.843 166 E HN 0.563 nan 8.360 nan 0.000 0.530 167 Y N 0.828 121.145 120.300 0.030 0.000 2.467 167 Y HA 0.234 4.784 4.550 0.000 0.000 0.250 167 Y C 0.537 176.456 175.900 0.031 0.000 1.155 167 Y CA -0.009 58.106 58.100 0.026 0.000 1.249 167 Y CB 0.938 39.411 38.460 0.022 0.000 1.146 167 Y HN -0.154 nan 8.280 nan 0.000 0.524 168 T N 0.079 114.728 114.554 0.158 0.000 2.799 168 T HA 0.279 4.629 4.350 0.000 0.000 0.286 168 T C 1.059 175.821 174.700 0.102 0.000 0.973 168 T CA 0.096 62.280 62.100 0.140 0.000 1.035 168 T CB 1.318 70.298 68.868 0.187 0.000 0.932 168 T HN 0.352 nan 8.240 nan 0.000 0.469 169 T N 0.249 114.857 114.554 0.090 0.000 3.009 169 T HA 0.224 4.574 4.350 0.000 0.000 0.267 169 T C 0.398 175.144 174.700 0.077 0.000 0.942 169 T CA -0.417 61.722 62.100 0.066 0.000 0.883 169 T CB -0.045 68.844 68.868 0.035 0.000 1.192 169 T HN 0.284 nan 8.240 nan 0.000 0.524 170 L N 3.130 124.414 121.223 0.101 0.000 2.462 170 L HA 0.386 4.727 4.340 0.000 0.000 0.272 170 L C -0.058 176.966 176.870 0.256 0.000 1.166 170 L CA 0.105 55.020 54.840 0.124 0.000 0.880 170 L CB 0.212 42.294 42.059 0.040 0.000 1.142 170 L HN 0.130 nan 8.230 nan 0.000 0.473 171 K N 4.500 125.012 120.400 0.186 0.000 2.174 171 K HA 0.258 4.578 4.320 0.000 0.000 0.275 171 K C -0.194 176.530 176.600 0.208 0.000 1.015 171 K CA -0.533 55.857 56.287 0.172 0.000 0.933 171 K CB 0.783 33.353 32.500 0.118 0.000 1.025 171 K HN 0.598 nan 8.250 nan 0.000 0.463 172 E N 0.843 121.093 120.200 0.083 0.000 2.418 172 E HA 0.017 4.367 4.350 0.000 0.000 0.261 172 E C -0.254 176.309 176.600 -0.063 0.000 1.070 172 E CA 0.386 56.731 56.400 -0.092 0.000 0.931 172 E CB 0.970 30.464 29.700 -0.342 0.000 0.954 172 E HN 0.333 nan 8.360 nan 0.000 0.439 173 T N 1.283 115.719 114.554 -0.197 0.000 2.923 173 T HA 0.263 4.613 4.350 0.000 0.000 0.311 173 T C -0.910 173.716 174.700 -0.123 0.000 1.183 173 T CA -0.641 61.461 62.100 0.004 0.000 1.020 173 T CB 0.614 69.586 68.868 0.173 0.000 1.165 173 T HN 0.548 nan 8.240 nan 0.000 0.482 174 W N 2.067 123.488 121.300 0.202 0.000 3.005 174 W HA 0.308 4.968 4.660 0.000 0.000 0.374 174 W C 0.026 176.636 176.519 0.152 0.000 1.076 174 W CA -0.295 57.168 57.345 0.196 0.000 1.794 174 W CB 0.515 30.009 29.460 0.056 0.000 1.113 174 W HN 0.658 nan 8.180 nan 0.000 0.584 175 D N 0.815 121.391 120.400 0.295 0.000 2.419 175 D HA 0.198 4.839 4.640 0.000 0.000 0.219 175 D C -0.562 175.841 176.300 0.171 0.000 1.349 175 D CA -0.070 54.050 54.000 0.201 0.000 0.964 175 D CB 0.794 41.705 40.800 0.185 0.000 1.463 175 D HN 0.022 nan 8.370 nan 0.000 0.573 176 R N 1.879 122.450 120.500 0.119 0.000 2.795 176 R HA 0.700 5.040 4.340 0.000 0.000 0.268 176 R C -0.840 175.460 176.300 -0.001 0.000 1.041 176 R CA -1.018 55.141 56.100 0.098 0.000 0.927 176 R CB 0.690 31.076 30.300 0.143 0.000 1.235 176 R HN 0.144 nan 8.270 nan 0.000 0.463 177 I N 1.105 121.636 120.570 -0.066 0.000 2.581 177 I HA 0.255 4.425 4.170 0.000 0.000 0.288 177 I C -0.616 175.444 176.117 -0.096 0.000 1.047 177 I CA -0.787 60.409 61.300 -0.173 0.000 1.374 177 I CB 1.320 39.092 38.000 -0.380 0.000 1.423 177 I HN 0.422 nan 8.210 nan 0.000 0.549 178 L N 5.990 127.155 121.223 -0.098 0.000 2.415 178 L HA 0.533 4.873 4.340 0.000 0.000 0.268 178 L C -0.666 176.249 176.870 0.075 0.000 0.984 178 L CA 0.303 55.134 54.840 -0.015 0.000 0.853 178 L CB 1.439 43.484 42.059 -0.024 0.000 1.215 178 L HN 0.568 nan 8.230 nan 0.000 0.419 179 S N 3.289 118.999 115.700 0.016 0.000 2.526 179 S HA 0.924 5.394 4.470 0.000 0.000 0.293 179 S C -0.722 173.870 174.600 -0.014 0.000 1.092 179 S CA -0.051 58.158 58.200 0.015 0.000 0.980 179 S CB 1.557 64.737 63.200 -0.032 0.000 1.048 179 S HN 0.887 nan 8.310 nan 0.000 0.483 180 T N 2.010 116.523 114.554 -0.068 0.000 2.733 180 T HA 0.396 4.746 4.350 0.000 0.000 0.312 180 T C -2.441 172.189 174.700 -0.116 0.000 1.590 180 T CA -0.621 61.425 62.100 -0.090 0.000 1.005 180 T CB 1.349 70.165 68.868 -0.086 0.000 1.528 180 T HN 0.595 nan 8.240 nan 0.000 0.496 181 D N 1.545 121.898 120.400 -0.078 0.000 2.192 181 D HA 0.545 5.185 4.640 0.000 0.000 0.246 181 D C -0.414 175.855 176.300 -0.051 0.000 1.042 181 D CA -0.122 53.839 54.000 -0.065 0.000 0.847 181 D CB 1.986 42.763 40.800 -0.037 0.000 1.186 181 D HN 0.315 nan 8.370 nan 0.000 0.461 182 V N 1.965 121.851 119.914 -0.046 0.000 2.394 182 V HA 0.241 4.361 4.120 0.000 0.000 0.282 182 V C -0.191 175.917 176.094 0.023 0.000 1.031 182 V CA -0.522 61.783 62.300 0.009 0.000 0.881 182 V CB 1.605 33.437 31.823 0.014 0.000 0.982 182 V HN 0.451 nan 8.190 nan 0.000 0.451 183 D N 3.610 124.029 120.400 0.033 0.000 2.420 183 D HA 0.647 5.287 4.640 0.000 0.000 0.255 183 D C -0.347 175.889 176.300 -0.106 0.000 1.185 183 D CA 0.028 54.017 54.000 -0.018 0.000 0.904 183 D CB 1.171 41.961 40.800 -0.017 0.000 1.102 183 D HN 0.801 nan 8.370 nan 0.000 0.534 184 A N 2.600 125.318 122.820 -0.169 0.000 2.318 184 A HA 0.760 5.080 4.320 0.000 0.000 0.324 184 A C -0.324 177.168 177.584 -0.153 0.000 1.170 184 A CA -0.493 51.300 52.037 -0.407 0.000 0.810 184 A CB 1.508 20.151 19.000 -0.595 0.000 1.198 184 A HN 0.394 nan 8.150 nan 0.000 0.484 185 T N 2.326 116.778 114.554 -0.170 0.000 2.881 185 T HA 0.592 4.942 4.350 0.000 0.000 0.290 185 T C -1.095 173.600 174.700 -0.009 0.000 1.000 185 T CA -0.095 61.887 62.100 -0.197 0.000 0.978 185 T CB 0.691 69.438 68.868 -0.201 0.000 0.997 185 T HN 0.758 nan 8.240 nan 0.000 0.443 186 W N 2.265 123.481 121.300 -0.140 0.000 2.587 186 W HA 0.732 5.392 4.660 0.000 0.000 0.324 186 W C -0.451 175.933 176.519 -0.225 0.000 1.040 186 W CA -1.192 56.020 57.345 -0.222 0.000 1.222 186 W CB 0.818 30.087 29.460 -0.318 0.000 1.381 186 W HN 0.567 nan 8.180 nan 0.000 0.483 187 Q N 3.309 123.059 119.800 -0.084 0.000 2.340 187 Q HA 0.340 4.680 4.340 0.000 0.000 0.259 187 Q C -1.022 174.924 176.000 -0.090 0.000 0.964 187 Q CA -0.529 55.233 55.803 -0.067 0.000 0.900 187 Q CB 0.879 29.598 28.738 -0.033 0.000 1.228 187 Q HN 0.625 nan 8.270 nan 0.000 0.449 188 W N 3.363 124.676 121.300 0.022 0.000 2.161 188 W HA 0.190 4.850 4.660 0.000 0.000 0.344 188 W C 0.485 176.864 176.519 -0.234 0.000 1.262 188 W CA -0.399 56.917 57.345 -0.049 0.000 1.270 188 W CB 0.490 29.952 29.460 0.003 0.000 1.126 188 W HN 0.480 nan 8.180 nan 0.000 0.598 189 K N 3.361 123.729 120.400 -0.054 0.000 2.355 189 K HA -0.058 4.262 4.320 0.000 0.000 0.270 189 K C 0.385 176.733 176.600 -0.420 0.000 1.003 189 K CA -0.496 55.690 56.287 -0.168 0.000 0.957 189 K CB 0.433 32.878 32.500 -0.092 0.000 0.939 189 K HN 0.566 nan 8.250 nan 0.000 0.482 190 N N 3.345 121.906 118.700 -0.232 0.000 2.365 190 N HA -0.079 4.662 4.740 0.000 0.000 0.265 190 N C -1.191 174.216 175.510 -0.171 0.000 1.288 190 N CA 0.244 53.176 53.050 -0.196 0.000 0.869 190 N CB 0.058 38.514 38.487 -0.052 0.000 1.071 190 N HN 0.293 nan 8.380 nan 0.000 0.480 191 F N 1.311 121.318 119.950 0.096 0.000 2.385 191 F HA 0.149 4.676 4.527 0.000 0.000 0.336 191 F C 1.978 177.818 175.800 0.067 0.000 1.100 191 F CA -0.924 57.132 58.000 0.094 0.000 1.116 191 F CB 1.302 40.362 39.000 0.101 0.000 1.166 191 F HN 0.498 nan 8.300 nan 0.000 0.511 192 S N 0.632 116.497 115.700 0.275 0.000 2.383 192 S HA 0.324 4.794 4.470 0.000 0.000 0.227 192 S C 0.874 175.545 174.600 0.119 0.000 1.026 192 S CA 0.651 58.943 58.200 0.153 0.000 0.981 192 S CB -0.420 62.853 63.200 0.121 0.000 0.818 192 S HN 0.956 nan 8.310 nan 0.000 0.472 193 G N -0.694 108.179 108.800 0.122 0.000 2.430 193 G HA2 0.466 4.426 3.960 0.000 0.000 0.300 193 G HA3 0.466 4.426 3.960 0.000 0.000 0.300 193 G C -0.060 174.859 174.900 0.032 0.000 1.330 193 G CA -0.376 44.764 45.100 0.067 0.000 0.813 193 G HN 0.122 nan 8.290 nan 0.000 0.487 194 L N -0.009 121.215 121.223 0.002 0.000 2.051 194 L HA -0.190 4.150 4.340 0.000 0.000 0.214 194 L C 3.007 179.846 176.870 -0.051 0.000 1.076 194 L CA 2.341 57.163 54.840 -0.030 0.000 0.758 194 L CB -0.173 41.866 42.059 -0.034 0.000 0.890 194 L HN 0.793 nan 8.230 nan 0.000 0.433 195 Q N -0.289 119.488 119.800 -0.040 0.000 2.030 195 Q HA -0.311 4.029 4.340 0.000 0.000 0.204 195 Q C 2.061 178.008 176.000 -0.088 0.000 0.986 195 Q CA 2.284 58.054 55.803 -0.054 0.000 0.843 195 Q CB -0.069 28.647 28.738 -0.036 0.000 0.904 195 Q HN 0.521 nan 8.270 nan 0.000 0.420 196 E N -0.716 119.442 120.200 -0.070 0.000 2.110 196 E HA -0.166 4.184 4.350 0.000 0.000 0.193 196 E C 1.977 178.423 176.600 -0.256 0.000 0.988 196 E CA 1.185 57.523 56.400 -0.103 0.000 0.804 196 E CB 0.148 29.876 29.700 0.046 0.000 0.745 196 E HN 0.194 nan 8.360 nan 0.000 0.458 197 V N 0.894 120.624 119.914 -0.308 0.000 2.343 197 V HA -0.236 3.884 4.120 0.000 0.000 0.247 197 V C 2.446 178.434 176.094 -0.176 0.000 1.051 197 V CA 1.883 63.935 62.300 -0.414 0.000 1.036 197 V CB -0.482 31.186 31.823 -0.259 0.000 0.654 197 V HN 0.252 nan 8.190 nan 0.000 0.451 198 R N 0.434 120.855 120.500 -0.131 0.000 2.152 198 R HA -0.143 4.197 4.340 0.000 0.000 0.232 198 R C 2.487 178.710 176.300 -0.128 0.000 1.117 198 R CA 1.615 57.663 56.100 -0.087 0.000 0.981 198 R CB -0.308 29.947 30.300 -0.076 0.000 0.870 198 R HN 0.700 nan 8.270 nan 0.000 0.451 199 S N -1.340 114.227 115.700 -0.221 0.000 2.489 199 S HA -0.081 4.389 4.470 0.000 0.000 0.228 199 S C 1.018 175.363 174.600 -0.426 0.000 0.995 199 S CA 0.725 58.734 58.200 -0.317 0.000 0.934 199 S CB -0.049 62.917 63.200 -0.391 0.000 0.771 199 S HN 0.462 nan 8.310 nan 0.000 0.522 200 H N -0.379 118.535 119.070 -0.259 0.000 2.672 200 H HA 0.439 4.995 4.556 0.000 0.000 0.277 200 H C 1.550 176.557 175.328 -0.534 0.000 1.074 200 H CA 0.036 55.855 56.048 -0.382 0.000 1.173 200 H CB 0.497 29.948 29.762 -0.518 0.000 1.558 200 H HN 0.149 nan 8.280 nan 0.000 0.539 201 V N 1.825 121.639 119.914 -0.166 0.000 2.250 201 V HA -0.259 3.861 4.120 0.000 0.000 0.253 201 V C -0.550 175.517 176.094 -0.046 0.000 1.065 201 V CA 2.236 64.540 62.300 0.006 0.000 1.039 201 V CB -0.845 31.024 31.823 0.077 0.000 0.647 201 V HN 0.395 nan 8.190 nan 0.000 0.446 202 P HA -0.142 nan 4.420 nan 0.000 0.223 202 P C 1.352 178.648 177.300 -0.006 0.000 1.144 202 P CA 1.330 64.428 63.100 -0.003 0.000 0.783 202 P CB -0.106 31.591 31.700 -0.005 0.000 0.771 203 K N -2.348 117.965 120.400 -0.145 0.000 2.305 203 K HA 0.036 4.356 4.320 0.000 0.000 0.199 203 K C 1.587 178.229 176.600 0.070 0.000 1.047 203 K CA 0.781 57.028 56.287 -0.067 0.000 0.976 203 K CB -0.319 32.121 32.500 -0.101 0.000 0.765 203 K HN 0.148 nan 8.250 nan 0.000 0.474 204 F N 2.282 122.328 119.950 0.160 0.000 2.084 204 F HA -0.141 4.386 4.527 0.000 0.000 0.296 204 F C 1.934 177.957 175.800 0.371 0.000 1.111 204 F CA 1.215 59.361 58.000 0.243 0.000 1.224 204 F CB -0.670 38.354 39.000 0.040 0.000 0.991 204 F HN -0.031 nan 8.300 nan 0.000 0.471 205 D N -0.107 120.556 120.400 0.438 0.000 2.178 205 D HA -0.075 4.565 4.640 0.000 0.000 0.202 205 D C 2.280 178.845 176.300 0.441 0.000 0.974 205 D CA 1.284 55.524 54.000 0.399 0.000 0.841 205 D CB -0.502 40.453 40.800 0.258 0.000 0.953 205 D HN 0.194 nan 8.370 nan 0.000 0.478 206 A N 0.007 123.014 122.820 0.312 0.000 1.873 206 A HA -0.128 4.192 4.320 0.000 0.000 0.215 206 A C 2.316 180.015 177.584 0.192 0.000 1.186 206 A CA 1.882 54.049 52.037 0.217 0.000 0.616 206 A CB -0.903 18.182 19.000 0.142 0.000 0.823 206 A HN 0.194 nan 8.150 nan 0.000 0.442 207 T N -1.422 113.290 114.554 0.263 0.000 2.833 207 T HA -0.199 4.151 4.350 0.000 0.000 0.269 207 T C 1.459 176.157 174.700 -0.003 0.000 1.054 207 T CA 1.532 63.702 62.100 0.117 0.000 1.135 207 T CB -0.330 68.719 68.868 0.301 0.000 0.869 207 T HN 0.757 nan 8.240 nan 0.000 0.466 208 W N 2.128 123.542 121.300 0.189 0.000 2.379 208 W HA 0.029 4.689 4.660 0.000 0.000 0.307 208 W C 2.502 179.056 176.519 0.059 0.000 1.200 208 W CA 0.942 58.435 57.345 0.246 0.000 1.297 208 W CB -0.627 29.093 29.460 0.433 0.000 1.140 208 W HN 0.199 nan 8.180 nan 0.000 0.507 209 A N -0.054 122.725 122.820 -0.067 0.000 1.933 209 A HA -0.190 4.130 4.320 0.000 0.000 0.218 209 A C 1.927 179.296 177.584 -0.357 0.000 1.175 209 A CA 2.442 54.245 52.037 -0.390 0.000 0.628 209 A CB -1.388 17.607 19.000 -0.008 0.000 0.814 209 A HN 0.337 nan 8.150 nan 0.000 0.444 210 T N 0.063 114.474 114.554 -0.239 0.000 2.737 210 T HA 0.003 4.353 4.350 0.000 0.000 0.265 210 T C 2.243 176.746 174.700 -0.328 0.000 1.038 210 T CA 1.553 63.510 62.100 -0.238 0.000 1.144 210 T CB -0.431 68.320 68.868 -0.195 0.000 0.866 210 T HN 0.600 nan 8.240 nan 0.000 0.434 211 A N 1.490 124.014 122.820 -0.494 0.000 1.940 211 A HA -0.133 4.187 4.320 0.000 0.000 0.219 211 A C 2.267 179.643 177.584 -0.347 0.000 1.176 211 A CA 1.916 53.630 52.037 -0.539 0.000 0.631 211 A CB -0.555 17.808 19.000 -1.062 0.000 0.814 211 A HN 0.431 nan 8.150 nan 0.000 0.446 212 R N -0.146 120.085 120.500 -0.449 0.000 2.062 212 R HA -0.168 4.172 4.340 0.000 0.000 0.231 212 R C 2.326 178.486 176.300 -0.233 0.000 1.136 212 R CA 1.726 57.602 56.100 -0.373 0.000 0.948 212 R CB -0.354 29.558 30.300 -0.647 0.000 0.845 212 R HN 0.730 nan 8.270 nan 0.000 0.430 213 E N 0.032 120.088 120.200 -0.239 0.000 2.110 213 E HA -0.161 4.189 4.350 0.000 0.000 0.193 213 E C 1.785 178.326 176.600 -0.099 0.000 0.988 213 E CA 1.538 57.850 56.400 -0.146 0.000 0.804 213 E CB 0.021 29.641 29.700 -0.134 0.000 0.745 213 E HN 0.258 nan 8.360 nan 0.000 0.458 214 V N 1.204 121.051 119.914 -0.112 0.000 2.358 214 V HA -0.219 3.901 4.120 0.000 0.000 0.246 214 V C 2.395 178.469 176.094 -0.033 0.000 1.047 214 V CA 2.140 64.396 62.300 -0.074 0.000 1.035 214 V CB -0.625 31.142 31.823 -0.092 0.000 0.658 214 V HN 0.406 nan 8.190 nan 0.000 0.452 215 T N 0.290 114.835 114.554 -0.016 0.000 2.708 215 T HA -0.150 4.200 4.350 0.000 0.000 0.266 215 T C 1.872 176.595 174.700 0.037 0.000 1.037 215 T CA 1.356 63.477 62.100 0.036 0.000 1.146 215 T CB -0.302 68.615 68.868 0.083 0.000 0.865 215 T HN 0.145 nan 8.240 nan 0.000 0.435 216 L N 1.131 122.357 121.223 0.006 0.000 2.017 216 L HA 0.016 4.357 4.340 0.000 0.000 0.208 216 L C 2.413 179.332 176.870 0.081 0.000 1.073 216 L CA 1.682 56.543 54.840 0.035 0.000 0.745 216 L CB -0.851 41.203 42.059 -0.007 0.000 0.894 216 L HN 0.187 nan 8.230 nan 0.000 0.432 217 K N -1.201 119.217 120.400 0.030 0.000 1.985 217 K HA -0.165 4.156 4.320 0.000 0.000 0.210 217 K C 1.988 178.606 176.600 0.029 0.000 1.047 217 K CA 1.961 58.260 56.287 0.021 0.000 0.932 217 K CB -0.175 32.320 32.500 -0.009 0.000 0.716 217 K HN 0.253 nan 8.250 nan 0.000 0.439 218 T N 1.020 115.587 114.554 0.022 0.000 2.665 218 T HA -0.212 4.138 4.350 0.000 0.000 0.268 218 T C 1.456 176.177 174.700 0.035 0.000 1.035 218 T CA 1.763 63.870 62.100 0.010 0.000 1.151 218 T CB -0.462 68.398 68.868 -0.013 0.000 0.862 218 T HN 0.308 nan 8.240 nan 0.000 0.438 219 F N 2.088 122.001 119.950 -0.063 0.000 2.095 219 F HA -0.050 4.477 4.527 0.000 0.000 0.298 219 F C 2.454 178.227 175.800 -0.046 0.000 1.104 219 F CA 1.196 59.160 58.000 -0.059 0.000 1.232 219 F CB -0.681 38.287 39.000 -0.054 0.000 0.987 219 F HN 0.145 nan 8.300 nan 0.000 0.475 220 A N -0.258 122.573 122.820 0.019 0.000 1.930 220 A HA -0.160 4.160 4.320 0.000 0.000 0.217 220 A C 2.071 179.584 177.584 -0.118 0.000 1.175 220 A CA 1.900 53.893 52.037 -0.074 0.000 0.627 220 A CB -0.710 18.316 19.000 0.043 0.000 0.815 220 A HN 0.583 nan 8.150 nan 0.000 0.443 221 E N -0.600 119.555 120.200 -0.075 0.000 2.276 221 E HA -0.000 4.350 4.350 0.000 0.000 0.193 221 E C -0.187 176.370 176.600 -0.073 0.000 0.983 221 E CA 0.004 56.367 56.400 -0.062 0.000 0.861 221 E CB 0.085 29.765 29.700 -0.033 0.000 0.817 221 E HN 0.509 nan 8.360 nan 0.000 0.485 222 D N 1.188 121.533 120.400 -0.091 0.000 2.383 222 D HA -0.018 4.622 4.640 0.000 0.000 0.252 222 D C -0.463 175.778 176.300 -0.098 0.000 1.166 222 D CA 0.163 54.115 54.000 -0.079 0.000 0.879 222 D CB 0.425 41.182 40.800 -0.071 0.000 1.164 222 D HN -0.121 nan 8.370 nan 0.000 0.462 223 N N 2.825 121.495 118.700 -0.049 0.000 3.044 223 N HA 0.115 4.855 4.740 0.000 0.000 0.254 223 N C -1.478 174.035 175.510 0.006 0.000 1.253 223 N CA -0.263 52.772 53.050 -0.026 0.000 0.944 223 N CB 0.309 38.800 38.487 0.007 0.000 1.217 223 N HN 0.155 nan 8.380 nan 0.000 0.498 224 S N 0.211 115.899 115.700 -0.021 0.000 2.638 224 S HA 0.717 5.187 4.470 0.000 0.000 0.298 224 S C 0.493 175.086 174.600 -0.013 0.000 1.111 224 S CA -0.532 57.661 58.200 -0.012 0.000 1.027 224 S CB 1.222 64.403 63.200 -0.033 0.000 1.064 224 S HN 0.460 nan 8.310 nan 0.000 0.525 225 A N 2.076 124.867 122.820 -0.049 0.000 2.507 225 A HA 0.552 4.872 4.320 0.000 0.000 0.270 225 A C 0.299 177.857 177.584 -0.043 0.000 1.318 225 A CA -0.171 51.802 52.037 -0.107 0.000 0.924 225 A CB -0.198 18.524 19.000 -0.464 0.000 1.061 225 A HN 0.491 nan 8.150 nan 0.000 0.516 226 S N -1.103 114.573 115.700 -0.040 0.000 2.706 226 S HA 0.304 4.774 4.470 0.000 0.000 0.270 226 S C 0.746 175.313 174.600 -0.054 0.000 1.163 226 S CA -0.418 57.763 58.200 -0.031 0.000 1.042 226 S CB 1.260 64.433 63.200 -0.045 0.000 1.079 226 S HN 0.106 nan 8.310 nan 0.000 0.474 227 V N 4.952 124.815 119.914 -0.085 0.000 2.490 227 V HA -0.163 3.957 4.120 0.000 0.000 0.250 227 V C 2.288 178.353 176.094 -0.048 0.000 1.061 227 V CA 1.948 64.207 62.300 -0.068 0.000 1.064 227 V CB -0.461 31.308 31.823 -0.091 0.000 0.670 227 V HN 0.759 nan 8.190 nan 0.000 0.461 228 Q N 0.134 119.908 119.800 -0.043 0.000 2.061 228 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 228 Q C 2.364 178.361 176.000 -0.006 0.000 0.984 228 Q CA 2.126 57.917 55.803 -0.020 0.000 0.846 228 Q CB -0.669 28.056 28.738 -0.021 0.000 0.902 228 Q HN 0.651 nan 8.270 nan 0.000 0.421 229 A N -0.235 122.571 122.820 -0.024 0.000 1.933 229 A HA -0.193 4.127 4.320 0.000 0.000 0.218 229 A C 2.229 179.824 177.584 0.018 0.000 1.175 229 A CA 1.919 53.949 52.037 -0.012 0.000 0.628 229 A CB -0.905 18.073 19.000 -0.037 0.000 0.814 229 A HN 0.391 nan 8.150 nan 0.000 0.444 230 T N 1.001 115.544 114.554 -0.018 0.000 2.737 230 T HA -0.166 4.185 4.350 0.000 0.000 0.265 230 T C 2.001 176.649 174.700 -0.087 0.000 1.038 230 T CA 1.891 63.969 62.100 -0.036 0.000 1.144 230 T CB -0.435 68.411 68.868 -0.036 0.000 0.866 230 T HN 0.725 nan 8.240 nan 0.000 0.434 231 M N -0.231 119.293 119.600 -0.127 0.000 2.296 231 M HA 0.003 4.483 4.480 0.000 0.000 0.265 231 M C 2.217 178.392 176.300 -0.209 0.000 1.064 231 M CA 1.621 56.729 55.300 -0.319 0.000 1.109 231 M CB -0.891 31.532 32.600 -0.296 0.000 1.396 231 M HN 0.187 nan 8.290 nan 0.000 0.430 232 Y N 1.913 122.127 120.300 -0.144 0.000 2.200 232 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 232 Y C 2.201 178.054 175.900 -0.077 0.000 1.137 232 Y CA 1.720 59.773 58.100 -0.078 0.000 1.163 232 Y CB -0.082 38.349 38.460 -0.047 0.000 0.988 232 Y HN 0.159 nan 8.280 nan 0.000 0.518 233 K N -0.292 120.131 120.400 0.040 0.000 2.063 233 K HA -0.215 4.105 4.320 0.000 0.000 0.208 233 K C 2.044 178.572 176.600 -0.119 0.000 1.048 233 K CA 2.060 58.330 56.287 -0.028 0.000 0.928 233 K CB -0.244 32.257 32.500 0.001 0.000 0.713 233 K HN 0.429 nan 8.250 nan 0.000 0.442 234 M N 0.225 119.726 119.600 -0.165 0.000 2.086 234 M HA -0.153 4.327 4.480 0.000 0.000 0.261 234 M C 2.511 178.762 176.300 -0.082 0.000 1.067 234 M CA 1.662 56.868 55.300 -0.156 0.000 1.116 234 M CB -0.482 31.917 32.600 -0.334 0.000 1.348 234 M HN 0.184 nan 8.290 nan 0.000 0.407 235 A N 0.313 123.076 122.820 -0.094 0.000 1.908 235 A HA -0.188 4.132 4.320 0.000 0.000 0.218 235 A C 1.976 179.457 177.584 -0.172 0.000 1.181 235 A CA 1.776 53.788 52.037 -0.042 0.000 0.627 235 A CB -0.768 18.194 19.000 -0.063 0.000 0.818 235 A HN 0.521 nan 8.150 nan 0.000 0.445 236 E N -0.505 119.519 120.200 -0.293 0.000 2.033 236 E HA -0.294 4.056 4.350 0.000 0.000 0.199 236 E C 2.331 178.839 176.600 -0.153 0.000 1.011 236 E CA 1.824 58.069 56.400 -0.258 0.000 0.815 236 E CB -0.254 29.293 29.700 -0.255 0.000 0.755 236 E HN 0.757 nan 8.360 nan 0.000 0.451 237 Q N 0.231 119.956 119.800 -0.125 0.000 2.096 237 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 237 Q C 2.304 178.232 176.000 -0.121 0.000 0.982 237 Q CA 1.332 57.074 55.803 -0.103 0.000 0.850 237 Q CB -0.142 28.544 28.738 -0.088 0.000 0.901 237 Q HN 0.371 nan 8.270 nan 0.000 0.422 238 I N 0.360 120.848 120.570 -0.136 0.000 2.226 238 I HA -0.284 3.886 4.170 0.000 0.000 0.245 238 I C 2.152 178.156 176.117 -0.187 0.000 1.100 238 I CA 1.098 62.285 61.300 -0.189 0.000 1.374 238 I CB -0.334 37.541 38.000 -0.210 0.000 1.057 238 I HN 0.269 nan 8.210 nan 0.000 0.413 239 L N 0.568 121.700 121.223 -0.152 0.000 2.141 239 L HA -0.167 4.173 4.340 0.000 0.000 0.209 239 L C 2.768 179.572 176.870 -0.111 0.000 1.094 239 L CA 1.208 55.967 54.840 -0.134 0.000 0.763 239 L CB -0.583 41.405 42.059 -0.118 0.000 0.908 239 L HN 0.242 nan 8.230 nan 0.000 0.437 240 A N -0.376 122.383 122.820 -0.101 0.000 2.014 240 A HA -0.097 4.223 4.320 0.000 0.000 0.218 240 A C 2.257 179.798 177.584 -0.072 0.000 1.163 240 A CA 0.844 52.836 52.037 -0.076 0.000 0.652 240 A CB -0.228 18.732 19.000 -0.067 0.000 0.808 240 A HN 0.308 nan 8.150 nan 0.000 0.449 241 R N -1.639 118.805 120.500 -0.094 0.000 2.280 241 R HA 0.101 4.441 4.340 0.000 0.000 0.195 241 R C -0.038 176.211 176.300 -0.085 0.000 0.935 241 R CA 0.348 56.396 56.100 -0.086 0.000 1.033 241 R CB 0.276 30.515 30.300 -0.102 0.000 0.964 241 R HN 0.390 nan 8.270 nan 0.000 0.489 242 Q N 0.274 120.009 119.800 -0.109 0.000 2.350 242 Q HA 0.098 4.438 4.340 0.000 0.000 0.255 242 Q C -0.150 175.798 176.000 -0.086 0.000 0.951 242 Q CA -0.180 55.564 55.803 -0.098 0.000 0.751 242 Q CB 1.917 30.545 28.738 -0.183 0.000 1.296 242 Q HN -0.180 nan 8.270 nan 0.000 0.453 243 Q N 2.823 122.605 119.800 -0.030 0.000 2.230 243 Q HA 0.051 4.392 4.340 0.000 0.000 0.202 243 Q C 0.655 176.651 176.000 -0.007 0.000 0.963 243 Q CA 1.054 56.847 55.803 -0.017 0.000 0.866 243 Q CB 0.186 28.930 28.738 0.009 0.000 0.931 243 Q HN 0.667 nan 8.270 nan 0.000 0.452 244 L N 0.293 121.535 121.223 0.032 0.000 2.622 244 L HA 0.067 4.407 4.340 0.000 0.000 0.233 244 L C -0.023 176.866 176.870 0.031 0.000 1.156 244 L CA 0.646 55.549 54.840 0.106 0.000 0.866 244 L CB -0.265 41.968 42.059 0.290 0.000 0.980 244 L HN 0.201 nan 8.230 nan 0.000 0.448 245 I N -0.433 120.048 120.570 -0.148 0.000 2.353 245 I HA 0.085 4.255 4.170 0.000 0.000 0.293 245 I C 1.388 177.426 176.117 -0.131 0.000 0.992 245 I CA 0.049 61.194 61.300 -0.259 0.000 1.268 245 I CB 1.460 39.244 38.000 -0.360 0.000 1.387 245 I HN 0.223 nan 8.210 nan 0.000 0.478 246 E N 3.258 123.397 120.200 -0.102 0.000 2.075 246 E HA 0.007 4.357 4.350 0.000 0.000 0.190 246 E C 0.323 176.891 176.600 -0.053 0.000 0.969 246 E CA 0.915 57.279 56.400 -0.060 0.000 0.815 246 E CB 0.492 30.166 29.700 -0.042 0.000 0.776 246 E HN 0.767 nan 8.360 nan 0.000 0.457 247 T N -1.834 112.688 114.554 -0.053 0.000 2.883 247 T HA 0.556 4.906 4.350 0.000 0.000 0.301 247 T C -0.717 173.973 174.700 -0.016 0.000 1.158 247 T CA -0.875 61.207 62.100 -0.031 0.000 1.007 247 T CB 2.257 71.116 68.868 -0.015 0.000 1.186 247 T HN -0.166 nan 8.240 nan 0.000 0.499 248 V N 1.531 121.446 119.914 0.002 0.000 2.483 248 V HA 0.594 4.714 4.120 0.000 0.000 0.297 248 V C -0.357 175.762 176.094 0.043 0.000 1.027 248 V CA -0.690 61.630 62.300 0.033 0.000 0.855 248 V CB 1.446 33.293 31.823 0.039 0.000 0.995 248 V HN 1.059 nan 8.190 nan 0.000 0.424 249 E N 3.302 123.496 120.200 -0.010 0.000 2.171 249 E HA 0.568 4.918 4.350 0.000 0.000 0.271 249 E C -1.944 174.600 176.600 -0.093 0.000 0.916 249 E CA -0.549 55.849 56.400 -0.004 0.000 0.774 249 E CB 1.522 31.208 29.700 -0.023 0.000 1.128 249 E HN 0.619 nan 8.360 nan 0.000 0.403 250 Y N 1.610 121.927 120.300 0.028 0.000 2.409 250 Y HA 0.374 4.924 4.550 0.000 0.000 0.343 250 Y C -0.256 175.651 175.900 0.012 0.000 0.973 250 Y CA -0.529 57.586 58.100 0.024 0.000 1.064 250 Y CB 2.465 40.939 38.460 0.023 0.000 1.207 250 Y HN 0.375 nan 8.280 nan 0.000 0.452 251 S N 5.164 120.960 115.700 0.160 0.000 2.746 251 S HA 0.563 5.033 4.470 0.000 0.000 0.273 251 S C -1.721 172.925 174.600 0.076 0.000 1.172 251 S CA -0.600 57.651 58.200 0.086 0.000 1.116 251 S CB -0.196 63.023 63.200 0.032 0.000 1.057 251 S HN 0.593 nan 8.310 nan 0.000 0.483 252 L N 5.472 126.733 121.223 0.064 0.000 2.280 252 L HA 0.511 4.851 4.340 0.000 0.000 0.287 252 L C -2.590 174.275 176.870 -0.009 0.000 1.023 252 L CA -2.203 52.653 54.840 0.026 0.000 0.819 252 L CB 1.726 43.797 42.059 0.021 0.000 1.212 252 L HN 0.377 nan 8.230 nan 0.000 0.420 253 P HA 0.134 nan 4.420 nan 0.000 0.288 253 P C -0.601 176.654 177.300 -0.076 0.000 1.363 253 P CA -0.460 62.618 63.100 -0.037 0.000 0.837 253 P CB 0.548 32.231 31.700 -0.028 0.000 0.981 254 N N 3.738 122.368 118.700 -0.116 0.000 2.427 254 N HA 0.002 4.742 4.740 0.000 0.000 0.269 254 N C -0.386 174.877 175.510 -0.411 0.000 1.235 254 N CA 0.310 53.215 53.050 -0.240 0.000 0.934 254 N CB 0.158 38.481 38.487 -0.273 0.000 1.121 254 N HN 0.153 nan 8.380 nan 0.000 0.480 255 K N 3.606 123.850 120.400 -0.261 0.000 2.285 255 K HA 0.203 4.523 4.320 0.000 0.000 0.286 255 K C -0.225 176.287 176.600 -0.146 0.000 1.072 255 K CA -0.469 55.716 56.287 -0.170 0.000 0.913 255 K CB 0.726 33.235 32.500 0.014 0.000 1.067 255 K HN 0.496 nan 8.250 nan 0.000 0.479 256 H N 2.339 121.453 119.070 0.073 0.000 2.487 256 H HA 0.169 4.725 4.556 0.000 0.000 0.333 256 H C -0.735 174.645 175.328 0.088 0.000 1.114 256 H CA -0.222 55.913 56.048 0.145 0.000 1.310 256 H CB 0.766 30.598 29.762 0.116 0.000 1.462 256 H HN 0.439 nan 8.280 nan 0.000 0.516 257 Y N 1.893 122.331 120.300 0.230 0.000 2.338 257 Y HA 0.168 4.718 4.550 0.000 0.000 0.328 257 Y C -0.433 175.811 175.900 0.574 0.000 0.965 257 Y CA -0.816 57.426 58.100 0.236 0.000 1.208 257 Y CB 0.561 39.066 38.460 0.074 0.000 1.132 257 Y HN 0.418 nan 8.280 nan 0.000 0.469 258 F N 1.751 121.904 119.950 0.338 0.000 2.375 258 F HA 0.281 4.808 4.527 0.000 0.000 0.333 258 F C 0.890 176.878 175.800 0.313 0.000 1.104 258 F CA -1.499 56.675 58.000 0.290 0.000 1.149 258 F CB 0.774 39.863 39.000 0.148 0.000 1.190 258 F HN 0.423 nan 8.300 nan 0.000 0.533 259 E N 2.579 122.972 120.200 0.323 0.000 2.354 259 E HA 0.261 4.611 4.350 0.000 0.000 0.269 259 E C -0.577 176.017 176.600 -0.010 0.000 1.036 259 E CA -0.170 56.207 56.400 -0.038 0.000 0.876 259 E CB 1.033 30.712 29.700 -0.035 0.000 1.009 259 E HN 0.357 nan 8.360 nan 0.000 0.416 260 I N 2.992 123.498 120.570 -0.107 0.000 2.337 260 I HA 0.079 4.249 4.170 0.000 0.000 0.285 260 I C -0.156 175.967 176.117 0.010 0.000 1.041 260 I CA -0.738 60.566 61.300 0.006 0.000 1.199 260 I CB 0.877 38.890 38.000 0.022 0.000 1.370 260 I HN 0.364 nan 8.210 nan 0.000 0.470 261 D N 7.137 127.581 120.400 0.073 0.000 2.346 261 D HA 0.137 4.777 4.640 0.000 0.000 0.260 261 D C 0.448 176.848 176.300 0.166 0.000 1.252 261 D CA 0.311 54.369 54.000 0.096 0.000 0.895 261 D CB 0.961 41.837 40.800 0.126 0.000 1.097 261 D HN 0.471 nan 8.370 nan 0.000 0.489 262 L N 2.846 124.057 121.223 -0.019 0.000 2.766 262 L HA 0.026 4.366 4.340 0.000 0.000 0.242 262 L C 2.276 178.855 176.870 -0.485 0.000 1.136 262 L CA 0.022 54.677 54.840 -0.309 0.000 0.933 262 L CB -0.072 41.824 42.059 -0.272 0.000 1.241 262 L HN 0.395 nan 8.230 nan 0.000 0.522 263 S N 1.058 116.656 115.700 -0.170 0.000 2.392 263 S HA -0.249 4.221 4.470 0.000 0.000 0.232 263 S C 1.773 176.314 174.600 -0.099 0.000 1.041 263 S CA 1.425 59.564 58.200 -0.102 0.000 1.026 263 S CB -0.818 62.387 63.200 0.007 0.000 0.845 263 S HN 0.713 nan 8.310 nan 0.000 0.465 264 W N 1.724 123.055 121.300 0.053 0.000 2.480 264 W HA 0.059 4.719 4.660 0.001 0.000 0.257 264 W C 0.718 177.289 176.519 0.086 0.000 1.235 264 W CA 0.604 57.981 57.345 0.054 0.000 1.218 264 W CB -1.160 28.331 29.460 0.051 0.000 1.131 264 W HN 0.537 nan 8.180 nan 0.000 0.606 265 H N 1.593 120.237 119.070 -0.711 0.000 2.691 265 H HA 0.256 4.812 4.556 0.000 0.000 0.281 265 H C 0.474 175.604 175.328 -0.330 0.000 1.121 265 H CA -0.729 54.939 56.048 -0.633 0.000 1.254 265 H CB 0.020 29.055 29.762 -1.212 0.000 1.390 265 H HN -0.012 nan 8.280 nan 0.000 0.491 266 K N 3.680 123.843 120.400 -0.395 0.000 3.077 266 K HA -0.211 4.109 4.320 0.000 0.000 0.264 266 K C 0.829 177.336 176.600 -0.155 0.000 1.008 266 K CA 0.682 56.803 56.287 -0.276 0.000 0.740 266 K CB -1.617 30.673 32.500 -0.350 0.000 1.273 266 K HN 1.102 nan 8.250 nan 0.000 0.477 267 G N 0.206 108.934 108.800 -0.120 0.000 2.379 267 G HA2 -0.305 3.655 3.960 0.000 0.000 0.297 267 G HA3 -0.305 3.655 3.960 0.000 0.000 0.297 267 G C 0.032 174.883 174.900 -0.081 0.000 1.004 267 G CA 0.146 45.200 45.100 -0.077 0.000 0.921 267 G HN 0.236 nan 8.290 nan 0.000 0.511 268 L N 0.470 121.624 121.223 -0.115 0.000 2.477 268 L HA 0.251 4.591 4.340 0.000 0.000 0.272 268 L C 0.632 177.451 176.870 -0.084 0.000 1.157 268 L CA 0.109 54.891 54.840 -0.097 0.000 0.889 268 L CB 0.789 42.775 42.059 -0.121 0.000 1.158 268 L HN 0.306 nan 8.230 nan 0.000 0.473 269 Q N 4.028 123.795 119.800 -0.056 0.000 2.349 269 Q HA 0.182 4.523 4.340 0.000 0.000 0.254 269 Q C 0.055 176.028 176.000 -0.045 0.000 0.980 269 Q CA 0.091 55.870 55.803 -0.041 0.000 0.924 269 Q CB 0.766 29.490 28.738 -0.024 0.000 1.209 269 Q HN 0.525 nan 8.270 nan 0.000 0.445 270 N N 0.916 119.582 118.700 -0.057 0.000 2.232 270 N HA 0.007 4.747 4.740 0.000 0.000 0.240 270 N C -1.073 174.374 175.510 -0.105 0.000 1.307 270 N CA 0.076 53.076 53.050 -0.082 0.000 0.859 270 N CB 0.887 39.312 38.487 -0.104 0.000 1.260 270 N HN 0.486 nan 8.380 nan 0.000 0.501 271 T N -4.038 110.484 114.554 -0.054 0.000 2.942 271 T HA 0.758 5.108 4.350 0.000 0.000 0.289 271 T C 1.106 175.813 174.700 0.011 0.000 1.044 271 T CA -0.134 61.944 62.100 -0.036 0.000 1.023 271 T CB 1.556 70.418 68.868 -0.009 0.000 1.123 271 T HN 0.193 nan 8.240 nan 0.000 0.512 272 G N 1.713 110.543 108.800 0.049 0.000 2.660 272 G HA2 -0.424 3.536 3.960 0.000 0.000 0.321 272 G HA3 -0.424 3.536 3.960 0.000 0.000 0.321 272 G C 0.879 175.835 174.900 0.093 0.000 1.246 272 G CA 1.026 46.178 45.100 0.086 0.000 1.000 272 G HN 1.033 nan 8.290 nan 0.000 0.550 273 K N 0.970 121.413 120.400 0.071 0.000 2.211 273 K HA 0.035 4.356 4.320 0.000 0.000 0.203 273 K C 2.150 178.785 176.600 0.059 0.000 1.050 273 K CA 1.791 58.117 56.287 0.067 0.000 0.945 273 K CB -0.258 32.268 32.500 0.044 0.000 0.732 273 K HN 0.529 nan 8.250 nan 0.000 0.451 274 N N -0.075 118.648 118.700 0.039 0.000 2.336 274 N HA 0.107 4.847 4.740 0.000 0.000 0.189 274 N C -0.633 174.886 175.510 0.016 0.000 1.113 274 N CA 0.028 53.093 53.050 0.024 0.000 0.858 274 N CB 0.661 39.150 38.487 0.004 0.000 0.970 274 N HN 0.087 nan 8.380 nan 0.000 0.471 275 A N 1.045 123.877 122.820 0.020 0.000 2.537 275 A HA 0.004 4.324 4.320 0.000 0.000 0.260 275 A C 0.733 178.363 177.584 0.077 0.000 1.082 275 A CA 0.420 52.421 52.037 -0.061 0.000 0.765 275 A CB 0.101 19.048 19.000 -0.089 0.000 1.019 275 A HN 0.336 nan 8.150 nan 0.000 0.507 276 E N 1.606 121.814 120.200 0.014 0.000 2.406 276 E HA 0.118 4.469 4.350 0.000 0.000 0.204 276 E C -0.547 176.180 176.600 0.213 0.000 0.820 276 E CA 0.187 56.681 56.400 0.156 0.000 1.136 276 E CB 0.674 30.423 29.700 0.082 0.000 1.129 276 E HN 0.504 nan 8.360 nan 0.000 0.530 277 V N 2.622 122.549 119.914 0.022 0.000 2.370 277 V HA 0.332 4.452 4.120 0.000 0.000 0.283 277 V C -0.745 175.318 176.094 -0.052 0.000 1.023 277 V CA -0.344 62.008 62.300 0.087 0.000 0.857 277 V CB 0.440 32.288 31.823 0.040 0.000 0.985 277 V HN 0.024 nan 8.190 nan 0.000 0.443 278 F N 1.986 122.020 119.950 0.139 0.000 2.594 278 F HA 0.832 5.359 4.527 0.000 0.000 0.335 278 F C 0.405 176.295 175.800 0.150 0.000 1.058 278 F CA -1.023 57.086 58.000 0.182 0.000 0.981 278 F CB 1.841 41.001 39.000 0.267 0.000 1.289 278 F HN 0.470 nan 8.300 nan 0.000 0.490 279 A N 2.297 125.317 122.820 0.332 0.000 2.293 279 A HA 0.697 5.017 4.320 0.000 0.000 0.312 279 A C -2.815 174.750 177.584 -0.033 0.000 1.309 279 A CA -1.773 50.347 52.037 0.137 0.000 0.839 279 A CB 0.133 19.201 19.000 0.114 0.000 1.155 279 A HN 0.341 nan 8.150 nan 0.000 0.501 280 P HA 0.113 nan 4.420 nan 0.000 0.268 280 P C -0.679 176.355 177.300 -0.444 0.000 1.204 280 P CA 0.354 63.053 63.100 -0.669 0.000 0.768 280 P CB 0.575 31.895 31.700 -0.633 0.000 0.842 281 Q N 1.731 121.233 119.800 -0.496 0.000 2.307 281 Q HA 0.238 4.578 4.340 0.000 0.000 0.262 281 Q C 0.724 176.575 176.000 -0.249 0.000 0.961 281 Q CA -0.238 55.329 55.803 -0.393 0.000 0.882 281 Q CB 1.575 29.959 28.738 -0.590 0.000 1.264 281 Q HN 0.350 nan 8.270 nan 0.000 0.446 282 S N 1.826 117.420 115.700 -0.176 0.000 2.428 282 S HA -0.076 4.394 4.470 0.000 0.000 0.230 282 S C 0.106 174.660 174.600 -0.077 0.000 1.014 282 S CA 1.172 59.305 58.200 -0.111 0.000 0.957 282 S CB 0.139 63.288 63.200 -0.084 0.000 0.784 282 S HN 0.786 nan 8.310 nan 0.000 0.499 283 D N -0.890 119.461 120.400 -0.081 0.000 2.683 283 D HA 0.413 5.054 4.640 0.000 0.000 0.246 283 D C -2.986 173.282 176.300 -0.053 0.000 1.238 283 D CA -1.342 52.633 54.000 -0.042 0.000 0.759 283 D CB 0.291 41.073 40.800 -0.029 0.000 1.349 283 D HN -0.084 nan 8.370 nan 0.000 0.426 284 P HA 0.426 nan 4.420 nan 0.000 0.323 284 P C -0.984 176.373 177.300 0.096 0.000 1.309 284 P CA -0.634 62.478 63.100 0.020 0.000 0.739 284 P CB 0.408 32.118 31.700 0.017 0.000 1.454 285 N N -2.487 116.286 118.700 0.122 0.000 2.431 285 N HA 0.263 5.003 4.740 0.000 0.000 0.275 285 N C -0.384 175.233 175.510 0.178 0.000 1.091 285 N CA -0.671 52.507 53.050 0.214 0.000 0.922 285 N CB 1.399 39.924 38.487 0.063 0.000 1.666 285 N HN 0.468 nan 8.380 nan 0.000 0.484 286 G N 0.339 109.309 108.800 0.284 0.000 2.491 286 G HA2 0.404 4.364 3.960 0.000 0.000 0.242 286 G HA3 0.404 4.364 3.960 0.000 0.000 0.242 286 G C -0.758 174.156 174.900 0.024 0.000 1.266 286 G CA -0.233 44.938 45.100 0.118 0.000 0.844 286 G HN 0.489 nan 8.290 nan 0.000 0.571 287 L N 2.085 123.313 121.223 0.008 0.000 2.404 287 L HA 0.623 4.963 4.340 0.000 0.000 0.272 287 L C -1.043 175.825 176.870 -0.004 0.000 0.980 287 L CA -0.723 54.116 54.840 -0.002 0.000 0.836 287 L CB 1.687 43.748 42.059 0.003 0.000 1.238 287 L HN 0.383 nan 8.230 nan 0.000 0.408 288 I N 4.792 125.359 120.570 -0.005 0.000 2.389 288 I HA 0.497 4.667 4.170 0.000 0.000 0.288 288 I C -0.093 176.041 176.117 0.027 0.000 0.999 288 I CA -0.252 61.049 61.300 0.002 0.000 1.129 288 I CB 1.582 39.573 38.000 -0.015 0.000 1.288 288 I HN 0.468 nan 8.210 nan 0.000 0.444 289 K N 3.908 124.328 120.400 0.033 0.000 2.295 289 K HA 0.880 5.200 4.320 0.000 0.000 0.239 289 K C -1.400 175.241 176.600 0.069 0.000 0.991 289 K CA -0.797 55.522 56.287 0.054 0.000 0.845 289 K CB 2.329 34.851 32.500 0.036 0.000 1.197 289 K HN 0.628 nan 8.250 nan 0.000 0.441 290 C N 0.908 120.264 119.300 0.094 0.000 3.178 290 C HA 0.326 4.786 4.460 0.000 0.000 0.428 290 C C -1.548 173.510 174.990 0.113 0.000 0.967 290 C CA -0.359 58.725 59.018 0.109 0.000 1.205 290 C CB 0.870 28.692 27.740 0.137 0.000 1.584 290 C HN 0.818 nan 8.230 nan 0.000 0.591 291 T N 5.150 119.756 114.554 0.088 0.000 2.864 291 T HA 0.496 4.847 4.350 0.000 0.000 0.310 291 T C -0.408 174.334 174.700 0.070 0.000 1.040 291 T CA -0.347 61.794 62.100 0.068 0.000 0.977 291 T CB 1.079 69.970 68.868 0.039 0.000 0.976 291 T HN 0.595 nan 8.240 nan 0.000 0.459 292 V N 3.101 123.051 119.914 0.061 0.000 2.394 292 V HA 0.816 4.936 4.120 0.000 0.000 0.282 292 V C 0.788 176.882 176.094 -0.000 0.000 1.031 292 V CA -0.405 61.914 62.300 0.032 0.000 0.881 292 V CB 1.477 33.268 31.823 -0.054 0.000 0.982 292 V HN 0.986 nan 8.190 nan 0.000 0.451 293 G N 4.258 113.062 108.800 0.008 0.000 3.013 293 G HA2 0.642 4.603 3.960 0.000 0.000 0.278 293 G HA3 0.642 4.603 3.960 0.000 0.000 0.278 293 G C -0.773 174.121 174.900 -0.009 0.000 1.353 293 G CA -1.133 43.963 45.100 -0.006 0.000 1.043 293 G HN 0.626 nan 8.290 nan 0.000 0.523 294 R N 0.123 120.616 120.500 -0.012 0.000 2.500 294 R HA 0.505 4.845 4.340 0.000 0.000 0.275 294 R C 0.268 176.572 176.300 0.006 0.000 1.051 294 R CA -0.473 55.621 56.100 -0.009 0.000 1.088 294 R CB 0.998 31.288 30.300 -0.016 0.000 1.063 294 R HN 0.465 nan 8.270 nan 0.000 0.511 295 S N 0.000 115.707 115.700 0.012 0.000 2.498 295 S HA 0.000 4.470 4.470 0.000 0.000 0.327 295 S CA 0.000 58.211 58.200 0.018 0.000 1.107 295 S CB 0.000 63.212 63.200 0.021 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517