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 1ws2_1_C DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRSSLKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.551 177.584 -0.054 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 3 V N 3.994 123.864 119.914 -0.074 0.000 2.421 3 V HA 0.089 4.208 4.120 -0.001 0.000 0.271 3 V C 1.227 177.265 176.094 -0.094 0.000 1.031 3 V CA 0.453 62.674 62.300 -0.132 0.000 1.032 3 V CB 0.359 32.074 31.823 -0.180 0.000 1.009 3 V HN 0.911 nan 8.190 nan 0.000 0.477 4 K N 3.450 123.795 120.400 -0.091 0.000 2.262 4 K HA 0.392 4.711 4.320 -0.001 0.000 0.200 4 K C 0.565 177.127 176.600 -0.063 0.000 1.049 4 K CA 0.908 57.158 56.287 -0.062 0.000 0.979 4 K CB 0.619 33.089 32.500 -0.050 0.000 0.773 4 K HN 0.732 nan 8.250 nan 0.000 0.474 5 A N 0.692 123.455 122.820 -0.095 0.000 2.566 5 A HA 0.695 5.015 4.320 -0.001 0.000 0.297 5 A C -1.768 175.737 177.584 -0.132 0.000 1.059 5 A CA -0.549 51.439 52.037 -0.081 0.000 0.691 5 A CB 1.762 20.725 19.000 -0.062 0.000 1.282 5 A HN 0.076 nan 8.150 nan 0.000 0.401 6 A N 1.576 124.345 122.820 -0.085 0.000 2.547 6 A HA 0.901 5.220 4.320 -0.001 0.000 0.297 6 A C -0.720 176.911 177.584 0.079 0.000 1.056 6 A CA -0.504 51.492 52.037 -0.068 0.000 0.688 6 A CB 1.451 20.323 19.000 -0.214 0.000 1.282 6 A HN 0.883 nan 8.150 nan 0.000 0.400 7 R N 0.482 121.063 120.500 0.135 0.000 2.604 7 R HA 0.649 4.988 4.340 -0.001 0.000 0.281 7 R C -1.681 174.751 176.300 0.221 0.000 1.020 7 R CA -0.526 55.651 56.100 0.127 0.000 0.899 7 R CB 2.183 32.498 30.300 0.026 0.000 1.205 7 R HN 0.924 nan 8.270 nan 0.000 0.450 8 Y N -0.512 119.792 120.300 0.006 0.000 2.655 8 Y HA 0.903 5.453 4.550 -0.001 0.000 0.336 8 Y C -0.300 175.556 175.900 -0.072 0.000 1.154 8 Y CA -0.746 57.344 58.100 -0.016 0.000 1.055 8 Y CB 1.548 40.002 38.460 -0.010 0.000 1.295 8 Y HN 0.749 nan 8.280 nan 0.000 0.465 9 G N 1.306 109.861 108.800 -0.409 0.000 2.367 9 G HA2 0.400 4.360 3.960 -0.001 0.000 0.272 9 G HA3 0.400 4.360 3.960 -0.001 0.000 0.272 9 G C -2.239 172.552 174.900 -0.182 0.000 1.271 9 G CA -1.184 43.657 45.100 -0.432 0.000 0.893 9 G HN 0.597 nan 8.290 nan 0.000 0.485 10 K N 0.564 120.859 120.400 -0.175 0.000 2.413 10 K HA 0.633 4.952 4.320 -0.001 0.000 0.257 10 K C -1.524 175.026 176.600 -0.083 0.000 0.946 10 K CA -0.671 55.557 56.287 -0.098 0.000 0.823 10 K CB 1.694 34.140 32.500 -0.091 0.000 1.109 10 K HN 0.501 nan 8.250 nan 0.000 0.427 11 D N 2.006 122.377 120.400 -0.048 0.000 2.228 11 D HA 0.385 5.024 4.640 -0.001 0.000 0.247 11 D C -0.512 175.783 176.300 -0.008 0.000 0.995 11 D CA 0.237 54.219 54.000 -0.030 0.000 0.903 11 D CB 0.726 41.513 40.800 -0.023 0.000 1.205 11 D HN 0.620 nan 8.370 nan 0.000 0.459 12 N N 1.155 119.859 118.700 0.007 0.000 2.758 12 N HA -0.135 4.604 4.740 -0.001 0.000 0.248 12 N C -0.876 174.661 175.510 0.046 0.000 1.076 12 N CA 0.286 53.355 53.050 0.032 0.000 0.696 12 N CB -1.296 37.209 38.487 0.029 0.000 0.979 12 N HN 0.138 nan 8.380 nan 0.000 0.550 13 V N 1.537 121.474 119.914 0.038 0.000 2.387 13 V HA 0.099 4.219 4.120 -0.001 0.000 0.260 13 V C 1.256 177.428 176.094 0.130 0.000 1.054 13 V CA -0.122 62.211 62.300 0.056 0.000 0.967 13 V CB 0.420 32.221 31.823 -0.038 0.000 1.036 13 V HN 0.089 nan 8.190 nan 0.000 0.481 14 R N 3.652 124.252 120.500 0.166 0.000 2.438 14 R HA 0.588 4.928 4.340 -0.001 0.000 0.287 14 R C -0.945 175.515 176.300 0.266 0.000 1.077 14 R CA -0.334 55.878 56.100 0.186 0.000 1.034 14 R CB 1.219 31.596 30.300 0.128 0.000 0.993 14 R HN 0.503 nan 8.270 nan 0.000 0.459 15 V N 3.901 123.970 119.914 0.260 0.000 2.623 15 V HA 0.221 4.341 4.120 -0.001 0.000 0.304 15 V C -1.312 174.945 176.094 0.271 0.000 1.054 15 V CA -0.982 61.486 62.300 0.281 0.000 0.882 15 V CB 1.453 33.431 31.823 0.257 0.000 1.002 15 V HN 0.660 nan 8.190 nan 0.000 0.424 16 Y N 4.319 124.665 120.300 0.076 0.000 2.429 16 Y HA 0.753 5.303 4.550 -0.001 0.000 0.342 16 Y C -0.433 175.480 175.900 0.023 0.000 1.004 16 Y CA -0.827 57.306 58.100 0.055 0.000 1.075 16 Y CB 1.717 40.190 38.460 0.022 0.000 1.214 16 Y HN 0.616 nan 8.280 nan 0.000 0.455 17 K N 5.012 125.251 120.400 -0.268 0.000 2.422 17 K HA 0.672 4.992 4.320 -0.001 0.000 0.251 17 K C -2.130 174.188 176.600 -0.470 0.000 0.933 17 K CA -1.015 55.133 56.287 -0.232 0.000 0.798 17 K CB 2.339 34.776 32.500 -0.104 0.000 1.238 17 K HN 0.610 nan 8.250 nan 0.000 0.428 18 V N 4.304 124.055 119.914 -0.271 0.000 2.495 18 V HA 0.333 4.453 4.120 -0.001 0.000 0.298 18 V C -1.081 175.026 176.094 0.022 0.000 1.031 18 V CA -0.466 61.712 62.300 -0.204 0.000 0.871 18 V CB 1.456 33.225 31.823 -0.090 0.000 0.988 18 V HN 0.851 nan 8.190 nan 0.000 0.432 19 H N 6.534 125.596 119.070 -0.013 0.000 2.595 19 H HA 0.483 5.039 4.556 -0.001 0.000 0.313 19 H C -0.884 174.465 175.328 0.036 0.000 1.023 19 H CA -0.779 55.292 56.048 0.038 0.000 1.218 19 H CB 1.112 30.941 29.762 0.112 0.000 1.403 19 H HN 0.641 nan 8.280 nan 0.000 0.477 20 K N 4.031 124.188 120.400 -0.405 0.000 2.234 20 K HA 0.096 4.416 4.320 -0.001 0.000 0.277 20 K C -0.518 175.797 176.600 -0.475 0.000 1.038 20 K CA -0.785 55.291 56.287 -0.353 0.000 0.888 20 K CB 1.303 33.719 32.500 -0.140 0.000 1.091 20 K HN 0.505 nan 8.250 nan 0.000 0.467 21 D N 3.292 123.461 120.400 -0.385 0.000 2.317 21 D HA -0.008 4.632 4.640 -0.001 0.000 0.234 21 D C 0.479 176.731 176.300 -0.081 0.000 1.112 21 D CA -0.418 53.473 54.000 -0.181 0.000 0.840 21 D CB 1.038 41.800 40.800 -0.063 0.000 1.078 21 D HN 0.700 nan 8.370 nan 0.000 0.486 22 E N 3.055 123.226 120.200 -0.049 0.000 2.474 22 E HA -0.005 4.344 4.350 -0.001 0.000 0.194 22 E C 1.001 177.593 176.600 -0.015 0.000 1.041 22 E CA -0.160 56.222 56.400 -0.030 0.000 0.874 22 E CB 0.390 30.076 29.700 -0.024 0.000 0.914 22 E HN 0.279 nan 8.360 nan 0.000 0.498 23 K N 1.320 121.716 120.400 -0.006 0.000 1.974 23 K HA -0.172 4.148 4.320 -0.001 0.000 0.229 23 K C 2.272 178.869 176.600 -0.005 0.000 1.038 23 K CA 2.897 59.184 56.287 -0.000 0.000 1.034 23 K CB -0.449 32.057 32.500 0.010 0.000 0.742 23 K HN 0.270 nan 8.250 nan 0.000 0.446 24 T N -1.934 112.618 114.554 -0.003 0.000 3.051 24 T HA 0.018 4.368 4.350 -0.001 0.000 0.269 24 T C 1.390 176.079 174.700 -0.019 0.000 1.127 24 T CA 0.912 63.006 62.100 -0.010 0.000 1.107 24 T CB -0.471 68.395 68.868 -0.004 0.000 0.898 24 T HN 0.578 nan 8.240 nan 0.000 0.517 25 G N 0.707 109.496 108.800 -0.019 0.000 2.180 25 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.263 25 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.263 25 G C 0.160 175.056 174.900 -0.007 0.000 0.989 25 G CA 0.237 45.329 45.100 -0.013 0.000 0.692 25 G HN 0.721 nan 8.290 nan 0.000 0.526 26 V N 0.499 120.405 119.914 -0.014 0.000 2.686 26 V HA 0.389 4.509 4.120 -0.001 0.000 0.295 26 V C 0.653 176.757 176.094 0.016 0.000 1.055 26 V CA 0.161 62.464 62.300 0.005 0.000 1.050 26 V CB 1.581 33.414 31.823 0.017 0.000 0.984 26 V HN 0.474 nan 8.190 nan 0.000 0.482 27 Q N 1.940 121.795 119.800 0.091 0.000 2.342 27 Q HA 0.590 4.930 4.340 -0.001 0.000 0.267 27 Q C -0.956 175.193 176.000 0.249 0.000 1.038 27 Q CA -0.571 55.304 55.803 0.119 0.000 0.832 27 Q CB 2.424 31.266 28.738 0.173 0.000 1.323 27 Q HN 0.783 nan 8.270 nan 0.000 0.448 28 T N 1.041 115.683 114.554 0.145 0.000 2.848 28 T HA 0.457 4.806 4.350 -0.001 0.000 0.285 28 T C -0.548 173.925 174.700 -0.378 0.000 0.995 28 T CA -0.695 61.418 62.100 0.021 0.000 0.970 28 T CB 1.259 70.178 68.868 0.084 0.000 0.976 28 T HN 0.446 nan 8.240 nan 0.000 0.441 29 V N 1.293 120.711 119.914 -0.827 0.000 2.547 29 V HA 0.795 4.914 4.120 -0.001 0.000 0.299 29 V C -1.622 173.823 176.094 -1.081 0.000 1.040 29 V CA -0.937 60.771 62.300 -0.986 0.000 0.913 29 V CB 0.814 31.977 31.823 -1.100 0.000 0.992 29 V HN 0.803 nan 8.190 nan 0.000 0.449 30 Y N 2.048 122.114 120.300 -0.391 0.000 2.376 30 Y HA 0.751 5.301 4.550 -0.001 0.000 0.340 30 Y C 0.126 175.979 175.900 -0.078 0.000 0.965 30 Y CA -0.558 57.429 58.100 -0.187 0.000 1.078 30 Y CB 1.930 40.263 38.460 -0.212 0.000 1.193 30 Y HN 0.893 nan 8.280 nan 0.000 0.452 31 E N 5.282 125.641 120.200 0.265 0.000 2.272 31 E HA 0.723 5.073 4.350 -0.001 0.000 0.269 31 E C -1.308 175.482 176.600 0.318 0.000 0.877 31 E CA -0.909 55.693 56.400 0.337 0.000 0.755 31 E CB 1.544 31.569 29.700 0.541 0.000 1.192 31 E HN 0.750 nan 8.360 nan 0.000 0.422 32 M N 0.790 120.559 119.600 0.282 0.000 2.622 32 M HA 0.562 5.041 4.480 -0.001 0.000 0.276 32 M C -1.407 175.039 176.300 0.244 0.000 1.265 32 M CA -0.825 54.596 55.300 0.202 0.000 0.850 32 M CB 2.184 34.816 32.600 0.055 0.000 1.720 32 M HN 0.265 nan 8.290 nan 0.000 0.465 33 T N 1.484 116.148 114.554 0.183 0.000 2.807 33 T HA 0.690 5.040 4.350 -0.001 0.000 0.279 33 T C -0.807 173.944 174.700 0.085 0.000 0.993 33 T CA -0.522 61.681 62.100 0.172 0.000 0.970 33 T CB 1.939 70.930 68.868 0.206 0.000 0.950 33 T HN 0.497 nan 8.240 nan 0.000 0.441 34 V N 2.135 122.097 119.914 0.080 0.000 2.604 34 V HA 0.583 4.702 4.120 -0.001 0.000 0.305 34 V C -0.403 175.693 176.094 0.005 0.000 1.043 34 V CA -0.844 61.487 62.300 0.051 0.000 0.888 34 V CB 1.836 33.715 31.823 0.093 0.000 0.995 34 V HN 1.085 nan 8.190 nan 0.000 0.429 35 C N 5.606 124.893 119.300 -0.021 0.000 2.396 35 C HA 0.843 5.302 4.460 -0.001 0.000 0.321 35 C C -0.643 174.295 174.990 -0.087 0.000 1.233 35 C CA -0.175 58.812 59.018 -0.052 0.000 1.440 35 C CB 0.725 28.439 27.740 -0.044 0.000 2.110 35 C HN 0.717 nan 8.230 nan 0.000 0.473 36 V N 7.584 127.414 119.914 -0.140 0.000 2.444 36 V HA 0.488 4.608 4.120 -0.001 0.000 0.294 36 V C -0.417 175.507 176.094 -0.282 0.000 1.022 36 V CA -0.282 61.885 62.300 -0.221 0.000 0.850 36 V CB 1.566 33.201 31.823 -0.313 0.000 0.992 36 V HN 0.786 nan 8.190 nan 0.000 0.426 37 L N 5.986 127.076 121.223 -0.222 0.000 2.322 37 L HA 0.612 4.951 4.340 -0.001 0.000 0.281 37 L C -0.584 176.131 176.870 -0.258 0.000 1.014 37 L CA -0.437 54.262 54.840 -0.235 0.000 0.815 37 L CB 1.746 43.746 42.059 -0.097 0.000 1.247 37 L HN 0.391 nan 8.230 nan 0.000 0.421 38 L N 3.007 123.970 121.223 -0.433 0.000 2.325 38 L HA 0.513 4.853 4.340 -0.001 0.000 0.279 38 L C -0.053 176.753 176.870 -0.108 0.000 1.054 38 L CA -0.507 54.127 54.840 -0.344 0.000 0.804 38 L CB 1.563 43.316 42.059 -0.509 0.000 1.200 38 L HN 0.629 nan 8.230 nan 0.000 0.436 39 E N 0.738 120.918 120.200 -0.033 0.000 2.299 39 E HA 0.823 5.173 4.350 -0.001 0.000 0.260 39 E C -0.137 176.447 176.600 -0.026 0.000 0.944 39 E CA -0.643 55.782 56.400 0.041 0.000 0.815 39 E CB 2.509 32.275 29.700 0.110 0.000 1.252 39 E HN 0.754 nan 8.360 nan 0.000 0.418 40 G N 0.704 109.511 108.800 0.011 0.000 2.288 40 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.227 40 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.227 40 G C -1.336 173.575 174.900 0.018 0.000 1.339 40 G CA -0.919 44.139 45.100 -0.070 0.000 1.057 40 G HN 0.436 nan 8.290 nan 0.000 0.470 41 E N 1.031 121.221 120.200 -0.016 0.000 2.026 41 E HA 0.442 4.792 4.350 -0.001 0.000 0.253 41 E C 0.787 177.472 176.600 0.143 0.000 1.056 41 E CA -0.008 56.465 56.400 0.122 0.000 0.927 41 E CB 0.031 29.839 29.700 0.180 0.000 1.172 41 E HN 0.534 nan 8.360 nan 0.000 0.445 42 I N -2.013 118.636 120.570 0.130 0.000 4.338 42 I HA 0.226 4.396 4.170 -0.001 0.000 0.329 42 I C 0.985 177.215 176.117 0.188 0.000 1.378 42 I CA -0.328 61.053 61.300 0.136 0.000 1.170 42 I CB 0.510 38.577 38.000 0.111 0.000 1.206 42 I HN -0.028 nan 8.210 nan 0.000 0.432 43 E N 2.061 122.368 120.200 0.177 0.000 2.169 43 E HA -0.257 4.093 4.350 -0.001 0.000 0.202 43 E C 2.201 178.927 176.600 0.209 0.000 1.016 43 E CA 2.620 59.133 56.400 0.187 0.000 0.817 43 E CB -0.576 29.177 29.700 0.088 0.000 0.736 43 E HN 0.757 nan 8.360 nan 0.000 0.462 44 T N -2.217 112.407 114.554 0.117 0.000 3.085 44 T HA -0.048 4.301 4.350 -0.001 0.000 0.263 44 T C 1.832 176.540 174.700 0.012 0.000 1.127 44 T CA 0.890 63.027 62.100 0.062 0.000 1.103 44 T CB -0.268 68.619 68.868 0.030 0.000 0.921 44 T HN 0.203 nan 8.240 nan 0.000 0.510 45 S N 0.306 115.979 115.700 -0.045 0.000 2.406 45 S HA -0.036 4.434 4.470 -0.001 0.000 0.228 45 S C 1.653 176.110 174.600 -0.238 0.000 1.020 45 S CA 0.371 58.439 58.200 -0.221 0.000 0.965 45 S CB -0.814 62.120 63.200 -0.442 0.000 0.798 45 S HN 0.639 nan 8.310 nan 0.000 0.488 46 Y N 2.779 123.044 120.300 -0.057 0.000 2.201 46 Y HA 0.021 4.571 4.550 -0.000 0.000 0.292 46 Y C 3.364 179.246 175.900 -0.030 0.000 1.119 46 Y CA 1.291 59.365 58.100 -0.043 0.000 1.127 46 Y CB -1.108 37.332 38.460 -0.034 0.000 1.019 46 Y HN 0.439 nan 8.280 nan 0.000 0.514 47 T N -1.994 112.662 114.554 0.171 0.000 2.951 47 T HA -0.016 4.333 4.350 -0.001 0.000 0.268 47 T C 1.243 175.969 174.700 0.043 0.000 1.073 47 T CA 1.134 63.284 62.100 0.083 0.000 1.134 47 T CB -0.054 68.850 68.868 0.060 0.000 0.884 47 T HN 0.194 nan 8.240 nan 0.000 0.479 48 K N 0.251 120.667 120.400 0.027 0.000 2.520 48 K HA 0.608 4.928 4.320 -0.001 0.000 0.206 48 K C 0.517 177.107 176.600 -0.016 0.000 1.122 48 K CA 0.277 56.567 56.287 0.004 0.000 1.045 48 K CB 1.145 33.647 32.500 0.004 0.000 0.932 48 K HN 0.288 nan 8.250 nan 0.000 0.571 49 A N 2.541 125.340 122.820 -0.035 0.000 2.930 49 A HA -0.189 4.131 4.320 -0.001 0.000 0.273 49 A C -0.325 177.216 177.584 -0.072 0.000 1.435 49 A CA 1.212 53.210 52.037 -0.065 0.000 0.780 49 A CB -2.086 16.885 19.000 -0.048 0.000 1.034 49 A HN 0.500 nan 8.150 nan 0.000 0.562 50 D N -0.247 120.109 120.400 -0.074 0.000 2.396 50 D HA 0.490 5.130 4.640 -0.001 0.000 0.225 50 D C 0.808 177.053 176.300 -0.093 0.000 1.121 50 D CA -0.452 53.508 54.000 -0.066 0.000 0.853 50 D CB 0.331 41.105 40.800 -0.044 0.000 1.043 50 D HN 0.156 nan 8.370 nan 0.000 0.500 51 N N 1.740 120.386 118.700 -0.090 0.000 2.461 51 N HA -0.099 4.641 4.740 -0.001 0.000 0.188 51 N C 1.473 176.932 175.510 -0.085 0.000 1.134 51 N CA 0.359 53.346 53.050 -0.105 0.000 0.878 51 N CB 0.191 38.624 38.487 -0.090 0.000 0.972 51 N HN 0.550 nan 8.380 nan 0.000 0.456 52 S N -0.331 115.326 115.700 -0.071 0.000 2.447 52 S HA -0.081 4.388 4.470 -0.001 0.000 0.233 52 S C 1.817 176.366 174.600 -0.084 0.000 1.006 52 S CA 0.934 59.093 58.200 -0.067 0.000 0.957 52 S CB -0.486 62.678 63.200 -0.061 0.000 0.773 52 S HN 0.133 nan 8.310 nan 0.000 0.507 53 V N -1.588 118.280 119.914 -0.076 0.000 3.649 53 V HA 0.486 4.606 4.120 -0.001 0.000 0.275 53 V C 0.542 176.698 176.094 0.103 0.000 1.281 53 V CA -0.340 61.942 62.300 -0.030 0.000 1.143 53 V CB -1.000 30.850 31.823 0.045 0.000 0.892 53 V HN 0.384 nan 8.190 nan 0.000 0.441 54 I N 1.571 122.116 120.570 -0.042 0.000 2.325 54 I HA 0.259 4.429 4.170 -0.001 0.000 0.291 54 I C -0.031 176.078 176.117 -0.014 0.000 1.019 54 I CA -0.344 60.897 61.300 -0.098 0.000 1.302 54 I CB 1.656 39.496 38.000 -0.267 0.000 1.401 54 I HN -0.054 nan 8.210 nan 0.000 0.485 55 V N 7.135 127.064 119.914 0.025 0.000 2.479 55 V HA 0.244 4.364 4.120 -0.001 0.000 0.281 55 V C 0.865 177.015 176.094 0.094 0.000 1.031 55 V CA -0.647 61.637 62.300 -0.026 0.000 1.038 55 V CB 0.580 32.296 31.823 -0.178 0.000 0.981 55 V HN 0.838 nan 8.190 nan 0.000 0.478 56 A N 4.119 126.976 122.820 0.062 0.000 2.477 56 A HA 0.331 4.651 4.320 -0.001 0.000 0.246 56 A C 1.680 179.319 177.584 0.091 0.000 1.078 56 A CA 0.375 52.453 52.037 0.068 0.000 0.770 56 A CB 0.197 19.221 19.000 0.040 0.000 1.011 56 A HN 1.150 nan 8.150 nan 0.000 0.494 57 T N -0.420 114.196 114.554 0.104 0.000 2.803 57 T HA -0.243 4.107 4.350 -0.001 0.000 0.269 57 T C 1.181 175.898 174.700 0.028 0.000 1.052 57 T CA 2.120 64.254 62.100 0.058 0.000 1.136 57 T CB -0.516 68.385 68.868 0.055 0.000 0.864 57 T HN 0.739 nan 8.240 nan 0.000 0.467 58 D N 0.605 121.027 120.400 0.037 0.000 2.263 58 D HA -0.045 4.595 4.640 -0.001 0.000 0.208 58 D C 2.025 178.350 176.300 0.042 0.000 0.971 58 D CA 0.962 54.982 54.000 0.034 0.000 0.867 58 D CB -0.231 40.593 40.800 0.040 0.000 0.929 58 D HN 0.443 nan 8.370 nan 0.000 0.492 59 S N -0.852 114.884 115.700 0.061 0.000 2.458 59 S HA 0.088 4.558 4.470 -0.001 0.000 0.223 59 S C 1.899 176.568 174.600 0.115 0.000 1.019 59 S CA -0.031 58.223 58.200 0.090 0.000 0.937 59 S CB 0.037 63.304 63.200 0.111 0.000 0.788 59 S HN 0.334 nan 8.310 nan 0.000 0.511 60 I N 1.895 122.525 120.570 0.100 0.000 2.315 60 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 60 I C 2.504 178.635 176.117 0.023 0.000 1.117 60 I CA 1.180 62.554 61.300 0.123 0.000 1.404 60 I CB -0.247 37.730 38.000 -0.038 0.000 1.071 60 I HN 0.274 nan 8.210 nan 0.000 0.419 61 K N 1.307 121.672 120.400 -0.058 0.000 2.002 61 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 61 K C 1.910 178.337 176.600 -0.289 0.000 1.048 61 K CA 1.783 57.947 56.287 -0.205 0.000 0.930 61 K CB -0.103 32.316 32.500 -0.135 0.000 0.714 61 K HN 0.209 nan 8.250 nan 0.000 0.438 62 N N 0.474 119.130 118.700 -0.073 0.000 2.094 62 N HA -0.147 4.593 4.740 -0.001 0.000 0.191 62 N C 1.683 177.184 175.510 -0.014 0.000 1.023 62 N CA 2.032 55.095 53.050 0.023 0.000 0.857 62 N CB -0.836 37.696 38.487 0.074 0.000 1.013 62 N HN 0.322 nan 8.380 nan 0.000 0.426 63 T N 1.348 115.884 114.554 -0.029 0.000 2.867 63 T HA 0.076 4.426 4.350 -0.001 0.000 0.268 63 T C 2.111 176.744 174.700 -0.111 0.000 1.057 63 T CA 0.399 62.441 62.100 -0.098 0.000 1.136 63 T CB -0.062 68.730 68.868 -0.128 0.000 0.874 63 T HN 0.183 nan 8.240 nan 0.000 0.466 64 I N 0.081 120.591 120.570 -0.100 0.000 2.179 64 I HA -0.184 3.985 4.170 -0.001 0.000 0.242 64 I C 2.165 178.315 176.117 0.055 0.000 1.088 64 I CA 1.391 62.653 61.300 -0.063 0.000 1.357 64 I CB -0.355 37.554 38.000 -0.153 0.000 1.051 64 I HN 0.191 nan 8.210 nan 0.000 0.409 65 Y N 0.579 120.926 120.300 0.078 0.000 2.165 65 Y HA -0.215 4.335 4.550 -0.001 0.000 0.286 65 Y C 2.413 178.340 175.900 0.045 0.000 1.155 65 Y CA 1.111 59.250 58.100 0.065 0.000 1.164 65 Y CB -0.938 37.551 38.460 0.049 0.000 0.978 65 Y HN 0.112 nan 8.280 nan 0.000 0.513 66 I N -0.795 119.872 120.570 0.163 0.000 2.252 66 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 66 I C 2.103 178.246 176.117 0.043 0.000 1.102 66 I CA 1.727 63.071 61.300 0.073 0.000 1.385 66 I CB -0.524 37.483 38.000 0.013 0.000 1.064 66 I HN 0.172 nan 8.210 nan 0.000 0.414 67 T N 0.535 115.102 114.554 0.022 0.000 2.821 67 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 67 T C 1.979 176.808 174.700 0.215 0.000 1.046 67 T CA 1.270 63.395 62.100 0.041 0.000 1.139 67 T CB -0.228 68.607 68.868 -0.055 0.000 0.871 67 T HN 0.453 nan 8.240 nan 0.000 0.454 68 A N 1.403 124.379 122.820 0.261 0.000 2.014 68 A HA 0.030 4.350 4.320 -0.001 0.000 0.218 68 A C 2.169 179.774 177.584 0.035 0.000 1.163 68 A CA 1.510 53.617 52.037 0.116 0.000 0.652 68 A CB -0.368 18.669 19.000 0.061 0.000 0.808 68 A HN 0.350 nan 8.150 nan 0.000 0.449 69 K N 0.243 120.686 120.400 0.071 0.000 2.155 69 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 69 K C 1.488 178.102 176.600 0.023 0.000 1.052 69 K CA 1.527 57.836 56.287 0.038 0.000 0.948 69 K CB -0.174 32.353 32.500 0.045 0.000 0.728 69 K HN 0.566 nan 8.250 nan 0.000 0.448 70 Q N 0.115 119.934 119.800 0.032 0.000 2.188 70 Q HA 0.237 4.576 4.340 -0.001 0.000 0.212 70 Q C -0.736 175.273 176.000 0.015 0.000 0.846 70 Q CA -0.215 55.598 55.803 0.016 0.000 0.989 70 Q CB 0.587 29.330 28.738 0.008 0.000 1.114 70 Q HN 0.193 nan 8.270 nan 0.000 0.488 71 N N 0.699 119.411 118.700 0.020 0.000 2.708 71 N HA 0.328 5.068 4.740 -0.001 0.000 0.257 71 N C -3.023 172.467 175.510 -0.033 0.000 1.373 71 N CA -1.357 51.706 53.050 0.021 0.000 0.843 71 N CB 2.222 40.766 38.487 0.095 0.000 1.503 71 N HN -0.165 nan 8.380 nan 0.000 0.504 72 P HA 0.087 nan 4.420 nan 0.000 0.275 72 P C 0.832 177.999 177.300 -0.221 0.000 1.228 72 P CA -0.266 62.739 63.100 -0.160 0.000 0.786 72 P CB 0.824 32.434 31.700 -0.151 0.000 0.927 73 V N -1.134 118.488 119.914 -0.487 0.000 3.647 73 V HA 0.206 4.325 4.120 -0.001 0.000 0.279 73 V C 0.611 176.378 176.094 -0.544 0.000 1.314 73 V CA 0.595 62.438 62.300 -0.761 0.000 1.125 73 V CB -0.566 30.696 31.823 -0.935 0.000 0.907 73 V HN 0.630 nan 8.190 nan 0.000 0.434 74 T N 1.844 116.122 114.554 -0.461 0.000 2.912 74 T HA 0.599 4.948 4.350 -0.001 0.000 0.299 74 T C -3.056 171.530 174.700 -0.191 0.000 1.052 74 T CA -1.508 60.376 62.100 -0.361 0.000 0.996 74 T CB 2.120 70.679 68.868 -0.516 0.000 1.070 74 T HN 0.281 nan 8.240 nan 0.000 0.465 75 P HA 0.260 nan 4.420 nan 0.000 0.271 75 P C -2.086 175.121 177.300 -0.156 0.000 1.218 75 P CA -1.361 61.673 63.100 -0.110 0.000 0.780 75 P CB 0.386 32.081 31.700 -0.008 0.000 0.901 76 P HA -0.189 nan 4.420 nan 0.000 0.218 76 P C 1.026 178.207 177.300 -0.198 0.000 1.146 76 P CA 1.455 64.488 63.100 -0.111 0.000 0.813 76 P CB 0.204 31.838 31.700 -0.111 0.000 0.778 77 E N -0.015 119.940 120.200 -0.409 0.000 2.097 77 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 77 E C 2.037 178.314 176.600 -0.538 0.000 1.000 77 E CA 0.890 56.868 56.400 -0.702 0.000 0.804 77 E CB -1.201 27.487 29.700 -1.687 0.000 0.740 77 E HN 0.164 nan 8.360 nan 0.000 0.454 78 L N -0.178 120.809 121.223 -0.393 0.000 2.017 78 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 78 L C 2.049 178.855 176.870 -0.107 0.000 1.073 78 L CA 1.604 56.326 54.840 -0.197 0.000 0.745 78 L CB -0.582 41.421 42.059 -0.094 0.000 0.894 78 L HN 0.144 nan 8.230 nan 0.000 0.432 79 F N 0.442 120.268 119.950 -0.207 0.000 2.134 79 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 79 F C 2.166 177.886 175.800 -0.133 0.000 1.097 79 F CA 1.540 59.445 58.000 -0.159 0.000 1.264 79 F CB -1.061 37.842 39.000 -0.161 0.000 1.001 79 F HN 0.135 nan 8.300 nan 0.000 0.479 80 G N -0.781 107.875 108.800 -0.239 0.000 2.433 80 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 80 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 80 G C 1.869 176.610 174.900 -0.265 0.000 1.186 80 G CA 0.988 45.914 45.100 -0.290 0.000 0.779 80 G HN 0.415 nan 8.290 nan 0.000 0.543 81 S N 0.560 116.128 115.700 -0.221 0.000 2.365 81 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 81 S C 2.294 176.797 174.600 -0.161 0.000 1.039 81 S CA 1.263 59.359 58.200 -0.173 0.000 1.033 81 S CB -0.273 62.817 63.200 -0.185 0.000 0.887 81 S HN 0.378 nan 8.310 nan 0.000 0.447 82 I N 0.641 121.095 120.570 -0.194 0.000 2.179 82 I HA -0.174 3.995 4.170 -0.001 0.000 0.242 82 I C 2.278 178.275 176.117 -0.199 0.000 1.088 82 I CA 0.782 61.982 61.300 -0.166 0.000 1.357 82 I CB -0.294 37.620 38.000 -0.144 0.000 1.051 82 I HN 0.230 nan 8.210 nan 0.000 0.409 83 L N 1.034 122.039 121.223 -0.363 0.000 2.012 83 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 83 L C 2.338 179.199 176.870 -0.015 0.000 1.073 83 L CA 2.338 56.984 54.840 -0.322 0.000 0.748 83 L CB -1.390 40.307 42.059 -0.603 0.000 0.891 83 L HN 0.226 nan 8.230 nan 0.000 0.431 84 G N -2.086 106.693 108.800 -0.035 0.000 2.421 84 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 84 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 84 G C 1.442 176.391 174.900 0.082 0.000 1.171 84 G CA 1.187 46.320 45.100 0.054 0.000 0.775 84 G HN 0.430 nan 8.290 nan 0.000 0.543 85 T N 0.068 114.624 114.554 0.004 0.000 2.699 85 T HA -0.228 4.122 4.350 -0.001 0.000 0.268 85 T C 1.998 176.699 174.700 0.002 0.000 1.036 85 T CA 1.822 63.919 62.100 -0.004 0.000 1.147 85 T CB -0.454 68.395 68.868 -0.032 0.000 0.862 85 T HN 0.663 nan 8.240 nan 0.000 0.446 86 H N 0.233 119.224 119.070 -0.132 0.000 2.353 86 H HA -0.118 4.438 4.556 -0.001 0.000 0.298 86 H C 1.836 177.017 175.328 -0.245 0.000 1.103 86 H CA 1.792 57.694 56.048 -0.243 0.000 1.293 86 H CB -0.462 29.070 29.762 -0.383 0.000 1.372 86 H HN 0.413 nan 8.280 nan 0.000 0.501 87 F N 0.569 120.558 119.950 0.066 0.000 2.186 87 F HA -0.105 4.421 4.527 -0.000 0.000 0.299 87 F C 2.591 178.385 175.800 -0.009 0.000 1.090 87 F CA 1.245 59.291 58.000 0.076 0.000 1.307 87 F CB -0.353 38.717 39.000 0.116 0.000 1.019 87 F HN 0.345 nan 8.300 nan 0.000 0.489 88 I N -1.341 119.300 120.570 0.118 0.000 2.394 88 I HA -0.165 4.004 4.170 -0.001 0.000 0.251 88 I C 1.779 177.880 176.117 -0.026 0.000 1.136 88 I CA 1.602 62.933 61.300 0.053 0.000 1.425 88 I CB -0.493 37.534 38.000 0.045 0.000 1.079 88 I HN 0.164 nan 8.210 nan 0.000 0.425 89 E N 1.565 121.690 120.200 -0.125 0.000 2.021 89 E HA -0.188 4.162 4.350 -0.001 0.000 0.189 89 E C 2.061 178.480 176.600 -0.302 0.000 0.980 89 E CA 0.961 57.252 56.400 -0.182 0.000 0.803 89 E CB -0.078 29.514 29.700 -0.179 0.000 0.766 89 E HN 0.315 nan 8.360 nan 0.000 0.449 90 K N 0.115 120.170 120.400 -0.575 0.000 2.218 90 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 90 K C -0.395 175.737 176.600 -0.781 0.000 1.046 90 K CA 1.102 56.899 56.287 -0.816 0.000 0.933 90 K CB 0.021 31.769 32.500 -1.254 0.000 0.728 90 K HN 0.041 nan 8.250 nan 0.000 0.454 91 Y N -0.094 120.173 120.300 -0.055 0.000 2.361 91 Y HA 0.332 4.881 4.550 -0.001 0.000 0.337 91 Y C 0.574 176.512 175.900 0.064 0.000 0.965 91 Y CA -1.239 56.894 58.100 0.055 0.000 1.091 91 Y CB 1.610 40.124 38.460 0.090 0.000 1.182 91 Y HN -0.117 nan 8.280 nan 0.000 0.450 92 N N 1.091 119.953 118.700 0.270 0.000 2.188 92 N HA -0.177 4.562 4.740 -0.001 0.000 0.184 92 N C 1.627 177.257 175.510 0.201 0.000 1.018 92 N CA 1.398 54.572 53.050 0.208 0.000 0.858 92 N CB -0.128 38.465 38.487 0.176 0.000 0.989 92 N HN 0.805 nan 8.380 nan 0.000 0.426 93 H N 0.153 119.232 119.070 0.015 0.000 2.559 93 H HA 0.088 4.643 4.556 -0.001 0.000 0.273 93 H C 0.236 175.317 175.328 -0.413 0.000 1.000 93 H CA 0.118 56.087 56.048 -0.133 0.000 1.195 93 H CB -0.140 29.599 29.762 -0.038 0.000 1.368 93 H HN 0.018 nan 8.280 nan 0.000 0.592 94 I N 3.089 123.360 120.570 -0.498 0.000 2.304 94 I HA 0.063 4.232 4.170 -0.001 0.000 0.291 94 I C 0.530 176.446 176.117 -0.335 0.000 1.018 94 I CA -0.532 60.507 61.300 -0.435 0.000 1.260 94 I CB 1.018 38.911 38.000 -0.178 0.000 1.390 94 I HN 0.265 nan 8.210 nan 0.000 0.475 95 H N 4.485 123.549 119.070 -0.010 0.000 2.740 95 H HA 0.485 5.041 4.556 -0.001 0.000 0.265 95 H C 0.410 175.721 175.328 -0.028 0.000 0.978 95 H CA 0.069 56.117 56.048 -0.000 0.000 1.198 95 H CB 1.112 30.883 29.762 0.014 0.000 1.467 95 H HN 0.603 nan 8.280 nan 0.000 0.511 96 A N 0.745 123.570 122.820 0.008 0.000 2.486 96 A HA 0.757 5.076 4.320 -0.001 0.000 0.300 96 A C -0.995 176.430 177.584 -0.265 0.000 1.048 96 A CA -0.213 51.745 52.037 -0.131 0.000 0.696 96 A CB 1.535 20.473 19.000 -0.103 0.000 1.278 96 A HN 0.214 nan 8.150 nan 0.000 0.405 97 A N 2.061 124.658 122.820 -0.371 0.000 2.356 97 A HA 0.742 5.062 4.320 -0.001 0.000 0.310 97 A C -0.942 176.282 177.584 -0.599 0.000 1.075 97 A CA -0.581 51.218 52.037 -0.397 0.000 0.746 97 A CB 0.731 19.604 19.000 -0.212 0.000 1.221 97 A HN 0.840 nan 8.150 nan 0.000 0.443 98 H N 1.759 120.751 119.070 -0.130 0.000 2.504 98 H HA 0.467 5.023 4.556 -0.001 0.000 0.322 98 H C -0.985 174.265 175.328 -0.131 0.000 1.055 98 H CA -0.367 55.617 56.048 -0.108 0.000 1.231 98 H CB 1.458 31.163 29.762 -0.096 0.000 1.417 98 H HN 0.313 nan 8.280 nan 0.000 0.472 99 V N 4.082 123.974 119.914 -0.038 0.000 2.448 99 V HA 0.160 4.280 4.120 -0.001 0.000 0.295 99 V C 0.085 176.148 176.094 -0.051 0.000 1.025 99 V CA -0.789 61.468 62.300 -0.072 0.000 0.859 99 V CB 1.779 33.536 31.823 -0.110 0.000 0.988 99 V HN 0.692 nan 8.190 nan 0.000 0.431 100 N N 3.703 122.374 118.700 -0.048 0.000 2.372 100 N HA 0.718 5.457 4.740 -0.001 0.000 0.291 100 N C -1.254 174.234 175.510 -0.037 0.000 1.024 100 N CA -0.395 52.628 53.050 -0.045 0.000 0.873 100 N CB 1.474 39.936 38.487 -0.042 0.000 1.206 100 N HN 0.623 nan 8.380 nan 0.000 0.486 101 I N 2.787 123.330 120.570 -0.045 0.000 2.478 101 I HA 0.291 4.461 4.170 -0.001 0.000 0.287 101 I C -0.869 175.202 176.117 -0.077 0.000 1.042 101 I CA -0.965 60.317 61.300 -0.030 0.000 1.067 101 I CB 1.927 39.928 38.000 0.002 0.000 1.233 101 I HN 0.145 nan 8.210 nan 0.000 0.431 102 V N 5.393 125.248 119.914 -0.098 0.000 2.383 102 V HA 0.266 4.385 4.120 -0.001 0.000 0.275 102 V C -0.061 175.831 176.094 -0.337 0.000 1.036 102 V CA -0.454 61.724 62.300 -0.203 0.000 0.889 102 V CB 1.126 32.827 31.823 -0.203 0.000 0.985 102 V HN 0.775 nan 8.190 nan 0.000 0.459 103 C N 4.710 123.815 119.300 -0.324 0.000 2.350 103 C HA 0.565 5.025 4.460 -0.001 0.000 0.348 103 C C 0.309 175.014 174.990 -0.476 0.000 1.260 103 C CA -0.762 58.062 59.018 -0.323 0.000 1.966 103 C CB -0.249 27.378 27.740 -0.187 0.000 2.380 103 C HN 0.889 nan 8.230 nan 0.000 0.535 104 H N 0.426 119.444 119.070 -0.087 0.000 2.479 104 H HA 0.452 5.008 4.556 -0.001 0.000 0.335 104 H C 0.031 175.208 175.328 -0.252 0.000 1.142 104 H CA -0.371 55.565 56.048 -0.187 0.000 1.234 104 H CB 0.737 30.350 29.762 -0.248 0.000 1.503 104 H HN 0.485 nan 8.280 nan 0.000 0.510 105 R N 2.098 122.497 120.500 -0.167 0.000 2.267 105 R HA 0.100 4.440 4.340 -0.001 0.000 0.319 105 R C -1.005 175.138 176.300 -0.262 0.000 1.067 105 R CA -0.019 55.996 56.100 -0.141 0.000 0.936 105 R CB 0.615 30.882 30.300 -0.055 0.000 1.006 105 R HN 0.615 nan 8.270 nan 0.000 0.452 106 W N 2.522 123.821 121.300 -0.003 0.000 2.413 106 W HA 0.213 4.872 4.660 -0.000 0.000 0.308 106 W C -0.386 176.193 176.519 0.099 0.000 0.997 106 W CA -0.691 56.654 57.345 -0.001 0.000 1.447 106 W CB 1.905 31.227 29.460 -0.232 0.000 1.263 106 W HN 0.404 nan 8.180 nan 0.000 0.416 107 T N 2.900 117.689 114.554 0.391 0.000 2.889 107 T HA 0.259 4.608 4.350 -0.001 0.000 0.291 107 T C 0.367 175.315 174.700 0.414 0.000 0.995 107 T CA -0.646 61.658 62.100 0.341 0.000 1.092 107 T CB 0.934 69.934 68.868 0.221 0.000 0.954 107 T HN 0.237 nan 8.240 nan 0.000 0.506 108 R N 2.531 123.231 120.500 0.332 0.000 2.538 108 R HA 0.126 4.465 4.340 -0.001 0.000 0.282 108 R C 0.293 176.607 176.300 0.025 0.000 1.009 108 R CA 0.092 56.232 56.100 0.067 0.000 1.063 108 R CB 0.218 30.538 30.300 0.033 0.000 0.945 108 R HN 0.604 nan 8.270 nan 0.000 0.414 109 M N 2.708 122.259 119.600 -0.080 0.000 2.238 109 M HA 0.034 4.513 4.480 -0.001 0.000 0.347 109 M C -0.393 175.895 176.300 -0.019 0.000 1.173 109 M CA 0.330 55.608 55.300 -0.036 0.000 1.147 109 M CB 0.813 33.359 32.600 -0.091 0.000 1.547 109 M HN 0.395 nan 8.290 nan 0.000 0.455 110 D N 3.770 124.173 120.400 0.005 0.000 2.359 110 D HA 0.309 4.948 4.640 -0.001 0.000 0.230 110 D C -0.628 175.677 176.300 0.008 0.000 1.118 110 D CA -0.103 53.903 54.000 0.010 0.000 0.844 110 D CB 0.924 41.733 40.800 0.017 0.000 1.059 110 D HN 0.260 nan 8.370 nan 0.000 0.493 111 I N 2.743 123.323 120.570 0.018 0.000 2.330 111 I HA 0.124 4.294 4.170 -0.001 0.000 0.286 111 I C 0.132 176.257 176.117 0.013 0.000 1.025 111 I CA -0.510 60.801 61.300 0.020 0.000 1.197 111 I CB 0.511 38.539 38.000 0.046 0.000 1.358 111 I HN 0.310 nan 8.210 nan 0.000 0.467 112 D N 5.288 125.693 120.400 0.008 0.000 2.716 112 D HA -0.172 4.468 4.640 -0.001 0.000 0.239 112 D C 1.231 177.532 176.300 0.003 0.000 1.125 112 D CA 1.223 55.226 54.000 0.005 0.000 0.681 112 D CB -1.184 39.618 40.800 0.003 0.000 1.070 112 D HN 1.083 nan 8.370 nan 0.000 0.432 113 G N -1.030 107.773 108.800 0.005 0.000 2.212 113 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.266 113 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.266 113 G C 0.269 175.168 174.900 -0.001 0.000 0.978 113 G CA 0.987 46.089 45.100 0.004 0.000 0.632 113 G HN 0.451 nan 8.290 nan 0.000 0.537 114 K N 1.625 122.020 120.400 -0.007 0.000 2.235 114 K HA 0.573 4.892 4.320 -0.001 0.000 0.266 114 K C -2.256 174.330 176.600 -0.024 0.000 0.980 114 K CA -2.305 53.969 56.287 -0.021 0.000 0.849 114 K CB 1.713 34.190 32.500 -0.040 0.000 1.098 114 K HN 0.019 nan 8.250 nan 0.000 0.445 115 P HA -0.164 nan 4.420 nan 0.000 0.261 115 P C -0.602 176.655 177.300 -0.073 0.000 1.173 115 P CA 0.439 63.518 63.100 -0.035 0.000 0.760 115 P CB 0.374 32.055 31.700 -0.032 0.000 0.783 116 H N 6.036 124.991 119.070 -0.193 0.000 2.502 116 H HA 0.144 4.700 4.556 -0.001 0.000 0.327 116 H C -1.336 173.784 175.328 -0.346 0.000 1.099 116 H CA -1.941 53.944 56.048 -0.272 0.000 1.323 116 H CB 1.309 30.895 29.762 -0.294 0.000 1.450 116 H HN 0.220 nan 8.280 nan 0.000 0.502 117 P HA -0.111 nan 4.420 nan 0.000 0.223 117 P C 0.273 177.490 177.300 -0.138 0.000 1.144 117 P CA 1.479 64.388 63.100 -0.319 0.000 0.783 117 P CB 0.113 31.615 31.700 -0.330 0.000 0.771 118 H N -4.445 114.652 119.070 0.045 0.000 3.346 118 H HA 0.466 5.022 4.556 -0.000 0.000 0.253 118 H C -0.870 174.296 175.328 -0.271 0.000 1.204 118 H CA -0.405 55.606 56.048 -0.062 0.000 0.996 118 H CB -0.089 29.724 29.762 0.084 0.000 2.713 118 H HN -0.200 nan 8.280 nan 0.000 0.690 119 S N 0.953 116.317 115.700 -0.560 0.000 2.526 119 S HA 0.673 5.143 4.470 -0.001 0.000 0.293 119 S C -1.138 172.980 174.600 -0.803 0.000 1.092 119 S CA -0.469 57.429 58.200 -0.504 0.000 0.980 119 S CB 1.686 64.609 63.200 -0.462 0.000 1.048 119 S HN 0.283 nan 8.310 nan 0.000 0.483 120 F N 1.124 121.065 119.950 -0.016 0.000 2.626 120 F HA 0.672 5.199 4.527 -0.001 0.000 0.311 120 F C -0.434 175.489 175.800 0.205 0.000 1.088 120 F CA -0.970 57.086 58.000 0.093 0.000 0.949 120 F CB 1.320 40.376 39.000 0.094 0.000 1.322 120 F HN 0.460 nan 8.300 nan 0.000 0.461 121 I N 1.326 122.206 120.570 0.517 0.000 2.545 121 I HA 0.557 4.726 4.170 -0.001 0.000 0.292 121 I C -0.477 175.883 176.117 0.405 0.000 1.040 121 I CA -1.044 60.509 61.300 0.422 0.000 1.068 121 I CB 1.639 39.769 38.000 0.217 0.000 1.251 121 I HN 0.642 nan 8.210 nan 0.000 0.424 122 R N 5.731 126.383 120.500 0.253 0.000 3.206 122 R HA 0.068 4.407 4.340 -0.001 0.000 0.209 122 R C 0.412 176.709 176.300 -0.005 0.000 1.632 122 R CA 0.067 56.105 56.100 -0.105 0.000 1.234 122 R CB -0.461 29.648 30.300 -0.318 0.000 1.270 122 R HN 0.672 nan 8.270 nan 0.000 0.665 123 D N 0.772 121.197 120.400 0.041 0.000 2.346 123 D HA -0.015 4.625 4.640 -0.001 0.000 0.248 123 D C -0.651 175.665 176.300 0.027 0.000 1.173 123 D CA 0.059 54.089 54.000 0.050 0.000 0.878 123 D CB 0.082 40.930 40.800 0.081 0.000 0.919 123 D HN 0.294 nan 8.370 nan 0.000 0.513 124 S N -0.769 114.929 115.700 -0.003 0.000 2.744 124 S HA 0.040 4.509 4.470 -0.001 0.000 0.284 124 S C -0.804 173.786 174.600 -0.016 0.000 0.979 124 S CA -0.551 57.651 58.200 0.003 0.000 0.870 124 S CB 1.059 64.275 63.200 0.028 0.000 1.094 124 S HN -0.093 nan 8.310 nan 0.000 0.458 125 E N 1.773 121.968 120.200 -0.009 0.000 2.476 125 E HA 0.188 4.538 4.350 -0.001 0.000 0.191 125 E C 0.420 177.024 176.600 0.006 0.000 1.064 125 E CA 0.076 56.470 56.400 -0.010 0.000 0.866 125 E CB 0.110 29.804 29.700 -0.011 0.000 0.952 125 E HN 0.598 nan 8.360 nan 0.000 0.492 126 E N 1.369 121.580 120.200 0.019 0.000 2.414 126 E HA -0.023 4.326 4.350 -0.001 0.000 0.263 126 E C -0.375 176.250 176.600 0.041 0.000 1.000 126 E CA 0.124 56.550 56.400 0.043 0.000 0.914 126 E CB 0.459 30.206 29.700 0.078 0.000 0.948 126 E HN -0.213 nan 8.360 nan 0.000 0.444 127 K N 3.538 123.959 120.400 0.035 0.000 2.221 127 K HA 0.382 4.701 4.320 -0.001 0.000 0.243 127 K C -0.343 176.284 176.600 0.045 0.000 0.968 127 K CA -0.769 55.508 56.287 -0.016 0.000 0.846 127 K CB 1.672 34.129 32.500 -0.072 0.000 1.141 127 K HN 0.506 nan 8.250 nan 0.000 0.434 128 R N 1.889 122.373 120.500 -0.027 0.000 2.437 128 R HA 0.329 4.669 4.340 -0.001 0.000 0.310 128 R C -1.106 175.136 176.300 -0.097 0.000 0.955 128 R CA -0.362 55.732 56.100 -0.010 0.000 0.851 128 R CB 0.641 30.811 30.300 -0.217 0.000 1.161 128 R HN 0.703 nan 8.270 nan 0.000 0.446 129 N N 2.008 120.659 118.700 -0.082 0.000 2.292 129 N HA 0.456 5.196 4.740 -0.001 0.000 0.303 129 N C -1.302 174.120 175.510 -0.146 0.000 1.140 129 N CA -0.896 52.082 53.050 -0.121 0.000 0.788 129 N CB 2.648 41.065 38.487 -0.115 0.000 1.361 129 N HN 0.350 nan 8.380 nan 0.000 0.489 130 V N -1.645 118.190 119.914 -0.132 0.000 2.735 130 V HA 0.536 4.656 4.120 -0.001 0.000 0.310 130 V C -0.883 175.148 176.094 -0.104 0.000 1.061 130 V CA -0.751 61.468 62.300 -0.135 0.000 0.913 130 V CB 1.815 33.549 31.823 -0.148 0.000 1.005 130 V HN 0.691 nan 8.190 nan 0.000 0.428 131 Q N 2.427 122.173 119.800 -0.090 0.000 2.322 131 Q HA 0.723 5.062 4.340 -0.001 0.000 0.265 131 Q C -1.775 174.206 176.000 -0.031 0.000 0.985 131 Q CA -0.606 55.165 55.803 -0.053 0.000 0.849 131 Q CB 2.186 30.897 28.738 -0.045 0.000 1.274 131 Q HN 0.829 nan 8.270 nan 0.000 0.449 132 V N 4.558 124.453 119.914 -0.031 0.000 2.443 132 V HA 0.246 4.366 4.120 -0.001 0.000 0.293 132 V C -0.999 175.086 176.094 -0.015 0.000 1.021 132 V CA -0.782 61.498 62.300 -0.033 0.000 0.848 132 V CB 1.895 33.664 31.823 -0.091 0.000 0.998 132 V HN 0.754 nan 8.190 nan 0.000 0.424 133 D N 4.371 124.783 120.400 0.020 0.000 2.412 133 D HA 0.316 4.956 4.640 -0.001 0.000 0.224 133 D C -0.431 175.834 176.300 -0.060 0.000 1.093 133 D CA -0.035 53.963 54.000 -0.003 0.000 0.850 133 D CB 2.246 43.120 40.800 0.124 0.000 1.046 133 D HN 0.233 nan 8.370 nan 0.000 0.507 134 V N 3.478 123.304 119.914 -0.146 0.000 2.277 134 V HA 0.160 4.279 4.120 -0.001 0.000 0.269 134 V C 0.230 176.268 176.094 -0.093 0.000 1.036 134 V CA -0.672 61.579 62.300 -0.082 0.000 0.821 134 V CB 1.319 33.102 31.823 -0.067 0.000 1.052 134 V HN 0.221 nan 8.190 nan 0.000 0.462 135 V N 3.573 123.463 119.914 -0.039 0.000 2.394 135 V HA 0.329 4.448 4.120 -0.001 0.000 0.282 135 V C 0.599 176.704 176.094 0.019 0.000 1.031 135 V CA -0.963 61.331 62.300 -0.010 0.000 0.881 135 V CB 1.495 33.329 31.823 0.017 0.000 0.982 135 V HN 0.803 nan 8.190 nan 0.000 0.451 136 E N 3.252 123.477 120.200 0.041 0.000 3.025 136 E HA -0.024 4.326 4.350 -0.001 0.000 0.248 136 E C 1.307 177.916 176.600 0.016 0.000 0.938 136 E CA 0.913 57.336 56.400 0.038 0.000 0.958 136 E CB 0.185 29.919 29.700 0.055 0.000 0.898 136 E HN 1.161 nan 8.360 nan 0.000 0.537 137 G N 4.184 112.994 108.800 0.016 0.000 2.450 137 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.302 137 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.302 137 G C 0.355 175.264 174.900 0.014 0.000 0.957 137 G CA 1.036 46.144 45.100 0.013 0.000 1.005 137 G HN 0.565 nan 8.290 nan 0.000 0.514 138 K N -0.570 119.843 120.400 0.021 0.000 2.536 138 K HA 0.474 4.794 4.320 -0.001 0.000 0.203 138 K C 1.647 178.270 176.600 0.038 0.000 1.063 138 K CA -0.022 56.280 56.287 0.026 0.000 1.063 138 K CB 0.945 33.460 32.500 0.025 0.000 0.843 138 K HN 1.112 nan 8.250 nan 0.000 0.521 139 G N 2.374 111.199 108.800 0.041 0.000 2.574 139 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.286 139 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.286 139 G C -0.317 174.624 174.900 0.068 0.000 1.212 139 G CA -0.118 45.019 45.100 0.062 0.000 0.979 139 G HN 0.207 nan 8.290 nan 0.000 0.557 140 I N 1.353 121.992 120.570 0.115 0.000 2.503 140 I HA 0.288 4.458 4.170 -0.001 0.000 0.282 140 I C -1.247 174.985 176.117 0.192 0.000 1.059 140 I CA -0.677 60.703 61.300 0.133 0.000 1.081 140 I CB 1.777 39.860 38.000 0.139 0.000 1.210 140 I HN 0.291 nan 8.210 nan 0.000 0.450 141 D N 7.342 127.819 120.400 0.128 0.000 2.210 141 D HA 0.576 5.216 4.640 -0.001 0.000 0.249 141 D C -0.239 176.155 176.300 0.157 0.000 1.062 141 D CA 0.102 54.187 54.000 0.142 0.000 0.891 141 D CB 2.493 43.349 40.800 0.094 0.000 1.186 141 D HN 0.328 nan 8.370 nan 0.000 0.432 142 I N 1.810 122.519 120.570 0.232 0.000 2.529 142 I HA 0.150 4.320 4.170 -0.001 0.000 0.284 142 I C -0.332 175.957 176.117 0.286 0.000 1.088 142 I CA -0.780 60.648 61.300 0.214 0.000 1.062 142 I CB 1.744 39.868 38.000 0.207 0.000 1.218 142 I HN -0.114 nan 8.210 nan 0.000 0.442 143 K N 3.806 124.272 120.400 0.110 0.000 2.262 143 K HA 0.455 4.774 4.320 -0.001 0.000 0.282 143 K C -0.425 176.105 176.600 -0.115 0.000 1.066 143 K CA -0.019 56.267 56.287 -0.003 0.000 0.901 143 K CB 1.361 33.828 32.500 -0.056 0.000 1.089 143 K HN 0.438 nan 8.250 nan 0.000 0.476 144 S N 1.071 116.588 115.700 -0.305 0.000 2.608 144 S HA 0.686 5.155 4.470 -0.001 0.000 0.291 144 S C -0.880 173.016 174.600 -1.173 0.000 1.146 144 S CA -0.766 57.064 58.200 -0.617 0.000 1.043 144 S CB 1.311 64.106 63.200 -0.675 0.000 1.037 144 S HN 0.705 nan 8.310 nan 0.000 0.520 145 S N 0.717 115.889 115.700 -0.881 0.000 2.587 145 S HA 0.685 5.155 4.470 -0.001 0.000 0.269 145 S C -1.559 172.958 174.600 -0.138 0.000 1.154 145 S CA -1.074 56.696 58.200 -0.716 0.000 0.824 145 S CB 0.442 63.416 63.200 -0.376 0.000 1.118 145 S HN 0.680 nan 8.310 nan 0.000 0.462 146 L N -0.393 120.893 121.223 0.105 0.000 2.333 146 L HA 1.049 5.389 4.340 -0.001 0.000 0.269 146 L C -0.286 176.636 176.870 0.088 0.000 1.010 146 L CA -0.397 54.573 54.840 0.216 0.000 0.818 146 L CB 1.796 44.080 42.059 0.374 0.000 1.306 146 L HN 1.102 nan 8.230 nan 0.000 0.430 147 S N -0.868 114.873 115.700 0.069 0.000 2.688 147 S HA 0.785 5.255 4.470 -0.001 0.000 0.275 147 S C 0.459 175.075 174.600 0.027 0.000 1.175 147 S CA -0.396 57.820 58.200 0.026 0.000 0.818 147 S CB 0.811 64.009 63.200 -0.005 0.000 1.157 147 S HN 2.131 nan 8.310 nan 0.000 0.482 148 G N -0.372 108.432 108.800 0.007 0.000 2.179 148 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.257 148 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.257 148 G C -0.385 174.516 174.900 0.002 0.000 1.010 148 G CA 0.488 45.590 45.100 0.003 0.000 0.736 148 G HN 1.219 nan 8.290 nan 0.000 0.513 149 L N 1.812 123.032 121.223 -0.005 0.000 2.262 149 L HA 0.734 5.074 4.340 -0.001 0.000 0.288 149 L C 0.151 176.978 176.870 -0.071 0.000 1.035 149 L CA -0.280 54.546 54.840 -0.023 0.000 0.820 149 L CB 1.359 43.410 42.059 -0.013 0.000 1.204 149 L HN 0.071 nan 8.230 nan 0.000 0.424 150 T N 5.255 119.764 114.554 -0.074 0.000 2.797 150 T HA 0.729 5.079 4.350 -0.001 0.000 0.279 150 T C -0.608 174.006 174.700 -0.143 0.000 0.991 150 T CA -0.419 61.619 62.100 -0.104 0.000 0.979 150 T CB 1.442 70.274 68.868 -0.061 0.000 0.943 150 T HN 0.547 nan 8.240 nan 0.000 0.444 151 V N 1.700 121.472 119.914 -0.238 0.000 3.049 151 V HA 0.915 5.034 4.120 -0.001 0.000 0.309 151 V C -1.312 174.626 176.094 -0.260 0.000 1.148 151 V CA -1.188 60.926 62.300 -0.311 0.000 0.990 151 V CB 2.042 33.481 31.823 -0.639 0.000 1.039 151 V HN 0.891 nan 8.190 nan 0.000 0.430 152 L N 2.430 123.605 121.223 -0.081 0.000 2.482 152 L HA 0.794 5.134 4.340 -0.001 0.000 0.263 152 L C -0.974 176.005 176.870 0.181 0.000 0.957 152 L CA -0.511 54.336 54.840 0.013 0.000 0.836 152 L CB 2.075 44.052 42.059 -0.136 0.000 1.324 152 L HN 1.075 nan 8.230 nan 0.000 0.406 153 K N 1.504 122.030 120.400 0.209 0.000 2.378 153 K HA 0.512 4.832 4.320 -0.001 0.000 0.252 153 K C -0.325 176.231 176.600 -0.074 0.000 0.931 153 K CA -0.187 56.124 56.287 0.040 0.000 0.794 153 K CB 1.998 34.428 32.500 -0.116 0.000 1.181 153 K HN 0.576 nan 8.250 nan 0.000 0.425 154 S N 0.854 116.501 115.700 -0.088 0.000 2.535 154 S HA 0.042 4.512 4.470 -0.001 0.000 0.214 154 S C 0.634 175.187 174.600 -0.078 0.000 0.980 154 S CA 0.184 58.309 58.200 -0.126 0.000 0.907 154 S CB 0.220 63.360 63.200 -0.101 0.000 0.790 154 S HN 0.750 nan 8.310 nan 0.000 0.510 155 T N 0.659 115.182 114.554 -0.051 0.000 2.647 155 T HA 0.495 4.845 4.350 -0.001 0.000 0.295 155 T C -1.482 173.197 174.700 -0.035 0.000 1.126 155 T CA -0.429 61.661 62.100 -0.016 0.000 1.040 155 T CB 0.674 69.550 68.868 0.014 0.000 1.472 155 T HN 0.062 nan 8.240 nan 0.000 0.500 156 N N 0.447 119.147 118.700 0.001 0.000 2.746 156 N HA -0.113 4.626 4.740 -0.001 0.000 0.250 156 N C -1.253 174.232 175.510 -0.040 0.000 1.055 156 N CA 1.286 54.329 53.050 -0.011 0.000 0.699 156 N CB -1.278 37.178 38.487 -0.052 0.000 0.919 156 N HN 0.646 nan 8.380 nan 0.000 0.548 157 S N -0.363 115.341 115.700 0.006 0.000 2.543 157 S HA 0.676 5.146 4.470 -0.001 0.000 0.271 157 S C -1.356 173.287 174.600 0.073 0.000 1.148 157 S CA -0.654 57.545 58.200 -0.001 0.000 0.914 157 S CB 1.180 64.356 63.200 -0.040 0.000 1.096 157 S HN 0.237 nan 8.310 nan 0.000 0.471 158 Q N 2.042 121.889 119.800 0.078 0.000 2.495 158 Q HA 0.722 5.062 4.340 -0.001 0.000 0.287 158 Q C -1.846 174.223 176.000 0.114 0.000 1.078 158 Q CA -0.877 54.996 55.803 0.117 0.000 0.793 158 Q CB 2.320 31.176 28.738 0.197 0.000 1.459 158 Q HN 0.539 nan 8.270 nan 0.000 0.422 159 F N 2.646 122.515 119.950 -0.135 0.000 2.991 159 F HA 0.532 5.059 4.527 -0.000 0.000 0.355 159 F C -2.044 173.771 175.800 0.026 0.000 1.262 159 F CA -0.349 57.553 58.000 -0.164 0.000 1.127 159 F CB 1.082 40.000 39.000 -0.136 0.000 1.447 159 F HN 0.671 nan 8.300 nan 0.000 0.584 160 W N 3.290 124.341 121.300 -0.414 0.000 3.153 160 W HA 0.545 5.205 4.660 -0.001 0.000 0.316 160 W C 0.189 176.456 176.519 -0.419 0.000 1.255 160 W CA -1.387 55.651 57.345 -0.512 0.000 1.192 160 W CB 1.139 30.033 29.460 -0.944 0.000 1.400 160 W HN 1.243 nan 8.180 nan 0.000 0.568 161 G N 1.554 110.288 108.800 -0.109 0.000 2.182 161 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.248 161 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.248 161 G C -0.638 174.115 174.900 -0.245 0.000 1.042 161 G CA 0.280 45.361 45.100 -0.032 0.000 0.775 161 G HN 1.008 nan 8.290 nan 0.000 0.501 162 F N -1.358 118.412 119.950 -0.301 0.000 2.408 162 F HA 0.793 5.319 4.527 -0.000 0.000 0.325 162 F C 0.711 176.447 175.800 -0.107 0.000 1.082 162 F CA -2.414 55.431 58.000 -0.259 0.000 1.032 162 F CB 0.754 39.513 39.000 -0.402 0.000 1.259 162 F HN 0.121 nan 8.300 nan 0.000 0.503 163 L N 2.860 124.153 121.223 0.117 0.000 2.540 163 L HA 0.234 4.573 4.340 -0.001 0.000 0.276 163 L C -0.330 176.592 176.870 0.085 0.000 1.212 163 L CA 0.217 55.099 54.840 0.069 0.000 0.893 163 L CB 0.189 42.311 42.059 0.105 0.000 1.138 163 L HN 0.734 nan 8.230 nan 0.000 0.491 164 R N 4.130 124.635 120.500 0.009 0.000 2.637 164 R HA 0.574 4.914 4.340 -0.001 0.000 0.291 164 R C -1.292 175.039 176.300 0.053 0.000 0.963 164 R CA -0.802 55.315 56.100 0.028 0.000 0.901 164 R CB 1.758 32.023 30.300 -0.059 0.000 1.160 164 R HN 0.788 nan 8.270 nan 0.000 0.457 165 D N 0.011 120.460 120.400 0.082 0.000 3.145 165 D HA -0.079 4.561 4.640 -0.001 0.000 0.345 165 D C 0.145 176.467 176.300 0.037 0.000 1.391 165 D CA -0.628 53.415 54.000 0.071 0.000 0.930 165 D CB 0.027 40.899 40.800 0.120 0.000 1.451 165 D HN 0.408 nan 8.370 nan 0.000 0.555 166 E N -0.456 119.719 120.200 -0.043 0.000 2.494 166 E HA -0.035 4.315 4.350 -0.001 0.000 0.193 166 E C 0.275 176.677 176.600 -0.330 0.000 1.074 166 E CA 0.427 56.713 56.400 -0.191 0.000 0.867 166 E CB -0.506 29.041 29.700 -0.255 0.000 0.924 166 E HN 0.552 nan 8.360 nan 0.000 0.502 167 Y N 0.985 121.307 120.300 0.036 0.000 2.458 167 Y HA 0.210 4.760 4.550 -0.001 0.000 0.256 167 Y C 0.615 176.547 175.900 0.052 0.000 1.159 167 Y CA 0.127 58.251 58.100 0.039 0.000 1.261 167 Y CB 0.684 39.168 38.460 0.039 0.000 1.119 167 Y HN -0.148 nan 8.280 nan 0.000 0.524 168 T N 0.088 114.741 114.554 0.166 0.000 2.806 168 T HA 0.265 4.615 4.350 -0.001 0.000 0.290 168 T C 1.058 175.829 174.700 0.117 0.000 0.966 168 T CA 0.120 62.320 62.100 0.167 0.000 1.060 168 T CB 1.317 70.302 68.868 0.194 0.000 0.927 168 T HN 0.339 nan 8.240 nan 0.000 0.485 169 T N -0.041 114.582 114.554 0.115 0.000 2.986 169 T HA 0.205 4.555 4.350 -0.001 0.000 0.264 169 T C 0.513 175.270 174.700 0.094 0.000 0.964 169 T CA -0.491 61.655 62.100 0.077 0.000 0.895 169 T CB -0.106 68.785 68.868 0.038 0.000 1.163 169 T HN 0.300 nan 8.240 nan 0.000 0.517 170 L N 2.958 124.267 121.223 0.143 0.000 2.628 170 L HA 0.363 4.703 4.340 -0.001 0.000 0.274 170 L C 0.234 177.270 176.870 0.276 0.000 1.209 170 L CA 0.096 55.038 54.840 0.171 0.000 0.930 170 L CB 0.120 42.250 42.059 0.118 0.000 1.183 170 L HN 0.017 nan 8.230 nan 0.000 0.492 171 K N 4.424 124.938 120.400 0.190 0.000 2.368 171 K HA 0.124 4.443 4.320 -0.001 0.000 0.282 171 K C -0.162 176.598 176.600 0.267 0.000 1.035 171 K CA 0.148 56.546 56.287 0.186 0.000 0.973 171 K CB 0.317 32.894 32.500 0.127 0.000 0.957 171 K HN 0.606 nan 8.250 nan 0.000 0.474 172 E N 1.233 121.541 120.200 0.181 0.000 2.418 172 E HA 0.056 4.405 4.350 -0.001 0.000 0.261 172 E C -0.195 176.409 176.600 0.007 0.000 1.070 172 E CA 0.256 56.697 56.400 0.068 0.000 0.931 172 E CB 0.890 30.480 29.700 -0.183 0.000 0.954 172 E HN 0.514 nan 8.360 nan 0.000 0.439 173 T N 0.985 115.454 114.554 -0.143 0.000 2.923 173 T HA 0.254 4.604 4.350 -0.001 0.000 0.311 173 T C -0.742 173.927 174.700 -0.051 0.000 1.183 173 T CA -0.674 61.461 62.100 0.058 0.000 1.020 173 T CB 0.682 69.660 68.868 0.183 0.000 1.165 173 T HN 0.606 nan 8.240 nan 0.000 0.482 174 W N 1.488 122.926 121.300 0.230 0.000 2.975 174 W HA 0.278 4.938 4.660 -0.001 0.000 0.316 174 W C -0.041 176.591 176.519 0.188 0.000 1.131 174 W CA -0.258 57.231 57.345 0.240 0.000 1.624 174 W CB 0.708 30.238 29.460 0.115 0.000 1.038 174 W HN 0.586 nan 8.180 nan 0.000 0.571 175 D N 0.869 121.469 120.400 0.333 0.000 2.696 175 D HA 0.306 4.946 4.640 -0.001 0.000 0.251 175 D C -0.435 175.982 176.300 0.194 0.000 1.188 175 D CA -0.115 54.020 54.000 0.225 0.000 0.876 175 D CB 1.221 42.141 40.800 0.200 0.000 1.334 175 D HN -0.029 nan 8.370 nan 0.000 0.540 176 R N 2.086 122.667 120.500 0.136 0.000 2.734 176 R HA 0.576 4.915 4.340 -0.001 0.000 0.271 176 R C -1.071 175.238 176.300 0.014 0.000 1.021 176 R CA -0.886 55.281 56.100 0.113 0.000 0.893 176 R CB 0.518 30.904 30.300 0.143 0.000 1.244 176 R HN 0.219 nan 8.270 nan 0.000 0.464 177 I N 1.582 122.113 120.570 -0.065 0.000 2.529 177 I HA 0.166 4.335 4.170 -0.001 0.000 0.284 177 I C -0.533 175.532 176.117 -0.086 0.000 1.082 177 I CA -0.637 60.556 61.300 -0.177 0.000 1.406 177 I CB 1.189 38.939 38.000 -0.417 0.000 1.405 177 I HN 0.387 nan 8.210 nan 0.000 0.548 178 L N 6.668 127.848 121.223 -0.072 0.000 2.343 178 L HA 0.551 4.891 4.340 -0.001 0.000 0.278 178 L C -0.566 176.340 176.870 0.061 0.000 0.996 178 L CA 0.334 55.185 54.840 0.019 0.000 0.831 178 L CB 1.417 43.512 42.059 0.059 0.000 1.232 178 L HN 0.537 nan 8.230 nan 0.000 0.413 179 S N 2.790 118.489 115.700 -0.002 0.000 2.548 179 S HA 0.905 5.374 4.470 -0.001 0.000 0.286 179 S C -0.887 173.677 174.600 -0.059 0.000 1.098 179 S CA -0.232 57.944 58.200 -0.039 0.000 0.930 179 S CB 1.557 64.727 63.200 -0.050 0.000 1.070 179 S HN 0.850 nan 8.310 nan 0.000 0.480 180 T N 1.787 116.263 114.554 -0.130 0.000 2.786 180 T HA 0.393 4.743 4.350 -0.001 0.000 0.316 180 T C -2.284 172.328 174.700 -0.146 0.000 1.503 180 T CA -0.670 61.353 62.100 -0.129 0.000 1.019 180 T CB 1.183 69.982 68.868 -0.115 0.000 1.415 180 T HN 0.560 nan 8.240 nan 0.000 0.496 181 D N 1.451 121.793 120.400 -0.098 0.000 2.225 181 D HA 0.544 5.184 4.640 -0.001 0.000 0.249 181 D C -0.384 175.882 176.300 -0.056 0.000 1.052 181 D CA -0.124 53.830 54.000 -0.077 0.000 0.909 181 D CB 1.845 42.615 40.800 -0.049 0.000 1.186 181 D HN 0.301 nan 8.370 nan 0.000 0.431 182 V N 1.854 121.746 119.914 -0.036 0.000 2.417 182 V HA 0.230 4.349 4.120 -0.001 0.000 0.291 182 V C -0.296 175.826 176.094 0.047 0.000 1.024 182 V CA -0.673 61.644 62.300 0.029 0.000 0.861 182 V CB 1.920 33.775 31.823 0.054 0.000 0.985 182 V HN 0.434 nan 8.190 nan 0.000 0.436 183 D N 3.610 124.049 120.400 0.065 0.000 2.391 183 D HA 0.741 5.381 4.640 -0.001 0.000 0.245 183 D C -0.655 175.629 176.300 -0.027 0.000 1.069 183 D CA -0.184 53.828 54.000 0.019 0.000 0.831 183 D CB 2.061 42.863 40.800 0.002 0.000 1.204 183 D HN 0.764 nan 8.370 nan 0.000 0.503 184 A N 2.730 125.495 122.820 -0.093 0.000 2.408 184 A HA 0.641 4.960 4.320 -0.001 0.000 0.295 184 A C -0.791 176.693 177.584 -0.166 0.000 1.040 184 A CA -0.647 51.203 52.037 -0.311 0.000 0.707 184 A CB 1.587 20.275 19.000 -0.520 0.000 1.235 184 A HN 0.375 nan 8.150 nan 0.000 0.418 185 T N 2.706 117.134 114.554 -0.210 0.000 2.809 185 T HA 0.550 4.900 4.350 -0.001 0.000 0.284 185 T C -0.867 173.790 174.700 -0.072 0.000 0.992 185 T CA -0.025 61.938 62.100 -0.227 0.000 0.957 185 T CB 0.243 68.997 68.868 -0.190 0.000 0.942 185 T HN 0.699 nan 8.240 nan 0.000 0.439 186 W N 2.614 123.820 121.300 -0.157 0.000 2.429 186 W HA 0.711 5.371 4.660 -0.001 0.000 0.314 186 W C -0.179 176.203 176.519 -0.228 0.000 1.062 186 W CA -1.242 55.960 57.345 -0.238 0.000 1.211 186 W CB 0.634 29.889 29.460 -0.342 0.000 1.305 186 W HN 0.497 nan 8.180 nan 0.000 0.476 187 Q N 3.236 122.988 119.800 -0.080 0.000 2.303 187 Q HA 0.305 4.644 4.340 -0.001 0.000 0.257 187 Q C -1.018 174.952 176.000 -0.050 0.000 0.941 187 Q CA -0.499 55.276 55.803 -0.047 0.000 0.931 187 Q CB 0.810 29.543 28.738 -0.008 0.000 1.215 187 Q HN 0.632 nan 8.270 nan 0.000 0.437 188 W N 3.191 124.567 121.300 0.126 0.000 2.237 188 W HA 0.249 4.909 4.660 -0.000 0.000 0.335 188 W C 0.260 176.730 176.519 -0.083 0.000 1.230 188 W CA -0.450 56.961 57.345 0.110 0.000 1.253 188 W CB 0.526 30.172 29.460 0.311 0.000 1.129 188 W HN 0.527 nan 8.180 nan 0.000 0.590 189 K N 3.263 123.691 120.400 0.046 0.000 2.489 189 K HA -0.124 4.196 4.320 -0.001 0.000 0.278 189 K C 0.657 177.026 176.600 -0.384 0.000 1.000 189 K CA -0.234 55.959 56.287 -0.156 0.000 1.012 189 K CB 0.329 32.726 32.500 -0.172 0.000 0.903 189 K HN 0.464 nan 8.250 nan 0.000 0.485 190 N N 3.217 121.787 118.700 -0.216 0.000 2.293 190 N HA -0.109 4.630 4.740 -0.001 0.000 0.253 190 N C -1.146 174.157 175.510 -0.345 0.000 1.248 190 N CA 0.677 53.622 53.050 -0.176 0.000 0.845 190 N CB 0.128 38.581 38.487 -0.056 0.000 1.073 190 N HN 0.349 nan 8.380 nan 0.000 0.464 191 F N 0.370 120.358 119.950 0.063 0.000 2.458 191 F HA 0.193 4.720 4.527 -0.000 0.000 0.330 191 F C 1.795 177.622 175.800 0.045 0.000 1.082 191 F CA -0.697 57.336 58.000 0.055 0.000 0.995 191 F CB 1.621 40.656 39.000 0.058 0.000 1.170 191 F HN 0.533 nan 8.300 nan 0.000 0.478 192 S N 0.192 116.032 115.700 0.234 0.000 2.436 192 S HA 0.452 4.922 4.470 -0.001 0.000 0.228 192 S C 0.717 175.386 174.600 0.115 0.000 1.014 192 S CA 0.536 58.817 58.200 0.135 0.000 0.950 192 S CB -0.229 63.033 63.200 0.105 0.000 0.784 192 S HN 1.020 nan 8.310 nan 0.000 0.504 193 G N -0.326 108.551 108.800 0.129 0.000 2.428 193 G HA2 0.432 4.392 3.960 -0.001 0.000 0.304 193 G HA3 0.432 4.392 3.960 -0.001 0.000 0.304 193 G C -0.032 174.892 174.900 0.041 0.000 1.303 193 G CA -0.379 44.761 45.100 0.068 0.000 0.825 193 G HN 0.143 nan 8.290 nan 0.000 0.484 194 L N -0.345 120.879 121.223 0.002 0.000 2.043 194 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 194 L C 3.102 179.954 176.870 -0.030 0.000 1.075 194 L CA 2.364 57.186 54.840 -0.030 0.000 0.752 194 L CB -0.173 41.865 42.059 -0.036 0.000 0.891 194 L HN 0.725 nan 8.230 nan 0.000 0.432 195 Q N 0.426 120.221 119.800 -0.008 0.000 1.998 195 Q HA -0.313 4.026 4.340 -0.001 0.000 0.209 195 Q C 2.009 178.011 176.000 0.004 0.000 1.002 195 Q CA 2.273 58.073 55.803 -0.005 0.000 0.858 195 Q CB -0.308 28.436 28.738 0.010 0.000 0.932 195 Q HN 0.372 nan 8.270 nan 0.000 0.416 196 E N -1.182 119.054 120.200 0.060 0.000 2.118 196 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 196 E C 1.872 178.513 176.600 0.069 0.000 0.992 196 E CA 1.344 57.829 56.400 0.141 0.000 0.804 196 E CB 0.037 29.915 29.700 0.296 0.000 0.741 196 E HN 0.268 nan 8.360 nan 0.000 0.458 197 V N 0.979 120.832 119.914 -0.103 0.000 2.358 197 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 197 V C 2.218 178.246 176.094 -0.109 0.000 1.047 197 V CA 1.777 63.903 62.300 -0.291 0.000 1.035 197 V CB -0.380 31.240 31.823 -0.337 0.000 0.658 197 V HN 0.254 nan 8.190 nan 0.000 0.452 198 R N 0.983 121.438 120.500 -0.075 0.000 2.115 198 R HA -0.101 4.238 4.340 -0.001 0.000 0.230 198 R C 2.268 178.511 176.300 -0.095 0.000 1.111 198 R CA 1.587 57.652 56.100 -0.059 0.000 0.976 198 R CB -0.600 29.668 30.300 -0.052 0.000 0.870 198 R HN 0.657 nan 8.270 nan 0.000 0.445 199 S N -0.205 115.408 115.700 -0.144 0.000 2.603 199 S HA -0.021 4.449 4.470 -0.001 0.000 0.220 199 S C 0.791 175.109 174.600 -0.470 0.000 0.967 199 S CA 0.389 58.434 58.200 -0.259 0.000 0.920 199 S CB -0.153 62.891 63.200 -0.261 0.000 0.773 199 S HN 0.442 nan 8.310 nan 0.000 0.529 200 H N -0.330 118.623 119.070 -0.195 0.000 2.594 200 H HA 0.422 4.978 4.556 -0.001 0.000 0.279 200 H C 1.596 176.619 175.328 -0.510 0.000 1.042 200 H CA 0.008 55.849 56.048 -0.345 0.000 1.177 200 H CB 0.310 29.815 29.762 -0.429 0.000 1.524 200 H HN 0.162 nan 8.280 nan 0.000 0.537 201 V N 1.799 121.610 119.914 -0.171 0.000 2.250 201 V HA -0.257 3.863 4.120 -0.001 0.000 0.253 201 V C -0.513 175.548 176.094 -0.056 0.000 1.065 201 V CA 2.285 64.575 62.300 -0.018 0.000 1.039 201 V CB -0.950 30.898 31.823 0.041 0.000 0.647 201 V HN 0.420 nan 8.190 nan 0.000 0.446 202 P HA -0.122 nan 4.420 nan 0.000 0.225 202 P C 1.334 178.630 177.300 -0.007 0.000 1.148 202 P CA 1.158 64.253 63.100 -0.007 0.000 0.779 202 P CB -0.099 31.599 31.700 -0.003 0.000 0.780 203 K N -1.899 118.418 120.400 -0.138 0.000 2.296 203 K HA -0.003 4.317 4.320 -0.001 0.000 0.200 203 K C 1.622 178.276 176.600 0.090 0.000 1.048 203 K CA 0.867 57.123 56.287 -0.052 0.000 0.966 203 K CB -0.435 32.029 32.500 -0.061 0.000 0.754 203 K HN 0.147 nan 8.250 nan 0.000 0.466 204 F N 2.674 122.729 119.950 0.176 0.000 2.026 204 F HA -0.208 4.318 4.527 -0.001 0.000 0.296 204 F C 2.089 178.111 175.800 0.370 0.000 1.133 204 F CA 1.352 59.508 58.000 0.260 0.000 1.188 204 F CB -0.919 38.108 39.000 0.044 0.000 0.968 204 F HN 0.009 nan 8.300 nan 0.000 0.476 205 D N -0.021 120.639 120.400 0.434 0.000 2.144 205 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 205 D C 2.300 178.860 176.300 0.434 0.000 0.984 205 D CA 1.484 55.724 54.000 0.399 0.000 0.834 205 D CB -0.698 40.255 40.800 0.255 0.000 0.955 205 D HN 0.241 nan 8.370 nan 0.000 0.465 206 A N 0.245 123.245 122.820 0.299 0.000 1.930 206 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 206 A C 2.333 180.020 177.584 0.171 0.000 1.175 206 A CA 1.894 54.055 52.037 0.206 0.000 0.627 206 A CB -0.714 18.364 19.000 0.131 0.000 0.815 206 A HN 0.222 nan 8.150 nan 0.000 0.443 207 T N -1.713 112.987 114.554 0.244 0.000 2.857 207 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 207 T C 1.485 176.114 174.700 -0.119 0.000 1.048 207 T CA 1.223 63.334 62.100 0.020 0.000 1.139 207 T CB -0.347 68.567 68.868 0.076 0.000 0.874 207 T HN 0.776 nan 8.240 nan 0.000 0.455 208 W N 2.424 123.780 121.300 0.095 0.000 2.338 208 W HA -0.099 4.560 4.660 -0.000 0.000 0.304 208 W C 2.467 178.977 176.519 -0.016 0.000 1.212 208 W CA 1.253 58.675 57.345 0.128 0.000 1.264 208 W CB -0.479 29.244 29.460 0.438 0.000 1.142 208 W HN 0.221 nan 8.180 nan 0.000 0.512 209 A N 0.089 122.881 122.820 -0.047 0.000 1.877 209 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 209 A C 1.922 179.300 177.584 -0.344 0.000 1.186 209 A CA 2.494 54.321 52.037 -0.350 0.000 0.620 209 A CB -1.445 17.565 19.000 0.016 0.000 0.822 209 A HN 0.343 nan 8.150 nan 0.000 0.443 210 T N 0.295 114.708 114.554 -0.234 0.000 2.674 210 T HA -0.057 4.293 4.350 -0.001 0.000 0.265 210 T C 2.255 176.758 174.700 -0.327 0.000 1.039 210 T CA 1.786 63.745 62.100 -0.237 0.000 1.150 210 T CB -0.543 68.204 68.868 -0.202 0.000 0.864 210 T HN 0.617 nan 8.240 nan 0.000 0.427 211 A N 1.543 124.064 122.820 -0.499 0.000 1.917 211 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 211 A C 2.285 179.659 177.584 -0.349 0.000 1.182 211 A CA 2.126 53.842 52.037 -0.535 0.000 0.633 211 A CB -0.638 17.739 19.000 -1.037 0.000 0.819 211 A HN 0.446 nan 8.150 nan 0.000 0.448 212 R N -0.258 119.961 120.500 -0.469 0.000 2.081 212 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 212 R C 2.295 178.453 176.300 -0.236 0.000 1.131 212 R CA 1.788 57.660 56.100 -0.380 0.000 0.960 212 R CB -0.263 29.640 30.300 -0.660 0.000 0.856 212 R HN 0.772 nan 8.270 nan 0.000 0.436 213 E N -0.131 119.922 120.200 -0.245 0.000 2.107 213 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 213 E C 1.808 178.350 176.600 -0.096 0.000 0.982 213 E CA 1.063 57.373 56.400 -0.151 0.000 0.809 213 E CB 0.097 29.711 29.700 -0.144 0.000 0.756 213 E HN 0.202 nan 8.360 nan 0.000 0.459 214 V N 1.539 121.388 119.914 -0.108 0.000 2.380 214 V HA -0.287 3.833 4.120 -0.001 0.000 0.251 214 V C 2.358 178.432 176.094 -0.033 0.000 1.063 214 V CA 2.284 64.540 62.300 -0.073 0.000 1.055 214 V CB -0.793 30.977 31.823 -0.089 0.000 0.657 214 V HN 0.426 nan 8.190 nan 0.000 0.455 215 T N 0.066 114.611 114.554 -0.015 0.000 2.701 215 T HA -0.114 4.236 4.350 -0.001 0.000 0.263 215 T C 1.852 176.581 174.700 0.049 0.000 1.040 215 T CA 1.280 63.404 62.100 0.040 0.000 1.147 215 T CB -0.305 68.619 68.868 0.093 0.000 0.865 215 T HN 0.131 nan 8.240 nan 0.000 0.426 216 L N 1.432 122.664 121.223 0.015 0.000 1.956 216 L HA -0.082 4.257 4.340 -0.001 0.000 0.216 216 L C 2.485 179.404 176.870 0.081 0.000 1.073 216 L CA 1.820 56.688 54.840 0.047 0.000 0.762 216 L CB -1.186 40.873 42.059 -0.001 0.000 0.889 216 L HN 0.232 nan 8.230 nan 0.000 0.433 217 K N -1.202 119.213 120.400 0.024 0.000 2.044 217 K HA -0.197 4.123 4.320 -0.001 0.000 0.210 217 K C 1.909 178.513 176.600 0.006 0.000 1.049 217 K CA 2.164 58.457 56.287 0.010 0.000 0.927 217 K CB -0.152 32.338 32.500 -0.016 0.000 0.713 217 K HN 0.355 nan 8.250 nan 0.000 0.443 218 T N 0.596 115.153 114.554 0.004 0.000 2.708 218 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 218 T C 1.422 176.115 174.700 -0.012 0.000 1.037 218 T CA 1.404 63.493 62.100 -0.018 0.000 1.146 218 T CB -0.462 68.382 68.868 -0.039 0.000 0.865 218 T HN 0.325 nan 8.240 nan 0.000 0.435 219 F N 2.481 122.386 119.950 -0.074 0.000 2.069 219 F HA -0.095 4.431 4.527 -0.000 0.000 0.298 219 F C 2.491 178.259 175.800 -0.053 0.000 1.113 219 F CA 1.244 59.202 58.000 -0.070 0.000 1.214 219 F CB -0.749 38.212 39.000 -0.066 0.000 0.978 219 F HN 0.147 nan 8.300 nan 0.000 0.474 220 A N -0.208 122.571 122.820 -0.067 0.000 1.877 220 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 220 A C 2.131 179.609 177.584 -0.177 0.000 1.186 220 A CA 2.008 53.961 52.037 -0.141 0.000 0.620 220 A CB -0.894 18.113 19.000 0.011 0.000 0.822 220 A HN 0.585 nan 8.150 nan 0.000 0.443 221 E N -0.543 119.588 120.200 -0.116 0.000 2.299 221 E HA -0.032 4.318 4.350 -0.001 0.000 0.193 221 E C -0.116 176.424 176.600 -0.100 0.000 0.998 221 E CA 0.097 56.443 56.400 -0.090 0.000 0.851 221 E CB 0.072 29.741 29.700 -0.052 0.000 0.795 221 E HN 0.578 nan 8.360 nan 0.000 0.492 222 D N 0.500 120.820 120.400 -0.132 0.000 2.345 222 D HA -0.012 4.627 4.640 -0.001 0.000 0.247 222 D C -0.386 175.849 176.300 -0.109 0.000 1.108 222 D CA -0.010 53.928 54.000 -0.102 0.000 0.894 222 D CB 0.584 41.319 40.800 -0.107 0.000 1.203 222 D HN -0.161 nan 8.370 nan 0.000 0.430 223 N N 2.448 121.116 118.700 -0.053 0.000 3.105 223 N HA 0.109 4.848 4.740 -0.001 0.000 0.256 223 N C -1.239 174.267 175.510 -0.007 0.000 1.174 223 N CA -0.191 52.842 53.050 -0.028 0.000 1.030 223 N CB 0.145 38.640 38.487 0.015 0.000 1.305 223 N HN 0.152 nan 8.380 nan 0.000 0.509 224 S N 0.124 115.799 115.700 -0.042 0.000 2.672 224 S HA 0.664 5.134 4.470 -0.001 0.000 0.276 224 S C 0.861 175.449 174.600 -0.020 0.000 1.207 224 S CA -0.430 57.753 58.200 -0.029 0.000 1.002 224 S CB 1.166 64.337 63.200 -0.048 0.000 0.998 224 S HN 0.520 nan 8.310 nan 0.000 0.542 225 A N 1.516 124.301 122.820 -0.058 0.000 2.348 225 A HA 0.522 4.842 4.320 -0.001 0.000 0.224 225 A C 0.433 177.983 177.584 -0.057 0.000 1.227 225 A CA -0.116 51.832 52.037 -0.148 0.000 0.885 225 A CB 0.101 18.827 19.000 -0.456 0.000 0.933 225 A HN 0.489 nan 8.150 nan 0.000 0.506 226 S N -1.061 114.619 115.700 -0.034 0.000 2.649 226 S HA 0.346 4.816 4.470 -0.001 0.000 0.274 226 S C 0.842 175.415 174.600 -0.044 0.000 1.176 226 S CA -0.450 57.744 58.200 -0.011 0.000 0.988 226 S CB 1.399 64.581 63.200 -0.030 0.000 1.071 226 S HN 0.110 nan 8.310 nan 0.000 0.478 227 V N 5.064 124.930 119.914 -0.079 0.000 2.392 227 V HA -0.209 3.911 4.120 -0.001 0.000 0.249 227 V C 2.346 178.415 176.094 -0.042 0.000 1.059 227 V CA 1.986 64.247 62.300 -0.065 0.000 1.051 227 V CB -0.676 31.093 31.823 -0.091 0.000 0.658 227 V HN 0.770 nan 8.190 nan 0.000 0.455 228 Q N 0.467 120.247 119.800 -0.034 0.000 2.077 228 Q HA -0.188 4.152 4.340 -0.001 0.000 0.206 228 Q C 2.364 178.372 176.000 0.014 0.000 0.989 228 Q CA 2.237 58.035 55.803 -0.010 0.000 0.853 228 Q CB -0.828 27.901 28.738 -0.015 0.000 0.907 228 Q HN 0.660 nan 8.270 nan 0.000 0.418 229 A N -0.228 122.591 122.820 -0.003 0.000 1.902 229 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 229 A C 2.248 179.858 177.584 0.042 0.000 1.181 229 A CA 1.967 54.017 52.037 0.022 0.000 0.623 229 A CB -0.901 18.094 19.000 -0.008 0.000 0.818 229 A HN 0.411 nan 8.150 nan 0.000 0.443 230 T N 0.320 114.868 114.554 -0.009 0.000 2.857 230 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 230 T C 1.930 176.573 174.700 -0.095 0.000 1.048 230 T CA 1.684 63.759 62.100 -0.041 0.000 1.139 230 T CB -0.334 68.503 68.868 -0.051 0.000 0.874 230 T HN 0.503 nan 8.240 nan 0.000 0.455 231 M N -0.062 119.471 119.600 -0.113 0.000 2.117 231 M HA -0.059 4.420 4.480 -0.001 0.000 0.262 231 M C 2.186 178.376 176.300 -0.184 0.000 1.065 231 M CA 1.657 56.791 55.300 -0.277 0.000 1.114 231 M CB -0.651 31.846 32.600 -0.171 0.000 1.361 231 M HN 0.190 nan 8.290 nan 0.000 0.408 232 Y N 1.912 122.138 120.300 -0.123 0.000 2.181 232 Y HA -0.205 4.345 4.550 -0.001 0.000 0.288 232 Y C 2.232 178.094 175.900 -0.063 0.000 1.146 232 Y CA 1.666 59.729 58.100 -0.062 0.000 1.164 232 Y CB -0.131 38.308 38.460 -0.036 0.000 0.982 232 Y HN 0.083 nan 8.280 nan 0.000 0.515 233 K N -0.419 119.943 120.400 -0.064 0.000 2.103 233 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 233 K C 2.044 178.536 176.600 -0.181 0.000 1.048 233 K CA 1.997 58.206 56.287 -0.129 0.000 0.930 233 K CB -0.358 32.112 32.500 -0.050 0.000 0.716 233 K HN 0.443 nan 8.250 nan 0.000 0.444 234 M N 0.494 119.973 119.600 -0.201 0.000 2.099 234 M HA -0.119 4.361 4.480 -0.001 0.000 0.262 234 M C 2.512 178.773 176.300 -0.066 0.000 1.067 234 M CA 1.616 56.817 55.300 -0.166 0.000 1.124 234 M CB -0.395 31.993 32.600 -0.353 0.000 1.353 234 M HN 0.188 nan 8.290 nan 0.000 0.410 235 A N -0.013 122.768 122.820 -0.065 0.000 1.873 235 A HA -0.207 4.113 4.320 -0.001 0.000 0.215 235 A C 1.969 179.470 177.584 -0.139 0.000 1.186 235 A CA 1.928 53.982 52.037 0.029 0.000 0.616 235 A CB -0.817 18.218 19.000 0.060 0.000 0.823 235 A HN 0.532 nan 8.150 nan 0.000 0.442 236 E N -0.381 119.632 120.200 -0.312 0.000 2.070 236 E HA -0.297 4.053 4.350 -0.001 0.000 0.197 236 E C 2.200 178.701 176.600 -0.166 0.000 1.004 236 E CA 1.776 58.003 56.400 -0.288 0.000 0.805 236 E CB -0.167 29.295 29.700 -0.396 0.000 0.744 236 E HN 0.752 nan 8.360 nan 0.000 0.451 237 Q N -0.222 119.492 119.800 -0.142 0.000 2.170 237 Q HA -0.142 4.198 4.340 -0.001 0.000 0.203 237 Q C 2.248 178.181 176.000 -0.111 0.000 0.976 237 Q CA 1.238 56.976 55.803 -0.108 0.000 0.858 237 Q CB -0.001 28.680 28.738 -0.095 0.000 0.907 237 Q HN 0.422 nan 8.270 nan 0.000 0.433 238 I N 0.174 120.676 120.570 -0.114 0.000 2.286 238 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 238 I C 2.049 178.077 176.117 -0.149 0.000 1.104 238 I CA 0.878 62.086 61.300 -0.154 0.000 1.397 238 I CB -0.114 37.783 38.000 -0.171 0.000 1.072 238 I HN 0.201 nan 8.210 nan 0.000 0.417 239 L N 0.515 121.665 121.223 -0.121 0.000 2.079 239 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 239 L C 2.771 179.586 176.870 -0.091 0.000 1.081 239 L CA 1.379 56.155 54.840 -0.107 0.000 0.752 239 L CB -0.613 41.391 42.059 -0.091 0.000 0.896 239 L HN 0.256 nan 8.230 nan 0.000 0.433 240 A N -0.117 122.651 122.820 -0.086 0.000 2.019 240 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 240 A C 2.152 179.700 177.584 -0.061 0.000 1.164 240 A CA 1.149 53.146 52.037 -0.065 0.000 0.644 240 A CB -0.297 18.668 19.000 -0.060 0.000 0.805 240 A HN 0.384 nan 8.150 nan 0.000 0.449 241 R N -1.349 119.103 120.500 -0.079 0.000 2.334 241 R HA 0.124 4.463 4.340 -0.001 0.000 0.216 241 R C 0.101 176.361 176.300 -0.066 0.000 0.905 241 R CA 0.241 56.300 56.100 -0.069 0.000 1.064 241 R CB 0.086 30.338 30.300 -0.079 0.000 1.046 241 R HN 0.483 nan 8.270 nan 0.000 0.508 242 Q N 0.757 120.504 119.800 -0.088 0.000 2.294 242 Q HA 0.152 4.491 4.340 -0.001 0.000 0.264 242 Q C 0.181 176.149 176.000 -0.053 0.000 0.992 242 Q CA -0.256 55.508 55.803 -0.065 0.000 0.747 242 Q CB 1.643 30.311 28.738 -0.115 0.000 1.262 242 Q HN -0.239 nan 8.270 nan 0.000 0.452 243 Q N 3.015 122.812 119.800 -0.004 0.000 2.084 243 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 243 Q C 0.874 176.879 176.000 0.007 0.000 0.978 243 Q CA 1.072 56.876 55.803 0.001 0.000 0.844 243 Q CB 0.085 28.836 28.738 0.022 0.000 0.898 243 Q HN 0.673 nan 8.270 nan 0.000 0.426 244 L N 0.508 121.770 121.223 0.065 0.000 2.549 244 L HA -0.041 4.298 4.340 -0.001 0.000 0.229 244 L C 0.428 177.341 176.870 0.071 0.000 1.158 244 L CA 0.471 55.383 54.840 0.119 0.000 0.842 244 L CB -0.788 41.437 42.059 0.277 0.000 0.952 244 L HN 0.106 nan 8.230 nan 0.000 0.452 245 I N -0.250 120.249 120.570 -0.118 0.000 2.416 245 I HA 0.043 4.213 4.170 -0.001 0.000 0.288 245 I C 1.562 177.618 176.117 -0.102 0.000 1.051 245 I CA 0.123 61.289 61.300 -0.223 0.000 1.375 245 I CB 0.951 38.764 38.000 -0.310 0.000 1.407 245 I HN 0.154 nan 8.210 nan 0.000 0.516 246 E N 3.060 123.218 120.200 -0.070 0.000 2.057 246 E HA -0.016 4.334 4.350 -0.001 0.000 0.190 246 E C 0.102 176.681 176.600 -0.035 0.000 0.969 246 E CA 0.835 57.210 56.400 -0.042 0.000 0.812 246 E CB 0.440 30.126 29.700 -0.024 0.000 0.777 246 E HN 0.794 nan 8.360 nan 0.000 0.455 247 T N -1.649 112.885 114.554 -0.033 0.000 2.893 247 T HA 0.602 4.952 4.350 -0.001 0.000 0.291 247 T C -0.510 174.184 174.700 -0.010 0.000 1.028 247 T CA -0.987 61.105 62.100 -0.013 0.000 0.995 247 T CB 2.134 71.001 68.868 -0.001 0.000 1.051 247 T HN -0.183 nan 8.240 nan 0.000 0.470 248 V N 1.759 121.678 119.914 0.009 0.000 2.459 248 V HA 0.548 4.668 4.120 -0.001 0.000 0.295 248 V C -0.033 176.076 176.094 0.024 0.000 1.029 248 V CA -0.713 61.601 62.300 0.023 0.000 0.874 248 V CB 1.429 33.275 31.823 0.038 0.000 0.985 248 V HN 1.029 nan 8.190 nan 0.000 0.438 249 E N 2.927 123.103 120.200 -0.041 0.000 2.187 249 E HA 0.518 4.868 4.350 -0.001 0.000 0.268 249 E C -1.935 174.607 176.600 -0.096 0.000 0.896 249 E CA -0.572 55.815 56.400 -0.021 0.000 0.766 249 E CB 1.538 31.218 29.700 -0.034 0.000 1.142 249 E HN 0.634 nan 8.360 nan 0.000 0.408 250 Y N 1.406 121.728 120.300 0.037 0.000 2.393 250 Y HA 0.337 4.887 4.550 -0.000 0.000 0.341 250 Y C -0.114 175.796 175.900 0.017 0.000 0.988 250 Y CA -0.479 57.640 58.100 0.032 0.000 1.078 250 Y CB 2.389 40.868 38.460 0.032 0.000 1.203 250 Y HN 0.333 nan 8.280 nan 0.000 0.453 251 S N 5.039 120.842 115.700 0.172 0.000 2.756 251 S HA 0.640 5.110 4.470 -0.001 0.000 0.303 251 S C -1.644 173.008 174.600 0.085 0.000 1.135 251 S CA -0.600 57.658 58.200 0.096 0.000 1.066 251 S CB -0.037 63.186 63.200 0.038 0.000 1.008 251 S HN 0.601 nan 8.310 nan 0.000 0.482 252 L N 6.010 127.268 121.223 0.059 0.000 2.342 252 L HA 0.487 4.827 4.340 -0.001 0.000 0.276 252 L C -2.661 174.195 176.870 -0.024 0.000 0.997 252 L CA -2.144 52.707 54.840 0.019 0.000 0.838 252 L CB 1.953 44.019 42.059 0.011 0.000 1.224 252 L HN 0.405 nan 8.230 nan 0.000 0.416 253 P HA 0.153 nan 4.420 nan 0.000 0.287 253 P C -1.079 176.157 177.300 -0.107 0.000 1.294 253 P CA -0.436 62.622 63.100 -0.070 0.000 0.776 253 P CB 0.404 32.065 31.700 -0.065 0.000 0.889 254 N N 1.691 120.301 118.700 -0.151 0.000 2.439 254 N HA 0.241 4.980 4.740 -0.001 0.000 0.249 254 N C -0.618 174.640 175.510 -0.419 0.000 1.003 254 N CA -0.977 51.937 53.050 -0.226 0.000 0.942 254 N CB 0.617 38.996 38.487 -0.178 0.000 1.115 254 N HN 0.045 nan 8.380 nan 0.000 0.505 255 K N 2.694 122.932 120.400 -0.269 0.000 2.395 255 K HA -0.000 4.319 4.320 -0.001 0.000 0.283 255 K C -0.265 176.204 176.600 -0.219 0.000 1.068 255 K CA -0.029 56.115 56.287 -0.239 0.000 1.039 255 K CB 0.060 32.542 32.500 -0.030 0.000 0.924 255 K HN 0.561 nan 8.250 nan 0.000 0.468 256 H N 2.485 121.529 119.070 -0.044 0.000 2.610 256 H HA 0.056 4.612 4.556 -0.001 0.000 0.336 256 H C -0.555 174.689 175.328 -0.141 0.000 1.087 256 H CA 0.012 56.043 56.048 -0.029 0.000 1.405 256 H CB 0.432 30.114 29.762 -0.133 0.000 1.460 256 H HN 0.407 nan 8.280 nan 0.000 0.538 257 Y N 2.727 123.063 120.300 0.059 0.000 2.478 257 Y HA 0.138 4.688 4.550 -0.001 0.000 0.329 257 Y C -0.257 175.868 175.900 0.375 0.000 0.967 257 Y CA -0.675 57.466 58.100 0.068 0.000 1.255 257 Y CB 0.053 38.463 38.460 -0.082 0.000 1.103 257 Y HN 0.377 nan 8.280 nan 0.000 0.497 258 F N 1.570 121.696 119.950 0.292 0.000 2.418 258 F HA 0.208 4.735 4.527 -0.000 0.000 0.341 258 F C 1.025 177.066 175.800 0.401 0.000 1.120 258 F CA -1.416 56.760 58.000 0.294 0.000 1.232 258 F CB 0.551 39.641 39.000 0.150 0.000 1.175 258 F HN 0.399 nan 8.300 nan 0.000 0.569 259 E N 2.648 123.123 120.200 0.458 0.000 2.383 259 E HA 0.243 4.593 4.350 -0.001 0.000 0.264 259 E C -0.572 176.066 176.600 0.063 0.000 1.050 259 E CA -0.031 56.407 56.400 0.064 0.000 0.896 259 E CB 0.989 30.709 29.700 0.033 0.000 0.982 259 E HN 0.344 nan 8.360 nan 0.000 0.424 260 I N 2.018 122.560 120.570 -0.048 0.000 2.382 260 I HA 0.130 4.300 4.170 -0.001 0.000 0.286 260 I C -0.249 175.882 176.117 0.024 0.000 1.002 260 I CA -0.894 60.428 61.300 0.037 0.000 1.135 260 I CB 1.282 39.308 38.000 0.044 0.000 1.288 260 I HN 0.327 nan 8.210 nan 0.000 0.448 261 D N 7.008 127.461 120.400 0.089 0.000 2.346 261 D HA 0.196 4.836 4.640 -0.001 0.000 0.260 261 D C 0.380 176.775 176.300 0.158 0.000 1.252 261 D CA 0.246 54.308 54.000 0.104 0.000 0.895 261 D CB 1.000 41.888 40.800 0.146 0.000 1.097 261 D HN 0.484 nan 8.370 nan 0.000 0.489 262 L N 2.897 124.099 121.223 -0.035 0.000 2.769 262 L HA 0.043 4.383 4.340 -0.001 0.000 0.240 262 L C 2.082 178.640 176.870 -0.520 0.000 1.163 262 L CA -0.098 54.559 54.840 -0.306 0.000 0.962 262 L CB 0.027 41.921 42.059 -0.274 0.000 1.258 262 L HN 0.349 nan 8.230 nan 0.000 0.513 263 S N 0.441 116.009 115.700 -0.220 0.000 2.399 263 S HA -0.197 4.273 4.470 -0.001 0.000 0.231 263 S C 1.797 176.324 174.600 -0.122 0.000 1.022 263 S CA 0.634 58.755 58.200 -0.132 0.000 0.983 263 S CB -0.559 62.638 63.200 -0.005 0.000 0.803 263 S HN 0.691 nan 8.310 nan 0.000 0.480 264 W N 2.012 123.342 121.300 0.050 0.000 2.436 264 W HA -0.002 4.658 4.660 -0.001 0.000 0.261 264 W C 0.663 177.239 176.519 0.094 0.000 1.222 264 W CA 0.669 58.047 57.345 0.056 0.000 1.191 264 W CB -1.345 28.145 29.460 0.050 0.000 1.132 264 W HN 0.557 nan 8.180 nan 0.000 0.596 265 H N 1.165 119.809 119.070 -0.710 0.000 2.685 265 H HA 0.282 4.837 4.556 -0.001 0.000 0.307 265 H C 0.434 175.573 175.328 -0.315 0.000 1.017 265 H CA -0.753 54.959 56.048 -0.560 0.000 1.237 265 H CB 0.272 29.402 29.762 -1.053 0.000 1.409 265 H HN -0.047 nan 8.280 nan 0.000 0.488 266 K N 3.977 124.148 120.400 -0.380 0.000 3.156 266 K HA -0.197 4.123 4.320 -0.001 0.000 0.266 266 K C 0.743 177.255 176.600 -0.147 0.000 0.966 266 K CA 0.663 56.789 56.287 -0.268 0.000 0.719 266 K CB -1.488 30.817 32.500 -0.325 0.000 1.333 266 K HN 1.147 nan 8.250 nan 0.000 0.468 267 G N 0.429 109.161 108.800 -0.112 0.000 2.441 267 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.298 267 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.298 267 G C -0.009 174.841 174.900 -0.083 0.000 0.949 267 G CA 0.337 45.391 45.100 -0.077 0.000 1.072 267 G HN 0.284 nan 8.290 nan 0.000 0.512 268 L N -0.240 120.910 121.223 -0.121 0.000 2.349 268 L HA 0.502 4.842 4.340 -0.001 0.000 0.275 268 L C 0.330 177.143 176.870 -0.096 0.000 1.115 268 L CA -0.614 54.163 54.840 -0.104 0.000 0.820 268 L CB 1.320 43.310 42.059 -0.114 0.000 1.135 268 L HN 0.201 nan 8.230 nan 0.000 0.445 269 Q N 3.781 123.542 119.800 -0.066 0.000 2.566 269 Q HA 0.231 4.570 4.340 -0.001 0.000 0.221 269 Q C -0.180 175.789 176.000 -0.051 0.000 1.195 269 Q CA 0.283 56.058 55.803 -0.047 0.000 0.967 269 Q CB 0.094 28.814 28.738 -0.031 0.000 1.337 269 Q HN 0.607 nan 8.270 nan 0.000 0.553 270 N N 0.056 118.718 118.700 -0.063 0.000 2.143 270 N HA 0.011 4.751 4.740 -0.001 0.000 0.229 270 N C -0.447 174.997 175.510 -0.111 0.000 1.294 270 N CA 0.246 53.240 53.050 -0.093 0.000 0.883 270 N CB 0.888 39.307 38.487 -0.114 0.000 1.148 270 N HN 0.420 nan 8.380 nan 0.000 0.511 271 T N -4.883 109.638 114.554 -0.055 0.000 2.844 271 T HA 0.629 4.978 4.350 -0.001 0.000 0.274 271 T C 1.489 176.199 174.700 0.016 0.000 0.991 271 T CA -0.115 61.968 62.100 -0.029 0.000 0.983 271 T CB 0.693 69.562 68.868 0.003 0.000 1.310 271 T HN 0.031 nan 8.240 nan 0.000 0.596 272 G N 1.378 110.213 108.800 0.057 0.000 3.534 272 G HA2 -0.463 3.497 3.960 -0.001 0.000 0.278 272 G HA3 -0.463 3.497 3.960 -0.001 0.000 0.278 272 G C 1.181 176.140 174.900 0.098 0.000 0.991 272 G CA 1.903 47.062 45.100 0.098 0.000 0.904 272 G HN 0.950 nan 8.290 nan 0.000 1.258 273 K N 0.990 121.434 120.400 0.074 0.000 2.305 273 K HA 0.108 4.428 4.320 -0.001 0.000 0.199 273 K C 1.751 178.388 176.600 0.062 0.000 1.047 273 K CA 1.244 57.575 56.287 0.074 0.000 0.976 273 K CB -0.108 32.423 32.500 0.053 0.000 0.765 273 K HN 0.510 nan 8.250 nan 0.000 0.474 274 N N 0.184 118.907 118.700 0.038 0.000 2.251 274 N HA 0.181 4.920 4.740 -0.001 0.000 0.217 274 N C -0.987 174.523 175.510 0.001 0.000 1.124 274 N CA 0.029 53.092 53.050 0.021 0.000 0.843 274 N CB 1.088 39.576 38.487 0.002 0.000 1.024 274 N HN 0.088 nan 8.380 nan 0.000 0.501 275 A N 0.729 123.552 122.820 0.005 0.000 2.454 275 A HA 0.170 4.489 4.320 -0.001 0.000 0.260 275 A C 0.668 178.246 177.584 -0.010 0.000 1.106 275 A CA 0.090 52.053 52.037 -0.123 0.000 0.780 275 A CB 0.292 19.189 19.000 -0.172 0.000 1.044 275 A HN 0.379 nan 8.150 nan 0.000 0.498 276 E N 1.496 121.647 120.200 -0.081 0.000 2.467 276 E HA 0.153 4.503 4.350 -0.001 0.000 0.213 276 E C -0.777 175.917 176.600 0.158 0.000 0.823 276 E CA 0.115 56.576 56.400 0.103 0.000 1.233 276 E CB 0.983 30.722 29.700 0.065 0.000 1.233 276 E HN 0.431 nan 8.360 nan 0.000 0.585 277 V N 2.430 122.316 119.914 -0.046 0.000 2.409 277 V HA 0.383 4.503 4.120 -0.001 0.000 0.291 277 V C -1.035 175.039 176.094 -0.033 0.000 1.020 277 V CA -0.485 61.855 62.300 0.067 0.000 0.848 277 V CB 0.659 32.496 31.823 0.023 0.000 0.990 277 V HN 0.032 nan 8.190 nan 0.000 0.430 278 F N 2.100 122.128 119.950 0.131 0.000 2.598 278 F HA 0.803 5.330 4.527 -0.001 0.000 0.327 278 F C 0.458 176.331 175.800 0.121 0.000 1.057 278 F CA -1.036 57.063 58.000 0.164 0.000 0.957 278 F CB 1.835 40.981 39.000 0.242 0.000 1.278 278 F HN 0.442 nan 8.300 nan 0.000 0.484 279 A N 2.537 125.545 122.820 0.314 0.000 2.412 279 A HA 0.644 4.964 4.320 -0.001 0.000 0.334 279 A C -2.733 174.807 177.584 -0.074 0.000 1.419 279 A CA -1.701 50.407 52.037 0.117 0.000 0.930 279 A CB -0.473 18.606 19.000 0.132 0.000 1.149 279 A HN 0.347 nan 8.150 nan 0.000 0.515 280 P HA 0.084 nan 4.420 nan 0.000 0.265 280 P C -0.552 176.440 177.300 -0.513 0.000 1.193 280 P CA 0.323 62.945 63.100 -0.796 0.000 0.765 280 P CB 0.555 31.830 31.700 -0.709 0.000 0.823 281 Q N 1.750 121.212 119.800 -0.564 0.000 2.290 281 Q HA 0.217 4.556 4.340 -0.001 0.000 0.259 281 Q C 0.844 176.677 176.000 -0.278 0.000 0.941 281 Q CA -0.212 55.346 55.803 -0.408 0.000 0.912 281 Q CB 1.411 29.830 28.738 -0.532 0.000 1.244 281 Q HN 0.381 nan 8.270 nan 0.000 0.441 282 S N 1.866 117.454 115.700 -0.187 0.000 2.423 282 S HA -0.116 4.354 4.470 -0.001 0.000 0.231 282 S C 0.148 174.682 174.600 -0.109 0.000 1.014 282 S CA 1.394 59.514 58.200 -0.134 0.000 0.965 282 S CB 0.003 63.148 63.200 -0.092 0.000 0.785 282 S HN 0.806 nan 8.310 nan 0.000 0.495 283 D N -1.179 119.162 120.400 -0.098 0.000 2.720 283 D HA 0.394 5.034 4.640 -0.001 0.000 0.239 283 D C -3.177 173.107 176.300 -0.027 0.000 1.218 283 D CA -1.380 52.589 54.000 -0.052 0.000 0.748 283 D CB 0.351 41.130 40.800 -0.034 0.000 1.387 283 D HN -0.095 nan 8.370 nan 0.000 0.438 284 P HA 0.369 nan 4.420 nan 0.000 0.289 284 P C -1.012 176.325 177.300 0.062 0.000 1.299 284 P CA -0.621 62.501 63.100 0.037 0.000 0.766 284 P CB 0.380 32.117 31.700 0.062 0.000 1.226 285 N N -2.273 116.451 118.700 0.040 0.000 2.324 285 N HA 0.254 4.994 4.740 -0.001 0.000 0.285 285 N C -0.125 175.397 175.510 0.019 0.000 1.076 285 N CA -0.654 52.375 53.050 -0.034 0.000 0.864 285 N CB 1.319 39.717 38.487 -0.147 0.000 1.632 285 N HN 0.499 nan 8.380 nan 0.000 0.478 286 G N 0.336 109.172 108.800 0.060 0.000 2.464 286 G HA2 0.297 4.256 3.960 -0.001 0.000 0.231 286 G HA3 0.297 4.256 3.960 -0.001 0.000 0.231 286 G C -0.584 174.288 174.900 -0.046 0.000 1.267 286 G CA -0.017 45.089 45.100 0.011 0.000 0.863 286 G HN 0.588 nan 8.290 nan 0.000 0.559 287 L N 2.983 124.188 121.223 -0.031 0.000 2.482 287 L HA 0.514 4.854 4.340 -0.001 0.000 0.269 287 L C -1.126 175.731 176.870 -0.022 0.000 0.967 287 L CA -0.881 53.942 54.840 -0.029 0.000 0.851 287 L CB 1.708 43.754 42.059 -0.021 0.000 1.242 287 L HN 0.354 nan 8.230 nan 0.000 0.404 288 I N 3.941 124.499 120.570 -0.019 0.000 2.404 288 I HA 0.531 4.700 4.170 -0.001 0.000 0.293 288 I C -0.156 175.973 176.117 0.021 0.000 0.992 288 I CA -0.634 60.661 61.300 -0.008 0.000 1.149 288 I CB 1.456 39.444 38.000 -0.020 0.000 1.315 288 I HN 0.615 nan 8.210 nan 0.000 0.446 289 K N 4.803 125.221 120.400 0.032 0.000 2.375 289 K HA 0.822 5.142 4.320 -0.001 0.000 0.249 289 K C -1.184 175.459 176.600 0.072 0.000 0.942 289 K CA -0.447 55.873 56.287 0.055 0.000 0.806 289 K CB 2.655 35.175 32.500 0.034 0.000 1.227 289 K HN 0.917 nan 8.250 nan 0.000 0.430 290 C N -0.986 118.380 119.300 0.110 0.000 3.171 290 C HA 0.535 4.995 4.460 -0.001 0.000 0.336 290 C C -0.527 174.535 174.990 0.119 0.000 1.198 290 C CA -0.927 58.155 59.018 0.105 0.000 1.319 290 C CB 0.992 28.802 27.740 0.116 0.000 1.682 290 C HN 0.738 nan 8.230 nan 0.000 0.497 291 T N 2.235 116.841 114.554 0.088 0.000 2.771 291 T HA 0.596 4.946 4.350 -0.001 0.000 0.291 291 T C -0.132 174.627 174.700 0.099 0.000 0.954 291 T CA -0.293 61.853 62.100 0.078 0.000 1.045 291 T CB 1.132 70.028 68.868 0.047 0.000 0.917 291 T HN 0.797 nan 8.240 nan 0.000 0.484 292 V N 2.665 122.637 119.914 0.098 0.000 2.540 292 V HA 0.815 4.935 4.120 -0.001 0.000 0.302 292 V C 0.599 176.725 176.094 0.053 0.000 1.035 292 V CA -0.571 61.791 62.300 0.104 0.000 0.873 292 V CB 1.850 33.725 31.823 0.087 0.000 0.992 292 V HN 1.065 nan 8.190 nan 0.000 0.428 293 G N 3.483 112.315 108.800 0.052 0.000 3.108 293 G HA2 0.630 4.590 3.960 -0.001 0.000 0.268 293 G HA3 0.630 4.590 3.960 -0.001 0.000 0.268 293 G C -0.849 174.064 174.900 0.020 0.000 1.361 293 G CA -1.058 44.056 45.100 0.025 0.000 1.047 293 G HN 0.559 nan 8.290 nan 0.000 0.540 294 R N 0.030 120.535 120.500 0.009 0.000 2.438 294 R HA 0.403 4.743 4.340 -0.001 0.000 0.287 294 R C 0.562 176.875 176.300 0.021 0.000 1.077 294 R CA -0.051 56.053 56.100 0.007 0.000 1.034 294 R CB 1.158 31.456 30.300 -0.003 0.000 0.993 294 R HN 0.432 nan 8.270 nan 0.000 0.459 295 S N 0.665 116.381 115.700 0.026 0.000 2.572 295 S HA 0.008 4.478 4.470 -0.001 0.000 0.279 295 S C 0.818 175.429 174.600 0.019 0.000 1.341 295 S CA -0.331 57.887 58.200 0.030 0.000 1.043 295 S CB 0.927 64.149 63.200 0.036 0.000 0.887 295 S HN 0.625 nan 8.310 nan 0.000 0.516 296 S N 3.201 118.912 115.700 0.018 0.000 2.548 296 S HA 0.251 4.721 4.470 -0.001 0.000 0.215 296 S C 0.667 175.274 174.600 0.012 0.000 0.976 296 S CA -0.283 57.925 58.200 0.013 0.000 0.908 296 S CB -0.192 63.015 63.200 0.011 0.000 0.781 296 S HN 0.566 nan 8.310 nan 0.000 0.519 297 L N 1.565 122.797 121.223 0.015 0.000 2.473 297 L HA 0.235 4.575 4.340 -0.001 0.000 0.265 297 L C 0.709 177.586 176.870 0.012 0.000 1.243 297 L CA 0.380 55.227 54.840 0.013 0.000 0.822 297 L CB 0.108 42.177 42.059 0.015 0.000 1.101 297 L HN 0.071 nan 8.230 nan 0.000 0.507 298 K N 0.105 120.511 120.400 0.010 0.000 2.221 298 K HA 0.780 5.100 4.320 -0.001 0.000 0.243 298 K C -0.468 176.137 176.600 0.009 0.000 0.968 298 K CA -0.098 56.195 56.287 0.009 0.000 0.846 298 K CB 1.929 34.433 32.500 0.007 0.000 1.141 298 K HN 0.884 nan 8.250 nan 0.000 0.434 299 S N 0.000 115.704 115.700 0.007 0.000 2.498 299 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 299 S CA 0.000 nan 58.200 nan 0.000 1.107 299 S CB 0.000 nan 63.200 nan 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517