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 1lb1_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVFSKDQFPE VYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTRRELA KMKQEPVKPE EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAALQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.590 177.584 0.010 0.000 1.274 3 A CA 0.000 52.041 52.037 0.006 0.000 0.836 3 A CB 0.000 19.002 19.000 0.002 0.000 0.831 4 I N 1.120 121.698 120.570 0.013 0.000 2.474 4 I HA 0.337 4.508 4.170 0.000 0.000 0.287 4 I C 0.639 176.769 176.117 0.020 0.000 1.048 4 I CA 0.184 61.494 61.300 0.016 0.000 1.383 4 I CB 0.720 38.730 38.000 0.018 0.000 1.412 4 I HN 0.648 nan 8.210 nan 0.000 0.531 5 R N 5.431 125.944 120.500 0.022 0.000 2.387 5 R HA 0.497 4.838 4.340 0.000 0.000 0.314 5 R C -0.657 175.665 176.300 0.037 0.000 0.958 5 R CA -0.845 55.274 56.100 0.032 0.000 0.846 5 R CB 1.863 32.183 30.300 0.033 0.000 1.147 5 R HN 0.401 nan 8.270 nan 0.000 0.447 6 K N 2.225 122.655 120.400 0.049 0.000 2.422 6 K HA 0.295 4.615 4.320 0.000 0.000 0.251 6 K C -0.989 175.657 176.600 0.076 0.000 0.933 6 K CA -0.821 55.492 56.287 0.045 0.000 0.798 6 K CB 2.685 35.203 32.500 0.030 0.000 1.238 6 K HN 0.372 nan 8.250 nan 0.000 0.428 7 K N 3.174 123.602 120.400 0.047 0.000 2.240 7 K HA 0.370 4.690 4.320 0.000 0.000 0.271 7 K C -0.946 175.661 176.600 0.013 0.000 1.018 7 K CA -0.526 55.789 56.287 0.046 0.000 0.874 7 K CB 0.835 33.284 32.500 -0.086 0.000 1.098 7 K HN 0.559 nan 8.250 nan 0.000 0.458 8 L N 5.384 126.674 121.223 0.111 0.000 2.313 8 L HA 0.463 4.803 4.340 0.000 0.000 0.283 8 L C -1.427 175.523 176.870 0.134 0.000 1.013 8 L CA -0.844 54.060 54.840 0.106 0.000 0.816 8 L CB 1.577 43.746 42.059 0.182 0.000 1.236 8 L HN 0.385 nan 8.230 nan 0.000 0.419 9 V N 6.688 126.635 119.914 0.055 0.000 2.409 9 V HA 0.367 4.487 4.120 0.000 0.000 0.291 9 V C -0.007 176.138 176.094 0.086 0.000 1.020 9 V CA -0.493 61.865 62.300 0.098 0.000 0.848 9 V CB 1.765 33.623 31.823 0.057 0.000 0.990 9 V HN 0.656 nan 8.190 nan 0.000 0.430 10 I N 7.158 127.789 120.570 0.102 0.000 2.315 10 I HA 0.609 4.779 4.170 0.000 0.000 0.291 10 I C -0.118 175.970 176.117 -0.049 0.000 1.006 10 I CA -0.216 61.092 61.300 0.013 0.000 1.265 10 I CB 1.088 39.099 38.000 0.019 0.000 1.387 10 I HN 0.598 nan 8.210 nan 0.000 0.475 11 V N 4.606 124.434 119.914 -0.144 0.000 3.103 11 V HA 1.118 5.238 4.120 0.000 0.000 0.318 11 V C -0.002 175.708 176.094 -0.639 0.000 1.114 11 V CA 0.124 62.210 62.300 -0.357 0.000 1.020 11 V CB 1.138 32.792 31.823 -0.282 0.000 1.085 11 V HN 1.106 nan 8.190 nan 0.000 0.446 12 G N 0.491 108.489 108.800 -1.337 0.000 2.347 12 G HA2 0.183 4.143 3.960 0.000 0.000 0.477 12 G HA3 0.183 4.143 3.960 0.000 0.000 0.477 12 G C -1.444 173.122 174.900 -0.557 0.000 1.349 12 G CA -0.493 43.849 45.100 -1.263 0.000 1.000 12 G HN 1.008 nan 8.290 nan 0.000 0.605 13 D N 0.005 120.481 120.400 0.127 0.000 2.443 13 D HA 0.439 5.079 4.640 0.000 0.000 0.234 13 D C 1.300 177.680 176.300 0.133 0.000 1.172 13 D CA 1.416 55.612 54.000 0.327 0.000 0.878 13 D CB 0.644 41.637 40.800 0.322 0.000 1.204 13 D HN 0.821 nan 8.370 nan 0.000 0.453 14 G N -0.168 108.720 108.800 0.147 0.000 2.569 14 G HA2 0.406 4.366 3.960 0.000 0.000 0.249 14 G HA3 0.406 4.366 3.960 0.000 0.000 0.249 14 G C 0.433 175.376 174.900 0.071 0.000 1.216 14 G CA 0.032 45.185 45.100 0.087 0.000 0.845 14 G HN 0.915 nan 8.290 nan 0.000 0.568 15 A N -1.201 121.649 122.820 0.049 0.000 2.872 15 A HA -0.234 4.086 4.320 0.000 0.000 0.273 15 A C 1.557 179.161 177.584 0.034 0.000 1.442 15 A CA 1.681 53.742 52.037 0.041 0.000 0.801 15 A CB -2.110 16.919 19.000 0.050 0.000 1.031 15 A HN 2.338 nan 8.150 nan 0.000 0.582 16 C N -3.351 115.962 119.300 0.021 0.000 3.104 16 C HA 0.643 5.103 4.460 0.000 0.000 0.284 16 C C 1.984 176.950 174.990 -0.040 0.000 1.326 16 C CA 0.656 59.675 59.018 0.003 0.000 1.725 16 C CB -0.464 27.292 27.740 0.026 0.000 2.156 16 C HN 2.601 nan 8.230 nan 0.000 0.638 17 G N 1.650 110.434 108.800 -0.027 0.000 2.176 17 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 17 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 17 G C 0.947 175.820 174.900 -0.045 0.000 0.986 17 G CA 0.500 45.579 45.100 -0.035 0.000 0.643 17 G HN 0.557 nan 8.290 nan 0.000 0.522 18 K N -0.074 120.294 120.400 -0.053 0.000 2.015 18 K HA -0.189 4.131 4.320 0.000 0.000 0.220 18 K C 2.483 179.038 176.600 -0.076 0.000 1.055 18 K CA 2.237 58.486 56.287 -0.064 0.000 0.951 18 K CB -0.763 31.699 32.500 -0.064 0.000 0.725 18 K HN 0.395 nan 8.250 nan 0.000 0.449 19 T N 1.057 115.572 114.554 -0.064 0.000 2.759 19 T HA -0.194 4.156 4.350 0.000 0.000 0.269 19 T C 2.147 176.772 174.700 -0.125 0.000 1.042 19 T CA 1.280 63.320 62.100 -0.101 0.000 1.140 19 T CB -0.576 68.280 68.868 -0.019 0.000 0.864 19 T HN 0.373 nan 8.240 nan 0.000 0.455 20 C N 0.953 120.221 119.300 -0.054 0.000 2.446 20 C HA 0.067 4.527 4.460 0.000 0.000 0.277 20 C C 2.560 177.553 174.990 0.005 0.000 1.275 20 C CA 0.339 59.352 59.018 -0.007 0.000 1.727 20 C CB -1.401 26.373 27.740 0.057 0.000 2.010 20 C HN 0.512 nan 8.230 nan 0.000 0.486 21 L N 0.838 122.060 121.223 -0.002 0.000 2.012 21 L HA -0.080 4.260 4.340 0.000 0.000 0.210 21 L C 2.253 179.181 176.870 0.097 0.000 1.073 21 L CA 2.015 56.895 54.840 0.068 0.000 0.748 21 L CB -0.867 41.220 42.059 0.047 0.000 0.891 21 L HN 0.350 nan 8.230 nan 0.000 0.431 22 L N -1.106 120.056 121.223 -0.102 0.000 2.046 22 L HA -0.230 4.110 4.340 0.000 0.000 0.208 22 L C 2.541 179.176 176.870 -0.391 0.000 1.077 22 L CA 0.861 55.461 54.840 -0.400 0.000 0.747 22 L CB -0.642 40.728 42.059 -1.148 0.000 0.896 22 L HN 0.275 nan 8.230 nan 0.000 0.432 23 I N -0.439 119.962 120.570 -0.282 0.000 2.127 23 I HA -0.247 3.923 4.170 0.000 0.000 0.241 23 I C 2.616 178.719 176.117 -0.023 0.000 1.075 23 I CA 1.422 62.680 61.300 -0.070 0.000 1.334 23 I CB -0.933 37.048 38.000 -0.031 0.000 1.040 23 I HN 0.074 nan 8.210 nan 0.000 0.405 24 V N 1.061 120.997 119.914 0.038 0.000 2.287 24 V HA -0.309 3.811 4.120 0.000 0.000 0.248 24 V C 2.395 178.543 176.094 0.091 0.000 1.053 24 V CA 2.028 64.385 62.300 0.095 0.000 1.027 24 V CB -0.860 31.060 31.823 0.161 0.000 0.646 24 V HN 0.308 nan 8.190 nan 0.000 0.447 25 F N 2.308 122.220 119.950 -0.063 0.000 2.051 25 F HA -0.213 4.314 4.527 0.000 0.000 0.296 25 F C 2.779 178.486 175.800 -0.155 0.000 1.122 25 F CA 1.940 59.851 58.000 -0.149 0.000 1.201 25 F CB -0.847 37.839 39.000 -0.524 0.000 0.978 25 F HN 0.234 nan 8.300 nan 0.000 0.472 26 S N -0.546 114.882 115.700 -0.452 0.000 2.419 26 S HA -0.173 4.297 4.470 0.000 0.000 0.233 26 S C 1.762 176.167 174.600 -0.325 0.000 1.016 26 S CA 1.363 59.288 58.200 -0.459 0.000 0.974 26 S CB -0.571 62.480 63.200 -0.248 0.000 0.786 26 S HN 0.580 nan 8.310 nan 0.000 0.492 27 K N 0.209 120.481 120.400 -0.213 0.000 2.373 27 K HA 0.139 4.459 4.320 0.000 0.000 0.200 27 K C -0.170 176.375 176.600 -0.091 0.000 1.054 27 K CA 0.512 56.713 56.287 -0.143 0.000 1.065 27 K CB 0.209 32.642 32.500 -0.110 0.000 0.886 27 K HN 0.313 nan 8.250 nan 0.000 0.546 28 D N 2.753 123.106 120.400 -0.079 0.000 2.689 28 D HA -0.197 4.443 4.640 0.000 0.000 0.237 28 D C -1.113 175.198 176.300 0.018 0.000 1.148 28 D CA 1.245 55.236 54.000 -0.015 0.000 0.656 28 D CB -0.873 39.909 40.800 -0.030 0.000 1.050 28 D HN 0.503 nan 8.370 nan 0.000 0.426 29 Q N -0.522 119.300 119.800 0.036 0.000 2.507 29 Q HA 0.231 4.571 4.340 0.000 0.000 0.242 29 Q C -1.169 174.886 176.000 0.092 0.000 0.911 29 Q CA -1.058 54.782 55.803 0.061 0.000 1.019 29 Q CB -0.019 28.730 28.738 0.018 0.000 1.523 29 Q HN 0.108 nan 8.270 nan 0.000 0.459 30 F N 4.176 124.120 119.950 -0.009 0.000 2.504 30 F HA 0.468 4.995 4.527 0.000 0.000 0.369 30 F C -2.137 173.653 175.800 -0.015 0.000 1.082 30 F CA -1.659 56.333 58.000 -0.013 0.000 1.216 30 F CB 0.698 39.693 39.000 -0.008 0.000 1.108 30 F HN 0.457 nan 8.300 nan 0.000 0.554 31 P HA 0.082 nan 4.420 nan 0.000 0.268 31 P C -0.115 176.611 177.300 -0.957 0.000 1.205 31 P CA 0.109 62.813 63.100 -0.659 0.000 0.771 31 P CB 0.864 32.257 31.700 -0.512 0.000 0.858 32 E N 1.180 121.127 120.200 -0.422 0.000 2.152 32 E HA -0.061 4.289 4.350 0.000 0.000 0.195 32 E C 1.496 178.020 176.600 -0.126 0.000 0.934 32 E CA 0.403 56.659 56.400 -0.239 0.000 0.869 32 E CB 0.124 29.786 29.700 -0.062 0.000 0.842 32 E HN 0.259 nan 8.360 nan 0.000 0.472 33 V N -0.442 119.428 119.914 -0.074 0.000 2.249 33 V HA -0.031 4.089 4.120 0.000 0.000 0.239 33 V C 0.865 176.995 176.094 0.060 0.000 1.038 33 V CA 0.914 63.217 62.300 0.005 0.000 1.005 33 V CB -0.655 31.183 31.823 0.025 0.000 0.646 33 V HN 0.222 nan 8.190 nan 0.000 0.455 34 Y N 0.336 120.577 120.300 -0.098 0.000 2.341 34 Y HA 0.696 5.246 4.550 0.000 0.000 0.338 34 Y C -0.538 175.296 175.900 -0.111 0.000 0.965 34 Y CA -1.772 56.281 58.100 -0.080 0.000 1.108 34 Y CB 1.670 40.097 38.460 -0.055 0.000 1.180 34 Y HN 0.044 nan 8.280 nan 0.000 0.458 35 V N 9.435 128.998 119.914 -0.585 0.000 2.385 35 V HA 0.297 4.417 4.120 0.000 0.000 0.269 35 V C -1.990 173.595 176.094 -0.849 0.000 1.043 35 V CA -1.846 60.123 62.300 -0.552 0.000 0.906 35 V CB 0.652 32.303 31.823 -0.287 0.000 0.995 35 V HN 0.754 nan 8.190 nan 0.000 0.467 36 P HA 0.078 nan 4.420 nan 0.000 0.266 36 P C 0.764 177.920 177.300 -0.239 0.000 1.193 36 P CA 0.346 63.200 63.100 -0.409 0.000 0.770 36 P CB 0.574 32.187 31.700 -0.144 0.000 0.836 37 T N -0.155 114.337 114.554 -0.103 0.000 3.033 37 T HA 0.087 4.437 4.350 0.000 0.000 0.248 37 T C 0.611 175.336 174.700 0.042 0.000 1.040 37 T CA 0.354 62.447 62.100 -0.010 0.000 1.133 37 T CB 0.245 69.146 68.868 0.054 0.000 0.895 37 T HN 0.104 nan 8.240 nan 0.000 0.465 38 V N 2.414 122.360 119.914 0.053 0.000 2.439 38 V HA 0.499 4.619 4.120 0.000 0.000 0.282 38 V C -1.001 175.159 176.094 0.111 0.000 1.039 38 V CA -0.751 61.590 62.300 0.069 0.000 0.913 38 V CB 1.048 32.891 31.823 0.033 0.000 0.983 38 V HN 0.383 nan 8.190 nan 0.000 0.460 39 F N 3.980 123.913 119.950 -0.029 0.000 2.810 39 F HA 0.487 5.014 4.527 0.000 0.000 0.373 39 F C 0.298 176.079 175.800 -0.032 0.000 1.174 39 F CA -0.472 57.504 58.000 -0.039 0.000 1.141 39 F CB 0.892 39.879 39.000 -0.022 0.000 1.420 39 F HN 0.564 nan 8.300 nan 0.000 0.518 40 E N 2.382 122.374 120.200 -0.348 0.000 2.373 40 E HA 0.112 4.462 4.350 0.000 0.000 0.263 40 E C -0.238 176.118 176.600 -0.408 0.000 1.073 40 E CA -0.598 55.631 56.400 -0.285 0.000 0.894 40 E CB 0.386 29.949 29.700 -0.229 0.000 1.008 40 E HN 0.418 nan 8.360 nan 0.000 0.420 41 N N 1.969 120.475 118.700 -0.323 0.000 2.142 41 N HA -0.152 4.588 4.740 0.000 0.000 0.282 41 N C -1.349 174.018 175.510 -0.239 0.000 1.342 41 N CA 0.920 53.742 53.050 -0.380 0.000 0.831 41 N CB -0.213 37.864 38.487 -0.682 0.000 1.083 41 N HN 0.355 nan 8.380 nan 0.000 0.492 42 Y N 1.730 121.868 120.300 -0.269 0.000 2.462 42 Y HA 0.521 5.071 4.550 0.000 0.000 0.346 42 Y C -0.981 174.903 175.900 -0.026 0.000 0.976 42 Y CA -1.034 56.946 58.100 -0.199 0.000 1.044 42 Y CB 1.271 39.541 38.460 -0.317 0.000 1.230 42 Y HN 0.192 nan 8.280 nan 0.000 0.455 43 V N 5.933 125.416 119.914 -0.718 0.000 2.370 43 V HA 0.746 4.866 4.120 0.000 0.000 0.279 43 V C -0.149 175.482 176.094 -0.772 0.000 1.029 43 V CA -0.400 61.603 62.300 -0.494 0.000 0.870 43 V CB 0.740 32.385 31.823 -0.296 0.000 0.984 43 V HN 0.910 nan 8.190 nan 0.000 0.451 44 A N 3.836 126.467 122.820 -0.315 0.000 2.317 44 A HA 0.673 4.993 4.320 0.000 0.000 0.327 44 A C -0.516 177.035 177.584 -0.056 0.000 1.178 44 A CA -0.664 51.273 52.037 -0.166 0.000 0.817 44 A CB 0.612 19.642 19.000 0.050 0.000 1.189 44 A HN 0.722 nan 8.150 nan 0.000 0.489 45 D N 1.806 122.168 120.400 -0.064 0.000 2.316 45 D HA 0.432 5.072 4.640 0.000 0.000 0.245 45 D C -0.650 175.671 176.300 0.035 0.000 1.171 45 D CA 0.665 54.656 54.000 -0.015 0.000 0.856 45 D CB 1.222 42.003 40.800 -0.031 0.000 1.090 45 D HN 0.510 nan 8.370 nan 0.000 0.476 46 I N 0.852 121.472 120.570 0.082 0.000 2.769 46 I HA 0.325 4.495 4.170 0.000 0.000 0.298 46 I C -1.231 174.940 176.117 0.090 0.000 1.128 46 I CA -0.783 60.593 61.300 0.128 0.000 1.031 46 I CB 2.430 40.570 38.000 0.233 0.000 1.235 46 I HN 0.117 nan 8.210 nan 0.000 0.423 47 E N 6.640 126.890 120.200 0.084 0.000 2.241 47 E HA 0.568 4.918 4.350 0.000 0.000 0.263 47 E C -1.851 174.787 176.600 0.063 0.000 0.882 47 E CA -0.658 55.779 56.400 0.062 0.000 0.769 47 E CB 2.158 31.886 29.700 0.046 0.000 1.185 47 E HN 0.488 nan 8.360 nan 0.000 0.415 48 V N 0.907 120.854 119.914 0.055 0.000 2.876 48 V HA 0.493 4.613 4.120 0.000 0.000 0.312 48 V C -0.630 175.489 176.094 0.042 0.000 1.085 48 V CA -0.777 61.554 62.300 0.052 0.000 0.945 48 V CB 1.843 33.699 31.823 0.054 0.000 1.017 48 V HN 0.769 nan 8.190 nan 0.000 0.428 49 D N 2.656 123.080 120.400 0.040 0.000 2.708 49 D HA -0.142 4.498 4.640 0.000 0.000 0.236 49 D C 1.252 177.570 176.300 0.030 0.000 1.146 49 D CA 2.026 56.047 54.000 0.035 0.000 0.662 49 D CB -1.410 39.412 40.800 0.036 0.000 1.059 49 D HN 2.149 nan 8.370 nan 0.000 0.428 50 G N -0.193 108.625 108.800 0.030 0.000 2.321 50 G HA2 -0.371 3.589 3.960 0.000 0.000 0.287 50 G HA3 -0.371 3.589 3.960 0.000 0.000 0.287 50 G C 0.083 174.998 174.900 0.025 0.000 1.018 50 G CA 0.908 46.024 45.100 0.026 0.000 0.855 50 G HN 0.506 nan 8.290 nan 0.000 0.507 51 K N -0.132 120.284 120.400 0.028 0.000 2.463 51 K HA 0.318 4.638 4.320 0.000 0.000 0.255 51 K C -0.237 176.380 176.600 0.028 0.000 0.942 51 K CA -0.905 55.397 56.287 0.025 0.000 0.814 51 K CB 1.452 33.967 32.500 0.025 0.000 1.122 51 K HN 0.024 nan 8.250 nan 0.000 0.425 52 Q N 2.603 122.417 119.800 0.024 0.000 2.286 52 Q HA 0.189 4.529 4.340 0.000 0.000 0.267 52 Q C -0.563 175.452 176.000 0.025 0.000 1.028 52 Q CA 0.050 55.867 55.803 0.024 0.000 0.901 52 Q CB 1.154 29.902 28.738 0.017 0.000 1.183 52 Q HN 0.354 nan 8.270 nan 0.000 0.392 53 V N 3.331 123.265 119.914 0.033 0.000 2.680 53 V HA 0.319 4.439 4.120 0.000 0.000 0.309 53 V C -0.130 175.985 176.094 0.035 0.000 1.052 53 V CA -0.760 61.562 62.300 0.036 0.000 0.908 53 V CB 2.175 34.026 31.823 0.048 0.000 1.001 53 V HN 0.647 nan 8.190 nan 0.000 0.431 54 E N 3.357 123.573 120.200 0.027 0.000 2.103 54 E HA 0.312 4.662 4.350 0.000 0.000 0.254 54 E C -1.159 175.464 176.600 0.038 0.000 0.940 54 E CA -0.705 55.702 56.400 0.011 0.000 0.771 54 E CB 1.702 31.398 29.700 -0.008 0.000 1.153 54 E HN 0.366 nan 8.360 nan 0.000 0.428 55 L N 2.853 124.116 121.223 0.067 0.000 2.283 55 L HA 0.258 4.598 4.340 0.000 0.000 0.287 55 L C -0.214 176.738 176.870 0.136 0.000 1.073 55 L CA -0.126 54.786 54.840 0.120 0.000 0.822 55 L CB 0.615 42.782 42.059 0.180 0.000 1.186 55 L HN 0.445 nan 8.230 nan 0.000 0.436 56 A N 6.907 129.833 122.820 0.177 0.000 2.347 56 A HA 0.511 4.831 4.320 0.000 0.000 0.287 56 A C -0.486 177.348 177.584 0.418 0.000 1.199 56 A CA -0.385 51.803 52.037 0.251 0.000 0.851 56 A CB -0.304 18.910 19.000 0.357 0.000 1.118 56 A HN 0.708 nan 8.150 nan 0.000 0.525 57 L N 2.781 124.245 121.223 0.401 0.000 2.265 57 L HA 0.368 4.708 4.340 0.000 0.000 0.289 57 L C -1.105 176.098 176.870 0.555 0.000 1.033 57 L CA -0.335 54.814 54.840 0.515 0.000 0.814 57 L CB 0.824 43.218 42.059 0.558 0.000 1.203 57 L HN 0.729 nan 8.230 nan 0.000 0.423 58 W N 2.419 123.860 121.300 0.236 0.000 2.361 58 W HA 0.327 4.987 4.660 0.000 0.000 0.314 58 W C 0.201 176.833 176.519 0.187 0.000 1.041 58 W CA -0.591 56.871 57.345 0.196 0.000 1.241 58 W CB 0.990 30.524 29.460 0.122 0.000 1.279 58 W HN 0.333 nan 8.180 nan 0.000 0.436 59 D N 0.807 121.451 120.400 0.406 0.000 2.329 59 D HA 0.288 4.928 4.640 0.000 0.000 0.246 59 D C 0.981 177.406 176.300 0.209 0.000 1.111 59 D CA 0.101 54.265 54.000 0.273 0.000 0.941 59 D CB 1.457 42.442 40.800 0.308 0.000 1.169 59 D HN 0.399 nan 8.370 nan 0.000 0.441 60 T N -1.108 113.522 114.554 0.126 0.000 3.111 60 T HA 0.474 4.824 4.350 0.000 0.000 0.284 60 T C 0.599 175.347 174.700 0.080 0.000 0.983 60 T CA -0.156 62.001 62.100 0.095 0.000 0.900 60 T CB 0.026 68.922 68.868 0.048 0.000 1.132 60 T HN 0.435 nan 8.240 nan 0.000 0.531 61 A N 0.785 123.651 122.820 0.077 0.000 2.546 61 A HA 0.531 4.851 4.320 0.000 0.000 0.243 61 A C 1.719 179.363 177.584 0.101 0.000 1.063 61 A CA 0.618 52.700 52.037 0.074 0.000 0.757 61 A CB -1.014 18.025 19.000 0.065 0.000 0.991 61 A HN 1.608 nan 8.150 nan 0.000 0.503 62 G N 1.065 109.936 108.800 0.118 0.000 2.194 62 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 62 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 62 G C 0.519 175.562 174.900 0.239 0.000 0.987 62 G CA 0.607 45.799 45.100 0.155 0.000 0.635 62 G HN 1.461 nan 8.290 nan 0.000 0.520 63 Q N -0.296 119.637 119.800 0.222 0.000 2.149 63 Q HA 0.431 4.771 4.340 0.000 0.000 0.221 63 Q C 1.291 177.437 176.000 0.243 0.000 0.807 63 Q CA 0.479 56.477 55.803 0.325 0.000 1.000 63 Q CB 0.288 29.166 28.738 0.233 0.000 1.157 63 Q HN 0.320 nan 8.270 nan 0.000 0.487 64 E N 1.945 122.260 120.200 0.191 0.000 2.130 64 E HA -0.188 4.162 4.350 0.000 0.000 0.196 64 E C 0.677 177.308 176.600 0.051 0.000 0.998 64 E CA 1.658 58.220 56.400 0.270 0.000 0.806 64 E CB 0.020 29.898 29.700 0.297 0.000 0.738 64 E HN 0.382 nan 8.360 nan 0.000 0.459 65 D N -1.036 119.196 120.400 -0.280 0.000 2.340 65 D HA -0.018 4.622 4.640 0.000 0.000 0.220 65 D C -0.542 175.273 176.300 -0.809 0.000 1.039 65 D CA 0.351 54.004 54.000 -0.578 0.000 0.866 65 D CB 0.055 40.423 40.800 -0.720 0.000 0.913 65 D HN 0.298 nan 8.370 nan 0.000 0.523 66 Y N 0.952 121.296 120.300 0.073 0.000 2.555 66 Y HA 0.145 4.695 4.550 0.000 0.000 0.326 66 Y C 0.988 176.916 175.900 0.048 0.000 0.984 66 Y CA -1.164 56.965 58.100 0.048 0.000 1.298 66 Y CB 0.906 39.388 38.460 0.036 0.000 1.094 66 Y HN -0.224 nan 8.280 nan 0.000 0.500 67 D N 0.330 120.795 120.400 0.109 0.000 2.309 67 D HA -0.146 4.494 4.640 0.000 0.000 0.212 67 D C 1.392 177.750 176.300 0.097 0.000 0.968 67 D CA 1.047 55.106 54.000 0.097 0.000 0.882 67 D CB 0.274 41.112 40.800 0.063 0.000 0.918 67 D HN 0.296 nan 8.370 nan 0.000 0.503 68 R N -0.441 120.117 120.500 0.098 0.000 2.334 68 R HA 0.320 4.660 4.340 0.000 0.000 0.212 68 R C 1.813 178.125 176.300 0.020 0.000 0.897 68 R CA -0.022 56.113 56.100 0.058 0.000 1.056 68 R CB 0.365 30.704 30.300 0.065 0.000 1.046 68 R HN 0.318 nan 8.270 nan 0.000 0.513 69 L N -1.007 120.246 121.223 0.049 0.000 2.515 69 L HA 0.207 4.547 4.340 0.000 0.000 0.223 69 L C 2.277 179.122 176.870 -0.042 0.000 1.079 69 L CA 0.169 55.016 54.840 0.011 0.000 0.857 69 L CB -0.081 42.003 42.059 0.040 0.000 1.050 69 L HN -0.025 nan 8.230 nan 0.000 0.476 70 R N 0.881 121.365 120.500 -0.027 0.000 2.073 70 R HA -0.135 4.205 4.340 0.000 0.000 0.234 70 R C -0.545 175.439 176.300 -0.526 0.000 1.134 70 R CA 1.725 57.745 56.100 -0.133 0.000 0.952 70 R CB -0.933 29.397 30.300 0.049 0.000 0.850 70 R HN 0.219 nan 8.270 nan 0.000 0.433 71 P HA -0.117 nan 4.420 nan 0.000 0.222 71 P C 0.580 177.535 177.300 -0.575 0.000 1.147 71 P CA 0.751 63.357 63.100 -0.822 0.000 0.790 71 P CB 0.089 31.193 31.700 -0.993 0.000 0.780 72 L N -0.989 120.025 121.223 -0.349 0.000 2.349 72 L HA -0.110 4.230 4.340 0.000 0.000 0.220 72 L C 2.013 178.783 176.870 -0.166 0.000 1.130 72 L CA 1.732 56.463 54.840 -0.183 0.000 0.791 72 L CB -1.693 40.311 42.059 -0.091 0.000 0.918 72 L HN -0.045 nan 8.230 nan 0.000 0.444 73 S N -2.391 113.117 115.700 -0.321 0.000 2.486 73 S HA 0.009 4.479 4.470 0.000 0.000 0.220 73 S C 1.609 176.031 174.600 -0.296 0.000 1.011 73 S CA -0.083 57.976 58.200 -0.235 0.000 0.921 73 S CB -0.059 63.045 63.200 -0.161 0.000 0.785 73 S HN 0.343 nan 8.310 nan 0.000 0.517 74 Y N 1.582 121.781 120.300 -0.167 0.000 2.421 74 Y HA 0.135 4.685 4.550 0.000 0.000 0.292 74 Y C -1.774 174.032 175.900 -0.156 0.000 1.136 74 Y CA -1.483 56.527 58.100 -0.151 0.000 1.255 74 Y CB -2.329 36.093 38.460 -0.064 0.000 0.991 74 Y HN 0.165 nan 8.280 nan 0.000 0.552 75 P HA -0.073 nan 4.420 nan 0.000 0.263 75 P C -0.054 177.188 177.300 -0.097 0.000 1.175 75 P CA 0.893 63.977 63.100 -0.027 0.000 0.761 75 P CB 0.199 31.883 31.700 -0.027 0.000 0.794 76 D N -0.023 120.347 120.400 -0.050 0.000 2.686 76 D HA -0.142 4.498 4.640 0.000 0.000 0.235 76 D C -0.579 175.656 176.300 -0.108 0.000 1.160 76 D CA 1.035 54.998 54.000 -0.062 0.000 0.645 76 D CB -1.473 39.300 40.800 -0.044 0.000 1.039 76 D HN 0.324 nan 8.370 nan 0.000 0.423 77 T N 0.625 115.117 114.554 -0.102 0.000 2.771 77 T HA 0.145 4.495 4.350 0.000 0.000 0.291 77 T C 1.176 175.828 174.700 -0.079 0.000 0.954 77 T CA -0.643 61.383 62.100 -0.124 0.000 1.045 77 T CB 1.697 70.506 68.868 -0.099 0.000 0.917 77 T HN -0.022 nan 8.240 nan 0.000 0.484 78 D N 1.402 121.759 120.400 -0.072 0.000 2.240 78 D HA 0.100 4.740 4.640 0.000 0.000 0.206 78 D C 0.586 176.839 176.300 -0.078 0.000 0.963 78 D CA 0.706 54.671 54.000 -0.059 0.000 0.863 78 D CB 0.568 41.344 40.800 -0.040 0.000 0.973 78 D HN 0.310 nan 8.370 nan 0.000 0.501 79 V N 0.563 120.430 119.914 -0.078 0.000 2.969 79 V HA 0.379 4.499 4.120 0.000 0.000 0.304 79 V C -1.822 174.227 176.094 -0.075 0.000 1.192 79 V CA -0.796 61.443 62.300 -0.102 0.000 0.962 79 V CB 2.597 34.337 31.823 -0.138 0.000 1.045 79 V HN -0.143 nan 8.190 nan 0.000 0.428 80 I N 6.444 126.966 120.570 -0.080 0.000 2.389 80 I HA 0.410 4.580 4.170 0.000 0.000 0.288 80 I C -0.486 175.588 176.117 -0.072 0.000 0.999 80 I CA -0.560 60.705 61.300 -0.060 0.000 1.129 80 I CB 1.830 39.795 38.000 -0.058 0.000 1.288 80 I HN 0.438 nan 8.210 nan 0.000 0.444 81 L N 7.299 128.475 121.223 -0.079 0.000 2.328 81 L HA 0.373 4.713 4.340 0.000 0.000 0.280 81 L C 0.094 176.901 176.870 -0.104 0.000 1.111 81 L CA -0.023 54.743 54.840 -0.124 0.000 0.909 81 L CB 0.426 42.376 42.059 -0.183 0.000 1.277 81 L HN 0.599 nan 8.230 nan 0.000 0.433 82 M N 4.615 124.173 119.600 -0.069 0.000 2.120 82 M HA 0.353 4.833 4.480 0.000 0.000 0.354 82 M C -0.522 175.771 176.300 -0.012 0.000 1.287 82 M CA -0.250 55.015 55.300 -0.058 0.000 1.103 82 M CB 0.355 32.962 32.600 0.012 0.000 1.623 82 M HN 0.693 nan 8.290 nan 0.000 0.471 83 C N 3.548 122.820 119.300 -0.045 0.000 3.080 83 C HA 0.924 5.384 4.460 0.000 0.000 0.307 83 C C -0.717 174.365 174.990 0.153 0.000 1.311 83 C CA -1.138 57.911 59.018 0.052 0.000 1.533 83 C CB 1.033 28.716 27.740 -0.094 0.000 1.970 83 C HN 0.904 nan 8.230 nan 0.000 0.467 84 F N -0.680 119.265 119.950 -0.010 0.000 2.664 84 F HA 0.837 5.364 4.527 0.000 0.000 0.329 84 F C -0.312 175.498 175.800 0.017 0.000 1.090 84 F CA -1.343 56.675 58.000 0.030 0.000 0.978 84 F CB 0.990 40.035 39.000 0.075 0.000 1.378 84 F HN 0.685 nan 8.300 nan 0.000 0.495 85 S N 1.560 117.221 115.700 -0.064 0.000 2.457 85 S HA 0.421 4.891 4.470 0.000 0.000 0.289 85 S C 1.184 175.688 174.600 -0.160 0.000 1.163 85 S CA -0.745 57.351 58.200 -0.174 0.000 1.078 85 S CB 0.264 63.447 63.200 -0.029 0.000 0.987 85 S HN 0.613 nan 8.310 nan 0.000 0.482 86 I N 3.281 123.690 120.570 -0.268 0.000 2.248 86 I HA -0.132 4.038 4.170 0.000 0.000 0.248 86 I C 1.742 177.875 176.117 0.026 0.000 1.107 86 I CA 1.445 62.684 61.300 -0.101 0.000 1.373 86 I CB -0.841 37.098 38.000 -0.102 0.000 1.055 86 I HN 0.752 nan 8.210 nan 0.000 0.418 87 D N -0.108 120.290 120.400 -0.003 0.000 2.690 87 D HA -0.000 4.640 4.640 0.000 0.000 0.236 87 D C 0.240 176.562 176.300 0.036 0.000 1.218 87 D CA 0.132 54.140 54.000 0.012 0.000 0.829 87 D CB 0.150 40.941 40.800 -0.015 0.000 1.009 87 D HN 0.086 nan 8.370 nan 0.000 0.482 88 S N 1.207 116.959 115.700 0.087 0.000 2.397 88 S HA 0.230 4.700 4.470 0.000 0.000 0.190 88 S C -2.222 172.471 174.600 0.155 0.000 1.100 88 S CA -0.826 57.436 58.200 0.103 0.000 1.150 88 S CB 1.445 64.705 63.200 0.101 0.000 1.302 88 S HN -0.082 nan 8.310 nan 0.000 0.417 89 P HA -0.049 nan 4.420 nan 0.000 0.226 89 P C 0.521 177.862 177.300 0.068 0.000 1.146 89 P CA 0.873 64.028 63.100 0.093 0.000 0.773 89 P CB 0.232 31.962 31.700 0.051 0.000 0.772 90 D N 0.377 120.823 120.400 0.077 0.000 2.091 90 D HA -0.115 4.525 4.640 0.000 0.000 0.199 90 D C 2.327 178.683 176.300 0.094 0.000 0.980 90 D CA 1.899 55.937 54.000 0.063 0.000 0.831 90 D CB -0.718 40.117 40.800 0.058 0.000 0.987 90 D HN 0.226 nan 8.370 nan 0.000 0.460 91 S N 0.552 116.343 115.700 0.152 0.000 2.400 91 S HA -0.164 4.306 4.470 0.000 0.000 0.232 91 S C 2.131 176.865 174.600 0.223 0.000 1.025 91 S CA 0.709 59.041 58.200 0.222 0.000 0.993 91 S CB -0.712 62.645 63.200 0.263 0.000 0.808 91 S HN 0.354 nan 8.310 nan 0.000 0.478 92 L N 1.081 122.387 121.223 0.138 0.000 2.093 92 L HA -0.025 4.315 4.340 0.000 0.000 0.208 92 L C 2.658 179.464 176.870 -0.107 0.000 1.085 92 L CA 2.021 56.758 54.840 -0.172 0.000 0.755 92 L CB -0.448 41.372 42.059 -0.398 0.000 0.904 92 L HN 0.252 nan 8.230 nan 0.000 0.435 93 E N 0.468 120.647 120.200 -0.036 0.000 2.204 93 E HA -0.219 4.131 4.350 0.000 0.000 0.195 93 E C 1.805 178.394 176.600 -0.020 0.000 0.990 93 E CA 1.156 57.534 56.400 -0.037 0.000 0.821 93 E CB -0.200 29.486 29.700 -0.023 0.000 0.750 93 E HN 0.502 nan 8.360 nan 0.000 0.477 94 N N 0.013 118.730 118.700 0.028 0.000 2.354 94 N HA -0.063 4.677 4.740 0.000 0.000 0.179 94 N C 1.550 177.104 175.510 0.073 0.000 1.021 94 N CA 0.497 53.550 53.050 0.004 0.000 0.887 94 N CB -0.029 38.481 38.487 0.039 0.000 0.974 94 N HN 0.215 nan 8.380 nan 0.000 0.437 95 I N 2.103 122.775 120.570 0.171 0.000 2.145 95 I HA -0.221 3.949 4.170 0.000 0.000 0.244 95 I C -0.582 175.597 176.117 0.103 0.000 1.075 95 I CA 1.751 63.173 61.300 0.203 0.000 1.332 95 I CB -2.220 35.816 38.000 0.059 0.000 1.033 95 I HN 0.133 nan 8.210 nan 0.000 0.410 96 P HA -0.062 nan 4.420 nan 0.000 0.224 96 P C 1.478 178.762 177.300 -0.026 0.000 1.159 96 P CA 1.104 64.202 63.100 -0.004 0.000 0.824 96 P CB 0.232 31.914 31.700 -0.031 0.000 0.833 97 E N 0.537 120.707 120.200 -0.050 0.000 2.107 97 E HA -0.120 4.230 4.350 0.000 0.000 0.191 97 E C 2.101 178.624 176.600 -0.129 0.000 0.982 97 E CA 1.336 57.688 56.400 -0.081 0.000 0.809 97 E CB -0.127 29.523 29.700 -0.084 0.000 0.756 97 E HN 0.093 nan 8.360 nan 0.000 0.459 98 K N -1.643 118.635 120.400 -0.202 0.000 2.401 98 K HA 0.052 4.372 4.320 0.000 0.000 0.230 98 K C 1.968 178.393 176.600 -0.292 0.000 1.183 98 K CA 0.249 56.311 56.287 -0.375 0.000 0.798 98 K CB -0.602 31.454 32.500 -0.740 0.000 1.455 98 K HN 0.083 nan 8.250 nan 0.000 0.430 99 W N 1.827 123.152 121.300 0.042 0.000 2.315 99 W HA -0.198 4.462 4.660 0.000 0.000 0.323 99 W C 2.308 178.847 176.519 0.033 0.000 1.233 99 W CA 1.481 58.859 57.345 0.055 0.000 1.267 99 W CB -0.866 28.630 29.460 0.060 0.000 1.160 99 W HN 0.205 nan 8.180 nan 0.000 0.474 100 T N 0.496 115.189 114.554 0.232 0.000 2.635 100 T HA -0.199 4.151 4.350 0.000 0.000 0.267 100 T C -0.623 174.123 174.700 0.077 0.000 1.040 100 T CA 2.169 64.345 62.100 0.126 0.000 1.156 100 T CB -1.757 67.158 68.868 0.079 0.000 0.863 100 T HN -0.018 nan 8.240 nan 0.000 0.430 101 P HA -0.090 nan 4.420 nan 0.000 0.216 101 P C 1.425 178.749 177.300 0.041 0.000 1.150 101 P CA 1.171 64.282 63.100 0.018 0.000 0.843 101 P CB 0.014 31.703 31.700 -0.020 0.000 0.787 102 E N -0.484 119.770 120.200 0.089 0.000 2.028 102 E HA -0.119 4.231 4.350 0.000 0.000 0.190 102 E C 1.896 178.597 176.600 0.168 0.000 0.984 102 E CA 0.914 57.425 56.400 0.184 0.000 0.800 102 E CB -0.538 29.344 29.700 0.303 0.000 0.758 102 E HN -0.134 nan 8.360 nan 0.000 0.448 103 V N 1.510 121.472 119.914 0.080 0.000 2.453 103 V HA -0.266 3.854 4.120 0.000 0.000 0.252 103 V C 2.170 178.227 176.094 -0.061 0.000 1.068 103 V CA 2.020 64.260 62.300 -0.100 0.000 1.070 103 V CB -0.371 31.427 31.823 -0.042 0.000 0.664 103 V HN 0.261 nan 8.190 nan 0.000 0.461 104 K N -1.411 118.988 120.400 -0.001 0.000 2.296 104 K HA -0.097 4.223 4.320 0.000 0.000 0.200 104 K C 2.132 178.712 176.600 -0.034 0.000 1.048 104 K CA 0.718 56.997 56.287 -0.014 0.000 0.966 104 K CB -0.175 32.326 32.500 0.001 0.000 0.754 104 K HN 0.563 nan 8.250 nan 0.000 0.466 105 H N -0.496 118.484 119.070 -0.150 0.000 2.415 105 H HA 0.003 4.559 4.556 0.000 0.000 0.297 105 H C 1.170 176.280 175.328 -0.364 0.000 1.048 105 H CA 1.254 57.126 56.048 -0.293 0.000 1.365 105 H CB 0.321 29.820 29.762 -0.439 0.000 1.421 105 H HN 0.081 nan 8.280 nan 0.000 0.533 106 F N -0.386 119.586 119.950 0.036 0.000 2.656 106 F HA 0.136 4.663 4.527 0.000 0.000 0.291 106 F C 1.512 177.270 175.800 -0.069 0.000 1.122 106 F CA 0.193 58.203 58.000 0.018 0.000 1.427 106 F CB 0.351 39.451 39.000 0.166 0.000 1.125 106 F HN 0.078 nan 8.300 nan 0.000 0.583 107 C N 2.554 121.865 119.300 0.017 0.000 2.987 107 C HA 0.330 4.790 4.460 0.000 0.000 0.262 107 C C -2.130 172.831 174.990 -0.048 0.000 1.531 107 C CA -1.716 57.283 59.018 -0.033 0.000 1.571 107 C CB -1.259 26.422 27.740 -0.098 0.000 2.381 107 C HN 0.004 nan 8.230 nan 0.000 0.519 108 P HA 0.015 nan 4.420 nan 0.000 0.265 108 P C 0.244 177.523 177.300 -0.036 0.000 1.187 108 P CA 1.154 64.220 63.100 -0.056 0.000 0.766 108 P CB 0.425 32.078 31.700 -0.078 0.000 0.820 109 N N -1.223 117.463 118.700 -0.024 0.000 2.708 109 N HA -0.128 4.612 4.740 0.000 0.000 0.251 109 N C -0.458 175.045 175.510 -0.011 0.000 1.123 109 N CA 0.690 53.734 53.050 -0.010 0.000 0.739 109 N CB -1.812 36.670 38.487 -0.010 0.000 1.113 109 N HN 0.249 nan 8.380 nan 0.000 0.561 110 V N 2.365 122.266 119.914 -0.022 0.000 2.383 110 V HA 0.290 4.410 4.120 0.000 0.000 0.275 110 V C -1.470 174.606 176.094 -0.031 0.000 1.036 110 V CA -1.289 60.990 62.300 -0.035 0.000 0.889 110 V CB 1.507 33.300 31.823 -0.051 0.000 0.985 110 V HN 0.003 nan 8.190 nan 0.000 0.459 111 P HA 0.142 nan 4.420 nan 0.000 0.264 111 P C -0.753 176.515 177.300 -0.053 0.000 1.183 111 P CA 0.335 63.408 63.100 -0.045 0.000 0.763 111 P CB 0.885 32.454 31.700 -0.218 0.000 0.807 112 I N 3.773 124.357 120.570 0.024 0.000 2.433 112 I HA 0.312 4.482 4.170 0.000 0.000 0.292 112 I C 0.186 176.338 176.117 0.058 0.000 1.001 112 I CA -0.980 60.332 61.300 0.019 0.000 1.119 112 I CB 1.800 39.824 38.000 0.041 0.000 1.289 112 I HN 0.113 nan 8.210 nan 0.000 0.438 113 I N 7.000 127.570 120.570 -0.000 0.000 2.371 113 I HA 0.214 4.384 4.170 0.000 0.000 0.282 113 I C -0.168 175.949 176.117 0.001 0.000 1.031 113 I CA -0.690 60.615 61.300 0.009 0.000 1.180 113 I CB 1.090 39.038 38.000 -0.086 0.000 1.336 113 I HN 0.362 nan 8.210 nan 0.000 0.467 114 L N 8.484 129.754 121.223 0.078 0.000 2.453 114 L HA 0.305 4.645 4.340 0.000 0.000 0.272 114 L C -0.280 176.611 176.870 0.036 0.000 1.182 114 L CA 0.622 55.545 54.840 0.138 0.000 0.858 114 L CB 0.858 43.089 42.059 0.287 0.000 1.120 114 L HN 0.295 nan 8.230 nan 0.000 0.474 115 V N 3.975 123.912 119.914 0.039 0.000 2.709 115 V HA 0.682 4.802 4.120 0.000 0.000 0.308 115 V C 0.283 176.229 176.094 -0.246 0.000 1.062 115 V CA -0.424 61.772 62.300 -0.172 0.000 0.901 115 V CB 1.734 33.416 31.823 -0.236 0.000 1.003 115 V HN 0.906 nan 8.190 nan 0.000 0.425 116 G N 2.651 111.172 108.800 -0.464 0.000 2.522 116 G HA2 0.436 4.396 3.960 0.000 0.000 0.318 116 G HA3 0.436 4.396 3.960 0.000 0.000 0.318 116 G C -0.481 174.114 174.900 -0.507 0.000 1.192 116 G CA -0.464 44.156 45.100 -0.801 0.000 0.988 116 G HN 0.541 nan 8.290 nan 0.000 0.480 117 N N 1.206 119.621 118.700 -0.476 0.000 2.463 117 N HA 0.241 4.981 4.740 0.000 0.000 0.270 117 N C 0.216 175.588 175.510 -0.230 0.000 1.205 117 N CA -0.188 52.693 53.050 -0.282 0.000 0.974 117 N CB 0.992 39.353 38.487 -0.210 0.000 1.197 117 N HN 0.557 nan 8.380 nan 0.000 0.504 118 K N -0.246 120.055 120.400 -0.164 0.000 3.150 118 K HA -0.229 4.091 4.320 0.000 0.000 0.267 118 K C 0.925 177.455 176.600 -0.118 0.000 1.028 118 K CA 0.640 56.849 56.287 -0.131 0.000 0.753 118 K CB -1.060 31.378 32.500 -0.104 0.000 1.288 118 K HN 0.674 nan 8.250 nan 0.000 0.473 119 K N 0.447 120.775 120.400 -0.120 0.000 2.147 119 K HA -0.195 4.125 4.320 0.000 0.000 0.205 119 K C 1.292 177.855 176.600 -0.062 0.000 1.049 119 K CA 1.867 58.103 56.287 -0.085 0.000 0.936 119 K CB -0.079 32.373 32.500 -0.079 0.000 0.722 119 K HN 0.448 nan 8.250 nan 0.000 0.446 120 D N 1.355 121.711 120.400 -0.075 0.000 2.265 120 D HA -0.180 4.460 4.640 0.000 0.000 0.208 120 D C 1.512 177.786 176.300 -0.045 0.000 0.977 120 D CA 0.812 54.775 54.000 -0.063 0.000 0.871 120 D CB -0.112 40.635 40.800 -0.089 0.000 0.925 120 D HN 0.239 nan 8.370 nan 0.000 0.485 121 L N 0.352 121.548 121.223 -0.045 0.000 2.591 121 L HA 0.147 4.487 4.340 0.000 0.000 0.228 121 L C 2.440 179.299 176.870 -0.017 0.000 1.133 121 L CA 0.225 55.049 54.840 -0.027 0.000 0.880 121 L CB -0.628 41.413 42.059 -0.030 0.000 1.033 121 L HN -0.027 nan 8.230 nan 0.000 0.450 122 R N 0.781 121.271 120.500 -0.016 0.000 2.090 122 R HA -0.124 4.216 4.340 0.000 0.000 0.228 122 R C 1.568 177.868 176.300 0.001 0.000 1.110 122 R CA 1.657 57.756 56.100 -0.002 0.000 0.973 122 R CB 0.064 30.366 30.300 0.004 0.000 0.869 122 R HN 0.575 nan 8.270 nan 0.000 0.440 123 N N -0.410 118.289 118.700 -0.001 0.000 2.336 123 N HA -0.063 4.677 4.740 0.000 0.000 0.189 123 N C -0.527 174.988 175.510 0.008 0.000 1.113 123 N CA -0.043 53.010 53.050 0.004 0.000 0.858 123 N CB 0.106 38.593 38.487 0.001 0.000 0.970 123 N HN 0.119 nan 8.380 nan 0.000 0.471 124 D N 1.034 121.439 120.400 0.009 0.000 2.358 124 D HA -0.035 4.605 4.640 0.000 0.000 0.258 124 D C 1.217 177.537 176.300 0.033 0.000 1.223 124 D CA -0.242 53.773 54.000 0.026 0.000 0.886 124 D CB 0.828 41.647 40.800 0.031 0.000 1.120 124 D HN 0.433 nan 8.370 nan 0.000 0.482 125 E N 2.913 123.142 120.200 0.048 0.000 2.110 125 E HA -0.345 4.005 4.350 0.000 0.000 0.193 125 E C 1.404 178.049 176.600 0.075 0.000 0.988 125 E CA 0.956 57.386 56.400 0.050 0.000 0.804 125 E CB -0.320 29.409 29.700 0.049 0.000 0.745 125 E HN 0.685 nan 8.360 nan 0.000 0.458 126 H N 1.787 120.860 119.070 0.006 0.000 2.319 126 H HA -0.143 4.413 4.556 0.000 0.000 0.297 126 H C 2.173 177.507 175.328 0.010 0.000 1.097 126 H CA 3.133 59.186 56.048 0.008 0.000 1.285 126 H CB -0.661 29.107 29.762 0.009 0.000 1.368 126 H HN 0.383 nan 8.280 nan 0.000 0.495 127 T N -1.619 112.809 114.554 -0.209 0.000 2.904 127 T HA -0.060 4.290 4.350 0.000 0.000 0.267 127 T C 2.119 176.742 174.700 -0.129 0.000 1.059 127 T CA 1.017 62.970 62.100 -0.245 0.000 1.137 127 T CB -0.169 68.629 68.868 -0.118 0.000 0.879 127 T HN 0.332 nan 8.240 nan 0.000 0.467 128 R N 0.704 121.167 120.500 -0.062 0.000 2.096 128 R HA 0.041 4.381 4.340 0.000 0.000 0.235 128 R C 2.834 179.115 176.300 -0.032 0.000 1.127 128 R CA 1.393 57.475 56.100 -0.030 0.000 0.968 128 R CB -0.317 29.979 30.300 -0.006 0.000 0.861 128 R HN 0.446 nan 8.270 nan 0.000 0.440 129 R N 1.088 121.567 120.500 -0.034 0.000 2.061 129 R HA -0.130 4.210 4.340 0.000 0.000 0.230 129 R C 1.921 178.199 176.300 -0.037 0.000 1.140 129 R CA 1.387 57.478 56.100 -0.015 0.000 0.940 129 R CB -0.040 30.275 30.300 0.025 0.000 0.839 129 R HN 0.056 nan 8.270 nan 0.000 0.429 130 E N 0.899 121.042 120.200 -0.095 0.000 2.097 130 E HA -0.235 4.115 4.350 0.000 0.000 0.196 130 E C 2.116 178.683 176.600 -0.055 0.000 1.000 130 E CA 1.317 57.663 56.400 -0.090 0.000 0.804 130 E CB -0.279 29.310 29.700 -0.185 0.000 0.740 130 E HN 0.426 nan 8.360 nan 0.000 0.454 131 L N 0.287 121.475 121.223 -0.058 0.000 2.017 131 L HA -0.192 4.148 4.340 0.000 0.000 0.208 131 L C 2.572 179.433 176.870 -0.015 0.000 1.073 131 L CA 1.159 55.981 54.840 -0.030 0.000 0.745 131 L CB -0.528 41.516 42.059 -0.025 0.000 0.894 131 L HN 0.077 nan 8.230 nan 0.000 0.432 132 A N 0.296 123.108 122.820 -0.015 0.000 1.903 132 A HA -0.299 4.021 4.320 0.000 0.000 0.219 132 A C 2.269 179.852 177.584 -0.003 0.000 1.191 132 A CA 2.203 54.237 52.037 -0.006 0.000 0.638 132 A CB -0.514 18.484 19.000 -0.003 0.000 0.823 132 A HN 0.380 nan 8.150 nan 0.000 0.451 133 K N -1.215 119.183 120.400 -0.004 0.000 2.074 133 K HA -0.126 4.194 4.320 0.000 0.000 0.209 133 K C 1.485 178.085 176.600 0.001 0.000 1.048 133 K CA 1.530 57.817 56.287 0.001 0.000 0.926 133 K CB -0.258 32.243 32.500 0.002 0.000 0.713 133 K HN 0.377 nan 8.250 nan 0.000 0.444 134 M N 0.845 120.444 119.600 -0.001 0.000 2.628 134 M HA 0.048 4.528 4.480 0.000 0.000 0.232 134 M C -0.247 176.054 176.300 0.001 0.000 1.128 134 M CA 0.586 55.887 55.300 0.001 0.000 1.040 134 M CB -0.211 32.389 32.600 0.001 0.000 1.608 134 M HN 0.019 nan 8.290 nan 0.000 0.507 135 K N 1.266 121.666 120.400 0.000 0.000 3.161 135 K HA -0.163 4.157 4.320 0.000 0.000 0.270 135 K C -0.494 176.107 176.600 0.001 0.000 1.115 135 K CA 0.521 56.808 56.287 0.001 0.000 0.789 135 K CB -1.751 30.749 32.500 0.000 0.000 1.256 135 K HN 0.572 nan 8.250 nan 0.000 0.492 136 Q N -0.244 119.556 119.800 0.001 0.000 2.553 136 Q HA 0.533 4.873 4.340 0.000 0.000 0.293 136 Q C -0.525 175.477 176.000 0.003 0.000 1.038 136 Q CA -1.043 54.763 55.803 0.004 0.000 0.777 136 Q CB 2.548 31.291 28.738 0.008 0.000 1.487 136 Q HN 0.336 nan 8.270 nan 0.000 0.426 137 E N -0.668 119.537 120.200 0.009 0.000 2.408 137 E HA 0.587 4.937 4.350 0.000 0.000 0.275 137 E C -2.800 173.812 176.600 0.021 0.000 0.935 137 E CA -2.218 54.187 56.400 0.009 0.000 0.775 137 E CB 1.629 31.334 29.700 0.008 0.000 1.277 137 E HN 0.135 nan 8.360 nan 0.000 0.455 138 P HA -0.092 nan 4.420 nan 0.000 0.270 138 P C -0.640 176.696 177.300 0.059 0.000 1.216 138 P CA -0.188 62.934 63.100 0.036 0.000 0.788 138 P CB 0.378 32.093 31.700 0.024 0.000 0.883 139 V N 2.402 122.376 119.914 0.101 0.000 2.488 139 V HA 0.104 4.224 4.120 0.000 0.000 0.277 139 V C 0.679 176.843 176.094 0.117 0.000 1.046 139 V CA 0.018 62.403 62.300 0.141 0.000 0.986 139 V CB 0.382 32.392 31.823 0.311 0.000 0.989 139 V HN 0.412 nan 8.190 nan 0.000 0.475 140 K N 6.059 126.504 120.400 0.075 0.000 2.205 140 K HA 0.285 4.605 4.320 0.000 0.000 0.279 140 K C -1.700 174.929 176.600 0.049 0.000 1.027 140 K CA -1.506 54.812 56.287 0.051 0.000 0.932 140 K CB 1.226 33.738 32.500 0.019 0.000 1.032 140 K HN 0.311 nan 8.250 nan 0.000 0.466 141 P HA -0.281 nan 4.420 nan 0.000 0.218 141 P C 0.344 177.597 177.300 -0.078 0.000 1.154 141 P CA 1.528 64.665 63.100 0.062 0.000 0.872 141 P CB 0.219 31.971 31.700 0.086 0.000 0.790 142 E N -0.375 119.791 120.200 -0.056 0.000 2.097 142 E HA -0.239 4.111 4.350 0.000 0.000 0.196 142 E C 1.943 178.460 176.600 -0.138 0.000 1.000 142 E CA 1.232 57.580 56.400 -0.087 0.000 0.804 142 E CB -0.481 29.189 29.700 -0.050 0.000 0.740 142 E HN 0.498 nan 8.360 nan 0.000 0.454 143 E N 0.193 120.324 120.200 -0.115 0.000 2.106 143 E HA -0.123 4.227 4.350 0.000 0.000 0.192 143 E C 2.235 178.689 176.600 -0.244 0.000 0.984 143 E CA 0.807 57.126 56.400 -0.135 0.000 0.806 143 E CB -0.194 29.461 29.700 -0.074 0.000 0.750 143 E HN 0.328 nan 8.360 nan 0.000 0.458 144 G N 1.668 110.263 108.800 -0.342 0.000 2.453 144 G HA2 -0.281 3.679 3.960 0.000 0.000 0.215 144 G HA3 -0.281 3.679 3.960 0.000 0.000 0.215 144 G C 1.526 175.818 174.900 -1.013 0.000 1.201 144 G CA 0.582 45.234 45.100 -0.747 0.000 0.784 144 G HN 0.087 nan 8.290 nan 0.000 0.545 145 R N 0.482 120.392 120.500 -0.984 0.000 2.103 145 R HA -0.085 4.255 4.340 0.000 0.000 0.242 145 R C 2.215 178.361 176.300 -0.256 0.000 1.142 145 R CA 1.497 57.304 56.100 -0.489 0.000 0.960 145 R CB -0.402 29.746 30.300 -0.253 0.000 0.858 145 R HN 0.318 nan 8.270 nan 0.000 0.439 146 D N 0.619 120.881 120.400 -0.231 0.000 2.092 146 D HA -0.189 4.451 4.640 0.000 0.000 0.193 146 D C 1.828 178.049 176.300 -0.131 0.000 0.994 146 D CA 1.306 55.218 54.000 -0.146 0.000 0.828 146 D CB -0.162 40.561 40.800 -0.128 0.000 0.963 146 D HN 0.056 nan 8.370 nan 0.000 0.450 147 M N 1.345 120.844 119.600 -0.169 0.000 2.080 147 M HA -0.093 4.387 4.480 0.000 0.000 0.260 147 M C 2.017 178.275 176.300 -0.071 0.000 1.068 147 M CA 1.388 56.607 55.300 -0.134 0.000 1.109 147 M CB -0.633 31.845 32.600 -0.204 0.000 1.342 147 M HN -0.006 nan 8.290 nan 0.000 0.405 148 A N -0.307 122.480 122.820 -0.056 0.000 1.917 148 A HA -0.234 4.086 4.320 0.000 0.000 0.219 148 A C 1.989 179.584 177.584 0.019 0.000 1.182 148 A CA 2.436 54.502 52.037 0.047 0.000 0.633 148 A CB -1.122 17.958 19.000 0.133 0.000 0.819 148 A HN 0.668 nan 8.150 nan 0.000 0.448 149 N N -1.414 117.273 118.700 -0.021 0.000 2.333 149 N HA -0.020 4.720 4.740 0.000 0.000 0.178 149 N C 1.770 177.266 175.510 -0.022 0.000 1.018 149 N CA 0.965 54.003 53.050 -0.021 0.000 0.882 149 N CB -0.256 38.209 38.487 -0.035 0.000 0.984 149 N HN 0.584 nan 8.380 nan 0.000 0.434 150 R N 1.279 121.759 120.500 -0.034 0.000 2.091 150 R HA -0.074 4.266 4.340 0.000 0.000 0.238 150 R C 1.809 178.098 176.300 -0.018 0.000 1.136 150 R CA 1.412 57.493 56.100 -0.032 0.000 0.959 150 R CB -0.291 29.980 30.300 -0.047 0.000 0.856 150 R HN 0.405 nan 8.270 nan 0.000 0.437 151 I N -3.453 117.112 120.570 -0.007 0.000 3.226 151 I HA 0.306 4.476 4.170 0.000 0.000 0.277 151 I C 0.890 177.017 176.117 0.017 0.000 1.243 151 I CA 0.785 62.091 61.300 0.009 0.000 1.459 151 I CB 0.282 38.297 38.000 0.025 0.000 1.093 151 I HN 0.330 nan 8.210 nan 0.000 0.453 152 G N 1.834 110.644 108.800 0.016 0.000 2.165 152 G HA2 -0.143 3.817 3.960 0.000 0.000 0.226 152 G HA3 -0.143 3.817 3.960 0.000 0.000 0.226 152 G C 0.395 175.323 174.900 0.047 0.000 1.035 152 G CA -0.006 45.107 45.100 0.021 0.000 0.744 152 G HN 0.916 nan 8.290 nan 0.000 0.501 153 A N -0.637 122.221 122.820 0.063 0.000 2.455 153 A HA 0.563 4.883 4.320 0.000 0.000 0.244 153 A C 0.901 178.566 177.584 0.134 0.000 1.099 153 A CA 0.959 53.060 52.037 0.107 0.000 0.786 153 A CB 0.216 19.289 19.000 0.122 0.000 1.051 153 A HN 1.356 nan 8.150 nan 0.000 0.508 154 F N -0.179 119.776 119.950 0.009 0.000 2.797 154 F HA 0.442 4.969 4.527 0.000 0.000 0.302 154 F C 0.915 176.720 175.800 0.008 0.000 1.130 154 F CA 0.983 58.984 58.000 0.002 0.000 1.387 154 F CB -0.173 38.821 39.000 -0.010 0.000 1.107 154 F HN 0.934 nan 8.300 nan 0.000 0.577 155 G N -0.358 108.540 108.800 0.163 0.000 2.352 155 G HA2 0.168 4.128 3.960 0.000 0.000 0.303 155 G HA3 0.168 4.128 3.960 0.000 0.000 0.303 155 G C -2.403 172.596 174.900 0.165 0.000 1.593 155 G CA -0.896 44.274 45.100 0.117 0.000 0.963 155 G HN 0.081 nan 8.290 nan 0.000 0.685 156 Y N 1.835 122.155 120.300 0.032 0.000 2.453 156 Y HA 0.903 5.453 4.550 0.000 0.000 0.326 156 Y C 0.127 176.041 175.900 0.023 0.000 1.186 156 Y CA -1.163 56.962 58.100 0.041 0.000 1.200 156 Y CB 1.554 40.039 38.460 0.042 0.000 1.247 156 Y HN 0.659 nan 8.280 nan 0.000 0.482 157 M N 3.870 122.933 119.600 -0.896 0.000 2.490 157 M HA 0.244 4.724 4.480 0.000 0.000 0.286 157 M C -1.759 174.108 176.300 -0.722 0.000 1.185 157 M CA -0.513 54.416 55.300 -0.619 0.000 0.912 157 M CB 2.792 35.202 32.600 -0.316 0.000 1.744 157 M HN 0.730 nan 8.290 nan 0.000 0.494 158 E N 1.003 120.943 120.200 -0.432 0.000 2.299 158 E HA 0.802 5.152 4.350 0.000 0.000 0.265 158 E C -1.241 175.235 176.600 -0.207 0.000 0.911 158 E CA -0.738 55.476 56.400 -0.310 0.000 0.789 158 E CB 2.923 32.519 29.700 -0.174 0.000 1.246 158 E HN 0.870 nan 8.360 nan 0.000 0.427 159 C N -0.959 118.230 119.300 -0.185 0.000 3.295 159 C HA 0.801 5.261 4.460 0.000 0.000 0.341 159 C C -0.971 173.942 174.990 -0.127 0.000 1.418 159 C CA -0.935 58.001 59.018 -0.136 0.000 1.240 159 C CB 1.202 28.863 27.740 -0.132 0.000 1.562 159 C HN 0.609 nan 8.230 nan 0.000 0.457 160 S N -0.335 115.302 115.700 -0.105 0.000 2.672 160 S HA 0.667 5.137 4.470 0.000 0.000 0.291 160 S C 0.605 175.127 174.600 -0.129 0.000 1.145 160 S CA 0.331 58.455 58.200 -0.127 0.000 1.013 160 S CB 1.498 64.621 63.200 -0.127 0.000 1.017 160 S HN 2.089 nan 8.310 nan 0.000 0.487 161 A N 5.213 127.941 122.820 -0.152 0.000 1.969 161 A HA 0.040 4.360 4.320 0.000 0.000 0.218 161 A C 1.909 179.276 177.584 -0.361 0.000 1.169 161 A CA 1.152 53.119 52.037 -0.116 0.000 0.635 161 A CB -0.333 18.657 19.000 -0.016 0.000 0.810 161 A HN 0.860 nan 8.150 nan 0.000 0.445 162 K N -0.471 119.516 120.400 -0.688 0.000 2.001 162 K HA -0.099 4.221 4.320 0.000 0.000 0.208 162 K C 1.989 178.348 176.600 -0.401 0.000 1.048 162 K CA 1.818 57.483 56.287 -1.037 0.000 0.932 162 K CB -0.382 31.669 32.500 -0.748 0.000 0.715 162 K HN 0.644 nan 8.250 nan 0.000 0.437 163 T N -1.553 112.864 114.554 -0.228 0.000 3.107 163 T HA 0.148 4.498 4.350 0.000 0.000 0.249 163 T C 0.474 175.146 174.700 -0.046 0.000 1.096 163 T CA -0.112 61.927 62.100 -0.102 0.000 1.012 163 T CB -0.060 68.759 68.868 -0.082 0.000 0.977 163 T HN 0.172 nan 8.240 nan 0.000 0.527 164 K N 0.287 120.662 120.400 -0.042 0.000 3.426 164 K HA -0.190 4.130 4.320 0.000 0.000 0.315 164 K C -0.310 176.298 176.600 0.013 0.000 1.293 164 K CA 1.102 57.400 56.287 0.018 0.000 0.955 164 K CB -1.931 30.600 32.500 0.052 0.000 1.238 164 K HN 0.565 nan 8.250 nan 0.000 0.441 165 D N 0.788 121.176 120.400 -0.021 0.000 2.363 165 D HA 0.236 4.876 4.640 0.000 0.000 0.263 165 D C 1.295 177.577 176.300 -0.029 0.000 1.258 165 D CA 1.913 55.900 54.000 -0.021 0.000 0.907 165 D CB 0.218 40.996 40.800 -0.036 0.000 1.107 165 D HN 0.388 nan 8.370 nan 0.000 0.495 166 G N 2.285 111.076 108.800 -0.015 0.000 2.217 166 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 166 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 166 G C 1.237 176.119 174.900 -0.030 0.000 0.990 166 G CA 0.216 45.294 45.100 -0.037 0.000 0.627 166 G HN 0.511 nan 8.290 nan 0.000 0.522 167 V N 1.642 121.571 119.914 0.025 0.000 2.214 167 V HA -0.230 3.890 4.120 0.000 0.000 0.245 167 V C 2.803 178.992 176.094 0.159 0.000 1.047 167 V CA 3.129 65.491 62.300 0.103 0.000 0.998 167 V CB -0.638 31.301 31.823 0.194 0.000 0.633 167 V HN 0.607 nan 8.190 nan 0.000 0.446 168 R N 0.830 121.454 120.500 0.208 0.000 2.134 168 R HA -0.250 4.090 4.340 0.000 0.000 0.248 168 R C 1.972 178.336 176.300 0.107 0.000 1.143 168 R CA 2.279 58.520 56.100 0.236 0.000 0.957 168 R CB -0.791 29.624 30.300 0.192 0.000 0.867 168 R HN 0.566 nan 8.270 nan 0.000 0.441 169 E N -0.402 119.820 120.200 0.037 0.000 2.118 169 E HA -0.129 4.221 4.350 0.000 0.000 0.195 169 E C 1.968 178.514 176.600 -0.091 0.000 0.992 169 E CA 1.594 57.985 56.400 -0.016 0.000 0.804 169 E CB -0.253 29.430 29.700 -0.029 0.000 0.741 169 E HN 0.226 nan 8.360 nan 0.000 0.458 170 V N 0.043 119.845 119.914 -0.188 0.000 2.270 170 V HA -0.222 3.898 4.120 0.000 0.000 0.245 170 V C 1.819 177.622 176.094 -0.485 0.000 1.043 170 V CA 1.733 63.804 62.300 -0.381 0.000 1.014 170 V CB -0.545 30.927 31.823 -0.585 0.000 0.645 170 V HN 0.198 nan 8.190 nan 0.000 0.447 171 F N 0.304 120.038 119.950 -0.361 0.000 2.407 171 F HA -0.040 4.487 4.527 0.000 0.000 0.299 171 F C 2.412 178.065 175.800 -0.245 0.000 1.097 171 F CA 1.484 59.196 58.000 -0.479 0.000 1.422 171 F CB -0.293 37.954 39.000 -1.254 0.000 1.067 171 F HN 0.203 nan 8.300 nan 0.000 0.539 172 E N 0.250 120.447 120.200 -0.006 0.000 2.076 172 E HA -0.203 4.147 4.350 0.000 0.000 0.190 172 E C 2.305 178.909 176.600 0.006 0.000 0.979 172 E CA 0.827 57.251 56.400 0.040 0.000 0.807 172 E CB -0.107 29.629 29.700 0.060 0.000 0.761 172 E HN 0.386 nan 8.360 nan 0.000 0.454 173 M N 0.045 119.629 119.600 -0.027 0.000 2.175 173 M HA -0.067 4.413 4.480 0.000 0.000 0.264 173 M C 2.105 178.365 176.300 -0.068 0.000 1.063 173 M CA 1.534 56.836 55.300 0.004 0.000 1.119 173 M CB 0.032 32.642 32.600 0.015 0.000 1.377 173 M HN 0.208 nan 8.290 nan 0.000 0.415 174 A N -0.520 122.214 122.820 -0.144 0.000 1.968 174 A HA -0.096 4.224 4.320 0.000 0.000 0.217 174 A C 1.988 179.472 177.584 -0.167 0.000 1.169 174 A CA 1.960 53.873 52.037 -0.206 0.000 0.638 174 A CB -1.042 17.829 19.000 -0.215 0.000 0.812 174 A HN 0.531 nan 8.150 nan 0.000 0.446 175 T N -0.783 113.727 114.554 -0.073 0.000 2.821 175 T HA -0.115 4.235 4.350 0.000 0.000 0.267 175 T C 2.056 176.723 174.700 -0.055 0.000 1.046 175 T CA 1.485 63.569 62.100 -0.027 0.000 1.139 175 T CB -0.172 68.719 68.868 0.039 0.000 0.871 175 T HN 0.544 nan 8.240 nan 0.000 0.454 176 R N 0.831 121.296 120.500 -0.057 0.000 2.066 176 R HA 0.029 4.369 4.340 0.000 0.000 0.232 176 R C 2.632 178.855 176.300 -0.128 0.000 1.131 176 R CA 1.306 57.390 56.100 -0.027 0.000 0.955 176 R CB -0.435 29.899 30.300 0.057 0.000 0.851 176 R HN 0.346 nan 8.270 nan 0.000 0.432 177 A N 0.435 122.999 122.820 -0.426 0.000 2.024 177 A HA -0.109 4.211 4.320 0.000 0.000 0.220 177 A C 2.227 179.555 177.584 -0.427 0.000 1.164 177 A CA 1.673 53.150 52.037 -0.934 0.000 0.643 177 A CB -0.594 17.267 19.000 -1.898 0.000 0.806 177 A HN 0.538 nan 8.150 nan 0.000 0.451 178 A N -0.436 122.226 122.820 -0.263 0.000 1.968 178 A HA 0.109 4.429 4.320 0.000 0.000 0.217 178 A C 1.989 179.526 177.584 -0.077 0.000 1.169 178 A CA 1.146 53.098 52.037 -0.142 0.000 0.638 178 A CB -0.446 18.500 19.000 -0.090 0.000 0.812 178 A HN 0.454 nan 8.150 nan 0.000 0.446 179 L N -0.388 120.801 121.223 -0.057 0.000 2.465 179 L HA -0.055 4.285 4.340 0.000 0.000 0.224 179 L C 1.757 178.625 176.870 -0.003 0.000 1.145 179 L CA 0.289 55.119 54.840 -0.017 0.000 0.834 179 L CB -0.306 41.754 42.059 0.001 0.000 0.944 179 L HN 0.580 nan 8.230 nan 0.000 0.451 180 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 180 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 180 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 180 Q CB 0.000 28.788 28.738 0.084 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481