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 3no5_1_C DATA FIRST_RESID 2 DATA SEQUENCE NKPCIISVAI TGSLPRKKDN PAVPITVSEQ VESTQAAFEA GATLVHLHVR DATA SEQUENCE NDDETPTSNP DRFALVLEGI RKHAPGXITQ VSTGGRSGAG NERGAXLSLR DATA SEQUENCE PDXASLATGS VNFPTRVYDN PPELVDWLAA EXKTYGIKPE VEAFDLSXIF DATA SEQUENCE QAAAXQAAGA IVGPLHIQFV XGIKNAXPVD REVLEFYVQT LKRLSPDATW DATA SEQUENCE TGAGIGRHQL TXARWSLELG GHCRTGLEDN VRLDKNTLAP SNAALVRQVA DATA SEQUENCE ELCEEYGRPV ATAAQAREIX SLG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.014 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.496 38.487 0.015 0.000 1.341 3 K N 1.185 121.591 120.400 0.009 0.000 2.350 3 K HA 0.686 5.006 4.320 0.001 0.000 0.279 3 K C -2.602 174.004 176.600 0.010 0.000 1.027 3 K CA -1.157 55.134 56.287 0.007 0.000 0.969 3 K CB -0.527 31.969 32.500 -0.006 0.000 0.954 3 K HN 0.421 nan 8.250 nan 0.000 0.474 4 P HA 0.167 nan 4.420 nan 0.000 0.269 4 P C -0.482 176.863 177.300 0.075 0.000 1.215 4 P CA -0.629 62.494 63.100 0.038 0.000 0.780 4 P CB 0.781 32.501 31.700 0.033 0.000 0.898 5 C N 4.648 123.990 119.300 0.071 0.000 2.345 5 C HA 0.540 5.001 4.460 0.001 0.000 0.323 5 C C -0.064 175.012 174.990 0.143 0.000 1.276 5 C CA -0.753 58.343 59.018 0.130 0.000 1.543 5 C CB -1.128 26.625 27.740 0.022 0.000 2.211 5 C HN 0.457 nan 8.230 nan 0.000 0.493 6 I N 6.771 127.485 120.570 0.239 0.000 2.441 6 I HA 0.294 4.465 4.170 0.001 0.000 0.287 6 I C 0.053 176.193 176.117 0.038 0.000 1.049 6 I CA 0.315 61.620 61.300 0.009 0.000 1.381 6 I CB 0.781 38.633 38.000 -0.247 0.000 1.409 6 I HN 0.503 nan 8.210 nan 0.000 0.523 7 I N 5.779 126.360 120.570 0.017 0.000 2.307 7 I HA 0.198 4.368 4.170 0.001 0.000 0.289 7 I C 0.055 176.191 176.117 0.033 0.000 1.021 7 I CA -0.070 61.246 61.300 0.027 0.000 1.224 7 I CB 1.002 39.015 38.000 0.022 0.000 1.376 7 I HN 0.514 nan 8.210 nan 0.000 0.470 8 S N 5.097 120.821 115.700 0.040 0.000 2.554 8 S HA 0.396 4.866 4.470 0.001 0.000 0.278 8 S C -0.360 174.282 174.600 0.070 0.000 1.242 8 S CA -0.524 57.710 58.200 0.056 0.000 1.051 8 S CB 2.072 65.306 63.200 0.058 0.000 0.986 8 S HN 0.417 nan 8.310 nan 0.000 0.502 9 V N 3.263 123.234 119.914 0.095 0.000 2.376 9 V HA 0.677 4.798 4.120 0.001 0.000 0.287 9 V C -0.277 175.904 176.094 0.144 0.000 1.015 9 V CA -0.745 61.614 62.300 0.099 0.000 0.834 9 V CB 0.879 32.755 31.823 0.087 0.000 1.001 9 V HN 0.973 nan 8.190 nan 0.000 0.428 10 A N 6.999 129.907 122.820 0.147 0.000 2.506 10 A HA 0.429 4.750 4.320 0.001 0.000 0.320 10 A C 1.054 178.726 177.584 0.148 0.000 1.424 10 A CA -0.222 51.953 52.037 0.230 0.000 1.044 10 A CB -0.118 19.001 19.000 0.198 0.000 1.140 10 A HN 1.164 nan 8.150 nan 0.000 0.538 11 I N 0.115 120.765 120.570 0.133 0.000 2.353 11 I HA -0.059 4.111 4.170 0.001 0.000 0.248 11 I C 1.299 177.441 176.117 0.042 0.000 1.119 11 I CA 2.103 63.447 61.300 0.073 0.000 1.417 11 I CB -0.198 37.837 38.000 0.059 0.000 1.078 11 I HN 0.370 nan 8.210 nan 0.000 0.421 12 T N -0.529 114.050 114.554 0.041 0.000 3.280 12 T HA 0.507 4.858 4.350 0.001 0.000 0.256 12 T C 0.914 175.564 174.700 -0.082 0.000 0.995 12 T CA 0.521 62.616 62.100 -0.009 0.000 1.144 12 T CB 0.110 68.976 68.868 -0.003 0.000 1.140 12 T HN 0.725 nan 8.240 nan 0.000 0.423 13 G N 1.488 110.165 108.800 -0.205 0.000 2.642 13 G HA2 -0.234 3.726 3.960 0.001 0.000 0.231 13 G HA3 -0.234 3.726 3.960 0.001 0.000 0.231 13 G C 0.773 175.418 174.900 -0.426 0.000 1.338 13 G CA 0.565 45.288 45.100 -0.629 0.000 0.883 13 G HN 0.971 nan 8.290 nan 0.000 0.570 14 S N -1.382 114.139 115.700 -0.298 0.000 2.520 14 S HA 0.402 4.873 4.470 0.001 0.000 0.219 14 S C 2.133 176.718 174.600 -0.025 0.000 1.028 14 S CA 0.985 59.160 58.200 -0.042 0.000 0.921 14 S CB 0.347 63.600 63.200 0.088 0.000 0.844 14 S HN 0.658 nan 8.310 nan 0.000 0.495 15 L N 0.812 122.004 121.223 -0.052 0.000 2.269 15 L HA 0.334 4.674 4.340 0.001 0.000 0.200 15 L C -2.018 174.833 176.870 -0.033 0.000 1.069 15 L CA -0.485 54.337 54.840 -0.030 0.000 0.804 15 L CB -0.962 41.078 42.059 -0.032 0.000 0.987 15 L HN 0.125 nan 8.230 nan 0.000 0.468 16 P HA 0.037 nan 4.420 nan 0.000 0.265 16 P C -0.695 176.589 177.300 -0.027 0.000 1.193 16 P CA 0.543 63.622 63.100 -0.035 0.000 0.765 16 P CB 0.505 32.182 31.700 -0.039 0.000 0.823 17 R N 2.417 122.905 120.500 -0.021 0.000 2.939 17 R HA 0.335 4.675 4.340 0.001 0.000 0.254 17 R C 1.250 177.540 176.300 -0.016 0.000 1.123 17 R CA -0.890 55.200 56.100 -0.017 0.000 1.020 17 R CB 0.699 30.992 30.300 -0.013 0.000 1.206 17 R HN 0.273 nan 8.270 nan 0.000 0.491 18 K N 0.994 121.386 120.400 -0.014 0.000 2.147 18 K HA -0.096 4.224 4.320 0.001 0.000 0.205 18 K C 1.702 178.295 176.600 -0.012 0.000 1.049 18 K CA 1.178 57.457 56.287 -0.013 0.000 0.936 18 K CB 0.023 32.516 32.500 -0.012 0.000 0.722 18 K HN 0.205 nan 8.250 nan 0.000 0.446 19 K N 1.022 121.415 120.400 -0.011 0.000 2.211 19 K HA -0.081 4.240 4.320 0.001 0.000 0.203 19 K C 1.588 178.181 176.600 -0.012 0.000 1.050 19 K CA 1.304 57.585 56.287 -0.010 0.000 0.945 19 K CB -0.319 32.176 32.500 -0.009 0.000 0.732 19 K HN 0.342 nan 8.250 nan 0.000 0.451 20 D N -0.222 120.170 120.400 -0.014 0.000 2.137 20 D HA -0.014 4.626 4.640 0.001 0.000 0.202 20 D C 0.465 176.756 176.300 -0.015 0.000 0.970 20 D CA 0.986 54.976 54.000 -0.016 0.000 0.837 20 D CB 0.069 40.858 40.800 -0.019 0.000 0.981 20 D HN 0.177 nan 8.370 nan 0.000 0.475 21 N N -0.893 117.798 118.700 -0.014 0.000 2.600 21 N HA 0.057 4.797 4.740 0.001 0.000 0.272 21 N C -2.500 173.003 175.510 -0.012 0.000 1.095 21 N CA -1.095 51.947 53.050 -0.013 0.000 0.993 21 N CB 2.204 40.682 38.487 -0.014 0.000 1.603 21 N HN -0.288 nan 8.380 nan 0.000 0.526 22 P HA -0.001 nan 4.420 nan 0.000 0.230 22 P C 0.803 178.096 177.300 -0.011 0.000 1.158 22 P CA 0.541 63.635 63.100 -0.011 0.000 0.769 22 P CB 0.272 31.967 31.700 -0.010 0.000 0.807 23 A N -0.008 122.806 122.820 -0.010 0.000 2.119 23 A HA 0.032 4.352 4.320 0.001 0.000 0.217 23 A C 1.185 178.764 177.584 -0.009 0.000 1.153 23 A CA 0.308 52.340 52.037 -0.008 0.000 0.692 23 A CB -1.017 17.980 19.000 -0.006 0.000 0.799 23 A HN 0.062 nan 8.150 nan 0.000 0.458 24 V N 3.262 123.170 119.914 -0.011 0.000 2.458 24 V HA 0.098 4.218 4.120 0.001 0.000 0.287 24 V C -2.122 173.963 176.094 -0.015 0.000 1.009 24 V CA -0.933 61.359 62.300 -0.012 0.000 1.091 24 V CB 0.227 32.040 31.823 -0.016 0.000 0.960 24 V HN 0.339 nan 8.190 nan 0.000 0.476 25 P HA 0.267 nan 4.420 nan 0.000 0.282 25 P C 0.265 177.549 177.300 -0.026 0.000 1.262 25 P CA -0.066 63.023 63.100 -0.019 0.000 0.773 25 P CB 1.569 33.259 31.700 -0.016 0.000 0.879 26 I N 1.211 121.764 120.570 -0.029 0.000 3.366 26 I HA 0.035 4.205 4.170 0.001 0.000 0.267 26 I C 1.534 177.626 176.117 -0.042 0.000 1.149 26 I CA 0.908 62.188 61.300 -0.034 0.000 1.436 26 I CB -1.180 36.804 38.000 -0.027 0.000 1.379 26 I HN 0.295 nan 8.210 nan 0.000 0.460 27 T N -0.581 113.951 114.554 -0.037 0.000 2.766 27 T HA 0.291 4.641 4.350 0.001 0.000 0.295 27 T C 1.467 176.139 174.700 -0.046 0.000 1.024 27 T CA -0.387 61.690 62.100 -0.039 0.000 1.018 27 T CB 1.769 70.618 68.868 -0.031 0.000 1.002 27 T HN -0.073 nan 8.240 nan 0.000 0.532 28 V N 1.851 121.737 119.914 -0.046 0.000 2.287 28 V HA -0.203 3.917 4.120 0.001 0.000 0.248 28 V C 3.164 179.230 176.094 -0.046 0.000 1.053 28 V CA 2.497 64.769 62.300 -0.047 0.000 1.027 28 V CB -1.444 30.357 31.823 -0.037 0.000 0.646 28 V HN 1.117 nan 8.190 nan 0.000 0.447 29 S N -0.120 115.553 115.700 -0.045 0.000 2.368 29 S HA -0.265 4.205 4.470 0.001 0.000 0.225 29 S C 1.832 176.395 174.600 -0.062 0.000 1.030 29 S CA 1.744 59.909 58.200 -0.058 0.000 0.999 29 S CB -0.536 62.635 63.200 -0.048 0.000 0.844 29 S HN 0.706 nan 8.310 nan 0.000 0.459 30 E N 1.239 121.411 120.200 -0.047 0.000 2.077 30 E HA -0.150 4.201 4.350 0.001 0.000 0.193 30 E C 2.559 179.136 176.600 -0.038 0.000 0.989 30 E CA 1.379 57.755 56.400 -0.040 0.000 0.800 30 E CB -0.204 29.477 29.700 -0.031 0.000 0.746 30 E HN 0.671 nan 8.360 nan 0.000 0.452 31 Q N 0.129 119.905 119.800 -0.040 0.000 2.119 31 Q HA -0.123 4.217 4.340 0.001 0.000 0.201 31 Q C 2.360 178.342 176.000 -0.031 0.000 0.972 31 Q CA 1.111 56.895 55.803 -0.032 0.000 0.847 31 Q CB 0.112 28.825 28.738 -0.042 0.000 0.903 31 Q HN 0.163 nan 8.270 nan 0.000 0.433 32 V N 1.197 121.081 119.914 -0.050 0.000 2.307 32 V HA -0.242 3.879 4.120 0.001 0.000 0.245 32 V C 1.876 177.918 176.094 -0.086 0.000 1.045 32 V CA 1.877 64.138 62.300 -0.065 0.000 1.024 32 V CB -0.423 31.343 31.823 -0.094 0.000 0.651 32 V HN 0.345 nan 8.190 nan 0.000 0.449 33 E N -0.210 119.930 120.200 -0.099 0.000 2.106 33 E HA -0.185 4.165 4.350 0.001 0.000 0.192 33 E C 2.408 178.992 176.600 -0.027 0.000 0.984 33 E CA 1.413 57.764 56.400 -0.082 0.000 0.806 33 E CB -0.231 29.422 29.700 -0.079 0.000 0.750 33 E HN 0.496 nan 8.360 nan 0.000 0.458 34 S N -0.138 115.553 115.700 -0.016 0.000 2.383 34 S HA -0.133 4.338 4.470 0.001 0.000 0.227 34 S C 2.030 176.648 174.600 0.030 0.000 1.026 34 S CA 1.597 59.801 58.200 0.007 0.000 0.981 34 S CB -0.210 62.992 63.200 0.004 0.000 0.818 34 S HN 0.208 nan 8.310 nan 0.000 0.472 35 T N 1.612 116.183 114.554 0.028 0.000 2.737 35 T HA -0.104 4.247 4.350 0.001 0.000 0.265 35 T C 1.915 176.672 174.700 0.095 0.000 1.038 35 T CA 1.486 63.619 62.100 0.055 0.000 1.144 35 T CB -0.409 68.476 68.868 0.030 0.000 0.866 35 T HN 0.529 nan 8.240 nan 0.000 0.434 36 Q N 0.658 120.502 119.800 0.074 0.000 2.061 36 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 36 Q C 2.498 178.600 176.000 0.170 0.000 0.984 36 Q CA 1.603 57.486 55.803 0.134 0.000 0.846 36 Q CB -0.302 28.488 28.738 0.087 0.000 0.902 36 Q HN 0.542 nan 8.270 nan 0.000 0.421 37 A N 0.604 123.481 122.820 0.095 0.000 1.902 37 A HA -0.108 4.212 4.320 0.001 0.000 0.217 37 A C 2.249 179.880 177.584 0.079 0.000 1.181 37 A CA 1.670 53.751 52.037 0.073 0.000 0.623 37 A CB -0.891 18.133 19.000 0.040 0.000 0.818 37 A HN 0.557 nan 8.150 nan 0.000 0.443 38 A N -1.321 121.555 122.820 0.093 0.000 1.930 38 A HA -0.006 4.315 4.320 0.001 0.000 0.217 38 A C 2.018 179.675 177.584 0.123 0.000 1.175 38 A CA 1.515 53.605 52.037 0.090 0.000 0.627 38 A CB -0.672 18.382 19.000 0.090 0.000 0.815 38 A HN 0.680 nan 8.150 nan 0.000 0.443 39 F N 1.107 121.068 119.950 0.018 0.000 2.134 39 F HA -0.124 4.404 4.527 0.001 0.000 0.299 39 F C 2.036 177.845 175.800 0.015 0.000 1.097 39 F CA 2.090 60.100 58.000 0.017 0.000 1.264 39 F CB -0.244 38.769 39.000 0.023 0.000 1.001 39 F HN 0.353 nan 8.300 nan 0.000 0.479 40 E N -0.137 120.061 120.200 -0.004 0.000 2.274 40 E HA -0.073 4.278 4.350 0.001 0.000 0.194 40 E C 2.080 178.619 176.600 -0.101 0.000 0.996 40 E CA 0.674 57.015 56.400 -0.099 0.000 0.840 40 E CB -0.242 29.470 29.700 0.019 0.000 0.772 40 E HN 0.479 nan 8.360 nan 0.000 0.491 41 A N -0.004 122.784 122.820 -0.055 0.000 2.169 41 A HA 0.259 4.580 4.320 0.001 0.000 0.212 41 A C 1.732 179.279 177.584 -0.062 0.000 1.153 41 A CA 0.952 52.965 52.037 -0.041 0.000 0.756 41 A CB 0.151 19.147 19.000 -0.006 0.000 0.813 41 A HN 0.338 nan 8.150 nan 0.000 0.471 42 G N -2.555 106.180 108.800 -0.107 0.000 2.273 42 G HA2 0.237 4.197 3.960 0.001 0.000 0.162 42 G HA3 0.237 4.197 3.960 0.001 0.000 0.162 42 G C 0.316 175.175 174.900 -0.068 0.000 1.006 42 G CA -0.026 45.009 45.100 -0.109 0.000 0.704 42 G HN 1.326 nan 8.290 nan 0.000 0.487 43 A N 0.913 123.723 122.820 -0.015 0.000 2.409 43 A HA 0.668 4.988 4.320 0.001 0.000 0.262 43 A C 1.342 179.001 177.584 0.125 0.000 1.113 43 A CA 1.357 53.427 52.037 0.056 0.000 0.790 43 A CB 0.387 19.443 19.000 0.093 0.000 1.046 43 A HN 1.295 nan 8.150 nan 0.000 0.496 44 T N 0.207 114.825 114.554 0.107 0.000 3.040 44 T HA 0.405 4.756 4.350 0.001 0.000 0.266 44 T C 0.052 174.817 174.700 0.109 0.000 1.005 44 T CA 0.062 62.255 62.100 0.156 0.000 0.906 44 T CB -0.374 68.537 68.868 0.072 0.000 1.082 44 T HN 0.484 nan 8.240 nan 0.000 0.531 45 L N 1.425 122.696 121.223 0.080 0.000 2.409 45 L HA 0.790 5.131 4.340 0.001 0.000 0.272 45 L C -1.486 175.436 176.870 0.087 0.000 0.980 45 L CA -1.172 53.700 54.840 0.053 0.000 0.826 45 L CB 2.323 44.386 42.059 0.006 0.000 1.268 45 L HN 0.014 nan 8.230 nan 0.000 0.407 46 V N 4.396 124.361 119.914 0.085 0.000 2.357 46 V HA 0.374 4.494 4.120 0.001 0.000 0.284 46 V C -0.874 175.304 176.094 0.141 0.000 1.018 46 V CA -0.373 61.991 62.300 0.107 0.000 0.841 46 V CB 1.301 33.169 31.823 0.075 0.000 0.991 46 V HN 0.859 nan 8.190 nan 0.000 0.437 47 H N 6.245 125.372 119.070 0.095 0.000 2.782 47 H HA 0.543 5.099 4.556 0.000 0.000 0.285 47 H C -0.785 174.651 175.328 0.179 0.000 1.093 47 H CA -0.241 55.886 56.048 0.131 0.000 1.410 47 H CB 1.249 31.099 29.762 0.145 0.000 1.439 47 H HN 0.658 nan 8.280 nan 0.000 0.469 48 L N 6.838 127.960 121.223 -0.167 0.000 2.287 48 L HA 0.333 4.673 4.340 0.001 0.000 0.287 48 L C -1.170 175.698 176.870 -0.003 0.000 1.022 48 L CA -0.278 54.558 54.840 -0.007 0.000 0.814 48 L CB 0.665 42.787 42.059 0.104 0.000 1.217 48 L HN 0.760 nan 8.230 nan 0.000 0.420 49 H N 3.975 123.000 119.070 -0.076 0.000 2.492 49 H HA 0.664 5.220 4.556 0.001 0.000 0.345 49 H C -0.722 174.454 175.328 -0.254 0.000 1.136 49 H CA -0.676 55.332 56.048 -0.066 0.000 1.202 49 H CB 2.258 32.022 29.762 0.004 0.000 1.524 49 H HN 0.558 nan 8.280 nan 0.000 0.506 50 V N 0.957 120.661 119.914 -0.349 0.000 2.881 50 V HA 0.677 4.798 4.120 0.001 0.000 0.316 50 V C -0.173 175.819 176.094 -0.170 0.000 1.070 50 V CA -0.954 61.107 62.300 -0.398 0.000 0.976 50 V CB 2.283 33.648 31.823 -0.762 0.000 1.038 50 V HN 0.653 nan 8.190 nan 0.000 0.446 51 R N 1.716 122.140 120.500 -0.126 0.000 2.837 51 R HA 0.543 4.883 4.340 0.001 0.000 0.271 51 R C -0.874 175.392 176.300 -0.056 0.000 0.993 51 R CA -0.867 55.197 56.100 -0.061 0.000 0.931 51 R CB 1.620 31.896 30.300 -0.040 0.000 1.206 51 R HN 0.854 nan 8.270 nan 0.000 0.474 52 N N 0.838 119.520 118.700 -0.030 0.000 2.381 52 N HA 0.026 4.767 4.740 0.001 0.000 0.254 52 N C 0.411 175.908 175.510 -0.022 0.000 1.264 52 N CA -0.208 52.828 53.050 -0.023 0.000 0.942 52 N CB 0.628 39.110 38.487 -0.009 0.000 1.190 52 N HN 0.391 nan 8.380 nan 0.000 0.495 53 D N 0.153 120.542 120.400 -0.018 0.000 2.182 53 D HA -0.156 4.484 4.640 0.001 0.000 0.201 53 D C 0.735 177.028 176.300 -0.013 0.000 0.986 53 D CA 1.206 55.196 54.000 -0.017 0.000 0.847 53 D CB -0.168 40.624 40.800 -0.013 0.000 0.942 53 D HN 0.610 nan 8.370 nan 0.000 0.467 54 D N 0.173 120.568 120.400 -0.009 0.000 2.324 54 D HA -0.073 4.568 4.640 0.001 0.000 0.235 54 D C 0.273 176.569 176.300 -0.007 0.000 1.095 54 D CA 0.126 54.122 54.000 -0.007 0.000 0.871 54 D CB -0.297 40.501 40.800 -0.003 0.000 0.906 54 D HN 0.235 nan 8.370 nan 0.000 0.522 55 E N -1.287 118.906 120.200 -0.010 0.000 4.028 55 E HA -0.192 4.158 4.350 0.001 0.000 0.343 55 E C -0.246 176.351 176.600 -0.005 0.000 0.700 55 E CA 1.087 57.480 56.400 -0.011 0.000 1.288 55 E CB -2.255 27.439 29.700 -0.011 0.000 1.677 55 E HN 0.612 nan 8.360 nan 0.000 0.424 56 T N 0.249 114.803 114.554 -0.001 0.000 2.919 56 T HA 0.356 4.707 4.350 0.001 0.000 0.302 56 T C -1.971 172.738 174.700 0.014 0.000 1.031 56 T CA -1.311 60.794 62.100 0.009 0.000 1.127 56 T CB 1.215 70.089 68.868 0.011 0.000 0.952 56 T HN -0.133 nan 8.240 nan 0.000 0.540 57 P HA 0.318 nan 4.420 nan 0.000 0.271 57 P C -0.330 177.000 177.300 0.050 0.000 1.218 57 P CA -0.098 63.033 63.100 0.051 0.000 0.780 57 P CB 0.927 32.677 31.700 0.084 0.000 0.901 58 T N -0.104 114.480 114.554 0.051 0.000 2.853 58 T HA 0.336 4.686 4.350 0.001 0.000 0.311 58 T C 0.322 175.081 174.700 0.099 0.000 1.307 58 T CA -0.362 61.771 62.100 0.055 0.000 1.019 58 T CB 0.669 69.550 68.868 0.021 0.000 1.264 58 T HN 0.149 nan 8.240 nan 0.000 0.497 59 S N 2.209 117.998 115.700 0.147 0.000 2.554 59 S HA 0.191 4.661 4.470 0.001 0.000 0.226 59 S C 0.596 175.373 174.600 0.295 0.000 0.980 59 S CA -0.497 57.867 58.200 0.274 0.000 0.939 59 S CB -0.264 63.048 63.200 0.187 0.000 0.832 59 S HN 0.719 nan 8.310 nan 0.000 0.486 60 N N 3.728 122.531 118.700 0.171 0.000 2.256 60 N HA -0.032 4.708 4.740 0.001 0.000 0.277 60 N C -1.956 173.692 175.510 0.230 0.000 1.362 60 N CA -0.982 52.149 53.050 0.135 0.000 0.861 60 N CB 0.740 39.260 38.487 0.055 0.000 1.136 60 N HN 0.050 nan 8.380 nan 0.000 0.492 61 P HA -0.055 nan 4.420 nan 0.000 0.221 61 P C 0.505 177.890 177.300 0.142 0.000 1.150 61 P CA 0.837 64.040 63.100 0.172 0.000 0.800 61 P CB 0.327 32.063 31.700 0.060 0.000 0.787 62 D N -0.688 119.764 120.400 0.087 0.000 2.117 62 D HA -0.139 4.502 4.640 0.001 0.000 0.198 62 D C 2.092 178.420 176.300 0.047 0.000 0.982 62 D CA 1.059 55.091 54.000 0.054 0.000 0.828 62 D CB -0.263 40.556 40.800 0.032 0.000 0.967 62 D HN 0.029 nan 8.370 nan 0.000 0.464 63 R N -0.126 120.394 120.500 0.033 0.000 2.075 63 R HA -0.083 4.258 4.340 0.001 0.000 0.232 63 R C 2.184 178.458 176.300 -0.043 0.000 1.126 63 R CA 0.879 56.958 56.100 -0.034 0.000 0.963 63 R CB -0.678 29.564 30.300 -0.097 0.000 0.858 63 R HN 0.046 nan 8.270 nan 0.000 0.435 64 F N 0.264 120.203 119.950 -0.018 0.000 2.134 64 F HA -0.098 4.430 4.527 0.001 0.000 0.299 64 F C 2.347 178.129 175.800 -0.031 0.000 1.097 64 F CA 1.567 59.550 58.000 -0.029 0.000 1.264 64 F CB -0.760 38.216 39.000 -0.039 0.000 1.001 64 F HN 0.178 nan 8.300 nan 0.000 0.479 65 A N 0.097 123.014 122.820 0.161 0.000 1.908 65 A HA -0.162 4.158 4.320 0.001 0.000 0.218 65 A C 2.262 179.875 177.584 0.048 0.000 1.181 65 A CA 1.647 53.730 52.037 0.075 0.000 0.627 65 A CB -1.094 17.932 19.000 0.044 0.000 0.818 65 A HN 0.396 nan 8.150 nan 0.000 0.445 66 L N -0.584 120.660 121.223 0.034 0.000 2.056 66 L HA -0.140 4.201 4.340 0.001 0.000 0.207 66 L C 2.505 179.384 176.870 0.015 0.000 1.078 66 L CA 1.084 55.934 54.840 0.017 0.000 0.749 66 L CB -0.688 41.373 42.059 0.003 0.000 0.901 66 L HN 0.252 nan 8.230 nan 0.000 0.433 67 V N 0.114 120.033 119.914 0.008 0.000 2.307 67 V HA -0.247 3.873 4.120 0.001 0.000 0.245 67 V C 2.419 178.529 176.094 0.026 0.000 1.045 67 V CA 1.443 63.744 62.300 0.001 0.000 1.024 67 V CB -0.402 31.398 31.823 -0.038 0.000 0.651 67 V HN 0.325 nan 8.190 nan 0.000 0.449 68 L N 0.008 121.262 121.223 0.052 0.000 2.083 68 L HA -0.203 4.137 4.340 0.001 0.000 0.209 68 L C 2.637 179.517 176.870 0.017 0.000 1.083 68 L CA 1.824 56.688 54.840 0.041 0.000 0.752 68 L CB -0.520 41.571 42.059 0.053 0.000 0.899 68 L HN 0.386 nan 8.230 nan 0.000 0.433 69 E N 0.530 120.741 120.200 0.019 0.000 2.072 69 E HA -0.154 4.196 4.350 0.001 0.000 0.191 69 E C 2.136 178.751 176.600 0.025 0.000 0.985 69 E CA 1.457 57.864 56.400 0.011 0.000 0.801 69 E CB -0.348 29.360 29.700 0.012 0.000 0.750 69 E HN 0.320 nan 8.360 nan 0.000 0.452 70 G N 0.503 109.337 108.800 0.056 0.000 2.408 70 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 70 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 70 G C 1.673 176.665 174.900 0.153 0.000 1.150 70 G CA 0.902 46.087 45.100 0.141 0.000 0.776 70 G HN 0.317 nan 8.290 nan 0.000 0.542 71 I N 0.007 120.604 120.570 0.047 0.000 2.252 71 I HA -0.120 4.051 4.170 0.001 0.000 0.245 71 I C 3.004 179.079 176.117 -0.069 0.000 1.102 71 I CA 0.808 62.102 61.300 -0.010 0.000 1.385 71 I CB -0.179 37.805 38.000 -0.026 0.000 1.064 71 I HN 0.067 nan 8.210 nan 0.000 0.414 72 R N 0.402 120.867 120.500 -0.059 0.000 2.120 72 R HA -0.139 4.201 4.340 0.001 0.000 0.234 72 R C 2.531 178.764 176.300 -0.112 0.000 1.123 72 R CA 1.255 57.302 56.100 -0.089 0.000 0.975 72 R CB -0.218 30.046 30.300 -0.060 0.000 0.866 72 R HN 0.193 nan 8.270 nan 0.000 0.446 73 K N -0.833 119.500 120.400 -0.112 0.000 2.067 73 K HA -0.031 4.289 4.320 0.001 0.000 0.203 73 K C 1.758 178.172 176.600 -0.311 0.000 1.048 73 K CA 1.329 57.485 56.287 -0.218 0.000 0.954 73 K CB -0.367 31.967 32.500 -0.276 0.000 0.737 73 K HN 0.485 nan 8.250 nan 0.000 0.444 74 H N -0.817 118.205 119.070 -0.080 0.000 2.525 74 H HA 0.401 4.957 4.556 0.000 0.000 0.275 74 H C 0.644 175.895 175.328 -0.129 0.000 0.984 74 H CA 0.836 56.844 56.048 -0.066 0.000 1.264 74 H CB 0.485 30.224 29.762 -0.038 0.000 1.432 74 H HN 0.296 nan 8.280 nan 0.000 0.549 75 A N 1.633 124.329 122.820 -0.205 0.000 3.105 75 A HA 0.285 4.605 4.320 0.001 0.000 0.336 75 A C -2.602 174.540 177.584 -0.737 0.000 1.042 75 A CA -1.398 50.205 52.037 -0.723 0.000 0.851 75 A CB 0.048 18.559 19.000 -0.814 0.000 1.068 75 A HN -0.012 nan 8.150 nan 0.000 0.477 76 P HA 0.422 nan 4.420 nan 0.000 0.271 76 P C 0.658 177.867 177.300 -0.152 0.000 1.220 76 P CA 1.462 64.439 63.100 -0.206 0.000 0.768 76 P CB 1.082 32.734 31.700 -0.079 0.000 0.848 80 T N 2.205 116.749 114.554 -0.016 0.000 2.799 80 T HA 0.527 4.877 4.350 0.001 0.000 0.286 80 T C -0.555 174.147 174.700 0.002 0.000 0.973 80 T CA -0.588 61.511 62.100 -0.003 0.000 1.035 80 T CB 2.087 70.948 68.868 -0.012 0.000 0.932 80 T HN 0.647 nan 8.240 nan 0.000 0.469 81 Q N 3.012 122.826 119.800 0.023 0.000 2.337 81 Q HA 0.497 4.838 4.340 0.001 0.000 0.264 81 Q C -0.577 175.413 176.000 -0.018 0.000 1.007 81 Q CA -0.897 54.922 55.803 0.028 0.000 0.727 81 Q CB 1.682 30.482 28.738 0.102 0.000 1.256 81 Q HN 0.880 nan 8.270 nan 0.000 0.467 82 V N 1.140 121.011 119.914 -0.071 0.000 2.732 82 V HA 0.528 4.648 4.120 0.001 0.000 0.297 82 V C 0.103 176.093 176.094 -0.174 0.000 1.060 82 V CA -0.487 61.728 62.300 -0.141 0.000 1.038 82 V CB 1.552 33.124 31.823 -0.419 0.000 1.003 82 V HN 0.687 nan 8.190 nan 0.000 0.481 83 S N 2.320 117.882 115.700 -0.230 0.000 2.537 83 S HA 0.434 4.905 4.470 0.001 0.000 0.275 83 S C 0.916 175.451 174.600 -0.110 0.000 1.272 83 S CA 0.087 58.141 58.200 -0.243 0.000 1.050 83 S CB 0.934 63.663 63.200 -0.785 0.000 0.961 83 S HN 1.375 nan 8.310 nan 0.000 0.496 84 T N 1.821 116.384 114.554 0.015 0.000 3.214 84 T HA 0.393 4.743 4.350 0.001 0.000 0.264 84 T C 0.828 175.617 174.700 0.148 0.000 1.012 84 T CA -0.163 61.973 62.100 0.061 0.000 0.901 84 T CB -0.226 68.686 68.868 0.073 0.000 1.070 84 T HN 0.636 nan 8.240 nan 0.000 0.561 85 G N -0.233 108.677 108.800 0.183 0.000 2.606 85 G HA2 0.577 4.537 3.960 0.001 0.000 0.252 85 G HA3 0.577 4.537 3.960 0.001 0.000 0.252 85 G C 0.088 175.136 174.900 0.246 0.000 1.206 85 G CA -0.090 45.197 45.100 0.312 0.000 0.861 85 G HN 0.833 nan 8.290 nan 0.000 0.561 86 G N -0.661 108.312 108.800 0.287 0.000 2.356 86 G HA2 0.529 4.489 3.960 0.001 0.000 0.294 86 G HA3 0.529 4.489 3.960 0.001 0.000 0.294 86 G C -0.470 174.534 174.900 0.174 0.000 1.423 86 G CA -0.766 44.448 45.100 0.191 0.000 0.806 86 G HN 0.919 nan 8.290 nan 0.000 0.527 87 R N -0.432 120.134 120.500 0.110 0.000 2.707 87 R HA 0.571 4.911 4.340 0.001 0.000 0.270 87 R C -0.108 176.222 176.300 0.051 0.000 1.083 87 R CA -0.201 55.947 56.100 0.079 0.000 1.182 87 R CB 0.338 30.673 30.300 0.058 0.000 1.084 87 R HN 0.276 nan 8.270 nan 0.000 0.528 88 S N 0.085 115.803 115.700 0.031 0.000 2.533 88 S HA 0.341 4.811 4.470 0.001 0.000 0.282 88 S C 1.109 175.707 174.600 -0.005 0.000 1.304 88 S CA 0.458 58.658 58.200 0.000 0.000 1.063 88 S CB 1.010 64.207 63.200 -0.004 0.000 0.881 88 S HN 0.912 nan 8.310 nan 0.000 0.493 89 G N 1.779 110.567 108.800 -0.020 0.000 2.254 89 G HA2 -0.155 3.805 3.960 0.001 0.000 0.225 89 G HA3 -0.155 3.805 3.960 0.001 0.000 0.225 89 G C 0.208 175.091 174.900 -0.028 0.000 1.003 89 G CA -0.233 44.853 45.100 -0.023 0.000 0.622 89 G HN 1.193 nan 8.290 nan 0.000 0.507 90 A N 0.892 123.701 122.820 -0.017 0.000 2.450 90 A HA 0.728 5.048 4.320 0.001 0.000 0.255 90 A C 1.234 178.790 177.584 -0.046 0.000 1.096 90 A CA 1.445 53.470 52.037 -0.020 0.000 0.778 90 A CB 0.547 19.554 19.000 0.012 0.000 1.031 90 A HN 1.629 nan 8.150 nan 0.000 0.494 91 G N 0.801 109.551 108.800 -0.083 0.000 3.434 91 G HA2 0.204 4.164 3.960 0.001 0.000 0.192 91 G HA3 0.204 4.164 3.960 0.001 0.000 0.192 91 G C 0.680 175.455 174.900 -0.209 0.000 1.704 91 G CA -0.011 45.000 45.100 -0.148 0.000 0.936 91 G HN 0.601 nan 8.290 nan 0.000 0.623 92 N N 0.950 119.396 118.700 -0.424 0.000 2.443 92 N HA -0.063 4.677 4.740 0.001 0.000 0.184 92 N C 1.843 177.202 175.510 -0.252 0.000 1.037 92 N CA 0.651 53.246 53.050 -0.757 0.000 0.896 92 N CB -0.085 37.641 38.487 -1.268 0.000 0.959 92 N HN 0.583 nan 8.380 nan 0.000 0.442 93 E N 0.503 120.632 120.200 -0.119 0.000 2.265 93 E HA -0.102 4.248 4.350 0.001 0.000 0.196 93 E C 1.512 178.146 176.600 0.056 0.000 0.996 93 E CA 0.490 56.886 56.400 -0.007 0.000 0.832 93 E CB -0.048 29.648 29.700 -0.007 0.000 0.756 93 E HN 0.378 nan 8.360 nan 0.000 0.491 94 R N -0.276 120.263 120.500 0.064 0.000 2.237 94 R HA -0.040 4.300 4.340 0.001 0.000 0.219 94 R C 1.698 178.078 176.300 0.134 0.000 1.080 94 R CA 0.910 57.072 56.100 0.104 0.000 0.995 94 R CB 0.139 30.501 30.300 0.103 0.000 0.875 94 R HN 0.052 nan 8.270 nan 0.000 0.462 95 G N -0.520 108.425 108.800 0.242 0.000 3.863 95 G HA2 0.381 4.341 3.960 0.001 0.000 0.290 95 G HA3 0.381 4.341 3.960 0.001 0.000 0.290 95 G C 0.122 175.134 174.900 0.187 0.000 1.018 95 G CA -0.079 45.170 45.100 0.249 0.000 0.824 95 G HN 0.251 nan 8.290 nan 0.000 0.507 99 S N 0.590 115.800 115.700 -0.817 0.000 2.507 99 S HA -0.001 4.470 4.470 0.001 0.000 0.235 99 S C 1.562 175.826 174.600 -0.560 0.000 0.988 99 S CA 0.608 58.086 58.200 -1.203 0.000 0.944 99 S CB -0.378 62.382 63.200 -0.734 0.000 0.762 99 S HN 0.427 nan 8.310 nan 0.000 0.526 100 L N 0.422 121.433 121.223 -0.352 0.000 2.551 100 L HA 0.192 4.532 4.340 0.001 0.000 0.228 100 L C 0.785 177.559 176.870 -0.159 0.000 1.153 100 L CA 0.114 54.836 54.840 -0.196 0.000 0.851 100 L CB -0.610 41.364 42.059 -0.142 0.000 0.959 100 L HN 0.265 nan 8.230 nan 0.000 0.451 101 R N -0.735 119.646 120.500 -0.198 0.000 3.205 101 R HA -0.129 4.212 4.340 0.001 0.000 0.249 101 R C -2.173 174.085 176.300 -0.071 0.000 0.937 101 R CA -0.199 55.844 56.100 -0.095 0.000 0.641 101 R CB -1.819 28.463 30.300 -0.030 0.000 1.114 101 R HN 0.297 nan 8.270 nan 0.000 0.451 102 P HA 0.089 nan 4.420 nan 0.000 0.274 102 P C 0.057 177.330 177.300 -0.044 0.000 1.256 102 P CA -0.217 62.844 63.100 -0.064 0.000 0.795 102 P CB 0.617 32.267 31.700 -0.084 0.000 1.038 106 S N 0.619 116.387 115.700 0.113 0.000 2.562 106 S HA 0.556 5.026 4.470 0.001 0.000 0.281 106 S C -0.286 174.401 174.600 0.145 0.000 1.333 106 S CA -0.008 58.300 58.200 0.179 0.000 1.052 106 S CB 1.084 64.473 63.200 0.315 0.000 0.884 106 S HN 1.955 nan 8.310 nan 0.000 0.506 107 L N 2.525 123.834 121.223 0.144 0.000 2.518 107 L HA 0.629 4.970 4.340 0.001 0.000 0.262 107 L C -0.221 176.741 176.870 0.153 0.000 0.982 107 L CA -0.333 54.582 54.840 0.125 0.000 0.873 107 L CB 1.070 43.174 42.059 0.075 0.000 1.198 107 L HN 0.982 nan 8.230 nan 0.000 0.427 108 A N 2.442 125.387 122.820 0.208 0.000 2.396 108 A HA 0.472 4.792 4.320 0.001 0.000 0.279 108 A C 1.085 178.739 177.584 0.116 0.000 1.165 108 A CA 0.361 52.544 52.037 0.244 0.000 0.824 108 A CB -0.112 19.057 19.000 0.281 0.000 1.100 108 A HN 0.854 nan 8.150 nan 0.000 0.516 109 T N 0.156 114.779 114.554 0.116 0.000 3.144 109 T HA 0.483 4.833 4.350 0.001 0.000 0.249 109 T C 0.692 175.431 174.700 0.064 0.000 1.089 109 T CA 0.350 62.494 62.100 0.073 0.000 0.989 109 T CB -0.140 68.767 68.868 0.065 0.000 0.992 109 T HN 1.292 nan 8.240 nan 0.000 0.540 110 G N -0.202 108.636 108.800 0.063 0.000 2.600 110 G HA2 0.544 4.504 3.960 0.001 0.000 0.293 110 G HA3 0.544 4.504 3.960 0.001 0.000 0.293 110 G C -1.516 173.366 174.900 -0.031 0.000 1.408 110 G CA -0.792 44.330 45.100 0.036 0.000 0.782 110 G HN 0.157 nan 8.290 nan 0.000 0.482 111 S N -1.519 114.155 115.700 -0.043 0.000 2.608 111 S HA 0.824 5.294 4.470 0.001 0.000 0.291 111 S C -0.722 173.867 174.600 -0.018 0.000 1.146 111 S CA -0.622 57.513 58.200 -0.109 0.000 1.043 111 S CB 1.776 64.912 63.200 -0.107 0.000 1.037 111 S HN 1.173 nan 8.310 nan 0.000 0.520 112 V N 2.118 122.010 119.914 -0.037 0.000 3.120 112 V HA 0.445 4.565 4.120 0.001 0.000 0.303 112 V C -1.605 174.535 176.094 0.076 0.000 1.238 112 V CA -0.986 61.358 62.300 0.074 0.000 1.008 112 V CB 2.447 34.384 31.823 0.189 0.000 1.064 112 V HN 0.839 nan 8.190 nan 0.000 0.434 113 N N 3.000 121.787 118.700 0.145 0.000 2.520 113 N HA 0.465 5.206 4.740 0.001 0.000 0.273 113 N C -0.884 174.839 175.510 0.354 0.000 1.155 113 N CA 0.093 53.247 53.050 0.173 0.000 0.967 113 N CB 0.560 39.124 38.487 0.129 0.000 1.092 113 N HN 0.481 nan 8.380 nan 0.000 0.457 114 F N 2.113 122.075 119.950 0.019 0.000 2.525 114 F HA 0.439 4.967 4.527 0.002 0.000 0.346 114 F C -1.079 174.726 175.800 0.007 0.000 1.072 114 F CA -2.047 55.949 58.000 -0.007 0.000 1.033 114 F CB 0.386 39.358 39.000 -0.046 0.000 1.324 114 F HN 0.338 nan 8.300 nan 0.000 0.491 115 P HA -0.117 nan 4.420 nan 0.000 0.216 115 P C 0.927 178.267 177.300 0.066 0.000 1.150 115 P CA 2.493 65.617 63.100 0.039 0.000 0.837 115 P CB 0.067 31.753 31.700 -0.022 0.000 0.786 116 T N -5.416 109.193 114.554 0.092 0.000 3.004 116 T HA 0.277 4.627 4.350 0.001 0.000 0.266 116 T C 0.596 175.345 174.700 0.081 0.000 0.986 116 T CA -0.461 61.683 62.100 0.072 0.000 0.902 116 T CB 0.142 69.043 68.868 0.055 0.000 1.118 116 T HN 0.196 nan 8.240 nan 0.000 0.522 117 R N -0.517 120.053 120.500 0.116 0.000 2.844 117 R HA 0.751 5.091 4.340 0.001 0.000 0.264 117 R C -1.960 174.394 176.300 0.091 0.000 1.077 117 R CA -1.006 55.147 56.100 0.088 0.000 0.953 117 R CB 0.934 31.278 30.300 0.073 0.000 1.272 117 R HN -0.054 nan 8.270 nan 0.000 0.447 118 V N 1.707 121.643 119.914 0.037 0.000 2.465 118 V HA 0.170 4.290 4.120 0.001 0.000 0.279 118 V C -0.851 175.201 176.094 -0.071 0.000 1.045 118 V CA -0.494 61.805 62.300 -0.002 0.000 0.938 118 V CB 0.860 32.676 31.823 -0.013 0.000 0.986 118 V HN 0.581 nan 8.190 nan 0.000 0.467 119 Y N 4.560 124.603 120.300 -0.428 0.000 2.594 119 Y HA 0.216 4.767 4.550 0.003 0.000 0.344 119 Y C 0.514 176.198 175.900 -0.361 0.000 1.185 119 Y CA -1.314 56.384 58.100 -0.670 0.000 1.565 119 Y CB -0.508 37.054 38.460 -1.497 0.000 1.415 119 Y HN 0.643 nan 8.280 nan 0.000 0.488 120 D N 5.093 125.321 120.400 -0.287 0.000 2.348 120 D HA 0.068 4.708 4.640 0.001 0.000 0.253 120 D C -0.449 175.622 176.300 -0.381 0.000 1.161 120 D CA 0.378 54.217 54.000 -0.267 0.000 0.876 120 D CB 0.643 41.363 40.800 -0.133 0.000 1.160 120 D HN 0.542 nan 8.370 nan 0.000 0.459 121 N N 3.518 122.027 118.700 -0.320 0.000 2.750 121 N HA 0.210 4.950 4.740 0.001 0.000 0.253 121 N C -2.684 172.752 175.510 -0.124 0.000 1.408 121 N CA -1.004 51.894 53.050 -0.253 0.000 0.780 121 N CB 1.765 40.064 38.487 -0.314 0.000 1.191 121 N HN 0.057 nan 8.380 nan 0.000 0.511 122 P HA 0.084 nan 4.420 nan 0.000 0.266 122 P C -1.664 175.623 177.300 -0.021 0.000 1.193 122 P CA -0.663 62.408 63.100 -0.049 0.000 0.770 122 P CB 0.538 32.211 31.700 -0.045 0.000 0.836 123 P HA -0.225 nan 4.420 nan 0.000 0.216 123 P C 1.347 178.665 177.300 0.030 0.000 1.150 123 P CA 1.526 64.633 63.100 0.011 0.000 0.843 123 P CB -0.233 31.474 31.700 0.011 0.000 0.787 124 E N -0.552 119.663 120.200 0.025 0.000 2.110 124 E HA -0.185 4.165 4.350 0.001 0.000 0.193 124 E C 1.917 178.568 176.600 0.085 0.000 0.988 124 E CA 0.917 57.344 56.400 0.044 0.000 0.804 124 E CB -1.209 28.499 29.700 0.014 0.000 0.745 124 E HN 0.155 nan 8.360 nan 0.000 0.458 125 L N 1.443 122.700 121.223 0.057 0.000 2.072 125 L HA -0.086 4.254 4.340 0.001 0.000 0.205 125 L C 2.363 179.327 176.870 0.157 0.000 1.079 125 L CA 1.125 56.024 54.840 0.099 0.000 0.752 125 L CB -0.222 41.850 42.059 0.023 0.000 0.906 125 L HN 0.013 nan 8.230 nan 0.000 0.436 126 V N 0.123 120.089 119.914 0.086 0.000 2.287 126 V HA -0.318 3.802 4.120 0.001 0.000 0.248 126 V C 2.302 178.450 176.094 0.090 0.000 1.053 126 V CA 2.060 64.406 62.300 0.076 0.000 1.027 126 V CB -0.872 30.976 31.823 0.042 0.000 0.646 126 V HN 0.456 nan 8.190 nan 0.000 0.447 127 D N -1.375 119.083 120.400 0.096 0.000 2.097 127 D HA -0.220 4.420 4.640 0.001 0.000 0.195 127 D C 1.720 178.087 176.300 0.111 0.000 0.989 127 D CA 1.540 55.591 54.000 0.085 0.000 0.827 127 D CB -0.322 40.527 40.800 0.082 0.000 0.966 127 D HN 0.656 nan 8.370 nan 0.000 0.456 128 W N 1.536 122.836 121.300 -0.001 0.000 2.355 128 W HA -0.095 4.564 4.660 -0.002 0.000 0.309 128 W C 2.130 178.654 176.519 0.009 0.000 1.206 128 W CA 1.085 58.431 57.345 0.002 0.000 1.284 128 W CB -0.426 29.035 29.460 0.002 0.000 1.145 128 W HN -0.102 nan 8.180 nan 0.000 0.502 129 L N 0.446 121.771 121.223 0.171 0.000 2.042 129 L HA -0.225 4.115 4.340 0.001 0.000 0.210 129 L C 2.724 179.518 176.870 -0.125 0.000 1.076 129 L CA 1.548 56.382 54.840 -0.009 0.000 0.749 129 L CB -1.390 40.752 42.059 0.138 0.000 0.893 129 L HN 0.112 nan 8.230 nan 0.000 0.432 130 A N -0.119 122.666 122.820 -0.057 0.000 1.902 130 A HA -0.158 4.162 4.320 0.001 0.000 0.217 130 A C 2.514 180.026 177.584 -0.120 0.000 1.181 130 A CA 1.705 53.704 52.037 -0.063 0.000 0.623 130 A CB -0.687 18.300 19.000 -0.021 0.000 0.818 130 A HN 0.410 nan 8.150 nan 0.000 0.443 131 A N -0.432 122.287 122.820 -0.169 0.000 1.930 131 A HA -0.014 4.307 4.320 0.001 0.000 0.217 131 A C 1.316 178.721 177.584 -0.298 0.000 1.175 131 A CA 0.893 52.805 52.037 -0.208 0.000 0.627 131 A CB -0.309 18.572 19.000 -0.200 0.000 0.815 131 A HN 0.494 nan 8.150 nan 0.000 0.443 135 T N 0.392 114.806 114.554 -0.233 0.000 2.746 135 T HA -0.086 4.264 4.350 0.001 0.000 0.267 135 T C 0.927 175.364 174.700 -0.438 0.000 1.039 135 T CA 1.478 63.345 62.100 -0.388 0.000 1.142 135 T CB -0.242 68.282 68.868 -0.572 0.000 0.866 135 T HN 0.210 nan 8.240 nan 0.000 0.444 136 Y N 0.678 120.917 120.300 -0.101 0.000 2.532 136 Y HA 0.422 4.973 4.550 0.001 0.000 0.283 136 Y C 1.684 177.542 175.900 -0.071 0.000 1.181 136 Y CA -0.711 57.338 58.100 -0.084 0.000 1.256 136 Y CB -0.412 37.990 38.460 -0.096 0.000 1.112 136 Y HN 0.299 nan 8.280 nan 0.000 0.521 137 G N 1.186 109.994 108.800 0.012 0.000 2.249 137 G HA2 -0.317 3.643 3.960 0.001 0.000 0.273 137 G HA3 -0.317 3.643 3.960 0.001 0.000 0.273 137 G C -0.007 174.897 174.900 0.005 0.000 1.036 137 G CA 0.142 45.241 45.100 -0.001 0.000 0.824 137 G HN 0.400 nan 8.290 nan 0.000 0.504 138 I N 0.057 120.633 120.570 0.010 0.000 2.342 138 I HA 0.262 4.432 4.170 0.001 0.000 0.291 138 I C 0.826 176.936 176.117 -0.011 0.000 1.010 138 I CA -0.583 60.716 61.300 -0.003 0.000 1.308 138 I CB 1.421 39.419 38.000 -0.004 0.000 1.400 138 I HN 0.028 nan 8.210 nan 0.000 0.488 139 K N 8.346 128.739 120.400 -0.011 0.000 2.316 139 K HA 0.347 4.668 4.320 0.001 0.000 0.289 139 K C -2.427 174.178 176.600 0.008 0.000 1.070 139 K CA -1.474 54.809 56.287 -0.005 0.000 0.928 139 K CB 0.787 33.280 32.500 -0.012 0.000 1.039 139 K HN 0.217 nan 8.250 nan 0.000 0.480 140 P HA 0.073 nan 4.420 nan 0.000 0.275 140 P C -1.332 176.008 177.300 0.065 0.000 1.228 140 P CA -0.255 62.865 63.100 0.033 0.000 0.786 140 P CB 0.743 32.456 31.700 0.022 0.000 0.927 141 E N 2.101 122.354 120.200 0.088 0.000 2.073 141 E HA 0.267 4.617 4.350 0.001 0.000 0.269 141 E C -0.924 175.714 176.600 0.064 0.000 0.917 141 E CA -0.759 55.717 56.400 0.126 0.000 0.757 141 E CB 0.567 30.378 29.700 0.185 0.000 1.111 141 E HN 0.088 nan 8.360 nan 0.000 0.410 142 V N 5.027 124.943 119.914 0.004 0.000 2.485 142 V HA -0.007 4.114 4.120 0.001 0.000 0.287 142 V C 0.226 176.284 176.094 -0.060 0.000 1.022 142 V CA 0.175 62.465 62.300 -0.017 0.000 1.067 142 V CB 0.809 32.606 31.823 -0.043 0.000 0.967 142 V HN 0.664 nan 8.190 nan 0.000 0.479 143 E N 4.296 124.496 120.200 -0.001 0.000 2.001 143 E HA 0.413 4.763 4.350 0.001 0.000 0.279 143 E C 0.111 176.631 176.600 -0.133 0.000 1.045 143 E CA -0.204 56.128 56.400 -0.113 0.000 0.833 143 E CB 1.461 31.184 29.700 0.040 0.000 1.077 143 E HN 0.689 nan 8.360 nan 0.000 0.397 144 A N 3.888 126.590 122.820 -0.198 0.000 2.506 144 A HA 0.343 4.663 4.320 0.001 0.000 0.320 144 A C 0.143 177.696 177.584 -0.051 0.000 1.424 144 A CA -0.466 51.534 52.037 -0.062 0.000 1.044 144 A CB -0.498 18.474 19.000 -0.047 0.000 1.140 144 A HN 0.501 nan 8.150 nan 0.000 0.538 145 F N 0.358 120.429 119.950 0.201 0.000 2.789 145 F HA 0.171 4.698 4.527 0.000 0.000 0.300 145 F C 0.797 176.751 175.800 0.256 0.000 1.132 145 F CA 0.516 58.674 58.000 0.263 0.000 1.404 145 F CB 0.483 39.686 39.000 0.338 0.000 1.114 145 F HN 0.438 nan 8.300 nan 0.000 0.584 146 D N -1.715 118.896 120.400 0.351 0.000 2.622 146 D HA 0.146 4.786 4.640 0.001 0.000 0.255 146 D C 0.511 176.942 176.300 0.218 0.000 1.246 146 D CA -0.536 53.653 54.000 0.314 0.000 0.795 146 D CB 1.425 42.385 40.800 0.268 0.000 1.369 146 D HN -0.104 nan 8.370 nan 0.000 0.425 147 L N 1.690 123.093 121.223 0.299 0.000 2.013 147 L HA -0.050 4.290 4.340 0.001 0.000 0.212 147 L C 1.247 178.285 176.870 0.281 0.000 1.073 147 L CA 1.978 56.998 54.840 0.300 0.000 0.753 147 L CB -0.828 41.492 42.059 0.436 0.000 0.890 147 L HN 0.529 nan 8.230 nan 0.000 0.432 151 F N 2.016 121.959 119.950 -0.012 0.000 2.134 151 F HA -0.206 4.321 4.527 0.000 0.000 0.299 151 F C 2.697 178.500 175.800 0.004 0.000 1.097 151 F CA 2.172 60.171 58.000 -0.002 0.000 1.264 151 F CB -0.255 38.752 39.000 0.012 0.000 1.001 151 F HN 0.102 nan 8.300 nan 0.000 0.479 152 Q N 0.482 120.390 119.800 0.179 0.000 2.084 152 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 152 Q C 2.261 178.296 176.000 0.058 0.000 0.978 152 Q CA 1.777 57.644 55.803 0.106 0.000 0.844 152 Q CB -0.564 28.229 28.738 0.091 0.000 0.898 152 Q HN 0.322 nan 8.270 nan 0.000 0.426 153 A N 0.120 122.959 122.820 0.032 0.000 1.902 153 A HA -0.109 4.211 4.320 0.001 0.000 0.217 153 A C 2.255 179.834 177.584 -0.008 0.000 1.181 153 A CA 1.956 53.995 52.037 0.003 0.000 0.623 153 A CB -1.153 17.833 19.000 -0.023 0.000 0.818 153 A HN 0.483 nan 8.150 nan 0.000 0.443 154 A N -0.175 122.629 122.820 -0.026 0.000 1.930 154 A HA 0.383 4.704 4.320 0.001 0.000 0.217 154 A C 1.754 179.339 177.584 0.003 0.000 1.175 154 A CA 1.339 53.356 52.037 -0.034 0.000 0.627 154 A CB -1.074 17.875 19.000 -0.086 0.000 0.815 154 A HN 1.081 nan 8.150 nan 0.000 0.443 158 A N 0.993 123.815 122.820 0.003 0.000 1.933 158 A HA 0.128 4.449 4.320 0.001 0.000 0.218 158 A C 1.950 179.537 177.584 0.005 0.000 1.175 158 A CA 1.800 53.840 52.037 0.005 0.000 0.628 158 A CB -0.540 18.466 19.000 0.011 0.000 0.814 158 A HN 0.493 nan 8.150 nan 0.000 0.444 159 A N -2.122 120.702 122.820 0.006 0.000 2.169 159 A HA 0.400 4.721 4.320 0.001 0.000 0.212 159 A C 1.851 179.434 177.584 -0.001 0.000 1.153 159 A CA 1.288 53.328 52.037 0.005 0.000 0.756 159 A CB -0.753 18.252 19.000 0.008 0.000 0.813 159 A HN 1.862 nan 8.150 nan 0.000 0.471 160 G N -2.121 106.677 108.800 -0.004 0.000 2.175 160 G HA2 -0.077 3.883 3.960 0.001 0.000 0.244 160 G HA3 -0.077 3.883 3.960 0.001 0.000 0.244 160 G C 1.146 176.037 174.900 -0.015 0.000 0.982 160 G CA 0.884 45.978 45.100 -0.010 0.000 0.641 160 G HN 1.350 nan 8.290 nan 0.000 0.527 161 A N -0.626 122.187 122.820 -0.011 0.000 1.969 161 A HA 0.506 4.826 4.320 0.001 0.000 0.218 161 A C 1.149 178.721 177.584 -0.019 0.000 1.169 161 A CA 1.371 53.398 52.037 -0.015 0.000 0.635 161 A CB -0.021 18.976 19.000 -0.005 0.000 0.810 161 A HN 0.840 nan 8.150 nan 0.000 0.445 162 I N 0.506 121.069 120.570 -0.012 0.000 2.406 162 I HA 0.313 4.484 4.170 0.001 0.000 0.290 162 I C -0.980 175.130 176.117 -0.012 0.000 0.999 162 I CA -0.791 60.502 61.300 -0.011 0.000 1.124 162 I CB 2.116 40.114 38.000 -0.004 0.000 1.289 162 I HN -0.162 nan 8.210 nan 0.000 0.441 163 V N 5.446 125.351 119.914 -0.015 0.000 2.539 163 V HA 0.789 4.909 4.120 0.001 0.000 0.292 163 V C 0.764 176.854 176.094 -0.008 0.000 1.045 163 V CA 0.025 62.316 62.300 -0.014 0.000 0.945 163 V CB 0.890 32.700 31.823 -0.022 0.000 0.993 163 V HN 1.090 nan 8.190 nan 0.000 0.464 164 G N 6.183 114.980 108.800 -0.006 0.000 2.782 164 G HA2 -0.115 3.846 3.960 0.001 0.000 0.228 164 G HA3 -0.115 3.846 3.960 0.001 0.000 0.228 164 G C -2.945 171.959 174.900 0.006 0.000 1.372 164 G CA -0.844 44.255 45.100 -0.001 0.000 0.862 164 G HN 0.684 nan 8.290 nan 0.000 0.547 165 P HA 0.392 nan 4.420 nan 0.000 0.268 165 P C 0.466 177.787 177.300 0.034 0.000 1.204 165 P CA -0.289 62.825 63.100 0.023 0.000 0.768 165 P CB 0.460 32.177 31.700 0.029 0.000 0.842 166 L N 3.297 124.538 121.223 0.031 0.000 2.426 166 L HA 0.160 4.500 4.340 0.001 0.000 0.271 166 L C 0.713 177.623 176.870 0.067 0.000 1.169 166 L CA 0.105 54.963 54.840 0.029 0.000 0.836 166 L CB 0.061 42.117 42.059 -0.005 0.000 1.112 166 L HN 0.520 nan 8.230 nan 0.000 0.465 167 H N 3.732 122.788 119.070 -0.024 0.000 2.646 167 H HA 0.524 5.080 4.556 0.000 0.000 0.328 167 H C -1.159 174.129 175.328 -0.067 0.000 0.998 167 H CA -0.405 55.623 56.048 -0.033 0.000 1.225 167 H CB 1.281 31.019 29.762 -0.040 0.000 1.457 167 H HN 0.461 nan 8.280 nan 0.000 0.505 168 I N 4.162 124.342 120.570 -0.650 0.000 2.474 168 I HA 0.320 4.490 4.170 0.001 0.000 0.294 168 I C -0.998 174.663 176.117 -0.761 0.000 1.005 168 I CA -0.728 60.236 61.300 -0.561 0.000 1.113 168 I CB 1.523 39.256 38.000 -0.445 0.000 1.289 168 I HN 0.661 nan 8.210 nan 0.000 0.436 169 Q N 6.263 125.751 119.800 -0.519 0.000 2.348 169 Q HA 0.391 4.732 4.340 0.001 0.000 0.265 169 Q C -1.821 173.979 176.000 -0.334 0.000 0.998 169 Q CA -0.704 54.864 55.803 -0.391 0.000 0.831 169 Q CB 1.000 29.626 28.738 -0.187 0.000 1.251 169 Q HN 0.522 nan 8.270 nan 0.000 0.456 170 F N 3.727 123.678 119.950 0.001 0.000 2.413 170 F HA 0.274 4.801 4.527 -0.000 0.000 0.359 170 F C 0.193 176.026 175.800 0.054 0.000 1.122 170 F CA -0.537 57.475 58.000 0.020 0.000 1.160 170 F CB 0.356 39.455 39.000 0.165 0.000 1.146 170 F HN 0.225 nan 8.300 nan 0.000 0.514 174 I N 2.202 122.795 120.570 0.037 0.000 2.416 174 I HA 0.228 4.398 4.170 0.001 0.000 0.288 174 I C 0.735 176.842 176.117 -0.017 0.000 1.051 174 I CA -0.463 60.805 61.300 -0.053 0.000 1.375 174 I CB 1.400 39.304 38.000 -0.159 0.000 1.407 174 I HN -0.092 nan 8.210 nan 0.000 0.516 175 K N 6.550 126.926 120.400 -0.040 0.000 2.484 175 K HA -0.045 4.276 4.320 0.001 0.000 0.280 175 K C 0.378 176.995 176.600 0.030 0.000 1.013 175 K CA 0.365 56.653 56.287 0.001 0.000 1.029 175 K CB 0.251 32.746 32.500 -0.007 0.000 0.902 175 K HN 0.723 nan 8.250 nan 0.000 0.481 176 N N -0.512 118.224 118.700 0.060 0.000 2.980 176 N HA -0.196 4.544 4.740 0.001 0.000 0.219 176 N C -0.679 174.907 175.510 0.127 0.000 0.883 176 N CA 1.492 54.595 53.050 0.088 0.000 1.018 176 N CB -1.216 37.328 38.487 0.095 0.000 1.041 176 N HN 0.609 nan 8.380 nan 0.000 0.592 180 V N 1.099 121.037 119.914 0.040 0.000 2.403 180 V HA 0.280 4.400 4.120 0.001 0.000 0.265 180 V C 0.105 176.250 176.094 0.085 0.000 1.034 180 V CA 0.748 63.051 62.300 0.006 0.000 1.036 180 V CB -0.325 31.343 31.823 -0.258 0.000 1.032 180 V HN 0.705 nan 8.190 nan 0.000 0.478 181 D N 2.890 123.388 120.400 0.163 0.000 2.855 181 D HA 0.428 5.069 4.640 0.001 0.000 0.241 181 D C 0.829 177.080 176.300 -0.081 0.000 1.277 181 D CA -0.727 53.311 54.000 0.064 0.000 0.918 181 D CB 1.442 42.212 40.800 -0.051 0.000 1.462 181 D HN 0.286 nan 8.370 nan 0.000 0.559 182 R N 2.530 122.794 120.500 -0.394 0.000 2.073 182 R HA -0.103 4.237 4.340 0.001 0.000 0.234 182 R C 1.191 177.192 176.300 -0.498 0.000 1.134 182 R CA 1.948 57.498 56.100 -0.917 0.000 0.952 182 R CB -0.039 29.604 30.300 -1.096 0.000 0.850 182 R HN 0.591 nan 8.270 nan 0.000 0.433 183 E N -0.634 119.369 120.200 -0.328 0.000 2.110 183 E HA -0.142 4.208 4.350 0.001 0.000 0.193 183 E C 1.907 178.370 176.600 -0.228 0.000 0.988 183 E CA 1.509 57.766 56.400 -0.238 0.000 0.804 183 E CB 0.015 29.606 29.700 -0.182 0.000 0.745 183 E HN 0.146 nan 8.360 nan 0.000 0.458 184 V N 1.202 120.947 119.914 -0.281 0.000 2.358 184 V HA -0.225 3.895 4.120 0.001 0.000 0.246 184 V C 2.240 177.965 176.094 -0.614 0.000 1.047 184 V CA 1.280 63.341 62.300 -0.398 0.000 1.035 184 V CB -0.357 31.201 31.823 -0.441 0.000 0.658 184 V HN 0.234 nan 8.190 nan 0.000 0.452 185 L N 0.396 121.311 121.223 -0.513 0.000 2.046 185 L HA -0.172 4.168 4.340 0.001 0.000 0.208 185 L C 2.376 179.001 176.870 -0.409 0.000 1.077 185 L CA 1.953 56.515 54.840 -0.463 0.000 0.747 185 L CB -0.733 41.219 42.059 -0.178 0.000 0.896 185 L HN 0.378 nan 8.230 nan 0.000 0.432 186 E N -1.381 118.635 120.200 -0.307 0.000 2.110 186 E HA -0.266 4.085 4.350 0.001 0.000 0.193 186 E C 2.048 178.546 176.600 -0.170 0.000 0.988 186 E CA 1.464 57.729 56.400 -0.224 0.000 0.804 186 E CB -0.308 29.286 29.700 -0.178 0.000 0.745 186 E HN 0.525 nan 8.360 nan 0.000 0.458 187 F N 0.424 120.211 119.950 -0.271 0.000 2.186 187 F HA -0.209 4.317 4.527 -0.000 0.000 0.299 187 F C 1.903 177.608 175.800 -0.159 0.000 1.090 187 F CA 1.076 58.965 58.000 -0.185 0.000 1.307 187 F CB -0.093 38.814 39.000 -0.155 0.000 1.019 187 F HN 0.000 nan 8.300 nan 0.000 0.489 188 Y N 0.220 120.243 120.300 -0.462 0.000 2.097 188 Y HA -0.224 4.326 4.550 0.001 0.000 0.282 188 Y C 2.691 178.086 175.900 -0.842 0.000 1.152 188 Y CA 1.461 59.064 58.100 -0.829 0.000 1.136 188 Y CB -1.356 36.236 38.460 -1.447 0.000 0.975 188 Y HN -0.099 nan 8.280 nan 0.000 0.498 189 V N -0.053 119.494 119.914 -0.612 0.000 2.343 189 V HA -0.305 3.815 4.120 0.001 0.000 0.247 189 V C 2.207 178.119 176.094 -0.304 0.000 1.051 189 V CA 1.973 63.972 62.300 -0.501 0.000 1.036 189 V CB -0.782 30.749 31.823 -0.487 0.000 0.654 189 V HN 0.378 nan 8.190 nan 0.000 0.451 190 Q N -0.258 119.360 119.800 -0.304 0.000 2.084 190 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 190 Q C 2.374 178.171 176.000 -0.338 0.000 0.978 190 Q CA 2.128 57.773 55.803 -0.263 0.000 0.844 190 Q CB -0.371 28.225 28.738 -0.236 0.000 0.898 190 Q HN 0.651 nan 8.270 nan 0.000 0.426 191 T N 1.329 115.568 114.554 -0.525 0.000 2.777 191 T HA -0.126 4.224 4.350 0.001 0.000 0.266 191 T C 1.749 176.217 174.700 -0.386 0.000 1.040 191 T CA 0.915 62.695 62.100 -0.534 0.000 1.141 191 T CB -0.251 68.198 68.868 -0.698 0.000 0.868 191 T HN 0.132 nan 8.240 nan 0.000 0.444 192 L N 1.243 122.284 121.223 -0.303 0.000 2.046 192 L HA -0.009 4.331 4.340 0.001 0.000 0.208 192 L C 2.267 179.065 176.870 -0.121 0.000 1.077 192 L CA 1.838 56.574 54.840 -0.174 0.000 0.747 192 L CB -0.452 41.588 42.059 -0.033 0.000 0.896 192 L HN -0.002 nan 8.230 nan 0.000 0.432 193 K N -0.249 120.086 120.400 -0.108 0.000 2.097 193 K HA -0.202 4.118 4.320 0.001 0.000 0.206 193 K C 2.385 178.942 176.600 -0.072 0.000 1.049 193 K CA 1.644 57.897 56.287 -0.056 0.000 0.933 193 K CB -0.252 32.223 32.500 -0.041 0.000 0.717 193 K HN 0.340 nan 8.250 nan 0.000 0.442 194 R N -0.203 120.227 120.500 -0.116 0.000 2.075 194 R HA -0.022 4.318 4.340 0.001 0.000 0.232 194 R C 1.986 178.229 176.300 -0.094 0.000 1.126 194 R CA 1.472 57.513 56.100 -0.098 0.000 0.963 194 R CB -0.162 30.068 30.300 -0.116 0.000 0.858 194 R HN 0.194 nan 8.270 nan 0.000 0.435 195 L N -1.095 120.041 121.223 -0.146 0.000 2.127 195 L HA 0.101 4.441 4.340 0.001 0.000 0.203 195 L C 0.966 177.785 176.870 -0.086 0.000 1.080 195 L CA 0.530 55.288 54.840 -0.137 0.000 0.768 195 L CB 0.152 42.059 42.059 -0.252 0.000 0.924 195 L HN 0.027 nan 8.230 nan 0.000 0.444 196 S N -0.977 114.676 115.700 -0.077 0.000 2.389 196 S HA 0.331 4.801 4.470 0.001 0.000 0.201 196 S C -2.011 172.581 174.600 -0.013 0.000 1.422 196 S CA -1.157 57.020 58.200 -0.039 0.000 1.216 196 S CB 0.810 63.986 63.200 -0.039 0.000 1.130 196 S HN -0.149 nan 8.310 nan 0.000 0.465 197 P HA -0.068 nan 4.420 nan 0.000 0.220 197 P C 0.750 178.070 177.300 0.032 0.000 1.148 197 P CA 0.956 64.062 63.100 0.010 0.000 0.803 197 P CB 0.041 31.744 31.700 0.006 0.000 0.782 198 D N -1.374 119.044 120.400 0.030 0.000 2.340 198 D HA 0.125 4.765 4.640 0.001 0.000 0.217 198 D C 0.497 176.833 176.300 0.059 0.000 1.081 198 D CA -0.290 53.734 54.000 0.041 0.000 0.842 198 D CB -0.612 40.205 40.800 0.028 0.000 0.934 198 D HN -0.012 nan 8.370 nan 0.000 0.511 199 A N 0.807 123.666 122.820 0.065 0.000 2.407 199 A HA 0.507 4.828 4.320 0.001 0.000 0.248 199 A C 0.727 178.402 177.584 0.152 0.000 1.082 199 A CA -0.107 51.981 52.037 0.085 0.000 0.785 199 A CB 0.207 19.239 19.000 0.053 0.000 1.020 199 A HN 0.320 nan 8.150 nan 0.000 0.489 200 T N -0.117 114.542 114.554 0.176 0.000 2.945 200 T HA 0.776 5.127 4.350 0.001 0.000 0.286 200 T C -0.394 174.420 174.700 0.190 0.000 1.025 200 T CA -0.651 61.598 62.100 0.247 0.000 1.039 200 T CB 1.296 70.342 68.868 0.297 0.000 1.068 200 T HN 1.226 nan 8.240 nan 0.000 0.497 201 W N -0.411 120.898 121.300 0.015 0.000 3.118 201 W HA 0.627 5.287 4.660 0.000 0.000 0.328 201 W C -2.041 174.436 176.519 -0.069 0.000 1.239 201 W CA -1.142 56.005 57.345 -0.330 0.000 1.176 201 W CB 0.904 30.120 29.460 -0.406 0.000 1.433 201 W HN 0.664 nan 8.180 nan 0.000 0.562 202 T N 1.538 116.102 114.554 0.017 0.000 2.861 202 T HA 0.533 4.883 4.350 0.001 0.000 0.287 202 T C -0.047 174.825 174.700 0.286 0.000 1.003 202 T CA -0.442 61.730 62.100 0.119 0.000 0.977 202 T CB 1.734 70.703 68.868 0.167 0.000 0.996 202 T HN 0.711 nan 8.240 nan 0.000 0.448 203 G N 1.272 110.303 108.800 0.386 0.000 2.325 203 G HA2 0.605 4.565 3.960 0.001 0.000 0.298 203 G HA3 0.605 4.565 3.960 0.001 0.000 0.298 203 G C -0.666 174.365 174.900 0.218 0.000 1.134 203 G CA -0.622 44.744 45.100 0.442 0.000 0.876 203 G HN 0.934 nan 8.290 nan 0.000 0.452 204 A N 1.877 124.801 122.820 0.173 0.000 2.319 204 A HA 0.829 5.149 4.320 0.001 0.000 0.310 204 A C 0.231 177.863 177.584 0.080 0.000 1.152 204 A CA -0.269 51.819 52.037 0.086 0.000 0.783 204 A CB 1.598 20.615 19.000 0.029 0.000 1.184 204 A HN 1.277 nan 8.150 nan 0.000 0.474 205 G N 1.497 110.324 108.800 0.046 0.000 2.384 205 G HA2 0.540 4.500 3.960 0.001 0.000 0.316 205 G HA3 0.540 4.500 3.960 0.001 0.000 0.316 205 G C -0.889 174.027 174.900 0.026 0.000 1.160 205 G CA -0.255 44.867 45.100 0.036 0.000 0.936 205 G HN 0.488 nan 8.290 nan 0.000 0.455 206 I N 2.740 123.329 120.570 0.032 0.000 2.307 206 I HA 0.645 4.816 4.170 0.001 0.000 0.289 206 I C 0.935 177.048 176.117 -0.006 0.000 1.021 206 I CA 0.843 62.146 61.300 0.005 0.000 1.224 206 I CB 0.960 38.957 38.000 -0.005 0.000 1.376 206 I HN 0.969 nan 8.210 nan 0.000 0.470 207 G N 5.896 114.682 108.800 -0.023 0.000 2.460 207 G HA2 -0.157 3.803 3.960 0.001 0.000 0.207 207 G HA3 -0.157 3.803 3.960 0.001 0.000 0.207 207 G C 0.673 175.534 174.900 -0.064 0.000 1.170 207 G CA -0.690 44.385 45.100 -0.041 0.000 1.151 207 G HN 0.308 nan 8.290 nan 0.000 0.575 208 R N 0.708 121.138 120.500 -0.116 0.000 2.236 208 R HA 0.093 4.433 4.340 0.001 0.000 0.208 208 R C 1.231 177.367 176.300 -0.274 0.000 1.036 208 R CA 0.978 56.956 56.100 -0.204 0.000 1.001 208 R CB -0.409 29.728 30.300 -0.271 0.000 0.896 208 R HN 0.616 nan 8.270 nan 0.000 0.464 209 H N 0.125 119.144 119.070 -0.085 0.000 2.524 209 H HA 0.134 4.690 4.556 0.000 0.000 0.299 209 H C 1.477 176.719 175.328 -0.143 0.000 1.074 209 H CA -0.116 55.848 56.048 -0.139 0.000 1.115 209 H CB 0.543 30.206 29.762 -0.166 0.000 1.522 209 H HN 0.303 nan 8.280 nan 0.000 0.543 210 Q N 0.678 120.469 119.800 -0.014 0.000 2.096 210 Q HA -0.100 4.240 4.340 0.001 0.000 0.204 210 Q C 1.488 177.461 176.000 -0.046 0.000 0.982 210 Q CA 1.198 56.987 55.803 -0.024 0.000 0.850 210 Q CB 0.189 28.914 28.738 -0.023 0.000 0.901 210 Q HN 0.451 nan 8.270 nan 0.000 0.422 211 L N 0.249 121.438 121.223 -0.057 0.000 2.341 211 L HA 0.047 4.388 4.340 0.001 0.000 0.214 211 L C 1.216 178.004 176.870 -0.137 0.000 1.115 211 L CA 0.054 54.853 54.840 -0.068 0.000 0.820 211 L CB -0.136 41.898 42.059 -0.040 0.000 0.944 211 L HN 0.146 nan 8.230 nan 0.000 0.452 215 R N -0.577 119.821 120.500 -0.169 0.000 2.073 215 R HA -0.178 4.163 4.340 0.001 0.000 0.234 215 R C 1.723 177.958 176.300 -0.108 0.000 1.134 215 R CA 2.468 58.408 56.100 -0.265 0.000 0.952 215 R CB -0.323 29.884 30.300 -0.156 0.000 0.850 215 R HN 0.608 nan 8.270 nan 0.000 0.433 216 W N 0.715 121.956 121.300 -0.099 0.000 2.388 216 W HA 0.033 4.693 4.660 0.000 0.000 0.294 216 W C 2.469 179.025 176.519 0.062 0.000 1.212 216 W CA 0.781 58.117 57.345 -0.014 0.000 1.271 216 W CB -1.092 28.389 29.460 0.035 0.000 1.126 216 W HN 0.145 nan 8.180 nan 0.000 0.535 217 S N 0.793 116.670 115.700 0.294 0.000 2.368 217 S HA -0.155 4.315 4.470 0.001 0.000 0.225 217 S C 2.029 176.587 174.600 -0.070 0.000 1.030 217 S CA 1.291 59.595 58.200 0.174 0.000 0.999 217 S CB -0.719 62.509 63.200 0.047 0.000 0.844 217 S HN 0.150 nan 8.310 nan 0.000 0.459 218 L N 1.258 122.403 121.223 -0.130 0.000 2.017 218 L HA -0.160 4.180 4.340 0.001 0.000 0.208 218 L C 2.604 179.411 176.870 -0.104 0.000 1.073 218 L CA 1.382 56.112 54.840 -0.185 0.000 0.745 218 L CB -0.522 41.344 42.059 -0.321 0.000 0.894 218 L HN 0.345 nan 8.230 nan 0.000 0.432 219 E N -0.096 120.055 120.200 -0.082 0.000 2.072 219 E HA -0.185 4.166 4.350 0.001 0.000 0.191 219 E C 2.019 178.674 176.600 0.091 0.000 0.985 219 E CA 1.015 57.445 56.400 0.049 0.000 0.801 219 E CB -0.050 29.701 29.700 0.085 0.000 0.750 219 E HN 0.467 nan 8.360 nan 0.000 0.452 220 L N -0.471 120.846 121.223 0.156 0.000 2.591 220 L HA 0.186 4.526 4.340 0.001 0.000 0.228 220 L C 1.091 178.128 176.870 0.279 0.000 1.133 220 L CA 0.232 55.229 54.840 0.260 0.000 0.880 220 L CB 0.254 42.562 42.059 0.414 0.000 1.033 220 L HN 0.267 nan 8.230 nan 0.000 0.450 221 G N 0.032 108.860 108.800 0.047 0.000 2.149 221 G HA2 -0.193 3.767 3.960 0.001 0.000 0.235 221 G HA3 -0.193 3.767 3.960 0.001 0.000 0.235 221 G C 0.374 174.975 174.900 -0.498 0.000 1.018 221 G CA -0.103 44.928 45.100 -0.115 0.000 0.728 221 G HN 0.507 nan 8.290 nan 0.000 0.508 222 G N -1.497 106.760 108.800 -0.905 0.000 2.642 222 G HA2 0.698 4.658 3.960 0.001 0.000 0.291 222 G HA3 0.698 4.658 3.960 0.001 0.000 0.291 222 G C -0.405 173.749 174.900 -1.243 0.000 1.345 222 G CA -0.735 43.239 45.100 -1.876 0.000 1.043 222 G HN 0.350 nan 8.290 nan 0.000 0.528 223 H N -2.124 116.569 119.070 -0.628 0.000 2.676 223 H HA 0.480 5.036 4.556 0.000 0.000 0.352 223 H C -0.600 174.639 175.328 -0.149 0.000 1.193 223 H CA -0.389 55.498 56.048 -0.268 0.000 1.243 223 H CB 1.746 31.414 29.762 -0.157 0.000 1.751 223 H HN 0.438 nan 8.280 nan 0.000 0.567 224 C N 0.849 120.177 119.300 0.047 0.000 2.397 224 C HA 0.588 5.048 4.460 0.001 0.000 0.343 224 C C 0.510 175.529 174.990 0.049 0.000 1.188 224 C CA -0.674 58.362 59.018 0.031 0.000 1.992 224 C CB 1.487 29.230 27.740 0.005 0.000 2.358 224 C HN 0.743 nan 8.230 nan 0.000 0.518 225 R N 0.793 121.318 120.500 0.042 0.000 2.621 225 R HA 0.679 5.019 4.340 0.001 0.000 0.284 225 R C -0.815 175.501 176.300 0.026 0.000 0.998 225 R CA 0.094 56.216 56.100 0.037 0.000 0.895 225 R CB 2.031 32.349 30.300 0.029 0.000 1.195 225 R HN 0.876 nan 8.270 nan 0.000 0.450 226 T N 1.181 115.752 114.554 0.029 0.000 2.654 226 T HA 0.864 5.215 4.350 0.001 0.000 0.289 226 T C -1.085 173.634 174.700 0.033 0.000 1.062 226 T CA 0.125 62.238 62.100 0.023 0.000 1.041 226 T CB 1.614 70.492 68.868 0.017 0.000 1.417 226 T HN 0.999 nan 8.240 nan 0.000 0.510 227 G N 0.069 108.884 108.800 0.026 0.000 2.375 227 G HA2 0.073 4.034 3.960 0.001 0.000 0.663 227 G HA3 0.073 4.034 3.960 0.001 0.000 0.663 227 G C 0.219 175.130 174.900 0.019 0.000 1.391 227 G CA -0.319 44.801 45.100 0.033 0.000 0.949 227 G HN 0.840 nan 8.290 nan 0.000 0.646 228 L N 0.122 121.355 121.223 0.015 0.000 2.353 228 L HA 0.023 4.363 4.340 0.001 0.000 0.220 228 L C 2.642 179.506 176.870 -0.010 0.000 1.133 228 L CA 1.807 56.647 54.840 0.000 0.000 0.798 228 L CB -0.081 41.977 42.059 -0.002 0.000 0.922 228 L HN 0.865 nan 8.230 nan 0.000 0.445 229 E N 0.352 120.552 120.200 -0.001 0.000 2.110 229 E HA -0.232 4.119 4.350 0.001 0.000 0.193 229 E C 1.163 177.746 176.600 -0.029 0.000 0.988 229 E CA 1.589 57.974 56.400 -0.025 0.000 0.804 229 E CB 0.207 29.912 29.700 0.008 0.000 0.745 229 E HN 0.479 nan 8.360 nan 0.000 0.458 230 D N -0.436 119.956 120.400 -0.012 0.000 2.338 230 D HA 0.052 4.693 4.640 0.001 0.000 0.208 230 D C 0.009 176.295 176.300 -0.024 0.000 0.997 230 D CA 0.400 54.390 54.000 -0.017 0.000 0.880 230 D CB 0.258 41.055 40.800 -0.005 0.000 0.980 230 D HN 0.040 nan 8.370 nan 0.000 0.509 231 N N -0.317 118.371 118.700 -0.021 0.000 2.452 231 N HA 0.051 4.791 4.740 0.001 0.000 0.277 231 N C -0.100 175.397 175.510 -0.022 0.000 1.078 231 N CA -0.418 52.617 53.050 -0.026 0.000 0.947 231 N CB 1.890 40.360 38.487 -0.028 0.000 1.655 231 N HN -0.212 nan 8.380 nan 0.000 0.490 232 V N 0.191 120.090 119.914 -0.025 0.000 3.647 232 V HA 0.532 4.652 4.120 0.001 0.000 0.279 232 V C 0.438 176.520 176.094 -0.020 0.000 1.314 232 V CA 0.327 62.615 62.300 -0.020 0.000 1.125 232 V CB -0.636 31.174 31.823 -0.021 0.000 0.907 232 V HN 0.438 nan 8.190 nan 0.000 0.434 233 R N -0.356 120.130 120.500 -0.024 0.000 2.664 233 R HA 0.652 4.992 4.340 0.001 0.000 0.286 233 R C 0.429 176.716 176.300 -0.022 0.000 0.967 233 R CA -0.707 55.378 56.100 -0.024 0.000 0.933 233 R CB 2.410 32.692 30.300 -0.030 0.000 1.146 233 R HN 0.116 nan 8.270 nan 0.000 0.468 234 L N 0.418 121.630 121.223 -0.018 0.000 2.127 234 L HA 0.003 4.343 4.340 0.001 0.000 0.203 234 L C 0.292 177.150 176.870 -0.020 0.000 1.080 234 L CA 1.239 56.070 54.840 -0.015 0.000 0.768 234 L CB -0.176 41.877 42.059 -0.010 0.000 0.924 234 L HN 0.769 nan 8.230 nan 0.000 0.444 235 D N -3.681 116.706 120.400 -0.022 0.000 2.812 235 D HA 0.154 4.794 4.640 0.001 0.000 0.318 235 D C 0.226 176.509 176.300 -0.030 0.000 1.234 235 D CA -0.785 53.199 54.000 -0.026 0.000 0.989 235 D CB 0.651 41.440 40.800 -0.018 0.000 1.442 235 D HN -0.303 nan 8.370 nan 0.000 0.537 236 K N -0.948 119.433 120.400 -0.032 0.000 2.211 236 K HA -0.025 4.295 4.320 0.001 0.000 0.204 236 K C 0.696 177.281 176.600 -0.025 0.000 1.047 236 K CA 1.061 57.328 56.287 -0.033 0.000 0.935 236 K CB -0.216 32.264 32.500 -0.032 0.000 0.728 236 K HN 0.311 nan 8.250 nan 0.000 0.452 237 N N -0.236 118.452 118.700 -0.020 0.000 2.282 237 N HA 0.005 4.745 4.740 0.001 0.000 0.185 237 N C -0.308 175.193 175.510 -0.015 0.000 1.099 237 N CA 0.476 53.517 53.050 -0.016 0.000 0.878 237 N CB 1.145 39.624 38.487 -0.013 0.000 0.993 237 N HN -0.019 nan 8.380 nan 0.000 0.481 238 T N 1.218 115.762 114.554 -0.016 0.000 2.824 238 T HA 0.457 4.807 4.350 0.001 0.000 0.282 238 T C 0.261 174.953 174.700 -0.015 0.000 0.993 238 T CA -0.580 61.512 62.100 -0.013 0.000 0.967 238 T CB 2.128 70.990 68.868 -0.011 0.000 0.960 238 T HN -0.105 nan 8.240 nan 0.000 0.441 239 L N 2.292 123.508 121.223 -0.013 0.000 2.417 239 L HA 0.526 4.866 4.340 0.001 0.000 0.268 239 L C 0.976 177.839 176.870 -0.011 0.000 1.158 239 L CA -0.824 54.008 54.840 -0.013 0.000 0.819 239 L CB 0.471 42.523 42.059 -0.012 0.000 1.112 239 L HN 0.773 nan 8.230 nan 0.000 0.458 240 A N 4.979 127.793 122.820 -0.011 0.000 2.454 240 A HA 0.289 4.610 4.320 0.001 0.000 0.260 240 A C -1.460 176.120 177.584 -0.006 0.000 1.106 240 A CA -1.059 50.974 52.037 -0.007 0.000 0.780 240 A CB -0.072 18.924 19.000 -0.006 0.000 1.044 240 A HN 0.617 nan 8.150 nan 0.000 0.498 241 P HA -0.013 nan 4.420 nan 0.000 0.229 241 P C 0.189 177.488 177.300 -0.002 0.000 1.160 241 P CA 1.331 64.429 63.100 -0.003 0.000 0.777 241 P CB 0.059 31.757 31.700 -0.003 0.000 0.814 242 S N -2.844 112.856 115.700 0.001 0.000 2.636 242 S HA 0.277 4.748 4.470 0.001 0.000 0.266 242 S C 0.525 175.130 174.600 0.008 0.000 1.147 242 S CA -0.846 57.356 58.200 0.004 0.000 0.815 242 S CB 0.180 63.383 63.200 0.006 0.000 1.119 242 S HN -0.255 nan 8.310 nan 0.000 0.470 243 N N 0.616 119.325 118.700 0.014 0.000 2.244 243 N HA -0.022 4.718 4.740 0.001 0.000 0.183 243 N C 1.960 177.485 175.510 0.025 0.000 1.016 243 N CA 1.448 54.511 53.050 0.022 0.000 0.866 243 N CB -0.704 37.802 38.487 0.032 0.000 0.980 243 N HN 0.775 nan 8.380 nan 0.000 0.430 244 A N 1.155 123.989 122.820 0.024 0.000 1.933 244 A HA -0.027 4.293 4.320 0.001 0.000 0.218 244 A C 2.365 179.957 177.584 0.014 0.000 1.175 244 A CA 1.806 53.856 52.037 0.023 0.000 0.628 244 A CB -0.610 18.403 19.000 0.022 0.000 0.814 244 A HN 0.315 nan 8.150 nan 0.000 0.444 245 A N -0.399 122.427 122.820 0.010 0.000 1.930 245 A HA 0.015 4.335 4.320 0.001 0.000 0.217 245 A C 2.132 179.720 177.584 0.006 0.000 1.175 245 A CA 1.408 53.449 52.037 0.006 0.000 0.627 245 A CB -0.496 18.506 19.000 0.003 0.000 0.815 245 A HN 0.476 nan 8.150 nan 0.000 0.443 246 L N -0.707 120.520 121.223 0.008 0.000 2.109 246 L HA -0.108 4.232 4.340 0.001 0.000 0.207 246 L C 2.451 179.328 176.870 0.011 0.000 1.086 246 L CA 0.714 55.559 54.840 0.008 0.000 0.760 246 L CB -0.461 41.603 42.059 0.009 0.000 0.910 246 L HN 0.223 nan 8.230 nan 0.000 0.437 247 V N -0.220 119.704 119.914 0.016 0.000 2.407 247 V HA -0.282 3.838 4.120 0.001 0.000 0.248 247 V C 2.643 178.743 176.094 0.010 0.000 1.055 247 V CA 1.644 63.954 62.300 0.016 0.000 1.049 247 V CB -0.631 31.205 31.823 0.022 0.000 0.662 247 V HN 0.402 nan 8.190 nan 0.000 0.455 248 R N -0.408 120.097 120.500 0.007 0.000 2.091 248 R HA -0.213 4.128 4.340 0.001 0.000 0.238 248 R C 2.491 178.796 176.300 0.009 0.000 1.136 248 R CA 1.878 57.981 56.100 0.004 0.000 0.959 248 R CB -0.212 30.090 30.300 0.003 0.000 0.856 248 R HN 0.620 nan 8.270 nan 0.000 0.437 249 Q N -0.564 119.241 119.800 0.010 0.000 2.061 249 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 249 Q C 2.143 178.155 176.000 0.019 0.000 0.984 249 Q CA 1.830 57.640 55.803 0.013 0.000 0.846 249 Q CB -0.023 28.719 28.738 0.008 0.000 0.902 249 Q HN 0.215 nan 8.270 nan 0.000 0.421 250 V N 0.900 120.823 119.914 0.015 0.000 2.358 250 V HA -0.256 3.864 4.120 0.001 0.000 0.246 250 V C 2.271 178.379 176.094 0.023 0.000 1.047 250 V CA 1.720 64.029 62.300 0.016 0.000 1.035 250 V CB -0.978 30.852 31.823 0.011 0.000 0.658 250 V HN 0.392 nan 8.190 nan 0.000 0.452 251 A N -0.344 122.487 122.820 0.017 0.000 1.933 251 A HA -0.257 4.063 4.320 0.001 0.000 0.218 251 A C 2.176 179.775 177.584 0.026 0.000 1.175 251 A CA 1.970 54.015 52.037 0.015 0.000 0.628 251 A CB -0.446 18.554 19.000 0.001 0.000 0.814 251 A HN 0.630 nan 8.150 nan 0.000 0.444 252 E N -0.368 119.848 120.200 0.028 0.000 2.106 252 E HA -0.087 4.263 4.350 0.001 0.000 0.192 252 E C 1.932 178.571 176.600 0.065 0.000 0.984 252 E CA 0.845 57.266 56.400 0.035 0.000 0.806 252 E CB -0.221 29.495 29.700 0.027 0.000 0.750 252 E HN 0.616 nan 8.360 nan 0.000 0.458 253 L N 0.372 121.647 121.223 0.086 0.000 2.046 253 L HA -0.237 4.103 4.340 0.001 0.000 0.208 253 L C 2.564 179.563 176.870 0.215 0.000 1.077 253 L CA 0.782 55.722 54.840 0.167 0.000 0.747 253 L CB -0.367 41.762 42.059 0.117 0.000 0.896 253 L HN 0.341 nan 8.230 nan 0.000 0.432 254 C N -0.009 119.360 119.300 0.115 0.000 2.393 254 C HA -0.203 4.258 4.460 0.001 0.000 0.276 254 C C 2.661 177.717 174.990 0.109 0.000 1.215 254 C CA 0.924 60.002 59.018 0.101 0.000 1.743 254 C CB -0.774 26.995 27.740 0.048 0.000 2.044 254 C HN 0.501 nan 8.230 nan 0.000 0.464 255 E N 0.682 120.925 120.200 0.072 0.000 2.077 255 E HA -0.140 4.210 4.350 0.001 0.000 0.193 255 E C 2.178 178.799 176.600 0.035 0.000 0.989 255 E CA 1.053 57.480 56.400 0.044 0.000 0.800 255 E CB -0.296 29.418 29.700 0.023 0.000 0.746 255 E HN 0.542 nan 8.360 nan 0.000 0.452 256 E N -0.580 119.645 120.200 0.041 0.000 2.204 256 E HA -0.132 4.218 4.350 0.001 0.000 0.194 256 E C 0.962 177.457 176.600 -0.175 0.000 0.989 256 E CA 0.813 57.180 56.400 -0.056 0.000 0.824 256 E CB -0.158 29.503 29.700 -0.064 0.000 0.756 256 E HN 0.459 nan 8.360 nan 0.000 0.477 257 Y N -0.039 120.269 120.300 0.014 0.000 2.532 257 Y HA 0.262 4.813 4.550 0.001 0.000 0.283 257 Y C 1.454 177.360 175.900 0.010 0.000 1.181 257 Y CA 0.313 58.423 58.100 0.018 0.000 1.256 257 Y CB 0.447 38.921 38.460 0.024 0.000 1.112 257 Y HN 0.104 nan 8.280 nan 0.000 0.521 258 G N 1.133 109.977 108.800 0.073 0.000 2.179 258 G HA2 -0.331 3.630 3.960 0.001 0.000 0.257 258 G HA3 -0.331 3.630 3.960 0.001 0.000 0.257 258 G C 0.209 175.141 174.900 0.053 0.000 1.010 258 G CA -0.141 44.986 45.100 0.046 0.000 0.736 258 G HN 0.364 nan 8.290 nan 0.000 0.513 259 R N 0.780 121.321 120.500 0.070 0.000 2.343 259 R HA 0.436 4.777 4.340 0.001 0.000 0.320 259 R C -2.452 173.869 176.300 0.034 0.000 0.956 259 R CA -1.905 54.222 56.100 0.045 0.000 0.836 259 R CB 2.214 32.537 30.300 0.038 0.000 1.151 259 R HN 0.128 nan 8.270 nan 0.000 0.450 260 P HA 0.031 nan 4.420 nan 0.000 0.275 260 P C -0.150 177.158 177.300 0.013 0.000 1.228 260 P CA -0.320 62.788 63.100 0.014 0.000 0.786 260 P CB 0.877 32.582 31.700 0.008 0.000 0.927 261 V N 2.624 122.540 119.914 0.005 0.000 2.446 261 V HA 0.148 4.268 4.120 0.001 0.000 0.276 261 V C 1.196 177.285 176.094 -0.010 0.000 1.030 261 V CA -0.116 62.183 62.300 -0.002 0.000 1.033 261 V CB -0.266 31.548 31.823 -0.015 0.000 0.993 261 V HN 0.714 nan 8.190 nan 0.000 0.477 262 A N 5.058 127.877 122.820 -0.001 0.000 2.511 262 A HA 0.459 4.779 4.320 0.001 0.000 0.242 262 A C 0.935 178.502 177.584 -0.027 0.000 1.069 262 A CA 0.261 52.292 52.037 -0.010 0.000 0.763 262 A CB 0.019 19.013 19.000 -0.010 0.000 1.001 262 A HN 1.017 nan 8.150 nan 0.000 0.498 263 T N -0.414 114.124 114.554 -0.027 0.000 2.754 263 T HA 0.490 4.840 4.350 0.001 0.000 0.286 263 T C 1.435 176.134 174.700 -0.002 0.000 0.997 263 T CA -0.018 62.064 62.100 -0.031 0.000 0.982 263 T CB 0.865 69.719 68.868 -0.023 0.000 1.027 263 T HN 1.220 nan 8.240 nan 0.000 0.529 264 A N 0.653 123.498 122.820 0.041 0.000 1.902 264 A HA 0.169 4.489 4.320 0.001 0.000 0.217 264 A C 2.656 180.264 177.584 0.040 0.000 1.181 264 A CA 1.886 53.981 52.037 0.096 0.000 0.623 264 A CB -1.592 17.536 19.000 0.213 0.000 0.818 264 A HN 1.218 nan 8.150 nan 0.000 0.443 265 A N -0.851 121.986 122.820 0.028 0.000 1.898 265 A HA -0.190 4.130 4.320 0.001 0.000 0.216 265 A C 2.134 179.714 177.584 -0.007 0.000 1.181 265 A CA 1.624 53.667 52.037 0.009 0.000 0.620 265 A CB -0.539 18.467 19.000 0.010 0.000 0.819 265 A HN 0.647 nan 8.150 nan 0.000 0.442 266 Q N -0.706 119.088 119.800 -0.011 0.000 2.079 266 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 266 Q C 2.440 178.414 176.000 -0.043 0.000 0.974 266 Q CA 1.272 57.063 55.803 -0.020 0.000 0.840 266 Q CB -0.372 28.357 28.738 -0.015 0.000 0.898 266 Q HN 0.679 nan 8.270 nan 0.000 0.430 267 A N 1.314 124.103 122.820 -0.053 0.000 1.902 267 A HA -0.211 4.109 4.320 0.001 0.000 0.217 267 A C 1.992 179.512 177.584 -0.107 0.000 1.181 267 A CA 1.363 53.340 52.037 -0.101 0.000 0.623 267 A CB -0.386 18.566 19.000 -0.080 0.000 0.818 267 A HN 0.213 nan 8.150 nan 0.000 0.443 268 R N -0.801 119.662 120.500 -0.063 0.000 2.092 268 R HA -0.114 4.226 4.340 0.001 0.000 0.231 268 R C 2.293 178.559 176.300 -0.056 0.000 1.119 268 R CA 1.357 57.422 56.100 -0.058 0.000 0.970 268 R CB -0.265 30.015 30.300 -0.033 0.000 0.864 268 R HN 0.785 nan 8.270 nan 0.000 0.440 269 E N 0.927 121.101 120.200 -0.045 0.000 2.072 269 E HA -0.108 4.242 4.350 0.001 0.000 0.191 269 E C 0.630 177.205 176.600 -0.042 0.000 0.985 269 E CA 0.591 56.970 56.400 -0.034 0.000 0.801 269 E CB 0.074 29.761 29.700 -0.022 0.000 0.750 269 E HN 0.144 nan 8.360 nan 0.000 0.452 273 L N 1.344 122.543 121.223 -0.041 0.000 2.228 273 L HA 0.602 4.942 4.340 0.001 0.000 0.196 273 L C 1.352 178.206 176.870 -0.027 0.000 1.162 273 L CA 0.903 55.721 54.840 -0.036 0.000 0.801 273 L CB -0.486 41.545 42.059 -0.046 0.000 0.983 273 L HN 0.592 nan 8.230 nan 0.000 0.471 274 G N 0.000 108.784 108.800 -0.027 0.000 5.446 274 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 274 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 274 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925