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 3cks_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 A N 0.787 123.596 122.820 -0.018 0.000 2.515 2 A HA 0.783 5.102 4.320 -0.000 0.000 0.298 2 A C -0.809 176.749 177.584 -0.043 0.000 1.059 2 A CA -0.813 51.210 52.037 -0.022 0.000 0.698 2 A CB 1.635 20.625 19.000 -0.017 0.000 1.289 2 A HN 1.471 nan 8.150 nan 0.000 0.404 3 V N 3.224 123.104 119.914 -0.057 0.000 2.446 3 V HA 0.074 4.194 4.120 -0.000 0.000 0.276 3 V C 1.082 177.127 176.094 -0.081 0.000 1.030 3 V CA 0.490 62.725 62.300 -0.108 0.000 1.033 3 V CB 0.495 32.225 31.823 -0.155 0.000 0.993 3 V HN 0.992 nan 8.190 nan 0.000 0.477 4 K N 3.317 123.666 120.400 -0.085 0.000 2.242 4 K HA 0.443 4.763 4.320 -0.000 0.000 0.200 4 K C 0.507 177.071 176.600 -0.060 0.000 1.050 4 K CA 0.878 57.130 56.287 -0.059 0.000 0.981 4 K CB 0.684 33.154 32.500 -0.049 0.000 0.795 4 K HN 0.754 nan 8.250 nan 0.000 0.477 5 A N 0.579 123.343 122.820 -0.092 0.000 2.589 5 A HA 0.729 5.049 4.320 -0.000 0.000 0.296 5 A C -1.830 175.673 177.584 -0.136 0.000 1.062 5 A CA -0.564 51.425 52.037 -0.079 0.000 0.686 5 A CB 1.807 20.771 19.000 -0.059 0.000 1.282 5 A HN 0.066 nan 8.150 nan 0.000 0.404 6 A N 1.474 124.240 122.820 -0.090 0.000 2.566 6 A HA 0.919 5.239 4.320 -0.000 0.000 0.297 6 A C -0.647 176.980 177.584 0.072 0.000 1.059 6 A CA -0.293 51.683 52.037 -0.101 0.000 0.691 6 A CB 1.303 20.137 19.000 -0.276 0.000 1.282 6 A HN 1.913 nan 8.150 nan 0.000 0.401 7 R N 0.406 120.989 120.500 0.138 0.000 2.680 7 R HA 0.819 5.159 4.340 -0.000 0.000 0.269 7 R C -1.562 174.893 176.300 0.257 0.000 1.026 7 R CA -0.760 55.448 56.100 0.180 0.000 0.889 7 R CB 1.357 31.704 30.300 0.078 0.000 1.241 7 R HN 1.527 nan 8.270 nan 0.000 0.463 8 Y N -0.996 119.322 120.300 0.029 0.000 2.609 8 Y HA 0.849 5.399 4.550 -0.000 0.000 0.336 8 Y C -0.608 175.251 175.900 -0.069 0.000 1.129 8 Y CA -0.201 57.899 58.100 -0.000 0.000 1.040 8 Y CB 1.436 39.903 38.460 0.011 0.000 1.310 8 Y HN 1.109 nan 8.280 nan 0.000 0.460 9 G N 1.747 110.322 108.800 -0.375 0.000 2.452 9 G HA2 0.402 4.362 3.960 -0.000 0.000 0.224 9 G HA3 0.402 4.362 3.960 -0.000 0.000 0.224 9 G C -2.142 172.644 174.900 -0.190 0.000 1.208 9 G CA -1.044 43.778 45.100 -0.463 0.000 0.946 9 G HN 0.608 nan 8.290 nan 0.000 0.481 10 K N 0.518 120.809 120.400 -0.182 0.000 2.345 10 K HA 0.650 4.970 4.320 -0.000 0.000 0.255 10 K C -1.596 174.957 176.600 -0.079 0.000 0.934 10 K CA -0.660 55.567 56.287 -0.100 0.000 0.801 10 K CB 1.879 34.319 32.500 -0.098 0.000 1.137 10 K HN 0.509 nan 8.250 nan 0.000 0.424 11 D N 1.643 122.018 120.400 -0.042 0.000 2.340 11 D HA 0.405 5.045 4.640 -0.000 0.000 0.243 11 D C -0.556 175.742 176.300 -0.004 0.000 0.988 11 D CA 0.148 54.133 54.000 -0.025 0.000 0.959 11 D CB 0.787 41.576 40.800 -0.017 0.000 1.226 11 D HN 0.629 nan 8.370 nan 0.000 0.509 12 N N 0.633 119.339 118.700 0.011 0.000 2.758 12 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 12 N C -0.895 174.644 175.510 0.048 0.000 1.076 12 N CA 0.343 53.414 53.050 0.034 0.000 0.696 12 N CB -1.304 37.201 38.487 0.030 0.000 0.979 12 N HN 0.137 nan 8.380 nan 0.000 0.550 13 V N 1.483 121.423 119.914 0.044 0.000 2.372 13 V HA 0.144 4.264 4.120 -0.000 0.000 0.261 13 V C 1.166 177.334 176.094 0.123 0.000 1.055 13 V CA -0.252 62.084 62.300 0.060 0.000 0.930 13 V CB 0.648 32.460 31.823 -0.019 0.000 1.031 13 V HN 0.076 nan 8.190 nan 0.000 0.479 14 R N 3.665 124.261 120.500 0.161 0.000 2.340 14 R HA 0.633 4.973 4.340 -0.000 0.000 0.300 14 R C -0.980 175.471 176.300 0.252 0.000 1.069 14 R CA -0.374 55.837 56.100 0.185 0.000 0.984 14 R CB 1.413 31.798 30.300 0.141 0.000 1.003 14 R HN 0.500 nan 8.270 nan 0.000 0.459 15 V N 3.828 123.890 119.914 0.247 0.000 2.686 15 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 15 V C -1.284 174.968 176.094 0.263 0.000 1.065 15 V CA -1.000 61.459 62.300 0.264 0.000 0.894 15 V CB 1.656 33.614 31.823 0.224 0.000 1.004 15 V HN 0.671 nan 8.190 nan 0.000 0.424 16 Y N 4.032 124.386 120.300 0.090 0.000 2.446 16 Y HA 0.765 5.315 4.550 -0.000 0.000 0.345 16 Y C -0.474 175.447 175.900 0.035 0.000 0.984 16 Y CA -0.825 57.318 58.100 0.072 0.000 1.058 16 Y CB 1.789 40.275 38.460 0.043 0.000 1.220 16 Y HN 0.651 nan 8.280 nan 0.000 0.455 17 K N 5.258 125.417 120.400 -0.401 0.000 2.464 17 K HA 0.691 5.011 4.320 -0.000 0.000 0.253 17 K C -2.275 174.014 176.600 -0.518 0.000 0.933 17 K CA -0.940 55.171 56.287 -0.293 0.000 0.801 17 K CB 2.261 34.682 32.500 -0.131 0.000 1.271 17 K HN 0.619 nan 8.250 nan 0.000 0.430 18 V N 3.991 123.732 119.914 -0.288 0.000 2.581 18 V HA 0.424 4.544 4.120 -0.000 0.000 0.303 18 V C -1.206 174.905 176.094 0.030 0.000 1.041 18 V CA -0.422 61.770 62.300 -0.180 0.000 0.907 18 V CB 1.576 33.369 31.823 -0.050 0.000 0.994 18 V HN 0.903 nan 8.190 nan 0.000 0.442 19 H N 5.804 124.869 119.070 -0.009 0.000 2.489 19 H HA 0.538 5.094 4.556 -0.000 0.000 0.343 19 H C -1.147 174.201 175.328 0.033 0.000 1.086 19 H CA -0.780 55.290 56.048 0.038 0.000 1.198 19 H CB 1.704 31.529 29.762 0.105 0.000 1.490 19 H HN 0.661 nan 8.280 nan 0.000 0.504 20 K N 4.032 124.134 120.400 -0.496 0.000 2.394 20 K HA 0.107 4.427 4.320 -0.000 0.000 0.260 20 K C -0.770 175.586 176.600 -0.407 0.000 0.967 20 K CA -0.844 55.274 56.287 -0.282 0.000 0.855 20 K CB 1.751 34.165 32.500 -0.143 0.000 1.101 20 K HN 0.497 nan 8.250 nan 0.000 0.433 21 D N 3.262 123.568 120.400 -0.156 0.000 2.336 21 D HA 0.014 4.654 4.640 -0.000 0.000 0.249 21 D C 0.275 176.559 176.300 -0.027 0.000 1.213 21 D CA 0.270 54.253 54.000 -0.029 0.000 0.870 21 D CB 0.935 41.808 40.800 0.122 0.000 1.076 21 D HN 0.508 nan 8.370 nan 0.000 0.483 22 E N 2.445 122.620 120.200 -0.041 0.000 2.106 22 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 22 E C 1.524 178.120 176.600 -0.007 0.000 0.984 22 E CA 1.238 57.622 56.400 -0.026 0.000 0.806 22 E CB 0.362 30.044 29.700 -0.030 0.000 0.750 22 E HN 0.430 nan 8.360 nan 0.000 0.458 23 K N -0.144 120.258 120.400 0.004 0.000 2.026 23 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 23 K C 2.280 178.886 176.600 0.010 0.000 1.048 23 K CA 1.894 58.187 56.287 0.009 0.000 0.929 23 K CB -0.351 32.158 32.500 0.016 0.000 0.713 23 K HN 0.197 nan 8.250 nan 0.000 0.439 24 T N -3.879 110.686 114.554 0.017 0.000 3.014 24 T HA 0.260 4.610 4.350 -0.000 0.000 0.250 24 T C 1.597 176.303 174.700 0.010 0.000 1.060 24 T CA 0.312 62.421 62.100 0.014 0.000 1.040 24 T CB 0.459 69.342 68.868 0.024 0.000 0.971 24 T HN 0.350 nan 8.240 nan 0.000 0.497 25 G N 1.034 109.843 108.800 0.016 0.000 2.179 25 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 25 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 25 G C 0.128 175.056 174.900 0.047 0.000 0.977 25 G CA 0.068 45.181 45.100 0.022 0.000 0.641 25 G HN 0.720 nan 8.290 nan 0.000 0.533 26 V N 1.604 121.548 119.914 0.050 0.000 2.637 26 V HA 0.406 4.525 4.120 -0.000 0.000 0.296 26 V C 0.630 176.802 176.094 0.130 0.000 1.046 26 V CA 0.301 62.647 62.300 0.076 0.000 1.066 26 V CB 1.445 33.308 31.823 0.066 0.000 0.968 26 V HN 0.481 nan 8.190 nan 0.000 0.483 27 Q N 2.414 122.324 119.800 0.183 0.000 2.345 27 Q HA 0.634 4.974 4.340 -0.000 0.000 0.268 27 Q C -0.925 175.262 176.000 0.311 0.000 1.054 27 Q CA -0.648 55.289 55.803 0.223 0.000 0.835 27 Q CB 2.477 31.351 28.738 0.227 0.000 1.339 27 Q HN 0.742 nan 8.270 nan 0.000 0.447 28 T N 0.966 115.626 114.554 0.176 0.000 2.921 28 T HA 0.486 4.835 4.350 -0.000 0.000 0.297 28 T C -0.585 173.853 174.700 -0.437 0.000 1.013 28 T CA -0.680 61.393 62.100 -0.045 0.000 0.990 28 T CB 1.399 70.228 68.868 -0.066 0.000 1.023 28 T HN 0.462 nan 8.240 nan 0.000 0.447 29 V N 0.935 120.313 119.914 -0.893 0.000 2.769 29 V HA 0.853 4.973 4.120 -0.000 0.000 0.312 29 V C -1.736 173.739 176.094 -1.031 0.000 1.058 29 V CA -1.013 60.705 62.300 -0.969 0.000 0.952 29 V CB 1.264 32.442 31.823 -1.076 0.000 1.019 29 V HN 0.835 nan 8.190 nan 0.000 0.445 30 Y N 0.942 120.998 120.300 -0.407 0.000 2.406 30 Y HA 0.739 5.289 4.550 -0.000 0.000 0.340 30 Y C -0.065 175.777 175.900 -0.096 0.000 0.975 30 Y CA -0.536 57.449 58.100 -0.193 0.000 1.056 30 Y CB 2.126 40.452 38.460 -0.225 0.000 1.210 30 Y HN 0.878 nan 8.280 nan 0.000 0.448 31 E N 5.124 125.473 120.200 0.248 0.000 2.272 31 E HA 0.726 5.076 4.350 -0.000 0.000 0.269 31 E C -1.302 175.462 176.600 0.275 0.000 0.877 31 E CA -0.889 55.703 56.400 0.320 0.000 0.755 31 E CB 1.549 31.573 29.700 0.541 0.000 1.192 31 E HN 0.743 nan 8.360 nan 0.000 0.422 32 M N 0.661 120.416 119.600 0.259 0.000 2.618 32 M HA 0.604 5.084 4.480 -0.000 0.000 0.281 32 M C -1.317 175.118 176.300 0.225 0.000 1.267 32 M CA -0.811 54.578 55.300 0.149 0.000 0.845 32 M CB 2.341 34.967 32.600 0.044 0.000 1.732 32 M HN 0.219 nan 8.290 nan 0.000 0.461 33 T N 1.500 116.143 114.554 0.147 0.000 2.824 33 T HA 0.689 5.039 4.350 -0.000 0.000 0.282 33 T C -0.839 173.908 174.700 0.078 0.000 0.993 33 T CA -0.532 61.663 62.100 0.159 0.000 0.967 33 T CB 1.945 70.942 68.868 0.215 0.000 0.960 33 T HN 0.513 nan 8.240 nan 0.000 0.441 34 V N 2.015 121.975 119.914 0.077 0.000 2.680 34 V HA 0.668 4.787 4.120 -0.000 0.000 0.309 34 V C -0.341 175.760 176.094 0.012 0.000 1.052 34 V CA -0.856 61.476 62.300 0.052 0.000 0.908 34 V CB 1.922 33.798 31.823 0.090 0.000 1.001 34 V HN 1.084 nan 8.190 nan 0.000 0.431 35 C N 4.846 124.138 119.300 -0.013 0.000 2.482 35 C HA 0.867 5.326 4.460 -0.000 0.000 0.317 35 C C -0.809 174.139 174.990 -0.071 0.000 1.197 35 C CA -0.150 58.843 59.018 -0.042 0.000 1.432 35 C CB 0.785 28.503 27.740 -0.036 0.000 2.062 35 C HN 0.728 nan 8.230 nan 0.000 0.471 36 V N 7.228 127.068 119.914 -0.123 0.000 2.483 36 V HA 0.539 4.659 4.120 -0.000 0.000 0.297 36 V C -0.510 175.422 176.094 -0.269 0.000 1.027 36 V CA -0.316 61.865 62.300 -0.197 0.000 0.855 36 V CB 1.599 33.261 31.823 -0.269 0.000 0.995 36 V HN 0.810 nan 8.190 nan 0.000 0.424 37 L N 5.793 126.885 121.223 -0.218 0.000 2.362 37 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 37 L C -0.802 175.928 176.870 -0.235 0.000 0.998 37 L CA -0.526 54.176 54.840 -0.229 0.000 0.820 37 L CB 2.090 44.104 42.059 -0.074 0.000 1.270 37 L HN 0.398 nan 8.230 nan 0.000 0.415 38 L N 2.295 123.285 121.223 -0.388 0.000 2.334 38 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 38 L C -0.351 176.477 176.870 -0.071 0.000 1.020 38 L CA -0.656 53.996 54.840 -0.312 0.000 0.812 38 L CB 2.009 43.778 42.059 -0.483 0.000 1.264 38 L HN 0.602 nan 8.230 nan 0.000 0.439 39 E N 0.224 120.411 120.200 -0.021 0.000 2.336 39 E HA 0.794 5.144 4.350 -0.000 0.000 0.267 39 E C -0.356 176.259 176.600 0.024 0.000 0.906 39 E CA -0.664 55.780 56.400 0.073 0.000 0.781 39 E CB 2.809 32.586 29.700 0.127 0.000 1.261 39 E HN 0.775 nan 8.360 nan 0.000 0.436 40 G N 0.833 109.674 108.800 0.068 0.000 2.512 40 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.181 40 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.181 40 G C -1.276 173.696 174.900 0.119 0.000 1.173 40 G CA -0.859 44.263 45.100 0.037 0.000 0.988 40 G HN 0.424 nan 8.290 nan 0.000 0.485 41 E N 1.298 121.566 120.200 0.113 0.000 1.979 41 E HA 0.308 4.658 4.350 -0.000 0.000 0.285 41 E C 0.846 177.560 176.600 0.189 0.000 1.188 41 E CA 0.027 56.534 56.400 0.178 0.000 1.214 41 E CB -0.244 29.581 29.700 0.209 0.000 1.210 41 E HN 0.485 nan 8.360 nan 0.000 0.477 42 I N -2.424 118.248 120.570 0.169 0.000 4.147 42 I HA 0.205 4.375 4.170 -0.000 0.000 0.329 42 I C 0.852 177.083 176.117 0.190 0.000 1.424 42 I CA -0.300 61.095 61.300 0.159 0.000 1.127 42 I CB 0.457 38.551 38.000 0.156 0.000 1.128 42 I HN -0.052 nan 8.210 nan 0.000 0.417 43 E N 2.165 122.471 120.200 0.177 0.000 2.130 43 E HA -0.204 4.145 4.350 -0.000 0.000 0.196 43 E C 2.194 178.908 176.600 0.191 0.000 0.998 43 E CA 2.561 59.076 56.400 0.193 0.000 0.806 43 E CB -0.421 29.331 29.700 0.087 0.000 0.738 43 E HN 0.722 nan 8.360 nan 0.000 0.459 44 T N -1.546 113.067 114.554 0.098 0.000 2.962 44 T HA -0.147 4.202 4.350 -0.000 0.000 0.270 44 T C 1.935 176.638 174.700 0.005 0.000 1.088 44 T CA 1.112 63.240 62.100 0.046 0.000 1.127 44 T CB -0.418 68.459 68.868 0.014 0.000 0.883 44 T HN 0.222 nan 8.240 nan 0.000 0.493 45 S N 0.487 116.162 115.700 -0.042 0.000 2.402 45 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 45 S C 1.728 176.188 174.600 -0.234 0.000 1.021 45 S CA 0.436 58.517 58.200 -0.199 0.000 0.974 45 S CB -0.875 62.100 63.200 -0.375 0.000 0.800 45 S HN 0.646 nan 8.310 nan 0.000 0.484 46 Y N 2.596 122.857 120.300 -0.065 0.000 2.269 46 Y HA 0.056 4.606 4.550 -0.000 0.000 0.294 46 Y C 3.274 179.153 175.900 -0.035 0.000 1.120 46 Y CA 1.246 59.316 58.100 -0.049 0.000 1.159 46 Y CB -0.749 37.689 38.460 -0.038 0.000 1.024 46 Y HN 0.524 nan 8.280 nan 0.000 0.532 47 T N -3.203 111.435 114.554 0.140 0.000 3.044 47 T HA 0.071 4.421 4.350 -0.000 0.000 0.255 47 T C 1.283 176.003 174.700 0.032 0.000 1.073 47 T CA 0.601 62.745 62.100 0.074 0.000 1.125 47 T CB 0.122 69.026 68.868 0.060 0.000 0.908 47 T HN -0.027 nan 8.240 nan 0.000 0.480 48 K N 0.703 121.113 120.400 0.016 0.000 2.483 48 K HA 0.620 4.940 4.320 -0.000 0.000 0.206 48 K C 0.828 177.415 176.600 -0.022 0.000 1.086 48 K CA 0.393 56.678 56.287 -0.003 0.000 1.052 48 K CB 0.840 33.339 32.500 -0.003 0.000 0.904 48 K HN 0.421 nan 8.250 nan 0.000 0.557 49 A N 2.290 125.088 122.820 -0.037 0.000 2.822 49 A HA -0.205 4.115 4.320 -0.000 0.000 0.287 49 A C -0.129 177.415 177.584 -0.067 0.000 1.479 49 A CA 1.140 53.141 52.037 -0.061 0.000 0.779 49 A CB -2.095 16.877 19.000 -0.046 0.000 1.022 49 A HN 0.350 nan 8.150 nan 0.000 0.532 50 D N 0.045 120.403 120.400 -0.070 0.000 2.468 50 D HA 0.382 5.022 4.640 -0.000 0.000 0.218 50 D C 0.921 177.161 176.300 -0.100 0.000 1.155 50 D CA -0.386 53.572 54.000 -0.069 0.000 0.924 50 D CB 0.005 40.774 40.800 -0.051 0.000 1.029 50 D HN 0.269 nan 8.370 nan 0.000 0.515 51 N N 1.293 119.933 118.700 -0.100 0.000 2.521 51 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 51 N C 1.616 177.065 175.510 -0.102 0.000 1.146 51 N CA 0.325 53.303 53.050 -0.120 0.000 0.893 51 N CB 0.121 38.544 38.487 -0.106 0.000 0.975 51 N HN 0.474 nan 8.380 nan 0.000 0.451 52 S N -0.200 115.447 115.700 -0.088 0.000 2.447 52 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 52 S C 1.869 176.397 174.600 -0.119 0.000 1.006 52 S CA 0.962 59.110 58.200 -0.086 0.000 0.957 52 S CB -0.571 62.581 63.200 -0.079 0.000 0.773 52 S HN 0.167 nan 8.310 nan 0.000 0.507 53 V N -1.260 118.577 119.914 -0.128 0.000 3.541 53 V HA 0.399 4.519 4.120 -0.000 0.000 0.267 53 V C 0.598 176.713 176.094 0.036 0.000 1.213 53 V CA -0.260 61.961 62.300 -0.130 0.000 1.149 53 V CB -0.904 30.876 31.823 -0.071 0.000 0.822 53 V HN 0.369 nan 8.190 nan 0.000 0.462 54 I N 2.129 122.657 120.570 -0.070 0.000 2.312 54 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 54 I C 0.059 176.165 176.117 -0.018 0.000 1.031 54 I CA -0.381 60.855 61.300 -0.106 0.000 1.293 54 I CB 1.200 39.047 38.000 -0.255 0.000 1.403 54 I HN -0.022 nan 8.210 nan 0.000 0.484 55 V N 6.955 126.889 119.914 0.033 0.000 2.439 55 V HA 0.224 4.344 4.120 -0.000 0.000 0.271 55 V C 1.052 177.198 176.094 0.086 0.000 1.040 55 V CA -0.632 61.639 62.300 -0.048 0.000 1.002 55 V CB 0.772 32.419 31.823 -0.294 0.000 1.000 55 V HN 0.873 nan 8.190 nan 0.000 0.477 56 A N 4.342 127.194 122.820 0.054 0.000 2.483 56 A HA 0.295 4.615 4.320 -0.000 0.000 0.238 56 A C 1.676 179.310 177.584 0.084 0.000 1.070 56 A CA 0.448 52.529 52.037 0.072 0.000 0.770 56 A CB 0.183 19.206 19.000 0.037 0.000 1.008 56 A HN 1.092 nan 8.150 nan 0.000 0.497 57 T N -0.703 113.910 114.554 0.098 0.000 2.833 57 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 57 T C 1.242 175.945 174.700 0.006 0.000 1.054 57 T CA 1.942 64.060 62.100 0.030 0.000 1.135 57 T CB -0.469 68.422 68.868 0.038 0.000 0.869 57 T HN 0.721 nan 8.240 nan 0.000 0.466 58 D N 1.280 121.696 120.400 0.027 0.000 2.149 58 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 58 D C 2.221 178.544 176.300 0.038 0.000 0.990 58 D CA 1.401 55.419 54.000 0.030 0.000 0.839 58 D CB -0.295 40.529 40.800 0.039 0.000 0.948 58 D HN 0.448 nan 8.370 nan 0.000 0.460 59 S N -0.547 115.186 115.700 0.055 0.000 2.383 59 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 59 S C 2.079 176.746 174.600 0.113 0.000 1.026 59 S CA 0.539 58.792 58.200 0.089 0.000 0.981 59 S CB -0.232 63.034 63.200 0.111 0.000 0.818 59 S HN 0.348 nan 8.310 nan 0.000 0.472 60 I N 1.752 122.371 120.570 0.082 0.000 2.208 60 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 60 I C 2.570 178.701 176.117 0.023 0.000 1.097 60 I CA 1.311 62.667 61.300 0.095 0.000 1.363 60 I CB -0.322 37.595 38.000 -0.139 0.000 1.051 60 I HN 0.276 nan 8.210 nan 0.000 0.413 61 K N 1.170 121.530 120.400 -0.067 0.000 2.032 61 K HA -0.231 4.088 4.320 -0.000 0.000 0.209 61 K C 1.956 178.356 176.600 -0.333 0.000 1.048 61 K CA 1.894 58.048 56.287 -0.222 0.000 0.927 61 K CB -0.095 32.315 32.500 -0.150 0.000 0.712 61 K HN 0.257 nan 8.250 nan 0.000 0.441 62 N N 0.323 118.972 118.700 -0.085 0.000 2.104 62 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 62 N C 1.722 177.239 175.510 0.012 0.000 1.024 62 N CA 1.947 55.019 53.050 0.037 0.000 0.853 62 N CB -0.811 37.733 38.487 0.096 0.000 1.008 62 N HN 0.286 nan 8.380 nan 0.000 0.424 63 T N 1.722 116.278 114.554 0.004 0.000 2.788 63 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 63 T C 2.116 176.770 174.700 -0.076 0.000 1.044 63 T CA 0.586 62.653 62.100 -0.056 0.000 1.139 63 T CB -0.154 68.699 68.868 -0.026 0.000 0.867 63 T HN 0.194 nan 8.240 nan 0.000 0.454 64 I N 0.020 120.554 120.570 -0.060 0.000 2.163 64 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 64 I C 2.187 178.352 176.117 0.081 0.000 1.085 64 I CA 1.494 62.781 61.300 -0.022 0.000 1.347 64 I CB -0.418 37.518 38.000 -0.106 0.000 1.044 64 I HN 0.217 nan 8.210 nan 0.000 0.408 65 Y N 0.597 120.949 120.300 0.087 0.000 2.181 65 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 65 Y C 2.408 178.334 175.900 0.043 0.000 1.146 65 Y CA 0.971 59.112 58.100 0.068 0.000 1.164 65 Y CB -0.932 37.559 38.460 0.051 0.000 0.982 65 Y HN 0.083 nan 8.280 nan 0.000 0.515 66 I N -0.617 120.058 120.570 0.173 0.000 2.163 66 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 66 I C 2.185 178.324 176.117 0.035 0.000 1.085 66 I CA 1.889 63.231 61.300 0.069 0.000 1.347 66 I CB -0.667 37.337 38.000 0.006 0.000 1.044 66 I HN 0.184 nan 8.210 nan 0.000 0.408 67 T N 0.667 115.229 114.554 0.014 0.000 2.746 67 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 67 T C 2.029 176.868 174.700 0.230 0.000 1.039 67 T CA 1.409 63.536 62.100 0.044 0.000 1.142 67 T CB -0.345 68.477 68.868 -0.077 0.000 0.866 67 T HN 0.483 nan 8.240 nan 0.000 0.444 68 A N 1.489 124.472 122.820 0.271 0.000 1.972 68 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 68 A C 2.185 179.777 177.584 0.013 0.000 1.169 68 A CA 1.844 53.928 52.037 0.078 0.000 0.635 68 A CB -0.449 18.557 19.000 0.010 0.000 0.810 68 A HN 0.356 nan 8.150 nan 0.000 0.446 69 K N 0.177 120.609 120.400 0.053 0.000 2.148 69 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 69 K C 1.759 178.366 176.600 0.012 0.000 1.050 69 K CA 1.786 58.087 56.287 0.025 0.000 0.942 69 K CB -0.219 32.302 32.500 0.035 0.000 0.724 69 K HN 0.612 nan 8.250 nan 0.000 0.446 70 Q N -0.250 119.562 119.800 0.020 0.000 2.282 70 Q HA 0.186 4.526 4.340 -0.000 0.000 0.206 70 Q C -0.435 175.571 176.000 0.012 0.000 0.878 70 Q CA -0.058 55.750 55.803 0.009 0.000 0.944 70 Q CB 0.604 29.341 28.738 -0.002 0.000 1.100 70 Q HN 0.205 nan 8.270 nan 0.000 0.509 71 N N 0.782 119.497 118.700 0.025 0.000 2.525 71 N HA 0.391 5.131 4.740 -0.000 0.000 0.270 71 N C -2.938 172.559 175.510 -0.023 0.000 1.321 71 N CA -1.490 51.579 53.050 0.032 0.000 0.797 71 N CB 2.033 40.585 38.487 0.109 0.000 1.529 71 N HN -0.206 nan 8.380 nan 0.000 0.491 72 P HA 0.089 nan 4.420 nan 0.000 0.275 72 P C 0.868 178.033 177.300 -0.226 0.000 1.228 72 P CA -0.339 62.671 63.100 -0.150 0.000 0.786 72 P CB 0.732 32.359 31.700 -0.122 0.000 0.927 73 V N -1.443 118.179 119.914 -0.487 0.000 3.621 73 V HA 0.235 4.355 4.120 -0.000 0.000 0.285 73 V C 0.514 176.302 176.094 -0.510 0.000 1.346 73 V CA 0.429 62.288 62.300 -0.734 0.000 1.104 73 V CB -0.308 30.960 31.823 -0.924 0.000 0.913 73 V HN 0.550 nan 8.190 nan 0.000 0.432 74 T N 2.287 116.575 114.554 -0.443 0.000 2.893 74 T HA 0.603 4.953 4.350 -0.000 0.000 0.293 74 T C -2.953 171.652 174.700 -0.158 0.000 1.027 74 T CA -1.472 60.441 62.100 -0.313 0.000 0.988 74 T CB 2.113 70.736 68.868 -0.409 0.000 1.043 74 T HN 0.312 nan 8.240 nan 0.000 0.461 75 P HA 0.270 nan 4.420 nan 0.000 0.272 75 P C -2.153 175.077 177.300 -0.117 0.000 1.230 75 P CA -1.320 61.735 63.100 -0.075 0.000 0.788 75 P CB 0.401 32.121 31.700 0.034 0.000 0.949 76 P HA -0.160 nan 4.420 nan 0.000 0.219 76 P C 1.088 178.302 177.300 -0.143 0.000 1.146 76 P CA 1.431 64.484 63.100 -0.079 0.000 0.808 76 P CB 0.182 31.827 31.700 -0.092 0.000 0.779 77 E N -0.159 119.844 120.200 -0.328 0.000 2.085 77 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 77 E C 2.008 178.320 176.600 -0.479 0.000 0.994 77 E CA 0.891 56.937 56.400 -0.589 0.000 0.801 77 E CB -1.060 27.793 29.700 -1.411 0.000 0.743 77 E HN 0.175 nan 8.360 nan 0.000 0.453 78 L N -0.426 120.589 121.223 -0.347 0.000 2.023 78 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 78 L C 2.006 178.825 176.870 -0.086 0.000 1.073 78 L CA 1.460 56.192 54.840 -0.180 0.000 0.745 78 L CB -0.595 41.417 42.059 -0.078 0.000 0.900 78 L HN 0.121 nan 8.230 nan 0.000 0.435 79 F N 0.779 120.621 119.950 -0.180 0.000 2.091 79 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 79 F C 2.181 177.911 175.800 -0.116 0.000 1.103 79 F CA 1.767 59.682 58.000 -0.142 0.000 1.228 79 F CB -1.041 37.870 39.000 -0.147 0.000 0.984 79 F HN 0.154 nan 8.300 nan 0.000 0.477 80 G N -1.102 107.555 108.800 -0.239 0.000 2.422 80 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 80 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 80 G C 1.825 176.579 174.900 -0.244 0.000 1.146 80 G CA 0.979 45.911 45.100 -0.279 0.000 0.769 80 G HN 0.440 nan 8.290 nan 0.000 0.547 81 S N 0.432 116.010 115.700 -0.204 0.000 2.368 81 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 81 S C 2.283 176.795 174.600 -0.146 0.000 1.029 81 S CA 0.799 58.910 58.200 -0.147 0.000 0.988 81 S CB -0.198 62.916 63.200 -0.142 0.000 0.838 81 S HN 0.384 nan 8.310 nan 0.000 0.462 82 I N 1.083 121.543 120.570 -0.183 0.000 2.163 82 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 82 I C 2.312 178.305 176.117 -0.207 0.000 1.085 82 I CA 0.848 62.046 61.300 -0.170 0.000 1.347 82 I CB -0.337 37.575 38.000 -0.147 0.000 1.044 82 I HN 0.232 nan 8.210 nan 0.000 0.408 83 L N 1.133 122.140 121.223 -0.361 0.000 2.017 83 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 83 L C 2.340 179.190 176.870 -0.033 0.000 1.073 83 L CA 2.311 56.965 54.840 -0.309 0.000 0.745 83 L CB -1.343 40.404 42.059 -0.519 0.000 0.894 83 L HN 0.214 nan 8.230 nan 0.000 0.432 84 G N -2.314 106.468 108.800 -0.031 0.000 2.402 84 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 84 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 84 G C 1.451 176.389 174.900 0.064 0.000 1.162 84 G CA 1.065 46.205 45.100 0.066 0.000 0.777 84 G HN 0.419 nan 8.290 nan 0.000 0.539 85 T N 0.051 114.598 114.554 -0.011 0.000 2.746 85 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 85 T C 1.996 176.666 174.700 -0.050 0.000 1.039 85 T CA 1.648 63.732 62.100 -0.026 0.000 1.142 85 T CB -0.371 68.472 68.868 -0.042 0.000 0.866 85 T HN 0.582 nan 8.240 nan 0.000 0.444 86 H N 0.537 119.504 119.070 -0.172 0.000 2.289 86 H HA -0.150 4.406 4.556 -0.000 0.000 0.294 86 H C 1.776 176.935 175.328 -0.282 0.000 1.095 86 H CA 1.968 57.839 56.048 -0.295 0.000 1.256 86 H CB -0.575 28.897 29.762 -0.484 0.000 1.359 86 H HN 0.383 nan 8.280 nan 0.000 0.487 87 F N 0.217 120.134 119.950 -0.055 0.000 2.186 87 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 87 F C 2.548 178.306 175.800 -0.069 0.000 1.090 87 F CA 1.350 59.334 58.000 -0.025 0.000 1.307 87 F CB -0.413 38.611 39.000 0.039 0.000 1.019 87 F HN 0.364 nan 8.300 nan 0.000 0.489 88 I N -2.303 118.309 120.570 0.069 0.000 2.617 88 I HA -0.063 4.107 4.170 -0.000 0.000 0.256 88 I C 1.751 177.843 176.117 -0.042 0.000 1.167 88 I CA 1.370 62.681 61.300 0.019 0.000 1.469 88 I CB -0.564 37.449 38.000 0.022 0.000 1.098 88 I HN 0.081 nan 8.210 nan 0.000 0.436 89 E N 1.444 121.570 120.200 -0.124 0.000 2.122 89 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 89 E C 1.890 178.335 176.600 -0.257 0.000 0.977 89 E CA 0.633 56.938 56.400 -0.157 0.000 0.820 89 E CB 0.081 29.689 29.700 -0.154 0.000 0.770 89 E HN 0.342 nan 8.360 nan 0.000 0.462 90 K N 0.274 120.394 120.400 -0.468 0.000 2.103 90 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 90 K C -0.244 175.939 176.600 -0.696 0.000 1.052 90 K CA 0.956 56.810 56.287 -0.720 0.000 0.945 90 K CB 0.083 31.843 32.500 -1.234 0.000 0.722 90 K HN -0.031 nan 8.250 nan 0.000 0.443 91 Y N 1.076 121.314 120.300 -0.103 0.000 2.334 91 Y HA 0.306 4.856 4.550 -0.000 0.000 0.336 91 Y C 0.680 176.558 175.900 -0.036 0.000 0.960 91 Y CA -1.079 57.003 58.100 -0.029 0.000 1.164 91 Y CB 1.366 39.784 38.460 -0.070 0.000 1.155 91 Y HN -0.015 nan 8.280 nan 0.000 0.478 92 N N 1.311 120.121 118.700 0.184 0.000 2.149 92 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 92 N C 1.580 177.144 175.510 0.090 0.000 1.019 92 N CA 1.719 54.854 53.050 0.142 0.000 0.857 92 N CB -0.170 38.405 38.487 0.147 0.000 0.997 92 N HN 0.786 nan 8.380 nan 0.000 0.426 93 H N -0.869 118.160 119.070 -0.068 0.000 2.539 93 H HA 0.173 4.729 4.556 -0.000 0.000 0.269 93 H C 0.166 175.181 175.328 -0.521 0.000 0.980 93 H CA -0.189 55.717 56.048 -0.237 0.000 1.152 93 H CB 0.158 29.882 29.762 -0.062 0.000 1.407 93 H HN -0.014 nan 8.280 nan 0.000 0.564 94 I N 3.165 123.287 120.570 -0.745 0.000 2.325 94 I HA 0.068 4.238 4.170 -0.000 0.000 0.291 94 I C 0.537 176.397 176.117 -0.428 0.000 1.019 94 I CA -0.382 60.587 61.300 -0.550 0.000 1.302 94 I CB 1.000 38.812 38.000 -0.314 0.000 1.401 94 I HN 0.302 nan 8.210 nan 0.000 0.485 95 H N 4.489 123.536 119.070 -0.039 0.000 2.827 95 H HA 0.517 5.073 4.556 -0.000 0.000 0.269 95 H C 0.280 175.579 175.328 -0.047 0.000 1.031 95 H CA 0.027 56.062 56.048 -0.021 0.000 1.202 95 H CB 1.293 31.057 29.762 0.003 0.000 1.511 95 H HN 0.620 nan 8.280 nan 0.000 0.517 96 A N 0.757 123.569 122.820 -0.013 0.000 2.520 96 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 96 A C -1.103 176.300 177.584 -0.302 0.000 1.051 96 A CA -0.179 51.766 52.037 -0.153 0.000 0.690 96 A CB 1.533 20.447 19.000 -0.144 0.000 1.281 96 A HN 0.204 nan 8.150 nan 0.000 0.402 97 A N 1.772 124.356 122.820 -0.394 0.000 2.371 97 A HA 0.794 5.114 4.320 -0.000 0.000 0.311 97 A C -1.129 176.125 177.584 -0.549 0.000 1.068 97 A CA -0.545 51.263 52.037 -0.381 0.000 0.744 97 A CB 0.915 19.844 19.000 -0.118 0.000 1.239 97 A HN 0.836 nan 8.150 nan 0.000 0.435 98 H N 1.638 120.643 119.070 -0.107 0.000 2.708 98 H HA 0.464 5.020 4.556 -0.000 0.000 0.320 98 H C -1.240 174.026 175.328 -0.104 0.000 0.991 98 H CA -0.392 55.603 56.048 -0.088 0.000 1.243 98 H CB 1.514 31.224 29.762 -0.085 0.000 1.446 98 H HN 0.333 nan 8.280 nan 0.000 0.502 99 V N 4.271 124.186 119.914 0.001 0.000 2.409 99 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 99 V C 0.367 176.442 176.094 -0.032 0.000 1.020 99 V CA -0.851 61.425 62.300 -0.041 0.000 0.848 99 V CB 1.842 33.619 31.823 -0.076 0.000 0.990 99 V HN 0.692 nan 8.190 nan 0.000 0.430 100 N N 5.032 123.712 118.700 -0.032 0.000 2.342 100 N HA 0.636 5.376 4.740 -0.000 0.000 0.293 100 N C -1.488 174.005 175.510 -0.028 0.000 1.026 100 N CA -0.405 52.624 53.050 -0.035 0.000 0.857 100 N CB 1.879 40.344 38.487 -0.036 0.000 1.256 100 N HN 0.607 nan 8.380 nan 0.000 0.484 101 I N 2.505 123.053 120.570 -0.037 0.000 2.498 101 I HA 0.314 4.483 4.170 -0.000 0.000 0.290 101 I C -0.565 175.507 176.117 -0.075 0.000 1.032 101 I CA -0.964 60.321 61.300 -0.025 0.000 1.073 101 I CB 2.296 40.303 38.000 0.012 0.000 1.251 101 I HN 0.102 nan 8.210 nan 0.000 0.426 102 V N 4.911 124.760 119.914 -0.108 0.000 2.417 102 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 102 V C -0.380 175.496 176.094 -0.364 0.000 1.024 102 V CA -0.506 61.664 62.300 -0.217 0.000 0.861 102 V CB 1.598 33.289 31.823 -0.220 0.000 0.985 102 V HN 0.806 nan 8.190 nan 0.000 0.436 103 C N 5.202 124.299 119.300 -0.339 0.000 2.295 103 C HA 0.543 5.003 4.460 -0.000 0.000 0.331 103 C C 0.179 174.926 174.990 -0.405 0.000 1.280 103 C CA -0.800 58.029 59.018 -0.316 0.000 1.746 103 C CB -0.329 27.299 27.740 -0.187 0.000 2.328 103 C HN 0.790 nan 8.230 nan 0.000 0.521 104 H N 1.685 120.700 119.070 -0.092 0.000 2.467 104 H HA 0.346 4.902 4.556 -0.000 0.000 0.331 104 H C 0.043 175.221 175.328 -0.250 0.000 1.120 104 H CA -0.209 55.726 56.048 -0.188 0.000 1.270 104 H CB 0.956 30.567 29.762 -0.252 0.000 1.466 104 H HN 0.529 nan 8.280 nan 0.000 0.504 105 R N 1.944 122.348 120.500 -0.160 0.000 2.316 105 R HA 0.071 4.411 4.340 -0.000 0.000 0.314 105 R C -0.652 175.485 176.300 -0.270 0.000 1.069 105 R CA 0.197 56.214 56.100 -0.138 0.000 0.959 105 R CB 0.542 30.814 30.300 -0.047 0.000 0.987 105 R HN 0.536 nan 8.270 nan 0.000 0.446 106 W N 2.274 123.583 121.300 0.015 0.000 2.453 106 W HA 0.214 4.874 4.660 -0.000 0.000 0.310 106 W C -0.437 176.150 176.519 0.114 0.000 1.000 106 W CA -0.709 56.649 57.345 0.022 0.000 1.367 106 W CB 2.064 31.422 29.460 -0.171 0.000 1.269 106 W HN 0.366 nan 8.180 nan 0.000 0.418 107 T N 3.529 118.352 114.554 0.447 0.000 2.799 107 T HA 0.275 4.625 4.350 -0.000 0.000 0.286 107 T C 0.169 175.098 174.700 0.381 0.000 0.973 107 T CA -0.684 61.617 62.100 0.335 0.000 1.035 107 T CB 0.969 69.963 68.868 0.211 0.000 0.932 107 T HN 0.271 nan 8.240 nan 0.000 0.469 108 R N 3.463 124.147 120.500 0.308 0.000 2.570 108 R HA 0.179 4.519 4.340 -0.000 0.000 0.277 108 R C 0.165 176.464 176.300 -0.003 0.000 1.039 108 R CA -0.072 56.066 56.100 0.063 0.000 1.065 108 R CB 0.271 30.589 30.300 0.030 0.000 0.964 108 R HN 0.617 nan 8.270 nan 0.000 0.428 109 M N 3.247 122.780 119.600 -0.112 0.000 2.238 109 M HA 0.033 4.512 4.480 -0.000 0.000 0.347 109 M C -0.463 175.815 176.300 -0.037 0.000 1.173 109 M CA 0.431 55.694 55.300 -0.061 0.000 1.147 109 M CB 0.802 33.326 32.600 -0.127 0.000 1.547 109 M HN 0.472 nan 8.290 nan 0.000 0.455 110 D N 4.165 124.560 120.400 -0.009 0.000 2.280 110 D HA 0.380 5.020 4.640 -0.000 0.000 0.236 110 D C -0.593 175.705 176.300 -0.004 0.000 1.082 110 D CA -0.081 53.919 54.000 -0.000 0.000 0.834 110 D CB 1.379 42.184 40.800 0.009 0.000 1.100 110 D HN 0.279 nan 8.370 nan 0.000 0.486 111 I N 2.036 122.609 120.570 0.005 0.000 2.389 111 I HA 0.102 4.272 4.170 -0.000 0.000 0.288 111 I C 0.242 176.364 176.117 0.008 0.000 0.999 111 I CA -0.463 60.840 61.300 0.004 0.000 1.129 111 I CB 1.385 39.395 38.000 0.018 0.000 1.288 111 I HN 0.313 nan 8.210 nan 0.000 0.444 112 D N 5.179 125.581 120.400 0.003 0.000 2.708 112 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 112 D C 1.286 177.587 176.300 0.002 0.000 1.146 112 D CA 1.432 55.433 54.000 0.003 0.000 0.662 112 D CB -0.901 39.901 40.800 0.002 0.000 1.059 112 D HN 1.143 nan 8.370 nan 0.000 0.428 113 G N -0.110 108.692 108.800 0.003 0.000 2.175 113 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.265 113 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.265 113 G C 0.236 175.136 174.900 -0.000 0.000 0.979 113 G CA 1.131 46.232 45.100 0.003 0.000 0.663 113 G HN 0.701 nan 8.290 nan 0.000 0.533 114 K N -0.231 120.166 120.400 -0.004 0.000 2.259 114 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 114 K C -3.265 173.325 176.600 -0.017 0.000 0.936 114 K CA -2.527 53.751 56.287 -0.014 0.000 0.810 114 K CB 2.923 35.407 32.500 -0.026 0.000 1.143 114 K HN -0.028 nan 8.250 nan 0.000 0.427 115 P HA -0.011 nan 4.420 nan 0.000 0.271 115 P C -0.825 176.431 177.300 -0.072 0.000 1.220 115 P CA 0.096 63.177 63.100 -0.032 0.000 0.768 115 P CB 0.315 32.000 31.700 -0.025 0.000 0.848 116 H N 6.168 125.129 119.070 -0.182 0.000 2.610 116 H HA 0.119 4.675 4.556 -0.000 0.000 0.336 116 H C -1.328 173.813 175.328 -0.312 0.000 1.087 116 H CA -1.760 54.132 56.048 -0.259 0.000 1.405 116 H CB 1.207 30.781 29.762 -0.314 0.000 1.460 116 H HN 0.269 nan 8.280 nan 0.000 0.538 117 P HA -0.113 nan 4.420 nan 0.000 0.220 117 P C 0.355 177.591 177.300 -0.105 0.000 1.148 117 P CA 1.518 64.437 63.100 -0.301 0.000 0.803 117 P CB 0.240 31.767 31.700 -0.289 0.000 0.782 118 H N -4.123 114.952 119.070 0.010 0.000 3.192 118 H HA 0.481 5.037 4.556 -0.000 0.000 0.247 118 H C -0.789 174.438 175.328 -0.169 0.000 1.203 118 H CA -0.350 55.704 56.048 0.009 0.000 0.973 118 H CB -0.074 29.757 29.762 0.116 0.000 2.500 118 H HN -0.149 nan 8.280 nan 0.000 0.678 119 S N 0.734 116.109 115.700 -0.541 0.000 2.526 119 S HA 0.693 5.163 4.470 -0.000 0.000 0.293 119 S C -1.531 172.565 174.600 -0.840 0.000 1.092 119 S CA -0.400 57.484 58.200 -0.526 0.000 0.980 119 S CB 1.167 64.037 63.200 -0.551 0.000 1.048 119 S HN 0.281 nan 8.310 nan 0.000 0.483 120 F N 2.518 122.447 119.950 -0.036 0.000 2.613 120 F HA 0.647 5.174 4.527 -0.000 0.000 0.310 120 F C -0.253 175.660 175.800 0.189 0.000 1.085 120 F CA -0.837 57.202 58.000 0.064 0.000 0.945 120 F CB 1.647 40.654 39.000 0.011 0.000 1.298 120 F HN 0.482 nan 8.300 nan 0.000 0.455 121 I N 1.546 122.408 120.570 0.486 0.000 2.608 121 I HA 0.556 4.726 4.170 -0.000 0.000 0.295 121 I C -0.847 175.520 176.117 0.417 0.000 1.049 121 I CA -1.060 60.485 61.300 0.408 0.000 1.063 121 I CB 1.722 39.844 38.000 0.203 0.000 1.248 121 I HN 0.648 nan 8.210 nan 0.000 0.424 122 R N 5.583 126.237 120.500 0.257 0.000 2.308 122 R HA 0.185 4.525 4.340 -0.000 0.000 0.325 122 R C -0.945 175.362 176.300 0.011 0.000 1.161 122 R CA -0.405 55.662 56.100 -0.055 0.000 1.022 122 R CB -0.072 30.040 30.300 -0.314 0.000 1.091 122 R HN 0.524 nan 8.270 nan 0.000 0.497 123 D N 3.771 124.196 120.400 0.041 0.000 2.517 123 D HA 0.177 4.817 4.640 -0.000 0.000 0.220 123 D C -0.910 175.404 176.300 0.022 0.000 1.158 123 D CA 0.147 54.174 54.000 0.045 0.000 0.992 123 D CB -0.014 40.830 40.800 0.073 0.000 1.058 123 D HN 0.657 nan 8.370 nan 0.000 0.516 124 S N 1.809 117.510 115.700 0.002 0.000 3.386 124 S HA -0.152 4.318 4.470 -0.000 0.000 0.810 124 S C 0.093 174.683 174.600 -0.016 0.000 1.062 124 S CA -0.456 57.745 58.200 0.000 0.000 1.151 124 S CB -0.521 62.690 63.200 0.017 0.000 0.758 124 S HN 0.339 nan 8.310 nan 0.000 0.308 125 E N 0.874 121.069 120.200 -0.009 0.000 2.437 125 E HA 0.166 4.516 4.350 -0.000 0.000 0.189 125 E C 0.833 177.440 176.600 0.012 0.000 1.054 125 E CA 0.301 56.697 56.400 -0.007 0.000 0.874 125 E CB 0.034 29.730 29.700 -0.006 0.000 1.011 125 E HN 0.688 nan 8.360 nan 0.000 0.474 126 E N 1.790 122.005 120.200 0.024 0.000 2.452 126 E HA -0.064 4.286 4.350 -0.000 0.000 0.261 126 E C -0.319 176.311 176.600 0.050 0.000 0.987 126 E CA 0.425 56.855 56.400 0.049 0.000 0.926 126 E CB 0.497 30.246 29.700 0.081 0.000 0.934 126 E HN -0.268 nan 8.360 nan 0.000 0.452 127 K N 3.358 123.787 120.400 0.048 0.000 2.340 127 K HA 0.396 4.716 4.320 -0.000 0.000 0.244 127 K C -0.540 176.098 176.600 0.063 0.000 0.973 127 K CA -0.815 55.473 56.287 0.000 0.000 0.828 127 K CB 1.783 34.250 32.500 -0.055 0.000 1.226 127 K HN 0.506 nan 8.250 nan 0.000 0.437 128 R N 2.026 122.520 120.500 -0.010 0.000 2.437 128 R HA 0.353 4.693 4.340 -0.000 0.000 0.310 128 R C -0.872 175.375 176.300 -0.088 0.000 0.955 128 R CA -0.369 55.732 56.100 0.001 0.000 0.851 128 R CB 0.704 30.878 30.300 -0.210 0.000 1.161 128 R HN 0.602 nan 8.270 nan 0.000 0.446 129 N N 2.803 121.455 118.700 -0.080 0.000 2.328 129 N HA 0.431 5.171 4.740 -0.000 0.000 0.299 129 N C -1.131 174.299 175.510 -0.134 0.000 1.179 129 N CA -0.628 52.353 53.050 -0.114 0.000 0.793 129 N CB 2.459 40.879 38.487 -0.111 0.000 1.366 129 N HN 0.395 nan 8.380 nan 0.000 0.493 130 V N -1.394 118.450 119.914 -0.117 0.000 2.925 130 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 130 V C -0.991 175.048 176.094 -0.091 0.000 1.104 130 V CA -0.793 61.436 62.300 -0.118 0.000 0.954 130 V CB 1.954 33.705 31.823 -0.121 0.000 1.022 130 V HN 0.616 nan 8.190 nan 0.000 0.427 131 Q N 2.506 122.258 119.800 -0.080 0.000 2.333 131 Q HA 0.741 5.081 4.340 -0.000 0.000 0.268 131 Q C -1.628 174.358 176.000 -0.023 0.000 1.007 131 Q CA -0.438 55.336 55.803 -0.048 0.000 0.810 131 Q CB 1.936 30.646 28.738 -0.046 0.000 1.264 131 Q HN 0.889 nan 8.270 nan 0.000 0.452 132 V N 4.392 124.295 119.914 -0.017 0.000 2.444 132 V HA 0.484 4.604 4.120 -0.000 0.000 0.294 132 V C -0.942 175.164 176.094 0.020 0.000 1.022 132 V CA -0.801 61.493 62.300 -0.009 0.000 0.850 132 V CB 1.952 33.740 31.823 -0.058 0.000 0.992 132 V HN 0.786 nan 8.190 nan 0.000 0.426 133 D N 3.844 124.273 120.400 0.049 0.000 2.381 133 D HA 0.423 5.062 4.640 -0.000 0.000 0.235 133 D C -0.715 175.581 176.300 -0.007 0.000 1.068 133 D CA -0.145 53.891 54.000 0.059 0.000 0.832 133 D CB 2.574 43.474 40.800 0.166 0.000 1.101 133 D HN 0.252 nan 8.370 nan 0.000 0.515 134 V N 2.852 122.714 119.914 -0.088 0.000 2.347 134 V HA 0.305 4.425 4.120 -0.000 0.000 0.280 134 V C 0.148 176.197 176.094 -0.076 0.000 1.021 134 V CA -0.649 61.618 62.300 -0.054 0.000 0.847 134 V CB 1.765 33.561 31.823 -0.045 0.000 0.990 134 V HN 0.252 nan 8.190 nan 0.000 0.444 135 V N 4.102 124.003 119.914 -0.022 0.000 2.444 135 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 135 V C 0.192 176.296 176.094 0.016 0.000 1.022 135 V CA -0.824 61.472 62.300 -0.007 0.000 0.850 135 V CB 1.829 33.662 31.823 0.016 0.000 0.992 135 V HN 0.936 nan 8.190 nan 0.000 0.426 136 E N 2.952 123.173 120.200 0.034 0.000 2.493 136 E HA 0.295 4.645 4.350 -0.000 0.000 0.255 136 E C 1.322 177.931 176.600 0.014 0.000 0.999 136 E CA 1.265 57.689 56.400 0.040 0.000 0.934 136 E CB 0.339 30.095 29.700 0.093 0.000 0.940 136 E HN 1.080 nan 8.360 nan 0.000 0.473 137 G N 4.504 113.312 108.800 0.013 0.000 2.234 137 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 137 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 137 G C 0.663 175.571 174.900 0.013 0.000 0.987 137 G CA 0.441 45.545 45.100 0.007 0.000 0.625 137 G HN 0.529 nan 8.290 nan 0.000 0.532 138 K N 0.533 120.944 120.400 0.019 0.000 2.469 138 K HA 0.493 4.813 4.320 -0.000 0.000 0.204 138 K C 1.382 178.003 176.600 0.035 0.000 1.047 138 K CA 0.758 57.059 56.287 0.024 0.000 1.072 138 K CB 0.641 33.154 32.500 0.021 0.000 0.863 138 K HN 1.634 nan 8.250 nan 0.000 0.530 139 G N 1.877 110.702 108.800 0.042 0.000 2.525 139 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 139 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 139 G C -0.602 174.342 174.900 0.073 0.000 1.238 139 G CA -0.499 44.642 45.100 0.067 0.000 0.926 139 G HN 0.148 nan 8.290 nan 0.000 0.574 140 I N 1.202 121.842 120.570 0.118 0.000 2.468 140 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 140 I C -1.293 174.915 176.117 0.152 0.000 1.039 140 I CA -0.689 60.690 61.300 0.132 0.000 1.074 140 I CB 2.012 40.112 38.000 0.166 0.000 1.228 140 I HN 0.320 nan 8.210 nan 0.000 0.436 141 D N 7.722 128.182 120.400 0.100 0.000 2.256 141 D HA 0.573 5.213 4.640 -0.000 0.000 0.240 141 D C -0.409 175.960 176.300 0.115 0.000 1.062 141 D CA -0.051 54.003 54.000 0.090 0.000 0.832 141 D CB 2.610 43.445 40.800 0.059 0.000 1.135 141 D HN 0.306 nan 8.370 nan 0.000 0.484 142 I N 1.939 122.614 120.570 0.175 0.000 2.466 142 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 142 I C 0.003 176.273 176.117 0.254 0.000 1.026 142 I CA -0.707 60.707 61.300 0.191 0.000 1.078 142 I CB 1.767 39.889 38.000 0.204 0.000 1.249 142 I HN -0.103 nan 8.210 nan 0.000 0.429 143 K N 4.552 125.009 120.400 0.095 0.000 2.307 143 K HA 0.563 4.883 4.320 -0.000 0.000 0.263 143 K C -0.847 175.673 176.600 -0.134 0.000 0.973 143 K CA -0.466 55.815 56.287 -0.011 0.000 0.846 143 K CB 2.144 34.603 32.500 -0.069 0.000 1.100 143 K HN 0.488 nan 8.250 nan 0.000 0.438 144 S N 1.027 116.516 115.700 -0.352 0.000 2.593 144 S HA 0.565 5.035 4.470 -0.000 0.000 0.297 144 S C -0.603 173.298 174.600 -1.165 0.000 1.112 144 S CA -0.783 57.049 58.200 -0.614 0.000 1.043 144 S CB 1.509 64.398 63.200 -0.518 0.000 1.054 144 S HN 0.708 nan 8.310 nan 0.000 0.516 145 S N 0.888 116.108 115.700 -0.801 0.000 2.596 145 S HA 0.772 5.242 4.470 -0.000 0.000 0.270 145 S C -1.372 173.135 174.600 -0.155 0.000 1.155 145 S CA -1.063 56.740 58.200 -0.662 0.000 0.827 145 S CB 0.662 63.654 63.200 -0.346 0.000 1.130 145 S HN 0.640 nan 8.310 nan 0.000 0.467 146 L N -0.445 120.823 121.223 0.076 0.000 2.342 146 L HA 1.033 5.372 4.340 -0.000 0.000 0.271 146 L C -0.344 176.573 176.870 0.079 0.000 1.008 146 L CA -0.554 54.413 54.840 0.212 0.000 0.818 146 L CB 1.789 44.069 42.059 0.369 0.000 1.296 146 L HN 1.058 nan 8.230 nan 0.000 0.427 147 S N -0.773 114.969 115.700 0.069 0.000 2.607 147 S HA 0.785 5.255 4.470 -0.000 0.000 0.273 147 S C 0.373 174.990 174.600 0.028 0.000 1.148 147 S CA -0.260 57.955 58.200 0.025 0.000 0.833 147 S CB 1.129 64.326 63.200 -0.006 0.000 1.130 147 S HN 2.260 nan 8.310 nan 0.000 0.470 148 G N -0.199 108.607 108.800 0.010 0.000 2.160 148 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.251 148 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.251 148 G C -0.318 174.585 174.900 0.004 0.000 1.008 148 G CA 0.290 45.392 45.100 0.005 0.000 0.724 148 G HN 1.378 nan 8.290 nan 0.000 0.514 149 L N 2.118 123.340 121.223 -0.001 0.000 2.282 149 L HA 0.683 5.023 4.340 -0.000 0.000 0.287 149 L C 0.280 177.108 176.870 -0.071 0.000 1.075 149 L CA -0.212 54.614 54.840 -0.023 0.000 0.839 149 L CB 0.809 42.859 42.059 -0.015 0.000 1.219 149 L HN 0.070 nan 8.230 nan 0.000 0.434 150 T N 5.528 120.041 114.554 -0.069 0.000 2.749 150 T HA 0.651 5.001 4.350 -0.000 0.000 0.287 150 T C -0.346 174.277 174.700 -0.128 0.000 0.970 150 T CA -0.313 61.735 62.100 -0.087 0.000 0.980 150 T CB 1.037 69.879 68.868 -0.043 0.000 0.924 150 T HN 0.520 nan 8.240 nan 0.000 0.456 151 V N 2.185 121.968 119.914 -0.218 0.000 3.102 151 V HA 0.919 5.039 4.120 -0.000 0.000 0.312 151 V C -1.135 174.847 176.094 -0.188 0.000 1.135 151 V CA -1.220 60.904 62.300 -0.293 0.000 1.022 151 V CB 2.158 33.564 31.823 -0.694 0.000 1.056 151 V HN 0.813 nan 8.190 nan 0.000 0.436 152 L N 1.937 123.156 121.223 -0.006 0.000 2.513 152 L HA 0.730 5.070 4.340 -0.000 0.000 0.261 152 L C -0.973 176.037 176.870 0.233 0.000 0.945 152 L CA -0.503 54.396 54.840 0.099 0.000 0.848 152 L CB 2.051 44.067 42.059 -0.073 0.000 1.334 152 L HN 1.067 nan 8.230 nan 0.000 0.407 153 K N 1.346 121.867 120.400 0.202 0.000 2.316 153 K HA 0.519 4.839 4.320 -0.000 0.000 0.251 153 K C -0.143 176.394 176.600 -0.104 0.000 0.934 153 K CA -0.222 56.066 56.287 0.001 0.000 0.802 153 K CB 1.970 34.353 32.500 -0.195 0.000 1.171 153 K HN 0.541 nan 8.250 nan 0.000 0.426 154 S N 0.720 116.355 115.700 -0.109 0.000 2.548 154 S HA 0.035 4.505 4.470 -0.000 0.000 0.215 154 S C 0.590 175.128 174.600 -0.103 0.000 0.976 154 S CA 0.246 58.358 58.200 -0.147 0.000 0.908 154 S CB 0.059 63.189 63.200 -0.116 0.000 0.781 154 S HN 0.786 nan 8.310 nan 0.000 0.519 155 T N 0.455 114.965 114.554 -0.075 0.000 2.661 155 T HA 0.431 4.781 4.350 -0.000 0.000 0.305 155 T C -1.496 173.175 174.700 -0.048 0.000 1.441 155 T CA -0.382 61.700 62.100 -0.031 0.000 0.999 155 T CB 0.404 69.272 68.868 -0.000 0.000 1.650 155 T HN 0.023 nan 8.240 nan 0.000 0.489 156 N N 0.291 118.986 118.700 -0.008 0.000 2.754 156 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 156 N C -1.047 174.432 175.510 -0.051 0.000 1.093 156 N CA 1.416 54.454 53.050 -0.020 0.000 0.699 156 N CB -1.255 37.200 38.487 -0.053 0.000 1.016 156 N HN 0.658 nan 8.380 nan 0.000 0.552 157 S N -0.569 115.124 115.700 -0.011 0.000 2.547 157 S HA 0.687 5.157 4.470 -0.000 0.000 0.281 157 S C -0.936 173.711 174.600 0.078 0.000 1.118 157 S CA -0.583 57.615 58.200 -0.003 0.000 0.947 157 S CB 1.450 64.628 63.200 -0.038 0.000 1.053 157 S HN 0.201 nan 8.310 nan 0.000 0.482 158 Q N 1.827 121.683 119.800 0.094 0.000 2.484 158 Q HA 0.644 4.984 4.340 -0.000 0.000 0.285 158 Q C -1.905 174.187 176.000 0.154 0.000 1.097 158 Q CA -0.825 55.058 55.803 0.134 0.000 0.802 158 Q CB 2.473 31.320 28.738 0.180 0.000 1.444 158 Q HN 0.628 nan 8.270 nan 0.000 0.429 159 F N 2.898 122.798 119.950 -0.084 0.000 3.287 159 F HA 0.403 4.930 4.527 0.000 0.000 0.379 159 F C -1.985 173.823 175.800 0.013 0.000 1.268 159 F CA -0.411 57.526 58.000 -0.105 0.000 1.220 159 F CB 0.844 39.813 39.000 -0.051 0.000 1.687 159 F HN 0.601 nan 8.300 nan 0.000 0.648 160 W N 2.882 123.849 121.300 -0.554 0.000 3.047 160 W HA 0.648 5.307 4.660 -0.001 0.000 0.341 160 W C 0.395 176.588 176.519 -0.543 0.000 1.225 160 W CA -1.387 55.570 57.345 -0.647 0.000 1.150 160 W CB 1.120 29.967 29.460 -1.021 0.000 1.470 160 W HN 1.109 nan 8.180 nan 0.000 0.578 161 G N 0.878 109.542 108.800 -0.227 0.000 2.143 161 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 161 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 161 G C -0.307 174.400 174.900 -0.322 0.000 0.991 161 G CA 0.337 45.317 45.100 -0.199 0.000 0.689 161 G HN 0.861 nan 8.290 nan 0.000 0.522 162 F N -0.856 118.886 119.950 -0.348 0.000 2.403 162 F HA 0.725 5.252 4.527 0.000 0.000 0.320 162 F C 0.895 176.639 175.800 -0.093 0.000 1.176 162 F CA -1.821 56.029 58.000 -0.251 0.000 1.206 162 F CB 0.514 39.331 39.000 -0.305 0.000 1.235 162 F HN 0.130 nan 8.300 nan 0.000 0.565 163 L N 2.475 123.802 121.223 0.173 0.000 2.540 163 L HA 0.239 4.579 4.340 -0.000 0.000 0.276 163 L C -0.392 176.574 176.870 0.160 0.000 1.212 163 L CA 0.167 55.074 54.840 0.112 0.000 0.893 163 L CB 0.177 42.306 42.059 0.117 0.000 1.138 163 L HN 0.725 nan 8.230 nan 0.000 0.491 164 R N 4.225 124.764 120.500 0.065 0.000 2.476 164 R HA 0.433 4.773 4.340 -0.000 0.000 0.305 164 R C -1.341 175.007 176.300 0.080 0.000 0.965 164 R CA -0.782 55.365 56.100 0.080 0.000 0.867 164 R CB 1.558 31.853 30.300 -0.010 0.000 1.176 164 R HN 0.748 nan 8.270 nan 0.000 0.447 165 D N 0.465 120.934 120.400 0.115 0.000 2.958 165 D HA -0.034 4.606 4.640 -0.000 0.000 0.306 165 D C 0.562 176.906 176.300 0.073 0.000 1.226 165 D CA -0.671 53.390 54.000 0.102 0.000 1.032 165 D CB 0.112 41.004 40.800 0.152 0.000 1.400 165 D HN 0.375 nan 8.370 nan 0.000 0.587 166 E N -0.498 119.708 120.200 0.010 0.000 2.516 166 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 166 E C 0.490 176.910 176.600 -0.298 0.000 1.069 166 E CA 0.739 57.045 56.400 -0.157 0.000 0.876 166 E CB -0.494 29.059 29.700 -0.246 0.000 0.843 166 E HN 0.565 nan 8.360 nan 0.000 0.530 167 Y N 1.252 121.575 120.300 0.039 0.000 2.457 167 Y HA 0.189 4.738 4.550 -0.000 0.000 0.263 167 Y C 0.601 176.532 175.900 0.051 0.000 1.164 167 Y CA 0.182 58.306 58.100 0.040 0.000 1.274 167 Y CB 0.733 39.216 38.460 0.038 0.000 1.097 167 Y HN -0.148 nan 8.280 nan 0.000 0.523 168 T N 0.067 114.720 114.554 0.164 0.000 2.767 168 T HA 0.221 4.571 4.350 -0.000 0.000 0.288 168 T C 1.077 175.848 174.700 0.118 0.000 0.963 168 T CA -0.047 62.152 62.100 0.166 0.000 1.019 168 T CB 1.297 70.290 68.868 0.208 0.000 0.923 168 T HN 0.344 nan 8.240 nan 0.000 0.468 169 T N 0.336 114.955 114.554 0.109 0.000 2.958 169 T HA 0.221 4.571 4.350 -0.000 0.000 0.256 169 T C 0.566 175.323 174.700 0.094 0.000 0.983 169 T CA -0.449 61.697 62.100 0.077 0.000 0.924 169 T CB -0.095 68.795 68.868 0.037 0.000 1.136 169 T HN 0.313 nan 8.240 nan 0.000 0.506 170 L N 3.231 124.534 121.223 0.132 0.000 2.513 170 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 170 L C 0.006 177.047 176.870 0.284 0.000 1.187 170 L CA 0.018 54.944 54.840 0.143 0.000 0.895 170 L CB 0.159 42.254 42.059 0.061 0.000 1.147 170 L HN 0.080 nan 8.230 nan 0.000 0.483 171 K N 4.916 125.437 120.400 0.201 0.000 2.270 171 K HA 0.186 4.506 4.320 -0.000 0.000 0.276 171 K C -0.188 176.591 176.600 0.299 0.000 1.023 171 K CA -0.474 55.940 56.287 0.212 0.000 0.955 171 K CB 0.619 33.204 32.500 0.141 0.000 0.975 171 K HN 0.626 nan 8.250 nan 0.000 0.471 172 E N 1.021 121.347 120.200 0.210 0.000 2.415 172 E HA -0.003 4.347 4.350 -0.000 0.000 0.262 172 E C -0.185 176.442 176.600 0.044 0.000 1.038 172 E CA 0.476 56.922 56.400 0.077 0.000 0.921 172 E CB 0.942 30.538 29.700 -0.173 0.000 0.950 172 E HN 0.352 nan 8.360 nan 0.000 0.438 173 T N 1.693 116.186 114.554 -0.101 0.000 2.916 173 T HA 0.266 4.616 4.350 -0.000 0.000 0.305 173 T C -0.813 173.837 174.700 -0.083 0.000 1.119 173 T CA -0.647 61.494 62.100 0.068 0.000 1.008 173 T CB 0.634 69.623 68.868 0.201 0.000 1.129 173 T HN 0.558 nan 8.240 nan 0.000 0.480 174 W N 2.061 123.485 121.300 0.206 0.000 3.005 174 W HA 0.305 4.965 4.660 -0.000 0.000 0.374 174 W C 0.023 176.639 176.519 0.162 0.000 1.076 174 W CA -0.318 57.147 57.345 0.200 0.000 1.794 174 W CB 0.626 30.122 29.460 0.059 0.000 1.113 174 W HN 0.594 nan 8.180 nan 0.000 0.584 175 D N 0.895 121.478 120.400 0.305 0.000 2.419 175 D HA 0.154 4.794 4.640 -0.000 0.000 0.219 175 D C -0.588 175.827 176.300 0.192 0.000 1.349 175 D CA -0.022 54.108 54.000 0.216 0.000 0.964 175 D CB 0.957 41.879 40.800 0.204 0.000 1.463 175 D HN 0.049 nan 8.370 nan 0.000 0.573 176 R N 2.089 122.673 120.500 0.139 0.000 2.817 176 R HA 0.687 5.027 4.340 -0.000 0.000 0.268 176 R C -0.635 175.678 176.300 0.022 0.000 1.027 176 R CA -0.968 55.207 56.100 0.125 0.000 0.928 176 R CB 0.913 31.308 30.300 0.159 0.000 1.228 176 R HN 0.154 nan 8.270 nan 0.000 0.469 177 I N 1.378 121.921 120.570 -0.046 0.000 2.519 177 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 177 I C -0.533 175.550 176.117 -0.057 0.000 1.047 177 I CA -0.729 60.475 61.300 -0.160 0.000 1.381 177 I CB 1.250 39.013 38.000 -0.395 0.000 1.417 177 I HN 0.401 nan 8.210 nan 0.000 0.540 178 L N 6.305 127.492 121.223 -0.060 0.000 2.376 178 L HA 0.609 4.949 4.340 -0.000 0.000 0.275 178 L C -0.674 176.271 176.870 0.125 0.000 0.987 178 L CA 0.253 55.114 54.840 0.035 0.000 0.828 178 L CB 1.701 43.769 42.059 0.014 0.000 1.249 178 L HN 0.568 nan 8.230 nan 0.000 0.409 179 S N 3.097 118.859 115.700 0.103 0.000 2.540 179 S HA 0.883 5.353 4.470 -0.000 0.000 0.275 179 S C -0.963 173.661 174.600 0.040 0.000 1.123 179 S CA -0.140 58.109 58.200 0.083 0.000 0.907 179 S CB 1.595 64.832 63.200 0.060 0.000 1.081 179 S HN 0.933 nan 8.310 nan 0.000 0.476 180 T N 1.795 116.325 114.554 -0.040 0.000 2.821 180 T HA 0.488 4.838 4.350 -0.000 0.000 0.306 180 T C -2.410 172.233 174.700 -0.094 0.000 1.313 180 T CA -0.610 61.453 62.100 -0.062 0.000 1.012 180 T CB 1.458 70.299 68.868 -0.045 0.000 1.298 180 T HN 0.594 nan 8.240 nan 0.000 0.502 181 D N 2.165 122.529 120.400 -0.061 0.000 2.381 181 D HA 0.442 5.082 4.640 -0.000 0.000 0.235 181 D C -0.231 176.051 176.300 -0.030 0.000 1.068 181 D CA -0.142 53.827 54.000 -0.052 0.000 0.832 181 D CB 1.804 42.585 40.800 -0.033 0.000 1.101 181 D HN 0.304 nan 8.370 nan 0.000 0.515 182 V N 2.547 122.443 119.914 -0.030 0.000 2.488 182 V HA 0.127 4.247 4.120 -0.000 0.000 0.277 182 V C 0.346 176.460 176.094 0.033 0.000 1.046 182 V CA -0.147 62.171 62.300 0.030 0.000 0.986 182 V CB 1.416 33.265 31.823 0.043 0.000 0.989 182 V HN 0.439 nan 8.190 nan 0.000 0.475 183 D N 4.012 124.437 120.400 0.042 0.000 2.471 183 D HA 0.624 5.264 4.640 -0.000 0.000 0.245 183 D C -0.572 175.674 176.300 -0.090 0.000 1.116 183 D CA -0.171 53.823 54.000 -0.010 0.000 0.853 183 D CB 1.797 42.590 40.800 -0.012 0.000 1.123 183 D HN 0.688 nan 8.370 nan 0.000 0.540 184 A N 2.949 125.672 122.820 -0.162 0.000 2.356 184 A HA 0.704 5.024 4.320 -0.000 0.000 0.310 184 A C -0.485 176.990 177.584 -0.182 0.000 1.075 184 A CA -0.564 51.226 52.037 -0.413 0.000 0.746 184 A CB 1.556 20.238 19.000 -0.530 0.000 1.221 184 A HN 0.382 nan 8.150 nan 0.000 0.443 185 T N 2.285 116.720 114.554 -0.197 0.000 2.848 185 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 185 T C -1.018 173.651 174.700 -0.052 0.000 0.995 185 T CA -0.079 61.878 62.100 -0.238 0.000 0.970 185 T CB 0.641 69.387 68.868 -0.204 0.000 0.976 185 T HN 0.744 nan 8.240 nan 0.000 0.441 186 W N 2.154 123.363 121.300 -0.152 0.000 2.587 186 W HA 0.730 5.390 4.660 -0.000 0.000 0.324 186 W C -0.435 175.936 176.519 -0.248 0.000 1.040 186 W CA -1.155 56.046 57.345 -0.240 0.000 1.222 186 W CB 0.798 30.058 29.460 -0.333 0.000 1.381 186 W HN 0.533 nan 8.180 nan 0.000 0.483 187 Q N 3.064 122.795 119.800 -0.115 0.000 2.314 187 Q HA 0.331 4.671 4.340 -0.000 0.000 0.259 187 Q C -1.062 174.870 176.000 -0.113 0.000 0.951 187 Q CA -0.596 55.157 55.803 -0.084 0.000 0.909 187 Q CB 1.040 29.755 28.738 -0.038 0.000 1.236 187 Q HN 0.658 nan 8.270 nan 0.000 0.444 188 W N 3.478 124.810 121.300 0.053 0.000 2.184 188 W HA 0.203 4.863 4.660 0.000 0.000 0.338 188 W C 0.314 176.715 176.519 -0.197 0.000 1.257 188 W CA -0.407 56.936 57.345 -0.003 0.000 1.243 188 W CB 0.551 30.084 29.460 0.121 0.000 1.122 188 W HN 0.522 nan 8.180 nan 0.000 0.585 189 K N 2.573 122.947 120.400 -0.044 0.000 2.469 189 K HA -0.077 4.243 4.320 -0.000 0.000 0.274 189 K C 0.427 176.750 176.600 -0.463 0.000 0.983 189 K CA -0.418 55.753 56.287 -0.193 0.000 0.974 189 K CB 0.419 32.825 32.500 -0.157 0.000 0.913 189 K HN 0.516 nan 8.250 nan 0.000 0.493 190 N N 1.994 120.529 118.700 -0.275 0.000 2.412 190 N HA -0.047 4.693 4.740 -0.000 0.000 0.254 190 N C -1.226 174.100 175.510 -0.307 0.000 1.232 190 N CA 0.101 53.013 53.050 -0.231 0.000 0.880 190 N CB 0.183 38.627 38.487 -0.072 0.000 1.076 190 N HN 0.348 nan 8.380 nan 0.000 0.458 191 F N 0.703 120.708 119.950 0.092 0.000 2.450 191 F HA 0.188 4.715 4.527 -0.000 0.000 0.332 191 F C 1.786 177.624 175.800 0.063 0.000 1.093 191 F CA -0.837 57.216 58.000 0.089 0.000 1.003 191 F CB 1.664 40.723 39.000 0.097 0.000 1.151 191 F HN 0.528 nan 8.300 nan 0.000 0.474 192 S N 0.237 116.096 115.700 0.264 0.000 2.453 192 S HA 0.440 4.910 4.470 -0.000 0.000 0.231 192 S C 0.780 175.449 174.600 0.115 0.000 1.005 192 S CA 0.555 58.843 58.200 0.146 0.000 0.949 192 S CB -0.346 62.922 63.200 0.113 0.000 0.774 192 S HN 1.073 nan 8.310 nan 0.000 0.510 193 G N -0.287 108.589 108.800 0.126 0.000 2.317 193 G HA2 0.356 4.316 3.960 -0.000 0.000 0.293 193 G HA3 0.356 4.316 3.960 -0.000 0.000 0.293 193 G C -0.079 174.840 174.900 0.032 0.000 1.287 193 G CA -0.363 44.776 45.100 0.066 0.000 0.850 193 G HN 0.135 nan 8.290 nan 0.000 0.515 194 L N 0.167 121.388 121.223 -0.005 0.000 2.079 194 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 194 L C 3.063 179.902 176.870 -0.052 0.000 1.081 194 L CA 2.274 57.090 54.840 -0.039 0.000 0.752 194 L CB -0.134 41.900 42.059 -0.043 0.000 0.896 194 L HN 0.806 nan 8.230 nan 0.000 0.433 195 Q N -0.052 119.728 119.800 -0.034 0.000 2.096 195 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 195 Q C 2.060 178.021 176.000 -0.065 0.000 0.982 195 Q CA 2.061 57.837 55.803 -0.044 0.000 0.850 195 Q CB -0.015 28.708 28.738 -0.026 0.000 0.901 195 Q HN 0.492 nan 8.270 nan 0.000 0.422 196 E N -0.772 119.409 120.200 -0.031 0.000 2.072 196 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 196 E C 1.990 178.488 176.600 -0.170 0.000 0.985 196 E CA 1.192 57.580 56.400 -0.020 0.000 0.801 196 E CB 0.165 29.960 29.700 0.159 0.000 0.750 196 E HN 0.257 nan 8.360 nan 0.000 0.452 197 V N 1.230 120.982 119.914 -0.269 0.000 2.287 197 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 197 V C 2.429 178.409 176.094 -0.190 0.000 1.053 197 V CA 2.062 64.110 62.300 -0.421 0.000 1.027 197 V CB -0.551 31.091 31.823 -0.302 0.000 0.646 197 V HN 0.265 nan 8.190 nan 0.000 0.447 198 R N 0.701 121.118 120.500 -0.138 0.000 2.105 198 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 198 R C 2.586 178.796 176.300 -0.150 0.000 1.135 198 R CA 1.760 57.799 56.100 -0.102 0.000 0.967 198 R CB -0.571 29.679 30.300 -0.084 0.000 0.861 198 R HN 0.716 nan 8.270 nan 0.000 0.442 199 S N -0.041 115.520 115.700 -0.231 0.000 2.442 199 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 199 S C 1.314 175.626 174.600 -0.480 0.000 1.007 199 S CA 0.911 58.903 58.200 -0.346 0.000 0.965 199 S CB -0.156 62.797 63.200 -0.412 0.000 0.773 199 S HN 0.398 nan 8.310 nan 0.000 0.504 200 H N 0.052 118.963 119.070 -0.266 0.000 2.594 200 H HA 0.398 4.954 4.556 -0.000 0.000 0.279 200 H C 1.816 176.789 175.328 -0.592 0.000 1.042 200 H CA 0.094 55.891 56.048 -0.417 0.000 1.177 200 H CB 0.149 29.582 29.762 -0.548 0.000 1.524 200 H HN 0.251 nan 8.280 nan 0.000 0.537 201 V N 2.144 121.922 119.914 -0.228 0.000 2.277 201 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 201 V C -0.453 175.590 176.094 -0.086 0.000 1.067 201 V CA 2.193 64.459 62.300 -0.057 0.000 1.047 201 V CB -1.051 30.789 31.823 0.028 0.000 0.649 201 V HN 0.365 nan 8.190 nan 0.000 0.447 202 P HA -0.103 nan 4.420 nan 0.000 0.223 202 P C 1.387 178.667 177.300 -0.034 0.000 1.151 202 P CA 1.141 64.223 63.100 -0.030 0.000 0.787 202 P CB -0.083 31.604 31.700 -0.021 0.000 0.788 203 K N -1.694 118.602 120.400 -0.174 0.000 2.288 203 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 203 K C 1.587 178.210 176.600 0.039 0.000 1.048 203 K CA 0.939 57.169 56.287 -0.094 0.000 0.956 203 K CB -0.408 32.002 32.500 -0.150 0.000 0.746 203 K HN 0.127 nan 8.250 nan 0.000 0.461 204 F N 1.973 121.996 119.950 0.123 0.000 2.084 204 F HA -0.150 4.377 4.527 -0.000 0.000 0.296 204 F C 1.992 177.999 175.800 0.345 0.000 1.111 204 F CA 1.179 59.306 58.000 0.211 0.000 1.224 204 F CB -0.625 38.384 39.000 0.015 0.000 0.991 204 F HN -0.020 nan 8.300 nan 0.000 0.471 205 D N 0.053 120.695 120.400 0.404 0.000 2.144 205 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 205 D C 2.331 178.876 176.300 0.409 0.000 0.978 205 D CA 1.365 55.590 54.000 0.374 0.000 0.833 205 D CB -0.636 40.304 40.800 0.233 0.000 0.961 205 D HN 0.208 nan 8.370 nan 0.000 0.470 206 A N 0.182 123.172 122.820 0.282 0.000 1.933 206 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 206 A C 2.339 180.023 177.584 0.168 0.000 1.175 206 A CA 1.945 54.101 52.037 0.198 0.000 0.628 206 A CB -0.729 18.348 19.000 0.128 0.000 0.814 206 A HN 0.210 nan 8.150 nan 0.000 0.444 207 T N -1.963 112.738 114.554 0.244 0.000 2.851 207 T HA -0.122 4.228 4.350 -0.000 0.000 0.262 207 T C 1.454 176.092 174.700 -0.103 0.000 1.043 207 T CA 1.151 63.292 62.100 0.069 0.000 1.140 207 T CB -0.317 68.696 68.868 0.243 0.000 0.872 207 T HN 0.745 nan 8.240 nan 0.000 0.446 208 W N 2.487 123.857 121.300 0.116 0.000 2.318 208 W HA -0.178 4.482 4.660 0.000 0.000 0.313 208 W C 2.494 179.008 176.519 -0.009 0.000 1.221 208 W CA 1.533 58.972 57.345 0.157 0.000 1.266 208 W CB -0.587 29.119 29.460 0.410 0.000 1.150 208 W HN 0.222 nan 8.180 nan 0.000 0.496 209 A N -0.285 122.544 122.820 0.015 0.000 1.902 209 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 209 A C 1.919 179.302 177.584 -0.334 0.000 1.181 209 A CA 2.462 54.323 52.037 -0.292 0.000 0.623 209 A CB -1.400 17.636 19.000 0.061 0.000 0.818 209 A HN 0.351 nan 8.150 nan 0.000 0.443 210 T N 0.168 114.579 114.554 -0.240 0.000 2.708 210 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 210 T C 2.258 176.755 174.700 -0.338 0.000 1.037 210 T CA 1.568 63.522 62.100 -0.243 0.000 1.146 210 T CB -0.472 68.275 68.868 -0.203 0.000 0.865 210 T HN 0.602 nan 8.240 nan 0.000 0.435 211 A N 1.600 124.107 122.820 -0.521 0.000 1.883 211 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 211 A C 2.296 179.656 177.584 -0.374 0.000 1.186 211 A CA 1.948 53.648 52.037 -0.562 0.000 0.624 211 A CB -0.602 17.742 19.000 -1.093 0.000 0.822 211 A HN 0.410 nan 8.150 nan 0.000 0.444 212 R N -0.508 119.698 120.500 -0.490 0.000 2.066 212 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 212 R C 2.311 178.458 176.300 -0.255 0.000 1.131 212 R CA 1.697 57.551 56.100 -0.410 0.000 0.955 212 R CB -0.277 29.600 30.300 -0.706 0.000 0.851 212 R HN 0.755 nan 8.270 nan 0.000 0.432 213 E N -0.208 119.840 120.200 -0.253 0.000 2.077 213 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 213 E C 1.828 178.367 176.600 -0.102 0.000 0.989 213 E CA 1.434 57.743 56.400 -0.152 0.000 0.800 213 E CB 0.120 29.739 29.700 -0.135 0.000 0.746 213 E HN 0.197 nan 8.360 nan 0.000 0.452 214 V N 0.912 120.757 119.914 -0.115 0.000 2.343 214 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 214 V C 2.389 178.464 176.094 -0.032 0.000 1.051 214 V CA 2.140 64.395 62.300 -0.074 0.000 1.036 214 V CB -0.696 31.072 31.823 -0.093 0.000 0.654 214 V HN 0.392 nan 8.190 nan 0.000 0.451 215 T N 0.436 114.978 114.554 -0.020 0.000 2.684 215 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 215 T C 1.870 176.595 174.700 0.042 0.000 1.036 215 T CA 1.711 63.835 62.100 0.040 0.000 1.148 215 T CB -0.292 68.618 68.868 0.070 0.000 0.863 215 T HN 0.288 nan 8.240 nan 0.000 0.436 216 L N 0.494 121.719 121.223 0.004 0.000 2.027 216 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 216 L C 2.743 179.661 176.870 0.081 0.000 1.074 216 L CA 1.372 56.232 54.840 0.033 0.000 0.745 216 L CB -0.466 41.586 42.059 -0.013 0.000 0.898 216 L HN 0.207 nan 8.230 nan 0.000 0.433 217 K N -0.270 120.148 120.400 0.030 0.000 2.026 217 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 217 K C 1.991 178.610 176.600 0.031 0.000 1.048 217 K CA 1.975 58.277 56.287 0.024 0.000 0.929 217 K CB -0.044 32.452 32.500 -0.006 0.000 0.713 217 K HN 0.216 nan 8.250 nan 0.000 0.439 218 T N 0.701 115.273 114.554 0.030 0.000 2.777 218 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 218 T C 1.392 176.112 174.700 0.034 0.000 1.040 218 T CA 1.300 63.408 62.100 0.013 0.000 1.141 218 T CB -0.363 68.499 68.868 -0.010 0.000 0.868 218 T HN 0.288 nan 8.240 nan 0.000 0.444 219 F N 2.245 122.162 119.950 -0.054 0.000 2.102 219 F HA -0.019 4.508 4.527 0.000 0.000 0.298 219 F C 2.446 178.223 175.800 -0.037 0.000 1.105 219 F CA 1.149 59.120 58.000 -0.049 0.000 1.239 219 F CB -0.566 38.407 39.000 -0.044 0.000 0.991 219 F HN 0.138 nan 8.300 nan 0.000 0.474 220 A N -0.232 122.632 122.820 0.073 0.000 1.930 220 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 220 A C 2.059 179.588 177.584 -0.092 0.000 1.175 220 A CA 1.790 53.817 52.037 -0.016 0.000 0.627 220 A CB -0.658 18.386 19.000 0.075 0.000 0.815 220 A HN 0.576 nan 8.150 nan 0.000 0.443 221 E N -0.577 119.587 120.200 -0.060 0.000 2.340 221 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 221 E C -0.300 176.260 176.600 -0.067 0.000 0.996 221 E CA -0.068 56.300 56.400 -0.053 0.000 0.869 221 E CB 0.086 29.771 29.700 -0.026 0.000 0.835 221 E HN 0.516 nan 8.360 nan 0.000 0.493 222 D N 1.407 121.752 120.400 -0.092 0.000 2.390 222 D HA -0.006 4.634 4.640 -0.000 0.000 0.249 222 D C -0.542 175.704 176.300 -0.091 0.000 1.144 222 D CA 0.028 53.981 54.000 -0.078 0.000 0.880 222 D CB 0.439 41.191 40.800 -0.078 0.000 1.182 222 D HN -0.142 nan 8.370 nan 0.000 0.451 223 N N 2.410 121.084 118.700 -0.044 0.000 2.448 223 N HA 0.079 4.819 4.740 -0.000 0.000 0.250 223 N C -0.849 174.652 175.510 -0.015 0.000 1.136 223 N CA -0.279 52.758 53.050 -0.022 0.000 0.953 223 N CB 0.293 38.794 38.487 0.023 0.000 1.251 223 N HN 0.182 nan 8.380 nan 0.000 0.502 224 S N 2.712 118.383 115.700 -0.048 0.000 2.505 224 S HA 0.317 4.787 4.470 -0.000 0.000 0.276 224 S C 1.158 175.747 174.600 -0.018 0.000 1.274 224 S CA -0.487 57.682 58.200 -0.050 0.000 1.053 224 S CB 0.923 64.065 63.200 -0.096 0.000 0.919 224 S HN 0.642 nan 8.310 nan 0.000 0.490 225 A N 3.948 126.749 122.820 -0.033 0.000 2.132 225 A HA 0.427 4.746 4.320 -0.000 0.000 0.213 225 A C 0.779 178.358 177.584 -0.008 0.000 1.154 225 A CA 0.658 52.647 52.037 -0.081 0.000 0.753 225 A CB -0.408 18.509 19.000 -0.139 0.000 0.826 225 A HN 1.560 nan 8.150 nan 0.000 0.469 226 S N -3.945 111.770 115.700 0.025 0.000 2.688 226 S HA 0.235 4.705 4.470 -0.000 0.000 0.269 226 S C 0.320 174.904 174.600 -0.026 0.000 1.060 226 S CA -0.006 58.228 58.200 0.056 0.000 0.844 226 S CB 0.394 63.680 63.200 0.144 0.000 1.095 226 S HN 0.289 nan 8.310 nan 0.000 0.466 227 V N 1.588 121.455 119.914 -0.077 0.000 2.358 227 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 227 V C 2.734 178.807 176.094 -0.035 0.000 1.047 227 V CA 2.499 64.767 62.300 -0.054 0.000 1.035 227 V CB -1.241 30.538 31.823 -0.073 0.000 0.658 227 V HN 0.870 nan 8.190 nan 0.000 0.452 228 Q N 0.447 120.231 119.800 -0.027 0.000 2.077 228 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 228 Q C 2.330 178.336 176.000 0.010 0.000 0.989 228 Q CA 2.355 58.156 55.803 -0.004 0.000 0.853 228 Q CB -0.712 28.026 28.738 0.000 0.000 0.907 228 Q HN 0.660 nan 8.270 nan 0.000 0.418 229 A N -0.520 122.299 122.820 -0.003 0.000 1.929 229 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 229 A C 2.212 179.812 177.584 0.026 0.000 1.176 229 A CA 1.724 53.764 52.037 0.004 0.000 0.628 229 A CB -0.699 18.286 19.000 -0.026 0.000 0.816 229 A HN 0.376 nan 8.150 nan 0.000 0.444 230 T N 0.725 115.273 114.554 -0.011 0.000 2.812 230 T HA -0.132 4.218 4.350 -0.000 0.000 0.264 230 T C 2.007 176.658 174.700 -0.081 0.000 1.042 230 T CA 1.799 63.878 62.100 -0.034 0.000 1.140 230 T CB -0.392 68.451 68.868 -0.041 0.000 0.870 230 T HN 0.741 nan 8.240 nan 0.000 0.445 231 M N -0.140 119.392 119.600 -0.114 0.000 2.229 231 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 231 M C 2.198 178.358 176.300 -0.233 0.000 1.063 231 M CA 1.568 56.685 55.300 -0.304 0.000 1.114 231 M CB -0.781 31.655 32.600 -0.272 0.000 1.387 231 M HN 0.162 nan 8.290 nan 0.000 0.420 232 Y N 1.663 121.873 120.300 -0.149 0.000 2.181 232 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 232 Y C 2.083 177.934 175.900 -0.081 0.000 1.146 232 Y CA 1.931 59.980 58.100 -0.085 0.000 1.164 232 Y CB -0.167 38.263 38.460 -0.051 0.000 0.982 232 Y HN 0.231 nan 8.280 nan 0.000 0.515 233 K N -0.344 120.052 120.400 -0.007 0.000 2.063 233 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 233 K C 2.080 178.590 176.600 -0.150 0.000 1.048 233 K CA 2.140 58.386 56.287 -0.069 0.000 0.928 233 K CB -0.299 32.194 32.500 -0.012 0.000 0.713 233 K HN 0.424 nan 8.250 nan 0.000 0.442 234 M N 0.317 119.807 119.600 -0.184 0.000 2.067 234 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 234 M C 2.515 178.760 176.300 -0.092 0.000 1.069 234 M CA 1.773 56.977 55.300 -0.160 0.000 1.117 234 M CB -0.459 31.946 32.600 -0.325 0.000 1.334 234 M HN 0.215 nan 8.290 nan 0.000 0.407 235 A N -0.013 122.738 122.820 -0.114 0.000 1.902 235 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 235 A C 1.981 179.459 177.584 -0.177 0.000 1.181 235 A CA 2.061 54.083 52.037 -0.025 0.000 0.623 235 A CB -0.873 18.108 19.000 -0.032 0.000 0.818 235 A HN 0.578 nan 8.150 nan 0.000 0.443 236 E N -0.326 119.667 120.200 -0.346 0.000 2.058 236 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 236 E C 2.193 178.692 176.600 -0.169 0.000 0.997 236 E CA 1.664 57.876 56.400 -0.312 0.000 0.801 236 E CB -0.167 29.306 29.700 -0.378 0.000 0.746 236 E HN 0.778 nan 8.360 nan 0.000 0.450 237 Q N -0.023 119.693 119.800 -0.140 0.000 2.079 237 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 237 Q C 2.363 178.296 176.000 -0.112 0.000 0.974 237 Q CA 1.439 57.179 55.803 -0.104 0.000 0.840 237 Q CB -0.086 28.600 28.738 -0.087 0.000 0.898 237 Q HN 0.407 nan 8.270 nan 0.000 0.430 238 I N 0.623 121.120 120.570 -0.122 0.000 2.226 238 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 238 I C 2.115 178.135 176.117 -0.162 0.000 1.100 238 I CA 1.120 62.321 61.300 -0.165 0.000 1.374 238 I CB -0.212 37.678 38.000 -0.183 0.000 1.057 238 I HN 0.193 nan 8.210 nan 0.000 0.413 239 L N 0.369 121.513 121.223 -0.132 0.000 2.131 239 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 239 L C 2.724 179.536 176.870 -0.097 0.000 1.092 239 L CA 1.114 55.884 54.840 -0.117 0.000 0.759 239 L CB -0.578 41.420 42.059 -0.100 0.000 0.903 239 L HN 0.246 nan 8.230 nan 0.000 0.435 240 A N -0.200 122.565 122.820 -0.091 0.000 2.014 240 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 240 A C 2.272 179.818 177.584 -0.064 0.000 1.163 240 A CA 1.009 53.006 52.037 -0.068 0.000 0.652 240 A CB -0.245 18.719 19.000 -0.061 0.000 0.808 240 A HN 0.339 nan 8.150 nan 0.000 0.449 241 R N -1.652 118.797 120.500 -0.084 0.000 2.290 241 R HA 0.104 4.444 4.340 -0.000 0.000 0.197 241 R C 0.081 176.337 176.300 -0.072 0.000 0.913 241 R CA 0.380 56.434 56.100 -0.076 0.000 1.040 241 R CB 0.266 30.511 30.300 -0.091 0.000 0.992 241 R HN 0.457 nan 8.270 nan 0.000 0.500 242 Q N 1.025 120.769 119.800 -0.093 0.000 2.350 242 Q HA 0.058 4.397 4.340 -0.000 0.000 0.255 242 Q C 0.250 176.207 176.000 -0.071 0.000 0.951 242 Q CA -0.299 55.458 55.803 -0.077 0.000 0.751 242 Q CB 1.317 29.974 28.738 -0.135 0.000 1.296 242 Q HN -0.022 nan 8.270 nan 0.000 0.453 243 Q N 3.491 123.279 119.800 -0.021 0.000 2.369 243 Q HA -0.051 4.289 4.340 -0.000 0.000 0.206 243 Q C 0.437 176.435 176.000 -0.004 0.000 0.963 243 Q CA 0.502 56.297 55.803 -0.014 0.000 0.894 243 Q CB 0.161 28.903 28.738 0.006 0.000 0.965 243 Q HN 0.545 nan 8.270 nan 0.000 0.475 244 L N 0.653 121.897 121.223 0.035 0.000 2.554 244 L HA 0.125 4.465 4.340 -0.000 0.000 0.226 244 L C 0.528 177.416 176.870 0.031 0.000 1.137 244 L CA 0.074 54.975 54.840 0.101 0.000 0.863 244 L CB -0.271 41.959 42.059 0.284 0.000 0.985 244 L HN 0.107 nan 8.230 nan 0.000 0.451 245 I N -0.266 120.208 120.570 -0.160 0.000 2.395 245 I HA 0.063 4.233 4.170 -0.000 0.000 0.289 245 I C 1.466 177.504 176.117 -0.132 0.000 1.023 245 I CA 0.228 61.368 61.300 -0.267 0.000 1.350 245 I CB 0.980 38.767 38.000 -0.355 0.000 1.409 245 I HN 0.254 nan 8.210 nan 0.000 0.507 246 E N 3.031 123.169 120.200 -0.104 0.000 2.162 246 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 246 E C 0.141 176.710 176.600 -0.051 0.000 0.953 246 E CA 0.727 57.090 56.400 -0.061 0.000 0.849 246 E CB 0.496 30.169 29.700 -0.044 0.000 0.810 246 E HN 0.786 nan 8.360 nan 0.000 0.470 247 T N -1.649 112.874 114.554 -0.053 0.000 2.883 247 T HA 0.587 4.937 4.350 -0.000 0.000 0.301 247 T C -0.659 174.029 174.700 -0.020 0.000 1.158 247 T CA -0.878 61.204 62.100 -0.029 0.000 1.007 247 T CB 2.292 71.151 68.868 -0.015 0.000 1.186 247 T HN -0.163 nan 8.240 nan 0.000 0.499 248 V N 1.438 121.354 119.914 0.003 0.000 2.588 248 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 248 V C -0.689 175.432 176.094 0.045 0.000 1.042 248 V CA -0.781 61.537 62.300 0.030 0.000 0.877 248 V CB 1.762 33.613 31.823 0.046 0.000 0.996 248 V HN 1.015 nan 8.190 nan 0.000 0.425 249 E N 3.410 123.608 120.200 -0.004 0.000 2.210 249 E HA 0.590 4.940 4.350 -0.000 0.000 0.266 249 E C -1.872 174.700 176.600 -0.047 0.000 0.883 249 E CA -0.661 55.752 56.400 0.021 0.000 0.761 249 E CB 2.703 32.396 29.700 -0.011 0.000 1.156 249 E HN 0.610 nan 8.360 nan 0.000 0.412 250 Y N 0.639 120.956 120.300 0.027 0.000 2.429 250 Y HA 0.374 4.925 4.550 0.000 0.000 0.342 250 Y C -0.017 175.891 175.900 0.014 0.000 1.004 250 Y CA -0.570 57.546 58.100 0.026 0.000 1.075 250 Y CB 2.452 40.928 38.460 0.026 0.000 1.214 250 Y HN 0.376 nan 8.280 nan 0.000 0.455 251 S N 4.662 120.455 115.700 0.156 0.000 2.707 251 S HA 0.695 5.165 4.470 -0.000 0.000 0.303 251 S C -1.678 172.975 174.600 0.087 0.000 1.132 251 S CA -0.546 57.708 58.200 0.090 0.000 1.046 251 S CB 0.116 63.337 63.200 0.034 0.000 1.004 251 S HN 0.612 nan 8.310 nan 0.000 0.483 252 L N 6.760 128.022 121.223 0.066 0.000 2.404 252 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 252 L C -2.325 174.540 176.870 -0.008 0.000 0.980 252 L CA -2.125 52.738 54.840 0.038 0.000 0.836 252 L CB 2.502 44.589 42.059 0.047 0.000 1.238 252 L HN 0.482 nan 8.230 nan 0.000 0.408 253 P HA 0.058 nan 4.420 nan 0.000 0.275 253 P C -1.049 176.190 177.300 -0.100 0.000 1.228 253 P CA -0.412 62.649 63.100 -0.066 0.000 0.786 253 P CB 1.054 32.714 31.700 -0.067 0.000 0.927 254 N N 2.361 120.956 118.700 -0.176 0.000 2.527 254 N HA 0.111 4.851 4.740 -0.000 0.000 0.236 254 N C -0.711 174.491 175.510 -0.512 0.000 0.999 254 N CA -0.279 52.615 53.050 -0.260 0.000 0.935 254 N CB 0.057 38.407 38.487 -0.228 0.000 1.132 254 N HN 0.159 nan 8.380 nan 0.000 0.511 255 K N 3.480 123.718 120.400 -0.271 0.000 2.250 255 K HA 0.162 4.482 4.320 -0.000 0.000 0.285 255 K C -0.348 176.188 176.600 -0.106 0.000 1.097 255 K CA -0.521 55.638 56.287 -0.213 0.000 0.913 255 K CB 0.422 32.906 32.500 -0.028 0.000 1.179 255 K HN 0.485 nan 8.250 nan 0.000 0.462 256 H N 2.207 121.274 119.070 -0.005 0.000 2.683 256 H HA 0.076 4.632 4.556 -0.000 0.000 0.339 256 H C -0.576 174.724 175.328 -0.047 0.000 1.081 256 H CA 0.181 56.262 56.048 0.055 0.000 1.432 256 H CB 0.401 30.172 29.762 0.015 0.000 1.462 256 H HN 0.378 nan 8.280 nan 0.000 0.557 257 Y N 2.297 122.708 120.300 0.185 0.000 2.328 257 Y HA 0.183 4.733 4.550 -0.000 0.000 0.333 257 Y C -0.328 175.887 175.900 0.525 0.000 0.958 257 Y CA -0.693 57.525 58.100 0.196 0.000 1.167 257 Y CB 0.704 39.196 38.460 0.052 0.000 1.151 257 Y HN 0.389 nan 8.280 nan 0.000 0.470 258 F N 2.096 122.272 119.950 0.376 0.000 2.399 258 F HA 0.319 4.846 4.527 -0.000 0.000 0.334 258 F C 0.796 176.787 175.800 0.317 0.000 1.097 258 F CA -1.833 56.347 58.000 0.301 0.000 1.076 258 F CB 0.920 40.010 39.000 0.149 0.000 1.162 258 F HN 0.479 nan 8.300 nan 0.000 0.495 259 E N 2.830 123.226 120.200 0.326 0.000 2.418 259 E HA 0.166 4.516 4.350 -0.000 0.000 0.261 259 E C -0.661 175.936 176.600 -0.004 0.000 1.070 259 E CA 0.182 56.523 56.400 -0.099 0.000 0.931 259 E CB 0.929 30.564 29.700 -0.107 0.000 0.954 259 E HN 0.370 nan 8.360 nan 0.000 0.439 260 I N 2.148 122.663 120.570 -0.092 0.000 2.382 260 I HA 0.081 4.251 4.170 -0.000 0.000 0.285 260 I C -0.194 175.933 176.117 0.016 0.000 1.007 260 I CA -0.749 60.564 61.300 0.020 0.000 1.142 260 I CB 1.308 39.332 38.000 0.041 0.000 1.289 260 I HN 0.355 nan 8.210 nan 0.000 0.453 261 D N 7.186 127.634 120.400 0.080 0.000 2.343 261 D HA 0.189 4.829 4.640 -0.000 0.000 0.255 261 D C 0.268 176.664 176.300 0.159 0.000 1.187 261 D CA 0.280 54.338 54.000 0.096 0.000 0.875 261 D CB 1.221 42.097 40.800 0.126 0.000 1.136 261 D HN 0.477 nan 8.370 nan 0.000 0.469 262 L N 2.950 124.158 121.223 -0.026 0.000 2.959 262 L HA 0.027 4.366 4.340 -0.000 0.000 0.259 262 L C 2.091 178.693 176.870 -0.445 0.000 1.185 262 L CA -0.105 54.548 54.840 -0.311 0.000 0.998 262 L CB 0.153 42.053 42.059 -0.264 0.000 1.337 262 L HN 0.345 nan 8.230 nan 0.000 0.555 263 S N 0.239 115.845 115.700 -0.158 0.000 2.419 263 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 263 S C 1.775 176.335 174.600 -0.067 0.000 1.016 263 S CA 0.547 58.692 58.200 -0.090 0.000 0.974 263 S CB -0.516 62.688 63.200 0.006 0.000 0.786 263 S HN 0.697 nan 8.310 nan 0.000 0.492 264 W N 1.821 123.150 121.300 0.048 0.000 2.421 264 W HA 0.057 4.717 4.660 -0.000 0.000 0.270 264 W C 0.745 177.309 176.519 0.076 0.000 1.233 264 W CA 0.650 58.025 57.345 0.050 0.000 1.226 264 W CB -1.110 28.379 29.460 0.049 0.000 1.121 264 W HN 0.504 nan 8.180 nan 0.000 0.579 265 H N 1.946 120.571 119.070 -0.740 0.000 2.724 265 H HA 0.247 4.803 4.556 -0.000 0.000 0.278 265 H C 0.547 175.675 175.328 -0.333 0.000 1.159 265 H CA -0.436 55.229 56.048 -0.638 0.000 1.254 265 H CB -0.101 28.942 29.762 -1.197 0.000 1.412 265 H HN 0.002 nan 8.280 nan 0.000 0.488 266 K N 3.583 123.735 120.400 -0.414 0.000 3.088 266 K HA -0.210 4.110 4.320 -0.000 0.000 0.273 266 K C 0.871 177.373 176.600 -0.163 0.000 1.111 266 K CA 0.687 56.796 56.287 -0.297 0.000 0.803 266 K CB -1.579 30.694 32.500 -0.379 0.000 1.226 266 K HN 1.089 nan 8.250 nan 0.000 0.485 267 G N 0.250 108.973 108.800 -0.127 0.000 2.258 267 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.274 267 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.274 267 G C 0.040 174.890 174.900 -0.084 0.000 1.021 267 G CA 0.279 45.330 45.100 -0.082 0.000 0.798 267 G HN 0.243 nan 8.290 nan 0.000 0.507 268 L N 0.375 121.529 121.223 -0.116 0.000 2.499 268 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 268 L C 0.436 177.256 176.870 -0.084 0.000 1.195 268 L CA 0.146 54.930 54.840 -0.092 0.000 0.882 268 L CB 0.793 42.792 42.059 -0.100 0.000 1.133 268 L HN 0.256 nan 8.230 nan 0.000 0.483 269 Q N 4.169 123.935 119.800 -0.056 0.000 2.368 269 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 269 Q C -0.262 175.711 176.000 -0.045 0.000 0.980 269 Q CA 0.098 55.875 55.803 -0.043 0.000 0.887 269 Q CB 0.895 29.617 28.738 -0.027 0.000 1.221 269 Q HN 0.587 nan 8.270 nan 0.000 0.458 270 N N 0.955 119.621 118.700 -0.057 0.000 2.307 270 N HA 0.020 4.760 4.740 -0.000 0.000 0.248 270 N C -1.115 174.330 175.510 -0.108 0.000 1.322 270 N CA 0.080 53.082 53.050 -0.081 0.000 0.861 270 N CB 0.880 39.308 38.487 -0.097 0.000 1.303 270 N HN 0.480 nan 8.380 nan 0.000 0.498 271 T N -4.081 110.437 114.554 -0.060 0.000 2.930 271 T HA 0.760 5.110 4.350 -0.000 0.000 0.290 271 T C 1.039 175.739 174.700 0.001 0.000 1.052 271 T CA -0.103 61.969 62.100 -0.047 0.000 1.017 271 T CB 1.655 70.512 68.868 -0.017 0.000 1.137 271 T HN 0.196 nan 8.240 nan 0.000 0.511 272 G N 2.209 111.031 108.800 0.038 0.000 2.660 272 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.321 272 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.321 272 G C 0.765 175.716 174.900 0.084 0.000 1.246 272 G CA 0.777 45.924 45.100 0.078 0.000 1.000 272 G HN 0.895 nan 8.290 nan 0.000 0.550 273 K N 1.161 121.599 120.400 0.064 0.000 2.280 273 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 273 K C 2.072 178.705 176.600 0.055 0.000 1.047 273 K CA 1.702 58.026 56.287 0.062 0.000 0.942 273 K CB -0.390 32.133 32.500 0.039 0.000 0.739 273 K HN 0.532 nan 8.250 nan 0.000 0.457 274 N N -0.115 118.606 118.700 0.036 0.000 2.280 274 N HA 0.129 4.869 4.740 -0.000 0.000 0.192 274 N C -0.596 174.920 175.510 0.011 0.000 1.109 274 N CA -0.103 52.959 53.050 0.021 0.000 0.855 274 N CB 0.530 39.018 38.487 0.002 0.000 0.974 274 N HN 0.053 nan 8.380 nan 0.000 0.482 275 A N 0.879 123.708 122.820 0.015 0.000 2.491 275 A HA 0.103 4.423 4.320 -0.000 0.000 0.261 275 A C 0.655 178.282 177.584 0.072 0.000 1.101 275 A CA 0.270 52.263 52.037 -0.074 0.000 0.772 275 A CB 0.278 19.189 19.000 -0.148 0.000 1.043 275 A HN 0.322 nan 8.150 nan 0.000 0.501 276 E N 1.491 121.705 120.200 0.024 0.000 2.441 276 E HA 0.144 4.494 4.350 -0.000 0.000 0.207 276 E C -0.639 176.103 176.600 0.236 0.000 0.803 276 E CA 0.147 56.648 56.400 0.169 0.000 1.240 276 E CB 0.876 30.631 29.700 0.091 0.000 1.233 276 E HN 0.481 nan 8.360 nan 0.000 0.590 277 V N 2.245 122.198 119.914 0.066 0.000 2.417 277 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 277 V C -0.892 175.229 176.094 0.045 0.000 1.024 277 V CA -0.384 61.998 62.300 0.137 0.000 0.861 277 V CB 0.798 32.657 31.823 0.060 0.000 0.985 277 V HN 0.033 nan 8.190 nan 0.000 0.436 278 F N 1.902 121.936 119.950 0.141 0.000 2.611 278 F HA 0.805 5.332 4.527 -0.000 0.000 0.324 278 F C 0.351 176.248 175.800 0.161 0.000 1.061 278 F CA -0.923 57.189 58.000 0.187 0.000 0.954 278 F CB 1.947 41.108 39.000 0.269 0.000 1.301 278 F HN 0.462 nan 8.300 nan 0.000 0.482 279 A N 2.671 125.697 122.820 0.344 0.000 2.277 279 A HA 0.692 5.012 4.320 -0.000 0.000 0.318 279 A C -2.782 174.790 177.584 -0.020 0.000 1.339 279 A CA -1.747 50.378 52.037 0.147 0.000 0.875 279 A CB -0.119 18.954 19.000 0.122 0.000 1.158 279 A HN 0.335 nan 8.150 nan 0.000 0.514 280 P HA 0.136 nan 4.420 nan 0.000 0.268 280 P C -0.680 176.341 177.300 -0.465 0.000 1.204 280 P CA 0.194 62.885 63.100 -0.681 0.000 0.768 280 P CB 0.577 31.877 31.700 -0.667 0.000 0.842 281 Q N 1.728 121.205 119.800 -0.538 0.000 2.314 281 Q HA 0.231 4.571 4.340 -0.000 0.000 0.259 281 Q C 0.855 176.680 176.000 -0.291 0.000 0.951 281 Q CA -0.141 55.407 55.803 -0.424 0.000 0.909 281 Q CB 1.448 29.817 28.738 -0.616 0.000 1.236 281 Q HN 0.372 nan 8.270 nan 0.000 0.444 282 S N 1.943 117.523 115.700 -0.199 0.000 2.387 282 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 282 S C 0.234 174.771 174.600 -0.106 0.000 1.026 282 S CA 1.373 59.491 58.200 -0.138 0.000 0.972 282 S CB 0.104 63.246 63.200 -0.096 0.000 0.814 282 S HN 0.794 nan 8.310 nan 0.000 0.477 283 D N -0.816 119.528 120.400 -0.094 0.000 2.622 283 D HA 0.466 5.106 4.640 -0.000 0.000 0.255 283 D C -3.106 173.177 176.300 -0.029 0.000 1.246 283 D CA -1.549 52.422 54.000 -0.049 0.000 0.795 283 D CB 0.283 41.063 40.800 -0.032 0.000 1.369 283 D HN -0.118 nan 8.370 nan 0.000 0.425 284 P HA 0.268 nan 4.420 nan 0.000 0.275 284 P C -0.958 176.393 177.300 0.084 0.000 1.270 284 P CA -0.573 62.554 63.100 0.045 0.000 0.791 284 P CB 0.315 32.053 31.700 0.064 0.000 1.089 285 N N -2.039 116.694 118.700 0.056 0.000 2.242 285 N HA 0.330 5.070 4.740 -0.000 0.000 0.292 285 N C -0.200 175.333 175.510 0.039 0.000 1.125 285 N CA -0.742 52.306 53.050 -0.003 0.000 0.783 285 N CB 1.617 40.032 38.487 -0.120 0.000 1.558 285 N HN 0.470 nan 8.380 nan 0.000 0.472 286 G N 0.061 108.889 108.800 0.046 0.000 2.554 286 G HA2 0.381 4.341 3.960 -0.000 0.000 0.238 286 G HA3 0.381 4.341 3.960 -0.000 0.000 0.238 286 G C -0.760 174.115 174.900 -0.042 0.000 1.259 286 G CA -0.188 44.925 45.100 0.021 0.000 0.843 286 G HN 0.520 nan 8.290 nan 0.000 0.582 287 L N 2.241 123.449 121.223 -0.026 0.000 2.476 287 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 287 L C -1.161 175.698 176.870 -0.018 0.000 0.965 287 L CA -0.859 53.967 54.840 -0.025 0.000 0.845 287 L CB 1.755 43.805 42.059 -0.015 0.000 1.259 287 L HN 0.343 nan 8.230 nan 0.000 0.403 288 I N 4.273 124.836 120.570 -0.013 0.000 2.498 288 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 288 I C -0.392 175.740 176.117 0.025 0.000 1.032 288 I CA -0.626 60.672 61.300 -0.003 0.000 1.073 288 I CB 1.740 39.728 38.000 -0.020 0.000 1.251 288 I HN 0.622 nan 8.210 nan 0.000 0.426 289 K N 4.803 125.223 120.400 0.033 0.000 2.385 289 K HA 0.826 5.146 4.320 -0.000 0.000 0.248 289 K C -1.021 175.620 176.600 0.069 0.000 0.955 289 K CA -0.596 55.725 56.287 0.056 0.000 0.816 289 K CB 2.948 35.471 32.500 0.039 0.000 1.250 289 K HN 0.862 nan 8.250 nan 0.000 0.434 290 C N -1.058 118.303 119.300 0.102 0.000 3.171 290 C HA 0.650 5.110 4.460 -0.000 0.000 0.336 290 C C -0.934 174.127 174.990 0.117 0.000 1.198 290 C CA -0.554 58.528 59.018 0.107 0.000 1.319 290 C CB 1.287 29.105 27.740 0.129 0.000 1.682 290 C HN 0.747 nan 8.230 nan 0.000 0.497 291 T N 2.680 117.290 114.554 0.093 0.000 2.812 291 T HA 0.648 4.998 4.350 -0.000 0.000 0.282 291 T C -0.506 174.244 174.700 0.084 0.000 0.990 291 T CA -0.331 61.814 62.100 0.076 0.000 0.960 291 T CB 1.448 70.343 68.868 0.044 0.000 0.948 291 T HN 0.824 nan 8.240 nan 0.000 0.438 292 V N 2.740 122.697 119.914 0.072 0.000 2.495 292 V HA 0.874 4.994 4.120 -0.000 0.000 0.298 292 V C 0.619 176.725 176.094 0.020 0.000 1.031 292 V CA -0.455 61.879 62.300 0.057 0.000 0.871 292 V CB 1.711 33.527 31.823 -0.013 0.000 0.988 292 V HN 1.037 nan 8.190 nan 0.000 0.432 293 G N 3.840 112.655 108.800 0.025 0.000 3.211 293 G HA2 0.637 4.597 3.960 -0.000 0.000 0.262 293 G HA3 0.637 4.597 3.960 -0.000 0.000 0.262 293 G C -0.939 173.964 174.900 0.004 0.000 1.352 293 G CA -1.070 44.032 45.100 0.005 0.000 1.004 293 G HN 0.562 nan 8.290 nan 0.000 0.559 294 R N 0.326 120.825 120.500 -0.002 0.000 2.404 294 R HA 0.489 4.829 4.340 -0.000 0.000 0.291 294 R C 0.533 176.840 176.300 0.011 0.000 1.025 294 R CA -0.305 55.794 56.100 -0.001 0.000 0.991 294 R CB 1.314 31.608 30.300 -0.010 0.000 1.053 294 R HN 0.505 nan 8.270 nan 0.000 0.479 295 S N 0.000 115.710 115.700 0.017 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.212 58.200 0.021 0.000 1.107 295 S CB 0.000 63.212 63.200 0.020 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517