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 3nzw_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.063 176.000 0.104 0.000 1.003 -9 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 -9 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 -8 F N 2.787 122.716 119.950 -0.036 0.000 2.438 -8 F HA 0.364 4.891 4.527 -0.000 0.000 0.356 -8 F C -0.088 175.674 175.800 -0.063 0.000 1.099 -8 F CA -0.072 57.904 58.000 -0.040 0.000 1.185 -8 F CB 0.363 39.339 39.000 -0.041 0.000 1.115 -8 F HN 0.470 nan 8.300 nan 0.000 0.526 -7 N N 8.183 126.430 118.700 -0.755 0.000 2.469 -7 N HA 0.305 5.045 4.740 -0.000 0.000 0.253 -7 N C -1.873 172.927 175.510 -1.183 0.000 0.970 -7 N CA -1.880 50.746 53.050 -0.706 0.000 0.940 -7 N CB 1.386 39.669 38.487 -0.340 0.000 1.128 -7 N HN 0.391 nan 8.380 nan 0.000 0.503 -6 P HA -0.064 nan 4.420 nan 0.000 0.234 -6 P C -0.749 176.054 177.300 -0.829 0.000 1.167 -6 P CA 0.772 63.353 63.100 -0.866 0.000 0.763 -6 P CB 0.081 31.476 31.700 -0.508 0.000 0.835 -5 Y N -0.364 119.557 120.300 -0.632 0.000 2.528 -5 Y HA 0.661 5.211 4.550 -0.000 0.000 0.335 -5 Y C 1.113 176.592 175.900 -0.701 0.000 1.093 -5 Y CA -0.905 56.636 58.100 -0.931 0.000 1.134 -5 Y CB 2.202 40.327 38.460 -0.558 0.000 1.253 -5 Y HN -0.155 nan 8.280 nan 0.000 0.478 -4 G N 0.235 108.708 108.800 -0.545 0.000 2.695 -4 G HA2 0.398 4.358 3.960 -0.000 0.000 0.290 -4 G HA3 0.398 4.358 3.960 -0.000 0.000 0.290 -4 G C -2.310 172.744 174.900 0.257 0.000 1.410 -4 G CA -0.631 44.480 45.100 0.018 0.000 0.844 -4 G HN 0.428 nan 8.290 nan 0.000 0.478 -3 D N -0.947 119.584 120.400 0.217 0.000 2.481 -3 D HA 0.302 4.942 4.640 -0.000 0.000 0.246 -3 D C 0.009 176.404 176.300 0.158 0.000 1.109 -3 D CA -0.643 53.470 54.000 0.189 0.000 0.845 -3 D CB 1.324 42.190 40.800 0.111 0.000 1.160 -3 D HN 0.206 nan 8.370 nan 0.000 0.534 -2 N N 2.018 120.813 118.700 0.158 0.000 2.268 -2 N HA 0.374 5.114 4.740 -0.000 0.000 0.204 -2 N C 0.732 176.276 175.510 0.057 0.000 1.124 -2 N CA 0.199 53.312 53.050 0.104 0.000 0.838 -2 N CB 0.869 39.413 38.487 0.094 0.000 0.994 -2 N HN 0.642 nan 8.380 nan 0.000 0.489 2 T N 0.552 115.105 114.554 -0.001 0.000 2.910 2 T HA 0.059 4.409 4.350 -0.000 0.000 0.397 2 T C -1.079 173.685 174.700 0.107 0.000 1.591 2 T CA -0.423 61.658 62.100 -0.032 0.000 1.026 2 T CB -0.145 68.637 68.868 -0.143 0.000 1.834 2 T HN 0.410 nan 8.240 nan 0.000 0.479 3 I N 0.328 120.916 120.570 0.031 0.000 2.785 3 I HA 0.982 5.152 4.170 -0.000 0.000 0.302 3 I C -1.479 174.685 176.117 0.078 0.000 1.069 3 I CA -1.422 59.941 61.300 0.105 0.000 1.045 3 I CB 2.093 40.092 38.000 -0.002 0.000 1.236 3 I HN 0.594 nan 8.210 nan 0.000 0.429 4 L N 3.485 124.813 121.223 0.176 0.000 2.493 4 L HA 0.903 5.243 4.340 -0.000 0.000 0.265 4 L C -0.784 176.151 176.870 0.109 0.000 0.954 4 L CA -0.001 54.916 54.840 0.127 0.000 0.844 4 L CB 1.990 44.181 42.059 0.220 0.000 1.302 4 L HN 0.905 nan 8.230 nan 0.000 0.405 5 G N 4.781 113.616 108.800 0.059 0.000 2.666 5 G HA2 0.683 4.643 3.960 -0.000 0.000 0.303 5 G HA3 0.683 4.643 3.960 -0.000 0.000 0.303 5 G C -1.672 173.248 174.900 0.032 0.000 1.412 5 G CA -0.287 44.845 45.100 0.053 0.000 0.979 5 G HN 0.431 nan 8.290 nan 0.000 0.507 6 I N 1.316 121.912 120.570 0.044 0.000 2.608 6 I HA 0.665 4.835 4.170 -0.000 0.000 0.295 6 I C 0.299 176.387 176.117 -0.048 0.000 1.049 6 I CA -0.833 60.478 61.300 0.018 0.000 1.063 6 I CB 2.382 40.423 38.000 0.068 0.000 1.248 6 I HN 0.608 nan 8.210 nan 0.000 0.424 7 A N 3.872 126.612 122.820 -0.134 0.000 2.288 7 A HA 0.862 5.182 4.320 -0.000 0.000 0.320 7 A C 0.117 177.374 177.584 -0.544 0.000 1.217 7 A CA -0.332 51.511 52.037 -0.323 0.000 0.840 7 A CB 0.612 19.442 19.000 -0.283 0.000 1.179 7 A HN 0.819 nan 8.150 nan 0.000 0.504 8 G N 0.404 108.539 108.800 -1.109 0.000 2.531 8 G HA2 0.500 4.460 3.960 -0.000 0.000 0.313 8 G HA3 0.500 4.460 3.960 -0.000 0.000 0.313 8 G C -0.191 174.208 174.900 -0.836 0.000 1.238 8 G CA -0.583 43.725 45.100 -1.320 0.000 0.994 8 G HN 0.860 nan 8.290 nan 0.000 0.493 9 E N -0.057 119.875 120.200 -0.447 0.000 2.465 9 E HA 0.343 4.693 4.350 -0.000 0.000 0.260 9 E C 1.226 177.737 176.600 -0.149 0.000 0.980 9 E CA 0.369 56.610 56.400 -0.266 0.000 0.927 9 E CB -0.077 29.585 29.700 -0.064 0.000 0.934 9 E HN 0.890 nan 8.360 nan 0.000 0.459 10 G N 3.355 112.162 108.800 0.011 0.000 3.476 10 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.699 10 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.699 10 G C -0.082 174.813 174.900 -0.008 0.000 1.341 10 G CA 0.331 45.438 45.100 0.012 0.000 1.161 10 G HN 0.613 nan 8.290 nan 0.000 0.511 11 F N -0.108 119.836 119.950 -0.009 0.000 2.375 11 F HA 0.866 5.393 4.527 -0.000 0.000 0.317 11 F C 0.304 176.108 175.800 0.005 0.000 1.124 11 F CA -0.713 57.293 58.000 0.009 0.000 1.050 11 F CB 1.311 40.326 39.000 0.024 0.000 1.314 11 F HN 1.149 nan 8.300 nan 0.000 0.511 12 A N 0.475 123.358 122.820 0.105 0.000 2.604 12 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 12 A C -0.340 177.361 177.584 0.195 0.000 1.067 12 A CA -0.084 51.950 52.037 -0.005 0.000 0.683 12 A CB 1.149 20.126 19.000 -0.038 0.000 1.281 12 A HN 1.685 nan 8.150 nan 0.000 0.407 13 V N -0.658 119.351 119.914 0.159 0.000 3.141 13 V HA 0.258 4.378 4.120 -0.000 0.000 0.225 13 V C 1.798 177.954 176.094 0.104 0.000 1.352 13 V CA 1.372 63.768 62.300 0.159 0.000 1.316 13 V CB -1.137 30.803 31.823 0.196 0.000 1.126 13 V HN 1.083 nan 8.190 nan 0.000 0.493 14 K N 1.917 122.476 120.400 0.265 0.000 2.728 14 K HA -0.309 4.011 4.320 -0.000 0.000 0.202 14 K C 0.669 177.335 176.600 0.109 0.000 0.892 14 K CA 3.071 59.462 56.287 0.173 0.000 0.885 14 K CB -0.619 31.948 32.500 0.113 0.000 1.360 14 K HN 1.973 nan 8.250 nan 0.000 0.539 15 A N -2.910 119.946 122.820 0.061 0.000 2.464 15 A HA 0.423 4.743 4.320 -0.000 0.000 0.656 15 A C -0.285 177.308 177.584 0.014 0.000 0.273 15 A CA -0.262 51.764 52.037 -0.017 0.000 0.184 15 A CB -0.915 18.049 19.000 -0.060 0.000 3.757 15 A HN 0.902 nan 8.150 nan 0.000 0.531 16 G N 0.805 109.510 108.800 -0.158 0.000 2.733 16 G HA2 0.684 4.644 3.960 -0.000 0.000 0.297 16 G HA3 0.684 4.644 3.960 -0.000 0.000 0.297 16 G C -1.079 173.732 174.900 -0.148 0.000 1.452 16 G CA 0.310 45.392 45.100 -0.031 0.000 0.940 16 G HN 1.665 nan 8.290 nan 0.000 0.547 17 D N -0.094 120.332 120.400 0.045 0.000 2.361 17 D HA 0.293 4.933 4.640 -0.000 0.000 0.239 17 D C 1.273 177.582 176.300 0.016 0.000 1.200 17 D CA 0.222 54.235 54.000 0.023 0.000 0.915 17 D CB 1.118 42.020 40.800 0.171 0.000 1.170 17 D HN 0.485 nan 8.370 nan 0.000 0.444 18 T N -3.024 111.566 114.554 0.059 0.000 3.145 18 T HA 0.093 4.443 4.350 -0.000 0.000 0.255 18 T C 0.776 175.496 174.700 0.033 0.000 1.039 18 T CA -0.644 61.473 62.100 0.028 0.000 0.928 18 T CB -0.075 68.892 68.868 0.165 0.000 1.029 18 T HN 0.477 nan 8.240 nan 0.000 0.554 19 R N 1.742 122.276 120.500 0.057 0.000 2.357 19 R HA 0.350 4.690 4.340 -0.000 0.000 0.296 19 R C -0.849 175.472 176.300 0.034 0.000 1.052 19 R CA -0.536 55.599 56.100 0.058 0.000 0.988 19 R CB 0.459 30.803 30.300 0.074 0.000 1.025 19 R HN 0.174 nan 8.270 nan 0.000 0.469 20 N N 4.850 123.571 118.700 0.034 0.000 2.354 20 N HA 0.290 5.030 4.740 -0.000 0.000 0.287 20 N C -1.172 174.364 175.510 0.044 0.000 1.016 20 N CA -0.533 52.535 53.050 0.031 0.000 0.871 20 N CB 1.235 39.734 38.487 0.020 0.000 1.299 20 N HN 0.584 nan 8.380 nan 0.000 0.482 21 I N -0.369 120.229 120.570 0.047 0.000 3.108 21 I HA 0.671 4.841 4.170 -0.000 0.000 0.312 21 I C -0.620 175.531 176.117 0.057 0.000 1.095 21 I CA -0.513 60.816 61.300 0.048 0.000 1.000 21 I CB 2.117 40.136 38.000 0.032 0.000 1.229 21 I HN 0.231 nan 8.210 nan 0.000 0.454 22 T N 2.680 117.267 114.554 0.056 0.000 3.186 22 T HA 0.411 4.761 4.350 -0.000 0.000 0.320 22 T C -0.769 173.961 174.700 0.051 0.000 0.955 22 T CA -0.114 62.027 62.100 0.069 0.000 1.030 22 T CB 0.380 69.302 68.868 0.089 0.000 1.013 22 T HN 0.903 nan 8.240 nan 0.000 0.454 23 D N 1.432 121.840 120.400 0.012 0.000 3.955 23 D HA -0.219 4.421 4.640 -0.000 0.000 0.142 23 D C 0.289 176.490 176.300 -0.165 0.000 0.877 23 D CA 1.586 55.572 54.000 -0.023 0.000 1.100 23 D CB -0.733 40.139 40.800 0.119 0.000 0.533 23 D HN 0.677 nan 8.370 nan 0.000 0.546 24 Y N 0.798 121.128 120.300 0.050 0.000 2.524 24 Y HA 0.404 4.954 4.550 -0.000 0.000 0.266 24 Y C 0.690 176.618 175.900 0.047 0.000 1.180 24 Y CA 0.196 58.323 58.100 0.045 0.000 1.244 24 Y CB 0.817 39.298 38.460 0.034 0.000 1.125 24 Y HN -0.075 nan 8.280 nan 0.000 0.524 25 S N 0.156 115.937 115.700 0.135 0.000 2.621 25 S HA 0.577 5.046 4.470 -0.000 0.000 0.302 25 S C -0.455 174.192 174.600 0.078 0.000 1.093 25 S CA -0.653 57.611 58.200 0.107 0.000 1.017 25 S CB 1.517 64.776 63.200 0.098 0.000 1.077 25 S HN 0.033 nan 8.310 nan 0.000 0.517 26 I N 2.665 123.280 120.570 0.074 0.000 2.359 26 I HA 0.279 4.449 4.170 -0.000 0.000 0.294 26 I C 0.555 176.710 176.117 0.064 0.000 0.987 26 I CA -0.519 60.821 61.300 0.067 0.000 1.225 26 I CB 1.230 39.271 38.000 0.068 0.000 1.366 26 I HN 0.598 nan 8.210 nan 0.000 0.466 27 N N 2.825 121.561 118.700 0.060 0.000 2.336 27 N HA 0.005 4.745 4.740 -0.000 0.000 0.177 27 N C 0.330 175.872 175.510 0.053 0.000 1.018 27 N CA 0.541 53.625 53.050 0.056 0.000 0.878 27 N CB 0.490 39.010 38.487 0.054 0.000 0.997 27 N HN 0.570 nan 8.380 nan 0.000 0.433 28 S N -0.965 114.767 115.700 0.054 0.000 2.543 28 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 28 S C -0.190 174.455 174.600 0.075 0.000 1.149 28 S CA -0.684 57.552 58.200 0.060 0.000 0.866 28 S CB 1.408 64.634 63.200 0.043 0.000 1.111 28 S HN 0.027 nan 8.310 nan 0.000 0.457 29 R N 1.181 121.744 120.500 0.106 0.000 2.280 29 R HA 0.179 4.519 4.340 -0.000 0.000 0.195 29 R C -0.716 175.713 176.300 0.214 0.000 0.935 29 R CA 0.379 56.562 56.100 0.138 0.000 1.033 29 R CB 0.308 30.689 30.300 0.135 0.000 0.964 29 R HN 0.579 nan 8.270 nan 0.000 0.489 30 Y N 0.897 121.220 120.300 0.040 0.000 2.400 30 Y HA 0.266 4.816 4.550 -0.000 0.000 0.335 30 Y C -1.557 174.346 175.900 0.005 0.000 1.066 30 Y CA -1.330 56.782 58.100 0.021 0.000 1.285 30 Y CB 1.101 39.544 38.460 -0.028 0.000 1.103 30 Y HN -0.181 nan 8.280 nan 0.000 0.490 31 E N 7.404 127.353 120.200 -0.418 0.000 2.580 31 E HA 0.476 4.826 4.350 -0.000 0.000 0.248 31 E C -2.947 173.412 176.600 -0.402 0.000 1.018 31 E CA -2.398 53.801 56.400 -0.334 0.000 0.775 31 E CB 1.170 30.799 29.700 -0.118 0.000 1.378 31 E HN 0.295 nan 8.360 nan 0.000 0.401 32 P HA -0.042 nan 4.420 nan 0.000 0.264 32 P C -0.282 176.758 177.300 -0.434 0.000 1.173 32 P CA 0.403 63.196 63.100 -0.511 0.000 0.761 32 P CB 0.681 32.116 31.700 -0.441 0.000 0.794 33 K N 1.320 121.415 120.400 -0.508 0.000 2.521 33 K HA 0.192 4.512 4.320 -0.000 0.000 0.213 33 K C -0.691 175.604 176.600 -0.509 0.000 1.223 33 K CA 0.103 56.172 56.287 -0.363 0.000 1.013 33 K CB 0.843 33.256 32.500 -0.145 0.000 1.017 33 K HN 0.175 nan 8.250 nan 0.000 0.591 34 V N 2.647 122.130 119.914 -0.719 0.000 2.448 34 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 34 V C -0.999 174.683 176.094 -0.686 0.000 1.025 34 V CA -0.669 61.354 62.300 -0.463 0.000 0.859 34 V CB 1.003 32.697 31.823 -0.215 0.000 0.988 34 V HN 0.048 nan 8.190 nan 0.000 0.431 35 F N 1.648 121.599 119.950 0.002 0.000 2.561 35 F HA 0.510 5.037 4.527 -0.000 0.000 0.321 35 F C 0.090 175.909 175.800 0.032 0.000 1.065 35 F CA -0.938 57.068 58.000 0.011 0.000 0.934 35 F CB 1.513 40.515 39.000 0.003 0.000 1.215 35 F HN 0.386 nan 8.300 nan 0.000 0.471 36 D N 0.846 121.379 120.400 0.222 0.000 2.313 36 D HA 0.222 4.862 4.640 -0.000 0.000 0.239 36 D C -0.052 176.334 176.300 0.142 0.000 1.142 36 D CA -0.210 53.877 54.000 0.145 0.000 0.847 36 D CB 1.126 41.986 40.800 0.100 0.000 1.082 36 D HN 0.578 nan 8.370 nan 0.000 0.480 37 C N 3.355 122.737 119.300 0.137 0.000 2.855 37 C HA 0.642 5.102 4.460 -0.000 0.000 0.279 37 C C 1.134 176.127 174.990 0.005 0.000 1.270 37 C CA 0.198 59.266 59.018 0.083 0.000 1.702 37 C CB -1.259 26.598 27.740 0.195 0.000 1.949 37 C HN 0.872 nan 8.230 nan 0.000 0.618 38 G N 0.957 109.780 108.800 0.038 0.000 2.712 38 G HA2 0.039 3.999 3.960 -0.000 0.000 0.683 38 G HA3 0.039 3.999 3.960 -0.000 0.000 0.683 38 G C -0.418 174.513 174.900 0.052 0.000 1.320 38 G CA -0.165 44.954 45.100 0.030 0.000 0.847 38 G HN 0.189 nan 8.290 nan 0.000 0.553 39 D N -0.242 120.203 120.400 0.075 0.000 2.860 39 D HA -0.210 4.430 4.640 -0.000 0.000 0.229 39 D C 0.875 177.220 176.300 0.075 0.000 1.169 39 D CA 2.085 56.137 54.000 0.086 0.000 0.737 39 D CB -1.269 39.591 40.800 0.099 0.000 1.080 39 D HN 1.234 nan 8.370 nan 0.000 0.424 40 N N -1.296 117.446 118.700 0.070 0.000 2.758 40 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 40 N C -0.848 174.715 175.510 0.090 0.000 1.076 40 N CA 0.573 53.667 53.050 0.074 0.000 0.696 40 N CB -0.732 37.796 38.487 0.067 0.000 0.979 40 N HN 0.420 nan 8.380 nan 0.000 0.550 41 I N 0.827 121.461 120.570 0.107 0.000 2.498 41 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 41 I C 0.264 176.466 176.117 0.142 0.000 1.032 41 I CA -1.053 60.327 61.300 0.133 0.000 1.073 41 I CB 1.892 40.006 38.000 0.190 0.000 1.251 41 I HN -0.169 nan 8.210 nan 0.000 0.426 42 V N 4.143 124.130 119.914 0.122 0.000 2.581 42 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 42 V C -0.436 175.719 176.094 0.101 0.000 1.041 42 V CA -0.634 61.735 62.300 0.115 0.000 0.907 42 V CB 1.854 33.729 31.823 0.087 0.000 0.994 42 V HN 0.891 nan 8.190 nan 0.000 0.442 43 M N 3.251 122.920 119.600 0.114 0.000 2.470 43 M HA 0.759 5.239 4.480 -0.000 0.000 0.285 43 M C -1.605 174.759 176.300 0.107 0.000 1.213 43 M CA -0.187 55.154 55.300 0.069 0.000 0.901 43 M CB 2.362 34.957 32.600 -0.008 0.000 1.718 43 M HN 0.909 nan 8.290 nan 0.000 0.469 44 S N 2.255 117.987 115.700 0.052 0.000 2.575 44 S HA 0.865 5.335 4.470 -0.000 0.000 0.278 44 S C -1.520 173.090 174.600 0.017 0.000 1.139 44 S CA -0.326 57.908 58.200 0.058 0.000 0.954 44 S CB 1.779 64.984 63.200 0.007 0.000 1.054 44 S HN 0.931 nan 8.310 nan 0.000 0.483 45 A N 4.725 127.558 122.820 0.023 0.000 2.399 45 A HA 0.531 4.851 4.320 -0.000 0.000 0.327 45 A C -0.264 177.326 177.584 0.009 0.000 1.367 45 A CA -0.700 51.331 52.037 -0.011 0.000 0.842 45 A CB 0.180 19.137 19.000 -0.071 0.000 1.142 45 A HN 0.749 nan 8.150 nan 0.000 0.495 46 N N 1.986 120.690 118.700 0.007 0.000 2.430 46 N HA 0.639 5.379 4.740 -0.000 0.000 0.292 46 N C 0.547 176.060 175.510 0.006 0.000 1.051 46 N CA 1.065 54.115 53.050 -0.000 0.000 0.917 46 N CB 1.724 40.191 38.487 -0.033 0.000 1.164 46 N HN 0.828 nan 8.380 nan 0.000 0.484 47 G N 2.800 111.608 108.800 0.013 0.000 1.884 47 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.053 47 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.053 47 G C -1.314 173.672 174.900 0.142 0.000 0.780 47 G CA -0.615 44.486 45.100 0.003 0.000 1.118 47 G HN 0.455 nan 8.290 nan 0.000 0.344 48 F N 3.924 123.908 119.950 0.057 0.000 2.405 48 F HA 0.698 5.225 4.527 -0.000 0.000 0.358 48 F C 1.489 177.363 175.800 0.123 0.000 1.151 48 F CA -0.345 57.747 58.000 0.153 0.000 1.161 48 F CB 0.885 40.072 39.000 0.312 0.000 1.245 48 F HN 0.734 nan 8.300 nan 0.000 0.545 49 A N 5.477 128.204 122.820 -0.154 0.000 1.958 49 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 49 A C 2.348 179.691 177.584 -0.403 0.000 1.178 49 A CA 2.087 53.993 52.037 -0.218 0.000 0.642 49 A CB -1.215 17.722 19.000 -0.106 0.000 0.816 49 A HN 0.953 nan 8.150 nan 0.000 0.453 50 A N -0.498 121.813 122.820 -0.849 0.000 1.933 50 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 50 A C 1.813 179.157 177.584 -0.401 0.000 1.175 50 A CA 1.957 53.617 52.037 -0.628 0.000 0.628 50 A CB -0.515 18.056 19.000 -0.715 0.000 0.814 50 A HN 0.463 nan 8.150 nan 0.000 0.444 51 D N -0.550 119.597 120.400 -0.422 0.000 2.149 51 D HA -0.021 4.619 4.640 -0.000 0.000 0.201 51 D C 2.120 178.372 176.300 -0.081 0.000 0.972 51 D CA 1.315 55.347 54.000 0.054 0.000 0.835 51 D CB -0.596 40.467 40.800 0.439 0.000 0.966 51 D HN 0.401 nan 8.370 nan 0.000 0.476 52 G N 0.649 109.383 108.800 -0.111 0.000 2.418 52 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 52 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 52 G C 1.354 176.162 174.900 -0.154 0.000 1.158 52 G CA 0.720 45.755 45.100 -0.109 0.000 0.771 52 G HN 0.136 nan 8.290 nan 0.000 0.545 53 D N 0.909 121.213 120.400 -0.160 0.000 2.117 53 D HA 0.010 4.650 4.640 -0.000 0.000 0.198 53 D C 2.835 179.013 176.300 -0.204 0.000 0.982 53 D CA 1.171 55.058 54.000 -0.188 0.000 0.828 53 D CB -0.459 40.247 40.800 -0.156 0.000 0.967 53 D HN 0.280 nan 8.370 nan 0.000 0.464 54 A N 0.621 123.336 122.820 -0.175 0.000 1.902 54 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 54 A C 2.140 179.562 177.584 -0.270 0.000 1.181 54 A CA 1.026 52.975 52.037 -0.146 0.000 0.623 54 A CB -0.715 18.280 19.000 -0.009 0.000 0.818 54 A HN 0.234 nan 8.150 nan 0.000 0.443 55 L N -0.124 120.817 121.223 -0.470 0.000 1.976 55 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 55 L C 2.454 179.159 176.870 -0.275 0.000 1.071 55 L CA 2.038 56.541 54.840 -0.563 0.000 0.746 55 L CB -0.683 40.978 42.059 -0.663 0.000 0.890 55 L HN 0.155 nan 8.230 nan 0.000 0.432 56 V N -0.050 119.726 119.914 -0.229 0.000 2.324 56 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 56 V C 2.683 178.696 176.094 -0.136 0.000 1.060 56 V CA 2.282 64.492 62.300 -0.151 0.000 1.042 56 V CB -0.712 30.958 31.823 -0.255 0.000 0.650 56 V HN 0.524 nan 8.190 nan 0.000 0.450 57 K N -0.331 119.954 120.400 -0.192 0.000 2.057 57 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 57 K C 2.384 178.930 176.600 -0.089 0.000 1.049 57 K CA 1.669 57.864 56.287 -0.154 0.000 0.931 57 K CB -0.126 32.287 32.500 -0.145 0.000 0.714 57 K HN 0.251 nan 8.250 nan 0.000 0.440 58 R N -0.714 119.740 120.500 -0.078 0.000 2.092 58 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 58 R C 2.074 178.376 176.300 0.004 0.000 1.119 58 R CA 1.362 57.443 56.100 -0.032 0.000 0.970 58 R CB -0.251 30.027 30.300 -0.038 0.000 0.864 58 R HN 0.215 nan 8.270 nan 0.000 0.440 59 F N 1.306 121.168 119.950 -0.147 0.000 2.163 59 F HA -0.054 4.473 4.527 -0.000 0.000 0.297 59 F C 1.625 177.358 175.800 -0.111 0.000 1.094 59 F CA 1.432 59.348 58.000 -0.140 0.000 1.290 59 F CB -0.025 38.866 39.000 -0.182 0.000 1.017 59 F HN -0.162 nan 8.300 nan 0.000 0.483 60 K N 0.098 120.348 120.400 -0.251 0.000 2.063 60 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 60 K C 2.090 178.525 176.600 -0.275 0.000 1.048 60 K CA 1.494 57.590 56.287 -0.318 0.000 0.928 60 K CB -0.521 31.880 32.500 -0.165 0.000 0.713 60 K HN 0.367 nan 8.250 nan 0.000 0.442 61 N N 0.425 119.040 118.700 -0.142 0.000 2.309 61 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 61 N C 1.816 177.354 175.510 0.046 0.000 1.018 61 N CA 0.744 53.790 53.050 -0.007 0.000 0.876 61 N CB 0.138 38.672 38.487 0.078 0.000 0.972 61 N HN 0.039 nan 8.380 nan 0.000 0.434 62 S N 0.034 115.673 115.700 -0.101 0.000 2.356 62 S HA -0.061 4.409 4.470 -0.000 0.000 0.223 62 S C 2.085 176.575 174.600 -0.184 0.000 1.032 62 S CA 1.008 59.157 58.200 -0.086 0.000 1.005 62 S CB -0.293 62.826 63.200 -0.136 0.000 0.867 62 S HN 0.149 nan 8.310 nan 0.000 0.449 63 V N 2.382 122.008 119.914 -0.479 0.000 2.287 63 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 63 V C 2.578 178.347 176.094 -0.541 0.000 1.053 63 V CA 2.302 64.266 62.300 -0.559 0.000 1.027 63 V CB -0.759 30.678 31.823 -0.643 0.000 0.646 63 V HN 0.553 nan 8.190 nan 0.000 0.447 64 K N -1.166 118.991 120.400 -0.405 0.000 2.044 64 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 64 K C 1.976 178.218 176.600 -0.597 0.000 1.049 64 K CA 2.384 58.373 56.287 -0.497 0.000 0.927 64 K CB -0.310 31.938 32.500 -0.420 0.000 0.713 64 K HN 0.531 nan 8.250 nan 0.000 0.443 65 W N -0.219 120.952 121.300 -0.214 0.000 2.436 65 W HA -0.107 4.553 4.660 -0.000 0.000 0.284 65 W C 2.072 178.604 176.519 0.021 0.000 1.225 65 W CA 0.754 58.104 57.345 0.008 0.000 1.271 65 W CB -0.430 29.077 29.460 0.078 0.000 1.114 65 W HN 0.210 nan 8.180 nan 0.000 0.559 66 Y N 0.523 120.803 120.300 -0.033 0.000 2.165 66 Y HA -0.352 4.198 4.550 -0.000 0.000 0.286 66 Y C 2.633 178.524 175.900 -0.015 0.000 1.155 66 Y CA 2.318 60.382 58.100 -0.060 0.000 1.164 66 Y CB -0.809 37.529 38.460 -0.203 0.000 0.978 66 Y HN -0.045 nan 8.280 nan 0.000 0.513 67 H N -1.227 117.831 119.070 -0.019 0.000 2.321 67 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 67 H C 2.199 177.484 175.328 -0.072 0.000 1.087 67 H CA 1.728 57.700 56.048 -0.127 0.000 1.319 67 H CB -1.071 28.556 29.762 -0.225 0.000 1.379 67 H HN 0.323 nan 8.280 nan 0.000 0.501 68 F N 1.574 121.514 119.950 -0.016 0.000 2.120 68 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 68 F C 1.365 177.153 175.800 -0.022 0.000 1.095 68 F CA 1.096 59.040 58.000 -0.093 0.000 1.249 68 F CB -0.475 38.356 39.000 -0.282 0.000 0.995 68 F HN 0.129 nan 8.300 nan 0.000 0.480 69 D N -0.228 120.303 120.400 0.220 0.000 2.690 69 D HA -0.025 4.615 4.640 -0.000 0.000 0.236 69 D C 0.238 176.522 176.300 -0.026 0.000 1.218 69 D CA 0.158 54.227 54.000 0.115 0.000 0.829 69 D CB -1.045 39.849 40.800 0.155 0.000 1.009 69 D HN 0.358 nan 8.370 nan 0.000 0.482 70 N N 1.664 120.338 118.700 -0.043 0.000 3.170 70 N HA -0.026 4.714 4.740 -0.000 0.000 0.305 70 N C -0.440 175.052 175.510 -0.030 0.000 1.499 70 N CA -0.247 52.789 53.050 -0.022 0.000 1.110 70 N CB 0.168 38.641 38.487 -0.024 0.000 1.390 70 N HN -0.091 nan 8.380 nan 0.000 0.508 71 D N 0.703 121.091 120.400 -0.020 0.000 2.860 71 D HA -0.229 4.411 4.640 -0.000 0.000 0.229 71 D C 0.188 176.469 176.300 -0.031 0.000 1.169 71 D CA 1.147 55.101 54.000 -0.077 0.000 0.737 71 D CB -0.352 40.361 40.800 -0.145 0.000 1.080 71 D HN 0.630 nan 8.370 nan 0.000 0.424 72 K N 1.133 121.555 120.400 0.037 0.000 2.414 72 K HA 0.025 4.345 4.320 -0.000 0.000 0.272 72 K C 0.448 177.244 176.600 0.328 0.000 0.993 72 K CA -0.039 56.312 56.287 0.107 0.000 0.964 72 K CB 0.718 33.241 32.500 0.040 0.000 0.925 72 K HN -0.051 nan 8.250 nan 0.000 0.487 73 K N 3.982 124.538 120.400 0.260 0.000 2.249 73 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 73 K C -0.668 176.109 176.600 0.296 0.000 1.033 73 K CA -0.584 55.872 56.287 0.283 0.000 0.946 73 K CB 0.588 33.173 32.500 0.142 0.000 1.005 73 K HN 0.400 nan 8.250 nan 0.000 0.469 74 L N 4.951 126.266 121.223 0.154 0.000 2.342 74 L HA 0.120 4.460 4.340 -0.000 0.000 0.285 74 L C -0.363 176.469 176.870 -0.063 0.000 1.095 74 L CA 0.378 55.104 54.840 -0.190 0.000 0.843 74 L CB 0.376 42.161 42.059 -0.457 0.000 1.201 74 L HN 0.700 nan 8.230 nan 0.000 0.445 75 S N 3.599 119.281 115.700 -0.030 0.000 2.579 75 S HA 0.057 4.527 4.470 -0.000 0.000 0.275 75 S C 1.384 175.976 174.600 -0.013 0.000 1.345 75 S CA -0.422 57.785 58.200 0.011 0.000 1.031 75 S CB 0.631 63.852 63.200 0.035 0.000 0.892 75 S HN 0.674 nan 8.310 nan 0.000 0.529 76 I N 2.280 122.866 120.570 0.026 0.000 2.194 76 I HA -0.282 3.888 4.170 -0.000 0.000 0.246 76 I C 2.333 178.364 176.117 -0.142 0.000 1.093 76 I CA 2.042 63.348 61.300 0.011 0.000 1.355 76 I CB -0.693 37.386 38.000 0.133 0.000 1.046 76 I HN 0.930 nan 8.210 nan 0.000 0.413 77 N N -0.551 118.111 118.700 -0.062 0.000 2.188 77 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 77 N C 1.711 177.138 175.510 -0.138 0.000 1.018 77 N CA 1.783 54.761 53.050 -0.120 0.000 0.858 77 N CB -0.716 37.817 38.487 0.076 0.000 0.989 77 N HN 0.321 nan 8.380 nan 0.000 0.426 78 S N 0.697 116.343 115.700 -0.091 0.000 2.406 78 S HA 0.160 4.630 4.470 -0.000 0.000 0.228 78 S C 2.182 176.704 174.600 -0.131 0.000 1.020 78 S CA 0.719 58.862 58.200 -0.095 0.000 0.965 78 S CB -0.246 62.886 63.200 -0.113 0.000 0.798 78 S HN 0.647 nan 8.310 nan 0.000 0.488 79 A N 1.788 124.532 122.820 -0.128 0.000 1.873 79 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 79 A C 2.359 179.813 177.584 -0.217 0.000 1.186 79 A CA 1.624 53.633 52.037 -0.047 0.000 0.616 79 A CB -1.150 17.882 19.000 0.052 0.000 0.823 79 A HN 0.493 nan 8.150 nan 0.000 0.442 80 A N -0.019 122.603 122.820 -0.330 0.000 1.892 80 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 80 A C 2.201 179.506 177.584 -0.466 0.000 1.188 80 A CA 2.402 54.214 52.037 -0.375 0.000 0.631 80 A CB -0.494 17.991 19.000 -0.859 0.000 0.822 80 A HN 0.471 nan 8.150 nan 0.000 0.447 81 R N 0.520 120.820 120.500 -0.333 0.000 2.096 81 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 81 R C 1.948 178.248 176.300 0.000 0.000 1.127 81 R CA 2.066 58.080 56.100 -0.143 0.000 0.968 81 R CB -1.068 29.259 30.300 0.045 0.000 0.861 81 R HN 0.769 nan 8.270 nan 0.000 0.440 82 N N -0.454 118.222 118.700 -0.040 0.000 2.084 82 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 82 N C 1.459 176.963 175.510 -0.009 0.000 1.030 82 N CA 1.484 54.545 53.050 0.020 0.000 0.849 82 N CB 0.006 38.519 38.487 0.045 0.000 1.012 82 N HN 0.160 nan 8.380 nan 0.000 0.423 83 I N 1.429 121.874 120.570 -0.208 0.000 2.264 83 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 83 I C 2.536 178.518 176.117 -0.225 0.000 1.111 83 I CA 1.248 62.303 61.300 -0.409 0.000 1.382 83 I CB -1.481 35.894 38.000 -1.042 0.000 1.060 83 I HN 0.468 nan 8.210 nan 0.000 0.418 84 Q N 0.638 120.376 119.800 -0.102 0.000 2.096 84 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 84 Q C 2.238 178.246 176.000 0.013 0.000 0.982 84 Q CA 1.959 57.773 55.803 0.017 0.000 0.850 84 Q CB -0.098 28.633 28.738 -0.011 0.000 0.901 84 Q HN 0.540 nan 8.270 nan 0.000 0.422 85 H N -0.190 118.906 119.070 0.043 0.000 2.428 85 H HA -0.022 4.534 4.556 -0.000 0.000 0.296 85 H C 1.872 177.260 175.328 0.099 0.000 1.062 85 H CA 1.400 57.501 56.048 0.089 0.000 1.350 85 H CB 0.073 29.869 29.762 0.058 0.000 1.403 85 H HN 0.213 nan 8.280 nan 0.000 0.533 86 L N -0.340 120.974 121.223 0.153 0.000 2.027 86 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 86 L C 2.052 179.034 176.870 0.187 0.000 1.074 86 L CA 1.028 55.950 54.840 0.137 0.000 0.745 86 L CB -0.388 41.700 42.059 0.047 0.000 0.898 86 L HN 0.271 nan 8.230 nan 0.000 0.433 87 L N -1.661 119.641 121.223 0.132 0.000 2.005 87 L HA -0.263 4.077 4.340 -0.000 0.000 0.207 87 L C 2.516 179.451 176.870 0.107 0.000 1.072 87 L CA 1.404 56.350 54.840 0.177 0.000 0.744 87 L CB -0.601 41.530 42.059 0.121 0.000 0.895 87 L HN 0.166 nan 8.230 nan 0.000 0.433 88 Y N 0.723 121.019 120.300 -0.007 0.000 2.497 88 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 88 Y C 2.232 178.089 175.900 -0.070 0.000 1.137 88 Y CA 0.964 59.022 58.100 -0.069 0.000 1.285 88 Y CB -0.216 38.174 38.460 -0.118 0.000 0.991 88 Y HN 0.111 nan 8.280 nan 0.000 0.556 89 G N -0.394 108.432 108.800 0.044 0.000 2.471 89 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 89 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 89 G C 1.240 176.083 174.900 -0.095 0.000 1.125 89 G CA 0.406 45.520 45.100 0.022 0.000 0.775 89 G HN 0.293 nan 8.290 nan 0.000 0.548 90 K N -0.029 120.265 120.400 -0.178 0.000 2.832 90 K HA 0.214 4.534 4.320 -0.000 0.000 0.211 90 K C 1.675 178.091 176.600 -0.307 0.000 1.112 90 K CA -0.511 55.628 56.287 -0.247 0.000 1.108 90 K CB 0.660 32.882 32.500 -0.464 0.000 0.899 90 K HN 0.019 nan 8.250 nan 0.000 0.464 91 R N 0.287 120.445 120.500 -0.570 0.000 2.159 91 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 91 R C 0.522 176.361 176.300 -0.768 0.000 1.131 91 R CA 1.753 57.311 56.100 -0.903 0.000 0.982 91 R CB -0.108 29.201 30.300 -1.652 0.000 0.868 91 R HN 0.125 nan 8.270 nan 0.000 0.453 92 F N -1.432 118.463 119.950 -0.091 0.000 2.641 92 F HA 0.341 4.868 4.527 -0.000 0.000 0.302 92 F C -0.059 175.798 175.800 0.095 0.000 1.098 92 F CA -0.308 57.683 58.000 -0.015 0.000 1.318 92 F CB 0.499 39.483 39.000 -0.027 0.000 1.035 92 F HN -0.106 nan 8.300 nan 0.000 0.551 93 F N 1.381 121.324 119.950 -0.013 0.000 3.092 93 F HA 0.350 4.877 4.527 -0.000 0.000 0.431 93 F C -3.124 172.640 175.800 -0.060 0.000 1.096 93 F CA -3.111 54.882 58.000 -0.013 0.000 1.220 93 F CB -0.141 38.834 39.000 -0.043 0.000 2.714 93 F HN -0.194 nan 8.300 nan 0.000 0.590 94 P HA 0.026 nan 4.420 nan 0.000 0.268 94 P C -0.883 176.470 177.300 0.089 0.000 1.208 94 P CA 0.585 63.709 63.100 0.039 0.000 0.777 94 P CB 0.387 32.141 31.700 0.089 0.000 0.875 95 Y N 0.680 121.050 120.300 0.117 0.000 2.486 95 Y HA 0.094 4.644 4.550 -0.000 0.000 0.348 95 Y C 0.750 176.796 175.900 0.244 0.000 1.000 95 Y CA -0.263 57.934 58.100 0.160 0.000 1.253 95 Y CB 0.072 38.567 38.460 0.059 0.000 1.140 95 Y HN 0.357 nan 8.280 nan 0.000 0.526 96 Y N 5.587 126.055 120.300 0.280 0.000 2.758 96 Y HA 0.301 4.851 4.550 -0.000 0.000 0.351 96 Y C -0.134 175.845 175.900 0.131 0.000 1.214 96 Y CA -1.033 57.094 58.100 0.046 0.000 1.983 96 Y CB -0.871 37.425 38.460 -0.273 0.000 2.062 96 Y HN 0.317 nan 8.280 nan 0.000 0.416 97 V N 0.202 120.194 119.914 0.129 0.000 3.114 97 V HA 0.471 4.591 4.120 -0.000 0.000 0.308 97 V C -1.112 175.032 176.094 0.083 0.000 1.168 97 V CA -1.100 61.234 62.300 0.057 0.000 1.015 97 V CB 2.149 34.016 31.823 0.073 0.000 1.050 97 V HN 0.383 nan 8.190 nan 0.000 0.433 98 H N 2.354 121.403 119.070 -0.034 0.000 2.581 98 H HA 0.702 5.258 4.556 -0.000 0.000 0.308 98 H C -0.321 175.028 175.328 0.035 0.000 1.040 98 H CA 0.462 56.514 56.048 0.007 0.000 1.231 98 H CB 1.065 30.813 29.762 -0.023 0.000 1.396 98 H HN 1.188 nan 8.280 nan 0.000 0.467 99 T N 4.909 119.693 114.554 0.382 0.000 2.895 99 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 99 T C -0.174 174.725 174.700 0.330 0.000 1.014 99 T CA -0.722 61.493 62.100 0.193 0.000 1.037 99 T CB 0.495 69.327 68.868 -0.060 0.000 1.006 99 T HN 0.501 nan 8.240 nan 0.000 0.468 100 I N 4.380 125.050 120.570 0.167 0.000 2.647 100 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 100 I C -0.426 175.781 176.117 0.150 0.000 1.078 100 I CA -1.385 60.036 61.300 0.202 0.000 1.048 100 I CB 2.166 40.209 38.000 0.071 0.000 1.239 100 I HN 0.770 nan 8.210 nan 0.000 0.421 101 I N 1.985 122.687 120.570 0.219 0.000 2.934 101 I HA 1.016 5.186 4.170 -0.000 0.000 0.306 101 I C -0.880 175.338 176.117 0.168 0.000 1.110 101 I CA -0.612 60.772 61.300 0.140 0.000 1.019 101 I CB 2.309 40.352 38.000 0.071 0.000 1.227 101 I HN 0.607 nan 8.210 nan 0.000 0.434 102 A N 2.499 125.395 122.820 0.127 0.000 2.556 102 A HA 1.036 5.356 4.320 -0.000 0.000 0.294 102 A C -0.343 177.307 177.584 0.109 0.000 1.091 102 A CA -0.031 52.075 52.037 0.115 0.000 0.704 102 A CB 1.541 20.589 19.000 0.081 0.000 1.300 102 A HN 1.543 nan 8.150 nan 0.000 0.406 103 G N -0.782 108.074 108.800 0.094 0.000 2.441 103 G HA2 0.514 4.474 3.960 -0.000 0.000 0.225 103 G HA3 0.514 4.474 3.960 -0.000 0.000 0.225 103 G C -1.919 173.016 174.900 0.059 0.000 1.200 103 G CA -0.391 44.760 45.100 0.085 0.000 0.947 103 G HN 1.033 nan 8.290 nan 0.000 0.484 104 L N 1.578 122.838 121.223 0.062 0.000 2.381 104 L HA 0.477 4.817 4.340 -0.000 0.000 0.268 104 L C -0.335 176.568 176.870 0.054 0.000 0.997 104 L CA -1.119 53.743 54.840 0.037 0.000 0.818 104 L CB 2.112 44.193 42.059 0.036 0.000 1.310 104 L HN 0.844 nan 8.230 nan 0.000 0.416 105 D N 0.128 120.553 120.400 0.041 0.000 2.398 105 D HA -0.004 4.636 4.640 -0.000 0.000 0.264 105 D C 0.234 176.562 176.300 0.046 0.000 1.263 105 D CA -0.381 53.656 54.000 0.061 0.000 1.037 105 D CB 0.422 41.253 40.800 0.051 0.000 1.101 105 D HN 0.509 nan 8.370 nan 0.000 0.551 106 E N -0.054 120.175 120.200 0.048 0.000 2.357 106 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 106 E C -0.514 176.103 176.600 0.029 0.000 1.177 106 E CA -0.126 56.298 56.400 0.041 0.000 0.998 106 E CB -0.334 29.393 29.700 0.045 0.000 1.106 106 E HN 0.156 nan 8.360 nan 0.000 0.470 107 K N -1.397 118.984 120.400 -0.032 0.000 7.455 107 K HA -0.093 4.227 4.320 -0.000 0.000 0.613 107 K C 0.053 176.590 176.600 -0.105 0.000 2.565 107 K CA 0.637 56.874 56.287 -0.083 0.000 1.987 107 K CB -1.170 31.268 32.500 -0.103 0.000 2.328 107 K HN 0.368 nan 8.250 nan 0.000 0.309 108 G N 0.261 108.944 108.800 -0.195 0.000 2.398 108 G HA2 0.503 4.463 3.960 -0.000 0.000 0.246 108 G HA3 0.503 4.463 3.960 -0.000 0.000 0.246 108 G C -0.429 174.353 174.900 -0.198 0.000 1.289 108 G CA 0.335 45.298 45.100 -0.229 0.000 0.869 108 G HN 0.812 nan 8.290 nan 0.000 0.543 109 A N 1.550 124.299 122.820 -0.118 0.000 2.422 109 A HA 0.718 5.038 4.320 -0.000 0.000 0.302 109 A C -0.948 176.600 177.584 -0.061 0.000 1.041 109 A CA -0.491 51.481 52.037 -0.109 0.000 0.708 109 A CB 2.114 21.111 19.000 -0.005 0.000 1.257 109 A HN 1.007 nan 8.150 nan 0.000 0.414 110 V N 2.099 121.917 119.914 -0.160 0.000 2.656 110 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 110 V C -1.459 174.524 176.094 -0.186 0.000 1.051 110 V CA -0.402 61.853 62.300 -0.075 0.000 0.893 110 V CB 1.637 33.415 31.823 -0.076 0.000 0.999 110 V HN 0.820 nan 8.190 nan 0.000 0.426 111 Y N 2.006 122.313 120.300 0.012 0.000 2.406 111 Y HA 0.632 5.182 4.550 -0.000 0.000 0.340 111 Y C 0.270 176.165 175.900 -0.008 0.000 0.975 111 Y CA -0.494 57.583 58.100 -0.039 0.000 1.056 111 Y CB 2.500 40.956 38.460 -0.007 0.000 1.210 111 Y HN 0.677 nan 8.280 nan 0.000 0.448 112 S N 2.544 118.254 115.700 0.015 0.000 2.542 112 S HA 0.861 5.331 4.470 -0.000 0.000 0.293 112 S C -1.401 173.180 174.600 -0.031 0.000 1.089 112 S CA -0.632 57.667 58.200 0.164 0.000 0.961 112 S CB 1.291 64.625 63.200 0.223 0.000 1.062 112 S HN 0.312 nan 8.310 nan 0.000 0.483 113 F N 1.164 121.234 119.950 0.199 0.000 2.561 113 F HA 0.531 5.058 4.527 -0.000 0.000 0.321 113 F C 0.442 176.254 175.800 0.019 0.000 1.065 113 F CA -1.194 56.883 58.000 0.129 0.000 0.934 113 F CB 1.199 40.246 39.000 0.078 0.000 1.215 113 F HN 0.765 nan 8.300 nan 0.000 0.471 114 D N 2.011 122.519 120.400 0.180 0.000 2.312 114 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 114 D C -2.041 174.323 176.300 0.107 0.000 1.086 114 D CA -1.819 52.201 54.000 0.033 0.000 0.948 114 D CB 2.210 43.033 40.800 0.039 0.000 1.162 114 D HN 0.151 nan 8.370 nan 0.000 0.446 115 P HA -0.138 nan 4.420 nan 0.000 0.217 115 P C 0.892 178.269 177.300 0.129 0.000 1.148 115 P CA 1.131 64.300 63.100 0.115 0.000 0.828 115 P CB 0.123 31.902 31.700 0.132 0.000 0.783 116 V N -5.849 114.133 119.914 0.113 0.000 3.099 116 V HA 0.660 4.780 4.120 -0.000 0.000 0.356 116 V C 1.241 177.472 176.094 0.228 0.000 1.364 116 V CA 0.210 62.570 62.300 0.101 0.000 1.229 116 V CB -0.461 31.362 31.823 0.001 0.000 1.227 116 V HN 0.293 nan 8.190 nan 0.000 0.493 117 G N 0.019 108.964 108.800 0.243 0.000 2.195 117 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.224 117 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.224 117 G C 0.372 175.479 174.900 0.344 0.000 0.990 117 G CA 0.175 45.458 45.100 0.306 0.000 0.639 117 G HN 1.004 nan 8.290 nan 0.000 0.514 118 S N 0.827 116.674 115.700 0.245 0.000 2.498 118 S HA 0.597 5.067 4.470 -0.000 0.000 0.281 118 S C 0.018 174.725 174.600 0.177 0.000 1.265 118 S CA 0.320 58.619 58.200 0.165 0.000 1.071 118 S CB -0.120 63.123 63.200 0.071 0.000 0.894 118 S HN 1.414 nan 8.310 nan 0.000 0.491 119 Y N 1.803 122.034 120.300 -0.115 0.000 2.609 119 Y HA 0.887 5.437 4.550 -0.000 0.000 0.342 119 Y C -0.707 175.067 175.900 -0.210 0.000 1.058 119 Y CA -1.221 56.679 58.100 -0.333 0.000 1.055 119 Y CB 1.301 39.271 38.460 -0.817 0.000 1.292 119 Y HN 0.492 nan 8.280 nan 0.000 0.476 120 E N 1.141 121.200 120.200 -0.234 0.000 2.392 120 E HA 0.370 4.720 4.350 -0.000 0.000 0.279 120 E C -1.820 174.669 176.600 -0.185 0.000 0.964 120 E CA -0.883 55.373 56.400 -0.241 0.000 0.777 120 E CB 2.078 31.659 29.700 -0.198 0.000 1.249 120 E HN 0.762 nan 8.360 nan 0.000 0.449 121 R N 1.995 122.310 120.500 -0.309 0.000 2.349 121 R HA 0.494 4.834 4.340 -0.000 0.000 0.299 121 R C -0.579 175.494 176.300 -0.380 0.000 1.027 121 R CA -0.023 55.680 56.100 -0.661 0.000 0.958 121 R CB 0.721 30.541 30.300 -0.801 0.000 1.047 121 R HN 0.629 nan 8.270 nan 0.000 0.468 122 E N 1.568 121.559 120.200 -0.348 0.000 2.456 122 E HA 0.053 4.403 4.350 -0.000 0.000 0.276 122 E C -0.527 175.957 176.600 -0.193 0.000 0.981 122 E CA -0.800 55.471 56.400 -0.215 0.000 0.814 122 E CB 1.696 31.309 29.700 -0.145 0.000 1.382 122 E HN 0.412 nan 8.360 nan 0.000 0.459 123 Q N -0.110 119.606 119.800 -0.140 0.000 2.212 123 Q HA 0.087 4.427 4.340 -0.000 0.000 0.199 123 Q C -0.021 175.931 176.000 -0.080 0.000 0.950 123 Q CA 0.869 56.603 55.803 -0.114 0.000 0.863 123 Q CB 0.129 28.832 28.738 -0.058 0.000 0.944 123 Q HN 0.578 nan 8.270 nan 0.000 0.465 124 C N -2.192 117.064 119.300 -0.073 0.000 3.312 124 C HA 0.909 5.369 4.460 -0.000 0.000 0.332 124 C C -1.481 173.485 174.990 -0.040 0.000 1.340 124 C CA -1.384 57.605 59.018 -0.049 0.000 1.265 124 C CB 1.630 29.340 27.740 -0.050 0.000 1.563 124 C HN 0.292 nan 8.230 nan 0.000 0.471 125 R N 0.922 121.410 120.500 -0.020 0.000 2.764 125 R HA 0.688 5.028 4.340 -0.000 0.000 0.250 125 R C -1.277 175.011 176.300 -0.021 0.000 1.122 125 R CA 0.540 56.635 56.100 -0.009 0.000 1.022 125 R CB 0.878 31.185 30.300 0.012 0.000 1.266 125 R HN 2.132 nan 8.270 nan 0.000 0.454 126 A N 2.048 124.851 122.820 -0.028 0.000 2.312 126 A HA 0.870 5.190 4.320 -0.000 0.000 0.326 126 A C -0.294 177.220 177.584 -0.117 0.000 1.172 126 A CA -0.092 51.904 52.037 -0.068 0.000 0.821 126 A CB 1.431 20.390 19.000 -0.068 0.000 1.166 126 A HN 0.892 nan 8.150 nan 0.000 0.493 127 G N -0.486 108.186 108.800 -0.212 0.000 2.642 127 G HA2 0.809 4.769 3.960 -0.000 0.000 0.293 127 G HA3 0.809 4.769 3.960 -0.000 0.000 0.293 127 G C 0.081 174.860 174.900 -0.202 0.000 1.341 127 G CA 0.028 44.897 45.100 -0.385 0.000 0.916 127 G HN 2.278 nan 8.290 nan 0.000 0.474 128 G N -0.762 107.968 108.800 -0.117 0.000 2.627 128 G HA2 0.316 4.276 3.960 -0.000 0.000 0.214 128 G HA3 0.316 4.276 3.960 -0.000 0.000 0.214 128 G C 1.287 176.117 174.900 -0.117 0.000 1.331 128 G CA 0.704 45.747 45.100 -0.095 0.000 0.891 128 G HN 1.987 nan 8.290 nan 0.000 0.539 129 A N -0.701 122.008 122.820 -0.184 0.000 1.884 129 A HA 0.190 4.510 4.320 -0.000 0.000 0.219 129 A C 2.782 180.121 177.584 -0.407 0.000 1.197 129 A CA 3.983 55.827 52.037 -0.322 0.000 0.637 129 A CB -0.930 17.733 19.000 -0.562 0.000 0.827 129 A HN 2.514 nan 8.150 nan 0.000 0.450 130 A N -1.084 121.479 122.820 -0.428 0.000 2.278 130 A HA 0.550 4.870 4.320 -0.000 0.000 0.212 130 A C 2.044 179.541 177.584 -0.145 0.000 1.213 130 A CA 1.135 53.016 52.037 -0.260 0.000 0.840 130 A CB -0.763 18.067 19.000 -0.283 0.000 0.866 130 A HN 1.036 nan 8.150 nan 0.000 0.489 131 A N 0.922 123.671 122.820 -0.117 0.000 1.927 131 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 131 A C 2.485 180.053 177.584 -0.026 0.000 1.185 131 A CA 2.426 54.425 52.037 -0.063 0.000 0.639 131 A CB -1.017 17.976 19.000 -0.012 0.000 0.820 131 A HN 1.072 nan 8.150 nan 0.000 0.451 132 S N -0.851 114.846 115.700 -0.006 0.000 2.447 132 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 132 S C 1.546 176.151 174.600 0.008 0.000 1.006 132 S CA 1.489 59.696 58.200 0.011 0.000 0.957 132 S CB -0.386 62.829 63.200 0.025 0.000 0.773 132 S HN 0.278 nan 8.310 nan 0.000 0.507 133 L N 0.797 122.016 121.223 -0.006 0.000 2.202 133 L HA 0.334 4.674 4.340 -0.000 0.000 0.205 133 L C 2.359 179.214 176.870 -0.025 0.000 1.083 133 L CA 1.041 55.870 54.840 -0.017 0.000 0.790 133 L CB -0.402 41.640 42.059 -0.028 0.000 0.942 133 L HN 0.320 nan 8.230 nan 0.000 0.452 134 I N -2.147 118.398 120.570 -0.042 0.000 2.494 134 I HA -0.133 4.037 4.170 -0.000 0.000 0.250 134 I C 2.283 178.438 176.117 0.063 0.000 1.112 134 I CA 0.380 61.677 61.300 -0.005 0.000 1.438 134 I CB -0.265 37.672 38.000 -0.105 0.000 1.111 134 I HN 0.210 nan 8.210 nan 0.000 0.431 135 M N 1.080 120.692 119.600 0.020 0.000 2.082 135 M HA -0.141 4.339 4.480 -0.000 0.000 0.258 135 M C -0.276 176.044 176.300 0.033 0.000 1.069 135 M CA 2.315 57.627 55.300 0.019 0.000 1.102 135 M CB -2.255 30.351 32.600 0.010 0.000 1.336 135 M HN 0.009 nan 8.290 nan 0.000 0.404 136 P HA -0.192 nan 4.420 nan 0.000 0.215 136 P C 1.652 179.007 177.300 0.092 0.000 1.157 136 P CA 1.168 64.302 63.100 0.057 0.000 0.874 136 P CB -0.399 31.338 31.700 0.061 0.000 0.790 137 F N 0.141 120.071 119.950 -0.033 0.000 2.095 137 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 137 F C 1.811 177.591 175.800 -0.033 0.000 1.104 137 F CA 1.487 59.468 58.000 -0.031 0.000 1.232 137 F CB -1.113 37.861 39.000 -0.042 0.000 0.987 137 F HN -0.246 nan 8.300 nan 0.000 0.475 138 L N 0.536 121.681 121.223 -0.131 0.000 2.083 138 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 138 L C 2.154 178.896 176.870 -0.214 0.000 1.083 138 L CA 1.666 56.362 54.840 -0.239 0.000 0.752 138 L CB -1.285 40.714 42.059 -0.100 0.000 0.899 138 L HN 0.136 nan 8.230 nan 0.000 0.433 139 D N -1.166 119.160 120.400 -0.123 0.000 2.178 139 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 139 D C 1.910 178.140 176.300 -0.117 0.000 0.980 139 D CA 1.010 54.948 54.000 -0.105 0.000 0.842 139 D CB -0.108 40.662 40.800 -0.051 0.000 0.948 139 D HN 0.491 nan 8.370 nan 0.000 0.472 140 N N 0.023 118.651 118.700 -0.120 0.000 2.197 140 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 140 N C 1.451 176.901 175.510 -0.101 0.000 1.030 140 N CA 0.547 53.552 53.050 -0.075 0.000 0.851 140 N CB 0.316 38.785 38.487 -0.030 0.000 1.003 140 N HN -0.015 nan 8.380 nan 0.000 0.430 141 Q N 0.217 119.828 119.800 -0.316 0.000 2.398 141 Q HA 0.074 4.414 4.340 -0.000 0.000 0.204 141 Q C 1.819 177.605 176.000 -0.357 0.000 0.932 141 Q CA 0.440 56.059 55.803 -0.307 0.000 0.916 141 Q CB 0.636 28.976 28.738 -0.664 0.000 1.024 141 Q HN 0.303 nan 8.270 nan 0.000 0.504 142 V N 0.775 120.415 119.914 -0.457 0.000 3.048 142 V HA 0.057 4.177 4.120 -0.000 0.000 0.241 142 V C 0.997 176.619 176.094 -0.787 0.000 1.129 142 V CA 0.732 62.702 62.300 -0.550 0.000 1.128 142 V CB 0.156 31.788 31.823 -0.319 0.000 0.849 142 V HN 0.253 nan 8.190 nan 0.000 0.475 143 N N -0.607 117.751 118.700 -0.569 0.000 2.204 143 N HA 0.171 4.911 4.740 -0.000 0.000 0.219 143 N C 0.695 176.014 175.510 -0.318 0.000 1.151 143 N CA 0.031 52.800 53.050 -0.468 0.000 0.867 143 N CB 0.851 39.208 38.487 -0.217 0.000 1.043 143 N HN 0.263 nan 8.380 nan 0.000 0.516 144 F N 0.091 119.972 119.950 -0.115 0.000 2.309 144 F HA -0.379 4.148 4.527 -0.000 0.000 0.567 144 F C 0.680 176.439 175.800 -0.067 0.000 0.802 144 F CA 1.316 59.259 58.000 -0.095 0.000 1.402 144 F CB -1.461 37.487 39.000 -0.088 0.000 1.288 144 F HN 0.111 nan 8.300 nan 0.000 0.243 145 Y N 0.891 121.253 120.300 0.103 0.000 2.409 145 Y HA 0.598 5.148 4.550 -0.000 0.000 0.339 145 Y C 0.050 176.007 175.900 0.094 0.000 1.033 145 Y CA -1.264 56.873 58.100 0.063 0.000 1.094 145 Y CB 0.994 39.462 38.460 0.013 0.000 1.210 145 Y HN 0.124 nan 8.280 nan 0.000 0.456 146 L N 4.287 125.341 121.223 -0.281 0.000 2.456 146 L HA 0.246 4.586 4.340 -0.000 0.000 0.272 146 L C 0.525 177.625 176.870 0.382 0.000 1.189 146 L CA -0.377 54.504 54.840 0.069 0.000 0.846 146 L CB 0.322 42.359 42.059 -0.036 0.000 1.111 146 L HN 0.669 nan 8.230 nan 0.000 0.475 147 S N 1.311 117.160 115.700 0.248 0.000 2.652 147 S HA 0.161 4.631 4.470 -0.000 0.000 0.270 147 S C 0.897 175.533 174.600 0.059 0.000 1.243 147 S CA -0.638 57.678 58.200 0.193 0.000 0.999 147 S CB 1.887 65.127 63.200 0.067 0.000 0.973 147 S HN 0.471 nan 8.310 nan 0.000 0.544 148 V N 1.103 120.757 119.914 -0.433 0.000 2.469 148 V HA -0.166 3.954 4.120 -0.000 0.000 0.251 148 V C 2.161 178.113 176.094 -0.237 0.000 1.064 148 V CA 2.468 64.304 62.300 -0.774 0.000 1.066 148 V CB -1.131 30.111 31.823 -0.969 0.000 0.667 148 V HN 0.940 nan 8.190 nan 0.000 0.461 149 E N 0.004 120.124 120.200 -0.134 0.000 2.072 149 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 149 E C 2.167 178.760 176.600 -0.011 0.000 0.985 149 E CA 1.387 57.753 56.400 -0.056 0.000 0.801 149 E CB -0.289 29.390 29.700 -0.035 0.000 0.750 149 E HN 0.648 nan 8.360 nan 0.000 0.452 150 E N 0.115 120.325 120.200 0.016 0.000 2.150 150 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 150 E C 1.789 178.423 176.600 0.057 0.000 0.985 150 E CA 0.518 56.941 56.400 0.038 0.000 0.814 150 E CB -0.023 29.707 29.700 0.049 0.000 0.752 150 E HN 0.085 nan 8.360 nan 0.000 0.466 151 V N 0.755 120.728 119.914 0.098 0.000 2.379 151 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 151 V C 2.183 178.332 176.094 0.092 0.000 1.044 151 V CA 1.198 63.583 62.300 0.140 0.000 1.036 151 V CB -0.369 31.645 31.823 0.317 0.000 0.664 151 V HN 0.321 nan 8.190 nan 0.000 0.453 152 I N 0.117 120.715 120.570 0.046 0.000 2.361 152 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 152 I C 2.341 178.440 176.117 -0.029 0.000 1.133 152 I CA 1.627 62.928 61.300 0.002 0.000 1.413 152 I CB -1.106 36.880 38.000 -0.024 0.000 1.073 152 I HN 0.397 nan 8.210 nan 0.000 0.424 153 K N 0.529 120.927 120.400 -0.003 0.000 2.025 153 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 153 K C 2.195 178.829 176.600 0.057 0.000 1.049 153 K CA 0.969 57.257 56.287 0.001 0.000 0.933 153 K CB -0.138 32.373 32.500 0.018 0.000 0.714 153 K HN 0.240 nan 8.250 nan 0.000 0.438 154 L N 0.819 122.098 121.223 0.093 0.000 2.046 154 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 154 L C 2.364 179.365 176.870 0.218 0.000 1.077 154 L CA 0.942 55.887 54.840 0.175 0.000 0.747 154 L CB -0.531 41.573 42.059 0.075 0.000 0.896 154 L HN 0.018 nan 8.230 nan 0.000 0.432 155 V N -0.125 119.882 119.914 0.156 0.000 2.237 155 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 155 V C 2.610 178.851 176.094 0.245 0.000 1.046 155 V CA 1.793 64.227 62.300 0.223 0.000 1.007 155 V CB -0.633 31.281 31.823 0.152 0.000 0.638 155 V HN 0.417 nan 8.190 nan 0.000 0.445 156 R N -0.078 120.448 120.500 0.043 0.000 2.091 156 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 156 R C 2.086 178.404 176.300 0.030 0.000 1.136 156 R CA 1.875 57.945 56.100 -0.050 0.000 0.959 156 R CB -0.538 29.607 30.300 -0.258 0.000 0.856 156 R HN 0.506 nan 8.270 nan 0.000 0.437 157 D N -0.003 120.418 120.400 0.036 0.000 2.144 157 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 157 D C 1.933 178.189 176.300 -0.073 0.000 0.984 157 D CA 1.134 55.129 54.000 -0.008 0.000 0.834 157 D CB -0.151 40.667 40.800 0.032 0.000 0.955 157 D HN 0.015 nan 8.370 nan 0.000 0.465 158 S N -0.301 115.407 115.700 0.013 0.000 2.368 158 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 158 S C 1.731 176.204 174.600 -0.211 0.000 1.030 158 S CA 0.725 58.854 58.200 -0.118 0.000 0.999 158 S CB -0.280 62.926 63.200 0.010 0.000 0.844 158 S HN 0.228 nan 8.310 nan 0.000 0.459 159 F N 1.798 121.707 119.950 -0.067 0.000 2.293 159 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 159 F C 2.852 178.609 175.800 -0.072 0.000 1.089 159 F CA 1.277 59.237 58.000 -0.066 0.000 1.377 159 F CB -0.949 38.013 39.000 -0.064 0.000 1.051 159 F HN 0.262 nan 8.300 nan 0.000 0.511 160 T N -3.856 110.739 114.554 0.069 0.000 2.904 160 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 160 T C 2.127 176.804 174.700 -0.037 0.000 1.059 160 T CA 1.373 63.480 62.100 0.012 0.000 1.137 160 T CB -0.564 68.296 68.868 -0.014 0.000 0.879 160 T HN 0.086 nan 8.240 nan 0.000 0.467 161 S N 1.725 117.366 115.700 -0.099 0.000 2.357 161 S HA 0.198 4.668 4.470 -0.000 0.000 0.221 161 S C 2.664 177.201 174.600 -0.106 0.000 1.031 161 S CA 0.837 58.953 58.200 -0.139 0.000 0.982 161 S CB -0.805 62.240 63.200 -0.258 0.000 0.853 161 S HN 0.732 nan 8.310 nan 0.000 0.458 162 A N 1.333 124.073 122.820 -0.133 0.000 1.908 162 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 162 A C 2.273 179.850 177.584 -0.012 0.000 1.181 162 A CA 2.151 54.124 52.037 -0.106 0.000 0.627 162 A CB -1.416 17.445 19.000 -0.232 0.000 0.818 162 A HN 0.479 nan 8.150 nan 0.000 0.445 163 T N -0.059 114.501 114.554 0.010 0.000 2.881 163 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 163 T C 1.705 176.426 174.700 0.034 0.000 1.068 163 T CA 1.418 63.546 62.100 0.047 0.000 1.131 163 T CB -0.163 68.741 68.868 0.061 0.000 0.871 163 T HN 0.476 nan 8.240 nan 0.000 0.479 164 E N 0.837 121.042 120.200 0.008 0.000 2.112 164 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 164 E C 2.276 178.878 176.600 0.004 0.000 0.979 164 E CA 0.724 57.124 56.400 0.001 0.000 0.814 164 E CB 0.057 29.744 29.700 -0.021 0.000 0.762 164 E HN 0.286 nan 8.360 nan 0.000 0.460 165 R N -0.399 120.104 120.500 0.006 0.000 2.282 165 R HA 0.138 4.478 4.340 -0.000 0.000 0.195 165 R C 0.285 176.595 176.300 0.017 0.000 0.909 165 R CA 0.089 56.191 56.100 0.004 0.000 1.039 165 R CB 0.048 30.342 30.300 -0.010 0.000 1.015 165 R HN 0.183 nan 8.270 nan 0.000 0.513 166 H N 0.582 119.636 119.070 -0.027 0.000 2.505 166 H HA 0.213 4.769 4.556 -0.000 0.000 0.338 166 H C 1.516 176.838 175.328 -0.009 0.000 1.057 166 H CA -0.343 55.691 56.048 -0.022 0.000 1.202 166 H CB 1.201 30.941 29.762 -0.037 0.000 1.466 166 H HN -0.028 nan 8.280 nan 0.000 0.499 167 I N 0.929 121.497 120.570 -0.003 0.000 3.001 167 I HA -0.057 4.113 4.170 -0.000 0.000 0.268 167 I C 0.558 176.757 176.117 0.137 0.000 1.267 167 I CA 0.891 62.226 61.300 0.059 0.000 1.472 167 I CB 0.051 38.049 38.000 -0.003 0.000 1.089 167 I HN 0.585 nan 8.210 nan 0.000 0.468 168 Q N 1.092 121.092 119.800 0.334 0.000 2.319 168 Q HA 0.294 4.634 4.340 -0.000 0.000 0.202 168 Q C -0.034 176.026 176.000 0.101 0.000 0.896 168 Q CA -0.038 55.876 55.803 0.184 0.000 0.942 168 Q CB 1.135 29.975 28.738 0.170 0.000 1.083 168 Q HN 0.399 nan 8.270 nan 0.000 0.510 169 V N 0.304 120.287 119.914 0.115 0.000 2.483 169 V HA 0.815 4.935 4.120 -0.000 0.000 0.295 169 V C 0.436 176.588 176.094 0.097 0.000 1.035 169 V CA -0.193 62.153 62.300 0.076 0.000 0.896 169 V CB 1.355 33.198 31.823 0.033 0.000 0.986 169 V HN 0.399 nan 8.190 nan 0.000 0.447 170 G N 2.343 111.206 108.800 0.106 0.000 2.351 170 G HA2 0.401 4.361 3.960 -0.000 0.000 0.279 170 G HA3 0.401 4.361 3.960 -0.000 0.000 0.279 170 G C -0.647 174.311 174.900 0.096 0.000 1.297 170 G CA 0.292 45.449 45.100 0.095 0.000 0.886 170 G HN 0.549 nan 8.290 nan 0.000 0.493 171 D N -1.320 119.134 120.400 0.091 0.000 4.018 171 D HA -0.168 4.472 4.640 -0.000 0.000 0.207 171 D C 0.896 177.275 176.300 0.131 0.000 1.219 171 D CA 3.406 57.475 54.000 0.116 0.000 2.366 171 D CB -1.410 39.474 40.800 0.139 0.000 1.202 171 D HN 1.889 nan 8.370 nan 0.000 0.414 172 G N -0.271 108.608 108.800 0.132 0.000 2.677 172 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 172 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 172 G C -2.067 172.796 174.900 -0.061 0.000 1.435 172 G CA -0.249 44.884 45.100 0.055 0.000 0.826 172 G HN 0.327 nan 8.290 nan 0.000 0.491 173 L N -0.093 120.933 121.223 -0.328 0.000 2.381 173 L HA 0.846 5.186 4.340 -0.000 0.000 0.274 173 L C -0.629 176.121 176.870 -0.200 0.000 0.988 173 L CA -0.709 53.920 54.840 -0.351 0.000 0.824 173 L CB 2.100 43.879 42.059 -0.466 0.000 1.263 173 L HN 0.635 nan 8.230 nan 0.000 0.410 174 E N 4.704 124.856 120.200 -0.079 0.000 2.216 174 E HA 0.568 4.918 4.350 -0.000 0.000 0.260 174 E C -1.494 175.092 176.600 -0.024 0.000 0.880 174 E CA -0.543 55.915 56.400 0.096 0.000 0.765 174 E CB 1.284 31.109 29.700 0.208 0.000 1.174 174 E HN 0.688 nan 8.360 nan 0.000 0.417 175 I N 4.083 124.670 120.570 0.029 0.000 2.460 175 I HA 0.306 4.476 4.170 -0.000 0.000 0.298 175 I C -0.881 175.264 176.117 0.047 0.000 0.989 175 I CA -0.854 60.459 61.300 0.021 0.000 1.173 175 I CB 1.302 39.334 38.000 0.053 0.000 1.338 175 I HN 0.419 nan 8.210 nan 0.000 0.456 176 L N 6.947 128.195 121.223 0.042 0.000 2.319 176 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 176 L C -0.770 176.147 176.870 0.079 0.000 1.005 176 L CA -0.142 54.729 54.840 0.052 0.000 0.828 176 L CB 1.306 43.387 42.059 0.036 0.000 1.227 176 L HN 0.352 nan 8.230 nan 0.000 0.415 177 I N 4.284 124.904 120.570 0.084 0.000 2.336 177 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 177 I C -0.312 175.872 176.117 0.111 0.000 0.991 177 I CA -0.467 60.901 61.300 0.113 0.000 1.227 177 I CB 1.663 39.711 38.000 0.080 0.000 1.366 177 I HN 0.113 nan 8.210 nan 0.000 0.466 178 V N 5.279 125.282 119.914 0.147 0.000 2.448 178 V HA 0.766 4.886 4.120 -0.000 0.000 0.295 178 V C 0.182 176.368 176.094 0.153 0.000 1.025 178 V CA -0.413 61.962 62.300 0.125 0.000 0.859 178 V CB 1.545 33.432 31.823 0.107 0.000 0.988 178 V HN 0.937 nan 8.190 nan 0.000 0.431 179 T N 1.175 115.799 114.554 0.117 0.000 2.716 179 T HA 0.598 4.948 4.350 -0.000 0.000 0.286 179 T C -0.263 174.485 174.700 0.080 0.000 1.052 179 T CA -1.067 61.103 62.100 0.117 0.000 1.024 179 T CB 1.813 70.741 68.868 0.101 0.000 1.349 179 T HN 0.711 nan 8.240 nan 0.000 0.525 183 G N 0.306 109.133 108.800 0.044 0.000 2.337 183 G HA2 0.000 3.960 3.960 -0.000 0.000 0.197 183 G HA3 0.000 3.960 3.960 -0.000 0.000 0.197 183 G C -1.338 173.594 174.900 0.053 0.000 1.238 183 G CA -0.323 44.804 45.100 0.045 0.000 1.119 183 G HN 0.203 nan 8.290 nan 0.000 0.514 184 V N 1.211 121.154 119.914 0.049 0.000 2.384 184 V HA 0.754 4.874 4.120 -0.000 0.000 0.287 184 V C 0.554 176.674 176.094 0.043 0.000 1.020 184 V CA -0.373 61.959 62.300 0.054 0.000 0.850 184 V CB 1.364 33.221 31.823 0.057 0.000 0.987 184 V HN 0.924 nan 8.190 nan 0.000 0.436 185 R N 3.838 124.365 120.500 0.045 0.000 2.778 185 R HA 0.707 5.047 4.340 -0.000 0.000 0.277 185 R C -1.004 175.320 176.300 0.040 0.000 0.977 185 R CA -0.820 55.301 56.100 0.035 0.000 0.950 185 R CB 1.779 32.096 30.300 0.029 0.000 1.165 185 R HN 0.694 nan 8.270 nan 0.000 0.474 186 K N 1.854 122.275 120.400 0.034 0.000 2.378 186 K HA 0.324 4.644 4.320 -0.000 0.000 0.252 186 K C -1.232 175.393 176.600 0.043 0.000 0.931 186 K CA -0.694 55.619 56.287 0.043 0.000 0.794 186 K CB 2.445 34.968 32.500 0.038 0.000 1.181 186 K HN 0.523 nan 8.250 nan 0.000 0.425 187 E N 1.796 122.038 120.200 0.069 0.000 2.288 187 E HA 0.419 4.769 4.350 -0.000 0.000 0.268 187 E C -1.573 175.074 176.600 0.078 0.000 0.885 187 E CA -0.895 55.531 56.400 0.043 0.000 0.767 187 E CB 2.134 31.913 29.700 0.132 0.000 1.220 187 E HN 0.316 nan 8.360 nan 0.000 0.427 188 F N 2.253 122.033 119.950 -0.285 0.000 2.556 188 F HA 0.505 5.032 4.527 -0.000 0.000 0.314 188 F C -1.838 173.664 175.800 -0.497 0.000 1.106 188 F CA -0.546 57.318 58.000 -0.226 0.000 0.911 188 F CB 1.103 40.007 39.000 -0.160 0.000 1.190 188 F HN 0.370 nan 8.300 nan 0.000 0.448 189 Y N 3.264 122.949 120.300 -1.025 0.000 2.477 189 Y HA 0.383 4.933 4.550 -0.000 0.000 0.347 189 Y C -0.151 175.170 175.900 -0.965 0.000 0.981 189 Y CA -1.146 56.510 58.100 -0.740 0.000 1.033 189 Y CB 1.492 39.727 38.460 -0.375 0.000 1.245 189 Y HN 0.453 nan 8.280 nan 0.000 0.455 190 E N 2.928 122.903 120.200 -0.374 0.000 2.390 190 E HA 0.404 4.754 4.350 -0.000 0.000 0.261 190 E C -0.853 175.686 176.600 -0.101 0.000 1.076 190 E CA -0.069 56.216 56.400 -0.191 0.000 0.905 190 E CB 1.182 30.870 29.700 -0.021 0.000 0.984 190 E HN 0.541 nan 8.360 nan 0.000 0.427 191 L N 0.998 122.199 121.223 -0.037 0.000 2.376 191 L HA 0.367 4.707 4.340 -0.000 0.000 0.258 191 L C 0.064 176.953 176.870 0.032 0.000 1.013 191 L CA -1.045 53.797 54.840 0.003 0.000 0.822 191 L CB 1.858 43.929 42.059 0.020 0.000 1.388 191 L HN 0.243 nan 8.230 nan 0.000 0.413 192 K N 0.732 121.153 120.400 0.036 0.000 2.489 192 K HA 0.034 4.354 4.320 -0.000 0.000 0.278 192 K C 0.321 176.952 176.600 0.052 0.000 1.000 192 K CA 0.325 56.636 56.287 0.039 0.000 1.012 192 K CB 0.579 33.099 32.500 0.034 0.000 0.903 192 K HN 0.428 nan 8.250 nan 0.000 0.485 193 R N 1.606 122.137 120.500 0.052 0.000 2.359 193 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 193 R C 0.241 176.575 176.300 0.057 0.000 0.913 193 R CA -0.041 56.094 56.100 0.060 0.000 1.075 193 R CB -0.051 30.285 30.300 0.060 0.000 1.087 193 R HN 0.683 nan 8.270 nan 0.000 0.515 194 D N 0.000 120.431 120.400 0.051 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.030 54.000 0.050 0.000 0.868 194 D CB 0.000 40.825 40.800 0.041 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683