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 2gpl_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 0.000 176.053 176.000 0.088 0.000 1.003 -9 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 -9 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 -8 F N 3.391 123.322 119.950 -0.030 0.000 2.543 -8 F HA 0.267 4.794 4.527 -0.000 0.000 0.375 -8 F C 0.048 175.817 175.800 -0.051 0.000 1.075 -8 F CA 0.388 58.367 58.000 -0.036 0.000 1.225 -8 F CB 0.297 39.275 39.000 -0.036 0.000 1.099 -8 F HN 0.502 nan 8.300 nan 0.000 0.561 -7 N N 8.185 126.399 118.700 -0.811 0.000 2.476 -7 N HA 0.312 5.052 4.740 -0.000 0.000 0.257 -7 N C -1.845 172.938 175.510 -1.212 0.000 0.970 -7 N CA -1.888 50.710 53.050 -0.755 0.000 0.938 -7 N CB 1.443 39.707 38.487 -0.372 0.000 1.144 -7 N HN 0.392 nan 8.380 nan 0.000 0.500 -6 P HA -0.082 nan 4.420 nan 0.000 0.230 -6 P C -0.663 176.141 177.300 -0.826 0.000 1.158 -6 P CA 0.850 63.446 63.100 -0.840 0.000 0.769 -6 P CB 0.114 31.523 31.700 -0.484 0.000 0.807 -5 Y N -0.226 119.683 120.300 -0.652 0.000 2.496 -5 Y HA 0.655 5.205 4.550 -0.000 0.000 0.331 -5 Y C 1.225 176.584 175.900 -0.902 0.000 1.140 -5 Y CA -0.560 56.907 58.100 -1.055 0.000 1.166 -5 Y CB 1.990 39.910 38.460 -0.899 0.000 1.249 -5 Y HN -0.136 nan 8.280 nan 0.000 0.479 -4 G N 0.108 108.372 108.800 -0.893 0.000 2.682 -4 G HA2 0.422 4.382 3.960 -0.000 0.000 0.290 -4 G HA3 0.422 4.382 3.960 -0.000 0.000 0.290 -4 G C -2.327 172.643 174.900 0.117 0.000 1.425 -4 G CA -0.635 44.356 45.100 -0.182 0.000 0.807 -4 G HN 0.415 nan 8.290 nan 0.000 0.482 -3 D N -1.037 119.479 120.400 0.194 0.000 2.620 -3 D HA 0.317 4.957 4.640 -0.000 0.000 0.252 -3 D C -0.259 176.164 176.300 0.205 0.000 1.207 -3 D CA -0.642 53.504 54.000 0.244 0.000 0.884 -3 D CB 1.391 42.292 40.800 0.168 0.000 1.262 -3 D HN 0.186 nan 8.370 nan 0.000 0.552 -2 N N 2.042 120.873 118.700 0.219 0.000 2.276 -2 N HA 0.409 5.149 4.740 -0.000 0.000 0.212 -2 N C 0.732 176.303 175.510 0.101 0.000 1.127 -2 N CA 0.133 53.270 53.050 0.144 0.000 0.834 -2 N CB 0.974 39.538 38.487 0.128 0.000 1.014 -2 N HN 0.647 nan 8.380 nan 0.000 0.491 2 T N 0.864 115.443 114.554 0.041 0.000 0.948 2 T HA 0.025 4.375 4.350 -0.000 0.000 0.756 2 T C -0.743 174.046 174.700 0.148 0.000 1.014 2 T CA -0.271 61.841 62.100 0.020 0.000 3.907 2 T CB -0.422 68.399 68.868 -0.078 0.000 2.260 2 T HN 0.479 nan 8.240 nan 0.000 0.403 3 I N 0.229 120.839 120.570 0.067 0.000 2.846 3 I HA 0.986 5.156 4.170 -0.000 0.000 0.307 3 I C -1.281 174.901 176.117 0.108 0.000 1.053 3 I CA -1.481 59.891 61.300 0.120 0.000 1.050 3 I CB 2.064 40.061 38.000 -0.005 0.000 1.239 3 I HN 0.614 nan 8.210 nan 0.000 0.439 4 L N 2.936 124.266 121.223 0.177 0.000 2.493 4 L HA 0.886 5.226 4.340 -0.000 0.000 0.265 4 L C -0.780 176.149 176.870 0.098 0.000 0.954 4 L CA 0.053 54.973 54.840 0.132 0.000 0.844 4 L CB 2.042 44.245 42.059 0.239 0.000 1.302 4 L HN 0.895 nan 8.230 nan 0.000 0.405 5 G N 5.336 114.168 108.800 0.053 0.000 2.609 5 G HA2 0.698 4.658 3.960 -0.000 0.000 0.308 5 G HA3 0.698 4.658 3.960 -0.000 0.000 0.308 5 G C -1.442 173.473 174.900 0.024 0.000 1.369 5 G CA -0.336 44.790 45.100 0.042 0.000 0.958 5 G HN 0.569 nan 8.290 nan 0.000 0.499 6 I N 1.575 122.161 120.570 0.027 0.000 2.466 6 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 6 I C 0.209 176.277 176.117 -0.081 0.000 1.026 6 I CA -0.982 60.317 61.300 -0.002 0.000 1.078 6 I CB 2.411 40.440 38.000 0.048 0.000 1.249 6 I HN 0.562 nan 8.210 nan 0.000 0.429 7 A N 4.916 127.644 122.820 -0.152 0.000 2.249 7 A HA 0.755 5.075 4.320 -0.000 0.000 0.314 7 A C 0.364 177.616 177.584 -0.554 0.000 1.290 7 A CA -0.276 51.573 52.037 -0.314 0.000 0.893 7 A CB 0.515 19.365 19.000 -0.251 0.000 1.165 7 A HN 0.839 nan 8.150 nan 0.000 0.530 8 G N 0.690 108.838 108.800 -1.087 0.000 2.494 8 G HA2 0.415 4.375 3.960 -0.000 0.000 0.270 8 G HA3 0.415 4.375 3.960 -0.000 0.000 0.270 8 G C -0.025 174.319 174.900 -0.926 0.000 1.423 8 G CA -0.487 43.738 45.100 -1.459 0.000 1.055 8 G HN 0.807 nan 8.290 nan 0.000 0.536 9 E N -0.065 119.807 120.200 -0.546 0.000 2.316 9 E HA 0.410 4.760 4.350 -0.000 0.000 0.275 9 E C 1.098 177.610 176.600 -0.146 0.000 1.029 9 E CA 0.127 56.344 56.400 -0.304 0.000 0.871 9 E CB 0.146 29.787 29.700 -0.098 0.000 1.022 9 E HN 0.821 nan 8.360 nan 0.000 0.418 10 G N 3.378 112.188 108.800 0.016 0.000 3.476 10 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.699 10 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.699 10 G C -0.075 174.826 174.900 0.002 0.000 1.341 10 G CA 0.410 45.520 45.100 0.017 0.000 1.161 10 G HN 0.595 nan 8.290 nan 0.000 0.511 11 F N -0.253 119.683 119.950 -0.023 0.000 2.375 11 F HA 0.854 5.381 4.527 -0.000 0.000 0.317 11 F C 0.306 176.103 175.800 -0.005 0.000 1.124 11 F CA -0.683 57.316 58.000 -0.001 0.000 1.050 11 F CB 1.405 40.413 39.000 0.013 0.000 1.314 11 F HN 1.056 nan 8.300 nan 0.000 0.511 12 A N 0.689 123.530 122.820 0.035 0.000 2.589 12 A HA 0.622 4.942 4.320 -0.000 0.000 0.296 12 A C -0.297 177.365 177.584 0.130 0.000 1.062 12 A CA -0.049 51.949 52.037 -0.066 0.000 0.686 12 A CB 1.266 20.234 19.000 -0.054 0.000 1.282 12 A HN 1.670 nan 8.150 nan 0.000 0.404 13 V N -0.438 119.542 119.914 0.110 0.000 3.177 13 V HA 0.273 4.393 4.120 -0.000 0.000 0.219 13 V C 1.741 177.887 176.094 0.087 0.000 1.344 13 V CA 1.318 63.699 62.300 0.135 0.000 1.324 13 V CB -1.095 30.839 31.823 0.185 0.000 1.165 13 V HN 1.051 nan 8.190 nan 0.000 0.510 14 K N 1.931 122.433 120.400 0.169 0.000 2.893 14 K HA -0.268 4.052 4.320 -0.000 0.000 0.195 14 K C 0.574 177.256 176.600 0.137 0.000 0.965 14 K CA 1.961 58.328 56.287 0.133 0.000 0.818 14 K CB -0.584 31.955 32.500 0.064 0.000 1.316 14 K HN 1.920 nan 8.250 nan 0.000 0.535 15 A N -3.108 119.738 122.820 0.043 0.000 2.436 15 A HA 0.398 4.718 4.320 -0.000 0.000 0.681 15 A C -0.205 177.362 177.584 -0.029 0.000 0.159 15 A CA -0.314 51.702 52.037 -0.035 0.000 0.073 15 A CB -0.970 17.982 19.000 -0.081 0.000 3.940 15 A HN 0.646 nan 8.150 nan 0.000 0.545 16 G N 0.677 109.373 108.800 -0.174 0.000 2.718 16 G HA2 0.737 4.697 3.960 -0.000 0.000 0.295 16 G HA3 0.737 4.697 3.960 -0.000 0.000 0.295 16 G C -1.001 173.769 174.900 -0.217 0.000 1.421 16 G CA 0.327 45.375 45.100 -0.087 0.000 0.902 16 G HN 1.619 nan 8.290 nan 0.000 0.501 17 D N -0.959 119.412 120.400 -0.049 0.000 2.377 17 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 17 D C 1.122 177.419 176.300 -0.006 0.000 1.196 17 D CA 0.112 54.087 54.000 -0.043 0.000 0.962 17 D CB 1.201 42.080 40.800 0.131 0.000 1.127 17 D HN 0.491 nan 8.370 nan 0.000 0.471 18 T N -3.476 111.109 114.554 0.051 0.000 3.174 18 T HA 0.133 4.483 4.350 -0.000 0.000 0.269 18 T C 0.683 175.409 174.700 0.043 0.000 1.017 18 T CA -0.693 61.429 62.100 0.036 0.000 0.899 18 T CB -0.104 68.869 68.868 0.176 0.000 1.077 18 T HN 0.463 nan 8.240 nan 0.000 0.552 19 R N 1.731 122.268 120.500 0.062 0.000 2.349 19 R HA 0.376 4.716 4.340 -0.000 0.000 0.299 19 R C -0.886 175.442 176.300 0.046 0.000 1.027 19 R CA -0.542 55.599 56.100 0.067 0.000 0.958 19 R CB 0.492 30.843 30.300 0.083 0.000 1.047 19 R HN 0.201 nan 8.270 nan 0.000 0.468 20 N N 5.811 124.538 118.700 0.045 0.000 2.354 20 N HA 0.310 5.050 4.740 -0.000 0.000 0.287 20 N C -0.828 174.716 175.510 0.057 0.000 1.016 20 N CA -0.519 52.557 53.050 0.044 0.000 0.871 20 N CB 1.313 39.818 38.487 0.030 0.000 1.299 20 N HN 0.701 nan 8.380 nan 0.000 0.482 21 I N -0.529 120.079 120.570 0.062 0.000 3.206 21 I HA 0.672 4.842 4.170 -0.000 0.000 0.313 21 I C -1.020 175.138 176.117 0.069 0.000 1.103 21 I CA -0.539 60.798 61.300 0.061 0.000 0.985 21 I CB 2.535 40.564 38.000 0.048 0.000 1.240 21 I HN 0.206 nan 8.210 nan 0.000 0.464 22 T N 2.541 117.131 114.554 0.061 0.000 3.170 22 T HA 0.316 4.666 4.350 -0.000 0.000 0.315 22 T C -0.695 174.032 174.700 0.045 0.000 0.967 22 T CA -0.151 61.989 62.100 0.067 0.000 1.024 22 T CB 0.759 69.676 68.868 0.083 0.000 1.018 22 T HN 0.944 nan 8.240 nan 0.000 0.449 23 D N 1.442 121.846 120.400 0.006 0.000 3.996 23 D HA -0.229 4.411 4.640 -0.000 0.000 0.140 23 D C 0.388 176.591 176.300 -0.163 0.000 0.829 23 D CA 1.658 55.634 54.000 -0.039 0.000 1.111 23 D CB -0.708 40.145 40.800 0.088 0.000 0.516 23 D HN 0.698 nan 8.370 nan 0.000 0.517 24 Y N 0.647 120.975 120.300 0.048 0.000 2.524 24 Y HA 0.376 4.926 4.550 -0.000 0.000 0.266 24 Y C 0.851 176.778 175.900 0.047 0.000 1.180 24 Y CA 0.177 58.303 58.100 0.044 0.000 1.244 24 Y CB 0.862 39.342 38.460 0.033 0.000 1.125 24 Y HN -0.087 nan 8.280 nan 0.000 0.524 25 S N 0.326 116.112 115.700 0.142 0.000 2.593 25 S HA 0.530 5.000 4.470 -0.000 0.000 0.297 25 S C -0.364 174.287 174.600 0.085 0.000 1.112 25 S CA -0.592 57.675 58.200 0.112 0.000 1.043 25 S CB 1.035 64.293 63.200 0.097 0.000 1.054 25 S HN 0.051 nan 8.310 nan 0.000 0.516 26 I N 3.127 123.746 120.570 0.081 0.000 2.331 26 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 26 I C 0.569 176.727 176.117 0.068 0.000 0.998 26 I CA -0.461 60.883 61.300 0.073 0.000 1.267 26 I CB 1.228 39.273 38.000 0.075 0.000 1.386 26 I HN 0.623 nan 8.210 nan 0.000 0.476 27 N N 3.038 121.776 118.700 0.064 0.000 2.402 27 N HA 0.006 4.746 4.740 -0.000 0.000 0.174 27 N C 0.308 175.851 175.510 0.055 0.000 1.027 27 N CA 0.486 53.571 53.050 0.058 0.000 0.891 27 N CB 0.540 39.061 38.487 0.056 0.000 1.016 27 N HN 0.562 nan 8.380 nan 0.000 0.439 28 S N -0.883 114.851 115.700 0.057 0.000 2.543 28 S HA 0.375 4.845 4.470 -0.000 0.000 0.274 28 S C -0.217 174.430 174.600 0.078 0.000 1.149 28 S CA -0.689 57.548 58.200 0.062 0.000 0.866 28 S CB 1.382 64.608 63.200 0.043 0.000 1.111 28 S HN 0.022 nan 8.310 nan 0.000 0.457 29 R N 1.281 121.845 120.500 0.108 0.000 2.280 29 R HA 0.169 4.509 4.340 -0.000 0.000 0.195 29 R C -0.676 175.755 176.300 0.219 0.000 0.935 29 R CA 0.371 56.556 56.100 0.142 0.000 1.033 29 R CB 0.305 30.688 30.300 0.139 0.000 0.964 29 R HN 0.592 nan 8.270 nan 0.000 0.489 30 Y N 0.965 121.293 120.300 0.046 0.000 2.541 30 Y HA 0.257 4.807 4.550 -0.000 0.000 0.350 30 Y C -1.519 174.388 175.900 0.011 0.000 1.075 30 Y CA -1.317 56.800 58.100 0.029 0.000 1.302 30 Y CB 0.874 39.319 38.460 -0.026 0.000 1.094 30 Y HN -0.178 nan 8.280 nan 0.000 0.579 31 E N 6.796 126.758 120.200 -0.398 0.000 2.518 31 E HA 0.488 4.838 4.350 -0.000 0.000 0.240 31 E C -2.904 173.463 176.600 -0.387 0.000 0.996 31 E CA -2.429 53.771 56.400 -0.332 0.000 0.768 31 E CB 1.069 30.700 29.700 -0.115 0.000 1.329 31 E HN 0.287 nan 8.360 nan 0.000 0.408 32 P HA -0.050 nan 4.420 nan 0.000 0.263 32 P C -0.304 176.732 177.300 -0.440 0.000 1.168 32 P CA 0.383 63.194 63.100 -0.481 0.000 0.759 32 P CB 0.693 32.147 31.700 -0.411 0.000 0.782 33 K N 1.411 121.506 120.400 -0.507 0.000 2.481 33 K HA 0.191 4.511 4.320 -0.000 0.000 0.210 33 K C -0.641 175.587 176.600 -0.619 0.000 1.161 33 K CA 0.110 56.137 56.287 -0.433 0.000 1.023 33 K CB 0.813 33.210 32.500 -0.173 0.000 0.971 33 K HN 0.176 nan 8.250 nan 0.000 0.577 34 V N 2.659 122.128 119.914 -0.742 0.000 2.417 34 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 34 V C -0.966 174.721 176.094 -0.678 0.000 1.024 34 V CA -0.689 61.315 62.300 -0.493 0.000 0.861 34 V CB 0.962 32.650 31.823 -0.226 0.000 0.985 34 V HN 0.036 nan 8.190 nan 0.000 0.436 35 F N 1.675 121.625 119.950 0.000 0.000 2.546 35 F HA 0.504 5.031 4.527 -0.000 0.000 0.320 35 F C 0.148 175.966 175.800 0.029 0.000 1.076 35 F CA -0.980 57.026 58.000 0.010 0.000 0.928 35 F CB 1.428 40.430 39.000 0.003 0.000 1.189 35 F HN 0.385 nan 8.300 nan 0.000 0.465 36 D N 0.937 121.470 120.400 0.222 0.000 2.316 36 D HA 0.212 4.852 4.640 -0.000 0.000 0.245 36 D C -0.037 176.343 176.300 0.134 0.000 1.171 36 D CA -0.179 53.905 54.000 0.141 0.000 0.856 36 D CB 1.066 41.924 40.800 0.097 0.000 1.090 36 D HN 0.581 nan 8.370 nan 0.000 0.476 37 C N 3.329 122.705 119.300 0.128 0.000 2.855 37 C HA 0.647 5.107 4.460 -0.000 0.000 0.279 37 C C 1.106 176.090 174.990 -0.010 0.000 1.270 37 C CA 0.187 59.246 59.018 0.068 0.000 1.702 37 C CB -1.228 26.615 27.740 0.171 0.000 1.949 37 C HN 0.871 nan 8.230 nan 0.000 0.618 38 G N 0.955 109.770 108.800 0.026 0.000 2.707 38 G HA2 0.065 4.025 3.960 -0.000 0.000 0.686 38 G HA3 0.065 4.025 3.960 -0.000 0.000 0.686 38 G C -0.440 174.483 174.900 0.038 0.000 1.315 38 G CA -0.170 44.941 45.100 0.018 0.000 0.832 38 G HN 0.194 nan 8.290 nan 0.000 0.573 39 D N -0.279 120.157 120.400 0.061 0.000 2.860 39 D HA -0.208 4.432 4.640 -0.000 0.000 0.229 39 D C 0.863 177.199 176.300 0.061 0.000 1.169 39 D CA 2.105 56.148 54.000 0.071 0.000 0.737 39 D CB -1.234 39.615 40.800 0.081 0.000 1.080 39 D HN 1.254 nan 8.370 nan 0.000 0.424 40 N N -1.160 117.575 118.700 0.058 0.000 2.758 40 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 40 N C -0.894 174.662 175.510 0.078 0.000 1.076 40 N CA 0.609 53.697 53.050 0.063 0.000 0.696 40 N CB -0.755 37.767 38.487 0.057 0.000 0.979 40 N HN 0.432 nan 8.380 nan 0.000 0.550 41 I N 1.006 121.633 120.570 0.094 0.000 2.466 41 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 41 I C 0.291 176.487 176.117 0.132 0.000 1.026 41 I CA -1.039 60.334 61.300 0.121 0.000 1.078 41 I CB 1.868 39.973 38.000 0.175 0.000 1.249 41 I HN -0.160 nan 8.210 nan 0.000 0.429 42 V N 4.184 124.165 119.914 0.112 0.000 2.581 42 V HA 0.758 4.878 4.120 -0.000 0.000 0.303 42 V C -0.396 175.752 176.094 0.090 0.000 1.041 42 V CA -0.638 61.725 62.300 0.106 0.000 0.907 42 V CB 1.846 33.715 31.823 0.077 0.000 0.994 42 V HN 0.889 nan 8.190 nan 0.000 0.442 43 M N 3.232 122.894 119.600 0.103 0.000 2.520 43 M HA 0.781 5.261 4.480 -0.000 0.000 0.283 43 M C -1.413 174.937 176.300 0.083 0.000 1.237 43 M CA -0.211 55.121 55.300 0.054 0.000 0.885 43 M CB 2.388 34.985 32.600 -0.005 0.000 1.727 43 M HN 0.933 nan 8.290 nan 0.000 0.468 44 S N 2.052 117.766 115.700 0.024 0.000 2.572 44 S HA 0.853 5.323 4.470 -0.000 0.000 0.274 44 S C -1.644 172.950 174.600 -0.009 0.000 1.150 44 S CA -0.302 57.913 58.200 0.025 0.000 0.944 44 S CB 1.814 64.996 63.200 -0.032 0.000 1.071 44 S HN 0.948 nan 8.310 nan 0.000 0.479 45 A N 4.706 127.536 122.820 0.016 0.000 2.536 45 A HA 0.489 4.809 4.320 -0.000 0.000 0.329 45 A C -0.157 177.438 177.584 0.019 0.000 1.321 45 A CA -0.700 51.330 52.037 -0.012 0.000 0.804 45 A CB 0.086 19.054 19.000 -0.053 0.000 1.126 45 A HN 0.790 nan 8.150 nan 0.000 0.480 46 N N 1.672 120.376 118.700 0.007 0.000 2.524 46 N HA 0.570 5.310 4.740 -0.000 0.000 0.283 46 N C 0.724 176.273 175.510 0.065 0.000 1.142 46 N CA 1.277 54.341 53.050 0.023 0.000 0.984 46 N CB 1.407 39.882 38.487 -0.020 0.000 1.155 46 N HN 0.836 nan 8.380 nan 0.000 0.467 47 G N 2.543 111.405 108.800 0.103 0.000 1.781 47 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.082 47 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.082 47 G C -1.213 173.875 174.900 0.314 0.000 0.919 47 G CA -0.597 44.607 45.100 0.174 0.000 1.202 47 G HN 0.497 nan 8.290 nan 0.000 0.393 48 F N 3.896 123.995 119.950 0.248 0.000 2.368 48 F HA 0.718 5.245 4.527 -0.000 0.000 0.362 48 F C 1.475 177.384 175.800 0.180 0.000 1.137 48 F CA -0.253 57.901 58.000 0.257 0.000 1.161 48 F CB 0.874 40.106 39.000 0.386 0.000 1.265 48 F HN 0.831 nan 8.300 nan 0.000 0.530 49 A N 5.468 128.221 122.820 -0.110 0.000 1.940 49 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 49 A C 2.363 179.713 177.584 -0.391 0.000 1.190 49 A CA 2.312 54.234 52.037 -0.191 0.000 0.647 49 A CB -1.281 17.667 19.000 -0.087 0.000 0.821 49 A HN 0.979 nan 8.150 nan 0.000 0.457 50 A N -0.558 121.740 122.820 -0.870 0.000 1.902 50 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 50 A C 1.836 179.181 177.584 -0.399 0.000 1.181 50 A CA 2.017 53.658 52.037 -0.660 0.000 0.623 50 A CB -0.585 17.952 19.000 -0.771 0.000 0.818 50 A HN 0.471 nan 8.150 nan 0.000 0.443 51 D N -0.559 119.593 120.400 -0.414 0.000 2.149 51 D HA -0.025 4.615 4.640 -0.000 0.000 0.201 51 D C 2.119 178.450 176.300 0.052 0.000 0.972 51 D CA 1.325 55.400 54.000 0.124 0.000 0.835 51 D CB -0.642 40.448 40.800 0.484 0.000 0.966 51 D HN 0.404 nan 8.370 nan 0.000 0.476 52 G N 0.656 109.438 108.800 -0.030 0.000 2.418 52 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 52 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 52 G C 1.340 176.195 174.900 -0.074 0.000 1.158 52 G CA 0.822 45.901 45.100 -0.036 0.000 0.771 52 G HN 0.144 nan 8.290 nan 0.000 0.545 53 D N 0.805 121.150 120.400 -0.091 0.000 2.117 53 D HA 0.034 4.674 4.640 -0.000 0.000 0.198 53 D C 2.819 179.042 176.300 -0.128 0.000 0.982 53 D CA 1.137 55.065 54.000 -0.121 0.000 0.828 53 D CB -0.444 40.288 40.800 -0.113 0.000 0.967 53 D HN 0.285 nan 8.370 nan 0.000 0.464 54 A N 0.509 123.283 122.820 -0.077 0.000 1.902 54 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 54 A C 2.119 179.633 177.584 -0.117 0.000 1.181 54 A CA 1.007 53.028 52.037 -0.027 0.000 0.623 54 A CB -0.741 18.335 19.000 0.128 0.000 0.818 54 A HN 0.229 nan 8.150 nan 0.000 0.443 55 L N -0.121 120.934 121.223 -0.280 0.000 1.976 55 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 55 L C 2.485 179.222 176.870 -0.222 0.000 1.071 55 L CA 2.061 56.629 54.840 -0.452 0.000 0.746 55 L CB -0.679 41.008 42.059 -0.620 0.000 0.890 55 L HN 0.166 nan 8.230 nan 0.000 0.432 56 V N -0.063 119.745 119.914 -0.177 0.000 2.324 56 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 56 V C 2.659 178.686 176.094 -0.111 0.000 1.060 56 V CA 2.272 64.505 62.300 -0.112 0.000 1.042 56 V CB -0.739 30.971 31.823 -0.188 0.000 0.650 56 V HN 0.535 nan 8.190 nan 0.000 0.450 57 K N -0.269 120.035 120.400 -0.160 0.000 2.057 57 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 57 K C 2.380 178.938 176.600 -0.070 0.000 1.049 57 K CA 1.569 57.777 56.287 -0.131 0.000 0.931 57 K CB -0.109 32.319 32.500 -0.120 0.000 0.714 57 K HN 0.266 nan 8.250 nan 0.000 0.440 58 R N -0.594 119.876 120.500 -0.050 0.000 2.075 58 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 58 R C 2.134 178.441 176.300 0.012 0.000 1.126 58 R CA 1.549 57.641 56.100 -0.014 0.000 0.963 58 R CB -0.328 29.963 30.300 -0.015 0.000 0.858 58 R HN 0.225 nan 8.270 nan 0.000 0.435 59 F N 1.539 121.402 119.950 -0.144 0.000 2.134 59 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 59 F C 1.649 177.381 175.800 -0.112 0.000 1.097 59 F CA 1.561 59.475 58.000 -0.144 0.000 1.264 59 F CB -0.084 38.802 39.000 -0.190 0.000 1.001 59 F HN -0.144 nan 8.300 nan 0.000 0.479 60 K N 0.143 120.379 120.400 -0.274 0.000 2.032 60 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 60 K C 2.144 178.566 176.600 -0.296 0.000 1.048 60 K CA 1.664 57.737 56.287 -0.356 0.000 0.927 60 K CB -0.572 31.818 32.500 -0.182 0.000 0.712 60 K HN 0.405 nan 8.250 nan 0.000 0.441 61 N N 0.281 118.893 118.700 -0.146 0.000 2.223 61 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 61 N C 1.863 177.395 175.510 0.037 0.000 1.016 61 N CA 0.821 53.865 53.050 -0.010 0.000 0.863 61 N CB 0.063 38.599 38.487 0.082 0.000 0.983 61 N HN 0.038 nan 8.380 nan 0.000 0.429 62 S N -0.046 115.602 115.700 -0.087 0.000 2.382 62 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 62 S C 2.001 176.496 174.600 -0.176 0.000 1.027 62 S CA 0.870 59.029 58.200 -0.068 0.000 0.991 62 S CB -0.149 62.994 63.200 -0.094 0.000 0.823 62 S HN 0.176 nan 8.310 nan 0.000 0.469 63 V N 1.933 121.574 119.914 -0.455 0.000 2.343 63 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 63 V C 2.490 178.262 176.094 -0.536 0.000 1.051 63 V CA 2.126 64.098 62.300 -0.547 0.000 1.036 63 V CB -0.674 30.770 31.823 -0.632 0.000 0.654 63 V HN 0.510 nan 8.190 nan 0.000 0.451 64 K N -0.949 119.207 120.400 -0.406 0.000 2.009 64 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 64 K C 1.973 178.199 176.600 -0.623 0.000 1.049 64 K CA 2.319 58.297 56.287 -0.516 0.000 0.929 64 K CB -0.309 31.913 32.500 -0.464 0.000 0.714 64 K HN 0.514 nan 8.250 nan 0.000 0.440 65 W N -0.160 121.005 121.300 -0.225 0.000 2.425 65 W HA -0.111 4.549 4.660 -0.000 0.000 0.277 65 W C 2.035 178.554 176.519 0.001 0.000 1.231 65 W CA 0.704 58.043 57.345 -0.009 0.000 1.248 65 W CB -0.395 29.111 29.460 0.076 0.000 1.117 65 W HN 0.230 nan 8.180 nan 0.000 0.568 66 Y N 0.483 120.747 120.300 -0.060 0.000 2.128 66 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 66 Y C 2.658 178.534 175.900 -0.040 0.000 1.154 66 Y CA 2.305 60.355 58.100 -0.084 0.000 1.149 66 Y CB -0.794 37.526 38.460 -0.233 0.000 0.976 66 Y HN -0.049 nan 8.280 nan 0.000 0.505 67 H N -1.245 117.811 119.070 -0.022 0.000 2.353 67 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 67 H C 2.183 177.467 175.328 -0.073 0.000 1.090 67 H CA 1.670 57.646 56.048 -0.120 0.000 1.327 67 H CB -0.976 28.660 29.762 -0.211 0.000 1.383 67 H HN 0.331 nan 8.280 nan 0.000 0.508 68 F N 1.636 121.575 119.950 -0.018 0.000 2.095 68 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 68 F C 1.440 177.229 175.800 -0.019 0.000 1.104 68 F CA 1.048 58.999 58.000 -0.081 0.000 1.232 68 F CB -0.526 38.337 39.000 -0.227 0.000 0.987 68 F HN 0.109 nan 8.300 nan 0.000 0.475 69 D N -0.193 120.338 120.400 0.218 0.000 2.504 69 D HA -0.045 4.595 4.640 -0.000 0.000 0.243 69 D C 0.248 176.520 176.300 -0.047 0.000 1.203 69 D CA 0.214 54.273 54.000 0.099 0.000 0.847 69 D CB -1.192 39.681 40.800 0.122 0.000 0.973 69 D HN 0.380 nan 8.370 nan 0.000 0.490 70 N N 1.531 120.207 118.700 -0.039 0.000 3.025 70 N HA -0.027 4.713 4.740 -0.000 0.000 0.315 70 N C -0.444 175.056 175.510 -0.016 0.000 1.511 70 N CA -0.247 52.794 53.050 -0.015 0.000 1.097 70 N CB 0.140 38.616 38.487 -0.018 0.000 1.395 70 N HN -0.103 nan 8.380 nan 0.000 0.511 71 D N 0.595 120.994 120.400 -0.001 0.000 2.931 71 D HA -0.229 4.411 4.640 -0.000 0.000 0.228 71 D C 0.086 176.387 176.300 0.003 0.000 1.180 71 D CA 1.112 55.077 54.000 -0.058 0.000 0.784 71 D CB -0.392 40.324 40.800 -0.139 0.000 1.093 71 D HN 0.614 nan 8.370 nan 0.000 0.421 72 K N 1.357 121.808 120.400 0.085 0.000 2.448 72 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 72 K C 0.451 177.277 176.600 0.376 0.000 1.009 72 K CA -0.037 56.344 56.287 0.157 0.000 0.995 72 K CB 0.675 33.239 32.500 0.106 0.000 0.917 72 K HN -0.030 nan 8.250 nan 0.000 0.481 73 K N 4.306 124.859 120.400 0.254 0.000 2.401 73 K HA 0.017 4.337 4.320 -0.000 0.000 0.278 73 K C -0.526 176.220 176.600 0.242 0.000 1.018 73 K CA -0.487 55.955 56.287 0.257 0.000 0.981 73 K CB 0.454 33.029 32.500 0.125 0.000 0.933 73 K HN 0.420 nan 8.250 nan 0.000 0.477 74 L N 5.080 126.360 121.223 0.095 0.000 2.342 74 L HA 0.107 4.447 4.340 -0.000 0.000 0.285 74 L C -0.500 176.312 176.870 -0.098 0.000 1.095 74 L CA 0.415 55.109 54.840 -0.244 0.000 0.843 74 L CB 0.335 42.106 42.059 -0.480 0.000 1.201 74 L HN 0.680 nan 8.230 nan 0.000 0.445 75 S N 4.055 119.717 115.700 -0.064 0.000 2.562 75 S HA 0.075 4.545 4.470 -0.000 0.000 0.281 75 S C 1.512 176.087 174.600 -0.043 0.000 1.333 75 S CA -0.391 57.800 58.200 -0.014 0.000 1.052 75 S CB 0.548 63.757 63.200 0.015 0.000 0.884 75 S HN 0.768 nan 8.310 nan 0.000 0.506 76 I N 1.965 122.531 120.570 -0.006 0.000 2.335 76 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 76 I C 2.319 178.311 176.117 -0.208 0.000 1.129 76 I CA 1.749 63.026 61.300 -0.039 0.000 1.402 76 I CB -0.286 37.754 38.000 0.067 0.000 1.069 76 I HN 0.895 nan 8.210 nan 0.000 0.424 77 N N -0.187 118.437 118.700 -0.127 0.000 2.188 77 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 77 N C 1.685 177.093 175.510 -0.170 0.000 1.018 77 N CA 1.649 54.586 53.050 -0.187 0.000 0.858 77 N CB -0.575 37.942 38.487 0.049 0.000 0.989 77 N HN 0.225 nan 8.380 nan 0.000 0.426 78 S N 0.902 116.537 115.700 -0.108 0.000 2.371 78 S HA 0.116 4.586 4.470 -0.000 0.000 0.224 78 S C 2.212 176.730 174.600 -0.136 0.000 1.029 78 S CA 0.897 59.037 58.200 -0.100 0.000 0.978 78 S CB -0.361 62.772 63.200 -0.112 0.000 0.833 78 S HN 0.646 nan 8.310 nan 0.000 0.466 79 A N 1.682 124.416 122.820 -0.143 0.000 1.902 79 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 79 A C 2.346 179.816 177.584 -0.190 0.000 1.181 79 A CA 1.753 53.759 52.037 -0.052 0.000 0.623 79 A CB -1.112 17.927 19.000 0.066 0.000 0.818 79 A HN 0.509 nan 8.150 nan 0.000 0.443 80 A N -0.106 122.526 122.820 -0.313 0.000 1.883 80 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 80 A C 2.187 179.516 177.584 -0.426 0.000 1.186 80 A CA 2.266 54.098 52.037 -0.341 0.000 0.624 80 A CB -0.464 18.062 19.000 -0.790 0.000 0.822 80 A HN 0.473 nan 8.150 nan 0.000 0.444 81 R N 0.665 120.984 120.500 -0.302 0.000 2.096 81 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 81 R C 1.883 178.194 176.300 0.019 0.000 1.127 81 R CA 2.037 58.066 56.100 -0.118 0.000 0.968 81 R CB -1.077 29.261 30.300 0.063 0.000 0.861 81 R HN 0.765 nan 8.270 nan 0.000 0.440 82 N N -0.452 118.231 118.700 -0.027 0.000 2.084 82 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 82 N C 1.425 176.937 175.510 0.003 0.000 1.030 82 N CA 1.384 54.452 53.050 0.030 0.000 0.849 82 N CB 0.024 38.538 38.487 0.045 0.000 1.012 82 N HN 0.153 nan 8.380 nan 0.000 0.423 83 I N 1.542 122.001 120.570 -0.185 0.000 2.264 83 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 83 I C 2.540 178.536 176.117 -0.202 0.000 1.111 83 I CA 1.267 62.329 61.300 -0.397 0.000 1.382 83 I CB -1.481 35.891 38.000 -1.047 0.000 1.060 83 I HN 0.462 nan 8.210 nan 0.000 0.418 84 Q N 0.630 120.396 119.800 -0.057 0.000 2.061 84 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 84 Q C 2.271 178.288 176.000 0.028 0.000 0.984 84 Q CA 1.989 57.822 55.803 0.049 0.000 0.846 84 Q CB -0.118 28.635 28.738 0.026 0.000 0.902 84 Q HN 0.536 nan 8.270 nan 0.000 0.421 85 H N -0.123 118.979 119.070 0.053 0.000 2.423 85 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 85 H C 1.884 177.272 175.328 0.099 0.000 1.075 85 H CA 1.451 57.554 56.048 0.092 0.000 1.342 85 H CB 0.048 29.848 29.762 0.062 0.000 1.395 85 H HN 0.222 nan 8.280 nan 0.000 0.530 86 L N -0.361 120.949 121.223 0.145 0.000 2.027 86 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 86 L C 2.034 179.000 176.870 0.160 0.000 1.074 86 L CA 1.035 55.940 54.840 0.109 0.000 0.745 86 L CB -0.360 41.694 42.059 -0.008 0.000 0.898 86 L HN 0.274 nan 8.230 nan 0.000 0.433 87 L N -1.734 119.552 121.223 0.105 0.000 2.005 87 L HA -0.258 4.082 4.340 -0.000 0.000 0.207 87 L C 2.510 179.467 176.870 0.145 0.000 1.072 87 L CA 1.349 56.296 54.840 0.178 0.000 0.744 87 L CB -0.660 41.467 42.059 0.114 0.000 0.895 87 L HN 0.154 nan 8.230 nan 0.000 0.433 88 Y N 0.942 121.252 120.300 0.016 0.000 2.483 88 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 88 Y C 2.236 178.111 175.900 -0.043 0.000 1.143 88 Y CA 0.976 59.047 58.100 -0.048 0.000 1.289 88 Y CB -0.274 38.127 38.460 -0.098 0.000 0.983 88 Y HN 0.115 nan 8.280 nan 0.000 0.556 89 G N -0.386 108.469 108.800 0.091 0.000 2.448 89 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 89 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 89 G C 1.292 176.172 174.900 -0.033 0.000 1.127 89 G CA 0.485 45.626 45.100 0.069 0.000 0.766 89 G HN 0.311 nan 8.290 nan 0.000 0.552 90 K N -0.084 120.263 120.400 -0.090 0.000 2.699 90 K HA 0.217 4.537 4.320 -0.000 0.000 0.210 90 K C 1.713 178.171 176.600 -0.236 0.000 1.076 90 K CA -0.515 55.679 56.287 -0.154 0.000 1.109 90 K CB 0.644 32.956 32.500 -0.314 0.000 0.862 90 K HN 0.016 nan 8.250 nan 0.000 0.470 91 R N 0.383 120.575 120.500 -0.514 0.000 2.170 91 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 91 R C 0.296 176.155 176.300 -0.735 0.000 1.145 91 R CA 1.721 57.292 56.100 -0.881 0.000 0.984 91 R CB -0.100 29.202 30.300 -1.662 0.000 0.869 91 R HN 0.100 nan 8.270 nan 0.000 0.455 92 F N -1.168 118.754 119.950 -0.047 0.000 2.850 92 F HA 0.355 4.882 4.527 -0.000 0.000 0.306 92 F C -0.335 175.565 175.800 0.166 0.000 1.162 92 F CA -0.532 57.488 58.000 0.033 0.000 1.327 92 F CB 0.479 39.484 39.000 0.008 0.000 0.953 92 F HN -0.106 nan 8.300 nan 0.000 0.507 93 F N 0.953 120.944 119.950 0.069 0.000 3.265 93 F HA 0.259 4.786 4.527 -0.000 0.000 0.478 93 F C -3.096 172.725 175.800 0.035 0.000 0.833 93 F CA -2.601 55.448 58.000 0.082 0.000 1.299 93 F CB -0.432 38.587 39.000 0.032 0.000 3.000 93 F HN -0.158 nan 8.300 nan 0.000 0.568 94 P HA -0.006 nan 4.420 nan 0.000 0.267 94 P C -0.777 176.571 177.300 0.079 0.000 1.201 94 P CA 0.664 63.802 63.100 0.064 0.000 0.775 94 P CB 0.352 32.120 31.700 0.112 0.000 0.854 95 Y N 0.606 120.965 120.300 0.097 0.000 2.486 95 Y HA 0.097 4.647 4.550 -0.000 0.000 0.348 95 Y C 0.842 176.874 175.900 0.219 0.000 1.000 95 Y CA 0.032 58.219 58.100 0.145 0.000 1.253 95 Y CB -0.041 38.449 38.460 0.050 0.000 1.140 95 Y HN 0.365 nan 8.280 nan 0.000 0.526 96 Y N 5.421 125.934 120.300 0.356 0.000 2.937 96 Y HA 0.325 4.875 4.550 -0.000 0.000 0.364 96 Y C -0.131 175.901 175.900 0.219 0.000 1.164 96 Y CA -0.612 57.594 58.100 0.176 0.000 2.025 96 Y CB -0.639 37.857 38.460 0.061 0.000 2.155 96 Y HN 0.315 nan 8.280 nan 0.000 0.409 97 V N -0.265 119.703 119.914 0.090 0.000 3.049 97 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 97 V C -1.318 174.818 176.094 0.070 0.000 1.148 97 V CA -1.083 61.259 62.300 0.070 0.000 0.990 97 V CB 1.936 33.821 31.823 0.103 0.000 1.039 97 V HN 0.352 nan 8.190 nan 0.000 0.430 98 H N 2.232 121.281 119.070 -0.035 0.000 2.581 98 H HA 0.723 5.279 4.556 -0.000 0.000 0.308 98 H C -0.378 174.965 175.328 0.025 0.000 1.040 98 H CA 0.430 56.476 56.048 -0.004 0.000 1.231 98 H CB 1.066 30.815 29.762 -0.021 0.000 1.396 98 H HN 1.185 nan 8.280 nan 0.000 0.467 99 T N 5.493 120.259 114.554 0.354 0.000 2.859 99 T HA 0.657 5.007 4.350 -0.000 0.000 0.281 99 T C -0.281 174.576 174.700 0.261 0.000 1.005 99 T CA -0.700 61.480 62.100 0.133 0.000 1.025 99 T CB 0.293 69.103 68.868 -0.097 0.000 0.977 99 T HN 0.537 nan 8.240 nan 0.000 0.458 100 I N 4.977 125.608 120.570 0.102 0.000 2.647 100 I HA 0.553 4.723 4.170 -0.000 0.000 0.295 100 I C -0.400 175.784 176.117 0.111 0.000 1.078 100 I CA -1.355 60.045 61.300 0.167 0.000 1.048 100 I CB 2.188 40.213 38.000 0.041 0.000 1.239 100 I HN 0.735 nan 8.210 nan 0.000 0.421 101 I N 1.870 122.554 120.570 0.189 0.000 2.785 101 I HA 1.008 5.178 4.170 -0.000 0.000 0.302 101 I C -0.881 175.326 176.117 0.151 0.000 1.069 101 I CA -0.603 60.764 61.300 0.112 0.000 1.045 101 I CB 2.285 40.306 38.000 0.035 0.000 1.236 101 I HN 0.615 nan 8.210 nan 0.000 0.429 102 A N 2.726 125.613 122.820 0.112 0.000 2.539 102 A HA 1.036 5.356 4.320 -0.000 0.000 0.296 102 A C -0.329 177.315 177.584 0.099 0.000 1.073 102 A CA -0.035 52.065 52.037 0.106 0.000 0.700 102 A CB 1.596 20.639 19.000 0.071 0.000 1.296 102 A HN 1.505 nan 8.150 nan 0.000 0.405 103 G N -0.697 108.156 108.800 0.089 0.000 2.392 103 G HA2 0.508 4.468 3.960 -0.000 0.000 0.260 103 G HA3 0.508 4.468 3.960 -0.000 0.000 0.260 103 G C -1.929 173.007 174.900 0.059 0.000 1.226 103 G CA -0.536 44.612 45.100 0.080 0.000 0.913 103 G HN 0.958 nan 8.290 nan 0.000 0.483 104 L N 1.632 122.891 121.223 0.061 0.000 2.362 104 L HA 0.467 4.807 4.340 -0.000 0.000 0.271 104 L C -0.191 176.713 176.870 0.057 0.000 1.002 104 L CA -1.068 53.797 54.840 0.042 0.000 0.818 104 L CB 1.998 44.082 42.059 0.041 0.000 1.298 104 L HN 0.852 nan 8.230 nan 0.000 0.420 105 D N 0.415 120.845 120.400 0.049 0.000 2.398 105 D HA -0.019 4.621 4.640 -0.000 0.000 0.264 105 D C 0.347 176.676 176.300 0.048 0.000 1.263 105 D CA -0.371 53.670 54.000 0.067 0.000 1.037 105 D CB 0.485 41.324 40.800 0.063 0.000 1.101 105 D HN 0.483 nan 8.370 nan 0.000 0.551 106 E N -0.328 119.901 120.200 0.049 0.000 2.381 106 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 106 E C -0.620 175.998 176.600 0.030 0.000 1.204 106 E CA 0.038 56.463 56.400 0.041 0.000 0.998 106 E CB -0.295 29.431 29.700 0.043 0.000 1.080 106 E HN 0.156 nan 8.360 nan 0.000 0.481 107 K N -1.974 118.415 120.400 -0.019 0.000 6.995 107 K HA -0.101 4.219 4.320 -0.000 0.000 0.597 107 K C 0.054 176.604 176.600 -0.083 0.000 2.558 107 K CA 0.676 56.926 56.287 -0.062 0.000 2.005 107 K CB -1.324 31.130 32.500 -0.076 0.000 2.517 107 K HN 0.325 nan 8.250 nan 0.000 0.266 108 G N 0.334 109.035 108.800 -0.164 0.000 2.432 108 G HA2 0.473 4.433 3.960 -0.000 0.000 0.239 108 G HA3 0.473 4.433 3.960 -0.000 0.000 0.239 108 G C -0.373 174.427 174.900 -0.165 0.000 1.291 108 G CA 0.341 45.320 45.100 -0.201 0.000 0.863 108 G HN 0.851 nan 8.290 nan 0.000 0.560 109 A N 1.296 124.059 122.820 -0.095 0.000 2.455 109 A HA 0.726 5.046 4.320 -0.000 0.000 0.300 109 A C -1.003 176.565 177.584 -0.027 0.000 1.040 109 A CA -0.492 51.503 52.037 -0.070 0.000 0.697 109 A CB 2.138 21.164 19.000 0.043 0.000 1.265 109 A HN 1.104 nan 8.150 nan 0.000 0.407 110 V N 1.996 121.837 119.914 -0.121 0.000 2.709 110 V HA 0.564 4.684 4.120 -0.000 0.000 0.308 110 V C -1.502 174.488 176.094 -0.174 0.000 1.062 110 V CA -0.418 61.853 62.300 -0.048 0.000 0.901 110 V CB 1.716 33.503 31.823 -0.059 0.000 1.003 110 V HN 0.833 nan 8.190 nan 0.000 0.425 111 Y N 1.897 122.209 120.300 0.019 0.000 2.425 111 Y HA 0.655 5.205 4.550 -0.000 0.000 0.344 111 Y C 0.308 176.211 175.900 0.005 0.000 0.969 111 Y CA -0.546 57.538 58.100 -0.027 0.000 1.052 111 Y CB 2.502 40.953 38.460 -0.015 0.000 1.215 111 Y HN 0.661 nan 8.280 nan 0.000 0.451 112 S N 2.480 118.198 115.700 0.030 0.000 2.521 112 S HA 0.814 5.284 4.470 -0.000 0.000 0.295 112 S C -1.362 173.229 174.600 -0.014 0.000 1.098 112 S CA -0.639 57.665 58.200 0.174 0.000 0.999 112 S CB 0.982 64.318 63.200 0.228 0.000 1.034 112 S HN 0.341 nan 8.310 nan 0.000 0.483 113 F N 1.069 121.139 119.950 0.201 0.000 2.541 113 F HA 0.596 5.123 4.527 -0.000 0.000 0.331 113 F C 0.577 176.386 175.800 0.016 0.000 1.057 113 F CA -1.062 57.012 58.000 0.124 0.000 0.975 113 F CB 0.967 40.005 39.000 0.063 0.000 1.246 113 F HN 0.602 nan 8.300 nan 0.000 0.484 114 D N 0.900 121.415 120.400 0.191 0.000 2.294 114 D HA 0.335 4.975 4.640 -0.000 0.000 0.250 114 D C -1.889 174.459 176.300 0.081 0.000 1.058 114 D CA -2.291 51.733 54.000 0.041 0.000 0.950 114 D CB 1.693 42.527 40.800 0.057 0.000 1.158 114 D HN 0.088 nan 8.370 nan 0.000 0.453 115 P HA -0.094 nan 4.420 nan 0.000 0.221 115 P C 0.683 178.030 177.300 0.078 0.000 1.145 115 P CA 0.944 64.063 63.100 0.032 0.000 0.795 115 P CB 0.218 31.888 31.700 -0.051 0.000 0.775 116 V N -6.109 113.847 119.914 0.070 0.000 3.376 116 V HA 0.639 4.759 4.120 -0.000 0.000 0.313 116 V C 1.251 177.459 176.094 0.190 0.000 1.393 116 V CA 0.334 62.675 62.300 0.067 0.000 1.125 116 V CB -0.407 31.402 31.823 -0.024 0.000 1.037 116 V HN 0.252 nan 8.190 nan 0.000 0.440 117 G N -0.115 108.817 108.800 0.220 0.000 2.192 117 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.193 117 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.193 117 G C 0.294 175.383 174.900 0.316 0.000 0.999 117 G CA 0.147 45.422 45.100 0.292 0.000 0.659 117 G HN 0.829 nan 8.290 nan 0.000 0.503 118 S N 0.514 116.345 115.700 0.218 0.000 2.549 118 S HA 0.661 5.131 4.470 -0.000 0.000 0.279 118 S C -0.099 174.592 174.600 0.152 0.000 1.321 118 S CA 0.371 58.654 58.200 0.137 0.000 1.054 118 S CB 0.220 63.445 63.200 0.042 0.000 0.899 118 S HN 1.452 nan 8.310 nan 0.000 0.497 119 Y N 1.316 121.525 120.300 -0.152 0.000 2.597 119 Y HA 0.853 5.403 4.550 -0.000 0.000 0.340 119 Y C -0.925 174.837 175.900 -0.229 0.000 1.097 119 Y CA -1.153 56.733 58.100 -0.357 0.000 1.037 119 Y CB 1.220 39.179 38.460 -0.834 0.000 1.305 119 Y HN 0.502 nan 8.280 nan 0.000 0.463 120 E N 1.175 121.246 120.200 -0.215 0.000 2.372 120 E HA 0.378 4.728 4.350 -0.000 0.000 0.279 120 E C -1.666 174.817 176.600 -0.194 0.000 0.946 120 E CA -0.901 55.362 56.400 -0.229 0.000 0.769 120 E CB 2.116 31.700 29.700 -0.194 0.000 1.230 120 E HN 0.750 nan 8.360 nan 0.000 0.442 121 R N 1.857 122.167 120.500 -0.318 0.000 2.490 121 R HA 0.433 4.773 4.340 -0.000 0.000 0.278 121 R C -0.564 175.509 176.300 -0.379 0.000 1.069 121 R CA 0.114 55.809 56.100 -0.676 0.000 1.080 121 R CB 0.675 30.520 30.300 -0.758 0.000 1.030 121 R HN 0.597 nan 8.270 nan 0.000 0.491 122 E N 1.332 121.324 120.200 -0.347 0.000 2.446 122 E HA 0.031 4.381 4.350 -0.000 0.000 0.276 122 E C -0.530 175.969 176.600 -0.169 0.000 0.969 122 E CA -0.793 55.486 56.400 -0.201 0.000 0.800 122 E CB 1.864 31.484 29.700 -0.133 0.000 1.341 122 E HN 0.512 nan 8.360 nan 0.000 0.460 123 Q N 0.206 119.937 119.800 -0.115 0.000 2.008 123 Q HA 0.030 4.370 4.340 -0.000 0.000 0.196 123 Q C 0.140 176.102 176.000 -0.064 0.000 0.973 123 Q CA 1.424 57.177 55.803 -0.083 0.000 0.826 123 Q CB 0.226 28.944 28.738 -0.033 0.000 0.894 123 Q HN 0.618 nan 8.270 nan 0.000 0.439 124 C N -0.779 118.490 119.300 -0.053 0.000 2.985 124 C HA 0.928 5.388 4.460 -0.000 0.000 0.314 124 C C -1.250 173.723 174.990 -0.028 0.000 1.215 124 C CA -1.246 57.751 59.018 -0.036 0.000 1.414 124 C CB 1.732 29.452 27.740 -0.034 0.000 1.842 124 C HN 0.456 nan 8.230 nan 0.000 0.477 125 R N 1.643 122.138 120.500 -0.009 0.000 2.515 125 R HA 0.720 5.060 4.340 -0.000 0.000 0.278 125 R C -0.976 175.327 176.300 0.005 0.000 1.107 125 R CA 0.267 56.372 56.100 0.009 0.000 0.945 125 R CB 1.043 31.363 30.300 0.034 0.000 1.219 125 R HN 1.686 nan 8.270 nan 0.000 0.434 126 A N 2.113 124.935 122.820 0.002 0.000 2.303 126 A HA 0.861 5.181 4.320 -0.000 0.000 0.317 126 A C -0.292 177.274 177.584 -0.030 0.000 1.149 126 A CA -0.165 51.854 52.037 -0.030 0.000 0.822 126 A CB 1.340 20.307 19.000 -0.054 0.000 1.131 126 A HN 0.899 nan 8.150 nan 0.000 0.493 127 G N -0.703 108.030 108.800 -0.111 0.000 2.667 127 G HA2 0.792 4.752 3.960 -0.000 0.000 0.298 127 G HA3 0.792 4.752 3.960 -0.000 0.000 0.298 127 G C -0.071 174.772 174.900 -0.095 0.000 1.377 127 G CA 0.169 45.169 45.100 -0.167 0.000 0.964 127 G HN 2.278 nan 8.290 nan 0.000 0.493 128 G N -0.439 108.360 108.800 -0.003 0.000 2.466 128 G HA2 0.374 4.333 3.960 -0.000 0.000 0.316 128 G HA3 0.374 4.333 3.960 -0.000 0.000 0.316 128 G C 1.225 176.087 174.900 -0.064 0.000 1.270 128 G CA 0.687 45.771 45.100 -0.027 0.000 0.982 128 G HN 1.990 nan 8.290 nan 0.000 0.506 129 A N -0.560 122.187 122.820 -0.121 0.000 1.896 129 A HA 0.191 4.511 4.320 -0.000 0.000 0.220 129 A C 2.712 180.081 177.584 -0.359 0.000 1.206 129 A CA 4.062 55.949 52.037 -0.250 0.000 0.647 129 A CB -0.971 17.761 19.000 -0.447 0.000 0.828 129 A HN 2.508 nan 8.150 nan 0.000 0.455 130 A N -1.150 121.427 122.820 -0.406 0.000 2.337 130 A HA 0.575 4.895 4.320 -0.000 0.000 0.227 130 A C 1.977 179.467 177.584 -0.158 0.000 1.259 130 A CA 1.094 52.964 52.037 -0.279 0.000 0.870 130 A CB -0.763 18.053 19.000 -0.307 0.000 0.927 130 A HN 1.058 nan 8.150 nan 0.000 0.497 131 A N 0.811 123.563 122.820 -0.113 0.000 1.948 131 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 131 A C 2.441 180.003 177.584 -0.038 0.000 1.177 131 A CA 2.284 54.282 52.037 -0.064 0.000 0.636 131 A CB -0.876 18.119 19.000 -0.007 0.000 0.815 131 A HN 1.081 nan 8.150 nan 0.000 0.449 132 S N -1.085 114.603 115.700 -0.020 0.000 2.481 132 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 132 S C 1.479 176.075 174.600 -0.007 0.000 0.996 132 S CA 1.286 59.484 58.200 -0.003 0.000 0.942 132 S CB -0.313 62.894 63.200 0.013 0.000 0.768 132 S HN 0.266 nan 8.310 nan 0.000 0.520 133 L N 0.644 121.852 121.223 -0.026 0.000 2.249 133 L HA 0.261 4.601 4.340 -0.000 0.000 0.207 133 L C 2.249 179.093 176.870 -0.044 0.000 1.090 133 L CA 0.749 55.568 54.840 -0.035 0.000 0.802 133 L CB -0.366 41.664 42.059 -0.049 0.000 0.947 133 L HN 0.269 nan 8.230 nan 0.000 0.453 134 I N -1.378 119.153 120.570 -0.065 0.000 2.339 134 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 134 I C 2.378 178.523 176.117 0.047 0.000 1.096 134 I CA 0.935 62.215 61.300 -0.033 0.000 1.408 134 I CB -0.890 37.032 38.000 -0.129 0.000 1.092 134 I HN 0.202 nan 8.210 nan 0.000 0.423 135 M N 0.740 120.344 119.600 0.007 0.000 2.088 135 M HA -0.164 4.316 4.480 -0.000 0.000 0.256 135 M C 0.000 176.312 176.300 0.019 0.000 1.071 135 M CA 2.254 57.558 55.300 0.006 0.000 1.097 135 M CB -2.639 29.959 32.600 -0.004 0.000 1.315 135 M HN 0.055 nan 8.290 nan 0.000 0.406 136 P HA -0.197 nan 4.420 nan 0.000 0.216 136 P C 1.660 179.009 177.300 0.082 0.000 1.153 136 P CA 1.208 64.334 63.100 0.044 0.000 0.858 136 P CB -0.374 31.355 31.700 0.047 0.000 0.789 137 F N 0.135 120.053 119.950 -0.055 0.000 2.069 137 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 137 F C 1.874 177.631 175.800 -0.071 0.000 1.113 137 F CA 1.471 59.436 58.000 -0.057 0.000 1.214 137 F CB -1.197 37.765 39.000 -0.063 0.000 0.978 137 F HN -0.256 nan 8.300 nan 0.000 0.474 138 L N 0.754 121.876 121.223 -0.169 0.000 2.042 138 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 138 L C 2.245 178.948 176.870 -0.279 0.000 1.076 138 L CA 1.892 56.552 54.840 -0.300 0.000 0.749 138 L CB -1.388 40.590 42.059 -0.136 0.000 0.893 138 L HN 0.162 nan 8.230 nan 0.000 0.432 139 D N -1.019 119.282 120.400 -0.165 0.000 2.182 139 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 139 D C 1.943 178.137 176.300 -0.176 0.000 0.986 139 D CA 1.191 55.104 54.000 -0.144 0.000 0.847 139 D CB -0.210 40.544 40.800 -0.077 0.000 0.942 139 D HN 0.500 nan 8.370 nan 0.000 0.467 140 N N 0.035 118.625 118.700 -0.184 0.000 2.220 140 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 140 N C 1.438 176.796 175.510 -0.254 0.000 1.023 140 N CA 0.597 53.555 53.050 -0.152 0.000 0.856 140 N CB 0.319 38.764 38.487 -0.070 0.000 0.997 140 N HN 0.038 nan 8.380 nan 0.000 0.429 141 Q N 0.178 119.694 119.800 -0.473 0.000 2.354 141 Q HA 0.094 4.434 4.340 -0.000 0.000 0.203 141 Q C 1.903 177.488 176.000 -0.690 0.000 0.933 141 Q CA 0.387 55.872 55.803 -0.530 0.000 0.901 141 Q CB 0.587 28.860 28.738 -0.775 0.000 1.007 141 Q HN 0.270 nan 8.270 nan 0.000 0.495 142 V N 1.207 120.715 119.914 -0.676 0.000 2.788 142 V HA 0.017 4.137 4.120 -0.000 0.000 0.241 142 V C 1.074 176.649 176.094 -0.865 0.000 1.083 142 V CA 0.885 62.761 62.300 -0.707 0.000 1.103 142 V CB 0.071 31.644 31.823 -0.417 0.000 0.800 142 V HN 0.292 nan 8.190 nan 0.000 0.476 143 N N -0.603 117.733 118.700 -0.607 0.000 2.214 143 N HA 0.148 4.888 4.740 -0.000 0.000 0.214 143 N C 0.786 176.134 175.510 -0.269 0.000 1.132 143 N CA 0.079 52.884 53.050 -0.408 0.000 0.856 143 N CB 0.706 39.076 38.487 -0.196 0.000 1.020 143 N HN 0.304 nan 8.380 nan 0.000 0.509 144 F N 0.140 120.011 119.950 -0.132 0.000 2.286 144 F HA -0.382 4.145 4.527 -0.000 0.000 0.536 144 F C 0.616 176.371 175.800 -0.075 0.000 0.748 144 F CA 1.588 59.525 58.000 -0.104 0.000 1.405 144 F CB -1.276 37.667 39.000 -0.094 0.000 1.276 144 F HN 0.142 nan 8.300 nan 0.000 0.243 145 Y N 0.571 120.941 120.300 0.117 0.000 2.409 145 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 145 Y C 0.047 176.014 175.900 0.112 0.000 1.033 145 Y CA -1.391 56.766 58.100 0.094 0.000 1.094 145 Y CB 1.008 39.499 38.460 0.051 0.000 1.210 145 Y HN 0.067 nan 8.280 nan 0.000 0.456 146 L N 3.650 124.932 121.223 0.098 0.000 2.452 146 L HA 0.348 4.688 4.340 -0.000 0.000 0.267 146 L C 0.564 177.696 176.870 0.436 0.000 1.188 146 L CA -0.510 54.462 54.840 0.220 0.000 0.821 146 L CB 0.469 42.573 42.059 0.075 0.000 1.102 146 L HN 0.681 nan 8.230 nan 0.000 0.470 147 S N 0.434 116.287 115.700 0.255 0.000 2.707 147 S HA 0.191 4.661 4.470 -0.000 0.000 0.276 147 S C 0.770 175.366 174.600 -0.007 0.000 1.179 147 S CA -0.607 57.675 58.200 0.136 0.000 0.992 147 S CB 1.696 64.910 63.200 0.023 0.000 1.030 147 S HN 0.451 nan 8.310 nan 0.000 0.554 148 V N 0.822 120.387 119.914 -0.581 0.000 2.626 148 V HA -0.092 4.028 4.120 -0.000 0.000 0.252 148 V C 2.082 178.052 176.094 -0.206 0.000 1.067 148 V CA 2.200 64.041 62.300 -0.764 0.000 1.081 148 V CB -1.117 30.093 31.823 -1.020 0.000 0.686 148 V HN 0.908 nan 8.190 nan 0.000 0.468 149 E N 0.034 120.153 120.200 -0.135 0.000 2.072 149 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 149 E C 2.147 178.744 176.600 -0.006 0.000 0.982 149 E CA 1.304 57.673 56.400 -0.051 0.000 0.803 149 E CB -0.253 29.424 29.700 -0.039 0.000 0.755 149 E HN 0.614 nan 8.360 nan 0.000 0.453 150 E N 0.322 120.532 120.200 0.017 0.000 2.106 150 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 150 E C 1.874 178.509 176.600 0.057 0.000 0.984 150 E CA 0.591 57.014 56.400 0.038 0.000 0.806 150 E CB -0.157 29.574 29.700 0.051 0.000 0.750 150 E HN 0.064 nan 8.360 nan 0.000 0.458 151 V N 0.915 120.895 119.914 0.109 0.000 2.261 151 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 151 V C 2.377 178.533 176.094 0.103 0.000 1.047 151 V CA 1.854 64.244 62.300 0.150 0.000 1.015 151 V CB -0.437 31.585 31.823 0.331 0.000 0.642 151 V HN 0.355 nan 8.190 nan 0.000 0.446 152 I N -0.505 120.111 120.570 0.076 0.000 2.335 152 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 152 I C 2.518 178.628 176.117 -0.013 0.000 1.129 152 I CA 1.667 62.987 61.300 0.032 0.000 1.402 152 I CB -0.605 37.402 38.000 0.011 0.000 1.069 152 I HN 0.368 nan 8.210 nan 0.000 0.424 153 K N 0.884 121.282 120.400 -0.003 0.000 2.026 153 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 153 K C 2.139 178.766 176.600 0.044 0.000 1.048 153 K CA 1.272 57.553 56.287 -0.009 0.000 0.929 153 K CB -0.190 32.316 32.500 0.011 0.000 0.713 153 K HN 0.274 nan 8.250 nan 0.000 0.439 154 L N 0.595 121.866 121.223 0.081 0.000 2.042 154 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 154 L C 2.384 179.374 176.870 0.199 0.000 1.076 154 L CA 0.951 55.886 54.840 0.159 0.000 0.749 154 L CB -0.560 41.532 42.059 0.056 0.000 0.893 154 L HN 0.017 nan 8.230 nan 0.000 0.432 155 V N -0.083 119.921 119.914 0.150 0.000 2.255 155 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 155 V C 2.652 178.897 176.094 0.251 0.000 1.051 155 V CA 1.874 64.307 62.300 0.222 0.000 1.018 155 V CB -0.630 31.295 31.823 0.170 0.000 0.641 155 V HN 0.418 nan 8.190 nan 0.000 0.445 156 R N -0.114 120.425 120.500 0.065 0.000 2.096 156 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 156 R C 2.090 178.416 176.300 0.043 0.000 1.139 156 R CA 1.956 58.042 56.100 -0.023 0.000 0.952 156 R CB -0.602 29.561 30.300 -0.229 0.000 0.854 156 R HN 0.504 nan 8.270 nan 0.000 0.436 157 D N -0.014 120.409 120.400 0.039 0.000 2.178 157 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 157 D C 1.920 178.170 176.300 -0.082 0.000 0.980 157 D CA 1.068 55.060 54.000 -0.012 0.000 0.842 157 D CB -0.108 40.707 40.800 0.025 0.000 0.948 157 D HN 0.050 nan 8.370 nan 0.000 0.472 158 S N -0.283 115.428 115.700 0.018 0.000 2.356 158 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 158 S C 1.744 176.223 174.600 -0.201 0.000 1.032 158 S CA 0.666 58.804 58.200 -0.103 0.000 1.005 158 S CB -0.256 62.948 63.200 0.007 0.000 0.867 158 S HN 0.221 nan 8.310 nan 0.000 0.449 159 F N 1.967 121.884 119.950 -0.056 0.000 2.259 159 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 159 F C 2.886 178.648 175.800 -0.064 0.000 1.088 159 F CA 1.349 59.315 58.000 -0.056 0.000 1.358 159 F CB -1.038 37.932 39.000 -0.050 0.000 1.040 159 F HN 0.265 nan 8.300 nan 0.000 0.505 160 T N -3.459 111.143 114.554 0.080 0.000 2.821 160 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 160 T C 2.158 176.839 174.700 -0.031 0.000 1.046 160 T CA 1.470 63.581 62.100 0.018 0.000 1.139 160 T CB -0.733 68.127 68.868 -0.013 0.000 0.871 160 T HN 0.105 nan 8.240 nan 0.000 0.454 161 S N 1.957 117.600 115.700 -0.095 0.000 2.345 161 S HA 0.115 4.585 4.470 -0.000 0.000 0.220 161 S C 2.695 177.236 174.600 -0.097 0.000 1.031 161 S CA 0.974 59.095 58.200 -0.133 0.000 0.996 161 S CB -0.925 62.126 63.200 -0.249 0.000 0.882 161 S HN 0.740 nan 8.310 nan 0.000 0.445 162 A N 1.272 124.018 122.820 -0.123 0.000 1.917 162 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 162 A C 2.282 179.865 177.584 -0.003 0.000 1.182 162 A CA 2.180 54.161 52.037 -0.094 0.000 0.633 162 A CB -1.412 17.461 19.000 -0.210 0.000 0.819 162 A HN 0.494 nan 8.150 nan 0.000 0.448 163 T N -0.015 114.550 114.554 0.018 0.000 2.833 163 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 163 T C 1.710 176.437 174.700 0.044 0.000 1.054 163 T CA 1.437 63.571 62.100 0.056 0.000 1.135 163 T CB -0.197 68.711 68.868 0.066 0.000 0.869 163 T HN 0.507 nan 8.240 nan 0.000 0.466 164 E N 0.823 121.033 120.200 0.016 0.000 2.152 164 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 164 E C 2.159 178.767 176.600 0.013 0.000 0.983 164 E CA 0.763 57.168 56.400 0.008 0.000 0.818 164 E CB 0.049 29.741 29.700 -0.014 0.000 0.758 164 E HN 0.289 nan 8.360 nan 0.000 0.467 165 R N -0.462 120.050 120.500 0.019 0.000 2.373 165 R HA 0.140 4.480 4.340 -0.000 0.000 0.221 165 R C 0.159 176.479 176.300 0.034 0.000 0.893 165 R CA 0.039 56.149 56.100 0.017 0.000 1.049 165 R CB 0.125 30.427 30.300 0.003 0.000 1.119 165 R HN 0.170 nan 8.270 nan 0.000 0.535 166 H N 0.859 119.922 119.070 -0.011 0.000 2.587 166 H HA 0.207 4.763 4.556 -0.000 0.000 0.325 166 H C 1.558 176.891 175.328 0.009 0.000 1.012 166 H CA -0.322 55.723 56.048 -0.005 0.000 1.213 166 H CB 1.025 30.776 29.762 -0.018 0.000 1.431 166 H HN -0.002 nan 8.280 nan 0.000 0.492 167 I N 1.126 121.680 120.570 -0.027 0.000 2.916 167 I HA -0.132 4.038 4.170 -0.000 0.000 0.267 167 I C 0.613 176.816 176.117 0.143 0.000 1.263 167 I CA 1.107 62.442 61.300 0.059 0.000 1.471 167 I CB 0.035 38.044 38.000 0.014 0.000 1.089 167 I HN 0.616 nan 8.210 nan 0.000 0.468 168 Q N 0.915 120.921 119.800 0.343 0.000 2.384 168 Q HA 0.263 4.603 4.340 -0.000 0.000 0.207 168 Q C 0.315 176.403 176.000 0.146 0.000 0.904 168 Q CA 0.080 56.016 55.803 0.222 0.000 0.933 168 Q CB 0.959 29.836 28.738 0.231 0.000 1.077 168 Q HN 0.407 nan 8.270 nan 0.000 0.522 169 V N 0.853 120.861 119.914 0.157 0.000 2.407 169 V HA 0.696 4.816 4.120 -0.000 0.000 0.278 169 V C 0.463 176.627 176.094 0.117 0.000 1.037 169 V CA 0.096 62.458 62.300 0.102 0.000 0.900 169 V CB 1.039 32.893 31.823 0.052 0.000 0.983 169 V HN 0.426 nan 8.190 nan 0.000 0.459 170 G N 2.675 111.545 108.800 0.118 0.000 2.344 170 G HA2 0.418 4.378 3.960 -0.000 0.000 0.282 170 G HA3 0.418 4.378 3.960 -0.000 0.000 0.282 170 G C -0.619 174.339 174.900 0.097 0.000 1.281 170 G CA 0.286 45.447 45.100 0.102 0.000 0.877 170 G HN 0.494 nan 8.290 nan 0.000 0.494 171 D N -1.358 119.096 120.400 0.091 0.000 4.018 171 D HA -0.151 4.489 4.640 -0.000 0.000 0.207 171 D C 0.859 177.233 176.300 0.124 0.000 1.219 171 D CA 3.465 57.533 54.000 0.114 0.000 2.366 171 D CB -1.402 39.480 40.800 0.136 0.000 1.202 171 D HN 1.920 nan 8.370 nan 0.000 0.414 172 G N -0.373 108.491 108.800 0.107 0.000 2.673 172 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 172 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 172 G C -2.145 172.680 174.900 -0.125 0.000 1.450 172 G CA -0.275 44.824 45.100 -0.002 0.000 0.837 172 G HN 0.302 nan 8.290 nan 0.000 0.505 173 L N 0.199 121.159 121.223 -0.438 0.000 2.356 173 L HA 0.862 5.202 4.340 -0.000 0.000 0.277 173 L C -0.449 176.253 176.870 -0.279 0.000 0.996 173 L CA -0.821 53.783 54.840 -0.394 0.000 0.822 173 L CB 1.937 43.735 42.059 -0.434 0.000 1.256 173 L HN 0.660 nan 8.230 nan 0.000 0.413 174 E N 4.973 125.119 120.200 -0.090 0.000 2.199 174 E HA 0.626 4.976 4.350 -0.000 0.000 0.265 174 E C -1.543 175.047 176.600 -0.017 0.000 0.882 174 E CA -0.543 55.916 56.400 0.098 0.000 0.759 174 E CB 1.393 31.229 29.700 0.227 0.000 1.148 174 E HN 0.692 nan 8.360 nan 0.000 0.412 175 I N 4.294 124.887 120.570 0.038 0.000 2.509 175 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 175 I C -1.066 175.082 176.117 0.051 0.000 1.020 175 I CA -1.166 60.153 61.300 0.032 0.000 1.088 175 I CB 1.432 39.475 38.000 0.071 0.000 1.267 175 I HN 0.389 nan 8.210 nan 0.000 0.430 176 L N 6.701 127.949 121.223 0.043 0.000 2.313 176 L HA 0.499 4.839 4.340 -0.000 0.000 0.283 176 L C -0.553 176.364 176.870 0.078 0.000 1.013 176 L CA -0.206 54.665 54.840 0.051 0.000 0.816 176 L CB 1.421 43.501 42.059 0.035 0.000 1.236 176 L HN 0.364 nan 8.230 nan 0.000 0.419 177 I N 3.987 124.608 120.570 0.085 0.000 2.377 177 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 177 I C -0.379 175.805 176.117 0.110 0.000 0.987 177 I CA -0.466 60.904 61.300 0.116 0.000 1.185 177 I CB 1.820 39.879 38.000 0.098 0.000 1.341 177 I HN 0.111 nan 8.210 nan 0.000 0.455 178 V N 5.444 125.442 119.914 0.140 0.000 2.378 178 V HA 0.701 4.821 4.120 -0.000 0.000 0.288 178 V C 0.152 176.332 176.094 0.144 0.000 1.016 178 V CA -0.382 61.989 62.300 0.118 0.000 0.840 178 V CB 1.386 33.268 31.823 0.098 0.000 0.994 178 V HN 0.936 nan 8.190 nan 0.000 0.431 179 T N 1.509 116.130 114.554 0.111 0.000 2.831 179 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 179 T C -0.213 174.532 174.700 0.075 0.000 1.070 179 T CA -1.057 61.109 62.100 0.112 0.000 1.010 179 T CB 1.894 70.818 68.868 0.093 0.000 1.264 179 T HN 0.677 nan 8.240 nan 0.000 0.532 183 G N 0.301 109.124 108.800 0.039 0.000 2.337 183 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.197 183 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.197 183 G C -1.425 173.504 174.900 0.048 0.000 1.238 183 G CA -0.315 44.809 45.100 0.039 0.000 1.119 183 G HN 0.167 nan 8.290 nan 0.000 0.514 184 V N 1.354 121.294 119.914 0.044 0.000 2.409 184 V HA 0.744 4.864 4.120 -0.000 0.000 0.291 184 V C 0.535 176.654 176.094 0.042 0.000 1.020 184 V CA -0.380 61.950 62.300 0.050 0.000 0.848 184 V CB 1.373 33.228 31.823 0.053 0.000 0.990 184 V HN 0.925 nan 8.190 nan 0.000 0.430 185 R N 3.976 124.503 120.500 0.045 0.000 2.787 185 R HA 0.728 5.068 4.340 -0.000 0.000 0.271 185 R C -0.951 175.374 176.300 0.041 0.000 0.993 185 R CA -0.808 55.313 56.100 0.036 0.000 0.993 185 R CB 1.838 32.157 30.300 0.031 0.000 1.155 185 R HN 0.662 nan 8.270 nan 0.000 0.486 186 K N 1.316 121.736 120.400 0.033 0.000 2.375 186 K HA 0.368 4.688 4.320 -0.000 0.000 0.249 186 K C -1.264 175.356 176.600 0.034 0.000 0.942 186 K CA -0.707 55.604 56.287 0.040 0.000 0.806 186 K CB 2.381 34.903 32.500 0.036 0.000 1.227 186 K HN 0.524 nan 8.250 nan 0.000 0.430 187 E N 1.345 121.576 120.200 0.051 0.000 2.340 187 E HA 0.398 4.748 4.350 -0.000 0.000 0.273 187 E C -1.678 174.927 176.600 0.007 0.000 0.891 187 E CA -0.833 55.570 56.400 0.005 0.000 0.757 187 E CB 2.220 31.973 29.700 0.088 0.000 1.231 187 E HN 0.289 nan 8.360 nan 0.000 0.439 188 F N 1.873 121.575 119.950 -0.412 0.000 2.576 188 F HA 0.568 5.095 4.527 -0.000 0.000 0.313 188 F C -1.798 173.557 175.800 -0.741 0.000 1.078 188 F CA -0.468 57.313 58.000 -0.364 0.000 0.921 188 F CB 1.277 40.137 39.000 -0.233 0.000 1.232 188 F HN 0.401 nan 8.300 nan 0.000 0.459 189 Y N 2.596 122.295 120.300 -1.003 0.000 2.513 189 Y HA 0.346 4.896 4.550 -0.000 0.000 0.340 189 Y C -0.457 174.912 175.900 -0.885 0.000 1.055 189 Y CA -1.147 56.562 58.100 -0.652 0.000 1.020 189 Y CB 1.712 39.966 38.460 -0.344 0.000 1.301 189 Y HN 0.464 nan 8.280 nan 0.000 0.453 190 E N 3.179 123.201 120.200 -0.298 0.000 2.374 190 E HA 0.511 4.861 4.350 -0.000 0.000 0.260 190 E C -0.982 175.570 176.600 -0.080 0.000 1.101 190 E CA -0.392 55.911 56.400 -0.161 0.000 0.907 190 E CB 1.464 31.175 29.700 0.017 0.000 1.014 190 E HN 0.480 nan 8.360 nan 0.000 0.427 191 L N 1.063 122.269 121.223 -0.028 0.000 2.350 191 L HA 0.393 4.733 4.340 -0.000 0.000 0.260 191 L C 0.007 176.900 176.870 0.038 0.000 1.015 191 L CA -1.115 53.731 54.840 0.011 0.000 0.821 191 L CB 1.729 43.804 42.059 0.027 0.000 1.370 191 L HN 0.273 nan 8.230 nan 0.000 0.416 192 K N 0.537 120.961 120.400 0.041 0.000 2.485 192 K HA 0.056 4.376 4.320 -0.000 0.000 0.277 192 K C 0.265 176.899 176.600 0.057 0.000 0.990 192 K CA 0.305 56.618 56.287 0.045 0.000 0.994 192 K CB 0.563 33.086 32.500 0.039 0.000 0.906 192 K HN 0.438 nan 8.250 nan 0.000 0.488 193 R N 1.293 121.827 120.500 0.057 0.000 2.393 193 R HA -0.000 4.340 4.340 -0.000 0.000 0.244 193 R C 0.061 176.399 176.300 0.062 0.000 0.920 193 R CA -0.101 56.038 56.100 0.065 0.000 1.076 193 R CB 0.005 30.344 30.300 0.065 0.000 1.119 193 R HN 0.693 nan 8.270 nan 0.000 0.524 194 D N 0.000 120.434 120.400 0.057 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.033 54.000 0.056 0.000 0.868 194 D CB 0.000 40.827 40.800 0.045 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683