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 1mwa_1_D DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGGKVT LScNQTNNHN NMYWYRQDTG HGLRLIHYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLILE LATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY CLSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRADCXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.618 176.600 0.030 0.000 1.382 1 E CA 0.000 56.420 56.400 0.033 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 A N 0.719 123.572 122.820 0.055 0.000 2.258 2 A HA 0.928 5.248 4.320 -0.000 0.000 0.316 2 A C 0.029 177.687 177.584 0.123 0.000 1.279 2 A CA 0.477 52.548 52.037 0.057 0.000 0.876 2 A CB 0.851 19.879 19.000 0.047 0.000 1.170 2 A HN 0.418 nan 8.150 nan 0.000 0.520 3 A N 1.557 124.432 122.820 0.093 0.000 3.281 3 A HA 0.722 5.042 4.320 -0.000 0.000 0.302 3 A C -1.594 176.028 177.584 0.064 0.000 1.115 3 A CA -0.198 51.911 52.037 0.120 0.000 0.595 3 A CB 0.357 19.421 19.000 0.107 0.000 1.518 3 A HN 1.354 nan 8.150 nan 0.000 0.674 4 V N 1.537 121.479 119.914 0.048 0.000 2.419 4 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 4 V C -0.156 175.938 176.094 0.001 0.000 1.017 4 V CA -0.382 61.910 62.300 -0.013 0.000 0.844 4 V CB 1.017 32.776 31.823 -0.107 0.000 1.011 4 V HN 0.841 nan 8.190 nan 0.000 0.429 5 T N 5.014 119.570 114.554 0.003 0.000 2.930 5 T HA 0.254 4.604 4.350 -0.000 0.000 0.306 5 T C -0.129 174.575 174.700 0.007 0.000 1.045 5 T CA -0.031 62.075 62.100 0.010 0.000 1.134 5 T CB 0.570 69.445 68.868 0.011 0.000 0.961 5 T HN 0.523 nan 8.240 nan 0.000 0.545 6 Q N 1.586 121.389 119.800 0.004 0.000 2.337 6 Q HA 0.663 5.003 4.340 -0.000 0.000 0.266 6 Q C -0.999 174.999 176.000 -0.003 0.000 1.023 6 Q CA -0.543 55.263 55.803 0.004 0.000 0.829 6 Q CB 2.303 31.026 28.738 -0.025 0.000 1.306 6 Q HN 0.707 nan 8.270 nan 0.000 0.449 7 S N 2.740 118.446 115.700 0.010 0.000 2.561 7 S HA 0.328 4.798 4.470 -0.000 0.000 0.292 7 S C -2.812 171.787 174.600 -0.001 0.000 1.107 7 S CA -0.778 57.416 58.200 -0.009 0.000 0.969 7 S CB 2.009 65.206 63.200 -0.004 0.000 1.150 7 S HN 0.391 nan 8.310 nan 0.000 0.451 8 P HA 0.361 nan 4.420 nan 0.000 0.293 8 P C -0.039 177.205 177.300 -0.093 0.000 1.313 8 P CA -0.643 62.417 63.100 -0.066 0.000 0.787 8 P CB 0.856 32.513 31.700 -0.072 0.000 0.910 9 R N 2.650 123.076 120.500 -0.123 0.000 2.377 9 R HA -0.057 4.283 4.340 -0.000 0.000 0.207 9 R C 0.012 176.185 176.300 -0.213 0.000 1.075 9 R CA 0.698 56.708 56.100 -0.150 0.000 1.035 9 R CB -0.679 29.527 30.300 -0.156 0.000 0.857 9 R HN 0.648 nan 8.270 nan 0.000 0.475 10 N N -0.504 118.051 118.700 -0.241 0.000 2.827 10 N HA 0.223 4.963 4.740 -0.000 0.000 0.248 10 N C -1.716 173.650 175.510 -0.240 0.000 1.074 10 N CA -1.110 51.741 53.050 -0.332 0.000 1.042 10 N CB 1.356 39.602 38.487 -0.402 0.000 1.684 10 N HN -0.170 nan 8.380 nan 0.000 0.542 11 K N 1.023 121.290 120.400 -0.222 0.000 2.557 11 K HA 0.573 4.893 4.320 -0.000 0.000 0.261 11 K C -2.168 174.419 176.600 -0.021 0.000 0.932 11 K CA -0.735 55.498 56.287 -0.090 0.000 0.829 11 K CB 2.097 34.564 32.500 -0.055 0.000 1.358 11 K HN 0.393 nan 8.250 nan 0.000 0.430 12 V N 4.079 124.022 119.914 0.049 0.000 2.220 12 V HA 0.540 4.660 4.120 -0.000 0.000 0.265 12 V C 0.666 176.812 176.094 0.086 0.000 1.078 12 V CA -0.364 62.000 62.300 0.106 0.000 0.872 12 V CB 0.065 31.987 31.823 0.164 0.000 1.121 12 V HN 0.914 nan 8.190 nan 0.000 0.460 13 A N 4.591 127.448 122.820 0.062 0.000 2.250 13 A HA 0.501 4.821 4.320 -0.000 0.000 0.284 13 A C 0.444 178.060 177.584 0.054 0.000 1.269 13 A CA 0.244 52.308 52.037 0.045 0.000 0.834 13 A CB 0.228 19.247 19.000 0.032 0.000 1.146 13 A HN 0.552 nan 8.150 nan 0.000 0.509 14 V N -2.780 117.154 119.914 0.033 0.000 3.234 14 V HA 0.363 4.483 4.120 -0.000 0.000 0.317 14 V C 1.107 177.214 176.094 0.021 0.000 1.147 14 V CA 0.011 62.328 62.300 0.029 0.000 1.037 14 V CB 1.372 33.204 31.823 0.014 0.000 1.148 14 V HN 0.853 nan 8.190 nan 0.000 0.455 15 T N 1.147 115.710 114.554 0.015 0.000 3.317 15 T HA 0.275 4.625 4.350 -0.000 0.000 0.250 15 T C 0.963 175.658 174.700 -0.008 0.000 1.106 15 T CA 1.073 63.178 62.100 0.008 0.000 0.986 15 T CB -0.214 68.660 68.868 0.009 0.000 1.010 15 T HN 1.056 nan 8.240 nan 0.000 0.560 16 G N 0.092 108.885 108.800 -0.011 0.000 4.260 16 G HA2 0.287 4.247 3.960 -0.000 0.000 0.164 16 G HA3 0.287 4.247 3.960 -0.000 0.000 0.164 16 G C 0.543 175.430 174.900 -0.023 0.000 0.955 16 G CA -0.139 44.947 45.100 -0.022 0.000 0.797 16 G HN 0.543 nan 8.290 nan 0.000 0.516 17 G N 1.172 109.964 108.800 -0.013 0.000 2.272 17 G HA2 0.331 4.291 3.960 -0.000 0.000 0.247 17 G HA3 0.331 4.291 3.960 -0.000 0.000 0.247 17 G C 0.220 175.106 174.900 -0.024 0.000 1.272 17 G CA 0.116 45.209 45.100 -0.012 0.000 0.921 17 G HN 0.363 nan 8.290 nan 0.000 0.495 18 K N 1.154 121.537 120.400 -0.029 0.000 2.489 18 K HA 0.238 4.558 4.320 -0.000 0.000 0.278 18 K C -0.603 175.972 176.600 -0.042 0.000 1.000 18 K CA 0.076 56.339 56.287 -0.041 0.000 1.012 18 K CB 0.377 32.854 32.500 -0.038 0.000 0.903 18 K HN 0.188 nan 8.250 nan 0.000 0.485 19 V N 3.546 123.423 119.914 -0.062 0.000 2.610 19 V HA 0.162 4.282 4.120 -0.000 0.000 0.298 19 V C -0.969 175.062 176.094 -0.105 0.000 1.067 19 V CA -0.864 61.397 62.300 -0.066 0.000 0.894 19 V CB 2.083 33.875 31.823 -0.051 0.000 1.015 19 V HN 0.831 nan 8.190 nan 0.000 0.432 20 T N 6.174 120.671 114.554 -0.096 0.000 2.809 20 T HA 0.558 4.907 4.350 -0.000 0.000 0.296 20 T C -0.217 174.421 174.700 -0.103 0.000 1.015 20 T CA -0.335 61.693 62.100 -0.120 0.000 0.954 20 T CB 0.871 69.688 68.868 -0.086 0.000 0.950 20 T HN 0.397 nan 8.240 nan 0.000 0.450 21 L N 3.080 124.207 121.223 -0.160 0.000 2.342 21 L HA 0.249 4.589 4.340 -0.000 0.000 0.285 21 L C 0.747 177.661 176.870 0.074 0.000 1.095 21 L CA -0.386 54.406 54.840 -0.079 0.000 0.843 21 L CB 0.283 42.186 42.059 -0.260 0.000 1.201 21 L HN 0.576 nan 8.230 nan 0.000 0.445 22 S N 2.492 118.233 115.700 0.070 0.000 3.900 22 S HA 0.016 4.486 4.470 -0.000 0.000 0.248 22 S C 0.118 174.793 174.600 0.125 0.000 1.310 22 S CA -0.472 57.779 58.200 0.084 0.000 0.915 22 S CB -0.264 62.960 63.200 0.040 0.000 1.588 22 S HN 0.684 nan 8.310 nan 0.000 0.472 23 c N 4.963 123.682 118.600 0.199 0.000 2.349 23 c HA 0.422 4.992 4.570 -0.000 0.000 0.348 23 c C 0.568 174.702 174.090 0.075 0.000 1.223 23 c CA -0.706 55.699 56.329 0.127 0.000 1.746 23 c CB -1.761 40.784 42.510 0.059 0.000 2.360 23 c HN 0.721 nan 8.230 nan 0.000 0.533 24 N N 2.355 121.075 118.700 0.034 0.000 2.681 24 N HA 0.759 5.499 4.740 -0.000 0.000 0.311 24 N C -0.823 174.681 175.510 -0.010 0.000 1.303 24 N CA -0.468 52.594 53.050 0.020 0.000 0.926 24 N CB 0.652 39.149 38.487 0.016 0.000 1.136 24 N HN 0.896 nan 8.380 nan 0.000 0.592 25 Q N -2.664 117.127 119.800 -0.014 0.000 2.874 25 Q HA 0.490 4.830 4.340 -0.000 0.000 0.303 25 Q C -1.690 174.289 176.000 -0.035 0.000 0.876 25 Q CA -0.892 54.893 55.803 -0.029 0.000 0.765 25 Q CB 1.146 29.856 28.738 -0.047 0.000 1.478 25 Q HN 0.541 nan 8.270 nan 0.000 0.434 26 T N -1.652 112.871 114.554 -0.051 0.000 4.519 26 T HA 0.293 4.643 4.350 -0.000 0.000 0.261 26 T C -0.815 173.807 174.700 -0.131 0.000 0.931 26 T CA 0.039 62.097 62.100 -0.070 0.000 1.158 26 T CB -1.064 67.783 68.868 -0.035 0.000 0.926 26 T HN 0.714 nan 8.240 nan 0.000 0.504 27 N N 0.656 119.221 118.700 -0.224 0.000 2.143 27 N HA 0.228 4.968 4.740 -0.000 0.000 0.222 27 N C 0.359 175.460 175.510 -0.681 0.000 1.264 27 N CA -0.361 52.404 53.050 -0.475 0.000 0.897 27 N CB -0.052 38.115 38.487 -0.534 0.000 1.092 27 N HN 0.267 nan 8.380 nan 0.000 0.516 28 N N -0.749 117.712 118.700 -0.398 0.000 2.850 28 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 28 N C -1.366 174.009 175.510 -0.224 0.000 1.060 28 N CA 0.674 53.553 53.050 -0.286 0.000 0.825 28 N CB -1.535 36.797 38.487 -0.258 0.000 1.132 28 N HN 0.477 nan 8.380 nan 0.000 0.564 29 H N 0.056 119.069 119.070 -0.095 0.000 2.580 29 H HA 0.278 4.834 4.556 -0.000 0.000 0.322 29 H C 1.066 176.338 175.328 -0.093 0.000 1.082 29 H CA -0.245 55.758 56.048 -0.075 0.000 1.383 29 H CB 0.830 30.563 29.762 -0.048 0.000 1.450 29 H HN 0.184 nan 8.280 nan 0.000 0.505 30 N N 1.349 120.089 118.700 0.067 0.000 2.463 30 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 30 N C -0.252 175.190 175.510 -0.113 0.000 1.078 30 N CA 0.269 53.309 53.050 -0.018 0.000 0.902 30 N CB 0.316 38.817 38.487 0.024 0.000 0.970 30 N HN 0.527 nan 8.380 nan 0.000 0.451 31 N N 0.252 118.885 118.700 -0.111 0.000 2.400 31 N HA 0.474 5.214 4.740 -0.000 0.000 0.288 31 N C -0.973 174.282 175.510 -0.424 0.000 1.024 31 N CA -0.259 52.617 53.050 -0.289 0.000 0.894 31 N CB 1.418 39.890 38.487 -0.024 0.000 1.173 31 N HN -0.119 nan 8.380 nan 0.000 0.487 32 M N 2.352 121.357 119.600 -0.992 0.000 2.421 32 M HA 0.404 4.884 4.480 -0.000 0.000 0.287 32 M C -1.791 173.828 176.300 -1.135 0.000 1.183 32 M CA -0.593 54.147 55.300 -0.934 0.000 0.916 32 M CB 2.051 33.913 32.600 -1.231 0.000 1.701 32 M HN 0.495 nan 8.290 nan 0.000 0.470 33 Y N -0.697 119.600 120.300 -0.006 0.000 2.644 33 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 33 Y C -1.466 174.535 175.900 0.168 0.000 1.119 33 Y CA -1.152 57.097 58.100 0.248 0.000 1.060 33 Y CB 1.409 40.018 38.460 0.248 0.000 1.294 33 Y HN 0.669 nan 8.280 nan 0.000 0.472 34 W N 0.822 122.342 121.300 0.367 0.000 2.785 34 W HA 0.665 5.325 4.660 -0.000 0.000 0.333 34 W C -1.501 175.027 176.519 0.016 0.000 1.062 34 W CA -0.434 57.030 57.345 0.198 0.000 1.233 34 W CB 1.541 30.988 29.460 -0.021 0.000 1.413 34 W HN 0.374 nan 8.180 nan 0.000 0.489 35 Y N 0.725 121.372 120.300 0.579 0.000 2.662 35 Y HA 0.545 5.095 4.550 -0.000 0.000 0.335 35 Y C -0.009 176.158 175.900 0.445 0.000 1.066 35 Y CA -1.667 56.665 58.100 0.387 0.000 1.116 35 Y CB 2.125 40.777 38.460 0.320 0.000 1.308 35 Y HN 0.293 nan 8.280 nan 0.000 0.502 36 R N 1.978 122.784 120.500 0.509 0.000 2.644 36 R HA 0.183 4.523 4.340 -0.000 0.000 0.271 36 R C -1.103 175.367 176.300 0.284 0.000 1.687 36 R CA -0.464 55.925 56.100 0.481 0.000 1.655 36 R CB 0.540 31.087 30.300 0.411 0.000 1.285 36 R HN 0.628 nan 8.270 nan 0.000 0.643 37 Q N 2.127 122.073 119.800 0.244 0.000 2.332 37 Q HA 0.156 4.496 4.340 -0.000 0.000 0.263 37 Q C -1.146 174.897 176.000 0.072 0.000 0.979 37 Q CA 1.125 56.990 55.803 0.104 0.000 0.885 37 Q CB 1.333 30.044 28.738 -0.044 0.000 1.218 37 Q HN 0.642 nan 8.270 nan 0.000 0.405 38 D N -0.030 120.407 120.400 0.061 0.000 2.769 38 D HA 0.151 4.791 4.640 -0.000 0.000 0.309 38 D C -1.443 174.886 176.300 0.048 0.000 1.315 38 D CA -0.354 53.675 54.000 0.048 0.000 0.780 38 D CB 1.083 41.916 40.800 0.055 0.000 1.312 38 D HN 0.360 nan 8.370 nan 0.000 0.437 39 T N 1.062 115.638 114.554 0.036 0.000 2.771 39 T HA 0.491 4.841 4.350 -0.000 0.000 0.277 39 T C 0.856 175.582 174.700 0.043 0.000 0.919 39 T CA 1.056 63.172 62.100 0.027 0.000 1.163 39 T CB 0.016 68.895 68.868 0.019 0.000 0.876 39 T HN 0.573 nan 8.240 nan 0.000 0.545 40 G N 3.150 111.961 108.800 0.018 0.000 4.020 40 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.195 40 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.195 40 G C 0.319 175.110 174.900 -0.182 0.000 1.819 40 G CA -0.555 44.525 45.100 -0.032 0.000 1.109 40 G HN 0.632 nan 8.290 nan 0.000 0.385 41 H N 0.959 120.046 119.070 0.029 0.000 2.893 41 H HA 0.514 5.070 4.556 -0.000 0.000 0.270 41 H C 1.539 176.886 175.328 0.032 0.000 1.095 41 H CA 0.982 57.050 56.048 0.033 0.000 1.186 41 H CB 0.931 30.721 29.762 0.047 0.000 1.562 41 H HN 1.291 nan 8.280 nan 0.000 0.536 42 G N 1.164 110.030 108.800 0.110 0.000 2.550 42 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.277 42 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.277 42 G C -0.434 174.519 174.900 0.089 0.000 1.190 42 G CA -0.091 45.044 45.100 0.058 0.000 0.971 42 G HN 0.297 nan 8.290 nan 0.000 0.559 43 L N 1.296 122.556 121.223 0.061 0.000 2.319 43 L HA 0.777 5.117 4.340 -0.000 0.000 0.280 43 L C 0.393 177.421 176.870 0.264 0.000 1.099 43 L CA -0.044 54.869 54.840 0.121 0.000 0.828 43 L CB 0.922 42.954 42.059 -0.044 0.000 1.150 43 L HN 0.616 nan 8.230 nan 0.000 0.442 44 R N 4.077 124.786 120.500 0.349 0.000 2.599 44 R HA 0.570 4.910 4.340 -0.000 0.000 0.295 44 R C -1.198 175.210 176.300 0.180 0.000 0.963 44 R CA -0.775 55.486 56.100 0.269 0.000 0.883 44 R CB 1.522 31.900 30.300 0.130 0.000 1.171 44 R HN 0.540 nan 8.270 nan 0.000 0.450 45 L N 3.426 124.573 121.223 -0.126 0.000 2.426 45 L HA 0.194 4.534 4.340 -0.000 0.000 0.271 45 L C 0.139 176.839 176.870 -0.282 0.000 1.169 45 L CA 0.484 54.944 54.840 -0.632 0.000 0.836 45 L CB 0.397 42.170 42.059 -0.477 0.000 1.112 45 L HN 0.659 nan 8.230 nan 0.000 0.465 46 I N 1.723 122.156 120.570 -0.229 0.000 3.904 46 I HA 0.224 4.394 4.170 -0.000 0.000 0.235 46 I C 0.085 176.067 176.117 -0.225 0.000 1.062 46 I CA 0.267 61.453 61.300 -0.190 0.000 1.574 46 I CB -0.943 36.978 38.000 -0.132 0.000 1.503 46 I HN 0.546 nan 8.210 nan 0.000 0.463 47 H N -0.252 118.827 119.070 0.014 0.000 2.851 47 H HA 0.567 5.123 4.556 -0.000 0.000 0.372 47 H C -1.070 174.388 175.328 0.217 0.000 1.158 47 H CA -0.629 55.424 56.048 0.009 0.000 1.159 47 H CB 1.748 31.510 29.762 -0.000 0.000 1.757 47 H HN 0.136 nan 8.280 nan 0.000 0.546 48 Y N -1.213 119.235 120.300 0.246 0.000 2.698 48 Y HA 0.832 5.382 4.550 -0.000 0.000 0.332 48 Y C -0.463 175.366 175.900 -0.119 0.000 1.119 48 Y CA -1.318 56.801 58.100 0.032 0.000 1.109 48 Y CB 1.243 39.657 38.460 -0.076 0.000 1.308 48 Y HN 0.600 nan 8.280 nan 0.000 0.499 49 S N -1.200 114.350 115.700 -0.250 0.000 2.618 49 S HA 0.519 4.989 4.470 -0.000 0.000 0.277 49 S C -1.676 172.652 174.600 -0.453 0.000 1.138 49 S CA -0.601 57.425 58.200 -0.289 0.000 0.844 49 S CB 0.920 63.839 63.200 -0.470 0.000 1.127 49 S HN 0.702 nan 8.310 nan 0.000 0.474 50 Y N 1.551 121.809 120.300 -0.071 0.000 2.696 50 Y HA 0.502 5.052 4.550 -0.000 0.000 0.260 50 Y C 1.220 177.076 175.900 -0.073 0.000 1.165 50 Y CA 0.533 58.600 58.100 -0.054 0.000 1.189 50 Y CB 0.876 39.345 38.460 0.015 0.000 1.180 50 Y HN 1.082 nan 8.280 nan 0.000 0.538 51 G N 0.430 109.213 108.800 -0.028 0.000 2.240 51 G HA2 0.180 4.140 3.960 -0.000 0.000 0.199 51 G HA3 0.180 4.140 3.960 -0.000 0.000 0.199 51 G C -1.241 173.629 174.900 -0.048 0.000 1.342 51 G CA -0.602 44.478 45.100 -0.034 0.000 1.145 51 G HN 0.255 nan 8.290 nan 0.000 0.477 52 A N 0.281 123.091 122.820 -0.016 0.000 2.438 52 A HA 0.657 4.977 4.320 -0.000 0.000 0.280 52 A C 1.391 178.982 177.584 0.012 0.000 1.160 52 A CA 1.493 53.525 52.037 -0.008 0.000 0.821 52 A CB -0.696 18.302 19.000 -0.003 0.000 1.101 52 A HN 2.743 nan 8.150 nan 0.000 0.515 53 G N 1.460 110.273 108.800 0.022 0.000 2.502 53 G HA2 0.169 4.129 3.960 -0.000 0.000 0.273 53 G HA3 0.169 4.129 3.960 -0.000 0.000 0.273 53 G C -0.114 174.818 174.900 0.053 0.000 1.021 53 G CA 0.529 45.654 45.100 0.042 0.000 1.333 53 G HN 2.040 nan 8.290 nan 0.000 0.508 54 S N -0.087 115.655 115.700 0.069 0.000 2.556 54 S HA 0.840 5.310 4.470 -0.000 0.000 0.280 54 S C -0.528 174.139 174.600 0.110 0.000 1.141 54 S CA 0.351 58.604 58.200 0.088 0.000 0.883 54 S CB 1.955 65.221 63.200 0.110 0.000 1.103 54 S HN 1.178 nan 8.310 nan 0.000 0.453 55 T N 3.542 118.158 114.554 0.103 0.000 3.335 55 T HA 0.508 4.858 4.350 -0.000 0.000 0.321 55 T C -1.526 173.180 174.700 0.010 0.000 0.960 55 T CA -0.485 61.672 62.100 0.095 0.000 1.034 55 T CB 1.439 70.374 68.868 0.110 0.000 1.040 55 T HN 0.558 nan 8.240 nan 0.000 0.454 56 E N 1.638 121.738 120.200 -0.166 0.000 2.336 56 E HA 0.573 4.923 4.350 -0.000 0.000 0.267 56 E C -0.640 175.528 176.600 -0.719 0.000 0.906 56 E CA -0.955 55.240 56.400 -0.342 0.000 0.781 56 E CB 1.735 31.319 29.700 -0.193 0.000 1.261 56 E HN 0.338 nan 8.360 nan 0.000 0.436 57 K N 0.082 120.204 120.400 -0.465 0.000 2.110 57 K HA 0.652 4.972 4.320 -0.000 0.000 0.263 57 K C 0.341 176.784 176.600 -0.261 0.000 0.975 57 K CA -0.472 55.568 56.287 -0.413 0.000 0.895 57 K CB 1.744 34.106 32.500 -0.229 0.000 1.060 57 K HN 0.666 nan 8.250 nan 0.000 0.448 58 G N 0.700 109.448 108.800 -0.087 0.000 2.529 58 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.174 58 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.174 58 G C 0.270 175.219 174.900 0.081 0.000 1.373 58 G CA 0.207 45.425 45.100 0.197 0.000 0.820 58 G HN 0.677 nan 8.290 nan 0.000 0.962 59 D N -0.591 119.801 120.400 -0.013 0.000 2.797 59 D HA 0.262 4.902 4.640 -0.000 0.000 0.151 59 D C -0.026 176.237 176.300 -0.063 0.000 1.472 59 D CA -0.190 53.795 54.000 -0.025 0.000 1.553 59 D CB 0.229 41.015 40.800 -0.023 0.000 1.590 59 D HN -0.012 nan 8.370 nan 0.000 0.217 60 I N 3.053 123.558 120.570 -0.108 0.000 2.310 60 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 60 I C -1.731 174.311 176.117 -0.126 0.000 1.073 60 I CA -1.340 59.911 61.300 -0.082 0.000 1.216 60 I CB 1.680 39.635 38.000 -0.075 0.000 1.415 60 I HN 0.196 nan 8.210 nan 0.000 0.480 61 P HA 0.010 nan 4.420 nan 0.000 0.209 61 P C -0.048 177.310 177.300 0.096 0.000 1.196 61 P CA 0.451 63.488 63.100 -0.106 0.000 0.906 61 P CB 0.144 31.791 31.700 -0.088 0.000 0.754 62 D N 0.956 121.396 120.400 0.068 0.000 2.703 62 D HA 0.203 4.843 4.640 -0.000 0.000 0.225 62 D C 1.224 177.544 176.300 0.034 0.000 1.119 62 D CA 2.350 56.381 54.000 0.051 0.000 0.845 62 D CB -0.328 40.486 40.800 0.023 0.000 1.182 62 D HN 0.496 nan 8.370 nan 0.000 0.493 66 K N 1.046 121.319 120.400 -0.211 0.000 2.557 66 K HA 0.899 5.219 4.320 -0.000 0.000 0.257 66 K C -1.749 174.459 176.600 -0.652 0.000 0.933 66 K CA -0.423 55.606 56.287 -0.429 0.000 0.820 66 K CB 2.093 34.477 32.500 -0.192 0.000 1.330 66 K HN 0.910 nan 8.250 nan 0.000 0.432 67 A N 1.180 123.571 122.820 -0.714 0.000 2.392 67 A HA 0.892 5.212 4.320 -0.000 0.000 0.283 67 A C -1.211 176.238 177.584 -0.225 0.000 1.197 67 A CA -0.460 51.288 52.037 -0.482 0.000 0.895 67 A CB 1.433 20.180 19.000 -0.421 0.000 1.400 67 A HN 0.872 nan 8.150 nan 0.000 0.461 68 S N -0.762 114.849 115.700 -0.147 0.000 2.582 68 S HA 0.505 4.975 4.470 -0.000 0.000 0.287 68 S C -1.166 173.495 174.600 0.102 0.000 1.146 68 S CA -0.727 57.461 58.200 -0.020 0.000 0.941 68 S CB 1.133 64.305 63.200 -0.048 0.000 1.115 68 S HN 0.769 nan 8.310 nan 0.000 0.458 69 R N 2.640 123.245 120.500 0.174 0.000 2.522 69 R HA 0.533 4.873 4.340 -0.000 0.000 0.290 69 R C -2.202 174.169 176.300 0.119 0.000 1.216 69 R CA -2.154 54.086 56.100 0.233 0.000 1.250 69 R CB 0.036 30.445 30.300 0.182 0.000 1.143 69 R HN 0.503 nan 8.270 nan 0.000 0.553 70 P HA 0.049 nan 4.420 nan 0.000 0.242 70 P C -1.030 176.298 177.300 0.047 0.000 1.197 70 P CA 0.397 63.533 63.100 0.059 0.000 0.765 70 P CB 0.417 32.146 31.700 0.049 0.000 0.936 71 S N -3.600 112.132 115.700 0.053 0.000 2.686 71 S HA 0.028 4.498 4.470 -0.000 0.000 0.272 71 S C 0.310 174.918 174.600 0.012 0.000 0.937 71 S CA -0.844 57.372 58.200 0.026 0.000 1.009 71 S CB 0.232 63.443 63.200 0.018 0.000 1.276 71 S HN -0.070 nan 8.310 nan 0.000 0.459 72 Q N 0.228 120.022 119.800 -0.011 0.000 2.369 72 Q HA 0.086 4.426 4.340 -0.000 0.000 0.206 72 Q C 0.467 176.447 176.000 -0.033 0.000 0.963 72 Q CA 1.301 57.082 55.803 -0.036 0.000 0.894 72 Q CB 0.075 28.790 28.738 -0.038 0.000 0.965 72 Q HN 0.571 nan 8.270 nan 0.000 0.475 73 E N 0.666 120.859 120.200 -0.013 0.000 2.336 73 E HA 0.244 4.594 4.350 -0.000 0.000 0.214 73 E C -0.793 175.816 176.600 0.016 0.000 1.144 73 E CA -0.011 56.384 56.400 -0.009 0.000 1.294 73 E CB -0.108 29.588 29.700 -0.008 0.000 1.263 73 E HN 0.360 nan 8.360 nan 0.000 0.439 74 N N 0.087 118.808 118.700 0.036 0.000 3.465 74 N HA 0.308 5.048 4.740 -0.000 0.000 0.244 74 N C -1.953 173.682 175.510 0.208 0.000 1.454 74 N CA -0.664 52.441 53.050 0.092 0.000 0.865 74 N CB 1.181 39.716 38.487 0.081 0.000 1.439 74 N HN -0.039 nan 8.380 nan 0.000 0.480 75 F N 1.352 121.306 119.950 0.007 0.000 3.325 75 F HA 0.169 4.696 4.527 -0.000 0.000 0.294 75 F C -1.884 174.021 175.800 0.175 0.000 0.881 75 F CA -0.419 57.601 58.000 0.033 0.000 1.478 75 F CB -0.174 38.782 39.000 -0.073 0.000 1.667 75 F HN 0.263 nan 8.300 nan 0.000 0.858 76 S N 5.695 121.397 115.700 0.003 0.000 2.500 76 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 76 S C -1.021 173.476 174.600 -0.170 0.000 1.092 76 S CA -0.704 57.508 58.200 0.020 0.000 1.030 76 S CB 2.374 65.580 63.200 0.009 0.000 1.031 76 S HN 0.705 nan 8.310 nan 0.000 0.483 77 L N 4.180 125.204 121.223 -0.332 0.000 2.264 77 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 77 L C -1.538 175.067 176.870 -0.442 0.000 1.044 77 L CA -0.775 53.709 54.840 -0.594 0.000 0.807 77 L CB 0.254 41.581 42.059 -1.221 0.000 1.192 77 L HN 0.537 nan 8.230 nan 0.000 0.425 78 I N 6.064 126.436 120.570 -0.330 0.000 2.488 78 I HA 0.432 4.602 4.170 -0.000 0.000 0.299 78 I C -0.308 175.682 176.117 -0.212 0.000 0.984 78 I CA -0.396 60.766 61.300 -0.230 0.000 1.250 78 I CB 1.598 39.498 38.000 -0.166 0.000 1.389 78 I HN 0.524 nan 8.210 nan 0.000 0.488 79 L N 1.551 122.674 121.223 -0.167 0.000 2.740 79 L HA 0.542 4.882 4.340 -0.000 0.000 0.250 79 L C -0.344 176.456 176.870 -0.117 0.000 0.997 79 L CA -0.576 54.172 54.840 -0.154 0.000 0.968 79 L CB 0.905 42.854 42.059 -0.184 0.000 1.248 79 L HN 0.437 nan 8.230 nan 0.000 0.476 80 E N 2.234 122.375 120.200 -0.097 0.000 1.998 80 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 80 E C 0.764 177.325 176.600 -0.066 0.000 0.994 80 E CA 1.316 57.673 56.400 -0.071 0.000 0.835 80 E CB 0.123 29.788 29.700 -0.059 0.000 0.786 80 E HN 0.683 nan 8.360 nan 0.000 0.467 81 L N 1.676 122.857 121.223 -0.069 0.000 2.617 81 L HA 0.187 4.527 4.340 -0.000 0.000 0.282 81 L C -0.412 176.410 176.870 -0.080 0.000 1.174 81 L CA -0.607 54.196 54.840 -0.063 0.000 1.016 81 L CB -0.304 41.720 42.059 -0.058 0.000 1.337 81 L HN 0.070 nan 8.230 nan 0.000 0.460 82 A N 3.765 126.548 122.820 -0.061 0.000 2.351 82 A HA 0.474 4.794 4.320 -0.000 0.000 0.257 82 A C 0.209 177.765 177.584 -0.047 0.000 1.087 82 A CA -0.095 51.905 52.037 -0.061 0.000 0.798 82 A CB 0.844 19.834 19.000 -0.018 0.000 1.033 82 A HN 0.636 nan 8.150 nan 0.000 0.488 83 T N 0.532 115.055 114.554 -0.052 0.000 2.942 83 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 83 T C -2.008 172.696 174.700 0.006 0.000 1.044 83 T CA -1.718 60.365 62.100 -0.030 0.000 1.023 83 T CB 1.302 70.138 68.868 -0.053 0.000 1.123 83 T HN 0.301 nan 8.240 nan 0.000 0.512 84 P HA -0.079 nan 4.420 nan 0.000 0.217 84 P C 1.149 178.476 177.300 0.045 0.000 1.148 84 P CA 1.035 64.156 63.100 0.036 0.000 0.828 84 P CB 0.048 31.768 31.700 0.032 0.000 0.783 85 S N -1.971 113.754 115.700 0.042 0.000 2.631 85 S HA 0.036 4.505 4.470 -0.000 0.000 0.217 85 S C 1.596 176.261 174.600 0.109 0.000 0.958 85 S CA 0.059 58.298 58.200 0.066 0.000 0.920 85 S CB -0.670 62.565 63.200 0.059 0.000 0.776 85 S HN 0.193 nan 8.310 nan 0.000 0.517 86 Q N 1.177 121.035 119.800 0.097 0.000 2.403 86 Q HA 0.089 4.429 4.340 -0.000 0.000 0.203 86 Q C -0.297 175.812 176.000 0.182 0.000 0.932 86 Q CA 0.325 56.237 55.803 0.181 0.000 0.945 86 Q CB 0.126 28.921 28.738 0.095 0.000 1.045 86 Q HN 0.471 nan 8.270 nan 0.000 0.511 87 T N 0.676 115.286 114.554 0.093 0.000 2.738 87 T HA 0.260 4.610 4.350 -0.000 0.000 0.293 87 T C -0.145 174.544 174.700 -0.020 0.000 0.913 87 T CA 0.057 62.175 62.100 0.030 0.000 1.103 87 T CB 0.813 69.700 68.868 0.030 0.000 0.880 87 T HN 0.057 nan 8.240 nan 0.000 0.526 88 S N 2.614 118.224 115.700 -0.151 0.000 2.715 88 S HA 0.556 5.026 4.470 -0.000 0.000 0.284 88 S C -1.912 172.462 174.600 -0.377 0.000 1.216 88 S CA -0.690 57.380 58.200 -0.217 0.000 0.970 88 S CB 0.606 63.699 63.200 -0.177 0.000 1.273 88 S HN 0.387 nan 8.310 nan 0.000 0.509 89 V N 2.530 122.254 119.914 -0.317 0.000 2.483 89 V HA 0.604 4.724 4.120 -0.000 0.000 0.297 89 V C -1.649 174.436 176.094 -0.015 0.000 1.027 89 V CA -0.501 61.704 62.300 -0.159 0.000 0.855 89 V CB 1.011 32.897 31.823 0.104 0.000 0.995 89 V HN 0.728 nan 8.190 nan 0.000 0.424 90 Y N 4.041 124.524 120.300 0.306 0.000 2.420 90 Y HA 0.804 5.354 4.550 -0.000 0.000 0.334 90 Y C -0.446 175.829 175.900 0.625 0.000 1.094 90 Y CA -1.667 56.677 58.100 0.408 0.000 1.126 90 Y CB 1.523 40.074 38.460 0.152 0.000 1.217 90 Y HN 0.489 nan 8.280 nan 0.000 0.462 91 F N 0.872 121.238 119.950 0.693 0.000 2.578 91 F HA 0.570 5.097 4.527 -0.000 0.000 0.311 91 F C -0.587 175.460 175.800 0.411 0.000 1.094 91 F CA -1.472 56.842 58.000 0.524 0.000 0.923 91 F CB 1.539 40.748 39.000 0.350 0.000 1.230 91 F HN 0.645 nan 8.300 nan 0.000 0.450 92 c N 1.380 119.932 118.600 -0.080 0.000 2.376 92 c HA 0.994 5.564 4.570 -0.000 0.000 0.335 92 c C -0.024 173.852 174.090 -0.357 0.000 1.229 92 c CA -0.619 55.290 56.329 -0.701 0.000 1.867 92 c CB 0.183 41.675 42.510 -1.697 0.000 2.319 92 c HN 1.031 nan 8.230 nan 0.000 0.515 93 A N 3.121 125.855 122.820 -0.143 0.000 2.313 93 A HA 0.963 5.283 4.320 -0.000 0.000 0.323 93 A C -0.025 177.463 177.584 -0.161 0.000 1.133 93 A CA -0.378 51.511 52.037 -0.246 0.000 0.847 93 A CB 1.241 20.427 19.000 0.309 0.000 1.308 93 A HN 1.085 nan 8.150 nan 0.000 0.475 94 S N -1.806 113.794 115.700 -0.167 0.000 2.697 94 S HA 0.966 5.436 4.470 -0.000 0.000 0.289 94 S C -0.051 174.598 174.600 0.081 0.000 1.149 94 S CA 0.013 58.211 58.200 -0.003 0.000 0.850 94 S CB 1.997 65.220 63.200 0.037 0.000 1.151 94 S HN 2.279 nan 8.310 nan 0.000 0.491 95 G N -0.841 107.892 108.800 -0.112 0.000 2.369 95 G HA2 0.432 4.392 3.960 -0.000 0.000 0.293 95 G HA3 0.432 4.392 3.960 -0.000 0.000 0.293 95 G C -0.771 173.947 174.900 -0.303 0.000 1.301 95 G CA -0.146 44.721 45.100 -0.388 0.000 0.913 95 G HN 1.283 nan 8.290 nan 0.000 0.540 96 G N -1.257 107.422 108.800 -0.201 0.000 4.079 96 G HA2 0.710 4.670 3.960 -0.000 0.000 0.271 96 G HA3 0.710 4.670 3.960 -0.000 0.000 0.271 96 G C 0.850 175.752 174.900 0.003 0.000 1.144 96 G CA 1.641 46.718 45.100 -0.038 0.000 0.700 96 G HN 2.447 nan 8.290 nan 0.000 0.500 97 G N -0.347 108.463 108.800 0.017 0.000 2.784 97 G HA2 0.362 4.322 3.960 -0.000 0.000 0.204 97 G HA3 0.362 4.322 3.960 -0.000 0.000 0.204 97 G C 0.782 175.674 174.900 -0.012 0.000 1.300 97 G CA 0.770 45.880 45.100 0.017 0.000 0.863 97 G HN 2.160 nan 8.290 nan 0.000 0.541 106 L N 2.800 124.043 121.223 0.033 0.000 2.418 106 L HA 0.645 4.985 4.340 -0.000 0.000 0.265 106 L C -0.659 176.377 176.870 0.277 0.000 1.143 106 L CA -0.944 54.007 54.840 0.184 0.000 0.809 106 L CB 0.412 42.690 42.059 0.365 0.000 1.124 106 L HN 0.451 nan 8.230 nan 0.000 0.456 107 Y N 1.182 121.687 120.300 0.342 0.000 2.594 107 Y HA 0.430 4.980 4.550 -0.000 0.000 0.338 107 Y C -0.211 175.892 175.900 0.338 0.000 1.019 107 Y CA -0.647 57.661 58.100 0.346 0.000 1.306 107 Y CB 0.768 39.424 38.460 0.326 0.000 1.094 107 Y HN 0.286 nan 8.280 nan 0.000 0.534 108 F N 0.210 120.241 119.950 0.135 0.000 2.352 108 F HA 0.593 5.120 4.527 -0.000 0.000 0.304 108 F C 1.439 177.296 175.800 0.095 0.000 1.215 108 F CA -0.010 58.053 58.000 0.106 0.000 1.121 108 F CB 0.698 39.745 39.000 0.079 0.000 1.329 108 F HN 0.491 nan 8.300 nan 0.000 0.528 109 G N -1.212 107.731 108.800 0.239 0.000 2.316 109 G HA2 0.553 4.513 3.960 -0.000 0.000 0.196 109 G HA3 0.553 4.513 3.960 -0.000 0.000 0.196 109 G C -0.322 174.655 174.900 0.128 0.000 1.478 109 G CA 0.609 45.795 45.100 0.143 0.000 0.595 109 G HN 1.013 nan 8.290 nan 0.000 1.111 110 A N -1.820 121.078 122.820 0.130 0.000 2.429 110 A HA 0.747 5.067 4.320 -0.000 0.000 0.295 110 A C -0.425 177.119 177.584 -0.066 0.000 1.032 110 A CA 0.434 52.512 52.037 0.069 0.000 0.572 110 A CB 0.101 19.109 19.000 0.013 0.000 1.487 110 A HN 1.793 nan 8.150 nan 0.000 0.632 111 G N -2.116 106.495 108.800 -0.315 0.000 2.600 111 G HA2 0.920 4.880 3.960 -0.000 0.000 0.293 111 G HA3 0.920 4.880 3.960 -0.000 0.000 0.293 111 G C -0.481 174.118 174.900 -0.501 0.000 1.408 111 G CA 1.070 45.726 45.100 -0.741 0.000 0.782 111 G HN 2.231 nan 8.290 nan 0.000 0.482 112 T N -2.637 111.692 114.554 -0.375 0.000 2.618 112 T HA 0.861 5.211 4.350 -0.000 0.000 0.286 112 T C -0.535 174.124 174.700 -0.068 0.000 1.027 112 T CA -0.664 61.343 62.100 -0.155 0.000 1.063 112 T CB 2.003 70.837 68.868 -0.056 0.000 1.440 112 T HN 1.344 nan 8.240 nan 0.000 0.505 113 R N -0.622 119.833 120.500 -0.075 0.000 2.734 113 R HA 0.842 5.182 4.340 -0.000 0.000 0.271 113 R C -2.137 174.098 176.300 -0.109 0.000 1.021 113 R CA -1.176 54.863 56.100 -0.102 0.000 0.893 113 R CB 1.207 31.457 30.300 -0.083 0.000 1.244 113 R HN 0.632 nan 8.270 nan 0.000 0.464 114 L N 0.976 122.123 121.223 -0.125 0.000 2.385 114 L HA 0.608 4.948 4.340 -0.000 0.000 0.273 114 L C -1.107 175.769 176.870 0.010 0.000 0.990 114 L CA -0.082 54.748 54.840 -0.017 0.000 0.821 114 L CB 2.509 44.653 42.059 0.142 0.000 1.279 114 L HN 0.885 nan 8.230 nan 0.000 0.412 115 S N 4.303 120.043 115.700 0.067 0.000 2.259 115 S HA 0.567 5.037 4.470 -0.000 0.000 0.181 115 S C -0.378 174.279 174.600 0.095 0.000 1.589 115 S CA -0.381 57.872 58.200 0.088 0.000 1.234 115 S CB 0.330 63.625 63.200 0.158 0.000 1.119 115 S HN 0.829 nan 8.310 nan 0.000 0.458 116 V N 0.515 120.480 119.914 0.084 0.000 2.743 116 V HA 0.685 4.805 4.120 -0.000 0.000 0.301 116 V C 0.429 176.585 176.094 0.103 0.000 1.057 116 V CA -0.480 61.872 62.300 0.087 0.000 1.006 116 V CB 1.210 33.072 31.823 0.065 0.000 1.024 116 V HN 0.572 nan 8.190 nan 0.000 0.473 117 E N 0.623 120.875 120.200 0.086 0.000 2.413 117 E HA 0.162 4.512 4.350 -0.000 0.000 0.203 117 E C -0.007 176.601 176.600 0.013 0.000 0.957 117 E CA 0.355 56.780 56.400 0.041 0.000 0.950 117 E CB 0.151 29.870 29.700 0.032 0.000 0.957 117 E HN 0.879 nan 8.360 nan 0.000 0.497 118 D N 0.679 121.094 120.400 0.025 0.000 2.456 118 D HA 0.059 4.699 4.640 -0.000 0.000 0.219 118 D C 0.131 176.410 176.300 -0.036 0.000 1.126 118 D CA -0.289 53.673 54.000 -0.063 0.000 0.890 118 D CB 0.930 41.640 40.800 -0.150 0.000 1.025 118 D HN -0.026 nan 8.370 nan 0.000 0.511 119 L N 3.892 125.078 121.223 -0.062 0.000 2.567 119 L HA 0.276 4.616 4.340 -0.000 0.000 0.225 119 L C 0.498 177.263 176.870 -0.176 0.000 1.119 119 L CA 0.481 55.304 54.840 -0.029 0.000 0.871 119 L CB -0.036 42.008 42.059 -0.026 0.000 1.036 119 L HN 0.222 nan 8.230 nan 0.000 0.459 120 R N 1.229 121.547 120.500 -0.305 0.000 3.436 120 R HA 0.294 4.634 4.340 -0.000 0.000 0.247 120 R C 0.087 176.195 176.300 -0.319 0.000 1.434 120 R CA 0.433 56.212 56.100 -0.534 0.000 1.543 120 R CB -0.352 29.635 30.300 -0.523 0.000 1.289 120 R HN 0.409 nan 8.270 nan 0.000 0.664 121 N N -1.805 116.819 118.700 -0.127 0.000 1.848 121 N HA -0.113 4.627 4.740 -0.000 0.000 0.236 121 N C -0.028 175.645 175.510 0.272 0.000 1.427 121 N CA -0.048 52.935 53.050 -0.111 0.000 0.732 121 N CB 0.038 38.136 38.487 -0.647 0.000 1.067 121 N HN 0.093 nan 8.380 nan 0.000 0.540 122 V N 1.559 121.805 119.914 0.553 0.000 2.341 122 V HA 0.562 4.682 4.120 -0.000 0.000 0.248 122 V C 0.394 176.900 176.094 0.687 0.000 1.107 122 V CA -0.047 62.702 62.300 0.748 0.000 1.069 122 V CB -1.228 31.018 31.823 0.705 0.000 1.177 122 V HN 0.359 nan 8.190 nan 0.000 0.492 123 T N 3.762 118.643 114.554 0.545 0.000 2.928 123 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 123 T C -2.580 172.196 174.700 0.127 0.000 1.008 123 T CA -2.313 59.968 62.100 0.301 0.000 1.057 123 T CB 1.498 70.515 68.868 0.248 0.000 1.018 123 T HN 0.481 nan 8.240 nan 0.000 0.493 124 P HA 0.150 nan 4.420 nan 0.000 0.267 124 P C -2.408 174.478 177.300 -0.690 0.000 1.201 124 P CA -0.974 61.691 63.100 -0.726 0.000 0.775 124 P CB -0.346 31.057 31.700 -0.495 0.000 0.854 125 P HA 0.152 nan 4.420 nan 0.000 0.287 125 P C -0.849 176.053 177.300 -0.663 0.000 1.294 125 P CA -0.074 62.185 63.100 -1.402 0.000 0.776 125 P CB 0.618 31.502 31.700 -1.360 0.000 0.889 126 K N 2.529 122.679 120.400 -0.417 0.000 2.284 126 K HA 0.286 4.606 4.320 -0.000 0.000 0.287 126 K C -0.213 176.312 176.600 -0.126 0.000 1.081 126 K CA -0.684 55.494 56.287 -0.182 0.000 0.910 126 K CB 1.185 33.653 32.500 -0.052 0.000 1.088 126 K HN 0.240 nan 8.250 nan 0.000 0.478 127 V N 3.972 123.812 119.914 -0.123 0.000 2.304 127 V HA 0.145 4.265 4.120 -0.000 0.000 0.269 127 V C -0.207 175.856 176.094 -0.052 0.000 1.036 127 V CA -0.091 62.163 62.300 -0.077 0.000 0.840 127 V CB 0.774 32.538 31.823 -0.099 0.000 1.036 127 V HN 0.747 nan 8.190 nan 0.000 0.466 128 S N 6.262 121.955 115.700 -0.012 0.000 2.598 128 S HA 0.723 5.193 4.470 -0.000 0.000 0.267 128 S C -0.323 174.257 174.600 -0.034 0.000 1.189 128 S CA -0.602 57.572 58.200 -0.044 0.000 1.010 128 S CB 1.114 64.302 63.200 -0.021 0.000 1.084 128 S HN 0.849 nan 8.310 nan 0.000 0.541 129 L N 1.340 122.497 121.223 -0.110 0.000 2.969 129 L HA 0.343 4.683 4.340 -0.000 0.000 0.250 129 L C -1.898 174.925 176.870 -0.078 0.000 0.953 129 L CA -0.350 54.483 54.840 -0.010 0.000 1.066 129 L CB 0.140 42.189 42.059 -0.016 0.000 1.497 129 L HN 0.497 nan 8.230 nan 0.000 0.512 130 F N 2.307 122.273 119.950 0.027 0.000 2.362 130 F HA 0.584 5.111 4.527 -0.000 0.000 0.311 130 F C 0.770 176.552 175.800 -0.030 0.000 1.161 130 F CA -0.131 57.872 58.000 0.006 0.000 1.085 130 F CB 0.963 39.962 39.000 -0.002 0.000 1.311 130 F HN 0.449 nan 8.300 nan 0.000 0.524 131 E N 0.426 120.703 120.200 0.128 0.000 2.416 131 E HA 0.497 4.847 4.350 -0.000 0.000 0.273 131 E C -2.955 173.571 176.600 -0.122 0.000 0.935 131 E CA -2.138 54.210 56.400 -0.087 0.000 0.784 131 E CB 1.516 31.150 29.700 -0.110 0.000 1.301 131 E HN 0.231 nan 8.360 nan 0.000 0.454 132 P HA -0.043 nan 4.420 nan 0.000 0.269 132 P C 0.106 177.330 177.300 -0.126 0.000 1.217 132 P CA -0.160 62.806 63.100 -0.223 0.000 0.783 132 P CB 0.762 32.252 31.700 -0.351 0.000 0.898 133 S N 1.147 116.800 115.700 -0.078 0.000 2.596 133 S HA 0.205 4.675 4.470 -0.000 0.000 0.262 133 S C 0.790 175.381 174.600 -0.015 0.000 1.218 133 S CA -0.375 57.806 58.200 -0.031 0.000 0.998 133 S CB 0.348 63.534 63.200 -0.022 0.000 1.060 133 S HN 0.370 nan 8.310 nan 0.000 0.552 134 K N -0.154 120.252 120.400 0.011 0.000 2.399 134 K HA 0.431 4.751 4.320 -0.000 0.000 0.204 134 K C 0.859 177.478 176.600 0.031 0.000 1.023 134 K CA 0.420 56.727 56.287 0.033 0.000 1.127 134 K CB 0.390 32.915 32.500 0.043 0.000 0.856 134 K HN 0.636 nan 8.250 nan 0.000 0.514 135 A N 1.281 124.109 122.820 0.014 0.000 2.343 135 A HA 0.033 4.353 4.320 -0.000 0.000 0.223 135 A C 0.731 178.320 177.584 0.008 0.000 1.214 135 A CA 0.010 52.054 52.037 0.011 0.000 0.900 135 A CB 0.113 19.114 19.000 0.002 0.000 0.942 135 A HN 0.290 nan 8.150 nan 0.000 0.507 136 E N -0.552 119.651 120.200 0.006 0.000 3.729 136 E HA 0.405 4.755 4.350 -0.000 0.000 0.195 136 E C -0.180 176.441 176.600 0.034 0.000 1.005 136 E CA -0.191 56.210 56.400 0.002 0.000 1.356 136 E CB 0.002 29.683 29.700 -0.032 0.000 1.138 136 E HN 0.344 nan 8.360 nan 0.000 0.450 137 I N -0.090 120.535 120.570 0.092 0.000 3.813 137 I HA 0.498 4.668 4.170 -0.000 0.000 0.323 137 I C 0.239 176.511 176.117 0.259 0.000 1.536 137 I CA 0.138 61.583 61.300 0.242 0.000 1.083 137 I CB 0.637 38.751 38.000 0.189 0.000 1.265 137 I HN 0.303 nan 8.210 nan 0.000 0.507 138 A N -0.024 122.861 122.820 0.108 0.000 1.428 138 A HA 0.047 4.367 4.320 -0.000 0.000 0.209 138 A C 1.333 178.925 177.584 0.014 0.000 1.887 138 A CA 0.366 52.429 52.037 0.044 0.000 1.545 138 A CB -0.339 18.695 19.000 0.058 0.000 1.456 138 A HN 0.302 nan 8.150 nan 0.000 0.330 139 N N 0.624 119.335 118.700 0.019 0.000 2.144 139 N HA -0.269 4.471 4.740 -0.000 0.000 0.195 139 N C 1.156 176.664 175.510 -0.003 0.000 1.006 139 N CA 1.948 55.002 53.050 0.006 0.000 0.880 139 N CB -0.180 38.310 38.487 0.005 0.000 1.018 139 N HN 0.732 nan 8.380 nan 0.000 0.443 140 K N -0.638 119.759 120.400 -0.006 0.000 2.553 140 K HA 0.212 4.532 4.320 -0.000 0.000 0.205 140 K C -0.146 176.441 176.600 -0.022 0.000 1.168 140 K CA -0.162 56.116 56.287 -0.015 0.000 1.043 140 K CB 0.631 33.119 32.500 -0.020 0.000 0.967 140 K HN -0.066 nan 8.250 nan 0.000 0.585 141 Q N 0.477 120.260 119.800 -0.028 0.000 2.406 141 Q HA -0.201 4.139 4.340 -0.000 0.000 0.236 141 Q C -0.905 175.087 176.000 -0.014 0.000 0.799 141 Q CA 1.378 57.146 55.803 -0.060 0.000 1.286 141 Q CB -1.375 27.332 28.738 -0.052 0.000 1.615 141 Q HN 0.435 nan 8.270 nan 0.000 0.621 142 K N -0.195 120.204 120.400 -0.001 0.000 2.221 142 K HA 0.834 5.154 4.320 -0.000 0.000 0.243 142 K C -0.805 175.793 176.600 -0.004 0.000 0.968 142 K CA -0.051 56.223 56.287 -0.021 0.000 0.846 142 K CB 1.997 34.461 32.500 -0.061 0.000 1.141 142 K HN 0.127 nan 8.250 nan 0.000 0.434 143 A N 1.081 123.862 122.820 -0.064 0.000 2.456 143 A HA 0.343 4.663 4.320 -0.000 0.000 0.288 143 A C -1.097 176.361 177.584 -0.210 0.000 1.042 143 A CA -0.664 51.295 52.037 -0.130 0.000 0.738 143 A CB 1.368 20.271 19.000 -0.161 0.000 1.266 143 A HN 0.507 nan 8.150 nan 0.000 0.407 144 T N 4.440 118.873 114.554 -0.202 0.000 2.891 144 T HA 0.483 4.833 4.350 -0.000 0.000 0.315 144 T C 0.633 175.190 174.700 -0.239 0.000 1.054 144 T CA -0.097 61.873 62.100 -0.216 0.000 0.958 144 T CB -0.727 68.046 68.868 -0.159 0.000 1.008 144 T HN 0.592 nan 8.240 nan 0.000 0.521 145 L N 2.209 123.247 121.223 -0.309 0.000 2.642 145 L HA 0.972 5.312 4.340 -0.000 0.000 0.229 145 L C 0.034 176.833 176.870 -0.119 0.000 1.179 145 L CA -1.054 53.626 54.840 -0.265 0.000 0.834 145 L CB 0.329 42.162 42.059 -0.377 0.000 1.515 145 L HN 0.306 nan 8.230 nan 0.000 0.512 146 V N -1.530 118.445 119.914 0.102 0.000 3.236 146 V HA 0.501 4.621 4.120 -0.000 0.000 0.287 146 V C -1.660 174.700 176.094 0.443 0.000 1.491 146 V CA -0.605 61.873 62.300 0.297 0.000 1.037 146 V CB 1.853 33.762 31.823 0.143 0.000 1.160 146 V HN 1.133 nan 8.190 nan 0.000 0.453 147 c N 4.942 123.798 118.600 0.425 0.000 3.080 147 c HA 0.932 5.502 4.570 -0.000 0.000 0.307 147 c C -0.926 173.247 174.090 0.139 0.000 1.311 147 c CA -0.390 56.028 56.329 0.149 0.000 1.533 147 c CB 1.215 43.571 42.510 -0.256 0.000 1.970 147 c HN 0.985 nan 8.230 nan 0.000 0.467 148 L N 2.305 123.583 121.223 0.091 0.000 2.267 148 L HA 0.917 5.257 4.340 -0.000 0.000 0.264 148 L C 0.435 177.341 176.870 0.061 0.000 1.021 148 L CA 0.069 54.978 54.840 0.115 0.000 0.861 148 L CB 1.333 43.495 42.059 0.172 0.000 1.443 148 L HN 0.898 nan 8.230 nan 0.000 0.475 149 A N 0.442 123.326 122.820 0.106 0.000 2.822 149 A HA 0.350 4.670 4.320 -0.000 0.000 0.208 149 A C -0.600 177.161 177.584 0.295 0.000 1.653 149 A CA -0.405 51.684 52.037 0.088 0.000 1.521 149 A CB -0.015 19.037 19.000 0.087 0.000 1.031 149 A HN 0.369 nan 8.150 nan 0.000 0.756 150 R N 0.415 121.097 120.500 0.304 0.000 2.740 150 R HA 0.695 5.035 4.340 -0.000 0.000 0.282 150 R C 0.054 176.609 176.300 0.425 0.000 0.969 150 R CA 0.472 56.846 56.100 0.457 0.000 0.918 150 R CB 1.630 32.105 30.300 0.291 0.000 1.175 150 R HN 1.581 nan 8.270 nan 0.000 0.464 151 G N 3.909 113.056 108.800 0.579 0.000 2.857 151 G HA2 0.057 4.017 3.960 -0.000 0.000 0.166 151 G HA3 0.057 4.017 3.960 -0.000 0.000 0.166 151 G C -1.009 174.263 174.900 0.619 0.000 1.060 151 G CA -0.044 45.313 45.100 0.428 0.000 0.976 151 G HN 0.664 nan 8.290 nan 0.000 0.549 152 F N -3.111 116.948 119.950 0.182 0.000 4.003 152 F HA 0.802 5.329 4.527 -0.000 0.000 0.330 152 F C 0.087 176.126 175.800 0.399 0.000 1.046 152 F CA -1.327 56.812 58.000 0.233 0.000 0.829 152 F CB -0.034 39.064 39.000 0.164 0.000 1.752 152 F HN 0.194 nan 8.300 nan 0.000 0.500 153 F N 0.644 120.686 119.950 0.153 0.000 2.581 153 F HA 0.562 5.089 4.527 -0.000 0.000 0.278 153 F C -2.278 173.485 175.800 -0.061 0.000 1.000 153 F CA -0.616 57.432 58.000 0.081 0.000 1.230 153 F CB -0.373 38.772 39.000 0.243 0.000 1.008 153 F HN 0.093 nan 8.300 nan 0.000 0.695 154 P HA 0.069 nan 4.420 nan 0.000 0.264 154 P C -0.456 176.625 177.300 -0.366 0.000 1.537 154 P CA 0.315 63.358 63.100 -0.095 0.000 1.189 154 P CB -0.345 31.564 31.700 0.348 0.000 1.687 155 D N 0.290 120.204 120.400 -0.810 0.000 2.370 155 D HA -0.135 4.505 4.640 -0.000 0.000 0.256 155 D C -0.172 175.780 176.300 -0.581 0.000 1.197 155 D CA 0.413 53.934 54.000 -0.799 0.000 0.922 155 D CB -0.429 39.659 40.800 -1.186 0.000 0.911 155 D HN 0.438 nan 8.370 nan 0.000 0.517 156 H N 0.786 119.753 119.070 -0.171 0.000 2.482 156 H HA 0.331 4.887 4.556 -0.000 0.000 0.231 156 H C 0.213 175.354 175.328 -0.311 0.000 1.612 156 H CA -0.527 55.445 56.048 -0.126 0.000 1.279 156 H CB 0.219 30.001 29.762 0.033 0.000 1.562 156 H HN 0.078 nan 8.280 nan 0.000 0.553 157 V N -0.457 119.402 119.914 -0.091 0.000 2.971 157 V HA 0.676 4.796 4.120 -0.000 0.000 0.309 157 V C -0.714 175.370 176.094 -0.017 0.000 1.130 157 V CA -1.066 61.176 62.300 -0.096 0.000 0.964 157 V CB 3.123 35.051 31.823 0.175 0.000 1.029 157 V HN 0.233 nan 8.190 nan 0.000 0.427 158 E N 3.543 123.739 120.200 -0.007 0.000 2.283 158 E HA 0.661 5.010 4.350 -0.000 0.000 0.258 158 E C -0.872 175.757 176.600 0.049 0.000 0.893 158 E CA -0.448 55.976 56.400 0.039 0.000 0.798 158 E CB 1.718 31.455 29.700 0.062 0.000 1.242 158 E HN 0.727 nan 8.360 nan 0.000 0.414 159 L N 1.166 122.413 121.223 0.040 0.000 2.444 159 L HA 0.497 4.837 4.340 -0.000 0.000 0.251 159 L C 0.571 177.413 176.870 -0.046 0.000 1.247 159 L CA 0.416 55.258 54.840 0.004 0.000 0.825 159 L CB 0.161 42.219 42.059 -0.003 0.000 1.129 159 L HN 0.500 nan 8.230 nan 0.000 0.527 160 S N -1.700 113.892 115.700 -0.180 0.000 2.567 160 S HA 0.585 5.055 4.470 -0.000 0.000 0.270 160 S C -2.426 171.773 174.600 -0.667 0.000 1.152 160 S CA -0.694 57.256 58.200 -0.417 0.000 0.835 160 S CB 0.540 63.327 63.200 -0.689 0.000 1.115 160 S HN 0.364 nan 8.310 nan 0.000 0.459 161 W N 2.980 123.898 121.300 -0.637 0.000 2.393 161 W HA 0.614 5.274 4.660 -0.000 0.000 0.315 161 W C -1.365 174.905 176.519 -0.414 0.000 1.009 161 W CA -0.393 56.733 57.345 -0.366 0.000 1.313 161 W CB 0.745 30.123 29.460 -0.136 0.000 1.269 161 W HN 0.570 nan 8.180 nan 0.000 0.420 162 W N 2.733 124.134 121.300 0.168 0.000 2.578 162 W HA 0.777 5.436 4.660 -0.000 0.000 0.353 162 W C -0.803 175.778 176.519 0.103 0.000 1.088 162 W CA -1.315 56.091 57.345 0.103 0.000 1.235 162 W CB 0.440 29.922 29.460 0.038 0.000 1.362 162 W HN -0.196 nan 8.180 nan 0.000 0.592 163 V N 2.438 122.524 119.914 0.287 0.000 2.686 163 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 163 V C 0.261 176.444 176.094 0.148 0.000 1.065 163 V CA -1.255 61.135 62.300 0.150 0.000 0.894 163 V CB 0.736 32.610 31.823 0.086 0.000 1.004 163 V HN 0.919 nan 8.190 nan 0.000 0.424 164 N N 2.437 121.265 118.700 0.213 0.000 1.424 164 N HA -0.266 4.474 4.740 -0.000 0.000 0.101 164 N C 1.266 176.835 175.510 0.100 0.000 0.812 164 N CA 0.950 54.091 53.050 0.153 0.000 0.837 164 N CB -0.539 37.969 38.487 0.036 0.000 0.857 164 N HN 0.949 nan 8.380 nan 0.000 0.705 165 G N -0.217 108.599 108.800 0.026 0.000 2.598 165 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.215 165 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.215 165 G C 0.572 175.496 174.900 0.039 0.000 1.131 165 G CA 1.127 46.234 45.100 0.012 0.000 0.785 165 G HN 0.252 nan 8.290 nan 0.000 0.539 166 K N -0.547 119.890 120.400 0.061 0.000 2.450 166 K HA 0.588 4.908 4.320 -0.000 0.000 0.248 166 K C -0.360 176.311 176.600 0.118 0.000 1.056 166 K CA -0.763 55.568 56.287 0.073 0.000 0.974 166 K CB 0.996 33.525 32.500 0.048 0.000 1.334 166 K HN 0.077 nan 8.250 nan 0.000 0.516 167 E N 0.835 121.078 120.200 0.072 0.000 2.199 167 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 167 E C -0.741 175.724 176.600 -0.225 0.000 0.882 167 E CA -0.901 55.530 56.400 0.051 0.000 0.759 167 E CB 1.295 31.075 29.700 0.133 0.000 1.148 167 E HN 0.380 nan 8.360 nan 0.000 0.412 168 V N 2.150 121.984 119.914 -0.133 0.000 3.185 168 V HA 0.217 4.337 4.120 -0.000 0.000 0.305 168 V C 0.032 175.933 176.094 -0.322 0.000 1.090 168 V CA -0.155 62.046 62.300 -0.165 0.000 1.107 168 V CB 0.894 32.736 31.823 0.031 0.000 1.061 168 V HN 0.746 nan 8.190 nan 0.000 0.480 169 H N 1.854 120.962 119.070 0.063 0.000 2.355 169 H HA 0.725 5.281 4.556 -0.000 0.000 0.232 169 H C 0.106 175.448 175.328 0.023 0.000 1.422 169 H CA 0.557 56.627 56.048 0.038 0.000 1.261 169 H CB 0.723 30.509 29.762 0.040 0.000 1.595 169 H HN 0.924 nan 8.280 nan 0.000 0.529 170 S N -1.424 114.326 115.700 0.083 0.000 2.701 170 S HA 0.403 4.873 4.470 -0.000 0.000 0.267 170 S C 0.741 175.317 174.600 -0.040 0.000 1.034 170 S CA 0.664 58.881 58.200 0.028 0.000 0.867 170 S CB 0.610 63.828 63.200 0.030 0.000 1.123 170 S HN 0.682 nan 8.310 nan 0.000 0.470 171 G N 0.691 109.437 108.800 -0.091 0.000 5.045 171 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.229 171 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.229 171 G C 0.278 175.072 174.900 -0.178 0.000 1.440 171 G CA 0.155 45.133 45.100 -0.203 0.000 0.936 171 G HN 1.895 nan 8.290 nan 0.000 0.690 172 V N 1.959 121.805 119.914 -0.112 0.000 3.036 172 V HA 0.165 4.285 4.120 -0.000 0.000 0.283 172 V C 1.256 177.373 176.094 0.037 0.000 1.064 172 V CA 1.796 64.140 62.300 0.073 0.000 1.222 172 V CB 0.548 32.432 31.823 0.103 0.000 0.785 172 V HN 1.041 nan 8.190 nan 0.000 0.433 173 S N 3.505 119.236 115.700 0.051 0.000 2.438 173 S HA 0.191 4.661 4.470 -0.000 0.000 0.227 173 S C 0.640 175.282 174.600 0.070 0.000 1.265 173 S CA -0.567 57.653 58.200 0.034 0.000 1.265 173 S CB -0.217 62.983 63.200 -0.001 0.000 0.987 173 S HN 0.872 nan 8.310 nan 0.000 0.502 174 T N 3.371 117.973 114.554 0.080 0.000 2.759 174 T HA 0.030 4.380 4.350 -0.000 0.000 0.273 174 T C -0.056 174.668 174.700 0.039 0.000 0.938 174 T CA -0.018 62.125 62.100 0.072 0.000 1.197 174 T CB -0.130 68.775 68.868 0.061 0.000 0.887 174 T HN 0.392 nan 8.240 nan 0.000 0.540 175 D N 5.501 125.921 120.400 0.033 0.000 2.662 175 D HA -0.037 4.603 4.640 -0.000 0.000 0.233 175 D C -1.271 175.010 176.300 -0.033 0.000 1.129 175 D CA -0.924 53.074 54.000 -0.003 0.000 0.851 175 D CB 1.071 41.852 40.800 -0.032 0.000 1.152 175 D HN 0.288 nan 8.370 nan 0.000 0.507 176 P HA -0.135 nan 4.420 nan 0.000 0.224 176 P C 0.030 177.297 177.300 -0.056 0.000 1.142 176 P CA 1.202 64.286 63.100 -0.026 0.000 0.778 176 P CB 0.397 32.088 31.700 -0.016 0.000 0.764 177 Q N -2.284 117.445 119.800 -0.118 0.000 2.353 177 Q HA 0.658 4.998 4.340 -0.000 0.000 0.275 177 Q C -1.363 174.435 176.000 -0.337 0.000 1.029 177 Q CA -0.761 54.941 55.803 -0.169 0.000 0.848 177 Q CB 1.681 30.340 28.738 -0.133 0.000 1.390 177 Q HN -0.070 nan 8.270 nan 0.000 0.401 178 A N 1.848 124.501 122.820 -0.279 0.000 2.286 178 A HA 0.731 5.051 4.320 -0.000 0.000 0.286 178 A C -1.151 176.253 177.584 -0.300 0.000 1.097 178 A CA -0.095 51.757 52.037 -0.309 0.000 0.821 178 A CB 0.298 19.239 19.000 -0.097 0.000 1.076 178 A HN 0.600 nan 8.150 nan 0.000 0.490 179 Y N -0.219 120.151 120.300 0.116 0.000 2.545 179 Y HA 0.595 5.145 4.550 -0.000 0.000 0.324 179 Y C 0.620 176.544 175.900 0.040 0.000 1.220 179 Y CA -0.709 57.436 58.100 0.075 0.000 1.290 179 Y CB 1.113 39.589 38.460 0.028 0.000 1.355 179 Y HN 0.590 nan 8.280 nan 0.000 0.516 180 K N 1.375 121.819 120.400 0.074 0.000 2.701 180 K HA 0.160 4.480 4.320 -0.000 0.000 0.212 180 K C 0.087 176.582 176.600 -0.174 0.000 1.035 180 K CA -0.115 55.997 56.287 -0.292 0.000 1.048 180 K CB 0.504 32.733 32.500 -0.452 0.000 1.234 180 K HN 0.890 nan 8.250 nan 0.000 0.540 181 E N 0.790 120.921 120.200 -0.114 0.000 2.076 181 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 181 E C 0.108 176.661 176.600 -0.077 0.000 0.979 181 E CA 0.494 56.856 56.400 -0.064 0.000 0.807 181 E CB 0.168 29.858 29.700 -0.016 0.000 0.761 181 E HN 0.211 nan 8.360 nan 0.000 0.454 190 Y N 0.561 120.783 120.300 -0.130 0.000 2.496 190 Y HA 0.679 5.229 4.550 -0.000 0.000 0.331 190 Y C 0.620 176.518 175.900 -0.003 0.000 1.140 190 Y CA -0.863 57.180 58.100 -0.095 0.000 1.166 190 Y CB 0.960 39.297 38.460 -0.204 0.000 1.249 190 Y HN 0.698 nan 8.280 nan 0.000 0.479 191 C N 2.232 121.661 119.300 0.216 0.000 2.470 191 C HA 0.879 5.339 4.460 -0.000 0.000 0.341 191 C C -0.672 174.445 174.990 0.211 0.000 1.190 191 C CA -0.828 58.339 59.018 0.248 0.000 1.904 191 C CB 1.248 29.167 27.740 0.298 0.000 2.354 191 C HN 0.708 nan 8.230 nan 0.000 0.509 192 L N 1.724 123.075 121.223 0.214 0.000 2.794 192 L HA 0.694 5.034 4.340 -0.000 0.000 0.261 192 L C -0.806 176.163 176.870 0.166 0.000 0.989 192 L CA 0.274 55.196 54.840 0.137 0.000 0.900 192 L CB 2.084 44.196 42.059 0.088 0.000 1.473 192 L HN 0.999 nan 8.230 nan 0.000 0.414 193 S N 0.466 116.253 115.700 0.144 0.000 2.533 193 S HA 0.949 5.419 4.470 -0.000 0.000 0.271 193 S C -0.884 173.798 174.600 0.137 0.000 1.143 193 S CA 0.005 58.291 58.200 0.144 0.000 0.891 193 S CB 1.614 64.895 63.200 0.136 0.000 1.105 193 S HN 1.138 nan 8.310 nan 0.000 0.468 194 S N 1.311 117.121 115.700 0.182 0.000 2.841 194 S HA 0.992 5.462 4.470 -0.000 0.000 0.318 194 S C -0.614 174.151 174.600 0.274 0.000 1.127 194 S CA -0.957 57.385 58.200 0.237 0.000 0.883 194 S CB 1.637 65.041 63.200 0.341 0.000 1.271 194 S HN 1.416 nan 8.310 nan 0.000 0.567 195 R N -0.868 119.767 120.500 0.225 0.000 2.855 195 R HA 0.773 5.113 4.340 -0.000 0.000 0.274 195 R C -2.430 173.445 176.300 -0.708 0.000 0.997 195 R CA -0.901 55.135 56.100 -0.108 0.000 0.856 195 R CB 0.257 30.495 30.300 -0.104 0.000 1.378 195 R HN 0.834 nan 8.270 nan 0.000 0.462 196 L N -0.153 120.592 121.223 -0.797 0.000 2.794 196 L HA 0.564 4.904 4.340 -0.000 0.000 0.261 196 L C -1.654 174.906 176.870 -0.516 0.000 0.989 196 L CA -0.486 53.869 54.840 -0.808 0.000 0.900 196 L CB 2.296 43.539 42.059 -1.361 0.000 1.473 196 L HN 0.823 nan 8.230 nan 0.000 0.414 197 R N 2.056 122.327 120.500 -0.382 0.000 2.637 197 R HA 0.888 5.228 4.340 -0.000 0.000 0.291 197 R C -1.710 174.363 176.300 -0.377 0.000 0.963 197 R CA -0.579 55.327 56.100 -0.324 0.000 0.901 197 R CB 1.881 32.018 30.300 -0.271 0.000 1.160 197 R HN 0.619 nan 8.270 nan 0.000 0.457 198 V N 1.132 120.861 119.914 -0.309 0.000 2.443 198 V HA 0.477 4.597 4.120 -0.000 0.000 0.293 198 V C 0.087 176.064 176.094 -0.195 0.000 1.021 198 V CA -0.804 61.306 62.300 -0.317 0.000 0.848 198 V CB 1.288 33.310 31.823 0.332 0.000 0.998 198 V HN 0.811 nan 8.190 nan 0.000 0.424 199 S N 3.367 118.748 115.700 -0.532 0.000 2.629 199 S HA 0.483 4.953 4.470 -0.000 0.000 0.250 199 S C 1.780 176.546 174.600 0.276 0.000 1.318 199 S CA 0.366 58.552 58.200 -0.024 0.000 0.970 199 S CB 0.422 63.664 63.200 0.070 0.000 0.996 199 S HN 1.378 nan 8.310 nan 0.000 0.563 200 A N 0.599 123.519 122.820 0.166 0.000 1.828 200 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 200 A C 1.953 179.660 177.584 0.206 0.000 1.203 200 A CA 2.066 54.116 52.037 0.021 0.000 0.614 200 A CB -1.410 17.579 19.000 -0.018 0.000 0.844 200 A HN 0.679 nan 8.150 nan 0.000 0.445 201 T N -1.402 113.293 114.554 0.234 0.000 3.609 201 T HA 0.301 4.651 4.350 -0.000 0.000 0.245 201 T C 0.394 175.221 174.700 0.211 0.000 0.980 201 T CA 0.076 62.289 62.100 0.189 0.000 0.940 201 T CB -0.899 68.026 68.868 0.094 0.000 1.105 201 T HN 0.306 nan 8.240 nan 0.000 0.627 202 F N -1.051 119.053 119.950 0.257 0.000 2.376 202 F HA 0.328 4.855 4.527 -0.000 0.000 0.234 202 F C 1.792 177.832 175.800 0.400 0.000 1.010 202 F CA -0.310 57.870 58.000 0.299 0.000 1.100 202 F CB -0.144 39.058 39.000 0.337 0.000 1.360 202 F HN 0.282 nan 8.300 nan 0.000 0.649 203 W N 0.768 122.422 121.300 0.590 0.000 2.584 203 W HA -0.085 4.575 4.660 -0.000 0.000 0.264 203 W C 1.052 177.656 176.519 0.142 0.000 1.264 203 W CA 1.302 58.869 57.345 0.370 0.000 1.306 203 W CB -0.410 29.138 29.460 0.146 0.000 1.110 203 W HN 0.298 nan 8.180 nan 0.000 0.606 204 H N -0.169 119.103 119.070 0.337 0.000 2.539 204 H HA 0.059 4.615 4.556 -0.000 0.000 0.267 204 H C 0.034 175.411 175.328 0.083 0.000 0.982 204 H CA 0.195 56.353 56.048 0.183 0.000 1.146 204 H CB -0.569 29.323 29.762 0.218 0.000 1.382 204 H HN -0.089 nan 8.280 nan 0.000 0.577 205 N N 2.096 120.909 118.700 0.188 0.000 2.420 205 N HA 0.036 4.776 4.740 -0.000 0.000 0.262 205 N C -1.963 173.559 175.510 0.020 0.000 1.144 205 N CA -1.885 51.217 53.050 0.087 0.000 0.952 205 N CB 0.944 39.461 38.487 0.049 0.000 1.081 205 N HN -0.061 nan 8.380 nan 0.000 0.480 206 P HA -0.119 nan 4.420 nan 0.000 0.238 206 P C -1.059 176.239 177.300 -0.003 0.000 1.175 206 P CA 0.948 64.045 63.100 -0.005 0.000 0.757 206 P CB -0.121 31.580 31.700 0.002 0.000 0.839 207 R N -0.896 119.606 120.500 0.004 0.000 2.725 207 R HA 0.437 4.777 4.340 -0.000 0.000 0.276 207 R C -1.072 175.226 176.300 -0.003 0.000 1.189 207 R CA -0.825 55.292 56.100 0.029 0.000 1.083 207 R CB 0.494 30.809 30.300 0.023 0.000 1.262 207 R HN -0.105 nan 8.270 nan 0.000 0.415 208 N N 1.271 119.980 118.700 0.014 0.000 3.373 208 N HA 0.237 4.977 4.740 -0.000 0.000 0.275 208 N C -1.685 173.776 175.510 -0.083 0.000 1.489 208 N CA -0.842 52.146 53.050 -0.103 0.000 0.872 208 N CB 1.400 39.733 38.487 -0.257 0.000 1.555 208 N HN 0.715 nan 8.380 nan 0.000 0.500 209 H N -0.802 118.045 119.070 -0.372 0.000 2.877 209 H HA 0.654 5.210 4.556 -0.000 0.000 0.347 209 H C -1.757 173.355 175.328 -0.360 0.000 1.042 209 H CA -0.320 55.507 56.048 -0.369 0.000 1.276 209 H CB 0.690 30.267 29.762 -0.308 0.000 1.681 209 H HN 0.397 nan 8.280 nan 0.000 0.521 210 F N 3.330 122.986 119.950 -0.489 0.000 2.483 210 F HA 0.694 5.221 4.527 -0.000 0.000 0.329 210 F C 0.080 175.617 175.800 -0.437 0.000 1.064 210 F CA -0.612 57.259 58.000 -0.215 0.000 0.986 210 F CB 1.612 40.686 39.000 0.122 0.000 1.218 210 F HN 0.377 nan 8.300 nan 0.000 0.484 211 R N 0.842 121.427 120.500 0.141 0.000 2.566 211 R HA 0.541 4.881 4.340 -0.000 0.000 0.271 211 R C -2.025 174.341 176.300 0.109 0.000 1.071 211 R CA -0.579 55.578 56.100 0.095 0.000 0.915 211 R CB 1.842 32.260 30.300 0.196 0.000 1.228 211 R HN 0.781 nan 8.270 nan 0.000 0.449 212 c N 2.305 120.879 118.600 -0.045 0.000 2.547 212 c HA 0.599 5.169 4.570 -0.000 0.000 0.313 212 c C -0.978 173.120 174.090 0.012 0.000 1.191 212 c CA -0.201 55.957 56.329 -0.285 0.000 1.474 212 c CB 1.818 43.943 42.510 -0.642 0.000 2.081 212 c HN 0.953 nan 8.230 nan 0.000 0.476 213 Q N 3.468 123.352 119.800 0.140 0.000 2.345 213 Q HA 0.655 4.995 4.340 -0.000 0.000 0.275 213 Q C -1.788 174.280 176.000 0.114 0.000 1.063 213 Q CA -0.525 55.403 55.803 0.208 0.000 0.819 213 Q CB 2.357 31.372 28.738 0.463 0.000 1.356 213 Q HN 0.668 nan 8.270 nan 0.000 0.418 214 V N 4.118 124.066 119.914 0.056 0.000 2.259 214 V HA 0.156 4.276 4.120 -0.000 0.000 0.267 214 V C -0.028 176.121 176.094 0.092 0.000 1.051 214 V CA -0.363 61.959 62.300 0.037 0.000 0.830 214 V CB 1.032 32.823 31.823 -0.053 0.000 1.080 214 V HN 0.785 nan 8.190 nan 0.000 0.467 215 Q N 3.789 123.664 119.800 0.124 0.000 2.628 215 Q HA -0.001 4.339 4.340 -0.000 0.000 0.234 215 Q C -0.249 175.801 176.000 0.084 0.000 1.348 215 Q CA -0.177 55.720 55.803 0.157 0.000 0.865 215 Q CB -0.178 28.682 28.738 0.203 0.000 1.671 215 Q HN 0.638 nan 8.270 nan 0.000 0.552 216 F N 3.105 123.061 119.950 0.010 0.000 2.543 216 F HA 0.060 4.587 4.527 -0.000 0.000 0.375 216 F C -0.486 175.441 175.800 0.211 0.000 1.075 216 F CA 0.081 58.096 58.000 0.024 0.000 1.225 216 F CB 0.476 39.472 39.000 -0.005 0.000 1.099 216 F HN 0.384 nan 8.300 nan 0.000 0.561 217 H N 5.361 124.083 119.070 -0.580 0.000 2.700 217 H HA 0.437 4.993 4.556 -0.000 0.000 0.269 217 H C 0.523 175.394 175.328 -0.762 0.000 1.222 217 H CA -0.677 55.093 56.048 -0.463 0.000 1.254 217 H CB 0.488 30.149 29.762 -0.168 0.000 1.413 217 H HN 0.844 nan 8.280 nan 0.000 0.507 218 G N 2.057 110.511 108.800 -0.576 0.000 2.990 218 G HA2 0.437 4.397 3.960 -0.000 0.000 0.208 218 G HA3 0.437 4.397 3.960 -0.000 0.000 0.208 218 G C -0.315 174.584 174.900 -0.001 0.000 1.334 218 G CA -0.951 43.969 45.100 -0.299 0.000 1.024 218 G HN 0.361 nan 8.290 nan 0.000 0.574 219 L N 1.031 122.332 121.223 0.131 0.000 2.439 219 L HA 0.235 4.575 4.340 -0.000 0.000 0.269 219 L C 0.879 177.806 176.870 0.096 0.000 1.179 219 L CA -0.388 54.535 54.840 0.137 0.000 0.828 219 L CB 0.979 43.170 42.059 0.221 0.000 1.106 219 L HN 0.343 nan 8.230 nan 0.000 0.467 220 S N 1.050 116.792 115.700 0.070 0.000 2.580 220 S HA -0.007 4.463 4.470 -0.000 0.000 0.266 220 S C 0.675 175.311 174.600 0.059 0.000 1.354 220 S CA -0.540 57.689 58.200 0.049 0.000 1.008 220 S CB 0.533 63.754 63.200 0.033 0.000 0.898 220 S HN 0.529 nan 8.310 nan 0.000 0.555 221 E N 0.837 121.063 120.200 0.044 0.000 2.382 221 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 221 E C 0.110 176.735 176.600 0.042 0.000 1.125 221 E CA 0.368 56.794 56.400 0.042 0.000 0.929 221 E CB -0.232 29.486 29.700 0.029 0.000 1.053 221 E HN 0.560 nan 8.360 nan 0.000 0.475 222 E N -0.079 120.149 120.200 0.047 0.000 2.968 222 E HA 0.101 4.451 4.350 -0.000 0.000 0.202 222 E C -0.458 176.176 176.600 0.057 0.000 0.979 222 E CA -0.158 56.268 56.400 0.044 0.000 1.192 222 E CB 0.635 30.353 29.700 0.031 0.000 1.059 222 E HN 0.022 nan 8.360 nan 0.000 0.470 223 D N 0.472 120.920 120.400 0.080 0.000 2.449 223 D HA 0.301 4.941 4.640 -0.000 0.000 0.250 223 D C -0.442 175.934 176.300 0.127 0.000 1.050 223 D CA -0.485 53.577 54.000 0.103 0.000 1.024 223 D CB 1.115 41.996 40.800 0.135 0.000 1.218 223 D HN -0.272 nan 8.370 nan 0.000 0.566 224 K N 0.478 120.962 120.400 0.141 0.000 2.280 224 K HA 0.488 4.808 4.320 -0.000 0.000 0.234 224 K C -0.856 175.910 176.600 0.276 0.000 1.028 224 K CA -0.777 55.608 56.287 0.163 0.000 0.882 224 K CB 1.793 34.351 32.500 0.097 0.000 1.194 224 K HN 0.540 nan 8.250 nan 0.000 0.458 225 W N 3.718 125.037 121.300 0.031 0.000 3.450 225 W HA 0.188 4.848 4.660 -0.000 0.000 0.316 225 W C -2.673 173.860 176.519 0.022 0.000 1.099 225 W CA -1.197 56.167 57.345 0.033 0.000 1.277 225 W CB 0.670 30.156 29.460 0.044 0.000 1.130 225 W HN 0.444 nan 8.180 nan 0.000 0.392 226 P HA 0.324 nan 4.420 nan 0.000 0.293 226 P C -0.366 177.020 177.300 0.143 0.000 1.298 226 P CA 0.399 63.532 63.100 0.056 0.000 0.757 226 P CB 1.175 32.841 31.700 -0.057 0.000 1.262 227 E N -2.391 117.863 120.200 0.090 0.000 6.574 227 E HA -0.072 4.278 4.350 -0.000 0.000 0.171 227 E C 0.312 177.001 176.600 0.148 0.000 1.464 227 E CA 1.645 58.108 56.400 0.106 0.000 2.498 227 E CB -1.950 27.815 29.700 0.109 0.000 1.837 227 E HN 0.801 nan 8.360 nan 0.000 0.466 228 G N 0.061 108.937 108.800 0.127 0.000 2.655 228 G HA2 0.564 4.524 3.960 -0.000 0.000 0.334 228 G HA3 0.564 4.524 3.960 -0.000 0.000 0.334 228 G C -1.109 173.852 174.900 0.101 0.000 1.099 228 G CA 0.421 45.580 45.100 0.098 0.000 1.075 228 G HN 1.036 nan 8.290 nan 0.000 0.463 229 S N 1.589 117.340 115.700 0.085 0.000 2.697 229 S HA 0.346 4.816 4.470 -0.000 0.000 0.313 229 S C -3.332 171.144 174.600 -0.207 0.000 0.954 229 S CA -1.079 57.113 58.200 -0.015 0.000 0.831 229 S CB 1.239 64.483 63.200 0.074 0.000 1.030 229 S HN 0.291 nan 8.310 nan 0.000 0.466 230 P HA 0.197 nan 4.420 nan 0.000 0.265 230 P C -0.685 176.253 177.300 -0.604 0.000 1.193 230 P CA -0.140 62.780 63.100 -0.300 0.000 0.765 230 P CB 0.390 31.968 31.700 -0.203 0.000 0.823 231 K N 4.826 124.907 120.400 -0.532 0.000 2.349 231 K HA 0.173 4.493 4.320 -0.000 0.000 0.288 231 K C -2.154 174.226 176.600 -0.367 0.000 1.058 231 K CA -1.783 54.105 56.287 -0.664 0.000 0.953 231 K CB -0.032 32.382 32.500 -0.143 0.000 0.997 231 K HN 0.258 nan 8.250 nan 0.000 0.477 232 P HA -0.090 nan 4.420 nan 0.000 0.257 232 P C -0.052 177.406 177.300 0.265 0.000 1.359 232 P CA -0.166 62.934 63.100 -0.000 0.000 1.239 232 P CB 0.039 31.820 31.700 0.134 0.000 1.549 233 V N 1.251 121.268 119.914 0.172 0.000 3.906 233 V HA 0.174 4.294 4.120 -0.000 0.000 0.265 233 V C 1.089 177.332 176.094 0.249 0.000 0.910 233 V CA 0.208 62.611 62.300 0.171 0.000 0.858 233 V CB -0.933 30.944 31.823 0.089 0.000 1.199 233 V HN 0.197 nan 8.190 nan 0.000 0.390 234 T N 1.863 116.505 114.554 0.147 0.000 3.535 234 T HA 0.165 4.515 4.350 -0.000 0.000 0.238 234 T C 0.551 175.368 174.700 0.195 0.000 0.909 234 T CA 0.142 62.321 62.100 0.130 0.000 0.928 234 T CB -1.435 67.468 68.868 0.058 0.000 1.134 234 T HN 0.850 nan 8.240 nan 0.000 0.627 235 Q N 0.798 120.781 119.800 0.304 0.000 2.631 235 Q HA 0.199 4.539 4.340 -0.000 0.000 0.210 235 Q C -0.724 175.409 176.000 0.222 0.000 1.094 235 Q CA -0.249 55.673 55.803 0.199 0.000 1.055 235 Q CB 0.293 29.090 28.738 0.098 0.000 1.261 235 Q HN 0.101 nan 8.270 nan 0.000 0.615 236 N N 0.380 119.135 118.700 0.091 0.000 2.726 236 N HA 0.286 5.026 4.740 -0.000 0.000 0.253 236 N C -1.076 174.425 175.510 -0.015 0.000 1.530 236 N CA -0.306 52.785 53.050 0.069 0.000 0.772 236 N CB 0.693 39.206 38.487 0.044 0.000 1.220 236 N HN 0.462 nan 8.380 nan 0.000 0.508 237 I N 1.123 121.648 120.570 -0.075 0.000 3.003 237 I HA -0.009 4.161 4.170 -0.000 0.000 0.294 237 I C 1.135 177.198 176.117 -0.089 0.000 1.237 237 I CA 0.801 62.025 61.300 -0.126 0.000 1.417 237 I CB -0.189 37.675 38.000 -0.228 0.000 1.340 237 I HN 0.491 nan 8.210 nan 0.000 0.594 238 S N 2.897 118.546 115.700 -0.084 0.000 2.672 238 S HA 0.927 5.397 4.470 -0.000 0.000 0.271 238 S C -1.031 173.529 174.600 -0.067 0.000 1.171 238 S CA -0.535 57.624 58.200 -0.068 0.000 0.817 238 S CB 2.259 65.427 63.200 -0.054 0.000 1.150 238 S HN 1.116 nan 8.310 nan 0.000 0.478 239 A N 0.714 123.495 122.820 -0.066 0.000 2.513 239 A HA 0.767 5.087 4.320 -0.000 0.000 0.296 239 A C -1.091 176.463 177.584 -0.050 0.000 1.052 239 A CA -0.636 51.370 52.037 -0.052 0.000 0.714 239 A CB 1.325 20.288 19.000 -0.062 0.000 1.279 239 A HN 1.170 nan 8.150 nan 0.000 0.397 240 E N 1.321 121.517 120.200 -0.007 0.000 2.339 240 E HA 0.907 5.257 4.350 -0.000 0.000 0.262 240 E C -0.184 176.468 176.600 0.087 0.000 0.934 240 E CA -0.272 56.130 56.400 0.004 0.000 0.802 240 E CB 1.810 31.492 29.700 -0.030 0.000 1.275 240 E HN 1.343 nan 8.360 nan 0.000 0.427 241 A N 0.451 123.352 122.820 0.134 0.000 2.387 241 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 241 A C -1.457 176.303 177.584 0.293 0.000 1.165 241 A CA -0.728 51.479 52.037 0.283 0.000 0.814 241 A CB 0.922 20.165 19.000 0.405 0.000 1.357 241 A HN 0.559 nan 8.150 nan 0.000 0.443 242 W N -0.904 120.504 121.300 0.179 0.000 3.060 242 W HA 0.602 5.262 4.660 -0.000 0.000 0.346 242 W C -0.092 176.412 176.519 -0.026 0.000 1.194 242 W CA -0.290 57.120 57.345 0.108 0.000 1.105 242 W CB 1.501 30.998 29.460 0.062 0.000 1.487 242 W HN 1.018 nan 8.180 nan 0.000 0.592 243 G N 2.731 111.803 108.800 0.453 0.000 2.329 243 G HA2 0.542 4.502 3.960 -0.000 0.000 0.309 243 G HA3 0.542 4.502 3.960 -0.000 0.000 0.309 243 G C -0.792 174.087 174.900 -0.034 0.000 1.110 243 G CA -0.396 44.760 45.100 0.094 0.000 0.923 243 G HN 0.138 nan 8.290 nan 0.000 0.430 244 R N 0.958 121.333 120.500 -0.208 0.000 2.573 244 R HA 0.715 5.055 4.340 -0.000 0.000 0.272 244 R C 0.483 176.716 176.300 -0.113 0.000 1.009 244 R CA -0.338 55.657 56.100 -0.175 0.000 1.059 244 R CB 1.227 31.391 30.300 -0.227 0.000 1.112 244 R HN 0.625 nan 8.270 nan 0.000 0.517 245 A N 0.693 123.475 122.820 -0.064 0.000 2.279 245 A HA 0.302 4.622 4.320 -0.000 0.000 0.303 245 A C -0.673 176.919 177.584 0.012 0.000 1.108 245 A CA -0.712 51.312 52.037 -0.020 0.000 0.830 245 A CB 0.307 19.296 19.000 -0.019 0.000 1.106 245 A HN 0.699 nan 8.150 nan 0.000 0.493 246 D N 0.430 120.856 120.400 0.044 0.000 2.493 246 D HA 0.290 4.930 4.640 -0.000 0.000 0.240 246 D C 0.599 176.935 176.300 0.060 0.000 1.142 246 D CA 0.971 55.017 54.000 0.077 0.000 0.872 246 D CB -0.131 40.717 40.800 0.080 0.000 1.173 246 D HN 0.673 nan 8.370 nan 0.000 0.467 316 L N 0.000 121.293 121.223 0.117 0.000 2.949 316 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 316 L CA 0.000 54.921 54.840 0.135 0.000 0.813 316 L CB 0.000 42.200 42.059 0.235 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502