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 3id5_1_F DATA FIRST_RESID 5 DATA SEQUENCE ITVKQTNMEN IYECEFNDGS FRLCTRNLVP NFNVYGERLI KYEGVEYREW DATA SEQUENCE NAFRSKLAGA ILKGLKTNPI RKGTKVLYLG AASGTTISHV SDIIELNGKA DATA SEQUENCE YGVEFSPRVV RELLLVAQRR PNIFPLLADA RFPQSYKSVV ENVDVLYVDI DATA SEQUENCE AQPDQTDIAI YNAKFFLKVN GDMLLVIKAX XXXVTKDPKE IYKTEVEKLE DATA SEQUENCE NSNFETIQII NLDPYDKDHA IVLSKYK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 175.927 176.117 -0.317 0.000 1.063 5 I CA 0.000 61.145 61.300 -0.259 0.000 1.566 5 I CB 0.000 37.901 38.000 -0.165 0.000 1.214 6 T N 3.934 118.129 114.554 -0.598 0.000 3.012 6 T HA 0.568 4.918 4.350 -0.000 0.000 0.330 6 T C -0.953 173.160 174.700 -0.977 0.000 1.321 6 T CA -0.569 60.993 62.100 -0.898 0.000 1.067 6 T CB 2.911 71.519 68.868 -0.434 0.000 1.235 6 T HN 0.284 nan 8.240 nan 0.000 0.479 7 V N 2.682 121.817 119.914 -1.298 0.000 2.444 7 V HA 0.678 4.798 4.120 -0.000 0.000 0.294 7 V C -0.304 175.566 176.094 -0.374 0.000 1.022 7 V CA -0.719 61.111 62.300 -0.783 0.000 0.850 7 V CB 1.644 32.873 31.823 -0.990 0.000 0.992 7 V HN 0.755 nan 8.190 nan 0.000 0.426 8 K N 3.422 123.734 120.400 -0.147 0.000 2.324 8 K HA 0.562 4.882 4.320 -0.000 0.000 0.253 8 K C -0.426 176.282 176.600 0.181 0.000 0.932 8 K CA -0.615 55.692 56.287 0.033 0.000 0.799 8 K CB 1.786 34.320 32.500 0.057 0.000 1.154 8 K HN 0.646 nan 8.250 nan 0.000 0.425 9 Q N 2.067 122.010 119.800 0.238 0.000 2.311 9 Q HA 0.148 4.488 4.340 -0.000 0.000 0.272 9 Q C -0.506 175.544 176.000 0.084 0.000 1.012 9 Q CA 0.244 56.194 55.803 0.246 0.000 0.891 9 Q CB 0.682 29.551 28.738 0.218 0.000 1.201 9 Q HN 0.756 nan 8.270 nan 0.000 0.391 10 T N 0.908 115.465 114.554 0.005 0.000 2.893 10 T HA 0.346 4.696 4.350 -0.000 0.000 0.279 10 T C 0.896 175.574 174.700 -0.036 0.000 0.991 10 T CA -0.446 61.642 62.100 -0.020 0.000 0.950 10 T CB 0.564 69.414 68.868 -0.031 0.000 1.223 10 T HN 0.628 nan 8.240 nan 0.000 0.585 11 N N 0.300 118.980 118.700 -0.034 0.000 2.061 11 N HA -0.065 4.675 4.740 -0.000 0.000 0.193 11 N C 0.649 176.141 175.510 -0.030 0.000 1.030 11 N CA 1.293 54.327 53.050 -0.027 0.000 0.856 11 N CB -0.895 37.576 38.487 -0.027 0.000 1.023 11 N HN 0.608 nan 8.380 nan 0.000 0.424 12 M N 1.118 120.696 119.600 -0.038 0.000 2.235 12 M HA 0.089 4.569 4.480 -0.000 0.000 0.351 12 M C 0.577 176.837 176.300 -0.066 0.000 1.178 12 M CA -0.037 55.245 55.300 -0.031 0.000 1.143 12 M CB 1.243 33.837 32.600 -0.010 0.000 1.530 12 M HN 0.030 nan 8.290 nan 0.000 0.461 13 E N 2.330 122.503 120.200 -0.045 0.000 2.413 13 E HA -0.071 4.279 4.350 -0.000 0.000 0.263 13 E C 0.080 176.616 176.600 -0.107 0.000 1.015 13 E CA 0.122 56.483 56.400 -0.065 0.000 0.916 13 E CB 0.359 30.048 29.700 -0.018 0.000 0.947 13 E HN 0.687 nan 8.360 nan 0.000 0.440 14 N N 1.587 120.176 118.700 -0.186 0.000 2.713 14 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 14 N C -0.944 174.373 175.510 -0.323 0.000 1.117 14 N CA 1.180 54.104 53.050 -0.210 0.000 0.770 14 N CB -0.842 37.632 38.487 -0.022 0.000 1.137 14 N HN 0.434 nan 8.380 nan 0.000 0.566 15 I N 0.713 121.021 120.570 -0.437 0.000 2.465 15 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 15 I C -0.273 175.596 176.117 -0.414 0.000 1.014 15 I CA -0.687 60.473 61.300 -0.233 0.000 1.093 15 I CB 1.125 39.134 38.000 0.015 0.000 1.267 15 I HN -0.134 nan 8.210 nan 0.000 0.431 16 Y N 3.087 123.460 120.300 0.120 0.000 2.630 16 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 16 Y C -0.137 175.786 175.900 0.040 0.000 1.051 16 Y CA -0.937 57.188 58.100 0.041 0.000 1.121 16 Y CB 1.355 39.786 38.460 -0.049 0.000 1.299 16 Y HN 0.415 nan 8.280 nan 0.000 0.498 17 E N -0.029 120.287 120.200 0.194 0.000 2.227 17 E HA 0.549 4.899 4.350 -0.000 0.000 0.268 17 E C -1.642 175.000 176.600 0.069 0.000 0.907 17 E CA -0.740 55.785 56.400 0.207 0.000 0.786 17 E CB 1.642 31.525 29.700 0.304 0.000 1.191 17 E HN 0.542 nan 8.360 nan 0.000 0.411 18 C N 2.795 122.088 119.300 -0.011 0.000 2.291 18 C HA 0.250 4.710 4.460 -0.000 0.000 0.322 18 C C 0.119 174.635 174.990 -0.790 0.000 1.205 18 C CA -0.648 58.124 59.018 -0.411 0.000 1.495 18 C CB 0.002 27.485 27.740 -0.429 0.000 2.127 18 C HN 0.699 nan 8.230 nan 0.000 0.452 19 E N 2.150 121.806 120.200 -0.907 0.000 2.360 19 E HA 0.349 4.699 4.350 -0.000 0.000 0.269 19 E C -1.001 175.138 176.600 -0.767 0.000 1.022 19 E CA 0.163 55.945 56.400 -1.030 0.000 0.887 19 E CB 0.623 29.968 29.700 -0.592 0.000 0.990 19 E HN 0.562 nan 8.360 nan 0.000 0.426 20 F N 1.835 121.531 119.950 -0.424 0.000 2.594 20 F HA 0.175 4.702 4.527 -0.000 0.000 0.335 20 F C 1.747 177.456 175.800 -0.152 0.000 1.058 20 F CA -0.769 57.094 58.000 -0.230 0.000 0.981 20 F CB 1.066 39.960 39.000 -0.178 0.000 1.289 20 F HN 0.521 nan 8.300 nan 0.000 0.490 21 N N 0.402 119.200 118.700 0.163 0.000 2.309 21 N HA -0.176 4.564 4.740 -0.000 0.000 0.182 21 N C 0.477 176.021 175.510 0.057 0.000 1.018 21 N CA 1.683 54.778 53.050 0.076 0.000 0.876 21 N CB -0.635 37.895 38.487 0.072 0.000 0.972 21 N HN 0.724 nan 8.380 nan 0.000 0.434 22 D N -1.869 118.570 120.400 0.065 0.000 2.339 22 D HA 0.235 4.875 4.640 -0.000 0.000 0.217 22 D C 1.264 177.583 176.300 0.032 0.000 1.050 22 D CA 0.452 54.466 54.000 0.023 0.000 0.856 22 D CB 0.143 40.928 40.800 -0.025 0.000 0.922 22 D HN 0.323 nan 8.370 nan 0.000 0.518 23 G N 0.302 109.133 108.800 0.052 0.000 2.234 23 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.235 23 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.235 23 G C 0.539 175.484 174.900 0.074 0.000 0.997 23 G CA 0.197 45.329 45.100 0.053 0.000 0.623 23 G HN 0.851 nan 8.290 nan 0.000 0.514 24 S N 0.076 115.822 115.700 0.077 0.000 2.572 24 S HA 0.628 5.098 4.470 -0.000 0.000 0.279 24 S C -0.282 174.407 174.600 0.148 0.000 1.341 24 S CA -0.203 58.071 58.200 0.123 0.000 1.043 24 S CB 1.103 64.318 63.200 0.024 0.000 0.887 24 S HN 0.500 nan 8.310 nan 0.000 0.516 25 F N 1.363 121.415 119.950 0.169 0.000 2.426 25 F HA 0.557 5.084 4.527 -0.000 0.000 0.348 25 F C 0.642 176.541 175.800 0.166 0.000 1.124 25 F CA -0.661 57.437 58.000 0.162 0.000 1.008 25 F CB 1.856 40.902 39.000 0.077 0.000 1.139 25 F HN 0.540 nan 8.300 nan 0.000 0.452 26 R N 3.370 124.075 120.500 0.342 0.000 2.599 26 R HA 0.576 4.915 4.340 -0.000 0.000 0.295 26 R C -0.952 175.480 176.300 0.220 0.000 0.963 26 R CA -0.664 55.598 56.100 0.270 0.000 0.883 26 R CB 1.331 31.819 30.300 0.312 0.000 1.171 26 R HN 0.644 nan 8.270 nan 0.000 0.450 27 L N 1.905 123.208 121.223 0.134 0.000 2.499 27 L HA 0.111 4.451 4.340 -0.000 0.000 0.281 27 L C -0.145 176.881 176.870 0.261 0.000 1.234 27 L CA 0.237 55.153 54.840 0.126 0.000 0.839 27 L CB 0.660 42.669 42.059 -0.083 0.000 1.104 27 L HN 0.610 nan 8.230 nan 0.000 0.500 28 C N 1.494 120.982 119.300 0.313 0.000 2.609 28 C HA 0.736 5.196 4.460 -0.000 0.000 0.313 28 C C -0.049 175.219 174.990 0.464 0.000 1.175 28 C CA -0.347 58.882 59.018 0.350 0.000 1.434 28 C CB 1.313 29.178 27.740 0.209 0.000 2.005 28 C HN 0.888 nan 8.230 nan 0.000 0.471 29 T N 1.980 116.808 114.554 0.456 0.000 2.893 29 T HA 0.512 4.862 4.350 -0.000 0.000 0.291 29 T C -0.501 174.458 174.700 0.432 0.000 1.028 29 T CA -0.683 61.659 62.100 0.403 0.000 0.995 29 T CB 1.237 70.229 68.868 0.206 0.000 1.051 29 T HN 0.882 nan 8.240 nan 0.000 0.470 30 R N 2.514 123.264 120.500 0.416 0.000 2.343 30 R HA 0.079 4.419 4.340 -0.000 0.000 0.326 30 R C 0.110 176.423 176.300 0.022 0.000 1.055 30 R CA -0.137 56.078 56.100 0.192 0.000 0.961 30 R CB -0.228 30.215 30.300 0.239 0.000 0.978 30 R HN 0.808 nan 8.270 nan 0.000 0.443 31 N N 4.502 123.166 118.700 -0.058 0.000 2.418 31 N HA -0.115 4.625 4.740 -0.000 0.000 0.277 31 N C 1.043 176.501 175.510 -0.087 0.000 1.317 31 N CA -0.371 52.636 53.050 -0.072 0.000 0.922 31 N CB 0.555 39.002 38.487 -0.068 0.000 1.194 31 N HN 0.560 nan 8.380 nan 0.000 0.485 32 L N 5.095 126.267 121.223 -0.085 0.000 2.156 32 L HA 0.047 4.386 4.340 -0.000 0.000 0.208 32 L C -0.021 176.798 176.870 -0.085 0.000 1.095 32 L CA 1.177 55.967 54.840 -0.083 0.000 0.770 32 L CB 0.336 42.338 42.059 -0.095 0.000 0.914 32 L HN 0.326 nan 8.230 nan 0.000 0.439 33 V N 1.448 121.310 119.914 -0.087 0.000 2.350 33 V HA 0.392 4.512 4.120 -0.000 0.000 0.285 33 V C -2.150 173.931 176.094 -0.022 0.000 1.014 33 V CA -1.511 60.746 62.300 -0.072 0.000 0.831 33 V CB 1.023 32.776 31.823 -0.116 0.000 1.000 33 V HN 0.085 nan 8.190 nan 0.000 0.433 34 P HA 0.483 nan 4.420 nan 0.000 0.279 34 P C 0.245 177.609 177.300 0.106 0.000 1.282 34 P CA -0.191 62.922 63.100 0.022 0.000 0.788 34 P CB 0.569 32.265 31.700 -0.007 0.000 1.139 35 N N -3.569 115.178 118.700 0.079 0.000 2.811 35 N HA -0.225 4.515 4.740 -0.000 0.000 0.211 35 N C 0.176 175.701 175.510 0.025 0.000 0.990 35 N CA 1.756 54.848 53.050 0.070 0.000 1.362 35 N CB -1.933 36.629 38.487 0.124 0.000 0.940 35 N HN 0.260 nan 8.380 nan 0.000 0.572 36 F N -0.162 119.769 119.950 -0.032 0.000 2.537 36 F HA 0.363 4.890 4.527 -0.000 0.000 0.232 36 F C 2.154 177.940 175.800 -0.023 0.000 1.007 36 F CA 0.501 58.484 58.000 -0.028 0.000 1.042 36 F CB -0.452 38.523 39.000 -0.041 0.000 2.119 36 F HN 0.105 nan 8.300 nan 0.000 0.625 37 N N -0.719 118.120 118.700 0.232 0.000 2.289 37 N HA -0.353 4.386 4.740 -0.000 0.000 0.225 37 N C 0.849 176.404 175.510 0.076 0.000 0.871 37 N CA 1.695 54.806 53.050 0.101 0.000 2.759 37 N CB -0.693 37.819 38.487 0.042 0.000 0.818 37 N HN 0.375 nan 8.380 nan 0.000 0.471 38 V N -1.574 118.365 119.914 0.042 0.000 0.686 38 V HA -0.378 3.742 4.120 -0.000 0.000 0.092 38 V C 0.557 176.709 176.094 0.096 0.000 0.856 38 V CA 2.313 64.632 62.300 0.032 0.000 3.113 38 V CB -1.338 30.488 31.823 0.005 0.000 0.236 38 V HN 0.604 nan 8.190 nan 0.000 0.173 39 Y N 2.131 122.425 120.300 -0.010 0.000 2.353 39 Y HA 0.609 5.159 4.550 -0.000 0.000 0.340 39 Y C 0.525 176.433 175.900 0.013 0.000 0.972 39 Y CA 1.105 59.204 58.100 -0.001 0.000 1.157 39 Y CB 1.014 39.469 38.460 -0.008 0.000 1.157 39 Y HN 1.210 nan 8.280 nan 0.000 0.495 40 G N 4.653 113.205 108.800 -0.414 0.000 1.745 40 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.063 40 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.063 40 G C -0.670 174.138 174.900 -0.153 0.000 1.838 40 G CA -0.580 44.305 45.100 -0.358 0.000 1.210 40 G HN 0.519 nan 8.290 nan 0.000 0.375 41 E N 1.018 121.186 120.200 -0.053 0.000 2.392 41 E HA 0.586 4.936 4.350 -0.000 0.000 0.259 41 E C 0.459 177.079 176.600 0.032 0.000 1.108 41 E CA -0.240 56.172 56.400 0.020 0.000 0.916 41 E CB 0.888 30.629 29.700 0.069 0.000 0.989 41 E HN 0.474 nan 8.360 nan 0.000 0.432 42 R N 1.982 122.524 120.500 0.069 0.000 2.308 42 R HA 0.299 4.638 4.340 -0.000 0.000 0.305 42 R C -0.885 175.479 176.300 0.107 0.000 1.053 42 R CA -0.350 55.799 56.100 0.081 0.000 0.957 42 R CB 0.352 30.710 30.300 0.097 0.000 1.022 42 R HN 0.440 nan 8.270 nan 0.000 0.461 43 L N 6.779 128.055 121.223 0.089 0.000 2.289 43 L HA 0.510 4.849 4.340 -0.000 0.000 0.285 43 L C -0.277 176.654 176.870 0.102 0.000 1.049 43 L CA -0.711 54.182 54.840 0.089 0.000 0.804 43 L CB 1.304 43.397 42.059 0.058 0.000 1.195 43 L HN 0.609 nan 8.230 nan 0.000 0.428 44 I N -0.117 120.526 120.570 0.121 0.000 2.686 44 I HA 0.554 4.723 4.170 -0.000 0.000 0.295 44 I C -1.051 175.158 176.117 0.153 0.000 1.114 44 I CA -0.907 60.468 61.300 0.125 0.000 1.038 44 I CB 2.139 40.205 38.000 0.110 0.000 1.238 44 I HN 0.447 nan 8.210 nan 0.000 0.420 45 K N 3.752 124.233 120.400 0.136 0.000 2.207 45 K HA 0.550 4.870 4.320 -0.000 0.000 0.255 45 K C -1.973 174.766 176.600 0.231 0.000 0.941 45 K CA -0.955 55.424 56.287 0.152 0.000 0.825 45 K CB 2.461 35.004 32.500 0.071 0.000 1.119 45 K HN 0.679 nan 8.250 nan 0.000 0.430 46 Y N 1.476 121.843 120.300 0.112 0.000 2.298 46 Y HA 0.070 4.620 4.550 -0.000 0.000 0.322 46 Y C -0.996 174.949 175.900 0.074 0.000 1.138 46 Y CA -0.442 57.697 58.100 0.066 0.000 1.127 46 Y CB 0.932 39.395 38.460 0.006 0.000 1.178 46 Y HN 0.854 nan 8.280 nan 0.000 0.428 47 E N 4.474 124.453 120.200 -0.369 0.000 2.252 47 E HA -0.266 4.083 4.350 -0.000 0.000 0.218 47 E C 1.110 177.641 176.600 -0.114 0.000 1.253 47 E CA 1.181 57.404 56.400 -0.296 0.000 0.705 47 E CB -1.155 28.295 29.700 -0.417 0.000 1.172 47 E HN 1.296 nan 8.360 nan 0.000 0.369 48 G N -1.809 106.946 108.800 -0.074 0.000 2.454 48 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.225 48 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.225 48 G C 0.472 175.333 174.900 -0.064 0.000 1.138 48 G CA -0.010 45.056 45.100 -0.057 0.000 0.667 48 G HN 0.513 nan 8.290 nan 0.000 0.512 49 V N 1.674 121.542 119.914 -0.076 0.000 2.649 49 V HA 0.549 4.669 4.120 -0.000 0.000 0.292 49 V C 0.537 176.447 176.094 -0.307 0.000 1.055 49 V CA -0.119 62.043 62.300 -0.229 0.000 1.023 49 V CB 1.697 33.311 31.823 -0.349 0.000 0.992 49 V HN 0.488 nan 8.190 nan 0.000 0.480 50 E N 2.241 122.219 120.200 -0.370 0.000 2.216 50 E HA 0.494 4.844 4.350 -0.000 0.000 0.279 50 E C -1.722 174.622 176.600 -0.426 0.000 0.997 50 E CA -0.474 55.777 56.400 -0.249 0.000 0.817 50 E CB 1.055 30.685 29.700 -0.115 0.000 1.096 50 E HN 0.639 nan 8.360 nan 0.000 0.393 51 Y N 1.690 121.996 120.300 0.010 0.000 2.536 51 Y HA 0.479 5.028 4.550 -0.000 0.000 0.347 51 Y C 0.052 175.989 175.900 0.061 0.000 1.000 51 Y CA -1.046 57.070 58.100 0.026 0.000 1.051 51 Y CB 1.850 40.307 38.460 -0.004 0.000 1.259 51 Y HN 0.307 nan 8.280 nan 0.000 0.468 52 R N 1.231 121.891 120.500 0.267 0.000 2.494 52 R HA 0.237 4.577 4.340 -0.000 0.000 0.305 52 R C -0.842 175.646 176.300 0.313 0.000 0.959 52 R CA -0.987 55.248 56.100 0.226 0.000 0.864 52 R CB 2.051 32.430 30.300 0.131 0.000 1.159 52 R HN 0.696 nan 8.270 nan 0.000 0.446 53 E N 2.612 122.985 120.200 0.288 0.000 2.366 53 E HA -0.060 4.290 4.350 -0.000 0.000 0.266 53 E C -1.015 175.812 176.600 0.378 0.000 1.015 53 E CA -0.084 56.499 56.400 0.306 0.000 0.906 53 E CB 0.624 30.476 29.700 0.253 0.000 0.979 53 E HN 0.364 nan 8.360 nan 0.000 0.443 54 W N 6.459 127.782 121.300 0.038 0.000 2.322 54 W HA 0.266 4.926 4.660 -0.000 0.000 0.321 54 W C -0.717 175.738 176.519 -0.106 0.000 0.991 54 W CA -1.553 55.633 57.345 -0.265 0.000 1.448 54 W CB -0.035 29.114 29.460 -0.518 0.000 1.239 54 W HN 0.452 nan 8.180 nan 0.000 0.399 55 N N 3.149 121.987 118.700 0.230 0.000 2.497 55 N HA 0.264 5.004 4.740 -0.000 0.000 0.268 55 N C 0.856 176.365 175.510 -0.002 0.000 1.171 55 N CA 0.724 53.860 53.050 0.144 0.000 0.948 55 N CB 1.649 40.257 38.487 0.200 0.000 1.069 55 N HN 0.394 nan 8.380 nan 0.000 0.460 56 A N 3.238 126.030 122.820 -0.048 0.000 2.208 56 A HA 0.117 4.437 4.320 -0.000 0.000 0.209 56 A C 1.020 178.462 177.584 -0.237 0.000 1.161 56 A CA 0.436 52.277 52.037 -0.327 0.000 0.782 56 A CB -0.486 18.182 19.000 -0.553 0.000 0.816 56 A HN 0.714 nan 8.150 nan 0.000 0.477 57 F N -0.851 119.140 119.950 0.067 0.000 2.582 57 F HA 0.194 4.721 4.527 -0.000 0.000 0.290 57 F C 2.430 178.284 175.800 0.091 0.000 1.115 57 F CA 0.560 58.637 58.000 0.128 0.000 1.445 57 F CB 0.086 39.159 39.000 0.122 0.000 1.126 57 F HN 0.052 nan 8.300 nan 0.000 0.574 58 R N -0.747 119.898 120.500 0.242 0.000 2.100 58 R HA 0.070 4.410 4.340 -0.000 0.000 0.220 58 R C 0.864 177.258 176.300 0.157 0.000 1.091 58 R CA 0.582 56.793 56.100 0.185 0.000 0.986 58 R CB -0.183 30.226 30.300 0.182 0.000 0.888 58 R HN 0.003 nan 8.270 nan 0.000 0.444 59 S N 0.521 116.306 115.700 0.141 0.000 2.475 59 S HA 0.152 4.622 4.470 -0.000 0.000 0.281 59 S C 0.502 175.125 174.600 0.039 0.000 1.198 59 S CA -0.485 57.811 58.200 0.160 0.000 1.063 59 S CB 1.283 64.683 63.200 0.335 0.000 0.972 59 S HN 0.003 nan 8.310 nan 0.000 0.486 60 K N 3.808 124.268 120.400 0.100 0.000 2.097 60 K HA 0.064 4.383 4.320 -0.000 0.000 0.205 60 K C 1.759 178.380 176.600 0.034 0.000 1.050 60 K CA 1.058 57.381 56.287 0.060 0.000 0.938 60 K CB -0.236 32.324 32.500 0.099 0.000 0.718 60 K HN 0.634 nan 8.250 nan 0.000 0.442 61 L N 0.074 121.384 121.223 0.144 0.000 2.017 61 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 61 L C 2.190 178.936 176.870 -0.208 0.000 1.073 61 L CA 1.471 56.387 54.840 0.126 0.000 0.745 61 L CB -0.372 41.900 42.059 0.356 0.000 0.894 61 L HN 0.248 nan 8.230 nan 0.000 0.432 62 A N -0.367 122.154 122.820 -0.498 0.000 1.972 62 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 62 A C 2.259 179.403 177.584 -0.733 0.000 1.169 62 A CA 1.551 52.976 52.037 -1.019 0.000 0.635 62 A CB -1.279 16.818 19.000 -1.505 0.000 0.810 62 A HN 0.546 nan 8.150 nan 0.000 0.446 63 G N -0.333 108.124 108.800 -0.573 0.000 2.446 63 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.217 63 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.217 63 G C 1.770 176.372 174.900 -0.498 0.000 1.168 63 G CA 1.483 46.178 45.100 -0.674 0.000 0.771 63 G HN 0.817 nan 8.290 nan 0.000 0.551 64 A N 0.636 123.287 122.820 -0.282 0.000 1.933 64 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 64 A C 2.410 179.874 177.584 -0.201 0.000 1.175 64 A CA 1.394 53.325 52.037 -0.176 0.000 0.628 64 A CB -0.338 18.611 19.000 -0.085 0.000 0.814 64 A HN 0.416 nan 8.150 nan 0.000 0.444 65 I N -0.410 119.997 120.570 -0.272 0.000 2.202 65 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 65 I C 2.277 178.240 176.117 -0.256 0.000 1.091 65 I CA 1.064 62.217 61.300 -0.245 0.000 1.368 65 I CB -0.365 37.455 38.000 -0.300 0.000 1.058 65 I HN 0.254 nan 8.210 nan 0.000 0.410 66 L N 0.448 121.443 121.223 -0.381 0.000 2.201 66 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 66 L C 2.241 178.988 176.870 -0.204 0.000 1.105 66 L CA 1.076 55.712 54.840 -0.341 0.000 0.775 66 L CB -0.461 41.250 42.059 -0.580 0.000 0.913 66 L HN 0.169 nan 8.230 nan 0.000 0.440 67 K N 0.536 120.809 120.400 -0.211 0.000 2.525 67 K HA 0.054 4.374 4.320 -0.000 0.000 0.192 67 K C 0.736 177.300 176.600 -0.059 0.000 1.029 67 K CA 0.627 56.873 56.287 -0.068 0.000 1.029 67 K CB -0.074 32.392 32.500 -0.056 0.000 0.814 67 K HN 0.282 nan 8.250 nan 0.000 0.503 68 G N 1.076 109.825 108.800 -0.085 0.000 2.467 68 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 68 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 68 G C -0.723 174.145 174.900 -0.053 0.000 1.127 68 G CA -0.076 44.986 45.100 -0.063 0.000 0.924 68 G HN 0.218 nan 8.290 nan 0.000 0.499 69 L N 0.319 121.504 121.223 -0.063 0.000 2.433 69 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 69 L C 1.541 178.394 176.870 -0.029 0.000 1.128 69 L CA 0.314 55.130 54.840 -0.041 0.000 0.875 69 L CB 0.289 42.324 42.059 -0.041 0.000 1.171 69 L HN 0.278 nan 8.230 nan 0.000 0.463 70 K N 2.000 122.389 120.400 -0.017 0.000 2.026 70 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 70 K C 0.065 176.662 176.600 -0.004 0.000 1.048 70 K CA 1.672 57.952 56.287 -0.012 0.000 0.929 70 K CB 0.017 32.514 32.500 -0.006 0.000 0.713 70 K HN 0.836 nan 8.250 nan 0.000 0.439 71 T N -0.531 114.027 114.554 0.006 0.000 2.840 71 T HA 0.262 4.612 4.350 -0.000 0.000 0.287 71 T C -0.911 173.806 174.700 0.028 0.000 0.991 71 T CA -1.092 61.018 62.100 0.017 0.000 0.964 71 T CB 1.469 70.351 68.868 0.023 0.000 0.954 71 T HN -0.091 nan 8.240 nan 0.000 0.438 72 N N 4.161 122.880 118.700 0.033 0.000 2.426 72 N HA 0.397 5.136 4.740 -0.000 0.000 0.257 72 N C -1.148 174.401 175.510 0.064 0.000 1.002 72 N CA -2.373 50.710 53.050 0.054 0.000 0.942 72 N CB 1.417 39.939 38.487 0.058 0.000 1.112 72 N HN 0.336 nan 8.380 nan 0.000 0.499 73 P HA 0.010 nan 4.420 nan 0.000 0.225 73 P C 0.016 177.369 177.300 0.089 0.000 1.156 73 P CA 0.730 63.880 63.100 0.083 0.000 0.787 73 P CB 0.374 32.132 31.700 0.098 0.000 0.802 74 I N 2.013 122.644 120.570 0.103 0.000 2.363 74 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 74 I C 1.345 177.506 176.117 0.074 0.000 1.075 74 I CA -0.236 61.123 61.300 0.099 0.000 1.333 74 I CB 0.072 38.147 38.000 0.126 0.000 1.415 74 I HN 0.038 nan 8.210 nan 0.000 0.502 75 R N 4.943 125.477 120.500 0.057 0.000 3.270 75 R HA 0.500 4.840 4.340 -0.000 0.000 0.252 75 R C -0.709 175.609 176.300 0.031 0.000 1.331 75 R CA -1.170 54.953 56.100 0.038 0.000 1.028 75 R CB 0.632 30.952 30.300 0.034 0.000 1.450 75 R HN 0.195 nan 8.270 nan 0.000 0.471 76 K N 0.257 120.672 120.400 0.025 0.000 2.379 76 K HA 0.184 4.504 4.320 -0.000 0.000 0.284 76 K C 0.179 176.794 176.600 0.026 0.000 1.044 76 K CA 1.257 57.557 56.287 0.023 0.000 0.974 76 K CB 0.316 32.830 32.500 0.023 0.000 0.962 76 K HN 0.824 nan 8.250 nan 0.000 0.474 77 G N 2.845 111.659 108.800 0.024 0.000 2.143 77 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.249 77 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.249 77 G C -0.058 174.865 174.900 0.038 0.000 0.981 77 G CA 0.333 45.449 45.100 0.028 0.000 0.665 77 G HN 0.651 nan 8.290 nan 0.000 0.528 78 T N 0.888 115.467 114.554 0.041 0.000 2.832 78 T HA 0.499 4.849 4.350 -0.000 0.000 0.296 78 T C 0.351 175.087 174.700 0.061 0.000 0.968 78 T CA 0.044 62.179 62.100 0.058 0.000 1.107 78 T CB 1.543 70.451 68.868 0.067 0.000 0.916 78 T HN 0.364 nan 8.240 nan 0.000 0.517 79 K N 2.280 122.729 120.400 0.082 0.000 2.234 79 K HA 0.570 4.890 4.320 -0.000 0.000 0.277 79 K C -0.259 176.425 176.600 0.139 0.000 1.038 79 K CA -0.784 55.563 56.287 0.101 0.000 0.888 79 K CB 1.264 33.840 32.500 0.127 0.000 1.091 79 K HN 0.515 nan 8.250 nan 0.000 0.467 80 V N 0.929 120.933 119.914 0.150 0.000 2.769 80 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 80 V C -0.741 175.501 176.094 0.247 0.000 1.061 80 V CA -1.119 61.296 62.300 0.191 0.000 0.931 80 V CB 1.702 33.639 31.823 0.190 0.000 1.010 80 V HN 0.706 nan 8.190 nan 0.000 0.433 81 L N 4.366 125.732 121.223 0.237 0.000 2.276 81 L HA 0.519 4.859 4.340 -0.000 0.000 0.286 81 L C -1.532 175.481 176.870 0.238 0.000 1.024 81 L CA -0.708 54.263 54.840 0.219 0.000 0.826 81 L CB 1.162 43.318 42.059 0.162 0.000 1.211 81 L HN 0.948 nan 8.230 nan 0.000 0.422 82 Y N 5.997 126.361 120.300 0.107 0.000 2.593 82 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 82 Y C -0.513 175.446 175.900 0.098 0.000 0.986 82 Y CA -0.580 57.590 58.100 0.117 0.000 1.262 82 Y CB 0.764 39.235 38.460 0.018 0.000 1.098 82 Y HN 0.446 nan 8.280 nan 0.000 0.506 83 L N 6.247 127.506 121.223 0.061 0.000 2.282 83 L HA 0.455 4.795 4.340 -0.000 0.000 0.287 83 L C 0.672 177.583 176.870 0.069 0.000 1.075 83 L CA -0.081 54.799 54.840 0.068 0.000 0.839 83 L CB 0.523 42.614 42.059 0.053 0.000 1.219 83 L HN 1.000 nan 8.230 nan 0.000 0.434 84 G N 1.988 110.892 108.800 0.174 0.000 2.337 84 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.134 84 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.134 84 G C 0.723 175.856 174.900 0.390 0.000 1.052 84 G CA -0.072 45.155 45.100 0.212 0.000 0.737 84 G HN 0.732 nan 8.290 nan 0.000 0.485 85 A N -0.220 122.825 122.820 0.375 0.000 1.917 85 A HA 0.457 4.777 4.320 -0.000 0.000 0.219 85 A C 2.540 180.190 177.584 0.110 0.000 1.182 85 A CA 2.789 54.967 52.037 0.235 0.000 0.633 85 A CB -0.570 18.477 19.000 0.078 0.000 0.819 85 A HN 2.822 nan 8.150 nan 0.000 0.448 86 A N -1.898 120.992 122.820 0.117 0.000 5.700 86 A HA -0.249 4.071 4.320 -0.000 0.000 0.288 86 A C 1.644 179.244 177.584 0.028 0.000 2.009 86 A CA 2.399 54.485 52.037 0.081 0.000 0.716 86 A CB -2.003 17.061 19.000 0.106 0.000 1.208 86 A HN 1.860 nan 8.150 nan 0.000 0.371 87 S N -0.113 115.602 115.700 0.024 0.000 2.603 87 S HA 0.405 4.875 4.470 -0.000 0.000 0.229 87 S C 2.246 176.826 174.600 -0.032 0.000 0.972 87 S CA 1.286 59.488 58.200 0.003 0.000 0.935 87 S CB -0.019 63.192 63.200 0.019 0.000 0.769 87 S HN 2.768 nan 8.310 nan 0.000 0.536 88 G N 0.595 109.357 108.800 -0.063 0.000 2.194 88 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.236 88 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.236 88 G C 0.869 175.683 174.900 -0.144 0.000 0.987 88 G CA 0.412 45.433 45.100 -0.131 0.000 0.635 88 G HN 0.491 nan 8.290 nan 0.000 0.520 89 T N 1.304 115.819 114.554 -0.065 0.000 2.597 89 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 89 T C 2.757 177.449 174.700 -0.013 0.000 1.053 89 T CA 3.628 65.717 62.100 -0.018 0.000 1.165 89 T CB -1.003 67.914 68.868 0.081 0.000 0.863 89 T HN 1.189 nan 8.240 nan 0.000 0.427 90 T N 1.627 116.189 114.554 0.013 0.000 2.904 90 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 90 T C 2.132 176.712 174.700 -0.199 0.000 1.059 90 T CA 1.161 63.297 62.100 0.059 0.000 1.137 90 T CB -0.798 68.157 68.868 0.146 0.000 0.879 90 T HN 0.562 nan 8.240 nan 0.000 0.467 91 I N 2.221 122.534 120.570 -0.429 0.000 2.546 91 I HA 0.024 4.194 4.170 -0.000 0.000 0.255 91 I C 2.576 178.458 176.117 -0.392 0.000 1.163 91 I CA 1.189 62.159 61.300 -0.551 0.000 1.457 91 I CB -1.131 36.437 38.000 -0.721 0.000 1.092 91 I HN 0.314 nan 8.210 nan 0.000 0.434 92 S N 0.476 115.948 115.700 -0.381 0.000 2.399 92 S HA -0.239 4.231 4.470 -0.000 0.000 0.231 92 S C 2.036 176.328 174.600 -0.513 0.000 1.022 92 S CA 1.340 59.289 58.200 -0.417 0.000 0.983 92 S CB -1.088 61.851 63.200 -0.435 0.000 0.803 92 S HN 0.598 nan 8.310 nan 0.000 0.480 93 H N 1.114 119.883 119.070 -0.501 0.000 2.395 93 H HA 0.060 4.616 4.556 -0.000 0.000 0.299 93 H C 2.643 177.626 175.328 -0.576 0.000 1.070 93 H CA 1.680 57.278 56.048 -0.750 0.000 1.356 93 H CB -0.467 28.305 29.762 -1.650 0.000 1.401 93 H HN 0.553 nan 8.280 nan 0.000 0.524 94 V N -0.941 118.781 119.914 -0.320 0.000 2.548 94 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 94 V C 2.573 178.572 176.094 -0.158 0.000 1.055 94 V CA 1.877 64.070 62.300 -0.178 0.000 1.065 94 V CB -0.486 31.279 31.823 -0.097 0.000 0.681 94 V HN 0.262 nan 8.190 nan 0.000 0.462 95 S N 0.672 116.246 115.700 -0.211 0.000 2.365 95 S HA -0.297 4.173 4.470 -0.000 0.000 0.225 95 S C 1.809 176.318 174.600 -0.152 0.000 1.039 95 S CA 2.219 60.307 58.200 -0.187 0.000 1.033 95 S CB -0.774 62.287 63.200 -0.232 0.000 0.887 95 S HN 0.769 nan 8.310 nan 0.000 0.447 96 D N 0.963 121.260 120.400 -0.172 0.000 2.097 96 D HA -0.036 4.604 4.640 -0.000 0.000 0.195 96 D C 1.973 178.241 176.300 -0.053 0.000 0.989 96 D CA 1.392 55.326 54.000 -0.110 0.000 0.827 96 D CB -0.387 40.346 40.800 -0.112 0.000 0.966 96 D HN 0.493 nan 8.370 nan 0.000 0.456 97 I N 0.741 121.272 120.570 -0.065 0.000 2.252 97 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 97 I C 2.487 178.598 176.117 -0.010 0.000 1.102 97 I CA 0.639 61.928 61.300 -0.019 0.000 1.385 97 I CB -0.114 37.883 38.000 -0.006 0.000 1.064 97 I HN -0.080 nan 8.210 nan 0.000 0.414 98 I N -0.164 120.390 120.570 -0.026 0.000 2.286 98 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 98 I C 0.788 176.897 176.117 -0.013 0.000 1.115 98 I CA 0.918 62.210 61.300 -0.014 0.000 1.392 98 I CB -0.203 37.781 38.000 -0.026 0.000 1.065 98 I HN 0.328 nan 8.210 nan 0.000 0.418 99 E N -1.506 118.677 120.200 -0.028 0.000 9.238 99 E HA -0.260 4.090 4.350 -0.000 0.000 0.434 99 E C 0.530 177.111 176.600 -0.031 0.000 1.429 99 E CA 0.366 56.751 56.400 -0.026 0.000 2.485 99 E CB -0.831 28.866 29.700 -0.004 0.000 1.045 99 E HN 0.171 nan 8.360 nan 0.000 0.377 100 L N 0.583 121.788 121.223 -0.030 0.000 2.191 100 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 100 L C 2.085 178.950 176.870 -0.008 0.000 1.103 100 L CA 1.610 56.432 54.840 -0.030 0.000 0.769 100 L CB -0.410 41.630 42.059 -0.031 0.000 0.908 100 L HN 0.378 nan 8.230 nan 0.000 0.438 101 N N -0.978 117.722 118.700 0.000 0.000 2.409 101 N HA -0.017 4.722 4.740 -0.000 0.000 0.179 101 N C 0.887 176.408 175.510 0.018 0.000 1.032 101 N CA 0.310 53.367 53.050 0.012 0.000 0.898 101 N CB 0.169 38.664 38.487 0.014 0.000 0.971 101 N HN 0.283 nan 8.380 nan 0.000 0.441 102 G N 0.058 108.865 108.800 0.012 0.000 2.521 102 G HA2 0.592 4.552 3.960 -0.000 0.000 0.323 102 G HA3 0.592 4.552 3.960 -0.000 0.000 0.323 102 G C -0.847 174.056 174.900 0.006 0.000 1.211 102 G CA -0.268 44.841 45.100 0.016 0.000 0.979 102 G HN -0.041 nan 8.290 nan 0.000 0.490 103 K N -1.103 119.294 120.400 -0.006 0.000 2.469 103 K HA 0.692 5.012 4.320 -0.000 0.000 0.254 103 K C -0.785 175.756 176.600 -0.098 0.000 0.939 103 K CA -0.413 55.845 56.287 -0.047 0.000 0.812 103 K CB 2.527 34.951 32.500 -0.128 0.000 1.301 103 K HN 0.667 nan 8.250 nan 0.000 0.433 104 A N 2.555 125.305 122.820 -0.118 0.000 2.360 104 A HA 0.469 4.789 4.320 -0.000 0.000 0.309 104 A C -1.499 176.039 177.584 -0.077 0.000 1.311 104 A CA -0.533 51.456 52.037 -0.080 0.000 0.805 104 A CB -0.017 18.926 19.000 -0.095 0.000 1.144 104 A HN 0.669 nan 8.150 nan 0.000 0.486 105 Y N 1.484 121.856 120.300 0.120 0.000 2.404 105 Y HA 0.462 5.012 4.550 -0.000 0.000 0.344 105 Y C 1.214 177.134 175.900 0.033 0.000 0.995 105 Y CA 0.142 58.286 58.100 0.074 0.000 1.201 105 Y CB 1.626 40.062 38.460 -0.040 0.000 1.151 105 Y HN 0.698 nan 8.280 nan 0.000 0.517 106 G N 2.664 111.548 108.800 0.139 0.000 2.368 106 G HA2 0.535 4.495 3.960 -0.000 0.000 0.320 106 G HA3 0.535 4.495 3.960 -0.000 0.000 0.320 106 G C -1.429 173.486 174.900 0.024 0.000 1.158 106 G CA -0.581 44.568 45.100 0.082 0.000 0.912 106 G HN 0.440 nan 8.290 nan 0.000 0.456 107 V N 2.350 122.272 119.914 0.014 0.000 2.350 107 V HA 0.481 4.600 4.120 -0.000 0.000 0.285 107 V C -0.410 175.716 176.094 0.053 0.000 1.014 107 V CA -0.682 61.573 62.300 -0.075 0.000 0.831 107 V CB 1.157 32.793 31.823 -0.312 0.000 1.000 107 V HN 0.841 nan 8.190 nan 0.000 0.433 108 E N 3.087 123.332 120.200 0.075 0.000 2.266 108 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 108 E C -0.408 176.305 176.600 0.188 0.000 0.879 108 E CA -0.614 55.866 56.400 0.133 0.000 0.762 108 E CB 1.820 31.577 29.700 0.096 0.000 1.199 108 E HN 0.302 nan 8.360 nan 0.000 0.422 109 F N 2.463 122.443 119.950 0.051 0.000 2.222 109 F HA 0.341 4.868 4.527 -0.000 0.000 0.285 109 F C 0.980 176.807 175.800 0.045 0.000 1.068 109 F CA 0.576 58.609 58.000 0.056 0.000 1.265 109 F CB -0.112 38.929 39.000 0.068 0.000 1.087 109 F HN 0.408 nan 8.300 nan 0.000 0.511 110 S N 1.797 117.426 115.700 -0.119 0.000 2.510 110 S HA 0.166 4.636 4.470 -0.000 0.000 0.279 110 S C -1.610 172.903 174.600 -0.145 0.000 1.284 110 S CA -1.299 56.755 58.200 -0.244 0.000 1.059 110 S CB 0.880 64.038 63.200 -0.068 0.000 0.901 110 S HN -0.031 nan 8.310 nan 0.000 0.491 111 P HA -0.100 nan 4.420 nan 0.000 0.215 111 P C 1.463 178.728 177.300 -0.058 0.000 1.153 111 P CA 0.802 63.841 63.100 -0.101 0.000 0.853 111 P CB 0.075 31.711 31.700 -0.107 0.000 0.788 112 R N -0.064 120.405 120.500 -0.053 0.000 2.185 112 R HA -0.135 4.205 4.340 -0.000 0.000 0.247 112 R C 1.330 177.624 176.300 -0.010 0.000 1.159 112 R CA 1.598 57.683 56.100 -0.025 0.000 0.988 112 R CB -0.338 29.951 30.300 -0.017 0.000 0.871 112 R HN 0.135 nan 8.270 nan 0.000 0.458 113 V N -1.875 118.034 119.914 -0.008 0.000 3.085 113 V HA -0.024 4.096 4.120 -0.000 0.000 0.245 113 V C 2.113 178.207 176.094 0.000 0.000 1.114 113 V CA 0.376 62.680 62.300 0.007 0.000 1.108 113 V CB 0.284 32.123 31.823 0.027 0.000 0.798 113 V HN 0.019 nan 8.190 nan 0.000 0.471 114 V N 0.782 120.692 119.914 -0.008 0.000 2.332 114 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 114 V C 2.773 178.857 176.094 -0.017 0.000 1.055 114 V CA 2.331 64.625 62.300 -0.010 0.000 1.038 114 V CB -0.712 31.103 31.823 -0.013 0.000 0.651 114 V HN 0.466 nan 8.190 nan 0.000 0.450 115 R N -0.340 120.149 120.500 -0.018 0.000 2.117 115 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 115 R C 2.301 178.590 176.300 -0.017 0.000 1.143 115 R CA 1.758 57.848 56.100 -0.018 0.000 0.968 115 R CB -0.276 30.015 30.300 -0.015 0.000 0.863 115 R HN 0.601 nan 8.270 nan 0.000 0.444 116 E N 0.078 120.270 120.200 -0.013 0.000 2.072 116 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 116 E C 1.859 178.440 176.600 -0.031 0.000 0.985 116 E CA 0.804 57.196 56.400 -0.013 0.000 0.801 116 E CB -0.025 29.673 29.700 -0.003 0.000 0.750 116 E HN 0.126 nan 8.360 nan 0.000 0.452 117 L N 1.118 122.319 121.223 -0.035 0.000 2.079 117 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 117 L C 2.024 178.852 176.870 -0.071 0.000 1.081 117 L CA 1.407 56.212 54.840 -0.058 0.000 0.752 117 L CB -0.252 41.779 42.059 -0.047 0.000 0.896 117 L HN 0.126 nan 8.230 nan 0.000 0.433 118 L N -1.152 120.039 121.223 -0.054 0.000 1.989 118 L HA -0.288 4.052 4.340 -0.000 0.000 0.211 118 L C 2.534 179.359 176.870 -0.075 0.000 1.071 118 L CA 1.772 56.576 54.840 -0.061 0.000 0.749 118 L CB -0.776 41.258 42.059 -0.042 0.000 0.890 118 L HN 0.314 nan 8.230 nan 0.000 0.431 119 L N -0.950 120.238 121.223 -0.058 0.000 2.043 119 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 119 L C 2.508 179.327 176.870 -0.085 0.000 1.075 119 L CA 1.043 55.849 54.840 -0.057 0.000 0.752 119 L CB -0.842 41.202 42.059 -0.025 0.000 0.891 119 L HN 0.100 nan 8.230 nan 0.000 0.432 120 V N 0.103 119.961 119.914 -0.093 0.000 2.358 120 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 120 V C 2.637 178.632 176.094 -0.166 0.000 1.047 120 V CA 1.796 64.021 62.300 -0.126 0.000 1.035 120 V CB -0.885 30.859 31.823 -0.132 0.000 0.658 120 V HN 0.484 nan 8.190 nan 0.000 0.452 121 A N -1.295 121.427 122.820 -0.163 0.000 2.167 121 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 121 A C 2.136 179.594 177.584 -0.211 0.000 1.151 121 A CA 0.934 52.849 52.037 -0.202 0.000 0.735 121 A CB -0.314 18.576 19.000 -0.184 0.000 0.802 121 A HN 0.609 nan 8.150 nan 0.000 0.467 122 Q N -0.645 119.050 119.800 -0.174 0.000 1.993 122 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 122 Q C 2.104 177.976 176.000 -0.214 0.000 0.984 122 Q CA 1.161 56.860 55.803 -0.173 0.000 0.837 122 Q CB -0.134 28.518 28.738 -0.142 0.000 0.902 122 Q HN 0.343 nan 8.270 nan 0.000 0.423 123 R N 0.579 120.933 120.500 -0.244 0.000 2.189 123 R HA 0.064 4.404 4.340 -0.000 0.000 0.218 123 R C 0.219 176.364 176.300 -0.258 0.000 1.074 123 R CA 0.652 56.572 56.100 -0.299 0.000 0.991 123 R CB 0.025 30.085 30.300 -0.401 0.000 0.883 123 R HN 0.154 nan 8.270 nan 0.000 0.457 124 R N 1.048 121.400 120.500 -0.247 0.000 2.215 124 R HA 0.202 4.542 4.340 -0.000 0.000 0.336 124 R C -1.900 174.223 176.300 -0.296 0.000 0.996 124 R CA -1.587 54.365 56.100 -0.246 0.000 0.847 124 R CB 1.112 31.267 30.300 -0.241 0.000 1.127 124 R HN -0.106 nan 8.270 nan 0.000 0.465 125 P HA -0.005 nan 4.420 nan 0.000 0.255 125 P C -0.166 176.884 177.300 -0.417 0.000 1.301 125 P CA 0.393 63.299 63.100 -0.324 0.000 0.817 125 P CB 0.245 31.826 31.700 -0.198 0.000 1.259 126 N N -0.339 118.132 118.700 -0.382 0.000 2.220 126 N HA 0.051 4.791 4.740 -0.000 0.000 0.195 126 N C 0.107 175.370 175.510 -0.412 0.000 1.123 126 N CA -0.083 52.781 53.050 -0.309 0.000 0.874 126 N CB -0.141 38.258 38.487 -0.146 0.000 0.995 126 N HN 0.131 nan 8.380 nan 0.000 0.498 127 I N 1.004 121.251 120.570 -0.538 0.000 2.331 127 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 127 I C -0.886 174.867 176.117 -0.606 0.000 0.998 127 I CA -0.800 60.247 61.300 -0.421 0.000 1.267 127 I CB 0.610 38.430 38.000 -0.300 0.000 1.386 127 I HN -0.228 nan 8.210 nan 0.000 0.476 128 F N 7.454 127.296 119.950 -0.181 0.000 2.359 128 F HA 0.384 4.911 4.527 -0.000 0.000 0.369 128 F C -2.120 173.670 175.800 -0.016 0.000 1.084 128 F CA -2.454 55.499 58.000 -0.079 0.000 1.096 128 F CB 0.852 39.828 39.000 -0.039 0.000 1.335 128 F HN 0.243 nan 8.300 nan 0.000 0.457 129 P HA 0.356 nan 4.420 nan 0.000 0.278 129 P C -0.879 176.455 177.300 0.057 0.000 1.238 129 P CA -0.230 62.888 63.100 0.031 0.000 0.794 129 P CB 1.999 33.686 31.700 -0.021 0.000 0.955 130 L N 2.674 123.912 121.223 0.025 0.000 2.528 130 L HA 0.338 4.678 4.340 -0.000 0.000 0.267 130 L C -0.153 176.724 176.870 0.013 0.000 0.961 130 L CA -0.927 53.920 54.840 0.012 0.000 0.866 130 L CB 2.279 44.310 42.059 -0.045 0.000 1.248 130 L HN 0.251 nan 8.230 nan 0.000 0.404 131 L N 4.291 125.536 121.223 0.037 0.000 2.407 131 L HA 0.731 5.071 4.340 -0.000 0.000 0.282 131 L C -0.007 176.928 176.870 0.108 0.000 1.110 131 L CA 0.545 55.417 54.840 0.055 0.000 0.863 131 L CB 0.382 42.456 42.059 0.025 0.000 1.207 131 L HN 0.748 nan 8.230 nan 0.000 0.454 132 A N 3.745 126.668 122.820 0.172 0.000 2.608 132 A HA 0.378 4.698 4.320 -0.000 0.000 0.292 132 A C -1.670 176.137 177.584 0.372 0.000 1.066 132 A CA -0.788 51.412 52.037 0.270 0.000 0.676 132 A CB 1.002 20.173 19.000 0.285 0.000 1.277 132 A HN 0.500 nan 8.150 nan 0.000 0.413 133 D N 1.417 122.052 120.400 0.393 0.000 2.277 133 D HA 0.485 5.125 4.640 -0.000 0.000 0.249 133 D C 1.228 177.706 176.300 0.297 0.000 1.134 133 D CA 0.601 54.745 54.000 0.239 0.000 0.863 133 D CB 1.758 42.685 40.800 0.211 0.000 1.143 133 D HN 0.637 nan 8.370 nan 0.000 0.458 134 A N 4.959 127.879 122.820 0.167 0.000 2.121 134 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 134 A C 1.987 179.631 177.584 0.100 0.000 1.154 134 A CA 0.775 52.936 52.037 0.208 0.000 0.679 134 A CB -0.109 18.960 19.000 0.115 0.000 0.795 134 A HN 0.617 nan 8.150 nan 0.000 0.458 135 R N -1.857 118.622 120.500 -0.034 0.000 2.280 135 R HA 0.015 4.355 4.340 -0.000 0.000 0.207 135 R C -0.713 175.227 176.300 -0.601 0.000 1.043 135 R CA 0.552 56.447 56.100 -0.342 0.000 1.006 135 R CB -0.064 29.951 30.300 -0.474 0.000 0.885 135 R HN 0.517 nan 8.270 nan 0.000 0.467 136 F N 0.430 120.361 119.950 -0.032 0.000 2.550 136 F HA 0.295 4.821 4.527 -0.000 0.000 0.348 136 F C -1.611 174.053 175.800 -0.226 0.000 1.219 136 F CA -2.347 55.607 58.000 -0.077 0.000 1.203 136 F CB 1.675 40.655 39.000 -0.034 0.000 1.436 136 F HN -0.157 nan 8.300 nan 0.000 0.541 137 P HA -0.169 nan 4.420 nan 0.000 0.225 137 P C 0.925 177.760 177.300 -0.774 0.000 1.148 137 P CA 1.173 63.762 63.100 -0.851 0.000 0.779 137 P CB 0.349 31.489 31.700 -0.933 0.000 0.780 138 Q N 0.646 120.210 119.800 -0.394 0.000 2.170 138 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 138 Q C 2.433 178.375 176.000 -0.097 0.000 0.976 138 Q CA 2.200 57.923 55.803 -0.132 0.000 0.858 138 Q CB -0.924 27.839 28.738 0.043 0.000 0.907 138 Q HN 0.402 nan 8.270 nan 0.000 0.433 139 S N -0.297 115.339 115.700 -0.106 0.000 2.447 139 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 139 S C 1.392 176.047 174.600 0.091 0.000 1.006 139 S CA 1.071 59.286 58.200 0.025 0.000 0.957 139 S CB -0.342 62.935 63.200 0.129 0.000 0.773 139 S HN 0.670 nan 8.310 nan 0.000 0.507 140 Y N -1.042 119.290 120.300 0.053 0.000 2.527 140 Y HA 0.552 5.102 4.550 -0.000 0.000 0.247 140 Y C 1.556 177.438 175.900 -0.030 0.000 1.138 140 Y CA -1.074 57.019 58.100 -0.012 0.000 1.228 140 Y CB -0.059 38.362 38.460 -0.066 0.000 1.252 140 Y HN 0.030 nan 8.280 nan 0.000 0.531 141 K N 1.273 121.667 120.400 -0.009 0.000 2.228 141 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 141 K C 1.166 177.842 176.600 0.125 0.000 1.045 141 K CA 1.880 58.291 56.287 0.206 0.000 0.931 141 K CB -0.069 32.555 32.500 0.207 0.000 0.727 141 K HN 0.412 nan 8.250 nan 0.000 0.458 142 S N -0.507 115.234 115.700 0.069 0.000 2.528 142 S HA 0.008 4.478 4.470 -0.000 0.000 0.219 142 S C 1.560 176.168 174.600 0.013 0.000 0.985 142 S CA 0.321 58.548 58.200 0.046 0.000 0.914 142 S CB 0.638 63.866 63.200 0.047 0.000 0.776 142 S HN 0.081 nan 8.310 nan 0.000 0.526 143 V N 1.323 121.232 119.914 -0.009 0.000 2.806 143 V HA 0.120 4.240 4.120 -0.000 0.000 0.239 143 V C 1.357 177.323 176.094 -0.213 0.000 1.113 143 V CA 0.555 62.825 62.300 -0.050 0.000 1.137 143 V CB -0.075 31.756 31.823 0.013 0.000 0.865 143 V HN 0.451 nan 8.190 nan 0.000 0.482 144 V N -0.583 119.104 119.914 -0.378 0.000 3.751 144 V HA 0.401 4.521 4.120 -0.000 0.000 0.274 144 V C -0.031 175.666 176.094 -0.661 0.000 0.960 144 V CA -0.235 61.510 62.300 -0.925 0.000 0.960 144 V CB 1.006 32.206 31.823 -1.039 0.000 1.244 144 V HN 0.526 nan 8.190 nan 0.000 0.417 145 E N -0.509 119.238 120.200 -0.754 0.000 2.429 145 E HA 0.353 4.703 4.350 -0.000 0.000 0.276 145 E C -1.284 175.276 176.600 -0.065 0.000 0.953 145 E CA -1.125 55.130 56.400 -0.240 0.000 0.787 145 E CB 2.007 31.662 29.700 -0.074 0.000 1.307 145 E HN 0.760 nan 8.360 nan 0.000 0.458 146 N N 1.210 119.959 118.700 0.080 0.000 2.475 146 N HA 0.158 4.898 4.740 -0.000 0.000 0.267 146 N C -0.230 175.363 175.510 0.138 0.000 1.169 146 N CA 0.014 53.154 53.050 0.149 0.000 0.947 146 N CB 1.110 39.670 38.487 0.122 0.000 1.061 146 N HN 0.363 nan 8.380 nan 0.000 0.466 147 V N -0.348 119.665 119.914 0.165 0.000 3.267 147 V HA 0.542 4.662 4.120 -0.000 0.000 0.317 147 V C 0.429 176.608 176.094 0.142 0.000 1.131 147 V CA -0.445 61.955 62.300 0.167 0.000 1.031 147 V CB 1.774 33.715 31.823 0.197 0.000 1.159 147 V HN 0.423 nan 8.190 nan 0.000 0.454 148 D N -0.362 120.119 120.400 0.136 0.000 2.380 148 D HA 0.245 4.885 4.640 -0.000 0.000 0.212 148 D C 0.078 176.457 176.300 0.132 0.000 1.021 148 D CA 0.922 54.994 54.000 0.121 0.000 0.884 148 D CB 1.386 42.248 40.800 0.104 0.000 1.001 148 D HN 0.392 nan 8.370 nan 0.000 0.506 149 V N 1.817 121.819 119.914 0.147 0.000 2.686 149 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 149 V C -0.563 175.635 176.094 0.174 0.000 1.065 149 V CA -0.738 61.657 62.300 0.158 0.000 0.894 149 V CB 3.221 35.140 31.823 0.160 0.000 1.004 149 V HN -0.003 nan 8.190 nan 0.000 0.424 150 L N 4.780 126.098 121.223 0.158 0.000 2.277 150 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 150 L C -1.319 175.613 176.870 0.103 0.000 1.028 150 L CA -0.566 54.359 54.840 0.143 0.000 0.835 150 L CB 0.874 43.008 42.059 0.125 0.000 1.215 150 L HN 0.790 nan 8.230 nan 0.000 0.425 151 Y N 4.709 124.988 120.300 -0.034 0.000 2.341 151 Y HA 0.456 5.006 4.550 -0.000 0.000 0.340 151 Y C -0.668 175.065 175.900 -0.279 0.000 0.997 151 Y CA -0.448 57.545 58.100 -0.179 0.000 1.149 151 Y CB 1.274 39.565 38.460 -0.283 0.000 1.171 151 Y HN 0.227 nan 8.280 nan 0.000 0.494 152 V N 6.220 125.879 119.914 -0.425 0.000 2.409 152 V HA 0.254 4.373 4.120 -0.000 0.000 0.290 152 V C -1.038 174.862 176.094 -0.323 0.000 1.017 152 V CA -0.718 61.430 62.300 -0.255 0.000 0.841 152 V CB 1.487 33.217 31.823 -0.156 0.000 1.003 152 V HN 0.733 nan 8.190 nan 0.000 0.426 153 D N 4.906 125.214 120.400 -0.154 0.000 2.552 153 D HA 0.424 5.064 4.640 -0.000 0.000 0.285 153 D C -0.619 175.686 176.300 0.009 0.000 1.206 153 D CA -0.049 53.908 54.000 -0.072 0.000 0.826 153 D CB 0.541 41.393 40.800 0.088 0.000 1.179 153 D HN 0.444 nan 8.370 nan 0.000 0.508 154 I N 0.660 121.230 120.570 -0.001 0.000 2.525 154 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 154 I C 0.970 177.112 176.117 0.042 0.000 0.992 154 I CA -1.193 60.124 61.300 0.029 0.000 1.162 154 I CB 2.111 40.117 38.000 0.010 0.000 1.332 154 I HN 0.205 nan 8.210 nan 0.000 0.458 155 A N 5.312 128.169 122.820 0.061 0.000 3.074 155 A HA 0.288 4.608 4.320 -0.000 0.000 0.251 155 A C -0.037 177.576 177.584 0.048 0.000 1.695 155 A CA -0.176 51.906 52.037 0.075 0.000 1.343 155 A CB -0.676 18.380 19.000 0.093 0.000 1.078 155 A HN 0.604 nan 8.150 nan 0.000 0.644 156 Q N -0.409 119.407 119.800 0.027 0.000 2.413 156 Q HA 0.380 4.720 4.340 -0.000 0.000 0.276 156 Q C -2.249 173.752 176.000 0.003 0.000 1.099 156 Q CA -2.078 53.726 55.803 0.002 0.000 0.814 156 Q CB 1.618 30.339 28.738 -0.028 0.000 1.379 156 Q HN 0.157 nan 8.270 nan 0.000 0.436 157 P HA -0.037 nan 4.420 nan 0.000 0.229 157 P C 0.032 177.321 177.300 -0.018 0.000 1.160 157 P CA 0.884 63.979 63.100 -0.008 0.000 0.777 157 P CB 0.384 32.078 31.700 -0.009 0.000 0.814 158 D N -1.304 119.078 120.400 -0.029 0.000 2.670 158 D HA 0.030 4.670 4.640 -0.000 0.000 0.255 158 D C 1.101 177.375 176.300 -0.043 0.000 1.286 158 D CA -0.194 53.782 54.000 -0.039 0.000 0.830 158 D CB -0.470 40.298 40.800 -0.054 0.000 1.065 158 D HN 0.053 nan 8.370 nan 0.000 0.486 159 Q N 0.415 120.194 119.800 -0.035 0.000 2.096 159 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 159 Q C 1.605 177.576 176.000 -0.048 0.000 0.993 159 Q CA 2.717 58.496 55.803 -0.040 0.000 0.862 159 Q CB -0.481 28.236 28.738 -0.035 0.000 0.915 159 Q HN 0.313 nan 8.270 nan 0.000 0.416 160 T N 1.487 116.012 114.554 -0.049 0.000 2.624 160 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 160 T C 1.145 175.818 174.700 -0.045 0.000 1.041 160 T CA 1.826 63.889 62.100 -0.062 0.000 1.159 160 T CB -0.514 68.324 68.868 -0.049 0.000 0.863 160 T HN 0.565 nan 8.240 nan 0.000 0.434 161 D N 0.196 120.584 120.400 -0.019 0.000 2.339 161 D HA 0.171 4.811 4.640 -0.000 0.000 0.217 161 D C 1.657 177.973 176.300 0.026 0.000 1.050 161 D CA -0.017 53.994 54.000 0.018 0.000 0.856 161 D CB -0.542 40.269 40.800 0.019 0.000 0.922 161 D HN 0.380 nan 8.370 nan 0.000 0.518 162 I N 0.830 121.393 120.570 -0.012 0.000 2.286 162 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 162 I C 2.412 178.568 176.117 0.065 0.000 1.104 162 I CA 0.919 62.214 61.300 -0.008 0.000 1.397 162 I CB -0.094 37.878 38.000 -0.047 0.000 1.072 162 I HN 0.081 nan 8.210 nan 0.000 0.417 163 A N 1.140 123.977 122.820 0.028 0.000 1.873 163 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 163 A C 2.278 179.909 177.584 0.079 0.000 1.186 163 A CA 1.321 53.375 52.037 0.028 0.000 0.616 163 A CB -0.789 18.172 19.000 -0.064 0.000 0.823 163 A HN 0.320 nan 8.150 nan 0.000 0.442 164 I N -2.002 118.617 120.570 0.081 0.000 2.151 164 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 164 I C 2.454 178.711 176.117 0.233 0.000 1.080 164 I CA 1.952 63.377 61.300 0.209 0.000 1.339 164 I CB -0.428 37.700 38.000 0.213 0.000 1.039 164 I HN 0.506 nan 8.210 nan 0.000 0.409 165 Y N 1.898 122.246 120.300 0.079 0.000 2.128 165 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 165 Y C 2.515 178.485 175.900 0.116 0.000 1.154 165 Y CA 1.846 59.996 58.100 0.083 0.000 1.149 165 Y CB -0.381 38.086 38.460 0.011 0.000 0.976 165 Y HN 0.197 nan 8.280 nan 0.000 0.505 166 N N -0.016 118.806 118.700 0.203 0.000 2.223 166 N HA -0.183 4.557 4.740 -0.000 0.000 0.185 166 N C 1.870 177.456 175.510 0.127 0.000 1.016 166 N CA 1.185 54.334 53.050 0.165 0.000 0.863 166 N CB -0.368 38.274 38.487 0.258 0.000 0.983 166 N HN 0.496 nan 8.380 nan 0.000 0.429 167 A N 2.279 125.152 122.820 0.090 0.000 1.873 167 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 167 A C 1.963 179.384 177.584 -0.272 0.000 1.186 167 A CA 1.426 53.447 52.037 -0.026 0.000 0.616 167 A CB -0.370 18.711 19.000 0.136 0.000 0.823 167 A HN 0.431 nan 8.150 nan 0.000 0.442 168 K N -1.718 118.543 120.400 -0.233 0.000 2.515 168 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 168 K C 1.315 177.688 176.600 -0.378 0.000 1.038 168 K CA 1.058 57.172 56.287 -0.288 0.000 0.967 168 K CB -0.313 32.092 32.500 -0.157 0.000 0.780 168 K HN 0.401 nan 8.250 nan 0.000 0.483 169 F N 0.201 119.823 119.950 -0.546 0.000 2.123 169 F HA 0.101 4.628 4.527 -0.000 0.000 0.289 169 F C 1.538 176.873 175.800 -0.774 0.000 1.099 169 F CA 1.133 58.608 58.000 -0.874 0.000 1.234 169 F CB 0.113 38.212 39.000 -1.502 0.000 1.034 169 F HN -0.128 nan 8.300 nan 0.000 0.479 170 F N -1.807 118.203 119.950 0.101 0.000 2.711 170 F HA 0.261 4.788 4.527 -0.000 0.000 0.296 170 F C 0.534 176.336 175.800 0.003 0.000 1.096 170 F CA -0.288 57.744 58.000 0.054 0.000 1.280 170 F CB 0.176 39.228 39.000 0.087 0.000 1.060 170 F HN -0.355 nan 8.300 nan 0.000 0.608 171 L N 2.816 124.085 121.223 0.078 0.000 2.418 171 L HA 0.141 4.481 4.340 -0.000 0.000 0.274 171 L C 0.326 177.176 176.870 -0.033 0.000 1.135 171 L CA -0.110 54.734 54.840 0.007 0.000 0.870 171 L CB 0.555 42.557 42.059 -0.095 0.000 1.154 171 L HN 0.058 nan 8.230 nan 0.000 0.462 172 K N 2.594 123.032 120.400 0.063 0.000 2.380 172 K HA 0.121 4.441 4.320 -0.000 0.000 0.267 172 K C -0.483 176.211 176.600 0.156 0.000 0.990 172 K CA -0.543 55.797 56.287 0.089 0.000 0.946 172 K CB 0.806 33.360 32.500 0.091 0.000 0.937 172 K HN 0.370 nan 8.250 nan 0.000 0.491 173 V N 2.775 122.787 119.914 0.163 0.000 2.763 173 V HA -0.077 4.043 4.120 -0.000 0.000 0.306 173 V C 0.737 176.897 176.094 0.111 0.000 1.059 173 V CA 0.362 62.765 62.300 0.172 0.000 1.138 173 V CB 0.153 32.017 31.823 0.068 0.000 0.940 173 V HN 0.969 nan 8.190 nan 0.000 0.489 174 N N 0.835 119.586 118.700 0.085 0.000 2.828 174 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 174 N C 0.677 176.250 175.510 0.105 0.000 1.044 174 N CA 0.631 53.719 53.050 0.065 0.000 0.851 174 N CB -0.786 37.725 38.487 0.039 0.000 1.136 174 N HN 0.997 nan 8.380 nan 0.000 0.572 175 G N -0.689 108.205 108.800 0.157 0.000 2.535 175 G HA2 0.439 4.399 3.960 -0.000 0.000 0.282 175 G HA3 0.439 4.399 3.960 -0.000 0.000 0.282 175 G C -0.491 174.521 174.900 0.187 0.000 1.350 175 G CA -0.061 45.133 45.100 0.157 0.000 1.039 175 G HN 0.102 nan 8.290 nan 0.000 0.509 176 D N -0.821 119.685 120.400 0.177 0.000 2.477 176 D HA 0.515 5.155 4.640 -0.000 0.000 0.234 176 D C -0.686 175.723 176.300 0.183 0.000 1.048 176 D CA -0.281 53.828 54.000 0.182 0.000 0.959 176 D CB 2.365 43.245 40.800 0.133 0.000 1.408 176 D HN 0.331 nan 8.370 nan 0.000 0.496 177 M N 1.892 121.584 119.600 0.153 0.000 2.271 177 M HA 0.364 4.844 4.480 -0.000 0.000 0.285 177 M C -2.133 174.158 176.300 -0.015 0.000 1.059 177 M CA -0.574 54.770 55.300 0.074 0.000 0.940 177 M CB 1.544 34.174 32.600 0.050 0.000 1.636 177 M HN 0.201 nan 8.290 nan 0.000 0.460 178 L N 5.655 126.839 121.223 -0.065 0.000 2.277 178 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 178 L C -1.009 175.653 176.870 -0.347 0.000 1.028 178 L CA -0.682 54.052 54.840 -0.177 0.000 0.835 178 L CB 1.452 43.422 42.059 -0.148 0.000 1.215 178 L HN 0.628 nan 8.230 nan 0.000 0.425 179 L N 4.458 125.518 121.223 -0.272 0.000 2.334 179 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 179 L C -0.523 176.197 176.870 -0.250 0.000 1.036 179 L CA -0.287 54.391 54.840 -0.271 0.000 0.807 179 L CB 2.004 43.942 42.059 -0.202 0.000 1.231 179 L HN 0.201 nan 8.230 nan 0.000 0.438 180 V N 5.778 125.557 119.914 -0.226 0.000 2.384 180 V HA 0.498 4.617 4.120 -0.000 0.000 0.287 180 V C -0.446 175.640 176.094 -0.013 0.000 1.020 180 V CA -0.354 61.871 62.300 -0.124 0.000 0.850 180 V CB 1.388 33.117 31.823 -0.156 0.000 0.987 180 V HN 0.557 nan 8.190 nan 0.000 0.436 181 I N 3.944 124.536 120.570 0.036 0.000 2.465 181 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 181 I C 0.278 176.425 176.117 0.050 0.000 1.014 181 I CA -0.543 60.780 61.300 0.038 0.000 1.093 181 I CB 1.898 39.897 38.000 -0.003 0.000 1.267 181 I HN 0.410 nan 8.210 nan 0.000 0.431 182 K N 4.907 125.307 120.400 -0.000 0.000 2.199 182 K HA 0.481 4.801 4.320 -0.000 0.000 0.226 182 K C -0.016 176.524 176.600 -0.101 0.000 1.237 182 K CA -0.113 56.079 56.287 -0.159 0.000 1.170 182 K CB -0.105 32.306 32.500 -0.149 0.000 1.418 182 K HN 0.802 nan 8.250 nan 0.000 0.255 189 T N 3.205 117.566 114.554 -0.322 0.000 2.743 189 T HA 0.621 4.971 4.350 -0.000 0.000 0.292 189 T C -0.126 174.495 174.700 -0.131 0.000 0.972 189 T CA -0.142 61.817 62.100 -0.236 0.000 0.967 189 T CB 2.042 70.823 68.868 -0.145 0.000 0.926 189 T HN 0.097 nan 8.240 nan 0.000 0.459 190 K N 1.806 122.150 120.400 -0.093 0.000 1.728 190 K HA 0.412 4.732 4.320 -0.000 0.000 0.279 190 K C -0.261 176.336 176.600 -0.004 0.000 0.920 190 K CA -0.615 55.664 56.287 -0.014 0.000 0.809 190 K CB 0.372 32.903 32.500 0.051 0.000 2.860 190 K HN 0.223 nan 8.250 nan 0.000 1.027 191 D N 0.817 121.230 120.400 0.021 0.000 2.479 191 D HA 0.236 4.876 4.640 -0.000 0.000 0.218 191 D C -1.748 174.568 176.300 0.027 0.000 1.177 191 D CA -0.564 53.445 54.000 0.016 0.000 0.830 191 D CB -0.048 40.758 40.800 0.011 0.000 1.014 191 D HN 0.251 nan 8.370 nan 0.000 0.503 192 P HA 0.261 nan 4.420 nan 0.000 0.333 192 P C 0.793 178.115 177.300 0.037 0.000 1.343 192 P CA 0.002 63.131 63.100 0.049 0.000 0.761 192 P CB 0.913 32.662 31.700 0.082 0.000 1.701 193 K N -1.597 118.828 120.400 0.041 0.000 2.606 193 K HA 0.165 4.485 4.320 -0.000 0.000 0.199 193 K C 0.891 177.513 176.600 0.037 0.000 1.403 193 K CA -0.091 56.213 56.287 0.028 0.000 1.011 193 K CB 0.394 32.905 32.500 0.019 0.000 1.623 193 K HN 0.469 nan 8.250 nan 0.000 0.512 194 E N 0.782 121.012 120.200 0.050 0.000 2.767 194 E HA 0.214 4.564 4.350 -0.000 0.000 0.192 194 E C 0.977 177.616 176.600 0.066 0.000 0.938 194 E CA -0.121 56.313 56.400 0.056 0.000 1.312 194 E CB -0.016 29.705 29.700 0.034 0.000 1.072 194 E HN 0.183 nan 8.360 nan 0.000 0.511 195 I N 0.380 120.992 120.570 0.069 0.000 2.493 195 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 195 I C 2.128 178.277 176.117 0.054 0.000 1.160 195 I CA 1.169 62.497 61.300 0.047 0.000 1.445 195 I CB -0.313 37.706 38.000 0.031 0.000 1.086 195 I HN 0.111 nan 8.210 nan 0.000 0.433 196 Y N 1.570 121.865 120.300 -0.008 0.000 2.242 196 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 196 Y C 1.901 177.794 175.900 -0.012 0.000 1.137 196 Y CA 1.378 59.472 58.100 -0.010 0.000 1.181 196 Y CB 0.270 38.723 38.460 -0.011 0.000 0.989 196 Y HN -0.094 nan 8.280 nan 0.000 0.527 197 K N -0.072 120.438 120.400 0.184 0.000 2.570 197 K HA 0.075 4.395 4.320 -0.000 0.000 0.210 197 K C 1.322 177.951 176.600 0.047 0.000 1.048 197 K CA 0.531 56.883 56.287 0.107 0.000 1.167 197 K CB -0.282 32.266 32.500 0.079 0.000 0.892 197 K HN 0.336 nan 8.250 nan 0.000 0.480 198 T N -2.257 112.314 114.554 0.028 0.000 2.833 198 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 198 T C 1.465 176.167 174.700 0.002 0.000 1.054 198 T CA 1.019 63.124 62.100 0.009 0.000 1.135 198 T CB -0.094 68.771 68.868 -0.005 0.000 0.869 198 T HN 0.297 nan 8.240 nan 0.000 0.466 199 E N 0.977 121.175 120.200 -0.004 0.000 2.070 199 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 199 E C 2.483 179.081 176.600 -0.003 0.000 1.004 199 E CA 1.766 58.162 56.400 -0.007 0.000 0.805 199 E CB -0.351 29.343 29.700 -0.011 0.000 0.744 199 E HN 0.657 nan 8.360 nan 0.000 0.451 200 V N -1.501 118.412 119.914 -0.001 0.000 3.174 200 V HA -0.010 4.110 4.120 -0.000 0.000 0.254 200 V C 2.060 178.146 176.094 -0.012 0.000 1.120 200 V CA 1.198 63.491 62.300 -0.011 0.000 1.114 200 V CB -0.073 31.739 31.823 -0.018 0.000 0.756 200 V HN 0.137 nan 8.190 nan 0.000 0.467 201 E N 1.449 121.650 120.200 0.001 0.000 2.028 201 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 201 E C 2.180 178.791 176.600 0.018 0.000 0.984 201 E CA 1.357 57.762 56.400 0.008 0.000 0.800 201 E CB -0.064 29.646 29.700 0.016 0.000 0.758 201 E HN 0.632 nan 8.360 nan 0.000 0.448 202 K N 0.207 120.618 120.400 0.017 0.000 2.148 202 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 202 K C 2.178 178.796 176.600 0.031 0.000 1.050 202 K CA 0.563 56.863 56.287 0.022 0.000 0.942 202 K CB -0.073 32.435 32.500 0.014 0.000 0.724 202 K HN 0.116 nan 8.250 nan 0.000 0.446 203 L N 1.825 123.062 121.223 0.023 0.000 2.131 203 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 203 L C 1.791 178.696 176.870 0.059 0.000 1.092 203 L CA 1.758 56.616 54.840 0.031 0.000 0.759 203 L CB -0.086 41.980 42.059 0.012 0.000 0.903 203 L HN 0.152 nan 8.230 nan 0.000 0.435 204 E N -1.159 119.073 120.200 0.054 0.000 2.122 204 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 204 E C 1.524 178.242 176.600 0.196 0.000 0.977 204 E CA 0.517 56.986 56.400 0.115 0.000 0.820 204 E CB -0.083 29.621 29.700 0.006 0.000 0.770 204 E HN 0.459 nan 8.360 nan 0.000 0.462 205 N N 0.784 119.554 118.700 0.117 0.000 2.588 205 N HA -0.083 4.657 4.740 -0.000 0.000 0.190 205 N C 1.408 176.964 175.510 0.076 0.000 1.094 205 N CA 0.550 53.656 53.050 0.095 0.000 0.921 205 N CB -0.026 38.495 38.487 0.056 0.000 0.959 205 N HN -0.021 nan 8.380 nan 0.000 0.448 206 S N 0.862 116.617 115.700 0.090 0.000 2.428 206 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 206 S C 1.057 175.688 174.600 0.052 0.000 1.014 206 S CA 0.862 59.101 58.200 0.065 0.000 0.957 206 S CB 0.080 63.322 63.200 0.071 0.000 0.784 206 S HN 0.616 nan 8.310 nan 0.000 0.499 207 N N -1.289 117.469 118.700 0.096 0.000 1.997 207 N HA 0.187 4.927 4.740 -0.000 0.000 0.225 207 N C -0.575 174.839 175.510 -0.160 0.000 1.383 207 N CA -0.203 52.829 53.050 -0.029 0.000 0.770 207 N CB -0.112 38.366 38.487 -0.015 0.000 1.178 207 N HN 0.232 nan 8.380 nan 0.000 0.515 208 F N 1.084 121.042 119.950 0.014 0.000 2.661 208 F HA 0.546 5.073 4.527 -0.000 0.000 0.347 208 F C -0.074 175.732 175.800 0.009 0.000 1.086 208 F CA -0.809 57.214 58.000 0.038 0.000 1.016 208 F CB 2.062 41.116 39.000 0.091 0.000 1.368 208 F HN -0.204 nan 8.300 nan 0.000 0.505 209 E N 0.384 120.745 120.200 0.268 0.000 2.241 209 E HA 0.321 4.671 4.350 -0.000 0.000 0.263 209 E C -1.512 175.173 176.600 0.142 0.000 0.882 209 E CA -0.555 55.930 56.400 0.142 0.000 0.769 209 E CB 1.494 31.238 29.700 0.073 0.000 1.185 209 E HN 0.527 nan 8.360 nan 0.000 0.415 210 T N 5.004 119.615 114.554 0.094 0.000 2.851 210 T HA 0.226 4.576 4.350 -0.000 0.000 0.298 210 T C 1.082 175.812 174.700 0.050 0.000 0.977 210 T CA 0.106 62.244 62.100 0.063 0.000 1.126 210 T CB 0.641 69.533 68.868 0.041 0.000 0.916 210 T HN 0.470 nan 8.240 nan 0.000 0.529 211 I N 0.903 121.499 120.570 0.043 0.000 3.345 211 I HA 0.203 4.373 4.170 -0.000 0.000 0.258 211 I C 0.917 177.046 176.117 0.020 0.000 1.134 211 I CA 0.129 61.449 61.300 0.033 0.000 1.457 211 I CB 0.376 38.400 38.000 0.040 0.000 1.425 211 I HN 0.429 nan 8.210 nan 0.000 0.461 212 Q N 1.187 120.995 119.800 0.014 0.000 2.315 212 Q HA 0.598 4.938 4.340 -0.000 0.000 0.273 212 Q C -1.408 174.589 176.000 -0.005 0.000 1.053 212 Q CA -0.430 55.375 55.803 0.003 0.000 0.817 212 Q CB 3.477 32.215 28.738 -0.000 0.000 1.326 212 Q HN 0.174 nan 8.270 nan 0.000 0.423 213 I N 3.609 124.175 120.570 -0.006 0.000 2.389 213 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 213 I C -0.700 175.406 176.117 -0.017 0.000 0.999 213 I CA -0.604 60.688 61.300 -0.012 0.000 1.129 213 I CB 1.447 39.444 38.000 -0.005 0.000 1.288 213 I HN 0.438 nan 8.210 nan 0.000 0.444 214 I N 5.521 126.078 120.570 -0.022 0.000 2.439 214 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 214 I C -0.254 175.850 176.117 -0.022 0.000 1.021 214 I CA -0.360 60.925 61.300 -0.024 0.000 1.091 214 I CB 1.770 39.753 38.000 -0.028 0.000 1.242 214 I HN 0.548 nan 8.210 nan 0.000 0.439 215 N N 4.891 123.575 118.700 -0.027 0.000 2.430 215 N HA 0.182 4.922 4.740 -0.000 0.000 0.265 215 N C 0.573 176.081 175.510 -0.002 0.000 1.100 215 N CA -0.465 52.569 53.050 -0.027 0.000 0.961 215 N CB 0.834 39.286 38.487 -0.058 0.000 1.075 215 N HN 0.510 nan 8.380 nan 0.000 0.478 216 L N 2.374 123.609 121.223 0.019 0.000 2.610 216 L HA 0.104 4.444 4.340 -0.000 0.000 0.232 216 L C -0.177 176.737 176.870 0.073 0.000 1.149 216 L CA 0.635 55.508 54.840 0.054 0.000 0.872 216 L CB -0.945 41.151 42.059 0.061 0.000 0.992 216 L HN 0.618 nan 8.230 nan 0.000 0.447 217 D N 0.601 121.011 120.400 0.017 0.000 2.455 217 D HA 0.059 4.698 4.640 -0.000 0.000 0.241 217 D C -1.525 174.723 176.300 -0.088 0.000 1.138 217 D CA -0.612 53.371 54.000 -0.029 0.000 0.877 217 D CB 0.699 41.474 40.800 -0.041 0.000 1.187 217 D HN 0.064 nan 8.370 nan 0.000 0.451 218 P HA 0.089 nan 4.420 nan 0.000 0.269 218 P C 0.126 177.304 177.300 -0.203 0.000 1.478 218 P CA 0.065 63.062 63.100 -0.173 0.000 1.045 218 P CB 0.074 31.686 31.700 -0.147 0.000 1.512 219 Y N -0.193 119.987 120.300 -0.199 0.000 2.263 219 Y HA 0.025 4.575 4.550 -0.000 0.000 0.292 219 Y C 1.166 176.991 175.900 -0.126 0.000 1.130 219 Y CA 0.956 58.773 58.100 -0.472 0.000 1.179 219 Y CB 0.126 38.224 38.460 -0.604 0.000 0.998 219 Y HN -0.010 nan 8.280 nan 0.000 0.532 220 D N -0.143 120.320 120.400 0.105 0.000 2.386 220 D HA 0.088 4.728 4.640 -0.000 0.000 0.247 220 D C -0.415 175.952 176.300 0.113 0.000 1.336 220 D CA -0.334 53.751 54.000 0.141 0.000 0.976 220 D CB 0.971 41.867 40.800 0.161 0.000 1.257 220 D HN 0.335 nan 8.370 nan 0.000 0.570 221 K N 1.624 122.080 120.400 0.093 0.000 2.632 221 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 221 K C 0.077 176.683 176.600 0.010 0.000 1.023 221 K CA 0.526 56.837 56.287 0.040 0.000 1.098 221 K CB 0.667 33.187 32.500 0.033 0.000 0.862 221 K HN 0.121 nan 8.250 nan 0.000 0.504 222 D N -0.327 120.082 120.400 0.015 0.000 2.680 222 D HA 0.060 4.700 4.640 -0.000 0.000 0.295 222 D C -0.044 176.121 176.300 -0.225 0.000 1.097 222 D CA 0.324 54.237 54.000 -0.144 0.000 0.952 222 D CB 0.263 40.904 40.800 -0.265 0.000 1.491 222 D HN 0.240 nan 8.370 nan 0.000 0.486 223 H N 0.160 119.236 119.070 0.009 0.000 2.508 223 H HA 0.698 5.254 4.556 -0.000 0.000 0.344 223 H C -0.256 175.063 175.328 -0.015 0.000 1.192 223 H CA -0.446 55.602 56.048 -0.001 0.000 1.290 223 H CB 1.622 31.389 29.762 0.007 0.000 1.571 223 H HN 0.025 nan 8.280 nan 0.000 0.555 224 A N 1.137 124.018 122.820 0.101 0.000 2.539 224 A HA 0.618 4.938 4.320 -0.000 0.000 0.296 224 A C -1.167 176.419 177.584 0.004 0.000 1.073 224 A CA -0.622 51.434 52.037 0.031 0.000 0.700 224 A CB 1.094 20.093 19.000 -0.003 0.000 1.296 224 A HN 0.595 nan 8.150 nan 0.000 0.405 225 I N 1.004 121.560 120.570 -0.023 0.000 2.441 225 I HA 0.486 4.656 4.170 -0.000 0.000 0.295 225 I C -0.854 175.229 176.117 -0.057 0.000 0.994 225 I CA -0.961 60.302 61.300 -0.061 0.000 1.144 225 I CB 2.106 40.066 38.000 -0.068 0.000 1.314 225 I HN 0.292 nan 8.210 nan 0.000 0.445 226 V N 6.705 126.572 119.914 -0.078 0.000 2.326 226 V HA 0.268 4.388 4.120 -0.000 0.000 0.281 226 V C -0.285 175.769 176.094 -0.067 0.000 1.015 226 V CA -0.628 61.634 62.300 -0.063 0.000 0.823 226 V CB 1.550 33.332 31.823 -0.068 0.000 1.009 226 V HN 0.408 nan 8.190 nan 0.000 0.436 227 L N 5.700 126.904 121.223 -0.031 0.000 2.319 227 L HA 0.609 4.949 4.340 -0.000 0.000 0.280 227 L C 0.196 177.079 176.870 0.022 0.000 1.099 227 L CA 1.171 56.009 54.840 -0.004 0.000 0.828 227 L CB 1.125 43.194 42.059 0.015 0.000 1.150 227 L HN 0.683 nan 8.230 nan 0.000 0.442 228 S N 4.463 120.194 115.700 0.052 0.000 2.541 228 S HA 0.545 5.014 4.470 -0.000 0.000 0.280 228 S C -0.995 173.755 174.600 0.251 0.000 1.112 228 S CA -0.974 57.306 58.200 0.133 0.000 0.925 228 S CB 1.823 65.059 63.200 0.060 0.000 1.067 228 S HN 0.448 nan 8.310 nan 0.000 0.479 229 K N 1.793 122.356 120.400 0.271 0.000 2.185 229 K HA 0.323 4.643 4.320 -0.000 0.000 0.269 229 K C -1.463 175.299 176.600 0.269 0.000 0.987 229 K CA -0.495 55.938 56.287 0.242 0.000 0.865 229 K CB 1.338 33.913 32.500 0.125 0.000 1.090 229 K HN 0.720 nan 8.250 nan 0.000 0.450 230 Y N 4.336 124.656 120.300 0.033 0.000 2.336 230 Y HA 0.085 4.635 4.550 -0.000 0.000 0.335 230 Y C 0.554 176.321 175.900 -0.222 0.000 1.046 230 Y CA -0.384 57.525 58.100 -0.318 0.000 1.198 230 Y CB 0.610 38.890 38.460 -0.301 0.000 1.182 230 Y HN 0.487 nan 8.280 nan 0.000 0.502 231 K N 0.000 119.920 120.400 -0.800 0.000 2.780 231 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 231 K CA 0.000 55.952 56.287 -0.558 0.000 0.838 231 K CB 0.000 32.241 32.500 -0.431 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543