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 1ya7_1_L DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.743 174.700 0.071 0.000 1.109 1 T CA 0.000 62.138 62.100 0.064 0.000 1.349 1 T CB 0.000 68.906 68.868 0.063 0.000 0.612 2 T N 2.451 117.039 114.554 0.056 0.000 2.937 2 T HA 0.751 5.101 4.350 -0.000 0.000 0.297 2 T C -0.292 174.427 174.700 0.032 0.000 0.991 2 T CA -0.759 61.373 62.100 0.054 0.000 0.990 2 T CB 1.589 70.489 68.868 0.054 0.000 0.991 2 T HN 0.868 nan 8.240 nan 0.000 0.440 3 T N -0.165 114.405 114.554 0.028 0.000 2.916 3 T HA 0.861 5.211 4.350 -0.000 0.000 0.292 3 T C -1.121 173.572 174.700 -0.013 0.000 1.055 3 T CA -0.849 61.260 62.100 0.015 0.000 1.009 3 T CB 2.011 70.901 68.868 0.036 0.000 1.118 3 T HN 0.539 nan 8.240 nan 0.000 0.497 4 V N 0.737 120.638 119.914 -0.022 0.000 2.932 4 V HA 0.873 4.993 4.120 -0.000 0.000 0.307 4 V C -0.419 175.664 176.094 -0.019 0.000 1.147 4 V CA 0.049 62.316 62.300 -0.054 0.000 0.951 4 V CB 1.929 33.690 31.823 -0.104 0.000 1.031 4 V HN 1.495 nan 8.190 nan 0.000 0.426 5 G N 5.822 114.618 108.800 -0.007 0.000 2.643 5 G HA2 0.734 4.694 3.960 -0.000 0.000 0.305 5 G HA3 0.734 4.694 3.960 -0.000 0.000 0.305 5 G C -1.129 173.786 174.900 0.026 0.000 1.387 5 G CA -0.486 44.628 45.100 0.023 0.000 0.982 5 G HN 1.349 nan 8.290 nan 0.000 0.501 6 I N -0.103 120.489 120.570 0.037 0.000 2.689 6 I HA 0.847 5.017 4.170 -0.000 0.000 0.299 6 I C -0.054 176.119 176.117 0.092 0.000 1.059 6 I CA -0.925 60.417 61.300 0.071 0.000 1.055 6 I CB 2.751 40.812 38.000 0.102 0.000 1.243 6 I HN 0.482 nan 8.210 nan 0.000 0.425 7 T N 3.639 118.259 114.554 0.109 0.000 2.902 7 T HA 0.746 5.096 4.350 -0.000 0.000 0.283 7 T C -0.342 174.462 174.700 0.173 0.000 1.009 7 T CA -0.659 61.498 62.100 0.094 0.000 1.051 7 T CB 1.717 70.603 68.868 0.030 0.000 0.999 7 T HN 0.626 nan 8.240 nan 0.000 0.474 8 L N 1.321 122.602 121.223 0.096 0.000 2.235 8 L HA 0.549 4.889 4.340 -0.000 0.000 0.260 8 L C 1.942 178.826 176.870 0.023 0.000 1.025 8 L CA -1.365 53.516 54.840 0.068 0.000 0.836 8 L CB 1.408 43.487 42.059 0.034 0.000 1.395 8 L HN 0.737 nan 8.230 nan 0.000 0.443 9 K N -0.028 120.374 120.400 0.003 0.000 2.034 9 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 9 K C 0.184 176.772 176.600 -0.020 0.000 1.051 9 K CA 2.228 58.508 56.287 -0.012 0.000 0.931 9 K CB 0.101 32.592 32.500 -0.016 0.000 0.715 9 K HN 0.564 nan 8.250 nan 0.000 0.446 10 D N -0.849 119.542 120.400 -0.015 0.000 2.650 10 D HA 0.267 4.907 4.640 -0.000 0.000 0.265 10 D C -1.172 175.123 176.300 -0.007 0.000 1.339 10 D CA 0.075 54.065 54.000 -0.018 0.000 0.816 10 D CB 1.334 42.125 40.800 -0.016 0.000 1.091 10 D HN 0.285 nan 8.370 nan 0.000 0.483 11 A N -0.030 122.790 122.820 0.000 0.000 2.572 11 A HA 0.663 4.983 4.320 -0.000 0.000 0.295 11 A C -1.083 176.515 177.584 0.023 0.000 1.072 11 A CA -0.534 51.511 52.037 0.014 0.000 0.691 11 A CB 1.826 20.831 19.000 0.010 0.000 1.291 11 A HN -0.070 nan 8.150 nan 0.000 0.404 12 V N 1.697 121.630 119.914 0.032 0.000 2.555 12 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 12 V C -0.653 175.450 176.094 0.015 0.000 1.038 12 V CA -0.232 62.092 62.300 0.041 0.000 0.887 12 V CB 1.475 33.341 31.823 0.071 0.000 0.991 12 V HN 0.692 nan 8.190 nan 0.000 0.434 13 I N 5.228 125.807 120.570 0.015 0.000 2.433 13 I HA 0.571 4.741 4.170 -0.000 0.000 0.292 13 I C -0.321 175.791 176.117 -0.008 0.000 1.001 13 I CA -0.274 61.017 61.300 -0.015 0.000 1.119 13 I CB 1.802 39.795 38.000 -0.011 0.000 1.289 13 I HN 0.410 nan 8.210 nan 0.000 0.438 14 M N 5.409 124.992 119.600 -0.030 0.000 2.395 14 M HA 0.834 5.314 4.480 -0.000 0.000 0.307 14 M C -0.794 175.490 176.300 -0.028 0.000 1.091 14 M CA -0.574 54.722 55.300 -0.007 0.000 0.919 14 M CB 2.487 35.108 32.600 0.035 0.000 1.662 14 M HN 0.672 nan 8.290 nan 0.000 0.440 15 A N 1.391 124.200 122.820 -0.019 0.000 2.572 15 A HA 0.976 5.296 4.320 -0.000 0.000 0.295 15 A C -0.629 176.944 177.584 -0.018 0.000 1.072 15 A CA -0.578 51.443 52.037 -0.027 0.000 0.691 15 A CB 1.932 20.911 19.000 -0.035 0.000 1.291 15 A HN 0.848 nan 8.150 nan 0.000 0.404 16 T N -1.480 113.061 114.554 -0.022 0.000 2.812 16 T HA 0.766 5.116 4.350 -0.000 0.000 0.294 16 T C -0.358 174.332 174.700 -0.017 0.000 1.159 16 T CA -0.277 61.815 62.100 -0.013 0.000 1.008 16 T CB 1.506 70.367 68.868 -0.012 0.000 1.289 16 T HN 0.978 nan 8.240 nan 0.000 0.514 17 E N 0.565 120.761 120.200 -0.006 0.000 2.819 17 E HA 0.667 5.017 4.350 -0.000 0.000 0.241 17 E C 0.320 176.919 176.600 -0.002 0.000 0.987 17 E CA -1.025 55.371 56.400 -0.005 0.000 1.024 17 E CB 0.731 30.431 29.700 0.001 0.000 1.448 17 E HN 0.649 nan 8.360 nan 0.000 0.484 18 R N -1.340 119.164 120.500 0.007 0.000 2.539 18 R HA 0.262 4.602 4.340 -0.000 0.000 0.342 18 R C 0.021 176.341 176.300 0.034 0.000 0.941 18 R CA -0.417 55.689 56.100 0.011 0.000 1.146 18 R CB 0.666 30.967 30.300 0.002 0.000 1.541 18 R HN 0.322 nan 8.270 nan 0.000 0.525 19 R N 1.591 122.114 120.500 0.038 0.000 2.491 19 R HA 0.211 4.551 4.340 -0.000 0.000 0.283 19 R C -0.781 175.558 176.300 0.065 0.000 1.072 19 R CA 0.167 56.298 56.100 0.052 0.000 1.048 19 R CB 0.796 31.121 30.300 0.042 0.000 0.983 19 R HN -0.182 nan 8.270 nan 0.000 0.450 20 V N 4.718 124.683 119.914 0.085 0.000 2.376 20 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 20 V C -0.082 176.043 176.094 0.052 0.000 1.015 20 V CA -0.734 61.623 62.300 0.095 0.000 0.834 20 V CB 1.408 33.337 31.823 0.176 0.000 1.001 20 V HN 1.013 nan 8.190 nan 0.000 0.428 21 T N 1.940 116.519 114.554 0.042 0.000 2.950 21 T HA 0.803 5.153 4.350 -0.000 0.000 0.288 21 T C -0.426 174.283 174.700 0.015 0.000 1.035 21 T CA -0.781 61.338 62.100 0.031 0.000 1.028 21 T CB 2.282 71.186 68.868 0.061 0.000 1.109 21 T HN 0.565 nan 8.240 nan 0.000 0.514 22 M N 2.076 121.686 119.600 0.017 0.000 2.067 22 M HA 0.407 4.887 4.480 -0.000 0.000 0.286 22 M C -0.304 176.053 176.300 0.096 0.000 0.922 22 M CA -0.103 55.213 55.300 0.026 0.000 0.937 22 M CB 0.490 33.063 32.600 -0.044 0.000 1.550 22 M HN 1.044 nan 8.290 nan 0.000 0.433 23 E N 1.836 122.083 120.200 0.078 0.000 3.213 23 E HA -0.302 4.048 4.350 -0.000 0.000 0.374 23 E C -0.139 176.516 176.600 0.093 0.000 1.500 23 E CA 2.432 58.880 56.400 0.080 0.000 1.497 23 E CB -0.593 29.156 29.700 0.081 0.000 1.692 23 E HN 0.884 nan 8.360 nan 0.000 0.494 24 N N 0.014 118.772 118.700 0.097 0.000 2.398 24 N HA 0.067 4.807 4.740 -0.000 0.000 0.188 24 N C -0.331 175.261 175.510 0.137 0.000 1.122 24 N CA 0.179 53.279 53.050 0.083 0.000 0.866 24 N CB 0.033 38.542 38.487 0.037 0.000 0.970 24 N HN 0.083 nan 8.380 nan 0.000 0.462 25 F N 1.977 121.921 119.950 -0.010 0.000 2.413 25 F HA 0.369 4.896 4.527 -0.000 0.000 0.359 25 F C 0.233 176.013 175.800 -0.033 0.000 1.122 25 F CA -1.843 56.143 58.000 -0.023 0.000 1.160 25 F CB -0.060 38.925 39.000 -0.026 0.000 1.146 25 F HN -0.147 nan 8.300 nan 0.000 0.514 26 I N 8.531 129.357 120.570 0.426 0.000 2.372 26 I HA -0.017 4.153 4.170 -0.000 0.000 0.298 26 I C 1.173 177.336 176.117 0.077 0.000 1.137 26 I CA 0.273 61.682 61.300 0.182 0.000 1.314 26 I CB 0.424 38.496 38.000 0.120 0.000 1.444 26 I HN 0.686 nan 8.210 nan 0.000 0.541 27 M N 4.137 123.606 119.600 -0.217 0.000 2.193 27 M HA 0.038 4.518 4.480 -0.000 0.000 0.265 27 M C 0.297 176.194 176.300 -0.673 0.000 1.071 27 M CA 1.208 56.151 55.300 -0.596 0.000 1.140 27 M CB 0.034 32.138 32.600 -0.827 0.000 1.369 27 M HN 0.462 nan 8.290 nan 0.000 0.423 28 H N -0.112 118.939 119.070 -0.031 0.000 2.667 28 H HA 0.319 4.875 4.556 -0.000 0.000 0.353 28 H C -0.190 175.142 175.328 0.007 0.000 1.072 28 H CA -0.453 55.588 56.048 -0.011 0.000 1.214 28 H CB 1.375 31.126 29.762 -0.018 0.000 1.600 28 H HN 0.079 nan 8.280 nan 0.000 0.527 29 K N 0.884 121.356 120.400 0.120 0.000 2.323 29 K HA 0.116 4.436 4.320 -0.000 0.000 0.197 29 K C 0.223 176.858 176.600 0.059 0.000 1.043 29 K CA 0.369 56.699 56.287 0.072 0.000 0.997 29 K CB 0.696 33.226 32.500 0.050 0.000 0.807 29 K HN 0.336 nan 8.250 nan 0.000 0.497 30 N N 1.517 120.257 118.700 0.066 0.000 2.696 30 N HA 0.112 4.851 4.740 -0.000 0.000 0.308 30 N C -0.470 175.047 175.510 0.011 0.000 1.915 30 N CA -0.057 53.010 53.050 0.029 0.000 0.906 30 N CB 1.508 40.005 38.487 0.016 0.000 1.284 30 N HN 0.101 nan 8.380 nan 0.000 0.488 31 G N 0.456 109.269 108.800 0.021 0.000 2.599 31 G HA2 0.186 4.146 3.960 -0.000 0.000 0.264 31 G HA3 0.186 4.146 3.960 -0.000 0.000 0.264 31 G C -0.161 174.726 174.900 -0.022 0.000 1.200 31 G CA -0.209 44.887 45.100 -0.007 0.000 0.896 31 G HN 0.175 nan 8.290 nan 0.000 0.536 32 K N -0.318 120.066 120.400 -0.026 0.000 2.221 32 K HA 0.462 4.782 4.320 -0.000 0.000 0.258 32 K C 0.034 176.563 176.600 -0.118 0.000 0.944 32 K CA -0.687 55.519 56.287 -0.135 0.000 0.823 32 K CB 1.012 33.390 32.500 -0.204 0.000 1.113 32 K HN 0.421 nan 8.250 nan 0.000 0.431 33 K N 3.045 123.310 120.400 -0.226 0.000 2.554 33 K HA 0.141 4.461 4.320 -0.000 0.000 0.211 33 K C -0.845 175.713 176.600 -0.070 0.000 1.226 33 K CA -0.318 55.959 56.287 -0.017 0.000 1.025 33 K CB 0.712 33.226 32.500 0.024 0.000 1.021 33 K HN 0.292 nan 8.250 nan 0.000 0.600 34 L N 1.057 122.034 121.223 -0.409 0.000 2.372 34 L HA 0.550 4.890 4.340 -0.000 0.000 0.274 34 L C -1.629 174.954 176.870 -0.478 0.000 0.988 34 L CA -0.505 54.200 54.840 -0.226 0.000 0.833 34 L CB 0.679 42.674 42.059 -0.106 0.000 1.236 34 L HN -0.120 nan 8.230 nan 0.000 0.410 35 F N 2.347 122.339 119.950 0.069 0.000 2.563 35 F HA 0.492 5.019 4.527 -0.000 0.000 0.316 35 F C 0.064 175.796 175.800 -0.113 0.000 1.076 35 F CA -0.596 57.400 58.000 -0.007 0.000 0.921 35 F CB 1.867 40.842 39.000 -0.041 0.000 1.209 35 F HN 0.446 nan 8.300 nan 0.000 0.462 36 Q N 3.307 122.979 119.800 -0.214 0.000 2.288 36 Q HA 0.359 4.699 4.340 -0.000 0.000 0.258 36 Q C 0.385 176.249 176.000 -0.227 0.000 0.957 36 Q CA -0.068 55.345 55.803 -0.650 0.000 0.919 36 Q CB 0.822 28.927 28.738 -1.055 0.000 1.185 36 Q HN 0.855 nan 8.270 nan 0.000 0.408 37 I N -0.462 120.015 120.570 -0.155 0.000 4.139 37 I HA 0.522 4.692 4.170 -0.000 0.000 0.335 37 I C -0.207 175.864 176.117 -0.077 0.000 1.327 37 I CA -0.259 60.993 61.300 -0.081 0.000 1.112 37 I CB 0.725 38.703 38.000 -0.038 0.000 1.058 37 I HN 0.373 nan 8.210 nan 0.000 0.396 38 D N -0.251 120.090 120.400 -0.098 0.000 2.725 38 D HA 0.206 4.846 4.640 -0.000 0.000 0.292 38 D C 0.718 176.956 176.300 -0.102 0.000 1.288 38 D CA 0.000 53.964 54.000 -0.061 0.000 0.784 38 D CB 1.742 42.543 40.800 0.001 0.000 1.308 38 D HN -0.102 nan 8.370 nan 0.000 0.429 39 T N 0.073 114.557 114.554 -0.118 0.000 2.620 39 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 39 T C 0.923 175.340 174.700 -0.472 0.000 1.044 39 T CA 1.754 63.658 62.100 -0.327 0.000 1.161 39 T CB -0.394 68.265 68.868 -0.348 0.000 0.862 39 T HN 0.433 nan 8.240 nan 0.000 0.438 40 Y N 1.017 121.374 120.300 0.095 0.000 2.699 40 Y HA 0.420 4.970 4.550 -0.000 0.000 0.282 40 Y C 0.124 176.120 175.900 0.159 0.000 1.058 40 Y CA -0.749 57.436 58.100 0.140 0.000 1.194 40 Y CB 0.274 38.800 38.460 0.110 0.000 1.193 40 Y HN -0.011 nan 8.280 nan 0.000 0.562 41 T N 0.078 114.763 114.554 0.219 0.000 2.921 41 T HA 0.683 5.033 4.350 -0.000 0.000 0.297 41 T C 0.166 174.967 174.700 0.168 0.000 1.013 41 T CA -0.821 61.393 62.100 0.189 0.000 0.990 41 T CB 1.765 70.696 68.868 0.106 0.000 1.023 41 T HN 0.407 nan 8.240 nan 0.000 0.447 42 G N 1.691 110.649 108.800 0.264 0.000 2.498 42 G HA2 0.761 4.721 3.960 -0.000 0.000 0.312 42 G HA3 0.761 4.721 3.960 -0.000 0.000 0.312 42 G C -1.373 173.649 174.900 0.204 0.000 1.230 42 G CA -0.759 44.521 45.100 0.301 0.000 0.968 42 G HN 0.691 nan 8.290 nan 0.000 0.481 43 M N 1.551 121.271 119.600 0.200 0.000 2.386 43 M HA 0.508 4.987 4.480 -0.000 0.000 0.293 43 M C -0.200 176.230 176.300 0.216 0.000 1.120 43 M CA -0.615 54.789 55.300 0.173 0.000 0.909 43 M CB 2.394 35.067 32.600 0.122 0.000 1.661 43 M HN 0.683 nan 8.290 nan 0.000 0.452 44 T N 2.726 117.377 114.554 0.162 0.000 2.895 44 T HA 0.793 5.143 4.350 -0.000 0.000 0.283 44 T C -0.368 174.416 174.700 0.140 0.000 1.014 44 T CA -0.829 61.363 62.100 0.152 0.000 1.037 44 T CB 1.112 70.038 68.868 0.096 0.000 1.006 44 T HN 0.668 nan 8.240 nan 0.000 0.468 45 I N -0.477 120.186 120.570 0.155 0.000 2.646 45 I HA 0.945 5.115 4.170 -0.000 0.000 0.299 45 I C -0.535 175.637 176.117 0.092 0.000 1.036 45 I CA -1.473 59.897 61.300 0.117 0.000 1.074 45 I CB 1.808 39.889 38.000 0.134 0.000 1.258 45 I HN 1.000 nan 8.210 nan 0.000 0.430 46 A N 3.358 126.220 122.820 0.071 0.000 2.606 46 A HA 0.987 5.307 4.320 -0.000 0.000 0.293 46 A C -0.036 177.583 177.584 0.057 0.000 1.082 46 A CA -0.096 51.980 52.037 0.065 0.000 0.685 46 A CB 1.023 20.063 19.000 0.066 0.000 1.284 46 A HN 2.116 nan 8.150 nan 0.000 0.408 47 G N -0.842 107.991 108.800 0.055 0.000 2.445 47 G HA2 0.301 4.261 3.960 -0.000 0.000 0.212 47 G HA3 0.301 4.261 3.960 -0.000 0.000 0.212 47 G C -0.559 174.368 174.900 0.046 0.000 1.217 47 G CA -0.121 45.008 45.100 0.050 0.000 1.002 47 G HN 2.070 nan 8.290 nan 0.000 0.574 48 L N 1.127 122.376 121.223 0.044 0.000 2.418 48 L HA 0.490 4.830 4.340 -0.000 0.000 0.274 48 L C 1.822 178.711 176.870 0.032 0.000 1.135 48 L CA 0.532 55.394 54.840 0.037 0.000 0.870 48 L CB 1.234 43.314 42.059 0.035 0.000 1.154 48 L HN 0.708 nan 8.230 nan 0.000 0.462 49 V N 5.304 125.234 119.914 0.028 0.000 2.255 49 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 49 V C 2.204 178.297 176.094 -0.002 0.000 1.051 49 V CA 2.251 64.563 62.300 0.020 0.000 1.018 49 V CB -1.410 30.428 31.823 0.025 0.000 0.641 49 V HN 1.058 nan 8.190 nan 0.000 0.445 50 G N -0.349 108.450 108.800 -0.002 0.000 2.469 50 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 50 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 50 G C 1.268 176.159 174.900 -0.016 0.000 1.150 50 G CA 1.230 46.321 45.100 -0.016 0.000 0.763 50 G HN 0.509 nan 8.290 nan 0.000 0.561 51 D N 0.851 121.267 120.400 0.028 0.000 2.097 51 D HA -0.003 4.637 4.640 -0.000 0.000 0.197 51 D C 2.872 179.169 176.300 -0.006 0.000 0.984 51 D CA 1.262 55.328 54.000 0.110 0.000 0.826 51 D CB -0.560 40.361 40.800 0.202 0.000 0.973 51 D HN 0.293 nan 8.370 nan 0.000 0.460 52 A N 0.802 123.603 122.820 -0.032 0.000 1.902 52 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 52 A C 2.111 179.587 177.584 -0.181 0.000 1.181 52 A CA 1.467 53.449 52.037 -0.092 0.000 0.623 52 A CB -0.616 18.368 19.000 -0.026 0.000 0.818 52 A HN 0.231 nan 8.150 nan 0.000 0.443 53 Q N -0.702 119.001 119.800 -0.162 0.000 2.119 53 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 53 Q C 2.104 177.931 176.000 -0.290 0.000 0.972 53 Q CA 1.344 57.008 55.803 -0.231 0.000 0.847 53 Q CB -0.284 28.367 28.738 -0.145 0.000 0.903 53 Q HN 0.482 nan 8.270 nan 0.000 0.433 54 V N 1.147 120.884 119.914 -0.295 0.000 2.343 54 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 54 V C 2.149 177.818 176.094 -0.707 0.000 1.051 54 V CA 1.536 63.542 62.300 -0.490 0.000 1.036 54 V CB -0.398 31.158 31.823 -0.445 0.000 0.654 54 V HN 0.355 nan 8.190 nan 0.000 0.451 55 L N -0.744 120.143 121.223 -0.560 0.000 2.083 55 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 55 L C 2.445 179.142 176.870 -0.288 0.000 1.083 55 L CA 1.121 55.691 54.840 -0.452 0.000 0.752 55 L CB -0.635 41.168 42.059 -0.426 0.000 0.899 55 L HN 0.200 nan 8.230 nan 0.000 0.433 56 V N -0.199 119.513 119.914 -0.337 0.000 2.295 56 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 56 V C 2.626 178.560 176.094 -0.267 0.000 1.049 56 V CA 1.776 63.851 62.300 -0.375 0.000 1.024 56 V CB -0.609 30.772 31.823 -0.737 0.000 0.648 56 V HN 0.412 nan 8.190 nan 0.000 0.447 57 R N -1.289 119.064 120.500 -0.244 0.000 2.081 57 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 57 R C 2.365 178.697 176.300 0.055 0.000 1.131 57 R CA 1.747 57.786 56.100 -0.102 0.000 0.960 57 R CB -0.462 29.789 30.300 -0.081 0.000 0.856 57 R HN 0.454 nan 8.270 nan 0.000 0.436 58 Y N 0.210 120.433 120.300 -0.129 0.000 2.224 58 Y HA -0.143 4.407 4.550 -0.000 0.000 0.289 58 Y C 2.324 178.160 175.900 -0.106 0.000 1.146 58 Y CA 0.848 58.884 58.100 -0.108 0.000 1.182 58 Y CB -0.264 38.120 38.460 -0.127 0.000 0.983 58 Y HN 0.009 nan 8.280 nan 0.000 0.524 59 M N -0.327 119.295 119.600 0.035 0.000 2.193 59 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 59 M C 2.008 178.288 176.300 -0.033 0.000 1.071 59 M CA 1.172 56.456 55.300 -0.026 0.000 1.140 59 M CB -0.998 31.565 32.600 -0.062 0.000 1.369 59 M HN 0.104 nan 8.290 nan 0.000 0.423 60 K N 0.361 120.734 120.400 -0.044 0.000 2.044 60 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 60 K C 2.090 178.679 176.600 -0.019 0.000 1.049 60 K CA 1.818 58.080 56.287 -0.041 0.000 0.927 60 K CB -0.253 32.215 32.500 -0.053 0.000 0.713 60 K HN 0.304 nan 8.250 nan 0.000 0.443 61 A N 1.048 123.865 122.820 -0.006 0.000 1.872 61 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 61 A C 2.081 179.664 177.584 -0.002 0.000 1.187 61 A CA 1.696 53.731 52.037 -0.002 0.000 0.614 61 A CB -0.427 18.575 19.000 0.003 0.000 0.826 61 A HN 0.287 nan 8.150 nan 0.000 0.442 62 E N 0.430 120.626 120.200 -0.007 0.000 2.106 62 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 62 E C 1.791 178.412 176.600 0.035 0.000 0.984 62 E CA 1.201 57.602 56.400 0.002 0.000 0.806 62 E CB -0.396 29.289 29.700 -0.024 0.000 0.750 62 E HN 0.584 nan 8.360 nan 0.000 0.458 63 L N 0.275 121.503 121.223 0.008 0.000 2.156 63 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 63 L C 2.607 179.518 176.870 0.068 0.000 1.095 63 L CA 1.453 56.305 54.840 0.020 0.000 0.770 63 L CB -0.522 41.522 42.059 -0.025 0.000 0.914 63 L HN 0.296 nan 8.230 nan 0.000 0.439 64 E N 0.897 121.120 120.200 0.037 0.000 2.072 64 E HA -0.250 4.100 4.350 -0.000 0.000 0.190 64 E C 2.258 178.886 176.600 0.047 0.000 0.982 64 E CA 0.900 57.319 56.400 0.033 0.000 0.803 64 E CB 0.042 29.747 29.700 0.008 0.000 0.755 64 E HN 0.280 nan 8.360 nan 0.000 0.453 65 L N 0.409 121.661 121.223 0.047 0.000 2.017 65 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 65 L C 2.268 179.177 176.870 0.064 0.000 1.073 65 L CA 1.880 56.743 54.840 0.039 0.000 0.745 65 L CB -0.946 41.129 42.059 0.026 0.000 0.894 65 L HN 0.269 nan 8.230 nan 0.000 0.432 66 Y N 0.422 120.709 120.300 -0.021 0.000 2.128 66 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 66 Y C 2.933 178.828 175.900 -0.007 0.000 1.154 66 Y CA 2.369 60.459 58.100 -0.017 0.000 1.149 66 Y CB -0.259 38.190 38.460 -0.019 0.000 0.976 66 Y HN 0.216 nan 8.280 nan 0.000 0.505 67 R N -0.360 120.264 120.500 0.206 0.000 2.083 67 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 67 R C 1.945 178.258 176.300 0.022 0.000 1.137 67 R CA 1.839 58.013 56.100 0.123 0.000 0.951 67 R CB -0.450 29.917 30.300 0.112 0.000 0.851 67 R HN 0.357 nan 8.270 nan 0.000 0.434 68 L N 1.184 122.412 121.223 0.008 0.000 2.046 68 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 68 L C 2.401 179.239 176.870 -0.053 0.000 1.077 68 L CA 1.732 56.563 54.840 -0.016 0.000 0.747 68 L CB -0.869 41.183 42.059 -0.011 0.000 0.896 68 L HN 0.263 nan 8.230 nan 0.000 0.432 69 Q N -1.340 118.402 119.800 -0.097 0.000 2.137 69 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 69 Q C 2.147 178.037 176.000 -0.183 0.000 0.960 69 Q CA 1.050 56.767 55.803 -0.143 0.000 0.847 69 Q CB 0.053 28.677 28.738 -0.190 0.000 0.915 69 Q HN 0.251 nan 8.270 nan 0.000 0.448 70 R N -0.537 119.810 120.500 -0.254 0.000 2.265 70 R HA 0.160 4.500 4.340 -0.000 0.000 0.194 70 R C 0.169 176.411 176.300 -0.097 0.000 0.931 70 R CA 0.130 56.085 56.100 -0.242 0.000 1.032 70 R CB 0.559 30.593 30.300 -0.443 0.000 0.980 70 R HN 0.051 nan 8.270 nan 0.000 0.497 71 R N -1.326 119.142 120.500 -0.053 0.000 3.922 71 R HA -0.120 4.220 4.340 -0.000 0.000 0.447 71 R C -0.439 175.879 176.300 0.029 0.000 1.035 71 R CA 1.231 57.327 56.100 -0.007 0.000 1.289 71 R CB -2.998 27.297 30.300 -0.009 0.000 1.906 71 R HN 0.300 nan 8.270 nan 0.000 0.540 72 V N -2.891 117.053 119.914 0.050 0.000 3.007 72 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 72 V C 0.263 176.463 176.094 0.176 0.000 1.120 72 V CA -1.404 60.957 62.300 0.102 0.000 0.980 72 V CB 2.502 34.381 31.823 0.093 0.000 1.033 72 V HN 0.116 nan 8.190 nan 0.000 0.429 73 N N 2.378 121.186 118.700 0.180 0.000 2.454 73 N HA 0.292 5.032 4.740 -0.000 0.000 0.254 73 N C -0.037 175.582 175.510 0.181 0.000 1.228 73 N CA -0.024 53.141 53.050 0.192 0.000 0.900 73 N CB 0.449 39.054 38.487 0.196 0.000 1.089 73 N HN 0.938 nan 8.380 nan 0.000 0.449 74 M N 2.954 122.595 119.600 0.069 0.000 2.269 74 M HA 0.097 4.577 4.480 -0.000 0.000 0.350 74 M C -2.153 174.088 176.300 -0.098 0.000 1.429 74 M CA -1.057 54.105 55.300 -0.229 0.000 1.063 74 M CB 0.461 32.676 32.600 -0.642 0.000 1.841 74 M HN 0.335 nan 8.290 nan 0.000 0.455 75 P HA -0.086 nan 4.420 nan 0.000 0.266 75 P C 0.591 177.827 177.300 -0.108 0.000 1.193 75 P CA -0.220 62.852 63.100 -0.047 0.000 0.770 75 P CB 0.316 31.985 31.700 -0.051 0.000 0.836 76 I N 1.775 122.307 120.570 -0.062 0.000 2.226 76 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 76 I C 2.041 177.961 176.117 -0.329 0.000 1.100 76 I CA 1.681 62.938 61.300 -0.071 0.000 1.374 76 I CB -1.426 36.669 38.000 0.159 0.000 1.057 76 I HN 0.558 nan 8.210 nan 0.000 0.413 77 E N 0.983 120.943 120.200 -0.400 0.000 2.160 77 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 77 E C 2.256 178.560 176.600 -0.493 0.000 0.991 77 E CA 1.323 57.334 56.400 -0.650 0.000 0.810 77 E CB 0.104 29.651 29.700 -0.256 0.000 0.742 77 E HN 0.476 nan 8.360 nan 0.000 0.466 78 A N 0.102 122.729 122.820 -0.321 0.000 1.929 78 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 78 A C 2.323 179.727 177.584 -0.300 0.000 1.176 78 A CA 0.992 52.867 52.037 -0.270 0.000 0.628 78 A CB -0.381 18.473 19.000 -0.243 0.000 0.816 78 A HN 0.192 nan 8.150 nan 0.000 0.444 79 V N 0.142 119.869 119.914 -0.311 0.000 2.255 79 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 79 V C 3.079 179.010 176.094 -0.272 0.000 1.051 79 V CA 2.092 64.235 62.300 -0.261 0.000 1.018 79 V CB -1.386 30.323 31.823 -0.191 0.000 0.641 79 V HN 0.595 nan 8.190 nan 0.000 0.445 80 A N -0.285 122.286 122.820 -0.414 0.000 1.908 80 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 80 A C 2.384 179.791 177.584 -0.296 0.000 1.181 80 A CA 2.660 54.440 52.037 -0.429 0.000 0.627 80 A CB -1.032 17.415 19.000 -0.922 0.000 0.818 80 A HN 0.531 nan 8.150 nan 0.000 0.445 81 T N -0.067 114.305 114.554 -0.303 0.000 2.821 81 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 81 T C 1.818 176.437 174.700 -0.136 0.000 1.046 81 T CA 1.340 63.328 62.100 -0.186 0.000 1.139 81 T CB -0.341 68.424 68.868 -0.170 0.000 0.871 81 T HN 0.310 nan 8.240 nan 0.000 0.454 82 L N 1.140 122.273 121.223 -0.151 0.000 1.989 82 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 82 L C 2.177 178.994 176.870 -0.088 0.000 1.071 82 L CA 1.654 56.426 54.840 -0.113 0.000 0.749 82 L CB -0.880 41.099 42.059 -0.134 0.000 0.890 82 L HN 0.231 nan 8.230 nan 0.000 0.431 83 L N -1.174 119.988 121.223 -0.103 0.000 2.042 83 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 83 L C 2.501 179.338 176.870 -0.055 0.000 1.076 83 L CA 1.464 56.256 54.840 -0.081 0.000 0.749 83 L CB -0.632 41.373 42.059 -0.090 0.000 0.893 83 L HN 0.265 nan 8.230 nan 0.000 0.432 84 S N -0.064 115.599 115.700 -0.063 0.000 2.365 84 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 84 S C 1.739 176.324 174.600 -0.025 0.000 1.039 84 S CA 1.583 59.759 58.200 -0.040 0.000 1.033 84 S CB -0.414 62.756 63.200 -0.051 0.000 0.887 84 S HN 0.460 nan 8.310 nan 0.000 0.447 85 N N 1.150 119.831 118.700 -0.031 0.000 2.084 85 N HA 0.020 4.760 4.740 -0.000 0.000 0.190 85 N C 1.750 177.264 175.510 0.006 0.000 1.030 85 N CA 1.141 54.182 53.050 -0.016 0.000 0.849 85 N CB -0.393 38.081 38.487 -0.022 0.000 1.012 85 N HN 0.407 nan 8.380 nan 0.000 0.423 86 M N 0.081 119.687 119.600 0.010 0.000 2.117 86 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 86 M C 1.598 177.964 176.300 0.111 0.000 1.065 86 M CA 1.242 56.574 55.300 0.054 0.000 1.114 86 M CB -0.156 32.466 32.600 0.037 0.000 1.361 86 M HN 0.022 nan 8.290 nan 0.000 0.408 87 L N 0.089 121.362 121.223 0.084 0.000 2.109 87 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 87 L C 2.156 179.064 176.870 0.062 0.000 1.086 87 L CA 1.570 56.487 54.840 0.129 0.000 0.760 87 L CB -1.371 40.736 42.059 0.081 0.000 0.910 87 L HN 0.423 nan 8.230 nan 0.000 0.437 88 N N -0.356 118.354 118.700 0.017 0.000 2.244 88 N HA -0.207 4.533 4.740 -0.000 0.000 0.183 88 N C 1.789 177.285 175.510 -0.023 0.000 1.016 88 N CA 0.848 53.884 53.050 -0.023 0.000 0.866 88 N CB 0.201 38.672 38.487 -0.026 0.000 0.980 88 N HN 0.479 nan 8.380 nan 0.000 0.430 89 Q N 0.029 119.837 119.800 0.013 0.000 2.135 89 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 89 Q C 1.505 177.518 176.000 0.021 0.000 0.981 89 Q CA 1.440 57.256 55.803 0.023 0.000 0.856 89 Q CB 0.207 28.969 28.738 0.040 0.000 0.902 89 Q HN 0.373 nan 8.270 nan 0.000 0.425 90 V N -2.560 117.367 119.914 0.022 0.000 3.099 90 V HA 0.185 4.305 4.120 -0.000 0.000 0.356 90 V C 1.343 177.407 176.094 -0.051 0.000 1.364 90 V CA -0.153 62.142 62.300 -0.009 0.000 1.229 90 V CB 0.085 31.882 31.823 -0.043 0.000 1.227 90 V HN 0.161 nan 8.190 nan 0.000 0.493 91 K N 0.755 121.092 120.400 -0.105 0.000 2.097 91 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 91 K C 1.568 178.005 176.600 -0.272 0.000 1.052 91 K CA 2.741 58.879 56.287 -0.249 0.000 0.932 91 K CB -0.316 31.912 32.500 -0.454 0.000 0.716 91 K HN 0.695 nan 8.250 nan 0.000 0.455 92 Y N -1.061 119.232 120.300 -0.012 0.000 2.523 92 Y HA 0.138 4.688 4.550 -0.000 0.000 0.279 92 Y C 0.820 176.702 175.900 -0.031 0.000 1.139 92 Y CA -0.011 58.079 58.100 -0.017 0.000 1.296 92 Y CB 0.516 38.969 38.460 -0.012 0.000 1.045 92 Y HN -0.042 nan 8.280 nan 0.000 0.538 93 M N 2.085 121.715 119.600 0.050 0.000 2.488 93 M HA 0.268 4.748 4.480 -0.000 0.000 0.204 93 M C -2.786 173.444 176.300 -0.116 0.000 0.969 93 M CA -1.607 53.679 55.300 -0.023 0.000 0.720 93 M CB 1.129 33.712 32.600 -0.029 0.000 1.427 93 M HN -0.180 nan 8.290 nan 0.000 0.427 94 P HA 0.182 nan 4.420 nan 0.000 0.278 94 P C -1.244 175.942 177.300 -0.188 0.000 1.258 94 P CA -0.195 62.837 63.100 -0.113 0.000 0.811 94 P CB 0.575 32.253 31.700 -0.037 0.000 1.063 95 Y N 0.340 120.632 120.300 -0.013 0.000 2.436 95 Y HA 0.173 4.723 4.550 -0.000 0.000 0.336 95 Y C 1.554 177.445 175.900 -0.016 0.000 1.049 95 Y CA 0.052 58.140 58.100 -0.020 0.000 1.294 95 Y CB 0.164 38.608 38.460 -0.027 0.000 1.179 95 Y HN 0.141 nan 8.280 nan 0.000 0.520 96 M N 5.953 125.624 119.600 0.117 0.000 3.586 96 M HA 0.232 4.712 4.480 -0.000 0.000 0.225 96 M C -0.894 175.449 176.300 0.073 0.000 1.428 96 M CA -0.164 55.178 55.300 0.070 0.000 1.613 96 M CB -0.427 32.198 32.600 0.041 0.000 1.063 96 M HN 0.481 nan 8.290 nan 0.000 0.593 97 V N -1.606 118.354 119.914 0.077 0.000 3.159 97 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 97 V C -1.156 174.968 176.094 0.050 0.000 1.190 97 V CA -0.915 61.419 62.300 0.058 0.000 1.037 97 V CB 2.357 34.206 31.823 0.043 0.000 1.060 97 V HN 0.440 nan 8.190 nan 0.000 0.437 98 Q N 1.501 121.329 119.800 0.048 0.000 2.321 98 Q HA 0.763 5.103 4.340 -0.000 0.000 0.270 98 Q C -1.627 174.404 176.000 0.052 0.000 1.032 98 Q CA -0.561 55.273 55.803 0.051 0.000 0.784 98 Q CB 2.536 31.310 28.738 0.060 0.000 1.264 98 Q HN 0.774 nan 8.270 nan 0.000 0.448 99 L N 2.781 124.034 121.223 0.050 0.000 2.354 99 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 99 L C -0.863 176.053 176.870 0.077 0.000 1.005 99 L CA -0.867 54.004 54.840 0.053 0.000 0.819 99 L CB 1.622 43.695 42.059 0.024 0.000 1.311 99 L HN 0.377 nan 8.230 nan 0.000 0.423 100 L N 2.646 123.923 121.223 0.089 0.000 2.341 100 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 100 L C -0.857 176.086 176.870 0.122 0.000 1.005 100 L CA -0.850 54.056 54.840 0.110 0.000 0.818 100 L CB 2.257 44.375 42.059 0.098 0.000 1.259 100 L HN 0.257 nan 8.230 nan 0.000 0.418 101 V N 2.010 122.018 119.914 0.157 0.000 2.409 101 V HA 0.719 4.839 4.120 -0.000 0.000 0.291 101 V C 0.333 176.561 176.094 0.223 0.000 1.020 101 V CA -0.396 62.001 62.300 0.161 0.000 0.848 101 V CB 1.629 33.518 31.823 0.109 0.000 0.990 101 V HN 0.885 nan 8.190 nan 0.000 0.430 102 G N 2.330 111.249 108.800 0.199 0.000 2.524 102 G HA2 0.860 4.820 3.960 -0.000 0.000 0.310 102 G HA3 0.860 4.820 3.960 -0.000 0.000 0.310 102 G C -0.400 174.634 174.900 0.223 0.000 1.279 102 G CA -0.218 45.008 45.100 0.210 0.000 0.974 102 G HN 1.163 nan 8.290 nan 0.000 0.484 103 G N -0.476 108.467 108.800 0.238 0.000 2.441 103 G HA2 0.472 4.432 3.960 -0.000 0.000 0.294 103 G HA3 0.472 4.432 3.960 -0.000 0.000 0.294 103 G C -1.689 173.348 174.900 0.228 0.000 1.393 103 G CA -0.740 44.506 45.100 0.244 0.000 0.796 103 G HN 0.617 nan 8.290 nan 0.000 0.494 104 I N 1.892 122.589 120.570 0.211 0.000 2.389 104 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 104 I C -0.206 175.961 176.117 0.084 0.000 0.999 104 I CA -0.500 60.865 61.300 0.108 0.000 1.129 104 I CB 1.373 39.379 38.000 0.010 0.000 1.288 104 I HN 0.812 nan 8.210 nan 0.000 0.444 105 D N 3.307 123.788 120.400 0.134 0.000 2.838 105 D HA 0.001 4.641 4.640 -0.000 0.000 0.245 105 D C 1.448 177.754 176.300 0.011 0.000 1.424 105 D CA 0.582 54.624 54.000 0.071 0.000 1.214 105 D CB -0.276 40.600 40.800 0.126 0.000 0.937 105 D HN 0.453 nan 8.370 nan 0.000 0.232 106 T N -2.543 112.047 114.554 0.060 0.000 3.065 106 T HA 0.578 4.928 4.350 -0.000 0.000 0.252 106 T C 0.679 175.375 174.700 -0.006 0.000 1.099 106 T CA 0.169 62.280 62.100 0.019 0.000 1.063 106 T CB -0.057 68.834 68.868 0.038 0.000 0.948 106 T HN 0.502 nan 8.240 nan 0.000 0.506 107 A N 1.429 124.240 122.820 -0.015 0.000 2.566 107 A HA 0.796 5.116 4.320 -0.000 0.000 0.292 107 A C -3.213 174.187 177.584 -0.307 0.000 1.112 107 A CA -2.177 49.761 52.037 -0.164 0.000 0.707 107 A CB 1.132 20.006 19.000 -0.210 0.000 1.302 107 A HN 0.080 nan 8.150 nan 0.000 0.409 108 P HA 0.470 nan 4.420 nan 0.000 0.279 108 P C -1.130 175.892 177.300 -0.462 0.000 1.239 108 P CA 0.302 63.265 63.100 -0.229 0.000 0.789 108 P CB 0.491 32.127 31.700 -0.106 0.000 0.933 109 H N -0.027 119.074 119.070 0.051 0.000 2.894 109 H HA 0.442 4.998 4.556 -0.000 0.000 0.367 109 H C -1.112 174.228 175.328 0.020 0.000 1.144 109 H CA -0.714 55.338 56.048 0.007 0.000 1.180 109 H CB 1.947 31.794 29.762 0.142 0.000 1.758 109 H HN 0.069 nan 8.280 nan 0.000 0.541 110 V N 3.742 123.660 119.914 0.007 0.000 2.531 110 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 110 V C -0.860 175.134 176.094 -0.166 0.000 1.034 110 V CA -0.577 61.733 62.300 0.015 0.000 0.865 110 V CB 1.307 33.134 31.823 0.008 0.000 0.995 110 V HN 0.477 nan 8.190 nan 0.000 0.424 111 F N 2.107 122.090 119.950 0.056 0.000 2.520 111 F HA 0.608 5.135 4.527 -0.000 0.000 0.322 111 F C 0.483 176.302 175.800 0.032 0.000 1.103 111 F CA -0.418 57.600 58.000 0.031 0.000 0.926 111 F CB 2.299 41.305 39.000 0.010 0.000 1.154 111 F HN 0.399 nan 8.300 nan 0.000 0.453 112 S N 3.616 119.434 115.700 0.196 0.000 2.437 112 S HA 0.781 5.251 4.470 -0.000 0.000 0.305 112 S C -0.911 173.764 174.600 0.126 0.000 1.109 112 S CA -0.375 57.907 58.200 0.136 0.000 1.099 112 S CB 0.102 63.363 63.200 0.101 0.000 1.004 112 S HN 0.428 nan 8.310 nan 0.000 0.475 113 I N 4.573 125.199 120.570 0.094 0.000 2.436 113 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 113 I C -0.249 175.895 176.117 0.045 0.000 1.010 113 I CA -0.665 60.672 61.300 0.060 0.000 1.098 113 I CB 2.049 40.068 38.000 0.032 0.000 1.266 113 I HN 0.653 nan 8.210 nan 0.000 0.434 114 D N 4.900 125.322 120.400 0.036 0.000 2.478 114 D HA 0.476 5.116 4.640 -0.000 0.000 0.263 114 D C 0.966 177.283 176.300 0.028 0.000 1.153 114 D CA -0.651 53.368 54.000 0.032 0.000 1.038 114 D CB 1.076 41.891 40.800 0.025 0.000 1.120 114 D HN 0.479 nan 8.370 nan 0.000 0.564 115 A N -0.414 122.424 122.820 0.030 0.000 2.172 115 A HA 0.246 4.565 4.320 -0.000 0.000 0.216 115 A C 1.770 179.367 177.584 0.021 0.000 1.154 115 A CA 1.328 53.390 52.037 0.041 0.000 0.701 115 A CB -0.878 18.145 19.000 0.038 0.000 0.789 115 A HN 0.663 nan 8.150 nan 0.000 0.465 116 A N -1.984 120.833 122.820 -0.006 0.000 2.387 116 A HA 0.469 4.789 4.320 -0.000 0.000 0.234 116 A C 1.545 179.115 177.584 -0.024 0.000 1.253 116 A CA 0.910 52.924 52.037 -0.039 0.000 0.894 116 A CB -0.641 18.320 19.000 -0.064 0.000 0.963 116 A HN 1.731 nan 8.150 nan 0.000 0.508 117 G N -1.032 107.767 108.800 -0.002 0.000 2.143 117 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.249 117 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.249 117 G C 0.681 175.579 174.900 -0.003 0.000 0.981 117 G CA 0.157 45.255 45.100 -0.002 0.000 0.665 117 G HN 1.438 nan 8.290 nan 0.000 0.528 118 G N -0.148 108.653 108.800 0.003 0.000 2.343 118 G HA2 0.522 4.482 3.960 -0.000 0.000 0.254 118 G HA3 0.522 4.482 3.960 -0.000 0.000 0.254 118 G C 0.100 175.018 174.900 0.031 0.000 1.277 118 G CA 1.020 46.127 45.100 0.012 0.000 0.909 118 G HN 1.249 nan 8.290 nan 0.000 0.502 119 S N 1.245 116.972 115.700 0.046 0.000 2.647 119 S HA 0.622 5.092 4.470 -0.000 0.000 0.300 119 S C -0.744 173.944 174.600 0.146 0.000 1.129 119 S CA -0.598 57.658 58.200 0.095 0.000 1.029 119 S CB 1.404 64.637 63.200 0.056 0.000 1.007 119 S HN 0.581 nan 8.310 nan 0.000 0.484 120 V N 4.552 124.570 119.914 0.173 0.000 2.686 120 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 120 V C -0.090 176.036 176.094 0.053 0.000 1.065 120 V CA -0.890 61.479 62.300 0.116 0.000 0.894 120 V CB 1.742 33.586 31.823 0.036 0.000 1.004 120 V HN 0.930 nan 8.190 nan 0.000 0.424 121 E N 3.078 123.202 120.200 -0.126 0.000 2.331 121 E HA 0.390 4.740 4.350 -0.000 0.000 0.272 121 E C -1.172 175.248 176.600 -0.300 0.000 1.036 121 E CA -0.201 55.859 56.400 -0.568 0.000 0.864 121 E CB 1.086 30.281 29.700 -0.842 0.000 1.035 121 E HN 0.750 nan 8.360 nan 0.000 0.408 122 D N 3.141 123.363 120.400 -0.298 0.000 2.570 122 D HA 0.191 4.831 4.640 -0.000 0.000 0.244 122 D C 0.828 176.991 176.300 -0.228 0.000 1.178 122 D CA -0.580 53.282 54.000 -0.230 0.000 0.881 122 D CB 1.446 42.131 40.800 -0.191 0.000 1.453 122 D HN 0.515 nan 8.370 nan 0.000 0.447 123 I N 0.631 121.034 120.570 -0.278 0.000 2.315 123 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 123 I C 0.097 176.077 176.117 -0.228 0.000 1.117 123 I CA 1.212 62.365 61.300 -0.245 0.000 1.404 123 I CB 0.104 37.940 38.000 -0.275 0.000 1.071 123 I HN 0.365 nan 8.210 nan 0.000 0.419 124 Y N -1.279 118.882 120.300 -0.231 0.000 2.670 124 Y HA 0.787 5.337 4.550 -0.000 0.000 0.334 124 Y C -0.986 174.838 175.900 -0.126 0.000 1.185 124 Y CA -1.653 56.308 58.100 -0.233 0.000 1.053 124 Y CB 0.745 38.954 38.460 -0.417 0.000 1.298 124 Y HN -0.194 nan 8.280 nan 0.000 0.459 125 A N 0.827 123.731 122.820 0.140 0.000 2.605 125 A HA 0.768 5.088 4.320 -0.000 0.000 0.294 125 A C -1.527 176.005 177.584 -0.087 0.000 1.062 125 A CA -0.214 51.877 52.037 0.089 0.000 0.682 125 A CB 1.540 20.599 19.000 0.099 0.000 1.278 125 A HN 1.186 nan 8.150 nan 0.000 0.410 126 S N -0.463 115.139 115.700 -0.163 0.000 2.549 126 S HA 0.897 5.367 4.470 -0.000 0.000 0.280 126 S C -0.324 174.317 174.600 0.068 0.000 1.109 126 S CA 0.354 58.462 58.200 -0.154 0.000 0.905 126 S CB 1.624 64.576 63.200 -0.413 0.000 1.081 126 S HN 1.966 nan 8.310 nan 0.000 0.477 127 T N 0.060 114.650 114.554 0.061 0.000 2.887 127 T HA 0.917 5.267 4.350 -0.000 0.000 0.292 127 T C 0.351 175.099 174.700 0.081 0.000 1.087 127 T CA 0.021 62.176 62.100 0.091 0.000 1.009 127 T CB 0.846 69.763 68.868 0.082 0.000 1.203 127 T HN 1.967 nan 8.240 nan 0.000 0.518 128 G N 0.678 109.528 108.800 0.083 0.000 2.712 128 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.683 128 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.683 128 G C 0.752 175.707 174.900 0.091 0.000 1.320 128 G CA 0.439 45.587 45.100 0.081 0.000 0.847 128 G HN 1.969 nan 8.290 nan 0.000 0.553 129 S N -0.973 114.784 115.700 0.094 0.000 2.407 129 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 129 S C 2.440 177.145 174.600 0.175 0.000 1.036 129 S CA 2.220 60.488 58.200 0.114 0.000 1.013 129 S CB -0.451 62.817 63.200 0.114 0.000 0.820 129 S HN 2.222 nan 8.310 nan 0.000 0.476 130 G N 1.309 110.227 108.800 0.198 0.000 2.813 130 G HA2 0.040 4.000 3.960 -0.000 0.000 0.209 130 G HA3 0.040 4.000 3.960 -0.000 0.000 0.209 130 G C 1.527 176.585 174.900 0.264 0.000 1.150 130 G CA 0.657 45.955 45.100 0.330 0.000 0.785 130 G HN 0.738 nan 8.290 nan 0.000 0.535 131 S N 2.007 117.793 115.700 0.143 0.000 2.374 131 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 131 S C 0.542 175.235 174.600 0.155 0.000 1.037 131 S CA 1.524 59.798 58.200 0.123 0.000 1.024 131 S CB -1.174 62.126 63.200 0.166 0.000 0.861 131 S HN 0.342 nan 8.310 nan 0.000 0.456 132 P HA -0.056 nan 4.420 nan 0.000 0.216 132 P C 1.027 178.228 177.300 -0.165 0.000 1.150 132 P CA 1.003 64.035 63.100 -0.113 0.000 0.837 132 P CB -0.365 31.117 31.700 -0.364 0.000 0.786 133 F N -0.201 119.800 119.950 0.084 0.000 2.134 133 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 133 F C 2.575 178.389 175.800 0.023 0.000 1.097 133 F CA 0.920 58.948 58.000 0.046 0.000 1.264 133 F CB -1.923 37.092 39.000 0.026 0.000 1.001 133 F HN -0.271 nan 8.300 nan 0.000 0.479 134 V N -0.995 119.010 119.914 0.152 0.000 2.295 134 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 134 V C 2.118 178.164 176.094 -0.080 0.000 1.049 134 V CA 1.778 64.071 62.300 -0.012 0.000 1.024 134 V CB -0.875 30.886 31.823 -0.104 0.000 0.648 134 V HN 0.265 nan 8.190 nan 0.000 0.447 135 Y N 1.327 121.627 120.300 0.000 0.000 2.207 135 Y HA -0.150 4.400 4.550 -0.000 0.000 0.287 135 Y C 2.511 178.412 175.900 0.002 0.000 1.156 135 Y CA 1.520 59.624 58.100 0.006 0.000 1.182 135 Y CB -1.208 37.270 38.460 0.030 0.000 0.979 135 Y HN 0.270 nan 8.280 nan 0.000 0.521 136 G N -0.269 108.620 108.800 0.150 0.000 2.553 136 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 136 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 136 G C 1.831 176.769 174.900 0.063 0.000 1.195 136 G CA 1.812 46.971 45.100 0.098 0.000 0.779 136 G HN 0.289 nan 8.290 nan 0.000 0.577 137 V N 1.033 120.968 119.914 0.036 0.000 2.295 137 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 137 V C 2.955 179.024 176.094 -0.043 0.000 1.049 137 V CA 1.636 63.936 62.300 0.000 0.000 1.024 137 V CB -0.534 31.282 31.823 -0.011 0.000 0.648 137 V HN 0.351 nan 8.190 nan 0.000 0.447 138 L N -0.504 120.639 121.223 -0.134 0.000 2.046 138 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 138 L C 2.761 179.559 176.870 -0.120 0.000 1.077 138 L CA 1.442 56.100 54.840 -0.302 0.000 0.747 138 L CB -0.754 40.813 42.059 -0.820 0.000 0.896 138 L HN 0.327 nan 8.230 nan 0.000 0.432 139 E N -0.352 119.870 120.200 0.036 0.000 2.118 139 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 139 E C 2.366 179.032 176.600 0.110 0.000 0.992 139 E CA 1.635 58.127 56.400 0.152 0.000 0.804 139 E CB -0.101 29.692 29.700 0.156 0.000 0.741 139 E HN 0.342 nan 8.360 nan 0.000 0.458 140 S N -0.378 115.362 115.700 0.066 0.000 2.406 140 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 140 S C 1.653 176.280 174.600 0.046 0.000 1.030 140 S CA 0.776 59.008 58.200 0.053 0.000 0.958 140 S CB 0.226 63.450 63.200 0.039 0.000 0.811 140 S HN 0.173 nan 8.310 nan 0.000 0.489 141 Q N -1.258 118.565 119.800 0.037 0.000 2.280 141 Q HA 0.261 4.601 4.340 -0.000 0.000 0.244 141 Q C -0.482 175.535 176.000 0.028 0.000 0.847 141 Q CA -0.326 55.489 55.803 0.020 0.000 0.945 141 Q CB 0.447 29.185 28.738 -0.001 0.000 1.115 141 Q HN 0.645 nan 8.270 nan 0.000 0.513 142 Y N 1.272 121.527 120.300 -0.074 0.000 2.497 142 Y HA 0.177 4.727 4.550 -0.000 0.000 0.334 142 Y C -0.404 175.501 175.900 0.008 0.000 1.199 142 Y CA 0.408 58.468 58.100 -0.068 0.000 1.425 142 Y CB 0.913 39.284 38.460 -0.147 0.000 1.291 142 Y HN -0.202 nan 8.280 nan 0.000 0.562 143 S N 4.335 119.562 115.700 -0.788 0.000 2.547 143 S HA 0.256 4.726 4.470 -0.000 0.000 0.281 143 S C 0.220 174.276 174.600 -0.906 0.000 1.118 143 S CA -0.763 57.073 58.200 -0.605 0.000 0.947 143 S CB 1.101 64.138 63.200 -0.271 0.000 1.053 143 S HN 0.872 nan 8.310 nan 0.000 0.482 144 E N 2.570 122.488 120.200 -0.471 0.000 2.265 144 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 144 E C 0.686 177.197 176.600 -0.148 0.000 0.996 144 E CA 0.879 57.164 56.400 -0.191 0.000 0.832 144 E CB 0.036 29.752 29.700 0.028 0.000 0.756 144 E HN 0.554 nan 8.360 nan 0.000 0.491 145 K N 0.141 120.446 120.400 -0.159 0.000 2.417 145 K HA 0.173 4.493 4.320 -0.000 0.000 0.196 145 K C 0.679 177.213 176.600 -0.110 0.000 1.023 145 K CA -0.156 56.070 56.287 -0.101 0.000 1.122 145 K CB 0.215 32.670 32.500 -0.074 0.000 0.850 145 K HN 0.058 nan 8.250 nan 0.000 0.521 146 M N 1.926 121.428 119.600 -0.164 0.000 2.252 146 M HA -0.031 4.449 4.480 -0.000 0.000 0.333 146 M C 0.854 177.105 176.300 -0.081 0.000 1.111 146 M CA 0.420 55.639 55.300 -0.135 0.000 1.140 146 M CB 0.579 33.067 32.600 -0.186 0.000 1.538 146 M HN 0.146 nan 8.290 nan 0.000 0.448 147 T N -0.858 113.660 114.554 -0.060 0.000 2.874 147 T HA 0.239 4.589 4.350 -0.000 0.000 0.281 147 T C 1.088 175.768 174.700 -0.033 0.000 0.994 147 T CA -1.138 60.938 62.100 -0.040 0.000 1.015 147 T CB 0.907 69.755 68.868 -0.033 0.000 1.028 147 T HN 0.431 nan 8.240 nan 0.000 0.523 148 V N 1.110 121.010 119.914 -0.023 0.000 2.453 148 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 148 V C 2.410 178.491 176.094 -0.023 0.000 1.068 148 V CA 2.363 64.652 62.300 -0.019 0.000 1.070 148 V CB -1.022 30.791 31.823 -0.016 0.000 0.664 148 V HN 0.989 nan 8.190 nan 0.000 0.461 149 D N -0.441 119.945 120.400 -0.024 0.000 2.123 149 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 149 D C 2.289 178.573 176.300 -0.027 0.000 0.976 149 D CA 1.218 55.204 54.000 -0.025 0.000 0.831 149 D CB -0.013 40.773 40.800 -0.023 0.000 0.974 149 D HN 0.713 nan 8.370 nan 0.000 0.469 150 E N -0.294 119.886 120.200 -0.032 0.000 2.106 150 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 150 E C 2.261 178.840 176.600 -0.035 0.000 0.984 150 E CA 1.069 57.447 56.400 -0.037 0.000 0.806 150 E CB -0.469 29.203 29.700 -0.048 0.000 0.750 150 E HN 0.260 nan 8.360 nan 0.000 0.458 151 G N 1.894 110.676 108.800 -0.030 0.000 2.440 151 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 151 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 151 G C 1.779 176.673 174.900 -0.011 0.000 1.154 151 G CA 1.063 46.157 45.100 -0.009 0.000 0.767 151 G HN 0.202 nan 8.290 nan 0.000 0.552 152 V N 1.230 121.132 119.914 -0.020 0.000 2.343 152 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 152 V C 2.571 178.649 176.094 -0.027 0.000 1.051 152 V CA 2.192 64.476 62.300 -0.026 0.000 1.036 152 V CB -0.358 31.447 31.823 -0.030 0.000 0.654 152 V HN 0.275 nan 8.190 nan 0.000 0.451 153 D N -0.297 120.087 120.400 -0.026 0.000 2.117 153 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 153 D C 1.962 178.247 176.300 -0.026 0.000 0.982 153 D CA 1.044 55.029 54.000 -0.025 0.000 0.828 153 D CB -0.287 40.498 40.800 -0.025 0.000 0.967 153 D HN 0.347 nan 8.370 nan 0.000 0.464 154 L N 1.115 122.322 121.223 -0.025 0.000 2.012 154 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 154 L C 2.384 179.233 176.870 -0.035 0.000 1.073 154 L CA 1.530 56.354 54.840 -0.027 0.000 0.748 154 L CB -0.701 41.349 42.059 -0.015 0.000 0.891 154 L HN 0.064 nan 8.230 nan 0.000 0.431 155 V N -2.659 117.234 119.914 -0.034 0.000 2.515 155 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 155 V C 2.404 178.475 176.094 -0.039 0.000 1.058 155 V CA 1.804 64.077 62.300 -0.045 0.000 1.064 155 V CB -0.903 30.895 31.823 -0.042 0.000 0.675 155 V HN 0.446 nan 8.190 nan 0.000 0.461 156 I N -0.003 120.548 120.570 -0.032 0.000 2.202 156 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 156 I C 3.102 179.203 176.117 -0.027 0.000 1.091 156 I CA 1.798 63.081 61.300 -0.029 0.000 1.368 156 I CB -0.418 37.566 38.000 -0.027 0.000 1.058 156 I HN 0.194 nan 8.210 nan 0.000 0.410 157 R N 0.676 121.160 120.500 -0.026 0.000 2.094 157 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 157 R C 2.416 178.703 176.300 -0.021 0.000 1.137 157 R CA 1.858 57.944 56.100 -0.023 0.000 0.943 157 R CB -0.616 29.671 30.300 -0.022 0.000 0.850 157 R HN 0.403 nan 8.270 nan 0.000 0.433 158 A N 1.021 123.823 122.820 -0.030 0.000 1.877 158 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 158 A C 2.153 179.729 177.584 -0.013 0.000 1.186 158 A CA 1.283 53.303 52.037 -0.029 0.000 0.620 158 A CB -0.447 18.512 19.000 -0.068 0.000 0.822 158 A HN 0.218 nan 8.150 nan 0.000 0.443 159 I N -0.413 120.144 120.570 -0.021 0.000 2.439 159 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 159 I C 2.483 178.590 176.117 -0.018 0.000 1.139 159 I CA 1.053 62.345 61.300 -0.013 0.000 1.438 159 I CB -0.200 37.789 38.000 -0.018 0.000 1.085 159 I HN 0.211 nan 8.210 nan 0.000 0.427 160 S N 0.965 116.651 115.700 -0.024 0.000 2.368 160 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 160 S C 2.329 176.902 174.600 -0.044 0.000 1.029 160 S CA 1.253 59.434 58.200 -0.031 0.000 0.988 160 S CB -0.271 62.913 63.200 -0.028 0.000 0.838 160 S HN 0.522 nan 8.310 nan 0.000 0.462 161 A N 1.779 124.580 122.820 -0.032 0.000 1.908 161 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 161 A C 2.363 179.886 177.584 -0.102 0.000 1.181 161 A CA 1.854 53.867 52.037 -0.040 0.000 0.627 161 A CB -1.166 17.840 19.000 0.009 0.000 0.818 161 A HN 0.522 nan 8.150 nan 0.000 0.445 162 A N -0.379 122.414 122.820 -0.044 0.000 1.933 162 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 162 A C 2.096 179.576 177.584 -0.173 0.000 1.175 162 A CA 1.924 53.916 52.037 -0.076 0.000 0.628 162 A CB -0.432 18.637 19.000 0.113 0.000 0.814 162 A HN 0.557 nan 8.150 nan 0.000 0.444 163 K N -0.684 119.656 120.400 -0.101 0.000 2.147 163 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 163 K C 2.195 178.716 176.600 -0.132 0.000 1.049 163 K CA 1.256 57.488 56.287 -0.092 0.000 0.936 163 K CB -0.082 32.387 32.500 -0.053 0.000 0.722 163 K HN 0.383 nan 8.250 nan 0.000 0.446 164 Q N 0.107 119.812 119.800 -0.158 0.000 2.224 164 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 164 Q C 1.506 177.365 176.000 -0.235 0.000 0.970 164 Q CA 1.244 56.951 55.803 -0.160 0.000 0.865 164 Q CB 0.250 28.910 28.738 -0.130 0.000 0.922 164 Q HN 0.184 nan 8.270 nan 0.000 0.445 165 R N -0.090 120.150 120.500 -0.433 0.000 2.446 165 R HA 0.140 4.480 4.340 -0.000 0.000 0.254 165 R C -0.339 175.618 176.300 -0.573 0.000 0.918 165 R CA 0.046 55.774 56.100 -0.620 0.000 1.069 165 R CB 0.666 30.296 30.300 -1.117 0.000 1.194 165 R HN 0.067 nan 8.270 nan 0.000 0.534 166 D N 0.323 120.489 120.400 -0.390 0.000 2.471 166 D HA 0.072 4.712 4.640 -0.000 0.000 0.245 166 D C 0.795 177.071 176.300 -0.041 0.000 1.116 166 D CA -0.232 53.705 54.000 -0.106 0.000 0.853 166 D CB 1.437 42.263 40.800 0.044 0.000 1.123 166 D HN -0.057 nan 8.370 nan 0.000 0.540 167 S N 2.306 118.003 115.700 -0.005 0.000 2.515 167 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 167 S C 1.642 176.257 174.600 0.025 0.000 0.987 167 S CA 0.462 58.663 58.200 0.003 0.000 0.936 167 S CB 0.045 63.251 63.200 0.010 0.000 0.766 167 S HN 0.416 nan 8.310 nan 0.000 0.528 168 A N 0.595 123.441 122.820 0.043 0.000 2.278 168 A HA 0.535 4.855 4.320 -0.000 0.000 0.212 168 A C 0.767 178.380 177.584 0.049 0.000 1.213 168 A CA -0.313 51.756 52.037 0.053 0.000 0.840 168 A CB -0.039 19.000 19.000 0.065 0.000 0.866 168 A HN 0.389 nan 8.150 nan 0.000 0.489 169 S N -0.957 114.764 115.700 0.035 0.000 2.503 169 S HA 0.776 5.246 4.470 -0.000 0.000 0.301 169 S C 0.103 174.709 174.600 0.009 0.000 1.087 169 S CA 0.025 58.241 58.200 0.027 0.000 1.042 169 S CB 1.818 65.034 63.200 0.026 0.000 1.043 169 S HN 0.994 nan 8.310 nan 0.000 0.489 170 G N 0.046 108.852 108.800 0.011 0.000 2.349 170 G HA2 0.639 4.599 3.960 -0.000 0.000 0.294 170 G HA3 0.639 4.599 3.960 -0.000 0.000 0.294 170 G C -0.313 174.591 174.900 0.007 0.000 1.380 170 G CA 0.348 45.450 45.100 0.003 0.000 0.811 170 G HN 1.435 nan 8.290 nan 0.000 0.519 171 G N -1.208 107.594 108.800 0.003 0.000 2.698 171 G HA2 0.323 4.283 3.960 -0.000 0.000 0.225 171 G HA3 0.323 4.283 3.960 -0.000 0.000 0.225 171 G C 0.077 174.975 174.900 -0.004 0.000 1.345 171 G CA 0.425 45.528 45.100 0.004 0.000 0.871 171 G HN 1.972 nan 8.290 nan 0.000 0.540 172 M N 0.110 119.707 119.600 -0.006 0.000 2.248 172 M HA 0.565 5.045 4.480 -0.000 0.000 0.337 172 M C 0.649 176.938 176.300 -0.017 0.000 1.121 172 M CA -0.277 55.015 55.300 -0.012 0.000 1.155 172 M CB 0.103 32.696 32.600 -0.013 0.000 1.514 172 M HN 0.432 nan 8.290 nan 0.000 0.452 173 I N 4.098 124.656 120.570 -0.021 0.000 2.342 173 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 173 I C -0.529 175.569 176.117 -0.032 0.000 1.010 173 I CA -0.546 60.738 61.300 -0.025 0.000 1.308 173 I CB 0.709 38.694 38.000 -0.025 0.000 1.400 173 I HN 0.515 nan 8.210 nan 0.000 0.488 174 D N 6.331 126.708 120.400 -0.039 0.000 2.193 174 D HA 0.477 5.117 4.640 -0.000 0.000 0.244 174 D C -0.538 175.732 176.300 -0.051 0.000 1.064 174 D CA -0.117 53.854 54.000 -0.049 0.000 0.845 174 D CB 2.440 43.201 40.800 -0.065 0.000 1.148 174 D HN 0.051 nan 8.370 nan 0.000 0.464 175 V N 0.909 120.788 119.914 -0.058 0.000 2.709 175 V HA 0.802 4.922 4.120 -0.000 0.000 0.308 175 V C -0.242 175.783 176.094 -0.115 0.000 1.062 175 V CA -0.883 61.373 62.300 -0.072 0.000 0.901 175 V CB 1.834 33.620 31.823 -0.062 0.000 1.003 175 V HN 0.692 nan 8.190 nan 0.000 0.425 176 A N 3.660 126.379 122.820 -0.167 0.000 2.365 176 A HA 0.939 5.259 4.320 -0.000 0.000 0.318 176 A C -1.115 176.294 177.584 -0.292 0.000 1.091 176 A CA -0.629 51.203 52.037 -0.342 0.000 0.763 176 A CB 1.963 20.572 19.000 -0.651 0.000 1.248 176 A HN 0.704 nan 8.150 nan 0.000 0.442 177 V N 2.727 122.459 119.914 -0.303 0.000 2.495 177 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 177 V C -0.574 175.415 176.094 -0.176 0.000 1.031 177 V CA -0.187 62.009 62.300 -0.173 0.000 0.871 177 V CB 1.410 33.175 31.823 -0.097 0.000 0.988 177 V HN 0.715 nan 8.190 nan 0.000 0.432 178 I N 4.698 125.225 120.570 -0.073 0.000 2.389 178 I HA 0.625 4.795 4.170 -0.000 0.000 0.288 178 I C 0.110 176.279 176.117 0.087 0.000 0.999 178 I CA -0.176 61.147 61.300 0.039 0.000 1.129 178 I CB 2.081 40.154 38.000 0.122 0.000 1.288 178 I HN 0.769 nan 8.210 nan 0.000 0.444 179 T N 1.080 115.714 114.554 0.133 0.000 2.906 179 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 179 T C 0.569 175.378 174.700 0.181 0.000 1.075 179 T CA -0.866 61.301 62.100 0.111 0.000 1.005 179 T CB 2.464 71.370 68.868 0.064 0.000 1.136 179 T HN 0.469 nan 8.240 nan 0.000 0.498 180 R N 0.743 121.271 120.500 0.048 0.000 2.096 180 R HA 0.045 4.385 4.340 -0.000 0.000 0.235 180 R C 2.276 178.647 176.300 0.118 0.000 1.127 180 R CA 1.758 57.829 56.100 -0.048 0.000 0.968 180 R CB -0.466 29.755 30.300 -0.133 0.000 0.861 180 R HN 0.769 nan 8.270 nan 0.000 0.440 181 K N -0.231 120.225 120.400 0.093 0.000 1.984 181 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 181 K C 0.666 177.341 176.600 0.125 0.000 1.046 181 K CA 1.936 58.278 56.287 0.092 0.000 0.934 181 K CB 0.050 32.582 32.500 0.053 0.000 0.717 181 K HN 0.239 nan 8.250 nan 0.000 0.438 182 D N -0.531 119.941 120.400 0.120 0.000 2.349 182 D HA 0.098 4.738 4.640 -0.000 0.000 0.214 182 D C 0.959 177.327 176.300 0.113 0.000 1.063 182 D CA 0.706 54.763 54.000 0.096 0.000 0.847 182 D CB 0.794 41.628 40.800 0.056 0.000 0.933 182 D HN 0.461 nan 8.370 nan 0.000 0.513 183 G N 1.611 110.539 108.800 0.214 0.000 2.569 183 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.259 183 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.259 183 G C -0.514 174.476 174.900 0.150 0.000 1.263 183 G CA -0.324 44.865 45.100 0.149 0.000 0.928 183 G HN 0.318 nan 8.290 nan 0.000 0.572 184 Y N 0.662 120.932 120.300 -0.049 0.000 2.436 184 Y HA 0.510 5.060 4.550 -0.000 0.000 0.343 184 Y C 0.347 176.240 175.900 -0.012 0.000 1.008 184 Y CA -0.292 57.803 58.100 -0.009 0.000 1.241 184 Y CB 0.797 39.240 38.460 -0.028 0.000 1.153 184 Y HN 0.542 nan 8.280 nan 0.000 0.521 185 V N 7.308 127.113 119.914 -0.182 0.000 2.409 185 V HA 0.210 4.330 4.120 -0.000 0.000 0.290 185 V C -0.383 175.572 176.094 -0.231 0.000 1.017 185 V CA -1.066 61.173 62.300 -0.100 0.000 0.841 185 V CB 1.389 33.180 31.823 -0.054 0.000 1.003 185 V HN 0.693 nan 8.190 nan 0.000 0.426 186 Q N 4.334 124.083 119.800 -0.086 0.000 2.296 186 Q HA 0.380 4.720 4.340 -0.000 0.000 0.263 186 Q C -0.521 175.449 176.000 -0.052 0.000 1.026 186 Q CA -0.334 55.425 55.803 -0.074 0.000 0.912 186 Q CB 0.764 29.532 28.738 0.051 0.000 1.198 186 Q HN 0.656 nan 8.270 nan 0.000 0.407 187 L N 6.443 127.623 121.223 -0.071 0.000 2.490 187 L HA 0.130 4.470 4.340 -0.000 0.000 0.274 187 L C -1.904 174.948 176.870 -0.031 0.000 1.201 187 L CA -1.665 53.146 54.840 -0.048 0.000 0.869 187 L CB -0.232 41.796 42.059 -0.052 0.000 1.123 187 L HN 0.481 nan 8.230 nan 0.000 0.484 188 P HA -0.020 nan 4.420 nan 0.000 0.268 188 P C 0.754 178.043 177.300 -0.019 0.000 1.205 188 P CA -0.146 62.944 63.100 -0.016 0.000 0.771 188 P CB 0.745 32.438 31.700 -0.012 0.000 0.858 189 T N 0.290 114.834 114.554 -0.017 0.000 2.915 189 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 189 T C 1.292 175.983 174.700 -0.015 0.000 1.071 189 T CA 1.769 63.858 62.100 -0.018 0.000 1.132 189 T CB -0.774 68.084 68.868 -0.017 0.000 0.878 189 T HN 0.499 nan 8.240 nan 0.000 0.479 190 D N 0.542 120.934 120.400 -0.013 0.000 2.144 190 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 190 D C 2.115 178.407 176.300 -0.013 0.000 0.984 190 D CA 1.362 55.355 54.000 -0.011 0.000 0.834 190 D CB -0.936 39.859 40.800 -0.009 0.000 0.955 190 D HN 0.575 nan 8.370 nan 0.000 0.465 191 Q N -0.309 119.483 119.800 -0.015 0.000 2.084 191 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 191 Q C 2.147 178.136 176.000 -0.019 0.000 0.978 191 Q CA 1.064 56.858 55.803 -0.016 0.000 0.844 191 Q CB 0.025 28.753 28.738 -0.018 0.000 0.898 191 Q HN 0.274 nan 8.270 nan 0.000 0.426 192 I N 1.099 121.656 120.570 -0.021 0.000 2.179 192 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 192 I C 2.046 178.152 176.117 -0.019 0.000 1.088 192 I CA 1.523 62.809 61.300 -0.022 0.000 1.357 192 I CB -1.318 36.667 38.000 -0.025 0.000 1.051 192 I HN 0.300 nan 8.210 nan 0.000 0.409 193 E N 0.656 120.846 120.200 -0.017 0.000 2.077 193 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 193 E C 2.334 178.926 176.600 -0.014 0.000 0.989 193 E CA 1.759 58.150 56.400 -0.014 0.000 0.800 193 E CB -0.114 29.579 29.700 -0.012 0.000 0.746 193 E HN 0.456 nan 8.360 nan 0.000 0.452 194 S N 0.788 116.479 115.700 -0.013 0.000 2.368 194 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 194 S C 1.941 176.533 174.600 -0.014 0.000 1.030 194 S CA 1.042 59.234 58.200 -0.013 0.000 0.999 194 S CB -0.067 63.126 63.200 -0.012 0.000 0.844 194 S HN 0.141 nan 8.310 nan 0.000 0.459 195 R N 0.282 120.772 120.500 -0.016 0.000 2.081 195 R HA 0.058 4.398 4.340 -0.000 0.000 0.235 195 R C 2.387 178.677 176.300 -0.017 0.000 1.131 195 R CA 1.751 57.840 56.100 -0.017 0.000 0.960 195 R CB -0.630 29.658 30.300 -0.020 0.000 0.856 195 R HN 0.468 nan 8.270 nan 0.000 0.436 196 I N 0.532 121.091 120.570 -0.017 0.000 2.118 196 I HA -0.343 3.826 4.170 -0.000 0.000 0.241 196 I C 2.634 178.742 176.117 -0.015 0.000 1.070 196 I CA 1.517 62.806 61.300 -0.017 0.000 1.327 196 I CB -0.233 37.757 38.000 -0.017 0.000 1.034 196 I HN 0.158 nan 8.210 nan 0.000 0.405 197 R N 0.736 121.228 120.500 -0.014 0.000 2.082 197 R HA -0.251 4.089 4.340 -0.000 0.000 0.234 197 R C 2.395 178.688 176.300 -0.012 0.000 1.136 197 R CA 2.042 58.135 56.100 -0.012 0.000 0.935 197 R CB -0.435 29.859 30.300 -0.011 0.000 0.842 197 R HN 0.334 nan 8.270 nan 0.000 0.430 198 K N 1.089 121.482 120.400 -0.012 0.000 2.103 198 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 198 K C 1.814 178.407 176.600 -0.013 0.000 1.048 198 K CA 1.474 57.753 56.287 -0.012 0.000 0.930 198 K CB -0.127 32.366 32.500 -0.013 0.000 0.716 198 K HN 0.183 nan 8.250 nan 0.000 0.444 199 L N 0.103 121.317 121.223 -0.014 0.000 2.478 199 L HA 0.090 4.429 4.340 -0.000 0.000 0.223 199 L C 1.023 177.885 176.870 -0.013 0.000 1.140 199 L CA 0.637 55.468 54.840 -0.014 0.000 0.842 199 L CB -0.016 42.034 42.059 -0.016 0.000 0.953 199 L HN 0.610 nan 8.230 nan 0.000 0.452 200 G N 0.128 108.920 108.800 -0.013 0.000 2.204 200 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 200 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 200 G C -0.326 174.566 174.900 -0.013 0.000 1.062 200 G CA -0.378 44.715 45.100 -0.012 0.000 0.798 200 G HN 0.035 nan 8.290 nan 0.000 0.496 201 L N 0.325 121.540 121.223 -0.015 0.000 2.335 201 L HA 0.850 5.190 4.340 -0.000 0.000 0.268 201 L C 1.107 177.967 176.870 -0.017 0.000 1.016 201 L CA -1.257 53.573 54.840 -0.017 0.000 0.805 201 L CB 1.242 43.290 42.059 -0.019 0.000 1.311 201 L HN 0.372 nan 8.230 nan 0.000 0.456 202 I N -1.346 119.212 120.570 -0.019 0.000 3.850 202 I HA 0.765 4.935 4.170 -0.000 0.000 0.272 202 I C -0.507 175.599 176.117 -0.020 0.000 1.109 202 I CA -0.981 60.308 61.300 -0.018 0.000 1.282 202 I CB 1.450 39.440 38.000 -0.018 0.000 1.337 202 I HN 0.587 nan 8.210 nan 0.000 0.438 203 L N 0.000 121.212 121.223 -0.019 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 203 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502