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 1yar_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 0.000 174.749 174.700 0.081 0.000 1.109 1 T CA 0.000 62.144 62.100 0.074 0.000 1.349 1 T CB 0.000 68.912 68.868 0.073 0.000 0.612 2 T N 2.461 117.055 114.554 0.067 0.000 2.928 2 T HA 0.770 5.120 4.350 -0.000 0.000 0.296 2 T C -0.286 174.440 174.700 0.042 0.000 1.000 2 T CA -0.766 61.373 62.100 0.065 0.000 0.989 2 T CB 1.632 70.539 68.868 0.065 0.000 1.005 2 T HN 0.887 nan 8.240 nan 0.000 0.442 3 T N -0.318 114.260 114.554 0.039 0.000 2.906 3 T HA 0.871 5.221 4.350 -0.000 0.000 0.295 3 T C -1.087 173.613 174.700 0.000 0.000 1.075 3 T CA -0.861 61.254 62.100 0.025 0.000 1.005 3 T CB 2.008 70.903 68.868 0.045 0.000 1.136 3 T HN 0.555 nan 8.240 nan 0.000 0.498 4 V N 0.311 120.219 119.914 -0.011 0.000 3.012 4 V HA 0.883 5.003 4.120 -0.000 0.000 0.307 4 V C -0.530 175.557 176.094 -0.012 0.000 1.166 4 V CA 0.044 62.318 62.300 -0.044 0.000 0.974 4 V CB 1.981 33.750 31.823 -0.089 0.000 1.040 4 V HN 1.524 nan 8.190 nan 0.000 0.428 5 G N 5.594 114.392 108.800 -0.003 0.000 2.643 5 G HA2 0.731 4.691 3.960 -0.000 0.000 0.305 5 G HA3 0.731 4.691 3.960 -0.000 0.000 0.305 5 G C -1.175 173.742 174.900 0.027 0.000 1.387 5 G CA -0.432 44.683 45.100 0.026 0.000 0.982 5 G HN 1.357 nan 8.290 nan 0.000 0.501 6 I N -0.214 120.378 120.570 0.038 0.000 2.785 6 I HA 0.866 5.036 4.170 -0.000 0.000 0.302 6 I C -0.083 176.089 176.117 0.092 0.000 1.069 6 I CA -0.968 60.374 61.300 0.069 0.000 1.045 6 I CB 2.759 40.818 38.000 0.099 0.000 1.236 6 I HN 0.480 nan 8.210 nan 0.000 0.429 7 T N 3.257 117.879 114.554 0.114 0.000 2.895 7 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 7 T C -0.390 174.419 174.700 0.182 0.000 1.014 7 T CA -0.664 61.497 62.100 0.102 0.000 1.037 7 T CB 1.774 70.665 68.868 0.039 0.000 1.006 7 T HN 0.630 nan 8.240 nan 0.000 0.468 8 L N 1.072 122.354 121.223 0.098 0.000 2.230 8 L HA 0.540 4.880 4.340 -0.000 0.000 0.255 8 L C 1.759 178.643 176.870 0.023 0.000 1.039 8 L CA -1.386 53.495 54.840 0.068 0.000 0.846 8 L CB 1.413 43.492 42.059 0.033 0.000 1.419 8 L HN 0.654 nan 8.230 nan 0.000 0.435 9 K N 0.053 120.455 120.400 0.003 0.000 2.032 9 K HA -0.194 4.125 4.320 -0.000 0.000 0.218 9 K C 0.015 176.603 176.600 -0.021 0.000 1.054 9 K CA 2.112 58.392 56.287 -0.011 0.000 0.941 9 K CB 0.055 32.545 32.500 -0.016 0.000 0.720 9 K HN 0.510 nan 8.250 nan 0.000 0.449 10 D N -1.349 119.041 120.400 -0.017 0.000 2.720 10 D HA 0.277 4.917 4.640 -0.000 0.000 0.285 10 D C -1.101 175.192 176.300 -0.012 0.000 1.359 10 D CA 0.072 54.059 54.000 -0.022 0.000 0.818 10 D CB 1.234 42.022 40.800 -0.020 0.000 1.108 10 D HN 0.198 nan 8.370 nan 0.000 0.474 11 A N -0.171 122.647 122.820 -0.004 0.000 2.606 11 A HA 0.675 4.995 4.320 -0.000 0.000 0.293 11 A C -1.241 176.355 177.584 0.020 0.000 1.082 11 A CA -0.557 51.486 52.037 0.010 0.000 0.685 11 A CB 1.797 20.801 19.000 0.007 0.000 1.284 11 A HN -0.053 nan 8.150 nan 0.000 0.408 12 V N 1.358 121.290 119.914 0.029 0.000 2.604 12 V HA 0.565 4.685 4.120 -0.000 0.000 0.305 12 V C -0.738 175.365 176.094 0.016 0.000 1.043 12 V CA -0.234 62.090 62.300 0.040 0.000 0.888 12 V CB 1.583 33.448 31.823 0.070 0.000 0.995 12 V HN 0.696 nan 8.190 nan 0.000 0.429 13 I N 5.182 125.762 120.570 0.016 0.000 2.436 13 I HA 0.570 4.740 4.170 -0.000 0.000 0.289 13 I C -0.394 175.722 176.117 -0.002 0.000 1.010 13 I CA -0.273 61.019 61.300 -0.013 0.000 1.098 13 I CB 1.850 39.845 38.000 -0.009 0.000 1.266 13 I HN 0.425 nan 8.210 nan 0.000 0.434 14 M N 5.287 124.875 119.600 -0.020 0.000 2.530 14 M HA 0.854 5.334 4.480 -0.000 0.000 0.307 14 M C -0.782 175.507 176.300 -0.019 0.000 1.161 14 M CA -0.583 54.718 55.300 0.003 0.000 0.903 14 M CB 2.594 35.221 32.600 0.045 0.000 1.711 14 M HN 0.661 nan 8.290 nan 0.000 0.451 15 A N 1.096 123.908 122.820 -0.012 0.000 2.594 15 A HA 0.949 5.269 4.320 -0.000 0.000 0.295 15 A C -0.743 176.833 177.584 -0.013 0.000 1.071 15 A CA -0.571 51.453 52.037 -0.022 0.000 0.685 15 A CB 1.883 20.865 19.000 -0.030 0.000 1.285 15 A HN 0.852 nan 8.150 nan 0.000 0.405 16 T N -1.493 113.050 114.554 -0.019 0.000 2.787 16 T HA 0.762 5.112 4.350 -0.000 0.000 0.297 16 T C -0.343 174.349 174.700 -0.013 0.000 1.221 16 T CA -0.231 61.863 62.100 -0.010 0.000 1.006 16 T CB 1.495 70.356 68.868 -0.013 0.000 1.328 16 T HN 1.029 nan 8.240 nan 0.000 0.509 17 E N 0.687 120.887 120.200 -0.000 0.000 2.819 17 E HA 0.661 5.011 4.350 -0.000 0.000 0.241 17 E C 0.308 176.910 176.600 0.002 0.000 0.987 17 E CA -1.008 55.392 56.400 0.000 0.000 1.024 17 E CB 0.672 30.377 29.700 0.008 0.000 1.448 17 E HN 0.659 nan 8.360 nan 0.000 0.484 18 R N -1.292 119.215 120.500 0.012 0.000 2.538 18 R HA 0.264 4.604 4.340 -0.000 0.000 0.372 18 R C -0.039 176.286 176.300 0.041 0.000 0.950 18 R CA -0.405 55.704 56.100 0.016 0.000 1.168 18 R CB 0.655 30.959 30.300 0.007 0.000 1.542 18 R HN 0.303 nan 8.270 nan 0.000 0.536 19 R N 1.630 122.157 120.500 0.046 0.000 2.389 19 R HA 0.256 4.596 4.340 -0.000 0.000 0.295 19 R C -0.791 175.555 176.300 0.077 0.000 1.075 19 R CA 0.033 56.169 56.100 0.061 0.000 1.005 19 R CB 0.861 31.191 30.300 0.051 0.000 0.987 19 R HN -0.179 nan 8.270 nan 0.000 0.452 20 V N 4.633 124.608 119.914 0.101 0.000 2.407 20 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 20 V C -0.060 176.081 176.094 0.078 0.000 1.018 20 V CA -0.703 61.664 62.300 0.112 0.000 0.842 20 V CB 1.580 33.518 31.823 0.192 0.000 0.996 20 V HN 1.012 nan 8.190 nan 0.000 0.426 21 T N 2.079 116.672 114.554 0.066 0.000 2.932 21 T HA 0.778 5.128 4.350 -0.000 0.000 0.289 21 T C -0.471 174.253 174.700 0.041 0.000 1.039 21 T CA -0.759 61.376 62.100 0.057 0.000 1.024 21 T CB 2.143 71.057 68.868 0.078 0.000 1.090 21 T HN 0.558 nan 8.240 nan 0.000 0.496 22 M N 2.377 122.002 119.600 0.041 0.000 2.046 22 M HA 0.416 4.896 4.480 -0.000 0.000 0.309 22 M C 0.015 176.381 176.300 0.110 0.000 0.935 22 M CA -0.082 55.245 55.300 0.045 0.000 0.915 22 M CB 0.432 33.018 32.600 -0.023 0.000 1.474 22 M HN 1.101 nan 8.290 nan 0.000 0.415 23 E N 2.546 122.799 120.200 0.087 0.000 3.213 23 E HA -0.369 3.981 4.350 -0.000 0.000 0.374 23 E C 0.153 176.812 176.600 0.098 0.000 1.500 23 E CA 2.988 59.440 56.400 0.087 0.000 1.497 23 E CB -0.613 29.140 29.700 0.088 0.000 1.692 23 E HN 1.014 nan 8.360 nan 0.000 0.494 24 N N 0.029 118.788 118.700 0.099 0.000 2.461 24 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 24 N C 0.535 176.122 175.510 0.129 0.000 1.134 24 N CA 0.324 53.422 53.050 0.081 0.000 0.878 24 N CB 0.001 38.507 38.487 0.032 0.000 0.972 24 N HN 0.197 nan 8.380 nan 0.000 0.456 25 F N 1.714 121.661 119.950 -0.004 0.000 2.421 25 F HA 0.350 4.877 4.527 -0.000 0.000 0.358 25 F C -0.175 175.610 175.800 -0.025 0.000 1.115 25 F CA -1.348 56.641 58.000 -0.017 0.000 1.160 25 F CB 0.555 39.543 39.000 -0.020 0.000 1.123 25 F HN -0.068 nan 8.300 nan 0.000 0.508 26 I N 8.335 129.150 120.570 0.407 0.000 2.311 26 I HA 0.002 4.172 4.170 -0.000 0.000 0.297 26 I C 0.755 176.928 176.117 0.093 0.000 1.131 26 I CA 0.224 61.633 61.300 0.181 0.000 1.289 26 I CB 0.852 38.924 38.000 0.119 0.000 1.446 26 I HN 0.836 nan 8.210 nan 0.000 0.524 27 M N 4.130 123.628 119.600 -0.170 0.000 2.287 27 M HA 0.046 4.526 4.480 -0.000 0.000 0.266 27 M C 0.232 176.113 176.300 -0.698 0.000 1.079 27 M CA 1.190 56.158 55.300 -0.553 0.000 1.146 27 M CB 0.131 32.281 32.600 -0.750 0.000 1.374 27 M HN 0.459 nan 8.290 nan 0.000 0.435 28 H N -0.362 118.700 119.070 -0.013 0.000 2.759 28 H HA 0.304 4.860 4.556 -0.000 0.000 0.354 28 H C -0.247 175.092 175.328 0.017 0.000 1.074 28 H CA -0.443 55.606 56.048 0.002 0.000 1.226 28 H CB 1.233 30.992 29.762 -0.004 0.000 1.648 28 H HN 0.070 nan 8.280 nan 0.000 0.529 29 K N 0.945 121.419 120.400 0.124 0.000 2.361 29 K HA 0.099 4.419 4.320 -0.000 0.000 0.196 29 K C 0.357 176.998 176.600 0.068 0.000 1.039 29 K CA 0.359 56.693 56.287 0.078 0.000 1.001 29 K CB 0.694 33.226 32.500 0.054 0.000 0.795 29 K HN 0.338 nan 8.250 nan 0.000 0.495 30 N N 1.257 120.005 118.700 0.080 0.000 2.642 30 N HA 0.097 4.837 4.740 -0.000 0.000 0.308 30 N C -0.629 174.894 175.510 0.022 0.000 1.914 30 N CA -0.046 53.028 53.050 0.040 0.000 0.893 30 N CB 1.472 39.976 38.487 0.029 0.000 1.322 30 N HN 0.093 nan 8.380 nan 0.000 0.490 31 G N 0.541 109.359 108.800 0.030 0.000 2.539 31 G HA2 0.161 4.121 3.960 -0.000 0.000 0.258 31 G HA3 0.161 4.121 3.960 -0.000 0.000 0.258 31 G C -0.153 174.737 174.900 -0.017 0.000 1.202 31 G CA -0.172 44.931 45.100 0.004 0.000 0.851 31 G HN 0.160 nan 8.290 nan 0.000 0.556 32 K N 0.200 120.585 120.400 -0.025 0.000 2.206 32 K HA 0.419 4.739 4.320 -0.000 0.000 0.264 32 K C 0.212 176.718 176.600 -0.156 0.000 0.967 32 K CA -0.615 55.588 56.287 -0.141 0.000 0.844 32 K CB 0.866 33.259 32.500 -0.179 0.000 1.099 32 K HN 0.425 nan 8.250 nan 0.000 0.441 33 K N 3.210 123.457 120.400 -0.255 0.000 2.517 33 K HA 0.146 4.466 4.320 -0.000 0.000 0.210 33 K C -0.751 175.747 176.600 -0.170 0.000 1.166 33 K CA -0.305 55.933 56.287 -0.082 0.000 1.030 33 K CB 0.666 33.170 32.500 0.006 0.000 0.974 33 K HN 0.320 nan 8.250 nan 0.000 0.585 34 L N 0.644 121.569 121.223 -0.498 0.000 2.381 34 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 34 L C -1.708 174.824 176.870 -0.563 0.000 0.988 34 L CA -0.497 54.167 54.840 -0.293 0.000 0.824 34 L CB 0.907 42.901 42.059 -0.107 0.000 1.263 34 L HN -0.144 nan 8.230 nan 0.000 0.410 35 F N 2.517 122.510 119.950 0.073 0.000 2.569 35 F HA 0.459 4.986 4.527 -0.000 0.000 0.312 35 F C -0.101 175.621 175.800 -0.131 0.000 1.109 35 F CA -0.498 57.494 58.000 -0.013 0.000 0.919 35 F CB 1.978 40.956 39.000 -0.036 0.000 1.211 35 F HN 0.491 nan 8.300 nan 0.000 0.446 36 Q N 3.724 123.384 119.800 -0.233 0.000 2.296 36 Q HA 0.364 4.704 4.340 -0.000 0.000 0.262 36 Q C 0.469 176.322 176.000 -0.245 0.000 0.981 36 Q CA -0.007 55.391 55.803 -0.674 0.000 0.905 36 Q CB 0.819 28.916 28.738 -1.068 0.000 1.186 36 Q HN 0.871 nan 8.270 nan 0.000 0.399 37 I N -0.471 119.996 120.570 -0.170 0.000 4.181 37 I HA 0.505 4.675 4.170 -0.000 0.000 0.331 37 I C -0.116 175.938 176.117 -0.105 0.000 1.312 37 I CA -0.250 60.987 61.300 -0.106 0.000 1.146 37 I CB 0.717 38.680 38.000 -0.060 0.000 1.074 37 I HN 0.379 nan 8.210 nan 0.000 0.402 38 D N -0.073 120.261 120.400 -0.110 0.000 2.692 38 D HA 0.256 4.896 4.640 -0.000 0.000 0.303 38 D C 0.723 176.957 176.300 -0.109 0.000 1.278 38 D CA -0.083 53.870 54.000 -0.077 0.000 0.852 38 D CB 1.929 42.720 40.800 -0.016 0.000 1.375 38 D HN -0.136 nan 8.370 nan 0.000 0.453 39 T N -0.104 114.378 114.554 -0.119 0.000 2.653 39 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 39 T C 0.766 175.177 174.700 -0.482 0.000 1.035 39 T CA 1.653 63.558 62.100 -0.325 0.000 1.154 39 T CB -0.326 68.314 68.868 -0.379 0.000 0.862 39 T HN 0.391 nan 8.240 nan 0.000 0.441 40 Y N 1.005 121.356 120.300 0.085 0.000 2.699 40 Y HA 0.419 4.969 4.550 -0.000 0.000 0.282 40 Y C 0.091 176.080 175.900 0.148 0.000 1.058 40 Y CA -0.747 57.432 58.100 0.132 0.000 1.194 40 Y CB 0.291 38.812 38.460 0.103 0.000 1.193 40 Y HN -0.026 nan 8.280 nan 0.000 0.562 41 T N -0.043 114.637 114.554 0.210 0.000 2.921 41 T HA 0.686 5.036 4.350 -0.000 0.000 0.297 41 T C 0.138 174.931 174.700 0.154 0.000 1.013 41 T CA -0.832 61.377 62.100 0.181 0.000 0.990 41 T CB 1.819 70.747 68.868 0.099 0.000 1.023 41 T HN 0.405 nan 8.240 nan 0.000 0.447 42 G N 1.577 110.522 108.800 0.241 0.000 2.498 42 G HA2 0.775 4.735 3.960 -0.000 0.000 0.312 42 G HA3 0.775 4.735 3.960 -0.000 0.000 0.312 42 G C -1.377 173.638 174.900 0.193 0.000 1.230 42 G CA -0.774 44.487 45.100 0.270 0.000 0.968 42 G HN 0.714 nan 8.290 nan 0.000 0.481 43 M N 1.287 121.005 119.600 0.197 0.000 2.446 43 M HA 0.565 5.045 4.480 -0.000 0.000 0.294 43 M C -0.297 176.135 176.300 0.220 0.000 1.158 43 M CA -0.590 54.818 55.300 0.180 0.000 0.899 43 M CB 2.452 35.134 32.600 0.138 0.000 1.687 43 M HN 0.699 nan 8.290 nan 0.000 0.455 44 T N 2.462 117.117 114.554 0.170 0.000 2.918 44 T HA 0.799 5.149 4.350 -0.000 0.000 0.286 44 T C -0.396 174.398 174.700 0.158 0.000 1.026 44 T CA -0.848 61.347 62.100 0.159 0.000 1.031 44 T CB 1.218 70.146 68.868 0.101 0.000 1.046 44 T HN 0.699 nan 8.240 nan 0.000 0.479 45 I N -0.532 120.142 120.570 0.173 0.000 2.569 45 I HA 0.928 5.098 4.170 -0.000 0.000 0.296 45 I C -0.540 175.645 176.117 0.113 0.000 1.028 45 I CA -1.460 59.927 61.300 0.144 0.000 1.082 45 I CB 1.728 39.837 38.000 0.181 0.000 1.264 45 I HN 0.984 nan 8.210 nan 0.000 0.429 46 A N 3.613 126.489 122.820 0.093 0.000 2.556 46 A HA 1.016 5.336 4.320 -0.000 0.000 0.294 46 A C 0.045 177.675 177.584 0.077 0.000 1.091 46 A CA -0.139 51.948 52.037 0.083 0.000 0.704 46 A CB 1.126 20.174 19.000 0.080 0.000 1.300 46 A HN 2.034 nan 8.150 nan 0.000 0.406 47 G N -0.890 107.953 108.800 0.072 0.000 2.445 47 G HA2 0.292 4.252 3.960 -0.000 0.000 0.212 47 G HA3 0.292 4.252 3.960 -0.000 0.000 0.212 47 G C -0.549 174.391 174.900 0.066 0.000 1.217 47 G CA -0.115 45.025 45.100 0.067 0.000 1.002 47 G HN 2.089 nan 8.290 nan 0.000 0.574 48 L N 1.193 122.455 121.223 0.065 0.000 2.433 48 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 48 L C 1.797 178.706 176.870 0.064 0.000 1.128 48 L CA 0.654 55.530 54.840 0.059 0.000 0.875 48 L CB 1.166 43.257 42.059 0.053 0.000 1.171 48 L HN 0.732 nan 8.230 nan 0.000 0.463 49 V N 5.404 125.354 119.914 0.059 0.000 2.295 49 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 49 V C 2.170 178.294 176.094 0.051 0.000 1.049 49 V CA 2.235 64.570 62.300 0.060 0.000 1.024 49 V CB -1.319 30.537 31.823 0.056 0.000 0.648 49 V HN 1.046 nan 8.190 nan 0.000 0.447 50 G N -0.444 108.383 108.800 0.045 0.000 2.440 50 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 50 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 50 G C 1.249 176.187 174.900 0.063 0.000 1.154 50 G CA 1.112 46.236 45.100 0.040 0.000 0.767 50 G HN 0.503 nan 8.290 nan 0.000 0.552 51 D N 0.962 121.418 120.400 0.093 0.000 2.097 51 D HA -0.025 4.615 4.640 -0.000 0.000 0.195 51 D C 2.856 179.233 176.300 0.128 0.000 0.989 51 D CA 1.303 55.415 54.000 0.187 0.000 0.827 51 D CB -0.564 40.369 40.800 0.221 0.000 0.966 51 D HN 0.291 nan 8.370 nan 0.000 0.456 52 A N 0.774 123.637 122.820 0.072 0.000 1.902 52 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 52 A C 2.122 179.681 177.584 -0.042 0.000 1.181 52 A CA 1.562 53.611 52.037 0.019 0.000 0.623 52 A CB -0.660 18.372 19.000 0.053 0.000 0.818 52 A HN 0.236 nan 8.150 nan 0.000 0.443 53 Q N -0.613 119.168 119.800 -0.032 0.000 2.124 53 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 53 Q C 2.132 178.070 176.000 -0.103 0.000 0.977 53 Q CA 1.465 57.207 55.803 -0.102 0.000 0.850 53 Q CB -0.352 28.356 28.738 -0.050 0.000 0.901 53 Q HN 0.484 nan 8.270 nan 0.000 0.429 54 V N 1.234 121.129 119.914 -0.030 0.000 2.287 54 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 54 V C 2.166 178.231 176.094 -0.049 0.000 1.053 54 V CA 1.638 63.936 62.300 -0.003 0.000 1.027 54 V CB -0.456 31.421 31.823 0.090 0.000 0.646 54 V HN 0.357 nan 8.190 nan 0.000 0.447 55 L N -0.727 120.422 121.223 -0.123 0.000 2.093 55 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 55 L C 2.426 179.228 176.870 -0.113 0.000 1.085 55 L CA 0.974 55.705 54.840 -0.181 0.000 0.755 55 L CB -0.604 41.284 42.059 -0.285 0.000 0.904 55 L HN 0.201 nan 8.230 nan 0.000 0.435 56 V N -0.229 119.571 119.914 -0.190 0.000 2.343 56 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 56 V C 2.631 178.589 176.094 -0.227 0.000 1.051 56 V CA 1.684 63.807 62.300 -0.294 0.000 1.036 56 V CB -0.607 30.803 31.823 -0.687 0.000 0.654 56 V HN 0.406 nan 8.190 nan 0.000 0.451 57 R N -1.084 119.309 120.500 -0.179 0.000 2.083 57 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 57 R C 2.350 178.607 176.300 -0.072 0.000 1.137 57 R CA 2.251 58.281 56.100 -0.117 0.000 0.951 57 R CB -0.637 29.618 30.300 -0.074 0.000 0.851 57 R HN 0.640 nan 8.270 nan 0.000 0.434 58 Y N 1.186 121.413 120.300 -0.122 0.000 2.097 58 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 58 Y C 2.317 178.155 175.900 -0.104 0.000 1.152 58 Y CA 1.651 59.691 58.100 -0.101 0.000 1.136 58 Y CB -0.088 38.307 38.460 -0.108 0.000 0.975 58 Y HN -0.075 nan 8.280 nan 0.000 0.498 59 M N 0.636 120.205 119.600 -0.052 0.000 2.117 59 M HA -0.222 4.257 4.480 -0.000 0.000 0.262 59 M C 2.007 178.185 176.300 -0.202 0.000 1.065 59 M CA 1.734 56.956 55.300 -0.131 0.000 1.114 59 M CB -1.110 31.465 32.600 -0.042 0.000 1.361 59 M HN 0.287 nan 8.290 nan 0.000 0.408 60 K N 0.050 120.345 120.400 -0.174 0.000 2.032 60 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 60 K C 2.126 178.621 176.600 -0.174 0.000 1.048 60 K CA 1.707 57.901 56.287 -0.155 0.000 0.927 60 K CB -0.314 32.104 32.500 -0.137 0.000 0.712 60 K HN 0.322 nan 8.250 nan 0.000 0.441 61 A N 1.408 124.095 122.820 -0.221 0.000 1.858 61 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 61 A C 2.119 179.543 177.584 -0.265 0.000 1.190 61 A CA 1.884 53.788 52.037 -0.222 0.000 0.617 61 A CB -0.479 18.384 19.000 -0.228 0.000 0.827 61 A HN 0.309 nan 8.150 nan 0.000 0.443 62 E N 0.395 120.318 120.200 -0.461 0.000 2.072 62 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 62 E C 1.838 178.340 176.600 -0.164 0.000 0.985 62 E CA 1.277 57.437 56.400 -0.401 0.000 0.801 62 E CB -0.439 28.835 29.700 -0.709 0.000 0.750 62 E HN 0.575 nan 8.360 nan 0.000 0.452 63 L N 0.340 121.465 121.223 -0.162 0.000 2.093 63 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 63 L C 2.668 179.534 176.870 -0.006 0.000 1.085 63 L CA 1.605 56.399 54.840 -0.076 0.000 0.755 63 L CB -0.556 41.444 42.059 -0.097 0.000 0.904 63 L HN 0.309 nan 8.230 nan 0.000 0.435 64 E N 0.715 120.886 120.200 -0.049 0.000 2.047 64 E HA -0.264 4.086 4.350 -0.000 0.000 0.191 64 E C 2.254 178.850 176.600 -0.007 0.000 0.987 64 E CA 1.087 57.469 56.400 -0.030 0.000 0.799 64 E CB 0.012 29.679 29.700 -0.056 0.000 0.752 64 E HN 0.260 nan 8.360 nan 0.000 0.449 65 L N 0.471 121.681 121.223 -0.022 0.000 2.012 65 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 65 L C 2.279 179.165 176.870 0.027 0.000 1.073 65 L CA 1.957 56.790 54.840 -0.011 0.000 0.748 65 L CB -0.910 41.130 42.059 -0.031 0.000 0.891 65 L HN 0.276 nan 8.230 nan 0.000 0.431 66 Y N 0.319 120.581 120.300 -0.063 0.000 2.145 66 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 66 Y C 2.915 178.798 175.900 -0.028 0.000 1.145 66 Y CA 2.241 60.315 58.100 -0.042 0.000 1.148 66 Y CB -0.270 38.163 38.460 -0.045 0.000 0.981 66 Y HN 0.225 nan 8.280 nan 0.000 0.507 67 R N 0.106 120.727 120.500 0.202 0.000 2.103 67 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 67 R C 2.135 178.441 176.300 0.010 0.000 1.142 67 R CA 2.113 58.281 56.100 0.113 0.000 0.960 67 R CB -0.507 29.847 30.300 0.091 0.000 0.858 67 R HN 0.472 nan 8.270 nan 0.000 0.439 68 L N 0.033 121.250 121.223 -0.011 0.000 2.156 68 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 68 L C 2.509 179.341 176.870 -0.064 0.000 1.095 68 L CA 1.299 56.120 54.840 -0.032 0.000 0.770 68 L CB -0.327 41.716 42.059 -0.027 0.000 0.914 68 L HN 0.341 nan 8.230 nan 0.000 0.439 69 Q N -0.456 119.278 119.800 -0.109 0.000 2.096 69 Q HA -0.120 4.220 4.340 -0.000 0.000 0.197 69 Q C 2.140 178.023 176.000 -0.195 0.000 0.964 69 Q CA 1.083 56.794 55.803 -0.152 0.000 0.838 69 Q CB 0.121 28.742 28.738 -0.196 0.000 0.906 69 Q HN 0.232 nan 8.270 nan 0.000 0.444 70 R N -0.220 120.112 120.500 -0.279 0.000 2.254 70 R HA 0.153 4.492 4.340 -0.000 0.000 0.195 70 R C 0.041 176.277 176.300 -0.107 0.000 0.957 70 R CA 0.140 56.084 56.100 -0.261 0.000 1.024 70 R CB 0.462 30.490 30.300 -0.454 0.000 0.952 70 R HN 0.081 nan 8.270 nan 0.000 0.484 71 R N -0.981 119.480 120.500 -0.066 0.000 3.953 71 R HA -0.131 4.209 4.340 -0.000 0.000 0.340 71 R C -0.457 175.855 176.300 0.021 0.000 1.195 71 R CA 1.183 57.274 56.100 -0.015 0.000 0.929 71 R CB -3.084 27.207 30.300 -0.016 0.000 1.402 71 R HN 0.292 nan 8.270 nan 0.000 0.540 72 V N -3.880 116.060 119.914 0.045 0.000 3.147 72 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 72 V C 0.180 176.376 176.094 0.170 0.000 1.209 72 V CA -1.438 60.920 62.300 0.097 0.000 1.023 72 V CB 2.431 34.308 31.823 0.090 0.000 1.059 72 V HN 0.102 nan 8.190 nan 0.000 0.435 73 N N 1.974 120.776 118.700 0.170 0.000 2.492 73 N HA 0.355 5.095 4.740 -0.000 0.000 0.260 73 N C -0.043 175.570 175.510 0.171 0.000 1.215 73 N CA -0.143 53.014 53.050 0.180 0.000 0.923 73 N CB 0.611 39.210 38.487 0.187 0.000 1.092 73 N HN 0.928 nan 8.380 nan 0.000 0.448 74 M N 2.901 122.536 119.600 0.057 0.000 2.284 74 M HA 0.083 4.563 4.480 -0.000 0.000 0.351 74 M C -2.153 174.086 176.300 -0.101 0.000 1.443 74 M CA -0.990 54.168 55.300 -0.237 0.000 1.031 74 M CB 0.459 32.694 32.600 -0.609 0.000 1.893 74 M HN 0.324 nan 8.290 nan 0.000 0.456 75 P HA -0.091 nan 4.420 nan 0.000 0.265 75 P C 0.568 177.804 177.300 -0.107 0.000 1.187 75 P CA -0.201 62.870 63.100 -0.048 0.000 0.766 75 P CB 0.317 31.987 31.700 -0.050 0.000 0.820 76 I N 2.193 122.731 120.570 -0.053 0.000 2.208 76 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 76 I C 2.017 177.923 176.117 -0.352 0.000 1.097 76 I CA 1.704 62.961 61.300 -0.071 0.000 1.363 76 I CB -1.395 36.709 38.000 0.174 0.000 1.051 76 I HN 0.558 nan 8.210 nan 0.000 0.413 77 E N 0.931 120.881 120.200 -0.417 0.000 2.153 77 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 77 E C 2.295 178.604 176.600 -0.485 0.000 0.988 77 E CA 1.218 57.219 56.400 -0.665 0.000 0.811 77 E CB 0.093 29.626 29.700 -0.278 0.000 0.746 77 E HN 0.460 nan 8.360 nan 0.000 0.466 78 A N 0.262 122.896 122.820 -0.310 0.000 1.930 78 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 78 A C 2.350 179.764 177.584 -0.283 0.000 1.175 78 A CA 1.234 53.117 52.037 -0.258 0.000 0.627 78 A CB -0.535 18.328 19.000 -0.228 0.000 0.815 78 A HN 0.206 nan 8.150 nan 0.000 0.443 79 V N -0.011 119.724 119.914 -0.297 0.000 2.287 79 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 79 V C 3.052 178.994 176.094 -0.253 0.000 1.053 79 V CA 2.102 64.256 62.300 -0.244 0.000 1.027 79 V CB -1.325 30.386 31.823 -0.186 0.000 0.646 79 V HN 0.611 nan 8.190 nan 0.000 0.447 80 A N -0.434 122.141 122.820 -0.409 0.000 1.898 80 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 80 A C 2.396 179.815 177.584 -0.275 0.000 1.181 80 A CA 2.422 54.213 52.037 -0.411 0.000 0.620 80 A CB -0.954 17.512 19.000 -0.888 0.000 0.819 80 A HN 0.507 nan 8.150 nan 0.000 0.442 81 T N 0.161 114.546 114.554 -0.282 0.000 2.746 81 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 81 T C 1.844 176.471 174.700 -0.123 0.000 1.039 81 T CA 1.490 63.488 62.100 -0.171 0.000 1.142 81 T CB -0.394 68.380 68.868 -0.155 0.000 0.866 81 T HN 0.322 nan 8.240 nan 0.000 0.444 82 L N 1.053 122.200 121.223 -0.127 0.000 1.989 82 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 82 L C 2.208 179.031 176.870 -0.077 0.000 1.071 82 L CA 1.666 56.459 54.840 -0.079 0.000 0.749 82 L CB -0.844 41.177 42.059 -0.063 0.000 0.890 82 L HN 0.240 nan 8.230 nan 0.000 0.431 83 L N -1.170 119.997 121.223 -0.093 0.000 2.042 83 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 83 L C 2.500 179.316 176.870 -0.091 0.000 1.076 83 L CA 1.418 56.197 54.840 -0.102 0.000 0.749 83 L CB -0.584 41.418 42.059 -0.095 0.000 0.893 83 L HN 0.287 nan 8.230 nan 0.000 0.432 84 S N -0.071 115.580 115.700 -0.081 0.000 2.351 84 S HA -0.196 4.274 4.470 -0.000 0.000 0.220 84 S C 1.730 176.298 174.600 -0.053 0.000 1.035 84 S CA 1.549 59.714 58.200 -0.059 0.000 1.031 84 S CB -0.435 62.731 63.200 -0.056 0.000 0.928 84 S HN 0.457 nan 8.310 nan 0.000 0.433 85 N N 1.290 119.956 118.700 -0.056 0.000 2.061 85 N HA -0.076 4.664 4.740 -0.000 0.000 0.193 85 N C 1.731 177.213 175.510 -0.047 0.000 1.030 85 N CA 1.375 54.398 53.050 -0.045 0.000 0.856 85 N CB -0.437 38.026 38.487 -0.040 0.000 1.023 85 N HN 0.418 nan 8.380 nan 0.000 0.424 86 M N -0.110 119.447 119.600 -0.072 0.000 2.117 86 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 86 M C 1.641 177.933 176.300 -0.013 0.000 1.065 86 M CA 1.155 56.404 55.300 -0.085 0.000 1.114 86 M CB -0.119 32.359 32.600 -0.203 0.000 1.361 86 M HN 0.024 nan 8.290 nan 0.000 0.408 87 L N 0.078 121.289 121.223 -0.020 0.000 2.095 87 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 87 L C 2.175 179.055 176.870 0.016 0.000 1.080 87 L CA 1.536 56.408 54.840 0.054 0.000 0.759 87 L CB -1.250 40.820 42.059 0.018 0.000 0.914 87 L HN 0.406 nan 8.230 nan 0.000 0.439 88 N N -0.271 118.414 118.700 -0.024 0.000 2.166 88 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 88 N C 1.769 177.245 175.510 -0.057 0.000 1.019 88 N CA 1.093 54.110 53.050 -0.055 0.000 0.856 88 N CB 0.156 38.612 38.487 -0.052 0.000 0.993 88 N HN 0.476 nan 8.380 nan 0.000 0.426 89 Q N 0.009 119.792 119.800 -0.028 0.000 2.181 89 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 89 Q C 1.481 177.472 176.000 -0.014 0.000 0.980 89 Q CA 1.444 57.237 55.803 -0.016 0.000 0.862 89 Q CB 0.147 28.880 28.738 -0.009 0.000 0.905 89 Q HN 0.389 nan 8.270 nan 0.000 0.429 90 V N -1.609 118.296 119.914 -0.014 0.000 3.099 90 V HA 0.127 4.247 4.120 -0.000 0.000 0.356 90 V C 1.240 177.290 176.094 -0.074 0.000 1.364 90 V CA 0.023 62.301 62.300 -0.036 0.000 1.229 90 V CB -0.212 31.570 31.823 -0.069 0.000 1.227 90 V HN 0.234 nan 8.190 nan 0.000 0.493 91 K N -0.170 120.146 120.400 -0.140 0.000 2.281 91 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 91 K C 1.471 177.900 176.600 -0.286 0.000 1.046 91 K CA 2.028 58.167 56.287 -0.246 0.000 0.938 91 K CB -0.638 31.643 32.500 -0.366 0.000 0.737 91 K HN 0.552 nan 8.250 nan 0.000 0.458 92 Y N 0.086 120.372 120.300 -0.024 0.000 2.523 92 Y HA 0.207 4.757 4.550 -0.000 0.000 0.279 92 Y C 0.828 176.703 175.900 -0.043 0.000 1.139 92 Y CA -0.275 57.808 58.100 -0.027 0.000 1.296 92 Y CB 0.538 38.985 38.460 -0.022 0.000 1.045 92 Y HN 0.021 nan 8.280 nan 0.000 0.538 93 M N 1.542 121.163 119.600 0.034 0.000 3.053 93 M HA 0.280 4.760 4.480 -0.000 0.000 0.293 93 M C -2.978 173.242 176.300 -0.132 0.000 1.470 93 M CA -1.448 53.829 55.300 -0.039 0.000 0.582 93 M CB 0.501 33.071 32.600 -0.051 0.000 1.435 93 M HN -0.138 nan 8.290 nan 0.000 0.451 94 P HA 0.247 nan 4.420 nan 0.000 0.276 94 P C -1.040 176.142 177.300 -0.196 0.000 1.252 94 P CA -0.183 62.845 63.100 -0.120 0.000 0.802 94 P CB 0.648 32.322 31.700 -0.042 0.000 1.035 95 Y N 0.292 120.572 120.300 -0.034 0.000 2.393 95 Y HA 0.182 4.732 4.550 -0.000 0.000 0.338 95 Y C 1.546 177.436 175.900 -0.016 0.000 1.029 95 Y CA -0.030 58.054 58.100 -0.027 0.000 1.239 95 Y CB 0.247 38.685 38.460 -0.037 0.000 1.170 95 Y HN 0.060 nan 8.280 nan 0.000 0.515 96 M N 6.133 125.802 119.600 0.114 0.000 3.690 96 M HA 0.241 4.721 4.480 -0.000 0.000 0.209 96 M C -0.790 175.558 176.300 0.079 0.000 1.403 96 M CA -0.293 55.050 55.300 0.071 0.000 1.621 96 M CB -0.734 31.892 32.600 0.042 0.000 1.056 96 M HN 0.449 nan 8.290 nan 0.000 0.593 97 V N -1.695 118.271 119.914 0.087 0.000 3.102 97 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 97 V C -1.058 175.072 176.094 0.060 0.000 1.135 97 V CA -0.878 61.466 62.300 0.074 0.000 1.022 97 V CB 2.391 34.257 31.823 0.072 0.000 1.056 97 V HN 0.500 nan 8.190 nan 0.000 0.436 98 Q N 1.759 121.595 119.800 0.061 0.000 2.337 98 Q HA 0.758 5.098 4.340 -0.000 0.000 0.270 98 Q C -1.575 174.464 176.000 0.065 0.000 1.043 98 Q CA -0.571 55.269 55.803 0.061 0.000 0.794 98 Q CB 2.582 31.361 28.738 0.068 0.000 1.281 98 Q HN 0.764 nan 8.270 nan 0.000 0.446 99 L N 2.898 124.158 121.223 0.062 0.000 2.354 99 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 99 L C -0.881 176.041 176.870 0.087 0.000 1.005 99 L CA -0.870 54.011 54.840 0.068 0.000 0.819 99 L CB 1.641 43.724 42.059 0.040 0.000 1.311 99 L HN 0.382 nan 8.230 nan 0.000 0.423 100 L N 2.885 124.168 121.223 0.100 0.000 2.322 100 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 100 L C -0.787 176.161 176.870 0.130 0.000 1.014 100 L CA -0.864 54.046 54.840 0.118 0.000 0.815 100 L CB 2.245 44.368 42.059 0.106 0.000 1.247 100 L HN 0.259 nan 8.230 nan 0.000 0.421 101 V N 1.860 121.872 119.914 0.162 0.000 2.448 101 V HA 0.781 4.901 4.120 -0.000 0.000 0.295 101 V C 0.275 176.507 176.094 0.229 0.000 1.025 101 V CA -0.363 62.036 62.300 0.165 0.000 0.859 101 V CB 1.736 33.626 31.823 0.110 0.000 0.988 101 V HN 0.902 nan 8.190 nan 0.000 0.431 102 G N 2.165 111.088 108.800 0.205 0.000 2.612 102 G HA2 0.872 4.832 3.960 -0.000 0.000 0.298 102 G HA3 0.872 4.832 3.960 -0.000 0.000 0.298 102 G C -0.458 174.576 174.900 0.224 0.000 1.336 102 G CA -0.156 45.074 45.100 0.218 0.000 0.953 102 G HN 1.199 nan 8.290 nan 0.000 0.482 103 G N -0.821 108.120 108.800 0.236 0.000 2.342 103 G HA2 0.470 4.430 3.960 -0.000 0.000 0.297 103 G HA3 0.470 4.430 3.960 -0.000 0.000 0.297 103 G C -1.829 173.199 174.900 0.213 0.000 1.313 103 G CA -0.760 44.481 45.100 0.235 0.000 0.830 103 G HN 0.722 nan 8.290 nan 0.000 0.506 104 I N 1.498 122.186 120.570 0.197 0.000 2.436 104 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 104 I C -0.079 176.076 176.117 0.063 0.000 1.010 104 I CA -0.677 60.678 61.300 0.092 0.000 1.098 104 I CB 2.081 40.088 38.000 0.011 0.000 1.266 104 I HN 0.814 nan 8.210 nan 0.000 0.434 105 D N 2.072 122.535 120.400 0.105 0.000 2.970 105 D HA 0.010 4.650 4.640 -0.000 0.000 0.236 105 D C 1.385 177.685 176.300 0.000 0.000 1.415 105 D CA 0.445 54.479 54.000 0.056 0.000 1.279 105 D CB -0.290 40.585 40.800 0.124 0.000 0.932 105 D HN 0.448 nan 8.370 nan 0.000 0.216 106 T N -2.482 112.105 114.554 0.055 0.000 3.129 106 T HA 0.595 4.945 4.350 -0.000 0.000 0.251 106 T C 0.553 175.248 174.700 -0.008 0.000 1.117 106 T CA 0.107 62.217 62.100 0.017 0.000 1.034 106 T CB -0.173 68.719 68.868 0.040 0.000 0.968 106 T HN 0.575 nan 8.240 nan 0.000 0.526 107 A N 1.076 123.878 122.820 -0.031 0.000 2.601 107 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 107 A C -3.315 174.054 177.584 -0.358 0.000 1.075 107 A CA -1.804 50.129 52.037 -0.173 0.000 0.671 107 A CB 0.798 19.685 19.000 -0.188 0.000 1.277 107 A HN 0.064 nan 8.150 nan 0.000 0.417 108 P HA 0.504 nan 4.420 nan 0.000 0.275 108 P C -1.116 175.870 177.300 -0.523 0.000 1.228 108 P CA 0.313 63.250 63.100 -0.271 0.000 0.786 108 P CB 0.440 32.066 31.700 -0.122 0.000 0.927 109 H N -0.064 119.042 119.070 0.060 0.000 2.974 109 H HA 0.423 4.979 4.556 -0.000 0.000 0.366 109 H C -1.166 174.181 175.328 0.033 0.000 1.155 109 H CA -0.617 55.444 56.048 0.021 0.000 1.186 109 H CB 1.750 31.626 29.762 0.189 0.000 1.799 109 H HN 0.066 nan 8.280 nan 0.000 0.541 110 V N 3.822 123.741 119.914 0.009 0.000 2.531 110 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 110 V C -0.870 175.125 176.094 -0.165 0.000 1.034 110 V CA -0.576 61.740 62.300 0.026 0.000 0.865 110 V CB 1.467 33.296 31.823 0.010 0.000 0.995 110 V HN 0.477 nan 8.190 nan 0.000 0.424 111 F N 1.703 121.689 119.950 0.059 0.000 2.520 111 F HA 0.598 5.125 4.527 -0.000 0.000 0.322 111 F C 0.586 176.406 175.800 0.034 0.000 1.103 111 F CA -0.398 57.622 58.000 0.033 0.000 0.926 111 F CB 2.362 41.370 39.000 0.013 0.000 1.154 111 F HN 0.351 nan 8.300 nan 0.000 0.453 112 S N 3.710 119.521 115.700 0.185 0.000 2.489 112 S HA 0.760 5.230 4.470 -0.000 0.000 0.291 112 S C -0.744 173.932 174.600 0.126 0.000 1.151 112 S CA -0.478 57.802 58.200 0.133 0.000 1.082 112 S CB 0.997 64.255 63.200 0.097 0.000 1.019 112 S HN 0.343 nan 8.310 nan 0.000 0.492 113 I N 2.958 123.584 120.570 0.093 0.000 2.466 113 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 113 I C -0.332 175.811 176.117 0.043 0.000 1.026 113 I CA -0.676 60.659 61.300 0.059 0.000 1.078 113 I CB 1.929 39.948 38.000 0.032 0.000 1.249 113 I HN 0.599 nan 8.210 nan 0.000 0.429 114 D N 4.835 125.254 120.400 0.032 0.000 2.478 114 D HA 0.498 5.138 4.640 -0.000 0.000 0.263 114 D C 0.984 177.296 176.300 0.020 0.000 1.153 114 D CA -0.633 53.383 54.000 0.027 0.000 1.038 114 D CB 1.017 41.828 40.800 0.019 0.000 1.120 114 D HN 0.475 nan 8.370 nan 0.000 0.564 115 A N -0.525 122.309 122.820 0.023 0.000 2.172 115 A HA 0.240 4.560 4.320 -0.000 0.000 0.216 115 A C 1.794 179.381 177.584 0.005 0.000 1.154 115 A CA 1.292 53.348 52.037 0.031 0.000 0.701 115 A CB -0.927 18.093 19.000 0.032 0.000 0.789 115 A HN 0.654 nan 8.150 nan 0.000 0.465 116 A N -1.791 121.018 122.820 -0.019 0.000 2.345 116 A HA 0.460 4.780 4.320 -0.000 0.000 0.225 116 A C 1.583 179.142 177.584 -0.041 0.000 1.243 116 A CA 0.909 52.914 52.037 -0.053 0.000 0.875 116 A CB -0.779 18.178 19.000 -0.072 0.000 0.929 116 A HN 1.730 nan 8.150 nan 0.000 0.502 117 G N -1.086 107.702 108.800 -0.020 0.000 2.148 117 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.254 117 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.254 117 G C 0.680 175.571 174.900 -0.015 0.000 0.981 117 G CA 0.195 45.282 45.100 -0.022 0.000 0.670 117 G HN 1.438 nan 8.290 nan 0.000 0.528 118 G N -0.202 108.594 108.800 -0.007 0.000 2.343 118 G HA2 0.526 4.486 3.960 -0.000 0.000 0.254 118 G HA3 0.526 4.486 3.960 -0.000 0.000 0.254 118 G C 0.097 175.012 174.900 0.026 0.000 1.277 118 G CA 1.003 46.106 45.100 0.004 0.000 0.909 118 G HN 1.256 nan 8.290 nan 0.000 0.502 119 S N 1.212 116.938 115.700 0.043 0.000 2.594 119 S HA 0.625 5.095 4.470 -0.000 0.000 0.296 119 S C -0.754 173.932 174.600 0.144 0.000 1.124 119 S CA -0.602 57.655 58.200 0.096 0.000 1.011 119 S CB 1.425 64.666 63.200 0.068 0.000 1.016 119 S HN 0.582 nan 8.310 nan 0.000 0.485 120 V N 4.590 124.601 119.914 0.163 0.000 2.638 120 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 120 V C -0.077 176.027 176.094 0.016 0.000 1.052 120 V CA -0.877 61.480 62.300 0.095 0.000 0.885 120 V CB 1.730 33.566 31.823 0.023 0.000 0.999 120 V HN 0.933 nan 8.190 nan 0.000 0.424 121 E N 3.080 123.184 120.200 -0.160 0.000 2.331 121 E HA 0.383 4.733 4.350 -0.000 0.000 0.272 121 E C -1.193 175.217 176.600 -0.317 0.000 1.036 121 E CA -0.199 55.842 56.400 -0.599 0.000 0.864 121 E CB 1.097 30.278 29.700 -0.866 0.000 1.035 121 E HN 0.752 nan 8.360 nan 0.000 0.408 122 D N 2.275 122.491 120.400 -0.306 0.000 2.579 122 D HA 0.138 4.778 4.640 -0.000 0.000 0.257 122 D C 0.977 177.141 176.300 -0.226 0.000 1.176 122 D CA -0.531 53.329 54.000 -0.234 0.000 0.914 122 D CB 1.301 41.980 40.800 -0.201 0.000 1.431 122 D HN 0.542 nan 8.370 nan 0.000 0.454 123 I N -0.861 119.550 120.570 -0.265 0.000 2.546 123 I HA 0.056 4.226 4.170 -0.000 0.000 0.255 123 I C 0.112 176.112 176.117 -0.194 0.000 1.163 123 I CA 0.806 61.980 61.300 -0.210 0.000 1.457 123 I CB -0.224 37.669 38.000 -0.179 0.000 1.092 123 I HN 0.283 nan 8.210 nan 0.000 0.434 124 Y N -0.168 119.984 120.300 -0.247 0.000 2.609 124 Y HA 0.876 5.426 4.550 -0.000 0.000 0.336 124 Y C -0.923 174.890 175.900 -0.144 0.000 1.129 124 Y CA -1.471 56.479 58.100 -0.250 0.000 1.040 124 Y CB 0.557 38.753 38.460 -0.440 0.000 1.310 124 Y HN 0.084 nan 8.280 nan 0.000 0.460 125 A N 0.957 123.842 122.820 0.109 0.000 2.610 125 A HA 0.852 5.172 4.320 -0.000 0.000 0.291 125 A C -1.435 176.106 177.584 -0.070 0.000 1.086 125 A CA -0.232 51.855 52.037 0.084 0.000 0.677 125 A CB 1.539 20.601 19.000 0.103 0.000 1.278 125 A HN 1.355 nan 8.150 nan 0.000 0.414 126 S N -0.745 114.911 115.700 -0.073 0.000 2.541 126 S HA 0.841 5.311 4.470 -0.000 0.000 0.271 126 S C -0.560 174.114 174.600 0.124 0.000 1.133 126 S CA 0.361 58.505 58.200 -0.095 0.000 0.876 126 S CB 1.575 64.540 63.200 -0.393 0.000 1.105 126 S HN 2.032 nan 8.310 nan 0.000 0.470 127 T N 0.347 114.957 114.554 0.093 0.000 2.887 127 T HA 0.943 5.293 4.350 -0.000 0.000 0.292 127 T C 0.424 175.183 174.700 0.098 0.000 1.087 127 T CA -0.035 62.133 62.100 0.114 0.000 1.009 127 T CB 0.826 69.751 68.868 0.096 0.000 1.203 127 T HN 2.083 nan 8.240 nan 0.000 0.518 128 G N 0.619 109.476 108.800 0.096 0.000 2.661 128 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.685 128 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.685 128 G C 0.693 175.653 174.900 0.100 0.000 1.298 128 G CA 0.413 45.567 45.100 0.091 0.000 0.855 128 G HN 1.902 nan 8.290 nan 0.000 0.560 129 S N -1.048 114.714 115.700 0.104 0.000 2.419 129 S HA 0.088 4.558 4.470 -0.000 0.000 0.233 129 S C 2.339 177.049 174.600 0.184 0.000 1.016 129 S CA 1.934 60.207 58.200 0.121 0.000 0.974 129 S CB -0.152 63.120 63.200 0.121 0.000 0.786 129 S HN 2.130 nan 8.310 nan 0.000 0.492 130 G N 1.460 110.383 108.800 0.205 0.000 2.880 130 G HA2 0.063 4.023 3.960 -0.000 0.000 0.209 130 G HA3 0.063 4.023 3.960 -0.000 0.000 0.209 130 G C 1.503 176.565 174.900 0.269 0.000 1.157 130 G CA 0.527 45.828 45.100 0.335 0.000 0.779 130 G HN 0.694 nan 8.290 nan 0.000 0.539 131 S N 1.809 117.602 115.700 0.155 0.000 2.383 131 S HA -0.081 4.389 4.470 -0.000 0.000 0.229 131 S C 0.152 174.863 174.600 0.186 0.000 1.030 131 S CA 1.321 59.614 58.200 0.156 0.000 1.002 131 S CB -1.192 62.138 63.200 0.216 0.000 0.829 131 S HN 0.289 nan 8.310 nan 0.000 0.467 132 P HA -0.022 nan 4.420 nan 0.000 0.216 132 P C 0.969 178.167 177.300 -0.171 0.000 1.150 132 P CA 0.991 64.009 63.100 -0.137 0.000 0.837 132 P CB -0.267 31.182 31.700 -0.418 0.000 0.786 133 F N -0.914 119.092 119.950 0.094 0.000 2.146 133 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 133 F C 2.408 178.230 175.800 0.037 0.000 1.096 133 F CA 0.897 58.931 58.000 0.057 0.000 1.275 133 F CB -1.847 37.173 39.000 0.034 0.000 1.008 133 F HN -0.274 nan 8.300 nan 0.000 0.480 134 V N -0.910 119.106 119.914 0.170 0.000 2.287 134 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 134 V C 2.109 178.169 176.094 -0.056 0.000 1.053 134 V CA 1.845 64.150 62.300 0.008 0.000 1.027 134 V CB -0.914 30.857 31.823 -0.087 0.000 0.646 134 V HN 0.275 nan 8.190 nan 0.000 0.447 135 Y N 1.279 121.587 120.300 0.013 0.000 2.274 135 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 135 Y C 2.488 178.398 175.900 0.017 0.000 1.145 135 Y CA 1.522 59.637 58.100 0.025 0.000 1.203 135 Y CB -1.040 37.443 38.460 0.038 0.000 0.984 135 Y HN 0.274 nan 8.280 nan 0.000 0.533 136 G N -0.623 108.269 108.800 0.153 0.000 2.421 136 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 136 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 136 G C 1.818 176.759 174.900 0.067 0.000 1.171 136 G CA 1.383 46.545 45.100 0.104 0.000 0.775 136 G HN 0.272 nan 8.290 nan 0.000 0.543 137 V N 1.071 121.011 119.914 0.043 0.000 2.287 137 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 137 V C 2.939 179.008 176.094 -0.042 0.000 1.053 137 V CA 1.608 63.910 62.300 0.003 0.000 1.027 137 V CB -0.482 31.337 31.823 -0.006 0.000 0.646 137 V HN 0.343 nan 8.190 nan 0.000 0.447 138 L N -0.662 120.485 121.223 -0.128 0.000 2.056 138 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 138 L C 2.753 179.559 176.870 -0.107 0.000 1.078 138 L CA 1.334 55.994 54.840 -0.301 0.000 0.749 138 L CB -0.742 40.811 42.059 -0.844 0.000 0.901 138 L HN 0.303 nan 8.230 nan 0.000 0.433 139 E N -0.224 120.009 120.200 0.055 0.000 2.085 139 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 139 E C 2.375 179.042 176.600 0.111 0.000 0.994 139 E CA 1.694 58.189 56.400 0.159 0.000 0.801 139 E CB -0.169 29.627 29.700 0.159 0.000 0.743 139 E HN 0.320 nan 8.360 nan 0.000 0.453 140 S N -0.334 115.407 115.700 0.068 0.000 2.395 140 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 140 S C 1.678 176.303 174.600 0.043 0.000 1.027 140 S CA 0.939 59.170 58.200 0.052 0.000 0.965 140 S CB 0.196 63.419 63.200 0.039 0.000 0.812 140 S HN 0.197 nan 8.310 nan 0.000 0.482 141 Q N -1.393 118.427 119.800 0.033 0.000 2.280 141 Q HA 0.237 4.577 4.340 -0.000 0.000 0.244 141 Q C -0.474 175.537 176.000 0.018 0.000 0.847 141 Q CA -0.310 55.501 55.803 0.014 0.000 0.945 141 Q CB 0.445 29.179 28.738 -0.006 0.000 1.115 141 Q HN 0.646 nan 8.270 nan 0.000 0.513 142 Y N 1.459 121.706 120.300 -0.088 0.000 2.511 142 Y HA 0.161 4.711 4.550 -0.000 0.000 0.332 142 Y C -0.426 175.471 175.900 -0.004 0.000 1.177 142 Y CA 0.326 58.374 58.100 -0.087 0.000 1.422 142 Y CB 0.919 39.268 38.460 -0.186 0.000 1.271 142 Y HN -0.209 nan 8.280 nan 0.000 0.550 143 S N 4.333 119.577 115.700 -0.760 0.000 2.557 143 S HA 0.258 4.728 4.470 -0.000 0.000 0.291 143 S C 0.336 174.415 174.600 -0.868 0.000 1.116 143 S CA -0.720 57.124 58.200 -0.594 0.000 0.992 143 S CB 1.231 64.266 63.200 -0.275 0.000 1.028 143 S HN 0.909 nan 8.310 nan 0.000 0.484 144 E N 2.492 122.415 120.200 -0.463 0.000 2.267 144 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 144 E C 0.934 177.439 176.600 -0.157 0.000 0.998 144 E CA 1.036 57.320 56.400 -0.193 0.000 0.830 144 E CB 0.083 29.800 29.700 0.029 0.000 0.751 144 E HN 0.541 nan 8.360 nan 0.000 0.491 145 K N -0.170 120.128 120.400 -0.169 0.000 2.404 145 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 145 K C 0.331 176.862 176.600 -0.116 0.000 1.023 145 K CA -0.126 56.096 56.287 -0.109 0.000 1.094 145 K CB 0.268 32.719 32.500 -0.082 0.000 0.841 145 K HN 0.071 nan 8.250 nan 0.000 0.523 146 M N 1.681 121.177 119.600 -0.173 0.000 2.252 146 M HA -0.033 4.447 4.480 -0.000 0.000 0.333 146 M C 0.782 177.032 176.300 -0.083 0.000 1.111 146 M CA 0.336 55.554 55.300 -0.136 0.000 1.140 146 M CB 0.502 32.996 32.600 -0.176 0.000 1.538 146 M HN 0.138 nan 8.290 nan 0.000 0.448 147 T N -0.788 113.729 114.554 -0.062 0.000 2.849 147 T HA 0.227 4.577 4.350 -0.000 0.000 0.284 147 T C 1.143 175.822 174.700 -0.036 0.000 1.004 147 T CA -1.141 60.934 62.100 -0.042 0.000 1.021 147 T CB 0.877 69.724 68.868 -0.035 0.000 1.013 147 T HN 0.432 nan 8.240 nan 0.000 0.527 148 V N 1.333 121.231 119.914 -0.026 0.000 2.282 148 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 148 V C 2.506 178.585 176.094 -0.025 0.000 1.057 148 V CA 2.252 64.538 62.300 -0.022 0.000 1.032 148 V CB -0.819 30.993 31.823 -0.018 0.000 0.645 148 V HN 0.884 nan 8.190 nan 0.000 0.447 149 D N -0.376 120.009 120.400 -0.026 0.000 2.117 149 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 149 D C 2.216 178.498 176.300 -0.030 0.000 0.987 149 D CA 1.332 55.316 54.000 -0.026 0.000 0.829 149 D CB -0.172 40.614 40.800 -0.024 0.000 0.961 149 D HN 0.578 nan 8.370 nan 0.000 0.460 150 E N 0.196 120.375 120.200 -0.035 0.000 2.072 150 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 150 E C 2.223 178.798 176.600 -0.041 0.000 0.985 150 E CA 0.952 57.327 56.400 -0.042 0.000 0.801 150 E CB -0.230 29.437 29.700 -0.055 0.000 0.750 150 E HN 0.267 nan 8.360 nan 0.000 0.452 151 G N 0.839 109.618 108.800 -0.036 0.000 2.442 151 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 151 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 151 G C 1.727 176.617 174.900 -0.016 0.000 1.141 151 G CA 0.788 45.878 45.100 -0.016 0.000 0.763 151 G HN 0.122 nan 8.290 nan 0.000 0.554 152 V N 1.229 121.129 119.914 -0.023 0.000 2.358 152 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 152 V C 2.581 178.658 176.094 -0.028 0.000 1.047 152 V CA 2.121 64.404 62.300 -0.028 0.000 1.035 152 V CB -0.417 31.387 31.823 -0.031 0.000 0.658 152 V HN 0.248 nan 8.190 nan 0.000 0.452 153 D N -0.076 120.308 120.400 -0.027 0.000 2.123 153 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 153 D C 1.961 178.245 176.300 -0.028 0.000 0.992 153 D CA 1.311 55.294 54.000 -0.027 0.000 0.833 153 D CB -0.344 40.440 40.800 -0.027 0.000 0.954 153 D HN 0.356 nan 8.370 nan 0.000 0.455 154 L N 0.934 122.140 121.223 -0.029 0.000 1.989 154 L HA -0.168 4.171 4.340 -0.000 0.000 0.211 154 L C 2.436 179.283 176.870 -0.037 0.000 1.071 154 L CA 1.603 56.424 54.840 -0.031 0.000 0.749 154 L CB -0.772 41.273 42.059 -0.024 0.000 0.890 154 L HN 0.084 nan 8.230 nan 0.000 0.431 155 V N -2.062 117.830 119.914 -0.036 0.000 2.407 155 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 155 V C 2.411 178.483 176.094 -0.037 0.000 1.055 155 V CA 2.049 64.322 62.300 -0.044 0.000 1.049 155 V CB -0.973 30.827 31.823 -0.039 0.000 0.662 155 V HN 0.486 nan 8.190 nan 0.000 0.455 156 I N -0.133 120.419 120.570 -0.031 0.000 2.202 156 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 156 I C 3.123 179.226 176.117 -0.024 0.000 1.091 156 I CA 1.830 63.114 61.300 -0.027 0.000 1.368 156 I CB -0.410 37.575 38.000 -0.025 0.000 1.058 156 I HN 0.218 nan 8.210 nan 0.000 0.410 157 R N 0.657 121.143 120.500 -0.025 0.000 2.081 157 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 157 R C 2.440 178.729 176.300 -0.018 0.000 1.131 157 R CA 1.594 57.682 56.100 -0.021 0.000 0.960 157 R CB -0.468 29.819 30.300 -0.021 0.000 0.856 157 R HN 0.373 nan 8.270 nan 0.000 0.436 158 A N 1.208 124.012 122.820 -0.026 0.000 1.877 158 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 158 A C 2.141 179.722 177.584 -0.005 0.000 1.186 158 A CA 1.273 53.296 52.037 -0.023 0.000 0.620 158 A CB -0.462 18.499 19.000 -0.064 0.000 0.822 158 A HN 0.192 nan 8.150 nan 0.000 0.443 159 I N -0.316 120.245 120.570 -0.014 0.000 2.439 159 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 159 I C 2.549 178.661 176.117 -0.009 0.000 1.139 159 I CA 1.145 62.443 61.300 -0.004 0.000 1.438 159 I CB -0.285 37.709 38.000 -0.011 0.000 1.085 159 I HN 0.211 nan 8.210 nan 0.000 0.427 160 S N 1.052 116.742 115.700 -0.017 0.000 2.368 160 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 160 S C 2.300 176.879 174.600 -0.036 0.000 1.030 160 S CA 1.415 59.600 58.200 -0.025 0.000 0.999 160 S CB -0.333 62.854 63.200 -0.023 0.000 0.844 160 S HN 0.548 nan 8.310 nan 0.000 0.459 161 A N 1.635 124.441 122.820 -0.024 0.000 1.902 161 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 161 A C 2.374 179.906 177.584 -0.087 0.000 1.181 161 A CA 1.712 53.730 52.037 -0.032 0.000 0.623 161 A CB -1.133 17.878 19.000 0.018 0.000 0.818 161 A HN 0.514 nan 8.150 nan 0.000 0.443 162 A N -0.039 122.768 122.820 -0.021 0.000 1.883 162 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 162 A C 2.090 179.584 177.584 -0.150 0.000 1.186 162 A CA 1.950 53.967 52.037 -0.034 0.000 0.624 162 A CB -0.486 18.585 19.000 0.119 0.000 0.822 162 A HN 0.546 nan 8.150 nan 0.000 0.444 163 K N -0.596 119.754 120.400 -0.084 0.000 2.147 163 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 163 K C 2.127 178.651 176.600 -0.125 0.000 1.049 163 K CA 1.271 57.509 56.287 -0.080 0.000 0.936 163 K CB -0.080 32.394 32.500 -0.044 0.000 0.722 163 K HN 0.423 nan 8.250 nan 0.000 0.446 164 Q N 0.019 119.726 119.800 -0.155 0.000 2.297 164 Q HA -0.045 4.294 4.340 -0.000 0.000 0.204 164 Q C 1.448 177.302 176.000 -0.243 0.000 0.962 164 Q CA 1.085 56.792 55.803 -0.161 0.000 0.879 164 Q CB 0.350 29.012 28.738 -0.127 0.000 0.947 164 Q HN 0.210 nan 8.270 nan 0.000 0.462 165 R N -0.203 120.028 120.500 -0.448 0.000 2.487 165 R HA 0.139 4.479 4.340 -0.000 0.000 0.272 165 R C -0.313 175.634 176.300 -0.589 0.000 0.928 165 R CA 0.039 55.749 56.100 -0.651 0.000 1.077 165 R CB 0.713 30.306 30.300 -1.178 0.000 1.265 165 R HN 0.049 nan 8.270 nan 0.000 0.537 166 D N 0.597 120.757 120.400 -0.400 0.000 2.453 166 D HA 0.066 4.706 4.640 -0.000 0.000 0.238 166 D C 0.885 177.164 176.300 -0.035 0.000 1.088 166 D CA -0.204 53.742 54.000 -0.090 0.000 0.854 166 D CB 1.450 42.296 40.800 0.077 0.000 1.076 166 D HN -0.041 nan 8.370 nan 0.000 0.533 167 S N 2.409 118.107 115.700 -0.003 0.000 2.515 167 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 167 S C 1.663 176.282 174.600 0.031 0.000 0.987 167 S CA 0.523 58.727 58.200 0.006 0.000 0.936 167 S CB -0.019 63.187 63.200 0.011 0.000 0.766 167 S HN 0.408 nan 8.310 nan 0.000 0.528 168 A N 0.509 123.359 122.820 0.051 0.000 2.278 168 A HA 0.521 4.841 4.320 -0.000 0.000 0.212 168 A C 0.806 178.425 177.584 0.058 0.000 1.213 168 A CA -0.241 51.833 52.037 0.061 0.000 0.840 168 A CB -0.106 18.939 19.000 0.075 0.000 0.866 168 A HN 0.409 nan 8.150 nan 0.000 0.489 169 S N -1.234 114.491 115.700 0.043 0.000 2.536 169 S HA 0.789 5.259 4.470 -0.000 0.000 0.298 169 S C 0.054 174.664 174.600 0.017 0.000 1.083 169 S CA 0.025 58.246 58.200 0.035 0.000 0.995 169 S CB 1.901 65.123 63.200 0.037 0.000 1.058 169 S HN 1.080 nan 8.310 nan 0.000 0.488 170 G N -0.073 108.738 108.800 0.018 0.000 2.322 170 G HA2 0.601 4.561 3.960 -0.000 0.000 0.295 170 G HA3 0.601 4.561 3.960 -0.000 0.000 0.295 170 G C -0.296 174.612 174.900 0.013 0.000 1.369 170 G CA 0.409 45.515 45.100 0.010 0.000 0.821 170 G HN 1.486 nan 8.290 nan 0.000 0.536 171 G N -1.134 107.671 108.800 0.009 0.000 2.725 171 G HA2 0.307 4.267 3.960 -0.000 0.000 0.220 171 G HA3 0.307 4.267 3.960 -0.000 0.000 0.220 171 G C 0.145 175.045 174.900 0.001 0.000 1.357 171 G CA 0.538 45.644 45.100 0.009 0.000 0.866 171 G HN 2.110 nan 8.290 nan 0.000 0.548 172 M N 0.077 119.677 119.600 -0.001 0.000 2.245 172 M HA 0.584 5.064 4.480 -0.000 0.000 0.344 172 M C 0.596 176.888 176.300 -0.013 0.000 1.170 172 M CA -0.218 55.078 55.300 -0.008 0.000 1.135 172 M CB 0.108 32.703 32.600 -0.008 0.000 1.574 172 M HN 0.446 nan 8.290 nan 0.000 0.452 173 I N 3.675 124.235 120.570 -0.016 0.000 2.395 173 I HA 0.162 4.332 4.170 -0.000 0.000 0.289 173 I C -0.273 175.827 176.117 -0.027 0.000 1.023 173 I CA -0.296 60.991 61.300 -0.021 0.000 1.350 173 I CB 0.752 38.739 38.000 -0.021 0.000 1.409 173 I HN 0.556 nan 8.210 nan 0.000 0.507 174 D N 6.215 126.594 120.400 -0.034 0.000 2.256 174 D HA 0.497 5.137 4.640 -0.000 0.000 0.240 174 D C -1.055 175.218 176.300 -0.046 0.000 1.062 174 D CA -0.178 53.795 54.000 -0.043 0.000 0.832 174 D CB 1.705 42.469 40.800 -0.059 0.000 1.135 174 D HN 0.084 nan 8.370 nan 0.000 0.484 175 V N 2.003 121.885 119.914 -0.053 0.000 2.656 175 V HA 0.844 4.964 4.120 -0.000 0.000 0.307 175 V C -0.184 175.845 176.094 -0.110 0.000 1.051 175 V CA -0.972 61.288 62.300 -0.067 0.000 0.893 175 V CB 1.548 33.336 31.823 -0.059 0.000 0.999 175 V HN 0.726 nan 8.190 nan 0.000 0.426 176 A N 3.758 126.482 122.820 -0.160 0.000 2.371 176 A HA 0.917 5.237 4.320 -0.000 0.000 0.311 176 A C -1.060 176.351 177.584 -0.289 0.000 1.068 176 A CA -0.604 51.228 52.037 -0.342 0.000 0.744 176 A CB 1.870 20.489 19.000 -0.636 0.000 1.239 176 A HN 0.692 nan 8.150 nan 0.000 0.435 177 V N 3.139 122.876 119.914 -0.294 0.000 2.495 177 V HA 0.468 4.588 4.120 -0.000 0.000 0.298 177 V C -0.463 175.524 176.094 -0.178 0.000 1.031 177 V CA -0.214 61.982 62.300 -0.173 0.000 0.871 177 V CB 1.404 33.168 31.823 -0.099 0.000 0.988 177 V HN 0.721 nan 8.190 nan 0.000 0.432 178 I N 4.742 125.269 120.570 -0.072 0.000 2.389 178 I HA 0.622 4.792 4.170 -0.000 0.000 0.288 178 I C 0.066 176.234 176.117 0.085 0.000 0.999 178 I CA -0.172 61.151 61.300 0.039 0.000 1.129 178 I CB 2.042 40.116 38.000 0.123 0.000 1.288 178 I HN 0.763 nan 8.210 nan 0.000 0.444 179 T N 1.065 115.698 114.554 0.131 0.000 2.896 179 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 179 T C 0.536 175.338 174.700 0.170 0.000 1.108 179 T CA -0.883 61.280 62.100 0.105 0.000 1.004 179 T CB 2.517 71.421 68.868 0.061 0.000 1.159 179 T HN 0.476 nan 8.240 nan 0.000 0.499 180 R N 1.004 121.528 120.500 0.040 0.000 2.091 180 R HA -0.012 4.328 4.340 -0.000 0.000 0.238 180 R C 2.304 178.670 176.300 0.111 0.000 1.136 180 R CA 1.947 58.018 56.100 -0.049 0.000 0.959 180 R CB -0.452 29.775 30.300 -0.122 0.000 0.856 180 R HN 0.772 nan 8.270 nan 0.000 0.437 181 K N -0.306 120.144 120.400 0.083 0.000 2.026 181 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 181 K C 0.477 177.144 176.600 0.111 0.000 1.048 181 K CA 1.974 58.310 56.287 0.081 0.000 0.929 181 K CB 0.040 32.567 32.500 0.045 0.000 0.713 181 K HN 0.258 nan 8.250 nan 0.000 0.439 182 D N -0.601 119.868 120.400 0.115 0.000 2.407 182 D HA 0.114 4.754 4.640 -0.000 0.000 0.208 182 D C 0.955 177.321 176.300 0.110 0.000 1.083 182 D CA 0.706 54.761 54.000 0.092 0.000 0.844 182 D CB 0.938 41.769 40.800 0.051 0.000 0.967 182 D HN 0.467 nan 8.370 nan 0.000 0.506 183 G N 1.591 110.516 108.800 0.209 0.000 2.562 183 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.250 183 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.250 183 G C -0.625 174.359 174.900 0.140 0.000 1.269 183 G CA -0.370 44.812 45.100 0.137 0.000 0.919 183 G HN 0.295 nan 8.290 nan 0.000 0.574 184 Y N 0.651 120.920 120.300 -0.052 0.000 2.404 184 Y HA 0.539 5.089 4.550 -0.000 0.000 0.344 184 Y C 0.271 176.163 175.900 -0.014 0.000 0.995 184 Y CA -0.438 57.654 58.100 -0.013 0.000 1.201 184 Y CB 0.937 39.377 38.460 -0.033 0.000 1.151 184 Y HN 0.534 nan 8.280 nan 0.000 0.517 185 V N 7.488 127.274 119.914 -0.214 0.000 2.376 185 V HA 0.207 4.327 4.120 -0.000 0.000 0.287 185 V C -0.393 175.551 176.094 -0.249 0.000 1.015 185 V CA -0.988 61.238 62.300 -0.123 0.000 0.834 185 V CB 1.326 33.108 31.823 -0.068 0.000 1.001 185 V HN 0.728 nan 8.190 nan 0.000 0.428 186 Q N 4.588 124.325 119.800 -0.106 0.000 2.293 186 Q HA 0.423 4.763 4.340 -0.000 0.000 0.263 186 Q C -0.661 175.306 176.000 -0.055 0.000 1.002 186 Q CA -0.411 55.344 55.803 -0.081 0.000 0.910 186 Q CB 0.808 29.579 28.738 0.056 0.000 1.185 186 Q HN 0.687 nan 8.270 nan 0.000 0.401 187 L N 6.587 127.767 121.223 -0.071 0.000 2.453 187 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 187 L C -1.936 174.916 176.870 -0.030 0.000 1.182 187 L CA -1.932 52.880 54.840 -0.048 0.000 0.858 187 L CB 0.049 42.077 42.059 -0.052 0.000 1.120 187 L HN 0.559 nan 8.230 nan 0.000 0.474 188 P HA 0.051 nan 4.420 nan 0.000 0.268 188 P C 0.618 177.908 177.300 -0.017 0.000 1.205 188 P CA -0.134 62.958 63.100 -0.015 0.000 0.771 188 P CB 0.641 32.334 31.700 -0.011 0.000 0.858 189 T N 1.075 115.620 114.554 -0.014 0.000 2.699 189 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 189 T C 1.254 175.946 174.700 -0.013 0.000 1.036 189 T CA 2.146 64.237 62.100 -0.014 0.000 1.147 189 T CB -0.817 68.044 68.868 -0.011 0.000 0.862 189 T HN 0.657 nan 8.240 nan 0.000 0.446 190 D N 1.049 121.443 120.400 -0.011 0.000 2.218 190 D HA -0.166 4.474 4.640 -0.000 0.000 0.204 190 D C 1.991 178.283 176.300 -0.012 0.000 0.976 190 D CA 1.134 55.128 54.000 -0.010 0.000 0.853 190 D CB -0.682 40.114 40.800 -0.008 0.000 0.939 190 D HN 0.500 nan 8.370 nan 0.000 0.481 191 Q N -0.279 119.512 119.800 -0.014 0.000 2.119 191 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 191 Q C 2.016 178.005 176.000 -0.018 0.000 0.972 191 Q CA 0.838 56.631 55.803 -0.016 0.000 0.847 191 Q CB 0.058 28.785 28.738 -0.018 0.000 0.903 191 Q HN 0.205 nan 8.270 nan 0.000 0.433 192 I N 1.287 121.845 120.570 -0.020 0.000 2.202 192 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 192 I C 2.068 178.175 176.117 -0.018 0.000 1.091 192 I CA 1.463 62.750 61.300 -0.021 0.000 1.368 192 I CB -1.310 36.676 38.000 -0.023 0.000 1.058 192 I HN 0.321 nan 8.210 nan 0.000 0.410 193 E N 0.547 120.738 120.200 -0.015 0.000 2.118 193 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 193 E C 2.320 178.913 176.600 -0.012 0.000 0.992 193 E CA 1.791 58.184 56.400 -0.013 0.000 0.804 193 E CB -0.136 29.558 29.700 -0.011 0.000 0.741 193 E HN 0.393 nan 8.360 nan 0.000 0.458 194 S N 0.579 116.271 115.700 -0.013 0.000 2.368 194 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 194 S C 1.942 176.534 174.600 -0.013 0.000 1.029 194 S CA 1.007 59.200 58.200 -0.012 0.000 0.988 194 S CB -0.017 63.176 63.200 -0.012 0.000 0.838 194 S HN 0.135 nan 8.310 nan 0.000 0.462 195 R N 0.211 120.702 120.500 -0.015 0.000 2.096 195 R HA 0.054 4.394 4.340 -0.000 0.000 0.235 195 R C 2.313 178.603 176.300 -0.016 0.000 1.127 195 R CA 1.750 57.840 56.100 -0.017 0.000 0.968 195 R CB -0.510 29.778 30.300 -0.019 0.000 0.861 195 R HN 0.479 nan 8.270 nan 0.000 0.440 196 I N 0.404 120.964 120.570 -0.016 0.000 2.226 196 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 196 I C 2.477 178.585 176.117 -0.014 0.000 1.100 196 I CA 1.402 62.693 61.300 -0.015 0.000 1.374 196 I CB -0.196 37.795 38.000 -0.015 0.000 1.057 196 I HN 0.149 nan 8.210 nan 0.000 0.413 197 R N 1.196 121.689 120.500 -0.013 0.000 2.073 197 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 197 R C 2.334 178.627 176.300 -0.011 0.000 1.134 197 R CA 1.918 58.011 56.100 -0.011 0.000 0.952 197 R CB -0.396 29.898 30.300 -0.010 0.000 0.850 197 R HN 0.448 nan 8.270 nan 0.000 0.433 198 K N 0.710 121.103 120.400 -0.012 0.000 2.147 198 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 198 K C 1.817 178.409 176.600 -0.013 0.000 1.049 198 K CA 1.358 57.638 56.287 -0.012 0.000 0.936 198 K CB -0.282 32.211 32.500 -0.012 0.000 0.722 198 K HN 0.137 nan 8.250 nan 0.000 0.446 199 L N 0.570 121.785 121.223 -0.014 0.000 2.478 199 L HA 0.118 4.458 4.340 -0.000 0.000 0.223 199 L C 0.827 177.689 176.870 -0.013 0.000 1.140 199 L CA 0.570 55.401 54.840 -0.014 0.000 0.842 199 L CB -0.415 41.635 42.059 -0.016 0.000 0.953 199 L HN 0.679 nan 8.230 nan 0.000 0.452 200 G N 0.835 109.628 108.800 -0.012 0.000 2.291 200 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.271 200 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.271 200 G C -0.168 174.725 174.900 -0.013 0.000 1.099 200 G CA -0.059 45.034 45.100 -0.012 0.000 0.919 200 G HN 0.204 nan 8.290 nan 0.000 0.496 201 L N -1.595 119.619 121.223 -0.014 0.000 2.421 201 L HA 0.817 5.157 4.340 -0.000 0.000 0.267 201 L C 1.298 178.159 176.870 -0.016 0.000 1.036 201 L CA -1.380 53.451 54.840 -0.016 0.000 0.829 201 L CB 1.298 43.346 42.059 -0.017 0.000 1.437 201 L HN 0.155 nan 8.230 nan 0.000 0.488 202 I N -1.293 119.266 120.570 -0.018 0.000 4.529 202 I HA 0.322 4.492 4.170 -0.000 0.000 0.192 202 I C -0.317 175.789 176.117 -0.018 0.000 0.763 202 I CA -0.978 60.312 61.300 -0.017 0.000 1.859 202 I CB 1.035 39.024 38.000 -0.018 0.000 1.124 202 I HN 0.413 nan 8.210 nan 0.000 0.372 203 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 54.830 54.840 -0.017 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