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 2vae_1_F DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGSVNGHE FEIEGEGEGR PYEGTQTAKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEPS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER AEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.085 176.094 -0.015 0.000 1.182 7 V CA 0.000 62.319 62.300 0.032 0.000 1.235 7 V CB 0.000 31.868 31.823 0.074 0.000 1.184 8 I N 4.300 124.899 120.570 0.047 0.000 2.297 8 I HA 0.481 4.650 4.170 -0.002 0.000 0.291 8 I C 0.108 176.331 176.117 0.177 0.000 1.033 8 I CA -0.519 60.795 61.300 0.024 0.000 1.253 8 I CB 1.187 39.199 38.000 0.020 0.000 1.396 8 I HN 0.159 nan 8.210 nan 0.000 0.476 9 K N 5.202 125.657 120.400 0.091 0.000 2.102 9 K HA 0.236 4.555 4.320 -0.002 0.000 0.244 9 K C 0.911 177.688 176.600 0.296 0.000 1.021 9 K CA -0.425 55.959 56.287 0.162 0.000 0.913 9 K CB 0.767 33.320 32.500 0.089 0.000 1.062 9 K HN 0.474 nan 8.250 nan 0.000 0.485 10 E N 0.023 120.390 120.200 0.278 0.000 2.204 10 E HA -0.132 4.216 4.350 -0.002 0.000 0.195 10 E C -0.114 176.703 176.600 0.362 0.000 0.990 10 E CA 0.975 57.581 56.400 0.342 0.000 0.821 10 E CB 0.026 29.854 29.700 0.213 0.000 0.750 10 E HN 0.290 nan 8.360 nan 0.000 0.477 11 F N 0.787 120.830 119.950 0.154 0.000 2.493 11 F HA 0.393 4.918 4.527 -0.003 0.000 0.329 11 F C -0.945 174.930 175.800 0.124 0.000 1.126 11 F CA -0.881 57.211 58.000 0.152 0.000 0.937 11 F CB 1.058 40.122 39.000 0.107 0.000 1.146 11 F HN -0.312 nan 8.300 nan 0.000 0.442 12 M N 6.189 125.439 119.600 -0.584 0.000 2.386 12 M HA 0.451 4.930 4.480 -0.002 0.000 0.293 12 M C -0.731 175.306 176.300 -0.439 0.000 1.120 12 M CA -0.499 54.541 55.300 -0.432 0.000 0.909 12 M CB 2.832 35.326 32.600 -0.176 0.000 1.661 12 M HN 0.636 nan 8.290 nan 0.000 0.452 13 R N 1.609 121.914 120.500 -0.326 0.000 2.573 13 R HA 0.851 5.189 4.340 -0.002 0.000 0.272 13 R C -0.961 175.396 176.300 0.094 0.000 1.009 13 R CA -0.440 55.568 56.100 -0.153 0.000 1.059 13 R CB 1.506 31.728 30.300 -0.130 0.000 1.112 13 R HN 0.620 nan 8.270 nan 0.000 0.517 14 F N -1.768 118.175 119.950 -0.011 0.000 2.626 14 F HA 0.607 5.133 4.527 -0.002 0.000 0.311 14 F C -1.151 174.590 175.800 -0.098 0.000 1.088 14 F CA -1.333 56.608 58.000 -0.097 0.000 0.949 14 F CB 1.424 40.249 39.000 -0.290 0.000 1.322 14 F HN 0.132 nan 8.300 nan 0.000 0.461 15 K N 1.859 122.340 120.400 0.135 0.000 2.207 15 K HA 0.763 5.082 4.320 -0.002 0.000 0.255 15 K C -1.661 175.108 176.600 0.282 0.000 0.941 15 K CA -1.232 55.138 56.287 0.138 0.000 0.825 15 K CB 2.652 35.203 32.500 0.084 0.000 1.119 15 K HN 0.644 nan 8.250 nan 0.000 0.430 16 V N 3.131 123.251 119.914 0.345 0.000 2.841 16 V HA 0.615 4.734 4.120 -0.002 0.000 0.310 16 V C -1.661 174.637 176.094 0.340 0.000 1.090 16 V CA -0.667 61.903 62.300 0.449 0.000 0.930 16 V CB 1.816 34.071 31.823 0.720 0.000 1.014 16 V HN 0.883 nan 8.190 nan 0.000 0.425 17 R N 5.494 126.184 120.500 0.316 0.000 2.725 17 R HA 0.779 5.118 4.340 -0.002 0.000 0.277 17 R C -1.301 175.153 176.300 0.256 0.000 0.987 17 R CA -0.925 55.332 56.100 0.263 0.000 0.901 17 R CB 2.252 32.654 30.300 0.171 0.000 1.207 17 R HN 0.741 nan 8.270 nan 0.000 0.463 18 M N 2.019 121.780 119.600 0.269 0.000 2.327 18 M HA 0.379 4.858 4.480 -0.002 0.000 0.298 18 M C -1.547 174.806 176.300 0.089 0.000 1.065 18 M CA -0.445 54.968 55.300 0.189 0.000 0.916 18 M CB 2.716 35.488 32.600 0.287 0.000 1.630 18 M HN 0.779 nan 8.290 nan 0.000 0.442 19 E N 2.795 122.984 120.200 -0.019 0.000 2.145 19 E HA 0.669 5.018 4.350 -0.002 0.000 0.270 19 E C -0.553 175.886 176.600 -0.269 0.000 0.906 19 E CA -0.635 55.685 56.400 -0.133 0.000 0.761 19 E CB 2.148 31.795 29.700 -0.088 0.000 1.116 19 E HN 0.863 nan 8.360 nan 0.000 0.408 20 G N 0.804 109.185 108.800 -0.697 0.000 2.680 20 G HA2 0.560 4.518 3.960 -0.002 0.000 0.290 20 G HA3 0.560 4.518 3.960 -0.002 0.000 0.290 20 G C -1.277 173.073 174.900 -0.916 0.000 1.355 20 G CA -0.526 44.074 45.100 -0.834 0.000 0.903 20 G HN 0.326 nan 8.290 nan 0.000 0.474 21 S N -1.286 114.295 115.700 -0.199 0.000 2.546 21 S HA 0.652 5.121 4.470 -0.002 0.000 0.272 21 S C -1.544 173.243 174.600 0.311 0.000 1.140 21 S CA -0.478 57.775 58.200 0.088 0.000 0.920 21 S CB 1.830 65.047 63.200 0.029 0.000 1.083 21 S HN 0.892 nan 8.310 nan 0.000 0.476 22 V N 4.849 124.947 119.914 0.306 0.000 2.525 22 V HA 0.491 4.609 4.120 -0.002 0.000 0.299 22 V C -0.350 175.824 176.094 0.134 0.000 1.034 22 V CA -0.810 61.531 62.300 0.069 0.000 0.863 22 V CB 1.393 32.823 31.823 -0.654 0.000 0.999 22 V HN 1.049 nan 8.190 nan 0.000 0.423 23 N N 3.846 122.641 118.700 0.157 0.000 2.716 23 N HA -0.214 4.524 4.740 -0.002 0.000 0.250 23 N C 1.178 176.777 175.510 0.149 0.000 1.033 23 N CA 1.924 55.064 53.050 0.150 0.000 0.727 23 N CB -0.977 37.600 38.487 0.149 0.000 0.950 23 N HN 1.557 nan 8.380 nan 0.000 0.541 24 G N -1.609 107.275 108.800 0.139 0.000 2.179 24 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.260 24 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.260 24 G C -0.112 174.881 174.900 0.155 0.000 0.977 24 G CA 0.630 45.801 45.100 0.119 0.000 0.641 24 G HN 0.875 nan 8.290 nan 0.000 0.533 25 H N 1.589 120.759 119.070 0.166 0.000 2.705 25 H HA 0.589 5.143 4.556 -0.002 0.000 0.291 25 H C 0.362 175.881 175.328 0.318 0.000 1.085 25 H CA -0.293 55.896 56.048 0.234 0.000 1.357 25 H CB 0.426 30.361 29.762 0.289 0.000 1.419 25 H HN 0.425 nan 8.280 nan 0.000 0.462 26 E N 5.098 125.240 120.200 -0.097 0.000 2.313 26 E HA 0.279 4.628 4.350 -0.002 0.000 0.272 26 E C -0.880 175.781 176.600 0.101 0.000 1.038 26 E CA -0.517 55.863 56.400 -0.033 0.000 0.863 26 E CB 1.344 30.989 29.700 -0.093 0.000 1.060 26 E HN 0.520 nan 8.360 nan 0.000 0.402 27 F N -1.188 118.818 119.950 0.092 0.000 2.686 27 F HA 0.562 5.088 4.527 -0.002 0.000 0.311 27 F C -0.955 174.915 175.800 0.117 0.000 1.128 27 F CA -1.099 56.982 58.000 0.135 0.000 0.946 27 F CB 1.341 40.493 39.000 0.253 0.000 1.336 27 F HN 0.205 nan 8.300 nan 0.000 0.457 28 E N 1.541 121.917 120.200 0.292 0.000 2.317 28 E HA 0.729 5.077 4.350 -0.002 0.000 0.270 28 E C -1.507 175.294 176.600 0.336 0.000 0.885 28 E CA -0.870 55.659 56.400 0.215 0.000 0.760 28 E CB 3.432 33.204 29.700 0.120 0.000 1.227 28 E HN 0.607 nan 8.360 nan 0.000 0.434 29 I N 1.503 122.273 120.570 0.332 0.000 2.647 29 I HA 0.324 4.493 4.170 -0.002 0.000 0.295 29 I C -0.660 175.615 176.117 0.262 0.000 1.078 29 I CA -0.557 60.947 61.300 0.341 0.000 1.048 29 I CB 2.222 40.522 38.000 0.500 0.000 1.239 29 I HN 0.406 nan 8.210 nan 0.000 0.421 30 E N 2.850 123.161 120.200 0.185 0.000 2.317 30 E HA 0.792 5.141 4.350 -0.002 0.000 0.270 30 E C -0.591 176.065 176.600 0.094 0.000 0.885 30 E CA -0.845 55.645 56.400 0.150 0.000 0.760 30 E CB 3.061 32.830 29.700 0.114 0.000 1.227 30 E HN 0.789 nan 8.360 nan 0.000 0.434 31 G N 0.957 109.816 108.800 0.099 0.000 2.561 31 G HA2 0.504 4.462 3.960 -0.002 0.000 0.310 31 G HA3 0.504 4.462 3.960 -0.002 0.000 0.310 31 G C -1.628 173.291 174.900 0.032 0.000 1.292 31 G CA -0.714 44.409 45.100 0.038 0.000 0.811 31 G HN 0.557 nan 8.290 nan 0.000 0.482 32 E N -1.575 118.583 120.200 -0.071 0.000 2.433 32 E HA 0.732 5.080 4.350 -0.002 0.000 0.278 32 E C -0.414 175.856 176.600 -0.550 0.000 0.976 32 E CA -0.986 55.268 56.400 -0.244 0.000 0.793 32 E CB 2.110 31.707 29.700 -0.173 0.000 1.311 32 E HN 1.319 nan 8.360 nan 0.000 0.460 33 G N 0.091 108.213 108.800 -1.129 0.000 2.645 33 G HA2 0.603 4.561 3.960 -0.002 0.000 0.292 33 G HA3 0.603 4.561 3.960 -0.002 0.000 0.292 33 G C -1.630 172.749 174.900 -0.869 0.000 1.415 33 G CA -0.542 43.792 45.100 -1.275 0.000 0.785 33 G HN 0.805 nan 8.290 nan 0.000 0.483 34 E N -1.795 118.142 120.200 -0.439 0.000 2.429 34 E HA 0.697 5.045 4.350 -0.002 0.000 0.280 34 E C -0.355 176.174 176.600 -0.117 0.000 1.068 34 E CA -0.695 55.581 56.400 -0.207 0.000 0.837 34 E CB 1.612 31.281 29.700 -0.052 0.000 1.357 34 E HN 1.865 nan 8.360 nan 0.000 0.455 35 G N 0.205 108.976 108.800 -0.048 0.000 2.317 35 G HA2 0.335 4.294 3.960 -0.002 0.000 0.293 35 G HA3 0.335 4.294 3.960 -0.002 0.000 0.293 35 G C -1.634 173.488 174.900 0.370 0.000 1.287 35 G CA -1.030 44.138 45.100 0.115 0.000 0.850 35 G HN 0.298 nan 8.290 nan 0.000 0.515 36 R N 0.785 121.532 120.500 0.412 0.000 2.352 36 R HA 0.339 4.677 4.340 -0.002 0.000 0.304 36 R C -2.237 174.266 176.300 0.339 0.000 1.104 36 R CA -1.632 54.691 56.100 0.372 0.000 0.991 36 R CB 2.006 32.493 30.300 0.312 0.000 1.140 36 R HN 0.187 nan 8.270 nan 0.000 0.540 37 P HA -0.105 nan 4.420 nan 0.000 0.218 37 P C 0.513 177.686 177.300 -0.211 0.000 1.148 37 P CA 1.252 64.247 63.100 -0.175 0.000 0.822 37 P CB 0.095 31.449 31.700 -0.577 0.000 0.784 38 Y N -0.862 119.498 120.300 0.101 0.000 2.511 38 Y HA 0.093 4.642 4.550 -0.003 0.000 0.279 38 Y C 1.884 177.843 175.900 0.098 0.000 1.157 38 Y CA 0.498 58.651 58.100 0.089 0.000 1.300 38 Y CB -0.371 38.133 38.460 0.073 0.000 1.052 38 Y HN 0.055 nan 8.280 nan 0.000 0.529 39 E N -0.933 119.405 120.200 0.230 0.000 2.473 39 E HA 0.192 4.540 4.350 -0.002 0.000 0.204 39 E C 1.414 178.094 176.600 0.134 0.000 0.994 39 E CA 0.419 56.925 56.400 0.177 0.000 0.945 39 E CB 0.531 30.342 29.700 0.186 0.000 0.990 39 E HN 0.387 nan 8.360 nan 0.000 0.493 40 G N 2.452 111.331 108.800 0.131 0.000 2.160 40 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.244 40 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.244 40 G C 0.278 175.207 174.900 0.049 0.000 1.022 40 G CA 0.663 45.815 45.100 0.086 0.000 0.741 40 G HN 0.318 nan 8.290 nan 0.000 0.508 41 T N -2.566 112.032 114.554 0.074 0.000 2.893 41 T HA 0.801 5.150 4.350 -0.002 0.000 0.291 41 T C -0.674 173.953 174.700 -0.122 0.000 1.028 41 T CA 0.183 62.249 62.100 -0.057 0.000 0.995 41 T CB 2.548 71.476 68.868 0.099 0.000 1.051 41 T HN 1.422 nan 8.240 nan 0.000 0.470 42 Q N 0.071 119.662 119.800 -0.349 0.000 2.578 42 Q HA 0.652 4.990 4.340 -0.002 0.000 0.284 42 Q C -1.409 174.458 176.000 -0.222 0.000 0.960 42 Q CA -1.219 54.395 55.803 -0.314 0.000 0.809 42 Q CB 1.453 29.820 28.738 -0.619 0.000 1.462 42 Q HN 0.845 nan 8.270 nan 0.000 0.392 43 T N -1.610 112.915 114.554 -0.048 0.000 2.916 43 T HA 0.968 5.316 4.350 -0.002 0.000 0.292 43 T C -0.655 174.060 174.700 0.026 0.000 1.064 43 T CA -0.342 61.793 62.100 0.058 0.000 1.011 43 T CB 1.929 70.874 68.868 0.128 0.000 1.152 43 T HN 1.051 nan 8.240 nan 0.000 0.510 44 A N 0.950 123.817 122.820 0.078 0.000 2.572 44 A HA 0.817 5.135 4.320 -0.002 0.000 0.295 44 A C -1.056 176.540 177.584 0.021 0.000 1.072 44 A CA -1.021 51.038 52.037 0.038 0.000 0.691 44 A CB 1.806 20.971 19.000 0.275 0.000 1.291 44 A HN 1.019 nan 8.150 nan 0.000 0.404 45 K N 1.989 122.364 120.400 -0.042 0.000 2.507 45 K HA 0.625 4.943 4.320 -0.002 0.000 0.252 45 K C -1.639 174.921 176.600 -0.067 0.000 0.943 45 K CA -0.608 55.650 56.287 -0.048 0.000 0.808 45 K CB 0.955 33.421 32.500 -0.057 0.000 1.142 45 K HN 0.517 nan 8.250 nan 0.000 0.426 46 L N 3.277 124.447 121.223 -0.089 0.000 2.342 46 L HA 0.566 4.905 4.340 -0.002 0.000 0.271 46 L C -0.454 176.382 176.870 -0.057 0.000 1.008 46 L CA -0.721 54.061 54.840 -0.096 0.000 0.818 46 L CB 1.462 43.428 42.059 -0.155 0.000 1.296 46 L HN 0.695 nan 8.230 nan 0.000 0.427 47 K N 1.331 121.738 120.400 0.012 0.000 2.397 47 K HA 0.527 4.846 4.320 -0.002 0.000 0.253 47 K C -1.070 175.604 176.600 0.123 0.000 0.932 47 K CA -0.795 55.513 56.287 0.034 0.000 0.795 47 K CB 2.928 35.439 32.500 0.018 0.000 1.159 47 K HN 0.212 nan 8.250 nan 0.000 0.424 48 V N 3.111 123.109 119.914 0.140 0.000 2.439 48 V HA -0.014 4.104 4.120 -0.002 0.000 0.271 48 V C 1.402 177.583 176.094 0.146 0.000 1.040 48 V CA 0.359 62.778 62.300 0.199 0.000 1.002 48 V CB 0.612 32.547 31.823 0.187 0.000 1.000 48 V HN 1.018 nan 8.190 nan 0.000 0.477 49 T N 1.589 116.241 114.554 0.163 0.000 3.015 49 T HA 0.263 4.611 4.350 -0.002 0.000 0.250 49 T C 0.513 175.285 174.700 0.120 0.000 1.057 49 T CA 0.084 62.256 62.100 0.120 0.000 1.066 49 T CB 0.335 69.268 68.868 0.108 0.000 0.959 49 T HN 0.519 nan 8.240 nan 0.000 0.488 50 K N 0.118 120.614 120.400 0.158 0.000 2.498 50 K HA 0.537 4.856 4.320 -0.002 0.000 0.254 50 K C 0.200 176.929 176.600 0.215 0.000 0.933 50 K CA -0.528 55.847 56.287 0.146 0.000 0.806 50 K CB 2.065 34.630 32.500 0.108 0.000 1.301 50 K HN 0.158 nan 8.250 nan 0.000 0.432 51 G N 0.928 109.840 108.800 0.187 0.000 2.157 51 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.248 51 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.248 51 G C 0.323 175.434 174.900 0.352 0.000 0.979 51 G CA -0.068 45.194 45.100 0.269 0.000 0.650 51 G HN 0.838 nan 8.290 nan 0.000 0.529 52 G N 0.260 109.182 108.800 0.204 0.000 2.451 52 G HA2 0.715 4.673 3.960 -0.002 0.000 0.303 52 G HA3 0.715 4.673 3.960 -0.002 0.000 0.303 52 G C -1.160 173.791 174.900 0.085 0.000 1.166 52 G CA -0.421 44.750 45.100 0.119 0.000 0.884 52 G HN 0.334 nan 8.290 nan 0.000 0.514 53 P HA 0.247 nan 4.420 nan 0.000 0.275 53 P C -0.246 176.970 177.300 -0.141 0.000 1.228 53 P CA -0.386 62.693 63.100 -0.035 0.000 0.786 53 P CB 1.211 32.887 31.700 -0.039 0.000 0.927 54 L N 4.072 125.129 121.223 -0.277 0.000 2.416 54 L HA 0.172 4.511 4.340 -0.002 0.000 0.272 54 L C -1.238 175.241 176.870 -0.652 0.000 1.161 54 L CA -1.440 53.017 54.840 -0.638 0.000 0.845 54 L CB 0.275 41.660 42.059 -1.125 0.000 1.119 54 L HN 0.313 nan 8.230 nan 0.000 0.464 55 P HA 0.103 nan 4.420 nan 0.000 0.249 55 P C -0.871 176.303 177.300 -0.210 0.000 1.544 55 P CA 0.153 63.045 63.100 -0.347 0.000 0.932 55 P CB -0.280 31.260 31.700 -0.267 0.000 1.524 56 F N -2.885 116.896 119.950 -0.282 0.000 2.745 56 F HA 0.770 5.295 4.527 -0.002 0.000 0.316 56 F C -1.033 174.586 175.800 -0.302 0.000 1.155 56 F CA -2.330 55.492 58.000 -0.298 0.000 0.937 56 F CB 0.344 39.135 39.000 -0.349 0.000 1.361 56 F HN -0.182 nan 8.300 nan 0.000 0.472 57 A N 2.431 125.231 122.820 -0.034 0.000 2.491 57 A HA 0.079 4.397 4.320 -0.002 0.000 0.261 57 A C 0.742 178.297 177.584 -0.049 0.000 1.101 57 A CA -0.160 51.793 52.037 -0.140 0.000 0.772 57 A CB -0.385 18.544 19.000 -0.118 0.000 1.043 57 A HN 1.052 nan 8.150 nan 0.000 0.501 58 W N 2.881 123.943 121.300 -0.396 0.000 2.342 58 W HA -0.184 4.475 4.660 -0.002 0.000 0.297 58 W C 0.423 176.976 176.519 0.057 0.000 1.213 58 W CA 2.088 59.312 57.345 -0.201 0.000 1.251 58 W CB -0.116 29.179 29.460 -0.276 0.000 1.136 58 W HN 0.846 nan 8.180 nan 0.000 0.526 59 D N 1.145 121.623 120.400 0.130 0.000 2.203 59 D HA -0.251 4.388 4.640 -0.002 0.000 0.199 59 D C 1.994 178.509 176.300 0.358 0.000 0.997 59 D CA 2.251 56.364 54.000 0.187 0.000 0.863 59 D CB -0.686 40.033 40.800 -0.135 0.000 0.928 59 D HN 0.512 nan 8.370 nan 0.000 0.458 60 I N -2.273 118.456 120.570 0.264 0.000 2.676 60 I HA -0.109 4.059 4.170 -0.002 0.000 0.259 60 I C 1.896 178.230 176.117 0.361 0.000 1.194 60 I CA 0.816 62.414 61.300 0.497 0.000 1.473 60 I CB -0.255 37.975 38.000 0.384 0.000 1.096 60 I HN -0.093 nan 8.210 nan 0.000 0.443 61 L N 1.236 122.438 121.223 -0.035 0.000 2.307 61 L HA -0.001 4.337 4.340 -0.002 0.000 0.211 61 L C 2.909 179.682 176.870 -0.162 0.000 1.099 61 L CA 0.962 55.606 54.840 -0.326 0.000 0.816 61 L CB -0.533 41.082 42.059 -0.740 0.000 0.952 61 L HN 0.397 nan 8.230 nan 0.000 0.455 62 S N 0.692 116.448 115.700 0.094 0.000 2.370 62 S HA -0.076 4.392 4.470 -0.002 0.000 0.226 62 S C -0.752 174.055 174.600 0.346 0.000 1.033 62 S CA 0.850 59.310 58.200 0.434 0.000 1.011 62 S CB -1.797 61.787 63.200 0.640 0.000 0.852 62 S HN 0.252 nan 8.310 nan 0.000 0.457 63 P HA 0.144 nan 4.420 nan 0.000 0.245 63 P C 0.708 178.045 177.300 0.061 0.000 1.212 63 P CA 0.512 63.662 63.100 0.084 0.000 0.774 63 P CB -0.005 31.708 31.700 0.021 0.000 0.999 64 Q N -1.611 118.200 119.800 0.020 0.000 2.396 64 Q HA 0.181 4.520 4.340 -0.002 0.000 0.209 64 Q C 0.581 176.558 176.000 -0.039 0.000 0.906 64 Q CA 0.365 56.206 55.803 0.063 0.000 0.927 64 Q CB -0.258 28.460 28.738 -0.032 0.000 1.069 64 Q HN 0.278 nan 8.270 nan 0.000 0.523 70 K N 0.815 121.171 120.400 -0.072 0.000 2.525 70 K HA 0.147 4.465 4.320 -0.002 0.000 0.192 70 K C 1.671 178.221 176.600 -0.083 0.000 1.029 70 K CA 0.408 56.637 56.287 -0.097 0.000 1.029 70 K CB -0.236 32.108 32.500 -0.260 0.000 0.814 70 K HN 0.460 nan 8.250 nan 0.000 0.503 71 V N 0.450 120.333 119.914 -0.051 0.000 2.913 71 V HA -0.199 3.919 4.120 -0.002 0.000 0.260 71 V C 0.969 176.887 176.094 -0.294 0.000 1.098 71 V CA 1.369 63.535 62.300 -0.223 0.000 1.121 71 V CB -0.456 31.106 31.823 -0.436 0.000 0.714 71 V HN 0.253 nan 8.190 nan 0.000 0.487 72 Y N -0.825 119.394 120.300 -0.135 0.000 2.490 72 Y HA 0.255 4.803 4.550 -0.002 0.000 0.281 72 Y C 1.049 176.908 175.900 -0.069 0.000 1.174 72 Y CA -0.202 57.842 58.100 -0.093 0.000 1.295 72 Y CB 0.102 38.535 38.460 -0.045 0.000 1.062 72 Y HN 0.012 nan 8.280 nan 0.000 0.522 73 V N 2.310 122.259 119.914 0.059 0.000 2.479 73 V HA -0.076 4.043 4.120 -0.002 0.000 0.281 73 V C 0.492 176.633 176.094 0.077 0.000 1.031 73 V CA -0.742 61.577 62.300 0.032 0.000 1.038 73 V CB 0.539 32.366 31.823 0.006 0.000 0.981 73 V HN 0.158 nan 8.190 nan 0.000 0.478 74 K N 4.469 124.877 120.400 0.014 0.000 2.436 74 K HA 0.088 4.407 4.320 -0.002 0.000 0.282 74 K C -0.618 175.952 176.600 -0.049 0.000 1.044 74 K CA 0.022 56.336 56.287 0.044 0.000 1.028 74 K CB 0.045 32.569 32.500 0.040 0.000 0.919 74 K HN 0.776 nan 8.250 nan 0.000 0.474 75 H N 3.979 123.060 119.070 0.019 0.000 2.495 75 H HA 0.339 4.894 4.556 -0.002 0.000 0.348 75 H C -2.043 173.284 175.328 -0.001 0.000 1.113 75 H CA -1.623 54.418 56.048 -0.011 0.000 1.195 75 H CB 1.319 31.047 29.762 -0.056 0.000 1.521 75 H HN 0.604 nan 8.280 nan 0.000 0.509 76 P HA 0.096 nan 4.420 nan 0.000 0.274 76 P C 0.312 177.644 177.300 0.054 0.000 1.237 76 P CA -0.377 62.751 63.100 0.048 0.000 0.793 76 P CB 1.049 32.755 31.700 0.009 0.000 0.977 77 A N 1.887 124.740 122.820 0.055 0.000 2.024 77 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 77 A C 1.469 179.073 177.584 0.033 0.000 1.164 77 A CA 1.884 53.949 52.037 0.046 0.000 0.643 77 A CB -1.023 18.002 19.000 0.043 0.000 0.806 77 A HN 0.699 nan 8.150 nan 0.000 0.451 78 D N -0.940 119.486 120.400 0.044 0.000 2.339 78 D HA 0.114 4.753 4.640 -0.002 0.000 0.217 78 D C 0.219 176.532 176.300 0.022 0.000 1.050 78 D CA -0.008 54.027 54.000 0.059 0.000 0.856 78 D CB -0.213 40.664 40.800 0.127 0.000 0.922 78 D HN 0.436 nan 8.370 nan 0.000 0.518 79 I N 1.456 121.990 120.570 -0.059 0.000 2.382 79 I HA 0.251 4.419 4.170 -0.002 0.000 0.285 79 I C -2.413 173.596 176.117 -0.180 0.000 1.007 79 I CA -2.391 58.797 61.300 -0.185 0.000 1.142 79 I CB 1.923 39.703 38.000 -0.366 0.000 1.289 79 I HN -0.390 nan 8.210 nan 0.000 0.453 80 P HA -0.070 nan 4.420 nan 0.000 0.262 80 P C -0.582 176.547 177.300 -0.286 0.000 1.182 80 P CA 0.113 63.116 63.100 -0.160 0.000 0.761 80 P CB 0.475 32.113 31.700 -0.103 0.000 0.795 81 D N 2.563 122.783 120.400 -0.301 0.000 2.557 81 D HA 0.021 4.660 4.640 -0.002 0.000 0.236 81 D C 0.824 176.943 176.300 -0.302 0.000 1.154 81 D CA -0.561 53.114 54.000 -0.543 0.000 0.985 81 D CB -0.328 40.190 40.800 -0.470 0.000 1.010 81 D HN 0.296 nan 8.370 nan 0.000 0.516 82 Y N 3.516 123.587 120.300 -0.382 0.000 2.114 82 Y HA -0.268 4.281 4.550 -0.003 0.000 0.282 82 Y C 1.734 177.429 175.900 -0.341 0.000 1.165 82 Y CA 1.917 59.842 58.100 -0.291 0.000 1.148 82 Y CB 0.246 38.550 38.460 -0.261 0.000 0.972 82 Y HN 0.188 nan 8.280 nan 0.000 0.504 83 K N -0.037 120.088 120.400 -0.459 0.000 2.057 83 K HA -0.156 4.162 4.320 -0.002 0.000 0.206 83 K C 2.123 178.562 176.600 -0.269 0.000 1.050 83 K CA 1.703 57.566 56.287 -0.707 0.000 0.935 83 K CB -0.146 31.851 32.500 -0.839 0.000 0.715 83 K HN 0.309 nan 8.250 nan 0.000 0.439 84 K N 0.834 121.134 120.400 -0.166 0.000 2.097 84 K HA -0.044 4.275 4.320 -0.002 0.000 0.205 84 K C 2.074 178.725 176.600 0.085 0.000 1.050 84 K CA 0.890 57.196 56.287 0.031 0.000 0.938 84 K CB -0.085 32.364 32.500 -0.086 0.000 0.718 84 K HN 0.081 nan 8.250 nan 0.000 0.442 85 L N 1.370 122.553 121.223 -0.068 0.000 2.191 85 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 85 L C 2.485 179.292 176.870 -0.105 0.000 1.103 85 L CA 1.148 55.950 54.840 -0.063 0.000 0.769 85 L CB -0.590 41.409 42.059 -0.099 0.000 0.908 85 L HN 0.249 nan 8.230 nan 0.000 0.438 86 S N -0.657 114.893 115.700 -0.249 0.000 2.474 86 S HA -0.076 4.392 4.470 -0.002 0.000 0.235 86 S C 0.667 175.067 174.600 -0.334 0.000 0.997 86 S CA 0.168 58.147 58.200 -0.369 0.000 0.949 86 S CB -0.545 62.324 63.200 -0.553 0.000 0.766 86 S HN 0.140 nan 8.310 nan 0.000 0.517 87 F N 2.587 122.554 119.950 0.028 0.000 2.380 87 F HA 0.403 4.929 4.527 -0.002 0.000 0.325 87 F C -0.825 175.003 175.800 0.047 0.000 1.136 87 F CA -2.133 55.920 58.000 0.088 0.000 1.171 87 F CB 0.524 39.624 39.000 0.168 0.000 1.230 87 F HN -0.068 nan 8.300 nan 0.000 0.554 88 P HA -0.096 nan 4.420 nan 0.000 0.229 88 P C 1.104 178.531 177.300 0.212 0.000 1.160 88 P CA 1.019 64.300 63.100 0.302 0.000 0.777 88 P CB 0.266 32.067 31.700 0.168 0.000 0.814 89 E N 0.423 120.645 120.200 0.036 0.000 2.051 89 E HA -0.029 4.319 4.350 -0.002 0.000 0.192 89 E C 1.313 177.827 176.600 -0.142 0.000 0.991 89 E CA 1.615 57.997 56.400 -0.030 0.000 0.799 89 E CB -0.453 29.213 29.700 -0.057 0.000 0.748 89 E HN 0.288 nan 8.360 nan 0.000 0.449 90 G N -0.156 108.358 108.800 -0.476 0.000 2.500 90 G HA2 -0.116 3.842 3.960 -0.002 0.000 0.209 90 G HA3 -0.116 3.842 3.960 -0.002 0.000 0.209 90 G C -0.586 174.102 174.900 -0.354 0.000 1.283 90 G CA -0.275 44.298 45.100 -0.879 0.000 0.960 90 G HN 0.287 nan 8.290 nan 0.000 0.528 91 F N -1.613 118.088 119.950 -0.416 0.000 2.711 91 F HA 0.902 5.427 4.527 -0.003 0.000 0.313 91 F C -0.668 175.092 175.800 -0.066 0.000 1.141 91 F CA -1.505 56.366 58.000 -0.216 0.000 0.941 91 F CB 1.137 40.006 39.000 -0.219 0.000 1.349 91 F HN 0.641 nan 8.300 nan 0.000 0.464 92 K N 1.734 122.163 120.400 0.047 0.000 2.208 92 K HA 0.524 4.842 4.320 -0.002 0.000 0.247 92 K C -1.490 175.233 176.600 0.206 0.000 0.953 92 K CA -0.728 55.513 56.287 -0.078 0.000 0.837 92 K CB 2.255 34.709 32.500 -0.076 0.000 1.131 92 K HN 0.807 nan 8.250 nan 0.000 0.431 93 W N 1.024 122.296 121.300 -0.048 0.000 3.033 93 W HA 0.562 5.221 4.660 -0.003 0.000 0.336 93 W C -1.078 175.363 176.519 -0.130 0.000 1.173 93 W CA -0.656 56.676 57.345 -0.022 0.000 1.185 93 W CB 1.004 30.524 29.460 0.100 0.000 1.425 93 W HN 0.510 nan 8.180 nan 0.000 0.536 94 E N 1.571 121.857 120.200 0.144 0.000 2.393 94 E HA 0.627 4.975 4.350 -0.002 0.000 0.273 94 E C -1.411 175.236 176.600 0.077 0.000 0.918 94 E CA -1.197 55.199 56.400 -0.007 0.000 0.773 94 E CB 3.805 33.450 29.700 -0.093 0.000 1.275 94 E HN 0.441 nan 8.360 nan 0.000 0.451 95 R N 0.852 121.356 120.500 0.008 0.000 2.643 95 R HA 0.448 4.787 4.340 -0.002 0.000 0.269 95 R C -1.983 174.224 176.300 -0.154 0.000 1.037 95 R CA -0.501 55.567 56.100 -0.054 0.000 0.894 95 R CB 1.749 32.081 30.300 0.053 0.000 1.238 95 R HN 0.304 nan 8.270 nan 0.000 0.459 96 V N 4.620 124.419 119.914 -0.193 0.000 2.459 96 V HA 0.502 4.620 4.120 -0.002 0.000 0.295 96 V C -0.030 175.879 176.094 -0.308 0.000 1.029 96 V CA -0.631 61.541 62.300 -0.213 0.000 0.874 96 V CB 1.705 33.436 31.823 -0.154 0.000 0.985 96 V HN 0.710 nan 8.190 nan 0.000 0.438 97 M N 4.637 124.037 119.600 -0.333 0.000 2.167 97 M HA 0.490 4.969 4.480 -0.002 0.000 0.333 97 M C -0.729 175.424 176.300 -0.245 0.000 1.030 97 M CA -0.375 54.662 55.300 -0.439 0.000 0.963 97 M CB 1.431 33.706 32.600 -0.541 0.000 1.589 97 M HN 0.529 nan 8.290 nan 0.000 0.431 98 N N 3.591 122.139 118.700 -0.254 0.000 2.501 98 N HA 0.417 5.156 4.740 -0.002 0.000 0.245 98 N C -1.381 174.027 175.510 -0.170 0.000 0.974 98 N CA -0.092 52.889 53.050 -0.116 0.000 0.941 98 N CB 0.946 39.386 38.487 -0.079 0.000 1.122 98 N HN 0.395 nan 8.380 nan 0.000 0.507 99 F N 0.848 120.764 119.950 -0.058 0.000 2.375 99 F HA 0.142 4.668 4.527 -0.003 0.000 0.333 99 F C 2.115 177.885 175.800 -0.050 0.000 1.104 99 F CA -0.737 57.222 58.000 -0.069 0.000 1.149 99 F CB 1.113 40.139 39.000 0.043 0.000 1.190 99 F HN 0.471 nan 8.300 nan 0.000 0.533 100 E N -0.122 120.124 120.200 0.078 0.000 2.268 100 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 100 E C 0.506 177.212 176.600 0.177 0.000 0.995 100 E CA 1.427 57.891 56.400 0.106 0.000 0.836 100 E CB -0.354 29.398 29.700 0.087 0.000 0.763 100 E HN 0.675 nan 8.360 nan 0.000 0.491 101 D N -0.439 120.136 120.400 0.292 0.000 2.342 101 D HA 0.127 4.766 4.640 -0.002 0.000 0.221 101 D C 1.256 177.631 176.300 0.125 0.000 1.101 101 D CA 0.387 54.526 54.000 0.230 0.000 0.837 101 D CB 0.612 41.587 40.800 0.292 0.000 0.938 101 D HN 0.345 nan 8.370 nan 0.000 0.508 102 G N -0.656 108.196 108.800 0.086 0.000 2.201 102 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.212 102 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.212 102 G C 0.711 175.517 174.900 -0.157 0.000 0.994 102 G CA -0.172 44.919 45.100 -0.015 0.000 0.644 102 G HN 0.737 nan 8.290 nan 0.000 0.508 103 G N -0.375 108.246 108.800 -0.298 0.000 2.414 103 G HA2 0.531 4.490 3.960 -0.002 0.000 0.236 103 G HA3 0.531 4.490 3.960 -0.002 0.000 0.236 103 G C -0.184 174.461 174.900 -0.426 0.000 1.293 103 G CA 0.806 45.299 45.100 -1.011 0.000 0.869 103 G HN 1.164 nan 8.290 nan 0.000 0.556 104 V N 2.367 121.996 119.914 -0.475 0.000 2.760 104 V HA 0.477 4.595 4.120 -0.002 0.000 0.309 104 V C -0.323 175.693 176.094 -0.130 0.000 1.077 104 V CA -0.690 61.527 62.300 -0.139 0.000 0.910 104 V CB 2.055 33.797 31.823 -0.134 0.000 1.008 104 V HN 0.618 nan 8.190 nan 0.000 0.424 105 V N 3.133 123.015 119.914 -0.054 0.000 2.604 105 V HA 0.753 4.871 4.120 -0.002 0.000 0.305 105 V C 0.100 176.022 176.094 -0.288 0.000 1.043 105 V CA -0.426 61.737 62.300 -0.229 0.000 0.888 105 V CB 2.460 34.104 31.823 -0.298 0.000 0.995 105 V HN 1.043 nan 8.190 nan 0.000 0.429 106 T N 1.315 115.667 114.554 -0.336 0.000 2.885 106 T HA 0.883 5.231 4.350 -0.002 0.000 0.285 106 T C -0.852 173.639 174.700 -0.348 0.000 1.019 106 T CA -0.723 61.206 62.100 -0.285 0.000 1.010 106 T CB 1.871 70.621 68.868 -0.196 0.000 1.022 106 T HN 0.419 nan 8.240 nan 0.000 0.466 107 V N 1.108 120.864 119.914 -0.262 0.000 2.841 107 V HA 0.816 4.934 4.120 -0.002 0.000 0.310 107 V C -0.117 175.799 176.094 -0.298 0.000 1.090 107 V CA -0.803 61.349 62.300 -0.247 0.000 0.930 107 V CB 1.996 33.740 31.823 -0.132 0.000 1.014 107 V HN 1.188 nan 8.190 nan 0.000 0.425 108 T N 3.090 117.422 114.554 -0.371 0.000 2.916 108 T HA 0.568 4.917 4.350 -0.002 0.000 0.298 108 T C -1.449 172.899 174.700 -0.586 0.000 1.031 108 T CA -0.346 61.495 62.100 -0.432 0.000 0.993 108 T CB 1.718 70.427 68.868 -0.265 0.000 1.045 108 T HN 0.771 nan 8.240 nan 0.000 0.454 109 Q N 3.086 122.414 119.800 -0.788 0.000 2.345 109 Q HA 0.331 4.670 4.340 -0.002 0.000 0.275 109 Q C -2.046 173.584 176.000 -0.617 0.000 1.063 109 Q CA -0.571 54.699 55.803 -0.889 0.000 0.819 109 Q CB 2.503 30.127 28.738 -1.857 0.000 1.356 109 Q HN 0.838 nan 8.270 nan 0.000 0.418 110 D N 1.323 121.488 120.400 -0.391 0.000 2.375 110 D HA 0.444 5.082 4.640 -0.002 0.000 0.247 110 D C -1.290 174.891 176.300 -0.198 0.000 1.061 110 D CA -0.162 53.676 54.000 -0.270 0.000 0.834 110 D CB 1.569 42.283 40.800 -0.144 0.000 1.247 110 D HN 0.366 nan 8.370 nan 0.000 0.489 111 S N 1.585 117.118 115.700 -0.278 0.000 2.596 111 S HA 0.482 4.950 4.470 -0.002 0.000 0.318 111 S C -0.266 174.404 174.600 0.117 0.000 1.097 111 S CA -0.702 57.459 58.200 -0.063 0.000 1.080 111 S CB 1.463 64.364 63.200 -0.498 0.000 0.991 111 S HN 0.558 nan 8.310 nan 0.000 0.471 112 S N 2.580 118.483 115.700 0.338 0.000 2.810 112 S HA 0.889 5.357 4.470 -0.002 0.000 0.315 112 S C -1.256 173.675 174.600 0.551 0.000 1.138 112 S CA -0.896 57.531 58.200 0.378 0.000 0.889 112 S CB 1.250 64.562 63.200 0.186 0.000 1.236 112 S HN 0.493 nan 8.310 nan 0.000 0.548 113 L N 0.704 122.169 121.223 0.405 0.000 2.470 113 L HA 0.623 4.962 4.340 -0.002 0.000 0.268 113 L C -1.244 175.691 176.870 0.108 0.000 0.964 113 L CA -0.139 54.842 54.840 0.236 0.000 0.839 113 L CB 1.932 44.138 42.059 0.245 0.000 1.276 113 L HN 0.976 nan 8.230 nan 0.000 0.403 114 Q N 4.153 123.969 119.800 0.026 0.000 2.337 114 Q HA 0.335 4.673 4.340 -0.002 0.000 0.260 114 Q C -1.165 174.821 176.000 -0.024 0.000 0.982 114 Q CA -0.399 55.414 55.803 0.017 0.000 0.734 114 Q CB 1.063 29.822 28.738 0.034 0.000 1.272 114 Q HN 0.781 nan 8.270 nan 0.000 0.461 115 D N 3.643 124.029 120.400 -0.024 0.000 2.686 115 D HA -0.220 4.419 4.640 -0.002 0.000 0.235 115 D C 0.668 176.927 176.300 -0.069 0.000 1.160 115 D CA 1.713 55.693 54.000 -0.033 0.000 0.645 115 D CB -1.138 39.653 40.800 -0.016 0.000 1.039 115 D HN 1.137 nan 8.370 nan 0.000 0.423 116 G N -1.158 107.570 108.800 -0.121 0.000 2.179 116 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.260 116 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.260 116 G C 0.422 175.148 174.900 -0.292 0.000 0.977 116 G CA 0.383 45.367 45.100 -0.193 0.000 0.641 116 G HN 0.824 nan 8.290 nan 0.000 0.533 117 C N 1.080 120.233 119.300 -0.246 0.000 2.379 117 C HA 0.796 5.255 4.460 -0.002 0.000 0.323 117 C C 0.448 175.308 174.990 -0.217 0.000 1.262 117 C CA -1.610 57.271 59.018 -0.228 0.000 1.581 117 C CB -0.419 27.269 27.740 -0.087 0.000 2.221 117 C HN 0.292 nan 8.230 nan 0.000 0.497 118 F N 5.822 125.719 119.950 -0.087 0.000 2.459 118 F HA 0.499 5.024 4.527 -0.003 0.000 0.346 118 F C 0.747 176.468 175.800 -0.130 0.000 1.128 118 F CA -0.191 57.738 58.000 -0.117 0.000 1.268 118 F CB 0.456 39.323 39.000 -0.221 0.000 1.161 118 F HN 0.270 nan 8.300 nan 0.000 0.583 119 I N 4.078 124.761 120.570 0.189 0.000 2.418 119 I HA 0.221 4.389 4.170 -0.002 0.000 0.287 119 I C -1.066 175.221 176.117 0.284 0.000 1.008 119 I CA -0.948 60.439 61.300 0.144 0.000 1.104 119 I CB 1.087 39.174 38.000 0.144 0.000 1.264 119 I HN 0.347 nan 8.210 nan 0.000 0.438 120 Y N 4.789 125.196 120.300 0.178 0.000 2.352 120 Y HA 0.517 5.066 4.550 -0.003 0.000 0.339 120 Y C 0.142 176.091 175.900 0.082 0.000 0.992 120 Y CA -1.639 56.519 58.100 0.097 0.000 1.100 120 Y CB 1.762 40.296 38.460 0.124 0.000 1.192 120 Y HN 0.348 nan 8.280 nan 0.000 0.458 121 K N 2.910 123.399 120.400 0.149 0.000 2.463 121 K HA 0.719 5.037 4.320 -0.002 0.000 0.255 121 K C -1.497 175.069 176.600 -0.056 0.000 0.942 121 K CA -0.747 55.576 56.287 0.061 0.000 0.814 121 K CB 2.484 34.995 32.500 0.018 0.000 1.122 121 K HN 0.313 nan 8.250 nan 0.000 0.425 122 V N 2.590 122.487 119.914 -0.030 0.000 2.604 122 V HA 0.444 4.563 4.120 -0.002 0.000 0.305 122 V C -0.536 175.507 176.094 -0.085 0.000 1.043 122 V CA -0.991 61.233 62.300 -0.127 0.000 0.888 122 V CB 1.826 33.602 31.823 -0.079 0.000 0.995 122 V HN 0.660 nan 8.190 nan 0.000 0.429 123 K N 3.339 123.662 120.400 -0.127 0.000 2.316 123 K HA 0.715 5.033 4.320 -0.002 0.000 0.251 123 K C -1.719 174.877 176.600 -0.007 0.000 0.934 123 K CA -0.609 55.638 56.287 -0.068 0.000 0.802 123 K CB 2.730 35.174 32.500 -0.094 0.000 1.171 123 K HN 0.573 nan 8.250 nan 0.000 0.426 124 F N 3.658 123.513 119.950 -0.159 0.000 2.588 124 F HA 0.497 5.022 4.527 -0.002 0.000 0.318 124 F C -1.645 174.095 175.800 -0.100 0.000 1.155 124 F CA -0.695 57.235 58.000 -0.115 0.000 0.967 124 F CB 0.967 39.925 39.000 -0.071 0.000 1.236 124 F HN 0.354 nan 8.300 nan 0.000 0.455 125 I N 5.431 125.894 120.570 -0.178 0.000 2.439 125 I HA 0.576 4.744 4.170 -0.002 0.000 0.285 125 I C -0.061 175.932 176.117 -0.206 0.000 1.021 125 I CA -0.791 60.459 61.300 -0.084 0.000 1.091 125 I CB 1.946 39.897 38.000 -0.081 0.000 1.242 125 I HN 0.788 nan 8.210 nan 0.000 0.439 126 G N 5.676 114.487 108.800 0.018 0.000 2.470 126 G HA2 0.716 4.674 3.960 -0.002 0.000 0.320 126 G HA3 0.716 4.674 3.960 -0.002 0.000 0.320 126 G C -0.901 174.095 174.900 0.160 0.000 1.245 126 G CA -0.532 44.639 45.100 0.119 0.000 0.935 126 G HN 0.514 nan 8.290 nan 0.000 0.476 127 V N 0.176 120.092 119.914 0.003 0.000 3.159 127 V HA 0.785 4.904 4.120 -0.002 0.000 0.308 127 V C 0.397 176.345 176.094 -0.244 0.000 1.190 127 V CA -0.944 61.331 62.300 -0.042 0.000 1.037 127 V CB 1.776 33.565 31.823 -0.056 0.000 1.060 127 V HN 0.872 nan 8.190 nan 0.000 0.437 128 N N -0.373 118.248 118.700 -0.131 0.000 2.782 128 N HA -0.190 4.549 4.740 -0.002 0.000 0.251 128 N C -0.760 174.610 175.510 -0.234 0.000 1.101 128 N CA 1.053 54.002 53.050 -0.168 0.000 0.764 128 N CB -1.577 36.800 38.487 -0.183 0.000 1.122 128 N HN 0.756 nan 8.380 nan 0.000 0.561 129 F N 1.059 120.975 119.950 -0.057 0.000 2.467 129 F HA 0.311 4.836 4.527 -0.002 0.000 0.362 129 F C -1.264 174.514 175.800 -0.038 0.000 1.090 129 F CA -1.569 56.389 58.000 -0.070 0.000 1.202 129 F CB 0.282 39.203 39.000 -0.132 0.000 1.113 129 F HN -0.055 nan 8.300 nan 0.000 0.541 130 P HA -0.011 nan 4.420 nan 0.000 0.265 130 P C 0.578 177.920 177.300 0.069 0.000 1.193 130 P CA 0.173 63.321 63.100 0.080 0.000 0.765 130 P CB 0.742 32.479 31.700 0.062 0.000 0.823 131 S N 1.518 117.247 115.700 0.048 0.000 2.419 131 S HA -0.198 4.271 4.470 -0.002 0.000 0.233 131 S C 0.981 175.585 174.600 0.007 0.000 1.016 131 S CA 1.540 59.759 58.200 0.032 0.000 0.974 131 S CB -0.851 62.366 63.200 0.029 0.000 0.786 131 S HN 0.551 nan 8.310 nan 0.000 0.492 132 D N 0.816 121.217 120.400 0.003 0.000 2.363 132 D HA 0.337 4.976 4.640 -0.002 0.000 0.214 132 D C 0.884 177.162 176.300 -0.037 0.000 1.093 132 D CA 0.018 54.009 54.000 -0.016 0.000 0.837 132 D CB -0.400 40.395 40.800 -0.008 0.000 0.948 132 D HN 0.449 nan 8.370 nan 0.000 0.507 133 G N 1.136 109.914 108.800 -0.038 0.000 2.580 133 G HA2 0.328 4.287 3.960 -0.002 0.000 0.278 133 G HA3 0.328 4.287 3.960 -0.002 0.000 0.278 133 G C -1.385 173.408 174.900 -0.177 0.000 1.212 133 G CA -1.242 43.804 45.100 -0.089 0.000 0.939 133 G HN -0.102 nan 8.290 nan 0.000 0.513 134 P HA -0.073 nan 4.420 nan 0.000 0.220 134 P C 1.907 179.025 177.300 -0.304 0.000 1.148 134 P CA 0.462 63.342 63.100 -0.367 0.000 0.803 134 P CB 0.135 31.474 31.700 -0.603 0.000 0.782 135 V N -0.013 119.712 119.914 -0.314 0.000 2.283 135 V HA -0.188 3.931 4.120 -0.002 0.000 0.243 135 V C 2.563 178.533 176.094 -0.207 0.000 1.039 135 V CA 1.735 63.861 62.300 -0.289 0.000 1.016 135 V CB -1.083 30.403 31.823 -0.561 0.000 0.650 135 V HN 0.026 nan 8.190 nan 0.000 0.449 136 M N -0.570 118.932 119.600 -0.163 0.000 2.394 136 M HA -0.020 4.459 4.480 -0.002 0.000 0.264 136 M C 1.794 178.047 176.300 -0.079 0.000 1.073 136 M CA 1.190 56.440 55.300 -0.082 0.000 1.111 136 M CB -0.902 31.677 32.600 -0.034 0.000 1.401 136 M HN 0.338 nan 8.290 nan 0.000 0.448 137 Q N 0.555 120.294 119.800 -0.101 0.000 2.319 137 Q HA 0.131 4.469 4.340 -0.002 0.000 0.202 137 Q C -0.171 175.763 176.000 -0.110 0.000 0.896 137 Q CA 0.016 55.763 55.803 -0.092 0.000 0.942 137 Q CB 0.235 28.924 28.738 -0.082 0.000 1.083 137 Q HN 0.455 nan 8.270 nan 0.000 0.510 138 K N 1.100 121.416 120.400 -0.139 0.000 3.419 138 K HA -0.159 4.159 4.320 -0.002 0.000 0.272 138 K C 0.134 176.652 176.600 -0.136 0.000 0.973 138 K CA 0.310 56.501 56.287 -0.162 0.000 0.749 138 K CB -0.590 31.803 32.500 -0.178 0.000 1.403 138 K HN 0.030 nan 8.250 nan 0.000 0.456 139 K N -0.010 120.306 120.400 -0.140 0.000 2.399 139 K HA 0.029 4.347 4.320 -0.002 0.000 0.204 139 K C 0.737 177.272 176.600 -0.110 0.000 1.023 139 K CA 0.396 56.613 56.287 -0.116 0.000 1.127 139 K CB 0.791 33.218 32.500 -0.122 0.000 0.856 139 K HN 0.559 nan 8.250 nan 0.000 0.514 140 T N -0.932 113.549 114.554 -0.121 0.000 2.929 140 T HA 0.603 4.951 4.350 -0.002 0.000 0.284 140 T C 0.494 175.142 174.700 -0.086 0.000 1.014 140 T CA -0.892 61.145 62.100 -0.106 0.000 1.051 140 T CB 1.142 69.935 68.868 -0.125 0.000 1.028 140 T HN 0.167 nan 8.240 nan 0.000 0.485 141 M N 0.314 119.876 119.600 -0.063 0.000 3.568 141 M HA 0.621 5.100 4.480 -0.002 0.000 0.386 141 M C 0.190 176.491 176.300 0.003 0.000 1.765 141 M CA -0.604 54.688 55.300 -0.013 0.000 0.568 141 M CB 0.326 32.931 32.600 0.010 0.000 1.428 141 M HN 1.305 nan 8.290 nan 0.000 0.493 142 G N 0.156 108.929 108.800 -0.045 0.000 2.662 142 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.686 142 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.686 142 G C -1.508 173.357 174.900 -0.057 0.000 1.271 142 G CA -1.077 44.022 45.100 -0.001 0.000 0.816 142 G HN 0.625 nan 8.290 nan 0.000 0.608 143 W N 0.824 122.216 121.300 0.153 0.000 2.313 143 W HA 0.570 5.229 4.660 -0.002 0.000 0.328 143 W C 0.926 177.506 176.519 0.103 0.000 1.197 143 W CA -0.542 56.877 57.345 0.123 0.000 1.235 143 W CB 0.747 30.257 29.460 0.083 0.000 1.158 143 W HN 0.496 nan 8.180 nan 0.000 0.578 144 E N 3.562 123.978 120.200 0.360 0.000 2.404 144 E HA 0.050 4.398 4.350 -0.002 0.000 0.261 144 E C -1.801 174.905 176.600 0.175 0.000 1.074 144 E CA -1.308 55.231 56.400 0.232 0.000 0.917 144 E CB -0.294 29.509 29.700 0.170 0.000 0.965 144 E HN 0.076 nan 8.360 nan 0.000 0.433 145 P HA -0.046 nan 4.420 nan 0.000 0.269 145 P C -0.420 176.874 177.300 -0.010 0.000 1.217 145 P CA 0.118 63.245 63.100 0.044 0.000 0.783 145 P CB 0.657 32.380 31.700 0.037 0.000 0.898 146 S N -0.144 115.513 115.700 -0.072 0.000 2.685 146 S HA 0.707 5.176 4.470 -0.002 0.000 0.282 146 S C -0.938 173.589 174.600 -0.121 0.000 1.159 146 S CA -0.615 57.514 58.200 -0.118 0.000 0.833 146 S CB 1.421 64.483 63.200 -0.229 0.000 1.151 146 S HN 0.359 nan 8.310 nan 0.000 0.485 147 T N 1.234 115.719 114.554 -0.114 0.000 2.965 147 T HA 0.416 4.764 4.350 -0.002 0.000 0.306 147 T C -1.128 173.537 174.700 -0.058 0.000 0.991 147 T CA -0.449 61.604 62.100 -0.078 0.000 1.001 147 T CB 1.211 70.035 68.868 -0.073 0.000 0.984 147 T HN 0.719 nan 8.240 nan 0.000 0.446 148 E N 2.573 122.711 120.200 -0.104 0.000 2.283 148 E HA 0.318 4.667 4.350 -0.002 0.000 0.278 148 E C -0.139 176.349 176.600 -0.186 0.000 1.027 148 E CA -0.861 55.445 56.400 -0.157 0.000 0.843 148 E CB 0.729 30.296 29.700 -0.222 0.000 1.062 148 E HN 0.259 nan 8.360 nan 0.000 0.401 149 R N 5.161 125.513 120.500 -0.247 0.000 2.229 149 R HA 0.300 4.639 4.340 -0.002 0.000 0.332 149 R C -1.546 174.453 176.300 -0.502 0.000 0.989 149 R CA -0.540 55.226 56.100 -0.556 0.000 0.842 149 R CB -0.048 30.060 30.300 -0.319 0.000 1.119 149 R HN 0.458 nan 8.270 nan 0.000 0.456 150 L N 5.778 126.567 121.223 -0.723 0.000 2.333 150 L HA 0.627 4.966 4.340 -0.002 0.000 0.269 150 L C -0.831 175.802 176.870 -0.394 0.000 1.010 150 L CA -0.864 53.647 54.840 -0.549 0.000 0.818 150 L CB 1.523 43.184 42.059 -0.664 0.000 1.306 150 L HN 0.607 nan 8.230 nan 0.000 0.430 151 Y N -0.127 120.020 120.300 -0.254 0.000 2.641 151 Y HA 0.734 5.283 4.550 -0.003 0.000 0.333 151 Y C -3.145 172.717 175.900 -0.064 0.000 1.174 151 Y CA -2.751 55.283 58.100 -0.111 0.000 1.057 151 Y CB 0.760 39.195 38.460 -0.041 0.000 1.322 151 Y HN 0.313 nan 8.280 nan 0.000 0.457 152 P HA 0.453 nan 4.420 nan 0.000 0.284 152 P C -1.220 176.117 177.300 0.061 0.000 1.253 152 P CA -0.269 62.786 63.100 -0.075 0.000 0.800 152 P CB 2.114 33.792 31.700 -0.037 0.000 0.961 153 R N 2.000 122.489 120.500 -0.018 0.000 2.579 153 R HA 0.250 4.588 4.340 -0.002 0.000 0.260 153 R C -0.945 175.358 176.300 0.006 0.000 1.103 153 R CA -0.300 55.837 56.100 0.062 0.000 0.942 153 R CB 0.731 31.140 30.300 0.181 0.000 1.251 153 R HN 0.396 nan 8.270 nan 0.000 0.450 154 D N 2.614 123.025 120.400 0.018 0.000 2.945 154 D HA -0.150 4.489 4.640 -0.002 0.000 0.225 154 D C 0.666 176.966 176.300 -0.000 0.000 1.158 154 D CA 2.488 56.493 54.000 0.009 0.000 0.805 154 D CB -0.972 39.834 40.800 0.009 0.000 1.098 154 D HN 1.112 nan 8.370 nan 0.000 0.426 155 G N -2.014 106.781 108.800 -0.009 0.000 2.166 155 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.260 155 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.260 155 G C 0.573 175.463 174.900 -0.017 0.000 0.986 155 G CA 1.345 46.441 45.100 -0.006 0.000 0.683 155 G HN 1.492 nan 8.290 nan 0.000 0.527 156 V N -3.484 116.389 119.914 -0.067 0.000 3.145 156 V HA 0.935 5.054 4.120 -0.002 0.000 0.311 156 V C -0.070 175.850 176.094 -0.290 0.000 1.238 156 V CA -1.360 60.872 62.300 -0.114 0.000 1.066 156 V CB 2.005 33.830 31.823 0.003 0.000 1.144 156 V HN 0.851 nan 8.190 nan 0.000 0.465 157 L N 1.462 122.479 121.223 -0.343 0.000 2.307 157 L HA 0.710 5.048 4.340 -0.002 0.000 0.284 157 L C -0.270 176.494 176.870 -0.177 0.000 1.023 157 L CA -0.068 54.562 54.840 -0.350 0.000 0.810 157 L CB 1.052 42.835 42.059 -0.460 0.000 1.231 157 L HN 0.859 nan 8.230 nan 0.000 0.423 158 K N 3.331 123.462 120.400 -0.447 0.000 2.340 158 K HA 0.917 5.235 4.320 -0.002 0.000 0.244 158 K C -0.780 175.498 176.600 -0.537 0.000 0.973 158 K CA -0.994 54.986 56.287 -0.510 0.000 0.828 158 K CB 2.228 34.328 32.500 -0.666 0.000 1.226 158 K HN 0.796 nan 8.250 nan 0.000 0.437 159 G N 1.189 109.828 108.800 -0.268 0.000 2.720 159 G HA2 0.507 4.465 3.960 -0.002 0.000 0.295 159 G HA3 0.507 4.465 3.960 -0.002 0.000 0.295 159 G C -1.631 173.214 174.900 -0.092 0.000 1.437 159 G CA -0.489 44.511 45.100 -0.168 0.000 0.886 159 G HN 0.417 nan 8.290 nan 0.000 0.509 160 E N -0.513 119.637 120.200 -0.083 0.000 2.343 160 E HA 0.753 5.101 4.350 -0.002 0.000 0.270 160 E C -0.615 175.890 176.600 -0.158 0.000 0.895 160 E CA -0.601 55.739 56.400 -0.100 0.000 0.767 160 E CB 2.821 32.464 29.700 -0.096 0.000 1.248 160 E HN 0.524 nan 8.360 nan 0.000 0.440 161 I N 0.582 121.034 120.570 -0.197 0.000 2.656 161 I HA 0.329 4.498 4.170 -0.002 0.000 0.292 161 I C -0.959 174.975 176.117 -0.305 0.000 1.144 161 I CA -0.872 60.281 61.300 -0.245 0.000 1.038 161 I CB 1.946 39.746 38.000 -0.332 0.000 1.244 161 I HN 0.458 nan 8.210 nan 0.000 0.420 162 H N 4.961 123.975 119.070 -0.093 0.000 2.741 162 H HA 0.383 4.938 4.556 -0.003 0.000 0.282 162 H C -0.636 174.624 175.328 -0.113 0.000 1.122 162 H CA -0.272 55.730 56.048 -0.077 0.000 1.293 162 H CB 0.810 30.542 29.762 -0.050 0.000 1.415 162 H HN 0.358 nan 8.280 nan 0.000 0.472 163 K N 1.688 122.071 120.400 -0.029 0.000 2.245 163 K HA 0.863 5.182 4.320 -0.002 0.000 0.234 163 K C -0.812 175.889 176.600 0.168 0.000 1.021 163 K CA -1.161 55.106 56.287 -0.033 0.000 0.898 163 K CB 1.915 34.191 32.500 -0.373 0.000 1.163 163 K HN 0.530 nan 8.250 nan 0.000 0.459 164 A N 1.444 124.459 122.820 0.324 0.000 2.488 164 A HA 0.448 4.767 4.320 -0.002 0.000 0.295 164 A C -1.448 176.327 177.584 0.319 0.000 1.045 164 A CA -0.723 51.481 52.037 0.278 0.000 0.703 164 A CB 0.738 19.819 19.000 0.134 0.000 1.271 164 A HN 0.558 nan 8.150 nan 0.000 0.400 165 L N 2.374 123.665 121.223 0.114 0.000 2.292 165 L HA 0.367 4.705 4.340 -0.002 0.000 0.284 165 L C 0.311 177.241 176.870 0.100 0.000 1.065 165 L CA -0.495 54.290 54.840 -0.091 0.000 0.806 165 L CB 1.477 43.403 42.059 -0.222 0.000 1.175 165 L HN 0.692 nan 8.230 nan 0.000 0.431 166 K N 4.116 124.538 120.400 0.037 0.000 2.368 166 K HA 0.350 4.668 4.320 -0.002 0.000 0.282 166 K C -0.711 175.852 176.600 -0.063 0.000 1.035 166 K CA -0.224 56.035 56.287 -0.047 0.000 0.973 166 K CB 0.766 33.247 32.500 -0.031 0.000 0.957 166 K HN 0.427 nan 8.250 nan 0.000 0.474 167 L N 3.632 124.799 121.223 -0.093 0.000 2.334 167 L HA 0.153 4.492 4.340 -0.002 0.000 0.277 167 L C 1.446 178.276 176.870 -0.067 0.000 1.075 167 L CA -0.292 54.508 54.840 -0.067 0.000 0.804 167 L CB 1.069 43.096 42.059 -0.053 0.000 1.174 167 L HN 0.618 nan 8.230 nan 0.000 0.438 168 K N 0.760 121.128 120.400 -0.054 0.000 2.103 168 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 168 K C 0.258 176.838 176.600 -0.034 0.000 1.048 168 K CA 1.382 57.647 56.287 -0.037 0.000 0.930 168 K CB 0.087 32.569 32.500 -0.031 0.000 0.716 168 K HN 0.586 nan 8.250 nan 0.000 0.444 169 D N -0.258 120.119 120.400 -0.038 0.000 2.427 169 D HA 0.171 4.809 4.640 -0.002 0.000 0.224 169 D C 0.179 176.459 176.300 -0.035 0.000 1.157 169 D CA 0.319 54.301 54.000 -0.030 0.000 0.828 169 D CB 0.608 41.393 40.800 -0.024 0.000 0.974 169 D HN 0.326 nan 8.370 nan 0.000 0.498 170 G N -0.521 108.247 108.800 -0.055 0.000 2.629 170 G HA2 0.417 4.375 3.960 -0.002 0.000 0.686 170 G HA3 0.417 4.375 3.960 -0.002 0.000 0.686 170 G C 0.227 175.073 174.900 -0.090 0.000 1.232 170 G CA -0.423 44.632 45.100 -0.074 0.000 0.803 170 G HN 0.755 nan 8.290 nan 0.000 0.638 171 G N -0.088 108.625 108.800 -0.146 0.000 2.728 171 G HA2 0.391 4.349 3.960 -0.002 0.000 0.294 171 G HA3 0.391 4.349 3.960 -0.002 0.000 0.294 171 G C -0.541 174.179 174.900 -0.300 0.000 1.342 171 G CA 0.612 45.640 45.100 -0.119 0.000 0.866 171 G HN 2.081 nan 8.290 nan 0.000 0.534 172 H N -1.709 117.413 119.070 0.087 0.000 2.821 172 H HA 0.643 5.197 4.556 -0.002 0.000 0.373 172 H C -1.093 174.354 175.328 0.198 0.000 1.165 172 H CA -0.430 55.688 56.048 0.118 0.000 1.154 172 H CB 1.992 31.810 29.762 0.094 0.000 1.765 172 H HN 0.759 nan 8.280 nan 0.000 0.549 173 Y N 2.568 122.979 120.300 0.186 0.000 2.326 173 Y HA 0.418 4.966 4.550 -0.002 0.000 0.331 173 Y C -1.698 174.323 175.900 0.202 0.000 0.962 173 Y CA -1.075 57.124 58.100 0.164 0.000 1.167 173 Y CB 0.518 39.053 38.460 0.126 0.000 1.148 173 Y HN 0.484 nan 8.280 nan 0.000 0.463 174 L N 6.796 127.977 121.223 -0.069 0.000 2.334 174 L HA 0.735 5.074 4.340 -0.002 0.000 0.277 174 L C -0.822 175.923 176.870 -0.209 0.000 1.075 174 L CA -1.131 53.668 54.840 -0.069 0.000 0.804 174 L CB 1.302 43.368 42.059 0.011 0.000 1.174 174 L HN 0.388 nan 8.230 nan 0.000 0.438 175 V N 1.655 121.518 119.914 -0.085 0.000 2.668 175 V HA 0.287 4.406 4.120 -0.002 0.000 0.304 175 V C -0.447 175.646 176.094 -0.002 0.000 1.071 175 V CA -0.707 61.480 62.300 -0.188 0.000 0.894 175 V CB 1.932 33.655 31.823 -0.167 0.000 1.008 175 V HN 0.768 nan 8.190 nan 0.000 0.425 176 E N 3.449 123.622 120.200 -0.044 0.000 2.174 176 E HA 0.520 4.869 4.350 -0.002 0.000 0.282 176 E C -1.688 174.952 176.600 0.068 0.000 0.992 176 E CA -0.527 55.875 56.400 0.004 0.000 0.803 176 E CB 0.993 30.672 29.700 -0.035 0.000 1.090 176 E HN 0.462 nan 8.360 nan 0.000 0.396 177 F N 3.132 122.931 119.950 -0.252 0.000 2.421 177 F HA 0.407 4.932 4.527 -0.003 0.000 0.337 177 F C 0.181 175.854 175.800 -0.210 0.000 1.105 177 F CA -0.744 57.115 58.000 -0.236 0.000 1.049 177 F CB 1.502 40.348 39.000 -0.257 0.000 1.139 177 F HN 0.266 nan 8.300 nan 0.000 0.479 178 K N 2.344 122.704 120.400 -0.067 0.000 2.545 178 K HA 0.589 4.908 4.320 -0.002 0.000 0.252 178 K C -1.072 175.445 176.600 -0.138 0.000 0.948 178 K CA -0.579 55.654 56.287 -0.090 0.000 0.827 178 K CB 2.099 34.545 32.500 -0.089 0.000 1.128 178 K HN 0.510 nan 8.250 nan 0.000 0.429 179 S N 2.276 117.865 115.700 -0.186 0.000 2.566 179 S HA 0.633 5.101 4.470 -0.002 0.000 0.298 179 S C -0.635 173.671 174.600 -0.491 0.000 1.083 179 S CA -0.779 57.207 58.200 -0.357 0.000 0.978 179 S CB 1.095 63.994 63.200 -0.502 0.000 1.073 179 S HN 0.383 nan 8.310 nan 0.000 0.491 180 I N 2.079 122.328 120.570 -0.536 0.000 2.499 180 I HA 0.391 4.559 4.170 -0.002 0.000 0.288 180 I C -1.634 174.243 176.117 -0.399 0.000 1.048 180 I CA -0.413 60.652 61.300 -0.391 0.000 1.062 180 I CB 1.259 39.160 38.000 -0.166 0.000 1.238 180 I HN 0.519 nan 8.210 nan 0.000 0.426 181 Y N 6.178 126.533 120.300 0.092 0.000 2.328 181 Y HA 0.708 5.256 4.550 -0.003 0.000 0.336 181 Y C -0.398 175.679 175.900 0.295 0.000 0.960 181 Y CA -0.974 57.271 58.100 0.242 0.000 1.134 181 Y CB 1.622 40.166 38.460 0.139 0.000 1.166 181 Y HN 0.401 nan 8.280 nan 0.000 0.464 182 M N 3.304 123.171 119.600 0.444 0.000 1.999 182 M HA 0.582 5.060 4.480 -0.002 0.000 0.299 182 M C -0.138 176.307 176.300 0.242 0.000 0.900 182 M CA -0.407 55.077 55.300 0.307 0.000 0.904 182 M CB 1.339 34.035 32.600 0.159 0.000 1.477 182 M HN 0.665 nan 8.290 nan 0.000 0.403 183 A N 2.289 125.183 122.820 0.124 0.000 2.483 183 A HA 0.234 4.552 4.320 -0.002 0.000 0.238 183 A C 0.951 178.513 177.584 -0.036 0.000 1.070 183 A CA -0.071 51.885 52.037 -0.135 0.000 0.770 183 A CB 0.422 19.081 19.000 -0.568 0.000 1.008 183 A HN 0.917 nan 8.150 nan 0.000 0.497 184 K N 0.196 120.553 120.400 -0.071 0.000 2.211 184 K HA -0.041 4.277 4.320 -0.002 0.000 0.203 184 K C 0.211 176.787 176.600 -0.040 0.000 1.050 184 K CA 1.019 57.277 56.287 -0.048 0.000 0.945 184 K CB 0.001 32.462 32.500 -0.065 0.000 0.732 184 K HN 0.460 nan 8.250 nan 0.000 0.451 185 K N 0.165 120.528 120.400 -0.061 0.000 2.340 185 K HA 0.273 4.592 4.320 -0.002 0.000 0.244 185 K C -2.696 173.893 176.600 -0.019 0.000 0.973 185 K CA -2.428 53.838 56.287 -0.034 0.000 0.828 185 K CB 1.276 33.753 32.500 -0.039 0.000 1.226 185 K HN -0.327 nan 8.250 nan 0.000 0.437 186 P HA 0.012 nan 4.420 nan 0.000 0.235 186 P C 0.175 177.513 177.300 0.063 0.000 1.765 186 P CA -0.293 62.845 63.100 0.063 0.000 1.034 186 P CB -0.276 31.453 31.700 0.050 0.000 1.984 187 V N -0.989 118.947 119.914 0.036 0.000 3.319 187 V HA 0.153 4.271 4.120 -0.002 0.000 0.303 187 V C 0.653 176.834 176.094 0.144 0.000 1.094 187 V CA -0.821 61.492 62.300 0.021 0.000 1.106 187 V CB 0.211 31.972 31.823 -0.104 0.000 1.099 187 V HN 0.191 nan 8.190 nan 0.000 0.476 188 Q N 0.704 120.560 119.800 0.093 0.000 2.330 188 Q HA 0.372 4.711 4.340 -0.002 0.000 0.279 188 Q C -0.833 175.245 176.000 0.130 0.000 1.024 188 Q CA -0.112 55.742 55.803 0.085 0.000 0.900 188 Q CB 0.616 29.372 28.738 0.030 0.000 1.221 188 Q HN 0.734 nan 8.270 nan 0.000 0.396 189 L N 6.495 127.733 121.223 0.024 0.000 2.343 189 L HA 0.534 4.873 4.340 -0.002 0.000 0.275 189 L C -1.830 174.983 176.870 -0.095 0.000 1.056 189 L CA -2.022 52.752 54.840 -0.110 0.000 0.804 189 L CB 1.046 42.993 42.059 -0.187 0.000 1.203 189 L HN 0.697 nan 8.230 nan 0.000 0.440 190 P HA 0.227 nan 4.420 nan 0.000 0.282 190 P C -0.314 176.964 177.300 -0.037 0.000 1.287 190 P CA -0.346 62.668 63.100 -0.144 0.000 0.792 190 P CB 0.904 32.403 31.700 -0.334 0.000 1.163 191 G N -1.255 107.562 108.800 0.028 0.000 2.773 191 G HA2 0.199 4.158 3.960 -0.002 0.000 0.186 191 G HA3 0.199 4.158 3.960 -0.002 0.000 0.186 191 G C -1.080 173.975 174.900 0.258 0.000 1.411 191 G CA -0.483 44.700 45.100 0.139 0.000 1.054 191 G HN 0.467 nan 8.290 nan 0.000 0.579 192 Y N 1.211 121.606 120.300 0.159 0.000 2.496 192 Y HA 0.452 5.001 4.550 -0.002 0.000 0.334 192 Y C -0.131 175.902 175.900 0.222 0.000 1.080 192 Y CA 0.071 58.261 58.100 0.151 0.000 1.355 192 Y CB 0.026 38.540 38.460 0.090 0.000 1.193 192 Y HN 0.533 nan 8.280 nan 0.000 0.523 193 Y N 3.140 123.278 120.300 -0.269 0.000 2.853 193 Y HA 0.642 5.191 4.550 -0.002 0.000 0.326 193 Y C -2.492 173.118 175.900 -0.484 0.000 1.384 193 Y CA -2.305 55.693 58.100 -0.169 0.000 1.077 193 Y CB 0.834 39.264 38.460 -0.050 0.000 1.395 193 Y HN 0.376 nan 8.280 nan 0.000 0.451 194 Y N 0.104 120.232 120.300 -0.288 0.000 2.512 194 Y HA 0.720 5.268 4.550 -0.003 0.000 0.348 194 Y C -1.014 174.635 175.900 -0.418 0.000 0.990 194 Y CA -1.320 56.550 58.100 -0.384 0.000 1.033 194 Y CB 2.597 40.954 38.460 -0.173 0.000 1.259 194 Y HN 0.560 nan 8.280 nan 0.000 0.461 195 V N 3.025 122.788 119.914 -0.251 0.000 2.483 195 V HA 0.290 4.408 4.120 -0.002 0.000 0.297 195 V C -0.985 175.025 176.094 -0.141 0.000 1.027 195 V CA -1.011 61.159 62.300 -0.217 0.000 0.855 195 V CB 1.538 33.184 31.823 -0.296 0.000 0.995 195 V HN 0.678 nan 8.190 nan 0.000 0.424 196 D N 3.086 123.420 120.400 -0.110 0.000 2.264 196 D HA 0.570 5.209 4.640 -0.002 0.000 0.250 196 D C -0.192 176.048 176.300 -0.099 0.000 1.113 196 D CA 0.186 54.129 54.000 -0.096 0.000 0.871 196 D CB 1.844 42.600 40.800 -0.074 0.000 1.167 196 D HN 0.517 nan 8.370 nan 0.000 0.447 197 S N 1.466 117.105 115.700 -0.103 0.000 2.569 197 S HA 0.565 5.033 4.470 -0.002 0.000 0.280 197 S C -0.485 174.081 174.600 -0.056 0.000 1.111 197 S CA -0.945 57.197 58.200 -0.097 0.000 0.887 197 S CB 2.689 65.798 63.200 -0.151 0.000 1.095 197 S HN 0.370 nan 8.310 nan 0.000 0.476 198 K N 1.868 122.259 120.400 -0.015 0.000 2.601 198 K HA 0.513 4.831 4.320 -0.002 0.000 0.249 198 K C -2.084 174.568 176.600 0.087 0.000 0.966 198 K CA -0.639 55.678 56.287 0.050 0.000 0.827 198 K CB 1.067 33.622 32.500 0.091 0.000 1.178 198 K HN 0.463 nan 8.250 nan 0.000 0.437 199 L N 4.009 125.300 121.223 0.114 0.000 2.296 199 L HA 0.546 4.884 4.340 -0.002 0.000 0.286 199 L C -1.437 175.599 176.870 0.276 0.000 1.023 199 L CA 0.091 55.035 54.840 0.173 0.000 0.812 199 L CB 1.404 43.545 42.059 0.136 0.000 1.223 199 L HN 0.608 nan 8.230 nan 0.000 0.421 200 D N 5.698 126.278 120.400 0.301 0.000 2.498 200 D HA 0.368 5.006 4.640 -0.002 0.000 0.247 200 D C -0.411 176.068 176.300 0.298 0.000 1.070 200 D CA -0.231 53.943 54.000 0.291 0.000 0.842 200 D CB 2.463 43.419 40.800 0.259 0.000 1.361 200 D HN 0.284 nan 8.370 nan 0.000 0.484 201 I N 2.259 123.000 120.570 0.284 0.000 2.322 201 I HA 0.033 4.201 4.170 -0.002 0.000 0.292 201 I C 1.862 178.089 176.117 0.183 0.000 1.060 201 I CA 0.036 61.488 61.300 0.253 0.000 1.309 201 I CB 0.280 38.443 38.000 0.272 0.000 1.415 201 I HN 0.394 nan 8.210 nan 0.000 0.492 202 T N 1.162 115.801 114.554 0.142 0.000 3.051 202 T HA 0.142 4.491 4.350 -0.002 0.000 0.255 202 T C 0.638 175.354 174.700 0.027 0.000 1.085 202 T CA 0.330 62.479 62.100 0.082 0.000 1.109 202 T CB 0.155 69.067 68.868 0.073 0.000 0.921 202 T HN 0.638 nan 8.240 nan 0.000 0.488 203 S N 0.397 116.105 115.700 0.013 0.000 2.611 203 S HA 0.578 5.046 4.470 -0.002 0.000 0.270 203 S C -1.525 173.008 174.600 -0.111 0.000 1.131 203 S CA -1.028 57.117 58.200 -0.092 0.000 0.826 203 S CB 1.507 64.635 63.200 -0.119 0.000 1.095 203 S HN 1.017 nan 8.310 nan 0.000 0.461 204 H N -0.999 117.894 119.070 -0.295 0.000 3.060 204 H HA 0.670 5.224 4.556 -0.002 0.000 0.330 204 H C -0.897 174.171 175.328 -0.434 0.000 1.305 204 H CA -0.822 54.947 56.048 -0.465 0.000 1.209 204 H CB -0.028 29.249 29.762 -0.809 0.000 1.913 204 H HN 0.770 nan 8.280 nan 0.000 0.534 205 N N 0.412 118.919 118.700 -0.321 0.000 2.364 205 N HA 0.053 4.791 4.740 -0.002 0.000 0.264 205 N C 0.920 176.306 175.510 -0.207 0.000 1.263 205 N CA -0.267 52.625 53.050 -0.262 0.000 0.959 205 N CB 0.699 39.082 38.487 -0.174 0.000 1.204 205 N HN 0.906 nan 8.380 nan 0.000 0.550 206 E N -0.993 119.124 120.200 -0.138 0.000 2.118 206 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 206 E C 0.156 176.763 176.600 0.012 0.000 0.992 206 E CA 1.702 58.066 56.400 -0.060 0.000 0.804 206 E CB -0.262 29.411 29.700 -0.046 0.000 0.741 206 E HN 0.763 nan 8.360 nan 0.000 0.458 207 D N -1.844 118.553 120.400 -0.005 0.000 2.368 207 D HA -0.082 4.557 4.640 -0.002 0.000 0.218 207 D C -0.384 175.986 176.300 0.118 0.000 1.112 207 D CA -0.554 53.480 54.000 0.057 0.000 0.834 207 D CB -0.694 40.112 40.800 0.010 0.000 0.953 207 D HN 0.228 nan 8.370 nan 0.000 0.505 208 Y N 0.114 120.348 120.300 -0.109 0.000 3.589 208 Y HA -0.297 4.251 4.550 -0.003 0.000 0.218 208 Y C 1.594 177.345 175.900 -0.250 0.000 1.234 208 Y CA 0.968 58.918 58.100 -0.250 0.000 1.576 208 Y CB -2.614 35.683 38.460 -0.271 0.000 1.487 208 Y HN 0.325 nan 8.280 nan 0.000 0.616 209 T N -3.288 111.219 114.554 -0.078 0.000 3.057 209 T HA 0.353 4.702 4.350 -0.002 0.000 0.254 209 T C 0.483 175.120 174.700 -0.105 0.000 1.094 209 T CA 0.566 62.637 62.100 -0.049 0.000 1.088 209 T CB 0.560 69.421 68.868 -0.012 0.000 0.934 209 T HN 0.299 nan 8.240 nan 0.000 0.497 210 I N 1.503 121.961 120.570 -0.187 0.000 2.499 210 I HA 0.586 4.755 4.170 -0.002 0.000 0.288 210 I C -1.360 174.567 176.117 -0.317 0.000 1.048 210 I CA -1.287 59.891 61.300 -0.204 0.000 1.062 210 I CB 2.652 40.569 38.000 -0.138 0.000 1.238 210 I HN -0.131 nan 8.210 nan 0.000 0.426 211 V N 5.073 124.765 119.914 -0.370 0.000 2.808 211 V HA 0.428 4.547 4.120 -0.002 0.000 0.308 211 V C -0.616 175.358 176.094 -0.200 0.000 1.099 211 V CA -0.716 61.325 62.300 -0.431 0.000 0.920 211 V CB 2.358 33.567 31.823 -1.025 0.000 1.014 211 V HN 0.682 nan 8.190 nan 0.000 0.425 212 E N 2.940 123.081 120.200 -0.097 0.000 2.212 212 E HA 0.674 5.023 4.350 -0.002 0.000 0.268 212 E C -1.232 175.427 176.600 0.099 0.000 0.902 212 E CA -0.784 55.618 56.400 0.004 0.000 0.779 212 E CB 2.565 32.264 29.700 -0.002 0.000 1.172 212 E HN 0.643 nan 8.360 nan 0.000 0.409 213 Q N 1.394 121.291 119.800 0.163 0.000 2.413 213 Q HA 0.466 4.804 4.340 -0.002 0.000 0.276 213 Q C -1.586 174.573 176.000 0.266 0.000 1.099 213 Q CA -1.002 54.951 55.803 0.249 0.000 0.814 213 Q CB 2.748 31.679 28.738 0.322 0.000 1.379 213 Q HN 0.549 nan 8.270 nan 0.000 0.436 214 Y N 0.242 120.625 120.300 0.139 0.000 2.457 214 Y HA 0.429 4.978 4.550 -0.002 0.000 0.343 214 Y C -1.421 174.545 175.900 0.110 0.000 0.994 214 Y CA -0.493 57.670 58.100 0.106 0.000 1.031 214 Y CB 1.983 40.493 38.460 0.084 0.000 1.246 214 Y HN 0.677 nan 8.280 nan 0.000 0.449 215 E N 5.877 125.727 120.200 -0.583 0.000 2.272 215 E HA 0.403 4.752 4.350 -0.002 0.000 0.269 215 E C -1.681 174.579 176.600 -0.567 0.000 0.877 215 E CA -1.103 55.082 56.400 -0.358 0.000 0.755 215 E CB 1.745 31.352 29.700 -0.156 0.000 1.192 215 E HN 0.795 nan 8.360 nan 0.000 0.422 216 R N 2.476 122.839 120.500 -0.229 0.000 2.562 216 R HA 0.767 5.106 4.340 -0.002 0.000 0.298 216 R C -1.779 174.485 176.300 -0.060 0.000 0.961 216 R CA -0.365 55.676 56.100 -0.097 0.000 0.881 216 R CB 1.699 32.050 30.300 0.084 0.000 1.159 216 R HN 0.452 nan 8.270 nan 0.000 0.450 217 A N 3.855 126.643 122.820 -0.054 0.000 2.488 217 A HA 0.492 4.810 4.320 -0.002 0.000 0.298 217 A C -1.544 176.000 177.584 -0.066 0.000 1.044 217 A CA -0.747 51.249 52.037 -0.069 0.000 0.693 217 A CB 1.763 20.710 19.000 -0.090 0.000 1.272 217 A HN 0.806 nan 8.150 nan 0.000 0.402 218 E N 0.847 120.991 120.200 -0.093 0.000 2.290 218 E HA 0.524 4.872 4.350 -0.002 0.000 0.274 218 E C -0.127 176.372 176.600 -0.168 0.000 0.889 218 E CA -0.813 55.518 56.400 -0.114 0.000 0.760 218 E CB 2.343 32.010 29.700 -0.055 0.000 1.206 218 E HN 0.855 nan 8.360 nan 0.000 0.419 219 G N 2.088 110.710 108.800 -0.296 0.000 2.425 219 G HA2 0.675 4.633 3.960 -0.002 0.000 0.302 219 G HA3 0.675 4.633 3.960 -0.002 0.000 0.302 219 G C -0.430 174.423 174.900 -0.077 0.000 1.159 219 G CA -0.381 44.591 45.100 -0.213 0.000 0.865 219 G HN 0.555 nan 8.290 nan 0.000 0.515 220 R N -0.056 120.486 120.500 0.070 0.000 2.712 220 R HA 0.319 4.657 4.340 -0.002 0.000 0.272 220 R C -1.140 175.223 176.300 0.104 0.000 1.032 220 R CA -1.056 55.052 56.100 0.014 0.000 0.874 220 R CB 0.803 31.118 30.300 0.026 0.000 1.256 220 R HN 0.506 nan 8.270 nan 0.000 0.468 221 H N 0.687 119.890 119.070 0.222 0.000 2.671 221 H HA 0.061 4.616 4.556 -0.002 0.000 0.372 221 H C 0.064 175.559 175.328 0.278 0.000 1.227 221 H CA 0.099 56.319 56.048 0.286 0.000 1.426 221 H CB 0.429 30.319 29.762 0.213 0.000 1.480 221 H HN 0.431 nan 8.280 nan 0.000 0.611 222 H N 1.599 120.916 119.070 0.412 0.000 3.038 222 H HA -0.093 4.461 4.556 -0.002 0.000 0.338 222 H C 1.099 176.473 175.328 0.076 0.000 1.041 222 H CA 0.225 56.353 56.048 0.133 0.000 1.394 222 H CB 0.657 30.527 29.762 0.179 0.000 1.357 222 H HN 0.482 nan 8.280 nan 0.000 0.600 223 L N 4.564 125.595 121.223 -0.319 0.000 2.265 223 L HA -0.164 4.174 4.340 -0.002 0.000 0.215 223 L C 1.929 178.997 176.870 0.330 0.000 1.117 223 L CA 0.932 55.746 54.840 -0.045 0.000 0.782 223 L CB -0.273 41.676 42.059 -0.184 0.000 0.914 223 L HN 0.611 nan 8.230 nan 0.000 0.441 224 F N -0.607 119.543 119.950 0.334 0.000 2.797 224 F HA 0.129 4.654 4.527 -0.003 0.000 0.302 224 F C 1.166 177.058 175.800 0.152 0.000 1.130 224 F CA -0.682 57.457 58.000 0.232 0.000 1.387 224 F CB 0.330 39.471 39.000 0.235 0.000 1.107 224 F HN 0.011 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.432 121.223 0.348 0.000 2.949 225 L HA 0.000 4.338 4.340 -0.002 0.000 0.249 225 L CA 0.000 54.946 54.840 0.177 0.000 0.813 225 L CB 0.000 42.142 42.059 0.138 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502