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 3hpv_1_A DATA FIRST_RESID 2 DATA SEQUENCE AMTGVLRPGH AQVRVLNLEE GIHFYRNVLG LVETGRDDQG RVYFKCWDER DATA SEQUENCE DHSCYIIREA DTAGIDFFGF KVLDKATLEK LDADLQAYGL TTTRIPAGEM DATA SEQUENCE LETGERVRFE LPSGHLIELY AEKTCVGNGI SEVNPAPWNA QREHGIAPIQ DATA SEQUENCE LDHCLLYGPN IAEVQKIFTE VLGFYLVERV LSPDGDSDMG IWLSCSHKVH DATA SEQUENCE DIAFVEYPEK GKLHHCSFLL ESWEQVLRAG DIMSMNEVNV DIGPTRHGVT DATA SEQUENCE RGCTIYAWDP SGNRFETFMG GYHPYPDYEP LSWTYDNFAQ GLDYPQR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 M N 2.372 121.999 119.600 0.046 0.000 2.105 3 M HA 0.475 4.955 4.480 0.000 0.000 0.350 3 M C 0.376 176.683 176.300 0.013 0.000 1.308 3 M CA 0.451 55.773 55.300 0.036 0.000 1.108 3 M CB 0.336 32.959 32.600 0.039 0.000 1.622 3 M HN 0.928 nan 8.290 nan 0.000 0.468 4 T N 1.570 116.125 114.554 0.001 0.000 2.858 4 T HA 0.773 5.123 4.350 0.000 0.000 0.285 4 T C 0.759 175.449 174.700 -0.017 0.000 1.052 4 T CA 0.629 62.727 62.100 -0.005 0.000 1.009 4 T CB 1.412 70.280 68.868 0.001 0.000 1.241 4 T HN 0.907 nan 8.240 nan 0.000 0.542 5 G N 0.847 109.640 108.800 -0.012 0.000 2.634 5 G HA2 -0.261 3.699 3.960 0.000 0.000 0.318 5 G HA3 -0.261 3.699 3.960 0.000 0.000 0.318 5 G C -0.037 174.850 174.900 -0.021 0.000 1.207 5 G CA 0.357 45.450 45.100 -0.012 0.000 0.987 5 G HN 1.245 nan 8.290 nan 0.000 0.547 6 V N 2.627 122.521 119.914 -0.032 0.000 2.455 6 V HA 0.402 4.522 4.120 0.000 0.000 0.273 6 V C 1.664 177.709 176.094 -0.081 0.000 1.045 6 V CA 0.373 62.649 62.300 -0.039 0.000 0.976 6 V CB 1.165 32.975 31.823 -0.021 0.000 0.993 6 V HN 0.570 nan 8.190 nan 0.000 0.475 7 L N 4.690 125.890 121.223 -0.038 0.000 2.189 7 L HA 0.312 4.652 4.340 0.000 0.000 0.199 7 L C 1.064 177.933 176.870 -0.002 0.000 1.074 7 L CA 0.770 55.590 54.840 -0.034 0.000 0.783 7 L CB -0.048 41.993 42.059 -0.031 0.000 0.955 7 L HN 0.803 nan 8.230 nan 0.000 0.460 8 R N -1.245 119.311 120.500 0.093 0.000 2.780 8 R HA 0.369 4.709 4.340 0.000 0.000 0.280 8 R C -3.115 173.365 176.300 0.300 0.000 1.016 8 R CA -1.440 54.760 56.100 0.167 0.000 0.854 8 R CB 0.599 30.933 30.300 0.056 0.000 1.293 8 R HN -0.344 nan 8.270 nan 0.000 0.483 9 P HA 0.145 nan 4.420 nan 0.000 0.271 9 P C -0.234 176.958 177.300 -0.181 0.000 1.216 9 P CA 0.405 63.444 63.100 -0.101 0.000 0.771 9 P CB 1.239 32.950 31.700 0.020 0.000 0.864 10 G N 1.815 110.402 108.800 -0.355 0.000 2.747 10 G HA2 0.111 4.071 3.960 0.000 0.000 0.202 10 G HA3 0.111 4.071 3.960 0.000 0.000 0.202 10 G C -0.044 174.802 174.900 -0.090 0.000 1.090 10 G CA 0.299 45.324 45.100 -0.125 0.000 0.779 10 G HN 0.735 nan 8.290 nan 0.000 0.535 11 H N -2.609 116.316 119.070 -0.241 0.000 3.005 11 H HA 0.618 5.174 4.556 0.000 0.000 0.311 11 H C -1.720 173.351 175.328 -0.429 0.000 1.366 11 H CA -0.753 55.168 56.048 -0.211 0.000 1.210 11 H CB 1.126 30.853 29.762 -0.059 0.000 1.894 11 H HN 0.300 nan 8.280 nan 0.000 0.520 12 A N 1.951 124.719 122.820 -0.085 0.000 2.393 12 A HA 0.391 4.711 4.320 0.000 0.000 0.306 12 A C -0.880 176.416 177.584 -0.481 0.000 1.050 12 A CA -0.755 51.184 52.037 -0.162 0.000 0.724 12 A CB 2.314 21.360 19.000 0.075 0.000 1.248 12 A HN 0.678 nan 8.150 nan 0.000 0.424 13 Q N 2.162 121.531 119.800 -0.718 0.000 2.348 13 Q HA 0.617 4.957 4.340 0.000 0.000 0.265 13 Q C -1.594 174.008 176.000 -0.663 0.000 0.998 13 Q CA -0.389 54.881 55.803 -0.889 0.000 0.831 13 Q CB 1.385 29.274 28.738 -1.416 0.000 1.251 13 Q HN 0.559 nan 8.270 nan 0.000 0.456 14 V N 4.125 123.671 119.914 -0.614 0.000 2.667 14 V HA 0.513 4.634 4.120 0.000 0.000 0.308 14 V C -0.231 175.699 176.094 -0.273 0.000 1.048 14 V CA -0.858 61.204 62.300 -0.398 0.000 0.928 14 V CB 1.957 33.532 31.823 -0.414 0.000 1.004 14 V HN 0.774 nan 8.190 nan 0.000 0.444 15 R N 2.212 122.621 120.500 -0.152 0.000 2.221 15 R HA 0.566 4.906 4.340 0.000 0.000 0.327 15 R C -0.740 175.538 176.300 -0.036 0.000 1.033 15 R CA -0.359 55.685 56.100 -0.093 0.000 0.887 15 R CB 1.512 31.774 30.300 -0.064 0.000 1.057 15 R HN 0.651 nan 8.270 nan 0.000 0.455 16 V N 1.438 121.340 119.914 -0.019 0.000 2.483 16 V HA 0.236 4.356 4.120 0.000 0.000 0.295 16 V C 0.862 176.963 176.094 0.011 0.000 1.035 16 V CA -0.894 61.420 62.300 0.023 0.000 0.896 16 V CB 1.551 33.417 31.823 0.071 0.000 0.986 16 V HN 0.575 nan 8.190 nan 0.000 0.447 17 L N 2.402 123.630 121.223 0.009 0.000 2.362 17 L HA 0.211 4.551 4.340 0.000 0.000 0.219 17 L C 1.081 177.955 176.870 0.008 0.000 1.134 17 L CA 1.076 55.917 54.840 0.001 0.000 0.807 17 L CB -1.200 40.854 42.059 -0.009 0.000 0.927 17 L HN 0.999 nan 8.230 nan 0.000 0.447 18 N N -0.292 118.421 118.700 0.021 0.000 2.599 18 N HA 0.004 4.744 4.740 0.000 0.000 0.283 18 N C 0.598 176.142 175.510 0.056 0.000 1.160 18 N CA -0.211 52.857 53.050 0.029 0.000 0.869 18 N CB 1.237 39.737 38.487 0.022 0.000 1.448 18 N HN -0.111 nan 8.380 nan 0.000 0.535 19 L N 2.535 123.792 121.223 0.055 0.000 2.081 19 L HA -0.140 4.200 4.340 0.000 0.000 0.212 19 L C 1.647 178.583 176.870 0.111 0.000 1.080 19 L CA 2.137 57.024 54.840 0.079 0.000 0.754 19 L CB -0.318 41.773 42.059 0.054 0.000 0.893 19 L HN 0.622 nan 8.230 nan 0.000 0.433 20 E N 0.477 120.731 120.200 0.090 0.000 2.028 20 E HA -0.237 4.113 4.350 0.000 0.000 0.191 20 E C 2.072 178.755 176.600 0.138 0.000 0.988 20 E CA 1.711 58.174 56.400 0.105 0.000 0.799 20 E CB -0.128 29.614 29.700 0.070 0.000 0.755 20 E HN 0.715 nan 8.360 nan 0.000 0.447 21 E N -1.061 119.204 120.200 0.108 0.000 2.338 21 E HA -0.086 4.265 4.350 0.000 0.000 0.197 21 E C 1.908 178.620 176.600 0.187 0.000 1.007 21 E CA 1.022 57.494 56.400 0.120 0.000 0.849 21 E CB -0.259 29.475 29.700 0.057 0.000 0.774 21 E HN 0.255 nan 8.360 nan 0.000 0.506 22 G N 1.719 110.636 108.800 0.194 0.000 2.403 22 G HA2 -0.126 3.834 3.960 0.000 0.000 0.216 22 G HA3 -0.126 3.834 3.960 0.000 0.000 0.216 22 G C 1.597 176.747 174.900 0.417 0.000 1.154 22 G CA 0.660 45.930 45.100 0.283 0.000 0.784 22 G HN 0.244 nan 8.290 nan 0.000 0.538 23 I N -0.294 120.496 120.570 0.366 0.000 2.406 23 I HA -0.103 4.067 4.170 0.000 0.000 0.249 23 I C 2.515 178.845 176.117 0.355 0.000 1.122 23 I CA 0.919 62.487 61.300 0.447 0.000 1.431 23 I CB -0.417 37.783 38.000 0.333 0.000 1.087 23 I HN 0.184 nan 8.210 nan 0.000 0.424 24 H N 1.326 120.519 119.070 0.204 0.000 2.326 24 H HA -0.228 4.328 4.556 0.000 0.000 0.301 24 H C 2.205 177.580 175.328 0.079 0.000 1.081 24 H CA 1.926 58.054 56.048 0.134 0.000 1.334 24 H CB -0.241 29.583 29.762 0.103 0.000 1.385 24 H HN 0.304 nan 8.280 nan 0.000 0.504 25 F N 0.848 120.829 119.950 0.053 0.000 2.075 25 F HA -0.262 4.265 4.527 0.000 0.000 0.297 25 F C 2.117 177.659 175.800 -0.429 0.000 1.113 25 F CA 1.644 59.539 58.000 -0.175 0.000 1.218 25 F CB -0.816 38.033 39.000 -0.251 0.000 0.984 25 F HN 0.062 nan 8.300 nan 0.000 0.472 26 Y N -0.095 120.170 120.300 -0.060 0.000 2.224 26 Y HA -0.139 4.412 4.550 0.000 0.000 0.289 26 Y C 2.675 178.257 175.900 -0.530 0.000 1.146 26 Y CA 1.633 59.456 58.100 -0.461 0.000 1.182 26 Y CB -0.509 37.515 38.460 -0.727 0.000 0.983 26 Y HN -0.025 nan 8.280 nan 0.000 0.524 27 R N 0.171 120.575 120.500 -0.161 0.000 2.173 27 R HA 0.040 4.380 4.340 0.000 0.000 0.208 27 R C 1.056 177.332 176.300 -0.041 0.000 1.035 27 R CA 0.877 56.970 56.100 -0.012 0.000 1.004 27 R CB -0.250 30.183 30.300 0.222 0.000 0.917 27 R HN 0.489 nan 8.270 nan 0.000 0.462 28 N N -0.915 117.625 118.700 -0.266 0.000 2.454 28 N HA -0.011 4.729 4.740 0.000 0.000 0.177 28 N C 1.387 176.613 175.510 -0.474 0.000 1.049 28 N CA 0.199 53.017 53.050 -0.387 0.000 0.887 28 N CB 0.733 38.803 38.487 -0.696 0.000 1.095 28 N HN -0.103 nan 8.380 nan 0.000 0.446 29 V N 0.712 120.279 119.914 -0.579 0.000 2.602 29 V HA -0.002 4.118 4.120 0.000 0.000 0.235 29 V C 1.862 177.563 176.094 -0.655 0.000 1.087 29 V CA 0.523 62.433 62.300 -0.650 0.000 1.117 29 V CB -0.366 30.885 31.823 -0.954 0.000 0.820 29 V HN 0.146 nan 8.190 nan 0.000 0.490 30 L N 1.744 122.447 121.223 -0.867 0.000 2.131 30 L HA 0.168 4.508 4.340 0.000 0.000 0.210 30 L C 1.639 178.245 176.870 -0.439 0.000 1.092 30 L CA 2.159 56.575 54.840 -0.707 0.000 0.759 30 L CB -0.824 40.693 42.059 -0.903 0.000 0.903 30 L HN 0.628 nan 8.230 nan 0.000 0.435 31 G N -1.828 106.773 108.800 -0.331 0.000 2.141 31 G HA2 -0.220 3.741 3.960 0.000 0.000 0.231 31 G HA3 -0.220 3.741 3.960 0.000 0.000 0.231 31 G C 0.043 174.921 174.900 -0.037 0.000 0.984 31 G CA 0.210 45.244 45.100 -0.111 0.000 0.660 31 G HN 0.260 nan 8.290 nan 0.000 0.525 32 L N 0.469 121.594 121.223 -0.163 0.000 2.467 32 L HA 0.495 4.835 4.340 0.000 0.000 0.270 32 L C 1.077 178.032 176.870 0.141 0.000 1.205 32 L CA -0.426 54.370 54.840 -0.073 0.000 0.828 32 L CB 1.312 43.204 42.059 -0.279 0.000 1.101 32 L HN 0.003 nan 8.230 nan 0.000 0.479 33 V N 2.310 122.357 119.914 0.222 0.000 2.385 33 V HA 0.164 4.285 4.120 0.000 0.000 0.269 33 V C 0.438 176.695 176.094 0.271 0.000 1.043 33 V CA -0.753 61.672 62.300 0.210 0.000 0.906 33 V CB 0.945 32.849 31.823 0.136 0.000 0.995 33 V HN 0.736 nan 8.190 nan 0.000 0.467 34 E N 3.262 123.594 120.200 0.219 0.000 2.366 34 E HA 0.098 4.448 4.350 0.000 0.000 0.266 34 E C 0.808 177.327 176.600 -0.135 0.000 1.015 34 E CA 0.383 56.725 56.400 -0.096 0.000 0.906 34 E CB 0.910 30.531 29.700 -0.132 0.000 0.979 34 E HN 0.868 nan 8.360 nan 0.000 0.443 35 T N 0.664 115.080 114.554 -0.230 0.000 2.975 35 T HA 0.431 4.781 4.350 0.000 0.000 0.257 35 T C 0.457 175.022 174.700 -0.225 0.000 1.003 35 T CA 0.050 61.972 62.100 -0.296 0.000 0.932 35 T CB 0.863 69.363 68.868 -0.613 0.000 1.087 35 T HN 0.490 nan 8.240 nan 0.000 0.512 36 G N 0.554 109.269 108.800 -0.141 0.000 2.355 36 G HA2 0.556 4.516 3.960 0.000 0.000 0.296 36 G HA3 0.556 4.516 3.960 0.000 0.000 0.296 36 G C -2.167 172.719 174.900 -0.023 0.000 1.507 36 G CA -1.220 43.834 45.100 -0.077 0.000 0.823 36 G HN 0.300 nan 8.290 nan 0.000 0.569 37 R N 0.536 121.025 120.500 -0.019 0.000 2.538 37 R HA 0.508 4.848 4.340 0.000 0.000 0.292 37 R C -1.072 175.260 176.300 0.054 0.000 1.008 37 R CA -0.889 55.254 56.100 0.072 0.000 0.896 37 R CB 2.242 32.555 30.300 0.022 0.000 1.187 37 R HN 0.775 nan 8.270 nan 0.000 0.440 38 D N 0.146 120.638 120.400 0.154 0.000 2.549 38 D HA 0.138 4.779 4.640 0.000 0.000 0.270 38 D C 0.054 176.387 176.300 0.056 0.000 1.181 38 D CA -0.654 53.398 54.000 0.087 0.000 1.070 38 D CB 0.531 41.418 40.800 0.145 0.000 1.154 38 D HN 0.350 nan 8.370 nan 0.000 0.602 39 D N -0.965 119.456 120.400 0.035 0.000 2.144 39 D HA -0.162 4.478 4.640 0.000 0.000 0.199 39 D C 1.593 177.908 176.300 0.024 0.000 0.984 39 D CA 1.268 55.281 54.000 0.022 0.000 0.834 39 D CB -0.208 40.600 40.800 0.012 0.000 0.955 39 D HN 0.429 nan 8.370 nan 0.000 0.465 40 Q N -0.277 119.542 119.800 0.031 0.000 2.488 40 Q HA 0.105 4.445 4.340 0.000 0.000 0.211 40 Q C 1.083 177.092 176.000 0.016 0.000 0.967 40 Q CA 0.627 56.442 55.803 0.020 0.000 0.926 40 Q CB 0.251 29.000 28.738 0.019 0.000 0.992 40 Q HN 0.409 nan 8.270 nan 0.000 0.506 41 G N 1.326 110.143 108.800 0.027 0.000 2.137 41 G HA2 -0.297 3.664 3.960 0.000 0.000 0.237 41 G HA3 -0.297 3.664 3.960 0.000 0.000 0.237 41 G C -0.286 174.620 174.900 0.010 0.000 1.002 41 G CA -0.177 44.937 45.100 0.022 0.000 0.702 41 G HN 0.210 nan 8.290 nan 0.000 0.515 42 R N -0.749 119.757 120.500 0.010 0.000 2.410 42 R HA 0.610 4.951 4.340 0.000 0.000 0.288 42 R C 0.087 176.378 176.300 -0.015 0.000 1.051 42 R CA -0.227 55.824 56.100 -0.082 0.000 1.021 42 R CB 2.099 32.264 30.300 -0.226 0.000 1.032 42 R HN 0.372 nan 8.270 nan 0.000 0.481 43 V N 4.578 124.434 119.914 -0.097 0.000 2.448 43 V HA 0.429 4.549 4.120 0.000 0.000 0.295 43 V C -1.436 174.521 176.094 -0.228 0.000 1.025 43 V CA -0.610 61.645 62.300 -0.076 0.000 0.859 43 V CB 0.893 32.655 31.823 -0.101 0.000 0.988 43 V HN 0.567 nan 8.190 nan 0.000 0.431 44 Y N 6.616 126.703 120.300 -0.356 0.000 2.361 44 Y HA 0.771 5.321 4.550 0.000 0.000 0.332 44 Y C -0.182 175.419 175.900 -0.498 0.000 1.101 44 Y CA -1.056 56.888 58.100 -0.260 0.000 1.137 44 Y CB 1.432 39.866 38.460 -0.043 0.000 1.207 44 Y HN 0.607 nan 8.280 nan 0.000 0.463 45 F N 0.582 120.625 119.950 0.156 0.000 2.650 45 F HA 0.699 5.226 4.527 0.000 0.000 0.320 45 F C -0.660 175.198 175.800 0.097 0.000 1.091 45 F CA -1.364 56.692 58.000 0.095 0.000 0.962 45 F CB 2.400 41.452 39.000 0.088 0.000 1.363 45 F HN 0.329 nan 8.300 nan 0.000 0.482 46 K N -0.379 120.195 120.400 0.289 0.000 2.551 46 K HA 0.694 5.014 4.320 0.000 0.000 0.269 46 K C -1.793 174.886 176.600 0.133 0.000 0.949 46 K CA -0.766 55.630 56.287 0.181 0.000 0.849 46 K CB 1.465 34.027 32.500 0.105 0.000 1.411 46 K HN 0.637 nan 8.250 nan 0.000 0.432 47 C N 2.494 121.842 119.300 0.080 0.000 2.689 47 C HA 0.101 4.561 4.460 0.000 0.000 0.409 47 C C 2.008 176.985 174.990 -0.022 0.000 1.293 47 C CA -0.484 58.533 59.018 -0.001 0.000 2.136 47 C CB -0.450 27.247 27.740 -0.072 0.000 2.719 47 C HN 1.088 nan 8.230 nan 0.000 0.644 48 W N 1.205 122.528 121.300 0.038 0.000 2.363 48 W HA -0.105 4.555 4.660 0.000 0.000 0.296 48 W C 1.034 177.584 176.519 0.053 0.000 1.212 48 W CA 1.731 59.100 57.345 0.041 0.000 1.260 48 W CB -0.803 28.680 29.460 0.039 0.000 1.131 48 W HN 0.675 nan 8.180 nan 0.000 0.530 49 D N 0.763 120.501 120.400 -1.103 0.000 2.355 49 D HA -0.015 4.626 4.640 0.000 0.000 0.218 49 D C 0.526 176.603 176.300 -0.372 0.000 1.004 49 D CA 0.353 53.756 54.000 -0.995 0.000 0.880 49 D CB 0.052 39.859 40.800 -1.655 0.000 0.911 49 D HN 0.225 nan 8.370 nan 0.000 0.528 50 E N -0.427 119.633 120.200 -0.234 0.000 2.397 50 E HA 0.213 4.564 4.350 0.000 0.000 0.254 50 E C 1.069 177.656 176.600 -0.022 0.000 1.231 50 E CA -0.168 56.178 56.400 -0.090 0.000 0.954 50 E CB 0.953 30.636 29.700 -0.029 0.000 1.024 50 E HN 0.062 nan 8.360 nan 0.000 0.481 51 R N 0.205 120.714 120.500 0.015 0.000 2.316 51 R HA 0.086 4.426 4.340 0.000 0.000 0.201 51 R C -0.388 175.953 176.300 0.067 0.000 0.888 51 R CA -0.025 56.099 56.100 0.041 0.000 1.041 51 R CB 0.485 30.809 30.300 0.040 0.000 1.115 51 R HN 0.464 nan 8.270 nan 0.000 0.559 52 D N 0.178 120.629 120.400 0.086 0.000 2.283 52 D HA 0.014 4.654 4.640 0.000 0.000 0.248 52 D C 0.956 177.343 176.300 0.145 0.000 1.072 52 D CA -0.089 53.990 54.000 0.131 0.000 0.929 52 D CB 0.724 41.624 40.800 0.168 0.000 1.182 52 D HN 0.036 nan 8.370 nan 0.000 0.433 53 H N 0.850 119.964 119.070 0.073 0.000 2.325 53 H HA -0.194 4.362 4.556 0.000 0.000 0.293 53 H C 0.081 175.469 175.328 0.099 0.000 1.106 53 H CA 1.723 57.804 56.048 0.055 0.000 1.247 53 H CB 0.445 30.212 29.762 0.008 0.000 1.359 53 H HN 0.404 nan 8.280 nan 0.000 0.488 54 S N -2.185 113.671 115.700 0.261 0.000 2.570 54 S HA 0.362 4.832 4.470 0.000 0.000 0.270 54 S C 0.431 175.188 174.600 0.262 0.000 1.149 54 S CA -0.328 58.031 58.200 0.265 0.000 0.837 54 S CB 1.515 64.967 63.200 0.421 0.000 1.124 54 S HN 0.454 nan 8.310 nan 0.000 0.465 55 C N -0.558 118.899 119.300 0.261 0.000 4.111 55 C HA 0.573 5.033 4.460 0.000 0.000 0.443 55 C C -0.501 174.670 174.990 0.302 0.000 1.586 55 C CA -0.366 58.800 59.018 0.247 0.000 2.085 55 C CB -1.245 26.616 27.740 0.202 0.000 3.126 55 C HN 0.832 nan 8.230 nan 0.000 0.684 56 Y N 1.542 121.923 120.300 0.134 0.000 2.332 56 Y HA 0.750 5.300 4.550 0.000 0.000 0.325 56 Y C -1.156 174.757 175.900 0.022 0.000 1.054 56 Y CA -1.098 57.035 58.100 0.055 0.000 1.119 56 Y CB 0.966 39.472 38.460 0.076 0.000 1.168 56 Y HN 0.206 nan 8.280 nan 0.000 0.439 57 I N 6.771 127.126 120.570 -0.359 0.000 2.433 57 I HA 0.407 4.578 4.170 0.000 0.000 0.292 57 I C -0.960 174.844 176.117 -0.520 0.000 1.001 57 I CA -0.479 60.554 61.300 -0.445 0.000 1.119 57 I CB 1.517 39.109 38.000 -0.681 0.000 1.289 57 I HN 0.393 nan 8.210 nan 0.000 0.438 58 I N 5.945 126.328 120.570 -0.312 0.000 2.354 58 I HA 0.493 4.663 4.170 0.000 0.000 0.292 58 I C -0.023 175.984 176.117 -0.182 0.000 0.989 58 I CA -0.283 60.879 61.300 -0.230 0.000 1.188 58 I CB 1.219 39.214 38.000 -0.008 0.000 1.342 58 I HN 0.491 nan 8.210 nan 0.000 0.457 59 R N 5.328 125.724 120.500 -0.174 0.000 2.513 59 R HA 0.367 4.707 4.340 0.000 0.000 0.301 59 R C -0.509 175.750 176.300 -0.067 0.000 0.968 59 R CA -0.636 55.391 56.100 -0.122 0.000 0.872 59 R CB 1.256 31.466 30.300 -0.149 0.000 1.177 59 R HN 0.647 nan 8.270 nan 0.000 0.444 60 E N 2.513 122.693 120.200 -0.033 0.000 2.413 60 E HA 0.338 4.688 4.350 0.000 0.000 0.263 60 E C -1.151 175.437 176.600 -0.019 0.000 1.015 60 E CA 0.356 56.747 56.400 -0.014 0.000 0.916 60 E CB 1.028 30.729 29.700 0.001 0.000 0.947 60 E HN 0.688 nan 8.360 nan 0.000 0.440 61 A N 3.501 126.312 122.820 -0.014 0.000 2.511 61 A HA 0.229 4.549 4.320 0.000 0.000 0.293 61 A C -0.705 176.874 177.584 -0.009 0.000 1.098 61 A CA -0.640 51.389 52.037 -0.013 0.000 0.643 61 A CB 0.775 19.762 19.000 -0.021 0.000 1.302 61 A HN 0.616 nan 8.150 nan 0.000 0.446 62 D N 0.263 120.659 120.400 -0.007 0.000 2.333 62 D HA 0.180 4.820 4.640 0.000 0.000 0.208 62 D C 0.179 176.475 176.300 -0.007 0.000 0.984 62 D CA 1.567 55.563 54.000 -0.006 0.000 0.873 62 D CB 0.279 41.077 40.800 -0.004 0.000 0.935 62 D HN 0.418 nan 8.370 nan 0.000 0.521 63 T N 0.342 114.892 114.554 -0.007 0.000 2.876 63 T HA 0.689 5.040 4.350 0.000 0.000 0.289 63 T C -0.219 174.477 174.700 -0.007 0.000 1.014 63 T CA -0.811 61.286 62.100 -0.005 0.000 0.986 63 T CB 2.450 71.318 68.868 0.000 0.000 1.021 63 T HN 0.007 nan 8.240 nan 0.000 0.458 64 A N 1.555 124.374 122.820 -0.002 0.000 2.257 64 A HA 0.989 5.310 4.320 0.000 0.000 0.289 64 A C 0.802 178.390 177.584 0.006 0.000 1.095 64 A CA 0.307 52.346 52.037 0.003 0.000 0.836 64 A CB -0.006 19.000 19.000 0.010 0.000 1.111 64 A HN 1.619 nan 8.150 nan 0.000 0.497 65 G N -1.428 107.376 108.800 0.006 0.000 2.343 65 G HA2 0.267 4.227 3.960 0.000 0.000 0.465 65 G HA3 0.267 4.227 3.960 0.000 0.000 0.465 65 G C -0.943 173.938 174.900 -0.032 0.000 1.282 65 G CA -0.273 44.830 45.100 0.005 0.000 0.996 65 G HN 1.431 nan 8.290 nan 0.000 0.521 66 I N 0.766 121.323 120.570 -0.022 0.000 2.336 66 I HA 0.393 4.563 4.170 0.000 0.000 0.292 66 I C 0.506 176.588 176.117 -0.058 0.000 0.991 66 I CA -0.986 60.274 61.300 -0.067 0.000 1.227 66 I CB 1.220 39.207 38.000 -0.023 0.000 1.366 66 I HN 0.576 nan 8.210 nan 0.000 0.466 67 D N 7.187 127.481 120.400 -0.176 0.000 2.103 67 D HA 0.022 4.662 4.640 0.000 0.000 0.199 67 D C -0.301 176.039 176.300 0.067 0.000 0.978 67 D CA 1.832 55.770 54.000 -0.104 0.000 0.829 67 D CB 0.144 40.794 40.800 -0.250 0.000 0.981 67 D HN 0.459 nan 8.370 nan 0.000 0.464 68 F N -2.565 117.388 119.950 0.005 0.000 2.807 68 F HA 0.523 5.050 4.527 0.000 0.000 0.316 68 F C -1.784 174.095 175.800 0.132 0.000 1.162 68 F CA -1.781 56.257 58.000 0.063 0.000 0.910 68 F CB 0.972 39.989 39.000 0.028 0.000 1.314 68 F HN -0.246 nan 8.300 nan 0.000 0.454 69 F N 1.139 121.254 119.950 0.274 0.000 2.536 69 F HA 0.807 5.334 4.527 0.000 0.000 0.322 69 F C -0.299 175.552 175.800 0.086 0.000 1.144 69 F CA -0.629 57.432 58.000 0.101 0.000 0.924 69 F CB 1.799 40.751 39.000 -0.079 0.000 1.181 69 F HN 0.937 nan 8.300 nan 0.000 0.438 70 G N 4.601 113.215 108.800 -0.309 0.000 2.448 70 G HA2 0.601 4.561 3.960 0.000 0.000 0.324 70 G HA3 0.601 4.561 3.960 0.000 0.000 0.324 70 G C -1.936 172.582 174.900 -0.638 0.000 1.203 70 G CA -0.517 44.407 45.100 -0.295 0.000 0.954 70 G HN 0.444 nan 8.290 nan 0.000 0.480 71 F N 0.615 120.507 119.950 -0.098 0.000 2.492 71 F HA 0.519 5.047 4.527 0.000 0.000 0.327 71 F C 0.600 176.112 175.800 -0.479 0.000 1.079 71 F CA -0.931 56.983 58.000 -0.145 0.000 0.967 71 F CB 2.334 41.388 39.000 0.091 0.000 1.169 71 F HN 0.090 nan 8.300 nan 0.000 0.472 72 K N 2.606 122.769 120.400 -0.396 0.000 2.156 72 K HA 0.593 4.913 4.320 0.000 0.000 0.271 72 K C -1.087 175.341 176.600 -0.288 0.000 0.995 72 K CA -0.347 55.471 56.287 -0.781 0.000 0.890 72 K CB 1.521 33.689 32.500 -0.554 0.000 1.073 72 K HN 0.592 nan 8.250 nan 0.000 0.454 73 V N 2.073 121.839 119.914 -0.247 0.000 2.769 73 V HA 0.274 4.395 4.120 0.000 0.000 0.312 73 V C 1.472 177.526 176.094 -0.068 0.000 1.058 73 V CA -0.905 61.339 62.300 -0.093 0.000 0.952 73 V CB 1.462 33.260 31.823 -0.041 0.000 1.019 73 V HN 0.808 nan 8.190 nan 0.000 0.445 74 L N 1.679 122.881 121.223 -0.034 0.000 2.034 74 L HA -0.036 4.304 4.340 0.000 0.000 0.217 74 L C 0.634 177.502 176.870 -0.005 0.000 1.077 74 L CA 2.956 57.786 54.840 -0.016 0.000 0.769 74 L CB -0.683 41.372 42.059 -0.007 0.000 0.890 74 L HN 1.245 nan 8.230 nan 0.000 0.435 75 D N -5.841 114.560 120.400 0.000 0.000 2.725 75 D HA 0.123 4.763 4.640 0.000 0.000 0.292 75 D C 0.278 176.589 176.300 0.019 0.000 1.288 75 D CA -0.559 53.449 54.000 0.013 0.000 0.784 75 D CB 0.543 41.352 40.800 0.014 0.000 1.308 75 D HN -0.212 nan 8.370 nan 0.000 0.429 76 K N -0.350 120.066 120.400 0.026 0.000 2.074 76 K HA -0.153 4.167 4.320 0.000 0.000 0.209 76 K C 1.969 178.583 176.600 0.023 0.000 1.048 76 K CA 2.139 58.444 56.287 0.030 0.000 0.926 76 K CB -0.405 32.112 32.500 0.030 0.000 0.713 76 K HN 0.471 nan 8.250 nan 0.000 0.444 77 A N 0.146 122.977 122.820 0.018 0.000 1.902 77 A HA -0.153 4.168 4.320 0.000 0.000 0.217 77 A C 2.161 179.752 177.584 0.012 0.000 1.181 77 A CA 2.111 54.156 52.037 0.014 0.000 0.623 77 A CB -0.870 18.137 19.000 0.011 0.000 0.818 77 A HN 0.321 nan 8.150 nan 0.000 0.443 78 T N 0.041 114.601 114.554 0.010 0.000 2.788 78 T HA -0.111 4.239 4.350 0.000 0.000 0.268 78 T C 1.806 176.513 174.700 0.011 0.000 1.044 78 T CA 1.428 63.533 62.100 0.007 0.000 1.139 78 T CB -0.312 68.558 68.868 0.003 0.000 0.867 78 T HN 0.311 nan 8.240 nan 0.000 0.454 79 L N 1.597 122.831 121.223 0.019 0.000 2.017 79 L HA -0.038 4.302 4.340 0.000 0.000 0.208 79 L C 2.337 179.223 176.870 0.026 0.000 1.073 79 L CA 1.813 56.672 54.840 0.030 0.000 0.745 79 L CB -0.579 41.508 42.059 0.046 0.000 0.894 79 L HN 0.044 nan 8.230 nan 0.000 0.432 80 E N -0.198 120.014 120.200 0.021 0.000 2.153 80 E HA -0.214 4.136 4.350 0.000 0.000 0.194 80 E C 2.127 178.730 176.600 0.005 0.000 0.988 80 E CA 0.716 57.125 56.400 0.015 0.000 0.811 80 E CB -0.311 29.397 29.700 0.014 0.000 0.746 80 E HN 0.403 nan 8.360 nan 0.000 0.466 81 K N 0.675 121.077 120.400 0.003 0.000 2.025 81 K HA -0.082 4.238 4.320 0.000 0.000 0.207 81 K C 2.083 178.673 176.600 -0.016 0.000 1.049 81 K CA 0.443 56.727 56.287 -0.005 0.000 0.933 81 K CB -0.227 32.272 32.500 -0.002 0.000 0.714 81 K HN 0.068 nan 8.250 nan 0.000 0.438 82 L N 2.108 123.321 121.223 -0.016 0.000 2.046 82 L HA -0.194 4.146 4.340 0.000 0.000 0.208 82 L C 2.252 179.083 176.870 -0.064 0.000 1.077 82 L CA 1.841 56.658 54.840 -0.038 0.000 0.747 82 L CB -1.116 40.934 42.059 -0.015 0.000 0.896 82 L HN 0.273 nan 8.230 nan 0.000 0.432 83 D N -0.557 119.824 120.400 -0.033 0.000 2.104 83 D HA -0.197 4.443 4.640 0.000 0.000 0.194 83 D C 2.118 178.384 176.300 -0.056 0.000 0.994 83 D CA 1.546 55.522 54.000 -0.040 0.000 0.830 83 D CB 0.122 40.922 40.800 0.000 0.000 0.959 83 D HN 0.255 nan 8.370 nan 0.000 0.452 84 A N 0.563 123.363 122.820 -0.034 0.000 1.883 84 A HA -0.194 4.126 4.320 0.000 0.000 0.217 84 A C 1.979 179.540 177.584 -0.037 0.000 1.186 84 A CA 2.112 54.132 52.037 -0.028 0.000 0.624 84 A CB -0.705 18.286 19.000 -0.015 0.000 0.822 84 A HN 0.234 nan 8.150 nan 0.000 0.444 85 D N -0.086 120.286 120.400 -0.047 0.000 2.178 85 D HA -0.078 4.562 4.640 0.000 0.000 0.202 85 D C 1.836 178.095 176.300 -0.068 0.000 0.974 85 D CA 0.798 54.772 54.000 -0.044 0.000 0.841 85 D CB -0.324 40.448 40.800 -0.047 0.000 0.953 85 D HN 0.462 nan 8.370 nan 0.000 0.478 86 L N 0.595 121.728 121.223 -0.151 0.000 2.141 86 L HA -0.151 4.189 4.340 0.000 0.000 0.209 86 L C 2.504 179.303 176.870 -0.119 0.000 1.094 86 L CA 0.787 55.479 54.840 -0.247 0.000 0.763 86 L CB -0.154 41.609 42.059 -0.493 0.000 0.908 86 L HN -0.032 nan 8.230 nan 0.000 0.437 87 Q N -0.116 119.637 119.800 -0.078 0.000 1.990 87 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 87 Q C 2.505 178.501 176.000 -0.007 0.000 0.980 87 Q CA 1.688 57.469 55.803 -0.036 0.000 0.832 87 Q CB -0.552 28.169 28.738 -0.028 0.000 0.897 87 Q HN 0.492 nan 8.270 nan 0.000 0.427 88 A N 0.392 123.212 122.820 -0.001 0.000 1.986 88 A HA -0.240 4.080 4.320 0.000 0.000 0.220 88 A C 1.973 179.575 177.584 0.030 0.000 1.171 88 A CA 1.698 53.741 52.037 0.009 0.000 0.640 88 A CB -0.907 18.100 19.000 0.012 0.000 0.811 88 A HN 0.471 nan 8.150 nan 0.000 0.451 89 Y N -0.726 119.528 120.300 -0.077 0.000 2.373 89 Y HA 0.227 4.778 4.550 0.000 0.000 0.293 89 Y C 1.714 177.576 175.900 -0.064 0.000 1.129 89 Y CA 1.550 59.606 58.100 -0.073 0.000 1.226 89 Y CB 0.141 38.540 38.460 -0.101 0.000 1.000 89 Y HN 0.442 nan 8.280 nan 0.000 0.549 90 G N -0.593 108.236 108.800 0.048 0.000 2.425 90 G HA2 -0.152 3.808 3.960 0.000 0.000 0.177 90 G HA3 -0.152 3.808 3.960 0.000 0.000 0.177 90 G C -0.253 174.671 174.900 0.040 0.000 0.999 90 G CA -0.096 44.999 45.100 -0.009 0.000 0.723 90 G HN 0.174 nan 8.290 nan 0.000 0.491 91 L N 2.580 123.841 121.223 0.063 0.000 2.371 91 L HA 0.562 4.902 4.340 0.000 0.000 0.272 91 L C 1.354 178.227 176.870 0.005 0.000 1.124 91 L CA -0.035 54.822 54.840 0.029 0.000 0.816 91 L CB 1.331 43.348 42.059 -0.070 0.000 1.129 91 L HN 0.333 nan 8.230 nan 0.000 0.448 92 T N -1.151 113.430 114.554 0.046 0.000 2.909 92 T HA 0.384 4.735 4.350 0.000 0.000 0.289 92 T C 0.008 174.751 174.700 0.072 0.000 1.005 92 T CA -0.644 61.483 62.100 0.045 0.000 1.084 92 T CB 1.267 70.166 68.868 0.052 0.000 0.975 92 T HN 0.504 nan 8.240 nan 0.000 0.509 93 T N 2.597 117.183 114.554 0.053 0.000 2.856 93 T HA 0.598 4.948 4.350 0.000 0.000 0.283 93 T C -0.296 174.451 174.700 0.079 0.000 1.008 93 T CA -0.566 61.584 62.100 0.083 0.000 0.997 93 T CB 1.591 70.477 68.868 0.030 0.000 0.992 93 T HN 0.822 nan 8.240 nan 0.000 0.454 94 T N 2.589 117.202 114.554 0.098 0.000 2.856 94 T HA 0.600 4.951 4.350 0.000 0.000 0.283 94 T C -0.367 174.363 174.700 0.050 0.000 1.008 94 T CA -0.807 61.328 62.100 0.058 0.000 0.997 94 T CB 1.504 70.397 68.868 0.042 0.000 0.992 94 T HN 0.290 nan 8.240 nan 0.000 0.454 95 R N 2.081 122.599 120.500 0.030 0.000 2.337 95 R HA 0.540 4.881 4.340 0.000 0.000 0.319 95 R C -1.307 174.997 176.300 0.007 0.000 0.954 95 R CA -0.663 55.453 56.100 0.026 0.000 0.840 95 R CB -0.130 30.186 30.300 0.026 0.000 1.164 95 R HN 0.452 nan 8.270 nan 0.000 0.472 96 I N 7.388 127.955 120.570 -0.005 0.000 2.371 96 I HA 0.283 4.453 4.170 0.000 0.000 0.290 96 I C -1.777 174.334 176.117 -0.010 0.000 1.028 96 I CA -2.256 59.028 61.300 -0.026 0.000 1.345 96 I CB 1.036 38.992 38.000 -0.072 0.000 1.407 96 I HN 0.529 nan 8.210 nan 0.000 0.501 97 P HA 0.144 nan 4.420 nan 0.000 0.271 97 P C -0.559 176.737 177.300 -0.007 0.000 1.218 97 P CA -0.431 62.667 63.100 -0.004 0.000 0.780 97 P CB 0.679 32.377 31.700 -0.004 0.000 0.901 98 A N 2.251 125.070 122.820 -0.002 0.000 2.555 98 A HA 0.375 4.696 4.320 0.000 0.000 0.233 98 A C 1.596 179.169 177.584 -0.018 0.000 1.060 98 A CA 0.923 52.956 52.037 -0.006 0.000 0.759 98 A CB -1.436 17.564 19.000 0.000 0.000 0.995 98 A HN 0.902 nan 8.150 nan 0.000 0.506 99 G N 0.182 108.963 108.800 -0.032 0.000 2.267 99 G HA2 -0.310 3.651 3.960 0.000 0.000 0.257 99 G HA3 -0.310 3.651 3.960 0.000 0.000 0.257 99 G C 1.070 175.951 174.900 -0.031 0.000 0.998 99 G CA 0.906 45.980 45.100 -0.043 0.000 0.620 99 G HN 0.908 nan 8.290 nan 0.000 0.529 100 E N 0.136 120.325 120.200 -0.019 0.000 2.209 100 E HA -0.008 4.342 4.350 0.000 0.000 0.196 100 E C 1.127 177.737 176.600 0.017 0.000 0.993 100 E CA 0.873 57.269 56.400 -0.007 0.000 0.819 100 E CB -0.062 29.628 29.700 -0.017 0.000 0.745 100 E HN 0.622 nan 8.360 nan 0.000 0.477 101 M N 0.754 120.361 119.600 0.012 0.000 2.393 101 M HA 0.264 4.744 4.480 0.000 0.000 0.316 101 M C -0.576 175.713 176.300 -0.017 0.000 1.087 101 M CA -0.732 54.618 55.300 0.084 0.000 0.937 101 M CB 2.044 34.682 32.600 0.063 0.000 1.668 101 M HN -0.141 nan 8.290 nan 0.000 0.438 102 L N 4.645 125.803 121.223 -0.109 0.000 2.593 102 L HA -0.097 4.243 4.340 0.000 0.000 0.287 102 L C 0.766 177.359 176.870 -0.462 0.000 1.243 102 L CA 0.410 54.992 54.840 -0.429 0.000 0.890 102 L CB 0.129 41.640 42.059 -0.914 0.000 1.134 102 L HN 0.803 nan 8.230 nan 0.000 0.502 103 E N -0.020 119.938 120.200 -0.404 0.000 2.971 103 E HA -0.204 4.146 4.350 0.000 0.000 0.271 103 E C -0.051 176.442 176.600 -0.178 0.000 1.053 103 E CA 1.198 57.397 56.400 -0.336 0.000 0.817 103 E CB -1.855 27.486 29.700 -0.598 0.000 1.410 103 E HN 0.739 nan 8.360 nan 0.000 0.445 104 T N -0.214 114.259 114.554 -0.135 0.000 2.855 104 T HA 0.593 4.944 4.350 0.000 0.000 0.281 104 T C 0.830 175.505 174.700 -0.041 0.000 1.007 104 T CA -0.196 61.850 62.100 -0.090 0.000 1.009 104 T CB 2.148 70.938 68.868 -0.130 0.000 0.983 104 T HN 0.216 nan 8.240 nan 0.000 0.455 105 G N 1.010 109.817 108.800 0.011 0.000 2.516 105 G HA2 0.414 4.374 3.960 0.000 0.000 0.276 105 G HA3 0.414 4.374 3.960 0.000 0.000 0.276 105 G C -0.057 174.866 174.900 0.038 0.000 1.390 105 G CA -0.676 44.448 45.100 0.040 0.000 1.050 105 G HN 0.868 nan 8.290 nan 0.000 0.519 106 E N -1.067 119.164 120.200 0.052 0.000 2.374 106 E HA 0.492 4.842 4.350 0.000 0.000 0.260 106 E C -0.551 176.103 176.600 0.089 0.000 1.101 106 E CA -0.348 56.080 56.400 0.047 0.000 0.907 106 E CB 0.797 30.521 29.700 0.039 0.000 1.014 106 E HN 0.457 nan 8.360 nan 0.000 0.427 107 R N 0.849 121.393 120.500 0.073 0.000 2.795 107 R HA 0.498 4.838 4.340 0.000 0.000 0.275 107 R C -1.265 175.090 176.300 0.092 0.000 0.981 107 R CA -1.059 55.113 56.100 0.120 0.000 0.917 107 R CB 1.935 32.305 30.300 0.116 0.000 1.202 107 R HN 0.314 nan 8.270 nan 0.000 0.469 108 V N 2.218 122.214 119.914 0.137 0.000 2.364 108 V HA 0.389 4.510 4.120 0.000 0.000 0.272 108 V C 0.196 176.417 176.094 0.211 0.000 1.036 108 V CA -0.468 61.926 62.300 0.156 0.000 0.880 108 V CB 0.977 32.903 31.823 0.171 0.000 0.991 108 V HN 0.577 nan 8.190 nan 0.000 0.460 109 R N 4.573 125.171 120.500 0.162 0.000 2.720 109 R HA 0.854 5.194 4.340 0.000 0.000 0.272 109 R C -1.334 175.139 176.300 0.289 0.000 0.991 109 R CA -0.465 55.698 56.100 0.106 0.000 1.010 109 R CB 1.807 32.084 30.300 -0.039 0.000 1.141 109 R HN 0.677 nan 8.270 nan 0.000 0.494 110 F N -1.348 118.629 119.950 0.045 0.000 2.746 110 F HA 0.299 4.826 4.527 0.000 0.000 0.311 110 F C -1.616 174.231 175.800 0.079 0.000 1.135 110 F CA -1.137 56.891 58.000 0.047 0.000 0.954 110 F CB 1.021 40.037 39.000 0.026 0.000 1.276 110 F HN 0.475 nan 8.300 nan 0.000 0.440 111 E N 2.925 123.250 120.200 0.208 0.000 2.216 111 E HA 0.593 4.943 4.350 0.000 0.000 0.279 111 E C -1.204 175.527 176.600 0.219 0.000 0.997 111 E CA -0.724 55.758 56.400 0.136 0.000 0.817 111 E CB 1.426 31.193 29.700 0.110 0.000 1.096 111 E HN 0.755 nan 8.360 nan 0.000 0.393 112 L N 4.850 126.183 121.223 0.183 0.000 2.454 112 L HA 0.268 4.608 4.340 0.000 0.000 0.256 112 L C -1.657 175.295 176.870 0.136 0.000 1.136 112 L CA -1.887 53.069 54.840 0.194 0.000 0.804 112 L CB 0.677 42.860 42.059 0.207 0.000 1.181 112 L HN 0.542 nan 8.230 nan 0.000 0.469 113 P HA -0.094 nan 4.420 nan 0.000 0.226 113 P C 1.057 178.400 177.300 0.072 0.000 1.153 113 P CA 0.738 63.882 63.100 0.074 0.000 0.777 113 P CB 0.201 31.935 31.700 0.056 0.000 0.794 114 S N -2.386 113.375 115.700 0.103 0.000 2.603 114 S HA 0.281 4.751 4.470 0.000 0.000 0.220 114 S C 1.722 176.362 174.600 0.066 0.000 0.967 114 S CA 0.542 58.840 58.200 0.163 0.000 0.920 114 S CB -0.883 62.505 63.200 0.313 0.000 0.773 114 S HN 0.267 nan 8.310 nan 0.000 0.529 115 G N 0.764 109.585 108.800 0.035 0.000 2.234 115 G HA2 -0.215 3.745 3.960 0.000 0.000 0.235 115 G HA3 -0.215 3.745 3.960 0.000 0.000 0.235 115 G C -0.154 174.662 174.900 -0.140 0.000 0.997 115 G CA -0.023 45.025 45.100 -0.088 0.000 0.623 115 G HN 0.705 nan 8.290 nan 0.000 0.514 116 H N 0.398 119.554 119.070 0.143 0.000 2.652 116 H HA 0.630 5.186 4.556 0.000 0.000 0.349 116 H C 0.771 176.164 175.328 0.108 0.000 1.099 116 H CA -0.230 55.905 56.048 0.144 0.000 1.417 116 H CB 0.813 30.695 29.762 0.200 0.000 1.457 116 H HN 0.273 nan 8.280 nan 0.000 0.568 117 L N 3.918 125.260 121.223 0.198 0.000 2.276 117 L HA 0.256 4.596 4.340 0.000 0.000 0.286 117 L C -0.330 176.593 176.870 0.088 0.000 1.061 117 L CA -0.362 54.533 54.840 0.092 0.000 0.807 117 L CB 0.425 42.556 42.059 0.120 0.000 1.177 117 L HN 0.427 nan 8.230 nan 0.000 0.429 118 I N 2.712 123.163 120.570 -0.199 0.000 2.603 118 I HA 0.474 4.644 4.170 0.000 0.000 0.300 118 I C -0.008 175.937 176.117 -0.285 0.000 1.017 118 I CA -0.544 60.659 61.300 -0.162 0.000 1.098 118 I CB 2.003 39.863 38.000 -0.235 0.000 1.279 118 I HN 0.664 nan 8.210 nan 0.000 0.437 119 E N 3.998 124.221 120.200 0.038 0.000 2.343 119 E HA 0.640 4.990 4.350 0.000 0.000 0.270 119 E C -1.623 175.137 176.600 0.267 0.000 0.895 119 E CA -0.917 55.551 56.400 0.114 0.000 0.767 119 E CB 3.148 32.911 29.700 0.106 0.000 1.248 119 E HN 0.127 nan 8.360 nan 0.000 0.440 120 L N 2.328 123.719 121.223 0.280 0.000 2.385 120 L HA 0.467 4.807 4.340 0.000 0.000 0.273 120 L C -1.238 175.787 176.870 0.259 0.000 0.990 120 L CA -0.829 54.162 54.840 0.252 0.000 0.821 120 L CB 0.986 43.185 42.059 0.233 0.000 1.279 120 L HN 0.514 nan 8.230 nan 0.000 0.412 121 Y N 0.788 121.129 120.300 0.070 0.000 2.588 121 Y HA 0.824 5.374 4.550 0.000 0.000 0.343 121 Y C -0.001 175.928 175.900 0.048 0.000 1.065 121 Y CA -0.848 57.283 58.100 0.051 0.000 1.038 121 Y CB 1.494 39.981 38.460 0.045 0.000 1.297 121 Y HN 0.445 nan 8.280 nan 0.000 0.467 122 A N 0.559 123.473 122.820 0.158 0.000 2.108 122 A HA 0.347 4.667 4.320 0.000 0.000 0.206 122 A C -0.039 177.632 177.584 0.145 0.000 1.212 122 A CA 0.121 52.198 52.037 0.066 0.000 0.843 122 A CB -0.004 19.031 19.000 0.058 0.000 0.902 122 A HN 0.773 nan 8.150 nan 0.000 0.477 123 E N -0.173 120.181 120.200 0.256 0.000 2.210 123 E HA 0.572 4.923 4.350 0.000 0.000 0.266 123 E C -1.037 175.710 176.600 0.245 0.000 0.883 123 E CA -0.520 56.006 56.400 0.209 0.000 0.761 123 E CB 2.006 31.776 29.700 0.115 0.000 1.156 123 E HN 0.246 nan 8.360 nan 0.000 0.412 124 K N 1.894 122.416 120.400 0.204 0.000 2.571 124 K HA 0.209 4.529 4.320 0.000 0.000 0.252 124 K C -1.142 175.529 176.600 0.117 0.000 0.956 124 K CA -0.464 55.908 56.287 0.141 0.000 0.822 124 K CB 1.743 34.371 32.500 0.213 0.000 1.286 124 K HN 0.452 nan 8.250 nan 0.000 0.439 125 T N 2.186 116.778 114.554 0.064 0.000 2.933 125 T HA -0.085 4.266 4.350 0.000 0.000 0.306 125 T C 0.036 174.804 174.700 0.113 0.000 1.045 125 T CA 0.147 62.288 62.100 0.068 0.000 1.143 125 T CB 0.039 68.925 68.868 0.030 0.000 1.003 125 T HN 0.583 nan 8.240 nan 0.000 0.540 126 C N 5.592 124.945 119.300 0.090 0.000 2.303 126 C HA 0.506 4.966 4.460 0.000 0.000 0.341 126 C C 1.594 176.632 174.990 0.080 0.000 1.244 126 C CA -0.528 58.542 59.018 0.086 0.000 1.765 126 C CB -1.555 26.225 27.740 0.067 0.000 2.379 126 C HN 0.838 nan 8.230 nan 0.000 0.530 127 V N 4.581 124.545 119.914 0.084 0.000 3.660 127 V HA 0.596 4.716 4.120 0.000 0.000 0.276 127 V C 1.100 177.226 176.094 0.053 0.000 1.317 127 V CA 0.780 63.120 62.300 0.067 0.000 1.097 127 V CB -1.160 30.695 31.823 0.053 0.000 0.863 127 V HN 1.867 nan 8.190 nan 0.000 0.438 128 G N 2.358 111.192 108.800 0.057 0.000 2.757 128 G HA2 -0.247 3.713 3.960 0.000 0.000 0.638 128 G HA3 -0.247 3.713 3.960 0.000 0.000 0.638 128 G C -0.052 174.891 174.900 0.072 0.000 1.344 128 G CA 0.012 45.148 45.100 0.060 0.000 0.855 128 G HN 1.162 nan 8.290 nan 0.000 0.537 129 N N -0.114 118.643 118.700 0.095 0.000 2.328 129 N HA 0.414 5.155 4.740 0.000 0.000 0.247 129 N C 1.483 177.121 175.510 0.214 0.000 1.165 129 N CA 0.449 53.589 53.050 0.149 0.000 0.873 129 N CB 0.718 39.292 38.487 0.145 0.000 1.125 129 N HN 2.289 nan 8.380 nan 0.000 0.513 130 G N 0.731 109.614 108.800 0.139 0.000 2.189 130 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 130 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 130 G C -0.048 174.912 174.900 0.099 0.000 0.975 130 G CA 0.488 45.657 45.100 0.115 0.000 0.644 130 G HN 0.448 nan 8.290 nan 0.000 0.537 131 I N 0.820 121.460 120.570 0.116 0.000 2.530 131 I HA 0.466 4.636 4.170 0.000 0.000 0.297 131 I C 1.025 177.179 176.117 0.061 0.000 1.011 131 I CA -0.772 60.581 61.300 0.088 0.000 1.107 131 I CB 1.899 39.977 38.000 0.130 0.000 1.285 131 I HN 0.137 nan 8.210 nan 0.000 0.436 132 S N 2.908 118.629 115.700 0.036 0.000 2.554 132 S HA -0.095 4.375 4.470 0.000 0.000 0.290 132 S C 0.966 175.587 174.600 0.035 0.000 1.309 132 S CA 0.293 58.509 58.200 0.026 0.000 1.047 132 S CB 0.488 63.694 63.200 0.011 0.000 0.828 132 S HN 0.759 nan 8.310 nan 0.000 0.509 133 E N 1.890 122.108 120.200 0.030 0.000 2.447 133 E HA 0.180 4.530 4.350 0.000 0.000 0.195 133 E C 0.018 176.633 176.600 0.026 0.000 1.028 133 E CA -0.018 56.401 56.400 0.032 0.000 0.876 133 E CB 0.565 30.284 29.700 0.030 0.000 0.885 133 E HN 0.402 nan 8.360 nan 0.000 0.500 134 V N 1.383 121.308 119.914 0.019 0.000 2.495 134 V HA 0.259 4.379 4.120 0.000 0.000 0.298 134 V C -1.162 174.938 176.094 0.010 0.000 1.031 134 V CA -0.824 61.485 62.300 0.014 0.000 0.871 134 V CB 1.349 33.178 31.823 0.010 0.000 0.988 134 V HN 0.327 nan 8.190 nan 0.000 0.432 135 N N 4.597 123.303 118.700 0.010 0.000 2.667 135 N HA -0.111 4.629 4.740 0.000 0.000 0.263 135 N C -2.323 173.188 175.510 0.002 0.000 1.038 135 N CA 1.067 54.120 53.050 0.004 0.000 0.749 135 N CB -1.075 37.411 38.487 -0.003 0.000 0.892 135 N HN 0.775 nan 8.380 nan 0.000 0.546 136 P HA 0.336 nan 4.420 nan 0.000 0.275 136 P C -0.165 177.138 177.300 0.006 0.000 1.227 136 P CA -0.295 62.817 63.100 0.020 0.000 0.781 136 P CB 0.986 32.713 31.700 0.046 0.000 0.906 137 A N 5.121 127.929 122.820 -0.020 0.000 2.272 137 A HA 0.433 4.753 4.320 0.000 0.000 0.275 137 A C -1.048 176.530 177.584 -0.011 0.000 1.096 137 A CA -1.140 50.853 52.037 -0.073 0.000 0.822 137 A CB -0.636 18.258 19.000 -0.178 0.000 1.088 137 A HN 0.479 nan 8.150 nan 0.000 0.495 138 P HA 0.037 nan 4.420 nan 0.000 0.229 138 P C -0.212 177.297 177.300 0.348 0.000 1.160 138 P CA 1.010 64.210 63.100 0.168 0.000 0.777 138 P CB 0.029 31.859 31.700 0.216 0.000 0.814 139 W N -0.195 121.117 121.300 0.020 0.000 2.946 139 W HA 0.327 4.987 4.660 0.000 0.000 0.364 139 W C -1.826 174.594 176.519 -0.164 0.000 1.134 139 W CA -0.736 56.539 57.345 -0.117 0.000 1.140 139 W CB -0.297 29.027 29.460 -0.226 0.000 1.463 139 W HN -0.128 nan 8.180 nan 0.000 0.564 140 N N -0.720 118.006 118.700 0.043 0.000 3.157 140 N HA 0.578 5.319 4.740 0.000 0.000 0.291 140 N C 0.531 176.116 175.510 0.125 0.000 1.515 140 N CA -0.148 52.876 53.050 -0.043 0.000 0.807 140 N CB 0.632 39.075 38.487 -0.074 0.000 1.672 140 N HN 0.538 nan 8.380 nan 0.000 0.592 141 A N -0.594 122.255 122.820 0.048 0.000 2.093 141 A HA -0.263 4.057 4.320 0.000 0.000 0.222 141 A C 1.736 179.298 177.584 -0.035 0.000 1.162 141 A CA 1.759 53.832 52.037 0.061 0.000 0.655 141 A CB -1.089 17.924 19.000 0.022 0.000 0.805 141 A HN 0.721 nan 8.150 nan 0.000 0.461 142 Q N -1.118 118.601 119.800 -0.135 0.000 2.170 142 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 142 Q C 2.229 177.959 176.000 -0.450 0.000 0.976 142 Q CA 1.393 57.069 55.803 -0.211 0.000 0.858 142 Q CB -0.213 28.424 28.738 -0.168 0.000 0.907 142 Q HN 0.714 nan 8.270 nan 0.000 0.433 143 R N 1.150 121.181 120.500 -0.782 0.000 2.241 143 R HA -0.138 4.202 4.340 0.000 0.000 0.224 143 R C 0.368 176.420 176.300 -0.414 0.000 1.101 143 R CA 1.004 56.572 56.100 -0.886 0.000 0.995 143 R CB 0.241 30.009 30.300 -0.886 0.000 0.870 143 R HN 0.320 nan 8.270 nan 0.000 0.463 144 E N -1.172 118.867 120.200 -0.270 0.000 2.651 144 E HA 0.006 4.356 4.350 0.000 0.000 0.208 144 E C -0.943 175.593 176.600 -0.108 0.000 0.997 144 E CA -0.178 56.109 56.400 -0.189 0.000 1.020 144 E CB 0.576 30.170 29.700 -0.176 0.000 1.052 144 E HN 0.247 nan 8.360 nan 0.000 0.465 145 H N 0.802 119.780 119.070 -0.153 0.000 2.641 145 H HA 0.383 4.939 4.556 0.000 0.000 0.295 145 H C 0.732 175.980 175.328 -0.134 0.000 1.070 145 H CA 0.878 56.853 56.048 -0.121 0.000 1.257 145 H CB 0.205 29.910 29.762 -0.095 0.000 1.393 145 H HN 0.313 nan 8.280 nan 0.000 0.464 146 G N 3.694 112.244 108.800 -0.416 0.000 2.645 146 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 146 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 146 G C 1.142 175.917 174.900 -0.208 0.000 1.322 146 G CA 0.059 44.960 45.100 -0.331 0.000 0.898 146 G HN 0.656 nan 8.290 nan 0.000 0.573 147 I N 1.370 121.818 120.570 -0.203 0.000 2.264 147 I HA 0.096 4.266 4.170 0.000 0.000 0.248 147 I C 2.305 178.384 176.117 -0.064 0.000 1.111 147 I CA 1.882 63.102 61.300 -0.132 0.000 1.382 147 I CB -0.602 37.321 38.000 -0.129 0.000 1.060 147 I HN 2.139 nan 8.210 nan 0.000 0.418 148 A N 0.437 123.232 122.820 -0.041 0.000 2.475 148 A HA -0.127 4.193 4.320 0.000 0.000 0.295 148 A C -1.972 175.751 177.584 0.231 0.000 1.457 148 A CA -0.163 51.958 52.037 0.139 0.000 0.734 148 A CB -2.163 16.905 19.000 0.113 0.000 1.118 148 A HN 0.294 nan 8.150 nan 0.000 0.400 149 P HA 0.279 nan 4.420 nan 0.000 0.270 149 P C 0.827 178.117 177.300 -0.017 0.000 1.223 149 P CA -0.347 62.789 63.100 0.060 0.000 0.785 149 P CB 0.598 32.320 31.700 0.038 0.000 0.923 150 I N -0.102 120.422 120.570 -0.076 0.000 2.480 150 I HA -0.044 4.126 4.170 0.000 0.000 0.251 150 I C 1.337 177.321 176.117 -0.222 0.000 1.124 150 I CA 1.354 62.481 61.300 -0.288 0.000 1.444 150 I CB -0.728 37.167 38.000 -0.176 0.000 1.098 150 I HN 0.551 nan 8.210 nan 0.000 0.428 151 Q N -0.767 119.010 119.800 -0.039 0.000 2.702 151 Q HA 0.345 4.685 4.340 0.000 0.000 0.289 151 Q C -1.207 174.861 176.000 0.114 0.000 0.923 151 Q CA -0.942 54.872 55.803 0.017 0.000 0.787 151 Q CB 1.472 30.195 28.738 -0.025 0.000 1.476 151 Q HN -0.045 nan 8.270 nan 0.000 0.402 152 L N 1.993 123.263 121.223 0.078 0.000 2.385 152 L HA 0.244 4.584 4.340 0.000 0.000 0.281 152 L C 0.060 176.897 176.870 -0.055 0.000 1.106 152 L CA 0.868 55.663 54.840 -0.073 0.000 0.856 152 L CB 0.610 42.650 42.059 -0.031 0.000 1.186 152 L HN 0.911 nan 8.230 nan 0.000 0.453 153 D N 2.570 122.918 120.400 -0.086 0.000 2.162 153 D HA 0.016 4.656 4.640 0.000 0.000 0.205 153 D C 0.325 176.686 176.300 0.102 0.000 0.964 153 D CA 1.620 55.667 54.000 0.079 0.000 0.847 153 D CB 0.283 41.288 40.800 0.341 0.000 0.988 153 D HN 0.834 nan 8.370 nan 0.000 0.480 154 H N -2.868 116.145 119.070 -0.095 0.000 2.886 154 H HA 0.305 4.861 4.556 0.000 0.000 0.259 154 H C -1.206 173.939 175.328 -0.304 0.000 1.492 154 H CA -0.569 55.388 56.048 -0.151 0.000 1.163 154 H CB 0.104 29.618 29.762 -0.413 0.000 1.872 154 H HN 0.225 nan 8.280 nan 0.000 0.631 155 C N 0.556 119.566 119.300 -0.483 0.000 3.285 155 C HA 0.801 5.261 4.460 0.000 0.000 0.325 155 C C -1.168 173.397 174.990 -0.709 0.000 1.304 155 C CA -0.899 57.670 59.018 -0.749 0.000 1.319 155 C CB 1.184 28.329 27.740 -0.991 0.000 1.640 155 C HN 0.936 nan 8.230 nan 0.000 0.477 156 L N 2.205 122.933 121.223 -0.825 0.000 2.365 156 L HA 0.853 5.193 4.340 0.000 0.000 0.273 156 L C -1.511 174.952 176.870 -0.678 0.000 1.000 156 L CA -0.566 53.845 54.840 -0.715 0.000 0.819 156 L CB 1.533 43.287 42.059 -0.507 0.000 1.284 156 L HN 0.737 nan 8.230 nan 0.000 0.418 157 L N 4.337 125.106 121.223 -0.757 0.000 2.354 157 L HA 0.491 4.831 4.340 0.000 0.000 0.269 157 L C -1.011 175.823 176.870 -0.059 0.000 1.005 157 L CA -0.575 53.929 54.840 -0.559 0.000 0.819 157 L CB 1.543 42.958 42.059 -1.073 0.000 1.311 157 L HN 0.443 nan 8.230 nan 0.000 0.423 158 Y N 0.725 121.037 120.300 0.020 0.000 2.335 158 Y HA 0.733 5.283 4.550 0.000 0.000 0.339 158 Y C 0.746 176.909 175.900 0.437 0.000 0.987 158 Y CA -1.197 56.977 58.100 0.124 0.000 1.140 158 Y CB 1.812 40.171 38.460 -0.168 0.000 1.173 158 Y HN 0.664 nan 8.280 nan 0.000 0.486 159 G N 3.996 113.126 108.800 0.550 0.000 2.677 159 G HA2 0.369 4.329 3.960 0.000 0.000 0.291 159 G HA3 0.369 4.329 3.960 0.000 0.000 0.291 159 G C -2.598 172.464 174.900 0.269 0.000 1.435 159 G CA -1.326 44.053 45.100 0.466 0.000 0.826 159 G HN 0.189 nan 8.290 nan 0.000 0.491 160 P HA -0.000 nan 4.420 nan 0.000 0.225 160 P C -0.014 177.323 177.300 0.060 0.000 1.156 160 P CA 0.650 63.804 63.100 0.091 0.000 0.787 160 P CB 0.460 32.192 31.700 0.053 0.000 0.802 161 N N 0.273 119.003 118.700 0.051 0.000 2.723 161 N HA 0.138 4.879 4.740 0.000 0.000 0.290 161 N C 0.857 176.358 175.510 -0.015 0.000 1.882 161 N CA -0.427 52.636 53.050 0.022 0.000 0.851 161 N CB 0.753 39.254 38.487 0.025 0.000 1.234 161 N HN -0.077 nan 8.380 nan 0.000 0.491 162 I N 0.539 121.098 120.570 -0.020 0.000 2.423 162 I HA -0.197 3.973 4.170 0.000 0.000 0.254 162 I C 2.372 178.456 176.117 -0.055 0.000 1.151 162 I CA 0.866 62.122 61.300 -0.073 0.000 1.421 162 I CB -1.205 36.785 38.000 -0.017 0.000 1.079 162 I HN 0.232 nan 8.210 nan 0.000 0.431 163 A N 0.656 123.470 122.820 -0.011 0.000 1.898 163 A HA -0.179 4.141 4.320 0.000 0.000 0.216 163 A C 2.278 179.873 177.584 0.018 0.000 1.181 163 A CA 1.397 53.440 52.037 0.011 0.000 0.620 163 A CB -0.470 18.543 19.000 0.022 0.000 0.819 163 A HN 0.470 nan 8.150 nan 0.000 0.442 164 E N -0.365 119.845 120.200 0.018 0.000 2.107 164 E HA -0.066 4.284 4.350 0.000 0.000 0.191 164 E C 1.930 178.540 176.600 0.017 0.000 0.982 164 E CA 1.013 57.442 56.400 0.049 0.000 0.809 164 E CB -0.212 29.525 29.700 0.062 0.000 0.756 164 E HN 0.373 nan 8.360 nan 0.000 0.459 165 V N 1.567 121.443 119.914 -0.064 0.000 2.332 165 V HA -0.322 3.798 4.120 0.000 0.000 0.248 165 V C 2.524 178.613 176.094 -0.010 0.000 1.055 165 V CA 2.107 64.327 62.300 -0.133 0.000 1.038 165 V CB -0.594 30.899 31.823 -0.551 0.000 0.651 165 V HN 0.298 nan 8.190 nan 0.000 0.450 166 Q N 0.031 119.806 119.800 -0.042 0.000 2.030 166 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 166 Q C 2.484 178.526 176.000 0.070 0.000 0.986 166 Q CA 1.859 57.679 55.803 0.030 0.000 0.843 166 Q CB -0.140 28.615 28.738 0.028 0.000 0.904 166 Q HN 0.504 nan 8.270 nan 0.000 0.420 167 K N 0.307 120.738 120.400 0.051 0.000 2.020 167 K HA -0.189 4.131 4.320 0.000 0.000 0.212 167 K C 2.156 178.703 176.600 -0.088 0.000 1.050 167 K CA 1.721 58.039 56.287 0.052 0.000 0.929 167 K CB -0.371 32.213 32.500 0.140 0.000 0.714 167 K HN 0.341 nan 8.250 nan 0.000 0.443 168 I N 0.032 120.486 120.570 -0.194 0.000 2.118 168 I HA -0.316 3.855 4.170 0.000 0.000 0.241 168 I C 2.235 178.123 176.117 -0.382 0.000 1.070 168 I CA 1.582 62.591 61.300 -0.485 0.000 1.327 168 I CB -0.407 37.364 38.000 -0.382 0.000 1.034 168 I HN 0.059 nan 8.210 nan 0.000 0.405 169 F N 0.909 120.717 119.950 -0.236 0.000 2.186 169 F HA -0.205 4.322 4.527 0.000 0.000 0.299 169 F C 2.869 178.638 175.800 -0.052 0.000 1.090 169 F CA 1.902 59.745 58.000 -0.261 0.000 1.307 169 F CB -0.779 37.974 39.000 -0.411 0.000 1.019 169 F HN 0.202 nan 8.300 nan 0.000 0.489 170 T N -2.910 111.742 114.554 0.163 0.000 2.852 170 T HA -0.043 4.307 4.350 0.000 0.000 0.256 170 T C 1.663 176.427 174.700 0.107 0.000 1.038 170 T CA 1.019 63.233 62.100 0.190 0.000 1.141 170 T CB -0.450 68.524 68.868 0.177 0.000 0.869 170 T HN 0.271 nan 8.240 nan 0.000 0.439 171 E N 0.717 120.934 120.200 0.029 0.000 2.158 171 E HA 0.044 4.394 4.350 0.000 0.000 0.191 171 E C 2.184 178.760 176.600 -0.039 0.000 0.982 171 E CA 0.702 57.111 56.400 0.015 0.000 0.823 171 E CB 0.051 29.781 29.700 0.050 0.000 0.766 171 E HN 0.357 nan 8.360 nan 0.000 0.468 172 V N 0.404 120.224 119.914 -0.156 0.000 2.627 172 V HA -0.070 4.051 4.120 0.000 0.000 0.239 172 V C 1.514 177.542 176.094 -0.110 0.000 1.077 172 V CA 0.587 62.779 62.300 -0.180 0.000 1.103 172 V CB 0.063 31.659 31.823 -0.379 0.000 0.802 172 V HN 0.150 nan 8.190 nan 0.000 0.482 173 L N 1.292 122.449 121.223 -0.110 0.000 2.599 173 L HA 0.381 4.721 4.340 0.000 0.000 0.230 173 L C 1.675 178.692 176.870 0.245 0.000 1.141 173 L CA 1.144 56.002 54.840 0.030 0.000 0.877 173 L CB -1.252 40.750 42.059 -0.095 0.000 1.009 173 L HN 0.555 nan 8.230 nan 0.000 0.447 174 G N -1.124 107.795 108.800 0.199 0.000 2.246 174 G HA2 -0.317 3.643 3.960 0.000 0.000 0.273 174 G HA3 -0.317 3.643 3.960 0.000 0.000 0.273 174 G C 0.154 175.201 174.900 0.244 0.000 1.055 174 G CA -0.008 45.201 45.100 0.181 0.000 0.851 174 G HN 0.159 nan 8.290 nan 0.000 0.500 175 F N -0.483 119.546 119.950 0.131 0.000 2.461 175 F HA 0.817 5.344 4.527 0.000 0.000 0.332 175 F C 0.634 176.592 175.800 0.264 0.000 1.073 175 F CA -1.023 57.084 58.000 0.180 0.000 1.017 175 F CB 1.144 40.244 39.000 0.167 0.000 1.301 175 F HN 0.320 nan 8.300 nan 0.000 0.492 176 Y N -1.023 119.436 120.300 0.266 0.000 2.562 176 Y HA 0.617 5.167 4.550 0.000 0.000 0.345 176 Y C -1.697 174.328 175.900 0.209 0.000 1.045 176 Y CA -1.551 56.665 58.100 0.192 0.000 1.028 176 Y CB 0.848 39.385 38.460 0.128 0.000 1.297 176 Y HN 0.435 nan 8.280 nan 0.000 0.463 177 L N 3.476 124.823 121.223 0.208 0.000 2.319 177 L HA 0.239 4.580 4.340 0.000 0.000 0.280 177 L C 0.080 177.034 176.870 0.140 0.000 1.099 177 L CA -0.296 54.623 54.840 0.132 0.000 0.828 177 L CB 1.544 43.703 42.059 0.165 0.000 1.150 177 L HN 0.944 nan 8.230 nan 0.000 0.442 178 V N 3.322 123.281 119.914 0.076 0.000 2.922 178 V HA 0.187 4.307 4.120 0.000 0.000 0.242 178 V C 0.416 176.621 176.094 0.186 0.000 1.094 178 V CA 0.589 62.982 62.300 0.156 0.000 1.106 178 V CB 0.327 32.208 31.823 0.096 0.000 0.799 178 V HN 0.745 nan 8.190 nan 0.000 0.474 179 E N -0.072 120.244 120.200 0.192 0.000 2.390 179 E HA 0.679 5.029 4.350 0.000 0.000 0.277 179 E C -1.393 175.390 176.600 0.305 0.000 0.939 179 E CA -0.833 55.664 56.400 0.163 0.000 0.769 179 E CB 2.792 32.494 29.700 0.003 0.000 1.251 179 E HN 0.355 nan 8.360 nan 0.000 0.450 180 R N -1.085 119.564 120.500 0.249 0.000 2.710 180 R HA 0.578 4.918 4.340 0.000 0.000 0.270 180 R C -1.630 174.829 176.300 0.265 0.000 1.021 180 R CA -0.820 55.474 56.100 0.325 0.000 0.889 180 R CB 0.680 31.104 30.300 0.206 0.000 1.243 180 R HN 0.185 nan 8.270 nan 0.000 0.464 181 V N 2.798 122.849 119.914 0.229 0.000 2.333 181 V HA 0.312 4.432 4.120 0.000 0.000 0.274 181 V C -0.305 175.845 176.094 0.093 0.000 1.028 181 V CA -0.841 61.510 62.300 0.084 0.000 0.851 181 V CB 1.043 32.661 31.823 -0.341 0.000 1.000 181 V HN 0.504 nan 8.190 nan 0.000 0.456 182 L N 3.802 125.099 121.223 0.123 0.000 2.461 182 L HA 0.221 4.561 4.340 0.000 0.000 0.272 182 L C 1.016 177.968 176.870 0.137 0.000 1.197 182 L CA 0.966 55.870 54.840 0.106 0.000 0.836 182 L CB 1.075 43.185 42.059 0.086 0.000 1.105 182 L HN 0.730 nan 8.230 nan 0.000 0.477 183 S N 3.322 119.068 115.700 0.076 0.000 2.568 183 S HA 0.097 4.567 4.470 0.000 0.000 0.282 183 S C -1.389 173.216 174.600 0.008 0.000 1.338 183 S CA -0.818 57.394 58.200 0.020 0.000 1.045 183 S CB 0.503 63.695 63.200 -0.013 0.000 0.873 183 S HN 0.523 nan 8.310 nan 0.000 0.516 184 P HA -0.155 nan 4.420 nan 0.000 0.219 184 P C 0.393 177.695 177.300 0.002 0.000 1.149 184 P CA 1.661 64.690 63.100 -0.118 0.000 0.835 184 P CB 0.187 31.656 31.700 -0.385 0.000 0.778 185 D N -4.625 115.766 120.400 -0.014 0.000 1.562 185 D HA -0.030 4.610 4.640 0.000 0.000 0.519 185 D C 0.775 177.074 176.300 -0.002 0.000 1.238 185 D CA 0.658 54.661 54.000 0.006 0.000 0.809 185 D CB -1.032 39.772 40.800 0.006 0.000 3.046 185 D HN -0.046 nan 8.370 nan 0.000 0.227 186 G N 2.271 111.062 108.800 -0.015 0.000 2.789 186 G HA2 0.257 4.217 3.960 0.000 0.000 0.281 186 G HA3 0.257 4.217 3.960 0.000 0.000 0.281 186 G C -0.117 174.776 174.900 -0.011 0.000 0.708 186 G CA 0.100 45.193 45.100 -0.011 0.000 2.067 186 G HN 0.129 nan 8.290 nan 0.000 0.554 187 D N 0.492 120.893 120.400 0.001 0.000 2.461 187 D HA 0.309 4.950 4.640 0.000 0.000 0.231 187 D C 0.864 177.169 176.300 0.009 0.000 1.208 187 D CA 1.301 55.307 54.000 0.009 0.000 0.879 187 D CB 0.743 41.553 40.800 0.017 0.000 1.220 187 D HN 0.402 nan 8.370 nan 0.000 0.480 188 S N -0.366 115.344 115.700 0.018 0.000 2.714 188 S HA 0.169 4.639 4.470 0.000 0.000 0.282 188 S C -2.241 172.379 174.600 0.034 0.000 1.209 188 S CA -0.764 57.449 58.200 0.021 0.000 1.165 188 S CB 0.243 63.450 63.200 0.012 0.000 1.267 188 S HN 0.354 nan 8.310 nan 0.000 0.447 189 D N 1.757 122.178 120.400 0.036 0.000 2.502 189 D HA 0.471 5.111 4.640 0.000 0.000 0.249 189 D C 0.286 176.610 176.300 0.040 0.000 1.092 189 D CA -0.468 53.560 54.000 0.047 0.000 0.839 189 D CB 1.615 42.446 40.800 0.051 0.000 1.264 189 D HN 0.393 nan 8.370 nan 0.000 0.511 190 M N 0.482 120.108 119.600 0.043 0.000 2.465 190 M HA 0.258 4.738 4.480 0.000 0.000 0.249 190 M C 0.814 177.094 176.300 -0.034 0.000 1.130 190 M CA 0.246 55.573 55.300 0.044 0.000 1.067 190 M CB 0.398 33.084 32.600 0.144 0.000 1.394 190 M HN 0.381 nan 8.290 nan 0.000 0.483 191 G N 1.596 110.365 108.800 -0.052 0.000 2.742 191 G HA2 0.665 4.625 3.960 0.000 0.000 0.296 191 G HA3 0.665 4.625 3.960 0.000 0.000 0.296 191 G C -1.406 173.486 174.900 -0.014 0.000 1.436 191 G CA -0.661 44.359 45.100 -0.133 0.000 0.928 191 G HN 0.253 nan 8.290 nan 0.000 0.520 192 I N -2.496 117.890 120.570 -0.307 0.000 2.722 192 I HA 0.699 4.869 4.170 0.000 0.000 0.295 192 I C -1.436 174.476 176.117 -0.342 0.000 1.161 192 I CA -1.382 59.888 61.300 -0.049 0.000 1.032 192 I CB 2.688 40.691 38.000 0.005 0.000 1.244 192 I HN 0.490 nan 8.210 nan 0.000 0.421 193 W N 6.338 127.594 121.300 -0.073 0.000 2.475 193 W HA 0.613 5.273 4.660 0.000 0.000 0.320 193 W C -1.372 175.109 176.519 -0.063 0.000 1.022 193 W CA -0.656 56.607 57.345 -0.136 0.000 1.240 193 W CB 2.162 31.444 29.460 -0.298 0.000 1.328 193 W HN 0.311 nan 8.180 nan 0.000 0.439 194 L N 2.870 124.145 121.223 0.088 0.000 2.329 194 L HA 0.521 4.861 4.340 0.000 0.000 0.279 194 L C 0.298 177.267 176.870 0.166 0.000 1.014 194 L CA -0.520 54.384 54.840 0.106 0.000 0.814 194 L CB 1.872 43.977 42.059 0.076 0.000 1.257 194 L HN 0.181 nan 8.230 nan 0.000 0.424 195 S N 0.542 116.183 115.700 -0.098 0.000 2.513 195 S HA 0.479 4.949 4.470 0.000 0.000 0.299 195 S C 0.118 174.475 174.600 -0.405 0.000 1.087 195 S CA -0.725 57.323 58.200 -0.253 0.000 1.012 195 S CB 1.423 64.342 63.200 -0.469 0.000 1.044 195 S HN 0.799 nan 8.310 nan 0.000 0.485 196 C N 2.196 121.126 119.300 -0.618 0.000 3.115 196 C HA 0.708 5.169 4.460 0.000 0.000 0.277 196 C C 0.787 175.611 174.990 -0.277 0.000 1.460 196 C CA 0.095 58.640 59.018 -0.788 0.000 1.789 196 C CB -2.103 24.634 27.740 -1.672 0.000 2.674 196 C HN 0.747 nan 8.230 nan 0.000 0.582 197 S N -0.052 115.594 115.700 -0.090 0.000 3.939 197 S HA 0.447 4.917 4.470 0.000 0.000 0.302 197 S C 0.067 174.694 174.600 0.046 0.000 1.108 197 S CA 0.049 58.224 58.200 -0.042 0.000 1.225 197 S CB 0.012 63.121 63.200 -0.151 0.000 1.467 197 S HN 0.629 nan 8.310 nan 0.000 0.735 198 H N 0.209 119.213 119.070 -0.110 0.000 2.475 198 H HA 0.530 5.086 4.556 0.000 0.000 0.276 198 H C -0.591 174.654 175.328 -0.137 0.000 1.126 198 H CA -0.627 55.247 56.048 -0.291 0.000 1.023 198 H CB -0.238 29.055 29.762 -0.782 0.000 1.669 198 H HN 0.296 nan 8.280 nan 0.000 0.573 199 K N 0.722 121.041 120.400 -0.135 0.000 2.098 199 K HA 0.231 4.551 4.320 0.000 0.000 0.261 199 K C 1.033 177.593 176.600 -0.067 0.000 0.987 199 K CA -0.655 55.572 56.287 -0.100 0.000 0.916 199 K CB 2.982 35.429 32.500 -0.087 0.000 1.039 199 K HN -0.141 nan 8.250 nan 0.000 0.455 200 V N 1.440 121.290 119.914 -0.108 0.000 2.324 200 V HA -0.215 3.905 4.120 0.000 0.000 0.250 200 V C 0.710 176.852 176.094 0.081 0.000 1.060 200 V CA 1.591 63.808 62.300 -0.139 0.000 1.042 200 V CB -1.005 30.647 31.823 -0.285 0.000 0.650 200 V HN 0.866 nan 8.190 nan 0.000 0.450 201 H N -2.683 116.317 119.070 -0.117 0.000 3.121 201 H HA 0.277 4.833 4.556 0.000 0.000 0.337 201 H C -0.706 174.607 175.328 -0.025 0.000 1.198 201 H CA -0.809 55.192 56.048 -0.078 0.000 1.274 201 H CB 0.653 30.396 29.762 -0.032 0.000 1.954 201 H HN 0.054 nan 8.280 nan 0.000 0.531 202 D N 1.832 122.258 120.400 0.045 0.000 2.366 202 D HA 0.244 4.884 4.640 0.000 0.000 0.205 202 D C 0.533 176.977 176.300 0.241 0.000 1.022 202 D CA 0.572 54.684 54.000 0.187 0.000 0.868 202 D CB 1.619 42.637 40.800 0.363 0.000 0.953 202 D HN 0.426 nan 8.370 nan 0.000 0.514 203 I N -0.333 120.291 120.570 0.090 0.000 2.947 203 I HA 0.443 4.613 4.170 0.000 0.000 0.301 203 I C -2.105 173.842 176.117 -0.283 0.000 1.453 203 I CA -0.658 60.544 61.300 -0.163 0.000 0.984 203 I CB 2.181 40.067 38.000 -0.190 0.000 1.333 203 I HN -0.177 nan 8.210 nan 0.000 0.475 204 A N 4.418 126.855 122.820 -0.638 0.000 2.539 204 A HA 0.880 5.200 4.320 0.000 0.000 0.296 204 A C -2.059 174.900 177.584 -1.042 0.000 1.073 204 A CA -0.302 51.239 52.037 -0.827 0.000 0.700 204 A CB 1.384 19.751 19.000 -1.055 0.000 1.296 204 A HN 0.476 nan 8.150 nan 0.000 0.405 205 F N 0.542 120.103 119.950 -0.648 0.000 2.569 205 F HA 0.592 5.119 4.527 0.000 0.000 0.312 205 F C -0.260 175.325 175.800 -0.359 0.000 1.109 205 F CA -0.657 57.092 58.000 -0.418 0.000 0.919 205 F CB 2.687 41.500 39.000 -0.311 0.000 1.211 205 F HN 0.352 nan 8.300 nan 0.000 0.446 206 V N 1.920 121.863 119.914 0.049 0.000 2.487 206 V HA 0.325 4.445 4.120 0.000 0.000 0.298 206 V C -0.298 175.844 176.094 0.080 0.000 1.028 206 V CA -0.985 61.335 62.300 0.034 0.000 0.860 206 V CB 1.666 33.563 31.823 0.123 0.000 0.991 206 V HN 0.651 nan 8.190 nan 0.000 0.427 207 E N 3.538 123.780 120.200 0.070 0.000 2.608 207 E HA 0.061 4.411 4.350 0.000 0.000 0.259 207 E C -1.348 175.343 176.600 0.152 0.000 0.951 207 E CA 0.972 57.434 56.400 0.105 0.000 0.945 207 E CB 0.052 29.805 29.700 0.088 0.000 0.916 207 E HN 0.528 nan 8.360 nan 0.000 0.477 208 Y N 4.153 124.444 120.300 -0.014 0.000 2.457 208 Y HA 0.212 4.763 4.550 0.000 0.000 0.322 208 Y C -2.350 173.563 175.900 0.021 0.000 1.218 208 Y CA -1.799 56.273 58.100 -0.046 0.000 1.116 208 Y CB 1.601 39.987 38.460 -0.124 0.000 1.335 208 Y HN 0.448 nan 8.280 nan 0.000 0.452 209 P HA -0.165 nan 4.420 nan 0.000 0.213 209 P C -0.557 176.637 177.300 -0.175 0.000 1.176 209 P CA 1.632 64.569 63.100 -0.272 0.000 0.919 209 P CB 0.235 31.711 31.700 -0.373 0.000 0.791 210 E N 0.249 120.289 120.200 -0.267 0.000 2.415 210 E HA 0.029 4.379 4.350 0.000 0.000 0.263 210 E C -0.040 176.649 176.600 0.149 0.000 0.995 210 E CA 0.331 56.731 56.400 0.001 0.000 0.915 210 E CB 0.193 29.957 29.700 0.106 0.000 0.951 210 E HN 0.124 nan 8.360 nan 0.000 0.449 211 K N 0.768 121.207 120.400 0.065 0.000 2.118 211 K HA 0.317 4.637 4.320 0.000 0.000 0.264 211 K C 0.700 177.245 176.600 -0.092 0.000 1.000 211 K CA 0.221 56.508 56.287 -0.000 0.000 0.929 211 K CB 1.272 33.755 32.500 -0.029 0.000 1.021 211 K HN 0.735 nan 8.250 nan 0.000 0.463 212 G N 1.545 110.072 108.800 -0.455 0.000 2.153 212 G HA2 -0.246 3.715 3.960 0.000 0.000 0.252 212 G HA3 -0.246 3.715 3.960 0.000 0.000 0.252 212 G C -0.232 174.651 174.900 -0.029 0.000 0.994 212 G CA 0.060 44.850 45.100 -0.517 0.000 0.698 212 G HN 0.383 nan 8.290 nan 0.000 0.521 213 K N 0.269 120.808 120.400 0.231 0.000 2.298 213 K HA 0.368 4.688 4.320 0.000 0.000 0.280 213 K C 0.354 177.109 176.600 0.258 0.000 1.032 213 K CA -0.536 55.919 56.287 0.281 0.000 0.958 213 K CB 1.646 34.368 32.500 0.370 0.000 0.978 213 K HN 0.307 nan 8.250 nan 0.000 0.472 214 L N 4.297 125.569 121.223 0.081 0.000 2.265 214 L HA 0.152 4.492 4.340 0.000 0.000 0.289 214 L C 0.904 177.674 176.870 -0.167 0.000 1.033 214 L CA -0.143 54.666 54.840 -0.051 0.000 0.814 214 L CB 0.920 42.959 42.059 -0.032 0.000 1.203 214 L HN 0.764 nan 8.230 nan 0.000 0.423 215 H N 5.551 124.362 119.070 -0.433 0.000 2.343 215 H HA 0.109 4.665 4.556 0.000 0.000 0.303 215 H C -0.078 175.116 175.328 -0.224 0.000 1.068 215 H CA 1.660 57.404 56.048 -0.508 0.000 1.359 215 H CB 0.333 29.631 29.762 -0.774 0.000 1.402 215 H HN 0.773 nan 8.280 nan 0.000 0.515 216 H N -3.078 115.793 119.070 -0.333 0.000 2.984 216 H HA 0.223 4.780 4.556 0.000 0.000 0.298 216 H C -1.498 173.674 175.328 -0.261 0.000 1.378 216 H CA -0.771 55.082 56.048 -0.325 0.000 1.241 216 H CB -0.090 29.355 29.762 -0.528 0.000 1.894 216 H HN 0.199 nan 8.280 nan 0.000 0.511 217 C N 1.082 120.327 119.300 -0.092 0.000 2.397 217 C HA 0.733 5.194 4.460 0.000 0.000 0.343 217 C C 0.516 175.355 174.990 -0.251 0.000 1.188 217 C CA -0.236 58.645 59.018 -0.228 0.000 1.992 217 C CB 1.383 29.132 27.740 0.014 0.000 2.358 217 C HN 0.691 nan 8.230 nan 0.000 0.518 218 S N 0.828 116.152 115.700 -0.626 0.000 2.526 218 S HA 0.857 5.327 4.470 0.000 0.000 0.293 218 S C -1.497 172.721 174.600 -0.636 0.000 1.092 218 S CA -0.395 57.512 58.200 -0.487 0.000 0.980 218 S CB 0.503 63.250 63.200 -0.755 0.000 1.048 218 S HN 0.481 nan 8.310 nan 0.000 0.483 219 F N 2.985 123.037 119.950 0.170 0.000 2.529 219 F HA 0.547 5.074 4.527 0.000 0.000 0.320 219 F C -0.297 175.592 175.800 0.148 0.000 1.118 219 F CA -0.971 57.104 58.000 0.125 0.000 0.915 219 F CB 1.494 40.519 39.000 0.042 0.000 1.161 219 F HN 0.431 nan 8.300 nan 0.000 0.445 220 L N 4.013 125.324 121.223 0.147 0.000 2.331 220 L HA 0.553 4.893 4.340 0.000 0.000 0.278 220 L C -1.081 175.729 176.870 -0.101 0.000 1.106 220 L CA -0.075 54.647 54.840 -0.197 0.000 0.824 220 L CB 0.373 42.305 42.059 -0.213 0.000 1.142 220 L HN 0.479 nan 8.230 nan 0.000 0.443 221 L N 4.006 125.137 121.223 -0.154 0.000 2.334 221 L HA 0.442 4.782 4.340 0.000 0.000 0.270 221 L C 1.382 178.225 176.870 -0.045 0.000 1.018 221 L CA -0.173 54.644 54.840 -0.039 0.000 0.811 221 L CB 1.278 43.343 42.059 0.009 0.000 1.271 221 L HN 0.601 nan 8.230 nan 0.000 0.443 222 E N 0.367 120.574 120.200 0.011 0.000 2.085 222 E HA -0.086 4.264 4.350 0.000 0.000 0.194 222 E C 0.231 176.850 176.600 0.032 0.000 0.994 222 E CA 1.397 57.812 56.400 0.026 0.000 0.801 222 E CB 0.064 29.788 29.700 0.041 0.000 0.743 222 E HN 0.700 nan 8.360 nan 0.000 0.453 223 S N -2.486 113.243 115.700 0.049 0.000 2.672 223 S HA 0.149 4.619 4.470 0.000 0.000 0.271 223 S C 0.096 174.813 174.600 0.196 0.000 1.171 223 S CA -0.821 57.443 58.200 0.106 0.000 0.817 223 S CB 0.240 63.495 63.200 0.092 0.000 1.150 223 S HN 0.392 nan 8.310 nan 0.000 0.478 224 W N 0.948 122.245 121.300 -0.004 0.000 2.363 224 W HA -0.103 4.557 4.660 0.000 0.000 0.296 224 W C 1.522 178.037 176.519 -0.006 0.000 1.212 224 W CA 1.742 59.088 57.345 0.003 0.000 1.260 224 W CB -0.025 29.442 29.460 0.013 0.000 1.131 224 W HN 0.923 nan 8.180 nan 0.000 0.530 225 E N -0.189 120.013 120.200 0.003 0.000 2.072 225 E HA -0.264 4.086 4.350 0.000 0.000 0.191 225 E C 2.245 178.743 176.600 -0.170 0.000 0.985 225 E CA 1.013 57.307 56.400 -0.177 0.000 0.801 225 E CB -0.175 29.471 29.700 -0.091 0.000 0.750 225 E HN 0.166 nan 8.360 nan 0.000 0.452 226 Q N 0.100 119.853 119.800 -0.078 0.000 2.181 226 Q HA -0.126 4.214 4.340 0.000 0.000 0.205 226 Q C 2.274 178.226 176.000 -0.080 0.000 0.980 226 Q CA 0.829 56.587 55.803 -0.074 0.000 0.862 226 Q CB -0.274 28.446 28.738 -0.029 0.000 0.905 226 Q HN 0.218 nan 8.270 nan 0.000 0.429 227 V N 0.805 120.682 119.914 -0.062 0.000 2.427 227 V HA -0.214 3.907 4.120 0.000 0.000 0.248 227 V C 2.243 178.192 176.094 -0.241 0.000 1.051 227 V CA 1.232 63.498 62.300 -0.056 0.000 1.048 227 V CB -0.521 31.400 31.823 0.164 0.000 0.666 227 V HN 0.229 nan 8.190 nan 0.000 0.456 228 L N 0.523 121.489 121.223 -0.429 0.000 2.056 228 L HA -0.103 4.237 4.340 0.000 0.000 0.207 228 L C 2.579 179.304 176.870 -0.242 0.000 1.078 228 L CA 2.029 56.613 54.840 -0.428 0.000 0.749 228 L CB -0.622 41.131 42.059 -0.510 0.000 0.901 228 L HN 0.240 nan 8.230 nan 0.000 0.433 229 R N -0.439 119.942 120.500 -0.198 0.000 2.115 229 R HA -0.111 4.229 4.340 0.000 0.000 0.230 229 R C 2.041 178.269 176.300 -0.120 0.000 1.111 229 R CA 1.248 57.260 56.100 -0.147 0.000 0.976 229 R CB -0.330 29.888 30.300 -0.137 0.000 0.870 229 R HN 0.465 nan 8.270 nan 0.000 0.445 230 A N 0.213 122.971 122.820 -0.103 0.000 1.968 230 A HA 0.024 4.344 4.320 0.000 0.000 0.217 230 A C 2.292 179.835 177.584 -0.068 0.000 1.169 230 A CA 1.295 53.289 52.037 -0.071 0.000 0.638 230 A CB -0.863 18.123 19.000 -0.023 0.000 0.812 230 A HN 0.564 nan 8.150 nan 0.000 0.446 231 G N -0.217 108.531 108.800 -0.087 0.000 2.408 231 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 231 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 231 G C 1.119 175.974 174.900 -0.075 0.000 1.150 231 G CA 1.122 46.175 45.100 -0.080 0.000 0.776 231 G HN 0.451 nan 8.290 nan 0.000 0.542 232 D N 0.671 121.017 120.400 -0.091 0.000 2.123 232 D HA -0.034 4.606 4.640 0.000 0.000 0.200 232 D C 2.551 178.809 176.300 -0.072 0.000 0.976 232 D CA 0.376 54.328 54.000 -0.080 0.000 0.831 232 D CB -0.102 40.645 40.800 -0.089 0.000 0.974 232 D HN 0.335 nan 8.370 nan 0.000 0.469 233 I N 0.586 121.105 120.570 -0.085 0.000 2.286 233 I HA -0.238 3.933 4.170 0.000 0.000 0.248 233 I C 2.441 178.514 176.117 -0.073 0.000 1.115 233 I CA 0.779 62.023 61.300 -0.094 0.000 1.392 233 I CB -0.128 37.796 38.000 -0.127 0.000 1.065 233 I HN -0.033 nan 8.210 nan 0.000 0.418 234 M N -0.600 118.972 119.600 -0.046 0.000 2.132 234 M HA -0.188 4.292 4.480 0.000 0.000 0.263 234 M C 2.567 178.873 176.300 0.011 0.000 1.065 234 M CA 1.472 56.772 55.300 0.000 0.000 1.122 234 M CB -0.350 32.263 32.600 0.021 0.000 1.365 234 M HN 0.141 nan 8.290 nan 0.000 0.411 235 S N 0.531 116.225 115.700 -0.010 0.000 2.356 235 S HA -0.189 4.281 4.470 0.000 0.000 0.223 235 S C 1.943 176.540 174.600 -0.004 0.000 1.032 235 S CA 1.453 59.650 58.200 -0.005 0.000 1.005 235 S CB -0.239 62.948 63.200 -0.021 0.000 0.867 235 S HN 0.462 nan 8.310 nan 0.000 0.449 236 M N 1.051 120.639 119.600 -0.020 0.000 2.108 236 M HA -0.137 4.344 4.480 0.000 0.000 0.261 236 M C 0.796 177.093 176.300 -0.006 0.000 1.066 236 M CA 1.883 57.171 55.300 -0.021 0.000 1.107 236 M CB -0.458 32.118 32.600 -0.039 0.000 1.356 236 M HN 0.280 nan 8.290 nan 0.000 0.406 237 N N 0.960 119.660 118.700 -0.000 0.000 2.434 237 N HA -0.015 4.725 4.740 0.000 0.000 0.196 237 N C -0.668 174.881 175.510 0.064 0.000 1.183 237 N CA 0.114 53.182 53.050 0.029 0.000 0.849 237 N CB 0.109 38.606 38.487 0.016 0.000 0.992 237 N HN 0.229 nan 8.380 nan 0.000 0.460 238 E N -0.574 119.655 120.200 0.049 0.000 2.238 238 E HA -0.200 4.150 4.350 0.000 0.000 0.219 238 E C -0.597 176.061 176.600 0.098 0.000 1.275 238 E CA 0.388 56.822 56.400 0.057 0.000 0.714 238 E CB -1.740 27.985 29.700 0.041 0.000 1.154 238 E HN 0.146 nan 8.360 nan 0.000 0.363 239 V N 0.846 120.839 119.914 0.132 0.000 2.775 239 V HA 0.030 4.150 4.120 0.000 0.000 0.299 239 V C 0.934 177.127 176.094 0.165 0.000 1.062 239 V CA -0.045 62.383 62.300 0.214 0.000 1.063 239 V CB 0.956 32.946 31.823 0.278 0.000 0.994 239 V HN 0.236 nan 8.190 nan 0.000 0.483 240 N N 2.276 121.097 118.700 0.201 0.000 2.437 240 N HA 0.376 5.117 4.740 0.000 0.000 0.243 240 N C -0.793 174.884 175.510 0.278 0.000 1.041 240 N CA -0.426 52.762 53.050 0.229 0.000 0.940 240 N CB 1.358 39.980 38.487 0.226 0.000 1.133 240 N HN 0.440 nan 8.380 nan 0.000 0.506 241 V N 1.979 121.979 119.914 0.144 0.000 2.530 241 V HA -0.001 4.119 4.120 0.000 0.000 0.282 241 V C 1.054 177.129 176.094 -0.031 0.000 1.048 241 V CA -0.134 62.160 62.300 -0.011 0.000 0.997 241 V CB 1.441 33.244 31.823 -0.033 0.000 0.987 241 V HN 0.709 nan 8.190 nan 0.000 0.477 242 D N 3.221 123.386 120.400 -0.391 0.000 2.154 242 D HA 0.049 4.690 4.640 0.000 0.000 0.211 242 D C 0.396 176.576 176.300 -0.200 0.000 0.977 242 D CA 1.038 54.721 54.000 -0.529 0.000 0.869 242 D CB 0.397 40.534 40.800 -1.105 0.000 1.022 242 D HN 0.459 nan 8.370 nan 0.000 0.461 243 I N 0.792 121.222 120.570 -0.233 0.000 2.531 243 I HA 0.415 4.585 4.170 0.000 0.000 0.283 243 I C 0.380 176.390 176.117 -0.179 0.000 1.083 243 I CA -0.718 60.470 61.300 -0.186 0.000 1.071 243 I CB 1.298 39.149 38.000 -0.247 0.000 1.210 243 I HN 0.074 nan 8.210 nan 0.000 0.450 244 G N 7.456 116.192 108.800 -0.107 0.000 2.855 244 G HA2 0.075 4.035 3.960 0.000 0.000 0.248 244 G HA3 0.075 4.035 3.960 0.000 0.000 0.248 244 G C -2.413 172.459 174.900 -0.046 0.000 1.243 244 G CA -0.610 44.447 45.100 -0.071 0.000 0.881 244 G HN 0.505 nan 8.290 nan 0.000 0.598 245 P HA 0.087 nan 4.420 nan 0.000 0.261 245 P C -0.094 177.323 177.300 0.195 0.000 1.173 245 P CA 0.730 63.913 63.100 0.139 0.000 0.760 245 P CB 0.862 32.595 31.700 0.055 0.000 0.783 246 T N 1.866 116.542 114.554 0.203 0.000 2.775 246 T HA 0.291 4.641 4.350 0.000 0.000 0.320 246 T C -1.019 173.667 174.700 -0.023 0.000 1.597 246 T CA -0.854 61.291 62.100 0.075 0.000 1.022 246 T CB 1.050 69.895 68.868 -0.037 0.000 1.485 246 T HN 0.283 nan 8.240 nan 0.000 0.494 247 R N 2.377 122.833 120.500 -0.073 0.000 2.441 247 R HA 0.308 4.648 4.340 0.000 0.000 0.300 247 R C 1.450 177.720 176.300 -0.050 0.000 1.284 247 R CA 0.717 56.752 56.100 -0.108 0.000 1.069 247 R CB -1.503 28.728 30.300 -0.114 0.000 1.087 247 R HN 0.887 nan 8.270 nan 0.000 0.519 248 H N 2.427 121.398 119.070 -0.165 0.000 2.315 248 H HA -0.344 4.212 4.556 0.000 0.000 0.284 248 H C 1.038 176.214 175.328 -0.253 0.000 1.102 248 H CA 2.415 58.337 56.048 -0.209 0.000 1.159 248 H CB 0.316 29.977 29.762 -0.168 0.000 1.382 248 H HN 0.733 nan 8.280 nan 0.000 0.542 249 G N -1.456 107.191 108.800 -0.255 0.000 2.472 249 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 249 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 249 G C 0.748 175.145 174.900 -0.839 0.000 2.125 249 G CA 0.798 45.628 45.100 -0.450 0.000 1.637 249 G HN 0.997 nan 8.290 nan 0.000 0.548 250 V N -0.205 118.921 119.914 -1.313 0.000 3.366 250 V HA 0.570 4.690 4.120 0.000 0.000 0.325 250 V C 0.917 176.314 176.094 -1.162 0.000 1.168 250 V CA 2.175 63.498 62.300 -1.629 0.000 1.348 250 V CB -0.671 30.206 31.823 -1.577 0.000 1.069 250 V HN 1.240 nan 8.190 nan 0.000 0.416 251 T N -0.007 114.111 114.554 -0.728 0.000 4.643 251 T HA 0.148 4.498 4.350 0.000 0.000 0.307 251 T C 0.699 175.303 174.700 -0.160 0.000 0.936 251 T CA 0.231 62.053 62.100 -0.462 0.000 0.626 251 T CB -0.154 68.370 68.868 -0.575 0.000 0.965 251 T HN 0.565 nan 8.240 nan 0.000 0.670 252 R N 0.269 120.711 120.500 -0.096 0.000 3.989 252 R HA -0.134 4.207 4.340 0.000 0.000 0.377 252 R C 0.557 176.876 176.300 0.032 0.000 1.158 252 R CA 0.754 56.862 56.100 0.014 0.000 1.035 252 R CB -1.774 28.599 30.300 0.123 0.000 1.557 252 R HN 0.483 nan 8.270 nan 0.000 0.551 253 G N -0.150 108.704 108.800 0.090 0.000 2.377 253 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 253 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 253 G C -0.124 174.866 174.900 0.150 0.000 1.150 253 G CA -0.382 44.859 45.100 0.235 0.000 0.847 253 G HN 0.217 nan 8.290 nan 0.000 0.501 254 C N 1.495 120.852 119.300 0.094 0.000 2.246 254 C HA 0.750 5.210 4.460 0.000 0.000 0.329 254 C C 0.849 176.003 174.990 0.272 0.000 1.221 254 C CA -0.458 58.514 59.018 -0.076 0.000 1.697 254 C CB -0.352 26.983 27.740 -0.676 0.000 2.312 254 C HN 0.815 nan 8.230 nan 0.000 0.509 255 T N 3.308 117.994 114.554 0.219 0.000 2.865 255 T HA 0.765 5.116 4.350 0.000 0.000 0.294 255 T C -1.355 173.396 174.700 0.086 0.000 1.119 255 T CA -0.419 61.812 62.100 0.219 0.000 1.007 255 T CB 0.938 69.881 68.868 0.124 0.000 1.225 255 T HN 0.514 nan 8.240 nan 0.000 0.515 256 I N 2.857 123.480 120.570 0.087 0.000 2.499 256 I HA 0.386 4.556 4.170 0.000 0.000 0.288 256 I C -1.328 174.793 176.117 0.006 0.000 1.048 256 I CA -0.957 60.332 61.300 -0.017 0.000 1.062 256 I CB 1.802 39.791 38.000 -0.018 0.000 1.238 256 I HN 0.563 nan 8.210 nan 0.000 0.426 257 Y N 4.775 124.843 120.300 -0.388 0.000 2.353 257 Y HA 0.719 5.269 4.550 0.001 0.000 0.340 257 Y C 0.414 175.865 175.900 -0.749 0.000 0.972 257 Y CA -1.184 56.558 58.100 -0.597 0.000 1.157 257 Y CB 1.530 39.622 38.460 -0.613 0.000 1.157 257 Y HN 0.586 nan 8.280 nan 0.000 0.495 258 A N 3.622 125.920 122.820 -0.871 0.000 2.435 258 A HA 0.807 5.127 4.320 0.000 0.000 0.296 258 A C -1.533 175.528 177.584 -0.871 0.000 1.147 258 A CA -0.731 50.789 52.037 -0.862 0.000 0.775 258 A CB 1.560 20.110 19.000 -0.751 0.000 1.340 258 A HN 0.677 nan 8.150 nan 0.000 0.427 259 W N 0.355 121.532 121.300 -0.204 0.000 2.627 259 W HA 0.380 5.040 4.660 0.000 0.000 0.339 259 W C -0.522 176.034 176.519 0.061 0.000 1.058 259 W CA -0.385 56.933 57.345 -0.045 0.000 1.223 259 W CB 1.637 31.056 29.460 -0.067 0.000 1.389 259 W HN 0.807 nan 8.180 nan 0.000 0.541 260 D N 1.491 122.049 120.400 0.264 0.000 2.360 260 D HA 0.149 4.789 4.640 0.000 0.000 0.242 260 D C -1.469 174.642 176.300 -0.315 0.000 1.184 260 D CA -1.680 52.184 54.000 -0.227 0.000 0.930 260 D CB 1.443 42.276 40.800 0.054 0.000 1.161 260 D HN -0.091 nan 8.370 nan 0.000 0.447 261 P HA 0.043 nan 4.420 nan 0.000 0.233 261 P C 0.439 177.664 177.300 -0.124 0.000 1.167 261 P CA 0.729 63.673 63.100 -0.259 0.000 0.770 261 P CB 0.394 31.958 31.700 -0.226 0.000 0.837 262 S N -2.032 113.616 115.700 -0.087 0.000 2.517 262 S HA 0.314 4.784 4.470 0.000 0.000 0.214 262 S C 1.543 176.124 174.600 -0.031 0.000 0.991 262 S CA 0.609 58.788 58.200 -0.035 0.000 0.906 262 S CB -0.027 63.176 63.200 0.006 0.000 0.789 262 S HN 0.294 nan 8.310 nan 0.000 0.513 263 G N 1.867 110.658 108.800 -0.015 0.000 2.175 263 G HA2 -0.187 3.773 3.960 0.000 0.000 0.182 263 G HA3 -0.187 3.773 3.960 0.000 0.000 0.182 263 G C -0.402 174.593 174.900 0.159 0.000 1.003 263 G CA -0.741 44.345 45.100 -0.024 0.000 0.666 263 G HN 0.492 nan 8.290 nan 0.000 0.506 264 N N 0.892 119.714 118.700 0.204 0.000 2.406 264 N HA 0.419 5.159 4.740 0.000 0.000 0.251 264 N C 0.443 176.166 175.510 0.355 0.000 1.069 264 N CA -0.517 52.683 53.050 0.250 0.000 0.947 264 N CB 0.726 39.360 38.487 0.245 0.000 1.111 264 N HN 0.454 nan 8.380 nan 0.000 0.497 265 R N 3.253 123.894 120.500 0.235 0.000 2.543 265 R HA 0.225 4.565 4.340 0.000 0.000 0.277 265 R C -0.931 175.401 176.300 0.055 0.000 1.074 265 R CA -0.067 55.982 56.100 -0.085 0.000 1.076 265 R CB 0.323 30.347 30.300 -0.461 0.000 0.993 265 R HN 0.527 nan 8.270 nan 0.000 0.459 266 F N 0.028 119.905 119.950 -0.122 0.000 2.629 266 F HA 0.531 5.059 4.527 0.000 0.000 0.316 266 F C -1.234 174.514 175.800 -0.087 0.000 1.081 266 F CA -1.216 56.801 58.000 0.028 0.000 0.954 266 F CB 1.451 40.620 39.000 0.281 0.000 1.337 266 F HN 0.573 nan 8.300 nan 0.000 0.474 267 E N 0.882 121.194 120.200 0.187 0.000 2.256 267 E HA 0.513 4.864 4.350 0.000 0.000 0.268 267 E C -1.712 175.137 176.600 0.415 0.000 0.877 267 E CA -0.902 55.551 56.400 0.089 0.000 0.757 267 E CB 2.175 31.822 29.700 -0.090 0.000 1.183 267 E HN 0.879 nan 8.360 nan 0.000 0.418 268 T N 2.082 116.848 114.554 0.354 0.000 2.786 268 T HA 0.655 5.005 4.350 0.000 0.000 0.283 268 T C -0.526 174.429 174.700 0.425 0.000 0.992 268 T CA -0.661 61.672 62.100 0.389 0.000 0.954 268 T CB 0.196 69.222 68.868 0.263 0.000 0.934 268 T HN 0.425 nan 8.240 nan 0.000 0.440 269 F N 1.955 122.021 119.950 0.193 0.000 2.745 269 F HA 0.921 5.449 4.527 0.000 0.000 0.316 269 F C -1.585 174.324 175.800 0.182 0.000 1.155 269 F CA -1.939 56.177 58.000 0.194 0.000 0.937 269 F CB 1.663 40.783 39.000 0.200 0.000 1.361 269 F HN 0.822 nan 8.300 nan 0.000 0.472 270 M N 0.941 120.466 119.600 -0.125 0.000 2.644 270 M HA 0.923 5.404 4.480 0.000 0.000 0.273 270 M C -0.498 175.804 176.300 0.004 0.000 1.253 270 M CA -0.078 55.054 55.300 -0.280 0.000 0.852 270 M CB 1.649 34.216 32.600 -0.054 0.000 1.708 270 M HN 2.289 nan 8.290 nan 0.000 0.471 271 G N -0.631 108.158 108.800 -0.018 0.000 2.690 271 G HA2 0.546 4.506 3.960 0.000 0.000 0.686 271 G HA3 0.546 4.506 3.960 0.000 0.000 0.686 271 G C -0.345 174.611 174.900 0.093 0.000 1.277 271 G CA -0.185 44.945 45.100 0.050 0.000 0.799 271 G HN 2.860 nan 8.290 nan 0.000 0.613 272 G N -0.759 108.042 108.800 0.001 0.000 2.350 272 G HA2 0.705 4.665 3.960 0.000 0.000 0.305 272 G HA3 0.705 4.665 3.960 0.000 0.000 0.305 272 G C -0.453 174.307 174.900 -0.235 0.000 1.479 272 G CA 0.164 45.193 45.100 -0.117 0.000 0.949 272 G HN 2.190 nan 8.290 nan 0.000 0.651 273 Y N -0.652 119.558 120.300 -0.150 0.000 2.453 273 Y HA 0.821 5.371 4.550 0.000 0.000 0.344 273 Y C 0.487 176.142 175.900 -0.408 0.000 1.323 273 Y CA -1.127 56.848 58.100 -0.209 0.000 1.526 273 Y CB 0.817 39.284 38.460 0.011 0.000 1.603 273 Y HN 0.529 nan 8.280 nan 0.000 0.563 274 H N 1.177 120.517 119.070 0.451 0.000 2.541 274 H HA 0.296 4.852 4.556 0.000 0.000 0.246 274 H C -2.761 172.757 175.328 0.316 0.000 1.341 274 H CA -1.808 54.414 56.048 0.290 0.000 1.469 274 H CB 0.651 30.581 29.762 0.280 0.000 1.472 274 H HN 0.485 nan 8.280 nan 0.000 0.503 275 P HA 0.176 nan 4.420 nan 0.000 0.278 275 P C -0.814 176.386 177.300 -0.167 0.000 1.238 275 P CA -0.167 63.129 63.100 0.325 0.000 0.794 275 P CB 1.403 33.438 31.700 0.559 0.000 0.955 276 Y N 1.217 121.222 120.300 -0.491 0.000 2.570 276 Y HA 0.300 4.850 4.550 0.000 0.000 0.345 276 Y C -1.282 174.179 175.900 -0.731 0.000 1.014 276 Y CA -2.101 55.694 58.100 -0.509 0.000 1.063 276 Y CB 1.401 39.489 38.460 -0.620 0.000 1.272 276 Y HN 0.237 nan 8.280 nan 0.000 0.477 277 P HA -0.216 nan 4.420 nan 0.000 0.218 277 P C 0.634 177.687 177.300 -0.412 0.000 1.146 277 P CA 2.081 64.603 63.100 -0.963 0.000 0.820 277 P CB 0.208 31.611 31.700 -0.494 0.000 0.778 278 D N -2.970 117.310 120.400 -0.202 0.000 2.349 278 D HA -0.116 4.525 4.640 0.000 0.000 0.224 278 D C 0.494 176.931 176.300 0.230 0.000 1.029 278 D CA 0.075 54.082 54.000 0.011 0.000 0.879 278 D CB -0.578 40.250 40.800 0.047 0.000 0.906 278 D HN 0.259 nan 8.370 nan 0.000 0.528 279 Y N 0.812 121.131 120.300 0.032 0.000 2.300 279 Y HA 0.203 4.753 4.550 0.000 0.000 0.328 279 Y C 1.249 177.216 175.900 0.111 0.000 1.270 279 Y CA -0.949 57.205 58.100 0.090 0.000 1.352 279 Y CB 0.982 39.538 38.460 0.161 0.000 1.286 279 Y HN -0.241 nan 8.280 nan 0.000 0.536 280 E N 3.191 123.534 120.200 0.238 0.000 2.277 280 E HA 0.251 4.601 4.350 0.000 0.000 0.274 280 E C -2.198 174.497 176.600 0.158 0.000 1.022 280 E CA -1.865 54.628 56.400 0.156 0.000 0.853 280 E CB 0.938 30.677 29.700 0.065 0.000 1.086 280 E HN 0.379 nan 8.360 nan 0.000 0.397 281 P HA 0.197 nan 4.420 nan 0.000 0.274 281 P C -0.258 177.050 177.300 0.014 0.000 1.256 281 P CA -0.245 62.928 63.100 0.121 0.000 0.795 281 P CB 0.881 32.660 31.700 0.131 0.000 1.038 282 L N 0.082 121.289 121.223 -0.027 0.000 2.358 282 L HA 0.470 4.810 4.340 0.000 0.000 0.268 282 L C 0.585 177.329 176.870 -0.209 0.000 1.032 282 L CA -0.596 54.136 54.840 -0.179 0.000 0.805 282 L CB 1.416 43.323 42.059 -0.254 0.000 1.253 282 L HN 0.390 nan 8.230 nan 0.000 0.452 283 S N -0.538 114.940 115.700 -0.370 0.000 2.548 283 S HA 0.588 5.059 4.470 0.000 0.000 0.286 283 S C -1.673 172.601 174.600 -0.543 0.000 1.098 283 S CA -0.614 57.409 58.200 -0.295 0.000 0.930 283 S CB 1.564 64.678 63.200 -0.142 0.000 1.070 283 S HN 0.394 nan 8.310 nan 0.000 0.480 284 W N 1.626 122.883 121.300 -0.072 0.000 2.600 284 W HA 0.442 5.102 4.660 0.000 0.000 0.325 284 W C 0.354 176.871 176.519 -0.004 0.000 1.034 284 W CA -0.739 56.569 57.345 -0.061 0.000 1.226 284 W CB 1.238 30.639 29.460 -0.099 0.000 1.379 284 W HN 0.655 nan 8.180 nan 0.000 0.466 285 T N -0.718 113.967 114.554 0.218 0.000 2.907 285 T HA -0.005 4.346 4.350 0.000 0.000 0.298 285 T C 0.719 175.569 174.700 0.249 0.000 1.017 285 T CA -0.266 61.946 62.100 0.186 0.000 1.118 285 T CB 0.859 69.800 68.868 0.122 0.000 0.948 285 T HN 0.469 nan 8.240 nan 0.000 0.531 286 Y N 2.928 123.315 120.300 0.145 0.000 2.096 286 Y HA -0.316 4.235 4.550 0.000 0.000 0.278 286 Y C 1.881 177.866 175.900 0.141 0.000 1.192 286 Y CA 2.713 60.926 58.100 0.187 0.000 1.143 286 Y CB -0.685 37.861 38.460 0.143 0.000 0.963 286 Y HN 0.905 nan 8.280 nan 0.000 0.505 287 D N -1.218 119.242 120.400 0.101 0.000 2.117 287 D HA -0.212 4.428 4.640 0.000 0.000 0.197 287 D C 1.962 178.197 176.300 -0.108 0.000 0.987 287 D CA 1.380 55.356 54.000 -0.040 0.000 0.829 287 D CB -0.748 40.074 40.800 0.037 0.000 0.961 287 D HN 0.321 nan 8.370 nan 0.000 0.460 288 N N -0.116 118.590 118.700 0.011 0.000 2.025 288 N HA -0.196 4.545 4.740 0.000 0.000 0.194 288 N C 1.682 177.149 175.510 -0.072 0.000 1.044 288 N CA 0.976 54.045 53.050 0.031 0.000 0.851 288 N CB -0.366 38.247 38.487 0.210 0.000 1.036 288 N HN 0.190 nan 8.380 nan 0.000 0.422 289 F N 1.977 121.807 119.950 -0.199 0.000 2.154 289 F HA -0.153 4.374 4.527 0.000 0.000 0.301 289 F C 2.242 177.740 175.800 -0.503 0.000 1.087 289 F CA 1.522 59.334 58.000 -0.314 0.000 1.274 289 F CB -0.703 38.167 39.000 -0.217 0.000 1.009 289 F HN 0.096 nan 8.300 nan 0.000 0.485 290 A N -0.317 121.965 122.820 -0.898 0.000 2.131 290 A HA -0.203 4.117 4.320 0.000 0.000 0.220 290 A C 2.013 179.013 177.584 -0.975 0.000 1.158 290 A CA 1.707 52.820 52.037 -1.539 0.000 0.665 290 A CB -0.674 17.605 19.000 -1.202 0.000 0.795 290 A HN 0.685 nan 8.150 nan 0.000 0.460 291 Q N -0.511 118.959 119.800 -0.549 0.000 2.408 291 Q HA 0.160 4.500 4.340 0.000 0.000 0.205 291 Q C 1.202 177.029 176.000 -0.289 0.000 0.919 291 Q CA 0.083 55.694 55.803 -0.320 0.000 0.932 291 Q CB 0.152 28.768 28.738 -0.203 0.000 1.058 291 Q HN 0.592 nan 8.270 nan 0.000 0.517 292 G N 0.243 108.806 108.800 -0.395 0.000 2.651 292 G HA2 0.184 4.144 3.960 0.000 0.000 0.260 292 G HA3 0.184 4.144 3.960 0.000 0.000 0.260 292 G C 0.336 175.111 174.900 -0.208 0.000 1.216 292 G CA -0.488 44.428 45.100 -0.307 0.000 0.913 292 G HN 0.056 nan 8.290 nan 0.000 0.535 293 L N -0.234 120.919 121.223 -0.117 0.000 2.478 293 L HA 0.130 4.470 4.340 0.000 0.000 0.223 293 L C 1.641 178.568 176.870 0.096 0.000 1.140 293 L CA 0.993 55.778 54.840 -0.093 0.000 0.842 293 L CB -0.059 41.782 42.059 -0.362 0.000 0.953 293 L HN 0.381 nan 8.230 nan 0.000 0.452 294 D N -2.077 118.390 120.400 0.112 0.000 2.369 294 D HA -0.024 4.616 4.640 0.000 0.000 0.211 294 D C 0.244 176.637 176.300 0.155 0.000 1.077 294 D CA -0.087 54.022 54.000 0.181 0.000 0.842 294 D CB 0.198 41.278 40.800 0.467 0.000 0.947 294 D HN 0.128 nan 8.370 nan 0.000 0.509 295 Y N 2.330 122.430 120.300 -0.334 0.000 2.632 295 Y HA 0.085 4.636 4.550 0.000 0.000 0.329 295 Y C -1.502 174.382 175.900 -0.026 0.000 1.174 295 Y CA -2.076 55.757 58.100 -0.445 0.000 1.469 295 Y CB 0.819 38.930 38.460 -0.581 0.000 1.242 295 Y HN -0.151 nan 8.280 nan 0.000 0.540 296 P HA -0.221 nan 4.420 nan 0.000 0.216 296 P C 0.091 177.246 177.300 -0.242 0.000 1.150 296 P CA 1.479 64.468 63.100 -0.185 0.000 0.843 296 P CB 0.161 31.735 31.700 -0.210 0.000 0.787 297 Q N 0.103 119.446 119.800 -0.761 0.000 2.256 297 Q HA 0.297 4.637 4.340 0.000 0.000 0.232 297 Q C 0.186 176.085 176.000 -0.168 0.000 0.965 297 Q CA -0.279 55.242 55.803 -0.471 0.000 0.908 297 Q CB 1.095 29.494 28.738 -0.564 0.000 1.209 297 Q HN 0.117 nan 8.270 nan 0.000 0.489 298 R N 0.000 120.498 120.500 -0.003 0.000 2.786 298 R HA 0.000 4.340 4.340 0.000 0.000 0.208 298 R CA 0.000 56.145 56.100 0.075 0.000 0.921 298 R CB 0.000 30.364 30.300 0.107 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535