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 2zqk_1_B DATA FIRST_RESID 5 DATA SEQUENCE TFFDELKIDN KVDIIGNNVR GELPNIWLQY GQFKLKASGG DGTYSWYSEN DATA SEQUENCE TSIATVDASG KVTLNGKGSV VIKATSGDKQ TVSYTIKAPS YMIKVDKQAY DATA SEQUENCE YADAMSIcKN LLPSTQTVLS DIYDSWGAAN KYSHYSSMNS ITAWIKQTSS DATA SEQUENCE EQRSGVSSTY NLITQNPLPG VNVNTPNVYA VcVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.041 174.700 -1.099 0.000 1.109 5 T CA 0.000 61.626 62.100 -0.791 0.000 1.349 5 T CB 0.000 68.442 68.868 -0.710 0.000 0.612 6 F N 1.899 121.358 119.950 -0.819 0.000 2.539 6 F HA 0.904 5.431 4.527 -0.000 0.000 0.318 6 F C -1.348 174.085 175.800 -0.612 0.000 1.135 6 F CA -2.854 54.718 58.000 -0.712 0.000 0.915 6 F CB 0.229 39.057 39.000 -0.287 0.000 1.176 6 F HN -0.110 nan 8.300 nan 0.000 0.440 7 F N 0.294 120.390 119.950 0.244 0.000 2.598 7 F HA 0.576 5.103 4.527 -0.000 0.000 0.327 7 F C 0.047 175.906 175.800 0.099 0.000 1.057 7 F CA -1.319 56.775 58.000 0.156 0.000 0.957 7 F CB 0.906 39.968 39.000 0.103 0.000 1.278 7 F HN 0.314 nan 8.300 nan 0.000 0.484 8 D N 0.105 120.682 120.400 0.294 0.000 2.329 8 D HA 0.107 4.747 4.640 -0.000 0.000 0.246 8 D C -0.257 176.128 176.300 0.143 0.000 1.111 8 D CA -0.429 53.669 54.000 0.163 0.000 0.941 8 D CB 0.839 41.713 40.800 0.125 0.000 1.169 8 D HN 0.631 nan 8.370 nan 0.000 0.441 9 E N 1.415 121.671 120.200 0.094 0.000 2.415 9 E HA 0.015 4.365 4.350 -0.000 0.000 0.260 9 E C -0.434 176.202 176.600 0.061 0.000 1.016 9 E CA -0.641 55.803 56.400 0.073 0.000 0.924 9 E CB 0.401 30.131 29.700 0.049 0.000 0.961 9 E HN 0.208 nan 8.360 nan 0.000 0.459 10 L N 5.272 126.527 121.223 0.053 0.000 2.485 10 L HA 0.104 4.444 4.340 -0.000 0.000 0.275 10 L C -0.390 176.473 176.870 -0.012 0.000 1.207 10 L CA 0.950 55.799 54.840 0.016 0.000 0.855 10 L CB 0.204 42.263 42.059 -0.001 0.000 1.114 10 L HN 0.717 nan 8.230 nan 0.000 0.485 11 K N 4.209 124.582 120.400 -0.045 0.000 2.579 11 K HA 0.562 4.882 4.320 -0.000 0.000 0.284 11 K C -1.623 174.953 176.600 -0.039 0.000 0.990 11 K CA -0.863 55.411 56.287 -0.022 0.000 0.880 11 K CB 1.161 33.666 32.500 0.010 0.000 1.488 11 K HN 0.474 nan 8.250 nan 0.000 0.425 12 I N 1.493 122.080 120.570 0.028 0.000 2.410 12 I HA 0.140 4.310 4.170 -0.000 0.000 0.286 12 I C -0.371 175.814 176.117 0.113 0.000 1.009 12 I CA -0.876 60.468 61.300 0.073 0.000 1.111 12 I CB 1.727 39.827 38.000 0.168 0.000 1.262 12 I HN 0.674 nan 8.210 nan 0.000 0.443 13 D N 4.376 124.820 120.400 0.074 0.000 2.571 13 D HA -0.122 4.518 4.640 -0.000 0.000 0.231 13 D C 0.847 177.223 176.300 0.127 0.000 1.133 13 D CA 0.811 54.854 54.000 0.072 0.000 0.862 13 D CB 0.873 41.697 40.800 0.040 0.000 1.179 13 D HN 0.559 nan 8.370 nan 0.000 0.474 14 N N 2.440 121.211 118.700 0.118 0.000 2.331 14 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 14 N C -0.166 175.420 175.510 0.127 0.000 1.019 14 N CA 0.861 54.004 53.050 0.155 0.000 0.881 14 N CB 0.268 38.799 38.487 0.074 0.000 0.972 14 N HN 0.276 nan 8.380 nan 0.000 0.435 15 K N 0.665 121.098 120.400 0.055 0.000 2.248 15 K HA 0.220 4.540 4.320 -0.000 0.000 0.281 15 K C -0.500 176.090 176.600 -0.017 0.000 1.054 15 K CA -0.645 55.646 56.287 0.005 0.000 0.903 15 K CB 1.932 34.426 32.500 -0.010 0.000 1.077 15 K HN -0.032 nan 8.250 nan 0.000 0.474 16 V N -0.810 119.067 119.914 -0.061 0.000 3.234 16 V HA 0.448 4.568 4.120 -0.000 0.000 0.317 16 V C -0.520 175.542 176.094 -0.053 0.000 1.081 16 V CA -0.740 61.518 62.300 -0.069 0.000 1.037 16 V CB 1.572 33.323 31.823 -0.120 0.000 1.148 16 V HN 0.584 nan 8.190 nan 0.000 0.453 17 D N 1.243 121.641 120.400 -0.003 0.000 2.461 17 D HA 0.560 5.200 4.640 -0.000 0.000 0.240 17 D C -0.598 175.734 176.300 0.054 0.000 1.094 17 D CA -0.122 53.877 54.000 -0.001 0.000 0.868 17 D CB 0.842 41.639 40.800 -0.005 0.000 1.062 17 D HN 0.535 nan 8.370 nan 0.000 0.530 18 I N 3.357 123.935 120.570 0.013 0.000 2.662 18 I HA -0.041 4.129 4.170 -0.000 0.000 0.285 18 I C 1.338 177.543 176.117 0.146 0.000 1.161 18 I CA -0.003 61.354 61.300 0.095 0.000 1.415 18 I CB 0.388 38.323 38.000 -0.108 0.000 1.385 18 I HN 0.439 nan 8.210 nan 0.000 0.552 19 I N 5.391 126.119 120.570 0.264 0.000 2.163 19 I HA -0.216 3.953 4.170 -0.000 0.000 0.243 19 I C 2.420 178.504 176.117 -0.055 0.000 1.085 19 I CA 1.878 63.246 61.300 0.114 0.000 1.347 19 I CB -1.092 37.002 38.000 0.157 0.000 1.044 19 I HN 0.821 nan 8.210 nan 0.000 0.408 20 G N 1.211 109.983 108.800 -0.046 0.000 2.672 20 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 20 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 20 G C 1.079 175.905 174.900 -0.123 0.000 1.238 20 G CA 1.401 46.352 45.100 -0.247 0.000 0.791 20 G HN 0.649 nan 8.290 nan 0.000 0.606 21 N N -0.628 118.045 118.700 -0.044 0.000 2.275 21 N HA 0.072 4.812 4.740 -0.000 0.000 0.236 21 N C 0.311 175.789 175.510 -0.054 0.000 1.154 21 N CA 0.218 53.226 53.050 -0.070 0.000 0.866 21 N CB 0.248 38.682 38.487 -0.089 0.000 1.093 21 N HN 0.233 nan 8.380 nan 0.000 0.515 22 N N 0.046 118.722 118.700 -0.041 0.000 2.809 22 N HA -0.149 4.591 4.740 -0.000 0.000 0.244 22 N C -0.403 175.083 175.510 -0.041 0.000 1.018 22 N CA 0.695 53.724 53.050 -0.034 0.000 0.917 22 N CB -1.150 37.318 38.487 -0.033 0.000 1.130 22 N HN 0.171 nan 8.380 nan 0.000 0.591 23 V N 1.070 120.949 119.914 -0.059 0.000 2.740 23 V HA 0.066 4.186 4.120 -0.000 0.000 0.303 23 V C 1.131 177.178 176.094 -0.078 0.000 1.054 23 V CA 0.186 62.443 62.300 -0.072 0.000 1.106 23 V CB 1.285 33.049 31.823 -0.099 0.000 0.957 23 V HN 0.148 nan 8.190 nan 0.000 0.486 24 R N 2.160 122.621 120.500 -0.065 0.000 2.338 24 R HA 0.657 4.997 4.340 -0.000 0.000 0.317 24 R C 0.062 176.320 176.300 -0.070 0.000 0.968 24 R CA 0.384 56.448 56.100 -0.060 0.000 0.849 24 R CB 1.373 31.651 30.300 -0.037 0.000 1.128 24 R HN 1.035 nan 8.270 nan 0.000 0.448 25 G N 2.175 110.923 108.800 -0.086 0.000 2.325 25 G HA2 0.023 3.983 3.960 -0.000 0.000 0.295 25 G HA3 0.023 3.983 3.960 -0.000 0.000 0.295 25 G C -1.439 173.400 174.900 -0.102 0.000 1.274 25 G CA -0.896 44.154 45.100 -0.084 0.000 0.857 25 G HN 0.531 nan 8.290 nan 0.000 0.499 26 E N -0.523 119.622 120.200 -0.092 0.000 2.398 26 E HA 0.256 4.606 4.350 -0.000 0.000 0.263 26 E C -0.005 176.492 176.600 -0.172 0.000 1.046 26 E CA -0.445 55.901 56.400 -0.089 0.000 0.908 26 E CB 1.364 31.027 29.700 -0.062 0.000 0.963 26 E HN 0.418 nan 8.360 nan 0.000 0.431 27 L N 5.020 126.131 121.223 -0.188 0.000 2.513 27 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 27 L C -2.256 174.485 176.870 -0.215 0.000 1.187 27 L CA -0.814 53.813 54.840 -0.355 0.000 0.895 27 L CB 0.044 41.876 42.059 -0.378 0.000 1.147 27 L HN 0.314 nan 8.230 nan 0.000 0.483 28 P HA -0.003 nan 4.420 nan 0.000 0.266 28 P C 0.068 177.476 177.300 0.180 0.000 1.193 28 P CA 0.112 63.142 63.100 -0.117 0.000 0.770 28 P CB 0.439 31.954 31.700 -0.309 0.000 0.836 29 N N 2.248 121.015 118.700 0.110 0.000 2.463 29 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 29 N C 0.004 175.496 175.510 -0.031 0.000 1.078 29 N CA 0.469 53.571 53.050 0.086 0.000 0.902 29 N CB 0.020 38.505 38.487 -0.004 0.000 0.970 29 N HN 0.304 nan 8.380 nan 0.000 0.451 30 I N -1.685 118.923 120.570 0.062 0.000 2.436 30 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 30 I C -1.339 174.990 176.117 0.353 0.000 1.010 30 I CA -0.799 60.376 61.300 -0.209 0.000 1.098 30 I CB 0.180 37.913 38.000 -0.446 0.000 1.266 30 I HN -0.184 nan 8.210 nan 0.000 0.434 31 W N 5.941 127.169 121.300 -0.120 0.000 2.627 31 W HA 0.592 5.252 4.660 -0.000 0.000 0.339 31 W C -0.618 175.711 176.519 -0.318 0.000 1.058 31 W CA -1.629 55.655 57.345 -0.102 0.000 1.223 31 W CB 1.247 30.637 29.460 -0.117 0.000 1.389 31 W HN 0.479 nan 8.180 nan 0.000 0.541 32 L N 2.734 123.669 121.223 -0.481 0.000 2.264 32 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 32 L C 0.508 177.109 176.870 -0.449 0.000 1.044 32 L CA -0.329 54.232 54.840 -0.465 0.000 0.807 32 L CB 0.843 42.483 42.059 -0.698 0.000 1.192 32 L HN 0.508 nan 8.230 nan 0.000 0.425 33 Q N 4.080 123.711 119.800 -0.283 0.000 2.361 33 Q HA 0.001 4.341 4.340 -0.000 0.000 0.276 33 Q C -0.570 175.170 176.000 -0.434 0.000 1.022 33 Q CA 0.721 56.262 55.803 -0.436 0.000 0.898 33 Q CB 0.152 28.513 28.738 -0.628 0.000 1.246 33 Q HN 0.828 nan 8.270 nan 0.000 0.410 34 Y N -0.983 119.142 120.300 -0.291 0.000 4.841 34 Y HA -0.269 4.281 4.550 -0.000 0.000 0.242 34 Y C 0.683 176.319 175.900 -0.441 0.000 1.002 34 Y CA -0.223 57.666 58.100 -0.353 0.000 2.011 34 Y CB -1.844 36.273 38.460 -0.571 0.000 1.554 34 Y HN 0.754 nan 8.280 nan 0.000 0.618 35 G N 0.927 109.381 108.800 -0.578 0.000 2.503 35 G HA2 0.511 4.471 3.960 -0.000 0.000 0.257 35 G HA3 0.511 4.471 3.960 -0.000 0.000 0.257 35 G C -0.382 174.178 174.900 -0.566 0.000 1.214 35 G CA -0.228 44.191 45.100 -1.135 0.000 0.839 35 G HN 0.284 nan 8.290 nan 0.000 0.559 36 Q N -0.672 118.964 119.800 -0.274 0.000 2.421 36 Q HA 0.644 4.984 4.340 -0.000 0.000 0.280 36 Q C -1.300 174.935 176.000 0.391 0.000 1.085 36 Q CA -0.695 55.153 55.803 0.075 0.000 0.807 36 Q CB 2.938 31.744 28.738 0.114 0.000 1.405 36 Q HN 0.666 nan 8.270 nan 0.000 0.419 37 F N -2.135 117.870 119.950 0.091 0.000 2.654 37 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 37 F C -1.246 174.481 175.800 -0.122 0.000 1.108 37 F CA -1.237 56.768 58.000 0.009 0.000 0.957 37 F CB 1.328 40.304 39.000 -0.040 0.000 1.309 37 F HN 0.117 nan 8.300 nan 0.000 0.446 38 K N 2.456 122.865 120.400 0.016 0.000 2.156 38 K HA 0.584 4.904 4.320 -0.000 0.000 0.271 38 K C -1.183 175.355 176.600 -0.102 0.000 0.995 38 K CA -0.722 55.479 56.287 -0.142 0.000 0.890 38 K CB 2.089 34.523 32.500 -0.109 0.000 1.073 38 K HN 0.689 nan 8.250 nan 0.000 0.454 39 L N 3.068 124.123 121.223 -0.280 0.000 2.275 39 L HA 0.253 4.593 4.340 -0.000 0.000 0.288 39 L C -0.025 176.798 176.870 -0.077 0.000 1.046 39 L CA -0.758 53.939 54.840 -0.239 0.000 0.805 39 L CB 1.100 42.935 42.059 -0.373 0.000 1.193 39 L HN 0.376 nan 8.230 nan 0.000 0.426 40 K N 3.907 124.301 120.400 -0.010 0.000 2.250 40 K HA 0.508 4.828 4.320 -0.000 0.000 0.285 40 K C -0.474 176.161 176.600 0.059 0.000 1.097 40 K CA -0.129 56.185 56.287 0.045 0.000 0.913 40 K CB 0.854 33.368 32.500 0.024 0.000 1.179 40 K HN 0.570 nan 8.250 nan 0.000 0.462 41 A N 3.066 125.920 122.820 0.057 0.000 2.282 41 A HA 0.772 5.092 4.320 -0.000 0.000 0.319 41 A C -0.683 176.766 177.584 -0.226 0.000 1.121 41 A CA -0.251 51.653 52.037 -0.223 0.000 0.836 41 A CB 0.795 19.368 19.000 -0.711 0.000 1.146 41 A HN 0.909 nan 8.150 nan 0.000 0.494 42 S N -0.982 114.577 115.700 -0.236 0.000 2.611 42 S HA 0.856 5.326 4.470 -0.000 0.000 0.268 42 S C 0.069 174.703 174.600 0.056 0.000 1.156 42 S CA 0.298 58.507 58.200 0.015 0.000 0.817 42 S CB 0.706 63.934 63.200 0.046 0.000 1.122 42 S HN 2.813 nan 8.310 nan 0.000 0.466 43 G N 0.204 109.095 108.800 0.150 0.000 2.482 43 G HA2 0.391 4.351 3.960 -0.000 0.000 0.214 43 G HA3 0.391 4.351 3.960 -0.000 0.000 0.214 43 G C 1.002 176.002 174.900 0.167 0.000 1.271 43 G CA 0.517 45.701 45.100 0.139 0.000 0.944 43 G HN 2.695 nan 8.290 nan 0.000 0.568 44 G N -0.276 108.599 108.800 0.125 0.000 2.586 44 G HA2 0.102 4.062 3.960 -0.000 0.000 0.308 44 G HA3 0.102 4.062 3.960 -0.000 0.000 0.308 44 G C 0.572 175.222 174.900 -0.417 0.000 1.317 44 G CA 1.354 46.442 45.100 -0.021 0.000 0.922 44 G HN 2.454 nan 8.290 nan 0.000 0.551 45 D N -0.341 119.575 120.400 -0.807 0.000 2.325 45 D HA 0.395 5.035 4.640 -0.000 0.000 0.234 45 D C 1.733 177.678 176.300 -0.590 0.000 1.122 45 D CA 1.029 54.342 54.000 -1.146 0.000 0.850 45 D CB -0.223 39.877 40.800 -1.167 0.000 0.921 45 D HN 2.011 nan 8.370 nan 0.000 0.513 46 G N -0.777 107.722 108.800 -0.501 0.000 2.284 46 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.247 46 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.247 46 G C 0.507 174.793 174.900 -1.023 0.000 1.012 46 G CA 0.383 45.169 45.100 -0.524 0.000 0.618 46 G HN 0.477 nan 8.290 nan 0.000 0.521 47 T N 1.368 115.363 114.554 -0.932 0.000 2.806 47 T HA 0.636 4.986 4.350 -0.000 0.000 0.290 47 T C -0.838 173.307 174.700 -0.925 0.000 0.966 47 T CA 0.118 61.773 62.100 -0.741 0.000 1.060 47 T CB 0.852 69.491 68.868 -0.381 0.000 0.927 47 T HN 0.293 nan 8.240 nan 0.000 0.485 48 Y N 0.687 120.918 120.300 -0.115 0.000 2.545 48 Y HA 0.596 5.146 4.550 -0.000 0.000 0.348 48 Y C 0.351 176.113 175.900 -0.231 0.000 1.002 48 Y CA -1.382 56.560 58.100 -0.263 0.000 1.039 48 Y CB 1.743 39.938 38.460 -0.442 0.000 1.271 48 Y HN 0.632 nan 8.280 nan 0.000 0.467 49 S N 0.133 115.724 115.700 -0.182 0.000 2.536 49 S HA 0.808 5.278 4.470 -0.000 0.000 0.298 49 S C -1.665 172.810 174.600 -0.209 0.000 1.083 49 S CA -0.737 57.431 58.200 -0.052 0.000 0.995 49 S CB 1.280 64.475 63.200 -0.008 0.000 1.058 49 S HN 0.568 nan 8.310 nan 0.000 0.488 50 W N 0.838 122.197 121.300 0.098 0.000 2.781 50 W HA 0.717 5.377 4.660 -0.000 0.000 0.345 50 W C -0.871 175.751 176.519 0.172 0.000 1.085 50 W CA -0.774 56.634 57.345 0.105 0.000 1.198 50 W CB 1.257 30.745 29.460 0.048 0.000 1.423 50 W HN 0.836 nan 8.180 nan 0.000 0.532 51 Y N 1.106 121.557 120.300 0.251 0.000 2.513 51 Y HA 0.578 5.128 4.550 -0.000 0.000 0.340 51 Y C -0.924 175.063 175.900 0.144 0.000 1.055 51 Y CA -0.970 57.221 58.100 0.151 0.000 1.020 51 Y CB 1.997 40.512 38.460 0.093 0.000 1.301 51 Y HN 0.324 nan 8.280 nan 0.000 0.453 52 S N 3.292 118.622 115.700 -0.616 0.000 2.472 52 S HA 0.333 4.803 4.470 -0.000 0.000 0.303 52 S C -0.067 174.027 174.600 -0.843 0.000 1.099 52 S CA -0.568 57.338 58.200 -0.490 0.000 1.077 52 S CB 1.310 64.371 63.200 -0.231 0.000 1.031 52 S HN 0.900 nan 8.310 nan 0.000 0.487 53 E N 2.335 122.290 120.200 -0.408 0.000 2.494 53 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 53 E C -0.321 176.216 176.600 -0.105 0.000 1.074 53 E CA 0.007 56.274 56.400 -0.221 0.000 0.867 53 E CB 0.160 29.860 29.700 -0.001 0.000 0.924 53 E HN 0.473 nan 8.360 nan 0.000 0.502 54 N N -0.147 118.481 118.700 -0.119 0.000 3.304 54 N HA -0.060 4.680 4.740 -0.000 0.000 0.187 54 N C 0.442 175.927 175.510 -0.040 0.000 1.482 54 N CA 0.193 53.217 53.050 -0.043 0.000 0.785 54 N CB 0.107 38.594 38.487 0.000 0.000 1.619 54 N HN -0.002 nan 8.380 nan 0.000 0.624 55 T N -1.885 112.636 114.554 -0.056 0.000 2.918 55 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 55 T C 1.673 176.372 174.700 -0.000 0.000 1.104 55 T CA 1.762 63.840 62.100 -0.036 0.000 1.114 55 T CB 0.023 68.875 68.868 -0.028 0.000 0.855 55 T HN 0.181 nan 8.240 nan 0.000 0.518 56 S N 1.141 116.848 115.700 0.011 0.000 2.359 56 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 56 S C 1.864 176.487 174.600 0.038 0.000 1.035 56 S CA 1.515 59.732 58.200 0.027 0.000 1.018 56 S CB -0.382 62.834 63.200 0.027 0.000 0.876 56 S HN 0.619 nan 8.310 nan 0.000 0.448 57 I N 0.433 121.031 120.570 0.046 0.000 2.333 57 I HA 0.099 4.269 4.170 -0.000 0.000 0.246 57 I C 0.880 177.043 176.117 0.076 0.000 1.106 57 I CA 0.502 61.854 61.300 0.087 0.000 1.411 57 I CB -0.076 37.995 38.000 0.119 0.000 1.082 57 I HN 0.193 nan 8.210 nan 0.000 0.420 58 A N -0.398 122.441 122.820 0.031 0.000 2.539 58 A HA 0.755 5.075 4.320 -0.000 0.000 0.296 58 A C -0.629 176.927 177.584 -0.048 0.000 1.073 58 A CA -0.304 51.725 52.037 -0.014 0.000 0.700 58 A CB 1.645 20.645 19.000 -0.001 0.000 1.296 58 A HN -0.018 nan 8.150 nan 0.000 0.405 59 T N 0.277 114.779 114.554 -0.086 0.000 2.900 59 T HA 0.653 5.003 4.350 -0.000 0.000 0.295 59 T C -1.466 173.146 174.700 -0.146 0.000 1.044 59 T CA -0.355 61.691 62.100 -0.090 0.000 0.995 59 T CB 1.586 70.417 68.868 -0.061 0.000 1.072 59 T HN 1.450 nan 8.240 nan 0.000 0.473 60 V N 3.094 122.937 119.914 -0.118 0.000 2.925 60 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 60 V C -1.547 174.485 176.094 -0.103 0.000 1.104 60 V CA -0.848 61.351 62.300 -0.168 0.000 0.954 60 V CB 2.285 34.019 31.823 -0.147 0.000 1.022 60 V HN 1.066 nan 8.190 nan 0.000 0.427 61 D N 4.238 124.536 120.400 -0.170 0.000 2.569 61 D HA 0.590 5.230 4.640 -0.000 0.000 0.266 61 D C 0.933 177.203 176.300 -0.049 0.000 1.164 61 D CA 0.061 54.010 54.000 -0.085 0.000 1.071 61 D CB 1.478 42.220 40.800 -0.097 0.000 1.183 61 D HN 0.637 nan 8.370 nan 0.000 0.613 62 A N -0.469 122.379 122.820 0.048 0.000 2.070 62 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 62 A C 1.893 179.575 177.584 0.163 0.000 1.159 62 A CA 1.434 53.579 52.037 0.179 0.000 0.656 62 A CB -0.807 18.267 19.000 0.124 0.000 0.800 62 A HN 0.410 nan 8.150 nan 0.000 0.453 63 S N -1.840 113.835 115.700 -0.042 0.000 2.593 63 S HA 0.355 4.824 4.470 -0.000 0.000 0.217 63 S C 1.362 175.751 174.600 -0.352 0.000 0.966 63 S CA 0.766 58.921 58.200 -0.075 0.000 0.914 63 S CB 0.105 63.258 63.200 -0.078 0.000 0.776 63 S HN 1.581 nan 8.310 nan 0.000 0.523 64 G N 2.065 110.335 108.800 -0.883 0.000 2.132 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.234 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.234 64 G C -0.012 174.341 174.900 -0.913 0.000 0.989 64 G CA 0.052 44.165 45.100 -1.644 0.000 0.676 64 G HN 0.479 nan 8.290 nan 0.000 0.522 65 K N 1.068 121.123 120.400 -0.576 0.000 2.316 65 K HA 0.521 4.841 4.320 -0.000 0.000 0.289 65 K C 0.875 177.167 176.600 -0.514 0.000 1.070 65 K CA -0.502 55.516 56.287 -0.450 0.000 0.928 65 K CB 0.562 32.899 32.500 -0.271 0.000 1.039 65 K HN 0.076 nan 8.250 nan 0.000 0.480 66 V N 2.823 122.289 119.914 -0.746 0.000 3.295 66 V HA 0.357 4.477 4.120 -0.000 0.000 0.308 66 V C 0.039 175.754 176.094 -0.633 0.000 1.068 66 V CA -0.521 61.300 62.300 -0.799 0.000 1.062 66 V CB 1.761 32.766 31.823 -1.364 0.000 1.162 66 V HN 0.873 nan 8.190 nan 0.000 0.456 67 T N 1.990 116.279 114.554 -0.441 0.000 3.395 67 T HA 0.381 4.731 4.350 -0.000 0.000 0.330 67 T C -0.795 173.799 174.700 -0.178 0.000 1.076 67 T CA -0.448 61.498 62.100 -0.257 0.000 1.070 67 T CB 0.796 69.582 68.868 -0.137 0.000 1.119 67 T HN 0.416 nan 8.240 nan 0.000 0.462 68 L N 4.089 125.197 121.223 -0.192 0.000 2.385 68 L HA 0.320 4.660 4.340 -0.000 0.000 0.285 68 L C 1.083 177.891 176.870 -0.103 0.000 1.125 68 L CA -0.553 54.190 54.840 -0.161 0.000 0.890 68 L CB 0.039 41.914 42.059 -0.307 0.000 1.251 68 L HN 0.585 nan 8.230 nan 0.000 0.445 69 N N 1.951 120.637 118.700 -0.024 0.000 2.336 69 N HA 0.058 4.797 4.740 -0.000 0.000 0.177 69 N C 0.789 176.252 175.510 -0.078 0.000 1.018 69 N CA 0.505 53.541 53.050 -0.023 0.000 0.878 69 N CB 0.587 39.135 38.487 0.101 0.000 0.997 69 N HN 0.647 nan 8.380 nan 0.000 0.433 70 G N -0.138 108.678 108.800 0.026 0.000 3.108 70 G HA2 0.420 4.380 3.960 -0.000 0.000 0.268 70 G HA3 0.420 4.380 3.960 -0.000 0.000 0.268 70 G C -1.098 173.875 174.900 0.121 0.000 1.361 70 G CA -0.445 44.675 45.100 0.034 0.000 1.047 70 G HN -0.016 nan 8.290 nan 0.000 0.540 71 K N -0.011 120.416 120.400 0.045 0.000 2.414 71 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 71 K C -0.145 176.424 176.600 -0.051 0.000 1.037 71 K CA -0.207 56.053 56.287 -0.045 0.000 0.980 71 K CB 0.421 32.843 32.500 -0.129 0.000 1.280 71 K HN 0.885 nan 8.250 nan 0.000 0.451 72 G N 0.977 109.787 108.800 0.017 0.000 2.435 72 G HA2 0.196 4.156 3.960 -0.000 0.000 0.296 72 G HA3 0.196 4.156 3.960 -0.000 0.000 0.296 72 G C -1.600 173.393 174.900 0.155 0.000 1.240 72 G CA -0.676 44.446 45.100 0.037 0.000 0.872 72 G HN 0.307 nan 8.290 nan 0.000 0.480 73 S N -0.539 115.230 115.700 0.116 0.000 2.498 73 S HA 0.707 5.177 4.470 -0.000 0.000 0.317 73 S C -0.846 173.821 174.600 0.113 0.000 1.090 73 S CA -0.538 57.741 58.200 0.132 0.000 1.089 73 S CB 1.443 64.686 63.200 0.072 0.000 0.997 73 S HN 1.317 nan 8.310 nan 0.000 0.470 74 V N 4.061 124.055 119.914 0.134 0.000 2.925 74 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 74 V C -1.052 175.103 176.094 0.103 0.000 1.104 74 V CA -0.604 61.754 62.300 0.096 0.000 0.954 74 V CB 2.154 34.027 31.823 0.084 0.000 1.022 74 V HN 0.640 nan 8.190 nan 0.000 0.427 75 V N 6.962 126.925 119.914 0.080 0.000 2.439 75 V HA 0.507 4.627 4.120 -0.000 0.000 0.282 75 V C -0.095 176.070 176.094 0.118 0.000 1.039 75 V CA -0.534 61.829 62.300 0.104 0.000 0.913 75 V CB 1.423 33.300 31.823 0.091 0.000 0.983 75 V HN 0.608 nan 8.190 nan 0.000 0.460 76 I N 4.773 125.463 120.570 0.200 0.000 2.412 76 I HA 0.508 4.678 4.170 -0.000 0.000 0.296 76 I C 0.070 176.343 176.117 0.260 0.000 0.987 76 I CA -0.587 60.848 61.300 0.225 0.000 1.180 76 I CB 1.659 39.835 38.000 0.293 0.000 1.340 76 I HN 0.582 nan 8.210 nan 0.000 0.455 77 K N 4.035 124.591 120.400 0.259 0.000 2.345 77 K HA 0.763 5.083 4.320 -0.000 0.000 0.255 77 K C -0.815 175.848 176.600 0.104 0.000 0.934 77 K CA -0.599 55.806 56.287 0.197 0.000 0.801 77 K CB 2.650 35.280 32.500 0.217 0.000 1.137 77 K HN 0.731 nan 8.250 nan 0.000 0.424 78 A N 2.160 124.920 122.820 -0.100 0.000 2.303 78 A HA 0.555 4.875 4.320 -0.000 0.000 0.320 78 A C -0.654 176.744 177.584 -0.310 0.000 1.192 78 A CA -0.488 51.254 52.037 -0.492 0.000 0.821 78 A CB 1.007 19.431 19.000 -0.959 0.000 1.188 78 A HN 0.578 nan 8.150 nan 0.000 0.492 79 T N 2.007 116.397 114.554 -0.273 0.000 2.829 79 T HA 0.626 4.975 4.350 -0.000 0.000 0.280 79 T C 0.307 174.970 174.700 -0.062 0.000 0.999 79 T CA -0.365 61.660 62.100 -0.125 0.000 0.983 79 T CB 1.417 70.235 68.868 -0.084 0.000 0.968 79 T HN 0.880 nan 8.240 nan 0.000 0.446 80 S N 1.221 116.925 115.700 0.007 0.000 2.718 80 S HA 0.629 5.099 4.470 -0.000 0.000 0.300 80 S C 1.700 176.241 174.600 -0.098 0.000 1.117 80 S CA -0.470 57.733 58.200 0.006 0.000 1.002 80 S CB 1.219 64.481 63.200 0.102 0.000 1.092 80 S HN 0.803 nan 8.310 nan 0.000 0.542 81 G N 0.990 109.676 108.800 -0.191 0.000 2.469 81 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.220 81 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.220 81 G C 0.766 175.611 174.900 -0.091 0.000 1.136 81 G CA 1.069 46.077 45.100 -0.154 0.000 0.759 81 G HN 0.936 nan 8.290 nan 0.000 0.562 82 D N 0.217 120.559 120.400 -0.097 0.000 2.400 82 D HA 0.044 4.684 4.640 -0.000 0.000 0.243 82 D C 0.180 176.510 176.300 0.050 0.000 1.184 82 D CA -0.096 53.926 54.000 0.037 0.000 0.853 82 D CB -0.187 40.716 40.800 0.172 0.000 0.944 82 D HN 0.117 nan 8.370 nan 0.000 0.501 83 K N 0.117 120.523 120.400 0.009 0.000 3.125 83 K HA -0.195 4.125 4.320 -0.000 0.000 0.268 83 K C -0.554 176.056 176.600 0.016 0.000 1.078 83 K CA 0.447 56.739 56.287 0.010 0.000 0.775 83 K CB -2.528 29.984 32.500 0.019 0.000 1.253 83 K HN 0.573 nan 8.250 nan 0.000 0.486 84 Q N -0.068 119.740 119.800 0.012 0.000 2.337 84 Q HA 0.455 4.794 4.340 -0.000 0.000 0.266 84 Q C -0.507 175.486 176.000 -0.012 0.000 1.023 84 Q CA -0.511 55.301 55.803 0.014 0.000 0.829 84 Q CB 2.103 30.861 28.738 0.034 0.000 1.306 84 Q HN 0.089 nan 8.270 nan 0.000 0.449 85 T N 1.746 116.293 114.554 -0.011 0.000 2.890 85 T HA 0.447 4.797 4.350 -0.000 0.000 0.295 85 T C -0.471 174.225 174.700 -0.008 0.000 0.993 85 T CA -0.560 61.527 62.100 -0.022 0.000 0.979 85 T CB 1.008 69.869 68.868 -0.011 0.000 0.967 85 T HN 0.464 nan 8.240 nan 0.000 0.441 86 V N 1.002 120.904 119.914 -0.019 0.000 3.103 86 V HA 1.030 5.150 4.120 -0.000 0.000 0.318 86 V C -0.424 175.695 176.094 0.043 0.000 1.114 86 V CA -1.049 61.256 62.300 0.008 0.000 1.020 86 V CB 2.143 33.964 31.823 -0.003 0.000 1.085 86 V HN 0.884 nan 8.190 nan 0.000 0.446 87 S N 1.318 117.062 115.700 0.073 0.000 2.557 87 S HA 0.665 5.135 4.470 -0.000 0.000 0.291 87 S C -1.240 173.455 174.600 0.158 0.000 1.116 87 S CA -0.513 57.760 58.200 0.121 0.000 0.992 87 S CB 1.328 64.587 63.200 0.098 0.000 1.028 87 S HN 1.274 nan 8.310 nan 0.000 0.484 88 Y N 1.975 122.331 120.300 0.094 0.000 2.341 88 Y HA 0.569 5.119 4.550 -0.000 0.000 0.337 88 Y C -0.405 175.551 175.900 0.093 0.000 1.014 88 Y CA -0.183 57.975 58.100 0.097 0.000 1.111 88 Y CB 1.557 40.103 38.460 0.143 0.000 1.194 88 Y HN 0.770 nan 8.280 nan 0.000 0.462 89 T N 7.842 122.201 114.554 -0.324 0.000 2.771 89 T HA 0.410 4.760 4.350 -0.000 0.000 0.281 89 T C -0.610 173.965 174.700 -0.209 0.000 0.982 89 T CA -0.387 61.617 62.100 -0.160 0.000 0.978 89 T CB 0.504 69.301 68.868 -0.117 0.000 0.930 89 T HN 0.438 nan 8.240 nan 0.000 0.447 90 I N 3.687 124.291 120.570 0.056 0.000 2.291 90 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 90 I C 0.633 176.860 176.117 0.182 0.000 1.064 90 I CA -0.275 61.122 61.300 0.161 0.000 1.269 90 I CB 0.527 38.680 38.000 0.254 0.000 1.418 90 I HN 0.406 nan 8.210 nan 0.000 0.485 91 K N 5.978 126.464 120.400 0.143 0.000 2.412 91 K HA 0.475 4.795 4.320 -0.000 0.000 0.281 91 K C 0.118 176.844 176.600 0.211 0.000 1.027 91 K CA -0.471 55.890 56.287 0.123 0.000 0.989 91 K CB 0.636 33.169 32.500 0.056 0.000 0.935 91 K HN 0.667 nan 8.250 nan 0.000 0.475 92 A N 6.178 129.042 122.820 0.073 0.000 2.498 92 A HA 0.212 4.532 4.320 -0.000 0.000 0.239 92 A C -2.035 175.396 177.584 -0.255 0.000 1.068 92 A CA -0.984 50.993 52.037 -0.100 0.000 0.766 92 A CB -0.297 18.641 19.000 -0.104 0.000 1.003 92 A HN 0.709 nan 8.150 nan 0.000 0.497 93 P HA 0.168 nan 4.420 nan 0.000 0.277 93 P C 0.742 177.800 177.300 -0.405 0.000 1.271 93 P CA 0.084 62.773 63.100 -0.686 0.000 0.795 93 P CB 1.040 31.824 31.700 -1.527 0.000 1.101 94 S N -0.326 115.192 115.700 -0.304 0.000 2.406 94 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 94 S C 0.520 175.097 174.600 -0.038 0.000 1.020 94 S CA 0.703 58.830 58.200 -0.121 0.000 0.965 94 S CB -1.042 62.141 63.200 -0.029 0.000 0.798 94 S HN 0.694 nan 8.310 nan 0.000 0.488 95 Y N -1.807 118.359 120.300 -0.223 0.000 2.662 95 Y HA 0.719 5.268 4.550 -0.000 0.000 0.334 95 Y C -0.879 174.886 175.900 -0.226 0.000 1.185 95 Y CA -1.662 56.321 58.100 -0.194 0.000 1.074 95 Y CB 0.674 39.071 38.460 -0.106 0.000 1.330 95 Y HN 0.116 nan 8.280 nan 0.000 0.458 96 M N 2.326 121.934 119.600 0.013 0.000 2.758 96 M HA 0.766 5.246 4.480 -0.000 0.000 0.281 96 M C -1.795 174.593 176.300 0.147 0.000 1.082 96 M CA -1.212 54.072 55.300 -0.028 0.000 0.866 96 M CB 2.243 34.793 32.600 -0.084 0.000 1.662 96 M HN 0.772 nan 8.290 nan 0.000 0.515 97 I N 1.966 122.564 120.570 0.046 0.000 2.563 97 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 97 I C -1.029 175.069 176.117 -0.032 0.000 1.123 97 I CA -0.731 60.594 61.300 0.042 0.000 1.059 97 I CB 1.809 39.851 38.000 0.070 0.000 1.229 97 I HN 0.570 nan 8.210 nan 0.000 0.442 98 K N 4.905 125.292 120.400 -0.021 0.000 2.098 98 K HA 0.616 4.936 4.320 -0.000 0.000 0.258 98 K C -0.720 175.893 176.600 0.022 0.000 0.973 98 K CA -0.713 55.557 56.287 -0.029 0.000 0.898 98 K CB 2.832 35.318 32.500 -0.024 0.000 1.057 98 K HN 0.234 nan 8.250 nan 0.000 0.447 99 V N 2.638 122.590 119.914 0.064 0.000 2.276 99 V HA 0.042 4.162 4.120 -0.000 0.000 0.268 99 V C -0.123 176.056 176.094 0.142 0.000 1.032 99 V CA -0.767 61.588 62.300 0.091 0.000 0.810 99 V CB 0.704 32.574 31.823 0.078 0.000 1.060 99 V HN 0.722 nan 8.190 nan 0.000 0.446 100 D N 2.844 123.325 120.400 0.134 0.000 2.369 100 D HA 0.199 4.839 4.640 -0.000 0.000 0.241 100 D C 0.914 177.345 176.300 0.219 0.000 1.271 100 D CA -0.116 53.969 54.000 0.143 0.000 0.942 100 D CB 0.750 41.609 40.800 0.098 0.000 1.129 100 D HN 0.621 nan 8.370 nan 0.000 0.476 101 K N 0.338 120.842 120.400 0.174 0.000 2.181 101 K HA 0.024 4.344 4.320 -0.000 0.000 0.239 101 K C -0.163 176.494 176.600 0.095 0.000 1.073 101 K CA -0.266 56.123 56.287 0.171 0.000 0.839 101 K CB 0.122 32.667 32.500 0.075 0.000 1.116 101 K HN 0.369 nan 8.250 nan 0.000 0.518 102 Q N -0.321 119.417 119.800 -0.102 0.000 2.352 102 Q HA 0.398 4.738 4.340 -0.000 0.000 0.260 102 Q C -0.707 175.208 176.000 -0.143 0.000 0.976 102 Q CA -0.329 55.318 55.803 -0.260 0.000 0.881 102 Q CB 1.448 29.936 28.738 -0.416 0.000 1.235 102 Q HN 0.642 nan 8.270 nan 0.000 0.419 103 A N 1.969 124.748 122.820 -0.068 0.000 2.608 103 A HA 0.532 4.852 4.320 -0.000 0.000 0.292 103 A C -1.941 175.702 177.584 0.098 0.000 1.066 103 A CA -0.780 51.202 52.037 -0.093 0.000 0.676 103 A CB 0.699 19.688 19.000 -0.018 0.000 1.277 103 A HN 0.547 nan 8.150 nan 0.000 0.413 104 Y N 0.364 120.742 120.300 0.130 0.000 2.301 104 Y HA 0.333 4.883 4.550 -0.000 0.000 0.328 104 Y C 1.588 177.388 175.900 -0.167 0.000 1.242 104 Y CA 0.159 58.327 58.100 0.113 0.000 1.323 104 Y CB 0.121 38.610 38.460 0.048 0.000 1.266 104 Y HN 0.834 nan 8.280 nan 0.000 0.527 105 Y N 2.404 122.290 120.300 -0.689 0.000 1.888 105 Y HA -0.459 4.091 4.550 -0.000 0.000 0.236 105 Y C 2.341 177.944 175.900 -0.495 0.000 1.145 105 Y CA 2.917 60.281 58.100 -1.228 0.000 1.055 105 Y CB -0.882 36.782 38.460 -1.326 0.000 0.893 105 Y HN 0.696 nan 8.280 nan 0.000 0.506 106 A N -0.565 122.312 122.820 0.095 0.000 2.042 106 A HA -0.306 4.014 4.320 -0.000 0.000 0.222 106 A C 1.919 179.487 177.584 -0.026 0.000 1.167 106 A CA 2.301 54.384 52.037 0.076 0.000 0.649 106 A CB -1.116 17.925 19.000 0.068 0.000 0.809 106 A HN 0.716 nan 8.150 nan 0.000 0.457 107 D N -1.027 119.363 120.400 -0.017 0.000 2.224 107 D HA 0.133 4.773 4.640 -0.000 0.000 0.205 107 D C 1.988 178.256 176.300 -0.054 0.000 0.965 107 D CA 1.172 55.168 54.000 -0.007 0.000 0.852 107 D CB -0.090 40.733 40.800 0.039 0.000 0.947 107 D HN 0.383 nan 8.370 nan 0.000 0.494 108 A N -0.202 122.542 122.820 -0.127 0.000 1.935 108 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 108 A C 2.040 179.534 177.584 -0.149 0.000 1.178 108 A CA 0.485 52.456 52.037 -0.111 0.000 0.640 108 A CB -0.288 18.651 19.000 -0.101 0.000 0.825 108 A HN 0.123 nan 8.150 nan 0.000 0.447 109 M N -0.044 119.410 119.600 -0.242 0.000 2.202 109 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 109 M C 2.370 178.619 176.300 -0.085 0.000 1.063 109 M CA 1.637 56.828 55.300 -0.182 0.000 1.097 109 M CB -1.245 31.259 32.600 -0.160 0.000 1.382 109 M HN 0.505 nan 8.290 nan 0.000 0.413 110 S N 0.628 116.290 115.700 -0.064 0.000 2.356 110 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 110 S C 1.804 176.389 174.600 -0.025 0.000 1.032 110 S CA 0.901 59.082 58.200 -0.032 0.000 1.005 110 S CB 0.068 63.256 63.200 -0.019 0.000 0.867 110 S HN 0.263 nan 8.310 nan 0.000 0.449 111 I N 1.540 122.094 120.570 -0.025 0.000 2.133 111 I HA -0.121 4.049 4.170 -0.000 0.000 0.238 111 I C 2.408 178.518 176.117 -0.013 0.000 1.074 111 I CA 0.949 62.243 61.300 -0.010 0.000 1.342 111 I CB -2.034 35.968 38.000 0.003 0.000 1.053 111 I HN 0.351 nan 8.210 nan 0.000 0.404 112 c N 1.184 119.770 118.600 -0.023 0.000 2.485 112 c HA -0.002 4.568 4.570 -0.000 0.000 0.283 112 c C 1.273 175.346 174.090 -0.030 0.000 1.478 112 c CA -0.301 56.014 56.329 -0.024 0.000 1.741 112 c CB -2.038 40.453 42.510 -0.033 0.000 1.675 112 c HN 0.498 nan 8.230 nan 0.000 0.573 113 K N 1.397 121.780 120.400 -0.029 0.000 3.156 113 K HA -0.239 4.081 4.320 -0.000 0.000 0.266 113 K C 0.141 176.723 176.600 -0.030 0.000 0.966 113 K CA 0.655 56.927 56.287 -0.025 0.000 0.719 113 K CB -1.774 30.715 32.500 -0.018 0.000 1.333 113 K HN 0.715 nan 8.250 nan 0.000 0.468 114 N N -1.528 117.147 118.700 -0.041 0.000 2.850 114 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 114 N C -0.264 175.221 175.510 -0.042 0.000 1.060 114 N CA 1.383 54.409 53.050 -0.040 0.000 0.825 114 N CB -0.891 37.583 38.487 -0.022 0.000 1.132 114 N HN 0.411 nan 8.380 nan 0.000 0.564 115 L N 1.253 122.448 121.223 -0.046 0.000 3.029 115 L HA 0.358 4.698 4.340 -0.000 0.000 0.231 115 L C 0.626 177.463 176.870 -0.055 0.000 1.327 115 L CA -0.011 54.800 54.840 -0.050 0.000 1.166 115 L CB 0.027 42.059 42.059 -0.044 0.000 1.532 115 L HN 0.013 nan 8.230 nan 0.000 0.473 116 L N 0.586 121.775 121.223 -0.057 0.000 2.439 116 L HA 0.382 4.722 4.340 -0.000 0.000 0.259 116 L C -1.864 174.981 176.870 -0.041 0.000 1.129 116 L CA -2.031 52.781 54.840 -0.046 0.000 0.803 116 L CB 0.583 42.598 42.059 -0.075 0.000 1.161 116 L HN -0.008 nan 8.230 nan 0.000 0.462 117 P HA -0.016 nan 4.420 nan 0.000 0.252 117 P C 0.308 177.593 177.300 -0.025 0.000 1.183 117 P CA 0.313 63.388 63.100 -0.042 0.000 0.973 117 P CB 0.345 32.047 31.700 0.004 0.000 0.990 118 S N 1.475 117.140 115.700 -0.059 0.000 2.435 118 S HA -0.209 4.261 4.470 -0.000 0.000 0.250 118 S C 1.188 175.786 174.600 -0.005 0.000 1.065 118 S CA 2.157 60.337 58.200 -0.033 0.000 1.243 118 S CB -1.187 61.976 63.200 -0.061 0.000 1.158 118 S HN 0.654 nan 8.310 nan 0.000 0.430 119 T N -1.943 112.597 114.554 -0.023 0.000 2.841 119 T HA 0.448 4.797 4.350 -0.000 0.000 0.276 119 T C 0.611 175.293 174.700 -0.029 0.000 1.003 119 T CA -0.631 61.462 62.100 -0.011 0.000 0.995 119 T CB 1.638 70.495 68.868 -0.018 0.000 1.260 119 T HN 0.221 nan 8.240 nan 0.000 0.581 120 Q N -0.055 119.721 119.800 -0.040 0.000 2.172 120 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 120 Q C 2.114 177.991 176.000 -0.205 0.000 0.964 120 Q CA 2.083 57.822 55.803 -0.108 0.000 0.855 120 Q CB -0.699 27.982 28.738 -0.094 0.000 0.918 120 Q HN 0.965 nan 8.270 nan 0.000 0.444 121 T N -1.988 112.488 114.554 -0.131 0.000 2.788 121 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 121 T C 1.905 176.564 174.700 -0.068 0.000 1.044 121 T CA 1.298 63.331 62.100 -0.112 0.000 1.139 121 T CB -0.837 68.005 68.868 -0.043 0.000 0.867 121 T HN 0.122 nan 8.240 nan 0.000 0.454 122 V N 1.523 121.407 119.914 -0.050 0.000 2.363 122 V HA -0.184 3.936 4.120 -0.000 0.000 0.254 122 V C 2.660 178.782 176.094 0.047 0.000 1.074 122 V CA 2.033 64.318 62.300 -0.024 0.000 1.069 122 V CB -0.636 31.113 31.823 -0.124 0.000 0.659 122 V HN 0.535 nan 8.190 nan 0.000 0.455 123 L N -0.444 120.758 121.223 -0.035 0.000 2.316 123 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 123 L C 2.650 179.498 176.870 -0.038 0.000 1.070 123 L CA 1.082 55.933 54.840 0.018 0.000 0.820 123 L CB -0.470 41.614 42.059 0.042 0.000 0.992 123 L HN 0.497 nan 8.230 nan 0.000 0.466 124 S N -0.493 114.980 115.700 -0.378 0.000 2.356 124 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 124 S C 1.560 176.209 174.600 0.081 0.000 1.032 124 S CA 1.390 59.388 58.200 -0.337 0.000 1.005 124 S CB -0.497 62.425 63.200 -0.464 0.000 0.867 124 S HN 0.329 nan 8.310 nan 0.000 0.449 125 D N 1.861 122.304 120.400 0.072 0.000 2.172 125 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 125 D C 1.997 178.423 176.300 0.210 0.000 0.999 125 D CA 1.113 55.193 54.000 0.133 0.000 0.856 125 D CB -0.341 40.538 40.800 0.132 0.000 0.934 125 D HN 0.362 nan 8.370 nan 0.000 0.453 126 I N 0.172 120.903 120.570 0.268 0.000 2.179 126 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 126 I C 2.355 178.721 176.117 0.416 0.000 1.088 126 I CA 1.019 62.541 61.300 0.369 0.000 1.357 126 I CB -1.108 37.081 38.000 0.314 0.000 1.051 126 I HN 0.072 nan 8.210 nan 0.000 0.409 127 Y N 2.210 122.682 120.300 0.287 0.000 2.207 127 Y HA -0.268 4.282 4.550 -0.000 0.000 0.287 127 Y C 2.278 178.311 175.900 0.220 0.000 1.156 127 Y CA 1.754 60.021 58.100 0.278 0.000 1.182 127 Y CB -0.221 38.429 38.460 0.318 0.000 0.979 127 Y HN 0.233 nan 8.280 nan 0.000 0.521 128 D N -1.075 119.503 120.400 0.296 0.000 2.219 128 D HA -0.125 4.514 4.640 -0.000 0.000 0.205 128 D C 2.087 178.405 176.300 0.030 0.000 0.970 128 D CA 1.468 55.561 54.000 0.156 0.000 0.851 128 D CB 0.035 40.925 40.800 0.149 0.000 0.943 128 D HN 0.325 nan 8.370 nan 0.000 0.488 129 S N -0.983 114.739 115.700 0.037 0.000 2.456 129 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 129 S C 1.316 175.697 174.600 -0.366 0.000 1.035 129 S CA 0.125 58.213 58.200 -0.186 0.000 0.940 129 S CB 0.273 63.347 63.200 -0.209 0.000 0.799 129 S HN 0.344 nan 8.310 nan 0.000 0.508 130 W N 0.973 122.279 121.300 0.010 0.000 2.952 130 W HA 0.522 5.182 4.660 -0.000 0.000 0.251 130 W C 1.368 177.876 176.519 -0.017 0.000 1.144 130 W CA 0.591 57.981 57.345 0.076 0.000 1.551 130 W CB -0.402 29.143 29.460 0.141 0.000 0.978 130 W HN 0.436 nan 8.180 nan 0.000 0.648 131 G N 0.691 109.463 108.800 -0.048 0.000 2.418 131 G HA2 0.125 4.085 3.960 -0.000 0.000 0.206 131 G HA3 0.125 4.085 3.960 -0.000 0.000 0.206 131 G C -0.613 174.062 174.900 -0.375 0.000 1.202 131 G CA -0.539 44.227 45.100 -0.557 0.000 1.061 131 G HN 0.549 nan 8.290 nan 0.000 0.563 132 A N 0.391 123.103 122.820 -0.180 0.000 2.489 132 A HA 0.692 5.012 4.320 -0.000 0.000 0.289 132 A C 1.872 179.518 177.584 0.104 0.000 1.216 132 A CA 1.184 53.286 52.037 0.108 0.000 0.883 132 A CB -0.187 18.870 19.000 0.095 0.000 1.110 132 A HN 2.488 nan 8.150 nan 0.000 0.523 133 A N 2.989 125.905 122.820 0.160 0.000 2.117 133 A HA -0.268 4.052 4.320 -0.000 0.000 0.224 133 A C 1.713 179.445 177.584 0.246 0.000 1.167 133 A CA 1.962 54.102 52.037 0.172 0.000 0.664 133 A CB -0.838 18.053 19.000 -0.181 0.000 0.811 133 A HN 1.029 nan 8.150 nan 0.000 0.470 134 N N -2.031 116.748 118.700 0.131 0.000 2.383 134 N HA 0.007 4.747 4.740 -0.000 0.000 0.192 134 N C 0.877 176.421 175.510 0.057 0.000 1.141 134 N CA 0.025 53.160 53.050 0.141 0.000 0.851 134 N CB 0.063 38.600 38.487 0.084 0.000 0.976 134 N HN 0.235 nan 8.380 nan 0.000 0.465 135 K N 0.356 120.716 120.400 -0.066 0.000 2.459 135 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 135 K C -0.503 175.891 176.600 -0.344 0.000 1.030 135 K CA 0.269 56.409 56.287 -0.244 0.000 1.026 135 K CB 0.035 32.303 32.500 -0.386 0.000 0.809 135 K HN 0.335 nan 8.250 nan 0.000 0.504 136 Y N 0.628 120.998 120.300 0.116 0.000 2.330 136 Y HA -0.003 4.547 4.550 -0.000 0.000 0.336 136 Y C 1.653 177.597 175.900 0.073 0.000 1.036 136 Y CA -0.610 57.552 58.100 0.104 0.000 1.125 136 Y CB 1.505 40.061 38.460 0.160 0.000 1.194 136 Y HN -0.011 nan 8.280 nan 0.000 0.469 137 S N 0.061 115.845 115.700 0.140 0.000 2.461 137 S HA -0.292 4.178 4.470 -0.000 0.000 0.246 137 S C 1.580 176.161 174.600 -0.032 0.000 1.007 137 S CA 1.875 60.093 58.200 0.031 0.000 0.976 137 S CB -0.438 62.752 63.200 -0.016 0.000 0.763 137 S HN 0.857 nan 8.310 nan 0.000 0.508 138 H N 0.470 119.452 119.070 -0.147 0.000 2.448 138 H HA 0.105 4.661 4.556 -0.000 0.000 0.292 138 H C 0.108 175.208 175.328 -0.380 0.000 1.035 138 H CA 0.914 56.720 56.048 -0.404 0.000 1.349 138 H CB 0.018 29.328 29.762 -0.753 0.000 1.425 138 H HN 0.641 nan 8.280 nan 0.000 0.539 139 Y N 0.860 121.276 120.300 0.193 0.000 2.751 139 Y HA 0.116 4.666 4.550 -0.000 0.000 0.289 139 Y C 2.081 178.018 175.900 0.062 0.000 1.110 139 Y CA 0.101 58.277 58.100 0.127 0.000 1.251 139 Y CB 0.517 39.052 38.460 0.126 0.000 1.178 139 Y HN 0.162 nan 8.280 nan 0.000 0.540 140 S N -1.596 114.183 115.700 0.132 0.000 2.402 140 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 140 S C 1.374 176.003 174.600 0.048 0.000 1.021 140 S CA 1.107 59.350 58.200 0.072 0.000 0.974 140 S CB -0.269 62.942 63.200 0.018 0.000 0.800 140 S HN 0.234 nan 8.310 nan 0.000 0.484 141 S N 1.541 117.263 115.700 0.038 0.000 2.602 141 S HA 0.465 4.935 4.470 -0.000 0.000 0.246 141 S C -0.127 174.502 174.600 0.049 0.000 1.009 141 S CA -0.284 57.933 58.200 0.028 0.000 1.052 141 S CB -0.406 62.796 63.200 0.005 0.000 0.778 141 S HN 0.487 nan 8.310 nan 0.000 0.455 142 M N 1.493 121.135 119.600 0.069 0.000 2.383 142 M HA 0.415 4.894 4.480 -0.000 0.000 0.325 142 M C 0.320 176.649 176.300 0.048 0.000 1.092 142 M CA -0.518 54.824 55.300 0.069 0.000 0.961 142 M CB 1.538 34.185 32.600 0.078 0.000 1.672 142 M HN -0.046 nan 8.290 nan 0.000 0.438 143 N N 0.357 119.083 118.700 0.043 0.000 2.356 143 N HA 0.057 4.797 4.740 -0.000 0.000 0.178 143 N C -0.028 175.492 175.510 0.016 0.000 1.075 143 N CA 0.293 53.359 53.050 0.027 0.000 0.889 143 N CB 0.915 39.417 38.487 0.026 0.000 0.999 143 N HN 0.620 nan 8.380 nan 0.000 0.464 144 S N -0.063 115.653 115.700 0.026 0.000 2.547 144 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 144 S C -1.782 172.828 174.600 0.016 0.000 1.150 144 S CA -0.673 57.533 58.200 0.012 0.000 0.850 144 S CB 1.016 64.231 63.200 0.025 0.000 1.118 144 S HN 0.022 nan 8.310 nan 0.000 0.461 145 I N 3.508 124.051 120.570 -0.045 0.000 2.787 145 I HA 0.192 4.362 4.170 -0.000 0.000 0.275 145 I C -0.417 175.687 176.117 -0.022 0.000 1.371 145 I CA -0.376 60.849 61.300 -0.125 0.000 0.949 145 I CB 1.500 39.306 38.000 -0.324 0.000 1.407 145 I HN 0.539 nan 8.210 nan 0.000 0.557 146 T N 3.379 117.984 114.554 0.085 0.000 2.869 146 T HA 0.658 5.008 4.350 -0.000 0.000 0.295 146 T C 0.202 174.884 174.700 -0.031 0.000 0.987 146 T CA -0.360 61.717 62.100 -0.039 0.000 1.109 146 T CB 1.678 70.477 68.868 -0.115 0.000 0.932 146 T HN 0.587 nan 8.240 nan 0.000 0.518 147 A N 2.420 125.187 122.820 -0.089 0.000 2.449 147 A HA 0.641 4.961 4.320 -0.000 0.000 0.302 147 A C -0.971 176.560 177.584 -0.089 0.000 1.048 147 A CA -1.123 50.877 52.037 -0.061 0.000 0.708 147 A CB 0.837 19.872 19.000 0.059 0.000 1.274 147 A HN 0.869 nan 8.150 nan 0.000 0.410 148 W N 0.594 121.942 121.300 0.081 0.000 2.042 148 W HA 0.477 5.137 4.660 -0.000 0.000 0.358 148 W C 0.242 176.802 176.519 0.067 0.000 1.325 148 W CA 0.331 57.723 57.345 0.078 0.000 1.311 148 W CB 0.395 29.837 29.460 -0.030 0.000 1.210 148 W HN 0.395 nan 8.180 nan 0.000 0.620 149 I N 2.368 123.195 120.570 0.428 0.000 2.649 149 I HA 0.039 4.209 4.170 -0.000 0.000 0.275 149 I C -0.330 175.961 176.117 0.289 0.000 1.180 149 I CA -1.149 60.304 61.300 0.255 0.000 1.049 149 I CB 0.931 39.040 38.000 0.183 0.000 1.234 149 I HN 0.369 nan 8.210 nan 0.000 0.506 150 K N 6.006 126.548 120.400 0.237 0.000 2.365 150 K HA -0.184 4.136 4.320 -0.000 0.000 0.242 150 K C 0.460 177.220 176.600 0.267 0.000 1.078 150 K CA 0.715 57.166 56.287 0.273 0.000 1.143 150 K CB 0.455 33.029 32.500 0.124 0.000 0.735 150 K HN 0.681 nan 8.250 nan 0.000 0.494 151 Q N 2.669 122.649 119.800 0.300 0.000 2.395 151 Q HA 0.055 4.395 4.340 -0.000 0.000 0.271 151 Q C 0.362 176.386 176.000 0.040 0.000 1.026 151 Q CA 0.157 56.010 55.803 0.084 0.000 0.900 151 Q CB 0.455 29.096 28.738 -0.163 0.000 1.266 151 Q HN 0.643 nan 8.270 nan 0.000 0.430 152 T N -0.198 114.371 114.554 0.025 0.000 2.715 152 T HA 0.089 4.439 4.350 -0.000 0.000 0.320 152 T C 1.140 175.833 174.700 -0.010 0.000 1.046 152 T CA -0.006 62.102 62.100 0.013 0.000 0.983 152 T CB 0.413 69.290 68.868 0.015 0.000 1.183 152 T HN 0.620 nan 8.240 nan 0.000 0.522 153 S N 0.274 115.969 115.700 -0.009 0.000 2.368 153 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 153 S C 2.457 177.042 174.600 -0.025 0.000 1.029 153 S CA 1.207 59.397 58.200 -0.017 0.000 0.988 153 S CB -0.713 62.480 63.200 -0.011 0.000 0.838 153 S HN 0.685 nan 8.310 nan 0.000 0.462 154 S N 1.513 117.202 115.700 -0.018 0.000 2.336 154 S HA -0.110 4.360 4.470 -0.000 0.000 0.214 154 S C 1.868 176.450 174.600 -0.030 0.000 1.032 154 S CA 1.058 59.247 58.200 -0.019 0.000 1.001 154 S CB -0.484 62.712 63.200 -0.008 0.000 0.953 154 S HN 0.515 nan 8.310 nan 0.000 0.430 155 E N 0.721 120.906 120.200 -0.024 0.000 2.197 155 E HA -0.271 4.079 4.350 -0.000 0.000 0.205 155 E C 2.301 178.847 176.600 -0.090 0.000 1.029 155 E CA 1.327 57.706 56.400 -0.036 0.000 0.828 155 E CB -0.123 29.569 29.700 -0.014 0.000 0.737 155 E HN 0.296 nan 8.360 nan 0.000 0.464 156 Q N 0.864 120.603 119.800 -0.101 0.000 2.016 156 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 156 Q C 1.891 177.828 176.000 -0.105 0.000 0.978 156 Q CA 1.469 57.188 55.803 -0.140 0.000 0.833 156 Q CB -0.041 28.633 28.738 -0.108 0.000 0.895 156 Q HN 0.235 nan 8.270 nan 0.000 0.427 157 R N -0.369 120.090 120.500 -0.069 0.000 2.328 157 R HA 0.021 4.361 4.340 -0.000 0.000 0.207 157 R C 1.604 177.873 176.300 -0.051 0.000 1.056 157 R CA 0.884 56.952 56.100 -0.053 0.000 1.016 157 R CB 0.186 30.464 30.300 -0.037 0.000 0.872 157 R HN 0.068 nan 8.270 nan 0.000 0.471 158 S N -0.983 114.683 115.700 -0.056 0.000 2.559 158 S HA 0.164 4.634 4.470 -0.000 0.000 0.226 158 S C 0.840 175.406 174.600 -0.057 0.000 1.000 158 S CA 0.311 58.484 58.200 -0.045 0.000 0.948 158 S CB 1.612 64.795 63.200 -0.028 0.000 0.870 158 S HN 0.550 nan 8.310 nan 0.000 0.497 159 G N 2.086 110.831 108.800 -0.093 0.000 2.246 159 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.273 159 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.273 159 G C 0.076 174.919 174.900 -0.095 0.000 1.055 159 G CA 0.511 45.540 45.100 -0.117 0.000 0.851 159 G HN 1.082 nan 8.290 nan 0.000 0.500 160 V N -4.555 115.307 119.914 -0.087 0.000 3.167 160 V HA 1.003 5.123 4.120 -0.000 0.000 0.310 160 V C -0.065 176.035 176.094 0.010 0.000 1.207 160 V CA -0.135 62.171 62.300 0.010 0.000 1.059 160 V CB 1.887 33.738 31.823 0.046 0.000 1.079 160 V HN 1.398 nan 8.190 nan 0.000 0.446 161 S N -0.275 115.553 115.700 0.213 0.000 2.588 161 S HA 0.681 5.150 4.470 -0.000 0.000 0.269 161 S C -0.612 174.193 174.600 0.341 0.000 1.157 161 S CA -0.246 58.130 58.200 0.294 0.000 0.824 161 S CB 2.026 65.507 63.200 0.468 0.000 1.126 161 S HN 1.217 nan 8.310 nan 0.000 0.464 162 S N 1.524 117.392 115.700 0.279 0.000 2.617 162 S HA 0.760 5.230 4.470 -0.000 0.000 0.269 162 S C -0.259 174.448 174.600 0.179 0.000 1.292 162 S CA -0.337 57.976 58.200 0.188 0.000 1.010 162 S CB 1.158 64.442 63.200 0.140 0.000 0.944 162 S HN 0.909 nan 8.310 nan 0.000 0.536 163 T N -0.056 114.549 114.554 0.084 0.000 2.916 163 T HA 0.618 4.967 4.350 -0.000 0.000 0.305 163 T C -1.638 173.124 174.700 0.103 0.000 1.119 163 T CA -0.627 61.484 62.100 0.019 0.000 1.008 163 T CB 1.190 69.951 68.868 -0.178 0.000 1.129 163 T HN 0.475 nan 8.240 nan 0.000 0.480 164 Y N 2.161 122.427 120.300 -0.057 0.000 2.406 164 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 164 Y C -0.593 175.271 175.900 -0.061 0.000 0.975 164 Y CA -1.230 56.841 58.100 -0.049 0.000 1.056 164 Y CB 1.881 40.330 38.460 -0.018 0.000 1.210 164 Y HN 0.879 nan 8.280 nan 0.000 0.448 165 N N 6.341 124.758 118.700 -0.471 0.000 2.422 165 N HA 0.158 4.897 4.740 -0.000 0.000 0.266 165 N C 0.424 175.706 175.510 -0.380 0.000 1.007 165 N CA -0.023 52.830 53.050 -0.329 0.000 0.941 165 N CB 1.051 39.370 38.487 -0.280 0.000 1.115 165 N HN 0.981 nan 8.380 nan 0.000 0.492 166 L N 3.431 124.564 121.223 -0.149 0.000 2.456 166 L HA -0.074 4.266 4.340 -0.000 0.000 0.224 166 L C 1.464 178.354 176.870 0.034 0.000 1.148 166 L CA 0.547 55.375 54.840 -0.020 0.000 0.825 166 L CB -0.080 41.944 42.059 -0.057 0.000 0.937 166 L HN 0.627 nan 8.230 nan 0.000 0.450 167 I N -1.033 119.504 120.570 -0.054 0.000 3.172 167 I HA -0.037 4.133 4.170 -0.000 0.000 0.278 167 I C 2.016 178.128 176.117 -0.008 0.000 1.174 167 I CA 1.328 62.641 61.300 0.021 0.000 1.445 167 I CB -0.603 37.386 38.000 -0.018 0.000 1.175 167 I HN 0.273 nan 8.210 nan 0.000 0.447 168 T N -3.032 111.414 114.554 -0.179 0.000 3.091 168 T HA 0.317 4.667 4.350 -0.000 0.000 0.277 168 T C 0.793 175.217 174.700 -0.460 0.000 0.996 168 T CA -0.195 61.761 62.100 -0.241 0.000 0.897 168 T CB 1.091 69.864 68.868 -0.159 0.000 1.109 168 T HN 0.242 nan 8.240 nan 0.000 0.534 169 Q N 1.815 121.155 119.800 -0.767 0.000 1.936 169 Q HA -0.389 3.951 4.340 -0.000 0.000 0.357 169 Q C 0.173 175.683 176.000 -0.817 0.000 0.853 169 Q CA 1.623 56.713 55.803 -1.189 0.000 0.966 169 Q CB -1.703 26.602 28.738 -0.721 0.000 2.301 169 Q HN 0.776 nan 8.270 nan 0.000 0.757 170 N N 1.942 120.406 118.700 -0.394 0.000 2.642 170 N HA -0.129 4.611 4.740 -0.000 0.000 0.269 170 N C -2.532 172.901 175.510 -0.127 0.000 1.073 170 N CA 0.247 53.175 53.050 -0.203 0.000 0.748 170 N CB -0.018 38.357 38.487 -0.187 0.000 0.894 170 N HN 0.217 nan 8.380 nan 0.000 0.548 171 P HA 0.066 nan 4.420 nan 0.000 0.263 171 P C -0.285 177.050 177.300 0.058 0.000 1.601 171 P CA 0.190 63.370 63.100 0.133 0.000 1.161 171 P CB 0.024 31.870 31.700 0.243 0.000 1.730 172 L N 6.277 127.512 121.223 0.020 0.000 2.305 172 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 172 L C -1.590 175.299 176.870 0.032 0.000 1.085 172 L CA -1.859 52.988 54.840 0.011 0.000 0.813 172 L CB 0.894 42.944 42.059 -0.016 0.000 1.157 172 L HN 0.195 nan 8.230 nan 0.000 0.436 173 P HA 0.253 nan 4.420 nan 0.000 0.286 173 P C -0.007 177.324 177.300 0.052 0.000 1.292 173 P CA -0.459 62.672 63.100 0.052 0.000 0.842 173 P CB 1.483 33.209 31.700 0.044 0.000 1.207 174 G N -0.661 108.177 108.800 0.064 0.000 2.359 174 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.298 174 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.298 174 G C -0.243 174.702 174.900 0.076 0.000 1.030 174 G CA -0.172 44.964 45.100 0.060 0.000 1.149 174 G HN 0.434 nan 8.290 nan 0.000 0.512 175 V N 0.654 120.644 119.914 0.126 0.000 2.472 175 V HA 0.350 4.470 4.120 -0.000 0.000 0.290 175 V C 0.819 177.059 176.094 0.244 0.000 1.037 175 V CA -0.918 61.475 62.300 0.154 0.000 0.908 175 V CB 1.773 33.663 31.823 0.111 0.000 0.985 175 V HN 0.598 nan 8.190 nan 0.000 0.454 176 N N 3.545 122.361 118.700 0.193 0.000 2.418 176 N HA -0.047 4.693 4.740 -0.000 0.000 0.277 176 N C 0.800 176.498 175.510 0.313 0.000 1.317 176 N CA 0.067 53.222 53.050 0.175 0.000 0.922 176 N CB 0.924 39.474 38.487 0.105 0.000 1.194 176 N HN 0.618 nan 8.380 nan 0.000 0.485 177 V N 0.710 120.722 119.914 0.164 0.000 3.392 177 V HA 0.049 4.169 4.120 -0.000 0.000 0.273 177 V C 0.225 176.324 176.094 0.009 0.000 1.228 177 V CA 0.767 63.061 62.300 -0.010 0.000 1.224 177 V CB -1.236 30.434 31.823 -0.255 0.000 0.986 177 V HN 0.707 nan 8.190 nan 0.000 0.494 178 N N -0.383 118.378 118.700 0.101 0.000 2.471 178 N HA 0.075 4.815 4.740 -0.000 0.000 0.264 178 N C -0.052 175.423 175.510 -0.058 0.000 1.493 178 N CA 0.390 53.301 53.050 -0.232 0.000 0.932 178 N CB 1.317 39.489 38.487 -0.524 0.000 1.405 178 N HN 0.617 nan 8.380 nan 0.000 0.505 179 T N 1.118 115.888 114.554 0.360 0.000 2.928 179 T HA 0.535 4.885 4.350 -0.000 0.000 0.284 179 T C -2.540 172.410 174.700 0.417 0.000 1.008 179 T CA -1.504 60.783 62.100 0.312 0.000 1.057 179 T CB 1.684 70.680 68.868 0.212 0.000 1.018 179 T HN -0.047 nan 8.240 nan 0.000 0.493 180 P HA 0.368 nan 4.420 nan 0.000 0.278 180 P C -0.623 176.691 177.300 0.023 0.000 1.266 180 P CA -0.378 62.806 63.100 0.139 0.000 0.807 180 P CB 0.391 32.155 31.700 0.106 0.000 1.094 181 N N -2.711 115.937 118.700 -0.086 0.000 2.869 181 N HA -0.077 4.662 4.740 -0.000 0.000 0.249 181 N C -1.017 174.375 175.510 -0.196 0.000 1.104 181 N CA -0.125 52.837 53.050 -0.147 0.000 0.760 181 N CB -1.136 37.316 38.487 -0.059 0.000 1.108 181 N HN 0.125 nan 8.380 nan 0.000 0.555 182 V N 1.379 121.153 119.914 -0.234 0.000 2.588 182 V HA 0.466 4.585 4.120 -0.000 0.000 0.304 182 V C -0.331 175.643 176.094 -0.199 0.000 1.042 182 V CA -0.661 61.497 62.300 -0.236 0.000 0.877 182 V CB 1.221 32.803 31.823 -0.402 0.000 0.996 182 V HN 0.066 nan 8.190 nan 0.000 0.425 183 Y N 1.752 122.021 120.300 -0.052 0.000 2.403 183 Y HA 0.681 5.231 4.550 -0.000 0.000 0.323 183 Y C 0.677 176.636 175.900 0.098 0.000 1.226 183 Y CA -0.749 57.369 58.100 0.031 0.000 1.235 183 Y CB 1.249 39.720 38.460 0.018 0.000 1.248 183 Y HN 0.666 nan 8.280 nan 0.000 0.489 184 A N 2.148 125.136 122.820 0.279 0.000 2.478 184 A HA 0.560 4.879 4.320 -0.000 0.000 0.327 184 A C -1.002 176.675 177.584 0.155 0.000 1.431 184 A CA -0.548 51.618 52.037 0.216 0.000 1.014 184 A CB -0.721 18.361 19.000 0.136 0.000 1.143 184 A HN 0.524 nan 8.150 nan 0.000 0.532 185 V N 2.499 122.494 119.914 0.134 0.000 2.406 185 V HA 0.175 4.295 4.120 -0.000 0.000 0.272 185 V C 0.041 176.164 176.094 0.048 0.000 1.043 185 V CA -0.465 61.884 62.300 0.081 0.000 0.915 185 V CB 0.668 32.531 31.823 0.066 0.000 0.988 185 V HN 0.891 nan 8.190 nan 0.000 0.466 186 c N 5.367 123.985 118.600 0.031 0.000 2.303 186 c HA 0.590 5.160 4.570 -0.000 0.000 0.326 186 c C 0.333 174.424 174.090 0.001 0.000 1.285 186 c CA -0.974 55.358 56.329 0.007 0.000 1.675 186 c CB 0.700 43.212 42.510 0.004 0.000 2.289 186 c HN 0.764 nan 8.230 nan 0.000 0.512 187 V N 2.296 122.196 119.914 -0.023 0.000 2.333 187 V HA 0.592 4.712 4.120 -0.000 0.000 0.274 187 V C -0.130 175.948 176.094 -0.026 0.000 1.028 187 V CA -0.235 62.050 62.300 -0.025 0.000 0.851 187 V CB 0.599 32.324 31.823 -0.163 0.000 1.000 187 V HN 1.000 nan 8.190 nan 0.000 0.456 188 E N 0.000 120.207 120.200 0.012 0.000 2.725 188 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 188 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 188 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440