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 1yht_1_A DATA FIRST_RESID 16 DATA SEQUENCE TKQTGLMLDI ARHFYSPEVI KSFIDTISLS GGNFLHLHFS DHENYAIESH DATA SEQUENCE LLNQRAENAV QGKDGIYINP YTGKPFLSYR QLDDIKAYAK AKGIELIPEL DATA SEQUENCE DSPNHMTAIF KLVQKDRGVK YLQGLKSRQV DDEIDITNAD SITFMQSLMS DATA SEQUENCE EVIDIFGDTS QHFHIGGDEF GYSVESNHEF ITYANKLSYF LEKKGLKTRM DATA SEQUENCE WNDGLIKNTF EQINPNIEIT YWSYDGDTQD KNEAAERRDM RVSLPELLAK DATA SEQUENCE GFTVLNYNSY YLYIVPKASP TFSQDAAFAA KDVIKNWDLG VWDGRNTKNR DATA SEQUENCE VQNTHEIAGA ALSIWGEDAK ALKDETIQKN TKSLLEAVIH KTNG 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.718 174.700 0.030 0.000 1.109 16 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 16 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 17 K N 2.031 122.463 120.400 0.053 0.000 2.166 17 K HA 0.544 4.844 4.320 -0.033 0.000 0.245 17 K C -0.236 176.434 176.600 0.116 0.000 0.967 17 K CA -0.963 55.375 56.287 0.085 0.000 0.863 17 K CB 1.339 33.896 32.500 0.095 0.000 1.107 17 K HN 0.434 nan 8.250 nan 0.000 0.436 18 Q N 1.169 121.070 119.800 0.167 0.000 2.331 18 Q HA 0.289 4.609 4.340 -0.033 0.000 0.257 18 Q C -0.462 175.765 176.000 0.378 0.000 0.957 18 Q CA -0.011 55.959 55.803 0.278 0.000 0.923 18 Q CB 1.469 30.332 28.738 0.208 0.000 1.212 18 Q HN 0.543 nan 8.270 nan 0.000 0.443 19 T N 0.618 115.278 114.554 0.177 0.000 2.916 19 T HA 0.829 5.159 4.350 -0.033 0.000 0.305 19 T C -0.509 173.748 174.700 -0.737 0.000 1.119 19 T CA 0.162 62.163 62.100 -0.165 0.000 1.008 19 T CB 1.565 70.396 68.868 -0.061 0.000 1.129 19 T HN 0.745 nan 8.240 nan 0.000 0.480 20 G N 1.896 110.076 108.800 -1.034 0.000 2.435 20 G HA2 0.472 4.412 3.960 -0.033 0.000 0.228 20 G HA3 0.472 4.412 3.960 -0.033 0.000 0.228 20 G C -2.263 172.194 174.900 -0.739 0.000 1.198 20 G CA -0.396 44.088 45.100 -1.027 0.000 0.948 20 G HN 0.888 nan 8.290 nan 0.000 0.487 21 L N 0.682 121.550 121.223 -0.592 0.000 2.365 21 L HA 0.869 5.189 4.340 -0.033 0.000 0.273 21 L C -0.323 176.365 176.870 -0.304 0.000 1.000 21 L CA -0.807 53.781 54.840 -0.419 0.000 0.819 21 L CB 1.875 43.690 42.059 -0.407 0.000 1.284 21 L HN 0.667 nan 8.230 nan 0.000 0.418 22 M N 5.676 125.051 119.600 -0.374 0.000 2.129 22 M HA 0.389 4.849 4.480 -0.033 0.000 0.348 22 M C -1.870 174.034 176.300 -0.662 0.000 1.116 22 M CA -0.662 54.345 55.300 -0.488 0.000 1.022 22 M CB 1.174 33.433 32.600 -0.569 0.000 1.599 22 M HN 0.683 nan 8.290 nan 0.000 0.449 23 L N 6.070 126.933 121.223 -0.599 0.000 2.325 23 L HA 0.420 4.740 4.340 -0.033 0.000 0.281 23 L C -0.917 175.663 176.870 -0.483 0.000 1.004 23 L CA -0.119 54.323 54.840 -0.664 0.000 0.823 23 L CB 1.340 42.942 42.059 -0.762 0.000 1.236 23 L HN 0.606 nan 8.230 nan 0.000 0.415 24 D N 4.870 124.994 120.400 -0.460 0.000 2.411 24 D HA 0.151 4.771 4.640 -0.033 0.000 0.225 24 D C 0.935 177.289 176.300 0.089 0.000 1.156 24 D CA -0.160 53.737 54.000 -0.171 0.000 0.874 24 D CB 0.476 41.148 40.800 -0.214 0.000 1.034 24 D HN 0.581 nan 8.370 nan 0.000 0.502 25 I N 0.687 121.334 120.570 0.129 0.000 3.883 25 I HA 0.329 4.478 4.170 -0.033 0.000 0.326 25 I C 1.343 177.634 176.117 0.290 0.000 1.283 25 I CA -0.323 61.128 61.300 0.252 0.000 1.161 25 I CB 0.450 38.526 38.000 0.127 0.000 1.012 25 I HN 0.240 nan 8.210 nan 0.000 0.421 26 A N 1.864 124.841 122.820 0.262 0.000 1.903 26 A HA 0.070 4.369 4.320 -0.033 0.000 0.213 26 A C 2.250 179.984 177.584 0.250 0.000 1.185 26 A CA 0.782 52.967 52.037 0.248 0.000 0.628 26 A CB -0.216 18.904 19.000 0.200 0.000 0.830 26 A HN 0.333 nan 8.150 nan 0.000 0.446 27 R N -1.052 119.605 120.500 0.262 0.000 2.210 27 R HA 0.173 4.493 4.340 -0.033 0.000 0.203 27 R C 0.299 176.744 176.300 0.242 0.000 1.010 27 R CA 0.721 56.961 56.100 0.233 0.000 1.008 27 R CB 0.007 30.446 30.300 0.232 0.000 0.923 27 R HN 0.617 nan 8.270 nan 0.000 0.469 28 H N -0.990 118.190 119.070 0.183 0.000 2.966 28 H HA 0.185 4.721 4.556 -0.034 0.000 0.347 28 H C -1.502 173.898 175.328 0.120 0.000 1.048 28 H CA -1.069 55.035 56.048 0.092 0.000 1.295 28 H CB 0.912 30.666 29.762 -0.013 0.000 1.744 28 H HN -0.060 nan 8.280 nan 0.000 0.513 29 F N 4.530 124.302 119.950 -0.296 0.000 2.375 29 F HA 0.370 4.876 4.527 -0.035 0.000 0.333 29 F C -1.139 174.598 175.800 -0.105 0.000 1.104 29 F CA -0.064 57.909 58.000 -0.045 0.000 1.149 29 F CB 0.554 39.504 39.000 -0.084 0.000 1.190 29 F HN 0.429 nan 8.300 nan 0.000 0.533 30 Y N 2.601 122.648 120.300 -0.421 0.000 2.391 30 Y HA 0.314 4.844 4.550 -0.033 0.000 0.341 30 Y C 0.126 175.829 175.900 -0.329 0.000 0.965 30 Y CA -1.206 56.794 58.100 -0.168 0.000 1.067 30 Y CB 1.701 40.161 38.460 -0.001 0.000 1.199 30 Y HN 0.639 nan 8.280 nan 0.000 0.450 31 S N 2.530 118.275 115.700 0.074 0.000 2.573 31 S HA 0.097 4.547 4.470 -0.033 0.000 0.277 31 S C -2.007 172.608 174.600 0.025 0.000 1.346 31 S CA -0.901 57.345 58.200 0.076 0.000 1.034 31 S CB 1.156 64.405 63.200 0.081 0.000 0.879 31 S HN 0.476 nan 8.310 nan 0.000 0.528 32 P HA -0.162 nan 4.420 nan 0.000 0.216 32 P C 1.569 178.840 177.300 -0.049 0.000 1.154 32 P CA 1.310 64.403 63.100 -0.012 0.000 0.865 32 P CB 0.033 31.731 31.700 -0.002 0.000 0.789 33 E N -0.613 119.558 120.200 -0.049 0.000 2.058 33 E HA -0.130 4.200 4.350 -0.033 0.000 0.194 33 E C 2.057 178.608 176.600 -0.083 0.000 0.997 33 E CA 1.196 57.544 56.400 -0.086 0.000 0.801 33 E CB -0.920 28.744 29.700 -0.060 0.000 0.746 33 E HN 0.107 nan 8.360 nan 0.000 0.450 34 V N 1.444 121.341 119.914 -0.028 0.000 2.427 34 V HA -0.203 3.897 4.120 -0.033 0.000 0.248 34 V C 2.420 178.519 176.094 0.007 0.000 1.051 34 V CA 1.126 63.404 62.300 -0.038 0.000 1.048 34 V CB -0.390 31.473 31.823 0.065 0.000 0.666 34 V HN 0.199 nan 8.190 nan 0.000 0.456 35 I N -0.212 120.420 120.570 0.104 0.000 2.208 35 I HA -0.284 3.866 4.170 -0.033 0.000 0.245 35 I C 2.529 178.709 176.117 0.105 0.000 1.097 35 I CA 1.683 63.082 61.300 0.166 0.000 1.363 35 I CB -0.387 37.655 38.000 0.069 0.000 1.051 35 I HN 0.271 nan 8.210 nan 0.000 0.413 36 K N 0.317 120.694 120.400 -0.038 0.000 2.097 36 K HA -0.125 4.175 4.320 -0.033 0.000 0.206 36 K C 2.277 178.862 176.600 -0.025 0.000 1.049 36 K CA 1.527 57.725 56.287 -0.149 0.000 0.933 36 K CB -0.136 32.000 32.500 -0.607 0.000 0.717 36 K HN 0.181 nan 8.250 nan 0.000 0.442 37 S N 0.602 116.255 115.700 -0.079 0.000 2.368 37 S HA -0.093 4.357 4.470 -0.033 0.000 0.225 37 S C 1.639 176.200 174.600 -0.065 0.000 1.030 37 S CA 1.128 59.270 58.200 -0.096 0.000 0.999 37 S CB -0.273 62.808 63.200 -0.199 0.000 0.844 37 S HN 0.165 nan 8.310 nan 0.000 0.459 38 F N 1.596 121.529 119.950 -0.028 0.000 2.126 38 F HA -0.040 4.466 4.527 -0.034 0.000 0.299 38 F C 2.040 177.822 175.800 -0.029 0.000 1.096 38 F CA 0.521 58.487 58.000 -0.057 0.000 1.255 38 F CB -0.711 38.220 39.000 -0.116 0.000 0.997 38 F HN 0.145 nan 8.300 nan 0.000 0.479 39 I N -0.193 120.512 120.570 0.224 0.000 2.264 39 I HA -0.316 3.833 4.170 -0.033 0.000 0.248 39 I C 2.042 178.247 176.117 0.147 0.000 1.111 39 I CA 1.355 62.765 61.300 0.183 0.000 1.382 39 I CB -0.453 37.711 38.000 0.274 0.000 1.060 39 I HN 0.070 nan 8.210 nan 0.000 0.418 40 D N 0.306 120.807 120.400 0.169 0.000 2.097 40 D HA -0.152 4.468 4.640 -0.033 0.000 0.195 40 D C 2.226 178.558 176.300 0.052 0.000 0.989 40 D CA 1.768 55.837 54.000 0.114 0.000 0.827 40 D CB -0.486 40.381 40.800 0.112 0.000 0.966 40 D HN 0.284 nan 8.370 nan 0.000 0.456 41 T N 1.345 115.924 114.554 0.041 0.000 2.708 41 T HA -0.099 4.231 4.350 -0.033 0.000 0.266 41 T C 2.277 176.966 174.700 -0.018 0.000 1.037 41 T CA 0.666 62.773 62.100 0.011 0.000 1.146 41 T CB -0.263 68.616 68.868 0.019 0.000 0.865 41 T HN 0.146 nan 8.240 nan 0.000 0.435 42 I N 0.924 121.488 120.570 -0.011 0.000 2.163 42 I HA -0.203 3.946 4.170 -0.033 0.000 0.243 42 I C 2.811 178.895 176.117 -0.054 0.000 1.085 42 I CA 1.220 62.481 61.300 -0.065 0.000 1.347 42 I CB -0.446 37.510 38.000 -0.073 0.000 1.044 42 I HN 0.236 nan 8.210 nan 0.000 0.408 43 S N 0.974 116.663 115.700 -0.017 0.000 2.348 43 S HA -0.116 4.334 4.470 -0.033 0.000 0.221 43 S C 2.062 176.656 174.600 -0.009 0.000 1.033 43 S CA 1.301 59.493 58.200 -0.013 0.000 1.010 43 S CB -0.373 62.821 63.200 -0.010 0.000 0.891 43 S HN 0.330 nan 8.310 nan 0.000 0.442 44 L N 1.169 122.392 121.223 -0.000 0.000 2.191 44 L HA -0.003 4.317 4.340 -0.033 0.000 0.212 44 L C 2.336 179.220 176.870 0.023 0.000 1.103 44 L CA 0.996 55.844 54.840 0.015 0.000 0.769 44 L CB -0.358 41.714 42.059 0.022 0.000 0.908 44 L HN 0.294 nan 8.230 nan 0.000 0.438 45 S N -0.538 115.142 115.700 -0.033 0.000 2.562 45 S HA 0.143 4.593 4.470 -0.033 0.000 0.221 45 S C 1.442 176.001 174.600 -0.068 0.000 0.975 45 S CA 0.698 58.828 58.200 -0.118 0.000 0.918 45 S CB 0.404 63.404 63.200 -0.333 0.000 0.772 45 S HN 0.636 nan 8.310 nan 0.000 0.531 46 G N 1.192 109.979 108.800 -0.022 0.000 2.131 46 G HA2 -0.135 3.805 3.960 -0.033 0.000 0.223 46 G HA3 -0.135 3.805 3.960 -0.033 0.000 0.223 46 G C 0.279 175.163 174.900 -0.026 0.000 0.990 46 G CA -0.293 44.809 45.100 0.003 0.000 0.671 46 G HN 0.782 nan 8.290 nan 0.000 0.521 47 G N -0.218 108.539 108.800 -0.071 0.000 2.588 47 G HA2 0.570 4.510 3.960 -0.033 0.000 0.281 47 G HA3 0.570 4.510 3.960 -0.033 0.000 0.281 47 G C 0.548 175.417 174.900 -0.052 0.000 1.236 47 G CA 0.326 45.367 45.100 -0.098 0.000 0.969 47 G HN 1.058 nan 8.290 nan 0.000 0.504 48 N N -2.387 116.285 118.700 -0.048 0.000 2.036 48 N HA 0.172 4.892 4.740 -0.033 0.000 0.228 48 N C -0.402 175.208 175.510 0.167 0.000 1.368 48 N CA -0.365 52.720 53.050 0.058 0.000 0.846 48 N CB 0.339 38.888 38.487 0.102 0.000 1.145 48 N HN 0.515 nan 8.380 nan 0.000 0.502 49 F N -1.036 118.911 119.950 -0.004 0.000 2.631 49 F HA 0.765 5.273 4.527 -0.032 0.000 0.308 49 F C -1.923 173.870 175.800 -0.012 0.000 1.097 49 F CA -1.635 56.364 58.000 -0.001 0.000 0.952 49 F CB 1.196 40.188 39.000 -0.013 0.000 1.307 49 F HN -0.141 nan 8.300 nan 0.000 0.450 50 L N 3.457 124.847 121.223 0.279 0.000 2.345 50 L HA 0.405 4.725 4.340 -0.033 0.000 0.274 50 L C -1.125 175.909 176.870 0.272 0.000 0.999 50 L CA -0.351 54.583 54.840 0.157 0.000 0.849 50 L CB 0.875 42.972 42.059 0.063 0.000 1.220 50 L HN 0.923 nan 8.230 nan 0.000 0.422 51 H N 5.303 124.492 119.070 0.200 0.000 2.846 51 H HA 0.320 4.857 4.556 -0.032 0.000 0.278 51 H C -1.079 174.209 175.328 -0.067 0.000 1.117 51 H CA -0.816 55.269 56.048 0.062 0.000 1.406 51 H CB 0.981 30.850 29.762 0.177 0.000 1.445 51 H HN 0.615 nan 8.280 nan 0.000 0.469 52 L N 6.610 127.917 121.223 0.141 0.000 2.270 52 L HA 0.093 4.413 4.340 -0.033 0.000 0.286 52 L C -0.528 176.383 176.870 0.068 0.000 1.059 52 L CA -0.409 54.475 54.840 0.073 0.000 0.839 52 L CB 0.177 42.333 42.059 0.162 0.000 1.221 52 L HN 0.697 nan 8.230 nan 0.000 0.431 53 H N 4.423 123.389 119.070 -0.173 0.000 2.882 53 H HA 0.188 4.725 4.556 -0.032 0.000 0.258 53 H C 0.353 175.590 175.328 -0.152 0.000 1.579 53 H CA -0.128 55.774 56.048 -0.244 0.000 1.340 53 H CB 0.065 29.623 29.762 -0.341 0.000 1.645 53 H HN 0.606 nan 8.280 nan 0.000 0.541 54 F N 1.050 120.883 119.950 -0.194 0.000 2.727 54 F HA 0.353 4.860 4.527 -0.034 0.000 0.302 54 F C 0.207 175.887 175.800 -0.201 0.000 1.097 54 F CA -0.580 57.334 58.000 -0.142 0.000 1.330 54 F CB 0.211 39.129 39.000 -0.137 0.000 1.084 54 F HN 0.272 nan 8.300 nan 0.000 0.578 55 S N 0.697 116.026 115.700 -0.618 0.000 2.647 55 S HA 0.523 4.973 4.470 -0.033 0.000 0.300 55 S C -1.348 173.090 174.600 -0.270 0.000 1.129 55 S CA -0.482 57.524 58.200 -0.324 0.000 1.029 55 S CB 1.125 64.124 63.200 -0.337 0.000 1.007 55 S HN 0.391 nan 8.310 nan 0.000 0.484 56 D N 0.942 121.319 120.400 -0.038 0.000 3.103 56 D HA 0.243 4.863 4.640 -0.033 0.000 0.337 56 D C 0.420 176.728 176.300 0.014 0.000 1.356 56 D CA -0.387 53.608 54.000 -0.008 0.000 0.951 56 D CB 0.478 41.381 40.800 0.173 0.000 1.438 56 D HN 0.649 nan 8.370 nan 0.000 0.562 57 H N 0.321 119.476 119.070 0.142 0.000 2.387 57 H HA -0.037 4.499 4.556 -0.032 0.000 0.299 57 H C 1.092 176.479 175.328 0.098 0.000 1.090 57 H CA 1.433 57.531 56.048 0.082 0.000 1.332 57 H CB 0.394 30.192 29.762 0.061 0.000 1.386 57 H HN 0.305 nan 8.280 nan 0.000 0.516 58 E N -0.048 120.299 120.200 0.245 0.000 2.230 58 E HA 0.023 4.352 4.350 -0.033 0.000 0.192 58 E C 0.332 177.037 176.600 0.174 0.000 0.987 58 E CA 0.270 56.782 56.400 0.186 0.000 0.841 58 E CB 0.380 30.183 29.700 0.171 0.000 0.783 58 E HN 0.210 nan 8.360 nan 0.000 0.481 59 N N -1.418 117.399 118.700 0.194 0.000 2.961 59 N HA 0.116 4.836 4.740 -0.033 0.000 0.245 59 N C -2.200 173.471 175.510 0.267 0.000 1.404 59 N CA -0.745 52.438 53.050 0.221 0.000 0.880 59 N CB 0.681 39.298 38.487 0.216 0.000 1.461 59 N HN -0.063 nan 8.380 nan 0.000 0.510 60 Y N 1.167 121.577 120.300 0.184 0.000 2.376 60 Y HA 0.658 5.184 4.550 -0.039 0.000 0.326 60 Y C -0.079 175.996 175.900 0.292 0.000 0.970 60 Y CA -0.544 57.696 58.100 0.233 0.000 1.248 60 Y CB 1.149 39.717 38.460 0.179 0.000 1.117 60 Y HN 0.674 nan 8.280 nan 0.000 0.476 61 A N 7.619 130.521 122.820 0.137 0.000 2.462 61 A HA 0.355 4.655 4.320 -0.033 0.000 0.261 61 A C -0.003 177.752 177.584 0.286 0.000 1.323 61 A CA 0.028 52.262 52.037 0.328 0.000 0.913 61 A CB -0.941 18.311 19.000 0.420 0.000 1.028 61 A HN 0.683 nan 8.150 nan 0.000 0.511 62 I N -4.709 115.895 120.570 0.056 0.000 3.042 62 I HA 0.581 4.731 4.170 -0.033 0.000 0.310 62 I C -0.329 175.863 176.117 0.126 0.000 1.117 62 I CA -1.037 60.301 61.300 0.063 0.000 1.003 62 I CB 1.504 39.346 38.000 -0.265 0.000 1.228 62 I HN 0.056 nan 8.210 nan 0.000 0.443 63 E N 1.882 122.114 120.200 0.053 0.000 2.418 63 E HA 0.271 4.601 4.350 -0.033 0.000 0.261 63 E C -0.833 175.704 176.600 -0.105 0.000 1.070 63 E CA 0.009 56.244 56.400 -0.275 0.000 0.931 63 E CB 0.776 30.037 29.700 -0.731 0.000 0.954 63 E HN 0.644 nan 8.360 nan 0.000 0.439 64 S N 1.771 117.410 115.700 -0.101 0.000 2.649 64 S HA 0.212 4.662 4.470 -0.033 0.000 0.274 64 S C -0.489 174.188 174.600 0.128 0.000 1.176 64 S CA -0.652 57.640 58.200 0.153 0.000 0.988 64 S CB 0.736 63.987 63.200 0.086 0.000 1.071 64 S HN 0.653 nan 8.310 nan 0.000 0.478 65 H N 3.401 122.572 119.070 0.169 0.000 2.326 65 H HA 0.090 4.634 4.556 -0.020 0.000 0.301 65 H C 1.650 177.001 175.328 0.039 0.000 1.081 65 H CA 1.977 58.084 56.048 0.097 0.000 1.334 65 H CB 0.050 29.877 29.762 0.109 0.000 1.385 65 H HN 0.447 nan 8.280 nan 0.000 0.504 66 L N -0.143 121.185 121.223 0.175 0.000 2.046 66 L HA -0.124 4.196 4.340 -0.033 0.000 0.208 66 L C 1.751 178.654 176.870 0.055 0.000 1.077 66 L CA 1.479 56.374 54.840 0.093 0.000 0.747 66 L CB -0.464 41.629 42.059 0.057 0.000 0.896 66 L HN 0.271 nan 8.230 nan 0.000 0.432 67 L N -1.075 120.150 121.223 0.003 0.000 2.592 67 L HA 0.127 4.447 4.340 -0.033 0.000 0.227 67 L C 0.517 177.341 176.870 -0.076 0.000 1.127 67 L CA -0.163 54.649 54.840 -0.047 0.000 0.884 67 L CB -0.420 41.536 42.059 -0.172 0.000 1.065 67 L HN 0.342 nan 8.230 nan 0.000 0.457 68 N N 2.162 120.819 118.700 -0.071 0.000 2.696 68 N HA -0.271 4.448 4.740 -0.033 0.000 0.256 68 N C 0.014 175.428 175.510 -0.159 0.000 1.031 68 N CA 0.611 53.597 53.050 -0.107 0.000 0.730 68 N CB -0.766 37.668 38.487 -0.088 0.000 0.894 68 N HN 0.588 nan 8.380 nan 0.000 0.544 69 Q N 1.374 121.031 119.800 -0.238 0.000 2.523 69 Q HA 0.348 4.668 4.340 -0.033 0.000 0.251 69 Q C -0.963 174.717 176.000 -0.532 0.000 1.033 69 Q CA -0.778 54.769 55.803 -0.427 0.000 0.746 69 Q CB 0.479 28.887 28.738 -0.549 0.000 1.189 69 Q HN 0.137 nan 8.270 nan 0.000 0.508 70 R N 1.572 121.898 120.500 -0.289 0.000 2.637 70 R HA 0.469 4.789 4.340 -0.033 0.000 0.291 70 R C 0.362 176.708 176.300 0.077 0.000 0.963 70 R CA -0.026 55.977 56.100 -0.162 0.000 0.901 70 R CB 1.493 31.700 30.300 -0.155 0.000 1.160 70 R HN 0.697 nan 8.270 nan 0.000 0.457 71 A N 1.900 124.723 122.820 0.005 0.000 1.940 71 A HA -0.201 4.098 4.320 -0.033 0.000 0.219 71 A C 1.829 179.359 177.584 -0.090 0.000 1.176 71 A CA 1.820 53.711 52.037 -0.244 0.000 0.631 71 A CB -0.275 18.309 19.000 -0.693 0.000 0.814 71 A HN 0.846 nan 8.150 nan 0.000 0.446 72 E N 0.072 120.248 120.200 -0.041 0.000 2.204 72 E HA -0.231 4.098 4.350 -0.033 0.000 0.195 72 E C 1.542 178.169 176.600 0.046 0.000 0.990 72 E CA 1.303 57.710 56.400 0.012 0.000 0.821 72 E CB -0.173 29.527 29.700 -0.001 0.000 0.750 72 E HN 0.873 nan 8.360 nan 0.000 0.477 73 N N -0.303 118.430 118.700 0.055 0.000 2.412 73 N HA 0.023 4.743 4.740 -0.033 0.000 0.184 73 N C -0.037 175.547 175.510 0.122 0.000 1.101 73 N CA 0.455 53.546 53.050 0.068 0.000 0.881 73 N CB 0.392 38.895 38.487 0.027 0.000 0.969 73 N HN 0.059 nan 8.380 nan 0.000 0.459 74 A N 0.156 123.084 122.820 0.179 0.000 2.264 74 A HA 0.551 4.851 4.320 -0.033 0.000 0.304 74 A C -0.396 177.280 177.584 0.152 0.000 1.100 74 A CA -0.740 51.431 52.037 0.223 0.000 0.839 74 A CB 1.022 20.206 19.000 0.307 0.000 1.121 74 A HN 0.173 nan 8.150 nan 0.000 0.496 75 V N 1.295 121.267 119.914 0.097 0.000 2.406 75 V HA 0.377 4.477 4.120 -0.033 0.000 0.272 75 V C 0.012 176.081 176.094 -0.041 0.000 1.043 75 V CA -0.321 61.998 62.300 0.030 0.000 0.915 75 V CB 0.974 32.802 31.823 0.008 0.000 0.988 75 V HN 0.940 nan 8.190 nan 0.000 0.466 76 Q N 4.885 124.626 119.800 -0.097 0.000 2.257 76 Q HA 0.588 4.908 4.340 -0.033 0.000 0.255 76 Q C 0.316 176.183 176.000 -0.221 0.000 0.920 76 Q CA -0.151 55.474 55.803 -0.297 0.000 0.927 76 Q CB 1.506 29.963 28.738 -0.469 0.000 1.229 76 Q HN 0.987 nan 8.270 nan 0.000 0.433 77 G N 2.295 110.949 108.800 -0.243 0.000 2.562 77 G HA2 0.070 4.009 3.960 -0.033 0.000 0.275 77 G HA3 0.070 4.009 3.960 -0.033 0.000 0.275 77 G C 0.169 174.975 174.900 -0.156 0.000 1.196 77 G CA -0.406 44.594 45.100 -0.167 0.000 0.908 77 G HN 0.796 nan 8.290 nan 0.000 0.524 78 K N -0.277 120.058 120.400 -0.108 0.000 2.209 78 K HA -0.102 4.198 4.320 -0.033 0.000 0.204 78 K C 1.630 178.175 176.600 -0.091 0.000 1.048 78 K CA 1.442 57.675 56.287 -0.089 0.000 0.940 78 K CB 0.094 32.556 32.500 -0.063 0.000 0.729 78 K HN 0.639 nan 8.250 nan 0.000 0.451 79 D N -0.562 119.780 120.400 -0.096 0.000 2.363 79 D HA -0.013 4.607 4.640 -0.033 0.000 0.226 79 D C 1.097 177.332 176.300 -0.109 0.000 1.020 79 D CA 0.807 54.759 54.000 -0.081 0.000 0.892 79 D CB -0.003 40.763 40.800 -0.057 0.000 0.900 79 D HN 0.268 nan 8.370 nan 0.000 0.531 80 G N 0.136 108.830 108.800 -0.177 0.000 2.179 80 G HA2 -0.284 3.656 3.960 -0.033 0.000 0.260 80 G HA3 -0.284 3.656 3.960 -0.033 0.000 0.260 80 G C 0.167 174.833 174.900 -0.390 0.000 0.977 80 G CA 0.144 45.091 45.100 -0.256 0.000 0.641 80 G HN 0.451 nan 8.290 nan 0.000 0.533 81 I N 1.189 121.573 120.570 -0.311 0.000 2.371 81 I HA 0.355 4.505 4.170 -0.033 0.000 0.290 81 I C 0.360 176.187 176.117 -0.484 0.000 1.028 81 I CA -1.018 60.097 61.300 -0.308 0.000 1.345 81 I CB 0.524 38.420 38.000 -0.174 0.000 1.407 81 I HN 0.049 nan 8.210 nan 0.000 0.501 82 Y N 6.502 126.553 120.300 -0.414 0.000 2.377 82 Y HA 0.285 4.816 4.550 -0.031 0.000 0.330 82 Y C 0.324 175.882 175.900 -0.570 0.000 1.108 82 Y CA -0.322 57.446 58.100 -0.553 0.000 1.308 82 Y CB 0.531 38.434 38.460 -0.928 0.000 1.216 82 Y HN 0.262 nan 8.280 nan 0.000 0.518 83 I N 3.989 124.465 120.570 -0.155 0.000 2.389 83 I HA 0.098 4.248 4.170 -0.033 0.000 0.288 83 I C -0.168 176.045 176.117 0.161 0.000 0.999 83 I CA -1.037 60.238 61.300 -0.042 0.000 1.129 83 I CB 1.364 39.324 38.000 -0.066 0.000 1.288 83 I HN 0.645 nan 8.210 nan 0.000 0.444 84 N N 9.733 128.622 118.700 0.315 0.000 2.438 84 N HA 0.098 4.817 4.740 -0.033 0.000 0.267 84 N C -1.619 173.999 175.510 0.179 0.000 1.222 84 N CA -1.260 51.982 53.050 0.320 0.000 0.930 84 N CB 1.365 40.014 38.487 0.271 0.000 1.083 84 N HN 0.329 nan 8.380 nan 0.000 0.476 85 P HA -0.123 nan 4.420 nan 0.000 0.226 85 P C 0.903 178.277 177.300 0.124 0.000 1.153 85 P CA 0.867 64.034 63.100 0.111 0.000 0.777 85 P CB 0.094 31.856 31.700 0.103 0.000 0.794 86 Y N 1.920 122.247 120.300 0.044 0.000 2.206 86 Y HA -0.101 4.428 4.550 -0.034 0.000 0.292 86 Y C 2.495 178.419 175.900 0.039 0.000 1.123 86 Y CA 2.332 60.453 58.100 0.034 0.000 1.142 86 Y CB -0.774 37.702 38.460 0.026 0.000 1.006 86 Y HN 0.005 nan 8.280 nan 0.000 0.518 87 T N -3.611 111.006 114.554 0.105 0.000 3.067 87 T HA 0.203 4.533 4.350 -0.033 0.000 0.257 87 T C 1.730 176.432 174.700 0.003 0.000 1.105 87 T CA 0.632 62.754 62.100 0.037 0.000 1.104 87 T CB -0.525 68.421 68.868 0.131 0.000 0.925 87 T HN 0.595 nan 8.240 nan 0.000 0.498 88 G N 1.563 110.374 108.800 0.019 0.000 2.168 88 G HA2 -0.215 3.725 3.960 -0.033 0.000 0.257 88 G HA3 -0.215 3.725 3.960 -0.033 0.000 0.257 88 G C -0.076 174.828 174.900 0.007 0.000 0.997 88 G CA 0.304 45.405 45.100 0.002 0.000 0.708 88 G HN 0.627 nan 8.290 nan 0.000 0.520 89 K N 0.277 120.706 120.400 0.048 0.000 2.267 89 K HA 0.608 4.908 4.320 -0.033 0.000 0.246 89 K C -2.490 174.125 176.600 0.025 0.000 0.954 89 K CA -2.255 54.052 56.287 0.032 0.000 0.824 89 K CB 2.460 35.016 32.500 0.094 0.000 1.167 89 K HN 0.086 nan 8.250 nan 0.000 0.431 90 P HA 0.357 nan 4.420 nan 0.000 0.277 90 P C -0.881 176.327 177.300 -0.152 0.000 1.240 90 P CA -0.342 62.487 63.100 -0.452 0.000 0.798 90 P CB 0.401 31.350 31.700 -1.253 0.000 0.979 91 F N -0.736 119.095 119.950 -0.199 0.000 2.631 91 F HA 0.563 5.069 4.527 -0.035 0.000 0.308 91 F C -1.451 174.509 175.800 0.267 0.000 1.097 91 F CA -1.614 56.468 58.000 0.136 0.000 0.952 91 F CB 0.797 39.861 39.000 0.106 0.000 1.307 91 F HN -0.009 nan 8.300 nan 0.000 0.450 92 L N 3.216 124.725 121.223 0.476 0.000 2.331 92 L HA 0.391 4.711 4.340 -0.033 0.000 0.278 92 L C 0.676 177.647 176.870 0.168 0.000 1.106 92 L CA -0.558 54.455 54.840 0.288 0.000 0.824 92 L CB 1.248 43.418 42.059 0.185 0.000 1.142 92 L HN 0.930 nan 8.230 nan 0.000 0.443 93 S N 1.872 117.596 115.700 0.040 0.000 2.600 93 S HA 0.097 4.547 4.470 -0.033 0.000 0.265 93 S C 1.025 175.610 174.600 -0.024 0.000 1.325 93 S CA -0.389 57.740 58.200 -0.119 0.000 1.002 93 S CB 0.514 63.549 63.200 -0.274 0.000 0.921 93 S HN 0.425 nan 8.310 nan 0.000 0.554 94 Y N 0.874 121.181 120.300 0.012 0.000 2.207 94 Y HA -0.079 4.462 4.550 -0.014 0.000 0.287 94 Y C 2.813 178.700 175.900 -0.022 0.000 1.156 94 Y CA 1.607 59.697 58.100 -0.016 0.000 1.182 94 Y CB -0.826 37.637 38.460 0.005 0.000 0.979 94 Y HN 0.761 nan 8.280 nan 0.000 0.521 95 R N 0.470 121.064 120.500 0.157 0.000 2.081 95 R HA -0.211 4.109 4.340 -0.033 0.000 0.235 95 R C 2.076 178.424 176.300 0.080 0.000 1.131 95 R CA 1.875 58.036 56.100 0.101 0.000 0.960 95 R CB -0.251 30.106 30.300 0.095 0.000 0.856 95 R HN 0.413 nan 8.270 nan 0.000 0.436 96 Q N 0.245 120.098 119.800 0.088 0.000 2.061 96 Q HA -0.172 4.148 4.340 -0.033 0.000 0.204 96 Q C 2.260 178.283 176.000 0.037 0.000 0.984 96 Q CA 1.881 57.729 55.803 0.075 0.000 0.846 96 Q CB -0.134 28.670 28.738 0.110 0.000 0.902 96 Q HN 0.383 nan 8.270 nan 0.000 0.421 97 L N 0.585 121.817 121.223 0.016 0.000 2.083 97 L HA -0.207 4.113 4.340 -0.033 0.000 0.209 97 L C 1.766 178.601 176.870 -0.059 0.000 1.083 97 L CA 0.845 55.647 54.840 -0.064 0.000 0.752 97 L CB -0.295 41.674 42.059 -0.150 0.000 0.899 97 L HN 0.173 nan 8.230 nan 0.000 0.433 98 D N -0.347 120.044 120.400 -0.014 0.000 2.144 98 D HA -0.202 4.418 4.640 -0.033 0.000 0.200 98 D C 1.752 178.067 176.300 0.025 0.000 0.978 98 D CA 1.216 55.214 54.000 -0.004 0.000 0.833 98 D CB -0.144 40.664 40.800 0.012 0.000 0.961 98 D HN 0.289 nan 8.370 nan 0.000 0.470 99 D N 0.342 120.764 120.400 0.037 0.000 2.097 99 D HA -0.102 4.518 4.640 -0.033 0.000 0.195 99 D C 2.123 178.469 176.300 0.077 0.000 0.989 99 D CA 0.713 54.745 54.000 0.053 0.000 0.827 99 D CB -0.176 40.647 40.800 0.038 0.000 0.966 99 D HN 0.164 nan 8.370 nan 0.000 0.456 100 I N -0.024 120.579 120.570 0.054 0.000 2.252 100 I HA -0.222 3.928 4.170 -0.033 0.000 0.245 100 I C 2.411 178.605 176.117 0.128 0.000 1.102 100 I CA 0.994 62.345 61.300 0.085 0.000 1.385 100 I CB -0.146 37.883 38.000 0.048 0.000 1.064 100 I HN -0.023 nan 8.210 nan 0.000 0.414 101 K N 0.934 121.377 120.400 0.072 0.000 2.009 101 K HA -0.167 4.133 4.320 -0.033 0.000 0.210 101 K C 2.299 178.952 176.600 0.089 0.000 1.049 101 K CA 1.649 57.980 56.287 0.073 0.000 0.929 101 K CB -0.379 32.130 32.500 0.015 0.000 0.714 101 K HN 0.304 nan 8.250 nan 0.000 0.440 102 A N 0.614 123.484 122.820 0.084 0.000 1.908 102 A HA -0.231 4.069 4.320 -0.033 0.000 0.218 102 A C 2.107 179.751 177.584 0.100 0.000 1.181 102 A CA 1.535 53.621 52.037 0.081 0.000 0.627 102 A CB -0.805 18.241 19.000 0.077 0.000 0.818 102 A HN 0.432 nan 8.150 nan 0.000 0.445 103 Y N 0.284 120.600 120.300 0.026 0.000 2.163 103 Y HA -0.011 4.518 4.550 -0.036 0.000 0.288 103 Y C 2.723 178.644 175.900 0.034 0.000 1.136 103 Y CA 1.174 59.290 58.100 0.028 0.000 1.147 103 Y CB -0.522 37.954 38.460 0.027 0.000 0.987 103 Y HN 0.320 nan 8.280 nan 0.000 0.509 104 A N 0.325 123.233 122.820 0.147 0.000 1.865 104 A HA -0.266 4.034 4.320 -0.033 0.000 0.217 104 A C 2.280 179.873 177.584 0.015 0.000 1.191 104 A CA 2.168 54.256 52.037 0.085 0.000 0.623 104 A CB -0.825 18.258 19.000 0.138 0.000 0.826 104 A HN 0.495 nan 8.150 nan 0.000 0.444 105 K N -0.652 119.765 120.400 0.029 0.000 2.032 105 K HA -0.130 4.170 4.320 -0.033 0.000 0.209 105 K C 2.161 178.744 176.600 -0.029 0.000 1.048 105 K CA 1.264 57.560 56.287 0.015 0.000 0.927 105 K CB -0.317 32.200 32.500 0.028 0.000 0.712 105 K HN 0.424 nan 8.250 nan 0.000 0.441 106 A N 0.991 123.768 122.820 -0.072 0.000 2.019 106 A HA -0.128 4.172 4.320 -0.033 0.000 0.219 106 A C 1.567 179.067 177.584 -0.140 0.000 1.164 106 A CA 1.315 53.288 52.037 -0.108 0.000 0.644 106 A CB -0.129 18.786 19.000 -0.143 0.000 0.805 106 A HN 0.197 nan 8.150 nan 0.000 0.449 107 K N -1.337 118.958 120.400 -0.174 0.000 2.404 107 K HA 0.186 4.486 4.320 -0.033 0.000 0.194 107 K C 0.927 177.493 176.600 -0.058 0.000 1.023 107 K CA 0.544 56.744 56.287 -0.145 0.000 1.094 107 K CB 0.064 32.445 32.500 -0.199 0.000 0.841 107 K HN 0.640 nan 8.250 nan 0.000 0.523 108 G N 2.156 110.938 108.800 -0.030 0.000 2.160 108 G HA2 -0.203 3.737 3.960 -0.033 0.000 0.251 108 G HA3 -0.203 3.737 3.960 -0.033 0.000 0.251 108 G C -0.005 174.914 174.900 0.032 0.000 1.008 108 G CA -0.194 44.909 45.100 0.005 0.000 0.724 108 G HN 0.170 nan 8.290 nan 0.000 0.514 109 I N 1.138 121.731 120.570 0.038 0.000 2.307 109 I HA 0.304 4.454 4.170 -0.033 0.000 0.289 109 I C 0.743 176.926 176.117 0.110 0.000 1.021 109 I CA -1.360 59.984 61.300 0.073 0.000 1.224 109 I CB 1.058 39.097 38.000 0.064 0.000 1.376 109 I HN 0.318 nan 8.210 nan 0.000 0.470 110 E N 6.596 126.882 120.200 0.143 0.000 2.414 110 E HA 0.177 4.507 4.350 -0.033 0.000 0.263 110 E C -1.030 175.677 176.600 0.178 0.000 1.000 110 E CA -0.292 56.204 56.400 0.160 0.000 0.914 110 E CB 0.791 30.597 29.700 0.176 0.000 0.948 110 E HN 0.462 nan 8.360 nan 0.000 0.444 111 L N 6.403 127.724 121.223 0.164 0.000 2.264 111 L HA 0.387 4.706 4.340 -0.033 0.000 0.289 111 L C -0.148 176.737 176.870 0.024 0.000 1.044 111 L CA -0.567 54.367 54.840 0.156 0.000 0.807 111 L CB 0.934 43.171 42.059 0.297 0.000 1.192 111 L HN 0.509 nan 8.230 nan 0.000 0.425 112 I N 5.829 126.371 120.570 -0.046 0.000 2.371 112 I HA 0.286 4.436 4.170 -0.033 0.000 0.282 112 I C -2.088 173.826 176.117 -0.339 0.000 1.031 112 I CA -1.917 59.267 61.300 -0.194 0.000 1.180 112 I CB 1.539 39.394 38.000 -0.243 0.000 1.336 112 I HN 0.331 nan 8.210 nan 0.000 0.467 113 P HA 0.096 nan 4.420 nan 0.000 0.275 113 P C -0.795 176.125 177.300 -0.633 0.000 1.228 113 P CA -0.168 62.524 63.100 -0.679 0.000 0.786 113 P CB 1.313 32.358 31.700 -1.091 0.000 0.927 114 E N 2.249 122.155 120.200 -0.490 0.000 2.182 114 E HA 0.339 4.669 4.350 -0.033 0.000 0.258 114 E C -1.409 174.768 176.600 -0.705 0.000 0.879 114 E CA -0.899 55.197 56.400 -0.507 0.000 0.754 114 E CB 0.811 30.340 29.700 -0.286 0.000 1.162 114 E HN 0.240 nan 8.360 nan 0.000 0.419 115 L N 5.398 126.382 121.223 -0.398 0.000 2.297 115 L HA 0.320 4.640 4.340 -0.033 0.000 0.277 115 L C -0.654 176.218 176.870 0.004 0.000 1.040 115 L CA -0.362 54.377 54.840 -0.168 0.000 0.867 115 L CB 0.841 43.035 42.059 0.226 0.000 1.244 115 L HN 0.472 nan 8.230 nan 0.000 0.433 116 D N 2.347 122.698 120.400 -0.082 0.000 2.345 116 D HA 0.551 5.171 4.640 -0.033 0.000 0.247 116 D C -0.495 175.883 176.300 0.130 0.000 1.108 116 D CA 0.528 54.575 54.000 0.079 0.000 0.894 116 D CB 1.179 42.012 40.800 0.055 0.000 1.203 116 D HN 0.596 nan 8.370 nan 0.000 0.430 117 S N 1.975 117.806 115.700 0.218 0.000 2.595 117 S HA 0.416 4.866 4.470 -0.033 0.000 0.270 117 S C -2.673 172.072 174.600 0.241 0.000 1.145 117 S CA -0.865 57.467 58.200 0.220 0.000 0.825 117 S CB 1.992 65.368 63.200 0.294 0.000 1.107 117 S HN 0.225 nan 8.310 nan 0.000 0.461 118 P HA 0.147 nan 4.420 nan 0.000 0.236 118 P C 0.289 177.642 177.300 0.088 0.000 1.177 118 P CA 0.581 63.706 63.100 0.041 0.000 0.773 118 P CB -0.248 31.374 31.700 -0.129 0.000 0.878 119 N N -1.272 117.490 118.700 0.103 0.000 2.593 119 N HA 0.125 4.845 4.740 -0.033 0.000 0.304 119 N C 0.052 175.542 175.510 -0.033 0.000 1.296 119 N CA -0.571 52.507 53.050 0.045 0.000 0.950 119 N CB 0.121 38.614 38.487 0.009 0.000 1.127 119 N HN -0.077 nan 8.380 nan 0.000 0.587 120 H N -0.458 118.444 119.070 -0.280 0.000 2.713 120 H HA -0.146 4.389 4.556 -0.034 0.000 0.311 120 H C -0.344 174.699 175.328 -0.475 0.000 1.175 120 H CA 1.402 57.040 56.048 -0.682 0.000 1.143 120 H CB -1.412 28.176 29.762 -0.291 0.000 1.434 120 H HN 0.551 nan 8.280 nan 0.000 0.418 121 M N -3.835 115.534 119.600 -0.386 0.000 2.821 121 M HA 0.242 4.702 4.480 -0.033 0.000 0.432 121 M C 0.774 176.732 176.300 -0.570 0.000 1.291 121 M CA -0.176 54.889 55.300 -0.391 0.000 0.838 121 M CB 0.358 32.724 32.600 -0.390 0.000 1.505 121 M HN -0.150 nan 8.290 nan 0.000 0.523 122 T N 1.270 115.701 114.554 -0.205 0.000 2.788 122 T HA -0.050 4.280 4.350 -0.033 0.000 0.268 122 T C 2.086 176.826 174.700 0.067 0.000 1.044 122 T CA 2.161 64.269 62.100 0.013 0.000 1.139 122 T CB -0.091 68.950 68.868 0.289 0.000 0.867 122 T HN 0.645 nan 8.240 nan 0.000 0.454 123 A N 1.220 124.091 122.820 0.085 0.000 1.902 123 A HA -0.040 4.260 4.320 -0.033 0.000 0.217 123 A C 2.281 179.941 177.584 0.127 0.000 1.181 123 A CA 1.218 53.346 52.037 0.151 0.000 0.623 123 A CB -0.805 18.322 19.000 0.211 0.000 0.818 123 A HN 0.516 nan 8.150 nan 0.000 0.443 124 I N -1.313 119.291 120.570 0.058 0.000 2.163 124 I HA -0.275 3.874 4.170 -0.033 0.000 0.243 124 I C 2.271 178.490 176.117 0.170 0.000 1.085 124 I CA 1.373 62.694 61.300 0.036 0.000 1.347 124 I CB -0.451 37.563 38.000 0.025 0.000 1.044 124 I HN 0.281 nan 8.210 nan 0.000 0.408 125 F N 1.284 121.292 119.950 0.097 0.000 2.091 125 F HA -0.248 4.259 4.527 -0.034 0.000 0.299 125 F C 2.473 178.310 175.800 0.060 0.000 1.103 125 F CA 1.282 59.317 58.000 0.057 0.000 1.228 125 F CB -1.144 37.892 39.000 0.060 0.000 0.984 125 F HN 0.004 nan 8.300 nan 0.000 0.477 126 K N 0.401 120.971 120.400 0.282 0.000 2.097 126 K HA -0.067 4.233 4.320 -0.033 0.000 0.205 126 K C 2.328 179.027 176.600 0.165 0.000 1.050 126 K CA 0.874 57.288 56.287 0.211 0.000 0.938 126 K CB -1.036 31.586 32.500 0.204 0.000 0.718 126 K HN 0.314 nan 8.250 nan 0.000 0.442 127 L N 0.394 121.695 121.223 0.130 0.000 2.056 127 L HA -0.149 4.171 4.340 -0.033 0.000 0.207 127 L C 2.396 179.290 176.870 0.039 0.000 1.078 127 L CA 0.676 55.553 54.840 0.061 0.000 0.749 127 L CB -0.551 41.509 42.059 0.001 0.000 0.901 127 L HN -0.134 nan 8.230 nan 0.000 0.433 128 V N -0.195 119.771 119.914 0.087 0.000 2.287 128 V HA -0.367 3.732 4.120 -0.033 0.000 0.248 128 V C 2.522 178.645 176.094 0.048 0.000 1.053 128 V CA 2.134 64.481 62.300 0.079 0.000 1.027 128 V CB -0.562 31.326 31.823 0.107 0.000 0.646 128 V HN 0.550 nan 8.190 nan 0.000 0.447 129 Q N 0.149 119.989 119.800 0.067 0.000 2.077 129 Q HA -0.339 3.981 4.340 -0.033 0.000 0.206 129 Q C 2.267 178.261 176.000 -0.010 0.000 0.989 129 Q CA 2.540 58.367 55.803 0.041 0.000 0.853 129 Q CB -0.144 28.634 28.738 0.066 0.000 0.907 129 Q HN 0.536 nan 8.270 nan 0.000 0.418 130 K N 0.500 120.874 120.400 -0.043 0.000 2.026 130 K HA -0.176 4.124 4.320 -0.033 0.000 0.208 130 K C 1.522 178.024 176.600 -0.163 0.000 1.048 130 K CA 2.167 58.342 56.287 -0.185 0.000 0.929 130 K CB -0.442 31.854 32.500 -0.340 0.000 0.713 130 K HN 0.294 nan 8.250 nan 0.000 0.439 131 D N -0.832 119.498 120.400 -0.116 0.000 2.137 131 D HA 0.019 4.639 4.640 -0.033 0.000 0.202 131 D C 1.484 177.717 176.300 -0.112 0.000 0.970 131 D CA 1.060 54.993 54.000 -0.112 0.000 0.837 131 D CB 0.261 41.007 40.800 -0.091 0.000 0.981 131 D HN 0.190 nan 8.370 nan 0.000 0.475 132 R N -0.854 119.576 120.500 -0.116 0.000 2.282 132 R HA 0.409 4.729 4.340 -0.033 0.000 0.195 132 R C 0.653 176.909 176.300 -0.075 0.000 0.909 132 R CA 0.462 56.454 56.100 -0.180 0.000 1.039 132 R CB 1.155 31.197 30.300 -0.429 0.000 1.015 132 R HN 0.151 nan 8.270 nan 0.000 0.513 133 G N 0.375 109.161 108.800 -0.024 0.000 2.619 133 G HA2 -0.232 3.708 3.960 -0.033 0.000 0.686 133 G HA3 -0.232 3.708 3.960 -0.033 0.000 0.686 133 G C 0.397 175.322 174.900 0.041 0.000 1.256 133 G CA -0.376 44.727 45.100 0.006 0.000 0.826 133 G HN 0.080 nan 8.290 nan 0.000 0.619 134 V N -0.987 118.938 119.914 0.019 0.000 2.453 134 V HA 0.010 4.110 4.120 -0.033 0.000 0.247 134 V C 2.451 178.541 176.094 -0.007 0.000 1.048 134 V CA 2.487 64.790 62.300 0.004 0.000 1.049 134 V CB -0.447 31.374 31.823 -0.003 0.000 0.672 134 V HN 0.692 nan 8.190 nan 0.000 0.457 135 K N -0.270 120.135 120.400 0.008 0.000 2.097 135 K HA -0.149 4.151 4.320 -0.033 0.000 0.205 135 K C 2.095 178.685 176.600 -0.018 0.000 1.050 135 K CA 2.053 58.334 56.287 -0.010 0.000 0.938 135 K CB -0.800 31.702 32.500 0.003 0.000 0.718 135 K HN 0.703 nan 8.250 nan 0.000 0.442 136 Y N 2.089 122.344 120.300 -0.074 0.000 2.097 136 Y HA -0.286 4.243 4.550 -0.035 0.000 0.282 136 Y C 2.304 178.119 175.900 -0.141 0.000 1.152 136 Y CA 1.570 59.614 58.100 -0.092 0.000 1.136 136 Y CB -0.517 37.894 38.460 -0.081 0.000 0.975 136 Y HN -0.010 nan 8.280 nan 0.000 0.498 137 L N 0.648 121.843 121.223 -0.047 0.000 2.013 137 L HA -0.271 4.049 4.340 -0.033 0.000 0.212 137 L C 2.119 178.805 176.870 -0.307 0.000 1.073 137 L CA 2.026 56.752 54.840 -0.191 0.000 0.753 137 L CB -1.068 40.930 42.059 -0.102 0.000 0.890 137 L HN 0.307 nan 8.230 nan 0.000 0.432 138 Q N -0.067 119.599 119.800 -0.223 0.000 2.226 138 Q HA -0.088 4.232 4.340 -0.033 0.000 0.204 138 Q C 2.141 178.003 176.000 -0.230 0.000 0.975 138 Q CA 1.418 57.092 55.803 -0.215 0.000 0.866 138 Q CB -0.823 27.832 28.738 -0.139 0.000 0.915 138 Q HN 0.714 nan 8.270 nan 0.000 0.440 139 G N -0.051 108.590 108.800 -0.264 0.000 2.509 139 G HA2 -0.119 3.821 3.960 -0.033 0.000 0.218 139 G HA3 -0.119 3.821 3.960 -0.033 0.000 0.218 139 G C 1.242 175.971 174.900 -0.285 0.000 1.124 139 G CA 0.207 45.151 45.100 -0.260 0.000 0.776 139 G HN 0.198 nan 8.290 nan 0.000 0.547 140 L N -0.197 120.809 121.223 -0.362 0.000 2.416 140 L HA 0.332 4.652 4.340 -0.033 0.000 0.216 140 L C 1.485 178.228 176.870 -0.211 0.000 1.098 140 L CA 0.402 55.061 54.840 -0.301 0.000 0.840 140 L CB -0.146 41.667 42.059 -0.410 0.000 0.981 140 L HN 0.057 nan 8.230 nan 0.000 0.462 141 K N -0.126 120.112 120.400 -0.269 0.000 2.219 141 K HA 0.108 4.407 4.320 -0.033 0.000 0.258 141 K C 0.583 177.103 176.600 -0.133 0.000 1.008 141 K CA -0.137 56.005 56.287 -0.241 0.000 0.928 141 K CB 0.749 33.041 32.500 -0.346 0.000 0.983 141 K HN -0.037 nan 8.250 nan 0.000 0.484 142 S N 0.879 116.531 115.700 -0.081 0.000 2.558 142 S HA -0.023 4.426 4.470 -0.033 0.000 0.288 142 S C 0.989 175.556 174.600 -0.055 0.000 1.318 142 S CA 0.041 58.215 58.200 -0.045 0.000 1.056 142 S CB 0.433 63.629 63.200 -0.007 0.000 0.853 142 S HN 0.507 nan 8.310 nan 0.000 0.505 143 R N 2.385 122.860 120.500 -0.041 0.000 2.236 143 R HA -0.010 4.310 4.340 -0.033 0.000 0.208 143 R C 2.259 178.545 176.300 -0.023 0.000 1.036 143 R CA 1.023 57.099 56.100 -0.039 0.000 1.001 143 R CB -0.065 30.216 30.300 -0.032 0.000 0.896 143 R HN 0.798 nan 8.270 nan 0.000 0.464 144 Q N 0.776 120.570 119.800 -0.009 0.000 2.259 144 Q HA 0.004 4.324 4.340 -0.033 0.000 0.201 144 Q C 0.040 176.045 176.000 0.008 0.000 0.938 144 Q CA 0.632 56.437 55.803 0.004 0.000 0.872 144 Q CB 0.835 29.584 28.738 0.018 0.000 0.971 144 Q HN 0.147 nan 8.270 nan 0.000 0.494 145 V N -0.848 119.073 119.914 0.010 0.000 2.588 145 V HA 0.373 4.473 4.120 -0.033 0.000 0.304 145 V C -0.491 175.608 176.094 0.009 0.000 1.042 145 V CA -0.772 61.540 62.300 0.019 0.000 0.877 145 V CB 1.824 33.672 31.823 0.041 0.000 0.996 145 V HN 0.028 nan 8.190 nan 0.000 0.425 146 D N 2.293 122.697 120.400 0.005 0.000 2.349 146 D HA 0.015 4.635 4.640 -0.033 0.000 0.224 146 D C 0.962 177.291 176.300 0.048 0.000 1.029 146 D CA 1.059 55.050 54.000 -0.014 0.000 0.879 146 D CB 0.317 41.105 40.800 -0.021 0.000 0.906 146 D HN 0.892 nan 8.370 nan 0.000 0.528 147 D N -0.851 119.619 120.400 0.117 0.000 2.462 147 D HA 0.092 4.712 4.640 -0.033 0.000 0.221 147 D C -0.195 176.319 176.300 0.357 0.000 1.173 147 D CA -0.134 54.020 54.000 0.257 0.000 0.831 147 D CB -0.112 40.772 40.800 0.139 0.000 1.001 147 D HN 0.164 nan 8.370 nan 0.000 0.499 148 E N -0.067 120.309 120.200 0.294 0.000 2.340 148 E HA 0.368 4.698 4.350 -0.033 0.000 0.273 148 E C -0.842 175.923 176.600 0.275 0.000 0.891 148 E CA -1.194 55.379 56.400 0.288 0.000 0.757 148 E CB 2.555 32.340 29.700 0.140 0.000 1.231 148 E HN -0.042 nan 8.360 nan 0.000 0.439 149 I N 1.663 122.434 120.570 0.334 0.000 2.892 149 I HA -0.080 4.070 4.170 -0.033 0.000 0.287 149 I C 0.116 176.240 176.117 0.013 0.000 1.205 149 I CA 0.429 61.843 61.300 0.190 0.000 1.409 149 I CB 0.424 38.564 38.000 0.233 0.000 1.367 149 I HN 0.403 nan 8.210 nan 0.000 0.597 150 D N 6.833 127.219 120.400 -0.023 0.000 2.374 150 D HA 0.066 4.686 4.640 -0.033 0.000 0.240 150 D C 1.214 177.466 176.300 -0.080 0.000 1.229 150 D CA -0.057 53.913 54.000 -0.049 0.000 0.895 150 D CB 0.310 41.084 40.800 -0.044 0.000 1.046 150 D HN 0.458 nan 8.370 nan 0.000 0.498 151 I N 1.129 121.591 120.570 -0.179 0.000 3.083 151 I HA -0.086 4.064 4.170 -0.033 0.000 0.273 151 I C 1.465 177.572 176.117 -0.017 0.000 1.297 151 I CA 0.839 61.950 61.300 -0.315 0.000 1.452 151 I CB -0.416 37.241 38.000 -0.571 0.000 1.078 151 I HN 0.236 nan 8.210 nan 0.000 0.484 152 T N -2.285 112.273 114.554 0.007 0.000 3.057 152 T HA 0.078 4.408 4.350 -0.033 0.000 0.254 152 T C 0.913 175.639 174.700 0.044 0.000 1.094 152 T CA -0.181 61.946 62.100 0.045 0.000 1.088 152 T CB -0.388 68.503 68.868 0.038 0.000 0.934 152 T HN 0.305 nan 8.240 nan 0.000 0.497 153 N N 1.346 120.065 118.700 0.032 0.000 2.408 153 N HA 0.478 5.198 4.740 -0.033 0.000 0.257 153 N C 1.281 176.822 175.510 0.051 0.000 1.064 153 N CA 0.258 53.324 53.050 0.026 0.000 0.952 153 N CB 1.413 39.898 38.487 -0.003 0.000 1.093 153 N HN 0.262 nan 8.380 nan 0.000 0.490 154 A N 3.863 126.711 122.820 0.045 0.000 1.948 154 A HA -0.188 4.111 4.320 -0.033 0.000 0.220 154 A C 1.482 179.100 177.584 0.056 0.000 1.177 154 A CA 1.592 53.659 52.037 0.050 0.000 0.636 154 A CB -0.212 18.810 19.000 0.037 0.000 0.815 154 A HN 0.726 nan 8.150 nan 0.000 0.449 155 D N -0.216 120.211 120.400 0.045 0.000 2.144 155 D HA -0.062 4.558 4.640 -0.033 0.000 0.200 155 D C 2.250 178.609 176.300 0.099 0.000 0.978 155 D CA 1.476 55.509 54.000 0.055 0.000 0.833 155 D CB -0.382 40.425 40.800 0.011 0.000 0.961 155 D HN 0.402 nan 8.370 nan 0.000 0.470 156 S N 0.416 116.165 115.700 0.083 0.000 2.368 156 S HA -0.062 4.388 4.470 -0.033 0.000 0.224 156 S C 2.203 176.944 174.600 0.235 0.000 1.029 156 S CA 0.472 58.759 58.200 0.146 0.000 0.988 156 S CB -0.085 63.166 63.200 0.084 0.000 0.838 156 S HN 0.266 nan 8.310 nan 0.000 0.462 157 I N 1.382 122.057 120.570 0.176 0.000 2.202 157 I HA -0.170 3.980 4.170 -0.033 0.000 0.242 157 I C 2.544 178.670 176.117 0.014 0.000 1.091 157 I CA 1.117 62.494 61.300 0.128 0.000 1.368 157 I CB -0.909 37.145 38.000 0.089 0.000 1.058 157 I HN 0.241 nan 8.210 nan 0.000 0.410 158 T N 1.207 115.784 114.554 0.038 0.000 2.684 158 T HA -0.248 4.082 4.350 -0.033 0.000 0.267 158 T C 1.698 176.419 174.700 0.035 0.000 1.036 158 T CA 1.827 63.933 62.100 0.011 0.000 1.148 158 T CB -0.519 68.385 68.868 0.060 0.000 0.863 158 T HN 0.314 nan 8.240 nan 0.000 0.436 159 F N 1.724 121.691 119.950 0.028 0.000 2.069 159 F HA -0.168 4.345 4.527 -0.024 0.000 0.298 159 F C 2.186 178.014 175.800 0.046 0.000 1.113 159 F CA 1.354 59.396 58.000 0.070 0.000 1.214 159 F CB -0.390 38.681 39.000 0.118 0.000 0.978 159 F HN -0.017 nan 8.300 nan 0.000 0.474 160 M N 0.365 119.934 119.600 -0.052 0.000 2.080 160 M HA -0.269 4.191 4.480 -0.033 0.000 0.260 160 M C 2.220 178.345 176.300 -0.292 0.000 1.068 160 M CA 1.777 57.001 55.300 -0.126 0.000 1.109 160 M CB -1.530 31.121 32.600 0.087 0.000 1.342 160 M HN 0.357 nan 8.290 nan 0.000 0.405 161 Q N -0.460 119.109 119.800 -0.385 0.000 2.119 161 Q HA -0.131 4.189 4.340 -0.033 0.000 0.201 161 Q C 2.158 177.954 176.000 -0.340 0.000 0.972 161 Q CA 1.974 57.376 55.803 -0.669 0.000 0.847 161 Q CB -0.188 27.931 28.738 -1.031 0.000 0.903 161 Q HN 0.679 nan 8.270 nan 0.000 0.433 162 S N 0.658 116.213 115.700 -0.242 0.000 2.383 162 S HA -0.175 4.275 4.470 -0.033 0.000 0.229 162 S C 1.893 176.411 174.600 -0.136 0.000 1.030 162 S CA 1.047 59.166 58.200 -0.135 0.000 1.002 162 S CB -0.312 62.820 63.200 -0.114 0.000 0.829 162 S HN 0.299 nan 8.310 nan 0.000 0.467 163 L N 1.079 122.140 121.223 -0.269 0.000 2.072 163 L HA 0.268 4.588 4.340 -0.033 0.000 0.205 163 L C 2.532 179.452 176.870 0.084 0.000 1.079 163 L CA 1.598 56.363 54.840 -0.126 0.000 0.752 163 L CB -0.773 41.139 42.059 -0.244 0.000 0.906 163 L HN 0.327 nan 8.230 nan 0.000 0.436 164 M N -1.300 118.325 119.600 0.042 0.000 2.108 164 M HA -0.236 4.224 4.480 -0.033 0.000 0.261 164 M C 2.257 178.663 176.300 0.177 0.000 1.066 164 M CA 2.000 57.370 55.300 0.117 0.000 1.107 164 M CB -0.506 32.004 32.600 -0.150 0.000 1.356 164 M HN 0.202 nan 8.290 nan 0.000 0.406 165 S N -0.017 115.788 115.700 0.174 0.000 2.370 165 S HA -0.208 4.242 4.470 -0.033 0.000 0.226 165 S C 1.793 176.473 174.600 0.133 0.000 1.033 165 S CA 1.615 59.913 58.200 0.164 0.000 1.011 165 S CB -0.384 62.914 63.200 0.164 0.000 0.852 165 S HN 0.514 nan 8.310 nan 0.000 0.457 166 E N 0.731 121.011 120.200 0.133 0.000 2.051 166 E HA -0.137 4.193 4.350 -0.033 0.000 0.192 166 E C 1.955 178.689 176.600 0.223 0.000 0.991 166 E CA 1.264 57.746 56.400 0.137 0.000 0.799 166 E CB -0.057 29.728 29.700 0.142 0.000 0.748 166 E HN 0.285 nan 8.360 nan 0.000 0.449 167 V N 1.318 121.438 119.914 0.343 0.000 2.343 167 V HA -0.272 3.828 4.120 -0.033 0.000 0.247 167 V C 2.378 178.784 176.094 0.519 0.000 1.051 167 V CA 1.670 64.263 62.300 0.489 0.000 1.036 167 V CB -0.404 31.797 31.823 0.629 0.000 0.654 167 V HN 0.346 nan 8.190 nan 0.000 0.451 168 I N 0.102 120.933 120.570 0.435 0.000 2.163 168 I HA -0.254 3.896 4.170 -0.033 0.000 0.243 168 I C 2.302 178.548 176.117 0.216 0.000 1.085 168 I CA 1.700 63.195 61.300 0.325 0.000 1.347 168 I CB -0.520 37.584 38.000 0.174 0.000 1.044 168 I HN 0.317 nan 8.210 nan 0.000 0.408 169 D N 0.925 121.407 120.400 0.136 0.000 2.117 169 D HA -0.146 4.474 4.640 -0.033 0.000 0.197 169 D C 2.233 178.542 176.300 0.016 0.000 0.987 169 D CA 1.337 55.363 54.000 0.044 0.000 0.829 169 D CB -0.213 40.576 40.800 -0.018 0.000 0.961 169 D HN 0.341 nan 8.370 nan 0.000 0.460 170 I N -0.228 120.369 120.570 0.046 0.000 2.179 170 I HA -0.268 3.882 4.170 -0.033 0.000 0.242 170 I C 1.993 178.010 176.117 -0.167 0.000 1.088 170 I CA 1.031 62.287 61.300 -0.074 0.000 1.357 170 I CB -0.213 37.764 38.000 -0.039 0.000 1.051 170 I HN -0.084 nan 8.210 nan 0.000 0.409 171 F N 0.598 120.573 119.950 0.042 0.000 2.367 171 F HA 0.134 4.631 4.527 -0.050 0.000 0.298 171 F C 1.997 177.820 175.800 0.038 0.000 1.094 171 F CA 0.757 58.782 58.000 0.042 0.000 1.409 171 F CB -0.923 38.111 39.000 0.055 0.000 1.064 171 F HN 0.188 nan 8.300 nan 0.000 0.528 172 G N 1.485 110.388 108.800 0.172 0.000 2.627 172 G HA2 -0.470 3.470 3.960 -0.033 0.000 0.312 172 G HA3 -0.470 3.470 3.960 -0.033 0.000 0.312 172 G C 0.647 175.607 174.900 0.101 0.000 1.299 172 G CA 0.806 45.963 45.100 0.094 0.000 0.989 172 G HN 0.431 nan 8.290 nan 0.000 0.547 173 D N 0.422 120.859 120.400 0.062 0.000 2.371 173 D HA 0.016 4.636 4.640 -0.033 0.000 0.234 173 D C 2.086 178.430 176.300 0.073 0.000 1.049 173 D CA 1.782 55.814 54.000 0.053 0.000 0.907 173 D CB -0.899 39.918 40.800 0.028 0.000 0.891 173 D HN 0.864 nan 8.370 nan 0.000 0.531 174 T N -3.705 110.914 114.554 0.108 0.000 3.118 174 T HA 0.027 4.356 4.350 -0.033 0.000 0.260 174 T C 0.759 175.545 174.700 0.144 0.000 1.139 174 T CA -0.032 62.146 62.100 0.130 0.000 1.085 174 T CB -0.172 68.797 68.868 0.167 0.000 0.934 174 T HN 0.089 nan 8.240 nan 0.000 0.518 175 S N 0.021 115.802 115.700 0.135 0.000 2.561 175 S HA 0.489 4.939 4.470 -0.033 0.000 0.303 175 S C -0.152 174.487 174.600 0.064 0.000 1.110 175 S CA -0.734 57.534 58.200 0.114 0.000 1.034 175 S CB 1.776 65.050 63.200 0.124 0.000 1.010 175 S HN 0.211 nan 8.310 nan 0.000 0.482 176 Q N 2.247 122.075 119.800 0.047 0.000 2.247 176 Q HA 0.353 4.673 4.340 -0.033 0.000 0.211 176 Q C -0.848 174.930 176.000 -0.371 0.000 0.861 176 Q CA 0.405 56.135 55.803 -0.122 0.000 0.949 176 Q CB 0.666 29.321 28.738 -0.139 0.000 1.115 176 Q HN 0.773 nan 8.270 nan 0.000 0.507 177 H N -1.352 117.694 119.070 -0.040 0.000 2.851 177 H HA 0.513 5.051 4.556 -0.030 0.000 0.372 177 H C -1.795 173.522 175.328 -0.018 0.000 1.158 177 H CA -0.850 55.160 56.048 -0.064 0.000 1.159 177 H CB 1.601 31.265 29.762 -0.163 0.000 1.757 177 H HN 0.026 nan 8.280 nan 0.000 0.546 178 F N 2.078 121.996 119.950 -0.053 0.000 2.529 178 F HA 0.300 4.801 4.527 -0.042 0.000 0.320 178 F C -0.835 174.896 175.800 -0.115 0.000 1.118 178 F CA -0.648 57.304 58.000 -0.080 0.000 0.915 178 F CB 1.214 40.185 39.000 -0.049 0.000 1.161 178 F HN 0.532 nan 8.300 nan 0.000 0.445 179 H N 7.810 126.708 119.070 -0.287 0.000 2.594 179 H HA 0.282 4.816 4.556 -0.036 0.000 0.304 179 H C 0.684 175.963 175.328 -0.081 0.000 1.068 179 H CA -0.140 55.734 56.048 -0.289 0.000 1.308 179 H CB 1.369 30.763 29.762 -0.613 0.000 1.409 179 H HN 0.881 nan 8.280 nan 0.000 0.460 180 I N 1.891 122.541 120.570 0.133 0.000 3.812 180 I HA 0.272 4.422 4.170 -0.033 0.000 0.320 180 I C 1.118 177.408 176.117 0.289 0.000 1.276 180 I CA 0.236 61.675 61.300 0.232 0.000 1.164 180 I CB 0.035 38.095 38.000 0.101 0.000 1.009 180 I HN 0.730 nan 8.210 nan 0.000 0.431 181 G N 2.305 111.366 108.800 0.436 0.000 2.543 181 G HA2 -0.189 3.751 3.960 -0.033 0.000 0.286 181 G HA3 -0.189 3.751 3.960 -0.033 0.000 0.286 181 G C 0.876 176.154 174.900 0.631 0.000 1.153 181 G CA 0.458 45.894 45.100 0.560 0.000 0.968 181 G HN 1.615 nan 8.290 nan 0.000 0.544 182 G N -0.418 108.717 108.800 0.558 0.000 2.142 182 G HA2 0.172 4.112 3.960 -0.033 0.000 0.225 182 G HA3 0.172 4.112 3.960 -0.033 0.000 0.225 182 G C -0.052 175.182 174.900 0.558 0.000 1.015 182 G CA 1.235 46.613 45.100 0.463 0.000 0.716 182 G HN 2.121 nan 8.290 nan 0.000 0.508 183 D N 0.069 120.774 120.400 0.509 0.000 2.163 183 D HA 0.457 5.077 4.640 -0.033 0.000 0.248 183 D C 0.555 176.991 176.300 0.226 0.000 1.035 183 D CA -0.382 53.780 54.000 0.271 0.000 0.872 183 D CB 0.694 41.304 40.800 -0.316 0.000 1.183 183 D HN 0.466 nan 8.370 nan 0.000 0.445 184 E N -0.157 120.062 120.200 0.031 0.000 2.252 184 E HA -0.215 4.114 4.350 -0.033 0.000 0.218 184 E C -0.794 175.445 176.600 -0.601 0.000 1.253 184 E CA 0.259 56.398 56.400 -0.436 0.000 0.705 184 E CB -1.799 27.791 29.700 -0.183 0.000 1.172 184 E HN 0.520 nan 8.360 nan 0.000 0.369 185 F N -2.270 117.417 119.950 -0.439 0.000 2.556 185 F HA 0.685 5.194 4.527 -0.031 0.000 0.327 185 F C 1.330 176.996 175.800 -0.224 0.000 1.059 185 F CA -0.578 57.241 58.000 -0.303 0.000 0.953 185 F CB 1.300 40.179 39.000 -0.201 0.000 1.227 185 F HN -0.005 nan 8.300 nan 0.000 0.478 186 G N 1.085 109.866 108.800 -0.031 0.000 2.225 186 G HA2 -0.358 3.582 3.960 -0.033 0.000 0.267 186 G HA3 -0.358 3.582 3.960 -0.033 0.000 0.267 186 G C 0.486 175.416 174.900 0.050 0.000 1.024 186 G CA 0.683 45.793 45.100 0.017 0.000 0.784 186 G HN 0.928 nan 8.290 nan 0.000 0.507 187 Y N -0.554 119.689 120.300 -0.096 0.000 2.293 187 Y HA -0.043 4.487 4.550 -0.032 0.000 0.291 187 Y C 3.092 178.957 175.900 -0.058 0.000 1.137 187 Y CA 1.271 59.314 58.100 -0.096 0.000 1.202 187 Y CB 0.078 38.493 38.460 -0.075 0.000 0.990 187 Y HN 0.565 nan 8.280 nan 0.000 0.537 188 S N 0.094 115.867 115.700 0.122 0.000 2.556 188 S HA 0.291 4.740 4.470 -0.033 0.000 0.216 188 S C 0.485 175.114 174.600 0.048 0.000 0.970 188 S CA 0.350 58.587 58.200 0.063 0.000 0.912 188 S CB -0.456 62.775 63.200 0.051 0.000 0.790 188 S HN 0.092 nan 8.310 nan 0.000 0.504 189 V N -2.160 117.789 119.914 0.058 0.000 3.141 189 V HA 0.829 4.929 4.120 -0.033 0.000 0.312 189 V C -1.746 174.386 176.094 0.063 0.000 1.157 189 V CA -1.288 61.046 62.300 0.057 0.000 1.041 189 V CB 1.570 33.432 31.823 0.065 0.000 1.071 189 V HN 0.007 nan 8.190 nan 0.000 0.441 190 E N 1.625 121.869 120.200 0.074 0.000 2.046 190 E HA 0.585 4.915 4.350 -0.033 0.000 0.279 190 E C 0.377 177.056 176.600 0.131 0.000 0.989 190 E CA 0.518 56.975 56.400 0.096 0.000 0.798 190 E CB 1.412 31.172 29.700 0.100 0.000 1.086 190 E HN 0.949 nan 8.360 nan 0.000 0.399 191 S N 1.439 117.234 115.700 0.158 0.000 2.817 191 S HA 0.047 4.497 4.470 -0.033 0.000 0.262 191 S C 1.174 175.942 174.600 0.279 0.000 1.051 191 S CA -0.359 57.968 58.200 0.213 0.000 1.185 191 S CB -0.054 63.282 63.200 0.227 0.000 1.152 191 S HN 0.332 nan 8.310 nan 0.000 0.653 192 N N 2.311 121.143 118.700 0.219 0.000 2.120 192 N HA -0.132 4.588 4.740 -0.033 0.000 0.188 192 N C 1.741 177.363 175.510 0.188 0.000 1.024 192 N CA 1.978 55.158 53.050 0.216 0.000 0.852 192 N CB -0.372 38.138 38.487 0.037 0.000 1.003 192 N HN 0.524 nan 8.380 nan 0.000 0.424 193 H N 0.097 119.303 119.070 0.228 0.000 2.353 193 H HA -0.045 4.490 4.556 -0.034 0.000 0.300 193 H C 1.389 176.830 175.328 0.188 0.000 1.090 193 H CA 1.217 57.378 56.048 0.188 0.000 1.327 193 H CB -0.033 29.810 29.762 0.135 0.000 1.383 193 H HN 0.395 nan 8.280 nan 0.000 0.508 194 E N 0.474 120.852 120.200 0.297 0.000 2.268 194 E HA -0.118 4.212 4.350 -0.033 0.000 0.195 194 E C 2.037 178.777 176.600 0.235 0.000 0.995 194 E CA 0.143 56.677 56.400 0.223 0.000 0.836 194 E CB -0.405 29.400 29.700 0.175 0.000 0.763 194 E HN 0.349 nan 8.360 nan 0.000 0.491 195 F N 1.715 121.750 119.950 0.141 0.000 2.134 195 F HA -0.200 4.307 4.527 -0.033 0.000 0.299 195 F C 1.940 177.835 175.800 0.160 0.000 1.097 195 F CA 0.832 58.902 58.000 0.117 0.000 1.264 195 F CB -0.069 38.990 39.000 0.098 0.000 1.001 195 F HN -0.101 nan 8.300 nan 0.000 0.479 196 I N 0.341 120.938 120.570 0.044 0.000 2.163 196 I HA -0.306 3.844 4.170 -0.033 0.000 0.243 196 I C 2.363 178.440 176.117 -0.067 0.000 1.085 196 I CA 1.878 63.156 61.300 -0.036 0.000 1.347 196 I CB -2.025 36.038 38.000 0.104 0.000 1.044 196 I HN 0.151 nan 8.210 nan 0.000 0.408 197 T N 0.283 114.856 114.554 0.031 0.000 2.708 197 T HA -0.243 4.087 4.350 -0.033 0.000 0.266 197 T C 1.877 176.586 174.700 0.015 0.000 1.037 197 T CA 1.673 63.802 62.100 0.049 0.000 1.146 197 T CB -0.588 68.337 68.868 0.095 0.000 0.865 197 T HN 0.330 nan 8.240 nan 0.000 0.435 198 Y N 2.068 122.286 120.300 -0.137 0.000 2.114 198 Y HA 0.006 4.538 4.550 -0.030 0.000 0.284 198 Y C 2.562 178.307 175.900 -0.258 0.000 1.143 198 Y CA 0.997 59.002 58.100 -0.159 0.000 1.135 198 Y CB -0.823 37.561 38.460 -0.127 0.000 0.980 198 Y HN 0.164 nan 8.280 nan 0.000 0.499 199 A N 0.469 122.989 122.820 -0.500 0.000 1.930 199 A HA -0.196 4.104 4.320 -0.033 0.000 0.217 199 A C 2.054 179.417 177.584 -0.369 0.000 1.175 199 A CA 1.796 53.489 52.037 -0.573 0.000 0.627 199 A CB -0.795 17.730 19.000 -0.791 0.000 0.815 199 A HN 0.582 nan 8.150 nan 0.000 0.443 200 N N 0.096 118.645 118.700 -0.252 0.000 2.120 200 N HA -0.128 4.592 4.740 -0.033 0.000 0.188 200 N C 1.615 177.068 175.510 -0.095 0.000 1.024 200 N CA 1.542 54.495 53.050 -0.161 0.000 0.852 200 N CB -0.328 38.175 38.487 0.026 0.000 1.003 200 N HN 0.560 nan 8.380 nan 0.000 0.424 201 K N 0.025 120.379 120.400 -0.077 0.000 2.097 201 K HA -0.059 4.241 4.320 -0.033 0.000 0.206 201 K C 1.724 178.270 176.600 -0.091 0.000 1.049 201 K CA 0.686 56.957 56.287 -0.026 0.000 0.933 201 K CB -0.085 32.377 32.500 -0.063 0.000 0.717 201 K HN 0.004 nan 8.250 nan 0.000 0.442 202 L N 0.947 122.009 121.223 -0.268 0.000 2.056 202 L HA -0.181 4.139 4.340 -0.033 0.000 0.207 202 L C 2.538 179.319 176.870 -0.150 0.000 1.078 202 L CA 1.857 56.533 54.840 -0.272 0.000 0.749 202 L CB -1.052 40.745 42.059 -0.436 0.000 0.901 202 L HN 0.220 nan 8.230 nan 0.000 0.433 203 S N -1.651 113.905 115.700 -0.240 0.000 2.368 203 S HA -0.231 4.219 4.470 -0.033 0.000 0.225 203 S C 2.099 176.537 174.600 -0.270 0.000 1.030 203 S CA 1.124 59.145 58.200 -0.298 0.000 0.999 203 S CB -0.919 62.012 63.200 -0.448 0.000 0.844 203 S HN 0.386 nan 8.310 nan 0.000 0.459 204 Y N 0.724 121.001 120.300 -0.039 0.000 2.373 204 Y HA 0.174 4.702 4.550 -0.037 0.000 0.293 204 Y C 2.107 178.001 175.900 -0.011 0.000 1.129 204 Y CA 0.046 58.127 58.100 -0.032 0.000 1.226 204 Y CB -0.871 37.573 38.460 -0.026 0.000 1.000 204 Y HN 0.409 nan 8.280 nan 0.000 0.549 205 F N 0.086 120.025 119.950 -0.019 0.000 2.102 205 F HA -0.189 4.327 4.527 -0.017 0.000 0.298 205 F C 1.842 177.569 175.800 -0.123 0.000 1.105 205 F CA 1.487 59.440 58.000 -0.079 0.000 1.239 205 F CB -0.542 38.382 39.000 -0.127 0.000 0.991 205 F HN -0.073 nan 8.300 nan 0.000 0.474 206 L N 0.334 121.507 121.223 -0.083 0.000 2.046 206 L HA -0.223 4.097 4.340 -0.033 0.000 0.208 206 L C 2.573 179.319 176.870 -0.206 0.000 1.077 206 L CA 1.929 56.636 54.840 -0.222 0.000 0.747 206 L CB -0.926 41.034 42.059 -0.166 0.000 0.896 206 L HN 0.277 nan 8.230 nan 0.000 0.432 207 E N 0.728 120.849 120.200 -0.130 0.000 2.070 207 E HA -0.322 4.008 4.350 -0.033 0.000 0.197 207 E C 2.230 178.764 176.600 -0.109 0.000 1.004 207 E CA 1.653 58.000 56.400 -0.088 0.000 0.805 207 E CB 0.001 29.704 29.700 0.005 0.000 0.744 207 E HN 0.303 nan 8.360 nan 0.000 0.451 208 K N 0.155 120.473 120.400 -0.137 0.000 2.148 208 K HA -0.109 4.191 4.320 -0.033 0.000 0.204 208 K C 1.622 178.094 176.600 -0.215 0.000 1.050 208 K CA 0.936 57.127 56.287 -0.160 0.000 0.942 208 K CB 0.165 32.566 32.500 -0.164 0.000 0.724 208 K HN -0.045 nan 8.250 nan 0.000 0.446 209 K N -0.370 119.846 120.400 -0.307 0.000 2.525 209 K HA 0.003 4.302 4.320 -0.033 0.000 0.192 209 K C 0.832 177.329 176.600 -0.171 0.000 1.029 209 K CA 0.884 57.007 56.287 -0.274 0.000 1.029 209 K CB 0.339 32.618 32.500 -0.369 0.000 0.814 209 K HN 0.465 nan 8.250 nan 0.000 0.503 210 G N 1.414 110.127 108.800 -0.145 0.000 2.137 210 G HA2 -0.250 3.690 3.960 -0.033 0.000 0.237 210 G HA3 -0.250 3.690 3.960 -0.033 0.000 0.237 210 G C -0.139 174.690 174.900 -0.118 0.000 1.002 210 G CA -0.043 44.989 45.100 -0.112 0.000 0.702 210 G HN 0.233 nan 8.290 nan 0.000 0.515 211 L N -0.362 120.781 121.223 -0.134 0.000 2.346 211 L HA 0.579 4.899 4.340 -0.033 0.000 0.274 211 L C 0.595 177.375 176.870 -0.150 0.000 1.007 211 L CA -1.124 53.635 54.840 -0.134 0.000 0.818 211 L CB 1.739 43.751 42.059 -0.077 0.000 1.284 211 L HN 0.011 nan 8.230 nan 0.000 0.424 212 K N 0.724 120.997 120.400 -0.211 0.000 2.126 212 K HA 0.437 4.737 4.320 -0.033 0.000 0.257 212 K C -0.495 176.062 176.600 -0.070 0.000 1.007 212 K CA -0.431 55.754 56.287 -0.169 0.000 0.928 212 K CB 0.960 33.310 32.500 -0.249 0.000 1.013 212 K HN 0.457 nan 8.250 nan 0.000 0.473 213 T N 2.425 116.945 114.554 -0.057 0.000 2.794 213 T HA 0.335 4.665 4.350 -0.033 0.000 0.280 213 T C -0.285 174.351 174.700 -0.107 0.000 0.987 213 T CA -0.854 61.207 62.100 -0.066 0.000 0.993 213 T CB 0.805 69.602 68.868 -0.119 0.000 0.939 213 T HN 0.288 nan 8.240 nan 0.000 0.449 214 R N 2.589 122.947 120.500 -0.236 0.000 2.664 214 R HA 0.718 5.038 4.340 -0.033 0.000 0.286 214 R C -0.731 175.038 176.300 -0.885 0.000 0.967 214 R CA -0.748 55.035 56.100 -0.528 0.000 0.933 214 R CB 2.273 32.199 30.300 -0.624 0.000 1.146 214 R HN 0.604 nan 8.270 nan 0.000 0.468 215 M N 1.478 120.591 119.600 -0.812 0.000 2.413 215 M HA 0.287 4.747 4.480 -0.033 0.000 0.287 215 M C -1.576 174.582 176.300 -0.237 0.000 1.186 215 M CA -0.632 54.345 55.300 -0.537 0.000 0.927 215 M CB 2.028 34.559 32.600 -0.115 0.000 1.715 215 M HN 0.524 nan 8.290 nan 0.000 0.478 216 W N 3.467 124.877 121.300 0.183 0.000 2.137 216 W HA 0.142 4.784 4.660 -0.030 0.000 0.344 216 W C 1.614 178.253 176.519 0.199 0.000 1.286 216 W CA -0.282 57.219 57.345 0.261 0.000 1.240 216 W CB 0.240 29.897 29.460 0.328 0.000 1.141 216 W HN 0.670 nan 8.180 nan 0.000 0.579 217 N N 0.550 119.488 118.700 0.396 0.000 2.521 217 N HA -0.143 4.577 4.740 -0.033 0.000 0.188 217 N C 0.395 175.952 175.510 0.079 0.000 1.146 217 N CA 1.039 54.127 53.050 0.062 0.000 0.893 217 N CB -0.277 37.927 38.487 -0.472 0.000 0.975 217 N HN 0.442 nan 8.380 nan 0.000 0.451 218 D N 1.256 121.795 120.400 0.231 0.000 2.149 218 D HA -0.085 4.535 4.640 -0.033 0.000 0.198 218 D C 1.818 178.170 176.300 0.087 0.000 0.990 218 D CA 1.567 55.651 54.000 0.139 0.000 0.839 218 D CB -0.565 40.362 40.800 0.212 0.000 0.948 218 D HN 0.543 nan 8.370 nan 0.000 0.460 219 G N -0.461 108.478 108.800 0.231 0.000 3.088 219 G HA2 0.151 4.090 3.960 -0.033 0.000 0.212 219 G HA3 0.151 4.090 3.960 -0.033 0.000 0.212 219 G C 0.142 175.228 174.900 0.309 0.000 1.173 219 G CA -0.272 45.000 45.100 0.287 0.000 0.779 219 G HN 0.181 nan 8.290 nan 0.000 0.540 220 L N 2.318 123.655 121.223 0.191 0.000 2.282 220 L HA 0.481 4.801 4.340 -0.033 0.000 0.287 220 L C 0.088 176.984 176.870 0.044 0.000 1.075 220 L CA -0.546 54.373 54.840 0.131 0.000 0.839 220 L CB 0.633 42.706 42.059 0.022 0.000 1.219 220 L HN 0.199 nan 8.230 nan 0.000 0.434 221 I N -0.928 119.703 120.570 0.102 0.000 2.797 221 I HA 0.412 4.562 4.170 -0.033 0.000 0.307 221 I C 0.764 176.945 176.117 0.107 0.000 1.033 221 I CA -0.970 60.363 61.300 0.056 0.000 1.071 221 I CB 1.976 40.015 38.000 0.064 0.000 1.255 221 I HN 0.357 nan 8.210 nan 0.000 0.445 222 K N 1.718 122.156 120.400 0.063 0.000 2.103 222 K HA -0.111 4.189 4.320 -0.033 0.000 0.207 222 K C 1.414 178.198 176.600 0.307 0.000 1.048 222 K CA 1.699 58.092 56.287 0.176 0.000 0.930 222 K CB -0.295 32.269 32.500 0.107 0.000 0.716 222 K HN 0.610 nan 8.250 nan 0.000 0.444 223 N N 0.041 118.863 118.700 0.203 0.000 2.289 223 N HA -0.109 4.611 4.740 -0.033 0.000 0.184 223 N C 1.554 177.190 175.510 0.209 0.000 1.016 223 N CA 1.803 54.965 53.050 0.187 0.000 0.872 223 N CB 0.030 38.604 38.487 0.145 0.000 0.973 223 N HN 0.417 nan 8.380 nan 0.000 0.433 224 T N -3.915 110.781 114.554 0.237 0.000 3.046 224 T HA 0.087 4.417 4.350 -0.033 0.000 0.270 224 T C 1.525 176.369 174.700 0.240 0.000 0.920 224 T CA -0.475 61.747 62.100 0.203 0.000 0.874 224 T CB -0.840 68.101 68.868 0.121 0.000 1.214 224 T HN 0.200 nan 8.240 nan 0.000 0.536 225 F N 2.633 122.645 119.950 0.103 0.000 2.269 225 F HA 0.229 4.736 4.527 -0.034 0.000 0.301 225 F C 1.695 177.594 175.800 0.165 0.000 1.082 225 F CA 0.802 58.866 58.000 0.106 0.000 1.360 225 F CB -0.623 38.403 39.000 0.044 0.000 1.041 225 F HN 0.125 nan 8.300 nan 0.000 0.512 226 E N 0.473 120.333 120.200 -0.567 0.000 2.472 226 E HA -0.156 4.174 4.350 -0.033 0.000 0.200 226 E C 1.739 178.270 176.600 -0.115 0.000 1.046 226 E CA 0.786 56.907 56.400 -0.465 0.000 0.871 226 E CB -0.265 29.183 29.700 -0.420 0.000 0.806 226 E HN 0.695 nan 8.360 nan 0.000 0.533 227 Q N 0.049 119.846 119.800 -0.005 0.000 2.425 227 Q HA 0.059 4.379 4.340 -0.033 0.000 0.204 227 Q C 0.427 176.477 176.000 0.083 0.000 0.933 227 Q CA 0.120 55.954 55.803 0.053 0.000 0.939 227 Q CB 0.583 29.374 28.738 0.088 0.000 1.044 227 Q HN 0.187 nan 8.270 nan 0.000 0.513 228 I N 2.288 122.930 120.570 0.120 0.000 2.575 228 I HA -0.028 4.121 4.170 -0.033 0.000 0.285 228 I C 0.560 176.760 176.117 0.139 0.000 1.085 228 I CA -0.341 61.046 61.300 0.146 0.000 1.403 228 I CB 0.486 38.629 38.000 0.238 0.000 1.409 228 I HN 0.178 nan 8.210 nan 0.000 0.557 229 N N 9.695 128.426 118.700 0.052 0.000 2.315 229 N HA -0.055 4.665 4.740 -0.033 0.000 0.270 229 N C -1.662 173.851 175.510 0.004 0.000 1.329 229 N CA -0.835 52.204 53.050 -0.019 0.000 0.860 229 N CB 0.703 39.016 38.487 -0.290 0.000 1.095 229 N HN 0.313 nan 8.380 nan 0.000 0.487 230 P HA -0.034 nan 4.420 nan 0.000 0.237 230 P C 0.020 177.125 177.300 -0.325 0.000 1.178 230 P CA 0.948 63.803 63.100 -0.407 0.000 0.766 230 P CB 0.154 31.593 31.700 -0.435 0.000 0.876 231 N N -0.422 118.193 118.700 -0.142 0.000 2.467 231 N HA 0.076 4.796 4.740 -0.033 0.000 0.184 231 N C 0.662 176.153 175.510 -0.031 0.000 1.106 231 N CA -0.210 52.784 53.050 -0.093 0.000 0.892 231 N CB -0.185 38.252 38.487 -0.083 0.000 0.969 231 N HN 0.180 nan 8.380 nan 0.000 0.454 232 I N 1.843 122.425 120.570 0.019 0.000 2.648 232 I HA -0.035 4.114 4.170 -0.033 0.000 0.284 232 I C 0.171 176.371 176.117 0.139 0.000 1.153 232 I CA 0.400 61.724 61.300 0.041 0.000 1.426 232 I CB 0.565 38.590 38.000 0.043 0.000 1.381 232 I HN 0.049 nan 8.210 nan 0.000 0.571 233 E N 6.378 126.604 120.200 0.043 0.000 2.175 233 E HA 0.415 4.745 4.350 -0.033 0.000 0.278 233 E C -0.928 175.659 176.600 -0.021 0.000 0.969 233 E CA -0.811 55.619 56.400 0.050 0.000 0.796 233 E CB 1.816 31.521 29.700 0.008 0.000 1.104 233 E HN 0.292 nan 8.360 nan 0.000 0.395 234 I N 2.552 123.152 120.570 0.050 0.000 2.336 234 I HA 0.104 4.254 4.170 -0.033 0.000 0.292 234 I C 0.644 176.783 176.117 0.038 0.000 0.991 234 I CA -0.797 60.521 61.300 0.031 0.000 1.227 234 I CB 0.865 38.919 38.000 0.090 0.000 1.366 234 I HN 0.434 nan 8.210 nan 0.000 0.466 235 T N 3.512 118.020 114.554 -0.077 0.000 2.891 235 T HA 0.308 4.638 4.350 -0.033 0.000 0.315 235 T C -0.585 174.259 174.700 0.240 0.000 1.054 235 T CA -0.473 61.520 62.100 -0.178 0.000 0.958 235 T CB -0.258 68.037 68.868 -0.955 0.000 1.008 235 T HN 0.374 nan 8.240 nan 0.000 0.521 236 Y N 5.783 126.276 120.300 0.322 0.000 2.535 236 Y HA 0.341 4.870 4.550 -0.034 0.000 0.349 236 Y C 0.907 177.142 175.900 0.557 0.000 0.992 236 Y CA -1.011 57.321 58.100 0.387 0.000 1.248 236 Y CB 0.461 39.048 38.460 0.211 0.000 1.124 236 Y HN 0.837 nan 8.280 nan 0.000 0.520 237 W N 2.606 124.118 121.300 0.354 0.000 2.735 237 W HA 0.364 5.004 4.660 -0.033 0.000 0.264 237 W C -0.838 175.802 176.519 0.202 0.000 1.233 237 W CA 0.307 57.866 57.345 0.357 0.000 1.408 237 W CB 0.076 29.742 29.460 0.343 0.000 1.038 237 W HN 0.467 nan 8.180 nan 0.000 0.603 238 S N -0.987 114.370 115.700 -0.572 0.000 2.542 238 S HA 0.229 4.679 4.470 -0.033 0.000 0.276 238 S C -0.392 174.049 174.600 -0.265 0.000 1.148 238 S CA -0.618 57.291 58.200 -0.484 0.000 0.886 238 S CB 0.628 63.178 63.200 -1.083 0.000 1.109 238 S HN 0.166 nan 8.310 nan 0.000 0.458 239 Y N 1.996 122.315 120.300 0.033 0.000 2.333 239 Y HA -0.123 4.407 4.550 -0.033 0.000 0.290 239 Y C 1.187 177.018 175.900 -0.115 0.000 1.144 239 Y CA 1.801 59.977 58.100 0.127 0.000 1.228 239 Y CB 0.394 38.980 38.460 0.208 0.000 0.985 239 Y HN 0.832 nan 8.280 nan 0.000 0.542 240 D N -2.675 117.659 120.400 -0.109 0.000 2.594 240 D HA 0.169 4.789 4.640 -0.033 0.000 0.256 240 D C 0.982 177.131 176.300 -0.251 0.000 1.393 240 D CA 0.446 54.331 54.000 -0.193 0.000 0.797 240 D CB 0.140 40.825 40.800 -0.192 0.000 1.110 240 D HN 0.201 nan 8.370 nan 0.000 0.495 241 G N 1.141 109.676 108.800 -0.441 0.000 2.153 241 G HA2 -0.330 3.610 3.960 -0.033 0.000 0.252 241 G HA3 -0.330 3.610 3.960 -0.033 0.000 0.252 241 G C 0.150 174.952 174.900 -0.163 0.000 0.994 241 G CA 0.100 44.978 45.100 -0.371 0.000 0.698 241 G HN 0.316 nan 8.290 nan 0.000 0.521 242 D N -0.879 119.383 120.400 -0.230 0.000 2.751 242 D HA -0.155 4.465 4.640 -0.033 0.000 0.233 242 D C 0.731 177.012 176.300 -0.032 0.000 1.149 242 D CA 1.953 55.910 54.000 -0.072 0.000 0.682 242 D CB -1.646 39.188 40.800 0.056 0.000 1.068 242 D HN 0.895 nan 8.370 nan 0.000 0.429 243 T N 0.289 114.796 114.554 -0.079 0.000 2.930 243 T HA 0.080 4.410 4.350 -0.033 0.000 0.306 243 T C 1.577 176.236 174.700 -0.068 0.000 1.045 243 T CA 0.030 62.080 62.100 -0.082 0.000 1.134 243 T CB 0.877 69.659 68.868 -0.145 0.000 0.961 243 T HN 0.139 nan 8.240 nan 0.000 0.545 244 Q N 2.828 122.597 119.800 -0.052 0.000 2.424 244 Q HA 0.049 4.369 4.340 -0.033 0.000 0.204 244 Q C 0.277 176.245 176.000 -0.054 0.000 0.933 244 Q CA 0.248 56.026 55.803 -0.042 0.000 0.929 244 Q CB -0.044 28.679 28.738 -0.025 0.000 1.037 244 Q HN 0.639 nan 8.270 nan 0.000 0.511 245 D N 1.839 122.197 120.400 -0.070 0.000 2.352 245 D HA 0.096 4.716 4.640 -0.033 0.000 0.245 245 D C 0.282 176.531 176.300 -0.084 0.000 1.224 245 D CA -0.051 53.904 54.000 -0.075 0.000 0.879 245 D CB 0.937 41.685 40.800 -0.087 0.000 1.057 245 D HN 0.031 nan 8.370 nan 0.000 0.491 246 K N 2.546 122.903 120.400 -0.073 0.000 2.211 246 K HA -0.095 4.205 4.320 -0.033 0.000 0.203 246 K C 1.446 177.995 176.600 -0.084 0.000 1.050 246 K CA 0.825 57.066 56.287 -0.077 0.000 0.945 246 K CB 0.234 32.696 32.500 -0.064 0.000 0.732 246 K HN 0.473 nan 8.250 nan 0.000 0.451 247 N N 0.811 119.464 118.700 -0.078 0.000 2.171 247 N HA -0.163 4.557 4.740 -0.033 0.000 0.184 247 N C 1.846 177.298 175.510 -0.097 0.000 1.021 247 N CA 0.643 53.646 53.050 -0.078 0.000 0.854 247 N CB 0.086 38.534 38.487 -0.066 0.000 0.994 247 N HN 0.231 nan 8.380 nan 0.000 0.426 248 E N 1.128 121.262 120.200 -0.110 0.000 2.058 248 E HA -0.202 4.128 4.350 -0.033 0.000 0.194 248 E C 2.015 178.521 176.600 -0.157 0.000 0.997 248 E CA 1.142 57.458 56.400 -0.140 0.000 0.801 248 E CB -0.045 29.558 29.700 -0.162 0.000 0.746 248 E HN 0.347 nan 8.360 nan 0.000 0.450 249 A N 1.223 123.954 122.820 -0.149 0.000 1.892 249 A HA -0.244 4.056 4.320 -0.033 0.000 0.218 249 A C 2.424 179.896 177.584 -0.187 0.000 1.188 249 A CA 2.343 54.280 52.037 -0.167 0.000 0.631 249 A CB -1.058 17.856 19.000 -0.143 0.000 0.822 249 A HN 0.444 nan 8.150 nan 0.000 0.447 250 A N -0.441 122.288 122.820 -0.151 0.000 1.902 250 A HA -0.180 4.120 4.320 -0.033 0.000 0.217 250 A C 1.949 179.446 177.584 -0.145 0.000 1.181 250 A CA 1.629 53.579 52.037 -0.145 0.000 0.623 250 A CB -0.551 18.388 19.000 -0.103 0.000 0.818 250 A HN 0.646 nan 8.150 nan 0.000 0.443 251 E N -0.224 119.900 120.200 -0.127 0.000 2.051 251 E HA -0.207 4.122 4.350 -0.033 0.000 0.192 251 E C 2.287 178.807 176.600 -0.133 0.000 0.991 251 E CA 1.214 57.547 56.400 -0.112 0.000 0.799 251 E CB -0.308 29.332 29.700 -0.100 0.000 0.748 251 E HN 0.551 nan 8.360 nan 0.000 0.449 252 R N 0.707 121.106 120.500 -0.167 0.000 2.096 252 R HA -0.069 4.251 4.340 -0.033 0.000 0.235 252 R C 2.346 178.500 176.300 -0.244 0.000 1.127 252 R CA 0.858 56.852 56.100 -0.176 0.000 0.968 252 R CB -0.352 29.838 30.300 -0.184 0.000 0.861 252 R HN 0.125 nan 8.270 nan 0.000 0.440 253 R N 0.398 120.663 120.500 -0.391 0.000 2.148 253 R HA -0.113 4.207 4.340 -0.033 0.000 0.227 253 R C 1.603 177.698 176.300 -0.341 0.000 1.103 253 R CA 1.380 57.048 56.100 -0.720 0.000 0.983 253 R CB -0.154 29.697 30.300 -0.748 0.000 0.874 253 R HN 0.198 nan 8.270 nan 0.000 0.451 254 D N -0.318 119.975 120.400 -0.178 0.000 2.249 254 D HA -0.012 4.608 4.640 -0.033 0.000 0.205 254 D C 1.699 177.984 176.300 -0.025 0.000 0.962 254 D CA 0.890 54.848 54.000 -0.069 0.000 0.860 254 D CB 0.337 41.102 40.800 -0.058 0.000 0.955 254 D HN 0.073 nan 8.370 nan 0.000 0.505 255 M N -0.621 118.955 119.600 -0.040 0.000 2.429 255 M HA 0.165 4.625 4.480 -0.033 0.000 0.265 255 M C 0.760 177.069 176.300 0.016 0.000 1.120 255 M CA 0.318 55.614 55.300 -0.007 0.000 1.173 255 M CB 0.428 33.013 32.600 -0.024 0.000 1.343 255 M HN -0.231 nan 8.290 nan 0.000 0.464 256 R N 0.347 120.865 120.500 0.029 0.000 2.615 256 R HA 0.255 4.575 4.340 -0.033 0.000 0.270 256 R C -0.463 175.910 176.300 0.122 0.000 1.081 256 R CA -0.351 55.796 56.100 0.078 0.000 1.154 256 R CB 1.096 31.475 30.300 0.132 0.000 1.063 256 R HN 0.019 nan 8.270 nan 0.000 0.519 257 V N 2.208 122.102 119.914 -0.033 0.000 2.583 257 V HA 0.079 4.179 4.120 -0.033 0.000 0.287 257 V C 0.274 176.323 176.094 -0.074 0.000 1.051 257 V CA 0.022 62.200 62.300 -0.203 0.000 1.010 257 V CB 1.449 32.849 31.823 -0.704 0.000 0.988 257 V HN 0.976 nan 8.190 nan 0.000 0.478 258 S N 5.851 121.393 115.700 -0.263 0.000 2.614 258 S HA 0.209 4.659 4.470 -0.033 0.000 0.265 258 S C 1.052 175.074 174.600 -0.964 0.000 1.303 258 S CA 0.181 57.927 58.200 -0.757 0.000 1.000 258 S CB 1.153 63.983 63.200 -0.617 0.000 0.935 258 S HN 0.927 nan 8.310 nan 0.000 0.551 259 L N 1.071 121.144 121.223 -1.916 0.000 2.017 259 L HA 0.071 4.391 4.340 -0.033 0.000 0.208 259 L C -0.967 175.329 176.870 -0.956 0.000 1.073 259 L CA 1.335 55.175 54.840 -1.668 0.000 0.745 259 L CB -1.250 39.500 42.059 -2.182 0.000 0.894 259 L HN 0.535 nan 8.230 nan 0.000 0.432 260 P HA -0.167 nan 4.420 nan 0.000 0.217 260 P C 1.117 178.264 177.300 -0.254 0.000 1.150 260 P CA 1.436 64.276 63.100 -0.433 0.000 0.832 260 P CB 0.023 31.553 31.700 -0.283 0.000 0.787 261 E N -0.653 119.383 120.200 -0.273 0.000 2.118 261 E HA -0.148 4.182 4.350 -0.033 0.000 0.195 261 E C 1.939 178.522 176.600 -0.029 0.000 0.992 261 E CA 0.872 57.193 56.400 -0.131 0.000 0.804 261 E CB -0.596 28.994 29.700 -0.184 0.000 0.741 261 E HN 0.233 nan 8.360 nan 0.000 0.458 262 L N 0.417 121.568 121.223 -0.121 0.000 2.056 262 L HA -0.183 4.137 4.340 -0.033 0.000 0.207 262 L C 2.389 179.375 176.870 0.195 0.000 1.078 262 L CA 0.827 55.700 54.840 0.056 0.000 0.749 262 L CB -0.336 41.655 42.059 -0.115 0.000 0.901 262 L HN 0.191 nan 8.230 nan 0.000 0.433 263 L N -0.365 120.871 121.223 0.022 0.000 2.046 263 L HA -0.208 4.112 4.340 -0.033 0.000 0.208 263 L C 2.878 179.791 176.870 0.071 0.000 1.077 263 L CA 1.191 56.055 54.840 0.041 0.000 0.747 263 L CB -0.793 41.237 42.059 -0.049 0.000 0.896 263 L HN 0.253 nan 8.230 nan 0.000 0.432 264 A N -0.550 122.306 122.820 0.059 0.000 1.933 264 A HA -0.172 4.128 4.320 -0.033 0.000 0.218 264 A C 2.200 179.853 177.584 0.115 0.000 1.175 264 A CA 1.380 53.460 52.037 0.072 0.000 0.628 264 A CB -0.255 18.783 19.000 0.063 0.000 0.814 264 A HN 0.172 nan 8.150 nan 0.000 0.444 265 K N -1.303 119.223 120.400 0.209 0.000 2.525 265 K HA 0.093 4.393 4.320 -0.033 0.000 0.192 265 K C 1.121 177.779 176.600 0.096 0.000 1.029 265 K CA 0.779 57.197 56.287 0.218 0.000 1.029 265 K CB -0.108 32.654 32.500 0.435 0.000 0.814 265 K HN 0.786 nan 8.250 nan 0.000 0.503 266 G N 0.955 109.810 108.800 0.092 0.000 2.176 266 G HA2 -0.238 3.702 3.960 -0.033 0.000 0.232 266 G HA3 -0.238 3.702 3.960 -0.033 0.000 0.232 266 G C 0.022 174.888 174.900 -0.056 0.000 0.986 266 G CA -0.456 44.633 45.100 -0.018 0.000 0.643 266 G HN 0.186 nan 8.290 nan 0.000 0.522 267 F N 2.053 122.032 119.950 0.048 0.000 2.471 267 F HA 0.434 4.941 4.527 -0.035 0.000 0.353 267 F C 1.519 177.340 175.800 0.035 0.000 1.113 267 F CA 0.568 58.598 58.000 0.050 0.000 1.262 267 F CB 0.861 39.910 39.000 0.082 0.000 1.146 267 F HN -0.057 nan 8.300 nan 0.000 0.578 268 T N 3.690 118.364 114.554 0.201 0.000 2.817 268 T HA 0.379 4.709 4.350 -0.033 0.000 0.295 268 T C -0.329 174.479 174.700 0.180 0.000 0.958 268 T CA -0.236 61.953 62.100 0.149 0.000 1.157 268 T CB 0.090 69.017 68.868 0.099 0.000 0.898 268 T HN 0.276 nan 8.240 nan 0.000 0.536 269 V N 5.255 125.258 119.914 0.148 0.000 2.577 269 V HA 0.444 4.544 4.120 -0.033 0.000 0.303 269 V C -0.577 175.626 176.094 0.183 0.000 1.042 269 V CA -1.013 61.380 62.300 0.155 0.000 0.872 269 V CB 1.770 33.659 31.823 0.109 0.000 0.998 269 V HN 0.604 nan 8.190 nan 0.000 0.423 270 L N 3.658 125.030 121.223 0.249 0.000 2.309 270 L HA 0.536 4.856 4.340 -0.033 0.000 0.282 270 L C 0.247 177.438 176.870 0.534 0.000 1.036 270 L CA -0.164 54.904 54.840 0.380 0.000 0.806 270 L CB 1.265 43.609 42.059 0.475 0.000 1.220 270 L HN 0.595 nan 8.230 nan 0.000 0.429 271 N N 1.333 120.352 118.700 0.531 0.000 2.420 271 N HA 0.102 4.822 4.740 -0.033 0.000 0.249 271 N C -0.452 175.464 175.510 0.677 0.000 1.033 271 N CA 0.057 53.462 53.050 0.592 0.000 0.944 271 N CB 0.409 39.219 38.487 0.539 0.000 1.113 271 N HN 0.397 nan 8.380 nan 0.000 0.502 272 Y N 1.570 122.180 120.300 0.517 0.000 2.555 272 Y HA 0.251 4.780 4.550 -0.035 0.000 0.259 272 Y C 0.678 176.845 175.900 0.445 0.000 1.179 272 Y CA -0.677 57.742 58.100 0.531 0.000 1.230 272 Y CB -0.480 38.433 38.460 0.755 0.000 1.146 272 Y HN 0.540 nan 8.280 nan 0.000 0.526 273 N N 1.493 120.508 118.700 0.524 0.000 1.661 273 N HA -0.196 4.524 4.740 -0.033 0.000 0.331 273 N C 1.257 176.859 175.510 0.153 0.000 1.293 273 N CA 1.026 54.297 53.050 0.369 0.000 0.828 273 N CB 0.622 39.368 38.487 0.433 0.000 1.096 273 N HN 0.423 nan 8.380 nan 0.000 0.505 274 S N 3.774 119.437 115.700 -0.061 0.000 2.419 274 S HA -0.195 4.255 4.470 -0.033 0.000 0.233 274 S C 1.780 176.310 174.600 -0.117 0.000 1.016 274 S CA 0.771 58.660 58.200 -0.518 0.000 0.974 274 S CB -0.507 62.276 63.200 -0.696 0.000 0.786 274 S HN 0.694 nan 8.310 nan 0.000 0.492 275 Y N 1.345 121.568 120.300 -0.129 0.000 2.145 275 Y HA -0.132 4.398 4.550 -0.034 0.000 0.286 275 Y C 1.888 177.631 175.900 -0.262 0.000 1.145 275 Y CA 1.628 59.604 58.100 -0.205 0.000 1.148 275 Y CB -0.421 37.855 38.460 -0.307 0.000 0.981 275 Y HN 0.264 nan 8.280 nan 0.000 0.507 276 Y N -1.350 118.948 120.300 -0.002 0.000 2.503 276 Y HA 0.139 4.669 4.550 -0.034 0.000 0.278 276 Y C 1.597 177.347 175.900 -0.250 0.000 1.111 276 Y CA 0.674 58.667 58.100 -0.178 0.000 1.270 276 Y CB 0.209 38.496 38.460 -0.287 0.000 1.063 276 Y HN 0.043 nan 8.280 nan 0.000 0.548 277 L N -1.479 119.730 121.223 -0.023 0.000 2.766 277 L HA 0.182 4.502 4.340 -0.033 0.000 0.242 277 L C -0.817 176.203 176.870 0.250 0.000 1.136 277 L CA -0.118 54.706 54.840 -0.027 0.000 0.933 277 L CB 0.230 42.214 42.059 -0.124 0.000 1.241 277 L HN -0.044 nan 8.230 nan 0.000 0.522 278 Y N 1.057 121.399 120.300 0.069 0.000 2.323 278 Y HA 0.513 5.043 4.550 -0.033 0.000 0.331 278 Y C -0.064 175.887 175.900 0.084 0.000 1.092 278 Y CA -1.595 56.602 58.100 0.161 0.000 1.150 278 Y CB 1.640 40.262 38.460 0.269 0.000 1.200 278 Y HN -0.142 nan 8.280 nan 0.000 0.472 279 I N 2.985 123.678 120.570 0.206 0.000 2.545 279 I HA 0.559 4.709 4.170 -0.033 0.000 0.292 279 I C -1.366 174.857 176.117 0.178 0.000 1.040 279 I CA -0.855 60.536 61.300 0.151 0.000 1.068 279 I CB 1.528 39.581 38.000 0.088 0.000 1.251 279 I HN 0.258 nan 8.210 nan 0.000 0.424 280 V N 7.789 127.808 119.914 0.175 0.000 2.266 280 V HA 0.359 4.459 4.120 -0.033 0.000 0.266 280 V C -2.283 173.892 176.094 0.134 0.000 1.036 280 V CA -1.441 60.954 62.300 0.157 0.000 0.828 280 V CB 0.326 32.226 31.823 0.128 0.000 1.081 280 V HN 0.631 nan 8.190 nan 0.000 0.449 281 P HA 0.250 nan 4.420 nan 0.000 0.265 281 P C -0.499 176.738 177.300 -0.106 0.000 1.193 281 P CA 0.074 63.226 63.100 0.086 0.000 0.765 281 P CB 0.588 32.306 31.700 0.029 0.000 0.823 282 K N 2.082 122.370 120.400 -0.187 0.000 2.535 282 K HA 0.629 4.929 4.320 -0.033 0.000 0.250 282 K C -0.986 175.436 176.600 -0.296 0.000 0.948 282 K CA -0.801 55.378 56.287 -0.180 0.000 0.796 282 K CB 1.515 33.998 32.500 -0.028 0.000 1.216 282 K HN 0.455 nan 8.250 nan 0.000 0.432 283 A N 2.372 125.013 122.820 -0.298 0.000 2.511 283 A HA 0.445 4.745 4.320 -0.033 0.000 0.242 283 A C -0.283 177.266 177.584 -0.058 0.000 1.069 283 A CA 0.703 52.605 52.037 -0.224 0.000 0.763 283 A CB -0.064 18.842 19.000 -0.156 0.000 1.001 283 A HN 0.889 nan 8.150 nan 0.000 0.498 284 S N 1.308 117.023 115.700 0.025 0.000 2.611 284 S HA 0.557 5.007 4.470 -0.033 0.000 0.270 284 S C -2.647 172.006 174.600 0.089 0.000 1.131 284 S CA -0.508 57.727 58.200 0.058 0.000 0.826 284 S CB 0.501 63.747 63.200 0.077 0.000 1.095 284 S HN 0.267 nan 8.310 nan 0.000 0.461 285 P HA 0.003 nan 4.420 nan 0.000 0.219 285 P C 1.087 178.428 177.300 0.069 0.000 1.146 285 P CA 1.880 65.013 63.100 0.057 0.000 0.808 285 P CB -0.225 31.496 31.700 0.034 0.000 0.779 286 T N -5.783 108.821 114.554 0.082 0.000 3.174 286 T HA 0.147 4.477 4.350 -0.033 0.000 0.269 286 T C 1.117 175.874 174.700 0.093 0.000 1.017 286 T CA -0.537 61.601 62.100 0.064 0.000 0.899 286 T CB -0.961 67.924 68.868 0.029 0.000 1.077 286 T HN -0.098 nan 8.240 nan 0.000 0.552 287 F N 2.664 122.621 119.950 0.011 0.000 2.102 287 F HA 0.002 4.508 4.527 -0.034 0.000 0.298 287 F C 2.383 178.198 175.800 0.025 0.000 1.105 287 F CA 1.507 59.518 58.000 0.017 0.000 1.239 287 F CB -0.710 38.298 39.000 0.012 0.000 0.991 287 F HN 0.302 nan 8.300 nan 0.000 0.474 288 S N -0.454 115.093 115.700 -0.255 0.000 2.383 288 S HA -0.209 4.241 4.470 -0.033 0.000 0.227 288 S C 1.949 176.425 174.600 -0.207 0.000 1.026 288 S CA 1.493 59.493 58.200 -0.333 0.000 0.981 288 S CB -0.383 62.764 63.200 -0.088 0.000 0.818 288 S HN 0.669 nan 8.310 nan 0.000 0.472 289 Q N 0.437 120.179 119.800 -0.097 0.000 2.046 289 Q HA -0.103 4.217 4.340 -0.033 0.000 0.200 289 Q C 1.850 177.843 176.000 -0.011 0.000 0.975 289 Q CA 1.732 57.512 55.803 -0.037 0.000 0.836 289 Q CB -0.249 28.481 28.738 -0.014 0.000 0.896 289 Q HN 0.497 nan 8.270 nan 0.000 0.428 290 D N 0.605 120.985 120.400 -0.034 0.000 2.104 290 D HA -0.170 4.449 4.640 -0.033 0.000 0.194 290 D C 1.794 178.108 176.300 0.024 0.000 0.994 290 D CA 1.517 55.530 54.000 0.022 0.000 0.830 290 D CB -0.323 40.488 40.800 0.018 0.000 0.959 290 D HN 0.289 nan 8.370 nan 0.000 0.452 291 A N 0.978 123.698 122.820 -0.166 0.000 1.902 291 A HA -0.047 4.253 4.320 -0.033 0.000 0.217 291 A C 2.324 179.856 177.584 -0.086 0.000 1.181 291 A CA 2.337 54.261 52.037 -0.188 0.000 0.623 291 A CB -0.791 17.941 19.000 -0.447 0.000 0.818 291 A HN 0.240 nan 8.150 nan 0.000 0.443 292 A N -1.031 121.746 122.820 -0.071 0.000 1.902 292 A HA -0.081 4.219 4.320 -0.033 0.000 0.217 292 A C 2.080 179.682 177.584 0.030 0.000 1.181 292 A CA 1.685 53.710 52.037 -0.020 0.000 0.623 292 A CB -0.763 18.231 19.000 -0.009 0.000 0.818 292 A HN 0.795 nan 8.150 nan 0.000 0.443 293 F N 1.072 120.995 119.950 -0.045 0.000 2.134 293 F HA -0.027 4.480 4.527 -0.033 0.000 0.299 293 F C 2.447 178.247 175.800 0.000 0.000 1.097 293 F CA 1.153 59.145 58.000 -0.015 0.000 1.264 293 F CB -0.437 38.556 39.000 -0.012 0.000 1.001 293 F HN 0.248 nan 8.300 nan 0.000 0.479 294 A N 0.791 123.589 122.820 -0.037 0.000 1.917 294 A HA -0.170 4.130 4.320 -0.033 0.000 0.219 294 A C 2.449 179.937 177.584 -0.160 0.000 1.182 294 A CA 2.129 54.097 52.037 -0.116 0.000 0.633 294 A CB -1.646 17.351 19.000 -0.005 0.000 0.819 294 A HN 0.571 nan 8.150 nan 0.000 0.448 295 A N -0.405 122.346 122.820 -0.115 0.000 1.877 295 A HA -0.164 4.136 4.320 -0.033 0.000 0.216 295 A C 2.120 179.640 177.584 -0.106 0.000 1.186 295 A CA 1.863 53.852 52.037 -0.081 0.000 0.620 295 A CB -0.442 18.528 19.000 -0.049 0.000 0.822 295 A HN 0.547 nan 8.150 nan 0.000 0.443 296 K N -0.707 119.592 120.400 -0.169 0.000 2.097 296 K HA -0.166 4.134 4.320 -0.033 0.000 0.206 296 K C 1.788 178.258 176.600 -0.217 0.000 1.049 296 K CA 1.420 57.608 56.287 -0.166 0.000 0.933 296 K CB -0.186 32.223 32.500 -0.152 0.000 0.717 296 K HN 0.530 nan 8.250 nan 0.000 0.442 297 D N 0.341 120.497 120.400 -0.405 0.000 2.117 297 D HA -0.128 4.491 4.640 -0.033 0.000 0.197 297 D C 1.695 177.983 176.300 -0.019 0.000 0.987 297 D CA 0.823 54.646 54.000 -0.296 0.000 0.829 297 D CB 0.122 40.618 40.800 -0.506 0.000 0.961 297 D HN -0.121 nan 8.370 nan 0.000 0.460 298 V N 0.490 120.405 119.914 0.000 0.000 2.343 298 V HA -0.218 3.882 4.120 -0.033 0.000 0.247 298 V C 2.556 178.694 176.094 0.073 0.000 1.051 298 V CA 1.366 63.704 62.300 0.062 0.000 1.036 298 V CB -0.404 31.444 31.823 0.041 0.000 0.654 298 V HN 0.289 nan 8.190 nan 0.000 0.451 299 I N -0.184 120.404 120.570 0.029 0.000 2.179 299 I HA -0.274 3.875 4.170 -0.033 0.000 0.242 299 I C 2.539 178.659 176.117 0.006 0.000 1.088 299 I CA 1.894 63.212 61.300 0.030 0.000 1.357 299 I CB -0.294 37.713 38.000 0.011 0.000 1.051 299 I HN 0.233 nan 8.210 nan 0.000 0.409 300 K N 0.996 121.391 120.400 -0.008 0.000 2.062 300 K HA -0.074 4.226 4.320 -0.033 0.000 0.205 300 K C 1.361 177.960 176.600 -0.002 0.000 1.051 300 K CA 1.809 58.094 56.287 -0.003 0.000 0.941 300 K CB 0.049 32.550 32.500 0.001 0.000 0.719 300 K HN 0.354 nan 8.250 nan 0.000 0.440 301 N N -2.168 116.532 118.700 0.000 0.000 2.257 301 N HA 0.092 4.812 4.740 -0.033 0.000 0.200 301 N C -0.905 174.501 175.510 -0.173 0.000 1.163 301 N CA -0.423 52.627 53.050 -0.000 0.000 0.891 301 N CB 0.382 38.973 38.487 0.172 0.000 1.067 301 N HN 0.102 nan 8.380 nan 0.000 0.497 302 W N 2.975 123.985 121.300 -0.485 0.000 2.438 302 W HA 0.322 4.961 4.660 -0.034 0.000 0.324 302 W C -0.929 175.431 176.519 -0.266 0.000 1.119 302 W CA -0.588 56.377 57.345 -0.632 0.000 1.221 302 W CB 0.678 29.656 29.460 -0.802 0.000 1.253 302 W HN 0.079 nan 8.180 nan 0.000 0.555 303 D N 2.651 122.297 120.400 -1.257 0.000 2.579 303 D HA 0.210 4.830 4.640 -0.033 0.000 0.257 303 D C 0.153 175.454 176.300 -1.665 0.000 1.176 303 D CA -0.786 52.453 54.000 -1.267 0.000 0.914 303 D CB 1.027 41.493 40.800 -0.557 0.000 1.431 303 D HN 0.284 nan 8.370 nan 0.000 0.454 304 L N 0.875 121.455 121.223 -1.072 0.000 2.187 304 L HA 0.179 4.499 4.340 -0.033 0.000 0.213 304 L C 1.864 178.631 176.870 -0.171 0.000 1.100 304 L CA 2.345 56.848 54.840 -0.562 0.000 0.765 304 L CB -0.734 41.208 42.059 -0.194 0.000 0.904 304 L HN 0.769 nan 8.230 nan 0.000 0.437 305 G N -1.594 107.094 108.800 -0.188 0.000 2.813 305 G HA2 0.068 4.008 3.960 -0.033 0.000 0.209 305 G HA3 0.068 4.008 3.960 -0.033 0.000 0.209 305 G C 0.330 175.307 174.900 0.128 0.000 1.150 305 G CA 0.168 45.272 45.100 0.006 0.000 0.785 305 G HN 0.153 nan 8.290 nan 0.000 0.535 306 V N 2.770 122.698 119.914 0.023 0.000 2.372 306 V HA 0.159 4.259 4.120 -0.033 0.000 0.261 306 V C 0.751 177.077 176.094 0.386 0.000 1.055 306 V CA -0.451 61.924 62.300 0.124 0.000 0.930 306 V CB 0.040 31.897 31.823 0.058 0.000 1.031 306 V HN 0.620 nan 8.190 nan 0.000 0.479 307 W N 2.974 124.382 121.300 0.179 0.000 2.904 307 W HA 0.300 4.941 4.660 -0.033 0.000 0.265 307 W C 0.216 176.831 176.519 0.161 0.000 1.138 307 W CA 0.057 57.513 57.345 0.185 0.000 1.455 307 W CB 0.116 29.577 29.460 0.002 0.000 0.924 307 W HN 0.562 nan 8.180 nan 0.000 0.619 308 D N 2.008 121.860 120.400 -0.913 0.000 2.564 308 D HA 0.367 4.987 4.640 -0.033 0.000 0.226 308 D C 1.285 177.378 176.300 -0.345 0.000 1.149 308 D CA 0.909 54.369 54.000 -0.900 0.000 0.994 308 D CB -0.005 39.855 40.800 -1.567 0.000 1.029 308 D HN 0.296 nan 8.370 nan 0.000 0.517 309 G N 3.957 112.695 108.800 -0.104 0.000 2.634 309 G HA2 -0.406 3.534 3.960 -0.033 0.000 0.309 309 G HA3 -0.406 3.534 3.960 -0.033 0.000 0.309 309 G C 0.975 175.783 174.900 -0.153 0.000 1.265 309 G CA 0.628 45.680 45.100 -0.080 0.000 0.998 309 G HN 0.655 nan 8.290 nan 0.000 0.551 310 R N 0.902 121.065 120.500 -0.561 0.000 2.313 310 R HA 0.160 4.479 4.340 -0.033 0.000 0.199 310 R C 0.872 177.054 176.300 -0.196 0.000 0.958 310 R CA 0.534 56.337 56.100 -0.494 0.000 1.047 310 R CB -0.261 29.434 30.300 -1.008 0.000 0.955 310 R HN 0.406 nan 8.270 nan 0.000 0.481 311 N N 1.858 120.429 118.700 -0.216 0.000 2.475 311 N HA -0.032 4.688 4.740 -0.033 0.000 0.267 311 N C 0.321 175.741 175.510 -0.149 0.000 1.169 311 N CA 0.291 53.230 53.050 -0.185 0.000 0.947 311 N CB 1.513 39.862 38.487 -0.229 0.000 1.061 311 N HN 0.250 nan 8.380 nan 0.000 0.466 312 T N 0.173 114.675 114.554 -0.087 0.000 3.023 312 T HA 0.164 4.494 4.350 -0.033 0.000 0.253 312 T C 1.126 175.798 174.700 -0.048 0.000 1.038 312 T CA 0.094 62.161 62.100 -0.055 0.000 0.962 312 T CB 0.040 68.897 68.868 -0.018 0.000 1.018 312 T HN 0.433 nan 8.240 nan 0.000 0.521 313 K N 2.291 122.658 120.400 -0.056 0.000 2.217 313 K HA -0.001 4.299 4.320 -0.033 0.000 0.202 313 K C 1.149 177.750 176.600 0.003 0.000 1.051 313 K CA 1.313 57.585 56.287 -0.024 0.000 0.952 313 K CB -0.125 32.361 32.500 -0.023 0.000 0.736 313 K HN 0.492 nan 8.250 nan 0.000 0.453 314 N N 1.108 119.803 118.700 -0.007 0.000 2.238 314 N HA -0.037 4.683 4.740 -0.033 0.000 0.222 314 N C -0.139 175.500 175.510 0.215 0.000 1.133 314 N CA -0.401 52.712 53.050 0.104 0.000 0.854 314 N CB -0.146 38.440 38.487 0.164 0.000 1.041 314 N HN 0.110 nan 8.380 nan 0.000 0.510 315 R N -0.199 120.360 120.500 0.098 0.000 2.784 315 R HA 0.243 4.563 4.340 -0.033 0.000 0.266 315 R C -0.773 175.627 176.300 0.167 0.000 1.044 315 R CA -0.430 55.758 56.100 0.145 0.000 1.151 315 R CB 0.364 30.686 30.300 0.038 0.000 1.037 315 R HN -0.146 nan 8.270 nan 0.000 0.478 316 V N 2.602 122.619 119.914 0.172 0.000 2.406 316 V HA 0.016 4.116 4.120 -0.033 0.000 0.272 316 V C 0.989 177.094 176.094 0.017 0.000 1.043 316 V CA -0.185 62.159 62.300 0.073 0.000 0.915 316 V CB 1.146 32.992 31.823 0.038 0.000 0.988 316 V HN 0.850 nan 8.190 nan 0.000 0.466 317 Q N 3.507 123.305 119.800 -0.004 0.000 2.204 317 Q HA 0.014 4.334 4.340 -0.033 0.000 0.198 317 Q C 0.997 176.963 176.000 -0.058 0.000 0.946 317 Q CA 0.827 56.610 55.803 -0.032 0.000 0.859 317 Q CB 0.050 28.770 28.738 -0.029 0.000 0.946 317 Q HN 0.975 nan 8.270 nan 0.000 0.474 318 N N -0.132 118.537 118.700 -0.051 0.000 3.103 318 N HA -0.021 4.699 4.740 -0.033 0.000 0.305 318 N C 0.288 175.777 175.510 -0.036 0.000 1.232 318 N CA 0.497 53.504 53.050 -0.072 0.000 1.190 318 N CB 0.459 38.917 38.487 -0.049 0.000 1.461 318 N HN 0.087 nan 8.380 nan 0.000 0.538 319 T N -3.329 111.203 114.554 -0.037 0.000 3.051 319 T HA -0.183 4.147 4.350 -0.033 0.000 0.269 319 T C 1.275 176.049 174.700 0.123 0.000 1.127 319 T CA 0.778 62.893 62.100 0.025 0.000 1.107 319 T CB -0.707 68.161 68.868 -0.000 0.000 0.898 319 T HN 0.569 nan 8.240 nan 0.000 0.517 320 H N 1.269 120.339 119.070 -0.000 0.000 2.460 320 H HA -0.075 4.461 4.556 -0.033 0.000 0.297 320 H C 2.166 177.504 175.328 0.016 0.000 1.103 320 H CA 1.438 57.492 56.048 0.009 0.000 1.292 320 H CB 0.070 29.836 29.762 0.006 0.000 1.376 320 H HN 0.602 nan 8.280 nan 0.000 0.531 321 E N 0.550 120.833 120.200 0.139 0.000 2.358 321 E HA 0.015 4.345 4.350 -0.033 0.000 0.195 321 E C 0.184 176.826 176.600 0.069 0.000 1.010 321 E CA 0.090 56.539 56.400 0.081 0.000 0.856 321 E CB 0.366 30.095 29.700 0.048 0.000 0.795 321 E HN 0.424 nan 8.360 nan 0.000 0.504 322 I N 1.141 121.757 120.570 0.077 0.000 2.371 322 I HA 0.042 4.192 4.170 -0.033 0.000 0.290 322 I C 1.161 177.344 176.117 0.110 0.000 1.028 322 I CA -0.312 61.041 61.300 0.088 0.000 1.345 322 I CB 1.533 39.589 38.000 0.094 0.000 1.407 322 I HN -0.013 nan 8.210 nan 0.000 0.501 323 A N 4.956 127.848 122.820 0.120 0.000 2.066 323 A HA 0.419 4.719 4.320 -0.033 0.000 0.218 323 A C 1.105 178.777 177.584 0.146 0.000 1.157 323 A CA 1.175 53.281 52.037 0.114 0.000 0.670 323 A CB -0.264 18.797 19.000 0.102 0.000 0.804 323 A HN 0.961 nan 8.150 nan 0.000 0.453 324 G N -3.028 105.888 108.800 0.194 0.000 2.368 324 G HA2 0.613 4.552 3.960 -0.033 0.000 0.269 324 G HA3 0.613 4.552 3.960 -0.033 0.000 0.269 324 G C -1.034 174.052 174.900 0.309 0.000 1.291 324 G CA -0.051 45.192 45.100 0.239 0.000 0.903 324 G HN 1.607 nan 8.290 nan 0.000 0.483 325 A N -1.735 121.267 122.820 0.304 0.000 2.597 325 A HA 1.063 5.363 4.320 -0.033 0.000 0.292 325 A C -0.639 176.951 177.584 0.009 0.000 1.057 325 A CA 0.507 52.690 52.037 0.244 0.000 0.674 325 A CB 0.875 20.084 19.000 0.348 0.000 1.278 325 A HN 2.619 nan 8.150 nan 0.000 0.416 326 A N 0.135 122.781 122.820 -0.291 0.000 2.515 326 A HA 0.728 5.028 4.320 -0.033 0.000 0.298 326 A C -1.231 176.091 177.584 -0.436 0.000 1.059 326 A CA -0.525 51.220 52.037 -0.487 0.000 0.698 326 A CB 1.227 19.812 19.000 -0.693 0.000 1.289 326 A HN 2.063 nan 8.150 nan 0.000 0.404 327 L N 1.411 122.421 121.223 -0.354 0.000 2.367 327 L HA 0.568 4.888 4.340 -0.033 0.000 0.275 327 L C 0.012 176.686 176.870 -0.326 0.000 1.129 327 L CA 0.745 55.420 54.840 -0.275 0.000 0.839 327 L CB 1.145 43.061 42.059 -0.238 0.000 1.133 327 L HN 0.531 nan 8.230 nan 0.000 0.453 328 S N 6.193 121.732 115.700 -0.267 0.000 2.456 328 S HA 0.595 5.045 4.470 -0.033 0.000 0.316 328 S C -0.316 173.925 174.600 -0.598 0.000 1.089 328 S CA -0.387 57.477 58.200 -0.560 0.000 1.101 328 S CB 0.712 63.529 63.200 -0.640 0.000 0.995 328 S HN 0.486 nan 8.310 nan 0.000 0.468 329 I N 3.198 123.359 120.570 -0.683 0.000 2.330 329 I HA 0.333 4.483 4.170 -0.033 0.000 0.286 329 I C -0.942 174.879 176.117 -0.493 0.000 1.025 329 I CA -0.449 60.594 61.300 -0.428 0.000 1.197 329 I CB 0.667 38.480 38.000 -0.311 0.000 1.358 329 I HN 0.563 nan 8.210 nan 0.000 0.467 330 W N 3.800 124.970 121.300 -0.217 0.000 2.449 330 W HA 0.497 5.137 4.660 -0.033 0.000 0.331 330 W C 1.290 177.763 176.519 -0.076 0.000 1.119 330 W CA -0.574 56.641 57.345 -0.217 0.000 1.240 330 W CB 1.390 30.664 29.460 -0.310 0.000 1.251 330 W HN 0.529 nan 8.180 nan 0.000 0.576 331 G N 0.556 109.503 108.800 0.245 0.000 2.986 331 G HA2 -0.058 3.882 3.960 -0.033 0.000 0.213 331 G HA3 -0.058 3.882 3.960 -0.033 0.000 0.213 331 G C 0.944 175.950 174.900 0.177 0.000 1.156 331 G CA 0.043 45.274 45.100 0.217 0.000 0.763 331 G HN 0.495 nan 8.290 nan 0.000 0.547 332 E N 1.165 121.453 120.200 0.147 0.000 2.147 332 E HA -0.118 4.212 4.350 -0.033 0.000 0.199 332 E C 1.211 177.857 176.600 0.078 0.000 1.005 332 E CA 1.495 57.956 56.400 0.101 0.000 0.810 332 E CB 0.046 29.779 29.700 0.055 0.000 0.736 332 E HN 0.234 nan 8.360 nan 0.000 0.460 333 D N -1.570 118.866 120.400 0.060 0.000 2.398 333 D HA 0.201 4.821 4.640 -0.033 0.000 0.210 333 D C 0.457 176.756 176.300 -0.001 0.000 1.094 333 D CA 0.332 54.348 54.000 0.028 0.000 0.839 333 D CB 0.561 41.373 40.800 0.020 0.000 0.963 333 D HN 0.147 nan 8.370 nan 0.000 0.506 334 A N 1.028 123.857 122.820 0.014 0.000 2.370 334 A HA -0.004 4.296 4.320 -0.033 0.000 0.238 334 A C 1.905 179.522 177.584 0.056 0.000 1.289 334 A CA -0.083 51.911 52.037 -0.072 0.000 0.885 334 A CB -0.381 18.484 19.000 -0.225 0.000 0.961 334 A HN 0.183 nan 8.150 nan 0.000 0.499 335 K N -0.438 120.014 120.400 0.087 0.000 2.103 335 K HA -0.078 4.222 4.320 -0.033 0.000 0.207 335 K C 1.378 178.009 176.600 0.052 0.000 1.048 335 K CA 1.630 57.972 56.287 0.093 0.000 0.930 335 K CB -0.366 32.158 32.500 0.041 0.000 0.716 335 K HN 0.273 nan 8.250 nan 0.000 0.444 336 A N 1.179 123.997 122.820 -0.003 0.000 2.307 336 A HA 0.291 4.591 4.320 -0.033 0.000 0.218 336 A C 0.436 177.989 177.584 -0.051 0.000 1.228 336 A CA -0.335 51.688 52.037 -0.024 0.000 0.857 336 A CB -0.087 18.889 19.000 -0.039 0.000 0.897 336 A HN 0.199 nan 8.150 nan 0.000 0.495 337 L N 0.551 121.732 121.223 -0.070 0.000 2.325 337 L HA 0.371 4.691 4.340 -0.033 0.000 0.278 337 L C -0.162 176.693 176.870 -0.024 0.000 1.023 337 L CA -1.022 53.737 54.840 -0.133 0.000 0.811 337 L CB 1.570 43.425 42.059 -0.340 0.000 1.249 337 L HN 0.000 nan 8.230 nan 0.000 0.431 338 K N 1.409 121.796 120.400 -0.022 0.000 2.185 338 K HA 0.074 4.374 4.320 -0.033 0.000 0.271 338 K C 0.490 177.084 176.600 -0.011 0.000 1.013 338 K CA -0.347 55.955 56.287 0.026 0.000 0.943 338 K CB 1.218 33.727 32.500 0.015 0.000 0.998 338 K HN 0.621 nan 8.250 nan 0.000 0.468 339 D N 1.623 122.043 120.400 0.033 0.000 2.126 339 D HA -0.274 4.346 4.640 -0.033 0.000 0.190 339 D C 1.328 177.673 176.300 0.074 0.000 1.001 339 D CA 1.536 55.518 54.000 -0.030 0.000 0.841 339 D CB -0.094 40.687 40.800 -0.031 0.000 0.949 339 D HN 0.637 nan 8.370 nan 0.000 0.446 340 E N 0.259 120.480 120.200 0.035 0.000 2.110 340 E HA -0.129 4.201 4.350 -0.033 0.000 0.193 340 E C 1.951 178.557 176.600 0.010 0.000 0.988 340 E CA 1.836 58.235 56.400 -0.002 0.000 0.804 340 E CB -0.597 29.096 29.700 -0.012 0.000 0.745 340 E HN 0.350 nan 8.360 nan 0.000 0.458 341 T N 0.539 115.114 114.554 0.035 0.000 2.746 341 T HA -0.089 4.241 4.350 -0.033 0.000 0.267 341 T C 1.881 176.681 174.700 0.165 0.000 1.039 341 T CA 1.453 63.605 62.100 0.086 0.000 1.142 341 T CB -0.264 68.649 68.868 0.074 0.000 0.866 341 T HN 0.161 nan 8.240 nan 0.000 0.444 342 I N 0.960 121.614 120.570 0.140 0.000 2.179 342 I HA -0.205 3.945 4.170 -0.033 0.000 0.242 342 I C 2.973 179.230 176.117 0.233 0.000 1.088 342 I CA 1.257 62.708 61.300 0.252 0.000 1.357 342 I CB -0.416 37.720 38.000 0.228 0.000 1.051 342 I HN 0.209 nan 8.210 nan 0.000 0.409 343 Q N 2.108 121.962 119.800 0.091 0.000 2.030 343 Q HA -0.266 4.054 4.340 -0.033 0.000 0.204 343 Q C 2.172 178.090 176.000 -0.137 0.000 0.986 343 Q CA 2.450 58.100 55.803 -0.254 0.000 0.843 343 Q CB -0.148 28.189 28.738 -0.669 0.000 0.904 343 Q HN 0.644 nan 8.270 nan 0.000 0.420 344 K N -0.574 119.783 120.400 -0.072 0.000 2.097 344 K HA -0.088 4.211 4.320 -0.033 0.000 0.206 344 K C 1.591 178.181 176.600 -0.018 0.000 1.049 344 K CA 1.541 57.800 56.287 -0.047 0.000 0.933 344 K CB -0.318 32.167 32.500 -0.025 0.000 0.717 344 K HN 0.126 nan 8.250 nan 0.000 0.442 345 N N 0.806 119.519 118.700 0.022 0.000 2.409 345 N HA -0.061 4.659 4.740 -0.033 0.000 0.179 345 N C 1.186 176.663 175.510 -0.055 0.000 1.032 345 N CA 1.692 54.714 53.050 -0.047 0.000 0.898 345 N CB 0.185 38.594 38.487 -0.129 0.000 0.971 345 N HN 0.554 nan 8.380 nan 0.000 0.441 346 T N -2.411 112.161 114.554 0.031 0.000 3.086 346 T HA 0.183 4.513 4.350 -0.033 0.000 0.250 346 T C 1.627 176.345 174.700 0.030 0.000 1.074 346 T CA -0.031 62.096 62.100 0.045 0.000 0.988 346 T CB 0.563 69.512 68.868 0.136 0.000 0.988 346 T HN -0.000 nan 8.240 nan 0.000 0.530 347 K N 1.694 122.099 120.400 0.008 0.000 2.009 347 K HA -0.106 4.194 4.320 -0.033 0.000 0.210 347 K C 2.438 179.031 176.600 -0.010 0.000 1.049 347 K CA 1.635 57.920 56.287 -0.004 0.000 0.929 347 K CB -0.342 32.143 32.500 -0.026 0.000 0.714 347 K HN 0.287 nan 8.250 nan 0.000 0.440 348 S N 1.021 116.712 115.700 -0.015 0.000 2.383 348 S HA -0.167 4.283 4.470 -0.033 0.000 0.229 348 S C 1.697 176.287 174.600 -0.016 0.000 1.030 348 S CA 1.302 59.496 58.200 -0.010 0.000 1.002 348 S CB -0.269 62.922 63.200 -0.016 0.000 0.829 348 S HN 0.292 nan 8.310 nan 0.000 0.467 349 L N 1.296 122.502 121.223 -0.028 0.000 2.072 349 L HA 0.122 4.442 4.340 -0.033 0.000 0.205 349 L C 1.979 178.816 176.870 -0.055 0.000 1.079 349 L CA 1.332 56.148 54.840 -0.040 0.000 0.752 349 L CB -0.730 41.303 42.059 -0.043 0.000 0.906 349 L HN 0.262 nan 8.230 nan 0.000 0.436 350 L N -0.128 121.063 121.223 -0.052 0.000 2.046 350 L HA -0.172 4.148 4.340 -0.033 0.000 0.208 350 L C 2.350 179.151 176.870 -0.116 0.000 1.077 350 L CA 1.770 56.559 54.840 -0.086 0.000 0.747 350 L CB -0.784 41.247 42.059 -0.047 0.000 0.896 350 L HN 0.407 nan 8.230 nan 0.000 0.432 351 E N -0.260 119.882 120.200 -0.097 0.000 2.070 351 E HA -0.273 4.057 4.350 -0.033 0.000 0.197 351 E C 2.177 178.697 176.600 -0.133 0.000 1.004 351 E CA 1.380 57.683 56.400 -0.162 0.000 0.805 351 E CB -0.402 29.278 29.700 -0.033 0.000 0.744 351 E HN 0.668 nan 8.360 nan 0.000 0.451 352 A N 0.920 123.740 122.820 0.000 0.000 1.883 352 A HA -0.170 4.130 4.320 -0.033 0.000 0.217 352 A C 2.540 180.174 177.584 0.083 0.000 1.186 352 A CA 1.441 53.523 52.037 0.075 0.000 0.624 352 A CB -0.774 18.255 19.000 0.048 0.000 0.822 352 A HN 0.131 nan 8.150 nan 0.000 0.444 353 V N 0.155 120.070 119.914 0.002 0.000 2.343 353 V HA -0.279 3.821 4.120 -0.033 0.000 0.247 353 V C 2.428 178.560 176.094 0.064 0.000 1.051 353 V CA 2.082 64.386 62.300 0.007 0.000 1.036 353 V CB -0.701 31.021 31.823 -0.168 0.000 0.654 353 V HN 0.568 nan 8.190 nan 0.000 0.451 354 I N -0.917 119.610 120.570 -0.072 0.000 2.179 354 I HA -0.225 3.925 4.170 -0.033 0.000 0.242 354 I C 2.611 178.711 176.117 -0.028 0.000 1.088 354 I CA 1.470 62.701 61.300 -0.114 0.000 1.357 354 I CB -0.599 37.246 38.000 -0.259 0.000 1.051 354 I HN 0.364 nan 8.210 nan 0.000 0.409 355 H N 1.264 120.360 119.070 0.044 0.000 2.353 355 H HA -0.074 4.462 4.556 -0.033 0.000 0.300 355 H C 2.163 177.527 175.328 0.060 0.000 1.090 355 H CA 1.034 57.107 56.048 0.041 0.000 1.327 355 H CB -0.247 29.531 29.762 0.027 0.000 1.383 355 H HN 0.179 nan 8.280 nan 0.000 0.508 356 K N 0.186 120.723 120.400 0.229 0.000 2.147 356 K HA -0.045 4.255 4.320 -0.033 0.000 0.205 356 K C 2.050 178.715 176.600 0.109 0.000 1.049 356 K CA 0.883 57.269 56.287 0.166 0.000 0.936 356 K CB -0.321 32.340 32.500 0.267 0.000 0.722 356 K HN 0.290 nan 8.250 nan 0.000 0.446 357 T N 1.611 116.289 114.554 0.206 0.000 2.732 357 T HA -0.039 4.291 4.350 -0.033 0.000 0.261 357 T C 1.580 176.338 174.700 0.096 0.000 1.040 357 T CA 1.043 63.244 62.100 0.168 0.000 1.145 357 T CB -0.119 68.888 68.868 0.231 0.000 0.866 357 T HN 0.150 nan 8.240 nan 0.000 0.427 358 N N 0.704 119.463 118.700 0.098 0.000 2.396 358 N HA 0.171 4.891 4.740 -0.033 0.000 0.180 358 N C 1.097 176.647 175.510 0.068 0.000 1.028 358 N CA 0.930 54.028 53.050 0.079 0.000 0.893 358 N CB -0.156 38.382 38.487 0.086 0.000 0.967 358 N HN 0.592 nan 8.380 nan 0.000 0.440 359 G N 0.000 108.842 108.800 0.070 0.000 5.446 359 G HA2 0.000 3.940 3.960 -0.033 0.000 0.244 359 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 359 G CA 0.000 45.123 45.100 0.039 0.000 0.502 359 G HN 0.000 nan 8.290 nan 0.000 0.925