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 2q2c_1_D DATA FIRST_RESID 21 DATA SEQUENCE KKVVVGTDAA FAPFEYMQKG KIVGFDVDLL DAVMKAAGLD YELKNIGWDP DATA SEQUENCE LFASLQSKEV DMGISGITIT DERKQSYDFS DPYFEATQVI LVKQGSPVKN DATA SEQUENCE ALDLKGKTIG VQNATTGQEA AEKLFGKGPH IKKFETTVVA IMELLNGGVD DATA SEQUENCE AVITDNAVAN EYVKNNPNKK LQVIEDPKNF ASEYYGMIFP KNSELKAKVD DATA SEQUENCE EALKNVINSG KYTEIYKKWF GKEPKLDRLK Q 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.611 176.600 0.018 0.000 0.988 21 K CA 0.000 56.293 56.287 0.010 0.000 0.838 21 K CB 0.000 32.506 32.500 0.010 0.000 1.064 22 K N 2.217 122.628 120.400 0.017 0.000 2.174 22 K HA 0.307 4.627 4.320 0.001 0.000 0.275 22 K C -0.199 176.431 176.600 0.050 0.000 1.015 22 K CA -0.756 55.550 56.287 0.031 0.000 0.933 22 K CB 1.614 34.119 32.500 0.009 0.000 1.025 22 K HN 0.237 nan 8.250 nan 0.000 0.463 23 V N 3.245 123.211 119.914 0.087 0.000 2.585 23 V HA -0.004 4.116 4.120 0.001 0.000 0.296 23 V C 0.008 176.163 176.094 0.101 0.000 1.035 23 V CA -0.346 62.011 62.300 0.095 0.000 1.084 23 V CB 1.019 32.914 31.823 0.119 0.000 0.953 23 V HN 0.415 nan 8.190 nan 0.000 0.483 24 V N 6.516 126.468 119.914 0.063 0.000 2.334 24 V HA 0.245 4.365 4.120 0.001 0.000 0.267 24 V C 0.059 176.172 176.094 0.031 0.000 1.040 24 V CA -0.378 61.949 62.300 0.045 0.000 0.866 24 V CB 1.127 32.961 31.823 0.018 0.000 1.019 24 V HN 0.603 nan 8.190 nan 0.000 0.468 25 V N 4.399 124.346 119.914 0.054 0.000 2.394 25 V HA 0.675 4.795 4.120 0.001 0.000 0.282 25 V C 0.893 176.975 176.094 -0.020 0.000 1.031 25 V CA -0.255 62.046 62.300 0.002 0.000 0.881 25 V CB 1.527 33.358 31.823 0.014 0.000 0.982 25 V HN 0.869 nan 8.190 nan 0.000 0.451 26 G N 2.279 111.029 108.800 -0.083 0.000 2.367 26 G HA2 0.608 4.569 3.960 0.001 0.000 0.314 26 G HA3 0.608 4.569 3.960 0.001 0.000 0.314 26 G C -0.547 174.297 174.900 -0.093 0.000 1.130 26 G CA -0.302 44.745 45.100 -0.088 0.000 0.864 26 G HN 0.681 nan 8.290 nan 0.000 0.486 27 T N -0.241 114.289 114.554 -0.040 0.000 2.894 27 T HA 0.389 4.739 4.350 0.001 0.000 0.309 27 T C -1.793 172.937 174.700 0.050 0.000 1.208 27 T CA -0.574 61.525 62.100 -0.002 0.000 1.016 27 T CB 2.013 70.890 68.868 0.016 0.000 1.192 27 T HN 0.456 nan 8.240 nan 0.000 0.491 28 D N 2.623 123.088 120.400 0.109 0.000 2.467 28 D HA 0.524 5.164 4.640 0.001 0.000 0.220 28 D C 0.265 176.645 176.300 0.134 0.000 1.103 28 D CA -0.493 53.593 54.000 0.144 0.000 0.886 28 D CB 0.695 41.644 40.800 0.248 0.000 1.025 28 D HN 0.632 nan 8.370 nan 0.000 0.514 29 A N 3.379 126.270 122.820 0.117 0.000 3.029 29 A HA 0.507 4.828 4.320 0.001 0.000 0.251 29 A C 0.582 178.267 177.584 0.168 0.000 1.749 29 A CA -0.019 52.098 52.037 0.133 0.000 1.386 29 A CB -0.478 18.571 19.000 0.081 0.000 1.043 29 A HN 0.552 nan 8.150 nan 0.000 0.638 30 A N -0.200 122.737 122.820 0.195 0.000 3.365 30 A HA 0.587 4.907 4.320 0.001 0.000 0.258 30 A C -0.602 177.144 177.584 0.270 0.000 0.964 30 A CA -0.190 51.962 52.037 0.191 0.000 0.988 30 A CB -0.171 18.907 19.000 0.130 0.000 1.193 30 A HN 0.806 nan 8.150 nan 0.000 0.508 31 F N 0.620 120.609 119.950 0.064 0.000 2.526 31 F HA 0.474 5.001 4.527 0.001 0.000 0.379 31 F C 0.522 176.371 175.800 0.082 0.000 1.506 31 F CA -0.318 57.709 58.000 0.045 0.000 1.076 31 F CB 0.135 39.145 39.000 0.016 0.000 1.746 31 F HN 0.468 nan 8.300 nan 0.000 0.520 32 A N 2.210 124.961 122.820 -0.114 0.000 2.531 32 A HA 0.321 4.642 4.320 0.001 0.000 0.236 32 A C -1.790 175.512 177.584 -0.470 0.000 1.062 32 A CA -0.690 51.104 52.037 -0.405 0.000 0.760 32 A CB -0.189 18.299 19.000 -0.853 0.000 0.995 32 A HN 0.337 nan 8.150 nan 0.000 0.501 33 P HA 0.123 nan 4.420 nan 0.000 0.257 33 P C 0.485 177.376 177.300 -0.682 0.000 1.281 33 P CA 0.372 63.068 63.100 -0.673 0.000 0.826 33 P CB 0.028 31.270 31.700 -0.764 0.000 1.237 34 F N 1.477 121.320 119.950 -0.178 0.000 2.179 34 F HA 0.070 4.598 4.527 0.000 0.000 0.292 34 F C 1.325 177.119 175.800 -0.010 0.000 1.089 34 F CA 0.797 58.768 58.000 -0.049 0.000 1.295 34 F CB -0.205 38.866 39.000 0.118 0.000 1.041 34 F HN -0.070 nan 8.300 nan 0.000 0.487 35 E N 0.086 120.465 120.200 0.299 0.000 2.307 35 E HA 0.335 4.685 4.350 0.001 0.000 0.280 35 E C -1.619 175.172 176.600 0.319 0.000 0.900 35 E CA -0.759 55.769 56.400 0.214 0.000 0.790 35 E CB 1.047 30.844 29.700 0.163 0.000 1.261 35 E HN 0.406 nan 8.360 nan 0.000 0.405 36 Y N -0.473 119.832 120.300 0.008 0.000 2.725 36 Y HA 0.663 5.213 4.550 0.000 0.000 0.333 36 Y C -1.007 174.908 175.900 0.024 0.000 1.242 36 Y CA -1.612 56.503 58.100 0.024 0.000 1.059 36 Y CB 1.131 39.595 38.460 0.008 0.000 1.306 36 Y HN 0.248 nan 8.280 nan 0.000 0.454 37 M N 2.404 122.040 119.600 0.059 0.000 2.277 37 M HA 0.386 4.866 4.480 0.001 0.000 0.350 37 M C -1.028 175.245 176.300 -0.045 0.000 1.180 37 M CA -0.060 55.219 55.300 -0.034 0.000 1.103 37 M CB 1.172 33.792 32.600 0.034 0.000 1.577 37 M HN 0.875 nan 8.290 nan 0.000 0.459 38 Q N 2.318 122.058 119.800 -0.100 0.000 2.334 38 Q HA 0.216 4.557 4.340 0.001 0.000 0.249 38 Q C -0.810 175.172 176.000 -0.030 0.000 0.909 38 Q CA -0.344 55.434 55.803 -0.041 0.000 0.823 38 Q CB 1.000 29.689 28.738 -0.081 0.000 1.353 38 Q HN 0.611 nan 8.270 nan 0.000 0.433 39 K N 1.652 122.051 120.400 -0.003 0.000 3.129 39 K HA -0.237 4.083 4.320 0.001 0.000 0.273 39 K C 0.448 177.042 176.600 -0.010 0.000 1.123 39 K CA 1.107 57.392 56.287 -0.004 0.000 0.800 39 K CB -2.030 30.466 32.500 -0.006 0.000 1.238 39 K HN 1.203 nan 8.250 nan 0.000 0.492 40 G N -0.504 108.291 108.800 -0.009 0.000 2.143 40 G HA2 -0.305 3.655 3.960 0.001 0.000 0.249 40 G HA3 -0.305 3.655 3.960 0.001 0.000 0.249 40 G C -0.143 174.745 174.900 -0.020 0.000 0.981 40 G CA 0.705 45.799 45.100 -0.010 0.000 0.665 40 G HN 0.250 nan 8.290 nan 0.000 0.528 41 K N 0.022 120.400 120.400 -0.037 0.000 2.259 41 K HA 0.611 4.932 4.320 0.001 0.000 0.249 41 K C 0.231 176.783 176.600 -0.081 0.000 0.942 41 K CA -0.989 55.270 56.287 -0.048 0.000 0.816 41 K CB 2.073 34.546 32.500 -0.045 0.000 1.155 41 K HN 0.207 nan 8.250 nan 0.000 0.428 42 I N 2.842 123.372 120.570 -0.067 0.000 2.379 42 I HA 0.073 4.243 4.170 0.001 0.000 0.290 42 I C 0.494 176.536 176.117 -0.125 0.000 1.063 42 I CA -0.598 60.648 61.300 -0.090 0.000 1.351 42 I CB 0.537 38.517 38.000 -0.033 0.000 1.410 42 I HN 0.243 nan 8.210 nan 0.000 0.505 43 V N 3.065 122.818 119.914 -0.268 0.000 3.113 43 V HA 1.124 5.245 4.120 0.001 0.000 0.316 43 V C 0.079 175.958 176.094 -0.359 0.000 1.125 43 V CA -0.378 61.768 62.300 -0.256 0.000 1.026 43 V CB 1.522 33.198 31.823 -0.245 0.000 1.080 43 V HN 1.001 nan 8.190 nan 0.000 0.444 44 G N 0.174 108.768 108.800 -0.343 0.000 2.369 44 G HA2 0.133 4.093 3.960 0.001 0.000 0.307 44 G HA3 0.133 4.093 3.960 0.001 0.000 0.307 44 G C -0.601 173.701 174.900 -0.996 0.000 1.327 44 G CA -0.049 44.536 45.100 -0.858 0.000 0.963 44 G HN 1.417 nan 8.290 nan 0.000 0.590 45 F N 0.510 119.603 119.950 -1.428 0.000 2.134 45 F HA 0.019 4.546 4.527 0.000 0.000 0.299 45 F C 2.149 177.844 175.800 -0.175 0.000 1.097 45 F CA 2.637 60.130 58.000 -0.846 0.000 1.264 45 F CB 0.133 38.813 39.000 -0.532 0.000 1.001 45 F HN 0.383 nan 8.300 nan 0.000 0.479 46 D N -0.031 120.402 120.400 0.055 0.000 2.144 46 D HA -0.134 4.506 4.640 0.001 0.000 0.200 46 D C 2.514 178.742 176.300 -0.120 0.000 0.978 46 D CA 1.413 55.415 54.000 0.005 0.000 0.833 46 D CB -0.427 40.465 40.800 0.152 0.000 0.961 46 D HN 0.239 nan 8.370 nan 0.000 0.470 47 V N 1.406 121.263 119.914 -0.095 0.000 2.295 47 V HA -0.203 3.918 4.120 0.001 0.000 0.246 47 V C 1.852 177.926 176.094 -0.032 0.000 1.049 47 V CA 1.682 63.955 62.300 -0.046 0.000 1.024 47 V CB -0.359 31.446 31.823 -0.030 0.000 0.648 47 V HN 0.079 nan 8.190 nan 0.000 0.447 48 D N -0.133 120.245 120.400 -0.037 0.000 2.117 48 D HA -0.119 4.521 4.640 0.001 0.000 0.198 48 D C 1.975 178.218 176.300 -0.095 0.000 0.982 48 D CA 1.040 55.044 54.000 0.007 0.000 0.828 48 D CB -0.291 40.601 40.800 0.153 0.000 0.967 48 D HN 0.339 nan 8.370 nan 0.000 0.464 49 L N 0.652 121.721 121.223 -0.255 0.000 2.046 49 L HA -0.106 4.234 4.340 0.001 0.000 0.208 49 L C 2.154 178.912 176.870 -0.188 0.000 1.077 49 L CA 1.214 55.892 54.840 -0.270 0.000 0.747 49 L CB -0.636 41.148 42.059 -0.459 0.000 0.896 49 L HN -0.012 nan 8.230 nan 0.000 0.432 50 L N -0.203 120.894 121.223 -0.211 0.000 2.012 50 L HA -0.265 4.076 4.340 0.001 0.000 0.210 50 L C 2.155 178.868 176.870 -0.260 0.000 1.073 50 L CA 2.372 57.059 54.840 -0.255 0.000 0.748 50 L CB -0.880 41.017 42.059 -0.270 0.000 0.891 50 L HN 0.494 nan 8.230 nan 0.000 0.431 51 D N -0.952 119.386 120.400 -0.102 0.000 2.116 51 D HA -0.231 4.409 4.640 0.001 0.000 0.193 51 D C 2.109 178.420 176.300 0.018 0.000 0.998 51 D CA 1.601 55.629 54.000 0.047 0.000 0.836 51 D CB -0.074 40.803 40.800 0.128 0.000 0.951 51 D HN 0.490 nan 8.370 nan 0.000 0.449 52 A N -0.300 122.517 122.820 -0.005 0.000 1.877 52 A HA -0.105 4.215 4.320 0.001 0.000 0.216 52 A C 2.503 180.088 177.584 0.001 0.000 1.186 52 A CA 1.480 53.525 52.037 0.013 0.000 0.620 52 A CB -0.902 18.113 19.000 0.023 0.000 0.822 52 A HN 0.219 nan 8.150 nan 0.000 0.443 53 V N 0.123 120.014 119.914 -0.037 0.000 2.287 53 V HA -0.298 3.822 4.120 0.001 0.000 0.248 53 V C 2.690 178.757 176.094 -0.046 0.000 1.053 53 V CA 2.160 64.439 62.300 -0.034 0.000 1.027 53 V CB -0.611 31.177 31.823 -0.058 0.000 0.646 53 V HN 0.519 nan 8.190 nan 0.000 0.447 54 M N -0.778 118.751 119.600 -0.118 0.000 2.254 54 M HA -0.095 4.386 4.480 0.001 0.000 0.265 54 M C 2.064 178.378 176.300 0.023 0.000 1.066 54 M CA 1.504 56.744 55.300 -0.100 0.000 1.123 54 M CB -1.087 31.311 32.600 -0.337 0.000 1.388 54 M HN 0.320 nan 8.290 nan 0.000 0.425 55 K N 0.162 120.591 120.400 0.047 0.000 2.103 55 K HA 0.048 4.368 4.320 0.001 0.000 0.204 55 K C 2.028 178.655 176.600 0.046 0.000 1.052 55 K CA 1.191 57.519 56.287 0.069 0.000 0.945 55 K CB -0.088 32.458 32.500 0.076 0.000 0.722 55 K HN 0.259 nan 8.250 nan 0.000 0.443 56 A N 1.003 123.844 122.820 0.035 0.000 2.066 56 A HA 0.036 4.357 4.320 0.001 0.000 0.218 56 A C 2.122 179.723 177.584 0.028 0.000 1.157 56 A CA 1.385 53.442 52.037 0.033 0.000 0.670 56 A CB -0.268 18.753 19.000 0.035 0.000 0.804 56 A HN 0.290 nan 8.150 nan 0.000 0.453 57 A N -1.441 121.394 122.820 0.024 0.000 2.178 57 A HA 0.413 4.734 4.320 0.001 0.000 0.211 57 A C 1.726 179.326 177.584 0.026 0.000 1.157 57 A CA 1.088 53.137 52.037 0.021 0.000 0.780 57 A CB -0.831 18.177 19.000 0.014 0.000 0.828 57 A HN 1.804 nan 8.150 nan 0.000 0.476 58 G N -0.645 108.176 108.800 0.036 0.000 2.272 58 G HA2 -0.196 3.764 3.960 0.001 0.000 0.280 58 G HA3 -0.196 3.764 3.960 0.001 0.000 0.280 58 G C -0.214 174.715 174.900 0.048 0.000 1.067 58 G CA 0.490 45.614 45.100 0.040 0.000 0.902 58 G HN 0.537 nan 8.290 nan 0.000 0.500 59 L N 0.485 121.749 121.223 0.069 0.000 2.349 59 L HA 0.419 4.760 4.340 0.001 0.000 0.278 59 L C -0.328 176.637 176.870 0.159 0.000 0.996 59 L CA -1.217 53.675 54.840 0.087 0.000 0.825 59 L CB 1.529 43.630 42.059 0.070 0.000 1.243 59 L HN 0.003 nan 8.230 nan 0.000 0.412 60 D N 2.916 123.391 120.400 0.125 0.000 2.389 60 D HA 0.290 4.931 4.640 0.001 0.000 0.247 60 D C -0.797 175.614 176.300 0.185 0.000 1.128 60 D CA 0.579 54.652 54.000 0.121 0.000 0.884 60 D CB 1.264 42.089 40.800 0.041 0.000 1.194 60 D HN 0.397 nan 8.370 nan 0.000 0.441 61 Y N -1.942 118.359 120.300 0.002 0.000 2.597 61 Y HA 0.561 5.111 4.550 0.000 0.000 0.340 61 Y C -1.087 174.809 175.900 -0.006 0.000 1.097 61 Y CA -1.164 56.935 58.100 -0.001 0.000 1.037 61 Y CB 1.358 39.818 38.460 0.001 0.000 1.305 61 Y HN 0.117 nan 8.280 nan 0.000 0.463 62 E N 2.422 122.637 120.200 0.024 0.000 2.210 62 E HA 0.413 4.763 4.350 0.001 0.000 0.266 62 E C -1.860 174.798 176.600 0.096 0.000 0.883 62 E CA -1.117 55.252 56.400 -0.052 0.000 0.761 62 E CB 2.822 32.504 29.700 -0.030 0.000 1.156 62 E HN 0.622 nan 8.360 nan 0.000 0.412 63 L N 3.354 124.620 121.223 0.070 0.000 2.255 63 L HA 0.326 4.667 4.340 0.001 0.000 0.289 63 L C -0.997 175.896 176.870 0.038 0.000 1.046 63 L CA -0.307 54.599 54.840 0.110 0.000 0.816 63 L CB 0.264 42.414 42.059 0.151 0.000 1.197 63 L HN 0.285 nan 8.230 nan 0.000 0.427 64 K N 3.169 123.586 120.400 0.027 0.000 2.185 64 K HA 0.358 4.679 4.320 0.001 0.000 0.269 64 K C -0.408 176.198 176.600 0.011 0.000 0.987 64 K CA -0.355 55.938 56.287 0.011 0.000 0.865 64 K CB 0.893 33.394 32.500 0.002 0.000 1.090 64 K HN 0.456 nan 8.250 nan 0.000 0.450 65 N N 3.812 122.521 118.700 0.016 0.000 2.508 65 N HA 0.076 4.816 4.740 0.001 0.000 0.253 65 N C -0.009 175.517 175.510 0.028 0.000 1.145 65 N CA 0.152 53.218 53.050 0.027 0.000 0.973 65 N CB 0.131 38.637 38.487 0.031 0.000 1.305 65 N HN 0.742 nan 8.380 nan 0.000 0.506 66 I N 1.472 122.056 120.570 0.024 0.000 3.526 66 I HA 0.350 4.520 4.170 0.001 0.000 0.294 66 I C 0.696 176.841 176.117 0.046 0.000 1.229 66 I CA 0.573 61.885 61.300 0.020 0.000 1.408 66 I CB -0.163 37.831 38.000 -0.010 0.000 1.127 66 I HN 0.599 nan 8.210 nan 0.000 0.439 67 G N -0.054 108.792 108.800 0.077 0.000 2.629 67 G HA2 -0.277 3.683 3.960 0.001 0.000 0.686 67 G HA3 -0.277 3.683 3.960 0.001 0.000 0.686 67 G C -0.124 174.891 174.900 0.191 0.000 1.232 67 G CA -0.057 45.126 45.100 0.138 0.000 0.803 67 G HN 0.401 nan 8.290 nan 0.000 0.638 68 W N 0.197 121.518 121.300 0.036 0.000 2.352 68 W HA -0.106 4.555 4.660 0.000 0.000 0.322 68 W C 1.840 178.466 176.519 0.179 0.000 1.208 68 W CA 2.313 59.706 57.345 0.080 0.000 1.286 68 W CB 0.024 29.503 29.460 0.032 0.000 1.167 68 W HN 0.700 nan 8.180 nan 0.000 0.469 69 D N -0.290 120.192 120.400 0.138 0.000 2.123 69 D HA -0.117 4.524 4.640 0.001 0.000 0.200 69 D C -0.581 175.739 176.300 0.033 0.000 0.976 69 D CA 1.376 55.389 54.000 0.022 0.000 0.831 69 D CB -1.769 39.068 40.800 0.062 0.000 0.974 69 D HN 0.179 nan 8.370 nan 0.000 0.469 70 P HA -0.111 nan 4.420 nan 0.000 0.216 70 P C 1.790 179.076 177.300 -0.025 0.000 1.150 70 P CA 0.550 63.661 63.100 0.018 0.000 0.837 70 P CB -0.029 31.686 31.700 0.025 0.000 0.786 71 L N -1.245 119.937 121.223 -0.070 0.000 2.013 71 L HA -0.172 4.168 4.340 0.001 0.000 0.212 71 L C 2.139 178.817 176.870 -0.320 0.000 1.073 71 L CA 1.993 56.704 54.840 -0.215 0.000 0.753 71 L CB -1.473 40.398 42.059 -0.313 0.000 0.890 71 L HN -0.148 nan 8.230 nan 0.000 0.432 72 F N -0.343 119.405 119.950 -0.337 0.000 2.234 72 F HA -0.067 4.461 4.527 0.001 0.000 0.299 72 F C 2.456 178.225 175.800 -0.052 0.000 1.087 72 F CA 1.170 58.989 58.000 -0.302 0.000 1.340 72 F CB -0.819 37.956 39.000 -0.375 0.000 1.031 72 F HN 0.218 nan 8.300 nan 0.000 0.500 73 A N -0.980 121.902 122.820 0.104 0.000 1.930 73 A HA -0.131 4.189 4.320 0.001 0.000 0.217 73 A C 2.333 179.941 177.584 0.041 0.000 1.175 73 A CA 1.884 53.966 52.037 0.075 0.000 0.627 73 A CB -0.930 18.096 19.000 0.043 0.000 0.815 73 A HN 0.267 nan 8.150 nan 0.000 0.443 74 S N -0.398 115.299 115.700 -0.004 0.000 2.428 74 S HA 0.021 4.491 4.470 0.001 0.000 0.230 74 S C 1.712 176.298 174.600 -0.024 0.000 1.014 74 S CA 0.976 59.163 58.200 -0.022 0.000 0.957 74 S CB -0.308 62.863 63.200 -0.048 0.000 0.784 74 S HN 0.493 nan 8.310 nan 0.000 0.499 75 L N 1.050 122.250 121.223 -0.037 0.000 2.109 75 L HA -0.063 4.277 4.340 0.001 0.000 0.207 75 L C 2.631 179.578 176.870 0.128 0.000 1.086 75 L CA 0.998 55.837 54.840 -0.002 0.000 0.760 75 L CB -0.378 41.589 42.059 -0.152 0.000 0.910 75 L HN 0.289 nan 8.230 nan 0.000 0.437 76 Q N -0.487 119.419 119.800 0.176 0.000 2.079 76 Q HA -0.177 4.163 4.340 0.001 0.000 0.200 76 Q C 2.381 178.396 176.000 0.025 0.000 0.974 76 Q CA 1.880 57.727 55.803 0.074 0.000 0.840 76 Q CB -0.115 28.653 28.738 0.050 0.000 0.898 76 Q HN 0.577 nan 8.270 nan 0.000 0.430 77 S N -0.152 115.564 115.700 0.026 0.000 2.489 77 S HA -0.016 4.454 4.470 0.001 0.000 0.228 77 S C 0.596 175.201 174.600 0.008 0.000 0.995 77 S CA 0.524 58.730 58.200 0.011 0.000 0.934 77 S CB 0.097 63.302 63.200 0.009 0.000 0.771 77 S HN 0.310 nan 8.310 nan 0.000 0.522 78 K N -0.076 120.332 120.400 0.012 0.000 3.423 78 K HA -0.213 4.107 4.320 0.001 0.000 0.306 78 K C 0.740 177.342 176.600 0.003 0.000 1.331 78 K CA 1.005 57.297 56.287 0.010 0.000 0.905 78 K CB -1.761 30.745 32.500 0.011 0.000 1.332 78 K HN 0.628 nan 8.250 nan 0.000 0.473 79 E N 0.983 121.182 120.200 -0.003 0.000 2.268 79 E HA -0.067 4.284 4.350 0.001 0.000 0.195 79 E C -0.186 176.407 176.600 -0.012 0.000 0.995 79 E CA 0.795 57.191 56.400 -0.006 0.000 0.836 79 E CB 0.439 30.135 29.700 -0.007 0.000 0.763 79 E HN 0.162 nan 8.360 nan 0.000 0.491 80 V N 1.907 121.806 119.914 -0.025 0.000 2.448 80 V HA 0.068 4.188 4.120 0.001 0.000 0.295 80 V C 0.019 176.096 176.094 -0.030 0.000 1.025 80 V CA -0.564 61.711 62.300 -0.041 0.000 0.859 80 V CB 1.723 33.495 31.823 -0.086 0.000 0.988 80 V HN 0.102 nan 8.190 nan 0.000 0.431 81 D N 3.508 123.905 120.400 -0.004 0.000 2.323 81 D HA 0.128 4.768 4.640 0.001 0.000 0.209 81 D C 0.348 176.688 176.300 0.067 0.000 0.973 81 D CA 0.961 54.984 54.000 0.038 0.000 0.874 81 D CB 0.812 41.644 40.800 0.053 0.000 0.930 81 D HN 0.441 nan 8.370 nan 0.000 0.521 82 M N -0.411 119.172 119.600 -0.030 0.000 2.562 82 M HA 0.456 4.936 4.480 0.001 0.000 0.281 82 M C -1.866 174.281 176.300 -0.255 0.000 1.195 82 M CA -0.500 54.719 55.300 -0.134 0.000 0.888 82 M CB 2.749 35.332 32.600 -0.029 0.000 1.731 82 M HN -0.077 nan 8.290 nan 0.000 0.493 83 G N 2.693 111.246 108.800 -0.412 0.000 2.662 83 G HA2 0.730 4.690 3.960 0.001 0.000 0.302 83 G HA3 0.730 4.690 3.960 0.001 0.000 0.302 83 G C -2.251 172.460 174.900 -0.315 0.000 1.389 83 G CA -0.506 44.371 45.100 -0.372 0.000 0.998 83 G HN 0.800 nan 8.290 nan 0.000 0.502 84 I N 1.588 122.040 120.570 -0.196 0.000 2.503 84 I HA 0.582 4.753 4.170 0.001 0.000 0.282 84 I C -0.104 175.990 176.117 -0.040 0.000 1.059 84 I CA -0.460 60.776 61.300 -0.106 0.000 1.081 84 I CB 1.973 39.897 38.000 -0.126 0.000 1.210 84 I HN 0.432 nan 8.210 nan 0.000 0.450 85 S N 4.626 120.318 115.700 -0.014 0.000 2.924 85 S HA 0.332 4.802 4.470 0.001 0.000 0.244 85 S C 0.619 175.140 174.600 -0.132 0.000 0.842 85 S CA 0.310 58.520 58.200 0.017 0.000 1.086 85 S CB 0.051 63.321 63.200 0.118 0.000 1.295 85 S HN 1.142 nan 8.310 nan 0.000 0.500 86 G N 2.204 110.851 108.800 -0.255 0.000 2.305 86 G HA2 -0.249 3.711 3.960 0.001 0.000 0.287 86 G HA3 -0.249 3.711 3.960 0.001 0.000 0.287 86 G C -0.076 174.252 174.900 -0.952 0.000 1.036 86 G CA 0.556 45.092 45.100 -0.941 0.000 0.887 86 G HN 0.654 nan 8.290 nan 0.000 0.505 87 I N 1.131 121.509 120.570 -0.320 0.000 2.396 87 I HA 0.213 4.383 4.170 0.001 0.000 0.289 87 I C 1.009 177.196 176.117 0.117 0.000 1.056 87 I CA -0.264 61.082 61.300 0.075 0.000 1.365 87 I CB 1.008 39.152 38.000 0.240 0.000 1.407 87 I HN 0.023 nan 8.210 nan 0.000 0.509 88 T N 7.260 121.924 114.554 0.183 0.000 2.851 88 T HA 0.381 4.731 4.350 0.001 0.000 0.298 88 T C 0.293 174.962 174.700 -0.051 0.000 0.977 88 T CA -0.265 61.943 62.100 0.180 0.000 1.126 88 T CB 0.350 69.323 68.868 0.175 0.000 0.916 88 T HN 0.265 nan 8.240 nan 0.000 0.529 89 I N 4.230 124.642 120.570 -0.264 0.000 2.452 89 I HA 0.249 4.419 4.170 0.001 0.000 0.287 89 I C 1.051 176.987 176.117 -0.302 0.000 1.079 89 I CA -0.079 60.781 61.300 -0.733 0.000 1.387 89 I CB 0.285 37.922 38.000 -0.605 0.000 1.404 89 I HN 0.679 nan 8.210 nan 0.000 0.522 90 T N -0.062 114.351 114.554 -0.236 0.000 2.906 90 T HA 0.299 4.649 4.350 0.001 0.000 0.295 90 T C 0.396 175.123 174.700 0.046 0.000 1.061 90 T CA -0.851 61.235 62.100 -0.023 0.000 1.000 90 T CB 2.018 70.917 68.868 0.051 0.000 1.103 90 T HN 0.402 nan 8.240 nan 0.000 0.486 91 D N 0.536 120.969 120.400 0.055 0.000 2.149 91 D HA -0.106 4.535 4.640 0.001 0.000 0.198 91 D C 1.684 178.047 176.300 0.105 0.000 0.990 91 D CA 1.469 55.515 54.000 0.076 0.000 0.839 91 D CB 0.072 40.904 40.800 0.053 0.000 0.948 91 D HN 0.860 nan 8.370 nan 0.000 0.460 92 E N 0.281 120.543 120.200 0.103 0.000 2.046 92 E HA -0.109 4.242 4.350 0.001 0.000 0.190 92 E C 2.058 178.757 176.600 0.166 0.000 0.982 92 E CA 0.535 56.998 56.400 0.105 0.000 0.800 92 E CB 0.180 29.928 29.700 0.079 0.000 0.756 92 E HN 0.120 nan 8.360 nan 0.000 0.449 93 R N 0.391 121.051 120.500 0.266 0.000 2.120 93 R HA -0.078 4.263 4.340 0.001 0.000 0.234 93 R C 2.365 178.996 176.300 0.553 0.000 1.123 93 R CA 1.229 57.622 56.100 0.490 0.000 0.975 93 R CB -0.061 30.643 30.300 0.674 0.000 0.866 93 R HN 0.047 nan 8.270 nan 0.000 0.446 94 K N 0.562 121.248 120.400 0.476 0.000 2.209 94 K HA -0.199 4.122 4.320 0.001 0.000 0.204 94 K C 2.026 178.749 176.600 0.204 0.000 1.048 94 K CA 1.318 57.846 56.287 0.401 0.000 0.940 94 K CB 0.065 32.734 32.500 0.281 0.000 0.729 94 K HN 0.280 nan 8.250 nan 0.000 0.451 95 Q N -0.548 119.330 119.800 0.130 0.000 2.079 95 Q HA -0.083 4.257 4.340 0.001 0.000 0.200 95 Q C 1.919 177.893 176.000 -0.044 0.000 0.974 95 Q CA 1.571 57.398 55.803 0.040 0.000 0.840 95 Q CB 0.180 28.932 28.738 0.023 0.000 0.898 95 Q HN 0.131 nan 8.270 nan 0.000 0.430 96 S N -1.043 114.575 115.700 -0.136 0.000 2.456 96 S HA 0.084 4.554 4.470 0.001 0.000 0.224 96 S C -0.334 173.909 174.600 -0.595 0.000 1.035 96 S CA 0.333 58.251 58.200 -0.470 0.000 0.940 96 S CB 0.245 62.956 63.200 -0.816 0.000 0.799 96 S HN 0.214 nan 8.310 nan 0.000 0.508 97 Y N 0.970 121.272 120.300 0.004 0.000 2.570 97 Y HA 0.551 5.101 4.550 0.000 0.000 0.345 97 Y C -0.528 175.311 175.900 -0.101 0.000 1.014 97 Y CA -1.688 56.342 58.100 -0.117 0.000 1.063 97 Y CB 0.788 39.058 38.460 -0.316 0.000 1.272 97 Y HN -0.136 nan 8.280 nan 0.000 0.477 98 D N 0.979 121.425 120.400 0.078 0.000 2.175 98 D HA 0.388 5.029 4.640 0.001 0.000 0.248 98 D C -1.191 175.143 176.300 0.057 0.000 1.047 98 D CA -0.011 54.075 54.000 0.143 0.000 0.883 98 D CB 1.038 41.948 40.800 0.184 0.000 1.180 98 D HN 0.230 nan 8.370 nan 0.000 0.438 99 F N 0.318 120.450 119.950 0.304 0.000 2.522 99 F HA 0.259 4.786 4.527 0.001 0.000 0.324 99 F C 1.186 177.203 175.800 0.361 0.000 1.077 99 F CA -0.828 57.335 58.000 0.272 0.000 0.944 99 F CB 1.416 40.525 39.000 0.182 0.000 1.175 99 F HN 0.141 nan 8.300 nan 0.000 0.468 100 S N 0.431 116.496 115.700 0.607 0.000 2.634 100 S HA 0.219 4.689 4.470 0.001 0.000 0.261 100 S C -0.403 174.409 174.600 0.353 0.000 1.271 100 S CA -1.124 57.381 58.200 0.509 0.000 0.985 100 S CB 0.471 63.973 63.200 0.503 0.000 0.968 100 S HN 0.507 nan 8.310 nan 0.000 0.568 101 D N 2.876 123.428 120.400 0.254 0.000 2.449 101 D HA 0.193 4.834 4.640 0.001 0.000 0.236 101 D C -2.003 174.430 176.300 0.221 0.000 1.149 101 D CA -0.570 53.535 54.000 0.175 0.000 0.878 101 D CB 0.042 40.913 40.800 0.118 0.000 1.198 101 D HN 0.429 nan 8.370 nan 0.000 0.446 102 P HA -0.037 nan 4.420 nan 0.000 0.269 102 P C -0.302 177.148 177.300 0.250 0.000 1.209 102 P CA 0.144 63.334 63.100 0.149 0.000 0.776 102 P CB 0.191 31.895 31.700 0.007 0.000 0.876 103 Y N -0.004 120.494 120.300 0.329 0.000 2.563 103 Y HA 0.641 5.191 4.550 0.000 0.000 0.250 103 Y C -0.708 175.598 175.900 0.677 0.000 1.126 103 Y CA -0.928 57.433 58.100 0.435 0.000 1.231 103 Y CB 0.329 39.109 38.460 0.532 0.000 1.288 103 Y HN 0.130 nan 8.280 nan 0.000 0.537 104 F N 1.381 121.337 119.950 0.009 0.000 2.672 104 F HA 0.413 4.940 4.527 0.001 0.000 0.311 104 F C -1.312 174.324 175.800 -0.274 0.000 1.113 104 F CA -1.173 56.796 58.000 -0.052 0.000 0.996 104 F CB 1.657 40.568 39.000 -0.150 0.000 1.286 104 F HN 0.005 nan 8.300 nan 0.000 0.441 105 E N 3.581 123.461 120.200 -0.533 0.000 2.179 105 E HA 0.814 5.165 4.350 0.001 0.000 0.275 105 E C -1.518 174.759 176.600 -0.538 0.000 0.945 105 E CA -0.597 55.480 56.400 -0.537 0.000 0.792 105 E CB 1.771 31.217 29.700 -0.422 0.000 1.125 105 E HN 0.812 nan 8.360 nan 0.000 0.397 106 A N 2.778 125.300 122.820 -0.496 0.000 2.567 106 A HA 0.761 5.081 4.320 0.001 0.000 0.289 106 A C -0.895 176.552 177.584 -0.229 0.000 1.177 106 A CA -0.509 51.357 52.037 -0.285 0.000 0.694 106 A CB 2.145 20.983 19.000 -0.271 0.000 1.292 106 A HN 0.521 nan 8.150 nan 0.000 0.425 107 T N -0.593 113.890 114.554 -0.119 0.000 2.853 107 T HA 0.489 4.840 4.350 0.001 0.000 0.311 107 T C -1.629 172.999 174.700 -0.121 0.000 1.307 107 T CA -0.477 61.566 62.100 -0.095 0.000 1.019 107 T CB 1.472 70.306 68.868 -0.055 0.000 1.264 107 T HN 0.588 nan 8.240 nan 0.000 0.497 108 Q N 1.713 121.375 119.800 -0.230 0.000 2.327 108 Q HA 0.525 4.865 4.340 0.001 0.000 0.254 108 Q C 0.169 175.729 176.000 -0.733 0.000 0.952 108 Q CA -0.301 55.195 55.803 -0.512 0.000 0.884 108 Q CB 1.333 29.621 28.738 -0.749 0.000 1.224 108 Q HN 0.672 nan 8.270 nan 0.000 0.422 109 V N -1.042 118.572 119.914 -0.500 0.000 3.141 109 V HA 0.655 4.775 4.120 0.001 0.000 0.312 109 V C -0.351 175.625 176.094 -0.196 0.000 1.157 109 V CA -1.187 60.939 62.300 -0.291 0.000 1.041 109 V CB 1.896 33.661 31.823 -0.096 0.000 1.071 109 V HN 0.617 nan 8.190 nan 0.000 0.441 110 I N 2.340 122.900 120.570 -0.015 0.000 2.321 110 I HA 0.430 4.600 4.170 0.001 0.000 0.291 110 I C -0.696 175.427 176.117 0.009 0.000 0.998 110 I CA -0.430 60.892 61.300 0.036 0.000 1.227 110 I CB 1.468 39.546 38.000 0.130 0.000 1.368 110 I HN 0.470 nan 8.210 nan 0.000 0.466 111 L N 9.479 130.691 121.223 -0.018 0.000 2.272 111 L HA 0.660 5.000 4.340 0.001 0.000 0.289 111 L C -0.255 176.600 176.870 -0.026 0.000 1.032 111 L CA -0.179 54.641 54.840 -0.034 0.000 0.810 111 L CB 1.217 43.227 42.059 -0.081 0.000 1.205 111 L HN 0.457 nan 8.230 nan 0.000 0.422 112 V N 1.347 121.252 119.914 -0.014 0.000 3.181 112 V HA 0.606 4.726 4.120 0.001 0.000 0.308 112 V C -0.384 175.706 176.094 -0.006 0.000 1.214 112 V CA -1.372 60.922 62.300 -0.010 0.000 1.053 112 V CB 1.632 33.457 31.823 0.005 0.000 1.069 112 V HN 0.593 nan 8.190 nan 0.000 0.441 113 K N 0.624 121.021 120.400 -0.005 0.000 2.326 113 K HA 0.232 4.552 4.320 0.001 0.000 0.275 113 K C 0.836 177.440 176.600 0.006 0.000 1.018 113 K CA -0.076 56.212 56.287 0.002 0.000 0.962 113 K CB 0.768 33.267 32.500 -0.001 0.000 0.953 113 K HN 0.722 nan 8.250 nan 0.000 0.475 114 Q N 0.571 120.377 119.800 0.010 0.000 2.515 114 Q HA -0.125 4.216 4.340 0.001 0.000 0.215 114 Q C 1.272 177.277 176.000 0.008 0.000 0.983 114 Q CA 1.126 56.936 55.803 0.010 0.000 0.905 114 Q CB 0.034 28.778 28.738 0.011 0.000 0.961 114 Q HN 0.834 nan 8.270 nan 0.000 0.503 115 G N -0.328 108.475 108.800 0.006 0.000 3.337 115 G HA2 0.047 4.008 3.960 0.001 0.000 0.246 115 G HA3 0.047 4.008 3.960 0.001 0.000 0.246 115 G C -0.000 174.902 174.900 0.004 0.000 1.131 115 G CA -0.278 44.824 45.100 0.005 0.000 0.773 115 G HN 0.111 nan 8.290 nan 0.000 0.544 116 S N 1.349 117.052 115.700 0.005 0.000 2.564 116 S HA 0.331 4.802 4.470 0.001 0.000 0.278 116 S C -0.525 174.079 174.600 0.007 0.000 1.333 116 S CA -1.000 57.202 58.200 0.004 0.000 1.048 116 S CB 1.415 64.619 63.200 0.005 0.000 0.900 116 S HN 0.122 nan 8.310 nan 0.000 0.505 117 P HA 0.087 nan 4.420 nan 0.000 0.245 117 P C -0.206 177.100 177.300 0.011 0.000 1.212 117 P CA 0.061 63.165 63.100 0.006 0.000 0.774 117 P CB -0.124 31.577 31.700 0.002 0.000 0.999 118 V N 1.586 121.508 119.914 0.014 0.000 2.446 118 V HA 0.030 4.150 4.120 0.001 0.000 0.276 118 V C 1.445 177.559 176.094 0.033 0.000 1.030 118 V CA 0.658 62.973 62.300 0.025 0.000 1.033 118 V CB 0.453 32.294 31.823 0.030 0.000 0.993 118 V HN 0.086 nan 8.190 nan 0.000 0.477 119 K N 3.220 123.641 120.400 0.035 0.000 2.391 119 K HA 0.227 4.547 4.320 0.001 0.000 0.197 119 K C 0.181 176.809 176.600 0.047 0.000 1.087 119 K CA 0.123 56.431 56.287 0.035 0.000 1.012 119 K CB 0.446 32.961 32.500 0.024 0.000 0.925 119 K HN 0.905 nan 8.250 nan 0.000 0.547 120 N N -2.113 116.621 118.700 0.056 0.000 3.020 120 N HA 0.261 5.001 4.740 0.001 0.000 0.248 120 N C 0.136 175.704 175.510 0.095 0.000 1.480 120 N CA -0.328 52.760 53.050 0.063 0.000 0.874 120 N CB 0.549 39.051 38.487 0.025 0.000 1.433 120 N HN -0.173 nan 8.380 nan 0.000 0.530 121 A N -0.008 122.861 122.820 0.081 0.000 1.940 121 A HA -0.059 4.261 4.320 0.001 0.000 0.219 121 A C 1.706 179.446 177.584 0.260 0.000 1.176 121 A CA 1.362 53.495 52.037 0.160 0.000 0.631 121 A CB -1.157 17.777 19.000 -0.111 0.000 0.814 121 A HN 0.605 nan 8.150 nan 0.000 0.446 122 L N -0.495 120.805 121.223 0.129 0.000 2.275 122 L HA -0.142 4.198 4.340 0.001 0.000 0.215 122 L C 1.225 178.176 176.870 0.135 0.000 1.119 122 L CA 0.874 55.807 54.840 0.154 0.000 0.790 122 L CB -0.522 41.569 42.059 0.053 0.000 0.919 122 L HN 0.260 nan 8.230 nan 0.000 0.443 123 D N 0.043 120.497 120.400 0.090 0.000 2.371 123 D HA -0.030 4.610 4.640 0.001 0.000 0.221 123 D C 1.806 178.108 176.300 0.002 0.000 0.986 123 D CA 0.814 54.839 54.000 0.042 0.000 0.899 123 D CB 0.139 40.959 40.800 0.034 0.000 0.902 123 D HN 0.329 nan 8.370 nan 0.000 0.530 124 L N -0.126 121.093 121.223 -0.006 0.000 2.629 124 L HA 0.107 4.447 4.340 0.001 0.000 0.230 124 L C 0.763 177.354 176.870 -0.466 0.000 1.151 124 L CA -0.308 54.398 54.840 -0.223 0.000 0.924 124 L CB 0.056 41.955 42.059 -0.267 0.000 1.137 124 L HN -0.250 nan 8.230 nan 0.000 0.457 125 K N 1.000 121.288 120.400 -0.187 0.000 2.416 125 K HA 0.297 4.617 4.320 0.001 0.000 0.283 125 K C 1.128 177.631 176.600 -0.163 0.000 1.037 125 K CA 0.868 57.070 56.287 -0.141 0.000 0.995 125 K CB 0.476 33.001 32.500 0.042 0.000 0.938 125 K HN 0.188 nan 8.250 nan 0.000 0.475 126 G N 2.870 111.544 108.800 -0.210 0.000 2.162 126 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 126 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 126 G C -0.164 174.653 174.900 -0.138 0.000 0.976 126 G CA 0.436 45.442 45.100 -0.157 0.000 0.655 126 G HN 0.501 nan 8.290 nan 0.000 0.533 127 K N 0.680 120.966 120.400 -0.190 0.000 2.168 127 K HA 0.675 4.995 4.320 0.001 0.000 0.239 127 K C 0.553 177.090 176.600 -0.105 0.000 0.999 127 K CA 0.115 56.322 56.287 -0.133 0.000 0.900 127 K CB 0.951 33.368 32.500 -0.138 0.000 1.111 127 K HN 0.442 nan 8.250 nan 0.000 0.452 128 T N -1.389 113.140 114.554 -0.041 0.000 2.767 128 T HA 0.643 4.994 4.350 0.001 0.000 0.288 128 T C 0.349 175.053 174.700 0.006 0.000 0.963 128 T CA -0.701 61.404 62.100 0.009 0.000 1.019 128 T CB -0.099 68.788 68.868 0.031 0.000 0.923 128 T HN 0.333 nan 8.240 nan 0.000 0.468 129 I N 2.789 123.375 120.570 0.026 0.000 2.389 129 I HA 0.509 4.680 4.170 0.001 0.000 0.288 129 I C 0.870 177.045 176.117 0.098 0.000 0.999 129 I CA -0.941 60.387 61.300 0.046 0.000 1.129 129 I CB 1.789 39.815 38.000 0.044 0.000 1.288 129 I HN 0.898 nan 8.210 nan 0.000 0.444 130 G N 6.243 115.128 108.800 0.142 0.000 2.327 130 G HA2 0.550 4.510 3.960 0.001 0.000 0.302 130 G HA3 0.550 4.510 3.960 0.001 0.000 0.302 130 G C -0.323 174.709 174.900 0.220 0.000 1.113 130 G CA -0.307 44.971 45.100 0.296 0.000 0.921 130 G HN 0.506 nan 8.290 nan 0.000 0.425 131 V N 0.498 120.541 119.914 0.214 0.000 3.046 131 V HA 0.641 4.762 4.120 0.001 0.000 0.316 131 V C -0.140 176.054 176.094 0.167 0.000 1.104 131 V CA -1.375 61.005 62.300 0.133 0.000 1.006 131 V CB 1.726 33.589 31.823 0.067 0.000 1.058 131 V HN 0.716 nan 8.190 nan 0.000 0.440 132 Q N 1.744 121.585 119.800 0.068 0.000 2.288 132 Q HA 0.271 4.612 4.340 0.001 0.000 0.254 132 Q C 0.085 176.082 176.000 -0.004 0.000 0.932 132 Q CA -0.300 55.512 55.803 0.015 0.000 0.902 132 Q CB 0.810 29.452 28.738 -0.161 0.000 1.203 132 Q HN 0.907 nan 8.270 nan 0.000 0.415 133 N N 2.121 120.845 118.700 0.040 0.000 2.353 133 N HA 0.015 4.755 4.740 0.001 0.000 0.248 133 N C -0.664 174.948 175.510 0.170 0.000 1.240 133 N CA 1.295 54.389 53.050 0.074 0.000 0.862 133 N CB 0.333 38.873 38.487 0.088 0.000 1.086 133 N HN 0.815 nan 8.380 nan 0.000 0.453 134 A N 1.154 124.041 122.820 0.111 0.000 2.560 134 A HA -0.159 4.161 4.320 0.001 0.000 0.299 134 A C 0.381 178.110 177.584 0.242 0.000 1.484 134 A CA 1.374 53.475 52.037 0.107 0.000 0.749 134 A CB -2.595 16.397 19.000 -0.013 0.000 1.072 134 A HN 0.915 nan 8.150 nan 0.000 0.426 135 T N -3.890 110.744 114.554 0.135 0.000 2.926 135 T HA 0.694 5.044 4.350 0.001 0.000 0.289 135 T C 1.252 175.991 174.700 0.065 0.000 1.054 135 T CA 0.317 62.475 62.100 0.096 0.000 1.015 135 T CB 1.343 70.162 68.868 -0.083 0.000 1.167 135 T HN 1.333 nan 8.240 nan 0.000 0.526 136 T N -2.099 112.493 114.554 0.063 0.000 2.962 136 T HA 0.105 4.455 4.350 0.001 0.000 0.270 136 T C 2.173 176.899 174.700 0.043 0.000 1.088 136 T CA 1.021 63.156 62.100 0.059 0.000 1.127 136 T CB -0.952 67.955 68.868 0.065 0.000 0.883 136 T HN 0.849 nan 8.240 nan 0.000 0.493 137 G N 0.832 109.641 108.800 0.016 0.000 2.402 137 G HA2 -0.184 3.776 3.960 0.001 0.000 0.216 137 G HA3 -0.184 3.776 3.960 0.001 0.000 0.216 137 G C 1.508 176.444 174.900 0.060 0.000 1.162 137 G CA 0.695 45.799 45.100 0.007 0.000 0.777 137 G HN 0.583 nan 8.290 nan 0.000 0.539 138 Q N 0.044 119.875 119.800 0.052 0.000 2.084 138 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 138 Q C 2.364 178.411 176.000 0.079 0.000 0.978 138 Q CA 1.676 57.518 55.803 0.064 0.000 0.844 138 Q CB -0.210 28.551 28.738 0.040 0.000 0.898 138 Q HN 0.664 nan 8.270 nan 0.000 0.426 139 E N -0.428 119.813 120.200 0.069 0.000 2.058 139 E HA -0.235 4.116 4.350 0.001 0.000 0.194 139 E C 1.803 178.454 176.600 0.084 0.000 0.997 139 E CA 1.171 57.611 56.400 0.067 0.000 0.801 139 E CB -0.159 29.578 29.700 0.061 0.000 0.746 139 E HN 0.474 nan 8.360 nan 0.000 0.450 140 A N 1.023 123.915 122.820 0.120 0.000 1.898 140 A HA -0.076 4.244 4.320 0.001 0.000 0.216 140 A C 2.374 180.056 177.584 0.163 0.000 1.181 140 A CA 1.748 53.892 52.037 0.179 0.000 0.620 140 A CB -0.728 18.477 19.000 0.342 0.000 0.819 140 A HN 0.410 nan 8.150 nan 0.000 0.442 141 A N -0.260 122.695 122.820 0.226 0.000 1.933 141 A HA -0.157 4.163 4.320 0.001 0.000 0.218 141 A C 1.903 179.661 177.584 0.290 0.000 1.175 141 A CA 1.645 53.894 52.037 0.352 0.000 0.628 141 A CB -0.444 18.760 19.000 0.341 0.000 0.814 141 A HN 0.643 nan 8.150 nan 0.000 0.444 142 E N -0.724 119.574 120.200 0.163 0.000 2.216 142 E HA -0.111 4.239 4.350 0.001 0.000 0.192 142 E C 1.995 178.621 176.600 0.043 0.000 0.988 142 E CA 0.913 57.387 56.400 0.124 0.000 0.834 142 E CB -0.048 29.701 29.700 0.081 0.000 0.772 142 E HN 0.649 nan 8.360 nan 0.000 0.479 143 K N 0.900 121.295 120.400 -0.009 0.000 2.097 143 K HA -0.101 4.219 4.320 0.001 0.000 0.205 143 K C 1.893 178.387 176.600 -0.175 0.000 1.050 143 K CA 0.816 57.064 56.287 -0.064 0.000 0.938 143 K CB 0.151 32.622 32.500 -0.048 0.000 0.718 143 K HN 0.079 nan 8.250 nan 0.000 0.442 144 L N -0.793 120.208 121.223 -0.371 0.000 2.202 144 L HA 0.030 4.370 4.340 0.001 0.000 0.205 144 L C 1.257 177.697 176.870 -0.717 0.000 1.083 144 L CA 0.613 55.004 54.840 -0.749 0.000 0.790 144 L CB 0.069 41.294 42.059 -1.389 0.000 0.942 144 L HN 0.109 nan 8.230 nan 0.000 0.452 145 F N -0.821 119.156 119.950 0.045 0.000 2.784 145 F HA 0.506 5.033 4.527 0.001 0.000 0.323 145 F C 1.212 177.069 175.800 0.095 0.000 1.085 145 F CA -0.082 57.936 58.000 0.030 0.000 1.196 145 F CB -0.168 38.848 39.000 0.027 0.000 1.053 145 F HN 0.004 nan 8.300 nan 0.000 0.578 146 G N 1.459 110.398 108.800 0.232 0.000 2.746 146 G HA2 -0.180 3.781 3.960 0.001 0.000 0.685 146 G HA3 -0.180 3.781 3.960 0.001 0.000 0.685 146 G C -0.606 174.453 174.900 0.266 0.000 1.350 146 G CA -1.140 44.082 45.100 0.204 0.000 0.837 146 G HN 0.160 nan 8.290 nan 0.000 0.564 147 K N 0.309 120.789 120.400 0.133 0.000 2.237 147 K HA 0.613 4.933 4.320 0.001 0.000 0.270 147 K C 0.802 177.386 176.600 -0.028 0.000 1.015 147 K CA 0.642 56.949 56.287 0.034 0.000 0.949 147 K CB 1.165 33.671 32.500 0.011 0.000 0.976 147 K HN 1.811 nan 8.250 nan 0.000 0.472 148 G N 1.251 109.900 108.800 -0.251 0.000 2.341 148 G HA2 -0.009 3.951 3.960 0.001 0.000 0.293 148 G HA3 -0.009 3.951 3.960 0.001 0.000 0.293 148 G C -2.539 172.064 174.900 -0.494 0.000 1.298 148 G CA -0.906 43.996 45.100 -0.329 0.000 0.868 148 G HN 0.357 nan 8.290 nan 0.000 0.540 149 P HA -0.097 nan 4.420 nan 0.000 0.220 149 P C 1.387 178.587 177.300 -0.166 0.000 1.148 149 P CA 1.790 64.791 63.100 -0.166 0.000 0.803 149 P CB -0.328 31.347 31.700 -0.043 0.000 0.782 150 H N -0.501 118.559 119.070 -0.017 0.000 2.489 150 H HA 0.048 4.605 4.556 0.001 0.000 0.293 150 H C 0.786 176.098 175.328 -0.027 0.000 1.066 150 H CA 0.266 56.297 56.048 -0.028 0.000 1.305 150 H CB -0.917 28.821 29.762 -0.040 0.000 1.386 150 H HN 0.184 nan 8.280 nan 0.000 0.551 151 I N 2.993 123.423 120.570 -0.232 0.000 2.304 151 I HA 0.107 4.277 4.170 0.001 0.000 0.291 151 I C -0.220 175.810 176.117 -0.144 0.000 1.018 151 I CA -0.477 60.761 61.300 -0.103 0.000 1.260 151 I CB 1.024 38.976 38.000 -0.080 0.000 1.390 151 I HN -0.103 nan 8.210 nan 0.000 0.475 152 K N 7.211 127.537 120.400 -0.122 0.000 2.263 152 K HA 0.436 4.756 4.320 0.001 0.000 0.272 152 K C -0.692 175.594 176.600 -0.523 0.000 1.033 152 K CA -0.646 55.455 56.287 -0.309 0.000 0.884 152 K CB 1.499 33.877 32.500 -0.204 0.000 1.107 152 K HN 0.421 nan 8.250 nan 0.000 0.460 153 K N 2.752 122.794 120.400 -0.597 0.000 2.185 153 K HA 0.467 4.788 4.320 0.001 0.000 0.269 153 K C -0.592 175.594 176.600 -0.690 0.000 0.987 153 K CA -0.420 55.596 56.287 -0.451 0.000 0.865 153 K CB 0.764 33.138 32.500 -0.210 0.000 1.090 153 K HN 0.255 nan 8.250 nan 0.000 0.450 154 F N 0.401 120.347 119.950 -0.007 0.000 2.577 154 F HA 0.192 4.719 4.527 0.000 0.000 0.318 154 F C 1.448 177.251 175.800 0.005 0.000 1.065 154 F CA -1.010 56.988 58.000 -0.003 0.000 0.929 154 F CB 1.626 40.617 39.000 -0.015 0.000 1.237 154 F HN 0.486 nan 8.300 nan 0.000 0.468 155 E N 0.462 120.789 120.200 0.212 0.000 2.208 155 E HA -0.034 4.317 4.350 0.001 0.000 0.193 155 E C 0.313 176.986 176.600 0.121 0.000 0.988 155 E CA 0.993 57.487 56.400 0.156 0.000 0.828 155 E CB 0.045 29.829 29.700 0.140 0.000 0.763 155 E HN 0.638 nan 8.360 nan 0.000 0.478 156 T N -4.312 110.305 114.554 0.105 0.000 2.907 156 T HA 0.342 4.693 4.350 0.001 0.000 0.292 156 T C 0.860 175.569 174.700 0.017 0.000 1.043 156 T CA -0.332 61.791 62.100 0.038 0.000 1.003 156 T CB 1.517 70.415 68.868 0.050 0.000 1.084 156 T HN -0.170 nan 8.240 nan 0.000 0.483 157 T N 1.200 115.750 114.554 -0.007 0.000 2.915 157 T HA -0.075 4.275 4.350 0.001 0.000 0.269 157 T C 2.069 176.726 174.700 -0.071 0.000 1.071 157 T CA 0.953 63.047 62.100 -0.009 0.000 1.132 157 T CB -0.298 68.623 68.868 0.087 0.000 0.878 157 T HN 0.495 nan 8.240 nan 0.000 0.479 158 V N 1.164 121.056 119.914 -0.037 0.000 2.343 158 V HA -0.138 3.982 4.120 0.001 0.000 0.247 158 V C 2.628 178.643 176.094 -0.133 0.000 1.051 158 V CA 1.317 63.581 62.300 -0.060 0.000 1.036 158 V CB -0.617 31.214 31.823 0.014 0.000 0.654 158 V HN 0.331 nan 8.190 nan 0.000 0.451 159 V N 0.081 119.907 119.914 -0.148 0.000 2.453 159 V HA -0.168 3.952 4.120 0.001 0.000 0.247 159 V C 2.682 178.408 176.094 -0.613 0.000 1.048 159 V CA 1.620 63.754 62.300 -0.277 0.000 1.049 159 V CB -0.977 30.747 31.823 -0.165 0.000 0.672 159 V HN 0.542 nan 8.190 nan 0.000 0.457 160 A N 0.390 122.864 122.820 -0.578 0.000 1.892 160 A HA -0.234 4.086 4.320 0.001 0.000 0.218 160 A C 2.152 179.482 177.584 -0.424 0.000 1.188 160 A CA 2.219 53.883 52.037 -0.621 0.000 0.631 160 A CB -0.602 18.331 19.000 -0.111 0.000 0.822 160 A HN 0.523 nan 8.150 nan 0.000 0.447 161 I N -1.071 119.298 120.570 -0.336 0.000 2.315 161 I HA -0.274 3.896 4.170 0.001 0.000 0.248 161 I C 2.654 178.594 176.117 -0.296 0.000 1.117 161 I CA 1.388 62.475 61.300 -0.355 0.000 1.404 161 I CB -0.305 37.365 38.000 -0.550 0.000 1.071 161 I HN 0.336 nan 8.210 nan 0.000 0.419 162 M N -0.175 119.261 119.600 -0.273 0.000 2.229 162 M HA -0.163 4.317 4.480 0.001 0.000 0.264 162 M C 2.033 178.215 176.300 -0.197 0.000 1.063 162 M CA 1.422 56.606 55.300 -0.193 0.000 1.114 162 M CB -0.196 32.307 32.600 -0.162 0.000 1.387 162 M HN 0.126 nan 8.290 nan 0.000 0.420 163 E N 0.179 120.196 120.200 -0.305 0.000 2.285 163 E HA -0.106 4.244 4.350 0.001 0.000 0.194 163 E C 1.891 178.419 176.600 -0.120 0.000 0.997 163 E CA 0.782 57.051 56.400 -0.217 0.000 0.845 163 E CB -0.100 29.415 29.700 -0.308 0.000 0.782 163 E HN 0.375 nan 8.360 nan 0.000 0.491 164 L N 0.560 121.698 121.223 -0.142 0.000 2.044 164 L HA -0.086 4.254 4.340 0.001 0.000 0.205 164 L C 2.192 179.021 176.870 -0.069 0.000 1.075 164 L CA 1.289 56.074 54.840 -0.092 0.000 0.747 164 L CB -0.445 41.544 42.059 -0.116 0.000 0.903 164 L HN 0.041 nan 8.230 nan 0.000 0.435 165 L N 0.406 121.581 121.223 -0.079 0.000 2.042 165 L HA -0.211 4.129 4.340 0.001 0.000 0.210 165 L C 1.892 178.745 176.870 -0.028 0.000 1.076 165 L CA 1.606 56.422 54.840 -0.040 0.000 0.749 165 L CB -0.932 41.112 42.059 -0.025 0.000 0.893 165 L HN 0.557 nan 8.230 nan 0.000 0.432 166 N N -0.133 118.545 118.700 -0.037 0.000 2.398 166 N HA 0.029 4.769 4.740 0.001 0.000 0.188 166 N C 1.195 176.697 175.510 -0.014 0.000 1.122 166 N CA 0.796 53.833 53.050 -0.022 0.000 0.866 166 N CB 0.371 38.843 38.487 -0.025 0.000 0.970 166 N HN 0.253 nan 8.380 nan 0.000 0.462 167 G N -1.652 107.138 108.800 -0.017 0.000 2.157 167 G HA2 -0.234 3.727 3.960 0.001 0.000 0.248 167 G HA3 -0.234 3.727 3.960 0.001 0.000 0.248 167 G C 0.960 175.862 174.900 0.003 0.000 0.979 167 G CA 0.234 45.330 45.100 -0.007 0.000 0.650 167 G HN 0.670 nan 8.290 nan 0.000 0.529 168 G N -0.561 108.242 108.800 0.005 0.000 2.408 168 G HA2 0.373 4.334 3.960 0.001 0.000 0.217 168 G HA3 0.373 4.334 3.960 0.001 0.000 0.217 168 G C 0.995 175.926 174.900 0.053 0.000 1.150 168 G CA 2.253 47.374 45.100 0.034 0.000 0.776 168 G HN 1.776 nan 8.290 nan 0.000 0.542 169 V N -3.498 116.440 119.914 0.040 0.000 3.046 169 V HA 0.585 4.706 4.120 0.001 0.000 0.316 169 V C 0.104 176.206 176.094 0.012 0.000 1.104 169 V CA -0.772 61.556 62.300 0.047 0.000 1.006 169 V CB 2.056 33.933 31.823 0.089 0.000 1.058 169 V HN -0.043 nan 8.190 nan 0.000 0.440 170 D N 1.241 121.645 120.400 0.006 0.000 2.271 170 D HA 0.428 5.068 4.640 0.001 0.000 0.206 170 D C 0.650 176.944 176.300 -0.010 0.000 0.967 170 D CA 1.700 55.695 54.000 -0.009 0.000 0.867 170 D CB 1.025 41.811 40.800 -0.023 0.000 0.960 170 D HN 0.988 nan 8.370 nan 0.000 0.509 171 A N -0.082 122.736 122.820 -0.004 0.000 2.606 171 A HA 0.571 4.891 4.320 0.001 0.000 0.293 171 A C -1.344 176.246 177.584 0.010 0.000 1.082 171 A CA -0.551 51.486 52.037 0.001 0.000 0.685 171 A CB 1.742 20.749 19.000 0.013 0.000 1.284 171 A HN -0.115 nan 8.150 nan 0.000 0.408 172 V N 1.755 121.665 119.914 -0.007 0.000 2.495 172 V HA 0.446 4.566 4.120 0.001 0.000 0.298 172 V C -0.548 175.541 176.094 -0.008 0.000 1.031 172 V CA -0.227 62.068 62.300 -0.009 0.000 0.871 172 V CB 1.519 33.301 31.823 -0.068 0.000 0.988 172 V HN 0.672 nan 8.190 nan 0.000 0.432 173 I N 4.354 124.930 120.570 0.010 0.000 2.307 173 I HA 0.529 4.700 4.170 0.001 0.000 0.289 173 I C 0.193 176.276 176.117 -0.057 0.000 1.021 173 I CA 0.294 61.571 61.300 -0.038 0.000 1.224 173 I CB 1.509 39.513 38.000 0.007 0.000 1.376 173 I HN 0.674 nan 8.210 nan 0.000 0.470 174 T N 3.309 117.810 114.554 -0.088 0.000 2.787 174 T HA 0.277 4.627 4.350 0.001 0.000 0.297 174 T C -1.194 173.477 174.700 -0.047 0.000 1.221 174 T CA -0.668 61.408 62.100 -0.039 0.000 1.006 174 T CB 1.442 70.306 68.868 -0.007 0.000 1.328 174 T HN 0.386 nan 8.240 nan 0.000 0.509 175 D N 2.514 122.946 120.400 0.054 0.000 2.443 175 D HA 0.108 4.748 4.640 0.001 0.000 0.239 175 D C 1.520 177.840 176.300 0.034 0.000 1.136 175 D CA -0.015 54.036 54.000 0.086 0.000 0.879 175 D CB 0.655 41.629 40.800 0.291 0.000 1.195 175 D HN 0.583 nan 8.370 nan 0.000 0.443 176 N N 1.974 120.692 118.700 0.031 0.000 2.104 176 N HA -0.249 4.491 4.740 0.001 0.000 0.190 176 N C 1.361 176.909 175.510 0.064 0.000 1.024 176 N CA 1.573 54.636 53.050 0.023 0.000 0.853 176 N CB -0.473 38.020 38.487 0.010 0.000 1.008 176 N HN 0.381 nan 8.380 nan 0.000 0.424 177 A N 0.578 123.492 122.820 0.155 0.000 2.066 177 A HA 0.118 4.439 4.320 0.001 0.000 0.218 177 A C 2.475 180.085 177.584 0.043 0.000 1.157 177 A CA 0.918 53.071 52.037 0.192 0.000 0.670 177 A CB -0.396 18.848 19.000 0.407 0.000 0.804 177 A HN 0.191 nan 8.150 nan 0.000 0.453 178 V N -0.551 119.344 119.914 -0.031 0.000 2.446 178 V HA -0.111 4.010 4.120 0.001 0.000 0.244 178 V C 2.998 179.022 176.094 -0.116 0.000 1.039 178 V CA 1.606 63.772 62.300 -0.223 0.000 1.045 178 V CB -0.968 30.529 31.823 -0.543 0.000 0.681 178 V HN 0.561 nan 8.190 nan 0.000 0.459 179 A N 0.570 123.348 122.820 -0.070 0.000 1.877 179 A HA -0.208 4.112 4.320 0.001 0.000 0.216 179 A C 2.059 179.652 177.584 0.016 0.000 1.186 179 A CA 1.963 53.979 52.037 -0.035 0.000 0.620 179 A CB -0.664 18.310 19.000 -0.044 0.000 0.822 179 A HN 0.568 nan 8.150 nan 0.000 0.443 180 N N -0.285 118.423 118.700 0.012 0.000 2.166 180 N HA -0.164 4.577 4.740 0.001 0.000 0.186 180 N C 1.699 177.213 175.510 0.006 0.000 1.019 180 N CA 1.645 54.708 53.050 0.022 0.000 0.856 180 N CB -0.362 38.147 38.487 0.037 0.000 0.993 180 N HN 0.668 nan 8.380 nan 0.000 0.426 181 E N 0.003 120.188 120.200 -0.025 0.000 2.150 181 E HA -0.145 4.205 4.350 0.001 0.000 0.193 181 E C 1.833 178.387 176.600 -0.077 0.000 0.985 181 E CA 0.832 57.181 56.400 -0.086 0.000 0.814 181 E CB -0.273 29.319 29.700 -0.180 0.000 0.752 181 E HN 0.456 nan 8.360 nan 0.000 0.466 182 Y N -0.465 119.752 120.300 -0.138 0.000 2.184 182 Y HA -0.137 4.413 4.550 0.001 0.000 0.290 182 Y C 2.035 177.883 175.900 -0.087 0.000 1.129 182 Y CA 1.502 59.528 58.100 -0.122 0.000 1.144 182 Y CB -0.090 38.300 38.460 -0.117 0.000 0.995 182 Y HN -0.067 nan 8.280 nan 0.000 0.513 183 V N 0.683 120.675 119.914 0.129 0.000 2.407 183 V HA -0.298 3.822 4.120 0.001 0.000 0.248 183 V C 2.260 178.338 176.094 -0.026 0.000 1.055 183 V CA 2.266 64.604 62.300 0.064 0.000 1.049 183 V CB -0.661 31.198 31.823 0.059 0.000 0.662 183 V HN 0.262 nan 8.190 nan 0.000 0.455 184 K N 1.026 121.399 120.400 -0.045 0.000 2.062 184 K HA -0.097 4.224 4.320 0.001 0.000 0.205 184 K C 1.716 178.253 176.600 -0.106 0.000 1.051 184 K CA 1.645 57.895 56.287 -0.063 0.000 0.941 184 K CB -0.391 32.078 32.500 -0.052 0.000 0.719 184 K HN 0.423 nan 8.250 nan 0.000 0.440 185 N N 0.684 119.285 118.700 -0.166 0.000 2.409 185 N HA -0.034 4.707 4.740 0.001 0.000 0.179 185 N C -0.504 174.853 175.510 -0.255 0.000 1.032 185 N CA 0.646 53.570 53.050 -0.211 0.000 0.898 185 N CB 0.110 38.440 38.487 -0.262 0.000 0.971 185 N HN 0.246 nan 8.380 nan 0.000 0.441 186 N N 0.713 119.232 118.700 -0.302 0.000 2.841 186 N HA 0.167 4.907 4.740 0.001 0.000 0.257 186 N C -2.208 173.225 175.510 -0.128 0.000 1.396 186 N CA -0.874 52.009 53.050 -0.278 0.000 0.823 186 N CB 2.149 40.322 38.487 -0.524 0.000 1.162 186 N HN 0.129 nan 8.380 nan 0.000 0.503 187 P HA -0.088 nan 4.420 nan 0.000 0.225 187 P C 0.930 178.213 177.300 -0.028 0.000 1.156 187 P CA 0.919 63.994 63.100 -0.042 0.000 0.787 187 P CB 0.278 31.954 31.700 -0.039 0.000 0.802 188 N N 0.887 119.564 118.700 -0.039 0.000 2.289 188 N HA -0.149 4.592 4.740 0.001 0.000 0.184 188 N C 1.246 176.753 175.510 -0.006 0.000 1.016 188 N CA 1.085 54.120 53.050 -0.024 0.000 0.872 188 N CB -0.641 37.826 38.487 -0.033 0.000 0.973 188 N HN 0.150 nan 8.380 nan 0.000 0.433 189 K N 0.569 120.973 120.400 0.006 0.000 2.365 189 K HA 0.068 4.388 4.320 0.001 0.000 0.197 189 K C 0.098 176.722 176.600 0.040 0.000 1.042 189 K CA -0.006 56.307 56.287 0.043 0.000 0.987 189 K CB 0.119 32.689 32.500 0.118 0.000 0.779 189 K HN 0.080 nan 8.250 nan 0.000 0.484 190 K N 0.975 121.392 120.400 0.028 0.000 3.419 190 K HA -0.172 4.148 4.320 0.001 0.000 0.272 190 K C -0.372 176.246 176.600 0.030 0.000 0.973 190 K CA 0.543 56.844 56.287 0.022 0.000 0.749 190 K CB -2.165 30.343 32.500 0.013 0.000 1.403 190 K HN 0.228 nan 8.250 nan 0.000 0.456 191 L N 0.594 121.845 121.223 0.047 0.000 2.334 191 L HA 0.402 4.743 4.340 0.001 0.000 0.270 191 L C 0.833 177.724 176.870 0.034 0.000 1.018 191 L CA -0.788 54.077 54.840 0.043 0.000 0.811 191 L CB 1.575 43.675 42.059 0.068 0.000 1.271 191 L HN 0.290 nan 8.230 nan 0.000 0.443 192 Q N 0.369 120.183 119.800 0.023 0.000 2.397 192 Q HA 0.609 4.949 4.340 0.001 0.000 0.275 192 Q C -1.634 174.377 176.000 0.019 0.000 1.090 192 Q CA -0.938 54.878 55.803 0.022 0.000 0.809 192 Q CB 2.481 31.230 28.738 0.019 0.000 1.362 192 Q HN 0.292 nan 8.270 nan 0.000 0.431 193 V N 3.333 123.259 119.914 0.021 0.000 2.385 193 V HA 0.256 4.377 4.120 0.001 0.000 0.269 193 V C -0.333 175.779 176.094 0.030 0.000 1.043 193 V CA -0.603 61.708 62.300 0.019 0.000 0.906 193 V CB 0.924 32.757 31.823 0.016 0.000 0.995 193 V HN 0.701 nan 8.190 nan 0.000 0.467 194 I N 5.050 125.644 120.570 0.041 0.000 2.297 194 I HA 0.382 4.552 4.170 0.001 0.000 0.291 194 I C 0.570 176.743 176.117 0.093 0.000 1.033 194 I CA -0.282 61.056 61.300 0.063 0.000 1.253 194 I CB 0.927 38.970 38.000 0.072 0.000 1.396 194 I HN 0.654 nan 8.210 nan 0.000 0.476 195 E N 4.474 124.726 120.200 0.087 0.000 2.266 195 E HA 0.254 4.604 4.350 0.001 0.000 0.277 195 E C -0.731 175.958 176.600 0.150 0.000 1.018 195 E CA -0.395 56.075 56.400 0.118 0.000 0.840 195 E CB 1.690 31.435 29.700 0.074 0.000 1.082 195 E HN 0.301 nan 8.360 nan 0.000 0.395 196 D N 3.284 123.833 120.400 0.248 0.000 2.363 196 D HA 0.151 4.792 4.640 0.001 0.000 0.258 196 D C -1.952 174.427 176.300 0.132 0.000 1.259 196 D CA -2.076 52.017 54.000 0.155 0.000 0.921 196 D CB 1.097 41.949 40.800 0.085 0.000 1.201 196 D HN 0.124 nan 8.370 nan 0.000 0.524 197 P HA -0.094 nan 4.420 nan 0.000 0.226 197 P C 1.240 178.539 177.300 -0.002 0.000 1.153 197 P CA 0.474 63.607 63.100 0.055 0.000 0.777 197 P CB 0.739 32.459 31.700 0.032 0.000 0.794 198 K N 0.163 120.538 120.400 -0.041 0.000 2.097 198 K HA -0.019 4.301 4.320 0.001 0.000 0.205 198 K C 1.786 178.302 176.600 -0.141 0.000 1.050 198 K CA 1.210 57.451 56.287 -0.076 0.000 0.938 198 K CB -0.190 32.266 32.500 -0.074 0.000 0.718 198 K HN -0.025 nan 8.250 nan 0.000 0.442 199 N N -1.063 117.478 118.700 -0.265 0.000 2.250 199 N HA 0.064 4.804 4.740 0.001 0.000 0.190 199 N C -0.910 174.264 175.510 -0.560 0.000 1.116 199 N CA 0.250 53.017 53.050 -0.473 0.000 0.881 199 N CB 0.684 38.759 38.487 -0.686 0.000 1.006 199 N HN -0.032 nan 8.380 nan 0.000 0.491 200 F N 1.006 120.944 119.950 -0.020 0.000 2.460 200 F HA 0.576 5.103 4.527 0.000 0.000 0.341 200 F C 0.516 176.297 175.800 -0.032 0.000 1.130 200 F CA -1.557 56.431 58.000 -0.021 0.000 0.962 200 F CB 1.028 40.022 39.000 -0.009 0.000 1.171 200 F HN -0.207 nan 8.300 nan 0.000 0.436 201 A N 1.747 124.652 122.820 0.142 0.000 2.272 201 A HA 0.626 4.946 4.320 0.001 0.000 0.275 201 A C 0.267 177.853 177.584 0.004 0.000 1.096 201 A CA -0.500 51.569 52.037 0.053 0.000 0.822 201 A CB 0.166 19.188 19.000 0.036 0.000 1.088 201 A HN 0.653 nan 8.150 nan 0.000 0.495 202 S N 0.366 116.032 115.700 -0.057 0.000 2.562 202 S HA 0.293 4.763 4.470 0.001 0.000 0.281 202 S C -0.074 174.357 174.600 -0.282 0.000 1.333 202 S CA -0.030 58.048 58.200 -0.203 0.000 1.052 202 S CB 0.277 63.340 63.200 -0.228 0.000 0.884 202 S HN 0.627 nan 8.310 nan 0.000 0.506 203 E N 0.569 120.496 120.200 -0.454 0.000 2.312 203 E HA 0.501 4.852 4.350 0.001 0.000 0.267 203 E C -1.636 174.548 176.600 -0.694 0.000 0.894 203 E CA -0.650 55.527 56.400 -0.371 0.000 0.773 203 E CB 1.617 31.227 29.700 -0.150 0.000 1.241 203 E HN 0.571 nan 8.360 nan 0.000 0.432 204 Y N 0.407 120.645 120.300 -0.104 0.000 2.442 204 Y HA 0.328 4.879 4.550 0.001 0.000 0.344 204 Y C -0.820 175.048 175.900 -0.054 0.000 0.976 204 Y CA -1.082 56.931 58.100 -0.146 0.000 1.040 204 Y CB 0.993 39.387 38.460 -0.110 0.000 1.228 204 Y HN 0.418 nan 8.280 nan 0.000 0.451 205 Y N 1.309 121.557 120.300 -0.086 0.000 2.309 205 Y HA 0.619 5.170 4.550 0.001 0.000 0.327 205 Y C 0.698 176.424 175.900 -0.289 0.000 1.172 205 Y CA -1.541 56.380 58.100 -0.300 0.000 1.280 205 Y CB 1.189 39.241 38.460 -0.679 0.000 1.234 205 Y HN 0.695 nan 8.280 nan 0.000 0.512 206 G N 2.282 111.207 108.800 0.208 0.000 2.620 206 G HA2 0.555 4.516 3.960 0.001 0.000 0.301 206 G HA3 0.555 4.516 3.960 0.001 0.000 0.301 206 G C -1.148 174.088 174.900 0.560 0.000 1.347 206 G CA -1.163 44.209 45.100 0.453 0.000 0.971 206 G HN 0.491 nan 8.290 nan 0.000 0.488 207 M N 1.236 121.102 119.600 0.444 0.000 2.239 207 M HA 0.276 4.756 4.480 0.001 0.000 0.348 207 M C 0.092 176.151 176.300 -0.403 0.000 1.239 207 M CA 0.211 55.501 55.300 -0.016 0.000 1.114 207 M CB 1.123 33.633 32.600 -0.151 0.000 1.641 207 M HN 0.416 nan 8.290 nan 0.000 0.453 208 I N 2.712 122.871 120.570 -0.685 0.000 2.525 208 I HA 0.559 4.730 4.170 0.001 0.000 0.301 208 I C -1.420 174.041 176.117 -1.093 0.000 0.992 208 I CA -0.548 60.219 61.300 -0.889 0.000 1.162 208 I CB 0.925 38.420 38.000 -0.842 0.000 1.332 208 I HN 0.504 nan 8.210 nan 0.000 0.458 209 F N 5.270 125.046 119.950 -0.290 0.000 2.613 209 F HA 0.552 5.079 4.527 0.001 0.000 0.314 209 F C -2.385 173.368 175.800 -0.078 0.000 1.075 209 F CA -2.420 55.489 58.000 -0.152 0.000 0.945 209 F CB 0.983 39.931 39.000 -0.087 0.000 1.310 209 F HN 0.226 nan 8.300 nan 0.000 0.467 210 P HA 0.043 nan 4.420 nan 0.000 0.269 210 P C -0.784 176.577 177.300 0.102 0.000 1.215 210 P CA -0.379 62.801 63.100 0.134 0.000 0.780 210 P CB 0.568 32.315 31.700 0.078 0.000 0.898 211 K N 3.126 123.553 120.400 0.045 0.000 2.524 211 K HA -0.029 4.291 4.320 0.001 0.000 0.279 211 K C 0.387 176.994 176.600 0.011 0.000 0.993 211 K CA 0.696 56.993 56.287 0.018 0.000 1.030 211 K CB -0.835 31.648 32.500 -0.029 0.000 0.891 211 K HN 0.412 nan 8.250 nan 0.000 0.488 212 N N 0.817 119.521 118.700 0.006 0.000 2.776 212 N HA -0.213 4.528 4.740 0.001 0.000 0.250 212 N C -0.962 174.529 175.510 -0.032 0.000 1.112 212 N CA 1.124 54.166 53.050 -0.014 0.000 0.733 212 N CB -1.755 36.724 38.487 -0.013 0.000 1.097 212 N HN 0.533 nan 8.380 nan 0.000 0.558 213 S N 0.808 116.485 115.700 -0.038 0.000 2.549 213 S HA 0.062 4.533 4.470 0.001 0.000 0.283 213 S C 1.571 176.078 174.600 -0.154 0.000 1.320 213 S CA -0.154 58.000 58.200 -0.076 0.000 1.058 213 S CB 0.828 63.998 63.200 -0.051 0.000 0.882 213 S HN 0.261 nan 8.310 nan 0.000 0.498 214 E N 5.321 125.449 120.200 -0.119 0.000 2.347 214 E HA -0.105 4.246 4.350 0.001 0.000 0.196 214 E C 1.592 178.083 176.600 -0.182 0.000 1.008 214 E CA 0.863 57.191 56.400 -0.120 0.000 0.852 214 E CB -0.389 29.270 29.700 -0.068 0.000 0.783 214 E HN 0.769 nan 8.360 nan 0.000 0.505 215 L N 0.508 121.577 121.223 -0.255 0.000 2.313 215 L HA 0.008 4.348 4.340 0.001 0.000 0.214 215 L C 2.783 179.291 176.870 -0.602 0.000 1.119 215 L CA 0.682 55.337 54.840 -0.308 0.000 0.809 215 L CB -0.380 41.587 42.059 -0.154 0.000 0.933 215 L HN 0.066 nan 8.230 nan 0.000 0.449 216 K N 0.866 120.708 120.400 -0.930 0.000 2.001 216 K HA -0.250 4.070 4.320 0.001 0.000 0.214 216 K C 2.141 178.524 176.600 -0.362 0.000 1.050 216 K CA 1.835 57.525 56.287 -0.995 0.000 0.934 216 K CB -0.154 31.971 32.500 -0.625 0.000 0.718 216 K HN 0.282 nan 8.250 nan 0.000 0.443 217 A N 1.183 123.868 122.820 -0.224 0.000 1.972 217 A HA -0.171 4.149 4.320 0.001 0.000 0.219 217 A C 1.881 179.422 177.584 -0.071 0.000 1.169 217 A CA 1.617 53.592 52.037 -0.103 0.000 0.635 217 A CB -0.295 18.658 19.000 -0.078 0.000 0.810 217 A HN 0.338 nan 8.150 nan 0.000 0.446 218 K N -0.618 119.726 120.400 -0.094 0.000 2.097 218 K HA -0.014 4.306 4.320 0.001 0.000 0.205 218 K C 1.773 178.365 176.600 -0.013 0.000 1.050 218 K CA 1.264 57.522 56.287 -0.047 0.000 0.938 218 K CB -0.180 32.290 32.500 -0.050 0.000 0.718 218 K HN 0.319 nan 8.250 nan 0.000 0.442 219 V N 1.639 121.547 119.914 -0.010 0.000 2.488 219 V HA -0.181 3.939 4.120 0.001 0.000 0.246 219 V C 1.496 177.649 176.094 0.100 0.000 1.046 219 V CA 1.635 63.987 62.300 0.088 0.000 1.053 219 V CB -0.317 31.671 31.823 0.274 0.000 0.679 219 V HN 0.232 nan 8.190 nan 0.000 0.458 220 D N 0.081 120.527 120.400 0.077 0.000 2.104 220 D HA -0.204 4.437 4.640 0.001 0.000 0.194 220 D C 2.171 178.504 176.300 0.056 0.000 0.994 220 D CA 1.698 55.746 54.000 0.082 0.000 0.830 220 D CB -0.077 40.757 40.800 0.056 0.000 0.959 220 D HN 0.528 nan 8.370 nan 0.000 0.452 221 E N 0.686 120.905 120.200 0.032 0.000 2.072 221 E HA -0.044 4.307 4.350 0.001 0.000 0.191 221 E C 1.854 178.474 176.600 0.033 0.000 0.985 221 E CA 1.394 57.810 56.400 0.025 0.000 0.801 221 E CB -0.294 29.413 29.700 0.012 0.000 0.750 221 E HN 0.136 nan 8.360 nan 0.000 0.452 222 A N 0.502 123.343 122.820 0.036 0.000 1.930 222 A HA -0.094 4.226 4.320 0.001 0.000 0.217 222 A C 2.168 179.785 177.584 0.054 0.000 1.175 222 A CA 1.400 53.460 52.037 0.039 0.000 0.627 222 A CB -0.737 18.282 19.000 0.032 0.000 0.815 222 A HN 0.397 nan 8.150 nan 0.000 0.443 223 L N -0.167 121.097 121.223 0.070 0.000 2.093 223 L HA -0.105 4.235 4.340 0.001 0.000 0.208 223 L C 2.152 179.067 176.870 0.074 0.000 1.085 223 L CA 2.095 56.989 54.840 0.091 0.000 0.755 223 L CB -0.470 41.663 42.059 0.123 0.000 0.904 223 L HN 0.325 nan 8.230 nan 0.000 0.435 224 K N -0.597 119.835 120.400 0.054 0.000 2.097 224 K HA -0.187 4.134 4.320 0.001 0.000 0.206 224 K C 2.066 178.691 176.600 0.042 0.000 1.049 224 K CA 1.389 57.697 56.287 0.036 0.000 0.933 224 K CB -0.409 32.107 32.500 0.027 0.000 0.717 224 K HN 0.477 nan 8.250 nan 0.000 0.442 225 N N 0.997 119.725 118.700 0.046 0.000 2.104 225 N HA -0.155 4.585 4.740 0.001 0.000 0.190 225 N C 1.703 177.253 175.510 0.066 0.000 1.024 225 N CA 1.271 54.350 53.050 0.048 0.000 0.853 225 N CB 0.122 38.635 38.487 0.043 0.000 1.008 225 N HN -0.053 nan 8.380 nan 0.000 0.424 226 V N 1.534 121.499 119.914 0.084 0.000 2.427 226 V HA -0.166 3.954 4.120 0.001 0.000 0.248 226 V C 2.342 178.535 176.094 0.165 0.000 1.051 226 V CA 1.124 63.497 62.300 0.122 0.000 1.048 226 V CB -0.285 31.620 31.823 0.138 0.000 0.666 226 V HN 0.281 nan 8.190 nan 0.000 0.456 227 I N 0.449 121.097 120.570 0.130 0.000 2.233 227 I HA -0.151 4.019 4.170 0.001 0.000 0.243 227 I C 2.248 178.414 176.117 0.083 0.000 1.093 227 I CA 1.285 62.645 61.300 0.101 0.000 1.380 227 I CB -0.501 37.476 38.000 -0.037 0.000 1.067 227 I HN 0.321 nan 8.210 nan 0.000 0.413 228 N N 0.745 119.480 118.700 0.057 0.000 2.244 228 N HA -0.143 4.597 4.740 0.001 0.000 0.183 228 N C 1.980 177.524 175.510 0.056 0.000 1.016 228 N CA 1.679 54.756 53.050 0.046 0.000 0.866 228 N CB -0.469 38.038 38.487 0.034 0.000 0.980 228 N HN 0.386 nan 8.380 nan 0.000 0.430 229 S N -1.061 114.679 115.700 0.068 0.000 2.453 229 S HA 0.136 4.606 4.470 0.001 0.000 0.231 229 S C 1.572 176.219 174.600 0.079 0.000 1.005 229 S CA 0.879 59.119 58.200 0.066 0.000 0.949 229 S CB -0.139 63.100 63.200 0.066 0.000 0.774 229 S HN 0.445 nan 8.310 nan 0.000 0.510 230 G N 1.060 109.923 108.800 0.106 0.000 2.159 230 G HA2 -0.282 3.678 3.960 0.001 0.000 0.227 230 G HA3 -0.282 3.678 3.960 0.001 0.000 0.227 230 G C 0.721 175.710 174.900 0.149 0.000 0.986 230 G CA 0.502 45.677 45.100 0.124 0.000 0.651 230 G HN 0.550 nan 8.290 nan 0.000 0.523 231 K N 0.055 120.544 120.400 0.149 0.000 2.057 231 K HA 0.051 4.372 4.320 0.001 0.000 0.206 231 K C 1.892 178.610 176.600 0.196 0.000 1.050 231 K CA 1.887 58.261 56.287 0.144 0.000 0.935 231 K CB -0.520 32.048 32.500 0.114 0.000 0.715 231 K HN 0.536 nan 8.250 nan 0.000 0.439 232 Y N 0.608 120.992 120.300 0.140 0.000 2.097 232 Y HA -0.270 4.280 4.550 0.001 0.000 0.282 232 Y C 2.371 178.458 175.900 0.312 0.000 1.152 232 Y CA 2.585 60.813 58.100 0.215 0.000 1.136 232 Y CB -0.864 37.727 38.460 0.219 0.000 0.975 232 Y HN 0.216 nan 8.280 nan 0.000 0.498 233 T N -0.775 114.034 114.554 0.424 0.000 2.881 233 T HA -0.195 4.155 4.350 0.001 0.000 0.270 233 T C 1.594 176.452 174.700 0.263 0.000 1.068 233 T CA 1.941 64.240 62.100 0.330 0.000 1.131 233 T CB -0.322 68.695 68.868 0.247 0.000 0.871 233 T HN 0.580 nan 8.240 nan 0.000 0.479 234 E N 0.002 120.322 120.200 0.200 0.000 2.072 234 E HA 0.053 4.403 4.350 0.001 0.000 0.190 234 E C 2.084 178.781 176.600 0.162 0.000 0.982 234 E CA 1.130 57.621 56.400 0.152 0.000 0.803 234 E CB -0.118 29.645 29.700 0.105 0.000 0.755 234 E HN 0.585 nan 8.360 nan 0.000 0.453 235 I N -0.177 120.495 120.570 0.170 0.000 2.252 235 I HA -0.256 3.915 4.170 0.001 0.000 0.245 235 I C 2.084 178.513 176.117 0.520 0.000 1.102 235 I CA 0.979 62.417 61.300 0.229 0.000 1.385 235 I CB -0.240 37.772 38.000 0.020 0.000 1.064 235 I HN 0.160 nan 8.210 nan 0.000 0.414 236 Y N 1.952 122.500 120.300 0.412 0.000 2.145 236 Y HA -0.269 4.281 4.550 0.001 0.000 0.286 236 Y C 2.562 178.751 175.900 0.482 0.000 1.145 236 Y CA 1.723 60.194 58.100 0.618 0.000 1.148 236 Y CB -0.015 38.637 38.460 0.319 0.000 0.981 236 Y HN -0.037 nan 8.280 nan 0.000 0.507 237 K N 0.153 120.847 120.400 0.491 0.000 2.097 237 K HA -0.230 4.090 4.320 0.001 0.000 0.206 237 K C 2.190 178.868 176.600 0.130 0.000 1.049 237 K CA 1.531 57.998 56.287 0.300 0.000 0.933 237 K CB -0.185 32.437 32.500 0.204 0.000 0.717 237 K HN 0.266 nan 8.250 nan 0.000 0.442 238 K N -0.053 120.376 120.400 0.048 0.000 2.057 238 K HA -0.176 4.145 4.320 0.001 0.000 0.207 238 K C 1.422 177.782 176.600 -0.400 0.000 1.049 238 K CA 1.541 57.689 56.287 -0.232 0.000 0.931 238 K CB -0.010 32.265 32.500 -0.375 0.000 0.714 238 K HN 0.220 nan 8.250 nan 0.000 0.440 239 W N -1.315 119.910 121.300 -0.125 0.000 2.907 239 W HA 0.177 4.837 4.660 0.001 0.000 0.271 239 W C 0.932 176.951 176.519 -0.833 0.000 1.253 239 W CA -0.468 56.580 57.345 -0.495 0.000 1.501 239 W CB 0.436 29.516 29.460 -0.633 0.000 1.047 239 W HN -0.038 nan 8.180 nan 0.000 0.610 240 F N -0.736 119.222 119.950 0.013 0.000 2.746 240 F HA 0.388 4.916 4.527 0.001 0.000 0.320 240 F C 1.772 177.577 175.800 0.008 0.000 1.097 240 F CA 0.340 58.292 58.000 -0.080 0.000 1.195 240 F CB 0.177 38.972 39.000 -0.342 0.000 1.056 240 F HN -0.090 nan 8.300 nan 0.000 0.562 241 G N 1.738 110.628 108.800 0.151 0.000 2.168 241 G HA2 -0.309 3.652 3.960 0.001 0.000 0.257 241 G HA3 -0.309 3.652 3.960 0.001 0.000 0.257 241 G C 0.125 175.116 174.900 0.153 0.000 0.997 241 G CA 0.820 45.986 45.100 0.109 0.000 0.708 241 G HN 0.530 nan 8.290 nan 0.000 0.520 242 K N -1.428 119.120 120.400 0.247 0.000 2.555 242 K HA 0.650 4.970 4.320 0.001 0.000 0.279 242 K C -0.853 175.933 176.600 0.310 0.000 0.986 242 K CA -1.259 55.169 56.287 0.235 0.000 0.880 242 K CB 1.400 34.028 32.500 0.212 0.000 1.474 242 K HN -0.068 nan 8.250 nan 0.000 0.433 243 E N 2.343 122.651 120.200 0.180 0.000 2.360 243 E HA 0.174 4.524 4.350 0.001 0.000 0.269 243 E C -2.047 174.529 176.600 -0.040 0.000 1.022 243 E CA -1.487 54.976 56.400 0.104 0.000 0.887 243 E CB 0.647 30.380 29.700 0.054 0.000 0.990 243 E HN 0.418 nan 8.360 nan 0.000 0.426 244 P HA 0.137 nan 4.420 nan 0.000 0.274 244 P C -0.712 176.410 177.300 -0.297 0.000 1.237 244 P CA -0.304 62.348 63.100 -0.746 0.000 0.793 244 P CB 0.793 31.943 31.700 -0.918 0.000 0.977 245 K N 2.243 122.484 120.400 -0.265 0.000 2.244 245 K HA 0.252 4.572 4.320 0.001 0.000 0.263 245 K C 1.111 177.630 176.600 -0.135 0.000 1.103 245 K CA -0.345 55.855 56.287 -0.145 0.000 0.966 245 K CB 0.219 32.655 32.500 -0.108 0.000 1.429 245 K HN 0.384 nan 8.250 nan 0.000 0.434 246 L N 1.625 122.783 121.223 -0.109 0.000 2.362 246 L HA -0.195 4.145 4.340 0.001 0.000 0.219 246 L C 1.760 178.574 176.870 -0.092 0.000 1.134 246 L CA 0.887 55.660 54.840 -0.112 0.000 0.807 246 L CB -0.362 41.642 42.059 -0.091 0.000 0.927 246 L HN 0.612 nan 8.230 nan 0.000 0.447 247 D N 0.096 120.454 120.400 -0.069 0.000 2.310 247 D HA -0.199 4.441 4.640 0.001 0.000 0.212 247 D C 1.915 178.184 176.300 -0.050 0.000 0.965 247 D CA 0.799 54.766 54.000 -0.055 0.000 0.879 247 D CB -0.237 40.538 40.800 -0.041 0.000 0.921 247 D HN 0.262 nan 8.370 nan 0.000 0.510 248 R N -0.095 120.379 120.500 -0.044 0.000 2.237 248 R HA 0.124 4.464 4.340 0.001 0.000 0.219 248 R C 1.778 178.076 176.300 -0.004 0.000 1.080 248 R CA 0.488 56.597 56.100 0.014 0.000 0.995 248 R CB -0.161 30.142 30.300 0.005 0.000 0.875 248 R HN 0.289 nan 8.270 nan 0.000 0.462 249 L N 0.215 121.398 121.223 -0.066 0.000 2.592 249 L HA 0.096 4.436 4.340 0.001 0.000 0.227 249 L C 0.925 177.721 176.870 -0.122 0.000 1.127 249 L CA 0.377 55.161 54.840 -0.092 0.000 0.884 249 L CB 0.132 42.132 42.059 -0.098 0.000 1.065 249 L HN -0.063 nan 8.230 nan 0.000 0.457 250 K N 0.004 120.331 120.400 -0.121 0.000 2.646 250 K HA 0.255 4.576 4.320 0.001 0.000 0.206 250 K C 0.161 176.683 176.600 -0.130 0.000 1.069 250 K CA -0.089 56.132 56.287 -0.110 0.000 1.067 250 K CB 0.834 33.291 32.500 -0.072 0.000 0.807 250 K HN 0.148 nan 8.250 nan 0.000 0.482 251 Q N 0.000 119.674 119.800 -0.211 0.000 2.315 251 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 251 Q CA 0.000 55.681 55.803 -0.203 0.000 1.022 251 Q CB 0.000 28.607 28.738 -0.218 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481