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_C 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 0.000 176.609 176.600 0.016 0.000 0.988 21 K CA 0.000 56.292 56.287 0.008 0.000 0.838 21 K CB 0.000 32.505 32.500 0.008 0.000 1.064 22 K N 1.305 121.715 120.400 0.015 0.000 2.174 22 K HA 0.299 4.618 4.320 -0.001 0.000 0.275 22 K C -0.212 176.417 176.600 0.049 0.000 1.015 22 K CA -0.924 55.380 56.287 0.029 0.000 0.933 22 K CB 1.664 34.167 32.500 0.006 0.000 1.025 22 K HN 0.325 nan 8.250 nan 0.000 0.463 23 V N 3.188 123.153 119.914 0.085 0.000 2.540 23 V HA -0.040 4.079 4.120 -0.001 0.000 0.297 23 V C 0.130 176.284 176.094 0.100 0.000 1.024 23 V CA -0.152 62.204 62.300 0.094 0.000 1.105 23 V CB 0.694 32.587 31.823 0.117 0.000 0.938 23 V HN 0.414 nan 8.190 nan 0.000 0.482 24 V N 6.822 126.771 119.914 0.058 0.000 2.353 24 V HA 0.233 4.352 4.120 -0.001 0.000 0.264 24 V C 0.093 176.202 176.094 0.025 0.000 1.049 24 V CA -0.280 62.044 62.300 0.041 0.000 0.896 24 V CB 1.167 32.998 31.823 0.013 0.000 1.025 24 V HN 0.615 nan 8.190 nan 0.000 0.475 25 V N 4.575 124.519 119.914 0.050 0.000 2.398 25 V HA 0.733 4.852 4.120 -0.001 0.000 0.286 25 V C 0.790 176.872 176.094 -0.022 0.000 1.026 25 V CA -0.300 61.998 62.300 -0.003 0.000 0.868 25 V CB 1.542 33.372 31.823 0.012 0.000 0.982 25 V HN 0.870 nan 8.190 nan 0.000 0.443 26 G N 2.083 110.833 108.800 -0.084 0.000 2.410 26 G HA2 0.669 4.628 3.960 -0.001 0.000 0.330 26 G HA3 0.669 4.628 3.960 -0.001 0.000 0.330 26 G C -0.640 174.208 174.900 -0.087 0.000 1.142 26 G CA -0.411 44.640 45.100 -0.081 0.000 0.902 26 G HN 0.713 nan 8.290 nan 0.000 0.491 27 T N -0.806 113.727 114.554 -0.035 0.000 2.840 27 T HA 0.384 4.734 4.350 -0.001 0.000 0.317 27 T C -1.931 172.806 174.700 0.062 0.000 1.401 27 T CA -0.564 61.538 62.100 0.004 0.000 1.028 27 T CB 2.045 70.923 68.868 0.016 0.000 1.317 27 T HN 0.469 nan 8.240 nan 0.000 0.495 28 D N 2.449 122.926 120.400 0.129 0.000 2.485 28 D HA 0.529 5.169 4.640 -0.001 0.000 0.229 28 D C 0.359 176.749 176.300 0.149 0.000 1.101 28 D CA -0.472 53.627 54.000 0.166 0.000 0.906 28 D CB 0.550 41.524 40.800 0.289 0.000 1.019 28 D HN 0.666 nan 8.370 nan 0.000 0.516 29 A N 3.246 126.141 122.820 0.126 0.000 3.004 29 A HA 0.478 4.797 4.320 -0.001 0.000 0.252 29 A C 0.730 178.420 177.584 0.177 0.000 1.802 29 A CA 0.103 52.224 52.037 0.141 0.000 1.424 29 A CB -0.541 18.512 19.000 0.087 0.000 1.005 29 A HN 0.549 nan 8.150 nan 0.000 0.631 30 A N -0.281 122.662 122.820 0.204 0.000 2.992 30 A HA 0.570 4.889 4.320 -0.001 0.000 0.263 30 A C -0.474 177.271 177.584 0.268 0.000 0.928 30 A CA -0.204 51.952 52.037 0.198 0.000 1.061 30 A CB -0.138 18.944 19.000 0.137 0.000 1.173 30 A HN 0.753 nan 8.150 nan 0.000 0.482 31 F N 0.694 120.697 119.950 0.088 0.000 2.520 31 F HA 0.517 5.043 4.527 -0.002 0.000 0.371 31 F C 0.576 176.468 175.800 0.153 0.000 1.540 31 F CA -0.422 57.624 58.000 0.078 0.000 1.091 31 F CB 0.198 39.215 39.000 0.029 0.000 1.488 31 F HN 0.388 nan 8.300 nan 0.000 0.538 32 A N 2.326 125.124 122.820 -0.036 0.000 2.531 32 A HA 0.276 4.595 4.320 -0.001 0.000 0.236 32 A C -1.760 175.611 177.584 -0.356 0.000 1.062 32 A CA -0.682 51.193 52.037 -0.269 0.000 0.760 32 A CB -0.222 18.317 19.000 -0.769 0.000 0.995 32 A HN 0.373 nan 8.150 nan 0.000 0.501 33 P HA 0.116 nan 4.420 nan 0.000 0.257 33 P C 0.520 177.499 177.300 -0.534 0.000 1.281 33 P CA 0.369 63.183 63.100 -0.478 0.000 0.826 33 P CB 0.024 31.369 31.700 -0.591 0.000 1.237 34 F N 1.556 121.455 119.950 -0.084 0.000 2.149 34 F HA 0.050 4.577 4.527 -0.001 0.000 0.294 34 F C 1.345 177.136 175.800 -0.015 0.000 1.095 34 F CA 0.816 58.813 58.000 -0.005 0.000 1.276 34 F CB -0.215 38.891 39.000 0.177 0.000 1.023 34 F HN -0.057 nan 8.300 nan 0.000 0.480 35 E N 0.043 120.426 120.200 0.306 0.000 2.307 35 E HA 0.345 4.694 4.350 -0.001 0.000 0.280 35 E C -1.648 175.143 176.600 0.317 0.000 0.900 35 E CA -0.788 55.728 56.400 0.194 0.000 0.790 35 E CB 1.097 30.892 29.700 0.159 0.000 1.261 35 E HN 0.383 nan 8.360 nan 0.000 0.405 36 Y N -0.664 119.647 120.300 0.018 0.000 2.656 36 Y HA 0.611 5.160 4.550 -0.001 0.000 0.334 36 Y C -0.950 174.971 175.900 0.035 0.000 1.179 36 Y CA -1.606 56.516 58.100 0.036 0.000 1.050 36 Y CB 1.138 39.613 38.460 0.025 0.000 1.308 36 Y HN 0.251 nan 8.280 nan 0.000 0.456 37 M N 2.838 122.507 119.600 0.114 0.000 2.180 37 M HA 0.297 4.776 4.480 -0.001 0.000 0.358 37 M C -0.893 175.432 176.300 0.041 0.000 1.233 37 M CA 0.139 55.454 55.300 0.025 0.000 1.114 37 M CB 0.942 33.579 32.600 0.062 0.000 1.594 37 M HN 0.880 nan 8.290 nan 0.000 0.467 38 Q N 3.340 123.112 119.800 -0.046 0.000 2.337 38 Q HA 0.227 4.566 4.340 -0.001 0.000 0.260 38 Q C -0.685 175.314 176.000 -0.002 0.000 0.982 38 Q CA -0.368 55.437 55.803 0.003 0.000 0.734 38 Q CB 0.927 29.647 28.738 -0.031 0.000 1.272 38 Q HN 0.580 nan 8.270 nan 0.000 0.461 39 K N 2.648 123.058 120.400 0.018 0.000 3.096 39 K HA -0.260 4.060 4.320 -0.001 0.000 0.266 39 K C 0.485 177.086 176.600 0.002 0.000 1.043 39 K CA 1.108 57.401 56.287 0.010 0.000 0.758 39 K CB -1.732 30.771 32.500 0.006 0.000 1.260 39 K HN 1.197 nan 8.250 nan 0.000 0.481 40 G N -0.821 107.982 108.800 0.004 0.000 2.199 40 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.254 40 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.254 40 G C -0.029 174.866 174.900 -0.009 0.000 0.982 40 G CA 0.707 45.808 45.100 0.001 0.000 0.632 40 G HN 0.233 nan 8.290 nan 0.000 0.529 41 K N 0.314 120.702 120.400 -0.020 0.000 2.156 41 K HA 0.643 4.962 4.320 -0.001 0.000 0.254 41 K C 0.325 176.889 176.600 -0.060 0.000 0.950 41 K CA -0.912 55.355 56.287 -0.033 0.000 0.849 41 K CB 1.856 34.337 32.500 -0.031 0.000 1.100 41 K HN 0.263 nan 8.250 nan 0.000 0.434 42 I N 2.653 123.190 120.570 -0.055 0.000 2.396 42 I HA 0.077 4.247 4.170 -0.001 0.000 0.289 42 I C 0.438 176.478 176.117 -0.128 0.000 1.056 42 I CA -0.629 60.620 61.300 -0.085 0.000 1.365 42 I CB 0.661 38.640 38.000 -0.035 0.000 1.407 42 I HN 0.233 nan 8.210 nan 0.000 0.509 43 V N 3.074 122.821 119.914 -0.279 0.000 3.001 43 V HA 1.119 5.239 4.120 -0.001 0.000 0.314 43 V C -0.047 175.761 176.094 -0.476 0.000 1.099 43 V CA -0.363 61.770 62.300 -0.278 0.000 0.989 43 V CB 1.567 33.268 31.823 -0.203 0.000 1.040 43 V HN 1.006 nan 8.190 nan 0.000 0.434 44 G N 0.829 109.332 108.800 -0.494 0.000 2.361 44 G HA2 0.205 4.164 3.960 -0.001 0.000 0.305 44 G HA3 0.205 4.164 3.960 -0.001 0.000 0.305 44 G C -0.645 173.537 174.900 -1.197 0.000 1.367 44 G CA -0.046 44.391 45.100 -1.106 0.000 0.951 44 G HN 1.382 nan 8.290 nan 0.000 0.615 45 F N 0.643 119.625 119.950 -1.615 0.000 2.069 45 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 45 F C 2.213 177.878 175.800 -0.225 0.000 1.113 45 F CA 2.772 60.236 58.000 -0.893 0.000 1.214 45 F CB 0.038 38.759 39.000 -0.466 0.000 0.978 45 F HN 0.410 nan 8.300 nan 0.000 0.474 46 D N 0.035 120.433 120.400 -0.004 0.000 2.149 46 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 46 D C 2.491 178.693 176.300 -0.163 0.000 0.990 46 D CA 1.592 55.568 54.000 -0.041 0.000 0.839 46 D CB -0.519 40.360 40.800 0.131 0.000 0.948 46 D HN 0.257 nan 8.370 nan 0.000 0.460 47 V N 1.144 120.972 119.914 -0.144 0.000 2.307 47 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 47 V C 1.841 177.896 176.094 -0.065 0.000 1.045 47 V CA 1.732 63.981 62.300 -0.085 0.000 1.024 47 V CB -0.399 31.382 31.823 -0.069 0.000 0.651 47 V HN 0.065 nan 8.190 nan 0.000 0.449 48 D N -0.141 120.217 120.400 -0.070 0.000 2.117 48 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 48 D C 1.926 178.162 176.300 -0.107 0.000 0.982 48 D CA 1.057 55.056 54.000 -0.002 0.000 0.828 48 D CB -0.281 40.624 40.800 0.175 0.000 0.967 48 D HN 0.342 nan 8.370 nan 0.000 0.464 49 L N 0.437 121.488 121.223 -0.287 0.000 2.027 49 L HA -0.060 4.279 4.340 -0.001 0.000 0.206 49 L C 2.109 178.852 176.870 -0.212 0.000 1.074 49 L CA 1.174 55.832 54.840 -0.304 0.000 0.745 49 L CB -0.629 41.101 42.059 -0.548 0.000 0.898 49 L HN -0.001 nan 8.230 nan 0.000 0.433 50 L N -0.158 120.919 121.223 -0.244 0.000 2.043 50 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 50 L C 2.113 178.812 176.870 -0.286 0.000 1.075 50 L CA 2.378 57.050 54.840 -0.280 0.000 0.752 50 L CB -0.837 41.046 42.059 -0.293 0.000 0.891 50 L HN 0.507 nan 8.230 nan 0.000 0.432 51 D N -0.848 119.473 120.400 -0.130 0.000 2.097 51 D HA -0.196 4.443 4.640 -0.001 0.000 0.195 51 D C 2.104 178.408 176.300 0.007 0.000 0.989 51 D CA 1.490 55.500 54.000 0.018 0.000 0.827 51 D CB -0.064 40.806 40.800 0.118 0.000 0.966 51 D HN 0.469 nan 8.370 nan 0.000 0.456 52 A N -0.331 122.483 122.820 -0.011 0.000 1.930 52 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 52 A C 2.460 180.045 177.584 0.001 0.000 1.175 52 A CA 1.256 53.302 52.037 0.014 0.000 0.627 52 A CB -0.673 18.345 19.000 0.029 0.000 0.815 52 A HN 0.221 nan 8.150 nan 0.000 0.443 53 V N 0.018 119.908 119.914 -0.041 0.000 2.307 53 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 53 V C 2.637 178.701 176.094 -0.050 0.000 1.045 53 V CA 1.977 64.254 62.300 -0.038 0.000 1.024 53 V CB -0.581 31.204 31.823 -0.064 0.000 0.651 53 V HN 0.501 nan 8.190 nan 0.000 0.449 54 M N -0.590 118.937 119.600 -0.121 0.000 2.296 54 M HA -0.094 4.386 4.480 -0.001 0.000 0.265 54 M C 2.046 178.359 176.300 0.021 0.000 1.064 54 M CA 1.478 56.717 55.300 -0.102 0.000 1.109 54 M CB -1.082 31.316 32.600 -0.335 0.000 1.396 54 M HN 0.329 nan 8.290 nan 0.000 0.430 55 K N 0.100 120.525 120.400 0.043 0.000 2.103 55 K HA 0.036 4.355 4.320 -0.001 0.000 0.204 55 K C 2.122 178.748 176.600 0.044 0.000 1.052 55 K CA 1.209 57.535 56.287 0.065 0.000 0.945 55 K CB -0.106 32.437 32.500 0.071 0.000 0.722 55 K HN 0.257 nan 8.250 nan 0.000 0.443 56 A N 1.499 124.339 122.820 0.033 0.000 1.930 56 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 56 A C 2.261 179.860 177.584 0.025 0.000 1.175 56 A CA 1.654 53.709 52.037 0.030 0.000 0.627 56 A CB -0.462 18.558 19.000 0.033 0.000 0.815 56 A HN 0.302 nan 8.150 nan 0.000 0.443 57 A N -1.382 121.451 122.820 0.021 0.000 2.209 57 A HA 0.380 4.699 4.320 -0.001 0.000 0.212 57 A C 1.775 179.373 177.584 0.023 0.000 1.158 57 A CA 1.196 53.243 52.037 0.017 0.000 0.742 57 A CB -1.137 17.869 19.000 0.011 0.000 0.790 57 A HN 1.905 nan 8.150 nan 0.000 0.472 58 G N -0.964 107.855 108.800 0.033 0.000 2.273 58 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.280 58 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.280 58 G C -0.152 174.776 174.900 0.047 0.000 1.047 58 G CA 0.558 45.681 45.100 0.038 0.000 0.869 58 G HN 0.517 nan 8.290 nan 0.000 0.502 59 L N 0.441 121.703 121.223 0.065 0.000 2.333 59 L HA 0.435 4.774 4.340 -0.001 0.000 0.280 59 L C -0.386 176.576 176.870 0.154 0.000 1.004 59 L CA -1.174 53.717 54.840 0.085 0.000 0.820 59 L CB 1.500 43.601 42.059 0.069 0.000 1.247 59 L HN -0.005 nan 8.230 nan 0.000 0.416 60 D N 2.795 123.269 120.400 0.123 0.000 2.304 60 D HA 0.345 4.984 4.640 -0.001 0.000 0.250 60 D C -0.854 175.549 176.300 0.170 0.000 1.107 60 D CA 0.390 54.461 54.000 0.118 0.000 0.885 60 D CB 1.422 42.243 40.800 0.036 0.000 1.192 60 D HN 0.365 nan 8.370 nan 0.000 0.436 61 Y N -1.908 118.390 120.300 -0.002 0.000 2.588 61 Y HA 0.563 5.112 4.550 -0.001 0.000 0.343 61 Y C -1.041 174.853 175.900 -0.011 0.000 1.065 61 Y CA -1.161 56.936 58.100 -0.006 0.000 1.038 61 Y CB 1.360 39.816 38.460 -0.006 0.000 1.297 61 Y HN 0.098 nan 8.280 nan 0.000 0.467 62 E N 2.573 122.779 120.200 0.011 0.000 2.176 62 E HA 0.401 4.750 4.350 -0.001 0.000 0.267 62 E C -1.801 174.858 176.600 0.097 0.000 0.893 62 E CA -1.072 55.291 56.400 -0.062 0.000 0.761 62 E CB 2.560 32.238 29.700 -0.037 0.000 1.133 62 E HN 0.628 nan 8.360 nan 0.000 0.409 63 L N 3.606 124.878 121.223 0.082 0.000 2.265 63 L HA 0.339 4.679 4.340 -0.001 0.000 0.288 63 L C -1.017 175.877 176.870 0.040 0.000 1.058 63 L CA 0.028 54.941 54.840 0.122 0.000 0.809 63 L CB 0.346 42.511 42.059 0.177 0.000 1.179 63 L HN 0.359 nan 8.230 nan 0.000 0.429 64 K N 3.432 123.849 120.400 0.027 0.000 2.324 64 K HA 0.369 4.688 4.320 -0.001 0.000 0.253 64 K C -0.814 175.793 176.600 0.013 0.000 0.932 64 K CA -0.783 55.511 56.287 0.012 0.000 0.799 64 K CB 1.422 33.925 32.500 0.004 0.000 1.154 64 K HN 0.467 nan 8.250 nan 0.000 0.425 65 N N 3.386 122.097 118.700 0.019 0.000 2.439 65 N HA 0.110 4.849 4.740 -0.001 0.000 0.243 65 N C -0.165 175.364 175.510 0.032 0.000 1.088 65 N CA 0.067 53.135 53.050 0.031 0.000 0.940 65 N CB 0.364 38.873 38.487 0.036 0.000 1.180 65 N HN 0.709 nan 8.380 nan 0.000 0.505 66 I N 1.807 122.397 120.570 0.033 0.000 3.616 66 I HA 0.394 4.563 4.170 -0.001 0.000 0.296 66 I C 0.618 176.768 176.117 0.054 0.000 1.226 66 I CA 0.548 61.864 61.300 0.028 0.000 1.394 66 I CB -0.107 37.891 38.000 -0.003 0.000 1.171 66 I HN 0.654 nan 8.210 nan 0.000 0.442 67 G N -0.062 108.791 108.800 0.089 0.000 2.650 67 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.686 67 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.686 67 G C -0.174 174.847 174.900 0.202 0.000 1.205 67 G CA -0.061 45.126 45.100 0.145 0.000 0.781 67 G HN 0.385 nan 8.290 nan 0.000 0.648 68 W N 0.421 121.745 121.300 0.041 0.000 2.353 68 W HA -0.092 4.567 4.660 -0.002 0.000 0.319 68 W C 1.779 178.385 176.519 0.145 0.000 1.207 68 W CA 2.261 59.651 57.345 0.074 0.000 1.291 68 W CB 0.049 29.521 29.460 0.021 0.000 1.159 68 W HN 0.714 nan 8.180 nan 0.000 0.478 69 D N -0.150 120.328 120.400 0.130 0.000 2.117 69 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 69 D C -0.600 175.714 176.300 0.023 0.000 0.982 69 D CA 1.424 55.432 54.000 0.012 0.000 0.828 69 D CB -1.713 39.123 40.800 0.059 0.000 0.967 69 D HN 0.182 nan 8.370 nan 0.000 0.464 70 P HA -0.105 nan 4.420 nan 0.000 0.216 70 P C 1.759 179.047 177.300 -0.021 0.000 1.150 70 P CA 0.527 63.638 63.100 0.019 0.000 0.837 70 P CB -0.004 31.713 31.700 0.028 0.000 0.786 71 L N -1.167 120.023 121.223 -0.055 0.000 1.989 71 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 71 L C 2.147 178.842 176.870 -0.291 0.000 1.071 71 L CA 1.947 56.677 54.840 -0.184 0.000 0.749 71 L CB -1.499 40.411 42.059 -0.249 0.000 0.890 71 L HN -0.147 nan 8.230 nan 0.000 0.431 72 F N -0.411 119.307 119.950 -0.386 0.000 2.293 72 F HA -0.113 4.413 4.527 -0.001 0.000 0.300 72 F C 2.371 178.113 175.800 -0.098 0.000 1.086 72 F CA 1.043 58.814 58.000 -0.380 0.000 1.375 72 F CB -0.626 38.110 39.000 -0.441 0.000 1.045 72 F HN 0.241 nan 8.300 nan 0.000 0.516 73 A N -1.136 121.730 122.820 0.077 0.000 1.930 73 A HA -0.082 4.237 4.320 -0.001 0.000 0.215 73 A C 2.309 179.914 177.584 0.036 0.000 1.176 73 A CA 1.573 53.652 52.037 0.070 0.000 0.632 73 A CB -0.793 18.233 19.000 0.043 0.000 0.819 73 A HN 0.236 nan 8.150 nan 0.000 0.445 74 S N -0.142 115.550 115.700 -0.013 0.000 2.406 74 S HA -0.004 4.465 4.470 -0.001 0.000 0.228 74 S C 1.722 176.301 174.600 -0.034 0.000 1.020 74 S CA 1.030 59.213 58.200 -0.029 0.000 0.965 74 S CB -0.327 62.841 63.200 -0.053 0.000 0.798 74 S HN 0.476 nan 8.310 nan 0.000 0.488 75 L N 1.073 122.254 121.223 -0.070 0.000 2.141 75 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 75 L C 2.676 179.625 176.870 0.131 0.000 1.094 75 L CA 1.044 55.856 54.840 -0.047 0.000 0.763 75 L CB -0.293 41.594 42.059 -0.286 0.000 0.908 75 L HN 0.317 nan 8.230 nan 0.000 0.437 76 Q N -0.390 119.525 119.800 0.192 0.000 2.049 76 Q HA -0.181 4.158 4.340 -0.001 0.000 0.198 76 Q C 2.337 178.362 176.000 0.041 0.000 0.971 76 Q CA 1.883 57.757 55.803 0.118 0.000 0.833 76 Q CB 0.079 28.878 28.738 0.102 0.000 0.896 76 Q HN 0.550 nan 8.270 nan 0.000 0.434 77 S N -0.527 115.192 115.700 0.033 0.000 2.489 77 S HA -0.008 4.461 4.470 -0.001 0.000 0.228 77 S C 0.524 175.130 174.600 0.010 0.000 0.995 77 S CA 0.751 58.959 58.200 0.014 0.000 0.934 77 S CB 0.072 63.278 63.200 0.011 0.000 0.771 77 S HN 0.396 nan 8.310 nan 0.000 0.522 78 K N -0.085 120.322 120.400 0.012 0.000 3.423 78 K HA -0.213 4.106 4.320 -0.001 0.000 0.306 78 K C 0.748 177.348 176.600 -0.001 0.000 1.331 78 K CA 0.963 57.255 56.287 0.007 0.000 0.905 78 K CB -1.703 30.803 32.500 0.010 0.000 1.332 78 K HN 0.659 nan 8.250 nan 0.000 0.473 79 E N 0.961 121.158 120.200 -0.006 0.000 2.150 79 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 79 E C 0.035 176.625 176.600 -0.016 0.000 0.985 79 E CA 0.836 57.230 56.400 -0.008 0.000 0.814 79 E CB 0.422 30.116 29.700 -0.008 0.000 0.752 79 E HN 0.155 nan 8.360 nan 0.000 0.466 80 V N 2.022 121.916 119.914 -0.033 0.000 2.394 80 V HA 0.043 4.162 4.120 -0.001 0.000 0.282 80 V C 0.161 176.229 176.094 -0.044 0.000 1.031 80 V CA -0.403 61.867 62.300 -0.050 0.000 0.881 80 V CB 1.678 33.445 31.823 -0.094 0.000 0.982 80 V HN 0.156 nan 8.190 nan 0.000 0.451 81 D N 3.511 123.899 120.400 -0.021 0.000 2.289 81 D HA 0.120 4.759 4.640 -0.001 0.000 0.207 81 D C 0.367 176.682 176.300 0.024 0.000 0.966 81 D CA 0.963 54.973 54.000 0.017 0.000 0.868 81 D CB 0.760 41.585 40.800 0.040 0.000 0.943 81 D HN 0.441 nan 8.370 nan 0.000 0.514 82 M N -0.223 119.335 119.600 -0.069 0.000 2.471 82 M HA 0.464 4.943 4.480 -0.001 0.000 0.284 82 M C -1.836 174.289 176.300 -0.291 0.000 1.203 82 M CA -0.482 54.706 55.300 -0.187 0.000 0.915 82 M CB 2.753 35.304 32.600 -0.082 0.000 1.734 82 M HN -0.080 nan 8.290 nan 0.000 0.485 83 G N 3.098 111.624 108.800 -0.457 0.000 2.591 83 G HA2 0.756 4.716 3.960 -0.001 0.000 0.306 83 G HA3 0.756 4.716 3.960 -0.001 0.000 0.306 83 G C -2.173 172.513 174.900 -0.355 0.000 1.334 83 G CA -0.549 44.307 45.100 -0.406 0.000 0.981 83 G HN 0.824 nan 8.290 nan 0.000 0.491 84 I N 1.357 121.794 120.570 -0.222 0.000 2.531 84 I HA 0.551 4.720 4.170 -0.001 0.000 0.283 84 I C -0.252 175.835 176.117 -0.050 0.000 1.083 84 I CA -0.433 60.790 61.300 -0.127 0.000 1.071 84 I CB 1.945 39.851 38.000 -0.157 0.000 1.210 84 I HN 0.431 nan 8.210 nan 0.000 0.450 85 S N 4.619 120.307 115.700 -0.020 0.000 2.949 85 S HA 0.349 4.818 4.470 -0.001 0.000 0.246 85 S C 0.635 175.130 174.600 -0.175 0.000 0.899 85 S CA 0.315 58.522 58.200 0.011 0.000 1.091 85 S CB 0.151 63.440 63.200 0.147 0.000 1.199 85 S HN 1.140 nan 8.310 nan 0.000 0.507 86 G N 2.234 110.857 108.800 -0.295 0.000 2.323 86 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.292 86 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.292 86 G C -0.082 174.201 174.900 -1.029 0.000 1.040 86 G CA 0.488 44.958 45.100 -1.050 0.000 0.942 86 G HN 0.639 nan 8.290 nan 0.000 0.506 87 I N 1.216 121.586 120.570 -0.332 0.000 2.352 87 I HA 0.192 4.361 4.170 -0.001 0.000 0.290 87 I C 1.037 177.250 176.117 0.160 0.000 1.036 87 I CA -0.356 60.993 61.300 0.082 0.000 1.336 87 I CB 0.997 39.146 38.000 0.248 0.000 1.407 87 I HN 0.027 nan 8.210 nan 0.000 0.497 88 T N 7.324 121.998 114.554 0.201 0.000 2.870 88 T HA 0.304 4.653 4.350 -0.001 0.000 0.300 88 T C 0.360 175.050 174.700 -0.017 0.000 0.989 88 T CA -0.203 62.014 62.100 0.196 0.000 1.139 88 T CB 0.180 69.156 68.868 0.179 0.000 0.920 88 T HN 0.267 nan 8.240 nan 0.000 0.537 89 I N 4.389 124.817 120.570 -0.237 0.000 2.517 89 I HA 0.203 4.372 4.170 -0.001 0.000 0.285 89 I C 1.146 177.087 176.117 -0.293 0.000 1.106 89 I CA 0.029 60.902 61.300 -0.711 0.000 1.402 89 I CB 0.082 37.756 38.000 -0.543 0.000 1.399 89 I HN 0.693 nan 8.210 nan 0.000 0.535 90 T N 0.227 114.635 114.554 -0.242 0.000 2.906 90 T HA 0.292 4.641 4.350 -0.001 0.000 0.295 90 T C 0.509 175.222 174.700 0.022 0.000 1.075 90 T CA -0.892 61.189 62.100 -0.032 0.000 1.005 90 T CB 2.060 70.960 68.868 0.054 0.000 1.136 90 T HN 0.448 nan 8.240 nan 0.000 0.498 91 D N 0.426 120.852 120.400 0.043 0.000 2.144 91 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 91 D C 1.593 177.951 176.300 0.096 0.000 0.984 91 D CA 1.208 55.246 54.000 0.063 0.000 0.834 91 D CB 0.155 40.982 40.800 0.046 0.000 0.955 91 D HN 0.808 nan 8.370 nan 0.000 0.465 92 E N 0.926 121.185 120.200 0.100 0.000 2.047 92 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 92 E C 2.106 178.811 176.600 0.175 0.000 0.987 92 E CA 0.582 57.047 56.400 0.109 0.000 0.799 92 E CB 0.179 29.933 29.700 0.089 0.000 0.752 92 E HN 0.145 nan 8.360 nan 0.000 0.449 93 R N 0.334 120.996 120.500 0.271 0.000 2.120 93 R HA -0.071 4.268 4.340 -0.001 0.000 0.234 93 R C 2.344 178.966 176.300 0.537 0.000 1.123 93 R CA 1.197 57.595 56.100 0.495 0.000 0.975 93 R CB -0.038 30.669 30.300 0.678 0.000 0.866 93 R HN 0.027 nan 8.270 nan 0.000 0.446 94 K N 0.451 121.107 120.400 0.428 0.000 2.362 94 K HA -0.154 4.166 4.320 -0.001 0.000 0.200 94 K C 1.894 178.614 176.600 0.201 0.000 1.046 94 K CA 1.031 57.540 56.287 0.370 0.000 0.952 94 K CB 0.111 32.763 32.500 0.254 0.000 0.753 94 K HN 0.292 nan 8.250 nan 0.000 0.466 95 Q N -0.732 119.149 119.800 0.135 0.000 2.187 95 Q HA 0.002 4.341 4.340 -0.001 0.000 0.199 95 Q C 1.538 177.518 176.000 -0.033 0.000 0.957 95 Q CA 1.025 56.857 55.803 0.048 0.000 0.857 95 Q CB 0.422 29.181 28.738 0.035 0.000 0.929 95 Q HN 0.105 nan 8.270 nan 0.000 0.453 96 S N -1.048 114.587 115.700 -0.108 0.000 2.506 96 S HA 0.152 4.621 4.470 -0.001 0.000 0.219 96 S C -0.528 173.674 174.600 -0.663 0.000 1.031 96 S CA 0.027 57.961 58.200 -0.443 0.000 0.911 96 S CB 0.398 63.193 63.200 -0.676 0.000 0.812 96 S HN 0.200 nan 8.310 nan 0.000 0.497 97 Y N 0.727 121.052 120.300 0.041 0.000 2.609 97 Y HA 0.571 5.120 4.550 -0.001 0.000 0.342 97 Y C -0.621 175.267 175.900 -0.021 0.000 1.058 97 Y CA -1.599 56.466 58.100 -0.059 0.000 1.055 97 Y CB 0.822 39.142 38.460 -0.233 0.000 1.292 97 Y HN -0.154 nan 8.280 nan 0.000 0.476 98 D N 0.464 120.937 120.400 0.121 0.000 2.217 98 D HA 0.477 5.117 4.640 -0.001 0.000 0.248 98 D C -1.273 175.078 176.300 0.085 0.000 1.008 98 D CA -0.084 54.022 54.000 0.176 0.000 0.914 98 D CB 1.337 42.247 40.800 0.184 0.000 1.182 98 D HN 0.241 nan 8.370 nan 0.000 0.451 99 F N 0.011 120.147 119.950 0.310 0.000 2.579 99 F HA 0.288 4.814 4.527 -0.001 0.000 0.324 99 F C 1.115 177.153 175.800 0.395 0.000 1.058 99 F CA -0.771 57.411 58.000 0.304 0.000 0.944 99 F CB 1.504 40.620 39.000 0.195 0.000 1.245 99 F HN 0.165 nan 8.300 nan 0.000 0.477 100 S N -0.112 115.984 115.700 0.661 0.000 2.661 100 S HA 0.268 4.737 4.470 -0.001 0.000 0.265 100 S C -0.524 174.293 174.600 0.362 0.000 1.225 100 S CA -1.079 57.434 58.200 0.522 0.000 0.986 100 S CB 0.486 64.000 63.200 0.523 0.000 1.008 100 S HN 0.494 nan 8.310 nan 0.000 0.565 101 D N 2.870 123.426 120.400 0.259 0.000 2.443 101 D HA 0.215 4.854 4.640 -0.001 0.000 0.239 101 D C -2.118 174.328 176.300 0.243 0.000 1.136 101 D CA -0.670 53.441 54.000 0.185 0.000 0.879 101 D CB 0.106 40.980 40.800 0.123 0.000 1.195 101 D HN 0.400 nan 8.370 nan 0.000 0.443 102 P HA -0.071 nan 4.420 nan 0.000 0.265 102 P C -0.228 177.236 177.300 0.274 0.000 1.193 102 P CA 0.261 63.472 63.100 0.184 0.000 0.765 102 P CB 0.063 31.792 31.700 0.049 0.000 0.823 103 Y N 1.132 121.644 120.300 0.354 0.000 2.500 103 Y HA 0.634 5.183 4.550 -0.001 0.000 0.246 103 Y C -0.577 175.737 175.900 0.690 0.000 1.146 103 Y CA -0.861 57.511 58.100 0.453 0.000 1.230 103 Y CB 0.325 39.107 38.460 0.538 0.000 1.214 103 Y HN 0.127 nan 8.280 nan 0.000 0.526 104 F N 1.068 121.009 119.950 -0.015 0.000 2.703 104 F HA 0.440 4.966 4.527 -0.001 0.000 0.308 104 F C -1.324 174.307 175.800 -0.282 0.000 1.126 104 F CA -1.205 56.746 58.000 -0.082 0.000 0.959 104 F CB 1.747 40.631 39.000 -0.194 0.000 1.297 104 F HN -0.041 nan 8.300 nan 0.000 0.441 105 E N 2.814 122.713 120.200 -0.502 0.000 2.212 105 E HA 0.820 5.170 4.350 -0.001 0.000 0.268 105 E C -1.598 174.704 176.600 -0.497 0.000 0.902 105 E CA -0.679 55.373 56.400 -0.580 0.000 0.779 105 E CB 1.980 31.346 29.700 -0.557 0.000 1.172 105 E HN 0.811 nan 8.360 nan 0.000 0.409 106 A N 2.496 125.022 122.820 -0.491 0.000 2.552 106 A HA 0.780 5.099 4.320 -0.001 0.000 0.288 106 A C -0.915 176.542 177.584 -0.212 0.000 1.193 106 A CA -0.498 51.375 52.037 -0.273 0.000 0.713 106 A CB 2.108 20.954 19.000 -0.256 0.000 1.305 106 A HN 0.502 nan 8.150 nan 0.000 0.424 107 T N -0.602 113.889 114.554 -0.104 0.000 2.853 107 T HA 0.486 4.835 4.350 -0.001 0.000 0.311 107 T C -1.656 172.986 174.700 -0.097 0.000 1.307 107 T CA -0.471 61.583 62.100 -0.077 0.000 1.019 107 T CB 1.482 70.322 68.868 -0.045 0.000 1.264 107 T HN 0.566 nan 8.240 nan 0.000 0.497 108 Q N 1.942 121.633 119.800 -0.181 0.000 2.304 108 Q HA 0.485 4.824 4.340 -0.001 0.000 0.260 108 Q C 0.180 175.790 176.000 -0.650 0.000 0.965 108 Q CA -0.259 55.274 55.803 -0.449 0.000 0.898 108 Q CB 1.211 29.542 28.738 -0.679 0.000 1.196 108 Q HN 0.647 nan 8.270 nan 0.000 0.402 109 V N -0.494 119.151 119.914 -0.449 0.000 3.046 109 V HA 0.670 4.789 4.120 -0.001 0.000 0.316 109 V C -0.205 175.748 176.094 -0.236 0.000 1.104 109 V CA -1.187 60.939 62.300 -0.290 0.000 1.006 109 V CB 1.816 33.577 31.823 -0.104 0.000 1.058 109 V HN 0.598 nan 8.190 nan 0.000 0.440 110 I N 2.476 123.007 120.570 -0.066 0.000 2.321 110 I HA 0.460 4.629 4.170 -0.001 0.000 0.291 110 I C -0.665 175.448 176.117 -0.007 0.000 0.998 110 I CA -0.428 60.874 61.300 0.003 0.000 1.227 110 I CB 1.455 39.520 38.000 0.108 0.000 1.368 110 I HN 0.463 nan 8.210 nan 0.000 0.466 111 L N 9.200 130.408 121.223 -0.025 0.000 2.296 111 L HA 0.712 5.051 4.340 -0.001 0.000 0.286 111 L C -0.275 176.578 176.870 -0.027 0.000 1.023 111 L CA -0.267 54.553 54.840 -0.034 0.000 0.812 111 L CB 1.403 43.419 42.059 -0.073 0.000 1.223 111 L HN 0.480 nan 8.230 nan 0.000 0.421 112 V N 1.273 121.177 119.914 -0.017 0.000 3.160 112 V HA 0.616 4.735 4.120 -0.001 0.000 0.310 112 V C -0.290 175.797 176.094 -0.011 0.000 1.181 112 V CA -1.349 60.943 62.300 -0.014 0.000 1.047 112 V CB 1.600 33.422 31.823 -0.001 0.000 1.068 112 V HN 0.627 nan 8.190 nan 0.000 0.441 113 K N 0.510 120.904 120.400 -0.011 0.000 2.319 113 K HA 0.222 4.542 4.320 -0.001 0.000 0.265 113 K C 0.998 177.599 176.600 0.002 0.000 1.000 113 K CA -0.038 56.248 56.287 -0.003 0.000 0.943 113 K CB 0.656 33.153 32.500 -0.006 0.000 0.950 113 K HN 0.740 nan 8.250 nan 0.000 0.485 114 Q N 0.542 120.345 119.800 0.006 0.000 2.297 114 Q HA -0.139 4.200 4.340 -0.001 0.000 0.208 114 Q C 1.719 177.721 176.000 0.004 0.000 0.981 114 Q CA 1.445 57.252 55.803 0.007 0.000 0.876 114 Q CB -0.036 28.706 28.738 0.007 0.000 0.921 114 Q HN 0.893 nan 8.270 nan 0.000 0.446 115 G N 0.060 108.861 108.800 0.002 0.000 2.813 115 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.209 115 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.209 115 G C 0.435 175.335 174.900 -0.001 0.000 1.150 115 G CA -0.147 44.953 45.100 0.000 0.000 0.785 115 G HN 0.181 nan 8.290 nan 0.000 0.535 116 S N 1.332 117.031 115.700 -0.001 0.000 2.552 116 S HA 0.211 4.681 4.470 -0.001 0.000 0.289 116 S C -0.300 174.300 174.600 0.001 0.000 1.304 116 S CA -0.786 57.413 58.200 -0.002 0.000 1.063 116 S CB 1.315 64.513 63.200 -0.002 0.000 0.848 116 S HN 0.145 nan 8.310 nan 0.000 0.499 117 P HA 0.059 nan 4.420 nan 0.000 0.236 117 P C 0.021 177.324 177.300 0.006 0.000 1.177 117 P CA 0.100 63.201 63.100 0.000 0.000 0.773 117 P CB -0.142 31.555 31.700 -0.004 0.000 0.878 118 V N 1.747 121.665 119.914 0.008 0.000 2.475 118 V HA -0.077 4.042 4.120 -0.001 0.000 0.292 118 V C 1.586 177.697 176.094 0.029 0.000 1.003 118 V CA 1.036 63.348 62.300 0.020 0.000 1.120 118 V CB -0.138 31.699 31.823 0.023 0.000 0.937 118 V HN 0.125 nan 8.190 nan 0.000 0.476 119 K N 3.106 123.526 120.400 0.033 0.000 2.365 119 K HA 0.191 4.511 4.320 -0.001 0.000 0.195 119 K C 0.358 176.987 176.600 0.048 0.000 1.079 119 K CA 0.334 56.641 56.287 0.034 0.000 0.979 119 K CB 0.384 32.898 32.500 0.024 0.000 0.929 119 K HN 0.922 nan 8.250 nan 0.000 0.523 120 N N -2.142 116.593 118.700 0.059 0.000 3.039 120 N HA 0.263 5.003 4.740 -0.001 0.000 0.257 120 N C -0.019 175.556 175.510 0.108 0.000 1.497 120 N CA -0.390 52.703 53.050 0.073 0.000 0.861 120 N CB 0.551 39.060 38.487 0.037 0.000 1.479 120 N HN -0.172 nan 8.380 nan 0.000 0.547 121 A N -0.390 122.493 122.820 0.106 0.000 2.015 121 A HA 0.099 4.418 4.320 -0.001 0.000 0.219 121 A C 1.660 179.396 177.584 0.253 0.000 1.163 121 A CA 0.812 52.957 52.037 0.181 0.000 0.646 121 A CB -0.972 18.015 19.000 -0.021 0.000 0.806 121 A HN 0.582 nan 8.150 nan 0.000 0.448 122 L N -0.564 120.735 121.223 0.126 0.000 2.217 122 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 122 L C 1.429 178.389 176.870 0.150 0.000 1.107 122 L CA 0.906 55.837 54.840 0.151 0.000 0.783 122 L CB -0.504 41.587 42.059 0.053 0.000 0.919 122 L HN 0.263 nan 8.230 nan 0.000 0.442 123 D N 0.226 120.683 120.400 0.096 0.000 2.351 123 D HA -0.110 4.529 4.640 -0.001 0.000 0.216 123 D C 2.067 178.370 176.300 0.004 0.000 0.968 123 D CA 0.954 54.981 54.000 0.045 0.000 0.899 123 D CB 0.090 40.910 40.800 0.033 0.000 0.907 123 D HN 0.330 nan 8.370 nan 0.000 0.514 124 L N -0.036 121.197 121.223 0.017 0.000 2.591 124 L HA 0.047 4.386 4.340 -0.001 0.000 0.228 124 L C 1.041 177.606 176.870 -0.509 0.000 1.133 124 L CA -0.047 54.672 54.840 -0.202 0.000 0.880 124 L CB 0.048 42.003 42.059 -0.175 0.000 1.033 124 L HN -0.214 nan 8.230 nan 0.000 0.450 125 K N 0.533 120.807 120.400 -0.210 0.000 2.412 125 K HA 0.217 4.536 4.320 -0.001 0.000 0.284 125 K C 1.064 177.533 176.600 -0.220 0.000 1.046 125 K CA 0.884 57.071 56.287 -0.168 0.000 0.999 125 K CB 0.351 32.946 32.500 0.159 0.000 0.941 125 K HN 0.183 nan 8.250 nan 0.000 0.474 126 G N 2.988 111.586 108.800 -0.336 0.000 2.176 126 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.253 126 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.253 126 G C -0.340 174.234 174.900 -0.543 0.000 0.979 126 G CA -0.018 44.846 45.100 -0.393 0.000 0.641 126 G HN 0.496 nan 8.290 nan 0.000 0.530 127 K N 1.194 121.280 120.400 -0.524 0.000 2.156 127 K HA 0.640 4.959 4.320 -0.001 0.000 0.250 127 K C 0.491 176.867 176.600 -0.374 0.000 0.955 127 K CA 0.036 56.094 56.287 -0.381 0.000 0.855 127 K CB 1.351 33.699 32.500 -0.253 0.000 1.101 127 K HN 0.432 nan 8.250 nan 0.000 0.434 128 T N -0.784 113.664 114.554 -0.177 0.000 2.832 128 T HA 0.587 4.936 4.350 -0.001 0.000 0.296 128 T C 0.527 175.204 174.700 -0.038 0.000 0.968 128 T CA -0.615 61.459 62.100 -0.043 0.000 1.107 128 T CB -0.097 68.800 68.868 0.050 0.000 0.916 128 T HN 0.376 nan 8.240 nan 0.000 0.517 129 I N 2.240 122.804 120.570 -0.009 0.000 2.465 129 I HA 0.533 4.702 4.170 -0.001 0.000 0.291 129 I C 0.799 176.968 176.117 0.086 0.000 1.014 129 I CA -1.182 60.130 61.300 0.021 0.000 1.093 129 I CB 1.981 39.990 38.000 0.015 0.000 1.267 129 I HN 0.868 nan 8.210 nan 0.000 0.431 130 G N 5.621 114.504 108.800 0.138 0.000 2.320 130 G HA2 0.578 4.538 3.960 -0.001 0.000 0.300 130 G HA3 0.578 4.538 3.960 -0.001 0.000 0.300 130 G C -0.397 174.622 174.900 0.198 0.000 1.126 130 G CA -0.339 44.936 45.100 0.291 0.000 0.896 130 G HN 0.542 nan 8.290 nan 0.000 0.436 131 V N 0.363 120.384 119.914 0.179 0.000 3.040 131 V HA 0.643 4.762 4.120 -0.001 0.000 0.312 131 V C -0.256 175.910 176.094 0.121 0.000 1.115 131 V CA -1.373 60.990 62.300 0.104 0.000 0.998 131 V CB 1.697 33.549 31.823 0.049 0.000 1.042 131 V HN 0.746 nan 8.190 nan 0.000 0.433 132 Q N 1.878 121.704 119.800 0.043 0.000 2.288 132 Q HA 0.274 4.613 4.340 -0.001 0.000 0.254 132 Q C 0.133 176.114 176.000 -0.031 0.000 0.932 132 Q CA -0.242 55.553 55.803 -0.013 0.000 0.902 132 Q CB 0.784 29.410 28.738 -0.185 0.000 1.203 132 Q HN 0.909 nan 8.270 nan 0.000 0.415 133 N N 2.370 121.080 118.700 0.015 0.000 2.353 133 N HA 0.003 4.742 4.740 -0.001 0.000 0.248 133 N C -0.624 174.976 175.510 0.150 0.000 1.240 133 N CA 1.331 54.415 53.050 0.056 0.000 0.862 133 N CB 0.339 38.872 38.487 0.077 0.000 1.086 133 N HN 0.826 nan 8.380 nan 0.000 0.453 134 A N 0.996 123.877 122.820 0.103 0.000 2.687 134 A HA -0.157 4.163 4.320 -0.001 0.000 0.299 134 A C 0.384 178.097 177.584 0.215 0.000 1.497 134 A CA 1.370 53.465 52.037 0.098 0.000 0.751 134 A CB -2.666 16.322 19.000 -0.020 0.000 1.048 134 A HN 0.959 nan 8.150 nan 0.000 0.464 135 T N -4.173 110.452 114.554 0.119 0.000 2.907 135 T HA 0.700 5.050 4.350 -0.001 0.000 0.290 135 T C 1.273 176.011 174.700 0.065 0.000 1.066 135 T CA 0.356 62.509 62.100 0.088 0.000 1.012 135 T CB 1.318 70.138 68.868 -0.081 0.000 1.184 135 T HN 1.340 nan 8.240 nan 0.000 0.522 136 T N -2.136 112.458 114.554 0.066 0.000 2.995 136 T HA 0.102 4.451 4.350 -0.001 0.000 0.269 136 T C 2.237 176.970 174.700 0.054 0.000 1.091 136 T CA 1.100 63.240 62.100 0.068 0.000 1.128 136 T CB -1.059 67.856 68.868 0.078 0.000 0.891 136 T HN 0.853 nan 8.240 nan 0.000 0.492 137 G N 0.938 109.751 108.800 0.022 0.000 2.418 137 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 137 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 137 G C 1.529 176.463 174.900 0.055 0.000 1.158 137 G CA 0.824 45.929 45.100 0.009 0.000 0.771 137 G HN 0.606 nan 8.290 nan 0.000 0.545 138 Q N -0.067 119.762 119.800 0.049 0.000 2.119 138 Q HA -0.068 4.271 4.340 -0.001 0.000 0.201 138 Q C 2.352 178.399 176.000 0.078 0.000 0.972 138 Q CA 1.449 57.288 55.803 0.061 0.000 0.847 138 Q CB -0.167 28.593 28.738 0.038 0.000 0.903 138 Q HN 0.657 nan 8.270 nan 0.000 0.433 139 E N -0.414 119.830 120.200 0.073 0.000 2.058 139 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 139 E C 1.674 178.327 176.600 0.088 0.000 0.997 139 E CA 1.258 57.701 56.400 0.072 0.000 0.801 139 E CB -0.112 29.629 29.700 0.070 0.000 0.746 139 E HN 0.474 nan 8.360 nan 0.000 0.450 140 A N 0.399 123.297 122.820 0.130 0.000 2.067 140 A HA 0.131 4.450 4.320 -0.001 0.000 0.217 140 A C 2.187 179.877 177.584 0.177 0.000 1.156 140 A CA 1.136 53.280 52.037 0.178 0.000 0.683 140 A CB -0.257 18.963 19.000 0.366 0.000 0.808 140 A HN 0.362 nan 8.150 nan 0.000 0.455 141 A N 0.087 123.036 122.820 0.215 0.000 1.929 141 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 141 A C 1.826 179.559 177.584 0.248 0.000 1.176 141 A CA 1.437 53.655 52.037 0.301 0.000 0.628 141 A CB -0.340 18.826 19.000 0.276 0.000 0.816 141 A HN 0.588 nan 8.150 nan 0.000 0.444 142 E N -0.678 119.606 120.200 0.140 0.000 2.371 142 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 142 E C 1.888 178.508 176.600 0.033 0.000 1.012 142 E CA 0.570 57.029 56.400 0.098 0.000 0.860 142 E CB 0.030 29.772 29.700 0.071 0.000 0.811 142 E HN 0.585 nan 8.360 nan 0.000 0.502 143 K N 0.846 121.242 120.400 -0.007 0.000 2.116 143 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 143 K C 1.917 178.412 176.600 -0.176 0.000 1.052 143 K CA 0.591 56.839 56.287 -0.064 0.000 0.952 143 K CB 0.198 32.668 32.500 -0.049 0.000 0.729 143 K HN 0.094 nan 8.250 nan 0.000 0.446 144 L N -0.517 120.494 121.223 -0.353 0.000 2.209 144 L HA 0.002 4.341 4.340 -0.001 0.000 0.207 144 L C 1.176 177.572 176.870 -0.789 0.000 1.094 144 L CA 0.750 55.143 54.840 -0.746 0.000 0.790 144 L CB 0.063 41.345 42.059 -1.296 0.000 0.932 144 L HN 0.098 nan 8.230 nan 0.000 0.447 145 F N -0.936 119.029 119.950 0.025 0.000 2.767 145 F HA 0.496 5.023 4.527 -0.001 0.000 0.323 145 F C 1.246 177.071 175.800 0.042 0.000 1.091 145 F CA -0.076 57.945 58.000 0.034 0.000 1.192 145 F CB -0.124 38.904 39.000 0.046 0.000 1.056 145 F HN 0.005 nan 8.300 nan 0.000 0.571 146 G N 1.453 110.336 108.800 0.139 0.000 2.796 146 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.571 146 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.571 146 G C -0.589 174.378 174.900 0.111 0.000 1.370 146 G CA -1.073 44.086 45.100 0.098 0.000 0.856 146 G HN 0.139 nan 8.290 nan 0.000 0.538 147 K N 0.474 120.914 120.400 0.068 0.000 2.249 147 K HA 0.611 4.931 4.320 -0.001 0.000 0.280 147 K C 0.656 177.279 176.600 0.038 0.000 1.033 147 K CA 0.422 56.740 56.287 0.051 0.000 0.946 147 K CB 1.333 33.849 32.500 0.027 0.000 1.005 147 K HN 1.505 nan 8.250 nan 0.000 0.469 148 G N 1.836 110.649 108.800 0.023 0.000 2.322 148 G HA2 0.107 4.066 3.960 -0.001 0.000 0.295 148 G HA3 0.107 4.066 3.960 -0.001 0.000 0.295 148 G C -2.514 172.353 174.900 -0.056 0.000 1.369 148 G CA -0.828 44.258 45.100 -0.023 0.000 0.821 148 G HN 0.316 nan 8.290 nan 0.000 0.536 149 P HA -0.060 nan 4.420 nan 0.000 0.225 149 P C 0.920 178.154 177.300 -0.109 0.000 1.148 149 P CA 0.932 63.947 63.100 -0.142 0.000 0.779 149 P CB 0.051 31.637 31.700 -0.191 0.000 0.780 150 H N -0.147 118.908 119.070 -0.026 0.000 2.462 150 H HA 0.125 4.680 4.556 -0.001 0.000 0.292 150 H C 1.076 176.378 175.328 -0.044 0.000 1.049 150 H CA 0.394 56.416 56.048 -0.043 0.000 1.334 150 H CB -0.310 29.413 29.762 -0.065 0.000 1.404 150 H HN 0.226 nan 8.280 nan 0.000 0.544 151 I N 2.760 123.379 120.570 0.081 0.000 2.301 151 I HA 0.048 4.217 4.170 -0.001 0.000 0.292 151 I C -0.062 176.024 176.117 -0.051 0.000 1.046 151 I CA -0.334 60.986 61.300 0.033 0.000 1.282 151 I CB 0.635 38.669 38.000 0.057 0.000 1.409 151 I HN -0.265 nan 8.210 nan 0.000 0.484 152 K N 7.346 127.691 120.400 -0.092 0.000 2.240 152 K HA 0.434 4.753 4.320 -0.001 0.000 0.271 152 K C -0.630 175.607 176.600 -0.605 0.000 1.018 152 K CA -0.617 55.481 56.287 -0.314 0.000 0.874 152 K CB 1.424 33.807 32.500 -0.195 0.000 1.098 152 K HN 0.427 nan 8.250 nan 0.000 0.458 153 K N 2.812 122.808 120.400 -0.674 0.000 2.185 153 K HA 0.477 4.796 4.320 -0.001 0.000 0.269 153 K C -0.632 175.525 176.600 -0.739 0.000 0.987 153 K CA -0.466 55.510 56.287 -0.517 0.000 0.865 153 K CB 0.814 33.180 32.500 -0.224 0.000 1.090 153 K HN 0.252 nan 8.250 nan 0.000 0.450 154 F N 0.386 120.337 119.950 0.001 0.000 2.577 154 F HA 0.198 4.724 4.527 -0.001 0.000 0.318 154 F C 1.471 177.276 175.800 0.007 0.000 1.065 154 F CA -1.065 56.936 58.000 0.002 0.000 0.929 154 F CB 1.582 40.576 39.000 -0.010 0.000 1.237 154 F HN 0.489 nan 8.300 nan 0.000 0.468 155 E N 0.450 120.779 120.200 0.216 0.000 2.204 155 E HA -0.039 4.310 4.350 -0.001 0.000 0.194 155 E C 0.363 177.035 176.600 0.120 0.000 0.989 155 E CA 1.063 57.557 56.400 0.156 0.000 0.824 155 E CB 0.039 29.824 29.700 0.142 0.000 0.756 155 E HN 0.659 nan 8.360 nan 0.000 0.477 156 T N -4.771 109.846 114.554 0.104 0.000 2.916 156 T HA 0.359 4.709 4.350 -0.001 0.000 0.292 156 T C 0.879 175.596 174.700 0.029 0.000 1.055 156 T CA -0.322 61.803 62.100 0.042 0.000 1.009 156 T CB 1.459 70.361 68.868 0.057 0.000 1.118 156 T HN -0.189 nan 8.240 nan 0.000 0.497 157 T N 0.980 115.539 114.554 0.009 0.000 2.904 157 T HA -0.052 4.297 4.350 -0.001 0.000 0.267 157 T C 2.135 176.806 174.700 -0.047 0.000 1.059 157 T CA 0.932 63.039 62.100 0.012 0.000 1.137 157 T CB -0.316 68.613 68.868 0.100 0.000 0.879 157 T HN 0.477 nan 8.240 nan 0.000 0.467 158 V N 1.405 121.306 119.914 -0.022 0.000 2.250 158 V HA -0.193 3.926 4.120 -0.001 0.000 0.250 158 V C 2.632 178.649 176.094 -0.129 0.000 1.060 158 V CA 1.627 63.896 62.300 -0.053 0.000 1.030 158 V CB -0.738 31.094 31.823 0.014 0.000 0.643 158 V HN 0.319 nan 8.190 nan 0.000 0.445 159 V N -0.109 119.725 119.914 -0.135 0.000 2.515 159 V HA -0.216 3.903 4.120 -0.001 0.000 0.250 159 V C 2.621 178.379 176.094 -0.559 0.000 1.058 159 V CA 1.744 63.882 62.300 -0.270 0.000 1.064 159 V CB -0.971 30.738 31.823 -0.190 0.000 0.675 159 V HN 0.576 nan 8.190 nan 0.000 0.461 160 A N 0.194 122.739 122.820 -0.459 0.000 1.902 160 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 160 A C 2.141 179.526 177.584 -0.332 0.000 1.181 160 A CA 1.983 53.757 52.037 -0.438 0.000 0.623 160 A CB -0.525 18.479 19.000 0.006 0.000 0.818 160 A HN 0.521 nan 8.150 nan 0.000 0.443 161 I N -1.176 119.214 120.570 -0.300 0.000 2.286 161 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 161 I C 2.622 178.556 176.117 -0.305 0.000 1.115 161 I CA 1.479 62.563 61.300 -0.359 0.000 1.392 161 I CB -0.298 37.343 38.000 -0.599 0.000 1.065 161 I HN 0.305 nan 8.210 nan 0.000 0.418 162 M N -0.148 119.289 119.600 -0.271 0.000 2.296 162 M HA -0.151 4.328 4.480 -0.001 0.000 0.265 162 M C 2.014 178.192 176.300 -0.203 0.000 1.064 162 M CA 1.393 56.576 55.300 -0.195 0.000 1.109 162 M CB -0.127 32.376 32.600 -0.161 0.000 1.396 162 M HN 0.091 nan 8.290 nan 0.000 0.430 163 E N 0.040 120.058 120.200 -0.304 0.000 2.285 163 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 163 E C 1.883 178.405 176.600 -0.130 0.000 0.997 163 E CA 0.782 57.038 56.400 -0.240 0.000 0.845 163 E CB -0.103 29.365 29.700 -0.387 0.000 0.782 163 E HN 0.376 nan 8.360 nan 0.000 0.491 164 L N 0.410 121.547 121.223 -0.143 0.000 2.095 164 L HA -0.053 4.287 4.340 -0.001 0.000 0.204 164 L C 2.100 178.925 176.870 -0.076 0.000 1.080 164 L CA 1.209 55.991 54.840 -0.096 0.000 0.759 164 L CB -0.334 41.654 42.059 -0.118 0.000 0.914 164 L HN 0.027 nan 8.230 nan 0.000 0.439 165 L N 0.339 121.509 121.223 -0.087 0.000 2.056 165 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 165 L C 1.908 178.757 176.870 -0.034 0.000 1.078 165 L CA 1.476 56.287 54.840 -0.047 0.000 0.749 165 L CB -0.872 41.167 42.059 -0.032 0.000 0.901 165 L HN 0.523 nan 8.230 nan 0.000 0.433 166 N N -0.078 118.596 118.700 -0.044 0.000 2.398 166 N HA 0.027 4.766 4.740 -0.001 0.000 0.188 166 N C 1.211 176.709 175.510 -0.021 0.000 1.122 166 N CA 0.810 53.842 53.050 -0.029 0.000 0.866 166 N CB 0.304 38.771 38.487 -0.033 0.000 0.970 166 N HN 0.251 nan 8.380 nan 0.000 0.462 167 G N -1.625 107.161 108.800 -0.023 0.000 2.157 167 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.248 167 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.248 167 G C 0.962 175.861 174.900 -0.002 0.000 0.979 167 G CA 0.226 45.319 45.100 -0.012 0.000 0.650 167 G HN 0.665 nan 8.290 nan 0.000 0.529 168 G N -0.565 108.234 108.800 -0.001 0.000 2.408 168 G HA2 0.356 4.315 3.960 -0.001 0.000 0.217 168 G HA3 0.356 4.315 3.960 -0.001 0.000 0.217 168 G C 0.999 175.931 174.900 0.053 0.000 1.150 168 G CA 2.294 47.411 45.100 0.030 0.000 0.776 168 G HN 1.814 nan 8.290 nan 0.000 0.542 169 V N -3.575 116.361 119.914 0.036 0.000 2.960 169 V HA 0.563 4.682 4.120 -0.001 0.000 0.315 169 V C 0.115 176.211 176.094 0.004 0.000 1.087 169 V CA -0.783 61.543 62.300 0.043 0.000 0.982 169 V CB 2.086 33.962 31.823 0.088 0.000 1.039 169 V HN -0.018 nan 8.190 nan 0.000 0.437 170 D N 1.549 121.943 120.400 -0.010 0.000 2.213 170 D HA 0.370 5.010 4.640 -0.001 0.000 0.205 170 D C 0.686 176.972 176.300 -0.025 0.000 0.961 170 D CA 1.799 55.783 54.000 -0.027 0.000 0.853 170 D CB 0.989 41.757 40.800 -0.053 0.000 0.967 170 D HN 0.976 nan 8.370 nan 0.000 0.496 171 A N -0.101 122.709 122.820 -0.017 0.000 2.609 171 A HA 0.575 4.894 4.320 -0.001 0.000 0.291 171 A C -1.394 176.192 177.584 0.003 0.000 1.096 171 A CA -0.534 51.497 52.037 -0.009 0.000 0.684 171 A CB 1.896 20.897 19.000 0.001 0.000 1.282 171 A HN -0.107 nan 8.150 nan 0.000 0.412 172 V N 1.555 121.463 119.914 -0.010 0.000 2.531 172 V HA 0.436 4.555 4.120 -0.001 0.000 0.301 172 V C -0.711 175.373 176.094 -0.016 0.000 1.034 172 V CA -0.198 62.097 62.300 -0.008 0.000 0.865 172 V CB 1.541 33.331 31.823 -0.056 0.000 0.995 172 V HN 0.676 nan 8.190 nan 0.000 0.424 173 I N 4.407 124.977 120.570 -0.001 0.000 2.312 173 I HA 0.573 4.743 4.170 -0.001 0.000 0.290 173 I C 0.221 176.301 176.117 -0.062 0.000 1.008 173 I CA 0.246 61.513 61.300 -0.056 0.000 1.226 173 I CB 1.586 39.569 38.000 -0.029 0.000 1.371 173 I HN 0.676 nan 8.210 nan 0.000 0.468 174 T N 3.246 117.746 114.554 -0.090 0.000 2.754 174 T HA 0.276 4.625 4.350 -0.001 0.000 0.296 174 T C -1.192 173.483 174.700 -0.041 0.000 1.205 174 T CA -0.658 61.421 62.100 -0.034 0.000 1.009 174 T CB 1.434 70.300 68.868 -0.003 0.000 1.368 174 T HN 0.409 nan 8.240 nan 0.000 0.509 175 D N 2.378 122.817 120.400 0.064 0.000 2.423 175 D HA 0.120 4.759 4.640 -0.001 0.000 0.238 175 D C 1.460 177.783 176.300 0.038 0.000 1.142 175 D CA -0.042 54.015 54.000 0.096 0.000 0.884 175 D CB 0.642 41.623 40.800 0.301 0.000 1.199 175 D HN 0.596 nan 8.370 nan 0.000 0.438 176 N N 1.663 120.385 118.700 0.036 0.000 2.120 176 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 176 N C 1.360 176.909 175.510 0.064 0.000 1.024 176 N CA 1.472 54.536 53.050 0.023 0.000 0.852 176 N CB -0.498 37.993 38.487 0.007 0.000 1.003 176 N HN 0.367 nan 8.380 nan 0.000 0.424 177 A N 0.710 123.622 122.820 0.154 0.000 2.014 177 A HA 0.107 4.426 4.320 -0.001 0.000 0.218 177 A C 2.493 180.127 177.584 0.083 0.000 1.163 177 A CA 0.947 53.098 52.037 0.191 0.000 0.652 177 A CB -0.488 18.734 19.000 0.370 0.000 0.808 177 A HN 0.176 nan 8.150 nan 0.000 0.449 178 V N -0.350 119.577 119.914 0.022 0.000 2.283 178 V HA -0.162 3.958 4.120 -0.001 0.000 0.243 178 V C 3.049 179.089 176.094 -0.091 0.000 1.039 178 V CA 1.759 63.957 62.300 -0.170 0.000 1.016 178 V CB -1.125 30.401 31.823 -0.494 0.000 0.650 178 V HN 0.570 nan 8.190 nan 0.000 0.449 179 A N 0.554 123.340 122.820 -0.055 0.000 1.902 179 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 179 A C 2.033 179.630 177.584 0.022 0.000 1.181 179 A CA 2.102 54.126 52.037 -0.021 0.000 0.623 179 A CB -0.736 18.243 19.000 -0.036 0.000 0.818 179 A HN 0.586 nan 8.150 nan 0.000 0.443 180 N N -0.287 118.423 118.700 0.016 0.000 2.149 180 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 180 N C 1.679 177.192 175.510 0.006 0.000 1.019 180 N CA 1.643 54.706 53.050 0.022 0.000 0.857 180 N CB -0.353 38.156 38.487 0.037 0.000 0.997 180 N HN 0.682 nan 8.380 nan 0.000 0.426 181 E N -0.103 120.086 120.200 -0.018 0.000 2.107 181 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 181 E C 1.850 178.404 176.600 -0.076 0.000 0.982 181 E CA 0.803 57.157 56.400 -0.077 0.000 0.809 181 E CB -0.321 29.286 29.700 -0.155 0.000 0.756 181 E HN 0.456 nan 8.360 nan 0.000 0.459 182 Y N -0.381 119.839 120.300 -0.133 0.000 2.200 182 Y HA -0.154 4.395 4.550 -0.001 0.000 0.290 182 Y C 2.048 177.896 175.900 -0.086 0.000 1.137 182 Y CA 1.536 59.564 58.100 -0.120 0.000 1.163 182 Y CB -0.103 38.289 38.460 -0.114 0.000 0.988 182 Y HN -0.063 nan 8.280 nan 0.000 0.518 183 V N 0.374 120.359 119.914 0.119 0.000 2.295 183 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 183 V C 2.255 178.330 176.094 -0.033 0.000 1.049 183 V CA 2.315 64.651 62.300 0.060 0.000 1.024 183 V CB -0.583 31.274 31.823 0.057 0.000 0.648 183 V HN 0.218 nan 8.190 nan 0.000 0.447 184 K N 0.388 120.760 120.400 -0.047 0.000 2.148 184 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 184 K C 1.830 178.366 176.600 -0.105 0.000 1.050 184 K CA 1.233 57.482 56.287 -0.063 0.000 0.942 184 K CB -0.247 32.223 32.500 -0.049 0.000 0.724 184 K HN 0.400 nan 8.250 nan 0.000 0.446 185 N N 0.382 118.983 118.700 -0.165 0.000 2.424 185 N HA -0.003 4.736 4.740 -0.001 0.000 0.178 185 N C -0.492 174.861 175.510 -0.262 0.000 1.060 185 N CA 0.515 53.438 53.050 -0.213 0.000 0.901 185 N CB 0.251 38.580 38.487 -0.263 0.000 0.979 185 N HN 0.216 nan 8.380 nan 0.000 0.451 186 N N 1.080 119.601 118.700 -0.300 0.000 2.765 186 N HA 0.161 4.900 4.740 -0.001 0.000 0.277 186 N C -2.153 173.284 175.510 -0.122 0.000 1.750 186 N CA -0.913 51.969 53.050 -0.279 0.000 0.827 186 N CB 1.865 40.026 38.487 -0.544 0.000 1.200 186 N HN 0.138 nan 8.380 nan 0.000 0.494 187 P HA -0.038 nan 4.420 nan 0.000 0.222 187 P C 0.772 178.056 177.300 -0.027 0.000 1.153 187 P CA 0.943 64.018 63.100 -0.041 0.000 0.798 187 P CB 0.477 32.152 31.700 -0.040 0.000 0.796 188 N N 0.186 118.863 118.700 -0.037 0.000 2.453 188 N HA -0.076 4.663 4.740 -0.001 0.000 0.183 188 N C 1.458 176.964 175.510 -0.006 0.000 1.041 188 N CA 0.823 53.859 53.050 -0.023 0.000 0.900 188 N CB -0.290 38.179 38.487 -0.031 0.000 0.961 188 N HN 0.175 nan 8.380 nan 0.000 0.443 189 K N 0.902 121.305 120.400 0.005 0.000 2.365 189 K HA 0.074 4.393 4.320 -0.001 0.000 0.197 189 K C 0.034 176.660 176.600 0.043 0.000 1.042 189 K CA 0.121 56.435 56.287 0.045 0.000 0.987 189 K CB 0.275 32.848 32.500 0.122 0.000 0.779 189 K HN 0.001 nan 8.250 nan 0.000 0.484 190 K N 0.877 121.294 120.400 0.029 0.000 3.393 190 K HA -0.173 4.146 4.320 -0.001 0.000 0.272 190 K C -0.419 176.199 176.600 0.029 0.000 1.004 190 K CA 0.563 56.863 56.287 0.022 0.000 0.764 190 K CB -2.271 30.236 32.500 0.012 0.000 1.373 190 K HN 0.224 nan 8.250 nan 0.000 0.458 191 L N 0.750 122.001 121.223 0.048 0.000 2.334 191 L HA 0.382 4.722 4.340 -0.001 0.000 0.272 191 L C 0.877 177.767 176.870 0.034 0.000 1.020 191 L CA -0.791 54.074 54.840 0.042 0.000 0.812 191 L CB 1.661 43.761 42.059 0.067 0.000 1.264 191 L HN 0.255 nan 8.230 nan 0.000 0.439 192 Q N 0.882 120.694 119.800 0.020 0.000 2.394 192 Q HA 0.628 4.967 4.340 -0.001 0.000 0.273 192 Q C -1.530 174.478 176.000 0.015 0.000 1.089 192 Q CA -0.946 54.868 55.803 0.018 0.000 0.812 192 Q CB 2.595 31.342 28.738 0.015 0.000 1.353 192 Q HN 0.314 nan 8.270 nan 0.000 0.438 193 V N 3.241 123.165 119.914 0.016 0.000 2.385 193 V HA 0.262 4.381 4.120 -0.001 0.000 0.269 193 V C -0.311 175.795 176.094 0.021 0.000 1.043 193 V CA -0.606 61.702 62.300 0.012 0.000 0.906 193 V CB 0.956 32.786 31.823 0.011 0.000 0.995 193 V HN 0.688 nan 8.190 nan 0.000 0.467 194 I N 5.138 125.725 120.570 0.028 0.000 2.312 194 I HA 0.417 4.587 4.170 -0.001 0.000 0.290 194 I C 0.414 176.574 176.117 0.071 0.000 1.008 194 I CA -0.354 60.976 61.300 0.050 0.000 1.226 194 I CB 1.260 39.297 38.000 0.062 0.000 1.371 194 I HN 0.653 nan 8.210 nan 0.000 0.468 195 E N 4.671 124.915 120.200 0.074 0.000 2.175 195 E HA 0.290 4.640 4.350 -0.001 0.000 0.278 195 E C -0.908 175.779 176.600 0.144 0.000 0.969 195 E CA -0.565 55.895 56.400 0.100 0.000 0.796 195 E CB 2.133 31.869 29.700 0.061 0.000 1.104 195 E HN 0.290 nan 8.360 nan 0.000 0.395 196 D N 3.701 124.256 120.400 0.258 0.000 2.412 196 D HA 0.215 4.854 4.640 -0.001 0.000 0.276 196 D C -2.035 174.368 176.300 0.171 0.000 1.196 196 D CA -2.400 51.720 54.000 0.199 0.000 0.905 196 D CB 1.299 42.203 40.800 0.174 0.000 1.081 196 D HN 0.090 nan 8.370 nan 0.000 0.502 197 P HA -0.072 nan 4.420 nan 0.000 0.223 197 P C 1.236 178.545 177.300 0.016 0.000 1.151 197 P CA 0.692 63.832 63.100 0.067 0.000 0.787 197 P CB 0.594 32.317 31.700 0.037 0.000 0.788 198 K N -0.258 120.128 120.400 -0.023 0.000 2.062 198 K HA -0.012 4.307 4.320 -0.001 0.000 0.205 198 K C 1.652 178.174 176.600 -0.131 0.000 1.051 198 K CA 1.267 57.516 56.287 -0.063 0.000 0.941 198 K CB -0.378 32.085 32.500 -0.062 0.000 0.719 198 K HN -0.056 nan 8.250 nan 0.000 0.440 199 N N -0.861 117.690 118.700 -0.247 0.000 2.392 199 N HA 0.050 4.789 4.740 -0.001 0.000 0.177 199 N C -0.784 174.336 175.510 -0.650 0.000 1.066 199 N CA 0.410 53.161 53.050 -0.499 0.000 0.895 199 N CB 0.445 38.506 38.487 -0.709 0.000 0.988 199 N HN -0.007 nan 8.380 nan 0.000 0.457 200 F N 0.361 120.300 119.950 -0.018 0.000 2.493 200 F HA 0.641 5.167 4.527 -0.001 0.000 0.329 200 F C 0.412 176.199 175.800 -0.022 0.000 1.126 200 F CA -1.524 56.466 58.000 -0.016 0.000 0.937 200 F CB 1.251 40.247 39.000 -0.006 0.000 1.146 200 F HN -0.221 nan 8.300 nan 0.000 0.442 201 A N 1.415 124.329 122.820 0.157 0.000 2.248 201 A HA 0.699 5.018 4.320 -0.001 0.000 0.316 201 A C 0.068 177.670 177.584 0.029 0.000 1.101 201 A CA -0.623 51.456 52.037 0.069 0.000 0.875 201 A CB 0.384 19.414 19.000 0.049 0.000 1.207 201 A HN 0.635 nan 8.150 nan 0.000 0.504 202 S N 0.255 115.944 115.700 -0.017 0.000 2.560 202 S HA 0.244 4.713 4.470 -0.001 0.000 0.284 202 S C -0.087 174.418 174.600 -0.158 0.000 1.327 202 S CA 0.207 58.326 58.200 -0.135 0.000 1.055 202 S CB -0.003 63.119 63.200 -0.131 0.000 0.868 202 S HN 0.580 nan 8.310 nan 0.000 0.506 203 E N 0.887 120.885 120.200 -0.336 0.000 2.317 203 E HA 0.450 4.799 4.350 -0.001 0.000 0.270 203 E C -1.675 174.606 176.600 -0.532 0.000 0.885 203 E CA -0.600 55.657 56.400 -0.238 0.000 0.760 203 E CB 1.713 31.362 29.700 -0.086 0.000 1.227 203 E HN 0.555 nan 8.360 nan 0.000 0.434 204 Y N 0.620 120.879 120.300 -0.069 0.000 2.391 204 Y HA 0.318 4.867 4.550 -0.002 0.000 0.341 204 Y C -0.697 175.201 175.900 -0.004 0.000 0.965 204 Y CA -1.049 56.989 58.100 -0.103 0.000 1.067 204 Y CB 1.025 39.436 38.460 -0.081 0.000 1.199 204 Y HN 0.430 nan 8.280 nan 0.000 0.450 205 Y N 1.344 121.614 120.300 -0.050 0.000 2.309 205 Y HA 0.588 5.138 4.550 -0.001 0.000 0.327 205 Y C 0.724 176.516 175.900 -0.179 0.000 1.172 205 Y CA -1.461 56.502 58.100 -0.229 0.000 1.280 205 Y CB 1.091 39.185 38.460 -0.610 0.000 1.234 205 Y HN 0.684 nan 8.280 nan 0.000 0.512 206 G N 2.156 111.144 108.800 0.313 0.000 2.620 206 G HA2 0.548 4.507 3.960 -0.001 0.000 0.301 206 G HA3 0.548 4.507 3.960 -0.001 0.000 0.301 206 G C -1.230 174.046 174.900 0.626 0.000 1.347 206 G CA -1.139 44.298 45.100 0.563 0.000 0.971 206 G HN 0.480 nan 8.290 nan 0.000 0.488 207 M N 1.416 121.293 119.600 0.462 0.000 2.228 207 M HA 0.309 4.789 4.480 -0.001 0.000 0.351 207 M C 0.033 176.046 176.300 -0.477 0.000 1.233 207 M CA 0.098 55.372 55.300 -0.044 0.000 1.129 207 M CB 1.215 33.724 32.600 -0.150 0.000 1.604 207 M HN 0.413 nan 8.290 nan 0.000 0.457 208 I N 2.950 123.036 120.570 -0.806 0.000 2.525 208 I HA 0.574 4.743 4.170 -0.001 0.000 0.301 208 I C -1.446 173.954 176.117 -1.195 0.000 0.992 208 I CA -0.572 60.103 61.300 -1.042 0.000 1.162 208 I CB 0.973 38.367 38.000 -1.010 0.000 1.332 208 I HN 0.522 nan 8.210 nan 0.000 0.458 209 F N 5.233 124.978 119.950 -0.343 0.000 2.613 209 F HA 0.551 5.078 4.527 -0.002 0.000 0.314 209 F C -2.392 173.346 175.800 -0.103 0.000 1.075 209 F CA -2.382 55.508 58.000 -0.183 0.000 0.945 209 F CB 0.981 39.917 39.000 -0.107 0.000 1.310 209 F HN 0.228 nan 8.300 nan 0.000 0.467 210 P HA 0.056 nan 4.420 nan 0.000 0.269 210 P C -0.780 176.582 177.300 0.103 0.000 1.215 210 P CA -0.398 62.778 63.100 0.127 0.000 0.780 210 P CB 0.589 32.334 31.700 0.074 0.000 0.898 211 K N 2.663 123.096 120.400 0.053 0.000 2.485 211 K HA 0.018 4.338 4.320 -0.001 0.000 0.277 211 K C 0.440 177.049 176.600 0.015 0.000 0.990 211 K CA 0.632 56.936 56.287 0.028 0.000 0.994 211 K CB -0.681 31.811 32.500 -0.013 0.000 0.906 211 K HN 0.386 nan 8.250 nan 0.000 0.488 212 N N 0.307 119.011 118.700 0.007 0.000 2.741 212 N HA -0.216 4.523 4.740 -0.001 0.000 0.251 212 N C -0.890 174.601 175.510 -0.031 0.000 1.112 212 N CA 1.196 54.238 53.050 -0.014 0.000 0.750 212 N CB -1.850 36.630 38.487 -0.012 0.000 1.119 212 N HN 0.512 nan 8.380 nan 0.000 0.561 213 S N 0.750 116.429 115.700 -0.036 0.000 2.549 213 S HA 0.086 4.555 4.470 -0.001 0.000 0.283 213 S C 1.459 175.974 174.600 -0.141 0.000 1.320 213 S CA -0.110 58.051 58.200 -0.066 0.000 1.058 213 S CB 0.813 63.997 63.200 -0.028 0.000 0.882 213 S HN 0.259 nan 8.310 nan 0.000 0.498 214 E N 5.193 125.328 120.200 -0.109 0.000 2.481 214 E HA -0.032 4.317 4.350 -0.001 0.000 0.195 214 E C 1.450 177.954 176.600 -0.159 0.000 1.047 214 E CA 0.552 56.884 56.400 -0.113 0.000 0.867 214 E CB -0.336 29.326 29.700 -0.063 0.000 0.858 214 E HN 0.757 nan 8.360 nan 0.000 0.513 215 L N 0.716 121.810 121.223 -0.215 0.000 2.179 215 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 215 L C 2.795 179.368 176.870 -0.494 0.000 1.096 215 L CA 0.945 55.643 54.840 -0.237 0.000 0.779 215 L CB -0.445 41.569 42.059 -0.075 0.000 0.922 215 L HN 0.076 nan 8.230 nan 0.000 0.443 216 K N 1.113 120.956 120.400 -0.927 0.000 2.044 216 K HA -0.259 4.060 4.320 -0.001 0.000 0.210 216 K C 2.105 178.469 176.600 -0.394 0.000 1.049 216 K CA 1.785 57.422 56.287 -1.083 0.000 0.927 216 K CB -0.131 31.859 32.500 -0.851 0.000 0.713 216 K HN 0.267 nan 8.250 nan 0.000 0.443 217 A N 1.175 123.843 122.820 -0.253 0.000 1.933 217 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 217 A C 1.902 179.436 177.584 -0.083 0.000 1.175 217 A CA 1.761 53.724 52.037 -0.123 0.000 0.628 217 A CB -0.319 18.625 19.000 -0.093 0.000 0.814 217 A HN 0.385 nan 8.150 nan 0.000 0.444 218 K N -0.533 119.811 120.400 -0.094 0.000 2.062 218 K HA -0.008 4.311 4.320 -0.001 0.000 0.205 218 K C 1.827 178.417 176.600 -0.017 0.000 1.051 218 K CA 1.255 57.515 56.287 -0.046 0.000 0.941 218 K CB -0.292 32.184 32.500 -0.041 0.000 0.719 218 K HN 0.279 nan 8.250 nan 0.000 0.440 219 V N 2.049 121.954 119.914 -0.016 0.000 2.358 219 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 219 V C 1.655 177.796 176.094 0.078 0.000 1.047 219 V CA 1.849 64.189 62.300 0.067 0.000 1.035 219 V CB -0.421 31.536 31.823 0.222 0.000 0.658 219 V HN 0.270 nan 8.190 nan 0.000 0.452 220 D N -0.109 120.326 120.400 0.058 0.000 2.104 220 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 220 D C 2.169 178.496 176.300 0.045 0.000 0.994 220 D CA 1.845 55.885 54.000 0.067 0.000 0.830 220 D CB -0.180 40.645 40.800 0.042 0.000 0.959 220 D HN 0.610 nan 8.370 nan 0.000 0.452 221 E N 0.797 121.010 120.200 0.022 0.000 2.058 221 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 221 E C 1.869 178.485 176.600 0.028 0.000 0.997 221 E CA 1.708 58.119 56.400 0.018 0.000 0.801 221 E CB -0.286 29.417 29.700 0.006 0.000 0.746 221 E HN 0.164 nan 8.360 nan 0.000 0.450 222 A N 0.488 123.326 122.820 0.030 0.000 1.930 222 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 222 A C 2.208 179.822 177.584 0.050 0.000 1.175 222 A CA 1.414 53.472 52.037 0.035 0.000 0.627 222 A CB -0.801 18.215 19.000 0.027 0.000 0.815 222 A HN 0.412 nan 8.150 nan 0.000 0.443 223 L N -0.089 121.173 121.223 0.064 0.000 2.046 223 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 223 L C 2.179 179.090 176.870 0.069 0.000 1.077 223 L CA 2.167 57.059 54.840 0.086 0.000 0.747 223 L CB -0.506 41.624 42.059 0.118 0.000 0.896 223 L HN 0.326 nan 8.230 nan 0.000 0.432 224 K N -0.546 119.883 120.400 0.049 0.000 2.026 224 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 224 K C 2.092 178.714 176.600 0.037 0.000 1.048 224 K CA 1.460 57.766 56.287 0.031 0.000 0.929 224 K CB -0.454 32.059 32.500 0.023 0.000 0.713 224 K HN 0.458 nan 8.250 nan 0.000 0.439 225 N N 1.102 119.827 118.700 0.042 0.000 2.149 225 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 225 N C 1.692 177.240 175.510 0.064 0.000 1.019 225 N CA 1.177 54.254 53.050 0.046 0.000 0.857 225 N CB 0.080 38.591 38.487 0.040 0.000 0.997 225 N HN -0.049 nan 8.380 nan 0.000 0.426 226 V N 1.347 121.310 119.914 0.082 0.000 2.453 226 V HA -0.146 3.973 4.120 -0.001 0.000 0.247 226 V C 2.362 178.554 176.094 0.163 0.000 1.048 226 V CA 1.043 63.416 62.300 0.122 0.000 1.049 226 V CB -0.248 31.659 31.823 0.139 0.000 0.672 226 V HN 0.247 nan 8.190 nan 0.000 0.457 227 I N 0.260 120.904 120.570 0.124 0.000 2.233 227 I HA -0.164 4.006 4.170 -0.001 0.000 0.243 227 I C 2.317 178.481 176.117 0.079 0.000 1.093 227 I CA 1.238 62.592 61.300 0.090 0.000 1.380 227 I CB -0.484 37.483 38.000 -0.054 0.000 1.067 227 I HN 0.305 nan 8.210 nan 0.000 0.413 228 N N 0.664 119.397 118.700 0.055 0.000 2.166 228 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 228 N C 2.013 177.557 175.510 0.057 0.000 1.019 228 N CA 1.818 54.895 53.050 0.045 0.000 0.856 228 N CB -0.373 38.133 38.487 0.033 0.000 0.993 228 N HN 0.386 nan 8.380 nan 0.000 0.426 229 S N -1.149 114.592 115.700 0.069 0.000 2.489 229 S HA 0.158 4.627 4.470 -0.001 0.000 0.228 229 S C 1.498 176.147 174.600 0.083 0.000 0.995 229 S CA 0.912 59.153 58.200 0.068 0.000 0.934 229 S CB 0.100 63.340 63.200 0.066 0.000 0.771 229 S HN 0.439 nan 8.310 nan 0.000 0.522 230 G N 1.121 109.986 108.800 0.109 0.000 2.176 230 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.232 230 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.232 230 G C 0.748 175.746 174.900 0.164 0.000 0.986 230 G CA 0.483 45.662 45.100 0.131 0.000 0.643 230 G HN 0.533 nan 8.290 nan 0.000 0.522 231 K N 0.138 120.635 120.400 0.162 0.000 2.057 231 K HA -0.003 4.316 4.320 -0.001 0.000 0.207 231 K C 1.909 178.642 176.600 0.220 0.000 1.049 231 K CA 2.090 58.473 56.287 0.160 0.000 0.931 231 K CB -0.563 32.014 32.500 0.128 0.000 0.714 231 K HN 0.552 nan 8.250 nan 0.000 0.440 232 Y N 1.192 121.586 120.300 0.157 0.000 2.097 232 Y HA -0.294 4.255 4.550 -0.001 0.000 0.282 232 Y C 2.135 178.238 175.900 0.339 0.000 1.152 232 Y CA 2.913 61.157 58.100 0.239 0.000 1.136 232 Y CB -0.774 37.827 38.460 0.235 0.000 0.975 232 Y HN 0.322 nan 8.280 nan 0.000 0.498 233 T N -2.247 112.573 114.554 0.443 0.000 2.881 233 T HA -0.173 4.176 4.350 -0.001 0.000 0.270 233 T C 1.497 176.366 174.700 0.281 0.000 1.068 233 T CA 1.603 63.911 62.100 0.347 0.000 1.131 233 T CB -0.440 68.582 68.868 0.258 0.000 0.871 233 T HN 0.526 nan 8.240 nan 0.000 0.479 234 E N 0.953 121.286 120.200 0.221 0.000 2.072 234 E HA 0.046 4.395 4.350 -0.001 0.000 0.191 234 E C 2.120 178.833 176.600 0.188 0.000 0.985 234 E CA 1.110 57.612 56.400 0.170 0.000 0.801 234 E CB -0.312 29.462 29.700 0.123 0.000 0.750 234 E HN 0.542 nan 8.360 nan 0.000 0.452 235 I N 0.040 120.739 120.570 0.215 0.000 2.252 235 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 235 I C 2.239 178.683 176.117 0.544 0.000 1.102 235 I CA 0.979 62.452 61.300 0.288 0.000 1.385 235 I CB -0.206 37.877 38.000 0.139 0.000 1.064 235 I HN 0.134 nan 8.210 nan 0.000 0.414 236 Y N 1.951 122.506 120.300 0.425 0.000 2.181 236 Y HA -0.268 4.281 4.550 -0.001 0.000 0.288 236 Y C 2.495 178.658 175.900 0.440 0.000 1.146 236 Y CA 1.717 60.151 58.100 0.557 0.000 1.164 236 Y CB -0.038 38.590 38.460 0.280 0.000 0.982 236 Y HN -0.030 nan 8.280 nan 0.000 0.515 237 K N 0.183 120.857 120.400 0.457 0.000 2.097 237 K HA -0.225 4.094 4.320 -0.001 0.000 0.206 237 K C 2.196 178.856 176.600 0.101 0.000 1.049 237 K CA 1.623 58.073 56.287 0.272 0.000 0.933 237 K CB -0.171 32.448 32.500 0.198 0.000 0.717 237 K HN 0.232 nan 8.250 nan 0.000 0.442 238 K N 0.081 120.500 120.400 0.031 0.000 2.032 238 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 238 K C 1.461 177.814 176.600 -0.410 0.000 1.048 238 K CA 1.678 57.822 56.287 -0.238 0.000 0.927 238 K CB -0.067 32.210 32.500 -0.372 0.000 0.712 238 K HN 0.231 nan 8.250 nan 0.000 0.441 239 W N -1.146 120.044 121.300 -0.183 0.000 2.942 239 W HA 0.148 4.807 4.660 -0.001 0.000 0.263 239 W C 0.872 176.811 176.519 -0.967 0.000 1.296 239 W CA -0.329 56.666 57.345 -0.584 0.000 1.504 239 W CB 0.393 29.424 29.460 -0.715 0.000 1.096 239 W HN 0.006 nan 8.180 nan 0.000 0.639 240 F N -1.030 118.883 119.950 -0.061 0.000 2.798 240 F HA 0.377 4.904 4.527 -0.001 0.000 0.328 240 F C 1.758 177.530 175.800 -0.048 0.000 1.098 240 F CA 0.214 58.122 58.000 -0.153 0.000 1.172 240 F CB 0.149 38.868 39.000 -0.467 0.000 1.072 240 F HN -0.105 nan 8.300 nan 0.000 0.555 241 G N 1.732 110.595 108.800 0.104 0.000 2.187 241 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.261 241 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.261 241 G C 0.187 175.170 174.900 0.138 0.000 1.000 241 G CA 0.973 46.125 45.100 0.087 0.000 0.718 241 G HN 0.513 nan 8.290 nan 0.000 0.519 242 K N -1.081 119.459 120.400 0.233 0.000 2.509 242 K HA 0.659 4.979 4.320 -0.001 0.000 0.266 242 K C -0.702 176.088 176.600 0.316 0.000 0.987 242 K CA -1.227 55.200 56.287 0.234 0.000 0.868 242 K CB 1.689 34.313 32.500 0.208 0.000 1.421 242 K HN -0.048 nan 8.250 nan 0.000 0.444 243 E N 2.726 123.038 120.200 0.185 0.000 2.376 243 E HA 0.112 4.461 4.350 -0.001 0.000 0.266 243 E C -1.973 174.629 176.600 0.002 0.000 1.009 243 E CA -1.324 55.145 56.400 0.115 0.000 0.902 243 E CB 0.634 30.371 29.700 0.062 0.000 0.972 243 E HN 0.409 nan 8.360 nan 0.000 0.439 244 P HA 0.140 nan 4.420 nan 0.000 0.274 244 P C -0.808 176.332 177.300 -0.267 0.000 1.237 244 P CA -0.298 62.424 63.100 -0.631 0.000 0.793 244 P CB 0.810 31.947 31.700 -0.939 0.000 0.977 245 K N 2.004 122.255 120.400 -0.249 0.000 2.266 245 K HA 0.267 4.587 4.320 -0.001 0.000 0.274 245 K C 1.142 177.656 176.600 -0.142 0.000 1.090 245 K CA -0.349 55.852 56.287 -0.143 0.000 0.925 245 K CB 0.300 32.736 32.500 -0.106 0.000 1.225 245 K HN 0.370 nan 8.250 nan 0.000 0.458 246 L N 1.847 123.002 121.223 -0.112 0.000 2.362 246 L HA -0.177 4.162 4.340 -0.001 0.000 0.219 246 L C 1.585 178.402 176.870 -0.089 0.000 1.134 246 L CA 0.845 55.616 54.840 -0.114 0.000 0.807 246 L CB -0.334 41.669 42.059 -0.094 0.000 0.927 246 L HN 0.654 nan 8.230 nan 0.000 0.447 247 D N -0.011 120.349 120.400 -0.066 0.000 2.350 247 D HA -0.203 4.437 4.640 -0.001 0.000 0.216 247 D C 1.876 178.154 176.300 -0.037 0.000 0.968 247 D CA 0.826 54.797 54.000 -0.048 0.000 0.894 247 D CB -0.227 40.551 40.800 -0.036 0.000 0.909 247 D HN 0.248 nan 8.370 nan 0.000 0.520 248 R N -0.221 120.259 120.500 -0.033 0.000 2.280 248 R HA 0.185 4.524 4.340 -0.001 0.000 0.207 248 R C 1.662 177.998 176.300 0.061 0.000 1.043 248 R CA 0.379 56.502 56.100 0.039 0.000 1.006 248 R CB -0.056 30.239 30.300 -0.009 0.000 0.885 248 R HN 0.293 nan 8.270 nan 0.000 0.467 249 L N -0.032 121.172 121.223 -0.031 0.000 2.607 249 L HA 0.119 4.459 4.340 -0.001 0.000 0.228 249 L C 1.148 177.964 176.870 -0.089 0.000 1.123 249 L CA 0.316 55.126 54.840 -0.051 0.000 0.890 249 L CB 0.156 42.166 42.059 -0.081 0.000 1.103 249 L HN -0.079 nan 8.230 nan 0.000 0.468 250 K N 0.181 120.527 120.400 -0.090 0.000 2.514 250 K HA 0.240 4.559 4.320 -0.001 0.000 0.207 250 K C 0.233 176.766 176.600 -0.113 0.000 1.035 250 K CA -0.048 56.186 56.287 -0.089 0.000 1.113 250 K CB 0.699 33.162 32.500 -0.061 0.000 0.846 250 K HN 0.190 nan 8.250 nan 0.000 0.491 251 Q N 0.000 119.691 119.800 -0.182 0.000 2.315 251 Q HA 0.000 4.339 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 28.604 28.738 -0.224 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481