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 3ai2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDMGISGKVA VITGSSSGIG LAIAEGFAKE GAHIVLVARQ VDRLHEAARS DATA SEQUENCE LKEKFGVRVL EVAVDVATPE GVDAVVESVR SSFGGADILV NNAGTGSNET DATA SEQUENCE IMEAADEKWQ FYWELHVMAA VRLARGLVPG MRARGGGAII HNASICAVQP DATA SEQUENCE LWYEPIYNVT KAALMMFSKT LATEVIKDNI RVNCINPGLI LTPDWIKTAK DATA SEQUENCE ELTKDNGGDW KGYLQSVADE HAPIKRFASP EELANFFVFL CSERATYSVG DATA SEQUENCE SAYFVDGGML KTL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 D N 4.741 125.151 120.400 0.016 0.000 2.383 2 D HA 0.230 4.870 4.640 0.000 0.000 0.252 2 D C 0.839 177.145 176.300 0.009 0.000 1.166 2 D CA -0.019 53.987 54.000 0.009 0.000 0.879 2 D CB 0.953 41.755 40.800 0.003 0.000 1.164 2 D HN 0.628 nan 8.370 nan 0.000 0.462 3 M N 2.448 122.050 119.600 0.004 0.000 2.388 3 M HA 0.133 4.613 4.480 0.000 0.000 0.265 3 M C 1.551 177.840 176.300 -0.019 0.000 1.088 3 M CA 0.876 56.172 55.300 -0.006 0.000 1.134 3 M CB -0.905 31.695 32.600 0.001 0.000 1.384 3 M HN 0.705 nan 8.290 nan 0.000 0.447 4 G N 2.329 111.121 108.800 -0.013 0.000 2.176 4 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 4 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 4 G C 0.598 175.486 174.900 -0.020 0.000 1.024 4 G CA 0.586 45.675 45.100 -0.018 0.000 0.755 4 G HN 0.652 nan 8.290 nan 0.000 0.507 5 I N -2.500 118.062 120.570 -0.014 0.000 4.009 5 I HA 0.547 4.717 4.170 0.000 0.000 0.331 5 I C 0.876 176.966 176.117 -0.046 0.000 1.462 5 I CA 0.040 61.329 61.300 -0.018 0.000 1.117 5 I CB 0.680 38.698 38.000 0.029 0.000 1.091 5 I HN 0.112 nan 8.210 nan 0.000 0.410 6 S N 1.933 117.606 115.700 -0.046 0.000 2.546 6 S HA 0.353 4.823 4.470 0.000 0.000 0.290 6 S C 1.482 176.023 174.600 -0.098 0.000 1.290 6 S CA 1.195 59.351 58.200 -0.074 0.000 1.069 6 S CB 0.034 63.209 63.200 -0.041 0.000 0.846 6 S HN 1.003 nan 8.310 nan 0.000 0.495 7 G N 3.969 112.649 108.800 -0.200 0.000 2.179 7 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 7 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 7 G C 0.067 174.908 174.900 -0.098 0.000 0.977 7 G CA 0.441 45.444 45.100 -0.163 0.000 0.641 7 G HN 0.702 nan 8.290 nan 0.000 0.533 8 K N -0.184 120.131 120.400 -0.142 0.000 2.107 8 K HA 0.556 4.876 4.320 0.000 0.000 0.251 8 K C 0.104 176.590 176.600 -0.190 0.000 1.012 8 K CA -0.479 55.733 56.287 -0.126 0.000 0.920 8 K CB 1.794 34.219 32.500 -0.125 0.000 1.033 8 K HN 0.023 nan 8.250 nan 0.000 0.478 9 V N 1.727 121.505 119.914 -0.227 0.000 2.347 9 V HA 0.331 4.451 4.120 0.000 0.000 0.280 9 V C -0.391 175.483 176.094 -0.367 0.000 1.021 9 V CA -0.727 61.342 62.300 -0.386 0.000 0.847 9 V CB 0.995 32.520 31.823 -0.497 0.000 0.990 9 V HN 0.829 nan 8.190 nan 0.000 0.444 10 A N 5.324 127.905 122.820 -0.400 0.000 2.287 10 A HA 0.768 5.088 4.320 0.000 0.000 0.317 10 A C -0.579 176.816 177.584 -0.315 0.000 1.220 10 A CA -0.490 51.272 52.037 -0.458 0.000 0.835 10 A CB 1.197 19.724 19.000 -0.788 0.000 1.180 10 A HN 0.610 nan 8.150 nan 0.000 0.500 11 V N 4.012 123.781 119.914 -0.242 0.000 2.406 11 V HA 0.329 4.449 4.120 0.000 0.000 0.272 11 V C -0.576 175.450 176.094 -0.114 0.000 1.043 11 V CA 0.036 62.253 62.300 -0.140 0.000 0.915 11 V CB 0.688 32.454 31.823 -0.095 0.000 0.988 11 V HN 0.678 nan 8.190 nan 0.000 0.466 12 I N 4.620 125.149 120.570 -0.069 0.000 2.410 12 I HA 0.376 4.546 4.170 0.000 0.000 0.286 12 I C 0.540 176.644 176.117 -0.021 0.000 1.009 12 I CA -0.136 61.141 61.300 -0.038 0.000 1.111 12 I CB 2.089 40.084 38.000 -0.009 0.000 1.262 12 I HN 0.698 nan 8.210 nan 0.000 0.443 13 T N 1.792 116.336 114.554 -0.017 0.000 2.889 13 T HA 0.579 4.929 4.350 0.000 0.000 0.291 13 T C 0.877 175.576 174.700 -0.002 0.000 0.995 13 T CA -0.073 62.022 62.100 -0.008 0.000 1.092 13 T CB 1.345 70.208 68.868 -0.008 0.000 0.954 13 T HN 1.267 nan 8.240 nan 0.000 0.506 14 G N 1.892 110.694 108.800 0.003 0.000 2.298 14 G HA2 -0.215 3.745 3.960 0.000 0.000 0.287 14 G HA3 -0.215 3.745 3.960 0.000 0.000 0.287 14 G C 0.348 175.252 174.900 0.008 0.000 1.075 14 G CA 0.115 45.222 45.100 0.011 0.000 0.960 14 G HN 1.625 nan 8.290 nan 0.000 0.502 15 S N -1.179 114.527 115.700 0.009 0.000 2.601 15 S HA 0.416 4.886 4.470 0.000 0.000 0.244 15 S C 1.760 176.373 174.600 0.021 0.000 1.001 15 S CA 0.776 58.981 58.200 0.009 0.000 0.984 15 S CB 0.703 63.909 63.200 0.010 0.000 0.842 15 S HN 1.375 nan 8.310 nan 0.000 0.474 16 S N 1.174 116.889 115.700 0.024 0.000 2.501 16 S HA 0.251 4.721 4.470 0.000 0.000 0.220 16 S C 0.803 175.421 174.600 0.030 0.000 0.997 16 S CA 0.328 58.546 58.200 0.030 0.000 0.919 16 S CB -0.278 62.941 63.200 0.031 0.000 0.778 16 S HN 0.739 nan 8.310 nan 0.000 0.523 17 S N -1.357 114.359 115.700 0.028 0.000 2.727 17 S HA 0.761 5.231 4.470 0.000 0.000 0.278 17 S C 0.593 175.212 174.600 0.033 0.000 1.186 17 S CA -0.421 57.798 58.200 0.031 0.000 0.836 17 S CB 0.623 63.841 63.200 0.030 0.000 1.186 17 S HN 1.480 nan 8.310 nan 0.000 0.499 18 G N 1.068 109.894 108.800 0.043 0.000 2.596 18 G HA2 -0.282 3.678 3.960 0.000 0.000 0.295 18 G HA3 -0.282 3.678 3.960 0.000 0.000 0.295 18 G C 0.655 175.577 174.900 0.037 0.000 1.240 18 G CA 0.476 45.610 45.100 0.057 0.000 0.985 18 G HN 1.179 nan 8.290 nan 0.000 0.555 19 I N 1.750 122.341 120.570 0.035 0.000 2.286 19 I HA -0.048 4.122 4.170 0.000 0.000 0.248 19 I C 3.058 179.121 176.117 -0.091 0.000 1.115 19 I CA 1.892 63.183 61.300 -0.015 0.000 1.392 19 I CB -0.625 37.373 38.000 -0.003 0.000 1.065 19 I HN 0.637 nan 8.210 nan 0.000 0.418 20 G N 0.802 109.562 108.800 -0.066 0.000 2.422 20 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 20 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 20 G C 1.613 176.487 174.900 -0.043 0.000 1.146 20 G CA 0.555 45.608 45.100 -0.079 0.000 0.769 20 G HN 0.269 nan 8.290 nan 0.000 0.547 21 L N 1.265 122.482 121.223 -0.010 0.000 2.109 21 L HA 0.307 4.647 4.340 0.000 0.000 0.207 21 L C 2.937 179.811 176.870 0.007 0.000 1.086 21 L CA 1.896 56.744 54.840 0.015 0.000 0.760 21 L CB -0.766 41.313 42.059 0.033 0.000 0.910 21 L HN 0.207 nan 8.230 nan 0.000 0.437 22 A N -0.246 122.567 122.820 -0.011 0.000 1.933 22 A HA -0.149 4.171 4.320 0.000 0.000 0.218 22 A C 2.267 179.805 177.584 -0.076 0.000 1.175 22 A CA 1.982 54.006 52.037 -0.022 0.000 0.628 22 A CB -0.773 18.223 19.000 -0.007 0.000 0.814 22 A HN 0.500 nan 8.150 nan 0.000 0.444 23 I N -0.324 120.175 120.570 -0.118 0.000 2.202 23 I HA -0.254 3.916 4.170 0.000 0.000 0.242 23 I C 3.000 179.104 176.117 -0.022 0.000 1.091 23 I CA 0.955 62.161 61.300 -0.156 0.000 1.368 23 I CB -0.375 37.473 38.000 -0.254 0.000 1.058 23 I HN 0.349 nan 8.210 nan 0.000 0.410 24 A N 0.647 123.498 122.820 0.051 0.000 1.892 24 A HA -0.281 4.039 4.320 0.000 0.000 0.218 24 A C 2.201 179.775 177.584 -0.016 0.000 1.188 24 A CA 2.070 54.164 52.037 0.094 0.000 0.631 24 A CB -0.740 18.296 19.000 0.060 0.000 0.822 24 A HN 0.481 nan 8.150 nan 0.000 0.447 25 E N -0.917 119.236 120.200 -0.077 0.000 2.085 25 E HA -0.139 4.211 4.350 0.000 0.000 0.194 25 E C 2.160 178.479 176.600 -0.469 0.000 0.994 25 E CA 0.800 57.040 56.400 -0.266 0.000 0.801 25 E CB -0.415 29.256 29.700 -0.047 0.000 0.743 25 E HN 0.636 nan 8.360 nan 0.000 0.453 26 G N 0.647 109.264 108.800 -0.305 0.000 2.418 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 26 G C 1.226 175.883 174.900 -0.404 0.000 1.158 26 G CA 0.512 45.398 45.100 -0.358 0.000 0.771 26 G HN 0.111 nan 8.290 nan 0.000 0.545 27 F N 1.754 121.594 119.950 -0.184 0.000 2.146 27 F HA 0.105 4.632 4.527 0.000 0.000 0.298 27 F C 3.034 178.697 175.800 -0.228 0.000 1.096 27 F CA 0.659 58.560 58.000 -0.166 0.000 1.275 27 F CB -0.679 38.246 39.000 -0.125 0.000 1.008 27 F HN 0.241 nan 8.300 nan 0.000 0.480 28 A N -0.172 122.566 122.820 -0.137 0.000 1.908 28 A HA -0.281 4.039 4.320 0.000 0.000 0.218 28 A C 2.255 179.615 177.584 -0.373 0.000 1.181 28 A CA 2.062 53.944 52.037 -0.259 0.000 0.627 28 A CB -0.859 17.928 19.000 -0.354 0.000 0.818 28 A HN 0.354 nan 8.150 nan 0.000 0.445 29 K N -0.517 119.479 120.400 -0.673 0.000 2.103 29 K HA -0.160 4.160 4.320 0.000 0.000 0.207 29 K C 1.311 177.836 176.600 -0.124 0.000 1.048 29 K CA 1.582 57.636 56.287 -0.389 0.000 0.930 29 K CB -0.045 32.237 32.500 -0.364 0.000 0.716 29 K HN 0.359 nan 8.250 nan 0.000 0.444 30 E N -0.788 119.340 120.200 -0.120 0.000 2.489 30 E HA 0.027 4.377 4.350 0.000 0.000 0.193 30 E C 0.712 177.287 176.600 -0.042 0.000 1.057 30 E CA 0.747 57.116 56.400 -0.052 0.000 0.866 30 E CB 0.747 30.429 29.700 -0.031 0.000 0.916 30 E HN 0.596 nan 8.360 nan 0.000 0.500 31 G N 1.034 109.798 108.800 -0.060 0.000 2.141 31 G HA2 -0.276 3.684 3.960 0.000 0.000 0.231 31 G HA3 -0.276 3.684 3.960 0.000 0.000 0.231 31 G C 0.468 175.248 174.900 -0.201 0.000 0.984 31 G CA 0.143 45.191 45.100 -0.087 0.000 0.660 31 G HN 0.475 nan 8.290 nan 0.000 0.525 32 A N 0.790 123.520 122.820 -0.151 0.000 2.388 32 A HA 0.620 4.940 4.320 0.000 0.000 0.257 32 A C 0.586 178.011 177.584 -0.266 0.000 1.095 32 A CA -0.312 51.588 52.037 -0.228 0.000 0.791 32 A CB 0.203 19.141 19.000 -0.104 0.000 1.029 32 A HN 0.455 nan 8.150 nan 0.000 0.489 33 H N 1.228 120.236 119.070 -0.103 0.000 2.629 33 H HA 0.356 4.912 4.556 0.000 0.000 0.357 33 H C -0.206 174.988 175.328 -0.223 0.000 1.121 33 H CA -0.121 55.854 56.048 -0.123 0.000 1.406 33 H CB 0.748 30.402 29.762 -0.180 0.000 1.456 33 H HN 0.362 nan 8.280 nan 0.000 0.579 34 I N 2.644 123.221 120.570 0.011 0.000 2.465 34 I HA 0.120 4.290 4.170 0.000 0.000 0.291 34 I C -0.059 176.060 176.117 0.003 0.000 1.014 34 I CA -0.777 60.503 61.300 -0.035 0.000 1.093 34 I CB 1.829 39.850 38.000 0.035 0.000 1.267 34 I HN 0.171 nan 8.210 nan 0.000 0.431 35 V N 6.703 126.592 119.914 -0.042 0.000 2.328 35 V HA 0.385 4.505 4.120 0.000 0.000 0.278 35 V C 0.297 176.403 176.094 0.020 0.000 1.021 35 V CA -0.545 61.778 62.300 0.037 0.000 0.838 35 V CB 1.382 33.222 31.823 0.029 0.000 0.999 35 V HN 0.432 nan 8.190 nan 0.000 0.447 36 L N 5.500 126.749 121.223 0.044 0.000 2.312 36 L HA 0.641 4.981 4.340 0.000 0.000 0.281 36 L C -0.528 176.361 176.870 0.031 0.000 1.070 36 L CA -0.541 54.319 54.840 0.033 0.000 0.805 36 L CB 1.716 43.800 42.059 0.041 0.000 1.174 36 L HN 0.353 nan 8.230 nan 0.000 0.434 37 V N 2.462 122.387 119.914 0.018 0.000 2.525 37 V HA 0.888 5.008 4.120 0.000 0.000 0.299 37 V C -0.212 175.888 176.094 0.011 0.000 1.034 37 V CA -0.399 61.909 62.300 0.013 0.000 0.863 37 V CB 1.475 33.300 31.823 0.003 0.000 0.999 37 V HN 0.955 nan 8.190 nan 0.000 0.423 38 A N 4.291 127.119 122.820 0.013 0.000 2.566 38 A HA 0.714 5.034 4.320 0.000 0.000 0.290 38 A C 0.133 177.723 177.584 0.010 0.000 1.071 38 A CA -0.630 51.414 52.037 0.011 0.000 0.658 38 A CB 1.335 20.346 19.000 0.018 0.000 1.285 38 A HN 0.626 nan 8.150 nan 0.000 0.427 39 R N -0.125 120.379 120.500 0.007 0.000 2.062 39 R HA 0.030 4.370 4.340 0.000 0.000 0.226 39 R C 0.168 176.475 176.300 0.010 0.000 1.125 39 R CA 0.975 57.078 56.100 0.005 0.000 0.966 39 R CB -0.074 30.228 30.300 0.002 0.000 0.861 39 R HN 0.753 nan 8.270 nan 0.000 0.433 40 Q N 1.119 120.928 119.800 0.014 0.000 2.296 40 Q HA 0.051 4.391 4.340 0.000 0.000 0.263 40 Q C 0.919 176.934 176.000 0.025 0.000 1.026 40 Q CA -0.368 55.445 55.803 0.016 0.000 0.912 40 Q CB 1.716 30.463 28.738 0.015 0.000 1.198 40 Q HN 0.065 nan 8.270 nan 0.000 0.407 41 V N 2.883 122.810 119.914 0.021 0.000 2.343 41 V HA -0.282 3.838 4.120 0.000 0.000 0.247 41 V C 1.498 177.625 176.094 0.055 0.000 1.051 41 V CA 2.386 64.703 62.300 0.030 0.000 1.036 41 V CB -0.280 31.546 31.823 0.005 0.000 0.654 41 V HN 0.817 nan 8.190 nan 0.000 0.451 42 D N -0.597 119.828 120.400 0.042 0.000 2.137 42 D HA -0.100 4.540 4.640 0.000 0.000 0.202 42 D C 2.405 178.756 176.300 0.086 0.000 0.970 42 D CA 0.778 54.818 54.000 0.066 0.000 0.837 42 D CB -0.004 40.818 40.800 0.036 0.000 0.981 42 D HN 0.287 nan 8.370 nan 0.000 0.475 43 R N -0.230 120.303 120.500 0.055 0.000 2.105 43 R HA -0.116 4.224 4.340 0.000 0.000 0.239 43 R C 2.158 178.493 176.300 0.057 0.000 1.135 43 R CA 0.750 56.879 56.100 0.048 0.000 0.967 43 R CB -0.387 29.933 30.300 0.032 0.000 0.861 43 R HN 0.245 nan 8.270 nan 0.000 0.442 44 L N -0.033 121.230 121.223 0.067 0.000 2.027 44 L HA -0.144 4.196 4.340 0.000 0.000 0.206 44 L C 2.274 179.196 176.870 0.086 0.000 1.074 44 L CA 1.939 56.819 54.840 0.068 0.000 0.745 44 L CB -0.631 41.467 42.059 0.065 0.000 0.898 44 L HN 0.122 nan 8.230 nan 0.000 0.433 45 H N -0.319 118.763 119.070 0.021 0.000 2.352 45 H HA -0.241 4.316 4.556 0.000 0.000 0.299 45 H C 2.213 177.556 175.328 0.025 0.000 1.097 45 H CA 2.230 58.291 56.048 0.022 0.000 1.311 45 H CB 0.049 29.820 29.762 0.015 0.000 1.377 45 H HN 0.627 nan 8.280 nan 0.000 0.504 46 E N -0.325 119.903 120.200 0.046 0.000 2.106 46 E HA -0.153 4.197 4.350 0.000 0.000 0.192 46 E C 2.264 178.855 176.600 -0.015 0.000 0.984 46 E CA 0.936 57.339 56.400 0.003 0.000 0.806 46 E CB -0.257 29.468 29.700 0.041 0.000 0.750 46 E HN 0.537 nan 8.360 nan 0.000 0.458 47 A N 1.418 124.243 122.820 0.008 0.000 1.873 47 A HA -0.035 4.285 4.320 0.000 0.000 0.215 47 A C 2.484 180.076 177.584 0.014 0.000 1.186 47 A CA 1.757 53.807 52.037 0.023 0.000 0.616 47 A CB -0.921 18.101 19.000 0.036 0.000 0.823 47 A HN 0.443 nan 8.150 nan 0.000 0.442 48 A N -0.278 122.532 122.820 -0.017 0.000 1.908 48 A HA -0.212 4.108 4.320 0.000 0.000 0.218 48 A C 2.291 179.842 177.584 -0.054 0.000 1.181 48 A CA 1.831 53.852 52.037 -0.027 0.000 0.627 48 A CB -0.553 18.414 19.000 -0.056 0.000 0.818 48 A HN 0.542 nan 8.150 nan 0.000 0.445 49 R N 0.042 120.462 120.500 -0.134 0.000 2.081 49 R HA -0.137 4.203 4.340 0.000 0.000 0.235 49 R C 2.471 178.743 176.300 -0.047 0.000 1.131 49 R CA 2.046 58.075 56.100 -0.118 0.000 0.960 49 R CB -0.297 29.911 30.300 -0.153 0.000 0.856 49 R HN 0.627 nan 8.270 nan 0.000 0.436 50 S N -0.013 115.673 115.700 -0.024 0.000 2.414 50 S HA -0.052 4.418 4.470 0.000 0.000 0.227 50 S C 1.990 176.597 174.600 0.011 0.000 1.022 50 S CA 0.327 58.518 58.200 -0.016 0.000 0.958 50 S CB -0.078 63.121 63.200 -0.002 0.000 0.797 50 S HN 0.203 nan 8.310 nan 0.000 0.493 51 L N 2.097 123.378 121.223 0.097 0.000 1.994 51 L HA 0.101 4.441 4.340 0.000 0.000 0.208 51 L C 2.603 179.587 176.870 0.188 0.000 1.071 51 L CA 1.748 56.737 54.840 0.248 0.000 0.745 51 L CB -1.210 40.982 42.059 0.223 0.000 0.892 51 L HN 0.359 nan 8.230 nan 0.000 0.431 52 K N -0.466 119.994 120.400 0.100 0.000 2.063 52 K HA -0.208 4.112 4.320 0.000 0.000 0.208 52 K C 1.927 178.546 176.600 0.032 0.000 1.048 52 K CA 1.564 57.897 56.287 0.077 0.000 0.928 52 K CB -0.082 32.442 32.500 0.040 0.000 0.713 52 K HN 0.453 nan 8.250 nan 0.000 0.442 53 E N 0.374 120.563 120.200 -0.019 0.000 2.112 53 E HA -0.131 4.219 4.350 0.000 0.000 0.190 53 E C 1.901 178.419 176.600 -0.136 0.000 0.979 53 E CA 0.881 57.245 56.400 -0.060 0.000 0.814 53 E CB 0.177 29.839 29.700 -0.064 0.000 0.762 53 E HN 0.051 nan 8.360 nan 0.000 0.460 54 K N -0.385 119.855 120.400 -0.267 0.000 2.137 54 K HA 0.001 4.321 4.320 0.000 0.000 0.202 54 K C 1.124 177.335 176.600 -0.649 0.000 1.052 54 K CA 0.935 56.859 56.287 -0.606 0.000 0.961 54 K CB 0.188 31.991 32.500 -1.161 0.000 0.741 54 K HN 0.025 nan 8.250 nan 0.000 0.452 55 F N -1.643 118.320 119.950 0.021 0.000 2.752 55 F HA 0.317 4.844 4.527 -0.000 0.000 0.310 55 F C 1.182 177.002 175.800 0.032 0.000 1.097 55 F CA 0.067 58.082 58.000 0.024 0.000 1.238 55 F CB 0.460 39.476 39.000 0.027 0.000 1.061 55 F HN 0.077 nan 8.300 nan 0.000 0.591 56 G N 1.680 110.570 108.800 0.150 0.000 2.179 56 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 56 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 56 G C 0.183 175.179 174.900 0.160 0.000 1.010 56 G CA 0.334 45.506 45.100 0.120 0.000 0.736 56 G HN 0.479 nan 8.290 nan 0.000 0.513 57 V N -3.490 116.546 119.914 0.203 0.000 3.109 57 V HA 0.810 4.930 4.120 0.000 0.000 0.317 57 V C 0.868 177.136 176.094 0.290 0.000 1.074 57 V CA -1.649 60.806 62.300 0.260 0.000 1.033 57 V CB 1.071 33.011 31.823 0.195 0.000 1.111 57 V HN 0.359 nan 8.190 nan 0.000 0.458 58 R N 0.823 121.580 120.500 0.429 0.000 2.491 58 R HA 0.617 4.958 4.340 0.000 0.000 0.283 58 R C -1.072 175.385 176.300 0.261 0.000 1.072 58 R CA -0.309 55.934 56.100 0.238 0.000 1.048 58 R CB 1.089 31.435 30.300 0.077 0.000 0.983 58 R HN 0.635 nan 8.270 nan 0.000 0.450 59 V N 4.577 124.602 119.914 0.185 0.000 2.577 59 V HA 0.281 4.401 4.120 0.000 0.000 0.303 59 V C -0.901 175.285 176.094 0.153 0.000 1.042 59 V CA -0.929 61.472 62.300 0.168 0.000 0.872 59 V CB 1.695 33.583 31.823 0.109 0.000 0.998 59 V HN 0.483 nan 8.190 nan 0.000 0.423 60 L N 4.402 125.744 121.223 0.198 0.000 2.317 60 L HA 0.683 5.023 4.340 0.000 0.000 0.281 60 L C -0.182 176.755 176.870 0.111 0.000 1.024 60 L CA 0.176 55.110 54.840 0.156 0.000 0.810 60 L CB 1.665 43.876 42.059 0.254 0.000 1.240 60 L HN 0.715 nan 8.230 nan 0.000 0.427 61 E N 3.918 124.168 120.200 0.083 0.000 2.166 61 E HA 0.583 4.933 4.350 0.000 0.000 0.275 61 E C -1.320 175.316 176.600 0.060 0.000 0.941 61 E CA -0.761 55.684 56.400 0.074 0.000 0.784 61 E CB 2.218 31.973 29.700 0.091 0.000 1.115 61 E HN 0.438 nan 8.360 nan 0.000 0.399 62 V N 2.028 121.971 119.914 0.049 0.000 2.380 62 V HA 0.455 4.575 4.120 0.000 0.000 0.286 62 V C -0.374 175.735 176.094 0.025 0.000 1.015 62 V CA -0.903 61.417 62.300 0.034 0.000 0.834 62 V CB 1.366 33.207 31.823 0.029 0.000 1.009 62 V HN 0.769 nan 8.190 nan 0.000 0.428 63 A N 5.581 128.414 122.820 0.022 0.000 2.478 63 A HA 0.801 5.121 4.320 0.000 0.000 0.327 63 A C -0.146 177.441 177.584 0.005 0.000 1.431 63 A CA -0.302 51.746 52.037 0.017 0.000 1.014 63 A CB 0.246 19.258 19.000 0.021 0.000 1.143 63 A HN 1.395 nan 8.150 nan 0.000 0.532 64 V N -0.881 119.033 119.914 -0.001 0.000 3.188 64 V HA 0.562 4.682 4.120 0.000 0.000 0.305 64 V C -0.856 175.225 176.094 -0.022 0.000 1.232 64 V CA -1.126 61.167 62.300 -0.011 0.000 1.043 64 V CB 1.910 33.725 31.823 -0.014 0.000 1.068 64 V HN 0.507 nan 8.190 nan 0.000 0.439 65 D N 1.504 121.884 120.400 -0.033 0.000 2.344 65 D HA 0.236 4.876 4.640 0.000 0.000 0.253 65 D C 1.184 177.439 176.300 -0.075 0.000 1.255 65 D CA 0.396 54.361 54.000 -0.057 0.000 0.894 65 D CB 1.535 42.299 40.800 -0.060 0.000 1.067 65 D HN 0.888 nan 8.370 nan 0.000 0.492 66 V N 2.378 122.243 119.914 -0.082 0.000 3.444 66 V HA 0.078 4.198 4.120 0.000 0.000 0.271 66 V C 1.674 177.686 176.094 -0.137 0.000 1.188 66 V CA 1.103 63.349 62.300 -0.090 0.000 1.168 66 V CB -0.685 31.096 31.823 -0.071 0.000 0.810 66 V HN 0.473 nan 8.190 nan 0.000 0.500 67 A N 1.076 123.785 122.820 -0.185 0.000 2.238 67 A HA 0.290 4.610 4.320 0.000 0.000 0.208 67 A C 1.259 178.729 177.584 -0.190 0.000 1.177 67 A CA 0.887 52.773 52.037 -0.252 0.000 0.804 67 A CB -0.734 18.012 19.000 -0.423 0.000 0.823 67 A HN 0.793 nan 8.150 nan 0.000 0.482 68 T N -5.148 109.327 114.554 -0.131 0.000 2.885 68 T HA 0.547 4.897 4.350 0.000 0.000 0.285 68 T C -2.278 172.377 174.700 -0.074 0.000 1.019 68 T CA -1.921 60.125 62.100 -0.091 0.000 1.010 68 T CB 2.082 70.911 68.868 -0.065 0.000 1.022 68 T HN -0.105 nan 8.240 nan 0.000 0.466 69 P HA -0.045 nan 4.420 nan 0.000 0.215 69 P C 1.141 178.420 177.300 -0.036 0.000 1.153 69 P CA 1.027 64.099 63.100 -0.046 0.000 0.853 69 P CB 0.126 31.807 31.700 -0.031 0.000 0.788 70 E N -0.532 119.650 120.200 -0.030 0.000 2.110 70 E HA -0.098 4.252 4.350 0.000 0.000 0.193 70 E C 2.283 178.868 176.600 -0.024 0.000 0.988 70 E CA 1.550 57.936 56.400 -0.022 0.000 0.804 70 E CB -1.396 28.293 29.700 -0.018 0.000 0.745 70 E HN 0.227 nan 8.360 nan 0.000 0.458 71 G N 0.423 109.204 108.800 -0.032 0.000 2.421 71 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 71 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 71 G C 1.755 176.637 174.900 -0.030 0.000 1.171 71 G CA 0.959 46.040 45.100 -0.032 0.000 0.775 71 G HN 0.189 nan 8.290 nan 0.000 0.543 72 V N 1.594 121.485 119.914 -0.039 0.000 2.287 72 V HA -0.198 3.922 4.120 0.000 0.000 0.248 72 V C 2.628 178.710 176.094 -0.020 0.000 1.053 72 V CA 2.275 64.555 62.300 -0.034 0.000 1.027 72 V CB -0.494 31.300 31.823 -0.047 0.000 0.646 72 V HN 0.299 nan 8.190 nan 0.000 0.447 73 D N 0.458 120.847 120.400 -0.019 0.000 2.133 73 D HA -0.189 4.451 4.640 0.000 0.000 0.195 73 D C 2.194 178.490 176.300 -0.006 0.000 0.997 73 D CA 1.807 55.801 54.000 -0.011 0.000 0.840 73 D CB -0.378 40.415 40.800 -0.011 0.000 0.947 73 D HN 0.484 nan 8.370 nan 0.000 0.452 74 A N 0.526 123.341 122.820 -0.008 0.000 1.930 74 A HA -0.109 4.211 4.320 0.000 0.000 0.217 74 A C 2.563 180.149 177.584 0.004 0.000 1.175 74 A CA 1.096 53.131 52.037 -0.003 0.000 0.627 74 A CB -0.645 18.352 19.000 -0.005 0.000 0.815 74 A HN 0.147 nan 8.150 nan 0.000 0.443 75 V N -0.326 119.590 119.914 0.002 0.000 2.261 75 V HA -0.245 3.875 4.120 0.000 0.000 0.246 75 V C 2.584 178.689 176.094 0.018 0.000 1.047 75 V CA 2.034 64.341 62.300 0.010 0.000 1.015 75 V CB -0.930 30.893 31.823 0.001 0.000 0.642 75 V HN 0.365 nan 8.190 nan 0.000 0.446 76 V N 0.234 120.154 119.914 0.010 0.000 2.282 76 V HA -0.317 3.803 4.120 0.000 0.000 0.249 76 V C 2.603 178.708 176.094 0.020 0.000 1.057 76 V CA 2.508 64.816 62.300 0.014 0.000 1.032 76 V CB -0.700 31.127 31.823 0.007 0.000 0.645 76 V HN 0.655 nan 8.190 nan 0.000 0.447 77 E N 0.457 120.664 120.200 0.013 0.000 2.106 77 E HA -0.143 4.207 4.350 0.000 0.000 0.192 77 E C 2.234 178.842 176.600 0.012 0.000 0.984 77 E CA 1.747 58.152 56.400 0.010 0.000 0.806 77 E CB -0.360 29.341 29.700 0.002 0.000 0.750 77 E HN 0.588 nan 8.360 nan 0.000 0.458 78 S N -0.513 115.198 115.700 0.019 0.000 2.368 78 S HA -0.102 4.368 4.470 0.000 0.000 0.224 78 S C 2.050 176.683 174.600 0.055 0.000 1.029 78 S CA 1.060 59.273 58.200 0.022 0.000 0.988 78 S CB -0.327 62.892 63.200 0.031 0.000 0.838 78 S HN 0.173 nan 8.310 nan 0.000 0.462 79 V N 2.286 122.256 119.914 0.093 0.000 2.287 79 V HA -0.214 3.906 4.120 0.000 0.000 0.248 79 V C 2.582 178.757 176.094 0.134 0.000 1.053 79 V CA 1.963 64.365 62.300 0.171 0.000 1.027 79 V CB -0.667 31.223 31.823 0.113 0.000 0.646 79 V HN 0.408 nan 8.190 nan 0.000 0.447 80 R N -0.161 120.378 120.500 0.065 0.000 2.070 80 R HA -0.173 4.167 4.340 0.000 0.000 0.233 80 R C 2.675 178.986 176.300 0.018 0.000 1.137 80 R CA 1.901 58.027 56.100 0.044 0.000 0.945 80 R CB -0.598 29.716 30.300 0.023 0.000 0.845 80 R HN 0.463 nan 8.270 nan 0.000 0.430 81 S N -0.240 115.455 115.700 -0.007 0.000 2.368 81 S HA -0.155 4.315 4.470 0.000 0.000 0.226 81 S C 1.901 176.435 174.600 -0.110 0.000 1.044 81 S CA 2.125 60.297 58.200 -0.046 0.000 1.062 81 S CB -0.157 63.016 63.200 -0.045 0.000 0.931 81 S HN 0.487 nan 8.310 nan 0.000 0.440 82 S N -0.781 114.813 115.700 -0.176 0.000 2.439 82 S HA 0.252 4.722 4.470 0.000 0.000 0.224 82 S C 0.961 175.200 174.600 -0.601 0.000 1.029 82 S CA 0.596 58.521 58.200 -0.459 0.000 0.946 82 S CB -0.106 62.676 63.200 -0.697 0.000 0.797 82 S HN 0.609 nan 8.310 nan 0.000 0.504 83 F N -0.182 119.750 119.950 -0.029 0.000 2.831 83 F HA 0.402 4.929 4.527 0.000 0.000 0.334 83 F C 1.808 177.597 175.800 -0.018 0.000 1.071 83 F CA 0.235 58.218 58.000 -0.028 0.000 1.172 83 F CB 0.376 39.362 39.000 -0.022 0.000 1.054 83 F HN 0.280 nan 8.300 nan 0.000 0.572 84 G N 0.384 109.260 108.800 0.127 0.000 2.812 84 G HA2 0.013 3.973 3.960 0.000 0.000 0.219 84 G HA3 0.013 3.973 3.960 0.000 0.000 0.219 84 G C 0.595 175.542 174.900 0.078 0.000 1.275 84 G CA -0.060 45.088 45.100 0.080 0.000 0.769 84 G HN 0.949 nan 8.290 nan 0.000 0.527 85 G N -0.947 107.912 108.800 0.098 0.000 2.550 85 G HA2 0.781 4.741 3.960 0.000 0.000 0.293 85 G HA3 0.781 4.741 3.960 0.000 0.000 0.293 85 G C -0.755 174.159 174.900 0.024 0.000 1.402 85 G CA 0.812 45.943 45.100 0.052 0.000 0.784 85 G HN 1.781 nan 8.290 nan 0.000 0.482 86 A N -0.669 122.139 122.820 -0.020 0.000 2.306 86 A HA 0.702 5.022 4.320 0.000 0.000 0.330 86 A C 0.349 177.883 177.584 -0.084 0.000 1.146 86 A CA -0.352 51.635 52.037 -0.083 0.000 0.827 86 A CB 0.998 19.945 19.000 -0.088 0.000 1.178 86 A HN 0.495 nan 8.150 nan 0.000 0.490 87 D N 0.423 120.749 120.400 -0.124 0.000 2.324 87 D HA 0.165 4.805 4.640 0.000 0.000 0.212 87 D C 0.025 176.243 176.300 -0.136 0.000 0.984 87 D CA 1.275 55.207 54.000 -0.113 0.000 0.885 87 D CB 0.367 41.095 40.800 -0.120 0.000 0.996 87 D HN 0.503 nan 8.370 nan 0.000 0.505 88 I N 1.070 121.521 120.570 -0.198 0.000 2.545 88 I HA 0.268 4.438 4.170 0.000 0.000 0.292 88 I C -1.281 174.707 176.117 -0.216 0.000 1.040 88 I CA -1.005 60.154 61.300 -0.235 0.000 1.068 88 I CB 2.956 40.703 38.000 -0.421 0.000 1.251 88 I HN -0.226 nan 8.210 nan 0.000 0.424 89 L N 7.692 128.823 121.223 -0.153 0.000 2.409 89 L HA 0.644 4.984 4.340 0.000 0.000 0.272 89 L C -1.388 175.427 176.870 -0.092 0.000 0.980 89 L CA -0.447 54.321 54.840 -0.120 0.000 0.826 89 L CB 1.886 43.895 42.059 -0.083 0.000 1.268 89 L HN 0.305 nan 8.230 nan 0.000 0.407 90 V N 5.163 125.041 119.914 -0.060 0.000 2.350 90 V HA 0.448 4.568 4.120 0.000 0.000 0.285 90 V C -0.143 175.951 176.094 0.001 0.000 1.014 90 V CA -0.719 61.595 62.300 0.023 0.000 0.831 90 V CB 1.198 33.096 31.823 0.125 0.000 1.000 90 V HN 0.739 nan 8.190 nan 0.000 0.433 91 N N 4.038 122.730 118.700 -0.013 0.000 2.402 91 N HA 0.101 4.841 4.740 0.000 0.000 0.252 91 N C 0.601 176.159 175.510 0.080 0.000 1.118 91 N CA 0.180 53.248 53.050 0.030 0.000 0.945 91 N CB 1.110 39.640 38.487 0.072 0.000 1.147 91 N HN 0.816 nan 8.380 nan 0.000 0.495 92 N N 1.443 120.174 118.700 0.050 0.000 2.325 92 N HA 0.048 4.788 4.740 0.000 0.000 0.220 92 N C -0.111 175.437 175.510 0.063 0.000 1.176 92 N CA -0.258 52.821 53.050 0.047 0.000 0.861 92 N CB 0.362 38.828 38.487 -0.035 0.000 1.230 92 N HN 0.407 nan 8.380 nan 0.000 0.479 93 A N 0.225 123.076 122.820 0.052 0.000 2.566 93 A HA 0.515 4.835 4.320 0.000 0.000 0.245 93 A C 0.658 178.325 177.584 0.138 0.000 1.056 93 A CA 0.891 52.966 52.037 0.063 0.000 0.757 93 A CB -0.707 18.304 19.000 0.018 0.000 0.979 93 A HN 0.506 nan 8.150 nan 0.000 0.508 94 G N -0.154 108.758 108.800 0.187 0.000 2.451 94 G HA2 0.619 4.579 3.960 0.000 0.000 0.292 94 G HA3 0.619 4.579 3.960 0.000 0.000 0.292 94 G C -0.882 174.249 174.900 0.386 0.000 1.427 94 G CA 0.322 45.661 45.100 0.400 0.000 0.792 94 G HN 1.266 nan 8.290 nan 0.000 0.498 95 T N -1.561 113.353 114.554 0.601 0.000 2.853 95 T HA 0.664 5.014 4.350 0.000 0.000 0.311 95 T C 0.582 175.590 174.700 0.514 0.000 1.307 95 T CA 0.595 62.935 62.100 0.400 0.000 1.019 95 T CB 1.219 70.226 68.868 0.232 0.000 1.264 95 T HN 1.621 nan 8.240 nan 0.000 0.497 96 G N 1.577 110.437 108.800 0.101 0.000 2.667 96 G HA2 0.497 4.457 3.960 0.000 0.000 0.250 96 G HA3 0.497 4.457 3.960 0.000 0.000 0.250 96 G C 0.249 175.162 174.900 0.022 0.000 1.212 96 G CA 0.276 45.216 45.100 -0.267 0.000 0.874 96 G HN 1.110 nan 8.290 nan 0.000 0.561 97 S N -0.793 114.791 115.700 -0.193 0.000 2.823 97 S HA 0.728 5.198 4.470 0.000 0.000 0.316 97 S C -0.527 173.977 174.600 -0.160 0.000 1.116 97 S CA -0.871 57.196 58.200 -0.221 0.000 0.911 97 S CB 2.298 65.094 63.200 -0.673 0.000 1.276 97 S HN 0.813 nan 8.310 nan 0.000 0.565 98 N N 1.145 119.744 118.700 -0.168 0.000 3.466 98 N HA 0.211 4.951 4.740 0.000 0.000 0.217 98 N C -1.862 173.579 175.510 -0.115 0.000 1.265 98 N CA -0.089 52.907 53.050 -0.091 0.000 0.887 98 N CB 0.951 39.389 38.487 -0.081 0.000 1.626 98 N HN 0.943 nan 8.380 nan 0.000 0.700 99 E N 0.231 120.363 120.200 -0.114 0.000 2.427 99 E HA 0.298 4.648 4.350 0.000 0.000 0.279 99 E C -1.336 175.247 176.600 -0.028 0.000 1.120 99 E CA -0.657 55.694 56.400 -0.082 0.000 0.869 99 E CB 0.348 29.961 29.700 -0.144 0.000 1.393 99 E HN 0.310 nan 8.360 nan 0.000 0.443 100 T N -1.753 112.818 114.554 0.029 0.000 2.945 100 T HA 0.573 4.923 4.350 0.000 0.000 0.286 100 T C 1.551 176.312 174.700 0.102 0.000 1.025 100 T CA -0.738 61.411 62.100 0.082 0.000 1.039 100 T CB 0.719 69.655 68.868 0.112 0.000 1.068 100 T HN 0.484 nan 8.240 nan 0.000 0.497 101 I N 0.809 121.478 120.570 0.165 0.000 2.286 101 I HA -0.148 4.022 4.170 0.000 0.000 0.248 101 I C 2.414 178.658 176.117 0.212 0.000 1.115 101 I CA 1.032 62.500 61.300 0.279 0.000 1.392 101 I CB -0.307 37.859 38.000 0.278 0.000 1.065 101 I HN 0.572 nan 8.210 nan 0.000 0.418 102 M N -0.054 119.631 119.600 0.142 0.000 2.213 102 M HA -0.167 4.313 4.480 0.000 0.000 0.263 102 M C 1.923 178.286 176.300 0.104 0.000 1.062 102 M CA 1.763 57.128 55.300 0.108 0.000 1.105 102 M CB -0.980 31.670 32.600 0.084 0.000 1.385 102 M HN 0.293 nan 8.290 nan 0.000 0.417 103 E N -0.266 119.996 120.200 0.103 0.000 2.290 103 E HA 0.230 4.580 4.350 0.000 0.000 0.197 103 E C 0.551 177.204 176.600 0.089 0.000 0.948 103 E CA -0.077 56.372 56.400 0.081 0.000 0.895 103 E CB 0.262 29.997 29.700 0.058 0.000 0.865 103 E HN 0.346 nan 8.360 nan 0.000 0.486 104 A N 1.704 124.590 122.820 0.109 0.000 2.498 104 A HA 0.423 4.743 4.320 0.000 0.000 0.239 104 A C 0.275 177.969 177.584 0.183 0.000 1.068 104 A CA 0.113 52.202 52.037 0.087 0.000 0.766 104 A CB 0.163 19.133 19.000 -0.050 0.000 1.003 104 A HN 0.220 nan 8.150 nan 0.000 0.497 105 A N 2.165 125.064 122.820 0.132 0.000 2.425 105 A HA 0.386 4.706 4.320 0.000 0.000 0.249 105 A C 0.804 178.555 177.584 0.280 0.000 1.084 105 A CA -0.104 52.029 52.037 0.159 0.000 0.781 105 A CB 0.039 19.096 19.000 0.095 0.000 1.019 105 A HN 0.841 nan 8.150 nan 0.000 0.490 106 D N 1.283 121.834 120.400 0.252 0.000 2.172 106 D HA -0.166 4.474 4.640 0.000 0.000 0.196 106 D C 1.488 177.961 176.300 0.287 0.000 0.999 106 D CA 2.026 56.194 54.000 0.279 0.000 0.856 106 D CB -0.048 40.826 40.800 0.124 0.000 0.934 106 D HN 0.745 nan 8.370 nan 0.000 0.453 107 E N 0.246 120.565 120.200 0.199 0.000 2.204 107 E HA -0.122 4.228 4.350 0.000 0.000 0.195 107 E C 1.867 178.601 176.600 0.223 0.000 0.990 107 E CA 0.724 57.232 56.400 0.180 0.000 0.821 107 E CB -0.024 29.746 29.700 0.117 0.000 0.750 107 E HN 0.257 nan 8.360 nan 0.000 0.477 108 K N -0.591 119.926 120.400 0.195 0.000 2.031 108 K HA -0.128 4.192 4.320 0.000 0.000 0.205 108 K C 1.639 178.424 176.600 0.309 0.000 1.049 108 K CA 1.105 57.493 56.287 0.168 0.000 0.939 108 K CB -0.198 32.309 32.500 0.012 0.000 0.717 108 K HN 0.124 nan 8.250 nan 0.000 0.438 109 W N 1.595 123.025 121.300 0.217 0.000 2.318 109 W HA -0.249 4.411 4.660 0.000 0.000 0.313 109 W C 2.562 179.244 176.519 0.273 0.000 1.221 109 W CA 1.505 58.975 57.345 0.208 0.000 1.266 109 W CB -0.543 28.973 29.460 0.092 0.000 1.150 109 W HN 0.303 nan 8.180 nan 0.000 0.496 110 Q N -0.100 119.975 119.800 0.459 0.000 2.061 110 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 110 Q C 2.045 178.265 176.000 0.367 0.000 0.984 110 Q CA 2.117 58.139 55.803 0.366 0.000 0.846 110 Q CB -1.038 27.852 28.738 0.253 0.000 0.902 110 Q HN 0.401 nan 8.270 nan 0.000 0.421 111 F N -0.799 119.245 119.950 0.156 0.000 2.126 111 F HA -0.237 4.290 4.527 0.000 0.000 0.299 111 F C 1.380 177.112 175.800 -0.114 0.000 1.096 111 F CA 1.522 59.513 58.000 -0.015 0.000 1.255 111 F CB -0.187 38.752 39.000 -0.103 0.000 0.997 111 F HN 0.164 nan 8.300 nan 0.000 0.479 112 Y N -0.866 119.597 120.300 0.271 0.000 2.286 112 Y HA -0.218 4.332 4.550 0.000 0.000 0.293 112 Y C 2.459 178.365 175.900 0.011 0.000 1.124 112 Y CA 1.493 59.610 58.100 0.029 0.000 1.178 112 Y CB -0.935 37.582 38.460 0.094 0.000 1.010 112 Y HN 0.328 nan 8.280 nan 0.000 0.536 113 W N 1.809 123.199 121.300 0.150 0.000 2.318 113 W HA -0.240 4.420 4.660 0.000 0.000 0.313 113 W C 1.484 177.978 176.519 -0.042 0.000 1.221 113 W CA 1.999 59.391 57.345 0.079 0.000 1.266 113 W CB -0.035 29.494 29.460 0.116 0.000 1.150 113 W HN 0.131 nan 8.180 nan 0.000 0.496 114 E N 0.713 120.860 120.200 -0.088 0.000 2.085 114 E HA -0.243 4.107 4.350 0.000 0.000 0.194 114 E C 2.050 178.425 176.600 -0.374 0.000 0.994 114 E CA 1.634 57.863 56.400 -0.284 0.000 0.801 114 E CB -0.983 28.589 29.700 -0.214 0.000 0.743 114 E HN 0.368 nan 8.360 nan 0.000 0.453 115 L N -0.028 120.931 121.223 -0.439 0.000 2.095 115 L HA -0.054 4.286 4.340 0.000 0.000 0.204 115 L C 1.961 178.682 176.870 -0.248 0.000 1.080 115 L CA 1.838 56.410 54.840 -0.447 0.000 0.759 115 L CB -0.383 41.262 42.059 -0.690 0.000 0.914 115 L HN 0.108 nan 8.230 nan 0.000 0.439 116 H N -2.442 116.532 119.070 -0.160 0.000 2.465 116 H HA 0.112 4.668 4.556 0.000 0.000 0.289 116 H C 1.765 176.953 175.328 -0.233 0.000 1.022 116 H CA 0.862 56.838 56.048 -0.120 0.000 1.340 116 H CB 0.665 30.409 29.762 -0.030 0.000 1.437 116 H HN 0.215 nan 8.280 nan 0.000 0.539 117 V N -0.014 119.720 119.914 -0.300 0.000 2.721 117 V HA -0.096 4.024 4.120 0.000 0.000 0.236 117 V C 1.982 177.626 176.094 -0.750 0.000 1.116 117 V CA 0.503 62.444 62.300 -0.598 0.000 1.148 117 V CB 0.028 31.293 31.823 -0.931 0.000 0.886 117 V HN 0.290 nan 8.190 nan 0.000 0.490 118 M N 0.677 119.791 119.600 -0.809 0.000 2.213 118 M HA -0.049 4.431 4.480 0.000 0.000 0.263 118 M C 2.341 178.399 176.300 -0.404 0.000 1.062 118 M CA 1.896 56.823 55.300 -0.622 0.000 1.105 118 M CB -1.457 30.827 32.600 -0.527 0.000 1.385 118 M HN 0.418 nan 8.290 nan 0.000 0.417 119 A N 0.398 123.021 122.820 -0.328 0.000 1.902 119 A HA -0.020 4.300 4.320 0.000 0.000 0.217 119 A C 2.440 179.916 177.584 -0.180 0.000 1.181 119 A CA 2.147 54.059 52.037 -0.208 0.000 0.623 119 A CB -0.816 18.091 19.000 -0.156 0.000 0.818 119 A HN 0.476 nan 8.150 nan 0.000 0.443 120 A N -0.751 121.931 122.820 -0.229 0.000 1.929 120 A HA 0.111 4.431 4.320 0.000 0.000 0.216 120 A C 2.201 179.642 177.584 -0.238 0.000 1.176 120 A CA 1.497 53.467 52.037 -0.111 0.000 0.628 120 A CB -0.757 18.239 19.000 -0.006 0.000 0.816 120 A HN 0.345 nan 8.150 nan 0.000 0.444 121 V N 0.198 119.735 119.914 -0.628 0.000 2.261 121 V HA -0.281 3.839 4.120 0.000 0.000 0.246 121 V C 2.638 178.651 176.094 -0.135 0.000 1.047 121 V CA 2.358 64.359 62.300 -0.497 0.000 1.015 121 V CB -0.807 30.698 31.823 -0.531 0.000 0.642 121 V HN 0.542 nan 8.190 nan 0.000 0.446 122 R N -0.487 119.921 120.500 -0.153 0.000 2.115 122 R HA 0.012 4.352 4.340 0.000 0.000 0.226 122 R C 2.248 178.529 176.300 -0.031 0.000 1.100 122 R CA 1.039 57.094 56.100 -0.076 0.000 0.980 122 R CB -0.339 29.905 30.300 -0.093 0.000 0.875 122 R HN 0.400 nan 8.270 nan 0.000 0.445 123 L N 0.157 121.363 121.223 -0.028 0.000 2.156 123 L HA -0.079 4.261 4.340 0.000 0.000 0.208 123 L C 2.608 179.504 176.870 0.044 0.000 1.095 123 L CA 0.995 55.837 54.840 0.004 0.000 0.770 123 L CB -0.432 41.628 42.059 0.002 0.000 0.914 123 L HN 0.221 nan 8.230 nan 0.000 0.439 124 A N -0.024 122.856 122.820 0.100 0.000 1.877 124 A HA -0.227 4.093 4.320 0.000 0.000 0.216 124 A C 2.405 180.041 177.584 0.087 0.000 1.186 124 A CA 1.566 53.687 52.037 0.140 0.000 0.620 124 A CB -0.494 18.686 19.000 0.300 0.000 0.822 124 A HN 0.270 nan 8.150 nan 0.000 0.443 125 R N -1.029 119.515 120.500 0.074 0.000 2.091 125 R HA -0.123 4.217 4.340 0.000 0.000 0.238 125 R C 2.270 178.588 176.300 0.029 0.000 1.136 125 R CA 1.367 57.495 56.100 0.048 0.000 0.959 125 R CB -0.474 29.845 30.300 0.032 0.000 0.856 125 R HN 0.541 nan 8.270 nan 0.000 0.437 126 G N -0.360 108.452 108.800 0.020 0.000 2.408 126 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 126 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 126 G C 1.265 176.173 174.900 0.013 0.000 1.156 126 G CA 0.169 45.277 45.100 0.012 0.000 0.793 126 G HN 0.173 nan 8.290 nan 0.000 0.535 127 L N 0.160 121.393 121.223 0.015 0.000 2.463 127 L HA 0.160 4.500 4.340 0.000 0.000 0.219 127 L C 2.685 179.560 176.870 0.009 0.000 1.088 127 L CA -0.150 54.695 54.840 0.009 0.000 0.849 127 L CB 0.153 42.212 42.059 -0.000 0.000 1.012 127 L HN 0.004 nan 8.230 nan 0.000 0.468 128 V N 1.040 120.964 119.914 0.017 0.000 2.392 128 V HA -0.158 3.962 4.120 0.000 0.000 0.249 128 V C -0.216 175.882 176.094 0.007 0.000 1.059 128 V CA 2.009 64.317 62.300 0.013 0.000 1.051 128 V CB -1.239 30.597 31.823 0.022 0.000 0.658 128 V HN 0.312 nan 8.190 nan 0.000 0.455 129 P HA -0.128 nan 4.420 nan 0.000 0.215 129 P C 1.691 178.994 177.300 0.006 0.000 1.157 129 P CA 1.931 65.035 63.100 0.008 0.000 0.868 129 P CB -0.306 31.400 31.700 0.010 0.000 0.788 130 G N -1.028 107.776 108.800 0.007 0.000 2.403 130 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 130 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 130 G C 1.544 176.445 174.900 0.002 0.000 1.154 130 G CA 0.670 45.775 45.100 0.008 0.000 0.784 130 G HN 0.209 nan 8.290 nan 0.000 0.538 131 M N -0.009 119.588 119.600 -0.005 0.000 2.099 131 M HA 0.032 4.512 4.480 0.000 0.000 0.262 131 M C 2.605 178.899 176.300 -0.011 0.000 1.067 131 M CA 1.495 56.786 55.300 -0.015 0.000 1.124 131 M CB -0.146 32.441 32.600 -0.021 0.000 1.353 131 M HN 0.222 nan 8.290 nan 0.000 0.410 132 R N 0.129 120.625 120.500 -0.007 0.000 2.113 132 R HA -0.203 4.137 4.340 0.000 0.000 0.244 132 R C 1.924 178.222 176.300 -0.003 0.000 1.142 132 R CA 2.020 58.117 56.100 -0.005 0.000 0.953 132 R CB -0.509 29.790 30.300 -0.002 0.000 0.860 132 R HN 0.535 nan 8.270 nan 0.000 0.438 133 A N 0.600 123.420 122.820 0.000 0.000 2.067 133 A HA -0.099 4.221 4.320 0.000 0.000 0.219 133 A C 1.891 179.477 177.584 0.002 0.000 1.158 133 A CA 1.071 53.109 52.037 0.003 0.000 0.661 133 A CB -0.234 18.769 19.000 0.006 0.000 0.801 133 A HN 0.361 nan 8.150 nan 0.000 0.452 134 R N -1.517 118.983 120.500 -0.000 0.000 2.310 134 R HA 0.234 4.574 4.340 0.000 0.000 0.202 134 R C 1.210 177.507 176.300 -0.005 0.000 0.933 134 R CA 0.566 56.665 56.100 -0.001 0.000 1.054 134 R CB 0.056 30.354 30.300 -0.004 0.000 0.985 134 R HN 0.632 nan 8.270 nan 0.000 0.489 135 G N -0.482 108.314 108.800 -0.006 0.000 2.179 135 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 135 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 135 G C 0.343 175.235 174.900 -0.012 0.000 0.990 135 G CA -0.413 44.683 45.100 -0.008 0.000 0.646 135 G HN 0.754 nan 8.290 nan 0.000 0.517 136 G N -1.995 106.795 108.800 -0.017 0.000 2.315 136 G HA2 0.654 4.614 3.960 0.000 0.000 0.296 136 G HA3 0.654 4.614 3.960 0.000 0.000 0.296 136 G C 0.344 175.226 174.900 -0.030 0.000 1.289 136 G CA 1.070 46.157 45.100 -0.022 0.000 0.996 136 G HN 2.451 nan 8.290 nan 0.000 0.487 137 G N -1.866 106.913 108.800 -0.036 0.000 2.321 137 G HA2 0.818 4.778 3.960 0.000 0.000 0.296 137 G HA3 0.818 4.778 3.960 0.000 0.000 0.296 137 G C -0.936 173.936 174.900 -0.047 0.000 1.287 137 G CA 0.978 46.049 45.100 -0.048 0.000 0.846 137 G HN 2.419 nan 8.290 nan 0.000 0.508 138 A N -0.545 122.241 122.820 -0.057 0.000 2.393 138 A HA 0.869 5.189 4.320 0.000 0.000 0.306 138 A C -0.947 176.606 177.584 -0.052 0.000 1.050 138 A CA -0.538 51.472 52.037 -0.045 0.000 0.724 138 A CB 1.166 20.145 19.000 -0.034 0.000 1.248 138 A HN 0.921 nan 8.150 nan 0.000 0.424 139 I N 3.138 123.682 120.570 -0.044 0.000 2.498 139 I HA 0.446 4.616 4.170 0.000 0.000 0.290 139 I C -0.949 175.106 176.117 -0.102 0.000 1.032 139 I CA -0.529 60.719 61.300 -0.087 0.000 1.073 139 I CB 1.841 39.793 38.000 -0.081 0.000 1.251 139 I HN 0.430 nan 8.210 nan 0.000 0.426 140 I N 4.726 125.214 120.570 -0.136 0.000 2.569 140 I HA 0.375 4.545 4.170 0.000 0.000 0.296 140 I C -0.763 175.202 176.117 -0.253 0.000 1.028 140 I CA -0.703 60.551 61.300 -0.076 0.000 1.082 140 I CB 1.796 39.881 38.000 0.141 0.000 1.264 140 I HN 0.563 nan 8.210 nan 0.000 0.429 141 H N 3.323 122.467 119.070 0.123 0.000 2.511 141 H HA 0.261 4.817 4.556 0.000 0.000 0.328 141 H C -0.032 175.371 175.328 0.125 0.000 1.044 141 H CA -0.488 55.634 56.048 0.123 0.000 1.212 141 H CB 1.122 30.939 29.762 0.092 0.000 1.428 141 H HN 0.357 nan 8.280 nan 0.000 0.483 142 N N 2.944 121.808 118.700 0.274 0.000 2.469 142 N HA 0.227 4.967 4.740 0.000 0.000 0.239 142 N C -0.082 175.498 175.510 0.116 0.000 1.053 142 N CA -0.132 53.087 53.050 0.282 0.000 0.937 142 N CB 0.611 39.321 38.487 0.370 0.000 1.163 142 N HN 0.721 nan 8.380 nan 0.000 0.509 143 A N 2.799 125.634 122.820 0.025 0.000 2.901 143 A HA 0.573 4.893 4.320 0.000 0.000 0.212 143 A C 0.329 177.855 177.584 -0.095 0.000 2.026 143 A CA 0.407 52.393 52.037 -0.085 0.000 0.806 143 A CB -0.464 18.469 19.000 -0.113 0.000 1.353 143 A HN 0.694 nan 8.150 nan 0.000 0.496 144 S N -3.262 112.376 115.700 -0.104 0.000 2.714 144 S HA 0.180 4.650 4.470 0.000 0.000 0.284 144 S C 0.268 174.855 174.600 -0.022 0.000 1.019 144 S CA 0.030 58.223 58.200 -0.012 0.000 0.856 144 S CB -0.187 63.042 63.200 0.048 0.000 1.075 144 S HN 1.016 nan 8.310 nan 0.000 0.455 145 I N 2.299 122.911 120.570 0.069 0.000 2.315 145 I HA -0.145 4.025 4.170 0.000 0.000 0.251 145 I C 2.036 178.251 176.117 0.162 0.000 1.125 145 I CA 2.055 63.472 61.300 0.195 0.000 1.392 145 I CB -0.151 37.971 38.000 0.203 0.000 1.065 145 I HN 0.776 nan 8.210 nan 0.000 0.424 146 C N 1.092 120.464 119.300 0.120 0.000 2.430 146 C HA -0.026 4.434 4.460 0.000 0.000 0.288 146 C C 2.953 177.964 174.990 0.035 0.000 1.448 146 C CA 0.632 59.707 59.018 0.095 0.000 1.784 146 C CB -1.872 25.986 27.740 0.195 0.000 1.776 146 C HN 0.682 nan 8.230 nan 0.000 0.547 147 A N 0.717 123.536 122.820 -0.001 0.000 2.070 147 A HA -0.017 4.303 4.320 0.000 0.000 0.220 147 A C 2.160 179.774 177.584 0.049 0.000 1.159 147 A CA 2.283 54.309 52.037 -0.019 0.000 0.656 147 A CB -0.313 18.650 19.000 -0.061 0.000 0.800 147 A HN 0.669 nan 8.150 nan 0.000 0.453 148 V N -4.412 115.569 119.914 0.113 0.000 3.250 148 V HA 0.248 4.368 4.120 0.000 0.000 0.240 148 V C 0.756 176.904 176.094 0.090 0.000 1.275 148 V CA 0.547 62.920 62.300 0.122 0.000 1.206 148 V CB -0.283 31.657 31.823 0.196 0.000 0.976 148 V HN 0.385 nan 8.190 nan 0.000 0.467 149 Q N 2.912 122.772 119.800 0.099 0.000 2.506 149 Q HA 0.451 4.791 4.340 0.000 0.000 0.242 149 Q C -2.730 173.309 176.000 0.065 0.000 1.060 149 Q CA -2.304 53.541 55.803 0.071 0.000 0.826 149 Q CB 1.814 30.589 28.738 0.062 0.000 1.169 149 Q HN 0.442 nan 8.270 nan 0.000 0.521 150 P HA 0.064 nan 4.420 nan 0.000 0.275 150 P C -0.651 176.660 177.300 0.019 0.000 1.227 150 P CA -0.044 63.079 63.100 0.039 0.000 0.781 150 P CB 1.084 32.813 31.700 0.048 0.000 0.906 151 L N 4.170 125.343 121.223 -0.083 0.000 2.326 151 L HA 0.197 4.538 4.340 0.000 0.000 0.278 151 L C 2.114 178.812 176.870 -0.287 0.000 1.092 151 L CA -0.707 54.010 54.840 -0.206 0.000 0.810 151 L CB 0.565 42.311 42.059 -0.521 0.000 1.153 151 L HN 0.602 nan 8.230 nan 0.000 0.439 152 W N 3.281 124.534 121.300 -0.079 0.000 2.325 152 W HA -0.277 4.383 4.660 0.000 0.000 0.299 152 W C 1.463 177.976 176.519 -0.010 0.000 1.215 152 W CA 1.270 58.620 57.345 0.008 0.000 1.244 152 W CB -1.046 28.479 29.460 0.108 0.000 1.140 152 W HN 0.730 nan 8.180 nan 0.000 0.523 153 Y N 2.165 121.867 120.300 -0.996 0.000 2.511 153 Y HA 0.244 4.794 4.550 0.000 0.000 0.279 153 Y C 0.746 176.355 175.900 -0.484 0.000 1.157 153 Y CA 0.637 58.111 58.100 -1.043 0.000 1.300 153 Y CB -1.060 36.441 38.460 -1.598 0.000 1.052 153 Y HN 0.182 nan 8.280 nan 0.000 0.529 154 E N 1.082 120.890 120.200 -0.653 0.000 3.898 154 E HA 0.255 4.605 4.350 0.000 0.000 0.219 154 E C -2.535 173.909 176.600 -0.260 0.000 1.207 154 E CA -2.127 54.020 56.400 -0.422 0.000 1.240 154 E CB 0.971 30.366 29.700 -0.509 0.000 1.239 154 E HN 0.106 nan 8.360 nan 0.000 0.422 155 P HA -0.147 nan 4.420 nan 0.000 0.217 155 P C 1.475 178.665 177.300 -0.183 0.000 1.150 155 P CA 0.916 63.957 63.100 -0.099 0.000 0.832 155 P CB 0.256 31.958 31.700 0.002 0.000 0.787 156 I N -1.738 118.524 120.570 -0.515 0.000 2.226 156 I HA -0.270 3.900 4.170 0.000 0.000 0.245 156 I C 2.772 178.721 176.117 -0.280 0.000 1.100 156 I CA 1.586 62.451 61.300 -0.726 0.000 1.374 156 I CB -0.936 36.366 38.000 -1.163 0.000 1.057 156 I HN -0.123 nan 8.210 nan 0.000 0.413 157 Y N 2.554 122.609 120.300 -0.409 0.000 2.128 157 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 157 Y C 2.470 178.340 175.900 -0.049 0.000 1.154 157 Y CA 1.808 59.820 58.100 -0.146 0.000 1.149 157 Y CB -0.338 38.020 38.460 -0.171 0.000 0.976 157 Y HN 0.194 nan 8.280 nan 0.000 0.505 158 N N -0.125 118.592 118.700 0.029 0.000 2.069 158 N HA -0.188 4.552 4.740 0.000 0.000 0.191 158 N C 2.006 177.521 175.510 0.010 0.000 1.031 158 N CA 1.843 54.890 53.050 -0.004 0.000 0.852 158 N CB -0.851 37.652 38.487 0.027 0.000 1.018 158 N HN 0.311 nan 8.380 nan 0.000 0.423 159 V N 1.362 121.330 119.914 0.090 0.000 2.295 159 V HA -0.206 3.914 4.120 0.000 0.000 0.246 159 V C 2.579 178.783 176.094 0.182 0.000 1.049 159 V CA 2.238 64.644 62.300 0.177 0.000 1.024 159 V CB -1.148 30.893 31.823 0.364 0.000 0.648 159 V HN 0.552 nan 8.190 nan 0.000 0.447 160 T N -2.464 112.211 114.554 0.201 0.000 2.904 160 T HA -0.132 4.218 4.350 0.000 0.000 0.267 160 T C 1.858 176.615 174.700 0.096 0.000 1.059 160 T CA 0.777 63.039 62.100 0.271 0.000 1.137 160 T CB -0.196 68.931 68.868 0.431 0.000 0.879 160 T HN 0.267 nan 8.240 nan 0.000 0.467 161 K N 1.596 121.928 120.400 -0.112 0.000 2.103 161 K HA 0.273 4.593 4.320 0.000 0.000 0.204 161 K C 2.722 179.257 176.600 -0.107 0.000 1.052 161 K CA 1.182 57.314 56.287 -0.258 0.000 0.945 161 K CB -0.875 31.297 32.500 -0.547 0.000 0.722 161 K HN 0.504 nan 8.250 nan 0.000 0.443 162 A N 1.668 124.466 122.820 -0.038 0.000 1.902 162 A HA -0.107 4.213 4.320 0.000 0.000 0.217 162 A C 2.429 180.040 177.584 0.046 0.000 1.181 162 A CA 2.045 54.089 52.037 0.012 0.000 0.623 162 A CB -0.586 18.440 19.000 0.043 0.000 0.818 162 A HN 0.287 nan 8.150 nan 0.000 0.443 163 A N -0.437 122.441 122.820 0.096 0.000 1.883 163 A HA -0.077 4.243 4.320 0.000 0.000 0.217 163 A C 2.130 179.771 177.584 0.095 0.000 1.186 163 A CA 1.812 53.938 52.037 0.149 0.000 0.624 163 A CB -0.673 18.506 19.000 0.297 0.000 0.822 163 A HN 0.707 nan 8.150 nan 0.000 0.444 164 L N -0.651 120.591 121.223 0.033 0.000 2.042 164 L HA -0.160 4.180 4.340 0.000 0.000 0.210 164 L C 2.503 179.364 176.870 -0.015 0.000 1.076 164 L CA 2.644 57.480 54.840 -0.007 0.000 0.749 164 L CB -0.515 41.516 42.059 -0.047 0.000 0.893 164 L HN 0.551 nan 8.230 nan 0.000 0.432 165 M N -1.845 117.736 119.600 -0.030 0.000 2.159 165 M HA -0.249 4.231 4.480 0.000 0.000 0.263 165 M C 2.186 178.458 176.300 -0.047 0.000 1.063 165 M CA 2.162 57.431 55.300 -0.052 0.000 1.110 165 M CB -0.064 32.502 32.600 -0.055 0.000 1.374 165 M HN 0.473 nan 8.290 nan 0.000 0.411 166 M N -0.013 119.586 119.600 -0.001 0.000 2.156 166 M HA -0.111 4.369 4.480 0.000 0.000 0.264 166 M C 1.733 178.021 176.300 -0.020 0.000 1.067 166 M CA 1.682 56.982 55.300 0.000 0.000 1.131 166 M CB -0.864 31.763 32.600 0.044 0.000 1.368 166 M HN 0.394 nan 8.290 nan 0.000 0.416 167 F N -0.040 119.838 119.950 -0.120 0.000 2.120 167 F HA -0.241 4.286 4.527 0.000 0.000 0.300 167 F C 2.519 178.175 175.800 -0.240 0.000 1.095 167 F CA 2.121 60.018 58.000 -0.171 0.000 1.249 167 F CB -1.124 37.741 39.000 -0.225 0.000 0.995 167 F HN 0.314 nan 8.300 nan 0.000 0.480 168 S N -0.205 115.227 115.700 -0.448 0.000 2.359 168 S HA -0.276 4.194 4.470 0.000 0.000 0.224 168 S C 2.181 176.592 174.600 -0.315 0.000 1.035 168 S CA 1.770 59.677 58.200 -0.489 0.000 1.018 168 S CB -0.508 62.572 63.200 -0.199 0.000 0.876 168 S HN 0.415 nan 8.310 nan 0.000 0.448 169 K N 0.916 121.182 120.400 -0.224 0.000 2.057 169 K HA -0.069 4.251 4.320 0.000 0.000 0.207 169 K C 2.231 178.715 176.600 -0.193 0.000 1.049 169 K CA 2.368 58.555 56.287 -0.166 0.000 0.931 169 K CB -1.151 31.281 32.500 -0.114 0.000 0.714 169 K HN 0.613 nan 8.250 nan 0.000 0.440 170 T N -1.000 113.407 114.554 -0.244 0.000 2.857 170 T HA -0.109 4.241 4.350 0.000 0.000 0.266 170 T C 1.812 176.341 174.700 -0.284 0.000 1.048 170 T CA 1.066 63.036 62.100 -0.215 0.000 1.139 170 T CB -0.380 68.395 68.868 -0.155 0.000 0.874 170 T HN 0.155 nan 8.240 nan 0.000 0.455 171 L N 1.812 122.732 121.223 -0.504 0.000 2.056 171 L HA 0.287 4.627 4.340 0.000 0.000 0.207 171 L C 2.886 179.623 176.870 -0.222 0.000 1.078 171 L CA 1.611 56.190 54.840 -0.436 0.000 0.749 171 L CB -1.255 40.414 42.059 -0.650 0.000 0.901 171 L HN 0.353 nan 8.230 nan 0.000 0.433 172 A N -0.902 121.802 122.820 -0.194 0.000 1.892 172 A HA -0.310 4.010 4.320 0.000 0.000 0.218 172 A C 2.356 179.880 177.584 -0.100 0.000 1.188 172 A CA 2.870 54.837 52.037 -0.117 0.000 0.631 172 A CB -1.473 17.464 19.000 -0.104 0.000 0.822 172 A HN 0.622 nan 8.150 nan 0.000 0.447 173 T N -2.825 111.666 114.554 -0.104 0.000 3.023 173 T HA -0.017 4.333 4.350 0.000 0.000 0.266 173 T C 1.654 176.314 174.700 -0.067 0.000 1.093 173 T CA 1.308 63.361 62.100 -0.079 0.000 1.129 173 T CB -0.133 68.692 68.868 -0.071 0.000 0.899 173 T HN 0.628 nan 8.240 nan 0.000 0.491 174 E N 1.174 121.328 120.200 -0.076 0.000 2.106 174 E HA -0.087 4.263 4.350 0.000 0.000 0.192 174 E C 1.983 178.557 176.600 -0.043 0.000 0.984 174 E CA 1.433 57.800 56.400 -0.055 0.000 0.806 174 E CB 0.083 29.748 29.700 -0.058 0.000 0.750 174 E HN 0.588 nan 8.360 nan 0.000 0.458 175 V N -1.518 118.366 119.914 -0.050 0.000 3.578 175 V HA 0.120 4.240 4.120 0.000 0.000 0.290 175 V C 1.833 177.905 176.094 -0.036 0.000 1.376 175 V CA -0.043 62.236 62.300 -0.036 0.000 1.083 175 V CB 0.214 32.019 31.823 -0.030 0.000 0.911 175 V HN 0.126 nan 8.190 nan 0.000 0.433 176 I N 2.978 123.521 120.570 -0.046 0.000 2.335 176 I HA -0.191 3.979 4.170 0.000 0.000 0.251 176 I C 2.504 178.600 176.117 -0.034 0.000 1.129 176 I CA 2.150 63.423 61.300 -0.046 0.000 1.402 176 I CB -0.400 37.562 38.000 -0.062 0.000 1.069 176 I HN 0.581 nan 8.210 nan 0.000 0.424 177 K N -0.583 119.800 120.400 -0.028 0.000 2.281 177 K HA -0.162 4.158 4.320 0.000 0.000 0.203 177 K C 0.709 177.300 176.600 -0.015 0.000 1.046 177 K CA 1.678 57.954 56.287 -0.019 0.000 0.938 177 K CB -0.473 32.017 32.500 -0.016 0.000 0.737 177 K HN 0.276 nan 8.250 nan 0.000 0.458 178 D N 1.325 121.715 120.400 -0.017 0.000 2.319 178 D HA -0.039 4.601 4.640 0.000 0.000 0.230 178 D C -0.185 176.105 176.300 -0.015 0.000 1.094 178 D CA 0.145 54.136 54.000 -0.014 0.000 0.856 178 D CB -0.287 40.506 40.800 -0.012 0.000 0.915 178 D HN 0.297 nan 8.370 nan 0.000 0.517 179 N N 0.460 119.149 118.700 -0.018 0.000 2.721 179 N HA -0.211 4.529 4.740 0.000 0.000 0.249 179 N C -1.061 174.434 175.510 -0.025 0.000 1.072 179 N CA 0.345 53.383 53.050 -0.020 0.000 0.710 179 N CB -1.475 37.004 38.487 -0.014 0.000 0.993 179 N HN 0.289 nan 8.380 nan 0.000 0.547 180 I N 0.774 121.328 120.570 -0.027 0.000 2.354 180 I HA 0.298 4.468 4.170 0.000 0.000 0.292 180 I C 0.521 176.617 176.117 -0.034 0.000 0.989 180 I CA -0.621 60.661 61.300 -0.030 0.000 1.188 180 I CB 1.352 39.337 38.000 -0.025 0.000 1.342 180 I HN -0.015 nan 8.210 nan 0.000 0.457 181 R N 5.346 125.826 120.500 -0.034 0.000 2.294 181 R HA 0.650 4.990 4.340 0.000 0.000 0.319 181 R C -1.145 175.144 176.300 -0.018 0.000 0.984 181 R CA -0.707 55.373 56.100 -0.033 0.000 0.861 181 R CB 1.954 32.235 30.300 -0.033 0.000 1.104 181 R HN 0.335 nan 8.270 nan 0.000 0.451 182 V N 3.610 123.516 119.914 -0.014 0.000 2.513 182 V HA 0.466 4.586 4.120 0.000 0.000 0.299 182 V C -0.082 176.033 176.094 0.035 0.000 1.035 182 V CA -0.808 61.501 62.300 0.015 0.000 0.889 182 V CB 1.703 33.534 31.823 0.013 0.000 0.988 182 V HN 0.809 nan 8.190 nan 0.000 0.440 183 N N 1.161 119.908 118.700 0.078 0.000 2.732 183 N HA 0.504 5.244 4.740 0.000 0.000 0.259 183 N C -1.679 173.894 175.510 0.105 0.000 1.402 183 N CA -0.348 52.753 53.050 0.084 0.000 0.829 183 N CB 2.325 40.920 38.487 0.179 0.000 1.495 183 N HN 0.724 nan 8.380 nan 0.000 0.511 184 C N 1.146 120.464 119.300 0.030 0.000 2.507 184 C HA 0.724 5.184 4.460 0.000 0.000 0.319 184 C C -0.701 174.232 174.990 -0.096 0.000 1.208 184 C CA -0.447 58.570 59.018 -0.002 0.000 1.619 184 C CB -0.342 27.367 27.740 -0.052 0.000 2.230 184 C HN 0.585 nan 8.230 nan 0.000 0.492 185 I N 4.790 125.265 120.570 -0.157 0.000 2.474 185 I HA 0.372 4.542 4.170 0.000 0.000 0.294 185 I C -0.364 175.589 176.117 -0.274 0.000 1.005 185 I CA -0.214 60.904 61.300 -0.303 0.000 1.113 185 I CB 1.640 39.264 38.000 -0.627 0.000 1.289 185 I HN 0.709 nan 8.210 nan 0.000 0.436 186 N N 7.381 125.820 118.700 -0.434 0.000 2.706 186 N HA 0.336 5.076 4.740 0.000 0.000 0.240 186 N C -2.691 172.696 175.510 -0.205 0.000 1.039 186 N CA -1.372 51.422 53.050 -0.426 0.000 0.888 186 N CB 1.267 39.148 38.487 -1.009 0.000 1.128 186 N HN 0.237 nan 8.380 nan 0.000 0.512 187 P HA 0.136 nan 4.420 nan 0.000 0.275 187 P C 0.461 177.805 177.300 0.074 0.000 1.228 187 P CA -0.203 62.925 63.100 0.046 0.000 0.786 187 P CB 1.129 32.909 31.700 0.133 0.000 0.927 188 G N 2.077 110.911 108.800 0.056 0.000 2.928 188 G HA2 0.277 4.238 3.960 0.000 0.000 0.163 188 G HA3 0.277 4.238 3.960 0.000 0.000 0.163 188 G C -0.501 174.386 174.900 -0.023 0.000 1.573 188 G CA -0.667 44.442 45.100 0.016 0.000 1.084 188 G HN 0.393 nan 8.290 nan 0.000 0.569 189 L N 1.423 122.519 121.223 -0.211 0.000 2.369 189 L HA 0.286 4.626 4.340 0.000 0.000 0.279 189 L C -0.594 176.154 176.870 -0.203 0.000 1.108 189 L CA -0.149 54.406 54.840 -0.476 0.000 0.852 189 L CB 0.526 41.782 42.059 -1.337 0.000 1.169 189 L HN 0.144 nan 8.230 nan 0.000 0.452 190 I N 4.849 125.496 120.570 0.128 0.000 2.436 190 I HA 0.201 4.372 4.170 0.000 0.000 0.289 190 I C -0.175 176.192 176.117 0.416 0.000 1.010 190 I CA -0.859 60.601 61.300 0.266 0.000 1.098 190 I CB 1.843 39.988 38.000 0.243 0.000 1.266 190 I HN 0.394 nan 8.210 nan 0.000 0.434 191 L N 7.746 129.175 121.223 0.343 0.000 2.515 191 L HA 0.286 4.626 4.340 0.000 0.000 0.281 191 L C 0.539 177.541 176.870 0.220 0.000 1.131 191 L CA 0.639 55.583 54.840 0.172 0.000 0.905 191 L CB -0.165 41.897 42.059 0.005 0.000 1.246 191 L HN 0.856 nan 8.230 nan 0.000 0.463 192 T N 1.934 116.697 114.554 0.348 0.000 2.926 192 T HA 0.563 4.913 4.350 0.000 0.000 0.289 192 T C -1.901 172.917 174.700 0.198 0.000 1.054 192 T CA -1.837 60.415 62.100 0.253 0.000 1.015 192 T CB 1.393 70.420 68.868 0.265 0.000 1.167 192 T HN 0.203 nan 8.240 nan 0.000 0.526 193 P HA -0.163 nan 4.420 nan 0.000 0.217 193 P C 1.040 178.356 177.300 0.027 0.000 1.162 193 P CA 1.346 64.471 63.100 0.041 0.000 0.901 193 P CB -0.062 31.649 31.700 0.018 0.000 0.793 194 D N -2.313 118.093 120.400 0.011 0.000 2.123 194 D HA -0.170 4.470 4.640 0.000 0.000 0.196 194 D C 1.915 178.172 176.300 -0.071 0.000 0.992 194 D CA 0.978 54.935 54.000 -0.072 0.000 0.833 194 D CB -0.774 39.942 40.800 -0.140 0.000 0.954 194 D HN 0.270 nan 8.370 nan 0.000 0.455 195 W N 0.876 122.203 121.300 0.046 0.000 2.317 195 W HA -0.143 4.517 4.660 0.000 0.000 0.318 195 W C 2.445 178.983 176.519 0.031 0.000 1.227 195 W CA 0.571 57.958 57.345 0.069 0.000 1.269 195 W CB -0.422 29.072 29.460 0.057 0.000 1.155 195 W HN -0.025 nan 8.180 nan 0.000 0.484 196 I N -0.219 120.471 120.570 0.201 0.000 2.252 196 I HA -0.287 3.883 4.170 0.000 0.000 0.245 196 I C 2.508 178.569 176.117 -0.093 0.000 1.102 196 I CA 1.225 62.547 61.300 0.037 0.000 1.385 196 I CB -0.664 37.240 38.000 -0.161 0.000 1.064 196 I HN -0.055 nan 8.210 nan 0.000 0.414 197 K N 0.575 120.921 120.400 -0.090 0.000 2.020 197 K HA -0.210 4.110 4.320 0.000 0.000 0.212 197 K C 2.137 178.680 176.600 -0.094 0.000 1.050 197 K CA 2.229 58.446 56.287 -0.117 0.000 0.929 197 K CB -0.198 32.243 32.500 -0.098 0.000 0.714 197 K HN 0.252 nan 8.250 nan 0.000 0.443 198 T N 0.716 115.232 114.554 -0.062 0.000 2.720 198 T HA -0.157 4.193 4.350 0.000 0.000 0.268 198 T C 1.790 176.429 174.700 -0.102 0.000 1.037 198 T CA 1.387 63.437 62.100 -0.083 0.000 1.144 198 T CB -0.241 68.567 68.868 -0.100 0.000 0.864 198 T HN 0.402 nan 8.240 nan 0.000 0.444 199 A N 1.700 124.544 122.820 0.039 0.000 1.902 199 A HA -0.130 4.190 4.320 0.000 0.000 0.217 199 A C 2.248 179.830 177.584 -0.003 0.000 1.181 199 A CA 1.611 53.665 52.037 0.029 0.000 0.623 199 A CB -0.421 18.867 19.000 0.480 0.000 0.818 199 A HN 0.473 nan 8.150 nan 0.000 0.443 200 K N -0.686 119.710 120.400 -0.006 0.000 2.057 200 K HA -0.186 4.134 4.320 0.000 0.000 0.207 200 K C 2.118 178.672 176.600 -0.077 0.000 1.049 200 K CA 1.542 57.794 56.287 -0.058 0.000 0.931 200 K CB -0.096 32.281 32.500 -0.205 0.000 0.714 200 K HN 0.520 nan 8.250 nan 0.000 0.440 201 E N 1.482 121.616 120.200 -0.109 0.000 2.031 201 E HA -0.125 4.225 4.350 0.000 0.000 0.193 201 E C 1.737 178.267 176.600 -0.117 0.000 0.994 201 E CA 1.242 57.578 56.400 -0.106 0.000 0.800 201 E CB -0.230 29.403 29.700 -0.112 0.000 0.752 201 E HN 0.184 nan 8.360 nan 0.000 0.447 202 L N 0.253 121.362 121.223 -0.190 0.000 2.362 202 L HA -0.051 4.289 4.340 0.000 0.000 0.219 202 L C 1.739 178.512 176.870 -0.161 0.000 1.134 202 L CA 1.515 56.219 54.840 -0.226 0.000 0.807 202 L CB -0.357 41.433 42.059 -0.448 0.000 0.927 202 L HN 0.312 nan 8.230 nan 0.000 0.447 203 T N -4.622 109.867 114.554 -0.109 0.000 3.129 203 T HA 0.070 4.420 4.350 0.000 0.000 0.267 203 T C 1.457 176.162 174.700 0.009 0.000 1.018 203 T CA -0.366 61.726 62.100 -0.014 0.000 0.903 203 T CB 0.084 68.990 68.868 0.062 0.000 1.067 203 T HN 0.345 nan 8.240 nan 0.000 0.549 204 K N 1.340 121.731 120.400 -0.015 0.000 2.097 204 K HA -0.060 4.260 4.320 0.000 0.000 0.206 204 K C 0.817 177.419 176.600 0.003 0.000 1.049 204 K CA 1.463 57.746 56.287 -0.006 0.000 0.933 204 K CB -0.159 32.327 32.500 -0.024 0.000 0.717 204 K HN 0.166 nan 8.250 nan 0.000 0.442 205 D N 0.956 121.356 120.400 0.000 0.000 2.368 205 D HA 0.001 4.641 4.640 0.000 0.000 0.218 205 D C -0.019 176.290 176.300 0.014 0.000 1.112 205 D CA 0.250 54.253 54.000 0.006 0.000 0.834 205 D CB 0.371 41.171 40.800 0.001 0.000 0.953 205 D HN 0.507 nan 8.370 nan 0.000 0.505 206 N N -1.074 117.639 118.700 0.022 0.000 2.240 206 N HA 0.206 4.947 4.740 0.000 0.000 0.240 206 N C 1.047 176.579 175.510 0.037 0.000 1.277 206 N CA 0.002 53.070 53.050 0.029 0.000 0.873 206 N CB 0.921 39.428 38.487 0.034 0.000 1.222 206 N HN -0.001 nan 8.380 nan 0.000 0.507 207 G N -1.151 107.672 108.800 0.039 0.000 2.318 207 G HA2 0.056 4.016 3.960 0.000 0.000 0.172 207 G HA3 0.056 4.016 3.960 0.000 0.000 0.172 207 G C 0.789 175.727 174.900 0.063 0.000 1.002 207 G CA 0.018 45.145 45.100 0.044 0.000 0.697 207 G HN 1.177 nan 8.290 nan 0.000 0.483 208 G N 0.249 109.096 108.800 0.078 0.000 2.296 208 G HA2 -0.253 3.707 3.960 0.000 0.000 0.282 208 G HA3 -0.253 3.707 3.960 0.000 0.000 0.282 208 G C 0.172 175.182 174.900 0.183 0.000 1.014 208 G CA 1.141 46.318 45.100 0.129 0.000 0.812 208 G HN 1.228 nan 8.290 nan 0.000 0.508 209 D N 0.771 121.242 120.400 0.119 0.000 2.551 209 D HA 0.179 4.819 4.640 0.000 0.000 0.223 209 D C 1.785 178.138 176.300 0.089 0.000 1.144 209 D CA -0.529 53.503 54.000 0.055 0.000 1.025 209 D CB -0.643 40.166 40.800 0.014 0.000 1.085 209 D HN 0.532 nan 8.370 nan 0.000 0.506 210 W N 2.750 124.087 121.300 0.061 0.000 2.402 210 W HA -0.083 4.577 4.660 -0.000 0.000 0.286 210 W C 1.004 177.596 176.519 0.122 0.000 1.221 210 W CA 0.170 57.569 57.345 0.091 0.000 1.257 210 W CB -0.552 28.933 29.460 0.042 0.000 1.120 210 W HN 0.148 nan 8.180 nan 0.000 0.551 211 K N 0.943 120.853 120.400 -0.818 0.000 2.032 211 K HA -0.102 4.218 4.320 0.000 0.000 0.209 211 K C 2.668 179.113 176.600 -0.257 0.000 1.048 211 K CA 1.980 57.841 56.287 -0.710 0.000 0.927 211 K CB -0.929 31.046 32.500 -0.876 0.000 0.712 211 K HN 0.255 nan 8.250 nan 0.000 0.441 212 G N 0.657 109.360 108.800 -0.163 0.000 2.469 212 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 212 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 212 G C 1.429 176.354 174.900 0.041 0.000 1.150 212 G CA 1.148 46.222 45.100 -0.043 0.000 0.763 212 G HN 0.364 nan 8.290 nan 0.000 0.561 213 Y N 0.964 121.273 120.300 0.015 0.000 2.200 213 Y HA 0.050 4.600 4.550 0.000 0.000 0.290 213 Y C 2.574 178.543 175.900 0.115 0.000 1.137 213 Y CA 1.265 59.417 58.100 0.087 0.000 1.163 213 Y CB -0.239 38.305 38.460 0.141 0.000 0.988 213 Y HN 0.112 nan 8.280 nan 0.000 0.518 214 L N -0.104 121.172 121.223 0.088 0.000 2.017 214 L HA -0.233 4.107 4.340 0.000 0.000 0.208 214 L C 2.575 179.466 176.870 0.035 0.000 1.073 214 L CA 1.695 56.541 54.840 0.011 0.000 0.745 214 L CB -0.691 41.306 42.059 -0.103 0.000 0.894 214 L HN 0.230 nan 8.230 nan 0.000 0.432 215 Q N 0.424 120.211 119.800 -0.021 0.000 2.112 215 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 215 Q C 2.361 178.340 176.000 -0.034 0.000 0.987 215 Q CA 2.476 58.271 55.803 -0.012 0.000 0.858 215 Q CB -0.288 28.423 28.738 -0.045 0.000 0.905 215 Q HN 0.589 nan 8.270 nan 0.000 0.420 216 S N -1.595 114.055 115.700 -0.082 0.000 2.383 216 S HA -0.111 4.359 4.470 0.000 0.000 0.227 216 S C 2.006 176.532 174.600 -0.124 0.000 1.026 216 S CA 1.177 59.316 58.200 -0.102 0.000 0.981 216 S CB -0.797 62.340 63.200 -0.104 0.000 0.818 216 S HN 0.201 nan 8.310 nan 0.000 0.472 217 V N 2.807 122.625 119.914 -0.160 0.000 2.287 217 V HA -0.174 3.946 4.120 0.000 0.000 0.248 217 V C 3.198 179.273 176.094 -0.032 0.000 1.053 217 V CA 1.849 64.114 62.300 -0.059 0.000 1.027 217 V CB -1.590 30.233 31.823 -0.001 0.000 0.646 217 V HN 0.687 nan 8.190 nan 0.000 0.447 218 A N -0.152 122.652 122.820 -0.026 0.000 1.902 218 A HA -0.262 4.058 4.320 0.000 0.000 0.217 218 A C 1.989 179.533 177.584 -0.066 0.000 1.181 218 A CA 2.090 54.072 52.037 -0.093 0.000 0.623 218 A CB -0.690 18.317 19.000 0.010 0.000 0.818 218 A HN 0.548 nan 8.150 nan 0.000 0.443 219 D N -0.649 119.718 120.400 -0.055 0.000 2.123 219 D HA -0.173 4.467 4.640 0.000 0.000 0.196 219 D C 1.910 178.157 176.300 -0.087 0.000 0.992 219 D CA 1.522 55.486 54.000 -0.060 0.000 0.833 219 D CB -0.381 40.387 40.800 -0.054 0.000 0.954 219 D HN 0.764 nan 8.370 nan 0.000 0.455 220 E N -0.499 119.616 120.200 -0.141 0.000 2.150 220 E HA -0.191 4.159 4.350 0.000 0.000 0.193 220 E C 1.259 177.691 176.600 -0.280 0.000 0.985 220 E CA 1.103 57.355 56.400 -0.246 0.000 0.814 220 E CB 0.073 29.551 29.700 -0.370 0.000 0.752 220 E HN 0.457 nan 8.360 nan 0.000 0.466 221 H N -1.340 117.699 119.070 -0.051 0.000 2.788 221 H HA 0.419 4.975 4.556 0.000 0.000 0.262 221 H C -0.250 175.036 175.328 -0.070 0.000 0.968 221 H CA 0.274 56.291 56.048 -0.051 0.000 1.218 221 H CB 1.215 30.934 29.762 -0.071 0.000 1.443 221 H HN 0.109 nan 8.280 nan 0.000 0.478 222 A N 0.726 123.555 122.820 0.014 0.000 2.335 222 A HA 0.357 4.677 4.320 0.000 0.000 0.304 222 A C -2.049 175.518 177.584 -0.028 0.000 1.118 222 A CA -1.561 50.461 52.037 -0.024 0.000 0.757 222 A CB 1.154 20.104 19.000 -0.083 0.000 1.188 222 A HN -0.064 nan 8.150 nan 0.000 0.460 223 P HA -0.177 nan 4.420 nan 0.000 0.216 223 P C 1.265 178.554 177.300 -0.019 0.000 1.150 223 P CA 0.979 64.068 63.100 -0.018 0.000 0.843 223 P CB 0.203 31.894 31.700 -0.015 0.000 0.787 224 I N -1.139 119.419 120.570 -0.020 0.000 3.001 224 I HA -0.091 4.079 4.170 0.000 0.000 0.268 224 I C 0.248 176.356 176.117 -0.016 0.000 1.267 224 I CA 0.749 62.040 61.300 -0.015 0.000 1.472 224 I CB -0.326 37.668 38.000 -0.011 0.000 1.089 224 I HN -0.087 nan 8.210 nan 0.000 0.468 225 K N 1.741 122.125 120.400 -0.026 0.000 3.071 225 K HA -0.219 4.101 4.320 0.000 0.000 0.265 225 K C -0.362 176.237 176.600 -0.003 0.000 1.060 225 K CA 0.785 57.059 56.287 -0.022 0.000 0.767 225 K CB -1.446 31.043 32.500 -0.018 0.000 1.241 225 K HN 0.632 nan 8.250 nan 0.000 0.486 226 R N -1.853 118.646 120.500 -0.002 0.000 2.716 226 R HA 0.494 4.834 4.340 0.000 0.000 0.271 226 R C -0.818 175.510 176.300 0.047 0.000 1.028 226 R CA -1.090 55.047 56.100 0.062 0.000 0.883 226 R CB 0.486 30.821 30.300 0.059 0.000 1.250 226 R HN -0.152 nan 8.270 nan 0.000 0.465 227 F N 1.057 120.952 119.950 -0.093 0.000 2.410 227 F HA 0.496 5.023 4.527 -0.000 0.000 0.334 227 F C 1.128 176.900 175.800 -0.047 0.000 1.134 227 F CA 0.416 58.350 58.000 -0.110 0.000 1.227 227 F CB 1.085 39.992 39.000 -0.155 0.000 1.194 227 F HN 0.773 nan 8.300 nan 0.000 0.571 228 A N 1.462 124.358 122.820 0.126 0.000 2.332 228 A HA 0.475 4.795 4.320 0.000 0.000 0.258 228 A C -0.019 177.652 177.584 0.145 0.000 1.087 228 A CA -0.280 51.824 52.037 0.112 0.000 0.802 228 A CB -0.100 18.955 19.000 0.091 0.000 1.042 228 A HN 0.785 nan 8.150 nan 0.000 0.489 229 S N 1.336 117.103 115.700 0.112 0.000 2.601 229 S HA 0.421 4.891 4.470 0.000 0.000 0.271 229 S C -2.032 172.633 174.600 0.109 0.000 1.305 229 S CA -0.972 57.292 58.200 0.107 0.000 1.022 229 S CB 0.856 64.106 63.200 0.083 0.000 0.940 229 S HN 0.419 nan 8.310 nan 0.000 0.525 230 P HA -0.134 nan 4.420 nan 0.000 0.218 230 P C 1.346 178.689 177.300 0.072 0.000 1.148 230 P CA 1.156 64.312 63.100 0.093 0.000 0.822 230 P CB 0.049 31.796 31.700 0.079 0.000 0.784 231 E N 0.116 120.355 120.200 0.064 0.000 2.106 231 E HA -0.217 4.133 4.350 0.000 0.000 0.192 231 E C 1.852 178.488 176.600 0.059 0.000 0.984 231 E CA 0.953 57.381 56.400 0.047 0.000 0.806 231 E CB -0.145 29.582 29.700 0.044 0.000 0.750 231 E HN 0.277 nan 8.360 nan 0.000 0.458 232 E N 0.202 120.447 120.200 0.075 0.000 2.051 232 E HA -0.210 4.140 4.350 0.000 0.000 0.192 232 E C 2.194 178.871 176.600 0.129 0.000 0.991 232 E CA 1.033 57.485 56.400 0.086 0.000 0.799 232 E CB -0.085 29.666 29.700 0.084 0.000 0.748 232 E HN 0.178 nan 8.360 nan 0.000 0.449 233 L N 0.890 122.203 121.223 0.151 0.000 2.046 233 L HA -0.132 4.208 4.340 0.000 0.000 0.208 233 L C 2.192 179.258 176.870 0.326 0.000 1.077 233 L CA 2.052 57.031 54.840 0.233 0.000 0.747 233 L CB -0.700 41.498 42.059 0.232 0.000 0.896 233 L HN 0.052 nan 8.230 nan 0.000 0.432 234 A N -0.242 122.692 122.820 0.190 0.000 1.948 234 A HA -0.277 4.043 4.320 0.000 0.000 0.220 234 A C 2.053 179.714 177.584 0.129 0.000 1.177 234 A CA 2.000 54.111 52.037 0.122 0.000 0.636 234 A CB -0.901 18.076 19.000 -0.038 0.000 0.815 234 A HN 0.662 nan 8.150 nan 0.000 0.449 235 N N -1.075 117.683 118.700 0.097 0.000 2.137 235 N HA -0.178 4.562 4.740 0.000 0.000 0.190 235 N C 1.437 176.996 175.510 0.082 0.000 1.017 235 N CA 1.572 54.644 53.050 0.037 0.000 0.859 235 N CB -0.588 37.907 38.487 0.014 0.000 1.002 235 N HN 0.621 nan 8.380 nan 0.000 0.428 236 F N 0.179 120.166 119.950 0.062 0.000 2.206 236 F HA -0.021 4.506 4.527 0.000 0.000 0.298 236 F C 1.850 177.658 175.800 0.013 0.000 1.090 236 F CA 0.819 58.832 58.000 0.023 0.000 1.323 236 F CB -0.107 38.865 39.000 -0.045 0.000 1.028 236 F HN -0.122 nan 8.300 nan 0.000 0.492 237 F N -0.821 119.251 119.950 0.203 0.000 2.146 237 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 237 F C 2.250 178.045 175.800 -0.007 0.000 1.096 237 F CA 1.239 59.316 58.000 0.128 0.000 1.275 237 F CB -0.895 38.154 39.000 0.081 0.000 1.008 237 F HN -0.282 nan 8.300 nan 0.000 0.480 238 V N -0.419 119.451 119.914 -0.073 0.000 2.307 238 V HA -0.309 3.811 4.120 0.000 0.000 0.245 238 V C 2.094 178.162 176.094 -0.044 0.000 1.045 238 V CA 1.803 63.893 62.300 -0.350 0.000 1.024 238 V CB -0.780 30.759 31.823 -0.472 0.000 0.651 238 V HN 0.325 nan 8.190 nan 0.000 0.449 239 F N 0.306 120.152 119.950 -0.174 0.000 2.102 239 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 239 F C 2.065 177.765 175.800 -0.167 0.000 1.105 239 F CA 1.670 59.542 58.000 -0.214 0.000 1.239 239 F CB -0.253 38.516 39.000 -0.385 0.000 0.991 239 F HN 0.003 nan 8.300 nan 0.000 0.474 240 L N -0.718 120.398 121.223 -0.177 0.000 2.275 240 L HA -0.231 4.109 4.340 0.000 0.000 0.215 240 L C 1.795 178.587 176.870 -0.131 0.000 1.119 240 L CA 0.754 55.467 54.840 -0.213 0.000 0.790 240 L CB -0.641 41.407 42.059 -0.019 0.000 0.919 240 L HN 0.284 nan 8.230 nan 0.000 0.443 241 C N -0.681 118.621 119.300 0.003 0.000 2.673 241 C HA 0.114 4.574 4.460 0.000 0.000 0.274 241 C C 1.689 176.678 174.990 -0.002 0.000 1.276 241 C CA -0.449 58.612 59.018 0.071 0.000 1.701 241 C CB -1.350 26.564 27.740 0.290 0.000 1.836 241 C HN 0.510 nan 8.230 nan 0.000 0.596 242 S N 0.227 115.844 115.700 -0.138 0.000 2.730 242 S HA 0.308 4.778 4.470 0.000 0.000 0.284 242 S C 0.404 174.903 174.600 -0.169 0.000 1.153 242 S CA -0.344 57.774 58.200 -0.137 0.000 0.995 242 S CB 0.724 63.809 63.200 -0.192 0.000 1.058 242 S HN 0.444 nan 8.310 nan 0.000 0.552 243 E N -0.124 120.007 120.200 -0.115 0.000 2.516 243 E HA 0.038 4.388 4.350 0.000 0.000 0.199 243 E C 1.315 177.843 176.600 -0.120 0.000 1.069 243 E CA 0.096 56.439 56.400 -0.095 0.000 0.876 243 E CB 0.061 29.729 29.700 -0.053 0.000 0.843 243 E HN 0.374 nan 8.360 nan 0.000 0.530 244 R N -0.299 120.078 120.500 -0.206 0.000 2.300 244 R HA 0.162 4.502 4.340 0.000 0.000 0.199 244 R C 0.727 176.817 176.300 -0.350 0.000 0.920 244 R CA 0.250 56.226 56.100 -0.206 0.000 1.046 244 R CB 0.603 30.837 30.300 -0.109 0.000 0.984 244 R HN -0.061 nan 8.270 nan 0.000 0.493 245 A N 1.341 123.880 122.820 -0.467 0.000 3.041 245 A HA 0.157 4.477 4.320 0.000 0.000 0.307 245 A C 0.990 178.491 177.584 -0.139 0.000 1.116 245 A CA -0.412 51.388 52.037 -0.395 0.000 1.001 245 A CB -0.278 18.339 19.000 -0.638 0.000 1.112 245 A HN 0.170 nan 8.150 nan 0.000 0.556 246 T N -3.914 110.610 114.554 -0.051 0.000 3.148 246 T HA -0.016 4.334 4.350 0.000 0.000 0.253 246 T C 0.985 175.749 174.700 0.107 0.000 1.134 246 T CA 0.897 63.003 62.100 0.010 0.000 1.051 246 T CB -0.411 68.469 68.868 0.020 0.000 0.959 246 T HN 0.414 nan 8.240 nan 0.000 0.525 247 Y N 1.589 121.878 120.300 -0.017 0.000 2.467 247 Y HA 0.461 5.011 4.550 0.000 0.000 0.250 247 Y C 0.446 176.375 175.900 0.048 0.000 1.155 247 Y CA -1.176 56.933 58.100 0.015 0.000 1.249 247 Y CB 0.477 38.952 38.460 0.025 0.000 1.146 247 Y HN 0.080 nan 8.280 nan 0.000 0.524 248 S N 1.024 116.764 115.700 0.068 0.000 2.416 248 S HA 0.494 4.964 4.470 0.000 0.000 0.287 248 S C -0.681 173.932 174.600 0.023 0.000 1.139 248 S CA -0.297 57.973 58.200 0.117 0.000 1.058 248 S CB 0.576 63.900 63.200 0.208 0.000 0.967 248 S HN -0.012 nan 8.310 nan 0.000 0.495 249 V N 2.121 122.008 119.914 -0.045 0.000 2.623 249 V HA 0.651 4.771 4.120 0.000 0.000 0.304 249 V C 0.782 176.828 176.094 -0.081 0.000 1.054 249 V CA -0.387 61.865 62.300 -0.081 0.000 0.882 249 V CB 1.288 33.016 31.823 -0.158 0.000 1.002 249 V HN 1.013 nan 8.190 nan 0.000 0.424 250 G N 3.845 112.603 108.800 -0.070 0.000 2.179 250 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 250 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 250 G C 0.263 175.089 174.900 -0.123 0.000 1.010 250 G CA 0.573 45.618 45.100 -0.092 0.000 0.736 250 G HN 0.744 nan 8.290 nan 0.000 0.513 251 S N -0.554 115.049 115.700 -0.162 0.000 2.687 251 S HA 0.831 5.301 4.470 0.000 0.000 0.283 251 S C 0.373 174.716 174.600 -0.429 0.000 1.170 251 S CA 0.122 58.108 58.200 -0.357 0.000 1.008 251 S CB 1.937 64.774 63.200 -0.605 0.000 1.026 251 S HN 1.564 nan 8.310 nan 0.000 0.541 252 A N 1.748 124.275 122.820 -0.488 0.000 2.319 252 A HA 0.687 5.007 4.320 0.000 0.000 0.310 252 A C -1.722 175.574 177.584 -0.480 0.000 1.152 252 A CA -0.500 51.294 52.037 -0.406 0.000 0.783 252 A CB 0.249 19.106 19.000 -0.238 0.000 1.184 252 A HN 0.696 nan 8.150 nan 0.000 0.474 253 Y N 1.566 121.742 120.300 -0.208 0.000 2.334 253 Y HA 0.515 5.065 4.550 0.000 0.000 0.336 253 Y C -0.422 175.229 175.900 -0.415 0.000 0.960 253 Y CA -0.798 57.182 58.100 -0.201 0.000 1.164 253 Y CB 1.147 39.484 38.460 -0.205 0.000 1.155 253 Y HN 0.603 nan 8.280 nan 0.000 0.478 254 F N 2.427 122.319 119.950 -0.098 0.000 2.396 254 F HA 0.513 5.040 4.527 -0.000 0.000 0.343 254 F C -0.010 175.652 175.800 -0.230 0.000 1.104 254 F CA -0.731 57.187 58.000 -0.137 0.000 1.161 254 F CB 1.036 39.993 39.000 -0.072 0.000 1.146 254 F HN 0.055 nan 8.300 nan 0.000 0.522 255 V N 2.884 122.743 119.914 -0.090 0.000 2.380 255 V HA 0.212 4.332 4.120 0.000 0.000 0.268 255 V C -0.837 175.257 176.094 0.001 0.000 1.008 255 V CA -0.589 61.641 62.300 -0.117 0.000 0.823 255 V CB 0.815 32.492 31.823 -0.242 0.000 1.053 255 V HN 0.858 nan 8.190 nan 0.000 0.446 256 D N 1.469 121.890 120.400 0.035 0.000 2.530 256 D HA 0.192 4.832 4.640 0.000 0.000 0.253 256 D C 1.308 177.608 176.300 -0.000 0.000 1.338 256 D CA 0.423 54.444 54.000 0.035 0.000 0.806 256 D CB 0.381 41.241 40.800 0.099 0.000 1.160 256 D HN 0.687 nan 8.370 nan 0.000 0.514 257 G N 0.279 109.080 108.800 0.002 0.000 2.225 257 G HA2 0.003 3.963 3.960 0.000 0.000 0.267 257 G HA3 0.003 3.963 3.960 0.000 0.000 0.267 257 G C 1.273 176.165 174.900 -0.013 0.000 1.024 257 G CA 0.793 45.887 45.100 -0.010 0.000 0.784 257 G HN 1.489 nan 8.290 nan 0.000 0.507 258 G N -1.404 107.391 108.800 -0.008 0.000 2.175 258 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 258 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 258 G C 1.088 175.977 174.900 -0.019 0.000 0.982 258 G CA 1.273 46.363 45.100 -0.016 0.000 0.641 258 G HN 1.330 nan 8.290 nan 0.000 0.527 259 M N -0.308 119.285 119.600 -0.012 0.000 2.296 259 M HA 0.237 4.718 4.480 0.000 0.000 0.265 259 M C 1.271 177.567 176.300 -0.007 0.000 1.064 259 M CA 0.813 56.114 55.300 0.002 0.000 1.109 259 M CB -0.033 32.565 32.600 -0.004 0.000 1.396 259 M HN 0.324 nan 8.290 nan 0.000 0.430 260 L N 2.248 123.443 121.223 -0.048 0.000 2.477 260 L HA 0.026 4.366 4.340 0.000 0.000 0.272 260 L C 0.727 177.538 176.870 -0.098 0.000 1.157 260 L CA 0.494 55.263 54.840 -0.120 0.000 0.889 260 L CB 0.427 42.285 42.059 -0.335 0.000 1.158 260 L HN 0.085 nan 8.230 nan 0.000 0.473 261 K N 2.350 122.711 120.400 -0.065 0.000 2.400 261 K HA 0.124 4.444 4.320 0.000 0.000 0.194 261 K C 0.529 177.095 176.600 -0.057 0.000 1.033 261 K CA 0.689 56.952 56.287 -0.041 0.000 1.021 261 K CB -0.346 32.150 32.500 -0.007 0.000 0.808 261 K HN 0.829 nan 8.250 nan 0.000 0.505 262 T N -2.370 112.130 114.554 -0.091 0.000 2.940 262 T HA 0.486 4.836 4.350 0.000 0.000 0.288 262 T C 0.715 175.342 174.700 -0.122 0.000 1.045 262 T CA -0.917 61.130 62.100 -0.088 0.000 1.018 262 T CB 1.479 70.302 68.868 -0.074 0.000 1.151 262 T HN -0.134 nan 8.240 nan 0.000 0.529 263 L N 0.000 121.169 121.223 -0.090 0.000 2.949 263 L HA 0.000 4.340 4.340 0.000 0.000 0.249 263 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 263 L CB 0.000 42.029 42.059 -0.051 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502