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 3drm_1_A DATA FIRST_RESID 24 DATA SEQUENCE NKITPNLAEF AFSLYRQLAH QSNSTNIFFS PVSIATAFAM LSLGTKADTH DATA SEQUENCE DEILEGLNFN LTEIPEAQIH EGFQELLRTL NQPDSQLQLT FGNGLFLSEG DATA SEQUENCE LKLVDKFLED VKKLYHSEAF TVNFGDTEEA KKQINDYVEK GTQGKIVDLV DATA SEQUENCE KELDRDTVFA LVNYIFFKGK WERPFEVKDT EEEDFHVDQV TTVKVPMMKR DATA SEQUENCE LGMFNIQHCK KLSSWVLLMK YLGNATAIFF LPDEGKLQHL ENELTHDIIT DATA SEQUENCE KFLENEDRRS ASLHLPKLSI TGTYDLKSVL GQLGITKVFS NGADLSGVTE DATA SEQUENCE EAPLKLSKAV HKAVLTIDEK XXXXXXXXFL EAIPMSIPPE VKFNKPFVFL DATA SEQUENCE MIEQNTKSPL FMGKVVNPTQ 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.490 175.510 -0.033 0.000 1.280 24 N CA 0.000 53.029 53.050 -0.036 0.000 0.885 24 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 25 K N 0.966 121.344 120.400 -0.036 0.000 2.209 25 K HA 0.074 4.397 4.320 0.004 0.000 0.204 25 K C 1.574 178.165 176.600 -0.014 0.000 1.048 25 K CA 1.727 58.002 56.287 -0.019 0.000 0.940 25 K CB -0.168 32.320 32.500 -0.019 0.000 0.729 25 K HN 0.620 nan 8.250 nan 0.000 0.451 26 I N -2.874 117.663 120.570 -0.056 0.000 3.883 26 I HA 0.068 4.240 4.170 0.004 0.000 0.326 26 I C 1.291 177.338 176.117 -0.116 0.000 1.283 26 I CA 0.131 61.417 61.300 -0.023 0.000 1.161 26 I CB -0.030 37.908 38.000 -0.102 0.000 1.012 26 I HN -0.172 nan 8.210 nan 0.000 0.421 27 T N 2.870 117.349 114.554 -0.126 0.000 2.665 27 T HA -0.082 4.271 4.350 0.004 0.000 0.268 27 T C -0.357 174.155 174.700 -0.313 0.000 1.035 27 T CA 2.290 64.287 62.100 -0.171 0.000 1.151 27 T CB -1.218 67.605 68.868 -0.076 0.000 0.862 27 T HN 0.360 nan 8.240 nan 0.000 0.438 28 P HA -0.052 nan 4.420 nan 0.000 0.215 28 P C 1.428 178.536 177.300 -0.319 0.000 1.153 28 P CA 0.941 63.823 63.100 -0.364 0.000 0.853 28 P CB -0.122 31.520 31.700 -0.096 0.000 0.788 29 N N -0.547 117.981 118.700 -0.287 0.000 2.120 29 N HA -0.102 4.640 4.740 0.004 0.000 0.188 29 N C 1.788 177.064 175.510 -0.390 0.000 1.024 29 N CA 1.137 53.922 53.050 -0.441 0.000 0.852 29 N CB -0.687 37.303 38.487 -0.829 0.000 1.003 29 N HN 0.200 nan 8.380 nan 0.000 0.424 30 L N 1.101 122.143 121.223 -0.303 0.000 2.056 30 L HA -0.095 4.247 4.340 0.004 0.000 0.207 30 L C 2.620 179.349 176.870 -0.235 0.000 1.078 30 L CA 0.972 55.714 54.840 -0.163 0.000 0.749 30 L CB -0.479 41.499 42.059 -0.135 0.000 0.901 30 L HN 0.111 nan 8.230 nan 0.000 0.433 31 A N -0.363 122.224 122.820 -0.390 0.000 1.933 31 A HA -0.187 4.136 4.320 0.004 0.000 0.218 31 A C 2.192 179.401 177.584 -0.625 0.000 1.175 31 A CA 1.491 53.183 52.037 -0.575 0.000 0.628 31 A CB -0.306 18.320 19.000 -0.624 0.000 0.814 31 A HN 0.339 nan 8.150 nan 0.000 0.444 32 E N -0.853 119.173 120.200 -0.290 0.000 2.072 32 E HA -0.128 4.224 4.350 0.004 0.000 0.191 32 E C 1.711 178.270 176.600 -0.068 0.000 0.985 32 E CA 0.956 57.306 56.400 -0.083 0.000 0.801 32 E CB -0.622 29.051 29.700 -0.045 0.000 0.750 32 E HN 0.671 nan 8.360 nan 0.000 0.452 33 F N 1.861 121.667 119.950 -0.240 0.000 2.134 33 F HA -0.123 4.403 4.527 -0.001 0.000 0.299 33 F C 2.170 177.891 175.800 -0.131 0.000 1.097 33 F CA 1.332 59.226 58.000 -0.177 0.000 1.264 33 F CB -0.552 38.337 39.000 -0.185 0.000 1.001 33 F HN -0.015 nan 8.300 nan 0.000 0.479 34 A N 0.264 122.851 122.820 -0.388 0.000 1.883 34 A HA -0.195 4.127 4.320 0.004 0.000 0.217 34 A C 2.096 179.552 177.584 -0.213 0.000 1.186 34 A CA 1.990 53.788 52.037 -0.399 0.000 0.624 34 A CB -1.502 17.174 19.000 -0.540 0.000 0.822 34 A HN 0.406 nan 8.150 nan 0.000 0.444 35 F N 0.732 120.640 119.950 -0.071 0.000 2.146 35 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 35 F C 2.803 178.591 175.800 -0.021 0.000 1.096 35 F CA 1.001 58.987 58.000 -0.023 0.000 1.275 35 F CB -1.066 37.906 39.000 -0.047 0.000 1.008 35 F HN 0.130 nan 8.300 nan 0.000 0.480 36 S N 0.457 116.201 115.700 0.074 0.000 2.356 36 S HA -0.170 4.302 4.470 0.004 0.000 0.223 36 S C 2.052 176.575 174.600 -0.128 0.000 1.032 36 S CA 1.117 59.310 58.200 -0.012 0.000 1.005 36 S CB -0.694 62.497 63.200 -0.016 0.000 0.867 36 S HN 0.216 nan 8.310 nan 0.000 0.449 37 L N 0.620 121.652 121.223 -0.319 0.000 2.005 37 L HA -0.033 4.309 4.340 0.004 0.000 0.207 37 L C 2.055 178.680 176.870 -0.409 0.000 1.072 37 L CA 1.738 56.259 54.840 -0.532 0.000 0.744 37 L CB -1.051 40.418 42.059 -0.984 0.000 0.895 37 L HN 0.352 nan 8.230 nan 0.000 0.433 38 Y N 0.421 120.615 120.300 -0.176 0.000 2.081 38 Y HA -0.325 4.226 4.550 0.002 0.000 0.280 38 Y C 2.740 178.621 175.900 -0.032 0.000 1.163 38 Y CA 2.118 60.238 58.100 0.034 0.000 1.135 38 Y CB -0.200 38.399 38.460 0.231 0.000 0.970 38 Y HN 0.117 nan 8.280 nan 0.000 0.498 39 R N -0.372 120.186 120.500 0.096 0.000 2.152 39 R HA -0.218 4.124 4.340 0.004 0.000 0.232 39 R C 2.280 178.512 176.300 -0.114 0.000 1.117 39 R CA 1.462 57.566 56.100 0.007 0.000 0.981 39 R CB -0.279 30.067 30.300 0.076 0.000 0.870 39 R HN 0.405 nan 8.270 nan 0.000 0.451 40 Q N 0.967 120.674 119.800 -0.156 0.000 2.016 40 Q HA -0.076 4.266 4.340 0.004 0.000 0.200 40 Q C 1.851 177.732 176.000 -0.198 0.000 0.978 40 Q CA 1.572 57.275 55.803 -0.166 0.000 0.833 40 Q CB -0.218 28.400 28.738 -0.199 0.000 0.895 40 Q HN 0.319 nan 8.270 nan 0.000 0.427 41 L N 0.077 121.124 121.223 -0.294 0.000 2.083 41 L HA -0.119 4.223 4.340 0.004 0.000 0.209 41 L C 2.404 179.135 176.870 -0.232 0.000 1.083 41 L CA 1.005 55.685 54.840 -0.267 0.000 0.752 41 L CB -0.762 41.074 42.059 -0.371 0.000 0.899 41 L HN 0.336 nan 8.230 nan 0.000 0.433 42 A N -0.719 121.896 122.820 -0.341 0.000 1.969 42 A HA -0.225 4.097 4.320 0.004 0.000 0.218 42 A C 2.375 179.886 177.584 -0.122 0.000 1.169 42 A CA 1.801 53.675 52.037 -0.272 0.000 0.635 42 A CB -1.201 17.592 19.000 -0.345 0.000 0.810 42 A HN 0.601 nan 8.150 nan 0.000 0.445 43 H N -2.629 116.378 119.070 -0.106 0.000 2.389 43 H HA 0.115 4.673 4.556 0.004 0.000 0.299 43 H C 2.328 177.630 175.328 -0.043 0.000 1.081 43 H CA 2.792 58.805 56.048 -0.058 0.000 1.345 43 H CB -0.946 28.783 29.762 -0.054 0.000 1.393 43 H HN 0.824 nan 8.280 nan 0.000 0.520 44 Q N 0.478 120.247 119.800 -0.052 0.000 1.809 44 Q HA 0.132 4.474 4.340 0.004 0.000 0.269 44 Q C 2.122 178.114 176.000 -0.014 0.000 0.984 44 Q CA 1.429 57.215 55.803 -0.029 0.000 0.885 44 Q CB -1.076 27.647 28.738 -0.024 0.000 0.933 44 Q HN 0.788 nan 8.270 nan 0.000 0.422 45 S N -0.634 115.062 115.700 -0.005 0.000 2.687 45 S HA 0.433 4.906 4.470 0.004 0.000 0.283 45 S C -0.041 174.566 174.600 0.011 0.000 1.170 45 S CA -0.111 58.096 58.200 0.010 0.000 1.008 45 S CB 0.586 63.802 63.200 0.026 0.000 1.026 45 S HN 0.625 nan 8.310 nan 0.000 0.541 46 N N 0.659 119.376 118.700 0.028 0.000 2.082 46 N HA 0.156 4.899 4.740 0.004 0.000 0.228 46 N C 0.087 175.634 175.510 0.061 0.000 1.341 46 N CA 0.020 53.095 53.050 0.041 0.000 0.873 46 N CB 0.790 39.301 38.487 0.041 0.000 1.137 46 N HN 0.399 nan 8.380 nan 0.000 0.505 47 S N -0.095 115.638 115.700 0.055 0.000 2.527 47 S HA 0.100 4.573 4.470 0.004 0.000 0.227 47 S C 0.881 175.520 174.600 0.064 0.000 1.059 47 S CA 0.177 58.414 58.200 0.062 0.000 0.919 47 S CB 0.618 63.847 63.200 0.048 0.000 0.805 47 S HN 0.170 nan 8.310 nan 0.000 0.500 48 T N 3.701 118.292 114.554 0.062 0.000 2.882 48 T HA 0.267 4.619 4.350 0.004 0.000 0.287 48 T C -0.131 174.631 174.700 0.103 0.000 1.014 48 T CA -0.614 61.528 62.100 0.070 0.000 1.049 48 T CB 0.304 69.210 68.868 0.064 0.000 1.001 48 T HN 0.077 nan 8.240 nan 0.000 0.525 49 N N 2.098 120.866 118.700 0.114 0.000 2.401 49 N HA 0.238 4.981 4.740 0.004 0.000 0.255 49 N C -0.202 175.475 175.510 0.278 0.000 1.110 49 N CA -0.113 53.038 53.050 0.168 0.000 0.949 49 N CB 0.308 38.870 38.487 0.125 0.000 1.110 49 N HN 0.525 nan 8.380 nan 0.000 0.490 50 I N 2.087 122.850 120.570 0.322 0.000 2.588 50 I HA 0.180 4.353 4.170 0.004 0.000 0.283 50 I C -0.206 176.281 176.117 0.618 0.000 1.119 50 I CA 0.129 61.692 61.300 0.438 0.000 1.419 50 I CB 0.203 38.374 38.000 0.285 0.000 1.394 50 I HN 0.326 nan 8.210 nan 0.000 0.562 51 F N 8.939 129.229 119.950 0.567 0.000 2.767 51 F HA 0.458 4.988 4.527 0.005 0.000 0.341 51 F C -1.415 174.792 175.800 0.677 0.000 1.192 51 F CA -0.894 57.391 58.000 0.474 0.000 1.127 51 F CB 0.983 40.219 39.000 0.395 0.000 1.388 51 F HN 0.322 nan 8.300 nan 0.000 0.574 52 F N 1.964 121.697 119.950 -0.361 0.000 2.745 52 F HA 0.765 5.292 4.527 0.001 0.000 0.316 52 F C -1.337 174.390 175.800 -0.122 0.000 1.155 52 F CA -1.515 56.442 58.000 -0.071 0.000 0.937 52 F CB 1.279 40.212 39.000 -0.113 0.000 1.361 52 F HN 0.247 nan 8.300 nan 0.000 0.472 53 S N 1.467 117.282 115.700 0.193 0.000 2.601 53 S HA 0.495 4.967 4.470 0.004 0.000 0.312 53 S C -2.196 172.365 174.600 -0.066 0.000 1.107 53 S CA -1.559 56.572 58.200 -0.116 0.000 1.129 53 S CB 0.896 64.077 63.200 -0.033 0.000 0.982 53 S HN 0.472 nan 8.310 nan 0.000 0.469 54 P HA -0.104 nan 4.420 nan 0.000 0.215 54 P C 1.467 178.868 177.300 0.167 0.000 1.153 54 P CA 0.740 63.888 63.100 0.080 0.000 0.853 54 P CB 0.158 31.808 31.700 -0.084 0.000 0.788 55 V N 0.231 120.132 119.914 -0.021 0.000 2.427 55 V HA -0.231 3.891 4.120 0.004 0.000 0.248 55 V C 2.558 178.684 176.094 0.052 0.000 1.051 55 V CA 2.466 64.772 62.300 0.011 0.000 1.048 55 V CB -1.550 30.175 31.823 -0.163 0.000 0.666 55 V HN 0.288 nan 8.190 nan 0.000 0.456 56 S N -0.102 115.599 115.700 0.001 0.000 2.371 56 S HA -0.077 4.396 4.470 0.004 0.000 0.224 56 S C 1.978 176.667 174.600 0.148 0.000 1.029 56 S CA 1.286 59.543 58.200 0.096 0.000 0.978 56 S CB -0.513 62.798 63.200 0.184 0.000 0.833 56 S HN 0.510 nan 8.310 nan 0.000 0.466 57 I N 2.429 123.061 120.570 0.103 0.000 2.142 57 I HA -0.130 4.042 4.170 0.004 0.000 0.240 57 I C 3.165 179.382 176.117 0.167 0.000 1.078 57 I CA 1.215 62.602 61.300 0.144 0.000 1.343 57 I CB -0.803 37.254 38.000 0.094 0.000 1.046 57 I HN 0.440 nan 8.210 nan 0.000 0.405 58 A N 0.578 123.475 122.820 0.129 0.000 1.883 58 A HA -0.217 4.105 4.320 0.004 0.000 0.217 58 A C 2.380 179.840 177.584 -0.208 0.000 1.186 58 A CA 2.555 54.551 52.037 -0.069 0.000 0.624 58 A CB -1.203 17.864 19.000 0.112 0.000 0.822 58 A HN 0.399 nan 8.150 nan 0.000 0.444 59 T N 0.395 114.894 114.554 -0.093 0.000 2.759 59 T HA -0.081 4.271 4.350 0.004 0.000 0.269 59 T C 2.161 176.774 174.700 -0.145 0.000 1.042 59 T CA 1.692 63.671 62.100 -0.201 0.000 1.140 59 T CB -0.458 68.521 68.868 0.184 0.000 0.864 59 T HN 0.621 nan 8.240 nan 0.000 0.455 60 A N 0.677 123.492 122.820 -0.007 0.000 1.873 60 A HA 0.042 4.364 4.320 0.004 0.000 0.215 60 A C 1.930 179.407 177.584 -0.179 0.000 1.186 60 A CA 1.220 53.238 52.037 -0.031 0.000 0.616 60 A CB -0.854 18.219 19.000 0.122 0.000 0.823 60 A HN 0.466 nan 8.150 nan 0.000 0.442 61 F N -0.160 119.674 119.950 -0.193 0.000 2.367 61 F HA 0.124 4.654 4.527 0.006 0.000 0.298 61 F C 2.637 178.269 175.800 -0.280 0.000 1.094 61 F CA 0.547 58.426 58.000 -0.202 0.000 1.409 61 F CB -0.222 38.678 39.000 -0.167 0.000 1.064 61 F HN 0.253 nan 8.300 nan 0.000 0.528 62 A N -0.159 122.500 122.820 -0.269 0.000 1.930 62 A HA -0.198 4.125 4.320 0.004 0.000 0.217 62 A C 2.269 179.629 177.584 -0.373 0.000 1.175 62 A CA 1.564 53.398 52.037 -0.337 0.000 0.627 62 A CB -0.696 17.855 19.000 -0.749 0.000 0.815 62 A HN 0.403 nan 8.150 nan 0.000 0.443 63 M N -0.843 118.287 119.600 -0.784 0.000 2.077 63 M HA -0.119 4.363 4.480 0.004 0.000 0.261 63 M C 2.085 178.123 176.300 -0.437 0.000 1.070 63 M CA 2.055 56.664 55.300 -1.151 0.000 1.125 63 M CB -0.245 31.652 32.600 -1.173 0.000 1.339 63 M HN 0.372 nan 8.290 nan 0.000 0.409 64 L N 0.892 121.939 121.223 -0.293 0.000 2.081 64 L HA -0.195 4.147 4.340 0.004 0.000 0.212 64 L C 2.592 179.440 176.870 -0.037 0.000 1.080 64 L CA 2.496 57.271 54.840 -0.109 0.000 0.754 64 L CB -0.934 40.923 42.059 -0.338 0.000 0.893 64 L HN 0.611 nan 8.230 nan 0.000 0.433 65 S N -1.045 114.606 115.700 -0.082 0.000 2.419 65 S HA -0.214 4.259 4.470 0.004 0.000 0.235 65 S C 2.010 176.685 174.600 0.125 0.000 1.019 65 S CA 1.435 59.618 58.200 -0.029 0.000 0.982 65 S CB -1.090 62.003 63.200 -0.178 0.000 0.789 65 S HN 0.564 nan 8.310 nan 0.000 0.490 66 L N 0.867 122.143 121.223 0.088 0.000 2.349 66 L HA 0.015 4.357 4.340 0.004 0.000 0.220 66 L C 2.429 179.402 176.870 0.172 0.000 1.130 66 L CA 1.039 55.939 54.840 0.100 0.000 0.791 66 L CB -0.703 41.343 42.059 -0.022 0.000 0.918 66 L HN 0.593 nan 8.230 nan 0.000 0.444 67 G N -1.113 107.752 108.800 0.108 0.000 3.393 67 G HA2 0.103 4.065 3.960 0.004 0.000 0.255 67 G HA3 0.103 4.065 3.960 0.004 0.000 0.255 67 G C 0.479 175.260 174.900 -0.198 0.000 1.097 67 G CA 0.404 45.351 45.100 -0.255 0.000 0.780 67 G HN 0.325 nan 8.290 nan 0.000 0.540 68 T N -2.326 112.209 114.554 -0.032 0.000 2.942 68 T HA 0.804 5.156 4.350 0.004 0.000 0.289 68 T C -0.844 173.892 174.700 0.059 0.000 1.044 68 T CA -0.759 61.341 62.100 -0.000 0.000 1.023 68 T CB 3.095 71.980 68.868 0.029 0.000 1.123 68 T HN -0.063 nan 8.240 nan 0.000 0.512 69 K N -0.241 120.178 120.400 0.032 0.000 2.466 69 K HA 0.838 5.160 4.320 0.004 0.000 0.260 69 K C 0.523 177.139 176.600 0.027 0.000 1.011 69 K CA 0.035 56.316 56.287 -0.009 0.000 0.871 69 K CB 1.481 33.952 32.500 -0.048 0.000 1.404 69 K HN 1.134 nan 8.250 nan 0.000 0.450 70 A N 0.673 123.484 122.820 -0.015 0.000 5.476 70 A HA -0.397 3.925 4.320 0.004 0.000 0.327 70 A C 1.157 178.782 177.584 0.069 0.000 1.778 70 A CA 2.014 54.059 52.037 0.013 0.000 0.721 70 A CB -1.922 17.079 19.000 0.002 0.000 1.388 70 A HN 0.894 nan 8.150 nan 0.000 0.397 71 D N -1.181 119.248 120.400 0.047 0.000 2.126 71 D HA -0.073 4.570 4.640 0.004 0.000 0.190 71 D C 2.049 178.384 176.300 0.059 0.000 1.001 71 D CA 2.424 56.454 54.000 0.051 0.000 0.841 71 D CB -0.632 40.187 40.800 0.032 0.000 0.949 71 D HN 0.669 nan 8.370 nan 0.000 0.446 72 T N -0.466 114.116 114.554 0.047 0.000 2.699 72 T HA -0.243 4.110 4.350 0.004 0.000 0.268 72 T C 1.762 176.492 174.700 0.050 0.000 1.036 72 T CA 1.553 63.671 62.100 0.030 0.000 1.147 72 T CB -0.446 68.427 68.868 0.008 0.000 0.862 72 T HN 0.343 nan 8.240 nan 0.000 0.446 73 H N 1.491 120.553 119.070 -0.012 0.000 2.357 73 H HA -0.070 4.488 4.556 0.003 0.000 0.301 73 H C 1.554 176.892 175.328 0.016 0.000 1.082 73 H CA 1.549 57.597 56.048 -0.000 0.000 1.342 73 H CB -0.187 29.576 29.762 0.001 0.000 1.389 73 H HN 0.296 nan 8.280 nan 0.000 0.511 74 D N 0.774 121.285 120.400 0.185 0.000 2.149 74 D HA -0.102 4.540 4.640 0.004 0.000 0.201 74 D C 2.122 178.438 176.300 0.026 0.000 0.972 74 D CA 0.541 54.611 54.000 0.116 0.000 0.835 74 D CB -0.164 40.724 40.800 0.146 0.000 0.966 74 D HN 0.574 nan 8.370 nan 0.000 0.476 75 E N 0.558 120.772 120.200 0.024 0.000 2.085 75 E HA -0.147 4.206 4.350 0.004 0.000 0.194 75 E C 2.340 178.935 176.600 -0.008 0.000 0.994 75 E CA 0.521 56.930 56.400 0.015 0.000 0.801 75 E CB -0.040 29.673 29.700 0.021 0.000 0.743 75 E HN 0.329 nan 8.360 nan 0.000 0.453 76 I N 1.068 121.616 120.570 -0.036 0.000 2.076 76 I HA -0.322 3.850 4.170 0.004 0.000 0.237 76 I C 2.477 178.562 176.117 -0.053 0.000 1.059 76 I CA 1.216 62.490 61.300 -0.043 0.000 1.317 76 I CB -0.331 37.637 38.000 -0.053 0.000 1.037 76 I HN 0.108 nan 8.210 nan 0.000 0.398 77 L N 0.144 121.317 121.223 -0.084 0.000 2.127 77 L HA -0.198 4.144 4.340 0.004 0.000 0.211 77 L C 2.547 179.496 176.870 0.131 0.000 1.089 77 L CA 1.250 56.110 54.840 0.033 0.000 0.757 77 L CB -0.695 41.331 42.059 -0.055 0.000 0.899 77 L HN 0.339 nan 8.230 nan 0.000 0.434 78 E N 0.169 120.403 120.200 0.057 0.000 2.152 78 E HA -0.101 4.252 4.350 0.004 0.000 0.192 78 E C 2.211 178.819 176.600 0.014 0.000 0.983 78 E CA 1.101 57.533 56.400 0.053 0.000 0.818 78 E CB -0.121 29.606 29.700 0.044 0.000 0.758 78 E HN 0.538 nan 8.360 nan 0.000 0.467 79 G N 1.153 109.947 108.800 -0.010 0.000 2.471 79 G HA2 -0.150 3.812 3.960 0.004 0.000 0.219 79 G HA3 -0.150 3.812 3.960 0.004 0.000 0.219 79 G C 1.412 176.266 174.900 -0.077 0.000 1.125 79 G CA 0.120 45.204 45.100 -0.026 0.000 0.775 79 G HN 0.133 nan 8.290 nan 0.000 0.548 80 L N 0.005 121.123 121.223 -0.175 0.000 2.685 80 L HA 0.238 4.580 4.340 0.004 0.000 0.233 80 L C 0.324 176.976 176.870 -0.363 0.000 1.173 80 L CA -0.290 54.276 54.840 -0.457 0.000 0.961 80 L CB -0.454 41.412 42.059 -0.321 0.000 1.217 80 L HN 0.119 nan 8.230 nan 0.000 0.478 81 N N -0.799 117.796 118.700 -0.175 0.000 2.754 81 N HA -0.217 4.525 4.740 0.004 0.000 0.248 81 N C -0.871 174.421 175.510 -0.363 0.000 1.093 81 N CA 0.751 53.676 53.050 -0.208 0.000 0.699 81 N CB -1.728 36.650 38.487 -0.182 0.000 1.016 81 N HN 0.147 nan 8.380 nan 0.000 0.552 82 F N 0.580 120.516 119.950 -0.024 0.000 2.411 82 F HA 0.372 4.903 4.527 0.008 0.000 0.352 82 F C 0.823 176.617 175.800 -0.009 0.000 1.123 82 F CA -1.199 56.788 58.000 -0.021 0.000 1.044 82 F CB 1.018 40.002 39.000 -0.028 0.000 1.135 82 F HN -0.048 nan 8.300 nan 0.000 0.461 83 N N 4.860 123.658 118.700 0.164 0.000 2.439 83 N HA 0.141 4.884 4.740 0.004 0.000 0.243 83 N C 0.771 176.347 175.510 0.111 0.000 1.088 83 N CA 0.090 53.202 53.050 0.104 0.000 0.940 83 N CB 0.577 39.103 38.487 0.065 0.000 1.180 83 N HN 0.719 nan 8.380 nan 0.000 0.505 84 L N 1.928 123.211 121.223 0.101 0.000 2.275 84 L HA -0.118 4.224 4.340 0.004 0.000 0.215 84 L C 2.082 178.988 176.870 0.060 0.000 1.119 84 L CA 1.256 56.145 54.840 0.083 0.000 0.790 84 L CB -0.686 41.427 42.059 0.090 0.000 0.919 84 L HN 0.588 nan 8.230 nan 0.000 0.443 85 T N -3.903 110.683 114.554 0.054 0.000 3.072 85 T HA -0.067 4.285 4.350 0.004 0.000 0.266 85 T C 1.326 176.049 174.700 0.037 0.000 1.127 85 T CA 0.883 63.007 62.100 0.040 0.000 1.107 85 T CB 0.045 68.934 68.868 0.035 0.000 0.910 85 T HN 0.481 nan 8.240 nan 0.000 0.513 86 E N -0.147 120.080 120.200 0.046 0.000 2.391 86 E HA 0.404 4.756 4.350 0.004 0.000 0.206 86 E C 0.221 176.847 176.600 0.043 0.000 0.851 86 E CA -0.197 56.228 56.400 0.042 0.000 1.059 86 E CB 0.878 30.605 29.700 0.044 0.000 1.065 86 E HN 0.459 nan 8.360 nan 0.000 0.512 87 I N 2.829 123.432 120.570 0.055 0.000 2.389 87 I HA 0.322 4.494 4.170 0.004 0.000 0.288 87 I C -2.770 173.355 176.117 0.014 0.000 0.999 87 I CA -2.760 58.565 61.300 0.042 0.000 1.129 87 I CB 1.597 39.645 38.000 0.081 0.000 1.288 87 I HN -0.239 nan 8.210 nan 0.000 0.444 88 P HA 0.109 nan 4.420 nan 0.000 0.268 88 P C 0.145 177.427 177.300 -0.030 0.000 1.204 88 P CA 0.029 63.129 63.100 -0.001 0.000 0.768 88 P CB 0.624 32.327 31.700 0.004 0.000 0.842 89 E N 2.227 122.422 120.200 -0.008 0.000 2.130 89 E HA -0.269 4.083 4.350 0.004 0.000 0.196 89 E C 1.904 178.503 176.600 -0.002 0.000 0.998 89 E CA 1.595 57.980 56.400 -0.025 0.000 0.806 89 E CB -0.267 29.500 29.700 0.111 0.000 0.738 89 E HN 0.532 nan 8.360 nan 0.000 0.459 90 A N 1.073 123.927 122.820 0.055 0.000 1.908 90 A HA -0.283 4.039 4.320 0.004 0.000 0.218 90 A C 2.031 179.628 177.584 0.022 0.000 1.181 90 A CA 1.506 53.591 52.037 0.079 0.000 0.627 90 A CB -0.441 18.589 19.000 0.050 0.000 0.818 90 A HN 0.217 nan 8.150 nan 0.000 0.445 91 Q N -0.720 119.062 119.800 -0.030 0.000 2.124 91 Q HA -0.105 4.237 4.340 0.004 0.000 0.202 91 Q C 2.035 177.957 176.000 -0.130 0.000 0.977 91 Q CA 1.362 57.130 55.803 -0.058 0.000 0.850 91 Q CB -0.288 28.421 28.738 -0.049 0.000 0.901 91 Q HN 0.770 nan 8.270 nan 0.000 0.429 92 I N 0.098 120.522 120.570 -0.243 0.000 2.113 92 I HA -0.302 3.871 4.170 0.004 0.000 0.238 92 I C 2.209 178.217 176.117 -0.181 0.000 1.070 92 I CA 1.136 62.173 61.300 -0.438 0.000 1.332 92 I CB -0.450 37.086 38.000 -0.772 0.000 1.044 92 I HN 0.290 nan 8.210 nan 0.000 0.402 93 H N 0.786 119.910 119.070 0.090 0.000 2.387 93 H HA -0.145 4.415 4.556 0.006 0.000 0.299 93 H C 2.421 177.779 175.328 0.051 0.000 1.090 93 H CA 1.839 58.000 56.048 0.187 0.000 1.332 93 H CB -0.572 29.288 29.762 0.162 0.000 1.386 93 H HN 0.485 nan 8.280 nan 0.000 0.516 94 E N 1.298 121.551 120.200 0.088 0.000 2.077 94 E HA -0.097 4.256 4.350 0.004 0.000 0.193 94 E C 2.679 179.258 176.600 -0.034 0.000 0.989 94 E CA 1.084 57.494 56.400 0.016 0.000 0.800 94 E CB -1.310 28.390 29.700 0.001 0.000 0.746 94 E HN 0.562 nan 8.360 nan 0.000 0.452 95 G N -0.561 108.182 108.800 -0.095 0.000 2.421 95 G HA2 -0.099 3.863 3.960 0.004 0.000 0.216 95 G HA3 -0.099 3.863 3.960 0.004 0.000 0.216 95 G C 1.542 176.313 174.900 -0.214 0.000 1.171 95 G CA 0.937 45.924 45.100 -0.188 0.000 0.775 95 G HN 0.439 nan 8.290 nan 0.000 0.543 96 F N 1.057 120.976 119.950 -0.052 0.000 2.269 96 F HA -0.006 4.523 4.527 0.003 0.000 0.301 96 F C 3.029 178.744 175.800 -0.142 0.000 1.082 96 F CA 1.340 59.306 58.000 -0.056 0.000 1.360 96 F CB -0.183 38.826 39.000 0.015 0.000 1.041 96 F HN 0.200 nan 8.300 nan 0.000 0.512 97 Q N -0.197 119.585 119.800 -0.029 0.000 2.123 97 Q HA -0.147 4.195 4.340 0.004 0.000 0.199 97 Q C 1.997 177.990 176.000 -0.012 0.000 0.966 97 Q CA 1.357 57.117 55.803 -0.072 0.000 0.845 97 Q CB -0.236 28.445 28.738 -0.096 0.000 0.907 97 Q HN 0.486 nan 8.270 nan 0.000 0.439 98 E N 0.472 120.660 120.200 -0.021 0.000 2.152 98 E HA -0.161 4.191 4.350 0.004 0.000 0.192 98 E C 1.874 178.466 176.600 -0.013 0.000 0.983 98 E CA 0.500 56.890 56.400 -0.016 0.000 0.818 98 E CB 0.014 29.698 29.700 -0.027 0.000 0.758 98 E HN 0.149 nan 8.360 nan 0.000 0.467 99 L N 1.030 122.240 121.223 -0.021 0.000 2.056 99 L HA -0.129 4.213 4.340 0.004 0.000 0.207 99 L C 1.987 178.866 176.870 0.015 0.000 1.078 99 L CA 1.473 56.300 54.840 -0.020 0.000 0.749 99 L CB -0.346 41.691 42.059 -0.036 0.000 0.901 99 L HN 0.106 nan 8.230 nan 0.000 0.433 100 L N -0.845 120.414 121.223 0.060 0.000 2.046 100 L HA -0.214 4.128 4.340 0.004 0.000 0.208 100 L C 2.796 179.721 176.870 0.092 0.000 1.077 100 L CA 1.286 56.198 54.840 0.119 0.000 0.747 100 L CB -0.486 41.663 42.059 0.149 0.000 0.896 100 L HN 0.253 nan 8.230 nan 0.000 0.432 101 R N -0.676 119.848 120.500 0.040 0.000 2.103 101 R HA -0.162 4.181 4.340 0.004 0.000 0.242 101 R C 2.241 178.556 176.300 0.026 0.000 1.142 101 R CA 2.014 58.120 56.100 0.010 0.000 0.960 101 R CB -0.803 29.498 30.300 0.002 0.000 0.858 101 R HN 0.396 nan 8.270 nan 0.000 0.439 102 T N 1.839 116.407 114.554 0.024 0.000 2.652 102 T HA -0.120 4.233 4.350 0.004 0.000 0.267 102 T C 1.959 176.685 174.700 0.044 0.000 1.039 102 T CA 1.241 63.354 62.100 0.022 0.000 1.153 102 T CB -0.256 68.612 68.868 0.000 0.000 0.863 102 T HN 0.146 nan 8.240 nan 0.000 0.428 103 L N 1.755 123.009 121.223 0.051 0.000 2.083 103 L HA -0.050 4.292 4.340 0.004 0.000 0.209 103 L C 1.705 178.726 176.870 0.252 0.000 1.083 103 L CA 1.201 56.097 54.840 0.093 0.000 0.752 103 L CB -0.702 41.320 42.059 -0.063 0.000 0.899 103 L HN 0.538 nan 8.230 nan 0.000 0.433 104 N N -0.541 118.297 118.700 0.230 0.000 2.538 104 N HA 0.066 4.808 4.740 0.004 0.000 0.291 104 N C 0.157 175.706 175.510 0.065 0.000 1.323 104 N CA -0.380 52.768 53.050 0.164 0.000 0.934 104 N CB 0.459 39.013 38.487 0.112 0.000 1.255 104 N HN 0.138 nan 8.380 nan 0.000 0.509 105 Q N 2.464 122.303 119.800 0.066 0.000 2.304 105 Q HA 0.202 4.544 4.340 0.004 0.000 0.260 105 Q C -1.262 174.761 176.000 0.037 0.000 0.965 105 Q CA -1.462 54.363 55.803 0.036 0.000 0.898 105 Q CB 1.263 30.024 28.738 0.039 0.000 1.196 105 Q HN 0.166 nan 8.270 nan 0.000 0.402 106 P HA -0.128 nan 4.420 nan 0.000 0.214 106 P C 0.513 177.830 177.300 0.028 0.000 1.162 106 P CA 1.966 65.079 63.100 0.022 0.000 0.879 106 P CB -0.254 31.452 31.700 0.010 0.000 0.786 107 D N 0.691 121.106 120.400 0.025 0.000 2.123 107 D HA -0.077 4.565 4.640 0.004 0.000 0.196 107 D C 1.259 177.580 176.300 0.035 0.000 0.992 107 D CA 1.155 55.171 54.000 0.027 0.000 0.833 107 D CB -0.664 40.150 40.800 0.023 0.000 0.954 107 D HN 0.238 nan 8.370 nan 0.000 0.455 108 S N 0.330 116.055 115.700 0.042 0.000 2.610 108 S HA 0.363 4.835 4.470 0.004 0.000 0.273 108 S C 0.838 175.476 174.600 0.063 0.000 1.274 108 S CA -0.811 57.420 58.200 0.051 0.000 1.023 108 S CB 1.655 64.886 63.200 0.052 0.000 0.962 108 S HN 0.469 nan 8.310 nan 0.000 0.523 109 Q N 0.372 120.212 119.800 0.067 0.000 0.873 109 Q HA 0.026 4.369 4.340 0.004 0.000 0.901 109 Q C 1.099 177.158 176.000 0.099 0.000 0.861 109 Q CA 0.314 56.162 55.803 0.075 0.000 0.867 109 Q CB -0.478 28.306 28.738 0.077 0.000 1.601 109 Q HN 0.634 nan 8.270 nan 0.000 0.144 110 L N -1.961 119.331 121.223 0.114 0.000 3.704 110 L HA -0.334 4.008 4.340 0.004 0.000 0.396 110 L C 0.522 177.495 176.870 0.172 0.000 0.713 110 L CA 3.332 58.277 54.840 0.176 0.000 2.823 110 L CB -2.010 40.156 42.059 0.178 0.000 0.891 110 L HN 0.874 nan 8.230 nan 0.000 0.687 111 Q N -1.105 118.754 119.800 0.097 0.000 2.454 111 Q HA -0.070 4.272 4.340 0.004 0.000 0.341 111 Q C -0.243 175.820 176.000 0.105 0.000 1.437 111 Q CA 1.977 57.800 55.803 0.033 0.000 0.935 111 Q CB -2.659 26.005 28.738 -0.123 0.000 1.164 111 Q HN 1.316 nan 8.270 nan 0.000 0.373 112 L N 0.740 122.122 121.223 0.265 0.000 2.341 112 L HA 0.888 5.230 4.340 0.004 0.000 0.278 112 L C -0.093 177.046 176.870 0.448 0.000 1.005 112 L CA 0.045 55.137 54.840 0.419 0.000 0.818 112 L CB 2.745 45.053 42.059 0.415 0.000 1.259 112 L HN 0.357 nan 8.230 nan 0.000 0.418 113 T N 6.169 121.027 114.554 0.508 0.000 2.815 113 T HA 0.702 5.054 4.350 0.004 0.000 0.289 113 T C -0.948 174.111 174.700 0.597 0.000 1.000 113 T CA -0.115 62.275 62.100 0.483 0.000 0.958 113 T CB 0.370 69.519 68.868 0.468 0.000 0.944 113 T HN 0.445 nan 8.240 nan 0.000 0.442 114 F N 0.112 120.180 119.950 0.197 0.000 2.662 114 F HA 0.970 5.501 4.527 0.005 0.000 0.312 114 F C -0.198 175.394 175.800 -0.346 0.000 1.113 114 F CA -1.314 56.654 58.000 -0.054 0.000 0.951 114 F CB 1.218 40.226 39.000 0.013 0.000 1.344 114 F HN 0.806 nan 8.300 nan 0.000 0.462 115 G N 0.779 109.094 108.800 -0.809 0.000 2.466 115 G HA2 0.438 4.400 3.960 0.004 0.000 0.291 115 G HA3 0.438 4.400 3.960 0.004 0.000 0.291 115 G C -2.797 171.940 174.900 -0.272 0.000 1.460 115 G CA -1.064 43.683 45.100 -0.587 0.000 0.791 115 G HN 0.973 nan 8.290 nan 0.000 0.505 116 N N -1.217 117.566 118.700 0.138 0.000 2.260 116 N HA 0.687 5.429 4.740 0.004 0.000 0.293 116 N C -0.282 175.453 175.510 0.375 0.000 1.058 116 N CA -0.044 53.170 53.050 0.273 0.000 0.824 116 N CB 2.206 40.802 38.487 0.182 0.000 1.551 116 N HN 0.914 nan 8.380 nan 0.000 0.475 117 G N 2.179 111.248 108.800 0.448 0.000 2.590 117 G HA2 0.564 4.527 3.960 0.004 0.000 0.310 117 G HA3 0.564 4.527 3.960 0.004 0.000 0.310 117 G C -1.253 173.791 174.900 0.239 0.000 1.347 117 G CA -0.465 44.784 45.100 0.247 0.000 0.963 117 G HN 0.483 nan 8.290 nan 0.000 0.494 118 L N 1.863 123.091 121.223 0.008 0.000 2.287 118 L HA 0.507 4.849 4.340 0.004 0.000 0.287 118 L C -0.995 175.930 176.870 0.092 0.000 1.022 118 L CA -0.683 54.288 54.840 0.219 0.000 0.814 118 L CB 1.480 43.676 42.059 0.228 0.000 1.217 118 L HN 0.373 nan 8.230 nan 0.000 0.420 119 F N 4.355 124.559 119.950 0.422 0.000 2.403 119 F HA 0.498 5.027 4.527 0.003 0.000 0.355 119 F C -0.088 176.048 175.800 0.561 0.000 1.119 119 F CA -0.381 57.860 58.000 0.403 0.000 1.007 119 F CB 1.230 40.435 39.000 0.340 0.000 1.194 119 F HN 0.204 nan 8.300 nan 0.000 0.443 120 L N 2.043 123.527 121.223 0.435 0.000 2.325 120 L HA 0.468 4.810 4.340 0.004 0.000 0.278 120 L C 0.541 177.612 176.870 0.335 0.000 1.023 120 L CA -0.903 54.137 54.840 0.334 0.000 0.811 120 L CB 1.915 43.961 42.059 -0.022 0.000 1.249 120 L HN 0.558 nan 8.230 nan 0.000 0.431 121 S N 1.979 117.947 115.700 0.447 0.000 2.552 121 S HA 0.029 4.502 4.470 0.004 0.000 0.289 121 S C 0.010 174.693 174.600 0.139 0.000 1.304 121 S CA -0.578 57.843 58.200 0.368 0.000 1.063 121 S CB 0.234 63.677 63.200 0.405 0.000 0.848 121 S HN 0.617 nan 8.310 nan 0.000 0.499 122 E N 3.076 123.323 120.200 0.079 0.000 2.390 122 E HA 0.480 4.833 4.350 0.004 0.000 0.261 122 E C 1.073 177.700 176.600 0.045 0.000 1.076 122 E CA -0.247 56.176 56.400 0.038 0.000 0.905 122 E CB 0.409 30.118 29.700 0.016 0.000 0.984 122 E HN 0.957 nan 8.360 nan 0.000 0.427 123 G N 2.227 111.042 108.800 0.025 0.000 2.254 123 G HA2 -0.246 3.716 3.960 0.004 0.000 0.225 123 G HA3 -0.246 3.716 3.960 0.004 0.000 0.225 123 G C 0.117 175.025 174.900 0.012 0.000 1.003 123 G CA -0.008 45.105 45.100 0.022 0.000 0.622 123 G HN 0.447 nan 8.290 nan 0.000 0.507 124 L N 1.096 122.325 121.223 0.010 0.000 2.371 124 L HA 0.460 4.803 4.340 0.004 0.000 0.272 124 L C 0.791 177.644 176.870 -0.027 0.000 1.124 124 L CA -0.505 54.327 54.840 -0.014 0.000 0.816 124 L CB 1.348 43.390 42.059 -0.029 0.000 1.129 124 L HN 0.118 nan 8.230 nan 0.000 0.448 125 K N 4.499 124.877 120.400 -0.036 0.000 2.266 125 K HA 0.394 4.717 4.320 0.004 0.000 0.274 125 K C -0.730 175.837 176.600 -0.054 0.000 1.090 125 K CA -0.486 55.778 56.287 -0.037 0.000 0.925 125 K CB 0.382 32.863 32.500 -0.032 0.000 1.225 125 K HN 0.490 nan 8.250 nan 0.000 0.458 126 L N 3.439 124.630 121.223 -0.053 0.000 2.436 126 L HA 0.221 4.563 4.340 0.004 0.000 0.265 126 L C 0.090 176.938 176.870 -0.037 0.000 1.168 126 L CA -0.967 53.838 54.840 -0.059 0.000 0.815 126 L CB 1.209 43.244 42.059 -0.040 0.000 1.109 126 L HN 0.252 nan 8.230 nan 0.000 0.462 127 V N 2.184 122.080 119.914 -0.030 0.000 2.432 127 V HA 0.013 4.135 4.120 0.004 0.000 0.271 127 V C 0.729 176.841 176.094 0.030 0.000 1.046 127 V CA -0.276 62.019 62.300 -0.008 0.000 0.945 127 V CB 1.030 32.840 31.823 -0.021 0.000 0.992 127 V HN 0.734 nan 8.190 nan 0.000 0.471 128 D N 3.566 123.968 120.400 0.002 0.000 2.116 128 D HA -0.212 4.430 4.640 0.004 0.000 0.193 128 D C 1.957 178.253 176.300 -0.007 0.000 0.998 128 D CA 1.485 55.479 54.000 -0.009 0.000 0.836 128 D CB 0.141 40.928 40.800 -0.022 0.000 0.951 128 D HN 0.530 nan 8.370 nan 0.000 0.449 129 K N 0.491 120.893 120.400 0.003 0.000 2.089 129 K HA -0.194 4.128 4.320 0.004 0.000 0.210 129 K C 1.982 178.588 176.600 0.010 0.000 1.048 129 K CA 0.914 57.199 56.287 -0.002 0.000 0.926 129 K CB -0.853 31.651 32.500 0.005 0.000 0.714 129 K HN 0.122 nan 8.250 nan 0.000 0.448 130 F N 0.855 120.747 119.950 -0.097 0.000 2.075 130 F HA -0.116 4.413 4.527 0.003 0.000 0.297 130 F C 1.618 177.344 175.800 -0.122 0.000 1.113 130 F CA 1.651 59.582 58.000 -0.114 0.000 1.218 130 F CB -0.414 38.510 39.000 -0.126 0.000 0.984 130 F HN 0.008 nan 8.300 nan 0.000 0.472 131 L N 0.032 121.156 121.223 -0.164 0.000 2.127 131 L HA -0.227 4.115 4.340 0.004 0.000 0.211 131 L C 2.339 179.040 176.870 -0.281 0.000 1.089 131 L CA 1.622 56.298 54.840 -0.274 0.000 0.757 131 L CB -0.880 41.106 42.059 -0.122 0.000 0.899 131 L HN 0.256 nan 8.230 nan 0.000 0.434 132 E N 0.219 120.300 120.200 -0.198 0.000 2.001 132 E HA -0.210 4.142 4.350 0.004 0.000 0.195 132 E C 1.820 178.295 176.600 -0.208 0.000 1.002 132 E CA 1.431 57.730 56.400 -0.167 0.000 0.819 132 E CB -0.142 29.491 29.700 -0.111 0.000 0.769 132 E HN 0.466 nan 8.360 nan 0.000 0.454 133 D N 0.597 120.870 120.400 -0.212 0.000 2.190 133 D HA -0.141 4.501 4.640 0.004 0.000 0.200 133 D C 2.097 178.262 176.300 -0.225 0.000 0.992 133 D CA 0.733 54.617 54.000 -0.193 0.000 0.854 133 D CB -0.253 40.451 40.800 -0.159 0.000 0.936 133 D HN 0.020 nan 8.370 nan 0.000 0.462 134 V N 1.172 120.847 119.914 -0.399 0.000 2.261 134 V HA -0.245 3.878 4.120 0.004 0.000 0.246 134 V C 2.681 178.635 176.094 -0.232 0.000 1.047 134 V CA 2.717 64.783 62.300 -0.389 0.000 1.015 134 V CB -0.606 30.845 31.823 -0.621 0.000 0.642 134 V HN 0.355 nan 8.190 nan 0.000 0.446 135 K N -0.326 119.925 120.400 -0.249 0.000 2.426 135 K HA 0.184 4.506 4.320 0.004 0.000 0.193 135 K C 1.901 178.364 176.600 -0.228 0.000 1.028 135 K CA 1.260 57.434 56.287 -0.189 0.000 1.047 135 K CB -0.539 31.857 32.500 -0.174 0.000 0.821 135 K HN 0.623 nan 8.250 nan 0.000 0.513 136 K N 0.433 120.666 120.400 -0.279 0.000 2.214 136 K HA 0.417 4.740 4.320 0.004 0.000 0.210 136 K C 2.204 178.467 176.600 -0.562 0.000 1.036 136 K CA 0.771 56.852 56.287 -0.344 0.000 0.958 136 K CB -0.514 31.866 32.500 -0.200 0.000 0.973 136 K HN 0.188 nan 8.250 nan 0.000 0.466 137 L N -0.880 120.148 121.223 -0.325 0.000 2.023 137 L HA 0.040 4.382 4.340 0.004 0.000 0.205 137 L C 2.427 179.102 176.870 -0.325 0.000 1.073 137 L CA 1.241 55.917 54.840 -0.273 0.000 0.745 137 L CB -0.135 41.869 42.059 -0.093 0.000 0.900 137 L HN 0.423 nan 8.230 nan 0.000 0.435 138 Y N -1.264 118.915 120.300 -0.202 0.000 2.466 138 Y HA 0.074 4.626 4.550 0.003 0.000 0.272 138 Y C 0.275 176.190 175.900 0.025 0.000 1.169 138 Y CA -0.668 57.406 58.100 -0.044 0.000 1.285 138 Y CB -0.773 37.647 38.460 -0.067 0.000 1.078 138 Y HN 0.207 nan 8.280 nan 0.000 0.523 139 H N -0.769 118.331 119.070 0.050 0.000 2.415 139 H HA -0.186 4.372 4.556 0.003 0.000 0.323 139 H C 0.485 175.827 175.328 0.023 0.000 1.035 139 H CA 0.690 56.747 56.048 0.014 0.000 1.098 139 H CB -1.142 28.627 29.762 0.012 0.000 1.575 139 H HN 0.168 nan 8.280 nan 0.000 0.387 140 S N -0.308 115.425 115.700 0.054 0.000 2.798 140 S HA 0.595 5.067 4.470 0.004 0.000 0.312 140 S C -0.229 174.321 174.600 -0.084 0.000 1.122 140 S CA -0.993 57.222 58.200 0.024 0.000 0.949 140 S CB 1.488 64.695 63.200 0.013 0.000 1.235 140 S HN 0.458 nan 8.310 nan 0.000 0.552 141 E N 0.225 120.349 120.200 -0.127 0.000 2.222 141 E HA 0.661 5.013 4.350 0.004 0.000 0.267 141 E C -1.351 174.838 176.600 -0.685 0.000 0.884 141 E CA -0.923 55.236 56.400 -0.401 0.000 0.764 141 E CB 1.920 31.469 29.700 -0.250 0.000 1.169 141 E HN 0.575 nan 8.360 nan 0.000 0.413 142 A N 3.007 125.264 122.820 -0.939 0.000 2.356 142 A HA 0.745 5.067 4.320 0.004 0.000 0.310 142 A C -1.413 175.518 177.584 -1.089 0.000 1.075 142 A CA -0.526 51.044 52.037 -0.779 0.000 0.746 142 A CB 0.432 19.189 19.000 -0.405 0.000 1.221 142 A HN 0.474 nan 8.150 nan 0.000 0.443 143 F N -0.066 119.635 119.950 -0.416 0.000 2.593 143 F HA 0.740 5.269 4.527 0.004 0.000 0.320 143 F C 0.627 176.313 175.800 -0.190 0.000 1.060 143 F CA -0.537 57.240 58.000 -0.372 0.000 0.940 143 F CB 2.558 41.158 39.000 -0.667 0.000 1.268 143 F HN 0.458 nan 8.300 nan 0.000 0.475 144 T N 2.052 116.661 114.554 0.092 0.000 2.829 144 T HA 0.776 5.128 4.350 0.004 0.000 0.280 144 T C -1.286 173.435 174.700 0.035 0.000 0.999 144 T CA -0.433 61.700 62.100 0.055 0.000 0.983 144 T CB 0.850 69.731 68.868 0.022 0.000 0.968 144 T HN 0.740 nan 8.240 nan 0.000 0.446 145 V N 2.427 122.304 119.914 -0.061 0.000 3.188 145 V HA 0.695 4.817 4.120 0.004 0.000 0.305 145 V C -0.725 175.209 176.094 -0.267 0.000 1.232 145 V CA -1.414 60.770 62.300 -0.194 0.000 1.043 145 V CB 1.988 33.608 31.823 -0.339 0.000 1.068 145 V HN 0.818 nan 8.190 nan 0.000 0.439 146 N N 0.945 119.523 118.700 -0.204 0.000 2.521 146 N HA 0.397 5.140 4.740 0.004 0.000 0.236 146 N C -0.108 175.336 175.510 -0.110 0.000 1.067 146 N CA -0.584 52.405 53.050 -0.101 0.000 0.939 146 N CB 0.162 38.627 38.487 -0.037 0.000 1.201 146 N HN 0.655 nan 8.380 nan 0.000 0.511 147 F N 1.324 121.310 119.950 0.059 0.000 2.699 147 F HA 0.210 4.740 4.527 0.004 0.000 0.298 147 F C 2.227 178.050 175.800 0.037 0.000 1.154 147 F CA 0.374 58.406 58.000 0.053 0.000 1.457 147 F CB -0.269 38.772 39.000 0.068 0.000 1.106 147 F HN 0.636 nan 8.300 nan 0.000 0.585 148 G N -1.165 107.737 108.800 0.170 0.000 2.462 148 G HA2 -0.231 3.731 3.960 0.004 0.000 0.220 148 G HA3 -0.231 3.731 3.960 0.004 0.000 0.220 148 G C 0.507 175.458 174.900 0.086 0.000 1.121 148 G CA 0.752 45.918 45.100 0.110 0.000 0.758 148 G HN 0.211 nan 8.290 nan 0.000 0.559 149 D N -0.081 120.362 120.400 0.072 0.000 2.479 149 D HA 0.279 4.921 4.640 0.004 0.000 0.247 149 D C 1.592 177.932 176.300 0.066 0.000 1.119 149 D CA -0.201 53.829 54.000 0.049 0.000 0.922 149 D CB 0.686 41.498 40.800 0.019 0.000 1.014 149 D HN 0.028 nan 8.370 nan 0.000 0.510 150 T N 1.571 116.180 114.554 0.091 0.000 2.684 150 T HA -0.166 4.187 4.350 0.004 0.000 0.267 150 T C 1.525 176.266 174.700 0.067 0.000 1.036 150 T CA 0.835 63.002 62.100 0.112 0.000 1.148 150 T CB 0.196 69.119 68.868 0.092 0.000 0.863 150 T HN 0.324 nan 8.240 nan 0.000 0.436 151 E N 0.797 121.019 120.200 0.037 0.000 2.110 151 E HA -0.113 4.240 4.350 0.004 0.000 0.193 151 E C 2.304 178.904 176.600 0.001 0.000 0.988 151 E CA 1.045 57.455 56.400 0.016 0.000 0.804 151 E CB -0.257 29.449 29.700 0.010 0.000 0.745 151 E HN 0.503 nan 8.360 nan 0.000 0.458 152 E N 0.762 120.961 120.200 -0.002 0.000 2.152 152 E HA -0.012 4.340 4.350 0.004 0.000 0.192 152 E C 1.803 178.375 176.600 -0.046 0.000 0.983 152 E CA 1.112 57.499 56.400 -0.022 0.000 0.818 152 E CB -0.187 29.501 29.700 -0.020 0.000 0.758 152 E HN 0.153 nan 8.360 nan 0.000 0.467 153 A N 1.599 124.391 122.820 -0.046 0.000 1.877 153 A HA -0.212 4.110 4.320 0.004 0.000 0.216 153 A C 2.073 179.593 177.584 -0.105 0.000 1.186 153 A CA 2.136 54.106 52.037 -0.111 0.000 0.620 153 A CB -0.648 18.296 19.000 -0.093 0.000 0.822 153 A HN 0.374 nan 8.150 nan 0.000 0.443 154 K N -0.165 120.211 120.400 -0.039 0.000 2.432 154 K HA -0.003 4.319 4.320 0.004 0.000 0.196 154 K C 1.764 178.316 176.600 -0.081 0.000 1.038 154 K CA 1.371 57.619 56.287 -0.066 0.000 0.986 154 K CB -0.093 32.398 32.500 -0.015 0.000 0.782 154 K HN 0.415 nan 8.250 nan 0.000 0.485 155 K N 1.320 121.682 120.400 -0.064 0.000 2.062 155 K HA -0.111 4.212 4.320 0.004 0.000 0.205 155 K C 2.043 178.603 176.600 -0.067 0.000 1.051 155 K CA 1.164 57.419 56.287 -0.054 0.000 0.941 155 K CB 0.089 32.566 32.500 -0.039 0.000 0.719 155 K HN 0.260 nan 8.250 nan 0.000 0.440 156 Q N 0.542 120.292 119.800 -0.084 0.000 2.020 156 Q HA -0.150 4.192 4.340 0.004 0.000 0.202 156 Q C 2.204 178.147 176.000 -0.095 0.000 0.982 156 Q CA 1.838 57.600 55.803 -0.069 0.000 0.838 156 Q CB -0.175 28.528 28.738 -0.059 0.000 0.899 156 Q HN 0.337 nan 8.270 nan 0.000 0.423 157 I N 1.370 121.755 120.570 -0.308 0.000 2.118 157 I HA -0.336 3.836 4.170 0.004 0.000 0.241 157 I C 1.858 177.915 176.117 -0.100 0.000 1.070 157 I CA 1.064 62.043 61.300 -0.535 0.000 1.327 157 I CB -0.395 37.170 38.000 -0.725 0.000 1.034 157 I HN 0.253 nan 8.210 nan 0.000 0.405 158 N N 0.641 119.288 118.700 -0.088 0.000 2.166 158 N HA -0.172 4.570 4.740 0.004 0.000 0.186 158 N C 1.409 176.895 175.510 -0.041 0.000 1.019 158 N CA 1.288 54.311 53.050 -0.044 0.000 0.856 158 N CB -0.478 37.979 38.487 -0.050 0.000 0.993 158 N HN 0.367 nan 8.380 nan 0.000 0.426 159 D N -0.180 120.203 120.400 -0.029 0.000 2.178 159 D HA -0.143 4.499 4.640 0.004 0.000 0.202 159 D C 1.786 178.075 176.300 -0.018 0.000 0.974 159 D CA 0.505 54.485 54.000 -0.033 0.000 0.841 159 D CB -0.280 40.505 40.800 -0.024 0.000 0.953 159 D HN 0.349 nan 8.370 nan 0.000 0.478 160 Y N 1.666 121.923 120.300 -0.073 0.000 2.145 160 Y HA -0.221 4.331 4.550 0.003 0.000 0.286 160 Y C 2.077 177.936 175.900 -0.069 0.000 1.145 160 Y CA 1.194 59.270 58.100 -0.041 0.000 1.148 160 Y CB -0.422 38.092 38.460 0.090 0.000 0.981 160 Y HN -0.207 nan 8.280 nan 0.000 0.507 161 V N 0.813 120.564 119.914 -0.272 0.000 2.270 161 V HA -0.265 3.857 4.120 0.004 0.000 0.245 161 V C 2.392 178.178 176.094 -0.513 0.000 1.043 161 V CA 2.202 64.174 62.300 -0.547 0.000 1.014 161 V CB -0.791 30.894 31.823 -0.229 0.000 0.645 161 V HN 0.456 nan 8.190 nan 0.000 0.447 162 E N 0.312 120.341 120.200 -0.285 0.000 2.049 162 E HA -0.314 4.038 4.350 0.004 0.000 0.198 162 E C 2.358 178.814 176.600 -0.240 0.000 1.007 162 E CA 1.867 58.129 56.400 -0.231 0.000 0.809 162 E CB -0.138 29.475 29.700 -0.146 0.000 0.749 162 E HN 0.490 nan 8.360 nan 0.000 0.450 163 K N -0.583 119.689 120.400 -0.214 0.000 2.097 163 K HA -0.121 4.202 4.320 0.004 0.000 0.206 163 K C 2.049 178.521 176.600 -0.212 0.000 1.049 163 K CA 1.252 57.437 56.287 -0.170 0.000 0.933 163 K CB -0.252 32.179 32.500 -0.114 0.000 0.717 163 K HN 0.228 nan 8.250 nan 0.000 0.442 164 G N -0.121 108.457 108.800 -0.370 0.000 2.422 164 G HA2 -0.196 3.766 3.960 0.004 0.000 0.218 164 G HA3 -0.196 3.766 3.960 0.004 0.000 0.218 164 G C 1.210 175.963 174.900 -0.244 0.000 1.140 164 G CA 1.312 46.200 45.100 -0.354 0.000 0.775 164 G HN 0.492 nan 8.290 nan 0.000 0.545 165 T N -2.546 111.804 114.554 -0.340 0.000 3.214 165 T HA 0.289 4.642 4.350 0.004 0.000 0.264 165 T C 0.859 175.425 174.700 -0.223 0.000 1.012 165 T CA 0.042 62.006 62.100 -0.226 0.000 0.901 165 T CB 0.294 68.987 68.868 -0.292 0.000 1.070 165 T HN 0.167 nan 8.240 nan 0.000 0.561 166 Q N 0.330 120.032 119.800 -0.165 0.000 2.461 166 Q HA -0.246 4.096 4.340 0.004 0.000 0.264 166 Q C 1.240 177.143 176.000 -0.161 0.000 1.085 166 Q CA 1.254 56.977 55.803 -0.134 0.000 1.006 166 Q CB -2.195 26.481 28.738 -0.102 0.000 1.437 166 Q HN 1.324 nan 8.270 nan 0.000 0.514 167 G N -0.545 108.143 108.800 -0.187 0.000 2.157 167 G HA2 -0.372 3.590 3.960 0.004 0.000 0.248 167 G HA3 -0.372 3.590 3.960 0.004 0.000 0.248 167 G C 0.655 175.431 174.900 -0.207 0.000 0.979 167 G CA 0.942 45.940 45.100 -0.171 0.000 0.650 167 G HN 0.344 nan 8.290 nan 0.000 0.529 168 K N 0.371 120.591 120.400 -0.300 0.000 2.062 168 K HA 0.262 4.584 4.320 0.004 0.000 0.205 168 K C 1.070 177.521 176.600 -0.248 0.000 1.051 168 K CA 0.991 57.050 56.287 -0.379 0.000 0.941 168 K CB -0.067 31.950 32.500 -0.806 0.000 0.719 168 K HN 0.502 nan 8.250 nan 0.000 0.440 169 I N 2.557 122.996 120.570 -0.219 0.000 2.328 169 I HA 0.198 4.371 4.170 0.004 0.000 0.287 169 I C -0.703 175.335 176.117 -0.132 0.000 1.012 169 I CA -1.151 60.068 61.300 -0.135 0.000 1.195 169 I CB 1.571 39.510 38.000 -0.102 0.000 1.350 169 I HN -0.136 nan 8.210 nan 0.000 0.464 170 V N 1.376 121.234 119.914 -0.093 0.000 2.864 170 V HA 0.553 4.675 4.120 0.004 0.000 0.314 170 V C -0.033 176.028 176.094 -0.054 0.000 1.073 170 V CA -0.745 61.507 62.300 -0.081 0.000 0.956 170 V CB 1.627 33.404 31.823 -0.075 0.000 1.023 170 V HN 0.836 nan 8.190 nan 0.000 0.435 171 D N 0.758 121.128 120.400 -0.050 0.000 2.740 171 D HA -0.208 4.434 4.640 0.004 0.000 0.231 171 D C 0.435 176.721 176.300 -0.023 0.000 1.194 171 D CA 1.102 55.081 54.000 -0.035 0.000 0.673 171 D CB -0.421 40.361 40.800 -0.031 0.000 0.995 171 D HN 0.841 nan 8.370 nan 0.000 0.411 172 L N 0.656 121.868 121.223 -0.017 0.000 1.961 172 L HA 0.050 4.392 4.340 0.004 0.000 0.210 172 L C 0.725 177.604 176.870 0.014 0.000 1.072 172 L CA 1.451 56.296 54.840 0.008 0.000 0.749 172 L CB -0.157 41.923 42.059 0.035 0.000 0.889 172 L HN 0.156 nan 8.230 nan 0.000 0.432 173 V N 1.955 121.875 119.914 0.011 0.000 2.470 173 V HA 0.080 4.203 4.120 0.004 0.000 0.276 173 V C 1.201 177.295 176.094 -0.000 0.000 1.040 173 V CA -0.253 62.053 62.300 0.011 0.000 1.008 173 V CB 0.677 32.501 31.823 0.003 0.000 0.990 173 V HN 0.329 nan 8.190 nan 0.000 0.477 174 K N 2.995 123.397 120.400 0.002 0.000 2.323 174 K HA 0.298 4.620 4.320 0.004 0.000 0.197 174 K C 0.730 177.330 176.600 0.000 0.000 1.043 174 K CA 0.937 57.222 56.287 -0.003 0.000 0.997 174 K CB 0.560 33.057 32.500 -0.005 0.000 0.807 174 K HN 0.907 nan 8.250 nan 0.000 0.497 175 E N 0.221 120.423 120.200 0.005 0.000 2.416 175 E HA 0.678 5.030 4.350 0.004 0.000 0.280 175 E C -1.536 175.072 176.600 0.012 0.000 1.055 175 E CA -0.715 55.690 56.400 0.007 0.000 0.825 175 E CB 1.257 30.959 29.700 0.003 0.000 1.312 175 E HN 0.039 nan 8.360 nan 0.000 0.452 176 L N 1.754 122.987 121.223 0.016 0.000 2.505 176 L HA 0.461 4.804 4.340 0.004 0.000 0.266 176 L C -1.095 175.778 176.870 0.006 0.000 0.954 176 L CA -1.276 53.572 54.840 0.014 0.000 0.852 176 L CB 2.303 44.392 42.059 0.050 0.000 1.282 176 L HN 0.927 nan 8.230 nan 0.000 0.403 177 D N 1.715 122.107 120.400 -0.013 0.000 2.382 177 D HA 0.138 4.780 4.640 0.004 0.000 0.240 177 D C 0.003 176.297 176.300 -0.010 0.000 1.146 177 D CA -0.550 53.443 54.000 -0.011 0.000 0.897 177 D CB 0.830 41.619 40.800 -0.018 0.000 1.197 177 D HN 0.160 nan 8.370 nan 0.000 0.432 178 R N 1.777 122.278 120.500 0.002 0.000 2.408 178 R HA 0.169 4.511 4.340 0.004 0.000 0.308 178 R C -0.687 175.615 176.300 0.004 0.000 1.210 178 R CA -0.055 56.052 56.100 0.013 0.000 1.115 178 R CB -0.455 29.860 30.300 0.025 0.000 1.127 178 R HN 0.830 nan 8.270 nan 0.000 0.523 179 D N -1.041 119.350 120.400 -0.015 0.000 4.276 179 D HA -0.096 4.547 4.640 0.004 0.000 0.222 179 D C -0.492 175.760 176.300 -0.080 0.000 0.458 179 D CA -0.298 53.689 54.000 -0.021 0.000 0.660 179 D CB -0.819 39.975 40.800 -0.011 0.000 1.643 179 D HN 0.057 nan 8.370 nan 0.000 0.106 180 T N 1.275 115.738 114.554 -0.151 0.000 2.867 180 T HA 0.380 4.732 4.350 0.004 0.000 0.297 180 T C 1.524 175.859 174.700 -0.608 0.000 0.989 180 T CA 0.649 62.538 62.100 -0.352 0.000 1.159 180 T CB 1.749 70.351 68.868 -0.444 0.000 0.928 180 T HN 0.323 nan 8.240 nan 0.000 0.538 181 V N 0.734 120.368 119.914 -0.467 0.000 3.398 181 V HA 0.564 4.687 4.120 0.004 0.000 0.298 181 V C -0.307 175.758 176.094 -0.047 0.000 1.496 181 V CA -0.344 61.792 62.300 -0.273 0.000 1.044 181 V CB -0.019 31.799 31.823 -0.009 0.000 0.880 181 V HN 0.623 nan 8.190 nan 0.000 0.443 182 F N 1.578 121.333 119.950 -0.325 0.000 2.651 182 F HA 0.867 5.396 4.527 0.004 0.000 0.329 182 F C -0.741 175.062 175.800 0.005 0.000 1.186 182 F CA -1.016 56.974 58.000 -0.016 0.000 1.046 182 F CB 1.349 40.347 39.000 -0.003 0.000 1.296 182 F HN 0.212 nan 8.300 nan 0.000 0.497 183 A N 6.176 129.183 122.820 0.313 0.000 2.435 183 A HA 0.851 5.174 4.320 0.004 0.000 0.304 183 A C -2.263 175.413 177.584 0.154 0.000 1.064 183 A CA -0.764 51.342 52.037 0.115 0.000 0.727 183 A CB 1.979 21.126 19.000 0.244 0.000 1.284 183 A HN 0.979 nan 8.150 nan 0.000 0.415 184 L N 2.320 123.578 121.223 0.058 0.000 2.385 184 L HA 0.807 5.150 4.340 0.004 0.000 0.273 184 L C -1.685 175.336 176.870 0.252 0.000 0.990 184 L CA -0.662 54.258 54.840 0.134 0.000 0.821 184 L CB 1.892 43.901 42.059 -0.083 0.000 1.279 184 L HN 0.487 nan 8.230 nan 0.000 0.412 185 V N 4.771 124.909 119.914 0.373 0.000 2.588 185 V HA 0.527 4.649 4.120 0.004 0.000 0.304 185 V C -0.746 175.634 176.094 0.478 0.000 1.042 185 V CA -0.656 61.897 62.300 0.421 0.000 0.877 185 V CB 1.938 34.046 31.823 0.475 0.000 0.996 185 V HN 0.796 nan 8.190 nan 0.000 0.425 186 N N 3.886 122.864 118.700 0.463 0.000 2.410 186 N HA 0.462 5.205 4.740 0.004 0.000 0.287 186 N C -1.729 174.074 175.510 0.488 0.000 1.044 186 N CA -0.234 53.086 53.050 0.449 0.000 0.881 186 N CB 2.349 41.113 38.487 0.462 0.000 1.405 186 N HN 0.707 nan 8.380 nan 0.000 0.490 187 Y N 2.326 122.841 120.300 0.359 0.000 2.576 187 Y HA 0.811 5.364 4.550 0.005 0.000 0.346 187 Y C -1.212 174.904 175.900 0.360 0.000 1.018 187 Y CA -1.141 57.120 58.100 0.268 0.000 1.050 187 Y CB 1.498 40.078 38.460 0.200 0.000 1.280 187 Y HN 0.357 nan 8.280 nan 0.000 0.474 188 I N 3.316 124.209 120.570 0.538 0.000 2.743 188 I HA 0.514 4.686 4.170 0.004 0.000 0.292 188 I C -2.419 174.112 176.117 0.690 0.000 1.343 188 I CA -0.816 60.840 61.300 0.594 0.000 1.038 188 I CB 1.849 40.164 38.000 0.525 0.000 1.311 188 I HN 0.757 nan 8.210 nan 0.000 0.426 189 F N 8.673 128.925 119.950 0.504 0.000 2.539 189 F HA 0.644 5.174 4.527 0.004 0.000 0.318 189 F C -2.156 173.894 175.800 0.416 0.000 1.135 189 F CA -0.834 57.395 58.000 0.381 0.000 0.915 189 F CB 1.573 40.726 39.000 0.255 0.000 1.176 189 F HN 0.320 nan 8.300 nan 0.000 0.440 190 F N 6.886 126.497 119.950 -0.565 0.000 2.518 190 F HA 0.526 5.057 4.527 0.006 0.000 0.323 190 F C -0.806 174.495 175.800 -0.831 0.000 1.129 190 F CA -0.698 56.985 58.000 -0.528 0.000 0.920 190 F CB 1.568 40.435 39.000 -0.221 0.000 1.160 190 F HN 0.566 nan 8.300 nan 0.000 0.440 191 K N 4.570 124.126 120.400 -1.406 0.000 3.350 191 K HA 0.362 4.685 4.320 0.004 0.000 0.167 191 K C -0.135 175.802 176.600 -1.105 0.000 1.058 191 K CA -0.315 55.319 56.287 -1.087 0.000 0.783 191 K CB 0.321 32.430 32.500 -0.652 0.000 0.872 191 K HN 0.858 nan 8.250 nan 0.000 0.561 192 G N 1.327 108.990 108.800 -1.894 0.000 2.572 192 G HA2 0.168 4.131 3.960 0.004 0.000 0.261 192 G HA3 0.168 4.131 3.960 0.004 0.000 0.261 192 G C -0.706 173.829 174.900 -0.608 0.000 1.197 192 G CA -0.380 44.020 45.100 -1.167 0.000 0.870 192 G HN 0.265 nan 8.290 nan 0.000 0.548 193 K N -0.201 120.044 120.400 -0.259 0.000 2.130 193 K HA 0.225 4.547 4.320 0.004 0.000 0.268 193 K C -0.634 176.011 176.600 0.076 0.000 0.983 193 K CA -0.434 55.782 56.287 -0.118 0.000 0.893 193 K CB 1.591 34.076 32.500 -0.025 0.000 1.066 193 K HN 0.574 nan 8.250 nan 0.000 0.450 194 W N 1.274 122.710 121.300 0.227 0.000 2.150 194 W HA 0.028 4.689 4.660 0.003 0.000 0.341 194 W C 1.543 178.112 176.519 0.084 0.000 1.276 194 W CA -0.124 57.305 57.345 0.140 0.000 1.238 194 W CB 0.453 29.961 29.460 0.079 0.000 1.128 194 W HN 0.746 nan 8.180 nan 0.000 0.581 195 E N 0.688 121.096 120.200 0.347 0.000 2.107 195 E HA -0.071 4.282 4.350 0.004 0.000 0.191 195 E C 0.253 176.920 176.600 0.112 0.000 0.982 195 E CA 0.889 57.399 56.400 0.183 0.000 0.809 195 E CB 0.207 29.989 29.700 0.136 0.000 0.756 195 E HN 0.283 nan 8.360 nan 0.000 0.459 196 R N 1.651 122.196 120.500 0.075 0.000 2.371 196 R HA 0.299 4.641 4.340 0.004 0.000 0.312 196 R C -2.431 173.818 176.300 -0.084 0.000 0.980 196 R CA -1.862 54.206 56.100 -0.055 0.000 0.867 196 R CB 1.538 31.731 30.300 -0.179 0.000 1.163 196 R HN 0.114 nan 8.270 nan 0.000 0.492 197 P HA 0.085 nan 4.420 nan 0.000 0.272 197 P C -0.743 176.502 177.300 -0.091 0.000 1.240 197 P CA -0.077 63.066 63.100 0.070 0.000 0.791 197 P CB 0.684 32.455 31.700 0.117 0.000 0.978 198 F N -0.593 119.394 119.950 0.061 0.000 2.440 198 F HA 0.288 4.817 4.527 0.003 0.000 0.328 198 F C 1.158 176.965 175.800 0.010 0.000 1.070 198 F CA -0.445 57.557 58.000 0.003 0.000 1.011 198 F CB 1.121 40.118 39.000 -0.004 0.000 1.226 198 F HN 0.222 nan 8.300 nan 0.000 0.491 199 E N 1.051 121.373 120.200 0.204 0.000 2.130 199 E HA 0.204 4.556 4.350 0.004 0.000 0.284 199 E C 0.473 177.126 176.600 0.088 0.000 1.018 199 E CA -0.298 56.164 56.400 0.104 0.000 0.817 199 E CB 1.621 31.354 29.700 0.055 0.000 1.078 199 E HN 0.422 nan 8.360 nan 0.000 0.396 200 V N 4.345 124.300 119.914 0.068 0.000 2.392 200 V HA -0.288 3.835 4.120 0.004 0.000 0.249 200 V C 2.386 178.491 176.094 0.018 0.000 1.059 200 V CA 1.817 64.140 62.300 0.038 0.000 1.051 200 V CB -0.544 31.298 31.823 0.032 0.000 0.658 200 V HN 0.681 nan 8.190 nan 0.000 0.455 201 K N 0.312 120.723 120.400 0.019 0.000 2.280 201 K HA -0.217 4.105 4.320 0.004 0.000 0.202 201 K C 1.171 177.772 176.600 0.002 0.000 1.047 201 K CA 1.895 58.187 56.287 0.009 0.000 0.942 201 K CB -0.411 32.094 32.500 0.009 0.000 0.739 201 K HN 0.439 nan 8.250 nan 0.000 0.457 202 D N 0.942 121.344 120.400 0.004 0.000 2.354 202 D HA 0.015 4.658 4.640 0.004 0.000 0.209 202 D C -0.135 176.142 176.300 -0.037 0.000 1.015 202 D CA 0.309 54.301 54.000 -0.012 0.000 0.867 202 D CB 0.288 41.087 40.800 -0.001 0.000 0.933 202 D HN 0.129 nan 8.370 nan 0.000 0.520 203 T N 2.066 116.599 114.554 -0.034 0.000 2.870 203 T HA 0.270 4.622 4.350 0.004 0.000 0.300 203 T C 0.340 175.015 174.700 -0.042 0.000 0.989 203 T CA -0.031 62.032 62.100 -0.061 0.000 1.139 203 T CB 0.885 69.716 68.868 -0.061 0.000 0.920 203 T HN 0.212 nan 8.240 nan 0.000 0.537 204 E N 1.450 121.625 120.200 -0.042 0.000 2.407 204 E HA 0.326 4.678 4.350 0.004 0.000 0.279 204 E C -1.373 175.225 176.600 -0.002 0.000 1.012 204 E CA -1.174 55.216 56.400 -0.017 0.000 0.800 204 E CB 1.098 30.793 29.700 -0.009 0.000 1.276 204 E HN 0.274 nan 8.360 nan 0.000 0.452 205 E N 1.254 121.460 120.200 0.010 0.000 2.415 205 E HA 0.076 4.428 4.350 0.004 0.000 0.263 205 E C -0.587 176.040 176.600 0.045 0.000 0.995 205 E CA 0.754 57.169 56.400 0.026 0.000 0.915 205 E CB 0.820 30.535 29.700 0.024 0.000 0.951 205 E HN 0.377 nan 8.360 nan 0.000 0.449 206 E N 1.475 121.716 120.200 0.067 0.000 2.429 206 E HA 0.197 4.549 4.350 0.004 0.000 0.276 206 E C -1.187 175.487 176.600 0.123 0.000 0.953 206 E CA -0.814 55.638 56.400 0.088 0.000 0.787 206 E CB 1.628 31.386 29.700 0.096 0.000 1.307 206 E HN 0.316 nan 8.360 nan 0.000 0.458 207 D N 1.081 121.562 120.400 0.135 0.000 2.350 207 D HA 0.172 4.814 4.640 0.004 0.000 0.249 207 D C -1.009 175.444 176.300 0.255 0.000 1.119 207 D CA 0.406 54.527 54.000 0.202 0.000 0.886 207 D CB 0.603 41.532 40.800 0.215 0.000 1.195 207 D HN 0.181 nan 8.370 nan 0.000 0.437 208 F N 2.246 122.295 119.950 0.166 0.000 2.460 208 F HA 0.182 4.711 4.527 0.003 0.000 0.341 208 F C 0.043 175.999 175.800 0.260 0.000 1.130 208 F CA -0.727 57.358 58.000 0.142 0.000 0.962 208 F CB 0.751 39.816 39.000 0.108 0.000 1.171 208 F HN 0.282 nan 8.300 nan 0.000 0.436 209 H N 6.138 125.080 119.070 -0.213 0.000 3.089 209 H HA 0.199 4.757 4.556 0.004 0.000 0.262 209 H C 1.091 176.427 175.328 0.013 0.000 1.160 209 H CA -0.379 55.619 56.048 -0.083 0.000 1.482 209 H CB 0.970 30.651 29.762 -0.134 0.000 1.511 209 H HN 0.650 nan 8.280 nan 0.000 0.483 210 V N -0.289 119.790 119.914 0.274 0.000 3.235 210 V HA 0.046 4.169 4.120 0.004 0.000 0.259 210 V C 0.461 176.646 176.094 0.153 0.000 1.133 210 V CA 0.684 63.139 62.300 0.258 0.000 1.128 210 V CB 0.116 32.078 31.823 0.233 0.000 0.757 210 V HN 0.597 nan 8.190 nan 0.000 0.469 211 D N -0.888 119.575 120.400 0.106 0.000 2.579 211 D HA 0.277 4.920 4.640 0.004 0.000 0.257 211 D C 0.340 176.660 176.300 0.033 0.000 1.176 211 D CA -0.618 53.420 54.000 0.064 0.000 0.914 211 D CB 1.453 42.280 40.800 0.045 0.000 1.431 211 D HN -0.133 nan 8.370 nan 0.000 0.454 212 Q N -0.159 119.655 119.800 0.024 0.000 2.364 212 Q HA -0.031 4.312 4.340 0.004 0.000 0.209 212 Q C 1.449 177.431 176.000 -0.031 0.000 0.977 212 Q CA 1.203 57.011 55.803 0.007 0.000 0.885 212 Q CB 0.387 29.133 28.738 0.014 0.000 0.941 212 Q HN 0.413 nan 8.270 nan 0.000 0.464 213 V N -5.217 114.675 119.914 -0.037 0.000 3.440 213 V HA 0.273 4.395 4.120 0.004 0.000 0.301 213 V C 0.270 176.326 176.094 -0.065 0.000 1.555 213 V CA -0.374 61.890 62.300 -0.059 0.000 1.095 213 V CB 0.842 32.646 31.823 -0.032 0.000 0.936 213 V HN -0.099 nan 8.190 nan 0.000 0.452 214 T N 2.519 117.043 114.554 -0.050 0.000 2.885 214 T HA 0.748 5.100 4.350 0.004 0.000 0.285 214 T C -0.005 174.676 174.700 -0.032 0.000 1.019 214 T CA 0.166 62.251 62.100 -0.026 0.000 1.010 214 T CB 2.044 70.922 68.868 0.017 0.000 1.022 214 T HN 0.676 nan 8.240 nan 0.000 0.466 215 T N -1.224 113.325 114.554 -0.008 0.000 2.896 215 T HA 0.819 5.171 4.350 0.004 0.000 0.297 215 T C -1.091 173.673 174.700 0.106 0.000 1.108 215 T CA -0.769 61.362 62.100 0.052 0.000 1.004 215 T CB 1.551 70.412 68.868 -0.012 0.000 1.159 215 T HN 0.431 nan 8.240 nan 0.000 0.499 216 V N 1.599 121.621 119.914 0.180 0.000 2.851 216 V HA 0.468 4.590 4.120 0.004 0.000 0.307 216 V C -0.724 175.472 176.094 0.170 0.000 1.129 216 V CA -1.174 61.216 62.300 0.150 0.000 0.932 216 V CB 2.458 34.364 31.823 0.139 0.000 1.024 216 V HN 0.913 nan 8.190 nan 0.000 0.426 217 K N 3.389 123.854 120.400 0.108 0.000 2.298 217 K HA 0.641 4.963 4.320 0.004 0.000 0.280 217 K C -0.486 176.159 176.600 0.074 0.000 1.032 217 K CA -0.130 56.214 56.287 0.095 0.000 0.958 217 K CB 1.672 34.208 32.500 0.060 0.000 0.978 217 K HN 0.680 nan 8.250 nan 0.000 0.472 218 V N -0.991 118.972 119.914 0.081 0.000 3.087 218 V HA 0.474 4.596 4.120 0.004 0.000 0.306 218 V C -2.816 173.298 176.094 0.033 0.000 1.187 218 V CA -2.582 59.742 62.300 0.039 0.000 0.999 218 V CB 2.088 33.926 31.823 0.024 0.000 1.049 218 V HN 0.557 nan 8.190 nan 0.000 0.431 219 P HA 0.313 nan 4.420 nan 0.000 0.271 219 P C -0.951 176.331 177.300 -0.031 0.000 1.233 219 P CA 0.131 63.220 63.100 -0.017 0.000 0.764 219 P CB 1.027 32.707 31.700 -0.033 0.000 0.825 220 M N 5.126 124.705 119.600 -0.036 0.000 2.114 220 M HA 0.352 4.834 4.480 0.004 0.000 0.332 220 M C -0.316 175.886 176.300 -0.163 0.000 1.014 220 M CA -0.669 54.590 55.300 -0.068 0.000 0.956 220 M CB 0.881 33.488 32.600 0.011 0.000 1.551 220 M HN 0.239 nan 8.290 nan 0.000 0.427 221 M N 5.101 124.522 119.600 -0.298 0.000 2.250 221 M HA 0.414 4.896 4.480 0.004 0.000 0.344 221 M C -0.326 175.728 176.300 -0.411 0.000 1.150 221 M CA 0.056 55.093 55.300 -0.439 0.000 1.147 221 M CB 0.749 32.802 32.600 -0.911 0.000 1.498 221 M HN 0.512 nan 8.290 nan 0.000 0.461 222 K N 1.805 122.075 120.400 -0.217 0.000 2.527 222 K HA 0.827 5.150 4.320 0.004 0.000 0.260 222 K C -1.394 175.272 176.600 0.111 0.000 0.937 222 K CA -1.108 55.073 56.287 -0.177 0.000 0.826 222 K CB 2.917 35.112 32.500 -0.508 0.000 1.359 222 K HN 0.748 nan 8.250 nan 0.000 0.434 223 R N 1.349 121.930 120.500 0.135 0.000 2.629 223 R HA 0.374 4.717 4.340 0.004 0.000 0.266 223 R C -2.071 174.329 176.300 0.165 0.000 1.051 223 R CA -0.876 55.309 56.100 0.141 0.000 0.895 223 R CB 1.609 31.971 30.300 0.104 0.000 1.246 223 R HN 0.650 nan 8.270 nan 0.000 0.459 224 L N 3.341 124.609 121.223 0.075 0.000 2.298 224 L HA 0.884 5.226 4.340 0.004 0.000 0.284 224 L C -0.650 176.196 176.870 -0.040 0.000 1.013 224 L CA 0.388 55.273 54.840 0.074 0.000 0.824 224 L CB 1.354 43.427 42.059 0.024 0.000 1.221 224 L HN 0.814 nan 8.230 nan 0.000 0.418 225 G N 4.275 113.022 108.800 -0.089 0.000 2.561 225 G HA2 0.374 4.337 3.960 0.004 0.000 0.310 225 G HA3 0.374 4.337 3.960 0.004 0.000 0.310 225 G C -1.499 173.159 174.900 -0.403 0.000 1.292 225 G CA -0.952 43.929 45.100 -0.365 0.000 0.811 225 G HN 0.271 nan 8.290 nan 0.000 0.482 226 M N 0.875 120.193 119.600 -0.470 0.000 2.084 226 M HA 0.544 5.026 4.480 0.004 0.000 0.351 226 M C -1.419 174.626 176.300 -0.425 0.000 1.240 226 M CA -0.434 54.694 55.300 -0.287 0.000 1.083 226 M CB -0.111 32.379 32.600 -0.184 0.000 1.593 226 M HN 0.276 nan 8.290 nan 0.000 0.463 227 F N 1.122 121.031 119.950 -0.069 0.000 2.546 227 F HA 0.343 4.872 4.527 0.004 0.000 0.320 227 F C 0.894 176.675 175.800 -0.032 0.000 1.076 227 F CA -0.913 57.039 58.000 -0.081 0.000 0.928 227 F CB 1.392 40.332 39.000 -0.100 0.000 1.189 227 F HN 0.528 nan 8.300 nan 0.000 0.465 228 N N 3.641 122.454 118.700 0.188 0.000 2.549 228 N HA 0.362 5.104 4.740 0.004 0.000 0.267 228 N C -1.161 174.423 175.510 0.123 0.000 1.182 228 N CA 0.066 53.191 53.050 0.124 0.000 1.019 228 N CB 0.054 38.592 38.487 0.084 0.000 1.380 228 N HN 0.590 nan 8.380 nan 0.000 0.505 229 I N 2.061 122.727 120.570 0.160 0.000 2.802 229 I HA 0.309 4.481 4.170 0.004 0.000 0.298 229 I C -1.834 174.449 176.117 0.276 0.000 1.176 229 I CA -0.534 60.876 61.300 0.182 0.000 1.025 229 I CB 1.758 39.848 38.000 0.149 0.000 1.243 229 I HN 0.477 nan 8.210 nan 0.000 0.424 230 Q N 5.952 125.935 119.800 0.306 0.000 2.578 230 Q HA 0.285 4.627 4.340 0.004 0.000 0.284 230 Q C -1.787 174.199 176.000 -0.024 0.000 0.960 230 Q CA -0.827 55.105 55.803 0.216 0.000 0.809 230 Q CB 1.626 30.454 28.738 0.150 0.000 1.462 230 Q HN 0.741 nan 8.270 nan 0.000 0.392 231 H N 0.893 119.634 119.070 -0.548 0.000 2.690 231 H HA 0.341 4.899 4.556 0.004 0.000 0.289 231 H C -0.931 174.208 175.328 -0.315 0.000 1.089 231 H CA -0.369 55.186 56.048 -0.822 0.000 1.299 231 H CB 0.643 29.551 29.762 -1.423 0.000 1.405 231 H HN 0.731 nan 8.280 nan 0.000 0.463 232 C N 6.479 125.690 119.300 -0.147 0.000 2.514 232 C HA 0.141 4.603 4.460 0.004 0.000 0.392 232 C C 1.840 176.903 174.990 0.122 0.000 1.294 232 C CA -0.567 58.512 59.018 0.100 0.000 1.957 232 C CB -0.314 27.599 27.740 0.287 0.000 2.541 232 C HN 0.911 nan 8.230 nan 0.000 0.569 233 K N 3.809 124.300 120.400 0.151 0.000 2.305 233 K HA -0.034 4.288 4.320 0.004 0.000 0.199 233 K C 1.917 178.593 176.600 0.126 0.000 1.047 233 K CA 1.178 57.547 56.287 0.138 0.000 0.976 233 K CB -0.120 32.421 32.500 0.069 0.000 0.765 233 K HN 0.831 nan 8.250 nan 0.000 0.474 234 K N 0.550 121.019 120.400 0.114 0.000 2.217 234 K HA 0.014 4.336 4.320 0.004 0.000 0.202 234 K C 1.804 178.493 176.600 0.148 0.000 1.051 234 K CA 0.573 56.928 56.287 0.112 0.000 0.952 234 K CB 0.196 32.727 32.500 0.051 0.000 0.736 234 K HN 0.113 nan 8.250 nan 0.000 0.453 235 L N 0.030 121.334 121.223 0.135 0.000 2.554 235 L HA 0.120 4.463 4.340 0.004 0.000 0.225 235 L C 0.253 177.231 176.870 0.180 0.000 1.104 235 L CA -0.103 54.795 54.840 0.096 0.000 0.866 235 L CB 0.299 42.423 42.059 0.109 0.000 1.047 235 L HN -0.010 nan 8.230 nan 0.000 0.468 236 S N 0.912 116.711 115.700 0.165 0.000 3.706 236 S HA -0.140 4.332 4.470 0.004 0.000 0.363 236 S C 0.156 174.761 174.600 0.008 0.000 0.999 236 S CA 0.721 59.017 58.200 0.160 0.000 1.143 236 S CB -1.393 61.909 63.200 0.169 0.000 0.902 236 S HN 0.754 nan 8.310 nan 0.000 0.476 237 S N -1.500 114.012 115.700 -0.313 0.000 2.587 237 S HA 0.700 5.172 4.470 0.004 0.000 0.269 237 S C -0.924 173.303 174.600 -0.622 0.000 1.154 237 S CA -1.230 56.754 58.200 -0.361 0.000 0.824 237 S CB 0.586 63.800 63.200 0.024 0.000 1.118 237 S HN 0.342 nan 8.310 nan 0.000 0.462 238 W N 0.932 122.001 121.300 -0.386 0.000 2.218 238 W HA 0.578 5.242 4.660 0.005 0.000 0.326 238 W C -0.416 176.015 176.519 -0.146 0.000 1.276 238 W CA -0.155 57.032 57.345 -0.262 0.000 1.210 238 W CB 1.158 30.494 29.460 -0.207 0.000 1.143 238 W HN 0.547 nan 8.180 nan 0.000 0.563 239 V N 5.462 125.417 119.914 0.068 0.000 2.443 239 V HA 0.349 4.471 4.120 0.004 0.000 0.293 239 V C -0.930 175.078 176.094 -0.143 0.000 1.021 239 V CA -0.974 61.188 62.300 -0.231 0.000 0.848 239 V CB 1.128 32.549 31.823 -0.671 0.000 0.998 239 V HN 0.320 nan 8.190 nan 0.000 0.424 240 L N 6.663 127.818 121.223 -0.114 0.000 2.346 240 L HA 0.811 5.154 4.340 0.004 0.000 0.276 240 L C -1.263 175.556 176.870 -0.085 0.000 1.006 240 L CA -0.164 54.642 54.840 -0.056 0.000 0.817 240 L CB 1.675 43.702 42.059 -0.054 0.000 1.272 240 L HN 0.515 nan 8.230 nan 0.000 0.421 241 L N 5.858 127.052 121.223 -0.049 0.000 2.362 241 L HA 0.666 5.008 4.340 0.004 0.000 0.275 241 L C -0.506 176.370 176.870 0.010 0.000 0.998 241 L CA -0.061 54.766 54.840 -0.023 0.000 0.820 241 L CB 1.885 43.943 42.059 -0.002 0.000 1.270 241 L HN 0.615 nan 8.230 nan 0.000 0.415 242 M N 2.641 122.249 119.600 0.014 0.000 2.327 242 M HA 0.457 4.940 4.480 0.004 0.000 0.298 242 M C -0.916 175.428 176.300 0.073 0.000 1.065 242 M CA -0.768 54.512 55.300 -0.033 0.000 0.916 242 M CB 2.597 35.005 32.600 -0.321 0.000 1.630 242 M HN 0.440 nan 8.290 nan 0.000 0.442 243 K N 1.838 122.301 120.400 0.105 0.000 2.205 243 K HA 0.446 4.768 4.320 0.004 0.000 0.279 243 K C -1.408 175.361 176.600 0.282 0.000 1.027 243 K CA -0.353 56.036 56.287 0.169 0.000 0.932 243 K CB 0.947 33.529 32.500 0.137 0.000 1.032 243 K HN 0.372 nan 8.250 nan 0.000 0.466 244 Y N 1.118 121.615 120.300 0.328 0.000 2.403 244 Y HA 0.139 4.691 4.550 0.003 0.000 0.323 244 Y C 0.407 176.413 175.900 0.177 0.000 1.226 244 Y CA -1.077 57.175 58.100 0.252 0.000 1.235 244 Y CB 0.753 39.350 38.460 0.227 0.000 1.248 244 Y HN 0.316 nan 8.280 nan 0.000 0.489 245 L N 2.686 124.108 121.223 0.331 0.000 2.462 245 L HA 0.323 4.665 4.340 0.004 0.000 0.272 245 L C 0.629 177.611 176.870 0.187 0.000 1.166 245 L CA 1.563 56.523 54.840 0.199 0.000 0.880 245 L CB -0.564 41.575 42.059 0.132 0.000 1.142 245 L HN 0.942 nan 8.230 nan 0.000 0.473 246 G N 4.610 113.500 108.800 0.151 0.000 2.460 246 G HA2 -0.225 3.737 3.960 0.004 0.000 0.207 246 G HA3 -0.225 3.737 3.960 0.004 0.000 0.207 246 G C -0.355 174.623 174.900 0.130 0.000 1.170 246 G CA 0.047 45.225 45.100 0.130 0.000 1.151 246 G HN 0.860 nan 8.290 nan 0.000 0.575 247 N N 0.639 119.411 118.700 0.121 0.000 2.660 247 N HA 0.697 5.440 4.740 0.004 0.000 0.316 247 N C -0.247 175.328 175.510 0.108 0.000 1.774 247 N CA 0.658 53.769 53.050 0.102 0.000 0.946 247 N CB 1.375 39.902 38.487 0.067 0.000 1.322 247 N HN 1.339 nan 8.380 nan 0.000 0.492 248 A N -0.253 122.672 122.820 0.176 0.000 2.556 248 A HA 0.885 5.208 4.320 0.004 0.000 0.294 248 A C -0.960 176.802 177.584 0.296 0.000 1.091 248 A CA -0.591 51.567 52.037 0.201 0.000 0.704 248 A CB 1.578 20.679 19.000 0.168 0.000 1.300 248 A HN 0.151 nan 8.150 nan 0.000 0.406 249 T N 0.839 115.544 114.554 0.251 0.000 2.916 249 T HA 0.673 5.026 4.350 0.004 0.000 0.298 249 T C -0.337 174.472 174.700 0.183 0.000 1.031 249 T CA 0.119 62.339 62.100 0.200 0.000 0.993 249 T CB 1.636 70.580 68.868 0.127 0.000 1.045 249 T HN 1.424 nan 8.240 nan 0.000 0.454 250 A N 3.267 126.154 122.820 0.112 0.000 2.301 250 A HA 0.858 5.180 4.320 0.004 0.000 0.312 250 A C -0.435 177.037 177.584 -0.188 0.000 1.182 250 A CA -0.684 51.359 52.037 0.009 0.000 0.826 250 A CB 0.169 19.194 19.000 0.041 0.000 1.134 250 A HN 0.850 nan 8.150 nan 0.000 0.501 251 I N 2.018 122.401 120.570 -0.312 0.000 2.410 251 I HA 0.368 4.541 4.170 0.004 0.000 0.286 251 I C -1.398 174.377 176.117 -0.570 0.000 1.009 251 I CA -0.137 60.930 61.300 -0.387 0.000 1.111 251 I CB 1.435 39.288 38.000 -0.245 0.000 1.262 251 I HN 0.513 nan 8.210 nan 0.000 0.443 252 F N 5.635 125.372 119.950 -0.354 0.000 2.436 252 F HA 0.536 5.066 4.527 0.005 0.000 0.340 252 F C -0.413 175.244 175.800 -0.238 0.000 1.113 252 F CA -0.582 57.323 58.000 -0.158 0.000 1.022 252 F CB 1.249 39.983 39.000 -0.442 0.000 1.128 252 F HN 0.180 nan 8.300 nan 0.000 0.466 253 F N 4.213 124.494 119.950 0.552 0.000 2.427 253 F HA 0.451 4.983 4.527 0.007 0.000 0.348 253 F C -0.513 175.539 175.800 0.420 0.000 1.125 253 F CA -0.874 57.347 58.000 0.368 0.000 0.989 253 F CB 1.474 40.606 39.000 0.219 0.000 1.165 253 F HN 0.193 nan 8.300 nan 0.000 0.442 254 L N 7.701 129.128 121.223 0.340 0.000 2.283 254 L HA 0.562 4.904 4.340 0.004 0.000 0.281 254 L C -2.409 174.529 176.870 0.113 0.000 1.033 254 L CA -2.498 52.382 54.840 0.066 0.000 0.848 254 L CB 0.471 42.188 42.059 -0.570 0.000 1.226 254 L HN 0.188 nan 8.230 nan 0.000 0.429 255 P HA 0.101 nan 4.420 nan 0.000 0.271 255 P C -0.837 176.526 177.300 0.106 0.000 1.218 255 P CA -0.232 62.947 63.100 0.133 0.000 0.780 255 P CB 0.903 32.698 31.700 0.159 0.000 0.901 256 D N 0.139 120.606 120.400 0.112 0.000 2.361 256 D HA 0.132 4.774 4.640 0.004 0.000 0.239 256 D C 0.841 177.192 176.300 0.085 0.000 1.200 256 D CA 0.361 54.432 54.000 0.119 0.000 0.915 256 D CB -0.013 40.873 40.800 0.142 0.000 1.170 256 D HN 0.488 nan 8.370 nan 0.000 0.444 257 E N -0.052 120.189 120.200 0.068 0.000 2.905 257 E HA 0.325 4.677 4.350 0.004 0.000 0.240 257 E C 1.237 177.866 176.600 0.049 0.000 0.990 257 E CA 0.351 56.782 56.400 0.052 0.000 0.954 257 E CB -1.101 28.623 29.700 0.041 0.000 0.908 257 E HN 0.759 nan 8.360 nan 0.000 0.532 258 G N 2.234 111.067 108.800 0.057 0.000 2.147 258 G HA2 -0.240 3.722 3.960 0.004 0.000 0.244 258 G HA3 -0.240 3.722 3.960 0.004 0.000 0.244 258 G C 0.841 175.779 174.900 0.064 0.000 1.005 258 G CA 0.498 45.631 45.100 0.054 0.000 0.713 258 G HN 0.565 nan 8.290 nan 0.000 0.515 259 K N -0.584 119.869 120.400 0.087 0.000 2.438 259 K HA 0.330 4.652 4.320 0.004 0.000 0.205 259 K C 2.037 178.732 176.600 0.158 0.000 1.033 259 K CA 0.000 56.362 56.287 0.124 0.000 1.089 259 K CB 0.327 32.901 32.500 0.123 0.000 0.857 259 K HN 0.391 nan 8.250 nan 0.000 0.522 260 L N 2.729 124.033 121.223 0.133 0.000 1.971 260 L HA -0.257 4.085 4.340 0.004 0.000 0.215 260 L C 2.195 179.141 176.870 0.127 0.000 1.072 260 L CA 2.207 57.132 54.840 0.140 0.000 0.758 260 L CB -0.579 41.564 42.059 0.141 0.000 0.889 260 L HN 0.293 nan 8.230 nan 0.000 0.433 261 Q N -2.240 117.631 119.800 0.117 0.000 2.297 261 Q HA -0.257 4.086 4.340 0.004 0.000 0.204 261 Q C 2.037 178.085 176.000 0.079 0.000 0.962 261 Q CA 1.529 57.389 55.803 0.095 0.000 0.879 261 Q CB -0.843 27.944 28.738 0.081 0.000 0.947 261 Q HN 0.755 nan 8.270 nan 0.000 0.462 262 H N 1.308 120.393 119.070 0.025 0.000 2.357 262 H HA -0.032 4.527 4.556 0.005 0.000 0.301 262 H C 1.934 177.254 175.328 -0.013 0.000 1.082 262 H CA 1.549 57.601 56.048 0.006 0.000 1.342 262 H CB -0.156 29.614 29.762 0.013 0.000 1.389 262 H HN 0.276 nan 8.280 nan 0.000 0.511 263 L N 0.401 121.591 121.223 -0.054 0.000 1.989 263 L HA -0.196 4.147 4.340 0.004 0.000 0.211 263 L C 2.060 178.807 176.870 -0.206 0.000 1.071 263 L CA 2.156 56.918 54.840 -0.129 0.000 0.749 263 L CB -0.367 41.695 42.059 0.004 0.000 0.890 263 L HN 0.483 nan 8.230 nan 0.000 0.431 264 E N -0.105 120.038 120.200 -0.095 0.000 2.118 264 E HA -0.239 4.113 4.350 0.004 0.000 0.195 264 E C 1.747 178.262 176.600 -0.140 0.000 0.992 264 E CA 1.507 57.865 56.400 -0.071 0.000 0.804 264 E CB -0.173 29.606 29.700 0.130 0.000 0.741 264 E HN 0.606 nan 8.360 nan 0.000 0.458 265 N N 0.633 119.245 118.700 -0.146 0.000 2.354 265 N HA -0.089 4.653 4.740 0.004 0.000 0.179 265 N C 1.444 176.802 175.510 -0.253 0.000 1.021 265 N CA 0.687 53.639 53.050 -0.163 0.000 0.887 265 N CB 0.042 38.463 38.487 -0.109 0.000 0.974 265 N HN 0.140 nan 8.380 nan 0.000 0.437 266 E N 0.713 120.710 120.200 -0.339 0.000 2.371 266 E HA 0.086 4.438 4.350 0.004 0.000 0.194 266 E C 0.515 176.909 176.600 -0.343 0.000 1.012 266 E CA -0.106 56.090 56.400 -0.341 0.000 0.860 266 E CB 0.095 29.540 29.700 -0.425 0.000 0.811 266 E HN 0.367 nan 8.360 nan 0.000 0.502 267 L N 1.969 122.923 121.223 -0.449 0.000 2.490 267 L HA 0.011 4.354 4.340 0.004 0.000 0.274 267 L C 0.825 177.252 176.870 -0.739 0.000 1.201 267 L CA 0.468 54.959 54.840 -0.583 0.000 0.869 267 L CB 0.164 41.772 42.059 -0.752 0.000 1.123 267 L HN 0.052 nan 8.230 nan 0.000 0.484 268 T N -2.735 111.540 114.554 -0.464 0.000 2.843 268 T HA 0.166 4.518 4.350 0.004 0.000 0.302 268 T C 0.653 175.438 174.700 0.141 0.000 1.232 268 T CA -0.729 61.224 62.100 -0.245 0.000 1.009 268 T CB 1.352 70.153 68.868 -0.113 0.000 1.254 268 T HN 0.647 nan 8.240 nan 0.000 0.504 269 H N 0.418 119.626 119.070 0.230 0.000 2.321 269 H HA -0.113 4.442 4.556 -0.002 0.000 0.300 269 H C 1.079 176.462 175.328 0.091 0.000 1.087 269 H CA 1.974 58.151 56.048 0.215 0.000 1.319 269 H CB 0.106 29.959 29.762 0.150 0.000 1.379 269 H HN 0.669 nan 8.280 nan 0.000 0.501 270 D N 0.729 121.096 120.400 -0.055 0.000 2.123 270 D HA -0.153 4.489 4.640 0.004 0.000 0.196 270 D C 2.412 178.616 176.300 -0.160 0.000 0.992 270 D CA 1.051 54.952 54.000 -0.166 0.000 0.833 270 D CB -0.223 40.517 40.800 -0.099 0.000 0.954 270 D HN 0.494 nan 8.370 nan 0.000 0.455 271 I N 0.765 121.263 120.570 -0.119 0.000 2.208 271 I HA -0.250 3.922 4.170 0.004 0.000 0.245 271 I C 2.454 178.465 176.117 -0.176 0.000 1.097 271 I CA 0.788 61.967 61.300 -0.202 0.000 1.363 271 I CB -0.164 37.770 38.000 -0.111 0.000 1.051 271 I HN -0.030 nan 8.210 nan 0.000 0.413 272 I N 0.236 120.855 120.570 0.082 0.000 2.179 272 I HA -0.276 3.897 4.170 0.004 0.000 0.242 272 I C 2.565 178.752 176.117 0.117 0.000 1.088 272 I CA 1.582 63.045 61.300 0.272 0.000 1.357 272 I CB -0.659 37.543 38.000 0.336 0.000 1.051 272 I HN 0.223 nan 8.210 nan 0.000 0.409 273 T N 0.653 115.172 114.554 -0.057 0.000 2.665 273 T HA -0.299 4.053 4.350 0.004 0.000 0.268 273 T C 1.889 176.548 174.700 -0.068 0.000 1.035 273 T CA 1.881 63.918 62.100 -0.104 0.000 1.151 273 T CB -0.295 68.422 68.868 -0.251 0.000 0.862 273 T HN 0.313 nan 8.240 nan 0.000 0.438 274 K N 0.098 120.408 120.400 -0.151 0.000 2.020 274 K HA -0.141 4.182 4.320 0.004 0.000 0.212 274 K C 1.955 178.490 176.600 -0.109 0.000 1.050 274 K CA 1.595 57.767 56.287 -0.190 0.000 0.929 274 K CB -0.342 31.949 32.500 -0.348 0.000 0.714 274 K HN 0.221 nan 8.250 nan 0.000 0.443 275 F N 1.398 121.376 119.950 0.047 0.000 2.126 275 F HA -0.148 4.382 4.527 0.006 0.000 0.299 275 F C 2.044 177.872 175.800 0.047 0.000 1.096 275 F CA 1.056 59.091 58.000 0.059 0.000 1.255 275 F CB -0.553 38.501 39.000 0.091 0.000 0.997 275 F HN 0.020 nan 8.300 nan 0.000 0.479 276 L N -0.251 121.104 121.223 0.220 0.000 2.191 276 L HA -0.171 4.171 4.340 0.004 0.000 0.212 276 L C 2.709 179.634 176.870 0.093 0.000 1.103 276 L CA 1.477 56.401 54.840 0.140 0.000 0.769 276 L CB -1.280 40.844 42.059 0.108 0.000 0.908 276 L HN 0.308 nan 8.230 nan 0.000 0.438 277 E N 0.438 120.678 120.200 0.066 0.000 2.072 277 E HA -0.154 4.198 4.350 0.004 0.000 0.190 277 E C 1.109 177.741 176.600 0.055 0.000 0.982 277 E CA 0.627 57.051 56.400 0.041 0.000 0.803 277 E CB -0.639 29.066 29.700 0.008 0.000 0.755 277 E HN 0.607 nan 8.360 nan 0.000 0.453 278 N N 0.549 119.297 118.700 0.079 0.000 2.412 278 N HA -0.079 4.664 4.740 0.004 0.000 0.258 278 N C 0.053 175.613 175.510 0.084 0.000 1.236 278 N CA 0.153 53.256 53.050 0.088 0.000 0.882 278 N CB 0.540 39.108 38.487 0.136 0.000 1.066 278 N HN 0.245 nan 8.380 nan 0.000 0.465 279 E N 1.487 121.726 120.200 0.064 0.000 2.490 279 E HA 0.053 4.405 4.350 0.004 0.000 0.209 279 E C -0.623 176.008 176.600 0.052 0.000 0.971 279 E CA 0.031 56.463 56.400 0.053 0.000 0.988 279 E CB 0.248 29.971 29.700 0.038 0.000 1.029 279 E HN 0.648 nan 8.360 nan 0.000 0.496 280 D N 2.234 122.669 120.400 0.059 0.000 2.493 280 D HA 0.036 4.678 4.640 0.004 0.000 0.240 280 D C 0.361 176.701 176.300 0.067 0.000 1.142 280 D CA 0.845 54.879 54.000 0.057 0.000 0.872 280 D CB 0.843 41.682 40.800 0.064 0.000 1.173 280 D HN -0.075 nan 8.370 nan 0.000 0.467 281 R N 1.304 121.835 120.500 0.052 0.000 2.919 281 R HA 0.705 5.048 4.340 0.004 0.000 0.260 281 R C 0.147 176.483 176.300 0.060 0.000 1.067 281 R CA -0.935 55.198 56.100 0.055 0.000 1.003 281 R CB 2.322 32.627 30.300 0.009 0.000 1.192 281 R HN 0.492 nan 8.270 nan 0.000 0.488 282 R N -1.313 119.234 120.500 0.079 0.000 2.712 282 R HA 0.303 4.645 4.340 0.004 0.000 0.272 282 R C -1.357 174.998 176.300 0.091 0.000 1.032 282 R CA -0.917 55.231 56.100 0.080 0.000 0.874 282 R CB 1.108 31.474 30.300 0.111 0.000 1.256 282 R HN 0.722 nan 8.270 nan 0.000 0.468 283 S N 0.636 116.377 115.700 0.068 0.000 2.564 283 S HA 0.697 5.169 4.470 0.004 0.000 0.278 283 S C -0.009 174.658 174.600 0.113 0.000 1.333 283 S CA 0.067 58.308 58.200 0.069 0.000 1.048 283 S CB 1.298 64.518 63.200 0.034 0.000 0.900 283 S HN 0.992 nan 8.310 nan 0.000 0.505 284 A N 2.138 125.056 122.820 0.164 0.000 2.599 284 A HA 0.642 4.965 4.320 0.004 0.000 0.294 284 A C -0.581 177.090 177.584 0.144 0.000 1.055 284 A CA -0.873 51.226 52.037 0.104 0.000 0.683 284 A CB 0.953 19.971 19.000 0.031 0.000 1.278 284 A HN 0.796 nan 8.150 nan 0.000 0.412 285 S N 0.794 116.520 115.700 0.043 0.000 2.422 285 S HA 0.527 4.999 4.470 0.004 0.000 0.298 285 S C -0.500 174.124 174.600 0.040 0.000 1.118 285 S CA -0.292 57.959 58.200 0.084 0.000 1.083 285 S CB 0.605 63.863 63.200 0.097 0.000 0.971 285 S HN 0.864 nan 8.310 nan 0.000 0.478 286 L N 4.520 125.739 121.223 -0.006 0.000 2.309 286 L HA 0.579 4.921 4.340 0.004 0.000 0.282 286 L C -1.206 175.663 176.870 -0.001 0.000 1.036 286 L CA -0.179 54.578 54.840 -0.138 0.000 0.806 286 L CB 0.750 42.438 42.059 -0.618 0.000 1.220 286 L HN 0.586 nan 8.230 nan 0.000 0.429 287 H N 5.193 124.160 119.070 -0.172 0.000 2.708 287 H HA 0.658 5.216 4.556 0.004 0.000 0.320 287 H C -1.254 173.952 175.328 -0.203 0.000 0.991 287 H CA -0.390 55.565 56.048 -0.155 0.000 1.243 287 H CB 1.512 31.198 29.762 -0.127 0.000 1.446 287 H HN 0.526 nan 8.280 nan 0.000 0.502 288 L N 5.849 126.905 121.223 -0.278 0.000 2.385 288 L HA 0.553 4.895 4.340 0.004 0.000 0.273 288 L C -2.667 173.990 176.870 -0.355 0.000 0.990 288 L CA -2.203 52.364 54.840 -0.454 0.000 0.821 288 L CB 1.993 43.597 42.059 -0.758 0.000 1.279 288 L HN 0.355 nan 8.230 nan 0.000 0.412 289 P HA 0.069 nan 4.420 nan 0.000 0.271 289 P C -1.391 175.834 177.300 -0.125 0.000 1.216 289 P CA -0.364 62.691 63.100 -0.075 0.000 0.771 289 P CB 0.702 32.463 31.700 0.100 0.000 0.864 290 K N 5.452 125.779 120.400 -0.120 0.000 2.310 290 K HA 0.379 4.701 4.320 0.004 0.000 0.290 290 K C -0.103 176.457 176.600 -0.067 0.000 1.077 290 K CA -0.475 55.752 56.287 -0.100 0.000 0.922 290 K CB -0.274 32.167 32.500 -0.097 0.000 1.057 290 K HN 0.545 nan 8.250 nan 0.000 0.479 291 L N -0.272 120.916 121.223 -0.059 0.000 2.502 291 L HA 0.660 5.002 4.340 0.004 0.000 0.253 291 L C -1.281 175.535 176.870 -0.089 0.000 1.070 291 L CA -1.001 53.795 54.840 -0.072 0.000 0.871 291 L CB 1.952 43.962 42.059 -0.082 0.000 1.487 291 L HN 0.454 nan 8.230 nan 0.000 0.408 292 S N 1.060 116.704 115.700 -0.094 0.000 2.736 292 S HA 0.741 5.213 4.470 0.004 0.000 0.285 292 S C -0.865 173.669 174.600 -0.111 0.000 1.163 292 S CA -0.601 57.540 58.200 -0.098 0.000 1.025 292 S CB 0.808 63.984 63.200 -0.040 0.000 1.030 292 S HN 0.736 nan 8.310 nan 0.000 0.486 293 I N 2.162 122.620 120.570 -0.187 0.000 2.785 293 I HA 0.890 5.062 4.170 0.004 0.000 0.302 293 I C -0.271 175.764 176.117 -0.137 0.000 1.069 293 I CA -0.728 60.477 61.300 -0.158 0.000 1.045 293 I CB 2.371 40.263 38.000 -0.179 0.000 1.236 293 I HN 0.551 nan 8.210 nan 0.000 0.429 294 T N 0.597 115.167 114.554 0.026 0.000 2.916 294 T HA 0.879 5.231 4.350 0.004 0.000 0.292 294 T C -0.324 174.535 174.700 0.265 0.000 1.064 294 T CA -0.767 61.432 62.100 0.165 0.000 1.011 294 T CB 1.745 70.678 68.868 0.109 0.000 1.152 294 T HN 1.168 nan 8.240 nan 0.000 0.510 295 G N 0.590 109.595 108.800 0.343 0.000 2.741 295 G HA2 0.571 4.534 3.960 0.004 0.000 0.293 295 G HA3 0.571 4.534 3.960 0.004 0.000 0.293 295 G C -1.110 173.781 174.900 -0.015 0.000 1.457 295 G CA -0.697 44.544 45.100 0.235 0.000 1.098 295 G HN 0.843 nan 8.290 nan 0.000 0.536 296 T N 1.610 115.888 114.554 -0.459 0.000 2.848 296 T HA 0.648 5.000 4.350 0.004 0.000 0.285 296 T C -1.328 172.997 174.700 -0.625 0.000 0.995 296 T CA -0.213 61.700 62.100 -0.310 0.000 0.970 296 T CB 1.013 69.792 68.868 -0.148 0.000 0.976 296 T HN 0.410 nan 8.240 nan 0.000 0.441 297 Y N 0.507 120.895 120.300 0.146 0.000 2.524 297 Y HA 0.423 4.977 4.550 0.007 0.000 0.347 297 Y C -0.168 175.783 175.900 0.084 0.000 1.005 297 Y CA -1.372 56.787 58.100 0.099 0.000 1.025 297 Y CB 1.403 39.914 38.460 0.086 0.000 1.275 297 Y HN 0.475 nan 8.280 nan 0.000 0.460 298 D N 2.679 123.178 120.400 0.165 0.000 2.380 298 D HA 0.181 4.823 4.640 0.004 0.000 0.230 298 D C 0.532 176.854 176.300 0.037 0.000 1.154 298 D CA 0.168 54.210 54.000 0.071 0.000 0.859 298 D CB 0.997 41.799 40.800 0.003 0.000 1.045 298 D HN 0.691 nan 8.370 nan 0.000 0.495 299 L N 3.583 124.843 121.223 0.061 0.000 2.201 299 L HA -0.093 4.249 4.340 0.004 0.000 0.212 299 L C 2.448 179.197 176.870 -0.203 0.000 1.105 299 L CA 0.660 55.506 54.840 0.009 0.000 0.775 299 L CB -0.191 41.980 42.059 0.186 0.000 0.913 299 L HN 0.393 nan 8.230 nan 0.000 0.440 300 K N -0.130 120.012 120.400 -0.431 0.000 2.057 300 K HA -0.193 4.129 4.320 0.004 0.000 0.207 300 K C 2.408 178.708 176.600 -0.500 0.000 1.049 300 K CA 1.638 57.316 56.287 -1.014 0.000 0.931 300 K CB 0.009 31.935 32.500 -0.956 0.000 0.714 300 K HN 0.102 nan 8.250 nan 0.000 0.440 301 S N -0.172 115.365 115.700 -0.272 0.000 2.345 301 S HA -0.080 4.393 4.470 0.004 0.000 0.219 301 S C 1.913 176.436 174.600 -0.128 0.000 1.031 301 S CA 1.225 59.330 58.200 -0.159 0.000 0.984 301 S CB -0.142 63.001 63.200 -0.095 0.000 0.874 301 S HN 0.201 nan 8.310 nan 0.000 0.451 302 V N 2.245 122.088 119.914 -0.119 0.000 2.307 302 V HA -0.064 4.058 4.120 0.004 0.000 0.245 302 V C 2.382 178.395 176.094 -0.135 0.000 1.045 302 V CA 1.642 63.864 62.300 -0.130 0.000 1.024 302 V CB -0.718 31.012 31.823 -0.155 0.000 0.651 302 V HN 0.463 nan 8.190 nan 0.000 0.449 303 L N 0.482 121.625 121.223 -0.133 0.000 2.291 303 L HA 0.003 4.345 4.340 0.004 0.000 0.214 303 L C 2.591 179.442 176.870 -0.031 0.000 1.120 303 L CA 1.217 56.000 54.840 -0.095 0.000 0.799 303 L CB -1.073 40.893 42.059 -0.155 0.000 0.925 303 L HN 0.476 nan 8.230 nan 0.000 0.446 304 G N -0.525 108.243 108.800 -0.052 0.000 2.421 304 G HA2 -0.239 3.723 3.960 0.004 0.000 0.216 304 G HA3 -0.239 3.723 3.960 0.004 0.000 0.216 304 G C 1.416 176.307 174.900 -0.016 0.000 1.171 304 G CA 0.191 45.283 45.100 -0.013 0.000 0.775 304 G HN 0.290 nan 8.290 nan 0.000 0.543 305 Q N -0.119 119.654 119.800 -0.045 0.000 2.508 305 Q HA 0.103 4.446 4.340 0.004 0.000 0.214 305 Q C 2.004 177.985 176.000 -0.031 0.000 0.979 305 Q CA 0.493 56.272 55.803 -0.041 0.000 0.911 305 Q CB -0.017 28.684 28.738 -0.061 0.000 0.969 305 Q HN 0.497 nan 8.270 nan 0.000 0.504 306 L N -1.120 120.089 121.223 -0.023 0.000 2.769 306 L HA 0.225 4.567 4.340 0.004 0.000 0.240 306 L C 0.968 177.845 176.870 0.011 0.000 1.163 306 L CA 0.321 55.159 54.840 -0.005 0.000 0.962 306 L CB 0.239 42.305 42.059 0.011 0.000 1.258 306 L HN 0.287 nan 8.230 nan 0.000 0.513 307 G N 0.872 109.681 108.800 0.016 0.000 2.175 307 G HA2 -0.267 3.695 3.960 0.004 0.000 0.244 307 G HA3 -0.267 3.695 3.960 0.004 0.000 0.244 307 G C 0.266 175.194 174.900 0.047 0.000 0.982 307 G CA -0.338 44.779 45.100 0.028 0.000 0.641 307 G HN 0.271 nan 8.290 nan 0.000 0.527 308 I N 2.764 123.372 120.570 0.063 0.000 2.269 308 I HA 0.366 4.539 4.170 0.004 0.000 0.293 308 I C 1.482 177.748 176.117 0.248 0.000 1.106 308 I CA 0.644 62.008 61.300 0.106 0.000 1.248 308 I CB 0.866 38.907 38.000 0.068 0.000 1.444 308 I HN 0.288 nan 8.210 nan 0.000 0.497 309 T N 0.103 114.776 114.554 0.199 0.000 2.992 309 T HA 0.103 4.455 4.350 0.004 0.000 0.255 309 T C 1.567 176.389 174.700 0.203 0.000 0.938 309 T CA -0.289 61.977 62.100 0.277 0.000 0.895 309 T CB 0.201 69.158 68.868 0.148 0.000 1.221 309 T HN 0.212 nan 8.240 nan 0.000 0.512 310 K N 1.755 122.208 120.400 0.089 0.000 2.009 310 K HA 0.087 4.409 4.320 0.004 0.000 0.210 310 K C 2.112 178.705 176.600 -0.011 0.000 1.049 310 K CA 1.534 57.845 56.287 0.039 0.000 0.929 310 K CB -1.098 31.413 32.500 0.018 0.000 0.714 310 K HN 0.196 nan 8.250 nan 0.000 0.440 311 V N 0.266 120.106 119.914 -0.123 0.000 2.828 311 V HA -0.175 3.947 4.120 0.004 0.000 0.260 311 V C 0.993 176.905 176.094 -0.302 0.000 1.101 311 V CA 1.575 63.723 62.300 -0.253 0.000 1.123 311 V CB -0.417 31.170 31.823 -0.394 0.000 0.704 311 V HN 0.286 nan 8.190 nan 0.000 0.493 312 F N 0.167 120.143 119.950 0.043 0.000 2.727 312 F HA 0.304 4.832 4.527 0.002 0.000 0.302 312 F C 1.397 177.206 175.800 0.015 0.000 1.097 312 F CA 0.352 58.367 58.000 0.025 0.000 1.330 312 F CB -0.297 38.720 39.000 0.029 0.000 1.084 312 F HN 0.260 nan 8.300 nan 0.000 0.578 313 S N -0.807 114.981 115.700 0.148 0.000 2.722 313 S HA 0.279 4.751 4.470 0.004 0.000 0.292 313 S C 0.998 175.632 174.600 0.057 0.000 1.135 313 S CA -0.764 57.494 58.200 0.096 0.000 1.003 313 S CB 1.009 64.255 63.200 0.077 0.000 1.067 313 S HN 0.074 nan 8.310 nan 0.000 0.546 314 N N 0.743 119.469 118.700 0.043 0.000 2.453 314 N HA -0.008 4.734 4.740 0.004 0.000 0.183 314 N C 1.466 176.988 175.510 0.019 0.000 1.041 314 N CA 1.187 54.254 53.050 0.028 0.000 0.900 314 N CB -0.590 37.910 38.487 0.022 0.000 0.961 314 N HN 0.867 nan 8.380 nan 0.000 0.443 315 G N -0.139 108.674 108.800 0.021 0.000 2.985 315 G HA2 0.247 4.210 3.960 0.004 0.000 0.209 315 G HA3 0.247 4.210 3.960 0.004 0.000 0.209 315 G C 0.424 175.327 174.900 0.006 0.000 1.165 315 G CA 0.064 45.172 45.100 0.012 0.000 0.776 315 G HN 0.335 nan 8.290 nan 0.000 0.541 316 A N 0.871 123.696 122.820 0.007 0.000 2.584 316 A HA 0.238 4.561 4.320 0.004 0.000 0.239 316 A C 0.019 177.592 177.584 -0.018 0.000 1.043 316 A CA 0.209 52.241 52.037 -0.008 0.000 0.756 316 A CB 0.218 19.211 19.000 -0.011 0.000 0.963 316 A HN 0.171 nan 8.150 nan 0.000 0.511 317 D N 2.819 123.205 120.400 -0.023 0.000 2.467 317 D HA 0.387 5.029 4.640 0.004 0.000 0.220 317 D C -0.360 175.908 176.300 -0.053 0.000 1.103 317 D CA -0.021 53.960 54.000 -0.032 0.000 0.886 317 D CB 0.260 41.048 40.800 -0.019 0.000 1.025 317 D HN 0.408 nan 8.370 nan 0.000 0.514 318 L N 2.892 124.067 121.223 -0.080 0.000 3.154 318 L HA 0.080 4.422 4.340 0.004 0.000 0.266 318 L C 1.741 178.507 176.870 -0.173 0.000 1.300 318 L CA -0.146 54.611 54.840 -0.139 0.000 1.028 318 L CB 0.378 42.352 42.059 -0.142 0.000 1.412 318 L HN 0.258 nan 8.230 nan 0.000 0.564 319 S N -1.910 113.716 115.700 -0.124 0.000 2.547 319 S HA -0.070 4.402 4.470 0.004 0.000 0.235 319 S C 1.778 176.295 174.600 -0.138 0.000 0.980 319 S CA 0.759 58.890 58.200 -0.115 0.000 0.941 319 S CB -0.183 62.970 63.200 -0.077 0.000 0.763 319 S HN 0.495 nan 8.310 nan 0.000 0.532 320 G N 0.471 109.163 108.800 -0.181 0.000 2.777 320 G HA2 0.219 4.181 3.960 0.004 0.000 0.211 320 G HA3 0.219 4.181 3.960 0.004 0.000 0.211 320 G C 1.062 175.758 174.900 -0.340 0.000 1.149 320 G CA 0.477 45.464 45.100 -0.187 0.000 0.785 320 G HN 0.485 nan 8.290 nan 0.000 0.536 321 V N -0.692 118.936 119.914 -0.476 0.000 2.690 321 V HA 0.254 4.376 4.120 0.004 0.000 0.240 321 V C 1.020 176.918 176.094 -0.326 0.000 1.078 321 V CA 1.377 63.294 62.300 -0.640 0.000 1.102 321 V CB 0.854 32.172 31.823 -0.842 0.000 0.800 321 V HN 0.235 nan 8.190 nan 0.000 0.479 322 T N -1.133 113.269 114.554 -0.253 0.000 2.916 322 T HA 0.355 4.707 4.350 0.004 0.000 0.298 322 T C 0.255 174.882 174.700 -0.122 0.000 1.031 322 T CA -0.340 61.663 62.100 -0.162 0.000 0.993 322 T CB 2.574 71.352 68.868 -0.151 0.000 1.045 322 T HN 0.352 nan 8.240 nan 0.000 0.454 323 E N 1.849 121.996 120.200 -0.087 0.000 2.045 323 E HA 0.035 4.387 4.350 0.004 0.000 0.190 323 E C 1.335 177.903 176.600 -0.054 0.000 0.968 323 E CA 0.422 56.781 56.400 -0.068 0.000 0.813 323 E CB 0.244 29.911 29.700 -0.055 0.000 0.780 323 E HN 0.619 nan 8.360 nan 0.000 0.455 324 E N 0.243 120.416 120.200 -0.045 0.000 2.299 324 E HA 0.078 4.431 4.350 0.004 0.000 0.193 324 E C 0.080 176.661 176.600 -0.032 0.000 0.998 324 E CA 0.317 56.696 56.400 -0.034 0.000 0.851 324 E CB 0.532 30.215 29.700 -0.027 0.000 0.795 324 E HN 0.154 nan 8.360 nan 0.000 0.492 325 A N 2.942 125.739 122.820 -0.039 0.000 2.312 325 A HA 0.491 4.813 4.320 0.004 0.000 0.328 325 A C -2.295 175.267 177.584 -0.037 0.000 1.158 325 A CA -1.488 50.530 52.037 -0.032 0.000 0.821 325 A CB 0.441 19.424 19.000 -0.028 0.000 1.170 325 A HN -0.136 nan 8.150 nan 0.000 0.490 326 P HA 0.435 nan 4.420 nan 0.000 0.271 326 P C -1.109 176.178 177.300 -0.022 0.000 1.218 326 P CA -0.012 63.075 63.100 -0.022 0.000 0.780 326 P CB 1.064 32.758 31.700 -0.010 0.000 0.901 327 L N 1.890 123.101 121.223 -0.020 0.000 2.518 327 L HA 0.670 5.012 4.340 0.004 0.000 0.257 327 L C -1.279 175.611 176.870 0.033 0.000 0.980 327 L CA -0.549 54.289 54.840 -0.004 0.000 0.837 327 L CB 2.155 44.179 42.059 -0.058 0.000 1.410 327 L HN 0.662 nan 8.230 nan 0.000 0.410 328 K N 2.347 122.804 120.400 0.094 0.000 2.575 328 K HA 0.652 4.974 4.320 0.004 0.000 0.279 328 K C -1.947 174.751 176.600 0.164 0.000 0.969 328 K CA -0.931 55.417 56.287 0.101 0.000 0.868 328 K CB 1.532 34.071 32.500 0.066 0.000 1.457 328 K HN 0.445 nan 8.250 nan 0.000 0.426 329 L N 2.784 124.037 121.223 0.050 0.000 2.268 329 L HA 0.322 4.664 4.340 0.004 0.000 0.289 329 L C 0.461 177.397 176.870 0.109 0.000 1.064 329 L CA 0.390 55.158 54.840 -0.121 0.000 0.824 329 L CB 0.893 42.721 42.059 -0.385 0.000 1.202 329 L HN 0.885 nan 8.230 nan 0.000 0.433 330 S N 2.482 118.199 115.700 0.028 0.000 2.517 330 S HA 0.260 4.732 4.470 0.004 0.000 0.214 330 S C 0.553 175.166 174.600 0.021 0.000 0.991 330 S CA -0.224 58.002 58.200 0.043 0.000 0.906 330 S CB 0.054 63.236 63.200 -0.030 0.000 0.789 330 S HN 0.482 nan 8.310 nan 0.000 0.513 331 K N 1.099 121.506 120.400 0.012 0.000 2.553 331 K HA 0.726 5.048 4.320 0.004 0.000 0.250 331 K C -1.816 174.830 176.600 0.078 0.000 0.953 331 K CA -0.217 56.085 56.287 0.025 0.000 0.800 331 K CB 2.010 34.515 32.500 0.008 0.000 1.243 331 K HN 0.164 nan 8.250 nan 0.000 0.435 332 A N 3.042 125.937 122.820 0.125 0.000 2.402 332 A HA 0.710 5.032 4.320 0.004 0.000 0.291 332 A C -1.528 176.181 177.584 0.208 0.000 1.051 332 A CA -0.607 51.564 52.037 0.224 0.000 0.716 332 A CB 1.184 20.451 19.000 0.446 0.000 1.223 332 A HN 0.348 nan 8.150 nan 0.000 0.425 333 V N 2.265 122.326 119.914 0.245 0.000 2.789 333 V HA 0.557 4.679 4.120 0.004 0.000 0.311 333 V C -0.803 175.507 176.094 0.360 0.000 1.073 333 V CA -0.555 61.897 62.300 0.253 0.000 0.921 333 V CB 2.069 33.999 31.823 0.178 0.000 1.009 333 V HN 1.046 nan 8.190 nan 0.000 0.426 334 H N 2.942 122.175 119.070 0.272 0.000 2.600 334 H HA 0.769 5.328 4.556 0.005 0.000 0.357 334 H C -0.826 174.701 175.328 0.333 0.000 1.106 334 H CA -0.685 55.559 56.048 0.326 0.000 1.193 334 H CB 1.780 31.748 29.762 0.344 0.000 1.594 334 H HN 0.648 nan 8.280 nan 0.000 0.526 335 K N 3.512 123.750 120.400 -0.271 0.000 2.471 335 K HA 0.775 5.098 4.320 0.004 0.000 0.252 335 K C -1.950 174.549 176.600 -0.167 0.000 0.938 335 K CA -0.593 55.621 56.287 -0.123 0.000 0.796 335 K CB 1.498 34.043 32.500 0.075 0.000 1.161 335 K HN 0.654 nan 8.250 nan 0.000 0.425 336 A N 3.471 126.341 122.820 0.084 0.000 2.335 336 A HA 0.673 4.996 4.320 0.004 0.000 0.304 336 A C -1.377 176.597 177.584 0.650 0.000 1.118 336 A CA -0.681 51.595 52.037 0.398 0.000 0.757 336 A CB 1.278 20.508 19.000 0.384 0.000 1.188 336 A HN 0.417 nan 8.150 nan 0.000 0.460 337 V N 2.990 123.270 119.914 0.609 0.000 2.540 337 V HA 0.665 4.788 4.120 0.004 0.000 0.302 337 V C -0.771 175.430 176.094 0.179 0.000 1.035 337 V CA -0.560 61.997 62.300 0.428 0.000 0.873 337 V CB 1.492 33.641 31.823 0.543 0.000 0.992 337 V HN 0.878 nan 8.190 nan 0.000 0.428 338 L N 4.067 125.156 121.223 -0.223 0.000 2.410 338 L HA 0.836 5.178 4.340 0.004 0.000 0.270 338 L C -0.326 176.361 176.870 -0.304 0.000 0.983 338 L CA 0.364 54.956 54.840 -0.413 0.000 0.822 338 L CB 2.496 44.073 42.059 -0.803 0.000 1.285 338 L HN 0.689 nan 8.230 nan 0.000 0.409 339 T N 6.076 120.448 114.554 -0.304 0.000 2.807 339 T HA 0.674 5.027 4.350 0.004 0.000 0.279 339 T C -0.803 173.777 174.700 -0.199 0.000 0.993 339 T CA -0.277 61.700 62.100 -0.205 0.000 0.970 339 T CB 1.121 69.896 68.868 -0.156 0.000 0.950 339 T HN 0.338 nan 8.240 nan 0.000 0.441 340 I N 4.590 125.097 120.570 -0.105 0.000 2.447 340 I HA 0.502 4.674 4.170 0.004 0.000 0.287 340 I C -0.525 175.597 176.117 0.009 0.000 1.023 340 I CA -0.932 60.361 61.300 -0.011 0.000 1.083 340 I CB 1.609 39.669 38.000 0.099 0.000 1.245 340 I HN 0.790 nan 8.210 nan 0.000 0.434 341 D N 3.275 123.706 120.400 0.052 0.000 2.752 341 D HA 0.295 4.937 4.640 0.004 0.000 0.313 341 D C 0.293 176.721 176.300 0.213 0.000 1.225 341 D CA -0.491 53.545 54.000 0.061 0.000 0.976 341 D CB 0.625 41.430 40.800 0.009 0.000 1.443 341 D HN 0.155 nan 8.370 nan 0.000 0.515 342 E N 0.022 120.320 120.200 0.163 0.000 2.393 342 E HA -0.096 4.257 4.350 0.004 0.000 0.201 342 E C 0.400 177.250 176.600 0.417 0.000 1.025 342 E CA 1.194 57.784 56.400 0.316 0.000 0.856 342 E CB -0.239 29.576 29.700 0.192 0.000 0.771 342 E HN 0.490 nan 8.360 nan 0.000 0.526 353 L N 2.471 123.666 121.223 -0.047 0.000 2.381 353 L HA 0.605 4.947 4.340 0.004 0.000 0.274 353 L C -0.196 176.637 176.870 -0.062 0.000 0.988 353 L CA -0.684 54.125 54.840 -0.052 0.000 0.824 353 L CB 2.054 44.090 42.059 -0.038 0.000 1.263 353 L HN 0.894 nan 8.230 nan 0.000 0.410 354 E N 1.480 121.633 120.200 -0.079 0.000 2.254 354 E HA 0.773 5.125 4.350 0.004 0.000 0.258 354 E C -0.757 175.801 176.600 -0.070 0.000 1.033 354 E CA -0.897 55.449 56.400 -0.089 0.000 0.893 354 E CB 2.167 31.788 29.700 -0.132 0.000 1.204 354 E HN 0.605 nan 8.360 nan 0.000 0.425 355 A N 1.823 124.602 122.820 -0.067 0.000 2.332 355 A HA 0.542 4.864 4.320 0.004 0.000 0.300 355 A C -1.092 176.460 177.584 -0.052 0.000 1.153 355 A CA -0.462 51.545 52.037 -0.050 0.000 0.764 355 A CB 0.418 19.396 19.000 -0.037 0.000 1.174 355 A HN 0.541 nan 8.150 nan 0.000 0.467 356 I N 4.694 125.236 120.570 -0.047 0.000 2.466 356 I HA 0.519 4.691 4.170 0.004 0.000 0.289 356 I C -2.033 174.070 176.117 -0.023 0.000 1.026 356 I CA -2.186 59.090 61.300 -0.040 0.000 1.078 356 I CB 2.350 40.320 38.000 -0.050 0.000 1.249 356 I HN 0.604 nan 8.210 nan 0.000 0.429 357 P HA 0.180 nan 4.420 nan 0.000 0.274 357 P C -0.737 176.561 177.300 -0.003 0.000 1.231 357 P CA -0.487 62.610 63.100 -0.005 0.000 0.790 357 P CB 0.997 32.698 31.700 0.001 0.000 0.951 358 M N 1.770 121.369 119.600 -0.002 0.000 3.654 358 M HA 0.100 4.583 4.480 0.004 0.000 0.212 358 M C -0.057 176.245 176.300 0.004 0.000 1.354 358 M CA 0.073 55.373 55.300 -0.000 0.000 1.564 358 M CB -0.465 32.134 32.600 -0.002 0.000 1.056 358 M HN 0.406 nan 8.290 nan 0.000 0.608 359 S N 0.008 115.713 115.700 0.008 0.000 2.536 359 S HA 0.546 5.018 4.470 0.004 0.000 0.287 359 S C -0.154 174.455 174.600 0.014 0.000 1.101 359 S CA -1.108 57.099 58.200 0.011 0.000 0.950 359 S CB 1.504 64.713 63.200 0.015 0.000 1.056 359 S HN 0.253 nan 8.310 nan 0.000 0.481 360 I N 4.248 124.827 120.570 0.014 0.000 2.978 360 I HA 0.089 4.262 4.170 0.004 0.000 0.293 360 I C -1.524 174.605 176.117 0.020 0.000 1.218 360 I CA -0.880 60.429 61.300 0.014 0.000 1.393 360 I CB -0.954 37.054 38.000 0.012 0.000 1.394 360 I HN 0.619 nan 8.210 nan 0.000 0.541 361 P HA 0.384 nan 4.420 nan 0.000 0.284 361 P C -2.643 174.658 177.300 0.002 0.000 1.258 361 P CA -1.679 61.434 63.100 0.022 0.000 0.824 361 P CB 0.646 32.363 31.700 0.028 0.000 1.038 362 P HA 0.128 nan 4.420 nan 0.000 0.268 362 P C -0.377 176.830 177.300 -0.153 0.000 1.205 362 P CA 0.221 63.282 63.100 -0.066 0.000 0.771 362 P CB 0.894 32.562 31.700 -0.053 0.000 0.858 363 E N 2.057 122.147 120.200 -0.182 0.000 2.081 363 E HA 0.309 4.661 4.350 0.004 0.000 0.281 363 E C -1.055 175.315 176.600 -0.384 0.000 0.986 363 E CA -0.724 55.547 56.400 -0.215 0.000 0.796 363 E CB 0.669 30.259 29.700 -0.183 0.000 1.085 363 E HN 0.145 nan 8.360 nan 0.000 0.398 364 V N 6.024 125.674 119.914 -0.439 0.000 2.311 364 V HA 0.261 4.384 4.120 0.004 0.000 0.275 364 V C -0.280 175.565 176.094 -0.416 0.000 1.022 364 V CA -0.682 61.245 62.300 -0.622 0.000 0.830 364 V CB 1.026 32.362 31.823 -0.811 0.000 1.012 364 V HN 0.572 nan 8.190 nan 0.000 0.452 365 K N 4.657 124.769 120.400 -0.480 0.000 2.293 365 K HA 0.488 4.811 4.320 0.004 0.000 0.267 365 K C -0.811 175.543 176.600 -0.411 0.000 1.010 365 K CA -0.439 55.629 56.287 -0.366 0.000 0.875 365 K CB 1.286 33.514 32.500 -0.454 0.000 1.106 365 K HN 0.452 nan 8.250 nan 0.000 0.450 366 F N 3.560 123.307 119.950 -0.338 0.000 2.640 366 F HA 0.056 4.585 4.527 0.003 0.000 0.354 366 F C 0.809 176.500 175.800 -0.182 0.000 1.213 366 F CA -0.619 57.168 58.000 -0.354 0.000 1.314 366 F CB -0.331 38.249 39.000 -0.699 0.000 1.679 366 F HN 0.460 nan 8.300 nan 0.000 0.622 367 N N 1.600 120.120 118.700 -0.301 0.000 2.538 367 N HA 0.144 4.886 4.740 0.004 0.000 0.291 367 N C -0.568 174.218 175.510 -1.207 0.000 1.323 367 N CA -0.368 52.352 53.050 -0.550 0.000 0.934 367 N CB 0.122 38.336 38.487 -0.455 0.000 1.255 367 N HN 0.550 nan 8.380 nan 0.000 0.509 368 K N -2.642 117.017 120.400 -1.236 0.000 2.658 368 K HA 0.468 4.790 4.320 0.004 0.000 0.293 368 K C -3.482 173.039 176.600 -0.132 0.000 1.026 368 K CA -1.586 54.162 56.287 -0.898 0.000 0.871 368 K CB 0.313 32.598 32.500 -0.358 0.000 1.524 368 K HN -0.272 nan 8.250 nan 0.000 0.400 369 P HA -0.007 nan 4.420 nan 0.000 0.260 369 P C -1.196 176.339 177.300 0.391 0.000 1.172 369 P CA 0.393 63.690 63.100 0.329 0.000 0.760 369 P CB -0.114 31.729 31.700 0.238 0.000 0.773 370 F N 1.288 121.483 119.950 0.409 0.000 2.664 370 F HA 0.772 5.301 4.527 0.003 0.000 0.317 370 F C -1.404 174.716 175.800 0.533 0.000 1.108 370 F CA -1.462 56.806 58.000 0.448 0.000 0.957 370 F CB 0.719 40.056 39.000 0.561 0.000 1.365 370 F HN -0.029 nan 8.300 nan 0.000 0.475 371 V N 1.816 122.186 119.914 0.760 0.000 2.769 371 V HA 0.740 4.862 4.120 0.004 0.000 0.312 371 V C -0.824 175.804 176.094 0.889 0.000 1.058 371 V CA -0.700 61.961 62.300 0.602 0.000 0.952 371 V CB 1.741 33.740 31.823 0.293 0.000 1.019 371 V HN 0.851 nan 8.190 nan 0.000 0.445 372 F N 2.647 122.854 119.950 0.428 0.000 2.668 372 F HA 0.868 5.399 4.527 0.006 0.000 0.309 372 F C -1.929 173.987 175.800 0.193 0.000 1.117 372 F CA -1.269 56.919 58.000 0.313 0.000 0.951 372 F CB 1.336 40.443 39.000 0.179 0.000 1.323 372 F HN 0.243 nan 8.300 nan 0.000 0.451 373 L N 2.690 124.016 121.223 0.172 0.000 2.409 373 L HA 0.606 4.949 4.340 0.004 0.000 0.262 373 L C -1.271 175.679 176.870 0.134 0.000 0.992 373 L CA -0.696 54.187 54.840 0.072 0.000 0.817 373 L CB 2.158 44.316 42.059 0.166 0.000 1.350 373 L HN 0.842 nan 8.230 nan 0.000 0.411 374 M N 4.036 123.713 119.600 0.128 0.000 2.243 374 M HA 0.558 5.041 4.480 0.004 0.000 0.324 374 M C -0.726 175.593 176.300 0.031 0.000 1.031 374 M CA -0.089 55.306 55.300 0.160 0.000 0.949 374 M CB 1.768 34.542 32.600 0.290 0.000 1.615 374 M HN 0.121 nan 8.290 nan 0.000 0.430 375 I N 2.372 122.973 120.570 0.052 0.000 2.406 375 I HA 0.340 4.512 4.170 0.004 0.000 0.290 375 I C 0.085 176.207 176.117 0.009 0.000 0.999 375 I CA -0.666 60.643 61.300 0.015 0.000 1.124 375 I CB 1.534 39.571 38.000 0.062 0.000 1.289 375 I HN 0.606 nan 8.210 nan 0.000 0.441 376 E N 6.012 126.184 120.200 -0.046 0.000 2.257 376 E HA 0.093 4.445 4.350 0.004 0.000 0.278 376 E C 0.632 177.235 176.600 0.005 0.000 1.049 376 E CA 0.070 56.448 56.400 -0.037 0.000 0.876 376 E CB 1.069 30.717 29.700 -0.087 0.000 1.035 376 E HN 0.539 nan 8.360 nan 0.000 0.419 377 Q N 3.421 123.242 119.800 0.035 0.000 2.084 377 Q HA -0.179 4.164 4.340 0.004 0.000 0.202 377 Q C 1.399 177.417 176.000 0.031 0.000 0.978 377 Q CA 1.209 57.039 55.803 0.045 0.000 0.844 377 Q CB 0.033 28.808 28.738 0.062 0.000 0.898 377 Q HN 0.525 nan 8.270 nan 0.000 0.426 378 N N 0.472 119.184 118.700 0.020 0.000 2.028 378 N HA -0.132 4.610 4.740 0.004 0.000 0.194 378 N C 2.062 177.575 175.510 0.005 0.000 1.050 378 N CA 2.254 55.312 53.050 0.013 0.000 0.848 378 N CB -0.571 37.921 38.487 0.008 0.000 1.038 378 N HN 0.415 nan 8.380 nan 0.000 0.423 379 T N -1.680 112.868 114.554 -0.010 0.000 3.067 379 T HA 0.129 4.481 4.350 0.004 0.000 0.257 379 T C 0.603 175.299 174.700 -0.007 0.000 1.105 379 T CA 0.287 62.376 62.100 -0.020 0.000 1.104 379 T CB 0.253 69.092 68.868 -0.048 0.000 0.925 379 T HN 0.039 nan 8.240 nan 0.000 0.498 380 K N 1.100 121.503 120.400 0.005 0.000 3.446 380 K HA -0.140 4.182 4.320 0.004 0.000 0.312 380 K C 0.307 176.912 176.600 0.009 0.000 1.329 380 K CA 1.007 57.314 56.287 0.034 0.000 0.935 380 K CB -2.767 29.780 32.500 0.079 0.000 1.281 380 K HN 0.840 nan 8.250 nan 0.000 0.457 381 S N 1.274 116.943 115.700 -0.051 0.000 2.580 381 S HA 0.425 4.898 4.470 0.004 0.000 0.274 381 S C -2.056 172.465 174.600 -0.131 0.000 1.329 381 S CA -1.122 57.016 58.200 -0.104 0.000 1.036 381 S CB 1.378 64.503 63.200 -0.124 0.000 0.919 381 S HN -0.008 nan 8.310 nan 0.000 0.515 382 P HA 0.178 nan 4.420 nan 0.000 0.271 382 P C 0.535 177.656 177.300 -0.297 0.000 1.380 382 P CA -0.298 62.674 63.100 -0.214 0.000 0.992 382 P CB 0.410 31.944 31.700 -0.276 0.000 1.230 383 L N 2.573 123.587 121.223 -0.348 0.000 2.056 383 L HA -0.040 4.302 4.340 0.004 0.000 0.207 383 L C 0.676 176.981 176.870 -0.941 0.000 1.078 383 L CA 1.745 56.198 54.840 -0.646 0.000 0.749 383 L CB -0.253 41.394 42.059 -0.687 0.000 0.901 383 L HN 0.222 nan 8.230 nan 0.000 0.433 384 F N -2.076 117.695 119.950 -0.298 0.000 2.629 384 F HA 0.588 5.118 4.527 0.004 0.000 0.316 384 F C -0.200 175.271 175.800 -0.549 0.000 1.081 384 F CA -0.786 56.954 58.000 -0.432 0.000 0.954 384 F CB 1.793 40.684 39.000 -0.181 0.000 1.337 384 F HN -0.320 nan 8.300 nan 0.000 0.474 385 M N 1.039 120.246 119.600 -0.656 0.000 2.365 385 M HA 0.697 5.179 4.480 0.004 0.000 0.288 385 M C -1.292 174.549 176.300 -0.765 0.000 1.152 385 M CA 0.008 54.843 55.300 -0.775 0.000 0.948 385 M CB 2.258 34.383 32.600 -0.791 0.000 1.729 385 M HN 0.815 nan 8.290 nan 0.000 0.487 386 G N 2.545 110.871 108.800 -0.790 0.000 2.548 386 G HA2 0.567 4.529 3.960 0.004 0.000 0.301 386 G HA3 0.567 4.529 3.960 0.004 0.000 0.301 386 G C -2.486 172.449 174.900 0.058 0.000 1.349 386 G CA -0.756 44.236 45.100 -0.180 0.000 0.792 386 G HN 0.755 nan 8.290 nan 0.000 0.481 387 K N -0.414 120.242 120.400 0.428 0.000 2.513 387 K HA 0.616 4.938 4.320 0.004 0.000 0.251 387 K C -1.601 175.164 176.600 0.275 0.000 0.939 387 K CA -0.623 55.899 56.287 0.391 0.000 0.793 387 K CB 2.537 35.275 32.500 0.396 0.000 1.241 387 K HN 0.336 nan 8.250 nan 0.000 0.431 388 V N 5.308 125.225 119.914 0.005 0.000 2.311 388 V HA 0.156 4.279 4.120 0.004 0.000 0.275 388 V C 0.573 176.642 176.094 -0.041 0.000 1.022 388 V CA -0.498 61.706 62.300 -0.159 0.000 0.830 388 V CB 1.186 32.650 31.823 -0.597 0.000 1.012 388 V HN 0.748 nan 8.190 nan 0.000 0.452 389 V N 3.410 123.359 119.914 0.059 0.000 3.125 389 V HA 0.223 4.345 4.120 0.004 0.000 0.249 389 V C 0.643 176.825 176.094 0.148 0.000 1.113 389 V CA 0.569 62.964 62.300 0.159 0.000 1.106 389 V CB -0.087 31.816 31.823 0.132 0.000 0.768 389 V HN 0.876 nan 8.190 nan 0.000 0.468 390 N N 0.222 118.892 118.700 -0.050 0.000 2.629 390 N HA 0.254 4.997 4.740 0.004 0.000 0.277 390 N C -1.974 173.366 175.510 -0.283 0.000 1.188 390 N CA -1.091 51.847 53.050 -0.186 0.000 0.835 390 N CB 2.031 40.492 38.487 -0.042 0.000 1.420 390 N HN -0.145 nan 8.380 nan 0.000 0.542 391 P HA -0.110 nan 4.420 nan 0.000 0.215 391 P C 0.235 177.415 177.300 -0.199 0.000 1.153 391 P CA 1.347 64.242 63.100 -0.342 0.000 0.853 391 P CB -0.116 31.326 31.700 -0.431 0.000 0.788 392 T N -2.271 112.171 114.554 -0.186 0.000 3.783 392 T HA 0.310 4.662 4.350 0.004 0.000 0.262 392 T C 0.224 174.883 174.700 -0.069 0.000 1.381 392 T CA -0.559 61.482 62.100 -0.099 0.000 1.155 392 T CB -0.141 68.686 68.868 -0.070 0.000 1.256 392 T HN 0.124 nan 8.240 nan 0.000 0.807 393 Q N 0.000 119.761 119.800 -0.064 0.000 2.315 393 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 393 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 393 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481