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 1te3_1_X DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.304 175.328 -0.040 0.000 0.993 3 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 3 H CB 0.000 29.720 29.762 -0.069 0.000 1.292 4 H N 0.459 119.493 119.070 -0.059 0.000 2.790 4 H HA -0.015 4.514 4.556 -0.045 0.000 0.358 4 H C 0.577 175.853 175.328 -0.086 0.000 1.103 4 H CA -0.294 55.721 56.048 -0.056 0.000 1.426 4 H CB 0.531 30.197 29.762 -0.159 0.000 1.424 4 H HN 0.396 nan 8.280 nan 0.000 0.599 5 W N 2.681 123.958 121.300 -0.039 0.000 2.187 5 W HA 0.413 5.050 4.660 -0.038 0.000 0.348 5 W C -0.497 175.963 176.519 -0.099 0.000 1.282 5 W CA 0.094 57.361 57.345 -0.130 0.000 1.271 5 W CB -0.256 28.989 29.460 -0.358 0.000 1.170 5 W HN 0.863 nan 8.180 nan 0.000 0.583 6 G N 1.347 110.188 108.800 0.069 0.000 2.726 6 G HA2 0.363 4.277 3.960 -0.076 0.000 0.198 6 G HA3 0.363 4.277 3.960 -0.076 0.000 0.198 6 G C -1.535 173.305 174.900 -0.099 0.000 1.195 6 G CA -0.663 44.356 45.100 -0.137 0.000 0.951 6 G HN 0.471 nan 8.290 nan 0.000 0.532 7 Y N 0.858 121.124 120.300 -0.058 0.000 2.588 7 Y HA 0.446 4.943 4.550 -0.089 0.000 0.247 7 Y C 1.612 177.437 175.900 -0.126 0.000 1.157 7 Y CA -0.145 57.920 58.100 -0.058 0.000 1.215 7 Y CB 1.075 39.491 38.460 -0.074 0.000 1.245 7 Y HN 0.630 nan 8.280 nan 0.000 0.534 8 G N 0.181 108.956 108.800 -0.043 0.000 2.588 8 G HA2 0.084 3.998 3.960 -0.076 0.000 0.281 8 G HA3 0.084 3.998 3.960 -0.076 0.000 0.281 8 G C 0.864 175.730 174.900 -0.057 0.000 1.236 8 G CA -0.403 44.671 45.100 -0.044 0.000 0.969 8 G HN 0.147 nan 8.290 nan 0.000 0.504 9 K N -1.166 119.174 120.400 -0.100 0.000 2.074 9 K HA -0.148 4.127 4.320 -0.076 0.000 0.209 9 K C 1.751 178.206 176.600 -0.241 0.000 1.048 9 K CA 1.387 57.549 56.287 -0.209 0.000 0.926 9 K CB -0.093 32.193 32.500 -0.357 0.000 0.713 9 K HN 0.577 nan 8.250 nan 0.000 0.444 10 H N -1.144 117.912 119.070 -0.022 0.000 2.592 10 H HA 0.052 4.561 4.556 -0.079 0.000 0.265 10 H C 0.589 175.669 175.328 -0.413 0.000 0.955 10 H CA 0.721 56.676 56.048 -0.154 0.000 1.175 10 H CB 0.480 30.229 29.762 -0.022 0.000 1.433 10 H HN 0.393 nan 8.280 nan 0.000 0.537 11 N N -0.071 118.532 118.700 -0.162 0.000 2.240 11 N HA 0.080 4.775 4.740 -0.076 0.000 0.240 11 N C 0.776 176.389 175.510 0.172 0.000 1.277 11 N CA -0.025 52.958 53.050 -0.111 0.000 0.873 11 N CB 0.043 38.304 38.487 -0.377 0.000 1.222 11 N HN 0.029 nan 8.380 nan 0.000 0.507 12 G N 1.062 109.952 108.800 0.150 0.000 2.563 12 G HA2 0.351 4.265 3.960 -0.076 0.000 0.283 12 G HA3 0.351 4.265 3.960 -0.076 0.000 0.283 12 G C -1.589 173.039 174.900 -0.454 0.000 1.309 12 G CA -1.284 43.797 45.100 -0.031 0.000 1.022 12 G HN -0.086 nan 8.290 nan 0.000 0.501 13 P HA -0.100 nan 4.420 nan 0.000 0.218 13 P C 1.576 178.375 177.300 -0.836 0.000 1.146 13 P CA 1.252 63.297 63.100 -1.759 0.000 0.813 13 P CB 0.201 31.122 31.700 -1.298 0.000 0.778 14 E N -1.788 118.137 120.200 -0.459 0.000 2.482 14 E HA -0.162 4.143 4.350 -0.076 0.000 0.196 14 E C 1.253 177.723 176.600 -0.218 0.000 1.047 14 E CA 1.051 57.281 56.400 -0.284 0.000 0.869 14 E CB -1.084 28.448 29.700 -0.279 0.000 0.836 14 E HN 0.483 nan 8.360 nan 0.000 0.520 15 H N -1.165 117.851 119.070 -0.091 0.000 2.595 15 H HA 0.057 4.567 4.556 -0.075 0.000 0.265 15 H C 1.045 176.389 175.328 0.025 0.000 0.953 15 H CA 0.186 56.215 56.048 -0.031 0.000 1.197 15 H CB 0.056 29.858 29.762 0.068 0.000 1.438 15 H HN 0.191 nan 8.280 nan 0.000 0.531 16 W N 1.960 123.298 121.300 0.063 0.000 2.350 16 W HA -0.144 4.472 4.660 -0.074 0.000 0.289 16 W C 2.427 178.992 176.519 0.077 0.000 1.215 16 W CA 1.397 58.797 57.345 0.093 0.000 1.236 16 W CB -1.180 28.302 29.460 0.036 0.000 1.130 16 W HN 0.569 nan 8.180 nan 0.000 0.541 17 H N -0.730 118.517 119.070 0.295 0.000 2.457 17 H HA -0.059 4.452 4.556 -0.075 0.000 0.297 17 H C 1.796 177.193 175.328 0.115 0.000 1.092 17 H CA 1.864 58.020 56.048 0.179 0.000 1.309 17 H CB -0.750 29.070 29.762 0.096 0.000 1.382 17 H HN 0.033 nan 8.280 nan 0.000 0.535 18 K N 0.142 120.296 120.400 -0.410 0.000 2.057 18 K HA -0.115 4.159 4.320 -0.076 0.000 0.207 18 K C 1.242 177.755 176.600 -0.145 0.000 1.049 18 K CA 1.562 57.721 56.287 -0.214 0.000 0.931 18 K CB 0.103 32.472 32.500 -0.218 0.000 0.714 18 K HN 0.462 nan 8.250 nan 0.000 0.440 19 D N -0.788 119.485 120.400 -0.211 0.000 2.346 19 D HA 0.017 4.611 4.640 -0.076 0.000 0.206 19 D C -0.298 175.470 176.300 -0.887 0.000 1.001 19 D CA 0.733 54.404 54.000 -0.549 0.000 0.871 19 D CB 0.442 40.802 40.800 -0.733 0.000 0.943 19 D HN 0.058 nan 8.370 nan 0.000 0.518 20 F N -0.031 119.919 119.950 0.001 0.000 2.809 20 F HA 0.290 4.770 4.527 -0.078 0.000 0.369 20 F C -1.952 173.879 175.800 0.053 0.000 1.225 20 F CA -1.961 56.034 58.000 -0.008 0.000 1.201 20 F CB 1.831 40.782 39.000 -0.082 0.000 1.527 20 F HN -0.265 nan 8.300 nan 0.000 0.565 21 P HA -0.158 nan 4.420 nan 0.000 0.221 21 P C 1.988 179.370 177.300 0.138 0.000 1.145 21 P CA 1.192 64.376 63.100 0.140 0.000 0.795 21 P CB 0.452 32.199 31.700 0.079 0.000 0.775 22 I N -0.997 119.656 120.570 0.138 0.000 2.850 22 I HA -0.200 3.924 4.170 -0.076 0.000 0.266 22 I C 1.836 178.026 176.117 0.122 0.000 1.257 22 I CA 0.522 61.887 61.300 0.109 0.000 1.465 22 I CB -0.207 37.846 38.000 0.089 0.000 1.091 22 I HN -0.107 nan 8.210 nan 0.000 0.467 23 A N 0.573 123.498 122.820 0.174 0.000 2.032 23 A HA -0.228 4.047 4.320 -0.076 0.000 0.221 23 A C 1.992 179.648 177.584 0.121 0.000 1.165 23 A CA 1.555 53.702 52.037 0.183 0.000 0.645 23 A CB -0.358 18.810 19.000 0.280 0.000 0.807 23 A HN 0.493 nan 8.150 nan 0.000 0.453 24 K N -0.111 120.345 120.400 0.095 0.000 2.493 24 K HA 0.230 4.504 4.320 -0.076 0.000 0.207 24 K C 0.889 177.512 176.600 0.039 0.000 1.033 24 K CA 0.131 56.442 56.287 0.040 0.000 1.161 24 K CB 0.458 32.957 32.500 -0.002 0.000 0.873 24 K HN 0.391 nan 8.250 nan 0.000 0.491 25 G N 0.974 109.808 108.800 0.057 0.000 2.553 25 G HA2 -0.019 3.896 3.960 -0.076 0.000 0.278 25 G HA3 -0.019 3.896 3.960 -0.076 0.000 0.278 25 G C 0.547 175.477 174.900 0.050 0.000 1.349 25 G CA -0.336 44.795 45.100 0.052 0.000 1.037 25 G HN 0.068 nan 8.290 nan 0.000 0.508 26 E N -0.659 119.572 120.200 0.052 0.000 2.442 26 E HA -0.011 4.294 4.350 -0.076 0.000 0.195 26 E C 1.438 178.083 176.600 0.076 0.000 1.030 26 E CA 0.302 56.734 56.400 0.053 0.000 0.869 26 E CB 0.334 30.062 29.700 0.047 0.000 0.857 26 E HN 0.640 nan 8.360 nan 0.000 0.505 27 R N 0.454 121.010 120.500 0.093 0.000 2.711 27 R HA 0.218 4.513 4.340 -0.076 0.000 0.350 27 R C -0.250 176.150 176.300 0.166 0.000 1.146 27 R CA -0.394 55.788 56.100 0.137 0.000 1.190 27 R CB 0.284 30.666 30.300 0.136 0.000 1.312 27 R HN -0.243 nan 8.270 nan 0.000 0.635 28 Q N 0.871 120.754 119.800 0.138 0.000 2.299 28 Q HA 0.361 4.655 4.340 -0.076 0.000 0.246 28 Q C -0.513 175.576 176.000 0.149 0.000 0.935 28 Q CA -0.043 55.840 55.803 0.134 0.000 0.887 28 Q CB 2.062 30.855 28.738 0.092 0.000 1.223 28 Q HN 0.336 nan 8.270 nan 0.000 0.439 29 S N 2.273 118.057 115.700 0.139 0.000 2.599 29 S HA 0.668 5.092 4.470 -0.076 0.000 0.294 29 S C -2.346 172.227 174.600 -0.045 0.000 1.094 29 S CA -1.116 57.110 58.200 0.044 0.000 0.931 29 S CB 2.148 65.378 63.200 0.049 0.000 1.093 29 S HN 0.452 nan 8.310 nan 0.000 0.488 30 P HA 0.537 nan 4.420 nan 0.000 0.297 30 P C -1.006 176.124 177.300 -0.284 0.000 1.307 30 P CA -0.453 62.328 63.100 -0.532 0.000 0.773 30 P CB 0.670 31.833 31.700 -0.896 0.000 1.265 31 V N -4.298 115.445 119.914 -0.285 0.000 3.160 31 V HA 0.562 4.636 4.120 -0.076 0.000 0.310 31 V C -0.813 175.205 176.094 -0.126 0.000 1.181 31 V CA -1.083 61.092 62.300 -0.209 0.000 1.047 31 V CB 1.438 33.035 31.823 -0.376 0.000 1.068 31 V HN 0.422 nan 8.190 nan 0.000 0.441 32 D N 0.866 121.190 120.400 -0.128 0.000 2.308 32 D HA 0.435 5.029 4.640 -0.076 0.000 0.251 32 D C -0.365 175.831 176.300 -0.175 0.000 1.127 32 D CA -0.137 53.797 54.000 -0.110 0.000 0.876 32 D CB 0.895 41.641 40.800 -0.090 0.000 1.176 32 D HN 0.645 nan 8.370 nan 0.000 0.446 33 I N 3.547 123.989 120.570 -0.213 0.000 2.291 33 I HA 0.111 4.235 4.170 -0.076 0.000 0.290 33 I C 0.040 175.975 176.117 -0.304 0.000 1.050 33 I CA -0.554 60.527 61.300 -0.365 0.000 1.245 33 I CB 0.895 38.513 38.000 -0.636 0.000 1.405 33 I HN 0.370 nan 8.210 nan 0.000 0.478 34 D N 5.502 125.777 120.400 -0.208 0.000 2.365 34 D HA 0.019 4.613 4.640 -0.076 0.000 0.237 34 D C 1.425 177.669 176.300 -0.093 0.000 1.190 34 D CA -0.192 53.748 54.000 -0.100 0.000 0.867 34 D CB 1.236 42.010 40.800 -0.044 0.000 1.050 34 D HN 0.644 nan 8.370 nan 0.000 0.491 35 T N 1.210 115.715 114.554 -0.081 0.000 3.007 35 T HA -0.156 4.149 4.350 -0.076 0.000 0.270 35 T C 1.252 175.845 174.700 -0.178 0.000 1.107 35 T CA 1.120 63.168 62.100 -0.087 0.000 1.118 35 T CB -0.301 68.539 68.868 -0.047 0.000 0.889 35 T HN 0.450 nan 8.240 nan 0.000 0.506 36 H N -0.031 119.055 119.070 0.026 0.000 2.547 36 H HA 0.269 4.780 4.556 -0.076 0.000 0.272 36 H C 2.203 177.539 175.328 0.014 0.000 0.971 36 H CA 1.192 57.255 56.048 0.024 0.000 1.245 36 H CB 0.235 30.004 29.762 0.012 0.000 1.440 36 H HN 0.309 nan 8.280 nan 0.000 0.540 37 T N -0.091 114.513 114.554 0.083 0.000 3.037 37 T HA 0.282 4.587 4.350 -0.076 0.000 0.251 37 T C 0.987 175.703 174.700 0.025 0.000 1.079 37 T CA 0.351 62.478 62.100 0.044 0.000 1.067 37 T CB -0.101 68.782 68.868 0.025 0.000 0.948 37 T HN 0.357 nan 8.240 nan 0.000 0.496 38 A N 1.887 124.718 122.820 0.018 0.000 2.511 38 A HA 0.419 4.693 4.320 -0.076 0.000 0.242 38 A C 0.195 177.811 177.584 0.052 0.000 1.069 38 A CA -0.049 52.017 52.037 0.048 0.000 0.763 38 A CB 0.079 19.144 19.000 0.109 0.000 1.001 38 A HN 0.300 nan 8.150 nan 0.000 0.498 39 K N 2.075 122.509 120.400 0.057 0.000 2.234 39 K HA 0.332 4.607 4.320 -0.076 0.000 0.277 39 K C -0.773 175.851 176.600 0.041 0.000 1.038 39 K CA -0.462 55.852 56.287 0.046 0.000 0.888 39 K CB 0.392 32.912 32.500 0.032 0.000 1.091 39 K HN 0.602 nan 8.250 nan 0.000 0.467 40 Y N 3.592 123.828 120.300 -0.107 0.000 2.632 40 Y HA 0.079 4.583 4.550 -0.077 0.000 0.329 40 Y C -0.574 175.272 175.900 -0.090 0.000 1.174 40 Y CA 0.228 58.237 58.100 -0.152 0.000 1.469 40 Y CB 0.516 38.881 38.460 -0.157 0.000 1.242 40 Y HN 0.628 nan 8.280 nan 0.000 0.540 41 D N 9.077 129.113 120.400 -0.607 0.000 2.454 41 D HA 0.268 4.862 4.640 -0.076 0.000 0.247 41 D C -2.194 173.686 176.300 -0.700 0.000 1.129 41 D CA -2.297 51.409 54.000 -0.490 0.000 0.877 41 D CB 1.643 42.317 40.800 -0.209 0.000 1.082 41 D HN 0.367 nan 8.370 nan 0.000 0.537 42 P HA -0.062 nan 4.420 nan 0.000 0.237 42 P C 0.992 178.148 177.300 -0.239 0.000 1.178 42 P CA 0.399 63.161 63.100 -0.563 0.000 0.766 42 P CB 0.199 31.691 31.700 -0.346 0.000 0.876 43 S N -0.927 114.657 115.700 -0.194 0.000 2.522 43 S HA 0.021 4.445 4.470 -0.076 0.000 0.227 43 S C 0.968 175.527 174.600 -0.067 0.000 0.986 43 S CA -0.133 58.008 58.200 -0.099 0.000 0.929 43 S CB -1.136 62.020 63.200 -0.074 0.000 0.769 43 S HN 0.060 nan 8.310 nan 0.000 0.529 44 L N 2.732 123.904 121.223 -0.086 0.000 2.410 44 L HA 0.230 4.524 4.340 -0.076 0.000 0.273 44 L C 0.490 177.372 176.870 0.020 0.000 1.144 44 L CA -0.336 54.501 54.840 -0.006 0.000 0.863 44 L CB 0.433 42.492 42.059 0.000 0.000 1.140 44 L HN 0.098 nan 8.230 nan 0.000 0.463 45 K N 3.807 124.240 120.400 0.055 0.000 2.168 45 K HA 0.349 4.623 4.320 -0.076 0.000 0.258 45 K C -2.211 174.457 176.600 0.113 0.000 1.010 45 K CA -1.795 54.524 56.287 0.053 0.000 0.929 45 K CB 0.110 32.625 32.500 0.026 0.000 0.998 45 K HN 0.227 nan 8.250 nan 0.000 0.479 46 P HA 0.104 nan 4.420 nan 0.000 0.269 46 P C 0.024 177.362 177.300 0.063 0.000 1.215 46 P CA -0.139 63.025 63.100 0.106 0.000 0.780 46 P CB 0.405 32.129 31.700 0.040 0.000 0.898 47 L N 1.048 122.302 121.223 0.051 0.000 2.467 47 L HA 0.220 4.515 4.340 -0.076 0.000 0.270 47 L C 0.906 177.710 176.870 -0.110 0.000 1.205 47 L CA 0.423 55.199 54.840 -0.108 0.000 0.828 47 L CB 0.408 42.356 42.059 -0.186 0.000 1.101 47 L HN 0.382 nan 8.230 nan 0.000 0.479 48 S N 1.755 117.362 115.700 -0.155 0.000 2.659 48 S HA 0.542 4.966 4.470 -0.076 0.000 0.312 48 S C -0.899 173.566 174.600 -0.226 0.000 1.114 48 S CA -0.655 57.454 58.200 -0.152 0.000 1.063 48 S CB 1.058 64.191 63.200 -0.112 0.000 0.996 48 S HN 0.258 nan 8.310 nan 0.000 0.478 49 V N 4.966 124.714 119.914 -0.277 0.000 2.334 49 V HA 0.476 4.551 4.120 -0.076 0.000 0.281 49 V C -0.194 175.672 176.094 -0.380 0.000 1.016 49 V CA -0.651 61.369 62.300 -0.467 0.000 0.832 49 V CB 1.379 32.836 31.823 -0.610 0.000 0.999 49 V HN 0.877 nan 8.190 nan 0.000 0.439 50 S N 5.035 120.580 115.700 -0.258 0.000 2.475 50 S HA 0.444 4.869 4.470 -0.076 0.000 0.249 50 S C -0.228 174.442 174.600 0.116 0.000 1.298 50 S CA -0.398 57.757 58.200 -0.075 0.000 1.125 50 S CB 0.095 63.281 63.200 -0.022 0.000 1.054 50 S HN 0.649 nan 8.310 nan 0.000 0.484 51 Y N 1.771 122.055 120.300 -0.026 0.000 2.555 51 Y HA 0.112 4.618 4.550 -0.074 0.000 0.259 51 Y C 1.780 177.681 175.900 0.001 0.000 1.179 51 Y CA -1.589 56.501 58.100 -0.016 0.000 1.230 51 Y CB -0.391 38.055 38.460 -0.022 0.000 1.146 51 Y HN 0.585 nan 8.280 nan 0.000 0.526 52 D N -0.606 119.877 120.400 0.138 0.000 2.221 52 D HA -0.187 4.407 4.640 -0.076 0.000 0.204 52 D C 0.855 177.199 176.300 0.074 0.000 0.982 52 D CA 1.065 55.114 54.000 0.080 0.000 0.857 52 D CB 0.074 40.901 40.800 0.044 0.000 0.934 52 D HN 0.268 nan 8.370 nan 0.000 0.475 53 Q N 0.296 120.145 119.800 0.082 0.000 2.204 53 Q HA 0.351 4.646 4.340 -0.076 0.000 0.209 53 Q C 0.096 176.152 176.000 0.094 0.000 0.861 53 Q CA -0.248 55.599 55.803 0.072 0.000 0.971 53 Q CB 0.994 29.766 28.738 0.056 0.000 1.095 53 Q HN 0.308 nan 8.270 nan 0.000 0.486 54 A N 0.942 123.831 122.820 0.115 0.000 2.511 54 A HA 0.251 4.525 4.320 -0.076 0.000 0.242 54 A C 0.104 177.824 177.584 0.226 0.000 1.069 54 A CA 0.458 52.596 52.037 0.167 0.000 0.763 54 A CB 0.295 19.365 19.000 0.116 0.000 1.001 54 A HN 0.068 nan 8.150 nan 0.000 0.498 55 T N 2.676 117.398 114.554 0.280 0.000 2.893 55 T HA 0.426 4.731 4.350 -0.076 0.000 0.324 55 T C 0.353 175.107 174.700 0.090 0.000 1.082 55 T CA -0.052 62.148 62.100 0.167 0.000 0.983 55 T CB 0.281 69.214 68.868 0.108 0.000 1.005 55 T HN 0.911 nan 8.240 nan 0.000 0.475 56 S N 3.386 119.009 115.700 -0.127 0.000 2.580 56 S HA 0.478 4.903 4.470 -0.076 0.000 0.274 56 S C 0.875 175.319 174.600 -0.260 0.000 1.329 56 S CA -0.780 57.067 58.200 -0.589 0.000 1.036 56 S CB 0.894 63.779 63.200 -0.525 0.000 0.919 56 S HN 0.588 nan 8.310 nan 0.000 0.515 57 L N 0.568 121.644 121.223 -0.246 0.000 2.600 57 L HA 0.490 4.784 4.340 -0.076 0.000 0.213 57 L C 1.142 177.985 176.870 -0.045 0.000 1.045 57 L CA 0.042 54.820 54.840 -0.103 0.000 0.863 57 L CB 0.235 42.249 42.059 -0.075 0.000 1.189 57 L HN 0.745 nan 8.230 nan 0.000 0.484 58 R N -0.125 120.344 120.500 -0.052 0.000 2.664 58 R HA 0.501 4.796 4.340 -0.076 0.000 0.266 58 R C -2.080 174.173 176.300 -0.079 0.000 1.046 58 R CA -0.535 55.555 56.100 -0.018 0.000 0.885 58 R CB 2.571 32.845 30.300 -0.042 0.000 1.254 58 R HN -0.019 nan 8.270 nan 0.000 0.465 59 I N 4.136 124.633 120.570 -0.122 0.000 2.509 59 I HA 0.527 4.651 4.170 -0.076 0.000 0.293 59 I C -1.779 174.253 176.117 -0.140 0.000 1.020 59 I CA -1.134 60.024 61.300 -0.237 0.000 1.088 59 I CB 1.784 39.452 38.000 -0.554 0.000 1.267 59 I HN 0.622 nan 8.210 nan 0.000 0.430 60 L N 7.688 128.862 121.223 -0.081 0.000 2.431 60 L HA 0.538 4.832 4.340 -0.076 0.000 0.266 60 L C -1.433 175.447 176.870 0.017 0.000 0.978 60 L CA -0.318 54.498 54.840 -0.041 0.000 0.822 60 L CB 1.800 43.838 42.059 -0.035 0.000 1.310 60 L HN 0.604 nan 8.230 nan 0.000 0.409 61 N N 2.659 121.363 118.700 0.006 0.000 2.420 61 N HA 0.188 4.883 4.740 -0.076 0.000 0.249 61 N C -0.225 175.295 175.510 0.015 0.000 1.033 61 N CA -0.168 52.908 53.050 0.044 0.000 0.944 61 N CB 0.697 39.191 38.487 0.011 0.000 1.113 61 N HN 0.807 nan 8.380 nan 0.000 0.502 62 N N 2.920 121.640 118.700 0.034 0.000 2.235 62 N HA 0.174 4.868 4.740 -0.076 0.000 0.209 62 N C 1.030 176.496 175.510 -0.073 0.000 1.122 62 N CA 0.243 53.301 53.050 0.012 0.000 0.845 62 N CB 0.151 38.677 38.487 0.065 0.000 1.004 62 N HN 0.627 nan 8.380 nan 0.000 0.499 63 G N -0.169 108.560 108.800 -0.118 0.000 2.199 63 G HA2 -0.305 3.610 3.960 -0.076 0.000 0.254 63 G HA3 -0.305 3.610 3.960 -0.076 0.000 0.254 63 G C 0.645 175.265 174.900 -0.467 0.000 0.982 63 G CA 0.570 45.480 45.100 -0.317 0.000 0.632 63 G HN 0.569 nan 8.290 nan 0.000 0.529 64 H N -0.536 118.599 119.070 0.108 0.000 3.091 64 H HA 0.639 5.177 4.556 -0.030 0.000 0.249 64 H C 1.228 176.648 175.328 0.154 0.000 0.985 64 H CA 1.165 57.343 56.048 0.217 0.000 1.177 64 H CB 1.001 30.852 29.762 0.149 0.000 1.456 64 H HN 1.080 nan 8.280 nan 0.000 0.467 65 A N 0.981 123.896 122.820 0.160 0.000 2.493 65 A HA 0.498 4.773 4.320 -0.076 0.000 0.300 65 A C -1.795 175.898 177.584 0.181 0.000 1.152 65 A CA -0.800 51.281 52.037 0.074 0.000 0.643 65 A CB 0.432 19.354 19.000 -0.130 0.000 1.316 65 A HN 0.117 nan 8.150 nan 0.000 0.469 66 F N 0.062 120.100 119.950 0.147 0.000 2.469 66 F HA 0.832 5.301 4.527 -0.096 0.000 0.332 66 F C -0.498 175.323 175.800 0.035 0.000 1.103 66 F CA -1.101 56.916 58.000 0.029 0.000 0.979 66 F CB 1.226 40.187 39.000 -0.065 0.000 1.137 66 F HN 0.292 nan 8.300 nan 0.000 0.463 67 N N 1.946 120.688 118.700 0.071 0.000 2.362 67 N HA 0.503 5.197 4.740 -0.076 0.000 0.298 67 N C -1.269 174.156 175.510 -0.142 0.000 1.048 67 N CA -0.694 52.334 53.050 -0.037 0.000 0.858 67 N CB 2.375 40.848 38.487 -0.023 0.000 1.218 67 N HN 0.534 nan 8.380 nan 0.000 0.488 68 V N 1.950 121.630 119.914 -0.389 0.000 2.383 68 V HA 0.281 4.356 4.120 -0.076 0.000 0.275 68 V C 0.237 176.132 176.094 -0.333 0.000 1.036 68 V CA -0.542 61.448 62.300 -0.517 0.000 0.889 68 V CB 0.807 32.015 31.823 -1.025 0.000 0.985 68 V HN 0.539 nan 8.190 nan 0.000 0.459 69 E N 3.902 123.949 120.200 -0.254 0.000 2.191 69 E HA 0.621 4.926 4.350 -0.076 0.000 0.274 69 E C -1.412 175.028 176.600 -0.267 0.000 0.948 69 E CA -0.426 55.903 56.400 -0.119 0.000 0.802 69 E CB 2.022 31.670 29.700 -0.086 0.000 1.137 69 E HN 0.490 nan 8.360 nan 0.000 0.397 70 F N 0.660 120.600 119.950 -0.016 0.000 2.579 70 F HA 0.178 4.659 4.527 -0.076 0.000 0.324 70 F C 0.230 176.053 175.800 0.039 0.000 1.058 70 F CA -1.042 56.969 58.000 0.018 0.000 0.944 70 F CB 1.363 40.369 39.000 0.008 0.000 1.245 70 F HN 0.304 nan 8.300 nan 0.000 0.477 71 D N 1.579 122.098 120.400 0.198 0.000 2.338 71 D HA 0.086 4.680 4.640 -0.076 0.000 0.255 71 D C -0.079 176.335 176.300 0.190 0.000 1.237 71 D CA -0.110 53.982 54.000 0.152 0.000 0.883 71 D CB 0.454 41.320 40.800 0.111 0.000 1.087 71 D HN 0.523 nan 8.370 nan 0.000 0.485 72 D N 1.101 121.631 120.400 0.216 0.000 2.559 72 D HA -0.046 4.549 4.640 -0.076 0.000 0.234 72 D C 0.831 177.293 176.300 0.269 0.000 1.226 72 D CA -0.202 53.951 54.000 0.254 0.000 0.830 72 D CB -0.336 40.726 40.800 0.436 0.000 1.028 72 D HN 0.205 nan 8.370 nan 0.000 0.492 73 S N -0.950 114.863 115.700 0.188 0.000 2.522 73 S HA 0.015 4.439 4.470 -0.076 0.000 0.227 73 S C 0.701 175.376 174.600 0.124 0.000 0.986 73 S CA 0.110 58.409 58.200 0.164 0.000 0.929 73 S CB -0.114 63.154 63.200 0.114 0.000 0.769 73 S HN 0.337 nan 8.310 nan 0.000 0.529 74 Q N -0.198 119.657 119.800 0.092 0.000 2.626 74 Q HA 0.364 4.658 4.340 -0.076 0.000 0.300 74 Q C -1.890 174.118 176.000 0.014 0.000 0.988 74 Q CA -1.008 54.824 55.803 0.049 0.000 0.761 74 Q CB 0.757 29.521 28.738 0.043 0.000 1.494 74 Q HN -0.019 nan 8.270 nan 0.000 0.439 75 D N 1.396 121.789 120.400 -0.011 0.000 2.600 75 D HA 0.076 4.670 4.640 -0.076 0.000 0.226 75 D C 0.111 176.412 176.300 0.002 0.000 1.119 75 D CA 0.521 54.502 54.000 -0.032 0.000 1.051 75 D CB 0.317 41.091 40.800 -0.044 0.000 1.106 75 D HN 0.312 nan 8.370 nan 0.000 0.491 76 K N 0.083 120.496 120.400 0.022 0.000 2.262 76 K HA 0.247 4.521 4.320 -0.076 0.000 0.200 76 K C 0.575 177.216 176.600 0.068 0.000 1.058 76 K CA 0.231 56.547 56.287 0.048 0.000 0.974 76 K CB 0.768 33.308 32.500 0.067 0.000 0.910 76 K HN 0.123 nan 8.250 nan 0.000 0.484 77 A N 1.925 124.782 122.820 0.062 0.000 2.340 77 A HA 0.512 4.787 4.320 -0.076 0.000 0.297 77 A C -0.584 177.097 177.584 0.161 0.000 1.195 77 A CA -0.644 51.467 52.037 0.122 0.000 0.769 77 A CB 0.752 19.702 19.000 -0.085 0.000 1.163 77 A HN 0.027 nan 8.150 nan 0.000 0.472 78 V N 0.608 120.637 119.914 0.191 0.000 3.040 78 V HA 0.923 4.997 4.120 -0.076 0.000 0.312 78 V C -1.199 174.892 176.094 -0.004 0.000 1.115 78 V CA -1.015 61.335 62.300 0.085 0.000 0.998 78 V CB 1.771 33.586 31.823 -0.013 0.000 1.042 78 V HN 1.072 nan 8.190 nan 0.000 0.433 79 L N 2.524 123.668 121.223 -0.131 0.000 2.385 79 L HA 0.863 5.157 4.340 -0.076 0.000 0.273 79 L C -0.402 176.352 176.870 -0.193 0.000 0.990 79 L CA -0.000 54.661 54.840 -0.298 0.000 0.821 79 L CB 1.560 43.211 42.059 -0.679 0.000 1.279 79 L HN 1.009 nan 8.230 nan 0.000 0.412 80 K N 2.948 123.239 120.400 -0.182 0.000 2.318 80 K HA 0.920 5.194 4.320 -0.076 0.000 0.265 80 K C -0.225 176.288 176.600 -0.144 0.000 1.055 80 K CA -0.771 55.446 56.287 -0.116 0.000 0.896 80 K CB 1.247 33.707 32.500 -0.066 0.000 1.479 80 K HN 0.906 nan 8.250 nan 0.000 0.449 81 G N -0.275 108.466 108.800 -0.099 0.000 2.642 81 G HA2 0.109 4.024 3.960 -0.076 0.000 0.231 81 G HA3 0.109 4.024 3.960 -0.076 0.000 0.231 81 G C 0.511 175.341 174.900 -0.116 0.000 1.338 81 G CA 0.063 45.112 45.100 -0.084 0.000 0.883 81 G HN 1.404 nan 8.290 nan 0.000 0.570 82 G N -0.825 107.936 108.800 -0.065 0.000 2.611 82 G HA2 -0.039 3.875 3.960 -0.076 0.000 0.301 82 G HA3 -0.039 3.875 3.960 -0.076 0.000 0.301 82 G C -0.397 174.504 174.900 0.002 0.000 1.233 82 G CA 1.652 46.732 45.100 -0.034 0.000 0.993 82 G HN 1.599 nan 8.290 nan 0.000 0.553 83 P HA 0.266 nan 4.420 nan 0.000 0.249 83 P C 0.669 177.938 177.300 -0.052 0.000 1.229 83 P CA 0.311 63.404 63.100 -0.011 0.000 0.788 83 P CB 0.007 31.712 31.700 0.008 0.000 1.072 84 L N 0.421 121.581 121.223 -0.106 0.000 2.375 84 L HA 0.352 4.646 4.340 -0.076 0.000 0.271 84 L C 0.371 177.252 176.870 0.019 0.000 1.107 84 L CA -0.406 54.383 54.840 -0.085 0.000 0.806 84 L CB 0.542 42.464 42.059 -0.227 0.000 1.146 84 L HN -0.223 nan 8.230 nan 0.000 0.447 85 D N 1.984 122.443 120.400 0.098 0.000 2.217 85 D HA 0.537 5.131 4.640 -0.076 0.000 0.243 85 D C 0.420 176.783 176.300 0.105 0.000 1.054 85 D CA 0.389 54.433 54.000 0.073 0.000 0.838 85 D CB 2.020 42.848 40.800 0.047 0.000 1.162 85 D HN 0.760 nan 8.370 nan 0.000 0.472 86 G N 1.972 110.795 108.800 0.038 0.000 2.725 86 G HA2 -0.172 3.743 3.960 -0.076 0.000 0.220 86 G HA3 -0.172 3.743 3.960 -0.076 0.000 0.220 86 G C -0.537 174.387 174.900 0.040 0.000 1.357 86 G CA -0.713 44.378 45.100 -0.015 0.000 0.866 86 G HN 0.482 nan 8.290 nan 0.000 0.548 87 T N 0.736 115.240 114.554 -0.082 0.000 2.797 87 T HA 0.617 4.921 4.350 -0.076 0.000 0.279 87 T C -1.136 173.452 174.700 -0.187 0.000 0.991 87 T CA -0.045 62.016 62.100 -0.064 0.000 0.979 87 T CB 1.248 70.043 68.868 -0.122 0.000 0.943 87 T HN 0.506 nan 8.240 nan 0.000 0.444 88 Y N 1.753 121.931 120.300 -0.203 0.000 2.341 88 Y HA 0.487 4.990 4.550 -0.078 0.000 0.338 88 Y C 0.752 176.507 175.900 -0.241 0.000 0.965 88 Y CA -1.042 56.927 58.100 -0.219 0.000 1.108 88 Y CB 1.244 39.602 38.460 -0.169 0.000 1.180 88 Y HN 0.364 nan 8.280 nan 0.000 0.458 89 R N 2.402 122.689 120.500 -0.355 0.000 2.349 89 R HA 0.362 4.657 4.340 -0.076 0.000 0.299 89 R C -0.915 175.341 176.300 -0.074 0.000 1.027 89 R CA -1.075 54.836 56.100 -0.315 0.000 0.958 89 R CB 0.930 30.814 30.300 -0.695 0.000 1.047 89 R HN 0.552 nan 8.270 nan 0.000 0.468 90 L N 4.566 125.838 121.223 0.083 0.000 2.462 90 L HA 0.062 4.356 4.340 -0.076 0.000 0.272 90 L C 0.493 177.352 176.870 -0.017 0.000 1.166 90 L CA 0.901 55.679 54.840 -0.104 0.000 0.880 90 L CB 0.487 42.328 42.059 -0.365 0.000 1.142 90 L HN 0.798 nan 8.230 nan 0.000 0.473 91 I N 2.567 123.178 120.570 0.068 0.000 3.718 91 I HA 0.174 4.298 4.170 -0.076 0.000 0.297 91 I C -0.293 175.921 176.117 0.163 0.000 1.220 91 I CA 0.020 61.437 61.300 0.196 0.000 1.381 91 I CB 0.319 38.490 38.000 0.286 0.000 1.238 91 I HN 0.875 nan 8.210 nan 0.000 0.448 92 Q N 0.484 120.337 119.800 0.088 0.000 2.522 92 Q HA 0.406 4.701 4.340 -0.076 0.000 0.285 92 Q C -1.174 174.881 176.000 0.092 0.000 0.982 92 Q CA -0.798 55.074 55.803 0.115 0.000 0.805 92 Q CB 1.492 30.256 28.738 0.044 0.000 1.457 92 Q HN 0.174 nan 8.270 nan 0.000 0.394 93 F N -0.959 119.048 119.950 0.094 0.000 2.593 93 F HA 0.922 5.407 4.527 -0.070 0.000 0.320 93 F C -0.683 175.075 175.800 -0.070 0.000 1.060 93 F CA -0.598 57.352 58.000 -0.083 0.000 0.940 93 F CB 1.893 40.803 39.000 -0.150 0.000 1.268 93 F HN 0.886 nan 8.300 nan 0.000 0.475 94 H N -0.761 118.370 119.070 0.102 0.000 2.918 94 H HA 0.616 5.131 4.556 -0.070 0.000 0.303 94 H C -2.320 172.861 175.328 -0.246 0.000 1.380 94 H CA -1.108 54.867 56.048 -0.121 0.000 1.134 94 H CB 1.655 31.359 29.762 -0.097 0.000 1.842 94 H HN 0.668 nan 8.280 nan 0.000 0.533 95 F N -0.153 119.791 119.950 -0.009 0.000 2.620 95 F HA 0.476 4.953 4.527 -0.083 0.000 0.320 95 F C 0.034 175.896 175.800 0.104 0.000 1.069 95 F CA -0.682 57.385 58.000 0.112 0.000 0.953 95 F CB 2.051 41.123 39.000 0.120 0.000 1.322 95 F HN 0.425 nan 8.300 nan 0.000 0.479 96 H N 0.129 119.476 119.070 0.461 0.000 2.538 96 H HA 0.406 4.921 4.556 -0.068 0.000 0.353 96 H C -1.468 174.161 175.328 0.501 0.000 1.109 96 H CA -0.888 55.327 56.048 0.280 0.000 1.192 96 H CB 2.273 32.165 29.762 0.216 0.000 1.555 96 H HN 0.817 nan 8.280 nan 0.000 0.518 97 W N 1.339 122.871 121.300 0.387 0.000 3.042 97 W HA 0.670 5.273 4.660 -0.095 0.000 0.342 97 W C -0.909 175.828 176.519 0.363 0.000 1.240 97 W CA -1.325 56.227 57.345 0.345 0.000 1.166 97 W CB 0.534 30.223 29.460 0.382 0.000 1.469 97 W HN 0.694 nan 8.180 nan 0.000 0.579 98 G N -0.191 108.916 108.800 0.513 0.000 2.601 98 G HA2 0.424 4.338 3.960 -0.076 0.000 0.317 98 G HA3 0.424 4.338 3.960 -0.076 0.000 0.317 98 G C 0.287 175.428 174.900 0.401 0.000 1.246 98 G CA -0.419 44.926 45.100 0.409 0.000 1.012 98 G HN 0.930 nan 8.290 nan 0.000 0.494 99 S N -1.354 114.531 115.700 0.308 0.000 2.496 99 S HA 0.240 4.665 4.470 -0.076 0.000 0.224 99 S C 0.671 175.378 174.600 0.179 0.000 0.996 99 S CA 0.243 58.583 58.200 0.234 0.000 0.927 99 S CB -0.294 63.022 63.200 0.193 0.000 0.774 99 S HN 0.309 nan 8.310 nan 0.000 0.524 100 L N 0.531 121.854 121.223 0.167 0.000 2.376 100 L HA 0.487 4.781 4.340 -0.076 0.000 0.258 100 L C -0.129 176.800 176.870 0.098 0.000 1.013 100 L CA -0.852 54.055 54.840 0.112 0.000 0.822 100 L CB 1.568 43.682 42.059 0.092 0.000 1.388 100 L HN -0.207 nan 8.230 nan 0.000 0.413 101 D N 1.004 121.442 120.400 0.062 0.000 2.310 101 D HA -0.057 4.537 4.640 -0.076 0.000 0.212 101 D C 1.678 177.992 176.300 0.023 0.000 0.965 101 D CA 1.122 55.152 54.000 0.049 0.000 0.879 101 D CB 0.131 40.948 40.800 0.028 0.000 0.921 101 D HN 0.804 nan 8.370 nan 0.000 0.510 102 G N 0.126 108.930 108.800 0.006 0.000 3.026 102 G HA2 -0.017 3.897 3.960 -0.076 0.000 0.208 102 G HA3 -0.017 3.897 3.960 -0.076 0.000 0.208 102 G C 0.471 175.327 174.900 -0.074 0.000 1.169 102 G CA -0.018 45.059 45.100 -0.037 0.000 0.788 102 G HN 0.341 nan 8.290 nan 0.000 0.533 103 Q N -3.259 116.504 119.800 -0.062 0.000 2.534 103 Q HA 0.626 4.920 4.340 -0.076 0.000 0.290 103 Q C 0.091 175.977 176.000 -0.191 0.000 0.991 103 Q CA -0.539 55.138 55.803 -0.210 0.000 0.783 103 Q CB 1.591 30.236 28.738 -0.153 0.000 1.470 103 Q HN 0.319 nan 8.270 nan 0.000 0.406 104 G N 0.529 109.007 108.800 -0.536 0.000 3.505 104 G HA2 -0.148 3.766 3.960 -0.076 0.000 0.210 104 G HA3 -0.148 3.766 3.960 -0.076 0.000 0.210 104 G C 0.046 174.819 174.900 -0.212 0.000 1.047 104 G CA 0.095 45.038 45.100 -0.262 0.000 0.884 104 G HN 1.082 nan 8.290 nan 0.000 0.434 105 S N 0.589 116.206 115.700 -0.139 0.000 2.593 105 S HA 0.571 4.995 4.470 -0.076 0.000 0.269 105 S C 0.842 175.440 174.600 -0.004 0.000 1.334 105 S CA 0.612 58.883 58.200 0.117 0.000 1.015 105 S CB 2.044 65.473 63.200 0.382 0.000 0.912 105 S HN 0.382 nan 8.310 nan 0.000 0.541 106 E N 0.824 121.105 120.200 0.136 0.000 2.065 106 E HA 0.020 4.324 4.350 -0.076 0.000 0.191 106 E C -0.120 176.460 176.600 -0.033 0.000 0.960 106 E CA 0.496 56.929 56.400 0.056 0.000 0.824 106 E CB -0.234 29.442 29.700 -0.039 0.000 0.793 106 E HN 0.786 nan 8.360 nan 0.000 0.459 107 H N 0.815 119.976 119.070 0.152 0.000 2.707 107 H HA 0.110 4.620 4.556 -0.076 0.000 0.359 107 H C 0.174 175.659 175.328 0.263 0.000 1.113 107 H CA 0.500 56.656 56.048 0.179 0.000 1.422 107 H CB 0.795 30.687 29.762 0.217 0.000 1.443 107 H HN 0.049 nan 8.280 nan 0.000 0.591 108 T N -1.004 113.681 114.554 0.217 0.000 2.916 108 T HA 0.638 4.942 4.350 -0.076 0.000 0.292 108 T C -0.835 173.853 174.700 -0.021 0.000 1.055 108 T CA -1.030 61.101 62.100 0.052 0.000 1.009 108 T CB 1.287 70.130 68.868 -0.041 0.000 1.118 108 T HN 0.286 nan 8.240 nan 0.000 0.497 109 V N 2.178 122.026 119.914 -0.109 0.000 2.376 109 V HA 0.351 4.425 4.120 -0.076 0.000 0.287 109 V C -0.573 175.455 176.094 -0.109 0.000 1.015 109 V CA -0.780 61.434 62.300 -0.144 0.000 0.834 109 V CB 0.896 32.665 31.823 -0.090 0.000 1.001 109 V HN 1.109 nan 8.190 nan 0.000 0.428 110 D N 4.776 125.116 120.400 -0.099 0.000 2.692 110 D HA -0.194 4.400 4.640 -0.076 0.000 0.233 110 D C 1.087 177.349 176.300 -0.064 0.000 1.172 110 D CA 1.026 54.997 54.000 -0.048 0.000 0.636 110 D CB -0.454 40.351 40.800 0.009 0.000 1.028 110 D HN 0.874 nan 8.370 nan 0.000 0.419 111 K N -2.823 117.530 120.400 -0.080 0.000 3.529 111 K HA -0.273 4.001 4.320 -0.076 0.000 0.313 111 K C 0.603 177.133 176.600 -0.118 0.000 1.316 111 K CA 1.290 57.528 56.287 -0.082 0.000 0.988 111 K CB -1.206 31.256 32.500 -0.062 0.000 1.252 111 K HN 0.546 nan 8.250 nan 0.000 0.438 112 K N 2.467 122.773 120.400 -0.156 0.000 2.339 112 K HA 0.120 4.394 4.320 -0.076 0.000 0.286 112 K C -0.344 176.073 176.600 -0.306 0.000 1.050 112 K CA 0.079 56.215 56.287 -0.252 0.000 0.956 112 K CB 0.547 32.851 32.500 -0.327 0.000 0.990 112 K HN -0.013 nan 8.250 nan 0.000 0.475 113 K N 3.353 123.568 120.400 -0.308 0.000 2.156 113 K HA 0.192 4.467 4.320 -0.076 0.000 0.271 113 K C -0.880 175.504 176.600 -0.361 0.000 0.995 113 K CA -0.561 55.562 56.287 -0.273 0.000 0.890 113 K CB 0.872 33.213 32.500 -0.266 0.000 1.073 113 K HN 0.395 nan 8.250 nan 0.000 0.454 114 Y N -0.291 119.929 120.300 -0.134 0.000 2.519 114 Y HA 0.236 4.739 4.550 -0.077 0.000 0.324 114 Y C 1.287 177.195 175.900 0.012 0.000 1.214 114 Y CA -0.356 57.719 58.100 -0.041 0.000 1.260 114 Y CB 1.274 39.757 38.460 0.039 0.000 1.311 114 Y HN 0.723 nan 8.280 nan 0.000 0.505 115 A N 0.804 123.768 122.820 0.241 0.000 2.015 115 A HA 0.390 4.665 4.320 -0.076 0.000 0.219 115 A C 0.734 178.477 177.584 0.266 0.000 1.163 115 A CA 1.565 53.712 52.037 0.182 0.000 0.646 115 A CB -0.497 18.589 19.000 0.143 0.000 0.806 115 A HN 0.744 nan 8.150 nan 0.000 0.448 116 A N -1.607 121.419 122.820 0.344 0.000 2.586 116 A HA 0.650 4.924 4.320 -0.076 0.000 0.290 116 A C -1.078 176.773 177.584 0.445 0.000 1.086 116 A CA -0.311 51.992 52.037 0.443 0.000 0.665 116 A CB 0.691 20.018 19.000 0.545 0.000 1.279 116 A HN 0.187 nan 8.150 nan 0.000 0.423 117 E N 0.353 120.821 120.200 0.446 0.000 2.260 117 E HA 0.490 4.794 4.350 -0.076 0.000 0.266 117 E C -1.837 174.870 176.600 0.177 0.000 0.887 117 E CA -0.662 55.906 56.400 0.281 0.000 0.777 117 E CB 1.522 31.347 29.700 0.209 0.000 1.205 117 E HN 0.678 nan 8.360 nan 0.000 0.414 118 L N 5.157 126.434 121.223 0.091 0.000 2.290 118 L HA 0.313 4.607 4.340 -0.076 0.000 0.284 118 L C -1.256 175.571 176.870 -0.073 0.000 1.078 118 L CA 0.123 54.832 54.840 -0.218 0.000 0.815 118 L CB 0.536 42.434 42.059 -0.268 0.000 1.162 118 L HN 0.605 nan 8.230 nan 0.000 0.435 119 H N 5.791 124.722 119.070 -0.232 0.000 2.551 119 H HA 0.433 4.942 4.556 -0.077 0.000 0.321 119 H C -0.969 174.191 175.328 -0.281 0.000 1.028 119 H CA -0.913 55.010 56.048 -0.210 0.000 1.215 119 H CB 1.160 30.788 29.762 -0.224 0.000 1.414 119 H HN 0.483 nan 8.280 nan 0.000 0.480 120 L N 4.711 125.915 121.223 -0.032 0.000 2.262 120 L HA 0.250 4.545 4.340 -0.076 0.000 0.288 120 L C -0.408 176.315 176.870 -0.246 0.000 1.035 120 L CA -0.632 54.139 54.840 -0.115 0.000 0.820 120 L CB 1.101 43.130 42.059 -0.050 0.000 1.204 120 L HN 0.365 nan 8.230 nan 0.000 0.424 121 V N 2.853 122.620 119.914 -0.246 0.000 2.407 121 V HA 0.375 4.450 4.120 -0.076 0.000 0.278 121 V C -0.421 175.569 176.094 -0.174 0.000 1.037 121 V CA -0.588 61.652 62.300 -0.100 0.000 0.900 121 V CB 0.831 32.718 31.823 0.107 0.000 0.983 121 V HN 0.656 nan 8.190 nan 0.000 0.459 122 H N 3.442 122.604 119.070 0.154 0.000 2.768 122 H HA 0.653 5.165 4.556 -0.073 0.000 0.371 122 H C -0.829 174.735 175.328 0.394 0.000 1.151 122 H CA -0.640 55.527 56.048 0.200 0.000 1.165 122 H CB 1.760 31.590 29.762 0.113 0.000 1.722 122 H HN 0.788 nan 8.280 nan 0.000 0.543 123 W N 1.239 122.772 121.300 0.390 0.000 2.761 123 W HA 0.421 5.035 4.660 -0.077 0.000 0.340 123 W C -0.816 175.703 176.519 0.000 0.000 1.072 123 W CA -0.947 56.551 57.345 0.255 0.000 1.215 123 W CB 0.978 30.580 29.460 0.238 0.000 1.420 123 W HN 0.460 nan 8.180 nan 0.000 0.519 124 N N 3.205 121.870 118.700 -0.058 0.000 2.427 124 N HA 0.001 4.695 4.740 -0.076 0.000 0.269 124 N C 0.629 176.050 175.510 -0.147 0.000 1.235 124 N CA 0.569 53.256 53.050 -0.605 0.000 0.934 124 N CB 0.789 38.937 38.487 -0.565 0.000 1.121 124 N HN 0.534 nan 8.380 nan 0.000 0.480 128 Y N 1.731 122.085 120.300 0.089 0.000 2.466 128 Y HA 0.355 4.859 4.550 -0.076 0.000 0.272 128 Y C 1.858 177.801 175.900 0.072 0.000 1.169 128 Y CA 0.703 58.840 58.100 0.061 0.000 1.285 128 Y CB 0.919 39.393 38.460 0.022 0.000 1.078 128 Y HN 0.495 nan 8.280 nan 0.000 0.523 129 G N 0.454 109.436 108.800 0.304 0.000 2.498 129 G HA2 -0.332 3.583 3.960 -0.076 0.000 0.229 129 G HA3 -0.332 3.583 3.960 -0.076 0.000 0.229 129 G C -0.074 174.859 174.900 0.055 0.000 1.156 129 G CA 0.572 45.803 45.100 0.219 0.000 0.680 129 G HN 0.514 nan 8.290 nan 0.000 0.512 130 D N -1.924 118.321 120.400 -0.259 0.000 2.596 130 D HA 0.582 5.177 4.640 -0.076 0.000 0.262 130 D C 0.588 176.342 176.300 -0.911 0.000 1.210 130 D CA -0.357 53.194 54.000 -0.747 0.000 0.873 130 D CB 0.066 40.671 40.800 -0.325 0.000 1.408 130 D HN 0.250 nan 8.370 nan 0.000 0.441 131 F N 0.958 120.167 119.950 -1.236 0.000 2.095 131 F HA 0.057 4.541 4.527 -0.072 0.000 0.298 131 F C 2.167 177.740 175.800 -0.378 0.000 1.104 131 F CA 2.441 59.917 58.000 -0.873 0.000 1.232 131 F CB -0.459 38.139 39.000 -0.670 0.000 0.987 131 F HN 0.516 nan 8.300 nan 0.000 0.475 132 G N 0.323 108.979 108.800 -0.239 0.000 2.442 132 G HA2 -0.229 3.685 3.960 -0.076 0.000 0.219 132 G HA3 -0.229 3.685 3.960 -0.076 0.000 0.219 132 G C 1.736 176.484 174.900 -0.254 0.000 1.141 132 G CA 0.720 45.700 45.100 -0.200 0.000 0.763 132 G HN 0.196 nan 8.290 nan 0.000 0.554 133 K N 0.790 121.046 120.400 -0.239 0.000 2.116 133 K HA 0.211 4.486 4.320 -0.076 0.000 0.203 133 K C 2.876 179.288 176.600 -0.313 0.000 1.052 133 K CA 0.957 57.119 56.287 -0.208 0.000 0.952 133 K CB -0.763 31.674 32.500 -0.106 0.000 0.729 133 K HN 0.231 nan 8.250 nan 0.000 0.446 134 A N 1.638 124.281 122.820 -0.295 0.000 1.908 134 A HA -0.153 4.121 4.320 -0.076 0.000 0.218 134 A C 2.273 179.634 177.584 -0.371 0.000 1.181 134 A CA 2.184 54.058 52.037 -0.271 0.000 0.627 134 A CB -0.942 18.047 19.000 -0.017 0.000 0.818 134 A HN 0.156 nan 8.150 nan 0.000 0.445 135 V N -2.545 117.084 119.914 -0.476 0.000 3.078 135 V HA -0.197 3.877 4.120 -0.076 0.000 0.265 135 V C 1.609 177.545 176.094 -0.263 0.000 1.122 135 V CA 2.011 64.077 62.300 -0.390 0.000 1.141 135 V CB -1.131 30.421 31.823 -0.453 0.000 0.735 135 V HN 0.638 nan 8.190 nan 0.000 0.498 136 Q N 0.069 119.701 119.800 -0.280 0.000 2.403 136 Q HA 0.192 4.487 4.340 -0.076 0.000 0.203 136 Q C 0.081 175.936 176.000 -0.241 0.000 0.932 136 Q CA 0.150 55.821 55.803 -0.220 0.000 0.945 136 Q CB 0.237 28.857 28.738 -0.196 0.000 1.045 136 Q HN 0.660 nan 8.270 nan 0.000 0.511 137 Q N -0.355 119.259 119.800 -0.310 0.000 2.345 137 Q HA 0.226 4.521 4.340 -0.076 0.000 0.268 137 Q C -2.044 173.872 176.000 -0.140 0.000 1.054 137 Q CA -2.262 53.355 55.803 -0.310 0.000 0.835 137 Q CB 1.316 29.625 28.738 -0.715 0.000 1.339 137 Q HN -0.120 nan 8.270 nan 0.000 0.447 138 P HA -0.120 nan 4.420 nan 0.000 0.220 138 P C 0.141 177.468 177.300 0.044 0.000 1.148 138 P CA 1.307 64.408 63.100 0.002 0.000 0.803 138 P CB 0.313 32.027 31.700 0.022 0.000 0.782 139 D N -1.991 118.467 120.400 0.097 0.000 2.696 139 D HA 0.162 4.757 4.640 -0.076 0.000 0.269 139 D C 1.476 177.953 176.300 0.296 0.000 1.319 139 D CA -0.468 53.645 54.000 0.188 0.000 0.826 139 D CB -0.854 40.074 40.800 0.214 0.000 1.086 139 D HN 0.016 nan 8.370 nan 0.000 0.481 140 G N 0.249 109.148 108.800 0.165 0.000 2.403 140 G HA2 0.096 4.010 3.960 -0.076 0.000 0.216 140 G HA3 0.096 4.010 3.960 -0.076 0.000 0.216 140 G C 0.644 175.708 174.900 0.273 0.000 1.154 140 G CA 0.286 45.484 45.100 0.164 0.000 0.784 140 G HN 0.288 nan 8.290 nan 0.000 0.538 141 L N -0.048 121.314 121.223 0.231 0.000 2.341 141 L HA 0.733 5.027 4.340 -0.076 0.000 0.267 141 L C -0.627 176.312 176.870 0.115 0.000 1.009 141 L CA -1.086 53.902 54.840 0.246 0.000 0.819 141 L CB 2.398 44.496 42.059 0.065 0.000 1.323 141 L HN 0.069 nan 8.230 nan 0.000 0.425 142 A N 2.193 125.031 122.820 0.030 0.000 2.357 142 A HA 0.715 4.989 4.320 -0.076 0.000 0.295 142 A C -1.028 176.445 177.584 -0.185 0.000 1.121 142 A CA -0.436 51.410 52.037 -0.317 0.000 0.742 142 A CB 1.461 20.009 19.000 -0.753 0.000 1.181 142 A HN 0.341 nan 8.150 nan 0.000 0.454 143 V N 3.256 122.891 119.914 -0.465 0.000 2.398 143 V HA 0.363 4.438 4.120 -0.076 0.000 0.286 143 V C -0.386 175.532 176.094 -0.294 0.000 1.026 143 V CA -0.566 61.446 62.300 -0.480 0.000 0.868 143 V CB 1.314 32.465 31.823 -1.120 0.000 0.982 143 V HN 0.789 nan 8.190 nan 0.000 0.443 144 L N 4.993 126.191 121.223 -0.043 0.000 2.278 144 L HA 0.718 5.012 4.340 -0.076 0.000 0.287 144 L C 0.677 177.606 176.870 0.097 0.000 1.072 144 L CA 0.486 55.339 54.840 0.022 0.000 0.819 144 L CB 0.711 42.824 42.059 0.090 0.000 1.176 144 L HN 0.752 nan 8.230 nan 0.000 0.435 145 G N 6.305 115.198 108.800 0.154 0.000 2.343 145 G HA2 0.629 4.544 3.960 -0.076 0.000 0.319 145 G HA3 0.629 4.544 3.960 -0.076 0.000 0.319 145 G C -0.880 173.985 174.900 -0.059 0.000 1.126 145 G CA -0.382 44.839 45.100 0.202 0.000 0.889 145 G HN 0.561 nan 8.290 nan 0.000 0.457 146 I N 1.872 122.388 120.570 -0.090 0.000 2.478 146 I HA 0.293 4.418 4.170 -0.076 0.000 0.287 146 I C -0.796 175.230 176.117 -0.151 0.000 1.042 146 I CA -0.669 60.548 61.300 -0.138 0.000 1.067 146 I CB 1.992 39.976 38.000 -0.027 0.000 1.233 146 I HN 0.246 nan 8.210 nan 0.000 0.431 147 F N 6.094 126.029 119.950 -0.026 0.000 2.429 147 F HA 0.356 4.837 4.527 -0.076 0.000 0.348 147 F C -0.023 175.733 175.800 -0.074 0.000 1.109 147 F CA -0.258 57.643 58.000 -0.165 0.000 1.232 147 F CB 0.578 39.123 39.000 -0.757 0.000 1.157 147 F HN 0.157 nan 8.300 nan 0.000 0.564 148 L N 3.348 124.726 121.223 0.260 0.000 2.333 148 L HA 0.446 4.740 4.340 -0.076 0.000 0.280 148 L C -0.383 176.650 176.870 0.272 0.000 1.004 148 L CA -0.701 54.279 54.840 0.234 0.000 0.820 148 L CB 1.752 43.967 42.059 0.260 0.000 1.247 148 L HN 0.598 nan 8.230 nan 0.000 0.416 149 K N 1.837 122.375 120.400 0.230 0.000 2.281 149 K HA 0.821 5.096 4.320 -0.076 0.000 0.242 149 K C -1.161 175.511 176.600 0.119 0.000 0.971 149 K CA -0.921 55.506 56.287 0.233 0.000 0.834 149 K CB 1.938 34.604 32.500 0.277 0.000 1.181 149 K HN 0.157 nan 8.250 nan 0.000 0.435 150 V N 1.830 121.793 119.914 0.082 0.000 2.461 150 V HA 0.516 4.591 4.120 -0.076 0.000 0.275 150 V C 0.492 176.604 176.094 0.030 0.000 1.047 150 V CA 0.620 62.939 62.300 0.033 0.000 0.955 150 V CB 0.359 32.191 31.823 0.015 0.000 0.988 150 V HN 1.092 nan 8.190 nan 0.000 0.471 151 G N 3.553 112.364 108.800 0.018 0.000 3.218 151 G HA2 0.232 4.147 3.960 -0.076 0.000 0.143 151 G HA3 0.232 4.147 3.960 -0.076 0.000 0.143 151 G C -0.238 174.666 174.900 0.007 0.000 1.220 151 G CA -0.078 45.032 45.100 0.017 0.000 1.382 151 G HN 0.559 nan 8.290 nan 0.000 0.682 152 S N 0.807 116.515 115.700 0.012 0.000 2.585 152 S HA 0.579 5.003 4.470 -0.076 0.000 0.273 152 S C 0.651 175.255 174.600 0.005 0.000 1.339 152 S CA 0.195 58.399 58.200 0.008 0.000 1.028 152 S CB 1.302 64.510 63.200 0.013 0.000 0.906 152 S HN 1.231 nan 8.310 nan 0.000 0.528 153 A N 1.577 124.397 122.820 0.000 0.000 2.462 153 A HA 0.361 4.635 4.320 -0.076 0.000 0.243 153 A C 0.201 177.796 177.584 0.017 0.000 1.076 153 A CA -0.126 51.910 52.037 -0.002 0.000 0.773 153 A CB -0.044 18.953 19.000 -0.004 0.000 1.010 153 A HN 0.606 nan 8.150 nan 0.000 0.493 154 K N 3.101 123.518 120.400 0.027 0.000 2.292 154 K HA 0.447 4.722 4.320 -0.076 0.000 0.270 154 K C -2.226 174.416 176.600 0.069 0.000 1.062 154 K CA -2.054 54.266 56.287 0.055 0.000 0.916 154 K CB 1.116 33.663 32.500 0.079 0.000 1.166 154 K HN 0.302 nan 8.250 nan 0.000 0.458 155 P HA -0.106 nan 4.420 nan 0.000 0.215 155 P C 0.929 178.293 177.300 0.106 0.000 1.153 155 P CA 1.104 64.245 63.100 0.068 0.000 0.853 155 P CB 0.250 31.979 31.700 0.048 0.000 0.788 156 G N -0.446 108.424 108.800 0.117 0.000 2.470 156 G HA2 -0.210 3.705 3.960 -0.076 0.000 0.220 156 G HA3 -0.210 3.705 3.960 -0.076 0.000 0.220 156 G C 1.307 176.406 174.900 0.331 0.000 1.121 156 G CA 0.283 45.479 45.100 0.160 0.000 0.766 156 G HN 0.243 nan 8.290 nan 0.000 0.553 157 L N -0.199 121.199 121.223 0.292 0.000 2.509 157 L HA 0.290 4.584 4.340 -0.076 0.000 0.222 157 L C 2.463 179.496 176.870 0.273 0.000 1.123 157 L CA 1.017 56.062 54.840 0.342 0.000 0.856 157 L CB -0.015 42.184 42.059 0.234 0.000 0.985 157 L HN 0.174 nan 8.230 nan 0.000 0.456 158 Q N 0.314 120.237 119.800 0.206 0.000 2.124 158 Q HA -0.258 4.036 4.340 -0.076 0.000 0.202 158 Q C 2.236 178.343 176.000 0.177 0.000 0.977 158 Q CA 1.914 57.802 55.803 0.142 0.000 0.850 158 Q CB -0.136 28.660 28.738 0.096 0.000 0.901 158 Q HN 0.469 nan 8.270 nan 0.000 0.429 159 K N -1.148 119.418 120.400 0.276 0.000 2.113 159 K HA -0.140 4.134 4.320 -0.076 0.000 0.208 159 K C 1.792 178.602 176.600 0.350 0.000 1.047 159 K CA 1.455 57.941 56.287 0.332 0.000 0.928 159 K CB -0.080 32.711 32.500 0.484 0.000 0.716 159 K HN 0.111 nan 8.250 nan 0.000 0.446 160 V N 0.567 120.663 119.914 0.303 0.000 2.270 160 V HA -0.236 3.838 4.120 -0.076 0.000 0.245 160 V C 2.231 178.296 176.094 -0.048 0.000 1.043 160 V CA 1.866 64.208 62.300 0.070 0.000 1.014 160 V CB -0.380 31.534 31.823 0.151 0.000 0.645 160 V HN 0.370 nan 8.190 nan 0.000 0.447 161 V N -1.664 118.271 119.914 0.034 0.000 2.515 161 V HA -0.187 3.887 4.120 -0.076 0.000 0.250 161 V C 1.992 178.047 176.094 -0.065 0.000 1.058 161 V CA 2.201 64.482 62.300 -0.032 0.000 1.064 161 V CB -0.885 30.926 31.823 -0.021 0.000 0.675 161 V HN 0.440 nan 8.190 nan 0.000 0.461 162 D N 1.129 121.524 120.400 -0.009 0.000 2.269 162 D HA -0.063 4.532 4.640 -0.076 0.000 0.208 162 D C 2.098 178.377 176.300 -0.035 0.000 0.963 162 D CA 1.764 55.758 54.000 -0.010 0.000 0.864 162 D CB 0.139 40.962 40.800 0.038 0.000 0.936 162 D HN 0.663 nan 8.370 nan 0.000 0.505 163 V N -1.668 118.208 119.914 -0.063 0.000 3.608 163 V HA 0.080 4.155 4.120 -0.076 0.000 0.269 163 V C 2.141 178.112 176.094 -0.206 0.000 1.245 163 V CA 0.276 62.513 62.300 -0.106 0.000 1.138 163 V CB -0.715 31.052 31.823 -0.092 0.000 0.841 163 V HN 0.049 nan 8.190 nan 0.000 0.451 164 L N 0.035 121.093 121.223 -0.276 0.000 2.127 164 L HA -0.133 4.161 4.340 -0.076 0.000 0.211 164 L C 2.481 179.222 176.870 -0.215 0.000 1.089 164 L CA 1.814 56.445 54.840 -0.349 0.000 0.757 164 L CB -0.859 40.955 42.059 -0.409 0.000 0.899 164 L HN 0.304 nan 8.230 nan 0.000 0.434 165 D N -0.102 120.210 120.400 -0.146 0.000 2.190 165 D HA -0.168 4.427 4.640 -0.076 0.000 0.200 165 D C 2.306 178.553 176.300 -0.089 0.000 0.992 165 D CA 1.805 55.745 54.000 -0.099 0.000 0.854 165 D CB 0.036 40.795 40.800 -0.069 0.000 0.936 165 D HN 0.391 nan 8.370 nan 0.000 0.462 166 S N 0.078 115.720 115.700 -0.097 0.000 2.562 166 S HA -0.029 4.396 4.470 -0.076 0.000 0.221 166 S C 1.396 175.942 174.600 -0.090 0.000 0.975 166 S CA -0.169 57.984 58.200 -0.079 0.000 0.918 166 S CB -0.419 62.743 63.200 -0.062 0.000 0.772 166 S HN 0.418 nan 8.310 nan 0.000 0.531 167 I N -2.664 117.833 120.570 -0.122 0.000 3.083 167 I HA 0.518 4.642 4.170 -0.076 0.000 0.336 167 I C 0.968 177.024 176.117 -0.102 0.000 1.497 167 I CA -0.754 60.478 61.300 -0.115 0.000 0.936 167 I CB 0.457 38.368 38.000 -0.149 0.000 1.671 167 I HN -0.074 nan 8.210 nan 0.000 0.535 168 K N 1.569 121.919 120.400 -0.085 0.000 2.097 168 K HA -0.046 4.229 4.320 -0.076 0.000 0.206 168 K C 0.682 177.253 176.600 -0.049 0.000 1.049 168 K CA 1.867 58.112 56.287 -0.071 0.000 0.933 168 K CB 0.108 32.574 32.500 -0.056 0.000 0.717 168 K HN 0.711 nan 8.250 nan 0.000 0.442 169 T N -1.421 113.107 114.554 -0.043 0.000 2.940 169 T HA 0.245 4.549 4.350 -0.076 0.000 0.288 169 T C -0.635 174.043 174.700 -0.037 0.000 1.033 169 T CA -1.098 60.982 62.100 -0.034 0.000 1.033 169 T CB 1.960 70.809 68.868 -0.031 0.000 1.079 169 T HN 0.058 nan 8.240 nan 0.000 0.496 170 K N 0.321 120.697 120.400 -0.040 0.000 2.491 170 K HA 0.295 4.569 4.320 -0.076 0.000 0.279 170 K C 1.439 178.004 176.600 -0.058 0.000 1.026 170 K CA 1.353 57.604 56.287 -0.060 0.000 1.070 170 K CB -0.744 31.698 32.500 -0.096 0.000 0.887 170 K HN 1.118 nan 8.250 nan 0.000 0.481 171 G N 3.085 111.854 108.800 -0.052 0.000 2.241 171 G HA2 -0.223 3.691 3.960 -0.076 0.000 0.244 171 G HA3 -0.223 3.691 3.960 -0.076 0.000 0.244 171 G C -0.321 174.556 174.900 -0.039 0.000 0.998 171 G CA -0.047 45.026 45.100 -0.045 0.000 0.621 171 G HN 0.567 nan 8.290 nan 0.000 0.519 172 K N 1.500 121.875 120.400 -0.041 0.000 2.350 172 K HA 0.531 4.805 4.320 -0.076 0.000 0.279 172 K C 0.472 177.043 176.600 -0.049 0.000 1.027 172 K CA 0.689 56.950 56.287 -0.044 0.000 0.969 172 K CB 1.496 33.966 32.500 -0.050 0.000 0.954 172 K HN 0.776 nan 8.250 nan 0.000 0.474 173 S N -0.035 115.637 115.700 -0.048 0.000 2.595 173 S HA 0.850 5.274 4.470 -0.076 0.000 0.281 173 S C -1.189 173.382 174.600 -0.048 0.000 1.117 173 S CA -0.932 57.236 58.200 -0.053 0.000 0.873 173 S CB 2.258 65.432 63.200 -0.042 0.000 1.108 173 S HN 0.634 nan 8.310 nan 0.000 0.477 174 A N 1.162 123.951 122.820 -0.050 0.000 2.520 174 A HA 0.664 4.938 4.320 -0.076 0.000 0.298 174 A C -1.262 176.332 177.584 0.016 0.000 1.051 174 A CA -0.843 51.180 52.037 -0.023 0.000 0.690 174 A CB 0.943 19.922 19.000 -0.035 0.000 1.281 174 A HN 0.818 nan 8.150 nan 0.000 0.402 175 D N 0.451 120.873 120.400 0.037 0.000 2.472 175 D HA 0.281 4.876 4.640 -0.076 0.000 0.237 175 D C -1.085 175.311 176.300 0.160 0.000 1.141 175 D CA 1.431 55.466 54.000 0.059 0.000 0.875 175 D CB 0.618 41.435 40.800 0.028 0.000 1.192 175 D HN 0.361 nan 8.370 nan 0.000 0.450 176 F N 1.667 121.571 119.950 -0.077 0.000 3.065 176 F HA 0.074 4.562 4.527 -0.065 0.000 0.383 176 F C -0.340 175.420 175.800 -0.067 0.000 1.259 176 F CA -0.547 57.408 58.000 -0.076 0.000 1.217 176 F CB 0.443 39.366 39.000 -0.129 0.000 2.042 176 F HN 0.106 nan 8.300 nan 0.000 0.641 177 T N -0.950 113.481 114.554 -0.205 0.000 2.934 177 T HA 0.389 4.694 4.350 -0.076 0.000 0.283 177 T C 0.386 174.955 174.700 -0.218 0.000 1.005 177 T CA -0.250 61.746 62.100 -0.173 0.000 1.041 177 T CB 1.399 70.216 68.868 -0.085 0.000 1.042 177 T HN 0.494 nan 8.240 nan 0.000 0.505 178 N N -1.276 117.349 118.700 -0.124 0.000 2.741 178 N HA -0.181 4.513 4.740 -0.076 0.000 0.250 178 N C -0.985 174.475 175.510 -0.083 0.000 1.115 178 N CA 0.464 53.465 53.050 -0.081 0.000 0.724 178 N CB -1.773 36.670 38.487 -0.072 0.000 1.090 178 N HN 0.660 nan 8.380 nan 0.000 0.558 179 F N 1.491 121.303 119.950 -0.230 0.000 2.410 179 F HA 0.331 4.817 4.527 -0.068 0.000 0.348 179 F C 0.277 176.145 175.800 0.114 0.000 1.106 179 F CA -0.819 57.111 58.000 -0.115 0.000 1.163 179 F CB 0.756 39.645 39.000 -0.185 0.000 1.129 179 F HN -0.045 nan 8.300 nan 0.000 0.516 180 D N 8.447 128.416 120.400 -0.717 0.000 2.412 180 D HA 0.272 4.867 4.640 -0.076 0.000 0.224 180 D C -1.835 174.185 176.300 -0.466 0.000 1.093 180 D CA -2.339 51.437 54.000 -0.373 0.000 0.850 180 D CB 1.732 42.384 40.800 -0.247 0.000 1.046 180 D HN 0.289 nan 8.370 nan 0.000 0.507 181 P HA -0.017 nan 4.420 nan 0.000 0.234 181 P C 1.018 178.392 177.300 0.123 0.000 1.167 181 P CA 0.306 63.487 63.100 0.134 0.000 0.763 181 P CB 0.413 32.149 31.700 0.061 0.000 0.835 182 R N -0.222 120.341 120.500 0.104 0.000 2.189 182 R HA 0.016 4.310 4.340 -0.076 0.000 0.223 182 R C 2.395 178.718 176.300 0.038 0.000 1.092 182 R CA 1.176 57.339 56.100 0.104 0.000 0.989 182 R CB -0.907 29.434 30.300 0.069 0.000 0.876 182 R HN 0.223 nan 8.270 nan 0.000 0.457 183 G N 0.292 109.086 108.800 -0.010 0.000 2.776 183 G HA2 -0.102 3.812 3.960 -0.076 0.000 0.209 183 G HA3 -0.102 3.812 3.960 -0.076 0.000 0.209 183 G C 1.140 176.083 174.900 0.073 0.000 1.145 183 G CA 0.163 45.269 45.100 0.010 0.000 0.791 183 G HN 0.178 nan 8.290 nan 0.000 0.530 184 L N -0.073 121.201 121.223 0.085 0.000 2.693 184 L HA 0.388 4.682 4.340 -0.076 0.000 0.235 184 L C 0.494 177.400 176.870 0.060 0.000 1.127 184 L CA -0.199 54.697 54.840 0.094 0.000 0.914 184 L CB 0.130 42.219 42.059 0.049 0.000 1.193 184 L HN 0.055 nan 8.230 nan 0.000 0.502 185 L N 1.577 122.829 121.223 0.048 0.000 2.375 185 L HA 0.350 4.644 4.340 -0.076 0.000 0.271 185 L C -1.806 175.074 176.870 0.017 0.000 1.107 185 L CA -1.806 53.049 54.840 0.025 0.000 0.806 185 L CB 0.568 42.630 42.059 0.006 0.000 1.146 185 L HN -0.144 nan 8.230 nan 0.000 0.447 186 P HA 0.040 nan 4.420 nan 0.000 0.277 186 P C 0.170 177.461 177.300 -0.015 0.000 1.276 186 P CA -0.405 62.695 63.100 0.001 0.000 0.788 186 P CB 0.889 32.586 31.700 -0.005 0.000 1.114 187 E N -0.213 119.975 120.200 -0.019 0.000 2.046 187 E HA -0.071 4.234 4.350 -0.076 0.000 0.190 187 E C 0.510 177.084 176.600 -0.043 0.000 0.982 187 E CA 0.564 56.948 56.400 -0.027 0.000 0.800 187 E CB -0.043 29.642 29.700 -0.024 0.000 0.756 187 E HN 0.360 nan 8.360 nan 0.000 0.449 188 S N -0.379 115.286 115.700 -0.058 0.000 2.585 188 S HA 0.282 4.706 4.470 -0.076 0.000 0.277 188 S C 0.381 174.938 174.600 -0.072 0.000 1.241 188 S CA -0.666 57.486 58.200 -0.079 0.000 1.041 188 S CB 1.038 64.162 63.200 -0.126 0.000 0.987 188 S HN 0.321 nan 8.310 nan 0.000 0.512 189 L N 2.863 124.052 121.223 -0.056 0.000 2.872 189 L HA 0.316 4.610 4.340 -0.076 0.000 0.245 189 L C -0.286 176.615 176.870 0.051 0.000 1.211 189 L CA -0.328 54.505 54.840 -0.012 0.000 1.013 189 L CB -0.002 42.050 42.059 -0.011 0.000 1.326 189 L HN 0.534 nan 8.230 nan 0.000 0.525 190 D N 1.218 121.565 120.400 -0.088 0.000 2.443 190 D HA 0.220 4.814 4.640 -0.076 0.000 0.239 190 D C -0.453 175.762 176.300 -0.142 0.000 1.136 190 D CA 0.727 54.614 54.000 -0.188 0.000 0.879 190 D CB 0.683 41.150 40.800 -0.555 0.000 1.195 190 D HN 0.125 nan 8.370 nan 0.000 0.443 191 Y N -1.648 118.590 120.300 -0.102 0.000 2.609 191 Y HA 0.581 5.086 4.550 -0.076 0.000 0.336 191 Y C -1.456 174.438 175.900 -0.010 0.000 1.129 191 Y CA -1.490 56.563 58.100 -0.078 0.000 1.040 191 Y CB 0.966 39.427 38.460 0.002 0.000 1.310 191 Y HN 0.242 nan 8.280 nan 0.000 0.460 192 W N 1.179 122.741 121.300 0.438 0.000 2.570 192 W HA 0.617 5.231 4.660 -0.077 0.000 0.337 192 W C -0.609 176.159 176.519 0.416 0.000 1.067 192 W CA -0.722 56.828 57.345 0.341 0.000 1.229 192 W CB 2.304 31.926 29.460 0.270 0.000 1.355 192 W HN 0.720 nan 8.180 nan 0.000 0.555 193 T N 2.609 117.522 114.554 0.599 0.000 2.893 193 T HA 0.658 4.962 4.350 -0.076 0.000 0.293 193 T C -1.645 173.313 174.700 0.430 0.000 1.027 193 T CA -0.241 62.123 62.100 0.439 0.000 0.988 193 T CB 1.327 70.402 68.868 0.344 0.000 1.043 193 T HN 0.316 nan 8.240 nan 0.000 0.461 194 Y N 2.123 122.561 120.300 0.231 0.000 2.592 194 Y HA 0.773 5.277 4.550 -0.077 0.000 0.334 194 Y C -3.265 172.768 175.900 0.222 0.000 1.136 194 Y CA -2.672 55.542 58.100 0.190 0.000 1.042 194 Y CB 0.707 39.260 38.460 0.156 0.000 1.325 194 Y HN 0.391 nan 8.280 nan 0.000 0.457 195 P HA 0.557 nan 4.420 nan 0.000 0.285 195 P C -0.387 176.984 177.300 0.119 0.000 1.259 195 P CA 0.342 63.467 63.100 0.042 0.000 0.794 195 P CB 1.914 33.679 31.700 0.108 0.000 0.940 196 G N 1.081 109.960 108.800 0.131 0.000 2.772 196 G HA2 0.605 4.520 3.960 -0.076 0.000 0.284 196 G HA3 0.605 4.520 3.960 -0.076 0.000 0.284 196 G C -1.184 173.894 174.900 0.296 0.000 1.217 196 G CA -0.333 44.959 45.100 0.320 0.000 0.831 196 G HN 0.664 nan 8.290 nan 0.000 0.523 197 S N -1.269 114.685 115.700 0.423 0.000 2.661 197 S HA 0.734 5.158 4.470 -0.076 0.000 0.285 197 S C -0.350 174.477 174.600 0.378 0.000 1.138 197 S CA -0.747 57.626 58.200 0.289 0.000 0.855 197 S CB 1.203 64.520 63.200 0.196 0.000 1.136 197 S HN 0.701 nan 8.310 nan 0.000 0.484 198 L N 1.570 122.913 121.223 0.201 0.000 2.506 198 L HA 0.215 4.509 4.340 -0.076 0.000 0.281 198 L C 1.717 178.721 176.870 0.223 0.000 1.228 198 L CA 0.172 55.136 54.840 0.207 0.000 0.850 198 L CB 0.303 42.404 42.059 0.071 0.000 1.110 198 L HN 1.079 nan 8.230 nan 0.000 0.496 199 T N -3.671 111.059 114.554 0.293 0.000 3.069 199 T HA 0.110 4.414 4.350 -0.076 0.000 0.252 199 T C 0.490 175.322 174.700 0.220 0.000 1.053 199 T CA 0.050 62.314 62.100 0.272 0.000 0.964 199 T CB -0.216 68.831 68.868 0.299 0.000 1.005 199 T HN 0.728 nan 8.240 nan 0.000 0.532 200 T N -0.561 113.977 114.554 -0.027 0.000 2.924 200 T HA 0.652 4.956 4.350 -0.076 0.000 0.291 200 T C -3.335 170.831 174.700 -0.890 0.000 1.045 200 T CA -2.560 59.197 62.100 -0.571 0.000 1.015 200 T CB 1.499 70.115 68.868 -0.420 0.000 1.103 200 T HN -0.220 nan 8.240 nan 0.000 0.496 201 P HA 0.125 nan 4.420 nan 0.000 0.264 201 P C -1.670 175.011 177.300 -1.032 0.000 1.183 201 P CA -0.984 61.073 63.100 -1.737 0.000 0.763 201 P CB -0.008 30.003 31.700 -2.814 0.000 0.807 202 P HA 0.107 nan 4.420 nan 0.000 0.255 202 P C 0.167 177.209 177.300 -0.430 0.000 1.301 202 P CA 0.118 62.782 63.100 -0.728 0.000 0.817 202 P CB -0.015 31.522 31.700 -0.272 0.000 1.259 203 L N -2.593 118.416 121.223 -0.358 0.000 4.001 203 L HA -0.212 4.082 4.340 -0.076 0.000 0.413 203 L C 0.454 177.300 176.870 -0.041 0.000 1.185 203 L CA 0.106 54.857 54.840 -0.148 0.000 0.963 203 L CB -2.334 39.660 42.059 -0.108 0.000 1.976 203 L HN 0.093 nan 8.230 nan 0.000 0.939 204 L N 0.765 121.954 121.223 -0.056 0.000 2.514 204 L HA -0.007 4.287 4.340 -0.076 0.000 0.280 204 L C 1.293 178.169 176.870 0.010 0.000 1.223 204 L CA 0.476 55.300 54.840 -0.027 0.000 0.864 204 L CB 0.174 42.197 42.059 -0.061 0.000 1.118 204 L HN 0.169 nan 8.230 nan 0.000 0.494 205 E N 2.294 122.505 120.200 0.019 0.000 2.122 205 E HA 0.067 4.371 4.350 -0.076 0.000 0.288 205 E C 0.269 176.881 176.600 0.020 0.000 1.260 205 E CA -0.239 56.188 56.400 0.045 0.000 1.344 205 E CB 0.080 29.812 29.700 0.054 0.000 1.337 205 E HN 0.726 nan 8.360 nan 0.000 0.484 206 C N -1.489 117.811 119.300 0.000 0.000 3.525 206 C HA 0.395 4.810 4.460 -0.076 0.000 0.289 206 C C 0.428 175.400 174.990 -0.030 0.000 1.496 206 C CA -0.619 58.381 59.018 -0.030 0.000 1.804 206 C CB -0.886 26.805 27.740 -0.082 0.000 2.708 206 C HN 0.103 nan 8.230 nan 0.000 0.642 207 V N 2.221 122.109 119.914 -0.044 0.000 2.417 207 V HA 0.425 4.499 4.120 -0.076 0.000 0.291 207 V C 0.120 176.094 176.094 -0.200 0.000 1.024 207 V CA 0.321 62.513 62.300 -0.180 0.000 0.861 207 V CB 1.613 33.217 31.823 -0.366 0.000 0.985 207 V HN 0.430 nan 8.190 nan 0.000 0.436 208 T N 4.816 119.224 114.554 -0.243 0.000 2.727 208 T HA 0.271 4.575 4.350 -0.076 0.000 0.298 208 T C -0.479 173.982 174.700 -0.398 0.000 0.942 208 T CA 0.025 61.976 62.100 -0.248 0.000 0.997 208 T CB 0.029 68.770 68.868 -0.212 0.000 0.917 208 T HN 0.570 nan 8.240 nan 0.000 0.487 209 W N 3.729 124.815 121.300 -0.356 0.000 2.316 209 W HA 0.553 5.165 4.660 -0.080 0.000 0.311 209 W C -0.028 176.362 176.519 -0.214 0.000 1.217 209 W CA -0.750 56.391 57.345 -0.341 0.000 1.199 209 W CB 0.547 29.640 29.460 -0.612 0.000 1.202 209 W HN 0.458 nan 8.180 nan 0.000 0.528 210 I N 4.748 125.347 120.570 0.048 0.000 2.448 210 I HA 0.227 4.351 4.170 -0.076 0.000 0.281 210 I C -0.814 175.377 176.117 0.122 0.000 1.027 210 I CA -0.875 60.429 61.300 0.007 0.000 1.111 210 I CB 0.949 38.789 38.000 -0.266 0.000 1.236 210 I HN -0.080 nan 8.210 nan 0.000 0.452 211 V N 6.995 127.057 119.914 0.247 0.000 2.357 211 V HA 0.389 4.463 4.120 -0.076 0.000 0.284 211 V C 0.315 176.577 176.094 0.281 0.000 1.018 211 V CA -0.628 61.790 62.300 0.196 0.000 0.841 211 V CB 1.636 33.556 31.823 0.163 0.000 0.991 211 V HN 0.496 nan 8.190 nan 0.000 0.437 212 L N 4.943 126.236 121.223 0.116 0.000 2.426 212 L HA 0.267 4.562 4.340 -0.076 0.000 0.271 212 L C 1.649 178.588 176.870 0.115 0.000 1.169 212 L CA -0.285 54.600 54.840 0.077 0.000 0.836 212 L CB 0.733 42.798 42.059 0.011 0.000 1.112 212 L HN 0.807 nan 8.230 nan 0.000 0.465 213 K N 1.674 121.994 120.400 -0.134 0.000 2.167 213 K HA -0.049 4.225 4.320 -0.076 0.000 0.203 213 K C 0.653 177.257 176.600 0.007 0.000 1.052 213 K CA 0.713 56.879 56.287 -0.201 0.000 0.956 213 K CB 0.170 32.155 32.500 -0.858 0.000 0.735 213 K HN 0.576 nan 8.250 nan 0.000 0.451 214 E N 2.558 122.727 120.200 -0.051 0.000 2.130 214 E HA 0.193 4.497 4.350 -0.076 0.000 0.284 214 E C -2.322 174.304 176.600 0.044 0.000 1.018 214 E CA -3.126 53.266 56.400 -0.013 0.000 0.817 214 E CB 0.849 30.515 29.700 -0.058 0.000 1.078 214 E HN 0.108 nan 8.360 nan 0.000 0.396 215 P HA 0.151 nan 4.420 nan 0.000 0.276 215 P C -0.320 177.017 177.300 0.062 0.000 1.244 215 P CA -0.229 62.901 63.100 0.050 0.000 0.801 215 P CB 0.529 32.226 31.700 -0.006 0.000 1.006 216 I N -2.449 118.167 120.570 0.077 0.000 2.566 216 I HA 0.527 4.651 4.170 -0.076 0.000 0.303 216 I C -0.297 175.877 176.117 0.094 0.000 0.983 216 I CA -0.569 60.780 61.300 0.081 0.000 1.235 216 I CB 1.461 39.515 38.000 0.089 0.000 1.386 216 I HN 0.035 nan 8.210 nan 0.000 0.494 217 S N 3.817 119.563 115.700 0.076 0.000 2.499 217 S HA 0.614 5.039 4.470 -0.076 0.000 0.279 217 S C -0.128 174.502 174.600 0.049 0.000 1.219 217 S CA -0.686 57.553 58.200 0.066 0.000 1.062 217 S CB 1.478 64.707 63.200 0.049 0.000 0.978 217 S HN 0.632 nan 8.310 nan 0.000 0.489 218 V N 0.684 120.614 119.914 0.028 0.000 3.074 218 V HA 0.878 4.952 4.120 -0.076 0.000 0.314 218 V C 0.038 176.107 176.094 -0.041 0.000 1.117 218 V CA -1.153 61.134 62.300 -0.021 0.000 1.014 218 V CB 1.621 33.394 31.823 -0.082 0.000 1.057 218 V HN 0.831 nan 8.190 nan 0.000 0.438 219 S N 0.621 116.281 115.700 -0.066 0.000 2.652 219 S HA 0.336 4.760 4.470 -0.076 0.000 0.270 219 S C 1.309 175.854 174.600 -0.092 0.000 1.243 219 S CA 0.325 58.488 58.200 -0.061 0.000 0.999 219 S CB 1.244 64.413 63.200 -0.051 0.000 0.973 219 S HN 1.307 nan 8.310 nan 0.000 0.544 220 S N 0.697 116.358 115.700 -0.066 0.000 2.374 220 S HA -0.196 4.228 4.470 -0.076 0.000 0.227 220 S C 1.595 176.135 174.600 -0.099 0.000 1.037 220 S CA 1.966 60.124 58.200 -0.070 0.000 1.024 220 S CB -0.790 62.386 63.200 -0.040 0.000 0.861 220 S HN 0.797 nan 8.310 nan 0.000 0.456 221 E N 0.913 121.059 120.200 -0.090 0.000 2.077 221 E HA -0.106 4.198 4.350 -0.076 0.000 0.193 221 E C 2.396 178.906 176.600 -0.150 0.000 0.989 221 E CA 1.233 57.576 56.400 -0.096 0.000 0.800 221 E CB -0.226 29.434 29.700 -0.068 0.000 0.746 221 E HN 0.615 nan 8.360 nan 0.000 0.452 222 Q N -0.045 119.643 119.800 -0.186 0.000 2.020 222 Q HA -0.136 4.158 4.340 -0.076 0.000 0.202 222 Q C 2.252 177.929 176.000 -0.538 0.000 0.982 222 Q CA 1.661 57.290 55.803 -0.291 0.000 0.838 222 Q CB -0.090 28.494 28.738 -0.257 0.000 0.899 222 Q HN 0.195 nan 8.270 nan 0.000 0.423 223 V N 1.095 120.690 119.914 -0.532 0.000 2.515 223 V HA -0.211 3.863 4.120 -0.076 0.000 0.250 223 V C 2.209 178.066 176.094 -0.394 0.000 1.058 223 V CA 0.961 62.859 62.300 -0.670 0.000 1.064 223 V CB -0.468 31.133 31.823 -0.370 0.000 0.675 223 V HN 0.385 nan 8.190 nan 0.000 0.461 224 L N 0.228 121.313 121.223 -0.229 0.000 2.079 224 L HA -0.185 4.109 4.340 -0.076 0.000 0.210 224 L C 2.517 179.317 176.870 -0.117 0.000 1.081 224 L CA 1.995 56.761 54.840 -0.124 0.000 0.752 224 L CB -1.051 40.960 42.059 -0.079 0.000 0.896 224 L HN 0.414 nan 8.230 nan 0.000 0.433 225 K N -1.154 119.151 120.400 -0.157 0.000 2.148 225 K HA -0.161 4.114 4.320 -0.076 0.000 0.204 225 K C 2.040 178.600 176.600 -0.067 0.000 1.050 225 K CA 0.859 57.081 56.287 -0.108 0.000 0.942 225 K CB -0.179 32.254 32.500 -0.111 0.000 0.724 225 K HN 0.136 nan 8.250 nan 0.000 0.446 226 F N 1.739 121.438 119.950 -0.419 0.000 2.126 226 F HA -0.128 4.360 4.527 -0.065 0.000 0.299 226 F C 2.075 177.636 175.800 -0.398 0.000 1.096 226 F CA 1.159 58.737 58.000 -0.703 0.000 1.255 226 F CB -0.720 37.434 39.000 -1.410 0.000 0.997 226 F HN -0.013 nan 8.300 nan 0.000 0.479 227 R N 0.185 120.682 120.500 -0.004 0.000 2.339 227 R HA -0.052 4.243 4.340 -0.076 0.000 0.199 227 R C 1.573 177.935 176.300 0.103 0.000 1.018 227 R CA 0.407 56.617 56.100 0.184 0.000 1.036 227 R CB -0.215 30.178 30.300 0.155 0.000 0.899 227 R HN 0.286 nan 8.270 nan 0.000 0.473 228 K N 0.437 120.856 120.400 0.031 0.000 2.404 228 K HA 0.139 4.413 4.320 -0.076 0.000 0.194 228 K C 0.518 177.112 176.600 -0.009 0.000 1.023 228 K CA 0.106 56.395 56.287 0.002 0.000 1.094 228 K CB 0.300 32.784 32.500 -0.026 0.000 0.841 228 K HN 0.094 nan 8.250 nan 0.000 0.523 229 L N 0.952 122.180 121.223 0.009 0.000 2.475 229 L HA 0.092 4.386 4.340 -0.076 0.000 0.253 229 L C 0.122 176.966 176.870 -0.042 0.000 1.198 229 L CA -0.159 54.676 54.840 -0.008 0.000 0.814 229 L CB 0.410 42.502 42.059 0.056 0.000 1.134 229 L HN 0.098 nan 8.230 nan 0.000 0.478 230 N N -0.587 118.077 118.700 -0.060 0.000 2.284 230 N HA 0.253 4.947 4.740 -0.076 0.000 0.300 230 N C -0.015 175.450 175.510 -0.074 0.000 1.047 230 N CA -0.671 52.332 53.050 -0.078 0.000 0.821 230 N CB 1.707 40.180 38.487 -0.024 0.000 1.337 230 N HN 0.354 nan 8.380 nan 0.000 0.482 231 F N 0.656 120.609 119.950 0.004 0.000 2.234 231 F HA -0.090 4.369 4.527 -0.113 0.000 0.299 231 F C 1.673 177.409 175.800 -0.105 0.000 1.087 231 F CA 0.498 58.461 58.000 -0.061 0.000 1.340 231 F CB -0.312 38.666 39.000 -0.036 0.000 1.031 231 F HN 0.501 nan 8.300 nan 0.000 0.500 232 N N 0.690 119.461 118.700 0.118 0.000 2.445 232 N HA 0.208 4.903 4.740 -0.076 0.000 0.264 232 N C 0.480 175.983 175.510 -0.011 0.000 1.227 232 N CA 0.201 53.270 53.050 0.032 0.000 0.963 232 N CB 0.889 39.402 38.487 0.042 0.000 1.188 232 N HN 0.093 nan 8.380 nan 0.000 0.491 233 G N -0.547 108.231 108.800 -0.035 0.000 2.599 233 G HA2 0.070 3.985 3.960 -0.076 0.000 0.264 233 G HA3 0.070 3.985 3.960 -0.076 0.000 0.264 233 G C -0.360 174.526 174.900 -0.024 0.000 1.200 233 G CA -0.542 44.535 45.100 -0.038 0.000 0.896 233 G HN 0.738 nan 8.290 nan 0.000 0.536 234 E N -0.503 119.681 120.200 -0.026 0.000 2.415 234 E HA 0.311 4.616 4.350 -0.076 0.000 0.263 234 E C 1.330 177.921 176.600 -0.016 0.000 0.995 234 E CA 1.000 57.388 56.400 -0.020 0.000 0.915 234 E CB 0.130 29.816 29.700 -0.022 0.000 0.951 234 E HN 0.973 nan 8.360 nan 0.000 0.449 235 G N 3.640 112.433 108.800 -0.011 0.000 2.179 235 G HA2 -0.290 3.624 3.960 -0.076 0.000 0.260 235 G HA3 -0.290 3.624 3.960 -0.076 0.000 0.260 235 G C 0.033 174.931 174.900 -0.004 0.000 0.977 235 G CA 0.549 45.644 45.100 -0.008 0.000 0.641 235 G HN 0.591 nan 8.290 nan 0.000 0.533 236 E N 0.620 120.818 120.200 -0.003 0.000 2.254 236 E HA 0.506 4.810 4.350 -0.076 0.000 0.261 236 E C -2.360 174.246 176.600 0.011 0.000 1.051 236 E CA -2.155 54.246 56.400 0.002 0.000 0.902 236 E CB 0.739 30.439 29.700 0.000 0.000 1.168 236 E HN 0.093 nan 8.360 nan 0.000 0.423 237 P HA -0.080 nan 4.420 nan 0.000 0.264 237 P C -0.851 176.470 177.300 0.034 0.000 1.183 237 P CA 0.387 63.501 63.100 0.024 0.000 0.763 237 P CB 0.335 32.052 31.700 0.028 0.000 0.807 238 E N 2.563 122.783 120.200 0.033 0.000 2.299 238 E HA 0.028 4.332 4.350 -0.076 0.000 0.272 238 E C -0.597 176.040 176.600 0.061 0.000 1.043 238 E CA -0.024 56.399 56.400 0.038 0.000 0.895 238 E CB 0.245 29.960 29.700 0.025 0.000 1.011 238 E HN 0.353 nan 8.360 nan 0.000 0.432 239 E N 4.386 124.639 120.200 0.087 0.000 2.185 239 E HA 0.245 4.549 4.350 -0.076 0.000 0.261 239 E C -0.717 175.931 176.600 0.079 0.000 0.879 239 E CA -0.547 55.938 56.400 0.142 0.000 0.756 239 E CB 1.355 31.214 29.700 0.265 0.000 1.152 239 E HN 0.502 nan 8.360 nan 0.000 0.416 240 L N 3.301 124.547 121.223 0.038 0.000 2.416 240 L HA 0.218 4.513 4.340 -0.076 0.000 0.272 240 L C 0.560 177.233 176.870 -0.328 0.000 1.161 240 L CA 0.082 54.884 54.840 -0.062 0.000 0.845 240 L CB 0.427 42.494 42.059 0.013 0.000 1.119 240 L HN 0.512 nan 8.230 nan 0.000 0.464 241 M N 6.016 125.307 119.600 -0.516 0.000 2.455 241 M HA 0.324 4.758 4.480 -0.076 0.000 0.331 241 M C -0.815 175.286 176.300 -0.331 0.000 1.481 241 M CA -0.288 54.362 55.300 -1.084 0.000 1.362 241 M CB -0.085 32.177 32.600 -0.565 0.000 1.564 241 M HN 0.461 nan 8.290 nan 0.000 0.458 242 V N 1.160 120.878 119.914 -0.325 0.000 3.114 242 V HA 0.549 4.623 4.120 -0.076 0.000 0.308 242 V C -0.433 175.649 176.094 -0.019 0.000 1.168 242 V CA -0.960 61.321 62.300 -0.031 0.000 1.015 242 V CB 1.960 33.882 31.823 0.164 0.000 1.050 242 V HN 0.757 nan 8.190 nan 0.000 0.433 243 D N 2.276 122.690 120.400 0.023 0.000 2.689 243 D HA -0.156 4.438 4.640 -0.076 0.000 0.237 243 D C 0.314 176.407 176.300 -0.346 0.000 1.148 243 D CA 1.396 55.440 54.000 0.073 0.000 0.656 243 D CB -0.888 39.967 40.800 0.092 0.000 1.050 243 D HN 1.070 nan 8.370 nan 0.000 0.426 244 N N 0.370 118.781 118.700 -0.482 0.000 2.802 244 N HA 0.040 4.734 4.740 -0.076 0.000 0.288 244 N C -0.108 175.066 175.510 -0.559 0.000 1.268 244 N CA -0.492 51.872 53.050 -1.145 0.000 1.035 244 N CB -0.479 37.513 38.487 -0.825 0.000 1.353 244 N HN 0.438 nan 8.380 nan 0.000 0.522 245 W N -0.598 120.568 121.300 -0.223 0.000 2.736 245 W HA 0.526 5.140 4.660 -0.077 0.000 0.335 245 W C -0.470 176.204 176.519 0.257 0.000 1.059 245 W CA -1.111 56.315 57.345 0.136 0.000 1.226 245 W CB 0.704 30.217 29.460 0.088 0.000 1.416 245 W HN -0.136 nan 8.180 nan 0.000 0.505 246 R N 3.427 124.199 120.500 0.452 0.000 2.297 246 R HA 0.390 4.684 4.340 -0.076 0.000 0.308 246 R C -2.183 174.289 176.300 0.287 0.000 1.029 246 R CA -1.439 54.792 56.100 0.218 0.000 0.929 246 R CB 1.009 31.438 30.300 0.214 0.000 1.046 246 R HN 0.091 nan 8.270 nan 0.000 0.461 247 P HA -0.008 nan 4.420 nan 0.000 0.270 247 P C -1.042 176.313 177.300 0.092 0.000 1.223 247 P CA -0.083 63.161 63.100 0.239 0.000 0.785 247 P CB 0.582 32.340 31.700 0.097 0.000 0.923 248 A N 2.241 125.099 122.820 0.064 0.000 2.531 248 A HA 0.145 4.420 4.320 -0.076 0.000 0.236 248 A C 0.243 177.810 177.584 -0.027 0.000 1.062 248 A CA 0.289 52.314 52.037 -0.019 0.000 0.760 248 A CB -0.374 18.606 19.000 -0.033 0.000 0.995 248 A HN 0.410 nan 8.150 nan 0.000 0.501 249 Q N 0.768 120.540 119.800 -0.046 0.000 2.297 249 Q HA 0.508 4.803 4.340 -0.076 0.000 0.269 249 Q C -2.548 173.428 176.000 -0.039 0.000 1.051 249 Q CA -2.069 53.715 55.803 -0.031 0.000 0.869 249 Q CB 0.497 29.229 28.738 -0.010 0.000 1.346 249 Q HN 0.480 nan 8.270 nan 0.000 0.457 250 P HA 0.033 nan 4.420 nan 0.000 0.271 250 P C 0.433 177.717 177.300 -0.027 0.000 1.216 250 P CA -0.219 62.864 63.100 -0.028 0.000 0.771 250 P CB 0.564 32.253 31.700 -0.017 0.000 0.864 251 L N 3.522 124.719 121.223 -0.043 0.000 2.217 251 L HA -0.050 4.244 4.340 -0.076 0.000 0.211 251 L C 0.929 177.797 176.870 -0.003 0.000 1.107 251 L CA 1.440 56.252 54.840 -0.046 0.000 0.783 251 L CB -0.875 41.140 42.059 -0.074 0.000 0.919 251 L HN 0.416 nan 8.230 nan 0.000 0.442 252 K N -1.129 119.270 120.400 -0.002 0.000 1.987 252 K HA -0.325 3.949 4.320 -0.076 0.000 0.206 252 K C 0.307 176.917 176.600 0.017 0.000 1.587 252 K CA 1.445 57.738 56.287 0.011 0.000 0.589 252 K CB -1.340 31.173 32.500 0.021 0.000 0.682 252 K HN 0.170 nan 8.250 nan 0.000 0.876 253 N N 2.757 121.473 118.700 0.027 0.000 2.926 253 N HA 0.030 4.724 4.740 -0.076 0.000 0.284 253 N C -0.576 174.962 175.510 0.047 0.000 1.303 253 N CA 0.686 53.755 53.050 0.032 0.000 1.062 253 N CB -0.290 38.215 38.487 0.031 0.000 1.389 253 N HN 0.164 nan 8.380 nan 0.000 0.538 254 R N -0.220 120.310 120.500 0.050 0.000 2.740 254 R HA 0.376 4.670 4.340 -0.076 0.000 0.282 254 R C -0.459 175.878 176.300 0.062 0.000 0.969 254 R CA -0.720 55.427 56.100 0.078 0.000 0.918 254 R CB 2.031 32.406 30.300 0.125 0.000 1.175 254 R HN 0.153 nan 8.270 nan 0.000 0.464 255 Q N 2.006 121.857 119.800 0.085 0.000 2.316 255 Q HA 0.416 4.710 4.340 -0.076 0.000 0.264 255 Q C -0.990 175.079 176.000 0.115 0.000 0.987 255 Q CA -0.632 55.214 55.803 0.073 0.000 0.852 255 Q CB 1.563 30.340 28.738 0.065 0.000 1.287 255 Q HN 0.496 nan 8.270 nan 0.000 0.448 256 I N 3.608 124.230 120.570 0.087 0.000 2.395 256 I HA 0.240 4.364 4.170 -0.076 0.000 0.289 256 I C -0.269 175.946 176.117 0.164 0.000 1.023 256 I CA -0.166 61.221 61.300 0.146 0.000 1.350 256 I CB 0.985 39.010 38.000 0.041 0.000 1.409 256 I HN 0.374 nan 8.210 nan 0.000 0.507 257 K N 5.120 125.651 120.400 0.219 0.000 2.207 257 K HA 0.804 5.079 4.320 -0.076 0.000 0.255 257 K C -0.769 175.949 176.600 0.196 0.000 0.941 257 K CA -0.680 55.701 56.287 0.157 0.000 0.825 257 K CB 2.122 34.685 32.500 0.104 0.000 1.119 257 K HN 0.653 nan 8.250 nan 0.000 0.430 258 A N 0.643 123.494 122.820 0.053 0.000 2.340 258 A HA 0.333 4.607 4.320 -0.076 0.000 0.331 258 A C 0.554 177.975 177.584 -0.272 0.000 1.140 258 A CA -0.666 51.270 52.037 -0.169 0.000 0.801 258 A CB 1.052 19.787 19.000 -0.442 0.000 1.234 258 A HN 0.771 nan 8.150 nan 0.000 0.469 259 S N 0.225 115.682 115.700 -0.405 0.000 2.593 259 S HA 0.374 4.798 4.470 -0.076 0.000 0.217 259 S C 0.011 174.652 174.600 0.067 0.000 0.966 259 S CA 0.209 58.196 58.200 -0.356 0.000 0.914 259 S CB -0.852 61.774 63.200 -0.956 0.000 0.776 259 S HN 1.293 nan 8.310 nan 0.000 0.523 260 F N 0.067 120.021 119.950 0.007 0.000 2.631 260 F HA 0.844 5.325 4.527 -0.077 0.000 0.308 260 F C -0.927 174.725 175.800 -0.246 0.000 1.097 260 F CA -1.461 56.474 58.000 -0.109 0.000 0.952 260 F CB 1.044 39.914 39.000 -0.217 0.000 1.307 260 F HN 0.036 nan 8.300 nan 0.000 0.450 261 K N 0.000 120.103 120.400 -0.495 0.000 2.780 261 K HA 0.000 4.274 4.320 -0.076 0.000 0.191 261 K CA 0.000 55.973 56.287 -0.523 0.000 0.838 261 K CB 0.000 32.001 32.500 -0.831 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543