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 1g52_1_A 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 0.000 175.381 175.328 0.088 0.000 0.993 3 H CA 0.000 56.071 56.048 0.038 0.000 1.023 3 H CB 0.000 29.776 29.762 0.023 0.000 1.292 4 H N 2.429 121.608 119.070 0.183 0.000 2.897 4 H HA -0.006 4.504 4.556 -0.077 0.000 0.347 4 H C 0.200 175.553 175.328 0.042 0.000 1.068 4 H CA 0.384 56.469 56.048 0.062 0.000 1.426 4 H CB 0.324 30.019 29.762 -0.111 0.000 1.410 4 H HN 0.471 nan 8.280 nan 0.000 0.597 5 W N 4.387 125.430 121.300 -0.427 0.000 2.148 5 W HA 0.405 5.035 4.660 -0.050 0.000 0.347 5 W C -0.639 175.778 176.519 -0.171 0.000 1.288 5 W CA -0.038 57.131 57.345 -0.293 0.000 1.252 5 W CB -0.138 28.950 29.460 -0.621 0.000 1.156 5 W HN 0.685 nan 8.180 nan 0.000 0.580 6 G N 1.360 110.261 108.800 0.169 0.000 2.677 6 G HA2 0.412 4.316 3.960 -0.093 0.000 0.283 6 G HA3 0.412 4.316 3.960 -0.093 0.000 0.283 6 G C -1.810 173.053 174.900 -0.061 0.000 1.221 6 G CA -0.734 44.306 45.100 -0.099 0.000 0.851 6 G HN 0.468 nan 8.290 nan 0.000 0.504 7 Y N 0.608 120.894 120.300 -0.024 0.000 2.641 7 Y HA 0.447 4.933 4.550 -0.106 0.000 0.248 7 Y C 1.536 177.380 175.900 -0.093 0.000 1.170 7 Y CA -0.166 57.927 58.100 -0.012 0.000 1.201 7 Y CB 1.037 39.489 38.460 -0.014 0.000 1.232 7 Y HN 0.658 nan 8.280 nan 0.000 0.537 8 G N 0.045 108.846 108.800 0.003 0.000 2.588 8 G HA2 0.139 4.043 3.960 -0.093 0.000 0.281 8 G HA3 0.139 4.043 3.960 -0.093 0.000 0.281 8 G C 0.839 175.726 174.900 -0.021 0.000 1.236 8 G CA -0.327 44.773 45.100 0.000 0.000 0.969 8 G HN 0.093 nan 8.290 nan 0.000 0.504 9 K N -0.961 119.405 120.400 -0.057 0.000 2.103 9 K HA -0.115 4.149 4.320 -0.093 0.000 0.207 9 K C 1.897 178.332 176.600 -0.276 0.000 1.048 9 K CA 1.807 57.987 56.287 -0.178 0.000 0.930 9 K CB -0.331 32.000 32.500 -0.282 0.000 0.716 9 K HN 0.648 nan 8.250 nan 0.000 0.444 10 H N -1.411 117.622 119.070 -0.062 0.000 2.575 10 H HA 0.172 4.671 4.556 -0.096 0.000 0.267 10 H C 0.125 175.124 175.328 -0.549 0.000 0.966 10 H CA 0.706 56.596 56.048 -0.264 0.000 1.165 10 H CB 0.301 29.981 29.762 -0.137 0.000 1.433 10 H HN 0.379 nan 8.280 nan 0.000 0.544 11 N N -0.625 117.970 118.700 -0.175 0.000 2.167 11 N HA 0.100 4.784 4.740 -0.093 0.000 0.234 11 N C 0.653 176.271 175.510 0.180 0.000 1.312 11 N CA 0.179 53.206 53.050 -0.039 0.000 0.861 11 N CB -0.062 38.456 38.487 0.052 0.000 1.217 11 N HN 0.142 nan 8.380 nan 0.000 0.504 12 G N 1.363 110.224 108.800 0.101 0.000 2.611 12 G HA2 0.291 4.195 3.960 -0.093 0.000 0.273 12 G HA3 0.291 4.195 3.960 -0.093 0.000 0.273 12 G C -1.454 173.110 174.900 -0.560 0.000 1.305 12 G CA -1.096 43.973 45.100 -0.051 0.000 1.010 12 G HN -0.081 nan 8.290 nan 0.000 0.509 13 P HA -0.187 nan 4.420 nan 0.000 0.218 13 P C 1.775 178.570 177.300 -0.843 0.000 1.152 13 P CA 1.769 63.769 63.100 -1.834 0.000 0.857 13 P CB 0.151 31.159 31.700 -1.153 0.000 0.787 14 E N -1.490 118.442 120.200 -0.446 0.000 2.409 14 E HA -0.203 4.091 4.350 -0.093 0.000 0.198 14 E C 1.298 177.807 176.600 -0.152 0.000 1.024 14 E CA 1.372 57.618 56.400 -0.258 0.000 0.861 14 E CB -1.185 28.354 29.700 -0.269 0.000 0.788 14 E HN 0.500 nan 8.360 nan 0.000 0.521 15 H N -1.556 117.476 119.070 -0.063 0.000 2.654 15 H HA 0.066 4.567 4.556 -0.091 0.000 0.264 15 H C 1.048 176.441 175.328 0.109 0.000 0.954 15 H CA 0.060 56.126 56.048 0.029 0.000 1.199 15 H CB 0.034 29.833 29.762 0.061 0.000 1.446 15 H HN 0.166 nan 8.280 nan 0.000 0.516 16 W N 2.037 123.410 121.300 0.122 0.000 2.331 16 W HA -0.172 4.433 4.660 -0.092 0.000 0.291 16 W C 2.422 179.013 176.519 0.120 0.000 1.214 16 W CA 1.480 58.892 57.345 0.113 0.000 1.228 16 W CB -1.268 28.197 29.460 0.008 0.000 1.135 16 W HN 0.579 nan 8.180 nan 0.000 0.537 17 H N -0.773 118.467 119.070 0.283 0.000 2.457 17 H HA -0.047 4.453 4.556 -0.093 0.000 0.297 17 H C 1.833 177.225 175.328 0.107 0.000 1.092 17 H CA 1.890 58.038 56.048 0.168 0.000 1.309 17 H CB -0.697 29.115 29.762 0.083 0.000 1.382 17 H HN 0.039 nan 8.280 nan 0.000 0.535 18 K N 0.058 120.163 120.400 -0.492 0.000 2.097 18 K HA -0.108 4.156 4.320 -0.093 0.000 0.206 18 K C 1.161 177.648 176.600 -0.187 0.000 1.049 18 K CA 1.585 57.680 56.287 -0.321 0.000 0.933 18 K CB 0.155 32.479 32.500 -0.293 0.000 0.717 18 K HN 0.503 nan 8.250 nan 0.000 0.442 19 D N -1.046 119.219 120.400 -0.226 0.000 2.392 19 D HA 0.047 4.631 4.640 -0.093 0.000 0.206 19 D C -0.408 175.387 176.300 -0.841 0.000 1.046 19 D CA 0.525 54.210 54.000 -0.526 0.000 0.865 19 D CB 0.572 40.969 40.800 -0.671 0.000 0.969 19 D HN 0.031 nan 8.370 nan 0.000 0.509 20 F N 0.369 120.300 119.950 -0.032 0.000 2.691 20 F HA 0.307 4.777 4.527 -0.095 0.000 0.371 20 F C -1.950 173.866 175.800 0.027 0.000 1.159 20 F CA -1.986 55.993 58.000 -0.035 0.000 1.174 20 F CB 1.844 40.778 39.000 -0.110 0.000 1.419 20 F HN -0.259 nan 8.300 nan 0.000 0.514 21 P HA -0.180 nan 4.420 nan 0.000 0.218 21 P C 1.977 179.352 177.300 0.125 0.000 1.146 21 P CA 1.223 64.393 63.100 0.118 0.000 0.813 21 P CB 0.402 32.139 31.700 0.061 0.000 0.778 22 I N -1.085 119.561 120.570 0.126 0.000 2.850 22 I HA -0.203 3.911 4.170 -0.093 0.000 0.266 22 I C 1.795 177.978 176.117 0.110 0.000 1.257 22 I CA 0.512 61.872 61.300 0.100 0.000 1.465 22 I CB -0.176 37.872 38.000 0.081 0.000 1.091 22 I HN -0.090 nan 8.210 nan 0.000 0.467 23 A N 0.431 123.345 122.820 0.158 0.000 2.024 23 A HA -0.220 4.044 4.320 -0.093 0.000 0.220 23 A C 1.986 179.636 177.584 0.109 0.000 1.164 23 A CA 1.463 53.600 52.037 0.168 0.000 0.643 23 A CB -0.318 18.843 19.000 0.268 0.000 0.806 23 A HN 0.452 nan 8.150 nan 0.000 0.451 24 K N -0.072 120.380 120.400 0.087 0.000 2.570 24 K HA 0.243 4.507 4.320 -0.093 0.000 0.210 24 K C 0.935 177.557 176.600 0.036 0.000 1.048 24 K CA 0.048 56.357 56.287 0.036 0.000 1.167 24 K CB 0.448 32.950 32.500 0.004 0.000 0.892 24 K HN 0.415 nan 8.250 nan 0.000 0.480 25 G N 0.822 109.654 108.800 0.053 0.000 2.583 25 G HA2 -0.051 3.853 3.960 -0.093 0.000 0.275 25 G HA3 -0.051 3.853 3.960 -0.093 0.000 0.275 25 G C 0.582 175.509 174.900 0.046 0.000 1.342 25 G CA -0.301 44.828 45.100 0.049 0.000 1.030 25 G HN 0.119 nan 8.290 nan 0.000 0.520 26 E N -0.517 119.713 120.200 0.049 0.000 2.318 26 E HA -0.017 4.277 4.350 -0.093 0.000 0.193 26 E C 1.275 177.919 176.600 0.073 0.000 0.998 26 E CA 0.406 56.836 56.400 0.051 0.000 0.859 26 E CB 0.281 30.008 29.700 0.045 0.000 0.812 26 E HN 0.640 nan 8.360 nan 0.000 0.492 27 R N 0.811 121.366 120.500 0.092 0.000 2.738 27 R HA 0.291 4.575 4.340 -0.093 0.000 0.280 27 R C -0.158 176.240 176.300 0.163 0.000 1.456 27 R CA -0.404 55.779 56.100 0.138 0.000 1.612 27 R CB 0.426 30.811 30.300 0.142 0.000 1.286 27 R HN -0.231 nan 8.270 nan 0.000 0.660 28 Q N 0.936 120.817 119.800 0.136 0.000 2.259 28 Q HA 0.411 4.695 4.340 -0.093 0.000 0.246 28 Q C -0.444 175.647 176.000 0.152 0.000 0.920 28 Q CA -0.206 55.676 55.803 0.133 0.000 0.895 28 Q CB 2.198 30.989 28.738 0.087 0.000 1.220 28 Q HN 0.383 nan 8.270 nan 0.000 0.439 29 S N 2.192 117.981 115.700 0.147 0.000 2.638 29 S HA 0.670 5.084 4.470 -0.093 0.000 0.302 29 S C -2.334 172.239 174.600 -0.046 0.000 1.096 29 S CA -1.136 57.090 58.200 0.043 0.000 0.953 29 S CB 2.038 65.272 63.200 0.058 0.000 1.107 29 S HN 0.457 nan 8.310 nan 0.000 0.503 30 P HA 0.502 nan 4.420 nan 0.000 0.282 30 P C -0.987 176.086 177.300 -0.378 0.000 1.287 30 P CA -0.419 62.292 63.100 -0.648 0.000 0.792 30 P CB 0.622 31.789 31.700 -0.888 0.000 1.163 31 V N -4.304 115.355 119.914 -0.426 0.000 3.130 31 V HA 0.561 4.625 4.120 -0.093 0.000 0.310 31 V C -0.880 175.098 176.094 -0.194 0.000 1.158 31 V CA -1.094 61.038 62.300 -0.279 0.000 1.029 31 V CB 1.479 33.048 31.823 -0.423 0.000 1.057 31 V HN 0.446 nan 8.190 nan 0.000 0.436 32 D N 0.859 121.159 120.400 -0.167 0.000 2.264 32 D HA 0.449 5.033 4.640 -0.093 0.000 0.250 32 D C -0.373 175.811 176.300 -0.195 0.000 1.113 32 D CA -0.205 53.713 54.000 -0.136 0.000 0.871 32 D CB 1.003 41.736 40.800 -0.112 0.000 1.167 32 D HN 0.653 nan 8.370 nan 0.000 0.447 33 I N 3.536 123.968 120.570 -0.230 0.000 2.291 33 I HA 0.119 4.233 4.170 -0.093 0.000 0.290 33 I C 0.112 176.025 176.117 -0.341 0.000 1.050 33 I CA -0.528 60.540 61.300 -0.387 0.000 1.245 33 I CB 0.858 38.445 38.000 -0.688 0.000 1.405 33 I HN 0.360 nan 8.210 nan 0.000 0.478 34 D N 5.547 125.802 120.400 -0.241 0.000 2.365 34 D HA 0.023 4.607 4.640 -0.093 0.000 0.237 34 D C 1.460 177.664 176.300 -0.160 0.000 1.190 34 D CA -0.134 53.780 54.000 -0.144 0.000 0.867 34 D CB 1.342 42.102 40.800 -0.067 0.000 1.050 34 D HN 0.660 nan 8.370 nan 0.000 0.491 35 T N 1.339 115.780 114.554 -0.188 0.000 2.929 35 T HA -0.183 4.111 4.350 -0.093 0.000 0.271 35 T C 1.369 175.953 174.700 -0.194 0.000 1.085 35 T CA 1.047 63.055 62.100 -0.153 0.000 1.125 35 T CB -0.208 68.594 68.868 -0.110 0.000 0.874 35 T HN 0.486 nan 8.240 nan 0.000 0.494 36 H N 0.349 119.437 119.070 0.030 0.000 2.551 36 H HA 0.205 4.705 4.556 -0.093 0.000 0.266 36 H C 1.589 176.925 175.328 0.013 0.000 0.964 36 H CA 1.171 57.235 56.048 0.026 0.000 1.180 36 H CB 0.200 29.971 29.762 0.015 0.000 1.408 36 H HN 0.452 nan 8.280 nan 0.000 0.563 37 T N -0.021 114.580 114.554 0.079 0.000 3.001 37 T HA 0.271 4.565 4.350 -0.093 0.000 0.251 37 T C 1.081 175.796 174.700 0.025 0.000 1.040 37 T CA 0.062 62.188 62.100 0.044 0.000 0.985 37 T CB 0.275 69.154 68.868 0.017 0.000 1.011 37 T HN 0.285 nan 8.240 nan 0.000 0.509 38 A N 1.966 124.798 122.820 0.019 0.000 2.477 38 A HA 0.495 4.759 4.320 -0.093 0.000 0.246 38 A C 0.241 177.860 177.584 0.058 0.000 1.078 38 A CA -0.187 51.877 52.037 0.046 0.000 0.770 38 A CB 0.172 19.234 19.000 0.104 0.000 1.011 38 A HN 0.150 nan 8.150 nan 0.000 0.494 39 K N 2.156 122.589 120.400 0.056 0.000 2.253 39 K HA 0.285 4.549 4.320 -0.093 0.000 0.277 39 K C -0.919 175.696 176.600 0.024 0.000 1.053 39 K CA -0.402 55.910 56.287 0.042 0.000 0.892 39 K CB 0.103 32.619 32.500 0.026 0.000 1.102 39 K HN 0.541 nan 8.250 nan 0.000 0.469 40 Y N 3.744 123.989 120.300 -0.091 0.000 2.605 40 Y HA 0.148 4.641 4.550 -0.094 0.000 0.336 40 Y C -0.519 175.331 175.900 -0.085 0.000 1.111 40 Y CA -0.037 57.978 58.100 -0.142 0.000 1.422 40 Y CB 0.373 38.748 38.460 -0.142 0.000 1.193 40 Y HN 0.619 nan 8.280 nan 0.000 0.526 41 D N 8.864 128.872 120.400 -0.653 0.000 2.441 41 D HA 0.292 4.876 4.640 -0.093 0.000 0.231 41 D C -2.215 173.625 176.300 -0.767 0.000 1.073 41 D CA -2.418 51.262 54.000 -0.534 0.000 0.850 41 D CB 1.916 42.572 40.800 -0.241 0.000 1.062 41 D HN 0.346 nan 8.370 nan 0.000 0.524 42 P HA -0.070 nan 4.420 nan 0.000 0.226 42 P C 1.113 178.283 177.300 -0.216 0.000 1.153 42 P CA 0.646 63.456 63.100 -0.482 0.000 0.777 42 P CB 0.242 31.812 31.700 -0.218 0.000 0.794 43 S N -1.573 114.019 115.700 -0.181 0.000 2.562 43 S HA 0.037 4.451 4.470 -0.093 0.000 0.221 43 S C 0.752 175.314 174.600 -0.064 0.000 0.975 43 S CA -0.015 58.130 58.200 -0.091 0.000 0.918 43 S CB -1.066 62.095 63.200 -0.066 0.000 0.772 43 S HN 0.045 nan 8.310 nan 0.000 0.531 44 L N 2.935 124.105 121.223 -0.089 0.000 2.410 44 L HA 0.233 4.517 4.340 -0.093 0.000 0.273 44 L C 0.421 177.305 176.870 0.024 0.000 1.144 44 L CA -0.350 54.485 54.840 -0.009 0.000 0.863 44 L CB 0.477 42.525 42.059 -0.018 0.000 1.140 44 L HN 0.141 nan 8.230 nan 0.000 0.463 45 K N 3.860 124.296 120.400 0.059 0.000 2.107 45 K HA 0.414 4.678 4.320 -0.093 0.000 0.251 45 K C -2.303 174.361 176.600 0.108 0.000 1.012 45 K CA -1.859 54.459 56.287 0.052 0.000 0.920 45 K CB 0.123 32.638 32.500 0.024 0.000 1.033 45 K HN 0.215 nan 8.250 nan 0.000 0.478 46 P HA 0.175 nan 4.420 nan 0.000 0.274 46 P C -0.140 177.194 177.300 0.057 0.000 1.237 46 P CA -0.320 62.840 63.100 0.101 0.000 0.793 46 P CB 0.457 32.181 31.700 0.040 0.000 0.977 47 L N 0.985 122.235 121.223 0.045 0.000 2.439 47 L HA 0.226 4.510 4.340 -0.093 0.000 0.269 47 L C 0.820 177.621 176.870 -0.115 0.000 1.179 47 L CA 0.385 55.158 54.840 -0.112 0.000 0.828 47 L CB 0.503 42.448 42.059 -0.190 0.000 1.106 47 L HN 0.354 nan 8.230 nan 0.000 0.467 48 S N 2.205 117.812 115.700 -0.155 0.000 2.622 48 S HA 0.434 4.848 4.470 -0.093 0.000 0.283 48 S C -0.727 173.744 174.600 -0.214 0.000 1.197 48 S CA -0.639 57.473 58.200 -0.147 0.000 1.146 48 S CB 0.642 63.779 63.200 -0.105 0.000 1.007 48 S HN 0.269 nan 8.310 nan 0.000 0.478 49 V N 4.556 124.304 119.914 -0.277 0.000 2.348 49 V HA 0.468 4.532 4.120 -0.093 0.000 0.270 49 V C 0.435 176.299 176.094 -0.383 0.000 1.037 49 V CA -0.504 61.513 62.300 -0.472 0.000 0.872 49 V CB 1.187 32.623 31.823 -0.644 0.000 1.002 49 V HN 0.775 nan 8.190 nan 0.000 0.464 50 S N 4.721 120.260 115.700 -0.268 0.000 2.426 50 S HA 0.448 4.862 4.470 -0.093 0.000 0.236 50 S C -0.185 174.478 174.600 0.106 0.000 1.368 50 S CA -0.427 57.723 58.200 -0.083 0.000 1.154 50 S CB -0.026 63.153 63.200 -0.034 0.000 1.037 50 S HN 0.601 nan 8.310 nan 0.000 0.481 51 Y N 2.243 122.525 120.300 -0.031 0.000 2.555 51 Y HA 0.179 4.675 4.550 -0.091 0.000 0.259 51 Y C 1.808 177.701 175.900 -0.011 0.000 1.179 51 Y CA -1.211 56.872 58.100 -0.028 0.000 1.230 51 Y CB -0.151 38.284 38.460 -0.042 0.000 1.146 51 Y HN 0.646 nan 8.280 nan 0.000 0.526 52 D N -0.717 119.761 120.400 0.130 0.000 2.178 52 D HA -0.166 4.418 4.640 -0.093 0.000 0.201 52 D C 0.863 177.205 176.300 0.070 0.000 0.980 52 D CA 1.054 55.100 54.000 0.076 0.000 0.842 52 D CB 0.058 40.882 40.800 0.041 0.000 0.948 52 D HN 0.230 nan 8.370 nan 0.000 0.472 53 Q N 0.500 120.346 119.800 0.077 0.000 2.222 53 Q HA 0.338 4.622 4.340 -0.093 0.000 0.206 53 Q C 0.188 176.241 176.000 0.088 0.000 0.877 53 Q CA -0.212 55.632 55.803 0.068 0.000 0.958 53 Q CB 0.599 29.370 28.738 0.055 0.000 1.075 53 Q HN 0.336 nan 8.270 nan 0.000 0.483 54 A N 1.055 123.936 122.820 0.102 0.000 2.540 54 A HA 0.214 4.478 4.320 -0.093 0.000 0.239 54 A C 0.084 177.800 177.584 0.220 0.000 1.061 54 A CA 0.500 52.623 52.037 0.142 0.000 0.758 54 A CB 0.231 19.279 19.000 0.079 0.000 0.991 54 A HN 0.093 nan 8.150 nan 0.000 0.502 55 T N 2.695 117.428 114.554 0.299 0.000 2.977 55 T HA 0.422 4.716 4.350 -0.093 0.000 0.346 55 T C 0.219 175.029 174.700 0.183 0.000 1.140 55 T CA -0.063 62.160 62.100 0.205 0.000 1.040 55 T CB 0.326 69.275 68.868 0.134 0.000 1.046 55 T HN 0.917 nan 8.240 nan 0.000 0.494 56 S N 3.293 118.993 115.700 -0.000 0.000 2.580 56 S HA 0.521 4.935 4.470 -0.093 0.000 0.274 56 S C 0.875 175.350 174.600 -0.210 0.000 1.329 56 S CA -0.817 57.098 58.200 -0.475 0.000 1.036 56 S CB 0.923 63.857 63.200 -0.444 0.000 0.919 56 S HN 0.567 nan 8.310 nan 0.000 0.515 57 L N 0.998 122.088 121.223 -0.221 0.000 2.588 57 L HA 0.407 4.691 4.340 -0.093 0.000 0.194 57 L C 1.003 177.844 176.870 -0.048 0.000 1.070 57 L CA -0.101 54.684 54.840 -0.091 0.000 0.852 57 L CB -0.002 42.019 42.059 -0.063 0.000 1.199 57 L HN 0.874 nan 8.230 nan 0.000 0.486 58 R N -0.401 120.055 120.500 -0.073 0.000 2.733 58 R HA 0.580 4.864 4.340 -0.093 0.000 0.272 58 R C -1.565 174.662 176.300 -0.121 0.000 1.029 58 R CA -0.735 55.346 56.100 -0.032 0.000 0.888 58 R CB 1.992 32.266 30.300 -0.044 0.000 1.251 58 R HN -0.040 nan 8.270 nan 0.000 0.464 59 I N 1.647 122.115 120.570 -0.169 0.000 2.509 59 I HA 0.575 4.689 4.170 -0.093 0.000 0.293 59 I C -1.712 174.300 176.117 -0.175 0.000 1.020 59 I CA -1.431 59.692 61.300 -0.295 0.000 1.088 59 I CB 1.959 39.583 38.000 -0.627 0.000 1.267 59 I HN 0.693 nan 8.210 nan 0.000 0.430 60 L N 7.726 128.883 121.223 -0.110 0.000 2.431 60 L HA 0.542 4.826 4.340 -0.093 0.000 0.266 60 L C -1.443 175.428 176.870 0.002 0.000 0.978 60 L CA -0.358 54.445 54.840 -0.061 0.000 0.822 60 L CB 1.849 43.875 42.059 -0.055 0.000 1.310 60 L HN 0.610 nan 8.230 nan 0.000 0.409 61 N N 2.600 121.294 118.700 -0.009 0.000 2.420 61 N HA 0.194 4.878 4.740 -0.093 0.000 0.249 61 N C -0.352 175.154 175.510 -0.007 0.000 1.033 61 N CA -0.235 52.833 53.050 0.030 0.000 0.944 61 N CB 0.804 39.291 38.487 -0.000 0.000 1.113 61 N HN 0.802 nan 8.380 nan 0.000 0.502 62 N N 2.989 121.690 118.700 0.003 0.000 2.235 62 N HA 0.171 4.855 4.740 -0.093 0.000 0.209 62 N C 1.009 176.384 175.510 -0.224 0.000 1.122 62 N CA 0.233 53.252 53.050 -0.052 0.000 0.845 62 N CB 0.097 38.602 38.487 0.031 0.000 1.004 62 N HN 0.658 nan 8.380 nan 0.000 0.499 63 G N -0.323 108.361 108.800 -0.194 0.000 2.199 63 G HA2 -0.344 3.560 3.960 -0.093 0.000 0.254 63 G HA3 -0.344 3.560 3.960 -0.093 0.000 0.254 63 G C 0.614 175.330 174.900 -0.308 0.000 0.982 63 G CA 0.668 45.581 45.100 -0.311 0.000 0.632 63 G HN 0.624 nan 8.290 nan 0.000 0.529 64 H N -0.360 118.816 119.070 0.177 0.000 2.926 64 H HA 0.687 5.229 4.556 -0.023 0.000 0.249 64 H C 1.137 176.613 175.328 0.246 0.000 0.963 64 H CA 0.901 57.129 56.048 0.300 0.000 1.158 64 H CB 0.899 30.802 29.762 0.235 0.000 1.445 64 H HN 1.040 nan 8.280 nan 0.000 0.452 65 A N 0.528 123.479 122.820 0.218 0.000 2.483 65 A HA 0.477 4.741 4.320 -0.093 0.000 0.306 65 A C -1.846 175.856 177.584 0.196 0.000 1.137 65 A CA -0.833 51.285 52.037 0.135 0.000 0.626 65 A CB 0.241 19.229 19.000 -0.020 0.000 1.352 65 A HN 0.196 nan 8.150 nan 0.000 0.508 66 F N 0.314 120.364 119.950 0.167 0.000 2.458 66 F HA 0.758 5.217 4.527 -0.114 0.000 0.336 66 F C -0.422 175.392 175.800 0.023 0.000 1.114 66 F CA -0.758 57.255 58.000 0.021 0.000 0.987 66 F CB 1.199 40.145 39.000 -0.092 0.000 1.130 66 F HN 0.500 nan 8.300 nan 0.000 0.458 67 N N 2.173 120.918 118.700 0.074 0.000 2.361 67 N HA 0.584 5.268 4.740 -0.093 0.000 0.302 67 N C -1.638 173.772 175.510 -0.167 0.000 1.074 67 N CA -1.058 51.968 53.050 -0.039 0.000 0.850 67 N CB 2.699 41.168 38.487 -0.029 0.000 1.228 67 N HN 0.427 nan 8.380 nan 0.000 0.491 68 V N 2.148 121.812 119.914 -0.416 0.000 2.347 68 V HA 0.196 4.260 4.120 -0.093 0.000 0.280 68 V C -0.149 175.708 176.094 -0.395 0.000 1.021 68 V CA -0.489 61.458 62.300 -0.589 0.000 0.847 68 V CB 0.995 32.120 31.823 -1.163 0.000 0.990 68 V HN 0.661 nan 8.190 nan 0.000 0.444 69 E N 4.034 124.054 120.200 -0.300 0.000 2.242 69 E HA 0.623 4.917 4.350 -0.093 0.000 0.275 69 E C -1.357 175.066 176.600 -0.296 0.000 1.002 69 E CA -0.343 55.969 56.400 -0.148 0.000 0.841 69 E CB 1.726 31.370 29.700 -0.094 0.000 1.109 69 E HN 0.486 nan 8.360 nan 0.000 0.394 70 F N 0.421 120.372 119.950 0.001 0.000 2.579 70 F HA 0.175 4.647 4.527 -0.092 0.000 0.324 70 F C 0.130 175.959 175.800 0.048 0.000 1.058 70 F CA -1.119 56.901 58.000 0.035 0.000 0.944 70 F CB 1.341 40.359 39.000 0.029 0.000 1.245 70 F HN 0.300 nan 8.300 nan 0.000 0.477 71 D N 1.499 122.036 120.400 0.227 0.000 2.338 71 D HA 0.087 4.671 4.640 -0.093 0.000 0.255 71 D C -0.125 176.293 176.300 0.197 0.000 1.237 71 D CA -0.088 54.011 54.000 0.165 0.000 0.883 71 D CB 0.416 41.288 40.800 0.120 0.000 1.087 71 D HN 0.525 nan 8.370 nan 0.000 0.485 72 D N 1.187 121.719 120.400 0.220 0.000 2.643 72 D HA -0.034 4.550 4.640 -0.093 0.000 0.244 72 D C 0.735 177.204 176.300 0.282 0.000 1.257 72 D CA -0.238 53.923 54.000 0.269 0.000 0.831 72 D CB -0.340 40.736 40.800 0.461 0.000 1.043 72 D HN 0.204 nan 8.370 nan 0.000 0.488 73 S N -1.104 114.711 115.700 0.191 0.000 2.522 73 S HA 0.037 4.451 4.470 -0.093 0.000 0.227 73 S C 0.756 175.434 174.600 0.130 0.000 0.986 73 S CA 0.139 58.439 58.200 0.166 0.000 0.929 73 S CB 0.029 63.297 63.200 0.115 0.000 0.769 73 S HN 0.312 nan 8.310 nan 0.000 0.529 74 Q N -0.227 119.633 119.800 0.100 0.000 2.626 74 Q HA 0.330 4.614 4.340 -0.093 0.000 0.300 74 Q C -1.870 174.143 176.000 0.022 0.000 0.988 74 Q CA -0.944 54.891 55.803 0.055 0.000 0.761 74 Q CB 0.996 29.764 28.738 0.049 0.000 1.494 74 Q HN 0.011 nan 8.270 nan 0.000 0.439 75 D N 1.517 121.915 120.400 -0.005 0.000 2.662 75 D HA 0.060 4.644 4.640 -0.093 0.000 0.228 75 D C 0.225 176.531 176.300 0.009 0.000 1.093 75 D CA 0.537 54.523 54.000 -0.024 0.000 1.075 75 D CB 0.296 41.074 40.800 -0.036 0.000 1.122 75 D HN 0.273 nan 8.370 nan 0.000 0.475 76 K N 0.164 120.581 120.400 0.029 0.000 2.168 76 K HA 0.204 4.468 4.320 -0.093 0.000 0.201 76 K C 0.612 177.251 176.600 0.064 0.000 1.049 76 K CA 0.418 56.736 56.287 0.051 0.000 0.974 76 K CB 0.615 33.158 32.500 0.073 0.000 0.792 76 K HN 0.142 nan 8.250 nan 0.000 0.463 77 A N 1.610 124.465 122.820 0.057 0.000 2.411 77 A HA 0.495 4.759 4.320 -0.093 0.000 0.285 77 A C -0.660 177.017 177.584 0.154 0.000 1.129 77 A CA -0.712 51.393 52.037 0.114 0.000 0.736 77 A CB 0.914 19.854 19.000 -0.100 0.000 1.186 77 A HN 0.007 nan 8.150 nan 0.000 0.445 78 V N 0.233 120.267 119.914 0.200 0.000 3.102 78 V HA 0.915 4.979 4.120 -0.093 0.000 0.312 78 V C -1.087 175.057 176.094 0.083 0.000 1.135 78 V CA -1.041 61.341 62.300 0.137 0.000 1.022 78 V CB 1.770 33.604 31.823 0.019 0.000 1.056 78 V HN 0.983 nan 8.190 nan 0.000 0.436 79 L N 2.138 123.358 121.223 -0.006 0.000 2.356 79 L HA 0.794 5.078 4.340 -0.093 0.000 0.277 79 L C -0.316 176.471 176.870 -0.138 0.000 0.996 79 L CA 0.046 54.760 54.840 -0.209 0.000 0.822 79 L CB 1.330 43.051 42.059 -0.564 0.000 1.256 79 L HN 0.940 nan 8.230 nan 0.000 0.413 80 K N 2.593 122.904 120.400 -0.149 0.000 2.439 80 K HA 0.842 5.106 4.320 -0.093 0.000 0.260 80 K C -0.322 176.201 176.600 -0.128 0.000 1.032 80 K CA -0.502 55.730 56.287 -0.092 0.000 0.882 80 K CB 1.999 34.463 32.500 -0.060 0.000 1.420 80 K HN 0.877 nan 8.250 nan 0.000 0.455 81 G N 0.089 108.836 108.800 -0.088 0.000 2.593 81 G HA2 0.023 3.927 3.960 -0.093 0.000 0.237 81 G HA3 0.023 3.927 3.960 -0.093 0.000 0.237 81 G C 0.447 175.281 174.900 -0.109 0.000 1.312 81 G CA 0.045 45.097 45.100 -0.079 0.000 0.896 81 G HN 1.283 nan 8.290 nan 0.000 0.574 82 G N -0.745 108.017 108.800 -0.063 0.000 2.611 82 G HA2 -0.050 3.854 3.960 -0.093 0.000 0.301 82 G HA3 -0.050 3.854 3.960 -0.093 0.000 0.301 82 G C -0.413 174.484 174.900 -0.003 0.000 1.233 82 G CA 1.673 46.748 45.100 -0.042 0.000 0.993 82 G HN 1.600 nan 8.290 nan 0.000 0.553 83 P HA 0.275 nan 4.420 nan 0.000 0.257 83 P C 0.551 177.818 177.300 -0.054 0.000 1.281 83 P CA 0.192 63.285 63.100 -0.011 0.000 0.826 83 P CB -0.030 31.679 31.700 0.015 0.000 1.237 84 L N 0.170 121.331 121.223 -0.104 0.000 2.357 84 L HA 0.440 4.724 4.340 -0.093 0.000 0.273 84 L C 0.333 177.218 176.870 0.024 0.000 1.080 84 L CA -0.404 54.394 54.840 -0.070 0.000 0.803 84 L CB 0.595 42.533 42.059 -0.201 0.000 1.174 84 L HN -0.250 nan 8.230 nan 0.000 0.443 85 D N 1.869 122.329 120.400 0.100 0.000 2.425 85 D HA 0.568 5.152 4.640 -0.093 0.000 0.240 85 D C 0.211 176.561 176.300 0.083 0.000 1.080 85 D CA 0.377 54.414 54.000 0.062 0.000 0.836 85 D CB 2.020 42.843 40.800 0.039 0.000 1.125 85 D HN 0.773 nan 8.370 nan 0.000 0.525 86 G N 1.747 110.562 108.800 0.026 0.000 2.661 86 G HA2 -0.131 3.773 3.960 -0.093 0.000 0.685 86 G HA3 -0.131 3.773 3.960 -0.093 0.000 0.685 86 G C -0.517 174.382 174.900 -0.000 0.000 1.298 86 G CA -0.973 44.099 45.100 -0.046 0.000 0.855 86 G HN 0.376 nan 8.290 nan 0.000 0.560 87 T N 0.844 115.327 114.554 -0.118 0.000 2.837 87 T HA 0.608 4.902 4.350 -0.093 0.000 0.285 87 T C -0.891 173.687 174.700 -0.204 0.000 0.984 87 T CA 0.125 62.174 62.100 -0.085 0.000 1.049 87 T CB 1.100 69.894 68.868 -0.123 0.000 0.947 87 T HN 0.479 nan 8.240 nan 0.000 0.472 88 Y N 1.609 121.799 120.300 -0.182 0.000 2.341 88 Y HA 0.455 4.949 4.550 -0.095 0.000 0.338 88 Y C 0.781 176.576 175.900 -0.174 0.000 0.965 88 Y CA -1.031 56.955 58.100 -0.190 0.000 1.108 88 Y CB 1.251 39.633 38.460 -0.129 0.000 1.180 88 Y HN 0.380 nan 8.280 nan 0.000 0.458 89 R N 2.542 122.858 120.500 -0.307 0.000 2.349 89 R HA 0.360 4.644 4.340 -0.093 0.000 0.299 89 R C -0.929 175.318 176.300 -0.088 0.000 1.027 89 R CA -1.054 54.874 56.100 -0.287 0.000 0.958 89 R CB 0.957 30.865 30.300 -0.653 0.000 1.047 89 R HN 0.557 nan 8.270 nan 0.000 0.468 90 L N 4.669 125.878 121.223 -0.024 0.000 2.410 90 L HA 0.106 4.390 4.340 -0.093 0.000 0.273 90 L C 0.488 177.328 176.870 -0.050 0.000 1.144 90 L CA 0.830 55.516 54.840 -0.257 0.000 0.863 90 L CB 0.592 42.338 42.059 -0.521 0.000 1.140 90 L HN 0.798 nan 8.230 nan 0.000 0.463 91 I N 2.629 123.240 120.570 0.069 0.000 3.718 91 I HA 0.182 4.296 4.170 -0.093 0.000 0.297 91 I C -0.259 175.988 176.117 0.216 0.000 1.220 91 I CA 0.083 61.519 61.300 0.227 0.000 1.381 91 I CB 0.278 38.468 38.000 0.316 0.000 1.238 91 I HN 0.903 nan 8.210 nan 0.000 0.448 92 Q N 0.398 120.297 119.800 0.165 0.000 2.702 92 Q HA 0.382 4.666 4.340 -0.093 0.000 0.289 92 Q C -1.303 174.838 176.000 0.236 0.000 0.923 92 Q CA -0.828 55.113 55.803 0.230 0.000 0.787 92 Q CB 1.366 30.168 28.738 0.107 0.000 1.476 92 Q HN 0.151 nan 8.270 nan 0.000 0.402 93 F N -1.096 118.972 119.950 0.197 0.000 2.599 93 F HA 0.928 5.403 4.527 -0.086 0.000 0.311 93 F C -0.939 174.856 175.800 -0.009 0.000 1.076 93 F CA -0.561 57.449 58.000 0.016 0.000 0.937 93 F CB 1.940 40.916 39.000 -0.040 0.000 1.282 93 F HN 0.893 nan 8.300 nan 0.000 0.460 94 H N -0.525 118.622 119.070 0.128 0.000 2.918 94 H HA 0.636 5.139 4.556 -0.088 0.000 0.303 94 H C -2.268 172.882 175.328 -0.297 0.000 1.380 94 H CA -1.128 54.847 56.048 -0.121 0.000 1.134 94 H CB 1.682 31.378 29.762 -0.110 0.000 1.842 94 H HN 0.666 nan 8.280 nan 0.000 0.533 95 F N -0.385 119.472 119.950 -0.154 0.000 2.640 95 F HA 0.521 4.988 4.527 -0.100 0.000 0.324 95 F C 0.066 175.857 175.800 -0.015 0.000 1.077 95 F CA -0.644 57.355 58.000 -0.003 0.000 0.965 95 F CB 1.912 40.994 39.000 0.137 0.000 1.351 95 F HN 0.423 nan 8.300 nan 0.000 0.487 96 H N -0.163 119.231 119.070 0.540 0.000 2.679 96 H HA 0.368 4.872 4.556 -0.088 0.000 0.360 96 H C -1.589 174.068 175.328 0.547 0.000 1.105 96 H CA -0.902 55.341 56.048 0.325 0.000 1.196 96 H CB 2.256 32.175 29.762 0.263 0.000 1.636 96 H HN 0.800 nan 8.280 nan 0.000 0.531 97 W N 1.481 123.031 121.300 0.417 0.000 3.042 97 W HA 0.687 5.279 4.660 -0.112 0.000 0.342 97 W C -0.867 175.883 176.519 0.384 0.000 1.240 97 W CA -1.293 56.272 57.345 0.366 0.000 1.166 97 W CB 0.547 30.249 29.460 0.403 0.000 1.469 97 W HN 0.702 nan 8.180 nan 0.000 0.579 98 G N -0.228 108.873 108.800 0.500 0.000 2.667 98 G HA2 0.432 4.336 3.960 -0.093 0.000 0.310 98 G HA3 0.432 4.336 3.960 -0.093 0.000 0.310 98 G C 0.215 175.354 174.900 0.399 0.000 1.259 98 G CA -0.440 44.914 45.100 0.424 0.000 1.019 98 G HN 0.930 nan 8.290 nan 0.000 0.496 99 S N -1.465 114.423 115.700 0.313 0.000 2.496 99 S HA 0.276 4.690 4.470 -0.093 0.000 0.224 99 S C 0.650 175.361 174.600 0.185 0.000 0.996 99 S CA 0.131 58.476 58.200 0.242 0.000 0.927 99 S CB -0.296 63.024 63.200 0.200 0.000 0.774 99 S HN 0.305 nan 8.310 nan 0.000 0.524 100 L N 0.552 121.880 121.223 0.173 0.000 2.376 100 L HA 0.493 4.777 4.340 -0.093 0.000 0.258 100 L C -0.014 176.915 176.870 0.098 0.000 1.013 100 L CA -0.912 53.996 54.840 0.114 0.000 0.822 100 L CB 1.486 43.601 42.059 0.094 0.000 1.388 100 L HN -0.204 nan 8.230 nan 0.000 0.413 101 D N 1.168 121.604 120.400 0.061 0.000 2.218 101 D HA -0.091 4.493 4.640 -0.093 0.000 0.204 101 D C 1.721 178.031 176.300 0.016 0.000 0.976 101 D CA 1.386 55.411 54.000 0.042 0.000 0.853 101 D CB 0.069 40.882 40.800 0.021 0.000 0.939 101 D HN 0.807 nan 8.370 nan 0.000 0.481 102 G N -0.047 108.754 108.800 0.001 0.000 3.026 102 G HA2 -0.011 3.893 3.960 -0.093 0.000 0.208 102 G HA3 -0.011 3.893 3.960 -0.093 0.000 0.208 102 G C 0.397 175.250 174.900 -0.078 0.000 1.169 102 G CA -0.013 45.061 45.100 -0.044 0.000 0.788 102 G HN 0.361 nan 8.290 nan 0.000 0.533 103 Q N -3.291 116.471 119.800 -0.063 0.000 2.482 103 Q HA 0.601 4.885 4.340 -0.093 0.000 0.286 103 Q C 0.056 175.937 176.000 -0.198 0.000 1.007 103 Q CA -0.514 55.164 55.803 -0.208 0.000 0.801 103 Q CB 1.530 30.185 28.738 -0.139 0.000 1.455 103 Q HN 0.350 nan 8.270 nan 0.000 0.398 104 G N 0.622 109.078 108.800 -0.573 0.000 3.382 104 G HA2 -0.149 3.755 3.960 -0.093 0.000 0.214 104 G HA3 -0.149 3.755 3.960 -0.093 0.000 0.214 104 G C 0.049 174.835 174.900 -0.189 0.000 1.025 104 G CA 0.097 45.022 45.100 -0.291 0.000 0.869 104 G HN 1.104 nan 8.290 nan 0.000 0.458 105 S N 0.518 116.149 115.700 -0.114 0.000 2.593 105 S HA 0.585 4.999 4.470 -0.093 0.000 0.269 105 S C 0.827 175.441 174.600 0.023 0.000 1.334 105 S CA 0.562 58.846 58.200 0.140 0.000 1.015 105 S CB 2.055 65.482 63.200 0.377 0.000 0.912 105 S HN 0.360 nan 8.310 nan 0.000 0.541 106 E N 0.530 120.839 120.200 0.182 0.000 2.079 106 E HA 0.034 4.328 4.350 -0.093 0.000 0.191 106 E C -0.106 176.501 176.600 0.012 0.000 0.961 106 E CA 0.506 56.966 56.400 0.100 0.000 0.823 106 E CB -0.163 29.554 29.700 0.028 0.000 0.789 106 E HN 0.756 nan 8.360 nan 0.000 0.459 107 H N 0.624 119.797 119.070 0.172 0.000 2.615 107 H HA 0.152 4.652 4.556 -0.094 0.000 0.363 107 H C 0.046 175.516 175.328 0.236 0.000 1.148 107 H CA 0.409 56.560 56.048 0.171 0.000 1.401 107 H CB 1.012 30.907 29.762 0.222 0.000 1.461 107 H HN 0.019 nan 8.280 nan 0.000 0.588 108 T N -1.059 113.598 114.554 0.171 0.000 2.916 108 T HA 0.597 4.891 4.350 -0.093 0.000 0.292 108 T C -0.873 173.788 174.700 -0.065 0.000 1.055 108 T CA -1.019 61.083 62.100 0.003 0.000 1.009 108 T CB 1.242 70.069 68.868 -0.069 0.000 1.118 108 T HN 0.268 nan 8.240 nan 0.000 0.497 109 V N 2.424 122.251 119.914 -0.146 0.000 2.326 109 V HA 0.360 4.424 4.120 -0.093 0.000 0.281 109 V C -0.500 175.512 176.094 -0.135 0.000 1.015 109 V CA -0.562 61.633 62.300 -0.175 0.000 0.823 109 V CB 0.608 32.365 31.823 -0.111 0.000 1.009 109 V HN 1.118 nan 8.190 nan 0.000 0.436 110 D N 4.885 125.205 120.400 -0.134 0.000 2.723 110 D HA -0.166 4.418 4.640 -0.093 0.000 0.236 110 D C 1.033 177.285 176.300 -0.080 0.000 1.138 110 D CA 0.852 54.804 54.000 -0.081 0.000 0.676 110 D CB -0.436 40.340 40.800 -0.040 0.000 1.069 110 D HN 0.811 nan 8.370 nan 0.000 0.430 111 K N -2.609 117.735 120.400 -0.094 0.000 3.547 111 K HA -0.261 4.003 4.320 -0.093 0.000 0.309 111 K C 0.552 177.078 176.600 -0.123 0.000 1.324 111 K CA 1.293 57.526 56.287 -0.091 0.000 0.988 111 K CB -1.309 31.151 32.500 -0.067 0.000 1.261 111 K HN 0.581 nan 8.250 nan 0.000 0.444 112 K N 2.386 122.690 120.400 -0.159 0.000 2.339 112 K HA 0.132 4.396 4.320 -0.093 0.000 0.286 112 K C -0.352 176.073 176.600 -0.292 0.000 1.050 112 K CA 0.050 56.191 56.287 -0.244 0.000 0.956 112 K CB 0.534 32.848 32.500 -0.310 0.000 0.990 112 K HN -0.012 nan 8.250 nan 0.000 0.475 113 K N 3.466 123.690 120.400 -0.295 0.000 2.130 113 K HA 0.207 4.471 4.320 -0.093 0.000 0.268 113 K C -0.829 175.586 176.600 -0.310 0.000 0.983 113 K CA -0.607 55.526 56.287 -0.257 0.000 0.893 113 K CB 0.987 33.323 32.500 -0.273 0.000 1.066 113 K HN 0.406 nan 8.250 nan 0.000 0.450 114 Y N -0.305 119.896 120.300 -0.165 0.000 2.545 114 Y HA 0.213 4.707 4.550 -0.094 0.000 0.324 114 Y C 1.360 177.256 175.900 -0.007 0.000 1.220 114 Y CA -0.292 57.766 58.100 -0.070 0.000 1.290 114 Y CB 1.262 39.718 38.460 -0.007 0.000 1.355 114 Y HN 0.740 nan 8.280 nan 0.000 0.516 115 A N 0.829 123.788 122.820 0.232 0.000 2.015 115 A HA 0.340 4.604 4.320 -0.093 0.000 0.219 115 A C 0.758 178.499 177.584 0.261 0.000 1.163 115 A CA 1.708 53.851 52.037 0.176 0.000 0.646 115 A CB -0.542 18.538 19.000 0.134 0.000 0.806 115 A HN 0.756 nan 8.150 nan 0.000 0.448 116 A N -1.840 121.184 122.820 0.341 0.000 2.564 116 A HA 0.661 4.925 4.320 -0.093 0.000 0.291 116 A C -1.058 176.799 177.584 0.454 0.000 1.102 116 A CA -0.150 52.157 52.037 0.450 0.000 0.660 116 A CB 0.675 19.994 19.000 0.532 0.000 1.283 116 A HN 0.235 nan 8.150 nan 0.000 0.430 117 E N -0.030 120.449 120.200 0.465 0.000 2.291 117 E HA 0.498 4.792 4.350 -0.093 0.000 0.276 117 E C -2.023 174.657 176.600 0.134 0.000 0.896 117 E CA -0.643 55.929 56.400 0.287 0.000 0.774 117 E CB 1.724 31.567 29.700 0.240 0.000 1.227 117 E HN 0.789 nan 8.360 nan 0.000 0.413 118 L N 4.683 125.906 121.223 0.000 0.000 2.292 118 L HA 0.425 4.709 4.340 -0.093 0.000 0.284 118 L C -1.457 175.312 176.870 -0.168 0.000 1.065 118 L CA -0.020 54.605 54.840 -0.358 0.000 0.806 118 L CB 0.883 42.717 42.059 -0.375 0.000 1.175 118 L HN 0.631 nan 8.230 nan 0.000 0.431 119 H N 5.536 124.418 119.070 -0.314 0.000 2.646 119 H HA 0.457 4.956 4.556 -0.095 0.000 0.328 119 H C -1.045 174.151 175.328 -0.219 0.000 0.998 119 H CA -0.859 55.072 56.048 -0.194 0.000 1.225 119 H CB 1.402 31.043 29.762 -0.201 0.000 1.457 119 H HN 0.501 nan 8.280 nan 0.000 0.505 120 L N 4.630 125.884 121.223 0.053 0.000 2.255 120 L HA 0.249 4.533 4.340 -0.093 0.000 0.289 120 L C -0.375 176.478 176.870 -0.029 0.000 1.046 120 L CA -0.694 54.163 54.840 0.029 0.000 0.816 120 L CB 1.055 43.175 42.059 0.102 0.000 1.197 120 L HN 0.365 nan 8.230 nan 0.000 0.427 121 V N 2.878 122.751 119.914 -0.069 0.000 2.432 121 V HA 0.314 4.378 4.120 -0.093 0.000 0.275 121 V C -0.395 175.624 176.094 -0.124 0.000 1.043 121 V CA -0.553 61.757 62.300 0.015 0.000 0.925 121 V CB 0.708 32.647 31.823 0.192 0.000 0.985 121 V HN 0.625 nan 8.190 nan 0.000 0.466 122 H N 3.380 122.555 119.070 0.175 0.000 2.768 122 H HA 0.644 5.146 4.556 -0.091 0.000 0.371 122 H C -0.746 174.825 175.328 0.405 0.000 1.151 122 H CA -0.677 55.505 56.048 0.223 0.000 1.165 122 H CB 1.612 31.448 29.762 0.125 0.000 1.722 122 H HN 0.795 nan 8.280 nan 0.000 0.543 123 W N 1.232 122.763 121.300 0.384 0.000 2.761 123 W HA 0.439 5.043 4.660 -0.093 0.000 0.340 123 W C -0.776 175.759 176.519 0.026 0.000 1.072 123 W CA -0.915 56.583 57.345 0.255 0.000 1.215 123 W CB 0.996 30.596 29.460 0.233 0.000 1.420 123 W HN 0.446 nan 8.180 nan 0.000 0.519 124 N N 3.151 121.826 118.700 -0.042 0.000 2.438 124 N HA -0.004 4.680 4.740 -0.093 0.000 0.267 124 N C 0.661 176.018 175.510 -0.256 0.000 1.222 124 N CA 0.578 53.242 53.050 -0.642 0.000 0.930 124 N CB 0.875 39.045 38.487 -0.530 0.000 1.083 124 N HN 0.541 nan 8.380 nan 0.000 0.476 128 Y N 1.823 122.173 120.300 0.085 0.000 2.466 128 Y HA 0.321 4.815 4.550 -0.094 0.000 0.272 128 Y C 1.904 177.877 175.900 0.121 0.000 1.169 128 Y CA 0.783 58.935 58.100 0.088 0.000 1.285 128 Y CB 0.800 39.295 38.460 0.059 0.000 1.078 128 Y HN 0.493 nan 8.280 nan 0.000 0.523 129 G N 0.582 109.585 108.800 0.338 0.000 2.990 129 G HA2 -0.345 3.559 3.960 -0.093 0.000 0.225 129 G HA3 -0.345 3.559 3.960 -0.093 0.000 0.225 129 G C -0.071 174.949 174.900 0.200 0.000 1.304 129 G CA 0.593 45.854 45.100 0.268 0.000 0.816 129 G HN 0.511 nan 8.290 nan 0.000 0.528 130 D N -1.806 118.534 120.400 -0.101 0.000 2.583 130 D HA 0.587 5.171 4.640 -0.093 0.000 0.248 130 D C 0.592 176.394 176.300 -0.829 0.000 1.209 130 D CA -0.349 53.302 54.000 -0.581 0.000 0.848 130 D CB 0.218 40.873 40.800 -0.242 0.000 1.431 130 D HN 0.263 nan 8.370 nan 0.000 0.436 131 F N 1.153 120.335 119.950 -1.279 0.000 2.120 131 F HA 0.014 4.488 4.527 -0.088 0.000 0.300 131 F C 2.141 177.709 175.800 -0.386 0.000 1.095 131 F CA 2.448 59.902 58.000 -0.910 0.000 1.249 131 F CB -0.354 38.196 39.000 -0.751 0.000 0.995 131 F HN 0.536 nan 8.300 nan 0.000 0.480 132 G N 0.431 109.133 108.800 -0.163 0.000 2.440 132 G HA2 -0.256 3.648 3.960 -0.093 0.000 0.218 132 G HA3 -0.256 3.648 3.960 -0.093 0.000 0.218 132 G C 1.750 176.530 174.900 -0.201 0.000 1.154 132 G CA 0.835 45.857 45.100 -0.129 0.000 0.767 132 G HN 0.209 nan 8.290 nan 0.000 0.552 133 K N 0.900 121.187 120.400 -0.187 0.000 2.103 133 K HA 0.149 4.413 4.320 -0.093 0.000 0.204 133 K C 2.881 179.315 176.600 -0.276 0.000 1.052 133 K CA 1.015 57.200 56.287 -0.169 0.000 0.945 133 K CB -0.826 31.637 32.500 -0.063 0.000 0.722 133 K HN 0.253 nan 8.250 nan 0.000 0.443 134 A N 1.667 124.341 122.820 -0.243 0.000 1.948 134 A HA -0.140 4.124 4.320 -0.093 0.000 0.220 134 A C 2.134 179.511 177.584 -0.346 0.000 1.177 134 A CA 1.977 53.879 52.037 -0.224 0.000 0.636 134 A CB -0.820 18.175 19.000 -0.008 0.000 0.815 134 A HN 0.180 nan 8.150 nan 0.000 0.449 135 V N -3.023 116.633 119.914 -0.430 0.000 3.623 135 V HA 0.034 4.098 4.120 -0.093 0.000 0.274 135 V C 1.066 177.018 176.094 -0.236 0.000 1.244 135 V CA 1.426 63.518 62.300 -0.346 0.000 1.182 135 V CB -0.872 30.724 31.823 -0.378 0.000 0.925 135 V HN 0.604 nan 8.190 nan 0.000 0.462 136 Q N -0.157 119.486 119.800 -0.263 0.000 2.194 136 Q HA 0.322 4.606 4.340 -0.093 0.000 0.214 136 Q C -0.146 175.705 176.000 -0.248 0.000 0.838 136 Q CA -0.074 55.603 55.803 -0.211 0.000 0.972 136 Q CB 0.706 29.330 28.738 -0.189 0.000 1.131 136 Q HN 0.640 nan 8.270 nan 0.000 0.498 137 Q N 0.369 119.979 119.800 -0.316 0.000 2.377 137 Q HA 0.238 4.522 4.340 -0.093 0.000 0.271 137 Q C -2.032 173.888 176.000 -0.134 0.000 1.077 137 Q CA -2.026 53.591 55.803 -0.309 0.000 0.820 137 Q CB 1.704 30.013 28.738 -0.715 0.000 1.347 137 Q HN -0.082 nan 8.270 nan 0.000 0.444 138 P HA -0.127 nan 4.420 nan 0.000 0.225 138 P C 0.042 177.369 177.300 0.046 0.000 1.148 138 P CA 1.271 64.373 63.100 0.003 0.000 0.779 138 P CB 0.409 32.122 31.700 0.020 0.000 0.780 139 D N -1.683 118.777 120.400 0.099 0.000 2.720 139 D HA 0.155 4.739 4.640 -0.093 0.000 0.285 139 D C 1.471 177.953 176.300 0.304 0.000 1.359 139 D CA -0.549 53.564 54.000 0.189 0.000 0.818 139 D CB -0.862 40.067 40.800 0.215 0.000 1.108 139 D HN -0.008 nan 8.370 nan 0.000 0.474 140 G N 0.178 109.085 108.800 0.177 0.000 2.464 140 G HA2 0.155 4.059 3.960 -0.093 0.000 0.217 140 G HA3 0.155 4.059 3.960 -0.093 0.000 0.217 140 G C 0.606 175.670 174.900 0.273 0.000 1.138 140 G CA 0.317 45.534 45.100 0.196 0.000 0.793 140 G HN 0.292 nan 8.290 nan 0.000 0.539 141 L N -0.401 120.954 121.223 0.220 0.000 2.333 141 L HA 0.762 5.046 4.340 -0.093 0.000 0.263 141 L C -0.686 176.223 176.870 0.066 0.000 1.014 141 L CA -1.175 53.795 54.840 0.217 0.000 0.820 141 L CB 2.496 44.575 42.059 0.034 0.000 1.352 141 L HN 0.010 nan 8.230 nan 0.000 0.421 142 A N 1.779 124.581 122.820 -0.029 0.000 2.385 142 A HA 0.739 5.003 4.320 -0.093 0.000 0.290 142 A C -1.201 176.238 177.584 -0.243 0.000 1.094 142 A CA -0.425 51.393 52.037 -0.365 0.000 0.729 142 A CB 1.547 20.073 19.000 -0.789 0.000 1.194 142 A HN 0.328 nan 8.150 nan 0.000 0.442 143 V N 3.169 122.779 119.914 -0.507 0.000 2.448 143 V HA 0.415 4.479 4.120 -0.093 0.000 0.295 143 V C -0.536 175.378 176.094 -0.300 0.000 1.025 143 V CA -0.592 61.424 62.300 -0.473 0.000 0.859 143 V CB 1.468 32.621 31.823 -1.117 0.000 0.988 143 V HN 0.805 nan 8.190 nan 0.000 0.431 144 L N 4.923 126.124 121.223 -0.037 0.000 2.260 144 L HA 0.767 5.051 4.340 -0.093 0.000 0.289 144 L C 0.591 177.527 176.870 0.109 0.000 1.057 144 L CA 0.390 55.236 54.840 0.011 0.000 0.811 144 L CB 0.744 42.839 42.059 0.061 0.000 1.184 144 L HN 0.740 nan 8.230 nan 0.000 0.429 145 G N 6.306 115.196 108.800 0.149 0.000 2.372 145 G HA2 0.648 4.552 3.960 -0.093 0.000 0.323 145 G HA3 0.648 4.552 3.960 -0.093 0.000 0.323 145 G C -0.936 173.911 174.900 -0.089 0.000 1.152 145 G CA -0.413 44.796 45.100 0.182 0.000 0.906 145 G HN 0.574 nan 8.290 nan 0.000 0.460 146 I N 1.387 121.883 120.570 -0.123 0.000 2.533 146 I HA 0.332 4.446 4.170 -0.093 0.000 0.290 146 I C -0.888 175.122 176.117 -0.178 0.000 1.056 146 I CA -0.683 60.514 61.300 -0.172 0.000 1.057 146 I CB 2.236 40.209 38.000 -0.045 0.000 1.240 146 I HN 0.248 nan 8.210 nan 0.000 0.423 147 F N 5.802 125.722 119.950 -0.051 0.000 2.375 147 F HA 0.441 4.912 4.527 -0.094 0.000 0.333 147 F C -0.120 175.626 175.800 -0.090 0.000 1.104 147 F CA -0.490 57.398 58.000 -0.187 0.000 1.149 147 F CB 0.756 39.288 39.000 -0.780 0.000 1.190 147 F HN 0.129 nan 8.300 nan 0.000 0.533 148 L N 3.474 124.849 121.223 0.254 0.000 2.333 148 L HA 0.427 4.711 4.340 -0.093 0.000 0.280 148 L C -0.307 176.727 176.870 0.274 0.000 1.004 148 L CA -0.696 54.284 54.840 0.232 0.000 0.820 148 L CB 1.642 43.854 42.059 0.256 0.000 1.247 148 L HN 0.572 nan 8.230 nan 0.000 0.416 149 K N 2.196 122.740 120.400 0.240 0.000 2.203 149 K HA 0.759 5.023 4.320 -0.093 0.000 0.251 149 K C -1.075 175.599 176.600 0.123 0.000 0.944 149 K CA -0.866 55.573 56.287 0.253 0.000 0.829 149 K CB 2.025 34.702 32.500 0.294 0.000 1.125 149 K HN 0.184 nan 8.250 nan 0.000 0.430 150 V N 2.285 122.247 119.914 0.080 0.000 2.455 150 V HA 0.417 4.481 4.120 -0.093 0.000 0.273 150 V C 0.631 176.742 176.094 0.028 0.000 1.045 150 V CA 0.765 63.083 62.300 0.030 0.000 0.976 150 V CB 0.263 32.092 31.823 0.010 0.000 0.993 150 V HN 1.103 nan 8.190 nan 0.000 0.475 151 G N 3.773 112.584 108.800 0.018 0.000 3.078 151 G HA2 0.309 4.213 3.960 -0.093 0.000 0.131 151 G HA3 0.309 4.213 3.960 -0.093 0.000 0.131 151 G C -0.106 174.799 174.900 0.009 0.000 1.219 151 G CA 0.291 45.402 45.100 0.017 0.000 1.319 151 G HN 0.810 nan 8.290 nan 0.000 0.653 152 S N 0.362 116.070 115.700 0.014 0.000 2.603 152 S HA 0.680 5.094 4.470 -0.093 0.000 0.268 152 S C 0.521 175.126 174.600 0.009 0.000 1.317 152 S CA 0.464 58.670 58.200 0.010 0.000 1.012 152 S CB 1.328 64.536 63.200 0.014 0.000 0.926 152 S HN 1.761 nan 8.310 nan 0.000 0.539 153 A N 1.077 123.901 122.820 0.005 0.000 2.407 153 A HA 0.499 4.763 4.320 -0.093 0.000 0.248 153 A C 0.204 177.802 177.584 0.024 0.000 1.082 153 A CA -0.446 51.594 52.037 0.005 0.000 0.785 153 A CB -0.031 18.971 19.000 0.003 0.000 1.020 153 A HN 0.778 nan 8.150 nan 0.000 0.489 154 K N 2.730 123.151 120.400 0.035 0.000 2.281 154 K HA 0.460 4.724 4.320 -0.093 0.000 0.272 154 K C -2.301 174.345 176.600 0.077 0.000 1.048 154 K CA -2.155 54.169 56.287 0.062 0.000 0.898 154 K CB 1.137 33.690 32.500 0.088 0.000 1.128 154 K HN 0.281 nan 8.250 nan 0.000 0.460 155 P HA -0.127 nan 4.420 nan 0.000 0.215 155 P C 0.884 178.253 177.300 0.115 0.000 1.157 155 P CA 1.282 64.426 63.100 0.074 0.000 0.874 155 P CB 0.237 31.968 31.700 0.052 0.000 0.790 156 G N -0.777 108.098 108.800 0.125 0.000 2.535 156 G HA2 -0.197 3.707 3.960 -0.093 0.000 0.218 156 G HA3 -0.197 3.707 3.960 -0.093 0.000 0.218 156 G C 1.298 176.413 174.900 0.357 0.000 1.122 156 G CA 0.233 45.439 45.100 0.176 0.000 0.769 156 G HN 0.237 nan 8.290 nan 0.000 0.549 157 L N -0.417 120.988 121.223 0.303 0.000 2.477 157 L HA 0.307 4.591 4.340 -0.093 0.000 0.220 157 L C 2.494 179.531 176.870 0.279 0.000 1.106 157 L CA 0.934 55.986 54.840 0.355 0.000 0.851 157 L CB 0.034 42.245 42.059 0.253 0.000 0.994 157 L HN 0.150 nan 8.230 nan 0.000 0.462 158 Q N 0.380 120.307 119.800 0.212 0.000 2.096 158 Q HA -0.241 4.043 4.340 -0.093 0.000 0.204 158 Q C 2.098 178.207 176.000 0.180 0.000 0.982 158 Q CA 1.942 57.835 55.803 0.150 0.000 0.850 158 Q CB -0.094 28.707 28.738 0.105 0.000 0.901 158 Q HN 0.451 nan 8.270 nan 0.000 0.422 159 K N -0.992 119.573 120.400 0.276 0.000 2.152 159 K HA -0.120 4.144 4.320 -0.093 0.000 0.206 159 K C 1.938 178.741 176.600 0.338 0.000 1.048 159 K CA 1.398 57.870 56.287 0.308 0.000 0.933 159 K CB -0.086 32.649 32.500 0.392 0.000 0.721 159 K HN 0.093 nan 8.250 nan 0.000 0.447 160 V N 0.674 120.760 119.914 0.285 0.000 2.307 160 V HA -0.198 3.866 4.120 -0.093 0.000 0.245 160 V C 2.239 178.266 176.094 -0.111 0.000 1.045 160 V CA 1.350 63.665 62.300 0.024 0.000 1.024 160 V CB -0.255 31.623 31.823 0.092 0.000 0.651 160 V HN 0.066 nan 8.190 nan 0.000 0.449 161 V N 0.303 120.220 119.914 0.005 0.000 2.332 161 V HA -0.272 3.792 4.120 -0.093 0.000 0.248 161 V C 2.295 178.344 176.094 -0.076 0.000 1.055 161 V CA 2.238 64.515 62.300 -0.040 0.000 1.038 161 V CB -0.701 31.126 31.823 0.005 0.000 0.651 161 V HN 0.553 nan 8.190 nan 0.000 0.450 162 D N -0.546 119.845 120.400 -0.015 0.000 2.178 162 D HA -0.127 4.457 4.640 -0.093 0.000 0.201 162 D C 1.943 178.218 176.300 -0.042 0.000 0.980 162 D CA 1.173 55.167 54.000 -0.011 0.000 0.842 162 D CB -0.118 40.704 40.800 0.038 0.000 0.948 162 D HN 0.357 nan 8.370 nan 0.000 0.472 163 V N 0.571 120.444 119.914 -0.068 0.000 3.406 163 V HA -0.012 4.052 4.120 -0.093 0.000 0.263 163 V C 2.105 178.062 176.094 -0.229 0.000 1.172 163 V CA 0.324 62.557 62.300 -0.112 0.000 1.140 163 V CB -0.164 31.608 31.823 -0.085 0.000 0.784 163 V HN 0.159 nan 8.190 nan 0.000 0.467 164 L N -0.344 120.696 121.223 -0.304 0.000 2.127 164 L HA -0.189 4.095 4.340 -0.093 0.000 0.211 164 L C 2.260 178.992 176.870 -0.230 0.000 1.089 164 L CA 1.701 56.317 54.840 -0.374 0.000 0.757 164 L CB -0.729 41.074 42.059 -0.427 0.000 0.899 164 L HN 0.337 nan 8.230 nan 0.000 0.434 165 D N -0.163 120.144 120.400 -0.155 0.000 2.182 165 D HA -0.143 4.441 4.640 -0.093 0.000 0.201 165 D C 2.324 178.566 176.300 -0.096 0.000 0.986 165 D CA 1.698 55.635 54.000 -0.105 0.000 0.847 165 D CB 0.055 40.811 40.800 -0.073 0.000 0.942 165 D HN 0.381 nan 8.370 nan 0.000 0.467 166 S N 0.033 115.670 115.700 -0.105 0.000 2.522 166 S HA -0.047 4.367 4.470 -0.093 0.000 0.227 166 S C 1.510 176.051 174.600 -0.098 0.000 0.986 166 S CA -0.022 58.126 58.200 -0.086 0.000 0.929 166 S CB -0.431 62.726 63.200 -0.072 0.000 0.769 166 S HN 0.448 nan 8.310 nan 0.000 0.529 167 I N -2.256 118.234 120.570 -0.133 0.000 3.176 167 I HA 0.509 4.623 4.170 -0.093 0.000 0.339 167 I C 1.028 177.079 176.117 -0.110 0.000 1.505 167 I CA -0.765 60.460 61.300 -0.125 0.000 0.969 167 I CB 0.469 38.372 38.000 -0.163 0.000 1.636 167 I HN -0.058 nan 8.210 nan 0.000 0.523 168 K N 1.677 122.023 120.400 -0.091 0.000 2.103 168 K HA -0.062 4.202 4.320 -0.093 0.000 0.207 168 K C 0.750 177.323 176.600 -0.046 0.000 1.048 168 K CA 1.881 58.126 56.287 -0.070 0.000 0.930 168 K CB 0.075 32.541 32.500 -0.056 0.000 0.716 168 K HN 0.712 nan 8.250 nan 0.000 0.444 169 T N -1.665 112.863 114.554 -0.043 0.000 2.950 169 T HA 0.228 4.522 4.350 -0.093 0.000 0.288 169 T C -0.610 174.067 174.700 -0.038 0.000 1.035 169 T CA -1.130 60.951 62.100 -0.032 0.000 1.028 169 T CB 1.766 70.617 68.868 -0.029 0.000 1.109 169 T HN 0.026 nan 8.240 nan 0.000 0.514 170 K N 0.185 120.561 120.400 -0.039 0.000 2.491 170 K HA 0.269 4.533 4.320 -0.093 0.000 0.279 170 K C 1.373 177.930 176.600 -0.070 0.000 1.026 170 K CA 1.365 57.613 56.287 -0.066 0.000 1.070 170 K CB -0.564 31.879 32.500 -0.095 0.000 0.887 170 K HN 1.127 nan 8.250 nan 0.000 0.481 171 G N 3.304 112.062 108.800 -0.071 0.000 2.258 171 G HA2 -0.198 3.706 3.960 -0.093 0.000 0.233 171 G HA3 -0.198 3.706 3.960 -0.093 0.000 0.233 171 G C -0.218 174.649 174.900 -0.054 0.000 1.006 171 G CA -0.205 44.856 45.100 -0.064 0.000 0.620 171 G HN 0.553 nan 8.290 nan 0.000 0.511 172 K N 1.581 121.949 120.400 -0.054 0.000 2.326 172 K HA 0.565 4.829 4.320 -0.093 0.000 0.275 172 K C 0.488 177.051 176.600 -0.062 0.000 1.018 172 K CA 0.707 56.961 56.287 -0.055 0.000 0.962 172 K CB 1.400 33.864 32.500 -0.059 0.000 0.953 172 K HN 0.853 nan 8.250 nan 0.000 0.475 173 S N -0.267 115.397 115.700 -0.061 0.000 2.588 173 S HA 0.847 5.261 4.470 -0.093 0.000 0.275 173 S C -1.203 173.359 174.600 -0.064 0.000 1.130 173 S CA -0.994 57.165 58.200 -0.068 0.000 0.855 173 S CB 2.197 65.363 63.200 -0.057 0.000 1.116 173 S HN 0.601 nan 8.310 nan 0.000 0.472 174 A N 1.156 123.935 122.820 -0.069 0.000 2.515 174 A HA 0.700 4.964 4.320 -0.093 0.000 0.298 174 A C -1.127 176.456 177.584 -0.001 0.000 1.059 174 A CA -0.821 51.193 52.037 -0.039 0.000 0.698 174 A CB 0.971 19.941 19.000 -0.051 0.000 1.289 174 A HN 0.821 nan 8.150 nan 0.000 0.404 175 D N 0.332 120.747 120.400 0.024 0.000 2.443 175 D HA 0.301 4.885 4.640 -0.093 0.000 0.239 175 D C -1.217 175.171 176.300 0.146 0.000 1.136 175 D CA 1.312 55.340 54.000 0.047 0.000 0.879 175 D CB 0.782 41.594 40.800 0.022 0.000 1.195 175 D HN 0.346 nan 8.370 nan 0.000 0.443 176 F N 1.675 121.570 119.950 -0.092 0.000 2.946 176 F HA 0.065 4.543 4.527 -0.081 0.000 0.375 176 F C -0.125 175.630 175.800 -0.076 0.000 1.320 176 F CA -0.513 57.431 58.000 -0.094 0.000 1.181 176 F CB 0.385 39.288 39.000 -0.162 0.000 2.051 176 F HN 0.090 nan 8.300 nan 0.000 0.622 177 T N -1.342 113.126 114.554 -0.144 0.000 2.902 177 T HA 0.340 4.634 4.350 -0.093 0.000 0.280 177 T C 0.485 175.083 174.700 -0.170 0.000 0.992 177 T CA -0.187 61.837 62.100 -0.127 0.000 1.015 177 T CB 1.160 69.991 68.868 -0.062 0.000 1.044 177 T HN 0.472 nan 8.240 nan 0.000 0.520 178 N N -1.328 117.325 118.700 -0.079 0.000 2.725 178 N HA -0.186 4.498 4.740 -0.093 0.000 0.249 178 N C -0.981 174.504 175.510 -0.042 0.000 1.103 178 N CA 0.497 53.518 53.050 -0.048 0.000 0.707 178 N CB -1.727 36.729 38.487 -0.052 0.000 1.043 178 N HN 0.629 nan 8.380 nan 0.000 0.553 179 F N 1.511 121.352 119.950 -0.182 0.000 2.410 179 F HA 0.326 4.802 4.527 -0.085 0.000 0.348 179 F C 0.311 176.190 175.800 0.131 0.000 1.106 179 F CA -1.113 56.828 58.000 -0.098 0.000 1.163 179 F CB 0.750 39.678 39.000 -0.121 0.000 1.129 179 F HN -0.042 nan 8.300 nan 0.000 0.516 180 D N 8.620 128.631 120.400 -0.649 0.000 2.396 180 D HA 0.252 4.836 4.640 -0.093 0.000 0.225 180 D C -1.713 174.251 176.300 -0.560 0.000 1.121 180 D CA -2.423 51.347 54.000 -0.383 0.000 0.853 180 D CB 1.500 42.154 40.800 -0.244 0.000 1.043 180 D HN 0.311 nan 8.370 nan 0.000 0.500 181 P HA -0.072 nan 4.420 nan 0.000 0.230 181 P C 0.979 178.307 177.300 0.048 0.000 1.158 181 P CA 0.344 63.454 63.100 0.017 0.000 0.769 181 P CB 0.410 32.101 31.700 -0.015 0.000 0.807 182 R N -0.209 120.325 120.500 0.056 0.000 2.237 182 R HA 0.007 4.291 4.340 -0.093 0.000 0.219 182 R C 2.416 178.725 176.300 0.015 0.000 1.080 182 R CA 1.132 57.280 56.100 0.080 0.000 0.995 182 R CB -0.854 29.479 30.300 0.055 0.000 0.875 182 R HN 0.241 nan 8.270 nan 0.000 0.462 183 G N 0.261 109.037 108.800 -0.041 0.000 2.744 183 G HA2 -0.091 3.813 3.960 -0.093 0.000 0.211 183 G HA3 -0.091 3.813 3.960 -0.093 0.000 0.211 183 G C 1.139 176.077 174.900 0.062 0.000 1.143 183 G CA 0.095 45.191 45.100 -0.007 0.000 0.788 183 G HN 0.177 nan 8.290 nan 0.000 0.534 184 L N 0.105 121.371 121.223 0.072 0.000 2.640 184 L HA 0.386 4.670 4.340 -0.093 0.000 0.230 184 L C 0.440 177.343 176.870 0.055 0.000 1.123 184 L CA -0.210 54.685 54.840 0.093 0.000 0.900 184 L CB 0.079 42.172 42.059 0.056 0.000 1.146 184 L HN 0.050 nan 8.230 nan 0.000 0.484 185 L N 1.742 122.989 121.223 0.039 0.000 2.350 185 L HA 0.364 4.648 4.340 -0.093 0.000 0.275 185 L C -1.829 175.048 176.870 0.011 0.000 1.099 185 L CA -1.759 53.091 54.840 0.016 0.000 0.808 185 L CB 0.621 42.678 42.059 -0.004 0.000 1.149 185 L HN -0.140 nan 8.230 nan 0.000 0.442 186 P HA 0.151 nan 4.420 nan 0.000 0.279 186 P C 0.029 177.318 177.300 -0.019 0.000 1.282 186 P CA -0.449 62.650 63.100 -0.002 0.000 0.788 186 P CB 1.091 32.786 31.700 -0.007 0.000 1.139 187 E N -0.713 119.474 120.200 -0.023 0.000 2.047 187 E HA -0.056 4.238 4.350 -0.093 0.000 0.191 187 E C 0.842 177.413 176.600 -0.047 0.000 0.987 187 E CA 1.021 57.402 56.400 -0.032 0.000 0.799 187 E CB -0.121 29.561 29.700 -0.030 0.000 0.752 187 E HN 0.315 nan 8.360 nan 0.000 0.449 188 S N -0.229 115.433 115.700 -0.064 0.000 2.578 188 S HA 0.273 4.687 4.470 -0.093 0.000 0.283 188 S C 0.334 174.886 174.600 -0.080 0.000 1.195 188 S CA -0.570 57.579 58.200 -0.086 0.000 1.050 188 S CB 0.713 63.833 63.200 -0.134 0.000 1.012 188 S HN 0.141 nan 8.310 nan 0.000 0.511 189 L N 2.746 123.932 121.223 -0.062 0.000 2.872 189 L HA 0.324 4.608 4.340 -0.093 0.000 0.245 189 L C -0.222 176.679 176.870 0.051 0.000 1.211 189 L CA -0.283 54.546 54.840 -0.018 0.000 1.013 189 L CB 0.000 42.050 42.059 -0.016 0.000 1.326 189 L HN 0.531 nan 8.230 nan 0.000 0.525 190 D N 1.122 121.469 120.400 -0.088 0.000 2.399 190 D HA 0.253 4.837 4.640 -0.093 0.000 0.241 190 D C -0.419 175.820 176.300 -0.101 0.000 1.133 190 D CA 0.689 54.582 54.000 -0.178 0.000 0.890 190 D CB 0.828 41.285 40.800 -0.571 0.000 1.201 190 D HN 0.122 nan 8.370 nan 0.000 0.432 191 Y N -1.652 118.616 120.300 -0.054 0.000 2.705 191 Y HA 0.624 5.119 4.550 -0.093 0.000 0.332 191 Y C -1.499 174.418 175.900 0.029 0.000 1.221 191 Y CA -1.433 56.640 58.100 -0.044 0.000 1.059 191 Y CB 1.105 39.574 38.460 0.015 0.000 1.298 191 Y HN 0.233 nan 8.280 nan 0.000 0.459 192 W N 0.690 122.266 121.300 0.460 0.000 2.689 192 W HA 0.632 5.235 4.660 -0.094 0.000 0.340 192 W C -0.843 175.931 176.519 0.426 0.000 1.060 192 W CA -0.751 56.789 57.345 0.326 0.000 1.218 192 W CB 2.339 31.956 29.460 0.262 0.000 1.410 192 W HN 0.715 nan 8.180 nan 0.000 0.528 193 T N 2.556 117.468 114.554 0.595 0.000 2.933 193 T HA 0.662 4.956 4.350 -0.093 0.000 0.305 193 T C -1.733 173.222 174.700 0.425 0.000 1.092 193 T CA -0.221 62.145 62.100 0.442 0.000 1.008 193 T CB 1.350 70.425 68.868 0.345 0.000 1.102 193 T HN 0.328 nan 8.240 nan 0.000 0.469 194 Y N 2.023 122.457 120.300 0.223 0.000 2.624 194 Y HA 0.764 5.257 4.550 -0.094 0.000 0.334 194 Y C -3.279 172.748 175.900 0.213 0.000 1.155 194 Y CA -2.492 55.717 58.100 0.181 0.000 1.046 194 Y CB 0.745 39.296 38.460 0.151 0.000 1.316 194 Y HN 0.395 nan 8.280 nan 0.000 0.457 195 P HA 0.501 nan 4.420 nan 0.000 0.286 195 P C -0.474 176.892 177.300 0.110 0.000 1.269 195 P CA 0.395 63.524 63.100 0.049 0.000 0.787 195 P CB 1.988 33.752 31.700 0.107 0.000 0.920 196 G N 1.657 110.518 108.800 0.102 0.000 3.003 196 G HA2 0.654 4.558 3.960 -0.093 0.000 0.243 196 G HA3 0.654 4.558 3.960 -0.093 0.000 0.243 196 G C -0.940 174.120 174.900 0.268 0.000 1.176 196 G CA -0.347 44.926 45.100 0.289 0.000 0.812 196 G HN 0.653 nan 8.290 nan 0.000 0.584 197 S N -1.554 114.377 115.700 0.386 0.000 2.720 197 S HA 0.719 5.133 4.470 -0.093 0.000 0.287 197 S C -0.615 174.191 174.600 0.343 0.000 1.168 197 S CA -0.782 57.571 58.200 0.255 0.000 0.832 197 S CB 0.957 64.260 63.200 0.172 0.000 1.166 197 S HN 0.613 nan 8.310 nan 0.000 0.493 198 L N 1.437 122.764 121.223 0.173 0.000 2.439 198 L HA 0.295 4.579 4.340 -0.093 0.000 0.269 198 L C 1.692 178.680 176.870 0.197 0.000 1.179 198 L CA 0.013 54.957 54.840 0.174 0.000 0.828 198 L CB 0.728 42.804 42.059 0.029 0.000 1.106 198 L HN 1.095 nan 8.230 nan 0.000 0.467 199 T N -3.641 111.075 114.554 0.270 0.000 3.086 199 T HA 0.072 4.366 4.350 -0.093 0.000 0.250 199 T C 0.524 175.315 174.700 0.152 0.000 1.074 199 T CA 0.089 62.332 62.100 0.238 0.000 0.988 199 T CB -0.304 68.726 68.868 0.270 0.000 0.988 199 T HN 0.728 nan 8.240 nan 0.000 0.530 200 T N -1.012 113.468 114.554 -0.122 0.000 2.907 200 T HA 0.643 4.937 4.350 -0.093 0.000 0.292 200 T C -3.372 170.680 174.700 -1.080 0.000 1.043 200 T CA -2.483 59.177 62.100 -0.735 0.000 1.003 200 T CB 1.835 70.379 68.868 -0.540 0.000 1.084 200 T HN -0.237 nan 8.240 nan 0.000 0.483 201 P HA 0.135 nan 4.420 nan 0.000 0.267 201 P C -1.618 174.982 177.300 -1.167 0.000 1.201 201 P CA -1.080 60.881 63.100 -1.898 0.000 0.775 201 P CB 0.084 29.956 31.700 -3.047 0.000 0.854 202 P HA 0.031 nan 4.420 nan 0.000 0.247 202 P C 0.127 177.176 177.300 -0.418 0.000 1.225 202 P CA 0.360 63.040 63.100 -0.699 0.000 0.768 202 P CB -0.197 31.384 31.700 -0.198 0.000 1.020 203 L N -2.654 118.323 121.223 -0.410 0.000 3.737 203 L HA -0.207 4.077 4.340 -0.093 0.000 0.418 203 L C 0.357 177.192 176.870 -0.058 0.000 1.216 203 L CA 0.072 54.803 54.840 -0.183 0.000 0.915 203 L CB -2.308 39.670 42.059 -0.135 0.000 1.834 203 L HN 0.091 nan 8.230 nan 0.000 0.943 204 L N 0.667 121.852 121.223 -0.063 0.000 2.490 204 L HA 0.036 4.320 4.340 -0.093 0.000 0.274 204 L C 1.203 178.075 176.870 0.003 0.000 1.201 204 L CA 0.358 55.180 54.840 -0.029 0.000 0.869 204 L CB 0.188 42.213 42.059 -0.055 0.000 1.123 204 L HN 0.175 nan 8.230 nan 0.000 0.484 205 E N 2.454 122.663 120.200 0.015 0.000 1.964 205 E HA 0.069 4.363 4.350 -0.093 0.000 0.264 205 E C 0.076 176.684 176.600 0.012 0.000 1.120 205 E CA -0.174 56.249 56.400 0.039 0.000 1.061 205 E CB 0.377 30.108 29.700 0.051 0.000 1.190 205 E HN 0.634 nan 8.360 nan 0.000 0.459 206 C N 2.062 121.358 119.300 -0.006 0.000 3.657 206 C HA 0.262 4.666 4.460 -0.093 0.000 0.291 206 C C 0.048 175.017 174.990 -0.035 0.000 1.572 206 C CA -0.184 58.816 59.018 -0.031 0.000 1.818 206 C CB -0.375 27.319 27.740 -0.078 0.000 2.903 206 C HN 0.266 nan 8.230 nan 0.000 0.632 207 V N 2.030 121.909 119.914 -0.058 0.000 2.483 207 V HA 0.427 4.491 4.120 -0.093 0.000 0.295 207 V C 0.282 176.254 176.094 -0.204 0.000 1.035 207 V CA 0.111 62.297 62.300 -0.190 0.000 0.896 207 V CB 1.670 33.255 31.823 -0.397 0.000 0.986 207 V HN 0.379 nan 8.190 nan 0.000 0.447 208 T N 4.356 118.749 114.554 -0.269 0.000 2.781 208 T HA 0.322 4.616 4.350 -0.093 0.000 0.305 208 T C -0.597 173.892 174.700 -0.352 0.000 1.001 208 T CA -0.064 61.895 62.100 -0.236 0.000 0.950 208 T CB 0.086 68.823 68.868 -0.219 0.000 0.955 208 T HN 0.571 nan 8.240 nan 0.000 0.471 209 W N 3.715 124.791 121.300 -0.373 0.000 2.315 209 W HA 0.563 5.165 4.660 -0.097 0.000 0.316 209 W C 0.023 176.404 176.519 -0.229 0.000 1.211 209 W CA -0.742 56.390 57.345 -0.354 0.000 1.201 209 W CB 0.596 29.703 29.460 -0.589 0.000 1.184 209 W HN 0.447 nan 8.180 nan 0.000 0.544 210 I N 4.744 125.361 120.570 0.079 0.000 2.466 210 I HA 0.185 4.299 4.170 -0.093 0.000 0.279 210 I C -0.810 175.376 176.117 0.115 0.000 1.033 210 I CA -0.862 60.443 61.300 0.008 0.000 1.123 210 I CB 0.816 38.645 38.000 -0.285 0.000 1.237 210 I HN -0.083 nan 8.210 nan 0.000 0.460 211 V N 6.912 126.971 119.914 0.242 0.000 2.350 211 V HA 0.358 4.422 4.120 -0.093 0.000 0.276 211 V C 0.421 176.681 176.094 0.277 0.000 1.028 211 V CA -0.600 61.805 62.300 0.175 0.000 0.860 211 V CB 1.482 33.386 31.823 0.134 0.000 0.990 211 V HN 0.495 nan 8.190 nan 0.000 0.453 212 L N 4.429 125.707 121.223 0.092 0.000 2.426 212 L HA 0.254 4.538 4.340 -0.093 0.000 0.271 212 L C 1.716 178.650 176.870 0.107 0.000 1.169 212 L CA 0.001 54.881 54.840 0.068 0.000 0.836 212 L CB 0.447 42.502 42.059 -0.005 0.000 1.112 212 L HN 0.710 nan 8.230 nan 0.000 0.465 213 K N 2.393 122.705 120.400 -0.146 0.000 2.062 213 K HA -0.083 4.181 4.320 -0.093 0.000 0.205 213 K C 0.666 177.254 176.600 -0.020 0.000 1.051 213 K CA 0.942 57.051 56.287 -0.297 0.000 0.941 213 K CB 0.233 32.197 32.500 -0.894 0.000 0.719 213 K HN 0.649 nan 8.250 nan 0.000 0.440 214 E N 2.593 122.747 120.200 -0.077 0.000 2.152 214 E HA 0.155 4.449 4.350 -0.093 0.000 0.285 214 E C -2.365 174.260 176.600 0.042 0.000 1.043 214 E CA -2.454 53.935 56.400 -0.019 0.000 0.839 214 E CB 1.052 30.711 29.700 -0.068 0.000 1.069 214 E HN 0.151 nan 8.360 nan 0.000 0.399 215 P HA 0.172 nan 4.420 nan 0.000 0.278 215 P C -0.226 177.114 177.300 0.067 0.000 1.258 215 P CA -0.321 62.813 63.100 0.057 0.000 0.811 215 P CB 0.881 32.571 31.700 -0.016 0.000 1.063 216 I N -1.521 119.097 120.570 0.081 0.000 2.577 216 I HA 0.547 4.661 4.170 -0.093 0.000 0.305 216 I C 0.033 176.209 176.117 0.098 0.000 0.986 216 I CA -0.877 60.473 61.300 0.083 0.000 1.189 216 I CB 1.699 39.755 38.000 0.093 0.000 1.355 216 I HN 0.227 nan 8.210 nan 0.000 0.476 217 S N 4.551 120.299 115.700 0.080 0.000 2.525 217 S HA 0.804 5.218 4.470 -0.093 0.000 0.290 217 S C -0.239 174.393 174.600 0.052 0.000 1.152 217 S CA -0.601 57.642 58.200 0.072 0.000 1.072 217 S CB 1.647 64.883 63.200 0.059 0.000 1.027 217 S HN 0.922 nan 8.310 nan 0.000 0.500 218 V N -0.481 119.450 119.914 0.029 0.000 3.074 218 V HA 0.903 4.967 4.120 -0.093 0.000 0.314 218 V C 0.090 176.160 176.094 -0.039 0.000 1.117 218 V CA -0.807 61.483 62.300 -0.016 0.000 1.014 218 V CB 1.316 33.096 31.823 -0.072 0.000 1.057 218 V HN 1.155 nan 8.190 nan 0.000 0.438 219 S N 0.838 116.502 115.700 -0.059 0.000 2.632 219 S HA 0.310 4.724 4.470 -0.093 0.000 0.267 219 S C 1.373 175.921 174.600 -0.088 0.000 1.276 219 S CA 0.411 58.577 58.200 -0.056 0.000 0.998 219 S CB 1.226 64.399 63.200 -0.044 0.000 0.953 219 S HN 1.475 nan 8.310 nan 0.000 0.547 220 S N 0.648 116.310 115.700 -0.063 0.000 2.370 220 S HA -0.161 4.253 4.470 -0.093 0.000 0.226 220 S C 1.565 176.109 174.600 -0.093 0.000 1.033 220 S CA 1.808 59.968 58.200 -0.068 0.000 1.011 220 S CB -0.870 62.307 63.200 -0.038 0.000 0.852 220 S HN 0.799 nan 8.310 nan 0.000 0.457 221 E N 1.015 121.167 120.200 -0.081 0.000 2.110 221 E HA -0.111 4.183 4.350 -0.093 0.000 0.193 221 E C 2.371 178.892 176.600 -0.132 0.000 0.988 221 E CA 1.259 57.608 56.400 -0.084 0.000 0.804 221 E CB -0.225 29.441 29.700 -0.057 0.000 0.745 221 E HN 0.625 nan 8.360 nan 0.000 0.458 222 Q N -0.004 119.696 119.800 -0.167 0.000 2.050 222 Q HA -0.121 4.163 4.340 -0.093 0.000 0.202 222 Q C 2.270 177.975 176.000 -0.493 0.000 0.980 222 Q CA 1.599 57.248 55.803 -0.257 0.000 0.840 222 Q CB -0.035 28.567 28.738 -0.227 0.000 0.898 222 Q HN 0.201 nan 8.270 nan 0.000 0.424 223 V N 1.100 120.710 119.914 -0.506 0.000 2.515 223 V HA -0.240 3.824 4.120 -0.093 0.000 0.250 223 V C 2.202 178.054 176.094 -0.403 0.000 1.058 223 V CA 1.292 63.193 62.300 -0.665 0.000 1.064 223 V CB -0.566 31.044 31.823 -0.355 0.000 0.675 223 V HN 0.343 nan 8.190 nan 0.000 0.461 224 L N -0.459 120.632 121.223 -0.221 0.000 2.079 224 L HA -0.233 4.051 4.340 -0.093 0.000 0.210 224 L C 2.629 179.442 176.870 -0.095 0.000 1.081 224 L CA 1.607 56.382 54.840 -0.109 0.000 0.752 224 L CB -0.375 41.641 42.059 -0.072 0.000 0.896 224 L HN 0.262 nan 8.230 nan 0.000 0.433 225 K N -0.843 119.480 120.400 -0.129 0.000 2.147 225 K HA -0.141 4.123 4.320 -0.093 0.000 0.205 225 K C 1.766 178.352 176.600 -0.024 0.000 1.049 225 K CA 1.240 57.483 56.287 -0.074 0.000 0.936 225 K CB -0.236 32.219 32.500 -0.075 0.000 0.722 225 K HN 0.048 nan 8.250 nan 0.000 0.446 226 F N 1.031 120.728 119.950 -0.420 0.000 2.134 226 F HA -0.101 4.377 4.527 -0.081 0.000 0.299 226 F C 1.696 177.267 175.800 -0.382 0.000 1.097 226 F CA 1.177 58.739 58.000 -0.730 0.000 1.264 226 F CB -0.578 37.535 39.000 -1.479 0.000 1.001 226 F HN -0.018 nan 8.300 nan 0.000 0.479 227 R N 0.271 120.799 120.500 0.046 0.000 2.328 227 R HA -0.090 4.194 4.340 -0.093 0.000 0.207 227 R C 1.470 177.853 176.300 0.138 0.000 1.056 227 R CA 0.610 56.850 56.100 0.233 0.000 1.016 227 R CB -0.269 30.141 30.300 0.184 0.000 0.872 227 R HN 0.304 nan 8.270 nan 0.000 0.471 228 K N 0.261 120.697 120.400 0.061 0.000 2.374 228 K HA 0.159 4.423 4.320 -0.093 0.000 0.196 228 K C 0.398 177.005 176.600 0.010 0.000 1.023 228 K CA -0.021 56.281 56.287 0.024 0.000 1.103 228 K CB 0.396 32.891 32.500 -0.008 0.000 0.848 228 K HN 0.070 nan 8.250 nan 0.000 0.528 229 L N 1.152 122.395 121.223 0.033 0.000 2.476 229 L HA 0.079 4.363 4.340 -0.093 0.000 0.255 229 L C 0.097 176.954 176.870 -0.022 0.000 1.218 229 L CA -0.076 54.771 54.840 0.013 0.000 0.819 229 L CB 0.396 42.508 42.059 0.088 0.000 1.119 229 L HN 0.123 nan 8.230 nan 0.000 0.485 230 N N -0.603 118.073 118.700 -0.041 0.000 2.269 230 N HA 0.271 4.955 4.740 -0.093 0.000 0.304 230 N C -0.103 175.384 175.510 -0.038 0.000 1.072 230 N CA -0.706 52.315 53.050 -0.049 0.000 0.802 230 N CB 1.772 40.258 38.487 -0.001 0.000 1.348 230 N HN 0.350 nan 8.380 nan 0.000 0.484 231 F N 0.602 120.567 119.950 0.025 0.000 2.234 231 F HA -0.024 4.424 4.527 -0.132 0.000 0.296 231 F C 1.632 177.389 175.800 -0.071 0.000 1.089 231 F CA 0.310 58.297 58.000 -0.021 0.000 1.343 231 F CB -0.227 38.775 39.000 0.003 0.000 1.040 231 F HN 0.500 nan 8.300 nan 0.000 0.498 232 N N 0.750 119.541 118.700 0.152 0.000 2.399 232 N HA 0.164 4.848 4.740 -0.093 0.000 0.250 232 N C 0.476 175.986 175.510 -0.001 0.000 1.272 232 N CA 0.325 53.402 53.050 0.046 0.000 0.928 232 N CB 0.810 39.324 38.487 0.045 0.000 1.158 232 N HN 0.108 nan 8.380 nan 0.000 0.463 233 G N -0.599 108.182 108.800 -0.031 0.000 2.580 233 G HA2 0.108 4.012 3.960 -0.093 0.000 0.278 233 G HA3 0.108 4.012 3.960 -0.093 0.000 0.278 233 G C -0.423 174.460 174.900 -0.028 0.000 1.212 233 G CA -0.578 44.497 45.100 -0.042 0.000 0.939 233 G HN 0.759 nan 8.290 nan 0.000 0.513 234 E N -0.741 119.441 120.200 -0.031 0.000 2.414 234 E HA 0.334 4.628 4.350 -0.093 0.000 0.263 234 E C 1.379 177.966 176.600 -0.022 0.000 1.000 234 E CA 0.946 57.332 56.400 -0.024 0.000 0.914 234 E CB 0.157 29.841 29.700 -0.027 0.000 0.948 234 E HN 0.984 nan 8.360 nan 0.000 0.444 235 G N 3.491 112.281 108.800 -0.016 0.000 2.225 235 G HA2 -0.299 3.605 3.960 -0.093 0.000 0.254 235 G HA3 -0.299 3.605 3.960 -0.093 0.000 0.254 235 G C 0.084 174.977 174.900 -0.011 0.000 0.988 235 G CA 0.510 45.602 45.100 -0.013 0.000 0.625 235 G HN 0.599 nan 8.290 nan 0.000 0.527 236 E N 0.947 121.141 120.200 -0.011 0.000 2.280 236 E HA 0.481 4.775 4.350 -0.093 0.000 0.261 236 E C -2.384 174.218 176.600 0.004 0.000 1.088 236 E CA -1.990 54.405 56.400 -0.008 0.000 0.915 236 E CB 0.698 30.389 29.700 -0.016 0.000 1.141 236 E HN 0.115 nan 8.360 nan 0.000 0.433 237 P HA -0.043 nan 4.420 nan 0.000 0.268 237 P C -0.883 176.437 177.300 0.033 0.000 1.204 237 P CA 0.239 63.352 63.100 0.020 0.000 0.768 237 P CB 0.378 32.091 31.700 0.022 0.000 0.842 238 E N 2.816 123.038 120.200 0.036 0.000 2.299 238 E HA 0.027 4.321 4.350 -0.093 0.000 0.272 238 E C -0.696 175.948 176.600 0.073 0.000 1.043 238 E CA -0.042 56.386 56.400 0.047 0.000 0.895 238 E CB 0.252 29.972 29.700 0.034 0.000 1.011 238 E HN 0.363 nan 8.360 nan 0.000 0.432 239 E N 4.698 124.962 120.200 0.105 0.000 2.220 239 E HA 0.236 4.530 4.350 -0.093 0.000 0.256 239 E C -0.689 175.995 176.600 0.139 0.000 0.881 239 E CA -0.502 56.001 56.400 0.171 0.000 0.766 239 E CB 1.418 31.279 29.700 0.269 0.000 1.187 239 E HN 0.503 nan 8.360 nan 0.000 0.419 240 L N 3.118 124.394 121.223 0.088 0.000 2.490 240 L HA 0.121 4.405 4.340 -0.093 0.000 0.274 240 L C 0.577 177.318 176.870 -0.214 0.000 1.201 240 L CA 0.302 55.140 54.840 -0.002 0.000 0.869 240 L CB 0.283 42.374 42.059 0.054 0.000 1.123 240 L HN 0.549 nan 8.230 nan 0.000 0.484 241 M N 6.295 125.634 119.600 -0.435 0.000 2.557 241 M HA 0.330 4.754 4.480 -0.093 0.000 0.328 241 M C -0.812 175.281 176.300 -0.344 0.000 1.423 241 M CA -0.332 54.338 55.300 -1.050 0.000 1.418 241 M CB -0.106 32.097 32.600 -0.662 0.000 1.381 241 M HN 0.455 nan 8.290 nan 0.000 0.467 242 V N 0.915 120.661 119.914 -0.281 0.000 3.114 242 V HA 0.575 4.639 4.120 -0.093 0.000 0.308 242 V C -0.446 175.632 176.094 -0.028 0.000 1.168 242 V CA -0.917 61.357 62.300 -0.043 0.000 1.015 242 V CB 1.958 33.888 31.823 0.178 0.000 1.050 242 V HN 0.734 nan 8.190 nan 0.000 0.433 243 D N 2.149 122.557 120.400 0.013 0.000 2.723 243 D HA -0.148 4.436 4.640 -0.093 0.000 0.236 243 D C 0.248 176.325 176.300 -0.371 0.000 1.138 243 D CA 1.381 55.403 54.000 0.037 0.000 0.676 243 D CB -0.946 39.883 40.800 0.048 0.000 1.069 243 D HN 1.073 nan 8.370 nan 0.000 0.430 244 N N 0.392 118.810 118.700 -0.470 0.000 2.802 244 N HA 0.068 4.752 4.740 -0.093 0.000 0.288 244 N C -0.053 175.118 175.510 -0.564 0.000 1.268 244 N CA -0.546 51.836 53.050 -1.114 0.000 1.035 244 N CB -0.458 37.587 38.487 -0.737 0.000 1.353 244 N HN 0.445 nan 8.380 nan 0.000 0.522 245 W N -0.557 120.587 121.300 -0.259 0.000 2.761 245 W HA 0.550 5.154 4.660 -0.094 0.000 0.340 245 W C -0.525 176.125 176.519 0.218 0.000 1.072 245 W CA -1.095 56.295 57.345 0.076 0.000 1.215 245 W CB 0.783 30.284 29.460 0.069 0.000 1.420 245 W HN -0.133 nan 8.180 nan 0.000 0.519 246 R N 3.855 124.614 120.500 0.430 0.000 2.312 246 R HA 0.398 4.682 4.340 -0.093 0.000 0.311 246 R C -2.117 174.349 176.300 0.277 0.000 1.004 246 R CA -1.581 54.650 56.100 0.219 0.000 0.902 246 R CB 1.504 31.939 30.300 0.226 0.000 1.073 246 R HN 0.165 nan 8.270 nan 0.000 0.457 247 P HA 0.029 nan 4.420 nan 0.000 0.272 247 P C -0.861 176.493 177.300 0.090 0.000 1.240 247 P CA -0.229 63.020 63.100 0.247 0.000 0.791 247 P CB 0.610 32.383 31.700 0.122 0.000 0.978 248 A N 2.311 125.165 122.820 0.056 0.000 2.531 248 A HA 0.094 4.358 4.320 -0.093 0.000 0.236 248 A C 0.517 178.075 177.584 -0.043 0.000 1.062 248 A CA 0.234 52.249 52.037 -0.036 0.000 0.760 248 A CB -0.398 18.570 19.000 -0.053 0.000 0.995 248 A HN 0.457 nan 8.150 nan 0.000 0.501 249 Q N 0.795 120.556 119.800 -0.065 0.000 2.241 249 Q HA 0.472 4.756 4.340 -0.093 0.000 0.262 249 Q C -2.517 173.450 176.000 -0.055 0.000 1.014 249 Q CA -2.090 53.685 55.803 -0.046 0.000 0.885 249 Q CB 0.308 29.033 28.738 -0.022 0.000 1.311 249 Q HN 0.473 nan 8.270 nan 0.000 0.461 250 P HA -0.009 nan 4.420 nan 0.000 0.267 250 P C 0.484 177.760 177.300 -0.039 0.000 1.205 250 P CA -0.076 63.000 63.100 -0.040 0.000 0.765 250 P CB 0.485 32.169 31.700 -0.027 0.000 0.828 251 L N 4.167 125.355 121.223 -0.057 0.000 2.156 251 L HA -0.100 4.184 4.340 -0.093 0.000 0.208 251 L C 1.157 178.017 176.870 -0.016 0.000 1.095 251 L CA 1.542 56.345 54.840 -0.062 0.000 0.770 251 L CB -0.770 41.233 42.059 -0.093 0.000 0.914 251 L HN 0.409 nan 8.230 nan 0.000 0.439 252 K N -0.818 119.575 120.400 -0.012 0.000 1.779 252 K HA -0.369 3.895 4.320 -0.093 0.000 0.128 252 K C 0.358 176.965 176.600 0.011 0.000 1.288 252 K CA 2.030 58.319 56.287 0.003 0.000 0.398 252 K CB -1.329 31.179 32.500 0.014 0.000 0.609 252 K HN 0.374 nan 8.250 nan 0.000 0.874 253 N N 2.118 120.833 118.700 0.025 0.000 3.250 253 N HA 0.121 4.805 4.740 -0.093 0.000 0.307 253 N C -0.866 174.671 175.510 0.046 0.000 1.355 253 N CA -0.053 53.016 53.050 0.030 0.000 1.192 253 N CB 0.267 38.772 38.487 0.030 0.000 1.478 253 N HN 0.151 nan 8.380 nan 0.000 0.543 254 R N 0.368 120.896 120.500 0.046 0.000 2.771 254 R HA 0.367 4.651 4.340 -0.093 0.000 0.274 254 R C -1.015 175.317 176.300 0.054 0.000 0.987 254 R CA -0.764 55.380 56.100 0.074 0.000 0.908 254 R CB 2.079 32.451 30.300 0.119 0.000 1.213 254 R HN 0.190 nan 8.270 nan 0.000 0.468 255 Q N 2.160 122.007 119.800 0.079 0.000 2.353 255 Q HA 0.452 4.736 4.340 -0.093 0.000 0.268 255 Q C -1.149 174.913 176.000 0.104 0.000 1.045 255 Q CA -0.642 55.198 55.803 0.063 0.000 0.811 255 Q CB 1.714 30.485 28.738 0.055 0.000 1.305 255 Q HN 0.538 nan 8.270 nan 0.000 0.447 256 I N 3.939 124.553 120.570 0.073 0.000 2.325 256 I HA 0.266 4.380 4.170 -0.093 0.000 0.291 256 I C -0.275 175.933 176.117 0.151 0.000 1.019 256 I CA -0.328 61.049 61.300 0.128 0.000 1.302 256 I CB 0.991 38.996 38.000 0.008 0.000 1.401 256 I HN 0.413 nan 8.210 nan 0.000 0.485 257 K N 5.323 125.844 120.400 0.201 0.000 2.138 257 K HA 0.764 5.028 4.320 -0.093 0.000 0.263 257 K C -0.545 176.157 176.600 0.170 0.000 0.965 257 K CA -0.620 55.750 56.287 0.138 0.000 0.868 257 K CB 2.040 34.597 32.500 0.094 0.000 1.083 257 K HN 0.659 nan 8.250 nan 0.000 0.443 258 A N 0.753 123.584 122.820 0.019 0.000 2.340 258 A HA 0.311 4.575 4.320 -0.093 0.000 0.331 258 A C 0.553 177.947 177.584 -0.317 0.000 1.140 258 A CA -0.673 51.238 52.037 -0.211 0.000 0.801 258 A CB 1.023 19.735 19.000 -0.481 0.000 1.234 258 A HN 0.763 nan 8.150 nan 0.000 0.469 259 S N 0.282 115.703 115.700 -0.465 0.000 2.575 259 S HA 0.405 4.819 4.470 -0.093 0.000 0.215 259 S C 0.038 174.689 174.600 0.085 0.000 0.966 259 S CA 0.087 58.060 58.200 -0.378 0.000 0.911 259 S CB -0.838 61.787 63.200 -0.958 0.000 0.780 259 S HN 1.183 nan 8.310 nan 0.000 0.514 260 F N 0.172 120.125 119.950 0.006 0.000 2.664 260 F HA 0.864 5.335 4.527 -0.094 0.000 0.317 260 F C -0.825 174.871 175.800 -0.173 0.000 1.108 260 F CA -1.477 56.484 58.000 -0.065 0.000 0.957 260 F CB 1.035 39.914 39.000 -0.202 0.000 1.365 260 F HN 0.055 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.184 120.400 -0.360 0.000 2.780 261 K HA 0.000 4.264 4.320 -0.093 0.000 0.191 261 K CA 0.000 56.032 56.287 -0.425 0.000 0.838 261 K CB 0.000 32.053 32.500 -0.746 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543