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 1ty2_1_C DATA FIRST_RESID 4 DATA SEQUENCE SENIKDVKLQ LNYAYEIIPV DYTNCNIDYL TTHDFYIDIS SYKKKNFSVD DATA SEQUENCE SEVESYITTK FTKNQKVNIF GLPYIFTRYD VYYIYGGVTP SVNSNSENSK DATA SEQUENCE IVGNLLIDGV QQKTLINPIK IDKPIFTIQE FDFKIRQYLM QTYKIYDPNS DATA SEQUENCE PYIKGQLEIA INGNKHESFN LYDATSSSTR SDIFKKYKDN KTINMKDFSH DATA SEQUENCE FDIYLWTK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.607 174.600 0.011 0.000 1.055 4 S CA 0.000 58.207 58.200 0.012 0.000 1.107 4 S CB 0.000 63.201 63.200 0.002 0.000 0.593 5 E N 1.168 121.378 120.200 0.016 0.000 2.110 5 E HA 0.084 4.433 4.350 -0.000 0.000 0.193 5 E C 0.872 177.479 176.600 0.012 0.000 0.988 5 E CA 1.605 58.014 56.400 0.013 0.000 0.804 5 E CB -0.081 29.628 29.700 0.015 0.000 0.745 5 E HN 0.959 nan 8.360 nan 0.000 0.458 6 N N -3.586 115.123 118.700 0.016 0.000 3.630 6 N HA 0.226 4.966 4.740 -0.000 0.000 0.366 6 N C -0.513 175.007 175.510 0.017 0.000 1.250 6 N CA 0.176 53.234 53.050 0.014 0.000 0.728 6 N CB -0.084 38.412 38.487 0.014 0.000 3.123 6 N HN 0.058 nan 8.380 nan 0.000 0.452 7 I N 0.269 120.851 120.570 0.021 0.000 3.557 7 I HA 0.042 4.212 4.170 -0.000 0.000 0.259 7 I C 1.869 178.014 176.117 0.046 0.000 1.108 7 I CA 0.570 61.885 61.300 0.024 0.000 1.536 7 I CB -1.479 36.527 38.000 0.010 0.000 1.727 7 I HN 0.592 nan 8.210 nan 0.000 0.408 8 K N 1.154 121.575 120.400 0.035 0.000 2.365 8 K HA -0.023 4.296 4.320 -0.000 0.000 0.199 8 K C 0.984 177.596 176.600 0.020 0.000 1.045 8 K CA 1.359 57.668 56.287 0.038 0.000 0.962 8 K CB -0.016 32.499 32.500 0.025 0.000 0.759 8 K HN 0.122 nan 8.250 nan 0.000 0.469 9 D N 1.471 121.881 120.400 0.016 0.000 2.097 9 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 9 D C 2.068 178.368 176.300 -0.001 0.000 0.984 9 D CA 1.043 55.045 54.000 0.002 0.000 0.826 9 D CB -0.169 40.636 40.800 0.008 0.000 0.973 9 D HN 0.046 nan 8.370 nan 0.000 0.460 10 V N 1.195 121.129 119.914 0.033 0.000 2.295 10 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 10 V C 2.319 178.437 176.094 0.040 0.000 1.049 10 V CA 1.561 63.893 62.300 0.053 0.000 1.024 10 V CB -0.384 31.509 31.823 0.116 0.000 0.648 10 V HN 0.175 nan 8.190 nan 0.000 0.447 11 K N -0.437 120.024 120.400 0.101 0.000 2.057 11 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 11 K C 2.136 178.692 176.600 -0.074 0.000 1.049 11 K CA 1.411 57.765 56.287 0.112 0.000 0.931 11 K CB -0.410 32.234 32.500 0.239 0.000 0.714 11 K HN 0.249 nan 8.250 nan 0.000 0.440 12 L N 1.558 122.710 121.223 -0.119 0.000 2.046 12 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 12 L C 2.290 178.924 176.870 -0.394 0.000 1.077 12 L CA 1.710 56.357 54.840 -0.321 0.000 0.747 12 L CB -0.285 41.627 42.059 -0.246 0.000 0.896 12 L HN 0.153 nan 8.230 nan 0.000 0.432 13 Q N -0.634 119.048 119.800 -0.197 0.000 2.046 13 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 13 Q C 2.382 178.300 176.000 -0.137 0.000 0.975 13 Q CA 1.783 57.510 55.803 -0.127 0.000 0.836 13 Q CB -0.557 28.140 28.738 -0.069 0.000 0.896 13 Q HN 0.505 nan 8.270 nan 0.000 0.428 14 L N 0.769 121.859 121.223 -0.222 0.000 2.083 14 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 14 L C 2.312 179.028 176.870 -0.256 0.000 1.083 14 L CA 1.077 55.723 54.840 -0.324 0.000 0.752 14 L CB -0.503 41.037 42.059 -0.865 0.000 0.899 14 L HN 0.359 nan 8.230 nan 0.000 0.433 15 N N -0.503 118.038 118.700 -0.266 0.000 2.069 15 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 15 N C 2.039 177.688 175.510 0.230 0.000 1.031 15 N CA 1.481 54.550 53.050 0.031 0.000 0.852 15 N CB -0.117 38.331 38.487 -0.065 0.000 1.018 15 N HN 0.348 nan 8.380 nan 0.000 0.423 16 Y N 0.107 120.442 120.300 0.059 0.000 2.337 16 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 16 Y C 2.613 178.537 175.900 0.041 0.000 1.123 16 Y CA 0.125 58.256 58.100 0.051 0.000 1.201 16 Y CB -0.009 38.462 38.460 0.019 0.000 1.011 16 Y HN 0.225 nan 8.280 nan 0.000 0.545 17 A N 0.003 122.909 122.820 0.143 0.000 1.877 17 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 17 A C 1.539 179.184 177.584 0.102 0.000 1.186 17 A CA 1.485 53.504 52.037 -0.031 0.000 0.620 17 A CB -1.188 17.670 19.000 -0.236 0.000 0.822 17 A HN 0.535 nan 8.150 nan 0.000 0.443 18 Y N 0.279 120.778 120.300 0.330 0.000 2.529 18 Y HA 0.090 4.640 4.550 -0.000 0.000 0.290 18 Y C 0.582 176.706 175.900 0.374 0.000 1.177 18 Y CA 0.277 58.640 58.100 0.438 0.000 1.305 18 Y CB 0.360 39.046 38.460 0.377 0.000 1.047 18 Y HN 0.177 nan 8.280 nan 0.000 0.522 19 E N 1.463 121.888 120.200 0.375 0.000 1.814 19 E HA 0.225 4.574 4.350 -0.000 0.000 0.264 19 E C -0.852 175.878 176.600 0.216 0.000 1.179 19 E CA 0.031 56.596 56.400 0.274 0.000 0.972 19 E CB 0.005 29.843 29.700 0.230 0.000 1.077 19 E HN 0.202 nan 8.360 nan 0.000 0.417 20 I N 1.872 122.598 120.570 0.261 0.000 2.984 20 I HA 0.237 4.407 4.170 -0.000 0.000 0.303 20 I C -1.714 174.442 176.117 0.064 0.000 1.381 20 I CA -0.931 60.445 61.300 0.126 0.000 0.988 20 I CB 1.638 39.704 38.000 0.110 0.000 1.307 20 I HN 0.026 nan 8.210 nan 0.000 0.460 21 I N 6.679 127.187 120.570 -0.102 0.000 2.342 21 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 21 I C -2.176 173.684 176.117 -0.429 0.000 1.010 21 I CA -1.903 59.275 61.300 -0.203 0.000 1.308 21 I CB 0.522 38.394 38.000 -0.214 0.000 1.400 21 I HN 0.407 nan 8.210 nan 0.000 0.488 22 P HA 0.194 nan 4.420 nan 0.000 0.277 22 P C -0.516 176.282 177.300 -0.836 0.000 1.240 22 P CA -0.359 62.188 63.100 -0.922 0.000 0.798 22 P CB 1.611 32.499 31.700 -1.353 0.000 0.979 23 V N 3.404 122.832 119.914 -0.809 0.000 2.405 23 V HA 0.121 4.241 4.120 -0.000 0.000 0.264 23 V C 0.376 175.994 176.094 -0.794 0.000 1.048 23 V CA 0.569 62.477 62.300 -0.654 0.000 0.966 23 V CB 0.121 31.697 31.823 -0.412 0.000 1.015 23 V HN 0.588 nan 8.190 nan 0.000 0.477 24 D N 5.041 124.860 120.400 -0.967 0.000 2.440 24 D HA 0.411 5.051 4.640 -0.000 0.000 0.252 24 D C -1.430 174.241 176.300 -1.047 0.000 1.180 24 D CA -0.226 53.274 54.000 -0.832 0.000 0.894 24 D CB 0.775 41.176 40.800 -0.665 0.000 1.111 24 D HN 0.371 nan 8.370 nan 0.000 0.544 25 Y N 0.444 120.553 120.300 -0.319 0.000 2.504 25 Y HA 0.421 4.971 4.550 -0.000 0.000 0.344 25 Y C 0.534 176.311 175.900 -0.205 0.000 1.023 25 Y CA -0.904 56.930 58.100 -0.443 0.000 1.020 25 Y CB 2.214 40.322 38.460 -0.587 0.000 1.282 25 Y HN 0.157 nan 8.280 nan 0.000 0.454 26 T N -0.824 113.762 114.554 0.055 0.000 2.912 26 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 26 T C -0.441 174.400 174.700 0.235 0.000 1.030 26 T CA -0.990 61.192 62.100 0.137 0.000 1.020 26 T CB 1.205 70.146 68.868 0.121 0.000 1.056 26 T HN 0.700 nan 8.240 nan 0.000 0.480 27 N N -0.262 118.533 118.700 0.158 0.000 2.696 27 N HA -0.142 4.598 4.740 -0.000 0.000 0.256 27 N C -0.709 174.897 175.510 0.161 0.000 1.031 27 N CA 0.398 53.535 53.050 0.144 0.000 0.730 27 N CB -1.990 36.575 38.487 0.130 0.000 0.894 27 N HN 0.734 nan 8.380 nan 0.000 0.544 28 C N 0.795 120.178 119.300 0.139 0.000 2.411 28 C HA 0.392 4.852 4.460 -0.000 0.000 0.330 28 C C 1.144 176.186 174.990 0.087 0.000 1.224 28 C CA -0.976 58.115 59.018 0.122 0.000 1.770 28 C CB 1.136 28.939 27.740 0.104 0.000 2.297 28 C HN 0.483 nan 8.230 nan 0.000 0.507 29 N N 1.307 120.055 118.700 0.081 0.000 2.514 29 N HA 0.357 5.097 4.740 -0.000 0.000 0.277 29 N C -0.643 174.921 175.510 0.090 0.000 1.126 29 N CA -0.168 52.933 53.050 0.085 0.000 0.978 29 N CB 0.413 38.945 38.487 0.076 0.000 1.106 29 N HN 0.571 nan 8.380 nan 0.000 0.461 30 I N 3.237 123.877 120.570 0.116 0.000 2.347 30 I HA 0.006 4.176 4.170 -0.000 0.000 0.294 30 I C 0.609 176.807 176.117 0.135 0.000 1.090 30 I CA -0.316 61.065 61.300 0.135 0.000 1.314 30 I CB 0.589 38.712 38.000 0.206 0.000 1.423 30 I HN 0.618 nan 8.210 nan 0.000 0.503 31 D N 5.707 126.181 120.400 0.124 0.000 2.097 31 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 31 D C -0.078 176.395 176.300 0.288 0.000 0.989 31 D CA 2.013 56.127 54.000 0.189 0.000 0.827 31 D CB 0.100 41.038 40.800 0.231 0.000 0.966 31 D HN 0.608 nan 8.370 nan 0.000 0.456 32 Y N -2.572 117.811 120.300 0.138 0.000 2.677 32 Y HA 0.572 5.122 4.550 -0.000 0.000 0.334 32 Y C -1.781 174.231 175.900 0.186 0.000 1.196 32 Y CA -1.363 56.801 58.100 0.107 0.000 1.059 32 Y CB 0.820 39.290 38.460 0.017 0.000 1.315 32 Y HN -0.277 nan 8.280 nan 0.000 0.455 33 L N 2.153 123.524 121.223 0.247 0.000 2.354 33 L HA 0.845 5.185 4.340 -0.000 0.000 0.264 33 L C -0.117 176.868 176.870 0.191 0.000 1.008 33 L CA -0.725 54.179 54.840 0.106 0.000 0.819 33 L CB 2.712 44.733 42.059 -0.065 0.000 1.339 33 L HN 1.057 nan 8.230 nan 0.000 0.420 34 T N -3.657 110.987 114.554 0.149 0.000 2.678 34 T HA 0.290 4.640 4.350 -0.000 0.000 0.260 34 T C 0.805 175.508 174.700 0.004 0.000 0.932 34 T CA -0.207 61.980 62.100 0.146 0.000 1.043 34 T CB 1.358 70.391 68.868 0.275 0.000 1.413 34 T HN 0.451 nan 8.240 nan 0.000 0.568 35 T N 0.211 114.759 114.554 -0.010 0.000 2.737 35 T HA -0.028 4.321 4.350 -0.000 0.000 0.265 35 T C 1.097 175.615 174.700 -0.303 0.000 1.038 35 T CA 1.212 63.212 62.100 -0.166 0.000 1.144 35 T CB -0.413 68.343 68.868 -0.186 0.000 0.866 35 T HN 0.624 nan 8.240 nan 0.000 0.434 36 H N 0.342 119.420 119.070 0.015 0.000 2.592 36 H HA 0.392 4.948 4.556 -0.000 0.000 0.279 36 H C -0.625 174.699 175.328 -0.008 0.000 1.089 36 H CA -0.133 55.918 56.048 0.006 0.000 1.150 36 H CB 0.516 30.308 29.762 0.049 0.000 1.575 36 H HN 0.361 nan 8.280 nan 0.000 0.547 37 D N -0.449 119.967 120.400 0.027 0.000 2.756 37 D HA 0.293 4.933 4.640 -0.000 0.000 0.226 37 D C -0.958 175.177 176.300 -0.276 0.000 1.186 37 D CA -0.400 53.536 54.000 -0.106 0.000 0.845 37 D CB 1.880 42.561 40.800 -0.199 0.000 1.610 37 D HN -0.132 nan 8.370 nan 0.000 0.465 38 F N 1.127 120.847 119.950 -0.383 0.000 2.443 38 F HA 0.461 4.988 4.527 -0.000 0.000 0.335 38 F C -0.526 174.913 175.800 -0.601 0.000 1.104 38 F CA -0.589 57.208 58.000 -0.340 0.000 1.013 38 F CB 1.110 39.938 39.000 -0.287 0.000 1.136 38 F HN 0.239 nan 8.300 nan 0.000 0.470 39 Y N 4.416 124.598 120.300 -0.197 0.000 2.555 39 Y HA 0.509 5.059 4.550 -0.000 0.000 0.326 39 Y C -0.342 175.443 175.900 -0.192 0.000 0.984 39 Y CA -0.705 57.184 58.100 -0.351 0.000 1.298 39 Y CB 0.704 38.568 38.460 -0.993 0.000 1.094 39 Y HN 0.309 nan 8.280 nan 0.000 0.500 40 I N 2.403 122.965 120.570 -0.014 0.000 2.359 40 I HA 0.220 4.390 4.170 -0.000 0.000 0.294 40 I C -0.296 175.833 176.117 0.021 0.000 0.987 40 I CA -0.798 60.508 61.300 0.009 0.000 1.225 40 I CB 1.373 39.353 38.000 -0.034 0.000 1.366 40 I HN 0.434 nan 8.210 nan 0.000 0.466 41 D N 6.868 127.294 120.400 0.043 0.000 2.295 41 D HA 0.279 4.919 4.640 -0.000 0.000 0.248 41 D C 0.372 176.692 176.300 0.033 0.000 1.154 41 D CA -0.223 53.805 54.000 0.046 0.000 0.857 41 D CB 0.847 41.681 40.800 0.058 0.000 1.117 41 D HN 0.530 nan 8.370 nan 0.000 0.468 42 I N 0.981 121.555 120.570 0.007 0.000 3.833 42 I HA 0.195 4.365 4.170 -0.000 0.000 0.328 42 I C 1.187 177.280 176.117 -0.042 0.000 1.554 42 I CA -0.427 60.836 61.300 -0.061 0.000 1.116 42 I CB 0.252 38.023 38.000 -0.383 0.000 1.182 42 I HN 0.242 nan 8.210 nan 0.000 0.459 43 S N 1.371 117.083 115.700 0.020 0.000 2.399 43 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 43 S C 2.057 176.643 174.600 -0.023 0.000 1.022 43 S CA 1.580 59.797 58.200 0.028 0.000 0.983 43 S CB -0.810 62.415 63.200 0.041 0.000 0.803 43 S HN 0.724 nan 8.310 nan 0.000 0.480 44 S N 0.061 115.721 115.700 -0.068 0.000 2.447 44 S HA -0.016 4.454 4.470 -0.000 0.000 0.233 44 S C 1.450 175.911 174.600 -0.231 0.000 1.006 44 S CA 0.583 58.685 58.200 -0.163 0.000 0.957 44 S CB -0.820 62.235 63.200 -0.242 0.000 0.773 44 S HN 0.652 nan 8.310 nan 0.000 0.507 45 Y N 1.132 121.351 120.300 -0.135 0.000 2.503 45 Y HA 0.379 4.929 4.550 -0.000 0.000 0.278 45 Y C 2.259 178.065 175.900 -0.157 0.000 1.111 45 Y CA 0.302 58.318 58.100 -0.140 0.000 1.270 45 Y CB 0.257 38.555 38.460 -0.269 0.000 1.063 45 Y HN 0.111 nan 8.280 nan 0.000 0.548 46 K N -0.312 120.056 120.400 -0.053 0.000 2.354 46 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 46 K C 0.396 176.994 176.600 -0.004 0.000 1.045 46 K CA 0.313 56.548 56.287 -0.088 0.000 1.026 46 K CB 0.496 32.866 32.500 -0.218 0.000 0.866 46 K HN -0.018 nan 8.250 nan 0.000 0.530 47 K N 0.721 121.119 120.400 -0.003 0.000 3.341 47 K HA -0.192 4.128 4.320 -0.000 0.000 0.305 47 K C -0.095 176.522 176.600 0.028 0.000 1.270 47 K CA 1.151 57.441 56.287 0.006 0.000 0.897 47 K CB -1.975 30.529 32.500 0.008 0.000 1.264 47 K HN 0.607 nan 8.250 nan 0.000 0.468 48 K N -1.184 119.249 120.400 0.055 0.000 2.578 48 K HA 0.374 4.694 4.320 -0.000 0.000 0.287 48 K C -0.947 175.710 176.600 0.095 0.000 1.010 48 K CA -1.045 55.285 56.287 0.071 0.000 0.889 48 K CB 0.786 33.343 32.500 0.095 0.000 1.514 48 K HN -0.193 nan 8.250 nan 0.000 0.424 49 N N 0.924 119.659 118.700 0.057 0.000 2.411 49 N HA 0.155 4.895 4.740 -0.000 0.000 0.265 49 N C -1.334 174.211 175.510 0.059 0.000 1.266 49 N CA 0.580 53.654 53.050 0.039 0.000 0.889 49 N CB -0.243 38.240 38.487 -0.008 0.000 1.069 49 N HN 0.458 nan 8.380 nan 0.000 0.476 50 F N 0.234 120.130 119.950 -0.089 0.000 2.650 50 F HA 0.355 4.881 4.527 -0.000 0.000 0.310 50 F C -0.590 175.116 175.800 -0.157 0.000 1.112 50 F CA -0.546 57.361 58.000 -0.155 0.000 0.986 50 F CB 1.363 40.248 39.000 -0.191 0.000 1.285 50 F HN 0.450 nan 8.300 nan 0.000 0.440 51 S N 2.204 117.946 115.700 0.071 0.000 2.671 51 S HA 0.885 5.355 4.470 -0.000 0.000 0.277 51 S C -1.956 172.634 174.600 -0.018 0.000 1.165 51 S CA -0.906 57.313 58.200 0.032 0.000 0.822 51 S CB 2.003 65.204 63.200 0.002 0.000 1.150 51 S HN 0.457 nan 8.310 nan 0.000 0.479 52 V N 1.692 121.582 119.914 -0.039 0.000 2.444 52 V HA 0.483 4.603 4.120 -0.000 0.000 0.294 52 V C -1.177 174.813 176.094 -0.173 0.000 1.022 52 V CA -0.488 61.770 62.300 -0.070 0.000 0.850 52 V CB 1.483 33.305 31.823 -0.002 0.000 0.992 52 V HN 0.989 nan 8.190 nan 0.000 0.426 53 D N 3.438 123.672 120.400 -0.277 0.000 2.428 53 D HA 0.202 4.842 4.640 -0.000 0.000 0.221 53 D C -0.041 176.179 176.300 -0.134 0.000 1.123 53 D CA 0.283 54.091 54.000 -0.319 0.000 0.869 53 D CB 1.446 42.098 40.800 -0.247 0.000 1.032 53 D HN 0.492 nan 8.370 nan 0.000 0.506 54 S N 3.584 119.211 115.700 -0.121 0.000 2.420 54 S HA 0.203 4.673 4.470 -0.000 0.000 0.313 54 S C -0.186 174.493 174.600 0.131 0.000 1.079 54 S CA -0.756 57.460 58.200 0.027 0.000 1.104 54 S CB 0.544 63.719 63.200 -0.042 0.000 0.969 54 S HN 0.496 nan 8.310 nan 0.000 0.471 55 E N 4.131 124.456 120.200 0.208 0.000 2.227 55 E HA 0.542 4.891 4.350 -0.000 0.000 0.282 55 E C -0.258 176.516 176.600 0.289 0.000 1.015 55 E CA -0.671 55.879 56.400 0.250 0.000 0.823 55 E CB 1.030 30.911 29.700 0.302 0.000 1.081 55 E HN 0.585 nan 8.360 nan 0.000 0.396 56 V N 0.448 120.501 119.914 0.233 0.000 3.103 56 V HA 0.510 4.630 4.120 -0.000 0.000 0.311 56 V C -0.570 175.632 176.094 0.181 0.000 1.322 56 V CA -1.079 61.329 62.300 0.179 0.000 1.063 56 V CB 1.507 33.431 31.823 0.168 0.000 1.090 56 V HN 0.685 nan 8.190 nan 0.000 0.462 57 E N 0.547 120.783 120.200 0.060 0.000 2.366 57 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 57 E C 0.947 177.520 176.600 -0.045 0.000 1.051 57 E CA 0.232 56.691 56.400 0.098 0.000 0.884 57 E CB 1.370 31.111 29.700 0.068 0.000 1.006 57 E HN 0.691 nan 8.360 nan 0.000 0.417 58 S N 1.579 117.302 115.700 0.040 0.000 2.401 58 S HA -0.323 4.147 4.470 -0.000 0.000 0.236 58 S C 1.893 176.432 174.600 -0.100 0.000 1.058 58 S CA 2.357 60.441 58.200 -0.194 0.000 1.151 58 S CB -0.724 62.424 63.200 -0.086 0.000 1.049 58 S HN 0.716 nan 8.310 nan 0.000 0.432 59 Y N 1.102 121.411 120.300 0.015 0.000 2.315 59 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 59 Y C 1.958 177.906 175.900 0.080 0.000 1.154 59 Y CA 0.652 58.776 58.100 0.039 0.000 1.229 59 Y CB -0.634 37.859 38.460 0.055 0.000 0.980 59 Y HN 0.135 nan 8.280 nan 0.000 0.540 60 I N 1.750 122.014 120.570 -0.510 0.000 2.208 60 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 60 I C 2.617 178.788 176.117 0.090 0.000 1.097 60 I CA 2.243 63.444 61.300 -0.165 0.000 1.363 60 I CB -1.713 36.191 38.000 -0.159 0.000 1.051 60 I HN 0.577 nan 8.210 nan 0.000 0.413 61 T N -1.570 112.910 114.554 -0.123 0.000 2.833 61 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 61 T C 1.796 176.492 174.700 -0.007 0.000 1.054 61 T CA 1.736 63.687 62.100 -0.249 0.000 1.135 61 T CB -1.212 67.417 68.868 -0.398 0.000 0.869 61 T HN 0.485 nan 8.240 nan 0.000 0.466 62 T N -0.434 114.140 114.554 0.033 0.000 3.051 62 T HA 0.049 4.399 4.350 -0.000 0.000 0.269 62 T C 1.732 176.492 174.700 0.101 0.000 1.127 62 T CA 0.446 62.584 62.100 0.064 0.000 1.107 62 T CB -0.315 68.594 68.868 0.069 0.000 0.898 62 T HN 0.222 nan 8.240 nan 0.000 0.517 63 K N -0.084 120.416 120.400 0.166 0.000 2.379 63 K HA 0.325 4.645 4.320 -0.000 0.000 0.194 63 K C -0.150 176.426 176.600 -0.042 0.000 1.031 63 K CA 0.068 56.400 56.287 0.075 0.000 1.037 63 K CB 0.047 32.593 32.500 0.076 0.000 0.824 63 K HN 0.436 nan 8.250 nan 0.000 0.516 64 F N 0.101 120.110 119.950 0.099 0.000 2.572 64 F HA 0.377 4.904 4.527 -0.000 0.000 0.342 64 F C 0.566 176.417 175.800 0.085 0.000 1.064 64 F CA -0.642 57.442 58.000 0.140 0.000 1.008 64 F CB 1.511 40.703 39.000 0.320 0.000 1.303 64 F HN -0.375 nan 8.300 nan 0.000 0.492 65 T N -0.277 114.461 114.554 0.306 0.000 2.903 65 T HA 0.267 4.617 4.350 -0.000 0.000 0.299 65 T C -0.910 173.903 174.700 0.189 0.000 1.093 65 T CA -1.111 61.099 62.100 0.184 0.000 1.002 65 T CB 1.973 70.912 68.868 0.118 0.000 1.127 65 T HN 0.526 nan 8.240 nan 0.000 0.488 66 K N 1.699 122.187 120.400 0.146 0.000 2.527 66 K HA -0.037 4.283 4.320 -0.000 0.000 0.278 66 K C 0.245 176.925 176.600 0.132 0.000 0.981 66 K CA 0.311 56.685 56.287 0.145 0.000 1.009 66 K CB 0.072 32.649 32.500 0.128 0.000 0.895 66 K HN 0.646 nan 8.250 nan 0.000 0.493 67 N N 0.909 119.689 118.700 0.134 0.000 2.828 67 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 67 N C -0.599 174.980 175.510 0.115 0.000 1.044 67 N CA 1.165 54.282 53.050 0.112 0.000 0.851 67 N CB -1.030 37.510 38.487 0.088 0.000 1.136 67 N HN 0.823 nan 8.380 nan 0.000 0.572 68 Q N 0.915 120.805 119.800 0.149 0.000 2.306 68 Q HA 0.224 4.564 4.340 -0.000 0.000 0.241 68 Q C -0.421 175.673 176.000 0.156 0.000 0.948 68 Q CA -0.164 55.735 55.803 0.160 0.000 0.886 68 Q CB 0.745 29.620 28.738 0.229 0.000 1.227 68 Q HN -0.112 nan 8.270 nan 0.000 0.457 69 K N 2.228 122.708 120.400 0.133 0.000 2.130 69 K HA 0.444 4.764 4.320 -0.000 0.000 0.268 69 K C -0.487 176.192 176.600 0.133 0.000 0.983 69 K CA -0.415 55.942 56.287 0.117 0.000 0.893 69 K CB 1.505 34.061 32.500 0.093 0.000 1.066 69 K HN 0.564 nan 8.250 nan 0.000 0.450 70 V N -1.077 118.898 119.914 0.102 0.000 3.181 70 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 70 V C -0.845 175.277 176.094 0.046 0.000 1.214 70 V CA -1.210 61.139 62.300 0.081 0.000 1.053 70 V CB 2.321 34.143 31.823 -0.001 0.000 1.069 70 V HN 0.553 nan 8.190 nan 0.000 0.441 71 N N 1.098 119.817 118.700 0.032 0.000 2.399 71 N HA 0.731 5.471 4.740 -0.000 0.000 0.295 71 N C -1.021 174.479 175.510 -0.017 0.000 1.048 71 N CA -0.293 52.775 53.050 0.030 0.000 0.886 71 N CB 1.929 40.447 38.487 0.052 0.000 1.185 71 N HN 0.782 nan 8.380 nan 0.000 0.487 72 I N 1.244 121.807 120.570 -0.013 0.000 2.433 72 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 72 I C -0.948 175.147 176.117 -0.038 0.000 1.001 72 I CA -0.732 60.536 61.300 -0.054 0.000 1.119 72 I CB 1.302 39.268 38.000 -0.057 0.000 1.289 72 I HN 0.330 nan 8.210 nan 0.000 0.438 73 F N 5.212 125.051 119.950 -0.186 0.000 3.094 73 F HA 0.673 5.200 4.527 -0.000 0.000 0.385 73 F C -0.141 175.490 175.800 -0.281 0.000 1.231 73 F CA -0.313 57.544 58.000 -0.239 0.000 1.207 73 F CB 1.195 40.074 39.000 -0.201 0.000 1.703 73 F HN 0.419 nan 8.300 nan 0.000 0.610 74 G N 4.138 112.675 108.800 -0.438 0.000 2.619 74 G HA2 0.622 4.582 3.960 -0.000 0.000 0.296 74 G HA3 0.622 4.582 3.960 -0.000 0.000 0.296 74 G C -1.853 172.731 174.900 -0.527 0.000 1.334 74 G CA -0.907 43.972 45.100 -0.368 0.000 0.934 74 G HN 0.404 nan 8.290 nan 0.000 0.476 75 L N 2.344 123.267 121.223 -0.499 0.000 2.262 75 L HA 0.358 4.698 4.340 -0.000 0.000 0.288 75 L C -2.018 174.750 176.870 -0.170 0.000 1.035 75 L CA -1.939 52.574 54.840 -0.545 0.000 0.820 75 L CB 1.836 43.268 42.059 -1.045 0.000 1.204 75 L HN 0.285 nan 8.230 nan 0.000 0.424 76 P HA -0.069 nan 4.420 nan 0.000 0.263 76 P C -0.313 177.086 177.300 0.165 0.000 1.195 76 P CA 0.119 63.189 63.100 -0.050 0.000 0.762 76 P CB 0.338 31.951 31.700 -0.146 0.000 0.799 77 Y N 4.099 124.481 120.300 0.137 0.000 2.510 77 Y HA 0.290 4.840 4.550 0.000 0.000 0.273 77 Y C 0.932 176.846 175.900 0.022 0.000 1.119 77 Y CA -0.460 57.703 58.100 0.105 0.000 1.286 77 Y CB 0.024 38.494 38.460 0.015 0.000 1.061 77 Y HN 0.180 nan 8.280 nan 0.000 0.542 78 I N -2.487 117.946 120.570 -0.228 0.000 2.984 78 I HA 0.498 4.668 4.170 -0.000 0.000 0.303 78 I C -2.437 173.701 176.117 0.034 0.000 1.381 78 I CA -1.683 59.564 61.300 -0.087 0.000 0.988 78 I CB 2.115 40.035 38.000 -0.133 0.000 1.307 78 I HN -0.010 nan 8.210 nan 0.000 0.460 79 F N 3.943 123.843 119.950 -0.083 0.000 2.577 79 F HA 0.623 5.150 4.527 -0.000 0.000 0.344 79 F C 0.425 176.180 175.800 -0.075 0.000 1.145 79 F CA 0.289 58.254 58.000 -0.058 0.000 0.996 79 F CB 1.624 40.570 39.000 -0.090 0.000 1.248 79 F HN 0.832 nan 8.300 nan 0.000 0.447 80 T N 1.804 116.066 114.554 -0.487 0.000 3.397 80 T HA 0.378 4.728 4.350 -0.000 0.000 0.233 80 T C 0.747 175.105 174.700 -0.571 0.000 0.969 80 T CA -0.297 61.546 62.100 -0.429 0.000 1.316 80 T CB -0.066 68.681 68.868 -0.202 0.000 1.175 80 T HN 0.376 nan 8.240 nan 0.000 0.381 81 R N 0.779 121.088 120.500 -0.318 0.000 2.490 81 R HA 0.316 4.656 4.340 -0.000 0.000 0.280 81 R C -0.046 175.990 176.300 -0.440 0.000 1.077 81 R CA -0.274 55.680 56.100 -0.242 0.000 1.065 81 R CB 0.292 30.532 30.300 -0.100 0.000 1.003 81 R HN 0.387 nan 8.270 nan 0.000 0.470 82 Y N 0.662 120.766 120.300 -0.327 0.000 2.490 82 Y HA -0.034 4.516 4.550 -0.000 0.000 0.281 82 Y C 0.973 176.632 175.900 -0.401 0.000 1.174 82 Y CA 0.360 58.375 58.100 -0.143 0.000 1.295 82 Y CB 0.102 38.559 38.460 -0.004 0.000 1.062 82 Y HN 0.615 nan 8.280 nan 0.000 0.522 83 D N -2.012 118.009 120.400 -0.632 0.000 2.556 83 D HA 0.191 4.831 4.640 -0.000 0.000 0.237 83 D C -0.525 174.897 176.300 -1.463 0.000 1.296 83 D CA 0.264 53.401 54.000 -1.438 0.000 0.807 83 D CB -0.180 40.190 40.800 -0.715 0.000 1.084 83 D HN -0.037 nan 8.370 nan 0.000 0.510 84 V N 1.276 120.614 119.914 -0.961 0.000 2.668 84 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 84 V C -1.516 174.236 176.094 -0.571 0.000 1.071 84 V CA -0.860 61.022 62.300 -0.697 0.000 0.894 84 V CB 1.854 33.315 31.823 -0.603 0.000 1.008 84 V HN -0.041 nan 8.190 nan 0.000 0.425 85 Y N 3.633 123.756 120.300 -0.295 0.000 2.330 85 Y HA 0.621 5.171 4.550 -0.000 0.000 0.336 85 Y C -0.336 175.283 175.900 -0.468 0.000 1.036 85 Y CA -1.453 56.517 58.100 -0.216 0.000 1.125 85 Y CB 1.247 39.700 38.460 -0.012 0.000 1.194 85 Y HN 0.535 nan 8.280 nan 0.000 0.469 86 Y N 5.015 125.274 120.300 -0.069 0.000 2.335 86 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 86 Y C 0.299 175.953 175.900 -0.410 0.000 0.987 86 Y CA -0.870 57.037 58.100 -0.322 0.000 1.140 86 Y CB 0.930 39.001 38.460 -0.648 0.000 1.173 86 Y HN 0.368 nan 8.280 nan 0.000 0.486 87 I N -0.302 120.280 120.570 0.021 0.000 3.174 87 I HA 0.549 4.719 4.170 -0.000 0.000 0.313 87 I C -1.968 174.287 176.117 0.231 0.000 1.155 87 I CA -1.868 59.505 61.300 0.122 0.000 0.977 87 I CB 1.747 39.741 38.000 -0.010 0.000 1.248 87 I HN 0.316 nan 8.210 nan 0.000 0.453 88 Y N 1.671 122.168 120.300 0.328 0.000 2.341 88 Y HA 0.638 5.188 4.550 0.000 0.000 0.337 88 Y C 1.291 177.271 175.900 0.134 0.000 1.014 88 Y CA 0.748 58.973 58.100 0.209 0.000 1.111 88 Y CB 1.124 39.701 38.460 0.195 0.000 1.194 88 Y HN 1.089 nan 8.280 nan 0.000 0.462 89 G N 2.233 111.188 108.800 0.258 0.000 2.652 89 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.318 89 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.318 89 G C 1.071 175.962 174.900 -0.014 0.000 1.295 89 G CA 0.618 45.785 45.100 0.112 0.000 0.999 89 G HN 1.928 nan 8.290 nan 0.000 0.548 90 G N -2.965 105.818 108.800 -0.029 0.000 2.153 90 G HA2 0.091 4.051 3.960 -0.000 0.000 0.252 90 G HA3 0.091 4.051 3.960 -0.000 0.000 0.252 90 G C 0.284 175.111 174.900 -0.123 0.000 0.994 90 G CA 1.053 46.114 45.100 -0.065 0.000 0.698 90 G HN 1.812 nan 8.290 nan 0.000 0.521 91 V N 1.376 121.153 119.914 -0.228 0.000 2.398 91 V HA 0.823 4.943 4.120 -0.000 0.000 0.286 91 V C 0.550 176.539 176.094 -0.176 0.000 1.026 91 V CA 0.244 62.317 62.300 -0.379 0.000 0.868 91 V CB 1.678 32.899 31.823 -1.004 0.000 0.982 91 V HN 0.858 nan 8.190 nan 0.000 0.443 92 T N 3.305 117.834 114.554 -0.042 0.000 2.906 92 T HA 0.649 4.999 4.350 -0.000 0.000 0.295 92 T C -3.130 171.692 174.700 0.204 0.000 1.061 92 T CA -2.546 59.633 62.100 0.131 0.000 1.000 92 T CB 2.278 71.193 68.868 0.078 0.000 1.103 92 T HN 0.329 nan 8.240 nan 0.000 0.486 93 P HA 0.262 nan 4.420 nan 0.000 0.266 93 P C -0.589 176.783 177.300 0.120 0.000 1.195 93 P CA -0.157 63.064 63.100 0.201 0.000 0.768 93 P CB 0.535 32.275 31.700 0.065 0.000 0.838 94 S N 2.348 118.115 115.700 0.113 0.000 2.429 94 S HA 0.493 4.963 4.470 -0.000 0.000 0.302 94 S C 0.133 174.773 174.600 0.068 0.000 1.115 94 S CA -0.517 57.734 58.200 0.085 0.000 1.095 94 S CB -0.188 63.066 63.200 0.090 0.000 0.987 94 S HN 0.134 nan 8.310 nan 0.000 0.474 95 V N 3.963 123.910 119.914 0.055 0.000 5.945 95 V HA 0.459 4.579 4.120 -0.000 0.000 0.105 95 V C 0.319 176.437 176.094 0.040 0.000 1.019 95 V CA -0.827 61.499 62.300 0.043 0.000 1.291 95 V CB -0.144 31.699 31.823 0.033 0.000 2.431 95 V HN 0.792 nan 8.190 nan 0.000 0.328 96 N N 1.455 120.175 118.700 0.034 0.000 2.472 96 N HA 0.327 5.067 4.740 -0.000 0.000 0.277 96 N C -0.592 174.938 175.510 0.033 0.000 1.081 96 N CA 0.536 53.605 53.050 0.031 0.000 0.973 96 N CB 1.437 39.940 38.487 0.026 0.000 1.105 96 N HN 0.766 nan 8.380 nan 0.000 0.470 97 S N 2.168 117.888 115.700 0.033 0.000 2.811 97 S HA 0.805 5.275 4.470 -0.000 0.000 0.311 97 S C -0.584 174.032 174.600 0.026 0.000 1.152 97 S CA -0.597 57.622 58.200 0.032 0.000 0.864 97 S CB 1.862 65.086 63.200 0.039 0.000 1.226 97 S HN 0.857 nan 8.310 nan 0.000 0.541 98 N N -1.328 117.386 118.700 0.023 0.000 3.321 98 N HA 0.220 4.960 4.740 -0.000 0.000 0.318 98 N C 0.051 175.568 175.510 0.012 0.000 1.340 98 N CA -0.075 52.986 53.050 0.017 0.000 0.824 98 N CB 0.358 38.854 38.487 0.015 0.000 1.780 98 N HN 0.491 nan 8.380 nan 0.000 0.393 99 S N -1.338 114.366 115.700 0.007 0.000 2.475 99 S HA 0.137 4.607 4.470 -0.000 0.000 0.224 99 S C -0.502 174.095 174.600 -0.005 0.000 1.042 99 S CA 0.044 58.244 58.200 -0.000 0.000 0.935 99 S CB -0.653 62.547 63.200 -0.000 0.000 0.801 99 S HN 0.448 nan 8.310 nan 0.000 0.509 100 E N 3.123 123.323 120.200 0.000 0.000 3.250 100 E HA -0.080 4.270 4.350 -0.000 0.000 0.244 100 E C -0.279 176.317 176.600 -0.007 0.000 0.931 100 E CA 0.127 56.527 56.400 -0.000 0.000 0.954 100 E CB 0.008 29.712 29.700 0.008 0.000 0.894 100 E HN 0.431 nan 8.360 nan 0.000 0.560 101 N N 1.460 120.151 118.700 -0.015 0.000 2.408 101 N HA 0.178 4.918 4.740 -0.000 0.000 0.260 101 N C -0.230 175.270 175.510 -0.016 0.000 1.242 101 N CA -0.223 52.809 53.050 -0.030 0.000 0.959 101 N CB 1.089 39.551 38.487 -0.042 0.000 1.201 101 N HN 0.188 nan 8.380 nan 0.000 0.511 102 S N -0.289 115.394 115.700 -0.028 0.000 2.713 102 S HA 0.290 4.760 4.470 -0.000 0.000 0.283 102 S C -0.051 174.565 174.600 0.027 0.000 1.161 102 S CA -0.846 57.358 58.200 0.006 0.000 0.999 102 S CB 0.801 63.997 63.200 -0.007 0.000 1.039 102 S HN 0.423 nan 8.310 nan 0.000 0.548 103 K N 1.236 121.685 120.400 0.082 0.000 2.268 103 K HA 0.483 4.803 4.320 -0.000 0.000 0.276 103 K C -1.229 175.494 176.600 0.204 0.000 1.080 103 K CA -0.074 56.278 56.287 0.109 0.000 0.910 103 K CB -0.057 32.507 32.500 0.107 0.000 1.163 103 K HN 0.446 nan 8.250 nan 0.000 0.465 104 I N 4.351 125.035 120.570 0.189 0.000 2.437 104 I HA 0.155 4.324 4.170 -0.000 0.000 0.279 104 I C -0.453 175.871 176.117 0.345 0.000 1.028 104 I CA -1.220 60.293 61.300 0.355 0.000 1.142 104 I CB 1.708 39.844 38.000 0.226 0.000 1.266 104 I HN 0.479 nan 8.210 nan 0.000 0.461 105 V N 2.462 122.572 119.914 0.328 0.000 2.715 105 V HA 1.074 5.194 4.120 -0.000 0.000 0.310 105 V C 0.003 175.998 176.094 -0.166 0.000 1.054 105 V CA -0.285 62.080 62.300 0.109 0.000 0.928 105 V CB 1.555 33.386 31.823 0.014 0.000 1.007 105 V HN 0.727 nan 8.190 nan 0.000 0.437 106 G N 1.830 110.257 108.800 -0.622 0.000 2.695 106 G HA2 0.556 4.516 3.960 -0.000 0.000 0.290 106 G HA3 0.556 4.516 3.960 -0.000 0.000 0.290 106 G C -1.690 172.795 174.900 -0.692 0.000 1.410 106 G CA -0.986 43.269 45.100 -1.408 0.000 0.844 106 G HN 0.723 nan 8.290 nan 0.000 0.478 107 N N -0.228 118.154 118.700 -0.531 0.000 2.362 107 N HA 0.494 5.234 4.740 -0.000 0.000 0.298 107 N C -1.359 174.007 175.510 -0.240 0.000 1.048 107 N CA -0.466 52.415 53.050 -0.282 0.000 0.858 107 N CB 2.655 41.020 38.487 -0.204 0.000 1.218 107 N HN 0.407 nan 8.380 nan 0.000 0.488 108 L N 2.524 123.649 121.223 -0.162 0.000 2.313 108 L HA 0.598 4.938 4.340 -0.000 0.000 0.283 108 L C -1.643 175.111 176.870 -0.194 0.000 1.013 108 L CA -0.474 54.269 54.840 -0.162 0.000 0.816 108 L CB 0.874 42.873 42.059 -0.100 0.000 1.236 108 L HN 0.328 nan 8.230 nan 0.000 0.419 109 L N 6.306 127.382 121.223 -0.246 0.000 2.410 109 L HA 0.589 4.929 4.340 -0.000 0.000 0.270 109 L C -0.745 175.954 176.870 -0.284 0.000 0.983 109 L CA -0.115 54.599 54.840 -0.209 0.000 0.822 109 L CB 1.994 43.987 42.059 -0.109 0.000 1.285 109 L HN 0.481 nan 8.230 nan 0.000 0.409 110 I N 2.784 123.179 120.570 -0.291 0.000 2.418 110 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 110 I C -0.466 175.400 176.117 -0.417 0.000 1.008 110 I CA -0.515 60.590 61.300 -0.326 0.000 1.104 110 I CB 1.614 39.523 38.000 -0.152 0.000 1.264 110 I HN 0.650 nan 8.210 nan 0.000 0.438 111 D N 5.091 125.047 120.400 -0.741 0.000 2.837 111 D HA -0.201 4.439 4.640 -0.000 0.000 0.230 111 D C 1.122 176.956 176.300 -0.775 0.000 1.152 111 D CA 1.447 54.992 54.000 -0.758 0.000 0.736 111 D CB -1.009 39.678 40.800 -0.188 0.000 1.084 111 D HN 1.171 nan 8.370 nan 0.000 0.429 112 G N -1.847 106.372 108.800 -0.967 0.000 2.179 112 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 112 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 112 G C 0.400 175.205 174.900 -0.158 0.000 0.977 112 G CA 0.318 45.195 45.100 -0.372 0.000 0.641 112 G HN 0.608 nan 8.290 nan 0.000 0.533 113 V N 1.549 121.350 119.914 -0.189 0.000 2.406 113 V HA 0.481 4.601 4.120 -0.000 0.000 0.272 113 V C 0.765 176.800 176.094 -0.097 0.000 1.043 113 V CA -0.317 61.920 62.300 -0.104 0.000 0.915 113 V CB 1.552 33.323 31.823 -0.087 0.000 0.988 113 V HN 0.485 nan 8.190 nan 0.000 0.466 114 Q N 4.274 124.036 119.800 -0.064 0.000 2.274 114 Q HA 0.048 4.388 4.340 -0.000 0.000 0.280 114 Q C 0.756 176.719 176.000 -0.061 0.000 1.047 114 Q CA 0.686 56.449 55.803 -0.066 0.000 0.907 114 Q CB 0.829 29.538 28.738 -0.049 0.000 1.171 114 Q HN 0.655 nan 8.270 nan 0.000 0.381 115 Q N 3.140 122.899 119.800 -0.068 0.000 2.324 115 Q HA 0.238 4.578 4.340 -0.000 0.000 0.207 115 Q C -0.235 175.758 176.000 -0.011 0.000 0.928 115 Q CA 0.795 56.576 55.803 -0.037 0.000 0.890 115 Q CB 0.557 29.268 28.738 -0.045 0.000 1.001 115 Q HN 0.675 nan 8.270 nan 0.000 0.517 116 K N -0.838 119.549 120.400 -0.022 0.000 2.870 116 K HA 0.169 4.489 4.320 -0.000 0.000 0.290 116 K C -1.529 175.052 176.600 -0.032 0.000 1.070 116 K CA -0.147 56.135 56.287 -0.009 0.000 0.843 116 K CB 0.900 33.419 32.500 0.032 0.000 1.475 116 K HN -0.154 nan 8.250 nan 0.000 0.359 117 T N 2.902 117.433 114.554 -0.039 0.000 2.743 117 T HA 0.348 4.698 4.350 -0.000 0.000 0.293 117 T C -0.144 174.530 174.700 -0.044 0.000 0.945 117 T CA -0.473 61.584 62.100 -0.073 0.000 1.030 117 T CB 0.071 68.893 68.868 -0.077 0.000 0.912 117 T HN 0.270 nan 8.240 nan 0.000 0.483 118 L N 4.881 126.065 121.223 -0.065 0.000 2.313 118 L HA 0.436 4.776 4.340 -0.000 0.000 0.282 118 L C 0.027 176.889 176.870 -0.012 0.000 1.092 118 L CA -0.366 54.470 54.840 -0.006 0.000 0.831 118 L CB 0.320 42.430 42.059 0.084 0.000 1.159 118 L HN 0.537 nan 8.230 nan 0.000 0.442 119 I N 4.703 125.269 120.570 -0.007 0.000 2.371 119 I HA 0.205 4.375 4.170 -0.000 0.000 0.282 119 I C -0.107 176.003 176.117 -0.012 0.000 1.031 119 I CA -0.514 60.786 61.300 0.000 0.000 1.180 119 I CB 0.632 38.628 38.000 -0.007 0.000 1.336 119 I HN 0.657 nan 8.210 nan 0.000 0.467 120 N N 5.547 124.255 118.700 0.013 0.000 2.714 120 N HA -0.132 4.608 4.740 -0.000 0.000 0.253 120 N C -1.571 173.854 175.510 -0.142 0.000 1.024 120 N CA 0.311 53.337 53.050 -0.040 0.000 0.726 120 N CB -0.593 37.870 38.487 -0.040 0.000 0.908 120 N HN 0.514 nan 8.380 nan 0.000 0.542 121 P HA -0.041 nan 4.420 nan 0.000 0.223 121 P C 0.855 177.866 177.300 -0.482 0.000 1.151 121 P CA 1.088 63.865 63.100 -0.538 0.000 0.787 121 P CB 0.258 31.381 31.700 -0.962 0.000 0.788 122 I N -3.226 117.100 120.570 -0.407 0.000 3.239 122 I HA 0.629 4.799 4.170 -0.000 0.000 0.314 122 I C -1.026 174.901 176.117 -0.316 0.000 1.126 122 I CA -2.027 59.034 61.300 -0.398 0.000 0.973 122 I CB 2.178 39.818 38.000 -0.599 0.000 1.252 122 I HN -0.308 nan 8.210 nan 0.000 0.463 123 K N 2.678 122.897 120.400 -0.302 0.000 2.397 123 K HA 0.733 5.053 4.320 -0.000 0.000 0.253 123 K C -1.929 174.484 176.600 -0.311 0.000 0.932 123 K CA -0.618 55.522 56.287 -0.245 0.000 0.795 123 K CB 1.952 34.354 32.500 -0.164 0.000 1.159 123 K HN 0.770 nan 8.250 nan 0.000 0.424 124 I N 4.465 124.855 120.570 -0.301 0.000 2.576 124 I HA 0.075 4.245 4.170 -0.000 0.000 0.279 124 I C -0.777 175.217 176.117 -0.206 0.000 1.114 124 I CA -0.702 60.386 61.300 -0.353 0.000 1.076 124 I CB 1.647 39.280 38.000 -0.612 0.000 1.212 124 I HN 0.667 nan 8.210 nan 0.000 0.472 125 D N 4.338 124.656 120.400 -0.136 0.000 2.690 125 D HA 0.132 4.772 4.640 -0.000 0.000 0.236 125 D C -0.062 176.223 176.300 -0.026 0.000 1.218 125 D CA -0.210 53.752 54.000 -0.064 0.000 0.829 125 D CB 0.175 40.947 40.800 -0.047 0.000 1.009 125 D HN 0.250 nan 8.370 nan 0.000 0.482 126 K N 0.856 121.249 120.400 -0.011 0.000 2.270 126 K HA 0.267 4.587 4.320 -0.000 0.000 0.255 126 K C -1.863 174.807 176.600 0.117 0.000 0.936 126 K CA -1.992 54.328 56.287 0.055 0.000 0.809 126 K CB 2.568 35.116 32.500 0.079 0.000 1.131 126 K HN -0.158 nan 8.250 nan 0.000 0.427 127 P HA -0.014 nan 4.420 nan 0.000 0.225 127 P C -0.069 177.271 177.300 0.068 0.000 1.156 127 P CA 0.940 64.088 63.100 0.080 0.000 0.787 127 P CB 0.656 32.385 31.700 0.048 0.000 0.802 128 I N 0.028 120.635 120.570 0.062 0.000 2.569 128 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 128 I C -0.720 175.411 176.117 0.022 0.000 1.088 128 I CA -1.213 60.057 61.300 -0.049 0.000 1.047 128 I CB 2.020 39.994 38.000 -0.043 0.000 1.237 128 I HN -0.201 nan 8.210 nan 0.000 0.421 129 F N 2.266 122.179 119.950 -0.062 0.000 2.643 129 F HA 0.745 5.272 4.527 0.000 0.000 0.314 129 F C -0.128 175.628 175.800 -0.074 0.000 1.096 129 F CA -1.022 56.925 58.000 -0.089 0.000 0.953 129 F CB 1.008 39.920 39.000 -0.147 0.000 1.345 129 F HN 0.389 nan 8.300 nan 0.000 0.468 130 T N -0.045 114.598 114.554 0.149 0.000 2.909 130 T HA 0.328 4.678 4.350 -0.000 0.000 0.289 130 T C 1.112 175.905 174.700 0.156 0.000 1.005 130 T CA -0.705 61.439 62.100 0.073 0.000 1.084 130 T CB 0.942 69.833 68.868 0.037 0.000 0.975 130 T HN 0.601 nan 8.240 nan 0.000 0.509 131 I N 1.201 121.809 120.570 0.063 0.000 2.335 131 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 131 I C 2.680 178.808 176.117 0.019 0.000 1.129 131 I CA 1.486 62.797 61.300 0.017 0.000 1.402 131 I CB -1.323 36.569 38.000 -0.180 0.000 1.069 131 I HN 0.905 nan 8.210 nan 0.000 0.424 132 Q N 1.090 120.856 119.800 -0.056 0.000 2.077 132 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 132 Q C 2.219 178.100 176.000 -0.198 0.000 0.989 132 Q CA 2.381 57.931 55.803 -0.423 0.000 0.853 132 Q CB -0.098 28.218 28.738 -0.703 0.000 0.907 132 Q HN 0.568 nan 8.270 nan 0.000 0.418 133 E N -0.725 119.406 120.200 -0.115 0.000 2.051 133 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 133 E C 1.782 178.217 176.600 -0.275 0.000 0.991 133 E CA 1.223 57.422 56.400 -0.334 0.000 0.799 133 E CB -0.294 28.985 29.700 -0.702 0.000 0.748 133 E HN 0.458 nan 8.360 nan 0.000 0.449 134 F N 1.580 121.343 119.950 -0.312 0.000 2.102 134 F HA -0.200 4.327 4.527 0.000 0.000 0.298 134 F C 2.086 177.741 175.800 -0.243 0.000 1.105 134 F CA 2.049 59.833 58.000 -0.360 0.000 1.239 134 F CB -0.191 38.650 39.000 -0.265 0.000 0.991 134 F HN 0.105 nan 8.300 nan 0.000 0.474 135 D N -0.389 120.058 120.400 0.078 0.000 2.117 135 D HA -0.262 4.378 4.640 -0.000 0.000 0.197 135 D C 2.132 178.439 176.300 0.011 0.000 0.987 135 D CA 1.400 55.437 54.000 0.060 0.000 0.829 135 D CB -0.535 40.361 40.800 0.161 0.000 0.961 135 D HN 0.306 nan 8.370 nan 0.000 0.460 136 F N 1.470 121.389 119.950 -0.051 0.000 2.069 136 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 136 F C 2.139 177.897 175.800 -0.070 0.000 1.113 136 F CA 1.646 59.663 58.000 0.029 0.000 1.214 136 F CB -0.243 38.810 39.000 0.088 0.000 0.978 136 F HN -0.137 nan 8.300 nan 0.000 0.474 137 K N 0.008 120.246 120.400 -0.270 0.000 2.103 137 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 137 K C 2.046 178.369 176.600 -0.461 0.000 1.048 137 K CA 1.539 57.564 56.287 -0.437 0.000 0.930 137 K CB -0.251 31.991 32.500 -0.431 0.000 0.716 137 K HN 0.285 nan 8.250 nan 0.000 0.444 138 I N 1.175 121.448 120.570 -0.496 0.000 2.252 138 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 138 I C 2.166 178.139 176.117 -0.239 0.000 1.102 138 I CA 1.399 62.457 61.300 -0.403 0.000 1.385 138 I CB -0.829 36.910 38.000 -0.436 0.000 1.064 138 I HN 0.184 nan 8.210 nan 0.000 0.414 139 R N 0.214 120.537 120.500 -0.295 0.000 2.096 139 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 139 R C 2.218 178.337 176.300 -0.301 0.000 1.127 139 R CA 1.165 57.075 56.100 -0.317 0.000 0.968 139 R CB -0.331 29.719 30.300 -0.416 0.000 0.861 139 R HN 0.311 nan 8.270 nan 0.000 0.440 140 Q N 0.148 119.714 119.800 -0.390 0.000 2.050 140 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 140 Q C 1.809 177.689 176.000 -0.200 0.000 0.980 140 Q CA 1.671 57.265 55.803 -0.347 0.000 0.840 140 Q CB -0.379 28.027 28.738 -0.553 0.000 0.898 140 Q HN 0.391 nan 8.270 nan 0.000 0.424 141 Y N 0.042 120.172 120.300 -0.284 0.000 2.165 141 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 141 Y C 1.522 177.340 175.900 -0.138 0.000 1.155 141 Y CA 1.707 59.686 58.100 -0.201 0.000 1.164 141 Y CB -0.182 38.153 38.460 -0.208 0.000 0.978 141 Y HN 0.139 nan 8.280 nan 0.000 0.513 142 L N -0.646 120.425 121.223 -0.253 0.000 2.217 142 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 142 L C 2.388 179.100 176.870 -0.264 0.000 1.107 142 L CA 1.175 55.860 54.840 -0.258 0.000 0.783 142 L CB -0.426 41.515 42.059 -0.198 0.000 0.919 142 L HN 0.329 nan 8.230 nan 0.000 0.442 143 M N -1.074 118.364 119.600 -0.269 0.000 2.200 143 M HA -0.174 4.306 4.480 -0.000 0.000 0.265 143 M C 2.246 178.459 176.300 -0.145 0.000 1.066 143 M CA 1.656 56.844 55.300 -0.187 0.000 1.127 143 M CB -0.210 32.337 32.600 -0.088 0.000 1.379 143 M HN 0.211 nan 8.290 nan 0.000 0.420 144 Q N -0.690 118.992 119.800 -0.197 0.000 2.083 144 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 144 Q C 1.887 177.720 176.000 -0.278 0.000 0.969 144 Q CA 1.811 57.499 55.803 -0.192 0.000 0.838 144 Q CB -0.047 28.587 28.738 -0.174 0.000 0.900 144 Q HN 0.492 nan 8.270 nan 0.000 0.436 145 T N -0.923 113.345 114.554 -0.477 0.000 2.983 145 T HA -0.004 4.346 4.350 -0.000 0.000 0.250 145 T C 0.755 175.025 174.700 -0.717 0.000 1.037 145 T CA 0.795 62.490 62.100 -0.675 0.000 1.142 145 T CB -0.009 68.202 68.868 -1.095 0.000 0.876 145 T HN 0.232 nan 8.240 nan 0.000 0.455 146 Y N 0.718 120.877 120.300 -0.236 0.000 2.481 146 Y HA 0.347 4.897 4.550 0.000 0.000 0.247 146 Y C 0.388 176.308 175.900 0.032 0.000 1.151 146 Y CA -0.839 57.213 58.100 -0.081 0.000 1.238 146 Y CB 0.352 38.703 38.460 -0.180 0.000 1.179 146 Y HN -0.125 nan 8.280 nan 0.000 0.524 147 K N 0.877 121.301 120.400 0.041 0.000 3.156 147 K HA -0.239 4.081 4.320 -0.000 0.000 0.266 147 K C 0.887 177.567 176.600 0.133 0.000 0.966 147 K CA 1.065 57.389 56.287 0.061 0.000 0.719 147 K CB -2.436 30.110 32.500 0.078 0.000 1.333 147 K HN 0.763 nan 8.250 nan 0.000 0.468 148 I N -4.068 116.511 120.570 0.016 0.000 2.530 148 I HA -0.239 3.931 4.170 -0.000 0.000 0.257 148 I C 1.205 177.398 176.117 0.126 0.000 1.179 148 I CA 1.267 62.595 61.300 0.046 0.000 1.440 148 I CB -0.368 37.426 38.000 -0.342 0.000 1.087 148 I HN 0.077 nan 8.210 nan 0.000 0.440 149 Y N 1.042 121.433 120.300 0.151 0.000 2.507 149 Y HA 0.335 4.885 4.550 -0.000 0.000 0.254 149 Y C -0.067 175.893 175.900 0.100 0.000 1.171 149 Y CA -1.588 56.588 58.100 0.127 0.000 1.238 149 Y CB -0.729 37.762 38.460 0.051 0.000 1.148 149 Y HN 0.165 nan 8.280 nan 0.000 0.525 150 D N 2.679 123.215 120.400 0.227 0.000 2.312 150 D HA 0.085 4.725 4.640 -0.000 0.000 0.252 150 D C -1.384 174.993 176.300 0.127 0.000 1.150 150 D CA -1.667 52.419 54.000 0.143 0.000 0.870 150 D CB 1.133 41.997 40.800 0.107 0.000 1.153 150 D HN 0.034 nan 8.370 nan 0.000 0.457 151 P HA -0.175 nan 4.420 nan 0.000 0.221 151 P C 0.460 177.786 177.300 0.045 0.000 1.145 151 P CA 0.924 64.064 63.100 0.067 0.000 0.795 151 P CB 0.452 32.177 31.700 0.041 0.000 0.775 152 N N 0.025 118.749 118.700 0.039 0.000 2.494 152 N HA -0.027 4.713 4.740 -0.000 0.000 0.182 152 N C 0.839 176.341 175.510 -0.014 0.000 1.076 152 N CA 0.402 53.460 53.050 0.013 0.000 0.908 152 N CB -0.327 38.169 38.487 0.015 0.000 0.967 152 N HN 0.302 nan 8.380 nan 0.000 0.449 153 S N 1.125 116.827 115.700 0.004 0.000 2.585 153 S HA 0.232 4.702 4.470 -0.000 0.000 0.273 153 S C -1.476 173.014 174.600 -0.185 0.000 1.339 153 S CA -0.971 57.181 58.200 -0.079 0.000 1.028 153 S CB 1.769 65.014 63.200 0.075 0.000 0.906 153 S HN 0.040 nan 8.310 nan 0.000 0.528 154 P HA 0.072 nan 4.420 nan 0.000 0.240 154 P C -0.468 176.652 177.300 -0.299 0.000 1.190 154 P CA 0.277 63.162 63.100 -0.358 0.000 0.781 154 P CB -0.133 31.337 31.700 -0.382 0.000 0.931 155 Y N 1.941 122.267 120.300 0.044 0.000 2.526 155 Y HA 0.060 4.610 4.550 -0.000 0.000 0.330 155 Y C 2.058 177.900 175.900 -0.096 0.000 1.156 155 Y CA -0.398 57.717 58.100 0.025 0.000 1.419 155 Y CB 0.146 38.671 38.460 0.108 0.000 1.250 155 Y HN -0.063 nan 8.280 nan 0.000 0.540 156 I N -1.756 118.772 120.570 -0.070 0.000 4.526 156 I HA 0.396 4.566 4.170 -0.000 0.000 0.330 156 I C -0.381 175.399 176.117 -0.561 0.000 1.323 156 I CA 0.002 61.119 61.300 -0.305 0.000 1.218 156 I CB 0.055 37.986 38.000 -0.115 0.000 1.233 156 I HN 0.375 nan 8.210 nan 0.000 0.430 157 K N 1.035 121.252 120.400 -0.305 0.000 2.469 157 K HA 0.769 5.089 4.320 -0.000 0.000 0.254 157 K C -0.689 176.073 176.600 0.270 0.000 0.939 157 K CA -0.520 55.711 56.287 -0.093 0.000 0.812 157 K CB 2.855 35.374 32.500 0.031 0.000 1.301 157 K HN 0.249 nan 8.250 nan 0.000 0.433 158 G N 1.419 110.518 108.800 0.498 0.000 2.733 158 G HA2 0.332 4.292 3.960 -0.000 0.000 0.297 158 G HA3 0.332 4.292 3.960 -0.000 0.000 0.297 158 G C -1.788 173.387 174.900 0.458 0.000 1.452 158 G CA -0.488 44.949 45.100 0.561 0.000 0.940 158 G HN 0.233 nan 8.290 nan 0.000 0.547 159 Q N 0.198 120.256 119.800 0.429 0.000 2.359 159 Q HA 0.510 4.850 4.340 -0.000 0.000 0.274 159 Q C -1.491 174.745 176.000 0.394 0.000 1.074 159 Q CA -0.945 55.093 55.803 0.391 0.000 0.810 159 Q CB 3.065 32.029 28.738 0.378 0.000 1.342 159 Q HN 0.614 nan 8.270 nan 0.000 0.427 160 L N 1.007 122.454 121.223 0.374 0.000 2.307 160 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 160 L C -0.768 176.377 176.870 0.459 0.000 1.023 160 L CA 0.126 55.198 54.840 0.387 0.000 0.810 160 L CB 1.474 43.745 42.059 0.353 0.000 1.231 160 L HN 0.555 nan 8.230 nan 0.000 0.423 161 E N 5.113 125.569 120.200 0.426 0.000 2.234 161 E HA 0.482 4.832 4.350 -0.000 0.000 0.266 161 E C -1.254 175.533 176.600 0.311 0.000 0.877 161 E CA -0.776 55.850 56.400 0.377 0.000 0.758 161 E CB 2.067 32.017 29.700 0.417 0.000 1.170 161 E HN 0.460 nan 8.360 nan 0.000 0.415 162 I N 2.360 123.079 120.570 0.247 0.000 2.339 162 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 162 I C 0.045 176.060 176.117 -0.171 0.000 0.994 162 I CA -0.623 60.737 61.300 0.101 0.000 1.191 162 I CB 0.977 39.091 38.000 0.189 0.000 1.343 162 I HN 0.466 nan 8.210 nan 0.000 0.458 163 A N 7.440 129.935 122.820 -0.543 0.000 2.274 163 A HA 0.760 5.080 4.320 -0.000 0.000 0.309 163 A C -0.260 177.008 177.584 -0.527 0.000 1.226 163 A CA -0.269 51.250 52.037 -0.862 0.000 0.853 163 A CB 0.532 18.669 19.000 -1.439 0.000 1.146 163 A HN 0.523 nan 8.150 nan 0.000 0.518 164 I N 1.009 121.387 120.570 -0.320 0.000 3.205 164 I HA 0.224 4.394 4.170 -0.000 0.000 0.310 164 I C 0.429 176.474 176.117 -0.120 0.000 1.089 164 I CA -0.998 60.207 61.300 -0.159 0.000 1.023 164 I CB 0.404 38.363 38.000 -0.067 0.000 1.269 164 I HN 0.577 nan 8.210 nan 0.000 0.512 165 N N 3.085 121.749 118.700 -0.059 0.000 1.842 165 N HA -0.025 4.715 4.740 -0.000 0.000 0.297 165 N C 0.486 175.982 175.510 -0.023 0.000 1.344 165 N CA 1.380 54.412 53.050 -0.031 0.000 0.919 165 N CB -0.753 37.727 38.487 -0.012 0.000 1.276 165 N HN 0.933 nan 8.380 nan 0.000 0.485 166 G N 1.442 110.231 108.800 -0.019 0.000 2.475 166 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.223 166 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.223 166 G C 0.395 175.318 174.900 0.039 0.000 1.201 166 G CA 0.117 45.225 45.100 0.013 0.000 0.962 166 G HN 0.743 nan 8.290 nan 0.000 0.586 167 N N 0.256 119.012 118.700 0.095 0.000 2.346 167 N HA 0.511 5.251 4.740 -0.000 0.000 0.225 167 N C 0.679 176.370 175.510 0.302 0.000 1.144 167 N CA 1.354 54.545 53.050 0.235 0.000 0.837 167 N CB 0.357 38.950 38.487 0.177 0.000 1.069 167 N HN 0.886 nan 8.380 nan 0.000 0.487 168 K N 1.331 121.788 120.400 0.095 0.000 2.310 168 K HA 0.251 4.571 4.320 -0.000 0.000 0.290 168 K C -1.358 175.224 176.600 -0.031 0.000 1.077 168 K CA -0.205 56.126 56.287 0.073 0.000 0.922 168 K CB -0.500 32.000 32.500 -0.000 0.000 1.057 168 K HN 0.537 nan 8.250 nan 0.000 0.479 169 H N 1.733 120.795 119.070 -0.013 0.000 2.538 169 H HA 0.391 4.947 4.556 -0.000 0.000 0.353 169 H C -0.956 174.356 175.328 -0.026 0.000 1.109 169 H CA -0.701 55.340 56.048 -0.012 0.000 1.192 169 H CB 1.553 31.328 29.762 0.021 0.000 1.555 169 H HN 0.682 nan 8.280 nan 0.000 0.518 170 E N 1.435 121.665 120.200 0.051 0.000 2.199 170 E HA 0.451 4.801 4.350 -0.000 0.000 0.269 170 E C -0.770 175.677 176.600 -0.255 0.000 0.899 170 E CA -0.701 55.630 56.400 -0.115 0.000 0.772 170 E CB 1.693 31.321 29.700 -0.121 0.000 1.155 170 E HN 0.482 nan 8.360 nan 0.000 0.408 171 S N 2.951 118.412 115.700 -0.398 0.000 2.608 171 S HA 0.668 5.138 4.470 -0.000 0.000 0.291 171 S C -1.371 172.809 174.600 -0.701 0.000 1.146 171 S CA -0.485 57.521 58.200 -0.324 0.000 1.043 171 S CB 0.338 63.484 63.200 -0.089 0.000 1.037 171 S HN 0.378 nan 8.310 nan 0.000 0.520 172 F N 2.788 122.835 119.950 0.161 0.000 2.585 172 F HA 0.358 4.885 4.527 0.000 0.000 0.319 172 F C 0.031 175.928 175.800 0.162 0.000 1.165 172 F CA -1.099 56.992 58.000 0.152 0.000 0.949 172 F CB 1.232 40.334 39.000 0.170 0.000 1.218 172 F HN 0.523 nan 8.300 nan 0.000 0.453 173 N N 2.960 121.833 118.700 0.288 0.000 2.483 173 N HA 0.165 4.905 4.740 -0.000 0.000 0.264 173 N C 0.413 176.072 175.510 0.248 0.000 1.197 173 N CA 0.244 53.445 53.050 0.251 0.000 0.927 173 N CB 0.831 39.436 38.487 0.196 0.000 1.065 173 N HN 0.753 nan 8.380 nan 0.000 0.461 174 L N 2.615 123.988 121.223 0.250 0.000 2.529 174 L HA 0.095 4.435 4.340 -0.000 0.000 0.223 174 L C 0.018 176.848 176.870 -0.066 0.000 1.113 174 L CA 0.378 55.275 54.840 0.095 0.000 0.861 174 L CB -0.072 42.005 42.059 0.030 0.000 1.012 174 L HN 0.612 nan 8.230 nan 0.000 0.461 175 Y N -0.122 120.315 120.300 0.228 0.000 2.617 175 Y HA 0.107 4.657 4.550 -0.000 0.000 0.328 175 Y C 0.196 176.171 175.900 0.126 0.000 0.946 175 Y CA -1.487 56.732 58.100 0.197 0.000 1.241 175 Y CB 0.107 38.681 38.460 0.191 0.000 1.226 175 Y HN 0.109 nan 8.280 nan 0.000 0.582 176 D N 0.877 121.388 120.400 0.185 0.000 2.558 176 D HA 0.489 5.129 4.640 -0.000 0.000 0.221 176 D C -0.067 176.292 176.300 0.097 0.000 1.143 176 D CA 0.118 54.201 54.000 0.140 0.000 1.010 176 D CB 0.457 41.337 40.800 0.133 0.000 1.068 176 D HN 0.272 nan 8.370 nan 0.000 0.511 177 A N 1.441 124.312 122.820 0.085 0.000 2.597 177 A HA 0.641 4.961 4.320 -0.000 0.000 0.292 177 A C -0.209 177.399 177.584 0.039 0.000 1.057 177 A CA -0.762 51.300 52.037 0.042 0.000 0.674 177 A CB 1.202 20.211 19.000 0.015 0.000 1.278 177 A HN 0.393 nan 8.150 nan 0.000 0.416 178 T N -1.540 113.024 114.554 0.017 0.000 2.938 178 T HA 0.575 4.925 4.350 -0.000 0.000 0.285 178 T C 1.247 175.951 174.700 0.007 0.000 1.028 178 T CA 0.230 62.340 62.100 0.016 0.000 1.005 178 T CB 1.143 70.017 68.868 0.009 0.000 1.157 178 T HN 1.716 nan 8.240 nan 0.000 0.550 179 S N -0.201 115.504 115.700 0.008 0.000 2.537 179 S HA -0.046 4.424 4.470 -0.000 0.000 0.240 179 S C 1.376 175.977 174.600 0.002 0.000 0.981 179 S CA 0.648 58.851 58.200 0.004 0.000 0.948 179 S CB -0.848 62.356 63.200 0.007 0.000 0.759 179 S HN 1.091 nan 8.310 nan 0.000 0.531 180 S N -0.775 114.924 115.700 -0.001 0.000 2.937 180 S HA 0.370 4.840 4.470 -0.000 0.000 0.252 180 S C -0.032 174.562 174.600 -0.010 0.000 1.022 180 S CA -0.616 57.584 58.200 -0.001 0.000 1.079 180 S CB 0.089 63.290 63.200 0.001 0.000 1.035 180 S HN 0.200 nan 8.310 nan 0.000 0.594 181 S N 3.516 119.206 115.700 -0.018 0.000 2.549 181 S HA 0.472 4.942 4.470 -0.000 0.000 0.279 181 S C 0.597 175.166 174.600 -0.052 0.000 1.321 181 S CA -0.071 58.108 58.200 -0.034 0.000 1.054 181 S CB 0.917 64.096 63.200 -0.035 0.000 0.899 181 S HN 0.738 nan 8.310 nan 0.000 0.497 182 T N 0.608 115.123 114.554 -0.066 0.000 2.937 182 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 182 T C 1.100 175.685 174.700 -0.191 0.000 1.012 182 T CA -1.019 61.029 62.100 -0.088 0.000 0.997 182 T CB 0.890 69.731 68.868 -0.045 0.000 1.136 182 T HN 0.474 nan 8.240 nan 0.000 0.551 183 R N 0.057 120.389 120.500 -0.279 0.000 2.105 183 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 183 R C 2.726 178.769 176.300 -0.428 0.000 1.135 183 R CA 1.506 57.211 56.100 -0.659 0.000 0.967 183 R CB -0.642 29.297 30.300 -0.602 0.000 0.861 183 R HN 0.712 nan 8.270 nan 0.000 0.442 184 S N 0.509 116.171 115.700 -0.062 0.000 2.382 184 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 184 S C 1.296 175.925 174.600 0.048 0.000 1.027 184 S CA 1.443 59.720 58.200 0.127 0.000 0.991 184 S CB -0.108 63.168 63.200 0.126 0.000 0.823 184 S HN 0.261 nan 8.310 nan 0.000 0.469 185 D N 1.067 121.437 120.400 -0.049 0.000 2.117 185 D HA -0.007 4.633 4.640 -0.000 0.000 0.198 185 D C 1.919 178.169 176.300 -0.084 0.000 0.982 185 D CA 1.121 55.078 54.000 -0.071 0.000 0.828 185 D CB -0.303 40.461 40.800 -0.060 0.000 0.967 185 D HN 0.463 nan 8.370 nan 0.000 0.464 186 I N 0.239 120.739 120.570 -0.118 0.000 2.353 186 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 186 I C 1.720 177.900 176.117 0.105 0.000 1.119 186 I CA 0.654 61.919 61.300 -0.058 0.000 1.417 186 I CB -0.086 37.828 38.000 -0.143 0.000 1.078 186 I HN -0.127 nan 8.210 nan 0.000 0.421 187 F N 1.080 121.046 119.950 0.026 0.000 2.710 187 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 187 F C 2.268 178.000 175.800 -0.113 0.000 1.137 187 F CA 0.192 58.273 58.000 0.135 0.000 1.444 187 F CB -1.013 38.285 39.000 0.498 0.000 1.111 187 F HN 0.023 nan 8.300 nan 0.000 0.580 188 K N 1.978 122.219 120.400 -0.265 0.000 2.160 188 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 188 K C 2.003 178.303 176.600 -0.501 0.000 1.047 188 K CA 1.755 57.532 56.287 -0.850 0.000 0.930 188 K CB -0.054 32.116 32.500 -0.550 0.000 0.720 188 K HN 0.351 nan 8.250 nan 0.000 0.450 189 K N -0.725 119.478 120.400 -0.328 0.000 2.152 189 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 189 K C 1.333 177.845 176.600 -0.147 0.000 1.048 189 K CA 1.551 57.697 56.287 -0.235 0.000 0.933 189 K CB -0.489 31.865 32.500 -0.244 0.000 0.721 189 K HN 0.146 nan 8.250 nan 0.000 0.447 190 Y N 1.998 122.321 120.300 0.038 0.000 2.639 190 Y HA 0.038 4.588 4.550 -0.000 0.000 0.297 190 Y C 1.599 177.540 175.900 0.069 0.000 1.151 190 Y CA 0.216 58.363 58.100 0.078 0.000 1.335 190 Y CB -0.263 38.270 38.460 0.123 0.000 0.994 190 Y HN 0.059 nan 8.280 nan 0.000 0.548 191 K N 0.293 120.746 120.400 0.088 0.000 2.280 191 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 191 K C 1.191 177.853 176.600 0.102 0.000 1.047 191 K CA 1.424 57.761 56.287 0.082 0.000 0.942 191 K CB -0.226 32.237 32.500 -0.062 0.000 0.739 191 K HN 0.479 nan 8.250 nan 0.000 0.457 192 D N -0.079 120.394 120.400 0.122 0.000 2.371 192 D HA -0.184 4.456 4.640 -0.000 0.000 0.221 192 D C 0.289 176.679 176.300 0.151 0.000 0.986 192 D CA 0.279 54.373 54.000 0.156 0.000 0.899 192 D CB -0.610 40.314 40.800 0.207 0.000 0.902 192 D HN 0.142 nan 8.370 nan 0.000 0.530 193 N N 0.275 119.066 118.700 0.151 0.000 2.708 193 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 193 N C -0.926 174.667 175.510 0.139 0.000 1.097 193 N CA 0.244 53.371 53.050 0.129 0.000 0.710 193 N CB -0.662 37.888 38.487 0.104 0.000 1.032 193 N HN 0.374 nan 8.380 nan 0.000 0.551 194 K N 0.969 121.467 120.400 0.165 0.000 2.491 194 K HA 0.000 4.320 4.320 -0.000 0.000 0.279 194 K C -0.030 176.617 176.600 0.078 0.000 1.026 194 K CA 0.801 57.178 56.287 0.150 0.000 1.070 194 K CB 0.538 33.154 32.500 0.193 0.000 0.887 194 K HN 0.097 nan 8.250 nan 0.000 0.481 195 T N 3.211 117.787 114.554 0.036 0.000 2.907 195 T HA 0.574 4.924 4.350 -0.000 0.000 0.292 195 T C -0.244 174.350 174.700 -0.177 0.000 1.043 195 T CA -0.691 61.366 62.100 -0.072 0.000 1.003 195 T CB 1.246 70.097 68.868 -0.028 0.000 1.084 195 T HN 0.341 nan 8.240 nan 0.000 0.483 196 I N 2.405 122.706 120.570 -0.447 0.000 2.545 196 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 196 I C -0.434 175.320 176.117 -0.604 0.000 1.040 196 I CA -0.998 59.990 61.300 -0.519 0.000 1.068 196 I CB 2.084 39.693 38.000 -0.652 0.000 1.251 196 I HN 0.453 nan 8.210 nan 0.000 0.424 197 N N 5.861 124.385 118.700 -0.293 0.000 2.455 197 N HA 0.209 4.949 4.740 -0.000 0.000 0.280 197 N C 0.707 176.162 175.510 -0.092 0.000 1.055 197 N CA -0.369 52.578 53.050 -0.173 0.000 0.961 197 N CB 1.469 39.912 38.487 -0.074 0.000 1.121 197 N HN 0.595 nan 8.380 nan 0.000 0.476 198 M N 3.227 122.821 119.600 -0.011 0.000 2.195 198 M HA -0.212 4.268 4.480 -0.000 0.000 0.260 198 M C 1.683 178.072 176.300 0.149 0.000 1.066 198 M CA 1.457 56.840 55.300 0.139 0.000 1.089 198 M CB -0.662 32.034 32.600 0.161 0.000 1.377 198 M HN 0.672 nan 8.290 nan 0.000 0.411 199 K N -0.733 119.714 120.400 0.078 0.000 2.360 199 K HA -0.150 4.170 4.320 -0.000 0.000 0.201 199 K C 0.526 177.164 176.600 0.062 0.000 1.046 199 K CA 1.522 57.848 56.287 0.065 0.000 0.945 199 K CB -0.161 32.360 32.500 0.035 0.000 0.750 199 K HN 0.326 nan 8.250 nan 0.000 0.464 200 D N -0.179 120.262 120.400 0.067 0.000 2.407 200 D HA 0.025 4.665 4.640 -0.000 0.000 0.208 200 D C -0.504 175.841 176.300 0.074 0.000 1.083 200 D CA -0.172 53.856 54.000 0.046 0.000 0.844 200 D CB 0.112 40.921 40.800 0.015 0.000 0.967 200 D HN 0.126 nan 8.370 nan 0.000 0.506 201 F N 1.882 121.822 119.950 -0.017 0.000 2.445 201 F HA 0.147 4.674 4.527 -0.000 0.000 0.359 201 F C 1.434 177.249 175.800 0.025 0.000 1.101 201 F CA -0.118 57.881 58.000 -0.003 0.000 1.177 201 F CB 1.534 40.575 39.000 0.067 0.000 1.110 201 F HN -0.291 nan 8.300 nan 0.000 0.522 202 S N 4.563 119.837 115.700 -0.711 0.000 2.431 202 S HA 0.161 4.631 4.470 -0.000 0.000 0.210 202 S C 0.077 174.301 174.600 -0.626 0.000 1.013 202 S CA 0.708 58.636 58.200 -0.453 0.000 0.920 202 S CB -0.223 62.856 63.200 -0.202 0.000 0.882 202 S HN 0.869 nan 8.310 nan 0.000 0.567 203 H N -1.098 117.372 119.070 -1.000 0.000 2.917 203 H HA 0.457 5.013 4.556 -0.000 0.000 0.269 203 H C -1.419 173.716 175.328 -0.322 0.000 1.488 203 H CA -0.767 54.914 56.048 -0.611 0.000 1.173 203 H CB 0.191 29.761 29.762 -0.321 0.000 1.868 203 H HN 0.424 nan 8.280 nan 0.000 0.600 204 F N -0.013 119.916 119.950 -0.035 0.000 2.599 204 F HA 0.690 5.217 4.527 -0.000 0.000 0.311 204 F C -1.665 174.206 175.800 0.119 0.000 1.076 204 F CA -0.934 57.095 58.000 0.047 0.000 0.937 204 F CB 2.094 41.323 39.000 0.382 0.000 1.282 204 F HN 0.333 nan 8.300 nan 0.000 0.460 205 D N 3.245 123.794 120.400 0.249 0.000 2.646 205 D HA 0.512 5.152 4.640 -0.000 0.000 0.245 205 D C -0.812 175.502 176.300 0.024 0.000 1.099 205 D CA -0.034 53.957 54.000 -0.015 0.000 0.849 205 D CB 3.049 43.774 40.800 -0.125 0.000 1.448 205 D HN 0.569 nan 8.370 nan 0.000 0.489 206 I N 2.092 122.578 120.570 -0.139 0.000 2.389 206 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 206 I C -1.073 174.870 176.117 -0.289 0.000 0.999 206 I CA -0.796 60.472 61.300 -0.053 0.000 1.129 206 I CB 1.056 39.111 38.000 0.092 0.000 1.288 206 I HN 0.172 nan 8.210 nan 0.000 0.444 207 Y N 6.758 127.121 120.300 0.106 0.000 2.388 207 Y HA 0.526 5.076 4.550 0.000 0.000 0.328 207 Y C -0.230 175.700 175.900 0.051 0.000 0.963 207 Y CA -0.563 57.570 58.100 0.056 0.000 1.240 207 Y CB 1.023 39.646 38.460 0.273 0.000 1.118 207 Y HN 0.302 nan 8.280 nan 0.000 0.484 208 L N 2.810 123.986 121.223 -0.078 0.000 2.331 208 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 208 L C -1.077 175.683 176.870 -0.183 0.000 1.022 208 L CA -0.769 54.037 54.840 -0.057 0.000 0.812 208 L CB 1.575 43.395 42.059 -0.398 0.000 1.257 208 L HN 0.552 nan 8.230 nan 0.000 0.435 209 W N -0.235 121.146 121.300 0.136 0.000 2.915 209 W HA 0.421 5.081 4.660 0.000 0.000 0.337 209 W C 0.715 177.319 176.519 0.143 0.000 1.102 209 W CA -0.569 56.849 57.345 0.121 0.000 1.224 209 W CB 1.864 31.360 29.460 0.060 0.000 1.416 209 W HN 0.540 nan 8.180 nan 0.000 0.503 210 T N -2.264 112.471 114.554 0.302 0.000 3.022 210 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 210 T C 0.311 175.081 174.700 0.118 0.000 1.060 210 T CA 0.011 62.199 62.100 0.147 0.000 1.013 210 T CB 0.096 68.994 68.868 0.050 0.000 0.982 210 T HN 0.382 nan 8.240 nan 0.000 0.508 211 K N 0.000 120.513 120.400 0.189 0.000 2.780 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 211 K CA 0.000 56.362 56.287 0.125 0.000 0.838 211 K CB 0.000 32.580 32.500 0.133 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543