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 1gt3_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEEAEQNLSE LSGPWRTVYI GSTNPEKIQE NGPFRTYFRE LVFDDEKGTV DATA SEQUENCE DFYFSVKRDG KWKNVHVKAT KQDDGTYVAD YEGQNVFKIV SLSRTHLVAH DATA SEQUENCE NINVDKHGQT TELTELFVKL NVEDEDLEKF WKLTEDKGID KKNVVNFLEN DATA SEQUENCE ENHPHP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.606 176.600 0.009 0.000 1.382 3 E CA 0.000 56.405 56.400 0.009 0.000 0.976 3 E CB 0.000 29.704 29.700 0.008 0.000 0.812 4 E N 4.012 124.218 120.200 0.011 0.000 2.392 4 E HA 0.490 4.834 4.350 -0.010 0.000 0.279 4 E C -1.109 175.497 176.600 0.011 0.000 0.964 4 E CA -0.772 55.634 56.400 0.011 0.000 0.777 4 E CB 1.815 31.522 29.700 0.012 0.000 1.249 4 E HN 0.421 nan 8.360 nan 0.000 0.449 5 E N 0.587 120.794 120.200 0.011 0.000 2.272 5 E HA 0.592 4.936 4.350 -0.010 0.000 0.269 5 E C -0.793 175.814 176.600 0.013 0.000 0.877 5 E CA -1.189 55.218 56.400 0.012 0.000 0.755 5 E CB 2.321 32.027 29.700 0.011 0.000 1.192 5 E HN 0.701 nan 8.360 nan 0.000 0.422 6 A N 2.455 125.284 122.820 0.014 0.000 2.520 6 A HA -0.036 4.278 4.320 -0.010 0.000 0.235 6 A C 0.398 177.991 177.584 0.015 0.000 1.065 6 A CA 0.213 52.259 52.037 0.015 0.000 0.764 6 A CB 0.164 19.174 19.000 0.017 0.000 1.002 6 A HN 0.732 nan 8.150 nan 0.000 0.502 7 E N 1.051 121.260 120.200 0.015 0.000 2.414 7 E HA 0.037 4.381 4.350 -0.010 0.000 0.263 7 E C -0.315 176.294 176.600 0.015 0.000 1.000 7 E CA 0.044 56.453 56.400 0.015 0.000 0.914 7 E CB 0.284 29.993 29.700 0.015 0.000 0.948 7 E HN 0.631 nan 8.360 nan 0.000 0.444 8 Q N 3.227 123.035 119.800 0.013 0.000 2.281 8 Q HA 0.168 4.502 4.340 -0.010 0.000 0.267 8 Q C -0.775 175.231 176.000 0.010 0.000 1.053 8 Q CA 0.152 55.962 55.803 0.011 0.000 0.905 8 Q CB 0.627 29.371 28.738 0.011 0.000 1.195 8 Q HN 0.359 nan 8.270 nan 0.000 0.398 9 N N 2.276 120.981 118.700 0.008 0.000 2.242 9 N HA 0.128 4.862 4.740 -0.010 0.000 0.292 9 N C 0.054 175.558 175.510 -0.010 0.000 1.125 9 N CA -0.487 52.568 53.050 0.009 0.000 0.783 9 N CB 1.733 40.233 38.487 0.022 0.000 1.558 9 N HN 0.383 nan 8.380 nan 0.000 0.472 10 L N 1.749 122.961 121.223 -0.019 0.000 2.131 10 L HA -0.048 4.286 4.340 -0.010 0.000 0.210 10 L C 1.738 178.582 176.870 -0.044 0.000 1.092 10 L CA 1.897 56.689 54.840 -0.081 0.000 0.759 10 L CB -0.323 41.712 42.059 -0.039 0.000 0.903 10 L HN 0.531 nan 8.230 nan 0.000 0.435 11 S N -0.939 114.791 115.700 0.050 0.000 2.481 11 S HA -0.136 4.328 4.470 -0.010 0.000 0.231 11 S C 1.721 176.385 174.600 0.106 0.000 0.996 11 S CA 0.918 59.186 58.200 0.113 0.000 0.942 11 S CB -0.182 63.076 63.200 0.096 0.000 0.768 11 S HN 0.490 nan 8.310 nan 0.000 0.520 12 E N 1.018 121.254 120.200 0.060 0.000 2.347 12 E HA 0.030 4.374 4.350 -0.010 0.000 0.196 12 E C 1.315 177.967 176.600 0.087 0.000 1.008 12 E CA 0.427 56.863 56.400 0.061 0.000 0.852 12 E CB -0.164 29.556 29.700 0.034 0.000 0.783 12 E HN 0.233 nan 8.360 nan 0.000 0.505 13 L N 0.235 121.508 121.223 0.082 0.000 2.418 13 L HA 0.144 4.478 4.340 -0.010 0.000 0.218 13 L C 0.596 177.763 176.870 0.496 0.000 1.125 13 L CA 0.581 55.526 54.840 0.175 0.000 0.835 13 L CB -0.395 41.562 42.059 -0.170 0.000 0.953 13 L HN -0.116 nan 8.230 nan 0.000 0.454 14 S N -0.480 115.483 115.700 0.438 0.000 2.568 14 S HA 0.540 5.004 4.470 -0.010 0.000 0.282 14 S C 0.632 175.436 174.600 0.340 0.000 1.338 14 S CA 0.300 58.776 58.200 0.460 0.000 1.045 14 S CB 0.772 64.144 63.200 0.287 0.000 0.873 14 S HN 0.539 nan 8.310 nan 0.000 0.516 15 G N 2.142 111.142 108.800 0.334 0.000 2.302 15 G HA2 0.120 4.074 3.960 -0.010 0.000 0.276 15 G HA3 0.120 4.074 3.960 -0.010 0.000 0.276 15 G C -3.518 171.529 174.900 0.246 0.000 1.316 15 G CA -1.038 44.182 45.100 0.200 0.000 0.988 15 G HN 0.499 nan 8.290 nan 0.000 0.479 16 P HA 0.412 nan 4.420 nan 0.000 0.276 16 P C -1.296 176.037 177.300 0.055 0.000 1.243 16 P CA 0.298 63.458 63.100 0.099 0.000 0.768 16 P CB 0.532 32.245 31.700 0.022 0.000 0.856 17 W N 3.315 124.695 121.300 0.132 0.000 2.950 17 W HA 0.479 5.133 4.660 -0.009 0.000 0.340 17 W C 0.192 176.864 176.519 0.254 0.000 1.139 17 W CA -0.434 57.032 57.345 0.201 0.000 1.188 17 W CB 1.896 31.509 29.460 0.256 0.000 1.426 17 W HN 0.113 nan 8.180 nan 0.000 0.531 18 R N 0.851 121.640 120.500 0.481 0.000 2.744 18 R HA 0.519 4.853 4.340 -0.010 0.000 0.279 18 R C -0.759 175.730 176.300 0.314 0.000 0.977 18 R CA -0.968 55.345 56.100 0.355 0.000 0.906 18 R CB 1.650 32.059 30.300 0.183 0.000 1.197 18 R HN 0.363 nan 8.270 nan 0.000 0.463 19 T N 1.068 115.732 114.554 0.182 0.000 2.869 19 T HA 0.204 4.548 4.350 -0.010 0.000 0.295 19 T C 1.315 175.876 174.700 -0.231 0.000 0.987 19 T CA -0.311 61.718 62.100 -0.118 0.000 1.109 19 T CB 1.259 69.993 68.868 -0.223 0.000 0.932 19 T HN 0.212 nan 8.240 nan 0.000 0.518 20 V N 1.640 121.324 119.914 -0.383 0.000 2.721 20 V HA 0.268 4.382 4.120 -0.010 0.000 0.236 20 V C -0.605 175.170 176.094 -0.532 0.000 1.116 20 V CA 0.588 62.638 62.300 -0.418 0.000 1.148 20 V CB -0.012 31.591 31.823 -0.367 0.000 0.886 20 V HN 0.740 nan 8.190 nan 0.000 0.490 21 Y N -0.959 119.144 120.300 -0.329 0.000 2.524 21 Y HA 0.743 5.288 4.550 -0.008 0.000 0.347 21 Y C -0.534 175.159 175.900 -0.345 0.000 1.005 21 Y CA -1.316 56.625 58.100 -0.266 0.000 1.025 21 Y CB 1.937 40.286 38.460 -0.185 0.000 1.275 21 Y HN -0.027 nan 8.280 nan 0.000 0.460 22 I N 1.770 122.316 120.570 -0.040 0.000 2.571 22 I HA 0.606 4.770 4.170 -0.010 0.000 0.289 22 I C -0.169 175.927 176.117 -0.035 0.000 1.115 22 I CA -0.664 60.584 61.300 -0.087 0.000 1.045 22 I CB 2.320 40.273 38.000 -0.079 0.000 1.238 22 I HN 0.762 nan 8.210 nan 0.000 0.424 23 G N 2.726 111.500 108.800 -0.044 0.000 2.453 23 G HA2 0.677 4.631 3.960 -0.010 0.000 0.323 23 G HA3 0.677 4.631 3.960 -0.010 0.000 0.323 23 G C -1.410 173.469 174.900 -0.035 0.000 1.198 23 G CA -0.467 44.607 45.100 -0.043 0.000 0.959 23 G HN 0.458 nan 8.290 nan 0.000 0.482 24 S N -1.107 114.573 115.700 -0.033 0.000 2.540 24 S HA 0.501 4.965 4.470 -0.010 0.000 0.275 24 S C 1.237 175.817 174.600 -0.034 0.000 1.123 24 S CA 0.194 58.368 58.200 -0.043 0.000 0.907 24 S CB 1.511 64.686 63.200 -0.041 0.000 1.081 24 S HN 1.017 nan 8.310 nan 0.000 0.476 25 T N 0.754 115.286 114.554 -0.036 0.000 2.995 25 T HA 0.075 4.419 4.350 -0.010 0.000 0.269 25 T C 0.595 175.283 174.700 -0.021 0.000 1.091 25 T CA 0.685 62.770 62.100 -0.025 0.000 1.128 25 T CB -0.346 68.510 68.868 -0.019 0.000 0.891 25 T HN 0.437 nan 8.240 nan 0.000 0.492 26 N N 2.164 120.849 118.700 -0.025 0.000 2.564 26 N HA 0.282 5.016 4.740 -0.010 0.000 0.248 26 N C -1.964 173.546 175.510 -0.000 0.000 0.986 26 N CA -2.504 50.539 53.050 -0.011 0.000 0.921 26 N CB 2.152 40.633 38.487 -0.010 0.000 1.136 26 N HN -0.017 nan 8.380 nan 0.000 0.509 27 P HA -0.220 nan 4.420 nan 0.000 0.217 27 P C 0.832 178.150 177.300 0.030 0.000 1.148 27 P CA 1.335 64.444 63.100 0.015 0.000 0.828 27 P CB 0.345 32.051 31.700 0.011 0.000 0.783 28 E N 0.480 120.698 120.200 0.031 0.000 2.209 28 E HA -0.195 4.149 4.350 -0.010 0.000 0.196 28 E C 1.670 178.311 176.600 0.067 0.000 0.993 28 E CA 0.911 57.336 56.400 0.042 0.000 0.819 28 E CB -0.499 29.222 29.700 0.036 0.000 0.745 28 E HN 0.097 nan 8.360 nan 0.000 0.477 29 K N 0.939 121.387 120.400 0.081 0.000 2.283 29 K HA -0.036 4.278 4.320 -0.010 0.000 0.202 29 K C 2.091 178.805 176.600 0.189 0.000 1.048 29 K CA 1.159 57.540 56.287 0.156 0.000 0.948 29 K CB -0.024 32.558 32.500 0.136 0.000 0.742 29 K HN 0.584 nan 8.250 nan 0.000 0.458 30 I N -2.862 117.781 120.570 0.122 0.000 4.081 30 I HA 0.185 4.349 4.170 -0.010 0.000 0.333 30 I C 0.270 176.441 176.117 0.091 0.000 1.413 30 I CA -0.554 60.818 61.300 0.121 0.000 1.110 30 I CB 0.239 38.294 38.000 0.092 0.000 1.082 30 I HN -0.188 nan 8.210 nan 0.000 0.402 31 Q N 2.517 122.361 119.800 0.074 0.000 2.396 31 Q HA 0.177 4.511 4.340 -0.010 0.000 0.221 31 Q C 0.010 176.044 176.000 0.058 0.000 1.025 31 Q CA -0.294 55.544 55.803 0.059 0.000 0.946 31 Q CB 0.939 29.703 28.738 0.044 0.000 1.224 31 Q HN 0.334 nan 8.270 nan 0.000 0.539 32 E N 0.986 121.213 120.200 0.046 0.000 2.568 32 E HA -0.238 4.106 4.350 -0.010 0.000 0.262 32 E C -0.349 176.251 176.600 -0.002 0.000 0.961 32 E CA 0.318 56.732 56.400 0.023 0.000 0.945 32 E CB 0.154 29.863 29.700 0.014 0.000 0.924 32 E HN 0.540 nan 8.360 nan 0.000 0.467 33 N N 1.387 120.065 118.700 -0.037 0.000 2.909 33 N HA -0.139 4.595 4.740 -0.010 0.000 0.242 33 N C -0.204 175.305 175.510 -0.001 0.000 0.975 33 N CA 1.046 54.068 53.050 -0.045 0.000 0.921 33 N CB -1.400 37.062 38.487 -0.043 0.000 1.112 33 N HN 0.570 nan 8.380 nan 0.000 0.581 34 G N 0.963 109.785 108.800 0.036 0.000 2.444 34 G HA2 0.387 4.341 3.960 -0.010 0.000 0.268 34 G HA3 0.387 4.341 3.960 -0.010 0.000 0.268 34 G C -0.695 174.255 174.900 0.083 0.000 1.203 34 G CA -0.677 44.468 45.100 0.074 0.000 0.835 34 G HN -0.055 nan 8.290 nan 0.000 0.543 35 P HA -0.046 nan 4.420 nan 0.000 0.226 35 P C 0.527 177.754 177.300 -0.122 0.000 1.153 35 P CA 0.896 63.971 63.100 -0.042 0.000 0.777 35 P CB 0.166 31.741 31.700 -0.209 0.000 0.794 36 F N -0.485 119.544 119.950 0.132 0.000 2.647 36 F HA 0.285 4.806 4.527 -0.010 0.000 0.300 36 F C 1.585 177.425 175.800 0.066 0.000 1.106 36 F CA -0.475 57.586 58.000 0.101 0.000 1.313 36 F CB 0.029 39.064 39.000 0.059 0.000 1.007 36 F HN -0.275 nan 8.300 nan 0.000 0.536 37 R N 1.927 122.547 120.500 0.200 0.000 4.138 37 R HA 0.124 4.458 4.340 -0.010 0.000 0.206 37 R C -0.251 176.191 176.300 0.236 0.000 1.667 37 R CA -0.039 56.165 56.100 0.175 0.000 1.481 37 R CB -0.505 29.903 30.300 0.180 0.000 1.388 37 R HN 0.139 nan 8.270 nan 0.000 0.776 38 T N -0.502 114.150 114.554 0.164 0.000 2.771 38 T HA 0.210 4.554 4.350 -0.010 0.000 0.291 38 T C -0.438 174.443 174.700 0.301 0.000 0.954 38 T CA -0.482 61.764 62.100 0.244 0.000 1.045 38 T CB 0.712 69.521 68.868 -0.098 0.000 0.917 38 T HN 0.220 nan 8.240 nan 0.000 0.484 39 Y N 2.963 123.524 120.300 0.434 0.000 2.454 39 Y HA 0.382 4.926 4.550 -0.010 0.000 0.345 39 Y C 0.433 176.649 175.900 0.527 0.000 0.970 39 Y CA -1.375 56.950 58.100 0.376 0.000 1.204 39 Y CB 0.259 38.849 38.460 0.216 0.000 1.122 39 Y HN 0.662 nan 8.280 nan 0.000 0.514 40 F N 3.444 123.594 119.950 0.333 0.000 2.506 40 F HA 0.122 4.642 4.527 -0.011 0.000 0.351 40 F C 1.224 177.187 175.800 0.272 0.000 1.136 40 F CA 0.097 58.287 58.000 0.316 0.000 1.298 40 F CB 0.953 40.126 39.000 0.287 0.000 1.145 40 F HN 0.544 nan 8.300 nan 0.000 0.593 41 R N 0.665 121.367 120.500 0.336 0.000 2.191 41 R HA 0.238 4.572 4.340 -0.010 0.000 0.187 41 R C -0.650 175.750 176.300 0.167 0.000 1.078 41 R CA 0.033 56.242 56.100 0.182 0.000 1.139 41 R CB 0.480 30.814 30.300 0.056 0.000 1.120 41 R HN 0.583 nan 8.270 nan 0.000 0.536 42 E N 0.263 120.551 120.200 0.146 0.000 2.392 42 E HA 0.451 4.795 4.350 -0.010 0.000 0.279 42 E C -1.546 175.109 176.600 0.092 0.000 0.964 42 E CA -0.544 55.948 56.400 0.154 0.000 0.777 42 E CB 2.878 32.569 29.700 -0.014 0.000 1.249 42 E HN -0.067 nan 8.360 nan 0.000 0.449 43 L N 1.309 122.563 121.223 0.051 0.000 2.408 43 L HA 0.640 4.974 4.340 -0.010 0.000 0.268 43 L C -1.098 175.647 176.870 -0.208 0.000 0.986 43 L CA -1.150 53.472 54.840 -0.363 0.000 0.820 43 L CB 2.138 43.693 42.059 -0.840 0.000 1.303 43 L HN 0.254 nan 8.230 nan 0.000 0.411 44 V N 2.566 122.274 119.914 -0.344 0.000 2.443 44 V HA 0.440 4.554 4.120 -0.010 0.000 0.293 44 V C -0.714 175.209 176.094 -0.285 0.000 1.021 44 V CA -0.429 61.794 62.300 -0.128 0.000 0.848 44 V CB 1.553 33.384 31.823 0.014 0.000 0.998 44 V HN 0.374 nan 8.190 nan 0.000 0.424 45 F N 2.647 122.572 119.950 -0.043 0.000 2.421 45 F HA 0.547 5.067 4.527 -0.011 0.000 0.337 45 F C 0.395 176.208 175.800 0.022 0.000 1.105 45 F CA -0.462 57.519 58.000 -0.032 0.000 1.049 45 F CB 1.416 40.401 39.000 -0.023 0.000 1.139 45 F HN 0.391 nan 8.300 nan 0.000 0.479 46 D N 2.903 123.425 120.400 0.204 0.000 2.440 46 D HA 0.161 4.795 4.640 -0.010 0.000 0.252 46 D C 0.091 176.480 176.300 0.149 0.000 1.180 46 D CA -0.325 53.763 54.000 0.147 0.000 0.894 46 D CB 1.022 41.883 40.800 0.102 0.000 1.111 46 D HN 0.468 nan 8.370 nan 0.000 0.544 47 D N 2.407 122.886 120.400 0.131 0.000 2.117 47 D HA -0.166 4.468 4.640 -0.010 0.000 0.197 47 D C 1.486 177.833 176.300 0.078 0.000 0.987 47 D CA 0.954 55.017 54.000 0.105 0.000 0.829 47 D CB 0.299 41.145 40.800 0.078 0.000 0.961 47 D HN 0.593 nan 8.370 nan 0.000 0.460 48 E N 0.418 120.658 120.200 0.068 0.000 2.038 48 E HA -0.146 4.198 4.350 -0.010 0.000 0.195 48 E C 1.744 178.374 176.600 0.049 0.000 1.000 48 E CA 1.030 57.461 56.400 0.051 0.000 0.803 48 E CB 0.124 29.851 29.700 0.046 0.000 0.750 48 E HN 0.208 nan 8.360 nan 0.000 0.448 49 K N -1.067 119.369 120.400 0.060 0.000 2.365 49 K HA 0.052 4.366 4.320 -0.010 0.000 0.197 49 K C 0.805 177.443 176.600 0.064 0.000 1.042 49 K CA 0.525 56.845 56.287 0.056 0.000 0.987 49 K CB 0.554 33.091 32.500 0.061 0.000 0.779 49 K HN 0.265 nan 8.250 nan 0.000 0.484 50 G N 2.827 111.679 108.800 0.087 0.000 2.289 50 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.280 50 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.280 50 G C 0.013 175.014 174.900 0.169 0.000 1.089 50 G CA 0.590 45.749 45.100 0.098 0.000 0.939 50 G HN 0.395 nan 8.290 nan 0.000 0.499 51 T N -3.601 111.074 114.554 0.202 0.000 2.901 51 T HA 0.800 5.144 4.350 -0.010 0.000 0.293 51 T C -0.641 174.143 174.700 0.140 0.000 1.084 51 T CA -0.648 61.579 62.100 0.212 0.000 1.008 51 T CB 3.243 72.184 68.868 0.122 0.000 1.170 51 T HN 0.984 nan 8.240 nan 0.000 0.509 52 V N 1.437 121.363 119.914 0.020 0.000 2.623 52 V HA 0.428 4.542 4.120 -0.010 0.000 0.304 52 V C -1.080 174.812 176.094 -0.336 0.000 1.054 52 V CA -0.843 61.235 62.300 -0.370 0.000 0.882 52 V CB 1.911 33.324 31.823 -0.685 0.000 1.002 52 V HN 0.994 nan 8.190 nan 0.000 0.424 53 D N 4.071 124.236 120.400 -0.391 0.000 2.233 53 D HA 0.470 5.104 4.640 -0.010 0.000 0.240 53 D C -1.001 175.000 176.300 -0.498 0.000 1.074 53 D CA -0.013 53.851 54.000 -0.228 0.000 0.838 53 D CB 2.012 42.843 40.800 0.052 0.000 1.124 53 D HN 0.271 nan 8.370 nan 0.000 0.475 54 F N 1.801 121.445 119.950 -0.509 0.000 2.420 54 F HA 0.323 4.844 4.527 -0.011 0.000 0.342 54 F C -0.225 175.175 175.800 -0.666 0.000 1.113 54 F CA -0.720 56.940 58.000 -0.568 0.000 1.059 54 F CB 1.079 39.748 39.000 -0.552 0.000 1.128 54 F HN 0.226 nan 8.300 nan 0.000 0.475 55 Y N 4.246 124.462 120.300 -0.140 0.000 2.326 55 Y HA 0.537 5.081 4.550 -0.010 0.000 0.329 55 Y C -0.570 175.254 175.900 -0.126 0.000 0.973 55 Y CA -1.219 56.777 58.100 -0.174 0.000 1.162 55 Y CB 1.250 39.618 38.460 -0.153 0.000 1.147 55 Y HN 0.483 nan 8.280 nan 0.000 0.456 56 F N -1.236 118.661 119.950 -0.090 0.000 2.715 56 F HA 0.890 5.410 4.527 -0.011 0.000 0.318 56 F C -0.985 174.870 175.800 0.091 0.000 1.141 56 F CA -1.374 56.619 58.000 -0.012 0.000 0.950 56 F CB 1.385 40.329 39.000 -0.093 0.000 1.374 56 F HN 0.112 nan 8.300 nan 0.000 0.477 57 S N 0.747 116.737 115.700 0.483 0.000 2.526 57 S HA 0.787 5.251 4.470 -0.010 0.000 0.293 57 S C -1.511 173.515 174.600 0.711 0.000 1.092 57 S CA -0.759 57.704 58.200 0.437 0.000 0.980 57 S CB 1.894 65.264 63.200 0.284 0.000 1.048 57 S HN 0.862 nan 8.310 nan 0.000 0.483 58 V N 2.858 123.147 119.914 0.626 0.000 2.932 58 V HA 0.566 4.680 4.120 -0.010 0.000 0.307 58 V C -1.203 174.988 176.094 0.162 0.000 1.147 58 V CA -0.873 61.726 62.300 0.497 0.000 0.951 58 V CB 2.026 34.095 31.823 0.409 0.000 1.031 58 V HN 0.861 nan 8.190 nan 0.000 0.426 59 K N 5.960 126.173 120.400 -0.312 0.000 2.248 59 K HA 0.550 4.864 4.320 -0.010 0.000 0.281 59 K C -0.598 175.834 176.600 -0.279 0.000 1.054 59 K CA -0.618 55.269 56.287 -0.667 0.000 0.903 59 K CB 0.613 32.316 32.500 -1.328 0.000 1.077 59 K HN 0.675 nan 8.250 nan 0.000 0.474 60 R N 4.260 124.648 120.500 -0.188 0.000 2.538 60 R HA 0.122 4.456 4.340 -0.010 0.000 0.292 60 R C -1.216 175.032 176.300 -0.087 0.000 1.008 60 R CA -0.113 55.929 56.100 -0.096 0.000 0.896 60 R CB 0.809 31.089 30.300 -0.035 0.000 1.187 60 R HN 0.890 nan 8.270 nan 0.000 0.440 61 D N 3.279 123.635 120.400 -0.073 0.000 2.800 61 D HA -0.176 4.458 4.640 -0.010 0.000 0.232 61 D C 0.726 176.986 176.300 -0.067 0.000 1.137 61 D CA 1.870 55.838 54.000 -0.054 0.000 0.718 61 D CB -1.025 39.755 40.800 -0.033 0.000 1.084 61 D HN 1.061 nan 8.370 nan 0.000 0.432 62 G N -0.196 108.540 108.800 -0.106 0.000 2.205 62 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.261 62 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.261 62 G C 0.235 175.046 174.900 -0.148 0.000 0.980 62 G CA 1.091 46.124 45.100 -0.113 0.000 0.632 62 G HN 0.784 nan 8.290 nan 0.000 0.533 63 K N -1.023 119.280 120.400 -0.162 0.000 2.435 63 K HA 0.593 4.907 4.320 -0.010 0.000 0.251 63 K C -0.737 175.759 176.600 -0.173 0.000 0.954 63 K CA -1.514 54.695 56.287 -0.131 0.000 0.820 63 K CB 1.413 33.917 32.500 0.008 0.000 1.292 63 K HN 0.059 nan 8.250 nan 0.000 0.436 64 W N 2.296 123.620 121.300 0.040 0.000 2.304 64 W HA 0.243 4.898 4.660 -0.007 0.000 0.313 64 W C 0.038 176.585 176.519 0.047 0.000 1.323 64 W CA -0.309 57.061 57.345 0.042 0.000 1.223 64 W CB 0.804 30.274 29.460 0.016 0.000 1.237 64 W HN 0.159 nan 8.180 nan 0.000 0.535 65 K N 3.251 123.825 120.400 0.289 0.000 2.259 65 K HA 0.327 4.641 4.320 -0.010 0.000 0.252 65 K C -0.691 176.002 176.600 0.155 0.000 0.936 65 K CA -1.082 55.309 56.287 0.174 0.000 0.810 65 K CB 1.522 34.084 32.500 0.104 0.000 1.143 65 K HN 0.349 nan 8.250 nan 0.000 0.427 66 N N 1.299 120.048 118.700 0.081 0.000 2.426 66 N HA 0.310 5.044 4.740 -0.010 0.000 0.275 66 N C -0.672 174.774 175.510 -0.107 0.000 1.019 66 N CA -0.333 52.723 53.050 0.009 0.000 0.941 66 N CB 1.427 39.937 38.487 0.039 0.000 1.123 66 N HN 0.153 nan 8.380 nan 0.000 0.486 67 V N 1.689 121.391 119.914 -0.353 0.000 2.769 67 V HA 0.316 4.429 4.120 -0.010 0.000 0.312 67 V C -0.566 175.104 176.094 -0.707 0.000 1.061 67 V CA -0.777 61.186 62.300 -0.563 0.000 0.931 67 V CB 1.862 33.168 31.823 -0.862 0.000 1.010 67 V HN 0.721 nan 8.190 nan 0.000 0.433 68 H N 2.475 121.206 119.070 -0.566 0.000 2.529 68 H HA 0.812 5.362 4.556 -0.010 0.000 0.348 68 H C -1.592 173.467 175.328 -0.447 0.000 1.079 68 H CA -0.592 55.080 56.048 -0.627 0.000 1.198 68 H CB 1.904 31.388 29.762 -0.463 0.000 1.521 68 H HN 0.398 nan 8.280 nan 0.000 0.514 69 V N 5.597 124.967 119.914 -0.907 0.000 2.709 69 V HA 0.324 4.438 4.120 -0.010 0.000 0.308 69 V C -0.448 175.333 176.094 -0.522 0.000 1.062 69 V CA -1.004 60.922 62.300 -0.625 0.000 0.901 69 V CB 1.837 33.465 31.823 -0.326 0.000 1.003 69 V HN 0.765 nan 8.190 nan 0.000 0.425 70 K N 2.841 123.019 120.400 -0.370 0.000 2.293 70 K HA 0.791 5.105 4.320 -0.010 0.000 0.267 70 K C -0.388 176.249 176.600 0.061 0.000 1.010 70 K CA -0.311 55.908 56.287 -0.113 0.000 0.875 70 K CB 1.528 33.986 32.500 -0.070 0.000 1.106 70 K HN 0.893 nan 8.250 nan 0.000 0.450 71 A N 2.861 125.809 122.820 0.213 0.000 2.312 71 A HA 0.536 4.850 4.320 -0.010 0.000 0.326 71 A C -0.624 177.158 177.584 0.330 0.000 1.172 71 A CA -0.485 51.766 52.037 0.357 0.000 0.821 71 A CB 1.272 20.733 19.000 0.768 0.000 1.166 71 A HN 0.636 nan 8.150 nan 0.000 0.493 72 T N 2.016 116.723 114.554 0.255 0.000 2.807 72 T HA 0.383 4.727 4.350 -0.010 0.000 0.279 72 T C -0.047 174.667 174.700 0.022 0.000 0.993 72 T CA -0.559 61.635 62.100 0.157 0.000 0.970 72 T CB 1.137 70.044 68.868 0.065 0.000 0.950 72 T HN 0.712 nan 8.240 nan 0.000 0.441 73 K N 2.963 123.264 120.400 -0.164 0.000 2.270 73 K HA 0.244 4.558 4.320 -0.010 0.000 0.276 73 K C -0.115 176.279 176.600 -0.344 0.000 1.023 73 K CA -0.288 55.612 56.287 -0.646 0.000 0.955 73 K CB 0.650 32.680 32.500 -0.783 0.000 0.975 73 K HN 0.570 nan 8.250 nan 0.000 0.471 74 Q N 2.002 121.589 119.800 -0.356 0.000 2.252 74 Q HA 0.090 4.424 4.340 -0.010 0.000 0.256 74 Q C 0.108 176.003 176.000 -0.176 0.000 1.020 74 Q CA -0.984 54.699 55.803 -0.201 0.000 0.913 74 Q CB 1.042 29.685 28.738 -0.158 0.000 1.286 74 Q HN 0.649 nan 8.270 nan 0.000 0.480 75 D N 1.250 121.583 120.400 -0.112 0.000 2.149 75 D HA -0.158 4.476 4.640 -0.010 0.000 0.198 75 D C 0.997 177.247 176.300 -0.082 0.000 0.990 75 D CA 1.503 55.453 54.000 -0.084 0.000 0.839 75 D CB -0.136 40.630 40.800 -0.056 0.000 0.948 75 D HN 0.580 nan 8.370 nan 0.000 0.460 76 D N -1.169 119.181 120.400 -0.084 0.000 2.378 76 D HA 0.078 4.712 4.640 -0.010 0.000 0.227 76 D C 1.528 177.779 176.300 -0.082 0.000 1.012 76 D CA 0.909 54.869 54.000 -0.066 0.000 0.905 76 D CB -0.291 40.477 40.800 -0.052 0.000 0.895 76 D HN 0.236 nan 8.370 nan 0.000 0.532 77 G N -0.260 108.458 108.800 -0.136 0.000 2.225 77 G HA2 -0.302 3.652 3.960 -0.010 0.000 0.254 77 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.254 77 G C 0.613 175.373 174.900 -0.234 0.000 0.988 77 G CA 0.640 45.643 45.100 -0.163 0.000 0.625 77 G HN 0.817 nan 8.290 nan 0.000 0.527 78 T N -1.597 112.829 114.554 -0.213 0.000 2.816 78 T HA 0.647 4.991 4.350 -0.010 0.000 0.282 78 T C -0.108 174.332 174.700 -0.434 0.000 0.993 78 T CA -0.273 61.702 62.100 -0.208 0.000 0.994 78 T CB 1.690 70.481 68.868 -0.128 0.000 1.025 78 T HN 0.401 nan 8.240 nan 0.000 0.529 79 Y N -0.627 119.323 120.300 -0.584 0.000 2.485 79 Y HA 0.559 5.103 4.550 -0.009 0.000 0.345 79 Y C 0.120 175.748 175.900 -0.453 0.000 0.998 79 Y CA -1.191 56.522 58.100 -0.644 0.000 1.059 79 Y CB 2.156 39.878 38.460 -1.230 0.000 1.234 79 Y HN 0.745 nan 8.280 nan 0.000 0.461 80 V N -0.256 119.643 119.914 -0.025 0.000 2.628 80 V HA 1.053 5.167 4.120 -0.010 0.000 0.306 80 V C -0.663 175.518 176.094 0.145 0.000 1.045 80 V CA -0.945 61.383 62.300 0.046 0.000 0.905 80 V CB 1.237 33.067 31.823 0.012 0.000 0.997 80 V HN 0.996 nan 8.190 nan 0.000 0.436 81 A N 2.468 125.382 122.820 0.156 0.000 2.574 81 A HA 0.725 5.039 4.320 -0.010 0.000 0.297 81 A C -1.495 176.153 177.584 0.106 0.000 1.062 81 A CA -0.466 51.655 52.037 0.140 0.000 0.686 81 A CB 1.854 20.953 19.000 0.165 0.000 1.285 81 A HN 1.026 nan 8.150 nan 0.000 0.403 82 D N 0.231 120.678 120.400 0.078 0.000 2.317 82 D HA 0.551 5.185 4.640 -0.010 0.000 0.234 82 D C -1.439 174.943 176.300 0.137 0.000 1.112 82 D CA 0.581 54.626 54.000 0.075 0.000 0.840 82 D CB 0.470 41.292 40.800 0.037 0.000 1.078 82 D HN 0.501 nan 8.370 nan 0.000 0.486 83 Y N 3.238 123.528 120.300 -0.017 0.000 2.262 83 Y HA 0.160 4.704 4.550 -0.010 0.000 0.317 83 Y C -0.936 174.951 175.900 -0.022 0.000 1.230 83 Y CA -0.810 57.263 58.100 -0.045 0.000 1.166 83 Y CB 0.745 39.159 38.460 -0.077 0.000 1.254 83 Y HN 0.362 nan 8.280 nan 0.000 0.405 84 E N 3.436 123.281 120.200 -0.592 0.000 2.269 84 E HA -0.157 4.187 4.350 -0.010 0.000 0.223 84 E C 0.521 177.028 176.600 -0.155 0.000 1.244 84 E CA 1.896 58.022 56.400 -0.457 0.000 0.713 84 E CB -1.319 27.961 29.700 -0.700 0.000 1.178 84 E HN 1.574 nan 8.360 nan 0.000 0.370 85 G N -0.691 108.052 108.800 -0.094 0.000 2.396 85 G HA2 -0.154 3.800 3.960 -0.010 0.000 0.254 85 G HA3 -0.154 3.800 3.960 -0.010 0.000 0.254 85 G C -0.882 174.029 174.900 0.018 0.000 1.248 85 G CA -0.362 44.720 45.100 -0.030 0.000 1.033 85 G HN 0.123 nan 8.290 nan 0.000 0.502 86 Q N 0.510 120.327 119.800 0.028 0.000 2.230 86 Q HA 0.553 4.887 4.340 -0.010 0.000 0.253 86 Q C -0.452 175.588 176.000 0.066 0.000 0.919 86 Q CA -0.715 55.114 55.803 0.044 0.000 0.908 86 Q CB 1.376 30.128 28.738 0.023 0.000 1.245 86 Q HN 0.512 nan 8.270 nan 0.000 0.437 87 N N 0.919 119.673 118.700 0.091 0.000 2.238 87 N HA 0.461 5.195 4.740 -0.010 0.000 0.302 87 N C -1.479 174.089 175.510 0.097 0.000 1.072 87 N CA -0.423 52.692 53.050 0.108 0.000 0.792 87 N CB 2.470 41.067 38.487 0.182 0.000 1.425 87 N HN 0.180 nan 8.380 nan 0.000 0.478 88 V N 2.764 122.714 119.914 0.061 0.000 2.409 88 V HA 0.437 4.551 4.120 -0.010 0.000 0.290 88 V C -0.881 175.245 176.094 0.052 0.000 1.017 88 V CA -0.781 61.529 62.300 0.015 0.000 0.841 88 V CB 0.361 32.167 31.823 -0.028 0.000 1.003 88 V HN 0.594 nan 8.190 nan 0.000 0.426 89 F N 3.281 123.246 119.950 0.024 0.000 2.508 89 F HA 0.951 5.473 4.527 -0.009 0.000 0.325 89 F C -0.608 175.261 175.800 0.116 0.000 1.090 89 F CA -1.387 56.620 58.000 0.012 0.000 0.945 89 F CB 1.662 40.659 39.000 -0.006 0.000 1.156 89 F HN 0.338 nan 8.300 nan 0.000 0.463 90 K N 4.396 124.955 120.400 0.266 0.000 2.376 90 K HA 0.555 4.869 4.320 -0.010 0.000 0.257 90 K C -1.503 175.290 176.600 0.321 0.000 0.939 90 K CA -0.610 55.814 56.287 0.228 0.000 0.809 90 K CB 1.195 33.804 32.500 0.182 0.000 1.121 90 K HN 0.850 nan 8.250 nan 0.000 0.425 91 I N 5.931 126.682 120.570 0.302 0.000 2.337 91 I HA 0.065 4.229 4.170 -0.010 0.000 0.291 91 I C 0.750 176.981 176.117 0.190 0.000 1.046 91 I CA -0.432 61.024 61.300 0.259 0.000 1.324 91 I CB 1.276 39.425 38.000 0.248 0.000 1.409 91 I HN 0.480 nan 8.210 nan 0.000 0.494 92 V N 4.045 124.067 119.914 0.179 0.000 2.725 92 V HA -0.012 4.102 4.120 -0.010 0.000 0.247 92 V C 0.824 176.999 176.094 0.135 0.000 1.058 92 V CA 0.951 63.339 62.300 0.147 0.000 1.080 92 V CB 0.372 32.282 31.823 0.144 0.000 0.713 92 V HN 0.771 nan 8.190 nan 0.000 0.465 93 S N -0.366 115.417 115.700 0.138 0.000 2.543 93 S HA 0.687 5.151 4.470 -0.010 0.000 0.271 93 S C -1.873 172.701 174.600 -0.043 0.000 1.148 93 S CA -0.454 57.834 58.200 0.146 0.000 0.914 93 S CB 1.647 65.053 63.200 0.343 0.000 1.096 93 S HN 0.167 nan 8.310 nan 0.000 0.471 94 L N 4.195 125.373 121.223 -0.076 0.000 2.493 94 L HA 0.881 5.215 4.340 -0.010 0.000 0.265 94 L C -0.625 176.206 176.870 -0.065 0.000 0.954 94 L CA 0.272 54.999 54.840 -0.187 0.000 0.844 94 L CB 1.842 43.853 42.059 -0.079 0.000 1.302 94 L HN 0.838 nan 8.230 nan 0.000 0.405 95 S N 3.450 119.126 115.700 -0.040 0.000 2.776 95 S HA 0.508 4.972 4.470 -0.010 0.000 0.292 95 S C 0.709 175.404 174.600 0.157 0.000 1.187 95 S CA -0.363 57.915 58.200 0.130 0.000 0.834 95 S CB 1.334 64.713 63.200 0.298 0.000 1.199 95 S HN 0.807 nan 8.310 nan 0.000 0.514 96 R N -0.021 120.549 120.500 0.116 0.000 2.200 96 R HA -0.072 4.262 4.340 -0.010 0.000 0.234 96 R C 1.431 177.739 176.300 0.015 0.000 1.127 96 R CA 2.171 58.310 56.100 0.066 0.000 0.989 96 R CB -0.645 29.675 30.300 0.033 0.000 0.869 96 R HN 0.874 nan 8.270 nan 0.000 0.459 97 T N -3.177 111.427 114.554 0.084 0.000 2.975 97 T HA 0.102 4.446 4.350 -0.010 0.000 0.261 97 T C 0.260 175.045 174.700 0.141 0.000 0.984 97 T CA -0.476 61.624 62.100 -0.000 0.000 0.911 97 T CB 0.129 69.011 68.868 0.024 0.000 1.127 97 T HN 0.372 nan 8.240 nan 0.000 0.514 98 H N -0.210 118.999 119.070 0.232 0.000 2.985 98 H HA 0.778 5.328 4.556 -0.010 0.000 0.360 98 H C -2.184 173.451 175.328 0.512 0.000 1.221 98 H CA -1.590 54.690 56.048 0.387 0.000 1.121 98 H CB 1.795 31.684 29.762 0.210 0.000 1.854 98 H HN 0.171 nan 8.280 nan 0.000 0.551 99 L N 2.009 123.370 121.223 0.229 0.000 2.505 99 L HA 0.494 4.828 4.340 -0.010 0.000 0.266 99 L C -1.783 175.234 176.870 0.246 0.000 0.954 99 L CA -0.505 54.371 54.840 0.060 0.000 0.852 99 L CB 1.612 43.680 42.059 0.015 0.000 1.282 99 L HN 0.504 nan 8.230 nan 0.000 0.403 100 V N 4.414 124.435 119.914 0.179 0.000 2.448 100 V HA 1.000 5.114 4.120 -0.010 0.000 0.295 100 V C 0.066 176.292 176.094 0.221 0.000 1.025 100 V CA 0.087 62.522 62.300 0.226 0.000 0.859 100 V CB 1.152 33.112 31.823 0.228 0.000 0.988 100 V HN 1.068 nan 8.190 nan 0.000 0.431 101 A N 3.099 126.071 122.820 0.254 0.000 2.566 101 A HA 0.811 5.125 4.320 -0.010 0.000 0.292 101 A C -1.245 176.506 177.584 0.279 0.000 1.112 101 A CA -0.609 51.593 52.037 0.275 0.000 0.707 101 A CB 1.910 21.086 19.000 0.293 0.000 1.302 101 A HN 0.966 nan 8.150 nan 0.000 0.409 102 H N 1.865 121.035 119.070 0.167 0.000 2.609 102 H HA 0.459 5.009 4.556 -0.010 0.000 0.344 102 H C -1.473 173.940 175.328 0.142 0.000 1.040 102 H CA -0.464 55.652 56.048 0.114 0.000 1.216 102 H CB 1.181 30.995 29.762 0.087 0.000 1.529 102 H HN 0.767 nan 8.280 nan 0.000 0.519 103 N N 5.824 124.413 118.700 -0.185 0.000 2.284 103 N HA 0.259 4.993 4.740 -0.010 0.000 0.300 103 N C -1.136 174.171 175.510 -0.338 0.000 1.047 103 N CA -0.560 52.374 53.050 -0.194 0.000 0.821 103 N CB 1.789 40.241 38.487 -0.057 0.000 1.337 103 N HN 0.542 nan 8.380 nan 0.000 0.482 104 I N 2.725 123.135 120.570 -0.267 0.000 2.362 104 I HA 0.243 4.407 4.170 -0.010 0.000 0.289 104 I C -0.064 175.991 176.117 -0.103 0.000 0.994 104 I CA -0.742 60.445 61.300 -0.188 0.000 1.158 104 I CB 1.447 39.361 38.000 -0.142 0.000 1.315 104 I HN 0.429 nan 8.210 nan 0.000 0.451 105 N N 6.343 124.970 118.700 -0.121 0.000 2.342 105 N HA 0.481 5.215 4.740 -0.010 0.000 0.293 105 N C -1.700 173.790 175.510 -0.033 0.000 1.026 105 N CA -0.353 52.658 53.050 -0.064 0.000 0.857 105 N CB 2.494 40.896 38.487 -0.141 0.000 1.256 105 N HN 0.265 nan 8.380 nan 0.000 0.484 106 V N 3.335 123.251 119.914 0.002 0.000 2.376 106 V HA 0.168 4.282 4.120 -0.010 0.000 0.287 106 V C -0.153 175.946 176.094 0.007 0.000 1.015 106 V CA -0.855 61.447 62.300 0.003 0.000 0.834 106 V CB 1.116 32.941 31.823 0.003 0.000 1.001 106 V HN 0.800 nan 8.190 nan 0.000 0.428 107 D N 5.099 125.504 120.400 0.008 0.000 2.447 107 D HA 0.148 4.782 4.640 -0.010 0.000 0.265 107 D C 1.138 177.397 176.300 -0.068 0.000 1.250 107 D CA -0.716 53.272 54.000 -0.020 0.000 1.046 107 D CB 0.671 41.468 40.800 -0.005 0.000 1.095 107 D HN 0.338 nan 8.370 nan 0.000 0.555 108 K N -0.631 119.667 120.400 -0.169 0.000 2.585 108 K HA -0.163 4.151 4.320 -0.010 0.000 0.194 108 K C 0.275 176.677 176.600 -0.329 0.000 1.037 108 K CA 1.022 57.148 56.287 -0.268 0.000 0.964 108 K CB -0.538 31.740 32.500 -0.370 0.000 0.787 108 K HN 0.485 nan 8.250 nan 0.000 0.488 109 H N -0.440 118.628 119.070 -0.005 0.000 2.784 109 H HA 0.215 4.765 4.556 -0.010 0.000 0.273 109 H C 0.941 176.268 175.328 -0.003 0.000 1.112 109 H CA 0.291 56.337 56.048 -0.004 0.000 1.162 109 H CB 0.916 30.676 29.762 -0.003 0.000 1.586 109 H HN 0.448 nan 8.280 nan 0.000 0.548 110 G N 1.453 110.299 108.800 0.077 0.000 2.162 110 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.260 110 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.260 110 G C 0.367 175.293 174.900 0.044 0.000 0.976 110 G CA 0.403 45.532 45.100 0.049 0.000 0.655 110 G HN 0.490 nan 8.290 nan 0.000 0.533 111 Q N 0.714 120.549 119.800 0.058 0.000 2.288 111 Q HA 0.528 4.862 4.340 -0.010 0.000 0.258 111 Q C 0.017 176.028 176.000 0.019 0.000 0.957 111 Q CA 0.208 56.035 55.803 0.041 0.000 0.919 111 Q CB 0.678 29.451 28.738 0.058 0.000 1.185 111 Q HN 0.212 nan 8.270 nan 0.000 0.408 112 T N 2.928 117.486 114.554 0.006 0.000 2.795 112 T HA 0.464 4.808 4.350 -0.010 0.000 0.282 112 T C -0.946 173.739 174.700 -0.025 0.000 0.980 112 T CA -0.215 61.879 62.100 -0.010 0.000 1.012 112 T CB 0.896 69.761 68.868 -0.004 0.000 0.936 112 T HN 0.628 nan 8.240 nan 0.000 0.457 113 T N 5.193 119.712 114.554 -0.059 0.000 2.886 113 T HA 0.444 4.788 4.350 -0.010 0.000 0.292 113 T C -0.961 173.671 174.700 -0.113 0.000 1.012 113 T CA -0.826 61.219 62.100 -0.090 0.000 0.982 113 T CB 1.518 70.297 68.868 -0.148 0.000 1.018 113 T HN 0.614 nan 8.240 nan 0.000 0.451 114 E N 2.328 122.490 120.200 -0.063 0.000 2.183 114 E HA 0.608 4.952 4.350 -0.010 0.000 0.271 114 E C -1.107 175.477 176.600 -0.028 0.000 0.919 114 E CA -0.766 55.628 56.400 -0.009 0.000 0.781 114 E CB 1.990 31.774 29.700 0.140 0.000 1.140 114 E HN 0.315 nan 8.360 nan 0.000 0.402 115 L N 1.272 122.475 121.223 -0.033 0.000 2.354 115 L HA 0.509 4.843 4.340 -0.010 0.000 0.264 115 L C -0.018 176.907 176.870 0.092 0.000 1.008 115 L CA -0.640 54.179 54.840 -0.035 0.000 0.819 115 L CB 2.168 44.124 42.059 -0.171 0.000 1.339 115 L HN 0.564 nan 8.230 nan 0.000 0.420 116 T N -2.436 112.151 114.554 0.055 0.000 2.893 116 T HA 0.992 5.336 4.350 -0.010 0.000 0.291 116 T C -0.538 174.168 174.700 0.010 0.000 1.028 116 T CA -0.461 61.683 62.100 0.074 0.000 0.995 116 T CB 2.043 70.929 68.868 0.031 0.000 1.051 116 T HN 0.813 nan 8.240 nan 0.000 0.470 117 E N 0.779 120.987 120.200 0.013 0.000 2.392 117 E HA 0.685 5.029 4.350 -0.010 0.000 0.279 117 E C -1.932 174.492 176.600 -0.294 0.000 0.964 117 E CA -1.043 55.231 56.400 -0.209 0.000 0.777 117 E CB 1.777 nan 29.700 nan 0.000 1.249 117 E HN 1.086 nan 8.360 nan 0.000 0.449 118 L N 1.654 122.506 121.223 -0.617 0.000 2.376 118 L HA 0.902 5.236 4.340 -0.010 0.000 0.275 118 L C -1.848 174.591 176.870 -0.719 0.000 0.987 118 L CA -0.824 53.803 54.840 -0.354 0.000 0.828 118 L CB 0.852 42.878 42.059 -0.055 0.000 1.249 118 L HN 0.628 nan 8.230 nan 0.000 0.409 119 F N 4.220 124.217 119.950 0.079 0.000 2.563 119 F HA 0.758 5.278 4.527 -0.011 0.000 0.316 119 F C -0.216 175.804 175.800 0.368 0.000 1.076 119 F CA -0.971 57.111 58.000 0.138 0.000 0.921 119 F CB 2.171 41.220 39.000 0.082 0.000 1.209 119 F HN 0.310 nan 8.300 nan 0.000 0.462 120 V N 2.586 122.785 119.914 0.475 0.000 2.769 120 V HA 0.524 4.638 4.120 -0.010 0.000 0.312 120 V C -0.976 175.102 176.094 -0.027 0.000 1.061 120 V CA -0.807 61.638 62.300 0.242 0.000 0.931 120 V CB 1.959 33.831 31.823 0.082 0.000 1.010 120 V HN 0.796 nan 8.190 nan 0.000 0.433 121 K N 4.424 124.465 120.400 -0.598 0.000 2.143 121 K HA 0.546 4.860 4.320 -0.010 0.000 0.272 121 K C -1.414 174.906 176.600 -0.467 0.000 1.001 121 K CA -0.719 54.933 56.287 -1.059 0.000 0.915 121 K CB 1.319 32.817 32.500 -1.669 0.000 1.047 121 K HN 0.572 nan 8.250 nan 0.000 0.458 122 L N 4.295 125.306 121.223 -0.352 0.000 2.255 122 L HA 0.263 4.597 4.340 -0.010 0.000 0.289 122 L C -0.303 176.459 176.870 -0.180 0.000 1.046 122 L CA -0.013 54.715 54.840 -0.187 0.000 0.816 122 L CB 0.726 42.723 42.059 -0.104 0.000 1.197 122 L HN 0.539 nan 8.230 nan 0.000 0.427 123 N N 2.797 121.408 118.700 -0.149 0.000 2.419 123 N HA 0.378 5.112 4.740 -0.010 0.000 0.277 123 N C -1.060 174.408 175.510 -0.070 0.000 1.006 123 N CA -0.261 52.723 53.050 -0.110 0.000 0.923 123 N CB 2.425 40.851 38.487 -0.102 0.000 1.140 123 N HN 0.135 nan 8.380 nan 0.000 0.488 124 V N 2.508 122.392 119.914 -0.050 0.000 2.334 124 V HA 0.197 4.311 4.120 -0.010 0.000 0.281 124 V C 0.177 176.266 176.094 -0.009 0.000 1.016 124 V CA -0.740 61.541 62.300 -0.033 0.000 0.832 124 V CB 1.332 33.139 31.823 -0.027 0.000 0.999 124 V HN 0.495 nan 8.190 nan 0.000 0.439 125 E N 2.696 122.893 120.200 -0.005 0.000 2.366 125 E HA 0.186 4.530 4.350 -0.010 0.000 0.266 125 E C 0.706 177.328 176.600 0.035 0.000 1.051 125 E CA -0.163 56.244 56.400 0.011 0.000 0.884 125 E CB 0.820 30.524 29.700 0.007 0.000 1.006 125 E HN 0.567 nan 8.360 nan 0.000 0.417 126 D N 2.060 122.485 120.400 0.043 0.000 2.104 126 D HA -0.222 4.412 4.640 -0.010 0.000 0.194 126 D C 1.500 177.846 176.300 0.077 0.000 0.994 126 D CA 1.705 55.743 54.000 0.064 0.000 0.830 126 D CB -0.032 40.799 40.800 0.052 0.000 0.959 126 D HN 0.708 nan 8.370 nan 0.000 0.452 127 E N 0.642 120.876 120.200 0.057 0.000 2.204 127 E HA -0.169 4.175 4.350 -0.010 0.000 0.195 127 E C 1.114 177.756 176.600 0.070 0.000 0.990 127 E CA 1.122 57.558 56.400 0.060 0.000 0.821 127 E CB -0.111 29.613 29.700 0.041 0.000 0.750 127 E HN 0.188 nan 8.360 nan 0.000 0.477 128 D N 1.201 121.635 120.400 0.058 0.000 2.149 128 D HA -0.066 4.568 4.640 -0.010 0.000 0.201 128 D C 2.180 178.536 176.300 0.093 0.000 0.972 128 D CA 0.730 54.762 54.000 0.053 0.000 0.835 128 D CB -0.101 40.709 40.800 0.017 0.000 0.966 128 D HN 0.256 nan 8.370 nan 0.000 0.476 129 L N 0.694 121.988 121.223 0.118 0.000 2.093 129 L HA -0.173 4.161 4.340 -0.010 0.000 0.208 129 L C 2.470 179.544 176.870 0.340 0.000 1.085 129 L CA 0.970 55.935 54.840 0.209 0.000 0.755 129 L CB -0.160 42.052 42.059 0.254 0.000 0.904 129 L HN -0.063 nan 8.230 nan 0.000 0.435 130 E N 0.757 121.112 120.200 0.258 0.000 2.072 130 E HA -0.209 4.135 4.350 -0.010 0.000 0.191 130 E C 2.051 178.766 176.600 0.191 0.000 0.985 130 E CA 1.485 58.033 56.400 0.247 0.000 0.801 130 E CB 0.049 29.837 29.700 0.146 0.000 0.750 130 E HN 0.254 nan 8.360 nan 0.000 0.452 131 K N -0.671 119.810 120.400 0.136 0.000 2.057 131 K HA -0.137 4.177 4.320 -0.010 0.000 0.207 131 K C 2.092 178.736 176.600 0.073 0.000 1.049 131 K CA 1.406 57.745 56.287 0.087 0.000 0.931 131 K CB -0.411 32.130 32.500 0.068 0.000 0.714 131 K HN 0.166 nan 8.250 nan 0.000 0.440 132 F N 0.164 120.080 119.950 -0.056 0.000 2.102 132 F HA -0.185 4.333 4.527 -0.015 0.000 0.298 132 F C 1.617 177.312 175.800 -0.176 0.000 1.105 132 F CA 1.420 59.312 58.000 -0.180 0.000 1.239 132 F CB -0.411 38.385 39.000 -0.341 0.000 0.991 132 F HN 0.057 nan 8.300 nan 0.000 0.474 133 W N 0.598 121.821 121.300 -0.128 0.000 2.402 133 W HA -0.125 4.534 4.660 -0.003 0.000 0.286 133 W C 2.477 178.872 176.519 -0.205 0.000 1.221 133 W CA 0.990 58.198 57.345 -0.229 0.000 1.257 133 W CB -0.359 29.096 29.460 -0.009 0.000 1.120 133 W HN -0.079 nan 8.180 nan 0.000 0.551 134 K N 0.932 121.382 120.400 0.084 0.000 2.025 134 K HA -0.176 4.138 4.320 -0.010 0.000 0.207 134 K C 1.853 178.426 176.600 -0.044 0.000 1.049 134 K CA 1.429 57.735 56.287 0.031 0.000 0.933 134 K CB -1.031 31.491 32.500 0.037 0.000 0.714 134 K HN 0.115 nan 8.250 nan 0.000 0.438 135 L N 0.723 121.882 121.223 -0.107 0.000 2.083 135 L HA -0.111 4.223 4.340 -0.010 0.000 0.209 135 L C 1.783 178.542 176.870 -0.186 0.000 1.083 135 L CA 2.117 56.878 54.840 -0.131 0.000 0.752 135 L CB -1.004 40.972 42.059 -0.138 0.000 0.899 135 L HN 0.250 nan 8.230 nan 0.000 0.433 136 T N 0.229 114.584 114.554 -0.333 0.000 2.821 136 T HA -0.167 4.177 4.350 -0.010 0.000 0.267 136 T C 1.576 176.212 174.700 -0.106 0.000 1.046 136 T CA 1.586 63.496 62.100 -0.316 0.000 1.139 136 T CB -0.262 68.258 68.868 -0.581 0.000 0.871 136 T HN 0.694 nan 8.240 nan 0.000 0.454 137 E N 1.106 121.281 120.200 -0.041 0.000 2.216 137 E HA -0.118 4.226 4.350 -0.010 0.000 0.192 137 E C 1.292 177.883 176.600 -0.015 0.000 0.988 137 E CA 0.932 57.333 56.400 0.001 0.000 0.834 137 E CB -0.244 29.472 29.700 0.028 0.000 0.772 137 E HN 0.301 nan 8.360 nan 0.000 0.479 138 D N 1.467 121.849 120.400 -0.030 0.000 2.178 138 D HA -0.086 4.548 4.640 -0.010 0.000 0.201 138 D C 1.309 177.594 176.300 -0.026 0.000 0.980 138 D CA 0.950 54.935 54.000 -0.025 0.000 0.842 138 D CB 0.057 40.840 40.800 -0.030 0.000 0.948 138 D HN 0.047 nan 8.370 nan 0.000 0.472 139 K N -0.213 120.165 120.400 -0.037 0.000 2.417 139 K HA 0.209 4.523 4.320 -0.010 0.000 0.196 139 K C 1.015 177.605 176.600 -0.017 0.000 1.023 139 K CA 0.237 56.506 56.287 -0.029 0.000 1.122 139 K CB 0.278 32.754 32.500 -0.040 0.000 0.850 139 K HN 0.126 nan 8.250 nan 0.000 0.521 140 G N 2.019 110.812 108.800 -0.012 0.000 2.221 140 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.265 140 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.265 140 G C 0.039 174.943 174.900 0.006 0.000 1.041 140 G CA -0.012 45.087 45.100 -0.001 0.000 0.807 140 G HN 0.339 nan 8.290 nan 0.000 0.502 141 I N 0.761 121.334 120.570 0.006 0.000 2.342 141 I HA 0.199 4.363 4.170 -0.010 0.000 0.291 141 I C 0.456 176.604 176.117 0.052 0.000 1.010 141 I CA -0.719 60.594 61.300 0.022 0.000 1.308 141 I CB 1.038 39.041 38.000 0.006 0.000 1.400 141 I HN 0.075 nan 8.210 nan 0.000 0.488 142 D N 5.938 126.372 120.400 0.057 0.000 2.382 142 D HA 0.016 4.650 4.640 -0.010 0.000 0.245 142 D C 0.919 177.290 176.300 0.119 0.000 1.120 142 D CA 0.099 54.140 54.000 0.068 0.000 0.890 142 D CB 1.213 42.041 40.800 0.048 0.000 1.201 142 D HN 0.446 nan 8.370 nan 0.000 0.433 143 K N 1.829 122.308 120.400 0.133 0.000 2.211 143 K HA -0.126 4.188 4.320 -0.010 0.000 0.204 143 K C 1.387 178.097 176.600 0.183 0.000 1.047 143 K CA 0.874 57.289 56.287 0.213 0.000 0.935 143 K CB 0.274 32.822 32.500 0.080 0.000 0.728 143 K HN 0.196 nan 8.250 nan 0.000 0.452 144 K N 0.417 120.881 120.400 0.106 0.000 2.486 144 K HA -0.007 4.307 4.320 -0.010 0.000 0.194 144 K C 0.355 177.006 176.600 0.084 0.000 1.033 144 K CA 0.704 57.040 56.287 0.082 0.000 1.004 144 K CB -0.118 32.410 32.500 0.046 0.000 0.798 144 K HN 0.263 nan 8.250 nan 0.000 0.495 145 N N 0.598 119.359 118.700 0.101 0.000 2.376 145 N HA 0.081 4.815 4.740 -0.010 0.000 0.249 145 N C -1.142 174.440 175.510 0.120 0.000 1.140 145 N CA -0.186 52.918 53.050 0.089 0.000 0.870 145 N CB 0.862 39.391 38.487 0.071 0.000 1.124 145 N HN -0.223 nan 8.380 nan 0.000 0.505 146 V N 1.260 121.267 119.914 0.156 0.000 2.588 146 V HA 0.370 4.484 4.120 -0.010 0.000 0.304 146 V C -0.059 176.124 176.094 0.148 0.000 1.042 146 V CA -0.801 61.614 62.300 0.193 0.000 0.877 146 V CB 2.192 34.191 31.823 0.294 0.000 0.996 146 V HN -0.197 nan 8.190 nan 0.000 0.425 147 V N 3.724 123.715 119.914 0.129 0.000 2.483 147 V HA 0.383 4.497 4.120 -0.010 0.000 0.295 147 V C 0.109 176.222 176.094 0.032 0.000 1.035 147 V CA -0.663 61.632 62.300 -0.007 0.000 0.896 147 V CB 1.795 33.487 31.823 -0.219 0.000 0.986 147 V HN 0.946 nan 8.190 nan 0.000 0.447 148 N N 2.576 121.247 118.700 -0.048 0.000 2.558 148 N HA 0.316 5.050 4.740 -0.010 0.000 0.233 148 N C 0.307 175.787 175.510 -0.050 0.000 1.038 148 N CA -0.382 52.679 53.050 0.018 0.000 0.934 148 N CB 0.378 38.881 38.487 0.027 0.000 1.175 148 N HN 0.540 nan 8.380 nan 0.000 0.512 149 F N 2.092 122.008 119.950 -0.056 0.000 2.259 149 F HA -0.033 4.491 4.527 -0.004 0.000 0.298 149 F C 1.789 177.567 175.800 -0.037 0.000 1.088 149 F CA 0.133 58.103 58.000 -0.049 0.000 1.358 149 F CB -0.099 38.861 39.000 -0.067 0.000 1.040 149 F HN 0.487 nan 8.300 nan 0.000 0.505 150 L N 0.346 121.652 121.223 0.137 0.000 2.046 150 L HA -0.147 4.187 4.340 -0.010 0.000 0.208 150 L C 2.183 179.098 176.870 0.074 0.000 1.077 150 L CA 1.905 56.789 54.840 0.074 0.000 0.747 150 L CB -0.708 41.373 42.059 0.037 0.000 0.896 150 L HN -0.026 nan 8.230 nan 0.000 0.432 151 E N -0.362 119.886 120.200 0.081 0.000 2.274 151 E HA -0.114 4.230 4.350 -0.010 0.000 0.194 151 E C 1.895 178.609 176.600 0.189 0.000 0.996 151 E CA 0.516 57.008 56.400 0.155 0.000 0.840 151 E CB -0.366 29.379 29.700 0.074 0.000 0.772 151 E HN 0.567 nan 8.360 nan 0.000 0.491 152 N N 1.284 120.016 118.700 0.054 0.000 2.106 152 N HA -0.112 4.622 4.740 -0.010 0.000 0.188 152 N C 1.628 177.151 175.510 0.023 0.000 1.029 152 N CA 0.847 53.903 53.050 0.011 0.000 0.848 152 N CB -0.168 38.267 38.487 -0.085 0.000 1.007 152 N HN 0.316 nan 8.380 nan 0.000 0.423 153 E N 0.407 120.617 120.200 0.018 0.000 2.153 153 E HA -0.054 4.290 4.350 -0.010 0.000 0.194 153 E C 1.093 177.676 176.600 -0.028 0.000 0.988 153 E CA 0.599 56.989 56.400 -0.015 0.000 0.811 153 E CB -0.233 29.470 29.700 0.005 0.000 0.746 153 E HN 0.483 nan 8.360 nan 0.000 0.466 154 N N -0.210 118.478 118.700 -0.021 0.000 2.494 154 N HA -0.065 4.669 4.740 -0.010 0.000 0.182 154 N C -0.176 175.054 175.510 -0.466 0.000 1.076 154 N CA 0.304 53.235 53.050 -0.199 0.000 0.908 154 N CB 0.200 38.546 38.487 -0.235 0.000 0.967 154 N HN 0.159 nan 8.380 nan 0.000 0.449 155 H N -0.662 118.383 119.070 -0.043 0.000 2.439 155 H HA 0.243 4.793 4.556 -0.011 0.000 0.228 155 H C -2.233 173.072 175.328 -0.039 0.000 1.423 155 H CA -1.465 54.559 56.048 -0.040 0.000 1.386 155 H CB 0.631 30.365 29.762 -0.046 0.000 1.641 155 H HN 0.160 nan 8.280 nan 0.000 0.508 156 P HA 0.189 nan 4.420 nan 0.000 0.297 156 P C -0.177 177.126 177.300 0.004 0.000 1.303 156 P CA -0.109 62.935 63.100 -0.093 0.000 0.753 156 P CB 1.707 33.299 31.700 -0.180 0.000 1.281 157 H N -4.873 114.193 119.070 -0.005 0.000 2.905 157 H HA 0.911 5.461 4.556 -0.010 0.000 0.280 157 H C -2.728 172.635 175.328 0.057 0.000 1.445 157 H CA -0.902 55.164 56.048 0.030 0.000 1.165 157 H CB 0.007 29.782 29.762 0.022 0.000 1.857 157 H HN 0.760 nan 8.280 nan 0.000 0.567 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 nan 63.100 nan 0.000 0.800 158 P CB 0.000 nan 31.700 nan 0.000 0.726