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 2ae8_1_F DATA FIRST_RESID 2 DATA SEQUENCE IYQKQRXXXX TQLNISISDD QSPSHINTGV GFLNHXLTLF TFHSGLSLNI DATA SEQUENCE EAQGXXXXXD HHVTEDIGIV IGQLLLEXIK DKKHFVRYGT XYIPXDETLA DATA SEQUENCE RVVVDISGRP YLSFNASLSK EKVGTFDTEL VEEFFRAVVI NARLTTHIDL DATA SEQUENCE IRGGNTHHEI EAIFKAFSRA LGIALTAT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.862 176.117 -0.424 0.000 1.063 2 I CA 0.000 61.160 61.300 -0.234 0.000 1.566 2 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 3 Y N 4.879 125.195 120.300 0.028 0.000 2.352 3 Y HA 0.660 5.210 4.550 0.000 0.000 0.339 3 Y C 0.048 175.965 175.900 0.029 0.000 0.992 3 Y CA -0.525 57.590 58.100 0.025 0.000 1.100 3 Y CB 1.846 40.322 38.460 0.026 0.000 1.192 3 Y HN 0.485 nan 8.280 nan 0.000 0.458 4 Q N 2.424 122.309 119.800 0.141 0.000 2.482 4 Q HA 0.784 5.124 4.340 0.000 0.000 0.286 4 Q C -1.945 174.099 176.000 0.074 0.000 1.007 4 Q CA -1.342 54.517 55.803 0.092 0.000 0.801 4 Q CB 3.552 32.323 28.738 0.055 0.000 1.455 4 Q HN 0.745 nan 8.270 nan 0.000 0.398 5 K N 0.182 120.616 120.400 0.058 0.000 2.658 5 K HA 0.394 4.714 4.320 0.000 0.000 0.293 5 K C -1.406 175.215 176.600 0.035 0.000 1.026 5 K CA -0.890 55.422 56.287 0.043 0.000 0.871 5 K CB 1.807 34.331 32.500 0.041 0.000 1.524 5 K HN 0.651 nan 8.250 nan 0.000 0.400 6 Q N 0.561 120.378 119.800 0.027 0.000 2.248 6 Q HA 0.555 4.895 4.340 0.000 0.000 0.263 6 Q C -0.925 175.086 176.000 0.019 0.000 1.007 6 Q CA -1.081 54.736 55.803 0.023 0.000 0.877 6 Q CB 2.488 31.238 28.738 0.020 0.000 1.315 6 Q HN 0.557 nan 8.270 nan 0.000 0.454 13 Q N 2.387 122.196 119.800 0.016 0.000 2.331 13 Q HA 0.770 5.110 4.340 0.000 0.000 0.272 13 Q C -1.951 174.063 176.000 0.023 0.000 1.062 13 Q CA -0.800 55.013 55.803 0.017 0.000 0.806 13 Q CB 1.847 30.595 28.738 0.017 0.000 1.312 13 Q HN 0.660 nan 8.270 nan 0.000 0.431 14 L N 3.792 125.030 121.223 0.024 0.000 2.404 14 L HA 0.562 4.902 4.340 0.000 0.000 0.272 14 L C -1.541 175.347 176.870 0.030 0.000 0.980 14 L CA -0.649 54.208 54.840 0.028 0.000 0.836 14 L CB 1.873 43.949 42.059 0.028 0.000 1.238 14 L HN 0.660 nan 8.230 nan 0.000 0.408 15 N N 5.188 123.910 118.700 0.036 0.000 2.399 15 N HA 0.626 5.366 4.740 0.000 0.000 0.280 15 N C -1.427 174.112 175.510 0.049 0.000 1.008 15 N CA -0.210 52.864 53.050 0.040 0.000 0.894 15 N CB 1.582 40.093 38.487 0.040 0.000 1.273 15 N HN 0.455 nan 8.380 nan 0.000 0.486 16 I N 1.281 121.881 120.570 0.051 0.000 2.582 16 I HA 0.381 4.551 4.170 0.000 0.000 0.292 16 I C -0.429 175.731 176.117 0.073 0.000 1.066 16 I CA -0.731 60.606 61.300 0.061 0.000 1.053 16 I CB 2.107 40.139 38.000 0.054 0.000 1.241 16 I HN 0.519 nan 8.210 nan 0.000 0.421 17 S N 6.396 122.147 115.700 0.085 0.000 2.542 17 S HA 0.817 5.287 4.470 0.000 0.000 0.293 17 S C -0.922 173.755 174.600 0.128 0.000 1.089 17 S CA -0.705 57.556 58.200 0.101 0.000 0.961 17 S CB 2.372 65.619 63.200 0.079 0.000 1.062 17 S HN 0.596 nan 8.310 nan 0.000 0.483 18 I N 1.430 122.101 120.570 0.167 0.000 2.730 18 I HA 0.760 4.930 4.170 0.000 0.000 0.298 18 I C -0.927 175.327 176.117 0.228 0.000 1.089 18 I CA -0.130 61.286 61.300 0.193 0.000 1.041 18 I CB 2.225 40.343 38.000 0.196 0.000 1.235 18 I HN 0.890 nan 8.210 nan 0.000 0.423 19 S N 3.707 119.517 115.700 0.184 0.000 2.537 19 S HA 0.279 4.749 4.470 0.000 0.000 0.271 19 S C -1.189 173.481 174.600 0.117 0.000 1.148 19 S CA -0.598 57.703 58.200 0.167 0.000 0.868 19 S CB 1.547 64.806 63.200 0.099 0.000 1.115 19 S HN 0.694 nan 8.310 nan 0.000 0.461 20 D N 2.446 122.912 120.400 0.110 0.000 3.072 20 D HA 0.253 4.893 4.640 0.000 0.000 0.250 20 D C 0.009 176.332 176.300 0.038 0.000 1.304 20 D CA -0.217 53.817 54.000 0.058 0.000 0.861 20 D CB -0.157 40.674 40.800 0.052 0.000 1.062 20 D HN 0.642 nan 8.370 nan 0.000 0.481 21 D N -1.519 118.903 120.400 0.037 0.000 2.627 21 D HA 0.243 4.883 4.640 0.000 0.000 0.259 21 D C 0.373 176.683 176.300 0.016 0.000 1.164 21 D CA -0.500 53.514 54.000 0.023 0.000 1.087 21 D CB 0.389 41.203 40.800 0.023 0.000 1.217 21 D HN -0.279 nan 8.370 nan 0.000 0.630 22 Q N -0.256 119.553 119.800 0.014 0.000 2.182 22 Q HA 0.255 4.595 4.340 0.000 0.000 0.270 22 Q C -0.625 175.390 176.000 0.025 0.000 0.861 22 Q CA -0.420 55.392 55.803 0.015 0.000 1.098 22 Q CB -0.202 28.541 28.738 0.008 0.000 1.188 22 Q HN 0.554 nan 8.270 nan 0.000 0.464 23 S N 0.634 116.352 115.700 0.029 0.000 2.573 23 S HA 0.386 4.856 4.470 0.000 0.000 0.277 23 S C -2.074 172.551 174.600 0.042 0.000 1.346 23 S CA -0.965 57.254 58.200 0.032 0.000 1.034 23 S CB 0.279 63.499 63.200 0.032 0.000 0.879 23 S HN 0.145 nan 8.310 nan 0.000 0.528 24 P HA 0.176 nan 4.420 nan 0.000 0.269 24 P C -0.641 176.700 177.300 0.068 0.000 1.209 24 P CA -0.269 62.860 63.100 0.049 0.000 0.776 24 P CB 0.466 32.190 31.700 0.040 0.000 0.876 25 S N 0.663 116.408 115.700 0.075 0.000 2.462 25 S HA 0.282 4.752 4.470 0.000 0.000 0.294 25 S C -0.453 174.213 174.600 0.110 0.000 1.144 25 S CA -0.235 58.019 58.200 0.090 0.000 1.088 25 S CB -0.005 63.243 63.200 0.080 0.000 1.009 25 S HN 0.530 nan 8.310 nan 0.000 0.484 26 H N 3.067 122.148 119.070 0.018 0.000 2.595 26 H HA 0.576 5.132 4.556 0.000 0.000 0.313 26 H C -1.090 174.238 175.328 -0.000 0.000 1.023 26 H CA -0.476 55.574 56.048 0.002 0.000 1.218 26 H CB 0.169 29.932 29.762 0.002 0.000 1.403 26 H HN 0.484 nan 8.280 nan 0.000 0.477 27 I N 5.122 125.436 120.570 -0.426 0.000 2.382 27 I HA 0.200 4.370 4.170 0.000 0.000 0.285 27 I C -0.463 175.406 176.117 -0.414 0.000 1.007 27 I CA -0.515 60.588 61.300 -0.328 0.000 1.142 27 I CB 1.111 39.003 38.000 -0.180 0.000 1.289 27 I HN 0.605 nan 8.210 nan 0.000 0.453 28 N N 3.595 122.094 118.700 -0.335 0.000 2.690 28 N HA 0.153 4.893 4.740 0.000 0.000 0.255 28 N C 0.513 175.963 175.510 -0.099 0.000 1.195 28 N CA -0.396 52.524 53.050 -0.218 0.000 0.790 28 N CB 0.916 39.291 38.487 -0.186 0.000 1.216 28 N HN 0.591 nan 8.380 nan 0.000 0.528 29 T N -1.139 113.362 114.554 -0.089 0.000 3.057 29 T HA 0.257 4.607 4.350 0.000 0.000 0.254 29 T C 1.418 176.111 174.700 -0.011 0.000 1.094 29 T CA 0.633 62.707 62.100 -0.043 0.000 1.088 29 T CB -0.040 68.794 68.868 -0.056 0.000 0.934 29 T HN 0.597 nan 8.240 nan 0.000 0.497 30 G N 0.569 109.359 108.800 -0.016 0.000 2.176 30 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 30 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 30 G C 0.024 174.941 174.900 0.028 0.000 0.979 30 G CA -0.015 45.091 45.100 0.010 0.000 0.641 30 G HN 0.833 nan 8.290 nan 0.000 0.530 31 V N 0.969 120.896 119.914 0.022 0.000 2.349 31 V HA 0.642 4.762 4.120 0.000 0.000 0.284 31 V C 1.618 177.726 176.094 0.024 0.000 1.014 31 V CA 0.122 62.462 62.300 0.067 0.000 0.826 31 V CB 0.783 32.682 31.823 0.128 0.000 1.009 31 V HN 0.526 nan 8.190 nan 0.000 0.431 32 G N 2.907 111.742 108.800 0.058 0.000 2.491 32 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 32 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 32 G C 1.224 176.156 174.900 0.053 0.000 1.180 32 G CA 1.212 46.344 45.100 0.053 0.000 0.774 32 G HN 0.641 nan 8.290 nan 0.000 0.562 33 F N 0.649 120.527 119.950 -0.121 0.000 2.134 33 F HA 0.028 4.555 4.527 0.000 0.000 0.299 33 F C 2.313 177.820 175.800 -0.487 0.000 1.097 33 F CA 1.172 58.978 58.000 -0.323 0.000 1.264 33 F CB -0.230 38.414 39.000 -0.594 0.000 1.001 33 F HN 0.109 nan 8.300 nan 0.000 0.479 34 L N 0.928 121.889 121.223 -0.437 0.000 2.083 34 L HA -0.222 4.118 4.340 0.000 0.000 0.209 34 L C 2.055 178.645 176.870 -0.466 0.000 1.083 34 L CA 1.671 56.201 54.840 -0.518 0.000 0.752 34 L CB -1.154 40.756 42.059 -0.248 0.000 0.899 34 L HN 0.068 nan 8.230 nan 0.000 0.433 35 N N -1.026 117.482 118.700 -0.320 0.000 2.036 35 N HA -0.181 4.559 4.740 0.000 0.000 0.195 35 N C 0.945 176.230 175.510 -0.375 0.000 1.037 35 N CA 1.023 53.886 53.050 -0.312 0.000 0.855 35 N CB -0.648 37.672 38.487 -0.278 0.000 1.033 35 N HN 0.455 nan 8.380 nan 0.000 0.423 39 T N 1.275 115.787 114.554 -0.069 0.000 2.720 39 T HA -0.109 4.241 4.350 0.000 0.000 0.268 39 T C 1.862 176.627 174.700 0.108 0.000 1.037 39 T CA 1.692 63.789 62.100 -0.004 0.000 1.144 39 T CB -0.153 68.657 68.868 -0.097 0.000 0.864 39 T HN 0.140 nan 8.240 nan 0.000 0.444 40 L N -0.049 121.241 121.223 0.111 0.000 2.017 40 L HA -0.059 4.281 4.340 0.000 0.000 0.208 40 L C 2.276 179.420 176.870 0.457 0.000 1.073 40 L CA 1.483 56.506 54.840 0.306 0.000 0.745 40 L CB -0.654 41.547 42.059 0.237 0.000 0.894 40 L HN 0.223 nan 8.230 nan 0.000 0.432 41 F N 1.436 121.547 119.950 0.268 0.000 2.120 41 F HA -0.327 4.200 4.527 0.000 0.000 0.300 41 F C 2.745 178.695 175.800 0.250 0.000 1.095 41 F CA 2.266 60.466 58.000 0.333 0.000 1.249 41 F CB -0.467 38.746 39.000 0.356 0.000 0.995 41 F HN 0.207 nan 8.300 nan 0.000 0.480 42 T N -1.511 113.185 114.554 0.237 0.000 2.708 42 T HA -0.281 4.069 4.350 0.000 0.000 0.266 42 T C 1.904 176.605 174.700 0.002 0.000 1.037 42 T CA 1.452 63.598 62.100 0.077 0.000 1.146 42 T CB -1.458 67.507 68.868 0.163 0.000 0.865 42 T HN 0.365 nan 8.240 nan 0.000 0.435 43 F N 2.225 122.129 119.950 -0.077 0.000 2.102 43 F HA -0.085 4.442 4.527 0.000 0.000 0.298 43 F C 2.593 178.234 175.800 -0.264 0.000 1.105 43 F CA 1.550 59.439 58.000 -0.184 0.000 1.239 43 F CB -0.454 38.398 39.000 -0.247 0.000 0.991 43 F HN 0.252 nan 8.300 nan 0.000 0.474 44 H N -1.213 117.799 119.070 -0.096 0.000 2.482 44 H HA 0.032 4.588 4.556 0.000 0.000 0.286 44 H C 2.449 177.623 175.328 -0.258 0.000 1.017 44 H CA 1.308 57.242 56.048 -0.190 0.000 1.322 44 H CB -0.293 29.487 29.762 0.029 0.000 1.426 44 H HN 0.364 nan 8.280 nan 0.000 0.546 45 S N -0.717 114.824 115.700 -0.264 0.000 2.478 45 S HA 0.107 4.577 4.470 0.000 0.000 0.222 45 S C 1.900 176.329 174.600 -0.285 0.000 1.008 45 S CA 0.703 58.683 58.200 -0.367 0.000 0.928 45 S CB 0.233 62.974 63.200 -0.764 0.000 0.781 45 S HN 0.523 nan 8.310 nan 0.000 0.518 46 G N 0.948 109.585 108.800 -0.272 0.000 2.162 46 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 46 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 46 G C -0.105 174.722 174.900 -0.122 0.000 0.976 46 G CA 0.454 45.440 45.100 -0.190 0.000 0.655 46 G HN 0.566 nan 8.290 nan 0.000 0.533 47 L N 1.600 122.733 121.223 -0.149 0.000 2.289 47 L HA 0.537 4.877 4.340 0.000 0.000 0.285 47 L C 0.524 177.417 176.870 0.038 0.000 1.049 47 L CA -0.705 54.113 54.840 -0.037 0.000 0.804 47 L CB 1.751 43.807 42.059 -0.004 0.000 1.195 47 L HN 0.107 nan 8.230 nan 0.000 0.428 48 S N 4.299 120.045 115.700 0.076 0.000 2.523 48 S HA 0.515 4.985 4.470 0.000 0.000 0.275 48 S C -0.263 174.424 174.600 0.146 0.000 1.281 48 S CA -0.484 57.776 58.200 0.100 0.000 1.050 48 S CB 0.853 64.100 63.200 0.078 0.000 0.937 48 S HN 0.371 nan 8.310 nan 0.000 0.492 49 L N 3.825 125.144 121.223 0.160 0.000 2.362 49 L HA 0.486 4.826 4.340 0.000 0.000 0.275 49 L C -0.541 176.400 176.870 0.118 0.000 0.998 49 L CA -0.526 54.413 54.840 0.166 0.000 0.820 49 L CB 1.370 43.556 42.059 0.212 0.000 1.270 49 L HN 0.598 nan 8.230 nan 0.000 0.415 50 N N 5.635 124.400 118.700 0.109 0.000 2.354 50 N HA 0.580 5.320 4.740 0.000 0.000 0.287 50 N C -1.228 174.334 175.510 0.087 0.000 1.016 50 N CA -0.366 52.749 53.050 0.108 0.000 0.871 50 N CB 2.752 41.311 38.487 0.119 0.000 1.299 50 N HN 0.400 nan 8.380 nan 0.000 0.482 51 I N 1.243 121.849 120.570 0.058 0.000 2.499 51 I HA 0.226 4.396 4.170 0.000 0.000 0.288 51 I C -0.497 175.643 176.117 0.038 0.000 1.048 51 I CA -0.539 60.781 61.300 0.033 0.000 1.062 51 I CB 2.340 40.336 38.000 -0.007 0.000 1.238 51 I HN 0.151 nan 8.210 nan 0.000 0.426 52 E N 5.262 125.498 120.200 0.060 0.000 2.182 52 E HA 0.637 4.988 4.350 0.000 0.000 0.258 52 E C -1.207 175.418 176.600 0.042 0.000 0.879 52 E CA -0.516 55.924 56.400 0.068 0.000 0.754 52 E CB 2.314 32.067 29.700 0.088 0.000 1.162 52 E HN 0.672 nan 8.360 nan 0.000 0.419 53 A N 3.735 126.573 122.820 0.030 0.000 2.330 53 A HA 0.634 4.954 4.320 0.000 0.000 0.313 53 A C -0.599 177.002 177.584 0.028 0.000 1.124 53 A CA -0.617 51.437 52.037 0.027 0.000 0.774 53 A CB 1.140 20.153 19.000 0.022 0.000 1.198 53 A HN 0.469 nan 8.150 nan 0.000 0.465 54 Q N 0.333 120.150 119.800 0.028 0.000 2.323 54 Q HA 0.720 5.060 4.340 0.000 0.000 0.271 54 Q C -0.052 175.962 176.000 0.023 0.000 1.048 54 Q CA 0.304 56.123 55.803 0.025 0.000 0.792 54 Q CB 2.524 31.277 28.738 0.024 0.000 1.280 54 Q HN 1.326 nan 8.270 nan 0.000 0.441 62 H N 0.028 118.993 119.070 -0.176 0.000 2.326 62 H HA 0.017 4.573 4.556 0.000 0.000 0.301 62 H C 1.842 177.067 175.328 -0.171 0.000 1.081 62 H CA 2.238 58.149 56.048 -0.229 0.000 1.334 62 H CB 0.218 29.763 29.762 -0.362 0.000 1.385 62 H HN 0.206 nan 8.280 nan 0.000 0.504 63 H N -1.172 118.022 119.070 0.206 0.000 2.326 63 H HA -0.104 4.452 4.556 0.000 0.000 0.301 63 H C 2.492 177.865 175.328 0.076 0.000 1.081 63 H CA 1.258 57.389 56.048 0.137 0.000 1.334 63 H CB 0.050 29.858 29.762 0.077 0.000 1.385 63 H HN 0.133 nan 8.280 nan 0.000 0.504 64 V N 0.436 120.453 119.914 0.171 0.000 2.255 64 V HA -0.310 3.810 4.120 0.000 0.000 0.247 64 V C 2.299 178.449 176.094 0.093 0.000 1.051 64 V CA 2.423 64.789 62.300 0.110 0.000 1.018 64 V CB -0.651 31.226 31.823 0.090 0.000 0.641 64 V HN 0.554 nan 8.190 nan 0.000 0.445 65 T N -0.785 113.816 114.554 0.078 0.000 2.708 65 T HA -0.255 4.095 4.350 0.000 0.000 0.266 65 T C 1.887 176.651 174.700 0.106 0.000 1.037 65 T CA 1.896 64.056 62.100 0.099 0.000 1.146 65 T CB -0.237 68.673 68.868 0.070 0.000 0.865 65 T HN 0.637 nan 8.240 nan 0.000 0.435 66 E N 0.554 120.757 120.200 0.006 0.000 2.072 66 E HA -0.180 4.170 4.350 0.000 0.000 0.191 66 E C 1.735 178.340 176.600 0.008 0.000 0.985 66 E CA 1.109 57.494 56.400 -0.024 0.000 0.801 66 E CB -0.001 29.686 29.700 -0.023 0.000 0.750 66 E HN 0.328 nan 8.360 nan 0.000 0.452 67 D N 0.514 120.946 120.400 0.054 0.000 2.097 67 D HA -0.159 4.481 4.640 0.000 0.000 0.195 67 D C 2.052 178.367 176.300 0.026 0.000 0.989 67 D CA 1.001 55.025 54.000 0.041 0.000 0.827 67 D CB -0.193 40.642 40.800 0.060 0.000 0.966 67 D HN 0.304 nan 8.370 nan 0.000 0.456 68 I N 0.927 121.532 120.570 0.058 0.000 2.179 68 I HA -0.189 3.981 4.170 0.000 0.000 0.242 68 I C 2.585 178.724 176.117 0.037 0.000 1.088 68 I CA 1.430 62.775 61.300 0.075 0.000 1.357 68 I CB -0.528 37.544 38.000 0.120 0.000 1.051 68 I HN 0.020 nan 8.210 nan 0.000 0.409 69 G N 1.092 109.884 108.800 -0.014 0.000 2.440 69 G HA2 -0.217 3.744 3.960 0.000 0.000 0.218 69 G HA3 -0.217 3.744 3.960 0.000 0.000 0.218 69 G C 1.702 176.412 174.900 -0.315 0.000 1.154 69 G CA 0.722 45.557 45.100 -0.441 0.000 0.767 69 G HN 0.325 nan 8.290 nan 0.000 0.552 70 I N 0.228 120.693 120.570 -0.174 0.000 2.179 70 I HA -0.168 4.002 4.170 0.000 0.000 0.242 70 I C 2.771 178.836 176.117 -0.086 0.000 1.088 70 I CA 0.605 61.833 61.300 -0.120 0.000 1.357 70 I CB -0.243 37.717 38.000 -0.066 0.000 1.051 70 I HN 0.044 nan 8.210 nan 0.000 0.409 71 V N 0.997 120.877 119.914 -0.056 0.000 2.307 71 V HA -0.258 3.862 4.120 0.000 0.000 0.245 71 V C 2.321 178.396 176.094 -0.032 0.000 1.045 71 V CA 1.752 64.037 62.300 -0.026 0.000 1.024 71 V CB -0.381 31.442 31.823 0.001 0.000 0.651 71 V HN 0.310 nan 8.190 nan 0.000 0.449 72 I N 0.861 121.399 120.570 -0.054 0.000 2.151 72 I HA -0.256 3.914 4.170 0.000 0.000 0.243 72 I C 2.588 178.663 176.117 -0.070 0.000 1.080 72 I CA 1.948 63.212 61.300 -0.061 0.000 1.339 72 I CB -0.947 36.983 38.000 -0.117 0.000 1.039 72 I HN 0.433 nan 8.210 nan 0.000 0.409 73 G N -0.301 108.428 108.800 -0.118 0.000 2.418 73 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 73 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 73 G C 1.561 176.425 174.900 -0.059 0.000 1.158 73 G CA 0.482 45.528 45.100 -0.091 0.000 0.771 73 G HN 0.413 nan 8.290 nan 0.000 0.545 74 Q N -0.331 119.437 119.800 -0.053 0.000 2.084 74 Q HA 0.055 4.395 4.340 0.000 0.000 0.202 74 Q C 2.682 178.659 176.000 -0.039 0.000 0.978 74 Q CA 0.889 56.670 55.803 -0.037 0.000 0.844 74 Q CB -0.241 28.484 28.738 -0.022 0.000 0.898 74 Q HN 0.439 nan 8.270 nan 0.000 0.426 75 L N 0.256 121.463 121.223 -0.026 0.000 2.083 75 L HA -0.200 4.140 4.340 0.000 0.000 0.209 75 L C 2.288 179.077 176.870 -0.134 0.000 1.083 75 L CA 0.849 55.671 54.840 -0.030 0.000 0.752 75 L CB -0.404 41.680 42.059 0.042 0.000 0.899 75 L HN 0.276 nan 8.230 nan 0.000 0.433 76 L N -0.648 120.523 121.223 -0.087 0.000 2.079 76 L HA -0.249 4.091 4.340 0.000 0.000 0.210 76 L C 2.561 179.330 176.870 -0.170 0.000 1.081 76 L CA 0.864 55.638 54.840 -0.110 0.000 0.752 76 L CB -0.396 41.653 42.059 -0.018 0.000 0.896 76 L HN 0.272 nan 8.230 nan 0.000 0.433 77 L N -0.138 121.010 121.223 -0.125 0.000 2.093 77 L HA -0.070 4.270 4.340 0.000 0.000 0.208 77 L C 1.486 178.266 176.870 -0.150 0.000 1.085 77 L CA 1.262 56.034 54.840 -0.114 0.000 0.755 77 L CB -0.340 41.681 42.059 -0.062 0.000 0.904 77 L HN 0.181 nan 8.230 nan 0.000 0.435 81 K N 1.364 121.729 120.400 -0.058 0.000 2.147 81 K HA -0.146 4.174 4.320 0.000 0.000 0.205 81 K C 1.074 177.699 176.600 0.041 0.000 1.049 81 K CA 1.800 58.093 56.287 0.010 0.000 0.936 81 K CB -0.013 32.487 32.500 0.000 0.000 0.722 81 K HN 0.259 nan 8.250 nan 0.000 0.446 82 D N 0.836 121.260 120.400 0.040 0.000 2.224 82 D HA -0.041 4.599 4.640 0.000 0.000 0.205 82 D C 0.063 176.417 176.300 0.089 0.000 0.965 82 D CA 0.965 55.018 54.000 0.089 0.000 0.852 82 D CB 0.127 41.032 40.800 0.176 0.000 0.947 82 D HN 0.033 nan 8.370 nan 0.000 0.494 83 K N 0.853 121.313 120.400 0.101 0.000 2.322 83 K HA 0.099 4.419 4.320 0.000 0.000 0.283 83 K C 1.146 177.862 176.600 0.194 0.000 1.042 83 K CA -0.103 56.289 56.287 0.176 0.000 0.958 83 K CB 1.882 34.517 32.500 0.226 0.000 0.984 83 K HN -0.183 nan 8.250 nan 0.000 0.473 84 K N 1.643 122.074 120.400 0.051 0.000 2.108 84 K HA 0.015 4.335 4.320 0.000 0.000 0.204 84 K C -0.229 176.146 176.600 -0.376 0.000 1.036 84 K CA 0.821 56.982 56.287 -0.211 0.000 0.965 84 K CB 0.276 32.550 32.500 -0.376 0.000 0.804 84 K HN 0.596 nan 8.250 nan 0.000 0.454 85 H N -0.184 118.862 119.070 -0.041 0.000 2.638 85 H HA 0.243 4.799 4.556 0.000 0.000 0.317 85 H C -1.236 174.069 175.328 -0.038 0.000 1.006 85 H CA -0.968 54.992 56.048 -0.148 0.000 1.222 85 H CB 0.703 30.425 29.762 -0.066 0.000 1.419 85 H HN 0.051 nan 8.280 nan 0.000 0.489 86 F N -0.673 119.326 119.950 0.082 0.000 2.613 86 F HA 0.399 4.926 4.527 0.000 0.000 0.314 86 F C 0.207 176.012 175.800 0.007 0.000 1.075 86 F CA -1.304 56.712 58.000 0.027 0.000 0.945 86 F CB 0.113 39.106 39.000 -0.013 0.000 1.310 86 F HN 0.145 nan 8.300 nan 0.000 0.467 87 V N 0.712 120.775 119.914 0.249 0.000 2.392 87 V HA -0.231 3.889 4.120 0.000 0.000 0.249 87 V C 2.286 178.464 176.094 0.139 0.000 1.059 87 V CA 2.768 65.163 62.300 0.158 0.000 1.051 87 V CB -1.029 30.870 31.823 0.126 0.000 0.658 87 V HN 1.021 nan 8.190 nan 0.000 0.455 88 R N -1.823 118.810 120.500 0.221 0.000 2.902 88 R HA -0.253 4.087 4.340 0.000 0.000 0.237 88 R C -0.243 175.876 176.300 -0.302 0.000 0.777 88 R CA 1.602 57.703 56.100 0.001 0.000 1.747 88 R CB -1.150 28.946 30.300 -0.340 0.000 1.248 88 R HN 0.533 nan 8.270 nan 0.000 0.577 89 Y N -0.054 120.302 120.300 0.094 0.000 2.341 89 Y HA 0.652 5.203 4.550 0.000 0.000 0.337 89 Y C 0.779 176.692 175.900 0.023 0.000 1.014 89 Y CA -0.034 58.093 58.100 0.045 0.000 1.111 89 Y CB 2.249 40.727 38.460 0.030 0.000 1.194 89 Y HN 0.284 nan 8.280 nan 0.000 0.462 90 G N 1.383 110.262 108.800 0.131 0.000 2.701 90 G HA2 0.636 4.596 3.960 0.000 0.000 0.300 90 G HA3 0.636 4.596 3.960 0.000 0.000 0.300 90 G C -1.124 173.800 174.900 0.041 0.000 1.410 90 G CA -0.584 44.551 45.100 0.060 0.000 1.014 90 G HN 0.484 nan 8.290 nan 0.000 0.509 94 I N 5.460 126.109 120.570 0.131 0.000 2.478 94 I HA 0.398 4.568 4.170 0.000 0.000 0.287 94 I C -2.601 173.565 176.117 0.081 0.000 1.042 94 I CA -2.101 59.249 61.300 0.083 0.000 1.067 94 I CB 2.132 40.152 38.000 0.032 0.000 1.233 94 I HN 0.286 nan 8.210 nan 0.000 0.431 98 E N 1.481 121.733 120.200 0.086 0.000 2.204 98 E HA -0.060 4.290 4.350 0.000 0.000 0.195 98 E C 0.204 176.855 176.600 0.084 0.000 0.990 98 E CA 1.152 57.605 56.400 0.088 0.000 0.821 98 E CB -0.721 29.044 29.700 0.107 0.000 0.750 98 E HN 0.223 nan 8.360 nan 0.000 0.477 99 T N 1.785 116.399 114.554 0.101 0.000 2.897 99 T HA 0.421 4.771 4.350 0.000 0.000 0.294 99 T C -0.459 174.283 174.700 0.070 0.000 1.004 99 T CA -0.379 61.778 62.100 0.095 0.000 1.106 99 T CB 0.817 69.767 68.868 0.136 0.000 0.949 99 T HN 0.158 nan 8.240 nan 0.000 0.520 100 L N 2.990 124.255 121.223 0.070 0.000 2.438 100 L HA 0.786 5.126 4.340 0.000 0.000 0.270 100 L C -0.873 176.032 176.870 0.059 0.000 0.972 100 L CA -0.488 54.402 54.840 0.084 0.000 0.831 100 L CB 1.229 43.355 42.059 0.112 0.000 1.273 100 L HN 0.732 nan 8.230 nan 0.000 0.405 101 A N 5.058 127.900 122.820 0.036 0.000 2.380 101 A HA 0.904 5.224 4.320 0.000 0.000 0.315 101 A C -1.028 176.462 177.584 -0.157 0.000 1.101 101 A CA -0.762 51.244 52.037 -0.052 0.000 0.771 101 A CB 1.415 20.381 19.000 -0.057 0.000 1.287 101 A HN 0.749 nan 8.150 nan 0.000 0.436 102 R N 1.365 121.686 120.500 -0.298 0.000 2.534 102 R HA 0.664 5.004 4.340 0.000 0.000 0.301 102 R C -2.034 174.087 176.300 -0.299 0.000 0.961 102 R CA -0.313 55.465 56.100 -0.536 0.000 0.871 102 R CB 1.734 31.499 30.300 -0.893 0.000 1.170 102 R HN 0.504 nan 8.270 nan 0.000 0.446 103 V N 4.544 124.323 119.914 -0.225 0.000 2.588 103 V HA 0.449 4.569 4.120 0.000 0.000 0.304 103 V C -0.644 175.412 176.094 -0.063 0.000 1.042 103 V CA -0.822 61.419 62.300 -0.098 0.000 0.877 103 V CB 2.025 33.839 31.823 -0.016 0.000 0.996 103 V HN 0.511 nan 8.190 nan 0.000 0.425 104 V N 5.145 125.061 119.914 0.004 0.000 2.409 104 V HA 0.589 4.709 4.120 0.000 0.000 0.291 104 V C -0.323 175.823 176.094 0.087 0.000 1.020 104 V CA -0.590 61.725 62.300 0.026 0.000 0.848 104 V CB 1.900 33.725 31.823 0.003 0.000 0.990 104 V HN 0.715 nan 8.190 nan 0.000 0.430 105 V N 3.385 123.335 119.914 0.059 0.000 2.604 105 V HA 0.778 4.899 4.120 0.000 0.000 0.305 105 V C -1.300 174.836 176.094 0.071 0.000 1.043 105 V CA -0.319 62.024 62.300 0.071 0.000 0.888 105 V CB 2.074 33.895 31.823 -0.003 0.000 0.995 105 V HN 0.902 nan 8.190 nan 0.000 0.429 106 D N 5.065 125.514 120.400 0.082 0.000 2.481 106 D HA 0.384 5.024 4.640 0.000 0.000 0.246 106 D C -0.126 176.167 176.300 -0.011 0.000 1.109 106 D CA -0.438 53.576 54.000 0.023 0.000 0.845 106 D CB 1.457 42.324 40.800 0.112 0.000 1.160 106 D HN 0.641 nan 8.370 nan 0.000 0.534 107 I N 3.801 124.328 120.570 -0.072 0.000 2.352 107 I HA 0.012 4.182 4.170 0.000 0.000 0.303 107 I C 1.322 177.454 176.117 0.025 0.000 1.194 107 I CA 0.041 61.324 61.300 -0.029 0.000 1.518 107 I CB -0.038 37.902 38.000 -0.101 0.000 1.489 107 I HN 0.336 nan 8.210 nan 0.000 0.702 108 S N 2.357 118.075 115.700 0.031 0.000 2.506 108 S HA 0.195 4.665 4.470 0.000 0.000 0.219 108 S C 1.605 176.237 174.600 0.055 0.000 1.031 108 S CA 0.359 58.583 58.200 0.041 0.000 0.911 108 S CB 0.800 64.035 63.200 0.058 0.000 0.812 108 S HN 0.784 nan 8.310 nan 0.000 0.497 109 G N 1.664 110.497 108.800 0.055 0.000 2.179 109 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 109 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 109 G C 0.093 175.026 174.900 0.055 0.000 0.977 109 G CA 0.049 45.178 45.100 0.049 0.000 0.641 109 G HN 0.563 nan 8.290 nan 0.000 0.533 110 R N 1.086 121.629 120.500 0.070 0.000 2.233 110 R HA 0.386 4.727 4.340 0.000 0.000 0.334 110 R C -2.748 173.627 176.300 0.125 0.000 1.037 110 R CA -1.798 54.355 56.100 0.089 0.000 0.920 110 R CB 1.212 31.564 30.300 0.087 0.000 1.137 110 R HN 0.093 nan 8.270 nan 0.000 0.492 111 P HA -0.026 nan 4.420 nan 0.000 0.269 111 P C -1.462 175.935 177.300 0.161 0.000 1.252 111 P CA 0.283 63.443 63.100 0.101 0.000 0.780 111 P CB 0.134 31.862 31.700 0.047 0.000 0.829 112 Y N 4.098 124.422 120.300 0.039 0.000 2.390 112 Y HA 0.490 5.040 4.550 0.000 0.000 0.324 112 Y C -1.840 174.079 175.900 0.030 0.000 1.151 112 Y CA -1.239 56.882 58.100 0.035 0.000 1.053 112 Y CB 1.484 39.979 38.460 0.057 0.000 1.277 112 Y HN 0.155 nan 8.280 nan 0.000 0.432 113 L N 5.332 126.393 121.223 -0.270 0.000 2.349 113 L HA 0.657 4.997 4.340 0.000 0.000 0.278 113 L C -1.035 175.709 176.870 -0.211 0.000 0.996 113 L CA -0.129 54.644 54.840 -0.112 0.000 0.825 113 L CB 1.884 43.888 42.059 -0.091 0.000 1.243 113 L HN 0.530 nan 8.230 nan 0.000 0.412 114 S N 5.316 120.931 115.700 -0.142 0.000 2.461 114 S HA 0.493 4.963 4.470 0.000 0.000 0.322 114 S C -1.034 173.514 174.600 -0.087 0.000 1.063 114 S CA -0.397 57.682 58.200 -0.201 0.000 1.120 114 S CB -0.100 62.720 63.200 -0.632 0.000 0.968 114 S HN 0.464 nan 8.310 nan 0.000 0.467 115 F N 6.018 125.882 119.950 -0.143 0.000 2.375 115 F HA 0.543 5.070 4.527 0.000 0.000 0.361 115 F C -0.215 175.542 175.800 -0.072 0.000 1.117 115 F CA -0.623 57.310 58.000 -0.111 0.000 1.037 115 F CB 0.850 39.792 39.000 -0.095 0.000 1.192 115 F HN 0.525 nan 8.300 nan 0.000 0.452 116 N N 6.110 124.562 118.700 -0.412 0.000 2.804 116 N HA 0.524 5.264 4.740 0.000 0.000 0.251 116 N C -1.501 173.807 175.510 -0.337 0.000 1.250 116 N CA -0.283 52.629 53.050 -0.230 0.000 0.820 116 N CB 1.651 40.060 38.487 -0.129 0.000 1.156 116 N HN 0.586 nan 8.380 nan 0.000 0.512 117 A N 0.663 123.296 122.820 -0.313 0.000 2.541 117 A HA 0.394 4.714 4.320 0.000 0.000 0.285 117 A C -0.708 176.871 177.584 -0.009 0.000 1.058 117 A CA -0.549 51.344 52.037 -0.240 0.000 0.886 117 A CB 0.703 19.405 19.000 -0.496 0.000 1.411 117 A HN 0.155 nan 8.150 nan 0.000 0.403 118 S N 2.814 118.523 115.700 0.015 0.000 2.411 118 S HA 0.473 4.943 4.470 0.000 0.000 0.294 118 S C 0.224 174.861 174.600 0.061 0.000 1.115 118 S CA -0.304 57.930 58.200 0.057 0.000 1.071 118 S CB 0.002 63.225 63.200 0.038 0.000 0.967 118 S HN 0.583 nan 8.310 nan 0.000 0.488 119 L N 2.458 123.735 121.223 0.091 0.000 2.395 119 L HA 0.242 4.582 4.340 0.000 0.000 0.269 119 L C 1.436 178.341 176.870 0.058 0.000 1.133 119 L CA -0.405 54.487 54.840 0.088 0.000 0.812 119 L CB 0.799 42.931 42.059 0.122 0.000 1.125 119 L HN 0.567 nan 8.230 nan 0.000 0.452 120 S N 0.536 116.265 115.700 0.049 0.000 2.428 120 S HA 0.016 4.486 4.470 0.000 0.000 0.230 120 S C 0.475 175.087 174.600 0.020 0.000 1.014 120 S CA 1.036 59.255 58.200 0.032 0.000 0.957 120 S CB -0.022 63.195 63.200 0.028 0.000 0.784 120 S HN 0.434 nan 8.310 nan 0.000 0.499 121 K N 0.402 120.813 120.400 0.018 0.000 2.443 121 K HA 0.358 4.678 4.320 0.000 0.000 0.251 121 K C 0.229 176.827 176.600 -0.003 0.000 0.972 121 K CA -0.471 55.817 56.287 0.003 0.000 0.833 121 K CB 1.278 33.773 32.500 -0.007 0.000 1.317 121 K HN -0.033 nan 8.250 nan 0.000 0.441 122 E N 1.009 121.200 120.200 -0.014 0.000 2.216 122 E HA -0.037 4.313 4.350 0.000 0.000 0.192 122 E C -0.226 176.345 176.600 -0.048 0.000 0.988 122 E CA 1.071 57.455 56.400 -0.027 0.000 0.834 122 E CB 0.391 30.074 29.700 -0.028 0.000 0.772 122 E HN 0.231 nan 8.360 nan 0.000 0.479 123 K N 0.517 120.890 120.400 -0.046 0.000 2.435 123 K HA 0.364 4.684 4.320 0.000 0.000 0.251 123 K C -1.036 175.524 176.600 -0.068 0.000 0.954 123 K CA -0.669 55.581 56.287 -0.061 0.000 0.820 123 K CB 3.031 35.499 32.500 -0.052 0.000 1.292 123 K HN -0.166 nan 8.250 nan 0.000 0.436 124 V N -0.537 119.309 119.914 -0.114 0.000 2.378 124 V HA 0.720 4.840 4.120 0.000 0.000 0.288 124 V C 0.554 176.569 176.094 -0.132 0.000 1.016 124 V CA 0.057 62.252 62.300 -0.175 0.000 0.840 124 V CB 0.197 31.772 31.823 -0.414 0.000 0.994 124 V HN 1.059 nan 8.190 nan 0.000 0.431 125 G N 5.277 114.050 108.800 -0.046 0.000 2.596 125 G HA2 -0.359 3.601 3.960 0.000 0.000 0.304 125 G HA3 -0.359 3.601 3.960 0.000 0.000 0.304 125 G C 0.936 175.841 174.900 0.009 0.000 1.189 125 G CA 1.395 46.496 45.100 0.001 0.000 0.986 125 G HN 2.070 nan 8.290 nan 0.000 0.548 126 T N -2.067 112.513 114.554 0.044 0.000 3.086 126 T HA 0.498 4.848 4.350 0.000 0.000 0.250 126 T C 0.708 175.437 174.700 0.049 0.000 1.074 126 T CA 0.825 62.949 62.100 0.039 0.000 0.988 126 T CB 0.160 69.058 68.868 0.050 0.000 0.988 126 T HN 0.785 nan 8.240 nan 0.000 0.530 127 F N 3.568 123.449 119.950 -0.114 0.000 2.445 127 F HA 0.370 4.897 4.527 0.000 0.000 0.359 127 F C -0.478 175.233 175.800 -0.149 0.000 1.101 127 F CA -1.470 56.448 58.000 -0.136 0.000 1.177 127 F CB 0.368 39.222 39.000 -0.244 0.000 1.110 127 F HN -0.029 nan 8.300 nan 0.000 0.522 128 D N 4.087 124.109 120.400 -0.631 0.000 2.358 128 D HA 0.019 4.659 4.640 0.000 0.000 0.258 128 D C 1.467 177.456 176.300 -0.519 0.000 1.223 128 D CA 0.380 54.105 54.000 -0.459 0.000 0.886 128 D CB 1.342 41.927 40.800 -0.359 0.000 1.120 128 D HN 0.688 nan 8.370 nan 0.000 0.482 129 T N -0.246 114.196 114.554 -0.187 0.000 2.962 129 T HA -0.192 4.158 4.350 0.000 0.000 0.270 129 T C 1.380 176.075 174.700 -0.007 0.000 1.088 129 T CA 0.827 62.923 62.100 -0.008 0.000 1.127 129 T CB -0.175 68.719 68.868 0.043 0.000 0.883 129 T HN 0.577 nan 8.240 nan 0.000 0.493 130 E N 1.455 121.603 120.200 -0.086 0.000 2.333 130 E HA -0.083 4.267 4.350 0.000 0.000 0.198 130 E C 1.987 178.510 176.600 -0.127 0.000 1.007 130 E CA 0.685 57.037 56.400 -0.080 0.000 0.845 130 E CB -0.762 28.894 29.700 -0.074 0.000 0.766 130 E HN 0.503 nan 8.360 nan 0.000 0.507 131 L N 0.848 121.953 121.223 -0.196 0.000 2.275 131 L HA -0.111 4.229 4.340 0.000 0.000 0.215 131 L C 2.393 179.277 176.870 0.023 0.000 1.119 131 L CA 0.316 55.037 54.840 -0.199 0.000 0.790 131 L CB -0.234 41.580 42.059 -0.409 0.000 0.919 131 L HN 0.093 nan 8.230 nan 0.000 0.443 132 V N 0.180 120.199 119.914 0.174 0.000 2.255 132 V HA -0.337 3.783 4.120 0.000 0.000 0.247 132 V C 2.490 178.645 176.094 0.102 0.000 1.051 132 V CA 2.224 64.711 62.300 0.313 0.000 1.018 132 V CB -0.481 31.627 31.823 0.475 0.000 0.641 132 V HN 0.519 nan 8.190 nan 0.000 0.445 133 E N -0.208 119.823 120.200 -0.281 0.000 2.118 133 E HA -0.255 4.095 4.350 0.000 0.000 0.195 133 E C 2.203 178.569 176.600 -0.390 0.000 0.992 133 E CA 1.382 57.289 56.400 -0.822 0.000 0.804 133 E CB -0.008 29.035 29.700 -1.095 0.000 0.741 133 E HN 0.581 nan 8.360 nan 0.000 0.458 134 E N 0.125 120.170 120.200 -0.259 0.000 2.077 134 E HA -0.189 4.161 4.350 0.000 0.000 0.193 134 E C 1.821 178.304 176.600 -0.196 0.000 0.989 134 E CA 0.798 57.057 56.400 -0.234 0.000 0.800 134 E CB -0.529 28.974 29.700 -0.329 0.000 0.746 134 E HN 0.361 nan 8.360 nan 0.000 0.452 135 F N 0.771 120.550 119.950 -0.285 0.000 2.075 135 F HA -0.196 4.331 4.527 0.000 0.000 0.297 135 F C 2.050 177.572 175.800 -0.463 0.000 1.113 135 F CA 1.257 59.046 58.000 -0.352 0.000 1.218 135 F CB -0.367 38.413 39.000 -0.366 0.000 0.984 135 F HN -0.122 nan 8.300 nan 0.000 0.472 136 F N 0.645 120.429 119.950 -0.277 0.000 2.171 136 F HA -0.095 4.432 4.527 0.000 0.000 0.300 136 F C 2.663 178.217 175.800 -0.410 0.000 1.090 136 F CA 1.699 59.426 58.000 -0.454 0.000 1.293 136 F CB -0.943 37.863 39.000 -0.323 0.000 1.013 136 F HN -0.088 nan 8.300 nan 0.000 0.486 137 R N 0.574 120.962 120.500 -0.186 0.000 2.096 137 R HA -0.137 4.203 4.340 0.000 0.000 0.235 137 R C 2.249 178.424 176.300 -0.209 0.000 1.127 137 R CA 1.430 57.420 56.100 -0.184 0.000 0.968 137 R CB -0.473 29.714 30.300 -0.188 0.000 0.861 137 R HN 0.212 nan 8.270 nan 0.000 0.440 138 A N -0.004 122.644 122.820 -0.286 0.000 1.872 138 A HA -0.050 4.270 4.320 0.000 0.000 0.214 138 A C 2.254 179.650 177.584 -0.314 0.000 1.187 138 A CA 1.460 53.330 52.037 -0.277 0.000 0.614 138 A CB -0.558 18.266 19.000 -0.294 0.000 0.826 138 A HN 0.202 nan 8.150 nan 0.000 0.442 139 V N -0.368 119.248 119.914 -0.497 0.000 2.261 139 V HA -0.233 3.887 4.120 0.000 0.000 0.246 139 V C 2.580 178.573 176.094 -0.168 0.000 1.047 139 V CA 2.092 64.146 62.300 -0.411 0.000 1.015 139 V CB -0.889 30.560 31.823 -0.624 0.000 0.642 139 V HN 0.349 nan 8.190 nan 0.000 0.446 140 V N -0.171 119.669 119.914 -0.125 0.000 2.343 140 V HA -0.223 3.897 4.120 0.000 0.000 0.247 140 V C 2.298 178.390 176.094 -0.003 0.000 1.051 140 V CA 1.739 64.047 62.300 0.014 0.000 1.036 140 V CB -0.484 31.363 31.823 0.041 0.000 0.654 140 V HN 0.381 nan 8.190 nan 0.000 0.451 141 I N 0.455 120.993 120.570 -0.053 0.000 2.252 141 I HA -0.144 4.026 4.170 0.000 0.000 0.245 141 I C 2.211 178.307 176.117 -0.035 0.000 1.102 141 I CA 1.484 62.759 61.300 -0.042 0.000 1.385 141 I CB -1.402 36.557 38.000 -0.068 0.000 1.064 141 I HN 0.413 nan 8.210 nan 0.000 0.414 142 N N 1.068 119.732 118.700 -0.061 0.000 2.354 142 N HA -0.022 4.719 4.740 0.000 0.000 0.179 142 N C 1.693 177.180 175.510 -0.039 0.000 1.021 142 N CA 1.134 54.153 53.050 -0.053 0.000 0.887 142 N CB 0.188 38.632 38.487 -0.073 0.000 0.974 142 N HN 0.282 nan 8.380 nan 0.000 0.437 143 A N 0.924 123.725 122.820 -0.032 0.000 2.238 143 A HA 0.057 4.377 4.320 0.000 0.000 0.208 143 A C 0.536 178.118 177.584 -0.003 0.000 1.177 143 A CA -0.030 51.997 52.037 -0.017 0.000 0.804 143 A CB -0.134 18.872 19.000 0.011 0.000 0.823 143 A HN 0.255 nan 8.150 nan 0.000 0.482 144 R N -1.400 119.106 120.500 0.010 0.000 3.336 144 R HA -0.155 4.185 4.340 0.000 0.000 0.260 144 R C -1.024 175.304 176.300 0.048 0.000 1.032 144 R CA 0.625 56.742 56.100 0.028 0.000 0.693 144 R CB -2.441 27.871 30.300 0.020 0.000 1.134 144 R HN 0.507 nan 8.270 nan 0.000 0.433 145 L N -0.285 120.981 121.223 0.072 0.000 2.360 145 L HA 0.430 4.770 4.340 0.000 0.000 0.271 145 L C 1.114 178.072 176.870 0.146 0.000 1.057 145 L CA -0.646 54.254 54.840 0.101 0.000 0.803 145 L CB 1.746 43.889 42.059 0.139 0.000 1.207 145 L HN 0.063 nan 8.230 nan 0.000 0.445 146 T N -0.003 114.647 114.554 0.161 0.000 2.749 146 T HA 0.481 4.831 4.350 0.000 0.000 0.287 146 T C -0.384 174.473 174.700 0.261 0.000 0.970 146 T CA -0.265 61.976 62.100 0.234 0.000 0.980 146 T CB 0.515 69.518 68.868 0.224 0.000 0.924 146 T HN 0.609 nan 8.240 nan 0.000 0.456 147 T N 4.998 119.736 114.554 0.307 0.000 2.879 147 T HA 0.406 4.756 4.350 0.000 0.000 0.290 147 T C -1.277 173.598 174.700 0.292 0.000 0.993 147 T CA -0.568 61.711 62.100 0.298 0.000 0.975 147 T CB 0.852 69.904 68.868 0.306 0.000 0.981 147 T HN 0.688 nan 8.240 nan 0.000 0.439 148 H N 1.917 121.045 119.070 0.096 0.000 2.511 148 H HA 0.564 5.120 4.556 0.000 0.000 0.328 148 H C -0.380 174.923 175.328 -0.042 0.000 1.044 148 H CA -0.593 55.480 56.048 0.042 0.000 1.212 148 H CB 0.666 30.444 29.762 0.026 0.000 1.428 148 H HN 0.454 nan 8.280 nan 0.000 0.483 149 I N 3.446 123.975 120.570 -0.067 0.000 2.362 149 I HA 0.217 4.387 4.170 0.000 0.000 0.289 149 I C -0.518 175.422 176.117 -0.296 0.000 0.994 149 I CA -0.355 60.807 61.300 -0.231 0.000 1.158 149 I CB 1.165 38.918 38.000 -0.412 0.000 1.315 149 I HN 0.486 nan 8.210 nan 0.000 0.451 150 D N 7.473 127.730 120.400 -0.239 0.000 2.593 150 D HA 0.317 4.957 4.640 0.000 0.000 0.251 150 D C -0.704 175.484 176.300 -0.187 0.000 1.140 150 D CA -0.314 53.567 54.000 -0.197 0.000 0.855 150 D CB 3.047 43.777 40.800 -0.117 0.000 1.267 150 D HN 0.322 nan 8.370 nan 0.000 0.532 151 L N 4.342 125.458 121.223 -0.178 0.000 2.268 151 L HA 0.295 4.635 4.340 0.000 0.000 0.289 151 L C 1.495 178.335 176.870 -0.050 0.000 1.064 151 L CA -0.306 54.471 54.840 -0.106 0.000 0.824 151 L CB 0.729 42.728 42.059 -0.099 0.000 1.202 151 L HN 0.429 nan 8.230 nan 0.000 0.433 152 I N 3.796 124.357 120.570 -0.015 0.000 2.286 152 I HA -0.140 4.030 4.170 0.000 0.000 0.245 152 I C 0.963 177.096 176.117 0.027 0.000 1.104 152 I CA 0.959 62.272 61.300 0.022 0.000 1.397 152 I CB -0.060 37.985 38.000 0.074 0.000 1.072 152 I HN 0.636 nan 8.210 nan 0.000 0.417 153 R N -0.150 120.370 120.500 0.034 0.000 2.680 153 R HA 0.690 5.030 4.340 0.000 0.000 0.269 153 R C -0.713 175.614 176.300 0.045 0.000 1.026 153 R CA -0.753 55.369 56.100 0.037 0.000 0.889 153 R CB 1.425 31.750 30.300 0.041 0.000 1.241 153 R HN -0.038 nan 8.270 nan 0.000 0.463 154 G N -1.133 107.697 108.800 0.049 0.000 3.085 154 G HA2 0.678 4.638 3.960 0.000 0.000 0.264 154 G HA3 0.678 4.638 3.960 0.000 0.000 0.264 154 G C -0.086 174.855 174.900 0.068 0.000 1.206 154 G CA -0.287 44.852 45.100 0.066 0.000 0.809 154 G HN 0.990 nan 8.290 nan 0.000 0.592 155 G N -0.796 108.046 108.800 0.069 0.000 4.373 155 G HA2 -0.030 3.930 3.960 0.000 0.000 0.195 155 G HA3 -0.030 3.930 3.960 0.000 0.000 0.195 155 G C -0.069 174.852 174.900 0.035 0.000 1.377 155 G CA 0.407 45.539 45.100 0.054 0.000 0.858 155 G HN 0.818 nan 8.290 nan 0.000 0.307 156 N N 1.220 119.943 118.700 0.038 0.000 2.408 156 N HA 0.394 5.134 4.740 0.000 0.000 0.280 156 N C 1.042 176.558 175.510 0.010 0.000 1.002 156 N CA 0.418 53.434 53.050 -0.057 0.000 0.907 156 N CB 1.805 40.104 38.487 -0.314 0.000 1.161 156 N HN 0.095 nan 8.380 nan 0.000 0.488 157 T N 1.950 116.514 114.554 0.017 0.000 2.821 157 T HA -0.138 4.212 4.350 0.000 0.000 0.267 157 T C 1.465 176.238 174.700 0.122 0.000 1.046 157 T CA 1.248 63.387 62.100 0.064 0.000 1.139 157 T CB -0.389 68.496 68.868 0.029 0.000 0.871 157 T HN 0.691 nan 8.240 nan 0.000 0.454 158 H N 0.427 119.506 119.070 0.014 0.000 2.352 158 H HA -0.092 4.464 4.556 0.000 0.000 0.299 158 H C 2.215 177.686 175.328 0.239 0.000 1.097 158 H CA 1.811 57.932 56.048 0.122 0.000 1.311 158 H CB -0.106 29.691 29.762 0.058 0.000 1.377 158 H HN 0.593 nan 8.280 nan 0.000 0.504 159 H N -0.411 118.840 119.070 0.302 0.000 2.353 159 H HA -0.106 4.450 4.556 0.000 0.000 0.300 159 H C 2.183 177.615 175.328 0.173 0.000 1.090 159 H CA 1.003 57.180 56.048 0.215 0.000 1.327 159 H CB 0.180 30.023 29.762 0.135 0.000 1.383 159 H HN 0.549 nan 8.280 nan 0.000 0.508 160 E N 0.729 121.095 120.200 0.277 0.000 2.058 160 E HA -0.161 4.189 4.350 0.000 0.000 0.194 160 E C 2.177 178.905 176.600 0.213 0.000 0.997 160 E CA 1.223 57.738 56.400 0.191 0.000 0.801 160 E CB 0.016 29.802 29.700 0.143 0.000 0.746 160 E HN 0.464 nan 8.360 nan 0.000 0.450 161 I N 0.802 121.534 120.570 0.270 0.000 2.252 161 I HA -0.242 3.928 4.170 0.000 0.000 0.245 161 I C 2.615 178.993 176.117 0.435 0.000 1.102 161 I CA 1.104 62.635 61.300 0.384 0.000 1.385 161 I CB -0.193 38.080 38.000 0.454 0.000 1.064 161 I HN 0.123 nan 8.210 nan 0.000 0.414 162 E N 1.339 121.727 120.200 0.313 0.000 2.051 162 E HA -0.249 4.101 4.350 0.000 0.000 0.192 162 E C 2.294 179.039 176.600 0.242 0.000 0.991 162 E CA 1.403 57.959 56.400 0.260 0.000 0.799 162 E CB -0.060 29.789 29.700 0.248 0.000 0.748 162 E HN 0.462 nan 8.360 nan 0.000 0.449 163 A N 0.871 123.806 122.820 0.192 0.000 1.908 163 A HA -0.199 4.121 4.320 0.000 0.000 0.218 163 A C 2.170 179.815 177.584 0.102 0.000 1.181 163 A CA 1.564 53.671 52.037 0.117 0.000 0.627 163 A CB -0.685 18.370 19.000 0.091 0.000 0.818 163 A HN 0.355 nan 8.150 nan 0.000 0.445 164 I N -2.111 118.527 120.570 0.114 0.000 2.179 164 I HA -0.235 3.935 4.170 0.000 0.000 0.242 164 I C 2.294 178.452 176.117 0.068 0.000 1.088 164 I CA 1.341 62.639 61.300 -0.002 0.000 1.357 164 I CB -0.368 37.579 38.000 -0.087 0.000 1.051 164 I HN 0.312 nan 8.210 nan 0.000 0.409 165 F N 1.323 121.419 119.950 0.243 0.000 2.095 165 F HA -0.229 4.298 4.527 0.000 0.000 0.298 165 F C 2.520 178.491 175.800 0.286 0.000 1.104 165 F CA 1.657 59.891 58.000 0.390 0.000 1.232 165 F CB -0.418 38.754 39.000 0.288 0.000 0.987 165 F HN -0.114 nan 8.300 nan 0.000 0.475 166 K N -0.120 120.440 120.400 0.267 0.000 2.032 166 K HA -0.179 4.141 4.320 0.000 0.000 0.209 166 K C 2.315 178.918 176.600 0.004 0.000 1.048 166 K CA 1.370 57.624 56.287 -0.055 0.000 0.927 166 K CB -0.585 31.773 32.500 -0.236 0.000 0.712 166 K HN 0.249 nan 8.250 nan 0.000 0.441 167 A N 1.080 123.930 122.820 0.050 0.000 1.898 167 A HA -0.169 4.151 4.320 0.000 0.000 0.216 167 A C 2.023 179.650 177.584 0.072 0.000 1.181 167 A CA 1.184 53.238 52.037 0.028 0.000 0.620 167 A CB -0.697 18.292 19.000 -0.019 0.000 0.819 167 A HN 0.365 nan 8.150 nan 0.000 0.442 168 F N 1.475 121.423 119.950 -0.002 0.000 2.102 168 F HA -0.158 4.369 4.527 0.000 0.000 0.298 168 F C 2.511 178.408 175.800 0.162 0.000 1.105 168 F CA 1.935 59.963 58.000 0.047 0.000 1.239 168 F CB -0.363 38.658 39.000 0.036 0.000 0.991 168 F HN 0.197 nan 8.300 nan 0.000 0.474 169 S N 0.654 116.515 115.700 0.268 0.000 2.368 169 S HA -0.163 4.307 4.470 0.000 0.000 0.225 169 S C 2.030 176.584 174.600 -0.076 0.000 1.030 169 S CA 1.305 59.580 58.200 0.125 0.000 0.999 169 S CB -0.363 63.004 63.200 0.279 0.000 0.844 169 S HN 0.401 nan 8.310 nan 0.000 0.459 170 R N 1.082 121.574 120.500 -0.013 0.000 2.075 170 R HA 0.062 4.402 4.340 0.000 0.000 0.232 170 R C 2.660 178.910 176.300 -0.084 0.000 1.126 170 R CA 1.157 57.239 56.100 -0.031 0.000 0.963 170 R CB -0.564 29.747 30.300 0.019 0.000 0.858 170 R HN 0.411 nan 8.270 nan 0.000 0.435 171 A N 1.455 124.210 122.820 -0.108 0.000 1.908 171 A HA -0.177 4.143 4.320 0.000 0.000 0.218 171 A C 2.114 179.580 177.584 -0.196 0.000 1.181 171 A CA 1.139 53.101 52.037 -0.125 0.000 0.627 171 A CB -0.487 18.442 19.000 -0.119 0.000 0.818 171 A HN 0.233 nan 8.150 nan 0.000 0.445 172 L N 0.075 121.089 121.223 -0.349 0.000 2.017 172 L HA -0.028 4.313 4.340 0.000 0.000 0.208 172 L C 2.457 179.201 176.870 -0.209 0.000 1.073 172 L CA 2.420 57.051 54.840 -0.348 0.000 0.745 172 L CB -1.112 40.651 42.059 -0.493 0.000 0.894 172 L HN 0.308 nan 8.230 nan 0.000 0.432 173 G N -0.195 108.491 108.800 -0.191 0.000 2.469 173 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 173 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 173 G C 1.633 176.475 174.900 -0.097 0.000 1.150 173 G CA 1.390 46.402 45.100 -0.147 0.000 0.763 173 G HN 0.497 nan 8.290 nan 0.000 0.561 174 I N 1.332 121.855 120.570 -0.077 0.000 2.179 174 I HA -0.181 3.989 4.170 0.000 0.000 0.242 174 I C 3.282 179.391 176.117 -0.014 0.000 1.088 174 I CA 1.115 62.396 61.300 -0.032 0.000 1.357 174 I CB -0.223 37.769 38.000 -0.012 0.000 1.051 174 I HN 0.245 nan 8.210 nan 0.000 0.409 175 A N 0.442 123.238 122.820 -0.040 0.000 1.972 175 A HA -0.105 4.215 4.320 0.000 0.000 0.219 175 A C 2.223 179.787 177.584 -0.033 0.000 1.169 175 A CA 1.272 53.296 52.037 -0.022 0.000 0.635 175 A CB -0.722 18.234 19.000 -0.074 0.000 0.810 175 A HN 0.421 nan 8.150 nan 0.000 0.446 176 L N -0.076 121.082 121.223 -0.107 0.000 2.478 176 L HA -0.007 4.333 4.340 0.000 0.000 0.223 176 L C 0.486 177.346 176.870 -0.016 0.000 1.140 176 L CA -0.023 54.723 54.840 -0.156 0.000 0.842 176 L CB -0.473 41.483 42.059 -0.172 0.000 0.953 176 L HN 0.153 nan 8.230 nan 0.000 0.452 177 T N 1.543 116.113 114.554 0.027 0.000 2.908 177 T HA 0.195 4.545 4.350 0.000 0.000 0.301 177 T C 0.573 175.343 174.700 0.117 0.000 1.019 177 T CA -0.275 61.856 62.100 0.051 0.000 1.152 177 T CB 0.795 69.683 68.868 0.034 0.000 0.966 177 T HN 0.287 nan 8.240 nan 0.000 0.540 178 A N 4.169 127.050 122.820 0.102 0.000 2.511 178 A HA 0.478 4.798 4.320 0.000 0.000 0.242 178 A C 1.062 178.705 177.584 0.099 0.000 1.069 178 A CA -0.395 51.719 52.037 0.128 0.000 0.763 178 A CB -0.039 19.020 19.000 0.098 0.000 1.001 178 A HN 0.910 nan 8.150 nan 0.000 0.498 179 T N 0.000 114.618 114.554 0.106 0.000 3.816 179 T HA 0.000 4.350 4.350 0.000 0.000 0.228 179 T CA 0.000 62.124 62.100 0.040 0.000 1.349 179 T CB 0.000 68.876 68.868 0.013 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658