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 1pin_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLPPGWEKRM SRSSGRVYYF NHITNASQWE RPSGXXXXXG KNGQGEPARV DATA SEQUENCE RCSHLLVKHS QSRRPSSWRQ EKITRTKEEA LELINGYIQK IKSGEEDFES DATA SEQUENCE LASQFSDCSS AKARGDLGAF SRGQMQKPFE DASFALRTGE MSGPVFTDSG DATA SEQUENCE IHIILRTE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.635 176.600 0.059 0.000 0.988 6 K CA 0.000 56.309 56.287 0.038 0.000 0.838 6 K CB 0.000 32.515 32.500 0.025 0.000 1.064 7 L N 0.088 121.334 121.223 0.037 0.000 0.685 7 L HA -0.119 4.222 4.340 0.002 0.000 0.366 7 L C -2.478 174.464 176.870 0.121 0.000 1.004 7 L CA -0.825 54.047 54.840 0.052 0.000 1.217 7 L CB -0.792 41.349 42.059 0.135 0.000 0.449 7 L HN 0.590 nan 8.230 nan 0.000 0.269 8 P HA 0.202 nan 4.420 nan 0.000 0.271 8 P C -2.388 175.110 177.300 0.330 0.000 1.244 8 P CA -0.894 62.346 63.100 0.234 0.000 0.793 8 P CB 0.063 31.919 31.700 0.259 0.000 0.984 9 P HA -0.067 nan 4.420 nan 0.000 0.257 9 P C 1.019 178.340 177.300 0.035 0.000 1.162 9 P CA 2.108 65.274 63.100 0.111 0.000 0.762 9 P CB -0.341 31.399 31.700 0.067 0.000 0.753 10 G N 1.296 110.116 108.800 0.034 0.000 2.234 10 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 10 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 10 G C -0.187 174.705 174.900 -0.013 0.000 0.987 10 G CA -0.467 44.612 45.100 -0.034 0.000 0.625 10 G HN 0.421 nan 8.290 nan 0.000 0.532 11 W N 1.184 122.531 121.300 0.080 0.000 2.272 11 W HA 0.652 5.313 4.660 0.002 0.000 0.318 11 W C 0.674 177.297 176.519 0.172 0.000 1.255 11 W CA -0.024 57.375 57.345 0.090 0.000 1.200 11 W CB 0.799 30.296 29.460 0.062 0.000 1.170 11 W HN 0.251 nan 8.180 nan 0.000 0.549 12 E N 2.548 123.049 120.200 0.503 0.000 2.352 12 E HA 0.150 4.501 4.350 0.002 0.000 0.280 12 E C -1.315 175.438 176.600 0.254 0.000 0.930 12 E CA -0.941 55.679 56.400 0.367 0.000 0.765 12 E CB 1.477 31.410 29.700 0.389 0.000 1.219 12 E HN 0.329 nan 8.360 nan 0.000 0.434 13 K N 3.389 123.849 120.400 0.099 0.000 2.339 13 K HA 0.210 4.531 4.320 0.002 0.000 0.286 13 K C -0.556 175.881 176.600 -0.272 0.000 1.050 13 K CA -0.159 55.967 56.287 -0.269 0.000 0.956 13 K CB 0.506 32.847 32.500 -0.265 0.000 0.990 13 K HN 0.369 nan 8.250 nan 0.000 0.475 14 R N 3.100 123.284 120.500 -0.525 0.000 2.905 14 R HA 0.488 4.829 4.340 0.002 0.000 0.260 14 R C -0.687 175.259 176.300 -0.589 0.000 1.086 14 R CA -0.982 54.779 56.100 -0.564 0.000 0.978 14 R CB 1.373 31.207 30.300 -0.777 0.000 1.215 14 R HN 0.707 nan 8.270 nan 0.000 0.480 15 M N -0.067 119.336 119.600 -0.328 0.000 2.446 15 M HA 0.357 4.838 4.480 0.002 0.000 0.294 15 M C -0.992 175.379 176.300 0.119 0.000 1.158 15 M CA -0.308 54.963 55.300 -0.049 0.000 0.899 15 M CB 2.408 34.998 32.600 -0.017 0.000 1.687 15 M HN 0.470 nan 8.290 nan 0.000 0.455 16 S N 3.126 119.000 115.700 0.290 0.000 2.562 16 S HA 0.308 4.779 4.470 0.002 0.000 0.281 16 S C -0.137 174.523 174.600 0.099 0.000 1.333 16 S CA -0.412 57.917 58.200 0.214 0.000 1.052 16 S CB 0.432 63.734 63.200 0.170 0.000 0.884 16 S HN 0.652 nan 8.310 nan 0.000 0.506 17 R N 1.529 122.063 120.500 0.057 0.000 2.537 17 R HA 0.100 4.441 4.340 0.002 0.000 0.280 17 R C 0.937 177.256 176.300 0.031 0.000 1.058 17 R CA 0.191 56.309 56.100 0.030 0.000 1.057 17 R CB 0.214 30.520 30.300 0.010 0.000 0.973 17 R HN 0.776 nan 8.270 nan 0.000 0.438 18 S N 0.074 115.789 115.700 0.025 0.000 3.561 18 S HA -0.188 4.283 4.470 0.002 0.000 0.318 18 S C -0.363 174.257 174.600 0.033 0.000 1.181 18 S CA 1.054 59.267 58.200 0.023 0.000 0.916 18 S CB -0.844 62.366 63.200 0.017 0.000 0.966 18 S HN 0.869 nan 8.310 nan 0.000 0.550 19 S N -1.538 114.189 115.700 0.046 0.000 2.671 19 S HA 0.758 5.229 4.470 0.002 0.000 0.277 19 S C 0.526 175.166 174.600 0.066 0.000 1.165 19 S CA -0.005 58.231 58.200 0.060 0.000 0.822 19 S CB 1.476 64.725 63.200 0.082 0.000 1.150 19 S HN 0.773 nan 8.310 nan 0.000 0.479 20 G N 0.030 108.873 108.800 0.071 0.000 3.277 20 G HA2 0.265 4.226 3.960 0.002 0.000 0.243 20 G HA3 0.265 4.226 3.960 0.002 0.000 0.243 20 G C -0.054 174.912 174.900 0.109 0.000 1.107 20 G CA -0.480 44.661 45.100 0.068 0.000 0.771 20 G HN 0.508 nan 8.290 nan 0.000 0.544 21 R N 0.705 121.308 120.500 0.172 0.000 2.343 21 R HA 0.399 4.740 4.340 0.002 0.000 0.326 21 R C -0.262 176.276 176.300 0.397 0.000 1.055 21 R CA -0.097 56.191 56.100 0.314 0.000 0.961 21 R CB 0.843 31.407 30.300 0.440 0.000 0.978 21 R HN -0.006 nan 8.270 nan 0.000 0.443 22 V N 6.057 126.187 119.914 0.360 0.000 2.481 22 V HA 0.487 4.608 4.120 0.002 0.000 0.286 22 V C -0.462 175.855 176.094 0.370 0.000 1.042 22 V CA -0.392 62.037 62.300 0.215 0.000 0.928 22 V CB 0.604 32.470 31.823 0.072 0.000 0.986 22 V HN 0.784 nan 8.190 nan 0.000 0.462 23 Y N 3.091 123.356 120.300 -0.059 0.000 2.840 23 Y HA 0.771 5.322 4.550 0.002 0.000 0.324 23 Y C -1.847 173.858 175.900 -0.325 0.000 1.378 23 Y CA -2.089 55.947 58.100 -0.106 0.000 1.077 23 Y CB 1.240 39.531 38.460 -0.282 0.000 1.361 23 Y HN 0.402 nan 8.280 nan 0.000 0.459 24 Y N 1.208 121.649 120.300 0.236 0.000 2.364 24 Y HA 0.592 5.143 4.550 0.002 0.000 0.340 24 Y C -1.114 175.114 175.900 0.548 0.000 0.975 24 Y CA -0.943 57.305 58.100 0.247 0.000 1.089 24 Y CB 1.941 40.476 38.460 0.125 0.000 1.192 24 Y HN 0.624 nan 8.280 nan 0.000 0.454 25 F N 3.690 123.863 119.950 0.372 0.000 2.551 25 F HA 0.472 5.000 4.527 0.002 0.000 0.316 25 F C -0.992 174.733 175.800 -0.125 0.000 1.089 25 F CA -0.904 57.187 58.000 0.151 0.000 0.915 25 F CB 1.362 40.317 39.000 -0.075 0.000 1.186 25 F HN 0.454 nan 8.300 nan 0.000 0.456 26 N N 4.328 122.235 118.700 -1.323 0.000 2.444 26 N HA 0.131 4.872 4.740 0.002 0.000 0.262 26 N C 0.575 175.287 175.510 -1.330 0.000 0.974 26 N CA -0.178 52.017 53.050 -1.424 0.000 0.933 26 N CB 0.550 37.917 38.487 -1.867 0.000 1.137 26 N HN 0.771 nan 8.380 nan 0.000 0.498 27 H N 3.411 122.127 119.070 -0.591 0.000 2.521 27 H HA 0.017 4.575 4.556 0.002 0.000 0.286 27 H C 1.323 176.522 175.328 -0.216 0.000 1.034 27 H CA 1.010 56.911 56.048 -0.246 0.000 1.278 27 H CB 0.993 30.757 29.762 0.003 0.000 1.386 27 H HN 0.587 nan 8.280 nan 0.000 0.567 28 I N 0.118 120.563 120.570 -0.207 0.000 2.731 28 I HA -0.109 4.062 4.170 0.002 0.000 0.260 28 I C 2.298 178.303 176.117 -0.186 0.000 1.138 28 I CA 1.297 62.511 61.300 -0.143 0.000 1.461 28 I CB 0.073 37.994 38.000 -0.131 0.000 1.128 28 I HN 0.153 nan 8.210 nan 0.000 0.438 29 T N -3.522 110.833 114.554 -0.331 0.000 3.022 29 T HA 0.190 4.541 4.350 0.002 0.000 0.250 29 T C 0.744 175.278 174.700 -0.276 0.000 1.060 29 T CA 0.145 62.075 62.100 -0.284 0.000 1.013 29 T CB -0.346 68.326 68.868 -0.327 0.000 0.982 29 T HN 0.378 nan 8.240 nan 0.000 0.508 30 N N 0.682 119.119 118.700 -0.437 0.000 2.800 30 N HA -0.152 4.589 4.740 0.002 0.000 0.250 30 N C 0.085 175.407 175.510 -0.314 0.000 1.078 30 N CA 0.032 52.861 53.050 -0.368 0.000 0.804 30 N CB -1.413 37.104 38.487 0.050 0.000 1.135 30 N HN 0.766 nan 8.380 nan 0.000 0.565 31 A N 0.356 122.910 122.820 -0.442 0.000 2.388 31 A HA 0.617 4.938 4.320 0.002 0.000 0.257 31 A C 0.310 177.859 177.584 -0.060 0.000 1.095 31 A CA 0.309 52.233 52.037 -0.189 0.000 0.791 31 A CB 0.747 19.661 19.000 -0.144 0.000 1.029 31 A HN 0.155 nan 8.150 nan 0.000 0.489 32 S N 0.853 116.639 115.700 0.143 0.000 2.521 32 S HA 0.655 5.126 4.470 0.002 0.000 0.295 32 S C -0.711 173.963 174.600 0.123 0.000 1.098 32 S CA -0.662 57.693 58.200 0.259 0.000 0.999 32 S CB 1.514 64.759 63.200 0.076 0.000 1.034 32 S HN 0.835 nan 8.310 nan 0.000 0.483 33 Q N 0.571 120.483 119.800 0.185 0.000 2.435 33 Q HA 0.367 4.708 4.340 0.002 0.000 0.282 33 Q C -0.802 175.249 176.000 0.086 0.000 1.020 33 Q CA -1.015 54.812 55.803 0.041 0.000 0.820 33 Q CB 0.603 29.432 28.738 0.152 0.000 1.436 33 Q HN 0.659 nan 8.270 nan 0.000 0.395 34 W N 0.656 122.099 121.300 0.240 0.000 2.518 34 W HA 0.069 4.730 4.660 0.002 0.000 0.273 34 W C 0.083 176.777 176.519 0.291 0.000 1.247 34 W CA 0.120 57.619 57.345 0.256 0.000 1.288 34 W CB 0.476 30.026 29.460 0.150 0.000 1.107 34 W HN 0.590 nan 8.180 nan 0.000 0.586 35 E N 0.877 121.286 120.200 0.347 0.000 2.338 35 E HA 0.102 4.453 4.350 0.002 0.000 0.272 35 E C 0.173 176.647 176.600 -0.209 0.000 1.029 35 E CA -0.376 56.091 56.400 0.112 0.000 0.872 35 E CB 0.429 30.141 29.700 0.020 0.000 1.015 35 E HN -0.102 nan 8.360 nan 0.000 0.417 36 R N 4.699 124.919 120.500 -0.466 0.000 2.522 36 R HA 0.020 4.361 4.340 0.002 0.000 0.284 36 R C -1.449 174.369 176.300 -0.803 0.000 1.032 36 R CA -1.047 54.348 56.100 -1.175 0.000 1.049 36 R CB 0.460 30.353 30.300 -0.678 0.000 0.956 36 R HN 0.419 nan 8.270 nan 0.000 0.422 37 P HA -0.012 nan 4.420 nan 0.000 0.247 37 P C -0.914 176.044 177.300 -0.570 0.000 1.225 37 P CA 0.524 63.062 63.100 -0.937 0.000 0.768 37 P CB 0.316 30.885 31.700 -1.885 0.000 1.020 38 S N -2.955 112.488 115.700 -0.429 0.000 2.636 38 S HA 0.633 5.104 4.470 0.002 0.000 0.266 38 S C -0.072 174.410 174.600 -0.197 0.000 1.147 38 S CA -0.673 57.375 58.200 -0.253 0.000 0.815 38 S CB 1.006 64.088 63.200 -0.196 0.000 1.119 38 S HN 0.112 nan 8.310 nan 0.000 0.470 46 K N 0.868 121.266 120.400 -0.003 0.000 2.159 46 K HA 0.637 4.958 4.320 0.002 0.000 0.266 46 K C -0.321 176.282 176.600 0.005 0.000 0.975 46 K CA -0.794 55.493 56.287 0.000 0.000 0.865 46 K CB 0.798 33.298 32.500 -0.000 0.000 1.087 46 K HN 0.677 nan 8.250 nan 0.000 0.446 47 N N 2.299 121.002 118.700 0.006 0.000 2.308 47 N HA 0.301 5.042 4.740 0.002 0.000 0.283 47 N C -0.165 175.350 175.510 0.009 0.000 1.105 47 N CA -0.420 52.636 53.050 0.009 0.000 0.840 47 N CB 1.900 40.391 38.487 0.008 0.000 1.633 47 N HN 0.709 nan 8.380 nan 0.000 0.476 48 G N 0.549 109.356 108.800 0.012 0.000 2.136 48 G HA2 -0.359 3.602 3.960 0.002 0.000 0.242 48 G HA3 -0.359 3.602 3.960 0.002 0.000 0.242 48 G C 0.593 175.500 174.900 0.011 0.000 0.989 48 G CA 0.694 45.800 45.100 0.011 0.000 0.682 48 G HN 0.699 nan 8.290 nan 0.000 0.522 49 Q N -0.185 119.624 119.800 0.014 0.000 2.167 49 Q HA 0.296 4.638 4.340 0.002 0.000 0.202 49 Q C 2.136 178.148 176.000 0.020 0.000 0.970 49 Q CA 1.837 57.649 55.803 0.016 0.000 0.855 49 Q CB -0.302 28.446 28.738 0.018 0.000 0.911 49 Q HN 1.923 nan 8.270 nan 0.000 0.438 50 G N 1.004 109.817 108.800 0.023 0.000 2.564 50 G HA2 -0.366 3.595 3.960 0.002 0.000 0.273 50 G HA3 -0.366 3.595 3.960 0.002 0.000 0.273 50 G C -0.534 174.388 174.900 0.037 0.000 1.242 50 G CA 0.269 45.384 45.100 0.025 0.000 0.951 50 G HN 0.601 nan 8.290 nan 0.000 0.564 51 E N 0.452 120.680 120.200 0.047 0.000 2.320 51 E HA 0.710 5.061 4.350 0.002 0.000 0.264 51 E C -2.515 174.146 176.600 0.102 0.000 0.923 51 E CA -1.817 54.634 56.400 0.084 0.000 0.796 51 E CB 2.101 31.871 29.700 0.117 0.000 1.262 51 E HN 0.571 nan 8.360 nan 0.000 0.428 52 P HA 0.063 nan 4.420 nan 0.000 0.272 52 P C -0.182 177.249 177.300 0.219 0.000 1.223 52 P CA -0.204 62.966 63.100 0.116 0.000 0.784 52 P CB 1.293 33.014 31.700 0.034 0.000 0.923 53 A N 2.384 125.286 122.820 0.136 0.000 2.072 53 A HA 0.041 4.362 4.320 0.002 0.000 0.216 53 A C 1.213 178.937 177.584 0.232 0.000 1.156 53 A CA 0.771 52.884 52.037 0.127 0.000 0.701 53 A CB -0.216 18.814 19.000 0.050 0.000 0.816 53 A HN 0.619 nan 8.150 nan 0.000 0.458 54 R N -0.944 119.667 120.500 0.186 0.000 2.626 54 R HA 0.511 4.852 4.340 0.002 0.000 0.274 54 R C -1.573 174.629 176.300 -0.164 0.000 1.031 54 R CA -0.204 55.944 56.100 0.080 0.000 0.898 54 R CB 2.193 32.504 30.300 0.019 0.000 1.222 54 R HN 0.282 nan 8.270 nan 0.000 0.455 55 V N -0.175 119.446 119.914 -0.488 0.000 3.130 55 V HA 0.728 4.849 4.120 0.002 0.000 0.310 55 V C -1.282 174.417 176.094 -0.660 0.000 1.158 55 V CA -1.106 60.812 62.300 -0.637 0.000 1.029 55 V CB 2.077 33.309 31.823 -0.985 0.000 1.057 55 V HN 0.856 nan 8.190 nan 0.000 0.436 56 R N 0.661 120.909 120.500 -0.421 0.000 2.513 56 R HA 0.811 5.152 4.340 0.002 0.000 0.301 56 R C -1.634 174.576 176.300 -0.151 0.000 0.968 56 R CA -0.146 55.817 56.100 -0.228 0.000 0.872 56 R CB 1.624 31.861 30.300 -0.105 0.000 1.177 56 R HN 1.025 nan 8.270 nan 0.000 0.444 57 C N 1.267 120.595 119.300 0.046 0.000 3.080 57 C HA 0.673 5.134 4.460 0.002 0.000 0.307 57 C C -0.464 174.631 174.990 0.175 0.000 1.311 57 C CA -0.531 58.538 59.018 0.086 0.000 1.533 57 C CB 2.490 30.334 27.740 0.173 0.000 1.970 57 C HN 0.844 nan 8.230 nan 0.000 0.467 58 S N 0.519 116.283 115.700 0.106 0.000 2.600 58 S HA 0.851 5.322 4.470 0.002 0.000 0.300 58 S C -1.066 173.785 174.600 0.418 0.000 1.087 58 S CA -0.407 57.933 58.200 0.234 0.000 0.965 58 S CB 1.386 64.657 63.200 0.118 0.000 1.089 58 S HN 0.957 nan 8.310 nan 0.000 0.496 59 H N 0.128 119.472 119.070 0.456 0.000 3.008 59 H HA 0.636 5.193 4.556 0.002 0.000 0.354 59 H C -1.956 173.652 175.328 0.466 0.000 1.252 59 H CA -1.197 55.200 56.048 0.580 0.000 1.117 59 H CB 0.653 30.779 29.762 0.607 0.000 1.857 59 H HN 0.575 nan 8.280 nan 0.000 0.547 60 L N 2.743 124.063 121.223 0.162 0.000 2.372 60 L HA 0.418 4.759 4.340 0.002 0.000 0.273 60 L C -1.571 175.221 176.870 -0.129 0.000 0.989 60 L CA -1.072 53.665 54.840 -0.172 0.000 0.841 60 L CB 1.197 43.059 42.059 -0.328 0.000 1.225 60 L HN 0.539 nan 8.230 nan 0.000 0.414 61 L N 6.017 127.077 121.223 -0.272 0.000 2.295 61 L HA 0.620 4.961 4.340 0.002 0.000 0.285 61 L C -1.127 175.645 176.870 -0.163 0.000 1.035 61 L CA -0.151 54.530 54.840 -0.264 0.000 0.806 61 L CB 1.841 43.715 42.059 -0.309 0.000 1.214 61 L HN 0.354 nan 8.230 nan 0.000 0.426 62 V N 5.727 125.556 119.914 -0.142 0.000 2.349 62 V HA 0.424 4.545 4.120 0.002 0.000 0.284 62 V C 0.159 176.189 176.094 -0.106 0.000 1.014 62 V CA -0.826 61.433 62.300 -0.068 0.000 0.826 62 V CB 1.138 32.969 31.823 0.014 0.000 1.009 62 V HN 0.760 nan 8.190 nan 0.000 0.431 63 K N 3.146 123.465 120.400 -0.133 0.000 2.117 63 K HA 0.618 4.940 4.320 0.002 0.000 0.240 63 K C -0.419 176.120 176.600 -0.102 0.000 1.031 63 K CA -0.504 55.660 56.287 -0.204 0.000 0.909 63 K CB 0.762 33.146 32.500 -0.193 0.000 1.097 63 K HN 0.964 nan 8.250 nan 0.000 0.492 64 H N -3.494 115.559 119.070 -0.027 0.000 2.966 64 H HA 0.161 4.718 4.556 0.002 0.000 0.330 64 H C 0.535 175.860 175.328 -0.006 0.000 1.292 64 H CA -0.618 55.422 56.048 -0.014 0.000 1.127 64 H CB 0.715 30.482 29.762 0.007 0.000 1.863 64 H HN 0.478 nan 8.280 nan 0.000 0.543 65 S N -0.814 115.007 115.700 0.201 0.000 2.420 65 S HA -0.227 4.244 4.470 0.002 0.000 0.237 65 S C 1.091 175.781 174.600 0.150 0.000 1.023 65 S CA 1.364 59.636 58.200 0.120 0.000 0.991 65 S CB -0.391 62.859 63.200 0.083 0.000 0.792 65 S HN 0.656 nan 8.310 nan 0.000 0.488 66 Q N 1.320 121.334 119.800 0.357 0.000 2.403 66 Q HA 0.325 4.666 4.340 0.002 0.000 0.203 66 Q C 0.106 176.186 176.000 0.133 0.000 0.932 66 Q CA 0.018 55.989 55.803 0.280 0.000 0.945 66 Q CB 0.083 29.015 28.738 0.324 0.000 1.045 66 Q HN 0.520 nan 8.270 nan 0.000 0.511 67 S N 1.225 116.864 115.700 -0.102 0.000 2.572 67 S HA 0.016 4.487 4.470 0.002 0.000 0.279 67 S C 1.489 176.058 174.600 -0.053 0.000 1.341 67 S CA -0.289 57.796 58.200 -0.191 0.000 1.043 67 S CB 0.857 63.889 63.200 -0.279 0.000 0.887 67 S HN 0.409 nan 8.310 nan 0.000 0.516 68 R N 2.391 122.875 120.500 -0.027 0.000 2.117 68 R HA -0.108 4.233 4.340 0.002 0.000 0.243 68 R C 0.953 177.246 176.300 -0.012 0.000 1.143 68 R CA 1.278 57.376 56.100 -0.003 0.000 0.968 68 R CB -0.115 30.189 30.300 0.006 0.000 0.863 68 R HN 0.473 nan 8.270 nan 0.000 0.444 69 R N 1.791 122.274 120.500 -0.028 0.000 2.487 69 R HA 0.251 4.592 4.340 0.002 0.000 0.288 69 R C -2.473 173.801 176.300 -0.044 0.000 1.394 69 R CA -1.926 54.159 56.100 -0.025 0.000 1.155 69 R CB 1.594 31.884 30.300 -0.017 0.000 1.156 69 R HN 0.044 nan 8.270 nan 0.000 0.553 70 P HA 0.084 nan 4.420 nan 0.000 0.230 70 P C -0.978 176.294 177.300 -0.046 0.000 1.791 70 P CA 0.208 63.277 63.100 -0.052 0.000 1.020 70 P CB 0.434 32.117 31.700 -0.029 0.000 1.977 71 S N 0.621 116.291 115.700 -0.051 0.000 2.547 71 S HA 0.698 5.170 4.470 0.002 0.000 0.270 71 S C -1.004 173.564 174.600 -0.053 0.000 1.150 71 S CA -0.224 57.948 58.200 -0.046 0.000 0.850 71 S CB 1.369 64.556 63.200 -0.022 0.000 1.118 71 S HN 0.370 nan 8.310 nan 0.000 0.461 72 S N 2.925 118.583 115.700 -0.070 0.000 2.661 72 S HA 0.458 4.929 4.470 0.002 0.000 0.268 72 S C 0.596 175.165 174.600 -0.052 0.000 1.162 72 S CA -0.445 57.710 58.200 -0.076 0.000 0.817 72 S CB 0.009 63.082 63.200 -0.212 0.000 1.141 72 S HN 1.302 nan 8.310 nan 0.000 0.477 73 W N 0.915 122.203 121.300 -0.020 0.000 2.525 73 W HA 0.100 4.761 4.660 0.001 0.000 0.259 73 W C 1.144 177.653 176.519 -0.016 0.000 1.253 73 W CA 0.615 57.949 57.345 -0.019 0.000 1.262 73 W CB -0.799 28.647 29.460 -0.025 0.000 1.122 73 W HN 0.632 nan 8.180 nan 0.000 0.607 74 R N 1.134 121.147 120.500 -0.812 0.000 2.127 74 R HA 0.001 4.343 4.340 0.002 0.000 0.217 74 R C 0.503 176.620 176.300 -0.304 0.000 1.074 74 R CA 1.168 56.812 56.100 -0.761 0.000 0.991 74 R CB -0.060 29.681 30.300 -0.932 0.000 0.895 74 R HN 0.397 nan 8.270 nan 0.000 0.450 75 Q N -0.927 118.744 119.800 -0.216 0.000 2.468 75 Q HA 0.084 4.425 4.340 0.002 0.000 0.263 75 Q C -0.344 175.611 176.000 -0.074 0.000 0.979 75 Q CA -0.432 55.303 55.803 -0.112 0.000 0.932 75 Q CB 1.256 29.930 28.738 -0.106 0.000 1.462 75 Q HN 0.040 nan 8.270 nan 0.000 0.403 76 E N 1.897 122.073 120.200 -0.039 0.000 2.118 76 E HA -0.164 4.187 4.350 0.002 0.000 0.195 76 E C -0.379 176.205 176.600 -0.027 0.000 0.992 76 E CA 1.261 57.648 56.400 -0.022 0.000 0.804 76 E CB 0.361 30.055 29.700 -0.010 0.000 0.741 76 E HN 0.364 nan 8.360 nan 0.000 0.458 77 K N 0.867 121.247 120.400 -0.032 0.000 2.578 77 K HA 0.314 4.635 4.320 0.002 0.000 0.250 77 K C -1.261 175.318 176.600 -0.036 0.000 0.955 77 K CA -0.527 55.743 56.287 -0.028 0.000 0.825 77 K CB 1.385 33.875 32.500 -0.017 0.000 1.151 77 K HN 0.038 nan 8.250 nan 0.000 0.432 78 I N 4.303 124.849 120.570 -0.040 0.000 2.352 78 I HA 0.120 4.291 4.170 0.002 0.000 0.290 78 I C 1.241 177.350 176.117 -0.013 0.000 1.036 78 I CA 0.029 61.305 61.300 -0.040 0.000 1.336 78 I CB 0.988 38.955 38.000 -0.055 0.000 1.407 78 I HN 0.822 nan 8.210 nan 0.000 0.497 79 T N 3.146 117.695 114.554 -0.009 0.000 3.010 79 T HA 0.096 4.447 4.350 0.002 0.000 0.257 79 T C 0.883 175.592 174.700 0.014 0.000 1.020 79 T CA -0.507 61.596 62.100 0.004 0.000 0.938 79 T CB 0.122 68.987 68.868 -0.004 0.000 1.049 79 T HN 0.655 nan 8.240 nan 0.000 0.522 80 R N 2.235 122.743 120.500 0.014 0.000 2.679 80 R HA 0.356 4.697 4.340 0.002 0.000 0.268 80 R C 0.270 176.599 176.300 0.049 0.000 1.044 80 R CA -0.040 56.071 56.100 0.018 0.000 1.105 80 R CB -0.314 29.991 30.300 0.008 0.000 0.989 80 R HN 0.263 nan 8.270 nan 0.000 0.447 81 T N -0.853 113.713 114.554 0.019 0.000 2.816 81 T HA 0.143 4.494 4.350 0.002 0.000 0.282 81 T C 1.005 175.681 174.700 -0.040 0.000 0.993 81 T CA -0.815 61.283 62.100 -0.002 0.000 0.994 81 T CB 1.184 70.037 68.868 -0.025 0.000 1.025 81 T HN 0.663 nan 8.240 nan 0.000 0.529 82 K N 0.209 120.493 120.400 -0.193 0.000 2.097 82 K HA -0.147 4.174 4.320 0.002 0.000 0.206 82 K C 2.155 178.700 176.600 -0.092 0.000 1.049 82 K CA 1.741 57.804 56.287 -0.373 0.000 0.933 82 K CB -0.177 32.064 32.500 -0.433 0.000 0.717 82 K HN 0.668 nan 8.250 nan 0.000 0.442 83 E N 0.603 120.769 120.200 -0.058 0.000 2.051 83 E HA -0.166 4.185 4.350 0.002 0.000 0.192 83 E C 1.793 178.381 176.600 -0.020 0.000 0.991 83 E CA 1.337 57.726 56.400 -0.019 0.000 0.799 83 E CB -0.028 29.656 29.700 -0.026 0.000 0.748 83 E HN 0.347 nan 8.360 nan 0.000 0.449 84 E N 0.473 120.656 120.200 -0.028 0.000 2.106 84 E HA -0.120 4.231 4.350 0.002 0.000 0.192 84 E C 2.059 178.631 176.600 -0.047 0.000 0.984 84 E CA 0.839 57.215 56.400 -0.040 0.000 0.806 84 E CB -0.154 29.525 29.700 -0.036 0.000 0.750 84 E HN 0.277 nan 8.360 nan 0.000 0.458 85 A N 1.361 124.174 122.820 -0.012 0.000 1.902 85 A HA -0.168 4.153 4.320 0.002 0.000 0.217 85 A C 2.170 179.733 177.584 -0.035 0.000 1.181 85 A CA 1.037 53.075 52.037 0.002 0.000 0.623 85 A CB -0.495 18.569 19.000 0.108 0.000 0.818 85 A HN 0.226 nan 8.150 nan 0.000 0.443 86 L N 0.755 121.973 121.223 -0.008 0.000 2.093 86 L HA -0.166 4.175 4.340 0.002 0.000 0.208 86 L C 2.435 179.276 176.870 -0.049 0.000 1.085 86 L CA 2.665 57.503 54.840 -0.003 0.000 0.755 86 L CB -0.705 41.419 42.059 0.109 0.000 0.904 86 L HN 0.688 nan 8.230 nan 0.000 0.435 87 E N -0.357 119.803 120.200 -0.066 0.000 2.058 87 E HA -0.260 4.091 4.350 0.002 0.000 0.194 87 E C 2.127 178.609 176.600 -0.197 0.000 0.997 87 E CA 1.915 58.252 56.400 -0.105 0.000 0.801 87 E CB -0.640 29.003 29.700 -0.095 0.000 0.746 87 E HN 0.586 nan 8.360 nan 0.000 0.450 88 L N 0.555 121.625 121.223 -0.254 0.000 2.017 88 L HA -0.178 4.163 4.340 0.002 0.000 0.208 88 L C 2.836 179.333 176.870 -0.622 0.000 1.073 88 L CA 0.766 55.303 54.840 -0.504 0.000 0.745 88 L CB -0.417 41.399 42.059 -0.405 0.000 0.894 88 L HN 0.250 nan 8.230 nan 0.000 0.432 89 I N 0.283 120.698 120.570 -0.258 0.000 2.163 89 I HA -0.300 3.871 4.170 0.002 0.000 0.243 89 I C 2.262 178.332 176.117 -0.078 0.000 1.085 89 I CA 1.558 62.812 61.300 -0.076 0.000 1.347 89 I CB -1.147 36.831 38.000 -0.036 0.000 1.044 89 I HN 0.399 nan 8.210 nan 0.000 0.408 90 N N 1.099 119.739 118.700 -0.100 0.000 2.166 90 N HA -0.119 4.622 4.740 0.002 0.000 0.186 90 N C 1.936 177.391 175.510 -0.090 0.000 1.019 90 N CA 1.514 54.527 53.050 -0.062 0.000 0.856 90 N CB -0.590 37.866 38.487 -0.052 0.000 0.993 90 N HN 0.429 nan 8.380 nan 0.000 0.426 91 G N -0.195 108.480 108.800 -0.208 0.000 2.402 91 G HA2 -0.222 3.740 3.960 0.002 0.000 0.216 91 G HA3 -0.222 3.740 3.960 0.002 0.000 0.216 91 G C 1.151 175.974 174.900 -0.128 0.000 1.162 91 G CA 0.457 45.426 45.100 -0.219 0.000 0.777 91 G HN 0.252 nan 8.290 nan 0.000 0.539 92 Y N 0.666 120.926 120.300 -0.066 0.000 2.200 92 Y HA 0.070 4.621 4.550 0.001 0.000 0.290 92 Y C 2.740 178.636 175.900 -0.007 0.000 1.137 92 Y CA -0.043 58.026 58.100 -0.051 0.000 1.163 92 Y CB -0.640 37.775 38.460 -0.075 0.000 0.988 92 Y HN 0.129 nan 8.280 nan 0.000 0.518 93 I N -0.016 120.646 120.570 0.153 0.000 2.226 93 I HA -0.326 3.845 4.170 0.002 0.000 0.245 93 I C 2.719 178.894 176.117 0.098 0.000 1.100 93 I CA 1.688 63.063 61.300 0.125 0.000 1.374 93 I CB -0.444 37.611 38.000 0.090 0.000 1.057 93 I HN 0.278 nan 8.210 nan 0.000 0.413 94 Q N 2.004 121.842 119.800 0.064 0.000 2.061 94 Q HA -0.298 4.043 4.340 0.002 0.000 0.204 94 Q C 2.131 178.175 176.000 0.073 0.000 0.984 94 Q CA 2.072 57.908 55.803 0.054 0.000 0.846 94 Q CB -0.199 28.552 28.738 0.022 0.000 0.902 94 Q HN 0.434 nan 8.270 nan 0.000 0.421 95 K N -0.010 120.440 120.400 0.084 0.000 2.097 95 K HA -0.084 4.237 4.320 0.002 0.000 0.206 95 K C 2.262 178.924 176.600 0.103 0.000 1.049 95 K CA 1.272 57.616 56.287 0.094 0.000 0.933 95 K CB -0.135 32.437 32.500 0.120 0.000 0.717 95 K HN 0.279 nan 8.250 nan 0.000 0.442 96 I N 0.931 121.573 120.570 0.120 0.000 2.202 96 I HA -0.255 3.916 4.170 0.002 0.000 0.242 96 I C 2.071 178.259 176.117 0.117 0.000 1.091 96 I CA 1.301 62.679 61.300 0.129 0.000 1.368 96 I CB -0.114 37.990 38.000 0.174 0.000 1.058 96 I HN 0.101 nan 8.210 nan 0.000 0.410 97 K N 0.542 121.009 120.400 0.112 0.000 2.283 97 K HA -0.116 4.205 4.320 0.002 0.000 0.202 97 K C 2.201 178.859 176.600 0.097 0.000 1.048 97 K CA 1.600 57.950 56.287 0.105 0.000 0.948 97 K CB -0.149 32.413 32.500 0.102 0.000 0.742 97 K HN 0.411 nan 8.250 nan 0.000 0.458 98 S N -0.646 115.107 115.700 0.089 0.000 2.461 98 S HA 0.017 4.489 4.470 0.002 0.000 0.228 98 S C 1.600 176.243 174.600 0.071 0.000 1.005 98 S CA 0.783 59.030 58.200 0.078 0.000 0.942 98 S CB 0.084 63.326 63.200 0.069 0.000 0.776 98 S HN 0.428 nan 8.310 nan 0.000 0.514 99 G N 0.966 109.811 108.800 0.075 0.000 2.175 99 G HA2 -0.307 3.654 3.960 0.002 0.000 0.244 99 G HA3 -0.307 3.654 3.960 0.002 0.000 0.244 99 G C 0.560 175.498 174.900 0.062 0.000 0.982 99 G CA 0.492 45.632 45.100 0.067 0.000 0.641 99 G HN 0.561 nan 8.290 nan 0.000 0.527 100 E N -0.136 120.103 120.200 0.064 0.000 2.152 100 E HA 0.023 4.374 4.350 0.002 0.000 0.192 100 E C 0.555 177.193 176.600 0.065 0.000 0.983 100 E CA 0.906 57.341 56.400 0.060 0.000 0.818 100 E CB 0.069 29.805 29.700 0.059 0.000 0.758 100 E HN 0.523 nan 8.360 nan 0.000 0.467 101 E N 1.116 121.361 120.200 0.075 0.000 2.340 101 E HA 0.091 4.442 4.350 0.002 0.000 0.273 101 E C -1.345 175.303 176.600 0.080 0.000 0.891 101 E CA -0.565 55.880 56.400 0.075 0.000 0.757 101 E CB 1.707 31.462 29.700 0.092 0.000 1.231 101 E HN 0.236 nan 8.360 nan 0.000 0.439 102 D N 1.151 121.594 120.400 0.072 0.000 2.277 102 D HA 0.101 4.742 4.640 0.002 0.000 0.250 102 D C 0.864 177.230 176.300 0.110 0.000 1.032 102 D CA -0.544 53.517 54.000 0.101 0.000 0.947 102 D CB 1.263 42.117 40.800 0.089 0.000 1.159 102 D HN 0.287 nan 8.370 nan 0.000 0.460 103 F N 1.066 121.035 119.950 0.032 0.000 2.065 103 F HA -0.229 4.300 4.527 0.002 0.000 0.298 103 F C 2.092 177.898 175.800 0.009 0.000 1.112 103 F CA 1.917 59.933 58.000 0.028 0.000 1.212 103 F CB 0.025 39.047 39.000 0.037 0.000 0.975 103 F HN 0.357 nan 8.300 nan 0.000 0.476 104 E N -0.013 120.343 120.200 0.260 0.000 2.085 104 E HA -0.209 4.142 4.350 0.002 0.000 0.194 104 E C 2.482 179.082 176.600 -0.001 0.000 0.994 104 E CA 1.716 58.203 56.400 0.146 0.000 0.801 104 E CB -0.708 29.065 29.700 0.122 0.000 0.743 104 E HN 0.492 nan 8.360 nan 0.000 0.453 105 S N 0.227 115.915 115.700 -0.020 0.000 2.368 105 S HA -0.091 4.380 4.470 0.002 0.000 0.224 105 S C 2.042 176.549 174.600 -0.155 0.000 1.029 105 S CA 0.732 58.888 58.200 -0.073 0.000 0.988 105 S CB -0.471 62.705 63.200 -0.039 0.000 0.838 105 S HN 0.197 nan 8.310 nan 0.000 0.462 106 L N 1.308 122.434 121.223 -0.161 0.000 2.046 106 L HA -0.024 4.317 4.340 0.002 0.000 0.208 106 L C 3.249 179.922 176.870 -0.329 0.000 1.077 106 L CA 1.228 55.935 54.840 -0.221 0.000 0.747 106 L CB -0.880 41.037 42.059 -0.236 0.000 0.896 106 L HN 0.503 nan 8.230 nan 0.000 0.432 107 A N -0.610 122.001 122.820 -0.347 0.000 1.898 107 A HA -0.179 4.142 4.320 0.002 0.000 0.216 107 A C 2.491 179.994 177.584 -0.136 0.000 1.181 107 A CA 1.964 53.841 52.037 -0.268 0.000 0.620 107 A CB -0.580 18.306 19.000 -0.190 0.000 0.819 107 A HN 0.371 nan 8.150 nan 0.000 0.442 108 S N -0.185 115.434 115.700 -0.136 0.000 2.383 108 S HA -0.214 4.257 4.470 0.002 0.000 0.229 108 S C 2.071 176.598 174.600 -0.121 0.000 1.030 108 S CA 1.765 59.891 58.200 -0.123 0.000 1.002 108 S CB -0.269 62.855 63.200 -0.128 0.000 0.829 108 S HN 0.748 nan 8.310 nan 0.000 0.467 109 Q N -0.864 118.750 119.800 -0.310 0.000 2.165 109 Q HA 0.152 4.493 4.340 0.002 0.000 0.197 109 Q C 0.887 176.546 176.000 -0.569 0.000 0.952 109 Q CA 0.907 56.375 55.803 -0.558 0.000 0.848 109 Q CB 0.026 28.027 28.738 -1.228 0.000 0.931 109 Q HN 0.554 nan 8.270 nan 0.000 0.470 110 F N -0.495 119.409 119.950 -0.077 0.000 2.682 110 F HA 0.275 4.803 4.527 0.001 0.000 0.308 110 F C 0.701 176.404 175.800 -0.161 0.000 1.093 110 F CA -0.510 57.390 58.000 -0.167 0.000 1.244 110 F CB 0.567 39.354 39.000 -0.355 0.000 1.052 110 F HN -0.223 nan 8.300 nan 0.000 0.573 111 S N 0.961 116.689 115.700 0.047 0.000 2.531 111 S HA 0.035 4.506 4.470 0.002 0.000 0.279 111 S C 1.017 175.659 174.600 0.070 0.000 1.305 111 S CA -0.377 57.829 58.200 0.010 0.000 1.058 111 S CB 0.335 63.514 63.200 -0.035 0.000 0.899 111 S HN 0.159 nan 8.310 nan 0.000 0.493 112 D N 2.686 123.042 120.400 -0.073 0.000 2.349 112 D HA 0.048 4.689 4.640 0.002 0.000 0.224 112 D C 0.474 176.790 176.300 0.026 0.000 1.029 112 D CA 0.231 54.133 54.000 -0.163 0.000 0.879 112 D CB -0.067 40.628 40.800 -0.176 0.000 0.906 112 D HN 0.441 nan 8.370 nan 0.000 0.528 113 C N 1.202 120.581 119.300 0.131 0.000 2.365 113 C HA 0.216 4.677 4.460 0.002 0.000 0.351 113 C C 2.325 177.495 174.990 0.299 0.000 1.240 113 C CA -0.323 58.803 59.018 0.180 0.000 2.062 113 C CB 0.698 28.514 27.740 0.126 0.000 2.387 113 C HN 0.311 nan 8.230 nan 0.000 0.537 114 S N 2.803 118.634 115.700 0.218 0.000 2.440 114 S HA -0.170 4.301 4.470 0.002 0.000 0.238 114 S C 1.630 176.221 174.600 -0.015 0.000 1.010 114 S CA 1.545 59.794 58.200 0.081 0.000 0.972 114 S CB -0.716 62.514 63.200 0.050 0.000 0.774 114 S HN 1.200 nan 8.310 nan 0.000 0.501 115 S N 2.120 117.864 115.700 0.073 0.000 2.537 115 S HA 0.127 4.599 4.470 0.002 0.000 0.240 115 S C 1.869 176.480 174.600 0.019 0.000 0.981 115 S CA 0.574 58.816 58.200 0.070 0.000 0.948 115 S CB -0.747 62.568 63.200 0.193 0.000 0.759 115 S HN 0.758 nan 8.310 nan 0.000 0.531 116 A N 3.504 126.316 122.820 -0.013 0.000 1.978 116 A HA -0.189 4.132 4.320 0.002 0.000 0.220 116 A C 2.261 179.726 177.584 -0.199 0.000 1.170 116 A CA 1.696 53.693 52.037 -0.067 0.000 0.636 116 A CB -0.728 18.285 19.000 0.023 0.000 0.810 116 A HN 0.830 nan 8.150 nan 0.000 0.448 117 K N -0.555 119.680 120.400 -0.275 0.000 2.209 117 K HA 0.042 4.363 4.320 0.002 0.000 0.204 117 K C 1.163 177.683 176.600 -0.133 0.000 1.048 117 K CA 1.406 57.541 56.287 -0.254 0.000 0.940 117 K CB -0.337 32.014 32.500 -0.250 0.000 0.729 117 K HN 0.333 nan 8.250 nan 0.000 0.451 118 A N 1.871 124.648 122.820 -0.072 0.000 2.708 118 A HA 0.240 4.561 4.320 0.002 0.000 0.293 118 A C -0.269 177.322 177.584 0.011 0.000 1.303 118 A CA -0.652 51.372 52.037 -0.023 0.000 0.949 118 A CB -0.314 18.689 19.000 0.005 0.000 1.121 118 A HN 0.391 nan 8.150 nan 0.000 0.542 119 R N -1.471 119.023 120.500 -0.010 0.000 3.641 119 R HA -0.260 4.081 4.340 0.002 0.000 0.286 119 R C 1.075 177.439 176.300 0.107 0.000 1.153 119 R CA 0.719 56.833 56.100 0.024 0.000 0.775 119 R CB -2.568 27.752 30.300 0.034 0.000 1.215 119 R HN 1.723 nan 8.270 nan 0.000 0.474 120 G N -0.101 108.766 108.800 0.112 0.000 2.199 120 G HA2 -0.352 3.609 3.960 0.002 0.000 0.254 120 G HA3 -0.352 3.609 3.960 0.002 0.000 0.254 120 G C -0.054 175.015 174.900 0.283 0.000 0.982 120 G CA 0.281 45.514 45.100 0.222 0.000 0.632 120 G HN 0.553 nan 8.290 nan 0.000 0.529 121 D N 0.267 120.777 120.400 0.184 0.000 2.458 121 D HA 0.374 5.015 4.640 0.002 0.000 0.243 121 D C 1.572 177.966 176.300 0.156 0.000 1.146 121 D CA 0.026 54.120 54.000 0.156 0.000 0.877 121 D CB 0.364 41.221 40.800 0.095 0.000 1.176 121 D HN 0.186 nan 8.370 nan 0.000 0.461 122 L N 2.790 124.117 121.223 0.173 0.000 2.664 122 L HA 0.345 4.686 4.340 0.002 0.000 0.233 122 L C 1.407 178.366 176.870 0.148 0.000 1.113 122 L CA 0.196 55.112 54.840 0.128 0.000 0.896 122 L CB -0.445 41.662 42.059 0.080 0.000 1.163 122 L HN 0.732 nan 8.230 nan 0.000 0.497 123 G N 0.621 109.513 108.800 0.155 0.000 2.782 123 G HA2 -0.096 3.865 3.960 0.002 0.000 0.228 123 G HA3 -0.096 3.865 3.960 0.002 0.000 0.228 123 G C -0.246 174.779 174.900 0.209 0.000 1.372 123 G CA -0.473 44.709 45.100 0.136 0.000 0.862 123 G HN 0.375 nan 8.290 nan 0.000 0.547 124 A N -0.342 122.557 122.820 0.131 0.000 2.322 124 A HA 1.005 5.327 4.320 0.002 0.000 0.269 124 A C -0.082 177.635 177.584 0.222 0.000 1.094 124 A CA 0.875 52.949 52.037 0.061 0.000 0.807 124 A CB 0.315 19.309 19.000 -0.011 0.000 1.047 124 A HN 2.214 nan 8.150 nan 0.000 0.487 125 F N -1.127 118.852 119.950 0.048 0.000 2.713 125 F HA 0.754 5.282 4.527 0.002 0.000 0.311 125 F C -0.273 175.664 175.800 0.227 0.000 1.141 125 F CA -0.794 57.269 58.000 0.105 0.000 0.939 125 F CB 0.818 39.880 39.000 0.104 0.000 1.325 125 F HN 0.411 nan 8.300 nan 0.000 0.453 126 S N -0.039 115.926 115.700 0.441 0.000 2.766 126 S HA 0.613 5.084 4.470 0.002 0.000 0.307 126 S C -0.549 174.259 174.600 0.347 0.000 1.121 126 S CA -1.192 57.234 58.200 0.376 0.000 0.980 126 S CB 1.343 64.639 63.200 0.160 0.000 1.159 126 S HN 0.612 nan 8.310 nan 0.000 0.546 127 R N 0.116 120.584 120.500 -0.054 0.000 2.643 127 R HA 0.402 4.743 4.340 0.002 0.000 0.270 127 R C 1.182 177.485 176.300 0.006 0.000 1.061 127 R CA 0.968 56.987 56.100 -0.134 0.000 1.107 127 R CB -0.042 30.035 30.300 -0.371 0.000 0.999 127 R HN 1.067 nan 8.270 nan 0.000 0.460 128 G N 1.027 109.844 108.800 0.028 0.000 2.195 128 G HA2 -0.293 3.668 3.960 0.002 0.000 0.224 128 G HA3 -0.293 3.668 3.960 0.002 0.000 0.224 128 G C 0.721 175.642 174.900 0.034 0.000 0.990 128 G CA 0.472 45.586 45.100 0.024 0.000 0.639 128 G HN 0.576 nan 8.290 nan 0.000 0.514 129 Q N -0.120 119.719 119.800 0.064 0.000 2.287 129 Q HA 0.431 4.773 4.340 0.002 0.000 0.201 129 Q C 1.543 177.499 176.000 -0.073 0.000 0.946 129 Q CA 0.833 56.640 55.803 0.007 0.000 0.868 129 Q CB -0.019 28.739 28.738 0.034 0.000 0.967 129 Q HN 0.443 nan 8.270 nan 0.000 0.516 130 M N 1.315 120.874 119.600 -0.068 0.000 2.471 130 M HA 0.343 4.824 4.480 0.002 0.000 0.309 130 M C -0.292 175.993 176.300 -0.024 0.000 1.186 130 M CA -0.524 54.687 55.300 -0.148 0.000 1.008 130 M CB 0.954 33.436 32.600 -0.197 0.000 1.551 130 M HN 0.157 nan 8.290 nan 0.000 0.477 131 Q N 0.888 120.655 119.800 -0.055 0.000 2.304 131 Q HA -0.093 4.248 4.340 0.002 0.000 0.301 131 Q C 0.846 176.906 176.000 0.101 0.000 1.063 131 Q CA 0.226 56.044 55.803 0.024 0.000 0.947 131 Q CB 0.682 29.436 28.738 0.027 0.000 1.201 131 Q HN 0.435 nan 8.270 nan 0.000 0.389 132 K N 4.112 124.563 120.400 0.085 0.000 2.049 132 K HA -0.223 4.098 4.320 0.002 0.000 0.219 132 K C -1.032 175.637 176.600 0.115 0.000 1.056 132 K CA 2.401 58.743 56.287 0.091 0.000 0.946 132 K CB -1.124 31.413 32.500 0.063 0.000 0.723 132 K HN 0.429 nan 8.250 nan 0.000 0.453 133 P HA -0.077 nan 4.420 nan 0.000 0.218 133 P C 1.162 178.526 177.300 0.106 0.000 1.149 133 P CA 0.960 64.130 63.100 0.117 0.000 0.817 133 P CB -0.107 31.684 31.700 0.151 0.000 0.785 134 F N 1.076 121.008 119.950 -0.030 0.000 2.102 134 F HA -0.157 4.371 4.527 0.002 0.000 0.298 134 F C 2.331 178.148 175.800 0.028 0.000 1.105 134 F CA 1.600 59.538 58.000 -0.103 0.000 1.239 134 F CB -0.424 38.417 39.000 -0.265 0.000 0.991 134 F HN -0.108 nan 8.300 nan 0.000 0.474 135 E N -0.023 120.371 120.200 0.325 0.000 2.051 135 E HA -0.248 4.103 4.350 0.002 0.000 0.192 135 E C 1.823 178.622 176.600 0.333 0.000 0.991 135 E CA 1.719 58.371 56.400 0.421 0.000 0.799 135 E CB -0.272 29.631 29.700 0.340 0.000 0.748 135 E HN 0.365 nan 8.360 nan 0.000 0.449 136 D N 0.442 120.943 120.400 0.168 0.000 2.104 136 D HA -0.177 4.464 4.640 0.002 0.000 0.194 136 D C 1.864 178.198 176.300 0.056 0.000 0.994 136 D CA 1.631 55.695 54.000 0.108 0.000 0.830 136 D CB -0.463 40.371 40.800 0.056 0.000 0.959 136 D HN 0.336 nan 8.370 nan 0.000 0.452 137 A N 0.546 123.347 122.820 -0.031 0.000 1.877 137 A HA -0.173 4.149 4.320 0.002 0.000 0.216 137 A C 2.456 179.946 177.584 -0.156 0.000 1.186 137 A CA 2.127 54.089 52.037 -0.126 0.000 0.620 137 A CB -0.709 18.175 19.000 -0.194 0.000 0.822 137 A HN 0.187 nan 8.150 nan 0.000 0.443 138 S N -0.681 114.900 115.700 -0.197 0.000 2.370 138 S HA -0.146 4.325 4.470 0.002 0.000 0.226 138 S C 1.477 175.888 174.600 -0.316 0.000 1.033 138 S CA 1.660 59.700 58.200 -0.268 0.000 1.011 138 S CB -0.536 62.554 63.200 -0.183 0.000 0.852 138 S HN 0.544 nan 8.310 nan 0.000 0.457 139 F N 1.051 120.955 119.950 -0.075 0.000 2.661 139 F HA 0.242 4.770 4.527 0.002 0.000 0.298 139 F C 2.101 177.861 175.800 -0.067 0.000 1.137 139 F CA 0.399 58.357 58.000 -0.070 0.000 1.454 139 F CB -0.181 38.797 39.000 -0.037 0.000 1.103 139 F HN 0.181 nan 8.300 nan 0.000 0.577 140 A N -0.400 122.437 122.820 0.028 0.000 2.308 140 A HA 0.284 4.605 4.320 0.002 0.000 0.217 140 A C 0.762 178.314 177.584 -0.053 0.000 1.216 140 A CA -0.055 51.971 52.037 -0.019 0.000 0.864 140 A CB -0.354 18.602 19.000 -0.072 0.000 0.902 140 A HN 0.169 nan 8.150 nan 0.000 0.499 141 L N 0.788 121.959 121.223 -0.087 0.000 2.350 141 L HA 0.376 4.717 4.340 0.002 0.000 0.275 141 L C 0.465 177.303 176.870 -0.053 0.000 1.099 141 L CA -0.534 54.262 54.840 -0.074 0.000 0.808 141 L CB 1.083 43.066 42.059 -0.127 0.000 1.149 141 L HN 0.284 nan 8.230 nan 0.000 0.442 142 R N 0.526 121.025 120.500 -0.003 0.000 2.549 142 R HA 0.350 4.692 4.340 0.002 0.000 0.267 142 R C -0.358 175.915 176.300 -0.045 0.000 1.045 142 R CA -0.782 55.311 56.100 -0.012 0.000 1.115 142 R CB 0.825 31.141 30.300 0.027 0.000 1.121 142 R HN 0.493 nan 8.270 nan 0.000 0.543 143 T N 1.154 115.675 114.554 -0.055 0.000 2.871 143 T HA 0.145 4.496 4.350 0.002 0.000 0.296 143 T C 1.231 175.898 174.700 -0.055 0.000 0.998 143 T CA 1.310 63.368 62.100 -0.069 0.000 1.162 143 T CB 0.493 69.323 68.868 -0.063 0.000 0.947 143 T HN 0.889 nan 8.240 nan 0.000 0.536 144 G N 3.060 111.818 108.800 -0.071 0.000 2.217 144 G HA2 -0.208 3.753 3.960 0.002 0.000 0.246 144 G HA3 -0.208 3.753 3.960 0.002 0.000 0.246 144 G C -0.002 174.867 174.900 -0.052 0.000 0.990 144 G CA -0.156 44.908 45.100 -0.060 0.000 0.627 144 G HN 0.695 nan 8.290 nan 0.000 0.522 145 E N 0.143 120.317 120.200 -0.043 0.000 2.373 145 E HA 0.555 4.906 4.350 0.002 0.000 0.263 145 E C 0.200 176.770 176.600 -0.050 0.000 1.073 145 E CA -0.116 56.277 56.400 -0.013 0.000 0.894 145 E CB 1.022 30.743 29.700 0.036 0.000 1.008 145 E HN 0.394 nan 8.360 nan 0.000 0.420 146 M N 1.900 121.494 119.600 -0.011 0.000 2.393 146 M HA 0.223 4.704 4.480 0.002 0.000 0.316 146 M C -0.244 176.059 176.300 0.005 0.000 1.087 146 M CA -0.440 54.849 55.300 -0.018 0.000 0.937 146 M CB 1.553 34.177 32.600 0.039 0.000 1.668 146 M HN 0.614 nan 8.290 nan 0.000 0.438 147 S N 2.917 118.608 115.700 -0.016 0.000 2.661 147 S HA 0.782 5.253 4.470 0.002 0.000 0.265 147 S C 0.288 174.894 174.600 0.010 0.000 1.225 147 S CA -0.301 57.873 58.200 -0.044 0.000 0.986 147 S CB 1.049 64.202 63.200 -0.078 0.000 1.008 147 S HN 0.859 nan 8.310 nan 0.000 0.565 148 G N -0.490 108.298 108.800 -0.019 0.000 2.641 148 G HA2 0.594 4.555 3.960 0.002 0.000 0.239 148 G HA3 0.594 4.555 3.960 0.002 0.000 0.239 148 G C -3.053 171.878 174.900 0.052 0.000 1.402 148 G CA -1.866 43.254 45.100 0.034 0.000 1.046 148 G HN 0.595 nan 8.290 nan 0.000 0.565 149 P HA 0.313 nan 4.420 nan 0.000 0.276 149 P C -0.674 176.637 177.300 0.019 0.000 1.264 149 P CA -0.149 62.950 63.100 -0.001 0.000 0.769 149 P CB 1.242 32.944 31.700 0.004 0.000 0.840 150 V N 5.843 125.753 119.914 -0.006 0.000 2.370 150 V HA 0.335 4.456 4.120 0.002 0.000 0.283 150 V C -0.137 176.022 176.094 0.108 0.000 1.023 150 V CA -0.409 61.954 62.300 0.105 0.000 0.857 150 V CB 0.326 32.189 31.823 0.066 0.000 0.985 150 V HN 0.339 nan 8.190 nan 0.000 0.443 151 F N 3.784 123.859 119.950 0.207 0.000 2.411 151 F HA 0.617 5.145 4.527 0.002 0.000 0.355 151 F C 0.902 176.840 175.800 0.231 0.000 1.117 151 F CA -0.194 57.944 58.000 0.229 0.000 1.139 151 F CB 1.601 40.698 39.000 0.162 0.000 1.120 151 F HN 0.610 nan 8.300 nan 0.000 0.493 152 T N -1.940 112.867 114.554 0.421 0.000 2.742 152 T HA 0.313 4.664 4.350 0.002 0.000 0.282 152 T C 0.490 175.348 174.700 0.265 0.000 1.025 152 T CA -0.779 61.513 62.100 0.321 0.000 1.020 152 T CB 1.486 70.555 68.868 0.335 0.000 1.317 152 T HN 0.296 nan 8.240 nan 0.000 0.538 153 D N 0.444 120.953 120.400 0.181 0.000 2.219 153 D HA 0.020 4.661 4.640 0.002 0.000 0.205 153 D C 2.150 178.496 176.300 0.076 0.000 0.970 153 D CA 0.986 55.061 54.000 0.125 0.000 0.851 153 D CB -0.257 40.593 40.800 0.083 0.000 0.943 153 D HN 0.472 nan 8.370 nan 0.000 0.488 154 S N -0.667 115.090 115.700 0.096 0.000 2.383 154 S HA 0.209 4.680 4.470 0.002 0.000 0.227 154 S C 1.283 175.811 174.600 -0.119 0.000 1.026 154 S CA 0.918 59.128 58.200 0.017 0.000 0.981 154 S CB 0.426 63.683 63.200 0.096 0.000 0.818 154 S HN 0.501 nan 8.310 nan 0.000 0.472 155 G N 0.140 108.899 108.800 -0.069 0.000 2.439 155 G HA2 0.221 4.182 3.960 0.002 0.000 0.186 155 G HA3 0.221 4.182 3.960 0.002 0.000 0.186 155 G C -1.752 173.122 174.900 -0.043 0.000 1.260 155 G CA -0.916 44.072 45.100 -0.186 0.000 1.020 155 G HN 0.182 nan 8.290 nan 0.000 0.470 156 I N 1.337 121.810 120.570 -0.162 0.000 2.404 156 I HA 0.566 4.737 4.170 0.002 0.000 0.293 156 I C -0.608 175.393 176.117 -0.193 0.000 0.992 156 I CA -0.785 60.377 61.300 -0.229 0.000 1.149 156 I CB 1.954 39.724 38.000 -0.383 0.000 1.315 156 I HN 0.457 nan 8.210 nan 0.000 0.446 157 H N 5.182 124.261 119.070 0.014 0.000 2.679 157 H HA 0.649 5.206 4.556 0.002 0.000 0.367 157 H C -0.819 174.584 175.328 0.125 0.000 1.162 157 H CA -0.652 55.493 56.048 0.162 0.000 1.181 157 H CB 2.052 32.052 29.762 0.396 0.000 1.693 157 H HN 0.385 nan 8.280 nan 0.000 0.538 158 I N 2.830 123.602 120.570 0.337 0.000 2.406 158 I HA 0.334 4.505 4.170 0.002 0.000 0.290 158 I C -0.565 175.816 176.117 0.440 0.000 0.999 158 I CA -0.387 61.101 61.300 0.314 0.000 1.124 158 I CB 1.258 39.453 38.000 0.325 0.000 1.289 158 I HN 0.303 nan 8.210 nan 0.000 0.441 159 I N 6.666 127.374 120.570 0.230 0.000 2.433 159 I HA 0.396 4.567 4.170 0.002 0.000 0.292 159 I C -0.935 175.127 176.117 -0.092 0.000 1.001 159 I CA -0.837 60.515 61.300 0.088 0.000 1.119 159 I CB 2.165 40.046 38.000 -0.199 0.000 1.289 159 I HN 0.335 nan 8.210 nan 0.000 0.438 160 L N 6.775 127.823 121.223 -0.292 0.000 2.343 160 L HA 0.476 4.817 4.340 0.002 0.000 0.278 160 L C -0.237 176.467 176.870 -0.277 0.000 0.996 160 L CA -0.316 54.252 54.840 -0.453 0.000 0.831 160 L CB 1.297 42.736 42.059 -1.035 0.000 1.232 160 L HN 0.550 nan 8.230 nan 0.000 0.413 161 R N 2.424 122.798 120.500 -0.210 0.000 2.216 161 R HA 0.278 4.619 4.340 0.002 0.000 0.332 161 R C 0.526 176.730 176.300 -0.160 0.000 1.056 161 R CA 0.692 56.680 56.100 -0.186 0.000 0.901 161 R CB 0.750 30.935 30.300 -0.192 0.000 1.039 161 R HN 0.899 nan 8.270 nan 0.000 0.456 162 T N -0.069 114.399 114.554 -0.142 0.000 3.037 162 T HA 0.194 4.545 4.350 0.002 0.000 0.252 162 T C 0.334 174.977 174.700 -0.096 0.000 1.073 162 T CA 0.192 62.227 62.100 -0.108 0.000 1.091 162 T CB 0.337 69.156 68.868 -0.081 0.000 0.935 162 T HN 0.607 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.127 120.200 -0.122 0.000 2.725 163 E HA 0.000 4.351 4.350 0.002 0.000 0.291 163 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 163 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440