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 2xfl_1_A DATA FIRST_RESID 9 DATA SEQUENCE DSYVHRHVVT FDETNLVGNV YFAHYLHWQG HCREHFLADH APGVMAALAD DATA SEQUENCE GLALVTVDCH ADFYAEGSAF DEVEVRMMLD RLDGHRIAMS FDYVRVAPGP DATA SEQUENCE PTLLAQGRQT VACMRRAGHG LEPVEVPAEL RRALSRY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.413 176.300 0.188 0.000 2.045 9 D CA 0.000 54.079 54.000 0.131 0.000 0.868 9 D CB 0.000 40.882 40.800 0.137 0.000 0.688 10 S N 0.755 116.558 115.700 0.173 0.000 2.548 10 S HA 0.576 5.069 4.470 0.037 0.000 0.286 10 S C -1.207 173.475 174.600 0.137 0.000 1.098 10 S CA -0.861 57.398 58.200 0.097 0.000 0.930 10 S CB 1.333 64.549 63.200 0.027 0.000 1.070 10 S HN 0.427 nan 8.310 nan 0.000 0.480 11 Y N 2.377 122.620 120.300 -0.095 0.000 2.365 11 Y HA 0.562 5.139 4.550 0.045 0.000 0.340 11 Y C -0.864 175.086 175.900 0.083 0.000 1.016 11 Y CA -0.630 57.467 58.100 -0.006 0.000 1.196 11 Y CB 0.749 39.136 38.460 -0.121 0.000 1.167 11 Y HN 0.603 nan 8.280 nan 0.000 0.509 12 V N 7.600 127.215 119.914 -0.498 0.000 2.328 12 V HA 0.132 4.274 4.120 0.037 0.000 0.278 12 V C -0.311 175.605 176.094 -0.296 0.000 1.021 12 V CA -0.673 61.462 62.300 -0.274 0.000 0.838 12 V CB 0.512 32.264 31.823 -0.119 0.000 0.999 12 V HN 0.773 nan 8.190 nan 0.000 0.447 13 H N 6.458 125.452 119.070 -0.127 0.000 2.519 13 H HA 0.433 5.011 4.556 0.038 0.000 0.316 13 H C -0.105 175.260 175.328 0.061 0.000 1.065 13 H CA -0.722 55.390 56.048 0.106 0.000 1.264 13 H CB 0.941 30.902 29.762 0.331 0.000 1.413 13 H HN 0.590 nan 8.280 nan 0.000 0.465 14 R N 3.652 123.894 120.500 -0.430 0.000 2.308 14 R HA 0.147 4.509 4.340 0.037 0.000 0.305 14 R C -1.275 174.712 176.300 -0.521 0.000 1.053 14 R CA -0.531 55.355 56.100 -0.357 0.000 0.957 14 R CB 0.414 30.579 30.300 -0.225 0.000 1.022 14 R HN 0.690 nan 8.270 nan 0.000 0.461 15 H N 2.406 121.195 119.070 -0.467 0.000 2.667 15 H HA 0.357 4.933 4.556 0.033 0.000 0.353 15 H C -1.512 173.571 175.328 -0.407 0.000 1.072 15 H CA -0.594 55.152 56.048 -0.504 0.000 1.214 15 H CB 1.590 30.905 29.762 -0.745 0.000 1.600 15 H HN 0.276 nan 8.280 nan 0.000 0.527 16 V N 6.204 125.591 119.914 -0.879 0.000 2.350 16 V HA 0.173 4.315 4.120 0.037 0.000 0.276 16 V C -0.065 175.575 176.094 -0.757 0.000 1.028 16 V CA -0.891 61.050 62.300 -0.599 0.000 0.860 16 V CB 1.288 32.904 31.823 -0.345 0.000 0.990 16 V HN 0.644 nan 8.190 nan 0.000 0.453 17 V N 5.665 125.330 119.914 -0.416 0.000 2.540 17 V HA 0.129 4.272 4.120 0.037 0.000 0.297 17 V C 0.953 176.830 176.094 -0.361 0.000 1.024 17 V CA 0.306 62.480 62.300 -0.210 0.000 1.105 17 V CB 0.671 32.474 31.823 -0.033 0.000 0.938 17 V HN 1.067 nan 8.190 nan 0.000 0.482 18 T N 1.855 116.238 114.554 -0.284 0.000 2.944 18 T HA 0.500 4.873 4.350 0.037 0.000 0.284 18 T C 0.730 175.244 174.700 -0.310 0.000 1.010 18 T CA -0.532 61.358 62.100 -0.349 0.000 1.025 18 T CB 1.051 69.799 68.868 -0.200 0.000 1.079 18 T HN 0.251 nan 8.240 nan 0.000 0.516 19 F N 1.283 121.088 119.950 -0.241 0.000 2.234 19 F HA -0.047 4.505 4.527 0.043 0.000 0.299 19 F C 2.345 178.076 175.800 -0.115 0.000 1.087 19 F CA 1.157 59.056 58.000 -0.168 0.000 1.340 19 F CB -0.186 38.724 39.000 -0.150 0.000 1.031 19 F HN 0.695 nan 8.300 nan 0.000 0.500 20 D N -0.062 120.371 120.400 0.055 0.000 2.351 20 D HA -0.186 4.477 4.640 0.037 0.000 0.216 20 D C 1.208 177.448 176.300 -0.099 0.000 0.968 20 D CA 1.068 55.061 54.000 -0.011 0.000 0.899 20 D CB -0.806 39.978 40.800 -0.026 0.000 0.907 20 D HN 0.383 nan 8.370 nan 0.000 0.514 21 E N -0.254 119.830 120.200 -0.193 0.000 2.474 21 E HA 0.036 4.409 4.350 0.037 0.000 0.194 21 E C 0.218 176.784 176.600 -0.058 0.000 1.041 21 E CA 0.372 56.517 56.400 -0.425 0.000 0.874 21 E CB 0.356 29.840 29.700 -0.360 0.000 0.914 21 E HN 0.392 nan 8.360 nan 0.000 0.498 22 T N 0.093 114.663 114.554 0.027 0.000 2.795 22 T HA 0.275 4.647 4.350 0.037 0.000 0.282 22 T C 0.009 174.780 174.700 0.119 0.000 0.980 22 T CA -1.059 61.101 62.100 0.100 0.000 1.012 22 T CB 1.305 70.230 68.868 0.095 0.000 0.936 22 T HN 0.034 nan 8.240 nan 0.000 0.457 23 N N 3.038 121.822 118.700 0.139 0.000 2.476 23 N HA 0.208 4.970 4.740 0.037 0.000 0.287 23 N C 1.471 177.036 175.510 0.092 0.000 1.262 23 N CA -0.925 52.188 53.050 0.105 0.000 0.980 23 N CB 1.063 39.642 38.487 0.152 0.000 1.163 23 N HN 0.615 nan 8.380 nan 0.000 0.592 24 L N -0.119 121.145 121.223 0.067 0.000 2.187 24 L HA -0.122 4.241 4.340 0.037 0.000 0.213 24 L C 1.660 178.568 176.870 0.065 0.000 1.100 24 L CA 1.179 56.052 54.840 0.056 0.000 0.765 24 L CB -0.198 41.882 42.059 0.036 0.000 0.904 24 L HN 0.427 nan 8.230 nan 0.000 0.437 25 V N 0.652 120.611 119.914 0.074 0.000 2.515 25 V HA 0.038 4.180 4.120 0.037 0.000 0.250 25 V C 2.099 178.240 176.094 0.078 0.000 1.058 25 V CA 1.362 63.703 62.300 0.069 0.000 1.064 25 V CB -1.251 30.611 31.823 0.066 0.000 0.675 25 V HN 0.818 nan 8.190 nan 0.000 0.461 26 G N 0.116 108.973 108.800 0.095 0.000 2.201 26 G HA2 -0.207 3.776 3.960 0.037 0.000 0.212 26 G HA3 -0.207 3.776 3.960 0.037 0.000 0.212 26 G C -0.114 174.850 174.900 0.107 0.000 0.994 26 G CA 0.072 45.237 45.100 0.109 0.000 0.644 26 G HN 0.603 nan 8.290 nan 0.000 0.508 27 N N -0.413 118.350 118.700 0.104 0.000 2.443 27 N HA 0.574 5.337 4.740 0.037 0.000 0.293 27 N C 0.101 175.691 175.510 0.134 0.000 1.159 27 N CA -0.704 52.413 53.050 0.111 0.000 0.904 27 N CB 2.184 40.727 38.487 0.094 0.000 1.214 27 N HN 0.066 nan 8.380 nan 0.000 0.513 28 V N 1.860 121.868 119.914 0.156 0.000 2.557 28 V HA -0.133 4.010 4.120 0.037 0.000 0.301 28 V C -0.057 176.159 176.094 0.204 0.000 1.026 28 V CA 0.243 62.649 62.300 0.177 0.000 1.137 28 V CB -0.828 31.083 31.823 0.147 0.000 0.917 28 V HN 0.538 nan 8.190 nan 0.000 0.484 29 Y N 6.029 126.408 120.300 0.131 0.000 2.610 29 Y HA 0.040 4.613 4.550 0.038 0.000 0.332 29 Y C 1.227 177.073 175.900 -0.091 0.000 1.201 29 Y CA -0.043 58.078 58.100 0.033 0.000 1.465 29 Y CB 0.491 38.947 38.460 -0.006 0.000 1.283 29 Y HN 0.696 nan 8.280 nan 0.000 0.563 30 F N 3.785 123.232 119.950 -0.839 0.000 2.091 30 F HA -0.240 4.307 4.527 0.034 0.000 0.299 30 F C 1.918 177.482 175.800 -0.393 0.000 1.103 30 F CA 1.416 58.919 58.000 -0.827 0.000 1.228 30 F CB -1.315 36.959 39.000 -1.210 0.000 0.984 30 F HN 0.461 nan 8.300 nan 0.000 0.477 31 A N 0.751 122.696 122.820 -1.458 0.000 1.917 31 A HA -0.268 4.075 4.320 0.037 0.000 0.219 31 A C 2.098 179.404 177.584 -0.465 0.000 1.182 31 A CA 2.001 53.456 52.037 -0.969 0.000 0.633 31 A CB -1.532 16.974 19.000 -0.823 0.000 0.819 31 A HN 0.716 nan 8.150 nan 0.000 0.448 32 H N -1.934 116.951 119.070 -0.309 0.000 2.426 32 H HA -0.201 4.377 4.556 0.036 0.000 0.298 32 H C 1.857 176.494 175.328 -1.152 0.000 1.107 32 H CA 1.842 57.561 56.048 -0.548 0.000 1.298 32 H CB -0.517 28.887 29.762 -0.598 0.000 1.377 32 H HN 0.761 nan 8.280 nan 0.000 0.519 33 Y N 0.096 119.829 120.300 -0.945 0.000 2.333 33 Y HA -0.173 4.395 4.550 0.029 0.000 0.290 33 Y C 2.468 178.113 175.900 -0.425 0.000 1.144 33 Y CA 0.180 57.741 58.100 -0.898 0.000 1.228 33 Y CB 0.027 38.133 38.460 -0.590 0.000 0.985 33 Y HN 0.105 nan 8.280 nan 0.000 0.542 34 L N -0.974 120.131 121.223 -0.196 0.000 2.095 34 L HA -0.188 4.174 4.340 0.037 0.000 0.204 34 L C 2.304 179.023 176.870 -0.252 0.000 1.080 34 L CA 1.683 56.411 54.840 -0.188 0.000 0.759 34 L CB -1.592 40.355 42.059 -0.186 0.000 0.914 34 L HN 0.384 nan 8.230 nan 0.000 0.439 35 H N -1.141 117.756 119.070 -0.289 0.000 2.357 35 H HA -0.260 4.318 4.556 0.036 0.000 0.296 35 H C 2.122 177.109 175.328 -0.568 0.000 1.108 35 H CA 2.112 57.967 56.048 -0.321 0.000 1.273 35 H CB -0.129 29.518 29.762 -0.192 0.000 1.367 35 H HN 0.383 nan 8.280 nan 0.000 0.498 36 W N 1.605 122.647 121.300 -0.430 0.000 2.374 36 W HA -0.095 4.585 4.660 0.034 0.000 0.288 36 W C 2.423 178.777 176.519 -0.275 0.000 1.218 36 W CA 0.309 57.419 57.345 -0.392 0.000 1.245 36 W CB -0.946 28.449 29.460 -0.108 0.000 1.126 36 W HN 0.334 nan 8.180 nan 0.000 0.545 37 Q N -0.493 119.213 119.800 -0.156 0.000 2.084 37 Q HA -0.113 4.249 4.340 0.037 0.000 0.202 37 Q C 2.547 178.418 176.000 -0.213 0.000 0.978 37 Q CA 1.708 57.181 55.803 -0.551 0.000 0.844 37 Q CB -0.837 27.459 28.738 -0.737 0.000 0.898 37 Q HN 0.332 nan 8.270 nan 0.000 0.426 38 G N 0.460 109.174 108.800 -0.144 0.000 2.421 38 G HA2 -0.256 3.727 3.960 0.037 0.000 0.216 38 G HA3 -0.256 3.727 3.960 0.037 0.000 0.216 38 G C 0.983 175.948 174.900 0.108 0.000 1.171 38 G CA 0.913 46.007 45.100 -0.011 0.000 0.775 38 G HN 0.334 nan 8.290 nan 0.000 0.543 39 H N -0.211 118.877 119.070 0.031 0.000 2.353 39 H HA -0.056 4.521 4.556 0.036 0.000 0.300 39 H C 2.727 177.870 175.328 -0.308 0.000 1.090 39 H CA 0.705 56.701 56.048 -0.086 0.000 1.327 39 H CB -1.187 28.559 29.762 -0.026 0.000 1.383 39 H HN 0.366 nan 8.280 nan 0.000 0.508 40 C N 2.255 121.472 119.300 -0.138 0.000 2.413 40 C HA -0.154 4.328 4.460 0.037 0.000 0.277 40 C C 3.038 178.173 174.990 0.242 0.000 1.228 40 C CA 1.469 60.529 59.018 0.070 0.000 1.731 40 C CB -0.696 27.237 27.740 0.321 0.000 2.042 40 C HN 0.726 nan 8.230 nan 0.000 0.468 41 R N 0.894 121.510 120.500 0.192 0.000 2.075 41 R HA -0.090 4.272 4.340 0.037 0.000 0.232 41 R C 1.898 178.298 176.300 0.167 0.000 1.126 41 R CA 2.032 58.222 56.100 0.151 0.000 0.963 41 R CB -0.766 29.611 30.300 0.127 0.000 0.858 41 R HN 0.602 nan 8.270 nan 0.000 0.435 42 E N 0.461 120.753 120.200 0.154 0.000 2.031 42 E HA -0.234 4.138 4.350 0.037 0.000 0.193 42 E C 2.095 178.805 176.600 0.184 0.000 0.994 42 E CA 1.445 57.933 56.400 0.148 0.000 0.800 42 E CB -0.365 29.419 29.700 0.139 0.000 0.752 42 E HN 0.534 nan 8.360 nan 0.000 0.447 43 H N -0.440 118.690 119.070 0.099 0.000 2.352 43 H HA -0.190 4.386 4.556 0.034 0.000 0.299 43 H C 2.095 177.518 175.328 0.158 0.000 1.097 43 H CA 1.337 57.490 56.048 0.175 0.000 1.311 43 H CB -0.048 29.880 29.762 0.277 0.000 1.377 43 H HN 0.166 nan 8.280 nan 0.000 0.504 44 F N 1.253 121.076 119.950 -0.212 0.000 2.095 44 F HA -0.236 4.313 4.527 0.035 0.000 0.298 44 F C 2.297 177.939 175.800 -0.263 0.000 1.104 44 F CA 1.402 59.012 58.000 -0.650 0.000 1.232 44 F CB -0.520 38.023 39.000 -0.762 0.000 0.987 44 F HN 0.063 nan 8.300 nan 0.000 0.475 45 L N -0.011 121.193 121.223 -0.032 0.000 2.042 45 L HA -0.239 4.123 4.340 0.037 0.000 0.210 45 L C 2.805 179.604 176.870 -0.118 0.000 1.076 45 L CA 1.250 56.048 54.840 -0.069 0.000 0.749 45 L CB -1.187 40.901 42.059 0.048 0.000 0.893 45 L HN 0.271 nan 8.230 nan 0.000 0.432 46 A N -0.202 122.581 122.820 -0.062 0.000 1.908 46 A HA -0.248 4.094 4.320 0.037 0.000 0.218 46 A C 1.919 179.415 177.584 -0.147 0.000 1.181 46 A CA 2.264 54.276 52.037 -0.042 0.000 0.627 46 A CB -0.485 18.560 19.000 0.074 0.000 0.818 46 A HN 0.380 nan 8.150 nan 0.000 0.445 47 D N -1.892 118.323 120.400 -0.309 0.000 2.162 47 D HA -0.006 4.656 4.640 0.037 0.000 0.205 47 D C 1.435 177.319 176.300 -0.693 0.000 0.964 47 D CA 1.180 54.857 54.000 -0.539 0.000 0.847 47 D CB -0.172 40.184 40.800 -0.741 0.000 0.988 47 D HN 0.624 nan 8.370 nan 0.000 0.480 48 H N -1.379 117.446 119.070 -0.409 0.000 3.241 48 H HA 0.569 5.147 4.556 0.036 0.000 0.260 48 H C -0.030 175.107 175.328 -0.318 0.000 1.084 48 H CA 0.245 56.038 56.048 -0.425 0.000 1.203 48 H CB 1.308 30.628 29.762 -0.736 0.000 1.524 48 H HN -0.001 nan 8.280 nan 0.000 0.521 49 A N 1.664 124.368 122.820 -0.192 0.000 3.410 49 A HA 0.365 4.707 4.320 0.037 0.000 0.276 49 A C -2.204 175.346 177.584 -0.057 0.000 0.995 49 A CA -0.919 51.067 52.037 -0.084 0.000 0.934 49 A CB 0.435 19.413 19.000 -0.038 0.000 1.191 49 A HN -0.073 nan 8.150 nan 0.000 0.511 50 P HA 0.003 nan 4.420 nan 0.000 0.233 50 P C 1.649 178.940 177.300 -0.015 0.000 1.167 50 P CA 1.548 64.626 63.100 -0.037 0.000 0.770 50 P CB 0.287 31.962 31.700 -0.042 0.000 0.837 51 G N 0.090 108.884 108.800 -0.010 0.000 2.403 51 G HA2 -0.170 3.812 3.960 0.037 0.000 0.216 51 G HA3 -0.170 3.812 3.960 0.037 0.000 0.216 51 G C 1.510 176.414 174.900 0.008 0.000 1.154 51 G CA 0.450 45.550 45.100 0.000 0.000 0.784 51 G HN 0.144 nan 8.290 nan 0.000 0.538 52 V N 2.181 122.101 119.914 0.011 0.000 2.343 52 V HA -0.229 3.913 4.120 0.037 0.000 0.247 52 V C 2.815 178.923 176.094 0.023 0.000 1.051 52 V CA 2.072 64.385 62.300 0.022 0.000 1.036 52 V CB -0.511 31.331 31.823 0.032 0.000 0.654 52 V HN 0.579 nan 8.190 nan 0.000 0.451 53 M N 1.131 120.742 119.600 0.018 0.000 2.159 53 M HA -0.134 4.369 4.480 0.037 0.000 0.263 53 M C 2.076 178.388 176.300 0.020 0.000 1.063 53 M CA 2.623 57.937 55.300 0.022 0.000 1.110 53 M CB -0.549 32.062 32.600 0.017 0.000 1.374 53 M HN 0.262 nan 8.290 nan 0.000 0.411 54 A N 0.591 123.420 122.820 0.014 0.000 1.930 54 A HA 0.146 4.489 4.320 0.037 0.000 0.217 54 A C 2.374 179.967 177.584 0.015 0.000 1.175 54 A CA 1.665 53.710 52.037 0.013 0.000 0.627 54 A CB -0.995 18.010 19.000 0.009 0.000 0.815 54 A HN 0.720 nan 8.150 nan 0.000 0.443 55 A N -0.482 122.348 122.820 0.016 0.000 2.066 55 A HA 0.137 4.479 4.320 0.037 0.000 0.218 55 A C 1.964 179.561 177.584 0.021 0.000 1.157 55 A CA 1.041 53.088 52.037 0.018 0.000 0.670 55 A CB -0.491 18.521 19.000 0.019 0.000 0.804 55 A HN 0.452 nan 8.150 nan 0.000 0.453 56 L N -0.970 120.267 121.223 0.025 0.000 2.291 56 L HA -0.094 4.268 4.340 0.037 0.000 0.214 56 L C 2.777 179.661 176.870 0.024 0.000 1.120 56 L CA 0.809 55.666 54.840 0.028 0.000 0.799 56 L CB -0.277 41.802 42.059 0.034 0.000 0.925 56 L HN 0.395 nan 8.230 nan 0.000 0.446 57 A N -0.548 122.285 122.820 0.021 0.000 2.119 57 A HA -0.058 4.285 4.320 0.037 0.000 0.216 57 A C 0.103 177.696 177.584 0.015 0.000 1.152 57 A CA 0.838 52.886 52.037 0.018 0.000 0.708 57 A CB -0.143 18.867 19.000 0.016 0.000 0.805 57 A HN 0.405 nan 8.150 nan 0.000 0.460 58 D N -2.015 118.393 120.400 0.014 0.000 2.405 58 D HA 0.448 5.111 4.640 0.037 0.000 0.264 58 D C 0.740 177.046 176.300 0.011 0.000 1.240 58 D CA 0.303 54.309 54.000 0.011 0.000 0.893 58 D CB 0.239 41.044 40.800 0.008 0.000 1.198 58 D HN 0.388 nan 8.370 nan 0.000 0.514 59 G N 0.808 109.614 108.800 0.011 0.000 2.611 59 G HA2 -0.258 3.724 3.960 0.037 0.000 0.208 59 G HA3 -0.258 3.724 3.960 0.037 0.000 0.208 59 G C -0.074 174.836 174.900 0.016 0.000 1.201 59 G CA -0.236 44.870 45.100 0.011 0.000 0.739 59 G HN 0.494 nan 8.290 nan 0.000 0.528 60 L N 2.356 123.591 121.223 0.021 0.000 2.410 60 L HA 0.701 5.063 4.340 0.037 0.000 0.273 60 L C 0.464 177.353 176.870 0.031 0.000 1.152 60 L CA 0.743 55.599 54.840 0.027 0.000 0.855 60 L CB 0.983 43.059 42.059 0.029 0.000 1.129 60 L HN 1.223 nan 8.230 nan 0.000 0.463 61 A N 6.319 129.160 122.820 0.035 0.000 2.356 61 A HA 0.614 4.956 4.320 0.037 0.000 0.310 61 A C -1.036 176.575 177.584 0.045 0.000 1.075 61 A CA -0.638 51.422 52.037 0.038 0.000 0.746 61 A CB 0.824 19.845 19.000 0.036 0.000 1.221 61 A HN 0.690 nan 8.150 nan 0.000 0.443 62 L N 3.500 124.749 121.223 0.044 0.000 2.268 62 L HA 0.306 4.669 4.340 0.037 0.000 0.289 62 L C -0.520 176.374 176.870 0.040 0.000 1.064 62 L CA -0.595 54.272 54.840 0.044 0.000 0.824 62 L CB 0.809 42.896 42.059 0.046 0.000 1.202 62 L HN 0.455 nan 8.230 nan 0.000 0.433 63 V N 2.039 121.978 119.914 0.041 0.000 2.498 63 V HA 0.162 4.305 4.120 0.037 0.000 0.279 63 V C 0.719 176.830 176.094 0.028 0.000 1.048 63 V CA -0.522 61.800 62.300 0.036 0.000 0.967 63 V CB 1.272 33.123 31.823 0.046 0.000 0.988 63 V HN 0.662 nan 8.190 nan 0.000 0.473 64 T N 4.552 119.119 114.554 0.021 0.000 2.799 64 T HA 0.194 4.566 4.350 0.037 0.000 0.296 64 T C 1.114 175.824 174.700 0.016 0.000 0.947 64 T CA -0.244 61.866 62.100 0.016 0.000 1.141 64 T CB 1.370 70.242 68.868 0.008 0.000 0.891 64 T HN 0.439 nan 8.240 nan 0.000 0.533 65 V N 2.755 122.677 119.914 0.013 0.000 2.500 65 V HA 0.117 4.259 4.120 0.037 0.000 0.243 65 V C 0.670 176.774 176.094 0.017 0.000 1.039 65 V CA 1.081 63.389 62.300 0.014 0.000 1.053 65 V CB -0.302 31.522 31.823 0.002 0.000 0.695 65 V HN 1.055 nan 8.190 nan 0.000 0.463 66 D N -1.807 118.606 120.400 0.020 0.000 2.639 66 D HA 0.528 5.190 4.640 0.037 0.000 0.271 66 D C -0.967 175.359 176.300 0.043 0.000 1.254 66 D CA -0.333 53.685 54.000 0.030 0.000 0.810 66 D CB 1.704 42.523 40.800 0.033 0.000 1.351 66 D HN 0.310 nan 8.370 nan 0.000 0.427 67 C N -1.199 118.134 119.300 0.055 0.000 3.170 67 C HA 0.907 5.389 4.460 0.037 0.000 0.319 67 C C -1.289 173.767 174.990 0.111 0.000 1.260 67 C CA -0.529 58.533 59.018 0.074 0.000 1.374 67 C CB 1.311 29.067 27.740 0.026 0.000 1.739 67 C HN 0.885 nan 8.230 nan 0.000 0.479 68 H N 0.774 119.850 119.070 0.009 0.000 2.930 68 H HA 0.788 5.365 4.556 0.035 0.000 0.371 68 H C -1.153 174.139 175.328 -0.061 0.000 1.169 68 H CA 0.538 56.570 56.048 -0.026 0.000 1.157 68 H CB 2.171 31.921 29.762 -0.020 0.000 1.789 68 H HN 1.342 nan 8.280 nan 0.000 0.547 69 A N 3.716 126.203 122.820 -0.554 0.000 2.549 69 A HA 0.458 4.800 4.320 0.037 0.000 0.297 69 A C -1.552 175.456 177.584 -0.960 0.000 1.061 69 A CA -0.789 50.867 52.037 -0.634 0.000 0.690 69 A CB 1.778 20.324 19.000 -0.758 0.000 1.287 69 A HN 0.692 nan 8.150 nan 0.000 0.402 70 D N 0.927 120.780 120.400 -0.911 0.000 2.649 70 D HA 0.570 5.232 4.640 0.037 0.000 0.249 70 D C -1.589 173.932 176.300 -1.298 0.000 1.112 70 D CA 0.250 53.722 54.000 -0.881 0.000 0.850 70 D CB 1.782 42.314 40.800 -0.446 0.000 1.399 70 D HN 0.319 nan 8.370 nan 0.000 0.503 71 F N 1.480 120.949 119.950 -0.800 0.000 2.449 71 F HA 0.293 4.841 4.527 0.034 0.000 0.342 71 F C 0.365 175.790 175.800 -0.625 0.000 1.127 71 F CA -0.695 56.870 58.000 -0.725 0.000 0.975 71 F CB 0.967 39.624 39.000 -0.572 0.000 1.146 71 F HN 0.332 nan 8.300 nan 0.000 0.444 72 Y N 1.379 121.717 120.300 0.064 0.000 2.594 72 Y HA 0.601 5.175 4.550 0.039 0.000 0.283 72 Y C 0.924 176.864 175.900 0.066 0.000 1.140 72 Y CA -0.223 57.910 58.100 0.055 0.000 1.261 72 Y CB -0.004 38.487 38.460 0.053 0.000 1.358 72 Y HN 0.526 nan 8.280 nan 0.000 0.513 73 A N 0.039 123.003 122.820 0.241 0.000 2.454 73 A HA 0.620 4.963 4.320 0.037 0.000 0.302 73 A C -0.952 176.733 177.584 0.168 0.000 1.079 73 A CA -0.786 51.361 52.037 0.183 0.000 0.731 73 A CB 1.151 20.266 19.000 0.192 0.000 1.299 73 A HN 0.001 nan 8.150 nan 0.000 0.413 74 E N 0.875 121.156 120.200 0.136 0.000 2.289 74 E HA 0.422 4.794 4.350 0.037 0.000 0.278 74 E C 0.586 177.295 176.600 0.181 0.000 1.032 74 E CA 0.150 56.634 56.400 0.141 0.000 0.854 74 E CB 1.455 31.212 29.700 0.095 0.000 1.046 74 E HN 0.781 nan 8.360 nan 0.000 0.409 75 G N 1.133 110.075 108.800 0.236 0.000 2.580 75 G HA2 0.427 4.409 3.960 0.037 0.000 0.278 75 G HA3 0.427 4.409 3.960 0.037 0.000 0.278 75 G C -0.455 174.536 174.900 0.152 0.000 1.212 75 G CA -0.245 44.989 45.100 0.224 0.000 0.939 75 G HN 0.372 nan 8.290 nan 0.000 0.513 76 S N -1.349 114.420 115.700 0.115 0.000 2.541 76 S HA 0.603 5.095 4.470 0.037 0.000 0.271 76 S C 0.107 174.700 174.600 -0.012 0.000 1.133 76 S CA -0.099 58.142 58.200 0.067 0.000 0.876 76 S CB 1.720 64.971 63.200 0.085 0.000 1.105 76 S HN 1.281 nan 8.310 nan 0.000 0.470 77 A N 1.259 124.021 122.820 -0.096 0.000 2.573 77 A HA 0.414 4.757 4.320 0.037 0.000 0.250 77 A C 0.079 177.548 177.584 -0.192 0.000 1.049 77 A CA 0.759 52.561 52.037 -0.393 0.000 0.767 77 A CB -1.159 17.316 19.000 -0.875 0.000 0.965 77 A HN 1.271 nan 8.150 nan 0.000 0.514 78 F N -0.494 119.297 119.950 -0.265 0.000 2.536 78 F HA -0.150 4.397 4.527 0.033 0.000 0.299 78 F C 0.043 175.768 175.800 -0.125 0.000 0.654 78 F CA 0.697 58.577 58.000 -0.200 0.000 1.632 78 F CB -2.005 36.891 39.000 -0.173 0.000 2.021 78 F HN 0.623 nan 8.300 nan 0.000 0.311 79 D N 1.702 122.148 120.400 0.075 0.000 2.350 79 D HA 0.188 4.851 4.640 0.037 0.000 0.249 79 D C 0.407 176.692 176.300 -0.025 0.000 1.119 79 D CA 0.070 54.094 54.000 0.041 0.000 0.886 79 D CB 0.794 41.632 40.800 0.063 0.000 1.195 79 D HN 0.363 nan 8.370 nan 0.000 0.437 80 E N 1.776 121.964 120.200 -0.021 0.000 2.046 80 E HA 0.288 4.661 4.350 0.037 0.000 0.279 80 E C -1.140 175.437 176.600 -0.038 0.000 0.989 80 E CA -0.577 55.785 56.400 -0.064 0.000 0.798 80 E CB 0.654 30.325 29.700 -0.048 0.000 1.086 80 E HN 0.090 nan 8.360 nan 0.000 0.399 81 V N 4.791 124.662 119.914 -0.070 0.000 2.427 81 V HA 0.204 4.346 4.120 0.037 0.000 0.286 81 V C 0.000 176.085 176.094 -0.016 0.000 1.034 81 V CA -0.595 61.701 62.300 -0.006 0.000 0.893 81 V CB 1.576 33.384 31.823 -0.024 0.000 0.982 81 V HN 0.672 nan 8.190 nan 0.000 0.452 82 E N 3.081 123.313 120.200 0.052 0.000 2.146 82 E HA 0.386 4.758 4.350 0.037 0.000 0.282 82 E C -1.123 175.539 176.600 0.103 0.000 0.989 82 E CA -0.491 55.935 56.400 0.044 0.000 0.799 82 E CB 2.038 31.761 29.700 0.038 0.000 1.088 82 E HN 0.472 nan 8.360 nan 0.000 0.397 83 V N 4.988 124.969 119.914 0.111 0.000 2.288 83 V HA 0.226 4.369 4.120 0.037 0.000 0.266 83 V C 0.121 176.298 176.094 0.137 0.000 1.048 83 V CA -0.500 61.875 62.300 0.124 0.000 0.842 83 V CB 0.060 32.033 31.823 0.250 0.000 1.064 83 V HN 0.520 nan 8.190 nan 0.000 0.472 84 R N 4.775 125.318 120.500 0.072 0.000 2.229 84 R HA 0.598 4.960 4.340 0.037 0.000 0.328 84 R C -0.350 175.958 176.300 0.014 0.000 1.009 84 R CA -0.287 55.841 56.100 0.047 0.000 0.864 84 R CB 1.518 31.832 30.300 0.023 0.000 1.085 84 R HN 0.651 nan 8.270 nan 0.000 0.453 85 M N 4.227 123.820 119.600 -0.011 0.000 2.294 85 M HA 0.424 4.926 4.480 0.037 0.000 0.335 85 M C -1.488 174.620 176.300 -0.320 0.000 1.079 85 M CA -0.634 54.506 55.300 -0.266 0.000 0.982 85 M CB 1.465 33.956 32.600 -0.181 0.000 1.651 85 M HN 0.511 nan 8.290 nan 0.000 0.437 86 M N 4.144 123.500 119.600 -0.407 0.000 2.662 86 M HA 0.472 4.975 4.480 0.037 0.000 0.310 86 M C -1.133 174.959 176.300 -0.346 0.000 1.204 86 M CA -0.715 54.408 55.300 -0.296 0.000 0.891 86 M CB 1.824 34.322 32.600 -0.170 0.000 1.732 86 M HN 0.654 nan 8.290 nan 0.000 0.467 87 L N 2.109 123.189 121.223 -0.238 0.000 2.283 87 L HA 0.315 4.677 4.340 0.037 0.000 0.287 87 L C 0.045 176.837 176.870 -0.130 0.000 1.073 87 L CA 0.391 55.114 54.840 -0.195 0.000 0.822 87 L CB 0.084 42.070 42.059 -0.122 0.000 1.186 87 L HN 0.645 nan 8.230 nan 0.000 0.436 88 D N 3.681 124.002 120.400 -0.131 0.000 2.091 88 D HA 0.006 4.668 4.640 0.037 0.000 0.199 88 D C 0.451 176.711 176.300 -0.067 0.000 0.980 88 D CA 1.141 55.086 54.000 -0.091 0.000 0.831 88 D CB 0.173 40.919 40.800 -0.090 0.000 0.987 88 D HN 0.498 nan 8.370 nan 0.000 0.460 89 R N -0.458 119.999 120.500 -0.071 0.000 2.566 89 R HA 0.470 4.832 4.340 0.037 0.000 0.271 89 R C -1.937 174.330 176.300 -0.054 0.000 1.071 89 R CA -0.552 55.516 56.100 -0.054 0.000 0.915 89 R CB 1.327 31.598 30.300 -0.049 0.000 1.228 89 R HN -0.029 nan 8.270 nan 0.000 0.449 90 L N 3.469 124.669 121.223 -0.038 0.000 2.318 90 L HA 0.417 4.780 4.340 0.037 0.000 0.277 90 L C -1.232 175.623 176.870 -0.024 0.000 1.008 90 L CA -0.267 54.554 54.840 -0.032 0.000 0.846 90 L CB 1.465 43.515 42.059 -0.016 0.000 1.220 90 L HN 0.603 nan 8.230 nan 0.000 0.423 91 D N 3.754 124.132 120.400 -0.036 0.000 2.502 91 D HA 0.453 5.115 4.640 0.037 0.000 0.301 91 D C 0.737 177.034 176.300 -0.005 0.000 1.202 91 D CA 0.878 54.863 54.000 -0.025 0.000 0.878 91 D CB 1.143 41.920 40.800 -0.038 0.000 1.062 91 D HN 0.731 nan 8.370 nan 0.000 0.499 92 G N 2.344 111.158 108.800 0.023 0.000 3.879 92 G HA2 -0.431 3.551 3.960 0.037 0.000 0.318 92 G HA3 -0.431 3.551 3.960 0.037 0.000 0.318 92 G C 0.968 175.929 174.900 0.101 0.000 1.344 92 G CA 0.792 45.936 45.100 0.072 0.000 1.024 92 G HN 0.649 nan 8.290 nan 0.000 0.681 93 H N 0.887 119.961 119.070 0.007 0.000 2.575 93 H HA 0.656 5.235 4.556 0.038 0.000 0.267 93 H C 1.340 176.674 175.328 0.010 0.000 0.966 93 H CA 0.434 56.488 56.048 0.010 0.000 1.165 93 H CB 0.197 29.965 29.762 0.010 0.000 1.433 93 H HN 0.546 nan 8.280 nan 0.000 0.544 94 R N 0.690 120.971 120.500 -0.365 0.000 2.604 94 R HA 0.593 4.955 4.340 0.037 0.000 0.287 94 R C -1.168 175.045 176.300 -0.144 0.000 0.970 94 R CA -0.790 55.115 56.100 -0.326 0.000 0.946 94 R CB 1.983 32.065 30.300 -0.363 0.000 1.127 94 R HN 0.168 nan 8.270 nan 0.000 0.473 95 I N 1.352 121.855 120.570 -0.111 0.000 2.466 95 I HA 0.441 4.633 4.170 0.037 0.000 0.289 95 I C -0.641 175.429 176.117 -0.079 0.000 1.026 95 I CA -0.642 60.609 61.300 -0.082 0.000 1.078 95 I CB 2.275 40.235 38.000 -0.066 0.000 1.249 95 I HN 0.597 nan 8.210 nan 0.000 0.429 96 A N 7.671 130.440 122.820 -0.085 0.000 2.287 96 A HA 0.917 5.259 4.320 0.037 0.000 0.317 96 A C -0.560 176.947 177.584 -0.129 0.000 1.220 96 A CA -0.458 51.531 52.037 -0.080 0.000 0.835 96 A CB 0.670 19.629 19.000 -0.068 0.000 1.180 96 A HN 0.710 nan 8.150 nan 0.000 0.500 97 M N 2.008 121.520 119.600 -0.146 0.000 2.598 97 M HA 0.535 5.037 4.480 0.037 0.000 0.317 97 M C 0.282 176.360 176.300 -0.369 0.000 1.179 97 M CA -0.319 54.782 55.300 -0.332 0.000 0.936 97 M CB 2.499 34.831 32.600 -0.446 0.000 1.713 97 M HN 0.736 nan 8.290 nan 0.000 0.460 98 S N 0.493 115.871 115.700 -0.538 0.000 2.689 98 S HA 0.909 5.401 4.470 0.037 0.000 0.306 98 S C -1.110 173.041 174.600 -0.749 0.000 1.104 98 S CA -0.784 57.175 58.200 -0.401 0.000 0.973 98 S CB 1.327 64.429 63.200 -0.162 0.000 1.121 98 S HN 0.483 nan 8.310 nan 0.000 0.523 99 F N -0.232 119.682 119.950 -0.060 0.000 2.591 99 F HA 0.529 5.074 4.527 0.030 0.000 0.309 99 F C -0.799 174.908 175.800 -0.155 0.000 1.098 99 F CA -0.685 57.212 58.000 -0.170 0.000 0.937 99 F CB 2.194 41.013 39.000 -0.303 0.000 1.250 99 F HN 0.460 nan 8.300 nan 0.000 0.447 100 D N 1.448 121.836 120.400 -0.020 0.000 2.502 100 D HA 0.297 4.960 4.640 0.037 0.000 0.249 100 D C -1.358 174.948 176.300 0.011 0.000 1.092 100 D CA -0.342 53.694 54.000 0.059 0.000 0.839 100 D CB 1.381 42.228 40.800 0.078 0.000 1.264 100 D HN 0.310 nan 8.370 nan 0.000 0.511 101 Y N 0.990 121.467 120.300 0.295 0.000 2.491 101 Y HA 0.432 5.000 4.550 0.030 0.000 0.334 101 Y C 0.049 176.114 175.900 0.276 0.000 0.969 101 Y CA -0.890 57.413 58.100 0.337 0.000 1.241 101 Y CB 1.050 39.813 38.460 0.505 0.000 1.105 101 Y HN -0.004 nan 8.280 nan 0.000 0.503 102 V N 4.504 124.604 119.914 0.309 0.000 2.384 102 V HA 0.374 4.516 4.120 0.037 0.000 0.287 102 V C 0.035 176.239 176.094 0.183 0.000 1.020 102 V CA -1.193 61.237 62.300 0.217 0.000 0.850 102 V CB 1.474 33.380 31.823 0.138 0.000 0.987 102 V HN 0.678 nan 8.190 nan 0.000 0.436 103 R N 3.479 124.087 120.500 0.179 0.000 2.316 103 R HA 0.282 4.644 4.340 0.037 0.000 0.314 103 R C 0.717 177.069 176.300 0.087 0.000 1.069 103 R CA 0.046 56.224 56.100 0.129 0.000 0.959 103 R CB 1.154 31.536 30.300 0.137 0.000 0.987 103 R HN 0.730 nan 8.270 nan 0.000 0.446 104 V N 1.230 121.177 119.914 0.056 0.000 3.565 104 V HA 0.484 4.626 4.120 0.037 0.000 0.260 104 V C 0.318 176.427 176.094 0.025 0.000 1.231 104 V CA 0.640 62.963 62.300 0.037 0.000 1.100 104 V CB 0.188 32.026 31.823 0.025 0.000 0.807 104 V HN 0.680 nan 8.190 nan 0.000 0.454 105 A N 0.963 123.797 122.820 0.023 0.000 2.589 105 A HA 0.845 5.187 4.320 0.037 0.000 0.296 105 A C -3.224 174.374 177.584 0.023 0.000 1.062 105 A CA -1.370 50.676 52.037 0.015 0.000 0.686 105 A CB 1.364 20.364 19.000 -0.001 0.000 1.282 105 A HN 0.112 nan 8.150 nan 0.000 0.404 106 P HA 0.497 nan 4.420 nan 0.000 0.275 106 P C 0.800 178.116 177.300 0.026 0.000 1.266 106 P CA 1.387 64.495 63.100 0.014 0.000 0.793 106 P CB 0.610 32.312 31.700 0.004 0.000 1.074 107 G N -0.033 108.779 108.800 0.019 0.000 2.697 107 G HA2 -0.138 3.844 3.960 0.037 0.000 0.240 107 G HA3 -0.138 3.844 3.960 0.037 0.000 0.240 107 G C -2.466 172.452 174.900 0.029 0.000 1.346 107 G CA -0.353 44.761 45.100 0.024 0.000 0.887 107 G HN 0.711 nan 8.290 nan 0.000 0.569 108 P HA 0.401 nan 4.420 nan 0.000 0.272 108 P C -2.602 174.725 177.300 0.044 0.000 1.230 108 P CA -1.028 62.093 63.100 0.033 0.000 0.788 108 P CB -0.163 31.556 31.700 0.032 0.000 0.949 109 P HA 0.154 nan 4.420 nan 0.000 0.267 109 P C -0.636 176.703 177.300 0.066 0.000 1.209 109 P CA 0.595 63.728 63.100 0.055 0.000 0.763 109 P CB 0.108 31.835 31.700 0.046 0.000 0.816 110 T N 3.934 118.542 114.554 0.091 0.000 2.879 110 T HA 0.296 4.669 4.350 0.037 0.000 0.290 110 T C -0.398 174.392 174.700 0.150 0.000 0.993 110 T CA -0.518 61.646 62.100 0.107 0.000 0.975 110 T CB 0.781 69.715 68.868 0.110 0.000 0.981 110 T HN 0.137 nan 8.240 nan 0.000 0.439 111 L N 4.996 126.304 121.223 0.141 0.000 2.433 111 L HA 0.296 4.658 4.340 0.037 0.000 0.284 111 L C 0.918 177.960 176.870 0.287 0.000 1.120 111 L CA 0.250 55.209 54.840 0.199 0.000 0.879 111 L CB -0.363 41.762 42.059 0.111 0.000 1.232 111 L HN 0.732 nan 8.230 nan 0.000 0.454 112 L N 4.615 126.052 121.223 0.357 0.000 2.095 112 L HA 0.226 4.588 4.340 0.037 0.000 0.204 112 L C 1.026 178.098 176.870 0.336 0.000 1.080 112 L CA 0.885 55.944 54.840 0.366 0.000 0.759 112 L CB -0.438 41.893 42.059 0.453 0.000 0.914 112 L HN 0.781 nan 8.230 nan 0.000 0.439 113 A N -1.314 121.738 122.820 0.388 0.000 2.557 113 A HA 0.704 5.046 4.320 0.037 0.000 0.292 113 A C -1.560 176.323 177.584 0.497 0.000 1.139 113 A CA -0.545 51.574 52.037 0.137 0.000 0.665 113 A CB 1.554 20.273 19.000 -0.468 0.000 1.285 113 A HN 0.083 nan 8.150 nan 0.000 0.433 114 Q N -1.066 118.942 119.800 0.346 0.000 2.416 114 Q HA 0.610 4.972 4.340 0.037 0.000 0.281 114 Q C -0.419 175.771 176.000 0.316 0.000 1.067 114 Q CA -0.624 55.438 55.803 0.431 0.000 0.809 114 Q CB 2.727 31.695 28.738 0.383 0.000 1.418 114 Q HN 1.266 nan 8.270 nan 0.000 0.411 115 G N 0.774 109.820 108.800 0.410 0.000 2.725 115 G HA2 0.824 4.806 3.960 0.037 0.000 0.288 115 G HA3 0.824 4.806 3.960 0.037 0.000 0.288 115 G C -1.378 173.760 174.900 0.396 0.000 1.399 115 G CA -0.603 44.725 45.100 0.381 0.000 0.859 115 G HN 0.438 nan 8.290 nan 0.000 0.479 116 R N -0.770 119.949 120.500 0.365 0.000 2.734 116 R HA 0.709 5.071 4.340 0.037 0.000 0.271 116 R C -1.377 175.102 176.300 0.300 0.000 1.021 116 R CA -0.945 55.340 56.100 0.308 0.000 0.893 116 R CB 2.392 32.776 30.300 0.139 0.000 1.244 116 R HN 0.561 nan 8.270 nan 0.000 0.464 117 Q N 0.574 120.523 119.800 0.248 0.000 2.479 117 Q HA 0.332 4.694 4.340 0.037 0.000 0.276 117 Q C -1.782 174.272 176.000 0.090 0.000 0.989 117 Q CA -0.446 55.466 55.803 0.182 0.000 0.864 117 Q CB 3.122 32.021 28.738 0.267 0.000 1.444 117 Q HN 0.687 nan 8.270 nan 0.000 0.388 118 T N 1.367 115.950 114.554 0.048 0.000 2.824 118 T HA 0.617 4.989 4.350 0.037 0.000 0.282 118 T C -1.106 173.594 174.700 0.000 0.000 0.993 118 T CA -0.477 61.626 62.100 0.004 0.000 0.967 118 T CB 1.572 70.432 68.868 -0.013 0.000 0.960 118 T HN 0.287 nan 8.240 nan 0.000 0.441 119 V N 2.083 121.984 119.914 -0.021 0.000 2.656 119 V HA 0.836 4.978 4.120 0.037 0.000 0.307 119 V C -0.375 175.688 176.094 -0.051 0.000 1.051 119 V CA -0.763 61.528 62.300 -0.015 0.000 0.893 119 V CB 1.816 33.643 31.823 0.006 0.000 0.999 119 V HN 1.123 nan 8.190 nan 0.000 0.426 120 A N 3.439 126.241 122.820 -0.030 0.000 2.355 120 A HA 0.683 5.025 4.320 0.037 0.000 0.324 120 A C -0.468 177.152 177.584 0.060 0.000 1.117 120 A CA -0.404 51.606 52.037 -0.044 0.000 0.785 120 A CB 1.174 20.165 19.000 -0.016 0.000 1.254 120 A HN 0.832 nan 8.150 nan 0.000 0.453 121 C N 2.033 121.399 119.300 0.110 0.000 2.394 121 C HA 0.664 5.147 4.460 0.037 0.000 0.362 121 C C 0.060 175.142 174.990 0.155 0.000 1.268 121 C CA 0.003 59.094 59.018 0.122 0.000 1.828 121 C CB -0.964 26.837 27.740 0.102 0.000 2.442 121 C HN 0.780 nan 8.230 nan 0.000 0.549 122 M N 3.473 123.132 119.600 0.099 0.000 2.267 122 M HA 0.428 4.930 4.480 0.037 0.000 0.289 122 M C -0.407 175.919 176.300 0.043 0.000 1.043 122 M CA -0.182 55.160 55.300 0.069 0.000 0.928 122 M CB 1.444 34.085 32.600 0.068 0.000 1.613 122 M HN 0.593 nan 8.290 nan 0.000 0.450 123 R N 1.942 122.458 120.500 0.027 0.000 2.360 123 R HA 0.564 4.927 4.340 0.037 0.000 0.318 123 R C -0.638 175.668 176.300 0.011 0.000 0.950 123 R CA -0.822 55.288 56.100 0.018 0.000 0.837 123 R CB 1.076 31.384 30.300 0.014 0.000 1.165 123 R HN 0.667 nan 8.270 nan 0.000 0.458 124 R N 2.553 123.060 120.500 0.011 0.000 2.494 124 R HA -0.023 4.339 4.340 0.037 0.000 0.291 124 R C -0.312 175.985 176.300 -0.005 0.000 0.953 124 R CA 0.706 56.809 56.100 0.006 0.000 1.098 124 R CB 0.485 30.788 30.300 0.006 0.000 0.911 124 R HN 0.725 nan 8.270 nan 0.000 0.407 125 A N 3.233 126.051 122.820 -0.004 0.000 2.621 125 A HA 0.448 4.790 4.320 0.037 0.000 0.267 125 A C 1.486 179.045 177.584 -0.043 0.000 1.506 125 A CA -0.008 52.022 52.037 -0.012 0.000 0.873 125 A CB -0.470 18.534 19.000 0.007 0.000 1.577 125 A HN 0.805 nan 8.150 nan 0.000 0.536 126 G N -1.878 106.889 108.800 -0.055 0.000 2.476 126 G HA2 -0.180 3.802 3.960 0.037 0.000 0.218 126 G HA3 -0.180 3.802 3.960 0.037 0.000 0.218 126 G C 1.042 175.710 174.900 -0.386 0.000 1.164 126 G CA 1.687 46.684 45.100 -0.171 0.000 0.768 126 G HN 0.784 nan 8.290 nan 0.000 0.560 127 H N -1.323 117.749 119.070 0.003 0.000 3.794 127 H HA 0.206 4.785 4.556 0.037 0.000 0.258 127 H C 1.576 176.907 175.328 0.005 0.000 1.120 127 H CA 0.398 56.449 56.048 0.004 0.000 1.166 127 H CB 0.749 30.513 29.762 0.003 0.000 1.517 127 H HN 0.392 nan 8.280 nan 0.000 0.615 128 G N 0.775 109.638 108.800 0.105 0.000 3.099 128 G HA2 0.550 4.533 3.960 0.037 0.000 0.151 128 G HA3 0.550 4.533 3.960 0.037 0.000 0.151 128 G C -0.970 173.952 174.900 0.036 0.000 1.265 128 G CA -0.353 44.786 45.100 0.064 0.000 0.981 128 G HN -0.022 nan 8.290 nan 0.000 0.601 129 L N -0.806 120.433 121.223 0.028 0.000 2.376 129 L HA 0.621 4.983 4.340 0.037 0.000 0.258 129 L C -0.666 176.209 176.870 0.008 0.000 1.013 129 L CA -0.649 54.203 54.840 0.019 0.000 0.822 129 L CB 2.587 44.661 42.059 0.025 0.000 1.388 129 L HN 0.315 nan 8.230 nan 0.000 0.413 130 E N 1.032 121.231 120.200 -0.001 0.000 2.340 130 E HA 0.451 4.823 4.350 0.037 0.000 0.273 130 E C -2.671 173.905 176.600 -0.040 0.000 0.891 130 E CA -1.978 54.408 56.400 -0.024 0.000 0.757 130 E CB 2.689 32.376 29.700 -0.022 0.000 1.231 130 E HN 0.147 nan 8.360 nan 0.000 0.439 131 P HA 0.077 nan 4.420 nan 0.000 0.281 131 P C 0.007 177.252 177.300 -0.092 0.000 1.286 131 P CA -0.287 62.702 63.100 -0.184 0.000 0.772 131 P CB 0.468 31.777 31.700 -0.651 0.000 0.862 132 V N 1.056 120.975 119.914 0.007 0.000 3.295 132 V HA 0.408 4.550 4.120 0.037 0.000 0.308 132 V C 0.472 176.610 176.094 0.074 0.000 1.068 132 V CA -0.869 61.448 62.300 0.029 0.000 1.062 132 V CB 0.499 32.342 31.823 0.033 0.000 1.162 132 V HN 0.352 nan 8.190 nan 0.000 0.456 133 E N 0.381 120.617 120.200 0.060 0.000 2.227 133 E HA 0.401 4.774 4.350 0.037 0.000 0.282 133 E C -0.773 175.865 176.600 0.063 0.000 1.015 133 E CA -0.687 55.755 56.400 0.070 0.000 0.823 133 E CB 1.732 31.459 29.700 0.044 0.000 1.081 133 E HN 0.626 nan 8.360 nan 0.000 0.396 134 V N 6.572 126.525 119.914 0.065 0.000 2.717 134 V HA -0.107 4.035 4.120 0.037 0.000 0.302 134 V C -1.980 174.140 176.094 0.044 0.000 1.097 134 V CA -0.478 61.852 62.300 0.050 0.000 1.262 134 V CB -0.452 31.393 31.823 0.038 0.000 0.846 134 V HN 0.715 nan 8.190 nan 0.000 0.485 135 P HA 0.082 nan 4.420 nan 0.000 0.264 135 P C 0.780 178.101 177.300 0.035 0.000 1.183 135 P CA 0.505 63.627 63.100 0.037 0.000 0.763 135 P CB 0.654 32.376 31.700 0.036 0.000 0.807 136 A N 3.465 126.302 122.820 0.029 0.000 1.915 136 A HA -0.313 4.029 4.320 0.037 0.000 0.220 136 A C 2.136 179.737 177.584 0.028 0.000 1.198 136 A CA 2.205 54.257 52.037 0.026 0.000 0.647 136 A CB -1.270 17.741 19.000 0.019 0.000 0.825 136 A HN 0.689 nan 8.150 nan 0.000 0.456 137 E N -1.002 119.215 120.200 0.027 0.000 2.077 137 E HA -0.183 4.189 4.350 0.037 0.000 0.193 137 E C 1.900 178.525 176.600 0.042 0.000 0.989 137 E CA 1.284 57.700 56.400 0.027 0.000 0.800 137 E CB -0.177 29.534 29.700 0.018 0.000 0.746 137 E HN 0.461 nan 8.360 nan 0.000 0.452 138 L N 1.417 122.673 121.223 0.055 0.000 2.201 138 L HA -0.120 4.242 4.340 0.037 0.000 0.212 138 L C 2.381 179.311 176.870 0.100 0.000 1.105 138 L CA 1.433 56.327 54.840 0.090 0.000 0.775 138 L CB -0.393 41.721 42.059 0.090 0.000 0.913 138 L HN 0.026 nan 8.230 nan 0.000 0.440 139 R N -0.235 120.305 120.500 0.067 0.000 2.073 139 R HA -0.093 4.270 4.340 0.037 0.000 0.229 139 R C 2.314 178.651 176.300 0.061 0.000 1.120 139 R CA 1.165 57.300 56.100 0.059 0.000 0.967 139 R CB -0.174 30.149 30.300 0.039 0.000 0.862 139 R HN 0.345 nan 8.270 nan 0.000 0.436 140 R N 0.018 120.548 120.500 0.049 0.000 2.117 140 R HA -0.144 4.218 4.340 0.037 0.000 0.243 140 R C 2.251 178.583 176.300 0.053 0.000 1.143 140 R CA 1.811 57.933 56.100 0.036 0.000 0.968 140 R CB -0.342 29.972 30.300 0.023 0.000 0.863 140 R HN 0.262 nan 8.270 nan 0.000 0.444 141 A N 0.680 123.561 122.820 0.102 0.000 1.930 141 A HA -0.003 4.339 4.320 0.037 0.000 0.215 141 A C 2.081 179.875 177.584 0.350 0.000 1.176 141 A CA 0.710 52.850 52.037 0.171 0.000 0.632 141 A CB -0.199 18.876 19.000 0.125 0.000 0.819 141 A HN 0.151 nan 8.150 nan 0.000 0.445 142 L N -0.228 121.169 121.223 0.289 0.000 2.291 142 L HA -0.074 4.288 4.340 0.037 0.000 0.214 142 L C 2.575 179.558 176.870 0.187 0.000 1.120 142 L CA 0.901 55.898 54.840 0.261 0.000 0.799 142 L CB -0.270 41.852 42.059 0.106 0.000 0.925 142 L HN 0.255 nan 8.230 nan 0.000 0.446 143 S N 0.211 115.967 115.700 0.094 0.000 2.382 143 S HA -0.134 4.358 4.470 0.037 0.000 0.228 143 S C 1.751 176.330 174.600 -0.034 0.000 1.027 143 S CA 1.130 59.346 58.200 0.027 0.000 0.991 143 S CB -0.227 62.979 63.200 0.009 0.000 0.823 143 S HN 0.455 nan 8.310 nan 0.000 0.469 144 R N 0.080 120.515 120.500 -0.107 0.000 2.328 144 R HA 0.152 4.515 4.340 0.037 0.000 0.206 144 R C -0.479 175.422 176.300 -0.666 0.000 0.990 144 R CA 0.385 56.275 56.100 -0.349 0.000 1.085 144 R CB -0.218 29.826 30.300 -0.426 0.000 0.998 144 R HN 0.448 nan 8.270 nan 0.000 0.484 145 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 145 Y HA 0.000 4.571 4.550 0.034 0.000 0.201 145 Y CA 0.000 58.086 58.100 -0.023 0.000 1.940 145 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 145 Y HN 0.000 nan 8.280 nan 0.000 0.758