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 1u2p_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLHVTFVCTG NICRSPMAEK MFAQQLRHRG LGDAVRVTSA GTGNWHVGSC DATA SEQUENCE ADERAAGVLR AHGYPTDHRA AQVGTEHLAA DLLVALDRNH ARLLRQLGVE DATA SEQUENCE AARVRMLRSF DPRSGTHALD VEDPYYGDHS DFEEVFAVIE SALPGLHDWV DATA SEQUENCE DERLAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.334 177.300 0.057 0.000 1.155 4 P CA 0.000 63.112 63.100 0.020 0.000 0.800 4 P CB 0.000 31.700 31.700 0.001 0.000 0.726 5 L N 2.937 124.204 121.223 0.073 0.000 2.514 5 L HA 0.299 4.637 4.340 -0.004 0.000 0.280 5 L C -0.159 176.842 176.870 0.219 0.000 1.223 5 L CA 1.015 55.935 54.840 0.134 0.000 0.864 5 L CB -0.050 42.076 42.059 0.111 0.000 1.118 5 L HN 0.572 nan 8.230 nan 0.000 0.494 6 H N 4.041 123.184 119.070 0.122 0.000 2.727 6 H HA 0.601 5.156 4.556 -0.002 0.000 0.330 6 H C -1.537 173.840 175.328 0.082 0.000 0.986 6 H CA -0.822 55.281 56.048 0.091 0.000 1.251 6 H CB 1.233 31.023 29.762 0.048 0.000 1.493 6 H HN 0.379 nan 8.280 nan 0.000 0.515 7 V N 4.904 124.903 119.914 0.142 0.000 2.495 7 V HA 0.463 4.581 4.120 -0.004 0.000 0.298 7 V C 0.156 176.084 176.094 -0.275 0.000 1.031 7 V CA -0.662 61.515 62.300 -0.204 0.000 0.871 7 V CB 1.747 33.470 31.823 -0.167 0.000 0.988 7 V HN 0.876 nan 8.190 nan 0.000 0.432 8 T N 4.802 119.074 114.554 -0.471 0.000 2.861 8 T HA 0.722 5.070 4.350 -0.004 0.000 0.287 8 T C -1.130 173.331 174.700 -0.400 0.000 1.003 8 T CA -0.243 61.703 62.100 -0.257 0.000 0.977 8 T CB 0.634 69.436 68.868 -0.111 0.000 0.996 8 T HN 0.255 nan 8.240 nan 0.000 0.448 9 F N 3.092 123.007 119.950 -0.059 0.000 2.399 9 F HA 0.690 5.216 4.527 -0.003 0.000 0.334 9 F C 0.108 175.836 175.800 -0.120 0.000 1.097 9 F CA -0.688 57.247 58.000 -0.108 0.000 1.076 9 F CB 1.723 40.660 39.000 -0.106 0.000 1.162 9 F HN 0.190 nan 8.300 nan 0.000 0.495 10 V N 2.553 122.466 119.914 -0.001 0.000 2.638 10 V HA 0.554 4.672 4.120 -0.004 0.000 0.306 10 V C -0.246 175.617 176.094 -0.385 0.000 1.052 10 V CA -0.852 61.359 62.300 -0.147 0.000 0.885 10 V CB 1.380 33.117 31.823 -0.142 0.000 0.999 10 V HN 1.114 nan 8.190 nan 0.000 0.424 11 C N 2.139 121.142 119.300 -0.495 0.000 3.327 11 C HA 0.656 5.114 4.460 -0.004 0.000 0.366 11 C C 1.619 176.280 174.990 -0.547 0.000 2.438 11 C CA 0.316 58.779 59.018 -0.925 0.000 1.438 11 C CB 1.244 28.791 27.740 -0.322 0.000 2.876 11 C HN 0.718 nan 8.230 nan 0.000 0.483 12 T N 0.531 115.014 114.554 -0.119 0.000 2.866 12 T HA 0.191 4.539 4.350 -0.004 0.000 0.250 12 T C 1.684 176.427 174.700 0.072 0.000 1.033 12 T CA 1.659 63.805 62.100 0.077 0.000 1.145 12 T CB -0.709 68.278 68.868 0.198 0.000 0.866 12 T HN 1.030 nan 8.240 nan 0.000 0.434 13 G N 0.355 109.212 108.800 0.095 0.000 2.887 13 G HA2 0.062 4.020 3.960 -0.004 0.000 0.211 13 G HA3 0.062 4.020 3.960 -0.004 0.000 0.211 13 G C 0.512 175.492 174.900 0.132 0.000 1.152 13 G CA 0.055 45.279 45.100 0.208 0.000 0.769 13 G HN 0.626 nan 8.290 nan 0.000 0.541 14 N N -0.220 118.503 118.700 0.038 0.000 2.725 14 N HA -0.197 4.540 4.740 -0.004 0.000 0.249 14 N C 1.094 176.648 175.510 0.073 0.000 1.103 14 N CA 0.809 53.891 53.050 0.052 0.000 0.707 14 N CB -0.737 37.812 38.487 0.103 0.000 1.043 14 N HN 0.609 nan 8.380 nan 0.000 0.553 15 I N -5.557 114.995 120.570 -0.030 0.000 4.526 15 I HA 0.284 4.452 4.170 -0.004 0.000 0.330 15 I C 1.231 177.326 176.117 -0.036 0.000 1.323 15 I CA -0.444 60.819 61.300 -0.062 0.000 1.218 15 I CB 0.324 38.195 38.000 -0.214 0.000 1.233 15 I HN 0.096 nan 8.210 nan 0.000 0.430 16 C N 0.743 120.029 119.300 -0.022 0.000 3.164 16 C HA 0.328 4.785 4.460 -0.004 0.000 0.184 16 C C 2.576 177.540 174.990 -0.044 0.000 2.500 16 C CA 0.079 59.121 59.018 0.040 0.000 1.179 16 C CB -0.229 27.550 27.740 0.065 0.000 1.239 16 C HN 0.298 nan 8.230 nan 0.000 0.738 17 R N 2.236 122.693 120.500 -0.072 0.000 2.082 17 R HA -0.153 4.185 4.340 -0.004 0.000 0.234 17 R C 2.370 178.587 176.300 -0.138 0.000 1.136 17 R CA 2.301 58.342 56.100 -0.099 0.000 0.935 17 R CB -0.617 29.647 30.300 -0.060 0.000 0.842 17 R HN 0.735 nan 8.270 nan 0.000 0.430 18 S N 0.547 116.174 115.700 -0.122 0.000 2.368 18 S HA -0.019 4.449 4.470 -0.004 0.000 0.224 18 S C -0.851 173.645 174.600 -0.174 0.000 1.029 18 S CA 0.850 58.983 58.200 -0.111 0.000 0.988 18 S CB -1.130 62.044 63.200 -0.042 0.000 0.838 18 S HN 0.185 nan 8.310 nan 0.000 0.462 19 P HA -0.033 nan 4.420 nan 0.000 0.219 19 P C 1.626 178.766 177.300 -0.267 0.000 1.150 19 P CA 1.056 63.932 63.100 -0.373 0.000 0.814 19 P CB -0.195 30.988 31.700 -0.863 0.000 0.787 20 M N -0.246 119.222 119.600 -0.220 0.000 2.086 20 M HA -0.116 4.361 4.480 -0.004 0.000 0.261 20 M C 2.387 178.498 176.300 -0.315 0.000 1.067 20 M CA 2.173 57.366 55.300 -0.178 0.000 1.116 20 M CB -0.864 31.678 32.600 -0.097 0.000 1.348 20 M HN -0.079 nan 8.290 nan 0.000 0.407 21 A N -0.199 122.335 122.820 -0.477 0.000 1.933 21 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 21 A C 2.007 179.005 177.584 -0.975 0.000 1.175 21 A CA 1.848 53.372 52.037 -0.856 0.000 0.628 21 A CB -0.783 17.480 19.000 -1.229 0.000 0.814 21 A HN 0.574 nan 8.150 nan 0.000 0.444 22 E N 0.020 119.824 120.200 -0.660 0.000 2.017 22 E HA -0.253 4.094 4.350 -0.004 0.000 0.193 22 E C 1.728 178.329 176.600 0.002 0.000 0.997 22 E CA 1.502 57.818 56.400 -0.139 0.000 0.804 22 E CB -0.117 29.644 29.700 0.102 0.000 0.757 22 E HN 0.357 nan 8.360 nan 0.000 0.448 23 K N 0.290 120.674 120.400 -0.026 0.000 2.063 23 K HA -0.141 4.177 4.320 -0.004 0.000 0.208 23 K C 2.206 178.865 176.600 0.097 0.000 1.048 23 K CA 1.448 57.776 56.287 0.068 0.000 0.928 23 K CB -0.562 31.984 32.500 0.076 0.000 0.713 23 K HN 0.333 nan 8.250 nan 0.000 0.442 24 M N -0.437 119.099 119.600 -0.108 0.000 2.067 24 M HA -0.139 4.339 4.480 -0.004 0.000 0.260 24 M C 2.160 178.537 176.300 0.128 0.000 1.069 24 M CA 1.522 56.666 55.300 -0.261 0.000 1.117 24 M CB -0.392 31.861 32.600 -0.579 0.000 1.334 24 M HN -0.024 nan 8.290 nan 0.000 0.407 25 F N 1.026 120.929 119.950 -0.079 0.000 2.186 25 F HA -0.068 4.457 4.527 -0.002 0.000 0.299 25 F C 2.376 178.259 175.800 0.139 0.000 1.090 25 F CA 1.198 59.226 58.000 0.046 0.000 1.307 25 F CB -0.616 38.435 39.000 0.085 0.000 1.019 25 F HN 0.053 nan 8.300 nan 0.000 0.489 26 A N -0.314 122.584 122.820 0.129 0.000 1.902 26 A HA -0.258 4.059 4.320 -0.004 0.000 0.217 26 A C 2.118 179.733 177.584 0.052 0.000 1.181 26 A CA 1.835 53.895 52.037 0.038 0.000 0.623 26 A CB -0.957 18.111 19.000 0.113 0.000 0.818 26 A HN 0.465 nan 8.150 nan 0.000 0.443 27 Q N -0.158 119.747 119.800 0.176 0.000 2.079 27 Q HA -0.171 4.167 4.340 -0.004 0.000 0.200 27 Q C 2.096 178.243 176.000 0.244 0.000 0.974 27 Q CA 2.170 58.093 55.803 0.200 0.000 0.840 27 Q CB -0.446 28.506 28.738 0.356 0.000 0.898 27 Q HN 0.756 nan 8.270 nan 0.000 0.430 28 Q N -0.543 119.452 119.800 0.325 0.000 2.124 28 Q HA -0.109 4.229 4.340 -0.004 0.000 0.202 28 Q C 2.082 178.220 176.000 0.230 0.000 0.977 28 Q CA 1.393 57.401 55.803 0.342 0.000 0.850 28 Q CB -0.085 28.925 28.738 0.453 0.000 0.901 28 Q HN 0.394 nan 8.270 nan 0.000 0.429 29 L N 0.017 121.271 121.223 0.051 0.000 2.093 29 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 29 L C 2.432 179.305 176.870 0.004 0.000 1.085 29 L CA 1.044 55.867 54.840 -0.028 0.000 0.755 29 L CB -0.291 41.621 42.059 -0.246 0.000 0.904 29 L HN 0.162 nan 8.230 nan 0.000 0.435 30 R N -1.081 119.410 120.500 -0.016 0.000 2.081 30 R HA -0.152 4.186 4.340 -0.004 0.000 0.235 30 R C 2.273 178.531 176.300 -0.071 0.000 1.131 30 R CA 1.079 57.140 56.100 -0.066 0.000 0.960 30 R CB -0.500 29.725 30.300 -0.125 0.000 0.856 30 R HN 0.446 nan 8.270 nan 0.000 0.436 31 H N 0.445 119.519 119.070 0.007 0.000 2.456 31 H HA -0.023 4.531 4.556 -0.004 0.000 0.296 31 H C 1.744 177.070 175.328 -0.004 0.000 1.079 31 H CA 1.213 57.260 56.048 -0.001 0.000 1.322 31 H CB 0.144 29.905 29.762 -0.002 0.000 1.388 31 H HN 0.171 nan 8.280 nan 0.000 0.538 32 R N -0.275 120.293 120.500 0.112 0.000 2.310 32 R HA 0.075 4.413 4.340 -0.004 0.000 0.202 32 R C 1.057 177.380 176.300 0.038 0.000 0.933 32 R CA 0.479 56.616 56.100 0.062 0.000 1.054 32 R CB 0.535 30.871 30.300 0.060 0.000 0.985 32 R HN 0.309 nan 8.270 nan 0.000 0.489 33 G N 1.307 110.121 108.800 0.023 0.000 2.176 33 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.252 33 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.252 33 G C 0.334 175.237 174.900 0.004 0.000 1.024 33 G CA -0.062 45.042 45.100 0.006 0.000 0.755 33 G HN 0.324 nan 8.290 nan 0.000 0.507 34 L N -0.132 121.093 121.223 0.003 0.000 2.959 34 L HA 0.323 4.660 4.340 -0.004 0.000 0.259 34 L C 2.442 179.302 176.870 -0.017 0.000 1.185 34 L CA 0.440 55.280 54.840 -0.001 0.000 0.998 34 L CB 0.264 42.330 42.059 0.012 0.000 1.337 34 L HN 0.257 nan 8.230 nan 0.000 0.555 35 G N -0.169 108.618 108.800 -0.022 0.000 2.448 35 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.219 35 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.219 35 G C 1.010 175.901 174.900 -0.016 0.000 1.127 35 G CA 0.663 45.747 45.100 -0.026 0.000 0.766 35 G HN 0.265 nan 8.290 nan 0.000 0.552 36 D N 0.395 120.788 120.400 -0.012 0.000 2.305 36 D HA 0.139 4.777 4.640 -0.004 0.000 0.206 36 D C 2.520 178.817 176.300 -0.005 0.000 0.974 36 D CA 0.797 54.792 54.000 -0.009 0.000 0.871 36 D CB 0.114 40.909 40.800 -0.009 0.000 0.947 36 D HN 0.334 nan 8.370 nan 0.000 0.516 37 A N 0.135 122.955 122.820 -0.001 0.000 2.132 37 A HA 0.206 4.524 4.320 -0.004 0.000 0.213 37 A C 0.781 178.376 177.584 0.020 0.000 1.154 37 A CA 0.248 52.288 52.037 0.005 0.000 0.753 37 A CB 0.578 19.580 19.000 0.004 0.000 0.826 37 A HN 0.036 nan 8.150 nan 0.000 0.469 38 V N 0.225 120.152 119.914 0.021 0.000 2.577 38 V HA 0.387 4.505 4.120 -0.004 0.000 0.303 38 V C -0.228 175.898 176.094 0.055 0.000 1.042 38 V CA -0.843 61.491 62.300 0.055 0.000 0.872 38 V CB 1.729 33.585 31.823 0.056 0.000 0.998 38 V HN 0.458 nan 8.190 nan 0.000 0.423 39 R N 3.311 123.862 120.500 0.085 0.000 2.265 39 R HA 0.757 5.095 4.340 -0.004 0.000 0.319 39 R C -1.593 174.827 176.300 0.200 0.000 1.006 39 R CA -0.288 55.844 56.100 0.053 0.000 0.880 39 R CB 1.601 31.834 30.300 -0.113 0.000 1.077 39 R HN 0.551 nan 8.270 nan 0.000 0.454 40 V N 4.319 124.348 119.914 0.192 0.000 2.487 40 V HA 0.455 4.573 4.120 -0.004 0.000 0.298 40 V C 0.077 176.354 176.094 0.305 0.000 1.028 40 V CA -0.551 61.931 62.300 0.304 0.000 0.860 40 V CB 1.632 33.655 31.823 0.333 0.000 0.991 40 V HN 1.065 nan 8.190 nan 0.000 0.427 41 T N 0.773 115.556 114.554 0.381 0.000 2.696 41 T HA 0.905 5.253 4.350 -0.004 0.000 0.291 41 T C -0.415 174.512 174.700 0.378 0.000 1.095 41 T CA -0.319 62.002 62.100 0.367 0.000 1.026 41 T CB 2.159 71.273 68.868 0.411 0.000 1.390 41 T HN 1.071 nan 8.240 nan 0.000 0.513 42 S N -0.800 115.106 115.700 0.342 0.000 2.565 42 S HA 0.892 5.359 4.470 -0.004 0.000 0.269 42 S C -1.010 173.642 174.600 0.086 0.000 1.153 42 S CA -0.488 57.856 58.200 0.240 0.000 0.835 42 S CB 1.252 64.596 63.200 0.239 0.000 1.122 42 S HN 2.010 nan 8.310 nan 0.000 0.462 43 A N 0.304 123.068 122.820 -0.094 0.000 2.599 43 A HA 0.969 5.286 4.320 -0.004 0.000 0.290 43 A C -0.188 177.299 177.584 -0.162 0.000 1.101 43 A CA -0.454 51.423 52.037 -0.267 0.000 0.674 43 A CB 0.911 19.380 19.000 -0.885 0.000 1.277 43 A HN 1.857 nan 8.150 nan 0.000 0.419 44 G N -1.092 107.637 108.800 -0.119 0.000 2.432 44 G HA2 0.507 4.465 3.960 -0.004 0.000 0.331 44 G HA3 0.507 4.465 3.960 -0.004 0.000 0.331 44 G C 0.774 175.640 174.900 -0.056 0.000 1.170 44 G CA 0.428 45.484 45.100 -0.074 0.000 0.943 44 G HN 1.426 nan 8.290 nan 0.000 0.483 45 T N -0.925 113.610 114.554 -0.030 0.000 2.904 45 T HA 0.158 4.505 4.350 -0.004 0.000 0.267 45 T C 1.319 176.036 174.700 0.029 0.000 1.059 45 T CA 0.953 63.059 62.100 0.010 0.000 1.137 45 T CB -0.125 68.778 68.868 0.059 0.000 0.879 45 T HN 0.719 nan 8.240 nan 0.000 0.467 46 G N 1.566 110.394 108.800 0.047 0.000 2.531 46 G HA2 0.467 4.425 3.960 -0.004 0.000 0.313 46 G HA3 0.467 4.425 3.960 -0.004 0.000 0.313 46 G C -0.050 174.893 174.900 0.073 0.000 1.238 46 G CA -0.656 44.482 45.100 0.063 0.000 0.994 46 G HN 0.468 nan 8.290 nan 0.000 0.493 47 N N -2.125 116.631 118.700 0.092 0.000 2.299 47 N HA -0.012 4.726 4.740 -0.004 0.000 0.246 47 N C 0.764 176.333 175.510 0.098 0.000 1.254 47 N CA -0.525 52.575 53.050 0.083 0.000 0.879 47 N CB 0.127 38.653 38.487 0.065 0.000 1.214 47 N HN 0.695 nan 8.380 nan 0.000 0.510 48 W N 0.894 122.095 121.300 -0.165 0.000 3.077 48 W HA 0.045 4.702 4.660 -0.004 0.000 0.245 48 W C -0.401 175.810 176.519 -0.514 0.000 1.316 48 W CA 0.606 57.749 57.345 -0.336 0.000 1.537 48 W CB 0.208 29.403 29.460 -0.441 0.000 1.131 48 W HN 0.333 nan 8.180 nan 0.000 0.695 49 H N -0.854 118.194 119.070 -0.037 0.000 3.230 49 H HA 0.086 4.640 4.556 -0.004 0.000 0.259 49 H C 0.406 175.688 175.328 -0.077 0.000 1.195 49 H CA -0.123 55.859 56.048 -0.109 0.000 1.112 49 H CB -0.048 29.698 29.762 -0.025 0.000 1.638 49 H HN -0.309 nan 8.280 nan 0.000 0.624 50 V N 1.666 121.590 119.914 0.016 0.000 2.555 50 V HA 0.070 4.188 4.120 -0.004 0.000 0.299 50 V C 1.534 177.615 176.094 -0.022 0.000 1.012 50 V CA 1.835 64.137 62.300 0.003 0.000 1.180 50 V CB 0.001 31.820 31.823 -0.007 0.000 0.887 50 V HN 0.865 nan 8.190 nan 0.000 0.476 51 G N 3.734 112.521 108.800 -0.023 0.000 2.213 51 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.236 51 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.236 51 G C 0.355 175.237 174.900 -0.030 0.000 0.991 51 G CA 0.098 45.177 45.100 -0.036 0.000 0.629 51 G HN 0.752 nan 8.290 nan 0.000 0.517 52 S N 0.685 116.383 115.700 -0.005 0.000 2.592 52 S HA 0.522 4.989 4.470 -0.004 0.000 0.271 52 S C 1.296 175.915 174.600 0.031 0.000 1.326 52 S CA -0.109 58.099 58.200 0.014 0.000 1.024 52 S CB 1.046 64.271 63.200 0.042 0.000 0.921 52 S HN 1.343 nan 8.310 nan 0.000 0.527 53 C N 1.079 120.406 119.300 0.044 0.000 2.560 53 C HA 0.835 5.293 4.460 -0.004 0.000 0.334 53 C C 1.032 176.111 174.990 0.149 0.000 1.404 53 C CA -1.168 57.905 59.018 0.093 0.000 2.410 53 C CB -1.078 26.698 27.740 0.060 0.000 2.268 53 C HN 0.895 nan 8.230 nan 0.000 0.673 54 A N 0.560 123.493 122.820 0.190 0.000 2.406 54 A HA 0.304 4.622 4.320 -0.004 0.000 0.243 54 A C 0.515 178.126 177.584 0.046 0.000 1.082 54 A CA 0.048 52.142 52.037 0.095 0.000 0.786 54 A CB -0.061 18.943 19.000 0.007 0.000 1.029 54 A HN 0.998 nan 8.150 nan 0.000 0.495 55 D N 0.738 121.164 120.400 0.043 0.000 2.493 55 D HA -0.089 4.549 4.640 -0.004 0.000 0.240 55 D C 1.219 177.508 176.300 -0.019 0.000 1.142 55 D CA 0.232 54.261 54.000 0.048 0.000 0.872 55 D CB 0.651 41.551 40.800 0.168 0.000 1.173 55 D HN 0.690 nan 8.370 nan 0.000 0.467 56 E N 4.551 124.720 120.200 -0.053 0.000 2.169 56 E HA -0.283 4.065 4.350 -0.004 0.000 0.202 56 E C 1.340 177.836 176.600 -0.173 0.000 1.016 56 E CA 1.404 57.750 56.400 -0.089 0.000 0.817 56 E CB 0.135 29.784 29.700 -0.085 0.000 0.736 56 E HN 0.516 nan 8.360 nan 0.000 0.462 57 R N 0.036 120.327 120.500 -0.348 0.000 2.148 57 R HA 0.075 4.413 4.340 -0.004 0.000 0.223 57 R C 2.473 178.489 176.300 -0.473 0.000 1.088 57 R CA 1.121 56.838 56.100 -0.638 0.000 0.985 57 R CB -0.369 29.087 30.300 -1.407 0.000 0.880 57 R HN 0.213 nan 8.270 nan 0.000 0.451 58 A N 1.153 123.871 122.820 -0.171 0.000 1.897 58 A HA 0.002 4.320 4.320 -0.004 0.000 0.215 58 A C 2.337 179.966 177.584 0.075 0.000 1.181 58 A CA 1.457 53.599 52.037 0.175 0.000 0.620 58 A CB -0.762 18.377 19.000 0.231 0.000 0.821 58 A HN 0.341 nan 8.150 nan 0.000 0.443 59 A N -0.391 122.440 122.820 0.017 0.000 1.933 59 A HA 0.143 4.461 4.320 -0.004 0.000 0.218 59 A C 2.370 179.961 177.584 0.012 0.000 1.175 59 A CA 1.851 53.903 52.037 0.025 0.000 0.628 59 A CB -1.325 17.683 19.000 0.014 0.000 0.814 59 A HN 0.695 nan 8.150 nan 0.000 0.444 60 G N -0.487 108.291 108.800 -0.036 0.000 2.446 60 G HA2 -0.138 3.820 3.960 -0.004 0.000 0.217 60 G HA3 -0.138 3.820 3.960 -0.004 0.000 0.217 60 G C 1.492 176.379 174.900 -0.022 0.000 1.168 60 G CA 1.340 46.411 45.100 -0.048 0.000 0.771 60 G HN 0.329 nan 8.290 nan 0.000 0.551 61 V N 0.798 120.722 119.914 0.015 0.000 2.453 61 V HA -0.046 4.072 4.120 -0.004 0.000 0.247 61 V C 2.888 179.011 176.094 0.048 0.000 1.048 61 V CA 1.101 63.428 62.300 0.045 0.000 1.049 61 V CB -0.366 31.545 31.823 0.148 0.000 0.672 61 V HN 0.320 nan 8.190 nan 0.000 0.457 62 L N -0.158 121.128 121.223 0.105 0.000 2.012 62 L HA -0.229 4.109 4.340 -0.004 0.000 0.210 62 L C 2.768 179.750 176.870 0.186 0.000 1.073 62 L CA 2.154 57.104 54.840 0.184 0.000 0.748 62 L CB -0.599 41.565 42.059 0.175 0.000 0.891 62 L HN 0.270 nan 8.230 nan 0.000 0.431 63 R N 0.289 120.844 120.500 0.092 0.000 2.096 63 R HA -0.170 4.168 4.340 -0.004 0.000 0.235 63 R C 2.226 178.518 176.300 -0.014 0.000 1.127 63 R CA 1.376 57.506 56.100 0.049 0.000 0.968 63 R CB -0.245 30.064 30.300 0.015 0.000 0.861 63 R HN 0.347 nan 8.270 nan 0.000 0.440 64 A N -0.029 122.740 122.820 -0.084 0.000 2.125 64 A HA -0.140 4.177 4.320 -0.004 0.000 0.219 64 A C 1.116 178.460 177.584 -0.401 0.000 1.156 64 A CA 1.170 53.065 52.037 -0.236 0.000 0.671 64 A CB -0.379 18.442 19.000 -0.298 0.000 0.794 64 A HN 0.469 nan 8.150 nan 0.000 0.459 65 H N -1.941 117.061 119.070 -0.113 0.000 2.672 65 H HA 0.284 4.838 4.556 -0.003 0.000 0.277 65 H C 1.484 176.842 175.328 0.050 0.000 1.074 65 H CA 0.514 56.529 56.048 -0.055 0.000 1.173 65 H CB 0.353 29.959 29.762 -0.261 0.000 1.558 65 H HN 0.600 nan 8.280 nan 0.000 0.539 66 G N 0.840 109.688 108.800 0.079 0.000 2.143 66 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.249 66 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.249 66 G C -0.353 174.507 174.900 -0.066 0.000 0.981 66 G CA -0.070 45.020 45.100 -0.018 0.000 0.665 66 G HN 0.328 nan 8.290 nan 0.000 0.528 67 Y N 0.390 120.768 120.300 0.131 0.000 2.403 67 Y HA 0.547 5.095 4.550 -0.003 0.000 0.323 67 Y C -1.586 174.372 175.900 0.095 0.000 1.226 67 Y CA -2.217 55.967 58.100 0.141 0.000 1.235 67 Y CB 0.982 39.559 38.460 0.194 0.000 1.248 67 Y HN -0.022 nan 8.280 nan 0.000 0.489 68 P HA 0.074 nan 4.420 nan 0.000 0.272 68 P C 0.326 177.717 177.300 0.152 0.000 1.230 68 P CA 0.142 63.335 63.100 0.155 0.000 0.788 68 P CB 0.739 32.519 31.700 0.132 0.000 0.949 69 T N -4.266 110.354 114.554 0.110 0.000 2.986 69 T HA 0.118 4.466 4.350 -0.004 0.000 0.264 69 T C 0.242 175.006 174.700 0.106 0.000 0.964 69 T CA -0.201 61.957 62.100 0.097 0.000 0.895 69 T CB -0.365 68.547 68.868 0.074 0.000 1.163 69 T HN 0.126 nan 8.240 nan 0.000 0.517 70 D N 2.825 123.287 120.400 0.103 0.000 2.533 70 D HA 0.125 4.763 4.640 -0.004 0.000 0.236 70 D C -0.263 176.147 176.300 0.183 0.000 1.137 70 D CA 1.012 55.077 54.000 0.109 0.000 0.867 70 D CB 0.274 41.120 40.800 0.077 0.000 1.170 70 D HN 0.520 nan 8.370 nan 0.000 0.474 71 H N 1.478 120.569 119.070 0.035 0.000 3.094 71 H HA 0.300 4.853 4.556 -0.005 0.000 0.346 71 H C -1.419 173.927 175.328 0.030 0.000 1.238 71 H CA -0.713 55.357 56.048 0.037 0.000 1.209 71 H CB 1.769 31.553 29.762 0.037 0.000 1.911 71 H HN 0.386 nan 8.280 nan 0.000 0.540 72 R N 3.276 123.384 120.500 -0.653 0.000 2.467 72 R HA 0.542 4.880 4.340 -0.004 0.000 0.299 72 R C -1.063 174.874 176.300 -0.605 0.000 1.120 72 R CA -0.442 55.404 56.100 -0.423 0.000 0.940 72 R CB 0.966 31.148 30.300 -0.195 0.000 1.161 72 R HN 0.616 nan 8.270 nan 0.000 0.506 73 A N 2.856 125.456 122.820 -0.366 0.000 2.531 73 A HA 0.486 4.804 4.320 -0.004 0.000 0.236 73 A C -0.299 177.258 177.584 -0.044 0.000 1.062 73 A CA 0.511 52.502 52.037 -0.077 0.000 0.760 73 A CB 0.394 19.461 19.000 0.111 0.000 0.995 73 A HN 0.855 nan 8.150 nan 0.000 0.501 74 A N 1.425 124.248 122.820 0.004 0.000 2.587 74 A HA 0.648 4.966 4.320 -0.004 0.000 0.293 74 A C -0.502 177.068 177.584 -0.023 0.000 1.087 74 A CA -0.498 51.545 52.037 0.009 0.000 0.692 74 A CB 0.967 20.000 19.000 0.055 0.000 1.291 74 A HN 1.015 nan 8.150 nan 0.000 0.407 75 Q N 0.885 120.679 119.800 -0.009 0.000 2.227 75 Q HA 0.567 4.905 4.340 -0.004 0.000 0.245 75 Q C -0.739 175.208 176.000 -0.088 0.000 0.926 75 Q CA -0.619 55.164 55.803 -0.032 0.000 0.895 75 Q CB 1.284 30.030 28.738 0.015 0.000 1.230 75 Q HN 0.618 nan 8.270 nan 0.000 0.450 76 V N 3.199 123.037 119.914 -0.127 0.000 2.584 76 V HA 0.184 4.302 4.120 -0.004 0.000 0.303 76 V C 0.777 176.928 176.094 0.095 0.000 1.035 76 V CA 1.221 63.453 62.300 -0.114 0.000 1.172 76 V CB -0.076 31.711 31.823 -0.060 0.000 0.896 76 V HN 0.872 nan 8.190 nan 0.000 0.486 77 G N 3.141 112.148 108.800 0.344 0.000 3.176 77 G HA2 0.421 4.379 3.960 -0.004 0.000 0.272 77 G HA3 0.421 4.379 3.960 -0.004 0.000 0.272 77 G C 0.739 175.742 174.900 0.171 0.000 1.349 77 G CA 0.352 45.590 45.100 0.231 0.000 0.953 77 G HN 0.486 nan 8.290 nan 0.000 0.559 78 T N -0.115 114.491 114.554 0.086 0.000 2.665 78 T HA -0.151 4.196 4.350 -0.004 0.000 0.268 78 T C 2.107 176.819 174.700 0.020 0.000 1.035 78 T CA 2.167 64.294 62.100 0.045 0.000 1.151 78 T CB -0.212 68.671 68.868 0.025 0.000 0.862 78 T HN 0.528 nan 8.240 nan 0.000 0.438 79 E N 0.467 120.641 120.200 -0.043 0.000 2.070 79 E HA -0.178 4.170 4.350 -0.004 0.000 0.197 79 E C 1.903 178.439 176.600 -0.107 0.000 1.004 79 E CA 1.632 57.957 56.400 -0.126 0.000 0.805 79 E CB -0.199 29.330 29.700 -0.284 0.000 0.744 79 E HN 0.742 nan 8.360 nan 0.000 0.451 80 H N -0.675 118.450 119.070 0.092 0.000 2.363 80 H HA 0.050 4.603 4.556 -0.005 0.000 0.301 80 H C 1.864 177.176 175.328 -0.027 0.000 1.074 80 H CA 1.290 57.360 56.048 0.038 0.000 1.354 80 H CB -0.105 29.670 29.762 0.022 0.000 1.397 80 H HN 0.121 nan 8.280 nan 0.000 0.516 81 L N 0.163 121.449 121.223 0.106 0.000 2.456 81 L HA -0.009 4.329 4.340 -0.004 0.000 0.224 81 L C 1.909 178.793 176.870 0.022 0.000 1.148 81 L CA 0.517 55.385 54.840 0.046 0.000 0.825 81 L CB -0.155 41.933 42.059 0.048 0.000 0.937 81 L HN 0.329 nan 8.230 nan 0.000 0.450 82 A N -0.236 122.602 122.820 0.031 0.000 2.345 82 A HA 0.502 4.820 4.320 -0.004 0.000 0.225 82 A C 1.138 178.752 177.584 0.050 0.000 1.243 82 A CA 0.093 52.155 52.037 0.041 0.000 0.875 82 A CB -0.193 18.838 19.000 0.052 0.000 0.929 82 A HN 0.218 nan 8.150 nan 0.000 0.502 83 A N -0.097 122.697 122.820 -0.043 0.000 2.366 83 A HA 0.351 4.669 4.320 -0.004 0.000 0.249 83 A C 0.668 178.215 177.584 -0.061 0.000 1.084 83 A CA 0.000 51.920 52.037 -0.194 0.000 0.794 83 A CB 0.249 18.865 19.000 -0.641 0.000 1.034 83 A HN 0.343 nan 8.150 nan 0.000 0.491 84 D N -0.822 119.593 120.400 0.025 0.000 2.269 84 D HA 0.025 4.662 4.640 -0.004 0.000 0.208 84 D C -0.129 176.240 176.300 0.116 0.000 0.963 84 D CA 1.321 55.404 54.000 0.139 0.000 0.864 84 D CB 0.070 41.034 40.800 0.274 0.000 0.936 84 D HN 0.276 nan 8.370 nan 0.000 0.505 85 L N 0.733 121.902 121.223 -0.089 0.000 2.526 85 L HA 0.266 4.604 4.340 -0.004 0.000 0.263 85 L C -1.922 174.728 176.870 -0.366 0.000 0.943 85 L CA -0.525 54.140 54.840 -0.292 0.000 0.859 85 L CB 2.164 43.752 42.059 -0.784 0.000 1.313 85 L HN -0.302 nan 8.230 nan 0.000 0.406 86 L N 6.197 127.250 121.223 -0.284 0.000 2.276 86 L HA 0.511 4.849 4.340 -0.004 0.000 0.286 86 L C -0.595 176.114 176.870 -0.268 0.000 1.024 86 L CA -0.592 54.093 54.840 -0.258 0.000 0.826 86 L CB 1.613 43.585 42.059 -0.145 0.000 1.211 86 L HN 0.359 nan 8.230 nan 0.000 0.422 87 V N 3.448 123.146 119.914 -0.361 0.000 2.334 87 V HA 0.451 4.569 4.120 -0.004 0.000 0.267 87 V C 0.799 176.839 176.094 -0.090 0.000 1.040 87 V CA -0.685 61.452 62.300 -0.273 0.000 0.866 87 V CB 1.240 32.747 31.823 -0.526 0.000 1.019 87 V HN 0.857 nan 8.190 nan 0.000 0.468 88 A N 5.347 128.152 122.820 -0.025 0.000 2.363 88 A HA 0.536 4.854 4.320 -0.004 0.000 0.270 88 A C 1.005 178.657 177.584 0.113 0.000 1.121 88 A CA -0.411 51.658 52.037 0.054 0.000 0.800 88 A CB 0.467 19.508 19.000 0.068 0.000 1.052 88 A HN 0.716 nan 8.150 nan 0.000 0.493 89 L N 1.021 122.364 121.223 0.199 0.000 2.131 89 L HA 0.045 4.383 4.340 -0.004 0.000 0.206 89 L C 0.690 177.672 176.870 0.187 0.000 1.087 89 L CA 1.893 56.848 54.840 0.192 0.000 0.767 89 L CB -1.135 41.011 42.059 0.145 0.000 0.917 89 L HN 0.988 nan 8.230 nan 0.000 0.441 90 D N -2.870 117.683 120.400 0.256 0.000 2.592 90 D HA 0.154 4.791 4.640 -0.004 0.000 0.263 90 D C 1.006 177.238 176.300 -0.115 0.000 1.132 90 D CA -0.733 53.240 54.000 -0.045 0.000 0.996 90 D CB 0.519 41.214 40.800 -0.175 0.000 1.442 90 D HN -0.081 nan 8.370 nan 0.000 0.486 91 R N 0.433 120.853 120.500 -0.132 0.000 2.193 91 R HA -0.150 4.188 4.340 -0.004 0.000 0.229 91 R C 1.135 177.358 176.300 -0.127 0.000 1.110 91 R CA 1.174 57.204 56.100 -0.117 0.000 0.988 91 R CB -0.710 29.526 30.300 -0.106 0.000 0.871 91 R HN 0.595 nan 8.270 nan 0.000 0.458 92 N N 0.792 119.362 118.700 -0.215 0.000 2.171 92 N HA -0.175 4.563 4.740 -0.004 0.000 0.184 92 N C 1.412 176.844 175.510 -0.131 0.000 1.021 92 N CA 1.178 54.110 53.050 -0.197 0.000 0.854 92 N CB -0.127 38.200 38.487 -0.267 0.000 0.994 92 N HN 0.494 nan 8.380 nan 0.000 0.426 93 H N 0.202 119.259 119.070 -0.023 0.000 2.353 93 H HA -0.023 4.530 4.556 -0.006 0.000 0.300 93 H C 2.231 177.540 175.328 -0.032 0.000 1.090 93 H CA 1.353 57.388 56.048 -0.023 0.000 1.327 93 H CB -0.028 29.721 29.762 -0.021 0.000 1.383 93 H HN 0.357 nan 8.280 nan 0.000 0.508 94 A N 1.647 124.502 122.820 0.060 0.000 1.877 94 A HA -0.243 4.074 4.320 -0.004 0.000 0.216 94 A C 2.311 179.890 177.584 -0.008 0.000 1.186 94 A CA 2.032 54.073 52.037 0.006 0.000 0.620 94 A CB -0.444 18.538 19.000 -0.031 0.000 0.822 94 A HN 0.528 nan 8.150 nan 0.000 0.443 95 R N 0.083 120.572 120.500 -0.019 0.000 2.115 95 R HA 0.087 4.425 4.340 -0.004 0.000 0.230 95 R C 1.714 178.011 176.300 -0.006 0.000 1.111 95 R CA 1.646 57.734 56.100 -0.019 0.000 0.976 95 R CB -0.929 29.354 30.300 -0.029 0.000 0.870 95 R HN 0.436 nan 8.270 nan 0.000 0.445 96 L N 0.406 121.634 121.223 0.008 0.000 2.027 96 L HA -0.050 4.288 4.340 -0.004 0.000 0.206 96 L C 2.406 179.285 176.870 0.015 0.000 1.074 96 L CA 1.213 56.063 54.840 0.017 0.000 0.745 96 L CB -0.437 41.646 42.059 0.039 0.000 0.898 96 L HN 0.182 nan 8.230 nan 0.000 0.433 97 L N -0.772 120.460 121.223 0.016 0.000 2.093 97 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 97 L C 2.771 179.640 176.870 -0.002 0.000 1.085 97 L CA 0.797 55.640 54.840 0.005 0.000 0.755 97 L CB -0.419 41.639 42.059 -0.003 0.000 0.904 97 L HN 0.191 nan 8.230 nan 0.000 0.435 98 R N 0.532 121.029 120.500 -0.006 0.000 2.070 98 R HA -0.153 4.185 4.340 -0.004 0.000 0.233 98 R C 2.258 178.555 176.300 -0.005 0.000 1.137 98 R CA 1.578 57.672 56.100 -0.010 0.000 0.945 98 R CB -0.340 29.951 30.300 -0.015 0.000 0.845 98 R HN 0.346 nan 8.270 nan 0.000 0.430 99 Q N -0.500 119.298 119.800 -0.003 0.000 2.364 99 Q HA -0.095 4.242 4.340 -0.004 0.000 0.207 99 Q C 1.365 177.367 176.000 0.002 0.000 0.970 99 Q CA 0.699 56.502 55.803 -0.001 0.000 0.888 99 Q CB -0.012 28.725 28.738 -0.002 0.000 0.951 99 Q HN 0.181 nan 8.270 nan 0.000 0.469 100 L N -1.030 120.196 121.223 0.004 0.000 2.492 100 L HA 0.121 4.459 4.340 -0.004 0.000 0.223 100 L C 1.110 177.985 176.870 0.007 0.000 1.132 100 L CA 1.760 56.605 54.840 0.008 0.000 0.850 100 L CB 0.141 42.207 42.059 0.011 0.000 0.966 100 L HN 0.278 nan 8.230 nan 0.000 0.454 101 G N -1.802 107.000 108.800 0.004 0.000 2.205 101 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.180 101 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.180 101 G C 0.048 174.950 174.900 0.004 0.000 1.004 101 G CA -0.044 45.058 45.100 0.005 0.000 0.670 101 G HN 0.101 nan 8.290 nan 0.000 0.496 102 V N 3.790 123.705 119.914 0.001 0.000 2.455 102 V HA 0.421 4.539 4.120 -0.004 0.000 0.273 102 V C 0.986 177.077 176.094 -0.005 0.000 1.045 102 V CA -0.542 61.757 62.300 -0.003 0.000 0.976 102 V CB 1.347 33.164 31.823 -0.010 0.000 0.993 102 V HN 0.526 nan 8.190 nan 0.000 0.475 103 E N 5.217 125.417 120.200 -0.000 0.000 2.418 103 E HA 0.106 4.454 4.350 -0.004 0.000 0.261 103 E C 1.236 177.832 176.600 -0.006 0.000 1.070 103 E CA 0.329 56.729 56.400 -0.000 0.000 0.931 103 E CB 1.123 30.827 29.700 0.007 0.000 0.954 103 E HN 0.574 nan 8.360 nan 0.000 0.439 104 A N 3.609 126.423 122.820 -0.009 0.000 1.927 104 A HA -0.243 4.075 4.320 -0.004 0.000 0.220 104 A C 2.285 179.860 177.584 -0.016 0.000 1.185 104 A CA 2.864 54.891 52.037 -0.018 0.000 0.639 104 A CB -1.066 17.922 19.000 -0.019 0.000 0.820 104 A HN 0.863 nan 8.150 nan 0.000 0.451 105 A N -0.838 121.984 122.820 0.003 0.000 2.019 105 A HA -0.133 4.185 4.320 -0.004 0.000 0.219 105 A C 2.131 179.733 177.584 0.030 0.000 1.164 105 A CA 1.512 53.563 52.037 0.024 0.000 0.644 105 A CB -0.344 18.684 19.000 0.048 0.000 0.805 105 A HN 0.567 nan 8.150 nan 0.000 0.449 106 R N -1.210 119.295 120.500 0.009 0.000 2.334 106 R HA 0.226 4.563 4.340 -0.004 0.000 0.216 106 R C -0.843 175.419 176.300 -0.064 0.000 0.905 106 R CA 0.028 56.121 56.100 -0.011 0.000 1.064 106 R CB 0.594 30.894 30.300 0.001 0.000 1.046 106 R HN 0.256 nan 8.270 nan 0.000 0.508 107 V N 1.780 121.659 119.914 -0.059 0.000 2.349 107 V HA 0.384 4.502 4.120 -0.004 0.000 0.284 107 V C -0.268 175.776 176.094 -0.084 0.000 1.014 107 V CA -0.692 61.564 62.300 -0.073 0.000 0.826 107 V CB 1.504 33.297 31.823 -0.050 0.000 1.009 107 V HN 0.143 nan 8.190 nan 0.000 0.431 108 R N 4.130 124.572 120.500 -0.097 0.000 2.628 108 R HA 0.640 4.978 4.340 -0.004 0.000 0.288 108 R C -0.820 175.443 176.300 -0.061 0.000 0.980 108 R CA -0.870 55.164 56.100 -0.110 0.000 0.891 108 R CB 2.662 32.874 30.300 -0.147 0.000 1.188 108 R HN 0.569 nan 8.270 nan 0.000 0.450 109 M N 2.979 122.522 119.600 -0.096 0.000 2.217 109 M HA -0.004 4.474 4.480 -0.004 0.000 0.354 109 M C 1.475 177.789 176.300 0.023 0.000 1.225 109 M CA -0.114 55.160 55.300 -0.043 0.000 1.137 109 M CB 0.815 33.364 32.600 -0.085 0.000 1.576 109 M HN 0.544 nan 8.290 nan 0.000 0.461 110 L N 4.235 125.514 121.223 0.093 0.000 1.997 110 L HA -0.232 4.106 4.340 -0.004 0.000 0.216 110 L C 2.085 179.051 176.870 0.160 0.000 1.074 110 L CA 2.182 57.127 54.840 0.176 0.000 0.763 110 L CB -0.421 41.702 42.059 0.108 0.000 0.890 110 L HN 0.648 nan 8.230 nan 0.000 0.434 111 R N -0.480 120.046 120.500 0.043 0.000 2.328 111 R HA -0.056 4.282 4.340 -0.004 0.000 0.207 111 R C 2.181 178.459 176.300 -0.036 0.000 1.056 111 R CA 0.944 57.050 56.100 0.011 0.000 1.016 111 R CB -0.589 29.703 30.300 -0.012 0.000 0.872 111 R HN 0.702 nan 8.270 nan 0.000 0.471 112 S N -0.235 115.388 115.700 -0.128 0.000 2.515 112 S HA -0.045 4.423 4.470 -0.004 0.000 0.231 112 S C 1.370 175.755 174.600 -0.358 0.000 0.987 112 S CA 0.550 58.582 58.200 -0.280 0.000 0.936 112 S CB -0.187 62.752 63.200 -0.434 0.000 0.766 112 S HN 0.258 nan 8.310 nan 0.000 0.528 113 F N 1.767 121.679 119.950 -0.062 0.000 2.776 113 F HA 0.323 4.847 4.527 -0.005 0.000 0.300 113 F C 1.146 176.935 175.800 -0.018 0.000 1.116 113 F CA -0.400 57.573 58.000 -0.044 0.000 1.375 113 F CB 0.050 39.001 39.000 -0.083 0.000 1.109 113 F HN 0.185 nan 8.300 nan 0.000 0.585 114 D N 2.795 123.258 120.400 0.106 0.000 2.425 114 D HA -0.008 4.630 4.640 -0.004 0.000 0.247 114 D C -1.442 174.890 176.300 0.053 0.000 1.147 114 D CA -1.689 52.351 54.000 0.067 0.000 0.879 114 D CB 1.325 42.143 40.800 0.030 0.000 1.179 114 D HN 0.016 nan 8.370 nan 0.000 0.456 115 P HA -0.123 nan 4.420 nan 0.000 0.223 115 P C 0.610 177.928 177.300 0.030 0.000 1.144 115 P CA 0.888 64.018 63.100 0.050 0.000 0.783 115 P CB 0.281 32.014 31.700 0.055 0.000 0.771 116 R N -0.610 119.904 120.500 0.023 0.000 2.334 116 R HA 0.188 4.526 4.340 -0.004 0.000 0.216 116 R C 1.156 177.461 176.300 0.009 0.000 0.905 116 R CA -0.119 55.990 56.100 0.015 0.000 1.064 116 R CB -0.016 30.293 30.300 0.014 0.000 1.046 116 R HN 0.054 nan 8.270 nan 0.000 0.508 117 S N 0.256 115.958 115.700 0.003 0.000 2.562 117 S HA 0.326 4.794 4.470 -0.004 0.000 0.281 117 S C 0.497 175.092 174.600 -0.008 0.000 1.333 117 S CA -0.447 57.748 58.200 -0.008 0.000 1.052 117 S CB 0.883 64.061 63.200 -0.037 0.000 0.884 117 S HN 0.358 nan 8.310 nan 0.000 0.506 118 G N 2.111 110.913 108.800 0.005 0.000 2.642 118 G HA2 0.355 4.312 3.960 -0.004 0.000 0.291 118 G HA3 0.355 4.312 3.960 -0.004 0.000 0.291 118 G C 0.865 175.767 174.900 0.003 0.000 1.345 118 G CA -0.264 44.842 45.100 0.010 0.000 1.043 118 G HN 0.689 nan 8.290 nan 0.000 0.528 119 T N -0.201 114.359 114.554 0.011 0.000 2.849 119 T HA -0.135 4.213 4.350 -0.004 0.000 0.270 119 T C 0.922 175.627 174.700 0.010 0.000 1.066 119 T CA 1.078 63.177 62.100 -0.001 0.000 1.130 119 T CB -0.283 68.590 68.868 0.009 0.000 0.864 119 T HN 0.467 nan 8.240 nan 0.000 0.481 120 H N 1.492 120.534 119.070 -0.047 0.000 2.761 120 H HA 0.592 5.147 4.556 -0.002 0.000 0.284 120 H C -0.463 174.834 175.328 -0.052 0.000 1.105 120 H CA -0.785 55.235 56.048 -0.047 0.000 1.352 120 H CB 0.160 29.899 29.762 -0.037 0.000 1.423 120 H HN 0.178 nan 8.280 nan 0.000 0.464 121 A N 6.664 129.288 122.820 -0.325 0.000 2.401 121 A HA 0.343 4.660 4.320 -0.004 0.000 0.259 121 A C 0.080 177.529 177.584 -0.225 0.000 1.103 121 A CA -0.570 51.336 52.037 -0.218 0.000 0.789 121 A CB 0.260 19.131 19.000 -0.214 0.000 1.035 121 A HN 0.779 nan 8.150 nan 0.000 0.491 122 L N 1.941 123.134 121.223 -0.050 0.000 2.399 122 L HA 0.284 4.622 4.340 -0.004 0.000 0.266 122 L C -0.109 176.746 176.870 -0.025 0.000 1.114 122 L CA -0.882 53.965 54.840 0.010 0.000 0.804 122 L CB 0.662 42.746 42.059 0.042 0.000 1.146 122 L HN 0.611 nan 8.230 nan 0.000 0.451 123 D N 0.729 121.123 120.400 -0.011 0.000 2.313 123 D HA 0.274 4.912 4.640 -0.004 0.000 0.247 123 D C -0.465 175.828 176.300 -0.012 0.000 1.094 123 D CA -0.185 53.803 54.000 -0.021 0.000 0.925 123 D CB 1.996 42.779 40.800 -0.028 0.000 1.188 123 D HN 0.002 nan 8.370 nan 0.000 0.430 124 V N 2.621 122.532 119.914 -0.007 0.000 2.370 124 V HA 0.091 4.209 4.120 -0.004 0.000 0.279 124 V C 0.437 176.524 176.094 -0.012 0.000 1.029 124 V CA -0.728 61.563 62.300 -0.015 0.000 0.870 124 V CB 1.316 33.128 31.823 -0.018 0.000 0.984 124 V HN 0.331 nan 8.190 nan 0.000 0.451 125 E N 2.576 122.761 120.200 -0.025 0.000 2.373 125 E HA 0.111 4.459 4.350 -0.004 0.000 0.267 125 E C -0.394 176.185 176.600 -0.036 0.000 1.032 125 E CA -0.340 56.047 56.400 -0.022 0.000 0.889 125 E CB 0.984 30.670 29.700 -0.023 0.000 0.984 125 E HN 0.705 nan 8.360 nan 0.000 0.425 126 D N 3.091 123.491 120.400 -0.000 0.000 2.371 126 D HA 0.046 4.683 4.640 -0.004 0.000 0.256 126 D C -1.505 174.769 176.300 -0.043 0.000 1.193 126 D CA -1.513 52.490 54.000 0.004 0.000 0.881 126 D CB 0.849 41.708 40.800 0.097 0.000 1.143 126 D HN 0.099 nan 8.370 nan 0.000 0.473 127 P HA -0.052 nan 4.420 nan 0.000 0.251 127 P C 1.146 178.304 177.300 -0.236 0.000 1.223 127 P CA -0.007 62.839 63.100 -0.423 0.000 0.796 127 P CB 0.078 31.114 31.700 -1.106 0.000 1.068 128 Y N 1.628 121.829 120.300 -0.166 0.000 2.062 128 Y HA -0.269 4.279 4.550 -0.002 0.000 0.276 128 Y C 1.351 177.188 175.900 -0.105 0.000 1.189 128 Y CA 1.970 60.029 58.100 -0.069 0.000 1.130 128 Y CB -1.094 37.230 38.460 -0.227 0.000 0.959 128 Y HN -0.103 nan 8.280 nan 0.000 0.499 129 Y N 0.011 120.364 120.300 0.088 0.000 2.495 129 Y HA 0.289 4.836 4.550 -0.005 0.000 0.293 129 Y C 1.280 177.196 175.900 0.026 0.000 1.186 129 Y CA -0.133 57.975 58.100 0.014 0.000 1.266 129 Y CB -0.366 38.146 38.460 0.087 0.000 1.101 129 Y HN 0.076 nan 8.280 nan 0.000 0.517 130 G N -0.383 108.505 108.800 0.147 0.000 2.857 130 G HA2 0.314 4.272 3.960 -0.004 0.000 0.217 130 G HA3 0.314 4.272 3.960 -0.004 0.000 0.217 130 G C -0.782 174.221 174.900 0.172 0.000 1.357 130 G CA -0.482 44.700 45.100 0.136 0.000 1.033 130 G HN 0.145 nan 8.290 nan 0.000 0.571 131 D N -3.011 117.498 120.400 0.181 0.000 2.621 131 D HA 0.131 4.768 4.640 -0.004 0.000 0.255 131 D C 1.326 177.801 176.300 0.291 0.000 1.122 131 D CA -0.363 53.764 54.000 0.211 0.000 1.096 131 D CB 0.300 41.215 40.800 0.191 0.000 1.282 131 D HN 0.514 nan 8.370 nan 0.000 0.619 132 H N -0.801 118.333 119.070 0.108 0.000 2.426 132 H HA -0.148 4.406 4.556 -0.003 0.000 0.298 132 H C 1.529 176.963 175.328 0.177 0.000 1.107 132 H CA 1.981 58.091 56.048 0.103 0.000 1.298 132 H CB -0.721 29.043 29.762 0.003 0.000 1.377 132 H HN 0.321 nan 8.280 nan 0.000 0.519 133 S N 0.456 115.775 115.700 -0.636 0.000 2.383 133 S HA -0.161 4.307 4.470 -0.004 0.000 0.229 133 S C 1.683 176.229 174.600 -0.089 0.000 1.030 133 S CA 1.417 59.356 58.200 -0.436 0.000 1.002 133 S CB -0.223 62.775 63.200 -0.336 0.000 0.829 133 S HN 0.505 nan 8.310 nan 0.000 0.467 134 D N -0.133 120.274 120.400 0.012 0.000 2.144 134 D HA -0.046 4.591 4.640 -0.004 0.000 0.200 134 D C 1.531 177.823 176.300 -0.013 0.000 0.978 134 D CA 0.963 54.966 54.000 0.005 0.000 0.833 134 D CB -0.293 40.506 40.800 -0.002 0.000 0.961 134 D HN 0.465 nan 8.370 nan 0.000 0.470 135 F N 1.577 121.528 119.950 0.003 0.000 2.206 135 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 135 F C 2.511 178.354 175.800 0.071 0.000 1.090 135 F CA 0.684 58.708 58.000 0.040 0.000 1.323 135 F CB -0.060 38.967 39.000 0.046 0.000 1.028 135 F HN -0.183 nan 8.300 nan 0.000 0.492 136 E N 0.227 120.559 120.200 0.219 0.000 2.106 136 E HA -0.226 4.122 4.350 -0.004 0.000 0.192 136 E C 2.114 178.816 176.600 0.170 0.000 0.984 136 E CA 1.038 57.552 56.400 0.191 0.000 0.806 136 E CB -0.327 29.442 29.700 0.114 0.000 0.750 136 E HN 0.550 nan 8.360 nan 0.000 0.458 137 E N 0.480 120.731 120.200 0.084 0.000 2.106 137 E HA -0.114 4.234 4.350 -0.004 0.000 0.192 137 E C 2.097 178.711 176.600 0.024 0.000 0.984 137 E CA 0.793 57.220 56.400 0.045 0.000 0.806 137 E CB 0.236 29.939 29.700 0.005 0.000 0.750 137 E HN -0.030 nan 8.360 nan 0.000 0.458 138 V N 0.884 120.799 119.914 0.002 0.000 2.343 138 V HA -0.226 3.892 4.120 -0.004 0.000 0.247 138 V C 2.053 178.129 176.094 -0.031 0.000 1.051 138 V CA 1.904 64.175 62.300 -0.047 0.000 1.036 138 V CB -0.657 31.095 31.823 -0.118 0.000 0.654 138 V HN 0.374 nan 8.190 nan 0.000 0.451 139 F N 1.566 121.463 119.950 -0.088 0.000 2.095 139 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 139 F C 2.298 178.002 175.800 -0.161 0.000 1.104 139 F CA 1.758 59.673 58.000 -0.142 0.000 1.232 139 F CB -0.554 38.357 39.000 -0.149 0.000 0.987 139 F HN 0.080 nan 8.300 nan 0.000 0.475 140 A N -0.191 122.637 122.820 0.012 0.000 1.902 140 A HA -0.140 4.177 4.320 -0.004 0.000 0.217 140 A C 2.308 179.806 177.584 -0.142 0.000 1.181 140 A CA 1.991 53.994 52.037 -0.057 0.000 0.623 140 A CB -1.411 17.627 19.000 0.063 0.000 0.818 140 A HN 0.304 nan 8.150 nan 0.000 0.443 141 V N 0.143 119.991 119.914 -0.110 0.000 2.295 141 V HA -0.270 3.847 4.120 -0.004 0.000 0.246 141 V C 2.426 178.430 176.094 -0.150 0.000 1.049 141 V CA 2.094 64.335 62.300 -0.099 0.000 1.024 141 V CB -0.644 31.137 31.823 -0.070 0.000 0.648 141 V HN 0.580 nan 8.190 nan 0.000 0.447 142 I N -0.079 120.351 120.570 -0.233 0.000 2.252 142 I HA -0.255 3.912 4.170 -0.004 0.000 0.245 142 I C 2.592 178.515 176.117 -0.323 0.000 1.102 142 I CA 1.913 63.043 61.300 -0.284 0.000 1.385 142 I CB -0.395 37.378 38.000 -0.378 0.000 1.064 142 I HN 0.405 nan 8.210 nan 0.000 0.414 143 E N 0.894 120.808 120.200 -0.477 0.000 2.118 143 E HA -0.222 4.125 4.350 -0.004 0.000 0.195 143 E C 2.125 178.621 176.600 -0.174 0.000 0.992 143 E CA 1.648 57.800 56.400 -0.414 0.000 0.804 143 E CB 0.089 29.452 29.700 -0.562 0.000 0.741 143 E HN 0.367 nan 8.360 nan 0.000 0.458 144 S N -0.314 115.306 115.700 -0.133 0.000 2.453 144 S HA 0.018 4.486 4.470 -0.004 0.000 0.231 144 S C 1.672 176.262 174.600 -0.016 0.000 1.005 144 S CA 0.643 58.812 58.200 -0.050 0.000 0.949 144 S CB 0.259 63.437 63.200 -0.037 0.000 0.774 144 S HN 0.450 nan 8.310 nan 0.000 0.510 145 A N 1.102 123.902 122.820 -0.034 0.000 1.997 145 A HA 0.296 4.613 4.320 -0.004 0.000 0.212 145 A C 1.901 179.507 177.584 0.037 0.000 1.178 145 A CA 0.248 52.297 52.037 0.019 0.000 0.698 145 A CB -0.446 18.560 19.000 0.010 0.000 0.842 145 A HN 0.403 nan 8.150 nan 0.000 0.458 146 L N 0.321 121.532 121.223 -0.020 0.000 2.129 146 L HA -0.137 4.201 4.340 -0.004 0.000 0.212 146 L C -0.508 176.458 176.870 0.160 0.000 1.087 146 L CA 1.430 56.261 54.840 -0.014 0.000 0.757 146 L CB -1.478 40.615 42.059 0.057 0.000 0.896 146 L HN 0.280 nan 8.230 nan 0.000 0.434 147 P HA -0.191 nan 4.420 nan 0.000 0.216 147 P C 1.568 179.019 177.300 0.252 0.000 1.150 147 P CA 2.068 65.321 63.100 0.255 0.000 0.843 147 P CB -0.213 31.574 31.700 0.144 0.000 0.787 148 G N -0.305 108.624 108.800 0.216 0.000 2.443 148 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.219 148 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.219 148 G C 1.470 176.519 174.900 0.248 0.000 1.131 148 G CA 0.180 45.463 45.100 0.304 0.000 0.775 148 G HN 0.214 nan 8.290 nan 0.000 0.547 149 L N -0.100 121.034 121.223 -0.148 0.000 2.217 149 L HA 0.175 4.513 4.340 -0.004 0.000 0.211 149 L C 2.428 179.302 176.870 0.006 0.000 1.107 149 L CA 1.478 55.965 54.840 -0.589 0.000 0.783 149 L CB -0.516 40.832 42.059 -1.184 0.000 0.919 149 L HN 0.312 nan 8.230 nan 0.000 0.442 150 H N -0.961 118.257 119.070 0.246 0.000 2.389 150 H HA -0.111 4.444 4.556 -0.003 0.000 0.299 150 H C 1.708 177.180 175.328 0.241 0.000 1.081 150 H CA 1.612 57.864 56.048 0.340 0.000 1.345 150 H CB 0.133 30.056 29.762 0.269 0.000 1.393 150 H HN 0.339 nan 8.280 nan 0.000 0.520 151 D N -0.448 120.148 120.400 0.327 0.000 2.117 151 D HA -0.175 4.463 4.640 -0.004 0.000 0.198 151 D C 1.910 178.356 176.300 0.242 0.000 0.982 151 D CA 0.742 54.890 54.000 0.246 0.000 0.828 151 D CB -0.592 40.345 40.800 0.227 0.000 0.967 151 D HN 0.461 nan 8.370 nan 0.000 0.464 152 W N 1.677 123.045 121.300 0.113 0.000 2.338 152 W HA -0.221 4.437 4.660 -0.003 0.000 0.304 152 W C 2.096 178.655 176.519 0.067 0.000 1.212 152 W CA 1.253 58.655 57.345 0.095 0.000 1.264 152 W CB -0.344 29.150 29.460 0.057 0.000 1.142 152 W HN -0.245 nan 8.180 nan 0.000 0.512 153 V N 1.181 121.263 119.914 0.280 0.000 2.343 153 V HA -0.326 3.792 4.120 -0.004 0.000 0.247 153 V C 2.057 178.122 176.094 -0.047 0.000 1.051 153 V CA 2.421 64.779 62.300 0.096 0.000 1.036 153 V CB -0.961 31.034 31.823 0.285 0.000 0.654 153 V HN 0.092 nan 8.190 nan 0.000 0.451 154 D N -0.151 120.273 120.400 0.039 0.000 2.123 154 D HA -0.172 4.466 4.640 -0.004 0.000 0.196 154 D C 2.210 178.473 176.300 -0.062 0.000 0.992 154 D CA 1.349 55.356 54.000 0.012 0.000 0.833 154 D CB -0.171 40.664 40.800 0.060 0.000 0.954 154 D HN 0.584 nan 8.370 nan 0.000 0.455 155 E N 0.170 120.304 120.200 -0.111 0.000 2.072 155 E HA -0.106 4.242 4.350 -0.004 0.000 0.191 155 E C 2.214 178.673 176.600 -0.234 0.000 0.985 155 E CA 0.574 56.882 56.400 -0.153 0.000 0.801 155 E CB 0.155 29.758 29.700 -0.163 0.000 0.750 155 E HN 0.093 nan 8.360 nan 0.000 0.452 156 R N 0.648 120.905 120.500 -0.406 0.000 2.075 156 R HA -0.051 4.287 4.340 -0.004 0.000 0.232 156 R C 2.443 178.609 176.300 -0.223 0.000 1.126 156 R CA 0.818 56.666 56.100 -0.421 0.000 0.963 156 R CB -0.767 29.082 30.300 -0.751 0.000 0.858 156 R HN 0.263 nan 8.270 nan 0.000 0.435 157 L N 0.526 121.650 121.223 -0.164 0.000 2.191 157 L HA -0.099 4.238 4.340 -0.004 0.000 0.212 157 L C 2.534 179.364 176.870 -0.067 0.000 1.103 157 L CA 1.062 55.850 54.840 -0.086 0.000 0.769 157 L CB -0.654 41.376 42.059 -0.048 0.000 0.908 157 L HN 0.139 nan 8.230 nan 0.000 0.438 158 A N 0.072 122.848 122.820 -0.074 0.000 1.978 158 A HA -0.136 4.182 4.320 -0.004 0.000 0.220 158 A C 1.586 179.139 177.584 -0.051 0.000 1.170 158 A CA 0.779 52.785 52.037 -0.052 0.000 0.636 158 A CB -0.353 18.616 19.000 -0.051 0.000 0.810 158 A HN 0.318 nan 8.150 nan 0.000 0.448 159 R N 0.000 120.459 120.500 -0.068 0.000 2.786 159 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 159 R CA 0.000 56.067 56.100 -0.056 0.000 0.921 159 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535