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 1z3a_1_A DATA FIRST_RESID 13 DATA SEQUENCE SEVEFSHEYW MRHALTLAKR AWDEREVPVG AVLVHNNRVI GEGWNRPIGR DATA SEQUENCE HDPTAHAEIM ALRQGGLVMQ NYRLIDATLY VTLEPCVMCA GAMIHSRIGR DATA SEQUENCE VVFGARDAKT GAAGSLMDVL HHPGMNHRVE ITEGILADEC AALLSDFFRM DATA SEQUENCE RRQEIK 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.591 174.600 -0.015 0.000 1.055 13 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 13 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 14 E N 2.272 122.458 120.200 -0.022 0.000 2.437 14 E HA 0.410 4.763 4.350 0.004 0.000 0.238 14 E C -0.866 175.701 176.600 -0.056 0.000 0.969 14 E CA -0.238 56.153 56.400 -0.015 0.000 0.759 14 E CB 2.032 31.738 29.700 0.010 0.000 1.283 14 E HN 0.366 nan 8.360 nan 0.000 0.416 15 V N 2.479 122.339 119.914 -0.090 0.000 2.763 15 V HA 0.011 4.134 4.120 0.004 0.000 0.306 15 V C 0.379 176.257 176.094 -0.360 0.000 1.059 15 V CA -0.016 62.175 62.300 -0.180 0.000 1.138 15 V CB 1.087 32.829 31.823 -0.135 0.000 0.940 15 V HN 0.712 nan 8.190 nan 0.000 0.489 16 E N 5.047 124.889 120.200 -0.597 0.000 2.558 16 E HA -0.016 4.337 4.350 0.004 0.000 0.255 16 E C -0.120 175.777 176.600 -1.171 0.000 0.968 16 E CA 0.317 55.934 56.400 -1.306 0.000 0.939 16 E CB -0.065 28.885 29.700 -1.251 0.000 0.921 16 E HN 0.773 nan 8.360 nan 0.000 0.477 17 F N 0.500 119.622 119.950 -1.380 0.000 2.794 17 F HA -0.314 4.216 4.527 0.004 0.000 0.335 17 F C 0.851 176.554 175.800 -0.161 0.000 0.653 17 F CA 0.911 58.527 58.000 -0.640 0.000 1.266 17 F CB -2.708 36.162 39.000 -0.216 0.000 1.666 17 F HN 0.388 nan 8.300 nan 0.000 0.314 18 S N -0.215 115.456 115.700 -0.050 0.000 2.634 18 S HA 0.312 4.784 4.470 0.004 0.000 0.261 18 S C 1.239 175.990 174.600 0.250 0.000 1.271 18 S CA -0.061 58.171 58.200 0.053 0.000 0.985 18 S CB 0.852 64.053 63.200 0.001 0.000 0.968 18 S HN 0.254 nan 8.310 nan 0.000 0.568 19 H N 0.778 120.030 119.070 0.302 0.000 2.353 19 H HA -0.017 4.542 4.556 0.004 0.000 0.300 19 H C 1.959 177.439 175.328 0.253 0.000 1.090 19 H CA 2.042 58.349 56.048 0.432 0.000 1.327 19 H CB -0.539 29.461 29.762 0.397 0.000 1.383 19 H HN 0.726 nan 8.280 nan 0.000 0.508 20 E N 0.015 120.386 120.200 0.284 0.000 2.110 20 E HA -0.156 4.196 4.350 0.004 0.000 0.193 20 E C 2.086 178.742 176.600 0.094 0.000 0.988 20 E CA 0.766 57.264 56.400 0.162 0.000 0.804 20 E CB -0.426 29.339 29.700 0.108 0.000 0.745 20 E HN 0.514 nan 8.360 nan 0.000 0.458 21 Y N -0.819 119.421 120.300 -0.099 0.000 2.145 21 Y HA -0.257 4.297 4.550 0.008 0.000 0.286 21 Y C 1.654 177.388 175.900 -0.277 0.000 1.145 21 Y CA 1.749 59.691 58.100 -0.263 0.000 1.148 21 Y CB -0.373 37.812 38.460 -0.458 0.000 0.981 21 Y HN 0.092 nan 8.280 nan 0.000 0.507 22 W N -0.693 120.552 121.300 -0.092 0.000 2.418 22 W HA -0.173 4.488 4.660 0.003 0.000 0.292 22 W C 2.424 178.746 176.519 -0.328 0.000 1.213 22 W CA 0.755 57.846 57.345 -0.423 0.000 1.283 22 W CB -0.342 28.424 29.460 -1.157 0.000 1.119 22 W HN 0.129 nan 8.180 nan 0.000 0.542 23 M N 0.757 120.373 119.600 0.027 0.000 2.213 23 M HA -0.133 4.349 4.480 0.004 0.000 0.263 23 M C 2.100 178.447 176.300 0.079 0.000 1.062 23 M CA 1.641 57.030 55.300 0.148 0.000 1.105 23 M CB -0.512 32.210 32.600 0.204 0.000 1.385 23 M HN -0.073 nan 8.290 nan 0.000 0.417 24 R N -1.568 118.934 120.500 0.004 0.000 2.092 24 R HA -0.180 4.162 4.340 0.004 0.000 0.231 24 R C 2.504 178.795 176.300 -0.016 0.000 1.119 24 R CA 1.661 57.740 56.100 -0.034 0.000 0.970 24 R CB -0.549 29.693 30.300 -0.097 0.000 0.864 24 R HN 0.622 nan 8.270 nan 0.000 0.440 25 H N -0.515 118.472 119.070 -0.139 0.000 2.387 25 H HA -0.077 4.482 4.556 0.004 0.000 0.299 25 H C 1.662 177.012 175.328 0.037 0.000 1.090 25 H CA 1.371 57.380 56.048 -0.066 0.000 1.332 25 H CB 0.159 29.919 29.762 -0.004 0.000 1.386 25 H HN 0.386 nan 8.280 nan 0.000 0.516 26 A N 1.063 123.916 122.820 0.056 0.000 1.933 26 A HA -0.117 4.205 4.320 0.004 0.000 0.218 26 A C 2.600 180.187 177.584 0.006 0.000 1.175 26 A CA 1.008 53.071 52.037 0.042 0.000 0.628 26 A CB -0.751 18.345 19.000 0.160 0.000 0.814 26 A HN 0.424 nan 8.150 nan 0.000 0.444 27 L N -0.813 120.414 121.223 0.007 0.000 2.141 27 L HA -0.135 4.208 4.340 0.004 0.000 0.209 27 L C 2.670 179.505 176.870 -0.058 0.000 1.094 27 L CA 1.558 56.392 54.840 -0.010 0.000 0.763 27 L CB -0.566 41.489 42.059 -0.007 0.000 0.908 27 L HN 0.342 nan 8.230 nan 0.000 0.437 28 T N 0.052 114.549 114.554 -0.094 0.000 2.821 28 T HA -0.120 4.232 4.350 0.004 0.000 0.267 28 T C 1.906 176.509 174.700 -0.161 0.000 1.046 28 T CA 1.088 63.113 62.100 -0.124 0.000 1.139 28 T CB -0.104 68.693 68.868 -0.120 0.000 0.871 28 T HN 0.216 nan 8.240 nan 0.000 0.454 29 L N 0.655 121.783 121.223 -0.159 0.000 2.109 29 L HA 0.061 4.404 4.340 0.004 0.000 0.207 29 L C 3.021 179.859 176.870 -0.053 0.000 1.086 29 L CA 0.897 55.672 54.840 -0.109 0.000 0.760 29 L CB -0.640 41.442 42.059 0.038 0.000 0.910 29 L HN 0.207 nan 8.230 nan 0.000 0.437 30 A N 0.262 123.080 122.820 -0.002 0.000 2.019 30 A HA -0.202 4.121 4.320 0.004 0.000 0.219 30 A C 2.293 179.887 177.584 0.017 0.000 1.164 30 A CA 1.523 53.581 52.037 0.034 0.000 0.644 30 A CB -0.294 18.732 19.000 0.042 0.000 0.805 30 A HN 0.323 nan 8.150 nan 0.000 0.449 31 K N -0.684 119.691 120.400 -0.041 0.000 2.217 31 K HA -0.019 4.304 4.320 0.004 0.000 0.202 31 K C 2.213 178.788 176.600 -0.043 0.000 1.051 31 K CA 0.815 57.092 56.287 -0.016 0.000 0.952 31 K CB -0.098 32.337 32.500 -0.109 0.000 0.736 31 K HN 0.396 nan 8.250 nan 0.000 0.453 32 R N 0.438 120.780 120.500 -0.264 0.000 2.081 32 R HA -0.086 4.256 4.340 0.004 0.000 0.235 32 R C 2.373 178.444 176.300 -0.382 0.000 1.131 32 R CA 1.302 57.093 56.100 -0.514 0.000 0.960 32 R CB -0.385 29.183 30.300 -1.221 0.000 0.856 32 R HN 0.160 nan 8.270 nan 0.000 0.436 33 A N 1.576 124.258 122.820 -0.230 0.000 1.908 33 A HA -0.207 4.116 4.320 0.004 0.000 0.218 33 A C 1.893 179.482 177.584 0.008 0.000 1.181 33 A CA 1.161 53.215 52.037 0.028 0.000 0.627 33 A CB -1.013 18.055 19.000 0.113 0.000 0.818 33 A HN 0.627 nan 8.150 nan 0.000 0.445 34 W N 1.534 122.765 121.300 -0.116 0.000 2.317 34 W HA -0.232 4.418 4.660 -0.017 0.000 0.318 34 W C 1.121 177.642 176.519 0.003 0.000 1.227 34 W CA 2.385 59.706 57.345 -0.041 0.000 1.269 34 W CB -0.630 28.815 29.460 -0.025 0.000 1.155 34 W HN 0.438 nan 8.180 nan 0.000 0.484 35 D N 0.167 120.698 120.400 0.217 0.000 2.149 35 D HA -0.192 4.451 4.640 0.004 0.000 0.198 35 D C 1.747 178.043 176.300 -0.007 0.000 0.990 35 D CA 1.705 55.776 54.000 0.117 0.000 0.839 35 D CB -0.668 40.178 40.800 0.077 0.000 0.948 35 D HN 0.432 nan 8.370 nan 0.000 0.460 36 E N 0.168 120.360 120.200 -0.014 0.000 2.511 36 E HA 0.059 4.412 4.350 0.004 0.000 0.196 36 E C -0.058 176.531 176.600 -0.019 0.000 1.066 36 E CA -0.102 56.301 56.400 0.006 0.000 0.871 36 E CB 0.043 29.788 29.700 0.075 0.000 0.863 36 E HN 0.190 nan 8.360 nan 0.000 0.520 37 R N 0.783 121.238 120.500 -0.075 0.000 3.532 37 R HA -0.137 4.205 4.340 0.004 0.000 0.284 37 R C -0.605 175.702 176.300 0.012 0.000 1.140 37 R CA 0.625 56.690 56.100 -0.059 0.000 0.768 37 R CB -1.659 28.601 30.300 -0.067 0.000 1.252 37 R HN 0.211 nan 8.270 nan 0.000 0.454 38 E N 0.157 120.305 120.200 -0.087 0.000 2.249 38 E HA 0.317 4.669 4.350 0.004 0.000 0.263 38 E C 0.252 176.489 176.600 -0.605 0.000 0.950 38 E CA -1.021 55.281 56.400 -0.164 0.000 0.827 38 E CB 1.541 31.206 29.700 -0.059 0.000 1.220 38 E HN -0.093 nan 8.360 nan 0.000 0.411 39 V N 3.971 123.494 119.914 -0.651 0.000 2.539 39 V HA -0.018 4.104 4.120 0.004 0.000 0.300 39 V C -1.838 173.919 176.094 -0.563 0.000 1.019 39 V CA -0.404 61.341 62.300 -0.924 0.000 1.160 39 V CB -0.305 31.286 31.823 -0.386 0.000 0.901 39 V HN 0.459 nan 8.190 nan 0.000 0.481 40 P HA 0.239 nan 4.420 nan 0.000 0.268 40 P C -0.812 176.467 177.300 -0.036 0.000 1.541 40 P CA 0.104 63.115 63.100 -0.147 0.000 1.093 40 P CB 0.668 32.405 31.700 0.061 0.000 1.551 41 V N 3.506 123.411 119.914 -0.014 0.000 2.588 41 V HA 0.757 4.879 4.120 0.004 0.000 0.304 41 V C 0.631 176.775 176.094 0.084 0.000 1.042 41 V CA -0.504 61.809 62.300 0.022 0.000 0.877 41 V CB 2.269 34.072 31.823 -0.032 0.000 0.996 41 V HN 0.596 nan 8.190 nan 0.000 0.425 42 G N 2.292 111.150 108.800 0.097 0.000 2.533 42 G HA2 0.897 4.860 3.960 0.004 0.000 0.304 42 G HA3 0.897 4.860 3.960 0.004 0.000 0.304 42 G C -1.117 173.860 174.900 0.129 0.000 1.263 42 G CA -0.336 44.845 45.100 0.135 0.000 0.964 42 G HN 1.209 nan 8.290 nan 0.000 0.479 43 A N -0.433 122.472 122.820 0.141 0.000 2.549 43 A HA 0.792 5.114 4.320 0.004 0.000 0.297 43 A C -1.509 176.167 177.584 0.153 0.000 1.061 43 A CA -0.641 51.484 52.037 0.146 0.000 0.690 43 A CB 2.058 21.127 19.000 0.116 0.000 1.287 43 A HN 1.939 nan 8.150 nan 0.000 0.402 44 V N 2.730 122.764 119.914 0.201 0.000 2.638 44 V HA 0.746 4.869 4.120 0.004 0.000 0.306 44 V C -1.687 174.506 176.094 0.166 0.000 1.052 44 V CA -0.696 61.725 62.300 0.202 0.000 0.885 44 V CB 1.571 33.583 31.823 0.315 0.000 0.999 44 V HN 1.140 nan 8.190 nan 0.000 0.424 45 L N 7.435 128.708 121.223 0.083 0.000 2.282 45 L HA 0.775 5.117 4.340 0.004 0.000 0.288 45 L C -0.727 176.112 176.870 -0.052 0.000 1.033 45 L CA 0.191 55.048 54.840 0.028 0.000 0.807 45 L CB 1.620 43.690 42.059 0.019 0.000 1.209 45 L HN 0.545 nan 8.230 nan 0.000 0.423 46 V N 4.401 124.251 119.914 -0.107 0.000 2.604 46 V HA 0.479 4.601 4.120 0.004 0.000 0.305 46 V C -1.220 174.837 176.094 -0.062 0.000 1.043 46 V CA -0.706 61.444 62.300 -0.250 0.000 0.888 46 V CB 1.679 33.103 31.823 -0.665 0.000 0.995 46 V HN 0.833 nan 8.190 nan 0.000 0.429 47 H N 4.068 123.048 119.070 -0.151 0.000 2.840 47 H HA 0.440 4.998 4.556 0.004 0.000 0.340 47 H C 0.222 175.499 175.328 -0.084 0.000 1.004 47 H CA -0.486 55.508 56.048 -0.090 0.000 1.288 47 H CB 0.825 30.549 29.762 -0.063 0.000 1.607 47 H HN 0.634 nan 8.280 nan 0.000 0.522 48 N N 3.859 122.281 118.700 -0.464 0.000 2.714 48 N HA -0.284 4.459 4.740 0.004 0.000 0.252 48 N C -0.537 174.839 175.510 -0.222 0.000 1.014 48 N CA 1.324 54.177 53.050 -0.328 0.000 0.735 48 N CB -1.413 36.876 38.487 -0.329 0.000 0.924 48 N HN 1.008 nan 8.380 nan 0.000 0.540 49 N N -1.854 116.728 118.700 -0.197 0.000 2.714 49 N HA -0.257 4.486 4.740 0.004 0.000 0.250 49 N C -0.679 174.827 175.510 -0.007 0.000 1.117 49 N CA 0.933 53.883 53.050 -0.166 0.000 0.719 49 N CB -0.196 37.866 38.487 -0.708 0.000 1.081 49 N HN 0.391 nan 8.380 nan 0.000 0.557 50 R N 0.336 120.818 120.500 -0.031 0.000 2.670 50 R HA 0.454 4.797 4.340 0.004 0.000 0.289 50 R C -0.558 175.735 176.300 -0.012 0.000 0.965 50 R CA -0.765 55.374 56.100 0.064 0.000 0.899 50 R CB 1.796 32.127 30.300 0.051 0.000 1.173 50 R HN -0.112 nan 8.270 nan 0.000 0.456 51 V N 5.533 125.484 119.914 0.060 0.000 2.470 51 V HA 0.038 4.161 4.120 0.004 0.000 0.276 51 V C 1.481 177.603 176.094 0.047 0.000 1.040 51 V CA 0.158 62.471 62.300 0.023 0.000 1.008 51 V CB 0.885 32.796 31.823 0.147 0.000 0.990 51 V HN 0.649 nan 8.190 nan 0.000 0.477 52 I N 1.932 122.517 120.570 0.024 0.000 4.154 52 I HA 0.536 4.708 4.170 0.004 0.000 0.334 52 I C 0.497 176.632 176.117 0.030 0.000 1.371 52 I CA 0.199 61.517 61.300 0.029 0.000 1.110 52 I CB 0.321 38.326 38.000 0.009 0.000 1.085 52 I HN 0.591 nan 8.210 nan 0.000 0.398 53 G N 1.095 109.922 108.800 0.045 0.000 2.755 53 G HA2 0.583 4.546 3.960 0.004 0.000 0.297 53 G HA3 0.583 4.546 3.960 0.004 0.000 0.297 53 G C -1.719 173.232 174.900 0.085 0.000 1.441 53 G CA -0.410 44.719 45.100 0.049 0.000 0.964 53 G HN 0.202 nan 8.290 nan 0.000 0.540 54 E N -0.586 119.668 120.200 0.090 0.000 2.367 54 E HA 0.729 5.081 4.350 0.004 0.000 0.273 54 E C -0.330 176.315 176.600 0.076 0.000 0.903 54 E CA -1.041 55.438 56.400 0.133 0.000 0.764 54 E CB 2.953 32.777 29.700 0.207 0.000 1.252 54 E HN 0.868 nan 8.360 nan 0.000 0.446 55 G N 1.186 110.051 108.800 0.108 0.000 2.677 55 G HA2 0.618 4.581 3.960 0.004 0.000 0.291 55 G HA3 0.618 4.581 3.960 0.004 0.000 0.291 55 G C -2.162 172.843 174.900 0.175 0.000 1.435 55 G CA -0.823 44.265 45.100 -0.020 0.000 0.826 55 G HN 0.503 nan 8.290 nan 0.000 0.491 56 W N -0.096 121.205 121.300 0.002 0.000 3.083 56 W HA 0.645 5.319 4.660 0.024 0.000 0.333 56 W C -0.514 175.997 176.519 -0.013 0.000 1.217 56 W CA -1.468 55.870 57.345 -0.012 0.000 1.170 56 W CB 1.237 30.686 29.460 -0.018 0.000 1.437 56 W HN 0.575 nan 8.180 nan 0.000 0.557 57 N N 2.262 121.050 118.700 0.147 0.000 2.468 57 N HA 0.125 4.868 4.740 0.004 0.000 0.265 57 N C -0.080 175.472 175.510 0.070 0.000 1.199 57 N CA 0.220 53.290 53.050 0.034 0.000 0.928 57 N CB 0.523 38.984 38.487 -0.043 0.000 1.059 57 N HN 0.792 nan 8.380 nan 0.000 0.467 58 R N 3.133 123.640 120.500 0.012 0.000 2.470 58 R HA 0.221 4.564 4.340 0.004 0.000 0.296 58 R C -2.367 173.938 176.300 0.009 0.000 1.187 58 R CA -0.712 55.402 56.100 0.023 0.000 1.310 58 R CB 0.484 30.782 30.300 -0.003 0.000 1.369 58 R HN 0.364 nan 8.270 nan 0.000 0.733 59 P HA -0.118 nan 4.420 nan 0.000 0.217 59 P C 1.358 178.687 177.300 0.048 0.000 1.150 59 P CA 0.906 64.039 63.100 0.055 0.000 0.832 59 P CB 0.335 32.097 31.700 0.104 0.000 0.787 60 I N 0.132 120.729 120.570 0.045 0.000 2.163 60 I HA -0.122 4.051 4.170 0.004 0.000 0.240 60 I C 2.766 178.885 176.117 0.003 0.000 1.081 60 I CA 1.865 63.200 61.300 0.058 0.000 1.353 60 I CB -1.351 36.678 38.000 0.049 0.000 1.054 60 I HN -0.014 nan 8.210 nan 0.000 0.407 61 G N 0.464 109.239 108.800 -0.042 0.000 2.443 61 G HA2 -0.147 3.815 3.960 0.004 0.000 0.219 61 G HA3 -0.147 3.815 3.960 0.004 0.000 0.219 61 G C 1.739 176.485 174.900 -0.256 0.000 1.131 61 G CA 0.219 45.244 45.100 -0.126 0.000 0.775 61 G HN 0.173 nan 8.290 nan 0.000 0.547 62 R N -0.407 119.993 120.500 -0.167 0.000 2.300 62 R HA 0.118 4.461 4.340 0.004 0.000 0.199 62 R C 0.048 176.283 176.300 -0.108 0.000 0.920 62 R CA -0.118 55.887 56.100 -0.159 0.000 1.046 62 R CB -0.382 29.868 30.300 -0.083 0.000 0.984 62 R HN 0.656 nan 8.270 nan 0.000 0.493 63 H N 0.536 119.606 119.070 0.000 0.000 2.756 63 H HA -0.179 4.381 4.556 0.006 0.000 0.315 63 H C -0.750 174.573 175.328 -0.008 0.000 1.210 63 H CA 0.515 56.562 56.048 -0.001 0.000 1.150 63 H CB -0.827 28.933 29.762 -0.003 0.000 1.463 63 H HN 0.113 nan 8.280 nan 0.000 0.427 64 D N 0.050 120.501 120.400 0.084 0.000 2.616 64 D HA 0.128 4.770 4.640 0.004 0.000 0.238 64 D C -1.822 174.487 176.300 0.015 0.000 1.354 64 D CA -2.124 51.895 54.000 0.032 0.000 0.970 64 D CB 1.510 42.310 40.800 -0.000 0.000 1.369 64 D HN -0.011 nan 8.370 nan 0.000 0.585 65 P HA -0.068 nan 4.420 nan 0.000 0.228 65 P C 0.896 178.136 177.300 -0.100 0.000 1.151 65 P CA 0.861 63.950 63.100 -0.018 0.000 0.770 65 P CB 0.081 31.769 31.700 -0.020 0.000 0.786 66 T N -4.386 110.106 114.554 -0.104 0.000 3.069 66 T HA 0.382 4.734 4.350 0.004 0.000 0.252 66 T C 1.220 175.838 174.700 -0.136 0.000 1.053 66 T CA -0.030 61.964 62.100 -0.177 0.000 0.964 66 T CB -0.511 68.288 68.868 -0.116 0.000 1.005 66 T HN 0.012 nan 8.240 nan 0.000 0.532 67 A N 1.772 124.565 122.820 -0.047 0.000 3.029 67 A HA 0.280 4.603 4.320 0.004 0.000 0.251 67 A C 0.129 177.781 177.584 0.114 0.000 1.749 67 A CA -0.436 51.596 52.037 -0.009 0.000 1.386 67 A CB -1.195 17.785 19.000 -0.033 0.000 1.043 67 A HN 0.772 nan 8.150 nan 0.000 0.638 68 H N -0.565 118.470 119.070 -0.057 0.000 2.508 68 H HA 0.379 4.938 4.556 0.005 0.000 0.358 68 H C 1.650 176.943 175.328 -0.057 0.000 1.212 68 H CA -0.415 55.607 56.048 -0.043 0.000 1.356 68 H CB 1.406 31.153 29.762 -0.026 0.000 1.525 68 H HN 0.460 nan 8.280 nan 0.000 0.578 69 A N 2.135 124.997 122.820 0.069 0.000 1.892 69 A HA -0.261 4.061 4.320 0.004 0.000 0.218 69 A C 2.024 179.631 177.584 0.038 0.000 1.188 69 A CA 2.084 54.143 52.037 0.036 0.000 0.631 69 A CB -0.516 18.523 19.000 0.066 0.000 0.822 69 A HN 0.816 nan 8.150 nan 0.000 0.447 70 E N -0.016 120.223 120.200 0.065 0.000 2.051 70 E HA -0.156 4.197 4.350 0.004 0.000 0.192 70 E C 1.894 178.511 176.600 0.030 0.000 0.991 70 E CA 1.316 57.747 56.400 0.052 0.000 0.799 70 E CB -0.292 29.443 29.700 0.060 0.000 0.748 70 E HN 0.555 nan 8.360 nan 0.000 0.449 71 I N 0.645 121.233 120.570 0.030 0.000 2.163 71 I HA -0.264 3.909 4.170 0.004 0.000 0.243 71 I C 2.416 178.515 176.117 -0.029 0.000 1.085 71 I CA 1.457 62.755 61.300 -0.004 0.000 1.347 71 I CB -0.919 37.067 38.000 -0.023 0.000 1.044 71 I HN 0.274 nan 8.210 nan 0.000 0.408 72 M N 0.670 120.236 119.600 -0.056 0.000 2.080 72 M HA -0.201 4.281 4.480 0.004 0.000 0.260 72 M C 2.363 178.620 176.300 -0.071 0.000 1.068 72 M CA 2.312 57.547 55.300 -0.108 0.000 1.109 72 M CB -0.090 32.379 32.600 -0.217 0.000 1.342 72 M HN 0.192 nan 8.290 nan 0.000 0.405 73 A N 0.417 123.217 122.820 -0.033 0.000 1.902 73 A HA -0.118 4.204 4.320 0.004 0.000 0.217 73 A C 1.993 179.576 177.584 -0.001 0.000 1.181 73 A CA 1.457 53.494 52.037 0.001 0.000 0.623 73 A CB -0.967 18.055 19.000 0.036 0.000 0.818 73 A HN 0.600 nan 8.150 nan 0.000 0.443 74 L N -1.114 120.108 121.223 -0.002 0.000 2.056 74 L HA -0.164 4.178 4.340 0.004 0.000 0.207 74 L C 2.852 179.717 176.870 -0.008 0.000 1.078 74 L CA 1.341 56.179 54.840 -0.003 0.000 0.749 74 L CB -0.449 41.614 42.059 0.006 0.000 0.901 74 L HN 0.345 nan 8.230 nan 0.000 0.433 75 R N -0.382 120.110 120.500 -0.015 0.000 2.092 75 R HA -0.197 4.145 4.340 0.004 0.000 0.231 75 R C 2.253 178.542 176.300 -0.018 0.000 1.119 75 R CA 1.307 57.397 56.100 -0.017 0.000 0.970 75 R CB -0.276 30.006 30.300 -0.031 0.000 0.864 75 R HN 0.433 nan 8.270 nan 0.000 0.440 76 Q N 0.227 120.014 119.800 -0.022 0.000 2.119 76 Q HA -0.101 4.242 4.340 0.004 0.000 0.201 76 Q C 2.041 178.036 176.000 -0.008 0.000 0.972 76 Q CA 1.643 57.438 55.803 -0.013 0.000 0.847 76 Q CB -0.162 28.571 28.738 -0.008 0.000 0.903 76 Q HN 0.396 nan 8.270 nan 0.000 0.433 77 G N -0.093 108.700 108.800 -0.011 0.000 2.440 77 G HA2 -0.245 3.718 3.960 0.004 0.000 0.218 77 G HA3 -0.245 3.718 3.960 0.004 0.000 0.218 77 G C 1.304 176.183 174.900 -0.034 0.000 1.154 77 G CA 0.678 45.764 45.100 -0.023 0.000 0.767 77 G HN 0.529 nan 8.290 nan 0.000 0.552 78 G N 0.543 109.330 108.800 -0.023 0.000 2.422 78 G HA2 -0.128 3.834 3.960 0.004 0.000 0.218 78 G HA3 -0.128 3.834 3.960 0.004 0.000 0.218 78 G C 1.703 176.598 174.900 -0.008 0.000 1.146 78 G CA 0.927 46.019 45.100 -0.014 0.000 0.769 78 G HN 0.340 nan 8.290 nan 0.000 0.547 79 L N 0.397 121.616 121.223 -0.006 0.000 2.044 79 L HA 0.073 4.416 4.340 0.004 0.000 0.205 79 L C 3.074 179.940 176.870 -0.006 0.000 1.075 79 L CA 0.981 55.819 54.840 -0.003 0.000 0.747 79 L CB -0.605 41.452 42.059 -0.003 0.000 0.903 79 L HN 0.097 nan 8.230 nan 0.000 0.435 80 V N -0.670 119.239 119.914 -0.008 0.000 2.343 80 V HA -0.286 3.837 4.120 0.004 0.000 0.247 80 V C 2.301 178.382 176.094 -0.021 0.000 1.051 80 V CA 1.457 63.753 62.300 -0.006 0.000 1.036 80 V CB -0.446 31.377 31.823 -0.000 0.000 0.654 80 V HN 0.376 nan 8.190 nan 0.000 0.451 81 M N -1.188 118.387 119.600 -0.043 0.000 2.556 81 M HA 0.153 4.636 4.480 0.004 0.000 0.245 81 M C 0.725 176.997 176.300 -0.047 0.000 1.128 81 M CA 0.255 55.514 55.300 -0.067 0.000 1.069 81 M CB -0.552 31.972 32.600 -0.126 0.000 1.469 81 M HN 0.350 nan 8.290 nan 0.000 0.494 82 Q N 1.564 121.350 119.800 -0.024 0.000 2.451 82 Q HA -0.194 4.149 4.340 0.004 0.000 0.305 82 Q C -0.589 175.410 176.000 -0.001 0.000 1.345 82 Q CA 0.700 56.500 55.803 -0.006 0.000 0.854 82 Q CB -2.071 26.664 28.738 -0.004 0.000 1.162 82 Q HN 0.579 nan 8.270 nan 0.000 0.440 83 N N -0.848 117.848 118.700 -0.006 0.000 2.521 83 N HA 0.099 4.842 4.740 0.004 0.000 0.269 83 N C 0.161 175.665 175.510 -0.009 0.000 1.079 83 N CA -0.353 52.694 53.050 -0.006 0.000 0.980 83 N CB 0.690 39.125 38.487 -0.087 0.000 1.667 83 N HN 0.146 nan 8.380 nan 0.000 0.498 84 Y N 1.381 121.651 120.300 -0.050 0.000 2.509 84 Y HA 0.322 4.874 4.550 0.004 0.000 0.293 84 Y C 0.311 176.178 175.900 -0.054 0.000 1.133 84 Y CA 0.217 58.288 58.100 -0.049 0.000 1.283 84 Y CB 0.194 38.625 38.460 -0.048 0.000 1.001 84 Y HN 0.158 nan 8.280 nan 0.000 0.555 85 R N 1.689 121.725 120.500 -0.772 0.000 2.221 85 R HA 0.409 4.752 4.340 0.004 0.000 0.327 85 R C -0.905 175.197 176.300 -0.329 0.000 1.033 85 R CA -0.371 55.357 56.100 -0.619 0.000 0.887 85 R CB 0.911 30.827 30.300 -0.640 0.000 1.057 85 R HN 0.332 nan 8.270 nan 0.000 0.455 86 L N 5.192 126.265 121.223 -0.250 0.000 2.959 86 L HA 0.284 4.627 4.340 0.004 0.000 0.236 86 L C -0.163 176.613 176.870 -0.157 0.000 1.296 86 L CA -0.621 54.102 54.840 -0.196 0.000 1.047 86 L CB 0.200 42.177 42.059 -0.137 0.000 1.395 86 L HN 0.474 nan 8.230 nan 0.000 0.492 87 I N 1.793 122.268 120.570 -0.159 0.000 2.989 87 I HA -0.164 4.009 4.170 0.004 0.000 0.311 87 I C 1.094 177.235 176.117 0.041 0.000 1.221 87 I CA 0.969 62.226 61.300 -0.072 0.000 1.449 87 I CB -0.184 37.780 38.000 -0.061 0.000 1.325 87 I HN 0.613 nan 8.210 nan 0.000 0.557 88 D N 1.599 122.050 120.400 0.085 0.000 2.978 88 D HA -0.194 4.448 4.640 0.004 0.000 0.205 88 D C 0.537 176.931 176.300 0.157 0.000 1.093 88 D CA 1.397 55.473 54.000 0.127 0.000 1.006 88 D CB -1.011 39.880 40.800 0.150 0.000 1.116 88 D HN 0.739 nan 8.370 nan 0.000 0.419 89 A N 0.010 122.920 122.820 0.149 0.000 2.332 89 A HA 0.554 4.877 4.320 0.004 0.000 0.258 89 A C 0.595 178.204 177.584 0.041 0.000 1.087 89 A CA 0.344 52.463 52.037 0.138 0.000 0.802 89 A CB 0.806 19.843 19.000 0.062 0.000 1.042 89 A HN 0.029 nan 8.150 nan 0.000 0.489 90 T N 1.586 116.140 114.554 -0.001 0.000 2.792 90 T HA 0.466 4.819 4.350 0.004 0.000 0.280 90 T C -0.790 173.836 174.700 -0.124 0.000 0.990 90 T CA -0.176 61.869 62.100 -0.091 0.000 0.960 90 T CB 0.923 69.729 68.868 -0.104 0.000 0.939 90 T HN 0.535 nan 8.240 nan 0.000 0.439 91 L N 4.675 125.803 121.223 -0.158 0.000 2.265 91 L HA 0.542 4.884 4.340 0.004 0.000 0.289 91 L C -1.545 175.222 176.870 -0.171 0.000 1.033 91 L CA -0.522 54.271 54.840 -0.079 0.000 0.814 91 L CB 0.141 42.186 42.059 -0.024 0.000 1.203 91 L HN 0.580 nan 8.230 nan 0.000 0.423 92 Y N 4.237 124.564 120.300 0.045 0.000 2.330 92 Y HA 0.646 5.199 4.550 0.005 0.000 0.336 92 Y C -0.108 175.854 175.900 0.103 0.000 1.036 92 Y CA -0.346 57.807 58.100 0.089 0.000 1.125 92 Y CB 1.946 40.495 38.460 0.148 0.000 1.194 92 Y HN 0.433 nan 8.280 nan 0.000 0.469 93 V N 3.156 123.208 119.914 0.230 0.000 2.808 93 V HA 0.212 4.334 4.120 0.004 0.000 0.308 93 V C 0.573 176.787 176.094 0.201 0.000 1.099 93 V CA -0.307 62.104 62.300 0.185 0.000 0.920 93 V CB 2.174 34.070 31.823 0.123 0.000 1.014 93 V HN 0.930 nan 8.190 nan 0.000 0.425 94 T N 3.742 118.391 114.554 0.159 0.000 3.051 94 T HA 0.064 4.417 4.350 0.004 0.000 0.269 94 T C 0.192 174.981 174.700 0.148 0.000 1.127 94 T CA 1.192 63.381 62.100 0.149 0.000 1.107 94 T CB -0.193 68.740 68.868 0.108 0.000 0.898 94 T HN 0.632 nan 8.240 nan 0.000 0.517 95 L N 0.641 121.936 121.223 0.120 0.000 2.422 95 L HA 0.488 4.831 4.340 0.004 0.000 0.264 95 L C -0.504 176.338 176.870 -0.047 0.000 0.984 95 L CA -1.049 53.831 54.840 0.067 0.000 0.819 95 L CB 2.255 44.323 42.059 0.014 0.000 1.330 95 L HN 0.170 nan 8.230 nan 0.000 0.410 96 E N 5.736 125.776 120.200 -0.266 0.000 2.608 96 E HA 0.038 4.391 4.350 0.004 0.000 0.259 96 E C -2.178 174.167 176.600 -0.425 0.000 0.951 96 E CA -0.960 54.913 56.400 -0.879 0.000 0.945 96 E CB 0.508 29.615 29.700 -0.989 0.000 0.916 96 E HN 0.395 nan 8.360 nan 0.000 0.477 97 P HA -0.027 nan 4.420 nan 0.000 0.272 97 P C 0.172 177.399 177.300 -0.121 0.000 1.223 97 P CA -0.484 62.526 63.100 -0.151 0.000 0.784 97 P CB 0.453 32.099 31.700 -0.091 0.000 0.923 98 C N 0.550 119.836 119.300 -0.023 0.000 2.574 98 C HA 0.229 4.692 4.460 0.004 0.000 0.335 98 C C 2.194 177.175 174.990 -0.015 0.000 1.493 98 C CA -0.525 58.493 59.018 -0.000 0.000 2.217 98 C CB -0.882 26.916 27.740 0.097 0.000 2.056 98 C HN 0.441 nan 8.230 nan 0.000 0.607 99 V N 1.458 121.363 119.914 -0.015 0.000 2.343 99 V HA -0.263 3.860 4.120 0.004 0.000 0.247 99 V C 2.626 178.704 176.094 -0.026 0.000 1.051 99 V CA 2.722 65.007 62.300 -0.026 0.000 1.036 99 V CB -1.034 30.776 31.823 -0.022 0.000 0.654 99 V HN 0.965 nan 8.190 nan 0.000 0.451 100 M N -0.548 119.038 119.600 -0.025 0.000 2.065 100 M HA -0.254 4.229 4.480 0.004 0.000 0.259 100 M C 2.281 178.566 176.300 -0.025 0.000 1.069 100 M CA 2.535 57.811 55.300 -0.040 0.000 1.110 100 M CB -0.429 32.111 32.600 -0.100 0.000 1.328 100 M HN 0.463 nan 8.290 nan 0.000 0.405 101 C N 0.569 119.867 119.300 -0.003 0.000 2.425 101 C HA -0.037 4.425 4.460 0.004 0.000 0.277 101 C C 3.017 178.003 174.990 -0.006 0.000 1.280 101 C CA 0.881 59.907 59.018 0.014 0.000 1.744 101 C CB -1.638 26.139 27.740 0.061 0.000 1.989 101 C HN 0.758 nan 8.230 nan 0.000 0.491 102 A N 0.973 123.779 122.820 -0.024 0.000 1.902 102 A HA 0.036 4.358 4.320 0.004 0.000 0.217 102 A C 2.407 179.960 177.584 -0.053 0.000 1.181 102 A CA 2.112 54.126 52.037 -0.039 0.000 0.623 102 A CB -1.220 17.748 19.000 -0.054 0.000 0.818 102 A HN 0.549 nan 8.150 nan 0.000 0.443 103 G N -0.591 108.171 108.800 -0.063 0.000 2.418 103 G HA2 0.015 3.978 3.960 0.004 0.000 0.217 103 G HA3 0.015 3.978 3.960 0.004 0.000 0.217 103 G C 1.720 176.544 174.900 -0.127 0.000 1.158 103 G CA 1.376 46.401 45.100 -0.123 0.000 0.771 103 G HN 0.802 nan 8.290 nan 0.000 0.545 104 A N 0.553 123.370 122.820 -0.004 0.000 1.933 104 A HA 0.063 4.386 4.320 0.004 0.000 0.218 104 A C 2.444 180.049 177.584 0.036 0.000 1.175 104 A CA 1.687 53.765 52.037 0.068 0.000 0.628 104 A CB -0.334 18.696 19.000 0.051 0.000 0.814 104 A HN 0.391 nan 8.150 nan 0.000 0.444 105 M N -0.742 118.859 119.600 0.003 0.000 2.159 105 M HA -0.089 4.394 4.480 0.004 0.000 0.263 105 M C 2.029 178.342 176.300 0.021 0.000 1.063 105 M CA 1.445 56.754 55.300 0.015 0.000 1.110 105 M CB -0.492 32.118 32.600 0.018 0.000 1.374 105 M HN 0.399 nan 8.290 nan 0.000 0.411 106 I N -0.811 119.743 120.570 -0.027 0.000 2.179 106 I HA -0.314 3.859 4.170 0.004 0.000 0.242 106 I C 2.438 178.525 176.117 -0.049 0.000 1.088 106 I CA 1.126 62.418 61.300 -0.014 0.000 1.357 106 I CB -0.703 37.220 38.000 -0.127 0.000 1.051 106 I HN 0.324 nan 8.210 nan 0.000 0.409 107 H N 0.106 119.192 119.070 0.027 0.000 2.456 107 H HA -0.040 4.518 4.556 0.004 0.000 0.296 107 H C 2.473 177.788 175.328 -0.022 0.000 1.079 107 H CA 1.271 57.334 56.048 0.026 0.000 1.322 107 H CB -0.207 29.586 29.762 0.053 0.000 1.388 107 H HN 0.258 nan 8.280 nan 0.000 0.538 108 S N 0.565 116.302 115.700 0.062 0.000 2.489 108 S HA -0.019 4.453 4.470 0.004 0.000 0.228 108 S C 0.839 175.325 174.600 -0.190 0.000 0.995 108 S CA -0.049 58.120 58.200 -0.051 0.000 0.934 108 S CB 0.298 63.482 63.200 -0.026 0.000 0.771 108 S HN 0.323 nan 8.310 nan 0.000 0.522 109 R N 0.769 121.104 120.500 -0.276 0.000 3.651 109 R HA -0.130 4.212 4.340 0.004 0.000 0.292 109 R C 0.121 176.212 176.300 -0.349 0.000 1.161 109 R CA 0.493 56.173 56.100 -0.699 0.000 0.787 109 R CB -2.864 27.063 30.300 -0.623 0.000 1.249 109 R HN 0.556 nan 8.270 nan 0.000 0.476 110 I N -2.911 117.624 120.570 -0.059 0.000 3.060 110 I HA 0.262 4.435 4.170 0.004 0.000 0.285 110 I C 1.658 177.887 176.117 0.186 0.000 1.190 110 I CA 0.763 62.085 61.300 0.037 0.000 1.363 110 I CB 0.083 38.097 38.000 0.023 0.000 1.396 110 I HN 0.041 nan 8.210 nan 0.000 0.607 111 G N 3.711 112.583 108.800 0.121 0.000 2.408 111 G HA2 -0.025 3.937 3.960 0.004 0.000 0.215 111 G HA3 -0.025 3.937 3.960 0.004 0.000 0.215 111 G C 0.870 175.813 174.900 0.071 0.000 1.156 111 G CA 0.163 45.335 45.100 0.120 0.000 0.793 111 G HN 0.842 nan 8.290 nan 0.000 0.535 112 R N -1.532 118.987 120.500 0.031 0.000 2.663 112 R HA 0.493 4.836 4.340 0.004 0.000 0.267 112 R C -2.357 173.901 176.300 -0.070 0.000 1.038 112 R CA -0.615 55.477 56.100 -0.013 0.000 0.886 112 R CB 2.043 32.321 30.300 -0.037 0.000 1.249 112 R HN 0.021 nan 8.270 nan 0.000 0.463 113 V N 4.046 123.920 119.914 -0.067 0.000 2.540 113 V HA 0.631 4.753 4.120 0.004 0.000 0.302 113 V C -1.338 174.669 176.094 -0.146 0.000 1.035 113 V CA -0.435 61.814 62.300 -0.086 0.000 0.873 113 V CB 1.929 33.766 31.823 0.023 0.000 0.992 113 V HN 0.538 nan 8.190 nan 0.000 0.428 114 V N 8.356 128.097 119.914 -0.289 0.000 2.378 114 V HA 0.564 4.687 4.120 0.004 0.000 0.288 114 V C -0.285 175.767 176.094 -0.069 0.000 1.016 114 V CA -0.441 61.650 62.300 -0.349 0.000 0.840 114 V CB 0.982 32.389 31.823 -0.694 0.000 0.994 114 V HN 0.844 nan 8.190 nan 0.000 0.431 115 F N 2.398 122.307 119.950 -0.068 0.000 2.598 115 F HA 0.981 5.510 4.527 0.003 0.000 0.327 115 F C 0.748 176.567 175.800 0.031 0.000 1.057 115 F CA -0.482 57.517 58.000 -0.002 0.000 0.957 115 F CB 1.327 40.319 39.000 -0.013 0.000 1.278 115 F HN 0.504 nan 8.300 nan 0.000 0.484 116 G N 0.217 109.218 108.800 0.336 0.000 2.722 116 G HA2 0.453 4.415 3.960 0.004 0.000 0.201 116 G HA3 0.453 4.415 3.960 0.004 0.000 0.201 116 G C -0.033 175.035 174.900 0.280 0.000 1.926 116 G CA -0.033 45.193 45.100 0.210 0.000 0.872 116 G HN 0.970 nan 8.290 nan 0.000 0.581 117 A N 0.028 122.991 122.820 0.238 0.000 2.407 117 A HA 0.567 4.890 4.320 0.004 0.000 0.248 117 A C 0.523 178.257 177.584 0.250 0.000 1.082 117 A CA -0.265 51.892 52.037 0.200 0.000 0.785 117 A CB 0.291 19.366 19.000 0.124 0.000 1.020 117 A HN 0.363 nan 8.150 nan 0.000 0.489 118 R N 0.905 121.528 120.500 0.206 0.000 2.531 118 R HA 0.204 4.546 4.340 0.004 0.000 0.273 118 R C -0.932 175.376 176.300 0.012 0.000 1.070 118 R CA -0.338 55.844 56.100 0.137 0.000 1.112 118 R CB 0.795 31.179 30.300 0.141 0.000 1.049 118 R HN 0.781 nan 8.270 nan 0.000 0.508 119 D N 1.317 121.674 120.400 -0.072 0.000 2.472 119 D HA 0.225 4.867 4.640 0.004 0.000 0.234 119 D C 0.683 176.950 176.300 -0.055 0.000 1.088 119 D CA -0.320 53.640 54.000 -0.067 0.000 0.882 119 D CB 1.236 41.978 40.800 -0.097 0.000 1.037 119 D HN 0.506 nan 8.370 nan 0.000 0.520 120 A N 4.378 127.177 122.820 -0.034 0.000 1.940 120 A HA -0.199 4.123 4.320 0.004 0.000 0.219 120 A C 1.876 179.442 177.584 -0.029 0.000 1.176 120 A CA 1.389 53.411 52.037 -0.025 0.000 0.631 120 A CB -0.066 18.922 19.000 -0.020 0.000 0.814 120 A HN 0.550 nan 8.150 nan 0.000 0.446 121 K N -1.434 118.945 120.400 -0.035 0.000 2.262 121 K HA 0.010 4.332 4.320 0.004 0.000 0.200 121 K C 1.137 177.723 176.600 -0.024 0.000 1.049 121 K CA 1.383 57.653 56.287 -0.027 0.000 0.979 121 K CB 0.171 32.654 32.500 -0.028 0.000 0.773 121 K HN 0.642 nan 8.250 nan 0.000 0.474 122 T N -2.828 111.706 114.554 -0.033 0.000 3.192 122 T HA 0.182 4.534 4.350 0.004 0.000 0.295 122 T C 0.662 175.331 174.700 -0.053 0.000 0.947 122 T CA -0.534 61.548 62.100 -0.030 0.000 0.916 122 T CB 0.604 69.466 68.868 -0.010 0.000 1.169 122 T HN 0.067 nan 8.240 nan 0.000 0.540 123 G N 0.686 109.435 108.800 -0.085 0.000 2.380 123 G HA2 0.481 4.443 3.960 0.004 0.000 0.242 123 G HA3 0.481 4.443 3.960 0.004 0.000 0.242 123 G C 0.703 175.529 174.900 -0.123 0.000 1.298 123 G CA -0.156 44.856 45.100 -0.147 0.000 0.878 123 G HN 0.585 nan 8.290 nan 0.000 0.542 124 A N 1.811 124.548 122.820 -0.139 0.000 2.500 124 A HA 0.615 4.938 4.320 0.004 0.000 0.267 124 A C 1.476 178.992 177.584 -0.113 0.000 1.290 124 A CA 0.606 52.585 52.037 -0.097 0.000 0.928 124 A CB 0.302 19.260 19.000 -0.071 0.000 1.066 124 A HN 1.389 nan 8.150 nan 0.000 0.516 125 A N -1.137 121.584 122.820 -0.165 0.000 2.855 125 A HA 0.556 4.879 4.320 0.004 0.000 0.301 125 A C 1.148 178.702 177.584 -0.050 0.000 1.076 125 A CA 0.609 52.568 52.037 -0.129 0.000 1.004 125 A CB -0.686 18.222 19.000 -0.153 0.000 1.152 125 A HN 1.564 nan 8.150 nan 0.000 0.531 126 G N -0.904 107.871 108.800 -0.041 0.000 2.541 126 G HA2 -0.237 3.725 3.960 0.004 0.000 0.201 126 G HA3 -0.237 3.725 3.960 0.004 0.000 0.201 126 G C 1.443 176.343 174.900 -0.000 0.000 1.026 126 G CA 0.572 45.675 45.100 0.004 0.000 0.687 126 G HN 0.463 nan 8.290 nan 0.000 0.492 127 S N 0.288 115.972 115.700 -0.026 0.000 2.355 127 S HA 0.086 4.559 4.470 0.004 0.000 0.210 127 S C 2.090 176.678 174.600 -0.019 0.000 1.035 127 S CA 1.627 59.814 58.200 -0.022 0.000 1.011 127 S CB -0.397 62.776 63.200 -0.046 0.000 1.000 127 S HN 0.787 nan 8.310 nan 0.000 0.423 128 L N 1.387 122.592 121.223 -0.030 0.000 2.131 128 L HA 0.318 4.661 4.340 0.004 0.000 0.206 128 L C 0.448 177.312 176.870 -0.010 0.000 1.087 128 L CA 1.265 56.094 54.840 -0.018 0.000 0.767 128 L CB -0.330 41.716 42.059 -0.021 0.000 0.917 128 L HN 0.562 nan 8.230 nan 0.000 0.441 129 M N -3.209 116.383 119.600 -0.014 0.000 2.833 129 M HA 0.364 4.847 4.480 0.004 0.000 0.270 129 M C -1.836 174.461 176.300 -0.006 0.000 1.209 129 M CA -0.825 54.475 55.300 0.001 0.000 0.826 129 M CB 1.465 34.071 32.600 0.010 0.000 1.657 129 M HN -0.216 nan 8.290 nan 0.000 0.492 130 D N 1.317 121.728 120.400 0.017 0.000 2.462 130 D HA 0.471 5.113 4.640 0.004 0.000 0.245 130 D C -0.244 176.086 176.300 0.051 0.000 1.122 130 D CA -0.283 53.722 54.000 0.008 0.000 0.864 130 D CB 2.230 43.038 40.800 0.012 0.000 1.098 130 D HN 0.510 nan 8.370 nan 0.000 0.541 131 V N 4.219 124.140 119.914 0.013 0.000 2.500 131 V HA -0.071 4.051 4.120 0.004 0.000 0.243 131 V C 2.508 178.628 176.094 0.043 0.000 1.039 131 V CA 0.661 62.977 62.300 0.027 0.000 1.053 131 V CB -0.210 31.597 31.823 -0.026 0.000 0.695 131 V HN 0.594 nan 8.190 nan 0.000 0.463 132 L N -0.317 120.896 121.223 -0.017 0.000 2.127 132 L HA -0.185 4.158 4.340 0.004 0.000 0.211 132 L C 1.797 178.773 176.870 0.176 0.000 1.089 132 L CA 1.790 56.626 54.840 -0.006 0.000 0.757 132 L CB -0.554 41.410 42.059 -0.159 0.000 0.899 132 L HN 0.498 nan 8.230 nan 0.000 0.434 133 H N -3.140 115.954 119.070 0.040 0.000 2.528 133 H HA 0.124 4.683 4.556 0.005 0.000 0.282 133 H C 0.214 175.565 175.328 0.039 0.000 1.097 133 H CA -0.563 55.499 56.048 0.023 0.000 1.121 133 H CB 0.377 30.142 29.762 0.005 0.000 1.590 133 H HN 0.154 nan 8.280 nan 0.000 0.553 134 H N 3.716 122.841 119.070 0.092 0.000 2.964 134 H HA -0.019 4.539 4.556 0.004 0.000 0.328 134 H C -1.374 173.975 175.328 0.034 0.000 1.030 134 H CA -1.573 54.503 56.048 0.047 0.000 1.445 134 H CB 1.390 31.166 29.762 0.023 0.000 1.449 134 H HN 0.259 nan 8.280 nan 0.000 0.581 135 P HA -0.120 nan 4.420 nan 0.000 0.218 135 P C 1.094 178.484 177.300 0.151 0.000 1.146 135 P CA 1.572 64.690 63.100 0.031 0.000 0.813 135 P CB -0.065 31.585 31.700 -0.084 0.000 0.778 136 G N -1.176 107.835 108.800 0.352 0.000 2.985 136 G HA2 0.096 4.059 3.960 0.004 0.000 0.209 136 G HA3 0.096 4.059 3.960 0.004 0.000 0.209 136 G C 0.723 175.686 174.900 0.105 0.000 1.165 136 G CA -0.155 45.058 45.100 0.189 0.000 0.776 136 G HN 0.103 nan 8.290 nan 0.000 0.541 137 M N 1.407 121.073 119.600 0.109 0.000 2.240 137 M HA 0.149 4.632 4.480 0.004 0.000 0.333 137 M C 0.864 177.204 176.300 0.066 0.000 1.110 137 M CA -0.457 54.879 55.300 0.059 0.000 1.173 137 M CB 0.660 33.294 32.600 0.057 0.000 1.458 137 M HN 0.217 nan 8.290 nan 0.000 0.458 138 N N 0.028 118.774 118.700 0.076 0.000 2.383 138 N HA 0.002 4.744 4.740 0.004 0.000 0.192 138 N C -0.179 175.421 175.510 0.149 0.000 1.141 138 N CA 0.128 53.234 53.050 0.092 0.000 0.851 138 N CB 0.104 38.644 38.487 0.089 0.000 0.976 138 N HN 0.643 nan 8.380 nan 0.000 0.465 139 H N -0.237 118.844 119.070 0.019 0.000 3.087 139 H HA 0.289 4.847 4.556 0.004 0.000 0.348 139 H C -1.409 173.935 175.328 0.027 0.000 1.092 139 H CA -0.836 55.221 56.048 0.016 0.000 1.285 139 H CB 1.710 31.478 29.762 0.010 0.000 1.875 139 H HN 0.028 nan 8.280 nan 0.000 0.512 140 R N 4.726 124.890 120.500 -0.561 0.000 2.229 140 R HA 0.403 4.746 4.340 0.004 0.000 0.328 140 R C -1.272 174.749 176.300 -0.464 0.000 1.009 140 R CA -0.602 55.289 56.100 -0.349 0.000 0.864 140 R CB 0.878 31.028 30.300 -0.249 0.000 1.085 140 R HN 0.255 nan 8.270 nan 0.000 0.453 141 V N 4.868 124.717 119.914 -0.109 0.000 2.407 141 V HA 0.174 4.297 4.120 0.004 0.000 0.278 141 V C 0.110 176.282 176.094 0.130 0.000 1.037 141 V CA -0.667 61.639 62.300 0.011 0.000 0.900 141 V CB 1.477 33.352 31.823 0.086 0.000 0.983 141 V HN 0.754 nan 8.190 nan 0.000 0.459 142 E N 4.008 124.259 120.200 0.086 0.000 2.373 142 E HA 0.453 4.805 4.350 0.004 0.000 0.263 142 E C -0.581 176.077 176.600 0.097 0.000 1.073 142 E CA -0.099 56.380 56.400 0.132 0.000 0.894 142 E CB 1.588 31.320 29.700 0.053 0.000 1.008 142 E HN 0.479 nan 8.360 nan 0.000 0.420 143 I N 1.190 121.822 120.570 0.103 0.000 2.436 143 I HA 0.191 4.364 4.170 0.004 0.000 0.289 143 I C -0.219 175.867 176.117 -0.051 0.000 1.010 143 I CA -0.451 60.861 61.300 0.019 0.000 1.098 143 I CB 2.035 40.041 38.000 0.010 0.000 1.266 143 I HN 0.114 nan 8.210 nan 0.000 0.434 144 T N 5.246 119.698 114.554 -0.171 0.000 2.792 144 T HA 0.362 4.715 4.350 0.004 0.000 0.280 144 T C -0.490 173.907 174.700 -0.505 0.000 0.990 144 T CA -0.661 61.287 62.100 -0.253 0.000 0.960 144 T CB 1.130 69.811 68.868 -0.312 0.000 0.939 144 T HN 0.692 nan 8.240 nan 0.000 0.439 145 E N 1.429 121.309 120.200 -0.533 0.000 2.235 145 E HA 0.640 4.993 4.350 0.004 0.000 0.265 145 E C 0.647 176.940 176.600 -0.512 0.000 0.940 145 E CA -1.196 54.629 56.400 -0.959 0.000 0.819 145 E CB 1.399 30.602 29.700 -0.827 0.000 1.206 145 E HN 0.674 nan 8.360 nan 0.000 0.409 146 G N 1.600 110.115 108.800 -0.474 0.000 2.143 146 G HA2 -0.256 3.706 3.960 0.004 0.000 0.248 146 G HA3 -0.256 3.706 3.960 0.004 0.000 0.248 146 G C -0.116 174.750 174.900 -0.056 0.000 0.991 146 G CA 0.170 45.185 45.100 -0.141 0.000 0.689 146 G HN 0.423 nan 8.290 nan 0.000 0.522 147 I N 0.987 121.522 120.570 -0.058 0.000 2.517 147 I HA 0.269 4.442 4.170 0.004 0.000 0.285 147 I C 1.714 177.875 176.117 0.073 0.000 1.106 147 I CA 0.140 61.465 61.300 0.041 0.000 1.402 147 I CB 0.653 38.711 38.000 0.096 0.000 1.399 147 I HN 0.317 nan 8.210 nan 0.000 0.535 148 L N 4.845 126.109 121.223 0.069 0.000 3.737 148 L HA -0.356 3.986 4.340 0.004 0.000 0.418 148 L C 1.818 178.727 176.870 0.064 0.000 1.216 148 L CA 0.386 55.264 54.840 0.063 0.000 0.915 148 L CB -1.749 40.352 42.059 0.069 0.000 1.834 148 L HN 0.855 nan 8.230 nan 0.000 0.943 149 A N -0.626 122.230 122.820 0.059 0.000 1.948 149 A HA -0.238 4.084 4.320 0.004 0.000 0.220 149 A C 1.824 179.448 177.584 0.066 0.000 1.177 149 A CA 2.271 54.350 52.037 0.071 0.000 0.636 149 A CB -0.203 18.834 19.000 0.062 0.000 0.815 149 A HN 0.586 nan 8.150 nan 0.000 0.449 150 D N -0.540 119.891 120.400 0.051 0.000 2.097 150 D HA -0.090 4.553 4.640 0.004 0.000 0.197 150 D C 2.027 178.353 176.300 0.043 0.000 0.984 150 D CA 1.426 55.453 54.000 0.044 0.000 0.826 150 D CB -0.346 40.474 40.800 0.033 0.000 0.973 150 D HN 0.660 nan 8.370 nan 0.000 0.460 151 E N -0.237 119.986 120.200 0.038 0.000 2.106 151 E HA -0.107 4.246 4.350 0.004 0.000 0.192 151 E C 2.283 178.910 176.600 0.044 0.000 0.984 151 E CA 0.569 56.987 56.400 0.029 0.000 0.806 151 E CB -0.016 29.695 29.700 0.017 0.000 0.750 151 E HN 0.249 nan 8.360 nan 0.000 0.458 152 C N 0.854 120.191 119.300 0.062 0.000 2.432 152 C HA -0.105 4.357 4.460 0.004 0.000 0.277 152 C C 2.930 177.977 174.990 0.094 0.000 1.249 152 C CA 0.999 60.066 59.018 0.081 0.000 1.725 152 C CB -0.922 26.879 27.740 0.102 0.000 2.028 152 C HN 0.519 nan 8.230 nan 0.000 0.477 153 A N 0.230 123.104 122.820 0.090 0.000 1.969 153 A HA 0.156 4.478 4.320 0.004 0.000 0.218 153 A C 2.297 179.945 177.584 0.107 0.000 1.169 153 A CA 1.826 53.921 52.037 0.096 0.000 0.635 153 A CB -0.679 18.367 19.000 0.075 0.000 0.810 153 A HN 0.578 nan 8.150 nan 0.000 0.445 154 A N -0.430 122.441 122.820 0.084 0.000 1.929 154 A HA 0.034 4.357 4.320 0.004 0.000 0.216 154 A C 2.134 179.783 177.584 0.109 0.000 1.176 154 A CA 1.237 53.323 52.037 0.082 0.000 0.628 154 A CB -0.488 18.538 19.000 0.043 0.000 0.816 154 A HN 0.493 nan 8.150 nan 0.000 0.444 155 L N -0.553 120.728 121.223 0.097 0.000 2.046 155 L HA -0.159 4.184 4.340 0.004 0.000 0.208 155 L C 2.455 179.498 176.870 0.288 0.000 1.077 155 L CA 1.447 56.353 54.840 0.111 0.000 0.747 155 L CB -0.286 41.818 42.059 0.075 0.000 0.896 155 L HN 0.423 nan 8.230 nan 0.000 0.432 156 L N -1.332 120.062 121.223 0.285 0.000 2.093 156 L HA -0.219 4.124 4.340 0.004 0.000 0.208 156 L C 2.755 179.983 176.870 0.597 0.000 1.085 156 L CA 1.217 56.318 54.840 0.435 0.000 0.755 156 L CB -0.471 41.802 42.059 0.356 0.000 0.904 156 L HN 0.228 nan 8.230 nan 0.000 0.435 157 S N -0.329 115.597 115.700 0.377 0.000 2.368 157 S HA -0.193 4.279 4.470 0.004 0.000 0.224 157 S C 1.606 176.416 174.600 0.349 0.000 1.029 157 S CA 1.482 59.875 58.200 0.321 0.000 0.988 157 S CB -0.179 63.127 63.200 0.178 0.000 0.838 157 S HN 0.400 nan 8.310 nan 0.000 0.462 158 D N 0.117 120.716 120.400 0.332 0.000 2.218 158 D HA -0.054 4.589 4.640 0.004 0.000 0.204 158 D C 1.436 178.081 176.300 0.575 0.000 0.976 158 D CA 0.726 54.933 54.000 0.345 0.000 0.853 158 D CB -0.318 40.594 40.800 0.187 0.000 0.939 158 D HN 0.523 nan 8.370 nan 0.000 0.481 159 F N -0.007 120.255 119.950 0.520 0.000 2.149 159 F HA -0.032 4.493 4.527 -0.004 0.000 0.294 159 F C 1.737 177.496 175.800 -0.068 0.000 1.095 159 F CA 0.892 58.995 58.000 0.173 0.000 1.276 159 F CB -0.291 38.709 39.000 0.000 0.000 1.023 159 F HN -0.205 nan 8.300 nan 0.000 0.480 160 F N 0.392 120.446 119.950 0.173 0.000 2.641 160 F HA 0.029 4.561 4.527 0.008 0.000 0.298 160 F C 2.390 178.155 175.800 -0.059 0.000 1.146 160 F CA 0.829 58.833 58.000 0.007 0.000 1.464 160 F CB -0.407 38.671 39.000 0.129 0.000 1.101 160 F HN -0.042 nan 8.300 nan 0.000 0.585 161 R N 0.025 120.593 120.500 0.113 0.000 2.056 161 R HA -0.005 4.338 4.340 0.004 0.000 0.215 161 R C 2.314 178.597 176.300 -0.029 0.000 1.205 161 R CA 0.391 56.530 56.100 0.064 0.000 1.020 161 R CB -0.408 29.952 30.300 0.101 0.000 0.911 161 R HN 0.142 nan 8.270 nan 0.000 0.451 162 M N 1.409 120.998 119.600 -0.017 0.000 2.419 162 M HA -0.205 4.277 4.480 0.004 0.000 0.260 162 M C 1.930 178.084 176.300 -0.244 0.000 1.073 162 M CA 1.502 56.763 55.300 -0.065 0.000 1.056 162 M CB -0.355 32.282 32.600 0.061 0.000 1.394 162 M HN 0.140 nan 8.290 nan 0.000 0.444 163 R N 0.619 120.877 120.500 -0.403 0.000 2.057 163 R HA -0.029 4.314 4.340 0.004 0.000 0.224 163 R C 1.865 178.016 176.300 -0.248 0.000 1.136 163 R CA 1.144 56.945 56.100 -0.499 0.000 0.968 163 R CB -0.389 29.401 30.300 -0.851 0.000 0.863 163 R HN 0.402 nan 8.270 nan 0.000 0.433 164 R N 0.619 121.029 120.500 -0.150 0.000 2.285 164 R HA -0.014 4.328 4.340 0.004 0.000 0.213 164 R C 1.465 177.728 176.300 -0.061 0.000 1.068 164 R CA 0.686 56.744 56.100 -0.070 0.000 1.004 164 R CB 0.076 30.367 30.300 -0.015 0.000 0.873 164 R HN 0.339 nan 8.270 nan 0.000 0.467 165 Q N 0.094 119.849 119.800 -0.075 0.000 2.291 165 Q HA -0.078 4.265 4.340 0.004 0.000 0.211 165 Q C 0.816 176.778 176.000 -0.064 0.000 0.925 165 Q CA 0.594 56.367 55.803 -0.051 0.000 0.949 165 Q CB 0.648 29.363 28.738 -0.037 0.000 1.015 165 Q HN 0.499 nan 8.270 nan 0.000 0.477 166 E N 0.451 120.601 120.200 -0.082 0.000 2.444 166 E HA 0.087 4.439 4.350 0.004 0.000 0.209 166 E C 0.485 177.049 176.600 -0.060 0.000 0.806 166 E CA -0.189 56.163 56.400 -0.081 0.000 1.240 166 E CB 0.593 30.221 29.700 -0.121 0.000 1.238 166 E HN 0.243 nan 8.360 nan 0.000 0.591 167 I N 3.111 123.647 120.570 -0.057 0.000 2.624 167 I HA 0.031 4.204 4.170 0.004 0.000 0.307 167 I C 0.074 176.176 176.117 -0.026 0.000 1.191 167 I CA -0.065 61.213 61.300 -0.038 0.000 1.708 167 I CB -0.228 37.754 38.000 -0.030 0.000 1.521 167 I HN -0.008 nan 8.210 nan 0.000 0.805 168 K N 0.000 120.385 120.400 -0.024 0.000 2.780 168 K HA 0.000 4.323 4.320 0.004 0.000 0.191 168 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 168 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543