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 3hrw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSGEDKSNI KAAWGKIGGH GAEYGAEALE RMFASFPTTK TYFPHFDVSH DATA SEQUENCE GSAQVKGHGK KVADALASAA GHLDDLPGAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA SHHPADFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.089 176.094 -0.009 0.000 1.182 1 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 L N 1.925 123.146 121.223 -0.003 0.000 3.523 2 L HA -0.112 4.225 4.340 -0.004 0.000 0.668 2 L C -0.186 176.681 176.870 -0.004 0.000 1.211 2 L CA 1.011 55.853 54.840 0.004 0.000 1.096 2 L CB -1.913 40.154 42.059 0.013 0.000 1.617 2 L HN 0.522 nan 8.230 nan 0.000 0.873 3 S N -0.487 115.208 115.700 -0.009 0.000 2.536 3 S HA 0.746 5.214 4.470 -0.004 0.000 0.298 3 S C 1.432 176.023 174.600 -0.015 0.000 1.083 3 S CA -0.300 57.892 58.200 -0.012 0.000 0.995 3 S CB 1.818 65.010 63.200 -0.013 0.000 1.058 3 S HN 0.952 nan 8.310 nan 0.000 0.488 4 G N 2.692 111.483 108.800 -0.015 0.000 3.515 4 G HA2 -0.428 3.530 3.960 -0.004 0.000 0.339 4 G HA3 -0.428 3.530 3.960 -0.004 0.000 0.339 4 G C 1.086 175.974 174.900 -0.020 0.000 1.554 4 G CA 2.183 47.273 45.100 -0.017 0.000 1.684 4 G HN 0.714 nan 8.290 nan 0.000 1.168 5 E N 0.633 120.821 120.200 -0.020 0.000 2.070 5 E HA -0.043 4.304 4.350 -0.004 0.000 0.197 5 E C 2.300 178.883 176.600 -0.029 0.000 1.004 5 E CA 1.492 57.879 56.400 -0.022 0.000 0.805 5 E CB -0.383 29.303 29.700 -0.022 0.000 0.744 5 E HN 0.571 nan 8.360 nan 0.000 0.451 6 D N 0.155 120.538 120.400 -0.029 0.000 2.127 6 D HA -0.193 4.444 4.640 -0.004 0.000 0.190 6 D C 1.799 178.066 176.300 -0.055 0.000 1.000 6 D CA 1.392 55.371 54.000 -0.035 0.000 0.839 6 D CB -0.213 40.575 40.800 -0.019 0.000 0.955 6 D HN 0.099 nan 8.370 nan 0.000 0.446 7 K N 0.271 120.643 120.400 -0.046 0.000 2.032 7 K HA -0.140 4.177 4.320 -0.004 0.000 0.209 7 K C 2.231 178.798 176.600 -0.055 0.000 1.048 7 K CA 1.329 57.582 56.287 -0.057 0.000 0.927 7 K CB -0.297 32.181 32.500 -0.038 0.000 0.712 7 K HN -0.011 nan 8.250 nan 0.000 0.441 8 S N 1.162 116.839 115.700 -0.038 0.000 2.365 8 S HA -0.238 4.229 4.470 -0.004 0.000 0.221 8 S C 1.597 176.180 174.600 -0.029 0.000 1.037 8 S CA 2.107 60.291 58.200 -0.028 0.000 1.060 8 S CB -0.511 62.676 63.200 -0.021 0.000 0.974 8 S HN 0.388 nan 8.310 nan 0.000 0.427 9 N N 0.785 119.466 118.700 -0.033 0.000 2.120 9 N HA -0.014 4.723 4.740 -0.004 0.000 0.188 9 N C 1.960 177.447 175.510 -0.039 0.000 1.024 9 N CA 1.544 54.579 53.050 -0.025 0.000 0.852 9 N CB -0.334 38.136 38.487 -0.028 0.000 1.003 9 N HN 0.400 nan 8.380 nan 0.000 0.424 10 I N 1.406 121.913 120.570 -0.106 0.000 2.226 10 I HA -0.250 3.917 4.170 -0.004 0.000 0.245 10 I C 2.151 178.141 176.117 -0.212 0.000 1.100 10 I CA 1.363 62.510 61.300 -0.255 0.000 1.374 10 I CB -0.092 37.681 38.000 -0.378 0.000 1.057 10 I HN 0.138 nan 8.210 nan 0.000 0.413 11 K N 0.473 120.805 120.400 -0.113 0.000 2.166 11 K HA 0.075 4.393 4.320 -0.004 0.000 0.201 11 K C 2.190 178.815 176.600 0.041 0.000 1.052 11 K CA 1.024 57.289 56.287 -0.037 0.000 0.969 11 K CB -0.086 32.389 32.500 -0.042 0.000 0.761 11 K HN 0.216 nan 8.250 nan 0.000 0.459 12 A N 1.161 123.994 122.820 0.021 0.000 2.067 12 A HA -0.012 4.305 4.320 -0.004 0.000 0.219 12 A C 2.116 179.732 177.584 0.052 0.000 1.158 12 A CA 1.684 53.738 52.037 0.029 0.000 0.661 12 A CB -0.286 18.720 19.000 0.010 0.000 0.801 12 A HN 0.301 nan 8.150 nan 0.000 0.452 13 A N -2.701 120.176 122.820 0.094 0.000 2.169 13 A HA 0.107 4.424 4.320 -0.004 0.000 0.210 13 A C 1.768 179.464 177.584 0.187 0.000 1.168 13 A CA 0.105 52.216 52.037 0.123 0.000 0.813 13 A CB -0.504 18.590 19.000 0.157 0.000 0.861 13 A HN 0.751 nan 8.150 nan 0.000 0.481 14 W N 0.707 121.994 121.300 -0.023 0.000 3.077 14 W HA 0.033 4.691 4.660 -0.003 0.000 0.245 14 W C 1.508 178.029 176.519 0.004 0.000 1.316 14 W CA 0.745 58.089 57.345 -0.003 0.000 1.537 14 W CB 0.224 29.651 29.460 -0.055 0.000 1.131 14 W HN 0.442 nan 8.180 nan 0.000 0.695 15 G N 0.085 108.937 108.800 0.086 0.000 2.486 15 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.210 15 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.210 15 G C 1.490 176.363 174.900 -0.045 0.000 1.168 15 G CA 0.127 45.234 45.100 0.012 0.000 0.820 15 G HN -0.061 nan 8.290 nan 0.000 0.544 16 K N 0.134 120.495 120.400 -0.066 0.000 2.304 16 K HA -0.073 4.244 4.320 -0.004 0.000 0.204 16 K C 2.112 178.602 176.600 -0.183 0.000 1.044 16 K CA 0.763 56.949 56.287 -0.168 0.000 0.932 16 K CB -0.196 32.162 32.500 -0.237 0.000 0.735 16 K HN 0.373 nan 8.250 nan 0.000 0.468 17 I N -0.191 120.312 120.570 -0.111 0.000 2.584 17 I HA -0.132 4.035 4.170 -0.004 0.000 0.255 17 I C 1.462 177.519 176.117 -0.099 0.000 1.145 17 I CA 0.725 61.974 61.300 -0.085 0.000 1.462 17 I CB -0.349 37.443 38.000 -0.347 0.000 1.102 17 I HN 0.298 nan 8.210 nan 0.000 0.433 18 G N 0.620 109.358 108.800 -0.103 0.000 2.602 18 G HA2 -0.392 3.565 3.960 -0.004 0.000 0.317 18 G HA3 -0.392 3.565 3.960 -0.004 0.000 0.317 18 G C 0.951 175.745 174.900 -0.178 0.000 1.327 18 G CA 0.178 45.219 45.100 -0.097 0.000 0.971 18 G HN 0.479 nan 8.290 nan 0.000 0.540 19 G N -1.342 107.323 108.800 -0.225 0.000 2.708 19 G HA2 0.079 4.036 3.960 -0.004 0.000 0.210 19 G HA3 0.079 4.036 3.960 -0.004 0.000 0.210 19 G C 1.172 175.837 174.900 -0.391 0.000 1.141 19 G CA 1.352 46.286 45.100 -0.277 0.000 0.788 19 G HN 0.750 nan 8.290 nan 0.000 0.531 20 H N 0.252 119.103 119.070 -0.365 0.000 2.548 20 H HA 0.027 4.580 4.556 -0.004 0.000 0.268 20 H C 2.684 177.442 175.328 -0.950 0.000 0.975 20 H CA 0.602 56.257 56.048 -0.655 0.000 1.195 20 H CB -0.085 29.170 29.762 -0.845 0.000 1.397 20 H HN 0.383 nan 8.280 nan 0.000 0.572 21 G N 0.907 109.373 108.800 -0.557 0.000 2.503 21 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.221 21 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.221 21 G C 1.895 176.700 174.900 -0.158 0.000 1.131 21 G CA 1.075 45.940 45.100 -0.392 0.000 0.756 21 G HN 0.476 nan 8.290 nan 0.000 0.572 22 A N 1.158 123.899 122.820 -0.132 0.000 1.930 22 A HA 0.065 4.382 4.320 -0.004 0.000 0.215 22 A C 2.254 179.832 177.584 -0.011 0.000 1.176 22 A CA 1.693 53.703 52.037 -0.044 0.000 0.632 22 A CB -0.194 18.781 19.000 -0.041 0.000 0.819 22 A HN 0.448 nan 8.150 nan 0.000 0.445 23 E N -0.656 119.535 120.200 -0.014 0.000 2.208 23 E HA -0.189 4.158 4.350 -0.004 0.000 0.193 23 E C 1.512 178.224 176.600 0.186 0.000 0.988 23 E CA 0.983 57.428 56.400 0.075 0.000 0.828 23 E CB -0.613 29.160 29.700 0.122 0.000 0.763 23 E HN 0.654 nan 8.360 nan 0.000 0.478 24 Y N 1.784 122.047 120.300 -0.062 0.000 2.220 24 Y HA 0.092 4.639 4.550 -0.004 0.000 0.291 24 Y C 2.808 178.643 175.900 -0.109 0.000 1.129 24 Y CA 0.720 58.739 58.100 -0.135 0.000 1.161 24 Y CB -1.212 37.158 38.460 -0.150 0.000 0.997 24 Y HN 0.172 nan 8.280 nan 0.000 0.522 25 G N -0.503 108.358 108.800 0.102 0.000 2.422 25 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.218 25 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.218 25 G C 1.923 176.814 174.900 -0.014 0.000 1.140 25 G CA 1.009 46.133 45.100 0.040 0.000 0.775 25 G HN 0.447 nan 8.290 nan 0.000 0.545 26 A N 0.610 123.427 122.820 -0.004 0.000 1.873 26 A HA 0.009 4.326 4.320 -0.004 0.000 0.215 26 A C 2.136 179.686 177.584 -0.056 0.000 1.186 26 A CA 1.877 53.899 52.037 -0.026 0.000 0.616 26 A CB -0.444 18.546 19.000 -0.017 0.000 0.823 26 A HN 0.409 nan 8.150 nan 0.000 0.442 27 E N -0.221 119.946 120.200 -0.054 0.000 2.110 27 E HA -0.124 4.223 4.350 -0.004 0.000 0.193 27 E C 2.170 178.697 176.600 -0.123 0.000 0.988 27 E CA 0.910 57.252 56.400 -0.096 0.000 0.804 27 E CB -0.191 29.412 29.700 -0.161 0.000 0.745 27 E HN 0.540 nan 8.360 nan 0.000 0.458 28 A N 0.915 123.663 122.820 -0.121 0.000 1.898 28 A HA -0.139 4.178 4.320 -0.004 0.000 0.216 28 A C 2.172 179.655 177.584 -0.168 0.000 1.181 28 A CA 0.919 52.882 52.037 -0.123 0.000 0.620 28 A CB -0.559 18.396 19.000 -0.075 0.000 0.819 28 A HN 0.255 nan 8.150 nan 0.000 0.442 29 L N -0.887 120.211 121.223 -0.208 0.000 2.027 29 L HA -0.177 4.160 4.340 -0.004 0.000 0.206 29 L C 2.711 179.198 176.870 -0.639 0.000 1.074 29 L CA 1.754 56.350 54.840 -0.405 0.000 0.745 29 L CB -0.388 41.496 42.059 -0.291 0.000 0.898 29 L HN 0.535 nan 8.230 nan 0.000 0.433 30 E N 0.147 120.174 120.200 -0.288 0.000 2.150 30 E HA -0.216 4.131 4.350 -0.004 0.000 0.193 30 E C 2.322 178.880 176.600 -0.070 0.000 0.985 30 E CA 0.869 57.211 56.400 -0.095 0.000 0.814 30 E CB 0.171 29.889 29.700 0.030 0.000 0.752 30 E HN 0.393 nan 8.360 nan 0.000 0.466 31 R N -0.010 120.433 120.500 -0.096 0.000 2.070 31 R HA -0.132 4.205 4.340 -0.004 0.000 0.233 31 R C 2.564 178.887 176.300 0.039 0.000 1.137 31 R CA 1.615 57.703 56.100 -0.021 0.000 0.945 31 R CB -0.350 29.927 30.300 -0.038 0.000 0.845 31 R HN 0.250 nan 8.270 nan 0.000 0.430 32 M N 0.107 119.696 119.600 -0.019 0.000 2.151 32 M HA -0.274 4.204 4.480 -0.004 0.000 0.256 32 M C 1.815 178.262 176.300 0.244 0.000 1.072 32 M CA 2.040 57.420 55.300 0.134 0.000 1.090 32 M CB -0.247 32.245 32.600 -0.179 0.000 1.294 32 M HN 0.032 nan 8.290 nan 0.000 0.415 33 F N 0.093 120.160 119.950 0.195 0.000 2.091 33 F HA -0.221 4.303 4.527 -0.004 0.000 0.299 33 F C 2.672 178.538 175.800 0.110 0.000 1.103 33 F CA 1.356 59.451 58.000 0.158 0.000 1.228 33 F CB -1.835 37.237 39.000 0.121 0.000 0.984 33 F HN 0.247 nan 8.300 nan 0.000 0.477 34 A N -0.323 122.648 122.820 0.251 0.000 1.877 34 A HA -0.162 4.155 4.320 -0.004 0.000 0.216 34 A C 2.363 179.948 177.584 0.002 0.000 1.186 34 A CA 2.220 54.326 52.037 0.115 0.000 0.620 34 A CB -1.086 17.961 19.000 0.079 0.000 0.822 34 A HN 0.366 nan 8.150 nan 0.000 0.443 35 S N -1.369 114.276 115.700 -0.092 0.000 2.446 35 S HA 0.209 4.676 4.470 -0.004 0.000 0.225 35 S C -0.200 173.927 174.600 -0.787 0.000 1.016 35 S CA 0.328 58.227 58.200 -0.501 0.000 0.943 35 S CB -0.141 62.630 63.200 -0.716 0.000 0.786 35 S HN 0.427 nan 8.310 nan 0.000 0.508 36 F N 0.497 120.510 119.950 0.105 0.000 2.716 36 F HA 0.415 4.939 4.527 -0.004 0.000 0.354 36 F C -2.647 173.253 175.800 0.167 0.000 1.168 36 F CA -2.160 55.907 58.000 0.110 0.000 1.045 36 F CB 1.655 40.711 39.000 0.093 0.000 1.311 36 F HN -0.160 nan 8.300 nan 0.000 0.477 37 P HA -0.025 nan 4.420 nan 0.000 0.231 37 P C 1.651 179.069 177.300 0.197 0.000 1.168 37 P CA 0.931 64.151 63.100 0.199 0.000 0.779 37 P CB 0.344 32.109 31.700 0.109 0.000 0.844 38 T N -0.532 114.150 114.554 0.212 0.000 2.821 38 T HA -0.118 4.230 4.350 -0.004 0.000 0.267 38 T C 1.766 176.628 174.700 0.269 0.000 1.046 38 T CA 2.130 64.342 62.100 0.186 0.000 1.139 38 T CB -1.045 67.924 68.868 0.167 0.000 0.871 38 T HN 0.278 nan 8.240 nan 0.000 0.454 39 T N 0.153 114.924 114.554 0.363 0.000 2.918 39 T HA -0.070 4.278 4.350 -0.004 0.000 0.271 39 T C 1.708 176.775 174.700 0.612 0.000 1.104 39 T CA 1.039 63.415 62.100 0.460 0.000 1.114 39 T CB -0.348 68.751 68.868 0.385 0.000 0.855 39 T HN 0.368 nan 8.240 nan 0.000 0.518 40 K N 0.174 120.827 120.400 0.422 0.000 2.288 40 K HA 0.011 4.329 4.320 -0.004 0.000 0.201 40 K C 2.443 179.090 176.600 0.078 0.000 1.048 40 K CA 1.007 57.381 56.287 0.145 0.000 0.956 40 K CB -0.286 32.182 32.500 -0.052 0.000 0.746 40 K HN 0.302 nan 8.250 nan 0.000 0.461 41 T N 0.128 114.701 114.554 0.032 0.000 2.803 41 T HA -0.140 4.208 4.350 -0.004 0.000 0.269 41 T C 0.985 175.468 174.700 -0.362 0.000 1.052 41 T CA 1.264 63.240 62.100 -0.207 0.000 1.136 41 T CB -0.140 68.506 68.868 -0.370 0.000 0.864 41 T HN 0.255 nan 8.240 nan 0.000 0.467 42 Y N -0.982 119.190 120.300 -0.213 0.000 2.529 42 Y HA 0.272 4.820 4.550 -0.004 0.000 0.290 42 Y C 0.332 175.755 175.900 -0.795 0.000 1.177 42 Y CA -0.149 57.651 58.100 -0.499 0.000 1.305 42 Y CB 0.164 38.273 38.460 -0.585 0.000 1.047 42 Y HN 0.145 nan 8.280 nan 0.000 0.522 43 F N 0.003 119.862 119.950 -0.151 0.000 2.688 43 F HA 0.334 4.859 4.527 -0.004 0.000 0.376 43 F C -1.946 173.721 175.800 -0.221 0.000 1.428 43 F CA -2.499 55.343 58.000 -0.263 0.000 1.156 43 F CB 0.704 39.583 39.000 -0.202 0.000 1.141 43 F HN -0.115 nan 8.300 nan 0.000 0.521 44 P HA -0.080 nan 4.420 nan 0.000 0.231 44 P C 1.040 178.367 177.300 0.045 0.000 1.168 44 P CA 1.232 64.267 63.100 -0.109 0.000 0.779 44 P CB -0.050 31.539 31.700 -0.186 0.000 0.844 45 H N -1.978 117.164 119.070 0.120 0.000 2.436 45 H HA 0.126 4.679 4.556 -0.004 0.000 0.294 45 H C 0.686 176.203 175.328 0.315 0.000 1.048 45 H CA -0.812 55.348 56.048 0.187 0.000 1.353 45 H CB -1.784 28.099 29.762 0.201 0.000 1.414 45 H HN -0.036 nan 8.280 nan 0.000 0.536 46 F N 2.245 122.463 119.950 0.446 0.000 2.496 46 F HA 0.129 4.653 4.527 -0.004 0.000 0.344 46 F C 0.599 176.441 175.800 0.070 0.000 1.155 46 F CA -1.056 57.043 58.000 0.164 0.000 1.302 46 F CB 0.319 39.413 39.000 0.157 0.000 1.159 46 F HN 0.209 nan 8.300 nan 0.000 0.595 47 D N 1.479 121.963 120.400 0.141 0.000 2.428 47 D HA 0.255 4.892 4.640 -0.004 0.000 0.221 47 D C 0.276 176.614 176.300 0.063 0.000 1.123 47 D CA -0.247 53.794 54.000 0.070 0.000 0.869 47 D CB 0.684 41.497 40.800 0.022 0.000 1.032 47 D HN 0.225 nan 8.370 nan 0.000 0.506 48 V N 2.823 122.761 119.914 0.040 0.000 3.380 48 V HA -0.044 4.074 4.120 -0.004 0.000 0.268 48 V C 1.202 177.332 176.094 0.059 0.000 1.168 48 V CA 0.868 63.162 62.300 -0.010 0.000 1.156 48 V CB -1.253 30.426 31.823 -0.240 0.000 0.785 48 V HN 0.715 nan 8.190 nan 0.000 0.487 49 S N -0.593 115.145 115.700 0.063 0.000 2.576 49 S HA -0.044 4.423 4.470 -0.004 0.000 0.272 49 S C 1.404 176.083 174.600 0.133 0.000 1.352 49 S CA 0.228 58.487 58.200 0.099 0.000 1.021 49 S CB 0.265 63.511 63.200 0.077 0.000 0.887 49 S HN 0.569 nan 8.310 nan 0.000 0.542 50 H N 2.135 121.244 119.070 0.065 0.000 2.255 50 H HA -0.181 4.372 4.556 -0.004 0.000 0.290 50 H C 1.865 177.229 175.328 0.059 0.000 1.087 50 H CA 2.378 58.467 56.048 0.068 0.000 1.213 50 H CB -0.952 28.839 29.762 0.049 0.000 1.349 50 H HN 0.819 nan 8.280 nan 0.000 0.487 51 G N 0.447 109.263 108.800 0.027 0.000 3.026 51 G HA2 -0.043 3.914 3.960 -0.004 0.000 0.208 51 G HA3 -0.043 3.914 3.960 -0.004 0.000 0.208 51 G C 0.487 175.360 174.900 -0.044 0.000 1.169 51 G CA 0.390 45.458 45.100 -0.054 0.000 0.788 51 G HN 0.475 nan 8.290 nan 0.000 0.533 52 S N 0.107 115.790 115.700 -0.028 0.000 2.558 52 S HA 0.290 4.758 4.470 -0.004 0.000 0.293 52 S C 1.822 176.380 174.600 -0.070 0.000 1.292 52 S CA 0.332 58.512 58.200 -0.034 0.000 1.063 52 S CB 0.998 64.189 63.200 -0.014 0.000 0.831 52 S HN 0.485 nan 8.310 nan 0.000 0.499 53 A N 4.619 127.385 122.820 -0.089 0.000 2.014 53 A HA -0.061 4.256 4.320 -0.004 0.000 0.218 53 A C 2.146 179.624 177.584 -0.176 0.000 1.163 53 A CA 1.296 53.270 52.037 -0.105 0.000 0.652 53 A CB -0.473 18.474 19.000 -0.088 0.000 0.808 53 A HN 0.969 nan 8.150 nan 0.000 0.449 54 Q N -0.169 119.446 119.800 -0.308 0.000 2.016 54 Q HA -0.114 4.224 4.340 -0.004 0.000 0.200 54 Q C 2.127 177.860 176.000 -0.445 0.000 0.978 54 Q CA 1.701 57.115 55.803 -0.649 0.000 0.833 54 Q CB -0.614 27.375 28.738 -1.248 0.000 0.895 54 Q HN 0.457 nan 8.270 nan 0.000 0.427 55 V N 1.965 121.773 119.914 -0.177 0.000 2.287 55 V HA -0.271 3.846 4.120 -0.004 0.000 0.248 55 V C 2.298 178.428 176.094 0.060 0.000 1.053 55 V CA 1.759 64.126 62.300 0.111 0.000 1.027 55 V CB -0.668 31.242 31.823 0.147 0.000 0.646 55 V HN 0.272 nan 8.190 nan 0.000 0.447 56 K N 0.699 121.090 120.400 -0.014 0.000 2.009 56 K HA -0.150 4.168 4.320 -0.004 0.000 0.210 56 K C 2.333 178.934 176.600 0.002 0.000 1.049 56 K CA 1.786 58.063 56.287 -0.017 0.000 0.929 56 K CB -1.172 31.304 32.500 -0.039 0.000 0.714 56 K HN 0.556 nan 8.250 nan 0.000 0.440 57 G N 0.490 109.276 108.800 -0.022 0.000 2.440 57 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.218 57 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.218 57 G C 1.519 176.487 174.900 0.112 0.000 1.154 57 G CA 1.263 46.365 45.100 0.004 0.000 0.767 57 G HN 0.382 nan 8.290 nan 0.000 0.552 58 H N 0.829 119.920 119.070 0.035 0.000 2.462 58 H HA 0.083 4.636 4.556 -0.004 0.000 0.292 58 H C 2.620 178.018 175.328 0.117 0.000 1.049 58 H CA 1.163 57.306 56.048 0.157 0.000 1.334 58 H CB -0.490 29.494 29.762 0.371 0.000 1.404 58 H HN 0.224 nan 8.280 nan 0.000 0.544 59 G N 0.353 109.180 108.800 0.045 0.000 2.443 59 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.219 59 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.219 59 G C 1.624 176.521 174.900 -0.006 0.000 1.131 59 G CA 0.327 45.411 45.100 -0.026 0.000 0.775 59 G HN 0.332 nan 8.290 nan 0.000 0.547 60 K N 0.378 120.792 120.400 0.024 0.000 2.217 60 K HA 0.005 4.323 4.320 -0.004 0.000 0.202 60 K C 2.427 179.059 176.600 0.053 0.000 1.051 60 K CA 0.752 57.057 56.287 0.031 0.000 0.952 60 K CB -0.040 32.478 32.500 0.029 0.000 0.736 60 K HN 0.290 nan 8.250 nan 0.000 0.453 61 K N 0.547 120.988 120.400 0.067 0.000 2.021 61 K HA -0.037 4.280 4.320 -0.004 0.000 0.205 61 K C 1.990 178.634 176.600 0.073 0.000 1.047 61 K CA 0.685 57.031 56.287 0.097 0.000 0.943 61 K CB -0.311 32.300 32.500 0.184 0.000 0.725 61 K HN -0.117 nan 8.250 nan 0.000 0.439 62 V N 1.453 121.360 119.914 -0.011 0.000 3.026 62 V HA -0.172 3.945 4.120 -0.004 0.000 0.265 62 V C 1.916 178.081 176.094 0.119 0.000 1.121 62 V CA 1.569 63.882 62.300 0.021 0.000 1.142 62 V CB -0.386 31.390 31.823 -0.078 0.000 0.730 62 V HN 0.355 nan 8.190 nan 0.000 0.503 63 A N -0.721 122.166 122.820 0.112 0.000 1.874 63 A HA -0.120 4.198 4.320 -0.004 0.000 0.214 63 A C 2.040 179.759 177.584 0.225 0.000 1.189 63 A CA 1.538 53.679 52.037 0.172 0.000 0.615 63 A CB -0.479 18.566 19.000 0.076 0.000 0.830 63 A HN 0.560 nan 8.150 nan 0.000 0.443 64 D N 0.220 120.714 120.400 0.156 0.000 2.084 64 D HA -0.036 4.601 4.640 -0.004 0.000 0.196 64 D C 2.339 178.741 176.300 0.169 0.000 0.985 64 D CA 1.495 55.587 54.000 0.153 0.000 0.826 64 D CB -0.493 40.374 40.800 0.111 0.000 0.978 64 D HN 0.355 nan 8.370 nan 0.000 0.456 65 A N 1.173 124.080 122.820 0.145 0.000 1.903 65 A HA -0.199 4.118 4.320 -0.004 0.000 0.219 65 A C 2.436 180.100 177.584 0.133 0.000 1.191 65 A CA 1.288 53.397 52.037 0.121 0.000 0.638 65 A CB -0.964 18.104 19.000 0.114 0.000 0.823 65 A HN 0.207 nan 8.150 nan 0.000 0.451 66 L N -1.193 120.145 121.223 0.192 0.000 2.056 66 L HA -0.150 4.187 4.340 -0.004 0.000 0.207 66 L C 3.120 180.130 176.870 0.234 0.000 1.078 66 L CA 1.014 55.985 54.840 0.219 0.000 0.749 66 L CB -0.448 41.827 42.059 0.359 0.000 0.901 66 L HN 0.451 nan 8.230 nan 0.000 0.433 67 A N -1.015 122.057 122.820 0.421 0.000 1.902 67 A HA -0.251 4.067 4.320 -0.004 0.000 0.217 67 A C 2.515 180.253 177.584 0.257 0.000 1.181 67 A CA 2.034 54.358 52.037 0.479 0.000 0.623 67 A CB -0.786 18.487 19.000 0.456 0.000 0.818 67 A HN 0.417 nan 8.150 nan 0.000 0.443 68 S N -0.131 115.710 115.700 0.234 0.000 2.353 68 S HA -0.109 4.359 4.470 -0.004 0.000 0.222 68 S C 2.219 177.015 174.600 0.327 0.000 1.035 68 S CA 1.902 60.266 58.200 0.273 0.000 1.025 68 S CB -0.601 62.708 63.200 0.181 0.000 0.902 68 S HN 0.918 nan 8.310 nan 0.000 0.440 69 A N 1.498 124.428 122.820 0.183 0.000 1.908 69 A HA 0.160 4.477 4.320 -0.004 0.000 0.218 69 A C 2.464 180.174 177.584 0.210 0.000 1.181 69 A CA 1.980 54.113 52.037 0.160 0.000 0.627 69 A CB -1.450 17.598 19.000 0.079 0.000 0.818 69 A HN 0.931 nan 8.150 nan 0.000 0.445 70 A N -0.803 122.065 122.820 0.080 0.000 2.172 70 A HA 0.236 4.553 4.320 -0.004 0.000 0.216 70 A C 2.072 179.598 177.584 -0.096 0.000 1.154 70 A CA 1.680 53.588 52.037 -0.215 0.000 0.701 70 A CB -0.916 17.611 19.000 -0.788 0.000 0.789 70 A HN 0.638 nan 8.150 nan 0.000 0.465 71 G N -0.472 108.353 108.800 0.041 0.000 2.624 71 G HA2 0.037 3.995 3.960 -0.004 0.000 0.216 71 G HA3 0.037 3.995 3.960 -0.004 0.000 0.216 71 G C 0.519 175.406 174.900 -0.021 0.000 1.274 71 G CA 0.350 45.434 45.100 -0.026 0.000 0.856 71 G HN 0.661 nan 8.290 nan 0.000 0.555 72 H N 1.526 120.603 119.070 0.012 0.000 4.623 72 H HA 0.201 4.754 4.556 -0.004 0.000 0.175 72 H C 1.543 176.881 175.328 0.016 0.000 1.307 72 H CA -0.257 55.798 56.048 0.012 0.000 1.403 72 H CB -0.629 29.142 29.762 0.015 0.000 1.652 72 H HN 0.136 nan 8.280 nan 0.000 0.855 73 L N -0.375 120.905 121.223 0.095 0.000 2.265 73 L HA -0.157 4.181 4.340 -0.004 0.000 0.215 73 L C 1.250 178.154 176.870 0.056 0.000 1.117 73 L CA 1.222 56.106 54.840 0.073 0.000 0.782 73 L CB 0.053 42.124 42.059 0.019 0.000 0.914 73 L HN 0.415 nan 8.230 nan 0.000 0.441 74 D N -1.102 119.329 120.400 0.052 0.000 2.305 74 D HA -0.054 4.584 4.640 -0.004 0.000 0.206 74 D C 0.067 176.389 176.300 0.037 0.000 0.974 74 D CA 0.751 54.771 54.000 0.034 0.000 0.871 74 D CB 0.311 41.124 40.800 0.022 0.000 0.947 74 D HN 0.072 nan 8.370 nan 0.000 0.516 75 D N -0.220 120.216 120.400 0.060 0.000 2.389 75 D HA 0.144 4.781 4.640 -0.004 0.000 0.256 75 D C 0.243 176.563 176.300 0.034 0.000 1.239 75 D CA -0.322 53.700 54.000 0.036 0.000 0.925 75 D CB 1.049 41.870 40.800 0.036 0.000 1.145 75 D HN -0.207 nan 8.370 nan 0.000 0.542 76 L N 3.410 124.637 121.223 0.006 0.000 2.341 76 L HA 0.224 4.562 4.340 -0.004 0.000 0.214 76 L C -1.694 175.139 176.870 -0.061 0.000 1.115 76 L CA 0.579 55.403 54.840 -0.025 0.000 0.820 76 L CB -1.068 40.969 42.059 -0.037 0.000 0.944 76 L HN 0.376 nan 8.230 nan 0.000 0.452 77 P HA 0.358 nan 4.420 nan 0.000 0.293 77 P C 0.576 177.848 177.300 -0.047 0.000 1.300 77 P CA 0.546 63.611 63.100 -0.058 0.000 0.792 77 P CB 1.626 33.293 31.700 -0.055 0.000 0.925 78 G N 3.250 112.019 108.800 -0.052 0.000 2.436 78 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.204 78 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.204 78 G C 1.047 175.898 174.900 -0.082 0.000 1.026 78 G CA 0.362 45.434 45.100 -0.047 0.000 0.658 78 G HN 0.620 nan 8.290 nan 0.000 0.499 79 A N 0.315 123.054 122.820 -0.134 0.000 1.930 79 A HA 0.544 4.862 4.320 -0.004 0.000 0.215 79 A C 2.208 179.718 177.584 -0.123 0.000 1.176 79 A CA 1.685 53.586 52.037 -0.227 0.000 0.632 79 A CB -0.307 18.438 19.000 -0.425 0.000 0.819 79 A HN 0.747 nan 8.150 nan 0.000 0.445 80 L N -0.659 120.511 121.223 -0.088 0.000 2.567 80 L HA 0.110 4.447 4.340 -0.004 0.000 0.225 80 L C 1.751 178.605 176.870 -0.027 0.000 1.119 80 L CA 0.283 55.089 54.840 -0.056 0.000 0.871 80 L CB 0.070 42.078 42.059 -0.086 0.000 1.036 80 L HN 0.178 nan 8.230 nan 0.000 0.459 81 S N 0.381 116.064 115.700 -0.028 0.000 2.603 81 S HA 0.092 4.560 4.470 -0.004 0.000 0.220 81 S C 2.067 176.681 174.600 0.022 0.000 0.967 81 S CA 0.646 58.843 58.200 -0.006 0.000 0.920 81 S CB 0.174 63.367 63.200 -0.012 0.000 0.773 81 S HN 0.452 nan 8.310 nan 0.000 0.529 82 A N 1.063 123.897 122.820 0.024 0.000 1.930 82 A HA 0.091 4.408 4.320 -0.004 0.000 0.217 82 A C 1.806 179.440 177.584 0.083 0.000 1.175 82 A CA 1.037 53.103 52.037 0.048 0.000 0.627 82 A CB -0.243 18.784 19.000 0.044 0.000 0.815 82 A HN 0.509 nan 8.150 nan 0.000 0.443 83 L N -1.510 119.774 121.223 0.101 0.000 2.609 83 L HA 0.053 4.390 4.340 -0.004 0.000 0.230 83 L C 2.561 179.581 176.870 0.249 0.000 1.087 83 L CA 0.715 55.679 54.840 0.207 0.000 0.874 83 L CB 0.010 42.217 42.059 0.246 0.000 1.114 83 L HN 0.483 nan 8.230 nan 0.000 0.488 84 S N 0.655 116.413 115.700 0.097 0.000 2.354 84 S HA -0.279 4.189 4.470 -0.004 0.000 0.219 84 S C 1.843 176.468 174.600 0.043 0.000 1.035 84 S CA 2.111 60.333 58.200 0.035 0.000 1.037 84 S CB -0.243 62.931 63.200 -0.043 0.000 0.956 84 S HN 0.557 nan 8.310 nan 0.000 0.428 85 D N 0.804 121.234 120.400 0.051 0.000 2.204 85 D HA -0.215 4.422 4.640 -0.004 0.000 0.189 85 D C 2.089 178.457 176.300 0.112 0.000 1.006 85 D CA 2.074 56.149 54.000 0.125 0.000 0.855 85 D CB -0.780 40.144 40.800 0.208 0.000 0.946 85 D HN 0.452 nan 8.370 nan 0.000 0.448 86 L N 0.159 121.441 121.223 0.098 0.000 1.970 86 L HA -0.211 4.126 4.340 -0.004 0.000 0.212 86 L C 2.596 179.453 176.870 -0.021 0.000 1.071 86 L CA 2.267 57.117 54.840 0.017 0.000 0.751 86 L CB -0.832 41.193 42.059 -0.057 0.000 0.889 86 L HN 0.134 nan 8.230 nan 0.000 0.432 87 H N -0.626 118.488 119.070 0.072 0.000 2.326 87 H HA 0.008 4.561 4.556 -0.004 0.000 0.301 87 H C 2.103 177.475 175.328 0.074 0.000 1.081 87 H CA 1.579 57.680 56.048 0.089 0.000 1.334 87 H CB -0.435 29.437 29.762 0.182 0.000 1.385 87 H HN 0.540 nan 8.280 nan 0.000 0.504 88 A N 0.116 123.037 122.820 0.167 0.000 1.874 88 A HA -0.110 4.207 4.320 -0.004 0.000 0.214 88 A C 1.676 179.266 177.584 0.010 0.000 1.189 88 A CA 1.582 53.674 52.037 0.090 0.000 0.615 88 A CB -0.475 18.480 19.000 -0.075 0.000 0.830 88 A HN 0.520 nan 8.150 nan 0.000 0.443 89 H N -1.516 117.633 119.070 0.131 0.000 2.361 89 H HA 0.168 4.721 4.556 -0.004 0.000 0.308 89 H C 1.947 177.300 175.328 0.043 0.000 1.053 89 H CA 1.039 57.135 56.048 0.080 0.000 1.377 89 H CB 0.157 29.959 29.762 0.067 0.000 1.434 89 H HN 0.321 nan 8.280 nan 0.000 0.548 90 K N 0.788 121.295 120.400 0.178 0.000 2.365 90 K HA 0.035 4.352 4.320 -0.004 0.000 0.197 90 K C 1.101 177.721 176.600 0.033 0.000 1.042 90 K CA 0.509 56.847 56.287 0.085 0.000 0.987 90 K CB 0.408 32.947 32.500 0.064 0.000 0.779 90 K HN 0.275 nan 8.250 nan 0.000 0.484 91 L N -0.007 121.231 121.223 0.025 0.000 2.672 91 L HA 0.199 4.536 4.340 -0.004 0.000 0.236 91 L C -0.117 176.775 176.870 0.037 0.000 1.092 91 L CA -0.265 54.574 54.840 -0.001 0.000 0.887 91 L CB 0.438 42.458 42.059 -0.065 0.000 1.168 91 L HN 0.038 nan 8.230 nan 0.000 0.502 92 R N 0.874 121.398 120.500 0.040 0.000 3.158 92 R HA -0.149 4.188 4.340 -0.004 0.000 0.244 92 R C -0.135 176.202 176.300 0.061 0.000 0.900 92 R CA 0.239 56.346 56.100 0.013 0.000 0.618 92 R CB -2.397 27.901 30.300 -0.002 0.000 1.061 92 R HN 0.175 nan 8.270 nan 0.000 0.471 93 V N 0.666 120.608 119.914 0.046 0.000 3.051 93 V HA 0.070 4.188 4.120 -0.004 0.000 0.306 93 V C 0.813 176.886 176.094 -0.035 0.000 1.083 93 V CA -0.046 62.216 62.300 -0.064 0.000 1.104 93 V CB 1.397 33.200 31.823 -0.033 0.000 1.027 93 V HN 0.286 nan 8.190 nan 0.000 0.483 94 D N 5.711 126.037 120.400 -0.124 0.000 2.274 94 D HA 0.344 4.982 4.640 -0.004 0.000 0.239 94 D C -1.757 174.592 176.300 0.081 0.000 1.104 94 D CA -1.617 52.381 54.000 -0.004 0.000 0.840 94 D CB 2.095 42.929 40.800 0.055 0.000 1.100 94 D HN 0.347 nan 8.370 nan 0.000 0.477 95 P HA -0.181 nan 4.420 nan 0.000 0.218 95 P C 1.457 178.969 177.300 0.354 0.000 1.147 95 P CA 0.723 64.069 63.100 0.410 0.000 0.827 95 P CB 0.359 32.200 31.700 0.235 0.000 0.778 96 V N -0.780 119.217 119.914 0.138 0.000 2.759 96 V HA -0.208 3.909 4.120 -0.004 0.000 0.256 96 V C 1.593 177.660 176.094 -0.044 0.000 1.080 96 V CA 1.942 64.271 62.300 0.049 0.000 1.101 96 V CB -1.587 30.245 31.823 0.015 0.000 0.698 96 V HN 0.238 nan 8.190 nan 0.000 0.477 97 N N -0.052 118.550 118.700 -0.164 0.000 2.446 97 N HA 0.016 4.754 4.740 -0.004 0.000 0.179 97 N C 1.481 176.763 175.510 -0.380 0.000 1.054 97 N CA 0.750 53.589 53.050 -0.351 0.000 0.905 97 N CB -0.225 37.954 38.487 -0.514 0.000 0.973 97 N HN 0.468 nan 8.380 nan 0.000 0.448 98 F N 1.411 121.279 119.950 -0.136 0.000 2.206 98 F HA 0.067 4.592 4.527 -0.003 0.000 0.298 98 F C 2.173 177.911 175.800 -0.102 0.000 1.090 98 F CA 0.655 58.583 58.000 -0.120 0.000 1.323 98 F CB -0.164 38.761 39.000 -0.124 0.000 1.028 98 F HN -0.117 nan 8.300 nan 0.000 0.492 99 K N 0.125 120.577 120.400 0.087 0.000 2.032 99 K HA -0.190 4.128 4.320 -0.004 0.000 0.209 99 K C 1.900 178.459 176.600 -0.068 0.000 1.048 99 K CA 1.306 57.596 56.287 0.006 0.000 0.927 99 K CB -0.418 32.068 32.500 -0.023 0.000 0.712 99 K HN 0.123 nan 8.250 nan 0.000 0.441 100 L N 0.395 121.490 121.223 -0.213 0.000 2.027 100 L HA -0.143 4.194 4.340 -0.004 0.000 0.206 100 L C 2.173 178.919 176.870 -0.207 0.000 1.074 100 L CA 1.228 55.810 54.840 -0.429 0.000 0.745 100 L CB -0.785 40.834 42.059 -0.733 0.000 0.898 100 L HN 0.158 nan 8.230 nan 0.000 0.433 101 L N -0.701 120.426 121.223 -0.159 0.000 1.994 101 L HA -0.185 4.152 4.340 -0.004 0.000 0.208 101 L C 2.754 179.626 176.870 0.003 0.000 1.071 101 L CA 2.160 56.948 54.840 -0.087 0.000 0.745 101 L CB -0.981 41.013 42.059 -0.109 0.000 0.892 101 L HN 0.450 nan 8.230 nan 0.000 0.431 102 S N -1.672 114.056 115.700 0.046 0.000 2.419 102 S HA -0.283 4.184 4.470 -0.004 0.000 0.233 102 S C 2.194 176.876 174.600 0.136 0.000 1.016 102 S CA 1.187 59.445 58.200 0.097 0.000 0.974 102 S CB -0.978 62.278 63.200 0.093 0.000 0.786 102 S HN 0.761 nan 8.310 nan 0.000 0.492 103 H N 0.422 119.517 119.070 0.041 0.000 2.276 103 H HA -0.083 4.471 4.556 -0.004 0.000 0.301 103 H C 2.148 177.513 175.328 0.062 0.000 1.073 103 H CA 2.018 58.110 56.048 0.072 0.000 1.311 103 H CB -0.764 29.033 29.762 0.058 0.000 1.379 103 H HN 0.528 nan 8.280 nan 0.000 0.494 104 C N 1.044 120.318 119.300 -0.043 0.000 2.401 104 C HA -0.173 4.285 4.460 -0.004 0.000 0.276 104 C C 3.013 177.927 174.990 -0.126 0.000 1.233 104 C CA 0.916 59.872 59.018 -0.102 0.000 1.753 104 C CB -1.331 26.413 27.740 0.006 0.000 2.029 104 C HN 0.572 nan 8.230 nan 0.000 0.478 105 L N 0.310 121.507 121.223 -0.043 0.000 2.129 105 L HA -0.153 4.185 4.340 -0.004 0.000 0.212 105 L C 2.165 179.032 176.870 -0.004 0.000 1.087 105 L CA 1.822 56.668 54.840 0.009 0.000 0.757 105 L CB -0.657 41.468 42.059 0.110 0.000 0.896 105 L HN 0.346 nan 8.230 nan 0.000 0.434 106 L N -2.775 118.439 121.223 -0.015 0.000 2.071 106 L HA -0.105 4.232 4.340 -0.004 0.000 0.201 106 L C 2.384 179.058 176.870 -0.327 0.000 1.076 106 L CA 0.681 55.511 54.840 -0.016 0.000 0.755 106 L CB -0.623 41.553 42.059 0.194 0.000 0.915 106 L HN -0.043 nan 8.230 nan 0.000 0.445 107 V N 0.154 119.849 119.914 -0.365 0.000 2.311 107 V HA -0.415 3.702 4.120 -0.004 0.000 0.256 107 V C 2.578 178.410 176.094 -0.436 0.000 1.077 107 V CA 2.605 64.654 62.300 -0.418 0.000 1.067 107 V CB -1.086 30.517 31.823 -0.367 0.000 0.659 107 V HN 0.529 nan 8.190 nan 0.000 0.451 108 T N -0.086 114.225 114.554 -0.405 0.000 2.674 108 T HA -0.163 4.185 4.350 -0.004 0.000 0.265 108 T C 1.799 176.123 174.700 -0.626 0.000 1.039 108 T CA 1.669 63.462 62.100 -0.512 0.000 1.150 108 T CB -0.329 68.251 68.868 -0.481 0.000 0.864 108 T HN 0.217 nan 8.240 nan 0.000 0.427 109 L N 1.100 122.010 121.223 -0.521 0.000 2.093 109 L HA 0.078 4.415 4.340 -0.004 0.000 0.208 109 L C 2.781 179.350 176.870 -0.501 0.000 1.085 109 L CA 1.402 55.996 54.840 -0.409 0.000 0.755 109 L CB -1.266 40.740 42.059 -0.088 0.000 0.904 109 L HN 0.229 nan 8.230 nan 0.000 0.435 110 A N -0.816 121.423 122.820 -0.968 0.000 1.883 110 A HA -0.264 4.053 4.320 -0.004 0.000 0.217 110 A C 2.596 179.916 177.584 -0.441 0.000 1.186 110 A CA 2.323 53.721 52.037 -1.065 0.000 0.624 110 A CB -0.995 17.264 19.000 -1.235 0.000 0.822 110 A HN 0.504 nan 8.150 nan 0.000 0.444 111 S N -1.016 114.458 115.700 -0.377 0.000 2.371 111 S HA -0.199 4.268 4.470 -0.004 0.000 0.224 111 S C 1.875 176.398 174.600 -0.128 0.000 1.029 111 S CA 1.398 59.474 58.200 -0.207 0.000 0.978 111 S CB -0.889 62.206 63.200 -0.174 0.000 0.833 111 S HN 0.737 nan 8.310 nan 0.000 0.466 112 H N -0.517 118.286 119.070 -0.444 0.000 2.470 112 H HA 0.120 4.674 4.556 -0.004 0.000 0.289 112 H C 0.240 175.189 175.328 -0.630 0.000 1.033 112 H CA 1.060 56.760 56.048 -0.581 0.000 1.331 112 H CB 0.118 29.360 29.762 -0.868 0.000 1.414 112 H HN 0.598 nan 8.280 nan 0.000 0.545 113 H N -1.100 117.933 119.070 -0.061 0.000 2.616 113 H HA 0.114 4.667 4.556 -0.004 0.000 0.229 113 H C -1.967 173.379 175.328 0.030 0.000 1.418 113 H CA -1.643 54.400 56.048 -0.008 0.000 1.248 113 H CB 1.142 30.927 29.762 0.038 0.000 1.822 113 H HN 0.212 nan 8.280 nan 0.000 0.522 114 P HA -0.232 nan 4.420 nan 0.000 0.213 114 P C 1.804 179.195 177.300 0.151 0.000 1.170 114 P CA 1.799 64.965 63.100 0.110 0.000 0.898 114 P CB 0.259 31.987 31.700 0.046 0.000 0.787 115 A N 0.010 122.896 122.820 0.111 0.000 1.971 115 A HA -0.300 4.017 4.320 -0.004 0.000 0.222 115 A C 1.734 179.375 177.584 0.095 0.000 1.182 115 A CA 2.729 54.818 52.037 0.086 0.000 0.649 115 A CB -1.765 17.273 19.000 0.064 0.000 0.818 115 A HN 0.280 nan 8.150 nan 0.000 0.458 116 D N -1.787 118.687 120.400 0.123 0.000 2.183 116 D HA 0.004 4.641 4.640 -0.004 0.000 0.205 116 D C 0.778 177.171 176.300 0.155 0.000 0.962 116 D CA 0.385 54.453 54.000 0.112 0.000 0.849 116 D CB -0.254 40.603 40.800 0.096 0.000 0.978 116 D HN 0.392 nan 8.370 nan 0.000 0.488 117 F N 2.898 122.881 119.950 0.056 0.000 2.626 117 F HA 0.099 4.623 4.527 -0.004 0.000 0.368 117 F C 0.381 176.214 175.800 0.055 0.000 1.227 117 F CA -0.374 57.658 58.000 0.053 0.000 1.302 117 F CB -0.992 38.016 39.000 0.012 0.000 1.733 117 F HN -0.194 nan 8.300 nan 0.000 0.672 118 T N 1.468 115.979 114.554 -0.071 0.000 2.909 118 T HA 0.259 4.606 4.350 -0.004 0.000 0.289 118 T C -1.527 173.096 174.700 -0.129 0.000 1.005 118 T CA -1.905 60.160 62.100 -0.057 0.000 1.084 118 T CB 1.398 70.255 68.868 -0.017 0.000 0.975 118 T HN 0.042 nan 8.240 nan 0.000 0.509 119 P HA -0.244 nan 4.420 nan 0.000 0.217 119 P C 1.672 178.920 177.300 -0.087 0.000 1.158 119 P CA 1.959 65.047 63.100 -0.019 0.000 0.887 119 P CB -0.344 31.359 31.700 0.005 0.000 0.792 120 A N -1.001 121.777 122.820 -0.070 0.000 1.902 120 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 120 A C 2.378 179.912 177.584 -0.083 0.000 1.181 120 A CA 2.077 54.074 52.037 -0.067 0.000 0.623 120 A CB -1.553 17.422 19.000 -0.042 0.000 0.818 120 A HN 0.082 nan 8.150 nan 0.000 0.443 121 V N -0.425 119.429 119.914 -0.099 0.000 2.255 121 V HA -0.257 3.860 4.120 -0.004 0.000 0.243 121 V C 2.386 178.401 176.094 -0.131 0.000 1.038 121 V CA 1.958 64.203 62.300 -0.093 0.000 1.008 121 V CB -1.256 30.524 31.823 -0.071 0.000 0.645 121 V HN 0.841 nan 8.190 nan 0.000 0.449 122 H N 0.751 119.523 119.070 -0.496 0.000 2.337 122 H HA -0.339 4.215 4.556 -0.003 0.000 0.288 122 H C 2.115 177.329 175.328 -0.190 0.000 1.117 122 H CA 2.125 57.804 56.048 -0.615 0.000 1.205 122 H CB 0.098 29.250 29.762 -1.017 0.000 1.353 122 H HN 0.432 nan 8.280 nan 0.000 0.480 123 A N -0.048 122.628 122.820 -0.239 0.000 1.929 123 A HA -0.081 4.236 4.320 -0.004 0.000 0.216 123 A C 2.645 180.174 177.584 -0.092 0.000 1.176 123 A CA 1.304 53.214 52.037 -0.212 0.000 0.628 123 A CB -0.406 18.495 19.000 -0.166 0.000 0.816 123 A HN 0.514 nan 8.150 nan 0.000 0.444 124 S N -0.048 115.616 115.700 -0.060 0.000 2.406 124 S HA -0.056 4.412 4.470 -0.004 0.000 0.228 124 S C 1.706 176.323 174.600 0.029 0.000 1.020 124 S CA 1.103 59.289 58.200 -0.022 0.000 0.965 124 S CB -0.293 62.886 63.200 -0.036 0.000 0.798 124 S HN 0.330 nan 8.310 nan 0.000 0.488 125 L N 2.127 123.383 121.223 0.055 0.000 1.976 125 L HA -0.055 4.282 4.340 -0.004 0.000 0.209 125 L C 2.216 179.223 176.870 0.229 0.000 1.071 125 L CA 1.747 56.691 54.840 0.173 0.000 0.746 125 L CB -1.251 40.957 42.059 0.247 0.000 0.890 125 L HN 0.201 nan 8.230 nan 0.000 0.432 126 D N -0.564 119.920 120.400 0.141 0.000 2.182 126 D HA -0.243 4.395 4.640 -0.004 0.000 0.201 126 D C 2.190 178.527 176.300 0.063 0.000 0.986 126 D CA 0.927 54.990 54.000 0.106 0.000 0.847 126 D CB 0.080 40.907 40.800 0.045 0.000 0.942 126 D HN 0.126 nan 8.370 nan 0.000 0.467 127 K N -1.427 119.005 120.400 0.054 0.000 2.362 127 K HA -0.095 4.222 4.320 -0.004 0.000 0.200 127 K C 1.460 178.105 176.600 0.075 0.000 1.046 127 K CA 0.795 57.105 56.287 0.038 0.000 0.952 127 K CB -0.147 32.366 32.500 0.021 0.000 0.753 127 K HN 0.284 nan 8.250 nan 0.000 0.466 128 F N -0.721 119.196 119.950 -0.055 0.000 2.553 128 F HA 0.205 4.729 4.527 -0.004 0.000 0.282 128 F C 1.097 176.844 175.800 -0.088 0.000 1.089 128 F CA -0.054 57.895 58.000 -0.084 0.000 1.411 128 F CB 0.129 39.060 39.000 -0.116 0.000 1.125 128 F HN -0.162 nan 8.300 nan 0.000 0.610 129 L N 0.861 121.947 121.223 -0.229 0.000 2.046 129 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 129 L C 2.866 179.579 176.870 -0.262 0.000 1.077 129 L CA 1.333 55.983 54.840 -0.318 0.000 0.747 129 L CB -1.250 40.805 42.059 -0.007 0.000 0.896 129 L HN 0.321 nan 8.230 nan 0.000 0.432 130 A N 0.327 123.059 122.820 -0.146 0.000 1.908 130 A HA -0.218 4.100 4.320 -0.004 0.000 0.218 130 A C 2.498 179.967 177.584 -0.191 0.000 1.181 130 A CA 2.156 54.114 52.037 -0.131 0.000 0.627 130 A CB -0.646 18.310 19.000 -0.073 0.000 0.818 130 A HN 0.518 nan 8.150 nan 0.000 0.445 131 S N -0.105 115.466 115.700 -0.216 0.000 2.382 131 S HA -0.128 4.339 4.470 -0.004 0.000 0.228 131 S C 1.769 176.199 174.600 -0.283 0.000 1.027 131 S CA 1.403 59.474 58.200 -0.216 0.000 0.991 131 S CB -0.845 62.255 63.200 -0.166 0.000 0.823 131 S HN 0.305 nan 8.310 nan 0.000 0.469 132 V N 2.418 122.087 119.914 -0.407 0.000 2.244 132 V HA -0.153 3.965 4.120 -0.004 0.000 0.244 132 V C 2.680 178.573 176.094 -0.335 0.000 1.042 132 V CA 2.065 64.137 62.300 -0.380 0.000 1.006 132 V CB -1.267 30.273 31.823 -0.471 0.000 0.641 132 V HN 0.500 nan 8.190 nan 0.000 0.446 133 S N -0.048 115.454 115.700 -0.330 0.000 2.387 133 S HA -0.263 4.204 4.470 -0.004 0.000 0.230 133 S C 1.999 176.292 174.600 -0.511 0.000 1.035 133 S CA 2.076 60.010 58.200 -0.443 0.000 1.014 133 S CB -0.604 62.449 63.200 -0.245 0.000 0.836 133 S HN 0.693 nan 8.310 nan 0.000 0.466 134 T N 2.166 116.518 114.554 -0.336 0.000 2.595 134 T HA -0.091 4.257 4.350 -0.004 0.000 0.264 134 T C 1.964 176.484 174.700 -0.299 0.000 1.058 134 T CA 1.500 63.429 62.100 -0.284 0.000 1.166 134 T CB -0.627 68.119 68.868 -0.203 0.000 0.863 134 T HN 0.185 nan 8.240 nan 0.000 0.415 135 V N 1.681 121.438 119.914 -0.260 0.000 2.332 135 V HA -0.161 3.957 4.120 -0.004 0.000 0.248 135 V C 2.522 178.470 176.094 -0.243 0.000 1.055 135 V CA 1.595 63.764 62.300 -0.219 0.000 1.038 135 V CB -0.727 30.994 31.823 -0.171 0.000 0.651 135 V HN 0.445 nan 8.190 nan 0.000 0.450 136 L N -0.531 120.505 121.223 -0.312 0.000 2.042 136 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 136 L C 2.409 179.091 176.870 -0.313 0.000 1.076 136 L CA 2.057 56.709 54.840 -0.313 0.000 0.749 136 L CB -1.170 40.617 42.059 -0.454 0.000 0.893 136 L HN 0.308 nan 8.230 nan 0.000 0.432 137 T N -0.975 113.305 114.554 -0.457 0.000 3.155 137 T HA -0.080 4.267 4.350 -0.004 0.000 0.264 137 T C 2.063 176.509 174.700 -0.424 0.000 1.160 137 T CA 0.773 62.673 62.100 -0.334 0.000 1.075 137 T CB -0.026 68.616 68.868 -0.376 0.000 0.921 137 T HN 0.254 nan 8.240 nan 0.000 0.533 138 S N 1.324 116.821 115.700 -0.339 0.000 2.353 138 S HA -0.067 4.401 4.470 -0.004 0.000 0.222 138 S C 1.864 176.241 174.600 -0.371 0.000 1.035 138 S CA 1.046 59.051 58.200 -0.324 0.000 1.025 138 S CB -0.071 63.005 63.200 -0.207 0.000 0.902 138 S HN 0.239 nan 8.310 nan 0.000 0.440 139 K N 1.217 121.437 120.400 -0.301 0.000 2.546 139 K HA 0.114 4.432 4.320 -0.004 0.000 0.198 139 K C 0.566 177.118 176.600 -0.080 0.000 1.028 139 K CA 0.152 56.307 56.287 -0.221 0.000 1.150 139 K CB -0.231 32.021 32.500 -0.412 0.000 0.876 139 K HN 0.778 nan 8.250 nan 0.000 0.508 140 Y N -1.956 118.306 120.300 -0.063 0.000 2.499 140 Y HA 0.330 4.878 4.550 -0.004 0.000 0.253 140 Y C 0.493 176.402 175.900 0.015 0.000 1.105 140 Y CA -1.013 57.097 58.100 0.018 0.000 1.240 140 Y CB 0.032 38.499 38.460 0.011 0.000 1.289 140 Y HN -0.118 nan 8.280 nan 0.000 0.534 141 R N 0.000 120.278 120.500 -0.369 0.000 2.786 141 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 141 R CA 0.000 55.970 56.100 -0.217 0.000 0.921 141 R CB 0.000 30.086 30.300 -0.356 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535