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 3a0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKNNV KTTWDKIGGH AAEYVAEGLT RMFTSFPTTK TYFHHIDVSP DATA SEQUENCE GSGDIKAHGK KVADALTTAV GHLDDLPTAL STLSDVHAHK LRVDPVNFKF DATA SEQUENCE LNHCLLVTLA AHLGADFTPS IHASLDKFFA SVSTVLTSK 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 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 3.778 125.008 121.223 0.011 0.000 2.331 2 L HA 0.559 4.883 4.340 -0.026 0.000 0.278 2 L C 1.141 178.009 176.870 -0.002 0.000 1.106 2 L CA 0.118 54.963 54.840 0.009 0.000 0.824 2 L CB 1.467 43.537 42.059 0.018 0.000 1.142 2 L HN 0.891 nan 8.230 nan 0.000 0.443 3 S N 2.196 117.891 115.700 -0.009 0.000 2.641 3 S HA 0.341 4.796 4.470 -0.026 0.000 0.261 3 S C 1.203 175.793 174.600 -0.017 0.000 1.257 3 S CA -0.131 58.061 58.200 -0.012 0.000 0.983 3 S CB 1.249 64.441 63.200 -0.014 0.000 0.990 3 S HN 0.675 nan 8.310 nan 0.000 0.572 4 A N 0.801 123.611 122.820 -0.017 0.000 1.902 4 A HA 0.181 4.485 4.320 -0.026 0.000 0.217 4 A C 2.421 179.990 177.584 -0.024 0.000 1.181 4 A CA 1.776 53.801 52.037 -0.020 0.000 0.623 4 A CB -1.774 17.216 19.000 -0.016 0.000 0.818 4 A HN 1.306 nan 8.150 nan 0.000 0.443 5 A N 0.230 123.036 122.820 -0.023 0.000 1.883 5 A HA -0.230 4.074 4.320 -0.026 0.000 0.217 5 A C 1.806 179.370 177.584 -0.033 0.000 1.186 5 A CA 1.917 53.939 52.037 -0.025 0.000 0.624 5 A CB -0.689 18.298 19.000 -0.022 0.000 0.822 5 A HN 0.486 nan 8.150 nan 0.000 0.444 6 D N -0.170 120.210 120.400 -0.033 0.000 2.116 6 D HA -0.167 4.458 4.640 -0.026 0.000 0.193 6 D C 1.910 178.172 176.300 -0.063 0.000 0.998 6 D CA 1.633 55.608 54.000 -0.041 0.000 0.836 6 D CB -0.307 40.477 40.800 -0.026 0.000 0.951 6 D HN 0.518 nan 8.370 nan 0.000 0.449 7 K N 0.283 120.647 120.400 -0.059 0.000 2.097 7 K HA -0.092 4.212 4.320 -0.026 0.000 0.206 7 K C 1.832 178.380 176.600 -0.087 0.000 1.049 7 K CA 0.747 56.983 56.287 -0.084 0.000 0.933 7 K CB 0.033 32.498 32.500 -0.059 0.000 0.717 7 K HN 0.047 nan 8.250 nan 0.000 0.442 8 N N 0.882 119.548 118.700 -0.057 0.000 2.216 8 N HA -0.082 4.642 4.740 -0.026 0.000 0.183 8 N C 1.376 176.861 175.510 -0.042 0.000 1.017 8 N CA 0.877 53.901 53.050 -0.044 0.000 0.861 8 N CB -0.302 38.168 38.487 -0.029 0.000 0.986 8 N HN 0.177 nan 8.380 nan 0.000 0.428 9 N N 0.612 119.285 118.700 -0.046 0.000 2.166 9 N HA -0.075 4.650 4.740 -0.026 0.000 0.186 9 N C 1.827 177.308 175.510 -0.049 0.000 1.019 9 N CA 0.526 53.554 53.050 -0.037 0.000 0.856 9 N CB -0.418 38.046 38.487 -0.040 0.000 0.993 9 N HN 0.037 nan 8.380 nan 0.000 0.426 10 V N 1.652 121.496 119.914 -0.117 0.000 2.307 10 V HA -0.170 3.934 4.120 -0.026 0.000 0.245 10 V C 2.182 178.201 176.094 -0.125 0.000 1.045 10 V CA 1.442 63.613 62.300 -0.214 0.000 1.024 10 V CB -0.305 31.218 31.823 -0.499 0.000 0.651 10 V HN 0.297 nan 8.190 nan 0.000 0.449 11 K N -0.342 119.995 120.400 -0.105 0.000 2.026 11 K HA -0.148 4.156 4.320 -0.026 0.000 0.208 11 K C 2.259 178.887 176.600 0.048 0.000 1.048 11 K CA 1.873 58.143 56.287 -0.029 0.000 0.929 11 K CB -0.502 31.973 32.500 -0.043 0.000 0.713 11 K HN 0.419 nan 8.250 nan 0.000 0.439 12 T N 0.905 115.475 114.554 0.026 0.000 2.708 12 T HA -0.118 4.216 4.350 -0.026 0.000 0.266 12 T C 1.932 176.674 174.700 0.070 0.000 1.037 12 T CA 1.883 64.007 62.100 0.040 0.000 1.146 12 T CB -0.320 68.560 68.868 0.020 0.000 0.865 12 T HN 0.305 nan 8.240 nan 0.000 0.435 13 T N 0.678 115.287 114.554 0.092 0.000 2.777 13 T HA -0.100 4.234 4.350 -0.026 0.000 0.266 13 T C 1.577 176.379 174.700 0.170 0.000 1.040 13 T CA 0.723 62.903 62.100 0.134 0.000 1.141 13 T CB -0.318 68.649 68.868 0.166 0.000 0.868 13 T HN 0.490 nan 8.240 nan 0.000 0.444 14 W N 2.170 123.471 121.300 0.002 0.000 2.381 14 W HA -0.124 4.529 4.660 -0.012 0.000 0.301 14 W C 1.423 177.957 176.519 0.024 0.000 1.205 14 W CA 1.125 58.481 57.345 0.018 0.000 1.285 14 W CB -0.093 29.346 29.460 -0.037 0.000 1.133 14 W HN 0.280 nan 8.180 nan 0.000 0.521 15 D N -0.048 120.433 120.400 0.134 0.000 2.178 15 D HA -0.142 4.482 4.640 -0.026 0.000 0.202 15 D C 1.854 178.146 176.300 -0.013 0.000 0.974 15 D CA 1.313 55.340 54.000 0.044 0.000 0.841 15 D CB -0.254 40.581 40.800 0.058 0.000 0.953 15 D HN 0.161 nan 8.370 nan 0.000 0.478 16 K N 0.399 120.802 120.400 0.005 0.000 2.025 16 K HA -0.001 4.304 4.320 -0.026 0.000 0.207 16 K C 2.225 178.817 176.600 -0.012 0.000 1.049 16 K CA 0.433 56.726 56.287 0.009 0.000 0.933 16 K CB -0.089 32.434 32.500 0.039 0.000 0.714 16 K HN 0.026 nan 8.250 nan 0.000 0.438 17 I N 0.190 120.721 120.570 -0.065 0.000 2.194 17 I HA -0.297 3.857 4.170 -0.026 0.000 0.246 17 I C 1.683 177.686 176.117 -0.191 0.000 1.093 17 I CA 1.376 62.608 61.300 -0.113 0.000 1.355 17 I CB -0.664 37.156 38.000 -0.301 0.000 1.046 17 I HN 0.560 nan 8.210 nan 0.000 0.413 18 G N 0.338 108.975 108.800 -0.271 0.000 2.634 18 G HA2 -0.394 3.550 3.960 -0.026 0.000 0.318 18 G HA3 -0.394 3.550 3.960 -0.026 0.000 0.318 18 G C 0.998 175.728 174.900 -0.282 0.000 1.207 18 G CA 0.308 45.273 45.100 -0.225 0.000 0.987 18 G HN 0.492 nan 8.290 nan 0.000 0.547 19 G N -1.067 107.551 108.800 -0.304 0.000 2.650 19 G HA2 0.139 4.083 3.960 -0.026 0.000 0.214 19 G HA3 0.139 4.083 3.960 -0.026 0.000 0.214 19 G C 1.206 175.822 174.900 -0.474 0.000 1.136 19 G CA 1.353 46.244 45.100 -0.348 0.000 0.789 19 G HN 0.803 nan 8.290 nan 0.000 0.536 20 H N 0.443 119.266 119.070 -0.412 0.000 2.559 20 H HA 0.170 4.709 4.556 -0.027 0.000 0.273 20 H C 2.603 177.454 175.328 -0.794 0.000 1.000 20 H CA 0.595 56.237 56.048 -0.677 0.000 1.195 20 H CB 0.055 29.198 29.762 -1.032 0.000 1.368 20 H HN 0.411 nan 8.280 nan 0.000 0.592 21 A N 1.241 123.783 122.820 -0.464 0.000 1.933 21 A HA -0.061 4.243 4.320 -0.026 0.000 0.218 21 A C 2.692 180.176 177.584 -0.165 0.000 1.175 21 A CA 1.362 53.167 52.037 -0.386 0.000 0.628 21 A CB -0.547 18.193 19.000 -0.433 0.000 0.814 21 A HN 0.413 nan 8.150 nan 0.000 0.444 22 A N -0.405 122.336 122.820 -0.133 0.000 1.902 22 A HA -0.161 4.143 4.320 -0.026 0.000 0.217 22 A C 1.922 179.471 177.584 -0.057 0.000 1.181 22 A CA 1.679 53.685 52.037 -0.052 0.000 0.623 22 A CB -0.528 18.444 19.000 -0.048 0.000 0.818 22 A HN 0.616 nan 8.150 nan 0.000 0.443 23 E N -1.141 118.984 120.200 -0.126 0.000 2.070 23 E HA -0.221 4.113 4.350 -0.026 0.000 0.197 23 E C 1.775 178.387 176.600 0.020 0.000 1.004 23 E CA 1.742 58.090 56.400 -0.087 0.000 0.805 23 E CB -0.290 29.323 29.700 -0.144 0.000 0.744 23 E HN 0.861 nan 8.360 nan 0.000 0.451 24 Y N -0.777 119.442 120.300 -0.134 0.000 2.263 24 Y HA -0.157 4.376 4.550 -0.028 0.000 0.292 24 Y C 2.350 178.199 175.900 -0.085 0.000 1.130 24 Y CA 0.045 58.046 58.100 -0.165 0.000 1.179 24 Y CB 0.247 38.601 38.460 -0.176 0.000 0.998 24 Y HN -0.036 nan 8.280 nan 0.000 0.532 25 V N -0.144 119.841 119.914 0.118 0.000 2.379 25 V HA -0.283 3.821 4.120 -0.026 0.000 0.245 25 V C 2.537 178.637 176.094 0.009 0.000 1.044 25 V CA 1.531 63.870 62.300 0.065 0.000 1.036 25 V CB -1.066 30.812 31.823 0.093 0.000 0.664 25 V HN 0.434 nan 8.190 nan 0.000 0.453 26 A N -0.028 122.801 122.820 0.014 0.000 1.917 26 A HA -0.335 3.969 4.320 -0.026 0.000 0.219 26 A C 2.289 179.858 177.584 -0.025 0.000 1.182 26 A CA 2.357 54.393 52.037 -0.002 0.000 0.633 26 A CB -0.569 18.439 19.000 0.015 0.000 0.819 26 A HN 0.678 nan 8.150 nan 0.000 0.448 27 E N -0.556 119.643 120.200 -0.001 0.000 2.106 27 E HA -0.082 4.253 4.350 -0.026 0.000 0.192 27 E C 2.079 178.645 176.600 -0.057 0.000 0.984 27 E CA 1.029 57.424 56.400 -0.008 0.000 0.806 27 E CB -0.532 29.190 29.700 0.036 0.000 0.750 27 E HN 0.482 nan 8.360 nan 0.000 0.458 28 G N 1.638 110.397 108.800 -0.068 0.000 2.476 28 G HA2 -0.280 3.665 3.960 -0.026 0.000 0.218 28 G HA3 -0.280 3.665 3.960 -0.026 0.000 0.218 28 G C 1.592 176.369 174.900 -0.205 0.000 1.164 28 G CA 1.082 46.112 45.100 -0.116 0.000 0.768 28 G HN 0.233 nan 8.290 nan 0.000 0.560 29 L N 0.123 121.187 121.223 -0.265 0.000 2.017 29 L HA -0.092 4.232 4.340 -0.026 0.000 0.208 29 L C 3.251 179.725 176.870 -0.659 0.000 1.073 29 L CA 1.676 56.174 54.840 -0.570 0.000 0.745 29 L CB -0.902 40.870 42.059 -0.477 0.000 0.894 29 L HN 0.174 nan 8.230 nan 0.000 0.432 30 T N -0.548 113.851 114.554 -0.258 0.000 2.635 30 T HA -0.230 4.104 4.350 -0.026 0.000 0.267 30 T C 2.002 176.655 174.700 -0.078 0.000 1.040 30 T CA 1.500 63.560 62.100 -0.066 0.000 1.156 30 T CB -0.230 68.636 68.868 -0.004 0.000 0.863 30 T HN 0.271 nan 8.240 nan 0.000 0.430 31 R N 0.435 120.874 120.500 -0.100 0.000 2.096 31 R HA -0.078 4.247 4.340 -0.026 0.000 0.240 31 R C 2.583 178.848 176.300 -0.059 0.000 1.139 31 R CA 1.710 57.763 56.100 -0.079 0.000 0.952 31 R CB -0.463 29.790 30.300 -0.078 0.000 0.854 31 R HN 0.400 nan 8.270 nan 0.000 0.436 32 M N 0.087 119.629 119.600 -0.097 0.000 2.080 32 M HA -0.188 4.277 4.480 -0.026 0.000 0.260 32 M C 1.491 177.846 176.300 0.092 0.000 1.068 32 M CA 1.801 57.119 55.300 0.030 0.000 1.109 32 M CB -0.061 32.461 32.600 -0.131 0.000 1.342 32 M HN 0.029 nan 8.290 nan 0.000 0.405 33 F N 0.105 120.063 119.950 0.013 0.000 2.216 33 F HA -0.175 4.338 4.527 -0.025 0.000 0.300 33 F C 2.971 178.753 175.800 -0.029 0.000 1.085 33 F CA 1.790 59.788 58.000 -0.004 0.000 1.326 33 F CB -1.753 37.215 39.000 -0.054 0.000 1.027 33 F HN 0.332 nan 8.300 nan 0.000 0.497 34 T N -2.412 112.210 114.554 0.114 0.000 3.009 34 T HA -0.040 4.294 4.350 -0.026 0.000 0.258 34 T C 2.054 176.681 174.700 -0.122 0.000 1.063 34 T CA 1.436 63.538 62.100 0.004 0.000 1.139 34 T CB -0.315 68.549 68.868 -0.006 0.000 0.890 34 T HN 0.121 nan 8.240 nan 0.000 0.471 35 S N 0.292 115.840 115.700 -0.253 0.000 2.458 35 S HA 0.300 4.754 4.470 -0.026 0.000 0.223 35 S C -0.044 173.981 174.600 -0.959 0.000 1.019 35 S CA 0.088 57.907 58.200 -0.635 0.000 0.937 35 S CB -0.107 62.549 63.200 -0.907 0.000 0.788 35 S HN 0.597 nan 8.310 nan 0.000 0.511 36 F N 0.958 120.814 119.950 -0.156 0.000 2.531 36 F HA 0.394 4.908 4.527 -0.021 0.000 0.333 36 F C -2.335 173.445 175.800 -0.034 0.000 1.292 36 F CA -2.219 55.629 58.000 -0.254 0.000 1.184 36 F CB 1.107 39.707 39.000 -0.667 0.000 1.426 36 F HN -0.064 nan 8.300 nan 0.000 0.559 37 P HA -0.185 nan 4.420 nan 0.000 0.218 37 P C 2.038 179.442 177.300 0.172 0.000 1.148 37 P CA 1.448 64.621 63.100 0.122 0.000 0.822 37 P CB 0.176 31.907 31.700 0.053 0.000 0.784 38 T N -0.771 113.896 114.554 0.188 0.000 2.802 38 T HA -0.202 4.132 4.350 -0.026 0.000 0.269 38 T C 1.669 176.569 174.700 0.332 0.000 1.062 38 T CA 2.294 64.532 62.100 0.230 0.000 1.133 38 T CB -1.014 68.004 68.868 0.251 0.000 0.852 38 T HN 0.324 nan 8.240 nan 0.000 0.485 39 T N -0.762 114.047 114.554 0.426 0.000 2.995 39 T HA 0.044 4.379 4.350 -0.026 0.000 0.269 39 T C 1.789 176.862 174.700 0.621 0.000 1.091 39 T CA 0.732 63.179 62.100 0.578 0.000 1.128 39 T CB -0.267 68.930 68.868 0.549 0.000 0.891 39 T HN 0.465 nan 8.240 nan 0.000 0.492 40 K N 0.852 121.480 120.400 0.378 0.000 2.211 40 K HA -0.099 4.205 4.320 -0.026 0.000 0.204 40 K C 2.397 179.126 176.600 0.215 0.000 1.047 40 K CA 1.565 57.932 56.287 0.134 0.000 0.935 40 K CB -0.696 31.768 32.500 -0.061 0.000 0.728 40 K HN 0.353 nan 8.250 nan 0.000 0.452 41 T N 0.704 115.378 114.554 0.200 0.000 2.721 41 T HA -0.195 4.140 4.350 -0.026 0.000 0.268 41 T C 1.352 176.097 174.700 0.076 0.000 1.038 41 T CA 1.507 63.654 62.100 0.079 0.000 1.145 41 T CB -0.295 68.544 68.868 -0.048 0.000 0.858 41 T HN 0.284 nan 8.240 nan 0.000 0.459 42 Y N -0.971 119.436 120.300 0.180 0.000 2.544 42 Y HA 0.215 4.752 4.550 -0.022 0.000 0.286 42 Y C 0.958 176.713 175.900 -0.243 0.000 1.141 42 Y CA 0.188 58.273 58.100 -0.024 0.000 1.299 42 Y CB 0.071 38.450 38.460 -0.136 0.000 1.030 42 Y HN 0.210 nan 8.280 nan 0.000 0.543 43 F N -1.034 119.020 119.950 0.173 0.000 2.791 43 F HA 0.144 4.654 4.527 -0.028 0.000 0.308 43 F C 1.916 177.590 175.800 -0.209 0.000 1.138 43 F CA -0.711 57.251 58.000 -0.063 0.000 1.294 43 F CB -0.470 38.429 39.000 -0.169 0.000 0.975 43 F HN 0.218 nan 8.300 nan 0.000 0.512 44 H N -0.012 119.132 119.070 0.123 0.000 2.457 44 H HA -0.190 4.351 4.556 -0.026 0.000 0.297 44 H C 1.568 176.922 175.328 0.043 0.000 1.092 44 H CA 2.078 58.156 56.048 0.051 0.000 1.309 44 H CB -0.672 29.115 29.762 0.042 0.000 1.382 44 H HN 0.479 nan 8.280 nan 0.000 0.535 45 H N 1.043 119.782 119.070 -0.551 0.000 2.548 45 H HA 0.183 4.723 4.556 -0.027 0.000 0.268 45 H C 1.093 176.363 175.328 -0.096 0.000 0.975 45 H CA 0.343 56.223 56.048 -0.280 0.000 1.195 45 H CB -0.318 29.214 29.762 -0.383 0.000 1.397 45 H HN 0.538 nan 8.280 nan 0.000 0.572 46 I N -1.463 118.803 120.570 -0.508 0.000 2.910 46 I HA 0.351 4.505 4.170 -0.026 0.000 0.310 46 I C -0.486 175.531 176.117 -0.166 0.000 1.043 46 I CA -1.510 59.615 61.300 -0.291 0.000 1.053 46 I CB 1.963 39.781 38.000 -0.303 0.000 1.242 46 I HN -0.295 nan 8.210 nan 0.000 0.452 47 D N 2.946 123.285 120.400 -0.102 0.000 2.346 47 D HA 0.140 4.764 4.640 -0.026 0.000 0.260 47 D C 0.760 176.997 176.300 -0.104 0.000 1.252 47 D CA -0.192 53.759 54.000 -0.082 0.000 0.895 47 D CB 1.312 42.086 40.800 -0.043 0.000 1.097 47 D HN 0.535 nan 8.370 nan 0.000 0.489 48 V N 1.635 121.453 119.914 -0.160 0.000 3.542 48 V HA 0.184 4.288 4.120 -0.026 0.000 0.296 48 V C 0.730 176.757 176.094 -0.111 0.000 1.364 48 V CA -0.003 62.158 62.300 -0.231 0.000 1.118 48 V CB -1.043 30.391 31.823 -0.648 0.000 0.972 48 V HN 0.489 nan 8.190 nan 0.000 0.430 49 S N 0.380 116.040 115.700 -0.066 0.000 2.562 49 S HA 0.312 4.766 4.470 -0.026 0.000 0.281 49 S C -1.012 173.593 174.600 0.008 0.000 1.333 49 S CA -0.374 57.810 58.200 -0.026 0.000 1.052 49 S CB 0.838 64.022 63.200 -0.025 0.000 0.884 49 S HN 0.242 nan 8.310 nan 0.000 0.506 50 P HA -0.163 nan 4.420 nan 0.000 0.224 50 P C 1.075 178.392 177.300 0.028 0.000 1.153 50 P CA 2.206 65.325 63.100 0.032 0.000 0.947 50 P CB -0.341 31.370 31.700 0.019 0.000 0.790 51 G N -1.689 107.122 108.800 0.018 0.000 3.820 51 G HA2 0.241 4.185 3.960 -0.026 0.000 0.293 51 G HA3 0.241 4.185 3.960 -0.026 0.000 0.293 51 G C 0.003 174.914 174.900 0.018 0.000 1.152 51 G CA 0.067 45.178 45.100 0.019 0.000 0.921 51 G HN 0.381 nan 8.290 nan 0.000 0.544 52 S N -0.971 114.741 115.700 0.019 0.000 2.593 52 S HA 0.419 4.873 4.470 -0.026 0.000 0.269 52 S C 1.696 176.309 174.600 0.021 0.000 1.334 52 S CA 0.261 58.469 58.200 0.014 0.000 1.015 52 S CB 1.713 64.915 63.200 0.003 0.000 0.912 52 S HN 0.236 nan 8.310 nan 0.000 0.541 53 G N 0.735 109.546 108.800 0.018 0.000 2.443 53 G HA2 -0.120 3.825 3.960 -0.026 0.000 0.219 53 G HA3 -0.120 3.825 3.960 -0.026 0.000 0.219 53 G C 0.891 175.813 174.900 0.037 0.000 1.131 53 G CA 0.524 45.639 45.100 0.025 0.000 0.775 53 G HN 0.776 nan 8.290 nan 0.000 0.547 54 D N 0.831 121.250 120.400 0.032 0.000 2.117 54 D HA -0.086 4.538 4.640 -0.026 0.000 0.197 54 D C 2.508 178.858 176.300 0.083 0.000 0.987 54 D CA 0.522 54.550 54.000 0.047 0.000 0.829 54 D CB -0.088 40.715 40.800 0.006 0.000 0.961 54 D HN 0.372 nan 8.370 nan 0.000 0.460 55 I N 0.957 121.567 120.570 0.066 0.000 2.202 55 I HA -0.249 3.905 4.170 -0.026 0.000 0.242 55 I C 2.275 178.445 176.117 0.088 0.000 1.091 55 I CA 1.088 62.441 61.300 0.089 0.000 1.368 55 I CB -0.138 37.910 38.000 0.080 0.000 1.058 55 I HN -0.063 nan 8.210 nan 0.000 0.410 56 K N 1.085 121.521 120.400 0.058 0.000 2.032 56 K HA -0.189 4.116 4.320 -0.026 0.000 0.209 56 K C 2.262 178.894 176.600 0.053 0.000 1.048 56 K CA 1.700 58.013 56.287 0.043 0.000 0.927 56 K CB -0.368 32.148 32.500 0.026 0.000 0.712 56 K HN 0.324 nan 8.250 nan 0.000 0.441 57 A N 0.920 123.783 122.820 0.071 0.000 1.877 57 A HA -0.221 4.083 4.320 -0.026 0.000 0.216 57 A C 1.998 179.640 177.584 0.096 0.000 1.186 57 A CA 1.818 53.900 52.037 0.074 0.000 0.620 57 A CB -0.752 18.298 19.000 0.083 0.000 0.822 57 A HN 0.388 nan 8.150 nan 0.000 0.443 58 H N -0.583 118.528 119.070 0.068 0.000 2.389 58 H HA 0.027 4.567 4.556 -0.027 0.000 0.299 58 H C 2.188 177.561 175.328 0.075 0.000 1.081 58 H CA 1.649 57.755 56.048 0.097 0.000 1.345 58 H CB -0.430 29.414 29.762 0.137 0.000 1.393 58 H HN 0.376 nan 8.280 nan 0.000 0.520 59 G N 0.589 109.436 108.800 0.078 0.000 2.469 59 G HA2 -0.375 3.569 3.960 -0.026 0.000 0.219 59 G HA3 -0.375 3.569 3.960 -0.026 0.000 0.219 59 G C 1.684 176.587 174.900 0.004 0.000 1.150 59 G CA 1.033 46.152 45.100 0.031 0.000 0.763 59 G HN 0.445 nan 8.290 nan 0.000 0.561 60 K N 0.547 120.947 120.400 0.001 0.000 2.025 60 K HA -0.055 4.249 4.320 -0.026 0.000 0.207 60 K C 2.509 179.104 176.600 -0.007 0.000 1.049 60 K CA 1.241 57.530 56.287 0.003 0.000 0.933 60 K CB -0.210 32.294 32.500 0.005 0.000 0.714 60 K HN 0.210 nan 8.250 nan 0.000 0.438 61 K N 0.365 120.729 120.400 -0.060 0.000 2.074 61 K HA -0.142 4.163 4.320 -0.026 0.000 0.209 61 K C 2.074 178.641 176.600 -0.055 0.000 1.048 61 K CA 1.710 57.953 56.287 -0.074 0.000 0.926 61 K CB -0.172 32.240 32.500 -0.148 0.000 0.713 61 K HN 0.025 nan 8.250 nan 0.000 0.444 62 V N 1.388 121.239 119.914 -0.106 0.000 2.307 62 V HA -0.250 3.854 4.120 -0.026 0.000 0.245 62 V C 2.432 178.585 176.094 0.099 0.000 1.045 62 V CA 1.952 64.246 62.300 -0.010 0.000 1.024 62 V CB -0.804 31.011 31.823 -0.014 0.000 0.651 62 V HN 0.362 nan 8.190 nan 0.000 0.449 63 A N 0.197 123.099 122.820 0.135 0.000 1.903 63 A HA -0.325 3.979 4.320 -0.026 0.000 0.219 63 A C 1.983 179.735 177.584 0.280 0.000 1.191 63 A CA 2.413 54.612 52.037 0.270 0.000 0.638 63 A CB -0.779 18.333 19.000 0.186 0.000 0.823 63 A HN 0.551 nan 8.150 nan 0.000 0.451 64 D N -0.249 120.249 120.400 0.163 0.000 2.117 64 D HA -0.029 4.596 4.640 -0.026 0.000 0.197 64 D C 2.193 178.575 176.300 0.136 0.000 0.987 64 D CA 1.567 55.654 54.000 0.146 0.000 0.829 64 D CB -0.448 40.405 40.800 0.089 0.000 0.961 64 D HN 0.448 nan 8.370 nan 0.000 0.460 65 A N 0.220 123.105 122.820 0.107 0.000 2.015 65 A HA -0.049 4.256 4.320 -0.026 0.000 0.219 65 A C 2.303 179.937 177.584 0.083 0.000 1.163 65 A CA 0.650 52.739 52.037 0.087 0.000 0.646 65 A CB -0.530 18.515 19.000 0.075 0.000 0.806 65 A HN 0.202 nan 8.150 nan 0.000 0.448 66 L N -1.027 120.258 121.223 0.104 0.000 2.179 66 L HA -0.101 4.224 4.340 -0.026 0.000 0.208 66 L C 2.710 179.493 176.870 -0.144 0.000 1.096 66 L CA 1.455 56.307 54.840 0.020 0.000 0.779 66 L CB -0.633 41.453 42.059 0.044 0.000 0.922 66 L HN 0.328 nan 8.230 nan 0.000 0.443 67 T N -0.982 113.602 114.554 0.050 0.000 2.684 67 T HA -0.205 4.129 4.350 -0.026 0.000 0.267 67 T C 1.878 176.614 174.700 0.061 0.000 1.036 67 T CA 2.051 64.214 62.100 0.105 0.000 1.148 67 T CB -0.279 68.805 68.868 0.360 0.000 0.863 67 T HN 0.315 nan 8.240 nan 0.000 0.436 68 T N 1.967 116.589 114.554 0.115 0.000 2.684 68 T HA -0.098 4.237 4.350 -0.026 0.000 0.267 68 T C 2.362 177.184 174.700 0.203 0.000 1.036 68 T CA 1.294 63.497 62.100 0.172 0.000 1.148 68 T CB -0.629 68.312 68.868 0.122 0.000 0.863 68 T HN 0.447 nan 8.240 nan 0.000 0.436 69 A N 0.947 123.841 122.820 0.124 0.000 1.908 69 A HA -0.093 4.211 4.320 -0.026 0.000 0.218 69 A C 2.566 180.237 177.584 0.146 0.000 1.181 69 A CA 1.624 53.764 52.037 0.170 0.000 0.627 69 A CB -1.045 18.076 19.000 0.202 0.000 0.818 69 A HN 0.385 nan 8.150 nan 0.000 0.445 70 V N -0.186 119.698 119.914 -0.050 0.000 2.490 70 V HA -0.155 3.950 4.120 -0.026 0.000 0.250 70 V C 2.599 178.624 176.094 -0.114 0.000 1.061 70 V CA 1.741 63.891 62.300 -0.251 0.000 1.064 70 V CB -1.276 30.252 31.823 -0.491 0.000 0.670 70 V HN 0.630 nan 8.190 nan 0.000 0.461 71 G N -1.537 107.237 108.800 -0.043 0.000 2.744 71 G HA2 -0.116 3.829 3.960 -0.026 0.000 0.211 71 G HA3 -0.116 3.829 3.960 -0.026 0.000 0.211 71 G C 0.603 175.308 174.900 -0.325 0.000 1.143 71 G CA 0.262 45.268 45.100 -0.157 0.000 0.788 71 G HN 0.681 nan 8.290 nan 0.000 0.534 72 H N -1.067 118.000 119.070 -0.006 0.000 2.924 72 H HA 0.293 4.831 4.556 -0.030 0.000 0.229 72 H C 1.459 176.794 175.328 0.012 0.000 1.345 72 H CA -0.510 55.541 56.048 0.005 0.000 1.044 72 H CB 0.342 30.112 29.762 0.013 0.000 2.221 72 H HN 0.076 nan 8.280 nan 0.000 0.574 73 L N -0.091 121.173 121.223 0.069 0.000 2.187 73 L HA -0.174 4.150 4.340 -0.026 0.000 0.213 73 L C 1.177 178.081 176.870 0.056 0.000 1.100 73 L CA 1.308 56.183 54.840 0.060 0.000 0.765 73 L CB 0.071 42.124 42.059 -0.010 0.000 0.904 73 L HN 0.464 nan 8.230 nan 0.000 0.437 74 D N -1.137 119.291 120.400 0.047 0.000 2.333 74 D HA -0.043 4.582 4.640 -0.026 0.000 0.208 74 D C 0.291 176.617 176.300 0.044 0.000 0.984 74 D CA 0.786 54.807 54.000 0.035 0.000 0.873 74 D CB 0.297 41.110 40.800 0.021 0.000 0.935 74 D HN 0.175 nan 8.370 nan 0.000 0.521 75 D N 0.105 120.545 120.400 0.068 0.000 2.714 75 D HA 0.139 4.763 4.640 -0.026 0.000 0.264 75 D C 1.099 177.427 176.300 0.047 0.000 1.231 75 D CA -0.203 53.827 54.000 0.051 0.000 0.802 75 D CB 0.119 40.947 40.800 0.047 0.000 1.319 75 D HN -0.123 nan 8.370 nan 0.000 0.528 76 L N 1.387 122.633 121.223 0.039 0.000 2.093 76 L HA 0.033 4.358 4.340 -0.026 0.000 0.208 76 L C -0.632 176.231 176.870 -0.013 0.000 1.085 76 L CA 0.989 55.842 54.840 0.022 0.000 0.755 76 L CB -0.977 41.093 42.059 0.019 0.000 0.904 76 L HN 0.264 nan 8.230 nan 0.000 0.435 77 P HA -0.120 nan 4.420 nan 0.000 0.219 77 P C 1.458 178.743 177.300 -0.025 0.000 1.146 77 P CA 1.328 64.415 63.100 -0.021 0.000 0.808 77 P CB 0.005 31.695 31.700 -0.017 0.000 0.779 78 T N -1.102 113.434 114.554 -0.029 0.000 2.894 78 T HA 0.061 4.396 4.350 -0.026 0.000 0.258 78 T C 1.908 176.556 174.700 -0.087 0.000 1.043 78 T CA 1.157 63.231 62.100 -0.042 0.000 1.141 78 T CB -0.754 68.096 68.868 -0.030 0.000 0.873 78 T HN -0.005 nan 8.240 nan 0.000 0.449 79 A N 1.269 124.006 122.820 -0.139 0.000 1.933 79 A HA 0.098 4.403 4.320 -0.026 0.000 0.218 79 A C 1.950 179.454 177.584 -0.134 0.000 1.175 79 A CA 1.111 52.992 52.037 -0.260 0.000 0.628 79 A CB -0.631 18.092 19.000 -0.462 0.000 0.814 79 A HN 0.490 nan 8.150 nan 0.000 0.444 80 L N -0.869 120.312 121.223 -0.069 0.000 2.628 80 L HA 0.089 4.414 4.340 -0.026 0.000 0.229 80 L C 2.232 179.100 176.870 -0.003 0.000 1.137 80 L CA 0.215 55.039 54.840 -0.028 0.000 0.909 80 L CB -0.132 41.912 42.059 -0.025 0.000 1.137 80 L HN 0.353 nan 8.230 nan 0.000 0.470 81 S N 0.486 116.177 115.700 -0.014 0.000 2.393 81 S HA -0.290 4.164 4.470 -0.026 0.000 0.235 81 S C 2.055 176.668 174.600 0.022 0.000 1.061 81 S CA 2.644 60.845 58.200 0.002 0.000 1.129 81 S CB -0.086 63.105 63.200 -0.013 0.000 1.011 81 S HN 0.474 nan 8.310 nan 0.000 0.436 82 T N 2.459 117.022 114.554 0.015 0.000 2.720 82 T HA -0.003 4.331 4.350 -0.026 0.000 0.268 82 T C 1.726 176.466 174.700 0.066 0.000 1.037 82 T CA 1.358 63.473 62.100 0.026 0.000 1.144 82 T CB -0.325 68.552 68.868 0.015 0.000 0.864 82 T HN 0.304 nan 8.240 nan 0.000 0.444 83 L N 0.720 122.002 121.223 0.098 0.000 2.141 83 L HA -0.073 4.251 4.340 -0.026 0.000 0.209 83 L C 2.843 179.872 176.870 0.266 0.000 1.094 83 L CA 0.975 55.940 54.840 0.208 0.000 0.763 83 L CB -0.718 41.456 42.059 0.192 0.000 0.908 83 L HN 0.307 nan 8.230 nan 0.000 0.437 84 S N 0.249 116.035 115.700 0.143 0.000 2.356 84 S HA -0.251 4.204 4.470 -0.026 0.000 0.223 84 S C 1.508 176.220 174.600 0.186 0.000 1.032 84 S CA 1.978 60.257 58.200 0.132 0.000 1.005 84 S CB -0.187 63.056 63.200 0.073 0.000 0.867 84 S HN 0.426 nan 8.310 nan 0.000 0.449 85 D N -0.049 120.446 120.400 0.159 0.000 2.126 85 D HA -0.132 4.492 4.640 -0.026 0.000 0.190 85 D C 1.983 178.362 176.300 0.132 0.000 1.001 85 D CA 1.817 55.910 54.000 0.155 0.000 0.841 85 D CB -0.203 40.601 40.800 0.006 0.000 0.949 85 D HN 0.277 nan 8.370 nan 0.000 0.446 86 V N -0.269 119.687 119.914 0.069 0.000 2.295 86 V HA -0.262 3.842 4.120 -0.026 0.000 0.246 86 V C 1.785 177.830 176.094 -0.081 0.000 1.049 86 V CA 2.005 64.278 62.300 -0.044 0.000 1.024 86 V CB -0.522 31.216 31.823 -0.140 0.000 0.648 86 V HN 0.338 nan 8.190 nan 0.000 0.447 87 H N -0.519 118.614 119.070 0.106 0.000 2.431 87 H HA 0.251 4.793 4.556 -0.022 0.000 0.295 87 H C 2.112 177.493 175.328 0.088 0.000 1.038 87 H CA 1.336 57.459 56.048 0.124 0.000 1.360 87 H CB -0.141 29.745 29.762 0.208 0.000 1.433 87 H HN 0.432 nan 8.280 nan 0.000 0.536 88 A N -0.463 122.452 122.820 0.159 0.000 1.956 88 A HA 0.011 4.316 4.320 -0.026 0.000 0.212 88 A C 1.423 178.996 177.584 -0.017 0.000 1.188 88 A CA 0.791 52.848 52.037 0.034 0.000 0.675 88 A CB -0.138 18.830 19.000 -0.053 0.000 0.845 88 A HN 0.358 nan 8.150 nan 0.000 0.455 89 H N -0.761 118.328 119.070 0.031 0.000 2.361 89 H HA 0.135 4.675 4.556 -0.027 0.000 0.308 89 H C 2.068 177.404 175.328 0.014 0.000 1.053 89 H CA 1.609 57.667 56.048 0.017 0.000 1.377 89 H CB 0.176 29.943 29.762 0.008 0.000 1.434 89 H HN 0.421 nan 8.280 nan 0.000 0.548 90 K N 0.756 121.242 120.400 0.143 0.000 2.029 90 K HA -0.006 4.299 4.320 -0.026 0.000 0.205 90 K C 1.621 178.249 176.600 0.047 0.000 1.042 90 K CA 0.957 57.282 56.287 0.064 0.000 0.949 90 K CB 0.010 32.520 32.500 0.017 0.000 0.740 90 K HN 0.164 nan 8.250 nan 0.000 0.442 91 L N 0.648 121.895 121.223 0.041 0.000 2.341 91 L HA 0.132 4.456 4.340 -0.026 0.000 0.214 91 L C 0.340 177.300 176.870 0.151 0.000 1.115 91 L CA 0.241 55.132 54.840 0.084 0.000 0.820 91 L CB -0.205 41.892 42.059 0.064 0.000 0.944 91 L HN 0.217 nan 8.230 nan 0.000 0.452 92 R N -0.468 120.106 120.500 0.123 0.000 3.422 92 R HA -0.127 4.198 4.340 -0.026 0.000 0.267 92 R C -0.459 175.956 176.300 0.191 0.000 1.074 92 R CA -0.075 56.096 56.100 0.118 0.000 0.718 92 R CB -2.595 27.756 30.300 0.085 0.000 1.157 92 R HN 0.106 nan 8.270 nan 0.000 0.440 93 V N 1.444 121.478 119.914 0.199 0.000 2.529 93 V HA -0.016 4.088 4.120 -0.026 0.000 0.292 93 V C 1.186 177.379 176.094 0.165 0.000 1.028 93 V CA -0.034 62.363 62.300 0.161 0.000 1.074 93 V CB 0.996 32.872 31.823 0.089 0.000 0.958 93 V HN 0.163 nan 8.190 nan 0.000 0.481 94 D N 7.803 128.312 120.400 0.182 0.000 2.450 94 D HA 0.051 4.675 4.640 -0.026 0.000 0.247 94 D C -1.392 174.962 176.300 0.089 0.000 1.162 94 D CA -1.502 52.567 54.000 0.115 0.000 0.879 94 D CB 1.858 42.734 40.800 0.126 0.000 1.163 94 D HN 0.263 nan 8.370 nan 0.000 0.472 95 P HA -0.137 nan 4.420 nan 0.000 0.221 95 P C 1.599 178.879 177.300 -0.033 0.000 1.145 95 P CA 0.215 63.346 63.100 0.052 0.000 0.795 95 P CB 0.262 31.917 31.700 -0.075 0.000 0.775 96 V N 0.237 120.058 119.914 -0.155 0.000 2.568 96 V HA -0.285 3.819 4.120 -0.026 0.000 0.253 96 V C 1.667 177.315 176.094 -0.745 0.000 1.072 96 V CA 2.178 64.217 62.300 -0.436 0.000 1.084 96 V CB -1.312 30.238 31.823 -0.456 0.000 0.676 96 V HN 0.111 nan 8.190 nan 0.000 0.469 97 N N -0.477 117.988 118.700 -0.390 0.000 2.244 97 N HA -0.099 4.625 4.740 -0.026 0.000 0.183 97 N C 1.549 176.855 175.510 -0.340 0.000 1.016 97 N CA 1.562 54.402 53.050 -0.350 0.000 0.866 97 N CB -0.317 38.044 38.487 -0.209 0.000 0.980 97 N HN 0.551 nan 8.380 nan 0.000 0.430 98 F N 1.383 121.181 119.950 -0.254 0.000 2.186 98 F HA -0.018 4.505 4.527 -0.006 0.000 0.299 98 F C 2.042 177.733 175.800 -0.182 0.000 1.090 98 F CA 0.895 58.781 58.000 -0.190 0.000 1.307 98 F CB -0.053 38.843 39.000 -0.173 0.000 1.019 98 F HN -0.051 nan 8.300 nan 0.000 0.489 99 K N -0.095 120.246 120.400 -0.098 0.000 2.057 99 K HA -0.158 4.146 4.320 -0.026 0.000 0.207 99 K C 2.029 178.599 176.600 -0.050 0.000 1.049 99 K CA 1.561 57.788 56.287 -0.099 0.000 0.931 99 K CB -0.604 31.784 32.500 -0.185 0.000 0.714 99 K HN 0.272 nan 8.250 nan 0.000 0.440 100 F N 0.876 120.660 119.950 -0.276 0.000 2.095 100 F HA -0.242 4.273 4.527 -0.021 0.000 0.298 100 F C 2.405 178.097 175.800 -0.180 0.000 1.104 100 F CA 0.172 57.872 58.000 -0.501 0.000 1.232 100 F CB -0.228 38.343 39.000 -0.716 0.000 0.987 100 F HN 0.009 nan 8.300 nan 0.000 0.475 101 L N 0.884 122.106 121.223 -0.001 0.000 2.056 101 L HA -0.175 4.150 4.340 -0.026 0.000 0.207 101 L C 1.903 178.709 176.870 -0.106 0.000 1.078 101 L CA 1.681 56.467 54.840 -0.090 0.000 0.749 101 L CB -1.052 40.871 42.059 -0.227 0.000 0.901 101 L HN -0.060 nan 8.230 nan 0.000 0.433 102 N N -0.817 117.835 118.700 -0.079 0.000 2.069 102 N HA -0.257 4.467 4.740 -0.026 0.000 0.191 102 N C 1.950 177.489 175.510 0.049 0.000 1.031 102 N CA 1.714 54.707 53.050 -0.095 0.000 0.852 102 N CB -0.681 37.851 38.487 0.075 0.000 1.018 102 N HN 0.594 nan 8.380 nan 0.000 0.423 103 H N 0.235 119.339 119.070 0.057 0.000 2.353 103 H HA -0.039 4.501 4.556 -0.028 0.000 0.300 103 H C 1.573 176.952 175.328 0.084 0.000 1.090 103 H CA 1.512 57.630 56.048 0.118 0.000 1.327 103 H CB -0.079 29.783 29.762 0.166 0.000 1.383 103 H HN 0.195 nan 8.280 nan 0.000 0.508 104 C N 0.915 120.216 119.300 0.002 0.000 2.425 104 C HA -0.084 4.361 4.460 -0.026 0.000 0.277 104 C C 3.122 178.030 174.990 -0.138 0.000 1.280 104 C CA 0.447 59.413 59.018 -0.087 0.000 1.744 104 C CB -1.061 26.682 27.740 0.006 0.000 1.989 104 C HN 0.492 nan 8.230 nan 0.000 0.491 105 L N 0.381 121.520 121.223 -0.140 0.000 2.012 105 L HA -0.184 4.141 4.340 -0.026 0.000 0.210 105 L C 2.546 179.378 176.870 -0.064 0.000 1.073 105 L CA 1.560 56.319 54.840 -0.134 0.000 0.748 105 L CB -0.694 41.172 42.059 -0.320 0.000 0.891 105 L HN 0.364 nan 8.230 nan 0.000 0.431 106 L N -1.111 120.105 121.223 -0.011 0.000 2.093 106 L HA -0.167 4.158 4.340 -0.026 0.000 0.208 106 L C 2.549 179.242 176.870 -0.294 0.000 1.085 106 L CA 0.594 55.428 54.840 -0.009 0.000 0.755 106 L CB -0.571 41.576 42.059 0.148 0.000 0.904 106 L HN 0.045 nan 8.230 nan 0.000 0.435 107 V N -0.268 119.467 119.914 -0.299 0.000 2.287 107 V HA -0.328 3.777 4.120 -0.026 0.000 0.248 107 V C 2.570 178.478 176.094 -0.310 0.000 1.053 107 V CA 2.505 64.609 62.300 -0.327 0.000 1.027 107 V CB -0.815 30.803 31.823 -0.341 0.000 0.646 107 V HN 0.498 nan 8.190 nan 0.000 0.447 108 T N 0.148 114.554 114.554 -0.247 0.000 2.737 108 T HA -0.111 4.223 4.350 -0.026 0.000 0.265 108 T C 1.849 176.372 174.700 -0.295 0.000 1.038 108 T CA 1.227 63.211 62.100 -0.193 0.000 1.144 108 T CB -0.292 68.498 68.868 -0.130 0.000 0.866 108 T HN 0.147 nan 8.240 nan 0.000 0.434 109 L N 1.303 122.299 121.223 -0.379 0.000 2.083 109 L HA 0.087 4.411 4.340 -0.026 0.000 0.209 109 L C 2.792 179.183 176.870 -0.799 0.000 1.083 109 L CA 1.287 55.832 54.840 -0.491 0.000 0.752 109 L CB -1.527 40.363 42.059 -0.281 0.000 0.899 109 L HN 0.247 nan 8.230 nan 0.000 0.433 110 A N -0.780 121.375 122.820 -1.108 0.000 1.933 110 A HA -0.095 4.210 4.320 -0.026 0.000 0.218 110 A C 2.488 179.795 177.584 -0.461 0.000 1.175 110 A CA 1.641 53.065 52.037 -1.021 0.000 0.628 110 A CB -0.644 17.927 19.000 -0.715 0.000 0.814 110 A HN 0.378 nan 8.150 nan 0.000 0.444 111 A N -1.474 121.094 122.820 -0.420 0.000 1.897 111 A HA -0.106 4.199 4.320 -0.026 0.000 0.215 111 A C 2.068 179.378 177.584 -0.458 0.000 1.181 111 A CA 1.415 53.212 52.037 -0.399 0.000 0.620 111 A CB -0.679 18.055 19.000 -0.443 0.000 0.821 111 A HN 0.666 nan 8.150 nan 0.000 0.443 112 H N -1.091 117.749 119.070 -0.384 0.000 2.486 112 H HA 0.225 4.765 4.556 -0.026 0.000 0.287 112 H C 1.663 176.845 175.328 -0.243 0.000 1.010 112 H CA 0.741 56.569 56.048 -0.367 0.000 1.324 112 H CB 0.126 29.473 29.762 -0.691 0.000 1.446 112 H HN 0.335 nan 8.280 nan 0.000 0.537 113 L N 0.289 121.441 121.223 -0.119 0.000 2.554 113 L HA 0.077 4.401 4.340 -0.026 0.000 0.226 113 L C 1.577 178.463 176.870 0.026 0.000 1.137 113 L CA 0.413 55.246 54.840 -0.010 0.000 0.863 113 L CB -0.241 41.854 42.059 0.060 0.000 0.985 113 L HN 0.334 nan 8.230 nan 0.000 0.451 114 G N 0.909 109.698 108.800 -0.019 0.000 2.634 114 G HA2 -0.470 3.474 3.960 -0.026 0.000 0.309 114 G HA3 -0.470 3.474 3.960 -0.026 0.000 0.309 114 G C 1.006 175.950 174.900 0.073 0.000 1.265 114 G CA 0.608 45.713 45.100 0.009 0.000 0.998 114 G HN 0.355 nan 8.290 nan 0.000 0.551 115 A N -0.915 121.941 122.820 0.058 0.000 2.015 115 A HA 0.087 4.391 4.320 -0.026 0.000 0.219 115 A C 1.953 179.587 177.584 0.084 0.000 1.163 115 A CA 2.330 54.407 52.037 0.066 0.000 0.646 115 A CB -0.439 18.586 19.000 0.041 0.000 0.806 115 A HN 0.621 nan 8.150 nan 0.000 0.448 116 D N -1.121 119.335 120.400 0.095 0.000 2.264 116 D HA -0.081 4.543 4.640 -0.026 0.000 0.208 116 D C 0.335 176.726 176.300 0.151 0.000 0.966 116 D CA 0.594 54.655 54.000 0.102 0.000 0.864 116 D CB -0.280 40.580 40.800 0.099 0.000 0.933 116 D HN 0.436 nan 8.370 nan 0.000 0.499 117 F N 2.653 122.617 119.950 0.023 0.000 2.659 117 F HA 0.070 4.580 4.527 -0.028 0.000 0.360 117 F C 0.775 176.607 175.800 0.053 0.000 1.218 117 F CA -0.584 57.435 58.000 0.033 0.000 1.317 117 F CB -0.692 38.308 39.000 -0.000 0.000 1.697 117 F HN -0.276 nan 8.300 nan 0.000 0.637 118 T N 1.099 115.599 114.554 -0.089 0.000 2.860 118 T HA 0.173 4.508 4.350 -0.026 0.000 0.299 118 T C -1.505 173.088 174.700 -0.179 0.000 1.045 118 T CA -1.471 60.575 62.100 -0.090 0.000 1.071 118 T CB 1.148 69.986 68.868 -0.050 0.000 0.985 118 T HN 0.137 nan 8.240 nan 0.000 0.537 119 P HA -0.101 nan 4.420 nan 0.000 0.216 119 P C 1.685 178.909 177.300 -0.126 0.000 1.150 119 P CA 1.133 64.178 63.100 -0.092 0.000 0.843 119 P CB -0.063 31.605 31.700 -0.054 0.000 0.787 120 S N -1.243 114.397 115.700 -0.100 0.000 2.371 120 S HA -0.072 4.382 4.470 -0.026 0.000 0.224 120 S C 1.811 176.353 174.600 -0.097 0.000 1.029 120 S CA 0.761 58.909 58.200 -0.086 0.000 0.978 120 S CB -0.785 62.380 63.200 -0.058 0.000 0.833 120 S HN 0.017 nan 8.310 nan 0.000 0.466 121 I N 1.936 122.429 120.570 -0.129 0.000 2.142 121 I HA -0.188 3.967 4.170 -0.026 0.000 0.240 121 I C 2.256 178.273 176.117 -0.167 0.000 1.078 121 I CA 1.558 62.779 61.300 -0.132 0.000 1.343 121 I CB -1.658 36.257 38.000 -0.141 0.000 1.046 121 I HN 0.480 nan 8.210 nan 0.000 0.405 122 H N 0.934 119.680 119.070 -0.541 0.000 2.289 122 H HA -0.236 4.303 4.556 -0.028 0.000 0.294 122 H C 2.208 177.459 175.328 -0.128 0.000 1.095 122 H CA 1.764 57.504 56.048 -0.514 0.000 1.256 122 H CB 0.319 29.689 29.762 -0.653 0.000 1.359 122 H HN 0.302 nan 8.280 nan 0.000 0.487 123 A N 0.006 122.779 122.820 -0.078 0.000 1.940 123 A HA -0.187 4.117 4.320 -0.026 0.000 0.219 123 A C 2.602 180.183 177.584 -0.006 0.000 1.176 123 A CA 1.945 53.934 52.037 -0.081 0.000 0.631 123 A CB -0.723 18.211 19.000 -0.109 0.000 0.814 123 A HN 0.515 nan 8.150 nan 0.000 0.446 124 S N -0.622 115.070 115.700 -0.014 0.000 2.371 124 S HA -0.028 4.427 4.470 -0.026 0.000 0.224 124 S C 1.745 176.342 174.600 -0.006 0.000 1.029 124 S CA 0.988 59.179 58.200 -0.016 0.000 0.978 124 S CB -0.251 62.925 63.200 -0.039 0.000 0.833 124 S HN 0.357 nan 8.310 nan 0.000 0.466 125 L N 2.395 123.620 121.223 0.004 0.000 2.093 125 L HA -0.041 4.283 4.340 -0.026 0.000 0.208 125 L C 2.214 179.018 176.870 -0.110 0.000 1.085 125 L CA 1.606 56.397 54.840 -0.082 0.000 0.755 125 L CB -1.148 40.952 42.059 0.070 0.000 0.904 125 L HN 0.360 nan 8.230 nan 0.000 0.435 126 D N -0.394 120.087 120.400 0.134 0.000 2.117 126 D HA -0.215 4.409 4.640 -0.026 0.000 0.198 126 D C 1.900 178.274 176.300 0.123 0.000 0.982 126 D CA 1.070 55.206 54.000 0.226 0.000 0.828 126 D CB 0.399 41.357 40.800 0.263 0.000 0.967 126 D HN 0.298 nan 8.370 nan 0.000 0.464 127 K N -0.422 120.019 120.400 0.068 0.000 2.097 127 K HA -0.129 4.175 4.320 -0.026 0.000 0.205 127 K C 2.092 178.721 176.600 0.049 0.000 1.050 127 K CA 0.817 57.133 56.287 0.048 0.000 0.938 127 K CB -0.322 32.199 32.500 0.033 0.000 0.718 127 K HN 0.127 nan 8.250 nan 0.000 0.442 128 F N 1.198 121.056 119.950 -0.153 0.000 2.046 128 F HA -0.194 4.314 4.527 -0.031 0.000 0.297 128 F C 1.673 177.401 175.800 -0.120 0.000 1.123 128 F CA 1.444 59.315 58.000 -0.215 0.000 1.199 128 F CB -0.683 38.079 39.000 -0.397 0.000 0.972 128 F HN -0.078 nan 8.300 nan 0.000 0.474 129 F N 0.452 120.261 119.950 -0.234 0.000 2.161 129 F HA -0.175 4.334 4.527 -0.030 0.000 0.300 129 F C 2.624 178.309 175.800 -0.192 0.000 1.089 129 F CA 0.724 58.540 58.000 -0.305 0.000 1.282 129 F CB -1.019 37.947 39.000 -0.058 0.000 1.010 129 F HN 0.130 nan 8.300 nan 0.000 0.485 130 A N -0.718 122.152 122.820 0.083 0.000 1.972 130 A HA -0.159 4.146 4.320 -0.026 0.000 0.219 130 A C 2.289 179.835 177.584 -0.064 0.000 1.169 130 A CA 1.916 53.964 52.037 0.018 0.000 0.635 130 A CB -0.835 18.182 19.000 0.029 0.000 0.810 130 A HN 0.299 nan 8.150 nan 0.000 0.446 131 S N -0.687 114.961 115.700 -0.088 0.000 2.387 131 S HA -0.083 4.371 4.470 -0.026 0.000 0.226 131 S C 1.893 176.401 174.600 -0.153 0.000 1.026 131 S CA 1.226 59.366 58.200 -0.099 0.000 0.972 131 S CB -0.284 62.884 63.200 -0.052 0.000 0.814 131 S HN 0.347 nan 8.310 nan 0.000 0.477 132 V N 1.542 121.313 119.914 -0.239 0.000 2.343 132 V HA -0.155 3.949 4.120 -0.026 0.000 0.247 132 V C 2.388 178.345 176.094 -0.228 0.000 1.051 132 V CA 1.836 63.992 62.300 -0.241 0.000 1.036 132 V CB -0.879 30.736 31.823 -0.347 0.000 0.654 132 V HN 0.414 nan 8.190 nan 0.000 0.451 133 S N -0.354 115.213 115.700 -0.221 0.000 2.359 133 S HA -0.227 4.228 4.470 -0.026 0.000 0.224 133 S C 2.095 176.409 174.600 -0.476 0.000 1.035 133 S CA 2.071 60.016 58.200 -0.425 0.000 1.018 133 S CB -0.461 62.592 63.200 -0.245 0.000 0.876 133 S HN 0.676 nan 8.310 nan 0.000 0.448 134 T N 2.036 116.424 114.554 -0.276 0.000 2.746 134 T HA -0.054 4.280 4.350 -0.026 0.000 0.267 134 T C 1.938 176.511 174.700 -0.212 0.000 1.039 134 T CA 1.213 63.181 62.100 -0.220 0.000 1.142 134 T CB -0.373 68.414 68.868 -0.136 0.000 0.866 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.786 121.587 119.914 -0.188 0.000 2.261 135 V HA -0.093 4.011 4.120 -0.026 0.000 0.246 135 V C 2.474 178.467 176.094 -0.167 0.000 1.047 135 V CA 1.417 63.632 62.300 -0.143 0.000 1.015 135 V CB -0.696 31.065 31.823 -0.104 0.000 0.642 135 V HN 0.461 nan 8.190 nan 0.000 0.446 136 L N 0.811 121.881 121.223 -0.254 0.000 2.353 136 L HA -0.127 4.197 4.340 -0.026 0.000 0.220 136 L C 2.313 179.020 176.870 -0.271 0.000 1.133 136 L CA 1.972 56.661 54.840 -0.251 0.000 0.798 136 L CB -1.055 40.786 42.059 -0.362 0.000 0.922 136 L HN 0.647 nan 8.230 nan 0.000 0.445 137 T N -5.360 108.972 114.554 -0.370 0.000 3.001 137 T HA 0.076 4.411 4.350 -0.026 0.000 0.251 137 T C 1.476 176.075 174.700 -0.168 0.000 1.040 137 T CA 0.507 62.441 62.100 -0.278 0.000 0.985 137 T CB 0.427 69.064 68.868 -0.385 0.000 1.011 137 T HN 0.426 nan 8.240 nan 0.000 0.509 138 S N 2.611 118.221 115.700 -0.150 0.000 4.148 138 S HA -0.392 4.062 4.470 -0.026 0.000 0.538 138 S C 0.710 175.253 174.600 -0.095 0.000 1.133 138 S CA 1.482 59.623 58.200 -0.098 0.000 3.548 138 S CB -1.619 61.546 63.200 -0.059 0.000 2.157 138 S HN 0.780 nan 8.310 nan 0.000 0.471 139 K N 0.000 120.339 120.400 -0.102 0.000 2.780 139 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 139 K CA 0.000 56.219 56.287 -0.113 0.000 0.838 139 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543