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 3k9s_1_B DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 2 Y N 2.346 122.651 120.300 0.007 0.000 2.425 2 Y HA 0.394 4.944 4.550 0.001 0.000 0.331 2 Y C 1.385 177.256 175.900 -0.049 0.000 1.157 2 Y CA -0.379 57.713 58.100 -0.015 0.000 1.372 2 Y CB 0.617 38.980 38.460 -0.161 0.000 1.253 2 Y HN 0.439 nan 8.280 nan 0.000 0.536 3 T N 4.883 119.543 114.554 0.177 0.000 2.794 3 T HA 0.299 4.649 4.350 0.001 0.000 0.280 3 T C -0.492 174.249 174.700 0.068 0.000 0.987 3 T CA -0.709 61.445 62.100 0.091 0.000 0.993 3 T CB 0.819 69.747 68.868 0.101 0.000 0.939 3 T HN 0.421 nan 8.240 nan 0.000 0.449 4 L N 7.562 128.774 121.223 -0.019 0.000 2.500 4 L HA 0.292 4.632 4.340 0.001 0.000 0.272 4 L C -1.890 175.007 176.870 0.045 0.000 1.149 4 L CA -1.144 53.645 54.840 -0.086 0.000 0.897 4 L CB -0.045 41.895 42.059 -0.199 0.000 1.178 4 L HN 0.362 nan 8.230 nan 0.000 0.473 5 P HA 0.133 nan 4.420 nan 0.000 0.272 5 P C -0.685 176.737 177.300 0.203 0.000 1.223 5 P CA -0.379 62.832 63.100 0.185 0.000 0.784 5 P CB 0.800 32.660 31.700 0.267 0.000 0.923 6 S N 1.034 116.781 115.700 0.078 0.000 2.585 6 S HA 0.224 4.695 4.470 0.001 0.000 0.273 6 S C 0.667 175.119 174.600 -0.247 0.000 1.339 6 S CA -0.558 57.613 58.200 -0.047 0.000 1.028 6 S CB 0.013 63.172 63.200 -0.069 0.000 0.906 6 S HN 0.295 nan 8.310 nan 0.000 0.528 7 L N 2.836 123.718 121.223 -0.568 0.000 2.461 7 L HA 0.193 4.533 4.340 0.001 0.000 0.272 7 L C -1.508 174.987 176.870 -0.627 0.000 1.197 7 L CA -1.451 52.937 54.840 -0.754 0.000 0.836 7 L CB 0.138 41.664 42.059 -0.888 0.000 1.105 7 L HN 0.488 nan 8.230 nan 0.000 0.477 8 P HA 0.059 nan 4.420 nan 0.000 0.255 8 P C -1.379 175.687 177.300 -0.389 0.000 1.301 8 P CA 0.487 63.296 63.100 -0.485 0.000 0.817 8 P CB -0.006 31.517 31.700 -0.295 0.000 1.259 9 Y N -3.889 116.352 120.300 -0.099 0.000 2.750 9 Y HA 0.700 5.251 4.550 0.002 0.000 0.335 9 Y C -0.435 175.366 175.900 -0.165 0.000 1.252 9 Y CA -2.804 55.239 58.100 -0.095 0.000 1.064 9 Y CB -0.087 38.344 38.460 -0.048 0.000 1.321 9 Y HN -0.177 nan 8.280 nan 0.000 0.451 10 A N 0.055 122.933 122.820 0.098 0.000 2.346 10 A HA 0.378 4.699 4.320 0.001 0.000 0.252 10 A C -0.025 177.595 177.584 0.061 0.000 1.089 10 A CA -0.279 51.714 52.037 -0.073 0.000 0.797 10 A CB -0.282 18.686 19.000 -0.054 0.000 1.047 10 A HN 0.787 nan 8.150 nan 0.000 0.494 11 Y N 0.307 120.658 120.300 0.084 0.000 2.333 11 Y HA -0.155 4.395 4.550 -0.001 0.000 0.290 11 Y C 1.909 177.858 175.900 0.081 0.000 1.144 11 Y CA 1.755 59.908 58.100 0.087 0.000 1.228 11 Y CB -0.376 38.120 38.460 0.059 0.000 0.985 11 Y HN 0.761 nan 8.280 nan 0.000 0.542 12 D N -0.978 119.535 120.400 0.188 0.000 2.328 12 D HA 0.128 4.768 4.640 0.001 0.000 0.221 12 D C 1.645 177.970 176.300 0.042 0.000 1.072 12 D CA 0.628 54.695 54.000 0.112 0.000 0.850 12 D CB -0.450 40.401 40.800 0.085 0.000 0.922 12 D HN 0.158 nan 8.370 nan 0.000 0.516 13 A N 0.207 123.033 122.820 0.011 0.000 2.209 13 A HA 0.122 4.442 4.320 0.001 0.000 0.212 13 A C 1.897 179.384 177.584 -0.162 0.000 1.158 13 A CA 0.415 52.405 52.037 -0.078 0.000 0.742 13 A CB -0.461 18.490 19.000 -0.081 0.000 0.790 13 A HN 0.361 nan 8.150 nan 0.000 0.472 14 L N -0.641 120.508 121.223 -0.122 0.000 2.766 14 L HA 0.153 4.493 4.340 0.001 0.000 0.242 14 L C 0.044 176.916 176.870 0.003 0.000 1.136 14 L CA -0.350 54.433 54.840 -0.095 0.000 0.933 14 L CB 0.035 42.049 42.059 -0.075 0.000 1.241 14 L HN 0.190 nan 8.230 nan 0.000 0.522 15 E N 2.198 122.392 120.200 -0.010 0.000 2.415 15 E HA 0.006 4.356 4.350 0.001 0.000 0.262 15 E C -1.597 174.869 176.600 -0.223 0.000 1.038 15 E CA -1.103 55.262 56.400 -0.057 0.000 0.921 15 E CB 0.623 30.308 29.700 -0.025 0.000 0.950 15 E HN -0.000 nan 8.360 nan 0.000 0.438 16 P HA 0.016 nan 4.420 nan 0.000 0.255 16 P C 0.434 177.614 177.300 -0.199 0.000 1.301 16 P CA 0.632 63.564 63.100 -0.280 0.000 0.817 16 P CB 0.288 31.823 31.700 -0.274 0.000 1.259 17 H N -0.622 118.518 119.070 0.117 0.000 2.316 17 H HA 0.167 4.724 4.556 0.002 0.000 0.314 17 H C 0.449 176.100 175.328 0.538 0.000 1.057 17 H CA 0.519 56.691 56.048 0.206 0.000 1.402 17 H CB -0.567 29.193 29.762 -0.003 0.000 1.443 17 H HN 0.061 nan 8.280 nan 0.000 0.559 18 F N 3.452 123.599 119.950 0.327 0.000 2.420 18 F HA 0.159 4.685 4.527 -0.001 0.000 0.342 18 F C 0.655 176.586 175.800 0.219 0.000 1.113 18 F CA -2.022 56.187 58.000 0.349 0.000 1.059 18 F CB 0.753 39.955 39.000 0.335 0.000 1.128 18 F HN 0.147 nan 8.300 nan 0.000 0.475 19 D N 2.920 123.541 120.400 0.369 0.000 2.345 19 D HA 0.063 4.703 4.640 0.001 0.000 0.247 19 D C 0.619 177.032 176.300 0.189 0.000 1.108 19 D CA -0.361 53.755 54.000 0.195 0.000 0.894 19 D CB 1.461 42.320 40.800 0.097 0.000 1.203 19 D HN 0.710 nan 8.370 nan 0.000 0.430 20 K N 1.394 121.880 120.400 0.142 0.000 2.211 20 K HA -0.238 4.082 4.320 0.001 0.000 0.203 20 K C 1.867 178.510 176.600 0.071 0.000 1.050 20 K CA 0.771 57.146 56.287 0.147 0.000 0.945 20 K CB -0.076 32.514 32.500 0.151 0.000 0.732 20 K HN 0.486 nan 8.250 nan 0.000 0.451 21 Q N 1.131 120.960 119.800 0.047 0.000 2.046 21 Q HA -0.124 4.216 4.340 0.001 0.000 0.200 21 Q C 1.626 177.631 176.000 0.008 0.000 0.975 21 Q CA 2.150 57.954 55.803 0.002 0.000 0.836 21 Q CB -0.085 28.659 28.738 0.011 0.000 0.896 21 Q HN 0.415 nan 8.270 nan 0.000 0.428 22 T N 1.175 115.771 114.554 0.070 0.000 2.746 22 T HA -0.144 4.206 4.350 0.001 0.000 0.267 22 T C 1.830 176.642 174.700 0.187 0.000 1.039 22 T CA 1.365 63.534 62.100 0.115 0.000 1.142 22 T CB -0.101 68.844 68.868 0.128 0.000 0.866 22 T HN 0.262 nan 8.240 nan 0.000 0.444 23 M N 1.156 120.876 119.600 0.201 0.000 2.106 23 M HA -0.119 4.361 4.480 0.001 0.000 0.259 23 M C 2.291 178.601 176.300 0.017 0.000 1.068 23 M CA 1.543 56.979 55.300 0.227 0.000 1.100 23 M CB -1.109 31.663 32.600 0.286 0.000 1.351 23 M HN 0.418 nan 8.290 nan 0.000 0.404 24 E N 0.576 120.596 120.200 -0.299 0.000 2.028 24 E HA -0.139 4.211 4.350 0.001 0.000 0.191 24 E C 2.044 178.511 176.600 -0.222 0.000 0.988 24 E CA 1.078 57.036 56.400 -0.736 0.000 0.799 24 E CB -0.016 29.034 29.700 -1.083 0.000 0.755 24 E HN 0.491 nan 8.360 nan 0.000 0.447 25 I N 0.246 120.773 120.570 -0.073 0.000 2.226 25 I HA -0.264 3.906 4.170 0.001 0.000 0.245 25 I C 2.604 178.848 176.117 0.213 0.000 1.100 25 I CA 1.500 62.822 61.300 0.037 0.000 1.374 25 I CB -0.551 37.481 38.000 0.054 0.000 1.057 25 I HN 0.309 nan 8.210 nan 0.000 0.413 26 H N -0.326 118.850 119.070 0.177 0.000 2.352 26 H HA -0.255 4.302 4.556 0.000 0.000 0.299 26 H C 2.435 177.993 175.328 0.383 0.000 1.097 26 H CA 1.806 58.029 56.048 0.292 0.000 1.311 26 H CB 0.128 30.167 29.762 0.461 0.000 1.377 26 H HN 0.394 nan 8.280 nan 0.000 0.504 27 H N -0.529 118.679 119.070 0.231 0.000 2.306 27 H HA -0.080 4.476 4.556 0.001 0.000 0.307 27 H C 2.279 177.664 175.328 0.095 0.000 1.061 27 H CA 1.750 57.860 56.048 0.104 0.000 1.359 27 H CB 0.069 29.683 29.762 -0.246 0.000 1.407 27 H HN 0.492 nan 8.280 nan 0.000 0.517 28 T N -1.275 113.251 114.554 -0.046 0.000 3.055 28 T HA 0.020 4.370 4.350 0.001 0.000 0.265 28 T C 1.562 176.184 174.700 -0.129 0.000 1.111 28 T CA 0.465 62.483 62.100 -0.136 0.000 1.118 28 T CB 0.239 69.084 68.868 -0.038 0.000 0.909 28 T HN 0.136 nan 8.240 nan 0.000 0.501 29 K N 0.201 120.542 120.400 -0.099 0.000 2.267 29 K HA 0.240 4.560 4.320 0.001 0.000 0.213 29 K C 2.359 178.793 176.600 -0.278 0.000 1.060 29 K CA 0.647 56.816 56.287 -0.198 0.000 0.935 29 K CB -0.636 31.715 32.500 -0.248 0.000 1.096 29 K HN 0.409 nan 8.250 nan 0.000 0.468 30 H N 0.431 119.382 119.070 -0.198 0.000 2.299 30 H HA -0.069 4.487 4.556 0.000 0.000 0.302 30 H C 2.203 177.282 175.328 -0.415 0.000 1.078 30 H CA 1.667 57.477 56.048 -0.397 0.000 1.323 30 H CB -0.188 29.302 29.762 -0.453 0.000 1.381 30 H HN 0.414 nan 8.280 nan 0.000 0.498 31 H N 0.517 119.534 119.070 -0.089 0.000 2.352 31 H HA -0.179 4.377 4.556 0.000 0.000 0.299 31 H C 2.557 177.868 175.328 -0.027 0.000 1.097 31 H CA 1.269 57.340 56.048 0.038 0.000 1.311 31 H CB 0.404 30.355 29.762 0.316 0.000 1.377 31 H HN 0.173 nan 8.280 nan 0.000 0.504 32 Q N 0.225 119.997 119.800 -0.047 0.000 2.096 32 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 32 Q C 2.204 178.146 176.000 -0.097 0.000 0.982 32 Q CA 2.422 58.149 55.803 -0.128 0.000 0.850 32 Q CB -0.463 28.174 28.738 -0.169 0.000 0.901 32 Q HN 0.363 nan 8.270 nan 0.000 0.422 33 T N -0.114 114.330 114.554 -0.183 0.000 2.777 33 T HA -0.116 4.234 4.350 0.001 0.000 0.266 33 T C 1.105 175.747 174.700 -0.097 0.000 1.040 33 T CA 1.362 63.339 62.100 -0.204 0.000 1.141 33 T CB -0.397 68.266 68.868 -0.342 0.000 0.868 33 T HN 0.327 nan 8.240 nan 0.000 0.444 34 Y N 1.146 121.478 120.300 0.053 0.000 2.145 34 Y HA -0.086 4.464 4.550 0.000 0.000 0.286 34 Y C 2.588 178.552 175.900 0.107 0.000 1.145 34 Y CA -0.149 58.011 58.100 0.099 0.000 1.148 34 Y CB -1.297 37.246 38.460 0.138 0.000 0.981 34 Y HN 0.005 nan 8.280 nan 0.000 0.507 35 V N 0.625 120.675 119.914 0.227 0.000 2.287 35 V HA -0.323 3.797 4.120 0.001 0.000 0.248 35 V C 2.103 178.239 176.094 0.069 0.000 1.053 35 V CA 2.105 64.439 62.300 0.057 0.000 1.027 35 V CB -0.661 31.106 31.823 -0.094 0.000 0.646 35 V HN 0.428 nan 8.190 nan 0.000 0.447 36 N N 0.794 119.514 118.700 0.033 0.000 2.069 36 N HA -0.151 4.589 4.740 0.001 0.000 0.191 36 N C 1.657 177.189 175.510 0.036 0.000 1.031 36 N CA 1.621 54.678 53.050 0.012 0.000 0.852 36 N CB -0.619 37.857 38.487 -0.018 0.000 1.018 36 N HN 0.464 nan 8.380 nan 0.000 0.423 37 N N 0.694 119.435 118.700 0.068 0.000 2.270 37 N HA 0.018 4.758 4.740 0.001 0.000 0.181 37 N C 1.562 177.130 175.510 0.096 0.000 1.016 37 N CA 0.841 53.938 53.050 0.079 0.000 0.870 37 N CB -0.261 38.285 38.487 0.098 0.000 0.979 37 N HN 0.233 nan 8.380 nan 0.000 0.431 38 A N 1.435 124.343 122.820 0.146 0.000 1.873 38 A HA -0.095 4.225 4.320 0.001 0.000 0.215 38 A C 2.075 179.690 177.584 0.052 0.000 1.186 38 A CA 1.155 53.290 52.037 0.163 0.000 0.616 38 A CB -0.476 18.733 19.000 0.349 0.000 0.823 38 A HN 0.175 nan 8.150 nan 0.000 0.442 39 N N 0.616 119.327 118.700 0.019 0.000 2.069 39 N HA -0.165 4.576 4.740 0.001 0.000 0.191 39 N C 1.911 177.391 175.510 -0.051 0.000 1.031 39 N CA 1.740 54.742 53.050 -0.080 0.000 0.852 39 N CB -0.625 37.828 38.487 -0.056 0.000 1.018 39 N HN 0.461 nan 8.380 nan 0.000 0.423 40 A N 0.794 123.606 122.820 -0.014 0.000 1.908 40 A HA -0.019 4.301 4.320 0.001 0.000 0.218 40 A C 2.282 179.860 177.584 -0.010 0.000 1.181 40 A CA 2.082 54.112 52.037 -0.010 0.000 0.627 40 A CB -0.854 18.147 19.000 0.001 0.000 0.818 40 A HN 0.340 nan 8.150 nan 0.000 0.445 41 A N -1.064 121.755 122.820 -0.001 0.000 2.119 41 A HA 0.185 4.506 4.320 0.001 0.000 0.217 41 A C 1.902 179.474 177.584 -0.019 0.000 1.153 41 A CA 1.098 53.133 52.037 -0.004 0.000 0.692 41 A CB -0.372 18.634 19.000 0.011 0.000 0.799 41 A HN 0.458 nan 8.150 nan 0.000 0.458 42 L N -1.055 120.145 121.223 -0.038 0.000 2.585 42 L HA 0.068 4.408 4.340 0.001 0.000 0.226 42 L C 2.225 179.076 176.870 -0.031 0.000 1.113 42 L CA 0.152 54.965 54.840 -0.046 0.000 0.876 42 L CB -0.036 41.951 42.059 -0.120 0.000 1.072 42 L HN 0.414 nan 8.230 nan 0.000 0.468 43 E N 0.634 120.816 120.200 -0.030 0.000 2.153 43 E HA -0.206 4.144 4.350 0.001 0.000 0.194 43 E C 1.828 178.427 176.600 -0.003 0.000 0.988 43 E CA 1.597 57.985 56.400 -0.021 0.000 0.811 43 E CB 0.237 29.926 29.700 -0.019 0.000 0.746 43 E HN 0.450 nan 8.360 nan 0.000 0.466 44 S N -0.594 115.109 115.700 0.005 0.000 2.597 44 S HA 0.145 4.615 4.470 0.001 0.000 0.224 44 S C 0.846 175.472 174.600 0.042 0.000 0.955 44 S CA -0.340 57.870 58.200 0.018 0.000 0.933 44 S CB -0.010 63.198 63.200 0.013 0.000 0.788 44 S HN 0.136 nan 8.310 nan 0.000 0.488 45 L N 0.882 122.140 121.223 0.058 0.000 2.839 45 L HA 0.414 4.755 4.340 0.001 0.000 0.259 45 L C -2.316 174.638 176.870 0.140 0.000 1.369 45 L CA -1.695 53.228 54.840 0.139 0.000 0.845 45 L CB 1.205 43.361 42.059 0.163 0.000 1.181 45 L HN 0.011 nan 8.230 nan 0.000 0.529 46 P HA -0.194 nan 4.420 nan 0.000 0.223 46 P C 1.164 178.479 177.300 0.024 0.000 1.144 46 P CA 1.155 64.277 63.100 0.036 0.000 0.783 46 P CB 0.201 31.911 31.700 0.015 0.000 0.771 47 E N -1.406 118.811 120.200 0.029 0.000 2.160 47 E HA -0.175 4.175 4.350 0.001 0.000 0.195 47 E C 1.043 177.483 176.600 -0.267 0.000 0.991 47 E CA 1.164 57.489 56.400 -0.125 0.000 0.810 47 E CB -0.760 28.862 29.700 -0.130 0.000 0.742 47 E HN 0.344 nan 8.360 nan 0.000 0.466 48 F N -0.045 119.907 119.950 0.003 0.000 2.740 48 F HA 0.394 4.921 4.527 0.000 0.000 0.304 48 F C 2.270 178.073 175.800 0.005 0.000 1.098 48 F CA 0.133 58.141 58.000 0.015 0.000 1.258 48 F CB 0.299 39.311 39.000 0.020 0.000 1.061 48 F HN -0.018 nan 8.300 nan 0.000 0.598 49 A N 0.269 123.167 122.820 0.131 0.000 2.125 49 A HA -0.170 4.150 4.320 0.001 0.000 0.219 49 A C 1.746 179.336 177.584 0.010 0.000 1.156 49 A CA 1.804 53.839 52.037 -0.003 0.000 0.671 49 A CB -0.645 18.322 19.000 -0.055 0.000 0.794 49 A HN 0.313 nan 8.150 nan 0.000 0.459 50 N N -0.320 118.405 118.700 0.041 0.000 2.354 50 N HA 0.083 4.823 4.740 0.001 0.000 0.179 50 N C 0.383 175.947 175.510 0.089 0.000 1.021 50 N CA 0.287 53.365 53.050 0.046 0.000 0.887 50 N CB -0.354 38.141 38.487 0.015 0.000 0.974 50 N HN 0.477 nan 8.380 nan 0.000 0.437 51 L N 1.592 122.885 121.223 0.116 0.000 2.461 51 L HA 0.168 4.508 4.340 0.001 0.000 0.272 51 L C -1.889 175.112 176.870 0.218 0.000 1.197 51 L CA -1.592 53.334 54.840 0.142 0.000 0.836 51 L CB -0.070 42.083 42.059 0.156 0.000 1.105 51 L HN -0.075 nan 8.230 nan 0.000 0.477 52 P HA -0.090 nan 4.420 nan 0.000 0.264 52 P C 0.777 178.176 177.300 0.165 0.000 1.183 52 P CA 0.054 63.252 63.100 0.164 0.000 0.763 52 P CB 0.715 32.471 31.700 0.092 0.000 0.807 53 V N 3.238 123.202 119.914 0.084 0.000 2.380 53 V HA -0.309 3.811 4.120 0.001 0.000 0.251 53 V C 1.615 177.700 176.094 -0.014 0.000 1.063 53 V CA 2.243 64.522 62.300 -0.036 0.000 1.055 53 V CB -0.795 30.776 31.823 -0.421 0.000 0.657 53 V HN 0.537 nan 8.190 nan 0.000 0.455 54 E N -0.160 120.016 120.200 -0.040 0.000 2.268 54 E HA -0.197 4.153 4.350 0.001 0.000 0.195 54 E C 2.114 178.723 176.600 0.014 0.000 0.995 54 E CA 1.332 57.711 56.400 -0.035 0.000 0.836 54 E CB -0.186 29.497 29.700 -0.027 0.000 0.763 54 E HN 0.831 nan 8.360 nan 0.000 0.491 55 E N 0.177 120.408 120.200 0.051 0.000 2.122 55 E HA -0.119 4.231 4.350 0.001 0.000 0.190 55 E C 1.885 178.543 176.600 0.097 0.000 0.977 55 E CA 0.267 56.708 56.400 0.068 0.000 0.820 55 E CB 0.030 29.774 29.700 0.073 0.000 0.770 55 E HN 0.196 nan 8.360 nan 0.000 0.462 56 L N 2.151 123.456 121.223 0.138 0.000 2.042 56 L HA -0.160 4.180 4.340 0.001 0.000 0.210 56 L C 2.259 179.198 176.870 0.114 0.000 1.076 56 L CA 1.784 56.734 54.840 0.183 0.000 0.749 56 L CB -0.574 41.638 42.059 0.256 0.000 0.893 56 L HN 0.428 nan 8.230 nan 0.000 0.432 57 I N -3.138 117.469 120.570 0.061 0.000 3.444 57 I HA -0.051 4.119 4.170 0.001 0.000 0.287 57 I C 1.741 177.860 176.117 0.004 0.000 1.302 57 I CA 1.121 62.430 61.300 0.015 0.000 1.368 57 I CB -1.081 36.899 38.000 -0.033 0.000 1.048 57 I HN 0.405 nan 8.210 nan 0.000 0.487 58 T N -2.075 112.494 114.554 0.025 0.000 3.081 58 T HA 0.137 4.487 4.350 0.001 0.000 0.255 58 T C 1.302 176.030 174.700 0.048 0.000 1.113 58 T CA 0.234 62.348 62.100 0.024 0.000 1.082 58 T CB -0.170 68.714 68.868 0.026 0.000 0.939 58 T HN 0.449 nan 8.240 nan 0.000 0.506 59 K N 0.578 121.026 120.400 0.080 0.000 2.514 59 K HA 0.426 4.746 4.320 0.001 0.000 0.207 59 K C 1.167 177.813 176.600 0.077 0.000 1.035 59 K CA -0.213 56.145 56.287 0.120 0.000 1.113 59 K CB 0.220 32.863 32.500 0.238 0.000 0.846 59 K HN 0.284 nan 8.250 nan 0.000 0.491 60 L N 1.102 122.341 121.223 0.026 0.000 2.131 60 L HA -0.200 4.141 4.340 0.001 0.000 0.210 60 L C 2.155 179.009 176.870 -0.025 0.000 1.092 60 L CA 1.204 56.032 54.840 -0.020 0.000 0.759 60 L CB -0.309 41.741 42.059 -0.014 0.000 0.903 60 L HN 0.341 nan 8.230 nan 0.000 0.435 61 D N 0.188 120.592 120.400 0.007 0.000 2.371 61 D HA -0.156 4.484 4.640 0.001 0.000 0.221 61 D C 1.641 177.958 176.300 0.028 0.000 0.986 61 D CA 0.768 54.776 54.000 0.012 0.000 0.899 61 D CB 0.239 41.051 40.800 0.020 0.000 0.902 61 D HN 0.491 nan 8.370 nan 0.000 0.530 62 Q N -0.294 119.539 119.800 0.055 0.000 2.356 62 Q HA 0.213 4.553 4.340 0.001 0.000 0.205 62 Q C 0.683 176.721 176.000 0.064 0.000 0.901 62 Q CA -0.180 55.700 55.803 0.128 0.000 0.938 62 Q CB 0.900 29.803 28.738 0.274 0.000 1.081 62 Q HN 0.277 nan 8.270 nan 0.000 0.517 63 L N 2.190 123.317 121.223 -0.160 0.000 2.464 63 L HA 0.157 4.497 4.340 0.001 0.000 0.264 63 L C -1.924 174.873 176.870 -0.122 0.000 1.199 63 L CA -1.881 52.765 54.840 -0.323 0.000 0.818 63 L CB -0.053 41.803 42.059 -0.340 0.000 1.102 63 L HN -0.121 nan 8.230 nan 0.000 0.473 64 P HA 0.130 nan 4.420 nan 0.000 0.252 64 P C 0.514 177.794 177.300 -0.034 0.000 1.727 64 P CA 0.170 63.248 63.100 -0.037 0.000 1.134 64 P CB 0.799 32.488 31.700 -0.019 0.000 1.876 65 A N 4.331 127.136 122.820 -0.025 0.000 1.257 65 A HA -0.357 3.964 4.320 0.001 0.000 0.399 65 A C 1.824 179.398 177.584 -0.017 0.000 5.515 65 A CA 2.694 54.721 52.037 -0.016 0.000 1.068 65 A CB -2.135 16.862 19.000 -0.005 0.000 1.218 65 A HN 0.532 nan 8.150 nan 0.000 0.660 66 D N -1.287 119.104 120.400 -0.015 0.000 2.363 66 D HA 0.038 4.678 4.640 0.001 0.000 0.226 66 D C 1.196 177.485 176.300 -0.017 0.000 1.020 66 D CA 1.171 55.165 54.000 -0.010 0.000 0.892 66 D CB -0.034 40.764 40.800 -0.004 0.000 0.900 66 D HN 0.561 nan 8.370 nan 0.000 0.531 67 K N 0.095 120.473 120.400 -0.037 0.000 2.367 67 K HA 0.080 4.400 4.320 0.001 0.000 0.195 67 K C 1.729 178.299 176.600 -0.051 0.000 1.060 67 K CA 0.012 56.268 56.287 -0.052 0.000 1.022 67 K CB 0.597 33.036 32.500 -0.100 0.000 0.894 67 K HN 0.220 nan 8.250 nan 0.000 0.540 68 K N 1.181 121.554 120.400 -0.045 0.000 2.025 68 K HA -0.065 4.255 4.320 0.001 0.000 0.207 68 K C 1.636 178.231 176.600 -0.009 0.000 1.049 68 K CA 1.619 57.882 56.287 -0.039 0.000 0.933 68 K CB 0.116 32.598 32.500 -0.030 0.000 0.714 68 K HN -0.106 nan 8.250 nan 0.000 0.438 69 T N 0.793 115.351 114.554 0.006 0.000 2.701 69 T HA -0.128 4.222 4.350 0.001 0.000 0.263 69 T C 1.771 176.497 174.700 0.043 0.000 1.040 69 T CA 1.278 63.394 62.100 0.028 0.000 1.147 69 T CB -0.294 68.593 68.868 0.032 0.000 0.865 69 T HN 0.115 nan 8.240 nan 0.000 0.426 70 V N 1.191 121.128 119.914 0.038 0.000 2.324 70 V HA -0.150 3.971 4.120 0.001 0.000 0.250 70 V C 2.230 178.363 176.094 0.065 0.000 1.060 70 V CA 1.752 64.085 62.300 0.056 0.000 1.042 70 V CB -0.447 31.401 31.823 0.041 0.000 0.650 70 V HN 0.460 nan 8.190 nan 0.000 0.450 71 L N -0.541 120.706 121.223 0.038 0.000 2.131 71 L HA -0.025 4.315 4.340 0.001 0.000 0.206 71 L C 2.683 179.583 176.870 0.051 0.000 1.087 71 L CA 1.613 56.483 54.840 0.051 0.000 0.767 71 L CB -0.652 41.415 42.059 0.013 0.000 0.917 71 L HN 0.287 nan 8.230 nan 0.000 0.441 72 R N 0.549 121.067 120.500 0.031 0.000 2.112 72 R HA -0.230 4.110 4.340 0.001 0.000 0.242 72 R C 2.067 178.391 176.300 0.040 0.000 1.137 72 R CA 2.244 58.361 56.100 0.028 0.000 0.944 72 R CB -0.171 30.146 30.300 0.029 0.000 0.857 72 R HN 0.367 nan 8.270 nan 0.000 0.435 73 N N 0.243 118.985 118.700 0.069 0.000 2.135 73 N HA -0.098 4.642 4.740 0.001 0.000 0.186 73 N C 1.305 176.843 175.510 0.047 0.000 1.027 73 N CA 1.367 54.474 53.050 0.094 0.000 0.849 73 N CB -0.360 38.219 38.487 0.154 0.000 1.002 73 N HN 0.363 nan 8.380 nan 0.000 0.425 74 N N 0.452 119.215 118.700 0.104 0.000 2.387 74 N HA 0.087 4.827 4.740 0.001 0.000 0.176 74 N C 1.576 177.174 175.510 0.146 0.000 1.022 74 N CA 0.639 53.786 53.050 0.162 0.000 0.883 74 N CB -0.008 38.624 38.487 0.240 0.000 1.019 74 N HN 0.135 nan 8.380 nan 0.000 0.435 75 A N 1.183 124.092 122.820 0.148 0.000 1.930 75 A HA 0.037 4.357 4.320 0.001 0.000 0.217 75 A C 2.323 179.920 177.584 0.021 0.000 1.175 75 A CA 1.796 53.926 52.037 0.156 0.000 0.627 75 A CB -1.130 17.981 19.000 0.185 0.000 0.815 75 A HN 0.327 nan 8.150 nan 0.000 0.443 76 G N -0.288 108.493 108.800 -0.031 0.000 2.446 76 G HA2 -0.048 3.913 3.960 0.001 0.000 0.217 76 G HA3 -0.048 3.913 3.960 0.001 0.000 0.217 76 G C 1.560 176.334 174.900 -0.210 0.000 1.168 76 G CA 1.331 46.360 45.100 -0.118 0.000 0.771 76 G HN 0.703 nan 8.290 nan 0.000 0.551 77 G N -0.066 108.554 108.800 -0.300 0.000 2.418 77 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 77 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 77 G C 1.630 176.435 174.900 -0.158 0.000 1.158 77 G CA 1.490 46.240 45.100 -0.583 0.000 0.771 77 G HN 0.569 nan 8.290 nan 0.000 0.545 78 H N 1.342 120.358 119.070 -0.089 0.000 2.321 78 H HA 0.138 4.694 4.556 0.000 0.000 0.300 78 H C 2.670 177.966 175.328 -0.053 0.000 1.087 78 H CA 1.868 57.955 56.048 0.064 0.000 1.319 78 H CB -0.553 29.257 29.762 0.078 0.000 1.379 78 H HN 0.263 nan 8.280 nan 0.000 0.501 79 A N 0.814 123.460 122.820 -0.290 0.000 1.865 79 A HA -0.249 4.071 4.320 0.001 0.000 0.217 79 A C 2.314 179.685 177.584 -0.354 0.000 1.191 79 A CA 1.954 53.776 52.037 -0.359 0.000 0.623 79 A CB -0.576 18.262 19.000 -0.270 0.000 0.826 79 A HN 0.578 nan 8.150 nan 0.000 0.444 80 N N -0.610 117.837 118.700 -0.423 0.000 2.142 80 N HA -0.122 4.618 4.740 0.001 0.000 0.186 80 N C 1.539 176.650 175.510 -0.664 0.000 1.023 80 N CA 1.810 54.449 53.050 -0.686 0.000 0.852 80 N CB -0.716 37.034 38.487 -1.228 0.000 0.998 80 N HN 0.735 nan 8.380 nan 0.000 0.424 81 H N 0.032 118.793 119.070 -0.515 0.000 2.389 81 H HA 0.144 4.700 4.556 0.000 0.000 0.299 81 H C 2.120 177.029 175.328 -0.698 0.000 1.081 81 H CA 1.327 56.958 56.048 -0.695 0.000 1.345 81 H CB -0.049 29.176 29.762 -0.895 0.000 1.393 81 H HN 0.104 nan 8.280 nan 0.000 0.520 82 S N 0.312 115.898 115.700 -0.189 0.000 2.368 82 S HA -0.149 4.321 4.470 0.001 0.000 0.225 82 S C 2.156 176.757 174.600 0.001 0.000 1.030 82 S CA 1.133 59.379 58.200 0.078 0.000 0.999 82 S CB -0.345 62.841 63.200 -0.024 0.000 0.844 82 S HN 0.342 nan 8.310 nan 0.000 0.459 83 L N 0.208 121.379 121.223 -0.087 0.000 2.056 83 L HA -0.082 4.259 4.340 0.001 0.000 0.207 83 L C 2.189 179.108 176.870 0.082 0.000 1.078 83 L CA 1.421 56.258 54.840 -0.006 0.000 0.749 83 L CB -0.333 41.706 42.059 -0.033 0.000 0.901 83 L HN 0.230 nan 8.230 nan 0.000 0.433 84 F N 0.186 120.012 119.950 -0.206 0.000 2.065 84 F HA -0.265 4.262 4.527 0.000 0.000 0.298 84 F C 1.937 177.774 175.800 0.062 0.000 1.112 84 F CA 1.732 59.651 58.000 -0.136 0.000 1.212 84 F CB -0.891 37.903 39.000 -0.344 0.000 0.975 84 F HN 0.165 nan 8.300 nan 0.000 0.476 85 W N 0.581 122.004 121.300 0.206 0.000 2.335 85 W HA -0.192 4.468 4.660 -0.000 0.000 0.311 85 W C 2.373 178.946 176.519 0.090 0.000 1.213 85 W CA 0.940 58.349 57.345 0.106 0.000 1.274 85 W CB -0.604 28.906 29.460 0.084 0.000 1.148 85 W HN -0.133 nan 8.180 nan 0.000 0.498 86 K N -0.138 120.430 120.400 0.281 0.000 2.288 86 K HA -0.006 4.314 4.320 0.001 0.000 0.201 86 K C 2.005 178.693 176.600 0.147 0.000 1.048 86 K CA 1.063 57.460 56.287 0.184 0.000 0.956 86 K CB -0.425 32.159 32.500 0.140 0.000 0.746 86 K HN 0.218 nan 8.250 nan 0.000 0.461 87 G N 0.899 109.776 108.800 0.129 0.000 3.233 87 G HA2 0.166 4.127 3.960 0.001 0.000 0.227 87 G HA3 0.166 4.127 3.960 0.001 0.000 0.227 87 G C 0.119 175.014 174.900 -0.008 0.000 1.175 87 G CA -0.186 44.956 45.100 0.070 0.000 0.781 87 G HN -0.011 nan 8.290 nan 0.000 0.542 88 L N -0.045 121.197 121.223 0.032 0.000 2.365 88 L HA 0.737 5.077 4.340 0.001 0.000 0.273 88 L C -0.277 176.577 176.870 -0.026 0.000 1.000 88 L CA -0.902 53.899 54.840 -0.065 0.000 0.819 88 L CB 2.515 44.529 42.059 -0.075 0.000 1.284 88 L HN -0.031 nan 8.230 nan 0.000 0.418 89 K N 2.349 122.646 120.400 -0.172 0.000 2.688 89 K HA 0.272 4.592 4.320 0.001 0.000 0.270 89 K C -1.657 174.844 176.600 -0.165 0.000 1.013 89 K CA -0.769 55.435 56.287 -0.138 0.000 0.924 89 K CB 1.671 34.157 32.500 -0.024 0.000 1.378 89 K HN 0.431 nan 8.250 nan 0.000 0.402 90 K N 0.752 121.075 120.400 -0.128 0.000 2.126 90 K HA 0.379 4.699 4.320 0.001 0.000 0.257 90 K C 0.610 177.190 176.600 -0.034 0.000 1.007 90 K CA 0.498 56.739 56.287 -0.076 0.000 0.928 90 K CB 1.200 33.686 32.500 -0.024 0.000 1.013 90 K HN 0.890 nan 8.250 nan 0.000 0.473 91 G N 0.832 109.624 108.800 -0.014 0.000 2.157 91 G HA2 -0.271 3.689 3.960 0.001 0.000 0.248 91 G HA3 -0.271 3.689 3.960 0.001 0.000 0.248 91 G C 0.273 175.191 174.900 0.029 0.000 0.979 91 G CA 0.673 45.780 45.100 0.011 0.000 0.650 91 G HN 0.731 nan 8.290 nan 0.000 0.529 92 T N -1.872 112.707 114.554 0.043 0.000 2.902 92 T HA 0.706 5.056 4.350 0.001 0.000 0.280 92 T C -0.102 174.693 174.700 0.159 0.000 0.992 92 T CA 0.370 62.531 62.100 0.101 0.000 1.015 92 T CB 2.374 71.315 68.868 0.121 0.000 1.044 92 T HN 0.436 nan 8.240 nan 0.000 0.520 93 T N 2.417 117.060 114.554 0.147 0.000 2.879 93 T HA 0.440 4.790 4.350 0.001 0.000 0.290 93 T C -0.641 174.020 174.700 -0.064 0.000 0.993 93 T CA -0.679 61.450 62.100 0.048 0.000 0.975 93 T CB 1.240 70.101 68.868 -0.012 0.000 0.981 93 T HN 0.758 nan 8.240 nan 0.000 0.439 94 L N 5.056 126.027 121.223 -0.420 0.000 2.462 94 L HA 0.460 4.800 4.340 0.001 0.000 0.272 94 L C -0.103 176.542 176.870 -0.374 0.000 1.166 94 L CA 0.916 55.317 54.840 -0.732 0.000 0.880 94 L CB -0.251 40.981 42.059 -1.379 0.000 1.142 94 L HN 0.848 nan 8.230 nan 0.000 0.473 95 Q N 3.675 123.324 119.800 -0.250 0.000 2.765 95 Q HA 0.777 5.117 4.340 0.001 0.000 0.343 95 Q C 0.169 176.104 176.000 -0.109 0.000 0.744 95 Q CA -0.474 55.228 55.803 -0.168 0.000 0.882 95 Q CB -0.472 28.201 28.738 -0.109 0.000 1.276 95 Q HN 0.979 nan 8.270 nan 0.000 0.508 96 G N 0.425 109.185 108.800 -0.067 0.000 2.574 96 G HA2 -0.344 3.617 3.960 0.001 0.000 0.282 96 G HA3 -0.344 3.617 3.960 0.001 0.000 0.282 96 G C 0.036 174.920 174.900 -0.028 0.000 1.257 96 G CA 0.780 45.865 45.100 -0.025 0.000 0.956 96 G HN 0.736 nan 8.290 nan 0.000 0.560 97 D N -0.046 120.374 120.400 0.033 0.000 2.078 97 D HA -0.045 4.595 4.640 0.001 0.000 0.193 97 D C 2.306 178.573 176.300 -0.054 0.000 0.990 97 D CA 1.159 55.207 54.000 0.080 0.000 0.827 97 D CB -0.494 40.452 40.800 0.244 0.000 0.975 97 D HN 0.523 nan 8.370 nan 0.000 0.451 98 L N 0.431 121.567 121.223 -0.145 0.000 5.088 98 L HA -0.188 4.152 4.340 0.001 0.000 0.259 98 L C 0.901 177.499 176.870 -0.453 0.000 1.423 98 L CA 1.256 55.772 54.840 -0.541 0.000 0.738 98 L CB -0.880 40.997 42.059 -0.304 0.000 1.242 98 L HN -0.015 nan 8.230 nan 0.000 0.424 99 K N -1.713 118.522 120.400 -0.275 0.000 2.536 99 K HA 0.350 4.670 4.320 0.001 0.000 0.203 99 K C 1.117 177.652 176.600 -0.108 0.000 1.063 99 K CA 0.594 56.759 56.287 -0.204 0.000 1.063 99 K CB 0.561 32.963 32.500 -0.164 0.000 0.843 99 K HN 0.325 nan 8.250 nan 0.000 0.521 100 A N -0.322 122.452 122.820 -0.076 0.000 2.382 100 A HA 0.362 4.683 4.320 0.001 0.000 0.228 100 A C 1.339 178.977 177.584 0.089 0.000 1.217 100 A CA 0.499 52.565 52.037 0.049 0.000 0.923 100 A CB 0.427 19.513 19.000 0.143 0.000 0.979 100 A HN 0.190 nan 8.150 nan 0.000 0.515 101 A N -0.582 122.280 122.820 0.070 0.000 2.469 101 A HA 0.450 4.770 4.320 0.001 0.000 0.245 101 A C 1.505 179.081 177.584 -0.013 0.000 1.221 101 A CA -0.019 52.065 52.037 0.080 0.000 0.946 101 A CB -0.192 18.931 19.000 0.204 0.000 1.049 101 A HN 0.313 nan 8.150 nan 0.000 0.529 102 I N 0.311 120.868 120.570 -0.023 0.000 2.054 102 I HA -0.211 3.960 4.170 0.001 0.000 0.231 102 I C 1.244 177.354 176.117 -0.012 0.000 1.052 102 I CA 1.370 62.687 61.300 0.028 0.000 1.320 102 I CB -0.446 37.602 38.000 0.079 0.000 1.063 102 I HN 0.330 nan 8.210 nan 0.000 0.393 103 E N 0.775 120.988 120.200 0.022 0.000 2.330 103 E HA 0.001 4.351 4.350 0.001 0.000 0.210 103 E C 1.234 177.833 176.600 -0.001 0.000 1.256 103 E CA -0.085 56.332 56.400 0.029 0.000 1.346 103 E CB -0.004 29.715 29.700 0.033 0.000 1.308 103 E HN 0.266 nan 8.360 nan 0.000 0.441 104 R N 0.228 120.709 120.500 -0.032 0.000 2.476 104 R HA 0.056 4.396 4.340 0.001 0.000 0.276 104 R C 0.139 176.391 176.300 -0.081 0.000 0.941 104 R CA 0.361 56.439 56.100 -0.036 0.000 1.088 104 R CB 0.706 30.990 30.300 -0.026 0.000 1.216 104 R HN 0.106 nan 8.270 nan 0.000 0.533 105 D N -1.155 119.151 120.400 -0.156 0.000 2.318 105 D HA 0.121 4.761 4.640 0.001 0.000 0.294 105 D C -0.136 175.870 176.300 -0.490 0.000 1.091 105 D CA 0.436 54.236 54.000 -0.333 0.000 0.883 105 D CB 0.543 41.070 40.800 -0.455 0.000 1.545 105 D HN -0.066 nan 8.370 nan 0.000 0.513 106 F N 0.009 119.993 119.950 0.057 0.000 2.780 106 F HA 0.603 5.131 4.527 0.001 0.000 0.394 106 F C 1.617 177.441 175.800 0.040 0.000 1.244 106 F CA -0.739 57.306 58.000 0.075 0.000 1.133 106 F CB 0.679 39.749 39.000 0.117 0.000 1.528 106 F HN -0.157 nan 8.300 nan 0.000 0.496 107 G N -1.175 107.778 108.800 0.255 0.000 3.873 107 G HA2 0.415 4.375 3.960 0.001 0.000 0.232 107 G HA3 0.415 4.375 3.960 0.001 0.000 0.232 107 G C -0.774 174.174 174.900 0.081 0.000 1.097 107 G CA 0.481 45.654 45.100 0.122 0.000 0.889 107 G HN 0.803 nan 8.290 nan 0.000 0.532 108 S N -1.407 114.350 115.700 0.094 0.000 2.597 108 S HA 0.319 4.789 4.470 0.001 0.000 0.274 108 S C 0.610 175.219 174.600 0.015 0.000 1.132 108 S CA 0.187 58.402 58.200 0.025 0.000 0.835 108 S CB 1.174 64.377 63.200 0.005 0.000 1.092 108 S HN 0.284 nan 8.310 nan 0.000 0.457 109 V N 1.418 121.301 119.914 -0.052 0.000 2.343 109 V HA -0.123 3.998 4.120 0.001 0.000 0.247 109 V C 2.142 178.185 176.094 -0.086 0.000 1.051 109 V CA 2.420 64.676 62.300 -0.073 0.000 1.036 109 V CB -0.910 30.806 31.823 -0.177 0.000 0.654 109 V HN 0.927 nan 8.190 nan 0.000 0.451 110 D N -0.073 120.254 120.400 -0.121 0.000 2.178 110 D HA -0.113 4.527 4.640 0.001 0.000 0.202 110 D C 2.066 178.291 176.300 -0.124 0.000 0.974 110 D CA 0.885 54.788 54.000 -0.160 0.000 0.841 110 D CB -0.372 40.352 40.800 -0.126 0.000 0.953 110 D HN 0.368 nan 8.370 nan 0.000 0.478 111 N N 0.240 118.912 118.700 -0.047 0.000 2.058 111 N HA -0.152 4.589 4.740 0.001 0.000 0.191 111 N C 1.615 177.097 175.510 -0.047 0.000 1.037 111 N CA 0.550 53.601 53.050 0.001 0.000 0.848 111 N CB -0.679 37.861 38.487 0.087 0.000 1.021 111 N HN 0.221 nan 8.380 nan 0.000 0.422 112 F N 2.051 121.846 119.950 -0.257 0.000 2.091 112 F HA -0.168 4.359 4.527 0.001 0.000 0.299 112 F C 1.863 177.521 175.800 -0.237 0.000 1.103 112 F CA 1.543 59.193 58.000 -0.583 0.000 1.228 112 F CB -0.327 38.157 39.000 -0.860 0.000 0.984 112 F HN -0.077 nan 8.300 nan 0.000 0.477 113 K N 0.471 120.380 120.400 -0.818 0.000 2.063 113 K HA -0.134 4.186 4.320 0.001 0.000 0.208 113 K C 2.393 178.884 176.600 -0.181 0.000 1.048 113 K CA 1.406 57.261 56.287 -0.720 0.000 0.928 113 K CB -0.651 31.338 32.500 -0.852 0.000 0.713 113 K HN 0.406 nan 8.250 nan 0.000 0.442 114 A N 1.275 124.007 122.820 -0.147 0.000 1.933 114 A HA -0.210 4.110 4.320 0.001 0.000 0.218 114 A C 2.016 179.603 177.584 0.005 0.000 1.175 114 A CA 1.481 53.501 52.037 -0.028 0.000 0.628 114 A CB -0.353 18.633 19.000 -0.023 0.000 0.814 114 A HN 0.333 nan 8.150 nan 0.000 0.444 115 E N -1.568 118.624 120.200 -0.014 0.000 2.106 115 E HA -0.153 4.197 4.350 0.001 0.000 0.192 115 E C 1.681 178.324 176.600 0.072 0.000 0.984 115 E CA 1.025 57.462 56.400 0.062 0.000 0.806 115 E CB -0.176 29.621 29.700 0.161 0.000 0.750 115 E HN 0.661 nan 8.360 nan 0.000 0.458 116 F N 1.730 121.603 119.950 -0.128 0.000 2.163 116 F HA -0.099 4.428 4.527 -0.000 0.000 0.297 116 F C 1.917 177.705 175.800 -0.020 0.000 1.094 116 F CA 1.417 59.386 58.000 -0.052 0.000 1.290 116 F CB 0.139 39.073 39.000 -0.109 0.000 1.017 116 F HN -0.028 nan 8.300 nan 0.000 0.483 117 E N 0.085 120.384 120.200 0.166 0.000 2.077 117 E HA -0.240 4.110 4.350 0.001 0.000 0.193 117 E C 2.185 178.747 176.600 -0.064 0.000 0.989 117 E CA 1.101 57.535 56.400 0.057 0.000 0.800 117 E CB -0.238 29.558 29.700 0.159 0.000 0.746 117 E HN 0.338 nan 8.360 nan 0.000 0.452 118 K N 0.651 121.032 120.400 -0.032 0.000 2.044 118 K HA -0.199 4.121 4.320 0.001 0.000 0.210 118 K C 2.182 178.730 176.600 -0.087 0.000 1.049 118 K CA 1.336 57.599 56.287 -0.040 0.000 0.927 118 K CB -0.146 32.354 32.500 -0.001 0.000 0.713 118 K HN 0.091 nan 8.250 nan 0.000 0.443 119 A N 0.879 123.619 122.820 -0.134 0.000 1.898 119 A HA -0.095 4.225 4.320 0.001 0.000 0.216 119 A C 2.293 179.724 177.584 -0.255 0.000 1.181 119 A CA 1.889 53.825 52.037 -0.168 0.000 0.620 119 A CB -0.664 18.227 19.000 -0.182 0.000 0.819 119 A HN 0.454 nan 8.150 nan 0.000 0.442 120 A N -0.256 122.319 122.820 -0.407 0.000 1.902 120 A HA 0.164 4.484 4.320 0.001 0.000 0.217 120 A C 2.448 179.880 177.584 -0.253 0.000 1.181 120 A CA 2.119 53.906 52.037 -0.417 0.000 0.623 120 A CB -0.860 17.821 19.000 -0.532 0.000 0.818 120 A HN 1.034 nan 8.150 nan 0.000 0.443 121 A N -1.615 121.094 122.820 -0.184 0.000 1.970 121 A HA 0.071 4.392 4.320 0.001 0.000 0.216 121 A C 2.342 179.882 177.584 -0.074 0.000 1.170 121 A CA 1.687 53.648 52.037 -0.126 0.000 0.645 121 A CB -0.572 18.373 19.000 -0.090 0.000 0.816 121 A HN 0.449 nan 8.150 nan 0.000 0.447 122 S N -0.911 114.752 115.700 -0.062 0.000 2.496 122 S HA 0.015 4.485 4.470 0.001 0.000 0.224 122 S C 1.159 175.769 174.600 0.017 0.000 0.996 122 S CA -0.057 58.137 58.200 -0.009 0.000 0.927 122 S CB -0.383 62.809 63.200 -0.013 0.000 0.774 122 S HN 0.470 nan 8.310 nan 0.000 0.524 123 R N 1.788 122.265 120.500 -0.039 0.000 2.457 123 R HA 0.094 4.434 4.340 0.001 0.000 0.335 123 R C -1.021 175.276 176.300 -0.006 0.000 1.003 123 R CA -0.226 55.855 56.100 -0.032 0.000 1.003 123 R CB -1.327 28.910 30.300 -0.106 0.000 0.950 123 R HN 0.189 nan 8.270 nan 0.000 0.428 124 F N 5.676 125.567 119.950 -0.098 0.000 2.421 124 F HA 0.499 5.026 4.527 0.001 0.000 0.358 124 F C 1.095 176.815 175.800 -0.134 0.000 1.115 124 F CA 1.313 59.253 58.000 -0.100 0.000 1.160 124 F CB 0.664 39.620 39.000 -0.074 0.000 1.123 124 F HN 0.895 nan 8.300 nan 0.000 0.508 125 G N 3.218 111.632 108.800 -0.642 0.000 2.508 125 G HA2 -0.165 3.795 3.960 0.001 0.000 0.220 125 G HA3 -0.165 3.795 3.960 0.001 0.000 0.220 125 G C -0.833 173.765 174.900 -0.503 0.000 1.287 125 G CA -0.518 44.263 45.100 -0.533 0.000 0.916 125 G HN 0.778 nan 8.290 nan 0.000 0.574 126 S N 0.511 115.825 115.700 -0.645 0.000 2.586 126 S HA 0.772 5.242 4.470 0.001 0.000 0.274 126 S C 0.821 175.016 174.600 -0.675 0.000 1.281 126 S CA 1.012 58.586 58.200 -1.044 0.000 1.035 126 S CB 1.102 63.110 63.200 -1.987 0.000 0.962 126 S HN 2.226 nan 8.310 nan 0.000 0.512 127 G N 0.821 109.316 108.800 -0.510 0.000 2.399 127 G HA2 0.423 4.383 3.960 0.001 0.000 0.256 127 G HA3 0.423 4.383 3.960 0.001 0.000 0.256 127 G C -2.569 172.255 174.900 -0.126 0.000 1.236 127 G CA -0.848 44.247 45.100 -0.009 0.000 0.914 127 G HN 0.566 nan 8.290 nan 0.000 0.482 128 W N 0.048 121.246 121.300 -0.170 0.000 3.138 128 W HA 0.745 5.406 4.660 0.001 0.000 0.331 128 W C 0.044 176.192 176.519 -0.618 0.000 1.166 128 W CA -0.132 56.900 57.345 -0.522 0.000 1.212 128 W CB 2.394 31.408 29.460 -0.743 0.000 1.399 128 W HN 0.896 nan 8.180 nan 0.000 0.514 129 A N 1.970 124.446 122.820 -0.573 0.000 2.312 129 A HA 0.900 5.221 4.320 0.001 0.000 0.326 129 A C -1.863 175.442 177.584 -0.465 0.000 1.172 129 A CA -0.473 51.224 52.037 -0.566 0.000 0.821 129 A CB 0.544 18.984 19.000 -0.933 0.000 1.166 129 A HN 0.645 nan 8.150 nan 0.000 0.493 130 W N 1.143 122.539 121.300 0.159 0.000 2.915 130 W HA 0.546 5.207 4.660 0.002 0.000 0.337 130 W C -0.769 176.047 176.519 0.496 0.000 1.102 130 W CA -0.619 56.928 57.345 0.338 0.000 1.224 130 W CB 1.828 31.385 29.460 0.163 0.000 1.416 130 W HN 0.532 nan 8.180 nan 0.000 0.503 131 L N 5.165 126.843 121.223 0.758 0.000 2.257 131 L HA 0.710 5.050 4.340 0.001 0.000 0.290 131 L C -0.297 176.819 176.870 0.411 0.000 1.044 131 L CA -0.717 54.478 54.840 0.592 0.000 0.810 131 L CB 0.164 42.522 42.059 0.498 0.000 1.193 131 L HN 0.322 nan 8.230 nan 0.000 0.425 132 V N 3.144 123.267 119.914 0.349 0.000 2.919 132 V HA 0.635 4.756 4.120 0.001 0.000 0.316 132 V C -0.791 175.446 176.094 0.238 0.000 1.077 132 V CA -1.044 61.388 62.300 0.219 0.000 0.977 132 V CB 1.875 33.780 31.823 0.137 0.000 1.039 132 V HN 0.697 nan 8.190 nan 0.000 0.441 133 L N 2.654 124.027 121.223 0.251 0.000 2.277 133 L HA 0.550 4.890 4.340 0.001 0.000 0.284 133 L C 0.033 177.018 176.870 0.192 0.000 1.028 133 L CA -0.097 54.905 54.840 0.271 0.000 0.835 133 L CB 0.731 43.016 42.059 0.377 0.000 1.215 133 L HN 0.767 nan 8.230 nan 0.000 0.425 134 K N 4.703 125.184 120.400 0.135 0.000 2.300 134 K HA 0.506 4.826 4.320 0.001 0.000 0.264 134 K C 0.935 177.575 176.600 0.066 0.000 1.083 134 K CA 0.266 56.606 56.287 0.088 0.000 0.958 134 K CB 0.769 33.310 32.500 0.067 0.000 1.318 134 K HN 0.907 nan 8.250 nan 0.000 0.448 135 G N 3.681 112.515 108.800 0.056 0.000 2.774 135 G HA2 -0.338 3.622 3.960 0.001 0.000 0.342 135 G HA3 -0.338 3.622 3.960 0.001 0.000 0.342 135 G C -0.456 174.465 174.900 0.035 0.000 1.185 135 G CA 0.659 45.776 45.100 0.029 0.000 0.956 135 G HN 0.665 nan 8.290 nan 0.000 0.561 136 D N 1.794 122.213 120.400 0.031 0.000 2.472 136 D HA 0.575 5.215 4.640 0.001 0.000 0.234 136 D C 0.199 176.523 176.300 0.040 0.000 1.088 136 D CA 0.246 54.270 54.000 0.040 0.000 0.882 136 D CB 1.314 42.126 40.800 0.021 0.000 1.037 136 D HN 0.898 nan 8.370 nan 0.000 0.520 137 K N 2.347 122.785 120.400 0.064 0.000 2.672 137 K HA -0.004 4.316 4.320 0.001 0.000 0.355 137 K C -1.722 174.908 176.600 0.050 0.000 1.397 137 K CA -0.471 55.828 56.287 0.020 0.000 1.169 137 K CB -0.151 32.347 32.500 -0.004 0.000 1.405 137 K HN 0.298 nan 8.250 nan 0.000 0.447 138 L N 2.781 124.014 121.223 0.017 0.000 2.436 138 L HA 0.773 5.113 4.340 0.001 0.000 0.265 138 L C 0.420 177.276 176.870 -0.023 0.000 1.168 138 L CA 0.065 54.950 54.840 0.075 0.000 0.815 138 L CB 1.395 43.536 42.059 0.137 0.000 1.109 138 L HN 0.835 nan 8.230 nan 0.000 0.462 139 A N 1.855 124.802 122.820 0.210 0.000 2.612 139 A HA 0.714 5.034 4.320 0.001 0.000 0.293 139 A C -1.408 176.484 177.584 0.513 0.000 1.075 139 A CA -0.487 51.712 52.037 0.270 0.000 0.680 139 A CB 1.587 20.676 19.000 0.149 0.000 1.279 139 A HN 0.293 nan 8.150 nan 0.000 0.411 140 V N 1.065 121.324 119.914 0.574 0.000 2.435 140 V HA 0.699 4.819 4.120 0.001 0.000 0.290 140 V C -0.255 176.043 176.094 0.339 0.000 1.030 140 V CA -0.237 62.381 62.300 0.530 0.000 0.881 140 V CB 1.252 33.398 31.823 0.539 0.000 0.983 140 V HN 0.824 nan 8.190 nan 0.000 0.445 141 V N 3.011 123.118 119.914 0.321 0.000 3.206 141 V HA 0.802 4.922 4.120 0.001 0.000 0.305 141 V C -0.470 175.792 176.094 0.280 0.000 1.257 141 V CA -0.492 61.960 62.300 0.254 0.000 1.057 141 V CB 2.814 34.777 31.823 0.232 0.000 1.075 141 V HN 0.969 nan 8.190 nan 0.000 0.443 142 S N 0.222 116.064 115.700 0.236 0.000 2.588 142 S HA 0.939 5.409 4.470 0.001 0.000 0.275 142 S C -0.753 174.010 174.600 0.272 0.000 1.130 142 S CA -0.183 58.156 58.200 0.232 0.000 0.855 142 S CB 2.301 65.528 63.200 0.046 0.000 1.116 142 S HN 1.312 nan 8.310 nan 0.000 0.472 143 T N -1.179 113.575 114.554 0.334 0.000 2.906 143 T HA 0.847 5.197 4.350 0.001 0.000 0.295 143 T C -0.152 174.690 174.700 0.236 0.000 1.075 143 T CA -0.706 61.572 62.100 0.297 0.000 1.005 143 T CB 1.242 70.351 68.868 0.401 0.000 1.136 143 T HN 1.403 nan 8.240 nan 0.000 0.498 144 A N 2.406 125.328 122.820 0.170 0.000 2.354 144 A HA 0.695 5.015 4.320 0.001 0.000 0.269 144 A C 0.869 178.573 177.584 0.201 0.000 1.109 144 A CA -0.397 51.710 52.037 0.117 0.000 0.800 144 A CB -0.630 18.408 19.000 0.064 0.000 1.045 144 A HN 1.041 nan 8.150 nan 0.000 0.489 145 N N 0.122 118.910 118.700 0.147 0.000 1.222 145 N HA -0.185 4.555 4.740 0.001 0.000 0.134 145 N C 0.174 176.159 175.510 0.792 0.000 0.787 145 N CA 1.648 54.921 53.050 0.371 0.000 0.929 145 N CB -0.659 37.977 38.487 0.248 0.000 1.170 145 N HN 0.754 nan 8.380 nan 0.000 0.541 146 Q N 1.890 122.011 119.800 0.535 0.000 2.201 146 Q HA 0.240 4.580 4.340 0.001 0.000 0.217 146 Q C -0.823 175.243 176.000 0.110 0.000 0.860 146 Q CA 0.094 56.072 55.803 0.291 0.000 0.984 146 Q CB -0.240 28.512 28.738 0.023 0.000 1.095 146 Q HN 0.411 nan 8.270 nan 0.000 0.477 147 D N 0.918 121.416 120.400 0.164 0.000 2.400 147 D HA 0.103 4.744 4.640 0.001 0.000 0.238 147 D C -0.056 176.250 176.300 0.010 0.000 1.157 147 D CA 0.411 54.453 54.000 0.069 0.000 0.889 147 D CB 0.946 41.801 40.800 0.092 0.000 1.199 147 D HN -0.085 nan 8.370 nan 0.000 0.436 148 S N 0.174 115.792 115.700 -0.137 0.000 2.548 148 S HA 0.486 4.956 4.470 0.001 0.000 0.286 148 S C -2.216 172.149 174.600 -0.393 0.000 1.098 148 S CA -1.675 56.288 58.200 -0.395 0.000 0.930 148 S CB 1.746 64.671 63.200 -0.458 0.000 1.070 148 S HN -0.017 nan 8.310 nan 0.000 0.480 149 P HA 0.016 nan 4.420 nan 0.000 0.222 149 P C 1.273 178.418 177.300 -0.260 0.000 1.147 149 P CA 0.788 63.664 63.100 -0.372 0.000 0.790 149 P CB -0.014 31.423 31.700 -0.439 0.000 0.780 150 L N -1.928 119.110 121.223 -0.309 0.000 2.265 150 L HA -0.118 4.222 4.340 0.001 0.000 0.215 150 L C 2.201 179.006 176.870 -0.109 0.000 1.117 150 L CA 1.311 56.046 54.840 -0.175 0.000 0.782 150 L CB -0.821 41.129 42.059 -0.183 0.000 0.914 150 L HN 0.034 nan 8.230 nan 0.000 0.441 151 M N -0.605 118.925 119.600 -0.118 0.000 2.630 151 M HA 0.107 4.587 4.480 0.001 0.000 0.254 151 M C 1.012 177.287 176.300 -0.041 0.000 1.092 151 M CA 0.604 55.866 55.300 -0.064 0.000 1.087 151 M CB -0.274 32.292 32.600 -0.056 0.000 1.453 151 M HN 0.338 nan 8.290 nan 0.000 0.509 152 G N 0.726 109.496 108.800 -0.050 0.000 2.730 152 G HA2 -0.228 3.733 3.960 0.001 0.000 0.686 152 G HA3 -0.228 3.733 3.960 0.001 0.000 0.686 152 G C -0.031 174.858 174.900 -0.019 0.000 1.343 152 G CA -0.114 44.969 45.100 -0.027 0.000 0.826 152 G HN 0.379 nan 8.290 nan 0.000 0.582 153 E N 0.284 120.480 120.200 -0.007 0.000 2.058 153 E HA 0.010 4.360 4.350 0.001 0.000 0.194 153 E C 2.951 179.555 176.600 0.007 0.000 0.997 153 E CA 2.951 59.353 56.400 0.003 0.000 0.801 153 E CB -0.433 29.271 29.700 0.008 0.000 0.746 153 E HN 1.354 nan 8.360 nan 0.000 0.450 154 A N 0.516 123.340 122.820 0.006 0.000 1.892 154 A HA -0.214 4.107 4.320 0.001 0.000 0.218 154 A C 2.312 179.901 177.584 0.009 0.000 1.188 154 A CA 1.907 53.949 52.037 0.008 0.000 0.631 154 A CB -0.765 18.240 19.000 0.008 0.000 0.822 154 A HN 0.379 nan 8.150 nan 0.000 0.447 155 I N -0.285 120.288 120.570 0.006 0.000 2.277 155 I HA -0.144 4.026 4.170 0.001 0.000 0.243 155 I C 2.628 178.753 176.117 0.013 0.000 1.094 155 I CA 1.670 62.975 61.300 0.008 0.000 1.393 155 I CB -0.201 37.800 38.000 0.002 0.000 1.078 155 I HN 0.517 nan 8.210 nan 0.000 0.417 156 S N -0.240 115.464 115.700 0.007 0.000 2.511 156 S HA 0.238 4.708 4.470 0.001 0.000 0.214 156 S C 1.666 176.285 174.600 0.031 0.000 0.997 156 S CA 0.436 58.647 58.200 0.017 0.000 0.908 156 S CB 0.752 63.945 63.200 -0.013 0.000 0.803 156 S HN 0.579 nan 8.310 nan 0.000 0.504 157 G N 0.701 109.515 108.800 0.025 0.000 2.184 157 G HA2 -0.025 3.936 3.960 0.001 0.000 0.264 157 G HA3 -0.025 3.936 3.960 0.001 0.000 0.264 157 G C 0.198 175.120 174.900 0.036 0.000 0.975 157 G CA 0.103 45.223 45.100 0.033 0.000 0.642 157 G HN 1.514 nan 8.290 nan 0.000 0.536 158 A N -1.154 121.678 122.820 0.020 0.000 2.566 158 A HA 1.063 5.384 4.320 0.001 0.000 0.292 158 A C -0.036 177.534 177.584 -0.024 0.000 1.112 158 A CA 0.633 52.677 52.037 0.012 0.000 0.707 158 A CB 1.616 20.629 19.000 0.021 0.000 1.302 158 A HN 2.033 nan 8.150 nan 0.000 0.409 159 S N -0.945 114.743 115.700 -0.020 0.000 2.625 159 S HA 0.954 5.424 4.470 0.001 0.000 0.271 159 S C -0.180 174.407 174.600 -0.022 0.000 1.161 159 S CA -0.001 58.178 58.200 -0.034 0.000 0.820 159 S CB 1.004 64.200 63.200 -0.007 0.000 1.137 159 S HN 2.861 nan 8.310 nan 0.000 0.470 160 G N -0.037 108.756 108.800 -0.012 0.000 2.459 160 G HA2 0.290 4.250 3.960 0.001 0.000 0.685 160 G HA3 0.290 4.250 3.960 0.001 0.000 0.685 160 G C -1.240 173.684 174.900 0.041 0.000 1.303 160 G CA -0.705 44.418 45.100 0.039 0.000 0.907 160 G HN 1.559 nan 8.290 nan 0.000 0.632 161 F N 3.024 122.957 119.950 -0.029 0.000 2.445 161 F HA 0.604 5.131 4.527 0.001 0.000 0.359 161 F C -1.762 174.036 175.800 -0.004 0.000 1.101 161 F CA -2.414 55.565 58.000 -0.034 0.000 1.177 161 F CB 1.246 40.246 39.000 0.000 0.000 1.110 161 F HN 0.263 nan 8.300 nan 0.000 0.522 162 P HA 0.033 nan 4.420 nan 0.000 0.271 162 P C 0.455 177.444 177.300 -0.518 0.000 1.233 162 P CA 0.041 62.863 63.100 -0.463 0.000 0.764 162 P CB 0.660 32.064 31.700 -0.493 0.000 0.825 163 I N 2.491 123.015 120.570 -0.076 0.000 2.494 163 I HA 0.148 4.318 4.170 0.001 0.000 0.250 163 I C 1.162 177.350 176.117 0.119 0.000 1.112 163 I CA 1.614 62.957 61.300 0.071 0.000 1.438 163 I CB -0.646 37.483 38.000 0.216 0.000 1.111 163 I HN 0.377 nan 8.210 nan 0.000 0.431 164 M N -0.039 119.689 119.600 0.213 0.000 2.773 164 M HA 0.578 5.058 4.480 0.001 0.000 0.270 164 M C -1.693 174.846 176.300 0.399 0.000 1.238 164 M CA -0.342 55.103 55.300 0.242 0.000 0.832 164 M CB 1.779 34.446 32.600 0.113 0.000 1.672 164 M HN 0.073 nan 8.290 nan 0.000 0.480 165 G N 1.648 110.661 108.800 0.354 0.000 2.703 165 G HA2 0.591 4.551 3.960 0.001 0.000 0.294 165 G HA3 0.591 4.551 3.960 0.001 0.000 0.294 165 G C -2.810 172.102 174.900 0.021 0.000 1.451 165 G CA -0.639 44.551 45.100 0.151 0.000 0.869 165 G HN 0.846 nan 8.290 nan 0.000 0.516 166 L N 0.947 121.980 121.223 -0.316 0.000 2.333 166 L HA 0.654 4.994 4.340 0.001 0.000 0.280 166 L C -0.800 175.479 176.870 -0.986 0.000 1.004 166 L CA -0.843 53.570 54.840 -0.712 0.000 0.820 166 L CB 1.894 43.328 42.059 -1.042 0.000 1.247 166 L HN 0.469 nan 8.230 nan 0.000 0.416 167 D N 3.394 122.841 120.400 -1.589 0.000 2.338 167 D HA 0.167 4.808 4.640 0.001 0.000 0.255 167 D C 0.612 176.384 176.300 -0.879 0.000 1.237 167 D CA 0.128 52.903 54.000 -2.042 0.000 0.883 167 D CB 1.080 40.576 40.800 -2.172 0.000 1.087 167 D HN 0.409 nan 8.370 nan 0.000 0.485 168 V N 1.545 121.039 119.914 -0.700 0.000 3.214 168 V HA 0.374 4.495 4.120 0.001 0.000 0.330 168 V C 0.231 176.171 176.094 -0.257 0.000 1.403 168 V CA -1.010 61.131 62.300 -0.264 0.000 1.143 168 V CB -1.146 30.542 31.823 -0.224 0.000 1.098 168 V HN 0.260 nan 8.190 nan 0.000 0.463 169 W N 1.633 122.489 121.300 -0.740 0.000 2.231 169 W HA 0.276 4.936 4.660 -0.000 0.000 0.341 169 W C 1.583 177.508 176.519 -0.989 0.000 1.298 169 W CA 0.263 57.127 57.345 -0.803 0.000 1.266 169 W CB 0.246 29.037 29.460 -1.115 0.000 1.172 169 W HN 0.274 nan 8.180 nan 0.000 0.568 170 E N 0.591 120.368 120.200 -0.705 0.000 2.160 170 E HA -0.294 4.056 4.350 0.001 0.000 0.195 170 E C 2.057 178.154 176.600 -0.838 0.000 0.991 170 E CA 1.682 57.464 56.400 -1.030 0.000 0.810 170 E CB -0.279 29.032 29.700 -0.648 0.000 0.742 170 E HN 0.648 nan 8.360 nan 0.000 0.466 171 H N -0.688 118.102 119.070 -0.466 0.000 2.489 171 H HA 0.006 4.562 4.556 0.000 0.000 0.295 171 H C 1.801 176.767 175.328 -0.603 0.000 1.082 171 H CA 0.926 56.687 56.048 -0.479 0.000 1.295 171 H CB -0.069 29.317 29.762 -0.626 0.000 1.380 171 H HN 0.141 nan 8.280 nan 0.000 0.548 172 A N 0.912 123.349 122.820 -0.638 0.000 2.119 172 A HA -0.062 4.258 4.320 0.001 0.000 0.216 172 A C 1.432 178.712 177.584 -0.508 0.000 1.152 172 A CA 0.931 52.666 52.037 -0.504 0.000 0.708 172 A CB -0.510 18.228 19.000 -0.437 0.000 0.805 172 A HN 0.769 nan 8.150 nan 0.000 0.460 173 Y N -7.028 112.928 120.300 -0.574 0.000 2.648 173 Y HA 0.383 4.933 4.550 -0.000 0.000 0.270 173 Y C 1.274 177.106 175.900 -0.113 0.000 1.043 173 Y CA -0.855 56.904 58.100 -0.569 0.000 1.238 173 Y CB -0.445 37.122 38.460 -1.488 0.000 1.385 173 Y HN 0.020 nan 8.280 nan 0.000 0.569 174 Y N 1.488 121.609 120.300 -0.299 0.000 2.242 174 Y HA -0.058 4.494 4.550 0.002 0.000 0.291 174 Y C 2.016 177.911 175.900 -0.007 0.000 1.137 174 Y CA 1.981 60.009 58.100 -0.120 0.000 1.181 174 Y CB -0.044 38.275 38.460 -0.234 0.000 0.989 174 Y HN 0.207 nan 8.280 nan 0.000 0.527 175 L N -0.141 121.115 121.223 0.055 0.000 2.083 175 L HA -0.232 4.109 4.340 0.001 0.000 0.209 175 L C 2.438 179.269 176.870 -0.065 0.000 1.083 175 L CA 1.854 56.704 54.840 0.017 0.000 0.752 175 L CB -0.403 41.671 42.059 0.025 0.000 0.899 175 L HN 0.139 nan 8.230 nan 0.000 0.433 176 K N -0.225 120.118 120.400 -0.095 0.000 2.168 176 K HA -0.019 4.302 4.320 0.001 0.000 0.201 176 K C 1.661 178.024 176.600 -0.395 0.000 1.049 176 K CA 0.850 56.960 56.287 -0.295 0.000 0.974 176 K CB 0.169 32.380 32.500 -0.482 0.000 0.792 176 K HN 0.107 nan 8.250 nan 0.000 0.463 177 F N 1.442 121.344 119.950 -0.080 0.000 2.704 177 F HA 0.184 4.713 4.527 0.003 0.000 0.304 177 F C 0.695 176.354 175.800 -0.236 0.000 1.094 177 F CA -0.557 57.390 58.000 -0.089 0.000 1.275 177 F CB 0.304 39.291 39.000 -0.022 0.000 1.073 177 F HN -0.004 nan 8.300 nan 0.000 0.586 178 Q N 0.719 120.293 119.800 -0.377 0.000 2.179 178 Q HA -0.404 3.937 4.340 0.001 0.000 0.439 178 Q C 1.297 176.914 176.000 -0.638 0.000 0.717 178 Q CA 2.272 57.364 55.803 -1.185 0.000 0.885 178 Q CB -1.242 27.080 28.738 -0.693 0.000 3.233 178 Q HN 0.599 nan 8.270 nan 0.000 0.899 179 N N 0.001 118.554 118.700 -0.245 0.000 2.573 179 N HA -0.076 4.664 4.740 0.001 0.000 0.187 179 N C -0.017 175.511 175.510 0.030 0.000 1.107 179 N CA 0.752 53.860 53.050 0.098 0.000 0.918 179 N CB -0.032 38.516 38.487 0.103 0.000 0.966 179 N HN 0.231 nan 8.380 nan 0.000 0.448 180 R N 0.998 121.489 120.500 -0.015 0.000 4.556 180 R HA 0.126 4.466 4.340 0.001 0.000 0.197 180 R C 1.051 177.243 176.300 -0.180 0.000 1.791 180 R CA -0.261 55.823 56.100 -0.027 0.000 1.526 180 R CB -0.013 30.326 30.300 0.064 0.000 1.410 180 R HN 0.353 nan 8.270 nan 0.000 0.826 181 R N 1.572 121.856 120.500 -0.360 0.000 2.105 181 R HA -0.100 4.241 4.340 0.001 0.000 0.239 181 R C -0.865 175.205 176.300 -0.384 0.000 1.135 181 R CA 1.311 56.996 56.100 -0.692 0.000 0.967 181 R CB -0.485 29.416 30.300 -0.665 0.000 0.861 181 R HN 0.221 nan 8.270 nan 0.000 0.442 182 P HA -0.099 nan 4.420 nan 0.000 0.218 182 P C 0.237 177.473 177.300 -0.107 0.000 1.149 182 P CA 1.242 64.262 63.100 -0.132 0.000 0.817 182 P CB -0.002 31.662 31.700 -0.061 0.000 0.785 183 D N -2.044 118.310 120.400 -0.076 0.000 2.149 183 D HA -0.161 4.480 4.640 0.001 0.000 0.201 183 D C 1.818 178.018 176.300 -0.168 0.000 0.972 183 D CA 1.002 55.024 54.000 0.037 0.000 0.835 183 D CB -0.912 40.044 40.800 0.260 0.000 0.966 183 D HN 0.187 nan 8.370 nan 0.000 0.476 184 Y N 1.694 121.475 120.300 -0.865 0.000 2.145 184 Y HA -0.154 4.396 4.550 -0.001 0.000 0.286 184 Y C 2.125 177.726 175.900 -0.498 0.000 1.145 184 Y CA 1.245 58.531 58.100 -1.358 0.000 1.148 184 Y CB -0.507 37.062 38.460 -1.485 0.000 0.981 184 Y HN -0.113 nan 8.280 nan 0.000 0.507 185 I N 0.212 120.472 120.570 -0.517 0.000 2.264 185 I HA -0.343 3.827 4.170 0.001 0.000 0.248 185 I C 2.261 178.191 176.117 -0.311 0.000 1.111 185 I CA 1.720 62.749 61.300 -0.452 0.000 1.382 185 I CB -0.416 37.411 38.000 -0.288 0.000 1.060 185 I HN 0.180 nan 8.210 nan 0.000 0.418 186 K N 0.418 120.746 120.400 -0.120 0.000 2.057 186 K HA -0.154 4.166 4.320 0.001 0.000 0.207 186 K C 2.106 178.740 176.600 0.058 0.000 1.049 186 K CA 1.049 57.383 56.287 0.078 0.000 0.931 186 K CB -0.018 32.557 32.500 0.125 0.000 0.714 186 K HN 0.174 nan 8.250 nan 0.000 0.440 187 E N 0.125 120.339 120.200 0.024 0.000 2.150 187 E HA -0.170 4.180 4.350 0.001 0.000 0.193 187 E C 1.741 178.274 176.600 -0.112 0.000 0.985 187 E CA 0.709 57.158 56.400 0.082 0.000 0.814 187 E CB -0.194 29.734 29.700 0.379 0.000 0.752 187 E HN 0.260 nan 8.360 nan 0.000 0.466 188 F N 0.144 119.886 119.950 -0.346 0.000 2.192 188 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 188 F C 1.725 177.247 175.800 -0.464 0.000 1.079 188 F CA 1.315 59.018 58.000 -0.496 0.000 1.303 188 F CB -0.575 38.092 39.000 -0.554 0.000 1.024 188 F HN 0.023 nan 8.300 nan 0.000 0.494 189 W N 0.217 121.313 121.300 -0.340 0.000 2.392 189 W HA -0.193 4.466 4.660 -0.001 0.000 0.279 189 W C 1.937 178.212 176.519 -0.406 0.000 1.225 189 W CA 0.657 57.772 57.345 -0.382 0.000 1.233 189 W CB -0.534 28.834 29.460 -0.153 0.000 1.122 189 W HN -0.048 nan 8.180 nan 0.000 0.561 190 N N -0.418 118.118 118.700 -0.273 0.000 2.463 190 N HA -0.071 4.669 4.740 0.001 0.000 0.181 190 N C 1.384 176.584 175.510 -0.516 0.000 1.078 190 N CA 1.358 54.127 53.050 -0.468 0.000 0.902 190 N CB 0.043 37.949 38.487 -0.968 0.000 0.970 190 N HN 0.155 nan 8.380 nan 0.000 0.451 191 V N -3.697 115.859 119.914 -0.596 0.000 3.432 191 V HA 0.336 4.456 4.120 0.001 0.000 0.298 191 V C 0.651 176.375 176.094 -0.618 0.000 1.464 191 V CA -0.462 61.495 62.300 -0.572 0.000 1.046 191 V CB -0.049 31.348 31.823 -0.710 0.000 0.887 191 V HN -0.136 nan 8.190 nan 0.000 0.441 192 V N 3.384 122.764 119.914 -0.890 0.000 2.585 192 V HA 0.314 4.434 4.120 0.001 0.000 0.296 192 V C 0.457 176.053 176.094 -0.831 0.000 1.035 192 V CA 0.266 61.934 62.300 -1.053 0.000 1.084 192 V CB 0.839 31.651 31.823 -1.685 0.000 0.953 192 V HN 0.683 nan 8.190 nan 0.000 0.483 193 N N 6.580 124.953 118.700 -0.546 0.000 2.555 193 N HA 0.146 4.887 4.740 0.001 0.000 0.244 193 N C 0.461 175.813 175.510 -0.263 0.000 1.114 193 N CA -0.009 52.858 53.050 -0.305 0.000 0.963 193 N CB -0.044 38.380 38.487 -0.105 0.000 1.276 193 N HN 0.804 nan 8.380 nan 0.000 0.510 194 W N 1.478 122.756 121.300 -0.036 0.000 2.392 194 W HA -0.093 4.567 4.660 -0.001 0.000 0.279 194 W C 1.364 177.888 176.519 0.008 0.000 1.225 194 W CA -0.042 57.290 57.345 -0.021 0.000 1.233 194 W CB 0.303 29.737 29.460 -0.044 0.000 1.122 194 W HN 0.420 nan 8.180 nan 0.000 0.561 195 D N 0.176 120.694 120.400 0.196 0.000 2.097 195 D HA -0.206 4.434 4.640 0.001 0.000 0.195 195 D C 1.806 178.188 176.300 0.137 0.000 0.989 195 D CA 1.631 55.719 54.000 0.146 0.000 0.827 195 D CB -0.638 40.224 40.800 0.103 0.000 0.966 195 D HN 0.138 nan 8.370 nan 0.000 0.456 196 E N 0.952 121.216 120.200 0.106 0.000 2.072 196 E HA -0.051 4.299 4.350 0.001 0.000 0.191 196 E C 1.920 178.603 176.600 0.140 0.000 0.985 196 E CA 1.307 57.772 56.400 0.108 0.000 0.801 196 E CB -0.373 29.377 29.700 0.083 0.000 0.750 196 E HN 0.143 nan 8.360 nan 0.000 0.452 197 A N 1.003 123.903 122.820 0.135 0.000 1.892 197 A HA -0.164 4.156 4.320 0.001 0.000 0.218 197 A C 2.483 180.227 177.584 0.267 0.000 1.188 197 A CA 2.519 54.672 52.037 0.193 0.000 0.631 197 A CB -1.239 17.888 19.000 0.212 0.000 0.822 197 A HN 0.394 nan 8.150 nan 0.000 0.447 198 A N -0.348 122.631 122.820 0.265 0.000 1.908 198 A HA 0.123 4.443 4.320 0.001 0.000 0.218 198 A C 2.512 180.255 177.584 0.266 0.000 1.181 198 A CA 2.291 54.486 52.037 0.262 0.000 0.627 198 A CB -1.026 18.094 19.000 0.199 0.000 0.818 198 A HN 1.115 nan 8.150 nan 0.000 0.445 199 A N -0.192 122.751 122.820 0.205 0.000 1.877 199 A HA -0.160 4.160 4.320 0.001 0.000 0.216 199 A C 2.241 179.948 177.584 0.204 0.000 1.186 199 A CA 1.528 53.668 52.037 0.171 0.000 0.620 199 A CB -0.501 18.580 19.000 0.134 0.000 0.822 199 A HN 0.552 nan 8.150 nan 0.000 0.443 200 R N -1.879 118.772 120.500 0.252 0.000 2.083 200 R HA -0.164 4.176 4.340 0.001 0.000 0.237 200 R C 1.877 178.436 176.300 0.432 0.000 1.137 200 R CA 1.557 57.873 56.100 0.358 0.000 0.951 200 R CB -0.680 29.814 30.300 0.323 0.000 0.851 200 R HN 0.515 nan 8.270 nan 0.000 0.434 201 F N 1.392 121.483 119.950 0.234 0.000 2.354 201 F HA -0.264 4.263 4.527 0.001 0.000 0.300 201 F C 1.848 177.724 175.800 0.127 0.000 1.052 201 F CA 1.000 59.115 58.000 0.191 0.000 1.425 201 F CB -0.159 38.925 39.000 0.140 0.000 1.095 201 F HN 0.030 nan 8.300 nan 0.000 0.560 202 A N -0.363 122.503 122.820 0.077 0.000 1.956 202 A HA 0.359 4.679 4.320 0.001 0.000 0.212 202 A C 2.229 179.760 177.584 -0.089 0.000 1.188 202 A CA 0.555 52.558 52.037 -0.057 0.000 0.675 202 A CB -1.166 17.839 19.000 0.008 0.000 0.845 202 A HN 0.298 nan 8.150 nan 0.000 0.455 203 A N 0.187 122.998 122.820 -0.014 0.000 2.272 203 A HA -0.059 4.261 4.320 0.001 0.000 0.213 203 A C 1.562 178.776 177.584 -0.616 0.000 1.183 203 A CA 1.398 53.327 52.037 -0.181 0.000 0.719 203 A CB -0.703 18.337 19.000 0.068 0.000 0.771 203 A HN 0.534 nan 8.150 nan 0.000 0.484 204 K N -1.179 118.954 120.400 -0.446 0.000 3.374 204 K HA -0.299 4.021 4.320 0.001 0.000 0.192 204 K C 0.592 176.634 176.600 -0.929 0.000 0.874 204 K CA 2.303 58.295 56.287 -0.492 0.000 0.696 204 K CB -0.479 31.832 32.500 -0.314 0.000 1.819 204 K HN 0.597 nan 8.250 nan 0.000 0.565 205 K N 0.000 119.849 120.400 -0.919 0.000 2.780 205 K HA 0.000 4.320 4.320 0.001 0.000 0.191 205 K CA 0.000 55.822 56.287 -0.776 0.000 0.838 205 K CB 0.000 32.299 32.500 -0.336 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543