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 2a03_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAITLPKLKY ALNALSPHIS EETLSFHYNK HHAGYVNKLN GLIKDTPLAN DATA SEQUENCE KSLTDILKES TGAIFNNAAQ IWNHSFYWDS MGPNCGGEPH GEIKEKIQED DATA SEQUENCE FGSFNNFKDQ FSNVLCGHFG SGWGWLALNK NNKLVILQTH DAGNPIKENT DATA SEQUENCE GIPILTCDVW EHAYYIDYRN DRLSYVKAWW NLVNWNFANE NLKNALN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 A N 2.521 125.351 122.820 0.016 0.000 2.555 2 A HA 0.673 4.993 4.320 0.000 0.000 0.233 2 A C 0.292 177.888 177.584 0.021 0.000 1.060 2 A CA -0.064 51.983 52.037 0.017 0.000 0.759 2 A CB -0.184 18.821 19.000 0.009 0.000 0.995 2 A HN 1.574 nan 8.150 nan 0.000 0.506 3 I N 2.074 122.661 120.570 0.028 0.000 2.598 3 I HA 0.209 4.379 4.170 0.000 0.000 0.284 3 I C 1.016 177.144 176.117 0.019 0.000 1.140 3 I CA 0.705 62.027 61.300 0.036 0.000 1.420 3 I CB 0.510 38.540 38.000 0.050 0.000 1.387 3 I HN 0.817 nan 8.210 nan 0.000 0.553 4 T N 4.012 118.574 114.554 0.014 0.000 2.906 4 T HA 0.481 4.831 4.350 0.000 0.000 0.295 4 T C -0.540 174.139 174.700 -0.036 0.000 1.075 4 T CA -0.994 61.096 62.100 -0.016 0.000 1.005 4 T CB 1.596 70.454 68.868 -0.017 0.000 1.136 4 T HN 0.284 nan 8.240 nan 0.000 0.498 5 L N 3.004 124.167 121.223 -0.100 0.000 2.500 5 L HA 0.402 4.742 4.340 0.000 0.000 0.272 5 L C -2.225 174.597 176.870 -0.081 0.000 1.149 5 L CA -1.331 53.394 54.840 -0.192 0.000 0.897 5 L CB -0.417 41.440 42.059 -0.336 0.000 1.178 5 L HN 0.523 nan 8.230 nan 0.000 0.473 6 P HA 0.236 nan 4.420 nan 0.000 0.271 6 P C -0.695 176.647 177.300 0.070 0.000 1.216 6 P CA -0.182 62.940 63.100 0.036 0.000 0.776 6 P CB 0.218 31.963 31.700 0.075 0.000 0.881 7 K N 2.986 123.390 120.400 0.006 0.000 2.436 7 K HA 0.134 4.454 4.320 0.000 0.000 0.275 7 K C 0.306 176.767 176.600 -0.231 0.000 0.999 7 K CA -0.224 56.028 56.287 -0.060 0.000 0.980 7 K CB -0.645 31.806 32.500 -0.082 0.000 0.919 7 K HN 0.507 nan 8.250 nan 0.000 0.484 8 L N 1.941 122.863 121.223 -0.502 0.000 2.439 8 L HA 0.137 4.477 4.340 0.000 0.000 0.269 8 L C 1.495 178.009 176.870 -0.594 0.000 1.179 8 L CA -0.047 54.325 54.840 -0.779 0.000 0.828 8 L CB 0.867 42.254 42.059 -1.119 0.000 1.106 8 L HN 0.816 nan 8.230 nan 0.000 0.467 9 K N 2.372 122.348 120.400 -0.706 0.000 2.458 9 K HA 0.094 4.414 4.320 0.000 0.000 0.194 9 K C -1.099 175.343 176.600 -0.264 0.000 1.024 9 K CA 0.203 56.253 56.287 -0.395 0.000 1.108 9 K CB 0.132 32.477 32.500 -0.258 0.000 0.846 9 K HN 0.454 nan 8.250 nan 0.000 0.518 10 Y N -2.933 117.255 120.300 -0.186 0.000 2.638 10 Y HA 0.600 5.150 4.550 0.000 0.000 0.335 10 Y C -0.579 175.210 175.900 -0.185 0.000 1.155 10 Y CA -2.302 55.705 58.100 -0.156 0.000 1.046 10 Y CB 0.356 38.737 38.460 -0.132 0.000 1.303 10 Y HN -0.183 nan 8.280 nan 0.000 0.460 11 A N 1.623 124.492 122.820 0.081 0.000 2.448 11 A HA 0.314 4.634 4.320 0.000 0.000 0.239 11 A C 0.837 178.436 177.584 0.025 0.000 1.080 11 A CA -0.333 51.705 52.037 0.002 0.000 0.779 11 A CB -0.053 18.946 19.000 -0.002 0.000 1.026 11 A HN 0.999 nan 8.150 nan 0.000 0.499 12 L N 0.559 121.757 121.223 -0.041 0.000 2.265 12 L HA -0.135 4.205 4.340 0.000 0.000 0.215 12 L C 1.696 178.575 176.870 0.014 0.000 1.117 12 L CA 1.320 56.138 54.840 -0.037 0.000 0.782 12 L CB -0.425 41.603 42.059 -0.052 0.000 0.914 12 L HN 0.933 nan 8.230 nan 0.000 0.441 13 N N -0.106 118.600 118.700 0.009 0.000 2.251 13 N HA 0.053 4.793 4.740 0.000 0.000 0.217 13 N C 1.128 176.635 175.510 -0.006 0.000 1.124 13 N CA 0.616 53.671 53.050 0.009 0.000 0.843 13 N CB 0.293 38.780 38.487 0.001 0.000 1.024 13 N HN 0.097 nan 8.380 nan 0.000 0.501 14 A N 0.272 123.085 122.820 -0.012 0.000 2.119 14 A HA 0.189 4.509 4.320 0.000 0.000 0.216 14 A C 1.795 179.312 177.584 -0.110 0.000 1.152 14 A CA 0.389 52.388 52.037 -0.064 0.000 0.708 14 A CB -0.230 18.724 19.000 -0.077 0.000 0.805 14 A HN 0.317 nan 8.150 nan 0.000 0.460 15 L N 0.374 121.551 121.223 -0.077 0.000 2.693 15 L HA 0.119 4.459 4.340 0.000 0.000 0.235 15 L C 0.976 177.872 176.870 0.044 0.000 1.127 15 L CA 0.133 54.956 54.840 -0.027 0.000 0.914 15 L CB -0.118 41.934 42.059 -0.011 0.000 1.193 15 L HN 0.403 nan 8.230 nan 0.000 0.502 16 S N 0.586 116.282 115.700 -0.007 0.000 2.585 16 S HA 0.223 4.694 4.470 0.000 0.000 0.273 16 S C -1.209 173.266 174.600 -0.208 0.000 1.339 16 S CA -0.892 57.276 58.200 -0.053 0.000 1.028 16 S CB 0.652 63.835 63.200 -0.027 0.000 0.906 16 S HN 0.041 nan 8.310 nan 0.000 0.528 17 P HA 0.053 nan 4.420 nan 0.000 0.249 17 P C 0.754 178.016 177.300 -0.062 0.000 1.229 17 P CA 0.445 63.442 63.100 -0.173 0.000 0.788 17 P CB -0.091 31.519 31.700 -0.150 0.000 1.072 18 H N 0.824 119.982 119.070 0.146 0.000 2.293 18 H HA 0.065 4.621 4.556 0.000 0.000 0.300 18 H C 1.105 176.638 175.328 0.343 0.000 1.082 18 H CA 0.926 57.108 56.048 0.225 0.000 1.308 18 H CB -0.317 29.517 29.762 0.121 0.000 1.375 18 H HN 0.221 nan 8.280 nan 0.000 0.495 19 I N 1.600 122.397 120.570 0.380 0.000 2.436 19 I HA 0.094 4.264 4.170 0.000 0.000 0.289 19 I C 0.274 176.529 176.117 0.231 0.000 1.010 19 I CA -0.706 60.824 61.300 0.383 0.000 1.098 19 I CB 1.955 40.237 38.000 0.470 0.000 1.266 19 I HN 0.082 nan 8.210 nan 0.000 0.434 20 S N 3.950 119.761 115.700 0.185 0.000 2.593 20 S HA 0.098 4.568 4.470 0.000 0.000 0.269 20 S C 1.058 175.742 174.600 0.141 0.000 1.334 20 S CA -0.241 58.029 58.200 0.115 0.000 1.015 20 S CB 1.413 64.654 63.200 0.069 0.000 0.912 20 S HN 0.808 nan 8.310 nan 0.000 0.541 21 E N 0.771 121.026 120.200 0.093 0.000 2.070 21 E HA -0.276 4.074 4.350 0.000 0.000 0.197 21 E C 1.900 178.570 176.600 0.117 0.000 1.004 21 E CA 1.695 58.144 56.400 0.082 0.000 0.805 21 E CB -0.256 29.470 29.700 0.044 0.000 0.744 21 E HN 0.916 nan 8.360 nan 0.000 0.451 22 E N -0.582 119.702 120.200 0.140 0.000 2.085 22 E HA -0.180 4.170 4.350 0.000 0.000 0.194 22 E C 1.921 178.730 176.600 0.347 0.000 0.994 22 E CA 1.720 58.254 56.400 0.223 0.000 0.801 22 E CB 0.005 29.843 29.700 0.230 0.000 0.743 22 E HN 0.196 nan 8.360 nan 0.000 0.453 23 T N 1.082 115.819 114.554 0.305 0.000 2.674 23 T HA -0.158 4.192 4.350 0.000 0.000 0.265 23 T C 1.756 176.736 174.700 0.466 0.000 1.039 23 T CA 1.158 63.489 62.100 0.386 0.000 1.150 23 T CB -0.224 68.859 68.868 0.359 0.000 0.864 23 T HN 0.071 nan 8.240 nan 0.000 0.427 24 L N 1.633 123.073 121.223 0.363 0.000 2.079 24 L HA -0.120 4.220 4.340 0.000 0.000 0.210 24 L C 2.817 179.817 176.870 0.217 0.000 1.081 24 L CA 1.854 56.859 54.840 0.275 0.000 0.752 24 L CB -0.896 41.216 42.059 0.088 0.000 0.896 24 L HN 0.389 nan 8.230 nan 0.000 0.433 25 S N -1.478 114.315 115.700 0.154 0.000 2.368 25 S HA -0.168 4.302 4.470 0.000 0.000 0.224 25 S C 2.056 176.659 174.600 0.004 0.000 1.029 25 S CA 0.983 59.199 58.200 0.026 0.000 0.988 25 S CB -0.911 62.226 63.200 -0.106 0.000 0.838 25 S HN 0.280 nan 8.310 nan 0.000 0.462 26 F N 1.406 121.455 119.950 0.165 0.000 2.128 26 F HA 0.110 4.637 4.527 0.000 0.000 0.295 26 F C 2.692 178.667 175.800 0.291 0.000 1.100 26 F CA 1.570 59.658 58.000 0.147 0.000 1.260 26 F CB -0.845 38.235 39.000 0.134 0.000 1.009 26 F HN 0.335 nan 8.300 nan 0.000 0.476 27 H N -2.319 117.060 119.070 0.516 0.000 2.353 27 H HA -0.244 4.312 4.556 0.000 0.000 0.300 27 H C 2.124 177.799 175.328 0.578 0.000 1.090 27 H CA 1.663 58.055 56.048 0.573 0.000 1.327 27 H CB -0.039 30.178 29.762 0.758 0.000 1.383 27 H HN 0.299 nan 8.280 nan 0.000 0.508 28 Y N 0.807 121.348 120.300 0.403 0.000 2.230 28 Y HA -0.043 4.507 4.550 0.000 0.000 0.294 28 Y C 2.031 177.973 175.900 0.069 0.000 1.120 28 Y CA 1.036 59.242 58.100 0.176 0.000 1.129 28 Y CB -0.124 38.177 38.460 -0.265 0.000 1.040 28 Y HN 0.156 nan 8.280 nan 0.000 0.519 29 N N -0.027 118.661 118.700 -0.021 0.000 2.457 29 N HA -0.073 4.667 4.740 0.000 0.000 0.180 29 N C 1.269 176.667 175.510 -0.186 0.000 1.050 29 N CA 0.863 53.801 53.050 -0.186 0.000 0.906 29 N CB 0.108 38.519 38.487 -0.127 0.000 0.968 29 N HN 0.372 nan 8.380 nan 0.000 0.445 30 K N -0.296 120.030 120.400 -0.123 0.000 2.309 30 K HA 0.164 4.484 4.320 0.000 0.000 0.210 30 K C 1.709 178.134 176.600 -0.291 0.000 1.114 30 K CA 0.362 56.526 56.287 -0.206 0.000 0.912 30 K CB -0.492 31.895 32.500 -0.189 0.000 1.198 30 K HN 0.206 nan 8.250 nan 0.000 0.471 31 H N 0.466 119.444 119.070 -0.153 0.000 2.276 31 H HA -0.071 4.485 4.556 0.000 0.000 0.301 31 H C 2.209 177.307 175.328 -0.383 0.000 1.073 31 H CA 1.664 57.480 56.048 -0.386 0.000 1.311 31 H CB -0.266 29.222 29.762 -0.456 0.000 1.379 31 H HN 0.406 nan 8.280 nan 0.000 0.494 32 H N 0.375 119.395 119.070 -0.085 0.000 2.321 32 H HA -0.066 4.490 4.556 0.000 0.000 0.300 32 H C 2.308 177.582 175.328 -0.089 0.000 1.087 32 H CA 0.868 56.904 56.048 -0.020 0.000 1.319 32 H CB 0.247 30.118 29.762 0.182 0.000 1.379 32 H HN 0.330 nan 8.280 nan 0.000 0.501 33 A N 0.442 123.157 122.820 -0.175 0.000 1.917 33 A HA -0.174 4.146 4.320 0.000 0.000 0.219 33 A C 2.612 180.104 177.584 -0.154 0.000 1.182 33 A CA 1.671 53.561 52.037 -0.246 0.000 0.633 33 A CB -1.377 17.444 19.000 -0.299 0.000 0.819 33 A HN 0.627 nan 8.150 nan 0.000 0.448 34 G N -1.927 106.751 108.800 -0.203 0.000 2.422 34 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 34 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 34 G C 1.409 176.219 174.900 -0.150 0.000 1.146 34 G CA 1.176 46.141 45.100 -0.225 0.000 0.769 34 G HN 0.542 nan 8.290 nan 0.000 0.547 35 Y N 0.570 120.866 120.300 -0.008 0.000 2.242 35 Y HA -0.034 4.516 4.550 0.000 0.000 0.291 35 Y C 2.987 178.904 175.900 0.028 0.000 1.137 35 Y CA 0.450 58.564 58.100 0.025 0.000 1.181 35 Y CB -0.698 37.795 38.460 0.055 0.000 0.989 35 Y HN 0.045 nan 8.280 nan 0.000 0.527 36 V N 0.459 120.467 119.914 0.156 0.000 2.295 36 V HA -0.298 3.822 4.120 0.000 0.000 0.246 36 V C 1.971 178.085 176.094 0.034 0.000 1.049 36 V CA 2.058 64.401 62.300 0.072 0.000 1.024 36 V CB -0.616 31.202 31.823 -0.008 0.000 0.648 36 V HN 0.414 nan 8.190 nan 0.000 0.447 37 N N 0.749 119.446 118.700 -0.004 0.000 2.120 37 N HA -0.148 4.592 4.740 0.000 0.000 0.188 37 N C 1.980 177.495 175.510 0.008 0.000 1.024 37 N CA 2.097 55.137 53.050 -0.016 0.000 0.852 37 N CB -0.498 37.959 38.487 -0.049 0.000 1.003 37 N HN 0.626 nan 8.380 nan 0.000 0.424 38 K N 1.239 121.654 120.400 0.025 0.000 2.057 38 K HA 0.045 4.365 4.320 0.000 0.000 0.206 38 K C 2.069 178.707 176.600 0.064 0.000 1.050 38 K CA 0.986 57.300 56.287 0.045 0.000 0.935 38 K CB -1.118 31.421 32.500 0.065 0.000 0.715 38 K HN 0.104 nan 8.250 nan 0.000 0.439 39 L N 2.104 123.377 121.223 0.083 0.000 1.989 39 L HA -0.203 4.137 4.340 0.000 0.000 0.211 39 L C 1.828 178.730 176.870 0.053 0.000 1.071 39 L CA 2.191 57.075 54.840 0.075 0.000 0.749 39 L CB -0.693 41.415 42.059 0.081 0.000 0.890 39 L HN 0.452 nan 8.230 nan 0.000 0.431 40 N N 0.093 118.818 118.700 0.042 0.000 2.149 40 N HA -0.132 4.608 4.740 0.000 0.000 0.188 40 N C 1.762 177.288 175.510 0.025 0.000 1.019 40 N CA 1.412 54.479 53.050 0.030 0.000 0.857 40 N CB -0.740 37.758 38.487 0.018 0.000 0.997 40 N HN 0.588 nan 8.380 nan 0.000 0.426 41 G N 1.108 109.922 108.800 0.024 0.000 2.402 41 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 41 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 41 G C 1.693 176.610 174.900 0.028 0.000 1.162 41 G CA 0.299 45.411 45.100 0.021 0.000 0.777 41 G HN 0.236 nan 8.290 nan 0.000 0.539 42 L N 0.776 122.022 121.223 0.038 0.000 2.093 42 L HA 0.024 4.364 4.340 0.000 0.000 0.208 42 L C 2.748 179.642 176.870 0.040 0.000 1.085 42 L CA 1.032 55.898 54.840 0.043 0.000 0.755 42 L CB -0.361 41.732 42.059 0.057 0.000 0.904 42 L HN 0.429 nan 8.230 nan 0.000 0.435 43 I N -3.241 117.353 120.570 0.039 0.000 3.419 43 I HA 0.011 4.181 4.170 0.000 0.000 0.286 43 I C 1.236 177.370 176.117 0.029 0.000 1.268 43 I CA -0.056 61.266 61.300 0.037 0.000 1.414 43 I CB -0.217 37.807 38.000 0.039 0.000 1.074 43 I HN 0.003 nan 8.210 nan 0.000 0.457 44 K N 2.951 123.366 120.400 0.025 0.000 2.511 44 K HA -0.123 4.197 4.320 0.000 0.000 0.280 44 K C -0.140 176.471 176.600 0.019 0.000 1.008 44 K CA 0.818 57.117 56.287 0.020 0.000 1.050 44 K CB 0.154 32.663 32.500 0.016 0.000 0.889 44 K HN 0.326 nan 8.250 nan 0.000 0.484 45 D N 1.405 121.815 120.400 0.017 0.000 2.837 45 D HA -0.162 4.478 4.640 0.000 0.000 0.230 45 D C -0.170 176.140 176.300 0.017 0.000 1.152 45 D CA 1.694 55.703 54.000 0.016 0.000 0.736 45 D CB -1.286 39.522 40.800 0.014 0.000 1.084 45 D HN 0.790 nan 8.370 nan 0.000 0.429 46 T N -4.897 109.669 114.554 0.020 0.000 2.907 46 T HA 0.615 4.965 4.350 0.000 0.000 0.290 46 T C -2.267 172.445 174.700 0.021 0.000 1.066 46 T CA -1.471 60.642 62.100 0.022 0.000 1.012 46 T CB 2.692 71.576 68.868 0.027 0.000 1.184 46 T HN -0.380 nan 8.240 nan 0.000 0.522 47 P HA 0.197 nan 4.420 nan 0.000 0.231 47 P C 0.866 178.179 177.300 0.023 0.000 1.158 47 P CA 0.563 63.675 63.100 0.020 0.000 0.763 47 P CB -0.073 31.638 31.700 0.018 0.000 0.805 48 L N -2.174 119.065 121.223 0.027 0.000 2.640 48 L HA 0.245 4.585 4.340 0.000 0.000 0.230 48 L C 2.156 179.044 176.870 0.031 0.000 1.123 48 L CA 0.060 54.918 54.840 0.031 0.000 0.900 48 L CB -0.541 41.541 42.059 0.039 0.000 1.146 48 L HN -0.085 nan 8.230 nan 0.000 0.484 49 A N 0.999 123.835 122.820 0.027 0.000 1.917 49 A HA -0.203 4.117 4.320 0.000 0.000 0.219 49 A C 1.677 179.276 177.584 0.025 0.000 1.182 49 A CA 1.841 53.892 52.037 0.025 0.000 0.633 49 A CB -0.328 18.684 19.000 0.020 0.000 0.819 49 A HN 0.477 nan 8.150 nan 0.000 0.448 50 N N -0.162 118.552 118.700 0.023 0.000 2.251 50 N HA 0.083 4.824 4.740 0.000 0.000 0.217 50 N C -0.503 175.023 175.510 0.026 0.000 1.124 50 N CA 0.117 53.181 53.050 0.023 0.000 0.843 50 N CB 0.439 38.937 38.487 0.019 0.000 1.024 50 N HN 0.318 nan 8.380 nan 0.000 0.501 51 K N 1.293 121.711 120.400 0.030 0.000 2.144 51 K HA 0.203 4.523 4.320 0.000 0.000 0.270 51 K C 0.844 177.468 176.600 0.040 0.000 1.005 51 K CA -0.202 56.106 56.287 0.034 0.000 0.932 51 K CB 1.282 33.803 32.500 0.036 0.000 1.021 51 K HN 0.111 nan 8.250 nan 0.000 0.462 52 S N 1.127 116.853 115.700 0.043 0.000 2.614 52 S HA 0.063 4.533 4.470 0.000 0.000 0.265 52 S C 1.339 175.976 174.600 0.062 0.000 1.303 52 S CA -0.662 57.569 58.200 0.053 0.000 1.000 52 S CB 0.604 63.836 63.200 0.054 0.000 0.935 52 S HN 0.532 nan 8.310 nan 0.000 0.551 53 L N 1.928 123.199 121.223 0.078 0.000 1.990 53 L HA -0.084 4.256 4.340 0.000 0.000 0.213 53 L C 2.548 179.466 176.870 0.080 0.000 1.072 53 L CA 2.532 57.428 54.840 0.092 0.000 0.755 53 L CB -1.807 40.334 42.059 0.136 0.000 0.889 53 L HN 0.988 nan 8.230 nan 0.000 0.432 54 T N -0.319 114.286 114.554 0.085 0.000 2.624 54 T HA -0.245 4.105 4.350 0.000 0.000 0.268 54 T C 1.542 176.261 174.700 0.031 0.000 1.041 54 T CA 1.801 63.931 62.100 0.051 0.000 1.159 54 T CB -0.525 68.379 68.868 0.060 0.000 0.863 54 T HN 0.425 nan 8.240 nan 0.000 0.434 55 D N 0.707 121.130 120.400 0.038 0.000 2.104 55 D HA -0.036 4.604 4.640 0.000 0.000 0.194 55 D C 2.098 178.421 176.300 0.039 0.000 0.994 55 D CA 0.849 54.868 54.000 0.032 0.000 0.830 55 D CB -0.439 40.380 40.800 0.032 0.000 0.959 55 D HN 0.376 nan 8.370 nan 0.000 0.452 56 I N 0.389 120.989 120.570 0.051 0.000 2.286 56 I HA -0.225 3.945 4.170 0.000 0.000 0.248 56 I C 2.346 178.521 176.117 0.097 0.000 1.115 56 I CA 0.552 61.893 61.300 0.067 0.000 1.392 56 I CB -0.116 37.923 38.000 0.066 0.000 1.065 56 I HN -0.014 nan 8.210 nan 0.000 0.418 57 L N 1.025 122.295 121.223 0.079 0.000 2.083 57 L HA -0.248 4.092 4.340 0.000 0.000 0.209 57 L C 3.031 179.975 176.870 0.123 0.000 1.083 57 L CA 1.834 56.746 54.840 0.120 0.000 0.752 57 L CB -0.825 41.227 42.059 -0.010 0.000 0.899 57 L HN 0.250 nan 8.230 nan 0.000 0.433 58 K N 0.082 120.506 120.400 0.040 0.000 2.243 58 K HA -0.076 4.244 4.320 0.000 0.000 0.201 58 K C 1.789 178.389 176.600 -0.000 0.000 1.051 58 K CA 1.240 57.527 56.287 -0.000 0.000 0.970 58 K CB -0.371 32.118 32.500 -0.018 0.000 0.755 58 K HN 0.509 nan 8.250 nan 0.000 0.465 59 E N 0.639 120.855 120.200 0.027 0.000 2.162 59 E HA 0.027 4.377 4.350 0.000 0.000 0.193 59 E C 1.198 177.814 176.600 0.025 0.000 0.953 59 E CA 0.504 56.914 56.400 0.017 0.000 0.849 59 E CB 0.344 30.058 29.700 0.024 0.000 0.810 59 E HN 0.552 nan 8.360 nan 0.000 0.470 60 S N 0.787 116.534 115.700 0.078 0.000 2.624 60 S HA 0.301 4.771 4.470 0.000 0.000 0.263 60 S C 0.337 174.987 174.600 0.083 0.000 1.287 60 S CA -0.371 57.890 58.200 0.102 0.000 0.990 60 S CB 1.270 64.565 63.200 0.158 0.000 0.950 60 S HN 0.178 nan 8.310 nan 0.000 0.561 61 T N -3.073 111.538 114.554 0.094 0.000 2.804 61 T HA 0.785 5.135 4.350 0.000 0.000 0.290 61 T C 0.803 175.591 174.700 0.147 0.000 1.099 61 T CA -0.230 61.911 62.100 0.067 0.000 1.011 61 T CB 0.654 69.525 68.868 0.005 0.000 1.291 61 T HN 2.067 nan 8.240 nan 0.000 0.523 62 G N 0.813 109.693 108.800 0.135 0.000 2.582 62 G HA2 0.007 3.967 3.960 0.000 0.000 0.288 62 G HA3 0.007 3.967 3.960 0.000 0.000 0.288 62 G C 1.247 176.260 174.900 0.189 0.000 1.247 62 G CA 1.082 46.269 45.100 0.144 0.000 0.972 62 G HN 1.848 nan 8.290 nan 0.000 0.557 63 A N -0.766 122.142 122.820 0.147 0.000 1.940 63 A HA 0.062 4.382 4.320 0.000 0.000 0.219 63 A C 2.625 180.292 177.584 0.137 0.000 1.176 63 A CA 2.395 54.518 52.037 0.144 0.000 0.631 63 A CB -0.404 18.667 19.000 0.118 0.000 0.814 63 A HN 0.868 nan 8.150 nan 0.000 0.446 64 I N -2.005 118.645 120.570 0.133 0.000 2.179 64 I HA -0.239 3.931 4.170 0.000 0.000 0.242 64 I C 2.357 178.549 176.117 0.124 0.000 1.088 64 I CA 1.739 63.110 61.300 0.118 0.000 1.357 64 I CB -0.358 37.708 38.000 0.109 0.000 1.051 64 I HN 0.475 nan 8.210 nan 0.000 0.409 65 F N 2.294 122.272 119.950 0.047 0.000 2.102 65 F HA -0.228 4.299 4.527 0.000 0.000 0.298 65 F C 2.329 178.155 175.800 0.043 0.000 1.105 65 F CA 1.666 59.686 58.000 0.033 0.000 1.239 65 F CB -0.475 38.537 39.000 0.020 0.000 0.991 65 F HN 0.060 nan 8.300 nan 0.000 0.474 66 N N 1.028 119.748 118.700 0.033 0.000 2.061 66 N HA -0.231 4.509 4.740 0.000 0.000 0.193 66 N C 1.585 177.005 175.510 -0.150 0.000 1.030 66 N CA 1.670 54.700 53.050 -0.034 0.000 0.856 66 N CB -0.858 37.721 38.487 0.154 0.000 1.023 66 N HN 0.454 nan 8.380 nan 0.000 0.424 67 N N 0.723 119.401 118.700 -0.036 0.000 2.142 67 N HA -0.035 4.705 4.740 0.000 0.000 0.186 67 N C 1.648 177.112 175.510 -0.077 0.000 1.023 67 N CA 1.054 54.108 53.050 0.007 0.000 0.852 67 N CB -0.094 38.482 38.487 0.149 0.000 0.998 67 N HN 0.223 nan 8.380 nan 0.000 0.424 68 A N 1.392 124.143 122.820 -0.115 0.000 1.873 68 A HA 0.039 4.359 4.320 0.000 0.000 0.215 68 A C 2.412 179.890 177.584 -0.177 0.000 1.186 68 A CA 1.747 53.724 52.037 -0.099 0.000 0.616 68 A CB -0.736 18.212 19.000 -0.086 0.000 0.823 68 A HN 0.312 nan 8.150 nan 0.000 0.442 69 A N -1.186 121.348 122.820 -0.476 0.000 1.902 69 A HA -0.188 4.132 4.320 0.000 0.000 0.217 69 A C 2.116 179.562 177.584 -0.231 0.000 1.181 69 A CA 1.658 53.405 52.037 -0.483 0.000 0.623 69 A CB -0.473 17.968 19.000 -0.932 0.000 0.818 69 A HN 0.496 nan 8.150 nan 0.000 0.443 70 Q N -0.357 119.255 119.800 -0.313 0.000 2.167 70 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 70 Q C 2.111 178.077 176.000 -0.057 0.000 0.970 70 Q CA 1.168 56.766 55.803 -0.342 0.000 0.855 70 Q CB -0.386 27.625 28.738 -1.213 0.000 0.911 70 Q HN 0.801 nan 8.270 nan 0.000 0.438 71 I N -0.983 119.606 120.570 0.032 0.000 2.179 71 I HA -0.272 3.898 4.170 0.000 0.000 0.242 71 I C 2.209 178.501 176.117 0.292 0.000 1.088 71 I CA 1.352 62.831 61.300 0.298 0.000 1.357 71 I CB -0.406 37.763 38.000 0.282 0.000 1.051 71 I HN 0.258 nan 8.210 nan 0.000 0.409 72 W N 2.419 123.741 121.300 0.036 0.000 2.355 72 W HA -0.200 4.460 4.660 0.000 0.000 0.309 72 W C 2.476 178.992 176.519 -0.006 0.000 1.206 72 W CA 1.608 58.977 57.345 0.039 0.000 1.284 72 W CB -0.221 29.213 29.460 -0.044 0.000 1.145 72 W HN 0.076 nan 8.180 nan 0.000 0.502 73 N N -0.523 118.233 118.700 0.094 0.000 2.069 73 N HA -0.224 4.516 4.740 0.000 0.000 0.191 73 N C 1.311 176.514 175.510 -0.511 0.000 1.031 73 N CA 2.190 55.020 53.050 -0.367 0.000 0.852 73 N CB -1.128 36.691 38.487 -1.112 0.000 1.018 73 N HN 0.347 nan 8.380 nan 0.000 0.423 74 H N 0.097 118.947 119.070 -0.366 0.000 2.357 74 H HA 0.128 4.684 4.556 0.000 0.000 0.301 74 H C 2.175 177.253 175.328 -0.416 0.000 1.082 74 H CA 1.490 57.243 56.048 -0.490 0.000 1.342 74 H CB -0.129 29.096 29.762 -0.896 0.000 1.389 74 H HN 0.110 nan 8.280 nan 0.000 0.511 75 S N -0.022 115.707 115.700 0.048 0.000 2.383 75 S HA -0.182 4.288 4.470 0.000 0.000 0.229 75 S C 1.816 176.391 174.600 -0.042 0.000 1.030 75 S CA 1.178 59.517 58.200 0.231 0.000 1.002 75 S CB -0.375 62.937 63.200 0.187 0.000 0.829 75 S HN 0.320 nan 8.310 nan 0.000 0.467 76 F N 0.692 120.419 119.950 -0.372 0.000 2.186 76 F HA -0.042 4.485 4.527 0.000 0.000 0.299 76 F C 2.075 177.814 175.800 -0.102 0.000 1.090 76 F CA 0.866 58.690 58.000 -0.293 0.000 1.307 76 F CB -0.402 38.312 39.000 -0.477 0.000 1.019 76 F HN 0.243 nan 8.300 nan 0.000 0.489 77 Y N -0.783 119.389 120.300 -0.214 0.000 2.200 77 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 77 Y C 1.873 177.626 175.900 -0.245 0.000 1.137 77 Y CA 1.685 59.630 58.100 -0.259 0.000 1.163 77 Y CB -1.024 37.205 38.460 -0.384 0.000 0.988 77 Y HN 0.129 nan 8.280 nan 0.000 0.518 78 W N 0.703 121.943 121.300 -0.100 0.000 2.358 78 W HA -0.166 4.494 4.660 0.000 0.000 0.303 78 W C 1.937 178.295 176.519 -0.269 0.000 1.208 78 W CA 0.734 57.973 57.345 -0.177 0.000 1.274 78 W CB -0.314 29.064 29.460 -0.136 0.000 1.138 78 W HN 0.023 nan 8.180 nan 0.000 0.515 79 D N -0.278 119.929 120.400 -0.323 0.000 2.264 79 D HA -0.101 4.539 4.640 0.000 0.000 0.208 79 D C 1.893 177.616 176.300 -0.962 0.000 0.966 79 D CA 1.109 54.576 54.000 -0.889 0.000 0.864 79 D CB -0.459 39.334 40.800 -1.680 0.000 0.933 79 D HN 0.002 nan 8.370 nan 0.000 0.499 80 S N -0.417 114.983 115.700 -0.501 0.000 2.561 80 S HA 0.108 4.578 4.470 0.000 0.000 0.225 80 S C 0.927 175.403 174.600 -0.207 0.000 0.977 80 S CA 0.340 58.458 58.200 -0.137 0.000 0.926 80 S CB 0.281 63.528 63.200 0.078 0.000 0.769 80 S HN 0.206 nan 8.310 nan 0.000 0.533 81 M N -0.554 118.910 119.600 -0.227 0.000 2.727 81 M HA 0.647 5.127 4.480 0.000 0.000 0.300 81 M C -0.064 176.096 176.300 -0.234 0.000 1.246 81 M CA -0.643 54.485 55.300 -0.287 0.000 0.835 81 M CB 2.509 34.950 32.600 -0.265 0.000 1.755 81 M HN 0.138 nan 8.290 nan 0.000 0.473 82 G N 0.638 109.203 108.800 -0.390 0.000 2.368 82 G HA2 0.527 4.487 3.960 0.000 0.000 0.293 82 G HA3 0.527 4.487 3.960 0.000 0.000 0.293 82 G C -3.469 171.195 174.900 -0.394 0.000 1.467 82 G CA -0.729 44.092 45.100 -0.466 0.000 0.804 82 G HN 0.351 nan 8.290 nan 0.000 0.535 83 P HA 0.234 nan 4.420 nan 0.000 0.274 83 P C 0.033 177.272 177.300 -0.102 0.000 1.246 83 P CA -0.046 62.944 63.100 -0.185 0.000 0.795 83 P CB 0.402 32.015 31.700 -0.145 0.000 1.006 84 N N -2.605 116.062 118.700 -0.056 0.000 2.721 84 N HA -0.175 4.565 4.740 0.000 0.000 0.249 84 N C -0.004 175.494 175.510 -0.020 0.000 1.072 84 N CA 0.598 53.633 53.050 -0.025 0.000 0.710 84 N CB -2.067 36.410 38.487 -0.017 0.000 0.993 84 N HN 0.395 nan 8.380 nan 0.000 0.547 85 C N -1.487 117.783 119.300 -0.051 0.000 3.798 85 C HA 0.937 5.397 4.460 0.000 0.000 0.303 85 C C 1.667 176.636 174.990 -0.036 0.000 3.510 85 C CA 0.305 59.295 59.018 -0.047 0.000 1.778 85 C CB 0.549 28.194 27.740 -0.158 0.000 3.915 85 C HN 0.862 nan 8.230 nan 0.000 0.510 86 G N -0.419 108.318 108.800 -0.104 0.000 2.642 86 G HA2 0.385 4.345 3.960 0.000 0.000 0.231 86 G HA3 0.385 4.345 3.960 0.000 0.000 0.231 86 G C 0.396 175.436 174.900 0.233 0.000 1.338 86 G CA 0.072 45.153 45.100 -0.033 0.000 0.883 86 G HN 2.711 nan 8.290 nan 0.000 0.570 87 G N -1.468 107.479 108.800 0.245 0.000 2.645 87 G HA2 0.171 4.131 3.960 0.000 0.000 0.246 87 G HA3 0.171 4.131 3.960 0.000 0.000 0.246 87 G C 0.034 175.082 174.900 0.246 0.000 1.322 87 G CA 0.719 45.960 45.100 0.236 0.000 0.898 87 G HN 1.610 nan 8.290 nan 0.000 0.573 88 E N 2.042 122.220 120.200 -0.037 0.000 2.392 88 E HA 0.281 4.631 4.350 0.000 0.000 0.264 88 E C -1.517 174.613 176.600 -0.783 0.000 1.024 88 E CA -0.848 55.252 56.400 -0.500 0.000 0.903 88 E CB 0.497 30.016 29.700 -0.302 0.000 0.963 88 E HN 0.451 nan 8.360 nan 0.000 0.432 89 P HA 0.047 nan 4.420 nan 0.000 0.273 89 P C -0.273 176.529 177.300 -0.830 0.000 1.250 89 P CA 0.279 62.159 63.100 -2.033 0.000 0.793 89 P CB 0.691 31.129 31.700 -2.104 0.000 1.011 90 H N -3.173 115.550 119.070 -0.579 0.000 2.990 90 H HA 0.531 5.087 4.556 0.000 0.000 0.336 90 H C 0.282 175.507 175.328 -0.172 0.000 1.306 90 H CA -0.365 55.514 56.048 -0.282 0.000 1.118 90 H CB 0.900 30.561 29.762 -0.167 0.000 1.856 90 H HN 0.839 nan 8.280 nan 0.000 0.538 91 G N 0.837 109.639 108.800 0.004 0.000 2.593 91 G HA2 -0.291 3.669 3.960 0.000 0.000 0.237 91 G HA3 -0.291 3.669 3.960 0.000 0.000 0.237 91 G C 0.657 175.513 174.900 -0.074 0.000 1.312 91 G CA 0.468 45.562 45.100 -0.010 0.000 0.896 91 G HN 0.641 nan 8.290 nan 0.000 0.574 92 E N -0.731 119.437 120.200 -0.053 0.000 2.110 92 E HA -0.116 4.234 4.350 0.000 0.000 0.193 92 E C 2.609 179.164 176.600 -0.076 0.000 0.988 92 E CA 1.451 57.822 56.400 -0.048 0.000 0.804 92 E CB -0.091 29.594 29.700 -0.024 0.000 0.745 92 E HN 0.483 nan 8.360 nan 0.000 0.458 93 I N 1.726 122.232 120.570 -0.106 0.000 2.286 93 I HA -0.241 3.929 4.170 0.000 0.000 0.248 93 I C 2.326 178.319 176.117 -0.207 0.000 1.115 93 I CA 1.351 62.581 61.300 -0.117 0.000 1.392 93 I CB -0.170 37.798 38.000 -0.053 0.000 1.065 93 I HN -0.044 nan 8.210 nan 0.000 0.418 94 K N 0.587 120.815 120.400 -0.286 0.000 2.009 94 K HA -0.239 4.081 4.320 0.000 0.000 0.210 94 K C 1.966 178.483 176.600 -0.139 0.000 1.049 94 K CA 2.041 58.158 56.287 -0.284 0.000 0.929 94 K CB -0.267 32.065 32.500 -0.280 0.000 0.714 94 K HN 0.429 nan 8.250 nan 0.000 0.440 95 E N 0.424 120.567 120.200 -0.096 0.000 2.049 95 E HA -0.268 4.082 4.350 0.000 0.000 0.198 95 E C 2.137 178.717 176.600 -0.033 0.000 1.007 95 E CA 1.516 57.885 56.400 -0.051 0.000 0.809 95 E CB -0.113 29.564 29.700 -0.039 0.000 0.749 95 E HN 0.161 nan 8.360 nan 0.000 0.450 96 K N 1.175 121.552 120.400 -0.039 0.000 2.057 96 K HA -0.099 4.221 4.320 0.000 0.000 0.207 96 K C 1.922 178.529 176.600 0.012 0.000 1.049 96 K CA 1.044 57.319 56.287 -0.020 0.000 0.931 96 K CB -0.241 32.246 32.500 -0.021 0.000 0.714 96 K HN 0.091 nan 8.250 nan 0.000 0.440 97 I N 0.480 121.059 120.570 0.015 0.000 2.252 97 I HA -0.313 3.857 4.170 0.000 0.000 0.245 97 I C 2.362 178.596 176.117 0.194 0.000 1.102 97 I CA 1.267 62.643 61.300 0.127 0.000 1.385 97 I CB -0.300 37.695 38.000 -0.008 0.000 1.064 97 I HN 0.305 nan 8.210 nan 0.000 0.414 98 Q N 0.287 120.143 119.800 0.094 0.000 2.077 98 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 98 Q C 2.129 178.174 176.000 0.074 0.000 0.989 98 Q CA 2.063 57.919 55.803 0.090 0.000 0.853 98 Q CB -0.138 28.621 28.738 0.034 0.000 0.907 98 Q HN 0.344 nan 8.270 nan 0.000 0.418 99 E N 0.723 120.943 120.200 0.035 0.000 2.072 99 E HA -0.155 4.195 4.350 0.000 0.000 0.190 99 E C 1.070 177.652 176.600 -0.030 0.000 0.982 99 E CA 1.402 57.803 56.400 0.002 0.000 0.803 99 E CB 0.044 29.734 29.700 -0.016 0.000 0.755 99 E HN 0.242 nan 8.360 nan 0.000 0.453 100 D N -1.463 118.897 120.400 -0.067 0.000 2.333 100 D HA 0.008 4.648 4.640 0.000 0.000 0.208 100 D C 0.467 176.471 176.300 -0.494 0.000 0.984 100 D CA 0.537 54.370 54.000 -0.278 0.000 0.873 100 D CB 0.153 40.740 40.800 -0.356 0.000 0.935 100 D HN 0.242 nan 8.370 nan 0.000 0.521 101 F N -1.265 118.720 119.950 0.058 0.000 2.746 101 F HA 0.321 4.848 4.527 0.000 0.000 0.320 101 F C 1.902 177.750 175.800 0.080 0.000 1.097 101 F CA 0.152 58.212 58.000 0.101 0.000 1.195 101 F CB 1.091 40.200 39.000 0.183 0.000 1.056 101 F HN 0.006 nan 8.300 nan 0.000 0.562 102 G N 0.668 109.575 108.800 0.178 0.000 2.498 102 G HA2 -0.259 3.701 3.960 0.000 0.000 0.229 102 G HA3 -0.259 3.701 3.960 0.000 0.000 0.229 102 G C 0.365 175.340 174.900 0.126 0.000 1.156 102 G CA 0.342 45.515 45.100 0.121 0.000 0.680 102 G HN 0.839 nan 8.290 nan 0.000 0.512 103 S N -1.550 114.257 115.700 0.179 0.000 2.611 103 S HA 0.622 5.092 4.470 0.000 0.000 0.268 103 S C 0.309 175.044 174.600 0.225 0.000 1.156 103 S CA 0.382 58.678 58.200 0.160 0.000 0.817 103 S CB 0.910 64.171 63.200 0.103 0.000 1.122 103 S HN 1.315 nan 8.310 nan 0.000 0.466 104 F N 2.417 122.398 119.950 0.051 0.000 2.134 104 F HA 0.014 4.541 4.527 0.000 0.000 0.299 104 F C 1.862 177.687 175.800 0.040 0.000 1.097 104 F CA 2.124 60.160 58.000 0.060 0.000 1.264 104 F CB -0.853 38.131 39.000 -0.026 0.000 1.001 104 F HN 0.654 nan 8.300 nan 0.000 0.479 105 N N 0.992 119.571 118.700 -0.201 0.000 2.149 105 N HA -0.190 4.550 4.740 0.000 0.000 0.188 105 N C 1.418 176.763 175.510 -0.276 0.000 1.019 105 N CA 1.441 54.285 53.050 -0.344 0.000 0.857 105 N CB -0.698 37.696 38.487 -0.156 0.000 0.997 105 N HN 0.367 nan 8.380 nan 0.000 0.426 106 N N 0.639 119.281 118.700 -0.096 0.000 2.106 106 N HA -0.113 4.627 4.740 0.000 0.000 0.188 106 N C 1.607 177.079 175.510 -0.062 0.000 1.029 106 N CA 0.455 53.492 53.050 -0.021 0.000 0.848 106 N CB -0.822 37.731 38.487 0.109 0.000 1.007 106 N HN 0.233 nan 8.380 nan 0.000 0.423 107 F N 2.382 122.192 119.950 -0.233 0.000 2.095 107 F HA -0.170 4.357 4.527 0.000 0.000 0.298 107 F C 2.243 177.845 175.800 -0.330 0.000 1.104 107 F CA 1.613 59.299 58.000 -0.524 0.000 1.232 107 F CB -0.352 38.285 39.000 -0.604 0.000 0.987 107 F HN -0.044 nan 8.300 nan 0.000 0.475 108 K N -0.033 119.854 120.400 -0.856 0.000 2.057 108 K HA -0.192 4.128 4.320 0.000 0.000 0.207 108 K C 1.760 178.002 176.600 -0.598 0.000 1.049 108 K CA 1.966 57.575 56.287 -1.130 0.000 0.931 108 K CB -0.367 31.148 32.500 -1.641 0.000 0.714 108 K HN 0.231 nan 8.250 nan 0.000 0.440 109 D N 0.747 120.889 120.400 -0.430 0.000 2.117 109 D HA -0.138 4.502 4.640 0.000 0.000 0.198 109 D C 2.069 178.294 176.300 -0.125 0.000 0.982 109 D CA 1.133 54.995 54.000 -0.230 0.000 0.828 109 D CB -0.119 40.579 40.800 -0.171 0.000 0.967 109 D HN 0.365 nan 8.370 nan 0.000 0.464 110 Q N -0.670 119.064 119.800 -0.112 0.000 2.050 110 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 110 Q C 2.022 178.049 176.000 0.045 0.000 0.980 110 Q CA 0.819 56.621 55.803 -0.002 0.000 0.840 110 Q CB -0.193 28.590 28.738 0.075 0.000 0.898 110 Q HN 0.225 nan 8.270 nan 0.000 0.424 111 F N 1.111 120.915 119.950 -0.243 0.000 2.186 111 F HA -0.145 4.382 4.527 0.000 0.000 0.299 111 F C 2.248 178.027 175.800 -0.035 0.000 1.090 111 F CA 1.152 59.060 58.000 -0.154 0.000 1.307 111 F CB -0.266 38.528 39.000 -0.344 0.000 1.019 111 F HN -0.098 nan 8.300 nan 0.000 0.489 112 S N 0.550 116.271 115.700 0.034 0.000 2.368 112 S HA -0.197 4.273 4.470 0.000 0.000 0.225 112 S C 1.795 176.337 174.600 -0.098 0.000 1.030 112 S CA 1.330 59.517 58.200 -0.022 0.000 0.999 112 S CB -0.450 62.797 63.200 0.079 0.000 0.844 112 S HN 0.429 nan 8.310 nan 0.000 0.459 113 N N 1.295 119.962 118.700 -0.055 0.000 2.084 113 N HA -0.059 4.681 4.740 0.000 0.000 0.190 113 N C 1.772 177.261 175.510 -0.035 0.000 1.030 113 N CA 0.975 54.004 53.050 -0.036 0.000 0.849 113 N CB -0.767 37.716 38.487 -0.006 0.000 1.012 113 N HN 0.200 nan 8.380 nan 0.000 0.423 114 V N 1.794 121.690 119.914 -0.030 0.000 2.343 114 V HA -0.155 3.965 4.120 0.000 0.000 0.247 114 V C 2.423 178.461 176.094 -0.093 0.000 1.051 114 V CA 1.135 63.432 62.300 -0.006 0.000 1.036 114 V CB -0.495 31.377 31.823 0.081 0.000 0.654 114 V HN 0.228 nan 8.190 nan 0.000 0.451 115 L N -0.932 120.114 121.223 -0.296 0.000 2.046 115 L HA -0.225 4.115 4.340 0.000 0.000 0.208 115 L C 2.513 179.265 176.870 -0.196 0.000 1.077 115 L CA 1.556 56.173 54.840 -0.372 0.000 0.747 115 L CB -0.631 41.048 42.059 -0.634 0.000 0.896 115 L HN 0.396 nan 8.230 nan 0.000 0.432 116 C N -0.511 118.699 119.300 -0.150 0.000 2.464 116 C HA 0.048 4.508 4.460 0.000 0.000 0.278 116 C C 2.605 177.580 174.990 -0.024 0.000 1.375 116 C CA 0.655 59.616 59.018 -0.094 0.000 1.761 116 C CB -1.165 26.522 27.740 -0.088 0.000 1.944 116 C HN 0.673 nan 8.230 nan 0.000 0.509 117 G N -1.459 107.343 108.800 0.003 0.000 2.880 117 G HA2 0.005 3.965 3.960 0.000 0.000 0.209 117 G HA3 0.005 3.965 3.960 0.000 0.000 0.209 117 G C 0.256 175.205 174.900 0.082 0.000 1.157 117 G CA 0.013 45.135 45.100 0.037 0.000 0.779 117 G HN 0.683 nan 8.290 nan 0.000 0.539 118 H N -0.056 119.022 119.070 0.013 0.000 2.975 118 H HA 0.302 4.858 4.556 0.000 0.000 0.303 118 H C -0.886 174.502 175.328 0.099 0.000 1.023 118 H CA -0.639 55.440 56.048 0.052 0.000 1.473 118 H CB 0.168 29.931 29.762 0.002 0.000 1.498 118 H HN -0.011 nan 8.280 nan 0.000 0.549 119 F N 5.800 125.482 119.950 -0.446 0.000 2.411 119 F HA 0.441 4.968 4.527 0.000 0.000 0.350 119 F C 0.871 176.560 175.800 -0.185 0.000 1.114 119 F CA 0.914 58.770 58.000 -0.240 0.000 1.135 119 F CB 0.199 39.080 39.000 -0.199 0.000 1.120 119 F HN 0.939 nan 8.300 nan 0.000 0.495 120 G N 3.261 111.619 108.800 -0.737 0.000 2.584 120 G HA2 -0.170 3.790 3.960 0.000 0.000 0.229 120 G HA3 -0.170 3.790 3.960 0.000 0.000 0.229 120 G C -0.828 173.844 174.900 -0.380 0.000 1.320 120 G CA -0.500 44.270 45.100 -0.549 0.000 0.891 120 G HN 0.856 nan 8.290 nan 0.000 0.573 121 S N 0.482 115.772 115.700 -0.684 0.000 2.565 121 S HA 0.736 5.206 4.470 0.000 0.000 0.274 121 S C 0.809 174.937 174.600 -0.787 0.000 1.309 121 S CA 0.877 58.378 58.200 -1.165 0.000 1.043 121 S CB 1.125 63.005 63.200 -2.200 0.000 0.939 121 S HN 2.164 nan 8.310 nan 0.000 0.504 122 G N 0.947 109.314 108.800 -0.723 0.000 2.348 122 G HA2 0.500 4.460 3.960 0.000 0.000 0.296 122 G HA3 0.500 4.460 3.960 0.000 0.000 0.296 122 G C -2.582 171.925 174.900 -0.655 0.000 1.258 122 G CA -0.881 43.964 45.100 -0.426 0.000 0.868 122 G HN 0.582 nan 8.290 nan 0.000 0.488 123 W N -0.735 120.368 121.300 -0.327 0.000 3.127 123 W HA 0.642 5.302 4.660 0.000 0.000 0.330 123 W C 0.221 176.485 176.519 -0.426 0.000 1.187 123 W CA -0.303 56.795 57.345 -0.411 0.000 1.198 123 W CB 2.344 31.579 29.460 -0.374 0.000 1.408 123 W HN 0.897 nan 8.180 nan 0.000 0.529 124 G N 0.791 109.406 108.800 -0.309 0.000 2.400 124 G HA2 0.691 4.651 3.960 0.000 0.000 0.333 124 G HA3 0.691 4.651 3.960 0.000 0.000 0.333 124 G C -2.166 172.725 174.900 -0.016 0.000 1.143 124 G CA -0.591 44.456 45.100 -0.089 0.000 0.914 124 G HN 0.435 nan 8.290 nan 0.000 0.480 125 W N 1.020 122.641 121.300 0.536 0.000 2.998 125 W HA 0.481 5.141 4.660 0.000 0.000 0.335 125 W C -0.766 175.913 176.519 0.266 0.000 1.110 125 W CA -0.914 56.668 57.345 0.395 0.000 1.230 125 W CB 2.118 31.730 29.460 0.255 0.000 1.405 125 W HN 0.426 nan 8.180 nan 0.000 0.493 126 L N 3.680 125.104 121.223 0.335 0.000 2.276 126 L HA 0.841 5.181 4.340 0.000 0.000 0.286 126 L C -0.205 176.855 176.870 0.315 0.000 1.061 126 L CA -0.286 54.691 54.840 0.227 0.000 0.807 126 L CB 0.213 42.337 42.059 0.107 0.000 1.177 126 L HN 0.514 nan 8.230 nan 0.000 0.429 127 A N 4.777 127.749 122.820 0.253 0.000 2.539 127 A HA 0.682 5.002 4.320 0.000 0.000 0.296 127 A C -1.743 175.912 177.584 0.119 0.000 1.073 127 A CA -0.666 51.478 52.037 0.178 0.000 0.700 127 A CB 1.288 20.364 19.000 0.126 0.000 1.296 127 A HN 0.671 nan 8.150 nan 0.000 0.405 128 L N 2.327 123.594 121.223 0.074 0.000 2.276 128 L HA 0.442 4.782 4.340 0.000 0.000 0.286 128 L C 0.220 177.101 176.870 0.019 0.000 1.061 128 L CA -0.175 54.690 54.840 0.042 0.000 0.807 128 L CB 0.669 42.746 42.059 0.030 0.000 1.177 128 L HN 0.893 nan 8.230 nan 0.000 0.429 129 N N 3.313 122.021 118.700 0.013 0.000 2.448 129 N HA 0.195 4.935 4.740 0.000 0.000 0.274 129 N C 0.322 175.826 175.510 -0.010 0.000 1.239 129 N CA -0.339 52.711 53.050 0.000 0.000 0.982 129 N CB 0.461 38.951 38.487 0.005 0.000 1.199 129 N HN 0.479 nan 8.380 nan 0.000 0.576 130 K N -0.832 119.560 120.400 -0.015 0.000 2.360 130 K HA 0.039 4.359 4.320 0.000 0.000 0.201 130 K C 0.243 176.834 176.600 -0.015 0.000 1.046 130 K CA 0.799 57.076 56.287 -0.017 0.000 0.945 130 K CB -0.153 32.336 32.500 -0.020 0.000 0.750 130 K HN 0.457 nan 8.250 nan 0.000 0.464 131 N N 1.480 120.171 118.700 -0.015 0.000 2.370 131 N HA -0.016 4.724 4.740 0.000 0.000 0.198 131 N C -0.536 174.963 175.510 -0.018 0.000 1.156 131 N CA 0.240 53.280 53.050 -0.017 0.000 0.839 131 N CB 0.197 38.673 38.487 -0.019 0.000 0.989 131 N HN 0.091 nan 8.380 nan 0.000 0.468 132 N N 0.603 119.294 118.700 -0.015 0.000 2.721 132 N HA -0.209 4.531 4.740 0.000 0.000 0.249 132 N C -0.260 175.236 175.510 -0.022 0.000 1.072 132 N CA 0.923 53.965 53.050 -0.014 0.000 0.710 132 N CB -1.027 37.452 38.487 -0.013 0.000 0.993 132 N HN 0.487 nan 8.380 nan 0.000 0.547 133 K N 0.488 120.871 120.400 -0.028 0.000 2.207 133 K HA 0.456 4.776 4.320 0.000 0.000 0.255 133 K C 0.069 176.648 176.600 -0.035 0.000 0.941 133 K CA -0.629 55.627 56.287 -0.052 0.000 0.825 133 K CB 1.133 33.589 32.500 -0.072 0.000 1.119 133 K HN 0.046 nan 8.250 nan 0.000 0.430 134 L N 4.176 125.368 121.223 -0.051 0.000 2.380 134 L HA 0.258 4.598 4.340 0.000 0.000 0.273 134 L C -0.103 176.793 176.870 0.043 0.000 1.138 134 L CA -0.543 54.319 54.840 0.037 0.000 0.832 134 L CB 1.050 43.179 42.059 0.117 0.000 1.124 134 L HN 0.401 nan 8.230 nan 0.000 0.454 135 V N 1.246 121.275 119.914 0.192 0.000 3.040 135 V HA 0.568 4.688 4.120 0.000 0.000 0.312 135 V C -0.425 175.917 176.094 0.413 0.000 1.115 135 V CA -0.886 61.574 62.300 0.266 0.000 0.998 135 V CB 2.195 34.108 31.823 0.150 0.000 1.042 135 V HN 0.504 nan 8.190 nan 0.000 0.433 136 I N 3.060 123.919 120.570 0.482 0.000 2.353 136 I HA 0.560 4.730 4.170 0.000 0.000 0.293 136 I C -0.506 175.851 176.117 0.399 0.000 0.992 136 I CA -0.218 61.368 61.300 0.477 0.000 1.268 136 I CB 1.336 39.653 38.000 0.528 0.000 1.387 136 I HN 0.480 nan 8.210 nan 0.000 0.478 137 L N 6.366 127.859 121.223 0.450 0.000 2.350 137 L HA 0.576 4.916 4.340 0.000 0.000 0.260 137 L C -0.829 176.349 176.870 0.514 0.000 1.015 137 L CA -0.741 54.339 54.840 0.400 0.000 0.821 137 L CB 2.141 44.379 42.059 0.299 0.000 1.370 137 L HN 0.556 nan 8.230 nan 0.000 0.416 138 Q N 0.065 120.120 119.800 0.425 0.000 2.397 138 Q HA 0.791 5.131 4.340 0.000 0.000 0.275 138 Q C -1.308 174.951 176.000 0.432 0.000 1.090 138 Q CA -0.803 55.259 55.803 0.432 0.000 0.809 138 Q CB 2.629 31.563 28.738 0.328 0.000 1.362 138 Q HN 0.647 nan 8.270 nan 0.000 0.431 139 T N -1.806 113.037 114.554 0.481 0.000 2.906 139 T HA 0.445 4.795 4.350 0.000 0.000 0.295 139 T C -1.149 173.849 174.700 0.498 0.000 1.075 139 T CA -0.690 61.699 62.100 0.482 0.000 1.005 139 T CB 1.566 70.752 68.868 0.530 0.000 1.136 139 T HN 0.683 nan 8.240 nan 0.000 0.498 140 H N 0.752 120.046 119.070 0.373 0.000 2.463 140 H HA 0.484 5.040 4.556 0.000 0.000 0.332 140 H C 0.477 176.013 175.328 0.347 0.000 1.127 140 H CA 0.608 56.860 56.048 0.340 0.000 1.238 140 H CB 0.644 30.555 29.762 0.248 0.000 1.478 140 H HN 0.906 nan 8.280 nan 0.000 0.499 141 D N 2.287 122.642 120.400 -0.076 0.000 4.259 141 D HA -0.319 4.321 4.640 0.000 0.000 0.150 141 D C 0.830 177.584 176.300 0.756 0.000 0.731 141 D CA 2.632 56.753 54.000 0.200 0.000 1.138 141 D CB -1.246 39.614 40.800 0.100 0.000 0.540 141 D HN 0.604 nan 8.370 nan 0.000 0.507 142 A N 1.399 124.544 122.820 0.542 0.000 2.348 142 A HA 0.517 4.837 4.320 0.000 0.000 0.224 142 A C 1.182 178.936 177.584 0.284 0.000 1.227 142 A CA 1.003 53.274 52.037 0.390 0.000 0.885 142 A CB -0.091 19.008 19.000 0.165 0.000 0.933 142 A HN 0.500 nan 8.150 nan 0.000 0.506 143 G N 0.961 109.992 108.800 0.386 0.000 2.491 143 G HA2 0.374 4.334 3.960 0.000 0.000 0.238 143 G HA3 0.374 4.334 3.960 0.000 0.000 0.238 143 G C -0.288 174.720 174.900 0.181 0.000 1.277 143 G CA 0.282 45.562 45.100 0.301 0.000 0.851 143 G HN 0.729 nan 8.290 nan 0.000 0.573 144 N N 0.531 119.203 118.700 -0.047 0.000 2.494 144 N HA 0.466 5.207 4.740 0.000 0.000 0.270 144 N C -2.552 172.616 175.510 -0.569 0.000 1.285 144 N CA -1.899 50.851 53.050 -0.499 0.000 0.812 144 N CB 1.924 40.036 38.487 -0.626 0.000 1.557 144 N HN 0.037 nan 8.380 nan 0.000 0.487 145 P HA -0.021 nan 4.420 nan 0.000 0.219 145 P C 0.882 177.942 177.300 -0.401 0.000 1.146 145 P CA 1.008 63.785 63.100 -0.537 0.000 0.808 145 P CB 0.206 31.560 31.700 -0.576 0.000 0.779 146 I N -0.654 119.619 120.570 -0.495 0.000 2.133 146 I HA -0.241 3.929 4.170 0.000 0.000 0.238 146 I C 2.427 178.375 176.117 -0.282 0.000 1.074 146 I CA 1.383 62.445 61.300 -0.397 0.000 1.342 146 I CB -0.615 37.052 38.000 -0.555 0.000 1.053 146 I HN -0.129 nan 8.210 nan 0.000 0.404 147 K N 1.699 121.946 120.400 -0.255 0.000 2.044 147 K HA -0.212 4.108 4.320 0.000 0.000 0.210 147 K C 1.795 178.298 176.600 -0.162 0.000 1.049 147 K CA 1.784 57.976 56.287 -0.157 0.000 0.927 147 K CB -0.271 32.221 32.500 -0.014 0.000 0.713 147 K HN 0.337 nan 8.250 nan 0.000 0.443 148 E N -0.199 119.907 120.200 -0.157 0.000 2.482 148 E HA -0.060 4.290 4.350 0.000 0.000 0.196 148 E C -0.083 176.448 176.600 -0.114 0.000 1.047 148 E CA 0.258 56.587 56.400 -0.119 0.000 0.869 148 E CB -0.133 29.512 29.700 -0.092 0.000 0.836 148 E HN 0.371 nan 8.360 nan 0.000 0.520 149 N N 0.536 119.152 118.700 -0.140 0.000 2.740 149 N HA -0.173 4.567 4.740 0.000 0.000 0.248 149 N C 0.351 175.803 175.510 -0.096 0.000 1.062 149 N CA 1.215 54.194 53.050 -0.118 0.000 0.704 149 N CB -1.293 37.138 38.487 -0.093 0.000 0.968 149 N HN 0.314 nan 8.380 nan 0.000 0.547 150 T N -4.116 110.371 114.554 -0.112 0.000 2.985 150 T HA 0.567 4.917 4.350 0.000 0.000 0.254 150 T C 0.892 175.550 174.700 -0.069 0.000 1.021 150 T CA 0.404 62.459 62.100 -0.075 0.000 0.957 150 T CB 1.158 69.989 68.868 -0.061 0.000 1.047 150 T HN 0.658 nan 8.240 nan 0.000 0.511 151 G N 0.636 109.371 108.800 -0.109 0.000 2.328 151 G HA2 0.484 4.444 3.960 0.000 0.000 0.295 151 G HA3 0.484 4.444 3.960 0.000 0.000 0.295 151 G C -1.989 172.843 174.900 -0.114 0.000 1.413 151 G CA -1.160 43.892 45.100 -0.079 0.000 0.817 151 G HN 0.299 nan 8.290 nan 0.000 0.546 152 I N 1.926 122.460 120.570 -0.060 0.000 2.304 152 I HA 0.289 4.459 4.170 0.000 0.000 0.291 152 I C -2.125 173.994 176.117 0.003 0.000 1.018 152 I CA -1.953 59.317 61.300 -0.051 0.000 1.260 152 I CB 2.044 40.038 38.000 -0.010 0.000 1.390 152 I HN 0.086 nan 8.210 nan 0.000 0.475 153 P HA 0.079 nan 4.420 nan 0.000 0.268 153 P C 0.190 177.704 177.300 0.357 0.000 1.204 153 P CA 0.085 63.248 63.100 0.105 0.000 0.768 153 P CB 0.964 32.533 31.700 -0.219 0.000 0.842 154 I N 1.963 122.809 120.570 0.460 0.000 3.673 154 I HA 0.254 4.424 4.170 0.000 0.000 0.281 154 I C 0.773 177.121 176.117 0.385 0.000 1.182 154 I CA 0.782 62.284 61.300 0.336 0.000 1.391 154 I CB -0.337 37.781 38.000 0.197 0.000 1.383 154 I HN 0.270 nan 8.210 nan 0.000 0.456 155 L N -0.763 120.792 121.223 0.553 0.000 2.469 155 L HA 0.514 4.854 4.340 0.000 0.000 0.256 155 L C -0.481 176.774 176.870 0.641 0.000 1.006 155 L CA -0.186 54.971 54.840 0.527 0.000 0.832 155 L CB 2.688 44.956 42.059 0.349 0.000 1.421 155 L HN -0.144 nan 8.230 nan 0.000 0.410 156 T N -0.179 114.681 114.554 0.510 0.000 2.883 156 T HA 0.548 4.898 4.350 0.000 0.000 0.301 156 T C -1.924 172.868 174.700 0.154 0.000 1.158 156 T CA -0.356 61.825 62.100 0.135 0.000 1.007 156 T CB 1.714 70.298 68.868 -0.474 0.000 1.186 156 T HN 0.692 nan 8.240 nan 0.000 0.499 157 C N 3.455 122.646 119.300 -0.181 0.000 2.431 157 C HA 0.642 5.102 4.460 0.000 0.000 0.321 157 C C -0.644 174.072 174.990 -0.457 0.000 1.202 157 C CA -0.773 57.990 59.018 -0.424 0.000 1.398 157 C CB 0.676 27.571 27.740 -1.409 0.000 2.047 157 C HN 0.953 nan 8.230 nan 0.000 0.465 158 D N 2.852 122.826 120.400 -0.709 0.000 2.383 158 D HA 0.236 4.876 4.640 0.000 0.000 0.252 158 D C 0.859 176.770 176.300 -0.647 0.000 1.166 158 D CA 0.190 53.453 54.000 -1.229 0.000 0.879 158 D CB 1.403 41.147 40.800 -1.759 0.000 1.164 158 D HN 0.689 nan 8.370 nan 0.000 0.462 159 V N 1.449 120.986 119.914 -0.628 0.000 3.176 159 V HA 0.362 4.482 4.120 0.000 0.000 0.332 159 V C 0.136 176.063 176.094 -0.278 0.000 1.414 159 V CA -0.949 61.175 62.300 -0.294 0.000 1.133 159 V CB -1.042 30.638 31.823 -0.237 0.000 1.088 159 V HN 0.281 nan 8.190 nan 0.000 0.473 160 W N 1.772 122.597 121.300 -0.791 0.000 2.293 160 W HA 0.234 4.894 4.660 0.000 0.000 0.342 160 W C 1.611 177.620 176.519 -0.851 0.000 1.274 160 W CA 0.464 57.317 57.345 -0.820 0.000 1.290 160 W CB 0.169 28.912 29.460 -1.195 0.000 1.176 160 W HN 0.304 nan 8.180 nan 0.000 0.570 161 E N 0.629 120.492 120.200 -0.562 0.000 2.171 161 E HA -0.301 4.049 4.350 0.000 0.000 0.197 161 E C 1.988 178.100 176.600 -0.813 0.000 0.997 161 E CA 1.739 57.637 56.400 -0.836 0.000 0.810 161 E CB -0.267 29.130 29.700 -0.506 0.000 0.738 161 E HN 0.658 nan 8.360 nan 0.000 0.467 162 H N -0.894 117.891 119.070 -0.474 0.000 2.521 162 H HA 0.130 4.686 4.556 0.000 0.000 0.286 162 H C 1.861 176.859 175.328 -0.551 0.000 1.034 162 H CA 0.750 56.512 56.048 -0.477 0.000 1.278 162 H CB -0.010 29.366 29.762 -0.644 0.000 1.386 162 H HN 0.118 nan 8.280 nan 0.000 0.567 163 A N 1.219 123.684 122.820 -0.591 0.000 2.067 163 A HA -0.127 4.193 4.320 0.000 0.000 0.219 163 A C 1.597 179.078 177.584 -0.171 0.000 1.158 163 A CA 1.252 53.095 52.037 -0.323 0.000 0.661 163 A CB -0.651 18.164 19.000 -0.310 0.000 0.801 163 A HN 0.779 nan 8.150 nan 0.000 0.452 164 Y N -7.289 112.814 120.300 -0.328 0.000 2.590 164 Y HA 0.387 4.937 4.550 0.000 0.000 0.263 164 Y C 1.487 177.381 175.900 -0.011 0.000 1.069 164 Y CA -0.611 57.362 58.100 -0.212 0.000 1.242 164 Y CB -0.287 37.803 38.460 -0.615 0.000 1.357 164 Y HN 0.024 nan 8.280 nan 0.000 0.556 165 Y N 1.545 121.637 120.300 -0.346 0.000 2.274 165 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 165 Y C 2.071 177.928 175.900 -0.071 0.000 1.145 165 Y CA 2.032 60.014 58.100 -0.197 0.000 1.203 165 Y CB -0.140 38.146 38.460 -0.290 0.000 0.984 165 Y HN 0.204 nan 8.280 nan 0.000 0.533 166 I N -0.235 120.357 120.570 0.036 0.000 2.208 166 I HA -0.334 3.836 4.170 0.000 0.000 0.245 166 I C 1.509 177.579 176.117 -0.079 0.000 1.097 166 I CA 1.763 63.061 61.300 -0.004 0.000 1.363 166 I CB -0.231 37.785 38.000 0.027 0.000 1.051 166 I HN 0.219 nan 8.210 nan 0.000 0.413 167 D N -1.089 119.232 120.400 -0.133 0.000 2.338 167 D HA -0.027 4.613 4.640 0.000 0.000 0.208 167 D C 1.210 177.147 176.300 -0.605 0.000 0.997 167 D CA 1.123 54.878 54.000 -0.408 0.000 0.880 167 D CB 0.274 40.718 40.800 -0.592 0.000 0.980 167 D HN 0.375 nan 8.370 nan 0.000 0.509 168 Y N 0.109 120.413 120.300 0.006 0.000 2.499 168 Y HA 0.192 4.742 4.550 0.000 0.000 0.253 168 Y C 0.973 176.777 175.900 -0.161 0.000 1.105 168 Y CA -0.520 57.573 58.100 -0.012 0.000 1.240 168 Y CB 0.630 39.141 38.460 0.085 0.000 1.289 168 Y HN -0.316 nan 8.280 nan 0.000 0.534 169 R N 0.737 121.025 120.500 -0.352 0.000 3.853 169 R HA -0.321 4.019 4.340 0.000 0.000 0.440 169 R C 1.169 177.093 176.300 -0.627 0.000 0.241 169 R CA 1.689 57.100 56.100 -1.148 0.000 1.395 169 R CB -1.884 28.026 30.300 -0.649 0.000 0.984 169 R HN 0.534 nan 8.270 nan 0.000 0.570 170 N N 2.474 121.027 118.700 -0.244 0.000 2.550 170 N HA -0.104 4.636 4.740 0.000 0.000 0.186 170 N C 0.071 175.637 175.510 0.093 0.000 1.110 170 N CA 0.980 54.096 53.050 0.110 0.000 0.912 170 N CB -0.206 38.353 38.487 0.121 0.000 0.968 170 N HN 0.419 nan 8.380 nan 0.000 0.448 171 D N 1.481 121.908 120.400 0.045 0.000 2.619 171 D HA 0.094 4.734 4.640 0.000 0.000 0.224 171 D C 1.145 177.360 176.300 -0.142 0.000 1.133 171 D CA -0.332 53.664 54.000 -0.007 0.000 1.017 171 D CB -0.004 40.820 40.800 0.040 0.000 1.077 171 D HN 0.133 nan 8.370 nan 0.000 0.503 172 R N 1.571 121.902 120.500 -0.282 0.000 2.127 172 R HA -0.160 4.180 4.340 0.000 0.000 0.238 172 R C 1.867 177.964 176.300 -0.339 0.000 1.134 172 R CA 0.757 56.498 56.100 -0.597 0.000 0.975 172 R CB -0.016 29.946 30.300 -0.563 0.000 0.865 172 R HN 0.378 nan 8.270 nan 0.000 0.447 173 L N 0.328 121.423 121.223 -0.214 0.000 2.012 173 L HA -0.166 4.174 4.340 0.000 0.000 0.210 173 L C 2.094 178.851 176.870 -0.188 0.000 1.073 173 L CA 1.859 56.603 54.840 -0.160 0.000 0.748 173 L CB -0.350 41.652 42.059 -0.094 0.000 0.891 173 L HN 0.044 nan 8.230 nan 0.000 0.431 174 S N -1.613 113.948 115.700 -0.232 0.000 2.382 174 S HA -0.233 4.237 4.470 0.000 0.000 0.228 174 S C 1.800 176.024 174.600 -0.627 0.000 1.027 174 S CA 1.399 59.404 58.200 -0.325 0.000 0.991 174 S CB -0.630 62.421 63.200 -0.248 0.000 0.823 174 S HN 0.651 nan 8.310 nan 0.000 0.469 175 Y N 2.567 122.294 120.300 -0.954 0.000 2.145 175 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 175 Y C 2.143 177.853 175.900 -0.318 0.000 1.145 175 Y CA 1.155 58.786 58.100 -0.781 0.000 1.148 175 Y CB -0.779 37.347 38.460 -0.557 0.000 0.981 175 Y HN 0.022 nan 8.280 nan 0.000 0.507 176 V N 1.165 120.781 119.914 -0.497 0.000 2.343 176 V HA -0.325 3.795 4.120 0.000 0.000 0.247 176 V C 2.362 178.377 176.094 -0.131 0.000 1.051 176 V CA 2.374 64.402 62.300 -0.453 0.000 1.036 176 V CB -0.639 31.004 31.823 -0.301 0.000 0.654 176 V HN 0.370 nan 8.190 nan 0.000 0.451 177 K N 0.158 120.538 120.400 -0.034 0.000 2.032 177 K HA -0.164 4.156 4.320 0.000 0.000 0.209 177 K C 2.337 179.005 176.600 0.114 0.000 1.048 177 K CA 1.532 57.901 56.287 0.137 0.000 0.927 177 K CB -0.469 32.060 32.500 0.048 0.000 0.712 177 K HN 0.477 nan 8.250 nan 0.000 0.441 178 A N 0.791 123.605 122.820 -0.008 0.000 1.908 178 A HA -0.212 4.108 4.320 0.000 0.000 0.218 178 A C 1.915 179.461 177.584 -0.064 0.000 1.181 178 A CA 1.462 53.525 52.037 0.045 0.000 0.627 178 A CB -1.001 18.108 19.000 0.182 0.000 0.818 178 A HN 0.632 nan 8.150 nan 0.000 0.445 179 W N -0.602 120.478 121.300 -0.367 0.000 2.364 179 W HA -0.186 4.474 4.660 0.000 0.000 0.281 179 W C 1.599 177.874 176.519 -0.408 0.000 1.219 179 W CA 1.589 58.655 57.345 -0.464 0.000 1.220 179 W CB -0.366 28.647 29.460 -0.745 0.000 1.127 179 W HN 0.474 nan 8.180 nan 0.000 0.556 180 W N 0.583 121.820 121.300 -0.105 0.000 2.465 180 W HA -0.136 4.524 4.660 0.000 0.000 0.268 180 W C 1.945 178.293 176.519 -0.284 0.000 1.242 180 W CA 0.736 57.974 57.345 -0.179 0.000 1.248 180 W CB -0.693 28.799 29.460 0.055 0.000 1.118 180 W HN -0.178 nan 8.180 nan 0.000 0.587 181 N N 0.109 118.687 118.700 -0.203 0.000 2.515 181 N HA 0.004 4.745 4.740 0.000 0.000 0.185 181 N C 1.310 176.570 175.510 -0.416 0.000 1.109 181 N CA 0.941 53.770 53.050 -0.370 0.000 0.903 181 N CB -0.086 37.871 38.487 -0.883 0.000 0.969 181 N HN 0.308 nan 8.380 nan 0.000 0.450 182 L N -0.229 120.675 121.223 -0.532 0.000 2.672 182 L HA 0.218 4.558 4.340 0.000 0.000 0.236 182 L C 0.669 177.129 176.870 -0.683 0.000 1.092 182 L CA -0.060 54.460 54.840 -0.534 0.000 0.887 182 L CB 0.550 42.310 42.059 -0.497 0.000 1.168 182 L HN -0.145 nan 8.230 nan 0.000 0.502 183 V N 2.442 121.774 119.914 -0.970 0.000 2.557 183 V HA -0.046 4.074 4.120 0.000 0.000 0.301 183 V C 0.235 175.795 176.094 -0.890 0.000 1.026 183 V CA 0.190 61.803 62.300 -1.145 0.000 1.137 183 V CB 0.471 31.413 31.823 -1.468 0.000 0.917 183 V HN 0.307 nan 8.190 nan 0.000 0.484 184 N N 6.672 124.995 118.700 -0.627 0.000 2.602 184 N HA 0.170 4.910 4.740 0.000 0.000 0.238 184 N C 0.456 175.822 175.510 -0.239 0.000 1.084 184 N CA -0.116 52.736 53.050 -0.330 0.000 0.952 184 N CB 0.271 38.662 38.487 -0.160 0.000 1.244 184 N HN 0.847 nan 8.380 nan 0.000 0.512 185 W N 2.089 123.375 121.300 -0.024 0.000 2.425 185 W HA -0.015 4.645 4.660 0.000 0.000 0.277 185 W C 1.683 178.138 176.519 -0.106 0.000 1.231 185 W CA -0.302 56.971 57.345 -0.120 0.000 1.248 185 W CB 0.117 29.388 29.460 -0.316 0.000 1.117 185 W HN 0.447 nan 8.180 nan 0.000 0.568 186 N N 0.154 118.975 118.700 0.202 0.000 2.142 186 N HA -0.186 4.554 4.740 0.000 0.000 0.186 186 N C 1.468 177.086 175.510 0.180 0.000 1.023 186 N CA 1.260 54.421 53.050 0.185 0.000 0.852 186 N CB -1.028 37.575 38.487 0.193 0.000 0.998 186 N HN 0.079 nan 8.380 nan 0.000 0.424 187 F N 1.958 121.904 119.950 -0.006 0.000 2.134 187 F HA -0.044 4.483 4.527 0.000 0.000 0.299 187 F C 2.220 178.017 175.800 -0.005 0.000 1.097 187 F CA 1.066 59.041 58.000 -0.041 0.000 1.264 187 F CB -0.678 38.243 39.000 -0.131 0.000 1.001 187 F HN 0.025 nan 8.300 nan 0.000 0.479 188 A N 0.336 123.166 122.820 0.017 0.000 1.940 188 A HA -0.234 4.086 4.320 0.000 0.000 0.219 188 A C 2.152 179.732 177.584 -0.006 0.000 1.176 188 A CA 1.957 53.993 52.037 -0.001 0.000 0.631 188 A CB -0.896 18.224 19.000 0.200 0.000 0.814 188 A HN 0.500 nan 8.150 nan 0.000 0.446 189 N N -0.468 118.246 118.700 0.023 0.000 2.142 189 N HA -0.096 4.644 4.740 0.000 0.000 0.186 189 N C 1.940 177.447 175.510 -0.005 0.000 1.023 189 N CA 1.773 54.827 53.050 0.007 0.000 0.852 189 N CB -0.463 38.032 38.487 0.014 0.000 0.998 189 N HN 0.717 nan 8.380 nan 0.000 0.424 190 E N 1.878 122.071 120.200 -0.012 0.000 2.072 190 E HA -0.118 4.232 4.350 0.000 0.000 0.191 190 E C 1.779 178.345 176.600 -0.057 0.000 0.985 190 E CA 1.194 57.588 56.400 -0.010 0.000 0.801 190 E CB -0.743 28.977 29.700 0.035 0.000 0.750 190 E HN 0.346 nan 8.360 nan 0.000 0.452 191 N N -0.083 118.518 118.700 -0.164 0.000 2.142 191 N HA -0.076 4.664 4.740 0.000 0.000 0.186 191 N C 1.841 177.335 175.510 -0.027 0.000 1.023 191 N CA 1.420 54.393 53.050 -0.129 0.000 0.852 191 N CB -0.309 38.041 38.487 -0.228 0.000 0.998 191 N HN 0.398 nan 8.380 nan 0.000 0.424 192 L N 1.610 122.820 121.223 -0.021 0.000 2.093 192 L HA -0.031 4.309 4.340 0.000 0.000 0.208 192 L C 2.100 178.974 176.870 0.006 0.000 1.085 192 L CA 1.713 56.556 54.840 0.004 0.000 0.755 192 L CB -0.429 41.634 42.059 0.006 0.000 0.904 192 L HN 0.022 nan 8.230 nan 0.000 0.435 193 K N -0.702 119.700 120.400 0.003 0.000 2.057 193 K HA -0.159 4.161 4.320 0.000 0.000 0.206 193 K C 1.787 178.396 176.600 0.015 0.000 1.050 193 K CA 1.462 57.755 56.287 0.010 0.000 0.935 193 K CB -0.055 32.453 32.500 0.014 0.000 0.715 193 K HN 0.403 nan 8.250 nan 0.000 0.439 194 N N 0.787 119.498 118.700 0.019 0.000 2.244 194 N HA -0.110 4.630 4.740 0.000 0.000 0.183 194 N C 1.579 177.105 175.510 0.026 0.000 1.016 194 N CA 1.202 54.269 53.050 0.028 0.000 0.866 194 N CB -0.257 38.254 38.487 0.041 0.000 0.980 194 N HN 0.254 nan 8.380 nan 0.000 0.430 195 A N 0.671 123.505 122.820 0.023 0.000 1.968 195 A HA 0.041 4.361 4.320 0.000 0.000 0.217 195 A C 2.239 179.830 177.584 0.012 0.000 1.169 195 A CA 0.741 52.791 52.037 0.020 0.000 0.638 195 A CB -0.457 18.557 19.000 0.024 0.000 0.812 195 A HN 0.193 nan 8.150 nan 0.000 0.446 196 L N -0.628 120.601 121.223 0.011 0.000 2.341 196 L HA 0.049 4.389 4.340 0.000 0.000 0.214 196 L C 1.843 178.717 176.870 0.007 0.000 1.115 196 L CA 0.351 55.195 54.840 0.006 0.000 0.820 196 L CB -0.848 41.213 42.059 0.004 0.000 0.944 196 L HN 0.587 nan 8.230 nan 0.000 0.452 197 N N 0.000 118.706 118.700 0.010 0.000 1.763 197 N HA 0.000 4.740 4.740 0.000 0.000 0.220 197 N CA 0.000 53.057 53.050 0.011 0.000 0.885 197 N CB 0.000 nan 38.487 nan 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667