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 2zlx_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.155 176.094 0.102 0.000 1.182 1 V CA 0.000 62.418 62.300 0.197 0.000 1.235 1 V CB 0.000 32.006 31.823 0.305 0.000 1.184 2 L N 2.616 123.880 121.223 0.068 0.000 3.547 2 L HA 0.036 4.376 4.340 -0.000 0.000 0.370 2 L C 0.526 177.412 176.870 0.027 0.000 2.830 2 L CA 1.937 56.799 54.840 0.037 0.000 2.449 2 L CB -1.065 41.010 42.059 0.027 0.000 2.423 2 L HN 1.319 nan 8.230 nan 0.000 0.872 3 S N 0.866 116.581 115.700 0.025 0.000 2.572 3 S HA 0.518 4.988 4.470 -0.000 0.000 0.279 3 S C 1.425 176.035 174.600 0.017 0.000 1.341 3 S CA 0.466 58.675 58.200 0.016 0.000 1.043 3 S CB 1.434 64.641 63.200 0.013 0.000 0.887 3 S HN 0.931 nan 8.310 nan 0.000 0.516 4 A N 4.517 127.343 122.820 0.011 0.000 1.933 4 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 4 A C 2.320 179.909 177.584 0.008 0.000 1.175 4 A CA 1.707 53.749 52.037 0.009 0.000 0.628 4 A CB -1.363 17.639 19.000 0.005 0.000 0.814 4 A HN 1.305 nan 8.150 nan 0.000 0.444 5 A N -0.875 121.950 122.820 0.007 0.000 2.172 5 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 5 A C 1.599 179.189 177.584 0.009 0.000 1.154 5 A CA 1.684 53.724 52.037 0.006 0.000 0.701 5 A CB -0.260 18.742 19.000 0.003 0.000 0.789 5 A HN 0.455 nan 8.150 nan 0.000 0.465 6 D N -0.732 119.678 120.400 0.016 0.000 2.431 6 D HA 0.037 4.677 4.640 -0.000 0.000 0.235 6 D C 1.773 178.089 176.300 0.026 0.000 0.980 6 D CA 0.720 54.735 54.000 0.026 0.000 0.912 6 D CB -0.158 40.665 40.800 0.039 0.000 1.056 6 D HN 0.352 nan 8.370 nan 0.000 0.494 7 K N 0.422 120.837 120.400 0.025 0.000 2.113 7 K HA -0.100 4.219 4.320 -0.000 0.000 0.208 7 K C 1.949 178.549 176.600 0.001 0.000 1.047 7 K CA 1.334 57.630 56.287 0.015 0.000 0.928 7 K CB -0.086 32.423 32.500 0.016 0.000 0.716 7 K HN 0.053 nan 8.250 nan 0.000 0.446 8 T N 1.284 115.841 114.554 0.006 0.000 2.614 8 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 8 T C 1.538 176.243 174.700 0.009 0.000 1.055 8 T CA 1.484 63.587 62.100 0.006 0.000 1.162 8 T CB -0.397 68.475 68.868 0.007 0.000 0.863 8 T HN 0.204 nan 8.240 nan 0.000 0.414 9 N N 1.013 119.720 118.700 0.011 0.000 2.060 9 N HA -0.117 4.623 4.740 -0.000 0.000 0.195 9 N C 1.968 177.490 175.510 0.019 0.000 1.028 9 N CA 0.989 54.050 53.050 0.017 0.000 0.861 9 N CB -1.023 37.474 38.487 0.017 0.000 1.029 9 N HN 0.188 nan 8.380 nan 0.000 0.428 10 V N 1.661 121.569 119.914 -0.010 0.000 2.295 10 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 10 V C 2.471 178.540 176.094 -0.042 0.000 1.049 10 V CA 1.402 63.653 62.300 -0.082 0.000 1.024 10 V CB -0.337 31.341 31.823 -0.241 0.000 0.648 10 V HN 0.250 nan 8.190 nan 0.000 0.447 11 K N 0.195 120.578 120.400 -0.028 0.000 2.020 11 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 11 K C 2.303 178.944 176.600 0.067 0.000 1.050 11 K CA 1.900 58.196 56.287 0.015 0.000 0.929 11 K CB -0.812 31.690 32.500 0.004 0.000 0.714 11 K HN 0.464 nan 8.250 nan 0.000 0.443 12 A N 1.066 123.916 122.820 0.049 0.000 1.877 12 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 12 A C 2.402 180.031 177.584 0.075 0.000 1.186 12 A CA 2.414 54.483 52.037 0.053 0.000 0.620 12 A CB -0.759 18.262 19.000 0.035 0.000 0.822 12 A HN 0.371 nan 8.150 nan 0.000 0.443 13 A N -1.600 121.274 122.820 0.090 0.000 1.883 13 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 13 A C 2.168 179.835 177.584 0.140 0.000 1.186 13 A CA 1.440 53.547 52.037 0.115 0.000 0.624 13 A CB -0.985 18.100 19.000 0.141 0.000 0.822 13 A HN 0.823 nan 8.150 nan 0.000 0.444 14 W N 1.138 122.417 121.300 -0.035 0.000 2.425 14 W HA -0.122 4.538 4.660 0.000 0.000 0.277 14 W C 1.999 178.526 176.519 0.013 0.000 1.231 14 W CA 1.506 58.839 57.345 -0.021 0.000 1.248 14 W CB -0.114 29.298 29.460 -0.080 0.000 1.117 14 W HN 0.436 nan 8.180 nan 0.000 0.568 15 S N 0.537 116.307 115.700 0.117 0.000 2.419 15 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 15 S C 1.460 176.054 174.600 -0.009 0.000 1.016 15 S CA 1.287 59.516 58.200 0.048 0.000 0.974 15 S CB -0.177 63.057 63.200 0.057 0.000 0.786 15 S HN 0.060 nan 8.310 nan 0.000 0.492 16 K N 1.462 121.852 120.400 -0.016 0.000 2.025 16 K HA 0.074 4.393 4.320 -0.000 0.000 0.207 16 K C 2.013 178.581 176.600 -0.054 0.000 1.049 16 K CA 0.683 56.959 56.287 -0.018 0.000 0.933 16 K CB -1.038 31.466 32.500 0.005 0.000 0.714 16 K HN 0.186 nan 8.250 nan 0.000 0.438 17 V N 0.008 119.807 119.914 -0.192 0.000 2.231 17 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 17 V C 1.550 177.563 176.094 -0.136 0.000 1.058 17 V CA 1.857 64.005 62.300 -0.253 0.000 1.022 17 V CB -1.499 29.775 31.823 -0.916 0.000 0.640 17 V HN 0.614 nan 8.190 nan 0.000 0.445 18 G N -0.654 108.019 108.800 -0.211 0.000 2.593 18 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.237 18 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.237 18 G C 0.574 175.346 174.900 -0.213 0.000 1.312 18 G CA -0.120 44.893 45.100 -0.145 0.000 0.896 18 G HN 1.241 nan 8.290 nan 0.000 0.574 19 G N -0.955 107.677 108.800 -0.281 0.000 3.028 19 G HA2 0.266 4.225 3.960 -0.000 0.000 0.205 19 G HA3 0.266 4.225 3.960 -0.000 0.000 0.205 19 G C 0.893 175.519 174.900 -0.456 0.000 1.182 19 G CA 1.252 46.164 45.100 -0.313 0.000 0.860 19 G HN 0.749 nan 8.290 nan 0.000 0.507 20 H N -0.347 118.500 119.070 -0.373 0.000 2.586 20 H HA 0.267 4.823 4.556 -0.000 0.000 0.273 20 H C 2.494 177.357 175.328 -0.775 0.000 0.997 20 H CA 0.362 55.998 56.048 -0.685 0.000 1.177 20 H CB 0.349 29.490 29.762 -1.036 0.000 1.471 20 H HN 0.373 nan 8.280 nan 0.000 0.538 21 A N 1.017 123.650 122.820 -0.312 0.000 1.940 21 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 21 A C 2.713 180.284 177.584 -0.021 0.000 1.190 21 A CA 2.018 54.006 52.037 -0.082 0.000 0.647 21 A CB -1.133 17.959 19.000 0.152 0.000 0.821 21 A HN 0.464 nan 8.150 nan 0.000 0.457 22 G N -1.021 107.737 108.800 -0.069 0.000 2.404 22 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 22 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 22 G C 1.408 176.282 174.900 -0.042 0.000 1.174 22 G CA 0.926 46.009 45.100 -0.029 0.000 0.780 22 G HN 0.657 nan 8.290 nan 0.000 0.537 23 E N -0.133 119.985 120.200 -0.137 0.000 2.021 23 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 23 E C 2.218 178.823 176.600 0.008 0.000 1.015 23 E CA 1.556 57.889 56.400 -0.111 0.000 0.824 23 E CB -0.417 29.139 29.700 -0.240 0.000 0.762 23 E HN 0.695 nan 8.360 nan 0.000 0.454 24 Y N 0.212 120.452 120.300 -0.100 0.000 2.151 24 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 24 Y C 2.674 178.564 175.900 -0.017 0.000 1.166 24 Y CA 0.169 58.209 58.100 -0.099 0.000 1.163 24 Y CB -0.564 37.817 38.460 -0.132 0.000 0.974 24 Y HN 0.186 nan 8.280 nan 0.000 0.511 25 G N 0.241 109.145 108.800 0.174 0.000 2.459 25 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 25 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 25 G C 1.860 176.822 174.900 0.104 0.000 1.183 25 G CA 1.225 46.405 45.100 0.134 0.000 0.776 25 G HN 0.472 nan 8.290 nan 0.000 0.552 26 A N 0.717 123.592 122.820 0.091 0.000 1.851 26 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 26 A C 2.186 179.817 177.584 0.077 0.000 1.195 26 A CA 2.198 54.290 52.037 0.092 0.000 0.622 26 A CB -0.751 18.291 19.000 0.071 0.000 0.831 26 A HN 0.477 nan 8.150 nan 0.000 0.444 27 E N -0.338 119.908 120.200 0.076 0.000 2.097 27 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 27 E C 2.162 178.770 176.600 0.012 0.000 1.000 27 E CA 1.158 57.592 56.400 0.057 0.000 0.804 27 E CB -0.300 29.456 29.700 0.094 0.000 0.740 27 E HN 0.552 nan 8.360 nan 0.000 0.454 28 A N 1.245 124.070 122.820 0.008 0.000 1.869 28 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 28 A C 2.220 179.735 177.584 -0.116 0.000 1.203 28 A CA 1.806 53.813 52.037 -0.049 0.000 0.638 28 A CB -1.019 17.966 19.000 -0.025 0.000 0.831 28 A HN 0.341 nan 8.150 nan 0.000 0.450 29 L N -0.918 120.229 121.223 -0.126 0.000 1.997 29 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 29 L C 2.760 179.423 176.870 -0.345 0.000 1.074 29 L CA 2.159 56.805 54.840 -0.324 0.000 0.763 29 L CB -0.677 41.312 42.059 -0.116 0.000 0.890 29 L HN 0.640 nan 8.230 nan 0.000 0.434 30 E N 0.295 120.481 120.200 -0.023 0.000 2.160 30 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 30 E C 2.262 178.847 176.600 -0.025 0.000 0.991 30 E CA 1.084 57.517 56.400 0.054 0.000 0.810 30 E CB 0.115 29.793 29.700 -0.037 0.000 0.742 30 E HN 0.415 nan 8.360 nan 0.000 0.466 31 R N -0.429 120.035 120.500 -0.060 0.000 2.240 31 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 31 R C 2.253 178.572 176.300 0.032 0.000 1.011 31 R CA 0.724 56.810 56.100 -0.023 0.000 1.007 31 R CB -0.031 30.246 30.300 -0.038 0.000 0.911 31 R HN 0.297 nan 8.270 nan 0.000 0.468 32 M N -0.318 119.229 119.600 -0.090 0.000 2.394 32 M HA 0.018 4.498 4.480 -0.000 0.000 0.266 32 M C 0.843 177.129 176.300 -0.024 0.000 1.098 32 M CA 1.271 56.534 55.300 -0.061 0.000 1.149 32 M CB 0.217 32.607 32.600 -0.349 0.000 1.369 32 M HN -0.042 nan 8.290 nan 0.000 0.450 33 F N 1.151 121.130 119.950 0.047 0.000 2.022 33 F HA -0.144 4.383 4.527 -0.000 0.000 0.293 33 F C 2.111 177.953 175.800 0.070 0.000 1.142 33 F CA 1.570 59.591 58.000 0.035 0.000 1.177 33 F CB -1.251 37.731 39.000 -0.031 0.000 0.982 33 F HN 0.024 nan 8.300 nan 0.000 0.473 34 L N -0.346 121.029 121.223 0.254 0.000 2.043 34 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 34 L C 2.606 179.518 176.870 0.071 0.000 1.075 34 L CA 1.653 56.586 54.840 0.155 0.000 0.752 34 L CB -1.544 40.585 42.059 0.116 0.000 0.891 34 L HN 0.353 nan 8.230 nan 0.000 0.432 35 G N -1.103 107.721 108.800 0.040 0.000 2.453 35 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 35 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 35 G C 0.556 175.226 174.900 -0.383 0.000 1.147 35 G CA 0.022 45.016 45.100 -0.176 0.000 0.802 35 G HN 0.289 nan 8.290 nan 0.000 0.535 36 F N 0.263 120.244 119.950 0.052 0.000 2.577 36 F HA 0.358 4.885 4.527 0.000 0.000 0.342 36 F C -1.751 174.103 175.800 0.089 0.000 1.479 36 F CA -1.962 56.072 58.000 0.057 0.000 1.110 36 F CB 1.945 40.966 39.000 0.035 0.000 1.306 36 F HN -0.062 nan 8.300 nan 0.000 0.554 37 P HA -0.218 nan 4.420 nan 0.000 0.218 37 P C 1.694 179.122 177.300 0.213 0.000 1.147 37 P CA 1.883 65.108 63.100 0.208 0.000 0.827 37 P CB -0.208 31.571 31.700 0.132 0.000 0.778 38 T N -4.254 110.420 114.554 0.200 0.000 3.052 38 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 38 T C 1.538 176.387 174.700 0.249 0.000 1.147 38 T CA 1.706 63.916 62.100 0.183 0.000 1.089 38 T CB -1.497 67.470 68.868 0.164 0.000 0.875 38 T HN 0.295 nan 8.240 nan 0.000 0.541 39 T N 0.125 114.867 114.554 0.313 0.000 2.978 39 T HA 0.108 4.458 4.350 -0.000 0.000 0.262 39 T C 1.791 176.817 174.700 0.544 0.000 1.063 39 T CA 0.176 62.534 62.100 0.430 0.000 1.140 39 T CB -0.319 68.682 68.868 0.221 0.000 0.886 39 T HN 0.385 nan 8.240 nan 0.000 0.470 40 K N 1.310 121.990 120.400 0.465 0.000 2.293 40 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 40 K C 2.093 178.852 176.600 0.264 0.000 1.045 40 K CA 1.716 58.225 56.287 0.372 0.000 0.933 40 K CB -0.676 31.927 32.500 0.172 0.000 0.736 40 K HN 0.482 nan 8.250 nan 0.000 0.463 41 T N 0.029 114.690 114.554 0.178 0.000 3.051 41 T HA -0.103 4.246 4.350 -0.000 0.000 0.269 41 T C 1.184 175.836 174.700 -0.079 0.000 1.127 41 T CA 0.900 62.996 62.100 -0.007 0.000 1.107 41 T CB -0.197 68.586 68.868 -0.141 0.000 0.898 41 T HN 0.263 nan 8.240 nan 0.000 0.517 42 Y N -0.115 120.276 120.300 0.152 0.000 2.519 42 Y HA 0.282 4.832 4.550 -0.000 0.000 0.287 42 Y C 0.322 176.046 175.900 -0.294 0.000 1.128 42 Y CA -0.291 57.778 58.100 -0.052 0.000 1.282 42 Y CB 0.077 38.473 38.460 -0.106 0.000 1.027 42 Y HN 0.164 nan 8.280 nan 0.000 0.551 43 F N -0.396 119.488 119.950 -0.109 0.000 2.449 43 F HA 0.383 4.910 4.527 -0.000 0.000 0.329 43 F C -1.973 173.669 175.800 -0.263 0.000 1.245 43 F CA -3.341 54.377 58.000 -0.469 0.000 1.193 43 F CB 0.505 38.839 39.000 -1.110 0.000 1.425 43 F HN -0.122 nan 8.300 nan 0.000 0.544 44 P HA -0.193 nan 4.420 nan 0.000 0.214 44 P C 1.084 178.531 177.300 0.245 0.000 1.163 44 P CA 1.559 64.769 63.100 0.184 0.000 0.883 44 P CB -0.124 31.697 31.700 0.202 0.000 0.788 45 H N -1.441 117.789 119.070 0.267 0.000 3.761 45 H HA 0.173 4.728 4.556 -0.000 0.000 0.261 45 H C -0.458 175.114 175.328 0.407 0.000 1.143 45 H CA 0.021 56.238 56.048 0.282 0.000 1.239 45 H CB -1.966 27.946 29.762 0.249 0.000 1.344 45 H HN 0.179 nan 8.280 nan 0.000 0.733 46 F N 0.448 120.328 119.950 -0.117 0.000 2.565 46 F HA 0.156 4.683 4.527 -0.000 0.000 0.313 46 F C 0.273 176.000 175.800 -0.121 0.000 1.091 46 F CA -1.214 56.694 58.000 -0.153 0.000 0.915 46 F CB 2.203 41.069 39.000 -0.224 0.000 1.208 46 F HN 0.059 nan 8.300 nan 0.000 0.453 47 D N 4.082 124.419 120.400 -0.105 0.000 2.639 47 D HA 0.171 4.811 4.640 -0.000 0.000 0.233 47 D C 0.631 176.882 176.300 -0.081 0.000 1.161 47 D CA 0.076 54.023 54.000 -0.088 0.000 1.003 47 D CB 0.821 41.551 40.800 -0.117 0.000 1.034 47 D HN 0.586 nan 8.370 nan 0.000 0.514 48 L N 2.168 123.329 121.223 -0.104 0.000 2.747 48 L HA 0.152 4.492 4.340 -0.000 0.000 0.248 48 L C 1.310 178.139 176.870 -0.068 0.000 1.191 48 L CA 0.161 54.865 54.840 -0.227 0.000 1.003 48 L CB -1.861 39.908 42.059 -0.483 0.000 1.235 48 L HN 0.389 nan 8.230 nan 0.000 0.426 49 S N -1.563 114.131 115.700 -0.009 0.000 2.592 49 S HA 0.374 4.844 4.470 -0.000 0.000 0.271 49 S C 0.047 174.753 174.600 0.177 0.000 1.326 49 S CA -0.554 57.677 58.200 0.052 0.000 1.024 49 S CB -0.155 63.041 63.200 -0.007 0.000 0.921 49 S HN 0.684 nan 8.310 nan 0.000 0.527 50 H N 0.483 119.543 119.070 -0.015 0.000 2.722 50 H HA 0.449 5.005 4.556 -0.000 0.000 0.328 50 H C 1.509 176.842 175.328 0.008 0.000 1.067 50 H CA -0.048 56.006 56.048 0.010 0.000 1.447 50 H CB 0.718 30.491 29.762 0.019 0.000 1.469 50 H HN 1.096 nan 8.280 nan 0.000 0.544 51 G N 2.379 111.257 108.800 0.130 0.000 2.217 51 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.246 51 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.246 51 G C 0.557 175.485 174.900 0.047 0.000 0.990 51 G CA 0.146 45.290 45.100 0.074 0.000 0.627 51 G HN 0.794 nan 8.290 nan 0.000 0.522 52 S N 0.816 116.543 115.700 0.045 0.000 2.546 52 S HA 0.551 5.021 4.470 -0.000 0.000 0.290 52 S C 1.844 176.448 174.600 0.008 0.000 1.290 52 S CA 0.696 58.903 58.200 0.011 0.000 1.069 52 S CB 1.485 64.680 63.200 -0.008 0.000 0.846 52 S HN 1.868 nan 8.310 nan 0.000 0.495 53 A N 4.048 126.863 122.820 -0.008 0.000 1.892 53 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 53 A C 2.302 179.882 177.584 -0.006 0.000 1.188 53 A CA 1.985 54.019 52.037 -0.005 0.000 0.631 53 A CB -1.169 17.822 19.000 -0.015 0.000 0.822 53 A HN 0.986 nan 8.150 nan 0.000 0.447 54 Q N -0.609 119.153 119.800 -0.062 0.000 2.045 54 Q HA -0.284 4.055 4.340 -0.000 0.000 0.215 54 Q C 2.193 178.222 176.000 0.048 0.000 1.026 54 Q CA 2.553 58.282 55.803 -0.123 0.000 0.885 54 Q CB -0.974 27.576 28.738 -0.314 0.000 0.984 54 Q HN 0.537 nan 8.270 nan 0.000 0.414 55 V N 1.172 121.145 119.914 0.099 0.000 2.231 55 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 55 V C 2.383 178.584 176.094 0.178 0.000 1.054 55 V CA 2.370 64.791 62.300 0.201 0.000 1.015 55 V CB -0.773 31.147 31.823 0.161 0.000 0.638 55 V HN 0.414 nan 8.190 nan 0.000 0.444 56 K N 0.216 120.679 120.400 0.105 0.000 2.228 56 K HA -0.245 4.075 4.320 -0.000 0.000 0.205 56 K C 1.945 178.595 176.600 0.083 0.000 1.045 56 K CA 1.798 58.131 56.287 0.078 0.000 0.931 56 K CB -0.259 32.268 32.500 0.046 0.000 0.727 56 K HN 0.500 nan 8.250 nan 0.000 0.458 57 A N -0.718 122.162 122.820 0.101 0.000 1.956 57 A HA -0.069 4.251 4.320 -0.000 0.000 0.212 57 A C 1.801 179.481 177.584 0.160 0.000 1.188 57 A CA 1.062 53.158 52.037 0.099 0.000 0.675 57 A CB -0.530 18.512 19.000 0.070 0.000 0.845 57 A HN 0.545 nan 8.150 nan 0.000 0.455 58 H N -0.144 119.027 119.070 0.168 0.000 2.495 58 H HA 0.063 4.619 4.556 -0.000 0.000 0.287 58 H C 1.974 177.409 175.328 0.178 0.000 1.033 58 H CA 1.412 57.604 56.048 0.239 0.000 1.307 58 H CB -0.231 29.772 29.762 0.402 0.000 1.401 58 H HN 0.342 nan 8.280 nan 0.000 0.555 59 G N 0.121 109.007 108.800 0.142 0.000 2.418 59 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 59 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 59 G C 1.968 176.884 174.900 0.026 0.000 1.158 59 G CA 1.279 46.426 45.100 0.078 0.000 0.771 59 G HN 0.599 nan 8.290 nan 0.000 0.545 60 K N 0.939 121.353 120.400 0.025 0.000 2.103 60 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 60 K C 2.321 178.925 176.600 0.007 0.000 1.048 60 K CA 1.820 58.118 56.287 0.017 0.000 0.930 60 K CB -0.524 31.986 32.500 0.017 0.000 0.716 60 K HN 0.268 nan 8.250 nan 0.000 0.444 61 K N 0.204 120.584 120.400 -0.033 0.000 2.097 61 K HA -0.014 4.305 4.320 -0.000 0.000 0.205 61 K C 2.133 178.693 176.600 -0.067 0.000 1.050 61 K CA 1.346 57.599 56.287 -0.056 0.000 0.938 61 K CB -0.357 32.086 32.500 -0.094 0.000 0.718 61 K HN 0.282 nan 8.250 nan 0.000 0.442 62 V N 0.333 120.177 119.914 -0.117 0.000 2.591 62 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 62 V C 2.363 178.492 176.094 0.059 0.000 1.053 62 V CA 1.835 64.107 62.300 -0.046 0.000 1.068 62 V CB -0.631 31.159 31.823 -0.055 0.000 0.689 62 V HN 0.360 nan 8.190 nan 0.000 0.462 63 G N -0.017 108.839 108.800 0.093 0.000 2.394 63 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 63 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 63 G C 1.202 176.213 174.900 0.186 0.000 1.176 63 G CA 0.888 46.107 45.100 0.199 0.000 0.786 63 G HN 0.479 nan 8.290 nan 0.000 0.533 64 D N 1.320 121.784 120.400 0.107 0.000 2.084 64 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 64 D C 2.824 179.157 176.300 0.055 0.000 0.990 64 D CA 1.361 55.412 54.000 0.086 0.000 0.826 64 D CB -0.688 40.144 40.800 0.052 0.000 0.971 64 D HN 0.278 nan 8.370 nan 0.000 0.453 65 A N 0.404 123.245 122.820 0.035 0.000 2.084 65 A HA -0.116 4.203 4.320 -0.000 0.000 0.221 65 A C 1.929 179.512 177.584 -0.001 0.000 1.161 65 A CA 0.894 52.938 52.037 0.012 0.000 0.653 65 A CB -0.500 18.512 19.000 0.019 0.000 0.802 65 A HN 0.261 nan 8.150 nan 0.000 0.457 66 L N -0.573 120.657 121.223 0.011 0.000 2.928 66 L HA 0.126 4.466 4.340 -0.000 0.000 0.246 66 L C 1.052 177.768 176.870 -0.258 0.000 1.239 66 L CA 0.217 55.023 54.840 -0.056 0.000 1.035 66 L CB 0.068 42.121 42.059 -0.009 0.000 1.360 66 L HN 0.327 nan 8.230 nan 0.000 0.529 67 T N -1.326 113.166 114.554 -0.104 0.000 3.058 67 T HA 0.027 4.377 4.350 -0.000 0.000 0.247 67 T C 1.676 176.352 174.700 -0.039 0.000 0.987 67 T CA -0.202 61.827 62.100 -0.119 0.000 1.062 67 T CB 0.481 69.449 68.868 0.167 0.000 1.048 67 T HN 0.083 nan 8.240 nan 0.000 0.468 68 L N 2.596 123.826 121.223 0.012 0.000 1.933 68 L HA -0.110 4.230 4.340 -0.000 0.000 0.220 68 L C 2.688 179.607 176.870 0.082 0.000 1.078 68 L CA 2.712 57.571 54.840 0.032 0.000 0.773 68 L CB -1.454 40.568 42.059 -0.063 0.000 0.890 68 L HN 0.302 nan 8.230 nan 0.000 0.434 69 A N -0.379 122.450 122.820 0.015 0.000 1.997 69 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 69 A C 2.105 179.790 177.584 0.169 0.000 1.172 69 A CA 2.346 54.428 52.037 0.076 0.000 0.645 69 A CB -1.210 17.808 19.000 0.031 0.000 0.813 69 A HN 0.628 nan 8.150 nan 0.000 0.454 70 V N -2.750 117.202 119.914 0.063 0.000 3.630 70 V HA 0.448 4.568 4.120 -0.000 0.000 0.273 70 V C 1.142 177.190 176.094 -0.076 0.000 1.248 70 V CA 1.290 63.528 62.300 -0.103 0.000 1.170 70 V CB -0.329 31.093 31.823 -0.668 0.000 0.899 70 V HN 0.502 nan 8.190 nan 0.000 0.457 71 G N -0.723 108.113 108.800 0.060 0.000 3.839 71 G HA2 0.294 4.254 3.960 -0.000 0.000 0.286 71 G HA3 0.294 4.254 3.960 -0.000 0.000 0.286 71 G C 0.083 174.922 174.900 -0.101 0.000 1.005 71 G CA -0.020 45.090 45.100 0.017 0.000 0.824 71 G HN 0.647 nan 8.290 nan 0.000 0.489 72 H N -0.139 118.933 119.070 0.004 0.000 2.865 72 H HA 0.274 4.830 4.556 -0.000 0.000 0.247 72 H C 1.956 177.296 175.328 0.019 0.000 1.181 72 H CA -0.496 55.558 56.048 0.010 0.000 0.975 72 H CB 0.289 30.055 29.762 0.006 0.000 1.899 72 H HN 0.122 nan 8.280 nan 0.000 0.651 73 L N -0.047 121.230 121.223 0.089 0.000 2.283 73 L HA -0.225 4.115 4.340 -0.000 0.000 0.217 73 L C 1.088 177.991 176.870 0.055 0.000 1.104 73 L CA 1.323 56.215 54.840 0.087 0.000 0.772 73 L CB -0.075 42.025 42.059 0.068 0.000 0.899 73 L HN 0.308 nan 8.230 nan 0.000 0.439 74 D N 0.296 120.716 120.400 0.033 0.000 2.363 74 D HA 0.056 4.696 4.640 -0.000 0.000 0.226 74 D C 0.458 176.773 176.300 0.025 0.000 1.020 74 D CA 1.098 55.110 54.000 0.020 0.000 0.892 74 D CB 0.125 40.926 40.800 0.002 0.000 0.900 74 D HN 0.540 nan 8.370 nan 0.000 0.531 75 D N -1.254 119.171 120.400 0.042 0.000 2.362 75 D HA 0.434 5.074 4.640 -0.000 0.000 0.232 75 D C 1.167 177.487 176.300 0.034 0.000 1.329 75 D CA 0.241 54.260 54.000 0.032 0.000 0.944 75 D CB -0.393 40.428 40.800 0.035 0.000 1.471 75 D HN 0.103 nan 8.370 nan 0.000 0.533 76 L N 0.093 121.322 121.223 0.011 0.000 2.109 76 L HA 0.307 4.647 4.340 -0.000 0.000 0.207 76 L C 0.545 177.396 176.870 -0.032 0.000 1.086 76 L CA 2.241 57.073 54.840 -0.012 0.000 0.760 76 L CB -1.830 40.204 42.059 -0.042 0.000 0.910 76 L HN 0.485 nan 8.230 nan 0.000 0.437 77 P HA -0.138 nan 4.420 nan 0.000 0.216 77 P C 1.943 179.226 177.300 -0.028 0.000 1.153 77 P CA 1.822 64.901 63.100 -0.036 0.000 0.858 77 P CB -0.357 31.325 31.700 -0.030 0.000 0.789 78 G N 0.355 109.147 108.800 -0.013 0.000 2.575 78 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 78 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 78 G C 1.714 176.597 174.900 -0.029 0.000 1.262 78 G CA 1.199 46.294 45.100 -0.009 0.000 0.807 78 G HN 0.305 nan 8.290 nan 0.000 0.567 79 A N 0.058 122.853 122.820 -0.041 0.000 1.997 79 A HA 0.013 4.333 4.320 -0.000 0.000 0.221 79 A C 2.204 179.718 177.584 -0.116 0.000 1.172 79 A CA 1.667 53.622 52.037 -0.137 0.000 0.645 79 A CB -0.349 18.496 19.000 -0.258 0.000 0.813 79 A HN 0.411 nan 8.150 nan 0.000 0.454 80 L N -1.257 119.923 121.223 -0.072 0.000 2.808 80 L HA 0.133 4.473 4.340 -0.000 0.000 0.246 80 L C 2.138 178.992 176.870 -0.025 0.000 1.153 80 L CA 0.518 55.328 54.840 -0.050 0.000 0.956 80 L CB 0.023 42.050 42.059 -0.054 0.000 1.270 80 L HN 0.371 nan 8.230 nan 0.000 0.528 81 S N 1.991 117.675 115.700 -0.027 0.000 2.390 81 S HA -0.318 4.152 4.470 -0.000 0.000 0.234 81 S C 1.848 176.451 174.600 0.004 0.000 1.063 81 S CA 2.607 60.798 58.200 -0.016 0.000 1.108 81 S CB -0.244 62.944 63.200 -0.019 0.000 0.975 81 S HN 0.726 nan 8.310 nan 0.000 0.442 82 D N 1.702 122.107 120.400 0.008 0.000 2.116 82 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 82 D C 2.049 178.387 176.300 0.064 0.000 0.998 82 D CA 1.608 55.624 54.000 0.027 0.000 0.836 82 D CB -1.123 39.690 40.800 0.022 0.000 0.951 82 D HN 0.554 nan 8.370 nan 0.000 0.449 83 L N 0.354 121.626 121.223 0.081 0.000 2.353 83 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 83 L C 2.453 179.442 176.870 0.198 0.000 1.133 83 L CA 0.930 55.875 54.840 0.174 0.000 0.798 83 L CB -0.350 41.788 42.059 0.131 0.000 0.922 83 L HN 0.039 nan 8.230 nan 0.000 0.445 84 S N -0.220 115.529 115.700 0.082 0.000 2.377 84 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 84 S C 1.636 176.284 174.600 0.079 0.000 1.030 84 S CA 0.923 59.152 58.200 0.049 0.000 0.970 84 S CB -0.273 62.920 63.200 -0.012 0.000 0.830 84 S HN 0.393 nan 8.310 nan 0.000 0.473 85 N N 0.863 119.604 118.700 0.068 0.000 2.571 85 N HA 0.068 4.808 4.740 -0.000 0.000 0.189 85 N C 1.146 176.724 175.510 0.113 0.000 1.154 85 N CA 0.168 53.265 53.050 0.078 0.000 0.907 85 N CB -0.065 38.440 38.487 0.030 0.000 0.977 85 N HN 0.266 nan 8.380 nan 0.000 0.449 86 L N -1.121 120.170 121.223 0.114 0.000 2.356 86 L HA 0.249 4.589 4.340 -0.000 0.000 0.193 86 L C 1.269 178.140 176.870 0.002 0.000 1.087 86 L CA 1.510 56.379 54.840 0.048 0.000 0.817 86 L CB -0.677 41.393 42.059 0.018 0.000 1.035 86 L HN 0.100 nan 8.230 nan 0.000 0.482 87 H N -0.528 118.582 119.070 0.067 0.000 2.495 87 H HA 0.238 4.794 4.556 -0.000 0.000 0.287 87 H C 1.780 177.143 175.328 0.058 0.000 1.033 87 H CA 1.104 57.202 56.048 0.082 0.000 1.307 87 H CB -0.043 29.831 29.762 0.187 0.000 1.401 87 H HN 0.495 nan 8.280 nan 0.000 0.555 88 A N -0.509 122.403 122.820 0.154 0.000 1.963 88 A HA 0.009 4.329 4.320 -0.000 0.000 0.211 88 A C 1.889 179.537 177.584 0.107 0.000 1.380 88 A CA 0.714 52.810 52.037 0.098 0.000 0.690 88 A CB -0.527 18.508 19.000 0.059 0.000 1.060 88 A HN 0.395 nan 8.150 nan 0.000 0.498 89 H N 0.177 119.259 119.070 0.021 0.000 2.267 89 H HA 0.035 4.591 4.556 0.000 0.000 0.302 89 H C 2.418 177.751 175.328 0.008 0.000 1.056 89 H CA 3.406 59.461 56.048 0.011 0.000 1.269 89 H CB -0.318 29.447 29.762 0.005 0.000 1.385 89 H HN 0.342 nan 8.280 nan 0.000 0.501 90 K N 0.980 121.383 120.400 0.005 0.000 2.020 90 K HA -0.078 4.242 4.320 -0.000 0.000 0.212 90 K C 2.549 179.100 176.600 -0.081 0.000 1.050 90 K CA 1.972 58.217 56.287 -0.070 0.000 0.929 90 K CB -1.175 31.318 32.500 -0.010 0.000 0.714 90 K HN 0.415 nan 8.250 nan 0.000 0.443 91 L N -1.641 119.555 121.223 -0.046 0.000 2.202 91 L HA 0.103 4.443 4.340 -0.000 0.000 0.205 91 L C 0.262 177.156 176.870 0.040 0.000 1.083 91 L CA -0.066 54.758 54.840 -0.026 0.000 0.790 91 L CB 0.138 42.155 42.059 -0.069 0.000 0.942 91 L HN 0.403 nan 8.230 nan 0.000 0.452 92 R N 0.243 120.775 120.500 0.053 0.000 3.246 92 R HA -0.096 4.244 4.340 -0.000 0.000 0.260 92 R C -0.876 175.537 176.300 0.188 0.000 1.034 92 R CA 0.105 56.256 56.100 0.085 0.000 0.691 92 R CB -2.653 27.674 30.300 0.045 0.000 1.186 92 R HN 0.093 nan 8.270 nan 0.000 0.416 93 V N 1.172 121.195 119.914 0.182 0.000 2.455 93 V HA 0.084 4.204 4.120 -0.000 0.000 0.273 93 V C 1.250 177.442 176.094 0.165 0.000 1.045 93 V CA -0.578 61.821 62.300 0.166 0.000 0.976 93 V CB 1.438 33.285 31.823 0.040 0.000 0.993 93 V HN 0.159 nan 8.190 nan 0.000 0.475 94 D N 8.173 128.703 120.400 0.217 0.000 2.531 94 D HA 0.002 4.641 4.640 -0.000 0.000 0.239 94 D C -0.986 175.397 176.300 0.137 0.000 1.144 94 D CA -1.147 52.953 54.000 0.166 0.000 0.869 94 D CB 1.741 42.665 40.800 0.207 0.000 1.160 94 D HN 0.311 nan 8.370 nan 0.000 0.484 95 P HA -0.203 nan 4.420 nan 0.000 0.217 95 P C 1.498 178.853 177.300 0.092 0.000 1.148 95 P CA 0.598 63.717 63.100 0.031 0.000 0.834 95 P CB 0.228 31.914 31.700 -0.023 0.000 0.783 96 V N 0.046 120.008 119.914 0.080 0.000 2.970 96 V HA -0.111 4.009 4.120 -0.000 0.000 0.260 96 V C 1.945 178.063 176.094 0.038 0.000 1.100 96 V CA 1.559 63.894 62.300 0.057 0.000 1.122 96 V CB -1.210 30.642 31.823 0.048 0.000 0.721 96 V HN 0.030 nan 8.190 nan 0.000 0.483 97 N N 0.057 118.792 118.700 0.059 0.000 2.331 97 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 97 N C 1.483 176.908 175.510 -0.142 0.000 1.019 97 N CA 1.345 54.353 53.050 -0.069 0.000 0.881 97 N CB -0.350 38.045 38.487 -0.154 0.000 0.972 97 N HN 0.536 nan 8.380 nan 0.000 0.435 98 F N 1.706 121.570 119.950 -0.143 0.000 2.408 98 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 98 F C 2.081 177.809 175.800 -0.121 0.000 1.090 98 F CA 0.856 58.774 58.000 -0.136 0.000 1.427 98 F CB 0.066 38.989 39.000 -0.129 0.000 1.070 98 F HN -0.027 nan 8.300 nan 0.000 0.549 99 K N -0.326 120.083 120.400 0.014 0.000 2.262 99 K HA 0.067 4.387 4.320 -0.000 0.000 0.200 99 K C 1.859 178.381 176.600 -0.130 0.000 1.049 99 K CA 0.608 56.879 56.287 -0.026 0.000 0.979 99 K CB 0.027 32.514 32.500 -0.021 0.000 0.773 99 K HN 0.298 nan 8.250 nan 0.000 0.474 100 L N 0.490 121.530 121.223 -0.305 0.000 2.162 100 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 100 L C 2.204 178.842 176.870 -0.386 0.000 1.086 100 L CA 0.274 54.738 54.840 -0.626 0.000 0.778 100 L CB -0.353 41.112 42.059 -0.990 0.000 0.928 100 L HN 0.131 nan 8.230 nan 0.000 0.446 101 L N 0.119 121.158 121.223 -0.307 0.000 2.027 101 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 101 L C 2.591 179.381 176.870 -0.133 0.000 1.074 101 L CA 1.779 56.469 54.840 -0.251 0.000 0.745 101 L CB -0.890 40.964 42.059 -0.342 0.000 0.898 101 L HN 0.135 nan 8.230 nan 0.000 0.433 102 S N -1.416 114.241 115.700 -0.071 0.000 2.399 102 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 102 S C 1.869 176.504 174.600 0.057 0.000 1.022 102 S CA 1.289 59.502 58.200 0.022 0.000 0.983 102 S CB -0.437 62.800 63.200 0.061 0.000 0.803 102 S HN 0.673 nan 8.310 nan 0.000 0.480 103 H N 0.366 119.410 119.070 -0.045 0.000 2.372 103 H HA 0.073 4.629 4.556 -0.000 0.000 0.301 103 H C 2.063 177.387 175.328 -0.007 0.000 1.065 103 H CA 1.379 57.425 56.048 -0.003 0.000 1.364 103 H CB -0.734 29.025 29.762 -0.005 0.000 1.406 103 H HN 0.324 nan 8.280 nan 0.000 0.521 104 C N -0.065 119.089 119.300 -0.243 0.000 2.440 104 C HA -0.023 4.436 4.460 -0.000 0.000 0.278 104 C C 2.791 177.664 174.990 -0.195 0.000 1.295 104 C CA 0.760 59.635 59.018 -0.238 0.000 1.738 104 C CB -1.115 26.546 27.740 -0.132 0.000 1.987 104 C HN 0.592 nan 8.230 nan 0.000 0.492 105 L N 0.482 121.631 121.223 -0.122 0.000 2.005 105 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 105 L C 2.370 179.159 176.870 -0.135 0.000 1.072 105 L CA 1.807 56.608 54.840 -0.065 0.000 0.744 105 L CB -0.695 41.390 42.059 0.043 0.000 0.895 105 L HN 0.280 nan 8.230 nan 0.000 0.433 106 L N -1.279 119.873 121.223 -0.117 0.000 2.079 106 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 106 L C 2.472 179.073 176.870 -0.449 0.000 1.081 106 L CA 1.462 56.188 54.840 -0.189 0.000 0.752 106 L CB -0.665 41.418 42.059 0.040 0.000 0.896 106 L HN 0.289 nan 8.230 nan 0.000 0.433 107 S N -0.895 114.567 115.700 -0.398 0.000 2.368 107 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 107 S C 1.970 176.344 174.600 -0.376 0.000 1.030 107 S CA 1.798 59.766 58.200 -0.388 0.000 0.999 107 S CB -0.302 62.670 63.200 -0.381 0.000 0.844 107 S HN 0.450 nan 8.310 nan 0.000 0.459 108 T N 3.194 117.555 114.554 -0.322 0.000 2.674 108 T HA -0.010 4.340 4.350 -0.000 0.000 0.265 108 T C 1.808 176.261 174.700 -0.411 0.000 1.039 108 T CA 1.159 63.094 62.100 -0.275 0.000 1.150 108 T CB -0.605 68.150 68.868 -0.188 0.000 0.864 108 T HN 0.230 nan 8.240 nan 0.000 0.427 109 L N 0.921 121.826 121.223 -0.531 0.000 2.013 109 L HA -0.200 4.139 4.340 -0.000 0.000 0.212 109 L C 3.046 179.529 176.870 -0.645 0.000 1.073 109 L CA 1.521 55.987 54.840 -0.623 0.000 0.753 109 L CB -0.763 40.992 42.059 -0.507 0.000 0.890 109 L HN 0.260 nan 8.230 nan 0.000 0.432 110 A N -0.614 121.634 122.820 -0.952 0.000 1.978 110 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 110 A C 2.330 179.696 177.584 -0.364 0.000 1.170 110 A CA 1.724 53.330 52.037 -0.719 0.000 0.636 110 A CB -0.738 17.818 19.000 -0.739 0.000 0.810 110 A HN 0.234 nan 8.150 nan 0.000 0.448 111 V N -0.782 118.904 119.914 -0.381 0.000 2.427 111 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 111 V C 2.192 178.013 176.094 -0.454 0.000 1.051 111 V CA 1.967 64.043 62.300 -0.373 0.000 1.048 111 V CB -0.805 30.781 31.823 -0.395 0.000 0.666 111 V HN 0.695 nan 8.190 nan 0.000 0.456 112 H N -1.389 117.485 119.070 -0.327 0.000 2.639 112 H HA 0.329 4.884 4.556 -0.000 0.000 0.267 112 H C 0.843 176.046 175.328 -0.208 0.000 0.958 112 H CA 0.362 56.248 56.048 -0.269 0.000 1.221 112 H CB 0.752 30.296 29.762 -0.364 0.000 1.446 112 H HN 0.296 nan 8.280 nan 0.000 0.512 113 L N 3.183 124.330 121.223 -0.126 0.000 2.935 113 L HA 0.179 4.519 4.340 -0.000 0.000 0.243 113 L C -1.588 175.276 176.870 -0.010 0.000 1.313 113 L CA -1.254 53.553 54.840 -0.055 0.000 0.969 113 L CB 0.918 42.948 42.059 -0.048 0.000 1.320 113 L HN -0.023 nan 8.230 nan 0.000 0.511 114 P HA -0.187 nan 4.420 nan 0.000 0.215 114 P C 0.749 178.081 177.300 0.053 0.000 1.157 114 P CA 1.616 64.720 63.100 0.007 0.000 0.868 114 P CB 0.248 31.933 31.700 -0.025 0.000 0.788 115 N N -0.675 118.046 118.700 0.035 0.000 2.494 115 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 115 N C 0.944 176.483 175.510 0.047 0.000 1.076 115 N CA 0.806 53.878 53.050 0.036 0.000 0.908 115 N CB -0.219 38.281 38.487 0.020 0.000 0.967 115 N HN 0.247 nan 8.380 nan 0.000 0.449 116 D N -0.448 119.994 120.400 0.069 0.000 2.323 116 D HA 0.007 4.646 4.640 -0.000 0.000 0.218 116 D C -0.034 176.335 176.300 0.115 0.000 0.973 116 D CA 0.152 54.197 54.000 0.075 0.000 0.890 116 D CB 0.063 40.904 40.800 0.068 0.000 1.011 116 D HN 0.093 nan 8.370 nan 0.000 0.499 117 F N 3.114 123.053 119.950 -0.018 0.000 2.591 117 F HA 0.075 4.601 4.527 -0.000 0.000 0.378 117 F C 0.806 176.616 175.800 0.017 0.000 1.181 117 F CA -0.302 57.691 58.000 -0.012 0.000 1.340 117 F CB -1.189 37.776 39.000 -0.058 0.000 1.749 117 F HN -0.173 nan 8.300 nan 0.000 0.662 118 T N 0.905 115.389 114.554 -0.116 0.000 2.754 118 T HA 0.219 4.569 4.350 -0.000 0.000 0.286 118 T C -1.524 173.069 174.700 -0.179 0.000 0.997 118 T CA -1.362 60.676 62.100 -0.103 0.000 0.982 118 T CB 0.858 69.696 68.868 -0.050 0.000 1.027 118 T HN 0.069 nan 8.240 nan 0.000 0.529 119 P HA -0.001 nan 4.420 nan 0.000 0.213 119 P C 1.824 179.061 177.300 -0.105 0.000 1.170 119 P CA 1.606 64.661 63.100 -0.075 0.000 0.893 119 P CB -0.496 31.176 31.700 -0.046 0.000 0.784 120 A N -0.664 122.110 122.820 -0.077 0.000 1.948 120 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 120 A C 2.327 179.873 177.584 -0.064 0.000 1.177 120 A CA 2.101 54.100 52.037 -0.063 0.000 0.636 120 A CB -1.778 17.199 19.000 -0.039 0.000 0.815 120 A HN 0.057 nan 8.150 nan 0.000 0.449 121 V N -0.804 119.060 119.914 -0.083 0.000 2.302 121 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 121 V C 2.487 178.511 176.094 -0.116 0.000 1.036 121 V CA 2.068 64.322 62.300 -0.076 0.000 1.020 121 V CB -1.012 30.769 31.823 -0.070 0.000 0.657 121 V HN 0.823 nan 8.190 nan 0.000 0.453 122 H N 1.468 120.259 119.070 -0.464 0.000 2.394 122 H HA -0.202 4.354 4.556 -0.000 0.000 0.297 122 H C 2.050 177.281 175.328 -0.162 0.000 1.113 122 H CA 2.015 57.720 56.048 -0.571 0.000 1.277 122 H CB -0.473 28.893 29.762 -0.660 0.000 1.370 122 H HN 0.354 nan 8.280 nan 0.000 0.506 123 A N 0.068 122.797 122.820 -0.151 0.000 1.824 123 A HA -0.191 4.128 4.320 -0.000 0.000 0.215 123 A C 2.783 180.367 177.584 -0.001 0.000 1.209 123 A CA 2.306 54.258 52.037 -0.141 0.000 0.614 123 A CB -1.246 17.684 19.000 -0.116 0.000 0.852 123 A HN 0.545 nan 8.150 nan 0.000 0.447 124 S N -0.060 115.652 115.700 0.020 0.000 2.380 124 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 124 S C 1.780 176.474 174.600 0.157 0.000 1.050 124 S CA 1.909 60.152 58.200 0.072 0.000 1.100 124 S CB -0.696 62.536 63.200 0.052 0.000 0.984 124 S HN 0.342 nan 8.310 nan 0.000 0.434 125 L N 2.088 123.427 121.223 0.192 0.000 2.129 125 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 125 L C 2.264 179.342 176.870 0.346 0.000 1.087 125 L CA 1.678 56.706 54.840 0.314 0.000 0.757 125 L CB -0.860 41.419 42.059 0.366 0.000 0.896 125 L HN 0.377 nan 8.230 nan 0.000 0.434 126 D N -0.371 120.188 120.400 0.264 0.000 2.097 126 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 126 D C 2.007 178.393 176.300 0.143 0.000 0.984 126 D CA 1.130 55.256 54.000 0.209 0.000 0.826 126 D CB 0.289 41.191 40.800 0.169 0.000 0.973 126 D HN 0.330 nan 8.370 nan 0.000 0.460 127 K N -0.176 120.297 120.400 0.122 0.000 2.032 127 K HA -0.166 4.153 4.320 -0.000 0.000 0.209 127 K C 2.200 178.861 176.600 0.101 0.000 1.048 127 K CA 1.211 57.550 56.287 0.086 0.000 0.927 127 K CB -0.500 32.042 32.500 0.070 0.000 0.712 127 K HN 0.156 nan 8.250 nan 0.000 0.441 128 F N 1.832 121.799 119.950 0.029 0.000 2.120 128 F HA -0.186 4.341 4.527 -0.001 0.000 0.300 128 F C 1.664 177.470 175.800 0.011 0.000 1.095 128 F CA 1.434 59.441 58.000 0.012 0.000 1.249 128 F CB -0.176 38.832 39.000 0.013 0.000 0.995 128 F HN -0.096 nan 8.300 nan 0.000 0.480 129 L N -0.898 120.283 121.223 -0.070 0.000 2.291 129 L HA -0.125 4.215 4.340 -0.000 0.000 0.214 129 L C 2.518 179.310 176.870 -0.130 0.000 1.120 129 L CA 0.817 55.560 54.840 -0.161 0.000 0.799 129 L CB -0.656 41.459 42.059 0.093 0.000 0.925 129 L HN 0.138 nan 8.230 nan 0.000 0.446 130 S N -0.911 114.743 115.700 -0.077 0.000 2.371 130 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 130 S C 2.220 176.744 174.600 -0.127 0.000 1.029 130 S CA 1.316 59.477 58.200 -0.065 0.000 0.978 130 S CB 0.104 63.289 63.200 -0.025 0.000 0.833 130 S HN 0.348 nan 8.310 nan 0.000 0.466 131 S N 1.099 116.700 115.700 -0.164 0.000 2.355 131 S HA -0.064 4.406 4.470 -0.000 0.000 0.222 131 S C 1.990 176.448 174.600 -0.236 0.000 1.031 131 S CA 1.201 59.297 58.200 -0.173 0.000 0.993 131 S CB -0.399 62.715 63.200 -0.142 0.000 0.859 131 S HN 0.351 nan 8.310 nan 0.000 0.453 132 V N 1.845 121.537 119.914 -0.369 0.000 2.392 132 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 132 V C 2.379 178.328 176.094 -0.241 0.000 1.059 132 V CA 1.816 63.913 62.300 -0.338 0.000 1.051 132 V CB -0.984 30.562 31.823 -0.461 0.000 0.658 132 V HN 0.408 nan 8.190 nan 0.000 0.455 133 S N -0.117 115.460 115.700 -0.207 0.000 2.356 133 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 133 S C 2.101 176.450 174.600 -0.418 0.000 1.032 133 S CA 1.970 60.002 58.200 -0.279 0.000 1.005 133 S CB -0.456 62.676 63.200 -0.112 0.000 0.867 133 S HN 0.715 nan 8.310 nan 0.000 0.449 134 T N 2.484 116.880 114.554 -0.263 0.000 2.622 134 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 134 T C 1.989 176.555 174.700 -0.223 0.000 1.047 134 T CA 1.610 63.579 62.100 -0.218 0.000 1.159 134 T CB -0.755 68.027 68.868 -0.144 0.000 0.863 134 T HN 0.195 nan 8.240 nan 0.000 0.422 135 V N 1.981 121.780 119.914 -0.193 0.000 2.250 135 V HA -0.187 3.932 4.120 -0.000 0.000 0.250 135 V C 2.491 178.474 176.094 -0.186 0.000 1.060 135 V CA 1.711 63.916 62.300 -0.158 0.000 1.030 135 V CB -0.899 30.844 31.823 -0.132 0.000 0.643 135 V HN 0.473 nan 8.190 nan 0.000 0.445 136 L N 0.780 121.845 121.223 -0.264 0.000 2.549 136 L HA -0.086 4.254 4.340 -0.000 0.000 0.230 136 L C 1.795 178.442 176.870 -0.371 0.000 1.162 136 L CA 1.610 56.268 54.840 -0.304 0.000 0.834 136 L CB -0.956 40.872 42.059 -0.384 0.000 0.947 136 L HN 0.632 nan 8.230 nan 0.000 0.452 137 T N -5.722 108.607 114.554 -0.374 0.000 3.266 137 T HA 0.187 4.537 4.350 -0.000 0.000 0.278 137 T C 0.541 175.147 174.700 -0.156 0.000 1.010 137 T CA -0.335 61.591 62.100 -0.290 0.000 0.909 137 T CB 0.264 68.921 68.868 -0.351 0.000 1.122 137 T HN -0.026 nan 8.240 nan 0.000 0.536 138 S N 2.734 118.363 115.700 -0.119 0.000 3.158 138 S HA 0.400 4.870 4.470 -0.000 0.000 0.215 138 S C 0.010 174.584 174.600 -0.043 0.000 1.359 138 S CA -0.887 57.268 58.200 -0.075 0.000 0.974 138 S CB 0.009 63.165 63.200 -0.073 0.000 1.336 138 S HN 0.435 nan 8.310 nan 0.000 0.488 139 K N 0.000 120.385 120.400 -0.025 0.000 2.780 139 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 139 K CA 0.000 56.292 56.287 0.008 0.000 0.838 139 K CB 0.000 32.506 32.500 0.010 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543