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 1xzp_1_B DATA FIRST_RESID -12 DATA SEQUENCE HWGSPNSSSV DKLMDTIVAV ATPPGKGAIA ILRLSGPDSW KIVQKHLRTR DATA SEQUENCE SKIVPRKAIH GWIHENGEDV DEVVVVFYKS PKSYTGEDMV EVMCHGGPLV DATA SEQUENCE VKKLLDLFLK SGARMAEPGE FTKRAFLNGK M 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 -12 H HA 0.000 nan 4.556 nan 0.000 0.296 -12 H C 0.000 175.332 175.328 0.007 0.000 0.993 -12 H CA 0.000 56.053 56.048 0.007 0.000 1.023 -12 H CB 0.000 29.766 29.762 0.007 0.000 1.292 -11 W N 0.138 121.442 121.300 0.007 0.000 1.462 -11 W HA 0.327 4.986 4.660 -0.001 0.000 0.325 -11 W C 2.103 178.626 176.519 0.007 0.000 1.541 -11 W CA 1.201 58.550 57.345 0.006 0.000 1.851 -11 W CB -0.936 28.527 29.460 0.006 0.000 1.566 -11 W HN 1.076 nan 8.180 nan 0.000 0.900 -10 G N -0.633 108.171 108.800 0.007 0.000 2.880 -10 G HA2 0.409 4.368 3.960 -0.001 0.000 0.209 -10 G HA3 0.409 4.368 3.960 -0.001 0.000 0.209 -10 G C 0.681 175.586 174.900 0.008 0.000 1.157 -10 G CA 1.390 46.494 45.100 0.007 0.000 0.779 -10 G HN 1.862 nan 8.290 nan 0.000 0.539 -9 S N 0.102 115.807 115.700 0.008 0.000 2.259 -9 S HA 0.814 5.284 4.470 -0.001 0.000 0.181 -9 S C -1.455 173.151 174.600 0.010 0.000 1.589 -9 S CA -0.341 57.865 58.200 0.009 0.000 1.234 -9 S CB 0.733 63.938 63.200 0.009 0.000 1.119 -9 S HN 0.711 nan 8.310 nan 0.000 0.458 -8 P HA 0.890 nan 4.420 nan 0.000 0.369 -8 P C -2.036 175.272 177.300 0.013 0.000 1.194 -8 P CA 0.229 63.336 63.100 0.012 0.000 1.587 -8 P CB 0.858 32.564 31.700 0.010 0.000 2.990 -7 N N -0.155 118.553 118.700 0.014 0.000 2.225 -7 N HA 0.801 5.540 4.740 -0.001 0.000 0.298 -7 N C -0.221 175.298 175.510 0.015 0.000 1.076 -7 N CA 0.324 53.383 53.050 0.016 0.000 0.792 -7 N CB 2.009 40.508 38.487 0.020 0.000 1.498 -7 N HN 1.134 nan 8.380 nan 0.000 0.474 -6 S N -0.524 115.185 115.700 0.014 0.000 2.503 -6 S HA 0.860 5.330 4.470 -0.001 0.000 0.301 -6 S C -0.209 174.399 174.600 0.014 0.000 1.087 -6 S CA -0.187 58.021 58.200 0.013 0.000 1.042 -6 S CB 0.965 64.171 63.200 0.010 0.000 1.043 -6 S HN 1.706 nan 8.310 nan 0.000 0.489 -5 S N 0.802 116.510 115.700 0.013 0.000 2.546 -5 S HA 0.689 5.159 4.470 -0.001 0.000 0.274 -5 S C -0.398 174.207 174.600 0.010 0.000 1.121 -5 S CA -0.724 57.484 58.200 0.013 0.000 0.887 -5 S CB 1.390 64.601 63.200 0.017 0.000 1.094 -5 S HN 1.013 nan 8.310 nan 0.000 0.474 -4 S N 0.536 116.242 115.700 0.008 0.000 2.576 -4 S HA 0.298 4.767 4.470 -0.001 0.000 0.276 -4 S C 1.004 175.607 174.600 0.004 0.000 1.339 -4 S CA -0.128 58.075 58.200 0.005 0.000 1.039 -4 S CB 0.416 63.617 63.200 0.002 0.000 0.902 -4 S HN 1.661 nan 8.310 nan 0.000 0.516 -3 V N 0.743 120.659 119.914 0.002 0.000 3.621 -3 V HA 0.412 4.532 4.120 -0.001 0.000 0.285 -3 V C 0.371 176.464 176.094 -0.001 0.000 1.346 -3 V CA 0.282 62.583 62.300 0.002 0.000 1.104 -3 V CB -0.136 31.688 31.823 0.001 0.000 0.913 -3 V HN 0.706 nan 8.190 nan 0.000 0.432 -2 D N 1.019 121.418 120.400 -0.003 0.000 2.358 -2 D HA 0.189 4.829 4.640 -0.001 0.000 0.224 -2 D C 0.364 176.659 176.300 -0.008 0.000 1.123 -2 D CA 0.074 54.070 54.000 -0.006 0.000 0.833 -2 D CB 0.284 41.079 40.800 -0.008 0.000 0.946 -2 D HN 0.509 nan 8.370 nan 0.000 0.505 -1 K N 0.911 121.308 120.400 -0.005 0.000 2.447 -1 K HA 0.119 4.439 4.320 -0.001 0.000 0.281 -1 K C 1.534 178.128 176.600 -0.011 0.000 1.031 -1 K CA -0.124 56.159 56.287 -0.007 0.000 1.019 -1 K CB 1.458 33.957 32.500 -0.001 0.000 0.918 -1 K HN -0.010 nan 8.250 nan 0.000 0.476 0 L N 2.276 123.490 121.223 -0.016 0.000 2.056 0 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 0 L C 0.852 177.710 176.870 -0.021 0.000 1.078 0 L CA 1.096 55.924 54.840 -0.020 0.000 0.749 0 L CB -0.185 41.858 42.059 -0.026 0.000 0.901 0 L HN 0.622 nan 8.230 nan 0.000 0.433 1 M N -1.756 117.832 119.600 -0.020 0.000 2.745 1 M HA 0.389 4.869 4.480 -0.001 0.000 0.290 1 M C -1.162 175.129 176.300 -0.015 0.000 1.262 1 M CA -0.917 54.370 55.300 -0.022 0.000 0.795 1 M CB 1.126 33.709 32.600 -0.029 0.000 1.758 1 M HN -0.248 nan 8.290 nan 0.000 0.461 2 D N 0.918 121.306 120.400 -0.019 0.000 2.253 2 D HA 0.441 5.080 4.640 -0.001 0.000 0.249 2 D C -0.547 175.746 176.300 -0.011 0.000 1.049 2 D CA 0.154 54.147 54.000 -0.012 0.000 0.929 2 D CB 1.242 42.032 40.800 -0.017 0.000 1.176 2 D HN 0.367 nan 8.370 nan 0.000 0.437 3 T N 1.645 116.203 114.554 0.007 0.000 2.743 3 T HA 0.461 4.811 4.350 -0.001 0.000 0.293 3 T C 0.474 175.180 174.700 0.010 0.000 0.945 3 T CA -0.503 61.608 62.100 0.020 0.000 1.030 3 T CB 0.141 69.035 68.868 0.044 0.000 0.912 3 T HN 0.226 nan 8.240 nan 0.000 0.483 4 I N 1.068 121.631 120.570 -0.011 0.000 2.607 4 I HA 0.916 5.086 4.170 -0.001 0.000 0.305 4 I C -0.602 175.561 176.117 0.076 0.000 0.995 4 I CA -1.123 60.159 61.300 -0.031 0.000 1.148 4 I CB 1.695 39.574 38.000 -0.201 0.000 1.323 4 I HN 0.352 nan 8.210 nan 0.000 0.461 5 V N 3.922 123.906 119.914 0.116 0.000 3.078 5 V HA 1.003 5.122 4.120 -0.001 0.000 0.311 5 V C -0.911 175.324 176.094 0.234 0.000 1.138 5 V CA 0.065 62.484 62.300 0.200 0.000 1.007 5 V CB 1.923 33.830 31.823 0.140 0.000 1.045 5 V HN 1.351 nan 8.190 nan 0.000 0.432 6 A N 3.572 126.540 122.820 0.247 0.000 2.590 6 A HA 0.670 4.989 4.320 -0.001 0.000 0.294 6 A C -1.468 176.174 177.584 0.097 0.000 1.046 6 A CA -0.329 51.824 52.037 0.194 0.000 0.684 6 A CB 1.367 20.551 19.000 0.306 0.000 1.279 6 A HN 1.266 nan 8.150 nan 0.000 0.415 7 V N 1.753 121.706 119.914 0.064 0.000 2.455 7 V HA 0.423 4.543 4.120 -0.001 0.000 0.273 7 V C 1.377 177.459 176.094 -0.020 0.000 1.045 7 V CA 0.773 63.084 62.300 0.018 0.000 0.976 7 V CB 0.862 32.696 31.823 0.019 0.000 0.993 7 V HN 1.464 nan 8.190 nan 0.000 0.475 8 A N 4.021 126.796 122.820 -0.076 0.000 2.218 8 A HA 0.184 4.503 4.320 -0.001 0.000 0.209 8 A C 1.157 178.687 177.584 -0.090 0.000 1.168 8 A CA 0.647 52.611 52.037 -0.123 0.000 0.804 8 A CB -0.193 18.677 19.000 -0.217 0.000 0.834 8 A HN 0.793 nan 8.150 nan 0.000 0.482 9 T N -1.643 112.874 114.554 -0.062 0.000 2.944 9 T HA 0.593 4.943 4.350 -0.001 0.000 0.284 9 T C -2.883 171.799 174.700 -0.030 0.000 1.010 9 T CA -2.067 60.004 62.100 -0.050 0.000 1.025 9 T CB 0.985 69.825 68.868 -0.046 0.000 1.079 9 T HN -0.029 nan 8.240 nan 0.000 0.516 10 P HA 0.289 nan 4.420 nan 0.000 0.269 10 P C -2.221 175.072 177.300 -0.011 0.000 1.215 10 P CA -1.039 62.052 63.100 -0.016 0.000 0.780 10 P CB -0.467 31.223 31.700 -0.016 0.000 0.898 11 P HA 0.423 nan 4.420 nan 0.000 0.274 11 P C -0.034 177.264 177.300 -0.004 0.000 1.231 11 P CA 0.179 63.277 63.100 -0.003 0.000 0.790 11 P CB 0.810 32.510 31.700 -0.000 0.000 0.951 12 G N 0.712 109.510 108.800 -0.003 0.000 2.371 12 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.663 12 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.663 12 G C -1.374 173.525 174.900 -0.001 0.000 1.311 12 G CA -0.972 44.127 45.100 -0.002 0.000 0.985 12 G HN 0.550 nan 8.290 nan 0.000 0.566 13 K N -0.186 120.213 120.400 -0.000 0.000 2.185 13 K HA 0.631 4.951 4.320 -0.001 0.000 0.271 13 K C 0.546 177.147 176.600 0.002 0.000 1.013 13 K CA 0.363 56.651 56.287 0.003 0.000 0.943 13 K CB 1.507 34.009 32.500 0.003 0.000 0.998 13 K HN 1.247 nan 8.250 nan 0.000 0.468 14 G N -0.416 108.388 108.800 0.007 0.000 2.559 14 G HA2 0.413 4.373 3.960 -0.001 0.000 0.291 14 G HA3 0.413 4.373 3.960 -0.001 0.000 0.291 14 G C -0.157 174.752 174.900 0.015 0.000 1.424 14 G CA -0.210 44.893 45.100 0.005 0.000 0.786 14 G HN 0.490 nan 8.290 nan 0.000 0.485 15 A N -0.918 121.908 122.820 0.011 0.000 1.929 15 A HA 0.446 4.766 4.320 -0.001 0.000 0.216 15 A C 0.891 178.477 177.584 0.005 0.000 1.176 15 A CA 1.222 53.273 52.037 0.023 0.000 0.628 15 A CB -0.218 18.789 19.000 0.011 0.000 0.816 15 A HN 0.499 nan 8.150 nan 0.000 0.444 16 I N -1.848 118.708 120.570 -0.022 0.000 2.730 16 I HA 0.670 4.839 4.170 -0.001 0.000 0.298 16 I C -0.144 175.948 176.117 -0.043 0.000 1.089 16 I CA -0.767 60.501 61.300 -0.053 0.000 1.041 16 I CB 1.367 39.327 38.000 -0.068 0.000 1.235 16 I HN 0.167 nan 8.210 nan 0.000 0.423 17 A N 6.022 128.811 122.820 -0.052 0.000 2.498 17 A HA 0.926 5.245 4.320 -0.001 0.000 0.298 17 A C -1.133 176.417 177.584 -0.056 0.000 1.075 17 A CA -0.508 51.503 52.037 -0.042 0.000 0.714 17 A CB 1.866 20.852 19.000 -0.023 0.000 1.299 17 A HN 0.574 nan 8.150 nan 0.000 0.407 18 I N 1.098 121.633 120.570 -0.057 0.000 2.498 18 I HA 0.409 4.578 4.170 -0.001 0.000 0.290 18 I C -1.378 174.702 176.117 -0.062 0.000 1.032 18 I CA -0.564 60.693 61.300 -0.072 0.000 1.073 18 I CB 1.942 39.883 38.000 -0.098 0.000 1.251 18 I HN 0.438 nan 8.210 nan 0.000 0.426 19 L N 6.580 127.774 121.223 -0.048 0.000 2.333 19 L HA 0.545 4.884 4.340 -0.001 0.000 0.280 19 L C -0.174 176.639 176.870 -0.096 0.000 1.004 19 L CA -0.267 54.562 54.840 -0.019 0.000 0.820 19 L CB 1.484 43.607 42.059 0.106 0.000 1.247 19 L HN 0.454 nan 8.230 nan 0.000 0.416 20 R N 3.276 123.700 120.500 -0.128 0.000 2.532 20 R HA 0.820 5.160 4.340 -0.001 0.000 0.295 20 R C -1.396 174.896 176.300 -0.015 0.000 0.968 20 R CA -0.928 55.060 56.100 -0.188 0.000 0.916 20 R CB 1.787 31.782 30.300 -0.509 0.000 1.124 20 R HN 0.335 nan 8.270 nan 0.000 0.463 21 L N 0.488 121.718 121.223 0.013 0.000 2.401 21 L HA 0.483 4.822 4.340 -0.001 0.000 0.266 21 L C -0.415 176.593 176.870 0.230 0.000 0.991 21 L CA -0.262 54.645 54.840 0.113 0.000 0.818 21 L CB 2.230 44.241 42.059 -0.080 0.000 1.321 21 L HN 0.504 nan 8.230 nan 0.000 0.413 22 S N 0.717 116.582 115.700 0.275 0.000 2.547 22 S HA 0.959 5.429 4.470 -0.001 0.000 0.281 22 S C -0.538 174.132 174.600 0.117 0.000 1.118 22 S CA 0.204 58.547 58.200 0.238 0.000 0.947 22 S CB 1.548 64.938 63.200 0.317 0.000 1.053 22 S HN 1.177 nan 8.310 nan 0.000 0.482 23 G N 3.830 112.692 108.800 0.104 0.000 2.361 23 G HA2 0.131 4.090 3.960 -0.001 0.000 0.331 23 G HA3 0.131 4.090 3.960 -0.001 0.000 0.331 23 G C -2.808 172.122 174.900 0.049 0.000 1.324 23 G CA -0.188 44.944 45.100 0.054 0.000 0.984 23 G HN 0.437 nan 8.290 nan 0.000 0.586 24 P HA 0.060 nan 4.420 nan 0.000 0.221 24 P C 0.339 177.653 177.300 0.023 0.000 1.150 24 P CA 1.443 64.540 63.100 -0.006 0.000 0.800 24 P CB 0.219 31.911 31.700 -0.013 0.000 0.787 25 D N -0.904 119.531 120.400 0.059 0.000 2.395 25 D HA 0.001 4.641 4.640 -0.001 0.000 0.213 25 D C 1.926 178.311 176.300 0.143 0.000 1.110 25 D CA 0.330 54.385 54.000 0.092 0.000 0.835 25 D CB -0.073 40.772 40.800 0.075 0.000 0.965 25 D HN 0.208 nan 8.370 nan 0.000 0.505 26 S N -0.575 115.229 115.700 0.172 0.000 2.359 26 S HA -0.203 4.267 4.470 -0.001 0.000 0.224 26 S C 1.833 176.599 174.600 0.276 0.000 1.035 26 S CA 0.563 58.874 58.200 0.186 0.000 1.018 26 S CB -0.601 62.732 63.200 0.222 0.000 0.876 26 S HN 0.244 nan 8.310 nan 0.000 0.448 27 W N 3.292 124.653 121.300 0.102 0.000 2.354 27 W HA -0.003 4.657 4.660 -0.000 0.000 0.315 27 W C 2.701 179.342 176.519 0.204 0.000 1.206 27 W CA 1.243 58.729 57.345 0.236 0.000 1.290 27 W CB -0.622 28.983 29.460 0.242 0.000 1.152 27 W HN 0.560 nan 8.180 nan 0.000 0.489 28 K N -0.379 120.242 120.400 0.369 0.000 2.211 28 K HA -0.079 4.240 4.320 -0.001 0.000 0.203 28 K C 1.833 178.553 176.600 0.200 0.000 1.050 28 K CA 1.673 58.103 56.287 0.239 0.000 0.945 28 K CB -0.903 31.698 32.500 0.168 0.000 0.732 28 K HN 0.140 nan 8.250 nan 0.000 0.451 29 I N 1.450 122.132 120.570 0.186 0.000 2.286 29 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 29 I C 2.075 178.336 176.117 0.240 0.000 1.115 29 I CA 0.914 62.332 61.300 0.196 0.000 1.392 29 I CB 0.006 38.075 38.000 0.115 0.000 1.065 29 I HN 0.029 nan 8.210 nan 0.000 0.418 30 V N -0.088 119.889 119.914 0.105 0.000 2.331 30 V HA -0.198 3.921 4.120 -0.001 0.000 0.242 30 V C 2.336 178.562 176.094 0.219 0.000 1.034 30 V CA 1.304 63.657 62.300 0.088 0.000 1.027 30 V CB -0.789 30.912 31.823 -0.203 0.000 0.667 30 V HN 0.422 nan 8.190 nan 0.000 0.457 31 Q N 1.484 121.436 119.800 0.254 0.000 2.133 31 Q HA -0.320 4.020 4.340 -0.001 0.000 0.208 31 Q C 2.229 178.312 176.000 0.137 0.000 0.991 31 Q CA 2.426 58.365 55.803 0.226 0.000 0.867 31 Q CB -0.452 28.409 28.738 0.206 0.000 0.911 31 Q HN 0.672 nan 8.270 nan 0.000 0.417 32 K N -0.936 119.524 120.400 0.099 0.000 2.360 32 K HA -0.178 4.141 4.320 -0.001 0.000 0.201 32 K C 0.230 176.629 176.600 -0.334 0.000 1.046 32 K CA 1.474 57.711 56.287 -0.084 0.000 0.940 32 K CB -0.020 32.414 32.500 -0.110 0.000 0.748 32 K HN 0.376 nan 8.250 nan 0.000 0.465 33 H N -1.010 118.055 119.070 -0.008 0.000 2.767 33 H HA 0.197 4.753 4.556 -0.001 0.000 0.260 33 H C -1.285 173.917 175.328 -0.210 0.000 1.172 33 H CA -0.563 55.314 56.048 -0.285 0.000 1.048 33 H CB 0.768 30.420 29.762 -0.183 0.000 1.697 33 H HN -0.019 nan 8.280 nan 0.000 0.606 34 L N 1.582 122.891 121.223 0.143 0.000 2.265 34 L HA 0.391 4.731 4.340 -0.001 0.000 0.289 34 L C -0.098 176.950 176.870 0.297 0.000 1.033 34 L CA -0.600 54.373 54.840 0.221 0.000 0.814 34 L CB 0.844 43.023 42.059 0.200 0.000 1.203 34 L HN 0.085 nan 8.230 nan 0.000 0.423 35 R N 3.571 124.290 120.500 0.365 0.000 2.204 35 R HA 0.558 4.897 4.340 -0.001 0.000 0.341 35 R C -0.831 175.603 176.300 0.225 0.000 1.035 35 R CA 0.002 56.268 56.100 0.276 0.000 0.887 35 R CB 0.636 31.073 30.300 0.228 0.000 1.114 35 R HN 0.789 nan 8.270 nan 0.000 0.473 36 T N 1.531 116.181 114.554 0.160 0.000 2.843 36 T HA 0.391 4.741 4.350 -0.001 0.000 0.302 36 T C 0.213 174.975 174.700 0.103 0.000 1.232 36 T CA -0.753 61.433 62.100 0.143 0.000 1.009 36 T CB 1.430 70.365 68.868 0.112 0.000 1.254 36 T HN 0.557 nan 8.240 nan 0.000 0.504 37 R N 0.886 121.449 120.500 0.105 0.000 2.225 37 R HA 0.279 4.619 4.340 -0.001 0.000 0.194 37 R C 1.038 177.366 176.300 0.047 0.000 0.957 37 R CA 0.033 56.175 56.100 0.070 0.000 1.042 37 R CB -0.433 29.911 30.300 0.074 0.000 1.004 37 R HN 0.537 nan 8.270 nan 0.000 0.509 38 S N 1.428 117.160 115.700 0.052 0.000 2.564 38 S HA 0.143 4.612 4.470 -0.001 0.000 0.278 38 S C -0.144 174.450 174.600 -0.009 0.000 1.333 38 S CA -0.326 57.888 58.200 0.024 0.000 1.048 38 S CB 0.562 63.782 63.200 0.032 0.000 0.900 38 S HN -0.109 nan 8.310 nan 0.000 0.505 39 K N 3.320 123.705 120.400 -0.025 0.000 2.350 39 K HA 0.268 4.587 4.320 -0.001 0.000 0.279 39 K C 0.024 176.559 176.600 -0.107 0.000 1.027 39 K CA -0.105 56.150 56.287 -0.053 0.000 0.969 39 K CB 0.220 32.698 32.500 -0.037 0.000 0.954 39 K HN 0.623 nan 8.250 nan 0.000 0.474 40 I N 1.840 122.298 120.570 -0.188 0.000 2.363 40 I HA 0.299 4.469 4.170 -0.001 0.000 0.292 40 I C -0.152 175.778 176.117 -0.311 0.000 1.075 40 I CA -0.844 60.228 61.300 -0.381 0.000 1.333 40 I CB 0.150 37.712 38.000 -0.729 0.000 1.415 40 I HN 0.170 nan 8.210 nan 0.000 0.502 41 V N 3.455 123.222 119.914 -0.246 0.000 2.925 41 V HA 0.676 4.796 4.120 -0.001 0.000 0.311 41 V C -2.745 173.292 176.094 -0.095 0.000 1.104 41 V CA -2.482 59.755 62.300 -0.104 0.000 0.954 41 V CB 1.483 33.282 31.823 -0.041 0.000 1.022 41 V HN 0.546 nan 8.190 nan 0.000 0.427 42 P HA 0.180 nan 4.420 nan 0.000 0.264 42 P C 0.212 177.493 177.300 -0.033 0.000 1.179 42 P CA 0.512 63.657 63.100 0.076 0.000 0.763 42 P CB 0.078 31.910 31.700 0.220 0.000 0.806 43 R N -1.544 118.854 120.500 -0.169 0.000 3.863 43 R HA -0.230 4.110 4.340 -0.001 0.000 0.313 43 R C 0.053 176.285 176.300 -0.113 0.000 1.202 43 R CA 0.740 56.728 56.100 -0.186 0.000 0.852 43 R CB -1.650 28.634 30.300 -0.026 0.000 1.292 43 R HN 0.346 nan 8.270 nan 0.000 0.519 44 K N 1.373 121.708 120.400 -0.108 0.000 2.293 44 K HA 0.478 4.798 4.320 -0.001 0.000 0.267 44 K C -0.376 176.192 176.600 -0.054 0.000 1.010 44 K CA -0.047 56.203 56.287 -0.062 0.000 0.875 44 K CB 1.391 33.860 32.500 -0.053 0.000 1.106 44 K HN 0.255 nan 8.250 nan 0.000 0.450 45 A N 6.078 128.873 122.820 -0.041 0.000 2.526 45 A HA 0.197 4.516 4.320 -0.001 0.000 0.267 45 A C -0.228 177.355 177.584 -0.002 0.000 1.095 45 A CA 0.236 52.255 52.037 -0.030 0.000 0.775 45 A CB -0.718 18.271 19.000 -0.019 0.000 1.036 45 A HN 0.774 nan 8.150 nan 0.000 0.510 46 I N 2.984 123.560 120.570 0.009 0.000 2.362 46 I HA 0.186 4.355 4.170 -0.001 0.000 0.289 46 I C 0.178 176.324 176.117 0.047 0.000 0.994 46 I CA -0.563 60.763 61.300 0.042 0.000 1.158 46 I CB 1.401 39.438 38.000 0.062 0.000 1.315 46 I HN 0.852 nan 8.210 nan 0.000 0.451 47 H N 5.267 124.331 119.070 -0.009 0.000 2.582 47 H HA 0.708 5.264 4.556 -0.001 0.000 0.345 47 H C 0.029 175.369 175.328 0.019 0.000 1.104 47 H CA 0.469 56.503 56.048 -0.023 0.000 1.390 47 H CB 1.136 30.889 29.762 -0.015 0.000 1.461 47 H HN 0.755 nan 8.280 nan 0.000 0.551 48 G N 2.463 110.856 108.800 -0.678 0.000 2.427 48 G HA2 0.254 4.213 3.960 -0.001 0.000 0.306 48 G HA3 0.254 4.213 3.960 -0.001 0.000 0.306 48 G C -2.110 172.581 174.900 -0.349 0.000 1.280 48 G CA -0.986 43.961 45.100 -0.255 0.000 0.837 48 G HN 0.538 nan 8.290 nan 0.000 0.482 49 W N -0.145 121.123 121.300 -0.054 0.000 2.883 49 W HA 0.722 5.381 4.660 -0.001 0.000 0.335 49 W C -0.201 176.389 176.519 0.118 0.000 1.083 49 W CA -0.616 56.741 57.345 0.020 0.000 1.233 49 W CB 1.837 31.332 29.460 0.058 0.000 1.412 49 W HN 0.303 nan 8.180 nan 0.000 0.490 50 I N 5.500 126.235 120.570 0.275 0.000 2.353 50 I HA 0.249 4.418 4.170 -0.001 0.000 0.293 50 I C 0.160 176.423 176.117 0.244 0.000 0.992 50 I CA -0.762 60.658 61.300 0.199 0.000 1.268 50 I CB 0.813 38.862 38.000 0.083 0.000 1.387 50 I HN 0.410 nan 8.210 nan 0.000 0.478 51 H N 4.157 123.341 119.070 0.189 0.000 2.821 51 H HA 0.428 4.983 4.556 -0.001 0.000 0.373 51 H C -1.376 174.057 175.328 0.175 0.000 1.165 51 H CA -1.055 55.084 56.048 0.152 0.000 1.154 51 H CB 2.000 31.841 29.762 0.133 0.000 1.765 51 H HN 0.576 nan 8.280 nan 0.000 0.549 52 E N 2.398 122.688 120.200 0.150 0.000 2.731 52 E HA 0.096 4.446 4.350 -0.001 0.000 0.220 52 E C -0.762 175.958 176.600 0.201 0.000 1.087 52 E CA -0.711 55.763 56.400 0.124 0.000 1.020 52 E CB -0.335 29.370 29.700 0.009 0.000 1.339 52 E HN 0.526 nan 8.360 nan 0.000 0.444 53 N N 2.362 121.256 118.700 0.324 0.000 2.609 53 N HA -0.259 4.481 4.740 -0.001 0.000 0.304 53 N C 0.462 176.071 175.510 0.165 0.000 1.284 53 N CA 1.553 54.765 53.050 0.271 0.000 0.702 53 N CB -0.624 37.963 38.487 0.168 0.000 1.002 53 N HN 0.878 nan 8.380 nan 0.000 0.535 54 G N 1.451 110.334 108.800 0.139 0.000 2.905 54 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.199 54 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.199 54 G C -0.486 174.445 174.900 0.051 0.000 1.370 54 G CA -0.008 45.132 45.100 0.065 0.000 0.966 54 G HN 0.505 nan 8.290 nan 0.000 0.522 55 E N 1.215 121.468 120.200 0.088 0.000 2.293 55 E HA 0.445 4.795 4.350 -0.001 0.000 0.270 55 E C -1.487 175.194 176.600 0.135 0.000 0.879 55 E CA -0.930 55.514 56.400 0.073 0.000 0.756 55 E CB 1.917 31.645 29.700 0.047 0.000 1.208 55 E HN 0.249 nan 8.360 nan 0.000 0.428 56 D N 1.220 121.695 120.400 0.126 0.000 2.400 56 D HA -0.010 4.629 4.640 -0.001 0.000 0.238 56 D C 0.957 177.376 176.300 0.199 0.000 1.157 56 D CA 0.233 54.367 54.000 0.223 0.000 0.889 56 D CB 1.415 42.346 40.800 0.218 0.000 1.199 56 D HN 0.286 nan 8.370 nan 0.000 0.436 57 V N -1.849 118.193 119.914 0.213 0.000 3.219 57 V HA 0.279 4.398 4.120 -0.001 0.000 0.240 57 V C 0.311 176.491 176.094 0.145 0.000 1.222 57 V CA 0.392 62.763 62.300 0.118 0.000 1.181 57 V CB 0.606 32.438 31.823 0.015 0.000 0.941 57 V HN 0.460 nan 8.190 nan 0.000 0.471 58 D N -0.702 119.811 120.400 0.188 0.000 2.728 58 D HA 0.236 4.876 4.640 -0.001 0.000 0.249 58 D C -1.403 174.799 176.300 -0.163 0.000 1.225 58 D CA -0.330 53.721 54.000 0.086 0.000 0.748 58 D CB 1.965 42.791 40.800 0.042 0.000 1.326 58 D HN 0.458 nan 8.370 nan 0.000 0.426 59 E N 1.329 121.161 120.200 -0.612 0.000 2.249 59 E HA 0.578 4.928 4.350 -0.001 0.000 0.280 59 E C -0.568 175.643 176.600 -0.649 0.000 1.016 59 E CA -0.671 54.971 56.400 -1.263 0.000 0.830 59 E CB 1.129 29.904 29.700 -1.541 0.000 1.081 59 E HN 0.353 nan 8.360 nan 0.000 0.395 60 V N 0.731 120.278 119.914 -0.612 0.000 3.182 60 V HA 0.687 4.807 4.120 -0.001 0.000 0.308 60 V C -1.206 174.680 176.094 -0.348 0.000 1.240 60 V CA -0.897 61.169 62.300 -0.390 0.000 1.063 60 V CB 1.955 33.641 31.823 -0.230 0.000 1.076 60 V HN 0.440 nan 8.190 nan 0.000 0.446 61 V N 1.174 120.955 119.914 -0.222 0.000 2.483 61 V HA 0.690 4.810 4.120 -0.001 0.000 0.297 61 V C -0.409 175.604 176.094 -0.135 0.000 1.027 61 V CA -0.361 61.855 62.300 -0.140 0.000 0.855 61 V CB 1.496 33.262 31.823 -0.095 0.000 0.995 61 V HN 0.819 nan 8.190 nan 0.000 0.424 62 V N 5.144 124.987 119.914 -0.117 0.000 2.715 62 V HA 0.653 4.773 4.120 -0.001 0.000 0.310 62 V C -0.497 175.498 176.094 -0.165 0.000 1.054 62 V CA -0.700 61.490 62.300 -0.184 0.000 0.928 62 V CB 2.335 34.029 31.823 -0.216 0.000 1.007 62 V HN 0.573 nan 8.190 nan 0.000 0.437 63 V N 4.045 123.784 119.914 -0.290 0.000 2.482 63 V HA 0.495 4.615 4.120 -0.001 0.000 0.295 63 V C -0.929 174.843 176.094 -0.537 0.000 1.026 63 V CA -0.445 61.667 62.300 -0.313 0.000 0.856 63 V CB 1.385 33.030 31.823 -0.297 0.000 1.001 63 V HN 0.642 nan 8.190 nan 0.000 0.424 64 F N 3.901 123.472 119.950 -0.632 0.000 2.379 64 F HA 0.665 5.191 4.527 -0.001 0.000 0.332 64 F C -0.225 175.249 175.800 -0.542 0.000 1.096 64 F CA -0.721 56.853 58.000 -0.711 0.000 1.105 64 F CB 1.068 39.271 39.000 -1.329 0.000 1.189 64 F HN 0.346 nan 8.300 nan 0.000 0.515 65 Y N 1.077 121.593 120.300 0.361 0.000 2.350 65 Y HA 0.339 4.889 4.550 -0.001 0.000 0.338 65 Y C -0.091 176.199 175.900 0.650 0.000 0.961 65 Y CA -1.218 57.127 58.100 0.408 0.000 1.100 65 Y CB 1.779 40.383 38.460 0.240 0.000 1.179 65 Y HN 0.425 nan 8.280 nan 0.000 0.454 66 K N 2.011 122.771 120.400 0.601 0.000 2.276 66 K HA 0.208 4.528 4.320 -0.001 0.000 0.285 66 K C 1.308 177.992 176.600 0.140 0.000 1.062 66 K CA 0.330 56.779 56.287 0.271 0.000 0.918 66 K CB 1.068 33.646 32.500 0.130 0.000 1.055 66 K HN 0.854 nan 8.250 nan 0.000 0.477 67 S N 5.270 120.984 115.700 0.023 0.000 2.456 67 S HA -0.250 4.219 4.470 -0.001 0.000 0.359 67 S C -1.135 173.489 174.600 0.040 0.000 1.227 67 S CA 2.492 60.700 58.200 0.014 0.000 1.598 67 S CB -1.149 62.016 63.200 -0.060 0.000 1.444 67 S HN 0.789 nan 8.310 nan 0.000 0.483 68 P HA -0.103 nan 4.420 nan 0.000 0.214 68 P C 0.284 177.615 177.300 0.052 0.000 1.172 68 P CA 1.508 64.624 63.100 0.026 0.000 0.925 68 P CB -0.055 31.657 31.700 0.020 0.000 0.793 69 K N 0.392 120.848 120.400 0.094 0.000 2.231 69 K HA 0.329 4.649 4.320 -0.001 0.000 0.275 69 K C -0.578 176.125 176.600 0.171 0.000 1.105 69 K CA -0.195 56.163 56.287 0.117 0.000 0.931 69 K CB -0.166 32.414 32.500 0.133 0.000 1.296 69 K HN 0.166 nan 8.250 nan 0.000 0.446 70 S N 1.642 117.389 115.700 0.080 0.000 2.636 70 S HA 0.069 4.539 4.470 -0.001 0.000 0.268 70 S C 0.159 174.742 174.600 -0.027 0.000 1.159 70 S CA -0.895 57.298 58.200 -0.012 0.000 0.815 70 S CB 0.189 63.441 63.200 0.088 0.000 1.130 70 S HN 0.495 nan 8.310 nan 0.000 0.471 71 Y N 1.832 122.017 120.300 -0.193 0.000 2.181 71 Y HA -0.050 4.500 4.550 -0.000 0.000 0.288 71 Y C 2.670 178.562 175.900 -0.014 0.000 1.146 71 Y CA 2.818 60.853 58.100 -0.108 0.000 1.164 71 Y CB -0.603 37.772 38.460 -0.141 0.000 0.982 71 Y HN 0.934 nan 8.280 nan 0.000 0.515 72 T N -4.159 110.385 114.554 -0.017 0.000 3.057 72 T HA 0.326 4.675 4.350 -0.001 0.000 0.254 72 T C 1.752 176.416 174.700 -0.060 0.000 1.094 72 T CA 0.703 62.768 62.100 -0.058 0.000 1.088 72 T CB -0.143 68.795 68.868 0.117 0.000 0.934 72 T HN 0.617 nan 8.240 nan 0.000 0.497 73 G N 1.099 109.885 108.800 -0.023 0.000 2.213 73 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.236 73 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.236 73 G C -0.112 174.790 174.900 0.005 0.000 0.991 73 G CA 0.114 45.201 45.100 -0.021 0.000 0.629 73 G HN 0.676 nan 8.290 nan 0.000 0.517 74 E N 0.427 120.646 120.200 0.032 0.000 2.284 74 E HA 0.509 4.859 4.350 -0.001 0.000 0.255 74 E C -0.861 175.794 176.600 0.092 0.000 1.052 74 E CA -1.076 55.347 56.400 0.037 0.000 0.904 74 E CB 0.768 30.491 29.700 0.039 0.000 1.217 74 E HN 0.110 nan 8.360 nan 0.000 0.438 75 D N 0.473 120.916 120.400 0.072 0.000 2.399 75 D HA 0.226 4.865 4.640 -0.001 0.000 0.241 75 D C -0.254 176.244 176.300 0.330 0.000 1.133 75 D CA 0.726 54.821 54.000 0.158 0.000 0.890 75 D CB 0.613 41.356 40.800 -0.095 0.000 1.201 75 D HN 0.232 nan 8.370 nan 0.000 0.432 76 M N 0.360 120.287 119.600 0.546 0.000 2.618 76 M HA 0.489 4.969 4.480 -0.001 0.000 0.281 76 M C -1.363 175.132 176.300 0.326 0.000 1.267 76 M CA -1.025 54.514 55.300 0.399 0.000 0.845 76 M CB 2.751 35.529 32.600 0.298 0.000 1.732 76 M HN -0.065 nan 8.290 nan 0.000 0.461 77 V N 0.811 120.761 119.914 0.059 0.000 2.711 77 V HA 0.370 4.490 4.120 -0.001 0.000 0.304 77 V C -1.202 174.768 176.094 -0.207 0.000 1.097 77 V CA -0.790 61.337 62.300 -0.289 0.000 0.906 77 V CB 2.121 33.599 31.823 -0.576 0.000 1.015 77 V HN 0.796 nan 8.190 nan 0.000 0.427 78 E N 3.048 123.136 120.200 -0.186 0.000 2.129 78 E HA 0.546 4.896 4.350 -0.001 0.000 0.268 78 E C -1.233 175.244 176.600 -0.206 0.000 0.900 78 E CA -0.587 55.734 56.400 -0.131 0.000 0.755 78 E CB 2.576 32.282 29.700 0.011 0.000 1.117 78 E HN 0.449 nan 8.360 nan 0.000 0.410 79 V N 4.556 124.361 119.914 -0.181 0.000 2.350 79 V HA 0.234 4.354 4.120 -0.001 0.000 0.276 79 V C -0.228 175.804 176.094 -0.103 0.000 1.028 79 V CA -0.557 61.656 62.300 -0.145 0.000 0.860 79 V CB 0.980 32.762 31.823 -0.068 0.000 0.990 79 V HN 0.698 nan 8.190 nan 0.000 0.453 80 M N 6.476 126.003 119.600 -0.122 0.000 2.063 80 M HA 0.437 4.916 4.480 -0.001 0.000 0.348 80 M C -0.112 176.091 176.300 -0.162 0.000 1.180 80 M CA 0.190 55.415 55.300 -0.125 0.000 1.059 80 M CB 0.589 33.115 32.600 -0.124 0.000 1.544 80 M HN 0.928 nan 8.290 nan 0.000 0.447 81 C N 0.796 120.009 119.300 -0.145 0.000 2.871 81 C HA 0.707 5.166 4.460 -0.001 0.000 0.351 81 C C 0.214 175.083 174.990 -0.202 0.000 1.338 81 C CA -1.228 57.680 59.018 -0.183 0.000 1.686 81 C CB 0.836 28.528 27.740 -0.080 0.000 2.135 81 C HN 0.811 nan 8.230 nan 0.000 0.476 82 H N -0.221 118.800 119.070 -0.082 0.000 2.815 82 H HA 0.383 4.939 4.556 -0.001 0.000 0.350 82 H C 1.415 176.716 175.328 -0.044 0.000 1.080 82 H CA 1.442 57.454 56.048 -0.060 0.000 1.433 82 H CB 0.624 30.352 29.762 -0.057 0.000 1.432 82 H HN 1.016 nan 8.280 nan 0.000 0.592 83 G N 2.667 111.512 108.800 0.074 0.000 3.318 83 G HA2 0.080 4.039 3.960 -0.001 0.000 0.230 83 G HA3 0.080 4.039 3.960 -0.001 0.000 0.230 83 G C 0.650 175.570 174.900 0.033 0.000 1.317 83 G CA 0.136 45.255 45.100 0.032 0.000 1.197 83 G HN 0.737 nan 8.290 nan 0.000 0.514 84 G N 0.384 109.211 108.800 0.045 0.000 2.333 84 G HA2 0.441 4.401 3.960 -0.001 0.000 0.290 84 G HA3 0.441 4.401 3.960 -0.001 0.000 0.290 84 G C -1.174 173.732 174.900 0.010 0.000 1.150 84 G CA -0.980 44.133 45.100 0.022 0.000 0.895 84 G HN -0.022 nan 8.290 nan 0.000 0.444 85 P HA -0.172 nan 4.420 nan 0.000 0.217 85 P C 2.004 179.301 177.300 -0.004 0.000 1.151 85 P CA 0.318 63.418 63.100 -0.001 0.000 0.849 85 P CB 0.306 32.005 31.700 -0.001 0.000 0.787 86 L N -0.566 120.654 121.223 -0.005 0.000 2.005 86 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 86 L C 2.318 179.179 176.870 -0.014 0.000 1.072 86 L CA 1.655 56.489 54.840 -0.010 0.000 0.744 86 L CB -1.363 40.691 42.059 -0.008 0.000 0.895 86 L HN -0.167 nan 8.230 nan 0.000 0.433 87 V N -1.163 118.746 119.914 -0.008 0.000 2.407 87 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 87 V C 2.425 178.503 176.094 -0.027 0.000 1.055 87 V CA 1.861 64.155 62.300 -0.010 0.000 1.049 87 V CB -0.024 31.808 31.823 0.015 0.000 0.662 87 V HN 0.328 nan 8.190 nan 0.000 0.455 88 V N 0.232 120.137 119.914 -0.015 0.000 2.407 88 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 88 V C 2.462 178.536 176.094 -0.033 0.000 1.055 88 V CA 2.552 64.841 62.300 -0.018 0.000 1.049 88 V CB -0.734 31.087 31.823 -0.004 0.000 0.662 88 V HN 0.635 nan 8.190 nan 0.000 0.455 89 K N -0.160 120.222 120.400 -0.031 0.000 2.057 89 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 89 K C 2.265 178.823 176.600 -0.069 0.000 1.050 89 K CA 1.088 57.354 56.287 -0.036 0.000 0.935 89 K CB -0.018 32.468 32.500 -0.024 0.000 0.715 89 K HN 0.245 nan 8.250 nan 0.000 0.439 90 K N 0.978 121.331 120.400 -0.079 0.000 2.057 90 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 90 K C 2.183 178.655 176.600 -0.214 0.000 1.049 90 K CA 1.158 57.377 56.287 -0.114 0.000 0.931 90 K CB -0.434 32.014 32.500 -0.086 0.000 0.714 90 K HN 0.250 nan 8.250 nan 0.000 0.440 91 L N 0.489 121.568 121.223 -0.241 0.000 2.056 91 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 91 L C 2.449 178.997 176.870 -0.538 0.000 1.078 91 L CA 0.492 55.047 54.840 -0.476 0.000 0.749 91 L CB -0.500 41.387 42.059 -0.287 0.000 0.901 91 L HN 0.065 nan 8.230 nan 0.000 0.433 92 L N -0.050 121.063 121.223 -0.184 0.000 2.017 92 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 92 L C 2.043 178.871 176.870 -0.069 0.000 1.073 92 L CA 1.929 56.753 54.840 -0.028 0.000 0.745 92 L CB -0.730 41.342 42.059 0.022 0.000 0.894 92 L HN 0.190 nan 8.230 nan 0.000 0.432 93 D N -0.501 119.833 120.400 -0.110 0.000 2.117 93 D HA -0.198 4.442 4.640 -0.001 0.000 0.197 93 D C 2.201 178.418 176.300 -0.139 0.000 0.987 93 D CA 1.573 55.519 54.000 -0.089 0.000 0.829 93 D CB -0.331 40.420 40.800 -0.080 0.000 0.961 93 D HN 0.350 nan 8.370 nan 0.000 0.460 94 L N 0.237 121.287 121.223 -0.289 0.000 2.012 94 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 94 L C 1.983 178.682 176.870 -0.284 0.000 1.073 94 L CA 1.658 56.264 54.840 -0.390 0.000 0.748 94 L CB -0.751 40.919 42.059 -0.648 0.000 0.891 94 L HN -0.118 nan 8.230 nan 0.000 0.431 95 F N -1.265 118.617 119.950 -0.113 0.000 2.186 95 F HA -0.120 4.406 4.527 -0.000 0.000 0.299 95 F C 2.225 178.010 175.800 -0.025 0.000 1.090 95 F CA 0.516 58.475 58.000 -0.068 0.000 1.307 95 F CB -1.169 37.809 39.000 -0.037 0.000 1.019 95 F HN 0.049 nan 8.300 nan 0.000 0.489 96 L N 0.636 121.944 121.223 0.143 0.000 2.012 96 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 96 L C 2.453 179.360 176.870 0.062 0.000 1.073 96 L CA 1.693 56.585 54.840 0.088 0.000 0.748 96 L CB -1.347 40.742 42.059 0.051 0.000 0.891 96 L HN 0.159 nan 8.230 nan 0.000 0.431 97 K N -0.972 119.446 120.400 0.030 0.000 2.209 97 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 97 K C 1.531 178.165 176.600 0.056 0.000 1.048 97 K CA 1.309 57.611 56.287 0.025 0.000 0.940 97 K CB 0.069 32.565 32.500 -0.008 0.000 0.729 97 K HN 0.198 nan 8.250 nan 0.000 0.451 98 S N -0.588 115.162 115.700 0.083 0.000 2.671 98 S HA 0.162 4.631 4.470 -0.001 0.000 0.220 98 S C 0.841 175.519 174.600 0.130 0.000 0.951 98 S CA 0.417 58.701 58.200 0.140 0.000 0.932 98 S CB 0.714 64.046 63.200 0.221 0.000 0.777 98 S HN 0.690 nan 8.310 nan 0.000 0.508 99 G N 0.767 109.626 108.800 0.098 0.000 2.428 99 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.199 99 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.199 99 G C 0.194 175.137 174.900 0.071 0.000 1.005 99 G CA -0.298 44.850 45.100 0.081 0.000 0.671 99 G HN 0.739 nan 8.290 nan 0.000 0.485 100 A N 0.539 123.411 122.820 0.086 0.000 2.304 100 A HA 0.835 5.155 4.320 -0.001 0.000 0.271 100 A C 0.595 178.215 177.584 0.060 0.000 1.091 100 A CA 0.695 52.774 52.037 0.070 0.000 0.812 100 A CB 0.362 19.410 19.000 0.080 0.000 1.056 100 A HN 1.375 nan 8.150 nan 0.000 0.489 101 R N 1.157 121.681 120.500 0.039 0.000 2.832 101 R HA 0.654 4.994 4.340 -0.001 0.000 0.271 101 R C -0.641 175.675 176.300 0.027 0.000 0.996 101 R CA -0.920 55.197 56.100 0.029 0.000 0.977 101 R CB 0.695 31.002 30.300 0.011 0.000 1.168 101 R HN 0.485 nan 8.270 nan 0.000 0.482 102 M N 1.996 121.613 119.600 0.029 0.000 2.252 102 M HA 0.126 4.606 4.480 -0.001 0.000 0.348 102 M C 0.196 176.496 176.300 0.001 0.000 1.334 102 M CA 0.122 55.442 55.300 0.033 0.000 1.071 102 M CB 0.570 33.190 32.600 0.033 0.000 1.763 102 M HN 0.900 nan 8.290 nan 0.000 0.452 103 A N 5.032 127.851 122.820 -0.002 0.000 2.445 103 A HA 0.248 4.567 4.320 -0.001 0.000 0.242 103 A C 0.311 177.871 177.584 -0.040 0.000 1.075 103 A CA -0.331 51.647 52.037 -0.098 0.000 0.777 103 A CB 0.239 19.129 19.000 -0.184 0.000 1.013 103 A HN 0.795 nan 8.150 nan 0.000 0.493 104 E N 1.407 121.566 120.200 -0.067 0.000 2.283 104 E HA 0.331 4.681 4.350 -0.001 0.000 0.267 104 E C -2.478 174.124 176.600 0.003 0.000 1.045 104 E CA -1.926 54.461 56.400 -0.021 0.000 0.884 104 E CB 0.063 29.747 29.700 -0.026 0.000 1.106 104 E HN 0.391 nan 8.360 nan 0.000 0.408 105 P HA -0.046 nan 4.420 nan 0.000 0.261 105 P C 0.525 177.854 177.300 0.049 0.000 1.183 105 P CA 1.108 64.236 63.100 0.046 0.000 0.761 105 P CB 0.216 31.936 31.700 0.033 0.000 0.785 106 G N 2.852 111.704 108.800 0.087 0.000 2.189 106 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.267 106 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.267 106 G C 1.104 176.059 174.900 0.092 0.000 0.975 106 G CA 0.542 45.703 45.100 0.101 0.000 0.644 106 G HN 0.563 nan 8.290 nan 0.000 0.537 107 E N -0.673 119.541 120.200 0.023 0.000 2.153 107 E HA -0.039 4.310 4.350 -0.001 0.000 0.194 107 E C 2.023 178.564 176.600 -0.097 0.000 0.988 107 E CA 1.225 57.576 56.400 -0.081 0.000 0.811 107 E CB -0.188 29.390 29.700 -0.204 0.000 0.746 107 E HN 0.603 nan 8.360 nan 0.000 0.466 108 F N 0.398 120.412 119.950 0.107 0.000 2.146 108 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 108 F C 2.583 178.510 175.800 0.212 0.000 1.096 108 F CA 1.502 59.607 58.000 0.174 0.000 1.275 108 F CB -0.642 38.490 39.000 0.219 0.000 1.008 108 F HN 0.021 nan 8.300 nan 0.000 0.480 109 T N -0.483 114.310 114.554 0.398 0.000 2.857 109 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 109 T C 1.995 176.785 174.700 0.150 0.000 1.048 109 T CA 1.191 63.450 62.100 0.266 0.000 1.139 109 T CB -0.186 68.834 68.868 0.253 0.000 0.874 109 T HN 0.157 nan 8.240 nan 0.000 0.455 110 K N 0.981 121.465 120.400 0.140 0.000 2.057 110 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 110 K C 2.407 179.085 176.600 0.129 0.000 1.049 110 K CA 0.978 57.363 56.287 0.163 0.000 0.931 110 K CB 0.064 32.627 32.500 0.106 0.000 0.714 110 K HN 0.165 nan 8.250 nan 0.000 0.440 111 R N -0.038 120.486 120.500 0.040 0.000 2.115 111 R HA -0.032 4.307 4.340 -0.001 0.000 0.226 111 R C 2.329 178.589 176.300 -0.067 0.000 1.100 111 R CA 1.003 57.086 56.100 -0.027 0.000 0.980 111 R CB -0.401 29.879 30.300 -0.034 0.000 0.875 111 R HN 0.230 nan 8.270 nan 0.000 0.445 112 A N 1.667 124.439 122.820 -0.081 0.000 1.902 112 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 112 A C 1.978 179.507 177.584 -0.092 0.000 1.181 112 A CA 1.261 53.180 52.037 -0.197 0.000 0.623 112 A CB -0.641 18.078 19.000 -0.470 0.000 0.818 112 A HN 0.359 nan 8.150 nan 0.000 0.443 113 F N 0.770 120.656 119.950 -0.108 0.000 2.102 113 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 113 F C 1.707 177.474 175.800 -0.056 0.000 1.105 113 F CA 1.652 59.610 58.000 -0.070 0.000 1.239 113 F CB -0.628 38.345 39.000 -0.044 0.000 0.991 113 F HN 0.113 nan 8.300 nan 0.000 0.474 114 L N 0.356 121.119 121.223 -0.766 0.000 2.353 114 L HA -0.185 4.155 4.340 -0.001 0.000 0.220 114 L C 1.172 177.780 176.870 -0.436 0.000 1.133 114 L CA 1.401 55.769 54.840 -0.787 0.000 0.798 114 L CB -0.821 40.993 42.059 -0.407 0.000 0.922 114 L HN 0.269 nan 8.230 nan 0.000 0.445 115 N N -0.416 118.111 118.700 -0.288 0.000 2.276 115 N HA 0.141 4.880 4.740 -0.001 0.000 0.212 115 N C 0.844 176.267 175.510 -0.146 0.000 1.127 115 N CA 0.420 53.362 53.050 -0.181 0.000 0.834 115 N CB 0.630 39.041 38.487 -0.127 0.000 1.014 115 N HN 0.323 nan 8.380 nan 0.000 0.491 116 G N 1.918 110.618 108.800 -0.167 0.000 2.142 116 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.225 116 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.225 116 G C 0.132 175.005 174.900 -0.045 0.000 1.015 116 G CA 0.100 45.147 45.100 -0.088 0.000 0.716 116 G HN 0.291 nan 8.290 nan 0.000 0.508 117 K N -3.296 117.078 120.400 -0.044 0.000 3.466 117 K HA 0.324 4.644 4.320 -0.001 0.000 0.276 117 K C 0.936 177.487 176.600 -0.081 0.000 1.128 117 K CA 2.625 58.892 56.287 -0.033 0.000 0.829 117 K CB -1.921 30.585 32.500 0.009 0.000 1.334 117 K HN 2.571 nan 8.250 nan 0.000 0.461 118 M N 0.000 119.517 119.600 -0.139 0.000 2.572 118 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 118 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 118 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 118 M HN 0.000 nan 8.290 nan 0.000 0.411