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 1qhn_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTRXIILNGG SSAGKSGIVR CLQSVLPEPW LAFGVDSLIE AXPLKXQSAE DATA SEQUENCE GGIEFDADGG VSIGPEFRAL EGAWAEGVVA XARAGARIII DDVFLGGAAA DATA SEQUENCE QERWRSFVGD LDVLWVGVRC DGAVAEGRET ARGDRVAGXA AKQAYVVHEG DATA SEQUENCE VEYDVEVDTT HKESIECAWA IAAHVVP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.756 174.700 0.093 0.000 1.109 2 T CA 0.000 62.143 62.100 0.072 0.000 1.349 2 T CB 0.000 68.897 68.868 0.048 0.000 0.612 3 T N 4.812 119.451 114.554 0.142 0.000 2.814 3 T HA 0.366 4.716 4.350 -0.000 0.000 0.297 3 T C 0.576 175.398 174.700 0.204 0.000 0.956 3 T CA -0.563 61.648 62.100 0.185 0.000 1.123 3 T CB 0.300 69.310 68.868 0.236 0.000 0.902 3 T HN 0.244 nan 8.240 nan 0.000 0.528 7 I N 6.484 126.839 120.570 -0.358 0.000 2.382 7 I HA 0.397 4.567 4.170 -0.000 0.000 0.285 7 I C -0.927 175.056 176.117 -0.224 0.000 1.007 7 I CA -0.672 60.388 61.300 -0.401 0.000 1.142 7 I CB 1.458 39.006 38.000 -0.753 0.000 1.289 7 I HN 0.238 nan 8.210 nan 0.000 0.453 8 L N 6.220 127.334 121.223 -0.181 0.000 2.307 8 L HA 0.441 4.781 4.340 -0.000 0.000 0.282 8 L C -0.095 176.643 176.870 -0.221 0.000 1.051 8 L CA -0.152 54.593 54.840 -0.160 0.000 0.804 8 L CB 0.976 42.950 42.059 -0.141 0.000 1.197 8 L HN 0.500 nan 8.230 nan 0.000 0.431 9 N N 1.263 119.798 118.700 -0.275 0.000 2.296 9 N HA 0.845 5.585 4.740 -0.000 0.000 0.294 9 N C -0.797 174.550 175.510 -0.272 0.000 1.033 9 N CA -0.222 52.531 53.050 -0.495 0.000 0.839 9 N CB 2.085 40.011 38.487 -0.936 0.000 1.395 9 N HN 0.741 nan 8.380 nan 0.000 0.479 10 G N 0.100 108.747 108.800 -0.254 0.000 2.579 10 G HA2 0.494 4.454 3.960 -0.000 0.000 0.292 10 G HA3 0.494 4.454 3.960 -0.000 0.000 0.292 10 G C -0.586 174.231 174.900 -0.139 0.000 1.484 10 G CA -0.413 44.598 45.100 -0.148 0.000 0.813 10 G HN 0.656 nan 8.290 nan 0.000 0.515 11 G N -0.337 108.397 108.800 -0.111 0.000 2.636 11 G HA2 0.455 4.415 3.960 -0.000 0.000 0.246 11 G HA3 0.455 4.415 3.960 -0.000 0.000 0.246 11 G C 0.680 175.548 174.900 -0.053 0.000 1.216 11 G CA 0.686 45.735 45.100 -0.085 0.000 0.854 11 G HN 1.250 nan 8.290 nan 0.000 0.572 12 S N -0.556 115.126 115.700 -0.030 0.000 2.552 12 S HA 0.229 4.699 4.470 -0.000 0.000 0.289 12 S C 1.317 175.897 174.600 -0.035 0.000 1.304 12 S CA 0.877 59.067 58.200 -0.015 0.000 1.063 12 S CB 0.036 63.241 63.200 0.008 0.000 0.848 12 S HN 1.278 nan 8.310 nan 0.000 0.499 13 S N 1.826 117.505 115.700 -0.035 0.000 3.228 13 S HA -0.225 4.245 4.470 -0.000 0.000 0.282 13 S C 1.019 175.583 174.600 -0.060 0.000 1.286 13 S CA 0.758 58.930 58.200 -0.046 0.000 1.066 13 S CB -1.817 61.356 63.200 -0.045 0.000 1.277 13 S HN 1.148 nan 8.310 nan 0.000 0.661 14 A N 0.341 123.123 122.820 -0.063 0.000 2.167 14 A HA 0.500 4.820 4.320 -0.000 0.000 0.214 14 A C 1.962 179.498 177.584 -0.079 0.000 1.151 14 A CA 1.286 53.279 52.037 -0.073 0.000 0.735 14 A CB -0.587 18.376 19.000 -0.061 0.000 0.802 14 A HN 2.055 nan 8.150 nan 0.000 0.467 15 G N -0.981 107.776 108.800 -0.072 0.000 2.154 15 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.186 15 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.186 15 G C 0.848 175.701 174.900 -0.080 0.000 1.000 15 G CA 0.516 45.569 45.100 -0.078 0.000 0.664 15 G HN 0.437 nan 8.290 nan 0.000 0.513 16 K N 0.653 121.010 120.400 -0.071 0.000 2.015 16 K HA -0.131 4.189 4.320 -0.000 0.000 0.216 16 K C 2.638 179.201 176.600 -0.062 0.000 1.052 16 K CA 1.912 58.157 56.287 -0.071 0.000 0.937 16 K CB -0.370 32.097 32.500 -0.055 0.000 0.719 16 K HN 0.327 nan 8.250 nan 0.000 0.446 17 S N 0.342 116.015 115.700 -0.045 0.000 2.359 17 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 17 S C 2.125 176.691 174.600 -0.056 0.000 1.035 17 S CA 1.494 59.670 58.200 -0.039 0.000 1.018 17 S CB -0.671 62.513 63.200 -0.026 0.000 0.876 17 S HN 0.608 nan 8.310 nan 0.000 0.448 18 G N 1.485 110.245 108.800 -0.066 0.000 2.440 18 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 18 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 18 G C 1.348 176.188 174.900 -0.099 0.000 1.154 18 G CA 0.769 45.821 45.100 -0.079 0.000 0.767 18 G HN 0.494 nan 8.290 nan 0.000 0.552 19 I N 0.319 120.824 120.570 -0.109 0.000 2.226 19 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 19 I C 2.779 178.824 176.117 -0.120 0.000 1.100 19 I CA 0.460 61.682 61.300 -0.130 0.000 1.374 19 I CB -0.234 37.686 38.000 -0.133 0.000 1.057 19 I HN 0.032 nan 8.210 nan 0.000 0.413 20 V N 0.895 120.750 119.914 -0.098 0.000 2.287 20 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 20 V C 2.557 178.603 176.094 -0.079 0.000 1.053 20 V CA 1.889 64.136 62.300 -0.089 0.000 1.027 20 V CB -0.766 31.021 31.823 -0.061 0.000 0.646 20 V HN 0.380 nan 8.190 nan 0.000 0.447 21 R N -1.012 119.447 120.500 -0.068 0.000 2.096 21 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 21 R C 2.343 178.607 176.300 -0.061 0.000 1.127 21 R CA 1.740 57.807 56.100 -0.056 0.000 0.968 21 R CB -0.799 29.471 30.300 -0.050 0.000 0.861 21 R HN 0.473 nan 8.270 nan 0.000 0.440 22 C N 0.727 119.975 119.300 -0.086 0.000 2.446 22 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 22 C C 2.653 177.594 174.990 -0.082 0.000 1.275 22 C CA 0.474 59.434 59.018 -0.097 0.000 1.727 22 C CB -0.844 26.799 27.740 -0.162 0.000 2.010 22 C HN 0.439 nan 8.230 nan 0.000 0.486 23 L N 0.270 121.427 121.223 -0.110 0.000 2.017 23 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 23 L C 2.832 179.637 176.870 -0.110 0.000 1.073 23 L CA 1.619 56.373 54.840 -0.143 0.000 0.745 23 L CB -0.758 41.169 42.059 -0.219 0.000 0.894 23 L HN 0.473 nan 8.230 nan 0.000 0.432 24 Q N -1.147 118.618 119.800 -0.059 0.000 2.135 24 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 24 Q C 2.424 178.443 176.000 0.032 0.000 0.981 24 Q CA 1.825 57.638 55.803 0.016 0.000 0.856 24 Q CB -0.199 28.550 28.738 0.019 0.000 0.902 24 Q HN 0.404 nan 8.270 nan 0.000 0.425 25 S N -0.182 115.524 115.700 0.010 0.000 2.357 25 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 25 S C 2.014 176.643 174.600 0.049 0.000 1.031 25 S CA 0.799 59.017 58.200 0.029 0.000 0.982 25 S CB -0.046 63.165 63.200 0.019 0.000 0.853 25 S HN 0.185 nan 8.310 nan 0.000 0.458 26 V N 2.246 122.189 119.914 0.048 0.000 2.270 26 V HA 0.036 4.156 4.120 -0.000 0.000 0.245 26 V C 1.209 177.338 176.094 0.058 0.000 1.043 26 V CA 0.962 63.312 62.300 0.084 0.000 1.014 26 V CB -0.724 31.178 31.823 0.133 0.000 0.645 26 V HN 0.419 nan 8.190 nan 0.000 0.447 27 L N 2.516 123.749 121.223 0.017 0.000 2.559 27 L HA 0.035 4.375 4.340 -0.000 0.000 0.274 27 L C -0.482 176.471 176.870 0.139 0.000 1.205 27 L CA -0.743 54.125 54.840 0.046 0.000 0.907 27 L CB 0.012 42.015 42.059 -0.093 0.000 1.153 27 L HN 0.199 nan 8.230 nan 0.000 0.490 28 P HA -0.112 nan 4.420 nan 0.000 0.216 28 P C 0.193 177.576 177.300 0.139 0.000 1.153 28 P CA 1.128 64.298 63.100 0.116 0.000 0.848 28 P CB 0.287 32.040 31.700 0.089 0.000 0.787 29 E N 1.082 121.406 120.200 0.206 0.000 2.343 29 E HA 0.223 4.573 4.350 -0.000 0.000 0.269 29 E C -2.026 174.676 176.600 0.170 0.000 1.047 29 E CA -2.553 53.926 56.400 0.131 0.000 0.874 29 E CB -0.159 29.578 29.700 0.062 0.000 1.033 29 E HN 0.267 nan 8.360 nan 0.000 0.409 30 P HA 0.087 nan 4.420 nan 0.000 0.276 30 P C -0.969 176.283 177.300 -0.080 0.000 1.253 30 P CA -0.123 62.997 63.100 0.033 0.000 0.766 30 P CB 0.118 31.809 31.700 -0.015 0.000 0.845 31 W N 3.714 124.998 121.300 -0.028 0.000 2.429 31 W HA 0.412 5.072 4.660 0.000 0.000 0.314 31 W C 0.092 176.569 176.519 -0.071 0.000 1.062 31 W CA -0.505 56.818 57.345 -0.037 0.000 1.211 31 W CB 1.097 30.535 29.460 -0.038 0.000 1.305 31 W HN 0.188 nan 8.180 nan 0.000 0.476 32 L N 3.806 125.061 121.223 0.053 0.000 2.349 32 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 32 L C 0.550 177.328 176.870 -0.154 0.000 1.115 32 L CA -0.669 54.119 54.840 -0.088 0.000 0.820 32 L CB 0.622 42.663 42.059 -0.031 0.000 1.135 32 L HN 0.519 nan 8.230 nan 0.000 0.445 33 A N 4.188 126.769 122.820 -0.399 0.000 2.330 33 A HA 0.848 5.168 4.320 -0.000 0.000 0.327 33 A C -1.132 176.073 177.584 -0.631 0.000 1.155 33 A CA -0.308 51.540 52.037 -0.316 0.000 0.803 33 A CB 0.675 19.586 19.000 -0.149 0.000 1.208 33 A HN 0.544 nan 8.150 nan 0.000 0.477 34 F N 0.655 120.695 119.950 0.150 0.000 2.601 34 F HA 0.722 5.249 4.527 0.000 0.000 0.309 34 F C 0.617 176.621 175.800 0.340 0.000 1.089 34 F CA -0.132 58.027 58.000 0.265 0.000 0.940 34 F CB 2.939 42.130 39.000 0.319 0.000 1.273 34 F HN 0.918 nan 8.300 nan 0.000 0.450 35 G N 0.125 109.277 108.800 0.588 0.000 2.645 35 G HA2 0.392 4.352 3.960 -0.000 0.000 0.292 35 G HA3 0.392 4.352 3.960 -0.000 0.000 0.292 35 G C -0.309 174.762 174.900 0.286 0.000 1.415 35 G CA -0.370 45.003 45.100 0.456 0.000 0.785 35 G HN 0.659 nan 8.290 nan 0.000 0.483 36 V N 0.107 120.150 119.914 0.215 0.000 2.453 36 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 36 V C 2.109 178.222 176.094 0.033 0.000 1.068 36 V CA 3.137 65.475 62.300 0.065 0.000 1.070 36 V CB -0.505 31.423 31.823 0.175 0.000 0.664 36 V HN 0.683 nan 8.190 nan 0.000 0.461 37 D N 0.390 120.840 120.400 0.083 0.000 2.078 37 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 37 D C 2.423 178.749 176.300 0.042 0.000 0.990 37 D CA 2.017 56.057 54.000 0.067 0.000 0.827 37 D CB -0.508 40.331 40.800 0.066 0.000 0.975 37 D HN 0.700 nan 8.370 nan 0.000 0.451 38 S N 0.626 116.373 115.700 0.078 0.000 2.419 38 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 38 S C 2.149 176.746 174.600 -0.006 0.000 1.016 38 S CA 0.367 58.625 58.200 0.097 0.000 0.974 38 S CB -0.574 62.769 63.200 0.238 0.000 0.786 38 S HN 0.256 nan 8.310 nan 0.000 0.492 39 L N 0.655 121.769 121.223 -0.181 0.000 2.027 39 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 39 L C 2.349 179.035 176.870 -0.306 0.000 1.074 39 L CA 1.388 55.918 54.840 -0.516 0.000 0.745 39 L CB -0.392 41.050 42.059 -1.027 0.000 0.898 39 L HN 0.264 nan 8.230 nan 0.000 0.433 40 I N 0.036 120.516 120.570 -0.149 0.000 2.208 40 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 40 I C 2.574 178.668 176.117 -0.038 0.000 1.097 40 I CA 1.313 62.591 61.300 -0.036 0.000 1.363 40 I CB -1.360 36.697 38.000 0.095 0.000 1.051 40 I HN 0.392 nan 8.210 nan 0.000 0.413 41 E N 0.993 121.179 120.200 -0.024 0.000 2.118 41 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 41 E C 1.191 177.778 176.600 -0.021 0.000 0.992 41 E CA 0.876 57.273 56.400 -0.005 0.000 0.804 41 E CB 0.006 29.717 29.700 0.018 0.000 0.741 41 E HN 0.460 nan 8.360 nan 0.000 0.458 45 L N 0.525 121.751 121.223 0.005 0.000 2.051 45 L HA -0.159 4.181 4.340 -0.000 0.000 0.214 45 L C 1.448 178.335 176.870 0.029 0.000 1.076 45 L CA 1.791 56.643 54.840 0.019 0.000 0.758 45 L CB -0.088 41.980 42.059 0.015 0.000 0.890 45 L HN 0.609 nan 8.230 nan 0.000 0.433 49 S N 0.363 116.107 115.700 0.073 0.000 2.235 49 S HA 0.805 5.275 4.470 -0.000 0.000 0.152 49 S C -0.873 173.749 174.600 0.037 0.000 1.649 49 S CA 0.306 58.538 58.200 0.053 0.000 1.277 49 S CB 0.445 63.672 63.200 0.045 0.000 1.299 49 S HN 0.376 nan 8.310 nan 0.000 0.388 50 A N 2.070 124.909 122.820 0.032 0.000 2.524 50 A HA 0.800 5.120 4.320 -0.000 0.000 0.303 50 A C 0.114 177.706 177.584 0.014 0.000 1.195 50 A CA -0.614 51.437 52.037 0.024 0.000 0.651 50 A CB 0.434 19.453 19.000 0.030 0.000 1.323 50 A HN 0.378 nan 8.150 nan 0.000 0.479 51 E N -0.012 120.195 120.200 0.012 0.000 2.052 51 E HA 0.078 4.428 4.350 -0.000 0.000 0.192 51 E C 1.605 178.209 176.600 0.007 0.000 0.958 51 E CA 1.144 57.546 56.400 0.004 0.000 0.835 51 E CB -0.975 28.727 29.700 0.004 0.000 0.811 51 E HN 0.810 nan 8.360 nan 0.000 0.462 52 G N 1.159 109.973 108.800 0.022 0.000 3.155 52 G HA2 0.216 4.176 3.960 -0.000 0.000 0.213 52 G HA3 0.216 4.176 3.960 -0.000 0.000 0.213 52 G C 0.643 175.598 174.900 0.092 0.000 1.196 52 G CA 0.568 45.692 45.100 0.040 0.000 0.846 52 G HN 0.298 nan 8.290 nan 0.000 0.516 53 G N -0.518 108.335 108.800 0.090 0.000 3.247 53 G HA2 0.565 4.525 3.960 -0.000 0.000 0.163 53 G HA3 0.565 4.525 3.960 -0.000 0.000 0.163 53 G C -0.650 174.304 174.900 0.090 0.000 1.206 53 G CA -0.713 44.507 45.100 0.200 0.000 0.918 53 G HN 0.310 nan 8.290 nan 0.000 0.625 54 I N 0.656 121.265 120.570 0.065 0.000 2.545 54 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 54 I C -1.192 174.775 176.117 -0.249 0.000 1.040 54 I CA -0.848 60.314 61.300 -0.231 0.000 1.068 54 I CB 1.961 39.770 38.000 -0.319 0.000 1.251 54 I HN 0.763 nan 8.210 nan 0.000 0.424 55 E N 5.905 125.864 120.200 -0.403 0.000 2.340 55 E HA 0.463 4.813 4.350 -0.000 0.000 0.273 55 E C -1.950 174.379 176.600 -0.452 0.000 0.891 55 E CA -0.758 55.478 56.400 -0.274 0.000 0.757 55 E CB 1.992 31.637 29.700 -0.091 0.000 1.231 55 E HN 0.374 nan 8.360 nan 0.000 0.439 56 F N 1.799 121.737 119.950 -0.020 0.000 2.449 56 F HA 0.247 4.774 4.527 0.000 0.000 0.342 56 F C 0.249 176.041 175.800 -0.013 0.000 1.127 56 F CA -0.958 57.030 58.000 -0.020 0.000 0.975 56 F CB 1.085 40.076 39.000 -0.015 0.000 1.146 56 F HN 0.532 nan 8.300 nan 0.000 0.444 57 D N 1.694 122.166 120.400 0.121 0.000 2.356 57 D HA 0.344 4.984 4.640 -0.000 0.000 0.258 57 D C 1.320 177.671 176.300 0.084 0.000 1.279 57 D CA -0.144 53.903 54.000 0.077 0.000 1.016 57 D CB 0.324 41.146 40.800 0.037 0.000 1.107 57 D HN 0.460 nan 8.370 nan 0.000 0.544 58 A N -0.262 122.589 122.820 0.052 0.000 1.902 58 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 58 A C 1.507 179.113 177.584 0.037 0.000 1.181 58 A CA 1.704 53.764 52.037 0.039 0.000 0.623 58 A CB -0.851 18.165 19.000 0.026 0.000 0.818 58 A HN 0.715 nan 8.150 nan 0.000 0.443 59 D N -1.680 118.742 120.400 0.037 0.000 2.325 59 D HA 0.264 4.904 4.640 -0.000 0.000 0.234 59 D C 1.082 177.408 176.300 0.043 0.000 1.122 59 D CA 0.833 54.852 54.000 0.033 0.000 0.850 59 D CB -0.312 40.504 40.800 0.027 0.000 0.921 59 D HN 0.727 nan 8.370 nan 0.000 0.513 60 G N 0.258 109.097 108.800 0.065 0.000 2.175 60 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 60 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 60 G C 0.665 175.624 174.900 0.100 0.000 0.982 60 G CA -0.183 44.971 45.100 0.090 0.000 0.641 60 G HN 0.720 nan 8.290 nan 0.000 0.527 61 G N -0.859 107.982 108.800 0.068 0.000 2.544 61 G HA2 0.584 4.544 3.960 -0.000 0.000 0.242 61 G HA3 0.584 4.544 3.960 -0.000 0.000 0.242 61 G C -0.211 174.692 174.900 0.005 0.000 1.247 61 G CA 0.462 45.581 45.100 0.031 0.000 0.840 61 G HN 1.063 nan 8.290 nan 0.000 0.578 62 V N 0.830 120.706 119.914 -0.063 0.000 2.789 62 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 62 V C -0.049 175.916 176.094 -0.215 0.000 1.073 62 V CA -0.645 61.531 62.300 -0.207 0.000 0.921 62 V CB 2.045 33.736 31.823 -0.220 0.000 1.009 62 V HN 1.150 nan 8.190 nan 0.000 0.426 63 S N 4.599 120.124 115.700 -0.292 0.000 2.541 63 S HA 0.791 5.261 4.470 -0.000 0.000 0.280 63 S C -1.275 173.135 174.600 -0.318 0.000 1.112 63 S CA -0.782 57.278 58.200 -0.234 0.000 0.925 63 S CB 2.029 65.136 63.200 -0.155 0.000 1.067 63 S HN 0.413 nan 8.310 nan 0.000 0.479 64 I N 2.615 123.011 120.570 -0.291 0.000 2.389 64 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 64 I C 0.983 177.000 176.117 -0.167 0.000 0.999 64 I CA -0.252 60.831 61.300 -0.362 0.000 1.129 64 I CB 0.856 38.571 38.000 -0.476 0.000 1.288 64 I HN 0.991 nan 8.210 nan 0.000 0.444 65 G N 7.210 115.957 108.800 -0.088 0.000 2.557 65 G HA2 0.462 4.422 3.960 -0.000 0.000 0.292 65 G HA3 0.462 4.422 3.960 -0.000 0.000 0.292 65 G C -1.562 173.364 174.900 0.044 0.000 1.237 65 G CA -0.869 44.222 45.100 -0.014 0.000 0.978 65 G HN 0.423 nan 8.290 nan 0.000 0.498 66 P HA -0.073 nan 4.420 nan 0.000 0.218 66 P C 1.158 178.498 177.300 0.067 0.000 1.149 66 P CA 0.936 64.066 63.100 0.048 0.000 0.817 66 P CB 0.348 32.063 31.700 0.025 0.000 0.785 67 E N -0.379 119.860 120.200 0.065 0.000 2.058 67 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 67 E C 1.956 178.595 176.600 0.065 0.000 0.997 67 E CA 0.912 57.342 56.400 0.050 0.000 0.801 67 E CB -1.212 28.513 29.700 0.041 0.000 0.746 67 E HN 0.267 nan 8.360 nan 0.000 0.450 68 F N 1.834 121.759 119.950 -0.041 0.000 2.075 68 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 68 F C 2.625 178.397 175.800 -0.047 0.000 1.113 68 F CA 1.656 59.624 58.000 -0.054 0.000 1.218 68 F CB -0.187 38.773 39.000 -0.066 0.000 0.984 68 F HN -0.122 nan 8.300 nan 0.000 0.472 69 R N 0.069 120.762 120.500 0.322 0.000 2.096 69 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 69 R C 2.429 178.783 176.300 0.089 0.000 1.139 69 R CA 1.609 57.832 56.100 0.205 0.000 0.952 69 R CB -0.821 29.552 30.300 0.122 0.000 0.854 69 R HN 0.415 nan 8.270 nan 0.000 0.436 70 A N 0.815 123.665 122.820 0.049 0.000 1.865 70 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 70 A C 2.195 179.761 177.584 -0.030 0.000 1.191 70 A CA 1.467 53.513 52.037 0.015 0.000 0.623 70 A CB -0.680 18.324 19.000 0.007 0.000 0.826 70 A HN 0.314 nan 8.150 nan 0.000 0.444 71 L N -0.798 120.373 121.223 -0.087 0.000 1.994 71 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 71 L C 2.810 179.599 176.870 -0.135 0.000 1.071 71 L CA 1.736 56.489 54.840 -0.144 0.000 0.745 71 L CB -0.578 41.327 42.059 -0.258 0.000 0.892 71 L HN 0.509 nan 8.230 nan 0.000 0.431 72 E N 0.657 120.749 120.200 -0.179 0.000 2.097 72 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 72 E C 2.035 178.609 176.600 -0.044 0.000 1.000 72 E CA 1.638 57.997 56.400 -0.069 0.000 0.804 72 E CB -0.206 29.511 29.700 0.028 0.000 0.740 72 E HN 0.483 nan 8.360 nan 0.000 0.454 73 G N 0.823 109.568 108.800 -0.092 0.000 2.446 73 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 73 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 73 G C 1.762 176.402 174.900 -0.433 0.000 1.168 73 G CA 1.671 46.619 45.100 -0.254 0.000 0.771 73 G HN 0.452 nan 8.290 nan 0.000 0.551 74 A N -0.054 122.660 122.820 -0.177 0.000 1.902 74 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 74 A C 2.163 179.659 177.584 -0.146 0.000 1.181 74 A CA 1.638 53.587 52.037 -0.146 0.000 0.623 74 A CB -0.781 18.179 19.000 -0.066 0.000 0.818 74 A HN 0.607 nan 8.150 nan 0.000 0.443 75 W N 0.895 122.019 121.300 -0.292 0.000 2.363 75 W HA -0.126 4.533 4.660 -0.000 0.000 0.296 75 W C 2.299 178.644 176.519 -0.291 0.000 1.212 75 W CA 2.040 59.230 57.345 -0.258 0.000 1.260 75 W CB -0.221 29.108 29.460 -0.217 0.000 1.131 75 W HN 0.353 nan 8.180 nan 0.000 0.530 76 A N 0.572 123.120 122.820 -0.454 0.000 1.858 76 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 76 A C 1.841 179.064 177.584 -0.602 0.000 1.190 76 A CA 1.992 53.563 52.037 -0.778 0.000 0.617 76 A CB -1.018 17.169 19.000 -1.356 0.000 0.827 76 A HN 0.483 nan 8.150 nan 0.000 0.443 77 E N -0.662 119.169 120.200 -0.615 0.000 2.160 77 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 77 E C 2.071 178.534 176.600 -0.228 0.000 0.991 77 E CA 0.717 56.937 56.400 -0.301 0.000 0.810 77 E CB -0.351 29.233 29.700 -0.194 0.000 0.742 77 E HN 0.635 nan 8.360 nan 0.000 0.466 78 G N 1.352 109.976 108.800 -0.294 0.000 2.433 78 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 78 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 78 G C 1.866 176.578 174.900 -0.314 0.000 1.186 78 G CA 1.318 46.256 45.100 -0.271 0.000 0.779 78 G HN 0.289 nan 8.290 nan 0.000 0.543 79 V N -0.850 118.782 119.914 -0.471 0.000 2.407 79 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 79 V C 2.713 178.692 176.094 -0.192 0.000 1.055 79 V CA 1.684 63.742 62.300 -0.403 0.000 1.049 79 V CB -0.923 30.576 31.823 -0.541 0.000 0.662 79 V HN 0.141 nan 8.190 nan 0.000 0.455 80 V N 1.123 120.952 119.914 -0.140 0.000 2.332 80 V HA -0.058 4.062 4.120 -0.000 0.000 0.248 80 V C 2.190 178.255 176.094 -0.049 0.000 1.055 80 V CA 1.452 63.730 62.300 -0.037 0.000 1.038 80 V CB -1.250 30.595 31.823 0.036 0.000 0.651 80 V HN 0.769 nan 8.190 nan 0.000 0.450 84 R N 0.988 121.468 120.500 -0.034 0.000 2.159 84 R HA -0.011 4.329 4.340 -0.000 0.000 0.237 84 R C 1.786 178.069 176.300 -0.030 0.000 1.131 84 R CA 1.845 57.931 56.100 -0.022 0.000 0.982 84 R CB -0.302 29.991 30.300 -0.012 0.000 0.868 84 R HN 0.615 nan 8.270 nan 0.000 0.453 85 A N -1.383 121.414 122.820 -0.038 0.000 2.238 85 A HA 0.300 4.620 4.320 -0.000 0.000 0.208 85 A C 1.284 178.840 177.584 -0.047 0.000 1.177 85 A CA 0.689 52.704 52.037 -0.038 0.000 0.804 85 A CB -0.149 18.830 19.000 -0.036 0.000 0.823 85 A HN 0.453 nan 8.150 nan 0.000 0.482 86 G N -2.402 106.361 108.800 -0.062 0.000 2.179 86 G HA2 0.146 4.106 3.960 -0.000 0.000 0.220 86 G HA3 0.146 4.106 3.960 -0.000 0.000 0.220 86 G C 0.308 175.134 174.900 -0.123 0.000 0.990 86 G CA 0.037 45.088 45.100 -0.082 0.000 0.646 86 G HN 1.542 nan 8.290 nan 0.000 0.517 87 A N 0.574 123.322 122.820 -0.121 0.000 2.301 87 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 87 A C 0.608 178.039 177.584 -0.255 0.000 1.185 87 A CA -0.387 51.553 52.037 -0.161 0.000 0.830 87 A CB 0.393 19.345 19.000 -0.081 0.000 1.112 87 A HN 0.439 nan 8.150 nan 0.000 0.508 88 R N 1.839 122.051 120.500 -0.480 0.000 2.370 88 R HA 0.316 4.656 4.340 -0.000 0.000 0.309 88 R C -0.674 175.375 176.300 -0.419 0.000 1.059 88 R CA 0.023 55.593 56.100 -0.884 0.000 0.981 88 R CB 0.336 29.386 30.300 -2.084 0.000 0.972 88 R HN 0.503 nan 8.270 nan 0.000 0.437 89 I N 5.032 125.547 120.570 -0.091 0.000 2.433 89 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 89 I C 0.210 176.522 176.117 0.326 0.000 1.001 89 I CA -0.848 60.550 61.300 0.163 0.000 1.119 89 I CB 1.558 39.617 38.000 0.098 0.000 1.289 89 I HN 0.546 nan 8.210 nan 0.000 0.438 90 I N 6.656 127.391 120.570 0.276 0.000 2.404 90 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 90 I C -0.372 175.795 176.117 0.082 0.000 0.992 90 I CA -0.491 60.896 61.300 0.144 0.000 1.149 90 I CB 2.005 40.056 38.000 0.085 0.000 1.315 90 I HN 0.328 nan 8.210 nan 0.000 0.446 91 I N 5.819 126.385 120.570 -0.006 0.000 2.499 91 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 91 I C -1.098 175.012 176.117 -0.012 0.000 1.048 91 I CA -0.660 60.655 61.300 0.025 0.000 1.062 91 I CB 2.128 40.057 38.000 -0.118 0.000 1.238 91 I HN 0.572 nan 8.210 nan 0.000 0.426 92 D N 4.870 125.325 120.400 0.092 0.000 2.256 92 D HA 0.497 5.137 4.640 -0.000 0.000 0.246 92 D C -1.332 175.064 176.300 0.160 0.000 1.042 92 D CA -0.265 53.765 54.000 0.050 0.000 0.841 92 D CB 3.195 44.010 40.800 0.026 0.000 1.223 92 D HN 0.300 nan 8.370 nan 0.000 0.470 93 D N 0.751 121.219 120.400 0.114 0.000 2.610 93 D HA 0.419 5.059 4.640 -0.000 0.000 0.271 93 D C -1.491 174.876 176.300 0.112 0.000 1.174 93 D CA -0.802 53.361 54.000 0.270 0.000 0.949 93 D CB 2.480 43.654 40.800 0.624 0.000 1.430 93 D HN 0.141 nan 8.370 nan 0.000 0.467 94 V N 2.555 122.612 119.914 0.238 0.000 2.357 94 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 94 V C -0.384 175.924 176.094 0.356 0.000 1.015 94 V CA -0.732 61.653 62.300 0.143 0.000 0.827 94 V CB 0.775 32.657 31.823 0.099 0.000 1.018 94 V HN 0.366 nan 8.190 nan 0.000 0.432 95 F N 5.301 125.321 119.950 0.117 0.000 2.685 95 F HA 0.235 4.762 4.527 0.000 0.000 0.349 95 F C 1.463 177.296 175.800 0.056 0.000 1.294 95 F CA -0.519 57.559 58.000 0.130 0.000 1.201 95 F CB -0.708 38.383 39.000 0.152 0.000 1.615 95 F HN 0.411 nan 8.300 nan 0.000 0.674 96 L N 1.081 122.431 121.223 0.211 0.000 2.079 96 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 96 L C 2.326 179.246 176.870 0.082 0.000 1.081 96 L CA 1.484 56.382 54.840 0.096 0.000 0.752 96 L CB -0.577 41.499 42.059 0.029 0.000 0.896 96 L HN 0.599 nan 8.230 nan 0.000 0.433 97 G N -1.035 107.815 108.800 0.082 0.000 3.181 97 G HA2 0.346 4.306 3.960 -0.000 0.000 0.219 97 G HA3 0.346 4.306 3.960 -0.000 0.000 0.219 97 G C 1.082 176.017 174.900 0.058 0.000 1.182 97 G CA 0.401 45.527 45.100 0.044 0.000 0.791 97 G HN 0.515 nan 8.290 nan 0.000 0.537 98 G N 0.515 109.390 108.800 0.126 0.000 2.634 98 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.309 98 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.309 98 G C 1.631 176.587 174.900 0.093 0.000 1.265 98 G CA 1.438 46.624 45.100 0.143 0.000 0.998 98 G HN 1.227 nan 8.290 nan 0.000 0.551 99 A N -0.356 122.489 122.820 0.041 0.000 1.917 99 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 99 A C 3.089 180.634 177.584 -0.065 0.000 1.182 99 A CA 3.826 55.850 52.037 -0.022 0.000 0.633 99 A CB -1.168 17.811 19.000 -0.035 0.000 0.819 99 A HN 2.315 nan 8.150 nan 0.000 0.448 100 A N -0.138 122.652 122.820 -0.049 0.000 1.917 100 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 100 A C 2.533 180.054 177.584 -0.105 0.000 1.182 100 A CA 2.463 54.461 52.037 -0.066 0.000 0.633 100 A CB -1.114 17.860 19.000 -0.043 0.000 0.819 100 A HN 1.192 nan 8.150 nan 0.000 0.448 101 A N -0.905 121.830 122.820 -0.142 0.000 1.902 101 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 101 A C 2.204 179.567 177.584 -0.367 0.000 1.181 101 A CA 1.968 53.841 52.037 -0.273 0.000 0.623 101 A CB -0.611 18.170 19.000 -0.365 0.000 0.818 101 A HN 0.694 nan 8.150 nan 0.000 0.443 102 Q N -0.825 118.744 119.800 -0.384 0.000 2.084 102 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 102 Q C 1.872 177.857 176.000 -0.025 0.000 0.978 102 Q CA 1.665 57.364 55.803 -0.174 0.000 0.844 102 Q CB -0.115 28.527 28.738 -0.160 0.000 0.898 102 Q HN 0.562 nan 8.270 nan 0.000 0.426 103 E N 0.519 120.667 120.200 -0.087 0.000 2.085 103 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 103 E C 1.906 178.474 176.600 -0.054 0.000 0.994 103 E CA 1.043 57.402 56.400 -0.069 0.000 0.801 103 E CB -0.246 29.401 29.700 -0.089 0.000 0.743 103 E HN 0.361 nan 8.360 nan 0.000 0.453 104 R N -0.552 119.898 120.500 -0.083 0.000 2.080 104 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 104 R C 2.274 178.530 176.300 -0.072 0.000 1.137 104 R CA 1.840 57.842 56.100 -0.164 0.000 0.943 104 R CB -0.413 29.802 30.300 -0.142 0.000 0.846 104 R HN 0.204 nan 8.270 nan 0.000 0.431 105 W N 0.415 121.794 121.300 0.131 0.000 2.363 105 W HA -0.098 4.562 4.660 0.000 0.000 0.296 105 W C 2.556 179.264 176.519 0.316 0.000 1.212 105 W CA 1.009 58.555 57.345 0.335 0.000 1.260 105 W CB -0.037 29.675 29.460 0.419 0.000 1.131 105 W HN 0.143 nan 8.180 nan 0.000 0.530 106 R N 0.279 121.063 120.500 0.474 0.000 2.081 106 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 106 R C 2.522 178.914 176.300 0.153 0.000 1.131 106 R CA 1.990 58.285 56.100 0.325 0.000 0.960 106 R CB -0.730 29.645 30.300 0.126 0.000 0.856 106 R HN 0.198 nan 8.270 nan 0.000 0.436 107 S N -0.011 115.668 115.700 -0.034 0.000 2.368 107 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 107 S C 1.861 176.371 174.600 -0.150 0.000 1.030 107 S CA 1.122 59.208 58.200 -0.190 0.000 0.999 107 S CB -0.546 62.395 63.200 -0.431 0.000 0.844 107 S HN 0.295 nan 8.310 nan 0.000 0.459 108 F N 1.131 121.139 119.950 0.096 0.000 2.234 108 F HA 0.106 4.633 4.527 -0.000 0.000 0.296 108 F C 2.616 178.494 175.800 0.129 0.000 1.089 108 F CA 0.510 58.559 58.000 0.081 0.000 1.343 108 F CB -0.338 38.685 39.000 0.038 0.000 1.040 108 F HN 0.092 nan 8.300 nan 0.000 0.498 109 V N -0.164 119.982 119.914 0.387 0.000 2.427 109 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 109 V C 1.839 178.050 176.094 0.195 0.000 1.051 109 V CA 1.306 63.780 62.300 0.289 0.000 1.048 109 V CB -1.192 30.829 31.823 0.331 0.000 0.666 109 V HN 0.613 nan 8.190 nan 0.000 0.456 110 G N 1.357 110.260 108.800 0.172 0.000 2.574 110 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.286 110 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.286 110 G C 0.284 175.256 174.900 0.120 0.000 1.212 110 G CA 0.580 45.751 45.100 0.118 0.000 0.979 110 G HN 0.712 nan 8.290 nan 0.000 0.557 111 D N 0.091 120.546 120.400 0.093 0.000 2.319 111 D HA 0.394 5.034 4.640 -0.000 0.000 0.230 111 D C 1.064 177.418 176.300 0.091 0.000 1.094 111 D CA -0.059 53.993 54.000 0.088 0.000 0.856 111 D CB 0.213 41.051 40.800 0.064 0.000 0.915 111 D HN 0.534 nan 8.370 nan 0.000 0.517 112 L N 1.280 122.562 121.223 0.098 0.000 2.490 112 L HA 0.105 4.445 4.340 -0.000 0.000 0.274 112 L C 0.088 177.014 176.870 0.094 0.000 1.201 112 L CA 0.158 55.048 54.840 0.082 0.000 0.869 112 L CB 0.581 42.685 42.059 0.075 0.000 1.123 112 L HN 0.029 nan 8.230 nan 0.000 0.484 113 D N 4.381 124.828 120.400 0.078 0.000 2.346 113 D HA 0.123 4.763 4.640 -0.000 0.000 0.260 113 D C -0.986 175.357 176.300 0.073 0.000 1.252 113 D CA 0.074 54.129 54.000 0.091 0.000 0.895 113 D CB 0.572 41.422 40.800 0.083 0.000 1.097 113 D HN 0.304 nan 8.370 nan 0.000 0.489 114 V N 5.287 125.247 119.914 0.077 0.000 2.628 114 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 114 V C 0.146 176.214 176.094 -0.043 0.000 1.045 114 V CA -0.963 61.297 62.300 -0.067 0.000 0.905 114 V CB 2.364 34.026 31.823 -0.268 0.000 0.997 114 V HN 0.484 nan 8.190 nan 0.000 0.436 115 L N 4.463 125.611 121.223 -0.124 0.000 2.277 115 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 115 L C -1.364 175.439 176.870 -0.111 0.000 1.028 115 L CA -0.231 54.597 54.840 -0.019 0.000 0.835 115 L CB 0.759 42.813 42.059 -0.008 0.000 1.215 115 L HN 0.748 nan 8.230 nan 0.000 0.425 116 W N 5.409 126.749 121.300 0.067 0.000 2.388 116 W HA 0.406 5.066 4.660 -0.000 0.000 0.308 116 W C -0.065 176.531 176.519 0.128 0.000 1.263 116 W CA -0.316 57.101 57.345 0.121 0.000 1.286 116 W CB 0.998 30.564 29.460 0.178 0.000 1.294 116 W HN 0.147 nan 8.180 nan 0.000 0.493 117 V N 3.645 123.681 119.914 0.204 0.000 2.513 117 V HA 0.777 4.897 4.120 -0.000 0.000 0.299 117 V C 0.430 176.346 176.094 -0.297 0.000 1.035 117 V CA -1.019 61.262 62.300 -0.031 0.000 0.889 117 V CB 1.476 33.223 31.823 -0.125 0.000 0.988 117 V HN 0.617 nan 8.190 nan 0.000 0.440 118 G N 2.824 111.136 108.800 -0.813 0.000 2.368 118 G HA2 0.575 4.535 3.960 -0.000 0.000 0.320 118 G HA3 0.575 4.535 3.960 -0.000 0.000 0.320 118 G C -1.013 173.555 174.900 -0.553 0.000 1.158 118 G CA -0.380 43.906 45.100 -1.356 0.000 0.912 118 G HN 0.552 nan 8.290 nan 0.000 0.456 119 V N 3.941 123.685 119.914 -0.284 0.000 2.304 119 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 119 V C 0.379 176.424 176.094 -0.081 0.000 1.018 119 V CA -0.739 61.460 62.300 -0.168 0.000 0.814 119 V CB 0.618 32.363 31.823 -0.129 0.000 1.021 119 V HN 0.733 nan 8.190 nan 0.000 0.440 120 R N 2.354 122.749 120.500 -0.175 0.000 2.674 120 R HA 0.858 5.198 4.340 -0.000 0.000 0.266 120 R C -0.770 175.460 176.300 -0.117 0.000 1.016 120 R CA -0.443 55.552 56.100 -0.174 0.000 1.062 120 R CB 1.871 32.015 30.300 -0.260 0.000 1.142 120 R HN 0.673 nan 8.270 nan 0.000 0.517 121 C N 1.139 120.372 119.300 -0.111 0.000 3.218 121 C HA 0.142 4.602 4.460 -0.000 0.000 0.420 121 C C -1.454 173.461 174.990 -0.125 0.000 0.987 121 C CA -0.922 58.027 59.018 -0.115 0.000 1.196 121 C CB 1.198 28.869 27.740 -0.115 0.000 1.576 121 C HN 0.815 nan 8.230 nan 0.000 0.594 122 D N 2.721 123.077 120.400 -0.074 0.000 2.488 122 D HA 0.169 4.809 4.640 -0.000 0.000 0.238 122 D C 1.269 177.533 176.300 -0.060 0.000 1.138 122 D CA 1.185 55.186 54.000 0.002 0.000 0.873 122 D CB 1.326 42.149 40.800 0.037 0.000 1.183 122 D HN 0.901 nan 8.370 nan 0.000 0.458 123 G N 2.116 110.892 108.800 -0.040 0.000 2.491 123 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 123 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 123 G C 1.487 176.385 174.900 -0.002 0.000 1.180 123 G CA 1.305 46.368 45.100 -0.061 0.000 0.774 123 G HN 0.575 nan 8.290 nan 0.000 0.562 124 A N -0.145 122.700 122.820 0.042 0.000 1.902 124 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 124 A C 2.634 180.215 177.584 -0.005 0.000 1.181 124 A CA 1.979 54.030 52.037 0.024 0.000 0.623 124 A CB -0.644 18.378 19.000 0.036 0.000 0.818 124 A HN 0.299 nan 8.150 nan 0.000 0.443 125 V N -0.200 119.701 119.914 -0.021 0.000 2.307 125 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 125 V C 3.066 179.128 176.094 -0.053 0.000 1.045 125 V CA 1.878 64.150 62.300 -0.046 0.000 1.024 125 V CB -1.261 30.513 31.823 -0.083 0.000 0.651 125 V HN 0.622 nan 8.190 nan 0.000 0.449 126 A N -0.393 122.388 122.820 -0.064 0.000 1.883 126 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 126 A C 2.291 179.846 177.584 -0.047 0.000 1.186 126 A CA 2.170 54.167 52.037 -0.067 0.000 0.624 126 A CB -0.605 18.341 19.000 -0.089 0.000 0.822 126 A HN 0.628 nan 8.150 nan 0.000 0.444 127 E N -0.605 119.574 120.200 -0.035 0.000 2.097 127 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 127 E C 2.085 178.672 176.600 -0.022 0.000 1.000 127 E CA 1.230 57.617 56.400 -0.022 0.000 0.804 127 E CB -0.459 29.236 29.700 -0.008 0.000 0.740 127 E HN 0.531 nan 8.360 nan 0.000 0.454 128 G N 0.741 109.528 108.800 -0.022 0.000 2.421 128 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 128 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 128 G C 1.630 176.514 174.900 -0.027 0.000 1.171 128 G CA 0.784 45.871 45.100 -0.021 0.000 0.775 128 G HN 0.200 nan 8.290 nan 0.000 0.543 129 R N 0.128 120.607 120.500 -0.035 0.000 2.120 129 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 129 R C 2.428 178.707 176.300 -0.035 0.000 1.123 129 R CA 1.157 57.234 56.100 -0.038 0.000 0.975 129 R CB -0.272 29.999 30.300 -0.048 0.000 0.866 129 R HN 0.526 nan 8.270 nan 0.000 0.446 130 E N 0.147 120.327 120.200 -0.033 0.000 2.077 130 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 130 E C 1.263 177.846 176.600 -0.029 0.000 0.989 130 E CA 1.630 58.011 56.400 -0.031 0.000 0.800 130 E CB 0.170 29.853 29.700 -0.028 0.000 0.746 130 E HN 0.226 nan 8.360 nan 0.000 0.452 131 T N 0.391 114.930 114.554 -0.025 0.000 2.812 131 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 131 T C 1.865 176.551 174.700 -0.023 0.000 1.042 131 T CA 1.116 63.203 62.100 -0.022 0.000 1.140 131 T CB -0.265 68.593 68.868 -0.017 0.000 0.870 131 T HN 0.322 nan 8.240 nan 0.000 0.445 132 A N 1.776 124.582 122.820 -0.024 0.000 1.908 132 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 132 A C 2.296 179.865 177.584 -0.026 0.000 1.181 132 A CA 1.688 53.710 52.037 -0.024 0.000 0.627 132 A CB -0.587 18.398 19.000 -0.026 0.000 0.818 132 A HN 0.375 nan 8.150 nan 0.000 0.445 133 R N -1.058 119.424 120.500 -0.029 0.000 2.148 133 R HA 0.001 4.341 4.340 -0.000 0.000 0.227 133 R C 1.270 177.551 176.300 -0.031 0.000 1.103 133 R CA 1.093 57.174 56.100 -0.031 0.000 0.983 133 R CB -0.318 29.961 30.300 -0.034 0.000 0.874 133 R HN 0.858 nan 8.270 nan 0.000 0.451 134 G N 1.393 110.174 108.800 -0.031 0.000 2.132 134 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.228 134 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.228 134 G C -0.782 174.094 174.900 -0.040 0.000 1.000 134 G CA 0.197 45.278 45.100 -0.032 0.000 0.693 134 G HN 0.442 nan 8.290 nan 0.000 0.515 135 D N -0.399 119.974 120.400 -0.045 0.000 2.525 135 D HA 0.311 4.951 4.640 -0.000 0.000 0.235 135 D C 1.825 178.082 176.300 -0.070 0.000 1.137 135 D CA 0.082 54.045 54.000 -0.060 0.000 0.868 135 D CB 0.508 41.273 40.800 -0.058 0.000 1.180 135 D HN 0.424 nan 8.370 nan 0.000 0.465 136 R N 1.159 121.602 120.500 -0.095 0.000 2.113 136 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 136 R C 0.662 176.902 176.300 -0.099 0.000 1.129 136 R CA 1.185 57.223 56.100 -0.103 0.000 0.915 136 R CB -0.489 29.725 30.300 -0.144 0.000 0.837 136 R HN 0.460 nan 8.270 nan 0.000 0.430 137 V N -0.582 119.250 119.914 -0.136 0.000 2.353 137 V HA 0.585 4.705 4.120 -0.000 0.000 0.264 137 V C 0.034 176.098 176.094 -0.050 0.000 1.049 137 V CA -1.049 61.193 62.300 -0.095 0.000 0.896 137 V CB 0.771 32.516 31.823 -0.131 0.000 1.025 137 V HN 0.256 nan 8.190 nan 0.000 0.475 138 A N 4.443 127.246 122.820 -0.028 0.000 2.351 138 A HA 0.896 5.216 4.320 -0.000 0.000 0.257 138 A C 0.979 178.565 177.584 0.003 0.000 1.087 138 A CA 0.511 52.540 52.037 -0.014 0.000 0.798 138 A CB 0.135 19.128 19.000 -0.012 0.000 1.033 138 A HN 2.735 nan 8.150 nan 0.000 0.488 142 A N 0.758 123.565 122.820 -0.021 0.000 1.858 142 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 142 A C 1.920 179.511 177.584 0.012 0.000 1.190 142 A CA 2.117 54.151 52.037 -0.004 0.000 0.617 142 A CB -0.627 18.389 19.000 0.026 0.000 0.827 142 A HN 0.508 nan 8.150 nan 0.000 0.443 143 K N -0.507 119.906 120.400 0.022 0.000 2.152 143 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 143 K C 2.042 178.658 176.600 0.027 0.000 1.048 143 K CA 1.803 58.111 56.287 0.036 0.000 0.933 143 K CB -0.162 32.358 32.500 0.034 0.000 0.721 143 K HN 0.685 nan 8.250 nan 0.000 0.447 144 Q N -0.609 119.187 119.800 -0.007 0.000 2.384 144 Q HA 0.180 4.520 4.340 -0.000 0.000 0.207 144 Q C 1.935 177.884 176.000 -0.085 0.000 0.904 144 Q CA 0.311 56.099 55.803 -0.025 0.000 0.933 144 Q CB 0.359 29.084 28.738 -0.023 0.000 1.077 144 Q HN 0.235 nan 8.270 nan 0.000 0.522 145 A N 0.702 123.415 122.820 -0.178 0.000 1.971 145 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 145 A C 1.226 178.522 177.584 -0.480 0.000 1.182 145 A CA 1.691 53.473 52.037 -0.425 0.000 0.649 145 A CB -0.477 18.082 19.000 -0.735 0.000 0.818 145 A HN 0.489 nan 8.150 nan 0.000 0.458 146 Y N -1.882 118.498 120.300 0.133 0.000 2.664 146 Y HA 0.088 4.638 4.550 -0.000 0.000 0.278 146 Y C 2.450 178.453 175.900 0.171 0.000 1.130 146 Y CA 0.344 58.558 58.100 0.189 0.000 1.260 146 Y CB -0.233 38.296 38.460 0.115 0.000 1.369 146 Y HN 0.115 nan 8.280 nan 0.000 0.499 147 V N -0.642 119.415 119.914 0.239 0.000 2.380 147 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 147 V C 2.068 178.231 176.094 0.114 0.000 1.063 147 V CA 1.812 64.207 62.300 0.157 0.000 1.055 147 V CB -1.765 30.124 31.823 0.109 0.000 0.657 147 V HN 0.356 nan 8.190 nan 0.000 0.455 148 V N -0.828 119.103 119.914 0.028 0.000 2.828 148 V HA -0.237 3.883 4.120 -0.000 0.000 0.260 148 V C 2.131 178.198 176.094 -0.046 0.000 1.101 148 V CA 2.429 64.709 62.300 -0.034 0.000 1.123 148 V CB -1.814 29.902 31.823 -0.179 0.000 0.704 148 V HN 0.713 nan 8.190 nan 0.000 0.493 149 H N -0.231 118.960 119.070 0.202 0.000 2.648 149 H HA 0.342 4.898 4.556 -0.000 0.000 0.265 149 H C 1.102 176.528 175.328 0.163 0.000 0.961 149 H CA 0.196 56.388 56.048 0.240 0.000 1.185 149 H CB 0.279 30.200 29.762 0.264 0.000 1.449 149 H HN 0.553 nan 8.280 nan 0.000 0.523 150 E N 1.123 121.460 120.200 0.229 0.000 2.498 150 E HA 0.015 4.365 4.350 -0.000 0.000 0.252 150 E C 0.734 177.388 176.600 0.090 0.000 1.025 150 E CA 0.655 57.141 56.400 0.145 0.000 0.938 150 E CB -0.022 29.746 29.700 0.114 0.000 0.947 150 E HN 0.663 nan 8.360 nan 0.000 0.478 151 G N 2.974 111.806 108.800 0.053 0.000 2.162 151 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 151 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 151 G C 0.158 175.027 174.900 -0.051 0.000 0.976 151 G CA 0.224 45.324 45.100 -0.000 0.000 0.655 151 G HN 0.497 nan 8.290 nan 0.000 0.533 152 V N 0.910 120.788 119.914 -0.061 0.000 2.432 152 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 152 V C 0.485 176.276 176.094 -0.504 0.000 1.043 152 V CA -0.472 61.692 62.300 -0.226 0.000 0.925 152 V CB 1.518 33.259 31.823 -0.137 0.000 0.985 152 V HN 0.397 nan 8.190 nan 0.000 0.466 153 E N 4.100 124.001 120.200 -0.498 0.000 2.197 153 E HA 0.512 4.862 4.350 -0.000 0.000 0.281 153 E C -1.498 174.811 176.600 -0.485 0.000 0.995 153 E CA -0.309 55.835 56.400 -0.427 0.000 0.808 153 E CB 1.366 30.889 29.700 -0.296 0.000 1.093 153 E HN 0.648 nan 8.360 nan 0.000 0.394 154 Y N 0.727 121.049 120.300 0.036 0.000 2.524 154 Y HA 0.187 4.737 4.550 0.000 0.000 0.344 154 Y C 0.865 176.810 175.900 0.074 0.000 1.012 154 Y CA -0.908 57.252 58.100 0.099 0.000 1.068 154 Y CB 1.599 40.110 38.460 0.085 0.000 1.249 154 Y HN 0.488 nan 8.280 nan 0.000 0.468 155 D N 0.617 121.197 120.400 0.301 0.000 2.271 155 D HA 0.093 4.733 4.640 -0.000 0.000 0.206 155 D C -0.382 175.928 176.300 0.018 0.000 0.967 155 D CA 1.106 55.206 54.000 0.166 0.000 0.867 155 D CB 0.823 41.742 40.800 0.198 0.000 0.960 155 D HN 0.142 nan 8.370 nan 0.000 0.509 156 V N 0.592 120.495 119.914 -0.018 0.000 2.932 156 V HA 0.326 4.446 4.120 -0.000 0.000 0.307 156 V C -0.724 175.279 176.094 -0.152 0.000 1.147 156 V CA -0.892 61.284 62.300 -0.208 0.000 0.951 156 V CB 3.068 34.618 31.823 -0.456 0.000 1.031 156 V HN -0.181 nan 8.190 nan 0.000 0.426 157 E N 1.668 121.777 120.200 -0.151 0.000 2.234 157 E HA 0.733 5.083 4.350 -0.000 0.000 0.266 157 E C -1.323 175.185 176.600 -0.154 0.000 0.877 157 E CA -0.686 55.598 56.400 -0.193 0.000 0.758 157 E CB 2.845 32.469 29.700 -0.127 0.000 1.170 157 E HN 0.682 nan 8.360 nan 0.000 0.415 158 V N -0.645 119.161 119.914 -0.180 0.000 2.914 158 V HA 0.626 4.746 4.120 -0.000 0.000 0.314 158 V C -0.826 175.189 176.094 -0.132 0.000 1.084 158 V CA -0.843 61.380 62.300 -0.127 0.000 0.963 158 V CB 2.210 33.958 31.823 -0.125 0.000 1.025 158 V HN 0.637 nan 8.190 nan 0.000 0.432 159 D N 2.330 122.674 120.400 -0.093 0.000 2.505 159 D HA 0.312 4.951 4.640 -0.000 0.000 0.250 159 D C 0.891 177.139 176.300 -0.085 0.000 1.164 159 D CA 0.288 54.235 54.000 -0.090 0.000 0.870 159 D CB 2.344 43.112 40.800 -0.054 0.000 1.160 159 D HN 0.950 nan 8.370 nan 0.000 0.549 160 T N 0.043 114.533 114.554 -0.107 0.000 3.194 160 T HA -0.020 4.330 4.350 -0.000 0.000 0.251 160 T C 1.455 176.066 174.700 -0.148 0.000 1.132 160 T CA 0.427 62.459 62.100 -0.114 0.000 1.028 160 T CB -0.069 68.731 68.868 -0.113 0.000 0.976 160 T HN 0.224 nan 8.240 nan 0.000 0.535 161 T N 1.620 116.058 114.554 -0.194 0.000 2.746 161 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 161 T C 0.921 175.267 174.700 -0.589 0.000 1.039 161 T CA 1.633 63.503 62.100 -0.383 0.000 1.142 161 T CB -0.291 68.324 68.868 -0.422 0.000 0.866 161 T HN 0.765 nan 8.240 nan 0.000 0.444 162 H N -0.719 118.334 119.070 -0.029 0.000 2.885 162 H HA 0.353 4.908 4.556 -0.000 0.000 0.254 162 H C -0.330 174.978 175.328 -0.032 0.000 1.185 162 H CA -0.385 55.648 56.048 -0.025 0.000 1.029 162 H CB 0.661 30.415 29.762 -0.014 0.000 1.743 162 H HN -0.103 nan 8.280 nan 0.000 0.632 163 K N 1.506 121.912 120.400 0.011 0.000 2.378 163 K HA 0.244 4.564 4.320 -0.000 0.000 0.252 163 K C -0.060 176.494 176.600 -0.077 0.000 0.931 163 K CA -0.590 55.684 56.287 -0.022 0.000 0.794 163 K CB 2.455 34.939 32.500 -0.028 0.000 1.181 163 K HN 0.164 nan 8.250 nan 0.000 0.425 164 E N 0.731 120.869 120.200 -0.103 0.000 2.392 164 E HA 0.079 4.429 4.350 -0.000 0.000 0.256 164 E C 0.809 177.287 176.600 -0.204 0.000 1.145 164 E CA 0.070 56.382 56.400 -0.147 0.000 0.929 164 E CB 0.775 30.375 29.700 -0.168 0.000 0.998 164 E HN 0.422 nan 8.360 nan 0.000 0.442 165 S N 0.850 116.430 115.700 -0.200 0.000 2.359 165 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 165 S C 1.873 176.277 174.600 -0.327 0.000 1.035 165 S CA 1.009 59.079 58.200 -0.216 0.000 1.018 165 S CB -0.197 62.900 63.200 -0.172 0.000 0.876 165 S HN 0.505 nan 8.310 nan 0.000 0.448 166 I N 2.090 122.402 120.570 -0.431 0.000 2.208 166 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 166 I C 2.109 177.504 176.117 -1.203 0.000 1.097 166 I CA 1.616 62.472 61.300 -0.741 0.000 1.363 166 I CB -0.380 37.183 38.000 -0.727 0.000 1.051 166 I HN 0.312 nan 8.210 nan 0.000 0.413 167 E N -0.629 119.030 120.200 -0.903 0.000 2.051 167 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 167 E C 2.362 178.814 176.600 -0.248 0.000 0.991 167 E CA 1.715 57.763 56.400 -0.587 0.000 0.799 167 E CB -0.399 29.162 29.700 -0.232 0.000 0.748 167 E HN 0.555 nan 8.360 nan 0.000 0.449 168 C N 0.913 120.075 119.300 -0.229 0.000 2.425 168 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 168 C C 2.945 177.861 174.990 -0.123 0.000 1.280 168 C CA 0.797 59.733 59.018 -0.135 0.000 1.744 168 C CB -1.003 26.651 27.740 -0.145 0.000 1.989 168 C HN 0.517 nan 8.230 nan 0.000 0.491 169 A N -0.081 122.612 122.820 -0.211 0.000 1.902 169 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 169 A C 1.990 179.578 177.584 0.007 0.000 1.181 169 A CA 1.505 53.448 52.037 -0.156 0.000 0.623 169 A CB -0.714 18.150 19.000 -0.228 0.000 0.818 169 A HN 0.725 nan 8.150 nan 0.000 0.443 170 W N -0.359 120.914 121.300 -0.045 0.000 2.358 170 W HA -0.080 4.579 4.660 -0.001 0.000 0.303 170 W C 2.839 179.352 176.519 -0.010 0.000 1.208 170 W CA 0.807 58.134 57.345 -0.030 0.000 1.274 170 W CB -1.373 28.074 29.460 -0.021 0.000 1.138 170 W HN 0.453 nan 8.180 nan 0.000 0.515 171 A N 0.303 123.258 122.820 0.225 0.000 1.908 171 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 171 A C 2.066 179.762 177.584 0.187 0.000 1.181 171 A CA 2.024 54.166 52.037 0.176 0.000 0.627 171 A CB -0.981 18.082 19.000 0.105 0.000 0.818 171 A HN 0.231 nan 8.150 nan 0.000 0.445 172 I N -0.367 120.248 120.570 0.076 0.000 2.202 172 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 172 I C 2.981 179.129 176.117 0.051 0.000 1.091 172 I CA 0.995 62.308 61.300 0.021 0.000 1.368 172 I CB -0.424 37.526 38.000 -0.085 0.000 1.058 172 I HN 0.345 nan 8.210 nan 0.000 0.410 173 A N 0.965 123.800 122.820 0.025 0.000 1.940 173 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 173 A C 2.549 180.154 177.584 0.036 0.000 1.176 173 A CA 1.920 53.953 52.037 -0.008 0.000 0.631 173 A CB -0.872 18.140 19.000 0.020 0.000 0.814 173 A HN 0.451 nan 8.150 nan 0.000 0.446 174 A N -0.935 121.932 122.820 0.078 0.000 1.986 174 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 174 A C 1.804 179.346 177.584 -0.070 0.000 1.171 174 A CA 2.013 54.051 52.037 0.003 0.000 0.640 174 A CB -0.790 18.203 19.000 -0.011 0.000 0.811 174 A HN 0.699 nan 8.150 nan 0.000 0.451 175 H N -1.695 117.375 119.070 0.000 0.000 2.539 175 H HA 0.286 4.842 4.556 -0.000 0.000 0.269 175 H C -0.019 175.314 175.328 0.008 0.000 0.980 175 H CA 0.171 56.225 56.048 0.011 0.000 1.152 175 H CB 0.072 29.845 29.762 0.017 0.000 1.407 175 H HN 0.197 nan 8.280 nan 0.000 0.564 176 V N 2.230 122.191 119.914 0.079 0.000 2.427 176 V HA 0.036 4.156 4.120 -0.000 0.000 0.268 176 V C 0.122 176.265 176.094 0.081 0.000 1.046 176 V CA -0.454 61.878 62.300 0.052 0.000 0.970 176 V CB 0.998 32.798 31.823 -0.039 0.000 1.001 176 V HN 0.020 nan 8.190 nan 0.000 0.476 177 V N 9.222 129.200 119.914 0.106 0.000 2.385 177 V HA 0.261 4.381 4.120 -0.000 0.000 0.269 177 V C -1.321 174.844 176.094 0.118 0.000 1.043 177 V CA -1.307 61.048 62.300 0.093 0.000 0.906 177 V CB 1.059 32.931 31.823 0.083 0.000 0.995 177 V HN 0.762 nan 8.190 nan 0.000 0.467 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.163 63.100 0.105 0.000 0.800 178 P CB 0.000 31.748 31.700 0.081 0.000 0.726