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 1zhm_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPICLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.054 0.000 1.063 16 I CA 0.000 61.325 61.300 0.041 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 17 V N 4.122 124.070 119.914 0.057 0.000 2.481 17 V HA 0.655 4.775 4.120 -0.001 0.000 0.286 17 V C 1.206 177.323 176.094 0.039 0.000 1.042 17 V CA 0.612 62.944 62.300 0.052 0.000 0.928 17 V CB 1.309 33.166 31.823 0.055 0.000 0.986 17 V HN 1.143 nan 8.190 nan 0.000 0.462 18 G N 3.508 112.324 108.800 0.027 0.000 2.179 18 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.257 18 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.257 18 G C 0.478 175.391 174.900 0.022 0.000 1.010 18 G CA 0.249 45.356 45.100 0.011 0.000 0.736 18 G HN 1.307 nan 8.290 nan 0.000 0.513 19 G N -1.301 107.522 108.800 0.039 0.000 2.583 19 G HA2 0.923 4.882 3.960 -0.001 0.000 0.280 19 G HA3 0.923 4.882 3.960 -0.001 0.000 0.280 19 G C 0.154 175.096 174.900 0.070 0.000 1.376 19 G CA 0.635 45.774 45.100 0.065 0.000 1.043 19 G HN 1.420 nan 8.290 nan 0.000 0.538 20 T N -3.716 110.899 114.554 0.102 0.000 2.883 20 T HA 0.692 5.041 4.350 -0.001 0.000 0.296 20 T C -0.018 174.726 174.700 0.074 0.000 1.117 20 T CA -0.045 62.108 62.100 0.089 0.000 1.006 20 T CB 1.437 70.374 68.868 0.116 0.000 1.191 20 T HN 1.306 nan 8.240 nan 0.000 0.508 21 A N 1.711 124.561 122.820 0.050 0.000 2.511 21 A HA 0.553 4.872 4.320 -0.001 0.000 0.242 21 A C 0.685 178.293 177.584 0.041 0.000 1.069 21 A CA -0.366 51.689 52.037 0.030 0.000 0.763 21 A CB -0.512 18.502 19.000 0.023 0.000 1.001 21 A HN 0.841 nan 8.150 nan 0.000 0.498 22 S N 0.348 116.068 115.700 0.032 0.000 2.617 22 S HA 0.395 4.864 4.470 -0.001 0.000 0.269 22 S C 0.238 174.816 174.600 -0.037 0.000 1.292 22 S CA -0.622 57.609 58.200 0.052 0.000 1.010 22 S CB 1.165 64.455 63.200 0.150 0.000 0.944 22 S HN 0.570 nan 8.310 nan 0.000 0.536 23 V N 2.571 122.408 119.914 -0.129 0.000 2.583 23 V HA 0.267 4.387 4.120 -0.001 0.000 0.287 23 V C 0.810 176.804 176.094 -0.167 0.000 1.051 23 V CA -0.513 61.699 62.300 -0.147 0.000 1.010 23 V CB 0.848 32.551 31.823 -0.200 0.000 0.988 23 V HN 0.735 nan 8.190 nan 0.000 0.478 24 R N 2.965 123.402 120.500 -0.106 0.000 2.538 24 R HA 0.283 4.622 4.340 -0.001 0.000 0.282 24 R C 1.262 177.472 176.300 -0.149 0.000 1.009 24 R CA 1.198 57.245 56.100 -0.089 0.000 1.063 24 R CB -0.123 30.151 30.300 -0.044 0.000 0.945 24 R HN 1.144 nan 8.270 nan 0.000 0.414 25 G N 3.020 111.721 108.800 -0.165 0.000 2.179 25 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.260 25 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.260 25 G C 0.625 175.284 174.900 -0.401 0.000 0.977 25 G CA 0.578 45.546 45.100 -0.220 0.000 0.641 25 G HN 0.786 nan 8.290 nan 0.000 0.533 26 E N -0.857 119.014 120.200 -0.549 0.000 2.150 26 E HA -0.005 4.344 4.350 -0.001 0.000 0.193 26 E C 0.696 176.401 176.600 -1.493 0.000 0.985 26 E CA 0.833 56.639 56.400 -0.989 0.000 0.814 26 E CB -0.043 28.996 29.700 -1.102 0.000 0.752 26 E HN 0.717 nan 8.360 nan 0.000 0.466 27 W N 0.630 121.465 121.300 -0.775 0.000 1.890 27 W HA 0.328 4.987 4.660 -0.001 0.000 0.293 27 W C -1.976 173.843 176.519 -1.165 0.000 0.895 27 W CA -1.664 54.903 57.345 -1.297 0.000 1.968 27 W CB 1.215 30.122 29.460 -0.922 0.000 2.198 27 W HN 0.008 nan 8.180 nan 0.000 0.401 28 P HA -0.199 nan 4.420 nan 0.000 0.226 28 P C 0.751 177.953 177.300 -0.164 0.000 1.146 28 P CA 1.613 64.484 63.100 -0.383 0.000 0.773 28 P CB 0.041 31.603 31.700 -0.230 0.000 0.772 29 W N -0.309 121.014 121.300 0.039 0.000 2.942 29 W HA 0.335 4.995 4.660 -0.001 0.000 0.263 29 W C 0.805 177.382 176.519 0.096 0.000 1.296 29 W CA -0.468 56.904 57.345 0.045 0.000 1.504 29 W CB -1.404 28.067 29.460 0.018 0.000 1.096 29 W HN -0.140 nan 8.180 nan 0.000 0.639 30 Q N 2.991 122.781 119.800 -0.018 0.000 2.297 30 Q HA 0.321 4.661 4.340 -0.001 0.000 0.267 30 Q C -0.233 175.921 176.000 0.258 0.000 1.006 30 Q CA -0.172 55.703 55.803 0.121 0.000 0.896 30 Q CB 1.046 29.761 28.738 -0.039 0.000 1.186 30 Q HN 0.232 nan 8.270 nan 0.000 0.392 31 V N 0.799 120.913 119.914 0.333 0.000 2.960 31 V HA 0.797 4.917 4.120 -0.001 0.000 0.315 31 V C -0.471 175.882 176.094 0.432 0.000 1.087 31 V CA -0.646 61.864 62.300 0.349 0.000 0.982 31 V CB 1.976 33.947 31.823 0.248 0.000 1.039 31 V HN 0.766 nan 8.190 nan 0.000 0.437 32 T N 3.171 117.881 114.554 0.260 0.000 2.770 32 T HA 0.600 4.949 4.350 -0.001 0.000 0.283 32 T C -0.961 173.844 174.700 0.175 0.000 0.988 32 T CA -0.383 61.818 62.100 0.169 0.000 0.957 32 T CB 0.776 69.403 68.868 -0.402 0.000 0.930 32 T HN 0.994 nan 8.240 nan 0.000 0.443 33 L N 6.774 128.097 121.223 0.167 0.000 2.264 33 L HA 0.512 4.852 4.340 -0.001 0.000 0.289 33 L C -0.405 176.560 176.870 0.158 0.000 1.044 33 L CA -0.049 54.857 54.840 0.109 0.000 0.807 33 L CB 0.375 42.456 42.059 0.038 0.000 1.192 33 L HN 0.768 nan 8.230 nan 0.000 0.425 34 H N 2.296 121.371 119.070 0.009 0.000 2.533 34 H HA 0.447 5.002 4.556 -0.001 0.000 0.343 34 H C -0.697 174.600 175.328 -0.052 0.000 1.160 34 H CA -0.891 55.143 56.048 -0.023 0.000 1.218 34 H CB 2.067 31.869 29.762 0.068 0.000 1.566 34 H HN 0.602 nan 8.280 nan 0.000 0.522 35 T N 0.567 115.140 114.554 0.031 0.000 2.885 35 T HA 0.167 4.516 4.350 -0.001 0.000 0.285 35 T C -0.142 174.545 174.700 -0.022 0.000 1.019 35 T CA -0.854 61.239 62.100 -0.011 0.000 1.010 35 T CB 0.803 69.651 68.868 -0.033 0.000 1.022 35 T HN 0.704 nan 8.240 nan 0.000 0.466 36 T N 3.387 117.923 114.554 -0.031 0.000 3.151 36 T HA 0.516 4.865 4.350 -0.001 0.000 0.332 36 T C 0.151 174.833 174.700 -0.030 0.000 1.245 36 T CA -0.721 61.357 62.100 -0.037 0.000 1.019 36 T CB -0.781 68.055 68.868 -0.053 0.000 1.109 36 T HN 1.141 nan 8.240 nan 0.000 0.621 37 R N -0.317 120.036 120.500 -0.245 0.000 3.379 37 R HA -0.204 4.135 4.340 -0.001 0.000 0.456 37 R C -1.107 174.849 176.300 -0.573 0.000 0.806 37 R CA -0.414 55.472 56.100 -0.356 0.000 1.389 37 R CB -1.571 28.635 30.300 -0.158 0.000 2.121 37 R HN 0.782 nan 8.270 nan 0.000 0.499 38 H N 1.420 120.090 119.070 -0.666 0.000 2.886 38 H HA 0.291 4.846 4.556 -0.001 0.000 0.329 38 H C 0.696 175.953 175.328 -0.120 0.000 1.044 38 H CA 0.540 56.342 56.048 -0.410 0.000 1.456 38 H CB 1.030 30.662 29.762 -0.217 0.000 1.464 38 H HN 0.488 nan 8.280 nan 0.000 0.573 39 L N 3.814 124.695 121.223 -0.570 0.000 2.435 39 L HA 0.345 4.685 4.340 -0.001 0.000 0.195 39 L C -0.234 176.356 176.870 -0.467 0.000 1.072 39 L CA 0.835 55.455 54.840 -0.366 0.000 0.833 39 L CB 0.438 42.387 42.059 -0.183 0.000 1.081 39 L HN 0.702 nan 8.230 nan 0.000 0.485 40 c N -1.791 116.460 118.600 -0.581 0.000 3.320 40 c HA 0.735 5.304 4.570 -0.001 0.000 0.335 40 c C 0.412 174.517 174.090 0.024 0.000 1.430 40 c CA -0.697 55.497 56.329 -0.226 0.000 1.271 40 c CB 0.973 43.414 42.510 -0.114 0.000 1.609 40 c HN 0.531 nan 8.230 nan 0.000 0.457 41 G N -0.340 108.598 108.800 0.230 0.000 2.535 41 G HA2 0.758 4.718 3.960 -0.001 0.000 0.303 41 G HA3 0.758 4.718 3.960 -0.001 0.000 0.303 41 G C -0.293 174.730 174.900 0.206 0.000 1.237 41 G CA 0.278 45.583 45.100 0.342 0.000 0.986 41 G HN 1.467 nan 8.290 nan 0.000 0.494 42 G N -1.806 107.131 108.800 0.228 0.000 2.523 42 G HA2 0.524 4.484 3.960 -0.001 0.000 0.291 42 G HA3 0.524 4.484 3.960 -0.001 0.000 0.291 42 G C -1.371 173.658 174.900 0.215 0.000 1.450 42 G CA -0.321 44.888 45.100 0.181 0.000 0.790 42 G HN 0.875 nan 8.290 nan 0.000 0.496 43 S N -0.392 115.429 115.700 0.202 0.000 2.557 43 S HA 0.522 4.992 4.470 -0.001 0.000 0.291 43 S C -0.146 174.583 174.600 0.214 0.000 1.116 43 S CA -0.474 57.874 58.200 0.248 0.000 0.992 43 S CB 1.421 64.754 63.200 0.222 0.000 1.028 43 S HN 0.565 nan 8.310 nan 0.000 0.484 44 I N 3.897 124.612 120.570 0.242 0.000 2.517 44 I HA 0.155 4.325 4.170 -0.001 0.000 0.285 44 I C 1.028 177.243 176.117 0.163 0.000 1.106 44 I CA 0.226 61.643 61.300 0.195 0.000 1.402 44 I CB 0.346 38.462 38.000 0.193 0.000 1.399 44 I HN 0.733 nan 8.210 nan 0.000 0.535 45 I N 2.411 123.082 120.570 0.168 0.000 4.327 45 I HA 0.561 4.731 4.170 -0.001 0.000 0.331 45 I C 0.630 176.846 176.117 0.164 0.000 1.348 45 I CA -0.177 61.194 61.300 0.119 0.000 1.152 45 I CB 0.662 38.719 38.000 0.095 0.000 1.151 45 I HN 0.516 nan 8.210 nan 0.000 0.410 46 G N 1.525 110.488 108.800 0.272 0.000 2.677 46 G HA2 0.208 4.167 3.960 -0.001 0.000 0.291 46 G HA3 0.208 4.167 3.960 -0.001 0.000 0.291 46 G C -0.249 174.856 174.900 0.343 0.000 1.435 46 G CA -0.142 45.168 45.100 0.350 0.000 0.826 46 G HN 0.186 nan 8.290 nan 0.000 0.491 47 N N -0.728 118.119 118.700 0.244 0.000 2.348 47 N HA -0.099 4.641 4.740 -0.001 0.000 0.185 47 N C 0.799 176.221 175.510 -0.147 0.000 1.019 47 N CA 1.576 54.593 53.050 -0.053 0.000 0.880 47 N CB 0.282 38.634 38.487 -0.224 0.000 0.965 47 N HN 0.630 nan 8.380 nan 0.000 0.437 52 I N 3.945 124.674 120.570 0.265 0.000 2.433 52 I HA 0.404 4.573 4.170 -0.001 0.000 0.292 52 I C -0.663 175.584 176.117 0.217 0.000 1.001 52 I CA -1.116 60.300 61.300 0.193 0.000 1.119 52 I CB 1.439 39.514 38.000 0.125 0.000 1.289 52 I HN 0.334 nan 8.210 nan 0.000 0.438 53 L N 6.220 127.553 121.223 0.184 0.000 2.282 53 L HA 0.658 4.997 4.340 -0.001 0.000 0.288 53 L C 0.079 177.024 176.870 0.124 0.000 1.033 53 L CA 0.663 55.601 54.840 0.164 0.000 0.807 53 L CB 1.442 43.587 42.059 0.143 0.000 1.209 53 L HN 0.807 nan 8.230 nan 0.000 0.423 54 T N 3.046 117.654 114.554 0.091 0.000 2.590 54 T HA 0.839 5.189 4.350 -0.001 0.000 0.282 54 T C -1.344 173.334 174.700 -0.036 0.000 0.989 54 T CA -0.038 62.085 62.100 0.038 0.000 1.091 54 T CB 1.121 70.009 68.868 0.032 0.000 1.460 54 T HN 0.784 nan 8.240 nan 0.000 0.499 55 A N 0.437 123.191 122.820 -0.109 0.000 2.301 55 A HA 0.753 5.073 4.320 -0.001 0.000 0.312 55 A C 1.355 178.739 177.584 -0.334 0.000 1.182 55 A CA 0.174 52.086 52.037 -0.209 0.000 0.826 55 A CB 0.580 19.442 19.000 -0.229 0.000 1.134 55 A HN 1.156 nan 8.150 nan 0.000 0.501 56 A N 1.430 123.996 122.820 -0.424 0.000 1.933 56 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 56 A C 1.771 178.981 177.584 -0.622 0.000 1.175 56 A CA 1.813 53.474 52.037 -0.627 0.000 0.628 56 A CB -1.017 17.292 19.000 -1.152 0.000 0.814 56 A HN 1.114 nan 8.150 nan 0.000 0.444 57 H N -1.927 116.859 119.070 -0.473 0.000 2.567 57 H HA -0.008 4.548 4.556 -0.001 0.000 0.276 57 H C 0.295 175.597 175.328 -0.043 0.000 1.016 57 H CA 0.960 56.952 56.048 -0.094 0.000 1.186 57 H CB -0.795 29.019 29.762 0.088 0.000 1.351 57 H HN 0.325 nan 8.280 nan 0.000 0.605 58 c N 2.981 121.249 118.600 -0.554 0.000 3.506 58 c HA 0.303 4.872 4.570 -0.001 0.000 0.578 58 c C -0.002 174.007 174.090 -0.135 0.000 1.153 58 c CA -0.079 56.042 56.329 -0.345 0.000 1.248 58 c CB -2.352 39.964 42.510 -0.324 0.000 1.532 58 c HN 0.517 nan 8.230 nan 0.000 0.646 59 V N 1.370 121.296 119.914 0.020 0.000 2.757 59 V HA -0.068 4.052 4.120 -0.001 0.000 0.398 59 V C 0.434 176.539 176.094 0.019 0.000 0.763 59 V CA -0.151 62.157 62.300 0.014 0.000 1.912 59 V CB -0.742 31.085 31.823 0.007 0.000 2.422 59 V HN 0.671 nan 8.190 nan 0.000 0.480 60 E N 2.076 122.286 120.200 0.016 0.000 2.250 60 E HA 0.174 4.524 4.350 -0.001 0.000 0.192 60 E C 0.844 177.455 176.600 0.018 0.000 0.986 60 E CA 1.068 57.479 56.400 0.018 0.000 0.849 60 E CB 0.495 30.204 29.700 0.015 0.000 0.797 60 E HN 0.729 nan 8.360 nan 0.000 0.482 61 S N -0.670 115.038 115.700 0.014 0.000 2.546 61 S HA 0.315 4.785 4.470 -0.001 0.000 0.274 61 S C -2.371 172.236 174.600 0.011 0.000 1.121 61 S CA -1.452 56.756 58.200 0.014 0.000 0.887 61 S CB 1.866 65.073 63.200 0.011 0.000 1.094 61 S HN -0.090 nan 8.310 nan 0.000 0.474 62 P HA 0.051 nan 4.420 nan 0.000 0.233 62 P C 0.596 177.903 177.300 0.010 0.000 1.167 62 P CA 0.482 63.589 63.100 0.012 0.000 0.770 62 P CB 0.054 31.762 31.700 0.014 0.000 0.837 63 K N 0.577 120.983 120.400 0.010 0.000 2.280 63 K HA -0.074 4.245 4.320 -0.001 0.000 0.202 63 K C 2.003 178.603 176.600 -0.000 0.000 1.047 63 K CA 1.243 57.537 56.287 0.012 0.000 0.942 63 K CB -0.500 32.007 32.500 0.011 0.000 0.739 63 K HN 0.360 nan 8.250 nan 0.000 0.457 64 I N -1.680 118.886 120.570 -0.007 0.000 3.793 64 I HA 0.115 4.285 4.170 -0.001 0.000 0.315 64 I C 0.043 176.140 176.117 -0.034 0.000 1.275 64 I CA -0.157 61.130 61.300 -0.022 0.000 1.214 64 I CB 0.021 38.012 38.000 -0.015 0.000 1.018 64 I HN -0.124 nan 8.210 nan 0.000 0.439 65 L N 2.044 123.251 121.223 -0.026 0.000 2.343 65 L HA 0.592 4.931 4.340 -0.001 0.000 0.275 65 L C -0.062 176.767 176.870 -0.069 0.000 1.056 65 L CA -0.525 54.300 54.840 -0.026 0.000 0.804 65 L CB 1.284 43.342 42.059 -0.001 0.000 1.203 65 L HN 0.172 nan 8.230 nan 0.000 0.440 66 R N 1.551 121.998 120.500 -0.088 0.000 2.533 66 R HA 0.530 4.869 4.340 -0.001 0.000 0.288 66 R C -1.591 174.632 176.300 -0.129 0.000 1.039 66 R CA -0.672 55.287 56.100 -0.234 0.000 0.909 66 R CB 2.633 32.567 30.300 -0.611 0.000 1.195 66 R HN 0.283 nan 8.270 nan 0.000 0.438 67 V N 4.212 124.086 119.914 -0.067 0.000 2.370 67 V HA 0.368 4.487 4.120 -0.001 0.000 0.283 67 V C -0.997 175.076 176.094 -0.036 0.000 1.023 67 V CA -0.604 61.717 62.300 0.034 0.000 0.857 67 V CB 1.006 32.916 31.823 0.145 0.000 0.985 67 V HN 0.580 nan 8.190 nan 0.000 0.443 68 Y N 3.005 123.335 120.300 0.049 0.000 2.328 68 Y HA 0.557 5.106 4.550 -0.001 0.000 0.337 68 Y C 0.761 176.736 175.900 0.125 0.000 0.966 68 Y CA -0.391 57.733 58.100 0.040 0.000 1.136 68 Y CB 1.974 40.324 38.460 -0.182 0.000 1.170 68 Y HN 0.706 nan 8.280 nan 0.000 0.470 69 S N 0.551 116.456 115.700 0.341 0.000 2.718 69 S HA 0.692 5.161 4.470 -0.001 0.000 0.300 69 S C 0.767 175.512 174.600 0.242 0.000 1.117 69 S CA -0.423 57.957 58.200 0.300 0.000 1.002 69 S CB 1.512 64.918 63.200 0.343 0.000 1.092 69 S HN 1.390 nan 8.310 nan 0.000 0.542 70 G N 0.315 109.232 108.800 0.195 0.000 2.249 70 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.273 70 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.273 70 G C -0.189 174.798 174.900 0.144 0.000 1.036 70 G CA 0.245 45.429 45.100 0.141 0.000 0.824 70 G HN 0.655 nan 8.290 nan 0.000 0.504 71 I N -0.408 120.284 120.570 0.204 0.000 2.412 71 I HA 0.451 4.621 4.170 -0.001 0.000 0.296 71 I C 1.034 177.359 176.117 0.348 0.000 0.987 71 I CA -0.816 60.613 61.300 0.214 0.000 1.180 71 I CB 1.439 39.516 38.000 0.129 0.000 1.340 71 I HN 0.099 nan 8.210 nan 0.000 0.455 72 L N 6.598 127.978 121.223 0.263 0.000 2.453 72 L HA 0.351 4.691 4.340 -0.001 0.000 0.190 72 L C 0.316 177.424 176.870 0.396 0.000 1.093 72 L CA 1.113 56.114 54.840 0.270 0.000 0.834 72 L CB 0.056 42.187 42.059 0.121 0.000 1.090 72 L HN 0.584 nan 8.230 nan 0.000 0.489 73 N N -0.171 118.675 118.700 0.242 0.000 2.400 73 N HA 0.187 4.927 4.740 -0.001 0.000 0.288 73 N C 0.174 175.724 175.510 0.066 0.000 1.024 73 N CA -0.546 52.624 53.050 0.199 0.000 0.894 73 N CB 1.224 39.772 38.487 0.101 0.000 1.173 73 N HN 0.114 nan 8.380 nan 0.000 0.487 74 Q N 1.227 121.019 119.800 -0.014 0.000 2.234 74 Q HA -0.156 4.183 4.340 -0.001 0.000 0.206 74 Q C 1.641 177.573 176.000 -0.113 0.000 0.980 74 Q CA 0.963 56.653 55.803 -0.188 0.000 0.869 74 Q CB -0.289 28.323 28.738 -0.210 0.000 0.912 74 Q HN 0.792 nan 8.270 nan 0.000 0.436 75 A N 0.971 123.764 122.820 -0.046 0.000 2.070 75 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 75 A C 1.770 179.328 177.584 -0.044 0.000 1.159 75 A CA 1.105 53.119 52.037 -0.037 0.000 0.656 75 A CB -0.275 18.719 19.000 -0.010 0.000 0.800 75 A HN 0.411 nan 8.150 nan 0.000 0.453 76 E N -0.429 119.744 120.200 -0.045 0.000 2.347 76 E HA 0.025 4.375 4.350 -0.001 0.000 0.196 76 E C -0.167 176.386 176.600 -0.077 0.000 1.008 76 E CA 0.156 56.534 56.400 -0.038 0.000 0.852 76 E CB -0.092 29.601 29.700 -0.012 0.000 0.783 76 E HN 0.640 nan 8.360 nan 0.000 0.505 77 I N 1.741 122.217 120.570 -0.157 0.000 2.322 77 I HA 0.229 4.399 4.170 -0.001 0.000 0.292 77 I C 0.110 176.140 176.117 -0.145 0.000 1.060 77 I CA -0.492 60.649 61.300 -0.264 0.000 1.309 77 I CB 0.839 38.498 38.000 -0.567 0.000 1.415 77 I HN -0.021 nan 8.210 nan 0.000 0.492 78 A N 5.189 127.971 122.820 -0.065 0.000 2.437 78 A HA 0.388 4.708 4.320 -0.001 0.000 0.288 78 A C 0.936 178.541 177.584 0.035 0.000 1.201 78 A CA -0.579 51.449 52.037 -0.016 0.000 0.795 78 A CB 1.105 20.104 19.000 -0.002 0.000 1.359 78 A HN 0.730 nan 8.150 nan 0.000 0.435 79 E N -0.128 120.095 120.200 0.039 0.000 2.204 79 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 79 E C -0.338 176.318 176.600 0.094 0.000 0.990 79 E CA 1.327 57.767 56.400 0.066 0.000 0.821 79 E CB -0.120 29.605 29.700 0.042 0.000 0.750 79 E HN 0.642 nan 8.360 nan 0.000 0.477 80 D N 0.802 121.244 120.400 0.070 0.000 2.494 80 D HA 0.146 4.786 4.640 -0.001 0.000 0.217 80 D C -1.031 175.317 176.300 0.079 0.000 1.153 80 D CA -0.300 53.738 54.000 0.064 0.000 0.954 80 D CB 1.036 41.855 40.800 0.033 0.000 1.034 80 D HN -0.191 nan 8.370 nan 0.000 0.518 81 S N 1.251 116.986 115.700 0.058 0.000 2.542 81 S HA 0.815 5.284 4.470 -0.001 0.000 0.293 81 S C -0.682 173.795 174.600 -0.206 0.000 1.089 81 S CA -0.876 57.228 58.200 -0.159 0.000 0.961 81 S CB 1.021 64.065 63.200 -0.261 0.000 1.062 81 S HN 0.493 nan 8.310 nan 0.000 0.483 82 F N -0.739 118.904 119.950 -0.512 0.000 2.715 82 F HA 0.825 5.351 4.527 -0.001 0.000 0.318 82 F C -1.954 173.407 175.800 -0.732 0.000 1.141 82 F CA -1.723 55.807 58.000 -0.784 0.000 0.950 82 F CB 0.606 38.949 39.000 -1.094 0.000 1.374 82 F HN 0.364 nan 8.300 nan 0.000 0.477 83 F N 1.438 121.344 119.950 -0.075 0.000 2.427 83 F HA 0.683 5.210 4.527 -0.001 0.000 0.346 83 F C 0.870 176.727 175.800 0.095 0.000 1.120 83 F CA -0.856 57.099 58.000 -0.074 0.000 1.033 83 F CB 1.559 40.516 39.000 -0.072 0.000 1.126 83 F HN 0.840 nan 8.300 nan 0.000 0.462 84 G N 1.694 110.617 108.800 0.205 0.000 2.572 84 G HA2 0.466 4.426 3.960 -0.001 0.000 0.261 84 G HA3 0.466 4.426 3.960 -0.001 0.000 0.261 84 G C -1.067 173.895 174.900 0.103 0.000 1.197 84 G CA -0.489 44.733 45.100 0.203 0.000 0.870 84 G HN 0.454 nan 8.290 nan 0.000 0.548 85 V N 1.063 121.014 119.914 0.062 0.000 2.370 85 V HA 0.211 4.330 4.120 -0.001 0.000 0.283 85 V C 1.044 177.133 176.094 -0.008 0.000 1.023 85 V CA -0.324 61.983 62.300 0.011 0.000 0.857 85 V CB 1.251 33.083 31.823 0.016 0.000 0.985 85 V HN 1.002 nan 8.190 nan 0.000 0.443 86 Q N 3.740 123.510 119.800 -0.049 0.000 2.250 86 Q HA 0.141 4.481 4.340 -0.001 0.000 0.200 86 Q C 0.588 176.569 176.000 -0.032 0.000 0.941 86 Q CA 0.958 56.732 55.803 -0.048 0.000 0.872 86 Q CB 0.642 29.327 28.738 -0.088 0.000 0.965 86 Q HN 0.819 nan 8.270 nan 0.000 0.480 87 E N -0.121 120.057 120.200 -0.036 0.000 2.352 87 E HA 0.347 4.697 4.350 -0.001 0.000 0.280 87 E C -1.614 175.011 176.600 0.041 0.000 0.930 87 E CA -0.481 55.924 56.400 0.008 0.000 0.765 87 E CB 1.537 31.249 29.700 0.021 0.000 1.219 87 E HN 0.215 nan 8.360 nan 0.000 0.434 88 I N 5.187 125.794 120.570 0.061 0.000 2.339 88 I HA 0.362 4.531 4.170 -0.001 0.000 0.290 88 I C -0.326 175.861 176.117 0.117 0.000 0.994 88 I CA -0.610 60.740 61.300 0.083 0.000 1.191 88 I CB 1.154 39.189 38.000 0.058 0.000 1.343 88 I HN 0.414 nan 8.210 nan 0.000 0.458 89 I N 7.194 127.865 120.570 0.169 0.000 2.359 89 I HA 0.355 4.524 4.170 -0.001 0.000 0.284 89 I C -0.385 175.904 176.117 0.288 0.000 1.018 89 I CA -0.530 60.892 61.300 0.204 0.000 1.173 89 I CB 1.069 39.177 38.000 0.180 0.000 1.326 89 I HN 0.320 nan 8.210 nan 0.000 0.462 90 I N 5.140 125.855 120.570 0.243 0.000 2.359 90 I HA 0.215 4.384 4.170 -0.001 0.000 0.294 90 I C 0.631 176.935 176.117 0.311 0.000 0.987 90 I CA -0.505 60.923 61.300 0.214 0.000 1.225 90 I CB 1.069 39.146 38.000 0.128 0.000 1.366 90 I HN 0.519 nan 8.210 nan 0.000 0.466 91 H N 6.111 125.246 119.070 0.109 0.000 3.094 91 H HA -0.078 4.477 4.556 -0.001 0.000 0.320 91 H C 0.628 176.022 175.328 0.111 0.000 1.000 91 H CA 0.447 56.498 56.048 0.005 0.000 1.413 91 H CB 0.955 30.466 29.762 -0.418 0.000 1.405 91 H HN 0.580 nan 8.280 nan 0.000 0.586 92 D N 3.024 123.507 120.400 0.140 0.000 2.309 92 D HA -0.166 4.474 4.640 -0.001 0.000 0.212 92 D C 0.977 177.350 176.300 0.121 0.000 0.968 92 D CA 0.917 54.998 54.000 0.135 0.000 0.882 92 D CB 0.129 40.970 40.800 0.068 0.000 0.918 92 D HN 0.440 nan 8.370 nan 0.000 0.503 93 Q N -0.865 119.054 119.800 0.199 0.000 2.360 93 Q HA 0.025 4.365 4.340 -0.001 0.000 0.202 93 Q C -0.174 175.710 176.000 -0.193 0.000 0.915 93 Q CA -0.288 55.383 55.803 -0.221 0.000 0.943 93 Q CB -0.249 27.943 28.738 -0.911 0.000 1.064 93 Q HN 0.496 nan 8.270 nan 0.000 0.511 94 Y N 1.686 121.957 120.300 -0.048 0.000 2.526 94 Y HA 0.020 4.569 4.550 -0.001 0.000 0.330 94 Y C 1.129 177.027 175.900 -0.003 0.000 1.156 94 Y CA 0.593 58.697 58.100 0.006 0.000 1.419 94 Y CB 0.656 39.140 38.460 0.040 0.000 1.250 94 Y HN -0.199 nan 8.280 nan 0.000 0.540 95 K N 4.829 124.635 120.400 -0.989 0.000 2.494 95 K HA 0.347 4.667 4.320 -0.001 0.000 0.201 95 K C -1.139 174.828 176.600 -1.055 0.000 1.338 95 K CA 1.152 56.971 56.287 -0.781 0.000 0.935 95 K CB 0.402 32.681 32.500 -0.368 0.000 1.514 95 K HN 0.793 nan 8.250 nan 0.000 0.490 96 M N -2.362 116.692 119.600 -0.911 0.000 2.562 96 M HA 0.596 5.075 4.480 -0.001 0.000 0.281 96 M C 0.147 176.392 176.300 -0.090 0.000 1.195 96 M CA -0.407 54.648 55.300 -0.407 0.000 0.888 96 M CB 1.579 34.026 32.600 -0.256 0.000 1.731 96 M HN -0.093 nan 8.290 nan 0.000 0.493 97 A N 1.052 123.916 122.820 0.074 0.000 1.896 97 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 97 A C 1.633 179.002 177.584 -0.359 0.000 1.206 97 A CA 2.637 54.663 52.037 -0.018 0.000 0.647 97 A CB -1.210 17.662 19.000 -0.213 0.000 0.828 97 A HN 0.995 nan 8.150 nan 0.000 0.455 98 E N 0.117 119.862 120.200 -0.759 0.000 2.333 98 E HA -0.093 4.256 4.350 -0.001 0.000 0.198 98 E C 1.795 178.157 176.600 -0.396 0.000 1.007 98 E CA 1.076 56.816 56.400 -1.101 0.000 0.845 98 E CB -0.148 28.943 29.700 -1.014 0.000 0.766 98 E HN 0.801 nan 8.360 nan 0.000 0.507 99 S N -0.579 114.992 115.700 -0.214 0.000 2.556 99 S HA 0.381 4.851 4.470 -0.001 0.000 0.216 99 S C 0.907 175.522 174.600 0.026 0.000 0.970 99 S CA -0.157 57.997 58.200 -0.077 0.000 0.912 99 S CB 0.584 63.727 63.200 -0.095 0.000 0.790 99 S HN 0.355 nan 8.310 nan 0.000 0.504 100 G N 0.877 109.703 108.800 0.042 0.000 2.627 100 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.214 100 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.214 100 G C -0.238 174.751 174.900 0.149 0.000 1.331 100 G CA -0.397 44.733 45.100 0.050 0.000 0.891 100 G HN 0.665 nan 8.290 nan 0.000 0.539 101 Y N -1.372 118.917 120.300 -0.019 0.000 3.978 101 Y HA -0.187 4.363 4.550 -0.001 0.000 0.219 101 Y C 1.092 176.908 175.900 -0.139 0.000 1.153 101 Y CA 1.388 59.367 58.100 -0.202 0.000 1.718 101 Y CB -1.133 37.170 38.460 -0.262 0.000 1.541 101 Y HN 0.749 nan 8.280 nan 0.000 0.640 102 D N 1.689 122.087 120.400 -0.002 0.000 2.551 102 D HA 0.410 5.049 4.640 -0.001 0.000 0.223 102 D C -0.184 175.964 176.300 -0.253 0.000 1.144 102 D CA 0.333 54.304 54.000 -0.047 0.000 1.025 102 D CB -0.311 40.570 40.800 0.134 0.000 1.085 102 D HN 0.447 nan 8.370 nan 0.000 0.506 103 I N 0.921 121.262 120.570 -0.382 0.000 2.775 103 I HA 0.653 4.823 4.170 -0.001 0.000 0.295 103 I C -1.865 174.100 176.117 -0.253 0.000 1.287 103 I CA -0.547 60.522 61.300 -0.385 0.000 1.029 103 I CB 1.702 39.270 38.000 -0.719 0.000 1.282 103 I HN 0.245 nan 8.210 nan 0.000 0.426 104 A N 7.141 129.940 122.820 -0.036 0.000 2.572 104 A HA 0.821 5.141 4.320 -0.001 0.000 0.295 104 A C -2.122 175.620 177.584 0.263 0.000 1.072 104 A CA -0.547 51.583 52.037 0.156 0.000 0.691 104 A CB 1.777 20.787 19.000 0.017 0.000 1.291 104 A HN 0.633 nan 8.150 nan 0.000 0.404 105 L N 1.166 122.592 121.223 0.338 0.000 2.346 105 L HA 0.599 4.938 4.340 -0.001 0.000 0.274 105 L C -0.971 176.074 176.870 0.293 0.000 1.007 105 L CA -0.525 54.506 54.840 0.319 0.000 0.818 105 L CB 1.803 44.023 42.059 0.268 0.000 1.284 105 L HN 0.606 nan 8.230 nan 0.000 0.424 106 L N 3.527 124.913 121.223 0.271 0.000 2.319 106 L HA 0.453 4.793 4.340 -0.001 0.000 0.281 106 L C -0.217 176.663 176.870 0.016 0.000 1.005 106 L CA -0.524 54.395 54.840 0.133 0.000 0.828 106 L CB 1.679 43.783 42.059 0.075 0.000 1.227 106 L HN 0.514 nan 8.230 nan 0.000 0.415 107 K N 4.798 125.095 120.400 -0.171 0.000 2.262 107 K HA 0.474 4.793 4.320 -0.001 0.000 0.282 107 K C -0.599 175.757 176.600 -0.406 0.000 1.066 107 K CA -0.540 55.329 56.287 -0.697 0.000 0.901 107 K CB 0.722 32.805 32.500 -0.694 0.000 1.089 107 K HN 0.530 nan 8.250 nan 0.000 0.476 108 L N 3.889 124.854 121.223 -0.430 0.000 2.436 108 L HA 0.109 4.448 4.340 -0.001 0.000 0.265 108 L C 1.412 178.170 176.870 -0.187 0.000 1.168 108 L CA -0.153 54.550 54.840 -0.228 0.000 0.815 108 L CB 0.781 42.699 42.059 -0.234 0.000 1.109 108 L HN 0.769 nan 8.230 nan 0.000 0.462 109 E N 0.144 120.300 120.200 -0.073 0.000 2.204 109 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 109 E C 0.193 176.760 176.600 -0.055 0.000 0.989 109 E CA 1.160 57.524 56.400 -0.060 0.000 0.824 109 E CB 0.213 29.900 29.700 -0.021 0.000 0.756 109 E HN 0.811 nan 8.360 nan 0.000 0.477 110 T N -1.766 112.783 114.554 -0.008 0.000 2.901 110 T HA 0.349 4.698 4.350 -0.001 0.000 0.293 110 T C -0.033 174.654 174.700 -0.021 0.000 1.084 110 T CA -1.050 61.056 62.100 0.011 0.000 1.008 110 T CB 1.806 70.716 68.868 0.070 0.000 1.170 110 T HN -0.038 nan 8.240 nan 0.000 0.509 111 T N -0.523 114.004 114.554 -0.046 0.000 2.909 111 T HA 0.558 4.907 4.350 -0.001 0.000 0.289 111 T C 0.134 174.766 174.700 -0.113 0.000 1.005 111 T CA -0.758 61.259 62.100 -0.139 0.000 1.084 111 T CB 0.664 69.449 68.868 -0.138 0.000 0.975 111 T HN 0.597 nan 8.240 nan 0.000 0.509 112 V N 3.726 123.444 119.914 -0.326 0.000 2.488 112 V HA 0.210 4.330 4.120 -0.001 0.000 0.277 112 V C 0.402 176.378 176.094 -0.197 0.000 1.046 112 V CA -0.893 61.236 62.300 -0.284 0.000 0.986 112 V CB 0.323 31.940 31.823 -0.343 0.000 0.989 112 V HN 0.839 nan 8.190 nan 0.000 0.475 113 N N 4.273 122.974 118.700 0.002 0.000 2.406 113 N HA 0.248 4.987 4.740 -0.001 0.000 0.251 113 N C -0.556 175.002 175.510 0.080 0.000 1.069 113 N CA -0.305 52.718 53.050 -0.044 0.000 0.947 113 N CB 0.630 39.133 38.487 0.026 0.000 1.111 113 N HN 0.467 nan 8.380 nan 0.000 0.497 114 Y N 1.238 121.568 120.300 0.049 0.000 2.597 114 Y HA 0.297 4.846 4.550 -0.001 0.000 0.336 114 Y C 1.020 176.952 175.900 0.052 0.000 1.216 114 Y CA -0.774 57.358 58.100 0.054 0.000 1.463 114 Y CB 0.161 38.652 38.460 0.052 0.000 1.303 114 Y HN 0.515 nan 8.280 nan 0.000 0.576 115 A N 1.599 124.556 122.820 0.228 0.000 2.536 115 A HA 0.372 4.692 4.320 -0.001 0.000 0.293 115 A C 0.430 178.064 177.584 0.084 0.000 1.119 115 A CA -0.600 51.513 52.037 0.128 0.000 0.654 115 A CB 0.523 19.585 19.000 0.104 0.000 1.291 115 A HN 0.556 nan 8.150 nan 0.000 0.439 116 D N 0.599 121.027 120.400 0.048 0.000 2.265 116 D HA -0.133 4.507 4.640 -0.001 0.000 0.208 116 D C 1.983 178.278 176.300 -0.009 0.000 0.977 116 D CA 2.070 56.077 54.000 0.012 0.000 0.871 116 D CB 0.015 40.814 40.800 -0.002 0.000 0.925 116 D HN 0.592 nan 8.370 nan 0.000 0.485 117 S N -0.416 115.296 115.700 0.019 0.000 2.478 117 S HA -0.052 4.418 4.470 -0.001 0.000 0.222 117 S C 0.816 175.439 174.600 0.037 0.000 1.008 117 S CA -0.183 58.026 58.200 0.015 0.000 0.928 117 S CB 0.114 63.339 63.200 0.041 0.000 0.781 117 S HN 0.352 nan 8.310 nan 0.000 0.518 118 Q N 0.758 120.605 119.800 0.079 0.000 2.309 118 Q HA 0.592 4.932 4.340 -0.001 0.000 0.254 118 Q C -0.933 175.143 176.000 0.126 0.000 0.938 118 Q CA -0.981 54.894 55.803 0.120 0.000 0.789 118 Q CB 1.723 30.577 28.738 0.193 0.000 1.313 118 Q HN 0.513 nan 8.270 nan 0.000 0.438 122 I N 0.730 121.197 120.570 -0.170 0.000 2.498 122 I HA 0.420 4.589 4.170 -0.001 0.000 0.301 122 I C 0.105 176.009 176.117 -0.355 0.000 0.984 122 I CA -0.577 60.374 61.300 -0.581 0.000 1.204 122 I CB 1.074 38.375 38.000 -1.166 0.000 1.362 122 I HN 0.476 nan 8.210 nan 0.000 0.471 123 C N 7.033 126.099 119.300 -0.390 0.000 2.644 123 C HA 0.276 4.736 4.460 -0.001 0.000 0.417 123 C C 0.508 175.395 174.990 -0.172 0.000 1.304 123 C CA -0.646 58.202 59.018 -0.284 0.000 2.035 123 C CB -0.496 26.977 27.740 -0.445 0.000 2.673 123 C HN 0.552 nan 8.230 nan 0.000 0.602 124 L N 5.920 127.115 121.223 -0.046 0.000 2.417 124 L HA 0.312 4.652 4.340 -0.001 0.000 0.268 124 L C -1.508 175.448 176.870 0.144 0.000 1.158 124 L CA -1.126 53.735 54.840 0.035 0.000 0.819 124 L CB 0.541 42.625 42.059 0.042 0.000 1.112 124 L HN 0.498 nan 8.230 nan 0.000 0.458 125 P HA 0.064 nan 4.420 nan 0.000 0.272 125 P C -0.957 176.422 177.300 0.132 0.000 1.223 125 P CA -0.427 62.784 63.100 0.184 0.000 0.784 125 P CB 1.066 32.834 31.700 0.113 0.000 0.923 126 S N 0.886 116.647 115.700 0.101 0.000 2.541 126 S HA 0.286 4.756 4.470 -0.001 0.000 0.283 126 S C 1.024 175.650 174.600 0.043 0.000 1.196 126 S CA -0.783 57.456 58.200 0.066 0.000 1.062 126 S CB 1.504 64.734 63.200 0.051 0.000 1.009 126 S HN 0.315 nan 8.310 nan 0.000 0.502 127 K N 1.922 122.344 120.400 0.036 0.000 2.209 127 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 127 K C 1.879 178.483 176.600 0.007 0.000 1.048 127 K CA 1.208 57.510 56.287 0.025 0.000 0.940 127 K CB -0.563 31.950 32.500 0.022 0.000 0.729 127 K HN 0.859 nan 8.250 nan 0.000 0.451 128 G N 0.649 109.450 108.800 0.000 0.000 2.848 128 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.208 128 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.208 128 G C 0.460 175.336 174.900 -0.040 0.000 1.152 128 G CA 0.309 45.399 45.100 -0.017 0.000 0.789 128 G HN 0.160 nan 8.290 nan 0.000 0.531 129 D N -0.395 119.980 120.400 -0.041 0.000 2.440 129 D HA 0.130 4.770 4.640 -0.001 0.000 0.216 129 D C 1.980 178.225 176.300 -0.091 0.000 1.150 129 D CA -0.239 53.705 54.000 -0.092 0.000 0.832 129 D CB 0.247 40.987 40.800 -0.099 0.000 0.992 129 D HN 0.194 nan 8.370 nan 0.000 0.502 130 R N 1.123 121.598 120.500 -0.041 0.000 2.339 130 R HA 0.001 4.341 4.340 -0.001 0.000 0.199 130 R C 0.456 176.719 176.300 -0.062 0.000 1.018 130 R CA 0.357 56.443 56.100 -0.022 0.000 1.036 130 R CB -0.119 30.181 30.300 -0.000 0.000 0.899 130 R HN 0.085 nan 8.270 nan 0.000 0.473 131 N N 1.113 119.755 118.700 -0.096 0.000 3.271 131 N HA 0.074 4.813 4.740 -0.001 0.000 0.303 131 N C -0.689 174.725 175.510 -0.161 0.000 1.415 131 N CA 0.041 53.029 53.050 -0.103 0.000 1.159 131 N CB 0.375 38.813 38.487 -0.082 0.000 1.432 131 N HN 0.037 nan 8.380 nan 0.000 0.521 132 I N 1.806 122.160 120.570 -0.360 0.000 2.605 132 I HA 0.112 4.281 4.170 -0.001 0.000 0.276 132 I C -0.984 174.998 176.117 -0.224 0.000 1.161 132 I CA -0.616 60.539 61.300 -0.241 0.000 1.064 132 I CB 0.434 38.355 38.000 -0.130 0.000 1.238 132 I HN 0.005 nan 8.210 nan 0.000 0.487 133 Y N 3.763 124.027 120.300 -0.060 0.000 2.677 133 Y HA 0.040 4.589 4.550 -0.000 0.000 0.335 133 Y C 1.946 177.819 175.900 -0.046 0.000 1.162 133 Y CA 0.283 58.352 58.100 -0.052 0.000 1.483 133 Y CB 0.437 38.869 38.460 -0.046 0.000 1.209 133 Y HN 0.560 nan 8.280 nan 0.000 0.528 134 T N -2.903 111.714 114.554 0.106 0.000 3.044 134 T HA 0.117 4.467 4.350 -0.001 0.000 0.260 134 T C 0.060 174.802 174.700 0.071 0.000 1.019 134 T CA -0.061 62.070 62.100 0.052 0.000 0.921 134 T CB 0.095 68.976 68.868 0.022 0.000 1.053 134 T HN 0.439 nan 8.240 nan 0.000 0.533 135 D N 1.119 121.597 120.400 0.130 0.000 2.513 135 D HA 0.362 5.001 4.640 -0.001 0.000 0.295 135 D C -1.089 175.413 176.300 0.338 0.000 1.202 135 D CA -0.463 53.667 54.000 0.216 0.000 0.849 135 D CB -0.116 40.810 40.800 0.209 0.000 1.116 135 D HN 0.310 nan 8.370 nan 0.000 0.502 136 c N 1.925 120.631 118.600 0.176 0.000 2.376 136 c HA 0.704 5.274 4.570 -0.001 0.000 0.335 136 c C -0.660 173.475 174.090 0.074 0.000 1.229 136 c CA -0.693 55.760 56.329 0.208 0.000 1.867 136 c CB 0.005 42.507 42.510 -0.014 0.000 2.319 136 c HN 0.505 nan 8.230 nan 0.000 0.515 137 W N 1.218 122.585 121.300 0.112 0.000 2.915 137 W HA 0.644 5.303 4.660 -0.002 0.000 0.337 137 W C -0.527 175.856 176.519 -0.227 0.000 1.102 137 W CA -0.623 56.701 57.345 -0.034 0.000 1.224 137 W CB 1.264 30.713 29.460 -0.017 0.000 1.416 137 W HN 0.446 nan 8.180 nan 0.000 0.503 138 V N 3.740 123.642 119.914 -0.019 0.000 2.513 138 V HA 0.847 4.966 4.120 -0.001 0.000 0.299 138 V C -0.366 175.617 176.094 -0.185 0.000 1.035 138 V CA -0.294 61.961 62.300 -0.075 0.000 0.889 138 V CB 1.434 33.289 31.823 0.055 0.000 0.988 138 V HN 0.609 nan 8.190 nan 0.000 0.440 139 T N 2.664 117.042 114.554 -0.293 0.000 2.906 139 T HA 0.989 5.338 4.350 -0.001 0.000 0.295 139 T C -0.175 174.343 174.700 -0.303 0.000 1.075 139 T CA -0.243 61.598 62.100 -0.431 0.000 1.005 139 T CB 1.767 70.116 68.868 -0.866 0.000 1.136 139 T HN 1.713 nan 8.240 nan 0.000 0.498 140 G N -0.446 108.116 108.800 -0.397 0.000 2.321 140 G HA2 0.338 4.297 3.960 -0.001 0.000 0.298 140 G HA3 0.338 4.297 3.960 -0.001 0.000 0.298 140 G C -1.202 173.470 174.900 -0.380 0.000 1.385 140 G CA -0.861 44.047 45.100 -0.321 0.000 0.856 140 G HN 0.686 nan 8.290 nan 0.000 0.584 141 W N 1.184 122.427 121.300 -0.095 0.000 3.223 141 W HA 0.379 5.039 4.660 -0.000 0.000 0.389 141 W C 1.176 177.637 176.519 -0.096 0.000 1.118 141 W CA -0.065 57.182 57.345 -0.163 0.000 1.902 141 W CB 0.739 29.965 29.460 -0.389 0.000 1.094 141 W HN 0.828 nan 8.180 nan 0.000 0.666 142 G N 0.176 109.073 108.800 0.162 0.000 2.631 142 G HA2 0.054 4.013 3.960 -0.001 0.000 0.271 142 G HA3 0.054 4.013 3.960 -0.001 0.000 0.271 142 G C -0.711 174.366 174.900 0.296 0.000 1.302 142 G CA -0.347 44.877 45.100 0.207 0.000 1.002 142 G HN -0.080 nan 8.290 nan 0.000 0.519 143 Y N -0.588 119.753 120.300 0.069 0.000 2.683 143 Y HA 0.092 4.642 4.550 -0.001 0.000 0.340 143 Y C 2.022 177.944 175.900 0.037 0.000 1.245 143 Y CA -0.041 58.089 58.100 0.051 0.000 1.485 143 Y CB 0.577 39.067 38.460 0.051 0.000 1.328 143 Y HN 0.438 nan 8.280 nan 0.000 0.603 144 R N 1.040 121.631 120.500 0.151 0.000 2.312 144 R HA 0.165 4.505 4.340 -0.001 0.000 0.205 144 R C -0.343 176.004 176.300 0.079 0.000 0.904 144 R CA 0.342 56.493 56.100 0.086 0.000 1.052 144 R CB 0.378 30.703 30.300 0.040 0.000 1.014 144 R HN 0.553 nan 8.270 nan 0.000 0.503 145 K N -0.075 120.388 120.400 0.105 0.000 2.546 145 K HA 0.089 4.408 4.320 -0.001 0.000 0.264 145 K C -0.205 176.500 176.600 0.174 0.000 0.937 145 K CA -0.637 55.705 56.287 0.092 0.000 0.833 145 K CB 2.053 34.572 32.500 0.032 0.000 1.378 145 K HN -0.227 nan 8.250 nan 0.000 0.432 146 L N 1.891 123.207 121.223 0.154 0.000 2.054 146 L HA -0.198 4.142 4.340 -0.001 0.000 0.220 146 L C 0.248 177.284 176.870 0.276 0.000 1.081 146 L CA 2.043 56.999 54.840 0.193 0.000 0.780 146 L CB -0.236 41.892 42.059 0.115 0.000 0.893 146 L HN 0.525 nan 8.230 nan 0.000 0.438 147 R N 0.241 120.828 120.500 0.145 0.000 2.471 147 R HA 0.321 4.661 4.340 -0.001 0.000 0.292 147 R C -0.726 175.520 176.300 -0.090 0.000 1.192 147 R CA -0.262 55.887 56.100 0.082 0.000 1.257 147 R CB 0.433 30.761 30.300 0.046 0.000 1.130 147 R HN 0.261 nan 8.270 nan 0.000 0.558 148 D N 1.461 121.612 120.400 -0.416 0.000 3.603 148 D HA 0.391 5.031 4.640 -0.001 0.000 0.280 148 D C -0.829 174.733 176.300 -1.230 0.000 1.435 148 D CA -0.281 53.302 54.000 -0.695 0.000 1.005 148 D CB 1.231 41.734 40.800 -0.495 0.000 1.321 148 D HN 0.301 nan 8.370 nan 0.000 0.639 152 Q N 3.069 122.952 119.800 0.139 0.000 2.260 152 Q HA 0.308 4.648 4.340 -0.001 0.000 0.242 152 Q C 0.786 176.906 176.000 0.199 0.000 0.932 152 Q CA -0.266 55.617 55.803 0.133 0.000 0.891 152 Q CB 1.618 30.430 28.738 0.124 0.000 1.222 152 Q HN 0.638 nan 8.270 nan 0.000 0.453 153 N N 0.803 119.591 118.700 0.147 0.000 2.109 153 N HA -0.083 4.657 4.740 -0.001 0.000 0.188 153 N C -0.328 175.359 175.510 0.295 0.000 1.034 153 N CA 1.088 54.230 53.050 0.153 0.000 0.846 153 N CB 0.324 38.858 38.487 0.079 0.000 1.010 153 N HN 0.401 nan 8.380 nan 0.000 0.425 154 T N 1.596 116.279 114.554 0.214 0.000 2.806 154 T HA 0.267 4.616 4.350 -0.001 0.000 0.290 154 T C -0.271 174.437 174.700 0.013 0.000 0.966 154 T CA -0.662 61.541 62.100 0.172 0.000 1.060 154 T CB 1.133 70.047 68.868 0.077 0.000 0.927 154 T HN 0.173 nan 8.240 nan 0.000 0.485 155 L N 4.619 125.732 121.223 -0.182 0.000 2.584 155 L HA 0.086 4.426 4.340 -0.001 0.000 0.272 155 L C 0.243 176.891 176.870 -0.369 0.000 1.195 155 L CA 0.666 55.030 54.840 -0.794 0.000 0.920 155 L CB 0.093 41.664 42.059 -0.813 0.000 1.173 155 L HN 0.505 nan 8.230 nan 0.000 0.489 156 Q N 5.177 124.765 119.800 -0.353 0.000 2.205 156 Q HA 0.472 4.812 4.340 -0.001 0.000 0.249 156 Q C -0.742 175.171 176.000 -0.145 0.000 0.948 156 Q CA -0.540 55.173 55.803 -0.150 0.000 0.895 156 Q CB 1.845 30.533 28.738 -0.083 0.000 1.249 156 Q HN 0.706 nan 8.270 nan 0.000 0.458 157 K N -1.292 119.115 120.400 0.012 0.000 2.469 157 K HA 0.891 5.210 4.320 -0.001 0.000 0.254 157 K C -1.611 175.139 176.600 0.251 0.000 0.939 157 K CA -1.035 55.313 56.287 0.102 0.000 0.812 157 K CB 2.121 34.807 32.500 0.310 0.000 1.301 157 K HN 0.485 nan 8.250 nan 0.000 0.433 158 A N 2.120 125.095 122.820 0.259 0.000 2.488 158 A HA 0.396 4.715 4.320 -0.001 0.000 0.295 158 A C -1.517 175.968 177.584 -0.164 0.000 1.045 158 A CA -0.880 51.219 52.037 0.102 0.000 0.703 158 A CB 1.602 20.632 19.000 0.050 0.000 1.271 158 A HN 0.758 nan 8.150 nan 0.000 0.400 159 K N 2.758 122.748 120.400 -0.684 0.000 2.297 159 K HA 0.648 4.967 4.320 -0.001 0.000 0.286 159 K C -1.160 175.197 176.600 -0.404 0.000 1.053 159 K CA -0.048 55.539 56.287 -1.167 0.000 0.940 159 K CB 0.303 31.867 32.500 -1.560 0.000 1.019 159 K HN 0.633 nan 8.250 nan 0.000 0.475 160 I N 6.737 127.083 120.570 -0.373 0.000 2.569 160 I HA 0.312 4.481 4.170 -0.001 0.000 0.290 160 I C -2.253 173.632 176.117 -0.388 0.000 1.088 160 I CA -2.514 58.576 61.300 -0.350 0.000 1.047 160 I CB 2.218 40.093 38.000 -0.208 0.000 1.237 160 I HN 0.594 nan 8.210 nan 0.000 0.421 161 P HA 0.192 nan 4.420 nan 0.000 0.275 161 P C -0.796 176.353 177.300 -0.252 0.000 1.227 161 P CA -0.471 62.429 63.100 -0.333 0.000 0.781 161 P CB 1.263 32.748 31.700 -0.358 0.000 0.906 162 L N 3.530 124.662 121.223 -0.152 0.000 2.452 162 L HA 0.213 4.553 4.340 -0.001 0.000 0.267 162 L C 0.625 177.441 176.870 -0.089 0.000 1.188 162 L CA -0.078 54.697 54.840 -0.108 0.000 0.821 162 L CB 0.759 42.792 42.059 -0.043 0.000 1.102 162 L HN 0.286 nan 8.230 nan 0.000 0.470 163 V N -1.207 118.668 119.914 -0.065 0.000 2.864 163 V HA 0.771 4.891 4.120 -0.001 0.000 0.314 163 V C 0.091 176.173 176.094 -0.019 0.000 1.073 163 V CA -0.711 61.562 62.300 -0.044 0.000 0.956 163 V CB 1.450 33.250 31.823 -0.039 0.000 1.023 163 V HN 0.879 nan 8.190 nan 0.000 0.435 164 T N -0.048 114.499 114.554 -0.011 0.000 2.900 164 T HA 0.172 4.522 4.350 -0.001 0.000 0.307 164 T C 0.907 175.615 174.700 0.013 0.000 1.065 164 T CA 0.516 62.617 62.100 0.000 0.000 1.105 164 T CB 0.045 68.913 68.868 -0.000 0.000 0.979 164 T HN 0.778 nan 8.240 nan 0.000 0.544 165 N N 0.836 119.549 118.700 0.022 0.000 2.223 165 N HA -0.131 4.608 4.740 -0.001 0.000 0.185 165 N C 1.557 177.093 175.510 0.044 0.000 1.016 165 N CA 1.105 54.177 53.050 0.036 0.000 0.863 165 N CB -0.027 38.488 38.487 0.047 0.000 0.983 165 N HN 0.680 nan 8.380 nan 0.000 0.429 166 E N 1.107 121.327 120.200 0.034 0.000 2.077 166 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 166 E C 1.771 178.392 176.600 0.035 0.000 0.989 166 E CA 0.878 57.298 56.400 0.034 0.000 0.800 166 E CB -0.126 29.587 29.700 0.021 0.000 0.746 166 E HN 0.297 nan 8.360 nan 0.000 0.452 167 E N 0.067 120.282 120.200 0.025 0.000 2.106 167 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 167 E C 1.925 178.547 176.600 0.037 0.000 0.984 167 E CA 1.080 57.493 56.400 0.021 0.000 0.806 167 E CB -0.606 29.098 29.700 0.006 0.000 0.750 167 E HN 0.303 nan 8.360 nan 0.000 0.458 168 c N 0.285 118.918 118.600 0.054 0.000 2.446 168 c HA -0.083 4.487 4.570 -0.001 0.000 0.277 168 c C 2.688 176.880 174.090 0.169 0.000 1.275 168 c CA 1.424 57.815 56.329 0.104 0.000 1.727 168 c CB -0.989 41.565 42.510 0.075 0.000 2.010 168 c HN 0.580 nan 8.230 nan 0.000 0.486 169 Q N 1.343 121.221 119.800 0.129 0.000 2.135 169 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 169 Q C 2.176 178.255 176.000 0.131 0.000 0.981 169 Q CA 2.148 58.042 55.803 0.151 0.000 0.856 169 Q CB -0.556 28.246 28.738 0.108 0.000 0.902 169 Q HN 0.740 nan 8.270 nan 0.000 0.425 170 K N -0.853 119.594 120.400 0.078 0.000 2.209 170 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 170 K C 1.313 177.921 176.600 0.014 0.000 1.048 170 K CA 0.897 57.211 56.287 0.044 0.000 0.940 170 K CB 0.169 32.683 32.500 0.023 0.000 0.729 170 K HN 0.058 nan 8.250 nan 0.000 0.451 171 R N -0.609 119.888 120.500 -0.004 0.000 2.280 171 R HA 0.089 4.428 4.340 -0.001 0.000 0.195 171 R C -0.160 175.933 176.300 -0.344 0.000 0.935 171 R CA 0.442 56.441 56.100 -0.168 0.000 1.033 171 R CB 0.079 30.244 30.300 -0.225 0.000 0.964 171 R HN 0.145 nan 8.270 nan 0.000 0.489 172 Y N -0.994 119.352 120.300 0.078 0.000 2.477 172 Y HA 0.341 4.891 4.550 -0.001 0.000 0.347 172 Y C 1.407 177.429 175.900 0.203 0.000 0.981 172 Y CA -0.517 57.683 58.100 0.166 0.000 1.033 172 Y CB 1.947 40.505 38.460 0.164 0.000 1.245 172 Y HN 0.163 nan 8.280 nan 0.000 0.455 173 G N 1.108 110.025 108.800 0.195 0.000 2.359 173 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.311 173 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.311 173 G C -0.043 174.808 174.900 -0.082 0.000 1.025 173 G CA 1.661 46.789 45.100 0.047 0.000 0.694 173 G HN 0.748 nan 8.290 nan 0.000 0.542 174 H N -1.817 117.342 119.070 0.149 0.000 2.812 174 H HA 0.668 5.223 4.556 -0.001 0.000 0.355 174 H C -0.022 175.375 175.328 0.115 0.000 1.207 174 H CA -0.757 55.363 56.048 0.119 0.000 1.217 174 H CB 1.313 31.194 29.762 0.199 0.000 1.874 174 H HN 0.082 nan 8.280 nan 0.000 0.581 175 K N 1.923 122.459 120.400 0.226 0.000 2.389 175 K HA 0.273 4.593 4.320 -0.001 0.000 0.261 175 K C -1.110 175.588 176.600 0.163 0.000 1.014 175 K CA -0.516 55.862 56.287 0.152 0.000 0.920 175 K CB 0.348 32.901 32.500 0.089 0.000 1.149 175 K HN 0.404 nan 8.250 nan 0.000 0.444 176 I N 5.353 126.018 120.570 0.158 0.000 2.294 176 I HA 0.030 4.199 4.170 -0.001 0.000 0.295 176 I C 0.992 177.159 176.117 0.083 0.000 1.098 176 I CA -0.100 61.273 61.300 0.121 0.000 1.277 176 I CB 0.017 38.080 38.000 0.105 0.000 1.434 176 I HN 0.680 nan 8.210 nan 0.000 0.498 177 T N 2.848 117.431 114.554 0.048 0.000 2.847 177 T HA 0.187 4.536 4.350 -0.001 0.000 0.279 177 T C 1.549 176.243 174.700 -0.011 0.000 0.984 177 T CA -0.375 61.734 62.100 0.015 0.000 0.988 177 T CB 0.853 69.669 68.868 -0.088 0.000 1.040 177 T HN 0.667 nan 8.240 nan 0.000 0.528 178 H N 0.005 119.062 119.070 -0.022 0.000 2.567 178 H HA 0.143 4.698 4.556 -0.001 0.000 0.276 178 H C 0.881 176.175 175.328 -0.057 0.000 1.016 178 H CA 0.480 56.509 56.048 -0.032 0.000 1.186 178 H CB -0.179 29.562 29.762 -0.035 0.000 1.351 178 H HN 0.651 nan 8.280 nan 0.000 0.605 179 K N 0.392 120.514 120.400 -0.463 0.000 2.417 179 K HA 0.241 4.560 4.320 -0.001 0.000 0.196 179 K C 0.165 176.696 176.600 -0.115 0.000 1.023 179 K CA 0.051 56.111 56.287 -0.377 0.000 1.122 179 K CB 0.495 32.639 32.500 -0.593 0.000 0.850 179 K HN 0.276 nan 8.250 nan 0.000 0.521 180 M N 0.640 120.200 119.600 -0.067 0.000 2.662 180 M HA 0.489 4.969 4.480 -0.001 0.000 0.310 180 M C -0.965 175.343 176.300 0.013 0.000 1.204 180 M CA -0.863 54.436 55.300 -0.001 0.000 0.891 180 M CB 2.531 35.135 32.600 0.006 0.000 1.732 180 M HN -0.088 nan 8.290 nan 0.000 0.467 181 I N 0.501 121.089 120.570 0.031 0.000 2.656 181 I HA 0.546 4.715 4.170 -0.001 0.000 0.292 181 I C -1.608 174.541 176.117 0.054 0.000 1.144 181 I CA -0.413 60.904 61.300 0.028 0.000 1.038 181 I CB 1.536 39.547 38.000 0.019 0.000 1.244 181 I HN 0.795 nan 8.210 nan 0.000 0.420 182 c N 5.446 124.058 118.600 0.020 0.000 2.562 182 c HA 1.003 5.572 4.570 -0.001 0.000 0.332 182 c C 0.015 174.107 174.090 0.003 0.000 1.201 182 c CA -0.475 55.880 56.329 0.044 0.000 1.803 182 c CB 1.010 43.512 42.510 -0.014 0.000 2.328 182 c HN 0.837 nan 8.230 nan 0.000 0.500 183 A N 0.904 123.752 122.820 0.048 0.000 2.488 183 A HA 0.764 5.084 4.320 -0.001 0.000 0.298 183 A C -1.786 175.773 177.584 -0.041 0.000 1.044 183 A CA -0.356 51.641 52.037 -0.067 0.000 0.693 183 A CB 0.646 19.524 19.000 -0.203 0.000 1.272 183 A HN 0.771 nan 8.150 nan 0.000 0.402 184 Y N 1.055 121.340 120.300 -0.025 0.000 2.387 184 Y HA 0.481 5.030 4.550 -0.001 0.000 0.336 184 Y C 1.666 177.551 175.900 -0.024 0.000 1.067 184 Y CA -0.443 57.640 58.100 -0.028 0.000 1.114 184 Y CB 1.714 40.155 38.460 -0.032 0.000 1.208 184 Y HN 0.925 nan 8.280 nan 0.000 0.458 185 R N 1.593 122.165 120.500 0.120 0.000 2.119 185 R HA -0.189 4.150 4.340 -0.001 0.000 0.246 185 R C 1.428 177.762 176.300 0.056 0.000 1.146 185 R CA 2.204 58.339 56.100 0.058 0.000 0.962 185 R CB 0.075 30.401 30.300 0.043 0.000 0.863 185 R HN 0.853 nan 8.270 nan 0.000 0.442 186 E N 0.275 120.520 120.200 0.076 0.000 2.476 186 E HA 0.068 4.417 4.350 -0.001 0.000 0.191 186 E C 0.351 176.973 176.600 0.036 0.000 1.064 186 E CA 0.648 57.070 56.400 0.037 0.000 0.866 186 E CB -0.056 29.650 29.700 0.011 0.000 0.952 186 E HN 0.426 nan 8.360 nan 0.000 0.492 187 G N 2.073 110.924 108.800 0.085 0.000 2.892 187 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.686 187 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.686 187 G C -0.720 174.203 174.900 0.039 0.000 1.244 187 G CA 0.058 45.206 45.100 0.080 0.000 0.947 187 G HN 0.308 nan 8.290 nan 0.000 0.584 188 K N 0.347 120.782 120.400 0.058 0.000 7.247 188 K HA -0.033 4.286 4.320 -0.001 0.000 0.645 188 K C -0.230 176.454 176.600 0.139 0.000 2.569 188 K CA 1.794 58.141 56.287 0.099 0.000 1.924 188 K CB -0.095 32.490 32.500 0.141 0.000 1.930 188 K HN 1.294 nan 8.250 nan 0.000 0.292 189 D N -0.422 120.033 120.400 0.092 0.000 2.807 189 D HA 0.515 5.154 4.640 -0.001 0.000 0.279 189 D C -1.549 174.788 176.300 0.062 0.000 1.247 189 D CA 0.230 54.280 54.000 0.083 0.000 0.749 189 D CB 0.960 41.798 40.800 0.064 0.000 1.264 189 D HN 0.515 nan 8.370 nan 0.000 0.421 190 A N 0.085 122.934 122.820 0.049 0.000 2.296 190 A HA 0.714 5.033 4.320 -0.001 0.000 0.264 190 A C 0.127 177.715 177.584 0.007 0.000 1.097 190 A CA -0.046 52.006 52.037 0.025 0.000 0.811 190 A CB 0.620 19.614 19.000 -0.009 0.000 1.072 190 A HN 0.724 nan 8.150 nan 0.000 0.495 191 c N -0.531 118.078 118.600 0.016 0.000 3.292 191 c HA 0.583 5.153 4.570 -0.001 0.000 0.369 191 c C -0.054 174.008 174.090 -0.048 0.000 1.664 191 c CA -0.827 55.507 56.329 0.009 0.000 1.204 191 c CB 0.944 43.502 42.510 0.080 0.000 1.978 191 c HN 1.040 nan 8.230 nan 0.000 0.435 192 K N 0.482 120.773 120.400 -0.182 0.000 2.511 192 K HA 0.366 4.685 4.320 -0.001 0.000 0.280 192 K C 1.040 177.457 176.600 -0.304 0.000 1.008 192 K CA 1.801 57.863 56.287 -0.375 0.000 1.050 192 K CB -0.114 31.875 32.500 -0.852 0.000 0.889 192 K HN 1.449 nan 8.250 nan 0.000 0.484 193 G N 3.616 112.371 108.800 -0.074 0.000 2.234 193 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.235 193 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.235 193 G C 0.489 175.565 174.900 0.294 0.000 0.997 193 G CA 0.270 45.468 45.100 0.162 0.000 0.623 193 G HN 0.764 nan 8.290 nan 0.000 0.514 194 D N 1.101 121.595 120.400 0.156 0.000 2.333 194 D HA 0.185 4.824 4.640 -0.001 0.000 0.208 194 D C 1.397 177.778 176.300 0.135 0.000 0.984 194 D CA 0.744 54.835 54.000 0.151 0.000 0.873 194 D CB 0.070 40.914 40.800 0.074 0.000 0.935 194 D HN 0.377 nan 8.370 nan 0.000 0.521 195 S N -0.424 115.348 115.700 0.121 0.000 2.561 195 S HA 0.237 4.706 4.470 -0.001 0.000 0.294 195 S C 1.596 176.235 174.600 0.064 0.000 1.294 195 S CA 0.890 59.160 58.200 0.117 0.000 1.055 195 S CB 0.798 64.122 63.200 0.207 0.000 0.819 195 S HN 0.485 nan 8.310 nan 0.000 0.503 196 G N 1.939 110.763 108.800 0.040 0.000 2.234 196 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.260 196 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.260 196 G C 0.558 175.514 174.900 0.092 0.000 0.987 196 G CA 0.317 45.432 45.100 0.024 0.000 0.625 196 G HN 1.122 nan 8.290 nan 0.000 0.532 197 G N -0.609 108.264 108.800 0.121 0.000 2.468 197 G HA2 0.665 4.624 3.960 -0.001 0.000 0.264 197 G HA3 0.665 4.624 3.960 -0.001 0.000 0.264 197 G C 0.260 175.238 174.900 0.130 0.000 1.460 197 G CA 1.126 46.306 45.100 0.134 0.000 1.060 197 G HN 1.531 nan 8.290 nan 0.000 0.543 202 V N 1.238 121.077 119.914 -0.124 0.000 3.129 202 V HA -0.258 3.861 4.120 -0.001 0.000 0.240 202 V C 0.217 176.208 176.094 -0.171 0.000 1.932 202 V CA 1.377 63.615 62.300 -0.103 0.000 1.750 202 V CB 0.185 31.994 31.823 -0.024 0.000 0.873 202 V HN 0.648 nan 8.190 nan 0.000 0.471 203 W N 4.596 125.824 121.300 -0.120 0.000 2.316 203 W HA 0.585 5.245 4.660 0.000 0.000 0.311 203 W C 0.375 176.627 176.519 -0.445 0.000 1.217 203 W CA -0.120 57.125 57.345 -0.167 0.000 1.199 203 W CB 0.616 29.936 29.460 -0.233 0.000 1.202 203 W HN 0.651 nan 8.180 nan 0.000 0.528 210 V N 1.861 121.704 119.914 -0.118 0.000 2.407 210 V HA 0.454 4.574 4.120 -0.001 0.000 0.245 210 V C 1.281 177.330 176.094 -0.075 0.000 1.041 210 V CA 1.610 63.814 62.300 -0.160 0.000 1.040 210 V CB -0.168 31.434 31.823 -0.368 0.000 0.671 210 V HN 0.799 nan 8.190 nan 0.000 0.455 211 G N -1.181 107.572 108.800 -0.078 0.000 2.694 211 G HA2 0.695 4.655 3.960 -0.001 0.000 0.290 211 G HA3 0.695 4.655 3.960 -0.001 0.000 0.290 211 G C -1.599 173.356 174.900 0.091 0.000 1.386 211 G CA -0.638 44.464 45.100 0.003 0.000 0.872 211 G HN 0.054 nan 8.290 nan 0.000 0.475 212 I N 0.991 121.666 120.570 0.176 0.000 2.418 212 I HA 0.241 4.411 4.170 -0.001 0.000 0.287 212 I C 0.209 176.465 176.117 0.232 0.000 1.008 212 I CA -0.601 60.799 61.300 0.166 0.000 1.104 212 I CB 2.174 40.214 38.000 0.066 0.000 1.264 212 I HN 0.299 nan 8.210 nan 0.000 0.438 213 T N 3.974 118.667 114.554 0.232 0.000 2.822 213 T HA -0.022 4.328 4.350 -0.001 0.000 0.288 213 T C 0.817 175.487 174.700 -0.049 0.000 0.991 213 T CA 0.464 62.551 62.100 -0.021 0.000 1.176 213 T CB 0.793 69.683 68.868 0.037 0.000 0.951 213 T HN 0.766 nan 8.240 nan 0.000 0.526 214 S N 3.184 118.765 115.700 -0.198 0.000 3.249 214 S HA 0.423 4.892 4.470 -0.001 0.000 0.237 214 S C -0.590 174.067 174.600 0.095 0.000 1.007 214 S CA -0.400 57.836 58.200 0.060 0.000 0.811 214 S CB 0.452 63.731 63.200 0.132 0.000 0.832 214 S HN 0.868 nan 8.310 nan 0.000 0.573 215 W N -0.148 120.977 121.300 -0.293 0.000 2.895 215 W HA 0.631 5.290 4.660 -0.000 0.000 0.377 215 W C -0.611 175.736 176.519 -0.288 0.000 1.191 215 W CA -0.491 56.686 57.345 -0.280 0.000 1.179 215 W CB 0.295 29.585 29.460 -0.282 0.000 1.469 215 W HN 0.546 nan 8.180 nan 0.000 0.577 216 G N 0.356 109.157 108.800 0.001 0.000 2.466 216 G HA2 0.360 4.320 3.960 -0.001 0.000 0.291 216 G HA3 0.360 4.320 3.960 -0.001 0.000 0.291 216 G C -2.024 173.008 174.900 0.219 0.000 1.460 216 G CA -0.924 44.105 45.100 -0.118 0.000 0.791 216 G HN 0.430 nan 8.290 nan 0.000 0.505 217 E N 0.625 121.012 120.200 0.313 0.000 1.865 217 E HA 0.506 4.855 4.350 -0.001 0.000 0.269 217 E C 1.120 177.807 176.600 0.144 0.000 1.177 217 E CA 1.385 57.955 56.400 0.284 0.000 0.932 217 E CB -0.167 29.690 29.700 0.262 0.000 1.066 217 E HN 1.826 nan 8.360 nan 0.000 0.405 218 G N 3.001 111.873 108.800 0.120 0.000 2.528 218 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.262 218 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.262 218 G C -0.522 174.417 174.900 0.065 0.000 1.200 218 G CA -0.178 44.971 45.100 0.082 0.000 0.951 218 G HN 0.745 nan 8.290 nan 0.000 0.566 219 c N -0.175 118.460 118.600 0.058 0.000 2.551 219 c HA 0.823 5.392 4.570 -0.001 0.000 0.332 219 c C 1.108 175.227 174.090 0.047 0.000 1.139 219 c CA 0.855 57.214 56.329 0.049 0.000 1.328 219 c CB 0.487 43.035 42.510 0.064 0.000 1.903 219 c HN 2.681 nan 8.230 nan 0.000 0.459 220 A N 2.493 125.339 122.820 0.044 0.000 2.816 220 A HA -0.222 4.097 4.320 -0.001 0.000 0.270 220 A C 0.368 177.975 177.584 0.038 0.000 1.413 220 A CA 1.229 53.295 52.037 0.048 0.000 0.866 220 A CB -1.920 17.109 19.000 0.047 0.000 1.032 220 A HN 0.902 nan 8.150 nan 0.000 0.642 221 Q N -0.309 119.509 119.800 0.030 0.000 2.354 221 Q HA 0.376 4.715 4.340 -0.001 0.000 0.244 221 Q C 0.809 176.814 176.000 0.008 0.000 0.969 221 Q CA -0.218 55.595 55.803 0.016 0.000 0.885 221 Q CB 0.636 29.380 28.738 0.010 0.000 1.241 221 Q HN 0.789 nan 8.270 nan 0.000 0.461 222 R N 0.775 121.276 120.500 0.002 0.000 2.643 222 R HA -0.001 4.338 4.340 -0.001 0.000 0.270 222 R C -0.495 175.789 176.300 -0.026 0.000 1.061 222 R CA -0.044 56.056 56.100 -0.000 0.000 1.107 222 R CB 0.269 30.567 30.300 -0.002 0.000 0.999 222 R HN 0.723 nan 8.270 nan 0.000 0.460 223 E N 0.400 120.583 120.200 -0.028 0.000 2.586 223 E HA -0.207 4.142 4.350 -0.001 0.000 0.259 223 E C -0.769 175.749 176.600 -0.138 0.000 1.107 223 E CA 0.557 56.918 56.400 -0.065 0.000 0.754 223 E CB -0.620 29.041 29.700 -0.066 0.000 1.335 223 E HN 0.573 nan 8.360 nan 0.000 0.411 224 R N -0.495 119.940 120.500 -0.108 0.000 2.718 224 R HA 0.263 4.603 4.340 -0.001 0.000 0.266 224 R C -2.748 173.551 176.300 -0.003 0.000 1.776 224 R CA -1.860 54.141 56.100 -0.166 0.000 1.567 224 R CB 0.850 31.080 30.300 -0.115 0.000 1.336 224 R HN -0.010 nan 8.270 nan 0.000 0.619 225 P HA 0.017 nan 4.420 nan 0.000 0.267 225 P C 0.571 177.886 177.300 0.024 0.000 1.200 225 P CA 0.121 63.253 63.100 0.054 0.000 0.772 225 P CB 0.732 32.464 31.700 0.052 0.000 0.855 226 G N 1.168 109.955 108.800 -0.023 0.000 2.483 226 G HA2 0.400 4.360 3.960 -0.001 0.000 0.248 226 G HA3 0.400 4.360 3.960 -0.001 0.000 0.248 226 G C -0.717 173.966 174.900 -0.362 0.000 1.248 226 G CA -0.300 44.671 45.100 -0.215 0.000 0.838 226 G HN 0.354 nan 8.290 nan 0.000 0.566 227 V N 2.035 121.445 119.914 -0.841 0.000 2.435 227 V HA 0.488 4.607 4.120 -0.001 0.000 0.290 227 V C -0.868 174.774 176.094 -0.753 0.000 1.030 227 V CA -0.568 61.217 62.300 -0.860 0.000 0.881 227 V CB 0.838 31.619 31.823 -1.736 0.000 0.983 227 V HN 0.627 nan 8.190 nan 0.000 0.445 228 Y N 0.654 120.795 120.300 -0.266 0.000 2.570 228 Y HA 0.503 5.052 4.550 -0.001 0.000 0.345 228 Y C 0.701 176.561 175.900 -0.067 0.000 1.014 228 Y CA -1.038 56.985 58.100 -0.128 0.000 1.063 228 Y CB 1.682 40.085 38.460 -0.095 0.000 1.272 228 Y HN 0.487 nan 8.280 nan 0.000 0.477 229 T N 1.827 116.455 114.554 0.123 0.000 2.834 229 T HA 0.016 4.365 4.350 -0.001 0.000 0.298 229 T C 0.098 174.864 174.700 0.110 0.000 0.966 229 T CA -0.336 61.805 62.100 0.067 0.000 1.141 229 T CB -0.149 68.691 68.868 -0.046 0.000 0.905 229 T HN 0.390 nan 8.240 nan 0.000 0.535 230 N N 3.745 122.522 118.700 0.128 0.000 2.466 230 N HA 0.054 4.793 4.740 -0.001 0.000 0.263 230 N C 1.201 176.828 175.510 0.196 0.000 1.178 230 N CA -0.240 52.877 53.050 0.112 0.000 0.983 230 N CB 0.011 38.530 38.487 0.054 0.000 1.331 230 N HN 0.338 nan 8.380 nan 0.000 0.500 231 V N 3.300 123.313 119.914 0.165 0.000 2.324 231 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 231 V C 2.266 178.484 176.094 0.207 0.000 1.060 231 V CA 1.618 64.043 62.300 0.209 0.000 1.042 231 V CB -0.591 31.302 31.823 0.117 0.000 0.650 231 V HN 0.557 nan 8.190 nan 0.000 0.450 232 V N -0.036 119.954 119.914 0.126 0.000 2.568 232 V HA -0.216 3.903 4.120 -0.001 0.000 0.253 232 V C 2.396 178.526 176.094 0.059 0.000 1.072 232 V CA 1.966 64.324 62.300 0.096 0.000 1.084 232 V CB -0.423 31.448 31.823 0.080 0.000 0.676 232 V HN 0.591 nan 8.190 nan 0.000 0.469 233 E N -1.043 119.155 120.200 -0.003 0.000 2.511 233 E HA -0.059 4.290 4.350 -0.001 0.000 0.196 233 E C 0.763 177.125 176.600 -0.398 0.000 1.066 233 E CA 0.657 56.928 56.400 -0.214 0.000 0.871 233 E CB 0.034 29.501 29.700 -0.389 0.000 0.863 233 E HN 0.860 nan 8.360 nan 0.000 0.520 234 Y N -1.088 119.266 120.300 0.090 0.000 2.641 234 Y HA 0.021 4.570 4.550 -0.001 0.000 0.248 234 Y C 1.845 177.889 175.900 0.239 0.000 1.170 234 Y CA -0.229 57.983 58.100 0.187 0.000 1.201 234 Y CB 0.228 38.782 38.460 0.156 0.000 1.232 234 Y HN -0.100 nan 8.280 nan 0.000 0.537 235 V N -2.742 117.315 119.914 0.239 0.000 2.490 235 V HA -0.198 3.921 4.120 -0.001 0.000 0.250 235 V C 1.624 177.804 176.094 0.145 0.000 1.061 235 V CA 2.152 64.555 62.300 0.171 0.000 1.064 235 V CB -0.104 31.783 31.823 0.106 0.000 0.670 235 V HN 0.164 nan 8.190 nan 0.000 0.461 236 D N -0.620 119.873 120.400 0.155 0.000 2.117 236 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 236 D C 1.641 178.037 176.300 0.159 0.000 0.982 236 D CA 1.704 55.777 54.000 0.122 0.000 0.828 236 D CB -0.350 40.519 40.800 0.115 0.000 0.967 236 D HN 0.732 nan 8.370 nan 0.000 0.464 237 W N 1.755 123.113 121.300 0.096 0.000 2.355 237 W HA -0.109 4.550 4.660 -0.001 0.000 0.309 237 W C 2.096 178.631 176.519 0.027 0.000 1.206 237 W CA 1.182 58.590 57.345 0.106 0.000 1.284 237 W CB -0.447 29.189 29.460 0.293 0.000 1.145 237 W HN -0.143 nan 8.180 nan 0.000 0.502 238 I N 0.241 120.899 120.570 0.146 0.000 2.208 238 I HA -0.316 3.854 4.170 -0.001 0.000 0.245 238 I C 2.397 178.316 176.117 -0.330 0.000 1.097 238 I CA 1.351 62.554 61.300 -0.162 0.000 1.363 238 I CB -0.933 37.094 38.000 0.044 0.000 1.051 238 I HN 0.086 nan 8.210 nan 0.000 0.413 239 L N 1.037 122.154 121.223 -0.177 0.000 2.017 239 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 239 L C 2.486 179.210 176.870 -0.243 0.000 1.073 239 L CA 1.983 56.711 54.840 -0.186 0.000 0.745 239 L CB -0.808 41.200 42.059 -0.085 0.000 0.894 239 L HN 0.285 nan 8.230 nan 0.000 0.432 240 E N -0.749 119.311 120.200 -0.233 0.000 2.058 240 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 240 E C 1.802 178.191 176.600 -0.352 0.000 0.997 240 E CA 1.233 57.489 56.400 -0.240 0.000 0.801 240 E CB 0.043 29.627 29.700 -0.193 0.000 0.746 240 E HN 0.338 nan 8.360 nan 0.000 0.450 241 K N -0.142 119.905 120.400 -0.588 0.000 2.288 241 K HA -0.044 4.276 4.320 -0.001 0.000 0.201 241 K C 2.179 178.411 176.600 -0.613 0.000 1.048 241 K CA 1.531 57.431 56.287 -0.645 0.000 0.956 241 K CB -0.139 31.717 32.500 -1.073 0.000 0.746 241 K HN 0.383 nan 8.250 nan 0.000 0.461 242 T N -2.522 111.591 114.554 -0.735 0.000 3.037 242 T HA 0.031 4.381 4.350 -0.001 0.000 0.252 242 T C 1.025 175.513 174.700 -0.353 0.000 1.073 242 T CA -0.163 61.363 62.100 -0.956 0.000 1.091 242 T CB 0.158 68.232 68.868 -1.323 0.000 0.935 242 T HN 0.028 nan 8.240 nan 0.000 0.488 243 Q N 1.928 121.577 119.800 -0.252 0.000 2.348 243 Q HA 0.540 4.880 4.340 -0.001 0.000 0.251 243 Q C 0.420 176.389 176.000 -0.052 0.000 1.113 243 Q CA -0.623 55.112 55.803 -0.113 0.000 0.902 243 Q CB 0.303 28.977 28.738 -0.106 0.000 1.333 243 Q HN 0.594 nan 8.270 nan 0.000 0.457 244 A N 0.000 122.828 122.820 0.014 0.000 2.254 244 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 244 A CA 0.000 52.058 52.037 0.035 0.000 0.836 244 A CB 0.000 19.035 19.000 0.058 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486