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 1uul_1_I DATA FIRST_RESID 4 DATA SEQUENCE GEAEDLHPAP DFNETALMPN GTFKKVALTS YKGKWLVLFF YPMDFTFVCP DATA SEQUENCE TEICQFSDRV KEFSDIGCEV LACSMDSEYS HLAWTSIERK RGGLGQMNIP DATA SEQUENCE ILADKTKCIM KSYGVLKEED GVAYRGLFII DPKQNLRQIT VNDLPVGRDV DATA SEQUENCE DEALRLVKAF QFVEKHGEVC PANWKPGDKT MKPDPEKSKE YFGA 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.869 174.900 -0.051 0.000 0.946 4 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 5 E N -0.201 119.951 120.200 -0.080 0.000 2.442 5 E HA 0.113 4.463 4.350 0.000 0.000 0.210 5 E C 1.018 177.541 176.600 -0.129 0.000 1.239 5 E CA 0.733 57.077 56.400 -0.093 0.000 0.976 5 E CB -0.213 29.421 29.700 -0.110 0.000 0.947 5 E HN 0.680 nan 8.360 nan 0.000 0.590 6 A N 1.970 124.711 122.820 -0.131 0.000 2.253 6 A HA 0.245 4.565 4.320 0.000 0.000 0.316 6 A C -0.277 177.321 177.584 0.023 0.000 1.327 6 A CA -0.632 51.324 52.037 -0.136 0.000 0.917 6 A CB 0.495 19.331 19.000 -0.273 0.000 1.162 6 A HN 0.118 nan 8.150 nan 0.000 0.535 7 E N 1.910 122.148 120.200 0.064 0.000 2.212 7 E HA 0.268 4.618 4.350 0.000 0.000 0.268 7 E C -1.242 175.371 176.600 0.021 0.000 0.902 7 E CA -1.020 55.428 56.400 0.080 0.000 0.779 7 E CB 1.663 31.478 29.700 0.192 0.000 1.172 7 E HN 0.595 nan 8.360 nan 0.000 0.409 8 D N 2.045 122.436 120.400 -0.015 0.000 2.414 8 D HA 0.030 4.670 4.640 0.000 0.000 0.242 8 D C 0.695 176.901 176.300 -0.158 0.000 1.129 8 D CA 0.156 54.141 54.000 -0.026 0.000 0.885 8 D CB 0.619 41.421 40.800 0.003 0.000 1.198 8 D HN 0.299 nan 8.370 nan 0.000 0.437 9 L N 1.704 122.872 121.223 -0.092 0.000 4.291 9 L HA -0.252 4.088 4.340 0.000 0.000 0.413 9 L C -0.427 176.381 176.870 -0.104 0.000 1.162 9 L CA 1.280 56.055 54.840 -0.108 0.000 0.961 9 L CB -2.423 39.563 42.059 -0.123 0.000 2.095 9 L HN 0.604 nan 8.230 nan 0.000 0.838 10 H N -0.375 118.693 119.070 -0.004 0.000 2.731 10 H HA 0.587 5.143 4.556 0.000 0.000 0.368 10 H C -1.997 173.311 175.328 -0.033 0.000 1.168 10 H CA -2.405 53.631 56.048 -0.020 0.000 1.181 10 H CB 1.434 31.182 29.762 -0.023 0.000 1.743 10 H HN -0.176 nan 8.280 nan 0.000 0.547 11 P HA 0.028 nan 4.420 nan 0.000 0.262 11 P C -0.360 176.940 177.300 0.000 0.000 1.182 11 P CA -0.025 63.083 63.100 0.013 0.000 0.761 11 P CB 0.186 31.874 31.700 -0.020 0.000 0.795 12 A N 6.437 129.257 122.820 -0.000 0.000 2.483 12 A HA 0.309 4.629 4.320 0.000 0.000 0.238 12 A C -1.950 175.601 177.584 -0.055 0.000 1.070 12 A CA -1.043 50.988 52.037 -0.009 0.000 0.770 12 A CB -1.354 17.706 19.000 0.101 0.000 1.008 12 A HN 0.404 nan 8.150 nan 0.000 0.497 13 P HA 0.124 nan 4.420 nan 0.000 0.267 13 P C -0.692 176.639 177.300 0.052 0.000 1.209 13 P CA 0.080 63.083 63.100 -0.160 0.000 0.763 13 P CB 0.437 31.887 31.700 -0.416 0.000 0.816 14 D N 3.127 123.537 120.400 0.017 0.000 2.350 14 D HA 0.295 4.936 4.640 0.000 0.000 0.249 14 D C -0.763 175.593 176.300 0.094 0.000 1.119 14 D CA -0.003 53.986 54.000 -0.018 0.000 0.886 14 D CB 0.071 40.831 40.800 -0.067 0.000 1.195 14 D HN 0.198 nan 8.370 nan 0.000 0.437 15 F N 1.090 121.080 119.950 0.066 0.000 2.620 15 F HA 0.642 5.169 4.527 0.000 0.000 0.320 15 F C -0.832 174.993 175.800 0.042 0.000 1.069 15 F CA -1.348 56.688 58.000 0.060 0.000 0.953 15 F CB 1.358 40.405 39.000 0.078 0.000 1.322 15 F HN 0.214 nan 8.300 nan 0.000 0.479 16 N N 1.139 119.998 118.700 0.264 0.000 2.839 16 N HA 0.238 4.978 4.740 0.000 0.000 0.230 16 N C -1.816 173.788 175.510 0.156 0.000 1.388 16 N CA -0.068 53.077 53.050 0.158 0.000 0.747 16 N CB 0.628 39.144 38.487 0.048 0.000 1.411 16 N HN 0.685 nan 8.380 nan 0.000 0.556 17 E N -0.024 120.291 120.200 0.192 0.000 2.393 17 E HA 0.477 4.827 4.350 0.000 0.000 0.265 17 E C -0.478 176.158 176.600 0.059 0.000 0.941 17 E CA -0.562 55.893 56.400 0.091 0.000 0.801 17 E CB 1.335 31.068 29.700 0.054 0.000 1.313 17 E HN 0.327 nan 8.360 nan 0.000 0.435 18 T N 0.771 115.326 114.554 0.003 0.000 2.930 18 T HA 0.528 4.879 4.350 0.000 0.000 0.306 18 T C -0.313 174.366 174.700 -0.034 0.000 1.045 18 T CA -0.006 62.074 62.100 -0.034 0.000 1.134 18 T CB 0.449 69.247 68.868 -0.117 0.000 0.961 18 T HN 0.445 nan 8.240 nan 0.000 0.545 19 A N 2.545 125.367 122.820 0.002 0.000 2.539 19 A HA 0.706 5.026 4.320 0.000 0.000 0.296 19 A C -1.227 176.422 177.584 0.109 0.000 1.073 19 A CA -0.820 51.240 52.037 0.038 0.000 0.700 19 A CB 1.266 20.296 19.000 0.049 0.000 1.296 19 A HN 0.698 nan 8.150 nan 0.000 0.405 20 L N 2.935 124.247 121.223 0.148 0.000 2.283 20 L HA 0.496 4.837 4.340 0.000 0.000 0.287 20 L C -0.209 176.738 176.870 0.129 0.000 1.073 20 L CA -0.205 54.777 54.840 0.238 0.000 0.822 20 L CB 0.182 42.398 42.059 0.261 0.000 1.186 20 L HN 0.653 nan 8.230 nan 0.000 0.436 21 M N 6.593 126.265 119.600 0.119 0.000 2.247 21 M HA 0.312 4.792 4.480 0.000 0.000 0.326 21 M C -1.206 175.116 176.300 0.037 0.000 1.134 21 M CA -2.429 52.909 55.300 0.063 0.000 1.136 21 M CB -0.051 32.581 32.600 0.052 0.000 1.454 21 M HN 0.294 nan 8.290 nan 0.000 0.467 22 P HA -0.204 nan 4.420 nan 0.000 0.218 22 P C 0.807 178.110 177.300 0.006 0.000 1.154 22 P CA 1.649 64.757 63.100 0.013 0.000 0.872 22 P CB -0.153 31.557 31.700 0.017 0.000 0.790 23 N N -1.451 117.251 118.700 0.003 0.000 2.550 23 N HA -0.030 4.711 4.740 0.000 0.000 0.186 23 N C 1.323 176.817 175.510 -0.026 0.000 1.110 23 N CA 1.427 54.471 53.050 -0.010 0.000 0.912 23 N CB -1.041 37.440 38.487 -0.012 0.000 0.968 23 N HN 0.286 nan 8.380 nan 0.000 0.448 24 G N -0.644 108.140 108.800 -0.026 0.000 2.176 24 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 24 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 24 G C 0.174 174.974 174.900 -0.168 0.000 0.986 24 G CA 0.405 45.469 45.100 -0.061 0.000 0.643 24 G HN 0.723 nan 8.290 nan 0.000 0.522 25 T N -1.280 113.197 114.554 -0.128 0.000 2.849 25 T HA 0.744 5.095 4.350 0.000 0.000 0.276 25 T C -0.326 174.348 174.700 -0.045 0.000 0.971 25 T CA -0.691 61.289 62.100 -0.201 0.000 0.949 25 T CB 1.645 70.462 68.868 -0.085 0.000 1.093 25 T HN 0.273 nan 8.240 nan 0.000 0.545 26 F N 0.925 120.855 119.950 -0.034 0.000 2.402 26 F HA 0.692 5.219 4.527 0.000 0.000 0.355 26 F C 0.389 176.176 175.800 -0.022 0.000 1.123 26 F CA -1.462 56.510 58.000 -0.046 0.000 1.021 26 F CB 1.367 40.316 39.000 -0.084 0.000 1.160 26 F HN 0.642 nan 8.300 nan 0.000 0.451 27 K N 2.734 123.242 120.400 0.180 0.000 2.502 27 K HA 0.411 4.731 4.320 0.000 0.000 0.257 27 K C -0.907 175.738 176.600 0.074 0.000 0.938 27 K CA -0.890 55.457 56.287 0.100 0.000 0.819 27 K CB 1.817 34.358 32.500 0.069 0.000 1.333 27 K HN 0.318 nan 8.250 nan 0.000 0.434 28 K N 2.025 122.458 120.400 0.056 0.000 2.368 28 K HA 0.226 4.546 4.320 0.000 0.000 0.282 28 K C -0.597 176.042 176.600 0.065 0.000 1.035 28 K CA -0.378 55.942 56.287 0.055 0.000 0.973 28 K CB 1.377 33.902 32.500 0.041 0.000 0.957 28 K HN 0.309 nan 8.250 nan 0.000 0.474 29 V N 1.769 121.748 119.914 0.109 0.000 2.495 29 V HA 0.535 4.655 4.120 0.000 0.000 0.298 29 V C -0.380 175.827 176.094 0.188 0.000 1.031 29 V CA -0.950 61.436 62.300 0.143 0.000 0.871 29 V CB 1.735 33.690 31.823 0.220 0.000 0.988 29 V HN 0.866 nan 8.190 nan 0.000 0.432 30 A N 3.275 126.133 122.820 0.063 0.000 2.355 30 A HA 0.681 5.001 4.320 0.000 0.000 0.317 30 A C 0.396 177.837 177.584 -0.240 0.000 1.094 30 A CA -0.519 51.460 52.037 -0.096 0.000 0.764 30 A CB 1.394 20.341 19.000 -0.089 0.000 1.230 30 A HN 0.883 nan 8.150 nan 0.000 0.448 31 L N 3.107 123.864 121.223 -0.776 0.000 2.051 31 L HA -0.194 4.146 4.340 0.000 0.000 0.214 31 L C 2.501 179.281 176.870 -0.150 0.000 1.076 31 L CA 3.381 57.825 54.840 -0.660 0.000 0.758 31 L CB -0.800 40.665 42.059 -0.990 0.000 0.890 31 L HN 0.885 nan 8.230 nan 0.000 0.433 32 T N -4.482 109.971 114.554 -0.168 0.000 2.897 32 T HA -0.150 4.200 4.350 0.000 0.000 0.271 32 T C 1.921 176.571 174.700 -0.083 0.000 1.084 32 T CA 1.304 63.347 62.100 -0.096 0.000 1.123 32 T CB -0.827 67.984 68.868 -0.094 0.000 0.865 32 T HN 0.371 nan 8.240 nan 0.000 0.496 33 S N 0.840 116.460 115.700 -0.134 0.000 2.440 33 S HA -0.025 4.445 4.470 0.000 0.000 0.238 33 S C 0.922 175.332 174.600 -0.317 0.000 1.010 33 S CA 0.774 58.818 58.200 -0.260 0.000 0.972 33 S CB -0.470 62.461 63.200 -0.448 0.000 0.774 33 S HN 0.764 nan 8.310 nan 0.000 0.501 34 Y N 0.913 121.176 120.300 -0.063 0.000 2.458 34 Y HA 0.312 4.862 4.550 0.000 0.000 0.256 34 Y C 0.778 176.648 175.900 -0.050 0.000 1.159 34 Y CA -0.502 57.578 58.100 -0.033 0.000 1.261 34 Y CB -0.007 38.444 38.460 -0.015 0.000 1.119 34 Y HN 0.003 nan 8.280 nan 0.000 0.524 35 K N 0.801 121.226 120.400 0.042 0.000 2.491 35 K HA 0.168 4.488 4.320 0.000 0.000 0.279 35 K C 1.173 177.769 176.600 -0.008 0.000 1.026 35 K CA 1.380 57.662 56.287 -0.007 0.000 1.070 35 K CB -0.121 32.358 32.500 -0.035 0.000 0.887 35 K HN 0.550 nan 8.250 nan 0.000 0.481 36 G N 3.090 111.874 108.800 -0.027 0.000 2.254 36 G HA2 -0.178 3.783 3.960 0.000 0.000 0.225 36 G HA3 -0.178 3.783 3.960 0.000 0.000 0.225 36 G C -0.231 174.681 174.900 0.020 0.000 1.003 36 G CA -0.149 44.944 45.100 -0.012 0.000 0.622 36 G HN 0.536 nan 8.290 nan 0.000 0.507 37 K N -0.612 119.819 120.400 0.052 0.000 2.211 37 K HA 0.623 4.943 4.320 0.000 0.000 0.237 37 K C -0.668 175.978 176.600 0.078 0.000 1.002 37 K CA -0.931 55.441 56.287 0.142 0.000 0.885 37 K CB 0.924 33.559 32.500 0.224 0.000 1.136 37 K HN 0.139 nan 8.250 nan 0.000 0.448 38 W N 1.164 122.531 121.300 0.111 0.000 2.381 38 W HA 0.399 5.059 4.660 0.000 0.000 0.329 38 W C -0.145 176.421 176.519 0.080 0.000 1.157 38 W CA -0.391 57.009 57.345 0.092 0.000 1.240 38 W CB 0.552 30.081 29.460 0.114 0.000 1.199 38 W HN 0.217 nan 8.180 nan 0.000 0.579 39 L N 3.386 124.741 121.223 0.219 0.000 2.386 39 L HA 0.718 5.058 4.340 0.000 0.000 0.271 39 L C -1.448 175.454 176.870 0.054 0.000 0.993 39 L CA -0.983 53.880 54.840 0.039 0.000 0.819 39 L CB 1.959 43.907 42.059 -0.185 0.000 1.294 39 L HN 0.141 nan 8.230 nan 0.000 0.414 40 V N 5.846 125.740 119.914 -0.032 0.000 2.313 40 V HA 0.395 4.515 4.120 0.000 0.000 0.278 40 V C -0.479 175.531 176.094 -0.140 0.000 1.017 40 V CA -0.498 61.773 62.300 -0.048 0.000 0.823 40 V CB 1.219 32.953 31.823 -0.148 0.000 1.010 40 V HN 0.648 nan 8.190 nan 0.000 0.443 41 L N 7.972 129.139 121.223 -0.094 0.000 2.276 41 L HA 0.688 5.028 4.340 0.000 0.000 0.286 41 L C -0.656 176.114 176.870 -0.167 0.000 1.061 41 L CA -0.168 54.512 54.840 -0.266 0.000 0.807 41 L CB 0.745 42.605 42.059 -0.331 0.000 1.177 41 L HN 0.558 nan 8.230 nan 0.000 0.429 42 F N 3.621 123.267 119.950 -0.508 0.000 2.556 42 F HA 0.737 5.264 4.527 0.000 0.000 0.314 42 F C -1.527 174.051 175.800 -0.371 0.000 1.106 42 F CA -1.298 56.501 58.000 -0.335 0.000 0.911 42 F CB 0.839 39.632 39.000 -0.345 0.000 1.190 42 F HN 0.249 nan 8.300 nan 0.000 0.448 43 F N 3.251 123.239 119.950 0.062 0.000 2.470 43 F HA 0.678 5.205 4.527 0.000 0.000 0.329 43 F C -0.466 175.446 175.800 0.187 0.000 1.072 43 F CA -0.974 57.012 58.000 -0.024 0.000 0.989 43 F CB 1.696 40.694 39.000 -0.003 0.000 1.193 43 F HN 0.651 nan 8.300 nan 0.000 0.481 44 Y N -0.049 120.369 120.300 0.196 0.000 2.588 44 Y HA 0.576 5.126 4.550 0.000 0.000 0.343 44 Y C -2.746 173.230 175.900 0.128 0.000 1.065 44 Y CA -2.763 55.452 58.100 0.193 0.000 1.038 44 Y CB 0.977 39.558 38.460 0.201 0.000 1.297 44 Y HN 0.204 nan 8.280 nan 0.000 0.467 45 P HA 0.026 nan 4.420 nan 0.000 0.213 45 P C -0.523 176.736 177.300 -0.067 0.000 1.170 45 P CA 1.619 64.724 63.100 0.007 0.000 0.889 45 P CB 0.469 32.214 31.700 0.074 0.000 0.782 46 M N -1.289 118.342 119.600 0.052 0.000 2.365 46 M HA 0.245 4.725 4.480 0.000 0.000 0.287 46 M C -1.167 175.077 176.300 -0.094 0.000 1.154 46 M CA -0.818 54.458 55.300 -0.040 0.000 0.941 46 M CB 2.608 35.169 32.600 -0.065 0.000 1.704 46 M HN -0.304 nan 8.290 nan 0.000 0.479 47 D N 1.465 121.682 120.400 -0.304 0.000 2.378 47 D HA 0.236 4.876 4.640 0.000 0.000 0.238 47 D C 0.152 175.733 176.300 -1.197 0.000 1.180 47 D CA 0.773 54.047 54.000 -1.209 0.000 0.895 47 D CB 0.312 40.404 40.800 -1.180 0.000 1.192 47 D HN 0.589 nan 8.370 nan 0.000 0.438 48 F N -2.263 116.518 119.950 -1.947 0.000 2.988 48 F HA -0.284 4.243 4.527 0.000 0.000 0.287 48 F C 1.372 176.857 175.800 -0.525 0.000 0.781 48 F CA 0.860 58.340 58.000 -0.867 0.000 1.221 48 F CB -2.555 36.105 39.000 -0.566 0.000 1.392 48 F HN 0.362 nan 8.300 nan 0.000 0.425 49 T N -3.552 110.753 114.554 -0.416 0.000 2.909 49 T HA 0.734 5.084 4.350 0.000 0.000 0.251 49 T C 0.865 175.126 174.700 -0.731 0.000 1.119 49 T CA 0.489 62.025 62.100 -0.939 0.000 1.009 49 T CB 0.549 69.029 68.868 -0.647 0.000 2.376 49 T HN -0.095 nan 8.240 nan 0.000 0.526 50 F N -0.954 119.116 119.950 0.201 0.000 2.423 50 F HA 0.415 4.942 4.527 0.000 0.000 0.269 50 F C 2.522 178.410 175.800 0.146 0.000 0.880 50 F CA -0.388 57.712 58.000 0.166 0.000 1.134 50 F CB -0.749 38.325 39.000 0.124 0.000 1.143 50 F HN 0.200 nan 8.300 nan 0.000 0.802 51 V N -0.022 120.086 119.914 0.323 0.000 2.427 51 V HA -0.252 3.868 4.120 0.000 0.000 0.248 51 V C 2.278 178.479 176.094 0.179 0.000 1.051 51 V CA 1.754 64.183 62.300 0.216 0.000 1.048 51 V CB -0.842 31.102 31.823 0.202 0.000 0.666 51 V HN 0.563 nan 8.190 nan 0.000 0.456 52 C N 0.066 119.488 119.300 0.204 0.000 2.398 52 C HA -0.115 4.345 4.460 0.000 0.000 0.276 52 C C 0.609 175.639 174.990 0.066 0.000 1.222 52 C CA 1.503 60.627 59.018 0.175 0.000 1.746 52 C CB -2.178 25.718 27.740 0.261 0.000 2.039 52 C HN 0.490 nan 8.230 nan 0.000 0.470 53 P HA -0.101 nan 4.420 nan 0.000 0.216 53 P C 1.797 179.038 177.300 -0.099 0.000 1.153 53 P CA 2.807 65.825 63.100 -0.136 0.000 0.848 53 P CB -0.466 31.181 31.700 -0.089 0.000 0.787 54 T N -2.421 112.126 114.554 -0.012 0.000 2.788 54 T HA -0.176 4.174 4.350 0.000 0.000 0.268 54 T C 1.730 176.406 174.700 -0.040 0.000 1.044 54 T CA 1.319 63.406 62.100 -0.021 0.000 1.139 54 T CB -0.894 67.983 68.868 0.015 0.000 0.867 54 T HN 0.168 nan 8.240 nan 0.000 0.454 55 E N 0.656 120.854 120.200 -0.004 0.000 2.028 55 E HA 0.045 4.395 4.350 0.000 0.000 0.190 55 E C 2.301 178.917 176.600 0.026 0.000 0.984 55 E CA 1.231 57.630 56.400 -0.003 0.000 0.800 55 E CB -0.214 29.542 29.700 0.093 0.000 0.758 55 E HN 0.553 nan 8.360 nan 0.000 0.448 56 I N 0.830 121.429 120.570 0.049 0.000 2.226 56 I HA -0.317 3.853 4.170 0.000 0.000 0.245 56 I C 2.503 178.634 176.117 0.024 0.000 1.100 56 I CA 0.661 62.026 61.300 0.110 0.000 1.374 56 I CB -0.321 37.594 38.000 -0.142 0.000 1.057 56 I HN 0.257 nan 8.210 nan 0.000 0.413 57 C N 0.068 119.317 119.300 -0.086 0.000 2.432 57 C HA -0.144 4.316 4.460 0.000 0.000 0.277 57 C C 2.882 177.837 174.990 -0.058 0.000 1.249 57 C CA 0.580 59.543 59.018 -0.092 0.000 1.725 57 C CB -0.953 26.711 27.740 -0.127 0.000 2.028 57 C HN 0.512 nan 8.230 nan 0.000 0.477 58 Q N -0.177 119.568 119.800 -0.092 0.000 2.077 58 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 58 Q C 2.006 177.922 176.000 -0.140 0.000 0.989 58 Q CA 1.849 57.564 55.803 -0.146 0.000 0.853 58 Q CB -0.553 28.040 28.738 -0.242 0.000 0.907 58 Q HN 0.706 nan 8.270 nan 0.000 0.418 59 F N 0.224 120.095 119.950 -0.132 0.000 2.171 59 F HA -0.189 4.338 4.527 0.000 0.000 0.300 59 F C 2.848 178.619 175.800 -0.048 0.000 1.090 59 F CA 1.379 59.291 58.000 -0.148 0.000 1.293 59 F CB -0.542 38.266 39.000 -0.320 0.000 1.013 59 F HN 0.030 nan 8.300 nan 0.000 0.486 60 S N -0.393 115.392 115.700 0.141 0.000 2.371 60 S HA -0.161 4.309 4.470 0.000 0.000 0.224 60 S C 1.879 176.514 174.600 0.059 0.000 1.029 60 S CA 1.497 59.747 58.200 0.083 0.000 0.978 60 S CB -0.364 62.850 63.200 0.023 0.000 0.833 60 S HN 0.274 nan 8.310 nan 0.000 0.466 61 D N 1.023 121.439 120.400 0.026 0.000 2.144 61 D HA -0.050 4.590 4.640 0.000 0.000 0.199 61 D C 1.686 178.015 176.300 0.048 0.000 0.984 61 D CA 1.002 55.012 54.000 0.017 0.000 0.834 61 D CB -0.230 40.562 40.800 -0.012 0.000 0.955 61 D HN 0.418 nan 8.370 nan 0.000 0.465 62 R N 0.438 120.986 120.500 0.079 0.000 2.391 62 R HA 0.103 4.443 4.340 0.000 0.000 0.249 62 R C 1.924 178.386 176.300 0.269 0.000 0.957 62 R CA -0.206 55.975 56.100 0.135 0.000 1.093 62 R CB 0.324 30.695 30.300 0.119 0.000 1.156 62 R HN 0.023 nan 8.270 nan 0.000 0.526 63 V N 0.909 120.957 119.914 0.223 0.000 2.233 63 V HA -0.401 3.719 4.120 0.000 0.000 0.252 63 V C 2.068 178.328 176.094 0.276 0.000 1.063 63 V CA 1.968 64.419 62.300 0.251 0.000 1.032 63 V CB -0.517 31.396 31.823 0.150 0.000 0.645 63 V HN 0.259 nan 8.190 nan 0.000 0.446 64 K N -0.080 120.421 120.400 0.169 0.000 2.113 64 K HA -0.237 4.083 4.320 0.000 0.000 0.208 64 K C 2.179 178.846 176.600 0.112 0.000 1.047 64 K CA 1.985 58.347 56.287 0.125 0.000 0.928 64 K CB -0.324 32.221 32.500 0.075 0.000 0.716 64 K HN 0.638 nan 8.250 nan 0.000 0.446 65 E N -0.818 119.434 120.200 0.087 0.000 2.160 65 E HA -0.197 4.153 4.350 0.000 0.000 0.195 65 E C 1.692 178.229 176.600 -0.104 0.000 0.991 65 E CA 1.283 57.652 56.400 -0.052 0.000 0.810 65 E CB -0.101 29.500 29.700 -0.165 0.000 0.742 65 E HN 0.299 nan 8.360 nan 0.000 0.466 66 F N -0.189 119.804 119.950 0.072 0.000 2.219 66 F HA -0.081 4.446 4.527 0.000 0.000 0.294 66 F C 2.782 178.640 175.800 0.096 0.000 1.086 66 F CA 0.895 58.951 58.000 0.093 0.000 1.330 66 F CB -0.278 38.800 39.000 0.130 0.000 1.047 66 F HN -0.054 nan 8.300 nan 0.000 0.495 67 S N -0.090 115.783 115.700 0.288 0.000 2.402 67 S HA -0.176 4.294 4.470 0.000 0.000 0.229 67 S C 1.733 176.416 174.600 0.138 0.000 1.021 67 S CA 1.616 59.936 58.200 0.200 0.000 0.974 67 S CB -0.454 62.848 63.200 0.169 0.000 0.800 67 S HN 0.244 nan 8.310 nan 0.000 0.484 68 D N 1.596 122.058 120.400 0.103 0.000 2.263 68 D HA -0.051 4.589 4.640 0.000 0.000 0.208 68 D C 1.469 177.811 176.300 0.070 0.000 0.971 68 D CA 1.291 55.333 54.000 0.070 0.000 0.867 68 D CB -0.282 40.542 40.800 0.040 0.000 0.929 68 D HN 0.805 nan 8.370 nan 0.000 0.492 69 I N -4.283 116.334 120.570 0.079 0.000 3.877 69 I HA 0.439 4.609 4.170 0.000 0.000 0.332 69 I C 0.830 177.018 176.117 0.119 0.000 1.525 69 I CA -0.119 61.224 61.300 0.071 0.000 1.146 69 I CB 0.322 38.336 38.000 0.022 0.000 1.137 69 I HN -0.067 nan 8.210 nan 0.000 0.424 70 G N 1.233 110.129 108.800 0.161 0.000 2.149 70 G HA2 -0.279 3.681 3.960 0.000 0.000 0.235 70 G HA3 -0.279 3.681 3.960 0.000 0.000 0.235 70 G C -0.087 174.996 174.900 0.305 0.000 1.018 70 G CA 0.031 45.262 45.100 0.219 0.000 0.728 70 G HN 0.640 nan 8.290 nan 0.000 0.508 71 C N 0.553 120.030 119.300 0.296 0.000 2.441 71 C HA 0.796 5.256 4.460 0.000 0.000 0.318 71 C C 0.061 175.233 174.990 0.303 0.000 1.222 71 C CA -0.878 58.355 59.018 0.359 0.000 1.474 71 C CB 1.438 29.417 27.740 0.398 0.000 2.125 71 C HN 0.429 nan 8.230 nan 0.000 0.479 72 E N 2.016 122.368 120.200 0.252 0.000 2.232 72 E HA 0.584 4.934 4.350 0.000 0.000 0.265 72 E C -0.707 175.916 176.600 0.039 0.000 1.001 72 E CA -0.246 56.270 56.400 0.194 0.000 0.870 72 E CB 2.073 31.968 29.700 0.324 0.000 1.175 72 E HN 0.785 nan 8.360 nan 0.000 0.407 73 V N 0.598 120.499 119.914 -0.022 0.000 2.876 73 V HA 0.703 4.823 4.120 0.000 0.000 0.312 73 V C -1.654 174.359 176.094 -0.134 0.000 1.085 73 V CA -0.826 61.375 62.300 -0.165 0.000 0.945 73 V CB 1.932 33.565 31.823 -0.316 0.000 1.017 73 V HN 0.406 nan 8.190 nan 0.000 0.428 74 L N 5.119 126.201 121.223 -0.235 0.000 2.470 74 L HA 0.971 5.311 4.340 0.000 0.000 0.268 74 L C -0.025 176.480 176.870 -0.607 0.000 0.964 74 L CA 0.030 54.685 54.840 -0.308 0.000 0.839 74 L CB 1.395 43.267 42.059 -0.312 0.000 1.276 74 L HN 1.256 nan 8.230 nan 0.000 0.403 75 A N 3.546 125.948 122.820 -0.697 0.000 2.264 75 A HA 0.860 5.180 4.320 0.000 0.000 0.304 75 A C -0.594 176.540 177.584 -0.750 0.000 1.100 75 A CA -0.096 51.278 52.037 -1.106 0.000 0.839 75 A CB 1.105 19.630 19.000 -0.791 0.000 1.121 75 A HN 1.204 nan 8.150 nan 0.000 0.496 76 C N 0.592 119.465 119.300 -0.712 0.000 3.181 76 C HA 0.801 5.261 4.460 0.000 0.000 0.362 76 C C -0.477 174.242 174.990 -0.452 0.000 1.125 76 C CA 0.432 59.119 59.018 -0.552 0.000 1.265 76 C CB 0.581 27.842 27.740 -0.799 0.000 1.632 76 C HN 1.976 nan 8.230 nan 0.000 0.525 77 S N 5.989 121.488 115.700 -0.334 0.000 2.615 77 S HA 0.394 4.864 4.470 0.000 0.000 0.269 77 S C 0.541 175.031 174.600 -0.183 0.000 1.161 77 S CA -0.110 57.840 58.200 -0.418 0.000 0.817 77 S CB 1.299 63.849 63.200 -1.083 0.000 1.131 77 S HN 1.296 nan 8.310 nan 0.000 0.467 78 M N 1.417 120.904 119.600 -0.190 0.000 2.279 78 M HA -0.008 4.473 4.480 0.000 0.000 0.264 78 M C -0.233 175.980 176.300 -0.144 0.000 1.062 78 M CA 1.543 56.761 55.300 -0.137 0.000 1.099 78 M CB -0.945 31.575 32.600 -0.133 0.000 1.394 78 M HN 0.684 nan 8.290 nan 0.000 0.426 79 D N 1.889 122.186 120.400 -0.173 0.000 2.361 79 D HA 0.057 4.697 4.640 0.000 0.000 0.239 79 D C 0.379 176.452 176.300 -0.378 0.000 1.200 79 D CA 0.352 54.208 54.000 -0.240 0.000 0.915 79 D CB 0.778 41.432 40.800 -0.242 0.000 1.170 79 D HN 0.358 nan 8.370 nan 0.000 0.444 80 S N -0.145 115.377 115.700 -0.297 0.000 2.624 80 S HA 0.039 4.509 4.470 0.000 0.000 0.263 80 S C 1.176 175.478 174.600 -0.497 0.000 1.287 80 S CA -0.504 57.526 58.200 -0.283 0.000 0.990 80 S CB 0.970 64.132 63.200 -0.064 0.000 0.950 80 S HN 0.458 nan 8.310 nan 0.000 0.561 81 E N 0.551 120.468 120.200 -0.471 0.000 2.070 81 E HA -0.240 4.110 4.350 0.000 0.000 0.197 81 E C 1.505 177.885 176.600 -0.366 0.000 1.004 81 E CA 1.731 57.780 56.400 -0.585 0.000 0.805 81 E CB -0.759 28.220 29.700 -1.201 0.000 0.744 81 E HN 0.819 nan 8.360 nan 0.000 0.451 82 Y N 1.381 121.611 120.300 -0.117 0.000 2.181 82 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 82 Y C 2.952 178.935 175.900 0.138 0.000 1.146 82 Y CA 1.305 59.481 58.100 0.127 0.000 1.164 82 Y CB -0.475 38.040 38.460 0.091 0.000 0.982 82 Y HN 0.038 nan 8.280 nan 0.000 0.515 83 S N -0.903 114.901 115.700 0.173 0.000 2.356 83 S HA -0.222 4.248 4.470 0.000 0.000 0.223 83 S C 1.882 176.593 174.600 0.185 0.000 1.032 83 S CA 1.435 59.754 58.200 0.198 0.000 1.005 83 S CB -0.348 62.882 63.200 0.049 0.000 0.867 83 S HN 0.473 nan 8.310 nan 0.000 0.449 84 H N 0.888 120.024 119.070 0.109 0.000 2.289 84 H HA -0.074 4.482 4.556 0.000 0.000 0.296 84 H C 2.120 177.571 175.328 0.206 0.000 1.091 84 H CA 1.632 57.767 56.048 0.144 0.000 1.274 84 H CB -1.148 28.680 29.762 0.110 0.000 1.364 84 H HN 0.318 nan 8.280 nan 0.000 0.490 85 L N 0.879 122.312 121.223 0.350 0.000 2.013 85 L HA -0.168 4.172 4.340 0.000 0.000 0.212 85 L C 2.512 179.555 176.870 0.289 0.000 1.073 85 L CA 2.077 57.092 54.840 0.293 0.000 0.753 85 L CB -1.204 41.039 42.059 0.307 0.000 0.890 85 L HN 0.253 nan 8.230 nan 0.000 0.432 86 A N -1.470 121.561 122.820 0.352 0.000 1.883 86 A HA -0.296 4.025 4.320 0.000 0.000 0.217 86 A C 2.168 180.037 177.584 0.473 0.000 1.186 86 A CA 1.931 54.206 52.037 0.398 0.000 0.624 86 A CB -1.524 17.771 19.000 0.492 0.000 0.822 86 A HN 0.714 nan 8.150 nan 0.000 0.444 87 W N 0.643 122.044 121.300 0.169 0.000 2.363 87 W HA -0.109 4.551 4.660 0.000 0.000 0.296 87 W C 2.515 179.052 176.519 0.029 0.000 1.212 87 W CA 1.769 59.102 57.345 -0.020 0.000 1.260 87 W CB -1.048 28.147 29.460 -0.441 0.000 1.131 87 W HN 0.307 nan 8.180 nan 0.000 0.530 88 T N -1.036 113.641 114.554 0.204 0.000 3.072 88 T HA -0.085 4.266 4.350 0.000 0.000 0.266 88 T C 1.831 176.565 174.700 0.055 0.000 1.127 88 T CA 1.692 63.814 62.100 0.037 0.000 1.107 88 T CB -0.153 68.745 68.868 0.050 0.000 0.910 88 T HN -0.011 nan 8.240 nan 0.000 0.513 89 S N 0.516 116.296 115.700 0.133 0.000 2.528 89 S HA 0.283 4.753 4.470 0.000 0.000 0.219 89 S C 0.602 175.268 174.600 0.111 0.000 0.985 89 S CA -0.257 58.011 58.200 0.113 0.000 0.914 89 S CB -0.140 63.142 63.200 0.136 0.000 0.776 89 S HN 0.734 nan 8.310 nan 0.000 0.526 90 I N 1.206 121.864 120.570 0.147 0.000 2.566 90 I HA 0.404 4.574 4.170 0.000 0.000 0.303 90 I C -0.002 176.152 176.117 0.061 0.000 0.983 90 I CA -0.853 60.526 61.300 0.132 0.000 1.235 90 I CB 0.954 39.085 38.000 0.218 0.000 1.386 90 I HN 0.059 nan 8.210 nan 0.000 0.494 91 E N 5.606 125.837 120.200 0.052 0.000 2.354 91 E HA 0.221 4.571 4.350 0.000 0.000 0.269 91 E C 0.355 176.957 176.600 0.004 0.000 1.036 91 E CA -0.568 55.842 56.400 0.016 0.000 0.876 91 E CB 1.091 30.805 29.700 0.022 0.000 1.009 91 E HN 0.717 nan 8.360 nan 0.000 0.416 92 R N 1.826 122.305 120.500 -0.034 0.000 2.134 92 R HA -0.246 4.094 4.340 0.000 0.000 0.248 92 R C 2.186 178.486 176.300 0.000 0.000 1.143 92 R CA 2.660 58.733 56.100 -0.046 0.000 0.957 92 R CB -0.339 29.927 30.300 -0.057 0.000 0.867 92 R HN 0.749 nan 8.270 nan 0.000 0.441 93 K N 0.862 121.269 120.400 0.012 0.000 2.519 93 K HA -0.128 4.192 4.320 0.000 0.000 0.196 93 K C 0.575 177.206 176.600 0.052 0.000 1.041 93 K CA 1.268 57.572 56.287 0.028 0.000 0.954 93 K CB 0.136 32.649 32.500 0.022 0.000 0.774 93 K HN 0.198 nan 8.250 nan 0.000 0.480 94 R N -0.371 120.169 120.500 0.066 0.000 2.577 94 R HA 0.214 4.554 4.340 0.000 0.000 0.344 94 R C 0.534 176.922 176.300 0.147 0.000 1.037 94 R CA 0.325 56.485 56.100 0.099 0.000 1.102 94 R CB 0.673 31.031 30.300 0.097 0.000 1.313 94 R HN 0.332 nan 8.270 nan 0.000 0.561 95 G N 0.378 109.257 108.800 0.132 0.000 2.159 95 G HA2 -0.240 3.721 3.960 0.000 0.000 0.227 95 G HA3 -0.240 3.721 3.960 0.000 0.000 0.227 95 G C 0.407 175.419 174.900 0.187 0.000 0.986 95 G CA -0.218 44.997 45.100 0.192 0.000 0.651 95 G HN 0.646 nan 8.290 nan 0.000 0.523 96 G N -1.182 107.655 108.800 0.062 0.000 2.563 96 G HA2 0.595 4.555 3.960 0.000 0.000 0.283 96 G HA3 0.595 4.555 3.960 0.000 0.000 0.283 96 G C 0.810 175.430 174.900 -0.466 0.000 1.309 96 G CA -0.076 44.949 45.100 -0.125 0.000 1.022 96 G HN 0.420 nan 8.290 nan 0.000 0.501 97 L N 0.009 120.845 121.223 -0.645 0.000 2.425 97 L HA 0.347 4.687 4.340 0.000 0.000 0.215 97 L C 1.828 178.523 176.870 -0.292 0.000 1.065 97 L CA 1.541 56.019 54.840 -0.602 0.000 0.842 97 L CB -0.871 40.743 42.059 -0.742 0.000 1.033 97 L HN 1.119 nan 8.230 nan 0.000 0.474 98 G N -0.322 108.366 108.800 -0.186 0.000 2.806 98 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 98 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 98 G C -0.170 174.677 174.900 -0.089 0.000 1.387 98 G CA -0.524 44.518 45.100 -0.097 0.000 0.884 98 G HN 0.161 nan 8.290 nan 0.000 0.560 99 Q N -0.417 119.352 119.800 -0.052 0.000 2.304 99 Q HA 0.178 4.518 4.340 0.000 0.000 0.301 99 Q C 0.554 176.522 176.000 -0.053 0.000 1.063 99 Q CA 0.591 56.370 55.803 -0.040 0.000 0.947 99 Q CB 0.307 29.031 28.738 -0.023 0.000 1.201 99 Q HN 0.475 nan 8.270 nan 0.000 0.389 100 M N 2.871 122.445 119.600 -0.044 0.000 2.436 100 M HA 0.228 4.708 4.480 0.000 0.000 0.331 100 M C 0.111 176.403 176.300 -0.013 0.000 1.135 100 M CA -0.252 55.022 55.300 -0.043 0.000 0.987 100 M CB 1.130 33.696 32.600 -0.057 0.000 1.687 100 M HN 0.492 nan 8.290 nan 0.000 0.445 101 N N 1.513 120.214 118.700 0.003 0.000 2.230 101 N HA 0.277 5.018 4.740 0.000 0.000 0.202 101 N C -0.570 174.960 175.510 0.034 0.000 1.119 101 N CA -0.043 53.021 53.050 0.023 0.000 0.851 101 N CB 0.372 38.881 38.487 0.036 0.000 0.990 101 N HN 0.536 nan 8.380 nan 0.000 0.497 102 I N -3.800 116.783 120.570 0.020 0.000 2.730 102 I HA 0.655 4.825 4.170 0.000 0.000 0.298 102 I C -2.990 173.122 176.117 -0.009 0.000 1.089 102 I CA -2.867 58.445 61.300 0.020 0.000 1.041 102 I CB 2.029 40.046 38.000 0.029 0.000 1.235 102 I HN -0.319 nan 8.210 nan 0.000 0.423 103 P HA 0.415 nan 4.420 nan 0.000 0.272 103 P C -0.932 176.311 177.300 -0.095 0.000 1.223 103 P CA -0.045 63.048 63.100 -0.013 0.000 0.784 103 P CB 0.589 32.311 31.700 0.036 0.000 0.923 104 I N 1.955 122.465 120.570 -0.100 0.000 2.468 104 I HA 0.255 4.425 4.170 0.000 0.000 0.284 104 I C 0.073 176.122 176.117 -0.112 0.000 1.038 104 I CA -0.808 60.368 61.300 -0.207 0.000 1.083 104 I CB 1.157 38.943 38.000 -0.357 0.000 1.223 104 I HN 0.128 nan 8.210 nan 0.000 0.443 105 L N 4.862 125.988 121.223 -0.163 0.000 2.473 105 L HA 0.402 4.742 4.340 0.000 0.000 0.268 105 L C 0.705 177.596 176.870 0.034 0.000 1.215 105 L CA -0.085 54.696 54.840 -0.098 0.000 0.823 105 L CB 0.678 42.593 42.059 -0.240 0.000 1.099 105 L HN 0.721 nan 8.230 nan 0.000 0.483 106 A N 1.644 124.465 122.820 0.002 0.000 2.536 106 A HA 0.290 4.610 4.320 0.000 0.000 0.329 106 A C -0.632 176.906 177.584 -0.077 0.000 1.321 106 A CA -0.612 51.401 52.037 -0.039 0.000 0.804 106 A CB 0.033 18.935 19.000 -0.163 0.000 1.126 106 A HN 0.671 nan 8.150 nan 0.000 0.480 107 D N 2.485 122.844 120.400 -0.070 0.000 2.564 107 D HA 0.123 4.763 4.640 0.000 0.000 0.226 107 D C 0.541 176.804 176.300 -0.062 0.000 1.149 107 D CA -0.316 53.650 54.000 -0.056 0.000 0.994 107 D CB 0.567 41.346 40.800 -0.035 0.000 1.029 107 D HN 0.467 nan 8.370 nan 0.000 0.517 108 K N 0.231 120.590 120.400 -0.069 0.000 2.152 108 K HA -0.131 4.189 4.320 0.000 0.000 0.206 108 K C 1.848 178.419 176.600 -0.048 0.000 1.048 108 K CA 1.766 58.013 56.287 -0.066 0.000 0.933 108 K CB -0.005 32.457 32.500 -0.064 0.000 0.721 108 K HN 0.511 nan 8.250 nan 0.000 0.447 109 T N -1.486 113.047 114.554 -0.036 0.000 3.023 109 T HA 0.009 4.359 4.350 0.000 0.000 0.266 109 T C 0.597 175.279 174.700 -0.031 0.000 1.093 109 T CA 0.442 62.526 62.100 -0.027 0.000 1.129 109 T CB -0.139 68.720 68.868 -0.014 0.000 0.899 109 T HN 0.197 nan 8.240 nan 0.000 0.491 110 K N -0.475 119.904 120.400 -0.035 0.000 3.391 110 K HA -0.227 4.093 4.320 0.000 0.000 0.307 110 K C 1.682 178.266 176.600 -0.026 0.000 1.304 110 K CA 0.564 56.827 56.287 -0.041 0.000 0.904 110 K CB -3.041 29.426 32.500 -0.055 0.000 1.293 110 K HN 0.749 nan 8.250 nan 0.000 0.470 111 C N -0.672 118.624 119.300 -0.005 0.000 2.440 111 C HA -0.026 4.434 4.460 0.000 0.000 0.278 111 C C 2.391 177.404 174.990 0.038 0.000 1.295 111 C CA 0.794 59.819 59.018 0.011 0.000 1.738 111 C CB -0.953 26.799 27.740 0.021 0.000 1.987 111 C HN 0.454 nan 8.230 nan 0.000 0.492 112 I N 2.426 123.035 120.570 0.066 0.000 2.142 112 I HA -0.244 3.926 4.170 0.000 0.000 0.240 112 I C 2.981 179.172 176.117 0.124 0.000 1.078 112 I CA 2.390 63.780 61.300 0.150 0.000 1.343 112 I CB -0.555 37.507 38.000 0.103 0.000 1.046 112 I HN 0.364 nan 8.210 nan 0.000 0.405 113 M N 0.643 120.217 119.600 -0.043 0.000 2.149 113 M HA -0.188 4.292 4.480 0.000 0.000 0.261 113 M C 2.152 178.359 176.300 -0.156 0.000 1.064 113 M CA 1.839 56.951 55.300 -0.313 0.000 1.102 113 M CB -0.881 31.513 32.600 -0.343 0.000 1.369 113 M HN 0.052 nan 8.290 nan 0.000 0.408 114 K N 0.827 121.182 120.400 -0.075 0.000 2.032 114 K HA -0.069 4.251 4.320 0.000 0.000 0.209 114 K C 2.341 178.907 176.600 -0.055 0.000 1.048 114 K CA 1.768 58.022 56.287 -0.055 0.000 0.927 114 K CB -0.271 32.206 32.500 -0.038 0.000 0.712 114 K HN 0.263 nan 8.250 nan 0.000 0.441 115 S N 0.063 115.738 115.700 -0.042 0.000 2.383 115 S HA -0.147 4.323 4.470 0.000 0.000 0.229 115 S C 1.457 175.880 174.600 -0.295 0.000 1.030 115 S CA 1.323 59.445 58.200 -0.129 0.000 1.002 115 S CB -0.203 62.942 63.200 -0.092 0.000 0.829 115 S HN 0.287 nan 8.310 nan 0.000 0.467 116 Y N 0.711 120.881 120.300 -0.216 0.000 2.490 116 Y HA 0.282 4.832 4.550 0.000 0.000 0.281 116 Y C 1.680 177.510 175.900 -0.116 0.000 1.174 116 Y CA -0.030 57.871 58.100 -0.333 0.000 1.295 116 Y CB -0.265 37.797 38.460 -0.663 0.000 1.062 116 Y HN 0.307 nan 8.280 nan 0.000 0.522 117 G N 0.897 109.691 108.800 -0.009 0.000 2.273 117 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 117 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 117 G C 0.421 175.376 174.900 0.092 0.000 1.047 117 G CA 0.669 45.793 45.100 0.040 0.000 0.869 117 G HN 0.673 nan 8.290 nan 0.000 0.502 118 V N -2.831 117.094 119.914 0.019 0.000 3.078 118 V HA 0.604 4.724 4.120 0.000 0.000 0.344 118 V C 0.789 176.869 176.094 -0.023 0.000 1.409 118 V CA -0.484 61.856 62.300 0.067 0.000 1.146 118 V CB 0.509 32.343 31.823 0.019 0.000 1.126 118 V HN 0.457 nan 8.190 nan 0.000 0.513 119 L N 3.195 124.380 121.223 -0.063 0.000 2.331 119 L HA 0.463 4.803 4.340 0.000 0.000 0.278 119 L C 0.441 177.234 176.870 -0.128 0.000 1.106 119 L CA -0.298 54.470 54.840 -0.120 0.000 0.824 119 L CB 1.297 43.301 42.059 -0.091 0.000 1.142 119 L HN 0.565 nan 8.230 nan 0.000 0.443 120 K N 3.935 124.156 120.400 -0.300 0.000 2.299 120 K HA 0.175 4.495 4.320 0.000 0.000 0.268 120 K C 0.703 177.217 176.600 -0.144 0.000 1.075 120 K CA -0.550 55.579 56.287 -0.263 0.000 0.936 120 K CB 1.011 33.181 32.500 -0.550 0.000 1.228 120 K HN 0.682 nan 8.250 nan 0.000 0.454 121 E N 3.261 123.420 120.200 -0.067 0.000 2.331 121 E HA -0.264 4.086 4.350 0.000 0.000 0.199 121 E C 0.699 177.273 176.600 -0.043 0.000 1.008 121 E CA 1.203 57.574 56.400 -0.049 0.000 0.843 121 E CB 0.066 29.751 29.700 -0.024 0.000 0.761 121 E HN 0.784 nan 8.360 nan 0.000 0.507 122 E N 1.066 121.243 120.200 -0.039 0.000 2.216 122 E HA -0.135 4.215 4.350 0.000 0.000 0.192 122 E C 0.872 177.448 176.600 -0.040 0.000 0.988 122 E CA 0.830 57.214 56.400 -0.027 0.000 0.834 122 E CB -0.000 29.695 29.700 -0.007 0.000 0.772 122 E HN 0.385 nan 8.360 nan 0.000 0.479 123 D N -0.139 120.220 120.400 -0.068 0.000 2.454 123 D HA 0.142 4.782 4.640 0.000 0.000 0.219 123 D C 1.050 177.303 176.300 -0.078 0.000 1.081 123 D CA 0.963 54.922 54.000 -0.069 0.000 0.867 123 D CB 1.097 41.849 40.800 -0.081 0.000 1.054 123 D HN 0.353 nan 8.370 nan 0.000 0.500 124 G N 1.421 110.164 108.800 -0.094 0.000 2.141 124 G HA2 -0.217 3.743 3.960 0.000 0.000 0.242 124 G HA3 -0.217 3.743 3.960 0.000 0.000 0.242 124 G C 0.403 175.235 174.900 -0.113 0.000 0.982 124 G CA 0.606 45.651 45.100 -0.090 0.000 0.662 124 G HN 0.460 nan 8.290 nan 0.000 0.527 125 V N -3.161 116.663 119.914 -0.150 0.000 3.155 125 V HA 1.008 5.128 4.120 0.000 0.000 0.313 125 V C 0.322 176.288 176.094 -0.213 0.000 1.162 125 V CA -0.553 61.651 62.300 -0.160 0.000 1.048 125 V CB 1.749 33.492 31.823 -0.134 0.000 1.092 125 V HN 1.790 nan 8.190 nan 0.000 0.447 126 A N 0.565 123.282 122.820 -0.171 0.000 2.306 126 A HA 0.757 5.077 4.320 0.000 0.000 0.314 126 A C -0.598 176.940 177.584 -0.077 0.000 1.164 126 A CA -0.589 51.355 52.037 -0.156 0.000 0.822 126 A CB 0.223 19.158 19.000 -0.108 0.000 1.130 126 A HN 0.874 nan 8.150 nan 0.000 0.496 127 Y N 0.414 120.724 120.300 0.016 0.000 2.296 127 Y HA 0.166 4.716 4.550 0.000 0.000 0.343 127 Y C 1.306 177.284 175.900 0.130 0.000 1.292 127 Y CA -0.053 58.086 58.100 0.066 0.000 1.490 127 Y CB 0.616 39.105 38.460 0.049 0.000 1.359 127 Y HN 0.585 nan 8.280 nan 0.000 0.599 128 R N 1.446 122.159 120.500 0.355 0.000 3.641 128 R HA 0.099 4.439 4.340 0.000 0.000 0.189 128 R C -0.009 176.446 176.300 0.258 0.000 1.706 128 R CA -0.247 56.037 56.100 0.306 0.000 1.311 128 R CB -0.797 29.654 30.300 0.252 0.000 1.330 128 R HN 0.648 nan 8.270 nan 0.000 0.727 129 G N 1.304 110.299 108.800 0.325 0.000 2.395 129 G HA2 0.437 4.397 3.960 0.000 0.000 0.283 129 G HA3 0.437 4.397 3.960 0.000 0.000 0.283 129 G C -0.970 174.072 174.900 0.238 0.000 1.178 129 G CA -0.500 44.739 45.100 0.232 0.000 0.837 129 G HN 0.364 nan 8.290 nan 0.000 0.518 130 L N 1.283 122.403 121.223 -0.171 0.000 2.436 130 L HA 0.790 5.130 4.340 0.000 0.000 0.268 130 L C -1.584 175.051 176.870 -0.391 0.000 0.974 130 L CA -0.871 53.931 54.840 -0.063 0.000 0.826 130 L CB 1.628 43.701 42.059 0.024 0.000 1.291 130 L HN 0.441 nan 8.230 nan 0.000 0.406 131 F N 4.777 124.801 119.950 0.123 0.000 2.565 131 F HA 0.552 5.079 4.527 0.000 0.000 0.313 131 F C -0.261 175.593 175.800 0.090 0.000 1.091 131 F CA -0.591 57.489 58.000 0.133 0.000 0.915 131 F CB 2.041 41.157 39.000 0.194 0.000 1.208 131 F HN 0.140 nan 8.300 nan 0.000 0.453 132 I N 5.021 125.747 120.570 0.259 0.000 2.359 132 I HA 0.312 4.482 4.170 0.000 0.000 0.284 132 I C -0.924 175.287 176.117 0.157 0.000 1.018 132 I CA -0.564 60.854 61.300 0.197 0.000 1.173 132 I CB 0.692 38.784 38.000 0.153 0.000 1.326 132 I HN 0.286 nan 8.210 nan 0.000 0.462 133 I N 5.150 125.802 120.570 0.137 0.000 2.428 133 I HA 0.258 4.429 4.170 0.000 0.000 0.296 133 I C 0.208 176.244 176.117 -0.134 0.000 0.985 133 I CA -0.676 60.635 61.300 0.018 0.000 1.260 133 I CB 1.045 39.055 38.000 0.016 0.000 1.389 133 I HN 0.512 nan 8.210 nan 0.000 0.484 134 D N 6.554 126.691 120.400 -0.437 0.000 2.437 134 D HA 0.360 5.000 4.640 0.000 0.000 0.259 134 D C -2.336 173.489 176.300 -0.791 0.000 1.118 134 D CA -2.056 51.242 54.000 -1.169 0.000 1.017 134 D CB 0.443 40.427 40.800 -1.359 0.000 1.120 134 D HN 0.123 nan 8.370 nan 0.000 0.541 135 P HA -0.120 nan 4.420 nan 0.000 0.220 135 P C 0.496 177.640 177.300 -0.260 0.000 1.144 135 P CA 1.493 64.329 63.100 -0.440 0.000 0.800 135 P CB 0.072 31.565 31.700 -0.345 0.000 0.772 136 K N -0.369 119.871 120.400 -0.266 0.000 2.417 136 K HA 0.087 4.407 4.320 0.000 0.000 0.196 136 K C 0.241 176.764 176.600 -0.128 0.000 1.023 136 K CA 0.094 56.289 56.287 -0.154 0.000 1.122 136 K CB 0.023 32.450 32.500 -0.122 0.000 0.850 136 K HN 0.112 nan 8.250 nan 0.000 0.521 137 Q N 0.146 119.854 119.800 -0.153 0.000 2.502 137 Q HA -0.157 4.183 4.340 0.000 0.000 0.273 137 Q C -0.875 175.079 176.000 -0.077 0.000 1.127 137 Q CA 0.573 56.315 55.803 -0.102 0.000 0.952 137 Q CB -2.003 26.693 28.738 -0.069 0.000 1.333 137 Q HN 0.368 nan 8.270 nan 0.000 0.494 138 N N 0.990 119.625 118.700 -0.108 0.000 2.443 138 N HA 0.416 5.156 4.740 0.000 0.000 0.295 138 N C -0.243 175.237 175.510 -0.050 0.000 1.076 138 N CA -0.701 52.314 53.050 -0.059 0.000 0.919 138 N CB 1.225 39.678 38.487 -0.056 0.000 1.176 138 N HN 0.136 nan 8.380 nan 0.000 0.487 139 L N 2.390 123.620 121.223 0.012 0.000 2.410 139 L HA 0.192 4.532 4.340 0.000 0.000 0.273 139 L C 1.002 177.880 176.870 0.013 0.000 1.152 139 L CA 0.711 55.587 54.840 0.061 0.000 0.855 139 L CB 0.233 42.363 42.059 0.119 0.000 1.129 139 L HN 0.517 nan 8.230 nan 0.000 0.463 140 R N 2.639 123.122 120.500 -0.028 0.000 2.521 140 R HA 0.213 4.553 4.340 0.000 0.000 0.289 140 R C -0.594 175.659 176.300 -0.078 0.000 0.936 140 R CA -0.204 55.811 56.100 -0.142 0.000 1.089 140 R CB 0.758 30.792 30.300 -0.443 0.000 1.348 140 R HN 0.699 nan 8.270 nan 0.000 0.536 141 Q N 0.895 120.721 119.800 0.042 0.000 2.327 141 Q HA 0.409 4.749 4.340 0.000 0.000 0.265 141 Q C -1.856 174.218 176.000 0.124 0.000 0.993 141 Q CA -0.328 55.554 55.803 0.132 0.000 0.885 141 Q CB 1.588 30.436 28.738 0.182 0.000 1.379 141 Q HN 0.089 nan 8.270 nan 0.000 0.408 142 I N 2.807 123.421 120.570 0.073 0.000 2.509 142 I HA 0.635 4.805 4.170 0.000 0.000 0.293 142 I C -0.795 175.238 176.117 -0.140 0.000 1.020 142 I CA -0.790 60.463 61.300 -0.077 0.000 1.088 142 I CB 2.623 40.658 38.000 0.058 0.000 1.267 142 I HN 0.687 nan 8.210 nan 0.000 0.430 143 T N 5.186 119.550 114.554 -0.317 0.000 3.011 143 T HA 0.486 4.837 4.350 0.000 0.000 0.303 143 T C -0.816 173.775 174.700 -0.182 0.000 0.997 143 T CA -0.444 61.555 62.100 -0.167 0.000 1.007 143 T CB 1.764 70.584 68.868 -0.080 0.000 1.017 143 T HN 0.191 nan 8.240 nan 0.000 0.443 144 V N 4.280 124.138 119.914 -0.093 0.000 2.525 144 V HA 0.498 4.618 4.120 0.000 0.000 0.299 144 V C -0.220 175.852 176.094 -0.036 0.000 1.034 144 V CA -0.993 61.278 62.300 -0.049 0.000 0.863 144 V CB 1.769 33.568 31.823 -0.040 0.000 0.999 144 V HN 0.816 nan 8.190 nan 0.000 0.423 145 N N 2.212 120.921 118.700 0.014 0.000 2.417 145 N HA 0.331 5.072 4.740 0.000 0.000 0.300 145 N C -0.996 174.517 175.510 0.005 0.000 1.102 145 N CA -0.794 52.263 53.050 0.012 0.000 0.886 145 N CB 1.940 40.465 38.487 0.064 0.000 1.203 145 N HN 0.734 nan 8.380 nan 0.000 0.496 146 D N 1.243 121.621 120.400 -0.037 0.000 2.378 146 D HA 0.020 4.660 4.640 0.000 0.000 0.238 146 D C 1.508 177.901 176.300 0.155 0.000 1.180 146 D CA -0.030 53.966 54.000 -0.007 0.000 0.895 146 D CB 0.918 41.705 40.800 -0.022 0.000 1.192 146 D HN 0.380 nan 8.370 nan 0.000 0.438 147 L N 2.250 123.634 121.223 0.268 0.000 2.051 147 L HA -0.161 4.179 4.340 0.000 0.000 0.214 147 L C -0.560 176.419 176.870 0.182 0.000 1.076 147 L CA 1.225 56.210 54.840 0.243 0.000 0.758 147 L CB -1.687 40.511 42.059 0.233 0.000 0.890 147 L HN 0.485 nan 8.230 nan 0.000 0.433 148 P HA -0.012 nan 4.420 nan 0.000 0.233 148 P C 0.049 177.412 177.300 0.105 0.000 1.167 148 P CA 0.794 63.967 63.100 0.122 0.000 0.770 148 P CB 0.161 31.917 31.700 0.093 0.000 0.837 149 V N -0.030 119.943 119.914 0.098 0.000 2.448 149 V HA 0.604 4.724 4.120 0.000 0.000 0.295 149 V C 0.905 177.051 176.094 0.088 0.000 1.025 149 V CA -0.855 61.492 62.300 0.078 0.000 0.859 149 V CB 1.356 33.212 31.823 0.055 0.000 0.988 149 V HN 0.008 nan 8.190 nan 0.000 0.431 150 G N 3.780 112.626 108.800 0.077 0.000 2.562 150 G HA2 0.531 4.491 3.960 0.000 0.000 0.275 150 G HA3 0.531 4.491 3.960 0.000 0.000 0.275 150 G C -0.184 174.749 174.900 0.054 0.000 1.196 150 G CA -0.536 44.610 45.100 0.077 0.000 0.908 150 G HN 0.654 nan 8.290 nan 0.000 0.524 151 R N -0.786 119.746 120.500 0.052 0.000 2.541 151 R HA 0.340 4.680 4.340 0.000 0.000 0.254 151 R C -0.668 175.621 176.300 -0.018 0.000 1.130 151 R CA -0.593 55.529 56.100 0.036 0.000 1.152 151 R CB 0.856 31.202 30.300 0.076 0.000 1.222 151 R HN 0.500 nan 8.270 nan 0.000 0.579 152 D N 0.311 120.697 120.400 -0.024 0.000 2.440 152 D HA 0.102 4.742 4.640 0.000 0.000 0.239 152 D C 0.689 176.925 176.300 -0.107 0.000 1.084 152 D CA -0.244 53.717 54.000 -0.064 0.000 0.843 152 D CB 1.919 42.701 40.800 -0.030 0.000 1.097 152 D HN 0.153 nan 8.370 nan 0.000 0.531 153 V N 3.815 123.587 119.914 -0.237 0.000 2.392 153 V HA -0.207 3.913 4.120 0.000 0.000 0.249 153 V C 1.847 177.893 176.094 -0.081 0.000 1.059 153 V CA 1.522 63.627 62.300 -0.325 0.000 1.051 153 V CB -0.213 31.306 31.823 -0.506 0.000 0.658 153 V HN 0.622 nan 8.190 nan 0.000 0.455 154 D N -0.537 119.812 120.400 -0.084 0.000 2.178 154 D HA -0.161 4.479 4.640 0.000 0.000 0.201 154 D C 2.182 178.474 176.300 -0.013 0.000 0.980 154 D CA 0.924 54.887 54.000 -0.061 0.000 0.842 154 D CB -0.053 40.703 40.800 -0.073 0.000 0.948 154 D HN 0.442 nan 8.370 nan 0.000 0.472 155 E N 0.686 120.891 120.200 0.010 0.000 2.150 155 E HA -0.092 4.258 4.350 0.000 0.000 0.193 155 E C 2.028 178.696 176.600 0.113 0.000 0.985 155 E CA 0.397 56.827 56.400 0.050 0.000 0.814 155 E CB 0.086 29.812 29.700 0.043 0.000 0.752 155 E HN 0.159 nan 8.360 nan 0.000 0.466 156 A N 1.212 124.132 122.820 0.167 0.000 1.930 156 A HA -0.110 4.210 4.320 0.000 0.000 0.217 156 A C 2.256 180.029 177.584 0.315 0.000 1.175 156 A CA 0.670 52.882 52.037 0.292 0.000 0.627 156 A CB -0.540 18.724 19.000 0.440 0.000 0.815 156 A HN 0.230 nan 8.150 nan 0.000 0.443 157 L N -0.886 120.451 121.223 0.189 0.000 2.017 157 L HA -0.170 4.170 4.340 0.000 0.000 0.208 157 L C 2.808 179.679 176.870 0.002 0.000 1.073 157 L CA 1.798 56.595 54.840 -0.072 0.000 0.745 157 L CB -0.460 41.426 42.059 -0.288 0.000 0.894 157 L HN 0.491 nan 8.230 nan 0.000 0.432 158 R N -0.050 120.473 120.500 0.038 0.000 2.083 158 R HA -0.207 4.133 4.340 0.000 0.000 0.237 158 R C 2.337 178.727 176.300 0.151 0.000 1.137 158 R CA 1.520 57.673 56.100 0.089 0.000 0.951 158 R CB -0.265 30.077 30.300 0.071 0.000 0.851 158 R HN 0.350 nan 8.270 nan 0.000 0.434 159 L N -0.056 121.263 121.223 0.159 0.000 2.017 159 L HA -0.178 4.162 4.340 0.000 0.000 0.208 159 L C 2.494 179.518 176.870 0.256 0.000 1.073 159 L CA 0.996 55.962 54.840 0.211 0.000 0.745 159 L CB -0.402 41.825 42.059 0.280 0.000 0.894 159 L HN 0.052 nan 8.230 nan 0.000 0.432 160 V N -0.100 119.930 119.914 0.194 0.000 2.343 160 V HA -0.308 3.812 4.120 0.000 0.000 0.247 160 V C 2.501 178.539 176.094 -0.094 0.000 1.051 160 V CA 1.813 64.136 62.300 0.039 0.000 1.036 160 V CB -0.527 31.335 31.823 0.064 0.000 0.654 160 V HN 0.415 nan 8.190 nan 0.000 0.451 161 K N 0.113 120.520 120.400 0.011 0.000 2.057 161 K HA -0.134 4.186 4.320 0.000 0.000 0.207 161 K C 2.329 178.952 176.600 0.038 0.000 1.049 161 K CA 1.452 57.780 56.287 0.068 0.000 0.931 161 K CB -0.446 32.175 32.500 0.203 0.000 0.714 161 K HN 0.474 nan 8.250 nan 0.000 0.440 162 A N 0.897 123.695 122.820 -0.037 0.000 1.908 162 A HA -0.163 4.157 4.320 0.000 0.000 0.218 162 A C 1.976 179.318 177.584 -0.403 0.000 1.181 162 A CA 1.368 53.092 52.037 -0.521 0.000 0.627 162 A CB -0.784 17.923 19.000 -0.488 0.000 0.818 162 A HN 0.222 nan 8.150 nan 0.000 0.445 163 F N -0.216 119.607 119.950 -0.211 0.000 2.186 163 F HA -0.170 4.357 4.527 0.000 0.000 0.299 163 F C 2.765 178.451 175.800 -0.190 0.000 1.090 163 F CA 1.744 59.642 58.000 -0.169 0.000 1.307 163 F CB -0.249 38.645 39.000 -0.176 0.000 1.019 163 F HN 0.270 nan 8.300 nan 0.000 0.489 164 Q N -0.823 118.865 119.800 -0.186 0.000 2.124 164 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 164 Q C 2.087 178.129 176.000 0.071 0.000 0.977 164 Q CA 1.685 57.429 55.803 -0.097 0.000 0.850 164 Q CB -0.376 28.258 28.738 -0.174 0.000 0.901 164 Q HN 0.450 nan 8.270 nan 0.000 0.429 165 F N -0.016 119.873 119.950 -0.101 0.000 2.186 165 F HA -0.192 4.335 4.527 0.000 0.000 0.299 165 F C 1.905 177.698 175.800 -0.012 0.000 1.090 165 F CA 0.910 58.887 58.000 -0.039 0.000 1.307 165 F CB 0.073 38.909 39.000 -0.274 0.000 1.019 165 F HN -0.175 nan 8.300 nan 0.000 0.489 166 V N -0.078 119.888 119.914 0.087 0.000 2.453 166 V HA -0.207 3.913 4.120 0.000 0.000 0.247 166 V C 2.331 178.458 176.094 0.056 0.000 1.048 166 V CA 1.849 64.175 62.300 0.044 0.000 1.049 166 V CB -0.520 31.293 31.823 -0.017 0.000 0.672 166 V HN 0.256 nan 8.190 nan 0.000 0.457 167 E N 0.077 120.349 120.200 0.120 0.000 2.338 167 E HA -0.181 4.169 4.350 0.000 0.000 0.197 167 E C 2.131 178.746 176.600 0.025 0.000 1.007 167 E CA 0.848 57.330 56.400 0.137 0.000 0.849 167 E CB 0.096 29.972 29.700 0.294 0.000 0.774 167 E HN 0.578 nan 8.360 nan 0.000 0.506 168 K N -1.060 119.295 120.400 -0.075 0.000 2.335 168 K HA -0.012 4.308 4.320 0.000 0.000 0.195 168 K C 0.808 177.139 176.600 -0.448 0.000 1.058 168 K CA 0.369 56.499 56.287 -0.261 0.000 0.988 168 K CB 0.271 32.552 32.500 -0.365 0.000 0.880 168 K HN 0.092 nan 8.250 nan 0.000 0.513 169 H N -1.709 117.210 119.070 -0.253 0.000 2.986 169 H HA 0.250 4.806 4.556 0.000 0.000 0.267 169 H C 0.771 176.022 175.328 -0.129 0.000 1.072 169 H CA 0.544 56.447 56.048 -0.243 0.000 1.202 169 H CB 1.591 31.086 29.762 -0.444 0.000 1.535 169 H HN 0.417 nan 8.280 nan 0.000 0.522 170 G N 0.723 109.528 108.800 0.010 0.000 2.189 170 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 170 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 170 G C 0.208 175.120 174.900 0.021 0.000 0.975 170 G CA 0.485 45.594 45.100 0.015 0.000 0.644 170 G HN 0.466 nan 8.290 nan 0.000 0.537 171 E N -0.791 119.431 120.200 0.036 0.000 2.283 171 E HA 0.581 4.931 4.350 0.000 0.000 0.267 171 E C -0.123 176.481 176.600 0.006 0.000 1.045 171 E CA -0.716 55.705 56.400 0.036 0.000 0.884 171 E CB 1.984 31.738 29.700 0.089 0.000 1.106 171 E HN 0.058 nan 8.360 nan 0.000 0.408 172 V N 1.571 121.451 119.914 -0.055 0.000 2.630 172 V HA 0.153 4.273 4.120 0.000 0.000 0.305 172 V C -0.410 175.544 176.094 -0.234 0.000 1.046 172 V CA -0.695 61.526 62.300 -0.132 0.000 0.934 172 V CB 1.684 33.434 31.823 -0.121 0.000 1.003 172 V HN 0.836 nan 8.190 nan 0.000 0.451 173 C N 6.674 125.759 119.300 -0.358 0.000 2.303 173 C HA 0.454 4.914 4.460 0.000 0.000 0.341 173 C C -1.507 173.324 174.990 -0.265 0.000 1.244 173 C CA -1.011 57.700 59.018 -0.512 0.000 1.765 173 C CB 0.046 27.235 27.740 -0.918 0.000 2.379 173 C HN 0.740 nan 8.230 nan 0.000 0.530 174 P HA 0.231 nan 4.420 nan 0.000 0.280 174 P C -0.383 176.929 177.300 0.020 0.000 1.278 174 P CA -0.208 62.838 63.100 -0.090 0.000 0.787 174 P CB 0.412 32.074 31.700 -0.064 0.000 1.163 175 A N 1.158 124.001 122.820 0.039 0.000 2.477 175 A HA 0.179 4.499 4.320 0.000 0.000 0.246 175 A C 0.648 178.280 177.584 0.080 0.000 1.078 175 A CA 0.073 52.142 52.037 0.053 0.000 0.770 175 A CB -0.986 18.044 19.000 0.051 0.000 1.011 175 A HN 0.691 nan 8.150 nan 0.000 0.494 176 N N -0.924 117.819 118.700 0.071 0.000 2.863 176 N HA -0.182 4.558 4.740 0.000 0.000 0.245 176 N C -0.329 175.216 175.510 0.059 0.000 1.001 176 N CA 1.477 54.558 53.050 0.051 0.000 0.901 176 N CB -2.056 36.444 38.487 0.022 0.000 1.124 176 N HN 0.875 nan 8.380 nan 0.000 0.582 177 W N 2.943 124.188 121.300 -0.091 0.000 2.409 177 W HA 0.037 4.697 4.660 0.000 0.000 0.338 177 W C 0.361 176.795 176.519 -0.142 0.000 1.273 177 W CA 0.766 58.031 57.345 -0.133 0.000 1.299 177 W CB 0.419 29.766 29.460 -0.188 0.000 1.192 177 W HN -0.064 nan 8.180 nan 0.000 0.565 178 K N 7.150 126.920 120.400 -1.050 0.000 2.385 178 K HA 0.365 4.685 4.320 0.000 0.000 0.248 178 K C -2.463 173.057 176.600 -1.800 0.000 0.955 178 K CA -2.042 53.586 56.287 -1.099 0.000 0.816 178 K CB 1.591 33.770 32.500 -0.534 0.000 1.250 178 K HN 0.097 nan 8.250 nan 0.000 0.434 179 P HA -0.090 nan 4.420 nan 0.000 0.262 179 P C 0.647 177.585 177.300 -0.602 0.000 1.182 179 P CA 1.204 63.718 63.100 -0.977 0.000 0.761 179 P CB 0.323 31.780 31.700 -0.406 0.000 0.795 180 G N 1.910 110.465 108.800 -0.408 0.000 2.234 180 G HA2 -0.182 3.778 3.960 0.000 0.000 0.235 180 G HA3 -0.182 3.778 3.960 0.000 0.000 0.235 180 G C 0.053 174.813 174.900 -0.234 0.000 0.997 180 G CA -0.260 44.702 45.100 -0.230 0.000 0.623 180 G HN 0.494 nan 8.290 nan 0.000 0.514 181 D N 0.704 120.858 120.400 -0.410 0.000 2.360 181 D HA 0.427 5.067 4.640 0.000 0.000 0.242 181 D C 0.684 176.968 176.300 -0.028 0.000 1.184 181 D CA -0.009 53.839 54.000 -0.253 0.000 0.930 181 D CB 0.534 41.111 40.800 -0.370 0.000 1.161 181 D HN 0.262 nan 8.370 nan 0.000 0.447 182 K N 0.475 120.911 120.400 0.060 0.000 2.349 182 K HA 0.192 4.512 4.320 0.000 0.000 0.288 182 K C 0.080 176.848 176.600 0.281 0.000 1.058 182 K CA -0.145 56.233 56.287 0.151 0.000 0.953 182 K CB 0.279 32.834 32.500 0.093 0.000 0.997 182 K HN 0.464 nan 8.250 nan 0.000 0.477 183 T N 0.714 115.387 114.554 0.198 0.000 2.923 183 T HA 0.615 4.965 4.350 0.000 0.000 0.281 183 T C 0.045 174.773 174.700 0.047 0.000 0.995 183 T CA -1.059 61.092 62.100 0.084 0.000 0.985 183 T CB 1.251 70.159 68.868 0.067 0.000 1.114 183 T HN 0.660 nan 8.240 nan 0.000 0.548 184 M N -0.596 118.940 119.600 -0.106 0.000 2.704 184 M HA 0.645 5.126 4.480 0.000 0.000 0.284 184 M C -1.724 174.527 176.300 -0.081 0.000 1.275 184 M CA -1.067 54.164 55.300 -0.114 0.000 0.811 184 M CB 2.176 34.589 32.600 -0.312 0.000 1.741 184 M HN 0.458 nan 8.290 nan 0.000 0.458 185 K N 1.282 121.647 120.400 -0.059 0.000 2.183 185 K HA 0.439 4.759 4.320 0.000 0.000 0.274 185 K C -2.307 174.274 176.600 -0.031 0.000 1.009 185 K CA -1.637 54.633 56.287 -0.029 0.000 0.888 185 K CB 1.294 33.791 32.500 -0.005 0.000 1.078 185 K HN 0.375 nan 8.250 nan 0.000 0.459 186 P HA -0.063 nan 4.420 nan 0.000 0.262 186 P C -1.138 176.170 177.300 0.013 0.000 1.647 186 P CA 0.508 63.604 63.100 -0.006 0.000 0.865 186 P CB -0.155 31.542 31.700 -0.005 0.000 1.834 187 D N -0.683 119.730 120.400 0.021 0.000 2.738 187 D HA 0.203 4.843 4.640 0.000 0.000 0.237 187 D C -2.210 174.121 176.300 0.053 0.000 1.123 187 D CA -2.398 51.621 54.000 0.032 0.000 0.856 187 D CB 2.760 43.575 40.800 0.025 0.000 1.552 187 D HN -0.248 nan 8.370 nan 0.000 0.480 188 P HA -0.170 nan 4.420 nan 0.000 0.213 188 P C 1.170 178.524 177.300 0.089 0.000 1.176 188 P CA 1.331 64.478 63.100 0.078 0.000 0.919 188 P CB 0.361 32.094 31.700 0.056 0.000 0.791 189 E N 0.217 120.455 120.200 0.064 0.000 2.005 189 E HA -0.192 4.158 4.350 0.000 0.000 0.198 189 E C 1.831 178.467 176.600 0.060 0.000 1.010 189 E CA 1.388 57.824 56.400 0.060 0.000 0.825 189 E CB -0.833 28.893 29.700 0.042 0.000 0.769 189 E HN 0.285 nan 8.360 nan 0.000 0.456 190 K N 1.039 121.465 120.400 0.042 0.000 2.589 190 K HA -0.072 4.249 4.320 0.000 0.000 0.195 190 K C 1.916 178.528 176.600 0.019 0.000 1.040 190 K CA 0.997 57.302 56.287 0.029 0.000 0.950 190 K CB -0.062 32.450 32.500 0.021 0.000 0.781 190 K HN 0.095 nan 8.250 nan 0.000 0.486 191 S N -0.568 115.153 115.700 0.036 0.000 2.517 191 S HA 0.096 4.566 4.470 0.000 0.000 0.214 191 S C 1.361 175.954 174.600 -0.013 0.000 0.991 191 S CA -0.175 58.014 58.200 -0.019 0.000 0.906 191 S CB 0.243 63.461 63.200 0.030 0.000 0.789 191 S HN 0.030 nan 8.310 nan 0.000 0.513 192 K N 1.899 122.367 120.400 0.113 0.000 2.280 192 K HA 0.032 4.352 4.320 0.000 0.000 0.202 192 K C 1.607 178.262 176.600 0.092 0.000 1.047 192 K CA 1.035 57.432 56.287 0.183 0.000 0.942 192 K CB -0.313 32.271 32.500 0.141 0.000 0.739 192 K HN 0.639 nan 8.250 nan 0.000 0.457 193 E N -0.668 119.546 120.200 0.023 0.000 2.274 193 E HA -0.160 4.190 4.350 0.000 0.000 0.194 193 E C 1.615 178.184 176.600 -0.050 0.000 0.996 193 E CA 0.530 56.928 56.400 -0.003 0.000 0.840 193 E CB -0.074 29.627 29.700 0.000 0.000 0.772 193 E HN 0.331 nan 8.360 nan 0.000 0.491 194 Y N -0.400 119.740 120.300 -0.268 0.000 2.286 194 Y HA -0.133 4.417 4.550 0.000 0.000 0.293 194 Y C 1.418 177.145 175.900 -0.288 0.000 1.124 194 Y CA 1.119 59.002 58.100 -0.361 0.000 1.178 194 Y CB 0.060 38.162 38.460 -0.597 0.000 1.010 194 Y HN -0.060 nan 8.280 nan 0.000 0.536 195 F N 0.394 120.422 119.950 0.130 0.000 2.407 195 F HA 0.151 4.678 4.527 0.000 0.000 0.299 195 F C 2.027 177.806 175.800 -0.034 0.000 1.097 195 F CA 0.611 58.648 58.000 0.063 0.000 1.422 195 F CB -1.080 37.989 39.000 0.115 0.000 1.067 195 F HN 0.036 nan 8.300 nan 0.000 0.539 196 G N 0.583 109.424 108.800 0.069 0.000 2.924 196 G HA2 0.431 4.391 3.960 0.000 0.000 0.273 196 G HA3 0.431 4.391 3.960 0.000 0.000 0.273 196 G C -0.012 174.846 174.900 -0.070 0.000 0.734 196 G CA 0.688 45.794 45.100 0.010 0.000 2.065 196 G HN 0.570 nan 8.290 nan 0.000 0.580 197 A N 0.000 122.775 122.820 -0.075 0.000 2.254 197 A HA 0.000 4.320 4.320 0.000 0.000 0.244 197 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 197 A CB 0.000 18.875 19.000 -0.209 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486