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 1y1n_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTALSPGVLS PTRPVPNWIA RPEYVGKPAA QEGSEPWVQT PEVIEKMRVA DATA SEQUENCE GRIAAGALAE AGKAVAPGVT TDELDRIAHE YLVDNGAYPS TLGYKGFPKS DATA SEQUENCE CCTSLNEVIC HGIPDSTVIT DGDIVNIDVT AYIGGVHGDT NATFPAGDVA DATA SEQUENCE DEHRLLVDRT REATMRAINT VKPGRALSVI GRVIESYANR FGYNVVRDFT DATA SEQUENCE GHGIGTTFHN GLVVLHYDQP AVETIMQPGM TFTIEPMINL GALDYEIWDD DATA SEQUENCE GWTVVTKDRK WTAQFEHTLL VTDTGVEILT CL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.404 176.300 0.173 0.000 0.893 4 R CA 0.000 56.206 56.100 0.176 0.000 0.921 4 R CB 0.000 30.479 30.300 0.298 0.000 0.687 5 T N 0.563 115.190 114.554 0.121 0.000 2.900 5 T HA 0.488 4.837 4.350 -0.001 0.000 0.307 5 T C 0.884 175.658 174.700 0.123 0.000 1.065 5 T CA -0.194 61.970 62.100 0.107 0.000 1.105 5 T CB 1.010 69.921 68.868 0.070 0.000 0.979 5 T HN 0.579 nan 8.240 nan 0.000 0.544 6 A N 2.656 125.549 122.820 0.122 0.000 2.520 6 A HA 0.412 4.731 4.320 -0.001 0.000 0.235 6 A C 0.714 178.367 177.584 0.115 0.000 1.065 6 A CA -0.534 51.584 52.037 0.134 0.000 0.764 6 A CB -0.402 18.678 19.000 0.132 0.000 1.002 6 A HN 0.875 nan 8.150 nan 0.000 0.502 7 L N 1.601 122.909 121.223 0.142 0.000 2.464 7 L HA 0.382 4.721 4.340 -0.001 0.000 0.264 7 L C 0.848 177.829 176.870 0.185 0.000 1.199 7 L CA 0.030 54.970 54.840 0.167 0.000 0.818 7 L CB 0.941 43.124 42.059 0.206 0.000 1.102 7 L HN 0.938 nan 8.230 nan 0.000 0.473 8 S N 0.178 115.923 115.700 0.076 0.000 2.595 8 S HA 0.626 5.095 4.470 -0.001 0.000 0.281 8 S C -2.782 171.674 174.600 -0.239 0.000 1.117 8 S CA -1.591 56.486 58.200 -0.204 0.000 0.873 8 S CB 1.527 64.634 63.200 -0.155 0.000 1.108 8 S HN 0.306 nan 8.310 nan 0.000 0.477 9 P HA 0.281 nan 4.420 nan 0.000 0.263 9 P C 0.552 177.820 177.300 -0.053 0.000 1.195 9 P CA 0.251 63.219 63.100 -0.221 0.000 0.762 9 P CB 0.065 31.583 31.700 -0.305 0.000 0.799 10 G N 1.797 110.624 108.800 0.046 0.000 2.531 10 G HA2 0.423 4.382 3.960 -0.001 0.000 0.253 10 G HA3 0.423 4.382 3.960 -0.001 0.000 0.253 10 G C -0.844 174.059 174.900 0.006 0.000 1.439 10 G CA -0.374 44.737 45.100 0.019 0.000 1.056 10 G HN 0.506 nan 8.290 nan 0.000 0.555 11 V N 0.062 119.975 119.914 -0.002 0.000 2.555 11 V HA 0.518 4.637 4.120 -0.001 0.000 0.302 11 V C -0.330 175.754 176.094 -0.016 0.000 1.038 11 V CA -0.891 61.403 62.300 -0.010 0.000 0.887 11 V CB 1.535 33.349 31.823 -0.016 0.000 0.991 11 V HN 0.487 nan 8.190 nan 0.000 0.434 12 L N 6.011 127.220 121.223 -0.023 0.000 2.331 12 L HA 0.441 4.780 4.340 -0.001 0.000 0.278 12 L C 0.841 177.684 176.870 -0.044 0.000 1.106 12 L CA -0.101 54.714 54.840 -0.041 0.000 0.824 12 L CB 1.448 43.473 42.059 -0.056 0.000 1.142 12 L HN 0.838 nan 8.230 nan 0.000 0.443 13 S N 3.810 119.478 115.700 -0.053 0.000 2.600 13 S HA 0.418 4.887 4.470 -0.001 0.000 0.265 13 S C -2.169 172.395 174.600 -0.059 0.000 1.325 13 S CA -1.123 57.044 58.200 -0.054 0.000 1.002 13 S CB 0.489 63.652 63.200 -0.062 0.000 0.921 13 S HN 0.459 nan 8.310 nan 0.000 0.554 14 P HA 0.170 nan 4.420 nan 0.000 0.274 14 P C -0.321 176.940 177.300 -0.064 0.000 1.237 14 P CA -0.356 62.715 63.100 -0.049 0.000 0.793 14 P CB -0.153 31.525 31.700 -0.036 0.000 0.977 15 T N 2.542 117.067 114.554 -0.049 0.000 2.903 15 T HA -0.028 4.321 4.350 -0.001 0.000 0.299 15 T C 0.744 175.398 174.700 -0.075 0.000 1.041 15 T CA 0.315 62.387 62.100 -0.047 0.000 1.138 15 T CB -0.160 68.704 68.868 -0.006 0.000 1.040 15 T HN 0.258 nan 8.240 nan 0.000 0.524 16 R N 4.107 124.528 120.500 -0.132 0.000 2.297 16 R HA 0.307 4.646 4.340 -0.001 0.000 0.308 16 R C -2.022 174.216 176.300 -0.104 0.000 1.029 16 R CA -1.760 54.191 56.100 -0.249 0.000 0.929 16 R CB 0.649 30.528 30.300 -0.702 0.000 1.046 16 R HN 0.517 nan 8.270 nan 0.000 0.461 17 P HA 0.123 nan 4.420 nan 0.000 0.275 17 P C -0.724 176.665 177.300 0.148 0.000 1.228 17 P CA -0.235 62.897 63.100 0.053 0.000 0.786 17 P CB 1.159 32.877 31.700 0.030 0.000 0.927 18 V N 4.168 124.139 119.914 0.096 0.000 2.588 18 V HA 0.288 4.407 4.120 -0.001 0.000 0.304 18 V C -2.215 173.855 176.094 -0.039 0.000 1.042 18 V CA -2.051 60.258 62.300 0.014 0.000 0.877 18 V CB 1.553 33.358 31.823 -0.030 0.000 0.996 18 V HN 0.533 nan 8.190 nan 0.000 0.425 19 P HA 0.037 nan 4.420 nan 0.000 0.261 19 P C 0.667 177.835 177.300 -0.219 0.000 1.173 19 P CA 0.314 63.312 63.100 -0.169 0.000 0.760 19 P CB 0.393 31.877 31.700 -0.359 0.000 0.783 20 N N 2.301 120.988 118.700 -0.022 0.000 2.364 20 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 20 N C 1.346 176.881 175.510 0.041 0.000 1.022 20 N CA 0.900 53.962 53.050 0.021 0.000 0.883 20 N CB -0.158 38.379 38.487 0.082 0.000 0.965 20 N HN 0.690 nan 8.380 nan 0.000 0.438 21 W N 0.516 121.833 121.300 0.029 0.000 3.180 21 W HA 0.297 4.956 4.660 -0.001 0.000 0.254 21 W C -0.023 176.508 176.519 0.021 0.000 1.318 21 W CA -0.387 56.968 57.345 0.017 0.000 1.608 21 W CB -0.603 28.861 29.460 0.006 0.000 1.124 21 W HN -0.171 nan 8.180 nan 0.000 0.694 22 I N 2.432 122.655 120.570 -0.578 0.000 2.352 22 I HA 0.284 4.454 4.170 -0.001 0.000 0.290 22 I C 0.836 176.866 176.117 -0.146 0.000 1.036 22 I CA -0.546 60.455 61.300 -0.499 0.000 1.336 22 I CB 1.054 38.663 38.000 -0.651 0.000 1.407 22 I HN -0.148 nan 8.210 nan 0.000 0.497 23 A N 7.015 129.802 122.820 -0.056 0.000 2.440 23 A HA 0.429 4.748 4.320 -0.001 0.000 0.251 23 A C 0.057 177.601 177.584 -0.067 0.000 1.089 23 A CA -0.303 51.718 52.037 -0.026 0.000 0.779 23 A CB 0.192 19.203 19.000 0.019 0.000 1.022 23 A HN 0.648 nan 8.150 nan 0.000 0.492 24 R N 2.133 122.483 120.500 -0.251 0.000 2.410 24 R HA 0.481 4.820 4.340 -0.001 0.000 0.288 24 R C -2.543 173.393 176.300 -0.606 0.000 1.051 24 R CA -1.708 53.982 56.100 -0.683 0.000 1.021 24 R CB 0.063 30.014 30.300 -0.583 0.000 1.032 24 R HN 0.466 nan 8.270 nan 0.000 0.481 25 P HA -0.014 nan 4.420 nan 0.000 0.270 25 P C 0.032 176.868 177.300 -0.774 0.000 1.223 25 P CA -0.127 62.244 63.100 -1.216 0.000 0.785 25 P CB 0.664 31.286 31.700 -1.796 0.000 0.923 26 E N 0.844 120.761 120.200 -0.472 0.000 2.204 26 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 26 E C 1.303 177.807 176.600 -0.160 0.000 0.990 26 E CA 1.732 57.999 56.400 -0.222 0.000 0.821 26 E CB -1.374 28.291 29.700 -0.058 0.000 0.750 26 E HN 0.628 nan 8.360 nan 0.000 0.477 27 Y N -0.025 120.275 120.300 -0.000 0.000 2.583 27 Y HA 0.304 4.853 4.550 -0.001 0.000 0.293 27 Y C 0.445 176.376 175.900 0.051 0.000 1.157 27 Y CA -0.822 57.313 58.100 0.058 0.000 1.315 27 Y CB -0.764 37.794 38.460 0.163 0.000 1.021 27 Y HN -0.204 nan 8.280 nan 0.000 0.536 28 V N 2.771 122.657 119.914 -0.047 0.000 2.509 28 V HA 0.236 4.356 4.120 -0.001 0.000 0.297 28 V C 1.405 177.557 176.094 0.098 0.000 1.014 28 V CA 1.344 63.687 62.300 0.072 0.000 1.127 28 V CB 0.076 31.804 31.823 -0.160 0.000 0.925 28 V HN 0.851 nan 8.190 nan 0.000 0.480 29 G N 4.260 113.155 108.800 0.159 0.000 2.253 29 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.251 29 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.251 29 G C 0.300 175.260 174.900 0.101 0.000 0.998 29 G CA 0.311 45.479 45.100 0.112 0.000 0.621 29 G HN 0.610 nan 8.290 nan 0.000 0.524 30 K N 0.910 121.381 120.400 0.118 0.000 2.087 30 K HA 0.443 4.763 4.320 -0.001 0.000 0.255 30 K C -1.118 175.529 176.600 0.079 0.000 0.988 30 K CA -1.306 55.035 56.287 0.090 0.000 0.915 30 K CB 1.720 34.276 32.500 0.093 0.000 1.043 30 K HN 0.022 nan 8.250 nan 0.000 0.457 31 P HA -0.097 nan 4.420 nan 0.000 0.219 31 P C -0.209 177.077 177.300 -0.024 0.000 1.150 31 P CA 1.058 64.166 63.100 0.013 0.000 0.814 31 P CB 0.383 32.085 31.700 0.004 0.000 0.787 32 A N -0.722 122.094 122.820 -0.007 0.000 2.485 32 A HA 0.738 5.057 4.320 -0.001 0.000 0.292 32 A C -1.033 176.568 177.584 0.028 0.000 1.147 32 A CA -0.405 51.606 52.037 -0.042 0.000 0.750 32 A CB 1.436 20.418 19.000 -0.030 0.000 1.331 32 A HN 0.161 nan 8.150 nan 0.000 0.419 33 A N -0.280 122.550 122.820 0.017 0.000 2.340 33 A HA 0.644 4.963 4.320 -0.001 0.000 0.331 33 A C -0.445 177.230 177.584 0.152 0.000 1.140 33 A CA -0.521 51.618 52.037 0.170 0.000 0.801 33 A CB 0.652 19.773 19.000 0.201 0.000 1.234 33 A HN 0.741 nan 8.150 nan 0.000 0.469 34 Q N 1.419 121.335 119.800 0.193 0.000 2.553 34 Q HA 0.296 4.635 4.340 -0.001 0.000 0.221 34 Q C -0.423 175.682 176.000 0.176 0.000 1.219 34 Q CA 0.151 56.043 55.803 0.148 0.000 0.955 34 Q CB 0.064 28.879 28.738 0.128 0.000 1.399 34 Q HN 0.810 nan 8.270 nan 0.000 0.551 35 E N -0.504 119.790 120.200 0.156 0.000 2.437 35 E HA 0.649 4.998 4.350 -0.001 0.000 0.280 35 E C 0.026 176.711 176.600 0.142 0.000 1.044 35 E CA -0.755 55.752 56.400 0.177 0.000 0.826 35 E CB 1.181 31.016 29.700 0.224 0.000 1.358 35 E HN 0.286 nan 8.360 nan 0.000 0.459 36 G N 0.053 108.951 108.800 0.163 0.000 2.255 36 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.196 36 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.196 36 G C 0.276 175.280 174.900 0.173 0.000 0.998 36 G CA 0.180 45.373 45.100 0.155 0.000 0.656 36 G HN 0.502 nan 8.290 nan 0.000 0.490 37 S N 0.836 116.629 115.700 0.156 0.000 2.835 37 S HA 0.467 4.936 4.470 -0.001 0.000 0.248 37 S C -0.291 174.384 174.600 0.126 0.000 1.070 37 S CA -0.390 57.887 58.200 0.127 0.000 1.090 37 S CB 1.077 64.323 63.200 0.077 0.000 0.978 37 S HN 0.459 nan 8.310 nan 0.000 0.510 38 E N 3.166 123.478 120.200 0.188 0.000 2.248 38 E HA 0.401 4.750 4.350 -0.001 0.000 0.272 38 E C -2.531 174.194 176.600 0.208 0.000 1.008 38 E CA -2.287 54.220 56.400 0.179 0.000 0.856 38 E CB 0.246 30.069 29.700 0.205 0.000 1.120 38 E HN 0.057 nan 8.360 nan 0.000 0.397 39 P HA -0.119 nan 4.420 nan 0.000 0.264 39 P C 0.045 177.538 177.300 0.321 0.000 1.183 39 P CA 0.119 63.297 63.100 0.130 0.000 0.763 39 P CB 0.417 32.173 31.700 0.092 0.000 0.807 40 W N 2.025 123.370 121.300 0.075 0.000 2.467 40 W HA 0.007 4.666 4.660 -0.001 0.000 0.275 40 W C 0.553 177.126 176.519 0.090 0.000 1.239 40 W CA 0.235 57.635 57.345 0.092 0.000 1.266 40 W CB -0.922 28.590 29.460 0.087 0.000 1.112 40 W HN 0.025 nan 8.180 nan 0.000 0.576 41 V N 3.063 123.149 119.914 0.288 0.000 2.383 41 V HA 0.158 4.277 4.120 -0.001 0.000 0.275 41 V C 0.273 176.446 176.094 0.133 0.000 1.036 41 V CA -0.753 61.655 62.300 0.181 0.000 0.889 41 V CB 0.914 32.816 31.823 0.132 0.000 0.985 41 V HN -0.188 nan 8.190 nan 0.000 0.459 42 Q N 2.354 122.218 119.800 0.107 0.000 2.260 42 Q HA 0.376 4.715 4.340 -0.001 0.000 0.242 42 Q C 0.498 176.533 176.000 0.058 0.000 0.932 42 Q CA -0.300 55.553 55.803 0.084 0.000 0.891 42 Q CB 1.248 30.028 28.738 0.070 0.000 1.222 42 Q HN 0.925 nan 8.270 nan 0.000 0.453 43 T N -1.968 112.616 114.554 0.051 0.000 2.860 43 T HA 0.169 4.519 4.350 -0.001 0.000 0.299 43 T C -1.753 172.963 174.700 0.026 0.000 1.045 43 T CA -1.373 60.748 62.100 0.036 0.000 1.071 43 T CB 0.456 69.343 68.868 0.032 0.000 0.985 43 T HN 0.216 nan 8.240 nan 0.000 0.537 44 P HA -0.126 nan 4.420 nan 0.000 0.216 44 P C 1.537 178.841 177.300 0.007 0.000 1.150 44 P CA 1.090 64.197 63.100 0.010 0.000 0.843 44 P CB 0.069 31.773 31.700 0.008 0.000 0.787 45 E N -0.241 119.964 120.200 0.008 0.000 2.038 45 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 45 E C 1.837 178.438 176.600 0.003 0.000 1.000 45 E CA 1.487 57.889 56.400 0.004 0.000 0.803 45 E CB -0.456 29.247 29.700 0.006 0.000 0.750 45 E HN -0.043 nan 8.360 nan 0.000 0.448 46 V N 1.369 121.291 119.914 0.013 0.000 2.343 46 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 46 V C 2.444 178.545 176.094 0.011 0.000 1.051 46 V CA 1.700 64.010 62.300 0.017 0.000 1.036 46 V CB -0.421 31.426 31.823 0.040 0.000 0.654 46 V HN 0.331 nan 8.190 nan 0.000 0.451 47 I N 0.086 120.662 120.570 0.010 0.000 2.208 47 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 47 I C 2.608 178.719 176.117 -0.009 0.000 1.097 47 I CA 1.872 63.172 61.300 -0.001 0.000 1.363 47 I CB -0.337 37.661 38.000 -0.003 0.000 1.051 47 I HN 0.345 nan 8.210 nan 0.000 0.413 48 E N 1.513 121.707 120.200 -0.009 0.000 2.072 48 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 48 E C 2.035 178.624 176.600 -0.019 0.000 0.985 48 E CA 1.518 57.910 56.400 -0.014 0.000 0.801 48 E CB -0.062 29.630 29.700 -0.012 0.000 0.750 48 E HN 0.290 nan 8.360 nan 0.000 0.452 49 K N -0.370 120.016 120.400 -0.022 0.000 2.147 49 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 49 K C 2.153 178.731 176.600 -0.036 0.000 1.049 49 K CA 1.465 57.730 56.287 -0.037 0.000 0.936 49 K CB -0.161 32.310 32.500 -0.049 0.000 0.722 49 K HN 0.279 nan 8.250 nan 0.000 0.446 50 M N 0.069 119.657 119.600 -0.019 0.000 2.394 50 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 50 M C 1.920 178.213 176.300 -0.013 0.000 1.073 50 M CA 1.189 56.483 55.300 -0.010 0.000 1.111 50 M CB -0.062 32.540 32.600 0.004 0.000 1.401 50 M HN 0.074 nan 8.290 nan 0.000 0.448 51 R N -0.265 120.225 120.500 -0.017 0.000 2.081 51 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 51 R C 2.148 178.442 176.300 -0.009 0.000 1.131 51 R CA 1.234 57.325 56.100 -0.015 0.000 0.960 51 R CB -0.600 29.689 30.300 -0.018 0.000 0.856 51 R HN 0.236 nan 8.270 nan 0.000 0.436 52 V N 1.091 120.996 119.914 -0.015 0.000 2.343 52 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 52 V C 2.478 178.566 176.094 -0.009 0.000 1.051 52 V CA 1.996 64.288 62.300 -0.012 0.000 1.036 52 V CB -0.709 31.099 31.823 -0.024 0.000 0.654 52 V HN 0.396 nan 8.190 nan 0.000 0.451 53 A N 0.528 123.334 122.820 -0.024 0.000 1.902 53 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 53 A C 2.412 180.004 177.584 0.012 0.000 1.181 53 A CA 1.880 53.905 52.037 -0.020 0.000 0.623 53 A CB -1.200 17.776 19.000 -0.039 0.000 0.818 53 A HN 0.529 nan 8.150 nan 0.000 0.443 54 G N -0.842 107.967 108.800 0.015 0.000 2.422 54 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 54 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 54 G C 1.721 176.645 174.900 0.040 0.000 1.140 54 G CA 0.968 46.087 45.100 0.030 0.000 0.775 54 G HN 0.550 nan 8.290 nan 0.000 0.545 55 R N -0.153 120.368 120.500 0.035 0.000 2.092 55 R HA 0.107 4.446 4.340 -0.001 0.000 0.231 55 R C 2.461 178.810 176.300 0.081 0.000 1.119 55 R CA 0.827 56.957 56.100 0.049 0.000 0.970 55 R CB -0.256 30.068 30.300 0.040 0.000 0.864 55 R HN 0.409 nan 8.270 nan 0.000 0.440 56 I N 0.527 121.151 120.570 0.090 0.000 2.252 56 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 56 I C 2.489 178.687 176.117 0.136 0.000 1.102 56 I CA 1.194 62.594 61.300 0.166 0.000 1.385 56 I CB -0.285 37.781 38.000 0.110 0.000 1.064 56 I HN 0.258 nan 8.210 nan 0.000 0.414 57 A N 0.695 123.555 122.820 0.066 0.000 1.933 57 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 57 A C 2.529 180.113 177.584 -0.001 0.000 1.175 57 A CA 1.815 53.871 52.037 0.032 0.000 0.628 57 A CB -0.808 18.212 19.000 0.034 0.000 0.814 57 A HN 0.427 nan 8.150 nan 0.000 0.444 58 A N -0.513 122.319 122.820 0.021 0.000 1.933 58 A HA 0.121 4.440 4.320 -0.001 0.000 0.218 58 A C 2.379 179.917 177.584 -0.076 0.000 1.175 58 A CA 1.886 53.931 52.037 0.013 0.000 0.628 58 A CB -1.291 17.744 19.000 0.058 0.000 0.814 58 A HN 0.724 nan 8.150 nan 0.000 0.444 59 G N -0.784 107.946 108.800 -0.118 0.000 2.422 59 G HA2 0.082 4.041 3.960 -0.001 0.000 0.218 59 G HA3 0.082 4.041 3.960 -0.001 0.000 0.218 59 G C 1.658 175.983 174.900 -0.958 0.000 1.140 59 G CA 1.249 46.111 45.100 -0.397 0.000 0.775 59 G HN 0.750 nan 8.290 nan 0.000 0.545 60 A N 0.504 122.869 122.820 -0.758 0.000 1.897 60 A HA 0.140 4.460 4.320 -0.001 0.000 0.215 60 A C 2.302 179.703 177.584 -0.305 0.000 1.181 60 A CA 1.513 53.199 52.037 -0.585 0.000 0.620 60 A CB -0.408 18.512 19.000 -0.133 0.000 0.821 60 A HN 0.430 nan 8.150 nan 0.000 0.443 61 L N 0.029 121.147 121.223 -0.175 0.000 2.012 61 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 61 L C 2.598 179.421 176.870 -0.078 0.000 1.073 61 L CA 2.328 57.128 54.840 -0.066 0.000 0.748 61 L CB -0.882 41.188 42.059 0.018 0.000 0.891 61 L HN 0.330 nan 8.230 nan 0.000 0.431 62 A N -0.873 121.886 122.820 -0.101 0.000 1.902 62 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 62 A C 2.147 179.628 177.584 -0.171 0.000 1.181 62 A CA 1.659 53.651 52.037 -0.075 0.000 0.623 62 A CB -0.583 18.381 19.000 -0.061 0.000 0.818 62 A HN 0.551 nan 8.150 nan 0.000 0.443 63 E N -0.058 119.992 120.200 -0.250 0.000 2.077 63 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 63 E C 2.339 178.828 176.600 -0.185 0.000 0.989 63 E CA 1.296 57.580 56.400 -0.194 0.000 0.800 63 E CB -0.608 28.971 29.700 -0.201 0.000 0.746 63 E HN 0.577 nan 8.360 nan 0.000 0.452 64 A N 0.987 123.681 122.820 -0.210 0.000 1.930 64 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 64 A C 2.470 179.822 177.584 -0.387 0.000 1.175 64 A CA 1.685 53.591 52.037 -0.218 0.000 0.627 64 A CB -0.924 17.976 19.000 -0.166 0.000 0.815 64 A HN 0.326 nan 8.150 nan 0.000 0.443 65 G N -0.121 108.316 108.800 -0.604 0.000 2.422 65 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 65 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 65 G C 1.605 176.095 174.900 -0.682 0.000 1.146 65 G CA 1.064 45.382 45.100 -1.303 0.000 0.769 65 G HN 0.583 nan 8.290 nan 0.000 0.547 66 K N 0.494 120.685 120.400 -0.348 0.000 2.209 66 K HA 0.076 4.395 4.320 -0.001 0.000 0.204 66 K C 2.557 179.064 176.600 -0.154 0.000 1.048 66 K CA 0.848 57.027 56.287 -0.180 0.000 0.940 66 K CB -0.076 32.360 32.500 -0.107 0.000 0.729 66 K HN 0.291 nan 8.250 nan 0.000 0.451 67 A N 0.955 123.667 122.820 -0.180 0.000 2.238 67 A HA 0.060 4.379 4.320 -0.001 0.000 0.208 67 A C 0.620 178.128 177.584 -0.127 0.000 1.177 67 A CA -0.012 51.950 52.037 -0.125 0.000 0.804 67 A CB 0.192 19.127 19.000 -0.108 0.000 0.823 67 A HN -0.003 nan 8.150 nan 0.000 0.482 68 V N 1.174 120.979 119.914 -0.181 0.000 2.446 68 V HA 0.452 4.571 4.120 -0.001 0.000 0.276 68 V C 0.423 176.480 176.094 -0.061 0.000 1.030 68 V CA 0.770 62.993 62.300 -0.130 0.000 1.033 68 V CB -0.119 31.612 31.823 -0.154 0.000 0.993 68 V HN 0.632 nan 8.190 nan 0.000 0.477 69 A N 7.086 129.882 122.820 -0.040 0.000 2.594 69 A HA 0.774 5.093 4.320 -0.001 0.000 0.296 69 A C -3.198 174.380 177.584 -0.010 0.000 1.061 69 A CA -1.396 50.631 52.037 -0.016 0.000 0.689 69 A CB 1.747 20.735 19.000 -0.019 0.000 1.280 69 A HN 0.560 nan 8.150 nan 0.000 0.406 70 P HA 0.424 nan 4.420 nan 0.000 0.268 70 P C 1.066 178.366 177.300 -0.000 0.000 1.204 70 P CA 1.866 64.970 63.100 0.006 0.000 0.768 70 P CB 0.968 32.679 31.700 0.019 0.000 0.842 71 G N 1.007 109.805 108.800 -0.003 0.000 2.481 71 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.200 71 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.200 71 G C 0.018 174.911 174.900 -0.013 0.000 1.012 71 G CA -0.217 44.880 45.100 -0.006 0.000 0.676 71 G HN 0.496 nan 8.290 nan 0.000 0.488 72 V N 2.773 122.675 119.914 -0.019 0.000 3.003 72 V HA 0.578 4.697 4.120 -0.001 0.000 0.305 72 V C 1.183 177.260 176.094 -0.028 0.000 1.078 72 V CA 0.449 62.733 62.300 -0.027 0.000 1.083 72 V CB 1.279 33.080 31.823 -0.038 0.000 1.039 72 V HN 0.812 nan 8.190 nan 0.000 0.481 73 T N -1.110 113.426 114.554 -0.029 0.000 2.934 73 T HA 0.288 4.637 4.350 -0.001 0.000 0.283 73 T C 1.194 175.873 174.700 -0.035 0.000 1.005 73 T CA 0.114 62.197 62.100 -0.028 0.000 1.041 73 T CB 1.379 70.232 68.868 -0.025 0.000 1.042 73 T HN 0.871 nan 8.240 nan 0.000 0.505 74 T N -1.420 113.115 114.554 -0.032 0.000 2.867 74 T HA -0.124 4.225 4.350 -0.001 0.000 0.268 74 T C 1.470 176.151 174.700 -0.032 0.000 1.057 74 T CA 1.412 63.491 62.100 -0.035 0.000 1.136 74 T CB -0.741 68.110 68.868 -0.028 0.000 0.874 74 T HN 0.732 nan 8.240 nan 0.000 0.466 75 D N 1.602 121.983 120.400 -0.031 0.000 2.133 75 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 75 D C 2.158 178.434 176.300 -0.040 0.000 0.997 75 D CA 1.438 55.416 54.000 -0.038 0.000 0.840 75 D CB -0.275 40.501 40.800 -0.040 0.000 0.947 75 D HN 0.513 nan 8.370 nan 0.000 0.452 76 E N -0.084 120.093 120.200 -0.038 0.000 2.110 76 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 76 E C 2.120 178.695 176.600 -0.041 0.000 0.988 76 E CA 0.948 57.325 56.400 -0.038 0.000 0.804 76 E CB -0.389 29.290 29.700 -0.036 0.000 0.745 76 E HN 0.425 nan 8.360 nan 0.000 0.458 77 L N 0.293 121.486 121.223 -0.048 0.000 2.042 77 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 77 L C 2.310 179.159 176.870 -0.036 0.000 1.076 77 L CA 1.849 56.653 54.840 -0.060 0.000 0.749 77 L CB -0.556 41.460 42.059 -0.072 0.000 0.893 77 L HN 0.268 nan 8.230 nan 0.000 0.432 78 D N -0.276 120.110 120.400 -0.022 0.000 2.117 78 D HA -0.226 4.414 4.640 -0.001 0.000 0.197 78 D C 2.397 178.703 176.300 0.011 0.000 0.987 78 D CA 0.845 54.846 54.000 0.002 0.000 0.829 78 D CB 0.063 40.860 40.800 -0.005 0.000 0.961 78 D HN -0.065 nan 8.370 nan 0.000 0.460 79 R N 0.434 120.922 120.500 -0.021 0.000 2.105 79 R HA -0.099 4.240 4.340 -0.001 0.000 0.239 79 R C 2.078 178.396 176.300 0.029 0.000 1.135 79 R CA 0.790 56.876 56.100 -0.024 0.000 0.967 79 R CB -0.616 29.660 30.300 -0.040 0.000 0.861 79 R HN 0.359 nan 8.270 nan 0.000 0.442 80 I N 0.249 120.829 120.570 0.017 0.000 2.233 80 I HA -0.149 4.020 4.170 -0.001 0.000 0.243 80 I C 2.375 178.530 176.117 0.062 0.000 1.093 80 I CA 1.253 62.570 61.300 0.029 0.000 1.380 80 I CB -1.342 36.650 38.000 -0.014 0.000 1.067 80 I HN 0.092 nan 8.210 nan 0.000 0.413 81 A N 0.005 122.848 122.820 0.037 0.000 1.898 81 A HA -0.277 4.042 4.320 -0.001 0.000 0.216 81 A C 2.266 179.906 177.584 0.094 0.000 1.181 81 A CA 1.940 54.000 52.037 0.040 0.000 0.620 81 A CB -1.115 17.887 19.000 0.003 0.000 0.819 81 A HN 0.547 nan 8.150 nan 0.000 0.442 82 H N -0.134 118.932 119.070 -0.008 0.000 2.290 82 H HA -0.193 4.362 4.556 -0.001 0.000 0.298 82 H C 2.095 177.412 175.328 -0.019 0.000 1.087 82 H CA 2.171 58.197 56.048 -0.036 0.000 1.291 82 H CB -0.086 29.643 29.762 -0.056 0.000 1.369 82 H HN 0.648 nan 8.280 nan 0.000 0.492 83 E N -0.913 119.409 120.200 0.203 0.000 2.153 83 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 83 E C 1.882 178.529 176.600 0.079 0.000 0.988 83 E CA 1.098 57.576 56.400 0.130 0.000 0.811 83 E CB -0.351 29.416 29.700 0.111 0.000 0.746 83 E HN 0.695 nan 8.360 nan 0.000 0.466 84 Y N 1.119 121.409 120.300 -0.016 0.000 2.263 84 Y HA -0.097 4.452 4.550 -0.002 0.000 0.292 84 Y C 1.919 177.787 175.900 -0.053 0.000 1.130 84 Y CA 1.330 59.415 58.100 -0.025 0.000 1.179 84 Y CB -0.035 38.413 38.460 -0.021 0.000 0.998 84 Y HN 0.016 nan 8.280 nan 0.000 0.532 85 L N -1.353 119.930 121.223 0.100 0.000 1.976 85 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 85 L C 2.369 179.151 176.870 -0.147 0.000 1.071 85 L CA 1.343 56.169 54.840 -0.024 0.000 0.746 85 L CB -0.942 41.039 42.059 -0.130 0.000 0.890 85 L HN 0.041 nan 8.230 nan 0.000 0.432 86 V N -0.099 119.687 119.914 -0.214 0.000 2.392 86 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 86 V C 1.851 177.876 176.094 -0.116 0.000 1.059 86 V CA 2.064 64.231 62.300 -0.221 0.000 1.051 86 V CB -0.546 31.149 31.823 -0.214 0.000 0.658 86 V HN 0.436 nan 8.190 nan 0.000 0.455 87 D N -0.213 120.125 120.400 -0.103 0.000 2.264 87 D HA -0.087 4.552 4.640 -0.001 0.000 0.208 87 D C 1.717 177.957 176.300 -0.100 0.000 0.966 87 D CA 0.774 54.722 54.000 -0.087 0.000 0.864 87 D CB -0.103 40.608 40.800 -0.150 0.000 0.933 87 D HN 0.386 nan 8.370 nan 0.000 0.499 88 N N -0.592 118.015 118.700 -0.154 0.000 2.235 88 N HA 0.107 4.847 4.740 -0.001 0.000 0.209 88 N C 0.818 176.322 175.510 -0.011 0.000 1.122 88 N CA 0.529 53.510 53.050 -0.116 0.000 0.845 88 N CB 1.354 39.720 38.487 -0.201 0.000 1.004 88 N HN 0.154 nan 8.380 nan 0.000 0.499 89 G N 0.643 109.450 108.800 0.011 0.000 2.143 89 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.248 89 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.248 89 G C 0.089 174.913 174.900 -0.128 0.000 0.991 89 G CA 0.319 45.426 45.100 0.012 0.000 0.689 89 G HN 0.549 nan 8.290 nan 0.000 0.522 90 A N -0.724 122.016 122.820 -0.132 0.000 2.325 90 A HA 0.773 5.093 4.320 -0.001 0.000 0.333 90 A C -0.506 177.007 177.584 -0.117 0.000 1.155 90 A CA -0.650 51.326 52.037 -0.101 0.000 0.814 90 A CB 1.198 20.162 19.000 -0.060 0.000 1.206 90 A HN 1.233 nan 8.150 nan 0.000 0.482 91 Y N 2.238 122.465 120.300 -0.123 0.000 2.310 91 Y HA 0.524 5.073 4.550 -0.002 0.000 0.326 91 Y C -2.427 173.431 175.900 -0.070 0.000 1.151 91 Y CA -2.173 55.862 58.100 -0.107 0.000 1.195 91 Y CB 1.636 40.087 38.460 -0.014 0.000 1.210 91 Y HN 0.401 nan 8.280 nan 0.000 0.483 92 P HA 0.169 nan 4.420 nan 0.000 0.284 92 P C -0.049 177.206 177.300 -0.075 0.000 1.343 92 P CA 0.159 63.075 63.100 -0.306 0.000 0.826 92 P CB 1.166 32.655 31.700 -0.351 0.000 0.956 93 S N 1.688 117.422 115.700 0.057 0.000 2.419 93 S HA -0.173 4.297 4.470 -0.001 0.000 0.235 93 S C 1.783 176.495 174.600 0.185 0.000 1.019 93 S CA 2.042 60.314 58.200 0.120 0.000 0.982 93 S CB -1.055 61.958 63.200 -0.313 0.000 0.789 93 S HN 0.609 nan 8.310 nan 0.000 0.490 94 T N -0.156 114.454 114.554 0.093 0.000 3.035 94 T HA 0.102 4.452 4.350 -0.001 0.000 0.268 94 T C 0.591 175.514 174.700 0.372 0.000 1.109 94 T CA 0.037 62.241 62.100 0.173 0.000 1.119 94 T CB -0.471 68.326 68.868 -0.118 0.000 0.900 94 T HN 0.192 nan 8.240 nan 0.000 0.503 95 L N 2.474 123.902 121.223 0.342 0.000 2.485 95 L HA 0.535 4.874 4.340 -0.001 0.000 0.279 95 L C 1.210 178.368 176.870 0.481 0.000 1.124 95 L CA 1.084 56.127 54.840 0.339 0.000 0.888 95 L CB -0.454 41.670 42.059 0.109 0.000 1.217 95 L HN 0.524 nan 8.230 nan 0.000 0.464 96 G N 3.140 112.185 108.800 0.408 0.000 2.141 96 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.242 96 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.242 96 G C -0.144 175.057 174.900 0.502 0.000 0.982 96 G CA 0.191 45.530 45.100 0.399 0.000 0.662 96 G HN 0.684 nan 8.290 nan 0.000 0.527 97 Y N 1.949 122.455 120.300 0.343 0.000 2.452 97 Y HA 0.456 5.005 4.550 -0.001 0.000 0.348 97 Y C 1.243 177.263 175.900 0.200 0.000 0.985 97 Y CA -0.528 57.626 58.100 0.090 0.000 1.214 97 Y CB 0.134 38.590 38.460 -0.007 0.000 1.136 97 Y HN 0.332 nan 8.280 nan 0.000 0.523 98 K N 4.633 124.904 120.400 -0.214 0.000 3.077 98 K HA -0.260 4.059 4.320 -0.001 0.000 0.264 98 K C 0.997 177.729 176.600 0.219 0.000 1.008 98 K CA 0.810 57.028 56.287 -0.115 0.000 0.740 98 K CB -1.704 30.596 32.500 -0.334 0.000 1.273 98 K HN 1.230 nan 8.250 nan 0.000 0.477 99 G N 0.126 109.073 108.800 0.244 0.000 2.205 99 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.261 99 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.261 99 G C 0.178 175.290 174.900 0.353 0.000 0.980 99 G CA 0.227 45.492 45.100 0.276 0.000 0.632 99 G HN 0.440 nan 8.290 nan 0.000 0.533 100 F N 3.424 123.520 119.950 0.243 0.000 2.612 100 F HA 0.355 4.881 4.527 -0.001 0.000 0.389 100 F C -0.041 175.718 175.800 -0.069 0.000 1.055 100 F CA -0.593 57.301 58.000 -0.176 0.000 1.232 100 F CB 0.993 39.603 39.000 -0.650 0.000 1.044 100 F HN 0.003 nan 8.300 nan 0.000 0.560 101 P HA -0.003 nan 4.420 nan 0.000 0.255 101 P C -0.408 176.727 177.300 -0.275 0.000 1.248 101 P CA 0.777 63.671 63.100 -0.343 0.000 0.807 101 P CB 0.500 32.015 31.700 -0.309 0.000 1.150 102 K N -1.077 119.111 120.400 -0.354 0.000 2.261 102 K HA 0.427 4.746 4.320 -0.001 0.000 0.242 102 K C 0.804 177.537 176.600 0.223 0.000 1.083 102 K CA -0.716 55.536 56.287 -0.059 0.000 0.880 102 K CB 0.630 33.062 32.500 -0.113 0.000 1.353 102 K HN -0.342 nan 8.250 nan 0.000 0.486 103 S N -0.108 115.697 115.700 0.174 0.000 2.556 103 S HA 0.099 4.568 4.470 -0.001 0.000 0.216 103 S C 0.448 175.111 174.600 0.105 0.000 0.970 103 S CA -0.356 57.931 58.200 0.146 0.000 0.912 103 S CB -0.520 62.794 63.200 0.190 0.000 0.790 103 S HN 0.632 nan 8.310 nan 0.000 0.504 104 C N -1.130 118.263 119.300 0.156 0.000 3.275 104 C HA 0.696 5.155 4.460 -0.001 0.000 0.340 104 C C -0.986 174.080 174.990 0.126 0.000 1.366 104 C CA -1.654 57.408 59.018 0.073 0.000 1.227 104 C CB 0.335 28.099 27.740 0.038 0.000 1.512 104 C HN 0.203 nan 8.230 nan 0.000 0.461 105 C N 2.352 121.669 119.300 0.028 0.000 2.329 105 C HA 0.866 5.325 4.460 -0.001 0.000 0.329 105 C C 0.594 175.601 174.990 0.029 0.000 1.275 105 C CA 0.032 59.089 59.018 0.064 0.000 1.726 105 C CB 0.727 28.459 27.740 -0.014 0.000 2.291 105 C HN 1.065 nan 8.230 nan 0.000 0.514 106 T N 0.248 114.819 114.554 0.029 0.000 2.791 106 T HA 0.550 4.899 4.350 -0.001 0.000 0.288 106 T C -0.453 174.209 174.700 -0.063 0.000 0.999 106 T CA -0.312 61.774 62.100 -0.023 0.000 0.952 106 T CB 0.891 69.747 68.868 -0.020 0.000 0.938 106 T HN 0.521 nan 8.240 nan 0.000 0.444 107 S N 3.978 119.613 115.700 -0.108 0.000 2.622 107 S HA 0.415 4.884 4.470 -0.001 0.000 0.283 107 S C 0.011 174.482 174.600 -0.214 0.000 1.197 107 S CA -0.740 57.358 58.200 -0.170 0.000 1.146 107 S CB 0.114 63.198 63.200 -0.194 0.000 1.007 107 S HN 0.651 nan 8.310 nan 0.000 0.478 108 L N 3.346 124.430 121.223 -0.232 0.000 2.395 108 L HA 0.323 4.662 4.340 -0.001 0.000 0.269 108 L C 1.079 177.674 176.870 -0.457 0.000 1.133 108 L CA -0.383 54.266 54.840 -0.319 0.000 0.812 108 L CB 0.340 42.237 42.059 -0.271 0.000 1.125 108 L HN 0.576 nan 8.230 nan 0.000 0.452 109 N N 1.858 120.120 118.700 -0.729 0.000 1.366 109 N HA -0.345 4.394 4.740 -0.001 0.000 0.141 109 N C 1.126 176.248 175.510 -0.647 0.000 0.460 109 N CA 2.074 54.359 53.050 -1.276 0.000 1.090 109 N CB -0.743 36.648 38.487 -1.827 0.000 1.396 109 N HN 0.839 nan 8.380 nan 0.000 0.443 110 E N 2.340 122.275 120.200 -0.441 0.000 2.516 110 E HA 0.015 4.364 4.350 -0.001 0.000 0.199 110 E C 0.026 176.534 176.600 -0.153 0.000 1.069 110 E CA 0.286 56.619 56.400 -0.113 0.000 0.876 110 E CB -0.251 29.485 29.700 0.060 0.000 0.843 110 E HN 0.352 nan 8.360 nan 0.000 0.530 111 V N 2.614 122.380 119.914 -0.247 0.000 2.427 111 V HA 0.045 4.164 4.120 -0.001 0.000 0.268 111 V C 1.779 177.702 176.094 -0.285 0.000 1.046 111 V CA -0.153 61.968 62.300 -0.298 0.000 0.970 111 V CB 0.697 32.321 31.823 -0.332 0.000 1.001 111 V HN 0.151 nan 8.190 nan 0.000 0.476 112 I N 4.029 124.407 120.570 -0.319 0.000 2.252 112 I HA -0.058 4.111 4.170 -0.001 0.000 0.245 112 I C 0.971 176.835 176.117 -0.422 0.000 1.102 112 I CA 1.318 62.406 61.300 -0.355 0.000 1.385 112 I CB 0.059 37.785 38.000 -0.457 0.000 1.064 112 I HN 0.868 nan 8.210 nan 0.000 0.414 113 C N -2.966 116.032 119.300 -0.502 0.000 3.231 113 C HA 0.338 4.797 4.460 -0.001 0.000 0.343 113 C C 0.253 175.024 174.990 -0.365 0.000 1.349 113 C CA -0.982 57.742 59.018 -0.490 0.000 1.209 113 C CB 1.029 28.307 27.740 -0.769 0.000 1.475 113 C HN 0.683 nan 8.230 nan 0.000 0.460 114 H N -0.780 118.207 119.070 -0.138 0.000 2.899 114 H HA -0.119 4.436 4.556 -0.002 0.000 0.282 114 H C 0.971 176.330 175.328 0.051 0.000 1.198 114 H CA 0.556 56.589 56.048 -0.025 0.000 1.140 114 H CB -1.292 28.572 29.762 0.171 0.000 1.317 114 H HN 1.296 nan 8.280 nan 0.000 0.375 115 G N 0.741 109.571 108.800 0.050 0.000 2.432 115 G HA2 0.352 4.311 3.960 -0.001 0.000 0.239 115 G HA3 0.352 4.311 3.960 -0.001 0.000 0.239 115 G C 0.227 175.204 174.900 0.129 0.000 1.291 115 G CA -0.288 44.809 45.100 -0.005 0.000 0.863 115 G HN 0.322 nan 8.290 nan 0.000 0.560 116 I N 3.462 124.085 120.570 0.090 0.000 2.321 116 I HA 0.190 4.359 4.170 -0.001 0.000 0.291 116 I C -1.968 174.142 176.117 -0.011 0.000 0.998 116 I CA -2.030 59.269 61.300 -0.002 0.000 1.227 116 I CB 2.202 40.120 38.000 -0.137 0.000 1.368 116 I HN 0.249 nan 8.210 nan 0.000 0.466 117 P HA -0.016 nan 4.420 nan 0.000 0.261 117 P C -1.265 176.014 177.300 -0.036 0.000 1.183 117 P CA 0.328 63.416 63.100 -0.020 0.000 0.761 117 P CB 0.398 32.086 31.700 -0.021 0.000 0.785 118 D N 0.041 120.432 120.400 -0.015 0.000 3.158 118 D HA 0.099 4.738 4.640 -0.001 0.000 0.314 118 D C 0.709 177.003 176.300 -0.010 0.000 1.308 118 D CA -0.356 53.637 54.000 -0.012 0.000 1.001 118 D CB -0.535 40.275 40.800 0.016 0.000 1.389 118 D HN 0.157 nan 8.370 nan 0.000 0.595 119 S N -1.401 114.295 115.700 -0.006 0.000 2.481 119 S HA 0.013 4.483 4.470 -0.001 0.000 0.231 119 S C 0.766 175.364 174.600 -0.003 0.000 0.996 119 S CA 0.305 58.500 58.200 -0.008 0.000 0.942 119 S CB -1.100 62.094 63.200 -0.009 0.000 0.768 119 S HN 0.537 nan 8.310 nan 0.000 0.520 120 T N 3.286 117.845 114.554 0.008 0.000 2.765 120 T HA 0.154 4.503 4.350 -0.001 0.000 0.275 120 T C -0.100 174.597 174.700 -0.005 0.000 1.007 120 T CA 0.266 62.372 62.100 0.011 0.000 1.175 120 T CB 0.054 68.938 68.868 0.027 0.000 0.993 120 T HN 0.161 nan 8.240 nan 0.000 0.510 121 V N 6.031 125.942 119.914 -0.006 0.000 2.472 121 V HA 0.390 4.509 4.120 -0.001 0.000 0.290 121 V C 0.634 176.719 176.094 -0.016 0.000 1.037 121 V CA -0.864 61.429 62.300 -0.011 0.000 0.908 121 V CB 1.546 33.366 31.823 -0.006 0.000 0.985 121 V HN 0.732 nan 8.190 nan 0.000 0.454 122 I N 3.448 124.004 120.570 -0.023 0.000 2.474 122 I HA 0.327 4.496 4.170 -0.001 0.000 0.287 122 I C 0.523 176.635 176.117 -0.010 0.000 1.048 122 I CA 0.451 61.733 61.300 -0.030 0.000 1.383 122 I CB 1.511 39.487 38.000 -0.039 0.000 1.412 122 I HN 0.664 nan 8.210 nan 0.000 0.531 123 T N 3.464 118.018 114.554 -0.000 0.000 2.930 123 T HA 0.183 4.533 4.350 -0.001 0.000 0.290 123 T C -0.641 174.087 174.700 0.047 0.000 1.052 123 T CA -0.650 61.465 62.100 0.026 0.000 1.017 123 T CB 1.481 70.371 68.868 0.037 0.000 1.137 123 T HN 0.611 nan 8.240 nan 0.000 0.511 124 D N 0.543 120.976 120.400 0.055 0.000 2.586 124 D HA 0.346 4.986 4.640 -0.001 0.000 0.234 124 D C 1.414 177.781 176.300 0.112 0.000 1.132 124 D CA 2.325 56.367 54.000 0.070 0.000 0.860 124 D CB -0.110 40.725 40.800 0.059 0.000 1.159 124 D HN 0.963 nan 8.370 nan 0.000 0.490 125 G N 3.041 111.921 108.800 0.134 0.000 2.213 125 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.236 125 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.236 125 G C 0.179 175.275 174.900 0.328 0.000 0.991 125 G CA 0.108 45.337 45.100 0.215 0.000 0.629 125 G HN 0.617 nan 8.290 nan 0.000 0.517 126 D N 0.801 121.307 120.400 0.177 0.000 2.360 126 D HA 0.564 5.203 4.640 -0.001 0.000 0.242 126 D C 1.139 177.422 176.300 -0.028 0.000 1.184 126 D CA 0.583 54.571 54.000 -0.019 0.000 0.930 126 D CB 1.065 41.780 40.800 -0.142 0.000 1.161 126 D HN 0.811 nan 8.370 nan 0.000 0.447 127 I N -2.288 118.140 120.570 -0.237 0.000 2.569 127 I HA 0.662 4.831 4.170 -0.001 0.000 0.296 127 I C -1.027 174.967 176.117 -0.205 0.000 1.028 127 I CA -1.028 60.199 61.300 -0.122 0.000 1.082 127 I CB 2.228 40.202 38.000 -0.042 0.000 1.264 127 I HN 0.021 nan 8.210 nan 0.000 0.429 128 V N 5.258 125.115 119.914 -0.094 0.000 2.668 128 V HA 0.385 4.504 4.120 -0.001 0.000 0.304 128 V C -0.945 175.120 176.094 -0.048 0.000 1.071 128 V CA -0.419 61.822 62.300 -0.098 0.000 0.894 128 V CB 1.854 33.635 31.823 -0.070 0.000 1.008 128 V HN 0.950 nan 8.190 nan 0.000 0.425 129 N N 6.358 124.978 118.700 -0.133 0.000 2.472 129 N HA 0.433 5.172 4.740 -0.001 0.000 0.277 129 N C -1.027 174.447 175.510 -0.059 0.000 1.081 129 N CA -0.211 52.741 53.050 -0.162 0.000 0.973 129 N CB 1.164 39.510 38.487 -0.235 0.000 1.105 129 N HN 0.675 nan 8.380 nan 0.000 0.470 130 I N 2.146 122.725 120.570 0.015 0.000 2.389 130 I HA 0.184 4.353 4.170 -0.001 0.000 0.288 130 I C -0.432 175.683 176.117 -0.003 0.000 0.999 130 I CA -0.767 60.551 61.300 0.030 0.000 1.129 130 I CB 1.782 39.829 38.000 0.078 0.000 1.288 130 I HN 0.370 nan 8.210 nan 0.000 0.444 131 D N 6.705 127.096 120.400 -0.015 0.000 2.492 131 D HA 0.503 5.142 4.640 -0.001 0.000 0.248 131 D C -1.376 174.926 176.300 0.004 0.000 1.101 131 D CA -0.262 53.732 54.000 -0.010 0.000 0.840 131 D CB 2.295 43.093 40.800 -0.003 0.000 1.209 131 D HN 0.145 nan 8.370 nan 0.000 0.524 132 V N 3.069 122.989 119.914 0.010 0.000 2.577 132 V HA 0.485 4.604 4.120 -0.001 0.000 0.303 132 V C 0.037 176.138 176.094 0.011 0.000 1.042 132 V CA -0.655 61.648 62.300 0.005 0.000 0.872 132 V CB 2.062 33.880 31.823 -0.008 0.000 0.998 132 V HN 0.583 nan 8.190 nan 0.000 0.423 133 T N 3.609 118.155 114.554 -0.013 0.000 2.841 133 T HA 0.778 5.127 4.350 -0.001 0.000 0.283 133 T C -0.156 174.515 174.700 -0.048 0.000 1.000 133 T CA -0.366 61.703 62.100 -0.052 0.000 0.977 133 T CB 1.805 70.535 68.868 -0.231 0.000 0.979 133 T HN 0.968 nan 8.240 nan 0.000 0.446 134 A N 2.621 125.436 122.820 -0.008 0.000 2.330 134 A HA 0.723 5.042 4.320 -0.001 0.000 0.327 134 A C -1.550 176.054 177.584 0.034 0.000 1.155 134 A CA -0.656 51.387 52.037 0.010 0.000 0.803 134 A CB 0.763 19.769 19.000 0.009 0.000 1.208 134 A HN 0.859 nan 8.150 nan 0.000 0.477 135 Y N 2.795 123.022 120.300 -0.123 0.000 2.376 135 Y HA 0.696 5.245 4.550 -0.001 0.000 0.326 135 Y C -0.891 174.910 175.900 -0.165 0.000 0.970 135 Y CA -0.889 57.054 58.100 -0.262 0.000 1.248 135 Y CB 0.866 39.130 38.460 -0.326 0.000 1.117 135 Y HN 0.723 nan 8.280 nan 0.000 0.476 136 I N 4.138 124.357 120.570 -0.584 0.000 2.841 136 I HA 0.528 4.697 4.170 -0.001 0.000 0.298 136 I C 0.514 176.358 176.117 -0.454 0.000 1.304 136 I CA -0.216 60.826 61.300 -0.431 0.000 1.019 136 I CB 2.170 40.061 38.000 -0.182 0.000 1.282 136 I HN 0.733 nan 8.210 nan 0.000 0.432 137 G N 4.091 112.687 108.800 -0.340 0.000 2.203 137 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.263 137 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.263 137 G C 1.075 175.784 174.900 -0.320 0.000 1.012 137 G CA 0.634 45.583 45.100 -0.252 0.000 0.749 137 G HN 2.192 nan 8.290 nan 0.000 0.512 138 G N -2.997 105.451 108.800 -0.586 0.000 2.155 138 G HA2 0.101 4.060 3.960 -0.001 0.000 0.257 138 G HA3 0.101 4.060 3.960 -0.001 0.000 0.257 138 G C 0.855 175.569 174.900 -0.311 0.000 0.983 138 G CA 1.543 46.373 45.100 -0.451 0.000 0.676 138 G HN 2.400 nan 8.290 nan 0.000 0.528 139 V N -3.832 115.802 119.914 -0.465 0.000 3.102 139 V HA 0.888 5.008 4.120 -0.001 0.000 0.312 139 V C -0.093 175.892 176.094 -0.181 0.000 1.135 139 V CA -1.621 60.600 62.300 -0.132 0.000 1.022 139 V CB 1.957 33.762 31.823 -0.029 0.000 1.056 139 V HN 0.324 nan 8.190 nan 0.000 0.436 140 H N 0.442 119.578 119.070 0.109 0.000 2.573 140 H HA 0.809 5.364 4.556 -0.001 0.000 0.351 140 H C -0.137 175.203 175.328 0.021 0.000 1.163 140 H CA -0.068 56.019 56.048 0.066 0.000 1.205 140 H CB 2.376 32.157 29.762 0.031 0.000 1.605 140 H HN 1.179 nan 8.280 nan 0.000 0.525 141 G N 0.971 109.845 108.800 0.124 0.000 2.719 141 G HA2 0.284 4.243 3.960 -0.001 0.000 0.298 141 G HA3 0.284 4.243 3.960 -0.001 0.000 0.298 141 G C -1.552 173.388 174.900 0.068 0.000 1.433 141 G CA -0.410 44.736 45.100 0.078 0.000 1.034 141 G HN 0.495 nan 8.290 nan 0.000 0.517 142 D N 0.219 120.668 120.400 0.081 0.000 2.649 142 D HA 0.730 5.369 4.640 -0.001 0.000 0.249 142 D C -0.632 175.709 176.300 0.069 0.000 1.112 142 D CA -0.180 53.876 54.000 0.094 0.000 0.850 142 D CB 2.496 43.413 40.800 0.195 0.000 1.399 142 D HN 0.370 nan 8.370 nan 0.000 0.503 143 T N 1.936 116.516 114.554 0.044 0.000 2.894 143 T HA 0.696 5.045 4.350 -0.001 0.000 0.309 143 T C -1.628 173.050 174.700 -0.037 0.000 1.208 143 T CA -0.650 61.446 62.100 -0.007 0.000 1.016 143 T CB 0.953 69.827 68.868 0.011 0.000 1.192 143 T HN 0.619 nan 8.240 nan 0.000 0.491 144 N N 1.167 119.802 118.700 -0.108 0.000 2.708 144 N HA 0.822 5.561 4.740 -0.001 0.000 0.257 144 N C -1.631 173.712 175.510 -0.279 0.000 1.373 144 N CA -0.582 52.385 53.050 -0.138 0.000 0.843 144 N CB 1.619 40.032 38.487 -0.124 0.000 1.503 144 N HN 0.917 nan 8.380 nan 0.000 0.504 145 A N -0.370 122.200 122.820 -0.416 0.000 2.605 145 A HA 0.722 5.041 4.320 -0.001 0.000 0.294 145 A C -1.355 175.582 177.584 -1.079 0.000 1.062 145 A CA -0.722 50.733 52.037 -0.969 0.000 0.682 145 A CB 1.119 19.728 19.000 -0.651 0.000 1.278 145 A HN 0.648 nan 8.150 nan 0.000 0.410 146 T N 1.487 115.106 114.554 -1.558 0.000 2.795 146 T HA 0.656 5.005 4.350 -0.001 0.000 0.282 146 T C -1.023 173.293 174.700 -0.639 0.000 0.980 146 T CA 0.292 61.913 62.100 -0.798 0.000 1.012 146 T CB 0.043 68.549 68.868 -0.604 0.000 0.936 146 T HN 0.324 nan 8.240 nan 0.000 0.457 147 F N 4.335 124.211 119.950 -0.123 0.000 2.482 147 F HA 0.449 4.974 4.527 -0.002 0.000 0.331 147 F C -2.026 173.762 175.800 -0.020 0.000 1.115 147 F CA -2.638 55.341 58.000 -0.036 0.000 0.955 147 F CB 1.821 40.792 39.000 -0.048 0.000 1.136 147 F HN 0.295 nan 8.300 nan 0.000 0.452 148 P HA 0.333 nan 4.420 nan 0.000 0.279 148 P C -1.341 176.028 177.300 0.115 0.000 1.239 148 P CA -0.306 62.874 63.100 0.134 0.000 0.789 148 P CB 1.632 33.409 31.700 0.128 0.000 0.933 149 A N 2.894 125.766 122.820 0.088 0.000 2.285 149 A HA 0.686 5.005 4.320 -0.001 0.000 0.310 149 A C 0.770 178.397 177.584 0.071 0.000 1.266 149 A CA 0.106 52.180 52.037 0.062 0.000 0.832 149 A CB 0.030 19.049 19.000 0.031 0.000 1.163 149 A HN 0.856 nan 8.150 nan 0.000 0.499 150 G N 1.611 110.448 108.800 0.061 0.000 2.547 150 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.271 150 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.271 150 G C 0.060 175.003 174.900 0.071 0.000 1.209 150 G CA 0.272 45.407 45.100 0.059 0.000 0.959 150 G HN 0.934 nan 8.290 nan 0.000 0.563 151 D N 1.177 121.619 120.400 0.070 0.000 2.470 151 D HA 0.367 5.006 4.640 -0.001 0.000 0.226 151 D C 0.820 177.177 176.300 0.095 0.000 1.196 151 D CA 0.014 54.056 54.000 0.070 0.000 0.979 151 D CB 0.075 40.908 40.800 0.055 0.000 1.059 151 D HN 0.349 nan 8.370 nan 0.000 0.515 152 V N 2.608 122.590 119.914 0.113 0.000 2.649 152 V HA 0.308 4.427 4.120 -0.001 0.000 0.292 152 V C 1.062 177.227 176.094 0.118 0.000 1.055 152 V CA -0.972 61.425 62.300 0.161 0.000 1.023 152 V CB 1.187 33.120 31.823 0.183 0.000 0.992 152 V HN 0.600 nan 8.190 nan 0.000 0.480 153 A N 2.921 125.815 122.820 0.123 0.000 2.483 153 A HA 0.104 4.423 4.320 -0.001 0.000 0.238 153 A C 1.209 178.778 177.584 -0.025 0.000 1.070 153 A CA -0.193 51.841 52.037 -0.005 0.000 0.770 153 A CB -0.077 18.834 19.000 -0.149 0.000 1.008 153 A HN 0.929 nan 8.150 nan 0.000 0.497 154 D N 0.590 120.962 120.400 -0.047 0.000 2.158 154 D HA -0.183 4.456 4.640 -0.001 0.000 0.197 154 D C 1.653 177.920 176.300 -0.055 0.000 0.995 154 D CA 1.811 55.791 54.000 -0.032 0.000 0.846 154 D CB -0.105 40.675 40.800 -0.033 0.000 0.941 154 D HN 0.877 nan 8.370 nan 0.000 0.456 155 E N -0.211 119.899 120.200 -0.150 0.000 2.085 155 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 155 E C 1.722 178.261 176.600 -0.102 0.000 0.994 155 E CA 1.156 57.448 56.400 -0.179 0.000 0.801 155 E CB 0.014 29.496 29.700 -0.363 0.000 0.743 155 E HN 0.537 nan 8.360 nan 0.000 0.453 156 H N -0.978 118.071 119.070 -0.035 0.000 2.403 156 H HA 0.104 4.659 4.556 -0.002 0.000 0.298 156 H C 2.314 177.670 175.328 0.047 0.000 1.059 156 H CA 0.647 56.705 56.048 0.016 0.000 1.363 156 H CB 0.196 29.994 29.762 0.060 0.000 1.410 156 H HN 0.010 nan 8.280 nan 0.000 0.528 157 R N 0.505 121.096 120.500 0.151 0.000 2.091 157 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 157 R C 2.108 178.445 176.300 0.061 0.000 1.136 157 R CA 1.155 57.315 56.100 0.099 0.000 0.959 157 R CB -0.181 30.159 30.300 0.067 0.000 0.856 157 R HN 0.292 nan 8.270 nan 0.000 0.437 158 L N 0.194 121.442 121.223 0.040 0.000 2.056 158 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 158 L C 2.372 179.267 176.870 0.042 0.000 1.078 158 L CA 0.561 55.407 54.840 0.012 0.000 0.749 158 L CB -0.441 41.616 42.059 -0.002 0.000 0.901 158 L HN 0.198 nan 8.230 nan 0.000 0.433 159 L N -0.367 120.884 121.223 0.046 0.000 2.013 159 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 159 L C 2.370 179.244 176.870 0.006 0.000 1.073 159 L CA 1.791 56.575 54.840 -0.093 0.000 0.753 159 L CB -0.450 41.525 42.059 -0.140 0.000 0.890 159 L HN -0.078 nan 8.230 nan 0.000 0.432 160 V N -0.091 119.870 119.914 0.078 0.000 2.295 160 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 160 V C 2.327 178.487 176.094 0.110 0.000 1.049 160 V CA 1.992 64.394 62.300 0.169 0.000 1.024 160 V CB -0.824 31.100 31.823 0.168 0.000 0.648 160 V HN 0.461 nan 8.190 nan 0.000 0.447 161 D N -0.075 120.339 120.400 0.023 0.000 2.123 161 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 161 D C 2.417 178.683 176.300 -0.057 0.000 0.992 161 D CA 1.306 55.269 54.000 -0.061 0.000 0.833 161 D CB -0.242 40.532 40.800 -0.044 0.000 0.954 161 D HN 0.383 nan 8.370 nan 0.000 0.455 162 R N -0.295 120.220 120.500 0.025 0.000 2.148 162 R HA 0.031 4.370 4.340 -0.001 0.000 0.223 162 R C 2.157 178.591 176.300 0.222 0.000 1.088 162 R CA 0.977 57.179 56.100 0.171 0.000 0.985 162 R CB -0.094 30.278 30.300 0.119 0.000 0.880 162 R HN 0.089 nan 8.270 nan 0.000 0.451 163 T N 0.427 115.057 114.554 0.126 0.000 2.857 163 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 163 T C 1.705 176.389 174.700 -0.027 0.000 1.048 163 T CA 0.798 62.984 62.100 0.143 0.000 1.139 163 T CB -0.045 68.959 68.868 0.226 0.000 0.874 163 T HN 0.233 nan 8.240 nan 0.000 0.455 164 R N 0.957 121.217 120.500 -0.400 0.000 2.073 164 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 164 R C 2.435 178.499 176.300 -0.393 0.000 1.134 164 R CA 1.712 57.267 56.100 -0.908 0.000 0.952 164 R CB -0.163 29.352 30.300 -1.308 0.000 0.850 164 R HN 0.233 nan 8.270 nan 0.000 0.433 165 E N 0.486 120.531 120.200 -0.259 0.000 2.077 165 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 165 E C 1.678 178.076 176.600 -0.337 0.000 0.989 165 E CA 1.756 58.000 56.400 -0.260 0.000 0.800 165 E CB -0.271 29.312 29.700 -0.195 0.000 0.746 165 E HN 0.419 nan 8.360 nan 0.000 0.452 166 A N -0.339 122.350 122.820 -0.218 0.000 1.883 166 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 166 A C 2.473 180.010 177.584 -0.077 0.000 1.186 166 A CA 2.344 54.303 52.037 -0.129 0.000 0.624 166 A CB -1.198 17.906 19.000 0.174 0.000 0.822 166 A HN 0.396 nan 8.150 nan 0.000 0.444 167 T N 0.026 114.549 114.554 -0.053 0.000 2.746 167 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 167 T C 1.961 176.652 174.700 -0.015 0.000 1.039 167 T CA 1.666 63.761 62.100 -0.010 0.000 1.142 167 T CB -0.254 68.623 68.868 0.014 0.000 0.866 167 T HN 0.289 nan 8.240 nan 0.000 0.444 168 M N 1.087 120.644 119.600 -0.071 0.000 2.132 168 M HA 0.041 4.520 4.480 -0.001 0.000 0.263 168 M C 2.280 178.539 176.300 -0.069 0.000 1.065 168 M CA 1.371 56.636 55.300 -0.059 0.000 1.122 168 M CB -1.085 31.457 32.600 -0.095 0.000 1.365 168 M HN 0.204 nan 8.290 nan 0.000 0.411 169 R N -0.076 120.352 120.500 -0.121 0.000 2.105 169 R HA -0.086 4.253 4.340 -0.001 0.000 0.239 169 R C 2.305 178.583 176.300 -0.038 0.000 1.135 169 R CA 1.534 57.572 56.100 -0.102 0.000 0.967 169 R CB -0.568 29.626 30.300 -0.176 0.000 0.861 169 R HN 0.405 nan 8.270 nan 0.000 0.442 170 A N 1.246 124.060 122.820 -0.010 0.000 1.873 170 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 170 A C 2.157 179.773 177.584 0.054 0.000 1.186 170 A CA 1.128 53.188 52.037 0.038 0.000 0.616 170 A CB -0.457 18.587 19.000 0.073 0.000 0.823 170 A HN 0.172 nan 8.150 nan 0.000 0.442 171 I N -0.109 120.491 120.570 0.049 0.000 2.163 171 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 171 I C 2.151 178.280 176.117 0.019 0.000 1.085 171 I CA 1.616 62.944 61.300 0.047 0.000 1.347 171 I CB -0.387 37.629 38.000 0.027 0.000 1.044 171 I HN 0.301 nan 8.210 nan 0.000 0.408 172 N N 0.090 118.790 118.700 -0.001 0.000 2.519 172 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 172 N C 1.710 177.223 175.510 0.006 0.000 1.062 172 N CA 1.531 54.576 53.050 -0.008 0.000 0.910 172 N CB -0.148 38.326 38.487 -0.022 0.000 0.958 172 N HN 0.467 nan 8.380 nan 0.000 0.445 173 T N -3.334 111.232 114.554 0.021 0.000 3.081 173 T HA 0.130 4.479 4.350 -0.001 0.000 0.255 173 T C 0.582 175.310 174.700 0.047 0.000 1.113 173 T CA -0.170 61.947 62.100 0.029 0.000 1.082 173 T CB -0.256 68.629 68.868 0.029 0.000 0.939 173 T HN -0.214 nan 8.240 nan 0.000 0.506 174 V N 3.370 123.323 119.914 0.065 0.000 2.485 174 V HA 0.385 4.505 4.120 -0.001 0.000 0.287 174 V C 0.046 176.175 176.094 0.058 0.000 1.022 174 V CA 0.040 62.398 62.300 0.098 0.000 1.067 174 V CB -0.396 31.494 31.823 0.111 0.000 0.967 174 V HN 0.819 nan 8.190 nan 0.000 0.479 175 K N 5.964 126.406 120.400 0.069 0.000 2.578 175 K HA 0.556 4.875 4.320 -0.001 0.000 0.269 175 K C -3.292 173.342 176.600 0.058 0.000 0.941 175 K CA -1.748 54.567 56.287 0.047 0.000 0.847 175 K CB 2.241 34.759 32.500 0.030 0.000 1.397 175 K HN 0.260 nan 8.250 nan 0.000 0.422 176 P HA 0.059 nan 4.420 nan 0.000 0.268 176 P C 0.546 177.873 177.300 0.045 0.000 1.204 176 P CA 1.348 64.480 63.100 0.054 0.000 0.768 176 P CB 0.839 32.564 31.700 0.042 0.000 0.842 177 G N 1.895 110.725 108.800 0.050 0.000 2.176 177 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.253 177 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.253 177 G C 0.295 175.217 174.900 0.035 0.000 0.979 177 G CA 0.025 45.148 45.100 0.040 0.000 0.641 177 G HN 0.772 nan 8.290 nan 0.000 0.530 178 R N 0.830 121.354 120.500 0.040 0.000 2.486 178 R HA 0.711 5.050 4.340 -0.001 0.000 0.286 178 R C 0.778 177.093 176.300 0.026 0.000 0.999 178 R CA 0.043 56.161 56.100 0.030 0.000 0.993 178 R CB 0.744 31.064 30.300 0.032 0.000 1.084 178 R HN 0.640 nan 8.270 nan 0.000 0.487 179 A N 4.658 127.485 122.820 0.012 0.000 2.520 179 A HA 0.034 4.354 4.320 -0.001 0.000 0.245 179 A C 1.321 178.886 177.584 -0.031 0.000 1.072 179 A CA -0.247 51.787 52.037 -0.004 0.000 0.761 179 A CB 0.184 19.179 19.000 -0.009 0.000 1.004 179 A HN 0.987 nan 8.150 nan 0.000 0.499 180 L N 2.803 123.987 121.223 -0.064 0.000 2.129 180 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 180 L C 2.641 179.420 176.870 -0.151 0.000 1.087 180 L CA 2.255 57.003 54.840 -0.152 0.000 0.757 180 L CB -0.295 41.622 42.059 -0.238 0.000 0.896 180 L HN 1.016 nan 8.230 nan 0.000 0.434 181 S N -1.705 113.927 115.700 -0.114 0.000 2.507 181 S HA -0.096 4.373 4.470 -0.001 0.000 0.235 181 S C 1.717 176.272 174.600 -0.074 0.000 0.988 181 S CA 0.763 58.895 58.200 -0.113 0.000 0.944 181 S CB -0.481 62.668 63.200 -0.085 0.000 0.762 181 S HN 0.253 nan 8.310 nan 0.000 0.526 182 V N 1.693 121.578 119.914 -0.048 0.000 2.515 182 V HA -0.107 4.012 4.120 -0.001 0.000 0.250 182 V C 2.303 178.391 176.094 -0.009 0.000 1.058 182 V CA 1.535 63.825 62.300 -0.017 0.000 1.064 182 V CB -0.753 31.070 31.823 -0.001 0.000 0.675 182 V HN 0.522 nan 8.190 nan 0.000 0.461 183 I N 0.836 121.390 120.570 -0.027 0.000 2.142 183 I HA -0.182 3.987 4.170 -0.001 0.000 0.240 183 I C 2.626 178.755 176.117 0.020 0.000 1.078 183 I CA 1.925 63.226 61.300 0.003 0.000 1.343 183 I CB -0.928 37.057 38.000 -0.025 0.000 1.046 183 I HN 0.393 nan 8.210 nan 0.000 0.405 184 G N 0.115 108.894 108.800 -0.036 0.000 2.432 184 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 184 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 184 G C 1.786 176.710 174.900 0.039 0.000 1.135 184 G CA 0.502 45.592 45.100 -0.016 0.000 0.767 184 G HN 0.252 nan 8.290 nan 0.000 0.550 185 R N -0.261 120.249 120.500 0.017 0.000 2.073 185 R HA -0.045 4.294 4.340 -0.001 0.000 0.234 185 R C 2.648 178.991 176.300 0.070 0.000 1.134 185 R CA 1.453 57.579 56.100 0.044 0.000 0.952 185 R CB -0.350 29.965 30.300 0.025 0.000 0.850 185 R HN 0.270 nan 8.270 nan 0.000 0.433 186 V N 0.967 120.920 119.914 0.065 0.000 2.358 186 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 186 V C 2.264 178.432 176.094 0.122 0.000 1.047 186 V CA 1.762 64.109 62.300 0.078 0.000 1.035 186 V CB -0.305 31.548 31.823 0.049 0.000 0.658 186 V HN 0.326 nan 8.190 nan 0.000 0.452 187 I N -0.146 120.501 120.570 0.128 0.000 2.202 187 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 187 I C 2.580 178.827 176.117 0.216 0.000 1.091 187 I CA 1.899 63.304 61.300 0.174 0.000 1.368 187 I CB -0.294 37.808 38.000 0.170 0.000 1.058 187 I HN 0.361 nan 8.210 nan 0.000 0.410 188 E N 0.263 120.574 120.200 0.185 0.000 2.106 188 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 188 E C 2.281 178.969 176.600 0.147 0.000 0.984 188 E CA 1.275 57.783 56.400 0.180 0.000 0.806 188 E CB 0.053 29.860 29.700 0.179 0.000 0.750 188 E HN 0.295 nan 8.360 nan 0.000 0.458 189 S N -0.847 114.933 115.700 0.132 0.000 2.368 189 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 189 S C 1.853 176.516 174.600 0.106 0.000 1.030 189 S CA 1.104 59.359 58.200 0.092 0.000 0.999 189 S CB -0.392 62.857 63.200 0.082 0.000 0.844 189 S HN 0.526 nan 8.310 nan 0.000 0.459 190 Y N 1.754 122.089 120.300 0.058 0.000 2.263 190 Y HA 0.155 4.704 4.550 -0.002 0.000 0.292 190 Y C 2.398 178.393 175.900 0.157 0.000 1.130 190 Y CA 0.974 59.126 58.100 0.087 0.000 1.179 190 Y CB -0.739 37.802 38.460 0.135 0.000 0.998 190 Y HN 0.333 nan 8.280 nan 0.000 0.532 191 A N 0.185 123.162 122.820 0.262 0.000 1.930 191 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 191 A C 1.958 179.582 177.584 0.067 0.000 1.175 191 A CA 1.912 54.111 52.037 0.270 0.000 0.627 191 A CB -0.899 18.296 19.000 0.325 0.000 0.815 191 A HN 0.680 nan 8.150 nan 0.000 0.443 192 N N -1.046 117.662 118.700 0.013 0.000 2.396 192 N HA -0.118 4.621 4.740 -0.001 0.000 0.180 192 N C 1.923 177.301 175.510 -0.219 0.000 1.028 192 N CA 0.605 53.620 53.050 -0.059 0.000 0.893 192 N CB -0.134 38.340 38.487 -0.021 0.000 0.967 192 N HN 0.511 nan 8.380 nan 0.000 0.440 193 R N 0.683 120.956 120.500 -0.378 0.000 2.127 193 R HA -0.094 4.245 4.340 -0.001 0.000 0.238 193 R C 0.502 176.270 176.300 -0.887 0.000 1.134 193 R CA 1.300 56.990 56.100 -0.684 0.000 0.975 193 R CB -0.063 29.624 30.300 -1.022 0.000 0.865 193 R HN 0.211 nan 8.270 nan 0.000 0.447 194 F N -0.830 118.832 119.950 -0.481 0.000 2.639 194 F HA 0.332 4.858 4.527 -0.002 0.000 0.302 194 F C 1.349 176.745 175.800 -0.673 0.000 1.097 194 F CA 0.292 57.899 58.000 -0.656 0.000 1.294 194 F CB 1.284 39.697 39.000 -0.978 0.000 1.027 194 F HN 0.243 nan 8.300 nan 0.000 0.550 195 G N -0.596 108.029 108.800 -0.293 0.000 2.162 195 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 195 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 195 G C -0.011 174.915 174.900 0.042 0.000 0.976 195 G CA -0.236 44.791 45.100 -0.123 0.000 0.655 195 G HN 0.232 nan 8.290 nan 0.000 0.533 196 Y N 0.673 121.023 120.300 0.082 0.000 2.295 196 Y HA 0.585 5.134 4.550 -0.001 0.000 0.331 196 Y C 0.845 176.790 175.900 0.076 0.000 1.311 196 Y CA -1.765 56.386 58.100 0.085 0.000 1.430 196 Y CB 0.493 39.019 38.460 0.109 0.000 1.339 196 Y HN 0.089 nan 8.280 nan 0.000 0.552 197 N N -0.068 118.787 118.700 0.259 0.000 2.342 197 N HA 0.372 5.111 4.740 -0.001 0.000 0.293 197 N C -1.488 174.113 175.510 0.152 0.000 1.026 197 N CA -0.573 52.576 53.050 0.165 0.000 0.857 197 N CB 2.437 40.997 38.487 0.121 0.000 1.256 197 N HN 0.216 nan 8.380 nan 0.000 0.484 198 V N 1.982 121.986 119.914 0.150 0.000 2.432 198 V HA 0.167 4.286 4.120 -0.001 0.000 0.275 198 V C 0.714 176.895 176.094 0.144 0.000 1.043 198 V CA -0.811 61.588 62.300 0.165 0.000 0.925 198 V CB 1.478 33.434 31.823 0.222 0.000 0.985 198 V HN 0.339 nan 8.190 nan 0.000 0.466 199 V N 7.076 127.077 119.914 0.145 0.000 2.617 199 V HA 0.064 4.183 4.120 -0.001 0.000 0.304 199 V C 1.327 177.543 176.094 0.203 0.000 1.040 199 V CA 0.604 62.995 62.300 0.151 0.000 1.149 199 V CB 0.464 32.374 31.823 0.144 0.000 0.914 199 V HN 0.872 nan 8.190 nan 0.000 0.487 200 R N 1.850 122.407 120.500 0.096 0.000 2.221 200 R HA 0.089 4.428 4.340 -0.001 0.000 0.195 200 R C 1.096 177.441 176.300 0.075 0.000 0.956 200 R CA 0.185 56.305 56.100 0.032 0.000 1.064 200 R CB 0.083 30.124 30.300 -0.432 0.000 1.049 200 R HN 0.634 nan 8.270 nan 0.000 0.534 201 D N 0.020 120.390 120.400 -0.049 0.000 2.312 201 D HA -0.012 4.627 4.640 -0.001 0.000 0.211 201 D C -0.349 175.522 176.300 -0.715 0.000 0.964 201 D CA 0.998 54.796 54.000 -0.337 0.000 0.877 201 D CB 0.178 40.733 40.800 -0.408 0.000 0.924 201 D HN -0.020 nan 8.370 nan 0.000 0.515 202 F N -0.199 119.741 119.950 -0.017 0.000 2.495 202 F HA 0.431 4.957 4.527 -0.002 0.000 0.327 202 F C 0.910 176.763 175.800 0.089 0.000 1.103 202 F CA -0.868 57.126 58.000 -0.011 0.000 0.949 202 F CB 1.919 40.853 39.000 -0.110 0.000 1.142 202 F HN -0.348 nan 8.300 nan 0.000 0.457 203 T N -1.012 113.643 114.554 0.169 0.000 2.838 203 T HA 0.796 5.146 4.350 -0.001 0.000 0.292 203 T C -0.050 174.738 174.700 0.146 0.000 1.113 203 T CA -0.886 61.235 62.100 0.036 0.000 1.008 203 T CB 1.351 70.152 68.868 -0.111 0.000 1.259 203 T HN 0.776 nan 8.240 nan 0.000 0.520 204 G N -0.247 108.497 108.800 -0.093 0.000 2.616 204 G HA2 0.610 4.569 3.960 -0.001 0.000 0.268 204 G HA3 0.610 4.569 3.960 -0.001 0.000 0.268 204 G C -0.663 174.260 174.900 0.039 0.000 1.213 204 G CA -0.477 44.660 45.100 0.061 0.000 0.926 204 G HN 1.352 nan 8.290 nan 0.000 0.523 205 H N -3.570 115.476 119.070 -0.041 0.000 3.037 205 H HA 0.572 5.127 4.556 -0.001 0.000 0.336 205 H C 0.120 175.418 175.328 -0.051 0.000 1.323 205 H CA -0.686 55.307 56.048 -0.091 0.000 1.159 205 H CB 0.594 30.313 29.762 -0.072 0.000 1.882 205 H HN 0.813 nan 8.280 nan 0.000 0.535 206 G N 0.776 109.553 108.800 -0.038 0.000 2.491 206 G HA2 0.398 4.357 3.960 -0.001 0.000 0.238 206 G HA3 0.398 4.357 3.960 -0.001 0.000 0.238 206 G C -0.624 174.348 174.900 0.121 0.000 1.277 206 G CA -0.163 44.934 45.100 -0.005 0.000 0.851 206 G HN 0.853 nan 8.290 nan 0.000 0.573 207 I N 1.141 121.771 120.570 0.100 0.000 2.827 207 I HA 0.712 4.881 4.170 -0.001 0.000 0.298 207 I C 0.374 176.590 176.117 0.164 0.000 1.235 207 I CA -0.106 61.290 61.300 0.159 0.000 1.021 207 I CB 1.961 40.017 38.000 0.092 0.000 1.259 207 I HN 0.858 nan 8.210 nan 0.000 0.427 208 G N 2.451 111.388 108.800 0.229 0.000 2.927 208 G HA2 0.040 3.999 3.960 -0.001 0.000 0.111 208 G HA3 0.040 3.999 3.960 -0.001 0.000 0.111 208 G C 0.500 175.574 174.900 0.290 0.000 1.198 208 G CA 0.494 45.719 45.100 0.208 0.000 1.382 208 G HN 0.616 nan 8.290 nan 0.000 0.663 209 T N -0.133 114.577 114.554 0.261 0.000 3.085 209 T HA 0.256 4.605 4.350 -0.001 0.000 0.263 209 T C 1.043 176.010 174.700 0.444 0.000 1.127 209 T CA 1.827 64.109 62.100 0.303 0.000 1.103 209 T CB -0.622 68.369 68.868 0.205 0.000 0.921 209 T HN 1.113 nan 8.240 nan 0.000 0.510 210 T N -1.808 112.990 114.554 0.408 0.000 2.924 210 T HA 0.587 4.936 4.350 -0.001 0.000 0.291 210 T C 0.238 175.082 174.700 0.240 0.000 1.045 210 T CA -1.022 61.305 62.100 0.378 0.000 1.015 210 T CB 1.484 70.530 68.868 0.296 0.000 1.103 210 T HN -0.109 nan 8.240 nan 0.000 0.496 211 F N 1.189 120.988 119.950 -0.252 0.000 2.084 211 F HA 0.104 4.630 4.527 -0.002 0.000 0.296 211 F C 1.020 176.677 175.800 -0.238 0.000 1.111 211 F CA 0.947 58.616 58.000 -0.553 0.000 1.224 211 F CB -0.494 38.056 39.000 -0.749 0.000 0.991 211 F HN 0.649 nan 8.300 nan 0.000 0.471 212 H N 0.953 120.012 119.070 -0.018 0.000 2.792 212 H HA 0.158 4.713 4.556 -0.001 0.000 0.298 212 H C 0.210 175.589 175.328 0.085 0.000 1.042 212 H CA -0.151 55.849 56.048 -0.080 0.000 1.300 212 H CB 0.471 30.019 29.762 -0.357 0.000 1.431 212 H HN 0.186 nan 8.280 nan 0.000 0.496 213 N N 1.631 120.470 118.700 0.233 0.000 2.449 213 N HA 0.020 4.759 4.740 -0.001 0.000 0.191 213 N C 1.398 177.074 175.510 0.277 0.000 1.161 213 N CA 0.692 53.890 53.050 0.246 0.000 0.863 213 N CB 0.707 39.356 38.487 0.271 0.000 0.980 213 N HN 0.805 nan 8.380 nan 0.000 0.458 214 G N -0.588 108.340 108.800 0.213 0.000 2.436 214 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.204 214 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.204 214 G C -0.279 174.707 174.900 0.144 0.000 1.026 214 G CA -0.083 45.163 45.100 0.245 0.000 0.658 214 G HN 0.441 nan 8.290 nan 0.000 0.499 215 L N 2.581 123.716 121.223 -0.147 0.000 2.499 215 L HA 0.616 4.955 4.340 -0.001 0.000 0.273 215 L C 0.234 176.883 176.870 -0.369 0.000 1.195 215 L CA -0.081 54.289 54.840 -0.783 0.000 0.882 215 L CB 1.210 42.381 42.059 -1.479 0.000 1.133 215 L HN 0.242 nan 8.230 nan 0.000 0.483 216 V N 5.941 125.641 119.914 -0.355 0.000 2.555 216 V HA 0.491 4.610 4.120 -0.001 0.000 0.302 216 V C -0.507 175.382 176.094 -0.341 0.000 1.038 216 V CA -0.682 61.482 62.300 -0.226 0.000 0.887 216 V CB 2.010 33.747 31.823 -0.143 0.000 0.991 216 V HN 0.531 nan 8.190 nan 0.000 0.434 217 V N 6.316 126.025 119.914 -0.341 0.000 2.350 217 V HA 0.443 4.562 4.120 -0.001 0.000 0.285 217 V C -0.132 175.653 176.094 -0.515 0.000 1.014 217 V CA -0.449 61.581 62.300 -0.450 0.000 0.831 217 V CB 1.443 32.991 31.823 -0.458 0.000 1.000 217 V HN 0.621 nan 8.190 nan 0.000 0.433 218 L N 4.234 125.156 121.223 -0.501 0.000 2.375 218 L HA 0.453 4.792 4.340 -0.001 0.000 0.271 218 L C 0.857 177.403 176.870 -0.539 0.000 1.107 218 L CA -0.400 54.078 54.840 -0.603 0.000 0.806 218 L CB 0.737 42.337 42.059 -0.765 0.000 1.146 218 L HN 0.717 nan 8.230 nan 0.000 0.447 219 H N 0.434 119.427 119.070 -0.128 0.000 2.551 219 H HA 0.099 4.654 4.556 -0.002 0.000 0.271 219 H C -0.638 174.739 175.328 0.081 0.000 0.984 219 H CA -0.175 55.875 56.048 0.003 0.000 1.164 219 H CB 0.088 29.908 29.762 0.097 0.000 1.437 219 H HN 0.528 nan 8.280 nan 0.000 0.550 220 Y N -2.063 118.293 120.300 0.094 0.000 2.675 220 Y HA 0.414 4.963 4.550 -0.001 0.000 0.328 220 Y C -0.324 175.600 175.900 0.039 0.000 1.092 220 Y CA -2.083 56.063 58.100 0.078 0.000 1.190 220 Y CB 0.592 39.093 38.460 0.068 0.000 1.350 220 Y HN -0.234 nan 8.280 nan 0.000 0.525 221 D N 1.410 121.945 120.400 0.225 0.000 2.339 221 D HA 0.185 4.824 4.640 -0.001 0.000 0.256 221 D C -1.062 175.303 176.300 0.109 0.000 1.214 221 D CA 0.305 54.366 54.000 0.102 0.000 0.877 221 D CB 0.634 41.503 40.800 0.116 0.000 1.111 221 D HN 0.604 nan 8.370 nan 0.000 0.478 222 Q N 5.604 125.381 119.800 -0.038 0.000 3.412 222 Q HA 0.283 4.622 4.340 -0.001 0.000 0.219 222 Q C -2.423 173.552 176.000 -0.042 0.000 0.913 222 Q CA -1.222 54.571 55.803 -0.016 0.000 0.722 222 Q CB 1.719 30.386 28.738 -0.119 0.000 1.385 222 Q HN 0.259 nan 8.270 nan 0.000 0.461 223 P HA -0.012 nan 4.420 nan 0.000 0.242 223 P C 0.557 177.852 177.300 -0.009 0.000 1.197 223 P CA 0.748 63.841 63.100 -0.011 0.000 0.765 223 P CB 0.385 32.087 31.700 0.003 0.000 0.936 224 A N 0.176 122.994 122.820 -0.003 0.000 2.066 224 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 224 A C 1.260 178.840 177.584 -0.007 0.000 1.157 224 A CA 0.435 52.473 52.037 0.002 0.000 0.670 224 A CB -0.934 18.073 19.000 0.012 0.000 0.804 224 A HN 0.095 nan 8.150 nan 0.000 0.453 225 V N 1.226 121.123 119.914 -0.029 0.000 2.529 225 V HA 0.001 4.120 4.120 -0.001 0.000 0.292 225 V C 0.836 176.919 176.094 -0.019 0.000 1.028 225 V CA 0.465 62.744 62.300 -0.034 0.000 1.074 225 V CB 0.738 32.510 31.823 -0.085 0.000 0.958 225 V HN 0.622 nan 8.190 nan 0.000 0.481 226 E N 1.504 121.707 120.200 0.006 0.000 2.476 226 E HA 0.064 4.414 4.350 -0.001 0.000 0.199 226 E C 0.393 177.013 176.600 0.033 0.000 1.021 226 E CA -0.121 56.289 56.400 0.017 0.000 0.907 226 E CB 0.353 30.067 29.700 0.023 0.000 0.974 226 E HN 0.758 nan 8.360 nan 0.000 0.489 227 T N 2.447 117.029 114.554 0.046 0.000 2.905 227 T HA 0.013 4.362 4.350 -0.001 0.000 0.299 227 T C 0.204 174.933 174.700 0.048 0.000 1.024 227 T CA 0.418 62.570 62.100 0.087 0.000 1.151 227 T CB 0.560 69.482 68.868 0.090 0.000 0.987 227 T HN -0.019 nan 8.240 nan 0.000 0.535 228 I N 3.460 124.077 120.570 0.078 0.000 2.404 228 I HA 0.299 4.468 4.170 -0.001 0.000 0.293 228 I C 0.617 176.788 176.117 0.091 0.000 0.992 228 I CA -0.876 60.461 61.300 0.062 0.000 1.149 228 I CB 1.377 39.411 38.000 0.057 0.000 1.315 228 I HN 0.623 nan 8.210 nan 0.000 0.446 229 M N 5.438 125.088 119.600 0.083 0.000 2.239 229 M HA 0.129 4.608 4.480 -0.001 0.000 0.348 229 M C -0.064 176.311 176.300 0.126 0.000 1.239 229 M CA 0.588 55.969 55.300 0.135 0.000 1.114 229 M CB 0.299 32.991 32.600 0.153 0.000 1.641 229 M HN 0.459 nan 8.290 nan 0.000 0.453 230 Q N 3.223 123.114 119.800 0.150 0.000 2.375 230 Q HA 0.460 4.799 4.340 -0.001 0.000 0.271 230 Q C -2.425 173.637 176.000 0.103 0.000 1.074 230 Q CA -2.149 53.724 55.803 0.116 0.000 0.808 230 Q CB 2.024 30.840 28.738 0.129 0.000 1.327 230 Q HN 0.322 nan 8.270 nan 0.000 0.441 231 P HA -0.028 nan 4.420 nan 0.000 0.264 231 P C 0.529 177.860 177.300 0.052 0.000 1.193 231 P CA 1.127 64.255 63.100 0.047 0.000 0.763 231 P CB 0.422 32.143 31.700 0.034 0.000 0.810 232 G N 2.097 110.918 108.800 0.035 0.000 2.194 232 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.236 232 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.236 232 G C 0.214 175.149 174.900 0.059 0.000 0.987 232 G CA -0.400 44.723 45.100 0.038 0.000 0.635 232 G HN 0.455 nan 8.290 nan 0.000 0.520 233 M N 2.220 121.871 119.600 0.086 0.000 2.228 233 M HA 0.435 4.914 4.480 -0.001 0.000 0.351 233 M C 0.715 177.005 176.300 -0.018 0.000 1.233 233 M CA 0.974 56.357 55.300 0.137 0.000 1.129 233 M CB 0.807 33.570 32.600 0.271 0.000 1.604 233 M HN 0.417 nan 8.290 nan 0.000 0.457 234 T N 1.503 116.056 114.554 -0.002 0.000 2.848 234 T HA 0.812 5.161 4.350 -0.001 0.000 0.285 234 T C -0.798 173.861 174.700 -0.068 0.000 0.995 234 T CA -0.772 61.236 62.100 -0.153 0.000 0.970 234 T CB 0.959 69.796 68.868 -0.051 0.000 0.976 234 T HN 0.606 nan 8.240 nan 0.000 0.441 235 F N -1.319 118.581 119.950 -0.084 0.000 2.773 235 F HA 0.742 5.268 4.527 -0.002 0.000 0.314 235 F C -0.403 175.298 175.800 -0.165 0.000 1.160 235 F CA -1.341 56.561 58.000 -0.164 0.000 0.920 235 F CB 0.848 39.734 39.000 -0.191 0.000 1.323 235 F HN 0.680 nan 8.300 nan 0.000 0.457 236 T N -0.107 114.460 114.554 0.022 0.000 2.907 236 T HA 0.750 5.099 4.350 -0.001 0.000 0.284 236 T C -0.670 174.156 174.700 0.209 0.000 1.004 236 T CA -0.523 61.587 62.100 0.015 0.000 1.063 236 T CB 1.580 70.350 68.868 -0.164 0.000 0.992 236 T HN 0.682 nan 8.240 nan 0.000 0.483 237 I N 2.587 123.291 120.570 0.223 0.000 2.382 237 I HA 0.327 4.496 4.170 -0.001 0.000 0.286 237 I C 0.108 176.331 176.117 0.176 0.000 1.002 237 I CA -0.542 60.923 61.300 0.276 0.000 1.135 237 I CB 1.415 39.562 38.000 0.245 0.000 1.288 237 I HN 0.945 nan 8.210 nan 0.000 0.448 238 E N 7.092 127.385 120.200 0.155 0.000 3.990 238 E HA 0.258 4.607 4.350 -0.001 0.000 0.246 238 E C -2.859 173.472 176.600 -0.449 0.000 1.179 238 E CA -1.520 54.843 56.400 -0.061 0.000 1.287 238 E CB 0.554 30.303 29.700 0.083 0.000 1.241 238 E HN 0.190 nan 8.360 nan 0.000 0.406 239 P HA 0.011 nan 4.420 nan 0.000 0.268 239 P C -0.443 176.713 177.300 -0.240 0.000 1.204 239 P CA 0.125 62.774 63.100 -0.751 0.000 0.768 239 P CB 0.813 32.283 31.700 -0.383 0.000 0.842 240 M N 4.047 123.572 119.600 -0.124 0.000 2.180 240 M HA 0.417 4.896 4.480 -0.001 0.000 0.350 240 M C 0.086 176.383 176.300 -0.004 0.000 1.125 240 M CA -0.219 55.043 55.300 -0.064 0.000 1.031 240 M CB 1.122 33.681 32.600 -0.068 0.000 1.623 240 M HN 0.197 nan 8.290 nan 0.000 0.451 241 I N 3.196 123.759 120.570 -0.012 0.000 2.436 241 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 241 I C -0.750 175.340 176.117 -0.045 0.000 1.010 241 I CA -0.888 60.419 61.300 0.011 0.000 1.098 241 I CB 1.759 39.780 38.000 0.034 0.000 1.266 241 I HN 0.615 nan 8.210 nan 0.000 0.434 242 N N 5.242 123.944 118.700 0.004 0.000 2.405 242 N HA 0.451 5.190 4.740 -0.001 0.000 0.299 242 N C 0.664 176.181 175.510 0.010 0.000 1.075 242 N CA -0.598 52.457 53.050 0.009 0.000 0.884 242 N CB 2.396 40.918 38.487 0.058 0.000 1.194 242 N HN 0.530 nan 8.380 nan 0.000 0.491 243 L N 0.067 121.293 121.223 0.004 0.000 2.209 243 L HA 0.203 4.542 4.340 -0.001 0.000 0.207 243 L C 1.508 178.444 176.870 0.110 0.000 1.094 243 L CA 0.592 55.470 54.840 0.064 0.000 0.790 243 L CB -0.251 41.840 42.059 0.053 0.000 0.932 243 L HN 0.546 nan 8.230 nan 0.000 0.447 244 G N -0.799 108.057 108.800 0.094 0.000 2.641 244 G HA2 0.577 4.537 3.960 -0.001 0.000 0.239 244 G HA3 0.577 4.537 3.960 -0.001 0.000 0.239 244 G C -0.448 174.506 174.900 0.090 0.000 1.402 244 G CA 0.059 45.213 45.100 0.090 0.000 1.046 244 G HN 0.198 nan 8.290 nan 0.000 0.565 245 A N -1.325 121.545 122.820 0.083 0.000 2.346 245 A HA 0.487 4.806 4.320 -0.001 0.000 0.252 245 A C 1.274 178.917 177.584 0.099 0.000 1.089 245 A CA -0.424 51.661 52.037 0.080 0.000 0.797 245 A CB 0.313 19.352 19.000 0.066 0.000 1.047 245 A HN 0.526 nan 8.150 nan 0.000 0.494 246 L N -0.160 121.125 121.223 0.102 0.000 2.418 246 L HA -0.001 4.338 4.340 -0.001 0.000 0.218 246 L C -0.111 176.895 176.870 0.227 0.000 1.125 246 L CA 0.108 55.036 54.840 0.148 0.000 0.835 246 L CB -0.628 41.505 42.059 0.124 0.000 0.953 246 L HN 0.657 nan 8.230 nan 0.000 0.454 247 D N 0.426 120.911 120.400 0.142 0.000 2.525 247 D HA 0.124 4.763 4.640 -0.001 0.000 0.235 247 D C -0.438 175.957 176.300 0.159 0.000 1.137 247 D CA 0.714 54.768 54.000 0.089 0.000 0.868 247 D CB 0.231 41.044 40.800 0.021 0.000 1.180 247 D HN 0.146 nan 8.370 nan 0.000 0.465 248 Y N -1.616 118.723 120.300 0.064 0.000 2.669 248 Y HA 0.730 5.279 4.550 -0.001 0.000 0.335 248 Y C -0.646 175.297 175.900 0.070 0.000 1.116 248 Y CA -1.364 56.772 58.100 0.060 0.000 1.081 248 Y CB 1.388 39.882 38.460 0.057 0.000 1.297 248 Y HN 0.203 nan 8.280 nan 0.000 0.484 249 E N 0.980 121.297 120.200 0.194 0.000 2.317 249 E HA 0.599 4.948 4.350 -0.001 0.000 0.270 249 E C -1.575 175.175 176.600 0.250 0.000 0.885 249 E CA -0.841 55.649 56.400 0.151 0.000 0.760 249 E CB 3.138 32.941 29.700 0.171 0.000 1.227 249 E HN 0.569 nan 8.360 nan 0.000 0.434 250 I N 2.101 122.812 120.570 0.236 0.000 2.378 250 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 250 I C -0.377 175.924 176.117 0.307 0.000 0.992 250 I CA -0.890 60.539 61.300 0.216 0.000 1.154 250 I CB 0.761 38.885 38.000 0.206 0.000 1.315 250 I HN 0.373 nan 8.210 nan 0.000 0.448 251 W N 3.999 125.354 121.300 0.092 0.000 2.042 251 W HA -0.017 4.643 4.660 0.000 0.000 0.358 251 W C 1.577 178.131 176.519 0.057 0.000 1.325 251 W CA -0.203 57.184 57.345 0.070 0.000 1.311 251 W CB -0.101 29.405 29.460 0.076 0.000 1.210 251 W HN 0.583 nan 8.180 nan 0.000 0.620 252 D N 0.459 121.018 120.400 0.265 0.000 2.221 252 D HA -0.250 4.389 4.640 -0.001 0.000 0.204 252 D C 1.492 177.882 176.300 0.150 0.000 0.982 252 D CA 1.887 55.971 54.000 0.141 0.000 0.857 252 D CB -0.098 40.741 40.800 0.066 0.000 0.934 252 D HN 0.383 nan 8.370 nan 0.000 0.475 253 D N -1.097 119.442 120.400 0.232 0.000 2.378 253 D HA -0.005 4.634 4.640 -0.001 0.000 0.222 253 D C 1.802 178.212 176.300 0.183 0.000 0.980 253 D CA 1.073 55.211 54.000 0.230 0.000 0.907 253 D CB -0.652 40.335 40.800 0.311 0.000 0.899 253 D HN 0.289 nan 8.370 nan 0.000 0.527 254 G N -1.159 107.709 108.800 0.113 0.000 2.184 254 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.264 254 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.264 254 G C 0.643 175.408 174.900 -0.225 0.000 0.975 254 G CA 0.458 45.510 45.100 -0.080 0.000 0.642 254 G HN 0.430 nan 8.290 nan 0.000 0.536 255 W N -0.052 121.339 121.300 0.151 0.000 3.517 255 W HA 0.314 4.972 4.660 -0.002 0.000 0.234 255 W C 1.290 177.869 176.519 0.100 0.000 0.972 255 W CA 0.710 58.163 57.345 0.179 0.000 2.002 255 W CB -0.186 29.439 29.460 0.275 0.000 1.018 255 W HN 0.112 nan 8.180 nan 0.000 0.712 256 T N 3.205 117.911 114.554 0.252 0.000 2.736 256 T HA 0.189 4.538 4.350 -0.001 0.000 0.275 256 T C -0.078 174.389 174.700 -0.387 0.000 0.962 256 T CA 0.204 62.188 62.100 -0.194 0.000 1.214 256 T CB -0.042 68.448 68.868 -0.629 0.000 0.904 256 T HN -0.311 nan 8.240 nan 0.000 0.529 257 V N 5.559 125.260 119.914 -0.355 0.000 2.383 257 V HA 0.517 4.636 4.120 -0.001 0.000 0.275 257 V C 0.390 176.270 176.094 -0.356 0.000 1.036 257 V CA -0.756 61.352 62.300 -0.321 0.000 0.889 257 V CB 0.975 32.453 31.823 -0.574 0.000 0.985 257 V HN 0.778 nan 8.190 nan 0.000 0.459 258 V N 1.600 121.396 119.914 -0.196 0.000 2.823 258 V HA 0.776 4.895 4.120 -0.001 0.000 0.312 258 V C 0.202 176.331 176.094 0.058 0.000 1.072 258 V CA -0.650 61.581 62.300 -0.115 0.000 0.937 258 V CB 1.816 33.613 31.823 -0.044 0.000 1.013 258 V HN 0.878 nan 8.190 nan 0.000 0.430 259 T N 0.388 114.977 114.554 0.059 0.000 2.916 259 T HA 0.279 4.628 4.350 -0.001 0.000 0.303 259 T C 0.870 175.648 174.700 0.129 0.000 1.025 259 T CA -0.292 61.877 62.100 0.116 0.000 1.142 259 T CB 0.874 69.803 68.868 0.101 0.000 0.947 259 T HN 0.806 nan 8.240 nan 0.000 0.544 260 K N 1.827 122.302 120.400 0.126 0.000 2.032 260 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 260 K C 1.611 178.269 176.600 0.097 0.000 1.048 260 K CA 2.045 58.393 56.287 0.101 0.000 0.927 260 K CB -0.330 32.211 32.500 0.069 0.000 0.712 260 K HN 0.889 nan 8.250 nan 0.000 0.441 261 D N -0.146 120.311 120.400 0.095 0.000 2.349 261 D HA -0.075 4.564 4.640 -0.001 0.000 0.224 261 D C 0.128 176.495 176.300 0.111 0.000 1.029 261 D CA 0.094 54.148 54.000 0.090 0.000 0.879 261 D CB 0.136 40.983 40.800 0.078 0.000 0.906 261 D HN -0.030 nan 8.370 nan 0.000 0.528 262 R N -0.983 119.598 120.500 0.135 0.000 3.989 262 R HA -0.186 4.153 4.340 -0.001 0.000 0.377 262 R C -0.349 176.100 176.300 0.249 0.000 1.158 262 R CA 0.625 56.831 56.100 0.177 0.000 1.035 262 R CB -2.855 27.548 30.300 0.172 0.000 1.557 262 R HN 0.417 nan 8.270 nan 0.000 0.551 263 K N 0.316 120.834 120.400 0.198 0.000 2.202 263 K HA 0.137 4.456 4.320 -0.001 0.000 0.264 263 K C 0.412 177.213 176.600 0.335 0.000 1.010 263 K CA -0.354 56.059 56.287 0.212 0.000 0.940 263 K CB 0.354 32.926 32.500 0.121 0.000 0.983 263 K HN -0.100 nan 8.250 nan 0.000 0.475 264 W N 0.615 121.930 121.300 0.026 0.000 2.093 264 W HA 0.223 4.882 4.660 -0.002 0.000 0.352 264 W C 0.757 177.232 176.519 -0.073 0.000 1.294 264 W CA -0.260 57.044 57.345 -0.067 0.000 1.290 264 W CB 0.452 29.783 29.460 -0.215 0.000 1.149 264 W HN 0.387 nan 8.180 nan 0.000 0.606 265 T N -0.246 114.369 114.554 0.102 0.000 2.894 265 T HA 0.762 5.111 4.350 -0.001 0.000 0.309 265 T C -1.419 173.240 174.700 -0.067 0.000 1.208 265 T CA -0.448 61.646 62.100 -0.011 0.000 1.016 265 T CB 1.057 69.899 68.868 -0.044 0.000 1.192 265 T HN 0.650 nan 8.240 nan 0.000 0.491 266 A N 2.650 125.421 122.820 -0.081 0.000 2.479 266 A HA 0.913 5.232 4.320 -0.001 0.000 0.296 266 A C -1.002 176.514 177.584 -0.113 0.000 1.121 266 A CA -0.677 51.298 52.037 -0.102 0.000 0.743 266 A CB 2.130 21.116 19.000 -0.023 0.000 1.323 266 A HN 0.868 nan 8.150 nan 0.000 0.415 267 Q N -0.051 119.620 119.800 -0.214 0.000 2.391 267 Q HA 0.693 5.033 4.340 -0.001 0.000 0.279 267 Q C -2.255 173.495 176.000 -0.417 0.000 1.028 267 Q CA -0.423 55.261 55.803 -0.199 0.000 0.836 267 Q CB 1.782 30.388 28.738 -0.220 0.000 1.414 267 Q HN 0.642 nan 8.270 nan 0.000 0.397 268 F N 0.636 120.491 119.950 -0.159 0.000 2.613 268 F HA 0.555 5.081 4.527 -0.001 0.000 0.314 268 F C -0.614 175.080 175.800 -0.177 0.000 1.075 268 F CA -0.501 57.387 58.000 -0.187 0.000 0.945 268 F CB 2.446 41.336 39.000 -0.183 0.000 1.310 268 F HN 0.559 nan 8.300 nan 0.000 0.467 269 E N 1.445 121.609 120.200 -0.061 0.000 2.352 269 E HA 0.351 4.701 4.350 -0.001 0.000 0.280 269 E C -1.978 174.491 176.600 -0.219 0.000 0.930 269 E CA -0.622 55.731 56.400 -0.079 0.000 0.765 269 E CB 1.597 31.270 29.700 -0.045 0.000 1.219 269 E HN 0.638 nan 8.360 nan 0.000 0.434 270 H N 1.061 120.157 119.070 0.044 0.000 2.894 270 H HA 0.382 4.937 4.556 -0.001 0.000 0.368 270 H C -0.871 174.451 175.328 -0.009 0.000 1.181 270 H CA -0.574 55.483 56.048 0.016 0.000 1.146 270 H CB 2.389 32.153 29.762 0.003 0.000 1.839 270 H HN 0.397 nan 8.280 nan 0.000 0.557 271 T N 3.638 118.272 114.554 0.132 0.000 2.767 271 T HA 0.317 4.666 4.350 -0.001 0.000 0.288 271 T C 0.021 174.677 174.700 -0.072 0.000 0.963 271 T CA -0.671 61.431 62.100 0.003 0.000 1.019 271 T CB 0.132 69.004 68.868 0.006 0.000 0.923 271 T HN 0.081 nan 8.240 nan 0.000 0.468 272 L N 3.567 124.665 121.223 -0.208 0.000 2.330 272 L HA 0.650 4.989 4.340 -0.001 0.000 0.271 272 L C -0.278 176.334 176.870 -0.429 0.000 1.013 272 L CA -1.046 53.600 54.840 -0.324 0.000 0.816 272 L CB 1.381 43.191 42.059 -0.416 0.000 1.287 272 L HN 0.497 nan 8.230 nan 0.000 0.435 273 L N 1.944 122.984 121.223 -0.305 0.000 2.322 273 L HA 0.574 4.913 4.340 -0.001 0.000 0.281 273 L C -0.561 176.176 176.870 -0.223 0.000 1.014 273 L CA -0.382 54.310 54.840 -0.246 0.000 0.815 273 L CB 1.929 43.908 42.059 -0.133 0.000 1.247 273 L HN 0.270 nan 8.230 nan 0.000 0.421 274 V N 4.482 124.286 119.914 -0.184 0.000 2.427 274 V HA 0.363 4.482 4.120 -0.001 0.000 0.268 274 V C 0.852 176.924 176.094 -0.038 0.000 1.046 274 V CA 0.105 62.361 62.300 -0.072 0.000 0.970 274 V CB 0.524 32.358 31.823 0.017 0.000 1.001 274 V HN 0.990 nan 8.190 nan 0.000 0.476 275 T N 0.615 115.151 114.554 -0.031 0.000 2.867 275 T HA 0.236 4.586 4.350 -0.001 0.000 0.286 275 T C 0.783 175.482 174.700 -0.001 0.000 1.022 275 T CA -0.561 61.527 62.100 -0.019 0.000 0.933 275 T CB 0.812 69.666 68.868 -0.025 0.000 1.280 275 T HN 0.483 nan 8.240 nan 0.000 0.566 276 D N 0.509 120.909 120.400 0.000 0.000 2.312 276 D HA 0.023 4.662 4.640 -0.001 0.000 0.211 276 D C 1.799 178.104 176.300 0.008 0.000 0.964 276 D CA 1.702 55.706 54.000 0.007 0.000 0.877 276 D CB -0.087 40.716 40.800 0.005 0.000 0.924 276 D HN 0.838 nan 8.370 nan 0.000 0.515 277 T N -4.590 109.965 114.554 0.003 0.000 3.041 277 T HA 0.480 4.829 4.350 -0.001 0.000 0.276 277 T C 0.870 175.572 174.700 0.003 0.000 0.948 277 T CA 0.234 62.336 62.100 0.004 0.000 0.885 277 T CB 1.460 70.329 68.868 0.000 0.000 1.175 277 T HN 0.140 nan 8.240 nan 0.000 0.529 278 G N 0.714 109.513 108.800 -0.002 0.000 2.818 278 G HA2 0.502 4.461 3.960 -0.001 0.000 0.109 278 G HA3 0.502 4.461 3.960 -0.001 0.000 0.109 278 G C -1.764 173.126 174.900 -0.017 0.000 1.206 278 G CA 0.267 45.364 45.100 -0.004 0.000 1.243 278 G HN 0.597 nan 8.290 nan 0.000 0.609 279 V N 0.257 120.152 119.914 -0.033 0.000 3.040 279 V HA 0.837 4.956 4.120 -0.001 0.000 0.312 279 V C -1.513 174.536 176.094 -0.075 0.000 1.115 279 V CA -0.593 61.670 62.300 -0.062 0.000 0.998 279 V CB 1.987 33.776 31.823 -0.057 0.000 1.042 279 V HN 0.859 nan 8.190 nan 0.000 0.433 280 E N 3.907 124.046 120.200 -0.102 0.000 2.275 280 E HA 0.469 4.818 4.350 -0.001 0.000 0.270 280 E C -1.388 175.131 176.600 -0.134 0.000 0.882 280 E CA -0.708 55.632 56.400 -0.101 0.000 0.758 280 E CB 1.834 31.484 29.700 -0.082 0.000 1.195 280 E HN 0.705 nan 8.360 nan 0.000 0.419 281 I N 6.443 126.920 120.570 -0.155 0.000 2.337 281 I HA 0.063 4.232 4.170 -0.001 0.000 0.291 281 I C 1.134 177.158 176.117 -0.156 0.000 1.046 281 I CA -0.080 61.090 61.300 -0.216 0.000 1.324 281 I CB 0.721 38.506 38.000 -0.359 0.000 1.409 281 I HN 0.639 nan 8.210 nan 0.000 0.494 282 L N 4.644 125.801 121.223 -0.111 0.000 2.375 282 L HA 0.002 4.342 4.340 -0.001 0.000 0.215 282 L C 1.344 178.203 176.870 -0.018 0.000 1.108 282 L CA 0.625 55.431 54.840 -0.058 0.000 0.830 282 L CB -0.414 41.617 42.059 -0.046 0.000 0.959 282 L HN 0.684 nan 8.230 nan 0.000 0.457 283 T N -2.555 112.009 114.554 0.016 0.000 3.540 283 T HA 0.359 4.708 4.350 -0.001 0.000 0.269 283 T C -0.138 174.630 174.700 0.113 0.000 1.481 283 T CA -0.508 61.657 62.100 0.108 0.000 1.224 283 T CB -0.603 68.397 68.868 0.220 0.000 1.192 283 T HN 0.021 nan 8.240 nan 0.000 0.756 284 C N 1.737 121.052 119.300 0.026 0.000 2.614 284 C HA 0.659 5.118 4.460 -0.001 0.000 0.320 284 C C 0.778 175.786 174.990 0.030 0.000 1.200 284 C CA -1.196 57.834 59.018 0.021 0.000 1.700 284 C CB 1.227 28.944 27.740 -0.039 0.000 2.275 284 C HN 0.738 nan 8.230 nan 0.000 0.492 285 L N 0.000 121.245 121.223 0.036 0.000 2.949 285 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 285 L CA 0.000 54.862 54.840 0.038 0.000 0.813 285 L CB 0.000 42.082 42.059 0.038 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502