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 1f11_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASVKM ScKASGYTFT DYYMKWVKQS HGKSLEWIGD DATA SEQUENCE IPNNGGTGYN QKFKGKATLT VDKSSSTAYM QLTSEDSAVY YcANDYGSTF DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.491 176.600 -0.182 0.000 1.382 1 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 2 V N 2.726 122.404 119.914 -0.394 0.000 2.694 2 V HA -0.001 4.118 4.120 -0.001 0.000 0.306 2 V C 0.209 176.165 176.094 -0.231 0.000 1.054 2 V CA 0.674 62.675 62.300 -0.499 0.000 1.161 2 V CB 0.823 31.890 31.823 -1.261 0.000 0.916 2 V HN 0.625 nan 8.190 nan 0.000 0.490 3 Q N 4.439 124.191 119.800 -0.080 0.000 2.263 3 Q HA 0.493 4.833 4.340 -0.001 0.000 0.266 3 Q C -1.492 174.532 176.000 0.039 0.000 1.002 3 Q CA -0.476 55.324 55.803 -0.006 0.000 0.790 3 Q CB 2.112 30.845 28.738 -0.009 0.000 1.272 3 Q HN 0.665 nan 8.270 nan 0.000 0.435 4 L N 3.134 124.394 121.223 0.062 0.000 2.295 4 L HA 0.447 4.786 4.340 -0.001 0.000 0.281 4 L C -0.243 176.663 176.870 0.060 0.000 1.018 4 L CA -0.423 54.457 54.840 0.067 0.000 0.841 4 L CB 1.470 43.573 42.059 0.073 0.000 1.218 4 L HN 0.359 nan 8.230 nan 0.000 0.424 5 Q N 3.508 123.330 119.800 0.037 0.000 2.372 5 Q HA 0.359 4.699 4.340 -0.001 0.000 0.259 5 Q C -0.858 175.162 176.000 0.034 0.000 0.993 5 Q CA -0.333 55.490 55.803 0.034 0.000 0.854 5 Q CB 1.866 30.613 28.738 0.015 0.000 1.231 5 Q HN 0.498 nan 8.270 nan 0.000 0.462 6 Q N 0.840 120.673 119.800 0.054 0.000 2.227 6 Q HA 0.351 4.691 4.340 -0.001 0.000 0.245 6 Q C 0.039 176.073 176.000 0.057 0.000 0.926 6 Q CA -0.540 55.305 55.803 0.070 0.000 0.895 6 Q CB 1.384 30.180 28.738 0.097 0.000 1.230 6 Q HN 0.705 nan 8.270 nan 0.000 0.450 7 S N 0.227 115.967 115.700 0.067 0.000 2.587 7 S HA 0.289 4.759 4.470 -0.001 0.000 0.260 7 S C 0.632 175.253 174.600 0.035 0.000 1.353 7 S CA -0.507 57.723 58.200 0.049 0.000 0.995 7 S CB 0.359 63.595 63.200 0.060 0.000 0.912 7 S HN 0.717 nan 8.310 nan 0.000 0.568 8 G N 0.364 109.174 108.800 0.018 0.000 2.631 8 G HA2 0.479 4.438 3.960 -0.001 0.000 0.271 8 G HA3 0.479 4.438 3.960 -0.001 0.000 0.271 8 G C -2.690 172.208 174.900 -0.002 0.000 1.302 8 G CA -1.305 43.795 45.100 -0.000 0.000 1.002 8 G HN 0.615 nan 8.290 nan 0.000 0.519 9 P HA 0.271 nan 4.420 nan 0.000 0.274 9 P C -0.675 176.610 177.300 -0.026 0.000 1.246 9 P CA -0.152 62.933 63.100 -0.026 0.000 0.795 9 P CB 0.844 32.513 31.700 -0.052 0.000 1.006 10 E N 0.386 120.576 120.200 -0.017 0.000 2.331 10 E HA 0.418 4.768 4.350 -0.001 0.000 0.275 10 E C -1.180 175.414 176.600 -0.010 0.000 0.895 10 E CA -0.736 55.656 56.400 -0.013 0.000 0.753 10 E CB 2.410 32.108 29.700 -0.003 0.000 1.216 10 E HN 0.342 nan 8.360 nan 0.000 0.434 11 L N 2.573 123.795 121.223 -0.003 0.000 2.319 11 L HA 0.494 4.834 4.340 -0.001 0.000 0.281 11 L C -1.403 175.491 176.870 0.041 0.000 1.005 11 L CA -0.781 54.072 54.840 0.023 0.000 0.828 11 L CB 1.258 43.339 42.059 0.037 0.000 1.227 11 L HN 0.286 nan 8.230 nan 0.000 0.415 12 V N 4.611 124.554 119.914 0.048 0.000 2.680 12 V HA 0.397 4.516 4.120 -0.001 0.000 0.309 12 V C -0.036 176.090 176.094 0.054 0.000 1.052 12 V CA -1.037 61.286 62.300 0.039 0.000 0.908 12 V CB 2.152 33.987 31.823 0.019 0.000 1.001 12 V HN 0.651 nan 8.190 nan 0.000 0.431 13 K N 4.644 125.070 120.400 0.045 0.000 2.326 13 K HA 0.271 4.591 4.320 -0.001 0.000 0.275 13 K C -2.397 174.224 176.600 0.035 0.000 1.018 13 K CA -1.344 54.971 56.287 0.046 0.000 0.962 13 K CB 0.884 33.404 32.500 0.034 0.000 0.953 13 K HN 0.411 nan 8.250 nan 0.000 0.475 14 P HA -0.046 nan 4.420 nan 0.000 0.267 14 P C 0.567 177.876 177.300 0.015 0.000 1.205 14 P CA 0.540 63.657 63.100 0.028 0.000 0.765 14 P CB 0.802 32.521 31.700 0.032 0.000 0.828 15 G N 1.585 110.389 108.800 0.007 0.000 2.279 15 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.223 15 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.223 15 G C 0.472 175.368 174.900 -0.007 0.000 1.015 15 G CA 0.209 45.308 45.100 -0.002 0.000 0.621 15 G HN 0.844 nan 8.290 nan 0.000 0.506 16 A N -0.012 122.806 122.820 -0.003 0.000 2.445 16 A HA 0.913 5.232 4.320 -0.001 0.000 0.270 16 A C 0.910 178.482 177.584 -0.020 0.000 1.495 16 A CA 1.196 53.227 52.037 -0.010 0.000 0.840 16 A CB 0.485 19.483 19.000 -0.003 0.000 1.472 16 A HN 2.142 nan 8.150 nan 0.000 0.541 17 S N -2.627 113.057 115.700 -0.027 0.000 2.618 17 S HA 0.672 5.141 4.470 -0.001 0.000 0.277 17 S C -1.165 173.406 174.600 -0.048 0.000 1.138 17 S CA -0.126 58.047 58.200 -0.044 0.000 0.844 17 S CB 1.252 64.421 63.200 -0.052 0.000 1.127 17 S HN 1.988 nan 8.310 nan 0.000 0.474 18 V N 0.860 120.731 119.914 -0.071 0.000 3.049 18 V HA 0.821 4.940 4.120 -0.001 0.000 0.309 18 V C -1.614 174.422 176.094 -0.097 0.000 1.148 18 V CA -0.715 61.542 62.300 -0.072 0.000 0.990 18 V CB 2.182 33.964 31.823 -0.070 0.000 1.039 18 V HN 1.211 nan 8.190 nan 0.000 0.430 19 K N 6.492 126.851 120.400 -0.068 0.000 2.426 19 K HA 0.773 5.093 4.320 -0.001 0.000 0.254 19 K C -0.771 175.825 176.600 -0.007 0.000 0.936 19 K CA -0.696 55.559 56.287 -0.055 0.000 0.801 19 K CB 1.639 34.120 32.500 -0.032 0.000 1.139 19 K HN 0.831 nan 8.250 nan 0.000 0.424 20 M N 1.292 120.879 119.600 -0.021 0.000 2.598 20 M HA 0.530 5.010 4.480 -0.001 0.000 0.317 20 M C -0.561 175.820 176.300 0.136 0.000 1.179 20 M CA -0.853 54.477 55.300 0.049 0.000 0.936 20 M CB 1.905 34.519 32.600 0.022 0.000 1.713 20 M HN 0.563 nan 8.290 nan 0.000 0.460 21 S N 0.651 116.436 115.700 0.142 0.000 2.607 21 S HA 0.758 5.228 4.470 -0.001 0.000 0.303 21 S C -0.919 173.734 174.600 0.089 0.000 1.086 21 S CA -0.749 57.454 58.200 0.006 0.000 0.995 21 S CB 2.014 65.177 63.200 -0.061 0.000 1.084 21 S HN 1.038 nan 8.310 nan 0.000 0.507 22 c N 3.401 122.005 118.600 0.007 0.000 2.789 22 c HA 0.524 5.093 4.570 -0.001 0.000 0.324 22 c C -0.547 173.520 174.090 -0.038 0.000 1.042 22 c CA -0.660 55.683 56.329 0.024 0.000 1.396 22 c CB -0.269 42.233 42.510 -0.014 0.000 1.870 22 c HN 0.948 nan 8.230 nan 0.000 0.470 23 K N 3.728 124.099 120.400 -0.049 0.000 2.349 23 K HA 0.538 4.858 4.320 -0.001 0.000 0.289 23 K C 0.278 176.864 176.600 -0.024 0.000 1.064 23 K CA 0.241 56.484 56.287 -0.073 0.000 0.947 23 K CB 1.211 33.668 32.500 -0.072 0.000 1.007 23 K HN 0.881 nan 8.250 nan 0.000 0.478 24 A N 2.907 125.718 122.820 -0.015 0.000 2.303 24 A HA 0.614 4.934 4.320 -0.001 0.000 0.317 24 A C -0.518 177.015 177.584 -0.085 0.000 1.149 24 A CA -0.406 51.665 52.037 0.056 0.000 0.822 24 A CB 0.683 19.849 19.000 0.276 0.000 1.131 24 A HN 0.790 nan 8.150 nan 0.000 0.493 25 S N -0.565 115.095 115.700 -0.066 0.000 2.615 25 S HA 0.700 5.170 4.470 -0.001 0.000 0.269 25 S C 0.317 174.875 174.600 -0.069 0.000 1.161 25 S CA 0.029 58.159 58.200 -0.116 0.000 0.817 25 S CB 0.940 64.094 63.200 -0.077 0.000 1.131 25 S HN 2.583 nan 8.310 nan 0.000 0.467 26 G N -0.080 108.666 108.800 -0.089 0.000 2.143 26 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.249 26 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.249 26 G C -0.283 174.585 174.900 -0.054 0.000 0.981 26 G CA 1.107 46.159 45.100 -0.079 0.000 0.665 26 G HN 2.228 nan 8.290 nan 0.000 0.528 27 Y N -3.275 116.919 120.300 -0.176 0.000 2.774 27 Y HA 0.592 5.141 4.550 -0.000 0.000 0.346 27 Y C -0.141 175.788 175.900 0.048 0.000 1.222 27 Y CA -0.771 57.247 58.100 -0.137 0.000 1.088 27 Y CB 0.191 38.395 38.460 -0.428 0.000 1.354 27 Y HN 0.221 nan 8.280 nan 0.000 0.455 28 T N 4.080 118.768 114.554 0.224 0.000 2.840 28 T HA 0.057 4.406 4.350 -0.001 0.000 0.276 28 T C 0.707 175.482 174.700 0.126 0.000 0.912 28 T CA 0.117 62.308 62.100 0.151 0.000 1.116 28 T CB -0.531 68.475 68.868 0.229 0.000 0.895 28 T HN 0.614 nan 8.240 nan 0.000 0.570 29 F N 3.823 123.593 119.950 -0.300 0.000 2.082 29 F HA -0.299 4.227 4.527 -0.000 0.000 0.298 29 F C 2.574 178.432 175.800 0.097 0.000 1.091 29 F CA 2.455 60.314 58.000 -0.235 0.000 1.230 29 F CB -0.623 38.251 39.000 -0.210 0.000 0.983 29 F HN 0.605 nan 8.300 nan 0.000 0.485 30 T N -3.321 111.277 114.554 0.072 0.000 3.023 30 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 30 T C 1.558 176.265 174.700 0.011 0.000 1.093 30 T CA 1.098 63.205 62.100 0.012 0.000 1.129 30 T CB -0.556 68.363 68.868 0.086 0.000 0.899 30 T HN 0.183 nan 8.240 nan 0.000 0.491 31 D N 0.779 121.222 120.400 0.071 0.000 2.149 31 D HA 0.006 4.646 4.640 -0.001 0.000 0.198 31 D C -0.211 175.872 176.300 -0.361 0.000 0.990 31 D CA 1.148 55.081 54.000 -0.111 0.000 0.839 31 D CB -0.162 40.624 40.800 -0.024 0.000 0.948 31 D HN 0.533 nan 8.370 nan 0.000 0.460 32 Y N -1.207 119.140 120.300 0.078 0.000 2.468 32 Y HA 0.306 4.856 4.550 -0.001 0.000 0.342 32 Y C 0.063 176.007 175.900 0.073 0.000 1.021 32 Y CA -1.321 56.797 58.100 0.029 0.000 1.079 32 Y CB 0.738 39.201 38.460 0.005 0.000 1.226 32 Y HN -0.189 nan 8.280 nan 0.000 0.460 33 Y N 2.009 122.327 120.300 0.030 0.000 2.480 33 Y HA 0.173 4.723 4.550 -0.000 0.000 0.338 33 Y C 0.247 176.130 175.900 -0.029 0.000 1.220 33 Y CA -1.010 57.076 58.100 -0.024 0.000 1.430 33 Y CB 0.662 39.102 38.460 -0.032 0.000 1.311 33 Y HN 0.528 nan 8.280 nan 0.000 0.575 34 M N 3.816 123.457 119.600 0.068 0.000 2.149 34 M HA 0.356 4.836 4.480 -0.001 0.000 0.342 34 M C -1.226 175.067 176.300 -0.010 0.000 1.068 34 M CA -0.373 54.919 55.300 -0.013 0.000 0.991 34 M CB 0.525 33.124 32.600 -0.001 0.000 1.596 34 M HN 0.464 nan 8.290 nan 0.000 0.439 35 K N 3.516 123.862 120.400 -0.088 0.000 2.156 35 K HA 0.666 4.986 4.320 -0.001 0.000 0.250 35 K C -1.683 174.809 176.600 -0.181 0.000 0.955 35 K CA -0.421 55.908 56.287 0.069 0.000 0.855 35 K CB 1.661 34.290 32.500 0.214 0.000 1.101 35 K HN 0.602 nan 8.250 nan 0.000 0.434 36 W N 0.987 122.382 121.300 0.159 0.000 2.739 36 W HA 0.482 5.142 4.660 -0.001 0.000 0.331 36 W C -1.060 175.491 176.519 0.053 0.000 1.049 36 W CA -0.632 56.756 57.345 0.073 0.000 1.234 36 W CB 1.637 31.090 29.460 -0.012 0.000 1.404 36 W HN 0.116 nan 8.180 nan 0.000 0.477 37 V N 2.764 122.857 119.914 0.299 0.000 2.823 37 V HA 0.606 4.726 4.120 -0.001 0.000 0.312 37 V C -0.490 175.780 176.094 0.292 0.000 1.072 37 V CA -1.487 60.947 62.300 0.222 0.000 0.937 37 V CB 1.932 33.835 31.823 0.132 0.000 1.013 37 V HN 0.442 nan 8.190 nan 0.000 0.430 38 K N 2.828 123.316 120.400 0.146 0.000 2.316 38 K HA 0.762 5.082 4.320 -0.001 0.000 0.251 38 K C -1.054 175.561 176.600 0.025 0.000 0.934 38 K CA -0.636 55.643 56.287 -0.012 0.000 0.802 38 K CB 2.474 34.952 32.500 -0.036 0.000 1.171 38 K HN 0.717 nan 8.250 nan 0.000 0.426 39 Q N 2.206 121.976 119.800 -0.051 0.000 2.347 39 Q HA 0.375 4.715 4.340 -0.001 0.000 0.271 39 Q C -1.576 174.384 176.000 -0.066 0.000 1.064 39 Q CA -0.748 55.073 55.803 0.030 0.000 0.800 39 Q CB 2.079 30.920 28.738 0.172 0.000 1.304 39 Q HN 0.836 nan 8.270 nan 0.000 0.438 40 S N 2.576 118.267 115.700 -0.015 0.000 2.498 40 S HA 0.287 4.757 4.470 -0.001 0.000 0.317 40 S C 0.141 174.778 174.600 0.062 0.000 1.090 40 S CA -0.584 57.596 58.200 -0.033 0.000 1.089 40 S CB 0.997 64.191 63.200 -0.010 0.000 0.997 40 S HN 0.956 nan 8.310 nan 0.000 0.470 41 H N 2.766 121.842 119.070 0.010 0.000 1.455 41 H HA -0.359 4.197 4.556 -0.001 0.000 0.091 41 H C 2.067 177.412 175.328 0.027 0.000 1.257 41 H CA 1.610 57.673 56.048 0.024 0.000 1.900 41 H CB -0.872 28.913 29.762 0.039 0.000 2.256 41 H HN 0.823 nan 8.280 nan 0.000 0.960 42 G N 1.092 110.004 108.800 0.186 0.000 2.615 42 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.213 42 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.213 42 G C -0.311 174.634 174.900 0.075 0.000 1.135 42 G CA 0.864 46.024 45.100 0.100 0.000 0.772 42 G HN 0.555 nan 8.290 nan 0.000 0.542 43 K N -0.920 119.528 120.400 0.080 0.000 6.826 43 K HA -0.109 4.211 4.320 -0.001 0.000 0.788 43 K C -0.425 176.203 176.600 0.046 0.000 2.287 43 K CA 0.740 57.059 56.287 0.054 0.000 1.704 43 K CB -1.406 31.116 32.500 0.036 0.000 2.053 43 K HN 0.864 nan 8.250 nan 0.000 0.296 44 S N 2.893 118.622 115.700 0.049 0.000 2.546 44 S HA 0.353 4.822 4.470 -0.001 0.000 0.303 44 S C -0.895 173.747 174.600 0.070 0.000 1.067 44 S CA -1.133 57.099 58.200 0.055 0.000 0.944 44 S CB 0.586 63.824 63.200 0.063 0.000 1.155 44 S HN 0.368 nan 8.310 nan 0.000 0.449 45 L N 3.274 124.538 121.223 0.068 0.000 2.349 45 L HA 0.658 4.997 4.340 -0.001 0.000 0.275 45 L C 0.548 177.496 176.870 0.130 0.000 1.115 45 L CA -0.075 54.820 54.840 0.092 0.000 0.820 45 L CB 0.882 42.979 42.059 0.063 0.000 1.135 45 L HN 0.709 nan 8.230 nan 0.000 0.445 46 E N 1.378 121.670 120.200 0.153 0.000 2.292 46 E HA 0.162 4.511 4.350 -0.001 0.000 0.272 46 E C -1.722 174.990 176.600 0.187 0.000 0.881 46 E CA -0.800 55.724 56.400 0.206 0.000 0.754 46 E CB 2.345 32.204 29.700 0.265 0.000 1.201 46 E HN 0.448 nan 8.360 nan 0.000 0.425 47 W N 5.121 126.465 121.300 0.073 0.000 2.287 47 W HA 0.293 4.953 4.660 -0.000 0.000 0.313 47 W C -0.259 176.222 176.519 -0.064 0.000 1.267 47 W CA -0.136 57.250 57.345 0.068 0.000 1.201 47 W CB 0.393 29.968 29.460 0.192 0.000 1.196 47 W HN 0.630 nan 8.180 nan 0.000 0.536 48 I N 4.123 124.225 120.570 -0.780 0.000 2.726 48 I HA 0.413 4.582 4.170 -0.001 0.000 0.243 48 I C 1.327 176.730 176.117 -1.191 0.000 1.082 48 I CA 0.679 61.369 61.300 -1.018 0.000 1.447 48 I CB -0.434 37.182 38.000 -0.640 0.000 1.250 48 I HN 0.547 nan 8.210 nan 0.000 0.453 49 G N -0.169 107.985 108.800 -1.078 0.000 2.368 49 G HA2 0.360 4.319 3.960 -0.001 0.000 0.293 49 G HA3 0.360 4.319 3.960 -0.001 0.000 0.293 49 G C -2.320 172.593 174.900 0.021 0.000 1.467 49 G CA -0.567 44.063 45.100 -0.784 0.000 0.804 49 G HN -0.051 nan 8.290 nan 0.000 0.535 50 D N -0.715 119.784 120.400 0.165 0.000 2.414 50 D HA 0.812 5.452 4.640 -0.001 0.000 0.241 50 D C 0.481 176.702 176.300 -0.132 0.000 1.008 50 D CA -0.420 53.664 54.000 0.141 0.000 1.001 50 D CB 2.479 43.360 40.800 0.136 0.000 1.277 50 D HN 0.433 nan 8.370 nan 0.000 0.538 51 I N -0.793 119.671 120.570 -0.176 0.000 4.031 51 I HA 0.316 4.485 4.170 -0.001 0.000 0.263 51 I C -2.245 173.669 176.117 -0.338 0.000 1.059 51 I CA -1.767 59.398 61.300 -0.225 0.000 1.413 51 I CB 2.255 40.252 38.000 -0.004 0.000 1.218 51 I HN 0.176 nan 8.210 nan 0.000 0.398 52 P HA 0.230 nan 4.420 nan 0.000 0.332 52 P C 0.453 177.804 177.300 0.085 0.000 1.067 52 P CA 0.498 63.598 63.100 -0.001 0.000 1.316 52 P CB 0.724 32.196 31.700 -0.380 0.000 1.222 53 N N 1.262 119.999 118.700 0.061 0.000 2.006 53 N HA -0.145 4.595 4.740 -0.001 0.000 0.196 53 N C 1.296 176.847 175.510 0.068 0.000 1.057 53 N CA 1.961 55.053 53.050 0.072 0.000 0.853 53 N CB -0.087 38.435 38.487 0.059 0.000 1.051 53 N HN 0.033 nan 8.380 nan 0.000 0.423 54 N N -0.775 117.959 118.700 0.056 0.000 2.203 54 N HA 0.112 4.851 4.740 -0.001 0.000 0.207 54 N C 0.528 176.061 175.510 0.038 0.000 1.130 54 N CA 0.761 53.838 53.050 0.046 0.000 0.861 54 N CB 0.591 39.102 38.487 0.040 0.000 1.005 54 N HN 0.335 nan 8.380 nan 0.000 0.507 55 G N -0.187 108.636 108.800 0.039 0.000 2.160 55 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.251 55 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.251 55 G C 0.426 175.320 174.900 -0.011 0.000 1.008 55 G CA 0.074 45.192 45.100 0.030 0.000 0.724 55 G HN 0.742 nan 8.290 nan 0.000 0.514 56 G N -1.067 107.709 108.800 -0.040 0.000 2.491 56 G HA2 0.521 4.481 3.960 -0.001 0.000 0.238 56 G HA3 0.521 4.481 3.960 -0.001 0.000 0.238 56 G C -0.071 174.732 174.900 -0.161 0.000 1.277 56 G CA 0.936 45.991 45.100 -0.076 0.000 0.851 56 G HN 0.697 nan 8.290 nan 0.000 0.573 57 T N 0.041 114.501 114.554 -0.157 0.000 2.916 57 T HA 0.634 4.984 4.350 -0.001 0.000 0.298 57 T C 0.044 174.564 174.700 -0.300 0.000 1.031 57 T CA -0.015 61.915 62.100 -0.283 0.000 0.993 57 T CB 1.601 70.311 68.868 -0.263 0.000 1.045 57 T HN 0.888 nan 8.240 nan 0.000 0.454 58 G N 2.629 111.200 108.800 -0.383 0.000 2.609 58 G HA2 0.645 4.605 3.960 -0.001 0.000 0.308 58 G HA3 0.645 4.605 3.960 -0.001 0.000 0.308 58 G C -1.871 172.848 174.900 -0.302 0.000 1.369 58 G CA -0.317 44.698 45.100 -0.141 0.000 0.958 58 G HN 0.538 nan 8.290 nan 0.000 0.499 59 Y N 1.071 121.392 120.300 0.035 0.000 2.409 59 Y HA 0.383 4.933 4.550 -0.000 0.000 0.343 59 Y C 0.292 176.113 175.900 -0.132 0.000 0.973 59 Y CA -1.474 56.531 58.100 -0.158 0.000 1.064 59 Y CB 2.113 40.533 38.460 -0.068 0.000 1.207 59 Y HN 0.523 nan 8.280 nan 0.000 0.452 60 N N 2.535 121.102 118.700 -0.222 0.000 2.452 60 N HA -0.037 4.703 4.740 -0.001 0.000 0.266 60 N C 1.046 176.688 175.510 0.220 0.000 1.175 60 N CA 0.330 53.424 53.050 0.073 0.000 0.945 60 N CB 1.121 39.639 38.487 0.051 0.000 1.063 60 N HN 0.706 nan 8.380 nan 0.000 0.472 61 Q N 3.934 123.860 119.800 0.210 0.000 2.165 61 Q HA -0.262 4.078 4.340 -0.001 0.000 0.215 61 Q C 1.054 177.093 176.000 0.065 0.000 1.010 61 Q CA 1.987 57.868 55.803 0.131 0.000 0.896 61 Q CB -0.023 28.783 28.738 0.113 0.000 0.956 61 Q HN 0.658 nan 8.270 nan 0.000 0.413 62 K N -1.111 119.325 120.400 0.059 0.000 2.113 62 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 62 K C 1.613 178.013 176.600 -0.333 0.000 1.047 62 K CA 1.445 57.634 56.287 -0.164 0.000 0.928 62 K CB -0.287 32.044 32.500 -0.282 0.000 0.716 62 K HN 0.275 nan 8.250 nan 0.000 0.446 63 F N 1.104 121.024 119.950 -0.050 0.000 2.693 63 F HA 0.167 4.693 4.527 -0.001 0.000 0.303 63 F C 0.644 176.312 175.800 -0.219 0.000 1.097 63 F CA -0.298 57.640 58.000 -0.103 0.000 1.330 63 F CB 0.051 38.998 39.000 -0.087 0.000 1.067 63 F HN -0.242 nan 8.300 nan 0.000 0.565 64 K N 0.486 120.837 120.400 -0.081 0.000 2.383 64 K HA 0.387 4.707 4.320 -0.001 0.000 0.286 64 K C 1.156 177.620 176.600 -0.227 0.000 1.051 64 K CA 0.957 57.092 56.287 -0.255 0.000 0.974 64 K CB 0.126 32.560 32.500 -0.110 0.000 0.968 64 K HN 0.362 nan 8.250 nan 0.000 0.475 65 G N 3.581 112.199 108.800 -0.303 0.000 2.279 65 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.223 65 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.223 65 G C 0.899 175.702 174.900 -0.161 0.000 1.015 65 G CA 0.509 45.492 45.100 -0.195 0.000 0.621 65 G HN 0.606 nan 8.290 nan 0.000 0.506 66 K N 1.384 121.696 120.400 -0.147 0.000 2.141 66 K HA 0.698 5.017 4.320 -0.001 0.000 0.202 66 K C 1.329 177.875 176.600 -0.090 0.000 1.045 66 K CA 1.679 57.912 56.287 -0.089 0.000 0.971 66 K CB -0.169 32.300 32.500 -0.052 0.000 0.795 66 K HN 1.115 nan 8.250 nan 0.000 0.459 67 A N -0.092 122.664 122.820 -0.106 0.000 2.306 67 A HA 0.606 4.926 4.320 -0.001 0.000 0.330 67 A C -0.929 176.522 177.584 -0.221 0.000 1.146 67 A CA -0.448 51.507 52.037 -0.137 0.000 0.827 67 A CB 1.165 20.130 19.000 -0.060 0.000 1.178 67 A HN 0.226 nan 8.150 nan 0.000 0.490 68 T N 3.150 117.620 114.554 -0.140 0.000 3.135 68 T HA 0.331 4.680 4.350 -0.001 0.000 0.357 68 T C -0.364 174.330 174.700 -0.010 0.000 1.112 68 T CA -0.253 61.816 62.100 -0.051 0.000 1.290 68 T CB -0.266 68.552 68.868 -0.082 0.000 1.018 68 T HN 0.500 nan 8.240 nan 0.000 0.527 69 L N 2.202 123.491 121.223 0.110 0.000 2.456 69 L HA 0.507 4.847 4.340 -0.001 0.000 0.272 69 L C 0.746 177.658 176.870 0.071 0.000 1.189 69 L CA 0.121 54.956 54.840 -0.009 0.000 0.846 69 L CB 0.297 42.341 42.059 -0.026 0.000 1.111 69 L HN 0.449 nan 8.230 nan 0.000 0.475 70 T N 1.650 116.275 114.554 0.118 0.000 2.843 70 T HA 0.607 4.957 4.350 -0.001 0.000 0.302 70 T C -1.283 173.601 174.700 0.307 0.000 1.232 70 T CA -0.349 61.856 62.100 0.175 0.000 1.009 70 T CB 2.661 71.609 68.868 0.134 0.000 1.254 70 T HN 0.411 nan 8.240 nan 0.000 0.504 71 V N 1.239 121.337 119.914 0.306 0.000 3.188 71 V HA 0.822 4.941 4.120 -0.001 0.000 0.305 71 V C -2.039 174.253 176.094 0.330 0.000 1.232 71 V CA -0.714 61.813 62.300 0.378 0.000 1.043 71 V CB 2.483 34.525 31.823 0.365 0.000 1.068 71 V HN 0.929 nan 8.190 nan 0.000 0.439 72 D N 2.796 123.373 120.400 0.295 0.000 2.358 72 D HA 0.389 5.029 4.640 -0.001 0.000 0.253 72 D C 0.620 176.933 176.300 0.022 0.000 1.288 72 D CA -0.366 53.737 54.000 0.173 0.000 0.950 72 D CB 1.723 42.663 40.800 0.233 0.000 1.197 72 D HN 0.556 nan 8.370 nan 0.000 0.550 73 K N 0.746 121.198 120.400 0.087 0.000 2.020 73 K HA -0.182 4.138 4.320 -0.001 0.000 0.212 73 K C 1.860 178.418 176.600 -0.071 0.000 1.050 73 K CA 1.886 58.212 56.287 0.064 0.000 0.929 73 K CB -0.101 32.473 32.500 0.124 0.000 0.714 73 K HN 0.515 nan 8.250 nan 0.000 0.443 74 S N 0.546 116.224 115.700 -0.037 0.000 2.440 74 S HA -0.134 4.336 4.470 -0.001 0.000 0.238 74 S C 1.771 176.312 174.600 -0.098 0.000 1.010 74 S CA 1.628 59.797 58.200 -0.051 0.000 0.972 74 S CB -0.253 62.935 63.200 -0.021 0.000 0.774 74 S HN 0.320 nan 8.310 nan 0.000 0.501 75 S N -0.851 114.762 115.700 -0.145 0.000 2.629 75 S HA 0.409 4.878 4.470 -0.001 0.000 0.236 75 S C 0.479 174.869 174.600 -0.349 0.000 1.010 75 S CA 0.138 58.235 58.200 -0.171 0.000 0.981 75 S CB -0.136 63.018 63.200 -0.078 0.000 0.919 75 S HN 0.369 nan 8.310 nan 0.000 0.514 76 S N 1.231 116.556 115.700 -0.626 0.000 3.614 76 S HA -0.126 4.344 4.470 -0.001 0.000 0.360 76 S C -0.069 173.875 174.600 -1.094 0.000 1.023 76 S CA 1.042 58.436 58.200 -1.344 0.000 1.114 76 S CB -1.983 60.783 63.200 -0.724 0.000 0.907 76 S HN 0.793 nan 8.310 nan 0.000 0.470 77 T N 1.513 115.635 114.554 -0.719 0.000 2.824 77 T HA 0.705 5.055 4.350 -0.001 0.000 0.282 77 T C 0.057 174.608 174.700 -0.249 0.000 0.993 77 T CA 0.079 61.943 62.100 -0.393 0.000 0.967 77 T CB 1.828 70.508 68.868 -0.312 0.000 0.960 77 T HN 0.507 nan 8.240 nan 0.000 0.441 78 A N 2.983 125.715 122.820 -0.145 0.000 2.312 78 A HA 0.828 5.148 4.320 -0.001 0.000 0.326 78 A C -1.460 176.014 177.584 -0.183 0.000 1.172 78 A CA -0.570 51.532 52.037 0.108 0.000 0.821 78 A CB 0.504 19.741 19.000 0.395 0.000 1.166 78 A HN 0.813 nan 8.150 nan 0.000 0.493 79 Y N 0.140 120.617 120.300 0.294 0.000 2.499 79 Y HA 0.671 5.221 4.550 -0.001 0.000 0.347 79 Y C -0.030 175.738 175.900 -0.219 0.000 0.987 79 Y CA -0.682 57.465 58.100 0.079 0.000 1.044 79 Y CB 2.422 40.891 38.460 0.016 0.000 1.245 79 Y HN 0.769 nan 8.280 nan 0.000 0.461 80 M N 2.736 122.127 119.600 -0.349 0.000 2.326 80 M HA 0.469 4.948 4.480 -0.001 0.000 0.292 80 M C -1.849 174.232 176.300 -0.365 0.000 1.081 80 M CA -0.209 54.687 55.300 -0.672 0.000 0.919 80 M CB 2.214 33.941 32.600 -1.455 0.000 1.634 80 M HN 0.767 nan 8.290 nan 0.000 0.451 81 Q N 3.819 123.454 119.800 -0.274 0.000 2.399 81 Q HA 0.889 5.229 4.340 -0.001 0.000 0.276 81 Q C -2.006 173.873 176.000 -0.203 0.000 1.098 81 Q CA -0.895 54.790 55.803 -0.196 0.000 0.827 81 Q CB 2.350 31.012 28.738 -0.127 0.000 1.386 81 Q HN 0.920 nan 8.270 nan 0.000 0.443 82 L N 0.610 121.824 121.223 -0.015 0.000 2.672 82 L HA 0.469 4.809 4.340 -0.001 0.000 0.256 82 L C -0.950 175.927 176.870 0.013 0.000 0.946 82 L CA -0.653 54.188 54.840 0.002 0.000 0.889 82 L CB 2.489 44.551 42.059 0.005 0.000 1.441 82 L HN 0.880 nan 8.230 nan 0.000 0.418 83 T N -3.415 111.154 114.554 0.025 0.000 2.841 83 T HA 0.312 4.662 4.350 -0.001 0.000 0.296 83 T C 0.837 175.564 174.700 0.046 0.000 1.166 83 T CA 0.052 62.169 62.100 0.028 0.000 1.007 83 T CB 1.653 70.531 68.868 0.016 0.000 1.253 83 T HN 0.663 nan 8.240 nan 0.000 0.511 84 S N 0.429 116.159 115.700 0.049 0.000 2.420 84 S HA -0.191 4.279 4.470 -0.001 0.000 0.237 84 S C 1.432 176.068 174.600 0.060 0.000 1.023 84 S CA 1.621 59.859 58.200 0.063 0.000 0.991 84 S CB -0.833 62.406 63.200 0.066 0.000 0.792 84 S HN 0.824 nan 8.310 nan 0.000 0.488 85 E N 1.682 121.912 120.200 0.051 0.000 2.153 85 E HA -0.070 4.280 4.350 -0.001 0.000 0.194 85 E C 1.168 177.814 176.600 0.076 0.000 0.988 85 E CA 1.187 57.617 56.400 0.051 0.000 0.811 85 E CB -0.230 29.489 29.700 0.032 0.000 0.746 85 E HN 0.569 nan 8.360 nan 0.000 0.466 86 D N 0.338 120.796 120.400 0.097 0.000 2.338 86 D HA 0.014 4.653 4.640 -0.001 0.000 0.239 86 D C -0.335 176.080 176.300 0.192 0.000 1.095 86 D CA 0.359 54.465 54.000 0.177 0.000 0.888 86 D CB 0.144 41.028 40.800 0.139 0.000 0.899 86 D HN -0.038 nan 8.370 nan 0.000 0.525 87 S N 0.587 116.339 115.700 0.085 0.000 2.416 87 S HA 0.567 5.037 4.470 -0.001 0.000 0.287 87 S C 0.258 174.794 174.600 -0.108 0.000 1.139 87 S CA -0.483 57.729 58.200 0.021 0.000 1.058 87 S CB 1.478 64.676 63.200 -0.004 0.000 0.967 87 S HN 0.346 nan 8.310 nan 0.000 0.495 88 A N 3.301 126.036 122.820 -0.142 0.000 2.552 88 A HA 0.707 5.027 4.320 -0.001 0.000 0.308 88 A C -1.620 175.715 177.584 -0.415 0.000 1.114 88 A CA -0.612 51.222 52.037 -0.339 0.000 0.610 88 A CB 0.507 19.271 19.000 -0.394 0.000 1.402 88 A HN 0.492 nan 8.150 nan 0.000 0.563 89 V N 0.515 120.125 119.914 -0.507 0.000 2.459 89 V HA 0.584 4.703 4.120 -0.001 0.000 0.295 89 V C -1.521 174.174 176.094 -0.665 0.000 1.029 89 V CA -0.220 61.801 62.300 -0.465 0.000 0.874 89 V CB 1.116 32.722 31.823 -0.362 0.000 0.985 89 V HN 0.648 nan 8.190 nan 0.000 0.438 90 Y N 3.988 124.177 120.300 -0.184 0.000 2.341 90 Y HA 0.656 5.205 4.550 -0.001 0.000 0.338 90 Y C -0.486 175.381 175.900 -0.055 0.000 0.965 90 Y CA -0.680 57.412 58.100 -0.012 0.000 1.108 90 Y CB 1.369 39.891 38.460 0.103 0.000 1.180 90 Y HN 0.525 nan 8.280 nan 0.000 0.458 91 Y N 1.612 122.119 120.300 0.345 0.000 2.487 91 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 91 Y C 0.138 176.056 175.900 0.030 0.000 1.076 91 Y CA -1.342 56.905 58.100 0.246 0.000 1.115 91 Y CB 1.486 40.192 38.460 0.410 0.000 1.235 91 Y HN 0.708 nan 8.280 nan 0.000 0.468 92 c N 0.577 119.119 118.600 -0.098 0.000 2.456 92 c HA 1.034 5.604 4.570 -0.001 0.000 0.325 92 c C -0.133 173.734 174.090 -0.373 0.000 1.217 92 c CA -0.659 55.226 56.329 -0.739 0.000 1.687 92 c CB 0.239 41.994 42.510 -1.259 0.000 2.270 92 c HN 1.046 nan 8.230 nan 0.000 0.499 93 A N 2.724 125.289 122.820 -0.425 0.000 2.552 93 A HA 1.002 5.322 4.320 -0.001 0.000 0.288 93 A C -1.028 176.423 177.584 -0.220 0.000 1.193 93 A CA -0.506 51.313 52.037 -0.363 0.000 0.713 93 A CB 1.705 20.273 19.000 -0.720 0.000 1.305 93 A HN 1.518 nan 8.150 nan 0.000 0.424 94 N N -0.825 117.782 118.700 -0.156 0.000 2.825 94 N HA 0.365 5.105 4.740 -0.001 0.000 0.253 94 N C -1.670 173.789 175.510 -0.084 0.000 1.426 94 N CA -0.491 52.494 53.050 -0.108 0.000 0.851 94 N CB 1.469 39.873 38.487 -0.138 0.000 1.470 94 N HN 0.307 nan 8.380 nan 0.000 0.517 95 D N -0.456 119.904 120.400 -0.067 0.000 2.738 95 D HA 0.103 4.743 4.640 -0.001 0.000 0.246 95 D C -0.818 175.450 176.300 -0.054 0.000 1.270 95 D CA -0.414 53.555 54.000 -0.052 0.000 0.833 95 D CB -0.671 40.079 40.800 -0.083 0.000 1.040 95 D HN 0.433 nan 8.370 nan 0.000 0.487 96 Y N 0.407 120.464 120.300 -0.405 0.000 2.804 96 Y HA 0.245 4.794 4.550 -0.000 0.000 0.338 96 Y C 1.555 177.333 175.900 -0.203 0.000 1.252 96 Y CA 1.811 59.423 58.100 -0.813 0.000 1.576 96 Y CB 0.117 37.950 38.460 -1.044 0.000 1.223 96 Y HN 0.269 nan 8.280 nan 0.000 0.536 97 G N 2.262 110.733 108.800 -0.549 0.000 2.192 97 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.193 97 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.193 97 G C 0.313 175.138 174.900 -0.124 0.000 0.999 97 G CA -0.185 44.738 45.100 -0.295 0.000 0.659 97 G HN 1.137 nan 8.290 nan 0.000 0.503 98 S N 0.253 115.917 115.700 -0.060 0.000 3.405 98 S HA -0.233 4.237 4.470 -0.001 0.000 0.373 98 S C 1.715 176.268 174.600 -0.078 0.000 0.939 98 S CA 2.193 60.358 58.200 -0.057 0.000 1.295 98 S CB -1.731 61.428 63.200 -0.068 0.000 0.919 98 S HN 2.062 nan 8.310 nan 0.000 0.535 99 T N -1.512 112.995 114.554 -0.078 0.000 3.000 99 T HA 0.240 4.589 4.350 -0.001 0.000 0.233 99 T C 0.614 175.260 174.700 -0.089 0.000 1.036 99 T CA 0.023 62.079 62.100 -0.073 0.000 1.333 99 T CB -0.389 68.443 68.868 -0.060 0.000 1.048 99 T HN 0.252 nan 8.240 nan 0.000 0.425 100 F N 2.608 122.506 119.950 -0.087 0.000 2.506 100 F HA 0.520 5.047 4.527 -0.000 0.000 0.353 100 F C 1.623 177.374 175.800 -0.082 0.000 1.194 100 F CA -0.540 57.334 58.000 -0.210 0.000 1.048 100 F CB -0.470 38.270 39.000 -0.433 0.000 1.160 100 F HN 0.432 nan 8.300 nan 0.000 0.598 101 A N 3.310 126.132 122.820 0.005 0.000 1.855 101 A HA 0.013 4.333 4.320 -0.001 0.000 0.213 101 A C 0.044 177.480 177.584 -0.247 0.000 1.195 101 A CA 0.928 52.899 52.037 -0.110 0.000 0.610 101 A CB -0.303 18.617 19.000 -0.134 0.000 0.837 101 A HN 0.540 nan 8.150 nan 0.000 0.444 102 Y N -2.589 117.727 120.300 0.026 0.000 2.429 102 Y HA 0.515 5.064 4.550 -0.001 0.000 0.342 102 Y C -0.785 175.145 175.900 0.050 0.000 1.004 102 Y CA -0.927 57.224 58.100 0.084 0.000 1.075 102 Y CB 1.202 39.636 38.460 -0.044 0.000 1.214 102 Y HN 0.338 nan 8.280 nan 0.000 0.455 103 W N 0.353 121.706 121.300 0.088 0.000 2.882 103 W HA 0.704 5.364 4.660 -0.001 0.000 0.345 103 W C 0.258 176.825 176.519 0.080 0.000 1.125 103 W CA -1.399 55.971 57.345 0.042 0.000 1.167 103 W CB 1.177 30.591 29.460 -0.076 0.000 1.431 103 W HN 0.691 nan 8.180 nan 0.000 0.543 104 G N 0.365 109.382 108.800 0.362 0.000 2.588 104 G HA2 0.359 4.319 3.960 -0.001 0.000 0.281 104 G HA3 0.359 4.319 3.960 -0.001 0.000 0.281 104 G C -0.023 175.089 174.900 0.353 0.000 1.236 104 G CA -0.462 44.797 45.100 0.265 0.000 0.969 104 G HN 0.493 nan 8.290 nan 0.000 0.504 105 Q N -0.753 119.187 119.800 0.234 0.000 2.403 105 Q HA 0.426 4.766 4.340 -0.001 0.000 0.203 105 Q C 0.999 177.114 176.000 0.192 0.000 0.932 105 Q CA 0.242 56.174 55.803 0.215 0.000 0.945 105 Q CB 0.007 28.813 28.738 0.114 0.000 1.045 105 Q HN 1.367 nan 8.270 nan 0.000 0.511 106 G N -0.655 108.215 108.800 0.117 0.000 2.690 106 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.686 106 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.686 106 G C -0.740 174.090 174.900 -0.117 0.000 1.277 106 G CA -0.504 44.430 45.100 -0.277 0.000 0.799 106 G HN 0.095 nan 8.290 nan 0.000 0.613 107 T N 0.797 115.278 114.554 -0.121 0.000 2.937 107 T HA 0.516 4.866 4.350 -0.001 0.000 0.297 107 T C -0.334 174.377 174.700 0.018 0.000 0.991 107 T CA -0.407 61.697 62.100 0.006 0.000 0.990 107 T CB 1.516 70.445 68.868 0.101 0.000 0.991 107 T HN 0.999 nan 8.240 nan 0.000 0.440 108 L N 5.314 126.534 121.223 -0.006 0.000 2.260 108 L HA 0.664 5.004 4.340 -0.001 0.000 0.289 108 L C -0.804 176.087 176.870 0.035 0.000 1.057 108 L CA -0.169 54.663 54.840 -0.013 0.000 0.811 108 L CB 0.624 42.657 42.059 -0.045 0.000 1.184 108 L HN 0.408 nan 8.230 nan 0.000 0.429 109 V N 4.109 124.080 119.914 0.096 0.000 2.417 109 V HA 0.491 4.610 4.120 -0.001 0.000 0.291 109 V C -0.137 175.993 176.094 0.059 0.000 1.024 109 V CA -0.454 61.909 62.300 0.105 0.000 0.861 109 V CB 1.858 33.804 31.823 0.205 0.000 0.985 109 V HN 0.822 nan 8.190 nan 0.000 0.436 110 T N 4.361 118.933 114.554 0.029 0.000 2.791 110 T HA 0.443 4.793 4.350 -0.001 0.000 0.288 110 T C -0.312 174.430 174.700 0.070 0.000 0.999 110 T CA -0.413 61.707 62.100 0.033 0.000 0.952 110 T CB 1.429 70.282 68.868 -0.024 0.000 0.938 110 T HN 0.276 nan 8.240 nan 0.000 0.444 111 V N 3.670 123.637 119.914 0.088 0.000 2.368 111 V HA 0.662 4.782 4.120 -0.001 0.000 0.266 111 V C 0.211 176.380 176.094 0.124 0.000 1.045 111 V CA -0.084 62.270 62.300 0.090 0.000 0.899 111 V CB 0.766 32.633 31.823 0.074 0.000 1.006 111 V HN 0.974 nan 8.190 nan 0.000 0.470 112 S N 3.669 119.455 115.700 0.143 0.000 2.542 112 S HA 0.593 5.063 4.470 -0.001 0.000 0.276 112 S C 0.578 175.260 174.600 0.137 0.000 1.148 112 S CA 0.158 58.461 58.200 0.172 0.000 0.886 112 S CB 1.895 65.287 63.200 0.320 0.000 1.109 112 S HN 0.890 nan 8.310 nan 0.000 0.458 113 A N 2.697 125.566 122.820 0.083 0.000 2.209 113 A HA 0.567 4.887 4.320 -0.001 0.000 0.212 113 A C 1.238 178.845 177.584 0.038 0.000 1.158 113 A CA 0.950 53.018 52.037 0.050 0.000 0.742 113 A CB -0.895 18.119 19.000 0.023 0.000 0.790 113 A HN 1.401 nan 8.150 nan 0.000 0.472 114 A N 0.167 123.007 122.820 0.033 0.000 2.425 114 A HA 0.423 4.742 4.320 -0.001 0.000 0.242 114 A C 0.398 178.017 177.584 0.058 0.000 1.077 114 A CA -0.052 51.949 52.037 -0.060 0.000 0.781 114 A CB 0.166 18.938 19.000 -0.381 0.000 1.020 114 A HN 0.451 nan 8.150 nan 0.000 0.494 115 K N 0.332 120.740 120.400 0.013 0.000 2.098 115 K HA 0.391 4.710 4.320 -0.001 0.000 0.261 115 K C 0.348 177.069 176.600 0.203 0.000 0.987 115 K CA -0.120 56.225 56.287 0.096 0.000 0.916 115 K CB 1.145 33.675 32.500 0.050 0.000 1.039 115 K HN 0.835 nan 8.250 nan 0.000 0.455 116 T N -0.371 114.338 114.554 0.257 0.000 2.851 116 T HA 0.147 4.497 4.350 -0.001 0.000 0.298 116 T C -0.132 174.738 174.700 0.284 0.000 0.977 116 T CA -0.334 61.983 62.100 0.362 0.000 1.126 116 T CB 0.486 69.513 68.868 0.265 0.000 0.916 116 T HN 0.375 nan 8.240 nan 0.000 0.529 117 T N 7.063 121.823 114.554 0.343 0.000 2.792 117 T HA 0.543 4.892 4.350 -0.001 0.000 0.280 117 T C -2.666 172.166 174.700 0.220 0.000 0.990 117 T CA -1.182 61.050 62.100 0.221 0.000 0.960 117 T CB 1.637 70.600 68.868 0.158 0.000 0.939 117 T HN 0.508 nan 8.240 nan 0.000 0.439 118 P HA 0.322 nan 4.420 nan 0.000 0.274 118 P C -2.547 174.751 177.300 -0.002 0.000 1.237 118 P CA -1.675 61.481 63.100 0.095 0.000 0.793 118 P CB -0.226 31.531 31.700 0.096 0.000 0.977 119 P HA 0.159 nan 4.420 nan 0.000 0.279 119 P C -0.842 176.385 177.300 -0.121 0.000 1.252 119 P CA -0.251 62.801 63.100 -0.080 0.000 0.811 119 P CB 0.699 32.258 31.700 -0.236 0.000 1.035 120 S N 0.540 116.141 115.700 -0.164 0.000 2.420 120 S HA 0.310 4.780 4.470 -0.001 0.000 0.313 120 S C -0.031 174.209 174.600 -0.600 0.000 1.079 120 S CA -0.590 57.376 58.200 -0.390 0.000 1.104 120 S CB 0.345 63.305 63.200 -0.400 0.000 0.969 120 S HN 0.172 nan 8.310 nan 0.000 0.471 121 V N 5.315 124.915 119.914 -0.523 0.000 2.348 121 V HA 0.349 4.469 4.120 -0.001 0.000 0.270 121 V C -1.112 174.751 176.094 -0.384 0.000 1.037 121 V CA -0.507 61.565 62.300 -0.380 0.000 0.872 121 V CB -0.295 31.398 31.823 -0.217 0.000 1.002 121 V HN 0.721 nan 8.190 nan 0.000 0.464 122 Y N 6.655 126.958 120.300 0.004 0.000 2.364 122 Y HA 0.558 5.108 4.550 -0.001 0.000 0.340 122 Y C -2.128 173.788 175.900 0.027 0.000 0.975 122 Y CA -3.282 54.828 58.100 0.017 0.000 1.089 122 Y CB 1.851 40.325 38.460 0.024 0.000 1.192 122 Y HN 0.428 nan 8.280 nan 0.000 0.454 123 P HA 0.313 nan 4.420 nan 0.000 0.281 123 P C -0.999 176.392 177.300 0.152 0.000 1.249 123 P CA -0.326 62.864 63.100 0.151 0.000 0.810 123 P CB 1.691 33.465 31.700 0.123 0.000 1.008 124 L N 1.672 122.992 121.223 0.162 0.000 2.345 124 L HA 0.614 4.954 4.340 -0.001 0.000 0.274 124 L C 0.321 177.259 176.870 0.113 0.000 0.999 124 L CA -0.749 54.167 54.840 0.127 0.000 0.849 124 L CB 1.472 43.611 42.059 0.133 0.000 1.220 124 L HN 0.390 nan 8.230 nan 0.000 0.422 125 A N 4.027 126.895 122.820 0.080 0.000 2.320 125 A HA 0.788 5.108 4.320 -0.001 0.000 0.334 125 A C -1.660 175.948 177.584 0.040 0.000 1.147 125 A CA -1.230 50.844 52.037 0.062 0.000 0.820 125 A CB 0.821 19.855 19.000 0.056 0.000 1.218 125 A HN 0.594 nan 8.150 nan 0.000 0.482 126 P HA 0.079 nan 4.420 nan 0.000 0.213 126 P C 0.702 178.010 177.300 0.014 0.000 1.170 126 P CA 1.823 64.933 63.100 0.017 0.000 0.898 126 P CB 0.003 31.709 31.700 0.011 0.000 0.787 127 G N -0.966 107.844 108.800 0.015 0.000 2.963 127 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.262 127 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.262 127 G C -0.067 174.837 174.900 0.008 0.000 1.043 127 G CA -0.302 44.805 45.100 0.012 0.000 1.223 127 G HN 0.244 nan 8.290 nan 0.000 0.574 128 S N -1.981 113.724 115.700 0.008 0.000 3.430 128 S HA 0.152 4.621 4.470 -0.001 0.000 0.442 128 S C 1.048 175.650 174.600 0.004 0.000 0.845 128 S CA 1.587 59.791 58.200 0.006 0.000 1.357 128 S CB -1.334 61.869 63.200 0.005 0.000 0.925 128 S HN 2.362 nan 8.310 nan 0.000 0.642 129 A N 1.755 124.577 122.820 0.003 0.000 3.423 129 A HA 0.996 5.316 4.320 -0.001 0.000 0.226 129 A C 0.510 178.095 177.584 0.000 0.000 1.055 129 A CA -0.055 51.983 52.037 0.001 0.000 0.786 129 A CB -0.115 18.885 19.000 0.001 0.000 1.400 129 A HN 1.635 nan 8.150 nan 0.000 0.673 134 T N -1.297 113.255 114.554 -0.003 0.000 3.305 134 T HA 0.239 4.588 4.350 -0.001 0.000 0.309 134 T C 0.144 174.842 174.700 -0.004 0.000 0.889 134 T CA -0.533 61.565 62.100 -0.003 0.000 1.386 134 T CB 0.432 69.299 68.868 -0.002 0.000 0.929 134 T HN 0.468 nan 8.240 nan 0.000 0.538 135 N N 0.959 119.656 118.700 -0.005 0.000 2.713 135 N HA -0.193 4.546 4.740 -0.001 0.000 0.251 135 N C -0.684 174.822 175.510 -0.007 0.000 1.117 135 N CA 1.176 54.223 53.050 -0.005 0.000 0.770 135 N CB -0.628 37.856 38.487 -0.004 0.000 1.137 135 N HN 0.726 nan 8.380 nan 0.000 0.566 136 S N 1.149 116.844 115.700 -0.007 0.000 2.530 136 S HA 0.433 4.903 4.470 -0.001 0.000 0.322 136 S C 0.648 175.241 174.600 -0.012 0.000 1.085 136 S CA -0.819 57.376 58.200 -0.008 0.000 1.096 136 S CB 1.623 64.819 63.200 -0.007 0.000 0.988 136 S HN 0.120 nan 8.310 nan 0.000 0.466 137 M N 2.516 122.108 119.600 -0.014 0.000 2.165 137 M HA -0.020 4.459 4.480 -0.001 0.000 0.338 137 M C -0.295 175.992 176.300 -0.021 0.000 1.023 137 M CA 0.760 56.048 55.300 -0.020 0.000 0.920 137 M CB -0.569 32.020 32.600 -0.019 0.000 1.634 137 M HN 0.432 nan 8.290 nan 0.000 0.461 138 V N 2.535 122.431 119.914 -0.030 0.000 2.623 138 V HA 0.334 4.453 4.120 -0.001 0.000 0.304 138 V C -0.231 175.833 176.094 -0.049 0.000 1.054 138 V CA -0.664 61.617 62.300 -0.031 0.000 0.882 138 V CB 2.548 34.356 31.823 -0.026 0.000 1.002 138 V HN 0.959 nan 8.190 nan 0.000 0.424 139 T N 6.810 121.340 114.554 -0.039 0.000 2.799 139 T HA 0.708 5.058 4.350 -0.001 0.000 0.286 139 T C -0.381 174.295 174.700 -0.041 0.000 0.973 139 T CA -0.203 61.866 62.100 -0.051 0.000 1.035 139 T CB 0.772 69.625 68.868 -0.025 0.000 0.932 139 T HN 0.343 nan 8.240 nan 0.000 0.469 140 L N 1.853 123.025 121.223 -0.085 0.000 2.341 140 L HA 0.879 5.218 4.340 -0.001 0.000 0.267 140 L C 0.573 177.478 176.870 0.059 0.000 1.009 140 L CA -0.970 53.856 54.840 -0.024 0.000 0.819 140 L CB 2.187 44.201 42.059 -0.074 0.000 1.323 140 L HN 0.777 nan 8.230 nan 0.000 0.425 141 G N -0.322 108.616 108.800 0.230 0.000 2.642 141 G HA2 0.588 4.548 3.960 -0.001 0.000 0.293 141 G HA3 0.588 4.548 3.960 -0.001 0.000 0.293 141 G C -2.098 173.065 174.900 0.438 0.000 1.341 141 G CA -0.360 44.959 45.100 0.365 0.000 0.916 141 G HN 0.587 nan 8.290 nan 0.000 0.474 142 c N 0.914 119.742 118.600 0.380 0.000 2.446 142 c HA 0.638 5.208 4.570 -0.001 0.000 0.329 142 c C -0.737 173.435 174.090 0.137 0.000 1.166 142 c CA -0.721 55.709 56.329 0.169 0.000 1.341 142 c CB 0.250 42.700 42.510 -0.099 0.000 1.970 142 c HN 0.757 nan 8.230 nan 0.000 0.452 143 L N 6.784 128.089 121.223 0.138 0.000 2.272 143 L HA 0.704 5.044 4.340 -0.001 0.000 0.289 143 L C -0.611 176.315 176.870 0.093 0.000 1.032 143 L CA 0.213 55.142 54.840 0.149 0.000 0.810 143 L CB 1.350 43.537 42.059 0.213 0.000 1.205 143 L HN 0.476 nan 8.230 nan 0.000 0.422 144 V N 6.383 126.340 119.914 0.072 0.000 2.293 144 V HA 0.454 4.574 4.120 -0.001 0.000 0.275 144 V C -0.119 176.061 176.094 0.142 0.000 1.021 144 V CA -0.602 61.706 62.300 0.012 0.000 0.815 144 V CB 0.828 32.606 31.823 -0.075 0.000 1.025 144 V HN 0.849 nan 8.190 nan 0.000 0.448 145 K N 2.893 123.368 120.400 0.125 0.000 2.385 145 K HA 0.802 5.121 4.320 -0.001 0.000 0.248 145 K C 0.366 177.070 176.600 0.174 0.000 0.955 145 K CA -0.194 56.212 56.287 0.198 0.000 0.816 145 K CB 2.200 34.819 32.500 0.198 0.000 1.250 145 K HN 0.881 nan 8.250 nan 0.000 0.434 146 G N 1.903 110.794 108.800 0.151 0.000 2.324 146 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.292 146 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.292 146 G C -0.761 174.213 174.900 0.122 0.000 1.079 146 G CA 0.826 45.978 45.100 0.087 0.000 1.026 146 G HN 0.796 nan 8.290 nan 0.000 0.506 147 Y N -1.967 118.369 120.300 0.060 0.000 2.621 147 Y HA 0.902 5.452 4.550 -0.001 0.000 0.334 147 Y C -0.516 175.551 175.900 0.279 0.000 1.074 147 Y CA -3.146 54.959 58.100 0.009 0.000 1.149 147 Y CB 1.576 39.861 38.460 -0.291 0.000 1.302 147 Y HN 0.569 nan 8.280 nan 0.000 0.501 148 F N 2.347 122.420 119.950 0.206 0.000 2.669 148 F HA 0.584 5.111 4.527 -0.000 0.000 0.315 148 F C -3.108 172.975 175.800 0.471 0.000 1.109 148 F CA -1.726 56.464 58.000 0.316 0.000 1.028 148 F CB 2.114 41.208 39.000 0.157 0.000 1.287 148 F HN 0.469 nan 8.300 nan 0.000 0.452 149 P HA 0.305 nan 4.420 nan 0.000 0.325 149 P C -1.041 176.249 177.300 -0.016 0.000 1.298 149 P CA -0.264 62.377 63.100 -0.766 0.000 0.771 149 P CB 1.185 32.226 31.700 -1.098 0.000 1.389 150 E N 0.065 120.133 120.200 -0.220 0.000 2.392 150 E HA 0.236 4.586 4.350 -0.001 0.000 0.259 150 E C -1.839 174.736 176.600 -0.042 0.000 1.108 150 E CA -0.911 55.422 56.400 -0.110 0.000 0.916 150 E CB -0.131 29.381 29.700 -0.314 0.000 0.989 150 E HN 0.417 nan 8.360 nan 0.000 0.432 151 P HA 0.375 nan 4.420 nan 0.000 0.319 151 P C -1.112 176.212 177.300 0.039 0.000 1.291 151 P CA -0.588 62.520 63.100 0.014 0.000 0.817 151 P CB 1.200 32.883 31.700 -0.029 0.000 1.349 152 V N -4.362 115.511 119.914 -0.068 0.000 2.888 152 V HA 0.631 4.751 4.120 -0.001 0.000 0.309 152 V C -0.596 175.424 176.094 -0.124 0.000 1.114 152 V CA -0.517 61.685 62.300 -0.164 0.000 0.940 152 V CB 1.350 32.872 31.823 -0.503 0.000 1.021 152 V HN 0.444 nan 8.190 nan 0.000 0.426 153 T N 3.401 117.888 114.554 -0.111 0.000 2.788 153 T HA 0.666 5.016 4.350 -0.001 0.000 0.296 153 T C 0.017 174.644 174.700 -0.123 0.000 1.009 153 T CA -0.241 61.803 62.100 -0.093 0.000 0.949 153 T CB 1.298 70.124 68.868 -0.070 0.000 0.946 153 T HN 0.635 nan 8.240 nan 0.000 0.453 163 S N -0.863 114.862 115.700 0.041 0.000 3.017 163 S HA -0.239 4.230 4.470 -0.001 0.000 0.283 163 S C 1.232 175.851 174.600 0.031 0.000 1.304 163 S CA 2.412 60.625 58.200 0.021 0.000 1.224 163 S CB -0.980 62.231 63.200 0.019 0.000 1.480 163 S HN 1.100 nan 8.310 nan 0.000 0.698 164 G N -1.213 107.624 108.800 0.060 0.000 2.296 164 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.188 164 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.188 164 G C 0.722 175.659 174.900 0.061 0.000 1.000 164 G CA 0.679 45.814 45.100 0.060 0.000 0.672 164 G HN 0.663 nan 8.290 nan 0.000 0.483 165 S N -0.137 115.600 115.700 0.061 0.000 2.400 165 S HA 0.072 4.542 4.470 -0.001 0.000 0.232 165 S C 1.077 175.706 174.600 0.049 0.000 1.025 165 S CA 0.801 59.030 58.200 0.047 0.000 0.993 165 S CB -0.116 63.111 63.200 0.045 0.000 0.808 165 S HN 0.461 nan 8.310 nan 0.000 0.478 166 L N 1.474 122.745 121.223 0.080 0.000 2.262 166 L HA 0.304 4.644 4.340 -0.001 0.000 0.288 166 L C 0.459 177.373 176.870 0.073 0.000 1.035 166 L CA -0.346 54.530 54.840 0.060 0.000 0.820 166 L CB 1.547 43.644 42.059 0.063 0.000 1.204 166 L HN 0.077 nan 8.230 nan 0.000 0.424 167 S N -0.500 115.216 115.700 0.026 0.000 2.575 167 S HA 0.106 4.576 4.470 -0.001 0.000 0.230 167 S C 0.692 175.277 174.600 -0.025 0.000 1.062 167 S CA -0.273 57.939 58.200 0.019 0.000 0.913 167 S CB 0.689 63.894 63.200 0.009 0.000 0.837 167 S HN 0.478 nan 8.310 nan 0.000 0.487 168 S N 1.425 117.102 115.700 -0.039 0.000 2.513 168 S HA 0.660 5.130 4.470 -0.001 0.000 0.276 168 S C 0.533 175.084 174.600 -0.082 0.000 1.254 168 S CA 0.324 58.488 58.200 -0.060 0.000 1.053 168 S CB 0.824 63.997 63.200 -0.045 0.000 0.958 168 S HN 0.827 nan 8.310 nan 0.000 0.491 172 H N 1.397 120.457 119.070 -0.017 0.000 3.162 172 H HA 0.335 4.891 4.556 -0.001 0.000 0.309 172 H C -1.006 174.187 175.328 -0.226 0.000 1.156 172 H CA -0.291 55.638 56.048 -0.199 0.000 1.586 172 H CB 2.074 31.699 29.762 -0.228 0.000 1.740 172 H HN 0.645 nan 8.280 nan 0.000 0.525 173 T N 4.804 119.290 114.554 -0.114 0.000 2.738 173 T HA 0.255 4.605 4.350 -0.001 0.000 0.298 173 T C 0.390 175.009 174.700 -0.134 0.000 0.962 173 T CA -0.422 61.675 62.100 -0.004 0.000 0.972 173 T CB -0.104 68.787 68.868 0.038 0.000 0.928 173 T HN 0.142 nan 8.240 nan 0.000 0.474 174 F N 3.736 123.762 119.950 0.127 0.000 2.410 174 F HA 0.387 4.914 4.527 -0.000 0.000 0.334 174 F C -1.692 174.161 175.800 0.089 0.000 1.134 174 F CA -2.567 55.495 58.000 0.104 0.000 1.227 174 F CB -0.216 38.843 39.000 0.099 0.000 1.194 174 F HN 0.326 nan 8.300 nan 0.000 0.571 175 P HA 0.180 nan 4.420 nan 0.000 0.269 175 P C -0.940 176.469 177.300 0.182 0.000 1.209 175 P CA -0.327 62.867 63.100 0.156 0.000 0.776 175 P CB 0.491 32.262 31.700 0.119 0.000 0.876 176 A N 2.589 125.503 122.820 0.157 0.000 2.425 176 A HA 0.458 4.778 4.320 -0.001 0.000 0.249 176 A C 0.296 178.011 177.584 0.218 0.000 1.084 176 A CA -0.184 51.976 52.037 0.205 0.000 0.781 176 A CB -0.225 18.873 19.000 0.164 0.000 1.019 176 A HN 0.469 nan 8.150 nan 0.000 0.490 177 V N 0.388 120.432 119.914 0.217 0.000 2.994 177 V HA 0.767 4.887 4.120 -0.001 0.000 0.318 177 V C -0.463 175.699 176.094 0.114 0.000 1.085 177 V CA -1.047 61.341 62.300 0.146 0.000 0.998 177 V CB 1.600 33.471 31.823 0.081 0.000 1.063 177 V HN 0.750 nan 8.190 nan 0.000 0.447 178 L N 3.580 124.797 121.223 -0.010 0.000 2.297 178 L HA 0.488 4.828 4.340 -0.001 0.000 0.277 178 L C 0.176 176.963 176.870 -0.139 0.000 1.040 178 L CA 0.098 54.819 54.840 -0.198 0.000 0.867 178 L CB 0.869 42.771 42.059 -0.261 0.000 1.244 178 L HN 0.954 nan 8.230 nan 0.000 0.433 179 Q N 3.183 122.908 119.800 -0.126 0.000 2.274 179 Q HA 0.755 5.095 4.340 -0.001 0.000 0.256 179 Q C 0.045 175.978 176.000 -0.112 0.000 0.927 179 Q CA -0.606 55.147 55.803 -0.084 0.000 0.939 179 Q CB 1.157 29.869 28.738 -0.043 0.000 1.201 179 Q HN 0.613 nan 8.270 nan 0.000 0.426 184 L N -0.009 121.055 121.223 -0.266 0.000 2.309 184 L HA 0.540 4.880 4.340 -0.001 0.000 0.261 184 L C -0.877 175.769 176.870 -0.373 0.000 1.021 184 L CA -1.017 53.688 54.840 -0.224 0.000 0.823 184 L CB 1.720 43.712 42.059 -0.112 0.000 1.366 184 L HN -0.181 nan 8.230 nan 0.000 0.423 185 Y N -0.431 119.678 120.300 -0.319 0.000 2.419 185 Y HA 0.606 5.156 4.550 -0.001 0.000 0.328 185 Y C -0.042 175.620 175.900 -0.396 0.000 1.162 185 Y CA -0.484 57.296 58.100 -0.533 0.000 1.174 185 Y CB 2.282 40.013 38.460 -1.214 0.000 1.228 185 Y HN 0.348 nan 8.280 nan 0.000 0.473 186 T N 4.023 118.634 114.554 0.095 0.000 3.105 186 T HA 0.589 4.939 4.350 -0.001 0.000 0.321 186 T C -1.535 173.325 174.700 0.266 0.000 1.135 186 T CA -0.691 61.540 62.100 0.218 0.000 1.053 186 T CB 1.046 69.991 68.868 0.129 0.000 1.133 186 T HN 0.528 nan 8.240 nan 0.000 0.463 187 L N 0.339 121.749 121.223 0.310 0.000 2.397 187 L HA 1.065 5.405 4.340 -0.001 0.000 0.251 187 L C -0.802 176.191 176.870 0.205 0.000 1.064 187 L CA -0.779 54.213 54.840 0.252 0.000 0.859 187 L CB 2.009 44.226 42.059 0.264 0.000 1.468 187 L HN 0.692 nan 8.230 nan 0.000 0.411 188 S N -0.556 115.285 115.700 0.235 0.000 2.556 188 S HA 0.850 5.320 4.470 -0.001 0.000 0.271 188 S C -0.888 173.946 174.600 0.392 0.000 1.135 188 S CA -0.336 58.005 58.200 0.234 0.000 0.858 188 S CB 1.251 64.542 63.200 0.151 0.000 1.114 188 S HN 1.151 nan 8.310 nan 0.000 0.468 189 S N 0.788 116.707 115.700 0.365 0.000 2.570 189 S HA 0.888 5.358 4.470 -0.001 0.000 0.286 189 S C -0.714 174.254 174.600 0.614 0.000 1.099 189 S CA -0.200 58.294 58.200 0.489 0.000 0.913 189 S CB 1.446 64.875 63.200 0.381 0.000 1.085 189 S HN 1.605 nan 8.310 nan 0.000 0.480 190 S N 1.615 117.664 115.700 0.582 0.000 2.599 190 S HA 0.858 5.328 4.470 -0.001 0.000 0.287 190 S C -1.184 173.446 174.600 0.051 0.000 1.105 190 S CA -0.746 57.675 58.200 0.368 0.000 0.899 190 S CB 1.474 64.858 63.200 0.307 0.000 1.100 190 S HN 1.244 nan 8.310 nan 0.000 0.482 191 V N 1.331 121.028 119.914 -0.363 0.000 2.733 191 V HA 0.630 4.750 4.120 -0.001 0.000 0.306 191 V C -1.022 174.861 176.094 -0.352 0.000 1.084 191 V CA -0.138 61.808 62.300 -0.591 0.000 0.905 191 V CB 2.120 33.064 31.823 -1.466 0.000 1.010 191 V HN 1.123 nan 8.190 nan 0.000 0.424 192 T N 6.530 120.969 114.554 -0.191 0.000 2.744 192 T HA 0.633 4.983 4.350 -0.001 0.000 0.291 192 T C -0.373 174.252 174.700 -0.124 0.000 0.957 192 T CA -0.104 61.925 62.100 -0.117 0.000 1.002 192 T CB 1.066 69.909 68.868 -0.041 0.000 0.919 192 T HN 1.127 nan 8.240 nan 0.000 0.468 193 V N 2.291 122.138 119.914 -0.111 0.000 2.962 193 V HA 0.797 4.917 4.120 -0.001 0.000 0.313 193 V C -3.046 173.017 176.094 -0.053 0.000 1.099 193 V CA -3.375 58.874 62.300 -0.086 0.000 0.971 193 V CB 1.814 33.579 31.823 -0.097 0.000 1.028 193 V HN 0.452 nan 8.190 nan 0.000 0.430 194 P HA 0.237 nan 4.420 nan 0.000 0.269 194 P C 0.926 178.214 177.300 -0.022 0.000 1.209 194 P CA 0.202 63.287 63.100 -0.026 0.000 0.776 194 P CB 0.737 32.425 31.700 -0.020 0.000 0.876 195 S N -0.064 115.626 115.700 -0.016 0.000 2.402 195 S HA -0.131 4.338 4.470 -0.001 0.000 0.233 195 S C 0.913 175.508 174.600 -0.009 0.000 1.030 195 S CA 1.080 59.273 58.200 -0.012 0.000 1.003 195 S CB -0.949 62.246 63.200 -0.008 0.000 0.813 195 S HN 0.566 nan 8.310 nan 0.000 0.477 203 S N 0.608 116.315 115.700 0.012 0.000 2.406 203 S HA -0.076 4.394 4.470 -0.001 0.000 0.211 203 S C 0.730 175.339 174.600 0.016 0.000 1.045 203 S CA 1.006 59.214 58.200 0.012 0.000 1.058 203 S CB -0.351 62.854 63.200 0.008 0.000 1.044 203 S HN 0.401 nan 8.310 nan 0.000 0.413 204 E N 1.848 122.057 120.200 0.015 0.000 2.373 204 E HA 0.213 4.563 4.350 -0.001 0.000 0.267 204 E C -0.374 176.243 176.600 0.029 0.000 1.032 204 E CA -0.090 56.322 56.400 0.020 0.000 0.889 204 E CB 0.411 30.121 29.700 0.016 0.000 0.984 204 E HN 0.247 nan 8.360 nan 0.000 0.425 205 T N 1.464 116.039 114.554 0.035 0.000 2.940 205 T HA 0.184 4.533 4.350 -0.001 0.000 0.309 205 T C -0.176 174.565 174.700 0.068 0.000 1.056 205 T CA -0.430 61.699 62.100 0.049 0.000 1.137 205 T CB 0.453 69.348 68.868 0.046 0.000 0.976 205 T HN 0.102 nan 8.240 nan 0.000 0.547 206 V N 3.796 123.767 119.914 0.094 0.000 2.447 206 V HA 0.431 4.551 4.120 -0.001 0.000 0.292 206 V C 0.131 176.351 176.094 0.210 0.000 1.021 206 V CA -0.723 61.668 62.300 0.151 0.000 0.850 206 V CB 1.839 33.739 31.823 0.127 0.000 1.005 206 V HN 1.063 nan 8.190 nan 0.000 0.426 207 T N 3.030 117.718 114.554 0.224 0.000 2.942 207 T HA 0.545 4.894 4.350 -0.001 0.000 0.289 207 T C -0.619 174.156 174.700 0.125 0.000 1.044 207 T CA -0.487 61.705 62.100 0.153 0.000 1.023 207 T CB 1.904 70.811 68.868 0.065 0.000 1.123 207 T HN 0.843 nan 8.240 nan 0.000 0.512 208 c N 2.702 121.219 118.600 -0.140 0.000 2.441 208 c HA 0.752 5.322 4.570 -0.001 0.000 0.318 208 c C -1.208 172.677 174.090 -0.342 0.000 1.222 208 c CA -0.870 55.115 56.329 -0.575 0.000 1.474 208 c CB -0.722 41.225 42.510 -0.939 0.000 2.125 208 c HN 0.955 nan 8.230 nan 0.000 0.479 209 N N 4.118 122.620 118.700 -0.331 0.000 2.518 209 N HA 0.544 5.283 4.740 -0.001 0.000 0.254 209 N C -1.014 174.368 175.510 -0.213 0.000 0.979 209 N CA -0.559 52.368 53.050 -0.204 0.000 0.930 209 N CB 1.827 40.238 38.487 -0.127 0.000 1.152 209 N HN 0.527 nan 8.380 nan 0.000 0.505 210 V N 1.030 120.830 119.914 -0.191 0.000 2.481 210 V HA 0.826 4.945 4.120 -0.001 0.000 0.286 210 V C -0.022 175.995 176.094 -0.127 0.000 1.042 210 V CA -0.630 61.562 62.300 -0.180 0.000 0.928 210 V CB 1.223 32.929 31.823 -0.196 0.000 0.986 210 V HN 0.829 nan 8.190 nan 0.000 0.462 211 A N 3.263 126.015 122.820 -0.113 0.000 2.381 211 A HA 0.596 4.915 4.320 -0.001 0.000 0.299 211 A C -0.775 176.787 177.584 -0.035 0.000 1.049 211 A CA -0.489 51.508 52.037 -0.067 0.000 0.715 211 A CB 0.883 19.844 19.000 -0.065 0.000 1.222 211 A HN 0.971 nan 8.150 nan 0.000 0.428 212 H N 4.874 123.866 119.070 -0.130 0.000 2.645 212 H HA 0.269 4.825 4.556 -0.001 0.000 0.257 212 H C -2.166 173.122 175.328 -0.066 0.000 1.269 212 H CA -2.005 53.967 56.048 -0.128 0.000 1.409 212 H CB 1.306 30.992 29.762 -0.126 0.000 1.434 212 H HN 0.374 nan 8.280 nan 0.000 0.505 213 P HA -0.274 nan 4.420 nan 0.000 0.216 213 P C 1.528 178.649 177.300 -0.298 0.000 1.167 213 P CA 2.522 65.494 63.100 -0.213 0.000 0.933 213 P CB 0.049 31.655 31.700 -0.156 0.000 0.793 214 A N -0.652 121.885 122.820 -0.473 0.000 2.023 214 A HA -0.252 4.068 4.320 -0.001 0.000 0.223 214 A C 1.877 179.329 177.584 -0.219 0.000 1.180 214 A CA 2.700 54.527 52.037 -0.351 0.000 0.659 214 A CB -1.417 17.352 19.000 -0.386 0.000 0.817 214 A HN 0.423 nan 8.150 nan 0.000 0.466 215 S N -2.835 112.721 115.700 -0.239 0.000 2.749 215 S HA 0.383 4.853 4.470 -0.001 0.000 0.246 215 S C 0.423 175.018 174.600 -0.009 0.000 1.023 215 S CA 0.558 58.745 58.200 -0.022 0.000 1.012 215 S CB -0.007 63.276 63.200 0.139 0.000 0.942 215 S HN 0.803 nan 8.310 nan 0.000 0.531 216 S N 1.436 117.105 115.700 -0.051 0.000 3.549 216 S HA -0.145 4.325 4.470 -0.001 0.000 0.366 216 S C 0.110 174.707 174.600 -0.004 0.000 1.012 216 S CA 1.039 59.222 58.200 -0.029 0.000 1.141 216 S CB -2.224 60.965 63.200 -0.018 0.000 0.910 216 S HN 0.778 nan 8.310 nan 0.000 0.471 217 T N 2.418 116.982 114.554 0.016 0.000 2.733 217 T HA 0.403 4.753 4.350 -0.001 0.000 0.294 217 T C -0.001 174.698 174.700 -0.000 0.000 0.956 217 T CA -0.445 61.672 62.100 0.029 0.000 0.987 217 T CB 0.994 69.912 68.868 0.083 0.000 0.920 217 T HN 0.021 nan 8.240 nan 0.000 0.470 218 K N 3.626 124.016 120.400 -0.018 0.000 2.450 218 K HA 0.564 4.883 4.320 -0.001 0.000 0.257 218 K C -1.332 175.242 176.600 -0.044 0.000 0.953 218 K CA -0.566 55.700 56.287 -0.035 0.000 0.844 218 K CB 1.675 34.156 32.500 -0.032 0.000 1.103 218 K HN 0.399 nan 8.250 nan 0.000 0.429 219 V N 2.956 122.830 119.914 -0.065 0.000 2.680 219 V HA 0.439 4.559 4.120 -0.001 0.000 0.309 219 V C -0.634 175.410 176.094 -0.083 0.000 1.052 219 V CA -0.900 61.357 62.300 -0.072 0.000 0.908 219 V CB 2.178 33.946 31.823 -0.091 0.000 1.001 219 V HN 0.609 nan 8.190 nan 0.000 0.431 220 D N 3.320 123.681 120.400 -0.065 0.000 2.408 220 D HA 0.276 4.915 4.640 -0.001 0.000 0.261 220 D C -0.577 175.694 176.300 -0.048 0.000 1.190 220 D CA -0.476 53.486 54.000 -0.063 0.000 0.910 220 D CB 1.625 42.401 40.800 -0.039 0.000 1.097 220 D HN 0.310 nan 8.370 nan 0.000 0.522 221 K N 1.716 122.078 120.400 -0.063 0.000 2.211 221 K HA 0.220 4.540 4.320 -0.001 0.000 0.275 221 K C 0.202 176.804 176.600 0.004 0.000 1.024 221 K CA -0.474 55.797 56.287 -0.028 0.000 0.887 221 K CB 2.477 34.956 32.500 -0.034 0.000 1.084 221 K HN 0.202 nan 8.250 nan 0.000 0.463 222 K N 4.464 124.883 120.400 0.032 0.000 2.205 222 K HA 0.203 4.523 4.320 -0.001 0.000 0.279 222 K C 0.166 176.818 176.600 0.086 0.000 1.027 222 K CA -0.556 55.768 56.287 0.062 0.000 0.932 222 K CB 0.616 33.146 32.500 0.050 0.000 1.032 222 K HN 0.347 nan 8.250 nan 0.000 0.466 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.118 63.100 0.029 0.000 0.800 227 P CB 0.000 31.714 31.700 0.023 0.000 0.726