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 3d18_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQHAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDETQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.733 174.900 -0.279 0.000 0.946 1 G CA 0.000 45.007 45.100 -0.155 0.000 0.502 2 S N 0.437 115.959 115.700 -0.296 0.000 2.617 2 S HA 0.703 5.169 4.470 -0.006 0.000 0.269 2 S C -0.667 173.639 174.600 -0.489 0.000 1.292 2 S CA -0.336 57.715 58.200 -0.248 0.000 1.010 2 S CB 0.636 63.766 63.200 -0.117 0.000 0.944 2 S HN 0.519 nan 8.310 nan 0.000 0.536 3 H N 0.038 119.115 119.070 0.012 0.000 2.985 3 H HA 0.603 5.155 4.556 -0.006 0.000 0.360 3 H C -0.657 174.695 175.328 0.040 0.000 1.221 3 H CA -0.651 55.410 56.048 0.021 0.000 1.121 3 H CB 1.963 31.730 29.762 0.009 0.000 1.854 3 H HN 0.705 nan 8.280 nan 0.000 0.551 4 S N 1.001 116.815 115.700 0.189 0.000 2.569 4 S HA 0.662 5.128 4.470 -0.006 0.000 0.280 4 S C -0.608 174.072 174.600 0.134 0.000 1.111 4 S CA -0.934 57.349 58.200 0.137 0.000 0.887 4 S CB 2.769 66.020 63.200 0.085 0.000 1.095 4 S HN 0.596 nan 8.310 nan 0.000 0.476 5 M N 2.152 121.820 119.600 0.114 0.000 2.395 5 M HA 0.650 5.126 4.480 -0.006 0.000 0.307 5 M C -1.613 174.668 176.300 -0.032 0.000 1.091 5 M CA -0.390 54.962 55.300 0.086 0.000 0.919 5 M CB 1.579 34.265 32.600 0.143 0.000 1.662 5 M HN 0.767 nan 8.290 nan 0.000 0.440 6 R N 3.522 123.908 120.500 -0.191 0.000 2.604 6 R HA 0.411 4.747 4.340 -0.006 0.000 0.281 6 R C -2.173 173.658 176.300 -0.781 0.000 1.020 6 R CA -0.566 55.240 56.100 -0.489 0.000 0.899 6 R CB 1.785 31.699 30.300 -0.643 0.000 1.205 6 R HN 0.705 nan 8.270 nan 0.000 0.450 7 Y N 2.145 122.046 120.300 -0.665 0.000 2.328 7 Y HA 0.473 5.019 4.550 -0.007 0.000 0.337 7 Y C -0.149 175.230 175.900 -0.868 0.000 0.966 7 Y CA -0.596 57.079 58.100 -0.708 0.000 1.136 7 Y CB 1.216 39.221 38.460 -0.758 0.000 1.170 7 Y HN 0.352 nan 8.280 nan 0.000 0.470 8 F N 2.210 121.998 119.950 -0.270 0.000 2.450 8 F HA 0.580 5.105 4.527 -0.004 0.000 0.332 8 F C -0.347 175.183 175.800 -0.449 0.000 1.093 8 F CA -0.931 56.946 58.000 -0.206 0.000 1.003 8 F CB 1.278 40.248 39.000 -0.051 0.000 1.151 8 F HN 0.461 nan 8.300 nan 0.000 0.474 9 H N -0.665 118.528 119.070 0.205 0.000 2.771 9 H HA 0.637 5.189 4.556 -0.007 0.000 0.361 9 H C -1.091 174.312 175.328 0.125 0.000 1.108 9 H CA -1.018 55.102 56.048 0.119 0.000 1.201 9 H CB 1.979 31.895 29.762 0.255 0.000 1.681 9 H HN 0.464 nan 8.280 nan 0.000 0.534 10 T N 1.984 116.625 114.554 0.145 0.000 2.937 10 T HA 0.502 4.849 4.350 -0.006 0.000 0.297 10 T C -0.555 174.265 174.700 0.199 0.000 0.991 10 T CA -0.810 61.382 62.100 0.152 0.000 0.990 10 T CB 1.255 70.164 68.868 0.069 0.000 0.991 10 T HN 0.513 nan 8.240 nan 0.000 0.440 11 S N 1.936 117.800 115.700 0.274 0.000 2.482 11 S HA 0.722 5.188 4.470 -0.006 0.000 0.303 11 S C -0.526 174.185 174.600 0.185 0.000 1.091 11 S CA -0.705 57.664 58.200 0.282 0.000 1.057 11 S CB 1.422 64.816 63.200 0.324 0.000 1.031 11 S HN 0.534 nan 8.310 nan 0.000 0.485 12 V N 3.300 123.303 119.914 0.148 0.000 2.409 12 V HA 0.421 4.537 4.120 -0.006 0.000 0.290 12 V C 0.257 176.409 176.094 0.097 0.000 1.017 12 V CA -0.890 61.471 62.300 0.102 0.000 0.841 12 V CB 1.507 33.367 31.823 0.061 0.000 1.003 12 V HN 0.985 nan 8.190 nan 0.000 0.426 13 S N 4.863 120.625 115.700 0.105 0.000 2.593 13 S HA 0.588 5.055 4.470 -0.006 0.000 0.269 13 S C 0.174 174.808 174.600 0.057 0.000 1.334 13 S CA -0.664 57.592 58.200 0.094 0.000 1.015 13 S CB 0.644 63.922 63.200 0.129 0.000 0.912 13 S HN 0.929 nan 8.310 nan 0.000 0.541 14 R N -0.729 119.801 120.500 0.050 0.000 2.837 14 R HA 0.351 4.688 4.340 -0.006 0.000 0.245 14 R C -3.453 172.865 176.300 0.030 0.000 1.712 14 R CA -1.535 54.583 56.100 0.029 0.000 1.539 14 R CB -0.180 30.135 30.300 0.025 0.000 1.490 14 R HN 0.339 nan 8.270 nan 0.000 0.667 15 P HA 0.032 nan 4.420 nan 0.000 0.262 15 P C 0.929 178.243 177.300 0.022 0.000 1.182 15 P CA 1.694 64.814 63.100 0.034 0.000 0.761 15 P CB 0.916 32.640 31.700 0.041 0.000 0.795 16 G N 3.248 112.061 108.800 0.021 0.000 2.176 16 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.253 16 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.253 16 G C 0.569 175.476 174.900 0.013 0.000 0.979 16 G CA -0.279 44.830 45.100 0.015 0.000 0.641 16 G HN 0.575 nan 8.290 nan 0.000 0.530 17 R N 0.074 120.583 120.500 0.016 0.000 2.727 17 R HA 0.497 4.833 4.340 -0.006 0.000 0.410 17 R C 1.148 177.459 176.300 0.019 0.000 1.101 17 R CA 0.357 56.466 56.100 0.014 0.000 1.045 17 R CB 0.576 30.883 30.300 0.012 0.000 1.380 17 R HN 1.433 nan 8.270 nan 0.000 0.587 18 G N 1.121 109.933 108.800 0.021 0.000 2.584 18 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.229 18 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.229 18 G C -0.626 174.293 174.900 0.032 0.000 1.320 18 G CA -0.712 44.402 45.100 0.024 0.000 0.891 18 G HN 0.187 nan 8.290 nan 0.000 0.573 19 E N 1.221 121.443 120.200 0.037 0.000 2.314 19 E HA 0.487 4.833 4.350 -0.006 0.000 0.262 19 E C -2.053 174.585 176.600 0.063 0.000 1.093 19 E CA -1.447 54.980 56.400 0.046 0.000 0.908 19 E CB 0.358 30.083 29.700 0.042 0.000 1.091 19 E HN 0.272 nan 8.360 nan 0.000 0.425 20 P HA 0.013 nan 4.420 nan 0.000 0.266 20 P C -0.212 177.167 177.300 0.132 0.000 1.195 20 P CA 0.302 63.463 63.100 0.102 0.000 0.768 20 P CB 0.453 32.222 31.700 0.116 0.000 0.838 21 R N 2.859 123.437 120.500 0.130 0.000 2.340 21 R HA 0.383 4.719 4.340 -0.006 0.000 0.300 21 R C -1.089 175.354 176.300 0.238 0.000 1.069 21 R CA -0.396 55.794 56.100 0.150 0.000 0.984 21 R CB 0.051 30.404 30.300 0.087 0.000 1.003 21 R HN 0.372 nan 8.270 nan 0.000 0.459 22 F N 6.331 126.350 119.950 0.116 0.000 2.449 22 F HA 0.515 5.039 4.527 -0.006 0.000 0.342 22 F C -1.230 174.686 175.800 0.194 0.000 1.127 22 F CA -0.845 57.253 58.000 0.164 0.000 0.975 22 F CB 0.910 40.027 39.000 0.196 0.000 1.146 22 F HN 0.347 nan 8.300 nan 0.000 0.444 23 I N 5.271 125.549 120.570 -0.487 0.000 2.499 23 I HA 0.358 4.524 4.170 -0.006 0.000 0.288 23 I C -0.636 175.135 176.117 -0.576 0.000 1.048 23 I CA -0.576 60.481 61.300 -0.404 0.000 1.062 23 I CB 2.359 40.266 38.000 -0.157 0.000 1.238 23 I HN 0.595 nan 8.210 nan 0.000 0.426 24 T N 6.258 120.542 114.554 -0.451 0.000 2.886 24 T HA 0.764 5.110 4.350 -0.006 0.000 0.292 24 T C -1.079 173.548 174.700 -0.122 0.000 1.012 24 T CA -0.499 61.414 62.100 -0.312 0.000 0.982 24 T CB 1.332 70.026 68.868 -0.290 0.000 1.018 24 T HN 0.419 nan 8.240 nan 0.000 0.451 25 V N 1.665 121.538 119.914 -0.067 0.000 2.876 25 V HA 1.037 5.153 4.120 -0.006 0.000 0.312 25 V C 0.159 176.246 176.094 -0.011 0.000 1.085 25 V CA -0.800 61.475 62.300 -0.042 0.000 0.945 25 V CB 1.655 33.485 31.823 0.011 0.000 1.017 25 V HN 1.104 nan 8.190 nan 0.000 0.428 26 G N 1.661 110.317 108.800 -0.240 0.000 2.452 26 G HA2 0.713 4.669 3.960 -0.006 0.000 0.324 26 G HA3 0.713 4.669 3.960 -0.006 0.000 0.324 26 G C -1.912 172.830 174.900 -0.264 0.000 1.214 26 G CA -0.670 44.209 45.100 -0.370 0.000 0.947 26 G HN 0.690 nan 8.290 nan 0.000 0.478 27 Y N 0.219 120.635 120.300 0.194 0.000 2.499 27 Y HA 0.521 5.068 4.550 -0.006 0.000 0.347 27 Y C -0.123 176.021 175.900 0.407 0.000 0.987 27 Y CA -0.814 57.542 58.100 0.427 0.000 1.044 27 Y CB 2.964 41.627 38.460 0.337 0.000 1.245 27 Y HN 0.368 nan 8.280 nan 0.000 0.461 28 V N 4.117 124.343 119.914 0.520 0.000 2.384 28 V HA 0.275 4.391 4.120 -0.006 0.000 0.287 28 V C -0.255 176.047 176.094 0.347 0.000 1.020 28 V CA -0.813 61.648 62.300 0.269 0.000 0.850 28 V CB 0.932 32.768 31.823 0.021 0.000 0.987 28 V HN 0.972 nan 8.190 nan 0.000 0.436 29 D N 3.275 123.842 120.400 0.278 0.000 3.417 29 D HA -0.240 4.397 4.640 -0.006 0.000 0.163 29 D C 0.443 176.929 176.300 0.310 0.000 1.070 29 D CA 1.672 55.822 54.000 0.250 0.000 1.047 29 D CB -0.210 40.765 40.800 0.292 0.000 0.514 29 D HN 0.716 nan 8.370 nan 0.000 0.532 30 D N 0.673 121.272 120.400 0.331 0.000 2.434 30 D HA 0.114 4.750 4.640 -0.006 0.000 0.232 30 D C -0.227 176.520 176.300 0.745 0.000 1.166 30 D CA 0.448 54.704 54.000 0.426 0.000 0.830 30 D CB -0.079 40.845 40.800 0.207 0.000 0.960 30 D HN 0.049 nan 8.370 nan 0.000 0.497 31 T N 1.538 116.529 114.554 0.729 0.000 2.788 31 T HA 0.233 4.580 4.350 -0.006 0.000 0.296 31 T C 0.098 175.089 174.700 0.485 0.000 1.009 31 T CA -0.659 61.798 62.100 0.595 0.000 0.949 31 T CB 1.607 70.794 68.868 0.532 0.000 0.946 31 T HN -0.009 nan 8.240 nan 0.000 0.453 32 L N 5.142 126.465 121.223 0.167 0.000 2.499 32 L HA 0.308 4.644 4.340 -0.006 0.000 0.273 32 L C 0.378 177.219 176.870 -0.048 0.000 1.195 32 L CA 0.480 55.098 54.840 -0.370 0.000 0.882 32 L CB -0.185 41.642 42.059 -0.387 0.000 1.133 32 L HN 0.737 nan 8.230 nan 0.000 0.483 33 F N 4.875 124.659 119.950 -0.277 0.000 2.819 33 F HA 0.496 5.019 4.527 -0.006 0.000 0.325 33 F C -0.291 175.397 175.800 -0.186 0.000 1.041 33 F CA 0.028 57.843 58.000 -0.308 0.000 1.184 33 F CB -0.210 38.531 39.000 -0.432 0.000 1.019 33 F HN 0.215 nan 8.300 nan 0.000 0.590 34 V N 0.807 120.313 119.914 -0.680 0.000 2.971 34 V HA 0.908 5.024 4.120 -0.006 0.000 0.309 34 V C -1.090 174.859 176.094 -0.242 0.000 1.130 34 V CA -1.074 61.008 62.300 -0.364 0.000 0.964 34 V CB 1.898 33.522 31.823 -0.332 0.000 1.029 34 V HN 0.595 nan 8.190 nan 0.000 0.427 35 R N 2.384 122.830 120.500 -0.090 0.000 2.740 35 R HA 0.892 5.228 4.340 -0.006 0.000 0.273 35 R C -1.836 174.516 176.300 0.086 0.000 0.998 35 R CA -0.648 55.424 56.100 -0.046 0.000 0.900 35 R CB 1.795 32.039 30.300 -0.093 0.000 1.223 35 R HN 1.025 nan 8.270 nan 0.000 0.466 36 F N 1.219 121.119 119.950 -0.082 0.000 2.588 36 F HA 0.490 5.013 4.527 -0.007 0.000 0.314 36 F C -1.794 173.961 175.800 -0.074 0.000 1.134 36 F CA -0.693 57.287 58.000 -0.033 0.000 0.961 36 F CB 2.391 41.420 39.000 0.048 0.000 1.239 36 F HN 0.735 nan 8.300 nan 0.000 0.448 37 D N 2.746 122.861 120.400 -0.476 0.000 2.620 37 D HA 0.202 4.838 4.640 -0.006 0.000 0.252 37 D C 0.527 176.589 176.300 -0.396 0.000 1.207 37 D CA -0.007 53.825 54.000 -0.281 0.000 0.884 37 D CB 2.172 42.858 40.800 -0.189 0.000 1.262 37 D HN 0.525 nan 8.370 nan 0.000 0.552 38 S N 2.396 118.067 115.700 -0.048 0.000 2.469 38 S HA -0.136 4.330 4.470 -0.006 0.000 0.238 38 S C 0.837 175.427 174.600 -0.016 0.000 0.998 38 S CA 0.739 58.979 58.200 0.067 0.000 0.957 38 S CB 0.108 63.508 63.200 0.334 0.000 0.764 38 S HN 0.367 nan 8.310 nan 0.000 0.514 39 D N 1.838 122.211 120.400 -0.044 0.000 2.339 39 D HA 0.450 5.086 4.640 -0.006 0.000 0.217 39 D C 0.761 177.015 176.300 -0.078 0.000 1.050 39 D CA 0.325 54.301 54.000 -0.040 0.000 0.856 39 D CB 0.236 41.023 40.800 -0.020 0.000 0.922 39 D HN 0.591 nan 8.370 nan 0.000 0.518 40 A N 0.474 123.211 122.820 -0.139 0.000 2.406 40 A HA 0.455 4.771 4.320 -0.006 0.000 0.243 40 A C 1.754 179.273 177.584 -0.109 0.000 1.082 40 A CA 0.350 52.300 52.037 -0.145 0.000 0.786 40 A CB 0.464 19.331 19.000 -0.221 0.000 1.029 40 A HN 0.154 nan 8.150 nan 0.000 0.495 41 A N 1.058 123.826 122.820 -0.088 0.000 1.884 41 A HA -0.000 4.316 4.320 -0.006 0.000 0.219 41 A C 1.537 179.086 177.584 -0.058 0.000 1.197 41 A CA 2.379 54.378 52.037 -0.063 0.000 0.637 41 A CB -0.482 18.485 19.000 -0.056 0.000 0.827 41 A HN 1.395 nan 8.150 nan 0.000 0.450 42 S N 0.252 115.909 115.700 -0.071 0.000 2.389 42 S HA 0.503 4.970 4.470 -0.006 0.000 0.201 42 S C -3.011 171.542 174.600 -0.077 0.000 1.422 42 S CA -1.423 56.745 58.200 -0.053 0.000 1.216 42 S CB 0.381 63.561 63.200 -0.033 0.000 1.130 42 S HN 0.147 nan 8.310 nan 0.000 0.465 43 P HA 0.245 nan 4.420 nan 0.000 0.261 43 P C -0.459 176.815 177.300 -0.043 0.000 1.203 43 P CA 0.039 62.980 63.100 -0.265 0.000 0.767 43 P CB 0.331 31.819 31.700 -0.354 0.000 0.785 44 R N 2.011 122.480 120.500 -0.051 0.000 2.771 44 R HA 0.315 4.651 4.340 -0.006 0.000 0.274 44 R C -0.282 176.178 176.300 0.267 0.000 0.987 44 R CA -0.974 55.239 56.100 0.188 0.000 0.908 44 R CB 1.792 32.135 30.300 0.071 0.000 1.213 44 R HN 0.477 nan 8.270 nan 0.000 0.468 45 E N 1.877 122.346 120.200 0.448 0.000 2.344 45 E HA 0.027 4.373 4.350 -0.006 0.000 0.270 45 E C -0.809 175.875 176.600 0.140 0.000 1.021 45 E CA 0.295 56.927 56.400 0.386 0.000 0.887 45 E CB 0.705 30.656 29.700 0.418 0.000 0.997 45 E HN 0.297 nan 8.360 nan 0.000 0.429 46 E N 5.340 125.540 120.200 -0.001 0.000 2.212 46 E HA 0.337 4.683 4.350 -0.006 0.000 0.268 46 E C -2.313 174.145 176.600 -0.238 0.000 0.902 46 E CA -2.295 53.956 56.400 -0.248 0.000 0.779 46 E CB 1.745 31.328 29.700 -0.196 0.000 1.172 46 E HN 0.438 nan 8.360 nan 0.000 0.409 47 P HA 0.106 nan 4.420 nan 0.000 0.271 47 P C -0.155 177.040 177.300 -0.175 0.000 1.218 47 P CA -0.259 62.731 63.100 -0.183 0.000 0.780 47 P CB 0.988 32.543 31.700 -0.242 0.000 0.901 48 R N 0.362 120.763 120.500 -0.165 0.000 2.549 48 R HA 0.494 4.830 4.340 -0.006 0.000 0.361 48 R C -0.093 176.085 176.300 -0.204 0.000 0.969 48 R CA -0.234 55.763 56.100 -0.173 0.000 1.158 48 R CB 0.755 30.955 30.300 -0.166 0.000 1.456 48 R HN 0.588 nan 8.270 nan 0.000 0.540 49 A N 1.031 123.657 122.820 -0.323 0.000 2.515 49 A HA 0.599 4.915 4.320 -0.006 0.000 0.298 49 A C -2.157 175.123 177.584 -0.506 0.000 1.059 49 A CA -1.162 50.578 52.037 -0.495 0.000 0.698 49 A CB 1.894 20.324 19.000 -0.949 0.000 1.289 49 A HN -0.186 nan 8.150 nan 0.000 0.404 50 P HA -0.140 nan 4.420 nan 0.000 0.216 50 P C 1.279 178.531 177.300 -0.079 0.000 1.150 50 P CA 1.516 64.534 63.100 -0.136 0.000 0.837 50 P CB -0.173 31.520 31.700 -0.013 0.000 0.786 51 W N -0.749 120.572 121.300 0.036 0.000 2.825 51 W HA 0.118 4.774 4.660 -0.007 0.000 0.243 51 W C 1.209 177.752 176.519 0.040 0.000 1.293 51 W CA -0.256 57.107 57.345 0.029 0.000 1.403 51 W CB -1.187 28.276 29.460 0.005 0.000 1.134 51 W HN -0.118 nan 8.180 nan 0.000 0.666 52 I N 1.331 121.807 120.570 -0.156 0.000 3.783 52 I HA -0.003 4.163 4.170 -0.006 0.000 0.310 52 I C 2.170 178.389 176.117 0.170 0.000 1.274 52 I CA 0.757 62.047 61.300 -0.017 0.000 1.294 52 I CB -0.141 37.776 38.000 -0.137 0.000 1.051 52 I HN -0.162 nan 8.210 nan 0.000 0.435 53 E N 0.402 120.678 120.200 0.128 0.000 2.204 53 E HA -0.280 4.066 4.350 -0.006 0.000 0.195 53 E C 1.795 178.522 176.600 0.212 0.000 0.990 53 E CA 1.264 57.772 56.400 0.180 0.000 0.821 53 E CB -0.137 29.590 29.700 0.044 0.000 0.750 53 E HN 0.696 nan 8.360 nan 0.000 0.477 54 Q N 1.018 120.911 119.800 0.156 0.000 2.364 54 Q HA -0.043 4.293 4.340 -0.006 0.000 0.207 54 Q C 0.174 176.251 176.000 0.127 0.000 0.970 54 Q CA 0.553 56.436 55.803 0.133 0.000 0.888 54 Q CB -0.020 28.786 28.738 0.114 0.000 0.951 54 Q HN 0.043 nan 8.270 nan 0.000 0.469 55 E N 1.951 122.201 120.200 0.084 0.000 2.414 55 E HA 0.143 4.489 4.350 -0.006 0.000 0.263 55 E C 0.319 176.999 176.600 0.134 0.000 1.000 55 E CA 0.548 56.902 56.400 -0.077 0.000 0.914 55 E CB 0.671 29.902 29.700 -0.780 0.000 0.948 55 E HN 0.370 nan 8.360 nan 0.000 0.444 56 G N 2.984 111.867 108.800 0.139 0.000 2.651 56 G HA2 0.122 4.078 3.960 -0.006 0.000 0.260 56 G HA3 0.122 4.078 3.960 -0.006 0.000 0.260 56 G C -1.564 173.529 174.900 0.321 0.000 1.216 56 G CA -0.944 44.286 45.100 0.218 0.000 0.913 56 G HN 0.298 nan 8.290 nan 0.000 0.535 57 P HA -0.082 nan 4.420 nan 0.000 0.218 57 P C 1.327 178.786 177.300 0.266 0.000 1.148 57 P CA 1.297 64.593 63.100 0.327 0.000 0.822 57 P CB 0.199 32.020 31.700 0.203 0.000 0.784 58 E N -1.587 118.729 120.200 0.192 0.000 2.077 58 E HA -0.218 4.129 4.350 -0.006 0.000 0.193 58 E C 1.970 178.633 176.600 0.104 0.000 0.989 58 E CA 0.985 57.466 56.400 0.135 0.000 0.800 58 E CB -1.335 28.438 29.700 0.120 0.000 0.746 58 E HN 0.348 nan 8.360 nan 0.000 0.452 59 Y N -0.105 120.163 120.300 -0.053 0.000 2.097 59 Y HA -0.271 4.275 4.550 -0.007 0.000 0.282 59 Y C 1.641 177.367 175.900 -0.290 0.000 1.152 59 Y CA 1.757 59.711 58.100 -0.244 0.000 1.136 59 Y CB -0.295 37.921 38.460 -0.408 0.000 0.975 59 Y HN 0.053 nan 8.280 nan 0.000 0.498 60 W N 0.657 122.113 121.300 0.259 0.000 2.388 60 W HA -0.150 4.506 4.660 -0.007 0.000 0.294 60 W C 2.134 178.674 176.519 0.035 0.000 1.212 60 W CA 0.905 58.337 57.345 0.145 0.000 1.271 60 W CB -0.418 29.144 29.460 0.170 0.000 1.126 60 W HN 0.067 nan 8.180 nan 0.000 0.535 61 D N -0.130 120.402 120.400 0.219 0.000 2.097 61 D HA -0.182 4.454 4.640 -0.006 0.000 0.195 61 D C 2.043 178.355 176.300 0.021 0.000 0.989 61 D CA 1.371 55.441 54.000 0.116 0.000 0.827 61 D CB -0.557 40.300 40.800 0.095 0.000 0.966 61 D HN 0.080 nan 8.370 nan 0.000 0.456 62 R N 0.616 121.083 120.500 -0.056 0.000 2.073 62 R HA -0.123 4.213 4.340 -0.006 0.000 0.234 62 R C 1.954 178.142 176.300 -0.187 0.000 1.134 62 R CA 1.117 57.137 56.100 -0.133 0.000 0.952 62 R CB 0.104 30.289 30.300 -0.192 0.000 0.850 62 R HN 0.083 nan 8.270 nan 0.000 0.433 63 E N -0.223 119.820 120.200 -0.261 0.000 2.058 63 E HA -0.160 4.186 4.350 -0.006 0.000 0.194 63 E C 1.951 178.486 176.600 -0.109 0.000 0.997 63 E CA 1.878 58.130 56.400 -0.247 0.000 0.801 63 E CB -0.327 29.203 29.700 -0.283 0.000 0.746 63 E HN 0.388 nan 8.360 nan 0.000 0.450 64 T N 1.653 116.213 114.554 0.009 0.000 2.746 64 T HA -0.155 4.192 4.350 -0.006 0.000 0.267 64 T C 1.966 176.631 174.700 -0.059 0.000 1.039 64 T CA 1.218 63.347 62.100 0.048 0.000 1.142 64 T CB -0.139 68.837 68.868 0.179 0.000 0.866 64 T HN 0.221 nan 8.240 nan 0.000 0.444 65 Q N 0.247 120.014 119.800 -0.055 0.000 2.061 65 Q HA -0.062 4.274 4.340 -0.006 0.000 0.204 65 Q C 2.353 178.270 176.000 -0.138 0.000 0.984 65 Q CA 1.384 57.140 55.803 -0.078 0.000 0.846 65 Q CB -0.402 28.297 28.738 -0.064 0.000 0.902 65 Q HN 0.521 nan 8.270 nan 0.000 0.421 66 I N -0.036 120.435 120.570 -0.165 0.000 2.179 66 I HA -0.352 3.814 4.170 -0.006 0.000 0.242 66 I C 2.448 178.427 176.117 -0.229 0.000 1.088 66 I CA 0.794 61.981 61.300 -0.188 0.000 1.357 66 I CB -0.374 37.507 38.000 -0.199 0.000 1.051 66 I HN 0.337 nan 8.210 nan 0.000 0.409 67 C N 0.885 120.002 119.300 -0.305 0.000 2.413 67 C HA -0.179 4.277 4.460 -0.006 0.000 0.276 67 C C 2.793 177.424 174.990 -0.597 0.000 1.236 67 C CA 0.997 59.715 59.018 -0.499 0.000 1.735 67 C CB -0.974 26.126 27.740 -1.066 0.000 2.031 67 C HN 0.429 nan 8.230 nan 0.000 0.474 68 K N 0.897 121.022 120.400 -0.458 0.000 2.057 68 K HA -0.090 4.227 4.320 -0.006 0.000 0.206 68 K C 2.258 178.715 176.600 -0.240 0.000 1.050 68 K CA 1.526 57.668 56.287 -0.242 0.000 0.935 68 K CB -0.331 32.132 32.500 -0.063 0.000 0.715 68 K HN 0.486 nan 8.250 nan 0.000 0.439 69 A N 1.753 124.442 122.820 -0.218 0.000 1.933 69 A HA -0.209 4.108 4.320 -0.006 0.000 0.218 69 A C 2.052 179.486 177.584 -0.250 0.000 1.175 69 A CA 1.748 53.671 52.037 -0.191 0.000 0.628 69 A CB -0.292 18.616 19.000 -0.153 0.000 0.814 69 A HN 0.111 nan 8.150 nan 0.000 0.444 70 K N 0.326 120.529 120.400 -0.329 0.000 2.057 70 K HA 0.073 4.389 4.320 -0.006 0.000 0.206 70 K C 1.969 178.156 176.600 -0.687 0.000 1.050 70 K CA 1.569 57.621 56.287 -0.391 0.000 0.935 70 K CB -0.625 31.718 32.500 -0.261 0.000 0.715 70 K HN 0.293 nan 8.250 nan 0.000 0.439 71 A N 0.523 122.702 122.820 -1.068 0.000 1.908 71 A HA -0.247 4.069 4.320 -0.006 0.000 0.218 71 A C 2.210 179.558 177.584 -0.393 0.000 1.181 71 A CA 2.054 53.485 52.037 -1.009 0.000 0.627 71 A CB -0.822 17.811 19.000 -0.612 0.000 0.818 71 A HN 0.497 nan 8.150 nan 0.000 0.445 72 Q N 0.187 119.822 119.800 -0.274 0.000 2.050 72 Q HA -0.139 4.198 4.340 -0.006 0.000 0.202 72 Q C 2.172 178.095 176.000 -0.128 0.000 0.980 72 Q CA 3.071 58.783 55.803 -0.151 0.000 0.840 72 Q CB -1.053 27.616 28.738 -0.115 0.000 0.898 72 Q HN 0.726 nan 8.270 nan 0.000 0.424 73 T N -1.922 112.545 114.554 -0.144 0.000 2.788 73 T HA -0.137 4.209 4.350 -0.006 0.000 0.268 73 T C 1.363 176.021 174.700 -0.070 0.000 1.044 73 T CA 1.395 63.439 62.100 -0.094 0.000 1.139 73 T CB -0.489 68.332 68.868 -0.079 0.000 0.867 73 T HN 0.188 nan 8.240 nan 0.000 0.454 74 D N 1.267 121.613 120.400 -0.090 0.000 2.123 74 D HA -0.026 4.610 4.640 -0.006 0.000 0.196 74 D C 2.499 178.795 176.300 -0.008 0.000 0.992 74 D CA 0.914 54.906 54.000 -0.014 0.000 0.833 74 D CB -0.234 40.581 40.800 0.025 0.000 0.954 74 D HN 0.458 nan 8.370 nan 0.000 0.455 75 R N 0.323 120.804 120.500 -0.033 0.000 2.073 75 R HA -0.121 4.215 4.340 -0.006 0.000 0.234 75 R C 2.249 178.528 176.300 -0.035 0.000 1.134 75 R CA 1.221 57.311 56.100 -0.016 0.000 0.952 75 R CB -0.233 30.055 30.300 -0.021 0.000 0.850 75 R HN 0.299 nan 8.270 nan 0.000 0.433 76 E N 0.686 120.854 120.200 -0.053 0.000 2.051 76 E HA -0.212 4.135 4.350 -0.006 0.000 0.192 76 E C 1.277 177.813 176.600 -0.106 0.000 0.991 76 E CA 1.599 57.957 56.400 -0.070 0.000 0.799 76 E CB 0.084 29.745 29.700 -0.064 0.000 0.748 76 E HN 0.216 nan 8.360 nan 0.000 0.449 77 D N 0.400 120.740 120.400 -0.100 0.000 2.117 77 D HA -0.156 4.480 4.640 -0.006 0.000 0.197 77 D C 2.088 178.265 176.300 -0.205 0.000 0.987 77 D CA 0.747 54.652 54.000 -0.159 0.000 0.829 77 D CB -0.209 40.536 40.800 -0.091 0.000 0.961 77 D HN 0.247 nan 8.370 nan 0.000 0.460 78 L N 0.383 121.546 121.223 -0.101 0.000 2.046 78 L HA -0.142 4.195 4.340 -0.006 0.000 0.208 78 L C 2.603 179.403 176.870 -0.116 0.000 1.077 78 L CA 1.134 55.937 54.840 -0.062 0.000 0.747 78 L CB -0.159 41.931 42.059 0.052 0.000 0.896 78 L HN -0.038 nan 8.230 nan 0.000 0.432 79 R N -0.874 119.560 120.500 -0.109 0.000 2.081 79 R HA -0.135 4.202 4.340 -0.006 0.000 0.235 79 R C 2.257 178.432 176.300 -0.208 0.000 1.131 79 R CA 1.883 57.912 56.100 -0.117 0.000 0.960 79 R CB -0.765 29.485 30.300 -0.084 0.000 0.856 79 R HN 0.331 nan 8.270 nan 0.000 0.436 80 T N 1.853 116.226 114.554 -0.302 0.000 2.684 80 T HA -0.121 4.225 4.350 -0.006 0.000 0.267 80 T C 1.914 176.170 174.700 -0.741 0.000 1.036 80 T CA 1.198 62.983 62.100 -0.525 0.000 1.148 80 T CB -0.202 68.303 68.868 -0.605 0.000 0.863 80 T HN 0.125 nan 8.240 nan 0.000 0.436 81 L N 0.415 121.249 121.223 -0.649 0.000 2.083 81 L HA -0.047 4.289 4.340 -0.006 0.000 0.209 81 L C 2.447 179.152 176.870 -0.274 0.000 1.083 81 L CA 0.944 55.412 54.840 -0.621 0.000 0.752 81 L CB -0.637 40.814 42.059 -1.014 0.000 0.899 81 L HN 0.258 nan 8.230 nan 0.000 0.433 82 L N -0.740 120.355 121.223 -0.214 0.000 2.042 82 L HA -0.235 4.101 4.340 -0.006 0.000 0.210 82 L C 2.881 179.731 176.870 -0.033 0.000 1.076 82 L CA 1.361 56.148 54.840 -0.090 0.000 0.749 82 L CB -0.531 41.483 42.059 -0.074 0.000 0.893 82 L HN 0.250 nan 8.230 nan 0.000 0.432 83 R N -1.067 119.380 120.500 -0.087 0.000 2.070 83 R HA -0.169 4.168 4.340 -0.006 0.000 0.233 83 R C 2.355 178.698 176.300 0.071 0.000 1.137 83 R CA 1.388 57.478 56.100 -0.016 0.000 0.945 83 R CB -0.540 29.738 30.300 -0.035 0.000 0.845 83 R HN 0.231 nan 8.270 nan 0.000 0.430 84 Y N -0.427 119.766 120.300 -0.178 0.000 2.256 84 Y HA -0.205 4.341 4.550 -0.007 0.000 0.288 84 Y C 1.512 177.181 175.900 -0.385 0.000 1.155 84 Y CA 0.789 58.696 58.100 -0.322 0.000 1.203 84 Y CB -0.499 37.672 38.460 -0.481 0.000 0.980 84 Y HN 0.128 nan 8.280 nan 0.000 0.530 85 Y N -0.225 120.141 120.300 0.110 0.000 2.507 85 Y HA 0.180 4.729 4.550 -0.003 0.000 0.254 85 Y C 0.365 176.303 175.900 0.064 0.000 1.171 85 Y CA -0.701 57.455 58.100 0.092 0.000 1.238 85 Y CB -0.359 38.179 38.460 0.129 0.000 1.148 85 Y HN 0.070 nan 8.280 nan 0.000 0.525 86 N N 1.215 120.002 118.700 0.144 0.000 2.740 86 N HA -0.229 4.508 4.740 -0.006 0.000 0.248 86 N C -0.654 174.918 175.510 0.103 0.000 1.062 86 N CA 0.745 53.853 53.050 0.097 0.000 0.704 86 N CB -1.346 37.189 38.487 0.079 0.000 0.968 86 N HN 0.543 nan 8.380 nan 0.000 0.547 87 Q N 0.084 119.947 119.800 0.104 0.000 2.214 87 Q HA 0.475 4.811 4.340 -0.006 0.000 0.251 87 Q C 0.617 176.664 176.000 0.078 0.000 0.936 87 Q CA -0.635 55.228 55.803 0.099 0.000 0.894 87 Q CB 1.291 30.078 28.738 0.083 0.000 1.252 87 Q HN 0.395 nan 8.270 nan 0.000 0.448 88 S N 0.424 116.182 115.700 0.096 0.000 2.608 88 S HA 0.070 4.536 4.470 -0.006 0.000 0.261 88 S C 0.381 175.040 174.600 0.098 0.000 1.314 88 S CA -0.451 57.798 58.200 0.081 0.000 0.992 88 S CB 0.715 63.960 63.200 0.074 0.000 0.935 88 S HN 0.671 nan 8.310 nan 0.000 0.564 89 E N 0.334 120.578 120.200 0.074 0.000 2.476 89 E HA 0.158 4.504 4.350 -0.006 0.000 0.191 89 E C 1.667 178.318 176.600 0.084 0.000 1.064 89 E CA 0.277 56.723 56.400 0.078 0.000 0.866 89 E CB -0.186 29.543 29.700 0.048 0.000 0.952 89 E HN 0.745 nan 8.360 nan 0.000 0.492 90 A N 1.064 123.933 122.820 0.083 0.000 1.970 90 A HA 0.107 4.423 4.320 -0.006 0.000 0.216 90 A C 1.446 179.057 177.584 0.045 0.000 1.170 90 A CA 0.902 52.972 52.037 0.056 0.000 0.645 90 A CB -0.101 18.925 19.000 0.043 0.000 0.816 90 A HN 0.255 nan 8.150 nan 0.000 0.447 91 G N -0.864 107.976 108.800 0.068 0.000 2.462 91 G HA2 0.426 4.382 3.960 -0.006 0.000 0.319 91 G HA3 0.426 4.382 3.960 -0.006 0.000 0.319 91 G C -0.174 174.660 174.900 -0.111 0.000 1.171 91 G CA 0.263 45.327 45.100 -0.059 0.000 0.920 91 G HN 0.242 nan 8.290 nan 0.000 0.499 92 S N -0.004 115.567 115.700 -0.216 0.000 2.523 92 S HA 0.405 4.871 4.470 -0.006 0.000 0.275 92 S C -0.332 174.008 174.600 -0.433 0.000 1.281 92 S CA -0.606 57.485 58.200 -0.182 0.000 1.050 92 S CB -0.024 63.108 63.200 -0.113 0.000 0.937 92 S HN 0.546 nan 8.310 nan 0.000 0.492 93 H N 2.115 121.178 119.070 -0.011 0.000 2.797 93 H HA 0.461 5.015 4.556 -0.004 0.000 0.372 93 H C -0.624 174.689 175.328 -0.025 0.000 1.168 93 H CA -0.624 55.383 56.048 -0.068 0.000 1.163 93 H CB 1.975 31.742 29.762 0.009 0.000 1.778 93 H HN 0.512 nan 8.280 nan 0.000 0.551 94 T N 2.361 116.930 114.554 0.024 0.000 2.824 94 T HA 0.335 4.681 4.350 -0.006 0.000 0.282 94 T C -0.671 174.121 174.700 0.153 0.000 0.993 94 T CA -0.649 61.490 62.100 0.065 0.000 0.967 94 T CB 1.448 70.318 68.868 0.003 0.000 0.960 94 T HN 0.183 nan 8.240 nan 0.000 0.441 95 L N 3.491 124.845 121.223 0.217 0.000 2.349 95 L HA 0.560 4.896 4.340 -0.006 0.000 0.278 95 L C -0.872 176.143 176.870 0.243 0.000 0.996 95 L CA -0.197 54.804 54.840 0.268 0.000 0.825 95 L CB 1.634 43.846 42.059 0.254 0.000 1.243 95 L HN 0.628 nan 8.230 nan 0.000 0.412 96 Q N 4.120 124.064 119.800 0.240 0.000 2.342 96 Q HA 0.514 4.850 4.340 -0.006 0.000 0.267 96 Q C -1.130 174.972 176.000 0.170 0.000 1.038 96 Q CA -0.585 55.348 55.803 0.217 0.000 0.832 96 Q CB 2.562 31.410 28.738 0.182 0.000 1.323 96 Q HN 0.693 nan 8.270 nan 0.000 0.448 97 N N 2.366 121.151 118.700 0.141 0.000 2.310 97 N HA 0.428 5.164 4.740 -0.006 0.000 0.292 97 N C -1.684 173.946 175.510 0.201 0.000 1.049 97 N CA -0.349 52.649 53.050 -0.086 0.000 0.849 97 N CB 1.425 39.720 38.487 -0.320 0.000 1.532 97 N HN 0.437 nan 8.380 nan 0.000 0.479 98 M N 4.298 123.955 119.600 0.095 0.000 2.395 98 M HA 0.378 4.854 4.480 -0.006 0.000 0.307 98 M C -1.943 174.417 176.300 0.100 0.000 1.091 98 M CA -0.461 54.882 55.300 0.072 0.000 0.919 98 M CB 1.263 33.919 32.600 0.092 0.000 1.662 98 M HN 0.674 nan 8.290 nan 0.000 0.440 99 Y N 1.756 122.079 120.300 0.039 0.000 2.597 99 Y HA 0.919 5.465 4.550 -0.006 0.000 0.340 99 Y C -0.548 175.489 175.900 0.227 0.000 1.097 99 Y CA -0.288 57.914 58.100 0.170 0.000 1.037 99 Y CB 1.254 39.842 38.460 0.212 0.000 1.305 99 Y HN 0.964 nan 8.280 nan 0.000 0.463 100 G N -0.445 108.673 108.800 0.530 0.000 2.333 100 G HA2 0.456 4.413 3.960 -0.006 0.000 0.288 100 G HA3 0.456 4.413 3.960 -0.006 0.000 0.288 100 G C -1.606 173.562 174.900 0.448 0.000 1.286 100 G CA -0.405 44.937 45.100 0.405 0.000 0.865 100 G HN 1.692 nan 8.290 nan 0.000 0.506 101 c N -1.103 117.694 118.600 0.329 0.000 3.173 101 c HA 0.881 5.447 4.570 -0.006 0.000 0.310 101 c C -1.463 172.781 174.090 0.257 0.000 1.306 101 c CA -1.207 55.301 56.329 0.299 0.000 1.426 101 c CB 1.643 44.258 42.510 0.175 0.000 1.800 101 c HN 0.740 nan 8.230 nan 0.000 0.470 102 D N 1.079 121.628 120.400 0.247 0.000 2.248 102 D HA 0.677 5.314 4.640 -0.006 0.000 0.246 102 D C -0.195 176.172 176.300 0.112 0.000 1.027 102 D CA -0.064 54.047 54.000 0.185 0.000 0.853 102 D CB 2.101 43.028 40.800 0.211 0.000 1.243 102 D HN 0.959 nan 8.370 nan 0.000 0.462 103 V N -1.273 118.700 119.914 0.099 0.000 2.914 103 V HA 0.953 5.069 4.120 -0.006 0.000 0.314 103 V C 0.542 176.671 176.094 0.058 0.000 1.084 103 V CA -0.888 61.454 62.300 0.070 0.000 0.963 103 V CB 1.573 33.435 31.823 0.066 0.000 1.025 103 V HN 0.481 nan 8.190 nan 0.000 0.432 104 G N 1.607 110.427 108.800 0.034 0.000 2.588 104 G HA2 0.529 4.485 3.960 -0.006 0.000 0.281 104 G HA3 0.529 4.485 3.960 -0.006 0.000 0.281 104 G C -1.693 173.226 174.900 0.032 0.000 1.236 104 G CA -1.144 43.966 45.100 0.017 0.000 0.969 104 G HN 0.651 nan 8.290 nan 0.000 0.504 105 P HA -0.081 nan 4.420 nan 0.000 0.218 105 P C 1.012 178.332 177.300 0.033 0.000 1.146 105 P CA 1.531 64.647 63.100 0.027 0.000 0.813 105 P CB 0.172 31.872 31.700 0.001 0.000 0.778 106 D N -2.516 117.894 120.400 0.016 0.000 2.339 106 D HA 0.122 4.758 4.640 -0.006 0.000 0.217 106 D C 1.389 177.689 176.300 0.001 0.000 1.050 106 D CA 0.448 54.451 54.000 0.005 0.000 0.856 106 D CB -0.772 40.026 40.800 -0.003 0.000 0.922 106 D HN 0.212 nan 8.370 nan 0.000 0.518 107 G N 1.314 110.122 108.800 0.013 0.000 2.176 107 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.253 107 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.253 107 G C 0.348 175.246 174.900 -0.004 0.000 0.979 107 G CA 0.087 45.188 45.100 0.002 0.000 0.641 107 G HN 0.747 nan 8.290 nan 0.000 0.530 108 R N -0.026 120.473 120.500 -0.002 0.000 2.594 108 R HA 0.598 4.934 4.340 -0.006 0.000 0.272 108 R C 0.515 176.816 176.300 0.002 0.000 1.074 108 R CA -0.709 55.387 56.100 -0.006 0.000 1.105 108 R CB 0.813 31.108 30.300 -0.008 0.000 1.008 108 R HN 0.499 nan 8.270 nan 0.000 0.472 109 L N 3.687 124.907 121.223 -0.004 0.000 2.513 109 L HA 0.017 4.354 4.340 -0.006 0.000 0.272 109 L C 0.350 177.220 176.870 -0.001 0.000 1.187 109 L CA 0.521 55.362 54.840 0.001 0.000 0.895 109 L CB 0.455 42.508 42.059 -0.010 0.000 1.147 109 L HN 0.844 nan 8.230 nan 0.000 0.483 110 L N 4.081 125.312 121.223 0.012 0.000 2.221 110 L HA 0.295 4.631 4.340 -0.006 0.000 0.202 110 L C 0.842 177.697 176.870 -0.024 0.000 1.074 110 L CA 0.168 55.010 54.840 0.004 0.000 0.795 110 L CB -0.075 41.999 42.059 0.025 0.000 0.960 110 L HN 0.599 nan 8.230 nan 0.000 0.458 111 R N -0.555 119.925 120.500 -0.032 0.000 2.644 111 R HA 0.413 4.749 4.340 -0.006 0.000 0.257 111 R C -1.337 174.867 176.300 -0.161 0.000 1.082 111 R CA -0.126 55.882 56.100 -0.152 0.000 0.927 111 R CB 1.830 31.992 30.300 -0.230 0.000 1.258 111 R HN 0.061 nan 8.270 nan 0.000 0.459 112 G N 1.847 110.509 108.800 -0.231 0.000 2.454 112 G HA2 0.704 4.660 3.960 -0.006 0.000 0.329 112 G HA3 0.704 4.660 3.960 -0.006 0.000 0.329 112 G C -1.558 173.188 174.900 -0.258 0.000 1.177 112 G CA -0.221 44.824 45.100 -0.091 0.000 0.951 112 G HN 0.362 nan 8.290 nan 0.000 0.485 113 Y N -0.385 120.030 120.300 0.191 0.000 2.524 113 Y HA 0.570 5.117 4.550 -0.006 0.000 0.347 113 Y C -0.279 175.833 175.900 0.353 0.000 1.005 113 Y CA -0.967 57.266 58.100 0.221 0.000 1.025 113 Y CB 2.861 41.430 38.460 0.180 0.000 1.275 113 Y HN 0.610 nan 8.280 nan 0.000 0.460 114 H N 3.355 122.662 119.070 0.396 0.000 3.278 114 H HA 0.238 4.791 4.556 -0.006 0.000 0.326 114 H C -1.868 173.732 175.328 0.454 0.000 1.113 114 H CA -0.506 55.786 56.048 0.407 0.000 1.553 114 H CB 1.358 31.312 29.762 0.320 0.000 1.997 114 H HN 0.949 nan 8.280 nan 0.000 0.456 115 Q N 3.725 123.709 119.800 0.307 0.000 2.416 115 Q HA 0.440 4.776 4.340 -0.006 0.000 0.281 115 Q C -1.539 174.606 176.000 0.241 0.000 1.067 115 Q CA -1.146 54.905 55.803 0.413 0.000 0.809 115 Q CB 2.800 31.758 28.738 0.367 0.000 1.418 115 Q HN 0.523 nan 8.270 nan 0.000 0.411 116 H N -0.400 118.902 119.070 0.386 0.000 2.747 116 H HA 0.856 5.408 4.556 -0.007 0.000 0.371 116 H C -1.279 174.266 175.328 0.361 0.000 1.161 116 H CA -0.270 55.995 56.048 0.363 0.000 1.167 116 H CB 2.362 32.380 29.762 0.427 0.000 1.732 116 H HN 0.855 nan 8.280 nan 0.000 0.544 117 A N 1.822 124.892 122.820 0.418 0.000 2.449 117 A HA 0.522 4.838 4.320 -0.006 0.000 0.302 117 A C -2.042 175.744 177.584 0.336 0.000 1.048 117 A CA -0.613 51.638 52.037 0.356 0.000 0.708 117 A CB 1.070 20.215 19.000 0.242 0.000 1.274 117 A HN 0.579 nan 8.150 nan 0.000 0.410 118 Y N 1.484 121.874 120.300 0.149 0.000 2.341 118 Y HA 0.447 4.995 4.550 -0.002 0.000 0.338 118 Y C -0.169 175.751 175.900 0.034 0.000 0.965 118 Y CA -0.889 57.234 58.100 0.039 0.000 1.108 118 Y CB 1.140 39.565 38.460 -0.058 0.000 1.180 118 Y HN 0.885 nan 8.280 nan 0.000 0.458 119 D N 4.493 124.648 120.400 -0.409 0.000 2.708 119 D HA -0.187 4.449 4.640 -0.006 0.000 0.236 119 D C 1.174 177.393 176.300 -0.135 0.000 1.146 119 D CA 1.916 55.705 54.000 -0.353 0.000 0.662 119 D CB -1.169 39.308 40.800 -0.539 0.000 1.059 119 D HN 1.254 nan 8.370 nan 0.000 0.428 120 G N -0.830 107.947 108.800 -0.037 0.000 2.184 120 G HA2 -0.363 3.593 3.960 -0.006 0.000 0.264 120 G HA3 -0.363 3.593 3.960 -0.006 0.000 0.264 120 G C 0.279 175.206 174.900 0.045 0.000 0.975 120 G CA 0.831 45.937 45.100 0.009 0.000 0.642 120 G HN 0.498 nan 8.290 nan 0.000 0.536 121 K N 0.537 120.980 120.400 0.071 0.000 2.259 121 K HA 0.424 4.740 4.320 -0.006 0.000 0.249 121 K C -0.786 175.933 176.600 0.198 0.000 0.942 121 K CA -1.114 55.241 56.287 0.113 0.000 0.816 121 K CB 1.218 33.773 32.500 0.092 0.000 1.155 121 K HN 0.039 nan 8.250 nan 0.000 0.428 122 D N 1.422 121.937 120.400 0.191 0.000 2.583 122 D HA -0.124 4.512 4.640 -0.006 0.000 0.232 122 D C -0.006 176.483 176.300 0.314 0.000 1.128 122 D CA 0.849 54.991 54.000 0.237 0.000 0.859 122 D CB 0.278 41.187 40.800 0.180 0.000 1.169 122 D HN 0.457 nan 8.370 nan 0.000 0.481 123 Y N 2.656 123.093 120.300 0.229 0.000 2.891 123 Y HA 0.426 4.972 4.550 -0.007 0.000 0.228 123 Y C 0.030 176.035 175.900 0.175 0.000 1.000 123 Y CA -0.031 58.203 58.100 0.222 0.000 1.491 123 Y CB 0.525 39.139 38.460 0.258 0.000 1.394 123 Y HN 0.423 nan 8.280 nan 0.000 0.477 124 I N 0.875 121.593 120.570 0.246 0.000 2.802 124 I HA 0.678 4.844 4.170 -0.006 0.000 0.298 124 I C -1.782 174.622 176.117 0.478 0.000 1.176 124 I CA -1.064 60.343 61.300 0.178 0.000 1.025 124 I CB 2.076 40.023 38.000 -0.089 0.000 1.243 124 I HN 0.239 nan 8.210 nan 0.000 0.424 125 A N 6.313 129.440 122.820 0.510 0.000 2.422 125 A HA 0.633 4.949 4.320 -0.006 0.000 0.302 125 A C -1.583 176.355 177.584 0.590 0.000 1.041 125 A CA -0.533 51.835 52.037 0.552 0.000 0.708 125 A CB 1.599 20.816 19.000 0.362 0.000 1.257 125 A HN 0.629 nan 8.150 nan 0.000 0.414 126 L N 2.344 123.853 121.223 0.478 0.000 2.410 126 L HA 0.237 4.573 4.340 -0.006 0.000 0.273 126 L C 0.144 176.997 176.870 -0.027 0.000 1.144 126 L CA 0.092 54.886 54.840 -0.077 0.000 0.863 126 L CB -0.086 41.859 42.059 -0.190 0.000 1.140 126 L HN 0.714 nan 8.230 nan 0.000 0.463 127 N N 3.162 121.784 118.700 -0.130 0.000 2.354 127 N HA -0.022 4.715 4.740 -0.006 0.000 0.246 127 N C 0.773 176.219 175.510 -0.105 0.000 1.285 127 N CA -0.096 52.913 53.050 -0.068 0.000 0.925 127 N CB 0.403 38.851 38.487 -0.065 0.000 1.174 127 N HN 0.709 nan 8.380 nan 0.000 0.478 128 E N 0.190 120.338 120.200 -0.086 0.000 2.209 128 E HA -0.226 4.120 4.350 -0.006 0.000 0.196 128 E C 0.291 176.822 176.600 -0.115 0.000 0.993 128 E CA 1.221 57.550 56.400 -0.118 0.000 0.819 128 E CB 0.044 29.686 29.700 -0.096 0.000 0.745 128 E HN 0.565 nan 8.360 nan 0.000 0.477 129 D N 0.280 120.618 120.400 -0.104 0.000 2.351 129 D HA -0.200 4.436 4.640 -0.006 0.000 0.216 129 D C 1.052 177.277 176.300 -0.125 0.000 0.968 129 D CA 0.543 54.483 54.000 -0.100 0.000 0.899 129 D CB -0.485 40.263 40.800 -0.087 0.000 0.907 129 D HN 0.379 nan 8.370 nan 0.000 0.514 130 L N -0.885 120.240 121.223 -0.164 0.000 3.839 130 L HA -0.267 4.069 4.340 -0.006 0.000 0.416 130 L C 0.491 177.224 176.870 -0.229 0.000 1.195 130 L CA 0.609 55.333 54.840 -0.194 0.000 0.946 130 L CB -2.390 39.595 42.059 -0.123 0.000 1.891 130 L HN 0.114 nan 8.230 nan 0.000 0.963 131 S N -2.644 112.900 115.700 -0.260 0.000 2.692 131 S HA 0.146 4.612 4.470 -0.006 0.000 0.269 131 S C 0.504 174.934 174.600 -0.283 0.000 1.080 131 S CA 0.348 58.417 58.200 -0.218 0.000 1.058 131 S CB 1.063 64.192 63.200 -0.118 0.000 0.982 131 S HN 0.622 nan 8.310 nan 0.000 0.534 132 S N -0.036 115.462 115.700 -0.336 0.000 2.677 132 S HA 0.808 5.274 4.470 -0.006 0.000 0.304 132 S C -1.712 172.635 174.600 -0.421 0.000 1.108 132 S CA -0.823 57.211 58.200 -0.277 0.000 0.944 132 S CB 1.191 64.347 63.200 -0.074 0.000 1.127 132 S HN 0.380 nan 8.310 nan 0.000 0.511 133 W N 0.010 121.352 121.300 0.070 0.000 2.689 133 W HA 0.580 5.236 4.660 -0.007 0.000 0.340 133 W C -0.580 175.973 176.519 0.057 0.000 1.060 133 W CA -0.614 56.785 57.345 0.091 0.000 1.218 133 W CB 2.144 31.666 29.460 0.104 0.000 1.410 133 W HN 0.561 nan 8.180 nan 0.000 0.528 134 T N 2.546 117.300 114.554 0.333 0.000 2.788 134 T HA 0.608 4.954 4.350 -0.006 0.000 0.296 134 T C -0.307 174.488 174.700 0.159 0.000 1.009 134 T CA -0.440 61.778 62.100 0.197 0.000 0.949 134 T CB 0.598 69.558 68.868 0.153 0.000 0.946 134 T HN 0.477 nan 8.240 nan 0.000 0.453 135 A N 2.212 125.065 122.820 0.056 0.000 2.290 135 A HA 0.751 5.068 4.320 -0.006 0.000 0.310 135 A C 1.325 178.871 177.584 -0.064 0.000 1.202 135 A CA -0.620 51.367 52.037 -0.084 0.000 0.837 135 A CB 0.545 19.439 19.000 -0.177 0.000 1.139 135 A HN 0.930 nan 8.150 nan 0.000 0.509 136 A N 2.123 124.894 122.820 -0.081 0.000 2.066 136 A HA 0.322 4.638 4.320 -0.006 0.000 0.218 136 A C 0.615 178.202 177.584 0.004 0.000 1.157 136 A CA 1.695 53.733 52.037 0.003 0.000 0.670 136 A CB -0.384 18.656 19.000 0.067 0.000 0.804 136 A HN 0.977 nan 8.150 nan 0.000 0.453 137 D N -5.073 115.296 120.400 -0.051 0.000 2.779 137 D HA 0.205 4.841 4.640 -0.006 0.000 0.331 137 D C 0.572 176.806 176.300 -0.110 0.000 1.331 137 D CA 0.263 54.251 54.000 -0.021 0.000 0.866 137 D CB -0.210 40.648 40.800 0.097 0.000 1.409 137 D HN -0.035 nan 8.370 nan 0.000 0.486 138 T N -3.102 111.392 114.554 -0.101 0.000 2.962 138 T HA 0.058 4.404 4.350 -0.006 0.000 0.270 138 T C 1.821 176.346 174.700 -0.292 0.000 1.088 138 T CA 1.332 63.330 62.100 -0.170 0.000 1.127 138 T CB -0.570 68.219 68.868 -0.132 0.000 0.883 138 T HN 0.583 nan 8.240 nan 0.000 0.493 139 A N 2.128 124.750 122.820 -0.329 0.000 1.855 139 A HA 0.377 4.694 4.320 -0.006 0.000 0.215 139 A C 2.873 180.178 177.584 -0.464 0.000 1.191 139 A CA 1.728 53.463 52.037 -0.503 0.000 0.613 139 A CB -1.506 17.065 19.000 -0.714 0.000 0.829 139 A HN 0.732 nan 8.150 nan 0.000 0.442 140 A N -0.756 121.759 122.820 -0.508 0.000 1.978 140 A HA -0.247 4.069 4.320 -0.006 0.000 0.220 140 A C 2.072 179.314 177.584 -0.571 0.000 1.170 140 A CA 1.785 53.291 52.037 -0.885 0.000 0.636 140 A CB -0.619 17.759 19.000 -1.037 0.000 0.810 140 A HN 0.683 nan 8.150 nan 0.000 0.448 141 Q N -0.708 118.847 119.800 -0.408 0.000 2.170 141 Q HA -0.143 4.193 4.340 -0.006 0.000 0.203 141 Q C 1.884 177.666 176.000 -0.363 0.000 0.976 141 Q CA 1.215 56.825 55.803 -0.321 0.000 0.858 141 Q CB -0.255 28.345 28.738 -0.230 0.000 0.907 141 Q HN 0.638 nan 8.270 nan 0.000 0.433 142 I N 0.285 120.579 120.570 -0.461 0.000 2.226 142 I HA -0.218 3.949 4.170 -0.006 0.000 0.245 142 I C 2.127 177.979 176.117 -0.440 0.000 1.100 142 I CA 1.472 62.479 61.300 -0.489 0.000 1.374 142 I CB -1.509 36.016 38.000 -0.791 0.000 1.057 142 I HN 0.191 nan 8.210 nan 0.000 0.413 143 T N 0.534 114.790 114.554 -0.497 0.000 2.684 143 T HA -0.266 4.080 4.350 -0.006 0.000 0.267 143 T C 1.876 176.052 174.700 -0.874 0.000 1.036 143 T CA 1.713 63.389 62.100 -0.706 0.000 1.148 143 T CB -0.278 68.108 68.868 -0.803 0.000 0.863 143 T HN 0.387 nan 8.240 nan 0.000 0.436 144 Q N 0.779 120.162 119.800 -0.694 0.000 2.077 144 Q HA -0.194 4.142 4.340 -0.006 0.000 0.206 144 Q C 2.448 178.260 176.000 -0.313 0.000 0.989 144 Q CA 1.549 57.018 55.803 -0.557 0.000 0.853 144 Q CB -0.057 28.483 28.738 -0.331 0.000 0.907 144 Q HN 0.465 nan 8.270 nan 0.000 0.418 145 R N 0.073 120.428 120.500 -0.243 0.000 2.083 145 R HA -0.121 4.215 4.340 -0.006 0.000 0.237 145 R C 2.464 178.715 176.300 -0.083 0.000 1.137 145 R CA 1.740 57.762 56.100 -0.131 0.000 0.951 145 R CB -0.151 30.068 30.300 -0.135 0.000 0.851 145 R HN 0.213 nan 8.270 nan 0.000 0.434 146 K N -0.524 119.803 120.400 -0.123 0.000 2.057 146 K HA -0.168 4.148 4.320 -0.006 0.000 0.207 146 K C 1.858 178.547 176.600 0.149 0.000 1.049 146 K CA 1.278 57.560 56.287 -0.009 0.000 0.931 146 K CB -0.093 32.391 32.500 -0.027 0.000 0.714 146 K HN 0.241 nan 8.250 nan 0.000 0.440 147 W N 1.763 122.943 121.300 -0.199 0.000 2.436 147 W HA -0.024 4.632 4.660 -0.006 0.000 0.284 147 W C 1.807 178.305 176.519 -0.035 0.000 1.225 147 W CA 0.395 57.620 57.345 -0.201 0.000 1.271 147 W CB -0.598 28.537 29.460 -0.540 0.000 1.114 147 W HN 0.207 nan 8.180 nan 0.000 0.559 148 E N -0.012 120.301 120.200 0.189 0.000 2.072 148 E HA -0.126 4.220 4.350 -0.006 0.000 0.191 148 E C 2.352 179.029 176.600 0.128 0.000 0.985 148 E CA 1.404 57.925 56.400 0.201 0.000 0.801 148 E CB -0.410 29.383 29.700 0.155 0.000 0.750 148 E HN 0.095 nan 8.360 nan 0.000 0.452 149 A N 1.305 124.177 122.820 0.086 0.000 1.940 149 A HA -0.116 4.200 4.320 -0.006 0.000 0.219 149 A C 2.250 179.871 177.584 0.061 0.000 1.176 149 A CA 1.755 53.827 52.037 0.059 0.000 0.631 149 A CB -0.437 18.585 19.000 0.037 0.000 0.814 149 A HN 0.277 nan 8.150 nan 0.000 0.446 150 A N -1.882 120.985 122.820 0.079 0.000 2.275 150 A HA 0.335 4.651 4.320 -0.006 0.000 0.212 150 A C 1.008 178.618 177.584 0.043 0.000 1.201 150 A CA 0.278 52.346 52.037 0.051 0.000 0.843 150 A CB -0.267 18.758 19.000 0.042 0.000 0.873 150 A HN 0.449 nan 8.150 nan 0.000 0.492 151 R N -1.302 119.247 120.500 0.082 0.000 3.333 151 R HA -0.159 4.177 4.340 -0.006 0.000 0.256 151 R C 0.673 177.011 176.300 0.062 0.000 1.010 151 R CA 0.477 56.627 56.100 0.083 0.000 0.680 151 R CB -2.387 27.940 30.300 0.045 0.000 1.102 151 R HN 0.344 nan 8.270 nan 0.000 0.440 152 V N -0.213 119.754 119.914 0.089 0.000 2.343 152 V HA -0.304 3.813 4.120 -0.006 0.000 0.247 152 V C 2.637 178.765 176.094 0.057 0.000 1.051 152 V CA 2.360 64.653 62.300 -0.013 0.000 1.036 152 V CB -0.448 31.235 31.823 -0.233 0.000 0.654 152 V HN 0.703 nan 8.190 nan 0.000 0.451 153 A N -0.299 122.656 122.820 0.224 0.000 1.940 153 A HA -0.284 4.033 4.320 -0.006 0.000 0.219 153 A C 2.157 179.697 177.584 -0.073 0.000 1.176 153 A CA 2.087 54.108 52.037 -0.026 0.000 0.631 153 A CB -0.485 18.401 19.000 -0.191 0.000 0.814 153 A HN 0.653 nan 8.150 nan 0.000 0.446 154 E N -0.510 119.677 120.200 -0.022 0.000 2.077 154 E HA -0.236 4.110 4.350 -0.006 0.000 0.193 154 E C 2.294 178.876 176.600 -0.030 0.000 0.989 154 E CA 1.386 57.770 56.400 -0.027 0.000 0.800 154 E CB -0.215 29.480 29.700 -0.008 0.000 0.746 154 E HN 0.764 nan 8.360 nan 0.000 0.452 155 Q N 0.467 120.243 119.800 -0.040 0.000 2.084 155 Q HA -0.146 4.190 4.340 -0.006 0.000 0.202 155 Q C 2.358 178.334 176.000 -0.040 0.000 0.978 155 Q CA 1.107 56.881 55.803 -0.048 0.000 0.844 155 Q CB -0.099 28.586 28.738 -0.089 0.000 0.898 155 Q HN 0.306 nan 8.270 nan 0.000 0.426 156 L N 0.098 121.270 121.223 -0.085 0.000 2.056 156 L HA -0.169 4.167 4.340 -0.006 0.000 0.207 156 L C 2.667 179.548 176.870 0.018 0.000 1.078 156 L CA 1.091 55.890 54.840 -0.068 0.000 0.749 156 L CB -0.463 41.476 42.059 -0.200 0.000 0.901 156 L HN 0.207 nan 8.230 nan 0.000 0.433 157 R N 0.491 120.971 120.500 -0.032 0.000 2.091 157 R HA -0.215 4.121 4.340 -0.006 0.000 0.238 157 R C 2.336 178.640 176.300 0.007 0.000 1.136 157 R CA 1.635 57.721 56.100 -0.024 0.000 0.959 157 R CB -0.254 30.016 30.300 -0.051 0.000 0.856 157 R HN 0.352 nan 8.270 nan 0.000 0.437 158 A N 0.064 122.896 122.820 0.019 0.000 1.883 158 A HA -0.238 4.079 4.320 -0.006 0.000 0.217 158 A C 2.033 179.656 177.584 0.066 0.000 1.186 158 A CA 1.503 53.560 52.037 0.033 0.000 0.624 158 A CB -0.928 18.092 19.000 0.034 0.000 0.822 158 A HN 0.646 nan 8.150 nan 0.000 0.444 159 Y N 0.476 120.773 120.300 -0.005 0.000 2.163 159 Y HA -0.127 4.419 4.550 -0.007 0.000 0.288 159 Y C 1.935 177.882 175.900 0.079 0.000 1.136 159 Y CA 1.902 60.019 58.100 0.028 0.000 1.147 159 Y CB -0.349 38.103 38.460 -0.012 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N 0.051 121.257 121.223 -0.028 0.000 2.093 160 L HA -0.170 4.166 4.340 -0.006 0.000 0.208 160 L C 2.281 179.100 176.870 -0.085 0.000 1.085 160 L CA 1.682 56.485 54.840 -0.060 0.000 0.755 160 L CB -0.508 41.615 42.059 0.107 0.000 0.904 160 L HN 0.262 nan 8.230 nan 0.000 0.435 161 E N -0.323 119.845 120.200 -0.054 0.000 2.285 161 E HA -0.053 4.293 4.350 -0.006 0.000 0.194 161 E C 1.746 178.313 176.600 -0.054 0.000 0.997 161 E CA 0.669 57.042 56.400 -0.044 0.000 0.845 161 E CB 0.119 29.801 29.700 -0.030 0.000 0.782 161 E HN 0.558 nan 8.360 nan 0.000 0.491 162 G N 0.965 109.721 108.800 -0.074 0.000 2.529 162 G HA2 -0.075 3.881 3.960 -0.006 0.000 0.220 162 G HA3 -0.075 3.881 3.960 -0.006 0.000 0.220 162 G C 1.104 175.973 174.900 -0.053 0.000 1.976 162 G CA -0.193 44.880 45.100 -0.046 0.000 0.789 162 G HN 0.000 nan 8.290 nan 0.000 0.695 163 E N -0.484 119.689 120.200 -0.044 0.000 2.097 163 E HA -0.193 4.153 4.350 -0.006 0.000 0.196 163 E C 2.476 179.099 176.600 0.038 0.000 1.000 163 E CA 1.164 57.633 56.400 0.115 0.000 0.804 163 E CB -0.281 29.544 29.700 0.210 0.000 0.740 163 E HN 0.328 nan 8.360 nan 0.000 0.454 164 c N 0.374 118.737 118.600 -0.396 0.000 2.413 164 c HA -0.145 4.421 4.570 -0.006 0.000 0.277 164 c C 2.750 176.847 174.090 0.011 0.000 1.228 164 c CA 0.890 57.109 56.329 -0.182 0.000 1.731 164 c CB -0.821 41.538 42.510 -0.252 0.000 2.042 164 c HN 0.213 nan 8.230 nan 0.000 0.468 165 V N 1.060 120.953 119.914 -0.035 0.000 2.295 165 V HA -0.138 3.978 4.120 -0.006 0.000 0.246 165 V C 2.653 178.718 176.094 -0.049 0.000 1.049 165 V CA 2.163 64.450 62.300 -0.021 0.000 1.024 165 V CB -0.705 31.099 31.823 -0.032 0.000 0.648 165 V HN 0.525 nan 8.190 nan 0.000 0.447 166 E N -0.887 119.276 120.200 -0.062 0.000 2.051 166 E HA -0.223 4.123 4.350 -0.006 0.000 0.192 166 E C 1.980 178.403 176.600 -0.296 0.000 0.991 166 E CA 1.514 57.812 56.400 -0.169 0.000 0.799 166 E CB -0.382 29.210 29.700 -0.180 0.000 0.748 166 E HN 0.779 nan 8.360 nan 0.000 0.449 167 W N 0.841 122.008 121.300 -0.221 0.000 2.388 167 W HA -0.075 4.582 4.660 -0.006 0.000 0.294 167 W C 2.217 178.295 176.519 -0.734 0.000 1.212 167 W CA 0.258 57.328 57.345 -0.458 0.000 1.271 167 W CB -0.597 28.702 29.460 -0.269 0.000 1.126 167 W HN 0.101 nan 8.180 nan 0.000 0.535 168 L N 1.204 122.341 121.223 -0.143 0.000 2.012 168 L HA -0.165 4.171 4.340 -0.006 0.000 0.210 168 L C 2.302 179.057 176.870 -0.191 0.000 1.073 168 L CA 1.917 56.697 54.840 -0.100 0.000 0.748 168 L CB -0.899 41.174 42.059 0.023 0.000 0.891 168 L HN -0.056 nan 8.230 nan 0.000 0.431 169 R N -0.826 119.560 120.500 -0.190 0.000 2.081 169 R HA -0.191 4.145 4.340 -0.006 0.000 0.235 169 R C 2.426 178.581 176.300 -0.241 0.000 1.131 169 R CA 1.634 57.617 56.100 -0.194 0.000 0.960 169 R CB -0.483 29.722 30.300 -0.157 0.000 0.856 169 R HN 0.415 nan 8.270 nan 0.000 0.436 170 R N 0.278 120.582 120.500 -0.326 0.000 2.080 170 R HA -0.198 4.138 4.340 -0.006 0.000 0.236 170 R C 1.849 178.047 176.300 -0.170 0.000 1.137 170 R CA 1.755 57.670 56.100 -0.308 0.000 0.943 170 R CB -0.323 29.695 30.300 -0.470 0.000 0.846 170 R HN 0.181 nan 8.270 nan 0.000 0.431 171 Y N 0.969 121.179 120.300 -0.150 0.000 2.181 171 Y HA -0.162 4.384 4.550 -0.006 0.000 0.288 171 Y C 2.212 177.750 175.900 -0.603 0.000 1.146 171 Y CA 0.853 58.750 58.100 -0.338 0.000 1.164 171 Y CB -0.749 37.471 38.460 -0.401 0.000 0.982 171 Y HN 0.072 nan 8.280 nan 0.000 0.515 172 L N -0.370 120.651 121.223 -0.336 0.000 2.083 172 L HA -0.212 4.124 4.340 -0.006 0.000 0.209 172 L C 2.513 179.191 176.870 -0.320 0.000 1.083 172 L CA 1.759 56.348 54.840 -0.419 0.000 0.752 172 L CB -0.402 41.409 42.059 -0.413 0.000 0.899 172 L HN 0.140 nan 8.230 nan 0.000 0.433 173 E N 0.572 120.637 120.200 -0.225 0.000 2.047 173 E HA -0.183 4.163 4.350 -0.006 0.000 0.191 173 E C 1.913 178.437 176.600 -0.127 0.000 0.987 173 E CA 1.403 57.711 56.400 -0.154 0.000 0.799 173 E CB -0.070 29.556 29.700 -0.122 0.000 0.752 173 E HN 0.295 nan 8.360 nan 0.000 0.449 174 N N -0.171 118.468 118.700 -0.102 0.000 2.223 174 N HA -0.057 4.679 4.740 -0.006 0.000 0.185 174 N C 1.215 176.702 175.510 -0.039 0.000 1.016 174 N CA 1.416 54.461 53.050 -0.007 0.000 0.863 174 N CB -0.385 38.178 38.487 0.127 0.000 0.983 174 N HN 0.274 nan 8.380 nan 0.000 0.429 175 G N 0.838 109.434 108.800 -0.339 0.000 3.609 175 G HA2 0.009 3.965 3.960 -0.006 0.000 0.280 175 G HA3 0.009 3.965 3.960 -0.006 0.000 0.280 175 G C 1.141 175.841 174.900 -0.333 0.000 1.155 175 G CA -0.297 44.481 45.100 -0.536 0.000 0.876 175 G HN 0.372 nan 8.290 nan 0.000 0.535 176 K N 0.348 120.631 120.400 -0.196 0.000 2.209 176 K HA -0.094 4.222 4.320 -0.006 0.000 0.204 176 K C 1.696 178.256 176.600 -0.067 0.000 1.048 176 K CA 1.321 57.528 56.287 -0.134 0.000 0.940 176 K CB -0.060 32.384 32.500 -0.094 0.000 0.729 176 K HN 0.386 nan 8.250 nan 0.000 0.451 177 E N 1.324 121.501 120.200 -0.038 0.000 2.118 177 E HA -0.195 4.152 4.350 -0.006 0.000 0.195 177 E C 1.356 177.955 176.600 -0.001 0.000 0.992 177 E CA 2.084 58.483 56.400 -0.002 0.000 0.804 177 E CB 0.098 29.812 29.700 0.024 0.000 0.741 177 E HN 0.640 nan 8.360 nan 0.000 0.458 178 T N -2.073 112.470 114.554 -0.019 0.000 3.085 178 T HA 0.137 4.483 4.350 -0.006 0.000 0.241 178 T C 2.031 176.703 174.700 -0.048 0.000 0.988 178 T CA -0.096 61.985 62.100 -0.031 0.000 1.117 178 T CB -0.455 68.422 68.868 0.016 0.000 0.978 178 T HN 0.071 nan 8.240 nan 0.000 0.454 179 L N 0.835 122.005 121.223 -0.087 0.000 2.201 179 L HA 0.078 4.414 4.340 -0.006 0.000 0.212 179 L C 2.235 179.157 176.870 0.086 0.000 1.105 179 L CA 1.216 56.033 54.840 -0.038 0.000 0.775 179 L CB -0.522 41.357 42.059 -0.300 0.000 0.913 179 L HN 0.345 nan 8.230 nan 0.000 0.440 180 Q N -0.206 119.610 119.800 0.027 0.000 2.189 180 Q HA 0.161 4.497 4.340 -0.006 0.000 0.221 180 Q C 0.102 176.171 176.000 0.115 0.000 0.848 180 Q CA -0.102 55.760 55.803 0.097 0.000 1.007 180 Q CB 0.658 29.407 28.738 0.019 0.000 1.116 180 Q HN 0.233 nan 8.270 nan 0.000 0.481 181 R N 0.808 121.389 120.500 0.135 0.000 2.393 181 R HA 0.593 4.930 4.340 -0.006 0.000 0.315 181 R C -1.375 175.077 176.300 0.253 0.000 0.952 181 R CA -0.250 55.936 56.100 0.144 0.000 0.842 181 R CB 1.241 31.593 30.300 0.088 0.000 1.163 181 R HN 0.074 nan 8.270 nan 0.000 0.450 182 A N 4.032 127.002 122.820 0.250 0.000 2.290 182 A HA 0.321 4.637 4.320 -0.006 0.000 0.310 182 A C -0.965 176.810 177.584 0.319 0.000 1.202 182 A CA -0.682 51.560 52.037 0.342 0.000 0.837 182 A CB 0.732 19.881 19.000 0.248 0.000 1.139 182 A HN 0.733 nan 8.150 nan 0.000 0.509 183 D N 4.585 125.224 120.400 0.398 0.000 2.329 183 D HA 0.382 5.019 4.640 -0.006 0.000 0.232 183 D C -2.485 173.961 176.300 0.244 0.000 1.088 183 D CA -0.977 53.191 54.000 0.280 0.000 0.835 183 D CB 1.656 42.606 40.800 0.251 0.000 1.078 183 D HN 0.313 nan 8.370 nan 0.000 0.495 184 P HA 0.196 nan 4.420 nan 0.000 0.274 184 P C -2.615 174.691 177.300 0.009 0.000 1.231 184 P CA -1.404 61.728 63.100 0.053 0.000 0.790 184 P CB 0.109 31.865 31.700 0.094 0.000 0.951 185 P HA 0.196 nan 4.420 nan 0.000 0.271 185 P C -0.660 176.698 177.300 0.096 0.000 1.216 185 P CA -0.043 63.093 63.100 0.060 0.000 0.776 185 P CB 0.403 32.027 31.700 -0.126 0.000 0.881 186 K N 1.464 121.960 120.400 0.159 0.000 2.258 186 K HA 0.441 4.757 4.320 -0.006 0.000 0.284 186 K C 0.459 177.183 176.600 0.206 0.000 1.051 186 K CA -0.129 56.245 56.287 0.145 0.000 0.923 186 K CB 0.303 32.878 32.500 0.125 0.000 1.046 186 K HN 0.469 nan 8.250 nan 0.000 0.474 187 T N 0.397 115.062 114.554 0.185 0.000 2.887 187 T HA 0.631 4.978 4.350 -0.006 0.000 0.288 187 T C -0.703 174.184 174.700 0.310 0.000 1.021 187 T CA -0.930 61.305 62.100 0.225 0.000 1.000 187 T CB 1.244 70.172 68.868 0.102 0.000 1.034 187 T HN 0.773 nan 8.240 nan 0.000 0.467 188 H N -0.756 118.427 119.070 0.189 0.000 3.037 188 H HA 0.593 5.145 4.556 -0.006 0.000 0.336 188 H C -2.174 173.332 175.328 0.296 0.000 1.323 188 H CA -0.951 55.212 56.048 0.193 0.000 1.159 188 H CB 0.944 30.794 29.762 0.145 0.000 1.882 188 H HN 0.571 nan 8.280 nan 0.000 0.535 189 V N 2.202 122.272 119.914 0.261 0.000 2.459 189 V HA 0.432 4.548 4.120 -0.006 0.000 0.295 189 V C 0.518 176.830 176.094 0.364 0.000 1.029 189 V CA -0.168 62.311 62.300 0.299 0.000 0.874 189 V CB 1.466 33.539 31.823 0.416 0.000 0.985 189 V HN 1.017 nan 8.190 nan 0.000 0.438 190 T N 0.680 115.390 114.554 0.260 0.000 2.945 190 T HA 0.549 4.895 4.350 -0.006 0.000 0.286 190 T C -0.707 173.899 174.700 -0.157 0.000 1.025 190 T CA -0.623 61.556 62.100 0.132 0.000 1.039 190 T CB 1.796 70.776 68.868 0.185 0.000 1.068 190 T HN 0.755 nan 8.240 nan 0.000 0.497 191 H N 1.213 119.921 119.070 -0.604 0.000 2.609 191 H HA 0.316 4.869 4.556 -0.005 0.000 0.344 191 H C -1.319 173.518 175.328 -0.819 0.000 1.040 191 H CA -0.572 54.939 56.048 -0.895 0.000 1.216 191 H CB 1.163 29.836 29.762 -1.815 0.000 1.529 191 H HN 0.747 nan 8.280 nan 0.000 0.519 192 H N 5.523 124.157 119.070 -0.726 0.000 2.906 192 H HA 0.221 4.774 4.556 -0.005 0.000 0.324 192 H C -2.598 172.384 175.328 -0.577 0.000 0.973 192 H CA -1.762 53.996 56.048 -0.484 0.000 1.321 192 H CB 1.986 31.571 29.762 -0.296 0.000 1.535 192 H HN 0.459 nan 8.280 nan 0.000 0.518 193 P HA 0.064 nan 4.420 nan 0.000 0.264 193 P C 0.814 178.005 177.300 -0.180 0.000 1.193 193 P CA 0.252 63.199 63.100 -0.255 0.000 0.763 193 P CB 1.040 32.680 31.700 -0.101 0.000 0.810 194 I N 0.836 121.282 120.570 -0.206 0.000 2.628 194 I HA -0.040 4.126 4.170 -0.006 0.000 0.255 194 I C 1.237 177.265 176.117 -0.149 0.000 1.119 194 I CA 1.076 62.272 61.300 -0.175 0.000 1.448 194 I CB 0.070 37.947 38.000 -0.204 0.000 1.133 194 I HN 0.442 nan 8.210 nan 0.000 0.438 195 S N -1.512 114.083 115.700 -0.175 0.000 2.843 195 S HA 0.262 4.728 4.470 -0.006 0.000 0.301 195 S C -0.124 174.417 174.600 -0.098 0.000 1.206 195 S CA -0.668 57.451 58.200 -0.136 0.000 0.875 195 S CB 1.081 64.166 63.200 -0.192 0.000 1.248 195 S HN -0.068 nan 8.310 nan 0.000 0.555 196 D N 0.760 121.150 120.400 -0.016 0.000 2.264 196 D HA 0.025 4.661 4.640 -0.006 0.000 0.208 196 D C 1.320 177.669 176.300 0.082 0.000 0.966 196 D CA 1.671 55.700 54.000 0.047 0.000 0.864 196 D CB -0.184 40.670 40.800 0.089 0.000 0.933 196 D HN 0.739 nan 8.370 nan 0.000 0.499 197 H N -1.851 117.211 119.070 -0.013 0.000 3.058 197 H HA 0.414 4.966 4.556 -0.006 0.000 0.266 197 H C -0.180 175.132 175.328 -0.027 0.000 1.135 197 H CA -0.165 55.877 56.048 -0.011 0.000 1.174 197 H CB 0.685 30.444 29.762 -0.006 0.000 1.581 197 H HN -0.018 nan 8.280 nan 0.000 0.553 198 E N 0.701 120.674 120.200 -0.378 0.000 2.340 198 E HA 0.724 5.070 4.350 -0.006 0.000 0.273 198 E C -1.404 175.035 176.600 -0.269 0.000 0.891 198 E CA -1.040 55.172 56.400 -0.313 0.000 0.757 198 E CB 2.911 32.369 29.700 -0.403 0.000 1.231 198 E HN 0.393 nan 8.360 nan 0.000 0.439 199 A N 1.381 124.028 122.820 -0.288 0.000 2.539 199 A HA 0.635 4.952 4.320 -0.006 0.000 0.296 199 A C -0.849 176.461 177.584 -0.457 0.000 1.073 199 A CA -0.652 51.135 52.037 -0.416 0.000 0.700 199 A CB 1.919 20.620 19.000 -0.498 0.000 1.296 199 A HN 0.421 nan 8.150 nan 0.000 0.405 200 T N 2.338 116.599 114.554 -0.488 0.000 2.767 200 T HA 0.515 4.862 4.350 -0.006 0.000 0.288 200 T C -0.307 174.098 174.700 -0.492 0.000 0.963 200 T CA 0.087 61.933 62.100 -0.424 0.000 1.019 200 T CB 0.024 68.717 68.868 -0.292 0.000 0.923 200 T HN 0.406 nan 8.240 nan 0.000 0.468 201 L N 3.996 124.908 121.223 -0.518 0.000 2.272 201 L HA 0.575 4.911 4.340 -0.006 0.000 0.289 201 L C 0.441 177.175 176.870 -0.225 0.000 1.032 201 L CA -0.702 53.881 54.840 -0.428 0.000 0.810 201 L CB 1.230 42.880 42.059 -0.682 0.000 1.205 201 L HN 0.411 nan 8.230 nan 0.000 0.422 202 R N 2.987 123.492 120.500 0.007 0.000 2.439 202 R HA 0.408 4.745 4.340 -0.006 0.000 0.310 202 R C -1.289 175.112 176.300 0.169 0.000 0.955 202 R CA -0.454 55.663 56.100 0.027 0.000 0.853 202 R CB 1.599 31.703 30.300 -0.326 0.000 1.171 202 R HN 0.699 nan 8.270 nan 0.000 0.449 203 c N 6.544 125.311 118.600 0.278 0.000 2.285 203 c HA 0.519 5.085 4.570 -0.006 0.000 0.335 203 c C -0.854 173.203 174.090 -0.055 0.000 1.267 203 c CA -0.607 55.762 56.329 0.067 0.000 1.762 203 c CB -0.618 41.743 42.510 -0.248 0.000 2.365 203 c HN 0.894 nan 8.230 nan 0.000 0.527 204 W N 4.387 125.647 121.300 -0.066 0.000 2.469 204 W HA 0.611 5.268 4.660 -0.006 0.000 0.320 204 W C 0.008 176.574 176.519 0.079 0.000 1.086 204 W CA -0.375 56.978 57.345 0.012 0.000 1.211 204 W CB 1.473 30.805 29.460 -0.213 0.000 1.298 204 W HN 0.904 nan 8.180 nan 0.000 0.525 205 A N 4.595 127.683 122.820 0.447 0.000 2.335 205 A HA 0.887 5.203 4.320 -0.006 0.000 0.304 205 A C -1.452 176.507 177.584 0.626 0.000 1.118 205 A CA -0.591 51.676 52.037 0.383 0.000 0.757 205 A CB 0.673 19.731 19.000 0.097 0.000 1.188 205 A HN 0.681 nan 8.150 nan 0.000 0.460 206 L N 1.248 122.784 121.223 0.522 0.000 2.371 206 L HA 0.725 5.062 4.340 -0.006 0.000 0.262 206 L C 1.101 178.153 176.870 0.303 0.000 1.006 206 L CA -0.239 54.839 54.840 0.396 0.000 0.818 206 L CB 2.211 44.434 42.059 0.274 0.000 1.354 206 L HN 1.295 nan 8.230 nan 0.000 0.415 207 G N 1.585 110.460 108.800 0.126 0.000 2.176 207 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.252 207 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.252 207 G C -0.285 174.693 174.900 0.129 0.000 1.024 207 G CA 0.577 45.722 45.100 0.074 0.000 0.755 207 G HN 0.561 nan 8.290 nan 0.000 0.507 208 F N -1.251 118.768 119.950 0.115 0.000 2.399 208 F HA 0.855 5.378 4.527 -0.007 0.000 0.328 208 F C -0.228 175.779 175.800 0.345 0.000 1.084 208 F CA -2.546 55.492 58.000 0.063 0.000 1.053 208 F CB 1.223 40.052 39.000 -0.284 0.000 1.209 208 F HN 0.167 nan 8.300 nan 0.000 0.502 209 Y N 3.423 123.996 120.300 0.455 0.000 2.442 209 Y HA 0.485 5.031 4.550 -0.006 0.000 0.330 209 Y C -2.897 173.327 175.900 0.540 0.000 1.100 209 Y CA -2.393 56.005 58.100 0.497 0.000 1.034 209 Y CB 2.373 41.029 38.460 0.326 0.000 1.285 209 Y HN 0.526 nan 8.280 nan 0.000 0.440 210 P HA 0.206 nan 4.420 nan 0.000 0.289 210 P C -0.112 177.143 177.300 -0.076 0.000 1.299 210 P CA 0.353 63.021 63.100 -0.720 0.000 0.766 210 P CB 0.988 32.325 31.700 -0.605 0.000 1.226 211 A N -0.856 121.687 122.820 -0.462 0.000 2.015 211 A HA -0.113 4.203 4.320 -0.006 0.000 0.219 211 A C 1.132 178.700 177.584 -0.028 0.000 1.163 211 A CA 1.076 52.778 52.037 -0.558 0.000 0.646 211 A CB -1.172 17.008 19.000 -1.366 0.000 0.806 211 A HN 0.613 nan 8.150 nan 0.000 0.448 212 E N -0.090 120.039 120.200 -0.119 0.000 2.480 212 E HA 0.370 4.716 4.350 -0.006 0.000 0.258 212 E C -0.528 176.045 176.600 -0.044 0.000 0.984 212 E CA 0.490 56.830 56.400 -0.100 0.000 0.930 212 E CB -0.004 29.601 29.700 -0.157 0.000 0.936 212 E HN 0.408 nan 8.360 nan 0.000 0.466 213 I N 2.958 123.490 120.570 -0.064 0.000 2.882 213 I HA 0.294 4.460 4.170 -0.006 0.000 0.298 213 I C -1.416 174.636 176.117 -0.109 0.000 1.462 213 I CA -0.371 60.859 61.300 -0.116 0.000 1.000 213 I CB 2.252 40.035 38.000 -0.361 0.000 1.340 213 I HN 0.495 nan 8.210 nan 0.000 0.462 214 T N 6.795 121.285 114.554 -0.106 0.000 2.809 214 T HA 0.582 4.928 4.350 -0.006 0.000 0.284 214 T C -0.813 173.833 174.700 -0.089 0.000 0.992 214 T CA -0.401 61.649 62.100 -0.082 0.000 0.957 214 T CB 1.133 69.964 68.868 -0.061 0.000 0.942 214 T HN 0.266 nan 8.240 nan 0.000 0.439 215 L N 4.041 125.214 121.223 -0.085 0.000 2.325 215 L HA 0.697 5.033 4.340 -0.006 0.000 0.281 215 L C 0.275 177.105 176.870 -0.067 0.000 1.004 215 L CA -0.785 53.996 54.840 -0.099 0.000 0.823 215 L CB 1.723 43.720 42.059 -0.104 0.000 1.236 215 L HN 0.751 nan 8.230 nan 0.000 0.415 216 T N -2.057 112.452 114.554 -0.075 0.000 2.912 216 T HA 0.518 4.864 4.350 -0.006 0.000 0.299 216 T C -1.245 173.454 174.700 -0.002 0.000 1.052 216 T CA -0.683 61.420 62.100 0.005 0.000 0.996 216 T CB 1.301 70.179 68.868 0.016 0.000 1.070 216 T HN 0.366 nan 8.240 nan 0.000 0.465 217 W N 1.524 122.905 121.300 0.135 0.000 2.433 217 W HA 0.528 5.183 4.660 -0.007 0.000 0.315 217 W C 0.299 176.919 176.519 0.169 0.000 1.087 217 W CA -0.592 56.868 57.345 0.192 0.000 1.205 217 W CB 1.645 31.222 29.460 0.195 0.000 1.288 217 W HN 0.607 nan 8.180 nan 0.000 0.504 218 Q N 3.002 123.102 119.800 0.500 0.000 2.309 218 Q HA 0.467 4.803 4.340 -0.006 0.000 0.264 218 Q C -0.536 175.552 176.000 0.147 0.000 1.008 218 Q CA -1.187 54.771 55.803 0.258 0.000 0.853 218 Q CB 2.731 31.569 28.738 0.167 0.000 1.314 218 Q HN 0.369 nan 8.270 nan 0.000 0.448 219 R N 2.328 122.774 120.500 -0.090 0.000 2.360 219 R HA 0.121 4.457 4.340 -0.006 0.000 0.318 219 R C -0.984 175.192 176.300 -0.206 0.000 0.950 219 R CA -0.165 55.672 56.100 -0.438 0.000 0.837 219 R CB 0.604 30.522 30.300 -0.637 0.000 1.165 219 R HN 0.663 nan 8.270 nan 0.000 0.458 220 D N 3.748 124.052 120.400 -0.161 0.000 2.751 220 D HA -0.205 4.431 4.640 -0.006 0.000 0.233 220 D C 0.765 177.048 176.300 -0.029 0.000 1.149 220 D CA 1.853 55.814 54.000 -0.066 0.000 0.682 220 D CB -1.011 39.750 40.800 -0.065 0.000 1.068 220 D HN 1.083 nan 8.370 nan 0.000 0.429 221 G N -0.949 107.848 108.800 -0.005 0.000 2.199 221 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.254 221 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.254 221 G C 0.100 174.986 174.900 -0.023 0.000 0.982 221 G CA 0.392 45.493 45.100 0.001 0.000 0.632 221 G HN 0.407 nan 8.290 nan 0.000 0.529 222 E N 1.718 121.904 120.200 -0.024 0.000 2.174 222 E HA 0.490 4.836 4.350 -0.006 0.000 0.282 222 E C -0.211 176.388 176.600 -0.001 0.000 0.992 222 E CA -0.706 55.682 56.400 -0.020 0.000 0.803 222 E CB 0.611 30.299 29.700 -0.020 0.000 1.090 222 E HN 0.233 nan 8.360 nan 0.000 0.396 223 D N 3.096 123.492 120.400 -0.007 0.000 2.583 223 D HA -0.077 4.559 4.640 -0.006 0.000 0.232 223 D C -0.031 176.299 176.300 0.050 0.000 1.128 223 D CA 0.714 54.728 54.000 0.023 0.000 0.859 223 D CB 0.542 41.341 40.800 -0.001 0.000 1.169 223 D HN 0.282 nan 8.370 nan 0.000 0.481 224 E N 1.863 122.123 120.200 0.099 0.000 2.598 224 E HA 0.051 4.398 4.350 -0.006 0.000 0.233 224 E C 0.993 177.654 176.600 0.100 0.000 1.173 224 E CA -0.125 56.342 56.400 0.111 0.000 1.473 224 E CB 0.040 29.848 29.700 0.181 0.000 1.398 224 E HN 0.350 nan 8.360 nan 0.000 0.431 225 T N 0.997 115.591 114.554 0.067 0.000 2.653 225 T HA -0.245 4.101 4.350 -0.006 0.000 0.268 225 T C 1.579 176.309 174.700 0.049 0.000 1.035 225 T CA 1.530 63.662 62.100 0.053 0.000 1.154 225 T CB 0.071 68.957 68.868 0.030 0.000 0.862 225 T HN 0.334 nan 8.240 nan 0.000 0.441 226 Q N -0.086 119.739 119.800 0.041 0.000 2.403 226 Q HA 0.045 4.381 4.340 -0.006 0.000 0.203 226 Q C 0.884 176.904 176.000 0.034 0.000 0.932 226 Q CA 0.467 56.289 55.803 0.031 0.000 0.945 226 Q CB 0.437 29.189 28.738 0.023 0.000 1.045 226 Q HN 0.491 nan 8.270 nan 0.000 0.511 227 D N -0.155 120.273 120.400 0.047 0.000 2.469 227 D HA 0.070 4.706 4.640 -0.006 0.000 0.213 227 D C -0.333 175.995 176.300 0.047 0.000 1.135 227 D CA 0.256 54.281 54.000 0.042 0.000 0.834 227 D CB 1.049 41.879 40.800 0.050 0.000 1.009 227 D HN -0.018 nan 8.370 nan 0.000 0.507 228 T N 1.130 115.728 114.554 0.074 0.000 2.767 228 T HA 0.151 4.498 4.350 -0.006 0.000 0.288 228 T C 0.091 174.838 174.700 0.078 0.000 0.963 228 T CA -0.333 61.831 62.100 0.106 0.000 1.019 228 T CB 2.324 71.304 68.868 0.187 0.000 0.923 228 T HN -0.073 nan 8.240 nan 0.000 0.468 229 E N 2.939 123.194 120.200 0.092 0.000 2.130 229 E HA 0.337 4.683 4.350 -0.006 0.000 0.284 229 E C -1.289 175.321 176.600 0.016 0.000 1.018 229 E CA -0.630 55.810 56.400 0.066 0.000 0.817 229 E CB 0.535 30.314 29.700 0.131 0.000 1.078 229 E HN 0.306 nan 8.360 nan 0.000 0.396 230 L N 6.500 127.655 121.223 -0.113 0.000 2.343 230 L HA 0.272 4.608 4.340 -0.006 0.000 0.278 230 L C -0.697 175.942 176.870 -0.384 0.000 0.996 230 L CA -0.822 53.888 54.840 -0.217 0.000 0.831 230 L CB 1.544 43.542 42.059 -0.101 0.000 1.232 230 L HN 0.348 nan 8.230 nan 0.000 0.413 231 V N 1.433 120.924 119.914 -0.705 0.000 2.834 231 V HA 0.497 4.614 4.120 -0.006 0.000 0.301 231 V C 0.399 176.279 176.094 -0.357 0.000 1.066 231 V CA -0.852 61.059 62.300 -0.648 0.000 1.052 231 V CB 0.844 32.051 31.823 -1.028 0.000 1.021 231 V HN 0.700 nan 8.190 nan 0.000 0.480 232 E N 1.866 121.927 120.200 -0.232 0.000 2.414 232 E HA 0.104 4.450 4.350 -0.006 0.000 0.263 232 E C 0.337 176.887 176.600 -0.083 0.000 1.000 232 E CA 0.259 56.582 56.400 -0.128 0.000 0.914 232 E CB 0.610 30.257 29.700 -0.088 0.000 0.948 232 E HN 0.868 nan 8.360 nan 0.000 0.444 233 T N 4.532 119.071 114.554 -0.024 0.000 2.908 233 T HA 0.076 4.423 4.350 -0.006 0.000 0.301 233 T C 0.673 175.441 174.700 0.113 0.000 1.019 233 T CA 0.277 62.423 62.100 0.077 0.000 1.152 233 T CB 0.136 69.052 68.868 0.081 0.000 0.966 233 T HN 0.349 nan 8.240 nan 0.000 0.540 234 R N 3.248 123.859 120.500 0.185 0.000 2.750 234 R HA 0.585 4.922 4.340 -0.006 0.000 0.281 234 R C -3.264 173.166 176.300 0.216 0.000 0.972 234 R CA -2.523 53.685 56.100 0.179 0.000 0.912 234 R CB 1.462 31.827 30.300 0.108 0.000 1.187 234 R HN 0.264 nan 8.270 nan 0.000 0.464 235 P HA 0.113 nan 4.420 nan 0.000 0.280 235 P C -0.113 177.092 177.300 -0.158 0.000 1.244 235 P CA -0.215 62.773 63.100 -0.187 0.000 0.784 235 P CB 1.709 33.336 31.700 -0.121 0.000 0.913 236 A N 3.139 125.808 122.820 -0.252 0.000 2.072 236 A HA 0.315 4.632 4.320 -0.006 0.000 0.216 236 A C 1.649 179.162 177.584 -0.117 0.000 1.156 236 A CA 1.244 53.200 52.037 -0.135 0.000 0.701 236 A CB -1.215 17.708 19.000 -0.129 0.000 0.816 236 A HN 0.690 nan 8.150 nan 0.000 0.458 237 G N -0.005 108.698 108.800 -0.162 0.000 2.176 237 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.232 237 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.232 237 G C 0.095 174.934 174.900 -0.102 0.000 0.986 237 G CA 0.722 45.755 45.100 -0.111 0.000 0.643 237 G HN 0.849 nan 8.290 nan 0.000 0.522 238 D N -0.568 119.758 120.400 -0.124 0.000 2.538 238 D HA 0.331 4.968 4.640 -0.006 0.000 0.231 238 D C 1.188 177.423 176.300 -0.107 0.000 1.229 238 D CA 0.249 54.193 54.000 -0.094 0.000 0.828 238 D CB -0.220 40.536 40.800 -0.072 0.000 1.035 238 D HN 1.163 nan 8.370 nan 0.000 0.495 239 R N -1.465 118.945 120.500 -0.149 0.000 3.728 239 R HA -0.219 4.117 4.340 -0.006 0.000 0.478 239 R C -0.641 175.551 176.300 -0.179 0.000 0.932 239 R CA 1.721 57.740 56.100 -0.136 0.000 1.317 239 R CB -3.083 27.158 30.300 -0.099 0.000 1.987 239 R HN 0.350 nan 8.270 nan 0.000 0.509 240 T N -2.029 112.357 114.554 -0.280 0.000 2.923 240 T HA 0.771 5.118 4.350 -0.006 0.000 0.281 240 T C -0.066 174.222 174.700 -0.687 0.000 0.995 240 T CA -0.602 61.349 62.100 -0.248 0.000 0.985 240 T CB 1.238 70.044 68.868 -0.103 0.000 1.114 240 T HN 0.196 nan 8.240 nan 0.000 0.548 241 F N -0.374 119.293 119.950 -0.472 0.000 2.631 241 F HA 0.636 5.158 4.527 -0.008 0.000 0.328 241 F C 0.350 175.654 175.800 -0.828 0.000 1.067 241 F CA -0.990 56.619 58.000 -0.652 0.000 0.969 241 F CB 2.387 40.950 39.000 -0.729 0.000 1.332 241 F HN 0.577 nan 8.300 nan 0.000 0.490 242 Q N 0.897 120.632 119.800 -0.109 0.000 2.421 242 Q HA 0.644 4.981 4.340 -0.006 0.000 0.280 242 Q C -1.486 174.757 176.000 0.405 0.000 1.085 242 Q CA -1.306 54.641 55.803 0.240 0.000 0.807 242 Q CB 3.779 32.693 28.738 0.293 0.000 1.405 242 Q HN 0.520 nan 8.270 nan 0.000 0.419 243 K N 1.321 122.020 120.400 0.498 0.000 2.578 243 K HA 0.459 4.775 4.320 -0.006 0.000 0.269 243 K C -2.002 174.696 176.600 0.162 0.000 0.941 243 K CA -0.609 55.817 56.287 0.232 0.000 0.847 243 K CB 1.814 34.453 32.500 0.231 0.000 1.397 243 K HN 0.743 nan 8.250 nan 0.000 0.422 244 W N 1.024 122.220 121.300 -0.173 0.000 3.031 244 W HA 0.831 5.486 4.660 -0.008 0.000 0.337 244 W C -1.840 174.552 176.519 -0.211 0.000 1.187 244 W CA -1.114 56.000 57.345 -0.385 0.000 1.166 244 W CB 1.372 30.199 29.460 -1.054 0.000 1.437 244 W HN 0.668 nan 8.180 nan 0.000 0.551 245 A N 1.410 124.403 122.820 0.288 0.000 2.374 245 A HA 0.852 5.169 4.320 -0.006 0.000 0.305 245 A C -1.289 176.670 177.584 0.624 0.000 1.053 245 A CA -0.571 51.682 52.037 0.360 0.000 0.726 245 A CB 1.250 20.389 19.000 0.230 0.000 1.229 245 A HN 1.211 nan 8.150 nan 0.000 0.431 246 A N 1.349 124.476 122.820 0.511 0.000 2.401 246 A HA 0.853 5.169 4.320 -0.006 0.000 0.310 246 A C -0.390 177.161 177.584 -0.055 0.000 1.075 246 A CA -0.238 51.927 52.037 0.214 0.000 0.746 246 A CB 1.416 20.497 19.000 0.134 0.000 1.277 246 A HN 2.172 nan 8.150 nan 0.000 0.425 247 V N -0.416 119.237 119.914 -0.434 0.000 2.876 247 V HA 0.796 4.912 4.120 -0.006 0.000 0.312 247 V C -0.528 175.286 176.094 -0.466 0.000 1.085 247 V CA -0.860 61.166 62.300 -0.457 0.000 0.945 247 V CB 1.334 32.772 31.823 -0.642 0.000 1.017 247 V HN 0.665 nan 8.190 nan 0.000 0.428 248 V N 4.471 124.194 119.914 -0.318 0.000 2.406 248 V HA 0.595 4.711 4.120 -0.006 0.000 0.272 248 V C 0.333 176.228 176.094 -0.332 0.000 1.043 248 V CA -0.064 62.056 62.300 -0.300 0.000 0.915 248 V CB 1.170 32.882 31.823 -0.185 0.000 0.988 248 V HN 1.085 nan 8.190 nan 0.000 0.466 249 V N 3.933 123.601 119.914 -0.410 0.000 2.715 249 V HA 0.746 4.862 4.120 -0.006 0.000 0.310 249 V C -2.781 173.209 176.094 -0.172 0.000 1.054 249 V CA -2.964 59.096 62.300 -0.401 0.000 0.928 249 V CB 1.901 33.244 31.823 -0.799 0.000 1.007 249 V HN 0.653 nan 8.190 nan 0.000 0.437 250 P HA 0.255 nan 4.420 nan 0.000 0.271 250 P C -0.089 177.232 177.300 0.034 0.000 1.220 250 P CA 0.295 63.414 63.100 0.032 0.000 0.768 250 P CB 0.559 32.313 31.700 0.091 0.000 0.848 251 S N 2.320 118.040 115.700 0.034 0.000 2.552 251 S HA 0.324 4.790 4.470 -0.006 0.000 0.289 251 S C 1.610 176.263 174.600 0.088 0.000 1.304 251 S CA 1.101 59.336 58.200 0.058 0.000 1.063 251 S CB -0.398 62.835 63.200 0.055 0.000 0.848 251 S HN 0.906 nan 8.310 nan 0.000 0.499 252 G N 2.613 111.478 108.800 0.108 0.000 2.195 252 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.246 252 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.246 252 G C 0.260 175.235 174.900 0.125 0.000 0.984 252 G CA 0.230 45.396 45.100 0.109 0.000 0.633 252 G HN 0.692 nan 8.290 nan 0.000 0.525 253 E N -0.052 120.236 120.200 0.146 0.000 2.548 253 E HA 0.242 4.588 4.350 -0.006 0.000 0.206 253 E C 1.545 178.322 176.600 0.294 0.000 1.005 253 E CA 0.039 56.559 56.400 0.199 0.000 0.951 253 E CB 0.246 30.077 29.700 0.218 0.000 1.035 253 E HN 0.487 nan 8.360 nan 0.000 0.470 254 E N 1.104 121.452 120.200 0.246 0.000 2.097 254 E HA -0.205 4.141 4.350 -0.006 0.000 0.196 254 E C 1.708 178.533 176.600 0.376 0.000 1.000 254 E CA 1.100 57.673 56.400 0.289 0.000 0.804 254 E CB 0.065 29.991 29.700 0.377 0.000 0.740 254 E HN 0.102 nan 8.360 nan 0.000 0.454 255 Q N -0.132 119.839 119.800 0.283 0.000 2.488 255 Q HA 0.001 4.337 4.340 -0.006 0.000 0.211 255 Q C 1.430 177.555 176.000 0.207 0.000 0.967 255 Q CA 0.637 56.574 55.803 0.224 0.000 0.926 255 Q CB 0.073 28.890 28.738 0.132 0.000 0.992 255 Q HN 0.280 nan 8.270 nan 0.000 0.506 256 R N -0.849 119.785 120.500 0.224 0.000 2.299 256 R HA 0.038 4.375 4.340 -0.006 0.000 0.197 256 R C -0.165 176.141 176.300 0.010 0.000 0.971 256 R CA 0.174 56.325 56.100 0.085 0.000 1.030 256 R CB 0.307 30.607 30.300 0.001 0.000 0.932 256 R HN 0.109 nan 8.270 nan 0.000 0.477 257 Y N 0.264 120.680 120.300 0.193 0.000 2.341 257 Y HA 0.240 4.786 4.550 -0.006 0.000 0.337 257 Y C 0.418 176.592 175.900 0.456 0.000 1.014 257 Y CA -0.762 57.523 58.100 0.308 0.000 1.111 257 Y CB 1.899 40.463 38.460 0.174 0.000 1.194 257 Y HN -0.131 nan 8.280 nan 0.000 0.462 258 T N -0.515 114.399 114.554 0.600 0.000 2.881 258 T HA 0.425 4.771 4.350 -0.006 0.000 0.290 258 T C -0.899 173.819 174.700 0.030 0.000 1.000 258 T CA -0.827 61.442 62.100 0.282 0.000 0.978 258 T CB 0.913 69.852 68.868 0.117 0.000 0.997 258 T HN 0.763 nan 8.240 nan 0.000 0.443 259 c N 4.465 122.750 118.600 -0.524 0.000 2.388 259 c HA 0.575 5.141 4.570 -0.006 0.000 0.362 259 c C -0.273 173.465 174.090 -0.588 0.000 1.266 259 c CA -0.285 55.526 56.329 -0.863 0.000 2.028 259 c CB -0.791 40.996 42.510 -1.204 0.000 2.440 259 c HN 0.990 nan 8.230 nan 0.000 0.547 260 H N 4.120 123.013 119.070 -0.295 0.000 2.547 260 H HA 0.523 5.075 4.556 -0.007 0.000 0.342 260 H C -0.930 174.303 175.328 -0.158 0.000 1.048 260 H CA -0.368 55.582 56.048 -0.162 0.000 1.204 260 H CB 1.844 31.548 29.762 -0.098 0.000 1.493 260 H HN 0.500 nan 8.280 nan 0.000 0.511 261 V N 4.076 123.965 119.914 -0.042 0.000 2.444 261 V HA 0.227 4.343 4.120 -0.006 0.000 0.294 261 V C -0.326 175.749 176.094 -0.031 0.000 1.022 261 V CA -0.771 61.488 62.300 -0.067 0.000 0.850 261 V CB 1.894 33.662 31.823 -0.093 0.000 0.992 261 V HN 0.725 nan 8.190 nan 0.000 0.426 262 Q N 3.994 123.772 119.800 -0.038 0.000 2.331 262 Q HA 0.622 4.958 4.340 -0.006 0.000 0.267 262 Q C -1.051 174.948 176.000 -0.002 0.000 1.006 262 Q CA -0.565 55.226 55.803 -0.019 0.000 0.818 262 Q CB 2.591 31.310 28.738 -0.031 0.000 1.276 262 Q HN 0.823 nan 8.270 nan 0.000 0.450 263 H N 1.139 120.151 119.070 -0.097 0.000 3.079 263 H HA 0.029 4.580 4.556 -0.007 0.000 0.356 263 H C -0.075 175.226 175.328 -0.045 0.000 1.221 263 H CA -0.181 55.806 56.048 -0.101 0.000 1.185 263 H CB 1.810 31.490 29.762 -0.136 0.000 1.882 263 H HN 0.911 nan 8.280 nan 0.000 0.543 264 E N 1.895 121.814 120.200 -0.470 0.000 2.265 264 E HA -0.054 4.292 4.350 -0.006 0.000 0.196 264 E C 1.406 178.000 176.600 -0.010 0.000 0.996 264 E CA 1.149 57.420 56.400 -0.214 0.000 0.832 264 E CB -0.116 29.433 29.700 -0.251 0.000 0.756 264 E HN 0.647 nan 8.360 nan 0.000 0.491 265 G N 1.090 110.022 108.800 0.220 0.000 2.598 265 G HA2 0.009 3.965 3.960 -0.006 0.000 0.215 265 G HA3 0.009 3.965 3.960 -0.006 0.000 0.215 265 G C 0.528 175.544 174.900 0.192 0.000 1.131 265 G CA 0.024 45.306 45.100 0.304 0.000 0.785 265 G HN 0.109 nan 8.290 nan 0.000 0.539 266 L N 0.370 121.689 121.223 0.159 0.000 2.295 266 L HA 0.306 4.642 4.340 -0.006 0.000 0.285 266 L C -1.297 175.605 176.870 0.053 0.000 1.035 266 L CA -1.909 52.985 54.840 0.090 0.000 0.806 266 L CB 2.112 44.217 42.059 0.076 0.000 1.214 266 L HN -0.113 nan 8.230 nan 0.000 0.426 267 P HA -0.110 nan 4.420 nan 0.000 0.216 267 P C -0.687 176.625 177.300 0.020 0.000 1.150 267 P CA 1.304 64.421 63.100 0.028 0.000 0.837 267 P CB 0.187 31.903 31.700 0.027 0.000 0.786 268 K N -2.467 117.945 120.400 0.021 0.000 2.512 268 K HA 0.558 4.874 4.320 -0.006 0.000 0.263 268 K C -3.173 173.438 176.600 0.019 0.000 0.966 268 K CA -2.511 53.786 56.287 0.017 0.000 0.851 268 K CB 0.458 32.967 32.500 0.015 0.000 1.395 268 K HN -0.357 nan 8.250 nan 0.000 0.440 269 P HA 0.025 nan 4.420 nan 0.000 0.265 269 P C -0.849 176.461 177.300 0.017 0.000 1.187 269 P CA 0.013 63.127 63.100 0.023 0.000 0.766 269 P CB 0.368 32.092 31.700 0.039 0.000 0.820 270 L N 2.344 123.563 121.223 -0.005 0.000 2.334 270 L HA 0.383 4.720 4.340 -0.006 0.000 0.277 270 L C 0.545 177.355 176.870 -0.100 0.000 1.075 270 L CA -0.131 54.688 54.840 -0.036 0.000 0.804 270 L CB 1.054 43.091 42.059 -0.038 0.000 1.174 270 L HN 0.292 nan 8.230 nan 0.000 0.438 271 T N 4.468 118.940 114.554 -0.137 0.000 2.779 271 T HA 0.651 4.997 4.350 -0.006 0.000 0.280 271 T C -0.419 174.164 174.700 -0.196 0.000 0.987 271 T CA -0.500 61.420 62.100 -0.299 0.000 0.966 271 T CB 1.098 69.805 68.868 -0.268 0.000 0.933 271 T HN 0.428 nan 8.240 nan 0.000 0.442 272 L N 1.059 122.145 121.223 -0.229 0.000 2.327 272 L HA 0.908 5.244 4.340 -0.006 0.000 0.258 272 L C -0.680 176.167 176.870 -0.039 0.000 1.024 272 L CA -1.430 53.347 54.840 -0.104 0.000 0.825 272 L CB 2.129 44.158 42.059 -0.050 0.000 1.386 272 L HN 0.409 nan 8.230 nan 0.000 0.417 273 R N -0.189 120.358 120.500 0.078 0.000 2.855 273 R HA 0.391 4.727 4.340 -0.006 0.000 0.266 273 R C -1.784 174.695 176.300 0.299 0.000 1.034 273 R CA -0.646 55.586 56.100 0.219 0.000 0.944 273 R CB 1.683 32.087 30.300 0.174 0.000 1.219 273 R HN 0.727 nan 8.270 nan 0.000 0.474 274 W N 2.519 123.936 121.300 0.196 0.000 2.251 274 W HA 0.075 4.732 4.660 -0.004 0.000 0.327 274 W C -0.625 175.936 176.519 0.070 0.000 1.361 274 W CA 0.002 57.431 57.345 0.139 0.000 1.234 274 W CB 0.701 30.235 29.460 0.123 0.000 1.212 274 W HN 0.301 nan 8.180 nan 0.000 0.557 275 E N 7.494 127.481 120.200 -0.354 0.000 2.121 275 E HA 0.225 4.571 4.350 -0.006 0.000 0.255 275 E C -1.809 174.314 176.600 -0.795 0.000 0.906 275 E CA -1.585 54.533 56.400 -0.470 0.000 0.745 275 E CB 0.435 30.037 29.700 -0.162 0.000 1.155 275 E HN 0.334 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.477 63.100 -1.038 0.000 0.800 276 P CB 0.000 31.070 31.700 -1.051 0.000 0.726