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 1kiu_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.790 174.900 -0.183 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 2 V N 0.988 120.751 119.914 -0.253 0.000 2.540 2 V HA 0.813 4.933 4.120 -0.000 0.000 0.302 2 V C 0.064 176.085 176.094 -0.122 0.000 1.035 2 V CA 0.021 62.192 62.300 -0.215 0.000 0.873 2 V CB 1.004 32.621 31.823 -0.343 0.000 0.992 2 V HN 1.553 nan 8.190 nan 0.000 0.428 3 A N 4.990 127.769 122.820 -0.069 0.000 2.435 3 A HA 0.904 5.224 4.320 -0.000 0.000 0.304 3 A C -1.012 176.560 177.584 -0.021 0.000 1.064 3 A CA -0.667 51.345 52.037 -0.042 0.000 0.727 3 A CB 1.347 20.330 19.000 -0.027 0.000 1.284 3 A HN 0.769 nan 8.150 nan 0.000 0.415 4 L N 1.619 122.831 121.223 -0.018 0.000 2.375 4 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 4 L C 1.734 178.605 176.870 0.001 0.000 1.107 4 L CA -0.180 54.657 54.840 -0.006 0.000 0.806 4 L CB 1.075 43.125 42.059 -0.015 0.000 1.146 4 L HN 0.976 nan 8.230 nan 0.000 0.447 5 G N 1.416 110.221 108.800 0.009 0.000 2.443 5 G HA2 0.084 4.043 3.960 -0.000 0.000 0.219 5 G HA3 0.084 4.043 3.960 -0.000 0.000 0.219 5 G C 0.547 175.457 174.900 0.015 0.000 1.131 5 G CA 0.762 45.869 45.100 0.012 0.000 0.775 5 G HN 0.697 nan 8.290 nan 0.000 0.547 6 A N -1.012 121.815 122.820 0.011 0.000 2.344 6 A HA 0.670 4.990 4.320 -0.000 0.000 0.307 6 A C 0.990 178.578 177.584 0.007 0.000 1.151 6 A CA 0.468 52.514 52.037 0.016 0.000 0.842 6 A CB 0.966 19.973 19.000 0.011 0.000 1.350 6 A HN 0.334 nan 8.150 nan 0.000 0.459 7 T N -2.252 112.309 114.554 0.012 0.000 3.040 7 T HA 0.384 4.734 4.350 -0.000 0.000 0.266 7 T C 0.351 175.045 174.700 -0.009 0.000 1.005 7 T CA 0.125 62.231 62.100 0.009 0.000 0.906 7 T CB -0.262 68.622 68.868 0.026 0.000 1.082 7 T HN 1.043 nan 8.240 nan 0.000 0.531 8 R N -0.659 119.825 120.500 -0.026 0.000 2.752 8 R HA 0.671 5.011 4.340 -0.000 0.000 0.277 8 R C -2.668 173.592 176.300 -0.066 0.000 1.024 8 R CA -0.703 55.354 56.100 -0.072 0.000 0.866 8 R CB 0.973 31.250 30.300 -0.038 0.000 1.278 8 R HN 0.034 nan 8.270 nan 0.000 0.473 9 V N 1.587 121.438 119.914 -0.105 0.000 2.851 9 V HA 0.464 4.584 4.120 -0.000 0.000 0.307 9 V C -0.942 175.120 176.094 -0.054 0.000 1.129 9 V CA -0.928 61.328 62.300 -0.074 0.000 0.932 9 V CB 2.262 34.035 31.823 -0.084 0.000 1.024 9 V HN 0.562 nan 8.190 nan 0.000 0.426 10 I N 3.946 124.501 120.570 -0.025 0.000 2.355 10 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 10 I C -0.796 175.305 176.117 -0.027 0.000 0.999 10 I CA -0.689 60.613 61.300 0.004 0.000 1.163 10 I CB 1.129 39.120 38.000 -0.015 0.000 1.316 10 I HN 0.628 nan 8.210 nan 0.000 0.454 11 Y N 8.661 128.896 120.300 -0.109 0.000 2.454 11 Y HA 0.390 4.940 4.550 -0.000 0.000 0.345 11 Y C -2.112 173.696 175.900 -0.154 0.000 0.970 11 Y CA -2.272 55.775 58.100 -0.090 0.000 1.204 11 Y CB 1.217 39.644 38.460 -0.056 0.000 1.122 11 Y HN 0.382 nan 8.280 nan 0.000 0.514 12 P HA 0.145 nan 4.420 nan 0.000 0.275 12 P C -0.897 176.344 177.300 -0.098 0.000 1.276 12 P CA -0.095 62.910 63.100 -0.158 0.000 0.782 12 P CB 0.603 32.207 31.700 -0.161 0.000 0.851 13 A N 3.959 126.631 122.820 -0.247 0.000 2.566 13 A HA 0.380 4.700 4.320 -0.000 0.000 0.245 13 A C 1.613 179.204 177.584 0.012 0.000 1.056 13 A CA 1.195 53.130 52.037 -0.169 0.000 0.757 13 A CB -1.235 17.610 19.000 -0.258 0.000 0.979 13 A HN 0.820 nan 8.150 nan 0.000 0.508 14 G N 0.773 109.647 108.800 0.122 0.000 2.475 14 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.209 14 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.209 14 G C 0.367 175.323 174.900 0.093 0.000 1.127 14 G CA 0.096 45.248 45.100 0.087 0.000 0.681 14 G HN 0.903 nan 8.290 nan 0.000 0.517 15 Q N 1.383 121.217 119.800 0.057 0.000 2.618 15 Q HA 0.018 4.358 4.340 -0.000 0.000 0.344 15 Q C 1.487 177.542 176.000 0.091 0.000 1.073 15 Q CA 0.982 56.781 55.803 -0.007 0.000 1.105 15 Q CB 0.910 29.511 28.738 -0.227 0.000 1.028 15 Q HN 0.727 nan 8.270 nan 0.000 0.397 16 K N 2.429 122.862 120.400 0.054 0.000 2.147 16 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 16 K C 0.453 177.130 176.600 0.129 0.000 1.049 16 K CA 1.418 57.756 56.287 0.085 0.000 0.936 16 K CB 0.390 32.917 32.500 0.045 0.000 0.722 16 K HN 0.762 nan 8.250 nan 0.000 0.446 17 Q N -2.170 117.671 119.800 0.070 0.000 2.702 17 Q HA 0.423 4.763 4.340 -0.000 0.000 0.289 17 Q C -1.655 174.296 176.000 -0.082 0.000 0.923 17 Q CA -1.124 54.739 55.803 0.099 0.000 0.787 17 Q CB 1.893 30.685 28.738 0.090 0.000 1.476 17 Q HN -0.139 nan 8.270 nan 0.000 0.402 18 V N 1.316 121.210 119.914 -0.034 0.000 2.638 18 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 18 V C -0.934 175.161 176.094 0.003 0.000 1.052 18 V CA -0.632 61.596 62.300 -0.120 0.000 0.885 18 V CB 1.879 33.533 31.823 -0.281 0.000 0.999 18 V HN 0.730 nan 8.190 nan 0.000 0.424 19 Q N 3.553 123.342 119.800 -0.018 0.000 2.230 19 Q HA 0.750 5.090 4.340 -0.000 0.000 0.253 19 Q C -1.218 174.786 176.000 0.006 0.000 0.919 19 Q CA -0.784 55.022 55.803 0.004 0.000 0.908 19 Q CB 2.777 31.511 28.738 -0.006 0.000 1.245 19 Q HN 0.514 nan 8.270 nan 0.000 0.437 20 L N 0.938 122.171 121.223 0.018 0.000 2.408 20 L HA 0.724 5.064 4.340 -0.000 0.000 0.268 20 L C -1.515 175.369 176.870 0.024 0.000 0.986 20 L CA -0.436 54.414 54.840 0.018 0.000 0.820 20 L CB 2.006 44.076 42.059 0.019 0.000 1.303 20 L HN 0.746 nan 8.230 nan 0.000 0.411 21 A N 4.209 127.042 122.820 0.021 0.000 2.310 21 A HA 0.780 5.100 4.320 -0.000 0.000 0.299 21 A C -1.037 176.570 177.584 0.037 0.000 1.147 21 A CA -0.422 51.630 52.037 0.026 0.000 0.818 21 A CB 0.954 19.965 19.000 0.018 0.000 1.096 21 A HN 0.590 nan 8.150 nan 0.000 0.495 22 V N 1.310 121.259 119.914 0.058 0.000 2.709 22 V HA 0.784 4.904 4.120 -0.000 0.000 0.308 22 V C 0.021 176.155 176.094 0.066 0.000 1.062 22 V CA -0.084 62.258 62.300 0.070 0.000 0.901 22 V CB 2.052 33.959 31.823 0.139 0.000 1.003 22 V HN 1.169 nan 8.190 nan 0.000 0.425 23 T N 2.034 116.610 114.554 0.037 0.000 2.956 23 T HA 0.489 4.839 4.350 -0.000 0.000 0.312 23 T C -1.308 173.397 174.700 0.008 0.000 1.151 23 T CA -0.641 61.479 62.100 0.035 0.000 1.024 23 T CB 1.723 70.606 68.868 0.026 0.000 1.140 23 T HN 0.667 nan 8.240 nan 0.000 0.473 24 N N 2.913 121.629 118.700 0.027 0.000 2.424 24 N HA 0.418 5.157 4.740 -0.000 0.000 0.271 24 N C 0.396 175.929 175.510 0.039 0.000 0.985 24 N CA -0.576 52.484 53.050 0.017 0.000 0.921 24 N CB 1.213 39.749 38.487 0.081 0.000 1.149 24 N HN 0.608 nan 8.380 nan 0.000 0.492 25 N N 1.245 119.960 118.700 0.024 0.000 2.395 25 N HA -0.001 4.739 4.740 -0.000 0.000 0.175 25 N C -0.876 174.668 175.510 0.056 0.000 1.029 25 N CA 0.461 53.531 53.050 0.034 0.000 0.897 25 N CB 0.047 38.545 38.487 0.018 0.000 0.991 25 N HN 0.605 nan 8.380 nan 0.000 0.441 26 D N 1.611 122.066 120.400 0.091 0.000 2.356 26 D HA -0.021 4.619 4.640 -0.000 0.000 0.272 26 D C 0.756 177.110 176.300 0.090 0.000 1.337 26 D CA 0.220 54.287 54.000 0.111 0.000 0.970 26 D CB 0.363 41.283 40.800 0.200 0.000 1.092 26 D HN 0.236 nan 8.370 nan 0.000 0.516 27 E N 1.822 122.058 120.200 0.060 0.000 2.352 27 E HA -0.203 4.147 4.350 -0.000 0.000 0.203 27 E C -0.147 176.478 176.600 0.041 0.000 1.024 27 E CA 0.772 57.199 56.400 0.045 0.000 0.842 27 E CB -0.109 29.611 29.700 0.033 0.000 0.753 27 E HN 0.642 nan 8.360 nan 0.000 0.508 28 N N -1.294 117.432 118.700 0.043 0.000 2.905 28 N HA 0.144 4.884 4.740 -0.000 0.000 0.255 28 N C -1.727 173.786 175.510 0.004 0.000 1.199 28 N CA -0.396 52.668 53.050 0.023 0.000 0.911 28 N CB 1.294 39.789 38.487 0.012 0.000 1.550 28 N HN -0.008 nan 8.380 nan 0.000 0.599 29 S N 0.024 115.712 115.700 -0.020 0.000 2.585 29 S HA 0.055 4.525 4.470 -0.000 0.000 0.335 29 S C -0.885 173.593 174.600 -0.203 0.000 0.747 29 S CA -0.769 57.353 58.200 -0.131 0.000 0.747 29 S CB 0.314 63.432 63.200 -0.137 0.000 1.052 29 S HN 0.404 nan 8.310 nan 0.000 0.522 30 T N 3.522 117.938 114.554 -0.231 0.000 2.868 30 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 30 T C -0.919 173.545 174.700 -0.394 0.000 1.028 30 T CA 0.201 62.200 62.100 -0.169 0.000 1.059 30 T CB 0.123 68.940 68.868 -0.085 0.000 0.991 30 T HN 0.595 nan 8.240 nan 0.000 0.531 31 Y N -0.162 120.128 120.300 -0.016 0.000 2.588 31 Y HA 0.539 5.089 4.550 -0.000 0.000 0.343 31 Y C -0.513 175.336 175.900 -0.085 0.000 1.065 31 Y CA -1.065 57.009 58.100 -0.043 0.000 1.038 31 Y CB 1.556 39.987 38.460 -0.047 0.000 1.297 31 Y HN 0.379 nan 8.280 nan 0.000 0.467 32 L N 3.873 125.145 121.223 0.082 0.000 2.298 32 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 32 L C -1.132 175.659 176.870 -0.131 0.000 1.013 32 L CA -0.610 54.201 54.840 -0.049 0.000 0.824 32 L CB 0.751 42.802 42.059 -0.014 0.000 1.221 32 L HN 0.445 nan 8.230 nan 0.000 0.418 33 I N 4.088 124.411 120.570 -0.413 0.000 2.287 33 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 33 I C 0.064 176.006 176.117 -0.291 0.000 1.069 33 I CA -0.093 60.908 61.300 -0.498 0.000 1.237 33 I CB 0.793 38.132 38.000 -1.102 0.000 1.418 33 I HN 0.634 nan 8.210 nan 0.000 0.481 34 Q N 4.415 124.201 119.800 -0.023 0.000 2.293 34 Q HA 0.599 4.939 4.340 -0.000 0.000 0.261 34 Q C -0.669 175.519 176.000 0.313 0.000 0.960 34 Q CA -0.495 55.401 55.803 0.155 0.000 0.882 34 Q CB 2.279 31.125 28.738 0.180 0.000 1.275 34 Q HN 0.668 nan 8.270 nan 0.000 0.445 35 S N 1.857 117.774 115.700 0.363 0.000 2.541 35 S HA 0.799 5.269 4.470 -0.000 0.000 0.280 35 S C -1.316 173.571 174.600 0.479 0.000 1.112 35 S CA -0.993 57.386 58.200 0.298 0.000 0.925 35 S CB 1.006 64.299 63.200 0.155 0.000 1.067 35 S HN 0.708 nan 8.310 nan 0.000 0.479 36 W N -0.572 120.774 121.300 0.077 0.000 3.025 36 W HA 0.805 5.465 4.660 -0.000 0.000 0.343 36 W C -2.467 174.116 176.519 0.106 0.000 1.246 36 W CA -1.238 56.160 57.345 0.088 0.000 1.178 36 W CB 0.686 30.189 29.460 0.072 0.000 1.463 36 W HN 0.453 nan 8.180 nan 0.000 0.578 37 V N 2.395 122.480 119.914 0.285 0.000 2.409 37 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 37 V C -0.268 176.011 176.094 0.307 0.000 1.017 37 V CA -0.721 61.695 62.300 0.193 0.000 0.841 37 V CB 0.880 32.846 31.823 0.237 0.000 1.003 37 V HN 0.613 nan 8.190 nan 0.000 0.426 38 E N 3.342 123.697 120.200 0.259 0.000 2.314 38 E HA 0.358 4.708 4.350 -0.000 0.000 0.262 38 E C -0.336 176.358 176.600 0.157 0.000 1.093 38 E CA -0.627 55.925 56.400 0.253 0.000 0.908 38 E CB 1.147 31.001 29.700 0.257 0.000 1.091 38 E HN 0.797 nan 8.360 nan 0.000 0.425 39 N N 0.004 118.706 118.700 0.004 0.000 2.538 39 N HA 0.187 4.927 4.740 -0.000 0.000 0.292 39 N C 0.544 176.018 175.510 -0.060 0.000 1.262 39 N CA -0.048 52.810 53.050 -0.319 0.000 0.976 39 N CB 0.245 38.463 38.487 -0.449 0.000 1.161 39 N HN 0.442 nan 8.380 nan 0.000 0.598 40 A N -0.343 122.379 122.820 -0.163 0.000 1.927 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 40 A C 1.074 178.717 177.584 0.098 0.000 1.185 40 A CA 1.866 53.956 52.037 0.087 0.000 0.639 40 A CB -0.818 18.198 19.000 0.028 0.000 0.820 40 A HN 0.750 nan 8.150 nan 0.000 0.451 41 D N -0.963 119.442 120.400 0.009 0.000 2.324 41 D HA 0.258 4.898 4.640 -0.000 0.000 0.235 41 D C 1.273 177.569 176.300 -0.005 0.000 1.095 41 D CA 0.926 54.928 54.000 0.002 0.000 0.871 41 D CB -0.331 40.462 40.800 -0.011 0.000 0.906 41 D HN 0.630 nan 8.370 nan 0.000 0.522 42 G N 1.384 110.192 108.800 0.014 0.000 2.203 42 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 42 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 42 G C 0.540 175.466 174.900 0.042 0.000 1.012 42 G CA 0.652 45.760 45.100 0.014 0.000 0.749 42 G HN 0.440 nan 8.290 nan 0.000 0.512 43 V N -2.561 117.372 119.914 0.032 0.000 2.407 43 V HA 0.653 4.773 4.120 -0.000 0.000 0.278 43 V C 0.638 176.774 176.094 0.070 0.000 1.037 43 V CA -1.334 60.987 62.300 0.034 0.000 0.900 43 V CB 1.373 33.199 31.823 0.006 0.000 0.983 43 V HN 0.222 nan 8.190 nan 0.000 0.459 44 K N 4.581 125.034 120.400 0.087 0.000 2.021 44 K HA 0.142 4.462 4.320 -0.000 0.000 0.238 44 K C -0.257 176.394 176.600 0.086 0.000 1.149 44 K CA 0.087 56.450 56.287 0.126 0.000 1.105 44 K CB -0.392 32.150 32.500 0.069 0.000 1.246 44 K HN 0.992 nan 8.250 nan 0.000 0.307 45 D N -0.527 119.928 120.400 0.092 0.000 2.507 45 D HA 0.163 4.803 4.640 -0.000 0.000 0.280 45 D C 1.219 177.576 176.300 0.096 0.000 1.219 45 D CA -0.773 53.267 54.000 0.066 0.000 1.085 45 D CB 0.277 41.103 40.800 0.043 0.000 1.134 45 D HN 0.128 nan 8.370 nan 0.000 0.583 46 G N -1.815 107.024 108.800 0.065 0.000 2.986 46 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.213 46 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.213 46 G C 1.284 176.200 174.900 0.026 0.000 1.156 46 G CA -0.249 44.883 45.100 0.054 0.000 0.763 46 G HN 0.180 nan 8.290 nan 0.000 0.547 47 R N -0.211 120.322 120.500 0.056 0.000 2.234 47 R HA -0.166 4.174 4.340 -0.000 0.000 0.262 47 R C -0.222 175.765 176.300 -0.523 0.000 1.150 47 R CA 1.282 57.332 56.100 -0.084 0.000 0.981 47 R CB -0.455 30.105 30.300 0.433 0.000 0.899 47 R HN 0.387 nan 8.270 nan 0.000 0.458 48 F N -1.495 118.463 119.950 0.014 0.000 2.569 48 F HA 0.488 5.015 4.527 -0.000 0.000 0.312 48 F C -0.363 175.451 175.800 0.023 0.000 1.109 48 F CA -0.975 56.989 58.000 -0.061 0.000 0.919 48 F CB 1.615 40.533 39.000 -0.137 0.000 1.211 48 F HN -0.256 nan 8.300 nan 0.000 0.446 49 I N 3.479 124.129 120.570 0.132 0.000 2.465 49 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 49 I C -1.056 175.154 176.117 0.156 0.000 1.014 49 I CA -1.034 60.348 61.300 0.138 0.000 1.093 49 I CB 2.030 40.077 38.000 0.078 0.000 1.267 49 I HN 0.196 nan 8.210 nan 0.000 0.431 50 V N 4.231 124.247 119.914 0.171 0.000 2.472 50 V HA 0.574 4.694 4.120 -0.000 0.000 0.290 50 V C 0.156 176.341 176.094 0.152 0.000 1.037 50 V CA -0.441 61.956 62.300 0.163 0.000 0.908 50 V CB 1.663 33.589 31.823 0.172 0.000 0.985 50 V HN 0.858 nan 8.190 nan 0.000 0.454 51 T N 2.772 117.401 114.554 0.126 0.000 2.893 51 T HA 0.637 4.987 4.350 -0.000 0.000 0.291 51 T C -3.038 171.701 174.700 0.065 0.000 1.028 51 T CA -2.306 59.856 62.100 0.104 0.000 0.995 51 T CB 2.393 71.301 68.868 0.066 0.000 1.051 51 T HN 0.470 nan 8.240 nan 0.000 0.470 52 P HA 0.259 nan 4.420 nan 0.000 0.280 52 P C -1.880 175.588 177.300 0.279 0.000 1.244 52 P CA -1.679 61.494 63.100 0.123 0.000 0.784 52 P CB 0.855 32.576 31.700 0.035 0.000 0.913 53 P HA -0.055 nan 4.420 nan 0.000 0.220 53 P C 0.209 177.638 177.300 0.215 0.000 1.148 53 P CA 1.209 64.431 63.100 0.202 0.000 0.803 53 P CB 0.352 32.136 31.700 0.140 0.000 0.782 54 L N -0.493 120.881 121.223 0.252 0.000 2.588 54 L HA 0.554 4.894 4.340 -0.000 0.000 0.263 54 L C -1.412 175.636 176.870 0.297 0.000 0.935 54 L CA -1.031 53.920 54.840 0.185 0.000 0.891 54 L CB 1.468 43.589 42.059 0.104 0.000 1.318 54 L HN -0.048 nan 8.230 nan 0.000 0.409 55 F N 2.961 122.951 119.950 0.067 0.000 2.773 55 F HA 0.964 5.491 4.527 -0.000 0.000 0.314 55 F C -1.239 174.602 175.800 0.069 0.000 1.160 55 F CA -0.556 57.480 58.000 0.060 0.000 0.920 55 F CB 0.863 39.896 39.000 0.054 0.000 1.323 55 F HN 0.646 nan 8.300 nan 0.000 0.457 56 A N 1.908 124.857 122.820 0.215 0.000 2.340 56 A HA 0.855 5.175 4.320 -0.000 0.000 0.331 56 A C -1.141 176.573 177.584 0.216 0.000 1.140 56 A CA -0.888 51.213 52.037 0.107 0.000 0.801 56 A CB 1.317 20.368 19.000 0.085 0.000 1.234 56 A HN 0.822 nan 8.150 nan 0.000 0.469 57 M N 2.627 122.323 119.600 0.160 0.000 2.006 57 M HA 0.241 4.721 4.480 -0.000 0.000 0.314 57 M C -0.788 175.607 176.300 0.158 0.000 0.926 57 M CA -0.044 55.373 55.300 0.195 0.000 0.906 57 M CB 1.390 34.114 32.600 0.207 0.000 1.422 57 M HN 0.585 nan 8.290 nan 0.000 0.397 58 K N 2.643 123.112 120.400 0.115 0.000 2.315 58 K HA 0.493 4.813 4.320 -0.000 0.000 0.291 58 K C 0.846 177.495 176.600 0.083 0.000 1.074 58 K CA 0.014 56.346 56.287 0.075 0.000 0.936 58 K CB 0.412 32.944 32.500 0.053 0.000 1.049 58 K HN 0.866 nan 8.250 nan 0.000 0.471 59 G N 3.196 112.051 108.800 0.091 0.000 2.641 59 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 59 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 59 G C -0.759 174.202 174.900 0.101 0.000 1.315 59 G CA -0.676 44.479 45.100 0.091 0.000 0.907 59 G HN 0.633 nan 8.290 nan 0.000 0.572 60 K N 0.932 121.378 120.400 0.077 0.000 2.430 60 K HA 0.243 4.563 4.320 -0.000 0.000 0.280 60 K C 0.424 177.064 176.600 0.066 0.000 1.063 60 K CA 0.619 56.946 56.287 0.067 0.000 1.071 60 K CB 0.285 32.814 32.500 0.049 0.000 0.899 60 K HN 0.394 nan 8.250 nan 0.000 0.473 61 K N 1.748 122.192 120.400 0.073 0.000 2.367 61 K HA 0.362 4.682 4.320 -0.000 0.000 0.272 61 K C -0.898 175.742 176.600 0.067 0.000 1.046 61 K CA -0.766 55.566 56.287 0.074 0.000 0.895 61 K CB 1.684 34.248 32.500 0.107 0.000 1.512 61 K HN 0.349 nan 8.250 nan 0.000 0.433 62 E N 1.776 122.014 120.200 0.062 0.000 2.850 62 E HA 0.200 4.550 4.350 -0.000 0.000 0.368 62 E C -1.435 175.189 176.600 0.040 0.000 1.116 62 E CA -0.055 56.376 56.400 0.051 0.000 0.787 62 E CB -0.006 29.713 29.700 0.032 0.000 1.561 62 E HN 0.630 nan 8.360 nan 0.000 0.381 63 N N -0.238 118.497 118.700 0.058 0.000 2.418 63 N HA 0.505 5.245 4.740 -0.000 0.000 0.283 63 N C -0.463 175.039 175.510 -0.013 0.000 1.267 63 N CA -0.271 52.774 53.050 -0.009 0.000 0.975 63 N CB 0.683 39.111 38.487 -0.097 0.000 1.167 63 N HN -0.000 nan 8.380 nan 0.000 0.581 64 T N 0.394 114.904 114.554 -0.074 0.000 2.841 64 T HA 0.442 4.792 4.350 -0.000 0.000 0.283 64 T C -0.504 174.167 174.700 -0.047 0.000 1.000 64 T CA -0.622 61.454 62.100 -0.040 0.000 0.977 64 T CB 0.624 69.469 68.868 -0.038 0.000 0.979 64 T HN 0.149 nan 8.240 nan 0.000 0.446 65 L N 2.952 124.185 121.223 0.017 0.000 2.309 65 L HA 0.599 4.939 4.340 -0.000 0.000 0.282 65 L C 0.122 177.021 176.870 0.048 0.000 1.036 65 L CA -0.872 53.998 54.840 0.050 0.000 0.806 65 L CB 1.321 43.439 42.059 0.098 0.000 1.220 65 L HN 0.434 nan 8.230 nan 0.000 0.429 66 R N 3.103 123.640 120.500 0.062 0.000 2.320 66 R HA 0.457 4.797 4.340 -0.000 0.000 0.319 66 R C -1.035 175.346 176.300 0.135 0.000 0.969 66 R CA -0.453 55.696 56.100 0.081 0.000 0.857 66 R CB 1.122 31.456 30.300 0.057 0.000 1.160 66 R HN 0.370 nan 8.270 nan 0.000 0.491 67 I N 4.107 124.790 120.570 0.189 0.000 2.416 67 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 67 I C -0.204 176.142 176.117 0.382 0.000 1.051 67 I CA 0.240 61.711 61.300 0.286 0.000 1.375 67 I CB 0.510 38.721 38.000 0.353 0.000 1.407 67 I HN 0.353 nan 8.210 nan 0.000 0.516 68 L N 5.271 126.652 121.223 0.263 0.000 2.313 68 L HA 0.396 4.736 4.340 -0.000 0.000 0.283 68 L C -0.168 176.681 176.870 -0.034 0.000 1.013 68 L CA -0.989 53.960 54.840 0.182 0.000 0.816 68 L CB 1.524 43.641 42.059 0.096 0.000 1.236 68 L HN 0.486 nan 8.230 nan 0.000 0.419 69 D N 2.213 122.560 120.400 -0.089 0.000 2.417 69 D HA 0.225 4.865 4.640 -0.000 0.000 0.250 69 D C 0.343 176.402 176.300 -0.402 0.000 1.166 69 D CA 0.257 53.956 54.000 -0.500 0.000 0.881 69 D CB 1.874 42.599 40.800 -0.125 0.000 1.164 69 D HN 0.669 nan 8.370 nan 0.000 0.467 70 A N 3.052 125.510 122.820 -0.604 0.000 2.312 70 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 70 A C 1.056 178.460 177.584 -0.300 0.000 1.256 70 A CA -0.117 51.718 52.037 -0.336 0.000 0.966 70 A CB 0.239 19.083 19.000 -0.259 0.000 1.053 70 A HN 0.499 nan 8.150 nan 0.000 0.510 71 T N 1.514 115.812 114.554 -0.427 0.000 3.176 71 T HA 0.143 4.493 4.350 -0.000 0.000 0.301 71 T C -0.199 174.383 174.700 -0.197 0.000 1.115 71 T CA -0.421 61.507 62.100 -0.286 0.000 1.027 71 T CB -1.420 67.251 68.868 -0.329 0.000 1.063 71 T HN 0.408 nan 8.240 nan 0.000 0.669 72 N N 5.075 123.703 118.700 -0.121 0.000 2.349 72 N HA -0.074 4.666 4.740 -0.000 0.000 0.296 72 N C 0.210 175.695 175.510 -0.042 0.000 1.304 72 N CA -0.317 52.694 53.050 -0.064 0.000 1.051 72 N CB -0.193 38.269 38.487 -0.043 0.000 1.466 72 N HN 0.630 nan 8.380 nan 0.000 0.487 73 N N 1.367 120.052 118.700 -0.024 0.000 2.701 73 N HA -0.234 4.506 4.740 -0.000 0.000 0.252 73 N C -0.118 175.387 175.510 -0.009 0.000 1.002 73 N CA 0.823 53.882 53.050 0.015 0.000 0.758 73 N CB -0.441 38.071 38.487 0.042 0.000 0.937 73 N HN 0.654 nan 8.380 nan 0.000 0.538 74 Q N -0.852 118.918 119.800 -0.051 0.000 2.246 74 Q HA 0.254 4.594 4.340 -0.000 0.000 0.202 74 Q C 0.189 176.168 176.000 -0.034 0.000 0.883 74 Q CA 0.225 56.005 55.803 -0.038 0.000 0.952 74 Q CB 0.718 29.426 28.738 -0.049 0.000 1.078 74 Q HN 0.481 nan 8.270 nan 0.000 0.493 75 L N 0.622 121.815 121.223 -0.050 0.000 2.313 75 L HA 0.484 4.824 4.340 -0.000 0.000 0.268 75 L C -2.211 174.696 176.870 0.061 0.000 1.010 75 L CA -2.500 52.324 54.840 -0.027 0.000 0.814 75 L CB 1.313 43.254 42.059 -0.196 0.000 1.304 75 L HN -0.162 nan 8.230 nan 0.000 0.441 76 P HA 0.002 nan 4.420 nan 0.000 0.263 76 P C -0.412 176.980 177.300 0.153 0.000 1.195 76 P CA 0.029 63.194 63.100 0.108 0.000 0.762 76 P CB 0.436 32.202 31.700 0.110 0.000 0.799 77 Q N 1.839 121.703 119.800 0.108 0.000 2.319 77 Q HA -0.012 4.328 4.340 -0.000 0.000 0.202 77 Q C 0.592 176.617 176.000 0.042 0.000 0.896 77 Q CA 0.591 56.454 55.803 0.099 0.000 0.942 77 Q CB 0.275 29.059 28.738 0.077 0.000 1.083 77 Q HN 0.593 nan 8.270 nan 0.000 0.510 78 D N -0.007 120.410 120.400 0.028 0.000 2.368 78 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 78 D C 0.444 176.717 176.300 -0.044 0.000 1.112 78 D CA -0.081 53.914 54.000 -0.009 0.000 0.834 78 D CB 0.435 41.232 40.800 -0.005 0.000 0.953 78 D HN 0.180 nan 8.370 nan 0.000 0.505 79 R N -1.538 118.942 120.500 -0.032 0.000 2.829 79 R HA 0.291 4.631 4.340 -0.000 0.000 0.284 79 R C -1.426 174.878 176.300 0.008 0.000 1.006 79 R CA -0.838 55.213 56.100 -0.082 0.000 0.844 79 R CB 0.485 30.749 30.300 -0.060 0.000 1.309 79 R HN -0.170 nan 8.270 nan 0.000 0.494 80 E N 0.859 121.060 120.200 0.002 0.000 2.373 80 E HA 0.313 4.663 4.350 -0.000 0.000 0.263 80 E C -0.733 176.115 176.600 0.412 0.000 1.073 80 E CA -0.291 56.227 56.400 0.198 0.000 0.894 80 E CB 1.453 31.284 29.700 0.219 0.000 1.008 80 E HN 0.387 nan 8.360 nan 0.000 0.420 81 S N 1.621 117.609 115.700 0.481 0.000 2.482 81 S HA 0.323 4.793 4.470 -0.000 0.000 0.303 81 S C -0.977 173.899 174.600 0.460 0.000 1.091 81 S CA -0.763 57.751 58.200 0.523 0.000 1.057 81 S CB 0.992 64.543 63.200 0.585 0.000 1.031 81 S HN 0.348 nan 8.310 nan 0.000 0.485 82 L N 3.781 125.122 121.223 0.197 0.000 2.305 82 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 82 L C -1.606 175.201 176.870 -0.106 0.000 1.085 82 L CA 0.319 54.999 54.840 -0.267 0.000 0.813 82 L CB -0.249 41.391 42.059 -0.698 0.000 1.157 82 L HN 0.488 nan 8.230 nan 0.000 0.436 83 F N 3.112 122.663 119.950 -0.665 0.000 2.620 83 F HA 0.590 5.117 4.527 -0.000 0.000 0.320 83 F C -1.163 174.158 175.800 -0.799 0.000 1.069 83 F CA -0.620 57.083 58.000 -0.496 0.000 0.953 83 F CB 1.565 40.319 39.000 -0.410 0.000 1.322 83 F HN 0.403 nan 8.300 nan 0.000 0.479 84 W N 2.704 123.968 121.300 -0.059 0.000 2.538 84 W HA 0.659 5.319 4.660 -0.000 0.000 0.322 84 W C -0.553 175.861 176.519 -0.174 0.000 1.028 84 W CA -0.548 56.710 57.345 -0.145 0.000 1.228 84 W CB 1.733 31.113 29.460 -0.134 0.000 1.356 84 W HN 0.188 nan 8.180 nan 0.000 0.452 85 M N 4.091 123.662 119.600 -0.049 0.000 2.157 85 M HA 0.376 4.856 4.480 -0.000 0.000 0.354 85 M C -1.091 175.040 176.300 -0.283 0.000 1.170 85 M CA -0.165 55.032 55.300 -0.171 0.000 1.060 85 M CB 0.623 33.129 32.600 -0.156 0.000 1.615 85 M HN 0.437 nan 8.290 nan 0.000 0.460 86 N N 3.310 121.630 118.700 -0.634 0.000 2.342 86 N HA 0.531 5.271 4.740 -0.000 0.000 0.293 86 N C -1.626 173.399 175.510 -0.809 0.000 1.026 86 N CA -0.561 51.960 53.050 -0.883 0.000 0.857 86 N CB 2.340 39.839 38.487 -1.646 0.000 1.256 86 N HN 0.324 nan 8.380 nan 0.000 0.484 87 V N 1.838 121.501 119.914 -0.420 0.000 2.376 87 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 87 V C -0.173 175.857 176.094 -0.107 0.000 1.015 87 V CA -0.816 61.364 62.300 -0.199 0.000 0.834 87 V CB 1.079 32.844 31.823 -0.097 0.000 1.001 87 V HN 0.602 nan 8.190 nan 0.000 0.428 88 K N 4.202 124.623 120.400 0.036 0.000 2.159 88 K HA 0.820 5.140 4.320 -0.000 0.000 0.266 88 K C -0.419 176.207 176.600 0.043 0.000 0.975 88 K CA -0.468 55.887 56.287 0.113 0.000 0.865 88 K CB 1.785 34.487 32.500 0.336 0.000 1.087 88 K HN 0.707 nan 8.250 nan 0.000 0.446 89 A N 6.394 129.216 122.820 0.004 0.000 2.256 89 A HA 0.416 4.736 4.320 -0.000 0.000 0.317 89 A C -0.428 177.229 177.584 0.122 0.000 1.318 89 A CA -0.898 51.128 52.037 -0.018 0.000 0.894 89 A CB 0.033 18.895 19.000 -0.231 0.000 1.165 89 A HN 0.781 nan 8.150 nan 0.000 0.525 90 I N 5.157 125.813 120.570 0.142 0.000 2.325 90 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 90 I C -2.034 174.180 176.117 0.162 0.000 1.019 90 I CA -1.964 59.416 61.300 0.132 0.000 1.302 90 I CB 1.751 39.787 38.000 0.060 0.000 1.401 90 I HN 0.458 nan 8.210 nan 0.000 0.485 91 P HA 0.179 nan 4.420 nan 0.000 0.284 91 P C -0.415 176.841 177.300 -0.073 0.000 1.253 91 P CA -0.328 62.737 63.100 -0.057 0.000 0.800 91 P CB 1.315 33.010 31.700 -0.009 0.000 0.961 92 S N 2.503 118.124 115.700 -0.131 0.000 2.589 92 S HA 0.202 4.672 4.470 -0.000 0.000 0.265 92 S C 0.615 175.178 174.600 -0.062 0.000 1.342 92 S CA -0.404 57.747 58.200 -0.081 0.000 1.005 92 S CB 0.090 63.237 63.200 -0.088 0.000 0.909 92 S HN 0.537 nan 8.310 nan 0.000 0.555 93 M N 2.334 121.910 119.600 -0.040 0.000 2.249 93 M HA 0.148 4.628 4.480 -0.000 0.000 0.351 93 M C -0.643 175.637 176.300 -0.032 0.000 1.180 93 M CA -0.361 54.921 55.300 -0.030 0.000 1.127 93 M CB 0.758 33.345 32.600 -0.020 0.000 1.546 93 M HN 0.507 nan 8.290 nan 0.000 0.461 94 D N 3.761 124.144 120.400 -0.028 0.000 2.422 94 D HA 0.137 4.777 4.640 -0.000 0.000 0.227 94 D C 0.357 176.646 176.300 -0.018 0.000 1.190 94 D CA 0.033 54.018 54.000 -0.025 0.000 0.905 94 D CB 0.654 41.440 40.800 -0.023 0.000 1.034 94 D HN 0.484 nan 8.370 nan 0.000 0.507 95 K N 0.880 121.269 120.400 -0.018 0.000 2.520 95 K HA -0.131 4.189 4.320 -0.000 0.000 0.197 95 K C 1.857 178.450 176.600 -0.011 0.000 1.044 95 K CA 0.996 57.275 56.287 -0.013 0.000 0.938 95 K CB 0.031 32.524 32.500 -0.013 0.000 0.767 95 K HN 0.382 nan 8.250 nan 0.000 0.481 96 S N 0.149 115.842 115.700 -0.012 0.000 2.404 96 S HA 0.008 4.478 4.470 -0.000 0.000 0.223 96 S C 1.074 175.669 174.600 -0.008 0.000 1.040 96 S CA 0.191 58.385 58.200 -0.009 0.000 0.957 96 S CB 0.085 63.280 63.200 -0.010 0.000 0.826 96 S HN 0.027 nan 8.310 nan 0.000 0.491 97 K N 1.940 122.335 120.400 -0.009 0.000 3.165 97 K HA 0.266 4.586 4.320 -0.000 0.000 0.270 97 K C 0.754 177.350 176.600 -0.007 0.000 1.111 97 K CA -0.224 56.059 56.287 -0.007 0.000 1.216 97 K CB -0.075 32.421 32.500 -0.007 0.000 1.229 97 K HN 0.331 nan 8.250 nan 0.000 0.435 98 L N 0.964 122.183 121.223 -0.006 0.000 2.023 98 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 98 L C 1.940 178.807 176.870 -0.005 0.000 1.073 98 L CA 2.021 56.857 54.840 -0.006 0.000 0.745 98 L CB -0.723 41.333 42.059 -0.006 0.000 0.900 98 L HN 0.324 nan 8.230 nan 0.000 0.435 99 T N -3.122 111.429 114.554 -0.004 0.000 3.252 99 T HA 0.099 4.449 4.350 -0.000 0.000 0.250 99 T C 0.502 175.201 174.700 -0.003 0.000 1.123 99 T CA -0.193 61.905 62.100 -0.004 0.000 1.006 99 T CB -0.183 68.683 68.868 -0.003 0.000 0.992 99 T HN 0.288 nan 8.240 nan 0.000 0.547 100 E N 1.374 121.572 120.200 -0.003 0.000 2.222 100 E HA 0.401 4.751 4.350 -0.000 0.000 0.267 100 E C -0.682 175.917 176.600 -0.003 0.000 0.963 100 E CA -1.108 55.291 56.400 -0.003 0.000 0.837 100 E CB 0.706 30.404 29.700 -0.003 0.000 1.183 100 E HN 0.094 nan 8.360 nan 0.000 0.403 101 N N 1.529 120.228 118.700 -0.002 0.000 2.444 101 N HA 0.189 4.928 4.740 -0.000 0.000 0.271 101 N C -0.621 174.888 175.510 -0.001 0.000 1.069 101 N CA 0.020 53.069 53.050 -0.001 0.000 0.965 101 N CB 1.262 39.749 38.487 -0.001 0.000 1.092 101 N HN 0.524 nan 8.380 nan 0.000 0.476 102 T N -1.114 113.440 114.554 -0.001 0.000 2.865 102 T HA 0.691 5.041 4.350 -0.000 0.000 0.294 102 T C -1.189 173.512 174.700 0.001 0.000 1.119 102 T CA -0.848 61.252 62.100 0.000 0.000 1.007 102 T CB 1.370 70.237 68.868 -0.001 0.000 1.225 102 T HN 0.185 nan 8.240 nan 0.000 0.515 103 L N 1.177 122.402 121.223 0.003 0.000 2.518 103 L HA 0.505 4.845 4.340 -0.000 0.000 0.262 103 L C -0.674 176.202 176.870 0.009 0.000 0.982 103 L CA -0.213 54.631 54.840 0.006 0.000 0.873 103 L CB 1.715 43.778 42.059 0.006 0.000 1.198 103 L HN 0.883 nan 8.230 nan 0.000 0.427 104 Q N 3.837 123.643 119.800 0.010 0.000 2.278 104 Q HA 0.556 4.896 4.340 -0.000 0.000 0.257 104 Q C -0.993 175.022 176.000 0.024 0.000 0.928 104 Q CA -0.502 55.310 55.803 0.016 0.000 0.932 104 Q CB 1.431 30.176 28.738 0.012 0.000 1.221 104 Q HN 0.687 nan 8.270 nan 0.000 0.434 105 L N 1.411 122.655 121.223 0.034 0.000 2.416 105 L HA 0.724 5.064 4.340 -0.000 0.000 0.262 105 L C -0.311 176.594 176.870 0.059 0.000 1.093 105 L CA -0.764 54.100 54.840 0.040 0.000 0.801 105 L CB 1.358 43.439 42.059 0.037 0.000 1.191 105 L HN 0.646 nan 8.230 nan 0.000 0.459 106 A N 2.381 125.235 122.820 0.056 0.000 2.569 106 A HA 0.562 4.882 4.320 -0.000 0.000 0.282 106 A C -0.927 176.687 177.584 0.051 0.000 1.165 106 A CA -0.467 51.612 52.037 0.070 0.000 0.747 106 A CB 0.519 19.561 19.000 0.069 0.000 1.215 106 A HN 0.385 nan 8.150 nan 0.000 0.431 107 I N 2.040 122.629 120.570 0.031 0.000 2.634 107 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 107 I C 0.102 176.215 176.117 -0.006 0.000 1.124 107 I CA 0.194 61.494 61.300 -0.000 0.000 1.417 107 I CB 0.641 38.620 38.000 -0.035 0.000 1.396 107 I HN 0.501 nan 8.210 nan 0.000 0.571 108 I N 4.270 124.837 120.570 -0.006 0.000 2.607 108 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 108 I C -0.604 175.483 176.117 -0.050 0.000 1.129 108 I CA -0.411 60.877 61.300 -0.019 0.000 1.042 108 I CB 1.910 39.928 38.000 0.031 0.000 1.242 108 I HN 0.384 nan 8.210 nan 0.000 0.421 109 S N 5.244 120.897 115.700 -0.078 0.000 2.480 109 S HA 0.520 4.990 4.470 -0.000 0.000 0.286 109 S C -0.294 174.249 174.600 -0.096 0.000 1.180 109 S CA -0.640 57.519 58.200 -0.069 0.000 1.075 109 S CB 1.217 64.380 63.200 -0.061 0.000 0.996 109 S HN 0.588 nan 8.310 nan 0.000 0.487 110 R N 3.689 124.158 120.500 -0.053 0.000 2.371 110 R HA 0.569 4.909 4.340 -0.000 0.000 0.312 110 R C -0.750 175.605 176.300 0.092 0.000 0.980 110 R CA -0.538 55.549 56.100 -0.021 0.000 0.867 110 R CB 0.233 30.511 30.300 -0.038 0.000 1.163 110 R HN 0.804 nan 8.270 nan 0.000 0.492 111 I N 0.482 121.086 120.570 0.057 0.000 2.603 111 I HA 0.507 4.677 4.170 -0.000 0.000 0.300 111 I C -0.649 175.393 176.117 -0.124 0.000 1.017 111 I CA -1.286 60.025 61.300 0.020 0.000 1.098 111 I CB 2.201 40.173 38.000 -0.047 0.000 1.279 111 I HN 0.460 nan 8.210 nan 0.000 0.437 112 K N 4.168 124.349 120.400 -0.364 0.000 2.355 112 K HA 0.402 4.722 4.320 -0.000 0.000 0.270 112 K C -0.896 175.254 176.600 -0.749 0.000 1.003 112 K CA -0.492 55.231 56.287 -0.939 0.000 0.957 112 K CB 1.063 32.870 32.500 -1.154 0.000 0.939 112 K HN 0.490 nan 8.250 nan 0.000 0.482 113 L N 2.971 123.665 121.223 -0.881 0.000 2.404 113 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 113 L C -1.829 174.627 176.870 -0.690 0.000 0.980 113 L CA -0.528 53.940 54.840 -0.620 0.000 0.836 113 L CB 0.825 42.578 42.059 -0.510 0.000 1.238 113 L HN 0.426 nan 8.230 nan 0.000 0.408 114 Y N 4.196 124.336 120.300 -0.268 0.000 2.342 114 Y HA 0.402 4.952 4.550 -0.000 0.000 0.334 114 Y C -0.775 175.061 175.900 -0.108 0.000 1.067 114 Y CA -0.241 57.749 58.100 -0.183 0.000 1.128 114 Y CB 1.409 39.803 38.460 -0.111 0.000 1.200 114 Y HN 0.568 nan 8.280 nan 0.000 0.464 115 Y N 4.281 124.562 120.300 -0.031 0.000 2.383 115 Y HA 0.422 4.972 4.550 -0.000 0.000 0.344 115 Y C -0.157 175.782 175.900 0.065 0.000 0.986 115 Y CA -0.991 57.094 58.100 -0.025 0.000 1.175 115 Y CB 0.489 38.890 38.460 -0.098 0.000 1.152 115 Y HN 0.581 nan 8.280 nan 0.000 0.511 116 R N 8.523 128.808 120.500 -0.359 0.000 2.287 116 R HA 0.401 4.741 4.340 -0.000 0.000 0.316 116 R C -2.801 173.266 176.300 -0.388 0.000 1.050 116 R CA -2.207 53.720 56.100 -0.288 0.000 0.983 116 R CB 0.629 30.847 30.300 -0.137 0.000 1.140 116 R HN 0.465 nan 8.270 nan 0.000 0.528 117 P HA -0.115 nan 4.420 nan 0.000 0.257 117 P C 0.178 177.396 177.300 -0.136 0.000 1.162 117 P CA 0.458 63.448 63.100 -0.183 0.000 0.762 117 P CB 0.907 32.574 31.700 -0.054 0.000 0.753 118 A N 4.845 127.602 122.820 -0.106 0.000 2.054 118 A HA -0.231 4.089 4.320 -0.000 0.000 0.223 118 A C 0.746 178.309 177.584 -0.036 0.000 1.169 118 A CA 1.633 53.632 52.037 -0.062 0.000 0.655 118 A CB -0.602 18.378 19.000 -0.034 0.000 0.812 118 A HN 0.520 nan 8.150 nan 0.000 0.462 119 K N -0.365 120.017 120.400 -0.030 0.000 2.425 119 K HA 0.686 5.006 4.320 -0.000 0.000 0.259 119 K C -1.436 175.150 176.600 -0.023 0.000 0.978 119 K CA -0.060 56.218 56.287 -0.015 0.000 0.883 119 K CB 1.420 33.916 32.500 -0.005 0.000 1.110 119 K HN 0.250 nan 8.250 nan 0.000 0.436 120 L N 1.621 122.838 121.223 -0.011 0.000 2.445 120 L HA 0.460 4.800 4.340 -0.000 0.000 0.262 120 L C 0.595 177.486 176.870 0.034 0.000 0.974 120 L CA -0.636 54.198 54.840 -0.010 0.000 0.822 120 L CB 1.999 44.028 42.059 -0.050 0.000 1.339 120 L HN 0.707 nan 8.230 nan 0.000 0.409 121 A N 2.653 125.494 122.820 0.036 0.000 1.833 121 A HA 0.070 4.389 4.320 -0.000 0.000 0.215 121 A C 0.708 178.336 177.584 0.073 0.000 1.275 121 A CA 0.484 52.547 52.037 0.044 0.000 0.602 121 A CB -0.458 18.560 19.000 0.031 0.000 0.929 121 A HN 0.584 nan 8.150 nan 0.000 0.462 122 L N 2.611 123.889 121.223 0.092 0.000 2.737 122 L HA 0.066 4.406 4.340 -0.000 0.000 0.275 122 L C -1.992 174.952 176.870 0.124 0.000 1.179 122 L CA -0.867 54.032 54.840 0.098 0.000 0.970 122 L CB 0.086 42.214 42.059 0.115 0.000 1.268 122 L HN 0.278 nan 8.230 nan 0.000 0.485 123 P HA 0.094 nan 4.420 nan 0.000 0.271 123 P C -2.179 174.986 177.300 -0.225 0.000 1.220 123 P CA -1.400 61.687 63.100 -0.023 0.000 0.768 123 P CB 0.550 32.237 31.700 -0.022 0.000 0.848 124 P HA -0.262 nan 4.420 nan 0.000 0.218 124 P C 0.965 178.000 177.300 -0.441 0.000 1.154 124 P CA 1.864 64.467 63.100 -0.827 0.000 0.872 124 P CB -0.206 31.169 31.700 -0.540 0.000 0.790 125 D N -0.597 119.664 120.400 -0.231 0.000 2.350 125 D HA -0.174 4.466 4.640 -0.000 0.000 0.216 125 D C 1.507 177.736 176.300 -0.119 0.000 0.968 125 D CA 0.666 54.585 54.000 -0.136 0.000 0.894 125 D CB -0.940 39.822 40.800 -0.063 0.000 0.909 125 D HN 0.334 nan 8.370 nan 0.000 0.520 126 Q N -0.342 119.374 119.800 -0.140 0.000 2.341 126 Q HA 0.473 4.813 4.340 -0.000 0.000 0.325 126 Q C 0.223 176.163 176.000 -0.100 0.000 0.920 126 Q CA -0.299 55.450 55.803 -0.090 0.000 1.065 126 Q CB 0.377 29.081 28.738 -0.057 0.000 1.218 126 Q HN 0.264 nan 8.270 nan 0.000 0.434 127 A N -0.624 122.111 122.820 -0.142 0.000 2.074 127 A HA 0.360 4.680 4.320 -0.000 0.000 0.200 127 A C 1.753 179.315 177.584 -0.037 0.000 1.335 127 A CA 0.654 52.625 52.037 -0.111 0.000 0.922 127 A CB -0.047 18.819 19.000 -0.223 0.000 0.972 127 A HN 0.419 nan 8.150 nan 0.000 0.475 128 A N 1.008 123.816 122.820 -0.019 0.000 2.259 128 A HA -0.009 4.311 4.320 -0.000 0.000 0.212 128 A C 1.541 179.227 177.584 0.170 0.000 1.178 128 A CA 1.463 53.552 52.037 0.086 0.000 0.734 128 A CB -0.668 18.387 19.000 0.092 0.000 0.774 128 A HN 0.780 nan 8.150 nan 0.000 0.481 129 E N -1.072 119.185 120.200 0.096 0.000 2.372 129 E HA 0.052 4.401 4.350 -0.000 0.000 0.201 129 E C 1.025 177.687 176.600 0.103 0.000 0.938 129 E CA -0.132 56.340 56.400 0.120 0.000 0.944 129 E CB -0.107 29.627 29.700 0.058 0.000 0.937 129 E HN 0.234 nan 8.360 nan 0.000 0.495 130 K N 1.092 121.521 120.400 0.048 0.000 2.555 130 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 130 K C 0.396 176.987 176.600 -0.015 0.000 1.032 130 K CA 0.010 56.308 56.287 0.018 0.000 1.004 130 K CB -0.184 32.316 32.500 -0.000 0.000 0.804 130 K HN 0.188 nan 8.250 nan 0.000 0.496 131 L N 2.539 123.755 121.223 -0.011 0.000 2.515 131 L HA 0.038 4.378 4.340 -0.000 0.000 0.281 131 L C 0.147 176.899 176.870 -0.196 0.000 1.131 131 L CA 0.361 55.094 54.840 -0.178 0.000 0.905 131 L CB -0.193 41.697 42.059 -0.282 0.000 1.246 131 L HN -0.010 nan 8.230 nan 0.000 0.463 132 R N 3.360 123.702 120.500 -0.264 0.000 2.606 132 R HA 0.661 5.001 4.340 -0.000 0.000 0.249 132 R C -0.900 175.121 176.300 -0.465 0.000 1.127 132 R CA -0.589 55.437 56.100 -0.123 0.000 1.133 132 R CB 0.988 31.268 30.300 -0.034 0.000 1.243 132 R HN 0.423 nan 8.270 nan 0.000 0.558 133 F N -0.840 119.087 119.950 -0.040 0.000 2.790 133 F HA 0.575 5.102 4.527 -0.000 0.000 0.337 133 F C -0.280 175.506 175.800 -0.023 0.000 1.163 133 F CA -0.879 57.097 58.000 -0.040 0.000 0.997 133 F CB 1.280 40.258 39.000 -0.035 0.000 1.437 133 F HN 0.212 nan 8.300 nan 0.000 0.512 134 R N 1.302 121.929 120.500 0.210 0.000 3.008 134 R HA 0.340 4.680 4.340 -0.000 0.000 0.284 134 R C -1.644 174.715 176.300 0.098 0.000 1.187 134 R CA -0.637 55.527 56.100 0.107 0.000 1.139 134 R CB 1.218 31.548 30.300 0.049 0.000 1.273 134 R HN 0.921 nan 8.270 nan 0.000 0.410 135 R N 1.645 122.191 120.500 0.076 0.000 2.719 135 R HA 0.828 5.168 4.340 -0.000 0.000 0.233 135 R C -0.679 175.642 176.300 0.035 0.000 1.257 135 R CA -0.913 55.221 56.100 0.055 0.000 1.109 135 R CB 1.473 31.797 30.300 0.040 0.000 1.447 135 R HN 0.413 nan 8.270 nan 0.000 0.537 136 S N -2.350 113.367 115.700 0.028 0.000 2.656 136 S HA 0.348 4.818 4.470 -0.000 0.000 0.265 136 S C -0.832 173.779 174.600 0.017 0.000 1.110 136 S CA -0.268 57.944 58.200 0.020 0.000 0.821 136 S CB 1.220 64.432 63.200 0.020 0.000 1.099 136 S HN 0.739 nan 8.310 nan 0.000 0.471 137 A N 0.628 123.456 122.820 0.013 0.000 2.281 137 A HA 0.288 4.608 4.320 -0.000 0.000 0.231 137 A C 0.722 178.314 177.584 0.013 0.000 1.317 137 A CA 1.296 53.340 52.037 0.011 0.000 0.959 137 A CB -1.367 17.639 19.000 0.009 0.000 0.900 137 A HN 0.763 nan 8.150 nan 0.000 0.497 138 N N -3.350 115.360 118.700 0.016 0.000 2.584 138 N HA 0.032 4.772 4.740 -0.000 0.000 0.318 138 N C 0.021 175.544 175.510 0.022 0.000 0.669 138 N CA 0.341 53.401 53.050 0.017 0.000 1.248 138 N CB 0.168 38.663 38.487 0.014 0.000 1.659 138 N HN -0.023 nan 8.380 nan 0.000 1.460 139 S N 0.084 115.798 115.700 0.023 0.000 2.585 139 S HA 0.537 5.006 4.470 -0.000 0.000 0.277 139 S C -0.598 174.027 174.600 0.042 0.000 1.241 139 S CA -0.681 57.537 58.200 0.029 0.000 1.041 139 S CB 1.050 64.264 63.200 0.023 0.000 0.987 139 S HN 0.344 nan 8.310 nan 0.000 0.512 140 L N 3.051 124.308 121.223 0.055 0.000 2.511 140 L HA 0.265 4.605 4.340 -0.000 0.000 0.252 140 L C -0.661 176.265 176.870 0.092 0.000 1.542 140 L CA -0.362 54.535 54.840 0.095 0.000 0.822 140 L CB 0.276 42.399 42.059 0.106 0.000 1.050 140 L HN 0.620 nan 8.230 nan 0.000 0.516 141 T N 3.209 117.794 114.554 0.052 0.000 2.751 141 T HA 0.164 4.514 4.350 -0.000 0.000 0.279 141 T C 0.636 175.292 174.700 -0.072 0.000 0.941 141 T CA -0.100 61.999 62.100 -0.002 0.000 1.192 141 T CB 0.058 68.919 68.868 -0.011 0.000 0.883 141 T HN 0.243 nan 8.240 nan 0.000 0.534 142 L N 3.644 124.783 121.223 -0.139 0.000 2.464 142 L HA 0.478 4.818 4.340 -0.000 0.000 0.264 142 L C 0.560 177.254 176.870 -0.292 0.000 1.199 142 L CA -0.068 54.559 54.840 -0.354 0.000 0.818 142 L CB 0.488 42.369 42.059 -0.297 0.000 1.102 142 L HN 0.707 nan 8.230 nan 0.000 0.473 143 I N 2.269 122.613 120.570 -0.376 0.000 2.598 143 I HA 0.182 4.352 4.170 -0.000 0.000 0.277 143 I C -0.932 175.050 176.117 -0.225 0.000 1.179 143 I CA -0.394 60.763 61.300 -0.239 0.000 1.081 143 I CB 1.172 39.066 38.000 -0.175 0.000 1.272 143 I HN 0.576 nan 8.210 nan 0.000 0.471 144 N N 9.696 128.284 118.700 -0.187 0.000 2.420 144 N HA 0.433 5.173 4.740 -0.000 0.000 0.249 144 N C -2.022 173.423 175.510 -0.109 0.000 1.033 144 N CA -2.304 50.657 53.050 -0.149 0.000 0.944 144 N CB 1.332 39.730 38.487 -0.148 0.000 1.113 144 N HN 0.364 nan 8.380 nan 0.000 0.502 145 P HA 0.034 nan 4.420 nan 0.000 0.251 145 P C 0.148 177.430 177.300 -0.030 0.000 1.223 145 P CA 0.251 63.319 63.100 -0.054 0.000 0.796 145 P CB 0.063 31.738 31.700 -0.042 0.000 1.068 146 T N -1.980 112.567 114.554 -0.012 0.000 2.788 146 T HA 0.284 4.634 4.350 -0.000 0.000 0.280 146 T C -1.762 172.948 174.700 0.016 0.000 0.984 146 T CA -1.692 60.440 62.100 0.053 0.000 0.972 146 T CB 0.749 69.699 68.868 0.136 0.000 1.039 146 T HN -0.116 nan 8.240 nan 0.000 0.530 147 P HA 0.186 nan 4.420 nan 0.000 0.257 147 P C -0.814 176.264 177.300 -0.370 0.000 1.281 147 P CA -0.044 62.929 63.100 -0.212 0.000 0.826 147 P CB -0.194 31.327 31.700 -0.299 0.000 1.237 148 Y N -1.049 119.184 120.300 -0.111 0.000 2.496 148 Y HA 0.397 4.947 4.550 -0.000 0.000 0.331 148 Y C 0.549 176.338 175.900 -0.186 0.000 1.140 148 Y CA -1.344 56.675 58.100 -0.135 0.000 1.166 148 Y CB 0.326 38.697 38.460 -0.149 0.000 1.249 148 Y HN -0.232 nan 8.280 nan 0.000 0.479 149 Y N 2.229 122.428 120.300 -0.168 0.000 2.452 149 Y HA 0.273 4.823 4.550 -0.000 0.000 0.348 149 Y C -0.240 175.575 175.900 -0.142 0.000 0.985 149 Y CA -0.142 57.858 58.100 -0.167 0.000 1.214 149 Y CB 0.188 38.514 38.460 -0.224 0.000 1.136 149 Y HN 0.284 nan 8.280 nan 0.000 0.523 150 L N 4.520 125.760 121.223 0.028 0.000 2.313 150 L HA 0.244 4.584 4.340 -0.000 0.000 0.282 150 L C 0.332 177.252 176.870 0.084 0.000 1.092 150 L CA -0.195 54.660 54.840 0.025 0.000 0.831 150 L CB 0.523 42.566 42.059 -0.027 0.000 1.159 150 L HN 0.542 nan 8.230 nan 0.000 0.442 151 T N 3.080 117.692 114.554 0.097 0.000 3.477 151 T HA 0.204 4.554 4.350 -0.000 0.000 0.347 151 T C 0.322 175.090 174.700 0.113 0.000 1.567 151 T CA -0.322 61.855 62.100 0.128 0.000 1.169 151 T CB 0.128 69.080 68.868 0.140 0.000 1.196 151 T HN 0.204 nan 8.240 nan 0.000 0.768 152 V N 3.396 123.369 119.914 0.098 0.000 2.585 152 V HA 0.381 4.501 4.120 -0.000 0.000 0.296 152 V C 0.846 177.020 176.094 0.134 0.000 1.035 152 V CA 0.255 62.625 62.300 0.117 0.000 1.084 152 V CB 1.022 32.869 31.823 0.039 0.000 0.953 152 V HN 0.776 nan 8.190 nan 0.000 0.483 153 T N 2.869 117.524 114.554 0.168 0.000 2.843 153 T HA 0.413 4.763 4.350 -0.000 0.000 0.302 153 T C -0.104 174.682 174.700 0.143 0.000 1.232 153 T CA -0.307 61.873 62.100 0.134 0.000 1.009 153 T CB 1.426 70.358 68.868 0.106 0.000 1.254 153 T HN 0.869 nan 8.240 nan 0.000 0.504 154 E N 0.051 120.315 120.200 0.106 0.000 2.722 154 E HA -0.191 4.159 4.350 -0.000 0.000 0.265 154 E C -0.567 176.105 176.600 0.119 0.000 1.081 154 E CA 0.231 56.685 56.400 0.090 0.000 0.781 154 E CB -1.151 28.590 29.700 0.069 0.000 1.372 154 E HN 0.466 nan 8.360 nan 0.000 0.423 155 L N 2.126 123.436 121.223 0.145 0.000 2.385 155 L HA 0.145 4.485 4.340 -0.000 0.000 0.281 155 L C -0.100 176.832 176.870 0.103 0.000 1.106 155 L CA 0.211 55.154 54.840 0.172 0.000 0.856 155 L CB 0.325 42.490 42.059 0.177 0.000 1.186 155 L HN -0.002 nan 8.230 nan 0.000 0.453 156 N N 4.309 123.055 118.700 0.077 0.000 2.319 156 N HA 0.415 5.155 4.740 -0.000 0.000 0.305 156 N C -0.222 175.290 175.510 0.004 0.000 1.103 156 N CA -0.280 52.791 53.050 0.036 0.000 0.815 156 N CB 1.961 40.462 38.487 0.024 0.000 1.288 156 N HN 0.602 nan 8.380 nan 0.000 0.493 157 A N 0.527 123.345 122.820 -0.003 0.000 2.503 157 A HA 0.443 4.763 4.320 -0.000 0.000 0.263 157 A C 1.442 179.008 177.584 -0.030 0.000 1.360 157 A CA 0.531 52.552 52.037 -0.027 0.000 0.969 157 A CB -1.188 17.806 19.000 -0.011 0.000 1.000 157 A HN 0.983 nan 8.150 nan 0.000 0.530 158 G N -0.346 108.439 108.800 -0.025 0.000 5.229 158 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.250 158 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.250 158 G C 1.427 176.320 174.900 -0.012 0.000 1.380 158 G CA 1.245 46.331 45.100 -0.022 0.000 0.933 158 G HN 0.644 nan 8.290 nan 0.000 0.731 159 T N 2.147 116.694 114.554 -0.011 0.000 2.472 159 T HA 0.112 4.462 4.350 -0.000 0.000 0.249 159 T C 1.374 176.074 174.700 -0.000 0.000 1.205 159 T CA 1.650 63.747 62.100 -0.006 0.000 1.268 159 T CB -0.173 68.692 68.868 -0.005 0.000 0.872 159 T HN 0.642 nan 8.240 nan 0.000 0.393 160 R N 0.977 121.478 120.500 0.002 0.000 2.679 160 R HA 0.424 4.764 4.340 -0.000 0.000 0.269 160 R C -0.031 176.277 176.300 0.012 0.000 1.076 160 R CA -0.114 55.990 56.100 0.008 0.000 1.160 160 R CB 0.233 30.539 30.300 0.009 0.000 1.054 160 R HN 0.206 nan 8.270 nan 0.000 0.507 161 V N 3.354 123.278 119.914 0.017 0.000 3.709 161 V HA 0.540 4.660 4.120 -0.000 0.000 0.276 161 V C 0.024 176.137 176.094 0.032 0.000 0.967 161 V CA -0.266 62.049 62.300 0.026 0.000 0.944 161 V CB 0.618 32.457 31.823 0.026 0.000 1.243 161 V HN 0.696 nan 8.190 nan 0.000 0.413 162 L N -0.635 120.614 121.223 0.042 0.000 2.828 162 L HA 0.478 4.818 4.340 -0.000 0.000 0.264 162 L C -1.465 175.435 176.870 0.051 0.000 1.106 162 L CA -0.869 53.999 54.840 0.047 0.000 0.955 162 L CB 1.783 43.876 42.059 0.057 0.000 1.558 162 L HN 0.503 nan 8.230 nan 0.000 0.386 163 E N 1.273 121.504 120.200 0.052 0.000 2.229 163 E HA 0.220 4.570 4.350 -0.000 0.000 0.283 163 E C -0.488 176.149 176.600 0.063 0.000 1.030 163 E CA -0.195 56.235 56.400 0.051 0.000 0.836 163 E CB 0.501 30.227 29.700 0.043 0.000 1.068 163 E HN 0.268 nan 8.360 nan 0.000 0.401 164 N N 1.754 120.493 118.700 0.066 0.000 2.237 164 N HA 0.189 4.929 4.740 -0.000 0.000 0.222 164 N C -0.758 174.797 175.510 0.076 0.000 1.311 164 N CA 0.830 53.927 53.050 0.078 0.000 0.880 164 N CB 0.495 39.030 38.487 0.079 0.000 1.106 164 N HN 0.519 nan 8.380 nan 0.000 0.435 165 A N -0.031 122.838 122.820 0.082 0.000 2.594 165 A HA 0.531 4.851 4.320 -0.000 0.000 0.295 165 A C -1.627 176.016 177.584 0.099 0.000 1.071 165 A CA -0.575 51.508 52.037 0.076 0.000 0.685 165 A CB 1.278 20.304 19.000 0.044 0.000 1.285 165 A HN 0.430 nan 8.150 nan 0.000 0.405 166 L N 2.161 123.457 121.223 0.122 0.000 2.366 166 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 166 L C -1.152 175.809 176.870 0.151 0.000 1.010 166 L CA -0.349 54.602 54.840 0.185 0.000 0.879 166 L CB 1.112 43.329 42.059 0.263 0.000 1.228 166 L HN 0.406 nan 8.230 nan 0.000 0.439 167 V N 7.377 127.331 119.914 0.068 0.000 2.353 167 V HA 0.371 4.491 4.120 -0.000 0.000 0.264 167 V C -1.768 174.253 176.094 -0.121 0.000 1.049 167 V CA -1.366 60.917 62.300 -0.029 0.000 0.896 167 V CB 0.452 32.214 31.823 -0.103 0.000 1.025 167 V HN 0.635 nan 8.190 nan 0.000 0.475 168 P HA 0.124 nan 4.420 nan 0.000 0.268 168 P C -2.701 174.302 177.300 -0.496 0.000 1.208 168 P CA -1.322 61.415 63.100 -0.606 0.000 0.777 168 P CB -0.130 31.394 31.700 -0.294 0.000 0.875 169 P HA 0.026 nan 4.420 nan 0.000 0.264 169 P C 0.578 177.759 177.300 -0.198 0.000 1.183 169 P CA 0.738 63.645 63.100 -0.322 0.000 0.763 169 P CB -0.215 31.311 31.700 -0.291 0.000 0.807 170 M N -0.010 119.510 119.600 -0.134 0.000 2.253 170 M HA -0.218 4.262 4.480 -0.000 0.000 0.199 170 M C 0.516 176.759 176.300 -0.095 0.000 0.342 170 M CA 1.028 56.270 55.300 -0.095 0.000 0.417 170 M CB -2.353 30.203 32.600 -0.073 0.000 1.338 170 M HN 0.593 nan 8.290 nan 0.000 0.920 171 G N -0.181 108.549 108.800 -0.117 0.000 2.727 171 G HA2 0.764 4.724 3.960 -0.000 0.000 0.289 171 G HA3 0.764 4.724 3.960 -0.000 0.000 0.289 171 G C -1.090 173.748 174.900 -0.103 0.000 1.418 171 G CA -0.793 44.248 45.100 -0.097 0.000 0.818 171 G HN 0.349 nan 8.290 nan 0.000 0.486 172 E N -0.936 119.216 120.200 -0.081 0.000 2.396 172 E HA 0.773 5.123 4.350 -0.000 0.000 0.251 172 E C -1.183 175.380 176.600 -0.062 0.000 0.949 172 E CA -1.009 55.340 56.400 -0.085 0.000 0.834 172 E CB 2.096 31.755 29.700 -0.069 0.000 1.309 172 E HN 0.287 nan 8.360 nan 0.000 0.405 173 S N 0.729 116.394 115.700 -0.059 0.000 2.550 173 S HA 0.163 4.633 4.470 -0.000 0.000 0.274 173 S C -0.735 173.851 174.600 -0.023 0.000 1.110 173 S CA -0.836 57.348 58.200 -0.027 0.000 1.013 173 S CB 1.230 64.419 63.200 -0.018 0.000 1.152 173 S HN 0.615 nan 8.310 nan 0.000 0.450 174 T N 0.031 114.583 114.554 -0.004 0.000 2.882 174 T HA 0.792 5.142 4.350 -0.000 0.000 0.287 174 T C -0.105 174.607 174.700 0.019 0.000 1.014 174 T CA -0.556 61.547 62.100 0.006 0.000 1.049 174 T CB 0.773 69.646 68.868 0.009 0.000 1.001 174 T HN 0.395 nan 8.240 nan 0.000 0.525 175 V N 1.457 121.389 119.914 0.030 0.000 2.932 175 V HA 0.436 4.556 4.120 -0.000 0.000 0.307 175 V C -0.531 175.585 176.094 0.038 0.000 1.147 175 V CA -1.443 60.880 62.300 0.038 0.000 0.951 175 V CB 2.232 34.087 31.823 0.054 0.000 1.031 175 V HN 0.877 nan 8.190 nan 0.000 0.426 176 K N 2.484 122.904 120.400 0.032 0.000 2.414 176 K HA 0.425 4.745 4.320 -0.000 0.000 0.272 176 K C -0.643 175.976 176.600 0.031 0.000 0.993 176 K CA 0.011 56.314 56.287 0.028 0.000 0.964 176 K CB 0.243 32.757 32.500 0.023 0.000 0.925 176 K HN 0.446 nan 8.250 nan 0.000 0.487 177 L N 4.798 126.037 121.223 0.027 0.000 2.417 177 L HA 0.319 4.659 4.340 -0.000 0.000 0.259 177 L C -2.313 174.568 176.870 0.018 0.000 1.023 177 L CA -1.989 52.866 54.840 0.025 0.000 0.901 177 L CB 1.412 43.487 42.059 0.027 0.000 1.227 177 L HN 0.505 nan 8.230 nan 0.000 0.454 178 P HA 0.152 nan 4.420 nan 0.000 0.230 178 P C 0.679 177.985 177.300 0.009 0.000 1.791 178 P CA 0.165 63.273 63.100 0.013 0.000 1.020 178 P CB 0.562 32.270 31.700 0.013 0.000 1.977 179 S N 1.199 116.904 115.700 0.008 0.000 3.459 179 S HA -0.262 4.208 4.470 -0.000 0.000 0.513 179 S C 0.479 175.081 174.600 0.003 0.000 1.143 179 S CA 2.243 60.446 58.200 0.006 0.000 3.303 179 S CB -2.121 61.082 63.200 0.005 0.000 2.115 179 S HN 0.530 nan 8.310 nan 0.000 0.487 180 D N 2.351 122.753 120.400 0.003 0.000 2.449 180 D HA 0.454 5.094 4.640 -0.000 0.000 0.278 180 D C 0.488 176.787 176.300 -0.001 0.000 1.417 180 D CA 0.908 54.908 54.000 0.001 0.000 1.192 180 D CB -0.239 40.563 40.800 0.003 0.000 1.129 180 D HN 0.574 nan 8.370 nan 0.000 0.539 181 A N 0.682 123.499 122.820 -0.005 0.000 1.791 181 A HA 0.627 4.947 4.320 -0.000 0.000 0.177 181 A C 1.713 179.286 177.584 -0.017 0.000 1.851 181 A CA 0.861 52.891 52.037 -0.011 0.000 1.130 181 A CB -0.003 18.992 19.000 -0.008 0.000 0.958 181 A HN 0.610 nan 8.150 nan 0.000 0.637 182 G N -0.885 107.906 108.800 -0.014 0.000 5.426 182 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.297 182 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.297 182 G C 1.056 175.942 174.900 -0.023 0.000 1.422 182 G CA 2.098 47.189 45.100 -0.016 0.000 0.938 182 G HN 2.203 nan 8.290 nan 0.000 0.754 183 S N -1.105 114.574 115.700 -0.036 0.000 3.227 183 S HA -0.009 4.461 4.470 -0.000 0.000 0.128 183 S C -0.002 174.554 174.600 -0.074 0.000 0.784 183 S CA 1.156 59.325 58.200 -0.051 0.000 1.586 183 S CB -0.971 62.208 63.200 -0.035 0.000 1.028 183 S HN 1.235 nan 8.310 nan 0.000 0.649 184 N N 3.258 121.923 118.700 -0.060 0.000 2.744 184 N HA 0.220 4.960 4.740 -0.000 0.000 0.290 184 N C -0.380 175.079 175.510 -0.085 0.000 1.206 184 N CA 0.035 53.047 53.050 -0.062 0.000 1.119 184 N CB -0.288 38.175 38.487 -0.040 0.000 1.449 184 N HN 0.345 nan 8.380 nan 0.000 0.514 185 I N 1.965 122.450 120.570 -0.142 0.000 2.496 185 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 185 I C 0.210 176.282 176.117 -0.075 0.000 1.080 185 I CA 0.055 61.241 61.300 -0.191 0.000 1.404 185 I CB 0.444 38.140 38.000 -0.507 0.000 1.403 185 I HN 0.323 nan 8.210 nan 0.000 0.539 186 T N 7.437 121.988 114.554 -0.006 0.000 2.985 186 T HA 0.518 4.868 4.350 -0.000 0.000 0.315 186 T C -0.676 174.092 174.700 0.113 0.000 1.001 186 T CA -0.591 61.518 62.100 0.016 0.000 1.016 186 T CB 0.714 69.575 68.868 -0.012 0.000 0.993 186 T HN 0.452 nan 8.240 nan 0.000 0.454 187 Y N 0.522 120.835 120.300 0.021 0.000 2.634 187 Y HA 0.878 5.428 4.550 -0.000 0.000 0.340 187 Y C -0.891 175.044 175.900 0.058 0.000 1.058 187 Y CA -1.654 56.485 58.100 0.065 0.000 1.081 187 Y CB 1.673 40.220 38.460 0.144 0.000 1.295 187 Y HN 0.418 nan 8.280 nan 0.000 0.487 188 R N 0.660 121.239 120.500 0.132 0.000 2.698 188 R HA 0.634 4.974 4.340 -0.000 0.000 0.275 188 R C -1.248 175.162 176.300 0.183 0.000 1.001 188 R CA -0.821 55.299 56.100 0.034 0.000 0.896 188 R CB 2.399 32.707 30.300 0.014 0.000 1.218 188 R HN 0.973 nan 8.270 nan 0.000 0.462 189 T N -1.272 113.365 114.554 0.138 0.000 2.942 189 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 189 T C 0.141 174.888 174.700 0.078 0.000 1.044 189 T CA -0.820 61.364 62.100 0.139 0.000 1.023 189 T CB 1.144 70.099 68.868 0.145 0.000 1.123 189 T HN 0.356 nan 8.240 nan 0.000 0.512 190 I N 3.313 123.926 120.570 0.072 0.000 2.315 190 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 190 I C 0.378 176.508 176.117 0.022 0.000 1.006 190 I CA -0.885 60.447 61.300 0.054 0.000 1.265 190 I CB 0.835 38.876 38.000 0.069 0.000 1.387 190 I HN 0.806 nan 8.210 nan 0.000 0.475 191 N N 3.879 122.582 118.700 0.005 0.000 2.413 191 N HA 0.084 4.824 4.740 -0.000 0.000 0.266 191 N C 0.448 175.874 175.510 -0.139 0.000 1.238 191 N CA -0.480 52.535 53.050 -0.059 0.000 0.972 191 N CB 0.495 38.966 38.487 -0.026 0.000 1.210 191 N HN 0.343 nan 8.380 nan 0.000 0.547 192 D N -1.367 118.837 120.400 -0.326 0.000 2.332 192 D HA -0.194 4.446 4.640 -0.000 0.000 0.209 192 D C 0.077 175.995 176.300 -0.636 0.000 0.988 192 D CA 1.539 55.221 54.000 -0.530 0.000 0.912 192 D CB -0.228 40.103 40.800 -0.781 0.000 0.899 192 D HN 0.581 nan 8.370 nan 0.000 0.477 193 Y N -1.332 118.972 120.300 0.007 0.000 2.584 193 Y HA 0.383 4.933 4.550 -0.000 0.000 0.254 193 Y C 1.750 177.656 175.900 0.010 0.000 1.177 193 Y CA -0.216 57.886 58.100 0.004 0.000 1.216 193 Y CB 0.416 38.873 38.460 -0.004 0.000 1.172 193 Y HN -0.068 nan 8.280 nan 0.000 0.529 194 G N 0.583 109.428 108.800 0.074 0.000 2.179 194 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.257 194 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.257 194 G C 0.155 175.100 174.900 0.075 0.000 1.010 194 G CA 0.200 45.340 45.100 0.067 0.000 0.736 194 G HN 0.681 nan 8.290 nan 0.000 0.513 195 A N -0.499 122.375 122.820 0.091 0.000 2.337 195 A HA 0.841 5.161 4.320 -0.000 0.000 0.329 195 A C 0.351 177.970 177.584 0.059 0.000 1.146 195 A CA -0.672 51.411 52.037 0.078 0.000 0.800 195 A CB 1.041 20.101 19.000 0.100 0.000 1.220 195 A HN 0.754 nan 8.150 nan 0.000 0.472 196 L N 1.754 123.004 121.223 0.045 0.000 2.456 196 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 196 L C 1.325 178.209 176.870 0.024 0.000 1.189 196 L CA 0.231 55.092 54.840 0.035 0.000 0.846 196 L CB 0.920 42.996 42.059 0.027 0.000 1.111 196 L HN 0.917 nan 8.230 nan 0.000 0.475 197 T N 0.674 115.237 114.554 0.015 0.000 2.944 197 T HA 0.543 4.893 4.350 -0.000 0.000 0.284 197 T C -2.521 172.161 174.700 -0.031 0.000 1.010 197 T CA -2.072 60.026 62.100 -0.003 0.000 1.025 197 T CB 1.485 70.351 68.868 -0.004 0.000 1.079 197 T HN 0.360 nan 8.240 nan 0.000 0.516 198 P HA 0.097 nan 4.420 nan 0.000 0.267 198 P C -0.129 177.098 177.300 -0.122 0.000 1.200 198 P CA -0.289 62.771 63.100 -0.066 0.000 0.772 198 P CB 0.550 32.217 31.700 -0.055 0.000 0.855 199 K N 1.943 122.272 120.400 -0.118 0.000 2.457 199 K HA 0.159 4.479 4.320 -0.000 0.000 0.269 199 K C 0.502 176.955 176.600 -0.244 0.000 0.969 199 K CA 0.662 56.846 56.287 -0.171 0.000 0.921 199 K CB 0.021 32.456 32.500 -0.109 0.000 0.940 199 K HN 0.533 nan 8.250 nan 0.000 0.517 200 M N -0.049 119.336 119.600 -0.358 0.000 2.603 200 M HA 0.150 4.630 4.480 -0.000 0.000 0.275 200 M C -1.250 174.917 176.300 -0.222 0.000 1.226 200 M CA -0.601 54.492 55.300 -0.346 0.000 0.870 200 M CB 2.732 34.983 32.600 -0.582 0.000 1.716 200 M HN 0.409 nan 8.290 nan 0.000 0.482 201 T N 1.080 115.596 114.554 -0.064 0.000 2.771 201 T HA 0.474 4.824 4.350 -0.000 0.000 0.281 201 T C 0.315 175.063 174.700 0.080 0.000 0.982 201 T CA -0.646 61.451 62.100 -0.006 0.000 0.978 201 T CB 1.202 70.058 68.868 -0.019 0.000 0.930 201 T HN 0.814 nan 8.240 nan 0.000 0.447 202 G N 1.893 110.688 108.800 -0.009 0.000 2.225 202 G HA2 0.323 4.283 3.960 -0.000 0.000 0.245 202 G HA3 0.323 4.283 3.960 -0.000 0.000 0.245 202 G C -0.196 174.697 174.900 -0.012 0.000 1.249 202 G CA -0.242 44.749 45.100 -0.181 0.000 0.919 202 G HN 0.656 nan 8.290 nan 0.000 0.486 203 V N 5.454 125.496 119.914 0.214 0.000 2.275 203 V HA 0.162 4.282 4.120 -0.000 0.000 0.272 203 V C 0.342 176.572 176.094 0.227 0.000 1.028 203 V CA -0.797 61.606 62.300 0.173 0.000 0.810 203 V CB 0.603 32.522 31.823 0.159 0.000 1.043 203 V HN 0.705 nan 8.190 nan 0.000 0.453 204 M N 3.468 123.162 119.600 0.157 0.000 2.245 204 M HA 0.169 4.649 4.480 -0.000 0.000 0.312 204 M C 0.781 177.146 176.300 0.108 0.000 1.070 204 M CA 0.618 56.013 55.300 0.160 0.000 1.162 204 M CB -0.071 32.585 32.600 0.094 0.000 1.448 204 M HN 0.787 nan 8.290 nan 0.000 0.446 205 E N 0.000 120.251 120.200 0.085 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.428 56.400 0.047 0.000 0.976 205 E CB 0.000 29.715 29.700 0.025 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440