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 2ilm_1_A DATA FIRST_RESID 8 DATA SEQUENCE AVASGSGEPR EEAGALGPAW DESQLRSYSF PTRPIPRLSQ SDPRAEELIE DATA SEQUENCE NEEPVVLTDT NLVYPALKWD LEYLQENIGN GDFSVYSAST HKFLYYDEKK DATA SEQUENCE MANFQNFKPR SNREEMKFHE FVEKLQDIQQ RGGEERLYLQ QTLNDTVGRK DATA SEQUENCE IVMDFLGFNW NWINKQQGKR GWGQLTSNLL LIGMEGNVTP AHYAEQQNFF DATA SEQUENCE AQIKGYKRCI LFPPDQFECL YPYPVHHPCD RQSQVDFDNP DYERFPNFQN DATA SEQUENCE VVGYETVVGP GDVLYIPMYW WHHIESLLNG GITITVNFWY KGAPTPKXIE DATA SEQUENCE YPLKAHQKVA IMRNIEKMLG EALGNPQEVG PLLNTMIKGR YN 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.584 177.584 -0.000 0.000 1.274 8 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 8 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 9 V N 0.768 120.680 119.914 -0.003 0.000 3.611 9 V HA 0.577 4.698 4.120 0.002 0.000 0.281 9 V C 1.156 177.247 176.094 -0.006 0.000 1.247 9 V CA 1.534 63.833 62.300 -0.002 0.000 1.198 9 V CB -1.409 30.412 31.823 -0.003 0.000 0.977 9 V HN 1.396 nan 8.190 nan 0.000 0.445 10 A N -0.152 122.666 122.820 -0.004 0.000 3.118 10 A HA 0.446 4.767 4.320 0.002 0.000 0.256 10 A C 1.618 179.212 177.584 0.016 0.000 1.667 10 A CA 0.590 52.627 52.037 0.000 0.000 1.338 10 A CB -0.423 18.579 19.000 0.003 0.000 1.127 10 A HN 0.497 nan 8.150 nan 0.000 0.634 11 S N 0.349 116.063 115.700 0.023 0.000 2.383 11 S HA 0.254 4.725 4.470 0.002 0.000 0.227 11 S C 1.603 176.238 174.600 0.058 0.000 1.026 11 S CA 1.092 59.315 58.200 0.038 0.000 0.981 11 S CB -0.298 62.928 63.200 0.042 0.000 0.818 11 S HN 1.801 nan 8.310 nan 0.000 0.472 12 G N 0.839 109.677 108.800 0.063 0.000 2.545 12 G HA2 -0.261 3.700 3.960 0.002 0.000 0.240 12 G HA3 -0.261 3.700 3.960 0.002 0.000 0.240 12 G C 0.810 175.777 174.900 0.113 0.000 1.172 12 G CA 0.135 45.288 45.100 0.089 0.000 0.949 12 G HN 0.312 nan 8.290 nan 0.000 0.574 13 S N 1.529 117.320 115.700 0.152 0.000 2.496 13 S HA 0.435 4.906 4.470 0.002 0.000 0.224 13 S C 1.352 176.081 174.600 0.215 0.000 0.996 13 S CA 1.705 60.018 58.200 0.188 0.000 0.927 13 S CB -0.452 62.881 63.200 0.221 0.000 0.774 13 S HN 2.489 nan 8.310 nan 0.000 0.524 14 G N 0.794 109.701 108.800 0.179 0.000 2.710 14 G HA2 0.119 4.080 3.960 0.002 0.000 0.668 14 G HA3 0.119 4.080 3.960 0.002 0.000 0.668 14 G C -0.475 174.497 174.900 0.121 0.000 1.320 14 G CA -0.563 44.614 45.100 0.129 0.000 0.860 14 G HN 0.571 nan 8.290 nan 0.000 0.538 15 E N 0.650 120.871 120.200 0.036 0.000 2.415 15 E HA 0.540 4.891 4.350 0.002 0.000 0.263 15 E C -1.309 175.215 176.600 -0.125 0.000 0.995 15 E CA -0.291 56.075 56.400 -0.057 0.000 0.915 15 E CB -0.606 29.057 29.700 -0.062 0.000 0.951 15 E HN 0.762 nan 8.360 nan 0.000 0.449 16 P HA 0.011 nan 4.420 nan 0.000 0.264 16 P C -0.233 176.857 177.300 -0.349 0.000 1.179 16 P CA 0.156 62.791 63.100 -0.774 0.000 0.763 16 P CB 0.445 31.294 31.700 -1.419 0.000 0.806 17 R N 2.057 122.465 120.500 -0.154 0.000 2.594 17 R HA 0.181 4.522 4.340 0.002 0.000 0.272 17 R C 0.352 176.595 176.300 -0.096 0.000 1.074 17 R CA -0.315 55.764 56.100 -0.035 0.000 1.105 17 R CB 0.434 30.803 30.300 0.116 0.000 1.008 17 R HN 0.442 nan 8.270 nan 0.000 0.472 18 E N 1.800 121.966 120.200 -0.057 0.000 2.130 18 E HA 0.045 4.396 4.350 0.002 0.000 0.284 18 E C -0.590 176.003 176.600 -0.012 0.000 1.018 18 E CA -0.175 56.191 56.400 -0.057 0.000 0.817 18 E CB 1.441 31.110 29.700 -0.052 0.000 1.078 18 E HN 0.331 nan 8.360 nan 0.000 0.396 19 E N 0.863 121.061 120.200 -0.002 0.000 2.384 19 E HA 0.266 4.618 4.350 0.002 0.000 0.266 19 E C 0.210 176.820 176.600 0.016 0.000 1.012 19 E CA -0.348 56.071 56.400 0.032 0.000 0.901 19 E CB 1.092 30.821 29.700 0.049 0.000 0.967 19 E HN 0.585 nan 8.360 nan 0.000 0.435 20 A N 1.645 124.477 122.820 0.021 0.000 2.555 20 A HA 0.424 4.745 4.320 0.002 0.000 0.233 20 A C 1.526 179.115 177.584 0.008 0.000 1.060 20 A CA 0.516 52.559 52.037 0.010 0.000 0.759 20 A CB -0.502 18.504 19.000 0.010 0.000 0.995 20 A HN 1.793 nan 8.150 nan 0.000 0.506 21 G N 0.100 108.901 108.800 0.002 0.000 2.182 21 G HA2 0.178 4.139 3.960 0.002 0.000 0.248 21 G HA3 0.178 4.139 3.960 0.002 0.000 0.248 21 G C 1.011 175.910 174.900 -0.001 0.000 1.042 21 G CA 0.983 46.084 45.100 0.002 0.000 0.775 21 G HN 2.670 nan 8.290 nan 0.000 0.501 22 A N -2.044 120.772 122.820 -0.006 0.000 2.748 22 A HA -0.235 4.086 4.320 0.002 0.000 0.297 22 A C 1.572 179.149 177.584 -0.012 0.000 1.508 22 A CA 1.849 53.879 52.037 -0.012 0.000 0.799 22 A CB -1.615 17.378 19.000 -0.012 0.000 1.011 22 A HN 1.446 nan 8.150 nan 0.000 0.500 23 L N -0.895 120.324 121.223 -0.006 0.000 2.650 23 L HA 0.360 4.701 4.340 0.002 0.000 0.235 23 L C 1.574 178.434 176.870 -0.016 0.000 1.149 23 L CA 0.709 55.547 54.840 -0.003 0.000 0.887 23 L CB -0.697 41.369 42.059 0.011 0.000 1.021 23 L HN 1.422 nan 8.230 nan 0.000 0.441 24 G N 0.011 108.792 108.800 -0.032 0.000 2.728 24 G HA2 -0.186 3.775 3.960 0.002 0.000 0.294 24 G HA3 -0.186 3.775 3.960 0.002 0.000 0.294 24 G C -2.852 171.996 174.900 -0.087 0.000 1.342 24 G CA -1.176 43.890 45.100 -0.055 0.000 0.866 24 G HN -0.004 nan 8.290 nan 0.000 0.534 25 P HA 0.458 nan 4.420 nan 0.000 0.271 25 P C 0.887 178.048 177.300 -0.232 0.000 1.220 25 P CA 0.681 63.642 63.100 -0.230 0.000 0.768 25 P CB 1.149 32.676 31.700 -0.288 0.000 0.848 26 A N 4.525 127.182 122.820 -0.271 0.000 1.972 26 A HA -0.029 4.292 4.320 0.002 0.000 0.219 26 A C 0.457 177.859 177.584 -0.303 0.000 1.169 26 A CA 1.145 53.026 52.037 -0.260 0.000 0.635 26 A CB -0.637 18.234 19.000 -0.215 0.000 0.810 26 A HN 0.724 nan 8.150 nan 0.000 0.446 27 W N -1.827 119.267 121.300 -0.344 0.000 2.937 27 W HA 0.535 5.196 4.660 0.001 0.000 0.360 27 W C -2.063 174.376 176.519 -0.133 0.000 1.215 27 W CA -0.599 56.593 57.345 -0.255 0.000 1.183 27 W CB -0.178 29.091 29.460 -0.318 0.000 1.458 27 W HN 0.266 nan 8.180 nan 0.000 0.574 28 D N -2.431 118.035 120.400 0.110 0.000 2.596 28 D HA 0.424 5.065 4.640 0.002 0.000 0.234 28 D C 0.949 177.404 176.300 0.258 0.000 1.181 28 D CA 0.019 53.993 54.000 -0.042 0.000 0.856 28 D CB 1.578 42.332 40.800 -0.078 0.000 1.498 28 D HN 0.539 nan 8.370 nan 0.000 0.446 29 E N 0.511 120.814 120.200 0.172 0.000 2.136 29 E HA -0.310 4.041 4.350 0.002 0.000 0.202 29 E C 1.826 178.517 176.600 0.151 0.000 1.019 29 E CA 2.546 59.079 56.400 0.221 0.000 0.819 29 E CB -1.380 28.386 29.700 0.110 0.000 0.739 29 E HN 0.657 nan 8.360 nan 0.000 0.458 30 S N -0.223 115.534 115.700 0.094 0.000 2.493 30 S HA -0.215 4.256 4.470 0.002 0.000 0.243 30 S C 1.949 176.590 174.600 0.068 0.000 0.991 30 S CA 1.524 59.760 58.200 0.059 0.000 0.957 30 S CB -0.174 63.047 63.200 0.036 0.000 0.756 30 S HN 0.704 nan 8.310 nan 0.000 0.521 31 Q N 0.035 119.905 119.800 0.117 0.000 2.408 31 Q HA 0.340 4.681 4.340 0.002 0.000 0.205 31 Q C -0.026 176.016 176.000 0.071 0.000 0.919 31 Q CA 0.101 55.964 55.803 0.100 0.000 0.932 31 Q CB 0.103 28.927 28.738 0.143 0.000 1.058 31 Q HN 0.584 nan 8.270 nan 0.000 0.517 32 L N 1.543 122.812 121.223 0.077 0.000 2.350 32 L HA 0.316 4.657 4.340 0.002 0.000 0.275 32 L C 0.324 177.178 176.870 -0.026 0.000 1.099 32 L CA -0.434 54.431 54.840 0.041 0.000 0.808 32 L CB 0.732 42.831 42.059 0.066 0.000 1.149 32 L HN 0.033 nan 8.230 nan 0.000 0.442 33 R N 0.924 121.379 120.500 -0.075 0.000 2.649 33 R HA 0.312 4.653 4.340 0.002 0.000 0.270 33 R C -0.330 175.671 176.300 -0.499 0.000 1.105 33 R CA -0.432 55.510 56.100 -0.264 0.000 1.193 33 R CB 0.679 30.809 30.300 -0.285 0.000 1.120 33 R HN 0.552 nan 8.270 nan 0.000 0.561 34 S N 0.722 116.089 115.700 -0.557 0.000 2.462 34 S HA 0.429 4.900 4.470 0.002 0.000 0.294 34 S C -1.282 172.927 174.600 -0.652 0.000 1.144 34 S CA -0.525 57.389 58.200 -0.476 0.000 1.088 34 S CB 0.499 63.570 63.200 -0.215 0.000 1.009 34 S HN 0.275 nan 8.310 nan 0.000 0.484 35 Y N 0.371 120.569 120.300 -0.171 0.000 2.570 35 Y HA 0.318 4.869 4.550 0.002 0.000 0.345 35 Y C 1.368 177.029 175.900 -0.398 0.000 1.014 35 Y CA -1.522 56.383 58.100 -0.325 0.000 1.063 35 Y CB 1.295 39.330 38.460 -0.709 0.000 1.272 35 Y HN 0.645 nan 8.280 nan 0.000 0.477 36 S N 0.193 115.861 115.700 -0.053 0.000 2.607 36 S HA 0.079 4.550 4.470 0.002 0.000 0.224 36 S C -0.121 174.445 174.600 -0.056 0.000 0.969 36 S CA 0.072 58.283 58.200 0.019 0.000 0.927 36 S CB -1.093 62.268 63.200 0.267 0.000 0.772 36 S HN 0.405 nan 8.310 nan 0.000 0.533 37 F N 0.575 120.528 119.950 0.006 0.000 2.556 37 F HA 0.903 5.431 4.527 0.002 0.000 0.327 37 F C -2.733 173.065 175.800 -0.004 0.000 1.059 37 F CA -3.213 54.736 58.000 -0.085 0.000 0.953 37 F CB 0.070 38.922 39.000 -0.246 0.000 1.227 37 F HN -0.217 nan 8.300 nan 0.000 0.478 38 P HA 0.495 nan 4.420 nan 0.000 0.278 38 P C -1.127 176.299 177.300 0.209 0.000 1.266 38 P CA -0.320 62.847 63.100 0.111 0.000 0.807 38 P CB 1.846 33.576 31.700 0.050 0.000 1.094 39 T N -3.227 111.392 114.554 0.109 0.000 2.885 39 T HA 0.592 4.943 4.350 0.002 0.000 0.322 39 T C -0.271 174.425 174.700 -0.007 0.000 1.387 39 T CA -0.954 61.188 62.100 0.070 0.000 1.041 39 T CB 1.457 70.409 68.868 0.139 0.000 1.287 39 T HN 0.658 nan 8.240 nan 0.000 0.491 40 R N 0.228 120.669 120.500 -0.099 0.000 2.758 40 R HA 0.914 5.255 4.340 0.002 0.000 0.265 40 R C -3.107 173.191 176.300 -0.002 0.000 1.016 40 R CA -1.816 54.232 56.100 -0.087 0.000 1.040 40 R CB -0.003 30.174 30.300 -0.206 0.000 1.152 40 R HN 0.833 nan 8.270 nan 0.000 0.503 41 P HA 0.347 nan 4.420 nan 0.000 0.284 41 P C -0.467 176.924 177.300 0.152 0.000 1.253 41 P CA -0.609 62.553 63.100 0.102 0.000 0.800 41 P CB 0.782 32.537 31.700 0.091 0.000 0.961 42 I N 4.550 125.211 120.570 0.152 0.000 2.474 42 I HA 0.169 4.341 4.170 0.002 0.000 0.287 42 I C -1.812 174.363 176.117 0.097 0.000 1.048 42 I CA -2.298 59.086 61.300 0.140 0.000 1.383 42 I CB 0.546 38.592 38.000 0.076 0.000 1.412 42 I HN 0.188 nan 8.210 nan 0.000 0.531 43 P HA 0.151 nan 4.420 nan 0.000 0.267 43 P C -1.048 176.282 177.300 0.050 0.000 1.205 43 P CA -0.150 62.990 63.100 0.066 0.000 0.765 43 P CB 0.365 32.101 31.700 0.060 0.000 0.828 44 R N 3.160 123.687 120.500 0.046 0.000 2.246 44 R HA 0.547 4.888 4.340 0.002 0.000 0.332 44 R C -0.244 176.065 176.300 0.015 0.000 0.974 44 R CA -0.471 55.649 56.100 0.033 0.000 0.837 44 R CB 0.472 30.799 30.300 0.045 0.000 1.145 44 R HN 0.477 nan 8.270 nan 0.000 0.467 45 L N 0.158 121.381 121.223 -0.000 0.000 2.277 45 L HA 0.511 4.853 4.340 0.002 0.000 0.254 45 L C 0.010 176.851 176.870 -0.048 0.000 1.044 45 L CA -1.006 53.825 54.840 -0.015 0.000 0.842 45 L CB 2.072 44.129 42.059 -0.003 0.000 1.422 45 L HN 0.399 nan 8.230 nan 0.000 0.422 46 S N -0.116 115.551 115.700 -0.055 0.000 2.541 46 S HA 0.090 4.561 4.470 0.002 0.000 0.283 46 S C 0.674 175.220 174.600 -0.090 0.000 1.196 46 S CA -0.528 57.619 58.200 -0.089 0.000 1.062 46 S CB 1.304 64.458 63.200 -0.077 0.000 1.009 46 S HN 0.688 nan 8.310 nan 0.000 0.502 47 Q N 3.597 123.306 119.800 -0.151 0.000 2.234 47 Q HA -0.124 4.217 4.340 0.002 0.000 0.206 47 Q C 1.417 177.394 176.000 -0.039 0.000 0.980 47 Q CA 2.459 58.189 55.803 -0.121 0.000 0.869 47 Q CB -0.769 27.772 28.738 -0.327 0.000 0.912 47 Q HN 0.790 nan 8.270 nan 0.000 0.436 48 S N -0.309 115.354 115.700 -0.061 0.000 2.527 48 S HA -0.008 4.463 4.470 0.002 0.000 0.222 48 S C 0.533 175.117 174.600 -0.026 0.000 0.985 48 S CA 0.109 58.288 58.200 -0.036 0.000 0.921 48 S CB -0.035 63.136 63.200 -0.049 0.000 0.772 48 S HN 0.313 nan 8.310 nan 0.000 0.529 49 D N 3.185 123.568 120.400 -0.027 0.000 2.371 49 D HA 0.226 4.867 4.640 0.002 0.000 0.256 49 D C -1.696 174.598 176.300 -0.009 0.000 1.193 49 D CA -2.058 51.931 54.000 -0.018 0.000 0.881 49 D CB 1.460 42.250 40.800 -0.017 0.000 1.143 49 D HN 0.008 nan 8.370 nan 0.000 0.473 50 P HA -0.119 nan 4.420 nan 0.000 0.216 50 P C 1.207 178.505 177.300 -0.003 0.000 1.150 50 P CA 1.163 64.258 63.100 -0.009 0.000 0.843 50 P CB 0.272 31.967 31.700 -0.009 0.000 0.787 51 R N -0.374 120.128 120.500 0.003 0.000 2.091 51 R HA -0.107 4.234 4.340 0.002 0.000 0.238 51 R C 2.323 178.632 176.300 0.014 0.000 1.136 51 R CA 1.630 57.736 56.100 0.011 0.000 0.959 51 R CB -1.195 29.114 30.300 0.016 0.000 0.856 51 R HN 0.150 nan 8.270 nan 0.000 0.437 52 A N 0.890 123.718 122.820 0.013 0.000 1.940 52 A HA -0.227 4.095 4.320 0.002 0.000 0.219 52 A C 1.986 179.580 177.584 0.015 0.000 1.176 52 A CA 1.666 53.717 52.037 0.023 0.000 0.631 52 A CB -0.305 18.709 19.000 0.023 0.000 0.814 52 A HN 0.233 nan 8.150 nan 0.000 0.446 53 E N -0.563 119.636 120.200 -0.002 0.000 2.152 53 E HA -0.000 4.351 4.350 0.002 0.000 0.192 53 E C 2.231 178.809 176.600 -0.037 0.000 0.983 53 E CA 1.532 57.912 56.400 -0.034 0.000 0.818 53 E CB -0.234 29.441 29.700 -0.042 0.000 0.758 53 E HN 0.671 nan 8.360 nan 0.000 0.467 54 E N 0.587 120.779 120.200 -0.013 0.000 2.072 54 E HA -0.097 4.254 4.350 0.002 0.000 0.191 54 E C 2.022 178.631 176.600 0.014 0.000 0.985 54 E CA 1.248 57.647 56.400 -0.001 0.000 0.801 54 E CB -0.897 28.809 29.700 0.010 0.000 0.750 54 E HN 0.295 nan 8.360 nan 0.000 0.452 55 L N -0.351 120.886 121.223 0.023 0.000 2.046 55 L HA -0.120 4.222 4.340 0.002 0.000 0.208 55 L C 2.883 179.789 176.870 0.061 0.000 1.077 55 L CA 1.435 56.299 54.840 0.041 0.000 0.747 55 L CB -0.398 41.687 42.059 0.044 0.000 0.896 55 L HN 0.321 nan 8.230 nan 0.000 0.432 56 I N -0.496 120.078 120.570 0.006 0.000 2.252 56 I HA -0.247 3.924 4.170 0.002 0.000 0.245 56 I C 2.582 178.667 176.117 -0.052 0.000 1.102 56 I CA 0.941 62.171 61.300 -0.118 0.000 1.385 56 I CB -0.187 37.628 38.000 -0.307 0.000 1.064 56 I HN 0.239 nan 8.210 nan 0.000 0.414 57 E N 1.806 121.978 120.200 -0.048 0.000 2.077 57 E HA -0.193 4.159 4.350 0.002 0.000 0.193 57 E C 1.348 177.980 176.600 0.053 0.000 0.989 57 E CA 1.569 57.956 56.400 -0.021 0.000 0.800 57 E CB -0.329 29.348 29.700 -0.039 0.000 0.746 57 E HN 0.507 nan 8.360 nan 0.000 0.452 58 N N 1.013 119.752 118.700 0.065 0.000 2.421 58 N HA 0.004 4.745 4.740 0.002 0.000 0.201 58 N C -0.814 174.776 175.510 0.134 0.000 1.198 58 N CA 0.276 53.383 53.050 0.093 0.000 0.838 58 N CB 0.068 38.604 38.487 0.082 0.000 1.011 58 N HN 0.177 nan 8.380 nan 0.000 0.463 59 E N 0.915 121.217 120.200 0.170 0.000 2.210 59 E HA -0.227 4.124 4.350 0.002 0.000 0.201 59 E C -0.938 175.685 176.600 0.039 0.000 1.339 59 E CA 0.674 57.198 56.400 0.207 0.000 0.699 59 E CB -1.195 28.618 29.700 0.188 0.000 1.126 59 E HN 0.567 nan 8.360 nan 0.000 0.355 60 E N 0.536 120.713 120.200 -0.039 0.000 2.238 60 E HA 0.334 4.685 4.350 0.002 0.000 0.267 60 E C -2.340 173.995 176.600 -0.442 0.000 0.887 60 E CA -2.367 53.827 56.400 -0.342 0.000 0.769 60 E CB 1.962 31.609 29.700 -0.089 0.000 1.187 60 E HN -0.024 nan 8.360 nan 0.000 0.416 61 P HA 0.028 nan 4.420 nan 0.000 0.269 61 P C -0.738 176.450 177.300 -0.187 0.000 1.215 61 P CA -0.046 62.704 63.100 -0.583 0.000 0.780 61 P CB 1.111 32.364 31.700 -0.745 0.000 0.898 62 V N 2.546 122.443 119.914 -0.028 0.000 3.098 62 V HA 0.222 4.344 4.120 0.002 0.000 0.294 62 V C -1.255 174.883 176.094 0.073 0.000 1.351 62 V CA -0.782 61.544 62.300 0.044 0.000 0.999 62 V CB 2.608 34.485 31.823 0.090 0.000 1.104 62 V HN 0.221 nan 8.190 nan 0.000 0.438 63 V N 7.128 127.069 119.914 0.046 0.000 2.350 63 V HA 0.480 4.601 4.120 0.002 0.000 0.276 63 V C -0.017 176.079 176.094 0.003 0.000 1.028 63 V CA -0.398 61.924 62.300 0.036 0.000 0.860 63 V CB 1.308 33.150 31.823 0.031 0.000 0.990 63 V HN 0.676 nan 8.190 nan 0.000 0.453 64 L N 5.035 126.238 121.223 -0.033 0.000 2.276 64 L HA 0.365 4.707 4.340 0.002 0.000 0.286 64 L C 1.461 178.227 176.870 -0.173 0.000 1.061 64 L CA -0.174 54.586 54.840 -0.133 0.000 0.807 64 L CB 1.567 43.475 42.059 -0.251 0.000 1.177 64 L HN 0.810 nan 8.230 nan 0.000 0.429 65 T N -3.381 111.078 114.554 -0.158 0.000 3.037 65 T HA 0.025 4.376 4.350 0.002 0.000 0.251 65 T C 0.448 175.032 174.700 -0.193 0.000 1.079 65 T CA 0.129 62.143 62.100 -0.143 0.000 1.067 65 T CB -0.057 68.760 68.868 -0.084 0.000 0.948 65 T HN 0.658 nan 8.240 nan 0.000 0.496 66 D N 1.426 121.670 120.400 -0.260 0.000 2.945 66 D HA 0.127 4.768 4.640 0.002 0.000 0.369 66 D C 1.096 177.145 176.300 -0.418 0.000 1.294 66 D CA -0.195 53.636 54.000 -0.283 0.000 0.778 66 D CB -0.020 40.651 40.800 -0.214 0.000 1.188 66 D HN 0.360 nan 8.370 nan 0.000 0.479 67 T N -3.427 110.788 114.554 -0.566 0.000 3.009 67 T HA -0.039 4.312 4.350 0.002 0.000 0.258 67 T C 0.987 175.326 174.700 -0.601 0.000 1.063 67 T CA 0.163 61.755 62.100 -0.846 0.000 1.139 67 T CB -0.295 67.784 68.868 -1.314 0.000 0.890 67 T HN 0.157 nan 8.240 nan 0.000 0.471 68 N N 0.313 118.745 118.700 -0.448 0.000 2.776 68 N HA -0.137 4.604 4.740 0.002 0.000 0.250 68 N C 0.652 175.956 175.510 -0.344 0.000 1.112 68 N CA 0.765 53.623 53.050 -0.321 0.000 0.733 68 N CB -1.532 36.767 38.487 -0.315 0.000 1.097 68 N HN 0.358 nan 8.380 nan 0.000 0.558 69 L N 1.129 122.053 121.223 -0.497 0.000 1.990 69 L HA -0.120 4.221 4.340 0.002 0.000 0.213 69 L C 1.676 178.141 176.870 -0.675 0.000 1.072 69 L CA 2.478 56.964 54.840 -0.590 0.000 0.755 69 L CB -0.231 41.403 42.059 -0.709 0.000 0.889 69 L HN 0.287 nan 8.230 nan 0.000 0.432 70 V N -3.812 115.692 119.914 -0.683 0.000 2.804 70 V HA 0.153 4.274 4.120 0.002 0.000 0.360 70 V C 1.403 177.205 176.094 -0.485 0.000 1.282 70 V CA -0.390 61.337 62.300 -0.955 0.000 1.274 70 V CB -1.249 29.879 31.823 -1.158 0.000 1.415 70 V HN 0.455 nan 8.190 nan 0.000 0.610 71 Y N 3.076 123.157 120.300 -0.365 0.000 2.069 71 Y HA -0.095 4.455 4.550 -0.001 0.000 0.278 71 Y C -0.645 175.132 175.900 -0.204 0.000 1.175 71 Y CA 2.602 60.553 58.100 -0.248 0.000 1.134 71 Y CB -1.518 36.838 38.460 -0.175 0.000 0.965 71 Y HN 0.411 nan 8.280 nan 0.000 0.498 72 P HA -0.129 nan 4.420 nan 0.000 0.221 72 P C 1.010 178.052 177.300 -0.431 0.000 1.145 72 P CA 2.204 65.115 63.100 -0.315 0.000 0.795 72 P CB -0.285 31.442 31.700 0.045 0.000 0.775 73 A N -1.136 121.283 122.820 -0.669 0.000 2.178 73 A HA 0.038 4.360 4.320 0.002 0.000 0.211 73 A C 1.875 178.947 177.584 -0.854 0.000 1.157 73 A CA 0.304 51.455 52.037 -1.476 0.000 0.780 73 A CB -1.221 16.659 19.000 -1.866 0.000 0.828 73 A HN 0.114 nan 8.150 nan 0.000 0.476 74 L N -0.020 120.878 121.223 -0.541 0.000 2.261 74 L HA -0.209 4.132 4.340 0.002 0.000 0.216 74 L C 2.375 179.105 176.870 -0.233 0.000 1.114 74 L CA 1.773 56.413 54.840 -0.333 0.000 0.777 74 L CB -0.401 41.496 42.059 -0.270 0.000 0.910 74 L HN 0.595 nan 8.230 nan 0.000 0.440 75 K N -1.654 118.584 120.400 -0.271 0.000 2.400 75 K HA -0.057 4.264 4.320 0.002 0.000 0.194 75 K C 0.003 176.552 176.600 -0.084 0.000 1.033 75 K CA -0.347 55.829 56.287 -0.185 0.000 1.021 75 K CB -0.094 32.251 32.500 -0.258 0.000 0.808 75 K HN -0.024 nan 8.250 nan 0.000 0.505 76 W N 4.121 125.240 121.300 -0.301 0.000 2.257 76 W HA 0.031 4.692 4.660 0.001 0.000 0.337 76 W C 0.487 176.983 176.519 -0.038 0.000 1.321 76 W CA -0.398 56.840 57.345 -0.179 0.000 1.267 76 W CB 0.070 29.508 29.460 -0.037 0.000 1.187 76 W HN 0.360 nan 8.180 nan 0.000 0.565 77 D N 0.501 121.044 120.400 0.238 0.000 2.665 77 D HA 0.116 4.757 4.640 0.002 0.000 0.287 77 D C 0.612 177.032 176.300 0.200 0.000 1.266 77 D CA -0.675 53.439 54.000 0.191 0.000 0.830 77 D CB 0.682 41.564 40.800 0.136 0.000 1.356 77 D HN 0.244 nan 8.370 nan 0.000 0.437 78 L N 0.045 121.379 121.223 0.184 0.000 2.013 78 L HA -0.179 4.162 4.340 0.002 0.000 0.212 78 L C 2.609 179.589 176.870 0.183 0.000 1.073 78 L CA 1.851 56.822 54.840 0.219 0.000 0.753 78 L CB -0.456 41.674 42.059 0.118 0.000 0.890 78 L HN 0.624 nan 8.230 nan 0.000 0.432 79 E N -0.180 120.095 120.200 0.125 0.000 2.012 79 E HA -0.315 4.036 4.350 0.002 0.000 0.197 79 E C 2.259 178.896 176.600 0.062 0.000 1.007 79 E CA 1.880 58.332 56.400 0.087 0.000 0.816 79 E CB -0.357 29.391 29.700 0.080 0.000 0.762 79 E HN 0.403 nan 8.360 nan 0.000 0.451 80 Y N 1.211 121.493 120.300 -0.031 0.000 2.102 80 Y HA -0.280 4.271 4.550 0.002 0.000 0.280 80 Y C 2.151 177.922 175.900 -0.215 0.000 1.178 80 Y CA 2.068 60.118 58.100 -0.083 0.000 1.146 80 Y CB -0.244 38.194 38.460 -0.036 0.000 0.968 80 Y HN 0.077 nan 8.280 nan 0.000 0.504 81 L N -0.149 121.005 121.223 -0.116 0.000 2.027 81 L HA -0.227 4.114 4.340 0.002 0.000 0.206 81 L C 2.226 178.663 176.870 -0.722 0.000 1.074 81 L CA 1.605 56.123 54.840 -0.536 0.000 0.745 81 L CB -0.585 41.092 42.059 -0.637 0.000 0.898 81 L HN 0.232 nan 8.230 nan 0.000 0.433 82 Q N 0.100 119.684 119.800 -0.359 0.000 2.362 82 Q HA -0.164 4.178 4.340 0.002 0.000 0.215 82 Q C 0.879 176.800 176.000 -0.131 0.000 0.944 82 Q CA 0.407 56.152 55.803 -0.097 0.000 0.964 82 Q CB 0.263 29.136 28.738 0.225 0.000 0.998 82 Q HN 0.299 nan 8.270 nan 0.000 0.488 83 E N -1.246 118.796 120.200 -0.263 0.000 2.653 83 E HA 0.097 4.448 4.350 0.002 0.000 0.218 83 E C 0.155 176.570 176.600 -0.308 0.000 0.911 83 E CA 0.257 56.514 56.400 -0.237 0.000 1.355 83 E CB 0.636 30.198 29.700 -0.230 0.000 1.314 83 E HN 0.263 nan 8.360 nan 0.000 0.686 84 N N -0.295 118.163 118.700 -0.404 0.000 2.011 84 N HA 0.133 4.874 4.740 0.002 0.000 0.228 84 N C 1.010 176.334 175.510 -0.309 0.000 1.378 84 N CA 0.117 52.946 53.050 -0.369 0.000 0.852 84 N CB 0.579 38.751 38.487 -0.526 0.000 1.111 84 N HN 0.120 nan 8.380 nan 0.000 0.497 85 I N 1.023 121.364 120.570 -0.382 0.000 2.676 85 I HA 0.025 4.197 4.170 0.002 0.000 0.259 85 I C 0.932 177.010 176.117 -0.065 0.000 1.194 85 I CA 0.979 62.105 61.300 -0.291 0.000 1.473 85 I CB 0.082 37.743 38.000 -0.565 0.000 1.096 85 I HN 0.203 nan 8.210 nan 0.000 0.443 86 G N -0.214 108.547 108.800 -0.066 0.000 2.483 86 G HA2 -0.273 3.688 3.960 0.002 0.000 0.521 86 G HA3 -0.273 3.688 3.960 0.002 0.000 0.521 86 G C -0.175 174.795 174.900 0.116 0.000 1.278 86 G CA -0.026 45.091 45.100 0.028 0.000 0.965 86 G HN 0.004 nan 8.290 nan 0.000 0.504 87 N N -0.216 118.560 118.700 0.127 0.000 2.234 87 N HA 0.446 5.187 4.740 0.002 0.000 0.227 87 N C 1.207 176.833 175.510 0.193 0.000 1.151 87 N CA 1.344 54.492 53.050 0.165 0.000 0.865 87 N CB 0.181 38.727 38.487 0.099 0.000 1.066 87 N HN 1.423 nan 8.380 nan 0.000 0.515 88 G N -0.211 108.724 108.800 0.224 0.000 2.683 88 G HA2 0.216 4.177 3.960 0.002 0.000 0.260 88 G HA3 0.216 4.177 3.960 0.002 0.000 0.260 88 G C -0.664 174.338 174.900 0.171 0.000 1.238 88 G CA -0.169 44.988 45.100 0.094 0.000 0.934 88 G HN 0.504 nan 8.290 nan 0.000 0.534 89 D N -0.951 119.434 120.400 -0.024 0.000 2.177 89 D HA 0.473 5.114 4.640 0.002 0.000 0.247 89 D C -0.849 175.375 176.300 -0.128 0.000 1.063 89 D CA 0.238 54.265 54.000 0.045 0.000 0.867 89 D CB 1.322 42.116 40.800 -0.010 0.000 1.168 89 D HN 0.097 nan 8.370 nan 0.000 0.445 90 F N 1.125 121.071 119.950 -0.007 0.000 2.445 90 F HA 0.286 4.814 4.527 0.002 0.000 0.348 90 F C 0.369 176.111 175.800 -0.098 0.000 1.125 90 F CA -1.025 56.959 58.000 -0.027 0.000 0.983 90 F CB 1.306 40.306 39.000 0.000 0.000 1.198 90 F HN 0.124 nan 8.300 nan 0.000 0.436 91 S N 2.178 117.881 115.700 0.005 0.000 2.558 91 S HA 0.350 4.821 4.470 0.002 0.000 0.293 91 S C -0.185 174.315 174.600 -0.166 0.000 1.292 91 S CA -0.319 57.811 58.200 -0.116 0.000 1.063 91 S CB 0.530 63.677 63.200 -0.088 0.000 0.831 91 S HN 0.368 nan 8.310 nan 0.000 0.499 92 V N 4.299 124.025 119.914 -0.313 0.000 2.567 92 V HA 0.323 4.444 4.120 0.002 0.000 0.298 92 V C -1.193 174.739 176.094 -0.269 0.000 1.047 92 V CA -0.778 61.384 62.300 -0.229 0.000 0.880 92 V CB 0.936 32.670 31.823 -0.149 0.000 1.009 92 V HN 0.821 nan 8.190 nan 0.000 0.429 93 Y N 2.177 122.543 120.300 0.110 0.000 2.335 93 Y HA 0.702 5.253 4.550 0.002 0.000 0.323 93 Y C 0.951 177.076 175.900 0.374 0.000 1.224 93 Y CA -0.306 57.931 58.100 0.227 0.000 1.241 93 Y CB 1.887 40.524 38.460 0.295 0.000 1.235 93 Y HN 0.707 nan 8.280 nan 0.000 0.492 94 S N 0.522 116.461 115.700 0.398 0.000 2.671 94 S HA 0.984 5.455 4.470 0.002 0.000 0.299 94 S C -1.069 173.512 174.600 -0.031 0.000 1.116 94 S CA -0.695 57.655 58.200 0.250 0.000 0.912 94 S CB 2.165 65.445 63.200 0.133 0.000 1.130 94 S HN 1.119 nan 8.310 nan 0.000 0.501 95 A N -0.199 122.537 122.820 -0.139 0.000 2.582 95 A HA 0.811 5.132 4.320 0.002 0.000 0.297 95 A C 0.357 177.853 177.584 -0.146 0.000 1.059 95 A CA -0.142 51.713 52.037 -0.303 0.000 0.705 95 A CB 0.394 18.888 19.000 -0.843 0.000 1.279 95 A HN 1.549 nan 8.150 nan 0.000 0.404 96 S N -0.059 115.578 115.700 -0.104 0.000 2.496 96 S HA 0.403 4.874 4.470 0.002 0.000 0.224 96 S C 1.095 175.677 174.600 -0.030 0.000 0.996 96 S CA 1.800 59.976 58.200 -0.040 0.000 0.927 96 S CB 0.009 63.193 63.200 -0.027 0.000 0.774 96 S HN 1.482 nan 8.310 nan 0.000 0.524 97 T N -0.638 113.862 114.554 -0.091 0.000 2.927 97 T HA 0.422 4.773 4.350 0.002 0.000 0.286 97 T C 1.093 175.753 174.700 -0.066 0.000 1.040 97 T CA -0.129 61.930 62.100 -0.068 0.000 1.010 97 T CB 0.644 69.421 68.868 -0.152 0.000 1.177 97 T HN 0.408 nan 8.240 nan 0.000 0.546 98 H N 0.546 119.657 119.070 0.067 0.000 2.529 98 H HA 0.271 4.828 4.556 0.002 0.000 0.277 98 H C 0.129 175.587 175.328 0.217 0.000 0.999 98 H CA 0.175 56.319 56.048 0.161 0.000 1.256 98 H CB 0.055 29.919 29.762 0.170 0.000 1.402 98 H HN 0.295 nan 8.280 nan 0.000 0.566 99 K N 0.959 121.160 120.400 -0.333 0.000 2.312 99 K HA 0.140 4.461 4.320 0.002 0.000 0.287 99 K C -1.209 175.336 176.600 -0.092 0.000 1.062 99 K CA -0.482 55.732 56.287 -0.121 0.000 0.934 99 K CB 0.599 32.971 32.500 -0.213 0.000 1.027 99 K HN 0.032 nan 8.250 nan 0.000 0.478 100 F N 4.136 124.076 119.950 -0.018 0.000 2.395 100 F HA 0.166 4.695 4.527 0.002 0.000 0.347 100 F C 0.062 175.758 175.800 -0.174 0.000 1.157 100 F CA -0.838 57.126 58.000 -0.059 0.000 1.272 100 F CB 0.258 39.263 39.000 0.008 0.000 1.607 100 F HN 0.322 nan 8.300 nan 0.000 0.571 101 L N 3.141 124.303 121.223 -0.103 0.000 2.416 101 L HA 0.137 4.478 4.340 0.002 0.000 0.272 101 L C -0.507 176.059 176.870 -0.508 0.000 1.161 101 L CA -0.218 54.515 54.840 -0.179 0.000 0.845 101 L CB 0.124 42.166 42.059 -0.029 0.000 1.119 101 L HN 0.439 nan 8.230 nan 0.000 0.464 102 Y N 4.919 124.891 120.300 -0.546 0.000 2.310 102 Y HA 0.510 5.062 4.550 0.002 0.000 0.326 102 Y C -1.410 174.204 175.900 -0.477 0.000 1.151 102 Y CA -0.489 57.239 58.100 -0.620 0.000 1.195 102 Y CB 0.727 38.890 38.460 -0.496 0.000 1.210 102 Y HN 0.505 nan 8.280 nan 0.000 0.483 103 Y N 3.965 123.771 120.300 -0.823 0.000 2.361 103 Y HA 0.237 4.789 4.550 0.002 0.000 0.337 103 Y C -0.550 174.799 175.900 -0.918 0.000 0.965 103 Y CA -2.014 55.670 58.100 -0.693 0.000 1.091 103 Y CB 1.040 39.406 38.460 -0.156 0.000 1.182 103 Y HN 0.581 nan 8.280 nan 0.000 0.450 104 D N 3.271 123.295 120.400 -0.626 0.000 2.352 104 D HA 0.071 4.712 4.640 0.002 0.000 0.245 104 D C 0.672 176.869 176.300 -0.171 0.000 1.224 104 D CA 0.275 54.055 54.000 -0.367 0.000 0.879 104 D CB 0.687 41.361 40.800 -0.209 0.000 1.057 104 D HN 0.783 nan 8.370 nan 0.000 0.491 105 E N 2.716 122.862 120.200 -0.090 0.000 2.085 105 E HA -0.218 4.134 4.350 0.002 0.000 0.194 105 E C 1.425 178.008 176.600 -0.028 0.000 0.994 105 E CA 1.064 57.446 56.400 -0.030 0.000 0.801 105 E CB 0.183 29.884 29.700 0.003 0.000 0.743 105 E HN 0.535 nan 8.360 nan 0.000 0.453 106 K N 0.759 121.143 120.400 -0.027 0.000 2.281 106 K HA -0.132 4.189 4.320 0.002 0.000 0.203 106 K C 1.699 178.291 176.600 -0.013 0.000 1.046 106 K CA 0.922 57.201 56.287 -0.014 0.000 0.938 106 K CB -0.017 32.478 32.500 -0.009 0.000 0.737 106 K HN 0.030 nan 8.250 nan 0.000 0.458 107 K N 0.092 120.465 120.400 -0.045 0.000 2.367 107 K HA 0.192 4.513 4.320 0.002 0.000 0.194 107 K C 1.507 178.073 176.600 -0.057 0.000 1.027 107 K CA 0.000 56.261 56.287 -0.045 0.000 1.075 107 K CB 0.297 32.732 32.500 -0.109 0.000 0.845 107 K HN 0.085 nan 8.250 nan 0.000 0.529 108 M N 0.320 119.887 119.600 -0.055 0.000 2.629 108 M HA -0.070 4.411 4.480 0.002 0.000 0.257 108 M C 1.931 178.258 176.300 0.045 0.000 1.071 108 M CA 0.808 56.100 55.300 -0.013 0.000 1.077 108 M CB -0.213 32.400 32.600 0.022 0.000 1.423 108 M HN 0.163 nan 8.290 nan 0.000 0.508 109 A N 1.033 123.879 122.820 0.043 0.000 1.943 109 A HA -0.050 4.271 4.320 0.002 0.000 0.213 109 A C 1.690 179.311 177.584 0.063 0.000 1.181 109 A CA 0.991 53.054 52.037 0.044 0.000 0.653 109 A CB -0.656 18.360 19.000 0.026 0.000 0.833 109 A HN 0.559 nan 8.150 nan 0.000 0.451 110 N N -1.387 117.385 118.700 0.119 0.000 2.272 110 N HA -0.069 4.672 4.740 0.002 0.000 0.185 110 N C -0.842 174.693 175.510 0.041 0.000 1.014 110 N CA 0.688 53.817 53.050 0.131 0.000 0.870 110 N CB -0.056 38.627 38.487 0.326 0.000 0.975 110 N HN 0.398 nan 8.380 nan 0.000 0.433 111 F N -0.012 119.891 119.950 -0.078 0.000 2.496 111 F HA 0.238 4.766 4.527 0.002 0.000 0.341 111 F C 0.760 176.559 175.800 -0.002 0.000 1.134 111 F CA -0.798 57.169 58.000 -0.055 0.000 0.968 111 F CB 1.845 40.744 39.000 -0.168 0.000 1.205 111 F HN -0.278 nan 8.300 nan 0.000 0.436 112 Q N 0.543 120.409 119.800 0.109 0.000 2.204 112 Q HA -0.041 4.300 4.340 0.002 0.000 0.198 112 Q C 1.220 177.284 176.000 0.106 0.000 0.946 112 Q CA 0.885 56.737 55.803 0.081 0.000 0.859 112 Q CB -0.352 28.401 28.738 0.024 0.000 0.946 112 Q HN 0.613 nan 8.270 nan 0.000 0.474 113 N N 0.394 119.172 118.700 0.129 0.000 2.523 113 N HA 0.096 4.837 4.740 0.002 0.000 0.208 113 N C -0.949 174.692 175.510 0.219 0.000 1.313 113 N CA 0.056 53.187 53.050 0.135 0.000 0.853 113 N CB -0.276 38.285 38.487 0.124 0.000 1.090 113 N HN 0.224 nan 8.380 nan 0.000 0.463 114 F N 0.846 120.811 119.950 0.024 0.000 2.411 114 F HA 0.530 5.058 4.527 0.002 0.000 0.352 114 F C 0.057 175.784 175.800 -0.122 0.000 1.123 114 F CA -1.356 56.616 58.000 -0.047 0.000 1.044 114 F CB 0.428 39.344 39.000 -0.140 0.000 1.135 114 F HN -0.201 nan 8.300 nan 0.000 0.461 115 K N 6.790 126.761 120.400 -0.714 0.000 2.334 115 K HA 0.609 4.930 4.320 0.002 0.000 0.265 115 K C -2.850 173.127 176.600 -1.039 0.000 1.039 115 K CA -1.818 54.067 56.287 -0.669 0.000 0.920 115 K CB -0.157 nan 32.500 nan 0.000 1.160 115 K HN 0.536 nan 8.250 nan 0.000 0.451 116 P HA 0.205 nan 4.420 nan 0.000 0.266 116 P C 0.945 178.069 177.300 -0.294 0.000 1.193 116 P CA 0.159 62.713 63.100 -0.910 0.000 0.770 116 P CB 1.254 32.692 31.700 -0.437 0.000 0.836 117 R N 0.233 120.811 120.500 0.130 0.000 2.316 117 R HA 0.240 4.581 4.340 0.002 0.000 0.201 117 R C 0.914 177.275 176.300 0.102 0.000 0.888 117 R CA 0.985 57.155 56.100 0.117 0.000 1.041 117 R CB -0.527 nan 30.300 nan 0.000 1.115 117 R HN 0.632 nan 8.270 nan 0.000 0.559 118 S N -0.335 115.499 115.700 0.223 0.000 2.774 118 S HA 0.546 5.017 4.470 0.002 0.000 0.297 118 S C -0.359 174.369 174.600 0.213 0.000 1.143 118 S CA 0.037 58.288 58.200 0.085 0.000 1.090 118 S CB 0.388 63.550 63.200 -0.065 0.000 1.019 118 S HN 0.786 nan 8.310 nan 0.000 0.482 119 N N 2.558 121.351 118.700 0.155 0.000 2.479 119 N HA 0.521 5.262 4.740 0.002 0.000 0.285 119 N C -0.024 175.515 175.510 0.048 0.000 1.075 119 N CA -0.836 52.285 53.050 0.119 0.000 0.967 119 N CB 0.737 nan 38.487 nan 0.000 1.137 119 N HN 0.853 nan 8.380 nan 0.000 0.472 120 R N 0.083 120.549 120.500 -0.057 0.000 2.615 120 R HA 0.405 4.746 4.340 0.002 0.000 0.270 120 R C -0.629 175.539 176.300 -0.220 0.000 1.081 120 R CA -0.111 55.756 56.100 -0.388 0.000 1.154 120 R CB 0.484 30.563 30.300 -0.369 0.000 1.063 120 R HN 0.818 nan 8.270 nan 0.000 0.519 121 E N 2.109 122.156 120.200 -0.256 0.000 2.454 121 E HA 0.075 4.426 4.350 0.002 0.000 0.315 121 E C -1.334 175.198 176.600 -0.113 0.000 0.907 121 E CA -0.596 55.727 56.400 -0.129 0.000 0.797 121 E CB 0.858 30.514 29.700 -0.074 0.000 1.396 121 E HN 0.527 nan 8.360 nan 0.000 0.389 122 E N 4.371 124.524 120.200 -0.079 0.000 2.398 122 E HA 0.339 4.690 4.350 0.002 0.000 0.263 122 E C 0.341 176.938 176.600 -0.007 0.000 1.046 122 E CA 0.312 56.688 56.400 -0.040 0.000 0.908 122 E CB 0.955 30.637 29.700 -0.030 0.000 0.963 122 E HN 0.649 nan 8.360 nan 0.000 0.431 123 M N -0.932 118.691 119.600 0.038 0.000 3.069 123 M HA 0.431 4.912 4.480 0.002 0.000 0.274 123 M C -1.336 175.026 176.300 0.103 0.000 1.146 123 M CA -1.183 54.137 55.300 0.033 0.000 0.807 123 M CB 1.529 34.119 32.600 -0.016 0.000 1.621 123 M HN -0.142 nan 8.290 nan 0.000 0.521 124 K N 0.770 121.179 120.400 0.016 0.000 2.144 124 K HA 0.320 4.642 4.320 0.002 0.000 0.270 124 K C 0.233 176.791 176.600 -0.070 0.000 1.005 124 K CA -0.323 56.003 56.287 0.064 0.000 0.932 124 K CB 0.819 33.353 32.500 0.057 0.000 1.021 124 K HN 0.747 nan 8.250 nan 0.000 0.462 125 F N 2.435 122.258 119.950 -0.211 0.000 2.115 125 F HA -0.335 4.194 4.527 0.002 0.000 0.300 125 F C 2.430 178.154 175.800 -0.126 0.000 1.092 125 F CA 2.526 60.328 58.000 -0.329 0.000 1.245 125 F CB -0.206 38.482 39.000 -0.519 0.000 0.995 125 F HN 0.854 nan 8.300 nan 0.000 0.481 126 H N -1.582 117.557 119.070 0.115 0.000 2.456 126 H HA -0.065 4.492 4.556 0.002 0.000 0.296 126 H C 1.823 177.138 175.328 -0.023 0.000 1.079 126 H CA 1.783 57.859 56.048 0.048 0.000 1.322 126 H CB -0.827 28.963 29.762 0.047 0.000 1.388 126 H HN 0.438 nan 8.280 nan 0.000 0.538 127 E N -0.287 119.485 120.200 -0.713 0.000 2.072 127 E HA -0.079 4.272 4.350 0.002 0.000 0.190 127 E C 1.617 178.104 176.600 -0.188 0.000 0.982 127 E CA 0.881 57.018 56.400 -0.439 0.000 0.803 127 E CB -0.195 29.265 29.700 -0.401 0.000 0.755 127 E HN 0.488 nan 8.360 nan 0.000 0.453 128 F N 1.570 121.320 119.950 -0.333 0.000 2.102 128 F HA -0.204 4.324 4.527 0.002 0.000 0.298 128 F C 1.960 177.599 175.800 -0.269 0.000 1.105 128 F CA 1.105 58.920 58.000 -0.309 0.000 1.239 128 F CB -0.548 38.173 39.000 -0.464 0.000 0.991 128 F HN -0.211 nan 8.300 nan 0.000 0.474 129 V N 0.844 120.344 119.914 -0.689 0.000 2.490 129 V HA -0.237 3.884 4.120 0.002 0.000 0.250 129 V C 2.746 178.625 176.094 -0.359 0.000 1.061 129 V CA 2.327 64.247 62.300 -0.633 0.000 1.064 129 V CB -1.935 29.722 31.823 -0.276 0.000 0.670 129 V HN 0.578 nan 8.190 nan 0.000 0.461 130 E N 0.340 120.411 120.200 -0.215 0.000 2.046 130 E HA -0.238 4.114 4.350 0.002 0.000 0.190 130 E C 2.379 178.906 176.600 -0.123 0.000 0.982 130 E CA 1.544 57.878 56.400 -0.111 0.000 0.800 130 E CB -0.675 nan 29.700 nan 0.000 0.756 130 E HN 0.463 nan 8.360 nan 0.000 0.449 131 K N -0.509 119.813 120.400 -0.129 0.000 2.152 131 K HA -0.035 4.286 4.320 0.002 0.000 0.206 131 K C 2.274 178.815 176.600 -0.099 0.000 1.048 131 K CA 1.319 57.562 56.287 -0.075 0.000 0.933 131 K CB -0.765 31.725 32.500 -0.017 0.000 0.721 131 K HN 0.371 nan 8.250 nan 0.000 0.447 132 L N 0.928 122.012 121.223 -0.233 0.000 2.023 132 L HA 0.011 4.352 4.340 0.002 0.000 0.205 132 L C 3.046 179.828 176.870 -0.147 0.000 1.073 132 L CA 2.673 57.371 54.840 -0.236 0.000 0.745 132 L CB -1.304 40.443 42.059 -0.520 0.000 0.900 132 L HN 0.518 nan 8.230 nan 0.000 0.435 133 Q N -0.689 119.017 119.800 -0.156 0.000 2.096 133 Q HA -0.279 4.062 4.340 0.002 0.000 0.204 133 Q C 2.087 178.054 176.000 -0.055 0.000 0.982 133 Q CA 2.289 58.037 55.803 -0.091 0.000 0.850 133 Q CB -1.964 26.725 28.738 -0.082 0.000 0.901 133 Q HN 0.650 nan 8.270 nan 0.000 0.422 134 D N -0.930 119.439 120.400 -0.052 0.000 2.144 134 D HA -0.103 4.539 4.640 0.002 0.000 0.199 134 D C 2.070 178.361 176.300 -0.015 0.000 0.984 134 D CA 2.537 56.522 54.000 -0.026 0.000 0.834 134 D CB -0.690 40.097 40.800 -0.021 0.000 0.955 134 D HN 0.920 nan 8.370 nan 0.000 0.465 135 I N 0.129 120.689 120.570 -0.017 0.000 2.315 135 I HA 0.097 4.268 4.170 0.002 0.000 0.248 135 I C 2.875 178.994 176.117 0.004 0.000 1.117 135 I CA 2.493 63.795 61.300 0.003 0.000 1.404 135 I CB -2.046 nan 38.000 nan 0.000 1.071 135 I HN 0.617 nan 8.210 nan 0.000 0.419 136 Q N -0.107 119.688 119.800 -0.009 0.000 2.378 136 Q HA 0.048 4.389 4.340 0.002 0.000 0.205 136 Q C 2.150 178.150 176.000 -0.001 0.000 0.954 136 Q CA 2.134 57.935 55.803 -0.003 0.000 0.901 136 Q CB -1.325 nan 28.738 nan 0.000 0.981 136 Q HN 1.112 nan 8.270 nan 0.000 0.483 137 Q N 0.002 119.799 119.800 -0.005 0.000 1.965 137 Q HA -0.027 4.315 4.340 0.002 0.000 0.200 137 Q C 2.375 178.378 176.000 0.004 0.000 0.981 137 Q CA 2.435 58.236 55.803 -0.002 0.000 0.834 137 Q CB -1.188 nan 28.738 nan 0.000 0.900 137 Q HN 0.992 nan 8.270 nan 0.000 0.426 138 R N 0.249 120.753 120.500 0.006 0.000 2.325 138 R HA 0.432 4.773 4.340 0.002 0.000 0.214 138 R C 1.865 178.172 176.300 0.013 0.000 0.961 138 R CA 1.125 57.231 56.100 0.009 0.000 1.086 138 R CB -1.486 nan 30.300 nan 0.000 1.037 138 R HN 1.877 nan 8.270 nan 0.000 0.493 139 G N -0.163 108.645 108.800 0.013 0.000 2.341 139 G HA2 -0.129 3.832 3.960 0.002 0.000 0.292 139 G HA3 -0.129 3.832 3.960 0.002 0.000 0.292 139 G C 0.846 175.760 174.900 0.023 0.000 1.021 139 G CA 0.475 45.586 45.100 0.018 0.000 0.905 139 G HN 1.256 nan 8.290 nan 0.000 0.508 140 G N -1.746 107.069 108.800 0.024 0.000 2.712 140 G HA2 0.575 4.536 3.960 0.002 0.000 0.258 140 G HA3 0.575 4.536 3.960 0.002 0.000 0.258 140 G C 0.791 175.714 174.900 0.038 0.000 1.241 140 G CA 0.976 46.093 45.100 0.029 0.000 0.923 140 G HN 1.281 nan 8.290 nan 0.000 0.548 141 E N -1.352 118.873 120.200 0.042 0.000 2.447 141 E HA 0.189 4.540 4.350 0.002 0.000 0.204 141 E C 1.053 177.691 176.600 0.063 0.000 0.977 141 E CA 0.612 57.044 56.400 0.053 0.000 0.950 141 E CB -0.298 nan 29.700 nan 0.000 0.975 141 E HN 0.729 nan 8.360 nan 0.000 0.496 142 E N 0.262 120.496 120.200 0.058 0.000 2.459 142 E HA 0.165 4.516 4.350 0.002 0.000 0.264 142 E C -0.278 176.388 176.600 0.109 0.000 1.055 142 E CA 0.039 56.480 56.400 0.069 0.000 0.957 142 E CB 0.390 30.127 29.700 0.062 0.000 0.952 142 E HN 0.321 nan 8.360 nan 0.000 0.448 143 R N 1.779 122.370 120.500 0.152 0.000 2.686 143 R HA 0.520 4.861 4.340 0.002 0.000 0.283 143 R C -1.249 175.305 176.300 0.422 0.000 0.978 143 R CA -0.750 55.512 56.100 0.271 0.000 0.897 143 R CB 1.930 32.437 30.300 0.346 0.000 1.192 143 R HN 0.269 nan 8.270 nan 0.000 0.457 144 L N 1.912 123.379 121.223 0.407 0.000 2.341 144 L HA 0.608 4.949 4.340 0.002 0.000 0.267 144 L C -1.161 175.872 176.870 0.271 0.000 1.009 144 L CA -0.947 54.146 54.840 0.421 0.000 0.819 144 L CB 1.588 43.873 42.059 0.378 0.000 1.323 144 L HN 0.663 nan 8.230 nan 0.000 0.425 145 Y N 0.777 121.100 120.300 0.038 0.000 2.317 145 Y HA 0.533 5.084 4.550 0.002 0.000 0.329 145 Y C -0.568 175.248 175.900 -0.141 0.000 1.101 145 Y CA -0.936 57.014 58.100 -0.251 0.000 1.228 145 Y CB 1.728 39.646 38.460 -0.903 0.000 1.123 145 Y HN 0.551 nan 8.280 nan 0.000 0.457 146 L N 6.544 127.761 121.223 -0.009 0.000 2.319 146 L HA 0.584 4.925 4.340 0.002 0.000 0.280 146 L C -0.736 176.166 176.870 0.052 0.000 1.099 146 L CA 0.127 54.835 54.840 -0.220 0.000 0.828 146 L CB 0.840 42.384 42.059 -0.858 0.000 1.150 146 L HN 0.785 nan 8.230 nan 0.000 0.442 147 Q N 3.679 123.537 119.800 0.098 0.000 2.444 147 Q HA 0.463 4.804 4.340 0.002 0.000 0.251 147 Q C -1.497 174.587 176.000 0.139 0.000 0.939 147 Q CA -0.421 55.439 55.803 0.095 0.000 0.740 147 Q CB 2.060 30.790 28.738 -0.014 0.000 1.308 147 Q HN 0.746 nan 8.270 nan 0.000 0.461 148 Q N 1.301 121.185 119.800 0.139 0.000 2.285 148 Q HA 0.353 4.695 4.340 0.002 0.000 0.269 148 Q C -1.087 174.956 176.000 0.071 0.000 1.030 148 Q CA -0.226 55.630 55.803 0.089 0.000 0.788 148 Q CB 2.048 30.848 28.738 0.102 0.000 1.266 148 Q HN 0.474 nan 8.270 nan 0.000 0.438 149 T N 2.085 116.654 114.554 0.026 0.000 2.932 149 T HA 0.212 4.564 4.350 0.002 0.000 0.312 149 T C -0.305 174.390 174.700 -0.009 0.000 1.071 149 T CA -0.238 61.885 62.100 0.038 0.000 1.128 149 T CB 0.224 69.100 68.868 0.014 0.000 0.984 149 T HN 0.450 nan 8.240 nan 0.000 0.549 150 L N 4.598 125.844 121.223 0.037 0.000 2.283 150 L HA 0.345 4.686 4.340 0.002 0.000 0.287 150 L C 0.632 177.431 176.870 -0.118 0.000 1.073 150 L CA -0.960 53.866 54.840 -0.024 0.000 0.822 150 L CB -0.820 41.278 42.059 0.064 0.000 1.186 150 L HN 0.881 nan 8.230 nan 0.000 0.436 151 N N 1.104 119.706 118.700 -0.162 0.000 2.681 151 N HA 0.443 5.185 4.740 0.002 0.000 0.311 151 N C 0.918 176.316 175.510 -0.186 0.000 1.303 151 N CA -0.118 52.837 53.050 -0.159 0.000 0.926 151 N CB 0.129 38.527 38.487 -0.148 0.000 1.136 151 N HN 0.356 nan 8.380 nan 0.000 0.592 152 D N -2.110 118.201 120.400 -0.149 0.000 2.349 152 D HA -0.012 4.629 4.640 0.002 0.000 0.224 152 D C 1.149 177.379 176.300 -0.117 0.000 1.029 152 D CA 0.959 54.875 54.000 -0.140 0.000 0.879 152 D CB -0.894 nan 40.800 nan 0.000 0.906 152 D HN 0.694 nan 8.370 nan 0.000 0.528 153 T N -1.602 112.883 114.554 -0.114 0.000 3.235 153 T HA 0.318 4.669 4.350 0.002 0.000 0.251 153 T C 0.771 175.430 174.700 -0.067 0.000 1.060 153 T CA 0.395 62.444 62.100 -0.084 0.000 0.949 153 T CB -1.065 67.754 68.868 -0.081 0.000 1.020 153 T HN 0.551 nan 8.240 nan 0.000 0.564 154 V N -0.892 118.968 119.914 -0.090 0.000 2.644 154 V HA 0.862 4.983 4.120 0.002 0.000 0.295 154 V C 1.001 177.051 176.094 -0.074 0.000 1.053 154 V CA -0.986 61.273 62.300 -0.069 0.000 0.987 154 V CB 0.463 32.229 31.823 -0.095 0.000 1.006 154 V HN 0.352 nan 8.190 nan 0.000 0.472 155 G N 2.360 111.114 108.800 -0.077 0.000 2.760 155 G HA2 0.314 4.275 3.960 0.002 0.000 0.236 155 G HA3 0.314 4.275 3.960 0.002 0.000 0.236 155 G C 1.017 175.877 174.900 -0.066 0.000 1.243 155 G CA 0.294 45.344 45.100 -0.083 0.000 0.850 155 G HN 1.584 nan 8.290 nan 0.000 0.595 156 R N 0.099 120.568 120.500 -0.052 0.000 2.105 156 R HA -0.086 4.255 4.340 0.002 0.000 0.239 156 R C 2.650 178.952 176.300 0.002 0.000 1.135 156 R CA 2.238 58.323 56.100 -0.025 0.000 0.967 156 R CB -1.138 nan 30.300 nan 0.000 0.861 156 R HN 0.500 nan 8.270 nan 0.000 0.442 157 K N 0.219 120.610 120.400 -0.015 0.000 2.002 157 K HA 0.014 4.335 4.320 0.002 0.000 0.209 157 K C 2.333 179.010 176.600 0.129 0.000 1.048 157 K CA 1.296 57.608 56.287 0.043 0.000 0.930 157 K CB -0.535 31.934 32.500 -0.051 0.000 0.714 157 K HN 0.472 nan 8.250 nan 0.000 0.438 158 I N 1.035 121.641 120.570 0.060 0.000 2.248 158 I HA -0.192 3.980 4.170 0.002 0.000 0.248 158 I C 2.302 178.540 176.117 0.200 0.000 1.107 158 I CA 1.386 62.770 61.300 0.141 0.000 1.373 158 I CB -1.396 36.574 38.000 -0.050 0.000 1.055 158 I HN 0.006 nan 8.210 nan 0.000 0.418 159 V N -0.056 119.904 119.914 0.078 0.000 2.427 159 V HA -0.249 3.873 4.120 0.002 0.000 0.248 159 V C 2.630 178.805 176.094 0.135 0.000 1.051 159 V CA 1.203 63.537 62.300 0.056 0.000 1.048 159 V CB -0.496 31.317 31.823 -0.015 0.000 0.666 159 V HN 0.299 nan 8.190 nan 0.000 0.456 160 M N -0.189 119.492 119.600 0.135 0.000 2.067 160 M HA -0.162 4.319 4.480 0.002 0.000 0.260 160 M C 2.107 178.518 176.300 0.185 0.000 1.069 160 M CA 1.823 57.210 55.300 0.145 0.000 1.117 160 M CB -1.296 31.386 32.600 0.136 0.000 1.334 160 M HN 0.349 nan 8.290 nan 0.000 0.407 161 D N -0.194 120.361 120.400 0.258 0.000 2.133 161 D HA -0.201 4.440 4.640 0.002 0.000 0.192 161 D C 1.858 178.180 176.300 0.035 0.000 1.001 161 D CA 1.249 55.422 54.000 0.289 0.000 0.844 161 D CB -0.550 40.621 40.800 0.619 0.000 0.944 161 D HN 0.253 nan 8.370 nan 0.000 0.447 162 F N 0.816 120.626 119.950 -0.233 0.000 2.126 162 F HA -0.127 4.401 4.527 0.002 0.000 0.299 162 F C 2.337 177.949 175.800 -0.313 0.000 1.096 162 F CA 0.988 58.544 58.000 -0.740 0.000 1.255 162 F CB -0.172 38.687 39.000 -0.235 0.000 0.997 162 F HN -0.073 nan 8.300 nan 0.000 0.479 163 L N -1.085 120.257 121.223 0.198 0.000 2.201 163 L HA -0.102 4.239 4.340 0.002 0.000 0.212 163 L C 2.456 179.535 176.870 0.347 0.000 1.105 163 L CA 1.073 56.092 54.840 0.297 0.000 0.775 163 L CB -1.089 41.076 42.059 0.178 0.000 0.913 163 L HN 0.220 nan 8.230 nan 0.000 0.440 164 G N -0.842 108.093 108.800 0.225 0.000 2.848 164 G HA2 -0.082 3.879 3.960 0.002 0.000 0.208 164 G HA3 -0.082 3.879 3.960 0.002 0.000 0.208 164 G C 0.511 175.595 174.900 0.307 0.000 1.152 164 G CA -0.352 44.900 45.100 0.253 0.000 0.789 164 G HN -0.002 nan 8.290 nan 0.000 0.531 165 F N 0.549 120.511 119.950 0.020 0.000 2.490 165 F HA 0.176 4.703 4.527 0.001 0.000 0.336 165 F C 0.948 176.453 175.800 -0.492 0.000 1.178 165 F CA -1.611 56.157 58.000 -0.387 0.000 1.301 165 F CB 0.332 38.857 39.000 -0.791 0.000 1.175 165 F HN -0.008 nan 8.300 nan 0.000 0.593 166 N N 2.109 120.640 118.700 -0.281 0.000 2.971 166 N HA -0.047 4.695 4.740 0.002 0.000 0.294 166 N C 0.684 176.079 175.510 -0.192 0.000 1.210 166 N CA -0.021 52.922 53.050 -0.178 0.000 1.157 166 N CB -0.392 37.996 38.487 -0.166 0.000 1.450 166 N HN 0.479 nan 8.380 nan 0.000 0.527 167 W N 1.193 122.577 121.300 0.139 0.000 2.374 167 W HA -0.101 4.560 4.660 0.002 0.000 0.288 167 W C 2.130 178.688 176.519 0.065 0.000 1.218 167 W CA 0.393 57.813 57.345 0.125 0.000 1.245 167 W CB -0.312 29.231 29.460 0.138 0.000 1.126 167 W HN 0.439 nan 8.180 nan 0.000 0.545 168 N N -0.410 118.427 118.700 0.228 0.000 2.149 168 N HA -0.263 4.478 4.740 0.002 0.000 0.188 168 N C 1.443 176.984 175.510 0.051 0.000 1.019 168 N CA 1.954 55.080 53.050 0.127 0.000 0.857 168 N CB -0.669 37.877 38.487 0.098 0.000 0.997 168 N HN 0.259 nan 8.380 nan 0.000 0.426 169 W N 0.531 121.757 121.300 -0.125 0.000 2.408 169 W HA 0.137 4.800 4.660 0.004 0.000 0.311 169 W C 2.123 178.483 176.519 -0.264 0.000 1.190 169 W CA 0.912 58.128 57.345 -0.214 0.000 1.321 169 W CB -0.588 28.698 29.460 -0.290 0.000 1.143 169 W HN 0.093 nan 8.180 nan 0.000 0.501 170 I N 1.143 121.505 120.570 -0.346 0.000 2.202 170 I HA -0.361 3.810 4.170 0.002 0.000 0.242 170 I C 1.999 177.872 176.117 -0.407 0.000 1.091 170 I CA 1.686 62.610 61.300 -0.627 0.000 1.368 170 I CB -0.517 37.300 38.000 -0.305 0.000 1.058 170 I HN -0.007 nan 8.210 nan 0.000 0.410 171 N N 0.670 119.327 118.700 -0.072 0.000 2.094 171 N HA -0.249 4.492 4.740 0.002 0.000 0.191 171 N C 1.912 177.311 175.510 -0.185 0.000 1.023 171 N CA 1.414 54.465 53.050 0.001 0.000 0.857 171 N CB -0.585 37.977 38.487 0.125 0.000 1.013 171 N HN 0.194 nan 8.380 nan 0.000 0.426 172 K N 0.842 121.075 120.400 -0.279 0.000 2.097 172 K HA -0.019 4.303 4.320 0.002 0.000 0.205 172 K C 1.989 178.287 176.600 -0.503 0.000 1.050 172 K CA 0.879 56.970 56.287 -0.326 0.000 0.938 172 K CB -0.195 32.128 32.500 -0.295 0.000 0.718 172 K HN 0.230 nan 8.250 nan 0.000 0.442 173 Q N 0.446 119.785 119.800 -0.769 0.000 2.050 173 Q HA -0.180 4.162 4.340 0.002 0.000 0.202 173 Q C 2.308 177.755 176.000 -0.920 0.000 0.980 173 Q CA 2.258 57.507 55.803 -0.924 0.000 0.840 173 Q CB -0.548 27.453 28.738 -1.228 0.000 0.898 173 Q HN 0.760 nan 8.270 nan 0.000 0.424 174 Q N -0.420 118.916 119.800 -0.772 0.000 2.152 174 Q HA -0.162 4.180 4.340 0.002 0.000 0.206 174 Q C 1.817 177.579 176.000 -0.398 0.000 0.985 174 Q CA 1.767 57.217 55.803 -0.588 0.000 0.863 174 Q CB -0.324 28.282 28.738 -0.219 0.000 0.904 174 Q HN 0.406 nan 8.270 nan 0.000 0.422 175 G N 0.699 109.307 108.800 -0.319 0.000 2.414 175 G HA2 -0.227 3.734 3.960 0.002 0.000 0.215 175 G HA3 -0.227 3.734 3.960 0.002 0.000 0.215 175 G C 1.258 176.007 174.900 -0.253 0.000 1.188 175 G CA 0.789 45.761 45.100 -0.212 0.000 0.783 175 G HN 0.297 nan 8.290 nan 0.000 0.537 176 K N -0.072 120.126 120.400 -0.336 0.000 2.283 176 K HA 0.036 4.357 4.320 0.002 0.000 0.202 176 K C 2.205 178.604 176.600 -0.336 0.000 1.048 176 K CA 0.598 56.703 56.287 -0.302 0.000 0.948 176 K CB 0.106 32.418 32.500 -0.314 0.000 0.742 176 K HN 0.026 nan 8.250 nan 0.000 0.458 177 R N -0.793 119.387 120.500 -0.534 0.000 2.334 177 R HA 0.161 4.503 4.340 0.002 0.000 0.216 177 R C 1.007 177.184 176.300 -0.205 0.000 0.905 177 R CA 0.628 56.416 56.100 -0.520 0.000 1.064 177 R CB 0.097 29.645 30.300 -1.254 0.000 1.046 177 R HN 0.337 nan 8.270 nan 0.000 0.508 178 G N 0.723 109.431 108.800 -0.154 0.000 2.166 178 G HA2 -0.239 3.723 3.960 0.002 0.000 0.260 178 G HA3 -0.239 3.723 3.960 0.002 0.000 0.260 178 G C -0.120 174.897 174.900 0.195 0.000 0.986 178 G CA 0.256 45.372 45.100 0.026 0.000 0.683 178 G HN 0.153 nan 8.290 nan 0.000 0.527 179 W N 0.388 121.687 121.300 -0.002 0.000 2.124 179 W HA 0.487 5.148 4.660 0.002 0.000 0.356 179 W C 1.339 177.921 176.519 0.105 0.000 1.302 179 W CA -0.008 57.367 57.345 0.050 0.000 1.293 179 W CB -0.359 29.119 29.460 0.029 0.000 1.199 179 W HN 0.347 nan 8.180 nan 0.000 0.606 180 G N 0.673 109.699 108.800 0.377 0.000 2.624 180 G HA2 0.355 4.316 3.960 0.002 0.000 0.217 180 G HA3 0.355 4.316 3.960 0.002 0.000 0.217 180 G C -0.527 174.579 174.900 0.344 0.000 1.506 180 G CA -0.617 44.643 45.100 0.267 0.000 1.072 180 G HN 0.503 nan 8.290 nan 0.000 0.568 181 Q N -1.101 118.843 119.800 0.240 0.000 2.227 181 Q HA 0.548 4.889 4.340 0.002 0.000 0.245 181 Q C -0.495 175.565 176.000 0.100 0.000 0.926 181 Q CA -0.927 55.005 55.803 0.215 0.000 0.895 181 Q CB 1.752 30.561 28.738 0.119 0.000 1.230 181 Q HN 0.357 nan 8.270 nan 0.000 0.450 182 L N 2.940 124.125 121.223 -0.064 0.000 2.562 182 L HA 0.025 4.366 4.340 0.002 0.000 0.271 182 L C 0.971 177.765 176.870 -0.128 0.000 1.167 182 L CA 1.032 55.584 54.840 -0.481 0.000 0.917 182 L CB 0.740 42.582 42.059 -0.361 0.000 1.187 182 L HN 1.012 nan 8.230 nan 0.000 0.482 183 T N 0.180 114.689 114.554 -0.075 0.000 2.976 183 T HA 0.222 4.574 4.350 0.002 0.000 0.257 183 T C 0.644 175.368 174.700 0.040 0.000 1.051 183 T CA 0.554 62.654 62.100 -0.001 0.000 1.141 183 T CB -0.174 68.690 68.868 -0.007 0.000 0.881 183 T HN 0.806 nan 8.240 nan 0.000 0.461 184 S N -0.243 115.519 115.700 0.105 0.000 2.643 184 S HA 0.538 5.009 4.470 0.002 0.000 0.266 184 S C -2.247 172.460 174.600 0.177 0.000 1.130 184 S CA -1.301 56.989 58.200 0.150 0.000 0.817 184 S CB 0.902 64.197 63.200 0.157 0.000 1.107 184 S HN 0.346 nan 8.310 nan 0.000 0.471 185 N N 0.022 118.810 118.700 0.147 0.000 2.461 185 N HA 0.614 5.356 4.740 0.002 0.000 0.284 185 N C -1.757 173.825 175.510 0.120 0.000 1.049 185 N CA -0.402 52.668 53.050 0.033 0.000 0.889 185 N CB 1.735 40.271 38.487 0.082 0.000 1.365 185 N HN 0.629 nan 8.380 nan 0.000 0.499 186 L N 2.616 123.903 121.223 0.106 0.000 2.295 186 L HA 0.592 4.933 4.340 0.002 0.000 0.285 186 L C -1.245 175.686 176.870 0.101 0.000 1.035 186 L CA -0.854 54.079 54.840 0.154 0.000 0.806 186 L CB 1.002 43.225 42.059 0.274 0.000 1.214 186 L HN 0.494 nan 8.230 nan 0.000 0.426 187 L N 6.070 127.391 121.223 0.164 0.000 2.275 187 L HA 0.615 4.957 4.340 0.002 0.000 0.288 187 L C -1.506 175.471 176.870 0.179 0.000 1.046 187 L CA 0.050 55.017 54.840 0.212 0.000 0.805 187 L CB 0.966 43.213 42.059 0.313 0.000 1.193 187 L HN 0.532 nan 8.230 nan 0.000 0.426 188 L N 6.944 128.259 121.223 0.153 0.000 2.349 188 L HA 0.570 4.911 4.340 0.002 0.000 0.278 188 L C -0.628 176.381 176.870 0.232 0.000 0.996 188 L CA -0.011 54.943 54.840 0.190 0.000 0.825 188 L CB 1.613 43.774 42.059 0.170 0.000 1.243 188 L HN 0.514 nan 8.230 nan 0.000 0.412 189 I N 2.298 123.011 120.570 0.239 0.000 2.418 189 I HA 0.800 4.971 4.170 0.002 0.000 0.287 189 I C 0.360 176.525 176.117 0.079 0.000 1.008 189 I CA -0.313 61.098 61.300 0.185 0.000 1.104 189 I CB 1.966 40.108 38.000 0.237 0.000 1.264 189 I HN 0.684 nan 8.210 nan 0.000 0.438 190 G N 5.590 114.317 108.800 -0.121 0.000 2.642 190 G HA2 0.722 4.683 3.960 0.002 0.000 0.293 190 G HA3 0.722 4.683 3.960 0.002 0.000 0.293 190 G C -1.024 173.724 174.900 -0.254 0.000 1.341 190 G CA -0.862 43.920 45.100 -0.530 0.000 0.916 190 G HN 0.370 nan 8.290 nan 0.000 0.474 191 M N 1.188 120.646 119.600 -0.237 0.000 2.274 191 M HA 0.249 4.731 4.480 0.002 0.000 0.344 191 M C 0.592 176.856 176.300 -0.059 0.000 1.161 191 M CA -0.448 54.811 55.300 -0.068 0.000 1.126 191 M CB 1.120 33.731 32.600 0.019 0.000 1.522 191 M HN 0.697 nan 8.290 nan 0.000 0.461 192 E N 0.738 120.939 120.200 0.001 0.000 2.492 192 E HA 0.145 4.496 4.350 0.002 0.000 0.266 192 E C 0.990 177.620 176.600 0.051 0.000 1.047 192 E CA 0.275 56.692 56.400 0.029 0.000 0.968 192 E CB -0.095 29.634 29.700 0.047 0.000 0.960 192 E HN 0.917 nan 8.360 nan 0.000 0.452 193 G N 2.109 110.948 108.800 0.065 0.000 2.284 193 G HA2 -0.330 3.631 3.960 0.002 0.000 0.261 193 G HA3 -0.330 3.631 3.960 0.002 0.000 0.261 193 G C 0.111 175.109 174.900 0.163 0.000 0.997 193 G CA 0.267 45.424 45.100 0.094 0.000 0.621 193 G HN 0.587 nan 8.290 nan 0.000 0.534 194 N N 0.095 118.871 118.700 0.127 0.000 2.395 194 N HA 0.407 5.148 4.740 0.002 0.000 0.246 194 N C -0.034 175.618 175.510 0.236 0.000 1.246 194 N CA 0.551 53.711 53.050 0.182 0.000 0.879 194 N CB 1.279 39.653 38.487 -0.189 0.000 1.098 194 N HN 0.322 nan 8.380 nan 0.000 0.444 195 V N 1.218 121.356 119.914 0.373 0.000 2.638 195 V HA 0.338 4.459 4.120 0.002 0.000 0.306 195 V C -0.233 175.998 176.094 0.229 0.000 1.052 195 V CA -0.709 61.750 62.300 0.265 0.000 0.885 195 V CB 2.211 34.238 31.823 0.341 0.000 0.999 195 V HN 0.596 nan 8.190 nan 0.000 0.424 196 T N 7.033 121.632 114.554 0.075 0.000 2.801 196 T HA 0.404 4.755 4.350 0.002 0.000 0.306 196 T C -2.614 172.032 174.700 -0.091 0.000 1.020 196 T CA -1.150 60.969 62.100 0.033 0.000 0.948 196 T CB 1.513 70.409 68.868 0.047 0.000 0.962 196 T HN 0.383 nan 8.240 nan 0.000 0.465 197 P HA 0.155 nan 4.420 nan 0.000 0.269 197 P C -0.420 176.886 177.300 0.009 0.000 1.211 197 P CA -0.366 62.665 63.100 -0.115 0.000 0.781 197 P CB 0.393 32.061 31.700 -0.054 0.000 0.877 198 A N 2.915 125.673 122.820 -0.102 0.000 2.567 198 A HA 0.266 4.587 4.320 0.002 0.000 0.240 198 A C 0.410 178.190 177.584 0.327 0.000 1.053 198 A CA 0.770 52.872 52.037 0.109 0.000 0.755 198 A CB -0.781 18.250 19.000 0.051 0.000 0.978 198 A HN 0.793 nan 8.150 nan 0.000 0.507 199 H N -0.177 118.971 119.070 0.129 0.000 2.967 199 H HA 0.569 5.126 4.556 0.002 0.000 0.318 199 H C -1.574 173.554 175.328 -0.333 0.000 1.375 199 H CA -0.546 55.462 56.048 -0.068 0.000 1.132 199 H CB 0.615 30.232 29.762 -0.241 0.000 1.848 199 H HN 0.844 nan 8.280 nan 0.000 0.524 200 Y N 0.256 120.203 120.300 -0.588 0.000 2.570 200 Y HA 0.890 5.441 4.550 0.002 0.000 0.345 200 Y C -1.156 174.596 175.900 -0.247 0.000 1.014 200 Y CA -0.855 56.922 58.100 -0.540 0.000 1.063 200 Y CB 1.482 39.415 38.460 -0.879 0.000 1.272 200 Y HN 0.972 nan 8.280 nan 0.000 0.477 201 A N 1.199 124.031 122.820 0.020 0.000 2.350 201 A HA 0.584 4.905 4.320 0.002 0.000 0.318 201 A C -0.196 177.240 177.584 -0.247 0.000 1.132 201 A CA -0.928 51.043 52.037 -0.109 0.000 0.811 201 A CB 1.223 20.258 19.000 0.058 0.000 1.313 201 A HN 0.925 nan 8.150 nan 0.000 0.454 202 E N -0.193 119.805 120.200 -0.337 0.000 2.476 202 E HA 0.089 4.440 4.350 0.002 0.000 0.196 202 E C -0.341 176.061 176.600 -0.330 0.000 1.029 202 E CA 0.205 56.321 56.400 -0.473 0.000 0.896 202 E CB 0.426 29.949 29.700 -0.295 0.000 1.012 202 E HN 0.618 nan 8.360 nan 0.000 0.475 203 Q N 0.405 120.066 119.800 -0.232 0.000 2.433 203 Q HA 0.282 4.623 4.340 0.002 0.000 0.279 203 Q C -0.536 175.416 176.000 -0.081 0.000 1.105 203 Q CA -0.945 54.779 55.803 -0.131 0.000 0.815 203 Q CB 1.813 30.505 28.738 -0.076 0.000 1.403 203 Q HN -0.021 nan 8.270 nan 0.000 0.435 204 Q N 1.581 121.232 119.800 -0.248 0.000 2.352 204 Q HA 0.223 4.564 4.340 0.002 0.000 0.260 204 Q C -0.660 175.224 176.000 -0.193 0.000 0.976 204 Q CA 0.202 55.724 55.803 -0.468 0.000 0.881 204 Q CB 0.608 28.492 28.738 -1.423 0.000 1.235 204 Q HN 0.399 nan 8.270 nan 0.000 0.419 205 N N 1.796 120.341 118.700 -0.259 0.000 2.352 205 N HA 0.340 5.081 4.740 0.002 0.000 0.291 205 N C -1.963 173.428 175.510 -0.198 0.000 1.040 205 N CA -0.428 52.471 53.050 -0.251 0.000 0.864 205 N CB 0.785 39.087 38.487 -0.308 0.000 1.440 205 N HN 0.229 nan 8.380 nan 0.000 0.483 206 F N 3.172 123.208 119.950 0.143 0.000 2.375 206 F HA 0.416 4.945 4.527 0.003 0.000 0.361 206 F C -0.385 175.500 175.800 0.142 0.000 1.117 206 F CA -0.957 57.157 58.000 0.189 0.000 1.037 206 F CB 0.616 39.709 39.000 0.155 0.000 1.192 206 F HN 0.348 nan 8.300 nan 0.000 0.452 207 F N 4.210 124.234 119.950 0.123 0.000 2.313 207 F HA 0.661 5.189 4.527 0.002 0.000 0.369 207 F C -0.030 175.774 175.800 0.005 0.000 1.109 207 F CA -0.764 57.234 58.000 -0.004 0.000 1.132 207 F CB 0.334 39.280 39.000 -0.091 0.000 1.291 207 F HN 0.489 nan 8.300 nan 0.000 0.496 208 A N 5.771 128.506 122.820 -0.142 0.000 2.316 208 A HA 0.389 4.710 4.320 0.002 0.000 0.311 208 A C -0.233 177.157 177.584 -0.324 0.000 1.339 208 A CA -0.571 51.344 52.037 -0.204 0.000 0.960 208 A CB 0.151 19.041 19.000 -0.183 0.000 1.152 208 A HN 0.716 nan 8.150 nan 0.000 0.547 209 Q N 1.915 121.570 119.800 -0.243 0.000 2.327 209 Q HA 0.535 4.876 4.340 0.002 0.000 0.254 209 Q C 0.046 175.903 176.000 -0.238 0.000 0.952 209 Q CA 0.481 56.144 55.803 -0.232 0.000 0.884 209 Q CB 0.718 29.382 28.738 -0.122 0.000 1.224 209 Q HN 0.684 nan 8.270 nan 0.000 0.422 210 I N 1.319 121.763 120.570 -0.209 0.000 4.046 210 I HA 0.256 4.427 4.170 0.002 0.000 0.285 210 I C 0.065 176.099 176.117 -0.138 0.000 1.183 210 I CA -0.057 61.125 61.300 -0.197 0.000 1.337 210 I CB 0.530 38.422 38.000 -0.180 0.000 1.478 210 I HN 0.423 nan 8.210 nan 0.000 0.452 211 K N 0.970 121.318 120.400 -0.087 0.000 2.482 211 K HA 0.553 4.875 4.320 0.002 0.000 0.251 211 K C -0.449 176.118 176.600 -0.056 0.000 0.936 211 K CA 0.078 56.336 56.287 -0.049 0.000 0.791 211 K CB 1.861 34.384 32.500 0.037 0.000 1.213 211 K HN 0.216 nan 8.250 nan 0.000 0.428 212 G N 1.947 110.710 108.800 -0.062 0.000 2.760 212 G HA2 -0.234 3.728 3.960 0.002 0.000 0.246 212 G HA3 -0.234 3.728 3.960 0.002 0.000 0.246 212 G C -1.801 172.989 174.900 -0.183 0.000 1.359 212 G CA -0.657 44.452 45.100 0.015 0.000 0.861 212 G HN 0.447 nan 8.290 nan 0.000 0.541 213 Y N 0.294 120.607 120.300 0.022 0.000 2.409 213 Y HA 0.709 5.259 4.550 0.001 0.000 0.343 213 Y C 0.719 176.598 175.900 -0.035 0.000 0.973 213 Y CA -0.605 57.479 58.100 -0.025 0.000 1.064 213 Y CB 2.429 40.839 38.460 -0.084 0.000 1.207 213 Y HN 0.559 nan 8.280 nan 0.000 0.452 214 K N 2.520 122.964 120.400 0.073 0.000 2.397 214 K HA 0.443 4.764 4.320 0.002 0.000 0.253 214 K C -0.896 175.717 176.600 0.021 0.000 0.932 214 K CA -1.052 55.287 56.287 0.087 0.000 0.795 214 K CB 2.395 35.016 32.500 0.200 0.000 1.159 214 K HN 0.545 nan 8.250 nan 0.000 0.424 215 R N 2.874 123.386 120.500 0.021 0.000 2.229 215 R HA 0.315 4.656 4.340 0.002 0.000 0.328 215 R C -1.254 175.099 176.300 0.088 0.000 1.009 215 R CA -0.368 55.739 56.100 0.012 0.000 0.864 215 R CB 0.468 30.792 30.300 0.040 0.000 1.085 215 R HN 0.659 nan 8.270 nan 0.000 0.453 216 C N 6.833 126.156 119.300 0.038 0.000 2.281 216 C HA 0.491 4.952 4.460 0.002 0.000 0.323 216 C C 0.045 175.077 174.990 0.070 0.000 1.270 216 C CA -0.803 58.222 59.018 0.013 0.000 1.559 216 C CB -0.015 27.630 27.740 -0.159 0.000 2.239 216 C HN 0.730 nan 8.230 nan 0.000 0.488 217 I N 4.582 125.240 120.570 0.147 0.000 2.355 217 I HA 0.380 4.551 4.170 0.002 0.000 0.288 217 I C -0.639 175.419 176.117 -0.098 0.000 0.999 217 I CA -0.223 61.102 61.300 0.042 0.000 1.163 217 I CB 0.854 38.920 38.000 0.111 0.000 1.316 217 I HN 0.322 nan 8.210 nan 0.000 0.454 218 L N 7.052 128.174 121.223 -0.168 0.000 2.331 218 L HA 0.585 4.927 4.340 0.002 0.000 0.275 218 L C -0.789 175.938 176.870 -0.237 0.000 1.022 218 L CA -0.222 54.598 54.840 -0.033 0.000 0.812 218 L CB 1.199 43.351 42.059 0.156 0.000 1.257 218 L HN 0.271 nan 8.230 nan 0.000 0.435 219 F N 2.278 122.473 119.950 0.409 0.000 2.529 219 F HA 0.572 5.100 4.527 0.002 0.000 0.320 219 F C -2.111 173.670 175.800 -0.031 0.000 1.118 219 F CA -2.190 55.937 58.000 0.211 0.000 0.915 219 F CB 1.550 40.565 39.000 0.025 0.000 1.161 219 F HN 0.317 nan 8.300 nan 0.000 0.445 220 P HA 0.141 nan 4.420 nan 0.000 0.272 220 P C -2.195 174.799 177.300 -0.509 0.000 1.230 220 P CA -1.204 61.114 63.100 -1.304 0.000 0.788 220 P CB 0.406 31.565 31.700 -0.902 0.000 0.949 221 P HA -0.214 nan 4.420 nan 0.000 0.216 221 P C 0.747 178.026 177.300 -0.035 0.000 1.150 221 P CA 1.661 64.658 63.100 -0.171 0.000 0.843 221 P CB -0.432 31.154 31.700 -0.190 0.000 0.787 222 D N -0.959 119.376 120.400 -0.109 0.000 2.407 222 D HA -0.165 4.476 4.640 0.002 0.000 0.234 222 D C 1.113 177.400 176.300 -0.022 0.000 1.029 222 D CA 0.786 54.755 54.000 -0.051 0.000 0.937 222 D CB -1.049 39.717 40.800 -0.057 0.000 0.882 222 D HN 0.269 nan 8.370 nan 0.000 0.531 223 Q N -1.186 118.607 119.800 -0.012 0.000 2.188 223 Q HA 0.154 4.495 4.340 0.002 0.000 0.212 223 Q C 0.544 176.459 176.000 -0.141 0.000 0.846 223 Q CA -0.534 55.207 55.803 -0.102 0.000 0.989 223 Q CB -0.076 28.559 28.738 -0.172 0.000 1.114 223 Q HN 0.271 nan 8.270 nan 0.000 0.488 224 F N 2.038 121.936 119.950 -0.087 0.000 2.115 224 F HA -0.282 4.246 4.527 0.002 0.000 0.300 224 F C 1.496 177.150 175.800 -0.244 0.000 1.092 224 F CA 1.955 59.939 58.000 -0.028 0.000 1.245 224 F CB 0.377 39.389 39.000 0.021 0.000 0.995 224 F HN 0.097 nan 8.300 nan 0.000 0.481 225 E N -0.587 119.632 120.200 0.032 0.000 2.160 225 E HA -0.196 4.155 4.350 0.002 0.000 0.195 225 E C 2.080 178.349 176.600 -0.552 0.000 0.991 225 E CA 1.663 57.951 56.400 -0.187 0.000 0.810 225 E CB -0.679 28.974 29.700 -0.079 0.000 0.742 225 E HN 0.481 nan 8.360 nan 0.000 0.466 226 C N -0.476 118.555 119.300 -0.449 0.000 2.799 226 C HA 0.285 4.746 4.460 0.002 0.000 0.267 226 C C 1.906 176.678 174.990 -0.364 0.000 1.257 226 C CA -0.287 58.512 59.018 -0.366 0.000 1.702 226 C CB -0.616 26.961 27.740 -0.272 0.000 1.934 226 C HN 0.314 nan 8.230 nan 0.000 0.594 227 L N -1.645 119.165 121.223 -0.689 0.000 2.638 227 L HA 0.222 4.563 4.340 0.002 0.000 0.232 227 L C -0.072 176.471 176.870 -0.545 0.000 1.099 227 L CA -0.004 54.386 54.840 -0.751 0.000 0.883 227 L CB -0.123 40.963 42.059 -1.621 0.000 1.136 227 L HN 0.247 nan 8.230 nan 0.000 0.492 228 Y N -0.074 119.892 120.300 -0.557 0.000 2.983 228 Y HA -0.179 4.372 4.550 0.002 0.000 0.185 228 Y C -1.980 173.690 175.900 -0.383 0.000 1.476 228 Y CA -1.092 56.743 58.100 -0.442 0.000 0.866 228 Y CB -1.864 36.340 38.460 -0.426 0.000 1.331 228 Y HN 0.184 nan 8.280 nan 0.000 0.403 229 P HA -0.016 nan 4.420 nan 0.000 0.269 229 P C 0.137 177.462 177.300 0.041 0.000 1.215 229 P CA 0.075 63.255 63.100 0.132 0.000 0.780 229 P CB 0.733 32.631 31.700 0.329 0.000 0.898 230 Y N 1.556 121.844 120.300 -0.020 0.000 2.459 230 Y HA 0.076 4.627 4.550 0.002 0.000 0.349 230 Y C -1.204 174.687 175.900 -0.016 0.000 1.266 230 Y CA -1.000 57.026 58.100 -0.124 0.000 1.483 230 Y CB -1.340 36.921 38.460 -0.332 0.000 1.362 230 Y HN 0.339 nan 8.280 nan 0.000 0.628 231 P HA -0.045 nan 4.420 nan 0.000 0.269 231 P C 0.590 177.995 177.300 0.175 0.000 1.209 231 P CA 0.191 63.423 63.100 0.220 0.000 0.776 231 P CB 0.644 32.532 31.700 0.314 0.000 0.876 232 V N 2.332 122.325 119.914 0.133 0.000 2.324 232 V HA -0.284 3.837 4.120 0.002 0.000 0.250 232 V C 1.554 177.580 176.094 -0.115 0.000 1.060 232 V CA 2.094 64.384 62.300 -0.016 0.000 1.042 232 V CB -1.479 30.277 31.823 -0.111 0.000 0.650 232 V HN 0.672 nan 8.190 nan 0.000 0.450 233 H N -2.490 116.664 119.070 0.139 0.000 2.555 233 H HA 0.064 4.622 4.556 0.002 0.000 0.269 233 H C 1.217 176.579 175.328 0.058 0.000 0.988 233 H CA 0.290 56.426 56.048 0.147 0.000 1.178 233 H CB -0.200 29.710 29.762 0.248 0.000 1.373 233 H HN 0.451 nan 8.280 nan 0.000 0.588 234 H N 0.990 119.948 119.070 -0.187 0.000 2.629 234 H HA 0.001 4.558 4.556 0.002 0.000 0.357 234 H C -1.697 173.264 175.328 -0.612 0.000 1.121 234 H CA -1.962 53.575 56.048 -0.851 0.000 1.406 234 H CB 1.522 30.777 29.762 -0.844 0.000 1.456 234 H HN 0.020 nan 8.280 nan 0.000 0.579 235 P HA -0.112 nan 4.420 nan 0.000 0.217 235 P C 0.753 177.800 177.300 -0.422 0.000 1.148 235 P CA 1.294 63.983 63.100 -0.684 0.000 0.828 235 P CB 0.176 31.290 31.700 -0.978 0.000 0.783 236 C N -1.089 118.031 119.300 -0.299 0.000 2.480 236 C HA 0.181 4.643 4.460 0.002 0.000 0.317 236 C C 0.878 175.749 174.990 -0.199 0.000 1.300 236 C CA -1.022 57.760 59.018 -0.393 0.000 1.706 236 C CB -2.399 24.722 27.740 -1.032 0.000 1.840 236 C HN 0.244 nan 8.230 nan 0.000 0.596 237 D N 0.951 121.286 120.400 -0.108 0.000 2.629 237 D HA -0.069 4.572 4.640 0.002 0.000 0.228 237 D C 1.092 177.331 176.300 -0.102 0.000 1.127 237 D CA 1.212 55.185 54.000 -0.045 0.000 0.855 237 D CB 0.377 41.133 40.800 -0.073 0.000 1.180 237 D HN 0.492 nan 8.370 nan 0.000 0.484 238 R N 0.116 120.529 120.500 -0.145 0.000 3.653 238 R HA -0.207 4.134 4.340 0.002 0.000 0.485 238 R C -0.060 176.092 176.300 -0.247 0.000 0.840 238 R CA 0.922 56.701 56.100 -0.536 0.000 1.409 238 R CB -1.494 28.341 30.300 -0.774 0.000 2.089 238 R HN 0.628 nan 8.270 nan 0.000 0.482 239 Q N 0.447 120.297 119.800 0.082 0.000 2.215 239 Q HA 0.488 4.829 4.340 0.002 0.000 0.256 239 Q C -0.235 176.038 176.000 0.455 0.000 0.972 239 Q CA -0.365 55.602 55.803 0.273 0.000 0.889 239 Q CB 2.023 30.867 28.738 0.177 0.000 1.281 239 Q HN 0.009 nan 8.270 nan 0.000 0.456 240 S N 0.434 116.371 115.700 0.396 0.000 2.565 240 S HA 0.034 4.505 4.470 0.002 0.000 0.274 240 S C 0.512 175.062 174.600 -0.084 0.000 1.309 240 S CA -0.160 58.099 58.200 0.099 0.000 1.043 240 S CB 0.694 63.861 63.200 -0.054 0.000 0.939 240 S HN 0.610 nan 8.310 nan 0.000 0.504 241 Q N 2.073 121.578 119.800 -0.492 0.000 2.432 241 Q HA 0.117 4.458 4.340 0.002 0.000 0.205 241 Q C -0.019 175.569 176.000 -0.687 0.000 0.945 241 Q CA 0.202 55.546 55.803 -0.766 0.000 0.924 241 Q CB 0.185 28.314 28.738 -1.016 0.000 1.016 241 Q HN 0.529 nan 8.270 nan 0.000 0.503 242 V N 2.537 121.983 119.914 -0.781 0.000 2.521 242 V HA -0.019 4.102 4.120 0.002 0.000 0.286 242 V C 0.126 176.078 176.094 -0.238 0.000 1.034 242 V CA -0.286 61.579 62.300 -0.725 0.000 1.045 242 V CB 0.863 32.112 31.823 -0.957 0.000 0.974 242 V HN 0.129 nan 8.190 nan 0.000 0.480 243 D N 4.376 124.691 120.400 -0.141 0.000 2.374 243 D HA 0.111 4.752 4.640 0.002 0.000 0.240 243 D C 0.765 177.150 176.300 0.141 0.000 1.229 243 D CA -0.283 53.745 54.000 0.045 0.000 0.895 243 D CB 0.591 41.419 40.800 0.047 0.000 1.046 243 D HN 0.357 nan 8.370 nan 0.000 0.498 244 F N 1.880 121.803 119.950 -0.045 0.000 2.236 244 F HA -0.155 4.373 4.527 0.002 0.000 0.302 244 F C 1.923 177.908 175.800 0.307 0.000 1.073 244 F CA 0.807 58.866 58.000 0.098 0.000 1.336 244 F CB -0.146 38.886 39.000 0.054 0.000 1.040 244 F HN 0.412 nan 8.300 nan 0.000 0.507 245 D N -1.235 119.445 120.400 0.467 0.000 2.249 245 D HA -0.060 4.581 4.640 0.002 0.000 0.205 245 D C 0.595 177.025 176.300 0.216 0.000 0.962 245 D CA 0.853 55.083 54.000 0.383 0.000 0.860 245 D CB -0.138 40.887 40.800 0.376 0.000 0.955 245 D HN 0.173 nan 8.370 nan 0.000 0.505 246 N N 0.475 119.255 118.700 0.132 0.000 2.716 246 N HA 0.117 4.858 4.740 0.002 0.000 0.245 246 N C -2.857 172.615 175.510 -0.064 0.000 1.495 246 N CA -1.321 51.755 53.050 0.043 0.000 0.759 246 N CB 1.065 39.583 38.487 0.052 0.000 1.261 246 N HN -0.203 nan 8.380 nan 0.000 0.515 247 P HA 0.096 nan 4.420 nan 0.000 0.267 247 P C -0.687 176.299 177.300 -0.523 0.000 1.209 247 P CA 0.093 62.941 63.100 -0.420 0.000 0.763 247 P CB 0.842 32.215 31.700 -0.545 0.000 0.816 248 D N 3.144 123.386 120.400 -0.264 0.000 2.453 248 D HA 0.032 4.673 4.640 0.002 0.000 0.223 248 D C 0.448 176.617 176.300 -0.219 0.000 1.183 248 D CA -0.462 53.401 54.000 -0.228 0.000 0.933 248 D CB -0.002 40.678 40.800 -0.200 0.000 1.038 248 D HN 0.210 nan 8.370 nan 0.000 0.513 249 Y N 1.178 121.479 120.300 0.002 0.000 2.497 249 Y HA -0.119 4.432 4.550 0.002 0.000 0.292 249 Y C 2.396 178.249 175.900 -0.079 0.000 1.137 249 Y CA 0.352 58.459 58.100 0.012 0.000 1.285 249 Y CB -0.151 38.341 38.460 0.053 0.000 0.991 249 Y HN 0.293 nan 8.280 nan 0.000 0.556 250 E N -0.194 119.990 120.200 -0.027 0.000 2.051 250 E HA -0.097 4.254 4.350 0.002 0.000 0.189 250 E C 2.178 178.629 176.600 -0.247 0.000 0.979 250 E CA 1.097 57.440 56.400 -0.096 0.000 0.803 250 E CB -0.171 29.468 29.700 -0.101 0.000 0.761 250 E HN 0.574 nan 8.360 nan 0.000 0.451 251 R N -0.851 119.335 120.500 -0.523 0.000 2.119 251 R HA 0.075 4.417 4.340 0.002 0.000 0.222 251 R C 0.274 175.941 176.300 -1.055 0.000 1.088 251 R CA 0.796 56.348 56.100 -0.915 0.000 0.984 251 R CB 0.082 29.453 30.300 -1.548 0.000 0.884 251 R HN 0.282 nan 8.270 nan 0.000 0.447 252 F N 1.002 120.697 119.950 -0.426 0.000 2.530 252 F HA 0.329 4.857 4.527 0.002 0.000 0.318 252 F C -1.705 174.059 175.800 -0.060 0.000 1.356 252 F CA -3.028 54.507 58.000 -0.775 0.000 1.135 252 F CB 0.947 39.356 39.000 -0.984 0.000 1.315 252 F HN -0.169 nan 8.300 nan 0.000 0.549 253 P HA -0.237 nan 4.420 nan 0.000 0.216 253 P C 0.578 178.059 177.300 0.302 0.000 1.154 253 P CA 1.752 65.001 63.100 0.248 0.000 0.865 253 P CB 0.249 32.042 31.700 0.154 0.000 0.789 254 N N -1.519 117.415 118.700 0.390 0.000 2.571 254 N HA -0.052 4.689 4.740 0.002 0.000 0.189 254 N C 1.195 176.828 175.510 0.206 0.000 1.154 254 N CA -0.086 53.100 53.050 0.226 0.000 0.907 254 N CB -0.747 37.802 38.487 0.103 0.000 0.977 254 N HN 0.061 nan 8.380 nan 0.000 0.449 255 F N 1.544 121.634 119.950 0.233 0.000 2.451 255 F HA -0.019 4.509 4.527 0.002 0.000 0.299 255 F C 1.809 177.662 175.800 0.089 0.000 1.101 255 F CA 1.020 59.077 58.000 0.094 0.000 1.436 255 F CB 0.059 39.141 39.000 0.137 0.000 1.074 255 F HN 0.088 nan 8.300 nan 0.000 0.553 256 Q N -0.528 119.313 119.800 0.070 0.000 2.435 256 Q HA -0.079 4.262 4.340 0.002 0.000 0.207 256 Q C 0.803 176.716 176.000 -0.144 0.000 0.956 256 Q CA 1.084 56.819 55.803 -0.114 0.000 0.917 256 Q CB -0.207 28.413 28.738 -0.197 0.000 0.997 256 Q HN 0.547 nan 8.270 nan 0.000 0.497 257 N N -0.872 117.745 118.700 -0.138 0.000 2.205 257 N HA 0.076 4.817 4.740 0.002 0.000 0.201 257 N C -0.530 174.867 175.510 -0.189 0.000 1.128 257 N CA -0.198 52.775 53.050 -0.129 0.000 0.867 257 N CB 1.293 39.731 38.487 -0.081 0.000 0.996 257 N HN -0.091 nan 8.380 nan 0.000 0.503 258 V N 1.758 121.461 119.914 -0.351 0.000 2.572 258 V HA 0.165 4.286 4.120 0.002 0.000 0.291 258 V C -0.430 175.533 176.094 -0.218 0.000 1.039 258 V CA 0.059 62.097 62.300 -0.437 0.000 1.055 258 V CB 0.860 32.113 31.823 -0.950 0.000 0.969 258 V HN -0.141 nan 8.190 nan 0.000 0.482 259 V N 7.066 126.949 119.914 -0.051 0.000 2.407 259 V HA 0.691 4.813 4.120 0.002 0.000 0.291 259 V C 0.593 176.807 176.094 0.200 0.000 1.018 259 V CA 0.043 62.383 62.300 0.067 0.000 0.842 259 V CB 1.295 33.118 31.823 0.001 0.000 0.996 259 V HN 0.996 nan 8.190 nan 0.000 0.426 260 G N 2.962 111.871 108.800 0.180 0.000 2.521 260 G HA2 0.647 4.608 3.960 0.002 0.000 0.323 260 G HA3 0.647 4.608 3.960 0.002 0.000 0.323 260 G C -1.641 173.214 174.900 -0.075 0.000 1.211 260 G CA -0.510 44.523 45.100 -0.113 0.000 0.979 260 G HN 0.506 nan 8.290 nan 0.000 0.490 261 Y N -0.102 120.122 120.300 -0.127 0.000 2.350 261 Y HA 0.435 4.986 4.550 0.002 0.000 0.338 261 Y C 0.495 176.376 175.900 -0.031 0.000 0.961 261 Y CA -0.712 57.388 58.100 0.000 0.000 1.100 261 Y CB 2.070 40.577 38.460 0.078 0.000 1.179 261 Y HN 0.770 nan 8.280 nan 0.000 0.454 262 E N 0.998 121.286 120.200 0.146 0.000 2.423 262 E HA 0.873 5.224 4.350 0.002 0.000 0.269 262 E C -1.383 175.275 176.600 0.095 0.000 0.948 262 E CA -1.010 55.453 56.400 0.106 0.000 0.802 262 E CB 2.892 32.664 29.700 0.119 0.000 1.339 262 E HN 0.458 nan 8.360 nan 0.000 0.445 263 T N -0.394 114.199 114.554 0.066 0.000 2.843 263 T HA 0.273 4.624 4.350 0.002 0.000 0.337 263 T C -2.069 172.632 174.700 0.002 0.000 1.754 263 T CA -0.603 61.531 62.100 0.057 0.000 1.052 263 T CB 1.468 70.369 68.868 0.055 0.000 1.588 263 T HN 0.355 nan 8.240 nan 0.000 0.493 264 V N 3.735 123.639 119.914 -0.018 0.000 2.417 264 V HA 0.696 4.817 4.120 0.002 0.000 0.291 264 V C 0.278 176.383 176.094 0.018 0.000 1.024 264 V CA -0.564 61.659 62.300 -0.128 0.000 0.861 264 V CB 1.409 32.892 31.823 -0.567 0.000 0.985 264 V HN 0.803 nan 8.190 nan 0.000 0.436 265 V N 2.578 122.508 119.914 0.027 0.000 2.630 265 V HA 1.084 5.205 4.120 0.002 0.000 0.305 265 V C 0.322 176.381 176.094 -0.060 0.000 1.046 265 V CA -0.098 62.227 62.300 0.043 0.000 0.934 265 V CB 1.320 33.201 31.823 0.098 0.000 1.003 265 V HN 0.908 nan 8.190 nan 0.000 0.451 266 G N 1.932 110.633 108.800 -0.165 0.000 2.798 266 G HA2 0.717 4.678 3.960 0.002 0.000 0.286 266 G HA3 0.717 4.678 3.960 0.002 0.000 0.286 266 G C -3.274 171.414 174.900 -0.354 0.000 1.389 266 G CA -2.116 42.635 45.100 -0.582 0.000 0.894 266 G HN 0.632 nan 8.290 nan 0.000 0.488 267 P HA 0.119 nan 4.420 nan 0.000 0.255 267 P C 0.970 178.166 177.300 -0.174 0.000 1.151 267 P CA 2.352 65.312 63.100 -0.233 0.000 0.767 267 P CB 0.466 32.058 31.700 -0.179 0.000 0.736 268 G N 2.293 110.979 108.800 -0.190 0.000 2.213 268 G HA2 -0.178 3.783 3.960 0.002 0.000 0.236 268 G HA3 -0.178 3.783 3.960 0.002 0.000 0.236 268 G C -0.063 174.725 174.900 -0.186 0.000 0.991 268 G CA -0.354 44.636 45.100 -0.183 0.000 0.629 268 G HN 0.487 nan 8.290 nan 0.000 0.517 269 D N 0.251 120.562 120.400 -0.149 0.000 2.264 269 D HA 0.553 5.195 4.640 0.002 0.000 0.249 269 D C 0.069 176.302 176.300 -0.112 0.000 1.070 269 D CA -0.009 53.923 54.000 -0.113 0.000 0.912 269 D CB 2.174 42.949 40.800 -0.042 0.000 1.193 269 D HN 0.149 nan 8.370 nan 0.000 0.427 270 V N 2.549 122.398 119.914 -0.109 0.000 2.483 270 V HA 0.208 4.329 4.120 0.002 0.000 0.297 270 V C -0.490 175.658 176.094 0.091 0.000 1.027 270 V CA -0.867 61.399 62.300 -0.056 0.000 0.855 270 V CB 1.793 33.469 31.823 -0.245 0.000 0.995 270 V HN 0.296 nan 8.190 nan 0.000 0.424 271 L N 6.090 127.439 121.223 0.209 0.000 2.272 271 L HA 0.534 4.875 4.340 0.002 0.000 0.289 271 L C -0.878 176.140 176.870 0.247 0.000 1.032 271 L CA -0.339 54.604 54.840 0.172 0.000 0.810 271 L CB 1.036 43.128 42.059 0.055 0.000 1.205 271 L HN 0.650 nan 8.230 nan 0.000 0.422 272 Y N 6.600 126.954 120.300 0.090 0.000 2.504 272 Y HA 0.469 5.020 4.550 0.002 0.000 0.351 272 Y C -0.460 175.292 175.900 -0.247 0.000 0.988 272 Y CA -1.074 57.009 58.100 -0.029 0.000 1.239 272 Y CB 0.248 38.740 38.460 0.053 0.000 1.128 272 Y HN 0.531 nan 8.280 nan 0.000 0.525 273 I N 10.386 130.538 120.570 -0.697 0.000 2.310 273 I HA 0.259 4.430 4.170 0.002 0.000 0.287 273 I C -2.236 173.277 176.117 -1.006 0.000 1.073 273 I CA -2.130 58.694 61.300 -0.794 0.000 1.216 273 I CB 0.680 38.302 38.000 -0.630 0.000 1.415 273 I HN 0.476 nan 8.210 nan 0.000 0.480 274 P HA 0.004 nan 4.420 nan 0.000 0.269 274 P C -0.026 177.115 177.300 -0.264 0.000 1.215 274 P CA -0.387 62.161 63.100 -0.920 0.000 0.780 274 P CB 0.614 31.776 31.700 -0.896 0.000 0.898 275 M N 3.519 123.036 119.600 -0.138 0.000 2.261 275 M HA -0.081 4.400 4.480 0.002 0.000 0.350 275 M C -0.129 176.267 176.300 0.160 0.000 1.343 275 M CA 0.859 56.113 55.300 -0.076 0.000 1.003 275 M CB -0.648 31.875 32.600 -0.129 0.000 1.848 275 M HN 0.468 nan 8.290 nan 0.000 0.456 276 Y N 0.507 120.870 120.300 0.106 0.000 4.766 276 Y HA -0.272 4.279 4.550 0.002 0.000 0.289 276 Y C -0.634 175.236 175.900 -0.050 0.000 0.965 276 Y CA 1.094 59.193 58.100 -0.001 0.000 1.738 276 Y CB -1.968 36.455 38.460 -0.061 0.000 1.062 276 Y HN 0.730 nan 8.280 nan 0.000 0.440 277 W N 1.586 122.898 121.300 0.021 0.000 2.304 277 W HA 0.372 5.034 4.660 0.003 0.000 0.313 277 W C 0.213 176.832 176.519 0.166 0.000 1.323 277 W CA -0.400 56.990 57.345 0.074 0.000 1.223 277 W CB 0.051 29.495 29.460 -0.027 0.000 1.237 277 W HN -0.018 nan 8.180 nan 0.000 0.535 278 W N 4.839 126.342 121.300 0.340 0.000 2.158 278 W HA 0.173 4.834 4.660 0.002 0.000 0.339 278 W C 0.673 177.382 176.519 0.317 0.000 1.294 278 W CA 0.239 57.763 57.345 0.298 0.000 1.231 278 W CB 0.155 29.825 29.460 0.351 0.000 1.143 278 W HN 0.252 nan 8.180 nan 0.000 0.571 279 H N 0.383 119.559 119.070 0.175 0.000 2.856 279 H HA 0.323 4.880 4.556 0.002 0.000 0.355 279 H C -1.807 173.558 175.328 0.060 0.000 1.079 279 H CA -1.001 55.078 56.048 0.052 0.000 1.240 279 H CB 1.065 30.752 29.762 -0.125 0.000 1.701 279 H HN 0.698 nan 8.280 nan 0.000 0.527 280 H N 3.519 122.662 119.070 0.123 0.000 2.481 280 H HA 0.635 5.192 4.556 0.002 0.000 0.333 280 H C -1.182 174.215 175.328 0.115 0.000 1.066 280 H CA -0.619 55.478 56.048 0.082 0.000 1.209 280 H CB 0.925 30.736 29.762 0.082 0.000 1.445 280 H HN 0.579 nan 8.280 nan 0.000 0.488 281 I N 5.545 126.051 120.570 -0.106 0.000 2.499 281 I HA 0.242 4.413 4.170 0.002 0.000 0.288 281 I C -1.018 175.109 176.117 0.015 0.000 1.048 281 I CA -0.662 60.657 61.300 0.031 0.000 1.062 281 I CB 1.876 39.928 38.000 0.086 0.000 1.238 281 I HN 0.719 nan 8.210 nan 0.000 0.426 282 E N 4.296 124.573 120.200 0.128 0.000 2.272 282 E HA 0.527 4.878 4.350 0.002 0.000 0.269 282 E C -1.416 175.268 176.600 0.140 0.000 0.877 282 E CA -0.855 55.641 56.400 0.159 0.000 0.755 282 E CB 2.021 31.884 29.700 0.271 0.000 1.192 282 E HN 0.323 nan 8.360 nan 0.000 0.422 283 S N 3.310 119.075 115.700 0.109 0.000 2.465 283 S HA 0.216 4.687 4.470 0.002 0.000 0.279 283 S C 0.614 175.260 174.600 0.077 0.000 1.201 283 S CA -0.721 57.524 58.200 0.075 0.000 1.053 283 S CB 0.155 63.362 63.200 0.012 0.000 0.953 283 S HN 0.369 nan 8.310 nan 0.000 0.488 284 L N 3.539 124.804 121.223 0.071 0.000 2.554 284 L HA -0.009 4.332 4.340 0.002 0.000 0.293 284 L C 0.223 177.135 176.870 0.069 0.000 1.252 284 L CA 0.034 54.910 54.840 0.061 0.000 0.862 284 L CB -0.279 41.811 42.059 0.051 0.000 1.113 284 L HN 0.488 nan 8.230 nan 0.000 0.510 285 L N 3.826 125.086 121.223 0.061 0.000 2.456 285 L HA 0.062 4.403 4.340 0.002 0.000 0.272 285 L C 1.001 177.907 176.870 0.059 0.000 1.189 285 L CA -0.137 54.734 54.840 0.053 0.000 0.846 285 L CB -0.050 42.030 42.059 0.035 0.000 1.111 285 L HN 0.686 nan 8.230 nan 0.000 0.475 286 N N 2.064 120.797 118.700 0.054 0.000 2.693 286 N HA -0.188 4.553 4.740 0.002 0.000 0.249 286 N C 0.901 176.451 175.510 0.067 0.000 1.119 286 N CA 1.032 54.114 53.050 0.054 0.000 0.717 286 N CB -1.017 37.498 38.487 0.046 0.000 1.071 286 N HN 1.012 nan 8.380 nan 0.000 0.555 287 G N -0.880 107.968 108.800 0.079 0.000 2.986 287 G HA2 0.456 4.417 3.960 0.002 0.000 0.213 287 G HA3 0.456 4.417 3.960 0.002 0.000 0.213 287 G C 0.892 175.857 174.900 0.108 0.000 1.156 287 G CA 0.926 46.091 45.100 0.108 0.000 0.763 287 G HN 0.826 nan 8.290 nan 0.000 0.547 288 G N 0.040 108.887 108.800 0.078 0.000 2.710 288 G HA2 -0.033 3.928 3.960 0.002 0.000 0.668 288 G HA3 -0.033 3.928 3.960 0.002 0.000 0.668 288 G C 0.183 175.118 174.900 0.058 0.000 1.320 288 G CA -0.433 44.707 45.100 0.067 0.000 0.860 288 G HN 1.113 nan 8.290 nan 0.000 0.538 289 I N -1.202 119.397 120.570 0.049 0.000 2.993 289 I HA 0.642 4.813 4.170 0.002 0.000 0.286 289 I C 0.832 176.978 176.117 0.048 0.000 1.215 289 I CA 0.336 61.660 61.300 0.040 0.000 1.393 289 I CB 1.010 39.044 38.000 0.056 0.000 1.371 289 I HN 1.147 nan 8.210 nan 0.000 0.602 290 T N 3.516 118.086 114.554 0.027 0.000 2.907 290 T HA 0.764 5.115 4.350 0.002 0.000 0.292 290 T C -0.542 174.192 174.700 0.057 0.000 1.043 290 T CA -0.784 61.336 62.100 0.033 0.000 1.003 290 T CB 1.790 70.669 68.868 0.020 0.000 1.084 290 T HN 0.582 nan 8.240 nan 0.000 0.483 291 I N 1.464 122.066 120.570 0.053 0.000 2.582 291 I HA 0.580 4.752 4.170 0.002 0.000 0.292 291 I C -0.622 175.492 176.117 -0.005 0.000 1.066 291 I CA -0.760 60.593 61.300 0.088 0.000 1.053 291 I CB 2.711 40.809 38.000 0.164 0.000 1.241 291 I HN 0.787 nan 8.210 nan 0.000 0.421 292 T N 4.180 118.720 114.554 -0.025 0.000 2.923 292 T HA 0.553 4.904 4.350 0.002 0.000 0.311 292 T C -1.022 173.588 174.700 -0.150 0.000 1.183 292 T CA -0.582 61.386 62.100 -0.221 0.000 1.020 292 T CB 2.640 71.219 68.868 -0.482 0.000 1.165 292 T HN 0.189 nan 8.240 nan 0.000 0.482 293 V N 3.484 123.261 119.914 -0.228 0.000 2.577 293 V HA 0.595 4.716 4.120 0.002 0.000 0.303 293 V C -0.804 175.154 176.094 -0.226 0.000 1.042 293 V CA -0.949 61.264 62.300 -0.144 0.000 0.872 293 V CB 1.872 33.646 31.823 -0.083 0.000 0.998 293 V HN 1.024 nan 8.190 nan 0.000 0.423 294 N N 3.240 121.779 118.700 -0.268 0.000 2.471 294 N HA 0.699 5.440 4.740 0.002 0.000 0.288 294 N C -1.423 173.952 175.510 -0.225 0.000 1.220 294 N CA -0.749 52.165 53.050 -0.225 0.000 0.893 294 N CB 1.306 39.467 38.487 -0.545 0.000 1.256 294 N HN 0.272 nan 8.380 nan 0.000 0.534 295 F N -0.529 119.325 119.950 -0.160 0.000 2.553 295 F HA 0.387 4.915 4.527 0.002 0.000 0.335 295 F C -0.799 175.043 175.800 0.070 0.000 1.148 295 F CA -0.727 57.328 58.000 0.091 0.000 0.963 295 F CB 1.155 40.393 39.000 0.397 0.000 1.217 295 F HN 0.295 nan 8.300 nan 0.000 0.441 296 W N 4.064 125.471 121.300 0.179 0.000 2.429 296 W HA 0.448 5.110 4.660 0.003 0.000 0.314 296 W C -1.176 175.279 176.519 -0.107 0.000 1.062 296 W CA -1.097 56.289 57.345 0.068 0.000 1.211 296 W CB 1.497 30.952 29.460 -0.009 0.000 1.305 296 W HN 0.396 nan 8.180 nan 0.000 0.476 297 Y N 1.173 121.610 120.300 0.228 0.000 2.446 297 Y HA 0.189 4.740 4.550 0.002 0.000 0.345 297 Y C 0.552 176.428 175.900 -0.039 0.000 0.984 297 Y CA -0.948 57.227 58.100 0.125 0.000 1.058 297 Y CB 1.430 39.996 38.460 0.177 0.000 1.220 297 Y HN -0.084 nan 8.280 nan 0.000 0.455 298 K N 1.148 121.632 120.400 0.140 0.000 2.382 298 K HA 0.419 4.740 4.320 0.002 0.000 0.275 298 K C 0.576 177.180 176.600 0.008 0.000 1.009 298 K CA -0.055 56.259 56.287 0.045 0.000 0.970 298 K CB 0.566 33.109 32.500 0.070 0.000 0.934 298 K HN 0.950 nan 8.250 nan 0.000 0.479 299 G N 0.409 109.165 108.800 -0.072 0.000 2.684 299 G HA2 0.440 4.402 3.960 0.002 0.000 0.255 299 G HA3 0.440 4.402 3.960 0.002 0.000 0.255 299 G C 0.204 175.160 174.900 0.093 0.000 1.219 299 G CA -0.183 44.857 45.100 -0.100 0.000 0.901 299 G HN 0.969 nan 8.290 nan 0.000 0.548 300 A N 0.620 123.553 122.820 0.187 0.000 2.429 300 A HA 0.513 4.834 4.320 0.002 0.000 0.242 300 A C -0.988 176.678 177.584 0.136 0.000 1.088 300 A CA -0.514 51.646 52.037 0.205 0.000 0.784 300 A CB -0.351 18.782 19.000 0.221 0.000 1.038 300 A HN 0.661 nan 8.150 nan 0.000 0.501 301 P HA 0.214 nan 4.420 nan 0.000 0.274 301 P C -0.538 176.813 177.300 0.084 0.000 1.256 301 P CA -0.136 63.017 63.100 0.088 0.000 0.795 301 P CB 0.161 31.904 31.700 0.072 0.000 1.038 302 T N 1.948 116.544 114.554 0.069 0.000 2.761 302 T HA 0.316 4.667 4.350 0.002 0.000 0.296 302 T C -1.786 172.936 174.700 0.036 0.000 0.934 302 T CA -0.635 61.499 62.100 0.056 0.000 1.091 302 T CB -0.684 68.210 68.868 0.043 0.000 0.896 302 T HN 0.372 nan 8.240 nan 0.000 0.515 303 P HA 0.305 nan 4.420 nan 0.000 0.270 303 P C 0.352 177.654 177.300 0.002 0.000 1.216 303 P CA -0.211 62.897 63.100 0.013 0.000 0.788 303 P CB 0.326 32.027 31.700 0.001 0.000 0.883 307 E N 1.001 120.963 120.200 -0.397 0.000 2.248 307 E HA 0.823 5.174 4.350 0.002 0.000 0.267 307 E C -1.642 174.650 176.600 -0.513 0.000 0.877 307 E CA -0.607 55.595 56.400 -0.329 0.000 0.759 307 E CB 1.865 nan 29.700 nan 0.000 1.182 307 E HN 1.538 nan 8.360 nan 0.000 0.418 308 Y N 1.486 121.776 120.300 -0.017 0.000 2.457 308 Y HA 0.595 5.147 4.550 0.002 0.000 0.333 308 Y C -1.134 174.757 175.900 -0.015 0.000 1.119 308 Y CA -2.039 56.047 58.100 -0.023 0.000 1.143 308 Y CB 1.176 39.622 38.460 -0.024 0.000 1.230 308 Y HN 0.569 nan 8.280 nan 0.000 0.469 309 P HA 0.103 nan 4.420 nan 0.000 0.269 309 P C -1.044 176.264 177.300 0.013 0.000 1.209 309 P CA -0.346 62.821 63.100 0.112 0.000 0.776 309 P CB 1.036 32.770 31.700 0.058 0.000 0.876 310 L N 2.017 123.250 121.223 0.017 0.000 2.417 310 L HA 0.137 4.478 4.340 0.002 0.000 0.268 310 L C 0.927 177.725 176.870 -0.119 0.000 1.158 310 L CA 0.096 54.871 54.840 -0.109 0.000 0.819 310 L CB 0.595 42.607 42.059 -0.078 0.000 1.112 310 L HN 0.292 nan 8.230 nan 0.000 0.458 311 K N 2.048 122.337 120.400 -0.186 0.000 2.168 311 K HA 0.405 4.726 4.320 0.002 0.000 0.258 311 K C 1.146 177.603 176.600 -0.239 0.000 1.010 311 K CA 0.090 56.279 56.287 -0.163 0.000 0.929 311 K CB 1.014 33.438 32.500 -0.128 0.000 0.998 311 K HN 0.783 nan 8.250 nan 0.000 0.479 312 A N 1.561 124.296 122.820 -0.142 0.000 1.892 312 A HA -0.252 4.069 4.320 0.002 0.000 0.218 312 A C 2.059 179.474 177.584 -0.282 0.000 1.188 312 A CA 2.202 54.137 52.037 -0.170 0.000 0.631 312 A CB -1.045 17.894 19.000 -0.103 0.000 0.822 312 A HN 1.015 nan 8.150 nan 0.000 0.447 313 H N -0.698 118.177 119.070 -0.325 0.000 2.489 313 H HA -0.057 4.501 4.556 0.002 0.000 0.293 313 H C 1.629 176.569 175.328 -0.647 0.000 1.066 313 H CA 1.477 57.142 56.048 -0.640 0.000 1.305 313 H CB -0.469 28.855 29.762 -0.730 0.000 1.386 313 H HN 0.662 nan 8.280 nan 0.000 0.551 314 Q N 0.985 120.213 119.800 -0.952 0.000 2.172 314 Q HA -0.028 4.313 4.340 0.002 0.000 0.200 314 Q C 2.147 177.911 176.000 -0.393 0.000 0.964 314 Q CA 0.920 56.338 55.803 -0.640 0.000 0.855 314 Q CB 0.186 28.601 28.738 -0.538 0.000 0.918 314 Q HN 0.501 nan 8.270 nan 0.000 0.444 315 K N 0.054 120.238 120.400 -0.360 0.000 2.148 315 K HA -0.075 4.246 4.320 0.002 0.000 0.204 315 K C 2.020 178.417 176.600 -0.339 0.000 1.050 315 K CA 0.953 57.065 56.287 -0.292 0.000 0.942 315 K CB 0.088 32.427 32.500 -0.268 0.000 0.724 315 K HN 0.011 nan 8.250 nan 0.000 0.446 316 V N 1.369 121.043 119.914 -0.400 0.000 2.427 316 V HA -0.240 3.881 4.120 0.002 0.000 0.248 316 V C 2.332 178.317 176.094 -0.182 0.000 1.051 316 V CA 1.995 64.074 62.300 -0.368 0.000 1.048 316 V CB -0.621 30.999 31.823 -0.338 0.000 0.666 316 V HN 0.334 nan 8.190 nan 0.000 0.456 317 A N 0.020 122.715 122.820 -0.207 0.000 1.902 317 A HA -0.175 4.146 4.320 0.002 0.000 0.217 317 A C 2.191 179.745 177.584 -0.049 0.000 1.181 317 A CA 1.906 53.912 52.037 -0.051 0.000 0.623 317 A CB -0.518 18.435 19.000 -0.079 0.000 0.818 317 A HN 0.502 nan 8.150 nan 0.000 0.443 318 I N -0.809 119.694 120.570 -0.111 0.000 2.179 318 I HA -0.311 3.860 4.170 0.002 0.000 0.242 318 I C 2.747 178.823 176.117 -0.068 0.000 1.088 318 I CA 1.653 62.903 61.300 -0.084 0.000 1.357 318 I CB -0.358 37.578 38.000 -0.106 0.000 1.051 318 I HN 0.350 nan 8.210 nan 0.000 0.409 319 M N -0.329 119.205 119.600 -0.111 0.000 2.159 319 M HA -0.201 4.280 4.480 0.002 0.000 0.263 319 M C 2.759 179.064 176.300 0.009 0.000 1.063 319 M CA 1.566 56.818 55.300 -0.081 0.000 1.110 319 M CB -0.400 32.085 32.600 -0.192 0.000 1.374 319 M HN 0.078 nan 8.290 nan 0.000 0.411 320 R N 0.215 120.737 120.500 0.036 0.000 2.081 320 R HA -0.044 4.297 4.340 0.002 0.000 0.235 320 R C 1.838 178.168 176.300 0.050 0.000 1.131 320 R CA 1.344 57.493 56.100 0.081 0.000 0.960 320 R CB -1.548 28.827 30.300 0.125 0.000 0.856 320 R HN 0.552 nan 8.270 nan 0.000 0.436 321 N N 0.488 119.210 118.700 0.036 0.000 2.084 321 N HA -0.015 4.726 4.740 0.002 0.000 0.190 321 N C 1.804 177.338 175.510 0.040 0.000 1.030 321 N CA 1.457 54.527 53.050 0.033 0.000 0.849 321 N CB -0.297 38.203 38.487 0.022 0.000 1.012 321 N HN 0.174 nan 8.380 nan 0.000 0.423 322 I N 1.939 122.527 120.570 0.030 0.000 2.151 322 I HA -0.228 3.943 4.170 0.002 0.000 0.243 322 I C 1.981 178.143 176.117 0.076 0.000 1.080 322 I CA 1.286 62.608 61.300 0.037 0.000 1.339 322 I CB -1.189 36.821 38.000 0.015 0.000 1.039 322 I HN 0.243 nan 8.210 nan 0.000 0.409 323 E N 0.538 120.795 120.200 0.095 0.000 2.110 323 E HA -0.223 4.128 4.350 0.002 0.000 0.193 323 E C 2.201 178.948 176.600 0.244 0.000 0.988 323 E CA 1.174 57.672 56.400 0.162 0.000 0.804 323 E CB -0.030 29.763 29.700 0.155 0.000 0.745 323 E HN 0.476 nan 8.360 nan 0.000 0.458 324 K N 0.264 120.746 120.400 0.137 0.000 2.001 324 K HA -0.084 4.238 4.320 0.002 0.000 0.208 324 K C 2.210 178.917 176.600 0.177 0.000 1.048 324 K CA 1.318 57.697 56.287 0.153 0.000 0.932 324 K CB -0.099 32.433 32.500 0.054 0.000 0.715 324 K HN 0.078 nan 8.250 nan 0.000 0.437 325 M N 0.820 120.485 119.600 0.108 0.000 2.082 325 M HA -0.232 4.249 4.480 0.002 0.000 0.258 325 M C 2.210 178.557 176.300 0.078 0.000 1.069 325 M CA 1.689 57.036 55.300 0.080 0.000 1.102 325 M CB -0.439 32.194 32.600 0.054 0.000 1.336 325 M HN 0.144 nan 8.290 nan 0.000 0.404 326 L N -0.565 120.710 121.223 0.088 0.000 2.083 326 L HA -0.147 4.195 4.340 0.002 0.000 0.209 326 L C 2.654 179.551 176.870 0.045 0.000 1.083 326 L CA 1.256 56.135 54.840 0.065 0.000 0.752 326 L CB -1.121 40.981 42.059 0.072 0.000 0.899 326 L HN 0.439 nan 8.230 nan 0.000 0.433 327 G N -0.775 108.070 108.800 0.074 0.000 2.418 327 G HA2 -0.243 3.718 3.960 0.002 0.000 0.217 327 G HA3 -0.243 3.718 3.960 0.002 0.000 0.217 327 G C 1.503 176.382 174.900 -0.035 0.000 1.158 327 G CA 0.855 45.906 45.100 -0.082 0.000 0.771 327 G HN 0.312 nan 8.290 nan 0.000 0.545 328 E N 0.520 120.745 120.200 0.042 0.000 2.028 328 E HA 0.112 4.463 4.350 0.002 0.000 0.190 328 E C 3.116 179.725 176.600 0.015 0.000 0.984 328 E CA 0.962 57.381 56.400 0.032 0.000 0.800 328 E CB -0.756 28.975 29.700 0.051 0.000 0.758 328 E HN 0.545 nan 8.360 nan 0.000 0.448 329 A N 0.998 123.831 122.820 0.021 0.000 1.873 329 A HA -0.149 4.172 4.320 0.002 0.000 0.218 329 A C 2.312 179.898 177.584 0.003 0.000 1.193 329 A CA 1.851 53.897 52.037 0.014 0.000 0.629 329 A CB -0.768 18.245 19.000 0.020 0.000 0.826 329 A HN 0.408 nan 8.150 nan 0.000 0.447 330 L N -1.267 119.953 121.223 -0.004 0.000 2.465 330 L HA 0.091 4.432 4.340 0.002 0.000 0.224 330 L C 1.908 178.763 176.870 -0.025 0.000 1.145 330 L CA 0.557 55.389 54.840 -0.014 0.000 0.834 330 L CB -0.510 41.536 42.059 -0.021 0.000 0.944 330 L HN 0.660 nan 8.230 nan 0.000 0.451 331 G N 0.751 109.535 108.800 -0.026 0.000 2.189 331 G HA2 -0.368 3.593 3.960 0.002 0.000 0.267 331 G HA3 -0.368 3.593 3.960 0.002 0.000 0.267 331 G C 0.167 175.037 174.900 -0.050 0.000 0.975 331 G CA 0.496 45.578 45.100 -0.030 0.000 0.644 331 G HN 0.568 nan 8.290 nan 0.000 0.537 332 N N -0.483 118.172 118.700 -0.075 0.000 2.616 332 N HA 0.350 5.092 4.740 0.002 0.000 0.281 332 N C -1.721 173.692 175.510 -0.162 0.000 1.145 332 N CA -1.125 51.862 53.050 -0.104 0.000 0.919 332 N CB 1.645 40.082 38.487 -0.083 0.000 1.509 332 N HN -0.093 nan 8.380 nan 0.000 0.537 333 P HA -0.180 nan 4.420 nan 0.000 0.223 333 P C 0.604 177.783 177.300 -0.201 0.000 1.144 333 P CA 1.077 63.934 63.100 -0.404 0.000 0.783 333 P CB 0.402 31.747 31.700 -0.591 0.000 0.771 334 Q N 0.058 119.746 119.800 -0.187 0.000 2.436 334 Q HA -0.064 4.277 4.340 0.002 0.000 0.209 334 Q C 1.713 177.659 176.000 -0.089 0.000 0.965 334 Q CA 0.928 56.627 55.803 -0.174 0.000 0.910 334 Q CB -0.153 28.460 28.738 -0.208 0.000 0.980 334 Q HN 0.546 nan 8.270 nan 0.000 0.491 335 E N -0.178 119.978 120.200 -0.073 0.000 2.474 335 E HA -0.007 4.345 4.350 0.002 0.000 0.194 335 E C 1.864 178.460 176.600 -0.006 0.000 1.041 335 E CA -0.050 56.329 56.400 -0.036 0.000 0.874 335 E CB 0.436 30.114 29.700 -0.035 0.000 0.914 335 E HN 0.050 nan 8.360 nan 0.000 0.498 336 V N 1.051 120.966 119.914 0.001 0.000 2.255 336 V HA -0.267 3.854 4.120 0.002 0.000 0.247 336 V C 2.389 178.524 176.094 0.068 0.000 1.051 336 V CA 2.274 64.603 62.300 0.048 0.000 1.018 336 V CB -1.011 30.869 31.823 0.095 0.000 0.641 336 V HN 0.400 nan 8.190 nan 0.000 0.445 337 G N 0.421 109.267 108.800 0.078 0.000 2.459 337 G HA2 -0.200 3.761 3.960 0.002 0.000 0.217 337 G HA3 -0.200 3.761 3.960 0.002 0.000 0.217 337 G C -0.182 174.753 174.900 0.059 0.000 1.183 337 G CA 1.225 46.375 45.100 0.083 0.000 0.776 337 G HN 0.525 nan 8.290 nan 0.000 0.552 338 P HA -0.060 nan 4.420 nan 0.000 0.216 338 P C 2.022 179.342 177.300 0.034 0.000 1.150 338 P CA 0.548 63.667 63.100 0.032 0.000 0.837 338 P CB -0.072 31.638 31.700 0.017 0.000 0.786 339 L N -1.325 119.919 121.223 0.034 0.000 2.056 339 L HA -0.129 4.213 4.340 0.002 0.000 0.207 339 L C 2.216 179.115 176.870 0.047 0.000 1.078 339 L CA 1.448 56.309 54.840 0.036 0.000 0.749 339 L CB -0.715 41.363 42.059 0.032 0.000 0.901 339 L HN -0.123 nan 8.230 nan 0.000 0.433 340 L N -0.240 121.016 121.223 0.055 0.000 2.046 340 L HA -0.240 4.101 4.340 0.002 0.000 0.208 340 L C 2.379 179.288 176.870 0.065 0.000 1.077 340 L CA 1.255 56.130 54.840 0.059 0.000 0.747 340 L CB -0.821 41.279 42.059 0.069 0.000 0.896 340 L HN 0.395 nan 8.230 nan 0.000 0.432 341 N N -0.620 118.118 118.700 0.063 0.000 2.120 341 N HA -0.149 4.592 4.740 0.002 0.000 0.188 341 N C 1.806 177.352 175.510 0.061 0.000 1.024 341 N CA 1.898 54.986 53.050 0.062 0.000 0.852 341 N CB -0.329 38.190 38.487 0.054 0.000 1.003 341 N HN 0.303 nan 8.380 nan 0.000 0.424 342 T N 1.695 116.281 114.554 0.053 0.000 2.720 342 T HA -0.087 4.264 4.350 0.002 0.000 0.268 342 T C 1.989 176.728 174.700 0.065 0.000 1.037 342 T CA 0.860 62.989 62.100 0.048 0.000 1.144 342 T CB -0.087 68.805 68.868 0.039 0.000 0.864 342 T HN 0.210 nan 8.240 nan 0.000 0.444 343 M N 0.535 120.183 119.600 0.079 0.000 2.159 343 M HA -0.013 4.468 4.480 0.002 0.000 0.263 343 M C 2.134 178.547 176.300 0.189 0.000 1.063 343 M CA 1.562 56.933 55.300 0.118 0.000 1.110 343 M CB -0.142 32.516 32.600 0.098 0.000 1.374 343 M HN 0.415 nan 8.290 nan 0.000 0.411 344 I N -2.880 117.787 120.570 0.161 0.000 3.265 344 I HA 0.098 4.269 4.170 0.002 0.000 0.282 344 I C 0.171 176.368 176.117 0.134 0.000 1.207 344 I CA -0.056 61.373 61.300 0.214 0.000 1.449 344 I CB -0.138 37.964 38.000 0.170 0.000 1.121 344 I HN -0.146 nan 8.210 nan 0.000 0.442 345 K N 2.858 123.309 120.400 0.086 0.000 2.437 345 K HA 0.171 4.493 4.320 0.002 0.000 0.277 345 K C 1.096 177.717 176.600 0.034 0.000 1.073 345 K CA 1.032 57.352 56.287 0.055 0.000 1.105 345 K CB 0.021 32.547 32.500 0.042 0.000 0.881 345 K HN 0.589 nan 8.250 nan 0.000 0.475 346 G N 2.911 111.725 108.800 0.023 0.000 2.166 346 G HA2 -0.329 3.633 3.960 0.002 0.000 0.260 346 G HA3 -0.329 3.633 3.960 0.002 0.000 0.260 346 G C 0.762 175.640 174.900 -0.038 0.000 0.986 346 G CA 0.582 45.680 45.100 -0.003 0.000 0.683 346 G HN 0.705 nan 8.290 nan 0.000 0.527 347 R N -2.419 118.053 120.500 -0.047 0.000 2.428 347 R HA 0.264 4.605 4.340 0.002 0.000 0.193 347 R C 1.290 177.387 176.300 -0.337 0.000 0.852 347 R CA 0.741 56.726 56.100 -0.192 0.000 1.055 347 R CB 0.325 30.522 30.300 -0.172 0.000 1.343 347 R HN 0.407 nan 8.270 nan 0.000 0.655 348 Y N 0.872 121.178 120.300 0.010 0.000 2.527 348 Y HA 0.182 4.733 4.550 0.002 0.000 0.247 348 Y C 0.377 176.285 175.900 0.012 0.000 1.138 348 Y CA -0.866 57.240 58.100 0.010 0.000 1.228 348 Y CB 0.479 38.945 38.460 0.010 0.000 1.252 348 Y HN 0.111 nan 8.280 nan 0.000 0.531 349 N N 0.000 118.783 118.700 0.138 0.000 1.763 349 N HA 0.000 4.741 4.740 0.002 0.000 0.220 349 N CA 0.000 53.106 53.050 0.094 0.000 0.885 349 N CB 0.000 38.538 38.487 0.086 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667