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 3bfj_1_I DATA FIRST_RESID 4 DATA SEQUENCE RMFDYLVPNV NFFGPNAISV VGERCQLLGG KKALLVTDKG LRXXKDGAVD DATA SEQUENCE KTLHYLREAG IEVAIFDGVE PNPKDTNVRD GLAVFRREQC DIIVTVGGGS DATA SEQUENCE PHDCGKGIGI AATHEGDLYQ YAGIETLTNP LPPIVAVNTT AGTASEVTRH DATA SEQUENCE CVLTNTETKV KFVIVSWRNL PSVSINDPLL MIGKPAALTA ATGMDALTHA DATA SEQUENCE VEAYISKDAN PVTDAAAMQA IRLIARNLRQ AVALGSNLQA REYMAYASLL DATA SEQUENCE AGMAFNNANL GYVHAMAHQL GGLYDMPHGV ANAVLLPHVA RYNLIANPEK DATA SEQUENCE FADIAELMGE NITGLSTLDA AEKAIAAITR LSMDIGIPQH LRDLGVKETD DATA SEQUENCE FPYMAEMALK DGNAFSNPRK GNEQEIAAIF RQAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.991 176.300 -0.514 0.000 0.893 4 R CA 0.000 55.916 56.100 -0.307 0.000 0.921 4 R CB 0.000 30.207 30.300 -0.155 0.000 0.687 5 M N 1.615 120.821 119.600 -0.657 0.000 2.464 5 M HA 0.580 5.060 4.480 0.000 0.000 0.308 5 M C -1.758 174.106 176.300 -0.727 0.000 1.127 5 M CA -0.777 54.194 55.300 -0.549 0.000 0.913 5 M CB 2.068 34.527 32.600 -0.235 0.000 1.689 5 M HN 0.058 nan 8.290 nan 0.000 0.445 6 F N 1.686 121.646 119.950 0.016 0.000 2.563 6 F HA 0.503 5.030 4.527 0.000 0.000 0.316 6 F C -0.009 175.815 175.800 0.039 0.000 1.076 6 F CA -0.744 57.276 58.000 0.033 0.000 0.921 6 F CB 1.448 40.470 39.000 0.038 0.000 1.209 6 F HN 0.509 nan 8.300 nan 0.000 0.462 7 D N 0.173 120.719 120.400 0.243 0.000 2.340 7 D HA 0.385 5.025 4.640 0.000 0.000 0.243 7 D C -1.767 174.672 176.300 0.231 0.000 0.988 7 D CA -0.604 53.498 54.000 0.170 0.000 0.959 7 D CB 2.127 42.977 40.800 0.083 0.000 1.226 7 D HN 0.560 nan 8.370 nan 0.000 0.509 8 Y N 0.289 120.603 120.300 0.023 0.000 2.287 8 Y HA 0.358 4.908 4.550 0.000 0.000 0.325 8 Y C -1.830 174.061 175.900 -0.016 0.000 1.139 8 Y CA -0.730 57.371 58.100 0.001 0.000 1.167 8 Y CB 0.824 39.283 38.460 -0.003 0.000 1.158 8 Y HN 0.396 nan 8.280 nan 0.000 0.434 9 L N 7.011 128.043 121.223 -0.320 0.000 2.334 9 L HA 0.930 5.270 4.340 0.000 0.000 0.276 9 L C -1.038 175.623 176.870 -0.349 0.000 1.014 9 L CA -1.448 53.259 54.840 -0.221 0.000 0.815 9 L CB 1.867 43.858 42.059 -0.113 0.000 1.268 9 L HN 0.455 nan 8.230 nan 0.000 0.428 10 V N 2.776 122.579 119.914 -0.186 0.000 3.023 10 V HA 0.390 4.510 4.120 0.000 0.000 0.294 10 V C -2.454 173.609 176.094 -0.053 0.000 1.324 10 V CA -1.265 60.942 62.300 -0.155 0.000 0.979 10 V CB 3.189 34.926 31.823 -0.143 0.000 1.093 10 V HN 0.572 nan 8.190 nan 0.000 0.434 11 P HA 0.203 nan 4.420 nan 0.000 0.266 11 P C 0.547 177.848 177.300 0.002 0.000 1.195 11 P CA 0.195 63.291 63.100 -0.007 0.000 0.768 11 P CB 0.474 32.169 31.700 -0.008 0.000 0.838 12 N N 1.133 119.843 118.700 0.016 0.000 2.064 12 N HA -0.128 4.612 4.740 0.000 0.000 0.200 12 N C 0.193 175.687 175.510 -0.026 0.000 1.028 12 N CA 1.372 54.427 53.050 0.008 0.000 0.880 12 N CB -0.400 38.101 38.487 0.023 0.000 1.062 12 N HN 0.188 nan 8.380 nan 0.000 0.454 13 V N 1.092 120.984 119.914 -0.036 0.000 2.407 13 V HA 0.341 4.461 4.120 0.000 0.000 0.291 13 V C -0.972 175.043 176.094 -0.131 0.000 1.018 13 V CA -0.769 61.458 62.300 -0.121 0.000 0.842 13 V CB 1.523 33.307 31.823 -0.064 0.000 0.996 13 V HN 0.188 nan 8.190 nan 0.000 0.426 14 N N 4.170 122.729 118.700 -0.235 0.000 2.314 14 N HA 0.767 5.507 4.740 0.000 0.000 0.304 14 N C -1.336 173.935 175.510 -0.399 0.000 1.073 14 N CA -0.453 52.522 53.050 -0.126 0.000 0.822 14 N CB 2.008 40.536 38.487 0.069 0.000 1.280 14 N HN 0.461 nan 8.380 nan 0.000 0.489 15 F N 1.632 121.581 119.950 -0.002 0.000 2.508 15 F HA 0.645 5.172 4.527 0.000 0.000 0.325 15 F C -0.582 175.235 175.800 0.029 0.000 1.090 15 F CA -0.842 57.082 58.000 -0.126 0.000 0.945 15 F CB 1.096 40.047 39.000 -0.082 0.000 1.156 15 F HN 0.399 nan 8.300 nan 0.000 0.463 16 F N -0.195 119.903 119.950 0.245 0.000 2.668 16 F HA 0.944 5.471 4.527 0.000 0.000 0.309 16 F C -0.231 175.732 175.800 0.271 0.000 1.117 16 F CA -1.464 56.687 58.000 0.251 0.000 0.951 16 F CB 1.612 40.783 39.000 0.285 0.000 1.323 16 F HN 0.852 nan 8.300 nan 0.000 0.451 17 G N 0.644 109.779 108.800 0.558 0.000 2.440 17 G HA2 0.205 4.165 3.960 0.000 0.000 0.684 17 G HA3 0.205 4.165 3.960 0.000 0.000 0.684 17 G C -3.510 171.504 174.900 0.189 0.000 1.309 17 G CA -1.084 44.261 45.100 0.407 0.000 0.931 17 G HN 0.594 nan 8.290 nan 0.000 0.612 18 P HA 0.155 nan 4.420 nan 0.000 0.261 18 P C 0.563 177.890 177.300 0.045 0.000 1.183 18 P CA 0.926 64.062 63.100 0.060 0.000 0.761 18 P CB 0.499 32.224 31.700 0.041 0.000 0.785 19 N N 1.764 120.479 118.700 0.025 0.000 2.850 19 N HA -0.222 4.518 4.740 0.000 0.000 0.249 19 N C 0.960 176.425 175.510 -0.075 0.000 1.060 19 N CA 1.074 54.116 53.050 -0.014 0.000 0.825 19 N CB -1.612 36.871 38.487 -0.006 0.000 1.132 19 N HN 0.442 nan 8.380 nan 0.000 0.564 20 A N -0.273 122.529 122.820 -0.030 0.000 2.125 20 A HA -0.021 4.299 4.320 0.000 0.000 0.219 20 A C 2.066 179.545 177.584 -0.176 0.000 1.156 20 A CA 1.284 53.282 52.037 -0.066 0.000 0.671 20 A CB -0.319 18.724 19.000 0.071 0.000 0.794 20 A HN 0.434 nan 8.150 nan 0.000 0.459 21 I N 0.927 121.406 120.570 -0.151 0.000 2.700 21 I HA -0.189 3.981 4.170 0.000 0.000 0.261 21 I C 2.390 178.203 176.117 -0.507 0.000 1.219 21 I CA 1.604 62.792 61.300 -0.186 0.000 1.463 21 I CB -0.197 37.786 38.000 -0.029 0.000 1.092 21 I HN 0.414 nan 8.210 nan 0.000 0.452 22 S N -0.660 114.593 115.700 -0.746 0.000 2.507 22 S HA -0.087 4.383 4.470 0.000 0.000 0.235 22 S C 1.671 175.864 174.600 -0.679 0.000 0.988 22 S CA 0.854 58.306 58.200 -1.246 0.000 0.944 22 S CB -1.076 61.676 63.200 -0.747 0.000 0.762 22 S HN 0.416 nan 8.310 nan 0.000 0.526 23 V N -1.828 117.776 119.914 -0.515 0.000 3.621 23 V HA 0.282 4.402 4.120 0.000 0.000 0.285 23 V C 1.819 177.730 176.094 -0.305 0.000 1.346 23 V CA 0.135 62.161 62.300 -0.456 0.000 1.104 23 V CB -0.614 30.712 31.823 -0.828 0.000 0.913 23 V HN 0.300 nan 8.190 nan 0.000 0.432 24 V N 2.355 122.144 119.914 -0.210 0.000 2.287 24 V HA -0.125 3.995 4.120 0.000 0.000 0.248 24 V C 2.887 178.966 176.094 -0.024 0.000 1.053 24 V CA 2.623 64.877 62.300 -0.076 0.000 1.027 24 V CB -1.635 30.190 31.823 0.003 0.000 0.646 24 V HN 0.596 nan 8.190 nan 0.000 0.447 25 G N -0.674 108.129 108.800 0.005 0.000 2.453 25 G HA2 -0.304 3.656 3.960 0.000 0.000 0.215 25 G HA3 -0.304 3.656 3.960 0.000 0.000 0.215 25 G C 1.526 176.421 174.900 -0.009 0.000 1.201 25 G CA 0.919 46.028 45.100 0.015 0.000 0.784 25 G HN 0.544 nan 8.290 nan 0.000 0.545 26 E N -0.026 120.154 120.200 -0.033 0.000 2.147 26 E HA -0.221 4.129 4.350 0.000 0.000 0.199 26 E C 2.641 179.226 176.600 -0.025 0.000 1.005 26 E CA 0.861 57.238 56.400 -0.038 0.000 0.810 26 E CB -0.020 29.638 29.700 -0.071 0.000 0.736 26 E HN 0.170 nan 8.360 nan 0.000 0.460 27 R N -0.097 120.380 120.500 -0.040 0.000 2.090 27 R HA -0.053 4.287 4.340 0.000 0.000 0.228 27 R C 2.434 178.752 176.300 0.029 0.000 1.110 27 R CA 0.949 57.054 56.100 0.008 0.000 0.973 27 R CB -0.956 29.349 30.300 0.009 0.000 0.869 27 R HN 0.361 nan 8.270 nan 0.000 0.440 28 C N 0.722 120.035 119.300 0.021 0.000 2.440 28 C HA -0.053 4.407 4.460 0.000 0.000 0.278 28 C C 2.655 177.659 174.990 0.023 0.000 1.295 28 C CA 0.447 59.483 59.018 0.029 0.000 1.738 28 C CB -0.705 27.052 27.740 0.029 0.000 1.987 28 C HN 0.513 nan 8.230 nan 0.000 0.492 29 Q N 0.320 120.129 119.800 0.015 0.000 2.096 29 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 29 Q C 2.103 178.114 176.000 0.018 0.000 0.982 29 Q CA 1.434 57.244 55.803 0.012 0.000 0.850 29 Q CB -0.222 28.520 28.738 0.006 0.000 0.901 29 Q HN 0.679 nan 8.270 nan 0.000 0.422 30 L N -0.025 121.213 121.223 0.025 0.000 2.217 30 L HA -0.106 4.234 4.340 0.000 0.000 0.211 30 L C 1.811 178.702 176.870 0.034 0.000 1.107 30 L CA 0.459 55.318 54.840 0.031 0.000 0.783 30 L CB -0.065 42.019 42.059 0.041 0.000 0.919 30 L HN 0.210 nan 8.230 nan 0.000 0.442 31 L N -0.296 120.949 121.223 0.037 0.000 2.599 31 L HA 0.150 4.490 4.340 0.000 0.000 0.230 31 L C 1.475 178.365 176.870 0.032 0.000 1.141 31 L CA 0.501 55.364 54.840 0.038 0.000 0.877 31 L CB -0.396 41.691 42.059 0.046 0.000 1.009 31 L HN 0.442 nan 8.230 nan 0.000 0.447 32 G N -0.127 108.688 108.800 0.026 0.000 2.162 32 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 32 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 32 G C 0.607 175.518 174.900 0.018 0.000 0.976 32 G CA -0.105 45.007 45.100 0.020 0.000 0.655 32 G HN 0.520 nan 8.290 nan 0.000 0.533 33 G N -0.464 108.349 108.800 0.022 0.000 2.398 33 G HA2 0.487 4.447 3.960 0.000 0.000 0.246 33 G HA3 0.487 4.447 3.960 0.000 0.000 0.246 33 G C 0.797 175.700 174.900 0.005 0.000 1.289 33 G CA 0.454 45.565 45.100 0.018 0.000 0.869 33 G HN 0.313 nan 8.290 nan 0.000 0.543 34 K N 1.042 121.437 120.400 -0.009 0.000 2.380 34 K HA 0.144 4.464 4.320 0.000 0.000 0.200 34 K C 0.668 177.252 176.600 -0.026 0.000 1.201 34 K CA 0.305 56.582 56.287 -0.017 0.000 0.916 34 K CB 0.697 33.183 32.500 -0.024 0.000 1.187 34 K HN 0.448 nan 8.250 nan 0.000 0.498 35 K N 0.924 121.298 120.400 -0.043 0.000 2.378 35 K HA 0.499 4.819 4.320 0.000 0.000 0.252 35 K C -1.649 174.919 176.600 -0.053 0.000 0.931 35 K CA -0.408 55.846 56.287 -0.055 0.000 0.794 35 K CB 2.154 34.602 32.500 -0.087 0.000 1.181 35 K HN 0.071 nan 8.250 nan 0.000 0.425 36 A N 3.397 126.206 122.820 -0.018 0.000 2.312 36 A HA 0.553 4.873 4.320 0.000 0.000 0.328 36 A C -1.370 176.233 177.584 0.032 0.000 1.158 36 A CA -0.744 51.306 52.037 0.021 0.000 0.821 36 A CB 0.887 19.915 19.000 0.048 0.000 1.170 36 A HN 0.651 nan 8.150 nan 0.000 0.490 37 L N 2.817 124.097 121.223 0.096 0.000 2.262 37 L HA 0.391 4.731 4.340 0.000 0.000 0.288 37 L C -0.664 176.299 176.870 0.155 0.000 1.035 37 L CA -0.372 54.554 54.840 0.144 0.000 0.820 37 L CB 1.040 43.258 42.059 0.265 0.000 1.204 37 L HN 0.629 nan 8.230 nan 0.000 0.424 38 L N 7.507 128.816 121.223 0.143 0.000 2.328 38 L HA 0.321 4.661 4.340 0.000 0.000 0.280 38 L C -0.780 176.195 176.870 0.175 0.000 1.111 38 L CA -0.203 54.720 54.840 0.138 0.000 0.909 38 L CB 0.938 43.059 42.059 0.104 0.000 1.277 38 L HN 0.386 nan 8.230 nan 0.000 0.433 39 V N 4.716 124.743 119.914 0.187 0.000 2.432 39 V HA 0.486 4.606 4.120 0.000 0.000 0.271 39 V C 0.514 176.691 176.094 0.139 0.000 1.046 39 V CA -0.028 62.410 62.300 0.230 0.000 0.945 39 V CB 1.141 33.096 31.823 0.220 0.000 0.992 39 V HN 0.864 nan 8.190 nan 0.000 0.471 40 T N 2.620 117.231 114.554 0.095 0.000 2.718 40 T HA 0.260 4.610 4.350 0.000 0.000 0.306 40 T C -1.366 173.310 174.700 -0.041 0.000 1.485 40 T CA -0.629 61.482 62.100 0.018 0.000 0.997 40 T CB 1.896 70.776 68.868 0.019 0.000 1.504 40 T HN 0.635 nan 8.240 nan 0.000 0.497 41 D N 1.185 121.559 120.400 -0.044 0.000 2.358 41 D HA 0.312 4.952 4.640 0.000 0.000 0.244 41 D C 1.053 177.310 176.300 -0.071 0.000 1.163 41 D CA -0.398 53.566 54.000 -0.060 0.000 0.945 41 D CB 1.130 41.907 40.800 -0.039 0.000 1.152 41 D HN 0.380 nan 8.370 nan 0.000 0.451 42 K N 0.771 121.124 120.400 -0.077 0.000 2.057 42 K HA -0.061 4.259 4.320 0.000 0.000 0.206 42 K C 1.846 178.421 176.600 -0.041 0.000 1.050 42 K CA 0.727 56.973 56.287 -0.068 0.000 0.935 42 K CB -0.437 32.023 32.500 -0.068 0.000 0.715 42 K HN 0.518 nan 8.250 nan 0.000 0.439 43 G N 1.335 110.116 108.800 -0.031 0.000 2.422 43 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 43 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 43 G C 1.581 176.473 174.900 -0.014 0.000 1.146 43 G CA 0.488 45.577 45.100 -0.019 0.000 0.769 43 G HN 0.143 nan 8.290 nan 0.000 0.547 44 L N -0.356 120.857 121.223 -0.015 0.000 2.249 44 L HA 0.231 4.571 4.340 0.000 0.000 0.207 44 L C 1.887 178.755 176.870 -0.004 0.000 1.090 44 L CA -0.162 54.675 54.840 -0.006 0.000 0.802 44 L CB -0.154 41.903 42.059 -0.004 0.000 0.947 44 L HN 0.130 nan 8.230 nan 0.000 0.453 49 D N -1.828 118.572 120.400 0.000 0.000 1.921 49 D HA 0.100 4.740 4.640 0.000 0.000 0.470 49 D C 0.585 176.884 176.300 -0.002 0.000 0.957 49 D CA 0.668 54.667 54.000 -0.001 0.000 0.974 49 D CB 1.111 41.910 40.800 -0.000 0.000 1.682 49 D HN 0.129 nan 8.370 nan 0.000 0.528 50 G N 0.773 109.575 108.800 0.004 0.000 2.327 50 G HA2 0.424 4.384 3.960 0.000 0.000 0.234 50 G HA3 0.424 4.384 3.960 0.000 0.000 0.234 50 G C 0.040 174.952 174.900 0.020 0.000 1.884 50 G CA 0.150 45.253 45.100 0.006 0.000 1.132 50 G HN 0.724 nan 8.290 nan 0.000 0.633 51 A N -0.484 122.355 122.820 0.031 0.000 1.660 51 A HA 0.578 4.898 4.320 0.000 0.000 0.204 51 A C 2.014 179.633 177.584 0.058 0.000 1.880 51 A CA 1.526 53.590 52.037 0.045 0.000 1.437 51 A CB -0.301 18.721 19.000 0.035 0.000 1.444 51 A HN 1.777 nan 8.150 nan 0.000 0.360 52 V N -1.488 118.455 119.914 0.047 0.000 3.406 52 V HA 0.072 4.192 4.120 0.000 0.000 0.263 52 V C 1.221 177.350 176.094 0.058 0.000 1.172 52 V CA 1.946 64.279 62.300 0.055 0.000 1.140 52 V CB -0.445 31.403 31.823 0.041 0.000 0.784 52 V HN 0.263 nan 8.190 nan 0.000 0.467 53 D N 0.835 121.263 120.400 0.047 0.000 2.123 53 D HA -0.053 4.587 4.640 0.000 0.000 0.200 53 D C 2.118 178.459 176.300 0.068 0.000 0.976 53 D CA 1.051 55.077 54.000 0.043 0.000 0.831 53 D CB -0.178 40.632 40.800 0.016 0.000 0.974 53 D HN 0.317 nan 8.370 nan 0.000 0.469 54 K N 0.480 120.928 120.400 0.081 0.000 2.044 54 K HA -0.135 4.185 4.320 0.000 0.000 0.210 54 K C 2.274 179.023 176.600 0.248 0.000 1.049 54 K CA 1.643 58.017 56.287 0.146 0.000 0.927 54 K CB -1.160 31.433 32.500 0.155 0.000 0.713 54 K HN 0.378 nan 8.250 nan 0.000 0.443 55 T N 0.253 114.920 114.554 0.187 0.000 2.746 55 T HA -0.117 4.233 4.350 0.000 0.000 0.267 55 T C 1.985 176.779 174.700 0.156 0.000 1.039 55 T CA 0.711 62.922 62.100 0.185 0.000 1.142 55 T CB -0.204 68.740 68.868 0.127 0.000 0.866 55 T HN -0.086 nan 8.240 nan 0.000 0.444 56 L N 1.411 122.701 121.223 0.112 0.000 2.013 56 L HA -0.035 4.305 4.340 0.000 0.000 0.212 56 L C 2.527 179.431 176.870 0.057 0.000 1.073 56 L CA 2.108 56.993 54.840 0.076 0.000 0.753 56 L CB -1.688 40.407 42.059 0.060 0.000 0.890 56 L HN 0.574 nan 8.230 nan 0.000 0.432 57 H N -1.611 117.424 119.070 -0.057 0.000 2.290 57 H HA -0.229 4.327 4.556 0.000 0.000 0.298 57 H C 2.111 177.319 175.328 -0.200 0.000 1.087 57 H CA 2.220 58.159 56.048 -0.183 0.000 1.291 57 H CB -0.337 29.224 29.762 -0.336 0.000 1.369 57 H HN 0.390 nan 8.280 nan 0.000 0.492 58 Y N -1.134 119.141 120.300 -0.042 0.000 2.439 58 Y HA -0.063 4.487 4.550 0.000 0.000 0.292 58 Y C 2.235 178.078 175.900 -0.096 0.000 1.130 58 Y CA 0.263 58.301 58.100 -0.104 0.000 1.254 58 Y CB 0.020 38.471 38.460 -0.016 0.000 1.000 58 Y HN 0.234 nan 8.280 nan 0.000 0.554 59 L N 0.075 121.339 121.223 0.070 0.000 2.072 59 L HA -0.099 4.241 4.340 0.000 0.000 0.205 59 L C 2.096 178.956 176.870 -0.016 0.000 1.079 59 L CA 1.657 56.518 54.840 0.034 0.000 0.752 59 L CB -0.381 41.706 42.059 0.046 0.000 0.906 59 L HN 0.026 nan 8.230 nan 0.000 0.436 60 R N -1.049 119.416 120.500 -0.059 0.000 2.161 60 R HA -0.072 4.268 4.340 0.000 0.000 0.213 60 R C 2.029 178.261 176.300 -0.114 0.000 1.055 60 R CA 0.742 56.796 56.100 -0.076 0.000 0.996 60 R CB -0.129 30.127 30.300 -0.074 0.000 0.901 60 R HN 0.398 nan 8.270 nan 0.000 0.456 61 E N 0.642 120.728 120.200 -0.190 0.000 2.268 61 E HA -0.108 4.242 4.350 0.000 0.000 0.195 61 E C 1.042 177.593 176.600 -0.082 0.000 0.995 61 E CA 0.965 57.252 56.400 -0.188 0.000 0.836 61 E CB 0.147 29.659 29.700 -0.313 0.000 0.763 61 E HN 0.342 nan 8.360 nan 0.000 0.491 62 A N -0.187 122.604 122.820 -0.049 0.000 2.308 62 A HA 0.355 4.675 4.320 0.000 0.000 0.217 62 A C 1.447 179.019 177.584 -0.020 0.000 1.216 62 A CA 0.665 52.689 52.037 -0.021 0.000 0.864 62 A CB 0.088 19.085 19.000 -0.004 0.000 0.902 62 A HN 0.379 nan 8.150 nan 0.000 0.499 63 G N -0.845 107.938 108.800 -0.029 0.000 2.132 63 G HA2 -0.197 3.763 3.960 0.000 0.000 0.234 63 G HA3 -0.197 3.763 3.960 0.000 0.000 0.234 63 G C -0.116 174.774 174.900 -0.017 0.000 0.989 63 G CA 0.211 45.297 45.100 -0.023 0.000 0.676 63 G HN 0.367 nan 8.290 nan 0.000 0.522 64 I N 1.572 122.133 120.570 -0.014 0.000 2.325 64 I HA 0.393 4.563 4.170 0.000 0.000 0.291 64 I C 0.670 176.781 176.117 -0.011 0.000 1.019 64 I CA -0.484 60.810 61.300 -0.009 0.000 1.302 64 I CB 1.150 39.151 38.000 0.002 0.000 1.401 64 I HN 0.188 nan 8.210 nan 0.000 0.485 65 E N 4.182 124.374 120.200 -0.014 0.000 2.374 65 E HA 0.486 4.837 4.350 0.000 0.000 0.260 65 E C -0.868 175.726 176.600 -0.010 0.000 1.101 65 E CA -0.344 56.047 56.400 -0.015 0.000 0.907 65 E CB 1.734 31.421 29.700 -0.021 0.000 1.014 65 E HN 0.362 nan 8.360 nan 0.000 0.427 66 V N 0.778 120.690 119.914 -0.003 0.000 2.808 66 V HA 0.724 4.844 4.120 0.000 0.000 0.308 66 V C -1.611 174.492 176.094 0.014 0.000 1.099 66 V CA -0.451 61.854 62.300 0.010 0.000 0.920 66 V CB 1.745 33.582 31.823 0.025 0.000 1.014 66 V HN 0.744 nan 8.190 nan 0.000 0.425 67 A N 6.294 129.128 122.820 0.022 0.000 2.350 67 A HA 0.913 5.233 4.320 0.000 0.000 0.324 67 A C -0.725 176.908 177.584 0.083 0.000 1.118 67 A CA -0.640 51.422 52.037 0.042 0.000 0.783 67 A CB 1.244 20.260 19.000 0.028 0.000 1.236 67 A HN 1.355 nan 8.150 nan 0.000 0.457 68 I N -0.995 119.633 120.570 0.096 0.000 2.488 68 I HA 0.762 4.932 4.170 0.000 0.000 0.299 68 I C -0.646 175.597 176.117 0.209 0.000 0.984 68 I CA -0.662 60.710 61.300 0.121 0.000 1.250 68 I CB 0.933 38.975 38.000 0.070 0.000 1.389 68 I HN 0.441 nan 8.210 nan 0.000 0.488 69 F N 4.900 124.877 119.950 0.044 0.000 2.553 69 F HA 0.458 4.985 4.527 0.000 0.000 0.335 69 F C -0.552 175.269 175.800 0.035 0.000 1.148 69 F CA -0.930 57.096 58.000 0.044 0.000 0.963 69 F CB 1.342 40.377 39.000 0.059 0.000 1.217 69 F HN 0.705 nan 8.300 nan 0.000 0.441 70 D N 1.859 121.914 120.400 -0.575 0.000 2.402 70 D HA 0.186 4.826 4.640 0.000 0.000 0.216 70 D C 1.446 177.379 176.300 -0.611 0.000 1.128 70 D CA 0.060 53.791 54.000 -0.448 0.000 0.833 70 D CB 0.261 40.933 40.800 -0.213 0.000 0.971 70 D HN 0.607 nan 8.370 nan 0.000 0.503 71 G N 0.373 108.378 108.800 -1.324 0.000 3.332 71 G HA2 0.221 4.181 3.960 0.000 0.000 0.242 71 G HA3 0.221 4.181 3.960 0.000 0.000 0.242 71 G C 0.113 174.820 174.900 -0.321 0.000 1.276 71 G CA -0.336 44.297 45.100 -0.777 0.000 0.988 71 G HN 0.193 nan 8.290 nan 0.000 0.517 72 V N 1.079 120.849 119.914 -0.240 0.000 2.408 72 V HA 0.178 4.298 4.120 0.000 0.000 0.267 72 V C 0.246 176.323 176.094 -0.027 0.000 1.047 72 V CA -0.755 61.532 62.300 -0.020 0.000 0.937 72 V CB 0.982 32.821 31.823 0.026 0.000 0.999 72 V HN 0.364 nan 8.190 nan 0.000 0.472 73 E N 6.886 127.089 120.200 0.005 0.000 2.343 73 E HA 0.246 4.596 4.350 0.000 0.000 0.269 73 E C -2.317 174.285 176.600 0.003 0.000 1.047 73 E CA -1.806 54.595 56.400 0.001 0.000 0.874 73 E CB 0.856 30.563 29.700 0.012 0.000 1.033 73 E HN 0.471 nan 8.360 nan 0.000 0.409 74 P HA -0.030 nan 4.420 nan 0.000 0.266 74 P C -1.161 176.146 177.300 0.012 0.000 1.215 74 P CA 0.155 63.261 63.100 0.009 0.000 0.763 74 P CB -0.015 31.694 31.700 0.015 0.000 0.806 75 N N 1.087 119.792 118.700 0.008 0.000 2.469 75 N HA -0.107 4.633 4.740 0.000 0.000 0.283 75 N C -2.649 172.855 175.510 -0.009 0.000 1.326 75 N CA -0.273 52.775 53.050 -0.004 0.000 0.646 75 N CB -1.398 37.091 38.487 0.003 0.000 0.894 75 N HN 0.356 nan 8.380 nan 0.000 0.533 76 P HA 0.154 nan 4.420 nan 0.000 0.275 76 P C -0.311 176.980 177.300 -0.014 0.000 1.227 76 P CA -0.010 63.090 63.100 0.000 0.000 0.781 76 P CB 0.814 32.518 31.700 0.007 0.000 0.906 77 K N 2.011 122.423 120.400 0.020 0.000 2.210 77 K HA 0.195 4.515 4.320 0.000 0.000 0.236 77 K C 0.852 177.483 176.600 0.051 0.000 1.016 77 K CA -0.430 55.873 56.287 0.027 0.000 0.913 77 K CB 0.409 32.934 32.500 0.042 0.000 1.141 77 K HN 0.387 nan 8.250 nan 0.000 0.462 78 D N -0.627 119.824 120.400 0.085 0.000 2.183 78 D HA -0.143 4.497 4.640 0.000 0.000 0.203 78 D C 1.306 177.663 176.300 0.095 0.000 0.969 78 D CA 1.418 55.495 54.000 0.127 0.000 0.842 78 D CB -0.705 40.215 40.800 0.202 0.000 0.957 78 D HN 0.628 nan 8.370 nan 0.000 0.484 79 T N -1.760 112.843 114.554 0.081 0.000 2.915 79 T HA -0.116 4.234 4.350 0.000 0.000 0.269 79 T C 1.626 176.389 174.700 0.105 0.000 1.071 79 T CA 1.120 63.266 62.100 0.078 0.000 1.132 79 T CB -0.800 68.108 68.868 0.068 0.000 0.878 79 T HN 0.250 nan 8.240 nan 0.000 0.479 80 N N 0.945 119.722 118.700 0.128 0.000 2.188 80 N HA -0.039 4.701 4.740 0.000 0.000 0.184 80 N C 1.760 177.352 175.510 0.137 0.000 1.018 80 N CA 0.963 54.145 53.050 0.220 0.000 0.858 80 N CB -0.263 38.348 38.487 0.207 0.000 0.989 80 N HN 0.186 nan 8.380 nan 0.000 0.426 81 V N 1.380 121.330 119.914 0.059 0.000 2.323 81 V HA -0.153 3.967 4.120 0.000 0.000 0.244 81 V C 2.239 178.298 176.094 -0.058 0.000 1.041 81 V CA 1.458 63.747 62.300 -0.019 0.000 1.025 81 V CB -0.431 31.405 31.823 0.022 0.000 0.656 81 V HN 0.245 nan 8.190 nan 0.000 0.451 82 R N -0.016 120.484 120.500 0.000 0.000 2.105 82 R HA -0.179 4.161 4.340 0.000 0.000 0.239 82 R C 2.043 178.328 176.300 -0.026 0.000 1.135 82 R CA 1.841 57.941 56.100 -0.000 0.000 0.967 82 R CB -0.391 29.928 30.300 0.032 0.000 0.861 82 R HN 0.575 nan 8.270 nan 0.000 0.442 83 D N -0.761 119.630 120.400 -0.016 0.000 2.123 83 D HA -0.062 4.578 4.640 0.000 0.000 0.200 83 D C 1.857 177.964 176.300 -0.321 0.000 0.976 83 D CA 1.346 55.335 54.000 -0.018 0.000 0.831 83 D CB -0.414 40.508 40.800 0.204 0.000 0.974 83 D HN 0.347 nan 8.370 nan 0.000 0.469 84 G N 0.922 109.292 108.800 -0.716 0.000 2.448 84 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 84 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 84 G C 1.582 176.216 174.900 -0.443 0.000 1.127 84 G CA 0.384 44.778 45.100 -1.176 0.000 0.766 84 G HN 0.213 nan 8.290 nan 0.000 0.552 85 L N 0.760 121.845 121.223 -0.230 0.000 2.202 85 L HA 0.450 4.790 4.340 0.000 0.000 0.205 85 L C 2.861 179.733 176.870 0.005 0.000 1.083 85 L CA 1.618 56.412 54.840 -0.077 0.000 0.790 85 L CB -0.512 41.501 42.059 -0.077 0.000 0.942 85 L HN 0.143 nan 8.230 nan 0.000 0.452 86 A N -1.131 121.671 122.820 -0.030 0.000 2.125 86 A HA -0.080 4.240 4.320 0.000 0.000 0.219 86 A C 2.112 179.708 177.584 0.020 0.000 1.156 86 A CA 1.762 53.804 52.037 0.008 0.000 0.671 86 A CB -0.750 18.257 19.000 0.012 0.000 0.794 86 A HN 0.320 nan 8.150 nan 0.000 0.459 87 V N -1.898 118.007 119.914 -0.015 0.000 2.374 87 V HA -0.090 4.030 4.120 0.000 0.000 0.241 87 V C 2.067 178.191 176.094 0.049 0.000 1.034 87 V CA 1.417 63.727 62.300 0.016 0.000 1.037 87 V CB -0.955 30.864 31.823 -0.007 0.000 0.682 87 V HN 0.594 nan 8.190 nan 0.000 0.463 88 F N 1.476 121.374 119.950 -0.087 0.000 2.063 88 F HA -0.311 4.216 4.527 0.000 0.000 0.298 88 F C 2.646 178.426 175.800 -0.034 0.000 1.105 88 F CA 2.239 60.205 58.000 -0.056 0.000 1.215 88 F CB -0.192 38.766 39.000 -0.071 0.000 0.972 88 F HN -0.021 nan 8.300 nan 0.000 0.483 89 R N -0.413 120.200 120.500 0.187 0.000 2.070 89 R HA -0.174 4.166 4.340 0.000 0.000 0.233 89 R C 2.459 178.758 176.300 -0.001 0.000 1.137 89 R CA 1.707 57.864 56.100 0.095 0.000 0.945 89 R CB -0.595 29.770 30.300 0.108 0.000 0.845 89 R HN 0.297 nan 8.270 nan 0.000 0.430 90 R N 1.072 121.576 120.500 0.007 0.000 2.081 90 R HA -0.121 4.219 4.340 0.000 0.000 0.235 90 R C 1.059 177.340 176.300 -0.031 0.000 1.131 90 R CA 1.480 57.577 56.100 -0.005 0.000 0.960 90 R CB 0.130 30.437 30.300 0.011 0.000 0.856 90 R HN 0.164 nan 8.270 nan 0.000 0.436 91 E N 0.815 120.982 120.200 -0.054 0.000 2.465 91 E HA -0.033 4.317 4.350 0.000 0.000 0.191 91 E C -0.359 176.162 176.600 -0.132 0.000 1.053 91 E CA 0.063 56.419 56.400 -0.073 0.000 0.869 91 E CB 0.371 30.039 29.700 -0.053 0.000 0.977 91 E HN 0.373 nan 8.360 nan 0.000 0.483 92 Q N -0.194 119.503 119.800 -0.172 0.000 2.453 92 Q HA -0.182 4.158 4.340 0.000 0.000 0.330 92 Q C -0.541 175.266 176.000 -0.323 0.000 1.417 92 Q CA 0.213 55.889 55.803 -0.211 0.000 0.902 92 Q CB -2.392 26.274 28.738 -0.119 0.000 1.154 92 Q HN 0.288 nan 8.270 nan 0.000 0.395 93 C N 0.209 119.136 119.300 -0.621 0.000 2.604 93 C HA 0.144 4.604 4.460 0.000 0.000 0.396 93 C C 1.716 176.329 174.990 -0.629 0.000 1.282 93 C CA -0.212 58.386 59.018 -0.699 0.000 2.292 93 C CB 0.898 28.078 27.740 -0.933 0.000 2.633 93 C HN 0.636 nan 8.230 nan 0.000 0.620 94 D N -0.233 120.012 120.400 -0.259 0.000 2.479 94 D HA 0.301 4.941 4.640 0.000 0.000 0.221 94 D C -0.165 176.185 176.300 0.083 0.000 1.104 94 D CA 0.355 54.320 54.000 -0.057 0.000 0.849 94 D CB 0.546 41.322 40.800 -0.040 0.000 1.072 94 D HN 0.601 nan 8.370 nan 0.000 0.502 95 I N 0.745 121.379 120.570 0.107 0.000 2.918 95 I HA 0.319 4.489 4.170 0.000 0.000 0.301 95 I C -1.616 174.634 176.117 0.221 0.000 1.312 95 I CA -0.799 60.597 61.300 0.160 0.000 1.007 95 I CB 2.742 40.794 38.000 0.086 0.000 1.281 95 I HN -0.294 nan 8.210 nan 0.000 0.440 96 I N 6.857 127.546 120.570 0.199 0.000 2.362 96 I HA 0.401 4.571 4.170 0.000 0.000 0.289 96 I C -0.943 175.251 176.117 0.129 0.000 0.994 96 I CA -0.807 60.601 61.300 0.180 0.000 1.158 96 I CB 1.743 39.823 38.000 0.134 0.000 1.315 96 I HN 0.136 nan 8.210 nan 0.000 0.451 97 V N 4.926 124.918 119.914 0.130 0.000 2.357 97 V HA 0.333 4.453 4.120 0.000 0.000 0.284 97 V C 0.261 176.438 176.094 0.139 0.000 1.018 97 V CA -0.574 61.798 62.300 0.121 0.000 0.841 97 V CB 1.573 33.459 31.823 0.104 0.000 0.991 97 V HN 0.817 nan 8.190 nan 0.000 0.437 98 T N 2.313 116.965 114.554 0.164 0.000 2.795 98 T HA 0.703 5.053 4.350 0.000 0.000 0.282 98 T C -0.598 174.222 174.700 0.200 0.000 0.980 98 T CA -0.684 61.533 62.100 0.195 0.000 1.012 98 T CB 1.702 70.743 68.868 0.288 0.000 0.936 98 T HN 0.512 nan 8.240 nan 0.000 0.457 99 V N 3.248 123.233 119.914 0.118 0.000 2.540 99 V HA 0.866 4.986 4.120 0.000 0.000 0.302 99 V C 0.347 176.433 176.094 -0.014 0.000 1.035 99 V CA 1.016 63.371 62.300 0.092 0.000 0.873 99 V CB 0.902 32.778 31.823 0.089 0.000 0.992 99 V HN 1.640 nan 8.190 nan 0.000 0.428 100 G N 4.300 113.076 108.800 -0.040 0.000 2.236 100 G HA2 0.350 4.310 3.960 0.000 0.000 0.231 100 G HA3 0.350 4.310 3.960 0.000 0.000 0.231 100 G C 0.154 174.945 174.900 -0.181 0.000 1.334 100 G CA 0.099 45.136 45.100 -0.105 0.000 1.137 100 G HN 1.513 nan 8.290 nan 0.000 0.482 101 G N -1.039 107.654 108.800 -0.178 0.000 2.773 101 G HA2 0.591 4.551 3.960 0.000 0.000 0.186 101 G HA3 0.591 4.551 3.960 0.000 0.000 0.186 101 G C 1.544 176.340 174.900 -0.172 0.000 1.411 101 G CA 0.963 46.014 45.100 -0.082 0.000 1.054 101 G HN 1.818 nan 8.290 nan 0.000 0.579 102 G N -0.087 108.743 108.800 0.051 0.000 2.476 102 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 102 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 102 G C 2.077 176.996 174.900 0.031 0.000 1.164 102 G CA 1.838 47.008 45.100 0.117 0.000 0.768 102 G HN 0.509 nan 8.290 nan 0.000 0.560 103 S N 1.754 117.444 115.700 -0.017 0.000 2.353 103 S HA -0.087 4.383 4.470 0.000 0.000 0.222 103 S C 0.203 174.794 174.600 -0.016 0.000 1.035 103 S CA 1.775 59.968 58.200 -0.012 0.000 1.025 103 S CB -0.941 62.253 63.200 -0.010 0.000 0.902 103 S HN 0.337 nan 8.310 nan 0.000 0.440 104 P HA -0.034 nan 4.420 nan 0.000 0.220 104 P C 0.683 177.996 177.300 0.021 0.000 1.148 104 P CA 1.123 64.200 63.100 -0.038 0.000 0.803 104 P CB -0.099 31.542 31.700 -0.099 0.000 0.782 105 H N -0.990 118.119 119.070 0.065 0.000 2.326 105 H HA -0.080 4.476 4.556 0.000 0.000 0.301 105 H C 1.621 176.973 175.328 0.040 0.000 1.081 105 H CA 0.894 56.977 56.048 0.057 0.000 1.334 105 H CB -0.279 29.521 29.762 0.065 0.000 1.385 105 H HN 0.070 nan 8.280 nan 0.000 0.504 106 D N 0.103 120.595 120.400 0.153 0.000 2.144 106 D HA -0.156 4.484 4.640 0.000 0.000 0.199 106 D C 2.209 178.537 176.300 0.047 0.000 0.984 106 D CA 0.740 54.785 54.000 0.076 0.000 0.834 106 D CB -0.569 40.254 40.800 0.038 0.000 0.955 106 D HN 0.322 nan 8.370 nan 0.000 0.465 107 C N 0.658 119.993 119.300 0.058 0.000 2.450 107 C HA 0.069 4.529 4.460 0.000 0.000 0.279 107 C C 2.770 177.792 174.990 0.054 0.000 1.335 107 C CA 1.136 60.191 59.018 0.062 0.000 1.749 107 C CB -1.105 26.699 27.740 0.106 0.000 1.963 107 C HN 0.400 nan 8.230 nan 0.000 0.501 108 G N 0.504 109.350 108.800 0.077 0.000 2.433 108 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 108 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 108 G C 1.733 176.638 174.900 0.007 0.000 1.186 108 G CA 0.867 46.005 45.100 0.063 0.000 0.779 108 G HN 0.636 nan 8.290 nan 0.000 0.543 109 K N 0.297 120.706 120.400 0.016 0.000 2.063 109 K HA -0.050 4.270 4.320 0.000 0.000 0.208 109 K C 2.731 179.302 176.600 -0.048 0.000 1.048 109 K CA 0.993 57.266 56.287 -0.025 0.000 0.928 109 K CB -0.515 31.977 32.500 -0.012 0.000 0.713 109 K HN 0.272 nan 8.250 nan 0.000 0.442 110 G N 1.708 110.495 108.800 -0.023 0.000 2.491 110 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 110 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 110 G C 1.532 176.400 174.900 -0.053 0.000 1.180 110 G CA 1.149 46.239 45.100 -0.017 0.000 0.774 110 G HN 0.164 nan 8.290 nan 0.000 0.562 111 I N 1.333 121.848 120.570 -0.091 0.000 2.179 111 I HA -0.097 4.073 4.170 0.000 0.000 0.242 111 I C 3.128 179.087 176.117 -0.263 0.000 1.088 111 I CA 1.066 62.259 61.300 -0.179 0.000 1.357 111 I CB -0.601 37.266 38.000 -0.221 0.000 1.051 111 I HN 0.247 nan 8.210 nan 0.000 0.409 112 G N 1.257 109.913 108.800 -0.241 0.000 2.469 112 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 112 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 112 G C 1.683 176.481 174.900 -0.170 0.000 1.150 112 G CA 0.974 45.924 45.100 -0.250 0.000 0.763 112 G HN 0.345 nan 8.290 nan 0.000 0.561 113 I N 1.340 121.836 120.570 -0.124 0.000 2.142 113 I HA -0.135 4.035 4.170 0.000 0.000 0.240 113 I C 3.177 179.275 176.117 -0.032 0.000 1.078 113 I CA 1.137 62.375 61.300 -0.103 0.000 1.343 113 I CB -0.216 37.677 38.000 -0.178 0.000 1.046 113 I HN 0.221 nan 8.210 nan 0.000 0.405 114 A N 0.356 123.147 122.820 -0.049 0.000 2.172 114 A HA 0.111 4.431 4.320 0.000 0.000 0.216 114 A C 2.265 179.827 177.584 -0.037 0.000 1.154 114 A CA 1.365 53.400 52.037 -0.004 0.000 0.701 114 A CB -0.558 18.445 19.000 0.006 0.000 0.789 114 A HN 0.443 nan 8.150 nan 0.000 0.465 115 A N -1.457 121.292 122.820 -0.118 0.000 2.195 115 A HA 0.234 4.554 4.320 0.000 0.000 0.210 115 A C 1.674 179.201 177.584 -0.095 0.000 1.165 115 A CA 1.462 53.411 52.037 -0.147 0.000 0.806 115 A CB -0.058 18.711 19.000 -0.386 0.000 0.847 115 A HN 0.354 nan 8.150 nan 0.000 0.482 116 T N -1.509 112.990 114.554 -0.092 0.000 3.016 116 T HA 0.240 4.590 4.350 0.000 0.000 0.271 116 T C -0.173 174.300 174.700 -0.378 0.000 0.968 116 T CA 0.003 61.982 62.100 -0.201 0.000 0.891 116 T CB -0.023 68.694 68.868 -0.252 0.000 1.149 116 T HN 0.496 nan 8.240 nan 0.000 0.524 117 H N 1.484 120.473 119.070 -0.134 0.000 2.572 117 H HA 0.561 5.117 4.556 0.000 0.000 0.359 117 H C -0.278 175.076 175.328 0.043 0.000 1.134 117 H CA -1.124 54.848 56.048 -0.127 0.000 1.187 117 H CB 1.010 30.490 29.762 -0.470 0.000 1.597 117 H HN 0.016 nan 8.280 nan 0.000 0.524 118 E N 1.826 122.162 120.200 0.227 0.000 3.131 118 E HA -0.056 4.294 4.350 0.000 0.000 0.258 118 E C 0.320 177.051 176.600 0.219 0.000 0.901 118 E CA 0.481 56.997 56.400 0.194 0.000 0.964 118 E CB 0.008 29.813 29.700 0.176 0.000 0.903 118 E HN 0.838 nan 8.360 nan 0.000 0.537 119 G N 4.772 113.648 108.800 0.126 0.000 2.420 119 G HA2 0.132 4.092 3.960 0.000 0.000 0.273 119 G HA3 0.132 4.092 3.960 0.000 0.000 0.273 119 G C -0.220 174.743 174.900 0.105 0.000 0.671 119 G CA 0.974 46.135 45.100 0.102 0.000 1.054 119 G HN 0.870 nan 8.290 nan 0.000 0.295 120 D N 0.007 120.490 120.400 0.138 0.000 3.288 120 D HA -0.076 4.564 4.640 0.000 0.000 0.312 120 D C 0.873 177.275 176.300 0.171 0.000 1.145 120 D CA 0.077 54.137 54.000 0.101 0.000 0.700 120 D CB -0.622 40.191 40.800 0.021 0.000 1.369 120 D HN 0.460 nan 8.370 nan 0.000 0.506 121 L N -1.078 120.210 121.223 0.108 0.000 3.087 121 L HA 0.488 4.828 4.340 0.000 0.000 0.169 121 L C 2.047 178.917 176.870 -0.001 0.000 1.276 121 L CA -0.326 54.613 54.840 0.165 0.000 0.865 121 L CB -1.185 41.008 42.059 0.224 0.000 1.368 121 L HN 0.534 nan 8.230 nan 0.000 0.548 122 Y N 1.523 121.568 120.300 -0.426 0.000 2.228 122 Y HA -0.307 4.243 4.550 0.000 0.000 0.285 122 Y C 2.840 178.474 175.900 -0.443 0.000 1.178 122 Y CA 1.991 59.670 58.100 -0.702 0.000 1.202 122 Y CB -0.461 37.678 38.460 -0.535 0.000 0.974 122 Y HN 0.413 nan 8.280 nan 0.000 0.527 123 Q N -1.377 118.222 119.800 -0.335 0.000 2.376 123 Q HA -0.238 4.102 4.340 0.000 0.000 0.211 123 Q C 0.396 175.994 176.000 -0.669 0.000 0.986 123 Q CA 1.644 57.119 55.803 -0.546 0.000 0.886 123 Q CB -0.186 28.135 28.738 -0.696 0.000 0.927 123 Q HN 0.657 nan 8.270 nan 0.000 0.457 124 Y N -1.502 118.698 120.300 -0.167 0.000 2.612 124 Y HA 0.423 4.973 4.550 0.000 0.000 0.250 124 Y C 0.336 176.169 175.900 -0.112 0.000 1.175 124 Y CA -0.312 57.708 58.100 -0.132 0.000 1.205 124 Y CB 0.193 38.575 38.460 -0.129 0.000 1.201 124 Y HN 0.002 nan 8.280 nan 0.000 0.532 125 A N 0.903 123.659 122.820 -0.107 0.000 2.498 125 A HA 0.519 4.839 4.320 0.000 0.000 0.239 125 A C 1.112 178.673 177.584 -0.039 0.000 1.068 125 A CA 1.122 53.124 52.037 -0.058 0.000 0.766 125 A CB -0.630 18.194 19.000 -0.293 0.000 1.003 125 A HN 0.747 nan 8.150 nan 0.000 0.497 126 G N 0.675 109.496 108.800 0.034 0.000 2.409 126 G HA2 0.291 4.251 3.960 0.000 0.000 0.421 126 G HA3 0.291 4.251 3.960 0.000 0.000 0.421 126 G C -0.107 174.821 174.900 0.047 0.000 1.259 126 G CA -0.069 45.046 45.100 0.025 0.000 1.011 126 G HN 1.931 nan 8.290 nan 0.000 0.497 127 I N -1.511 119.081 120.570 0.037 0.000 2.787 127 I HA 0.656 4.826 4.170 0.000 0.000 0.185 127 I C 1.035 177.174 176.117 0.037 0.000 1.377 127 I CA -0.157 61.169 61.300 0.044 0.000 0.609 127 I CB -0.115 37.910 38.000 0.041 0.000 1.848 127 I HN 0.641 nan 8.210 nan 0.000 1.026 128 E N 0.255 120.482 120.200 0.046 0.000 2.026 128 E HA -0.001 4.349 4.350 0.000 0.000 0.249 128 E C 0.121 176.750 176.600 0.049 0.000 1.273 128 E CA 0.694 57.128 56.400 0.058 0.000 0.991 128 E CB -0.363 29.402 29.700 0.109 0.000 1.076 128 E HN 0.732 nan 8.360 nan 0.000 0.438 129 T N 0.599 115.167 114.554 0.023 0.000 3.040 129 T HA 0.192 4.542 4.350 0.000 0.000 0.266 129 T C 0.318 175.021 174.700 0.005 0.000 1.005 129 T CA -0.534 61.595 62.100 0.048 0.000 0.906 129 T CB 0.261 69.184 68.868 0.092 0.000 1.082 129 T HN 0.088 nan 8.240 nan 0.000 0.531 130 L N 2.533 123.689 121.223 -0.112 0.000 2.349 130 L HA 0.457 4.797 4.340 0.000 0.000 0.275 130 L C 1.399 178.278 176.870 0.015 0.000 1.115 130 L CA 0.545 55.245 54.840 -0.234 0.000 0.820 130 L CB 1.278 43.113 42.059 -0.374 0.000 1.135 130 L HN 0.153 nan 8.230 nan 0.000 0.445 131 T N 0.771 115.447 114.554 0.204 0.000 3.056 131 T HA 0.221 4.571 4.350 0.000 0.000 0.241 131 T C 0.551 175.275 174.700 0.040 0.000 1.006 131 T CA 0.132 62.304 62.100 0.121 0.000 1.115 131 T CB 0.150 69.075 68.868 0.095 0.000 0.939 131 T HN 0.453 nan 8.240 nan 0.000 0.462 132 N N 2.326 121.000 118.700 -0.044 0.000 2.430 132 N HA 0.357 5.097 4.740 0.000 0.000 0.298 132 N C -2.959 172.436 175.510 -0.192 0.000 1.130 132 N CA -1.794 51.111 53.050 -0.241 0.000 0.894 132 N CB 1.221 39.410 38.487 -0.497 0.000 1.209 132 N HN 0.112 nan 8.380 nan 0.000 0.503 133 P HA 0.144 nan 4.420 nan 0.000 0.271 133 P C 0.148 177.365 177.300 -0.139 0.000 1.220 133 P CA -0.045 62.950 63.100 -0.175 0.000 0.768 133 P CB 0.806 32.443 31.700 -0.105 0.000 0.848 134 L N 4.726 125.869 121.223 -0.134 0.000 2.468 134 L HA 0.247 4.587 4.340 0.000 0.000 0.253 134 L C -1.686 175.140 176.870 -0.073 0.000 1.237 134 L CA -1.885 52.892 54.840 -0.105 0.000 0.823 134 L CB -0.947 41.044 42.059 -0.113 0.000 1.124 134 L HN 0.225 nan 8.230 nan 0.000 0.504 135 P HA 0.115 nan 4.420 nan 0.000 0.269 135 P C -2.457 174.853 177.300 0.017 0.000 1.209 135 P CA -1.017 62.093 63.100 0.017 0.000 0.776 135 P CB -0.363 31.386 31.700 0.082 0.000 0.876 136 P HA 0.028 nan 4.420 nan 0.000 0.263 136 P C -0.489 176.840 177.300 0.049 0.000 1.175 136 P CA 0.968 64.092 63.100 0.040 0.000 0.761 136 P CB 0.250 31.981 31.700 0.052 0.000 0.794 137 I N 3.073 123.664 120.570 0.035 0.000 2.410 137 I HA 0.210 4.380 4.170 0.000 0.000 0.286 137 I C -0.176 175.971 176.117 0.051 0.000 1.009 137 I CA -1.032 60.294 61.300 0.043 0.000 1.111 137 I CB 2.061 40.072 38.000 0.019 0.000 1.262 137 I HN -0.021 nan 8.210 nan 0.000 0.443 138 V N 5.841 125.797 119.914 0.070 0.000 2.350 138 V HA 0.568 4.688 4.120 0.000 0.000 0.276 138 V C 0.403 176.549 176.094 0.087 0.000 1.028 138 V CA -0.521 61.825 62.300 0.076 0.000 0.860 138 V CB 1.303 33.174 31.823 0.079 0.000 0.990 138 V HN 0.798 nan 8.190 nan 0.000 0.453 139 A N 4.908 127.765 122.820 0.062 0.000 2.258 139 A HA 0.688 5.008 4.320 0.000 0.000 0.316 139 A C -0.374 177.267 177.584 0.095 0.000 1.279 139 A CA -0.486 51.584 52.037 0.056 0.000 0.876 139 A CB 1.283 20.188 19.000 -0.159 0.000 1.170 139 A HN 1.070 nan 8.150 nan 0.000 0.520 140 V N 4.687 124.719 119.914 0.196 0.000 2.350 140 V HA 0.348 4.468 4.120 0.000 0.000 0.276 140 V C -0.065 176.204 176.094 0.290 0.000 1.028 140 V CA -0.700 61.716 62.300 0.194 0.000 0.860 140 V CB 0.844 32.753 31.823 0.143 0.000 0.990 140 V HN 0.903 nan 8.190 nan 0.000 0.453 141 N N 3.973 122.822 118.700 0.248 0.000 2.473 141 N HA 0.372 5.112 4.740 0.000 0.000 0.291 141 N C 0.124 175.745 175.510 0.186 0.000 1.083 141 N CA -0.196 53.033 53.050 0.297 0.000 0.951 141 N CB 1.986 40.630 38.487 0.261 0.000 1.164 141 N HN 0.747 nan 8.380 nan 0.000 0.480 142 T N 0.545 115.193 114.554 0.156 0.000 3.111 142 T HA 0.158 4.508 4.350 0.000 0.000 0.284 142 T C -0.553 174.195 174.700 0.081 0.000 0.983 142 T CA 0.124 62.281 62.100 0.095 0.000 0.900 142 T CB 0.411 69.318 68.868 0.065 0.000 1.132 142 T HN 0.417 nan 8.240 nan 0.000 0.531 143 T N 2.270 116.888 114.554 0.107 0.000 2.937 143 T HA 0.561 4.911 4.350 0.000 0.000 0.297 143 T C -0.237 174.526 174.700 0.105 0.000 0.991 143 T CA -0.558 61.598 62.100 0.093 0.000 0.990 143 T CB 1.530 70.458 68.868 0.099 0.000 0.991 143 T HN 0.086 nan 8.240 nan 0.000 0.440 144 A N 2.513 125.376 122.820 0.072 0.000 3.063 144 A HA 0.632 4.952 4.320 0.000 0.000 0.263 144 A C 1.233 178.861 177.584 0.073 0.000 1.736 144 A CA 0.258 52.336 52.037 0.069 0.000 1.408 144 A CB -0.831 18.188 19.000 0.031 0.000 1.108 144 A HN 1.030 nan 8.150 nan 0.000 0.621 145 G N -0.447 108.423 108.800 0.118 0.000 3.320 145 G HA2 0.064 4.024 3.960 0.000 0.000 0.180 145 G HA3 0.064 4.024 3.960 0.000 0.000 0.180 145 G C 1.354 176.398 174.900 0.240 0.000 1.267 145 G CA 0.954 46.121 45.100 0.112 0.000 0.822 145 G HN 0.703 nan 8.290 nan 0.000 0.681 146 T N -0.997 113.741 114.554 0.307 0.000 2.937 146 T HA 0.362 4.712 4.350 0.000 0.000 0.260 146 T C 1.872 176.854 174.700 0.471 0.000 1.051 146 T CA 1.739 64.106 62.100 0.446 0.000 1.141 146 T CB -0.253 68.811 68.868 0.326 0.000 0.879 146 T HN 1.837 nan 8.240 nan 0.000 0.459 147 A N 0.702 123.728 122.820 0.343 0.000 2.832 147 A HA -0.197 4.123 4.320 0.000 0.000 0.280 147 A C 1.638 179.325 177.584 0.171 0.000 1.464 147 A CA 1.032 53.218 52.037 0.248 0.000 0.804 147 A CB -2.548 16.616 19.000 0.273 0.000 1.020 147 A HN 0.632 nan 8.150 nan 0.000 0.563 148 S N 0.158 115.983 115.700 0.207 0.000 2.507 148 S HA -0.100 4.370 4.470 0.000 0.000 0.235 148 S C 1.798 176.363 174.600 -0.059 0.000 0.988 148 S CA 0.935 59.223 58.200 0.147 0.000 0.944 148 S CB -0.158 63.205 63.200 0.273 0.000 0.762 148 S HN 0.980 nan 8.310 nan 0.000 0.526 149 E N 0.917 120.980 120.200 -0.228 0.000 2.418 149 E HA -0.013 4.337 4.350 0.000 0.000 0.197 149 E C 1.082 177.595 176.600 -0.145 0.000 1.026 149 E CA 0.584 56.769 56.400 -0.358 0.000 0.862 149 E CB -0.085 29.394 29.700 -0.369 0.000 0.799 149 E HN 0.384 nan 8.360 nan 0.000 0.518 150 V N 0.878 120.734 119.914 -0.096 0.000 3.078 150 V HA 0.172 4.293 4.120 0.000 0.000 0.344 150 V C -0.270 175.733 176.094 -0.152 0.000 1.409 150 V CA 0.082 62.323 62.300 -0.099 0.000 1.146 150 V CB 0.765 32.542 31.823 -0.076 0.000 1.126 150 V HN 0.108 nan 8.190 nan 0.000 0.513 151 T N 0.915 115.392 114.554 -0.129 0.000 2.912 151 T HA 0.334 4.684 4.350 0.000 0.000 0.288 151 T C 0.978 175.587 174.700 -0.153 0.000 1.030 151 T CA -0.610 61.399 62.100 -0.151 0.000 1.020 151 T CB 1.643 70.487 68.868 -0.038 0.000 1.056 151 T HN 0.425 nan 8.240 nan 0.000 0.480 152 R N 1.644 121.978 120.500 -0.276 0.000 2.317 152 R HA 0.107 4.447 4.340 0.000 0.000 0.208 152 R C -0.563 175.544 176.300 -0.322 0.000 0.914 152 R CA 0.199 56.117 56.100 -0.303 0.000 1.060 152 R CB -0.236 29.859 30.300 -0.343 0.000 1.015 152 R HN 0.606 nan 8.270 nan 0.000 0.498 153 H N -0.059 118.991 119.070 -0.035 0.000 2.467 153 H HA 0.317 4.873 4.556 0.000 0.000 0.331 153 H C -0.833 174.489 175.328 -0.010 0.000 1.120 153 H CA -0.487 55.556 56.048 -0.007 0.000 1.270 153 H CB 1.772 31.548 29.762 0.024 0.000 1.466 153 H HN 0.100 nan 8.280 nan 0.000 0.504 154 C N 4.504 123.867 119.300 0.105 0.000 2.322 154 C HA 0.573 5.033 4.460 0.000 0.000 0.324 154 C C -0.616 174.373 174.990 -0.001 0.000 1.249 154 C CA -0.550 58.493 59.018 0.042 0.000 1.453 154 C CB -0.538 27.210 27.740 0.012 0.000 2.145 154 C HN 0.705 nan 8.230 nan 0.000 0.466 155 V N 9.145 129.028 119.914 -0.052 0.000 2.376 155 V HA 0.628 4.748 4.120 0.000 0.000 0.287 155 V C -1.139 174.801 176.094 -0.257 0.000 1.015 155 V CA -0.283 61.918 62.300 -0.165 0.000 0.834 155 V CB 1.005 32.750 31.823 -0.130 0.000 1.001 155 V HN 0.814 nan 8.190 nan 0.000 0.428 156 L N 4.723 125.632 121.223 -0.525 0.000 2.298 156 L HA 0.726 5.066 4.340 0.000 0.000 0.268 156 L C 0.480 177.012 176.870 -0.563 0.000 1.010 156 L CA -0.350 54.180 54.840 -0.518 0.000 0.812 156 L CB 2.032 43.772 42.059 -0.531 0.000 1.331 156 L HN 0.557 nan 8.230 nan 0.000 0.450 157 T N 1.148 115.541 114.554 -0.269 0.000 2.797 157 T HA 0.303 4.653 4.350 0.000 0.000 0.279 157 T C -0.025 174.707 174.700 0.053 0.000 0.991 157 T CA -0.502 61.539 62.100 -0.098 0.000 0.979 157 T CB 1.074 69.917 68.868 -0.041 0.000 0.943 157 T HN 0.371 nan 8.240 nan 0.000 0.444 158 N N 1.859 120.667 118.700 0.181 0.000 2.414 158 N HA 0.134 4.874 4.740 0.000 0.000 0.256 158 N C 1.043 176.572 175.510 0.032 0.000 1.029 158 N CA -0.149 53.005 53.050 0.172 0.000 0.948 158 N CB 1.246 39.776 38.487 0.072 0.000 1.102 158 N HN 0.483 nan 8.380 nan 0.000 0.496 159 T N 2.279 116.844 114.554 0.019 0.000 2.867 159 T HA -0.156 4.194 4.350 0.000 0.000 0.268 159 T C 1.423 176.107 174.700 -0.027 0.000 1.057 159 T CA 1.256 63.357 62.100 0.001 0.000 1.136 159 T CB 0.099 68.974 68.868 0.011 0.000 0.874 159 T HN 0.674 nan 8.240 nan 0.000 0.466 160 E N 1.915 122.077 120.200 -0.064 0.000 2.015 160 E HA -0.148 4.202 4.350 0.000 0.000 0.191 160 E C 2.350 178.900 176.600 -0.083 0.000 0.991 160 E CA 2.105 58.456 56.400 -0.082 0.000 0.802 160 E CB -0.578 29.049 29.700 -0.123 0.000 0.759 160 E HN 0.547 nan 8.360 nan 0.000 0.447 161 T N -3.477 111.002 114.554 -0.125 0.000 2.985 161 T HA 0.145 4.495 4.350 0.000 0.000 0.266 161 T C 1.677 176.363 174.700 -0.023 0.000 1.076 161 T CA 2.420 64.470 62.100 -0.083 0.000 1.135 161 T CB -0.305 68.489 68.868 -0.123 0.000 0.890 161 T HN 0.508 nan 8.240 nan 0.000 0.480 162 K N -0.888 119.503 120.400 -0.014 0.000 3.459 162 K HA -0.003 4.317 4.320 0.000 0.000 0.291 162 K C 0.847 177.469 176.600 0.037 0.000 0.863 162 K CA 1.484 57.779 56.287 0.013 0.000 1.269 162 K CB -2.586 29.922 32.500 0.013 0.000 1.300 162 K HN 1.674 nan 8.250 nan 0.000 0.507 163 V N 2.092 122.041 119.914 0.058 0.000 2.834 163 V HA 0.634 4.754 4.120 0.000 0.000 0.301 163 V C 0.711 176.887 176.094 0.138 0.000 1.066 163 V CA -0.138 62.217 62.300 0.092 0.000 1.052 163 V CB 0.853 32.743 31.823 0.112 0.000 1.021 163 V HN 0.494 nan 8.190 nan 0.000 0.480 164 K N 2.730 123.186 120.400 0.094 0.000 2.168 164 K HA 0.674 4.994 4.320 0.000 0.000 0.258 164 K C -0.856 175.860 176.600 0.194 0.000 1.010 164 K CA 0.239 56.554 56.287 0.048 0.000 0.929 164 K CB 0.871 33.329 32.500 -0.069 0.000 0.998 164 K HN 0.760 nan 8.250 nan 0.000 0.479 165 F N -2.112 117.886 119.950 0.080 0.000 2.601 165 F HA 0.535 5.062 4.527 0.000 0.000 0.309 165 F C -1.104 174.729 175.800 0.056 0.000 1.089 165 F CA -1.361 56.697 58.000 0.096 0.000 0.940 165 F CB 0.753 39.877 39.000 0.207 0.000 1.273 165 F HN 0.045 nan 8.300 nan 0.000 0.450 166 V N 3.437 123.478 119.914 0.212 0.000 2.547 166 V HA 0.523 4.643 4.120 0.000 0.000 0.299 166 V C -0.200 176.020 176.094 0.211 0.000 1.040 166 V CA -0.799 61.581 62.300 0.134 0.000 0.913 166 V CB 1.835 33.719 31.823 0.102 0.000 0.992 166 V HN 0.759 nan 8.190 nan 0.000 0.449 167 I N 3.745 124.415 120.570 0.166 0.000 2.411 167 I HA 0.389 4.559 4.170 0.000 0.000 0.284 167 I C -0.740 175.419 176.117 0.070 0.000 1.012 167 I CA -0.541 60.833 61.300 0.124 0.000 1.119 167 I CB 1.833 39.901 38.000 0.113 0.000 1.261 167 I HN 0.308 nan 8.210 nan 0.000 0.448 168 V N 5.064 125.012 119.914 0.057 0.000 2.350 168 V HA 0.604 4.724 4.120 0.000 0.000 0.276 168 V C 0.002 176.070 176.094 -0.044 0.000 1.028 168 V CA -0.223 62.077 62.300 0.001 0.000 0.860 168 V CB 1.227 33.088 31.823 0.063 0.000 0.990 168 V HN 0.767 nan 8.190 nan 0.000 0.453 169 S N 4.586 120.227 115.700 -0.098 0.000 2.543 169 S HA 0.335 4.805 4.470 0.000 0.000 0.274 169 S C 0.294 174.847 174.600 -0.078 0.000 1.149 169 S CA -0.653 57.495 58.200 -0.086 0.000 0.866 169 S CB 1.305 64.395 63.200 -0.184 0.000 1.111 169 S HN 0.829 nan 8.310 nan 0.000 0.457 170 W N 4.235 125.482 121.300 -0.088 0.000 2.392 170 W HA -0.022 4.638 4.660 0.000 0.000 0.279 170 W C 0.853 177.332 176.519 -0.067 0.000 1.225 170 W CA 0.733 58.028 57.345 -0.083 0.000 1.233 170 W CB -0.726 28.699 29.460 -0.059 0.000 1.122 170 W HN 0.695 nan 8.180 nan 0.000 0.561 171 R N 0.952 120.959 120.500 -0.822 0.000 2.316 171 R HA -0.025 4.315 4.340 0.000 0.000 0.202 171 R C 1.564 177.656 176.300 -0.347 0.000 1.029 171 R CA 1.183 56.827 56.100 -0.761 0.000 1.018 171 R CB -0.423 29.364 30.300 -0.854 0.000 0.888 171 R HN 0.399 nan 8.270 nan 0.000 0.471 172 N N -0.272 118.282 118.700 -0.243 0.000 2.446 172 N HA -0.020 4.720 4.740 0.000 0.000 0.179 172 N C -0.512 174.934 175.510 -0.107 0.000 1.054 172 N CA -0.233 52.725 53.050 -0.154 0.000 0.905 172 N CB 0.244 38.653 38.487 -0.131 0.000 0.973 172 N HN -0.058 nan 8.380 nan 0.000 0.448 173 L N 2.494 123.662 121.223 -0.092 0.000 2.584 173 L HA 0.098 4.438 4.340 0.000 0.000 0.272 173 L C -1.933 174.910 176.870 -0.045 0.000 1.195 173 L CA -1.439 53.366 54.840 -0.058 0.000 0.920 173 L CB -0.373 41.679 42.059 -0.011 0.000 1.173 173 L HN -0.085 nan 8.230 nan 0.000 0.489 174 P HA 0.081 nan 4.420 nan 0.000 0.267 174 P C 0.560 177.861 177.300 0.002 0.000 1.200 174 P CA 0.062 63.150 63.100 -0.021 0.000 0.772 174 P CB 0.546 32.227 31.700 -0.031 0.000 0.855 175 S N 0.012 115.723 115.700 0.018 0.000 2.370 175 S HA -0.027 4.443 4.470 0.000 0.000 0.226 175 S C 0.806 175.436 174.600 0.049 0.000 1.033 175 S CA 0.954 59.176 58.200 0.036 0.000 1.011 175 S CB -0.147 63.079 63.200 0.044 0.000 0.852 175 S HN 0.333 nan 8.310 nan 0.000 0.457 176 V N 1.241 121.191 119.914 0.061 0.000 2.851 176 V HA 0.530 4.650 4.120 0.000 0.000 0.307 176 V C -0.568 175.579 176.094 0.089 0.000 1.129 176 V CA -0.901 61.457 62.300 0.096 0.000 0.932 176 V CB 2.233 34.154 31.823 0.163 0.000 1.024 176 V HN 0.343 nan 8.190 nan 0.000 0.426 177 S N 4.749 120.510 115.700 0.101 0.000 2.501 177 S HA 0.871 5.341 4.470 0.000 0.000 0.301 177 S C -0.939 173.775 174.600 0.190 0.000 1.096 177 S CA -0.610 57.649 58.200 0.099 0.000 1.063 177 S CB 1.566 64.801 63.200 0.058 0.000 1.042 177 S HN 0.543 nan 8.310 nan 0.000 0.494 178 I N 2.777 123.451 120.570 0.173 0.000 2.447 178 I HA 0.380 4.550 4.170 0.000 0.000 0.287 178 I C -0.537 175.700 176.117 0.199 0.000 1.023 178 I CA -0.526 60.899 61.300 0.208 0.000 1.083 178 I CB 1.883 39.966 38.000 0.138 0.000 1.245 178 I HN 0.668 nan 8.210 nan 0.000 0.434 179 N N 5.006 123.862 118.700 0.259 0.000 2.898 179 N HA 0.151 4.891 4.740 0.000 0.000 0.245 179 N C -1.277 174.370 175.510 0.228 0.000 1.185 179 N CA -0.351 52.846 53.050 0.246 0.000 0.879 179 N CB 1.192 39.853 38.487 0.291 0.000 1.157 179 N HN 0.522 nan 8.380 nan 0.000 0.503 180 D N 2.373 122.863 120.400 0.150 0.000 2.359 180 D HA 0.202 4.842 4.640 0.000 0.000 0.230 180 D C -1.332 175.007 176.300 0.065 0.000 1.118 180 D CA -2.028 52.036 54.000 0.107 0.000 0.844 180 D CB 1.826 42.671 40.800 0.075 0.000 1.059 180 D HN 0.208 nan 8.370 nan 0.000 0.493 181 P HA -0.140 nan 4.420 nan 0.000 0.218 181 P C 1.703 178.996 177.300 -0.012 0.000 1.149 181 P CA 0.185 63.269 63.100 -0.027 0.000 0.817 181 P CB 0.580 32.214 31.700 -0.109 0.000 0.785 182 L N -1.178 120.047 121.223 0.003 0.000 2.263 182 L HA -0.137 4.203 4.340 0.000 0.000 0.216 182 L C 2.148 179.030 176.870 0.020 0.000 1.111 182 L CA 1.477 56.323 54.840 0.009 0.000 0.773 182 L CB -1.667 40.404 42.059 0.020 0.000 0.906 182 L HN -0.036 nan 8.230 nan 0.000 0.439 183 L N -1.804 119.438 121.223 0.032 0.000 2.591 183 L HA 0.050 4.390 4.340 0.000 0.000 0.228 183 L C 1.792 178.681 176.870 0.031 0.000 1.133 183 L CA 1.038 55.901 54.840 0.040 0.000 0.880 183 L CB -0.517 41.577 42.059 0.058 0.000 1.033 183 L HN 0.299 nan 8.230 nan 0.000 0.450 184 M N -2.513 117.098 119.600 0.019 0.000 2.331 184 M HA 0.130 4.610 4.480 0.000 0.000 0.266 184 M C 1.858 178.160 176.300 0.002 0.000 1.055 184 M CA 0.236 55.544 55.300 0.013 0.000 1.048 184 M CB 0.468 33.074 32.600 0.010 0.000 1.460 184 M HN 0.022 nan 8.290 nan 0.000 0.519 185 I N 0.968 121.536 120.570 -0.004 0.000 2.236 185 I HA -0.250 3.920 4.170 0.000 0.000 0.249 185 I C 2.270 178.385 176.117 -0.004 0.000 1.102 185 I CA 1.611 62.906 61.300 -0.009 0.000 1.365 185 I CB -0.612 37.382 38.000 -0.010 0.000 1.051 185 I HN 0.418 nan 8.210 nan 0.000 0.420 186 G N 0.935 109.736 108.800 0.002 0.000 2.776 186 G HA2 -0.099 3.861 3.960 0.000 0.000 0.209 186 G HA3 -0.099 3.861 3.960 0.000 0.000 0.209 186 G C 0.618 175.519 174.900 0.003 0.000 1.145 186 G CA -0.142 44.959 45.100 0.003 0.000 0.791 186 G HN 0.299 nan 8.290 nan 0.000 0.530 187 K N 1.553 121.956 120.400 0.004 0.000 2.379 187 K HA 0.218 4.538 4.320 0.000 0.000 0.284 187 K C -2.437 174.164 176.600 0.002 0.000 1.044 187 K CA -1.337 54.953 56.287 0.005 0.000 0.974 187 K CB 0.877 33.382 32.500 0.008 0.000 0.962 187 K HN 0.037 nan 8.250 nan 0.000 0.474 188 P HA 0.018 nan 4.420 nan 0.000 0.275 188 P C 0.279 177.578 177.300 -0.001 0.000 1.228 188 P CA -0.125 62.975 63.100 0.000 0.000 0.786 188 P CB 0.932 32.633 31.700 0.001 0.000 0.927 189 A N 3.024 125.842 122.820 -0.003 0.000 1.915 189 A HA -0.283 4.037 4.320 0.000 0.000 0.220 189 A C 2.143 179.724 177.584 -0.006 0.000 1.198 189 A CA 2.691 54.725 52.037 -0.005 0.000 0.647 189 A CB -1.787 17.210 19.000 -0.005 0.000 0.825 189 A HN 0.581 nan 8.150 nan 0.000 0.456 190 A N -0.967 121.850 122.820 -0.005 0.000 1.933 190 A HA -0.026 4.294 4.320 0.000 0.000 0.218 190 A C 2.158 179.739 177.584 -0.005 0.000 1.175 190 A CA 1.571 53.605 52.037 -0.006 0.000 0.628 190 A CB -0.457 18.541 19.000 -0.004 0.000 0.814 190 A HN 0.541 nan 8.150 nan 0.000 0.444 191 L N 0.255 121.478 121.223 0.000 0.000 2.109 191 L HA -0.090 4.250 4.340 0.000 0.000 0.207 191 L C 2.681 179.554 176.870 0.004 0.000 1.086 191 L CA 2.609 57.452 54.840 0.005 0.000 0.760 191 L CB -1.053 41.012 42.059 0.010 0.000 0.910 191 L HN 0.608 nan 8.230 nan 0.000 0.437 192 T N -2.155 112.399 114.554 0.000 0.000 2.985 192 T HA -0.013 4.337 4.350 0.000 0.000 0.266 192 T C 1.888 176.583 174.700 -0.009 0.000 1.076 192 T CA 0.975 63.074 62.100 -0.002 0.000 1.135 192 T CB -0.093 68.773 68.868 -0.003 0.000 0.890 192 T HN 0.331 nan 8.240 nan 0.000 0.480 193 A N 1.460 124.273 122.820 -0.013 0.000 1.873 193 A HA 0.427 4.747 4.320 0.000 0.000 0.215 193 A C 2.829 180.394 177.584 -0.031 0.000 1.186 193 A CA 1.690 53.715 52.037 -0.021 0.000 0.616 193 A CB -1.412 17.576 19.000 -0.020 0.000 0.823 193 A HN 0.750 nan 8.150 nan 0.000 0.442 194 A N -0.197 122.607 122.820 -0.027 0.000 1.873 194 A HA -0.092 4.228 4.320 0.000 0.000 0.215 194 A C 2.437 179.992 177.584 -0.047 0.000 1.186 194 A CA 2.547 54.561 52.037 -0.039 0.000 0.616 194 A CB -1.389 17.599 19.000 -0.022 0.000 0.823 194 A HN 0.730 nan 8.150 nan 0.000 0.442 195 T N -2.812 111.730 114.554 -0.020 0.000 2.951 195 T HA 0.091 4.441 4.350 0.000 0.000 0.268 195 T C 1.865 176.545 174.700 -0.034 0.000 1.073 195 T CA 1.348 63.441 62.100 -0.011 0.000 1.134 195 T CB -0.693 68.191 68.868 0.026 0.000 0.884 195 T HN 0.398 nan 8.240 nan 0.000 0.479 196 G N 1.667 110.448 108.800 -0.032 0.000 2.418 196 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 196 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 196 G C 1.608 176.468 174.900 -0.066 0.000 1.158 196 G CA 0.870 45.949 45.100 -0.035 0.000 0.771 196 G HN 0.327 nan 8.290 nan 0.000 0.545 197 M N 0.752 120.303 119.600 -0.082 0.000 2.175 197 M HA -0.001 4.479 4.480 0.000 0.000 0.264 197 M C 2.024 178.219 176.300 -0.176 0.000 1.063 197 M CA 0.943 56.178 55.300 -0.109 0.000 1.119 197 M CB -0.919 31.619 32.600 -0.102 0.000 1.377 197 M HN 0.176 nan 8.290 nan 0.000 0.415 198 D N 0.712 120.981 120.400 -0.219 0.000 2.103 198 D HA -0.142 4.498 4.640 0.000 0.000 0.190 198 D C 1.901 177.839 176.300 -0.603 0.000 0.997 198 D CA 2.138 55.915 54.000 -0.372 0.000 0.833 198 D CB -0.007 40.650 40.800 -0.238 0.000 0.961 198 D HN 0.272 nan 8.370 nan 0.000 0.447 199 A N 0.703 123.302 122.820 -0.369 0.000 1.917 199 A HA -0.160 4.160 4.320 0.000 0.000 0.219 199 A C 2.564 180.089 177.584 -0.099 0.000 1.182 199 A CA 1.336 53.254 52.037 -0.199 0.000 0.633 199 A CB -0.924 18.064 19.000 -0.019 0.000 0.819 199 A HN 0.441 nan 8.150 nan 0.000 0.448 200 L N -0.638 120.526 121.223 -0.097 0.000 2.017 200 L HA -0.163 4.177 4.340 0.000 0.000 0.208 200 L C 2.650 179.502 176.870 -0.030 0.000 1.073 200 L CA 2.226 57.037 54.840 -0.049 0.000 0.745 200 L CB -0.693 41.335 42.059 -0.053 0.000 0.894 200 L HN 0.429 nan 8.230 nan 0.000 0.432 201 T N -1.744 112.768 114.554 -0.069 0.000 2.746 201 T HA -0.225 4.125 4.350 0.000 0.000 0.267 201 T C 1.552 176.326 174.700 0.124 0.000 1.039 201 T CA 1.497 63.603 62.100 0.009 0.000 1.142 201 T CB -0.507 68.338 68.868 -0.038 0.000 0.866 201 T HN 0.550 nan 8.240 nan 0.000 0.444 202 H N 0.814 119.891 119.070 0.012 0.000 2.319 202 H HA -0.019 4.537 4.556 0.000 0.000 0.299 202 H C 2.645 178.000 175.328 0.045 0.000 1.092 202 H CA 0.870 56.867 56.048 -0.085 0.000 1.302 202 H CB -0.110 29.611 29.762 -0.069 0.000 1.373 202 H HN 0.392 nan 8.280 nan 0.000 0.497 203 A N 0.841 123.770 122.820 0.182 0.000 1.873 203 A HA -0.137 4.183 4.320 0.000 0.000 0.215 203 A C 2.628 180.267 177.584 0.092 0.000 1.186 203 A CA 1.658 53.768 52.037 0.122 0.000 0.616 203 A CB -0.914 18.119 19.000 0.055 0.000 0.823 203 A HN 0.354 nan 8.150 nan 0.000 0.442 204 V N -1.236 118.713 119.914 0.059 0.000 2.453 204 V HA -0.154 3.966 4.120 0.000 0.000 0.247 204 V C 1.854 177.984 176.094 0.061 0.000 1.048 204 V CA 2.379 64.703 62.300 0.041 0.000 1.049 204 V CB -0.737 31.079 31.823 -0.012 0.000 0.672 204 V HN 0.592 nan 8.190 nan 0.000 0.457 205 E N 1.053 121.300 120.200 0.079 0.000 2.072 205 E HA -0.105 4.245 4.350 0.000 0.000 0.191 205 E C 2.418 179.061 176.600 0.072 0.000 0.985 205 E CA 1.370 57.813 56.400 0.073 0.000 0.801 205 E CB -0.373 29.382 29.700 0.092 0.000 0.750 205 E HN 0.744 nan 8.360 nan 0.000 0.452 206 A N 0.871 123.762 122.820 0.118 0.000 1.933 206 A HA -0.213 4.107 4.320 0.000 0.000 0.218 206 A C 2.024 179.676 177.584 0.114 0.000 1.175 206 A CA 1.287 53.407 52.037 0.138 0.000 0.628 206 A CB -0.679 18.442 19.000 0.202 0.000 0.814 206 A HN 0.346 nan 8.150 nan 0.000 0.444 207 Y N 1.158 121.440 120.300 -0.030 0.000 2.200 207 Y HA -0.117 4.433 4.550 0.000 0.000 0.290 207 Y C 1.915 177.750 175.900 -0.108 0.000 1.137 207 Y CA 1.621 59.674 58.100 -0.078 0.000 1.163 207 Y CB -0.211 38.183 38.460 -0.110 0.000 0.988 207 Y HN 0.420 nan 8.280 nan 0.000 0.518 208 I N -1.997 118.469 120.570 -0.174 0.000 3.793 208 I HA 0.174 4.344 4.170 0.000 0.000 0.315 208 I C 1.173 177.200 176.117 -0.151 0.000 1.275 208 I CA 0.128 61.272 61.300 -0.260 0.000 1.214 208 I CB -0.450 37.402 38.000 -0.247 0.000 1.018 208 I HN 0.043 nan 8.210 nan 0.000 0.439 209 S N 1.746 117.392 115.700 -0.090 0.000 2.566 209 S HA 0.025 4.495 4.470 0.000 0.000 0.280 209 S C 1.301 175.856 174.600 -0.075 0.000 1.343 209 S CA -0.105 58.061 58.200 -0.057 0.000 1.036 209 S CB 0.650 63.851 63.200 0.001 0.000 0.866 209 S HN 0.410 nan 8.310 nan 0.000 0.526 210 K N 1.542 121.897 120.400 -0.076 0.000 2.211 210 K HA -0.098 4.222 4.320 0.000 0.000 0.204 210 K C 0.386 176.994 176.600 0.013 0.000 1.047 210 K CA 1.373 57.619 56.287 -0.068 0.000 0.935 210 K CB -0.129 32.290 32.500 -0.135 0.000 0.728 210 K HN 0.606 nan 8.250 nan 0.000 0.452 211 D N 0.169 120.597 120.400 0.046 0.000 2.340 211 D HA 0.086 4.726 4.640 0.000 0.000 0.217 211 D C 0.117 176.439 176.300 0.037 0.000 1.081 211 D CA 0.046 54.135 54.000 0.149 0.000 0.842 211 D CB 0.233 41.139 40.800 0.176 0.000 0.934 211 D HN 0.085 nan 8.370 nan 0.000 0.511 212 A N 1.812 124.600 122.820 -0.053 0.000 2.483 212 A HA 0.309 4.629 4.320 0.000 0.000 0.238 212 A C 0.704 178.106 177.584 -0.303 0.000 1.070 212 A CA -0.022 51.926 52.037 -0.148 0.000 0.770 212 A CB 0.185 19.085 19.000 -0.166 0.000 1.008 212 A HN 0.357 nan 8.150 nan 0.000 0.497 213 N N 1.023 119.500 118.700 -0.372 0.000 2.732 213 N HA 0.350 5.090 4.740 0.000 0.000 0.259 213 N C -2.928 172.432 175.510 -0.251 0.000 1.402 213 N CA -1.716 51.055 53.050 -0.464 0.000 0.829 213 N CB 1.348 39.225 38.487 -1.017 0.000 1.495 213 N HN 0.092 nan 8.380 nan 0.000 0.511 214 P HA -0.124 nan 4.420 nan 0.000 0.217 214 P C 1.543 178.774 177.300 -0.114 0.000 1.148 214 P CA 0.862 63.896 63.100 -0.109 0.000 0.828 214 P CB 0.281 31.928 31.700 -0.089 0.000 0.783 215 V N -1.049 118.760 119.914 -0.174 0.000 2.307 215 V HA -0.218 3.902 4.120 0.000 0.000 0.245 215 V C 2.435 178.447 176.094 -0.136 0.000 1.045 215 V CA 2.422 64.594 62.300 -0.213 0.000 1.024 215 V CB -1.746 29.865 31.823 -0.354 0.000 0.651 215 V HN 0.165 nan 8.190 nan 0.000 0.449 216 T N -0.232 114.272 114.554 -0.083 0.000 2.684 216 T HA -0.210 4.140 4.350 0.000 0.000 0.267 216 T C 1.684 176.419 174.700 0.057 0.000 1.036 216 T CA 1.867 63.990 62.100 0.039 0.000 1.148 216 T CB -0.433 68.434 68.868 -0.002 0.000 0.863 216 T HN 0.484 nan 8.240 nan 0.000 0.436 217 D N 1.101 121.529 120.400 0.047 0.000 2.158 217 D HA -0.072 4.568 4.640 0.000 0.000 0.197 217 D C 2.249 178.583 176.300 0.058 0.000 0.995 217 D CA 1.179 55.270 54.000 0.151 0.000 0.846 217 D CB -0.518 40.392 40.800 0.184 0.000 0.941 217 D HN 0.428 nan 8.370 nan 0.000 0.456 218 A N 1.103 123.926 122.820 0.006 0.000 1.873 218 A HA -0.156 4.164 4.320 0.000 0.000 0.218 218 A C 2.354 179.927 177.584 -0.018 0.000 1.193 218 A CA 2.718 54.742 52.037 -0.023 0.000 0.629 218 A CB -0.873 18.101 19.000 -0.043 0.000 0.826 218 A HN 0.269 nan 8.150 nan 0.000 0.447 219 A N -0.502 122.328 122.820 0.017 0.000 1.873 219 A HA 0.208 4.528 4.320 0.000 0.000 0.215 219 A C 2.526 180.119 177.584 0.014 0.000 1.186 219 A CA 2.119 54.174 52.037 0.029 0.000 0.616 219 A CB -1.036 18.012 19.000 0.080 0.000 0.823 219 A HN 1.100 nan 8.150 nan 0.000 0.442 220 A N -0.590 122.245 122.820 0.026 0.000 1.898 220 A HA -0.089 4.231 4.320 0.000 0.000 0.216 220 A C 2.257 179.753 177.584 -0.146 0.000 1.181 220 A CA 1.789 53.824 52.037 -0.003 0.000 0.620 220 A CB -0.541 18.510 19.000 0.084 0.000 0.819 220 A HN 0.521 nan 8.150 nan 0.000 0.442 221 M N -1.392 118.070 119.600 -0.230 0.000 2.086 221 M HA -0.217 4.263 4.480 0.000 0.000 0.261 221 M C 2.470 178.661 176.300 -0.183 0.000 1.067 221 M CA 2.105 57.216 55.300 -0.315 0.000 1.116 221 M CB -0.290 32.136 32.600 -0.290 0.000 1.348 221 M HN 0.541 nan 8.290 nan 0.000 0.407 222 Q N 0.466 120.196 119.800 -0.117 0.000 2.079 222 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 222 Q C 1.955 177.913 176.000 -0.070 0.000 0.974 222 Q CA 2.155 57.905 55.803 -0.089 0.000 0.840 222 Q CB -0.299 28.397 28.738 -0.070 0.000 0.898 222 Q HN 0.472 nan 8.270 nan 0.000 0.430 223 A N 0.333 123.124 122.820 -0.048 0.000 1.892 223 A HA -0.211 4.109 4.320 0.000 0.000 0.218 223 A C 2.118 179.679 177.584 -0.038 0.000 1.188 223 A CA 1.789 53.817 52.037 -0.016 0.000 0.631 223 A CB -0.873 18.140 19.000 0.022 0.000 0.822 223 A HN 0.497 nan 8.150 nan 0.000 0.447 224 I N -1.407 119.115 120.570 -0.079 0.000 2.179 224 I HA -0.245 3.925 4.170 0.000 0.000 0.242 224 I C 2.698 178.766 176.117 -0.083 0.000 1.088 224 I CA 1.713 62.959 61.300 -0.090 0.000 1.357 224 I CB -0.301 37.609 38.000 -0.149 0.000 1.051 224 I HN 0.331 nan 8.210 nan 0.000 0.409 225 R N 1.031 121.471 120.500 -0.099 0.000 2.094 225 R HA -0.188 4.152 4.340 0.000 0.000 0.239 225 R C 2.321 178.573 176.300 -0.080 0.000 1.137 225 R CA 1.692 57.737 56.100 -0.091 0.000 0.943 225 R CB -0.310 29.928 30.300 -0.103 0.000 0.850 225 R HN 0.282 nan 8.270 nan 0.000 0.433 226 L N 0.006 121.184 121.223 -0.075 0.000 2.046 226 L HA -0.189 4.151 4.340 0.000 0.000 0.208 226 L C 2.394 179.253 176.870 -0.017 0.000 1.077 226 L CA 1.287 56.089 54.840 -0.063 0.000 0.747 226 L CB -0.342 41.702 42.059 -0.025 0.000 0.896 226 L HN 0.288 nan 8.230 nan 0.000 0.432 227 I N -0.163 120.399 120.570 -0.014 0.000 2.226 227 I HA -0.269 3.901 4.170 0.000 0.000 0.245 227 I C 2.736 178.845 176.117 -0.012 0.000 1.100 227 I CA 1.176 62.472 61.300 -0.005 0.000 1.374 227 I CB -0.436 37.556 38.000 -0.013 0.000 1.057 227 I HN 0.186 nan 8.210 nan 0.000 0.413 228 A N 0.524 123.327 122.820 -0.027 0.000 2.019 228 A HA -0.155 4.165 4.320 0.000 0.000 0.219 228 A C 2.276 179.849 177.584 -0.020 0.000 1.164 228 A CA 1.422 53.443 52.037 -0.026 0.000 0.644 228 A CB -0.463 18.515 19.000 -0.037 0.000 0.805 228 A HN 0.372 nan 8.150 nan 0.000 0.449 229 R N -1.246 119.242 120.500 -0.021 0.000 2.312 229 R HA 0.193 4.533 4.340 0.000 0.000 0.205 229 R C 0.642 176.958 176.300 0.027 0.000 0.904 229 R CA 0.457 56.550 56.100 -0.012 0.000 1.052 229 R CB 0.199 30.471 30.300 -0.047 0.000 1.014 229 R HN 0.502 nan 8.270 nan 0.000 0.503 230 N N -0.908 117.815 118.700 0.039 0.000 2.149 230 N HA -0.029 4.711 4.740 0.000 0.000 0.229 230 N C 1.045 176.580 175.510 0.041 0.000 1.284 230 N CA 0.036 53.130 53.050 0.074 0.000 0.864 230 N CB 0.459 39.036 38.487 0.151 0.000 1.169 230 N HN -0.007 nan 8.380 nan 0.000 0.478 231 L N 2.698 123.933 121.223 0.021 0.000 1.994 231 L HA 0.016 4.356 4.340 0.000 0.000 0.208 231 L C 2.331 179.202 176.870 0.002 0.000 1.071 231 L CA 1.765 56.609 54.840 0.006 0.000 0.745 231 L CB -0.529 41.527 42.059 -0.005 0.000 0.892 231 L HN -0.029 nan 8.230 nan 0.000 0.431 232 R N -1.019 119.481 120.500 0.001 0.000 2.119 232 R HA -0.254 4.086 4.340 0.000 0.000 0.246 232 R C 2.253 178.555 176.300 0.003 0.000 1.146 232 R CA 2.170 58.270 56.100 -0.001 0.000 0.962 232 R CB -0.244 30.056 30.300 -0.001 0.000 0.863 232 R HN 0.485 nan 8.270 nan 0.000 0.442 233 Q N -0.849 118.957 119.800 0.010 0.000 2.172 233 Q HA -0.011 4.329 4.340 0.000 0.000 0.200 233 Q C 1.953 177.955 176.000 0.004 0.000 0.964 233 Q CA 1.546 57.356 55.803 0.011 0.000 0.855 233 Q CB 0.008 28.761 28.738 0.025 0.000 0.918 233 Q HN 0.370 nan 8.270 nan 0.000 0.444 234 A N 0.206 123.028 122.820 0.003 0.000 1.929 234 A HA -0.105 4.215 4.320 0.000 0.000 0.216 234 A C 2.206 179.785 177.584 -0.008 0.000 1.176 234 A CA 1.465 53.498 52.037 -0.006 0.000 0.628 234 A CB -0.842 18.155 19.000 -0.006 0.000 0.816 234 A HN 0.333 nan 8.150 nan 0.000 0.444 235 V N -2.359 117.552 119.914 -0.006 0.000 2.719 235 V HA 0.098 4.218 4.120 0.000 0.000 0.252 235 V C 2.343 178.433 176.094 -0.006 0.000 1.065 235 V CA 1.768 64.064 62.300 -0.007 0.000 1.086 235 V CB -0.847 30.971 31.823 -0.009 0.000 0.700 235 V HN 0.483 nan 8.190 nan 0.000 0.467 236 A N 0.163 122.980 122.820 -0.005 0.000 1.930 236 A HA 0.251 4.571 4.320 0.000 0.000 0.217 236 A C 1.151 178.732 177.584 -0.005 0.000 1.175 236 A CA 1.759 53.793 52.037 -0.004 0.000 0.627 236 A CB -0.284 18.715 19.000 -0.002 0.000 0.815 236 A HN 0.701 nan 8.150 nan 0.000 0.443 237 L N -1.810 119.409 121.223 -0.006 0.000 2.541 237 L HA 0.586 4.926 4.340 0.000 0.000 0.266 237 L C 0.889 177.752 176.870 -0.012 0.000 0.966 237 L CA 0.339 55.174 54.840 -0.008 0.000 0.871 237 L CB 1.339 43.393 42.059 -0.008 0.000 1.232 237 L HN 0.102 nan 8.230 nan 0.000 0.408 238 G N 0.940 109.733 108.800 -0.011 0.000 2.598 238 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 238 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 238 G C 1.066 175.954 174.900 -0.019 0.000 1.131 238 G CA 0.874 45.966 45.100 -0.014 0.000 0.785 238 G HN 0.689 nan 8.290 nan 0.000 0.539 239 S N -0.156 115.534 115.700 -0.017 0.000 2.548 239 S HA 0.081 4.551 4.470 0.000 0.000 0.215 239 S C 1.003 175.587 174.600 -0.026 0.000 0.976 239 S CA -0.395 57.794 58.200 -0.019 0.000 0.908 239 S CB -0.128 63.064 63.200 -0.013 0.000 0.781 239 S HN 0.188 nan 8.310 nan 0.000 0.519 240 N N 2.351 121.034 118.700 -0.028 0.000 2.412 240 N HA 0.060 4.801 4.740 0.000 0.000 0.279 240 N C 0.690 176.161 175.510 -0.064 0.000 1.287 240 N CA 0.043 53.071 53.050 -0.037 0.000 0.948 240 N CB 0.226 38.696 38.487 -0.028 0.000 1.255 240 N HN 0.435 nan 8.380 nan 0.000 0.485 241 L N 3.263 124.442 121.223 -0.073 0.000 2.044 241 L HA -0.152 4.188 4.340 0.000 0.000 0.205 241 L C 2.317 179.074 176.870 -0.189 0.000 1.075 241 L CA 1.084 55.861 54.840 -0.105 0.000 0.747 241 L CB -0.129 41.883 42.059 -0.079 0.000 0.903 241 L HN 0.668 nan 8.230 nan 0.000 0.435 242 Q N -0.462 119.218 119.800 -0.200 0.000 2.077 242 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 242 Q C 2.133 177.836 176.000 -0.494 0.000 0.989 242 Q CA 2.171 57.754 55.803 -0.367 0.000 0.853 242 Q CB -0.131 28.495 28.738 -0.185 0.000 0.907 242 Q HN 0.644 nan 8.270 nan 0.000 0.418 243 A N 0.335 123.037 122.820 -0.197 0.000 1.933 243 A HA -0.189 4.131 4.320 0.000 0.000 0.218 243 A C 2.020 179.534 177.584 -0.117 0.000 1.175 243 A CA 1.519 53.510 52.037 -0.078 0.000 0.628 243 A CB -0.379 18.613 19.000 -0.014 0.000 0.814 243 A HN 0.184 nan 8.150 nan 0.000 0.444 244 R N 0.104 120.508 120.500 -0.159 0.000 2.090 244 R HA -0.020 4.320 4.340 0.000 0.000 0.228 244 R C 2.008 178.158 176.300 -0.250 0.000 1.110 244 R CA 1.609 57.620 56.100 -0.149 0.000 0.973 244 R CB -0.440 29.793 30.300 -0.113 0.000 0.869 244 R HN 0.728 nan 8.270 nan 0.000 0.440 245 E N -1.062 118.897 120.200 -0.402 0.000 2.038 245 E HA -0.231 4.119 4.350 0.000 0.000 0.195 245 E C 1.701 177.808 176.600 -0.821 0.000 1.000 245 E CA 1.547 57.529 56.400 -0.696 0.000 0.803 245 E CB -0.264 29.008 29.700 -0.713 0.000 0.750 245 E HN 0.342 nan 8.360 nan 0.000 0.448 246 Y N -0.161 119.930 120.300 -0.350 0.000 2.293 246 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 246 Y C 2.235 178.069 175.900 -0.110 0.000 1.137 246 Y CA 0.663 58.675 58.100 -0.147 0.000 1.202 246 Y CB -0.350 38.099 38.460 -0.019 0.000 0.990 246 Y HN 0.088 nan 8.280 nan 0.000 0.537 247 M N -0.552 119.057 119.600 0.015 0.000 2.132 247 M HA -0.085 4.395 4.480 0.000 0.000 0.263 247 M C 2.466 178.758 176.300 -0.013 0.000 1.065 247 M CA 1.423 56.727 55.300 0.007 0.000 1.122 247 M CB -1.546 31.049 32.600 -0.007 0.000 1.365 247 M HN 0.252 nan 8.290 nan 0.000 0.411 248 A N -0.247 122.510 122.820 -0.104 0.000 1.883 248 A HA -0.199 4.121 4.320 0.000 0.000 0.217 248 A C 1.959 179.560 177.584 0.030 0.000 1.186 248 A CA 1.545 53.543 52.037 -0.065 0.000 0.624 248 A CB -1.070 17.847 19.000 -0.138 0.000 0.822 248 A HN 0.422 nan 8.150 nan 0.000 0.444 249 Y N -0.057 120.239 120.300 -0.008 0.000 2.128 249 Y HA -0.102 4.448 4.550 0.000 0.000 0.284 249 Y C 2.987 178.850 175.900 -0.062 0.000 1.154 249 Y CA 0.281 58.318 58.100 -0.105 0.000 1.149 249 Y CB -1.428 36.989 38.460 -0.072 0.000 0.976 249 Y HN 0.328 nan 8.280 nan 0.000 0.505 250 A N -0.737 122.169 122.820 0.144 0.000 1.877 250 A HA -0.220 4.100 4.320 0.000 0.000 0.216 250 A C 2.622 180.262 177.584 0.093 0.000 1.186 250 A CA 2.152 54.242 52.037 0.087 0.000 0.620 250 A CB -1.245 17.794 19.000 0.066 0.000 0.822 250 A HN 0.397 nan 8.150 nan 0.000 0.443 251 S N -0.752 115.008 115.700 0.100 0.000 2.368 251 S HA -0.157 4.313 4.470 0.000 0.000 0.225 251 S C 1.957 176.655 174.600 0.164 0.000 1.030 251 S CA 1.592 59.877 58.200 0.142 0.000 0.999 251 S CB -0.506 62.772 63.200 0.130 0.000 0.844 251 S HN 0.584 nan 8.310 nan 0.000 0.459 252 L N 1.512 122.803 121.223 0.112 0.000 2.017 252 L HA 0.060 4.400 4.340 0.000 0.000 0.208 252 L C 2.074 178.976 176.870 0.054 0.000 1.073 252 L CA 1.775 56.661 54.840 0.076 0.000 0.745 252 L CB -0.798 41.278 42.059 0.027 0.000 0.894 252 L HN 0.382 nan 8.230 nan 0.000 0.432 253 L N -0.270 120.977 121.223 0.040 0.000 2.046 253 L HA -0.155 4.185 4.340 0.000 0.000 0.208 253 L C 2.747 179.672 176.870 0.091 0.000 1.077 253 L CA 1.232 56.094 54.840 0.037 0.000 0.747 253 L CB -0.984 41.083 42.059 0.012 0.000 0.896 253 L HN 0.406 nan 8.230 nan 0.000 0.432 254 A N 0.338 123.245 122.820 0.146 0.000 1.908 254 A HA -0.181 4.139 4.320 0.000 0.000 0.218 254 A C 2.402 180.190 177.584 0.340 0.000 1.181 254 A CA 1.902 54.090 52.037 0.251 0.000 0.627 254 A CB -1.380 17.805 19.000 0.308 0.000 0.818 254 A HN 0.459 nan 8.150 nan 0.000 0.445 255 G N -0.623 108.330 108.800 0.256 0.000 2.480 255 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 255 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 255 G C 1.630 176.411 174.900 -0.198 0.000 1.200 255 G CA 1.369 46.479 45.100 0.016 0.000 0.782 255 G HN 0.459 nan 8.290 nan 0.000 0.554 256 M N 0.825 120.372 119.600 -0.087 0.000 2.144 256 M HA -0.061 4.419 4.480 0.000 0.000 0.260 256 M C 2.912 179.173 176.300 -0.065 0.000 1.067 256 M CA 1.473 56.702 55.300 -0.119 0.000 1.095 256 M CB -0.180 32.423 32.600 0.005 0.000 1.365 256 M HN 0.356 nan 8.290 nan 0.000 0.406 257 A N 0.441 123.286 122.820 0.041 0.000 1.832 257 A HA -0.166 4.154 4.320 0.000 0.000 0.214 257 A C 1.920 179.548 177.584 0.073 0.000 1.200 257 A CA 1.705 53.804 52.037 0.103 0.000 0.610 257 A CB -1.142 17.947 19.000 0.148 0.000 0.842 257 A HN 0.638 nan 8.150 nan 0.000 0.444 258 F N 0.740 120.691 119.950 0.002 0.000 2.325 258 F HA -0.037 4.490 4.527 0.000 0.000 0.299 258 F C 1.671 177.461 175.800 -0.015 0.000 1.090 258 F CA 1.251 59.236 58.000 -0.025 0.000 1.392 258 F CB -0.623 38.321 39.000 -0.094 0.000 1.053 258 F HN 0.313 nan 8.300 nan 0.000 0.521 259 N N 0.868 119.082 118.700 -0.810 0.000 2.348 259 N HA -0.233 4.507 4.740 0.000 0.000 0.185 259 N C 0.646 176.025 175.510 -0.218 0.000 1.019 259 N CA 1.705 54.406 53.050 -0.580 0.000 0.880 259 N CB -0.234 37.914 38.487 -0.565 0.000 0.965 259 N HN 0.611 nan 8.380 nan 0.000 0.437 260 N N -1.100 117.519 118.700 -0.136 0.000 2.360 260 N HA 0.174 4.914 4.740 0.000 0.000 0.211 260 N C 1.057 176.615 175.510 0.080 0.000 1.147 260 N CA 0.178 53.215 53.050 -0.022 0.000 0.866 260 N CB 0.359 38.824 38.487 -0.037 0.000 1.206 260 N HN 0.081 nan 8.380 nan 0.000 0.478 261 A N 0.440 123.312 122.820 0.087 0.000 2.220 261 A HA 0.232 4.552 4.320 0.000 0.000 0.211 261 A C 0.045 177.708 177.584 0.132 0.000 1.176 261 A CA -0.029 52.068 52.037 0.099 0.000 0.834 261 A CB 0.010 19.055 19.000 0.074 0.000 0.868 261 A HN 0.194 nan 8.150 nan 0.000 0.488 262 N N -1.915 116.893 118.700 0.180 0.000 6.535 262 N HA -0.148 4.592 4.740 0.000 0.000 0.409 262 N C -0.366 175.242 175.510 0.163 0.000 0.975 262 N CA 1.211 54.388 53.050 0.212 0.000 1.813 262 N CB -0.758 37.839 38.487 0.184 0.000 0.751 262 N HN 0.265 nan 8.380 nan 0.000 0.467 263 L N -0.683 120.598 121.223 0.096 0.000 2.836 263 L HA 0.841 5.181 4.340 0.000 0.000 0.216 263 L C 1.654 178.566 176.870 0.071 0.000 1.861 263 L CA 0.105 54.952 54.840 0.011 0.000 2.145 263 L CB 0.390 42.316 42.059 -0.221 0.000 2.671 263 L HN 0.859 nan 8.230 nan 0.000 0.594 264 G N -2.650 106.218 108.800 0.114 0.000 2.793 264 G HA2 0.171 4.131 3.960 0.000 0.000 0.248 264 G HA3 0.171 4.131 3.960 0.000 0.000 0.248 264 G C -0.505 174.566 174.900 0.286 0.000 1.198 264 G CA -0.268 44.926 45.100 0.156 0.000 0.865 264 G HN 0.200 nan 8.290 nan 0.000 0.534 265 Y N 0.400 120.740 120.300 0.067 0.000 2.333 265 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 265 Y C 3.116 178.994 175.900 -0.038 0.000 1.144 265 Y CA 1.030 59.137 58.100 0.012 0.000 1.228 265 Y CB -0.849 37.606 38.460 -0.009 0.000 0.985 265 Y HN 0.079 nan 8.280 nan 0.000 0.542 266 V N -0.615 119.389 119.914 0.150 0.000 2.255 266 V HA -0.331 3.789 4.120 0.000 0.000 0.247 266 V C 2.078 178.120 176.094 -0.088 0.000 1.051 266 V CA 2.405 64.707 62.300 0.004 0.000 1.018 266 V CB -0.839 30.988 31.823 0.007 0.000 0.641 266 V HN 0.314 nan 8.190 nan 0.000 0.445 267 H N 0.112 119.138 119.070 -0.073 0.000 2.389 267 H HA 0.042 4.598 4.556 0.000 0.000 0.299 267 H C 2.263 177.458 175.328 -0.221 0.000 1.081 267 H CA 1.510 57.434 56.048 -0.207 0.000 1.345 267 H CB -0.507 29.175 29.762 -0.133 0.000 1.393 267 H HN 0.424 nan 8.280 nan 0.000 0.520 268 A N 0.528 123.405 122.820 0.096 0.000 1.892 268 A HA -0.258 4.062 4.320 0.000 0.000 0.218 268 A C 2.256 179.850 177.584 0.018 0.000 1.188 268 A CA 2.190 54.283 52.037 0.093 0.000 0.631 268 A CB -0.593 18.445 19.000 0.063 0.000 0.822 268 A HN 0.363 nan 8.150 nan 0.000 0.447 269 M N -1.039 118.517 119.600 -0.073 0.000 2.236 269 M HA 0.037 4.517 4.480 0.000 0.000 0.266 269 M C 2.405 178.750 176.300 0.075 0.000 1.070 269 M CA 1.049 56.307 55.300 -0.070 0.000 1.137 269 M CB -0.174 32.172 32.600 -0.424 0.000 1.378 269 M HN 0.434 nan 8.290 nan 0.000 0.426 270 A N -0.517 122.267 122.820 -0.059 0.000 2.015 270 A HA -0.153 4.167 4.320 0.000 0.000 0.219 270 A C 1.570 179.194 177.584 0.066 0.000 1.163 270 A CA 1.387 53.391 52.037 -0.055 0.000 0.646 270 A CB -1.118 17.710 19.000 -0.287 0.000 0.806 270 A HN 0.557 nan 8.150 nan 0.000 0.448 271 H N -0.914 118.246 119.070 0.150 0.000 2.495 271 H HA -0.052 4.504 4.556 0.000 0.000 0.287 271 H C 2.032 177.428 175.328 0.113 0.000 1.033 271 H CA 0.971 57.103 56.048 0.139 0.000 1.307 271 H CB 0.285 30.114 29.762 0.112 0.000 1.401 271 H HN 0.434 nan 8.280 nan 0.000 0.555 272 Q N 0.472 120.409 119.800 0.229 0.000 2.137 272 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 272 Q C 2.353 178.444 176.000 0.150 0.000 0.960 272 Q CA 0.614 56.514 55.803 0.162 0.000 0.847 272 Q CB -0.134 28.707 28.738 0.172 0.000 0.915 272 Q HN 0.508 nan 8.270 nan 0.000 0.448 273 L N 0.103 121.463 121.223 0.228 0.000 2.201 273 L HA -0.061 4.279 4.340 0.000 0.000 0.212 273 L C 2.225 179.237 176.870 0.237 0.000 1.105 273 L CA 1.127 56.133 54.840 0.276 0.000 0.775 273 L CB -0.666 41.572 42.059 0.298 0.000 0.913 273 L HN 0.266 nan 8.230 nan 0.000 0.440 274 G N -0.412 108.510 108.800 0.203 0.000 2.394 274 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 274 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 274 G C 1.592 176.563 174.900 0.119 0.000 1.165 274 G CA 0.610 45.819 45.100 0.182 0.000 0.784 274 G HN 0.453 nan 8.290 nan 0.000 0.535 275 G N 0.243 109.102 108.800 0.098 0.000 2.443 275 G HA2 -0.010 3.950 3.960 0.000 0.000 0.219 275 G HA3 -0.010 3.950 3.960 0.000 0.000 0.219 275 G C 1.586 176.476 174.900 -0.016 0.000 1.131 275 G CA 0.338 45.469 45.100 0.052 0.000 0.775 275 G HN 0.410 nan 8.290 nan 0.000 0.547 276 L N -1.721 119.429 121.223 -0.122 0.000 2.609 276 L HA 0.311 4.651 4.340 0.000 0.000 0.230 276 L C 1.005 177.532 176.870 -0.571 0.000 1.087 276 L CA 0.300 54.900 54.840 -0.400 0.000 0.874 276 L CB 0.543 42.224 42.059 -0.630 0.000 1.114 276 L HN 0.230 nan 8.230 nan 0.000 0.488 277 Y N -1.580 118.760 120.300 0.067 0.000 2.666 277 Y HA 0.077 4.627 4.550 0.000 0.000 0.260 277 Y C 0.328 176.260 175.900 0.053 0.000 1.089 277 Y CA -1.487 56.645 58.100 0.053 0.000 1.246 277 Y CB 0.051 38.542 38.460 0.053 0.000 1.353 277 Y HN 0.166 nan 8.280 nan 0.000 0.558 278 D N -0.238 120.256 120.400 0.156 0.000 2.733 278 D HA -0.307 4.333 4.640 0.000 0.000 0.228 278 D C 0.322 176.707 176.300 0.142 0.000 1.182 278 D CA 0.601 54.679 54.000 0.129 0.000 0.620 278 D CB -1.343 39.510 40.800 0.089 0.000 1.027 278 D HN 0.445 nan 8.370 nan 0.000 0.415 279 M N 0.254 119.963 119.600 0.181 0.000 2.252 279 M HA 0.103 4.583 4.480 0.000 0.000 0.348 279 M C -1.942 174.431 176.300 0.122 0.000 1.334 279 M CA -0.784 54.603 55.300 0.145 0.000 1.071 279 M CB 0.446 33.146 32.600 0.166 0.000 1.763 279 M HN -0.252 nan 8.290 nan 0.000 0.452 280 P HA -0.093 nan 4.420 nan 0.000 0.256 280 P C -0.139 177.218 177.300 0.094 0.000 1.173 280 P CA 0.544 63.696 63.100 0.087 0.000 0.768 280 P CB 0.212 31.942 31.700 0.049 0.000 0.758 281 H N 4.068 123.164 119.070 0.043 0.000 2.400 281 H HA -0.213 4.343 4.556 0.000 0.000 0.295 281 H C 2.051 177.361 175.328 -0.030 0.000 1.118 281 H CA 2.612 58.675 56.048 0.026 0.000 1.256 281 H CB -0.537 29.267 29.762 0.069 0.000 1.365 281 H HN 0.519 nan 8.280 nan 0.000 0.502 282 G N -0.234 108.506 108.800 -0.099 0.000 2.421 282 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 282 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 282 G C 1.896 176.696 174.900 -0.167 0.000 1.171 282 G CA 1.765 46.763 45.100 -0.169 0.000 0.775 282 G HN 0.557 nan 8.290 nan 0.000 0.543 283 V N -0.970 118.890 119.914 -0.090 0.000 2.548 283 V HA 0.226 4.346 4.120 0.000 0.000 0.249 283 V C 2.885 178.936 176.094 -0.072 0.000 1.055 283 V CA 1.741 64.001 62.300 -0.066 0.000 1.065 283 V CB -0.769 31.038 31.823 -0.027 0.000 0.681 283 V HN 0.395 nan 8.190 nan 0.000 0.462 284 A N 1.103 123.877 122.820 -0.076 0.000 1.940 284 A HA -0.248 4.072 4.320 0.000 0.000 0.219 284 A C 2.029 179.530 177.584 -0.140 0.000 1.176 284 A CA 2.448 54.452 52.037 -0.056 0.000 0.631 284 A CB -1.132 17.860 19.000 -0.014 0.000 0.814 284 A HN 0.732 nan 8.150 nan 0.000 0.446 285 N N -0.318 118.213 118.700 -0.282 0.000 2.171 285 N HA 0.025 4.765 4.740 0.000 0.000 0.184 285 N C 1.926 177.325 175.510 -0.185 0.000 1.021 285 N CA 0.946 53.803 53.050 -0.322 0.000 0.854 285 N CB -0.216 37.968 38.487 -0.506 0.000 0.994 285 N HN 0.476 nan 8.380 nan 0.000 0.426 286 A N 0.420 123.149 122.820 -0.152 0.000 1.930 286 A HA -0.051 4.269 4.320 0.000 0.000 0.217 286 A C 2.207 179.752 177.584 -0.065 0.000 1.175 286 A CA 0.932 52.908 52.037 -0.102 0.000 0.627 286 A CB -0.626 18.320 19.000 -0.091 0.000 0.815 286 A HN 0.211 nan 8.150 nan 0.000 0.443 287 V N -1.036 118.852 119.914 -0.044 0.000 2.871 287 V HA -0.042 4.078 4.120 0.000 0.000 0.256 287 V C 2.016 178.154 176.094 0.073 0.000 1.082 287 V CA 1.447 63.750 62.300 0.004 0.000 1.105 287 V CB -0.147 31.682 31.823 0.011 0.000 0.713 287 V HN 0.419 nan 8.190 nan 0.000 0.473 288 L N -1.137 120.101 121.223 0.024 0.000 2.253 288 L HA 0.176 4.516 4.340 0.000 0.000 0.205 288 L C 2.054 178.941 176.870 0.030 0.000 1.078 288 L CA 1.306 56.170 54.840 0.039 0.000 0.805 288 L CB -0.704 41.319 42.059 -0.059 0.000 0.963 288 L HN 0.207 nan 8.230 nan 0.000 0.459 289 L N 0.431 121.638 121.223 -0.026 0.000 2.040 289 L HA -0.304 4.036 4.340 0.000 0.000 0.228 289 L C -0.331 176.526 176.870 -0.021 0.000 1.092 289 L CA 2.355 57.182 54.840 -0.021 0.000 0.805 289 L CB -1.338 40.696 42.059 -0.041 0.000 0.905 289 L HN 0.224 nan 8.230 nan 0.000 0.443 290 P HA -0.140 nan 4.420 nan 0.000 0.216 290 P C 0.971 178.133 177.300 -0.230 0.000 1.150 290 P CA 1.665 64.643 63.100 -0.204 0.000 0.837 290 P CB -0.112 31.362 31.700 -0.377 0.000 0.786 291 H N -1.618 117.441 119.070 -0.017 0.000 2.363 291 H HA -0.028 4.528 4.556 0.000 0.000 0.301 291 H C 1.842 177.173 175.328 0.006 0.000 1.074 291 H CA 0.826 56.863 56.048 -0.019 0.000 1.354 291 H CB -0.923 28.810 29.762 -0.049 0.000 1.397 291 H HN -0.128 nan 8.280 nan 0.000 0.516 292 V N 0.919 120.898 119.914 0.108 0.000 2.358 292 V HA -0.249 3.871 4.120 0.000 0.000 0.246 292 V C 2.593 178.797 176.094 0.184 0.000 1.047 292 V CA 1.586 63.964 62.300 0.131 0.000 1.035 292 V CB -0.957 30.923 31.823 0.095 0.000 0.658 292 V HN 0.578 nan 8.190 nan 0.000 0.452 293 A N 0.549 123.452 122.820 0.139 0.000 1.883 293 A HA -0.286 4.034 4.320 0.000 0.000 0.217 293 A C 2.393 179.909 177.584 -0.113 0.000 1.186 293 A CA 2.253 54.396 52.037 0.175 0.000 0.624 293 A CB -0.605 18.558 19.000 0.273 0.000 0.822 293 A HN 0.533 nan 8.150 nan 0.000 0.444 294 R N -1.855 118.590 120.500 -0.092 0.000 2.091 294 R HA -0.228 4.112 4.340 0.000 0.000 0.238 294 R C 2.077 178.319 176.300 -0.097 0.000 1.136 294 R CA 2.151 58.162 56.100 -0.147 0.000 0.959 294 R CB -0.651 29.612 30.300 -0.061 0.000 0.856 294 R HN 0.596 nan 8.270 nan 0.000 0.437 295 Y N 1.134 121.377 120.300 -0.094 0.000 2.224 295 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 295 Y C 1.374 177.222 175.900 -0.088 0.000 1.146 295 Y CA 1.878 59.941 58.100 -0.061 0.000 1.182 295 Y CB -0.128 38.331 38.460 -0.001 0.000 0.983 295 Y HN 0.183 nan 8.280 nan 0.000 0.524 296 N N 0.399 119.041 118.700 -0.097 0.000 2.463 296 N HA -0.069 4.671 4.740 0.000 0.000 0.181 296 N C 1.858 177.251 175.510 -0.195 0.000 1.078 296 N CA 0.651 53.623 53.050 -0.130 0.000 0.902 296 N CB -0.309 38.265 38.487 0.145 0.000 0.970 296 N HN 0.488 nan 8.380 nan 0.000 0.451 297 L N 1.285 122.204 121.223 -0.507 0.000 2.013 297 L HA -0.164 4.176 4.340 0.000 0.000 0.212 297 L C 1.902 178.617 176.870 -0.258 0.000 1.073 297 L CA 1.324 55.737 54.840 -0.711 0.000 0.753 297 L CB -0.292 41.346 42.059 -0.703 0.000 0.890 297 L HN 0.151 nan 8.230 nan 0.000 0.432 298 I N -2.659 117.777 120.570 -0.224 0.000 2.700 298 I HA -0.152 4.018 4.170 0.000 0.000 0.261 298 I C 2.377 178.431 176.117 -0.105 0.000 1.219 298 I CA 1.250 62.461 61.300 -0.149 0.000 1.463 298 I CB -0.788 37.117 38.000 -0.158 0.000 1.092 298 I HN 0.167 nan 8.210 nan 0.000 0.452 299 A N 1.027 123.787 122.820 -0.100 0.000 1.929 299 A HA -0.054 4.266 4.320 0.000 0.000 0.216 299 A C 1.347 178.920 177.584 -0.019 0.000 1.176 299 A CA 1.384 53.380 52.037 -0.070 0.000 0.628 299 A CB -0.302 18.647 19.000 -0.085 0.000 0.816 299 A HN 0.547 nan 8.150 nan 0.000 0.444 300 N N -1.634 117.099 118.700 0.056 0.000 2.732 300 N HA 0.235 4.975 4.740 0.000 0.000 0.235 300 N C -2.694 172.916 175.510 0.167 0.000 1.466 300 N CA -1.237 51.852 53.050 0.064 0.000 0.751 300 N CB 0.920 39.406 38.487 -0.001 0.000 1.317 300 N HN -0.134 nan 8.380 nan 0.000 0.525 301 P HA -0.113 nan 4.420 nan 0.000 0.217 301 P C 0.714 178.094 177.300 0.133 0.000 1.148 301 P CA 1.334 64.500 63.100 0.111 0.000 0.828 301 P CB 0.612 32.328 31.700 0.027 0.000 0.783 302 E N -0.225 120.021 120.200 0.076 0.000 2.077 302 E HA -0.153 4.197 4.350 0.000 0.000 0.193 302 E C 1.817 178.460 176.600 0.071 0.000 0.989 302 E CA 1.236 57.669 56.400 0.056 0.000 0.800 302 E CB -0.679 29.033 29.700 0.019 0.000 0.746 302 E HN 0.279 nan 8.360 nan 0.000 0.452 303 K N -0.668 119.755 120.400 0.038 0.000 2.296 303 K HA 0.011 4.331 4.320 0.000 0.000 0.200 303 K C 1.591 178.206 176.600 0.025 0.000 1.048 303 K CA 0.479 56.765 56.287 -0.001 0.000 0.966 303 K CB -0.051 32.265 32.500 -0.308 0.000 0.754 303 K HN 0.107 nan 8.250 nan 0.000 0.466 304 F N 0.865 120.850 119.950 0.059 0.000 2.206 304 F HA -0.088 4.439 4.527 0.000 0.000 0.298 304 F C 2.419 178.245 175.800 0.044 0.000 1.090 304 F CA 0.904 58.937 58.000 0.054 0.000 1.323 304 F CB -0.325 38.685 39.000 0.015 0.000 1.028 304 F HN -0.006 nan 8.300 nan 0.000 0.492 305 A N 0.217 123.157 122.820 0.200 0.000 1.917 305 A HA -0.234 4.086 4.320 0.000 0.000 0.219 305 A C 1.960 179.592 177.584 0.079 0.000 1.182 305 A CA 2.235 54.339 52.037 0.112 0.000 0.633 305 A CB -0.865 18.183 19.000 0.080 0.000 0.819 305 A HN 0.289 nan 8.150 nan 0.000 0.448 306 D N 0.054 120.507 120.400 0.087 0.000 2.104 306 D HA -0.148 4.492 4.640 0.000 0.000 0.194 306 D C 1.844 178.141 176.300 -0.005 0.000 0.994 306 D CA 1.377 55.411 54.000 0.057 0.000 0.830 306 D CB -0.471 40.413 40.800 0.139 0.000 0.959 306 D HN 0.538 nan 8.370 nan 0.000 0.452 307 I N 1.340 121.910 120.570 -0.000 0.000 2.208 307 I HA -0.305 3.865 4.170 0.000 0.000 0.245 307 I C 2.515 178.622 176.117 -0.017 0.000 1.097 307 I CA 1.175 62.441 61.300 -0.057 0.000 1.363 307 I CB -0.247 37.715 38.000 -0.063 0.000 1.051 307 I HN -0.066 nan 8.210 nan 0.000 0.413 308 A N 0.195 123.035 122.820 0.033 0.000 1.873 308 A HA -0.309 4.011 4.320 0.000 0.000 0.218 308 A C 2.307 179.891 177.584 -0.001 0.000 1.193 308 A CA 2.243 54.296 52.037 0.027 0.000 0.629 308 A CB -0.743 18.284 19.000 0.044 0.000 0.826 308 A HN 0.495 nan 8.150 nan 0.000 0.447 309 E N -0.858 119.339 120.200 -0.005 0.000 2.051 309 E HA -0.169 4.181 4.350 0.000 0.000 0.192 309 E C 1.895 178.472 176.600 -0.039 0.000 0.991 309 E CA 0.980 57.369 56.400 -0.018 0.000 0.799 309 E CB -0.141 29.550 29.700 -0.014 0.000 0.748 309 E HN 0.349 nan 8.360 nan 0.000 0.449 310 L N 0.408 121.594 121.223 -0.062 0.000 2.051 310 L HA -0.207 4.133 4.340 0.000 0.000 0.214 310 L C 2.224 179.051 176.870 -0.071 0.000 1.076 310 L CA 1.748 56.534 54.840 -0.090 0.000 0.758 310 L CB -0.738 41.231 42.059 -0.149 0.000 0.890 310 L HN 0.374 nan 8.230 nan 0.000 0.433 311 M N -1.831 117.737 119.600 -0.053 0.000 2.618 311 M HA 0.131 4.611 4.480 0.000 0.000 0.240 311 M C 1.284 177.566 176.300 -0.030 0.000 1.123 311 M CA 0.771 56.047 55.300 -0.040 0.000 1.060 311 M CB 0.012 32.595 32.600 -0.028 0.000 1.535 311 M HN 0.446 nan 8.290 nan 0.000 0.507 312 G N 0.120 108.903 108.800 -0.029 0.000 2.179 312 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 312 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 312 G C -0.190 174.702 174.900 -0.015 0.000 0.990 312 G CA -0.469 44.617 45.100 -0.023 0.000 0.646 312 G HN 0.404 nan 8.290 nan 0.000 0.517 313 E N 0.789 120.982 120.200 -0.011 0.000 2.373 313 E HA 0.172 4.522 4.350 0.000 0.000 0.267 313 E C 0.214 176.811 176.600 -0.004 0.000 1.032 313 E CA -0.511 55.886 56.400 -0.005 0.000 0.889 313 E CB 0.667 30.368 29.700 0.001 0.000 0.984 313 E HN 0.286 nan 8.360 nan 0.000 0.425 314 N N 2.967 121.665 118.700 -0.003 0.000 2.430 314 N HA 0.023 4.763 4.740 0.000 0.000 0.265 314 N C 0.042 175.552 175.510 0.001 0.000 1.100 314 N CA -0.100 52.949 53.050 -0.002 0.000 0.961 314 N CB 0.426 38.911 38.487 -0.003 0.000 1.075 314 N HN 0.297 nan 8.380 nan 0.000 0.478 315 I N 2.495 123.065 120.570 0.001 0.000 4.227 315 I HA -0.017 4.153 4.170 0.000 0.000 0.334 315 I C 1.805 177.924 176.117 0.003 0.000 1.341 315 I CA 0.253 61.556 61.300 0.005 0.000 1.123 315 I CB -1.131 36.874 38.000 0.008 0.000 1.097 315 I HN 0.451 nan 8.210 nan 0.000 0.399 316 T N 1.679 116.234 114.554 0.001 0.000 2.522 316 T HA -0.270 4.080 4.350 0.000 0.000 0.253 316 T C 1.607 176.308 174.700 0.001 0.000 1.218 316 T CA 2.345 64.445 62.100 0.000 0.000 1.155 316 T CB -0.695 68.173 68.868 -0.001 0.000 0.855 316 T HN 0.502 nan 8.240 nan 0.000 0.435 317 G N 0.489 109.290 108.800 0.001 0.000 3.233 317 G HA2 0.469 4.429 3.960 0.000 0.000 0.227 317 G HA3 0.469 4.429 3.960 0.000 0.000 0.227 317 G C 0.151 175.051 174.900 0.001 0.000 1.175 317 G CA -0.261 44.839 45.100 0.001 0.000 0.781 317 G HN 0.395 nan 8.290 nan 0.000 0.542 318 L N 1.610 122.834 121.223 0.003 0.000 2.343 318 L HA 0.400 4.740 4.340 0.000 0.000 0.275 318 L C 0.956 177.828 176.870 0.004 0.000 1.056 318 L CA -0.889 53.953 54.840 0.003 0.000 0.804 318 L CB 1.725 43.787 42.059 0.005 0.000 1.203 318 L HN 0.136 nan 8.230 nan 0.000 0.440 319 S N 0.204 115.905 115.700 0.003 0.000 2.566 319 S HA -0.007 4.463 4.470 0.000 0.000 0.280 319 S C 1.121 175.725 174.600 0.007 0.000 1.343 319 S CA -0.200 58.002 58.200 0.003 0.000 1.036 319 S CB 0.898 64.098 63.200 -0.001 0.000 0.866 319 S HN 0.697 nan 8.310 nan 0.000 0.526 320 T N 2.847 117.406 114.554 0.009 0.000 2.699 320 T HA -0.145 4.205 4.350 0.000 0.000 0.268 320 T C 1.691 176.402 174.700 0.017 0.000 1.036 320 T CA 1.988 64.098 62.100 0.017 0.000 1.147 320 T CB -0.646 68.232 68.868 0.017 0.000 0.862 320 T HN 0.565 nan 8.240 nan 0.000 0.446 321 L N 0.738 121.963 121.223 0.004 0.000 2.017 321 L HA -0.116 4.224 4.340 0.000 0.000 0.208 321 L C 2.601 179.466 176.870 -0.008 0.000 1.073 321 L CA 1.292 56.127 54.840 -0.008 0.000 0.745 321 L CB -0.610 41.438 42.059 -0.018 0.000 0.894 321 L HN 0.121 nan 8.230 nan 0.000 0.432 322 D N 0.113 120.511 120.400 -0.004 0.000 2.144 322 D HA -0.158 4.482 4.640 0.000 0.000 0.199 322 D C 2.201 178.505 176.300 0.005 0.000 0.984 322 D CA 1.499 55.497 54.000 -0.003 0.000 0.834 322 D CB -0.007 40.792 40.800 -0.002 0.000 0.955 322 D HN 0.329 nan 8.370 nan 0.000 0.465 323 A N 0.844 123.673 122.820 0.015 0.000 1.898 323 A HA 0.010 4.330 4.320 0.000 0.000 0.216 323 A C 2.310 179.922 177.584 0.047 0.000 1.181 323 A CA 1.957 54.011 52.037 0.027 0.000 0.620 323 A CB -0.659 18.359 19.000 0.030 0.000 0.819 323 A HN 0.220 nan 8.150 nan 0.000 0.442 324 A N -0.515 122.337 122.820 0.054 0.000 1.940 324 A HA -0.183 4.137 4.320 0.000 0.000 0.219 324 A C 1.973 179.572 177.584 0.026 0.000 1.176 324 A CA 1.748 53.834 52.037 0.082 0.000 0.631 324 A CB -0.458 18.570 19.000 0.048 0.000 0.814 324 A HN 0.453 nan 8.150 nan 0.000 0.446 325 E N 0.151 120.344 120.200 -0.012 0.000 2.118 325 E HA -0.182 4.168 4.350 0.000 0.000 0.195 325 E C 1.926 178.523 176.600 -0.005 0.000 0.992 325 E CA 1.228 57.611 56.400 -0.028 0.000 0.804 325 E CB -0.224 29.460 29.700 -0.026 0.000 0.741 325 E HN 0.646 nan 8.360 nan 0.000 0.458 326 K N 0.031 120.439 120.400 0.013 0.000 2.147 326 K HA -0.067 4.253 4.320 0.000 0.000 0.205 326 K C 2.087 178.705 176.600 0.031 0.000 1.049 326 K CA 0.846 57.143 56.287 0.016 0.000 0.936 326 K CB -0.050 32.459 32.500 0.016 0.000 0.722 326 K HN 0.027 nan 8.250 nan 0.000 0.446 327 A N 1.750 124.611 122.820 0.068 0.000 1.877 327 A HA -0.173 4.147 4.320 0.000 0.000 0.216 327 A C 2.006 179.641 177.584 0.085 0.000 1.186 327 A CA 1.249 53.350 52.037 0.107 0.000 0.620 327 A CB -0.404 18.739 19.000 0.238 0.000 0.822 327 A HN 0.079 nan 8.150 nan 0.000 0.443 328 I N 0.171 120.773 120.570 0.054 0.000 2.127 328 I HA -0.260 3.910 4.170 0.000 0.000 0.241 328 I C 2.989 179.092 176.117 -0.024 0.000 1.075 328 I CA 1.520 62.818 61.300 -0.002 0.000 1.334 328 I CB -1.818 36.146 38.000 -0.060 0.000 1.040 328 I HN 0.358 nan 8.210 nan 0.000 0.405 329 A N 0.948 123.756 122.820 -0.020 0.000 1.917 329 A HA -0.184 4.136 4.320 0.000 0.000 0.219 329 A C 2.564 180.136 177.584 -0.019 0.000 1.182 329 A CA 2.447 54.470 52.037 -0.023 0.000 0.633 329 A CB -0.873 18.119 19.000 -0.014 0.000 0.819 329 A HN 0.460 nan 8.150 nan 0.000 0.448 330 A N -0.334 122.483 122.820 -0.006 0.000 1.898 330 A HA -0.031 4.289 4.320 0.000 0.000 0.216 330 A C 2.138 179.713 177.584 -0.015 0.000 1.181 330 A CA 1.454 53.487 52.037 -0.007 0.000 0.620 330 A CB -0.551 18.450 19.000 0.001 0.000 0.819 330 A HN 0.494 nan 8.150 nan 0.000 0.442 331 I N -0.545 120.018 120.570 -0.011 0.000 2.179 331 I HA -0.218 3.952 4.170 0.000 0.000 0.242 331 I C 2.878 178.967 176.117 -0.046 0.000 1.088 331 I CA 1.857 63.144 61.300 -0.022 0.000 1.357 331 I CB -0.384 37.612 38.000 -0.006 0.000 1.051 331 I HN 0.484 nan 8.210 nan 0.000 0.409 332 T N 0.173 114.690 114.554 -0.062 0.000 2.867 332 T HA -0.210 4.140 4.350 0.000 0.000 0.268 332 T C 2.149 176.815 174.700 -0.056 0.000 1.057 332 T CA 1.186 63.237 62.100 -0.080 0.000 1.136 332 T CB -0.217 68.585 68.868 -0.111 0.000 0.874 332 T HN 0.215 nan 8.240 nan 0.000 0.466 333 R N -0.209 120.268 120.500 -0.039 0.000 2.073 333 R HA -0.037 4.303 4.340 0.000 0.000 0.234 333 R C 2.483 178.766 176.300 -0.028 0.000 1.134 333 R CA 1.652 57.734 56.100 -0.029 0.000 0.952 333 R CB -0.668 29.620 30.300 -0.020 0.000 0.850 333 R HN 0.476 nan 8.270 nan 0.000 0.433 334 L N 0.585 121.790 121.223 -0.029 0.000 2.046 334 L HA -0.140 4.200 4.340 0.000 0.000 0.208 334 L C 2.348 179.199 176.870 -0.033 0.000 1.077 334 L CA 2.151 56.974 54.840 -0.027 0.000 0.747 334 L CB -0.884 41.159 42.059 -0.027 0.000 0.896 334 L HN 0.071 nan 8.230 nan 0.000 0.432 335 S N -0.906 114.768 115.700 -0.042 0.000 2.359 335 S HA -0.264 4.206 4.470 0.000 0.000 0.224 335 S C 2.048 176.622 174.600 -0.043 0.000 1.035 335 S CA 2.028 60.199 58.200 -0.049 0.000 1.018 335 S CB -0.278 62.884 63.200 -0.064 0.000 0.876 335 S HN 0.535 nan 8.310 nan 0.000 0.448 336 M N 0.695 120.270 119.600 -0.042 0.000 2.086 336 M HA -0.110 4.370 4.480 0.000 0.000 0.261 336 M C 1.788 178.074 176.300 -0.023 0.000 1.067 336 M CA 1.674 56.954 55.300 -0.033 0.000 1.116 336 M CB -0.629 31.954 32.600 -0.029 0.000 1.348 336 M HN 0.238 nan 8.290 nan 0.000 0.407 337 D N 0.762 121.150 120.400 -0.021 0.000 2.182 337 D HA -0.114 4.526 4.640 0.000 0.000 0.201 337 D C 1.518 177.809 176.300 -0.015 0.000 0.986 337 D CA 1.160 55.151 54.000 -0.016 0.000 0.847 337 D CB -0.275 40.517 40.800 -0.014 0.000 0.942 337 D HN 0.566 nan 8.370 nan 0.000 0.467 338 I N -4.218 116.340 120.570 -0.019 0.000 3.891 338 I HA 0.384 4.554 4.170 0.000 0.000 0.331 338 I C 1.065 177.171 176.117 -0.019 0.000 1.406 338 I CA 0.137 61.426 61.300 -0.018 0.000 1.139 338 I CB 0.029 38.017 38.000 -0.020 0.000 1.056 338 I HN -0.037 nan 8.210 nan 0.000 0.399 339 G N 2.108 110.897 108.800 -0.019 0.000 2.160 339 G HA2 -0.215 3.745 3.960 0.000 0.000 0.251 339 G HA3 -0.215 3.745 3.960 0.000 0.000 0.251 339 G C 0.168 175.055 174.900 -0.021 0.000 1.008 339 G CA -0.070 45.020 45.100 -0.017 0.000 0.724 339 G HN 0.413 nan 8.290 nan 0.000 0.514 340 I N 2.016 122.568 120.570 -0.029 0.000 2.618 340 I HA 0.142 4.312 4.170 0.000 0.000 0.284 340 I C -1.250 174.846 176.117 -0.036 0.000 1.146 340 I CA -1.979 59.300 61.300 -0.035 0.000 1.425 340 I CB 0.108 38.081 38.000 -0.045 0.000 1.383 340 I HN 0.007 nan 8.210 nan 0.000 0.562 341 P HA 0.046 nan 4.420 nan 0.000 0.267 341 P C -0.042 177.224 177.300 -0.058 0.000 1.205 341 P CA -0.201 62.882 63.100 -0.029 0.000 0.765 341 P CB 0.784 32.471 31.700 -0.021 0.000 0.828 342 Q N 1.141 120.884 119.800 -0.095 0.000 2.398 342 Q HA 0.007 4.347 4.340 0.000 0.000 0.204 342 Q C -0.002 175.725 176.000 -0.455 0.000 0.932 342 Q CA 1.057 56.700 55.803 -0.267 0.000 0.916 342 Q CB -0.035 28.488 28.738 -0.359 0.000 1.024 342 Q HN 0.690 nan 8.270 nan 0.000 0.504 343 H N -0.710 118.338 119.070 -0.036 0.000 2.658 343 H HA 0.247 4.803 4.556 0.000 0.000 0.337 343 H C 0.728 175.974 175.328 -0.137 0.000 1.009 343 H CA -0.378 55.615 56.048 -0.093 0.000 1.231 343 H CB 1.551 31.221 29.762 -0.153 0.000 1.508 343 H HN -0.139 nan 8.280 nan 0.000 0.517 344 L N 1.530 122.745 121.223 -0.013 0.000 2.189 344 L HA -0.203 4.137 4.340 0.000 0.000 0.214 344 L C 2.657 179.423 176.870 -0.174 0.000 1.097 344 L CA 1.138 55.970 54.840 -0.013 0.000 0.764 344 L CB -0.189 41.971 42.059 0.168 0.000 0.900 344 L HN 0.625 nan 8.230 nan 0.000 0.436 345 R N 0.525 120.715 120.500 -0.517 0.000 2.133 345 R HA -0.243 4.097 4.340 0.000 0.000 0.247 345 R C 1.480 177.597 176.300 -0.305 0.000 1.151 345 R CA 2.334 57.984 56.100 -0.751 0.000 0.971 345 R CB -0.129 29.616 30.300 -0.926 0.000 0.866 345 R HN 0.375 nan 8.270 nan 0.000 0.447 346 D N -0.799 119.491 120.400 -0.184 0.000 2.289 346 D HA -0.029 4.611 4.640 0.000 0.000 0.207 346 D C 0.862 177.105 176.300 -0.095 0.000 0.966 346 D CA 0.377 54.312 54.000 -0.109 0.000 0.868 346 D CB 0.270 41.036 40.800 -0.056 0.000 0.943 346 D HN 0.113 nan 8.370 nan 0.000 0.514 347 L N -0.318 120.842 121.223 -0.105 0.000 2.599 347 L HA 0.276 4.616 4.340 0.000 0.000 0.230 347 L C 1.436 178.190 176.870 -0.193 0.000 1.141 347 L CA 0.725 55.499 54.840 -0.110 0.000 0.877 347 L CB -0.992 41.019 42.059 -0.079 0.000 1.009 347 L HN 0.192 nan 8.230 nan 0.000 0.447 348 G N -0.222 108.457 108.800 -0.201 0.000 2.142 348 G HA2 -0.223 3.737 3.960 0.000 0.000 0.225 348 G HA3 -0.223 3.737 3.960 0.000 0.000 0.225 348 G C 0.228 174.869 174.900 -0.432 0.000 1.015 348 G CA 0.153 45.106 45.100 -0.244 0.000 0.716 348 G HN 0.124 nan 8.290 nan 0.000 0.508 349 V N 0.504 120.216 119.914 -0.337 0.000 2.686 349 V HA 0.415 4.535 4.120 0.000 0.000 0.295 349 V C 0.774 176.913 176.094 0.074 0.000 1.055 349 V CA 0.042 62.189 62.300 -0.255 0.000 1.050 349 V CB 1.499 33.377 31.823 0.092 0.000 0.984 349 V HN 0.324 nan 8.190 nan 0.000 0.482 350 K N 3.216 123.654 120.400 0.064 0.000 2.182 350 K HA 0.379 4.699 4.320 0.000 0.000 0.262 350 K C 0.599 176.871 176.600 -0.547 0.000 0.957 350 K CA -0.537 55.687 56.287 -0.105 0.000 0.842 350 K CB 2.068 34.544 32.500 -0.041 0.000 1.099 350 K HN 0.602 nan 8.250 nan 0.000 0.438 351 E N 0.417 120.120 120.200 -0.828 0.000 2.268 351 E HA -0.116 4.234 4.350 0.000 0.000 0.195 351 E C 0.750 176.643 176.600 -1.179 0.000 0.995 351 E CA 1.317 56.796 56.400 -1.536 0.000 0.836 351 E CB 0.159 29.234 29.700 -1.042 0.000 0.763 351 E HN 0.609 nan 8.360 nan 0.000 0.491 352 T N -1.456 112.743 114.554 -0.592 0.000 3.206 352 T HA 0.093 4.443 4.350 0.000 0.000 0.253 352 T C 0.666 175.236 174.700 -0.217 0.000 1.042 352 T CA -0.196 61.710 62.100 -0.323 0.000 0.931 352 T CB 0.263 69.014 68.868 -0.194 0.000 1.029 352 T HN -0.092 nan 8.240 nan 0.000 0.564 353 D N 0.383 120.614 120.400 -0.281 0.000 2.354 353 D HA 0.162 4.802 4.640 0.000 0.000 0.209 353 D C 1.093 177.419 176.300 0.044 0.000 1.015 353 D CA 0.039 53.991 54.000 -0.079 0.000 0.867 353 D CB -0.023 40.755 40.800 -0.036 0.000 0.933 353 D HN 0.273 nan 8.370 nan 0.000 0.520 354 F N 1.278 121.149 119.950 -0.131 0.000 2.069 354 F HA -0.064 4.463 4.527 0.000 0.000 0.298 354 F C -0.353 175.436 175.800 -0.019 0.000 1.113 354 F CA 0.456 58.364 58.000 -0.153 0.000 1.214 354 F CB -2.235 36.706 39.000 -0.099 0.000 0.978 354 F HN 0.078 nan 8.300 nan 0.000 0.474 355 P HA -0.228 nan 4.420 nan 0.000 0.215 355 P C 1.717 179.103 177.300 0.143 0.000 1.157 355 P CA 1.589 64.777 63.100 0.146 0.000 0.868 355 P CB -0.375 31.389 31.700 0.107 0.000 0.788 356 Y N -0.277 120.042 120.300 0.032 0.000 2.145 356 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 356 Y C 2.317 178.240 175.900 0.037 0.000 1.145 356 Y CA 1.684 59.794 58.100 0.018 0.000 1.148 356 Y CB -0.955 37.496 38.460 -0.014 0.000 0.981 356 Y HN -0.199 nan 8.280 nan 0.000 0.507 357 M N -0.351 119.231 119.600 -0.030 0.000 2.117 357 M HA -0.223 4.257 4.480 0.000 0.000 0.262 357 M C 2.448 178.787 176.300 0.066 0.000 1.065 357 M CA 1.709 56.977 55.300 -0.053 0.000 1.114 357 M CB -0.504 32.060 32.600 -0.059 0.000 1.361 357 M HN 0.470 nan 8.290 nan 0.000 0.408 358 A N -0.145 122.752 122.820 0.128 0.000 1.877 358 A HA -0.204 4.116 4.320 0.000 0.000 0.216 358 A C 2.060 179.624 177.584 -0.033 0.000 1.186 358 A CA 1.737 53.817 52.037 0.073 0.000 0.620 358 A CB -0.822 18.224 19.000 0.078 0.000 0.822 358 A HN 0.496 nan 8.150 nan 0.000 0.443 359 E N -0.682 119.490 120.200 -0.047 0.000 2.097 359 E HA -0.220 4.130 4.350 0.000 0.000 0.196 359 E C 1.930 178.468 176.600 -0.103 0.000 1.000 359 E CA 1.613 57.975 56.400 -0.064 0.000 0.804 359 E CB -0.188 29.483 29.700 -0.047 0.000 0.740 359 E HN 0.502 nan 8.360 nan 0.000 0.454 360 M N -0.307 119.181 119.600 -0.188 0.000 2.193 360 M HA -0.010 4.470 4.480 0.000 0.000 0.265 360 M C 2.436 178.694 176.300 -0.070 0.000 1.071 360 M CA 1.082 56.283 55.300 -0.165 0.000 1.140 360 M CB -1.065 31.359 32.600 -0.294 0.000 1.369 360 M HN 0.094 nan 8.290 nan 0.000 0.423 361 A N 0.326 123.109 122.820 -0.063 0.000 1.978 361 A HA -0.144 4.176 4.320 0.000 0.000 0.220 361 A C 2.258 179.786 177.584 -0.094 0.000 1.170 361 A CA 1.223 53.223 52.037 -0.061 0.000 0.636 361 A CB -0.945 17.988 19.000 -0.112 0.000 0.810 361 A HN 0.464 nan 8.150 nan 0.000 0.448 362 L N -1.307 119.854 121.223 -0.105 0.000 2.217 362 L HA -0.092 4.248 4.340 0.000 0.000 0.211 362 L C 2.104 178.991 176.870 0.029 0.000 1.107 362 L CA 1.365 56.169 54.840 -0.060 0.000 0.783 362 L CB -0.188 41.845 42.059 -0.043 0.000 0.919 362 L HN 0.396 nan 8.230 nan 0.000 0.442 363 K N -0.927 119.484 120.400 0.019 0.000 2.379 363 K HA -0.021 4.299 4.320 0.000 0.000 0.194 363 K C 0.514 177.153 176.600 0.065 0.000 1.031 363 K CA -0.211 56.101 56.287 0.041 0.000 1.037 363 K CB 0.139 32.651 32.500 0.020 0.000 0.824 363 K HN 0.251 nan 8.250 nan 0.000 0.516 364 D N 0.159 120.604 120.400 0.075 0.000 2.455 364 D HA -0.053 4.587 4.640 0.000 0.000 0.241 364 D C 1.035 177.422 176.300 0.146 0.000 1.138 364 D CA 0.191 54.260 54.000 0.115 0.000 0.877 364 D CB 1.396 42.290 40.800 0.157 0.000 1.187 364 D HN 0.214 nan 8.370 nan 0.000 0.451 365 G N 4.041 112.922 108.800 0.135 0.000 2.513 365 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 365 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 365 G C 1.363 176.382 174.900 0.199 0.000 1.160 365 G CA 0.832 46.019 45.100 0.145 0.000 0.767 365 G HN 0.684 nan 8.290 nan 0.000 0.571 366 N N 0.836 119.657 118.700 0.202 0.000 2.430 366 N HA 0.037 4.777 4.740 0.000 0.000 0.186 366 N C 2.326 177.986 175.510 0.250 0.000 1.032 366 N CA 0.637 53.812 53.050 0.209 0.000 0.893 366 N CB -0.105 38.510 38.487 0.214 0.000 0.957 366 N HN 0.400 nan 8.380 nan 0.000 0.442 367 A N 0.436 123.426 122.820 0.283 0.000 1.969 367 A HA -0.109 4.211 4.320 0.000 0.000 0.218 367 A C 1.827 179.629 177.584 0.364 0.000 1.169 367 A CA 0.699 52.968 52.037 0.386 0.000 0.635 367 A CB -0.665 18.515 19.000 0.300 0.000 0.810 367 A HN 0.402 nan 8.150 nan 0.000 0.445 368 F N 1.976 122.028 119.950 0.170 0.000 2.293 368 F HA -0.120 4.407 4.527 0.000 0.000 0.300 368 F C 2.276 178.133 175.800 0.095 0.000 1.086 368 F CA 1.671 59.748 58.000 0.127 0.000 1.375 368 F CB -0.048 39.013 39.000 0.101 0.000 1.045 368 F HN 0.268 nan 8.300 nan 0.000 0.516 369 S N -1.245 114.456 115.700 0.002 0.000 2.548 369 S HA 0.001 4.471 4.470 0.000 0.000 0.215 369 S C 0.813 175.342 174.600 -0.118 0.000 0.976 369 S CA -0.428 57.714 58.200 -0.098 0.000 0.908 369 S CB -0.896 62.339 63.200 0.058 0.000 0.781 369 S HN 0.415 nan 8.310 nan 0.000 0.519 370 N N 3.568 122.199 118.700 -0.115 0.000 2.411 370 N HA 0.033 4.773 4.740 0.000 0.000 0.261 370 N C -1.607 173.749 175.510 -0.256 0.000 1.248 370 N CA -0.772 52.141 53.050 -0.227 0.000 0.885 370 N CB 1.109 39.261 38.487 -0.558 0.000 1.062 370 N HN 0.126 nan 8.380 nan 0.000 0.471 371 P HA -0.082 nan 4.420 nan 0.000 0.226 371 P C 0.062 177.251 177.300 -0.185 0.000 1.153 371 P CA 1.009 64.011 63.100 -0.163 0.000 0.777 371 P CB 0.314 31.951 31.700 -0.106 0.000 0.794 372 R N 0.697 121.045 120.500 -0.253 0.000 2.393 372 R HA 0.323 4.663 4.340 0.000 0.000 0.315 372 R C -0.323 175.851 176.300 -0.210 0.000 0.952 372 R CA -0.762 55.190 56.100 -0.246 0.000 0.842 372 R CB 0.925 31.005 30.300 -0.367 0.000 1.163 372 R HN -0.258 nan 8.270 nan 0.000 0.450 373 K N 2.971 123.321 120.400 -0.082 0.000 2.316 373 K HA 0.298 4.618 4.320 0.000 0.000 0.289 373 K C -0.333 176.370 176.600 0.172 0.000 1.070 373 K CA -0.158 56.158 56.287 0.049 0.000 0.928 373 K CB 1.114 33.638 32.500 0.041 0.000 1.039 373 K HN 0.754 nan 8.250 nan 0.000 0.480 374 G N 2.773 111.801 108.800 0.381 0.000 2.990 374 G HA2 0.375 4.335 3.960 0.000 0.000 0.208 374 G HA3 0.375 4.335 3.960 0.000 0.000 0.208 374 G C -1.022 174.027 174.900 0.249 0.000 1.334 374 G CA -0.796 44.547 45.100 0.405 0.000 1.024 374 G HN 0.869 nan 8.290 nan 0.000 0.574 375 N N -2.329 116.469 118.700 0.163 0.000 3.039 375 N HA 0.162 4.902 4.740 0.000 0.000 0.257 375 N C 0.222 175.742 175.510 0.017 0.000 1.497 375 N CA -0.587 52.511 53.050 0.081 0.000 0.861 375 N CB 1.935 40.470 38.487 0.080 0.000 1.479 375 N HN 0.369 nan 8.380 nan 0.000 0.547 376 E N 0.340 120.546 120.200 0.009 0.000 2.070 376 E HA -0.273 4.077 4.350 0.000 0.000 0.197 376 E C 1.390 177.992 176.600 0.003 0.000 1.004 376 E CA 2.139 58.537 56.400 -0.005 0.000 0.805 376 E CB -0.119 29.590 29.700 0.016 0.000 0.744 376 E HN 0.479 nan 8.360 nan 0.000 0.451 377 Q N 0.728 120.542 119.800 0.022 0.000 2.077 377 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 377 Q C 1.957 177.960 176.000 0.005 0.000 0.989 377 Q CA 1.730 57.549 55.803 0.027 0.000 0.853 377 Q CB -0.089 28.672 28.738 0.039 0.000 0.907 377 Q HN 0.323 nan 8.270 nan 0.000 0.418 378 E N -0.134 120.068 120.200 0.004 0.000 2.107 378 E HA -0.108 4.243 4.350 0.000 0.000 0.191 378 E C 1.915 178.396 176.600 -0.198 0.000 0.982 378 E CA 0.761 57.144 56.400 -0.028 0.000 0.809 378 E CB -0.057 29.704 29.700 0.102 0.000 0.756 378 E HN 0.345 nan 8.360 nan 0.000 0.459 379 I N 1.051 121.490 120.570 -0.218 0.000 2.315 379 I HA -0.222 3.948 4.170 0.000 0.000 0.248 379 I C 2.456 178.443 176.117 -0.216 0.000 1.117 379 I CA 0.728 61.825 61.300 -0.338 0.000 1.404 379 I CB -0.161 37.612 38.000 -0.379 0.000 1.071 379 I HN 0.073 nan 8.210 nan 0.000 0.419 380 A N 0.654 123.441 122.820 -0.056 0.000 1.933 380 A HA -0.154 4.166 4.320 0.000 0.000 0.218 380 A C 2.497 180.030 177.584 -0.086 0.000 1.175 380 A CA 1.819 53.871 52.037 0.025 0.000 0.628 380 A CB -0.728 18.325 19.000 0.088 0.000 0.814 380 A HN 0.423 nan 8.150 nan 0.000 0.444 381 A N -0.267 122.500 122.820 -0.088 0.000 1.968 381 A HA 0.047 4.367 4.320 0.000 0.000 0.217 381 A C 2.049 179.549 177.584 -0.141 0.000 1.169 381 A CA 1.233 53.222 52.037 -0.080 0.000 0.638 381 A CB -0.519 18.463 19.000 -0.031 0.000 0.812 381 A HN 0.500 nan 8.150 nan 0.000 0.446 382 I N -1.868 118.559 120.570 -0.238 0.000 2.202 382 I HA -0.209 3.961 4.170 0.000 0.000 0.242 382 I C 2.188 178.115 176.117 -0.316 0.000 1.091 382 I CA 1.118 62.245 61.300 -0.288 0.000 1.368 382 I CB -0.448 37.293 38.000 -0.431 0.000 1.058 382 I HN 0.238 nan 8.210 nan 0.000 0.410 383 F N 1.289 120.986 119.950 -0.422 0.000 2.091 383 F HA -0.268 4.259 4.527 0.000 0.000 0.299 383 F C 2.766 178.178 175.800 -0.646 0.000 1.103 383 F CA 1.798 59.416 58.000 -0.636 0.000 1.228 383 F CB -0.694 37.649 39.000 -1.096 0.000 0.984 383 F HN -0.039 nan 8.300 nan 0.000 0.477 384 R N 0.250 120.528 120.500 -0.370 0.000 2.096 384 R HA -0.167 4.173 4.340 0.000 0.000 0.235 384 R C 2.102 178.412 176.300 0.017 0.000 1.127 384 R CA 1.489 57.541 56.100 -0.079 0.000 0.968 384 R CB -0.263 30.043 30.300 0.010 0.000 0.861 384 R HN 0.363 nan 8.270 nan 0.000 0.440 385 Q N -0.763 118.971 119.800 -0.109 0.000 2.167 385 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 385 Q C 1.859 177.546 176.000 -0.522 0.000 0.970 385 Q CA 1.411 57.104 55.803 -0.183 0.000 0.855 385 Q CB 0.053 28.710 28.738 -0.134 0.000 0.911 385 Q HN 0.455 nan 8.270 nan 0.000 0.438 386 A N -0.010 122.461 122.820 -0.582 0.000 2.169 386 A HA 0.033 4.353 4.320 0.000 0.000 0.212 386 A C 0.722 178.293 177.584 -0.021 0.000 1.153 386 A CA -0.191 51.528 52.037 -0.530 0.000 0.756 386 A CB -0.149 18.694 19.000 -0.261 0.000 0.813 386 A HN 0.288 nan 8.150 nan 0.000 0.471 387 F N 0.000 119.940 119.950 -0.017 0.000 2.286 387 F HA 0.000 4.527 4.527 0.000 0.000 0.279 387 F CA 0.000 58.082 58.000 0.136 0.000 1.383 387 F CB 0.000 39.153 39.000 0.255 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574