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_H 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 0.000 176.002 176.300 -0.496 0.000 0.893 4 R CA 0.000 55.919 56.100 -0.302 0.000 0.921 4 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 5 M N 1.589 120.820 119.600 -0.615 0.000 2.456 5 M HA 0.592 5.072 4.480 0.000 0.000 0.324 5 M C -1.690 174.196 176.300 -0.689 0.000 1.124 5 M CA -0.784 54.215 55.300 -0.500 0.000 0.959 5 M CB 1.961 34.433 32.600 -0.213 0.000 1.692 5 M HN 0.043 nan 8.290 nan 0.000 0.444 6 F N 1.468 121.431 119.950 0.021 0.000 2.563 6 F HA 0.450 4.977 4.527 0.000 0.000 0.316 6 F C -0.166 175.659 175.800 0.042 0.000 1.076 6 F CA -0.832 57.191 58.000 0.038 0.000 0.921 6 F CB 1.509 40.536 39.000 0.045 0.000 1.209 6 F HN 0.507 nan 8.300 nan 0.000 0.462 7 D N 0.183 120.730 120.400 0.244 0.000 2.326 7 D HA 0.396 5.036 4.640 0.000 0.000 0.248 7 D C -1.751 174.688 176.300 0.231 0.000 1.001 7 D CA -0.637 53.467 54.000 0.173 0.000 0.961 7 D CB 1.865 42.715 40.800 0.083 0.000 1.183 7 D HN 0.518 nan 8.370 nan 0.000 0.502 8 Y N 0.153 120.471 120.300 0.030 0.000 2.307 8 Y HA 0.401 4.951 4.550 0.000 0.000 0.323 8 Y C -1.741 174.153 175.900 -0.010 0.000 1.100 8 Y CA -0.797 57.306 58.100 0.006 0.000 1.140 8 Y CB 1.069 39.528 38.460 -0.002 0.000 1.159 8 Y HN 0.403 nan 8.280 nan 0.000 0.436 9 L N 7.339 128.410 121.223 -0.253 0.000 2.346 9 L HA 0.914 5.254 4.340 0.000 0.000 0.276 9 L C -1.105 175.589 176.870 -0.292 0.000 1.006 9 L CA -1.366 53.374 54.840 -0.167 0.000 0.817 9 L CB 1.869 43.871 42.059 -0.095 0.000 1.272 9 L HN 0.464 nan 8.230 nan 0.000 0.421 10 V N 3.370 123.199 119.914 -0.142 0.000 3.098 10 V HA 0.480 4.600 4.120 0.000 0.000 0.294 10 V C -2.456 173.616 176.094 -0.036 0.000 1.351 10 V CA -1.386 60.838 62.300 -0.127 0.000 0.999 10 V CB 3.056 34.808 31.823 -0.118 0.000 1.104 10 V HN 0.571 nan 8.190 nan 0.000 0.438 11 P HA 0.195 nan 4.420 nan 0.000 0.266 11 P C 0.370 177.675 177.300 0.008 0.000 1.193 11 P CA 0.412 63.509 63.100 -0.005 0.000 0.770 11 P CB 0.452 32.146 31.700 -0.010 0.000 0.836 12 N N 0.705 119.417 118.700 0.019 0.000 2.069 12 N HA -0.084 4.656 4.740 0.000 0.000 0.191 12 N C -0.136 175.362 175.510 -0.019 0.000 1.031 12 N CA 1.135 54.194 53.050 0.015 0.000 0.852 12 N CB 0.054 38.558 38.487 0.028 0.000 1.018 12 N HN 0.132 nan 8.380 nan 0.000 0.423 13 V N 0.778 120.676 119.914 -0.028 0.000 2.483 13 V HA 0.423 4.543 4.120 0.000 0.000 0.297 13 V C -1.286 174.739 176.094 -0.114 0.000 1.027 13 V CA -0.910 61.327 62.300 -0.106 0.000 0.855 13 V CB 1.661 33.462 31.823 -0.036 0.000 0.995 13 V HN 0.177 nan 8.190 nan 0.000 0.424 14 N N 3.964 122.512 118.700 -0.253 0.000 2.258 14 N HA 0.765 5.505 4.740 0.000 0.000 0.299 14 N C -1.409 173.858 175.510 -0.404 0.000 1.047 14 N CA -0.418 52.557 53.050 -0.124 0.000 0.814 14 N CB 2.039 40.565 38.487 0.064 0.000 1.413 14 N HN 0.463 nan 8.380 nan 0.000 0.478 15 F N 1.839 121.782 119.950 -0.012 0.000 2.508 15 F HA 0.680 5.207 4.527 0.000 0.000 0.325 15 F C -0.504 175.312 175.800 0.026 0.000 1.090 15 F CA -0.825 57.091 58.000 -0.141 0.000 0.945 15 F CB 1.107 40.050 39.000 -0.095 0.000 1.156 15 F HN 0.406 nan 8.300 nan 0.000 0.463 16 F N -0.329 119.762 119.950 0.235 0.000 2.686 16 F HA 0.933 5.460 4.527 0.000 0.000 0.311 16 F C -0.243 175.708 175.800 0.252 0.000 1.128 16 F CA -1.468 56.675 58.000 0.239 0.000 0.946 16 F CB 1.567 40.739 39.000 0.288 0.000 1.336 16 F HN 0.857 nan 8.300 nan 0.000 0.457 17 G N 0.564 109.691 108.800 0.545 0.000 2.515 17 G HA2 0.233 4.193 3.960 0.000 0.000 0.686 17 G HA3 0.233 4.193 3.960 0.000 0.000 0.686 17 G C -3.538 171.466 174.900 0.173 0.000 1.274 17 G CA -1.048 44.273 45.100 0.369 0.000 0.874 17 G HN 0.587 nan 8.290 nan 0.000 0.631 18 P HA 0.197 nan 4.420 nan 0.000 0.265 18 P C 0.582 177.909 177.300 0.044 0.000 1.193 18 P CA 0.655 63.788 63.100 0.054 0.000 0.765 18 P CB 0.657 32.376 31.700 0.032 0.000 0.823 19 N N 1.433 120.152 118.700 0.031 0.000 2.850 19 N HA -0.227 4.513 4.740 0.000 0.000 0.249 19 N C 0.972 176.454 175.510 -0.047 0.000 1.060 19 N CA 1.130 54.184 53.050 0.006 0.000 0.825 19 N CB -1.666 36.827 38.487 0.009 0.000 1.132 19 N HN 0.467 nan 8.380 nan 0.000 0.564 20 A N -0.239 122.574 122.820 -0.011 0.000 2.125 20 A HA -0.059 4.261 4.320 0.000 0.000 0.219 20 A C 2.140 179.636 177.584 -0.146 0.000 1.156 20 A CA 1.317 53.326 52.037 -0.047 0.000 0.671 20 A CB -0.344 18.706 19.000 0.083 0.000 0.794 20 A HN 0.438 nan 8.150 nan 0.000 0.459 21 I N 0.920 121.425 120.570 -0.109 0.000 2.454 21 I HA -0.215 3.955 4.170 0.000 0.000 0.254 21 I C 2.487 178.335 176.117 -0.448 0.000 1.156 21 I CA 1.798 63.017 61.300 -0.135 0.000 1.433 21 I CB -0.258 37.762 38.000 0.033 0.000 1.082 21 I HN 0.426 nan 8.210 nan 0.000 0.432 22 S N -0.365 114.926 115.700 -0.682 0.000 2.493 22 S HA -0.126 4.344 4.470 0.000 0.000 0.243 22 S C 1.743 175.856 174.600 -0.811 0.000 0.991 22 S CA 1.052 58.482 58.200 -1.284 0.000 0.957 22 S CB -1.304 61.483 63.200 -0.690 0.000 0.756 22 S HN 0.471 nan 8.310 nan 0.000 0.521 23 V N -0.526 119.049 119.914 -0.564 0.000 3.621 23 V HA 0.218 4.338 4.120 0.000 0.000 0.285 23 V C 1.990 177.884 176.094 -0.333 0.000 1.346 23 V CA 0.326 62.335 62.300 -0.484 0.000 1.104 23 V CB -0.702 30.652 31.823 -0.782 0.000 0.913 23 V HN 0.399 nan 8.190 nan 0.000 0.432 24 V N 0.522 120.292 119.914 -0.240 0.000 2.252 24 V HA -0.095 4.025 4.120 0.000 0.000 0.249 24 V C 2.654 178.724 176.094 -0.040 0.000 1.056 24 V CA 2.641 64.888 62.300 -0.089 0.000 1.022 24 V CB -2.103 29.724 31.823 0.006 0.000 0.641 24 V HN 0.492 nan 8.190 nan 0.000 0.445 25 G N -0.536 108.260 108.800 -0.006 0.000 2.459 25 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 25 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 25 G C 1.577 176.467 174.900 -0.017 0.000 1.183 25 G CA 0.933 46.043 45.100 0.017 0.000 0.776 25 G HN 0.624 nan 8.290 nan 0.000 0.552 26 E N 0.002 120.170 120.200 -0.053 0.000 2.118 26 E HA -0.170 4.180 4.350 0.000 0.000 0.195 26 E C 2.673 179.247 176.600 -0.044 0.000 0.992 26 E CA 0.612 56.978 56.400 -0.056 0.000 0.804 26 E CB -0.006 29.638 29.700 -0.093 0.000 0.741 26 E HN 0.157 nan 8.360 nan 0.000 0.458 27 R N 0.015 120.478 120.500 -0.061 0.000 2.090 27 R HA -0.066 4.274 4.340 0.000 0.000 0.228 27 R C 2.434 178.742 176.300 0.012 0.000 1.110 27 R CA 0.891 56.981 56.100 -0.016 0.000 0.973 27 R CB -1.038 29.251 30.300 -0.019 0.000 0.869 27 R HN 0.349 nan 8.270 nan 0.000 0.440 28 C N 0.810 120.114 119.300 0.008 0.000 2.429 28 C HA -0.078 4.382 4.460 0.000 0.000 0.277 28 C C 2.692 177.691 174.990 0.014 0.000 1.262 28 C CA 0.517 59.547 59.018 0.019 0.000 1.733 28 C CB -0.760 26.992 27.740 0.021 0.000 2.010 28 C HN 0.518 nan 8.230 nan 0.000 0.483 29 Q N 0.384 120.188 119.800 0.006 0.000 2.062 29 Q HA -0.232 4.108 4.340 0.000 0.000 0.209 29 Q C 2.124 178.130 176.000 0.010 0.000 0.996 29 Q CA 1.626 57.431 55.803 0.005 0.000 0.859 29 Q CB -0.365 28.372 28.738 -0.001 0.000 0.920 29 Q HN 0.666 nan 8.270 nan 0.000 0.415 30 L N 0.126 121.357 121.223 0.014 0.000 2.265 30 L HA -0.161 4.180 4.340 0.000 0.000 0.215 30 L C 1.819 178.704 176.870 0.025 0.000 1.117 30 L CA 0.615 55.468 54.840 0.021 0.000 0.782 30 L CB -0.118 41.960 42.059 0.030 0.000 0.914 30 L HN 0.214 nan 8.230 nan 0.000 0.441 31 L N -0.480 120.759 121.223 0.027 0.000 2.611 31 L HA 0.227 4.567 4.340 0.000 0.000 0.229 31 L C 1.270 178.154 176.870 0.024 0.000 1.137 31 L CA 0.205 55.062 54.840 0.029 0.000 0.901 31 L CB -0.271 41.809 42.059 0.035 0.000 1.098 31 L HN 0.351 nan 8.230 nan 0.000 0.456 32 G N 0.637 109.448 108.800 0.018 0.000 2.246 32 G HA2 -0.223 3.737 3.960 0.000 0.000 0.273 32 G HA3 -0.223 3.737 3.960 0.000 0.000 0.273 32 G C 0.408 175.315 174.900 0.012 0.000 1.055 32 G CA 0.048 45.156 45.100 0.013 0.000 0.851 32 G HN 0.508 nan 8.290 nan 0.000 0.500 33 G N -0.475 108.333 108.800 0.014 0.000 2.319 33 G HA2 0.578 4.538 3.960 0.000 0.000 0.308 33 G HA3 0.578 4.538 3.960 0.000 0.000 0.308 33 G C 0.807 175.708 174.900 0.001 0.000 1.117 33 G CA -0.246 44.861 45.100 0.013 0.000 0.903 33 G HN 0.211 nan 8.290 nan 0.000 0.436 34 K N 1.651 122.044 120.400 -0.011 0.000 2.128 34 K HA 0.076 4.396 4.320 0.000 0.000 0.202 34 K C 0.769 177.355 176.600 -0.023 0.000 1.050 34 K CA 0.644 56.921 56.287 -0.018 0.000 0.966 34 K CB 0.335 32.820 32.500 -0.025 0.000 0.759 34 K HN 0.465 nan 8.250 nan 0.000 0.454 35 K N 0.667 121.044 120.400 -0.037 0.000 2.507 35 K HA 0.441 4.761 4.320 0.000 0.000 0.252 35 K C -1.680 174.895 176.600 -0.042 0.000 0.943 35 K CA -0.346 55.913 56.287 -0.046 0.000 0.808 35 K CB 1.979 34.435 32.500 -0.074 0.000 1.142 35 K HN 0.039 nan 8.250 nan 0.000 0.426 36 A N 3.722 126.538 122.820 -0.006 0.000 2.312 36 A HA 0.518 4.838 4.320 0.000 0.000 0.328 36 A C -1.239 176.374 177.584 0.049 0.000 1.158 36 A CA -0.745 51.312 52.037 0.034 0.000 0.821 36 A CB 0.828 19.860 19.000 0.053 0.000 1.170 36 A HN 0.675 nan 8.150 nan 0.000 0.490 37 L N 3.142 124.431 121.223 0.110 0.000 2.259 37 L HA 0.338 4.678 4.340 0.000 0.000 0.288 37 L C -0.519 176.447 176.870 0.160 0.000 1.051 37 L CA -0.439 54.495 54.840 0.156 0.000 0.824 37 L CB 0.909 43.131 42.059 0.270 0.000 1.206 37 L HN 0.614 nan 8.230 nan 0.000 0.429 38 L N 7.496 128.803 121.223 0.140 0.000 2.363 38 L HA 0.292 4.632 4.340 0.000 0.000 0.286 38 L C -0.709 176.257 176.870 0.161 0.000 1.106 38 L CA 0.083 55.001 54.840 0.130 0.000 0.859 38 L CB 0.830 42.947 42.059 0.098 0.000 1.223 38 L HN 0.339 nan 8.230 nan 0.000 0.446 39 V N 5.501 125.517 119.914 0.170 0.000 2.364 39 V HA 0.545 4.665 4.120 0.000 0.000 0.272 39 V C 0.474 176.630 176.094 0.103 0.000 1.036 39 V CA -0.129 62.290 62.300 0.199 0.000 0.880 39 V CB 1.235 33.191 31.823 0.220 0.000 0.991 39 V HN 0.916 nan 8.190 nan 0.000 0.460 40 T N 2.748 117.323 114.554 0.035 0.000 2.671 40 T HA 0.310 4.660 4.350 0.000 0.000 0.300 40 T C -1.520 173.128 174.700 -0.088 0.000 1.238 40 T CA -0.604 61.484 62.100 -0.021 0.000 1.020 40 T CB 1.983 70.850 68.868 -0.001 0.000 1.503 40 T HN 0.588 nan 8.240 nan 0.000 0.497 41 D N 1.079 121.435 120.400 -0.074 0.000 2.312 41 D HA 0.348 4.988 4.640 0.000 0.000 0.248 41 D C 0.835 177.084 176.300 -0.085 0.000 1.086 41 D CA -0.312 53.637 54.000 -0.085 0.000 0.948 41 D CB 1.572 42.338 40.800 -0.057 0.000 1.162 41 D HN 0.457 nan 8.370 nan 0.000 0.446 42 K N 0.565 120.910 120.400 -0.092 0.000 2.283 42 K HA -0.063 4.257 4.320 0.000 0.000 0.202 42 K C 1.786 178.359 176.600 -0.044 0.000 1.048 42 K CA 0.749 56.992 56.287 -0.072 0.000 0.948 42 K CB 0.037 32.494 32.500 -0.072 0.000 0.742 42 K HN 0.463 nan 8.250 nan 0.000 0.458 43 G N 1.021 109.799 108.800 -0.038 0.000 2.394 43 G HA2 -0.194 3.766 3.960 0.000 0.000 0.214 43 G HA3 -0.194 3.766 3.960 0.000 0.000 0.214 43 G C 1.418 176.308 174.900 -0.017 0.000 1.176 43 G CA 0.363 45.449 45.100 -0.023 0.000 0.786 43 G HN 0.085 nan 8.290 nan 0.000 0.533 44 L N 0.003 121.215 121.223 -0.018 0.000 2.072 44 L HA 0.146 4.486 4.340 0.000 0.000 0.205 44 L C 1.982 178.848 176.870 -0.006 0.000 1.079 44 L CA 0.576 55.411 54.840 -0.008 0.000 0.752 44 L CB -0.165 41.891 42.059 -0.005 0.000 0.906 44 L HN 0.198 nan 8.230 nan 0.000 0.436 49 D N -1.122 119.277 120.400 -0.001 0.000 2.906 49 D HA 0.302 4.942 4.640 0.000 0.000 0.162 49 D C 0.274 176.573 176.300 -0.002 0.000 1.360 49 D CA 0.360 54.359 54.000 -0.001 0.000 1.565 49 D CB 0.511 41.313 40.800 0.003 0.000 1.429 49 D HN 0.041 nan 8.370 nan 0.000 0.185 50 G N -0.719 108.082 108.800 0.001 0.000 3.853 50 G HA2 0.517 4.477 3.960 0.000 0.000 0.236 50 G HA3 0.517 4.477 3.960 0.000 0.000 0.236 50 G C -0.266 174.639 174.900 0.009 0.000 3.905 50 G CA 0.319 45.417 45.100 -0.003 0.000 0.533 50 G HN 0.570 nan 8.290 nan 0.000 0.246 51 A N -0.750 122.083 122.820 0.021 0.000 2.233 51 A HA 0.449 4.770 4.320 0.000 0.000 0.163 51 A C 1.808 179.424 177.584 0.054 0.000 1.845 51 A CA 1.470 53.531 52.037 0.039 0.000 1.390 51 A CB -0.265 18.757 19.000 0.036 0.000 1.601 51 A HN 1.566 nan 8.150 nan 0.000 0.398 52 V N -1.844 118.096 119.914 0.043 0.000 3.235 52 V HA 0.081 4.201 4.120 0.000 0.000 0.259 52 V C 1.307 177.432 176.094 0.051 0.000 1.133 52 V CA 1.910 64.241 62.300 0.051 0.000 1.128 52 V CB -0.380 31.466 31.823 0.038 0.000 0.757 52 V HN 0.218 nan 8.190 nan 0.000 0.469 53 D N 1.297 121.719 120.400 0.037 0.000 2.117 53 D HA -0.091 4.549 4.640 0.000 0.000 0.198 53 D C 2.159 178.483 176.300 0.040 0.000 0.982 53 D CA 1.324 55.340 54.000 0.028 0.000 0.828 53 D CB -0.118 40.684 40.800 0.004 0.000 0.967 53 D HN 0.419 nan 8.370 nan 0.000 0.464 54 K N 0.248 120.678 120.400 0.050 0.000 2.026 54 K HA -0.118 4.202 4.320 0.000 0.000 0.208 54 K C 2.232 178.953 176.600 0.203 0.000 1.048 54 K CA 1.424 57.763 56.287 0.087 0.000 0.929 54 K CB -1.116 31.470 32.500 0.142 0.000 0.713 54 K HN 0.268 nan 8.250 nan 0.000 0.439 55 T N 0.996 115.662 114.554 0.186 0.000 2.821 55 T HA -0.105 4.245 4.350 0.000 0.000 0.267 55 T C 1.957 176.746 174.700 0.148 0.000 1.046 55 T CA 0.602 62.820 62.100 0.198 0.000 1.139 55 T CB -0.048 68.903 68.868 0.138 0.000 0.871 55 T HN -0.075 nan 8.240 nan 0.000 0.454 56 L N 1.066 122.349 121.223 0.100 0.000 2.079 56 L HA 0.033 4.373 4.340 0.000 0.000 0.210 56 L C 2.406 179.300 176.870 0.039 0.000 1.081 56 L CA 2.108 56.985 54.840 0.062 0.000 0.752 56 L CB -1.485 40.602 42.059 0.047 0.000 0.896 56 L HN 0.591 nan 8.230 nan 0.000 0.433 57 H N -1.707 117.310 119.070 -0.087 0.000 2.293 57 H HA -0.207 4.349 4.556 0.000 0.000 0.300 57 H C 2.055 177.251 175.328 -0.219 0.000 1.082 57 H CA 2.082 58.002 56.048 -0.213 0.000 1.308 57 H CB -0.277 29.253 29.762 -0.386 0.000 1.375 57 H HN 0.380 nan 8.280 nan 0.000 0.495 58 Y N -0.966 119.325 120.300 -0.015 0.000 2.457 58 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 58 Y C 1.987 177.838 175.900 -0.083 0.000 1.125 58 Y CA -0.021 58.031 58.100 -0.081 0.000 1.254 58 Y CB 0.140 38.609 38.460 0.015 0.000 1.012 58 Y HN 0.216 nan 8.280 nan 0.000 0.555 59 L N -0.210 121.058 121.223 0.075 0.000 2.156 59 L HA -0.114 4.226 4.340 0.000 0.000 0.208 59 L C 2.274 179.131 176.870 -0.021 0.000 1.095 59 L CA 1.444 56.303 54.840 0.031 0.000 0.770 59 L CB -0.631 41.453 42.059 0.042 0.000 0.914 59 L HN 0.058 nan 8.230 nan 0.000 0.439 60 R N -0.753 119.703 120.500 -0.072 0.000 2.062 60 R HA -0.126 4.214 4.340 0.000 0.000 0.229 60 R C 2.206 178.436 176.300 -0.117 0.000 1.128 60 R CA 1.184 57.226 56.100 -0.097 0.000 0.960 60 R CB -0.222 30.003 30.300 -0.124 0.000 0.855 60 R HN 0.323 nan 8.270 nan 0.000 0.432 61 E N -0.083 120.002 120.200 -0.192 0.000 2.265 61 E HA -0.145 4.205 4.350 0.000 0.000 0.196 61 E C 0.976 177.539 176.600 -0.062 0.000 0.996 61 E CA 1.029 57.336 56.400 -0.156 0.000 0.832 61 E CB 0.115 29.680 29.700 -0.225 0.000 0.756 61 E HN 0.366 nan 8.360 nan 0.000 0.491 62 A N -0.349 122.450 122.820 -0.036 0.000 2.308 62 A HA 0.304 4.624 4.320 0.000 0.000 0.217 62 A C 1.470 179.044 177.584 -0.017 0.000 1.216 62 A CA 0.716 52.744 52.037 -0.014 0.000 0.864 62 A CB -0.028 18.973 19.000 0.002 0.000 0.902 62 A HN 0.331 nan 8.150 nan 0.000 0.499 63 G N -0.630 108.154 108.800 -0.027 0.000 2.168 63 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 63 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 63 G C -0.027 174.863 174.900 -0.017 0.000 0.997 63 G CA 0.474 45.560 45.100 -0.023 0.000 0.708 63 G HN 0.407 nan 8.290 nan 0.000 0.520 64 I N 1.418 121.980 120.570 -0.012 0.000 2.337 64 I HA 0.301 4.471 4.170 0.000 0.000 0.291 64 I C 0.788 176.900 176.117 -0.008 0.000 1.046 64 I CA -0.316 60.980 61.300 -0.007 0.000 1.324 64 I CB 0.920 38.923 38.000 0.004 0.000 1.409 64 I HN 0.209 nan 8.210 nan 0.000 0.494 65 E N 4.273 124.466 120.200 -0.012 0.000 2.398 65 E HA 0.335 4.685 4.350 0.000 0.000 0.263 65 E C -0.776 175.820 176.600 -0.007 0.000 1.046 65 E CA -0.097 56.295 56.400 -0.013 0.000 0.908 65 E CB 1.396 31.083 29.700 -0.021 0.000 0.963 65 E HN 0.333 nan 8.360 nan 0.000 0.431 66 V N 1.236 121.150 119.914 -0.000 0.000 2.841 66 V HA 0.714 4.834 4.120 0.000 0.000 0.310 66 V C -1.510 174.595 176.094 0.018 0.000 1.090 66 V CA -0.441 61.868 62.300 0.014 0.000 0.930 66 V CB 1.801 33.639 31.823 0.026 0.000 1.014 66 V HN 0.734 nan 8.190 nan 0.000 0.425 67 A N 6.237 129.075 122.820 0.030 0.000 2.359 67 A HA 0.843 5.163 4.320 0.000 0.000 0.303 67 A C -0.980 176.656 177.584 0.087 0.000 1.066 67 A CA -0.510 51.554 52.037 0.046 0.000 0.730 67 A CB 1.312 20.330 19.000 0.030 0.000 1.211 67 A HN 1.491 nan 8.150 nan 0.000 0.439 68 I N 0.665 121.292 120.570 0.096 0.000 2.392 68 I HA 0.820 4.990 4.170 0.000 0.000 0.295 68 I C -1.229 175.003 176.117 0.192 0.000 0.985 68 I CA -0.664 60.709 61.300 0.121 0.000 1.221 68 I CB 1.125 39.169 38.000 0.072 0.000 1.366 68 I HN 0.487 nan 8.210 nan 0.000 0.467 69 F N 7.586 127.563 119.950 0.046 0.000 2.449 69 F HA 0.520 5.047 4.527 0.000 0.000 0.342 69 F C -0.469 175.351 175.800 0.035 0.000 1.127 69 F CA -0.881 57.145 58.000 0.044 0.000 0.975 69 F CB 1.267 40.302 39.000 0.058 0.000 1.146 69 F HN 0.705 nan 8.300 nan 0.000 0.444 70 D N 2.122 122.171 120.400 -0.584 0.000 2.538 70 D HA 0.190 4.830 4.640 0.000 0.000 0.231 70 D C 1.010 176.916 176.300 -0.657 0.000 1.229 70 D CA -0.120 53.581 54.000 -0.499 0.000 0.828 70 D CB 0.172 40.841 40.800 -0.218 0.000 1.035 70 D HN 0.618 nan 8.370 nan 0.000 0.495 71 G N 0.404 108.415 108.800 -1.315 0.000 3.530 71 G HA2 0.337 4.297 3.960 0.000 0.000 0.269 71 G HA3 0.337 4.297 3.960 0.000 0.000 0.269 71 G C -0.160 174.495 174.900 -0.408 0.000 1.314 71 G CA -0.373 44.286 45.100 -0.734 0.000 1.441 71 G HN 0.178 nan 8.290 nan 0.000 0.595 72 V N 0.982 120.704 119.914 -0.320 0.000 2.333 72 V HA 0.204 4.324 4.120 0.000 0.000 0.274 72 V C 0.206 176.262 176.094 -0.064 0.000 1.028 72 V CA -0.864 61.381 62.300 -0.091 0.000 0.851 72 V CB 1.091 32.880 31.823 -0.056 0.000 1.000 72 V HN 0.464 nan 8.190 nan 0.000 0.456 73 E N 6.925 127.113 120.200 -0.020 0.000 2.366 73 E HA 0.195 4.545 4.350 0.000 0.000 0.266 73 E C -2.142 174.450 176.600 -0.013 0.000 1.051 73 E CA -1.767 54.624 56.400 -0.014 0.000 0.884 73 E CB 0.721 30.423 29.700 0.003 0.000 1.006 73 E HN 0.452 nan 8.360 nan 0.000 0.417 74 P HA -0.002 nan 4.420 nan 0.000 0.241 74 P C -1.169 176.134 177.300 0.004 0.000 1.760 74 P CA 0.443 63.541 63.100 -0.003 0.000 1.081 74 P CB -0.422 31.281 31.700 0.005 0.000 1.975 75 N N 0.388 119.085 118.700 -0.005 0.000 4.849 75 N HA -0.012 4.728 4.740 0.000 0.000 0.151 75 N C -3.020 172.483 175.510 -0.012 0.000 0.980 75 N CA -0.597 52.447 53.050 -0.009 0.000 2.084 75 N CB -0.042 38.448 38.487 0.005 0.000 1.566 75 N HN 0.120 nan 8.380 nan 0.000 0.853 76 P HA 0.084 nan 4.420 nan 0.000 0.268 76 P C -0.612 176.684 177.300 -0.006 0.000 1.204 76 P CA 0.238 63.337 63.100 -0.003 0.000 0.768 76 P CB 0.618 32.313 31.700 -0.009 0.000 0.842 77 K N 2.524 122.942 120.400 0.031 0.000 2.123 77 K HA 0.161 4.481 4.320 0.000 0.000 0.248 77 K C 1.063 177.709 176.600 0.076 0.000 0.969 77 K CA -0.523 55.792 56.287 0.046 0.000 0.882 77 K CB 0.727 33.258 32.500 0.052 0.000 1.080 77 K HN 0.422 nan 8.250 nan 0.000 0.441 78 D N 0.155 120.625 120.400 0.117 0.000 2.149 78 D HA -0.191 4.449 4.640 0.000 0.000 0.198 78 D C 1.276 177.638 176.300 0.102 0.000 0.990 78 D CA 1.975 56.071 54.000 0.160 0.000 0.839 78 D CB -0.723 40.199 40.800 0.203 0.000 0.948 78 D HN 0.666 nan 8.370 nan 0.000 0.460 79 T N -1.845 112.758 114.554 0.082 0.000 2.915 79 T HA -0.123 4.227 4.350 0.000 0.000 0.269 79 T C 1.737 176.494 174.700 0.095 0.000 1.071 79 T CA 1.200 63.343 62.100 0.071 0.000 1.132 79 T CB -0.732 68.173 68.868 0.061 0.000 0.878 79 T HN 0.249 nan 8.240 nan 0.000 0.479 80 N N 0.751 119.524 118.700 0.122 0.000 2.120 80 N HA -0.075 4.665 4.740 0.000 0.000 0.188 80 N C 1.836 177.438 175.510 0.153 0.000 1.024 80 N CA 1.261 54.436 53.050 0.208 0.000 0.852 80 N CB -0.256 38.343 38.487 0.187 0.000 1.003 80 N HN 0.210 nan 8.380 nan 0.000 0.424 81 V N 1.359 121.320 119.914 0.078 0.000 2.358 81 V HA -0.195 3.925 4.120 0.000 0.000 0.246 81 V C 2.378 178.439 176.094 -0.056 0.000 1.047 81 V CA 1.412 63.715 62.300 0.004 0.000 1.035 81 V CB -0.498 31.349 31.823 0.040 0.000 0.658 81 V HN 0.277 nan 8.190 nan 0.000 0.452 82 R N 0.033 120.529 120.500 -0.006 0.000 2.080 82 R HA -0.202 4.138 4.340 0.000 0.000 0.236 82 R C 2.110 178.371 176.300 -0.066 0.000 1.137 82 R CA 2.204 58.295 56.100 -0.016 0.000 0.943 82 R CB -0.377 29.935 30.300 0.019 0.000 0.846 82 R HN 0.546 nan 8.270 nan 0.000 0.431 83 D N -1.074 119.286 120.400 -0.066 0.000 2.144 83 D HA -0.095 4.545 4.640 0.000 0.000 0.200 83 D C 1.716 177.744 176.300 -0.453 0.000 0.978 83 D CA 1.445 55.381 54.000 -0.108 0.000 0.833 83 D CB -0.464 40.397 40.800 0.100 0.000 0.961 83 D HN 0.472 nan 8.370 nan 0.000 0.470 84 G N 1.071 109.366 108.800 -0.841 0.000 2.408 84 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 84 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 84 G C 1.618 176.251 174.900 -0.446 0.000 1.150 84 G CA 0.399 44.758 45.100 -1.235 0.000 0.776 84 G HN 0.229 nan 8.290 nan 0.000 0.542 85 L N 1.414 122.490 121.223 -0.245 0.000 2.083 85 L HA 0.156 4.496 4.340 0.000 0.000 0.209 85 L C 3.001 179.874 176.870 0.004 0.000 1.083 85 L CA 2.028 56.818 54.840 -0.083 0.000 0.752 85 L CB -0.670 41.345 42.059 -0.073 0.000 0.899 85 L HN 0.224 nan 8.230 nan 0.000 0.433 86 A N -1.153 121.635 122.820 -0.054 0.000 1.902 86 A HA -0.143 4.177 4.320 0.000 0.000 0.217 86 A C 2.205 179.788 177.584 -0.002 0.000 1.181 86 A CA 2.066 54.094 52.037 -0.015 0.000 0.623 86 A CB -1.015 17.971 19.000 -0.022 0.000 0.818 86 A HN 0.322 nan 8.150 nan 0.000 0.443 87 V N -1.480 118.410 119.914 -0.041 0.000 2.379 87 V HA -0.177 3.943 4.120 0.000 0.000 0.245 87 V C 2.234 178.350 176.094 0.036 0.000 1.044 87 V CA 1.732 64.032 62.300 -0.001 0.000 1.036 87 V CB -1.061 30.765 31.823 0.005 0.000 0.664 87 V HN 0.597 nan 8.190 nan 0.000 0.453 88 F N 1.265 121.162 119.950 -0.089 0.000 2.091 88 F HA -0.230 4.297 4.527 0.000 0.000 0.299 88 F C 2.577 178.357 175.800 -0.034 0.000 1.103 88 F CA 1.990 59.958 58.000 -0.053 0.000 1.228 88 F CB -0.101 38.861 39.000 -0.064 0.000 0.984 88 F HN -0.044 nan 8.300 nan 0.000 0.477 89 R N -0.507 120.072 120.500 0.131 0.000 2.066 89 R HA -0.035 4.305 4.340 0.000 0.000 0.224 89 R C 2.486 178.769 176.300 -0.028 0.000 1.122 89 R CA 1.054 57.182 56.100 0.048 0.000 0.974 89 R CB -0.467 29.897 30.300 0.107 0.000 0.871 89 R HN 0.197 nan 8.270 nan 0.000 0.435 90 R N 1.057 121.552 120.500 -0.009 0.000 2.105 90 R HA -0.123 4.217 4.340 0.000 0.000 0.239 90 R C 0.911 177.188 176.300 -0.038 0.000 1.135 90 R CA 1.366 57.456 56.100 -0.016 0.000 0.967 90 R CB 0.136 30.436 30.300 0.000 0.000 0.861 90 R HN 0.144 nan 8.270 nan 0.000 0.442 91 E N 0.764 120.929 120.200 -0.059 0.000 2.445 91 E HA -0.037 4.313 4.350 0.000 0.000 0.189 91 E C -0.265 176.257 176.600 -0.130 0.000 1.069 91 E CA 0.055 56.410 56.400 -0.074 0.000 0.871 91 E CB 0.356 30.024 29.700 -0.054 0.000 0.991 91 E HN 0.336 nan 8.360 nan 0.000 0.481 92 Q N -0.359 119.343 119.800 -0.163 0.000 2.451 92 Q HA -0.209 4.131 4.340 0.000 0.000 0.305 92 Q C -0.344 175.477 176.000 -0.299 0.000 1.345 92 Q CA 0.273 55.958 55.803 -0.198 0.000 0.854 92 Q CB -2.319 26.349 28.738 -0.116 0.000 1.162 92 Q HN 0.305 nan 8.270 nan 0.000 0.440 93 C N -0.380 118.603 119.300 -0.528 0.000 2.656 93 C HA 0.102 4.562 4.460 0.000 0.000 0.391 93 C C 1.712 176.295 174.990 -0.680 0.000 1.300 93 C CA 0.098 58.742 59.018 -0.624 0.000 2.302 93 C CB 0.926 28.229 27.740 -0.728 0.000 2.655 93 C HN 0.597 nan 8.230 nan 0.000 0.656 94 D N -0.684 119.531 120.400 -0.309 0.000 2.504 94 D HA 0.328 4.968 4.640 0.000 0.000 0.276 94 D C -0.078 176.264 176.300 0.071 0.000 1.073 94 D CA 0.222 54.163 54.000 -0.097 0.000 0.905 94 D CB 0.349 41.114 40.800 -0.058 0.000 1.350 94 D HN 0.566 nan 8.370 nan 0.000 0.496 95 I N 0.381 121.011 120.570 0.099 0.000 2.969 95 I HA 0.408 4.578 4.170 0.000 0.000 0.307 95 I C -1.452 174.794 176.117 0.215 0.000 1.149 95 I CA -0.989 60.403 61.300 0.154 0.000 1.008 95 I CB 2.408 40.457 38.000 0.081 0.000 1.232 95 I HN -0.263 nan 8.210 nan 0.000 0.435 96 I N 6.433 127.117 120.570 0.190 0.000 2.389 96 I HA 0.373 4.543 4.170 0.000 0.000 0.288 96 I C -0.987 175.205 176.117 0.124 0.000 0.999 96 I CA -0.800 60.606 61.300 0.176 0.000 1.129 96 I CB 1.787 39.866 38.000 0.132 0.000 1.288 96 I HN 0.161 nan 8.210 nan 0.000 0.444 97 V N 4.923 124.913 119.914 0.127 0.000 2.334 97 V HA 0.300 4.420 4.120 0.000 0.000 0.281 97 V C 0.293 176.468 176.094 0.134 0.000 1.016 97 V CA -0.596 61.773 62.300 0.115 0.000 0.832 97 V CB 1.494 33.377 31.823 0.100 0.000 0.999 97 V HN 0.822 nan 8.190 nan 0.000 0.439 98 T N 2.163 116.811 114.554 0.156 0.000 2.806 98 T HA 0.663 5.013 4.350 0.000 0.000 0.290 98 T C -0.418 174.407 174.700 0.208 0.000 0.966 98 T CA -0.664 61.554 62.100 0.197 0.000 1.060 98 T CB 1.640 70.688 68.868 0.299 0.000 0.927 98 T HN 0.788 nan 8.240 nan 0.000 0.485 99 V N 1.759 121.756 119.914 0.139 0.000 2.482 99 V HA 0.872 4.992 4.120 0.000 0.000 0.295 99 V C -0.004 176.111 176.094 0.035 0.000 1.026 99 V CA 0.769 63.142 62.300 0.121 0.000 0.856 99 V CB 0.725 32.612 31.823 0.105 0.000 1.001 99 V HN 1.620 nan 8.190 nan 0.000 0.424 100 G N 4.041 112.854 108.800 0.022 0.000 2.373 100 G HA2 0.479 4.439 3.960 0.000 0.000 0.250 100 G HA3 0.479 4.439 3.960 0.000 0.000 0.250 100 G C 0.118 174.933 174.900 -0.141 0.000 1.304 100 G CA 0.094 45.154 45.100 -0.067 0.000 0.948 100 G HN 1.533 nan 8.290 nan 0.000 0.474 101 G N -0.892 107.811 108.800 -0.161 0.000 2.531 101 G HA2 0.541 4.501 3.960 0.000 0.000 0.253 101 G HA3 0.541 4.501 3.960 0.000 0.000 0.253 101 G C 1.522 176.239 174.900 -0.306 0.000 1.439 101 G CA 0.756 45.794 45.100 -0.103 0.000 1.056 101 G HN 1.725 nan 8.290 nan 0.000 0.555 102 G N -0.373 108.403 108.800 -0.040 0.000 2.446 102 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 102 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 102 G C 2.104 176.968 174.900 -0.060 0.000 1.168 102 G CA 1.718 46.840 45.100 0.036 0.000 0.771 102 G HN 0.523 nan 8.290 nan 0.000 0.551 103 S N 1.784 117.438 115.700 -0.077 0.000 2.369 103 S HA -0.120 4.350 4.470 0.000 0.000 0.225 103 S C 0.323 174.883 174.600 -0.066 0.000 1.043 103 S CA 1.943 60.108 58.200 -0.059 0.000 1.074 103 S CB -0.961 62.211 63.200 -0.046 0.000 0.962 103 S HN 0.316 nan 8.310 nan 0.000 0.433 104 P HA -0.096 nan 4.420 nan 0.000 0.216 104 P C 0.736 178.025 177.300 -0.019 0.000 1.150 104 P CA 1.311 64.354 63.100 -0.094 0.000 0.837 104 P CB -0.122 31.479 31.700 -0.166 0.000 0.786 105 H N -1.437 117.662 119.070 0.049 0.000 2.363 105 H HA -0.075 4.481 4.556 0.000 0.000 0.301 105 H C 1.625 176.970 175.328 0.028 0.000 1.074 105 H CA 0.856 56.929 56.048 0.043 0.000 1.354 105 H CB -0.345 29.446 29.762 0.048 0.000 1.397 105 H HN 0.095 nan 8.280 nan 0.000 0.516 106 D N 0.230 120.702 120.400 0.121 0.000 2.097 106 D HA -0.165 4.475 4.640 0.000 0.000 0.197 106 D C 2.264 178.584 176.300 0.033 0.000 0.984 106 D CA 0.834 54.866 54.000 0.053 0.000 0.826 106 D CB -0.754 40.050 40.800 0.008 0.000 0.973 106 D HN 0.322 nan 8.370 nan 0.000 0.460 107 C N 0.802 120.128 119.300 0.043 0.000 2.425 107 C HA 0.001 4.461 4.460 0.000 0.000 0.277 107 C C 2.808 177.836 174.990 0.063 0.000 1.280 107 C CA 1.418 60.473 59.018 0.062 0.000 1.744 107 C CB -1.182 26.625 27.740 0.110 0.000 1.989 107 C HN 0.418 nan 8.230 nan 0.000 0.491 108 G N -0.047 108.801 108.800 0.080 0.000 2.402 108 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 108 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 108 G C 1.800 176.707 174.900 0.013 0.000 1.162 108 G CA 0.680 45.821 45.100 0.067 0.000 0.777 108 G HN 0.655 nan 8.290 nan 0.000 0.539 109 K N 0.192 120.603 120.400 0.019 0.000 2.057 109 K HA -0.014 4.306 4.320 0.000 0.000 0.206 109 K C 2.773 179.349 176.600 -0.040 0.000 1.050 109 K CA 0.868 57.143 56.287 -0.019 0.000 0.935 109 K CB -0.429 32.066 32.500 -0.008 0.000 0.715 109 K HN 0.253 nan 8.250 nan 0.000 0.439 110 G N 1.823 110.612 108.800 -0.017 0.000 2.491 110 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 110 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 110 G C 1.520 176.394 174.900 -0.042 0.000 1.180 110 G CA 1.017 46.114 45.100 -0.006 0.000 0.774 110 G HN 0.154 nan 8.290 nan 0.000 0.562 111 I N 1.432 121.958 120.570 -0.074 0.000 2.248 111 I HA -0.149 4.021 4.170 0.000 0.000 0.248 111 I C 3.045 178.996 176.117 -0.276 0.000 1.107 111 I CA 1.086 62.285 61.300 -0.169 0.000 1.373 111 I CB -0.403 37.492 38.000 -0.175 0.000 1.055 111 I HN 0.264 nan 8.210 nan 0.000 0.418 112 G N 0.977 109.645 108.800 -0.220 0.000 2.418 112 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 112 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 112 G C 1.673 176.477 174.900 -0.160 0.000 1.158 112 G CA 0.695 45.655 45.100 -0.233 0.000 0.771 112 G HN 0.335 nan 8.290 nan 0.000 0.545 113 I N 1.356 121.864 120.570 -0.103 0.000 2.202 113 I HA -0.121 4.049 4.170 0.000 0.000 0.242 113 I C 3.245 179.371 176.117 0.015 0.000 1.091 113 I CA 1.027 62.292 61.300 -0.057 0.000 1.368 113 I CB -0.179 37.739 38.000 -0.136 0.000 1.058 113 I HN 0.226 nan 8.210 nan 0.000 0.410 114 A N 0.607 123.413 122.820 -0.024 0.000 2.015 114 A HA -0.045 4.275 4.320 0.000 0.000 0.219 114 A C 2.435 180.000 177.584 -0.032 0.000 1.163 114 A CA 1.524 53.567 52.037 0.010 0.000 0.646 114 A CB -0.671 18.331 19.000 0.004 0.000 0.806 114 A HN 0.424 nan 8.150 nan 0.000 0.448 115 A N -0.619 122.120 122.820 -0.136 0.000 2.168 115 A HA 0.078 4.398 4.320 0.000 0.000 0.215 115 A C 1.963 179.495 177.584 -0.086 0.000 1.152 115 A CA 1.989 53.931 52.037 -0.160 0.000 0.716 115 A CB -0.582 18.143 19.000 -0.460 0.000 0.794 115 A HN 0.727 nan 8.150 nan 0.000 0.465 116 T N -4.793 109.712 114.554 -0.081 0.000 3.016 116 T HA 0.324 4.674 4.350 0.000 0.000 0.271 116 T C 0.108 174.569 174.700 -0.399 0.000 0.968 116 T CA -0.110 61.875 62.100 -0.191 0.000 0.891 116 T CB -0.096 68.639 68.868 -0.222 0.000 1.149 116 T HN 0.405 nan 8.240 nan 0.000 0.524 117 H N 0.943 119.935 119.070 -0.129 0.000 2.690 117 H HA 0.649 5.205 4.556 0.000 0.000 0.368 117 H C -0.677 174.682 175.328 0.052 0.000 1.150 117 H CA -0.920 55.041 56.048 -0.144 0.000 1.174 117 H CB 1.377 30.818 29.762 -0.535 0.000 1.684 117 H HN 0.061 nan 8.280 nan 0.000 0.538 118 E N 1.276 121.628 120.200 0.254 0.000 2.729 118 E HA 0.058 4.408 4.350 0.000 0.000 0.246 118 E C 0.358 177.110 176.600 0.255 0.000 0.984 118 E CA 0.332 56.865 56.400 0.222 0.000 0.951 118 E CB 0.117 29.938 29.700 0.202 0.000 0.914 118 E HN 0.788 nan 8.360 nan 0.000 0.509 119 G N 4.583 113.470 108.800 0.146 0.000 2.187 119 G HA2 0.117 4.077 3.960 0.000 0.000 0.239 119 G HA3 0.117 4.077 3.960 0.000 0.000 0.239 119 G C -0.370 174.589 174.900 0.097 0.000 1.200 119 G CA 0.653 45.824 45.100 0.119 0.000 0.888 119 G HN 0.875 nan 8.290 nan 0.000 0.482 120 D N 0.797 121.263 120.400 0.109 0.000 2.787 120 D HA -0.137 4.503 4.640 0.000 0.000 0.144 120 D C 1.377 177.704 176.300 0.045 0.000 1.103 120 D CA 0.412 54.444 54.000 0.053 0.000 0.901 120 D CB -1.305 39.495 40.800 -0.000 0.000 0.610 120 D HN 1.089 nan 8.370 nan 0.000 0.408 121 L N -0.175 121.124 121.223 0.128 0.000 3.550 121 L HA -0.451 3.889 4.340 0.000 0.000 0.078 121 L C 1.837 178.685 176.870 -0.037 0.000 4.128 121 L CA 2.226 57.154 54.840 0.146 0.000 0.980 121 L CB -1.640 40.508 42.059 0.148 0.000 3.345 121 L HN 0.452 nan 8.230 nan 0.000 0.642 122 Y N 1.061 121.049 120.300 -0.520 0.000 2.348 122 Y HA -0.262 4.288 4.550 0.000 0.000 0.285 122 Y C 2.937 178.590 175.900 -0.412 0.000 1.173 122 Y CA 2.023 59.688 58.100 -0.725 0.000 1.263 122 Y CB -0.692 37.422 38.460 -0.576 0.000 0.974 122 Y HN 0.509 nan 8.280 nan 0.000 0.547 123 Q N -1.272 118.321 119.800 -0.344 0.000 2.096 123 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 123 Q C 0.888 176.558 176.000 -0.550 0.000 0.982 123 Q CA 1.975 57.450 55.803 -0.547 0.000 0.850 123 Q CB -0.250 28.010 28.738 -0.798 0.000 0.901 123 Q HN 0.612 nan 8.270 nan 0.000 0.422 124 Y N -0.702 119.548 120.300 -0.083 0.000 2.493 124 Y HA 0.401 4.951 4.550 0.000 0.000 0.275 124 Y C 0.336 176.226 175.900 -0.015 0.000 1.183 124 Y CA -0.248 57.817 58.100 -0.059 0.000 1.258 124 Y CB -0.074 38.336 38.460 -0.085 0.000 1.108 124 Y HN 0.033 nan 8.280 nan 0.000 0.521 125 A N 0.922 123.780 122.820 0.063 0.000 2.511 125 A HA 0.517 4.837 4.320 0.000 0.000 0.242 125 A C 1.065 178.685 177.584 0.060 0.000 1.069 125 A CA 1.011 53.123 52.037 0.124 0.000 0.763 125 A CB -0.647 18.405 19.000 0.086 0.000 1.001 125 A HN 0.678 nan 8.150 nan 0.000 0.498 126 G N 0.546 109.405 108.800 0.099 0.000 2.353 126 G HA2 0.384 4.344 3.960 0.000 0.000 0.615 126 G HA3 0.384 4.344 3.960 0.000 0.000 0.615 126 G C -0.485 174.464 174.900 0.082 0.000 1.280 126 G CA -0.380 44.762 45.100 0.070 0.000 1.000 126 G HN 2.022 nan 8.290 nan 0.000 0.516 127 I N -2.357 118.254 120.570 0.068 0.000 2.519 127 I HA 0.747 4.917 4.170 0.000 0.000 0.287 127 I C 0.664 176.823 176.117 0.070 0.000 1.047 127 I CA -0.427 60.917 61.300 0.073 0.000 1.381 127 I CB 1.209 39.248 38.000 0.066 0.000 1.417 127 I HN 0.872 nan 8.210 nan 0.000 0.540 128 E N 2.743 122.991 120.200 0.080 0.000 2.173 128 E HA -0.229 4.121 4.350 0.000 0.000 0.160 128 E C 0.334 176.983 176.600 0.083 0.000 1.581 128 E CA 1.152 57.612 56.400 0.099 0.000 0.618 128 E CB -0.637 29.140 29.700 0.128 0.000 1.049 128 E HN 0.958 nan 8.360 nan 0.000 0.311 129 T N -1.704 112.883 114.554 0.056 0.000 3.040 129 T HA 0.322 4.672 4.350 0.000 0.000 0.266 129 T C 0.172 174.878 174.700 0.011 0.000 1.005 129 T CA -0.589 61.554 62.100 0.071 0.000 0.906 129 T CB 0.336 69.276 68.868 0.119 0.000 1.082 129 T HN 0.060 nan 8.240 nan 0.000 0.531 130 L N 2.580 123.754 121.223 -0.080 0.000 2.275 130 L HA 0.503 4.843 4.340 0.000 0.000 0.288 130 L C 1.289 178.186 176.870 0.045 0.000 1.046 130 L CA 0.068 54.785 54.840 -0.203 0.000 0.805 130 L CB 1.516 43.350 42.059 -0.374 0.000 1.193 130 L HN 0.143 nan 8.230 nan 0.000 0.426 131 T N 0.206 114.878 114.554 0.197 0.000 3.044 131 T HA 0.206 4.556 4.350 0.000 0.000 0.255 131 T C 0.620 175.357 174.700 0.061 0.000 1.073 131 T CA 0.257 62.432 62.100 0.125 0.000 1.125 131 T CB -0.006 68.915 68.868 0.088 0.000 0.908 131 T HN 0.405 nan 8.240 nan 0.000 0.480 132 N N 1.961 120.688 118.700 0.045 0.000 2.319 132 N HA 0.400 5.140 4.740 0.000 0.000 0.305 132 N C -3.028 172.403 175.510 -0.132 0.000 1.103 132 N CA -2.011 50.939 53.050 -0.166 0.000 0.815 132 N CB 1.561 39.766 38.487 -0.471 0.000 1.288 132 N HN 0.055 nan 8.380 nan 0.000 0.493 133 P HA 0.177 nan 4.420 nan 0.000 0.275 133 P C -0.017 177.206 177.300 -0.128 0.000 1.228 133 P CA -0.145 62.852 63.100 -0.172 0.000 0.786 133 P CB 0.957 32.583 31.700 -0.123 0.000 0.927 134 L N 3.488 124.635 121.223 -0.128 0.000 2.475 134 L HA 0.330 4.670 4.340 0.000 0.000 0.253 134 L C -1.765 175.066 176.870 -0.066 0.000 1.198 134 L CA -2.037 52.745 54.840 -0.095 0.000 0.814 134 L CB -0.703 41.291 42.059 -0.107 0.000 1.134 134 L HN 0.221 nan 8.230 nan 0.000 0.478 135 P HA 0.098 nan 4.420 nan 0.000 0.269 135 P C -2.477 174.835 177.300 0.020 0.000 1.215 135 P CA -0.938 62.178 63.100 0.027 0.000 0.780 135 P CB -0.351 31.409 31.700 0.099 0.000 0.898 136 P HA 0.064 nan 4.420 nan 0.000 0.262 136 P C -0.515 176.812 177.300 0.045 0.000 1.182 136 P CA 0.921 64.042 63.100 0.033 0.000 0.761 136 P CB 0.294 32.019 31.700 0.043 0.000 0.795 137 I N 3.180 123.767 120.570 0.028 0.000 2.436 137 I HA 0.257 4.427 4.170 0.000 0.000 0.289 137 I C -0.159 175.983 176.117 0.040 0.000 1.010 137 I CA -1.084 60.237 61.300 0.036 0.000 1.098 137 I CB 2.196 40.204 38.000 0.013 0.000 1.266 137 I HN -0.013 nan 8.210 nan 0.000 0.434 138 V N 5.641 125.589 119.914 0.058 0.000 2.384 138 V HA 0.578 4.698 4.120 0.000 0.000 0.287 138 V C 0.278 176.411 176.094 0.065 0.000 1.020 138 V CA -0.547 61.788 62.300 0.059 0.000 0.850 138 V CB 1.492 33.352 31.823 0.062 0.000 0.987 138 V HN 0.811 nan 8.190 nan 0.000 0.436 139 A N 4.816 127.658 122.820 0.036 0.000 2.256 139 A HA 0.675 4.995 4.320 0.000 0.000 0.317 139 A C -0.346 177.258 177.584 0.033 0.000 1.318 139 A CA -0.474 51.566 52.037 0.006 0.000 0.894 139 A CB 1.189 20.088 19.000 -0.168 0.000 1.165 139 A HN 1.170 nan 8.150 nan 0.000 0.525 140 V N 4.615 124.609 119.914 0.132 0.000 2.318 140 V HA 0.347 4.467 4.120 0.000 0.000 0.271 140 V C -0.118 176.125 176.094 0.249 0.000 1.030 140 V CA -0.738 61.652 62.300 0.150 0.000 0.844 140 V CB 0.852 32.749 31.823 0.123 0.000 1.015 140 V HN 0.859 nan 8.190 nan 0.000 0.460 141 N N 4.173 122.995 118.700 0.204 0.000 2.455 141 N HA 0.285 5.025 4.740 0.000 0.000 0.280 141 N C 0.153 175.776 175.510 0.189 0.000 1.055 141 N CA -0.182 53.033 53.050 0.276 0.000 0.961 141 N CB 2.039 40.634 38.487 0.180 0.000 1.121 141 N HN 0.728 nan 8.380 nan 0.000 0.476 142 T N 1.443 116.100 114.554 0.172 0.000 3.084 142 T HA 0.161 4.511 4.350 0.000 0.000 0.270 142 T C -0.463 174.289 174.700 0.086 0.000 1.008 142 T CA 0.233 62.395 62.100 0.104 0.000 0.900 142 T CB 0.250 69.163 68.868 0.075 0.000 1.084 142 T HN 0.445 nan 8.240 nan 0.000 0.538 143 T N 1.910 116.531 114.554 0.112 0.000 2.991 143 T HA 0.557 4.907 4.350 0.000 0.000 0.303 143 T C -0.530 174.236 174.700 0.110 0.000 1.015 143 T CA -0.532 61.627 62.100 0.097 0.000 1.007 143 T CB 1.479 70.405 68.868 0.096 0.000 1.034 143 T HN 0.041 nan 8.240 nan 0.000 0.446 144 A N 2.517 125.386 122.820 0.081 0.000 3.091 144 A HA 0.638 4.958 4.320 0.000 0.000 0.264 144 A C 1.193 178.836 177.584 0.099 0.000 1.673 144 A CA 0.300 52.385 52.037 0.080 0.000 1.362 144 A CB -0.811 18.214 19.000 0.041 0.000 1.137 144 A HN 1.016 nan 8.150 nan 0.000 0.617 145 G N -0.409 108.479 108.800 0.148 0.000 3.320 145 G HA2 0.081 4.041 3.960 0.000 0.000 0.180 145 G HA3 0.081 4.041 3.960 0.000 0.000 0.180 145 G C 1.320 176.406 174.900 0.309 0.000 1.267 145 G CA 0.967 46.170 45.100 0.172 0.000 0.822 145 G HN 0.712 nan 8.290 nan 0.000 0.681 146 T N -1.433 113.315 114.554 0.324 0.000 2.976 146 T HA 0.399 4.749 4.350 0.000 0.000 0.257 146 T C 1.843 176.792 174.700 0.416 0.000 1.051 146 T CA 1.762 64.114 62.100 0.421 0.000 1.141 146 T CB -0.089 68.951 68.868 0.285 0.000 0.881 146 T HN 1.844 nan 8.240 nan 0.000 0.461 147 A N 0.600 123.603 122.820 0.305 0.000 2.860 147 A HA -0.199 4.121 4.320 0.000 0.000 0.267 147 A C 1.663 179.318 177.584 0.119 0.000 1.421 147 A CA 1.056 53.212 52.037 0.197 0.000 0.831 147 A CB -2.604 16.520 19.000 0.207 0.000 1.041 147 A HN 0.573 nan 8.150 nan 0.000 0.623 148 S N 0.203 116.009 115.700 0.178 0.000 2.447 148 S HA -0.120 4.350 4.470 0.000 0.000 0.233 148 S C 1.789 176.359 174.600 -0.051 0.000 1.006 148 S CA 1.109 59.387 58.200 0.129 0.000 0.957 148 S CB -0.205 63.154 63.200 0.265 0.000 0.773 148 S HN 0.977 nan 8.310 nan 0.000 0.507 149 E N 0.745 120.819 120.200 -0.211 0.000 2.516 149 E HA 0.011 4.361 4.350 0.000 0.000 0.199 149 E C 1.041 177.557 176.600 -0.139 0.000 1.069 149 E CA 0.434 56.650 56.400 -0.306 0.000 0.876 149 E CB -0.037 29.428 29.700 -0.391 0.000 0.843 149 E HN 0.374 nan 8.360 nan 0.000 0.530 150 V N 0.508 120.354 119.914 -0.114 0.000 3.337 150 V HA 0.126 4.246 4.120 0.000 0.000 0.307 150 V C -0.085 175.899 176.094 -0.184 0.000 1.505 150 V CA 0.177 62.404 62.300 -0.122 0.000 1.072 150 V CB 0.976 32.737 31.823 -0.102 0.000 0.929 150 V HN 0.113 nan 8.190 nan 0.000 0.455 151 T N 1.184 115.639 114.554 -0.166 0.000 2.895 151 T HA 0.300 4.650 4.350 0.000 0.000 0.283 151 T C 1.084 175.658 174.700 -0.211 0.000 1.014 151 T CA -0.561 61.413 62.100 -0.210 0.000 1.037 151 T CB 1.529 70.354 68.868 -0.071 0.000 1.006 151 T HN 0.411 nan 8.240 nan 0.000 0.468 152 R N 1.771 122.043 120.500 -0.379 0.000 2.310 152 R HA 0.074 4.414 4.340 0.000 0.000 0.202 152 R C -0.498 175.601 176.300 -0.334 0.000 0.933 152 R CA 0.306 56.194 56.100 -0.353 0.000 1.054 152 R CB -0.270 29.808 30.300 -0.370 0.000 0.985 152 R HN 0.634 nan 8.270 nan 0.000 0.489 153 H N -0.111 118.944 119.070 -0.025 0.000 2.472 153 H HA 0.328 4.884 4.556 0.000 0.000 0.335 153 H C -0.784 174.539 175.328 -0.009 0.000 1.136 153 H CA -0.553 55.496 56.048 0.002 0.000 1.264 153 H CB 1.759 31.545 29.762 0.040 0.000 1.486 153 H HN 0.110 nan 8.280 nan 0.000 0.517 154 C N 4.370 123.734 119.300 0.105 0.000 2.407 154 C HA 0.510 4.970 4.460 0.000 0.000 0.328 154 C C -0.584 174.380 174.990 -0.043 0.000 1.137 154 C CA -0.613 58.421 59.018 0.026 0.000 1.390 154 C CB -0.710 27.029 27.740 -0.002 0.000 1.989 154 C HN 0.730 nan 8.230 nan 0.000 0.432 155 V N 8.935 128.798 119.914 -0.084 0.000 2.328 155 V HA 0.692 4.812 4.120 0.000 0.000 0.278 155 V C -1.157 174.759 176.094 -0.297 0.000 1.021 155 V CA -0.199 61.977 62.300 -0.206 0.000 0.838 155 V CB 0.957 32.684 31.823 -0.160 0.000 0.999 155 V HN 0.771 nan 8.190 nan 0.000 0.447 156 L N 4.819 125.692 121.223 -0.583 0.000 2.303 156 L HA 0.685 5.025 4.340 0.000 0.000 0.266 156 L C 0.549 177.107 176.870 -0.521 0.000 1.011 156 L CA -0.337 54.183 54.840 -0.535 0.000 0.818 156 L CB 1.863 43.600 42.059 -0.537 0.000 1.326 156 L HN 0.598 nan 8.230 nan 0.000 0.435 157 T N 1.427 115.865 114.554 -0.193 0.000 2.767 157 T HA 0.235 4.585 4.350 0.000 0.000 0.284 157 T C 0.261 175.040 174.700 0.131 0.000 0.973 157 T CA -0.438 61.643 62.100 -0.031 0.000 0.996 157 T CB 0.547 69.406 68.868 -0.015 0.000 0.927 157 T HN 0.393 nan 8.240 nan 0.000 0.456 158 N N 2.494 121.327 118.700 0.222 0.000 2.405 158 N HA 0.035 4.775 4.740 0.000 0.000 0.260 158 N C 1.001 176.509 175.510 -0.004 0.000 1.152 158 N CA 0.130 53.238 53.050 0.097 0.000 0.948 158 N CB 1.107 39.487 38.487 -0.178 0.000 1.111 158 N HN 0.458 nan 8.380 nan 0.000 0.485 159 T N 2.875 117.428 114.554 -0.001 0.000 2.867 159 T HA -0.146 4.204 4.350 0.000 0.000 0.268 159 T C 1.477 176.157 174.700 -0.033 0.000 1.057 159 T CA 1.079 63.174 62.100 -0.008 0.000 1.136 159 T CB 0.038 68.911 68.868 0.008 0.000 0.874 159 T HN 0.671 nan 8.240 nan 0.000 0.466 160 E N 0.747 120.906 120.200 -0.068 0.000 2.110 160 E HA -0.142 4.208 4.350 0.000 0.000 0.193 160 E C 2.045 178.606 176.600 -0.066 0.000 0.988 160 E CA 1.606 57.964 56.400 -0.071 0.000 0.804 160 E CB 0.101 29.743 29.700 -0.097 0.000 0.745 160 E HN 0.632 nan 8.360 nan 0.000 0.458 161 T N -4.279 110.222 114.554 -0.088 0.000 3.001 161 T HA 0.307 4.657 4.350 0.000 0.000 0.251 161 T C 1.325 176.012 174.700 -0.022 0.000 1.040 161 T CA 0.845 62.910 62.100 -0.057 0.000 0.985 161 T CB 0.646 69.465 68.868 -0.081 0.000 1.011 161 T HN 0.306 nan 8.240 nan 0.000 0.509 162 K N -0.609 119.780 120.400 -0.019 0.000 3.610 162 K HA -0.050 4.270 4.320 0.000 0.000 0.283 162 K C 0.920 177.532 176.600 0.021 0.000 1.210 162 K CA 1.543 57.832 56.287 0.003 0.000 1.026 162 K CB -2.774 29.730 32.500 0.006 0.000 1.295 162 K HN 1.725 nan 8.250 nan 0.000 0.468 163 V N 1.100 121.029 119.914 0.025 0.000 3.051 163 V HA 0.586 4.706 4.120 0.000 0.000 0.306 163 V C 0.712 176.860 176.094 0.090 0.000 1.083 163 V CA 0.228 62.565 62.300 0.061 0.000 1.104 163 V CB 0.608 32.480 31.823 0.081 0.000 1.027 163 V HN 0.499 nan 8.190 nan 0.000 0.483 164 K N 2.867 123.319 120.400 0.087 0.000 2.118 164 K HA 0.726 5.046 4.320 0.000 0.000 0.267 164 K C -0.986 175.731 176.600 0.195 0.000 0.991 164 K CA -0.068 56.253 56.287 0.057 0.000 0.916 164 K CB 1.430 33.895 32.500 -0.057 0.000 1.041 164 K HN 0.731 nan 8.250 nan 0.000 0.455 165 F N -1.287 118.698 119.950 0.059 0.000 2.588 165 F HA 0.675 5.202 4.527 0.000 0.000 0.314 165 F C -1.078 174.771 175.800 0.082 0.000 1.069 165 F CA -1.286 56.786 58.000 0.120 0.000 0.931 165 F CB 0.926 40.085 39.000 0.264 0.000 1.260 165 F HN 0.060 nan 8.300 nan 0.000 0.465 166 V N 3.298 123.338 119.914 0.209 0.000 2.588 166 V HA 0.473 4.593 4.120 0.000 0.000 0.304 166 V C -0.373 175.835 176.094 0.190 0.000 1.042 166 V CA -0.753 61.608 62.300 0.102 0.000 0.877 166 V CB 1.701 33.576 31.823 0.087 0.000 0.996 166 V HN 0.759 nan 8.190 nan 0.000 0.425 167 I N 4.534 125.192 120.570 0.147 0.000 2.330 167 I HA 0.428 4.598 4.170 0.000 0.000 0.289 167 I C -0.595 175.581 176.117 0.099 0.000 1.001 167 I CA -0.633 60.749 61.300 0.136 0.000 1.193 167 I CB 1.798 39.871 38.000 0.122 0.000 1.345 167 I HN 0.318 nan 8.210 nan 0.000 0.461 168 V N 5.305 125.279 119.914 0.100 0.000 2.328 168 V HA 0.536 4.656 4.120 0.000 0.000 0.278 168 V C -0.056 176.052 176.094 0.022 0.000 1.021 168 V CA -0.211 62.136 62.300 0.077 0.000 0.838 168 V CB 1.181 33.092 31.823 0.148 0.000 0.999 168 V HN 0.768 nan 8.190 nan 0.000 0.447 169 S N 4.543 120.222 115.700 -0.034 0.000 2.535 169 S HA 0.336 4.806 4.470 0.000 0.000 0.272 169 S C 0.274 174.858 174.600 -0.027 0.000 1.149 169 S CA -0.696 57.492 58.200 -0.021 0.000 0.888 169 S CB 1.260 64.391 63.200 -0.115 0.000 1.110 169 S HN 0.834 nan 8.310 nan 0.000 0.463 170 W N 4.825 126.080 121.300 -0.075 0.000 2.468 170 W HA -0.009 4.651 4.660 0.000 0.000 0.262 170 W C 0.778 177.261 176.519 -0.059 0.000 1.241 170 W CA 0.549 57.850 57.345 -0.073 0.000 1.232 170 W CB -0.643 28.788 29.460 -0.050 0.000 1.124 170 W HN 0.679 nan 8.180 nan 0.000 0.597 171 R N 0.832 120.877 120.500 -0.758 0.000 2.236 171 R HA -0.008 4.332 4.340 0.000 0.000 0.208 171 R C 1.588 177.682 176.300 -0.344 0.000 1.036 171 R CA 1.157 56.818 56.100 -0.732 0.000 1.001 171 R CB -0.377 29.466 30.300 -0.761 0.000 0.896 171 R HN 0.337 nan 8.270 nan 0.000 0.464 172 N N -0.190 118.368 118.700 -0.236 0.000 2.467 172 N HA -0.031 4.709 4.740 0.000 0.000 0.184 172 N C -0.572 174.868 175.510 -0.116 0.000 1.106 172 N CA -0.215 52.745 53.050 -0.150 0.000 0.892 172 N CB 0.239 38.656 38.487 -0.118 0.000 0.969 172 N HN -0.064 nan 8.380 nan 0.000 0.454 173 L N 2.335 123.491 121.223 -0.112 0.000 2.534 173 L HA 0.148 4.488 4.340 0.000 0.000 0.271 173 L C -1.874 174.957 176.870 -0.064 0.000 1.178 173 L CA -1.785 53.008 54.840 -0.077 0.000 0.907 173 L CB -0.227 41.813 42.059 -0.031 0.000 1.164 173 L HN -0.096 nan 8.230 nan 0.000 0.482 174 P HA 0.076 nan 4.420 nan 0.000 0.267 174 P C 0.588 177.880 177.300 -0.012 0.000 1.201 174 P CA 0.071 63.151 63.100 -0.033 0.000 0.775 174 P CB 0.572 32.248 31.700 -0.039 0.000 0.854 175 S N -0.253 115.449 115.700 0.003 0.000 2.368 175 S HA -0.011 4.459 4.470 0.000 0.000 0.225 175 S C 0.779 175.403 174.600 0.039 0.000 1.030 175 S CA 0.922 59.135 58.200 0.022 0.000 0.999 175 S CB -0.057 63.161 63.200 0.031 0.000 0.844 175 S HN 0.302 nan 8.310 nan 0.000 0.459 176 V N 1.423 121.368 119.914 0.051 0.000 2.808 176 V HA 0.513 4.633 4.120 0.000 0.000 0.308 176 V C -0.535 175.604 176.094 0.076 0.000 1.099 176 V CA -0.885 61.469 62.300 0.089 0.000 0.920 176 V CB 2.177 34.086 31.823 0.144 0.000 1.014 176 V HN 0.358 nan 8.190 nan 0.000 0.425 177 S N 5.088 120.842 115.700 0.089 0.000 2.549 177 S HA 0.873 5.343 4.470 0.000 0.000 0.297 177 S C -0.897 173.807 174.600 0.173 0.000 1.115 177 S CA -0.615 57.634 58.200 0.082 0.000 1.059 177 S CB 1.582 64.810 63.200 0.047 0.000 1.046 177 S HN 0.540 nan 8.310 nan 0.000 0.506 178 I N 2.498 123.159 120.570 0.151 0.000 2.478 178 I HA 0.377 4.547 4.170 0.000 0.000 0.287 178 I C -0.864 175.361 176.117 0.179 0.000 1.042 178 I CA -0.610 60.806 61.300 0.192 0.000 1.067 178 I CB 2.046 40.121 38.000 0.125 0.000 1.233 178 I HN 0.637 nan 8.210 nan 0.000 0.431 179 N N 4.776 123.621 118.700 0.242 0.000 2.776 179 N HA 0.179 4.919 4.740 0.000 0.000 0.245 179 N C -1.362 174.271 175.510 0.205 0.000 1.121 179 N CA -0.400 52.783 53.050 0.222 0.000 0.852 179 N CB 1.474 40.117 38.487 0.260 0.000 1.142 179 N HN 0.515 nan 8.380 nan 0.000 0.514 180 D N 2.463 122.942 120.400 0.132 0.000 2.412 180 D HA 0.250 4.890 4.640 0.000 0.000 0.224 180 D C -1.402 174.930 176.300 0.053 0.000 1.093 180 D CA -2.115 51.942 54.000 0.095 0.000 0.850 180 D CB 1.778 42.622 40.800 0.073 0.000 1.046 180 D HN 0.190 nan 8.370 nan 0.000 0.507 181 P HA -0.144 nan 4.420 nan 0.000 0.220 181 P C 1.634 178.928 177.300 -0.009 0.000 1.148 181 P CA 0.196 63.278 63.100 -0.030 0.000 0.803 181 P CB 0.569 32.206 31.700 -0.104 0.000 0.782 182 L N -1.185 120.042 121.223 0.007 0.000 2.187 182 L HA -0.130 4.210 4.340 0.000 0.000 0.213 182 L C 2.268 179.151 176.870 0.022 0.000 1.100 182 L CA 1.475 56.323 54.840 0.013 0.000 0.765 182 L CB -1.682 40.390 42.059 0.023 0.000 0.904 182 L HN -0.041 nan 8.230 nan 0.000 0.437 183 L N -1.748 119.494 121.223 0.033 0.000 2.492 183 L HA 0.017 4.357 4.340 0.000 0.000 0.223 183 L C 1.977 178.868 176.870 0.034 0.000 1.132 183 L CA 1.178 56.042 54.840 0.041 0.000 0.850 183 L CB -0.488 41.606 42.059 0.059 0.000 0.966 183 L HN 0.286 nan 8.230 nan 0.000 0.454 184 M N -2.222 117.393 119.600 0.025 0.000 2.441 184 M HA 0.085 4.565 4.480 0.000 0.000 0.244 184 M C 1.858 178.164 176.300 0.011 0.000 1.122 184 M CA 0.346 55.659 55.300 0.021 0.000 1.041 184 M CB 0.246 32.856 32.600 0.017 0.000 1.438 184 M HN 0.058 nan 8.290 nan 0.000 0.484 185 I N 0.789 121.363 120.570 0.007 0.000 2.248 185 I HA -0.217 3.953 4.170 0.000 0.000 0.248 185 I C 2.353 178.473 176.117 0.006 0.000 1.107 185 I CA 1.580 62.882 61.300 0.003 0.000 1.373 185 I CB -0.795 37.205 38.000 0.001 0.000 1.055 185 I HN 0.398 nan 8.210 nan 0.000 0.418 186 G N 0.968 109.773 108.800 0.009 0.000 2.598 186 G HA2 -0.121 3.839 3.960 0.000 0.000 0.215 186 G HA3 -0.121 3.839 3.960 0.000 0.000 0.215 186 G C 0.746 175.652 174.900 0.009 0.000 1.131 186 G CA -0.153 44.952 45.100 0.008 0.000 0.785 186 G HN 0.307 nan 8.290 nan 0.000 0.539 187 K N 1.698 122.105 120.400 0.011 0.000 2.447 187 K HA 0.136 4.456 4.320 0.000 0.000 0.281 187 K C -2.304 174.302 176.600 0.010 0.000 1.031 187 K CA -1.084 55.210 56.287 0.013 0.000 1.019 187 K CB 0.605 33.115 32.500 0.017 0.000 0.918 187 K HN 0.085 nan 8.250 nan 0.000 0.476 188 P HA -0.037 nan 4.420 nan 0.000 0.270 188 P C 0.357 177.661 177.300 0.007 0.000 1.223 188 P CA -0.042 63.062 63.100 0.007 0.000 0.785 188 P CB 0.728 32.432 31.700 0.006 0.000 0.923 189 A N 2.604 125.427 122.820 0.005 0.000 1.884 189 A HA -0.271 4.049 4.320 0.000 0.000 0.219 189 A C 2.160 179.746 177.584 0.003 0.000 1.197 189 A CA 2.712 54.751 52.037 0.004 0.000 0.637 189 A CB -1.813 17.188 19.000 0.002 0.000 0.827 189 A HN 0.577 nan 8.150 nan 0.000 0.450 190 A N -0.773 122.049 122.820 0.003 0.000 1.902 190 A HA -0.055 4.265 4.320 0.000 0.000 0.217 190 A C 2.216 179.804 177.584 0.006 0.000 1.181 190 A CA 1.524 53.562 52.037 0.002 0.000 0.623 190 A CB -0.583 18.418 19.000 0.002 0.000 0.818 190 A HN 0.538 nan 8.150 nan 0.000 0.443 191 L N 0.124 121.353 121.223 0.010 0.000 2.046 191 L HA -0.165 4.175 4.340 0.000 0.000 0.208 191 L C 2.926 179.806 176.870 0.018 0.000 1.077 191 L CA 2.540 57.390 54.840 0.017 0.000 0.747 191 L CB -0.759 41.311 42.059 0.019 0.000 0.896 191 L HN 0.655 nan 8.230 nan 0.000 0.432 192 T N -2.200 112.363 114.554 0.014 0.000 2.915 192 T HA -0.072 4.278 4.350 0.000 0.000 0.269 192 T C 1.843 176.548 174.700 0.008 0.000 1.071 192 T CA 1.051 63.159 62.100 0.014 0.000 1.132 192 T CB -0.135 68.740 68.868 0.012 0.000 0.878 192 T HN 0.388 nan 8.240 nan 0.000 0.479 193 A N 1.684 124.506 122.820 0.002 0.000 1.855 193 A HA 0.363 4.683 4.320 0.000 0.000 0.215 193 A C 2.880 180.457 177.584 -0.012 0.000 1.191 193 A CA 1.924 53.957 52.037 -0.007 0.000 0.613 193 A CB -1.526 17.468 19.000 -0.010 0.000 0.829 193 A HN 0.792 nan 8.150 nan 0.000 0.442 194 A N -0.246 122.570 122.820 -0.008 0.000 1.902 194 A HA -0.114 4.206 4.320 0.000 0.000 0.217 194 A C 2.448 180.027 177.584 -0.009 0.000 1.181 194 A CA 2.693 54.721 52.037 -0.014 0.000 0.623 194 A CB -1.487 17.513 19.000 0.001 0.000 0.818 194 A HN 0.744 nan 8.150 nan 0.000 0.443 195 T N -2.477 112.087 114.554 0.017 0.000 2.777 195 T HA 0.016 4.366 4.350 0.000 0.000 0.266 195 T C 1.926 176.635 174.700 0.015 0.000 1.040 195 T CA 1.524 63.646 62.100 0.037 0.000 1.141 195 T CB -0.988 67.914 68.868 0.057 0.000 0.868 195 T HN 0.431 nan 8.240 nan 0.000 0.444 196 G N 1.472 110.274 108.800 0.004 0.000 2.418 196 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 196 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 196 G C 1.606 176.485 174.900 -0.035 0.000 1.158 196 G CA 0.917 46.015 45.100 -0.005 0.000 0.771 196 G HN 0.310 nan 8.290 nan 0.000 0.545 197 M N 0.831 120.399 119.600 -0.052 0.000 2.175 197 M HA 0.005 4.485 4.480 0.000 0.000 0.264 197 M C 1.992 178.204 176.300 -0.147 0.000 1.063 197 M CA 1.001 56.251 55.300 -0.084 0.000 1.119 197 M CB -0.921 31.631 32.600 -0.082 0.000 1.377 197 M HN 0.208 nan 8.290 nan 0.000 0.415 198 D N 0.465 120.766 120.400 -0.164 0.000 2.097 198 D HA -0.088 4.552 4.640 0.000 0.000 0.195 198 D C 1.914 177.894 176.300 -0.534 0.000 0.989 198 D CA 1.885 55.707 54.000 -0.296 0.000 0.827 198 D CB 0.059 40.803 40.800 -0.095 0.000 0.966 198 D HN 0.249 nan 8.370 nan 0.000 0.456 199 A N 0.687 123.361 122.820 -0.243 0.000 1.908 199 A HA -0.138 4.183 4.320 0.000 0.000 0.218 199 A C 2.482 180.031 177.584 -0.058 0.000 1.181 199 A CA 1.226 53.212 52.037 -0.085 0.000 0.627 199 A CB -0.949 18.087 19.000 0.060 0.000 0.818 199 A HN 0.428 nan 8.150 nan 0.000 0.445 200 L N -0.509 120.672 121.223 -0.071 0.000 2.017 200 L HA -0.174 4.166 4.340 0.000 0.000 0.208 200 L C 2.663 179.515 176.870 -0.030 0.000 1.073 200 L CA 2.351 57.170 54.840 -0.036 0.000 0.745 200 L CB -0.858 41.176 42.059 -0.042 0.000 0.894 200 L HN 0.431 nan 8.230 nan 0.000 0.432 201 T N -1.414 113.086 114.554 -0.090 0.000 2.665 201 T HA -0.267 4.083 4.350 0.000 0.000 0.268 201 T C 1.539 176.282 174.700 0.072 0.000 1.035 201 T CA 1.860 63.935 62.100 -0.040 0.000 1.151 201 T CB -0.604 68.191 68.868 -0.123 0.000 0.862 201 T HN 0.566 nan 8.240 nan 0.000 0.438 202 H N 0.917 120.029 119.070 0.070 0.000 2.319 202 H HA -0.019 4.537 4.556 0.000 0.000 0.297 202 H C 2.651 178.038 175.328 0.099 0.000 1.097 202 H CA 0.933 56.988 56.048 0.011 0.000 1.285 202 H CB -0.218 29.586 29.762 0.070 0.000 1.368 202 H HN 0.400 nan 8.280 nan 0.000 0.495 203 A N 0.827 123.772 122.820 0.208 0.000 1.877 203 A HA -0.166 4.154 4.320 0.000 0.000 0.216 203 A C 2.622 180.270 177.584 0.107 0.000 1.186 203 A CA 1.912 54.032 52.037 0.138 0.000 0.620 203 A CB -0.983 18.056 19.000 0.067 0.000 0.822 203 A HN 0.370 nan 8.150 nan 0.000 0.443 204 V N -1.303 118.654 119.914 0.071 0.000 2.591 204 V HA -0.127 3.993 4.120 0.000 0.000 0.249 204 V C 1.848 177.982 176.094 0.066 0.000 1.053 204 V CA 2.297 64.626 62.300 0.049 0.000 1.068 204 V CB -0.646 31.178 31.823 0.001 0.000 0.689 204 V HN 0.591 nan 8.190 nan 0.000 0.462 205 E N 1.063 121.318 120.200 0.093 0.000 2.072 205 E HA -0.094 4.256 4.350 0.000 0.000 0.191 205 E C 2.400 179.053 176.600 0.088 0.000 0.985 205 E CA 1.375 57.828 56.400 0.088 0.000 0.801 205 E CB -0.338 29.427 29.700 0.110 0.000 0.750 205 E HN 0.740 nan 8.360 nan 0.000 0.452 206 A N 0.809 123.713 122.820 0.139 0.000 1.930 206 A HA -0.200 4.120 4.320 0.000 0.000 0.217 206 A C 2.007 179.667 177.584 0.128 0.000 1.175 206 A CA 1.169 53.299 52.037 0.155 0.000 0.627 206 A CB -0.661 18.470 19.000 0.219 0.000 0.815 206 A HN 0.341 nan 8.150 nan 0.000 0.443 207 Y N 1.037 121.326 120.300 -0.018 0.000 2.293 207 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 207 Y C 1.845 177.683 175.900 -0.103 0.000 1.137 207 Y CA 1.449 59.508 58.100 -0.069 0.000 1.202 207 Y CB -0.099 38.299 38.460 -0.103 0.000 0.990 207 Y HN 0.447 nan 8.280 nan 0.000 0.537 208 I N -2.634 117.831 120.570 -0.174 0.000 3.941 208 I HA 0.203 4.373 4.170 0.000 0.000 0.321 208 I C 1.218 177.248 176.117 -0.144 0.000 1.284 208 I CA 0.047 61.195 61.300 -0.254 0.000 1.226 208 I CB -0.423 37.438 38.000 -0.232 0.000 1.045 208 I HN 0.021 nan 8.210 nan 0.000 0.420 209 S N 1.916 117.568 115.700 -0.080 0.000 2.550 209 S HA -0.059 4.411 4.470 0.000 0.000 0.285 209 S C 1.242 175.807 174.600 -0.059 0.000 1.326 209 S CA 0.146 58.319 58.200 -0.045 0.000 1.037 209 S CB 0.573 63.782 63.200 0.015 0.000 0.838 209 S HN 0.444 nan 8.310 nan 0.000 0.519 210 K N 1.136 121.500 120.400 -0.061 0.000 2.280 210 K HA -0.075 4.245 4.320 0.000 0.000 0.202 210 K C 0.404 177.024 176.600 0.033 0.000 1.047 210 K CA 1.358 57.612 56.287 -0.055 0.000 0.942 210 K CB -0.092 32.330 32.500 -0.130 0.000 0.739 210 K HN 0.633 nan 8.250 nan 0.000 0.457 211 D N 0.056 120.502 120.400 0.077 0.000 2.369 211 D HA 0.070 4.710 4.640 0.000 0.000 0.211 211 D C 0.127 176.515 176.300 0.147 0.000 1.077 211 D CA 0.037 54.155 54.000 0.197 0.000 0.842 211 D CB 0.278 41.202 40.800 0.206 0.000 0.947 211 D HN 0.066 nan 8.370 nan 0.000 0.509 212 A N 1.885 124.718 122.820 0.021 0.000 2.520 212 A HA 0.284 4.604 4.320 0.000 0.000 0.235 212 A C 0.720 178.163 177.584 -0.235 0.000 1.065 212 A CA 0.010 51.997 52.037 -0.084 0.000 0.764 212 A CB 0.167 19.095 19.000 -0.120 0.000 1.002 212 A HN 0.351 nan 8.150 nan 0.000 0.502 213 N N 1.088 119.582 118.700 -0.342 0.000 2.732 213 N HA 0.371 5.111 4.740 0.000 0.000 0.259 213 N C -2.901 172.456 175.510 -0.254 0.000 1.402 213 N CA -1.730 51.030 53.050 -0.483 0.000 0.829 213 N CB 1.298 39.099 38.487 -1.143 0.000 1.495 213 N HN 0.100 nan 8.380 nan 0.000 0.511 214 P HA -0.148 nan 4.420 nan 0.000 0.216 214 P C 1.623 178.858 177.300 -0.108 0.000 1.154 214 P CA 1.048 64.082 63.100 -0.110 0.000 0.865 214 P CB 0.243 31.887 31.700 -0.095 0.000 0.789 215 V N -0.959 118.855 119.914 -0.167 0.000 2.295 215 V HA -0.252 3.868 4.120 0.000 0.000 0.246 215 V C 2.447 178.475 176.094 -0.110 0.000 1.049 215 V CA 2.549 64.732 62.300 -0.194 0.000 1.024 215 V CB -1.812 29.818 31.823 -0.322 0.000 0.648 215 V HN 0.181 nan 8.190 nan 0.000 0.447 216 T N -0.439 114.085 114.554 -0.049 0.000 2.746 216 T HA -0.202 4.148 4.350 0.000 0.000 0.267 216 T C 1.680 176.430 174.700 0.084 0.000 1.039 216 T CA 1.768 63.919 62.100 0.086 0.000 1.142 216 T CB -0.422 68.473 68.868 0.045 0.000 0.866 216 T HN 0.493 nan 8.240 nan 0.000 0.444 217 D N 1.085 121.523 120.400 0.063 0.000 2.149 217 D HA -0.049 4.591 4.640 0.000 0.000 0.198 217 D C 2.279 178.617 176.300 0.064 0.000 0.990 217 D CA 1.158 55.254 54.000 0.159 0.000 0.839 217 D CB -0.506 40.415 40.800 0.200 0.000 0.948 217 D HN 0.421 nan 8.370 nan 0.000 0.460 218 A N 1.072 123.902 122.820 0.015 0.000 1.892 218 A HA -0.171 4.149 4.320 0.000 0.000 0.218 218 A C 2.331 179.909 177.584 -0.011 0.000 1.188 218 A CA 2.683 54.711 52.037 -0.016 0.000 0.631 218 A CB -0.784 18.194 19.000 -0.037 0.000 0.822 218 A HN 0.272 nan 8.150 nan 0.000 0.447 219 A N -0.571 122.265 122.820 0.026 0.000 1.897 219 A HA 0.262 4.582 4.320 0.000 0.000 0.215 219 A C 2.524 180.119 177.584 0.018 0.000 1.181 219 A CA 1.926 53.984 52.037 0.035 0.000 0.620 219 A CB -1.025 18.026 19.000 0.086 0.000 0.821 219 A HN 1.065 nan 8.150 nan 0.000 0.443 220 A N -0.266 122.573 122.820 0.031 0.000 1.877 220 A HA -0.145 4.175 4.320 0.000 0.000 0.216 220 A C 2.275 179.775 177.584 -0.139 0.000 1.186 220 A CA 1.905 53.944 52.037 0.004 0.000 0.620 220 A CB -0.614 18.441 19.000 0.092 0.000 0.822 220 A HN 0.520 nan 8.150 nan 0.000 0.443 221 M N -1.359 118.097 119.600 -0.240 0.000 2.080 221 M HA -0.246 4.234 4.480 0.000 0.000 0.260 221 M C 2.491 178.678 176.300 -0.189 0.000 1.068 221 M CA 2.221 57.317 55.300 -0.341 0.000 1.109 221 M CB -0.363 32.052 32.600 -0.308 0.000 1.342 221 M HN 0.579 nan 8.290 nan 0.000 0.405 222 Q N 0.489 120.221 119.800 -0.113 0.000 2.119 222 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 222 Q C 1.938 177.905 176.000 -0.054 0.000 0.972 222 Q CA 2.140 57.898 55.803 -0.074 0.000 0.847 222 Q CB -0.275 28.434 28.738 -0.048 0.000 0.903 222 Q HN 0.473 nan 8.270 nan 0.000 0.433 223 A N 0.217 123.015 122.820 -0.036 0.000 1.902 223 A HA -0.154 4.166 4.320 0.000 0.000 0.217 223 A C 2.100 179.668 177.584 -0.026 0.000 1.181 223 A CA 1.554 53.589 52.037 -0.003 0.000 0.623 223 A CB -0.741 18.279 19.000 0.034 0.000 0.818 223 A HN 0.491 nan 8.150 nan 0.000 0.443 224 I N -1.123 119.406 120.570 -0.067 0.000 2.226 224 I HA -0.252 3.918 4.170 0.000 0.000 0.245 224 I C 2.680 178.748 176.117 -0.081 0.000 1.100 224 I CA 1.700 62.951 61.300 -0.082 0.000 1.374 224 I CB -0.286 37.631 38.000 -0.138 0.000 1.057 224 I HN 0.351 nan 8.210 nan 0.000 0.413 225 R N 1.114 121.557 120.500 -0.096 0.000 2.083 225 R HA -0.179 4.161 4.340 0.000 0.000 0.237 225 R C 2.332 178.577 176.300 -0.093 0.000 1.137 225 R CA 1.611 57.654 56.100 -0.094 0.000 0.951 225 R CB -0.248 29.993 30.300 -0.098 0.000 0.851 225 R HN 0.287 nan 8.270 nan 0.000 0.434 226 L N 0.185 121.362 121.223 -0.076 0.000 2.017 226 L HA -0.186 4.154 4.340 0.000 0.000 0.208 226 L C 2.450 179.288 176.870 -0.052 0.000 1.073 226 L CA 1.337 56.130 54.840 -0.078 0.000 0.745 226 L CB -0.387 41.675 42.059 0.006 0.000 0.894 226 L HN 0.257 nan 8.230 nan 0.000 0.432 227 I N -0.004 120.551 120.570 -0.024 0.000 2.163 227 I HA -0.312 3.858 4.170 0.000 0.000 0.243 227 I C 2.779 178.878 176.117 -0.029 0.000 1.085 227 I CA 1.302 62.593 61.300 -0.015 0.000 1.347 227 I CB -0.524 37.470 38.000 -0.010 0.000 1.044 227 I HN 0.209 nan 8.210 nan 0.000 0.408 228 A N 0.575 123.369 122.820 -0.044 0.000 1.978 228 A HA -0.174 4.146 4.320 0.000 0.000 0.220 228 A C 2.322 179.877 177.584 -0.050 0.000 1.170 228 A CA 1.530 53.541 52.037 -0.045 0.000 0.636 228 A CB -0.484 18.486 19.000 -0.050 0.000 0.810 228 A HN 0.387 nan 8.150 nan 0.000 0.448 229 R N -1.255 119.202 120.500 -0.072 0.000 2.312 229 R HA 0.175 4.515 4.340 0.000 0.000 0.205 229 R C 0.631 176.891 176.300 -0.067 0.000 0.904 229 R CA 0.510 56.557 56.100 -0.088 0.000 1.052 229 R CB 0.156 30.365 30.300 -0.151 0.000 1.014 229 R HN 0.516 nan 8.270 nan 0.000 0.503 230 N N -0.732 117.947 118.700 -0.034 0.000 2.272 230 N HA -0.027 4.713 4.740 0.000 0.000 0.228 230 N C 1.175 176.701 175.510 0.026 0.000 1.206 230 N CA 0.021 53.083 53.050 0.021 0.000 0.855 230 N CB 0.410 38.946 38.487 0.081 0.000 1.248 230 N HN -0.010 nan 8.380 nan 0.000 0.476 231 L N 2.802 124.031 121.223 0.009 0.000 1.989 231 L HA -0.020 4.320 4.340 0.000 0.000 0.211 231 L C 2.341 179.214 176.870 0.005 0.000 1.071 231 L CA 1.759 56.603 54.840 0.007 0.000 0.749 231 L CB -0.576 41.481 42.059 -0.003 0.000 0.890 231 L HN -0.010 nan 8.230 nan 0.000 0.431 232 R N -0.988 119.512 120.500 -0.001 0.000 2.112 232 R HA -0.277 4.063 4.340 0.000 0.000 0.242 232 R C 2.217 178.521 176.300 0.006 0.000 1.137 232 R CA 2.300 58.399 56.100 -0.001 0.000 0.944 232 R CB -0.376 29.921 30.300 -0.005 0.000 0.857 232 R HN 0.473 nan 8.270 nan 0.000 0.435 233 Q N -0.573 119.234 119.800 0.013 0.000 2.124 233 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 233 Q C 1.981 177.993 176.000 0.021 0.000 0.977 233 Q CA 1.755 57.570 55.803 0.020 0.000 0.850 233 Q CB -0.142 28.617 28.738 0.034 0.000 0.901 233 Q HN 0.398 nan 8.270 nan 0.000 0.429 234 A N 0.217 123.050 122.820 0.022 0.000 1.930 234 A HA -0.098 4.222 4.320 0.000 0.000 0.217 234 A C 2.215 179.805 177.584 0.010 0.000 1.175 234 A CA 1.427 53.474 52.037 0.017 0.000 0.627 234 A CB -0.818 18.193 19.000 0.018 0.000 0.815 234 A HN 0.334 nan 8.150 nan 0.000 0.443 235 V N -2.282 117.637 119.914 0.007 0.000 2.719 235 V HA 0.086 4.206 4.120 0.000 0.000 0.252 235 V C 2.342 178.438 176.094 0.004 0.000 1.065 235 V CA 1.819 64.121 62.300 0.004 0.000 1.086 235 V CB -0.807 31.016 31.823 0.001 0.000 0.700 235 V HN 0.478 nan 8.190 nan 0.000 0.467 236 A N 0.269 123.092 122.820 0.005 0.000 1.898 236 A HA 0.256 4.576 4.320 0.000 0.000 0.216 236 A C 1.202 178.789 177.584 0.005 0.000 1.181 236 A CA 1.764 53.803 52.037 0.005 0.000 0.620 236 A CB -0.281 18.723 19.000 0.005 0.000 0.819 236 A HN 0.738 nan 8.150 nan 0.000 0.442 237 L N -1.519 119.708 121.223 0.007 0.000 2.504 237 L HA 0.612 4.952 4.340 0.000 0.000 0.265 237 L C 0.871 177.745 176.870 0.006 0.000 0.975 237 L CA 0.336 55.180 54.840 0.006 0.000 0.864 237 L CB 1.207 43.270 42.059 0.007 0.000 1.212 237 L HN 0.107 nan 8.230 nan 0.000 0.416 238 G N 1.168 109.971 108.800 0.004 0.000 2.509 238 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 238 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 238 G C 1.050 175.950 174.900 0.000 0.000 1.124 238 G CA 0.857 45.958 45.100 0.003 0.000 0.776 238 G HN 0.717 nan 8.290 nan 0.000 0.547 239 S N -0.010 115.690 115.700 0.001 0.000 2.558 239 S HA 0.058 4.528 4.470 0.000 0.000 0.217 239 S C 1.094 175.692 174.600 -0.002 0.000 0.975 239 S CA -0.323 57.877 58.200 -0.001 0.000 0.912 239 S CB -0.131 63.069 63.200 0.001 0.000 0.776 239 S HN 0.193 nan 8.310 nan 0.000 0.526 240 N N 2.655 121.355 118.700 0.000 0.000 2.394 240 N HA 0.047 4.787 4.740 0.000 0.000 0.288 240 N C 0.816 176.319 175.510 -0.012 0.000 1.272 240 N CA -0.043 53.008 53.050 0.002 0.000 1.004 240 N CB -0.166 38.328 38.487 0.012 0.000 1.393 240 N HN 0.448 nan 8.380 nan 0.000 0.488 241 L N 2.672 123.882 121.223 -0.021 0.000 2.042 241 L HA -0.225 4.115 4.340 0.000 0.000 0.210 241 L C 2.199 179.016 176.870 -0.087 0.000 1.076 241 L CA 1.554 56.367 54.840 -0.046 0.000 0.749 241 L CB -0.101 41.936 42.059 -0.037 0.000 0.893 241 L HN 0.672 nan 8.230 nan 0.000 0.432 242 Q N -0.508 119.248 119.800 -0.073 0.000 2.061 242 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 242 Q C 2.112 178.047 176.000 -0.108 0.000 0.984 242 Q CA 1.994 57.717 55.803 -0.134 0.000 0.846 242 Q CB -0.064 28.667 28.738 -0.013 0.000 0.902 242 Q HN 0.653 nan 8.270 nan 0.000 0.421 243 A N 0.534 123.370 122.820 0.027 0.000 1.898 243 A HA -0.170 4.150 4.320 0.000 0.000 0.216 243 A C 2.050 179.641 177.584 0.012 0.000 1.181 243 A CA 1.326 53.417 52.037 0.090 0.000 0.620 243 A CB -0.400 18.640 19.000 0.067 0.000 0.819 243 A HN 0.211 nan 8.150 nan 0.000 0.442 244 R N 0.157 120.629 120.500 -0.047 0.000 2.083 244 R HA -0.099 4.241 4.340 0.000 0.000 0.237 244 R C 2.048 178.236 176.300 -0.186 0.000 1.137 244 R CA 1.861 57.911 56.100 -0.082 0.000 0.951 244 R CB -0.676 29.585 30.300 -0.066 0.000 0.851 244 R HN 0.749 nan 8.270 nan 0.000 0.434 245 E N -1.278 118.746 120.200 -0.292 0.000 2.038 245 E HA -0.230 4.120 4.350 0.000 0.000 0.195 245 E C 1.871 178.000 176.600 -0.784 0.000 1.000 245 E CA 1.653 57.700 56.400 -0.589 0.000 0.803 245 E CB -0.224 29.148 29.700 -0.548 0.000 0.750 245 E HN 0.338 nan 8.360 nan 0.000 0.448 246 Y N -0.303 119.826 120.300 -0.286 0.000 2.200 246 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 246 Y C 2.317 178.143 175.900 -0.123 0.000 1.137 246 Y CA 0.784 58.810 58.100 -0.124 0.000 1.163 246 Y CB -0.297 38.162 38.460 -0.001 0.000 0.988 246 Y HN 0.087 nan 8.280 nan 0.000 0.518 247 M N -0.303 119.320 119.600 0.039 0.000 2.108 247 M HA -0.190 4.290 4.480 0.000 0.000 0.261 247 M C 2.433 178.718 176.300 -0.024 0.000 1.066 247 M CA 1.716 57.026 55.300 0.015 0.000 1.107 247 M CB -1.572 31.033 32.600 0.009 0.000 1.356 247 M HN 0.298 nan 8.290 nan 0.000 0.406 248 A N -0.899 121.842 122.820 -0.132 0.000 1.933 248 A HA -0.182 4.138 4.320 0.000 0.000 0.218 248 A C 1.888 179.435 177.584 -0.061 0.000 1.175 248 A CA 1.392 53.357 52.037 -0.121 0.000 0.628 248 A CB -0.901 17.984 19.000 -0.192 0.000 0.814 248 A HN 0.464 nan 8.150 nan 0.000 0.444 249 Y N -0.214 120.068 120.300 -0.030 0.000 2.263 249 Y HA 0.084 4.634 4.550 0.000 0.000 0.292 249 Y C 2.894 178.756 175.900 -0.064 0.000 1.130 249 Y CA 0.001 58.025 58.100 -0.128 0.000 1.179 249 Y CB -1.264 37.117 38.460 -0.132 0.000 0.998 249 Y HN 0.299 nan 8.280 nan 0.000 0.532 250 A N -0.448 122.455 122.820 0.138 0.000 1.865 250 A HA -0.252 4.068 4.320 0.000 0.000 0.217 250 A C 2.601 180.242 177.584 0.095 0.000 1.191 250 A CA 2.330 54.423 52.037 0.094 0.000 0.623 250 A CB -1.304 17.741 19.000 0.074 0.000 0.826 250 A HN 0.395 nan 8.150 nan 0.000 0.444 251 S N -0.805 114.955 115.700 0.099 0.000 2.370 251 S HA -0.166 4.304 4.470 0.000 0.000 0.226 251 S C 1.970 176.659 174.600 0.149 0.000 1.033 251 S CA 1.642 59.927 58.200 0.142 0.000 1.011 251 S CB -0.527 62.751 63.200 0.131 0.000 0.852 251 S HN 0.581 nan 8.310 nan 0.000 0.457 252 L N 1.652 122.931 121.223 0.094 0.000 1.994 252 L HA 0.025 4.365 4.340 0.000 0.000 0.208 252 L C 2.182 179.074 176.870 0.036 0.000 1.071 252 L CA 1.816 56.689 54.840 0.055 0.000 0.745 252 L CB -0.875 41.189 42.059 0.008 0.000 0.892 252 L HN 0.409 nan 8.230 nan 0.000 0.431 253 L N -0.322 120.918 121.223 0.029 0.000 2.042 253 L HA -0.234 4.106 4.340 0.000 0.000 0.210 253 L C 2.730 179.645 176.870 0.075 0.000 1.076 253 L CA 1.386 56.244 54.840 0.030 0.000 0.749 253 L CB -0.979 41.091 42.059 0.019 0.000 0.893 253 L HN 0.445 nan 8.230 nan 0.000 0.432 254 A N 0.192 123.091 122.820 0.131 0.000 1.917 254 A HA -0.193 4.127 4.320 0.000 0.000 0.219 254 A C 2.390 180.139 177.584 0.276 0.000 1.182 254 A CA 1.978 54.155 52.037 0.234 0.000 0.633 254 A CB -1.328 17.858 19.000 0.311 0.000 0.819 254 A HN 0.479 nan 8.150 nan 0.000 0.448 255 G N -0.996 107.903 108.800 0.166 0.000 2.402 255 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 255 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 255 G C 1.629 176.349 174.900 -0.301 0.000 1.162 255 G CA 1.120 46.151 45.100 -0.113 0.000 0.777 255 G HN 0.458 nan 8.290 nan 0.000 0.539 256 M N 0.734 120.245 119.600 -0.148 0.000 2.202 256 M HA -0.010 4.470 4.480 0.000 0.000 0.262 256 M C 2.896 179.097 176.300 -0.165 0.000 1.063 256 M CA 1.324 56.511 55.300 -0.189 0.000 1.097 256 M CB -0.100 32.477 32.600 -0.038 0.000 1.382 256 M HN 0.352 nan 8.290 nan 0.000 0.413 257 A N 0.448 123.257 122.820 -0.019 0.000 1.832 257 A HA -0.142 4.178 4.320 0.000 0.000 0.214 257 A C 1.908 179.523 177.584 0.052 0.000 1.204 257 A CA 1.440 53.518 52.037 0.069 0.000 0.606 257 A CB -1.085 17.998 19.000 0.137 0.000 0.849 257 A HN 0.619 nan 8.150 nan 0.000 0.445 258 F N 0.873 120.826 119.950 0.005 0.000 2.234 258 F HA -0.102 4.425 4.527 0.000 0.000 0.299 258 F C 1.707 177.508 175.800 0.002 0.000 1.087 258 F CA 1.406 59.402 58.000 -0.007 0.000 1.340 258 F CB -0.712 38.253 39.000 -0.057 0.000 1.031 258 F HN 0.314 nan 8.300 nan 0.000 0.500 259 N N 0.770 119.020 118.700 -0.749 0.000 2.322 259 N HA -0.256 4.484 4.740 0.000 0.000 0.189 259 N C 0.546 175.939 175.510 -0.195 0.000 1.012 259 N CA 1.717 54.451 53.050 -0.527 0.000 0.880 259 N CB -0.268 37.862 38.487 -0.595 0.000 0.967 259 N HN 0.604 nan 8.380 nan 0.000 0.439 260 N N -1.492 117.133 118.700 -0.126 0.000 2.211 260 N HA 0.193 4.933 4.740 0.000 0.000 0.216 260 N C 0.755 176.320 175.510 0.091 0.000 1.240 260 N CA 0.113 53.143 53.050 -0.032 0.000 0.895 260 N CB 0.616 39.030 38.487 -0.123 0.000 1.102 260 N HN 0.090 nan 8.380 nan 0.000 0.498 261 A N 0.234 123.118 122.820 0.106 0.000 2.288 261 A HA 0.296 4.616 4.320 0.000 0.000 0.216 261 A C 0.061 177.739 177.584 0.155 0.000 1.199 261 A CA -0.033 52.081 52.037 0.128 0.000 0.891 261 A CB 0.170 19.232 19.000 0.103 0.000 0.923 261 A HN 0.158 nan 8.150 nan 0.000 0.500 262 N N -1.868 116.954 118.700 0.203 0.000 6.584 262 N HA -0.142 4.598 4.740 0.000 0.000 0.411 262 N C -0.329 175.285 175.510 0.175 0.000 0.981 262 N CA 1.199 54.386 53.050 0.227 0.000 1.762 262 N CB -0.794 37.809 38.487 0.194 0.000 0.760 262 N HN 0.251 nan 8.380 nan 0.000 0.447 263 L N -0.711 120.573 121.223 0.101 0.000 2.760 263 L HA 0.850 5.190 4.340 0.000 0.000 0.213 263 L C 1.594 178.505 176.870 0.068 0.000 2.003 263 L CA 0.123 54.980 54.840 0.027 0.000 2.737 263 L CB 0.208 42.167 42.059 -0.167 0.000 2.794 263 L HN 0.888 nan 8.230 nan 0.000 0.633 264 G N -2.691 106.170 108.800 0.102 0.000 2.510 264 G HA2 0.144 4.104 3.960 0.000 0.000 0.277 264 G HA3 0.144 4.104 3.960 0.000 0.000 0.277 264 G C -0.602 174.446 174.900 0.248 0.000 1.223 264 G CA -0.389 44.785 45.100 0.124 0.000 0.887 264 G HN 0.156 nan 8.290 nan 0.000 0.485 265 Y N 0.301 120.628 120.300 0.045 0.000 2.315 265 Y HA -0.070 4.480 4.550 0.000 0.000 0.288 265 Y C 3.145 179.005 175.900 -0.067 0.000 1.154 265 Y CA 1.240 59.332 58.100 -0.014 0.000 1.229 265 Y CB -0.913 37.524 38.460 -0.038 0.000 0.980 265 Y HN 0.112 nan 8.280 nan 0.000 0.540 266 V N -0.734 119.249 119.914 0.114 0.000 2.295 266 V HA -0.317 3.803 4.120 0.000 0.000 0.246 266 V C 2.046 178.055 176.094 -0.142 0.000 1.049 266 V CA 2.337 64.617 62.300 -0.033 0.000 1.024 266 V CB -0.789 31.015 31.823 -0.032 0.000 0.648 266 V HN 0.322 nan 8.190 nan 0.000 0.447 267 H N 0.008 119.000 119.070 -0.130 0.000 2.395 267 H HA 0.079 4.635 4.556 0.000 0.000 0.299 267 H C 2.270 177.370 175.328 -0.379 0.000 1.070 267 H CA 1.489 57.355 56.048 -0.304 0.000 1.356 267 H CB -0.379 29.259 29.762 -0.206 0.000 1.401 267 H HN 0.415 nan 8.280 nan 0.000 0.524 268 A N 0.521 123.348 122.820 0.012 0.000 1.908 268 A HA -0.229 4.091 4.320 0.000 0.000 0.218 268 A C 2.253 179.835 177.584 -0.004 0.000 1.181 268 A CA 1.968 54.037 52.037 0.053 0.000 0.627 268 A CB -0.561 18.488 19.000 0.082 0.000 0.818 268 A HN 0.348 nan 8.150 nan 0.000 0.445 269 M N -0.837 118.716 119.600 -0.077 0.000 2.200 269 M HA -0.025 4.455 4.480 0.000 0.000 0.265 269 M C 2.506 178.840 176.300 0.057 0.000 1.066 269 M CA 1.161 56.434 55.300 -0.044 0.000 1.127 269 M CB -0.329 32.075 32.600 -0.326 0.000 1.379 269 M HN 0.447 nan 8.290 nan 0.000 0.420 270 A N -0.178 122.583 122.820 -0.099 0.000 1.933 270 A HA -0.190 4.130 4.320 0.000 0.000 0.218 270 A C 1.664 179.270 177.584 0.038 0.000 1.175 270 A CA 1.629 53.600 52.037 -0.110 0.000 0.628 270 A CB -1.255 17.518 19.000 -0.379 0.000 0.814 270 A HN 0.568 nan 8.150 nan 0.000 0.444 271 H N -0.782 118.353 119.070 0.107 0.000 2.421 271 H HA -0.105 4.451 4.556 0.000 0.000 0.298 271 H C 2.201 177.594 175.328 0.108 0.000 1.087 271 H CA 1.097 57.224 56.048 0.132 0.000 1.330 271 H CB 0.172 30.013 29.762 0.131 0.000 1.388 271 H HN 0.446 nan 8.280 nan 0.000 0.526 272 Q N 0.637 120.569 119.800 0.221 0.000 2.123 272 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 272 Q C 2.472 178.557 176.000 0.142 0.000 0.966 272 Q CA 0.700 56.593 55.803 0.150 0.000 0.845 272 Q CB -0.256 28.562 28.738 0.135 0.000 0.907 272 Q HN 0.523 nan 8.270 nan 0.000 0.439 273 L N 0.011 121.361 121.223 0.213 0.000 2.046 273 L HA -0.102 4.238 4.340 0.000 0.000 0.208 273 L C 2.347 179.354 176.870 0.228 0.000 1.077 273 L CA 1.320 56.325 54.840 0.275 0.000 0.747 273 L CB -0.897 41.331 42.059 0.280 0.000 0.896 273 L HN 0.280 nan 8.230 nan 0.000 0.432 274 G N -0.466 108.450 108.800 0.194 0.000 2.432 274 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 274 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 274 G C 1.573 176.541 174.900 0.113 0.000 1.135 274 G CA 0.718 45.923 45.100 0.174 0.000 0.767 274 G HN 0.490 nan 8.290 nan 0.000 0.550 275 G N 0.439 109.293 108.800 0.090 0.000 2.394 275 G HA2 -0.047 3.913 3.960 0.000 0.000 0.215 275 G HA3 -0.047 3.913 3.960 0.000 0.000 0.215 275 G C 1.700 176.577 174.900 -0.038 0.000 1.165 275 G CA 0.453 45.578 45.100 0.042 0.000 0.784 275 G HN 0.413 nan 8.290 nan 0.000 0.535 276 L N -1.459 119.669 121.223 -0.158 0.000 2.354 276 L HA 0.241 4.581 4.340 0.000 0.000 0.212 276 L C 1.133 177.628 176.870 -0.627 0.000 1.091 276 L CA 0.463 55.022 54.840 -0.468 0.000 0.828 276 L CB 0.360 41.972 42.059 -0.745 0.000 0.973 276 L HN 0.294 nan 8.230 nan 0.000 0.461 277 Y N -1.760 118.575 120.300 0.058 0.000 2.738 277 Y HA 0.120 4.670 4.550 0.000 0.000 0.249 277 Y C 0.233 176.161 175.900 0.047 0.000 1.157 277 Y CA -1.587 56.540 58.100 0.045 0.000 1.189 277 Y CB -0.641 37.847 38.460 0.045 0.000 1.262 277 Y HN 0.217 nan 8.280 nan 0.000 0.554 278 D N -0.015 120.464 120.400 0.131 0.000 2.916 278 D HA -0.310 4.330 4.640 0.000 0.000 0.209 278 D C 0.141 176.521 176.300 0.133 0.000 1.255 278 D CA 0.552 54.622 54.000 0.117 0.000 0.627 278 D CB -0.668 40.178 40.800 0.076 0.000 0.959 278 D HN 0.417 nan 8.370 nan 0.000 0.393 279 M N 0.192 119.894 119.600 0.170 0.000 2.239 279 M HA 0.205 4.685 4.480 0.000 0.000 0.348 279 M C -1.874 174.495 176.300 0.114 0.000 1.239 279 M CA -1.500 53.881 55.300 0.136 0.000 1.114 279 M CB 0.619 33.310 32.600 0.152 0.000 1.641 279 M HN -0.020 nan 8.290 nan 0.000 0.453 280 P HA -0.094 nan 4.420 nan 0.000 0.261 280 P C -0.177 177.184 177.300 0.101 0.000 1.173 280 P CA 0.527 63.681 63.100 0.091 0.000 0.760 280 P CB 0.324 32.058 31.700 0.057 0.000 0.783 281 H N 3.375 122.473 119.070 0.048 0.000 2.353 281 H HA -0.172 4.384 4.556 0.000 0.000 0.298 281 H C 2.060 177.377 175.328 -0.018 0.000 1.103 281 H CA 2.660 58.734 56.048 0.042 0.000 1.293 281 H CB -0.576 29.238 29.762 0.086 0.000 1.372 281 H HN 0.538 nan 8.280 nan 0.000 0.501 282 G N -0.140 108.650 108.800 -0.016 0.000 2.421 282 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 282 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 282 G C 1.889 176.711 174.900 -0.130 0.000 1.171 282 G CA 1.726 46.768 45.100 -0.097 0.000 0.775 282 G HN 0.533 nan 8.290 nan 0.000 0.543 283 V N -0.811 119.061 119.914 -0.070 0.000 2.427 283 V HA 0.151 4.271 4.120 0.000 0.000 0.248 283 V C 2.917 178.963 176.094 -0.079 0.000 1.051 283 V CA 1.842 64.106 62.300 -0.060 0.000 1.048 283 V CB -0.949 30.859 31.823 -0.025 0.000 0.666 283 V HN 0.399 nan 8.190 nan 0.000 0.456 284 A N 1.276 124.043 122.820 -0.087 0.000 1.877 284 A HA -0.257 4.063 4.320 0.000 0.000 0.216 284 A C 2.031 179.518 177.584 -0.163 0.000 1.186 284 A CA 2.435 54.423 52.037 -0.081 0.000 0.620 284 A CB -1.233 17.739 19.000 -0.046 0.000 0.822 284 A HN 0.706 nan 8.150 nan 0.000 0.443 285 N N -0.007 118.507 118.700 -0.309 0.000 2.104 285 N HA -0.094 4.646 4.740 0.000 0.000 0.190 285 N C 1.927 177.319 175.510 -0.197 0.000 1.024 285 N CA 1.316 54.157 53.050 -0.349 0.000 0.853 285 N CB -0.269 37.904 38.487 -0.523 0.000 1.008 285 N HN 0.510 nan 8.380 nan 0.000 0.424 286 A N 0.411 123.137 122.820 -0.157 0.000 1.877 286 A HA -0.092 4.228 4.320 0.000 0.000 0.216 286 A C 2.288 179.833 177.584 -0.065 0.000 1.186 286 A CA 1.269 53.244 52.037 -0.102 0.000 0.620 286 A CB -0.873 18.076 19.000 -0.085 0.000 0.822 286 A HN 0.228 nan 8.150 nan 0.000 0.443 287 V N -1.021 118.864 119.914 -0.049 0.000 2.871 287 V HA -0.059 4.061 4.120 0.000 0.000 0.256 287 V C 2.040 178.171 176.094 0.060 0.000 1.082 287 V CA 1.610 63.905 62.300 -0.009 0.000 1.105 287 V CB -0.240 31.572 31.823 -0.019 0.000 0.713 287 V HN 0.394 nan 8.190 nan 0.000 0.473 288 L N -0.801 120.428 121.223 0.010 0.000 2.249 288 L HA 0.148 4.488 4.340 0.000 0.000 0.207 288 L C 2.080 178.967 176.870 0.028 0.000 1.090 288 L CA 1.373 56.224 54.840 0.018 0.000 0.802 288 L CB -0.645 41.364 42.059 -0.084 0.000 0.947 288 L HN 0.261 nan 8.230 nan 0.000 0.453 289 L N 0.480 121.690 121.223 -0.022 0.000 1.978 289 L HA -0.238 4.102 4.340 0.000 0.000 0.218 289 L C -0.329 176.533 176.870 -0.014 0.000 1.075 289 L CA 2.123 56.951 54.840 -0.021 0.000 0.767 289 L CB -1.282 40.753 42.059 -0.040 0.000 0.890 289 L HN 0.231 nan 8.230 nan 0.000 0.434 290 P HA -0.124 nan 4.420 nan 0.000 0.218 290 P C 0.873 178.032 177.300 -0.236 0.000 1.149 290 P CA 1.522 64.515 63.100 -0.178 0.000 0.817 290 P CB -0.087 31.431 31.700 -0.302 0.000 0.785 291 H N -1.534 117.516 119.070 -0.033 0.000 2.363 291 H HA -0.028 4.528 4.556 0.000 0.000 0.301 291 H C 1.831 177.150 175.328 -0.014 0.000 1.074 291 H CA 0.935 56.960 56.048 -0.038 0.000 1.354 291 H CB -0.857 28.862 29.762 -0.071 0.000 1.397 291 H HN -0.128 nan 8.280 nan 0.000 0.516 292 V N 0.840 120.809 119.914 0.091 0.000 2.358 292 V HA -0.220 3.900 4.120 0.000 0.000 0.246 292 V C 2.589 178.782 176.094 0.166 0.000 1.047 292 V CA 1.417 63.783 62.300 0.110 0.000 1.035 292 V CB -0.968 30.898 31.823 0.072 0.000 0.658 292 V HN 0.564 nan 8.190 nan 0.000 0.452 293 A N 0.819 123.709 122.820 0.116 0.000 1.873 293 A HA -0.328 3.992 4.320 0.000 0.000 0.218 293 A C 2.399 179.884 177.584 -0.165 0.000 1.193 293 A CA 2.551 54.662 52.037 0.124 0.000 0.629 293 A CB -0.670 18.441 19.000 0.184 0.000 0.826 293 A HN 0.538 nan 8.150 nan 0.000 0.447 294 R N -2.012 118.401 120.500 -0.144 0.000 2.091 294 R HA -0.228 4.112 4.340 0.000 0.000 0.238 294 R C 2.093 178.324 176.300 -0.115 0.000 1.136 294 R CA 2.138 58.124 56.100 -0.191 0.000 0.959 294 R CB -0.658 29.581 30.300 -0.102 0.000 0.856 294 R HN 0.605 nan 8.270 nan 0.000 0.437 295 Y N 1.468 121.706 120.300 -0.103 0.000 2.128 295 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 295 Y C 1.561 177.414 175.900 -0.077 0.000 1.154 295 Y CA 2.150 60.214 58.100 -0.060 0.000 1.149 295 Y CB -0.299 38.158 38.460 -0.005 0.000 0.976 295 Y HN 0.186 nan 8.280 nan 0.000 0.505 296 N N 0.570 119.233 118.700 -0.062 0.000 2.512 296 N HA -0.116 4.624 4.740 0.000 0.000 0.183 296 N C 1.893 177.318 175.510 -0.142 0.000 1.073 296 N CA 0.839 53.834 53.050 -0.093 0.000 0.911 296 N CB -0.462 38.115 38.487 0.150 0.000 0.964 296 N HN 0.517 nan 8.380 nan 0.000 0.447 297 L N 1.186 122.179 121.223 -0.382 0.000 2.013 297 L HA -0.169 4.171 4.340 0.000 0.000 0.212 297 L C 1.909 178.653 176.870 -0.209 0.000 1.073 297 L CA 1.321 55.833 54.840 -0.547 0.000 0.753 297 L CB -0.300 41.390 42.059 -0.615 0.000 0.890 297 L HN 0.180 nan 8.230 nan 0.000 0.432 298 I N -2.686 117.764 120.570 -0.199 0.000 2.700 298 I HA -0.146 4.024 4.170 0.000 0.000 0.261 298 I C 2.351 178.410 176.117 -0.096 0.000 1.219 298 I CA 1.260 62.478 61.300 -0.137 0.000 1.463 298 I CB -0.766 37.143 38.000 -0.152 0.000 1.092 298 I HN 0.168 nan 8.210 nan 0.000 0.452 299 A N 0.975 123.740 122.820 -0.092 0.000 2.014 299 A HA -0.057 4.263 4.320 0.000 0.000 0.218 299 A C 1.110 178.680 177.584 -0.023 0.000 1.163 299 A CA 1.286 53.282 52.037 -0.068 0.000 0.652 299 A CB -0.329 18.621 19.000 -0.082 0.000 0.808 299 A HN 0.593 nan 8.150 nan 0.000 0.449 300 N N -1.931 116.794 118.700 0.041 0.000 3.153 300 N HA 0.185 4.925 4.740 0.000 0.000 0.208 300 N C -2.838 172.769 175.510 0.162 0.000 1.462 300 N CA -0.926 52.157 53.050 0.054 0.000 0.754 300 N CB 0.903 39.387 38.487 -0.004 0.000 1.558 300 N HN -0.171 nan 8.380 nan 0.000 0.605 301 P HA -0.043 nan 4.420 nan 0.000 0.218 301 P C 0.779 178.164 177.300 0.141 0.000 1.149 301 P CA 1.153 64.325 63.100 0.121 0.000 0.817 301 P CB 0.678 32.398 31.700 0.033 0.000 0.785 302 E N 0.078 120.324 120.200 0.076 0.000 2.058 302 E HA -0.165 4.186 4.350 0.000 0.000 0.194 302 E C 1.844 178.484 176.600 0.067 0.000 0.997 302 E CA 1.276 57.708 56.400 0.054 0.000 0.801 302 E CB -0.662 29.048 29.700 0.017 0.000 0.746 302 E HN 0.255 nan 8.360 nan 0.000 0.450 303 K N -0.625 119.788 120.400 0.021 0.000 2.283 303 K HA -0.053 4.267 4.320 0.000 0.000 0.202 303 K C 1.689 178.297 176.600 0.013 0.000 1.048 303 K CA 0.671 56.944 56.287 -0.023 0.000 0.948 303 K CB -0.094 32.193 32.500 -0.354 0.000 0.742 303 K HN 0.136 nan 8.250 nan 0.000 0.458 304 F N 0.733 120.719 119.950 0.059 0.000 2.234 304 F HA -0.061 4.466 4.527 0.000 0.000 0.296 304 F C 2.428 178.253 175.800 0.042 0.000 1.089 304 F CA 0.750 58.782 58.000 0.053 0.000 1.343 304 F CB -0.221 38.788 39.000 0.014 0.000 1.040 304 F HN -0.013 nan 8.300 nan 0.000 0.498 305 A N 0.180 123.116 122.820 0.194 0.000 1.883 305 A HA -0.216 4.104 4.320 0.000 0.000 0.217 305 A C 1.978 179.610 177.584 0.080 0.000 1.186 305 A CA 2.152 54.255 52.037 0.110 0.000 0.624 305 A CB -0.843 18.203 19.000 0.077 0.000 0.822 305 A HN 0.266 nan 8.150 nan 0.000 0.444 306 D N 0.131 120.584 120.400 0.088 0.000 2.106 306 D HA -0.166 4.474 4.640 0.000 0.000 0.191 306 D C 1.863 178.168 176.300 0.007 0.000 0.997 306 D CA 1.503 55.542 54.000 0.064 0.000 0.834 306 D CB -0.466 40.426 40.800 0.154 0.000 0.956 306 D HN 0.538 nan 8.370 nan 0.000 0.448 307 I N 1.340 121.919 120.570 0.016 0.000 2.208 307 I HA -0.296 3.874 4.170 0.000 0.000 0.245 307 I C 2.551 178.663 176.117 -0.008 0.000 1.097 307 I CA 1.139 62.413 61.300 -0.043 0.000 1.363 307 I CB -0.263 37.707 38.000 -0.049 0.000 1.051 307 I HN -0.070 nan 8.210 nan 0.000 0.413 308 A N 0.273 123.118 122.820 0.041 0.000 1.892 308 A HA -0.312 4.008 4.320 0.000 0.000 0.218 308 A C 2.320 179.906 177.584 0.002 0.000 1.188 308 A CA 2.255 54.311 52.037 0.032 0.000 0.631 308 A CB -0.749 18.280 19.000 0.048 0.000 0.822 308 A HN 0.511 nan 8.150 nan 0.000 0.447 309 E N -0.854 119.345 120.200 -0.002 0.000 2.051 309 E HA -0.176 4.174 4.350 0.000 0.000 0.192 309 E C 1.825 178.402 176.600 -0.037 0.000 0.991 309 E CA 1.004 57.394 56.400 -0.016 0.000 0.799 309 E CB -0.142 29.551 29.700 -0.012 0.000 0.748 309 E HN 0.351 nan 8.360 nan 0.000 0.449 310 L N 0.394 121.582 121.223 -0.058 0.000 2.081 310 L HA -0.165 4.175 4.340 0.000 0.000 0.212 310 L C 2.081 178.909 176.870 -0.069 0.000 1.080 310 L CA 1.668 56.458 54.840 -0.084 0.000 0.754 310 L CB -0.544 41.434 42.059 -0.135 0.000 0.893 310 L HN 0.343 nan 8.230 nan 0.000 0.433 311 M N -1.696 117.874 119.600 -0.051 0.000 2.530 311 M HA 0.211 4.691 4.480 0.000 0.000 0.231 311 M C 1.229 177.508 176.300 -0.034 0.000 1.180 311 M CA 0.600 55.875 55.300 -0.042 0.000 0.985 311 M CB 0.010 32.592 32.600 -0.029 0.000 1.623 311 M HN 0.384 nan 8.290 nan 0.000 0.475 312 G N 0.303 109.082 108.800 -0.035 0.000 2.157 312 G HA2 -0.172 3.788 3.960 0.000 0.000 0.248 312 G HA3 -0.172 3.788 3.960 0.000 0.000 0.248 312 G C -0.157 174.730 174.900 -0.020 0.000 0.979 312 G CA -0.285 44.797 45.100 -0.030 0.000 0.650 312 G HN 0.445 nan 8.290 nan 0.000 0.529 313 E N 0.573 120.764 120.200 -0.015 0.000 2.366 313 E HA 0.200 4.550 4.350 0.000 0.000 0.266 313 E C 0.208 176.804 176.600 -0.007 0.000 1.051 313 E CA -0.592 55.803 56.400 -0.008 0.000 0.884 313 E CB 0.659 30.358 29.700 -0.002 0.000 1.006 313 E HN 0.265 nan 8.360 nan 0.000 0.417 314 N N 2.683 121.379 118.700 -0.006 0.000 2.430 314 N HA 0.047 4.787 4.740 0.000 0.000 0.265 314 N C -0.140 175.369 175.510 -0.001 0.000 1.100 314 N CA -0.134 52.913 53.050 -0.005 0.000 0.961 314 N CB 0.421 38.905 38.487 -0.005 0.000 1.075 314 N HN 0.277 nan 8.380 nan 0.000 0.478 315 I N 2.736 123.306 120.570 0.000 0.000 4.081 315 I HA 0.027 4.197 4.170 0.000 0.000 0.333 315 I C 1.675 177.794 176.117 0.003 0.000 1.413 315 I CA 0.186 61.488 61.300 0.004 0.000 1.110 315 I CB -0.879 37.126 38.000 0.008 0.000 1.082 315 I HN 0.439 nan 8.210 nan 0.000 0.402 316 T N 1.103 115.657 114.554 0.000 0.000 2.607 316 T HA -0.171 4.179 4.350 0.000 0.000 0.267 316 T C 1.792 176.492 174.700 0.000 0.000 1.049 316 T CA 2.038 64.138 62.100 -0.000 0.000 1.162 316 T CB -0.404 68.463 68.868 -0.002 0.000 0.863 316 T HN 0.479 nan 8.240 nan 0.000 0.424 317 G N 0.588 109.388 108.800 0.000 0.000 2.920 317 G HA2 0.302 4.262 3.960 0.000 0.000 0.208 317 G HA3 0.302 4.262 3.960 0.000 0.000 0.208 317 G C 0.352 175.252 174.900 0.000 0.000 1.159 317 G CA -0.047 45.053 45.100 -0.000 0.000 0.784 317 G HN 0.376 nan 8.290 nan 0.000 0.535 318 L N 1.495 122.719 121.223 0.002 0.000 2.343 318 L HA 0.392 4.732 4.340 0.000 0.000 0.275 318 L C 0.886 177.758 176.870 0.003 0.000 1.056 318 L CA -0.864 53.977 54.840 0.002 0.000 0.804 318 L CB 1.705 43.767 42.059 0.004 0.000 1.203 318 L HN 0.119 nan 8.230 nan 0.000 0.440 319 S N -0.062 115.639 115.700 0.002 0.000 2.584 319 S HA 0.059 4.529 4.470 0.000 0.000 0.270 319 S C 1.078 175.682 174.600 0.006 0.000 1.346 319 S CA -0.306 57.895 58.200 0.002 0.000 1.018 319 S CB 1.058 64.257 63.200 -0.002 0.000 0.899 319 S HN 0.674 nan 8.310 nan 0.000 0.542 320 T N 1.974 116.533 114.554 0.008 0.000 2.720 320 T HA -0.117 4.233 4.350 0.000 0.000 0.268 320 T C 1.712 176.421 174.700 0.016 0.000 1.037 320 T CA 1.863 63.972 62.100 0.017 0.000 1.144 320 T CB -0.676 68.201 68.868 0.016 0.000 0.864 320 T HN 0.541 nan 8.240 nan 0.000 0.444 321 L N 0.719 121.944 121.223 0.002 0.000 2.056 321 L HA -0.089 4.251 4.340 0.000 0.000 0.207 321 L C 2.543 179.406 176.870 -0.011 0.000 1.078 321 L CA 1.173 56.006 54.840 -0.011 0.000 0.749 321 L CB -0.584 41.463 42.059 -0.021 0.000 0.901 321 L HN 0.105 nan 8.230 nan 0.000 0.433 322 D N 0.175 120.572 120.400 -0.006 0.000 2.144 322 D HA -0.127 4.513 4.640 0.000 0.000 0.200 322 D C 2.254 178.556 176.300 0.003 0.000 0.978 322 D CA 1.415 55.412 54.000 -0.005 0.000 0.833 322 D CB -0.021 40.777 40.800 -0.004 0.000 0.961 322 D HN 0.286 nan 8.370 nan 0.000 0.470 323 A N 0.968 123.795 122.820 0.013 0.000 1.877 323 A HA -0.094 4.226 4.320 0.000 0.000 0.216 323 A C 2.315 179.926 177.584 0.044 0.000 1.186 323 A CA 2.360 54.413 52.037 0.026 0.000 0.620 323 A CB -0.822 18.196 19.000 0.030 0.000 0.822 323 A HN 0.236 nan 8.150 nan 0.000 0.443 324 A N -0.809 122.041 122.820 0.051 0.000 1.933 324 A HA -0.164 4.156 4.320 0.000 0.000 0.218 324 A C 1.957 179.551 177.584 0.016 0.000 1.175 324 A CA 1.780 53.865 52.037 0.080 0.000 0.628 324 A CB -0.485 18.550 19.000 0.057 0.000 0.814 324 A HN 0.441 nan 8.150 nan 0.000 0.444 325 E N 0.341 120.528 120.200 -0.022 0.000 2.086 325 E HA -0.217 4.133 4.350 0.000 0.000 0.200 325 E C 1.945 178.535 176.600 -0.016 0.000 1.012 325 E CA 1.456 57.833 56.400 -0.038 0.000 0.812 325 E CB -0.280 29.401 29.700 -0.032 0.000 0.743 325 E HN 0.645 nan 8.360 nan 0.000 0.453 326 K N -0.105 120.299 120.400 0.006 0.000 2.097 326 K HA -0.082 4.238 4.320 0.000 0.000 0.206 326 K C 2.112 178.726 176.600 0.024 0.000 1.049 326 K CA 0.938 57.231 56.287 0.010 0.000 0.933 326 K CB -0.117 32.391 32.500 0.012 0.000 0.717 326 K HN 0.060 nan 8.250 nan 0.000 0.442 327 A N 1.852 124.709 122.820 0.062 0.000 1.883 327 A HA -0.189 4.131 4.320 0.000 0.000 0.217 327 A C 2.032 179.663 177.584 0.079 0.000 1.186 327 A CA 1.355 53.455 52.037 0.105 0.000 0.624 327 A CB -0.450 18.695 19.000 0.241 0.000 0.822 327 A HN 0.096 nan 8.150 nan 0.000 0.444 328 I N 0.035 120.628 120.570 0.038 0.000 2.113 328 I HA -0.247 3.923 4.170 0.000 0.000 0.238 328 I C 2.995 179.091 176.117 -0.035 0.000 1.070 328 I CA 1.556 62.843 61.300 -0.021 0.000 1.332 328 I CB -1.852 36.094 38.000 -0.090 0.000 1.044 328 I HN 0.355 nan 8.210 nan 0.000 0.402 329 A N 1.019 123.819 122.820 -0.032 0.000 1.948 329 A HA -0.184 4.136 4.320 0.000 0.000 0.220 329 A C 2.563 180.132 177.584 -0.024 0.000 1.177 329 A CA 2.337 54.354 52.037 -0.032 0.000 0.636 329 A CB -0.838 18.149 19.000 -0.023 0.000 0.815 329 A HN 0.475 nan 8.150 nan 0.000 0.449 330 A N -0.297 122.517 122.820 -0.010 0.000 1.902 330 A HA -0.067 4.253 4.320 0.000 0.000 0.217 330 A C 2.123 179.698 177.584 -0.016 0.000 1.181 330 A CA 1.560 53.592 52.037 -0.009 0.000 0.623 330 A CB -0.538 18.463 19.000 0.001 0.000 0.818 330 A HN 0.499 nan 8.150 nan 0.000 0.443 331 I N -0.944 119.618 120.570 -0.014 0.000 2.202 331 I HA -0.192 3.978 4.170 0.000 0.000 0.242 331 I C 2.826 178.916 176.117 -0.045 0.000 1.091 331 I CA 1.774 63.061 61.300 -0.023 0.000 1.368 331 I CB -0.362 37.633 38.000 -0.008 0.000 1.058 331 I HN 0.439 nan 8.210 nan 0.000 0.410 332 T N 0.344 114.861 114.554 -0.062 0.000 2.788 332 T HA -0.227 4.123 4.350 0.000 0.000 0.268 332 T C 2.187 176.855 174.700 -0.054 0.000 1.044 332 T CA 1.346 63.400 62.100 -0.077 0.000 1.139 332 T CB -0.216 68.588 68.868 -0.107 0.000 0.867 332 T HN 0.188 nan 8.240 nan 0.000 0.454 333 R N -0.139 120.337 120.500 -0.040 0.000 2.096 333 R HA -0.032 4.308 4.340 0.000 0.000 0.235 333 R C 2.413 178.696 176.300 -0.028 0.000 1.127 333 R CA 1.457 57.539 56.100 -0.030 0.000 0.968 333 R CB -0.588 29.698 30.300 -0.023 0.000 0.861 333 R HN 0.475 nan 8.270 nan 0.000 0.440 334 L N 0.375 121.580 121.223 -0.029 0.000 2.023 334 L HA -0.088 4.252 4.340 0.000 0.000 0.205 334 L C 2.299 179.150 176.870 -0.030 0.000 1.073 334 L CA 2.167 56.991 54.840 -0.027 0.000 0.745 334 L CB -1.103 40.940 42.059 -0.026 0.000 0.900 334 L HN 0.025 nan 8.230 nan 0.000 0.435 335 S N -0.667 115.010 115.700 -0.038 0.000 2.372 335 S HA -0.309 4.161 4.470 0.000 0.000 0.227 335 S C 2.046 176.622 174.600 -0.040 0.000 1.044 335 S CA 2.316 60.490 58.200 -0.043 0.000 1.050 335 S CB -0.323 62.843 63.200 -0.056 0.000 0.901 335 S HN 0.551 nan 8.310 nan 0.000 0.447 336 M N 0.458 120.034 119.600 -0.039 0.000 2.099 336 M HA -0.087 4.393 4.480 0.000 0.000 0.262 336 M C 1.891 178.177 176.300 -0.023 0.000 1.067 336 M CA 1.661 56.942 55.300 -0.033 0.000 1.124 336 M CB -0.694 31.888 32.600 -0.030 0.000 1.353 336 M HN 0.227 nan 8.290 nan 0.000 0.410 337 D N 0.949 121.336 120.400 -0.021 0.000 2.158 337 D HA -0.140 4.500 4.640 0.000 0.000 0.197 337 D C 1.624 177.916 176.300 -0.014 0.000 0.995 337 D CA 1.278 55.269 54.000 -0.015 0.000 0.846 337 D CB -0.293 40.498 40.800 -0.015 0.000 0.941 337 D HN 0.580 nan 8.370 nan 0.000 0.456 338 I N -4.666 115.894 120.570 -0.017 0.000 3.883 338 I HA 0.370 4.540 4.170 0.000 0.000 0.326 338 I C 1.169 177.277 176.117 -0.015 0.000 1.283 338 I CA 0.351 61.643 61.300 -0.014 0.000 1.161 338 I CB 0.221 38.212 38.000 -0.015 0.000 1.012 338 I HN 0.004 nan 8.210 nan 0.000 0.421 339 G N 2.037 110.827 108.800 -0.018 0.000 2.136 339 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 339 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 339 G C 0.123 175.010 174.900 -0.022 0.000 0.989 339 G CA -0.158 44.931 45.100 -0.017 0.000 0.682 339 G HN 0.328 nan 8.290 nan 0.000 0.522 340 I N 2.219 122.772 120.570 -0.029 0.000 2.752 340 I HA 0.122 4.292 4.170 0.000 0.000 0.289 340 I C -1.197 174.895 176.117 -0.043 0.000 1.197 340 I CA -1.809 59.469 61.300 -0.036 0.000 1.432 340 I CB -0.109 37.865 38.000 -0.044 0.000 1.359 340 I HN 0.030 nan 8.210 nan 0.000 0.571 341 P HA 0.092 nan 4.420 nan 0.000 0.271 341 P C -0.100 177.149 177.300 -0.085 0.000 1.216 341 P CA -0.275 62.797 63.100 -0.046 0.000 0.771 341 P CB 0.842 32.522 31.700 -0.033 0.000 0.864 342 Q N 0.867 120.578 119.800 -0.148 0.000 2.396 342 Q HA 0.038 4.378 4.340 0.000 0.000 0.209 342 Q C -0.061 175.623 176.000 -0.526 0.000 0.906 342 Q CA 0.935 56.536 55.803 -0.336 0.000 0.927 342 Q CB 0.033 28.496 28.738 -0.458 0.000 1.069 342 Q HN 0.691 nan 8.270 nan 0.000 0.523 343 H N -0.451 118.585 119.070 -0.057 0.000 2.658 343 H HA 0.252 4.808 4.556 0.000 0.000 0.337 343 H C 0.832 176.057 175.328 -0.172 0.000 1.009 343 H CA -0.373 55.602 56.048 -0.122 0.000 1.231 343 H CB 1.517 31.175 29.762 -0.173 0.000 1.508 343 H HN -0.149 nan 8.280 nan 0.000 0.517 344 L N 1.363 122.557 121.223 -0.050 0.000 2.129 344 L HA -0.229 4.111 4.340 0.000 0.000 0.212 344 L C 2.732 179.484 176.870 -0.196 0.000 1.087 344 L CA 1.302 56.112 54.840 -0.050 0.000 0.757 344 L CB -0.227 41.912 42.059 0.134 0.000 0.896 344 L HN 0.636 nan 8.230 nan 0.000 0.434 345 R N 0.394 120.567 120.500 -0.546 0.000 2.139 345 R HA -0.205 4.135 4.340 0.000 0.000 0.243 345 R C 1.066 177.189 176.300 -0.295 0.000 1.145 345 R CA 1.894 57.581 56.100 -0.688 0.000 0.976 345 R CB -0.170 29.475 30.300 -1.091 0.000 0.866 345 R HN 0.406 nan 8.270 nan 0.000 0.449 346 D N -0.111 120.171 120.400 -0.196 0.000 2.340 346 D HA -0.006 4.634 4.640 0.000 0.000 0.220 346 D C 0.451 176.694 176.300 -0.096 0.000 1.039 346 D CA 0.269 54.202 54.000 -0.113 0.000 0.866 346 D CB 0.485 41.251 40.800 -0.058 0.000 0.913 346 D HN 0.178 nan 8.370 nan 0.000 0.523 347 L N -0.489 120.660 121.223 -0.124 0.000 2.910 347 L HA 0.289 4.629 4.340 0.000 0.000 0.252 347 L C 1.448 178.193 176.870 -0.207 0.000 1.195 347 L CA 0.084 54.850 54.840 -0.123 0.000 1.003 347 L CB -0.238 41.764 42.059 -0.095 0.000 1.328 347 L HN 0.053 nan 8.230 nan 0.000 0.540 348 G N 0.315 108.990 108.800 -0.208 0.000 2.143 348 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 348 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 348 G C 0.378 174.987 174.900 -0.485 0.000 0.991 348 G CA 0.365 45.320 45.100 -0.241 0.000 0.689 348 G HN 0.169 nan 8.290 nan 0.000 0.522 349 V N 0.394 120.002 119.914 -0.511 0.000 2.775 349 V HA 0.441 4.561 4.120 0.000 0.000 0.299 349 V C 0.674 176.746 176.094 -0.037 0.000 1.062 349 V CA 0.114 62.102 62.300 -0.520 0.000 1.063 349 V CB 1.425 33.179 31.823 -0.114 0.000 0.994 349 V HN 0.348 nan 8.190 nan 0.000 0.483 350 K N 3.188 123.591 120.400 0.004 0.000 2.292 350 K HA 0.404 4.724 4.320 0.000 0.000 0.257 350 K C 0.600 176.869 176.600 -0.551 0.000 0.940 350 K CA -0.651 55.577 56.287 -0.099 0.000 0.811 350 K CB 2.387 34.860 32.500 -0.045 0.000 1.120 350 K HN 0.581 nan 8.250 nan 0.000 0.428 351 E N 0.750 120.452 120.200 -0.830 0.000 2.130 351 E HA -0.193 4.157 4.350 0.000 0.000 0.196 351 E C 1.357 177.315 176.600 -1.071 0.000 0.998 351 E CA 2.091 57.567 56.400 -1.540 0.000 0.806 351 E CB -0.081 29.043 29.700 -0.959 0.000 0.738 351 E HN 0.710 nan 8.360 nan 0.000 0.459 352 T N -0.251 113.980 114.554 -0.538 0.000 2.946 352 T HA -0.135 4.215 4.350 0.000 0.000 0.271 352 T C 1.176 175.737 174.700 -0.233 0.000 1.104 352 T CA 1.050 62.971 62.100 -0.299 0.000 1.114 352 T CB -0.046 68.713 68.868 -0.182 0.000 0.867 352 T HN -0.013 nan 8.240 nan 0.000 0.513 353 D N 0.057 120.278 120.400 -0.299 0.000 2.350 353 D HA 0.157 4.798 4.640 0.000 0.000 0.213 353 D C 1.176 177.490 176.300 0.024 0.000 1.031 353 D CA 0.060 54.007 54.000 -0.088 0.000 0.861 353 D CB -0.106 40.700 40.800 0.010 0.000 0.926 353 D HN 0.319 nan 8.370 nan 0.000 0.520 354 F N 1.042 120.908 119.950 -0.140 0.000 2.134 354 F HA -0.007 4.520 4.527 0.000 0.000 0.299 354 F C -0.402 175.370 175.800 -0.046 0.000 1.097 354 F CA 0.168 58.052 58.000 -0.194 0.000 1.264 354 F CB -2.124 36.808 39.000 -0.113 0.000 1.001 354 F HN 0.078 nan 8.300 nan 0.000 0.479 355 P HA -0.219 nan 4.420 nan 0.000 0.215 355 P C 1.701 179.081 177.300 0.134 0.000 1.157 355 P CA 1.487 64.668 63.100 0.136 0.000 0.868 355 P CB -0.338 31.421 31.700 0.098 0.000 0.788 356 Y N -0.258 120.054 120.300 0.021 0.000 2.181 356 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 356 Y C 2.277 178.193 175.900 0.025 0.000 1.146 356 Y CA 1.620 59.726 58.100 0.010 0.000 1.164 356 Y CB -0.906 37.543 38.460 -0.019 0.000 0.982 356 Y HN -0.201 nan 8.280 nan 0.000 0.515 357 M N -0.368 119.201 119.600 -0.052 0.000 2.117 357 M HA -0.214 4.266 4.480 0.000 0.000 0.262 357 M C 2.431 178.750 176.300 0.031 0.000 1.065 357 M CA 1.730 56.970 55.300 -0.099 0.000 1.114 357 M CB -0.509 31.979 32.600 -0.186 0.000 1.361 357 M HN 0.462 nan 8.290 nan 0.000 0.408 358 A N -0.323 122.569 122.820 0.120 0.000 1.930 358 A HA -0.192 4.128 4.320 0.000 0.000 0.217 358 A C 1.996 179.557 177.584 -0.040 0.000 1.175 358 A CA 1.694 53.781 52.037 0.082 0.000 0.627 358 A CB -0.703 18.354 19.000 0.095 0.000 0.815 358 A HN 0.545 nan 8.150 nan 0.000 0.443 359 E N -0.871 119.286 120.200 -0.072 0.000 2.077 359 E HA -0.165 4.185 4.350 0.000 0.000 0.193 359 E C 1.852 178.371 176.600 -0.135 0.000 0.989 359 E CA 1.249 57.596 56.400 -0.090 0.000 0.800 359 E CB -0.128 29.529 29.700 -0.072 0.000 0.746 359 E HN 0.480 nan 8.360 nan 0.000 0.452 360 M N -0.177 119.273 119.600 -0.249 0.000 2.349 360 M HA 0.001 4.481 4.480 0.000 0.000 0.266 360 M C 2.264 178.513 176.300 -0.086 0.000 1.076 360 M CA 0.823 55.997 55.300 -0.211 0.000 1.126 360 M CB -0.550 31.828 32.600 -0.372 0.000 1.392 360 M HN 0.129 nan 8.290 nan 0.000 0.440 361 A N 0.071 122.844 122.820 -0.077 0.000 1.897 361 A HA -0.065 4.255 4.320 0.000 0.000 0.215 361 A C 2.136 179.668 177.584 -0.086 0.000 1.181 361 A CA 0.931 52.931 52.037 -0.061 0.000 0.620 361 A CB -0.765 18.175 19.000 -0.100 0.000 0.821 361 A HN 0.437 nan 8.150 nan 0.000 0.443 362 L N -1.207 119.952 121.223 -0.107 0.000 2.551 362 L HA -0.035 4.305 4.340 0.000 0.000 0.228 362 L C 1.834 178.727 176.870 0.038 0.000 1.153 362 L CA 0.942 55.745 54.840 -0.061 0.000 0.851 362 L CB -0.122 41.904 42.059 -0.055 0.000 0.959 362 L HN 0.399 nan 8.230 nan 0.000 0.451 363 K N -1.207 119.210 120.400 0.028 0.000 2.354 363 K HA 0.019 4.339 4.320 0.000 0.000 0.194 363 K C 0.521 177.169 176.600 0.081 0.000 1.045 363 K CA -0.275 56.044 56.287 0.053 0.000 1.026 363 K CB 0.357 32.874 32.500 0.028 0.000 0.866 363 K HN 0.165 nan 8.250 nan 0.000 0.530 364 D N 0.281 120.736 120.400 0.091 0.000 2.443 364 D HA -0.043 4.597 4.640 0.000 0.000 0.239 364 D C 0.964 177.360 176.300 0.160 0.000 1.136 364 D CA 0.271 54.350 54.000 0.132 0.000 0.879 364 D CB 1.455 42.357 40.800 0.170 0.000 1.195 364 D HN 0.230 nan 8.370 nan 0.000 0.443 365 G N 3.533 112.424 108.800 0.151 0.000 2.501 365 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 365 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 365 G C 1.313 176.325 174.900 0.187 0.000 1.114 365 G CA 0.508 45.699 45.100 0.152 0.000 0.757 365 G HN 0.600 nan 8.290 nan 0.000 0.559 366 N N 0.306 119.126 118.700 0.200 0.000 2.416 366 N HA 0.199 4.939 4.740 0.000 0.000 0.177 366 N C 2.348 178.002 175.510 0.240 0.000 1.036 366 N CA 0.602 53.769 53.050 0.195 0.000 0.901 366 N CB -0.014 38.583 38.487 0.183 0.000 0.976 366 N HN 0.291 nan 8.380 nan 0.000 0.444 367 A N 0.476 123.466 122.820 0.284 0.000 1.972 367 A HA -0.131 4.189 4.320 0.000 0.000 0.219 367 A C 1.835 179.638 177.584 0.364 0.000 1.169 367 A CA 0.874 53.152 52.037 0.402 0.000 0.635 367 A CB -0.812 18.386 19.000 0.329 0.000 0.810 367 A HN 0.397 nan 8.150 nan 0.000 0.446 368 F N 1.957 122.008 119.950 0.169 0.000 2.269 368 F HA -0.133 4.394 4.527 0.000 0.000 0.301 368 F C 2.305 178.152 175.800 0.079 0.000 1.082 368 F CA 1.727 59.800 58.000 0.120 0.000 1.360 368 F CB -0.048 39.011 39.000 0.098 0.000 1.041 368 F HN 0.274 nan 8.300 nan 0.000 0.512 369 S N -1.141 114.568 115.700 0.016 0.000 2.575 369 S HA 0.006 4.476 4.470 0.000 0.000 0.215 369 S C 0.754 175.276 174.600 -0.130 0.000 0.966 369 S CA -0.478 57.671 58.200 -0.084 0.000 0.911 369 S CB -0.918 62.327 63.200 0.075 0.000 0.780 369 S HN 0.421 nan 8.310 nan 0.000 0.514 370 N N 3.262 121.861 118.700 -0.169 0.000 2.483 370 N HA 0.079 4.819 4.740 0.000 0.000 0.264 370 N C -1.594 173.736 175.510 -0.300 0.000 1.197 370 N CA -1.027 51.848 53.050 -0.292 0.000 0.927 370 N CB 1.253 39.311 38.487 -0.715 0.000 1.065 370 N HN 0.099 nan 8.380 nan 0.000 0.461 371 P HA -0.074 nan 4.420 nan 0.000 0.223 371 P C 0.076 177.263 177.300 -0.189 0.000 1.151 371 P CA 0.971 63.967 63.100 -0.173 0.000 0.787 371 P CB 0.342 31.976 31.700 -0.110 0.000 0.788 372 R N 0.864 121.218 120.500 -0.243 0.000 2.265 372 R HA 0.280 4.620 4.340 0.000 0.000 0.328 372 R C -0.155 176.048 176.300 -0.161 0.000 0.969 372 R CA -0.667 55.306 56.100 -0.212 0.000 0.832 372 R CB 0.668 30.781 30.300 -0.313 0.000 1.139 372 R HN -0.224 nan 8.270 nan 0.000 0.457 373 K N 3.202 123.566 120.400 -0.062 0.000 2.310 373 K HA 0.234 4.554 4.320 0.000 0.000 0.290 373 K C -0.387 176.324 176.600 0.185 0.000 1.077 373 K CA -0.123 56.200 56.287 0.061 0.000 0.922 373 K CB 0.950 33.470 32.500 0.034 0.000 1.057 373 K HN 0.797 nan 8.250 nan 0.000 0.479 374 G N 2.621 111.653 108.800 0.387 0.000 2.938 374 G HA2 0.340 4.300 3.960 0.000 0.000 0.258 374 G HA3 0.340 4.300 3.960 0.000 0.000 0.258 374 G C -1.026 174.009 174.900 0.225 0.000 1.356 374 G CA -0.832 44.497 45.100 0.382 0.000 1.052 374 G HN 0.834 nan 8.290 nan 0.000 0.550 375 N N -2.023 116.761 118.700 0.141 0.000 2.697 375 N HA 0.219 4.959 4.740 0.000 0.000 0.272 375 N C 0.204 175.715 175.510 0.003 0.000 1.381 375 N CA -0.617 52.472 53.050 0.066 0.000 0.797 375 N CB 2.348 40.876 38.487 0.069 0.000 1.523 375 N HN 0.381 nan 8.380 nan 0.000 0.518 376 E N 0.184 120.383 120.200 -0.001 0.000 2.097 376 E HA -0.260 4.090 4.350 0.000 0.000 0.196 376 E C 1.438 178.040 176.600 0.002 0.000 1.000 376 E CA 2.097 58.491 56.400 -0.010 0.000 0.804 376 E CB -0.064 29.643 29.700 0.012 0.000 0.740 376 E HN 0.517 nan 8.360 nan 0.000 0.454 377 Q N 0.313 120.125 119.800 0.020 0.000 2.170 377 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 377 Q C 1.790 177.796 176.000 0.010 0.000 0.976 377 Q CA 1.300 57.120 55.803 0.027 0.000 0.858 377 Q CB 0.040 28.800 28.738 0.037 0.000 0.907 377 Q HN 0.283 nan 8.270 nan 0.000 0.433 378 E N -0.082 120.120 120.200 0.003 0.000 2.158 378 E HA -0.049 4.301 4.350 0.000 0.000 0.191 378 E C 1.746 178.228 176.600 -0.197 0.000 0.982 378 E CA 0.503 56.892 56.400 -0.019 0.000 0.823 378 E CB 0.101 29.871 29.700 0.116 0.000 0.766 378 E HN 0.326 nan 8.360 nan 0.000 0.468 379 I N 0.830 121.261 120.570 -0.232 0.000 2.252 379 I HA -0.227 3.943 4.170 0.000 0.000 0.245 379 I C 2.462 178.425 176.117 -0.257 0.000 1.102 379 I CA 0.828 61.906 61.300 -0.371 0.000 1.385 379 I CB -0.237 37.538 38.000 -0.375 0.000 1.064 379 I HN 0.094 nan 8.210 nan 0.000 0.414 380 A N 0.824 123.623 122.820 -0.035 0.000 1.940 380 A HA -0.200 4.120 4.320 0.000 0.000 0.219 380 A C 2.520 180.083 177.584 -0.035 0.000 1.176 380 A CA 1.904 53.997 52.037 0.093 0.000 0.631 380 A CB -0.764 18.319 19.000 0.138 0.000 0.814 380 A HN 0.448 nan 8.150 nan 0.000 0.446 381 A N -0.030 122.750 122.820 -0.067 0.000 1.933 381 A HA -0.067 4.253 4.320 0.000 0.000 0.218 381 A C 2.082 179.587 177.584 -0.132 0.000 1.175 381 A CA 1.472 53.471 52.037 -0.063 0.000 0.628 381 A CB -0.592 18.394 19.000 -0.023 0.000 0.814 381 A HN 0.522 nan 8.150 nan 0.000 0.444 382 I N -1.826 118.597 120.570 -0.245 0.000 2.179 382 I HA -0.240 3.930 4.170 0.000 0.000 0.242 382 I C 2.213 178.103 176.117 -0.380 0.000 1.088 382 I CA 1.251 62.361 61.300 -0.317 0.000 1.357 382 I CB -0.475 37.244 38.000 -0.469 0.000 1.051 382 I HN 0.253 nan 8.210 nan 0.000 0.409 383 F N 0.995 120.677 119.950 -0.446 0.000 2.120 383 F HA -0.234 4.293 4.527 0.000 0.000 0.300 383 F C 2.736 178.128 175.800 -0.679 0.000 1.095 383 F CA 1.615 59.183 58.000 -0.719 0.000 1.249 383 F CB -0.681 37.529 39.000 -1.317 0.000 0.995 383 F HN -0.068 nan 8.300 nan 0.000 0.480 384 R N 0.113 120.419 120.500 -0.323 0.000 2.115 384 R HA -0.158 4.182 4.340 0.000 0.000 0.230 384 R C 2.068 178.378 176.300 0.016 0.000 1.111 384 R CA 1.344 57.407 56.100 -0.062 0.000 0.976 384 R CB -0.173 30.134 30.300 0.012 0.000 0.870 384 R HN 0.365 nan 8.270 nan 0.000 0.445 385 Q N -1.118 118.626 119.800 -0.092 0.000 2.245 385 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 385 Q C 1.507 177.267 176.000 -0.400 0.000 0.955 385 Q CA 1.168 56.903 55.803 -0.112 0.000 0.870 385 Q CB 0.308 29.020 28.738 -0.043 0.000 0.945 385 Q HN 0.354 nan 8.270 nan 0.000 0.461 386 A N -0.211 122.280 122.820 -0.549 0.000 2.275 386 A HA 0.085 4.405 4.320 0.000 0.000 0.212 386 A C 0.385 177.926 177.584 -0.072 0.000 1.201 386 A CA -0.314 51.337 52.037 -0.645 0.000 0.843 386 A CB -0.126 18.582 19.000 -0.486 0.000 0.873 386 A HN 0.258 nan 8.150 nan 0.000 0.492 387 F N 0.000 119.914 119.950 -0.059 0.000 2.286 387 F HA 0.000 4.527 4.527 0.000 0.000 0.279 387 F CA 0.000 58.062 58.000 0.103 0.000 1.383 387 F CB 0.000 39.108 39.000 0.179 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574