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 2inf_1_B DATA FIRST_RESID 6 DATA SEQUENCE TFNETFLKAA RGEKADHTPV WYMRQAGRSQ PEYRKLKEKY GLFEITHQPE DATA SEQUENCE LCAYVTRLPV EQYGVDAAIL YKDIMTPLPS IGVDVEIKNG IGPVIDQPIR DATA SEQUENCE SLADIEKLGQ IDPEQDVPYV LETIKLLVNE QLNVPLIGFS GAPFTLASYM DATA SEQUENCE TEGGPSKNYN KTKAFMYSMP DAWNLLMSKL ADMIIVYVKA QIKAGAKAIQ DATA SEQUENCE IFDSWVGALN QADYRTYIKP VMNRIFSELA KENVPLIMFG VGASHLAGDW DATA SEQUENCE HDLPLDVVGL DWRLGIDEAR SKGITKTVQG NLDPSILLAP WEVIEQKTKE DATA SEQUENCE ILDQGMESDG FIFNLGHGVF PDVSPEVLKK LTAFVHEYSQ NKKM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.769 174.700 0.114 0.000 1.109 6 T CA 0.000 62.151 62.100 0.085 0.000 1.349 6 T CB 0.000 68.903 68.868 0.059 0.000 0.612 7 F N 3.473 123.428 119.950 0.008 0.000 2.607 7 F HA 0.199 4.726 4.527 -0.000 0.000 0.374 7 F C 0.936 176.747 175.800 0.019 0.000 1.104 7 F CA 0.041 58.047 58.000 0.010 0.000 1.296 7 F CB 0.412 39.416 39.000 0.006 0.000 1.085 7 F HN 0.633 nan 8.300 nan 0.000 0.584 8 N N 5.053 123.422 118.700 -0.552 0.000 2.415 8 N HA 0.032 4.772 4.740 -0.000 0.000 0.246 8 N C 0.202 175.518 175.510 -0.324 0.000 1.078 8 N CA -0.142 52.711 53.050 -0.328 0.000 0.942 8 N CB 0.408 38.746 38.487 -0.248 0.000 1.140 8 N HN 0.829 nan 8.380 nan 0.000 0.501 9 E N 2.112 122.296 120.200 -0.027 0.000 2.476 9 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 9 E C 0.712 177.341 176.600 0.048 0.000 1.029 9 E CA 0.038 56.499 56.400 0.101 0.000 0.896 9 E CB 0.426 30.244 29.700 0.197 0.000 1.012 9 E HN 0.649 nan 8.360 nan 0.000 0.475 10 T N 0.640 115.185 114.554 -0.015 0.000 2.665 10 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 10 T C 1.346 176.032 174.700 -0.025 0.000 1.035 10 T CA 1.349 63.389 62.100 -0.101 0.000 1.151 10 T CB -0.356 68.334 68.868 -0.296 0.000 0.862 10 T HN 0.324 nan 8.240 nan 0.000 0.438 11 F N 1.587 121.497 119.950 -0.068 0.000 2.126 11 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 11 F C 1.931 177.726 175.800 -0.009 0.000 1.096 11 F CA 1.192 59.176 58.000 -0.026 0.000 1.255 11 F CB -0.428 38.557 39.000 -0.025 0.000 0.997 11 F HN 0.058 nan 8.300 nan 0.000 0.479 12 L N -0.040 121.194 121.223 0.020 0.000 2.093 12 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 12 L C 2.398 179.201 176.870 -0.112 0.000 1.085 12 L CA 1.314 56.122 54.840 -0.054 0.000 0.755 12 L CB -0.645 41.486 42.059 0.120 0.000 0.904 12 L HN 0.091 nan 8.230 nan 0.000 0.435 13 K N 0.339 120.695 120.400 -0.073 0.000 2.002 13 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 13 K C 2.302 178.840 176.600 -0.103 0.000 1.048 13 K CA 1.409 57.655 56.287 -0.069 0.000 0.930 13 K CB -0.390 32.080 32.500 -0.050 0.000 0.714 13 K HN 0.233 nan 8.250 nan 0.000 0.438 14 A N 1.732 124.468 122.820 -0.139 0.000 1.892 14 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 14 A C 2.418 179.906 177.584 -0.161 0.000 1.188 14 A CA 2.199 54.157 52.037 -0.132 0.000 0.631 14 A CB -0.959 17.952 19.000 -0.149 0.000 0.822 14 A HN 0.381 nan 8.150 nan 0.000 0.447 15 A N -0.578 122.064 122.820 -0.296 0.000 1.972 15 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 15 A C 2.147 179.648 177.584 -0.139 0.000 1.169 15 A CA 1.482 53.355 52.037 -0.274 0.000 0.635 15 A CB -0.388 18.346 19.000 -0.443 0.000 0.810 15 A HN 0.555 nan 8.150 nan 0.000 0.446 16 R N -1.199 119.234 120.500 -0.112 0.000 2.310 16 R HA 0.197 4.537 4.340 -0.000 0.000 0.202 16 R C 1.029 177.303 176.300 -0.042 0.000 0.933 16 R CA 0.436 56.498 56.100 -0.062 0.000 1.054 16 R CB -0.158 30.113 30.300 -0.047 0.000 0.985 16 R HN 0.640 nan 8.270 nan 0.000 0.489 17 G N 2.118 110.892 108.800 -0.042 0.000 2.273 17 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 17 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 17 G C -0.441 174.452 174.900 -0.012 0.000 1.047 17 G CA 0.254 45.345 45.100 -0.015 0.000 0.869 17 G HN 0.400 nan 8.290 nan 0.000 0.502 18 E N -0.639 119.547 120.200 -0.023 0.000 2.202 18 E HA 0.521 4.871 4.350 -0.000 0.000 0.272 18 E C 0.334 176.924 176.600 -0.018 0.000 0.951 18 E CA -1.185 55.205 56.400 -0.018 0.000 0.813 18 E CB 1.094 30.782 29.700 -0.020 0.000 1.151 18 E HN 0.092 nan 8.360 nan 0.000 0.398 19 K N 1.400 121.794 120.400 -0.011 0.000 2.530 19 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 19 K C -1.088 175.497 176.600 -0.025 0.000 1.004 19 K CA 0.386 56.666 56.287 -0.010 0.000 1.071 19 K CB 0.304 32.801 32.500 -0.005 0.000 0.876 19 K HN 0.535 nan 8.250 nan 0.000 0.487 20 A N 3.415 126.214 122.820 -0.036 0.000 2.566 20 A HA 0.374 4.694 4.320 -0.000 0.000 0.292 20 A C -0.467 177.085 177.584 -0.054 0.000 1.112 20 A CA -0.778 51.218 52.037 -0.068 0.000 0.707 20 A CB 1.101 20.019 19.000 -0.136 0.000 1.302 20 A HN 0.749 nan 8.150 nan 0.000 0.409 21 D N 0.277 120.648 120.400 -0.049 0.000 2.347 21 D HA 0.106 4.746 4.640 -0.000 0.000 0.213 21 D C 0.581 176.936 176.300 0.092 0.000 0.985 21 D CA 1.581 55.597 54.000 0.026 0.000 0.879 21 D CB 0.042 40.881 40.800 0.064 0.000 0.919 21 D HN 0.632 nan 8.370 nan 0.000 0.526 22 H N -2.657 116.413 119.070 0.000 0.000 2.990 22 H HA 0.391 4.947 4.556 -0.000 0.000 0.336 22 H C -1.179 174.180 175.328 0.051 0.000 1.306 22 H CA -0.872 55.188 56.048 0.020 0.000 1.118 22 H CB 0.573 30.335 29.762 -0.000 0.000 1.856 22 H HN -0.333 nan 8.280 nan 0.000 0.538 23 T N 4.464 119.128 114.554 0.183 0.000 2.780 23 T HA 0.253 4.603 4.350 -0.000 0.000 0.294 23 T C -2.367 172.432 174.700 0.165 0.000 0.949 23 T CA -1.006 61.139 62.100 0.076 0.000 1.074 23 T CB 0.919 69.831 68.868 0.073 0.000 0.910 23 T HN 0.359 nan 8.240 nan 0.000 0.501 24 P HA 0.318 nan 4.420 nan 0.000 0.275 24 P C -1.105 176.300 177.300 0.176 0.000 1.227 24 P CA -0.360 62.852 63.100 0.187 0.000 0.781 24 P CB 0.763 32.574 31.700 0.185 0.000 0.906 25 V N 3.454 123.500 119.914 0.220 0.000 2.709 25 V HA 0.668 4.788 4.120 -0.000 0.000 0.308 25 V C -0.199 175.915 176.094 0.034 0.000 1.062 25 V CA -0.476 61.852 62.300 0.046 0.000 0.901 25 V CB 2.111 33.890 31.823 -0.074 0.000 1.003 25 V HN 0.784 nan 8.190 nan 0.000 0.425 26 W N 3.333 124.406 121.300 -0.377 0.000 3.042 26 W HA 0.783 5.443 4.660 -0.000 0.000 0.342 26 W C -2.734 173.408 176.519 -0.629 0.000 1.240 26 W CA -1.317 55.743 57.345 -0.476 0.000 1.166 26 W CB 1.387 30.690 29.460 -0.262 0.000 1.469 26 W HN 0.532 nan 8.180 nan 0.000 0.579 27 Y N 1.459 121.755 120.300 -0.008 0.000 2.391 27 Y HA 0.421 4.971 4.550 -0.000 0.000 0.341 27 Y C 0.804 176.586 175.900 -0.196 0.000 0.965 27 Y CA -1.443 56.484 58.100 -0.288 0.000 1.067 27 Y CB 2.237 40.614 38.460 -0.138 0.000 1.199 27 Y HN 0.056 nan 8.280 nan 0.000 0.450 28 M N 3.680 123.091 119.600 -0.315 0.000 2.260 28 M HA 0.065 4.545 4.480 -0.000 0.000 0.348 28 M C 0.487 176.794 176.300 0.010 0.000 1.342 28 M CA 0.879 56.130 55.300 -0.081 0.000 1.040 28 M CB 0.144 32.626 32.600 -0.197 0.000 1.810 28 M HN 0.801 nan 8.290 nan 0.000 0.453 29 R N 0.662 121.198 120.500 0.059 0.000 3.776 29 R HA -0.251 4.089 4.340 -0.000 0.000 0.312 29 R C 1.227 177.549 176.300 0.036 0.000 1.181 29 R CA 1.111 57.217 56.100 0.011 0.000 0.836 29 R CB -1.844 28.421 30.300 -0.059 0.000 1.324 29 R HN 0.890 nan 8.270 nan 0.000 0.501 30 Q N -0.442 119.451 119.800 0.153 0.000 2.170 30 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 30 Q C 0.690 176.753 176.000 0.106 0.000 0.976 30 Q CA 1.564 57.499 55.803 0.221 0.000 0.858 30 Q CB 0.174 29.155 28.738 0.405 0.000 0.907 30 Q HN 0.411 nan 8.270 nan 0.000 0.433 31 A N 0.669 123.506 122.820 0.029 0.000 2.252 31 A HA 0.660 4.980 4.320 -0.000 0.000 0.309 31 A C 0.181 177.596 177.584 -0.282 0.000 1.285 31 A CA 0.256 52.223 52.037 -0.116 0.000 0.900 31 A CB 0.716 19.670 19.000 -0.076 0.000 1.157 31 A HN 0.488 nan 8.150 nan 0.000 0.536 32 G N 1.288 109.736 108.800 -0.586 0.000 2.360 32 G HA2 0.233 4.193 3.960 -0.000 0.000 0.276 32 G HA3 0.233 4.193 3.960 -0.000 0.000 0.276 32 G C 0.135 174.528 174.900 -0.845 0.000 1.256 32 G CA -0.648 43.805 45.100 -1.079 0.000 0.890 32 G HN 0.504 nan 8.290 nan 0.000 0.486 33 R N 0.329 120.582 120.500 -0.413 0.000 2.328 33 R HA 0.036 4.376 4.340 -0.000 0.000 0.207 33 R C 2.636 178.947 176.300 0.019 0.000 1.056 33 R CA 1.410 57.519 56.100 0.016 0.000 1.016 33 R CB -0.077 30.293 30.300 0.117 0.000 0.872 33 R HN 0.457 nan 8.270 nan 0.000 0.471 34 S N 0.012 115.675 115.700 -0.061 0.000 2.447 34 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 34 S C 0.662 175.265 174.600 0.004 0.000 1.006 34 S CA 0.438 58.607 58.200 -0.051 0.000 0.957 34 S CB 0.058 63.191 63.200 -0.113 0.000 0.773 34 S HN 0.269 nan 8.310 nan 0.000 0.507 35 Q N 1.607 121.423 119.800 0.027 0.000 2.278 35 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 35 Q C -2.075 173.992 176.000 0.111 0.000 0.928 35 Q CA -2.535 53.307 55.803 0.066 0.000 0.932 35 Q CB 1.485 30.247 28.738 0.041 0.000 1.221 35 Q HN 0.111 nan 8.270 nan 0.000 0.434 36 P HA -0.221 nan 4.420 nan 0.000 0.216 36 P C 0.346 177.705 177.300 0.097 0.000 1.153 36 P CA 1.343 64.492 63.100 0.082 0.000 0.858 36 P CB 0.410 32.145 31.700 0.058 0.000 0.789 37 E N -1.592 118.670 120.200 0.104 0.000 2.077 37 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 37 E C 2.040 178.733 176.600 0.156 0.000 0.989 37 E CA 1.088 57.569 56.400 0.135 0.000 0.800 37 E CB -1.284 28.508 29.700 0.154 0.000 0.746 37 E HN 0.343 nan 8.360 nan 0.000 0.452 38 Y N 1.607 121.915 120.300 0.013 0.000 2.097 38 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 38 Y C 2.053 177.971 175.900 0.031 0.000 1.152 38 Y CA 1.829 59.924 58.100 -0.008 0.000 1.136 38 Y CB 0.031 38.451 38.460 -0.067 0.000 0.975 38 Y HN -0.127 nan 8.280 nan 0.000 0.498 39 R N 0.342 120.937 120.500 0.158 0.000 2.091 39 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 39 R C 2.239 178.529 176.300 -0.017 0.000 1.136 39 R CA 1.970 58.113 56.100 0.072 0.000 0.959 39 R CB -0.317 30.058 30.300 0.126 0.000 0.856 39 R HN 0.386 nan 8.270 nan 0.000 0.437 40 K N 0.460 120.864 120.400 0.007 0.000 2.025 40 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 40 K C 2.109 178.689 176.600 -0.034 0.000 1.049 40 K CA 0.825 57.107 56.287 -0.008 0.000 0.933 40 K CB -0.252 32.258 32.500 0.016 0.000 0.714 40 K HN 0.001 nan 8.250 nan 0.000 0.438 41 L N 2.136 123.355 121.223 -0.007 0.000 2.081 41 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 41 L C 2.310 179.174 176.870 -0.011 0.000 1.080 41 L CA 1.785 56.654 54.840 0.048 0.000 0.754 41 L CB -0.239 41.880 42.059 0.099 0.000 0.893 41 L HN 0.060 nan 8.230 nan 0.000 0.433 42 K N -0.413 119.883 120.400 -0.172 0.000 2.062 42 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 42 K C 2.010 178.575 176.600 -0.058 0.000 1.051 42 K CA 1.486 57.674 56.287 -0.165 0.000 0.941 42 K CB -0.098 32.219 32.500 -0.305 0.000 0.719 42 K HN 0.638 nan 8.250 nan 0.000 0.440 43 E N 0.432 120.595 120.200 -0.062 0.000 2.150 43 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 43 E C 1.933 178.481 176.600 -0.087 0.000 0.985 43 E CA 1.024 57.395 56.400 -0.048 0.000 0.814 43 E CB 0.001 29.680 29.700 -0.036 0.000 0.752 43 E HN 0.173 nan 8.360 nan 0.000 0.466 44 K N -0.108 120.202 120.400 -0.150 0.000 1.991 44 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 44 K C 1.462 177.845 176.600 -0.361 0.000 1.045 44 K CA 1.608 57.695 56.287 -0.332 0.000 0.937 44 K CB -0.115 32.057 32.500 -0.547 0.000 0.720 44 K HN 0.252 nan 8.250 nan 0.000 0.438 45 Y N -0.485 119.806 120.300 -0.015 0.000 2.509 45 Y HA 0.221 4.771 4.550 0.000 0.000 0.270 45 Y C 0.911 176.829 175.900 0.030 0.000 1.103 45 Y CA 0.153 58.257 58.100 0.007 0.000 1.278 45 Y CB 1.070 39.535 38.460 0.008 0.000 1.087 45 Y HN 0.359 nan 8.280 nan 0.000 0.542 46 G N 0.231 109.116 108.800 0.141 0.000 2.707 46 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.686 46 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.686 46 G C 0.156 175.147 174.900 0.151 0.000 1.315 46 G CA -0.223 44.950 45.100 0.122 0.000 0.832 46 G HN 0.215 nan 8.290 nan 0.000 0.573 47 L N -0.157 121.161 121.223 0.158 0.000 2.056 47 L HA 0.097 4.437 4.340 -0.000 0.000 0.207 47 L C 2.682 179.694 176.870 0.237 0.000 1.078 47 L CA 2.320 57.275 54.840 0.191 0.000 0.749 47 L CB -0.351 41.821 42.059 0.189 0.000 0.901 47 L HN 0.661 nan 8.230 nan 0.000 0.433 48 F N 0.672 120.687 119.950 0.107 0.000 2.102 48 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 48 F C 2.560 178.439 175.800 0.132 0.000 1.105 48 F CA 1.667 59.719 58.000 0.088 0.000 1.239 48 F CB -0.068 38.890 39.000 -0.069 0.000 0.991 48 F HN 0.047 nan 8.300 nan 0.000 0.474 49 E N 0.540 120.885 120.200 0.241 0.000 2.085 49 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 49 E C 2.395 179.025 176.600 0.049 0.000 0.994 49 E CA 1.667 58.147 56.400 0.133 0.000 0.801 49 E CB -0.550 29.256 29.700 0.176 0.000 0.743 49 E HN 0.524 nan 8.360 nan 0.000 0.453 50 I N 1.076 121.708 120.570 0.104 0.000 2.676 50 I HA -0.163 4.007 4.170 -0.000 0.000 0.259 50 I C 1.954 178.209 176.117 0.229 0.000 1.194 50 I CA 1.354 62.725 61.300 0.118 0.000 1.473 50 I CB -0.042 38.017 38.000 0.098 0.000 1.096 50 I HN 0.081 nan 8.210 nan 0.000 0.443 51 T N -4.402 110.260 114.554 0.180 0.000 3.105 51 T HA 0.152 4.502 4.350 -0.000 0.000 0.253 51 T C 1.158 175.722 174.700 -0.227 0.000 1.047 51 T CA 0.115 62.274 62.100 0.098 0.000 0.944 51 T CB -0.104 68.799 68.868 0.059 0.000 1.016 51 T HN 0.348 nan 8.240 nan 0.000 0.544 52 H N -0.607 118.313 119.070 -0.250 0.000 3.329 52 H HA 0.241 4.797 4.556 -0.000 0.000 0.234 52 H C 0.385 175.606 175.328 -0.178 0.000 0.957 52 H CA -0.221 55.551 56.048 -0.461 0.000 1.066 52 H CB 0.601 29.724 29.762 -1.064 0.000 1.435 52 H HN 0.340 nan 8.280 nan 0.000 0.513 53 Q N 3.772 123.570 119.800 -0.003 0.000 2.307 53 Q HA 0.119 4.459 4.340 -0.000 0.000 0.261 53 Q C -2.090 173.930 176.000 0.033 0.000 1.051 53 Q CA -1.772 54.034 55.803 0.005 0.000 0.911 53 Q CB 1.452 30.159 28.738 -0.051 0.000 1.227 53 Q HN 0.011 nan 8.270 nan 0.000 0.418 54 P HA -0.206 nan 4.420 nan 0.000 0.216 54 P C 0.134 177.457 177.300 0.039 0.000 1.150 54 P CA 1.525 64.661 63.100 0.059 0.000 0.843 54 P CB 0.306 32.038 31.700 0.053 0.000 0.787 55 E N -0.926 119.281 120.200 0.010 0.000 2.150 55 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 55 E C 1.946 178.554 176.600 0.014 0.000 0.985 55 E CA 0.803 57.204 56.400 0.001 0.000 0.814 55 E CB -0.446 29.233 29.700 -0.036 0.000 0.752 55 E HN 0.267 nan 8.360 nan 0.000 0.466 56 L N 0.102 121.315 121.223 -0.018 0.000 2.068 56 L HA -0.149 4.191 4.340 -0.000 0.000 0.204 56 L C 2.614 179.540 176.870 0.095 0.000 1.076 56 L CA 0.611 55.454 54.840 0.005 0.000 0.753 56 L CB -0.439 41.553 42.059 -0.112 0.000 0.910 56 L HN 0.279 nan 8.230 nan 0.000 0.439 57 C N 0.258 119.619 119.300 0.101 0.000 2.413 57 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 57 C C 3.172 178.237 174.990 0.125 0.000 1.248 57 C CA 0.695 59.812 59.018 0.166 0.000 1.742 57 C CB -1.196 26.656 27.740 0.187 0.000 2.017 57 C HN 0.607 nan 8.230 nan 0.000 0.481 58 A N -0.451 122.427 122.820 0.097 0.000 1.902 58 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 58 A C 2.008 179.643 177.584 0.085 0.000 1.181 58 A CA 1.819 53.902 52.037 0.076 0.000 0.623 58 A CB -0.945 18.093 19.000 0.062 0.000 0.818 58 A HN 0.668 nan 8.150 nan 0.000 0.443 59 Y N 0.805 121.097 120.300 -0.013 0.000 2.114 59 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 59 Y C 2.311 178.195 175.900 -0.027 0.000 1.143 59 Y CA 1.895 59.982 58.100 -0.023 0.000 1.135 59 Y CB -0.654 37.788 38.460 -0.031 0.000 0.980 59 Y HN 0.048 nan 8.280 nan 0.000 0.499 60 V N 0.058 119.874 119.914 -0.164 0.000 2.252 60 V HA -0.396 3.724 4.120 -0.000 0.000 0.249 60 V C 2.320 178.287 176.094 -0.212 0.000 1.056 60 V CA 2.641 64.772 62.300 -0.283 0.000 1.022 60 V CB -1.320 30.311 31.823 -0.318 0.000 0.641 60 V HN 0.537 nan 8.190 nan 0.000 0.445 61 T N 0.724 115.238 114.554 -0.067 0.000 2.720 61 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 61 T C 1.905 176.561 174.700 -0.074 0.000 1.037 61 T CA 2.006 64.099 62.100 -0.012 0.000 1.144 61 T CB -0.320 68.577 68.868 0.049 0.000 0.864 61 T HN 0.702 nan 8.240 nan 0.000 0.444 62 R N 1.005 121.446 120.500 -0.097 0.000 2.153 62 R HA 0.195 4.535 4.340 -0.000 0.000 0.218 62 R C 2.399 178.604 176.300 -0.159 0.000 1.072 62 R CA 0.420 56.462 56.100 -0.096 0.000 0.990 62 R CB -0.725 29.549 30.300 -0.043 0.000 0.889 62 R HN 0.243 nan 8.270 nan 0.000 0.452 63 L N 1.624 122.683 121.223 -0.274 0.000 2.021 63 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 63 L C -0.581 176.089 176.870 -0.333 0.000 1.074 63 L CA 2.270 56.907 54.840 -0.339 0.000 0.760 63 L CB -1.230 40.508 42.059 -0.534 0.000 0.889 63 L HN 0.210 nan 8.230 nan 0.000 0.433 64 P HA -0.081 nan 4.420 nan 0.000 0.219 64 P C 1.990 179.122 177.300 -0.280 0.000 1.150 64 P CA 0.873 63.703 63.100 -0.449 0.000 0.814 64 P CB 0.021 31.656 31.700 -0.109 0.000 0.787 65 V N 0.718 120.554 119.914 -0.131 0.000 2.295 65 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 65 V C 2.335 178.393 176.094 -0.061 0.000 1.049 65 V CA 1.897 64.164 62.300 -0.055 0.000 1.024 65 V CB -1.319 30.468 31.823 -0.059 0.000 0.648 65 V HN 0.171 nan 8.190 nan 0.000 0.447 66 E N -0.211 119.930 120.200 -0.100 0.000 2.106 66 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 66 E C 2.321 178.869 176.600 -0.087 0.000 0.984 66 E CA 1.221 57.577 56.400 -0.074 0.000 0.806 66 E CB -0.146 29.515 29.700 -0.065 0.000 0.750 66 E HN 0.662 nan 8.360 nan 0.000 0.458 67 Q N -0.588 119.085 119.800 -0.210 0.000 2.137 67 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 67 Q C 1.473 177.461 176.000 -0.021 0.000 0.960 67 Q CA 1.174 56.843 55.803 -0.224 0.000 0.847 67 Q CB 0.184 28.621 28.738 -0.503 0.000 0.915 67 Q HN 0.479 nan 8.270 nan 0.000 0.448 68 Y N -1.960 118.370 120.300 0.050 0.000 2.535 68 Y HA 0.258 4.808 4.550 -0.000 0.000 0.266 68 Y C 1.351 177.307 175.900 0.093 0.000 1.088 68 Y CA -0.132 58.017 58.100 0.081 0.000 1.285 68 Y CB 1.040 39.584 38.460 0.140 0.000 1.166 68 Y HN 0.172 nan 8.280 nan 0.000 0.525 69 G N 1.770 110.696 108.800 0.210 0.000 2.149 69 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.235 69 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.235 69 G C 0.157 175.205 174.900 0.247 0.000 1.018 69 G CA 0.068 45.276 45.100 0.181 0.000 0.728 69 G HN 0.303 nan 8.290 nan 0.000 0.508 70 V N -2.893 117.153 119.914 0.220 0.000 3.287 70 V HA 0.367 4.487 4.120 -0.000 0.000 0.306 70 V C 1.130 177.308 176.094 0.140 0.000 1.103 70 V CA 0.658 63.066 62.300 0.180 0.000 1.159 70 V CB 0.908 32.823 31.823 0.154 0.000 1.036 70 V HN 0.170 nan 8.190 nan 0.000 0.487 71 D N 1.269 121.759 120.400 0.150 0.000 2.339 71 D HA 0.447 5.087 4.640 -0.000 0.000 0.217 71 D C 0.464 176.708 176.300 -0.093 0.000 1.050 71 D CA 1.208 55.272 54.000 0.107 0.000 0.856 71 D CB 1.099 42.054 40.800 0.258 0.000 0.922 71 D HN 0.922 nan 8.370 nan 0.000 0.518 72 A N 0.283 122.975 122.820 -0.215 0.000 2.612 72 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 72 A C -1.521 175.816 177.584 -0.411 0.000 1.075 72 A CA -0.581 51.140 52.037 -0.527 0.000 0.680 72 A CB 1.613 19.847 19.000 -1.277 0.000 1.279 72 A HN 0.021 nan 8.150 nan 0.000 0.411 73 A N 0.512 123.081 122.820 -0.418 0.000 2.337 73 A HA 0.740 5.060 4.320 -0.000 0.000 0.329 73 A C -0.733 176.605 177.584 -0.410 0.000 1.146 73 A CA -0.386 51.477 52.037 -0.290 0.000 0.800 73 A CB 0.663 19.567 19.000 -0.161 0.000 1.220 73 A HN 1.684 nan 8.150 nan 0.000 0.472 74 I N 2.380 122.773 120.570 -0.296 0.000 2.336 74 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 74 I C -0.386 175.746 176.117 0.025 0.000 0.991 74 I CA -0.930 60.237 61.300 -0.221 0.000 1.227 74 I CB 1.218 39.130 38.000 -0.146 0.000 1.366 74 I HN 0.604 nan 8.210 nan 0.000 0.466 75 L N 8.960 130.240 121.223 0.095 0.000 2.584 75 L HA 0.019 4.359 4.340 -0.000 0.000 0.272 75 L C -0.971 176.077 176.870 0.297 0.000 1.195 75 L CA 0.579 55.512 54.840 0.155 0.000 0.920 75 L CB -0.319 41.787 42.059 0.079 0.000 1.173 75 L HN 0.607 nan 8.230 nan 0.000 0.489 76 Y N 7.142 127.521 120.300 0.132 0.000 2.637 76 Y HA 0.373 4.923 4.550 -0.000 0.000 0.350 76 Y C 0.041 176.043 175.900 0.170 0.000 1.069 76 Y CA -0.047 58.148 58.100 0.158 0.000 1.397 76 Y CB -0.192 38.333 38.460 0.108 0.000 1.163 76 Y HN 0.684 nan 8.280 nan 0.000 0.527 77 K N 3.329 123.602 120.400 -0.211 0.000 2.575 77 K HA 0.326 4.646 4.320 -0.000 0.000 0.279 77 K C -1.681 174.841 176.600 -0.130 0.000 0.969 77 K CA -1.151 54.963 56.287 -0.288 0.000 0.868 77 K CB 1.220 33.605 32.500 -0.191 0.000 1.457 77 K HN 0.429 nan 8.250 nan 0.000 0.426 78 D N 1.226 121.535 120.400 -0.152 0.000 2.443 78 D HA -0.015 4.625 4.640 -0.000 0.000 0.239 78 D C 0.701 177.055 176.300 0.090 0.000 1.136 78 D CA -0.064 53.923 54.000 -0.023 0.000 0.879 78 D CB 0.795 41.582 40.800 -0.021 0.000 1.195 78 D HN 0.652 nan 8.370 nan 0.000 0.443 79 I N 2.730 123.392 120.570 0.154 0.000 2.676 79 I HA -0.174 3.996 4.170 -0.000 0.000 0.259 79 I C 1.491 177.641 176.117 0.054 0.000 1.194 79 I CA 0.621 62.059 61.300 0.231 0.000 1.473 79 I CB 0.114 38.258 38.000 0.241 0.000 1.096 79 I HN 0.514 nan 8.210 nan 0.000 0.443 80 M N -0.587 118.987 119.600 -0.045 0.000 2.562 80 M HA -0.053 4.427 4.480 -0.000 0.000 0.257 80 M C 1.993 178.242 176.300 -0.084 0.000 1.099 80 M CA 0.733 55.977 55.300 -0.092 0.000 1.099 80 M CB -1.384 31.146 32.600 -0.116 0.000 1.427 80 M HN 0.155 nan 8.290 nan 0.000 0.489 81 T N 2.593 117.101 114.554 -0.077 0.000 2.594 81 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 81 T C -0.600 173.981 174.700 -0.198 0.000 1.070 81 T CA 2.132 64.179 62.100 -0.088 0.000 1.166 81 T CB -1.498 67.326 68.868 -0.074 0.000 0.862 81 T HN 0.355 nan 8.240 nan 0.000 0.436 82 P HA 0.170 nan 4.420 nan 0.000 0.241 82 P C 1.420 178.547 177.300 -0.289 0.000 1.191 82 P CA 0.513 63.268 63.100 -0.575 0.000 0.771 82 P CB -0.207 30.791 31.700 -1.169 0.000 0.929 83 L N 0.044 121.155 121.223 -0.186 0.000 2.109 83 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 83 L C -0.357 176.471 176.870 -0.070 0.000 1.086 83 L CA 1.601 56.374 54.840 -0.111 0.000 0.760 83 L CB -2.099 39.914 42.059 -0.077 0.000 0.910 83 L HN 0.026 nan 8.230 nan 0.000 0.437 84 P HA -0.126 nan 4.420 nan 0.000 0.218 84 P C 1.594 178.883 177.300 -0.018 0.000 1.148 84 P CA 1.291 64.384 63.100 -0.012 0.000 0.822 84 P CB 0.030 31.746 31.700 0.026 0.000 0.784 85 S N -0.111 115.566 115.700 -0.037 0.000 2.419 85 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 85 S C 1.732 176.308 174.600 -0.040 0.000 1.016 85 S CA 1.321 59.500 58.200 -0.036 0.000 0.974 85 S CB -1.043 62.119 63.200 -0.064 0.000 0.786 85 S HN 0.380 nan 8.310 nan 0.000 0.492 86 I N -2.368 118.170 120.570 -0.053 0.000 3.956 86 I HA 0.524 4.694 4.170 -0.000 0.000 0.333 86 I C 0.955 177.052 176.117 -0.034 0.000 1.302 86 I CA 0.192 61.465 61.300 -0.046 0.000 1.122 86 I CB 0.023 37.987 38.000 -0.060 0.000 1.013 86 I HN 0.211 nan 8.210 nan 0.000 0.405 87 G N 2.116 110.899 108.800 -0.028 0.000 2.226 87 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.176 87 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.176 87 G C -0.185 174.703 174.900 -0.019 0.000 1.042 87 G CA -0.092 44.996 45.100 -0.019 0.000 0.732 87 G HN 0.816 nan 8.290 nan 0.000 0.494 88 V N -2.349 117.552 119.914 -0.022 0.000 2.715 88 V HA 0.810 4.930 4.120 -0.000 0.000 0.310 88 V C 0.219 176.307 176.094 -0.010 0.000 1.054 88 V CA -1.184 61.104 62.300 -0.019 0.000 0.928 88 V CB 2.024 33.832 31.823 -0.025 0.000 1.007 88 V HN 0.146 nan 8.190 nan 0.000 0.437 89 D N 1.623 122.019 120.400 -0.006 0.000 2.361 89 D HA 0.616 5.256 4.640 -0.000 0.000 0.239 89 D C 0.259 176.561 176.300 0.004 0.000 1.200 89 D CA 1.221 55.221 54.000 0.001 0.000 0.915 89 D CB 1.828 42.629 40.800 0.001 0.000 1.170 89 D HN 1.074 nan 8.370 nan 0.000 0.444 90 V N -1.728 118.194 119.914 0.012 0.000 3.150 90 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 90 V C 0.511 176.622 176.094 0.028 0.000 1.556 90 V CA 0.643 62.955 62.300 0.020 0.000 0.987 90 V CB 0.366 nan 31.823 nan 0.000 1.030 90 V HN 0.773 nan 8.190 nan 0.000 0.483 91 E N -2.046 118.181 120.200 0.046 0.000 3.143 91 E HA 0.490 4.840 4.350 -0.000 0.000 0.257 91 E C 1.605 178.230 176.600 0.042 0.000 1.397 91 E CA 3.568 59.998 56.400 0.051 0.000 1.881 91 E CB -1.985 nan 29.700 nan 0.000 2.023 91 E HN 3.354 nan 8.360 nan 0.000 0.533 92 I N -4.198 116.391 120.570 0.032 0.000 1.556 92 I HA 0.547 4.717 4.170 -0.000 0.000 0.310 92 I C 1.745 177.881 176.117 0.033 0.000 3.209 92 I CA 2.919 64.236 61.300 0.029 0.000 1.061 92 I CB -1.984 nan 38.000 nan 0.000 2.593 92 I HN 2.585 nan 8.210 nan 0.000 0.697 93 K N 0.330 120.753 120.400 0.038 0.000 2.348 93 K HA 0.732 5.052 4.320 -0.000 0.000 0.194 93 K C 2.277 178.908 176.600 0.052 0.000 1.052 93 K CA 2.554 58.865 56.287 0.039 0.000 1.004 93 K CB -0.716 nan 32.500 nan 0.000 0.873 93 K HN 3.006 nan 8.250 nan 0.000 0.523 94 N N -1.057 117.681 118.700 0.063 0.000 2.723 94 N HA -0.137 4.603 4.740 -0.000 0.000 0.203 94 N C 1.594 177.151 175.510 0.080 0.000 1.197 94 N CA 1.701 54.798 53.050 0.079 0.000 1.848 94 N CB -2.107 nan 38.487 nan 0.000 0.911 94 N HN 1.436 nan 8.380 nan 0.000 0.520 95 G N -0.654 108.186 108.800 0.066 0.000 2.588 95 G HA2 0.642 4.602 3.960 -0.000 0.000 0.297 95 G HA3 0.642 4.602 3.960 -0.000 0.000 0.297 95 G C 1.221 176.158 174.900 0.062 0.000 0.874 95 G CA 1.959 47.097 45.100 0.063 0.000 1.607 95 G HN 2.573 nan 8.290 nan 0.000 0.486 96 I N -0.116 120.499 120.570 0.076 0.000 5.409 96 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 96 I C 1.640 177.818 176.117 0.101 0.000 1.810 96 I CA 0.868 62.215 61.300 0.079 0.000 1.739 96 I CB -1.516 nan 38.000 nan 0.000 3.341 96 I HN 2.592 nan 8.210 nan 0.000 0.229 97 G N -0.275 108.589 108.800 0.107 0.000 2.584 97 G HA2 0.326 4.286 3.960 -0.000 0.000 0.229 97 G HA3 0.326 4.286 3.960 -0.000 0.000 0.229 97 G C -2.351 172.600 174.900 0.085 0.000 1.320 97 G CA 0.726 45.895 45.100 0.114 0.000 0.891 97 G HN 2.022 nan 8.290 nan 0.000 0.573 98 P HA 0.605 nan 4.420 nan 0.000 0.296 98 P C -0.363 176.959 177.300 0.036 0.000 1.306 98 P CA -0.493 62.630 63.100 0.038 0.000 0.818 98 P CB 1.704 33.407 31.700 0.004 0.000 0.969 99 V N 4.752 124.689 119.914 0.039 0.000 2.612 99 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 99 V C 0.615 176.727 176.094 0.031 0.000 1.046 99 V CA -0.688 61.637 62.300 0.043 0.000 0.946 99 V CB 1.489 33.334 31.823 0.037 0.000 1.003 99 V HN 0.415 nan 8.190 nan 0.000 0.459 100 I N 2.726 123.318 120.570 0.036 0.000 2.339 100 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 100 I C 0.703 176.829 176.117 0.015 0.000 0.994 100 I CA -0.294 61.020 61.300 0.023 0.000 1.191 100 I CB 1.612 39.629 38.000 0.029 0.000 1.343 100 I HN 0.651 nan 8.210 nan 0.000 0.458 101 D N 3.671 124.076 120.400 0.008 0.000 2.003 101 D HA -0.140 4.500 4.640 -0.000 0.000 0.251 101 D C 0.675 176.975 176.300 0.000 0.000 1.063 101 D CA 1.405 55.408 54.000 0.004 0.000 0.968 101 D CB 0.113 40.914 40.800 0.002 0.000 1.349 101 D HN 0.490 nan 8.370 nan 0.000 0.514 102 Q N 1.553 121.351 119.800 -0.003 0.000 2.296 102 Q HA 0.300 4.640 4.340 -0.000 0.000 0.263 102 Q C -2.461 173.528 176.000 -0.018 0.000 1.026 102 Q CA -1.639 54.159 55.803 -0.007 0.000 0.912 102 Q CB 0.525 29.260 28.738 -0.005 0.000 1.198 102 Q HN 0.092 nan 8.270 nan 0.000 0.407 103 P HA 0.203 nan 4.420 nan 0.000 0.274 103 P C -0.026 177.226 177.300 -0.080 0.000 1.246 103 P CA -0.651 62.417 63.100 -0.054 0.000 0.795 103 P CB 0.564 32.230 31.700 -0.056 0.000 1.006 104 I N 2.157 122.641 120.570 -0.143 0.000 2.668 104 I HA -0.003 4.167 4.170 -0.000 0.000 0.285 104 I C 1.541 177.529 176.117 -0.216 0.000 1.168 104 I CA 0.894 62.079 61.300 -0.191 0.000 1.424 104 I CB -0.219 37.594 38.000 -0.312 0.000 1.377 104 I HN 0.518 nan 8.210 nan 0.000 0.560 105 R N 2.894 123.372 120.500 -0.036 0.000 2.444 105 R HA 0.107 4.447 4.340 -0.000 0.000 0.201 105 R C 0.538 177.015 176.300 0.295 0.000 0.861 105 R CA 0.184 56.348 56.100 0.108 0.000 1.034 105 R CB 0.526 30.873 30.300 0.078 0.000 1.347 105 R HN 0.785 nan 8.270 nan 0.000 0.659 106 S N -0.425 115.400 115.700 0.208 0.000 2.759 106 S HA 0.221 4.691 4.470 -0.000 0.000 0.310 106 S C 0.675 175.403 174.600 0.212 0.000 1.123 106 S CA -0.786 57.535 58.200 0.202 0.000 0.959 106 S CB 1.596 64.864 63.200 0.113 0.000 1.172 106 S HN 0.057 nan 8.310 nan 0.000 0.539 107 L N 1.022 122.336 121.223 0.151 0.000 2.093 107 L HA 0.203 4.543 4.340 -0.000 0.000 0.208 107 L C 2.538 179.461 176.870 0.088 0.000 1.085 107 L CA 2.243 57.157 54.840 0.123 0.000 0.755 107 L CB -1.357 40.751 42.059 0.081 0.000 0.904 107 L HN 0.920 nan 8.230 nan 0.000 0.435 108 A N -0.636 122.226 122.820 0.070 0.000 1.940 108 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 108 A C 1.948 179.557 177.584 0.042 0.000 1.176 108 A CA 1.930 53.996 52.037 0.048 0.000 0.631 108 A CB -0.876 18.148 19.000 0.040 0.000 0.814 108 A HN 0.527 nan 8.150 nan 0.000 0.446 109 D N -0.239 120.192 120.400 0.051 0.000 2.218 109 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 109 D C 1.706 178.020 176.300 0.023 0.000 0.976 109 D CA 1.127 55.146 54.000 0.031 0.000 0.853 109 D CB -0.206 40.611 40.800 0.028 0.000 0.939 109 D HN 0.588 nan 8.370 nan 0.000 0.481 110 I N 0.414 121.012 120.570 0.047 0.000 2.429 110 I HA -0.085 4.085 4.170 -0.000 0.000 0.247 110 I C 2.108 178.236 176.117 0.019 0.000 1.099 110 I CA 0.457 61.777 61.300 0.034 0.000 1.422 110 I CB -0.093 37.953 38.000 0.076 0.000 1.112 110 I HN -0.149 nan 8.210 nan 0.000 0.430 111 E N 1.618 121.835 120.200 0.029 0.000 2.219 111 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 111 E C 1.853 178.459 176.600 0.009 0.000 0.998 111 E CA 1.373 57.785 56.400 0.019 0.000 0.818 111 E CB -0.134 29.581 29.700 0.024 0.000 0.741 111 E HN 0.543 nan 8.360 nan 0.000 0.477 112 K N 0.597 121.002 120.400 0.008 0.000 2.459 112 K HA 0.026 4.346 4.320 -0.000 0.000 0.193 112 K C 0.426 177.023 176.600 -0.006 0.000 1.030 112 K CA 0.162 56.450 56.287 0.002 0.000 1.026 112 K CB 0.000 32.503 32.500 0.004 0.000 0.809 112 K HN -0.016 nan 8.250 nan 0.000 0.504 113 L N 2.149 123.366 121.223 -0.010 0.000 2.410 113 L HA 0.195 4.535 4.340 -0.000 0.000 0.273 113 L C 0.991 177.849 176.870 -0.021 0.000 1.152 113 L CA -0.407 54.421 54.840 -0.020 0.000 0.855 113 L CB 1.024 43.065 42.059 -0.030 0.000 1.129 113 L HN 0.274 nan 8.230 nan 0.000 0.463 114 G N 2.441 111.227 108.800 -0.023 0.000 2.574 114 G HA2 0.478 4.438 3.960 -0.000 0.000 0.248 114 G HA3 0.478 4.438 3.960 -0.000 0.000 0.248 114 G C -0.830 174.054 174.900 -0.028 0.000 1.422 114 G CA -0.387 44.700 45.100 -0.021 0.000 1.051 114 G HN 0.571 nan 8.290 nan 0.000 0.560 115 Q N -1.223 118.562 119.800 -0.025 0.000 2.413 115 Q HA 0.481 4.821 4.340 -0.000 0.000 0.276 115 Q C -0.975 175.008 176.000 -0.029 0.000 1.099 115 Q CA -0.703 55.083 55.803 -0.028 0.000 0.814 115 Q CB 3.086 31.812 28.738 -0.021 0.000 1.379 115 Q HN 0.486 nan 8.270 nan 0.000 0.436 116 I N 1.348 121.896 120.570 -0.035 0.000 2.428 116 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 116 I C -0.799 175.310 176.117 -0.013 0.000 1.019 116 I CA 0.079 61.359 61.300 -0.034 0.000 1.351 116 I CB 0.650 38.614 38.000 -0.060 0.000 1.412 116 I HN 0.556 nan 8.210 nan 0.000 0.513 117 D N 9.252 129.648 120.400 -0.006 0.000 2.462 117 D HA 0.324 4.964 4.640 -0.000 0.000 0.249 117 D C -1.987 174.318 176.300 0.009 0.000 1.117 117 D CA -2.286 51.715 54.000 0.002 0.000 0.900 117 D CB 1.576 42.378 40.800 0.003 0.000 1.039 117 D HN 0.236 nan 8.370 nan 0.000 0.516 118 P HA -0.170 nan 4.420 nan 0.000 0.216 118 P C 1.146 178.448 177.300 0.004 0.000 1.153 118 P CA 0.995 64.109 63.100 0.023 0.000 0.858 118 P CB 0.526 32.245 31.700 0.033 0.000 0.789 119 E N -0.096 120.104 120.200 -0.000 0.000 2.058 119 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 119 E C 2.069 178.680 176.600 0.019 0.000 0.997 119 E CA 1.664 58.065 56.400 0.002 0.000 0.801 119 E CB -0.690 29.010 29.700 -0.001 0.000 0.746 119 E HN 0.315 nan 8.360 nan 0.000 0.450 120 Q N -0.596 119.217 119.800 0.021 0.000 2.187 120 Q HA -0.067 4.273 4.340 -0.000 0.000 0.199 120 Q C 1.297 177.328 176.000 0.051 0.000 0.957 120 Q CA 1.228 57.051 55.803 0.032 0.000 0.857 120 Q CB 0.205 28.957 28.738 0.023 0.000 0.929 120 Q HN 0.307 nan 8.270 nan 0.000 0.453 121 D N -0.065 120.363 120.400 0.047 0.000 2.269 121 D HA -0.043 4.597 4.640 -0.000 0.000 0.220 121 D C 1.033 177.401 176.300 0.114 0.000 0.962 121 D CA 0.925 54.963 54.000 0.064 0.000 0.884 121 D CB 0.626 41.441 40.800 0.026 0.000 1.023 121 D HN 0.128 nan 8.370 nan 0.000 0.484 122 V N -0.682 119.263 119.914 0.052 0.000 2.666 122 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 122 V C -2.141 173.845 176.094 -0.180 0.000 1.156 122 V CA -1.032 61.234 62.300 -0.056 0.000 1.274 122 V CB 1.065 32.790 31.823 -0.164 0.000 1.536 122 V HN -0.121 nan 8.190 nan 0.000 0.640 123 P HA -0.147 nan 4.420 nan 0.000 0.221 123 P C 1.553 178.846 177.300 -0.012 0.000 1.150 123 P CA 1.522 64.628 63.100 0.010 0.000 0.800 123 P CB -0.009 31.739 31.700 0.079 0.000 0.787 124 Y N 0.403 120.697 120.300 -0.010 0.000 2.274 124 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 124 Y C 2.219 178.085 175.900 -0.057 0.000 1.145 124 Y CA 0.931 59.014 58.100 -0.029 0.000 1.203 124 Y CB -2.039 36.402 38.460 -0.031 0.000 0.984 124 Y HN -0.135 nan 8.280 nan 0.000 0.533 125 V N -0.812 118.656 119.914 -0.742 0.000 2.358 125 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 125 V C 2.075 178.017 176.094 -0.253 0.000 1.047 125 V CA 1.493 63.505 62.300 -0.479 0.000 1.035 125 V CB -0.919 30.582 31.823 -0.537 0.000 0.658 125 V HN 0.387 nan 8.190 nan 0.000 0.452 126 L N 1.018 122.113 121.223 -0.215 0.000 2.017 126 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 126 L C 2.762 179.582 176.870 -0.084 0.000 1.073 126 L CA 2.260 57.019 54.840 -0.135 0.000 0.745 126 L CB -1.289 40.709 42.059 -0.102 0.000 0.894 126 L HN 0.449 nan 8.230 nan 0.000 0.432 127 E N -1.230 118.938 120.200 -0.054 0.000 2.085 127 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 127 E C 1.997 178.587 176.600 -0.016 0.000 0.994 127 E CA 1.817 58.207 56.400 -0.017 0.000 0.801 127 E CB -0.318 29.393 29.700 0.020 0.000 0.743 127 E HN 0.477 nan 8.360 nan 0.000 0.453 128 T N 1.446 115.987 114.554 -0.021 0.000 2.708 128 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 128 T C 2.011 176.698 174.700 -0.023 0.000 1.037 128 T CA 1.030 63.125 62.100 -0.007 0.000 1.146 128 T CB -0.232 68.638 68.868 0.003 0.000 0.865 128 T HN 0.112 nan 8.240 nan 0.000 0.435 129 I N 0.765 121.301 120.570 -0.056 0.000 2.179 129 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 129 I C 2.542 178.635 176.117 -0.041 0.000 1.088 129 I CA 1.419 62.684 61.300 -0.060 0.000 1.357 129 I CB -0.329 37.614 38.000 -0.096 0.000 1.051 129 I HN 0.203 nan 8.210 nan 0.000 0.409 130 K N 0.613 120.989 120.400 -0.040 0.000 2.057 130 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 130 K C 2.181 178.772 176.600 -0.015 0.000 1.049 130 K CA 1.244 57.514 56.287 -0.029 0.000 0.931 130 K CB -0.225 32.258 32.500 -0.027 0.000 0.714 130 K HN 0.289 nan 8.250 nan 0.000 0.440 131 L N 1.058 122.276 121.223 -0.008 0.000 1.989 131 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 131 L C 2.296 179.171 176.870 0.008 0.000 1.071 131 L CA 1.452 56.294 54.840 0.003 0.000 0.749 131 L CB -0.285 41.780 42.059 0.011 0.000 0.890 131 L HN 0.260 nan 8.230 nan 0.000 0.431 132 L N -1.232 119.995 121.223 0.007 0.000 1.989 132 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 132 L C 2.419 179.300 176.870 0.018 0.000 1.071 132 L CA 1.265 56.112 54.840 0.012 0.000 0.749 132 L CB -0.533 41.528 42.059 0.003 0.000 0.890 132 L HN 0.095 nan 8.230 nan 0.000 0.431 133 V N -0.247 119.672 119.914 0.008 0.000 2.379 133 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 133 V C 2.033 178.131 176.094 0.006 0.000 1.044 133 V CA 1.669 63.977 62.300 0.013 0.000 1.036 133 V CB -0.640 31.177 31.823 -0.011 0.000 0.664 133 V HN 0.473 nan 8.190 nan 0.000 0.453 134 N N -0.094 118.603 118.700 -0.005 0.000 2.354 134 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 134 N C 1.595 177.107 175.510 0.004 0.000 1.021 134 N CA 1.018 54.063 53.050 -0.009 0.000 0.887 134 N CB 0.115 38.593 38.487 -0.015 0.000 0.974 134 N HN 0.619 nan 8.380 nan 0.000 0.437 135 E N -0.938 119.270 120.200 0.013 0.000 2.535 135 E HA 0.181 4.531 4.350 -0.000 0.000 0.216 135 E C 1.020 177.636 176.600 0.026 0.000 0.845 135 E CA 0.051 56.461 56.400 0.017 0.000 1.306 135 E CB 0.669 30.376 29.700 0.012 0.000 1.291 135 E HN 0.230 nan 8.360 nan 0.000 0.635 136 Q N -0.163 119.656 119.800 0.032 0.000 2.586 136 Q HA 0.269 4.609 4.340 -0.000 0.000 0.243 136 Q C 0.445 176.469 176.000 0.040 0.000 0.846 136 Q CA 0.107 55.930 55.803 0.034 0.000 0.959 136 Q CB 1.223 29.980 28.738 0.031 0.000 1.227 136 Q HN 0.086 nan 8.270 nan 0.000 0.611 137 L N 2.120 123.375 121.223 0.053 0.000 2.326 137 L HA 0.246 4.586 4.340 -0.000 0.000 0.278 137 L C 0.155 177.098 176.870 0.121 0.000 1.092 137 L CA -0.207 54.667 54.840 0.058 0.000 0.810 137 L CB 0.673 42.764 42.059 0.053 0.000 1.153 137 L HN 0.090 nan 8.230 nan 0.000 0.439 138 N N 1.908 120.630 118.700 0.036 0.000 2.453 138 N HA 0.307 5.047 4.740 -0.000 0.000 0.270 138 N C -1.234 173.997 175.510 -0.464 0.000 1.195 138 N CA 0.064 53.108 53.050 -0.010 0.000 0.902 138 N CB 0.503 38.984 38.487 -0.010 0.000 1.186 138 N HN 0.255 nan 8.380 nan 0.000 0.510 139 V N 0.599 120.259 119.914 -0.424 0.000 3.077 139 V HA 0.436 4.556 4.120 -0.000 0.000 0.299 139 V C -2.423 173.553 176.094 -0.197 0.000 1.276 139 V CA -1.835 60.154 62.300 -0.518 0.000 0.993 139 V CB 2.556 34.220 31.823 -0.264 0.000 1.076 139 V HN 0.047 nan 8.190 nan 0.000 0.434 140 P HA 0.165 nan 4.420 nan 0.000 0.266 140 P C -1.011 176.220 177.300 -0.116 0.000 1.195 140 P CA -0.051 63.097 63.100 0.080 0.000 0.768 140 P CB 0.386 32.131 31.700 0.076 0.000 0.838 141 L N 4.755 125.943 121.223 -0.058 0.000 2.264 141 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 141 L C -0.581 176.191 176.870 -0.164 0.000 1.044 141 L CA -0.227 54.535 54.840 -0.131 0.000 0.807 141 L CB 0.060 42.079 42.059 -0.067 0.000 1.192 141 L HN 0.223 nan 8.230 nan 0.000 0.425 142 I N 5.583 125.984 120.570 -0.282 0.000 2.337 142 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 142 I C 1.136 177.202 176.117 -0.085 0.000 1.046 142 I CA -0.086 61.074 61.300 -0.234 0.000 1.324 142 I CB 0.814 38.526 38.000 -0.479 0.000 1.409 142 I HN 0.766 nan 8.210 nan 0.000 0.494 143 G N 5.798 114.574 108.800 -0.041 0.000 2.572 143 G HA2 0.535 4.495 3.960 -0.000 0.000 0.261 143 G HA3 0.535 4.495 3.960 -0.000 0.000 0.261 143 G C -0.903 174.076 174.900 0.131 0.000 1.197 143 G CA -0.204 44.878 45.100 -0.030 0.000 0.870 143 G HN 0.610 nan 8.290 nan 0.000 0.548 144 F N -1.059 118.871 119.950 -0.033 0.000 2.668 144 F HA 0.807 5.334 4.527 -0.000 0.000 0.309 144 F C -0.701 175.162 175.800 0.105 0.000 1.117 144 F CA -1.340 56.717 58.000 0.094 0.000 0.951 144 F CB 1.847 41.048 39.000 0.334 0.000 1.323 144 F HN 0.653 nan 8.300 nan 0.000 0.451 145 S N 0.597 116.550 115.700 0.421 0.000 2.556 145 S HA 0.718 5.188 4.470 -0.000 0.000 0.271 145 S C -0.482 174.429 174.600 0.517 0.000 1.135 145 S CA -0.164 58.257 58.200 0.368 0.000 0.858 145 S CB 1.380 64.727 63.200 0.244 0.000 1.114 145 S HN 1.472 nan 8.310 nan 0.000 0.468 146 G N 1.419 110.481 108.800 0.438 0.000 2.594 146 G HA2 0.549 4.509 3.960 -0.000 0.000 0.243 146 G HA3 0.549 4.509 3.960 -0.000 0.000 0.243 146 G C 0.150 175.188 174.900 0.230 0.000 1.229 146 G CA 0.078 45.399 45.100 0.369 0.000 0.843 146 G HN 1.035 nan 8.290 nan 0.000 0.578 147 A N 2.254 125.197 122.820 0.205 0.000 2.286 147 A HA 0.685 5.005 4.320 -0.000 0.000 0.286 147 A C -0.935 176.726 177.584 0.129 0.000 1.097 147 A CA -1.240 50.873 52.037 0.128 0.000 0.821 147 A CB 0.997 20.070 19.000 0.121 0.000 1.076 147 A HN 0.422 nan 8.150 nan 0.000 0.490 148 P HA -0.204 nan 4.420 nan 0.000 0.215 148 P C 1.351 178.686 177.300 0.059 0.000 1.157 148 P CA 1.476 64.586 63.100 0.017 0.000 0.874 148 P CB -0.092 31.588 31.700 -0.033 0.000 0.790 149 F N 0.236 120.229 119.950 0.071 0.000 2.095 149 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 149 F C 2.062 177.954 175.800 0.153 0.000 1.104 149 F CA 2.027 60.134 58.000 0.178 0.000 1.232 149 F CB -1.108 38.045 39.000 0.255 0.000 0.987 149 F HN -0.136 nan 8.300 nan 0.000 0.475 150 T N 1.614 116.337 114.554 0.283 0.000 2.746 150 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 150 T C 2.124 176.916 174.700 0.153 0.000 1.039 150 T CA 1.767 64.003 62.100 0.226 0.000 1.142 150 T CB -0.512 68.529 68.868 0.289 0.000 0.866 150 T HN 0.238 nan 8.240 nan 0.000 0.444 151 L N 0.718 122.059 121.223 0.197 0.000 2.056 151 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 151 L C 3.092 180.007 176.870 0.076 0.000 1.078 151 L CA 1.142 56.115 54.840 0.221 0.000 0.749 151 L CB -0.747 41.383 42.059 0.119 0.000 0.901 151 L HN 0.236 nan 8.230 nan 0.000 0.433 152 A N -0.193 122.579 122.820 -0.080 0.000 1.908 152 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 152 A C 2.517 180.001 177.584 -0.166 0.000 1.181 152 A CA 2.267 54.196 52.037 -0.181 0.000 0.627 152 A CB -0.710 18.081 19.000 -0.347 0.000 0.818 152 A HN 0.408 nan 8.150 nan 0.000 0.445 153 S N -1.114 114.414 115.700 -0.287 0.000 2.359 153 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 153 S C 1.796 176.303 174.600 -0.155 0.000 1.035 153 S CA 1.760 59.766 58.200 -0.323 0.000 1.018 153 S CB -0.723 62.122 63.200 -0.592 0.000 0.876 153 S HN 0.692 nan 8.310 nan 0.000 0.448 154 Y N 1.436 121.723 120.300 -0.021 0.000 2.207 154 Y HA -0.094 4.456 4.550 -0.000 0.000 0.287 154 Y C 2.456 178.340 175.900 -0.026 0.000 1.156 154 Y CA 1.004 59.112 58.100 0.014 0.000 1.182 154 Y CB -0.459 38.037 38.460 0.061 0.000 0.979 154 Y HN 0.216 nan 8.280 nan 0.000 0.521 155 M N -1.273 118.382 119.600 0.091 0.000 2.492 155 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 155 M C 1.276 177.528 176.300 -0.080 0.000 1.090 155 M CA 1.324 56.620 55.300 -0.007 0.000 1.110 155 M CB -0.095 32.474 32.600 -0.052 0.000 1.407 155 M HN 0.167 nan 8.290 nan 0.000 0.470 156 T N -1.149 113.348 114.554 -0.096 0.000 3.056 156 T HA 0.069 4.419 4.350 -0.000 0.000 0.243 156 T C 1.662 176.316 174.700 -0.076 0.000 0.995 156 T CA 0.196 62.204 62.100 -0.154 0.000 1.091 156 T CB 0.221 68.950 68.868 -0.232 0.000 0.990 156 T HN 0.188 nan 8.240 nan 0.000 0.464 157 E N 1.171 121.351 120.200 -0.034 0.000 2.072 157 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 157 E C 2.151 178.745 176.600 -0.010 0.000 0.985 157 E CA 1.212 57.601 56.400 -0.018 0.000 0.801 157 E CB -0.617 29.075 29.700 -0.014 0.000 0.750 157 E HN 0.557 nan 8.360 nan 0.000 0.452 158 G N 0.963 109.772 108.800 0.015 0.000 4.825 158 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.224 158 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.224 158 G C 0.826 175.751 174.900 0.041 0.000 1.356 158 G CA 0.947 46.065 45.100 0.028 0.000 0.966 158 G HN 0.676 nan 8.290 nan 0.000 0.690 159 G N 1.907 110.714 108.800 0.012 0.000 2.553 159 G HA2 0.572 4.532 3.960 -0.000 0.000 0.278 159 G HA3 0.572 4.532 3.960 -0.000 0.000 0.278 159 G C -2.014 172.878 174.900 -0.013 0.000 1.349 159 G CA 0.224 45.326 45.100 0.004 0.000 1.037 159 G HN 0.686 nan 8.290 nan 0.000 0.508 160 P HA 0.316 nan 4.420 nan 0.000 0.287 160 P C -0.819 176.375 177.300 -0.176 0.000 1.307 160 P CA -0.157 62.902 63.100 -0.067 0.000 0.777 160 P CB 1.543 33.226 31.700 -0.029 0.000 0.883 161 S N 2.271 117.772 115.700 -0.331 0.000 2.482 161 S HA 0.423 4.893 4.470 -0.000 0.000 0.303 161 S C 0.810 174.924 174.600 -0.810 0.000 1.091 161 S CA -0.539 57.295 58.200 -0.609 0.000 1.057 161 S CB 1.551 64.237 63.200 -0.856 0.000 1.031 161 S HN 0.255 nan 8.310 nan 0.000 0.485 162 K N 2.813 122.847 120.400 -0.610 0.000 2.287 162 K HA 0.357 4.677 4.320 -0.000 0.000 0.199 162 K C 0.975 177.325 176.600 -0.417 0.000 1.061 162 K CA 0.922 56.960 56.287 -0.415 0.000 0.976 162 K CB 0.113 32.505 32.500 -0.181 0.000 0.898 162 K HN 0.505 nan 8.250 nan 0.000 0.492 163 N N -0.654 117.782 118.700 -0.441 0.000 2.160 163 N HA 0.060 4.800 4.740 -0.000 0.000 0.226 163 N C -1.081 174.420 175.510 -0.015 0.000 1.256 163 N CA -0.051 52.918 53.050 -0.134 0.000 0.890 163 N CB 0.498 38.968 38.487 -0.029 0.000 1.116 163 N HN 0.141 nan 8.380 nan 0.000 0.517 164 Y N -0.050 120.229 120.300 -0.034 0.000 3.305 164 Y HA -0.276 4.274 4.550 -0.000 0.000 0.212 164 Y C 1.111 177.016 175.900 0.008 0.000 1.248 164 Y CA 0.203 58.284 58.100 -0.032 0.000 1.359 164 Y CB -2.488 35.977 38.460 0.008 0.000 1.407 164 Y HN 0.120 nan 8.280 nan 0.000 0.572 165 N N 0.743 119.478 118.700 0.058 0.000 2.188 165 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 165 N C 1.625 177.179 175.510 0.073 0.000 1.018 165 N CA 1.657 54.749 53.050 0.069 0.000 0.858 165 N CB -0.075 38.432 38.487 0.033 0.000 0.989 165 N HN 0.618 nan 8.380 nan 0.000 0.426 166 K N 0.171 120.602 120.400 0.052 0.000 2.097 166 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 166 K C 1.810 178.460 176.600 0.083 0.000 1.050 166 K CA 1.170 57.493 56.287 0.060 0.000 0.938 166 K CB -0.235 32.282 32.500 0.028 0.000 0.718 166 K HN 0.163 nan 8.250 nan 0.000 0.442 167 T N 1.785 116.378 114.554 0.065 0.000 2.770 167 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 167 T C 1.802 176.482 174.700 -0.034 0.000 1.039 167 T CA 1.105 63.231 62.100 0.043 0.000 1.142 167 T CB -0.050 68.801 68.868 -0.028 0.000 0.868 167 T HN 0.209 nan 8.240 nan 0.000 0.435 168 K N 1.287 121.660 120.400 -0.044 0.000 2.032 168 K HA -0.006 4.314 4.320 -0.000 0.000 0.209 168 K C 2.716 179.178 176.600 -0.230 0.000 1.048 168 K CA 1.228 57.374 56.287 -0.235 0.000 0.927 168 K CB -0.388 32.116 32.500 0.006 0.000 0.712 168 K HN 0.281 nan 8.250 nan 0.000 0.441 169 A N 1.134 123.985 122.820 0.052 0.000 1.892 169 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 169 A C 2.032 179.660 177.584 0.073 0.000 1.188 169 A CA 1.507 53.624 52.037 0.133 0.000 0.631 169 A CB -0.803 18.273 19.000 0.125 0.000 0.822 169 A HN 0.357 nan 8.150 nan 0.000 0.447 170 F N -0.197 119.707 119.950 -0.077 0.000 2.046 170 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 170 F C 2.426 178.127 175.800 -0.165 0.000 1.123 170 F CA 2.312 60.283 58.000 -0.048 0.000 1.199 170 F CB -0.348 38.673 39.000 0.035 0.000 0.972 170 F HN 0.275 nan 8.300 nan 0.000 0.474 171 M N -0.885 118.478 119.600 -0.395 0.000 2.089 171 M HA -0.346 4.134 4.480 -0.000 0.000 0.257 171 M C 2.132 177.910 176.300 -0.869 0.000 1.071 171 M CA 2.258 56.896 55.300 -1.104 0.000 1.096 171 M CB -0.557 30.917 32.600 -1.878 0.000 1.330 171 M HN 0.362 nan 8.290 nan 0.000 0.403 172 Y N -0.889 119.128 120.300 -0.472 0.000 2.184 172 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 172 Y C 2.674 178.488 175.900 -0.143 0.000 1.129 172 Y CA 1.296 59.248 58.100 -0.247 0.000 1.144 172 Y CB -0.458 37.908 38.460 -0.156 0.000 0.995 172 Y HN 0.275 nan 8.280 nan 0.000 0.513 173 S N -0.183 115.510 115.700 -0.013 0.000 2.383 173 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 173 S C 0.861 175.396 174.600 -0.108 0.000 1.026 173 S CA 1.123 59.299 58.200 -0.040 0.000 0.981 173 S CB -0.121 63.056 63.200 -0.039 0.000 0.818 173 S HN 0.299 nan 8.310 nan 0.000 0.472 174 M N 1.157 120.606 119.600 -0.251 0.000 2.389 174 M HA 0.240 4.720 4.480 -0.000 0.000 0.206 174 M C -2.313 173.888 176.300 -0.164 0.000 0.976 174 M CA -1.538 53.603 55.300 -0.265 0.000 0.648 174 M CB 2.000 34.308 32.600 -0.486 0.000 1.474 174 M HN -0.048 nan 8.290 nan 0.000 0.398 175 P HA -0.098 nan 4.420 nan 0.000 0.221 175 P C 0.399 177.821 177.300 0.204 0.000 1.150 175 P CA 1.252 64.455 63.100 0.171 0.000 0.800 175 P CB 0.357 32.189 31.700 0.221 0.000 0.787 176 D N 0.585 121.050 120.400 0.107 0.000 2.084 176 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 176 D C 2.234 178.599 176.300 0.108 0.000 0.985 176 D CA 1.725 55.782 54.000 0.095 0.000 0.826 176 D CB -0.947 39.886 40.800 0.055 0.000 0.978 176 D HN 0.051 nan 8.370 nan 0.000 0.456 177 A N 1.032 123.903 122.820 0.085 0.000 1.948 177 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 177 A C 2.146 179.857 177.584 0.212 0.000 1.177 177 A CA 1.399 53.510 52.037 0.123 0.000 0.636 177 A CB -1.222 17.840 19.000 0.104 0.000 0.815 177 A HN 0.495 nan 8.150 nan 0.000 0.449 178 W N 1.120 122.452 121.300 0.052 0.000 2.358 178 W HA -0.180 4.480 4.660 -0.000 0.000 0.303 178 W C 1.571 178.164 176.519 0.123 0.000 1.208 178 W CA 1.844 59.271 57.345 0.137 0.000 1.274 178 W CB -0.393 29.120 29.460 0.088 0.000 1.138 178 W HN 0.393 nan 8.180 nan 0.000 0.515 179 N N 1.203 120.030 118.700 0.212 0.000 2.166 179 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 179 N C 1.705 177.208 175.510 -0.011 0.000 1.019 179 N CA 1.643 54.747 53.050 0.090 0.000 0.856 179 N CB -0.976 37.587 38.487 0.127 0.000 0.993 179 N HN 0.209 nan 8.380 nan 0.000 0.426 180 L N 0.657 121.886 121.223 0.010 0.000 2.093 180 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 180 L C 2.006 178.839 176.870 -0.061 0.000 1.085 180 L CA 1.052 55.886 54.840 -0.010 0.000 0.755 180 L CB -0.685 41.388 42.059 0.022 0.000 0.904 180 L HN 0.067 nan 8.230 nan 0.000 0.435 181 L N -1.092 120.070 121.223 -0.101 0.000 2.027 181 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 181 L C 2.331 179.034 176.870 -0.278 0.000 1.074 181 L CA 1.781 56.507 54.840 -0.189 0.000 0.745 181 L CB -0.566 41.354 42.059 -0.231 0.000 0.898 181 L HN 0.224 nan 8.230 nan 0.000 0.433 182 M N -1.076 118.292 119.600 -0.386 0.000 2.144 182 M HA -0.199 4.281 4.480 -0.000 0.000 0.260 182 M C 2.584 178.792 176.300 -0.154 0.000 1.067 182 M CA 1.914 57.034 55.300 -0.300 0.000 1.095 182 M CB -1.781 30.662 32.600 -0.263 0.000 1.365 182 M HN 0.490 nan 8.290 nan 0.000 0.406 183 S N 0.021 115.654 115.700 -0.112 0.000 2.357 183 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 183 S C 1.962 176.522 174.600 -0.067 0.000 1.031 183 S CA 1.012 59.171 58.200 -0.068 0.000 0.982 183 S CB 0.073 63.248 63.200 -0.042 0.000 0.853 183 S HN 0.414 nan 8.310 nan 0.000 0.458 184 K N 0.502 120.858 120.400 -0.074 0.000 2.057 184 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 184 K C 2.127 178.681 176.600 -0.076 0.000 1.049 184 K CA 1.338 57.586 56.287 -0.066 0.000 0.931 184 K CB -0.394 32.069 32.500 -0.062 0.000 0.714 184 K HN 0.385 nan 8.250 nan 0.000 0.440 185 L N 0.493 121.657 121.223 -0.099 0.000 2.056 185 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 185 L C 2.595 179.419 176.870 -0.077 0.000 1.078 185 L CA 0.974 55.758 54.840 -0.093 0.000 0.749 185 L CB -0.570 41.421 42.059 -0.113 0.000 0.901 185 L HN 0.178 nan 8.230 nan 0.000 0.433 186 A N 0.315 123.086 122.820 -0.081 0.000 1.873 186 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 186 A C 1.922 179.469 177.584 -0.062 0.000 1.193 186 A CA 2.307 54.299 52.037 -0.075 0.000 0.629 186 A CB -0.755 18.202 19.000 -0.071 0.000 0.826 186 A HN 0.384 nan 8.150 nan 0.000 0.447 187 D N -0.659 119.709 120.400 -0.053 0.000 2.103 187 D HA -0.234 4.406 4.640 -0.000 0.000 0.190 187 D C 1.939 178.217 176.300 -0.036 0.000 0.997 187 D CA 1.788 55.763 54.000 -0.041 0.000 0.833 187 D CB -0.528 40.250 40.800 -0.037 0.000 0.961 187 D HN 0.539 nan 8.370 nan 0.000 0.447 188 M N 0.198 119.771 119.600 -0.045 0.000 2.082 188 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 188 M C 2.192 178.486 176.300 -0.010 0.000 1.069 188 M CA 1.497 56.768 55.300 -0.048 0.000 1.102 188 M CB -0.180 32.369 32.600 -0.086 0.000 1.336 188 M HN -0.028 nan 8.290 nan 0.000 0.404 189 I N 0.401 120.963 120.570 -0.013 0.000 2.163 189 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 189 I C 2.296 178.430 176.117 0.028 0.000 1.085 189 I CA 1.496 62.817 61.300 0.034 0.000 1.347 189 I CB -0.400 37.589 38.000 -0.018 0.000 1.044 189 I HN 0.347 nan 8.210 nan 0.000 0.408 190 I N -0.196 120.360 120.570 -0.024 0.000 2.179 190 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 190 I C 2.443 178.551 176.117 -0.015 0.000 1.088 190 I CA 1.305 62.581 61.300 -0.040 0.000 1.357 190 I CB -0.353 37.615 38.000 -0.052 0.000 1.051 190 I HN -0.005 nan 8.210 nan 0.000 0.409 191 V N -0.141 119.776 119.914 0.005 0.000 2.343 191 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 191 V C 2.263 178.386 176.094 0.048 0.000 1.051 191 V CA 1.836 64.144 62.300 0.014 0.000 1.036 191 V CB -0.880 30.949 31.823 0.010 0.000 0.654 191 V HN 0.387 nan 8.190 nan 0.000 0.451 192 Y N 0.906 121.156 120.300 -0.084 0.000 2.097 192 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 192 Y C 2.452 178.288 175.900 -0.108 0.000 1.152 192 Y CA 1.808 59.845 58.100 -0.104 0.000 1.136 192 Y CB -0.612 37.781 38.460 -0.112 0.000 0.975 192 Y HN 0.033 nan 8.280 nan 0.000 0.498 193 V N 0.604 120.454 119.914 -0.107 0.000 2.343 193 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 193 V C 2.397 178.402 176.094 -0.148 0.000 1.051 193 V CA 2.227 64.412 62.300 -0.191 0.000 1.036 193 V CB -0.583 31.174 31.823 -0.109 0.000 0.654 193 V HN 0.323 nan 8.190 nan 0.000 0.451 194 K N -0.014 120.332 120.400 -0.089 0.000 2.044 194 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 194 K C 2.264 178.813 176.600 -0.085 0.000 1.049 194 K CA 1.661 57.906 56.287 -0.071 0.000 0.927 194 K CB -0.419 32.054 32.500 -0.045 0.000 0.713 194 K HN 0.493 nan 8.250 nan 0.000 0.443 195 A N 1.244 124.007 122.820 -0.095 0.000 1.930 195 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 195 A C 1.979 179.476 177.584 -0.145 0.000 1.175 195 A CA 1.302 53.278 52.037 -0.101 0.000 0.627 195 A CB -0.370 18.581 19.000 -0.080 0.000 0.815 195 A HN 0.346 nan 8.150 nan 0.000 0.443 196 Q N -0.591 119.078 119.800 -0.218 0.000 2.119 196 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 196 Q C 1.944 177.854 176.000 -0.151 0.000 0.972 196 Q CA 1.372 57.034 55.803 -0.235 0.000 0.847 196 Q CB -0.305 28.227 28.738 -0.344 0.000 0.903 196 Q HN 0.736 nan 8.270 nan 0.000 0.433 197 I N 0.789 121.286 120.570 -0.123 0.000 2.226 197 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 197 I C 2.476 178.551 176.117 -0.070 0.000 1.100 197 I CA 1.097 62.348 61.300 -0.081 0.000 1.374 197 I CB -0.188 37.775 38.000 -0.062 0.000 1.057 197 I HN 0.110 nan 8.210 nan 0.000 0.413 198 K N 0.890 121.247 120.400 -0.073 0.000 2.097 198 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 198 K C 2.133 178.696 176.600 -0.062 0.000 1.050 198 K CA 1.400 57.651 56.287 -0.061 0.000 0.938 198 K CB -0.057 32.409 32.500 -0.057 0.000 0.718 198 K HN 0.317 nan 8.250 nan 0.000 0.442 199 A N -0.273 122.502 122.820 -0.076 0.000 2.066 199 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 199 A C 1.416 178.961 177.584 -0.065 0.000 1.157 199 A CA 1.626 53.620 52.037 -0.072 0.000 0.670 199 A CB -0.028 18.918 19.000 -0.090 0.000 0.804 199 A HN 0.498 nan 8.150 nan 0.000 0.453 200 G N -2.951 105.809 108.800 -0.067 0.000 2.559 200 G HA2 0.291 4.251 3.960 -0.000 0.000 0.202 200 G HA3 0.291 4.251 3.960 -0.000 0.000 0.202 200 G C 0.289 175.159 174.900 -0.050 0.000 0.992 200 G CA -0.013 45.053 45.100 -0.057 0.000 0.764 200 G HN 1.280 nan 8.290 nan 0.000 0.525 201 A N 0.550 123.333 122.820 -0.063 0.000 2.524 201 A HA 0.581 4.901 4.320 -0.000 0.000 0.250 201 A C 1.081 178.649 177.584 -0.026 0.000 1.078 201 A CA 1.022 53.026 52.037 -0.055 0.000 0.761 201 A CB 0.251 19.201 19.000 -0.083 0.000 1.012 201 A HN 0.339 nan 8.150 nan 0.000 0.500 202 K N 0.903 121.305 120.400 0.004 0.000 2.374 202 K HA 0.384 4.704 4.320 -0.000 0.000 0.196 202 K C 0.317 176.964 176.600 0.077 0.000 1.023 202 K CA 0.850 57.163 56.287 0.043 0.000 1.103 202 K CB 0.401 32.956 32.500 0.092 0.000 0.848 202 K HN 0.822 nan 8.250 nan 0.000 0.528 203 A N 0.690 123.549 122.820 0.066 0.000 2.609 203 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 203 A C -1.666 175.951 177.584 0.055 0.000 1.096 203 A CA -0.743 51.358 52.037 0.107 0.000 0.684 203 A CB 1.392 20.551 19.000 0.265 0.000 1.282 203 A HN -0.026 nan 8.150 nan 0.000 0.412 204 I N 0.771 121.387 120.570 0.078 0.000 2.569 204 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 204 I C -0.452 175.726 176.117 0.101 0.000 1.088 204 I CA -0.140 61.200 61.300 0.068 0.000 1.047 204 I CB 1.721 39.746 38.000 0.041 0.000 1.237 204 I HN 0.903 nan 8.210 nan 0.000 0.421 205 Q N 5.502 125.359 119.800 0.095 0.000 2.322 205 Q HA 0.538 4.878 4.340 -0.000 0.000 0.265 205 Q C -1.300 174.696 176.000 -0.007 0.000 0.985 205 Q CA -0.607 55.196 55.803 0.001 0.000 0.849 205 Q CB 1.823 30.483 28.738 -0.128 0.000 1.274 205 Q HN 0.426 nan 8.270 nan 0.000 0.449 206 I N 4.661 125.214 120.570 -0.027 0.000 2.331 206 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 206 I C -0.595 175.452 176.117 -0.117 0.000 0.998 206 I CA -0.300 61.017 61.300 0.028 0.000 1.267 206 I CB 0.398 38.443 38.000 0.075 0.000 1.386 206 I HN 0.656 nan 8.210 nan 0.000 0.476 207 F N 4.332 124.386 119.950 0.173 0.000 2.361 207 F HA 0.230 4.757 4.527 0.000 0.000 0.364 207 F C 0.765 176.607 175.800 0.069 0.000 1.120 207 F CA -0.392 57.689 58.000 0.135 0.000 1.102 207 F CB 0.864 39.940 39.000 0.126 0.000 1.183 207 F HN 0.353 nan 8.300 nan 0.000 0.476 208 D N 2.081 122.556 120.400 0.125 0.000 2.590 208 D HA 0.162 4.801 4.640 -0.000 0.000 0.280 208 D C 0.902 177.221 176.300 0.031 0.000 1.197 208 D CA 0.115 54.172 54.000 0.095 0.000 0.967 208 D CB 0.640 41.459 40.800 0.031 0.000 0.987 208 D HN 0.367 nan 8.370 nan 0.000 0.508 209 S N 0.489 116.112 115.700 -0.129 0.000 2.383 209 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 209 S C 1.140 175.405 174.600 -0.560 0.000 1.030 209 S CA 0.993 58.880 58.200 -0.522 0.000 1.002 209 S CB -0.068 62.490 63.200 -1.069 0.000 0.829 209 S HN 0.631 nan 8.310 nan 0.000 0.467 210 W N -0.267 121.099 121.300 0.109 0.000 3.008 210 W HA 0.491 5.151 4.660 -0.000 0.000 0.355 210 W C 1.537 178.111 176.519 0.093 0.000 1.095 210 W CA -0.548 56.808 57.345 0.018 0.000 1.738 210 W CB -0.279 28.944 29.460 -0.395 0.000 1.091 210 W HN -0.038 nan 8.180 nan 0.000 0.574 211 V N 1.385 121.420 119.914 0.202 0.000 2.720 211 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 211 V C 2.142 178.182 176.094 -0.089 0.000 1.082 211 V CA 2.394 64.606 62.300 -0.146 0.000 1.101 211 V CB -0.653 31.217 31.823 0.079 0.000 0.693 211 V HN 0.332 nan 8.190 nan 0.000 0.479 212 G N -0.808 108.012 108.800 0.034 0.000 2.535 212 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 212 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 212 G C 1.646 176.645 174.900 0.166 0.000 1.122 212 G CA 0.758 45.907 45.100 0.081 0.000 0.769 212 G HN 0.693 nan 8.290 nan 0.000 0.549 213 A N -0.436 122.475 122.820 0.152 0.000 2.076 213 A HA 0.207 4.527 4.320 -0.000 0.000 0.220 213 A C 0.933 178.586 177.584 0.115 0.000 1.160 213 A CA 0.570 52.715 52.037 0.181 0.000 0.653 213 A CB -0.123 19.064 19.000 0.312 0.000 0.801 213 A HN 0.275 nan 8.150 nan 0.000 0.455 214 L N 1.017 122.269 121.223 0.048 0.000 2.312 214 L HA 0.294 4.634 4.340 -0.000 0.000 0.281 214 L C 0.376 177.364 176.870 0.197 0.000 1.070 214 L CA -0.560 54.320 54.840 0.067 0.000 0.805 214 L CB 0.956 42.989 42.059 -0.043 0.000 1.174 214 L HN 0.527 nan 8.230 nan 0.000 0.434 215 N N 1.518 120.316 118.700 0.164 0.000 2.347 215 N HA 0.051 4.791 4.740 -0.000 0.000 0.253 215 N C 0.569 176.204 175.510 0.207 0.000 1.274 215 N CA -0.348 52.807 53.050 0.176 0.000 0.941 215 N CB 0.180 38.718 38.487 0.084 0.000 1.200 215 N HN 0.639 nan 8.380 nan 0.000 0.514 216 Q N -0.346 119.564 119.800 0.184 0.000 2.061 216 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 216 Q C 1.757 177.862 176.000 0.175 0.000 0.984 216 Q CA 2.252 58.138 55.803 0.139 0.000 0.846 216 Q CB -0.528 28.254 28.738 0.074 0.000 0.902 216 Q HN 0.766 nan 8.270 nan 0.000 0.421 217 A N 1.137 124.040 122.820 0.138 0.000 1.892 217 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 217 A C 1.708 179.395 177.584 0.171 0.000 1.188 217 A CA 2.051 54.166 52.037 0.129 0.000 0.631 217 A CB -0.799 18.261 19.000 0.100 0.000 0.822 217 A HN 0.527 nan 8.150 nan 0.000 0.447 218 D N -2.036 118.501 120.400 0.229 0.000 2.144 218 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 218 D C 1.656 178.133 176.300 0.295 0.000 0.978 218 D CA 1.317 55.512 54.000 0.326 0.000 0.833 218 D CB -0.474 40.506 40.800 0.300 0.000 0.961 218 D HN 0.615 nan 8.370 nan 0.000 0.470 219 Y N 1.927 122.307 120.300 0.133 0.000 2.128 219 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 219 Y C 2.332 178.317 175.900 0.140 0.000 1.154 219 Y CA 1.781 59.953 58.100 0.120 0.000 1.149 219 Y CB 0.030 38.538 38.460 0.079 0.000 0.976 219 Y HN -0.162 nan 8.280 nan 0.000 0.505 220 R N -1.074 119.554 120.500 0.215 0.000 2.081 220 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 220 R C 2.183 178.484 176.300 0.002 0.000 1.131 220 R CA 1.894 58.061 56.100 0.111 0.000 0.960 220 R CB -0.659 29.716 30.300 0.125 0.000 0.856 220 R HN 0.294 nan 8.270 nan 0.000 0.436 221 T N -0.202 114.333 114.554 -0.033 0.000 2.737 221 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 221 T C 1.156 175.685 174.700 -0.284 0.000 1.038 221 T CA 1.415 63.372 62.100 -0.239 0.000 1.144 221 T CB -0.168 68.429 68.868 -0.452 0.000 0.866 221 T HN 0.307 nan 8.240 nan 0.000 0.434 222 Y N -0.728 119.589 120.300 0.029 0.000 2.442 222 Y HA 0.395 4.945 4.550 -0.000 0.000 0.250 222 Y C 1.723 177.745 175.900 0.202 0.000 1.113 222 Y CA -0.309 57.867 58.100 0.127 0.000 1.273 222 Y CB 0.559 39.021 38.460 0.003 0.000 1.138 222 Y HN 0.125 nan 8.280 nan 0.000 0.522 223 I N -1.314 119.295 120.570 0.066 0.000 4.399 223 I HA 0.017 4.187 4.170 -0.000 0.000 0.301 223 I C 1.914 177.852 176.117 -0.298 0.000 1.198 223 I CA 0.328 61.553 61.300 -0.125 0.000 1.315 223 I CB -0.617 37.163 38.000 -0.367 0.000 1.452 223 I HN -0.051 nan 8.210 nan 0.000 0.457 224 K N 2.012 122.144 120.400 -0.447 0.000 2.044 224 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 224 K C -0.650 175.950 176.600 -0.000 0.000 1.049 224 K CA 2.219 58.414 56.287 -0.153 0.000 0.927 224 K CB -0.739 31.786 32.500 0.042 0.000 0.713 224 K HN 0.139 nan 8.250 nan 0.000 0.443 225 P HA -0.197 nan 4.420 nan 0.000 0.214 225 P C 1.456 178.771 177.300 0.026 0.000 1.163 225 P CA 1.022 64.137 63.100 0.025 0.000 0.889 225 P CB -0.000 31.713 31.700 0.022 0.000 0.790 226 V N -1.684 118.238 119.914 0.015 0.000 2.515 226 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 226 V C 2.124 178.216 176.094 -0.003 0.000 1.058 226 V CA 1.826 64.126 62.300 -0.001 0.000 1.064 226 V CB -0.892 30.921 31.823 -0.016 0.000 0.675 226 V HN -0.015 nan 8.190 nan 0.000 0.461 227 M N 0.542 120.158 119.600 0.027 0.000 2.200 227 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 227 M C 1.833 178.243 176.300 0.183 0.000 1.066 227 M CA 1.998 57.351 55.300 0.089 0.000 1.127 227 M CB -1.142 31.563 32.600 0.174 0.000 1.379 227 M HN 0.547 nan 8.290 nan 0.000 0.420 228 N N -0.053 118.738 118.700 0.151 0.000 2.104 228 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 228 N C 1.868 177.439 175.510 0.103 0.000 1.024 228 N CA 1.553 54.693 53.050 0.150 0.000 0.853 228 N CB -0.159 38.390 38.487 0.103 0.000 1.008 228 N HN 0.312 nan 8.380 nan 0.000 0.424 229 R N 0.147 120.675 120.500 0.048 0.000 2.091 229 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 229 R C 2.111 178.398 176.300 -0.021 0.000 1.136 229 R CA 1.402 57.510 56.100 0.013 0.000 0.959 229 R CB -0.351 29.946 30.300 -0.005 0.000 0.856 229 R HN 0.352 nan 8.270 nan 0.000 0.437 230 I N -0.086 120.435 120.570 -0.081 0.000 2.142 230 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 230 I C 1.827 177.801 176.117 -0.237 0.000 1.078 230 I CA 1.479 62.647 61.300 -0.221 0.000 1.343 230 I CB -0.256 37.511 38.000 -0.387 0.000 1.046 230 I HN 0.133 nan 8.210 nan 0.000 0.405 231 F N 0.037 119.978 119.950 -0.015 0.000 2.407 231 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 231 F C 2.688 178.481 175.800 -0.012 0.000 1.097 231 F CA 0.658 58.648 58.000 -0.017 0.000 1.422 231 F CB -0.377 38.610 39.000 -0.023 0.000 1.067 231 F HN -0.054 nan 8.300 nan 0.000 0.539 232 S N -0.028 115.753 115.700 0.136 0.000 2.343 232 S HA -0.182 4.288 4.470 -0.000 0.000 0.219 232 S C 1.988 176.614 174.600 0.044 0.000 1.033 232 S CA 1.344 59.590 58.200 0.077 0.000 1.014 232 S CB -0.240 62.993 63.200 0.054 0.000 0.915 232 S HN 0.400 nan 8.310 nan 0.000 0.435 233 E N 0.626 120.836 120.200 0.016 0.000 2.051 233 E HA -0.088 4.261 4.350 -0.000 0.000 0.192 233 E C 2.008 178.606 176.600 -0.003 0.000 0.991 233 E CA 0.936 57.334 56.400 -0.003 0.000 0.799 233 E CB -0.225 29.461 29.700 -0.023 0.000 0.748 233 E HN 0.407 nan 8.360 nan 0.000 0.449 234 L N 0.308 121.525 121.223 -0.009 0.000 2.291 234 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 234 L C 2.468 179.362 176.870 0.040 0.000 1.120 234 L CA 0.386 55.224 54.840 -0.002 0.000 0.799 234 L CB -0.343 41.691 42.059 -0.042 0.000 0.925 234 L HN 0.121 nan 8.230 nan 0.000 0.446 235 A N 0.548 123.408 122.820 0.067 0.000 2.019 235 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 235 A C 2.241 179.843 177.584 0.030 0.000 1.164 235 A CA 1.412 53.485 52.037 0.060 0.000 0.644 235 A CB -0.296 18.742 19.000 0.063 0.000 0.805 235 A HN 0.345 nan 8.150 nan 0.000 0.449 236 K N -0.086 120.326 120.400 0.020 0.000 2.280 236 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 236 K C 1.227 177.829 176.600 0.003 0.000 1.047 236 K CA 1.117 57.410 56.287 0.009 0.000 0.942 236 K CB -0.031 32.471 32.500 0.004 0.000 0.739 236 K HN 0.406 nan 8.250 nan 0.000 0.457 237 E N 0.682 120.884 120.200 0.003 0.000 2.418 237 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 237 E C -0.228 176.371 176.600 -0.001 0.000 1.026 237 E CA 0.309 56.707 56.400 -0.003 0.000 0.862 237 E CB -0.406 29.289 29.700 -0.008 0.000 0.799 237 E HN 0.345 nan 8.360 nan 0.000 0.518 238 N N -0.255 118.448 118.700 0.005 0.000 2.740 238 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 238 N C -0.644 174.870 175.510 0.007 0.000 1.062 238 N CA 0.561 53.614 53.050 0.004 0.000 0.704 238 N CB -1.289 37.197 38.487 -0.002 0.000 0.968 238 N HN 0.099 nan 8.380 nan 0.000 0.547 239 V N -3.766 116.158 119.914 0.016 0.000 2.823 239 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 239 V C -2.447 173.669 176.094 0.036 0.000 1.072 239 V CA -2.357 59.958 62.300 0.025 0.000 0.937 239 V CB 2.127 33.965 31.823 0.024 0.000 1.013 239 V HN -0.207 nan 8.190 nan 0.000 0.430 240 P HA 0.337 nan 4.420 nan 0.000 0.264 240 P C -0.911 176.429 177.300 0.066 0.000 1.193 240 P CA 0.318 63.434 63.100 0.027 0.000 0.763 240 P CB 0.275 31.972 31.700 -0.006 0.000 0.810 241 L N 4.529 125.791 121.223 0.064 0.000 2.325 241 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 241 L C -0.045 176.864 176.870 0.065 0.000 1.004 241 L CA -0.693 54.224 54.840 0.127 0.000 0.823 241 L CB 1.080 43.289 42.059 0.249 0.000 1.236 241 L HN 0.226 nan 8.230 nan 0.000 0.415 242 I N 3.066 123.701 120.570 0.109 0.000 2.603 242 I HA 0.573 4.743 4.170 -0.000 0.000 0.300 242 I C -0.316 175.828 176.117 0.044 0.000 1.017 242 I CA -0.421 60.920 61.300 0.068 0.000 1.098 242 I CB 2.104 40.187 38.000 0.138 0.000 1.279 242 I HN 0.578 nan 8.210 nan 0.000 0.437 243 M N 5.848 125.436 119.600 -0.020 0.000 2.327 243 M HA 0.575 5.055 4.480 -0.000 0.000 0.298 243 M C -1.969 174.360 176.300 0.048 0.000 1.065 243 M CA -0.505 54.728 55.300 -0.111 0.000 0.916 243 M CB 1.853 34.218 32.600 -0.391 0.000 1.630 243 M HN 0.592 nan 8.290 nan 0.000 0.442 244 F N 2.990 122.853 119.950 -0.144 0.000 2.588 244 F HA 0.921 5.448 4.527 -0.000 0.000 0.314 244 F C -0.755 175.150 175.800 0.174 0.000 1.069 244 F CA -0.292 57.769 58.000 0.102 0.000 0.931 244 F CB 2.363 41.394 39.000 0.050 0.000 1.260 244 F HN 0.557 nan 8.300 nan 0.000 0.465 245 G N 3.381 111.722 108.800 -0.765 0.000 2.768 245 G HA2 0.461 4.421 3.960 -0.000 0.000 0.297 245 G HA3 0.461 4.421 3.960 -0.000 0.000 0.297 245 G C -2.162 172.118 174.900 -1.033 0.000 1.430 245 G CA -0.713 44.017 45.100 -0.616 0.000 1.030 245 G HN 0.792 nan 8.290 nan 0.000 0.553 246 V N 1.916 121.369 119.914 -0.768 0.000 2.811 246 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 246 V C 1.524 177.410 176.094 -0.347 0.000 1.063 246 V CA 1.958 63.940 62.300 -0.529 0.000 1.088 246 V CB 1.191 32.706 31.823 -0.512 0.000 0.982 246 V HN 2.574 nan 8.190 nan 0.000 0.485 247 G N 4.268 112.854 108.800 -0.356 0.000 2.176 247 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.252 247 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.252 247 G C 0.396 175.204 174.900 -0.154 0.000 1.024 247 G CA 0.248 45.211 45.100 -0.228 0.000 0.755 247 G HN 2.024 nan 8.290 nan 0.000 0.507 248 A N -0.601 122.024 122.820 -0.326 0.000 2.610 248 A HA 0.742 5.062 4.320 -0.000 0.000 0.291 248 A C 1.806 178.949 177.584 -0.735 0.000 1.116 248 A CA 1.378 53.097 52.037 -0.529 0.000 0.963 248 A CB 0.079 18.737 19.000 -0.570 0.000 1.220 248 A HN 0.687 nan 8.150 nan 0.000 0.530 249 S N 0.844 116.290 115.700 -0.424 0.000 2.383 249 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 249 S C 1.918 176.288 174.600 -0.384 0.000 1.030 249 S CA 1.690 59.661 58.200 -0.382 0.000 1.002 249 S CB -0.534 62.518 63.200 -0.246 0.000 0.829 249 S HN 0.936 nan 8.310 nan 0.000 0.467 250 H N 0.648 119.509 119.070 -0.348 0.000 2.561 250 H HA 0.129 4.685 4.556 -0.000 0.000 0.278 250 H C 1.302 176.407 175.328 -0.372 0.000 1.014 250 H CA 0.674 56.546 56.048 -0.293 0.000 1.211 250 H CB -0.452 29.182 29.762 -0.213 0.000 1.365 250 H HN 0.390 nan 8.280 nan 0.000 0.594 251 L N -0.009 120.600 121.223 -1.022 0.000 2.693 251 L HA 0.342 4.682 4.340 -0.000 0.000 0.235 251 L C 2.547 178.756 176.870 -1.102 0.000 1.127 251 L CA 0.362 54.553 54.840 -1.082 0.000 0.914 251 L CB 0.085 41.310 42.059 -1.390 0.000 1.193 251 L HN 0.215 nan 8.230 nan 0.000 0.502 252 A N 0.934 123.230 122.820 -0.874 0.000 1.972 252 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 252 A C 2.355 179.766 177.584 -0.288 0.000 1.169 252 A CA 1.750 53.410 52.037 -0.629 0.000 0.635 252 A CB -0.861 17.884 19.000 -0.425 0.000 0.810 252 A HN 0.410 nan 8.150 nan 0.000 0.446 253 G N -0.265 108.387 108.800 -0.246 0.000 2.418 253 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 253 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 253 G C 1.222 176.110 174.900 -0.019 0.000 1.158 253 G CA 1.112 46.143 45.100 -0.115 0.000 0.771 253 G HN 0.538 nan 8.290 nan 0.000 0.545 254 D N -0.215 120.137 120.400 -0.079 0.000 2.178 254 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 254 D C 2.143 178.588 176.300 0.242 0.000 0.974 254 D CA 0.683 54.723 54.000 0.068 0.000 0.841 254 D CB -0.082 40.737 40.800 0.033 0.000 0.953 254 D HN 0.395 nan 8.370 nan 0.000 0.478 255 W N 0.831 122.074 121.300 -0.095 0.000 2.381 255 W HA -0.074 4.586 4.660 -0.000 0.000 0.301 255 W C 2.301 178.778 176.519 -0.070 0.000 1.205 255 W CA 0.280 57.577 57.345 -0.081 0.000 1.285 255 W CB -1.509 27.867 29.460 -0.139 0.000 1.133 255 W HN 0.258 nan 8.180 nan 0.000 0.521 256 H N 0.301 119.432 119.070 0.103 0.000 2.422 256 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 256 H C 1.594 176.931 175.328 0.015 0.000 1.098 256 H CA 2.155 58.219 56.048 0.026 0.000 1.315 256 H CB -0.130 29.630 29.762 -0.003 0.000 1.382 256 H HN -0.145 nan 8.280 nan 0.000 0.523 257 D N 0.332 120.826 120.400 0.156 0.000 2.218 257 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 257 D C 0.509 176.828 176.300 0.032 0.000 0.976 257 D CA 0.582 54.643 54.000 0.102 0.000 0.853 257 D CB -0.081 40.794 40.800 0.125 0.000 0.939 257 D HN 0.391 nan 8.370 nan 0.000 0.481 258 L N 1.078 122.309 121.223 0.012 0.000 2.452 258 L HA 0.145 4.485 4.340 -0.000 0.000 0.267 258 L C -1.696 175.102 176.870 -0.120 0.000 1.188 258 L CA -1.598 53.228 54.840 -0.023 0.000 0.821 258 L CB 0.052 42.080 42.059 -0.052 0.000 1.102 258 L HN -0.238 nan 8.230 nan 0.000 0.470 259 P HA 0.053 nan 4.420 nan 0.000 0.269 259 P C -0.725 176.507 177.300 -0.113 0.000 1.601 259 P CA -0.099 62.973 63.100 -0.048 0.000 0.831 259 P CB -0.456 31.271 31.700 0.045 0.000 1.688 260 L N -3.254 117.755 121.223 -0.358 0.000 2.469 260 L HA 0.507 4.847 4.340 -0.000 0.000 0.253 260 L C 1.002 177.727 176.870 -0.242 0.000 1.143 260 L CA 0.208 54.780 54.840 -0.447 0.000 0.804 260 L CB 0.033 41.514 42.059 -0.963 0.000 1.214 260 L HN -0.282 nan 8.230 nan 0.000 0.476 261 D N -0.790 119.511 120.400 -0.164 0.000 2.455 261 D HA 0.188 4.828 4.640 -0.000 0.000 0.228 261 D C -0.304 175.948 176.300 -0.080 0.000 1.070 261 D CA 0.768 54.706 54.000 -0.103 0.000 0.881 261 D CB 1.283 42.048 40.800 -0.059 0.000 1.087 261 D HN 0.279 nan 8.370 nan 0.000 0.498 262 V N 2.109 121.985 119.914 -0.064 0.000 2.577 262 V HA 0.252 4.372 4.120 -0.000 0.000 0.303 262 V C -0.057 176.059 176.094 0.037 0.000 1.042 262 V CA -0.878 61.424 62.300 0.003 0.000 0.872 262 V CB 2.607 34.450 31.823 0.033 0.000 0.998 262 V HN -0.227 nan 8.190 nan 0.000 0.423 263 V N 3.648 123.619 119.914 0.095 0.000 2.385 263 V HA 0.539 4.659 4.120 -0.000 0.000 0.269 263 V C 1.063 177.283 176.094 0.210 0.000 1.043 263 V CA -0.143 62.262 62.300 0.175 0.000 0.906 263 V CB 1.292 33.222 31.823 0.178 0.000 0.995 263 V HN 0.987 nan 8.190 nan 0.000 0.467 264 G N 5.475 114.456 108.800 0.300 0.000 2.380 264 G HA2 0.547 4.507 3.960 -0.000 0.000 0.262 264 G HA3 0.547 4.507 3.960 -0.000 0.000 0.262 264 G C -0.638 174.501 174.900 0.398 0.000 1.243 264 G CA -0.446 44.890 45.100 0.392 0.000 0.865 264 G HN 0.617 nan 8.290 nan 0.000 0.513 265 L N 2.427 123.848 121.223 0.331 0.000 2.329 265 L HA 0.353 4.693 4.340 -0.000 0.000 0.279 265 L C -0.002 177.083 176.870 0.359 0.000 1.014 265 L CA -1.247 53.724 54.840 0.219 0.000 0.814 265 L CB 1.855 43.990 42.059 0.126 0.000 1.257 265 L HN 0.663 nan 8.230 nan 0.000 0.424 266 D N 1.015 121.550 120.400 0.225 0.000 2.433 266 D HA -0.024 4.616 4.640 -0.000 0.000 0.255 266 D C 0.788 177.158 176.300 0.116 0.000 1.226 266 D CA -0.600 53.539 54.000 0.232 0.000 1.015 266 D CB 0.564 41.295 40.800 -0.115 0.000 1.091 266 D HN 0.606 nan 8.370 nan 0.000 0.527 267 W N -0.593 120.761 121.300 0.090 0.000 2.721 267 W HA 0.138 4.798 4.660 -0.000 0.000 0.245 267 W C 1.150 177.688 176.519 0.032 0.000 1.276 267 W CA -0.257 57.124 57.345 0.060 0.000 1.342 267 W CB -0.233 29.264 29.460 0.063 0.000 1.135 267 W HN 0.161 nan 8.180 nan 0.000 0.654 268 R N 0.300 120.561 120.500 -0.398 0.000 2.312 268 R HA 0.204 4.544 4.340 -0.000 0.000 0.205 268 R C -0.251 175.950 176.300 -0.165 0.000 0.904 268 R CA -0.076 55.840 56.100 -0.306 0.000 1.052 268 R CB -0.022 30.006 30.300 -0.453 0.000 1.014 268 R HN 0.072 nan 8.270 nan 0.000 0.503 269 L N 0.858 122.004 121.223 -0.129 0.000 2.318 269 L HA 0.520 4.860 4.340 -0.000 0.000 0.277 269 L C 0.038 176.890 176.870 -0.030 0.000 1.008 269 L CA -0.660 54.126 54.840 -0.090 0.000 0.846 269 L CB 1.051 43.035 42.059 -0.125 0.000 1.220 269 L HN 0.079 nan 8.230 nan 0.000 0.423 270 G N 4.149 112.938 108.800 -0.018 0.000 2.569 270 G HA2 0.292 4.252 3.960 -0.000 0.000 0.249 270 G HA3 0.292 4.252 3.960 -0.000 0.000 0.249 270 G C 1.038 175.931 174.900 -0.012 0.000 1.216 270 G CA -0.422 44.681 45.100 0.005 0.000 0.845 270 G HN 0.734 nan 8.290 nan 0.000 0.568 271 I N 0.189 120.751 120.570 -0.014 0.000 2.090 271 I HA -0.155 4.015 4.170 -0.000 0.000 0.236 271 I C 2.275 178.358 176.117 -0.055 0.000 1.064 271 I CA 1.222 62.495 61.300 -0.044 0.000 1.324 271 I CB -0.219 37.714 38.000 -0.112 0.000 1.044 271 I HN 0.363 nan 8.210 nan 0.000 0.399 272 D N 0.674 121.039 120.400 -0.058 0.000 2.133 272 D HA -0.268 4.372 4.640 -0.000 0.000 0.192 272 D C 2.017 178.289 176.300 -0.046 0.000 1.001 272 D CA 1.530 55.499 54.000 -0.051 0.000 0.844 272 D CB -0.307 40.468 40.800 -0.041 0.000 0.944 272 D HN 0.418 nan 8.370 nan 0.000 0.447 273 E N 0.164 120.339 120.200 -0.042 0.000 2.085 273 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 273 E C 1.936 178.500 176.600 -0.060 0.000 0.994 273 E CA 1.173 57.545 56.400 -0.047 0.000 0.801 273 E CB -0.017 29.657 29.700 -0.043 0.000 0.743 273 E HN 0.206 nan 8.360 nan 0.000 0.453 274 A N 0.873 123.657 122.820 -0.060 0.000 1.898 274 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 274 A C 2.134 179.669 177.584 -0.082 0.000 1.181 274 A CA 1.296 53.288 52.037 -0.074 0.000 0.620 274 A CB -0.346 18.621 19.000 -0.055 0.000 0.819 274 A HN 0.092 nan 8.150 nan 0.000 0.442 275 R N 0.895 121.356 120.500 -0.065 0.000 2.080 275 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 275 R C 2.594 178.852 176.300 -0.069 0.000 1.137 275 R CA 1.940 58.002 56.100 -0.063 0.000 0.943 275 R CB -1.050 29.221 30.300 -0.048 0.000 0.846 275 R HN 0.692 nan 8.270 nan 0.000 0.431 276 S N 0.231 115.894 115.700 -0.061 0.000 2.469 276 S HA -0.091 4.379 4.470 -0.000 0.000 0.238 276 S C 1.382 175.941 174.600 -0.068 0.000 0.998 276 S CA 0.996 59.162 58.200 -0.057 0.000 0.957 276 S CB -0.108 63.065 63.200 -0.046 0.000 0.764 276 S HN 0.230 nan 8.310 nan 0.000 0.514 277 K N 0.720 121.069 120.400 -0.085 0.000 2.458 277 K HA 0.280 4.600 4.320 -0.000 0.000 0.194 277 K C 1.120 177.638 176.600 -0.136 0.000 1.024 277 K CA 0.335 56.562 56.287 -0.101 0.000 1.108 277 K CB -0.122 32.313 32.500 -0.108 0.000 0.846 277 K HN 0.545 nan 8.250 nan 0.000 0.518 278 G N 1.663 110.378 108.800 -0.142 0.000 2.157 278 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.248 278 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.248 278 G C 0.069 174.752 174.900 -0.360 0.000 0.979 278 G CA -0.310 44.678 45.100 -0.187 0.000 0.650 278 G HN 0.258 nan 8.290 nan 0.000 0.529 279 I N 1.398 121.768 120.570 -0.333 0.000 2.308 279 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 279 I C 1.381 177.410 176.117 -0.147 0.000 1.078 279 I CA 0.648 61.696 61.300 -0.420 0.000 1.292 279 I CB 1.394 39.279 38.000 -0.193 0.000 1.423 279 I HN 0.110 nan 8.210 nan 0.000 0.493 280 T N 4.682 119.230 114.554 -0.011 0.000 2.964 280 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 280 T C 0.996 175.808 174.700 0.188 0.000 0.982 280 T CA 0.077 62.237 62.100 0.100 0.000 0.959 280 T CB 0.268 69.182 68.868 0.077 0.000 1.141 280 T HN 0.358 nan 8.240 nan 0.000 0.494 281 K N 2.720 123.334 120.400 0.357 0.000 2.286 281 K HA 0.218 4.538 4.320 -0.000 0.000 0.256 281 K C 0.515 177.181 176.600 0.109 0.000 0.999 281 K CA 0.004 56.372 56.287 0.136 0.000 0.908 281 K CB 0.411 32.892 32.500 -0.032 0.000 0.981 281 K HN 0.357 nan 8.250 nan 0.000 0.500 282 T N -1.544 113.045 114.554 0.058 0.000 2.939 282 T HA 0.082 4.432 4.350 -0.000 0.000 0.319 282 T C 0.050 174.812 174.700 0.103 0.000 1.082 282 T CA -0.754 61.389 62.100 0.072 0.000 1.133 282 T CB 0.429 69.310 68.868 0.023 0.000 1.019 282 T HN 0.164 nan 8.240 nan 0.000 0.548 283 V N 3.468 123.475 119.914 0.156 0.000 2.680 283 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 283 V C -0.247 175.985 176.094 0.231 0.000 1.052 283 V CA -0.860 61.551 62.300 0.184 0.000 0.908 283 V CB 1.927 33.851 31.823 0.168 0.000 1.001 283 V HN 1.091 nan 8.190 nan 0.000 0.431 284 Q N 2.790 122.702 119.800 0.186 0.000 2.340 284 Q HA 0.632 4.972 4.340 -0.000 0.000 0.268 284 Q C 0.051 176.105 176.000 0.090 0.000 1.031 284 Q CA 0.456 56.336 55.803 0.128 0.000 0.804 284 Q CB 1.883 30.682 28.738 0.102 0.000 1.286 284 Q HN 1.311 nan 8.270 nan 0.000 0.448 285 G N 2.885 111.688 108.800 0.004 0.000 2.796 285 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.226 285 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.226 285 G C -0.025 174.885 174.900 0.017 0.000 1.381 285 G CA 0.211 45.213 45.100 -0.164 0.000 0.867 285 G HN 0.957 nan 8.290 nan 0.000 0.552 286 N N -3.121 115.552 118.700 -0.045 0.000 2.455 286 N HA -0.130 4.610 4.740 -0.000 0.000 0.329 286 N C 0.332 175.938 175.510 0.160 0.000 1.589 286 N CA 0.558 53.682 53.050 0.123 0.000 3.098 286 N CB -0.611 37.979 38.487 0.171 0.000 1.626 286 N HN 1.222 nan 8.380 nan 0.000 1.125 287 L N 3.665 124.913 121.223 0.041 0.000 2.513 287 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 287 L C 0.179 177.094 176.870 0.075 0.000 1.187 287 L CA 0.362 55.266 54.840 0.107 0.000 0.895 287 L CB 0.364 42.513 42.059 0.151 0.000 1.147 287 L HN 0.062 nan 8.230 nan 0.000 0.483 288 D N 7.312 127.733 120.400 0.035 0.000 2.412 288 D HA 0.019 4.659 4.640 -0.000 0.000 0.257 288 D C -1.727 174.455 176.300 -0.196 0.000 1.217 288 D CA -1.456 52.386 54.000 -0.263 0.000 0.897 288 D CB 1.454 41.959 40.800 -0.492 0.000 1.132 288 D HN 0.401 nan 8.370 nan 0.000 0.493 289 P HA -0.144 nan 4.420 nan 0.000 0.219 289 P C 1.328 178.717 177.300 0.147 0.000 1.146 289 P CA 1.034 64.152 63.100 0.030 0.000 0.808 289 P CB 0.063 31.876 31.700 0.188 0.000 0.779 290 S N -1.009 114.679 115.700 -0.020 0.000 2.474 290 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 290 S C 1.827 176.429 174.600 0.003 0.000 0.997 290 S CA 0.683 58.888 58.200 0.009 0.000 0.949 290 S CB -1.533 61.557 63.200 -0.184 0.000 0.766 290 S HN 0.085 nan 8.310 nan 0.000 0.517 291 I N 1.243 121.782 120.570 -0.052 0.000 2.614 291 I HA -0.085 4.085 4.170 -0.000 0.000 0.258 291 I C 1.926 178.018 176.117 -0.042 0.000 1.189 291 I CA 0.862 62.129 61.300 -0.056 0.000 1.462 291 I CB -0.393 37.565 38.000 -0.069 0.000 1.092 291 I HN 0.308 nan 8.210 nan 0.000 0.442 292 L N 0.223 121.427 121.223 -0.032 0.000 2.456 292 L HA -0.136 4.204 4.340 -0.000 0.000 0.224 292 L C 1.909 178.759 176.870 -0.033 0.000 1.148 292 L CA 0.853 55.653 54.840 -0.067 0.000 0.825 292 L CB -0.332 41.620 42.059 -0.179 0.000 0.937 292 L HN 0.333 nan 8.230 nan 0.000 0.450 293 L N -0.863 120.373 121.223 0.021 0.000 2.607 293 L HA 0.266 4.606 4.340 -0.000 0.000 0.228 293 L C 1.194 178.074 176.870 0.016 0.000 1.123 293 L CA -0.470 54.392 54.840 0.037 0.000 0.890 293 L CB -0.184 41.932 42.059 0.096 0.000 1.103 293 L HN 0.099 nan 8.230 nan 0.000 0.468 294 A N 0.324 123.141 122.820 -0.006 0.000 2.271 294 A HA 0.591 4.911 4.320 -0.000 0.000 0.288 294 A C -2.241 175.336 177.584 -0.011 0.000 1.094 294 A CA -1.270 50.755 52.037 -0.021 0.000 0.828 294 A CB -0.152 18.817 19.000 -0.051 0.000 1.091 294 A HN -0.089 nan 8.150 nan 0.000 0.493 295 P HA -0.089 nan 4.420 nan 0.000 0.267 295 P C 0.840 178.147 177.300 0.012 0.000 1.201 295 P CA -0.249 62.863 63.100 0.020 0.000 0.775 295 P CB 0.303 32.004 31.700 0.002 0.000 0.854 296 W N 2.860 124.110 121.300 -0.082 0.000 2.305 296 W HA -0.247 4.413 4.660 -0.000 0.000 0.308 296 W C 1.215 177.651 176.519 -0.139 0.000 1.226 296 W CA 1.641 58.918 57.345 -0.113 0.000 1.253 296 W CB -0.132 29.260 29.460 -0.113 0.000 1.146 296 W HN 0.406 nan 8.180 nan 0.000 0.507 297 E N 0.239 120.298 120.200 -0.235 0.000 2.085 297 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 297 E C 2.138 178.513 176.600 -0.375 0.000 0.994 297 E CA 1.662 57.874 56.400 -0.313 0.000 0.801 297 E CB -0.890 28.741 29.700 -0.115 0.000 0.743 297 E HN 0.258 nan 8.360 nan 0.000 0.453 298 V N 1.609 121.355 119.914 -0.280 0.000 2.358 298 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 298 V C 2.420 178.310 176.094 -0.340 0.000 1.047 298 V CA 1.377 63.531 62.300 -0.243 0.000 1.035 298 V CB -0.466 31.269 31.823 -0.147 0.000 0.658 298 V HN 0.190 nan 8.190 nan 0.000 0.452 299 I N 0.069 120.355 120.570 -0.472 0.000 2.179 299 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 299 I C 2.587 178.245 176.117 -0.766 0.000 1.088 299 I CA 2.058 63.021 61.300 -0.562 0.000 1.357 299 I CB -0.404 37.226 38.000 -0.616 0.000 1.051 299 I HN 0.401 nan 8.210 nan 0.000 0.409 300 E N 0.613 120.086 120.200 -1.212 0.000 2.051 300 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 300 E C 2.319 178.548 176.600 -0.618 0.000 0.991 300 E CA 1.055 56.733 56.400 -1.203 0.000 0.799 300 E CB 0.026 28.894 29.700 -1.387 0.000 0.748 300 E HN 0.336 nan 8.360 nan 0.000 0.449 301 Q N 0.510 120.033 119.800 -0.461 0.000 2.050 301 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 301 Q C 2.006 177.898 176.000 -0.180 0.000 0.980 301 Q CA 1.289 56.936 55.803 -0.260 0.000 0.840 301 Q CB 0.052 28.668 28.738 -0.203 0.000 0.898 301 Q HN 0.179 nan 8.270 nan 0.000 0.424 302 K N -0.524 119.770 120.400 -0.178 0.000 2.148 302 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 302 K C 2.092 178.670 176.600 -0.036 0.000 1.050 302 K CA 1.187 57.422 56.287 -0.087 0.000 0.942 302 K CB -0.375 32.081 32.500 -0.073 0.000 0.724 302 K HN 0.198 nan 8.250 nan 0.000 0.446 303 T N 1.706 116.217 114.554 -0.072 0.000 2.737 303 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 303 T C 1.931 176.596 174.700 -0.059 0.000 1.038 303 T CA 1.500 63.593 62.100 -0.011 0.000 1.144 303 T CB -0.047 68.800 68.868 -0.034 0.000 0.866 303 T HN 0.311 nan 8.240 nan 0.000 0.434 304 K N 1.249 121.584 120.400 -0.109 0.000 2.063 304 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 304 K C 2.084 178.613 176.600 -0.118 0.000 1.048 304 K CA 1.634 57.761 56.287 -0.266 0.000 0.928 304 K CB -0.089 32.226 32.500 -0.308 0.000 0.713 304 K HN 0.408 nan 8.250 nan 0.000 0.442 305 E N 0.310 120.476 120.200 -0.057 0.000 2.153 305 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 305 E C 2.022 178.628 176.600 0.010 0.000 0.988 305 E CA 1.441 57.833 56.400 -0.013 0.000 0.811 305 E CB -0.089 29.607 29.700 -0.008 0.000 0.746 305 E HN 0.434 nan 8.360 nan 0.000 0.466 306 I N 0.672 121.269 120.570 0.046 0.000 2.277 306 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 306 I C 2.283 178.422 176.117 0.037 0.000 1.094 306 I CA 0.683 62.043 61.300 0.099 0.000 1.393 306 I CB -0.198 37.980 38.000 0.296 0.000 1.078 306 I HN 0.073 nan 8.210 nan 0.000 0.417 307 L N 0.569 121.842 121.223 0.083 0.000 2.043 307 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 307 L C 2.180 179.088 176.870 0.062 0.000 1.075 307 L CA 1.363 56.287 54.840 0.141 0.000 0.752 307 L CB -0.879 41.265 42.059 0.141 0.000 0.891 307 L HN 0.296 nan 8.230 nan 0.000 0.432 308 D N -0.237 120.210 120.400 0.079 0.000 2.149 308 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 308 D C 2.325 178.601 176.300 -0.039 0.000 0.990 308 D CA 1.200 55.240 54.000 0.066 0.000 0.839 308 D CB -0.135 40.716 40.800 0.084 0.000 0.948 308 D HN 0.490 nan 8.370 nan 0.000 0.460 309 Q N -0.021 119.719 119.800 -0.099 0.000 2.083 309 Q HA 0.007 4.347 4.340 -0.000 0.000 0.198 309 Q C 2.369 178.186 176.000 -0.304 0.000 0.969 309 Q CA 1.195 56.906 55.803 -0.152 0.000 0.838 309 Q CB -0.222 28.441 28.738 -0.125 0.000 0.900 309 Q HN 0.261 nan 8.270 nan 0.000 0.436 310 G N 0.931 109.359 108.800 -0.620 0.000 2.422 310 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 310 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 310 G C 1.301 175.849 174.900 -0.586 0.000 1.146 310 G CA 0.439 44.720 45.100 -1.365 0.000 0.769 310 G HN 0.198 nan 8.290 nan 0.000 0.547 311 M N 0.941 120.411 119.600 -0.217 0.000 2.682 311 M HA 0.115 4.595 4.480 -0.000 0.000 0.235 311 M C 1.632 177.932 176.300 -0.000 0.000 1.114 311 M CA 0.280 55.600 55.300 0.034 0.000 1.053 311 M CB 0.154 32.812 32.600 0.096 0.000 1.599 311 M HN 0.109 nan 8.290 nan 0.000 0.520 312 E N 0.665 120.834 120.200 -0.053 0.000 2.204 312 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 312 E C 0.887 177.483 176.600 -0.008 0.000 0.989 312 E CA 0.665 57.046 56.400 -0.031 0.000 0.824 312 E CB 0.138 29.808 29.700 -0.050 0.000 0.756 312 E HN 0.506 nan 8.360 nan 0.000 0.477 313 S N -0.577 115.128 115.700 0.007 0.000 2.661 313 S HA 0.301 4.771 4.470 -0.000 0.000 0.285 313 S C 0.269 174.913 174.600 0.073 0.000 1.138 313 S CA -0.857 57.363 58.200 0.033 0.000 0.855 313 S CB 1.866 65.084 63.200 0.029 0.000 1.136 313 S HN -0.294 nan 8.310 nan 0.000 0.484 314 D N 1.228 121.664 120.400 0.059 0.000 2.219 314 D HA 0.097 4.737 4.640 -0.000 0.000 0.205 314 D C 1.247 177.596 176.300 0.082 0.000 0.970 314 D CA 1.248 55.285 54.000 0.062 0.000 0.851 314 D CB -0.675 40.141 40.800 0.026 0.000 0.943 314 D HN 0.780 nan 8.370 nan 0.000 0.488 315 G N 0.511 109.363 108.800 0.087 0.000 2.985 315 G HA2 0.278 4.238 3.960 -0.000 0.000 0.282 315 G HA3 0.278 4.238 3.960 -0.000 0.000 0.282 315 G C -0.919 174.103 174.900 0.203 0.000 0.791 315 G CA -0.215 44.940 45.100 0.092 0.000 1.934 315 G HN 0.013 nan 8.290 nan 0.000 0.563 316 F N 2.590 122.545 119.950 0.009 0.000 2.607 316 F HA 0.594 5.121 4.527 -0.000 0.000 0.322 316 F C -1.351 174.488 175.800 0.065 0.000 1.176 316 F CA -2.161 55.867 58.000 0.046 0.000 0.977 316 F CB 1.276 40.315 39.000 0.065 0.000 1.242 316 F HN 0.109 nan 8.300 nan 0.000 0.465 317 I N 7.101 127.476 120.570 -0.325 0.000 2.389 317 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 317 I C -0.925 174.864 176.117 -0.547 0.000 0.999 317 I CA -0.873 60.206 61.300 -0.368 0.000 1.129 317 I CB 1.527 39.522 38.000 -0.009 0.000 1.288 317 I HN 0.532 nan 8.210 nan 0.000 0.444 318 F N 7.403 126.900 119.950 -0.756 0.000 2.412 318 F HA 0.464 4.991 4.527 -0.000 0.000 0.348 318 F C 0.086 175.708 175.800 -0.296 0.000 1.102 318 F CA 0.389 58.126 58.000 -0.438 0.000 1.196 318 F CB 0.438 39.270 39.000 -0.279 0.000 1.144 318 F HN 0.509 nan 8.300 nan 0.000 0.541 319 N N 4.318 122.404 118.700 -1.024 0.000 3.020 319 N HA 0.385 5.125 4.740 -0.000 0.000 0.248 319 N C -1.379 173.620 175.510 -0.853 0.000 1.480 319 N CA -0.573 51.929 53.050 -0.912 0.000 0.874 319 N CB 1.362 39.353 38.487 -0.826 0.000 1.433 319 N HN 0.601 nan 8.380 nan 0.000 0.530 320 L N -0.041 120.910 121.223 -0.454 0.000 2.476 320 L HA 0.344 4.684 4.340 -0.000 0.000 0.255 320 L C 1.816 178.592 176.870 -0.157 0.000 1.218 320 L CA -0.166 54.527 54.840 -0.246 0.000 0.819 320 L CB 0.286 42.274 42.059 -0.118 0.000 1.119 320 L HN 0.794 nan 8.230 nan 0.000 0.485 321 G N -1.968 106.885 108.800 0.089 0.000 2.985 321 G HA2 0.100 4.060 3.960 -0.000 0.000 0.209 321 G HA3 0.100 4.060 3.960 -0.000 0.000 0.209 321 G C 0.077 175.324 174.900 0.578 0.000 1.165 321 G CA 0.329 45.648 45.100 0.365 0.000 0.776 321 G HN 0.628 nan 8.290 nan 0.000 0.541 322 H N -1.690 117.490 119.070 0.184 0.000 2.954 322 H HA 0.487 5.043 4.556 -0.000 0.000 0.262 322 H C 0.117 175.450 175.328 0.008 0.000 1.515 322 H CA -0.290 55.900 56.048 0.236 0.000 1.179 322 H CB 0.723 30.756 29.762 0.452 0.000 1.888 322 H HN 0.101 nan 8.280 nan 0.000 0.645 323 G N 0.589 109.303 108.800 -0.142 0.000 2.448 323 G HA2 0.466 4.426 3.960 -0.000 0.000 0.285 323 G HA3 0.466 4.426 3.960 -0.000 0.000 0.285 323 G C -0.506 174.344 174.900 -0.084 0.000 1.176 323 G CA -0.184 44.821 45.100 -0.158 0.000 0.852 323 G HN 0.431 nan 8.290 nan 0.000 0.530 324 V N 1.526 121.374 119.914 -0.110 0.000 2.720 324 V HA 0.163 4.283 4.120 -0.000 0.000 0.307 324 V C 0.303 176.327 176.094 -0.117 0.000 1.071 324 V CA 0.531 62.707 62.300 -0.206 0.000 1.199 324 V CB -0.792 30.895 31.823 -0.226 0.000 0.900 324 V HN 0.532 nan 8.190 nan 0.000 0.494 325 F N 3.825 123.708 119.950 -0.112 0.000 2.541 325 F HA 0.618 5.145 4.527 -0.000 0.000 0.331 325 F C -1.740 174.028 175.800 -0.053 0.000 1.057 325 F CA -3.035 54.917 58.000 -0.079 0.000 0.975 325 F CB 0.221 39.181 39.000 -0.067 0.000 1.246 325 F HN 0.249 nan 8.300 nan 0.000 0.484 326 P HA -0.172 nan 4.420 nan 0.000 0.217 326 P C 0.208 177.523 177.300 0.025 0.000 1.151 326 P CA 1.977 65.119 63.100 0.070 0.000 0.849 326 P CB -0.006 31.768 31.700 0.123 0.000 0.787 327 D N -1.823 118.640 120.400 0.104 0.000 2.347 327 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 327 D C 0.214 176.450 176.300 -0.107 0.000 0.976 327 D CA 0.218 54.259 54.000 0.069 0.000 0.884 327 D CB -0.327 40.613 40.800 0.233 0.000 0.915 327 D HN 0.001 nan 8.370 nan 0.000 0.526 328 V N 1.038 120.721 119.914 -0.386 0.000 2.673 328 V HA -0.010 4.110 4.120 -0.000 0.000 0.303 328 V C 0.726 176.683 176.094 -0.229 0.000 1.046 328 V CA -0.249 61.788 62.300 -0.438 0.000 1.126 328 V CB 1.326 32.733 31.823 -0.693 0.000 0.934 328 V HN 0.090 nan 8.190 nan 0.000 0.487 329 S N 6.094 121.688 115.700 -0.177 0.000 2.499 329 S HA 0.279 4.748 4.470 -0.000 0.000 0.275 329 S C -1.261 173.258 174.600 -0.134 0.000 1.257 329 S CA -1.244 56.889 58.200 -0.112 0.000 1.050 329 S CB 1.168 64.323 63.200 -0.075 0.000 0.937 329 S HN 0.595 nan 8.310 nan 0.000 0.490 330 P HA -0.146 nan 4.420 nan 0.000 0.216 330 P C 1.126 178.406 177.300 -0.034 0.000 1.153 330 P CA 1.297 64.414 63.100 0.029 0.000 0.858 330 P CB 0.114 31.925 31.700 0.184 0.000 0.789 331 E N -0.645 119.539 120.200 -0.027 0.000 2.070 331 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 331 E C 1.980 178.503 176.600 -0.128 0.000 1.004 331 E CA 1.399 57.763 56.400 -0.059 0.000 0.805 331 E CB -0.760 28.905 29.700 -0.057 0.000 0.744 331 E HN 0.036 nan 8.360 nan 0.000 0.451 332 V N 1.449 121.286 119.914 -0.130 0.000 2.287 332 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 332 V C 2.352 178.351 176.094 -0.158 0.000 1.053 332 V CA 1.664 63.901 62.300 -0.104 0.000 1.027 332 V CB -0.485 31.306 31.823 -0.054 0.000 0.646 332 V HN 0.273 nan 8.190 nan 0.000 0.447 333 L N -0.251 120.760 121.223 -0.353 0.000 2.131 333 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 333 L C 2.559 179.152 176.870 -0.461 0.000 1.092 333 L CA 1.846 56.328 54.840 -0.596 0.000 0.759 333 L CB -0.613 40.783 42.059 -1.104 0.000 0.903 333 L HN 0.350 nan 8.230 nan 0.000 0.435 334 K N 0.756 120.948 120.400 -0.348 0.000 2.025 334 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 334 K C 2.266 178.846 176.600 -0.033 0.000 1.049 334 K CA 1.374 57.633 56.287 -0.046 0.000 0.933 334 K CB 0.023 32.585 32.500 0.104 0.000 0.714 334 K HN 0.070 nan 8.250 nan 0.000 0.438 335 K N 0.522 120.847 120.400 -0.126 0.000 2.057 335 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 335 K C 2.208 178.799 176.600 -0.015 0.000 1.049 335 K CA 1.122 57.272 56.287 -0.228 0.000 0.931 335 K CB -0.120 32.034 32.500 -0.576 0.000 0.714 335 K HN 0.131 nan 8.250 nan 0.000 0.440 336 L N 1.093 122.418 121.223 0.170 0.000 2.083 336 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 336 L C 1.915 178.962 176.870 0.296 0.000 1.083 336 L CA 1.936 57.034 54.840 0.429 0.000 0.752 336 L CB -0.725 41.533 42.059 0.331 0.000 0.899 336 L HN 0.122 nan 8.230 nan 0.000 0.433 337 T N -0.080 114.583 114.554 0.182 0.000 2.708 337 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 337 T C 1.940 176.567 174.700 -0.121 0.000 1.037 337 T CA 1.354 63.472 62.100 0.031 0.000 1.146 337 T CB -0.628 68.293 68.868 0.087 0.000 0.865 337 T HN 0.522 nan 8.240 nan 0.000 0.435 338 A N 1.224 124.071 122.820 0.045 0.000 1.908 338 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 338 A C 2.027 179.702 177.584 0.152 0.000 1.181 338 A CA 1.467 53.565 52.037 0.101 0.000 0.627 338 A CB -1.004 18.053 19.000 0.095 0.000 0.818 338 A HN 0.464 nan 8.150 nan 0.000 0.445 339 F N 0.809 120.808 119.950 0.080 0.000 2.102 339 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 339 F C 2.244 178.099 175.800 0.091 0.000 1.105 339 F CA 1.887 59.970 58.000 0.138 0.000 1.239 339 F CB -0.498 38.665 39.000 0.273 0.000 0.991 339 F HN 0.022 nan 8.300 nan 0.000 0.474 340 V N 0.282 120.095 119.914 -0.169 0.000 2.332 340 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 340 V C 2.331 178.348 176.094 -0.128 0.000 1.055 340 V CA 2.514 64.627 62.300 -0.312 0.000 1.038 340 V CB -1.059 30.576 31.823 -0.313 0.000 0.651 340 V HN 0.469 nan 8.190 nan 0.000 0.450 341 H N -0.458 118.574 119.070 -0.063 0.000 2.293 341 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 341 H C 2.498 177.776 175.328 -0.083 0.000 1.082 341 H CA 1.661 57.662 56.048 -0.078 0.000 1.308 341 H CB 0.176 29.850 29.762 -0.147 0.000 1.375 341 H HN 0.403 nan 8.280 nan 0.000 0.495 342 E N 0.100 120.333 120.200 0.056 0.000 2.047 342 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 342 E C 1.872 178.452 176.600 -0.034 0.000 0.987 342 E CA 0.983 57.397 56.400 0.024 0.000 0.799 342 E CB -0.180 29.571 29.700 0.084 0.000 0.752 342 E HN 0.416 nan 8.360 nan 0.000 0.449 343 Y N 0.956 121.064 120.300 -0.319 0.000 2.181 343 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 343 Y C 2.468 178.265 175.900 -0.171 0.000 1.146 343 Y CA 1.884 59.773 58.100 -0.351 0.000 1.164 343 Y CB -0.367 37.602 38.460 -0.818 0.000 0.982 343 Y HN 0.134 nan 8.280 nan 0.000 0.515 344 S N -0.761 114.907 115.700 -0.053 0.000 2.387 344 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 344 S C 2.043 176.627 174.600 -0.027 0.000 1.026 344 S CA 1.165 59.358 58.200 -0.012 0.000 0.972 344 S CB -0.673 62.597 63.200 0.116 0.000 0.814 344 S HN 0.687 nan 8.310 nan 0.000 0.477 345 Q N 1.315 121.119 119.800 0.006 0.000 2.079 345 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 345 Q C 1.785 177.759 176.000 -0.043 0.000 0.974 345 Q CA 1.450 57.261 55.803 0.012 0.000 0.840 345 Q CB -0.219 28.530 28.738 0.017 0.000 0.898 345 Q HN 0.538 nan 8.270 nan 0.000 0.430 346 N N 0.585 119.233 118.700 -0.086 0.000 2.104 346 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 346 N C 1.577 177.000 175.510 -0.146 0.000 1.024 346 N CA 1.252 54.237 53.050 -0.108 0.000 0.853 346 N CB -0.149 38.265 38.487 -0.123 0.000 1.008 346 N HN 0.069 nan 8.380 nan 0.000 0.424 347 K N 1.266 121.528 120.400 -0.231 0.000 2.103 347 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 347 K C 1.675 178.212 176.600 -0.105 0.000 1.052 347 K CA 1.023 57.178 56.287 -0.220 0.000 0.945 347 K CB 0.089 32.383 32.500 -0.342 0.000 0.722 347 K HN 0.124 nan 8.250 nan 0.000 0.443 348 K N -0.124 120.237 120.400 -0.066 0.000 2.366 348 K HA 0.048 4.368 4.320 -0.000 0.000 0.198 348 K C 0.975 177.563 176.600 -0.020 0.000 1.044 348 K CA 0.407 56.679 56.287 -0.024 0.000 0.973 348 K CB -0.023 32.480 32.500 0.005 0.000 0.767 348 K HN 0.270 nan 8.250 nan 0.000 0.475 349 M N 0.000 119.583 119.600 -0.028 0.000 2.572 349 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 349 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 349 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411