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 1mpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDFHGYARSG IGWTGSGGEQ QcFQTTGAQS KYRLGNEcET YAELKLGQEV DATA SEQUENCE WKEGDKSFYF DTNVAYSVAQ QNDWEATDPA FREANVQGKN LIEWLPGSTI DATA SEQUENCE WAGKRFYQRH DVHMIDFYYW DISGPGAGLE NIDVGFGKLS LAATRSSEAG DATA SEQUENCE GSSSFASNNI YDYTNETAND VFDVRLAQME INPGGTLELG VDYGRANLRD DATA SEQUENCE NYRLVDGASK DGWLFTAEHT QSVLKGFNKF VVQYATDSMT SQGKGLSQGS DATA SEQUENCE GVAFDNEKFA YNINNNGHML RILDHGAISM GDNWDMMYVG MYQDINWDND DATA SEQUENCE NGTKWWTVGI RPMYKWTPIM STVMEIGYDN VESQRTGDKN NQYKITLAQQ DATA SEQUENCE WQAGDSIWSR PAIRVFATYA KWDEKWGYDY TGNADNNANF GKAVPADFNG DATA SEQUENCE GSFGRGDSDE WTFGAQMEIW W VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.155 176.094 0.101 0.000 1.182 1 V CA 0.000 62.349 62.300 0.081 0.000 1.235 1 V CB 0.000 31.853 31.823 0.050 0.000 1.184 2 D N 3.950 124.428 120.400 0.130 0.000 2.175 2 D HA 0.624 5.264 4.640 0.000 0.000 0.248 2 D C -1.122 175.251 176.300 0.121 0.000 1.047 2 D CA 0.360 54.432 54.000 0.121 0.000 0.883 2 D CB 1.737 42.676 40.800 0.231 0.000 1.180 2 D HN 0.457 nan 8.370 nan 0.000 0.438 3 F N 3.175 122.969 119.950 -0.260 0.000 2.579 3 F HA 0.350 4.877 4.527 0.000 0.000 0.325 3 F C -1.266 174.358 175.800 -0.293 0.000 1.162 3 F CA -0.372 57.559 58.000 -0.115 0.000 0.946 3 F CB 0.928 39.971 39.000 0.072 0.000 1.211 3 F HN 0.279 nan 8.300 nan 0.000 0.447 4 H N 2.854 121.734 119.070 -0.316 0.000 2.977 4 H HA 0.878 5.434 4.556 0.000 0.000 0.350 4 H C -0.169 174.223 175.328 -1.559 0.000 1.238 4 H CA -0.616 54.807 56.048 -1.042 0.000 1.124 4 H CB 1.814 31.245 29.762 -0.552 0.000 1.866 4 H HN 0.882 nan 8.280 nan 0.000 0.550 5 G N -0.509 106.980 108.800 -2.185 0.000 2.364 5 G HA2 0.325 4.285 3.960 0.000 0.000 0.286 5 G HA3 0.325 4.285 3.960 0.000 0.000 0.286 5 G C -2.405 171.879 174.900 -1.027 0.000 1.241 5 G CA -0.488 43.599 45.100 -1.688 0.000 0.887 5 G HN 0.502 nan 8.290 nan 0.000 0.484 6 Y N -0.079 119.959 120.300 -0.437 0.000 2.552 6 Y HA 0.779 5.329 4.550 0.001 0.000 0.337 6 Y C -0.880 175.219 175.900 0.331 0.000 1.094 6 Y CA -0.317 57.883 58.100 0.166 0.000 1.028 6 Y CB 1.757 40.342 38.460 0.208 0.000 1.321 6 Y HN 1.773 nan 8.280 nan 0.000 0.456 7 A N 4.951 127.749 122.820 -0.038 0.000 2.594 7 A HA 0.825 5.146 4.320 0.000 0.000 0.296 7 A C -1.825 175.794 177.584 0.057 0.000 1.056 7 A CA -0.769 51.410 52.037 0.237 0.000 0.693 7 A CB 1.612 20.762 19.000 0.249 0.000 1.278 7 A HN 1.039 nan 8.150 nan 0.000 0.408 8 R N 0.076 120.743 120.500 0.278 0.000 2.651 8 R HA 0.902 5.242 4.340 0.000 0.000 0.278 8 R C -1.020 175.390 176.300 0.183 0.000 1.010 8 R CA -0.210 56.026 56.100 0.227 0.000 0.896 8 R CB 1.959 32.485 30.300 0.376 0.000 1.211 8 R HN 1.242 nan 8.270 nan 0.000 0.456 9 S N 0.709 116.482 115.700 0.122 0.000 2.543 9 S HA 0.842 5.312 4.470 0.000 0.000 0.274 9 S C -1.192 173.456 174.600 0.080 0.000 1.149 9 S CA 0.139 58.393 58.200 0.091 0.000 0.866 9 S CB 1.780 65.016 63.200 0.061 0.000 1.111 9 S HN 1.214 nan 8.310 nan 0.000 0.457 10 G N 1.534 110.371 108.800 0.061 0.000 2.428 10 G HA2 0.579 4.540 3.960 0.000 0.000 0.305 10 G HA3 0.579 4.540 3.960 0.000 0.000 0.305 10 G C -2.041 172.866 174.900 0.012 0.000 1.260 10 G CA -0.072 45.069 45.100 0.068 0.000 0.853 10 G HN 1.226 nan 8.290 nan 0.000 0.480 11 I N -0.342 120.231 120.570 0.005 0.000 2.692 11 I HA 0.758 4.928 4.170 0.000 0.000 0.293 11 I C -0.214 175.758 176.117 -0.240 0.000 1.200 11 I CA -0.313 60.882 61.300 -0.176 0.000 1.036 11 I CB 1.994 39.870 38.000 -0.207 0.000 1.258 11 I HN 1.204 nan 8.210 nan 0.000 0.421 12 G N 5.768 114.265 108.800 -0.506 0.000 2.684 12 G HA2 0.546 4.506 3.960 0.000 0.000 0.290 12 G HA3 0.546 4.506 3.960 0.000 0.000 0.290 12 G C -2.397 172.060 174.900 -0.738 0.000 1.425 12 G CA -0.515 44.336 45.100 -0.417 0.000 0.822 12 G HN 0.540 nan 8.290 nan 0.000 0.482 13 W N 0.114 121.125 121.300 -0.482 0.000 2.936 13 W HA 0.498 5.159 4.660 0.000 0.000 0.338 13 W C -0.651 175.452 176.519 -0.693 0.000 1.121 13 W CA -0.560 56.419 57.345 -0.612 0.000 1.209 13 W CB 2.581 31.525 29.460 -0.860 0.000 1.420 13 W HN 0.431 nan 8.180 nan 0.000 0.516 14 T N 1.407 115.814 114.554 -0.244 0.000 2.799 14 T HA 0.218 4.568 4.350 0.000 0.000 0.286 14 T C 1.303 175.770 174.700 -0.388 0.000 0.973 14 T CA 0.049 61.995 62.100 -0.257 0.000 1.035 14 T CB 1.708 70.508 68.868 -0.112 0.000 0.932 14 T HN 0.619 nan 8.240 nan 0.000 0.469 15 G N 2.455 110.816 108.800 -0.732 0.000 2.574 15 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 15 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 15 G C 1.927 176.615 174.900 -0.353 0.000 1.173 15 G CA 1.522 45.927 45.100 -1.159 0.000 0.772 15 G HN 0.772 nan 8.290 nan 0.000 0.585 16 S N -0.217 115.378 115.700 -0.176 0.000 2.383 16 S HA 0.374 4.844 4.470 0.000 0.000 0.227 16 S C 1.056 175.661 174.600 0.008 0.000 1.026 16 S CA 1.309 59.507 58.200 -0.003 0.000 0.981 16 S CB -0.191 63.032 63.200 0.040 0.000 0.818 16 S HN 1.640 nan 8.310 nan 0.000 0.472 17 G N -1.638 107.150 108.800 -0.020 0.000 2.386 17 G HA2 0.548 4.509 3.960 0.000 0.000 0.302 17 G HA3 0.548 4.509 3.960 0.000 0.000 0.302 17 G C 0.033 174.933 174.900 0.001 0.000 1.629 17 G CA -0.205 44.901 45.100 0.010 0.000 0.917 17 G HN 1.475 nan 8.290 nan 0.000 0.676 18 G N 0.312 109.127 108.800 0.025 0.000 2.752 18 G HA2 0.241 4.202 3.960 0.000 0.000 0.234 18 G HA3 0.241 4.202 3.960 0.000 0.000 0.234 18 G C 0.420 175.288 174.900 -0.053 0.000 1.367 18 G CA 0.811 45.913 45.100 0.002 0.000 0.879 18 G HN 2.116 nan 8.290 nan 0.000 0.563 19 E N 0.057 120.193 120.200 -0.106 0.000 2.461 19 E HA 0.286 4.636 4.350 0.000 0.000 0.263 19 E C 0.921 177.413 176.600 -0.181 0.000 1.143 19 E CA 0.563 56.845 56.400 -0.196 0.000 0.994 19 E CB 0.202 29.802 29.700 -0.166 0.000 0.973 19 E HN 0.949 nan 8.360 nan 0.000 0.457 20 Q N 0.945 120.612 119.800 -0.221 0.000 2.354 20 Q HA 0.131 4.471 4.340 0.000 0.000 0.244 20 Q C -0.619 175.282 176.000 -0.164 0.000 0.969 20 Q CA -0.274 55.428 55.803 -0.169 0.000 0.885 20 Q CB 0.971 29.629 28.738 -0.132 0.000 1.241 20 Q HN 0.533 nan 8.270 nan 0.000 0.461 21 Q N 0.832 120.516 119.800 -0.195 0.000 2.351 21 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 21 Q C -1.263 174.323 176.000 -0.691 0.000 1.077 21 Q CA -0.997 54.603 55.803 -0.339 0.000 0.843 21 Q CB 2.394 30.981 28.738 -0.252 0.000 1.367 21 Q HN 0.730 nan 8.270 nan 0.000 0.449 22 c N 1.099 119.267 118.600 -0.721 0.000 2.454 22 c HA 0.664 5.235 4.570 0.000 0.000 0.336 22 c C -1.098 172.407 174.090 -0.975 0.000 1.189 22 c CA -0.622 55.222 56.329 -0.807 0.000 1.877 22 c CB 0.201 42.487 42.510 -0.373 0.000 2.348 22 c HN 0.629 nan 8.230 nan 0.000 0.508 23 F N 1.991 121.889 119.950 -0.086 0.000 2.460 23 F HA 0.585 5.112 4.527 0.000 0.000 0.341 23 F C 0.104 175.821 175.800 -0.139 0.000 1.130 23 F CA -0.461 57.442 58.000 -0.162 0.000 0.962 23 F CB 0.868 39.799 39.000 -0.114 0.000 1.171 23 F HN 0.499 nan 8.300 nan 0.000 0.436 24 Q N 1.704 121.466 119.800 -0.062 0.000 2.323 24 Q HA 0.409 4.749 4.340 0.000 0.000 0.271 24 Q C -0.956 174.953 176.000 -0.152 0.000 1.048 24 Q CA -0.594 55.156 55.803 -0.087 0.000 0.792 24 Q CB 2.035 30.700 28.738 -0.121 0.000 1.280 24 Q HN 0.656 nan 8.270 nan 0.000 0.441 25 T N 3.020 117.502 114.554 -0.120 0.000 2.853 25 T HA 0.065 4.415 4.350 0.000 0.000 0.298 25 T C -0.254 174.298 174.700 -0.247 0.000 0.978 25 T CA 0.319 62.319 62.100 -0.167 0.000 1.152 25 T CB 0.371 69.179 68.868 -0.100 0.000 0.914 25 T HN 0.545 nan 8.240 nan 0.000 0.539 26 T N 4.105 118.482 114.554 -0.295 0.000 2.758 26 T HA 0.374 4.724 4.350 0.000 0.000 0.281 26 T C 1.481 175.936 174.700 -0.408 0.000 0.963 26 T CA 0.837 62.736 62.100 -0.334 0.000 1.201 26 T CB -0.025 68.605 68.868 -0.398 0.000 0.906 26 T HN 0.949 nan 8.240 nan 0.000 0.528 27 G N 2.454 111.111 108.800 -0.238 0.000 2.352 27 G HA2 -0.022 3.938 3.960 0.000 0.000 0.204 27 G HA3 -0.022 3.938 3.960 0.000 0.000 0.204 27 G C 0.302 174.947 174.900 -0.425 0.000 1.004 27 G CA -0.212 44.813 45.100 -0.125 0.000 0.648 27 G HN 1.069 nan 8.290 nan 0.000 0.491 28 A N 0.395 122.830 122.820 -0.641 0.000 2.322 28 A HA 0.668 4.988 4.320 0.000 0.000 0.269 28 A C 0.877 177.871 177.584 -0.983 0.000 1.094 28 A CA 0.554 51.811 52.037 -1.299 0.000 0.807 28 A CB 0.304 18.838 19.000 -0.776 0.000 1.047 28 A HN 0.457 nan 8.150 nan 0.000 0.487 29 Q N 0.593 119.586 119.800 -1.346 0.000 2.211 29 Q HA 0.249 4.589 4.340 0.000 0.000 0.231 29 Q C -0.258 175.661 176.000 -0.134 0.000 0.865 29 Q CA 0.324 55.832 55.803 -0.491 0.000 0.997 29 Q CB -0.116 28.496 28.738 -0.210 0.000 1.101 29 Q HN 0.796 nan 8.270 nan 0.000 0.468 30 S N 0.014 115.638 115.700 -0.128 0.000 2.615 30 S HA 0.586 5.056 4.470 0.000 0.000 0.268 30 S C -1.455 173.115 174.600 -0.049 0.000 1.146 30 S CA -1.161 57.038 58.200 -0.001 0.000 0.818 30 S CB 1.588 64.826 63.200 0.064 0.000 1.111 30 S HN 0.264 nan 8.310 nan 0.000 0.465 31 K N -0.245 120.104 120.400 -0.084 0.000 2.443 31 K HA 0.617 4.937 4.320 0.000 0.000 0.251 31 K C -1.904 174.618 176.600 -0.130 0.000 0.972 31 K CA -1.021 55.228 56.287 -0.063 0.000 0.833 31 K CB 0.934 33.424 32.500 -0.016 0.000 1.317 31 K HN 0.534 nan 8.250 nan 0.000 0.441 32 Y N 2.037 122.395 120.300 0.098 0.000 2.613 32 Y HA 0.151 4.701 4.550 0.000 0.000 0.354 32 Y C 1.755 177.701 175.900 0.076 0.000 1.063 32 Y CA -0.203 57.957 58.100 0.100 0.000 1.384 32 Y CB 0.742 39.282 38.460 0.134 0.000 1.199 32 Y HN 0.735 nan 8.280 nan 0.000 0.517 33 R N 2.067 122.639 120.500 0.120 0.000 2.224 33 R HA -0.247 4.094 4.340 0.000 0.000 0.251 33 R C 0.396 176.732 176.300 0.060 0.000 1.123 33 R CA 1.411 57.549 56.100 0.064 0.000 0.944 33 R CB -0.358 29.956 30.300 0.023 0.000 0.910 33 R HN 0.592 nan 8.270 nan 0.000 0.440 34 L N 1.281 122.563 121.223 0.100 0.000 2.584 34 L HA -0.050 4.291 4.340 0.000 0.000 0.272 34 L C 0.684 177.507 176.870 -0.078 0.000 1.195 34 L CA 0.995 55.855 54.840 0.033 0.000 0.920 34 L CB 0.336 42.453 42.059 0.096 0.000 1.173 34 L HN 0.822 nan 8.230 nan 0.000 0.489 35 G N 3.610 112.189 108.800 -0.367 0.000 2.356 35 G HA2 -0.343 3.617 3.960 0.000 0.000 0.296 35 G HA3 -0.343 3.617 3.960 0.000 0.000 0.296 35 G C 0.343 175.073 174.900 -0.283 0.000 1.022 35 G CA 0.823 45.390 45.100 -0.888 0.000 0.961 35 G HN 0.822 nan 8.290 nan 0.000 0.510 36 N N -0.391 118.216 118.700 -0.155 0.000 2.453 36 N HA 0.171 4.912 4.740 0.000 0.000 0.267 36 N C -0.498 174.959 175.510 -0.088 0.000 1.482 36 N CA -0.113 52.901 53.050 -0.060 0.000 0.841 36 N CB 0.647 39.167 38.487 0.056 0.000 1.408 36 N HN 0.574 nan 8.380 nan 0.000 0.490 37 E N -0.330 119.813 120.200 -0.095 0.000 2.210 37 E HA 0.402 4.752 4.350 0.000 0.000 0.266 37 E C -0.581 175.987 176.600 -0.054 0.000 0.883 37 E CA -0.627 55.738 56.400 -0.059 0.000 0.761 37 E CB 1.605 31.300 29.700 -0.009 0.000 1.156 37 E HN 0.169 nan 8.360 nan 0.000 0.412 38 c N 3.216 121.778 118.600 -0.063 0.000 2.557 38 c HA 0.282 4.852 4.570 0.000 0.000 0.281 38 c C -0.324 173.748 174.090 -0.029 0.000 1.490 38 c CA -0.452 55.840 56.329 -0.062 0.000 1.771 38 c CB -1.448 40.996 42.510 -0.111 0.000 2.887 38 c HN 0.677 nan 8.230 nan 0.000 0.527 39 E N -1.001 119.207 120.200 0.014 0.000 2.446 39 E HA 0.482 4.832 4.350 0.000 0.000 0.276 39 E C -0.789 175.874 176.600 0.105 0.000 0.969 39 E CA -0.495 55.936 56.400 0.051 0.000 0.800 39 E CB 0.436 30.176 29.700 0.067 0.000 1.341 39 E HN -0.132 nan 8.360 nan 0.000 0.460 40 T N 1.263 115.892 114.554 0.124 0.000 2.788 40 T HA 0.376 4.727 4.350 0.000 0.000 0.296 40 T C -1.657 173.184 174.700 0.234 0.000 1.009 40 T CA -0.391 61.798 62.100 0.150 0.000 0.949 40 T CB -0.175 68.746 68.868 0.088 0.000 0.946 40 T HN 0.359 nan 8.240 nan 0.000 0.453 41 Y N 2.722 123.119 120.300 0.162 0.000 2.468 41 Y HA 0.723 5.273 4.550 0.000 0.000 0.342 41 Y C -0.799 175.270 175.900 0.281 0.000 1.021 41 Y CA -1.254 56.958 58.100 0.186 0.000 1.079 41 Y CB 1.394 39.943 38.460 0.148 0.000 1.226 41 Y HN 0.690 nan 8.280 nan 0.000 0.460 42 A N 4.835 127.327 122.820 -0.546 0.000 2.532 42 A HA 0.531 4.851 4.320 0.000 0.000 0.296 42 A C -1.765 175.690 177.584 -0.214 0.000 1.058 42 A CA -0.869 51.062 52.037 -0.178 0.000 0.729 42 A CB 1.076 20.101 19.000 0.041 0.000 1.285 42 A HN 0.746 nan 8.150 nan 0.000 0.396 43 E N 2.199 122.367 120.200 -0.053 0.000 2.145 43 E HA 0.525 4.876 4.350 0.000 0.000 0.270 43 E C -1.181 175.449 176.600 0.050 0.000 0.906 43 E CA -0.534 55.857 56.400 -0.016 0.000 0.761 43 E CB 1.976 31.661 29.700 -0.024 0.000 1.116 43 E HN 0.556 nan 8.360 nan 0.000 0.408 44 L N 3.717 125.020 121.223 0.134 0.000 2.295 44 L HA 0.417 4.758 4.340 0.000 0.000 0.281 44 L C -0.129 176.817 176.870 0.126 0.000 1.018 44 L CA -0.645 54.327 54.840 0.219 0.000 0.841 44 L CB 0.717 42.992 42.059 0.360 0.000 1.218 44 L HN 0.305 nan 8.230 nan 0.000 0.424 45 K N 4.497 124.909 120.400 0.021 0.000 2.130 45 K HA 0.691 5.011 4.320 0.000 0.000 0.268 45 K C -0.805 175.881 176.600 0.144 0.000 0.983 45 K CA -0.537 55.741 56.287 -0.014 0.000 0.893 45 K CB 2.113 34.540 32.500 -0.122 0.000 1.066 45 K HN 0.464 nan 8.250 nan 0.000 0.450 46 L N 2.484 123.743 121.223 0.060 0.000 2.529 46 L HA 0.366 4.707 4.340 0.000 0.000 0.260 46 L C -0.149 176.686 176.870 -0.059 0.000 0.997 46 L CA -0.608 54.284 54.840 0.086 0.000 0.885 46 L CB 1.697 43.809 42.059 0.088 0.000 1.185 46 L HN 0.844 nan 8.230 nan 0.000 0.442 47 G N 1.796 110.586 108.800 -0.018 0.000 2.932 47 G HA2 0.738 4.698 3.960 0.000 0.000 0.283 47 G HA3 0.738 4.698 3.960 0.000 0.000 0.283 47 G C -1.449 173.419 174.900 -0.054 0.000 1.336 47 G CA -0.298 44.706 45.100 -0.159 0.000 1.056 47 G HN 0.441 nan 8.290 nan 0.000 0.522 48 Q N -1.066 118.555 119.800 -0.299 0.000 2.616 48 Q HA 0.175 4.516 4.340 0.000 0.000 0.254 48 Q C -1.702 174.289 176.000 -0.015 0.000 0.975 48 Q CA -0.558 55.255 55.803 0.015 0.000 0.976 48 Q CB 1.607 30.408 28.738 0.105 0.000 1.594 48 Q HN 0.610 nan 8.270 nan 0.000 0.425 49 E N 2.860 123.288 120.200 0.381 0.000 2.070 49 E HA 0.205 4.555 4.350 0.000 0.000 0.282 49 E C 0.652 177.428 176.600 0.293 0.000 1.104 49 E CA 0.020 56.703 56.400 0.471 0.000 0.876 49 E CB 0.794 30.741 29.700 0.412 0.000 1.055 49 E HN 0.527 nan 8.360 nan 0.000 0.401 50 V N 2.580 122.657 119.914 0.272 0.000 3.406 50 V HA 0.229 4.349 4.120 0.000 0.000 0.263 50 V C 0.191 176.493 176.094 0.347 0.000 1.172 50 V CA 0.007 62.440 62.300 0.220 0.000 1.140 50 V CB -0.904 30.973 31.823 0.090 0.000 0.784 50 V HN 0.674 nan 8.190 nan 0.000 0.467 51 W N 0.095 121.503 121.300 0.180 0.000 3.800 51 W HA 0.598 5.259 4.660 0.001 0.000 0.299 51 W C -1.290 175.344 176.519 0.192 0.000 1.231 51 W CA -0.676 56.778 57.345 0.181 0.000 1.232 51 W CB 1.127 30.716 29.460 0.215 0.000 1.291 51 W HN -0.159 nan 8.180 nan 0.000 0.514 52 K N 4.186 124.539 120.400 -0.078 0.000 2.468 52 K HA 0.360 4.680 4.320 0.000 0.000 0.252 52 K C -1.308 174.846 176.600 -0.744 0.000 0.932 52 K CA -0.520 55.616 56.287 -0.252 0.000 0.794 52 K CB 2.161 34.620 32.500 -0.070 0.000 1.241 52 K HN 0.612 nan 8.250 nan 0.000 0.428 53 E N 2.559 122.334 120.200 -0.709 0.000 2.768 53 E HA 0.227 4.577 4.350 0.000 0.000 0.290 53 E C -0.129 176.320 176.600 -0.251 0.000 1.100 53 E CA -0.049 56.007 56.400 -0.574 0.000 0.768 53 E CB 1.324 30.555 29.700 -0.781 0.000 1.501 53 E HN 1.007 nan 8.360 nan 0.000 0.384 54 G N 3.403 112.101 108.800 -0.170 0.000 2.588 54 G HA2 -0.370 3.590 3.960 0.000 0.000 0.273 54 G HA3 -0.370 3.590 3.960 0.000 0.000 0.273 54 G C 0.565 175.429 174.900 -0.061 0.000 1.211 54 G CA 0.503 45.550 45.100 -0.090 0.000 0.958 54 G HN 0.500 nan 8.290 nan 0.000 0.543 55 D N 1.627 122.006 120.400 -0.034 0.000 2.249 55 D HA 0.173 4.813 4.640 0.000 0.000 0.205 55 D C 1.194 177.495 176.300 0.002 0.000 0.962 55 D CA 0.871 54.861 54.000 -0.016 0.000 0.860 55 D CB 0.049 40.843 40.800 -0.011 0.000 0.955 55 D HN 0.516 nan 8.370 nan 0.000 0.505 56 K N 0.682 121.099 120.400 0.029 0.000 2.322 56 K HA 0.383 4.703 4.320 0.000 0.000 0.283 56 K C -0.182 176.549 176.600 0.218 0.000 1.042 56 K CA -0.082 56.280 56.287 0.125 0.000 0.958 56 K CB 1.085 33.748 32.500 0.273 0.000 0.984 56 K HN -0.017 nan 8.250 nan 0.000 0.473 57 S N 1.675 117.488 115.700 0.189 0.000 2.550 57 S HA 0.591 5.061 4.470 0.000 0.000 0.270 57 S C -1.244 173.439 174.600 0.138 0.000 1.145 57 S CA -1.066 57.315 58.200 0.302 0.000 0.852 57 S CB 0.698 64.009 63.200 0.186 0.000 1.119 57 S HN 0.337 nan 8.310 nan 0.000 0.465 58 F N 1.770 121.925 119.950 0.342 0.000 2.460 58 F HA 0.544 5.072 4.527 0.000 0.000 0.341 58 F C -0.724 175.246 175.800 0.283 0.000 1.130 58 F CA -0.611 57.515 58.000 0.210 0.000 0.962 58 F CB 1.486 40.524 39.000 0.064 0.000 1.171 58 F HN 0.753 nan 8.300 nan 0.000 0.436 59 Y N 4.444 124.933 120.300 0.315 0.000 2.360 59 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 59 Y C -1.443 174.633 175.900 0.293 0.000 1.039 59 Y CA -1.846 56.403 58.100 0.248 0.000 1.109 59 Y CB 1.206 39.756 38.460 0.150 0.000 1.201 59 Y HN 0.441 nan 8.280 nan 0.000 0.458 60 F N 5.923 125.488 119.950 -0.641 0.000 2.444 60 F HA 0.493 5.020 4.527 0.000 0.000 0.342 60 F C -1.267 174.174 175.800 -0.598 0.000 1.121 60 F CA -0.798 56.953 58.000 -0.415 0.000 0.997 60 F CB 0.893 39.745 39.000 -0.246 0.000 1.130 60 F HN 0.516 nan 8.300 nan 0.000 0.454 61 D N 2.918 122.935 120.400 -0.639 0.000 2.575 61 D HA 0.594 5.234 4.640 0.000 0.000 0.236 61 D C -1.125 174.749 176.300 -0.710 0.000 1.075 61 D CA 0.037 53.680 54.000 -0.596 0.000 0.860 61 D CB 2.303 42.980 40.800 -0.206 0.000 1.475 61 D HN 0.684 nan 8.370 nan 0.000 0.474 62 T N -0.133 114.072 114.554 -0.581 0.000 2.883 62 T HA 0.611 4.961 4.350 0.000 0.000 0.301 62 T C -1.118 173.346 174.700 -0.393 0.000 1.158 62 T CA -0.997 60.803 62.100 -0.501 0.000 1.007 62 T CB 1.313 69.931 68.868 -0.417 0.000 1.186 62 T HN 0.374 nan 8.240 nan 0.000 0.499 63 N N 0.592 119.021 118.700 -0.453 0.000 2.369 63 N HA 0.572 5.312 4.740 0.000 0.000 0.287 63 N C -2.014 173.327 175.510 -0.282 0.000 1.067 63 N CA -0.738 52.091 53.050 -0.368 0.000 0.888 63 N CB 2.161 40.310 38.487 -0.563 0.000 1.616 63 N HN 0.540 nan 8.380 nan 0.000 0.482 64 V N 2.197 122.057 119.914 -0.091 0.000 2.409 64 V HA 0.638 4.758 4.120 0.000 0.000 0.290 64 V C -0.259 175.828 176.094 -0.012 0.000 1.017 64 V CA -0.599 61.690 62.300 -0.018 0.000 0.841 64 V CB 1.021 32.917 31.823 0.122 0.000 1.003 64 V HN 0.804 nan 8.190 nan 0.000 0.426 65 A N 5.051 127.803 122.820 -0.113 0.000 2.310 65 A HA 0.873 5.194 4.320 0.000 0.000 0.299 65 A C -1.332 176.098 177.584 -0.257 0.000 1.147 65 A CA -0.231 51.745 52.037 -0.102 0.000 0.818 65 A CB 0.567 19.568 19.000 0.002 0.000 1.096 65 A HN 0.717 nan 8.150 nan 0.000 0.495 66 Y N 0.296 120.526 120.300 -0.116 0.000 2.425 66 Y HA 0.616 5.166 4.550 0.001 0.000 0.344 66 Y C 0.379 176.267 175.900 -0.020 0.000 0.969 66 Y CA -0.441 57.631 58.100 -0.047 0.000 1.052 66 Y CB 2.600 41.032 38.460 -0.047 0.000 1.215 66 Y HN 0.600 nan 8.280 nan 0.000 0.451 67 S N 3.155 118.982 115.700 0.213 0.000 2.776 67 S HA 0.768 5.238 4.470 0.000 0.000 0.284 67 S C -1.387 173.303 174.600 0.151 0.000 1.160 67 S CA -0.525 57.824 58.200 0.248 0.000 1.051 67 S CB 0.025 63.397 63.200 0.287 0.000 1.037 67 S HN 0.663 nan 8.310 nan 0.000 0.485 68 V N 2.228 122.217 119.914 0.124 0.000 3.126 68 V HA 0.964 5.085 4.120 0.000 0.000 0.314 68 V C 0.840 176.967 176.094 0.054 0.000 1.138 68 V CA -0.408 61.936 62.300 0.073 0.000 1.034 68 V CB 1.230 33.084 31.823 0.051 0.000 1.075 68 V HN 0.886 nan 8.190 nan 0.000 0.442 69 A N 0.485 123.323 122.820 0.030 0.000 2.251 69 A HA 0.189 4.509 4.320 0.000 0.000 0.209 69 A C 1.103 178.684 177.584 -0.004 0.000 1.187 69 A CA 0.639 52.682 52.037 0.010 0.000 0.823 69 A CB -0.901 18.098 19.000 -0.001 0.000 0.846 69 A HN 1.710 nan 8.150 nan 0.000 0.486 70 Q N -1.217 118.585 119.800 0.003 0.000 2.435 70 Q HA -0.272 4.068 4.340 0.000 0.000 0.312 70 Q C -0.343 175.637 176.000 -0.033 0.000 1.333 70 Q CA 1.185 56.981 55.803 -0.011 0.000 0.883 70 Q CB -1.818 26.915 28.738 -0.009 0.000 1.170 70 Q HN 0.513 nan 8.270 nan 0.000 0.443 71 Q N -0.143 119.643 119.800 -0.022 0.000 2.189 71 Q HA 0.369 4.709 4.340 0.000 0.000 0.223 71 Q C -0.191 175.803 176.000 -0.010 0.000 0.828 71 Q CA 0.279 56.062 55.803 -0.033 0.000 0.967 71 Q CB 0.892 29.612 28.738 -0.031 0.000 1.139 71 Q HN 0.545 nan 8.270 nan 0.000 0.497 72 N N -0.527 118.179 118.700 0.010 0.000 3.020 72 N HA 0.019 4.759 4.740 0.000 0.000 0.248 72 N C -0.118 175.420 175.510 0.046 0.000 1.480 72 N CA -0.262 52.810 53.050 0.036 0.000 0.874 72 N CB 1.743 40.267 38.487 0.062 0.000 1.433 72 N HN -0.154 nan 8.380 nan 0.000 0.530 73 D N -0.087 120.358 120.400 0.075 0.000 2.129 73 D HA -0.085 4.555 4.640 0.000 0.000 0.220 73 D C 0.140 176.506 176.300 0.111 0.000 0.988 73 D CA 0.819 54.868 54.000 0.082 0.000 0.904 73 D CB -0.109 40.752 40.800 0.102 0.000 1.018 73 D HN 0.411 nan 8.370 nan 0.000 0.444 74 W N 2.788 124.089 121.300 0.001 0.000 2.724 74 W HA 0.182 4.842 4.660 0.000 0.000 0.347 74 W C -0.961 175.564 176.519 0.010 0.000 1.338 74 W CA 0.171 57.519 57.345 0.005 0.000 1.450 74 W CB -0.534 28.928 29.460 0.004 0.000 1.534 74 W HN 0.168 nan 8.180 nan 0.000 0.508 75 E N 4.847 124.973 120.200 -0.123 0.000 2.207 75 E HA 0.419 4.770 4.350 0.000 0.000 0.250 75 E C -0.060 176.468 176.600 -0.121 0.000 0.890 75 E CA -0.511 55.878 56.400 -0.018 0.000 0.749 75 E CB 1.122 30.820 29.700 -0.002 0.000 1.193 75 E HN 0.395 nan 8.360 nan 0.000 0.423 76 A N 2.789 125.604 122.820 -0.008 0.000 2.386 76 A HA 0.516 4.836 4.320 0.000 0.000 0.248 76 A C 0.315 177.919 177.584 0.033 0.000 1.082 76 A CA 0.146 52.187 52.037 0.007 0.000 0.789 76 A CB 1.080 20.184 19.000 0.173 0.000 1.025 76 A HN 0.487 nan 8.150 nan 0.000 0.490 77 T N -0.064 114.511 114.554 0.035 0.000 2.786 77 T HA 0.444 4.794 4.350 0.000 0.000 0.316 77 T C -2.093 172.621 174.700 0.022 0.000 1.503 77 T CA -0.727 61.398 62.100 0.041 0.000 1.019 77 T CB 1.218 70.124 68.868 0.065 0.000 1.415 77 T HN 0.504 nan 8.240 nan 0.000 0.496 78 D N 3.976 124.375 120.400 -0.001 0.000 2.373 78 D HA 0.470 5.110 4.640 0.000 0.000 0.227 78 D C -1.804 174.444 176.300 -0.085 0.000 1.091 78 D CA -0.926 53.057 54.000 -0.029 0.000 0.840 78 D CB 1.464 42.254 40.800 -0.018 0.000 1.060 78 D HN 0.412 nan 8.370 nan 0.000 0.502 79 P HA 0.360 nan 4.420 nan 0.000 0.277 79 P C -1.141 176.048 177.300 -0.184 0.000 1.240 79 P CA -0.674 62.214 63.100 -0.354 0.000 0.798 79 P CB 1.211 32.527 31.700 -0.639 0.000 0.979 80 A N 2.449 125.175 122.820 -0.156 0.000 2.276 80 A HA 0.385 4.705 4.320 0.000 0.000 0.316 80 A C -0.744 176.852 177.584 0.020 0.000 1.229 80 A CA -0.562 51.455 52.037 -0.033 0.000 0.851 80 A CB -0.172 18.822 19.000 -0.010 0.000 1.165 80 A HN 0.507 nan 8.150 nan 0.000 0.513 81 F N 3.730 123.631 119.950 -0.082 0.000 2.451 81 F HA 0.302 4.830 4.527 0.000 0.000 0.356 81 F C 1.229 177.001 175.800 -0.047 0.000 1.178 81 F CA -0.691 57.267 58.000 -0.071 0.000 1.210 81 F CB 0.338 39.305 39.000 -0.054 0.000 1.504 81 F HN 0.742 nan 8.300 nan 0.000 0.598 82 R N 2.446 122.777 120.500 -0.281 0.000 2.153 82 R HA 0.037 4.378 4.340 0.000 0.000 0.218 82 R C -0.244 175.850 176.300 -0.342 0.000 1.072 82 R CA 0.825 56.801 56.100 -0.207 0.000 0.990 82 R CB -0.032 30.270 30.300 0.004 0.000 0.889 82 R HN 0.608 nan 8.270 nan 0.000 0.452 83 E N -0.280 119.540 120.200 -0.634 0.000 2.335 83 E HA 0.609 4.959 4.350 0.000 0.000 0.280 83 E C -1.726 174.518 176.600 -0.592 0.000 0.918 83 E CA -1.076 55.006 56.400 -0.531 0.000 0.765 83 E CB 2.184 31.573 29.700 -0.518 0.000 1.218 83 E HN 0.009 nan 8.360 nan 0.000 0.425 84 A N 3.041 125.668 122.820 -0.323 0.000 2.686 84 A HA 0.471 4.792 4.320 0.000 0.000 0.299 84 A C -1.378 176.229 177.584 0.039 0.000 1.151 84 A CA -0.625 51.328 52.037 -0.141 0.000 0.851 84 A CB -0.021 19.021 19.000 0.070 0.000 1.448 84 A HN 0.791 nan 8.150 nan 0.000 0.404 85 N N -0.484 118.240 118.700 0.040 0.000 2.571 85 N HA 0.755 5.495 4.740 0.000 0.000 0.273 85 N C -1.576 174.079 175.510 0.242 0.000 1.340 85 N CA -0.836 52.314 53.050 0.166 0.000 0.789 85 N CB 2.120 40.708 38.487 0.169 0.000 1.514 85 N HN 0.198 nan 8.380 nan 0.000 0.499 86 V N 0.473 120.551 119.914 0.274 0.000 2.531 86 V HA 0.413 4.533 4.120 0.000 0.000 0.301 86 V C -1.157 175.134 176.094 0.329 0.000 1.034 86 V CA -0.527 61.946 62.300 0.289 0.000 0.865 86 V CB 1.386 33.339 31.823 0.217 0.000 0.995 86 V HN 0.745 nan 8.190 nan 0.000 0.424 87 Q N 3.310 123.314 119.800 0.339 0.000 2.340 87 Q HA 0.724 5.064 4.340 0.000 0.000 0.268 87 Q C -0.067 176.087 176.000 0.258 0.000 1.031 87 Q CA -0.714 55.277 55.803 0.314 0.000 0.804 87 Q CB 2.616 31.500 28.738 0.242 0.000 1.286 87 Q HN 0.820 nan 8.270 nan 0.000 0.448 88 G N 2.849 111.732 108.800 0.139 0.000 2.502 88 G HA2 0.392 4.352 3.960 0.000 0.000 0.311 88 G HA3 0.392 4.352 3.960 0.000 0.000 0.311 88 G C -0.550 174.270 174.900 -0.132 0.000 1.270 88 G CA -0.665 44.342 45.100 -0.154 0.000 0.948 88 G HN 0.388 nan 8.290 nan 0.000 0.487 89 K N 2.232 122.562 120.400 -0.116 0.000 2.118 89 K HA 0.318 4.638 4.320 0.000 0.000 0.267 89 K C 0.090 176.636 176.600 -0.089 0.000 0.991 89 K CA -0.967 55.279 56.287 -0.068 0.000 0.916 89 K CB 1.271 33.752 32.500 -0.031 0.000 1.041 89 K HN 0.411 nan 8.250 nan 0.000 0.455 90 N N 0.600 119.260 118.700 -0.066 0.000 2.713 90 N HA -0.187 4.554 4.740 0.000 0.000 0.251 90 N C 0.569 176.028 175.510 -0.085 0.000 1.117 90 N CA 0.579 53.594 53.050 -0.060 0.000 0.770 90 N CB -1.085 37.382 38.487 -0.033 0.000 1.137 90 N HN 0.597 nan 8.380 nan 0.000 0.566 91 L N -0.065 121.077 121.223 -0.136 0.000 2.376 91 L HA 0.097 4.438 4.340 0.000 0.000 0.219 91 L C 0.882 177.655 176.870 -0.162 0.000 1.133 91 L CA 0.832 55.577 54.840 -0.159 0.000 0.816 91 L CB 0.014 41.925 42.059 -0.248 0.000 0.933 91 L HN 0.142 nan 8.230 nan 0.000 0.449 92 I N -0.244 120.211 120.570 -0.192 0.000 2.371 92 I HA 0.071 4.242 4.170 0.000 0.000 0.282 92 I C 0.930 176.902 176.117 -0.243 0.000 1.031 92 I CA -0.287 60.823 61.300 -0.318 0.000 1.180 92 I CB 1.300 39.018 38.000 -0.471 0.000 1.336 92 I HN 0.098 nan 8.210 nan 0.000 0.467 93 E N 4.569 124.671 120.200 -0.164 0.000 2.055 93 E HA -0.299 4.051 4.350 0.000 0.000 0.209 93 E C 1.658 178.296 176.600 0.063 0.000 1.036 93 E CA 2.561 58.945 56.400 -0.027 0.000 0.849 93 E CB -0.242 29.473 29.700 0.025 0.000 0.767 93 E HN 0.872 nan 8.360 nan 0.000 0.461 94 W N 1.943 123.250 121.300 0.011 0.000 2.304 94 W HA -0.156 4.504 4.660 0.000 0.000 0.315 94 W C 0.584 177.109 176.519 0.010 0.000 1.233 94 W CA 0.863 58.214 57.345 0.010 0.000 1.261 94 W CB -0.794 28.673 29.460 0.011 0.000 1.150 94 W HN -0.117 nan 8.180 nan 0.000 0.494 95 L N 3.779 125.142 121.223 0.233 0.000 2.321 95 L HA 0.384 4.724 4.340 0.000 0.000 0.272 95 L C -1.879 175.022 176.870 0.051 0.000 1.050 95 L CA -2.047 52.901 54.840 0.181 0.000 0.893 95 L CB 0.279 42.441 42.059 0.172 0.000 1.272 95 L HN -0.273 nan 8.230 nan 0.000 0.435 96 P HA 0.172 nan 4.420 nan 0.000 0.277 96 P C 0.779 178.085 177.300 0.010 0.000 1.240 96 P CA 0.253 63.365 63.100 0.020 0.000 0.798 96 P CB 1.765 33.483 31.700 0.030 0.000 0.979 97 G N 1.185 109.982 108.800 -0.005 0.000 2.184 97 G HA2 -0.234 3.727 3.960 0.000 0.000 0.264 97 G HA3 -0.234 3.727 3.960 0.000 0.000 0.264 97 G C 0.275 175.168 174.900 -0.011 0.000 0.975 97 G CA 0.478 45.571 45.100 -0.012 0.000 0.642 97 G HN 0.927 nan 8.290 nan 0.000 0.536 98 S N -0.425 115.273 115.700 -0.004 0.000 2.617 98 S HA 0.803 5.273 4.470 0.000 0.000 0.283 98 S C -0.072 174.533 174.600 0.009 0.000 1.189 98 S CA 0.369 58.576 58.200 0.011 0.000 1.036 98 S CB 2.350 65.565 63.200 0.025 0.000 1.014 98 S HN 0.570 nan 8.310 nan 0.000 0.522 99 T N 2.213 116.798 114.554 0.051 0.000 2.888 99 T HA 0.640 4.991 4.350 0.000 0.000 0.284 99 T C -0.079 174.719 174.700 0.164 0.000 1.017 99 T CA -0.708 61.444 62.100 0.087 0.000 1.022 99 T CB 0.815 69.753 68.868 0.116 0.000 1.013 99 T HN 0.809 nan 8.240 nan 0.000 0.465 100 I N -0.069 120.588 120.570 0.146 0.000 2.509 100 I HA 0.862 5.032 4.170 0.000 0.000 0.293 100 I C -1.117 175.144 176.117 0.240 0.000 1.020 100 I CA -0.982 60.397 61.300 0.132 0.000 1.088 100 I CB 1.830 39.834 38.000 0.006 0.000 1.267 100 I HN 0.742 nan 8.210 nan 0.000 0.430 101 W N 4.299 125.625 121.300 0.042 0.000 3.062 101 W HA 0.916 5.576 4.660 0.000 0.000 0.336 101 W C -1.756 174.785 176.519 0.037 0.000 1.224 101 W CA -1.594 55.786 57.345 0.059 0.000 1.159 101 W CB 1.240 30.747 29.460 0.077 0.000 1.454 101 W HN 0.864 nan 8.180 nan 0.000 0.569 102 A N 1.321 124.230 122.820 0.147 0.000 2.566 102 A HA 0.876 5.196 4.320 0.000 0.000 0.297 102 A C -0.245 177.441 177.584 0.170 0.000 1.059 102 A CA 0.021 52.035 52.037 -0.039 0.000 0.691 102 A CB 1.046 19.996 19.000 -0.083 0.000 1.282 102 A HN 2.313 nan 8.150 nan 0.000 0.401 103 G N 0.648 109.532 108.800 0.141 0.000 2.354 103 G HA2 0.219 4.179 3.960 0.000 0.000 0.582 103 G HA3 0.219 4.179 3.960 0.000 0.000 0.582 103 G C -1.125 173.891 174.900 0.194 0.000 1.316 103 G CA -0.863 44.333 45.100 0.160 0.000 0.995 103 G HN 0.824 nan 8.290 nan 0.000 0.573 104 K N 0.404 120.871 120.400 0.111 0.000 2.349 104 K HA 0.480 4.800 4.320 0.000 0.000 0.288 104 K C 0.491 177.117 176.600 0.044 0.000 1.058 104 K CA -0.025 56.305 56.287 0.071 0.000 0.953 104 K CB 1.107 33.602 32.500 -0.008 0.000 0.997 104 K HN 0.749 nan 8.250 nan 0.000 0.477 105 R N 2.747 123.303 120.500 0.094 0.000 2.566 105 R HA 0.228 4.568 4.340 0.000 0.000 0.271 105 R C -1.372 174.991 176.300 0.104 0.000 1.071 105 R CA -0.714 55.388 56.100 0.004 0.000 0.915 105 R CB 0.707 30.963 30.300 -0.074 0.000 1.228 105 R HN 0.194 nan 8.270 nan 0.000 0.449 106 F N 3.629 123.493 119.950 -0.143 0.000 2.541 106 F HA 0.156 4.684 4.527 0.000 0.000 0.378 106 F C -0.180 175.534 175.800 -0.144 0.000 1.068 106 F CA -0.126 57.791 58.000 -0.139 0.000 1.199 106 F CB 0.253 39.154 39.000 -0.164 0.000 1.091 106 F HN 0.432 nan 8.300 nan 0.000 0.555 107 Y N 4.068 124.299 120.300 -0.115 0.000 2.464 107 Y HA 0.282 4.833 4.550 0.000 0.000 0.326 107 Y C 0.122 175.875 175.900 -0.246 0.000 0.969 107 Y CA -0.850 57.100 58.100 -0.251 0.000 1.270 107 Y CB 0.306 38.612 38.460 -0.255 0.000 1.103 107 Y HN 0.716 nan 8.280 nan 0.000 0.491 108 Q N 4.664 124.134 119.800 -0.550 0.000 2.453 108 Q HA -0.249 4.091 4.340 0.000 0.000 0.330 108 Q C -0.560 175.247 176.000 -0.322 0.000 1.417 108 Q CA 0.634 56.108 55.803 -0.549 0.000 0.902 108 Q CB -0.831 27.411 28.738 -0.827 0.000 1.154 108 Q HN 0.742 nan 8.270 nan 0.000 0.395 109 R N 0.959 121.334 120.500 -0.208 0.000 2.539 109 R HA 0.364 4.704 4.340 0.000 0.000 0.275 109 R C -0.227 176.000 176.300 -0.122 0.000 1.077 109 R CA -0.116 55.924 56.100 -0.101 0.000 1.097 109 R CB 0.706 31.027 30.300 0.035 0.000 1.018 109 R HN 0.285 nan 8.270 nan 0.000 0.483 110 H N 1.512 120.322 119.070 -0.434 0.000 2.589 110 H HA 0.202 4.758 4.556 0.001 0.000 0.335 110 H C -0.615 174.141 175.328 -0.954 0.000 1.019 110 H CA -0.833 54.849 56.048 -0.610 0.000 1.213 110 H CB 1.786 31.159 29.762 -0.648 0.000 1.472 110 H HN 0.736 nan 8.280 nan 0.000 0.508 111 D N 1.555 121.589 120.400 -0.611 0.000 2.732 111 D HA 0.269 4.909 4.640 0.000 0.000 0.292 111 D C -0.757 175.486 176.300 -0.095 0.000 1.135 111 D CA -0.890 52.740 54.000 -0.617 0.000 1.071 111 D CB 2.015 42.017 40.800 -1.331 0.000 1.457 111 D HN 0.210 nan 8.370 nan 0.000 0.547 112 V N 1.343 121.226 119.914 -0.050 0.000 2.383 112 V HA 0.070 4.190 4.120 0.000 0.000 0.264 112 V C 1.037 177.202 176.094 0.118 0.000 1.001 112 V CA -0.505 61.801 62.300 0.009 0.000 0.828 112 V CB 0.197 31.973 31.823 -0.078 0.000 1.069 112 V HN 0.727 nan 8.190 nan 0.000 0.451 113 H N 4.514 123.670 119.070 0.144 0.000 2.278 113 H HA -0.330 4.226 4.556 0.000 0.000 0.287 113 H C 2.153 177.581 175.328 0.167 0.000 1.107 113 H CA 3.289 59.453 56.048 0.193 0.000 1.192 113 H CB 0.141 30.108 29.762 0.341 0.000 1.346 113 H HN 0.684 nan 8.280 nan 0.000 0.478 114 M N -0.141 119.565 119.600 0.177 0.000 2.446 114 M HA -0.021 4.459 4.480 0.000 0.000 0.263 114 M C 1.661 177.986 176.300 0.040 0.000 1.066 114 M CA 2.051 57.434 55.300 0.137 0.000 1.087 114 M CB -0.132 32.620 32.600 0.255 0.000 1.406 114 M HN 0.506 nan 8.290 nan 0.000 0.459 115 I N -3.352 117.199 120.570 -0.031 0.000 4.081 115 I HA 0.335 4.505 4.170 0.000 0.000 0.333 115 I C -0.273 175.837 176.117 -0.013 0.000 1.413 115 I CA -0.334 60.878 61.300 -0.146 0.000 1.110 115 I CB -0.102 37.716 38.000 -0.302 0.000 1.082 115 I HN 0.045 nan 8.210 nan 0.000 0.402 116 D N 2.432 122.827 120.400 -0.009 0.000 2.692 116 D HA -0.294 4.346 4.640 0.000 0.000 0.233 116 D C -0.767 175.643 176.300 0.182 0.000 1.172 116 D CA 0.801 54.820 54.000 0.032 0.000 0.636 116 D CB -1.097 39.695 40.800 -0.012 0.000 1.028 116 D HN 0.532 nan 8.370 nan 0.000 0.419 117 F N 1.665 121.612 119.950 -0.005 0.000 2.375 117 F HA 0.410 4.937 4.527 0.000 0.000 0.361 117 F C -0.976 174.867 175.800 0.072 0.000 1.117 117 F CA -1.076 56.964 58.000 0.067 0.000 1.037 117 F CB 0.509 39.534 39.000 0.042 0.000 1.192 117 F HN -0.124 nan 8.300 nan 0.000 0.452 118 Y N 7.040 127.064 120.300 -0.460 0.000 2.504 118 Y HA 0.109 4.659 4.550 0.000 0.000 0.351 118 Y C 0.465 175.980 175.900 -0.641 0.000 0.988 118 Y CA -0.248 57.572 58.100 -0.468 0.000 1.239 118 Y CB 0.100 38.350 38.460 -0.349 0.000 1.128 118 Y HN 0.646 nan 8.280 nan 0.000 0.525 119 Y N 0.019 120.040 120.300 -0.465 0.000 2.466 119 Y HA 0.243 4.793 4.550 0.000 0.000 0.272 119 Y C -0.345 175.540 175.900 -0.024 0.000 1.169 119 Y CA -0.881 57.011 58.100 -0.346 0.000 1.285 119 Y CB 0.285 38.615 38.460 -0.216 0.000 1.078 119 Y HN 0.456 nan 8.280 nan 0.000 0.523 120 W N 2.487 123.555 121.300 -0.386 0.000 2.783 120 W HA 0.408 5.068 4.660 0.001 0.000 0.304 120 W C -2.308 174.083 176.519 -0.215 0.000 1.056 120 W CA -1.686 55.486 57.345 -0.289 0.000 1.175 120 W CB 1.021 30.191 29.460 -0.484 0.000 1.029 120 W HN 0.101 nan 8.180 nan 0.000 0.331 121 D N 5.484 125.931 120.400 0.078 0.000 2.375 121 D HA 0.238 4.878 4.640 0.000 0.000 0.241 121 D C 0.018 176.293 176.300 -0.042 0.000 1.361 121 D CA -0.241 53.731 54.000 -0.046 0.000 0.995 121 D CB 0.552 41.315 40.800 -0.062 0.000 1.312 121 D HN 0.372 nan 8.370 nan 0.000 0.576 122 I N 0.603 121.153 120.570 -0.034 0.000 3.816 122 I HA 0.358 4.529 4.170 0.000 0.000 0.334 122 I C -0.237 175.863 176.117 -0.030 0.000 1.551 122 I CA -0.536 60.751 61.300 -0.022 0.000 1.153 122 I CB 0.186 38.192 38.000 0.009 0.000 1.197 122 I HN 0.011 nan 8.210 nan 0.000 0.439 123 S N 1.274 116.945 115.700 -0.049 0.000 2.576 123 S HA 0.747 5.217 4.470 0.000 0.000 0.272 123 S C 0.555 175.152 174.600 -0.005 0.000 1.352 123 S CA 0.159 58.357 58.200 -0.003 0.000 1.021 123 S CB 1.148 64.335 63.200 -0.022 0.000 0.887 123 S HN 0.826 nan 8.310 nan 0.000 0.542 124 G N 0.308 109.139 108.800 0.051 0.000 2.350 124 G HA2 0.339 4.299 3.960 0.000 0.000 0.276 124 G HA3 0.339 4.299 3.960 0.000 0.000 0.276 124 G C -3.640 171.297 174.900 0.060 0.000 1.313 124 G CA -1.065 44.054 45.100 0.033 0.000 0.903 124 G HN 0.544 nan 8.290 nan 0.000 0.490 125 P HA 0.538 nan 4.420 nan 0.000 0.272 125 P C 0.524 177.843 177.300 0.031 0.000 1.223 125 P CA 1.195 64.320 63.100 0.041 0.000 0.784 125 P CB 1.350 33.054 31.700 0.007 0.000 0.923 126 G N -0.403 108.413 108.800 0.026 0.000 2.323 126 G HA2 0.592 4.552 3.960 0.000 0.000 0.291 126 G HA3 0.592 4.552 3.960 0.000 0.000 0.291 126 G C -2.161 172.504 174.900 -0.393 0.000 1.278 126 G CA 0.107 45.145 45.100 -0.104 0.000 0.860 126 G HN 0.596 nan 8.290 nan 0.000 0.504 127 A N -1.867 120.471 122.820 -0.803 0.000 2.608 127 A HA 1.132 5.452 4.320 0.000 0.000 0.292 127 A C -0.168 176.605 177.584 -1.351 0.000 1.066 127 A CA 0.411 51.670 52.037 -1.297 0.000 0.676 127 A CB 1.413 20.046 19.000 -0.611 0.000 1.277 127 A HN 2.656 nan 8.150 nan 0.000 0.413 128 G N -1.067 106.819 108.800 -1.522 0.000 2.466 128 G HA2 0.614 4.575 3.960 0.000 0.000 0.291 128 G HA3 0.614 4.575 3.960 0.000 0.000 0.291 128 G C -2.322 172.447 174.900 -0.218 0.000 1.460 128 G CA -0.490 44.250 45.100 -0.601 0.000 0.791 128 G HN 1.656 nan 8.290 nan 0.000 0.505 129 L N 1.031 122.288 121.223 0.056 0.000 2.283 129 L HA 0.624 4.964 4.340 0.000 0.000 0.281 129 L C 0.154 177.158 176.870 0.222 0.000 1.033 129 L CA -0.755 54.157 54.840 0.121 0.000 0.848 129 L CB 0.797 42.898 42.059 0.070 0.000 1.226 129 L HN 0.630 nan 8.230 nan 0.000 0.429 130 E N 3.963 124.336 120.200 0.290 0.000 2.231 130 E HA 0.277 4.628 4.350 0.000 0.000 0.277 130 E C -0.235 176.436 176.600 0.117 0.000 0.999 130 E CA -0.444 56.104 56.400 0.246 0.000 0.827 130 E CB 0.633 30.495 29.700 0.270 0.000 1.101 130 E HN 0.609 nan 8.360 nan 0.000 0.393 131 N N 2.518 121.263 118.700 0.076 0.000 2.756 131 N HA -0.193 4.547 4.740 0.000 0.000 0.248 131 N C -0.887 174.637 175.510 0.023 0.000 1.062 131 N CA 0.664 53.729 53.050 0.024 0.000 0.696 131 N CB -1.164 37.318 38.487 -0.008 0.000 0.946 131 N HN 0.525 nan 8.380 nan 0.000 0.548 132 I N 0.341 120.934 120.570 0.038 0.000 2.529 132 I HA 0.013 4.184 4.170 0.000 0.000 0.284 132 I C 0.946 177.062 176.117 -0.002 0.000 1.082 132 I CA -0.107 61.215 61.300 0.036 0.000 1.406 132 I CB 0.609 38.645 38.000 0.060 0.000 1.405 132 I HN -0.006 nan 8.210 nan 0.000 0.548 133 D N 6.374 126.771 120.400 -0.005 0.000 2.365 133 D HA 0.132 4.772 4.640 0.000 0.000 0.237 133 D C 0.324 176.584 176.300 -0.067 0.000 1.190 133 D CA -0.170 53.806 54.000 -0.041 0.000 0.867 133 D CB 1.288 42.077 40.800 -0.019 0.000 1.050 133 D HN 0.192 nan 8.370 nan 0.000 0.491 134 V N 3.810 123.620 119.914 -0.173 0.000 3.415 134 V HA 0.279 4.399 4.120 0.000 0.000 0.325 134 V C 1.832 177.745 176.094 -0.302 0.000 1.313 134 V CA 0.426 62.572 62.300 -0.257 0.000 1.228 134 V CB -0.348 31.218 31.823 -0.428 0.000 1.131 134 V HN 0.863 nan 8.190 nan 0.000 0.433 135 G N 2.128 110.846 108.800 -0.137 0.000 5.155 135 G HA2 -0.433 3.527 3.960 0.000 0.000 0.239 135 G HA3 -0.433 3.527 3.960 0.000 0.000 0.239 135 G C 0.696 175.622 174.900 0.044 0.000 1.409 135 G CA 0.782 45.889 45.100 0.010 0.000 0.927 135 G HN 0.654 nan 8.290 nan 0.000 0.710 136 F N 1.792 121.763 119.950 0.035 0.000 2.661 136 F HA 0.544 5.072 4.527 0.000 0.000 0.298 136 F C 1.224 177.048 175.800 0.039 0.000 1.137 136 F CA 0.409 58.430 58.000 0.035 0.000 1.454 136 F CB -0.490 38.532 39.000 0.037 0.000 1.103 136 F HN 1.030 nan 8.300 nan 0.000 0.577 137 G N -0.164 108.400 108.800 -0.392 0.000 2.441 137 G HA2 0.435 4.395 3.960 0.000 0.000 0.294 137 G HA3 0.435 4.395 3.960 0.000 0.000 0.294 137 G C -2.006 172.730 174.900 -0.274 0.000 1.393 137 G CA -1.381 43.576 45.100 -0.238 0.000 0.796 137 G HN -0.014 nan 8.290 nan 0.000 0.494 138 K N -0.294 120.024 120.400 -0.137 0.000 2.183 138 K HA 0.664 4.984 4.320 0.000 0.000 0.274 138 K C -0.700 175.869 176.600 -0.052 0.000 1.009 138 K CA -0.424 55.808 56.287 -0.091 0.000 0.888 138 K CB 1.776 34.244 32.500 -0.053 0.000 1.078 138 K HN 0.471 nan 8.250 nan 0.000 0.459 139 L N 2.075 123.277 121.223 -0.034 0.000 2.325 139 L HA 0.518 4.859 4.340 0.000 0.000 0.281 139 L C -1.170 175.743 176.870 0.072 0.000 1.004 139 L CA 0.094 54.950 54.840 0.027 0.000 0.823 139 L CB 1.574 43.643 42.059 0.017 0.000 1.236 139 L HN 0.544 nan 8.230 nan 0.000 0.415 140 S N 5.580 121.349 115.700 0.116 0.000 2.537 140 S HA 0.774 5.245 4.470 0.000 0.000 0.301 140 S C -0.754 173.971 174.600 0.208 0.000 1.092 140 S CA -0.676 57.627 58.200 0.172 0.000 1.048 140 S CB 1.661 64.979 63.200 0.197 0.000 1.053 140 S HN 0.560 nan 8.310 nan 0.000 0.501 141 L N 1.719 123.071 121.223 0.214 0.000 2.385 141 L HA 0.894 5.234 4.340 0.000 0.000 0.273 141 L C -0.349 176.613 176.870 0.153 0.000 0.990 141 L CA -0.622 54.324 54.840 0.177 0.000 0.821 141 L CB 1.823 43.958 42.059 0.127 0.000 1.279 141 L HN 0.822 nan 8.230 nan 0.000 0.412 142 A N 2.449 125.328 122.820 0.098 0.000 2.606 142 A HA 0.952 5.272 4.320 0.000 0.000 0.293 142 A C -1.550 176.021 177.584 -0.022 0.000 1.082 142 A CA -0.435 51.580 52.037 -0.037 0.000 0.685 142 A CB 2.052 20.910 19.000 -0.237 0.000 1.284 142 A HN 0.758 nan 8.150 nan 0.000 0.408 143 A N 0.945 123.701 122.820 -0.106 0.000 2.357 143 A HA 0.818 5.138 4.320 0.000 0.000 0.295 143 A C -0.100 177.375 177.584 -0.181 0.000 1.121 143 A CA 0.209 52.184 52.037 -0.103 0.000 0.742 143 A CB 0.713 19.719 19.000 0.011 0.000 1.181 143 A HN 1.981 nan 8.150 nan 0.000 0.454 144 T N -0.338 114.092 114.554 -0.206 0.000 2.926 144 T HA 0.837 5.188 4.350 0.000 0.000 0.289 144 T C -0.197 174.388 174.700 -0.193 0.000 1.054 144 T CA -0.833 61.178 62.100 -0.149 0.000 1.015 144 T CB 1.703 70.518 68.868 -0.088 0.000 1.167 144 T HN 0.865 nan 8.240 nan 0.000 0.526 145 R N -0.106 120.314 120.500 -0.134 0.000 2.807 145 R HA 0.743 5.083 4.340 0.000 0.000 0.276 145 R C -1.087 175.149 176.300 -0.106 0.000 0.979 145 R CA -0.499 55.519 56.100 -0.137 0.000 0.928 145 R CB 1.871 32.104 30.300 -0.111 0.000 1.191 145 R HN 1.068 nan 8.270 nan 0.000 0.471 146 S N 0.499 116.132 115.700 -0.112 0.000 2.638 146 S HA 0.674 5.144 4.470 0.000 0.000 0.274 146 S C -1.295 173.253 174.600 -0.087 0.000 1.157 146 S CA -0.736 57.409 58.200 -0.092 0.000 0.826 146 S CB 1.744 64.885 63.200 -0.098 0.000 1.139 146 S HN 0.723 nan 8.310 nan 0.000 0.474 147 S N 0.167 115.825 115.700 -0.071 0.000 2.603 147 S HA 0.436 4.906 4.470 0.000 0.000 0.274 147 S C -1.241 173.330 174.600 -0.049 0.000 1.168 147 S CA -0.789 57.373 58.200 -0.063 0.000 0.963 147 S CB 0.985 64.149 63.200 -0.060 0.000 1.078 147 S HN 0.851 nan 8.310 nan 0.000 0.477 148 E N 3.071 123.248 120.200 -0.038 0.000 2.301 148 E HA 0.572 4.923 4.350 0.000 0.000 0.275 148 E C 1.377 177.979 176.600 0.004 0.000 1.030 148 E CA -0.564 55.827 56.400 -0.015 0.000 0.852 148 E CB 1.149 30.843 29.700 -0.009 0.000 1.060 148 E HN 0.713 nan 8.360 nan 0.000 0.401 149 A N 3.314 126.142 122.820 0.013 0.000 1.971 149 A HA -0.107 4.214 4.320 0.000 0.000 0.222 149 A C 1.091 178.660 177.584 -0.025 0.000 1.182 149 A CA 1.901 53.925 52.037 -0.022 0.000 0.649 149 A CB -0.615 18.357 19.000 -0.048 0.000 0.818 149 A HN 0.803 nan 8.150 nan 0.000 0.458 150 G N -5.968 102.918 108.800 0.143 0.000 2.608 150 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 150 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 150 G C 0.179 175.242 174.900 0.272 0.000 1.425 150 G CA 0.290 45.520 45.100 0.218 0.000 0.787 150 G HN 1.444 nan 8.290 nan 0.000 0.484 151 G N -1.301 107.632 108.800 0.223 0.000 3.288 151 G HA2 0.257 4.217 3.960 0.000 0.000 0.219 151 G HA3 0.257 4.217 3.960 0.000 0.000 0.219 151 G C 0.093 175.063 174.900 0.117 0.000 0.944 151 G CA 0.810 46.006 45.100 0.160 0.000 0.854 151 G HN 1.184 nan 8.290 nan 0.000 0.632 152 S N -0.301 115.419 115.700 0.034 0.000 2.600 152 S HA 0.839 5.309 4.470 0.000 0.000 0.300 152 S C -0.510 173.891 174.600 -0.332 0.000 1.087 152 S CA -0.266 57.884 58.200 -0.084 0.000 0.965 152 S CB 2.100 65.351 63.200 0.085 0.000 1.089 152 S HN 0.536 nan 8.310 nan 0.000 0.496 153 S N 0.545 115.861 115.700 -0.640 0.000 2.513 153 S HA 0.407 4.877 4.470 0.000 0.000 0.299 153 S C 1.167 175.261 174.600 -0.845 0.000 1.087 153 S CA -0.390 57.285 58.200 -0.876 0.000 1.012 153 S CB 1.240 63.579 63.200 -1.434 0.000 1.044 153 S HN 0.784 nan 8.310 nan 0.000 0.485 154 S N 3.592 118.761 115.700 -0.884 0.000 2.382 154 S HA 0.063 4.533 4.470 0.000 0.000 0.228 154 S C 0.504 174.796 174.600 -0.514 0.000 1.027 154 S CA 0.688 58.309 58.200 -0.965 0.000 0.991 154 S CB -0.680 62.235 63.200 -0.474 0.000 0.823 154 S HN 0.762 nan 8.310 nan 0.000 0.469 155 F N -0.199 119.561 119.950 -0.317 0.000 2.679 155 F HA 0.906 5.433 4.527 0.000 0.000 0.341 155 F C -0.381 175.344 175.800 -0.125 0.000 1.095 155 F CA -1.782 56.114 58.000 -0.174 0.000 1.004 155 F CB 0.920 39.857 39.000 -0.104 0.000 1.388 155 F HN 0.045 nan 8.300 nan 0.000 0.505 156 A N 1.706 124.699 122.820 0.288 0.000 2.316 156 A HA 0.606 4.926 4.320 0.000 0.000 0.311 156 A C -0.136 177.702 177.584 0.422 0.000 1.339 156 A CA 0.076 52.234 52.037 0.201 0.000 0.960 156 A CB -0.974 18.119 19.000 0.155 0.000 1.152 156 A HN 0.999 nan 8.150 nan 0.000 0.547 157 S N 1.909 117.790 115.700 0.303 0.000 2.739 157 S HA 0.495 4.966 4.470 0.000 0.000 0.306 157 S C 0.308 175.070 174.600 0.271 0.000 1.115 157 S CA -0.808 57.660 58.200 0.448 0.000 0.985 157 S CB 1.289 64.787 63.200 0.497 0.000 1.133 157 S HN 0.535 nan 8.310 nan 0.000 0.541 158 N N 0.112 118.929 118.700 0.195 0.000 2.197 158 N HA 0.158 4.898 4.740 0.000 0.000 0.201 158 N C -0.652 174.879 175.510 0.035 0.000 1.148 158 N CA 0.016 53.112 53.050 0.077 0.000 0.883 158 N CB 0.082 38.610 38.487 0.069 0.000 1.012 158 N HN 0.674 nan 8.380 nan 0.000 0.507 159 N N 1.475 120.248 118.700 0.122 0.000 2.414 159 N HA 0.168 4.908 4.740 0.000 0.000 0.256 159 N C 1.022 176.555 175.510 0.038 0.000 1.029 159 N CA -0.157 52.976 53.050 0.139 0.000 0.948 159 N CB 1.214 39.856 38.487 0.258 0.000 1.102 159 N HN 0.029 nan 8.380 nan 0.000 0.496 160 I N 3.758 124.246 120.570 -0.136 0.000 2.567 160 I HA -0.257 3.913 4.170 0.000 0.000 0.257 160 I C 0.651 176.698 176.117 -0.116 0.000 1.184 160 I CA 1.152 62.243 61.300 -0.349 0.000 1.451 160 I CB 0.030 37.769 38.000 -0.435 0.000 1.089 160 I HN 0.691 nan 8.210 nan 0.000 0.441 161 Y N -0.062 120.289 120.300 0.086 0.000 2.632 161 Y HA -0.130 4.420 4.550 0.000 0.000 0.301 161 Y C 1.776 177.813 175.900 0.228 0.000 1.172 161 Y CA 0.403 58.613 58.100 0.183 0.000 1.328 161 Y CB -0.355 38.228 38.460 0.206 0.000 1.016 161 Y HN 0.193 nan 8.280 nan 0.000 0.529 162 D N -1.630 119.006 120.400 0.394 0.000 2.360 162 D HA -0.027 4.614 4.640 0.000 0.000 0.210 162 D C -0.329 176.061 176.300 0.149 0.000 1.047 162 D CA 0.400 54.561 54.000 0.268 0.000 0.854 162 D CB 0.095 40.985 40.800 0.151 0.000 0.936 162 D HN 0.255 nan 8.370 nan 0.000 0.514 163 Y N 1.171 121.468 120.300 -0.005 0.000 2.767 163 Y HA 0.154 4.704 4.550 0.000 0.000 0.354 163 Y C 1.357 177.351 175.900 0.157 0.000 1.292 163 Y CA -0.451 57.650 58.100 0.002 0.000 1.749 163 Y CB -0.244 38.183 38.460 -0.055 0.000 1.841 163 Y HN -0.172 nan 8.280 nan 0.000 0.454 164 T N -4.027 110.662 114.554 0.226 0.000 3.084 164 T HA 0.202 4.552 4.350 0.000 0.000 0.270 164 T C 0.236 175.002 174.700 0.110 0.000 1.008 164 T CA -0.461 61.803 62.100 0.274 0.000 0.900 164 T CB -0.045 68.942 68.868 0.199 0.000 1.084 164 T HN 0.188 nan 8.240 nan 0.000 0.538 165 N N 2.952 121.704 118.700 0.087 0.000 2.514 165 N HA 0.147 4.887 4.740 0.000 0.000 0.277 165 N C -0.193 175.345 175.510 0.047 0.000 1.126 165 N CA -0.216 52.875 53.050 0.068 0.000 0.978 165 N CB 1.470 40.045 38.487 0.146 0.000 1.106 165 N HN 0.538 nan 8.380 nan 0.000 0.461 166 E N 0.772 120.974 120.200 0.002 0.000 2.502 166 E HA -0.067 4.283 4.350 0.000 0.000 0.261 166 E C -0.528 176.057 176.600 -0.025 0.000 0.974 166 E CA 0.452 56.842 56.400 -0.017 0.000 0.936 166 E CB 0.549 30.223 29.700 -0.043 0.000 0.926 166 E HN 0.391 nan 8.360 nan 0.000 0.459 167 T N 2.827 117.369 114.554 -0.019 0.000 2.815 167 T HA 0.583 4.933 4.350 0.000 0.000 0.289 167 T C -0.645 174.022 174.700 -0.054 0.000 1.000 167 T CA -0.408 61.671 62.100 -0.035 0.000 0.958 167 T CB 0.915 69.778 68.868 -0.008 0.000 0.944 167 T HN 0.522 nan 8.240 nan 0.000 0.442 168 A N 4.845 127.621 122.820 -0.072 0.000 2.388 168 A HA 0.680 5.000 4.320 0.000 0.000 0.257 168 A C -0.037 177.492 177.584 -0.092 0.000 1.095 168 A CA -0.496 51.492 52.037 -0.082 0.000 0.791 168 A CB 0.053 19.002 19.000 -0.086 0.000 1.029 168 A HN 0.879 nan 8.150 nan 0.000 0.489 169 N N 1.000 119.632 118.700 -0.113 0.000 2.295 169 N HA 0.484 5.225 4.740 0.000 0.000 0.293 169 N C -1.741 173.647 175.510 -0.204 0.000 1.040 169 N CA -0.557 52.404 53.050 -0.149 0.000 0.840 169 N CB 1.776 40.173 38.487 -0.151 0.000 1.468 169 N HN 0.567 nan 8.380 nan 0.000 0.478 170 D N 0.355 120.593 120.400 -0.272 0.000 2.228 170 D HA 0.552 5.193 4.640 0.000 0.000 0.247 170 D C -0.486 175.426 176.300 -0.646 0.000 0.995 170 D CA -0.315 53.417 54.000 -0.447 0.000 0.903 170 D CB 1.963 42.477 40.800 -0.477 0.000 1.205 170 D HN 0.061 nan 8.370 nan 0.000 0.459 171 V N 1.019 120.477 119.914 -0.760 0.000 2.709 171 V HA 0.501 4.621 4.120 0.000 0.000 0.308 171 V C -0.932 174.693 176.094 -0.782 0.000 1.062 171 V CA -0.889 61.029 62.300 -0.638 0.000 0.901 171 V CB 1.472 33.104 31.823 -0.319 0.000 1.003 171 V HN 0.316 nan 8.190 nan 0.000 0.425 172 F N 2.148 122.076 119.950 -0.035 0.000 2.477 172 F HA 0.577 5.104 4.527 0.000 0.000 0.335 172 F C 0.051 175.886 175.800 0.059 0.000 1.130 172 F CA -0.624 57.389 58.000 0.022 0.000 0.948 172 F CB 1.606 40.646 39.000 0.068 0.000 1.154 172 F HN 0.511 nan 8.300 nan 0.000 0.439 173 D N 2.508 123.050 120.400 0.237 0.000 2.481 173 D HA 0.671 5.311 4.640 0.000 0.000 0.244 173 D C -1.631 174.820 176.300 0.253 0.000 1.057 173 D CA -0.330 53.810 54.000 0.234 0.000 0.848 173 D CB 2.712 43.621 40.800 0.181 0.000 1.388 173 D HN 0.345 nan 8.370 nan 0.000 0.475 174 V N 3.723 123.810 119.914 0.288 0.000 2.612 174 V HA 0.479 4.599 4.120 0.000 0.000 0.301 174 V C -0.486 175.791 176.094 0.304 0.000 1.059 174 V CA -0.695 61.765 62.300 0.267 0.000 0.886 174 V CB 1.997 33.967 31.823 0.245 0.000 1.007 174 V HN 0.518 nan 8.190 nan 0.000 0.426 175 R N 3.566 124.229 120.500 0.272 0.000 2.807 175 R HA 0.799 5.139 4.340 0.000 0.000 0.276 175 R C -1.644 174.779 176.300 0.205 0.000 0.979 175 R CA -0.826 55.446 56.100 0.288 0.000 0.928 175 R CB 2.345 32.816 30.300 0.286 0.000 1.191 175 R HN 0.471 nan 8.270 nan 0.000 0.471 176 L N 1.652 122.998 121.223 0.206 0.000 2.406 176 L HA 0.808 5.148 4.340 0.000 0.000 0.270 176 L C -1.236 175.722 176.870 0.146 0.000 0.982 176 L CA -0.234 54.693 54.840 0.143 0.000 0.843 176 L CB 1.305 43.465 42.059 0.169 0.000 1.225 176 L HN 0.861 nan 8.230 nan 0.000 0.412 177 A N 2.991 125.864 122.820 0.088 0.000 2.475 177 A HA 0.695 5.015 4.320 0.000 0.000 0.281 177 A C -0.099 177.512 177.584 0.045 0.000 1.263 177 A CA -0.281 51.809 52.037 0.089 0.000 0.776 177 A CB 1.033 20.082 19.000 0.082 0.000 1.347 177 A HN 0.668 nan 8.150 nan 0.000 0.443 178 Q N -1.315 118.510 119.800 0.041 0.000 2.481 178 Q HA -0.185 4.155 4.340 0.000 0.000 0.272 178 Q C -0.720 175.308 176.000 0.046 0.000 1.157 178 Q CA 1.050 56.864 55.803 0.019 0.000 0.935 178 Q CB -1.494 27.235 28.738 -0.014 0.000 1.338 178 Q HN 0.665 nan 8.270 nan 0.000 0.494 179 M N 0.635 120.288 119.600 0.088 0.000 2.146 179 M HA 0.142 4.622 4.480 0.000 0.000 0.357 179 M C 0.144 176.508 176.300 0.106 0.000 1.261 179 M CA 0.266 55.644 55.300 0.131 0.000 1.106 179 M CB 0.751 33.465 32.600 0.189 0.000 1.612 179 M HN -0.051 nan 8.290 nan 0.000 0.470 180 E N 3.127 123.385 120.200 0.097 0.000 1.979 180 E HA 0.100 4.451 4.350 0.000 0.000 0.285 180 E C 0.779 177.436 176.600 0.094 0.000 1.188 180 E CA -0.110 56.337 56.400 0.079 0.000 1.214 180 E CB -0.173 29.563 29.700 0.060 0.000 1.210 180 E HN 0.545 nan 8.360 nan 0.000 0.477 181 I N 1.175 121.817 120.570 0.120 0.000 2.248 181 I HA -0.233 3.937 4.170 0.000 0.000 0.248 181 I C 1.084 177.265 176.117 0.106 0.000 1.107 181 I CA 1.461 62.834 61.300 0.122 0.000 1.373 181 I CB -1.118 36.979 38.000 0.161 0.000 1.055 181 I HN 0.504 nan 8.210 nan 0.000 0.418 182 N N 1.161 119.937 118.700 0.126 0.000 3.102 182 N HA 0.301 5.041 4.740 0.000 0.000 0.299 182 N C -3.096 172.464 175.510 0.084 0.000 1.482 182 N CA -1.204 51.908 53.050 0.102 0.000 0.785 182 N CB 2.050 40.611 38.487 0.123 0.000 1.680 182 N HN -0.203 nan 8.380 nan 0.000 0.594 183 P HA 0.219 nan 4.420 nan 0.000 0.287 183 P C 0.526 177.862 177.300 0.059 0.000 1.307 183 P CA 0.583 63.715 63.100 0.053 0.000 0.777 183 P CB 0.608 32.332 31.700 0.041 0.000 0.883 184 G N 2.480 111.309 108.800 0.048 0.000 2.232 184 G HA2 -0.133 3.827 3.960 0.000 0.000 0.226 184 G HA3 -0.133 3.827 3.960 0.000 0.000 0.226 184 G C 0.340 175.258 174.900 0.030 0.000 0.996 184 G CA -0.185 44.942 45.100 0.045 0.000 0.626 184 G HN 0.890 nan 8.290 nan 0.000 0.509 185 G N -0.554 108.269 108.800 0.039 0.000 2.454 185 G HA2 0.809 4.769 3.960 0.000 0.000 0.329 185 G HA3 0.809 4.769 3.960 0.000 0.000 0.329 185 G C -0.387 174.461 174.900 -0.086 0.000 1.177 185 G CA 0.575 45.628 45.100 -0.078 0.000 0.951 185 G HN 0.968 nan 8.290 nan 0.000 0.485 186 T N -1.182 113.232 114.554 -0.234 0.000 2.883 186 T HA 0.651 5.001 4.350 0.000 0.000 0.296 186 T C -1.239 173.445 174.700 -0.025 0.000 1.117 186 T CA -0.629 61.430 62.100 -0.069 0.000 1.006 186 T CB 2.050 70.888 68.868 -0.050 0.000 1.191 186 T HN 0.584 nan 8.240 nan 0.000 0.508 187 L N 1.033 122.314 121.223 0.097 0.000 2.438 187 L HA 0.691 5.031 4.340 0.000 0.000 0.270 187 L C -0.848 176.129 176.870 0.177 0.000 0.972 187 L CA -0.398 54.546 54.840 0.173 0.000 0.831 187 L CB 1.906 44.089 42.059 0.206 0.000 1.273 187 L HN 0.870 nan 8.230 nan 0.000 0.405 188 E N 3.814 124.144 120.200 0.218 0.000 2.212 188 E HA 0.647 4.998 4.350 0.000 0.000 0.268 188 E C -1.858 174.903 176.600 0.268 0.000 0.902 188 E CA -0.734 55.819 56.400 0.256 0.000 0.779 188 E CB 1.531 31.432 29.700 0.335 0.000 1.172 188 E HN 0.530 nan 8.360 nan 0.000 0.409 189 L N 2.526 123.911 121.223 0.269 0.000 2.408 189 L HA 0.758 5.098 4.340 0.000 0.000 0.268 189 L C -0.207 176.846 176.870 0.305 0.000 0.986 189 L CA -0.374 54.609 54.840 0.239 0.000 0.820 189 L CB 2.026 44.207 42.059 0.203 0.000 1.303 189 L HN 0.656 nan 8.230 nan 0.000 0.411 190 G N 1.565 110.524 108.800 0.266 0.000 2.706 190 G HA2 0.657 4.618 3.960 0.000 0.000 0.297 190 G HA3 0.657 4.618 3.960 0.000 0.000 0.297 190 G C -2.087 172.998 174.900 0.308 0.000 1.403 190 G CA -0.465 44.857 45.100 0.369 0.000 0.954 190 G HN 0.303 nan 8.290 nan 0.000 0.500 191 V N 1.574 121.705 119.914 0.361 0.000 2.588 191 V HA 0.511 4.631 4.120 0.000 0.000 0.304 191 V C -1.240 175.034 176.094 0.300 0.000 1.042 191 V CA -0.805 61.715 62.300 0.368 0.000 0.877 191 V CB 2.053 34.168 31.823 0.486 0.000 0.996 191 V HN 0.716 nan 8.190 nan 0.000 0.425 192 D N 3.254 123.756 120.400 0.169 0.000 2.502 192 D HA 0.349 4.989 4.640 0.000 0.000 0.249 192 D C -1.509 174.733 176.300 -0.096 0.000 1.092 192 D CA -0.153 53.899 54.000 0.087 0.000 0.839 192 D CB 2.453 43.291 40.800 0.063 0.000 1.264 192 D HN 0.528 nan 8.370 nan 0.000 0.511 193 Y N 1.401 121.542 120.300 -0.266 0.000 2.332 193 Y HA 0.530 5.080 4.550 0.000 0.000 0.326 193 Y C -0.416 175.301 175.900 -0.305 0.000 0.978 193 Y CA -0.658 57.079 58.100 -0.605 0.000 1.205 193 Y CB 1.424 39.420 38.460 -0.772 0.000 1.131 193 Y HN 0.372 nan 8.280 nan 0.000 0.462 194 G N 5.487 113.642 108.800 -1.074 0.000 2.473 194 G HA2 0.744 4.705 3.960 0.000 0.000 0.321 194 G HA3 0.744 4.705 3.960 0.000 0.000 0.321 194 G C -1.694 172.689 174.900 -0.862 0.000 1.200 194 G CA -1.306 43.315 45.100 -0.798 0.000 0.963 194 G HN 0.877 nan 8.290 nan 0.000 0.483 195 R N -0.538 119.662 120.500 -0.500 0.000 2.604 195 R HA 0.666 5.006 4.340 0.000 0.000 0.261 195 R C -0.755 175.447 176.300 -0.164 0.000 1.080 195 R CA -0.830 55.091 56.100 -0.299 0.000 0.917 195 R CB 1.095 31.291 30.300 -0.174 0.000 1.252 195 R HN 0.863 nan 8.270 nan 0.000 0.456 196 A N 2.237 124.993 122.820 -0.107 0.000 2.450 196 A HA 0.211 4.531 4.320 0.000 0.000 0.255 196 A C -0.453 177.105 177.584 -0.043 0.000 1.096 196 A CA -0.352 51.640 52.037 -0.075 0.000 0.778 196 A CB 0.223 19.192 19.000 -0.052 0.000 1.031 196 A HN 0.700 nan 8.150 nan 0.000 0.494 197 N N 3.180 121.852 118.700 -0.048 0.000 2.609 197 N HA 0.342 5.082 4.740 0.000 0.000 0.234 197 N C -1.029 174.456 175.510 -0.043 0.000 1.001 197 N CA -0.250 52.783 53.050 -0.027 0.000 0.926 197 N CB -0.020 38.450 38.487 -0.029 0.000 1.130 197 N HN 0.540 nan 8.380 nan 0.000 0.510 198 L N 2.195 123.402 121.223 -0.026 0.000 2.380 198 L HA 0.345 4.686 4.340 0.000 0.000 0.273 198 L C 1.452 178.279 176.870 -0.073 0.000 1.138 198 L CA -0.462 54.354 54.840 -0.039 0.000 0.832 198 L CB 0.596 42.661 42.059 0.011 0.000 1.124 198 L HN 0.343 nan 8.230 nan 0.000 0.454 199 R N 1.038 121.428 120.500 -0.185 0.000 2.784 199 R HA -0.030 4.310 4.340 0.000 0.000 0.266 199 R C -0.228 176.022 176.300 -0.083 0.000 1.044 199 R CA -0.436 55.506 56.100 -0.263 0.000 1.151 199 R CB 0.351 30.219 30.300 -0.720 0.000 1.037 199 R HN 0.529 nan 8.270 nan 0.000 0.478 200 D N 1.691 122.071 120.400 -0.034 0.000 2.487 200 D HA -0.069 4.571 4.640 0.000 0.000 0.243 200 D C 0.173 176.571 176.300 0.163 0.000 1.154 200 D CA 0.976 55.006 54.000 0.050 0.000 0.876 200 D CB 0.332 41.154 40.800 0.036 0.000 1.161 200 D HN 0.555 nan 8.370 nan 0.000 0.478 201 N N 1.316 120.109 118.700 0.155 0.000 2.896 201 N HA -0.236 4.504 4.740 0.000 0.000 0.198 201 N C -0.575 175.041 175.510 0.177 0.000 1.061 201 N CA 0.784 53.929 53.050 0.159 0.000 1.096 201 N CB -1.172 37.397 38.487 0.136 0.000 0.963 201 N HN 0.390 nan 8.380 nan 0.000 0.570 202 Y N 1.430 121.701 120.300 -0.049 0.000 2.426 202 Y HA 0.351 4.901 4.550 0.000 0.000 0.344 202 Y C 1.447 177.292 175.900 -0.092 0.000 1.256 202 Y CA 0.515 58.558 58.100 -0.095 0.000 1.451 202 Y CB 0.423 38.819 38.460 -0.106 0.000 1.342 202 Y HN -0.054 nan 8.280 nan 0.000 0.600 203 R N 1.046 121.525 120.500 -0.036 0.000 2.795 203 R HA 0.583 4.923 4.340 0.000 0.000 0.275 203 R C -1.177 175.094 176.300 -0.048 0.000 0.981 203 R CA -0.940 55.139 56.100 -0.036 0.000 0.917 203 R CB 1.984 32.254 30.300 -0.049 0.000 1.202 203 R HN 0.550 nan 8.270 nan 0.000 0.469 204 L N 1.192 122.452 121.223 0.063 0.000 2.416 204 L HA 0.447 4.787 4.340 0.000 0.000 0.263 204 L C 0.538 177.597 176.870 0.315 0.000 1.065 204 L CA -0.979 53.951 54.840 0.150 0.000 0.798 204 L CB 1.284 43.394 42.059 0.085 0.000 1.267 204 L HN 0.303 nan 8.230 nan 0.000 0.467 205 V N 0.104 120.197 119.914 0.298 0.000 3.432 205 V HA -0.075 4.045 4.120 0.000 0.000 0.304 205 V C -0.093 176.010 176.094 0.014 0.000 1.107 205 V CA 0.109 62.434 62.300 0.042 0.000 1.153 205 V CB 1.052 32.753 31.823 -0.204 0.000 1.072 205 V HN 0.656 nan 8.190 nan 0.000 0.485 206 D N 1.057 121.430 120.400 -0.044 0.000 2.308 206 D HA 0.471 5.111 4.640 0.000 0.000 0.251 206 D C 0.812 177.090 176.300 -0.037 0.000 1.127 206 D CA 1.392 55.380 54.000 -0.020 0.000 0.876 206 D CB 0.989 41.774 40.800 -0.024 0.000 1.176 206 D HN 0.862 nan 8.370 nan 0.000 0.446 207 G N 2.231 111.021 108.800 -0.017 0.000 2.176 207 G HA2 -0.207 3.754 3.960 0.000 0.000 0.253 207 G HA3 -0.207 3.754 3.960 0.000 0.000 0.253 207 G C 0.566 175.446 174.900 -0.033 0.000 0.979 207 G CA 0.200 45.286 45.100 -0.024 0.000 0.641 207 G HN 0.866 nan 8.290 nan 0.000 0.530 208 A N 0.725 123.526 122.820 -0.032 0.000 2.565 208 A HA 0.576 4.896 4.320 0.000 0.000 0.237 208 A C 1.884 179.454 177.584 -0.022 0.000 1.053 208 A CA 1.374 53.387 52.037 -0.039 0.000 0.755 208 A CB 0.169 19.160 19.000 -0.016 0.000 0.980 208 A HN 1.743 nan 8.150 nan 0.000 0.506 209 S N 2.090 117.768 115.700 -0.036 0.000 2.370 209 S HA -0.249 4.222 4.470 0.000 0.000 0.226 209 S C 1.547 176.148 174.600 0.002 0.000 1.033 209 S CA 1.635 59.828 58.200 -0.011 0.000 1.011 209 S CB -0.450 62.735 63.200 -0.024 0.000 0.852 209 S HN 1.257 nan 8.310 nan 0.000 0.457 210 K N 0.641 121.030 120.400 -0.017 0.000 6.211 210 K HA -0.309 4.012 4.320 0.000 0.000 0.464 210 K C -0.441 176.129 176.600 -0.049 0.000 0.365 210 K CA 2.058 58.336 56.287 -0.016 0.000 1.948 210 K CB -2.002 30.509 32.500 0.018 0.000 0.668 210 K HN 0.712 nan 8.250 nan 0.000 0.711 211 D N -1.433 118.939 120.400 -0.046 0.000 2.958 211 D HA 0.718 5.358 4.640 0.000 0.000 0.306 211 D C 0.258 176.473 176.300 -0.142 0.000 1.226 211 D CA 0.182 54.091 54.000 -0.152 0.000 1.032 211 D CB 1.119 41.853 40.800 -0.109 0.000 1.400 211 D HN 0.552 nan 8.370 nan 0.000 0.587 212 G N -2.511 106.111 108.800 -0.297 0.000 2.315 212 G HA2 0.435 4.395 3.960 0.000 0.000 0.294 212 G HA3 0.435 4.395 3.960 0.000 0.000 0.294 212 G C -2.351 172.288 174.900 -0.435 0.000 1.300 212 G CA -1.075 43.923 45.100 -0.169 0.000 0.843 212 G HN 0.340 nan 8.290 nan 0.000 0.527 213 W N -0.948 120.314 121.300 -0.062 0.000 3.032 213 W HA 0.742 5.402 4.660 0.000 0.000 0.335 213 W C -0.904 175.398 176.519 -0.363 0.000 1.154 213 W CA -0.794 56.411 57.345 -0.234 0.000 1.204 213 W CB 2.358 31.620 29.460 -0.330 0.000 1.416 213 W HN 0.505 nan 8.180 nan 0.000 0.521 214 L N 2.991 124.053 121.223 -0.268 0.000 2.409 214 L HA 0.704 5.045 4.340 0.000 0.000 0.272 214 L C -1.869 174.797 176.870 -0.340 0.000 0.980 214 L CA -1.049 53.654 54.840 -0.228 0.000 0.826 214 L CB 0.726 42.698 42.059 -0.144 0.000 1.268 214 L HN 0.270 nan 8.230 nan 0.000 0.407 215 F N 2.710 122.731 119.950 0.119 0.000 2.477 215 F HA 0.710 5.237 4.527 0.000 0.000 0.335 215 F C 0.264 176.017 175.800 -0.079 0.000 1.130 215 F CA -0.455 57.590 58.000 0.075 0.000 0.948 215 F CB 2.349 41.433 39.000 0.140 0.000 1.154 215 F HN 0.375 nan 8.300 nan 0.000 0.439 216 T N 2.259 116.775 114.554 -0.063 0.000 2.863 216 T HA 0.851 5.201 4.350 0.000 0.000 0.285 216 T C -0.917 173.713 174.700 -0.117 0.000 1.009 216 T CA -0.862 61.055 62.100 -0.304 0.000 0.989 216 T CB 1.845 70.049 68.868 -1.106 0.000 1.004 216 T HN 0.708 nan 8.240 nan 0.000 0.455 217 A N 2.343 125.140 122.820 -0.038 0.000 2.442 217 A HA 0.677 4.998 4.320 0.000 0.000 0.284 217 A C -0.831 176.836 177.584 0.137 0.000 1.058 217 A CA -0.694 51.395 52.037 0.086 0.000 0.738 217 A CB 1.145 20.211 19.000 0.110 0.000 1.242 217 A HN 0.803 nan 8.150 nan 0.000 0.421 218 E N 2.168 122.503 120.200 0.225 0.000 2.218 218 E HA 0.339 4.689 4.350 0.000 0.000 0.263 218 E C -1.384 175.413 176.600 0.329 0.000 0.879 218 E CA -0.537 56.041 56.400 0.297 0.000 0.762 218 E CB 1.000 30.939 29.700 0.398 0.000 1.166 218 E HN 0.783 nan 8.360 nan 0.000 0.415 219 H N 3.754 122.985 119.070 0.268 0.000 2.504 219 H HA 0.345 4.901 4.556 0.000 0.000 0.322 219 H C -1.304 174.157 175.328 0.221 0.000 1.055 219 H CA -0.247 55.940 56.048 0.231 0.000 1.231 219 H CB 1.246 31.141 29.762 0.222 0.000 1.417 219 H HN 0.422 nan 8.280 nan 0.000 0.472 220 T N 5.026 119.410 114.554 -0.283 0.000 2.758 220 T HA 0.146 4.496 4.350 0.000 0.000 0.285 220 T C -0.043 174.505 174.700 -0.253 0.000 0.981 220 T CA -0.755 61.276 62.100 -0.115 0.000 0.965 220 T CB 1.582 70.433 68.868 -0.028 0.000 0.927 220 T HN 0.502 nan 8.240 nan 0.000 0.448 221 Q N 2.014 121.823 119.800 0.015 0.000 2.316 221 Q HA 0.523 4.863 4.340 0.000 0.000 0.264 221 Q C -0.374 175.711 176.000 0.141 0.000 0.987 221 Q CA -0.395 55.465 55.803 0.094 0.000 0.852 221 Q CB 1.745 30.636 28.738 0.255 0.000 1.287 221 Q HN 0.630 nan 8.270 nan 0.000 0.448 222 S N 2.828 118.592 115.700 0.106 0.000 2.499 222 S HA 0.699 5.169 4.470 0.000 0.000 0.275 222 S C -0.790 173.882 174.600 0.120 0.000 1.257 222 S CA -0.298 57.976 58.200 0.123 0.000 1.050 222 S CB 0.041 63.287 63.200 0.076 0.000 0.937 222 S HN 0.483 nan 8.310 nan 0.000 0.490 223 V N 5.193 125.191 119.914 0.139 0.000 3.216 223 V HA 0.382 4.502 4.120 0.000 0.000 0.302 223 V C 0.053 176.215 176.094 0.113 0.000 1.286 223 V CA -1.126 61.240 62.300 0.110 0.000 1.048 223 V CB 1.714 33.601 31.823 0.106 0.000 1.081 223 V HN 0.919 nan 8.190 nan 0.000 0.442 224 L N 2.094 123.368 121.223 0.086 0.000 4.328 224 L HA -0.293 4.047 4.340 0.000 0.000 0.496 224 L C 1.165 178.100 176.870 0.107 0.000 1.047 224 L CA 1.133 56.024 54.840 0.084 0.000 0.733 224 L CB -1.501 40.604 42.059 0.076 0.000 1.714 224 L HN 0.935 nan 8.230 nan 0.000 0.812 225 K N -2.795 117.669 120.400 0.107 0.000 3.281 225 K HA -0.212 4.108 4.320 0.000 0.000 0.295 225 K C 0.814 177.513 176.600 0.165 0.000 1.233 225 K CA 0.735 57.092 56.287 0.116 0.000 0.866 225 K CB -1.587 30.975 32.500 0.103 0.000 1.265 225 K HN 0.768 nan 8.250 nan 0.000 0.482 226 G N 0.123 109.044 108.800 0.201 0.000 3.265 226 G HA2 0.754 4.714 3.960 0.000 0.000 0.171 226 G HA3 0.754 4.714 3.960 0.000 0.000 0.171 226 G C -1.024 174.109 174.900 0.389 0.000 1.110 226 G CA -0.133 45.155 45.100 0.313 0.000 0.855 226 G HN 0.317 nan 8.290 nan 0.000 0.658 227 F N -1.047 118.979 119.950 0.126 0.000 2.817 227 F HA 0.731 5.259 4.527 0.000 0.000 0.317 227 F C -1.704 174.165 175.800 0.114 0.000 1.168 227 F CA -1.564 56.487 58.000 0.086 0.000 0.911 227 F CB 1.776 40.789 39.000 0.021 0.000 1.337 227 F HN 0.552 nan 8.300 nan 0.000 0.464 228 N N 1.634 120.342 118.700 0.014 0.000 2.425 228 N HA 0.320 5.060 4.740 0.000 0.000 0.289 228 N C -2.142 173.436 175.510 0.114 0.000 1.074 228 N CA -0.560 52.459 53.050 -0.052 0.000 0.905 228 N CB 2.479 41.053 38.487 0.145 0.000 1.586 228 N HN 0.742 nan 8.380 nan 0.000 0.490 229 K N 2.627 123.012 120.400 -0.025 0.000 2.207 229 K HA 0.408 4.729 4.320 0.000 0.000 0.255 229 K C -1.275 175.452 176.600 0.212 0.000 0.941 229 K CA -0.590 55.756 56.287 0.098 0.000 0.825 229 K CB 2.103 34.552 32.500 -0.085 0.000 1.119 229 K HN 0.492 nan 8.250 nan 0.000 0.430 230 F N 2.616 122.665 119.950 0.164 0.000 2.539 230 F HA 0.338 4.866 4.527 0.000 0.000 0.328 230 F C -1.186 174.701 175.800 0.145 0.000 1.148 230 F CA -0.718 57.369 58.000 0.145 0.000 0.940 230 F CB 1.057 40.140 39.000 0.138 0.000 1.194 230 F HN 0.157 nan 8.300 nan 0.000 0.438 231 V N 5.582 125.221 119.914 -0.459 0.000 2.919 231 V HA 0.789 4.909 4.120 0.000 0.000 0.316 231 V C -0.880 174.907 176.094 -0.512 0.000 1.077 231 V CA -1.038 61.069 62.300 -0.322 0.000 0.977 231 V CB 1.809 33.498 31.823 -0.223 0.000 1.039 231 V HN 0.570 nan 8.190 nan 0.000 0.441 232 V N 2.551 122.321 119.914 -0.240 0.000 2.711 232 V HA 0.493 4.613 4.120 0.000 0.000 0.304 232 V C -0.768 175.297 176.094 -0.049 0.000 1.097 232 V CA -0.336 61.872 62.300 -0.153 0.000 0.906 232 V CB 1.880 33.668 31.823 -0.058 0.000 1.015 232 V HN 1.004 nan 8.190 nan 0.000 0.427 233 Q N 2.506 122.299 119.800 -0.012 0.000 2.423 233 Q HA 0.653 4.993 4.340 0.000 0.000 0.278 233 Q C -2.046 174.057 176.000 0.172 0.000 1.097 233 Q CA -0.829 54.997 55.803 0.037 0.000 0.809 233 Q CB 3.450 32.162 28.738 -0.044 0.000 1.391 233 Q HN 0.718 nan 8.270 nan 0.000 0.428 234 Y N 0.461 120.817 120.300 0.092 0.000 2.332 234 Y HA 0.689 5.239 4.550 0.000 0.000 0.325 234 Y C -1.638 174.376 175.900 0.190 0.000 1.054 234 Y CA -0.518 57.679 58.100 0.162 0.000 1.119 234 Y CB 1.311 39.900 38.460 0.215 0.000 1.168 234 Y HN 0.700 nan 8.280 nan 0.000 0.439 235 A N 3.440 126.015 122.820 -0.409 0.000 2.356 235 A HA 0.869 5.189 4.320 0.000 0.000 0.323 235 A C -0.958 176.427 177.584 -0.332 0.000 1.119 235 A CA -0.722 51.157 52.037 -0.263 0.000 0.790 235 A CB 1.517 20.433 19.000 -0.140 0.000 1.273 235 A HN 0.620 nan 8.150 nan 0.000 0.452 236 T N 1.820 116.336 114.554 -0.063 0.000 2.890 236 T HA 0.519 4.870 4.350 0.000 0.000 0.295 236 T C -0.474 174.293 174.700 0.111 0.000 0.993 236 T CA 0.147 62.291 62.100 0.073 0.000 0.979 236 T CB 0.723 69.747 68.868 0.261 0.000 0.967 236 T HN 0.830 nan 8.240 nan 0.000 0.441 237 D N 1.872 122.355 120.400 0.138 0.000 4.134 237 D HA -0.253 4.387 4.640 0.000 0.000 0.141 237 D C 1.687 178.044 176.300 0.095 0.000 0.779 237 D CA 2.107 56.190 54.000 0.138 0.000 1.126 237 D CB -1.435 39.436 40.800 0.118 0.000 0.523 237 D HN 0.650 nan 8.370 nan 0.000 0.513 238 S N -0.180 115.535 115.700 0.025 0.000 2.571 238 S HA -0.113 4.357 4.470 0.000 0.000 0.245 238 S C 1.446 176.022 174.600 -0.040 0.000 0.976 238 S CA 1.224 59.408 58.200 -0.026 0.000 0.954 238 S CB -0.167 62.987 63.200 -0.078 0.000 0.756 238 S HN 0.385 nan 8.310 nan 0.000 0.535 239 M N 1.336 120.924 119.600 -0.020 0.000 2.313 239 M HA 0.127 4.607 4.480 0.000 0.000 0.273 239 M C 1.849 178.154 176.300 0.007 0.000 1.049 239 M CA 0.929 56.206 55.300 -0.039 0.000 1.004 239 M CB -0.294 32.258 32.600 -0.081 0.000 1.461 239 M HN 0.651 nan 8.290 nan 0.000 0.514 240 T N -1.861 112.740 114.554 0.079 0.000 2.978 240 T HA -0.022 4.329 4.350 0.000 0.000 0.262 240 T C 1.949 176.745 174.700 0.159 0.000 1.063 240 T CA 1.407 63.562 62.100 0.090 0.000 1.140 240 T CB -0.279 68.689 68.868 0.166 0.000 0.886 240 T HN 0.345 nan 8.240 nan 0.000 0.470 241 S N 1.279 117.145 115.700 0.277 0.000 2.345 241 S HA -0.119 4.351 4.470 0.000 0.000 0.219 241 S C 2.271 176.948 174.600 0.128 0.000 1.031 241 S CA 0.729 59.108 58.200 0.298 0.000 0.984 241 S CB -0.709 62.622 63.200 0.218 0.000 0.874 241 S HN 0.495 nan 8.310 nan 0.000 0.451 242 Q N 1.602 121.437 119.800 0.058 0.000 2.020 242 Q HA 0.075 4.415 4.340 0.000 0.000 0.198 242 Q C 1.414 177.429 176.000 0.024 0.000 0.974 242 Q CA 1.148 56.963 55.803 0.019 0.000 0.829 242 Q CB -0.676 28.052 28.738 -0.017 0.000 0.894 242 Q HN 0.813 nan 8.270 nan 0.000 0.433 243 G N 1.308 110.118 108.800 0.016 0.000 2.221 243 G HA2 -0.268 3.692 3.960 0.000 0.000 0.265 243 G HA3 -0.268 3.692 3.960 0.000 0.000 0.265 243 G C 0.363 175.272 174.900 0.015 0.000 1.041 243 G CA 0.864 45.973 45.100 0.015 0.000 0.807 243 G HN 0.430 nan 8.290 nan 0.000 0.502 244 K N -1.569 118.833 120.400 0.003 0.000 2.588 244 K HA 0.430 4.750 4.320 0.000 0.000 0.216 244 K C 1.524 178.171 176.600 0.079 0.000 1.382 244 K CA 0.330 56.630 56.287 0.022 0.000 1.008 244 K CB 1.506 33.993 32.500 -0.021 0.000 1.138 244 K HN 1.190 nan 8.250 nan 0.000 0.619 245 G N 1.352 110.171 108.800 0.031 0.000 2.318 245 G HA2 -0.126 3.834 3.960 0.000 0.000 0.172 245 G HA3 -0.126 3.834 3.960 0.000 0.000 0.172 245 G C -0.184 174.699 174.900 -0.029 0.000 1.002 245 G CA -0.602 44.526 45.100 0.047 0.000 0.697 245 G HN 0.015 nan 8.290 nan 0.000 0.483 246 L N 1.747 122.940 121.223 -0.050 0.000 2.325 246 L HA 0.714 5.055 4.340 0.000 0.000 0.279 246 L C 0.531 177.340 176.870 -0.103 0.000 1.054 246 L CA -0.613 54.175 54.840 -0.088 0.000 0.804 246 L CB 1.788 43.798 42.059 -0.082 0.000 1.200 246 L HN 0.180 nan 8.230 nan 0.000 0.436 247 S N 1.916 117.533 115.700 -0.139 0.000 2.525 247 S HA 0.381 4.851 4.470 0.000 0.000 0.290 247 S C -0.485 174.047 174.600 -0.115 0.000 1.152 247 S CA -0.556 57.556 58.200 -0.147 0.000 1.072 247 S CB 0.826 63.894 63.200 -0.220 0.000 1.027 247 S HN 0.626 nan 8.310 nan 0.000 0.500 248 Q N 3.343 123.087 119.800 -0.093 0.000 3.230 248 Q HA 0.267 4.607 4.340 0.000 0.000 0.303 248 Q C 0.727 176.679 176.000 -0.080 0.000 0.884 248 Q CA -0.473 55.283 55.803 -0.078 0.000 0.859 248 Q CB 0.874 29.575 28.738 -0.063 0.000 1.432 248 Q HN 0.857 nan 8.270 nan 0.000 0.403 249 G N 0.644 109.393 108.800 -0.085 0.000 2.956 249 G HA2 -0.143 3.817 3.960 0.000 0.000 0.207 249 G HA3 -0.143 3.817 3.960 0.000 0.000 0.207 249 G C 1.250 176.116 174.900 -0.057 0.000 1.162 249 G CA 0.747 45.804 45.100 -0.073 0.000 0.796 249 G HN 0.490 nan 8.290 nan 0.000 0.527 250 S N -0.858 114.808 115.700 -0.057 0.000 2.470 250 S HA 0.309 4.780 4.470 0.000 0.000 0.222 250 S C 2.051 176.605 174.600 -0.076 0.000 1.024 250 S CA 1.168 59.344 58.200 -0.039 0.000 0.931 250 S CB -0.134 63.059 63.200 -0.012 0.000 0.791 250 S HN 1.339 nan 8.310 nan 0.000 0.513 251 G N 0.491 109.218 108.800 -0.122 0.000 2.166 251 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 251 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 251 G C 0.016 174.773 174.900 -0.237 0.000 0.986 251 G CA 0.373 45.362 45.100 -0.185 0.000 0.683 251 G HN 0.844 nan 8.290 nan 0.000 0.527 252 V N 0.419 120.196 119.914 -0.228 0.000 2.417 252 V HA 0.832 4.952 4.120 0.000 0.000 0.291 252 V C 0.591 176.426 176.094 -0.432 0.000 1.024 252 V CA -0.082 62.007 62.300 -0.352 0.000 0.861 252 V CB 1.366 33.023 31.823 -0.278 0.000 0.985 252 V HN 0.974 nan 8.190 nan 0.000 0.436 253 A N 4.558 126.958 122.820 -0.699 0.000 2.373 253 A HA 1.013 5.333 4.320 0.000 0.000 0.291 253 A C -1.291 175.847 177.584 -0.744 0.000 1.171 253 A CA -0.515 51.127 52.037 -0.658 0.000 0.922 253 A CB 1.306 19.699 19.000 -1.011 0.000 1.400 253 A HN 0.606 nan 8.150 nan 0.000 0.474 254 F N -0.012 119.929 119.950 -0.015 0.000 2.581 254 F HA 0.356 4.884 4.527 0.000 0.000 0.311 254 F C -0.167 175.900 175.800 0.446 0.000 1.113 254 F CA -0.710 57.438 58.000 0.247 0.000 0.935 254 F CB 1.989 41.057 39.000 0.113 0.000 1.232 254 F HN 0.738 nan 8.300 nan 0.000 0.445 255 D N 0.184 120.932 120.400 0.581 0.000 2.414 255 D HA 0.069 4.710 4.640 0.000 0.000 0.251 255 D C 0.170 176.631 176.300 0.267 0.000 1.252 255 D CA -0.346 53.866 54.000 0.354 0.000 0.999 255 D CB 0.400 41.181 40.800 -0.031 0.000 1.093 255 D HN 0.577 nan 8.370 nan 0.000 0.515 256 N N -1.241 117.573 118.700 0.190 0.000 2.571 256 N HA -0.049 4.692 4.740 0.000 0.000 0.189 256 N C 0.197 175.751 175.510 0.073 0.000 1.154 256 N CA 0.282 53.403 53.050 0.118 0.000 0.907 256 N CB 0.131 38.675 38.487 0.095 0.000 0.977 256 N HN 0.445 nan 8.380 nan 0.000 0.449 257 E N 0.408 120.658 120.200 0.084 0.000 2.496 257 E HA 0.111 4.461 4.350 0.000 0.000 0.200 257 E C -0.237 176.253 176.600 -0.184 0.000 1.016 257 E CA -0.089 56.305 56.400 -0.011 0.000 0.962 257 E CB 0.440 30.199 29.700 0.098 0.000 1.071 257 E HN 0.037 nan 8.360 nan 0.000 0.457 258 K N -0.126 120.258 120.400 -0.027 0.000 3.209 258 K HA -0.181 4.140 4.320 0.000 0.000 0.289 258 K C -0.834 175.848 176.600 0.136 0.000 1.191 258 K CA 0.772 57.056 56.287 -0.004 0.000 0.851 258 K CB -1.848 30.566 32.500 -0.144 0.000 1.242 258 K HN 0.143 nan 8.250 nan 0.000 0.480 259 F N 0.997 121.152 119.950 0.343 0.000 2.405 259 F HA 0.433 4.960 4.527 0.000 0.000 0.355 259 F C 1.127 177.059 175.800 0.220 0.000 1.121 259 F CA -0.827 57.387 58.000 0.357 0.000 1.112 259 F CB 1.065 40.222 39.000 0.263 0.000 1.126 259 F HN 0.064 nan 8.300 nan 0.000 0.481 260 A N 4.857 127.790 122.820 0.188 0.000 2.440 260 A HA 0.456 4.776 4.320 0.000 0.000 0.251 260 A C -1.045 176.346 177.584 -0.322 0.000 1.089 260 A CA -0.076 51.672 52.037 -0.482 0.000 0.779 260 A CB -0.340 18.335 19.000 -0.542 0.000 1.022 260 A HN 0.752 nan 8.150 nan 0.000 0.492 261 Y N 0.862 120.884 120.300 -0.463 0.000 2.609 261 Y HA 0.629 5.179 4.550 0.000 0.000 0.342 261 Y C -0.538 175.203 175.900 -0.265 0.000 1.058 261 Y CA -1.854 56.073 58.100 -0.287 0.000 1.055 261 Y CB 1.342 39.754 38.460 -0.079 0.000 1.292 261 Y HN 0.532 nan 8.280 nan 0.000 0.476 262 N N 2.818 121.459 118.700 -0.098 0.000 2.439 262 N HA 0.211 4.951 4.740 0.000 0.000 0.249 262 N C 0.168 175.559 175.510 -0.199 0.000 1.003 262 N CA -0.396 52.529 53.050 -0.207 0.000 0.942 262 N CB 0.896 39.278 38.487 -0.175 0.000 1.115 262 N HN 0.958 nan 8.380 nan 0.000 0.505 263 I N 0.064 120.446 120.570 -0.314 0.000 3.883 263 I HA 0.138 4.308 4.170 0.000 0.000 0.326 263 I C 0.728 176.599 176.117 -0.410 0.000 1.283 263 I CA -0.534 60.570 61.300 -0.328 0.000 1.161 263 I CB -0.378 37.410 38.000 -0.353 0.000 1.012 263 I HN 0.394 nan 8.210 nan 0.000 0.421 264 N N 4.833 123.328 118.700 -0.341 0.000 1.338 264 N HA -0.255 4.485 4.740 0.000 0.000 0.401 264 N C 0.143 175.305 175.510 -0.581 0.000 1.167 264 N CA 1.426 54.264 53.050 -0.352 0.000 0.753 264 N CB 0.084 38.420 38.487 -0.251 0.000 0.952 264 N HN 0.789 nan 8.380 nan 0.000 0.556 265 N N 2.069 120.469 118.700 -0.500 0.000 2.238 265 N HA 0.014 4.754 4.740 0.000 0.000 0.222 265 N C -0.694 174.721 175.510 -0.159 0.000 1.133 265 N CA -0.567 52.106 53.050 -0.628 0.000 0.854 265 N CB 0.089 38.430 38.487 -0.244 0.000 1.041 265 N HN 0.364 nan 8.380 nan 0.000 0.510 266 N N 1.339 119.979 118.700 -0.100 0.000 2.454 266 N HA 0.161 4.901 4.740 0.000 0.000 0.260 266 N C 0.501 176.156 175.510 0.241 0.000 1.218 266 N CA 1.037 54.133 53.050 0.077 0.000 0.904 266 N CB 1.344 39.856 38.487 0.042 0.000 1.065 266 N HN 0.557 nan 8.380 nan 0.000 0.462 267 G N 0.794 109.774 108.800 0.299 0.000 2.491 267 G HA2 0.072 4.032 3.960 0.000 0.000 0.183 267 G HA3 0.072 4.032 3.960 0.000 0.000 0.183 267 G C -1.697 173.346 174.900 0.237 0.000 1.221 267 G CA -0.635 44.654 45.100 0.316 0.000 0.996 267 G HN 0.805 nan 8.290 nan 0.000 0.474 268 H N -1.118 117.963 119.070 0.018 0.000 2.967 268 H HA 0.705 5.261 4.556 0.000 0.000 0.318 268 H C -1.537 173.650 175.328 -0.235 0.000 1.375 268 H CA -0.620 55.350 56.048 -0.131 0.000 1.132 268 H CB 1.354 31.055 29.762 -0.101 0.000 1.848 268 H HN 0.995 nan 8.280 nan 0.000 0.524 269 M N 2.374 121.846 119.600 -0.213 0.000 2.446 269 M HA 0.506 4.986 4.480 0.000 0.000 0.294 269 M C -2.191 174.089 176.300 -0.033 0.000 1.158 269 M CA -1.110 54.068 55.300 -0.203 0.000 0.899 269 M CB 2.898 35.364 32.600 -0.222 0.000 1.687 269 M HN 0.587 nan 8.290 nan 0.000 0.455 270 L N 4.274 125.524 121.223 0.046 0.000 2.376 270 L HA 0.640 4.981 4.340 0.000 0.000 0.275 270 L C -1.502 175.385 176.870 0.029 0.000 0.987 270 L CA -0.168 54.765 54.840 0.156 0.000 0.828 270 L CB 1.763 43.986 42.059 0.274 0.000 1.249 270 L HN 0.888 nan 8.230 nan 0.000 0.409 271 R N 4.696 125.211 120.500 0.024 0.000 2.494 271 R HA 0.724 5.064 4.340 0.000 0.000 0.305 271 R C -1.641 174.615 176.300 -0.074 0.000 0.959 271 R CA -0.686 55.382 56.100 -0.052 0.000 0.864 271 R CB 1.370 31.642 30.300 -0.047 0.000 1.159 271 R HN 0.695 nan 8.270 nan 0.000 0.446 272 I N 5.172 125.680 120.570 -0.104 0.000 2.439 272 I HA 0.357 4.527 4.170 0.000 0.000 0.283 272 I C -0.905 175.081 176.117 -0.217 0.000 1.023 272 I CA -0.188 61.011 61.300 -0.167 0.000 1.100 272 I CB 1.770 39.738 38.000 -0.055 0.000 1.238 272 I HN 0.430 nan 8.210 nan 0.000 0.445 273 L N 5.652 126.677 121.223 -0.330 0.000 2.381 273 L HA 0.643 4.983 4.340 0.000 0.000 0.268 273 L C -1.621 175.142 176.870 -0.179 0.000 0.997 273 L CA -0.406 54.285 54.840 -0.248 0.000 0.818 273 L CB 2.128 43.988 42.059 -0.331 0.000 1.310 273 L HN 0.535 nan 8.230 nan 0.000 0.416 274 D N 3.397 123.822 120.400 0.043 0.000 2.763 274 D HA 0.314 4.954 4.640 0.000 0.000 0.235 274 D C -1.650 174.816 176.300 0.276 0.000 1.334 274 D CA -0.187 53.941 54.000 0.213 0.000 0.950 274 D CB 1.271 42.275 40.800 0.341 0.000 1.433 274 D HN 0.666 nan 8.370 nan 0.000 0.580 275 H N 0.845 119.929 119.070 0.024 0.000 2.985 275 H HA 0.825 5.381 4.556 0.000 0.000 0.360 275 H C -0.791 174.238 175.328 -0.497 0.000 1.221 275 H CA -0.762 55.156 56.048 -0.216 0.000 1.121 275 H CB 2.042 31.744 29.762 -0.101 0.000 1.854 275 H HN 0.549 nan 8.280 nan 0.000 0.551 276 G N -0.751 107.385 108.800 -1.106 0.000 2.342 276 G HA2 0.591 4.552 3.960 0.000 0.000 0.297 276 G HA3 0.591 4.552 3.960 0.000 0.000 0.297 276 G C -2.043 172.347 174.900 -0.850 0.000 1.313 276 G CA -0.261 44.135 45.100 -1.175 0.000 0.830 276 G HN 0.913 nan 8.290 nan 0.000 0.506 277 A N -0.180 122.365 122.820 -0.458 0.000 2.427 277 A HA 0.856 5.176 4.320 0.000 0.000 0.298 277 A C -0.520 177.158 177.584 0.157 0.000 1.036 277 A CA -0.428 51.625 52.037 0.026 0.000 0.701 277 A CB 0.966 20.156 19.000 0.317 0.000 1.250 277 A HN 1.928 nan 8.150 nan 0.000 0.412 278 I N -1.297 119.399 120.570 0.210 0.000 2.865 278 I HA 0.813 4.983 4.170 0.000 0.000 0.302 278 I C -0.659 175.558 176.117 0.166 0.000 1.140 278 I CA -0.677 60.735 61.300 0.188 0.000 1.021 278 I CB 2.477 40.573 38.000 0.159 0.000 1.233 278 I HN 0.329 nan 8.210 nan 0.000 0.427 279 S N 5.256 121.046 115.700 0.149 0.000 2.454 279 S HA 0.652 5.122 4.470 0.000 0.000 0.306 279 S C -0.409 174.257 174.600 0.109 0.000 1.100 279 S CA -0.717 57.565 58.200 0.137 0.000 1.087 279 S CB 1.461 64.740 63.200 0.131 0.000 1.019 279 S HN 0.581 nan 8.310 nan 0.000 0.480 280 M N 3.453 123.124 119.600 0.118 0.000 2.016 280 M HA 0.482 4.962 4.480 0.000 0.000 0.315 280 M C 0.692 177.059 176.300 0.112 0.000 0.930 280 M CA -0.248 55.097 55.300 0.075 0.000 0.899 280 M CB 0.728 33.329 32.600 0.002 0.000 1.401 280 M HN 0.999 nan 8.290 nan 0.000 0.386 281 G N 1.926 110.780 108.800 0.091 0.000 2.481 281 G HA2 -0.192 3.768 3.960 0.000 0.000 0.230 281 G HA3 -0.192 3.768 3.960 0.000 0.000 0.230 281 G C -0.168 174.786 174.900 0.089 0.000 1.210 281 G CA 0.008 45.165 45.100 0.095 0.000 0.936 281 G HN 0.596 nan 8.290 nan 0.000 0.583 282 D N 0.453 120.901 120.400 0.081 0.000 2.473 282 D HA 0.096 4.736 4.640 0.000 0.000 0.230 282 D C 1.460 177.740 176.300 -0.033 0.000 1.097 282 D CA 0.063 54.080 54.000 0.028 0.000 0.861 282 D CB 0.167 40.974 40.800 0.012 0.000 1.114 282 D HN 0.285 nan 8.370 nan 0.000 0.500 283 N N -0.212 118.473 118.700 -0.025 0.000 2.236 283 N HA 0.052 4.792 4.740 0.000 0.000 0.196 283 N C -0.501 174.724 175.510 -0.474 0.000 1.114 283 N CA 0.154 53.019 53.050 -0.307 0.000 0.859 283 N CB 0.873 39.165 38.487 -0.324 0.000 0.982 283 N HN 0.158 nan 8.380 nan 0.000 0.493 284 W N 0.318 121.553 121.300 -0.107 0.000 3.127 284 W HA 0.411 5.071 4.660 0.001 0.000 0.330 284 W C -0.880 175.623 176.519 -0.028 0.000 1.187 284 W CA -0.553 56.761 57.345 -0.053 0.000 1.198 284 W CB 1.394 30.864 29.460 0.017 0.000 1.408 284 W HN -0.270 nan 8.180 nan 0.000 0.529 285 D N 2.090 122.654 120.400 0.273 0.000 2.645 285 D HA 0.663 5.303 4.640 0.000 0.000 0.228 285 D C -1.163 175.248 176.300 0.186 0.000 1.148 285 D CA -0.600 53.501 54.000 0.169 0.000 0.860 285 D CB 2.140 42.983 40.800 0.072 0.000 1.548 285 D HN 0.354 nan 8.370 nan 0.000 0.460 286 M N 2.461 122.148 119.600 0.145 0.000 2.296 286 M HA 0.272 4.752 4.480 0.000 0.000 0.268 286 M C -1.887 174.505 176.300 0.152 0.000 1.048 286 M CA -0.374 55.014 55.300 0.147 0.000 0.966 286 M CB 1.350 34.046 32.600 0.160 0.000 1.912 286 M HN 0.363 nan 8.290 nan 0.000 0.484 287 M N 4.750 124.403 119.600 0.088 0.000 2.359 287 M HA 0.600 5.080 4.480 0.000 0.000 0.322 287 M C -1.171 175.217 176.300 0.148 0.000 1.166 287 M CA -0.661 54.657 55.300 0.030 0.000 1.067 287 M CB 1.271 33.840 32.600 -0.052 0.000 1.523 287 M HN 0.634 nan 8.290 nan 0.000 0.467 288 Y N -1.227 119.128 120.300 0.091 0.000 2.558 288 Y HA 0.776 5.326 4.550 0.000 0.000 0.333 288 Y C -1.773 174.221 175.900 0.157 0.000 1.125 288 Y CA -1.477 56.687 58.100 0.106 0.000 1.039 288 Y CB 0.690 39.187 38.460 0.062 0.000 1.331 288 Y HN 0.469 nan 8.280 nan 0.000 0.456 289 V N 0.604 120.676 119.914 0.263 0.000 3.007 289 V HA 1.027 5.147 4.120 0.000 0.000 0.311 289 V C -0.221 176.021 176.094 0.246 0.000 1.120 289 V CA -0.555 61.876 62.300 0.219 0.000 0.980 289 V CB 1.787 33.712 31.823 0.170 0.000 1.033 289 V HN 1.396 nan 8.190 nan 0.000 0.429 290 G N 2.371 111.284 108.800 0.188 0.000 2.733 290 G HA2 0.688 4.649 3.960 0.000 0.000 0.289 290 G HA3 0.688 4.649 3.960 0.000 0.000 0.289 290 G C -1.381 173.554 174.900 0.057 0.000 1.473 290 G CA -0.461 44.740 45.100 0.169 0.000 1.123 290 G HN 0.796 nan 8.290 nan 0.000 0.544 291 M N 2.559 122.141 119.600 -0.029 0.000 2.470 291 M HA 0.710 5.190 4.480 0.000 0.000 0.285 291 M C -2.407 173.718 176.300 -0.292 0.000 1.213 291 M CA -1.120 54.056 55.300 -0.207 0.000 0.901 291 M CB 2.926 35.272 32.600 -0.423 0.000 1.718 291 M HN 0.596 nan 8.290 nan 0.000 0.469 292 Y N 2.865 122.845 120.300 -0.533 0.000 2.331 292 Y HA 0.528 5.078 4.550 0.000 0.000 0.326 292 Y C -1.710 173.872 175.900 -0.530 0.000 1.020 292 Y CA -0.288 57.312 58.100 -0.833 0.000 1.136 292 Y CB 1.512 39.241 38.460 -1.217 0.000 1.157 292 Y HN 0.737 nan 8.280 nan 0.000 0.444 293 Q N 4.937 124.126 119.800 -1.018 0.000 2.337 293 Q HA 0.352 4.693 4.340 0.000 0.000 0.270 293 Q C -2.092 173.481 176.000 -0.710 0.000 1.043 293 Q CA -0.826 54.600 55.803 -0.629 0.000 0.794 293 Q CB 1.731 30.337 28.738 -0.219 0.000 1.281 293 Q HN 0.816 nan 8.270 nan 0.000 0.446 294 D N 4.581 124.661 120.400 -0.533 0.000 2.542 294 D HA 0.335 4.975 4.640 0.000 0.000 0.252 294 D C -1.198 174.909 176.300 -0.322 0.000 1.222 294 D CA -0.333 53.434 54.000 -0.389 0.000 0.895 294 D CB 0.837 41.480 40.800 -0.262 0.000 1.207 294 D HN 0.513 nan 8.370 nan 0.000 0.558 295 I N 3.584 123.922 120.570 -0.388 0.000 2.312 295 I HA 0.304 4.474 4.170 0.000 0.000 0.290 295 I C -0.102 175.644 176.117 -0.619 0.000 1.008 295 I CA -0.751 60.190 61.300 -0.600 0.000 1.226 295 I CB 1.227 38.750 38.000 -0.796 0.000 1.371 295 I HN 0.390 nan 8.210 nan 0.000 0.468 296 N N 6.611 124.903 118.700 -0.681 0.000 2.476 296 N HA 0.312 5.052 4.740 0.000 0.000 0.257 296 N C -1.353 173.966 175.510 -0.318 0.000 0.970 296 N CA -0.575 52.199 53.050 -0.461 0.000 0.938 296 N CB 1.105 39.305 38.487 -0.478 0.000 1.144 296 N HN 0.358 nan 8.380 nan 0.000 0.500 297 W N 2.095 123.318 121.300 -0.128 0.000 2.578 297 W HA 0.298 4.958 4.660 0.000 0.000 0.346 297 W C 0.725 177.214 176.519 -0.050 0.000 1.075 297 W CA -0.690 56.605 57.345 -0.082 0.000 1.233 297 W CB 1.416 30.834 29.460 -0.070 0.000 1.358 297 W HN 0.558 nan 8.180 nan 0.000 0.574 298 D N 0.549 121.092 120.400 0.238 0.000 2.117 298 D HA -0.212 4.429 4.640 0.000 0.000 0.197 298 D C 1.759 178.101 176.300 0.069 0.000 0.987 298 D CA 1.556 55.625 54.000 0.114 0.000 0.829 298 D CB -0.324 40.520 40.800 0.074 0.000 0.961 298 D HN 0.365 nan 8.370 nan 0.000 0.460 299 N N 1.136 119.859 118.700 0.038 0.000 2.635 299 N HA -0.204 4.537 4.740 0.000 0.000 0.191 299 N C -0.270 175.252 175.510 0.020 0.000 1.155 299 N CA 1.072 54.111 53.050 -0.019 0.000 0.927 299 N CB -0.134 38.274 38.487 -0.131 0.000 0.976 299 N HN -0.024 nan 8.380 nan 0.000 0.448 300 D N -1.687 118.758 120.400 0.075 0.000 3.077 300 D HA -0.196 4.444 4.640 0.000 0.000 0.217 300 D C -0.056 176.257 176.300 0.023 0.000 1.162 300 D CA 1.048 55.071 54.000 0.038 0.000 0.943 300 D CB -1.436 39.357 40.800 -0.012 0.000 1.122 300 D HN 0.413 nan 8.370 nan 0.000 0.413 301 N N -0.479 118.290 118.700 0.115 0.000 2.214 301 N HA 0.247 4.987 4.740 0.000 0.000 0.214 301 N C 0.895 176.537 175.510 0.220 0.000 1.132 301 N CA 0.690 53.802 53.050 0.103 0.000 0.856 301 N CB 0.162 38.706 38.487 0.095 0.000 1.020 301 N HN 0.310 nan 8.380 nan 0.000 0.509 302 G N -0.604 108.315 108.800 0.199 0.000 2.527 302 G HA2 0.304 4.264 3.960 0.000 0.000 0.279 302 G HA3 0.304 4.264 3.960 0.000 0.000 0.279 302 G C -0.178 174.653 174.900 -0.115 0.000 1.374 302 G CA 0.443 45.503 45.100 -0.068 0.000 1.053 302 G HN 0.328 nan 8.290 nan 0.000 0.539 303 T N -3.329 111.121 114.554 -0.174 0.000 2.821 303 T HA 0.616 4.967 4.350 0.000 0.000 0.306 303 T C -1.119 173.528 174.700 -0.089 0.000 1.313 303 T CA -0.963 61.089 62.100 -0.081 0.000 1.012 303 T CB 2.306 71.192 68.868 0.029 0.000 1.298 303 T HN 0.519 nan 8.240 nan 0.000 0.502 304 K N 0.914 121.316 120.400 0.003 0.000 2.579 304 K HA 0.393 4.713 4.320 0.000 0.000 0.250 304 K C -1.835 174.838 176.600 0.121 0.000 0.952 304 K CA -0.620 55.652 56.287 -0.026 0.000 0.857 304 K CB 1.362 33.903 32.500 0.069 0.000 1.123 304 K HN 0.668 nan 8.250 nan 0.000 0.433 305 W N 5.166 126.307 121.300 -0.264 0.000 2.570 305 W HA 0.459 5.120 4.660 0.000 0.000 0.337 305 W C -1.659 174.720 176.519 -0.234 0.000 1.067 305 W CA -1.136 56.116 57.345 -0.154 0.000 1.229 305 W CB 0.737 30.077 29.460 -0.200 0.000 1.355 305 W HN 0.518 nan 8.180 nan 0.000 0.555 306 W N 4.235 125.592 121.300 0.096 0.000 2.957 306 W HA 0.491 5.151 4.660 0.000 0.000 0.336 306 W C -0.545 175.904 176.519 -0.116 0.000 1.087 306 W CA -0.423 56.915 57.345 -0.012 0.000 1.235 306 W CB 2.157 31.747 29.460 0.217 0.000 1.399 306 W HN 0.278 nan 8.180 nan 0.000 0.480 307 T N 0.473 115.068 114.554 0.067 0.000 2.903 307 T HA 0.816 5.167 4.350 0.000 0.000 0.299 307 T C -0.830 174.022 174.700 0.254 0.000 1.093 307 T CA -1.006 61.170 62.100 0.126 0.000 1.002 307 T CB 1.630 70.433 68.868 -0.109 0.000 1.127 307 T HN 0.661 nan 8.240 nan 0.000 0.488 308 V N -2.313 117.812 119.914 0.351 0.000 2.950 308 V HA 1.004 5.124 4.120 0.000 0.000 0.295 308 V C -0.394 175.812 176.094 0.186 0.000 1.297 308 V CA -0.427 62.040 62.300 0.278 0.000 0.962 308 V CB 1.289 33.249 31.823 0.228 0.000 1.081 308 V HN 1.597 nan 8.190 nan 0.000 0.432 309 G N 2.684 111.554 108.800 0.116 0.000 2.601 309 G HA2 0.830 4.790 3.960 0.000 0.000 0.291 309 G HA3 0.830 4.790 3.960 0.000 0.000 0.291 309 G C -1.536 173.395 174.900 0.052 0.000 1.456 309 G CA -0.152 44.869 45.100 -0.132 0.000 0.804 309 G HN 1.964 nan 8.290 nan 0.000 0.499 310 I N -2.248 118.334 120.570 0.020 0.000 2.802 310 I HA 0.855 5.026 4.170 0.000 0.000 0.298 310 I C -0.992 175.180 176.117 0.092 0.000 1.176 310 I CA -1.386 59.978 61.300 0.107 0.000 1.025 310 I CB 2.764 40.819 38.000 0.092 0.000 1.243 310 I HN 0.533 nan 8.210 nan 0.000 0.424 311 R N 5.963 126.536 120.500 0.122 0.000 2.415 311 R HA 0.533 4.873 4.340 0.000 0.000 0.292 311 R C -2.896 173.476 176.300 0.121 0.000 1.295 311 R CA -1.449 54.719 56.100 0.113 0.000 1.137 311 R CB 1.647 32.012 30.300 0.108 0.000 1.135 311 R HN 0.478 nan 8.270 nan 0.000 0.560 312 P HA 0.199 nan 4.420 nan 0.000 0.296 312 P C -1.115 176.321 177.300 0.226 0.000 1.306 312 P CA -0.521 62.715 63.100 0.225 0.000 0.818 312 P CB 1.689 33.549 31.700 0.266 0.000 0.969 313 M N 5.165 124.884 119.600 0.197 0.000 2.294 313 M HA 0.395 4.875 4.480 0.000 0.000 0.335 313 M C -1.826 174.427 176.300 -0.078 0.000 1.079 313 M CA -1.062 54.266 55.300 0.046 0.000 0.982 313 M CB 1.580 34.172 32.600 -0.014 0.000 1.651 313 M HN 0.358 nan 8.290 nan 0.000 0.437 314 Y N 5.233 125.237 120.300 -0.494 0.000 2.331 314 Y HA 0.459 5.010 4.550 0.000 0.000 0.334 314 Y C -1.233 174.145 175.900 -0.871 0.000 0.960 314 Y CA -0.794 56.663 58.100 -1.072 0.000 1.130 314 Y CB 1.170 38.610 38.460 -1.700 0.000 1.164 314 Y HN 0.567 nan 8.280 nan 0.000 0.458 315 K N 5.289 124.766 120.400 -1.539 0.000 2.292 315 K HA 0.169 4.489 4.320 0.000 0.000 0.270 315 K C -0.339 175.677 176.600 -0.973 0.000 1.062 315 K CA -0.578 55.094 56.287 -1.023 0.000 0.916 315 K CB 0.705 32.887 32.500 -0.530 0.000 1.166 315 K HN 0.822 nan 8.250 nan 0.000 0.458 316 W N 2.208 123.246 121.300 -0.437 0.000 2.358 316 W HA -0.121 4.539 4.660 0.000 0.000 0.303 316 W C 0.661 177.076 176.519 -0.173 0.000 1.208 316 W CA 0.526 57.744 57.345 -0.212 0.000 1.274 316 W CB 0.084 29.480 29.460 -0.107 0.000 1.138 316 W HN 0.383 nan 8.180 nan 0.000 0.515 317 T N -0.380 114.221 114.554 0.078 0.000 2.864 317 T HA 0.162 4.512 4.350 0.000 0.000 0.289 317 T C -1.726 172.955 174.700 -0.032 0.000 1.082 317 T CA -1.153 60.966 62.100 0.031 0.000 1.009 317 T CB 1.835 70.739 68.868 0.060 0.000 1.234 317 T HN -0.368 nan 8.240 nan 0.000 0.526 318 P HA 0.066 nan 4.420 nan 0.000 0.226 318 P C 0.852 178.145 177.300 -0.011 0.000 1.153 318 P CA 1.005 64.091 63.100 -0.023 0.000 0.777 318 P CB -0.057 31.642 31.700 -0.002 0.000 0.794 319 I N -4.918 115.659 120.570 0.012 0.000 3.817 319 I HA 0.477 4.647 4.170 0.000 0.000 0.325 319 I C 0.104 176.227 176.117 0.011 0.000 1.550 319 I CA -0.615 60.706 61.300 0.036 0.000 1.100 319 I CB 0.209 38.261 38.000 0.087 0.000 1.216 319 I HN -0.246 nan 8.210 nan 0.000 0.481 320 M N 2.505 122.070 119.600 -0.059 0.000 2.271 320 M HA 0.668 5.149 4.480 0.000 0.000 0.285 320 M C -1.346 174.911 176.300 -0.072 0.000 1.059 320 M CA -0.048 55.129 55.300 -0.206 0.000 0.940 320 M CB 1.888 34.336 32.600 -0.253 0.000 1.636 320 M HN 0.303 nan 8.290 nan 0.000 0.460 321 S N 2.037 117.664 115.700 -0.121 0.000 2.720 321 S HA 0.806 5.276 4.470 0.000 0.000 0.287 321 S C -0.990 173.621 174.600 0.019 0.000 1.168 321 S CA -0.790 57.370 58.200 -0.067 0.000 0.832 321 S CB 2.221 65.314 63.200 -0.177 0.000 1.166 321 S HN 0.654 nan 8.310 nan 0.000 0.493 322 T N 1.333 115.897 114.554 0.016 0.000 2.847 322 T HA 0.629 4.980 4.350 0.000 0.000 0.291 322 T C -0.654 174.073 174.700 0.046 0.000 0.998 322 T CA -0.445 61.720 62.100 0.108 0.000 0.967 322 T CB 1.108 70.123 68.868 0.245 0.000 0.954 322 T HN 0.588 nan 8.240 nan 0.000 0.441 323 V N 4.258 124.219 119.914 0.077 0.000 2.713 323 V HA 0.731 4.851 4.120 0.000 0.000 0.307 323 V C -0.082 176.089 176.094 0.128 0.000 1.052 323 V CA -0.961 61.392 62.300 0.089 0.000 0.967 323 V CB 1.855 33.731 31.823 0.087 0.000 1.019 323 V HN 0.921 nan 8.190 nan 0.000 0.459 324 M N 2.741 122.421 119.600 0.133 0.000 2.421 324 M HA 0.597 5.077 4.480 0.000 0.000 0.287 324 M C -1.407 174.974 176.300 0.133 0.000 1.183 324 M CA -0.235 55.152 55.300 0.145 0.000 0.916 324 M CB 2.379 35.065 32.600 0.143 0.000 1.701 324 M HN 0.838 nan 8.290 nan 0.000 0.470 325 E N 4.227 124.508 120.200 0.136 0.000 2.272 325 E HA 0.682 5.032 4.350 0.000 0.000 0.269 325 E C -1.931 174.716 176.600 0.078 0.000 0.877 325 E CA -0.636 55.828 56.400 0.107 0.000 0.755 325 E CB 2.017 31.799 29.700 0.137 0.000 1.192 325 E HN 0.772 nan 8.360 nan 0.000 0.422 326 I N 3.012 123.575 120.570 -0.012 0.000 2.512 326 I HA 0.512 4.682 4.170 0.000 0.000 0.287 326 I C -0.146 175.827 176.117 -0.241 0.000 1.069 326 I CA -0.687 60.593 61.300 -0.032 0.000 1.056 326 I CB 2.157 40.159 38.000 0.003 0.000 1.229 326 I HN 0.570 nan 8.210 nan 0.000 0.429 327 G N 4.377 113.020 108.800 -0.262 0.000 2.563 327 G HA2 0.629 4.590 3.960 0.000 0.000 0.302 327 G HA3 0.629 4.590 3.960 0.000 0.000 0.302 327 G C -2.353 172.606 174.900 0.099 0.000 1.301 327 G CA -0.477 44.267 45.100 -0.595 0.000 0.965 327 G HN 0.417 nan 8.290 nan 0.000 0.480 328 Y N 1.029 121.391 120.300 0.102 0.000 2.421 328 Y HA 0.550 5.100 4.550 0.000 0.000 0.339 328 Y C -1.125 174.984 175.900 0.348 0.000 0.996 328 Y CA -0.956 57.294 58.100 0.250 0.000 1.046 328 Y CB 2.112 40.671 38.460 0.165 0.000 1.226 328 Y HN 0.454 nan 8.280 nan 0.000 0.445 329 D N 4.244 124.385 120.400 -0.433 0.000 2.433 329 D HA 0.308 4.948 4.640 0.000 0.000 0.236 329 D C -1.470 174.571 176.300 -0.432 0.000 1.026 329 D CA -0.551 53.348 54.000 -0.168 0.000 0.884 329 D CB 2.218 43.088 40.800 0.116 0.000 1.384 329 D HN 0.614 nan 8.370 nan 0.000 0.477 330 N N 1.285 120.012 118.700 0.045 0.000 2.697 330 N HA 0.167 4.908 4.740 0.000 0.000 0.271 330 N C -2.020 173.707 175.510 0.363 0.000 1.149 330 N CA -0.219 52.918 53.050 0.145 0.000 0.939 330 N CB 1.465 40.076 38.487 0.208 0.000 1.534 330 N HN 0.040 nan 8.380 nan 0.000 0.556 331 V N 2.198 122.278 119.914 0.277 0.000 2.555 331 V HA 0.500 4.620 4.120 0.000 0.000 0.302 331 V C 0.103 176.450 176.094 0.422 0.000 1.038 331 V CA -0.761 61.732 62.300 0.322 0.000 0.887 331 V CB 1.855 33.778 31.823 0.166 0.000 0.991 331 V HN 0.592 nan 8.190 nan 0.000 0.434 332 E N 2.372 122.790 120.200 0.363 0.000 2.176 332 E HA 0.412 4.762 4.350 0.000 0.000 0.267 332 E C -0.531 176.093 176.600 0.041 0.000 0.893 332 E CA -0.373 56.189 56.400 0.270 0.000 0.761 332 E CB 1.852 31.670 29.700 0.197 0.000 1.133 332 E HN 0.685 nan 8.360 nan 0.000 0.409 333 S N 3.088 118.561 115.700 -0.379 0.000 2.549 333 S HA -0.055 4.416 4.470 0.000 0.000 0.283 333 S C 0.975 175.321 174.600 -0.423 0.000 1.320 333 S CA 0.160 57.863 58.200 -0.828 0.000 1.058 333 S CB 1.303 63.527 63.200 -1.627 0.000 0.882 333 S HN 0.748 nan 8.310 nan 0.000 0.498 334 Q N 3.973 123.581 119.800 -0.320 0.000 1.990 334 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 334 Q C 2.272 178.149 176.000 -0.205 0.000 0.980 334 Q CA 1.507 57.199 55.803 -0.185 0.000 0.832 334 Q CB -0.223 28.445 28.738 -0.116 0.000 0.897 334 Q HN 0.865 nan 8.270 nan 0.000 0.427 335 R N -0.422 119.926 120.500 -0.253 0.000 2.113 335 R HA -0.163 4.177 4.340 0.000 0.000 0.244 335 R C 2.028 178.177 176.300 -0.252 0.000 1.142 335 R CA 2.219 58.176 56.100 -0.238 0.000 0.953 335 R CB -0.327 29.809 30.300 -0.274 0.000 0.860 335 R HN 0.474 nan 8.270 nan 0.000 0.438 336 T N -4.603 109.742 114.554 -0.347 0.000 3.023 336 T HA 0.263 4.614 4.350 0.000 0.000 0.253 336 T C 1.258 175.837 174.700 -0.201 0.000 1.038 336 T CA 0.480 62.418 62.100 -0.271 0.000 0.962 336 T CB 0.878 69.560 68.868 -0.310 0.000 1.018 336 T HN 0.464 nan 8.240 nan 0.000 0.521 337 G N 1.329 110.003 108.800 -0.210 0.000 2.220 337 G HA2 -0.264 3.696 3.960 0.000 0.000 0.269 337 G HA3 -0.264 3.696 3.960 0.000 0.000 0.269 337 G C -0.194 174.663 174.900 -0.071 0.000 0.977 337 G CA 0.360 45.394 45.100 -0.110 0.000 0.634 337 G HN 0.658 nan 8.290 nan 0.000 0.539 338 D N 0.335 120.661 120.400 -0.122 0.000 2.371 338 D HA 0.563 5.204 4.640 0.000 0.000 0.242 338 D C 0.673 177.085 176.300 0.186 0.000 1.218 338 D CA 0.447 54.472 54.000 0.041 0.000 0.945 338 D CB 0.487 41.358 40.800 0.118 0.000 1.137 338 D HN 0.301 nan 8.370 nan 0.000 0.464 339 K N 1.138 121.727 120.400 0.315 0.000 2.443 339 K HA 0.415 4.735 4.320 0.000 0.000 0.252 339 K C -1.100 175.685 176.600 0.309 0.000 0.933 339 K CA -0.934 55.568 56.287 0.358 0.000 0.792 339 K CB 1.607 34.251 32.500 0.240 0.000 1.185 339 K HN 0.298 nan 8.250 nan 0.000 0.425 340 N N 2.780 121.624 118.700 0.241 0.000 2.405 340 N HA 0.380 5.121 4.740 0.000 0.000 0.299 340 N C -1.135 174.412 175.510 0.061 0.000 1.075 340 N CA -0.529 52.531 53.050 0.016 0.000 0.884 340 N CB 1.431 39.732 38.487 -0.309 0.000 1.194 340 N HN 0.767 nan 8.380 nan 0.000 0.491 341 N N -0.260 118.474 118.700 0.056 0.000 2.961 341 N HA 0.288 5.029 4.740 0.000 0.000 0.245 341 N C -1.664 173.881 175.510 0.059 0.000 1.404 341 N CA -0.609 52.456 53.050 0.025 0.000 0.880 341 N CB 2.736 41.265 38.487 0.070 0.000 1.461 341 N HN 0.499 nan 8.380 nan 0.000 0.510 342 Q N -0.001 119.792 119.800 -0.012 0.000 2.633 342 Q HA 0.352 4.692 4.340 0.000 0.000 0.289 342 Q C -2.211 173.889 176.000 0.166 0.000 0.940 342 Q CA -0.766 55.089 55.803 0.086 0.000 0.785 342 Q CB 2.166 30.976 28.738 0.119 0.000 1.467 342 Q HN 0.686 nan 8.270 nan 0.000 0.401 343 Y N 0.023 120.443 120.300 0.200 0.000 2.470 343 Y HA 0.707 5.258 4.550 0.000 0.000 0.341 343 Y C -1.938 174.074 175.900 0.187 0.000 1.021 343 Y CA -0.928 57.320 58.100 0.247 0.000 1.025 343 Y CB 1.561 40.228 38.460 0.345 0.000 1.266 343 Y HN 0.647 nan 8.280 nan 0.000 0.448 344 K N 4.479 125.142 120.400 0.438 0.000 2.375 344 K HA 0.823 5.144 4.320 0.000 0.000 0.249 344 K C -2.074 174.747 176.600 0.369 0.000 0.942 344 K CA -0.945 55.548 56.287 0.344 0.000 0.806 344 K CB 1.843 34.525 32.500 0.304 0.000 1.227 344 K HN 0.905 nan 8.250 nan 0.000 0.430 345 I N 2.350 123.153 120.570 0.390 0.000 2.534 345 I HA 0.192 4.362 4.170 0.000 0.000 0.286 345 I C -0.909 175.405 176.117 0.329 0.000 1.094 345 I CA -0.366 61.129 61.300 0.325 0.000 1.055 345 I CB 2.366 40.573 38.000 0.345 0.000 1.225 345 I HN 0.531 nan 8.210 nan 0.000 0.435 346 T N 6.445 121.164 114.554 0.276 0.000 2.885 346 T HA 0.579 4.929 4.350 0.000 0.000 0.285 346 T C -0.980 173.879 174.700 0.264 0.000 1.019 346 T CA -0.572 61.712 62.100 0.308 0.000 1.010 346 T CB 1.851 70.889 68.868 0.283 0.000 1.022 346 T HN 0.222 nan 8.240 nan 0.000 0.466 347 L N 2.645 124.046 121.223 0.296 0.000 2.376 347 L HA 0.806 5.147 4.340 0.000 0.000 0.275 347 L C -1.004 176.037 176.870 0.285 0.000 0.987 347 L CA -0.528 54.458 54.840 0.242 0.000 0.828 347 L CB 1.013 43.191 42.059 0.197 0.000 1.249 347 L HN 0.870 nan 8.230 nan 0.000 0.409 348 A N 4.160 127.128 122.820 0.247 0.000 2.475 348 A HA 0.691 5.011 4.320 0.000 0.000 0.301 348 A C -1.294 176.401 177.584 0.185 0.000 1.059 348 A CA -0.548 51.653 52.037 0.272 0.000 0.710 348 A CB 2.050 21.236 19.000 0.310 0.000 1.288 348 A HN 0.568 nan 8.150 nan 0.000 0.408 349 Q N 1.230 121.133 119.800 0.171 0.000 2.357 349 Q HA 0.466 4.807 4.340 0.000 0.000 0.266 349 Q C -0.384 175.608 176.000 -0.013 0.000 1.021 349 Q CA -0.220 55.599 55.803 0.027 0.000 0.784 349 Q CB 0.931 29.667 28.738 -0.003 0.000 1.243 349 Q HN 0.794 nan 8.270 nan 0.000 0.465 350 Q N 2.151 121.896 119.800 -0.091 0.000 2.306 350 Q HA 0.568 4.909 4.340 0.000 0.000 0.269 350 Q C -0.971 174.940 176.000 -0.148 0.000 1.053 350 Q CA -0.831 55.004 55.803 0.054 0.000 0.879 350 Q CB 1.814 30.633 28.738 0.134 0.000 1.344 350 Q HN 0.566 nan 8.270 nan 0.000 0.464 351 W N 2.262 123.601 121.300 0.065 0.000 2.587 351 W HA 0.237 4.897 4.660 0.000 0.000 0.324 351 W C -0.733 175.800 176.519 0.023 0.000 1.008 351 W CA -0.525 56.848 57.345 0.046 0.000 1.265 351 W CB 2.181 31.665 29.460 0.041 0.000 1.328 351 W HN 0.752 nan 8.180 nan 0.000 0.432 352 Q N 1.349 121.252 119.800 0.172 0.000 2.416 352 Q HA 0.683 5.023 4.340 0.000 0.000 0.279 352 Q C -0.829 175.214 176.000 0.073 0.000 1.101 352 Q CA -0.781 55.079 55.803 0.095 0.000 0.830 352 Q CB 2.021 30.778 28.738 0.032 0.000 1.402 352 Q HN 0.411 nan 8.270 nan 0.000 0.445 353 A N 0.775 123.618 122.820 0.040 0.000 3.118 353 A HA 0.637 4.957 4.320 0.000 0.000 0.256 353 A C 0.268 177.867 177.584 0.026 0.000 1.667 353 A CA 0.524 52.582 52.037 0.034 0.000 1.338 353 A CB -1.024 17.989 19.000 0.020 0.000 1.127 353 A HN 0.943 nan 8.150 nan 0.000 0.634 354 G N -0.805 108.012 108.800 0.029 0.000 2.427 354 G HA2 0.419 4.379 3.960 0.000 0.000 0.306 354 G HA3 0.419 4.379 3.960 0.000 0.000 0.306 354 G C -0.754 174.159 174.900 0.022 0.000 1.280 354 G CA 0.303 45.421 45.100 0.030 0.000 0.837 354 G HN 0.067 nan 8.290 nan 0.000 0.482 355 D N -1.014 119.400 120.400 0.024 0.000 2.538 355 D HA 0.323 4.963 4.640 0.000 0.000 0.241 355 D C 0.236 176.544 176.300 0.013 0.000 1.297 355 D CA 0.380 54.382 54.000 0.004 0.000 0.804 355 D CB 0.975 41.782 40.800 0.012 0.000 1.122 355 D HN 0.386 nan 8.370 nan 0.000 0.519 356 S N -0.262 115.463 115.700 0.043 0.000 2.638 356 S HA 0.461 4.932 4.470 0.000 0.000 0.302 356 S C 0.971 175.588 174.600 0.029 0.000 1.096 356 S CA -0.679 57.567 58.200 0.076 0.000 0.953 356 S CB 1.156 64.466 63.200 0.184 0.000 1.107 356 S HN 0.128 nan 8.310 nan 0.000 0.503 357 I N 1.214 121.774 120.570 -0.017 0.000 2.546 357 I HA 0.014 4.184 4.170 0.000 0.000 0.255 357 I C 0.559 176.535 176.117 -0.235 0.000 1.163 357 I CA 1.070 62.274 61.300 -0.159 0.000 1.457 357 I CB 0.116 37.962 38.000 -0.256 0.000 1.092 357 I HN 0.749 nan 8.210 nan 0.000 0.434 358 W N 0.832 122.177 121.300 0.076 0.000 3.256 358 W HA 0.117 4.777 4.660 0.000 0.000 0.269 358 W C 1.143 177.681 176.519 0.032 0.000 1.310 358 W CA -0.315 57.094 57.345 0.108 0.000 1.673 358 W CB -0.047 29.513 29.460 0.167 0.000 1.115 358 W HN 0.073 nan 8.180 nan 0.000 0.686 359 S N 2.117 117.909 115.700 0.152 0.000 2.508 359 S HA 0.753 5.224 4.470 0.000 0.000 0.284 359 S C -0.129 174.392 174.600 -0.131 0.000 1.192 359 S CA -0.925 57.295 58.200 0.034 0.000 1.070 359 S CB 1.374 64.611 63.200 0.061 0.000 1.004 359 S HN 0.194 nan 8.310 nan 0.000 0.493 360 R N 0.562 120.914 120.500 -0.246 0.000 2.739 360 R HA 0.604 4.944 4.340 0.000 0.000 0.271 360 R C -3.474 172.716 176.300 -0.184 0.000 1.010 360 R CA -2.063 53.862 56.100 -0.291 0.000 0.897 360 R CB -0.279 29.682 30.300 -0.565 0.000 1.236 360 R HN 0.337 nan 8.270 nan 0.000 0.466 361 P HA 0.316 nan 4.420 nan 0.000 0.272 361 P C -1.222 176.039 177.300 -0.065 0.000 1.240 361 P CA -0.302 62.738 63.100 -0.100 0.000 0.791 361 P CB 0.728 32.397 31.700 -0.051 0.000 0.978 362 A N 1.218 124.019 122.820 -0.032 0.000 2.520 362 A HA 0.708 5.028 4.320 0.000 0.000 0.298 362 A C -1.300 176.341 177.584 0.095 0.000 1.051 362 A CA -0.485 51.575 52.037 0.039 0.000 0.690 362 A CB 1.005 20.010 19.000 0.009 0.000 1.281 362 A HN 0.416 nan 8.150 nan 0.000 0.402 363 I N 2.287 122.970 120.570 0.188 0.000 2.439 363 I HA 0.368 4.539 4.170 0.000 0.000 0.283 363 I C -0.164 176.161 176.117 0.346 0.000 1.023 363 I CA -0.391 61.036 61.300 0.212 0.000 1.100 363 I CB 1.766 39.854 38.000 0.147 0.000 1.238 363 I HN 0.733 nan 8.210 nan 0.000 0.445 364 R N 5.017 125.705 120.500 0.315 0.000 2.668 364 R HA 0.804 5.145 4.340 0.000 0.000 0.279 364 R C -1.118 175.453 176.300 0.452 0.000 0.976 364 R CA -0.988 55.346 56.100 0.390 0.000 0.978 364 R CB 2.499 33.002 30.300 0.339 0.000 1.133 364 R HN 0.233 nan 8.270 nan 0.000 0.484 365 V N 3.773 123.966 119.914 0.466 0.000 2.443 365 V HA 0.491 4.611 4.120 0.000 0.000 0.293 365 V C -0.983 175.340 176.094 0.382 0.000 1.021 365 V CA -0.562 61.964 62.300 0.376 0.000 0.848 365 V CB 0.950 32.978 31.823 0.343 0.000 0.998 365 V HN 0.713 nan 8.190 nan 0.000 0.424 366 F N 3.009 123.132 119.950 0.289 0.000 2.726 366 F HA 1.036 5.563 4.527 0.000 0.000 0.324 366 F C -0.413 175.603 175.800 0.360 0.000 1.140 366 F CA -1.414 56.757 58.000 0.285 0.000 0.964 366 F CB 1.818 40.979 39.000 0.267 0.000 1.399 366 F HN 0.562 nan 8.300 nan 0.000 0.491 367 A N 0.734 123.869 122.820 0.525 0.000 2.459 367 A HA 0.742 5.062 4.320 0.000 0.000 0.296 367 A C -1.288 176.689 177.584 0.655 0.000 1.039 367 A CA -0.571 51.791 52.037 0.541 0.000 0.698 367 A CB 1.302 20.529 19.000 0.379 0.000 1.261 367 A HN 0.865 nan 8.150 nan 0.000 0.405 368 T N 1.214 116.205 114.554 0.728 0.000 2.887 368 T HA 0.674 5.025 4.350 0.000 0.000 0.288 368 T C -1.450 173.641 174.700 0.651 0.000 1.021 368 T CA -0.242 62.235 62.100 0.629 0.000 1.000 368 T CB 1.323 70.561 68.868 0.616 0.000 1.034 368 T HN 0.745 nan 8.240 nan 0.000 0.467 369 Y N 1.000 121.533 120.300 0.387 0.000 2.433 369 Y HA 0.653 5.203 4.550 0.000 0.000 0.337 369 Y C -1.442 174.552 175.900 0.156 0.000 1.026 369 Y CA -0.800 57.475 58.100 0.292 0.000 1.037 369 Y CB 1.186 39.794 38.460 0.247 0.000 1.245 369 Y HN 0.925 nan 8.280 nan 0.000 0.443 370 A N 5.310 127.579 122.820 -0.919 0.000 2.515 370 A HA 0.746 5.066 4.320 0.000 0.000 0.298 370 A C -1.855 175.123 177.584 -1.010 0.000 1.059 370 A CA -0.953 50.615 52.037 -0.783 0.000 0.698 370 A CB 1.683 20.376 19.000 -0.513 0.000 1.289 370 A HN 0.721 nan 8.150 nan 0.000 0.404 371 K N 1.377 121.275 120.400 -0.838 0.000 2.541 371 K HA 0.640 4.960 4.320 0.000 0.000 0.250 371 K C -1.264 175.037 176.600 -0.498 0.000 0.950 371 K CA -0.370 55.425 56.287 -0.819 0.000 0.805 371 K CB 0.903 32.977 32.500 -0.710 0.000 1.166 371 K HN 0.939 nan 8.250 nan 0.000 0.430 372 W N 1.622 122.742 121.300 -0.300 0.000 2.929 372 W HA 0.684 5.344 4.660 0.000 0.000 0.345 372 W C -1.258 175.201 176.519 -0.099 0.000 1.151 372 W CA -0.899 56.340 57.345 -0.177 0.000 1.111 372 W CB 1.114 30.485 29.460 -0.149 0.000 1.449 372 W HN 0.605 nan 8.180 nan 0.000 0.572 373 D N 0.541 121.019 120.400 0.130 0.000 2.337 373 D HA 0.158 4.798 4.640 0.000 0.000 0.238 373 D C -1.323 175.059 176.300 0.137 0.000 1.331 373 D CA -0.230 53.817 54.000 0.078 0.000 0.967 373 D CB 0.698 41.516 40.800 0.031 0.000 1.382 373 D HN 0.457 nan 8.370 nan 0.000 0.549 374 E N 2.247 122.550 120.200 0.171 0.000 2.197 374 E HA 0.326 4.676 4.350 0.000 0.000 0.281 374 E C 0.160 176.804 176.600 0.073 0.000 0.995 374 E CA -0.563 55.872 56.400 0.058 0.000 0.808 374 E CB 2.106 31.794 29.700 -0.021 0.000 1.093 374 E HN 0.276 nan 8.360 nan 0.000 0.394 375 K N 2.849 123.304 120.400 0.092 0.000 2.455 375 K HA 0.147 4.467 4.320 0.000 0.000 0.206 375 K C -0.595 176.185 176.600 0.300 0.000 1.027 375 K CA -0.229 56.166 56.287 0.182 0.000 1.113 375 K CB 0.589 33.201 32.500 0.186 0.000 0.850 375 K HN 0.528 nan 8.250 nan 0.000 0.503 376 W N -1.278 120.041 121.300 0.032 0.000 2.982 376 W HA 0.595 5.255 4.660 0.000 0.000 0.344 376 W C -1.210 175.294 176.519 -0.026 0.000 1.215 376 W CA -0.980 56.349 57.345 -0.027 0.000 1.182 376 W CB 0.345 29.741 29.460 -0.108 0.000 1.437 376 W HN -0.060 nan 8.180 nan 0.000 0.570 377 G N 0.120 109.134 108.800 0.357 0.000 2.600 377 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 377 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 377 G C -2.841 172.123 174.900 0.107 0.000 1.408 377 G CA -1.012 44.176 45.100 0.147 0.000 0.782 377 G HN 0.466 nan 8.290 nan 0.000 0.482 378 Y N 0.063 120.451 120.300 0.146 0.000 2.334 378 Y HA 0.450 5.000 4.550 0.000 0.000 0.328 378 Y C -0.075 175.713 175.900 -0.187 0.000 1.130 378 Y CA -0.356 57.693 58.100 -0.085 0.000 1.163 378 Y CB 1.957 40.341 38.460 -0.127 0.000 1.207 378 Y HN 0.393 nan 8.280 nan 0.000 0.471 379 D N 2.052 122.259 120.400 -0.320 0.000 2.441 379 D HA 0.108 4.749 4.640 0.000 0.000 0.221 379 D C -0.822 175.229 176.300 -0.415 0.000 1.156 379 D CA 0.020 53.901 54.000 -0.198 0.000 0.896 379 D CB 0.025 40.627 40.800 -0.330 0.000 1.028 379 D HN 0.425 nan 8.370 nan 0.000 0.509 380 Y N 1.284 121.603 120.300 0.031 0.000 2.636 380 Y HA 0.117 4.667 4.550 0.000 0.000 0.260 380 Y C 1.047 177.084 175.900 0.229 0.000 1.177 380 Y CA -0.401 57.623 58.100 -0.126 0.000 1.209 380 Y CB 0.084 38.492 38.460 -0.086 0.000 1.166 380 Y HN 0.226 nan 8.280 nan 0.000 0.531 381 T N -1.909 112.865 114.554 0.368 0.000 2.913 381 T HA 0.576 4.926 4.350 0.000 0.000 0.297 381 T C 1.012 175.922 174.700 0.349 0.000 1.029 381 T CA 0.269 62.567 62.100 0.330 0.000 1.104 381 T CB 1.352 70.397 68.868 0.294 0.000 0.964 381 T HN 0.648 nan 8.240 nan 0.000 0.532 382 G N 2.105 111.054 108.800 0.249 0.000 2.488 382 G HA2 -0.177 3.784 3.960 0.000 0.000 0.237 382 G HA3 -0.177 3.784 3.960 0.000 0.000 0.237 382 G C -0.516 174.441 174.900 0.096 0.000 1.209 382 G CA -0.063 45.138 45.100 0.169 0.000 0.929 382 G HN 1.181 nan 8.290 nan 0.000 0.578 383 N N -0.194 118.465 118.700 -0.069 0.000 2.284 383 N HA 0.519 5.259 4.740 0.000 0.000 0.289 383 N C 1.182 176.323 175.510 -0.615 0.000 1.179 383 N CA 0.211 53.078 53.050 -0.305 0.000 0.774 383 N CB 1.705 40.120 38.487 -0.120 0.000 1.548 383 N HN 1.295 nan 8.380 nan 0.000 0.473 384 A N 1.319 123.583 122.820 -0.927 0.000 2.076 384 A HA -0.174 4.146 4.320 0.000 0.000 0.220 384 A C 1.413 178.765 177.584 -0.386 0.000 1.160 384 A CA 1.803 53.367 52.037 -0.789 0.000 0.653 384 A CB -0.325 18.359 19.000 -0.527 0.000 0.801 384 A HN 0.812 nan 8.150 nan 0.000 0.455 385 D N -1.010 119.115 120.400 -0.458 0.000 2.269 385 D HA -0.040 4.600 4.640 0.000 0.000 0.220 385 D C 1.843 177.999 176.300 -0.240 0.000 0.962 385 D CA 0.741 54.487 54.000 -0.423 0.000 0.884 385 D CB -0.125 40.126 40.800 -0.914 0.000 1.023 385 D HN 0.259 nan 8.370 nan 0.000 0.484 386 N N 0.692 119.272 118.700 -0.200 0.000 2.013 386 N HA -0.134 4.607 4.740 0.000 0.000 0.195 386 N C 0.591 176.074 175.510 -0.046 0.000 1.051 386 N CA 0.761 53.758 53.050 -0.088 0.000 0.851 386 N CB -0.681 37.783 38.487 -0.038 0.000 1.044 386 N HN 0.160 nan 8.380 nan 0.000 0.422 387 N N 0.588 119.270 118.700 -0.030 0.000 2.488 387 N HA 0.202 4.942 4.740 0.000 0.000 0.274 387 N C 0.054 175.586 175.510 0.037 0.000 1.111 387 N CA 0.018 53.099 53.050 0.052 0.000 0.974 387 N CB 1.431 40.027 38.487 0.183 0.000 1.089 387 N HN 0.141 nan 8.380 nan 0.000 0.465 388 A N 3.456 126.304 122.820 0.047 0.000 2.115 388 A HA 0.095 4.416 4.320 0.000 0.000 0.211 388 A C 1.207 178.809 177.584 0.031 0.000 1.169 388 A CA 0.293 52.347 52.037 0.027 0.000 0.787 388 A CB 0.036 19.047 19.000 0.018 0.000 0.858 388 A HN 0.636 nan 8.150 nan 0.000 0.474 389 N N -0.592 118.131 118.700 0.039 0.000 2.313 389 N HA 0.169 4.909 4.740 0.000 0.000 0.207 389 N C -0.446 175.025 175.510 -0.065 0.000 1.141 389 N CA -0.375 52.654 53.050 -0.035 0.000 0.830 389 N CB -0.505 37.943 38.487 -0.064 0.000 1.008 389 N HN 0.380 nan 8.380 nan 0.000 0.481 390 F N 1.082 120.943 119.950 -0.149 0.000 2.590 390 F HA 0.218 4.746 4.527 0.000 0.000 0.389 390 F C 1.566 177.205 175.800 -0.268 0.000 1.049 390 F CA 0.708 58.577 58.000 -0.220 0.000 1.199 390 F CB 0.038 38.862 39.000 -0.293 0.000 1.058 390 F HN 0.287 nan 8.300 nan 0.000 0.556 391 G N 3.897 112.073 108.800 -1.040 0.000 2.147 391 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 391 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 391 G C 0.106 174.818 174.900 -0.314 0.000 1.005 391 G CA -0.061 44.520 45.100 -0.866 0.000 0.713 391 G HN 0.574 nan 8.290 nan 0.000 0.515 392 K N -0.022 120.191 120.400 -0.312 0.000 2.156 392 K HA 0.747 5.067 4.320 0.000 0.000 0.250 392 K C 0.568 176.957 176.600 -0.352 0.000 0.955 392 K CA -0.109 56.041 56.287 -0.229 0.000 0.855 392 K CB 1.897 34.243 32.500 -0.256 0.000 1.101 392 K HN 0.585 nan 8.250 nan 0.000 0.434 393 A N 1.385 123.947 122.820 -0.429 0.000 2.477 393 A HA 0.353 4.673 4.320 0.000 0.000 0.246 393 A C -0.308 176.942 177.584 -0.558 0.000 1.078 393 A CA -0.110 51.549 52.037 -0.630 0.000 0.770 393 A CB 0.351 18.825 19.000 -0.876 0.000 1.011 393 A HN 0.384 nan 8.150 nan 0.000 0.494 394 V N 4.757 124.371 119.914 -0.500 0.000 3.012 394 V HA 0.482 4.602 4.120 0.000 0.000 0.307 394 V C -2.325 173.576 176.094 -0.321 0.000 1.166 394 V CA -1.484 60.422 62.300 -0.657 0.000 0.974 394 V CB 2.750 33.874 31.823 -1.166 0.000 1.040 394 V HN 0.897 nan 8.190 nan 0.000 0.428 395 P HA 0.119 nan 4.420 nan 0.000 0.271 395 P C 0.489 177.927 177.300 0.229 0.000 1.244 395 P CA 0.214 63.360 63.100 0.077 0.000 0.793 395 P CB 0.836 32.591 31.700 0.091 0.000 0.984 396 A N 1.263 124.242 122.820 0.265 0.000 2.076 396 A HA -0.188 4.133 4.320 0.000 0.000 0.220 396 A C 1.003 178.790 177.584 0.340 0.000 1.160 396 A CA 2.136 54.354 52.037 0.302 0.000 0.653 396 A CB -1.141 17.983 19.000 0.207 0.000 0.801 396 A HN 0.665 nan 8.150 nan 0.000 0.455 397 D N -3.233 117.363 120.400 0.326 0.000 2.540 397 D HA 0.128 4.768 4.640 0.000 0.000 0.229 397 D C 0.179 176.681 176.300 0.337 0.000 1.250 397 D CA -0.737 53.432 54.000 0.281 0.000 0.817 397 D CB -1.002 39.898 40.800 0.166 0.000 1.060 397 D HN 0.160 nan 8.370 nan 0.000 0.508 398 F N 3.143 123.236 119.950 0.238 0.000 2.460 398 F HA -0.004 4.523 4.527 0.000 0.000 0.413 398 F C 0.778 176.711 175.800 0.220 0.000 0.967 398 F CA 0.368 58.451 58.000 0.138 0.000 1.122 398 F CB -0.078 38.874 39.000 -0.080 0.000 0.927 398 F HN 0.024 nan 8.300 nan 0.000 0.527 399 N N 4.491 122.955 118.700 -0.393 0.000 2.738 399 N HA -0.203 4.538 4.740 0.000 0.000 0.249 399 N C 1.106 176.570 175.510 -0.078 0.000 1.047 399 N CA 1.099 53.941 53.050 -0.347 0.000 0.707 399 N CB -1.282 36.857 38.487 -0.581 0.000 0.937 399 N HN 1.297 nan 8.380 nan 0.000 0.545 400 G N -2.127 106.671 108.800 -0.004 0.000 2.270 400 G HA2 -0.338 3.622 3.960 0.000 0.000 0.268 400 G HA3 -0.338 3.622 3.960 0.000 0.000 0.268 400 G C 0.824 175.750 174.900 0.043 0.000 0.982 400 G CA 1.410 46.523 45.100 0.023 0.000 0.628 400 G HN 0.887 nan 8.290 nan 0.000 0.544 401 G N -0.506 108.343 108.800 0.082 0.000 2.504 401 G HA2 0.673 4.633 3.960 0.000 0.000 0.257 401 G HA3 0.673 4.633 3.960 0.000 0.000 0.257 401 G C 0.250 175.131 174.900 -0.031 0.000 1.451 401 G CA 1.000 46.102 45.100 0.004 0.000 1.059 401 G HN 1.881 nan 8.290 nan 0.000 0.550 402 S N -1.582 113.908 115.700 -0.350 0.000 2.562 402 S HA 0.644 5.115 4.470 0.000 0.000 0.274 402 S C -1.443 172.828 174.600 -0.548 0.000 1.160 402 S CA -0.845 57.224 58.200 -0.218 0.000 0.933 402 S CB 1.110 64.263 63.200 -0.078 0.000 1.100 402 S HN 0.391 nan 8.310 nan 0.000 0.468 403 F N 1.543 121.554 119.950 0.101 0.000 2.546 403 F HA 0.936 5.463 4.527 0.000 0.000 0.320 403 F C 1.085 176.915 175.800 0.050 0.000 1.076 403 F CA 0.428 58.477 58.000 0.082 0.000 0.928 403 F CB 1.882 40.935 39.000 0.089 0.000 1.189 403 F HN 1.343 nan 8.300 nan 0.000 0.465 404 G N 1.685 110.576 108.800 0.151 0.000 2.712 404 G HA2 -0.186 3.775 3.960 0.000 0.000 0.683 404 G HA3 -0.186 3.775 3.960 0.000 0.000 0.683 404 G C -0.038 174.874 174.900 0.019 0.000 1.320 404 G CA -0.874 44.244 45.100 0.030 0.000 0.847 404 G HN 0.755 nan 8.290 nan 0.000 0.553 405 R N 0.421 120.910 120.500 -0.020 0.000 2.299 405 R HA 0.408 4.748 4.340 0.000 0.000 0.197 405 R C 1.909 178.358 176.300 0.248 0.000 0.971 405 R CA 2.109 58.212 56.100 0.004 0.000 1.030 405 R CB -0.418 29.705 30.300 -0.295 0.000 0.932 405 R HN 2.302 nan 8.270 nan 0.000 0.477 406 G N 0.694 109.626 108.800 0.221 0.000 2.527 406 G HA2 -0.287 3.674 3.960 0.000 0.000 0.227 406 G HA3 -0.287 3.674 3.960 0.000 0.000 0.227 406 G C -1.119 173.920 174.900 0.232 0.000 1.291 406 G CA -0.046 45.189 45.100 0.225 0.000 0.904 406 G HN 0.335 nan 8.290 nan 0.000 0.577 407 D N -0.261 120.179 120.400 0.067 0.000 2.363 407 D HA 0.652 5.293 4.640 0.000 0.000 0.258 407 D C 0.053 176.153 176.300 -0.334 0.000 1.259 407 D CA 0.748 54.660 54.000 -0.146 0.000 0.921 407 D CB 0.847 41.610 40.800 -0.060 0.000 1.201 407 D HN 0.636 nan 8.370 nan 0.000 0.524 408 S N 2.185 117.389 115.700 -0.826 0.000 3.132 408 S HA 0.713 5.184 4.470 0.000 0.000 0.322 408 S C -1.496 172.327 174.600 -1.295 0.000 1.124 408 S CA -0.473 57.249 58.200 -0.796 0.000 0.906 408 S CB 1.306 64.311 63.200 -0.326 0.000 1.349 408 S HN 0.350 nan 8.310 nan 0.000 0.686 409 D N -0.114 119.754 120.400 -0.886 0.000 2.626 409 D HA 0.799 5.439 4.640 0.000 0.000 0.278 409 D C -1.613 174.521 176.300 -0.276 0.000 1.211 409 D CA 0.051 53.657 54.000 -0.656 0.000 0.903 409 D CB 2.034 42.705 40.800 -0.215 0.000 1.408 409 D HN 0.407 nan 8.370 nan 0.000 0.454 410 E N -0.289 119.812 120.200 -0.165 0.000 2.374 410 E HA 0.421 4.772 4.350 0.000 0.000 0.281 410 E C -1.859 174.885 176.600 0.240 0.000 1.170 410 E CA -0.780 55.682 56.400 0.103 0.000 0.919 410 E CB 0.480 30.281 29.700 0.169 0.000 1.218 410 E HN 0.408 nan 8.360 nan 0.000 0.425 411 W N 2.179 123.626 121.300 0.244 0.000 3.274 411 W HA 0.768 5.428 4.660 0.000 0.000 0.327 411 W C -1.235 175.537 176.519 0.421 0.000 1.172 411 W CA -0.431 57.134 57.345 0.367 0.000 1.217 411 W CB 0.518 30.232 29.460 0.423 0.000 1.376 411 W HN 0.693 nan 8.180 nan 0.000 0.507 412 T N 0.238 115.092 114.554 0.499 0.000 2.888 412 T HA 0.912 5.262 4.350 0.000 0.000 0.288 412 T C -1.017 173.980 174.700 0.495 0.000 1.063 412 T CA -0.601 61.642 62.100 0.238 0.000 1.010 412 T CB 2.601 71.620 68.868 0.251 0.000 1.214 412 T HN 0.898 nan 8.240 nan 0.000 0.533 413 F N -2.487 117.585 119.950 0.203 0.000 2.744 413 F HA 0.858 5.385 4.527 0.000 0.000 0.311 413 F C -0.314 175.320 175.800 -0.277 0.000 1.144 413 F CA -0.421 57.499 58.000 -0.133 0.000 0.938 413 F CB 1.124 40.160 39.000 0.060 0.000 1.292 413 F HN 1.146 nan 8.300 nan 0.000 0.444 414 G N 0.066 108.441 108.800 -0.708 0.000 2.356 414 G HA2 0.721 4.681 3.960 0.000 0.000 0.281 414 G HA3 0.721 4.681 3.960 0.000 0.000 0.281 414 G C -2.305 172.554 174.900 -0.068 0.000 1.246 414 G CA -0.252 44.793 45.100 -0.093 0.000 0.889 414 G HN 1.614 nan 8.290 nan 0.000 0.486 415 A N -0.686 122.307 122.820 0.288 0.000 2.386 415 A HA 0.920 5.240 4.320 0.000 0.000 0.311 415 A C -0.459 177.347 177.584 0.370 0.000 1.068 415 A CA -0.095 52.147 52.037 0.342 0.000 0.743 415 A CB 2.024 21.172 19.000 0.247 0.000 1.258 415 A HN 1.115 nan 8.150 nan 0.000 0.429 416 Q N 1.235 121.241 119.800 0.344 0.000 2.511 416 Q HA 0.680 5.020 4.340 0.000 0.000 0.289 416 Q C -1.734 174.369 176.000 0.171 0.000 1.021 416 Q CA -0.824 55.120 55.803 0.235 0.000 0.785 416 Q CB 1.944 30.812 28.738 0.216 0.000 1.472 416 Q HN 0.866 nan 8.270 nan 0.000 0.411 417 M N 2.240 121.910 119.600 0.117 0.000 2.530 417 M HA 0.585 5.065 4.480 0.000 0.000 0.307 417 M C -2.025 174.311 176.300 0.060 0.000 1.161 417 M CA -0.156 55.190 55.300 0.077 0.000 0.903 417 M CB 2.024 34.653 32.600 0.047 0.000 1.711 417 M HN 0.893 nan 8.290 nan 0.000 0.451 418 E N 4.100 124.310 120.200 0.017 0.000 2.343 418 E HA 0.729 5.080 4.350 0.000 0.000 0.278 418 E C -2.107 174.407 176.600 -0.144 0.000 0.910 418 E CA -0.662 55.720 56.400 -0.030 0.000 0.757 418 E CB 2.735 32.458 29.700 0.039 0.000 1.218 418 E HN 0.874 nan 8.360 nan 0.000 0.435 419 I N 3.862 124.295 120.570 -0.228 0.000 2.735 419 I HA 0.384 4.554 4.170 0.000 0.000 0.287 419 I C -2.089 174.036 176.117 0.013 0.000 1.452 419 I CA -0.617 60.576 61.300 -0.178 0.000 1.061 419 I CB 0.789 38.761 38.000 -0.047 0.000 1.383 419 I HN 0.667 nan 8.210 nan 0.000 0.425 420 W N 6.761 128.094 121.300 0.055 0.000 2.551 420 W HA 0.841 5.501 4.660 0.000 0.000 0.330 420 W C -1.199 175.456 176.519 0.227 0.000 1.063 420 W CA -0.590 56.809 57.345 0.091 0.000 1.222 420 W CB 0.230 29.735 29.460 0.074 0.000 1.349 420 W HN 0.652 nan 8.180 nan 0.000 0.536 421 W N 0.000 121.427 121.300 0.211 0.000 2.388 421 W HA 0.000 4.660 4.660 0.000 0.000 0.303 421 W CA 0.000 57.431 57.345 0.143 0.000 1.226 421 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 421 W HN 0.000 nan 8.180 nan 0.000 0.535