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_B 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 3.949 124.427 120.400 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 0.122 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 3.177 122.971 119.950 -0.260 0.000 2.579 3 F HA 0.350 4.877 4.527 0.000 0.000 0.325 3 F C -1.266 174.359 175.800 -0.292 0.000 1.162 3 F CA -0.371 57.560 58.000 -0.114 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 2.853 121.734 119.070 -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 -1.560 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 -0.551 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 -2.405 171.878 174.900 -1.028 0.000 1.241 5 G CA -0.488 43.599 45.100 -1.689 0.000 0.887 5 G HN 0.502 nan 8.290 nan 0.000 0.484 6 Y N -0.078 119.960 120.300 -0.437 0.000 2.552 6 Y HA 0.779 5.329 4.550 0.000 0.000 0.337 6 Y C -0.879 175.220 175.900 0.332 0.000 1.094 6 Y CA -0.316 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 4.952 127.749 122.820 -0.038 0.000 2.594 7 A HA 0.825 5.145 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 20.761 19.000 0.249 0.000 1.278 7 A HN 1.039 nan 8.150 nan 0.000 0.408 8 R N 0.077 120.744 120.500 0.279 0.000 2.651 8 R HA 0.902 5.242 4.340 0.000 0.000 0.278 8 R C -1.019 175.391 176.300 0.184 0.000 1.010 8 R CA -0.210 56.026 56.100 0.227 0.000 0.896 8 R CB 1.960 32.486 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 1.779 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 1.537 110.374 108.800 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 1.227 nan 8.290 nan 0.000 0.480 11 I N -0.342 120.231 120.570 0.004 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 5.768 114.264 108.800 -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 -0.514 44.335 45.100 -0.417 0.000 0.822 12 G HN 0.540 nan 8.290 nan 0.000 0.482 13 W N 0.116 121.127 121.300 -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 -0.611 0.000 1.209 13 W CB 2.580 31.525 29.460 -0.859 0.000 1.420 13 W HN 0.431 nan 8.180 nan 0.000 0.516 14 T N 1.407 115.815 114.554 -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 70.509 68.868 -0.112 0.000 0.932 14 T HN 0.619 nan 8.240 nan 0.000 0.469 15 G N 2.456 110.817 108.800 -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 -0.215 115.379 115.700 -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 1.310 59.508 58.200 -0.003 0.000 0.981 16 S CB -0.192 63.032 63.200 0.040 0.000 0.818 16 S HN 1.641 nan 8.310 nan 0.000 0.472 17 G N -1.639 107.149 108.800 -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 0.033 174.934 174.900 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 0.313 109.127 108.800 0.025 0.000 2.752 18 G HA2 0.241 4.201 3.960 0.000 0.000 0.234 18 G HA3 0.241 4.201 3.960 0.000 0.000 0.234 18 G C 0.421 175.289 174.900 -0.053 0.000 1.367 18 G CA 0.812 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 0.057 120.194 120.200 -0.106 0.000 2.461 19 E HA 0.286 4.636 4.350 0.000 0.000 0.263 19 E C 0.921 177.412 176.600 -0.181 0.000 1.143 19 E CA 0.562 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 0.949 120.616 119.800 -0.222 0.000 2.354 20 Q HA 0.130 4.470 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 -0.272 55.429 55.803 -0.170 0.000 0.885 20 Q CB 0.970 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 0.837 120.520 119.800 -0.195 0.000 2.351 21 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 21 Q C -1.262 174.323 176.000 -0.691 0.000 1.077 21 Q CA -0.997 54.603 55.803 -0.339 0.000 0.843 21 Q CB 2.393 30.980 28.738 -0.252 0.000 1.367 21 Q HN 0.730 nan 8.270 nan 0.000 0.449 22 c N 1.101 119.268 118.600 -0.721 0.000 2.454 22 c HA 0.664 5.234 4.570 0.000 0.000 0.336 22 c C -1.097 172.408 174.090 -0.975 0.000 1.189 22 c CA -0.622 55.222 56.329 -0.807 0.000 1.877 22 c CB 0.199 42.485 42.510 -0.373 0.000 2.348 22 c HN 0.629 nan 8.230 nan 0.000 0.508 23 F N 1.990 121.889 119.950 -0.086 0.000 2.460 23 F HA 0.584 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 0.867 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 -0.954 174.955 176.000 -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 -0.253 174.298 174.700 -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 4.107 118.484 114.554 -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 62.737 62.100 -0.334 0.000 1.201 26 T CB -0.026 68.604 68.868 -0.398 0.000 0.906 26 T HN 0.949 nan 8.240 nan 0.000 0.528 27 G N 2.455 111.112 108.800 -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 0.396 122.832 122.820 -0.641 0.000 2.351 28 A HA 0.668 4.988 4.320 0.000 0.000 0.257 28 A C 0.877 177.871 177.584 -0.983 0.000 1.087 28 A CA 0.555 51.812 52.037 -1.299 0.000 0.798 28 A CB 0.304 18.838 19.000 -0.776 0.000 1.033 28 A HN 0.457 nan 8.150 nan 0.000 0.488 29 Q N 0.595 119.587 119.800 -1.346 0.000 2.211 29 Q HA 0.249 4.590 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 -0.117 28.495 28.738 -0.210 0.000 1.101 29 Q HN 0.797 nan 8.270 nan 0.000 0.468 30 S N 0.013 115.637 115.700 -0.128 0.000 2.615 30 S HA 0.585 5.056 4.470 0.000 0.000 0.268 30 S C -1.455 173.116 174.600 -0.049 0.000 1.146 30 S CA -1.161 57.038 58.200 -0.001 0.000 0.818 30 S CB 1.587 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 -0.245 120.105 120.400 -0.084 0.000 2.443 31 K HA 0.617 4.938 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 2.036 122.395 120.300 0.098 0.000 2.613 32 Y HA 0.151 4.702 4.550 0.000 0.000 0.354 32 Y C 1.755 177.700 175.900 0.076 0.000 1.063 32 Y CA -0.203 57.957 58.100 0.100 0.000 1.384 32 Y CB 0.743 39.283 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 4.093 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 1.412 57.550 56.100 0.064 0.000 0.944 33 R CB -0.359 29.955 30.300 0.023 0.000 0.910 33 R HN 0.592 nan 8.270 nan 0.000 0.440 34 L N 1.282 122.564 121.223 0.100 0.000 2.584 34 L HA -0.050 4.290 4.340 0.000 0.000 0.272 34 L C 0.684 177.508 176.870 -0.078 0.000 1.195 34 L CA 0.996 55.856 54.840 0.033 0.000 0.920 34 L CB 0.334 42.451 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 0.344 175.074 174.900 -0.283 0.000 1.022 35 G CA 0.822 45.389 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 -0.497 174.960 175.510 -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 39.168 38.487 0.056 0.000 1.408 36 N HN 0.574 nan 8.380 nan 0.000 0.490 37 E N -0.329 119.814 120.200 -0.095 0.000 2.210 37 E HA 0.402 4.752 4.350 0.000 0.000 0.266 37 E C -0.580 175.988 176.600 -0.054 0.000 0.883 37 E CA -0.626 55.738 56.400 -0.059 0.000 0.761 37 E CB 1.605 31.299 29.700 -0.009 0.000 1.156 37 E HN 0.169 nan 8.360 nan 0.000 0.412 38 c N 3.219 121.781 118.600 -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 -1.449 40.995 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 0.481 4.832 4.350 0.000 0.000 0.276 39 E C -0.788 175.875 176.600 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 1.264 115.893 114.554 0.124 0.000 2.788 40 T HA 0.376 4.726 4.350 0.000 0.000 0.296 40 T C -1.656 173.184 174.700 0.234 0.000 1.009 40 T CA -0.391 61.799 62.100 0.150 0.000 0.949 40 T CB -0.176 68.745 68.868 0.088 0.000 0.946 40 T HN 0.359 nan 8.240 nan 0.000 0.453 41 Y N 2.722 123.120 120.300 0.162 0.000 2.468 41 Y HA 0.723 5.273 4.550 0.001 0.000 0.342 41 Y C -0.798 175.271 175.900 0.281 0.000 1.021 41 Y CA -1.252 56.959 58.100 0.186 0.000 1.079 41 Y CB 1.393 39.942 38.460 0.148 0.000 1.226 41 Y HN 0.689 nan 8.280 nan 0.000 0.460 42 A N 4.836 127.328 122.820 -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 1.075 20.100 19.000 0.041 0.000 1.285 42 A HN 0.746 nan 8.150 nan 0.000 0.396 43 E N 2.199 122.368 120.200 -0.053 0.000 2.145 43 E HA 0.526 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 3.715 125.018 121.223 0.134 0.000 2.295 44 L HA 0.418 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 54.326 54.840 0.219 0.000 0.841 44 L CB 0.718 42.993 42.059 0.360 0.000 1.218 44 L HN 0.305 nan 8.230 nan 0.000 0.424 45 K N 4.496 124.909 120.400 0.021 0.000 2.130 45 K HA 0.691 5.012 4.320 0.000 0.000 0.268 45 K C -0.806 175.881 176.600 0.144 0.000 0.983 45 K CA -0.538 55.741 56.287 -0.014 0.000 0.893 45 K CB 2.114 34.541 32.500 -0.122 0.000 1.066 45 K HN 0.464 nan 8.250 nan 0.000 0.450 46 L N 2.483 123.742 121.223 0.060 0.000 2.529 46 L HA 0.366 4.706 4.340 0.000 0.000 0.260 46 L C -0.149 176.686 176.870 -0.058 0.000 0.997 46 L CA -0.608 54.283 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 -1.448 173.420 174.900 -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 -1.066 118.554 119.800 -0.299 0.000 2.616 48 Q HA 0.175 4.515 4.340 0.000 0.000 0.254 48 Q C -1.701 174.290 176.000 -0.015 0.000 0.975 48 Q CA -0.558 55.255 55.803 0.015 0.000 0.976 48 Q CB 1.604 30.405 28.738 0.105 0.000 1.594 48 Q HN 0.611 nan 8.270 nan 0.000 0.425 49 E N 2.860 123.289 120.200 0.381 0.000 2.070 49 E HA 0.204 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 0.021 56.703 56.400 0.471 0.000 0.876 49 E CB 0.793 30.740 29.700 0.412 0.000 1.055 49 E HN 0.526 nan 8.360 nan 0.000 0.401 50 V N 2.580 122.658 119.914 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 0.008 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 1.126 30.715 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 -0.077 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 -0.251 0.000 0.794 52 K CB 2.162 34.620 32.500 -0.069 0.000 1.241 52 K HN 0.612 nan 8.250 nan 0.000 0.428 53 E N 2.559 122.333 120.200 -0.709 0.000 2.768 53 E HA 0.227 4.577 4.350 0.000 0.000 0.290 53 E C -0.130 176.320 176.600 -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 -0.782 0.000 1.501 53 E HN 1.007 nan 8.360 nan 0.000 0.384 54 G N 3.402 112.100 108.800 -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 45.549 45.100 -0.090 0.000 0.958 54 G HN 0.500 nan 8.290 nan 0.000 0.543 55 D N 1.626 122.006 120.400 -0.034 0.000 2.249 55 D HA 0.172 4.813 4.640 0.000 0.000 0.205 55 D C 1.194 177.496 176.300 0.002 0.000 0.962 55 D CA 0.872 54.862 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 0.681 121.099 120.400 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 33.749 32.500 0.273 0.000 0.984 56 K HN -0.017 nan 8.250 nan 0.000 0.473 57 S N 1.674 117.487 115.700 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 64.010 63.200 0.186 0.000 1.119 57 S HN 0.337 nan 8.310 nan 0.000 0.465 58 F N 1.769 121.924 119.950 0.342 0.000 2.460 58 F HA 0.544 5.072 4.527 0.000 0.000 0.341 58 F C -0.725 175.245 175.800 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 4.444 124.932 120.300 0.315 0.000 2.360 59 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 59 Y C -1.442 174.634 175.900 0.293 0.000 1.039 59 Y CA -1.847 56.402 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 5.922 125.488 119.950 -0.641 0.000 2.444 60 F HA 0.492 5.020 4.527 0.000 0.000 0.342 60 F C -1.266 174.175 175.800 -0.598 0.000 1.121 60 F CA -0.797 56.953 58.000 -0.416 0.000 0.997 60 F CB 0.891 39.743 39.000 -0.246 0.000 1.130 60 F HN 0.516 nan 8.300 nan 0.000 0.454 61 D N 2.921 122.938 120.400 -0.639 0.000 2.575 61 D HA 0.594 5.234 4.640 0.000 0.000 0.236 61 D C -1.124 174.750 176.300 -0.709 0.000 1.075 61 D CA 0.037 53.680 54.000 -0.595 0.000 0.860 61 D CB 2.302 42.978 40.800 -0.206 0.000 1.475 61 D HN 0.684 nan 8.370 nan 0.000 0.474 62 T N -0.132 114.074 114.554 -0.581 0.000 2.883 62 T HA 0.611 4.961 4.350 0.000 0.000 0.301 62 T C -1.117 173.347 174.700 -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 0.591 119.019 118.700 -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 52.092 53.050 -0.368 0.000 0.888 63 N CB 2.160 40.309 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 61.691 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 5.050 127.802 122.820 -0.113 0.000 2.310 65 A HA 0.873 5.194 4.320 0.000 0.000 0.299 65 A C -1.333 176.098 177.584 -0.256 0.000 1.147 65 A CA -0.232 51.744 52.037 -0.102 0.000 0.818 65 A CB 0.568 19.569 19.000 0.002 0.000 1.096 65 A HN 0.717 nan 8.150 nan 0.000 0.495 66 Y N 0.295 120.525 120.300 -0.116 0.000 2.425 66 Y HA 0.616 5.166 4.550 0.000 0.000 0.344 66 Y C 0.379 176.268 175.900 -0.020 0.000 0.969 66 Y CA -0.441 57.631 58.100 -0.047 0.000 1.052 66 Y CB 2.601 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 3.154 118.982 115.700 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 0.024 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 0.483 123.321 122.820 0.030 0.000 2.251 69 A HA 0.189 4.509 4.320 0.000 0.000 0.209 69 A C 1.103 178.685 177.584 -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 18.099 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 56.982 55.803 -0.011 0.000 0.883 70 Q CB -1.819 26.914 28.738 -0.009 0.000 1.170 70 Q HN 0.513 nan 8.270 nan 0.000 0.443 71 Q N -0.144 119.642 119.800 -0.022 0.000 2.189 71 Q HA 0.369 4.709 4.340 0.000 0.000 0.223 71 Q C -0.190 175.805 176.000 -0.010 0.000 0.828 71 Q CA 0.280 56.063 55.803 -0.033 0.000 0.967 71 Q CB 0.892 29.611 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 52.809 53.050 0.036 0.000 0.874 72 N CB 1.742 40.266 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 0.139 176.506 176.300 0.111 0.000 0.988 73 D CA 0.819 54.868 54.000 0.082 0.000 0.904 73 D CB -0.110 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 4.846 124.973 120.200 -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 30.821 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 1.081 20.185 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 0.443 4.794 4.350 0.000 0.000 0.316 77 T C -2.093 172.620 174.700 0.022 0.000 1.503 77 T CA -0.727 61.398 62.100 0.041 0.000 1.019 77 T CB 1.217 70.124 68.868 0.064 0.000 1.415 77 T HN 0.505 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 5.111 4.640 0.000 0.000 0.227 78 D C -1.805 174.444 176.300 -0.085 0.000 1.091 78 D CA -0.925 53.057 54.000 -0.029 0.000 0.840 78 D CB 1.465 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 0.361 nan 4.420 nan 0.000 0.277 79 P C -1.142 176.048 177.300 -0.184 0.000 1.240 79 P CA -0.675 62.213 63.100 -0.353 0.000 0.798 79 P CB 1.211 32.528 31.700 -0.639 0.000 0.979 80 A N 2.450 125.177 122.820 -0.156 0.000 2.276 80 A HA 0.385 4.705 4.320 0.000 0.000 0.316 80 A C -0.743 176.853 177.584 0.020 0.000 1.229 80 A CA -0.562 51.455 52.037 -0.033 0.000 0.851 80 A CB -0.173 18.820 19.000 -0.010 0.000 1.165 80 A HN 0.507 nan 8.150 nan 0.000 0.513 81 F N 3.731 123.632 119.950 -0.082 0.000 2.515 81 F HA 0.302 4.830 4.527 0.000 0.000 0.353 81 F C 1.229 177.001 175.800 -0.047 0.000 1.213 81 F CA -0.690 57.268 58.000 -0.071 0.000 1.194 81 F CB 0.338 39.306 39.000 -0.054 0.000 1.488 81 F HN 0.742 nan 8.300 nan 0.000 0.619 82 R N 2.449 122.780 120.500 -0.281 0.000 2.153 82 R HA 0.038 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 0.823 56.798 56.100 -0.207 0.000 0.990 82 R CB -0.031 30.271 30.300 0.004 0.000 0.889 82 R HN 0.609 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 55.005 56.400 -0.531 0.000 0.765 83 E CB 2.184 31.573 29.700 -0.519 0.000 1.218 83 E HN 0.008 nan 8.360 nan 0.000 0.425 84 A N 3.039 125.665 122.820 -0.323 0.000 2.686 84 A HA 0.472 4.792 4.320 0.000 0.000 0.299 84 A C -1.379 176.229 177.584 0.039 0.000 1.151 84 A CA -0.625 51.328 52.037 -0.141 0.000 0.851 84 A CB -0.019 19.023 19.000 0.070 0.000 1.448 84 A HN 0.791 nan 8.150 nan 0.000 0.404 85 N N -0.482 118.242 118.700 0.040 0.000 2.571 85 N HA 0.755 5.495 4.740 0.000 0.000 0.273 85 N C -1.577 174.078 175.510 0.242 0.000 1.340 85 N CA -0.835 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 1.387 33.340 31.823 0.217 0.000 0.995 86 V HN 0.745 nan 8.190 nan 0.000 0.424 87 Q N 3.310 123.313 119.800 0.338 0.000 2.340 87 Q HA 0.724 5.064 4.340 0.000 0.000 0.268 87 Q C -0.068 176.087 176.000 0.258 0.000 1.031 87 Q CA -0.714 55.277 55.803 0.313 0.000 0.804 87 Q CB 2.616 31.499 28.738 0.242 0.000 1.286 87 Q HN 0.820 nan 8.270 nan 0.000 0.448 88 G N 2.850 111.733 108.800 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 -0.133 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 2.231 122.562 120.400 -0.116 0.000 2.118 89 K HA 0.318 4.638 4.320 0.000 0.000 0.267 89 K C 0.090 176.637 176.600 -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 0.599 119.259 118.700 -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 53.593 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 0.833 55.577 54.840 -0.159 0.000 0.816 91 L CB 0.014 41.924 42.059 -0.248 0.000 0.933 91 L HN 0.142 nan 8.230 nan 0.000 0.449 92 I N -0.243 120.212 120.570 -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 1.299 39.017 38.000 -0.470 0.000 1.336 92 I HN 0.098 nan 8.210 nan 0.000 0.467 93 E N 4.571 124.672 120.200 -0.164 0.000 2.055 93 E HA -0.299 4.052 4.350 0.000 0.000 0.209 93 E C 1.658 178.296 176.600 0.064 0.000 1.036 93 E CA 2.560 58.944 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 1.944 123.250 121.300 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 -0.795 28.672 29.460 0.011 0.000 1.150 94 W HN -0.117 nan 8.180 nan 0.000 0.494 95 L N 3.780 125.143 121.223 0.233 0.000 2.321 95 L HA 0.383 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 52.902 54.840 0.181 0.000 0.893 95 L CB 0.277 42.439 42.059 0.172 0.000 1.272 95 L HN -0.273 nan 8.230 nan 0.000 0.435 96 P HA 0.173 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 0.252 63.364 63.100 0.020 0.000 0.798 96 P CB 1.766 33.484 31.700 0.030 0.000 0.979 97 G N 1.183 109.979 108.800 -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 0.275 175.169 174.900 -0.011 0.000 0.975 97 G CA 0.479 45.572 45.100 -0.012 0.000 0.642 97 G HN 0.927 nan 8.290 nan 0.000 0.536 98 S N -0.423 115.274 115.700 -0.004 0.000 2.617 98 S HA 0.802 5.273 4.470 0.000 0.000 0.283 98 S C -0.071 174.534 174.600 0.009 0.000 1.189 98 S CA 0.370 58.577 58.200 0.011 0.000 1.036 98 S CB 2.349 65.564 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 4.990 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 -0.068 120.589 120.570 0.145 0.000 2.509 100 I HA 0.862 5.032 4.170 0.000 0.000 0.293 100 I C -1.116 175.145 176.117 0.240 0.000 1.020 100 I CA -0.982 60.397 61.300 0.132 0.000 1.088 100 I CB 1.828 39.832 38.000 0.006 0.000 1.267 100 I HN 0.742 nan 8.210 nan 0.000 0.430 101 W N 4.302 125.628 121.300 0.042 0.000 3.062 101 W HA 0.916 5.576 4.660 0.000 0.000 0.336 101 W C -1.755 174.786 176.519 0.037 0.000 1.224 101 W CA -1.594 55.786 57.345 0.059 0.000 1.159 101 W CB 1.241 30.747 29.460 0.077 0.000 1.454 101 W HN 0.863 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 0.020 52.034 52.037 -0.039 0.000 0.691 102 A CB 1.046 19.997 19.000 -0.083 0.000 1.282 102 A HN 2.313 nan 8.150 nan 0.000 0.401 103 G N 0.647 109.531 108.800 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 -1.126 173.891 174.900 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 -0.026 56.304 56.287 0.071 0.000 0.953 104 K CB 1.108 33.603 32.500 -0.008 0.000 0.997 104 K HN 0.749 nan 8.250 nan 0.000 0.477 105 R N 2.748 123.305 120.500 0.094 0.000 2.566 105 R HA 0.228 4.569 4.340 0.000 0.000 0.271 105 R C -1.371 174.992 176.300 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 3.628 123.492 119.950 -0.143 0.000 2.541 106 F HA 0.156 4.684 4.527 0.001 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 0.252 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 0.122 175.874 175.900 -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 38.613 38.460 -0.255 0.000 1.103 107 Y HN 0.716 nan 8.280 nan 0.000 0.491 108 Q N 4.666 124.136 119.800 -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 0.635 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 0.960 121.335 120.500 -0.208 0.000 2.539 109 R HA 0.364 4.704 4.340 0.000 0.000 0.275 109 R C -0.228 175.999 176.300 -0.122 0.000 1.077 109 R CA -0.116 55.923 56.100 -0.101 0.000 1.097 109 R CB 0.707 31.028 30.300 0.035 0.000 1.018 109 R HN 0.285 nan 8.270 nan 0.000 0.483 110 H N 1.514 120.324 119.070 -0.433 0.000 2.589 110 H HA 0.202 4.758 4.556 0.000 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 -0.609 0.000 1.213 110 H CB 1.785 31.158 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 -0.610 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 -0.616 0.000 1.071 111 D CB 2.014 42.016 40.800 -1.331 0.000 1.457 111 D HN 0.209 nan 8.370 nan 0.000 0.547 112 V N 1.343 121.227 119.914 -0.050 0.000 2.383 112 V HA 0.070 4.190 4.120 0.000 0.000 0.264 112 V C 1.038 177.203 176.094 0.118 0.000 1.001 112 V CA -0.505 61.801 62.300 0.009 0.000 0.828 112 V CB 0.196 31.972 31.823 -0.078 0.000 1.069 112 V HN 0.727 nan 8.190 nan 0.000 0.451 113 H N 4.515 123.672 119.070 0.144 0.000 2.278 113 H HA -0.330 4.226 4.556 0.001 0.000 0.287 113 H C 2.153 177.581 175.328 0.167 0.000 1.107 113 H CA 3.290 59.454 56.048 0.193 0.000 1.192 113 H CB 0.141 30.107 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 1.662 177.987 176.300 0.040 0.000 1.066 114 M CA 2.053 57.435 55.300 0.137 0.000 1.087 114 M CB -0.133 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 -3.353 117.199 120.570 -0.031 0.000 4.081 115 I HA 0.334 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 -0.333 60.879 61.300 -0.146 0.000 1.110 115 I CB -0.103 37.716 38.000 -0.302 0.000 1.082 115 I HN 0.046 nan 8.210 nan 0.000 0.402 116 D N 2.431 122.825 120.400 -0.009 0.000 2.692 116 D HA -0.294 4.346 4.640 0.000 0.000 0.233 116 D C -0.766 175.643 176.300 0.182 0.000 1.172 116 D CA 0.800 54.819 54.000 0.032 0.000 0.636 116 D CB -1.098 39.694 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 2.361 117 F HA 0.410 4.937 4.527 0.001 0.000 0.364 117 F C -0.975 174.868 175.800 0.072 0.000 1.117 117 F CA -1.075 56.965 58.000 0.067 0.000 1.071 117 F CB 0.507 39.532 39.000 0.042 0.000 1.188 117 F HN -0.124 nan 8.300 nan 0.000 0.464 118 Y N 7.039 127.063 120.300 -0.460 0.000 2.504 118 Y HA 0.109 4.659 4.550 0.000 0.000 0.351 118 Y C 0.466 175.981 175.900 -0.641 0.000 0.988 118 Y CA -0.248 57.571 58.100 -0.468 0.000 1.239 118 Y CB 0.100 38.351 38.460 -0.349 0.000 1.128 118 Y HN 0.646 nan 8.280 nan 0.000 0.525 119 Y N 0.020 120.041 120.300 -0.465 0.000 2.466 119 Y HA 0.242 4.793 4.550 0.001 0.000 0.272 119 Y C -0.343 175.542 175.900 -0.024 0.000 1.169 119 Y CA -0.879 57.013 58.100 -0.346 0.000 1.285 119 Y CB 0.285 38.616 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 -2.307 174.083 176.519 -0.214 0.000 1.056 120 W CA -1.687 55.485 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 0.017 176.292 176.300 -0.042 0.000 1.361 121 D CA -0.241 53.731 54.000 -0.046 0.000 0.995 121 D CB 0.554 41.317 40.800 -0.062 0.000 1.312 121 D HN 0.372 nan 8.370 nan 0.000 0.576 122 I N 0.605 121.154 120.570 -0.034 0.000 3.816 122 I HA 0.358 4.529 4.170 0.000 0.000 0.334 122 I C -0.237 175.862 176.117 -0.030 0.000 1.551 122 I CA -0.536 60.751 61.300 -0.022 0.000 1.153 122 I CB 0.187 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 1.274 116.944 115.700 -0.049 0.000 2.576 123 S HA 0.747 5.218 4.470 0.000 0.000 0.272 123 S C 0.555 175.153 174.600 -0.005 0.000 1.352 123 S CA 0.159 58.357 58.200 -0.003 0.000 1.021 123 S CB 1.149 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 0.309 109.139 108.800 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 0.524 177.842 177.300 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 -0.402 108.414 108.800 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 -0.103 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 1.131 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 -0.612 0.000 1.277 127 A HN 2.656 nan 8.150 nan 0.000 0.413 128 G N -1.067 106.820 108.800 -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 44.249 45.100 -0.601 0.000 0.791 128 G HN 1.655 nan 8.290 nan 0.000 0.505 129 L N 1.032 122.288 121.223 0.056 0.000 2.283 129 L HA 0.624 4.964 4.340 0.000 0.000 0.281 129 L C 0.155 177.158 176.870 0.222 0.000 1.033 129 L CA -0.756 54.157 54.840 0.121 0.000 0.848 129 L CB 0.797 42.897 42.059 0.069 0.000 1.226 129 L HN 0.630 nan 8.230 nan 0.000 0.429 130 E N 3.961 124.335 120.200 0.290 0.000 2.231 130 E HA 0.277 4.627 4.350 0.000 0.000 0.277 130 E C -0.234 176.437 176.600 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 2.517 121.262 118.700 0.076 0.000 2.756 131 N HA -0.193 4.547 4.740 0.000 0.000 0.248 131 N C -0.886 174.638 175.510 0.023 0.000 1.062 131 N CA 0.665 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 4.183 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 -0.105 61.217 61.300 0.036 0.000 1.406 132 I CB 0.608 38.644 38.000 0.060 0.000 1.405 132 I HN -0.006 nan 8.210 nan 0.000 0.548 133 D N 6.372 126.769 120.400 -0.005 0.000 2.365 133 D HA 0.132 4.772 4.640 0.000 0.000 0.237 133 D C 0.323 176.583 176.300 -0.067 0.000 1.190 133 D CA -0.171 53.804 54.000 -0.041 0.000 0.867 133 D CB 1.290 42.078 40.800 -0.019 0.000 1.050 133 D HN 0.192 nan 8.370 nan 0.000 0.491 134 V N 3.811 123.621 119.914 -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 0.427 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 2.128 110.845 108.800 -0.137 0.000 5.155 135 G HA2 -0.433 3.528 3.960 0.000 0.000 0.239 135 G HA3 -0.433 3.528 3.960 0.000 0.000 0.239 135 G C 0.695 175.622 174.900 0.044 0.000 1.409 135 G CA 0.782 45.888 45.100 0.010 0.000 0.927 135 G HN 0.654 nan 8.290 nan 0.000 0.710 136 F N 1.794 121.765 119.950 0.035 0.000 2.661 136 F HA 0.545 5.072 4.527 0.000 0.000 0.298 136 F C 1.223 177.047 175.800 0.039 0.000 1.137 136 F CA 0.406 58.427 58.000 0.035 0.000 1.454 136 F CB -0.488 38.534 39.000 0.037 0.000 1.103 136 F HN 1.030 nan 8.300 nan 0.000 0.577 137 G N -0.163 108.401 108.800 -0.393 0.000 2.441 137 G HA2 0.434 4.395 3.960 0.000 0.000 0.294 137 G HA3 0.434 4.395 3.960 0.000 0.000 0.294 137 G C -2.006 172.730 174.900 -0.275 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 -0.699 175.869 176.600 -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 2.073 123.276 121.223 -0.034 0.000 2.325 139 L HA 0.518 4.859 4.340 0.000 0.000 0.281 139 L C -1.170 175.744 176.870 0.072 0.000 1.004 139 L CA 0.093 54.949 54.840 0.027 0.000 0.823 139 L CB 1.575 43.644 42.059 0.017 0.000 1.236 139 L HN 0.544 nan 8.230 nan 0.000 0.415 140 S N 5.580 121.350 115.700 0.116 0.000 2.537 140 S HA 0.774 5.245 4.470 0.000 0.000 0.301 140 S C -0.753 173.972 174.600 0.208 0.000 1.092 140 S CA -0.676 57.628 58.200 0.172 0.000 1.048 140 S CB 1.660 64.978 63.200 0.197 0.000 1.053 140 S HN 0.560 nan 8.310 nan 0.000 0.501 141 L N 1.721 123.072 121.223 0.214 0.000 2.385 141 L HA 0.893 5.234 4.340 0.000 0.000 0.273 141 L C -0.348 176.614 176.870 0.153 0.000 0.990 141 L CA -0.622 54.324 54.840 0.177 0.000 0.821 141 L CB 1.822 43.957 42.059 0.127 0.000 1.279 141 L HN 0.822 nan 8.230 nan 0.000 0.412 142 A N 2.450 125.329 122.820 0.098 0.000 2.606 142 A HA 0.952 5.273 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 51.579 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 0.208 52.183 52.037 -0.104 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 -0.338 114.093 114.554 -0.206 0.000 2.926 144 T HA 0.837 5.188 4.350 0.000 0.000 0.289 144 T C -0.196 174.388 174.700 -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 32.105 30.300 -0.111 0.000 1.191 145 R HN 1.068 nan 8.270 nan 0.000 0.471 146 S N 0.498 116.131 115.700 -0.112 0.000 2.638 146 S HA 0.674 5.145 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 0.435 4.906 4.470 0.000 0.000 0.274 147 S C -1.242 173.329 174.600 -0.049 0.000 1.168 147 S CA -0.789 57.373 58.200 -0.063 0.000 0.963 147 S CB 0.984 64.148 63.200 -0.060 0.000 1.078 147 S HN 0.851 nan 8.310 nan 0.000 0.477 148 E N 3.072 123.249 120.200 -0.038 0.000 2.301 148 E HA 0.573 4.923 4.350 0.000 0.000 0.275 148 E C 1.377 177.980 176.600 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 30.844 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 1.091 178.659 177.584 -0.025 0.000 1.182 149 A CA 1.902 53.925 52.037 -0.023 0.000 0.649 149 A CB -0.615 18.356 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 0.178 175.241 174.900 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 -1.301 107.633 108.800 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 0.092 175.062 174.900 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 -0.301 115.420 115.700 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 4.878 4.470 0.000 0.000 0.299 153 S C 1.168 175.261 174.600 -0.845 0.000 1.087 153 S CA -0.389 57.285 58.200 -0.876 0.000 1.012 153 S CB 1.241 63.580 63.200 -1.435 0.000 1.044 153 S HN 0.784 nan 8.310 nan 0.000 0.485 154 S N 3.589 118.758 115.700 -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 -0.200 119.560 119.950 -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 56.113 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 1.707 124.700 122.820 0.289 0.000 2.316 156 A HA 0.606 4.926 4.320 0.000 0.000 0.311 156 A C -0.135 177.703 177.584 0.423 0.000 1.339 156 A CA 0.077 52.235 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 1.000 nan 8.150 nan 0.000 0.547 157 S N 1.910 117.792 115.700 0.303 0.000 2.739 157 S HA 0.496 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 -0.809 57.660 58.200 0.448 0.000 0.985 157 S CB 1.289 64.788 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 0.673 nan 8.380 nan 0.000 0.507 159 N N 1.476 120.249 118.700 0.122 0.000 2.414 159 N HA 0.168 4.908 4.740 0.000 0.000 0.256 159 N C 1.021 176.555 175.510 0.039 0.000 1.029 159 N CA -0.157 52.976 53.050 0.139 0.000 0.948 159 N CB 1.215 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 3.758 124.247 120.570 -0.136 0.000 2.567 160 I HA -0.257 3.913 4.170 0.000 0.000 0.257 160 I C 0.651 176.699 176.117 -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 -0.061 120.290 120.300 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 0.404 58.614 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 -1.631 119.005 120.400 0.394 0.000 2.360 162 D HA -0.026 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 0.399 54.560 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 1.172 121.469 120.300 -0.005 0.000 2.767 163 Y HA 0.153 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 -0.450 57.651 58.100 0.002 0.000 1.749 163 Y CB -0.245 38.182 38.460 -0.055 0.000 1.841 163 Y HN -0.172 nan 8.280 nan 0.000 0.454 164 T N -4.029 110.660 114.554 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 -0.044 68.943 68.868 0.199 0.000 1.084 164 T HN 0.188 nan 8.240 nan 0.000 0.538 165 N N 2.950 121.702 118.700 0.087 0.000 2.514 165 N HA 0.147 4.888 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 -0.217 52.874 53.050 0.068 0.000 0.978 165 N CB 1.471 40.046 38.487 0.146 0.000 1.106 165 N HN 0.538 nan 8.380 nan 0.000 0.461 166 E N 0.769 120.970 120.200 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 0.451 56.841 56.400 -0.017 0.000 0.936 166 E CB 0.550 30.224 29.700 -0.043 0.000 0.926 166 E HN 0.391 nan 8.360 nan 0.000 0.459 167 T N 2.824 117.366 114.554 -0.019 0.000 2.815 167 T HA 0.583 4.933 4.350 0.000 0.000 0.289 167 T C -0.646 174.021 174.700 -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 4.844 127.621 122.820 -0.072 0.000 2.388 168 A HA 0.680 5.000 4.320 0.000 0.000 0.257 168 A C -0.036 177.492 177.584 -0.092 0.000 1.095 168 A CA -0.495 51.493 52.037 -0.082 0.000 0.791 168 A CB 0.053 19.001 19.000 -0.086 0.000 1.029 168 A HN 0.879 nan 8.150 nan 0.000 0.489 169 N N 1.001 119.633 118.700 -0.113 0.000 2.295 169 N HA 0.485 5.225 4.740 0.000 0.000 0.293 169 N C -1.740 173.647 175.510 -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 0.355 120.592 120.400 -0.272 0.000 2.228 170 D HA 0.553 5.193 4.640 0.000 0.000 0.247 170 D C -0.487 175.425 176.300 -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 1.021 120.479 119.914 -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 -0.888 61.029 62.300 -0.638 0.000 0.901 171 V CB 1.473 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 2.148 122.077 119.950 -0.035 0.000 2.477 172 F HA 0.576 5.104 4.527 0.000 0.000 0.335 172 F C 0.051 175.887 175.800 0.059 0.000 1.130 172 F CA -0.625 57.389 58.000 0.022 0.000 0.948 172 F CB 1.605 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 2.508 123.051 120.400 0.237 0.000 2.481 173 D HA 0.671 5.311 4.640 0.000 0.000 0.244 173 D C -1.631 174.821 176.300 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 43.620 40.800 0.181 0.000 1.388 173 D HN 0.345 nan 8.370 nan 0.000 0.475 174 V N 3.724 123.811 119.914 0.288 0.000 2.612 174 V HA 0.479 4.599 4.120 0.000 0.000 0.301 174 V C -0.485 175.792 176.094 0.304 0.000 1.059 174 V CA -0.696 61.764 62.300 0.267 0.000 0.886 174 V CB 1.996 33.966 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 -1.644 174.780 176.300 0.205 0.000 0.979 175 R CA -0.827 55.446 56.100 0.288 0.000 0.928 175 R CB 2.344 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 1.651 122.998 121.223 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 54.692 54.840 0.143 0.000 0.843 176 L CB 1.304 43.464 42.059 0.169 0.000 1.225 176 L HN 0.861 nan 8.230 nan 0.000 0.412 177 A N 2.990 125.863 122.820 0.088 0.000 2.475 177 A HA 0.695 5.015 4.320 0.000 0.000 0.281 177 A C -0.099 177.513 177.584 0.045 0.000 1.263 177 A CA -0.281 51.809 52.037 0.089 0.000 0.776 177 A CB 1.031 20.080 19.000 0.082 0.000 1.347 177 A HN 0.668 nan 8.150 nan 0.000 0.443 178 Q N -1.314 118.511 119.800 0.041 0.000 2.481 178 Q HA -0.185 4.155 4.340 0.000 0.000 0.272 178 Q C -0.720 175.307 176.000 0.046 0.000 1.157 178 Q CA 1.049 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 0.634 120.287 119.600 0.088 0.000 2.146 179 M HA 0.142 4.622 4.480 0.000 0.000 0.357 179 M C 0.145 176.509 176.300 0.106 0.000 1.261 179 M CA 0.265 55.643 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 3.126 123.384 120.200 0.097 0.000 1.979 180 E HA 0.100 4.450 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 -0.109 56.338 56.400 0.079 0.000 1.214 180 E CB -0.175 29.562 29.700 0.060 0.000 1.210 180 E HN 0.545 nan 8.360 nan 0.000 0.477 181 I N 1.173 121.815 120.570 0.120 0.000 2.248 181 I HA -0.233 3.937 4.170 0.000 0.000 0.248 181 I C 1.084 177.264 176.117 0.106 0.000 1.107 181 I CA 1.460 62.833 61.300 0.122 0.000 1.373 181 I CB -1.118 36.978 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 -3.097 172.464 175.510 0.084 0.000 1.482 182 N CA -1.204 51.907 53.050 0.102 0.000 0.785 182 N CB 2.051 40.612 38.487 0.122 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 0.527 177.863 177.300 0.059 0.000 1.307 183 P CA 0.584 63.715 63.100 0.053 0.000 0.777 183 P CB 0.609 32.334 31.700 0.041 0.000 0.883 184 G N 2.479 111.308 108.800 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 -0.387 174.462 174.900 -0.086 0.000 1.177 185 G CA 0.575 45.628 45.100 -0.078 0.000 0.951 185 G HN 0.967 nan 8.290 nan 0.000 0.485 186 T N -1.181 113.233 114.554 -0.234 0.000 2.883 186 T HA 0.651 5.002 4.350 0.000 0.000 0.296 186 T C -1.238 173.447 174.700 -0.025 0.000 1.117 186 T CA -0.629 61.429 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 1.032 122.313 121.223 0.097 0.000 2.438 187 L HA 0.690 5.031 4.340 0.000 0.000 0.270 187 L C -0.849 176.127 176.870 0.177 0.000 0.972 187 L CA -0.398 54.546 54.840 0.173 0.000 0.831 187 L CB 1.907 44.089 42.059 0.206 0.000 1.273 187 L HN 0.871 nan 8.230 nan 0.000 0.405 188 E N 3.815 124.146 120.200 0.218 0.000 2.212 188 E HA 0.647 4.997 4.350 0.000 0.000 0.268 188 E C -1.858 174.902 176.600 0.268 0.000 0.902 188 E CA -0.734 55.819 56.400 0.256 0.000 0.779 188 E CB 1.532 31.433 29.700 0.335 0.000 1.172 188 E HN 0.530 nan 8.360 nan 0.000 0.409 189 L N 2.527 123.912 121.223 0.269 0.000 2.408 189 L HA 0.759 5.099 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 -0.375 54.608 54.840 0.239 0.000 0.820 189 L CB 2.027 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 1.564 110.523 108.800 0.266 0.000 2.706 190 G HA2 0.657 4.617 3.960 0.000 0.000 0.297 190 G HA3 0.657 4.617 3.960 0.000 0.000 0.297 190 G C -2.087 172.997 174.900 0.308 0.000 1.403 190 G CA -0.464 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 1.575 121.706 119.914 0.361 0.000 2.588 191 V HA 0.511 4.631 4.120 0.000 0.000 0.304 191 V C -1.240 175.035 176.094 0.300 0.000 1.042 191 V CA -0.806 61.715 62.300 0.367 0.000 0.877 191 V CB 2.053 34.167 31.823 0.486 0.000 0.996 191 V HN 0.716 nan 8.190 nan 0.000 0.425 192 D N 3.256 123.758 120.400 0.169 0.000 2.502 192 D HA 0.349 4.989 4.640 0.000 0.000 0.249 192 D C -1.509 174.734 176.300 -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 1.399 121.540 120.300 -0.266 0.000 2.332 193 Y HA 0.530 5.080 4.550 0.000 0.000 0.326 193 Y C -0.417 175.300 175.900 -0.305 0.000 0.978 193 Y CA -0.658 57.078 58.100 -0.605 0.000 1.205 193 Y CB 1.426 39.423 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 -1.075 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 -1.695 172.688 174.900 -0.862 0.000 1.200 194 G CA -1.307 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 -0.537 119.663 120.500 -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 1.096 31.292 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 -0.353 51.639 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 3.181 121.852 118.700 -0.048 0.000 2.609 197 N HA 0.342 5.082 4.740 0.000 0.000 0.234 197 N C -1.028 174.456 175.510 -0.043 0.000 1.001 197 N CA -0.250 52.784 53.050 -0.027 0.000 0.926 197 N CB -0.020 38.449 38.487 -0.029 0.000 1.130 197 N HN 0.540 nan 8.380 nan 0.000 0.510 198 L N 2.194 123.402 121.223 -0.026 0.000 2.380 198 L HA 0.346 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 -0.463 54.354 54.840 -0.039 0.000 0.832 198 L CB 0.596 42.662 42.059 0.011 0.000 1.124 198 L HN 0.343 nan 8.230 nan 0.000 0.454 199 R N 1.036 121.426 120.500 -0.185 0.000 2.784 199 R HA -0.030 4.311 4.340 0.000 0.000 0.266 199 R C -0.229 176.022 176.300 -0.083 0.000 1.044 199 R CA -0.437 55.505 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 1.688 122.067 120.400 -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 0.331 41.153 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 -0.576 175.041 175.510 0.177 0.000 1.061 201 N CA 0.784 53.930 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 1.429 121.699 120.300 -0.049 0.000 2.426 202 Y HA 0.351 4.901 4.550 0.001 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 1.047 121.525 120.500 -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 -0.035 0.000 0.917 203 R CB 1.984 32.255 30.300 -0.049 0.000 1.202 203 R HN 0.550 nan 8.270 nan 0.000 0.469 204 L N 1.191 122.451 121.223 0.063 0.000 2.416 204 L HA 0.447 4.788 4.340 0.000 0.000 0.263 204 L C 0.537 177.596 176.870 0.315 0.000 1.065 204 L CA -0.980 53.950 54.840 0.150 0.000 0.798 204 L CB 1.285 43.395 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 0.108 62.433 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 1.060 121.433 120.400 -0.044 0.000 2.308 206 D HA 0.471 5.111 4.640 0.000 0.000 0.251 206 D C 0.813 177.091 176.300 -0.037 0.000 1.127 206 D CA 1.394 55.382 54.000 -0.020 0.000 0.876 206 D CB 0.988 41.773 40.800 -0.024 0.000 1.176 206 D HN 0.863 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 3.753 3.960 0.000 0.000 0.253 207 G HA3 -0.207 3.753 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 0.725 123.525 122.820 -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 1.373 53.387 52.037 -0.039 0.000 0.755 208 A CB 0.170 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 2.088 117.767 115.700 -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 0.641 121.031 120.400 -0.017 0.000 6.211 210 K HA -0.309 4.012 4.320 0.000 0.000 0.464 210 K C -0.442 176.128 176.600 -0.049 0.000 0.365 210 K CA 2.059 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 -1.433 118.940 120.400 -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 0.181 54.090 54.000 -0.152 0.000 1.032 211 D CB 1.120 41.855 40.800 -0.109 0.000 1.400 211 D HN 0.551 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 -0.950 120.313 121.300 -0.062 0.000 3.032 213 W HA 0.743 5.403 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 -0.329 0.000 1.416 213 W HN 0.505 nan 8.180 nan 0.000 0.521 214 L N 2.985 124.047 121.223 -0.268 0.000 2.409 214 L HA 0.704 5.045 4.340 0.000 0.000 0.272 214 L C -1.870 174.796 176.870 -0.341 0.000 0.980 214 L CA -1.049 53.654 54.840 -0.229 0.000 0.826 214 L CB 0.729 42.701 42.059 -0.144 0.000 1.268 214 L HN 0.270 nan 8.230 nan 0.000 0.407 215 F N 2.708 122.729 119.950 0.119 0.000 2.477 215 F HA 0.710 5.238 4.527 0.000 0.000 0.335 215 F C 0.263 176.016 175.800 -0.079 0.000 1.130 215 F CA -0.455 57.591 58.000 0.075 0.000 0.948 215 F CB 2.351 41.435 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 5.202 4.350 0.000 0.000 0.285 216 T C -0.918 173.712 174.700 -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 70.050 68.868 -1.106 0.000 1.004 216 T HN 0.708 nan 8.240 nan 0.000 0.455 217 A N 2.342 125.139 122.820 -0.038 0.000 2.442 217 A HA 0.678 4.998 4.320 0.000 0.000 0.284 217 A C -0.832 176.835 177.584 0.137 0.000 1.058 217 A CA -0.694 51.395 52.037 0.086 0.000 0.738 217 A CB 1.146 20.212 19.000 0.110 0.000 1.242 217 A HN 0.802 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 -1.385 175.413 176.600 0.329 0.000 0.879 218 E CA -0.536 56.041 56.400 0.296 0.000 0.762 218 E CB 1.001 30.940 29.700 0.398 0.000 1.166 218 E HN 0.783 nan 8.360 nan 0.000 0.415 219 H N 3.754 122.984 119.070 0.268 0.000 2.504 219 H HA 0.345 4.901 4.556 0.001 0.000 0.322 219 H C -1.303 174.157 175.328 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 5.026 119.411 114.554 -0.283 0.000 2.758 220 T HA 0.146 4.496 4.350 0.000 0.000 0.285 220 T C -0.042 174.506 174.700 -0.253 0.000 0.981 220 T CA -0.755 61.276 62.100 -0.115 0.000 0.965 220 T CB 1.581 70.432 68.868 -0.028 0.000 0.927 220 T HN 0.502 nan 8.240 nan 0.000 0.448 221 Q N 2.016 121.825 119.800 0.016 0.000 2.316 221 Q HA 0.523 4.863 4.340 0.000 0.000 0.264 221 Q C -0.373 175.711 176.000 0.141 0.000 0.987 221 Q CA -0.394 55.465 55.803 0.094 0.000 0.852 221 Q CB 1.743 30.635 28.738 0.255 0.000 1.287 221 Q HN 0.630 nan 8.270 nan 0.000 0.448 222 S N 2.829 118.593 115.700 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 0.043 63.288 63.200 0.076 0.000 0.937 222 S HN 0.483 nan 8.310 nan 0.000 0.490 223 V N 5.193 125.190 119.914 0.139 0.000 3.216 223 V HA 0.382 4.502 4.120 0.000 0.000 0.302 223 V C 0.053 176.214 176.094 0.113 0.000 1.286 223 V CA -1.125 61.241 62.300 0.110 0.000 1.048 223 V CB 1.715 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 2.093 123.367 121.223 0.086 0.000 4.328 224 L HA -0.294 4.047 4.340 0.000 0.000 0.496 224 L C 1.165 178.099 176.870 0.107 0.000 1.047 224 L CA 1.134 56.024 54.840 0.084 0.000 0.733 224 L CB -1.501 40.603 42.059 0.076 0.000 1.714 224 L HN 0.935 nan 8.230 nan 0.000 0.812 225 K N -2.796 117.668 120.400 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 57.091 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 0.124 109.044 108.800 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 -1.024 174.110 174.900 0.390 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 0.001 0.000 0.317 227 F C -1.704 174.164 175.800 0.114 0.000 1.168 227 F CA -1.565 56.486 58.000 0.086 0.000 0.911 227 F CB 1.775 40.788 39.000 0.021 0.000 1.337 227 F HN 0.553 nan 8.300 nan 0.000 0.464 228 N N 1.634 120.343 118.700 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 2.618 122.666 119.950 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 -0.717 57.370 58.000 0.145 0.000 0.940 230 F CB 1.056 40.139 39.000 0.138 0.000 1.194 230 F HN 0.157 nan 8.300 nan 0.000 0.438 231 V N 5.582 125.220 119.914 -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 33.499 31.823 -0.223 0.000 1.039 231 V HN 0.569 nan 8.190 nan 0.000 0.441 232 V N 2.550 122.320 119.914 -0.240 0.000 2.711 232 V HA 0.492 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 -0.337 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 4.994 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 3.449 32.161 28.738 -0.044 0.000 1.391 233 Q HN 0.718 nan 8.270 nan 0.000 0.428 234 Y N 0.461 120.816 120.300 0.092 0.000 2.332 234 Y HA 0.689 5.239 4.550 0.000 0.000 0.325 234 Y C -1.639 174.375 175.900 0.189 0.000 1.054 234 Y CA -0.518 57.679 58.100 0.162 0.000 1.119 234 Y CB 1.312 39.901 38.460 0.215 0.000 1.168 234 Y HN 0.700 nan 8.280 nan 0.000 0.439 235 A N 3.441 126.015 122.820 -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 -0.264 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 1.821 116.337 114.554 -0.063 0.000 2.890 236 T HA 0.519 4.870 4.350 0.000 0.000 0.295 236 T C -0.473 174.294 174.700 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 -1.434 39.437 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 -0.114 4.356 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 1.227 59.411 58.200 -0.026 0.000 0.954 238 S CB -0.167 62.986 63.200 -0.078 0.000 0.756 238 S HN 0.385 nan 8.310 nan 0.000 0.535 239 M N 1.334 120.922 119.600 -0.020 0.000 2.313 239 M HA 0.127 4.607 4.480 0.000 0.000 0.273 239 M C 1.849 178.153 176.300 0.007 0.000 1.049 239 M CA 0.929 56.205 55.300 -0.039 0.000 1.004 239 M CB -0.293 32.259 32.600 -0.081 0.000 1.461 239 M HN 0.651 nan 8.290 nan 0.000 0.514 240 T N -1.862 112.739 114.554 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 1.406 63.560 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 1.281 117.147 115.700 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 0.730 59.109 58.200 0.297 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 1.415 177.429 176.000 0.024 0.000 0.974 242 Q CA 1.149 56.963 55.803 0.019 0.000 0.829 242 Q CB -0.675 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 1.307 110.116 108.800 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 0.863 45.972 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 1.524 178.172 176.600 0.079 0.000 1.382 244 K CA 0.330 56.631 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 1.351 110.170 108.800 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 -0.183 174.699 174.900 -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 1.748 122.941 121.223 -0.050 0.000 2.325 246 L HA 0.714 5.055 4.340 0.000 0.000 0.279 246 L C 0.532 177.340 176.870 -0.103 0.000 1.054 246 L CA -0.612 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 1.916 117.532 115.700 -0.139 0.000 2.525 247 S HA 0.381 4.852 4.470 0.000 0.000 0.290 247 S C -0.486 174.046 174.600 -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 0.875 29.576 28.738 -0.063 0.000 1.432 248 Q HN 0.857 nan 8.270 nan 0.000 0.403 249 G N 0.643 109.393 108.800 -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 0.746 45.803 45.100 -0.073 0.000 0.796 249 G HN 0.490 nan 8.290 nan 0.000 0.527 250 S N -0.857 114.809 115.700 -0.057 0.000 2.470 250 S HA 0.309 4.779 4.470 0.000 0.000 0.222 250 S C 2.051 176.606 174.600 -0.076 0.000 1.024 250 S CA 1.168 59.344 58.200 -0.039 0.000 0.931 250 S CB -0.135 63.058 63.200 -0.012 0.000 0.791 250 S HN 1.339 nan 8.310 nan 0.000 0.513 251 G N 0.492 109.219 108.800 -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 0.016 174.774 174.900 -0.237 0.000 0.986 251 G CA 0.374 45.363 45.100 -0.185 0.000 0.683 251 G HN 0.843 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 1.367 33.023 31.823 -0.277 0.000 0.985 252 V HN 0.973 nan 8.190 nan 0.000 0.436 253 A N 4.557 126.957 122.820 -0.700 0.000 2.373 253 A HA 1.013 5.333 4.320 0.000 0.000 0.291 253 A C -1.291 175.846 177.584 -0.744 0.000 1.171 253 A CA -0.515 51.127 52.037 -0.659 0.000 0.922 253 A CB 1.307 19.700 19.000 -1.011 0.000 1.400 253 A HN 0.605 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 -0.168 175.900 175.800 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 0.184 120.933 120.400 0.581 0.000 2.414 255 D HA 0.069 4.710 4.640 0.000 0.000 0.251 255 D C 0.171 176.631 176.300 0.267 0.000 1.252 255 D CA -0.346 53.867 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 -1.240 117.574 118.700 0.190 0.000 2.571 256 N HA -0.049 4.691 4.740 0.000 0.000 0.189 256 N C 0.198 175.752 175.510 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 0.407 120.657 120.200 0.084 0.000 2.496 257 E HA 0.111 4.461 4.350 0.000 0.000 0.200 257 E C -0.236 176.253 176.600 -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 -0.834 175.847 176.600 0.136 0.000 1.191 258 K CA 0.771 57.055 56.287 -0.004 0.000 0.851 258 K CB -1.849 30.565 32.500 -0.144 0.000 1.242 258 K HN 0.142 nan 8.250 nan 0.000 0.480 259 F N 0.999 121.154 119.950 0.343 0.000 2.405 259 F HA 0.432 4.960 4.527 0.000 0.000 0.355 259 F C 1.128 177.060 175.800 0.220 0.000 1.121 259 F CA -0.826 57.389 58.000 0.357 0.000 1.112 259 F CB 1.063 40.221 39.000 0.263 0.000 1.126 259 F HN 0.064 nan 8.300 nan 0.000 0.481 260 A N 4.859 127.792 122.820 0.188 0.000 2.440 260 A HA 0.455 4.775 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 -0.341 18.334 19.000 -0.541 0.000 1.022 260 A HN 0.751 nan 8.150 nan 0.000 0.492 261 Y N 0.862 120.885 120.300 -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 -1.855 56.073 58.100 -0.287 0.000 1.055 261 Y CB 1.342 39.755 38.460 -0.079 0.000 1.292 261 Y HN 0.532 nan 8.280 nan 0.000 0.476 262 N N 2.821 121.462 118.700 -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 -0.198 0.000 1.003 262 N CA -0.397 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 0.137 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 -0.533 60.570 61.300 -0.328 0.000 1.161 263 I CB -0.379 37.410 38.000 -0.353 0.000 1.012 263 I HN 0.395 nan 8.210 nan 0.000 0.421 264 N N 4.832 123.327 118.700 -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 54.265 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 -0.694 174.720 175.510 -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 0.500 176.155 175.510 0.241 0.000 1.218 266 N CA 1.035 54.131 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 0.556 nan 8.380 nan 0.000 0.462 267 G N 0.796 109.775 108.800 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 -1.118 117.962 119.070 0.018 0.000 2.967 268 H HA 0.705 5.261 4.556 0.000 0.000 0.318 268 H C -1.537 173.649 175.328 -0.235 0.000 1.375 268 H CA -0.620 55.349 56.048 -0.131 0.000 1.132 268 H CB 1.354 31.056 29.762 -0.101 0.000 1.848 268 H HN 0.995 nan 8.280 nan 0.000 0.524 269 M N 2.373 121.846 119.600 -0.213 0.000 2.446 269 M HA 0.506 4.986 4.480 0.000 0.000 0.294 269 M C -2.192 174.088 176.300 -0.033 0.000 1.158 269 M CA -1.109 54.069 55.300 -0.203 0.000 0.899 269 M CB 2.898 35.365 32.600 -0.222 0.000 1.687 269 M HN 0.587 nan 8.290 nan 0.000 0.455 270 L N 4.276 125.526 121.223 0.046 0.000 2.376 270 L HA 0.641 4.981 4.340 0.000 0.000 0.275 270 L C -1.501 175.386 176.870 0.029 0.000 0.987 270 L CA -0.168 54.765 54.840 0.156 0.000 0.828 270 L CB 1.762 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 4.698 125.212 120.500 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 5.175 125.682 120.570 -0.104 0.000 2.439 272 I HA 0.357 4.527 4.170 0.000 0.000 0.283 272 I C -0.904 175.083 176.117 -0.217 0.000 1.023 272 I CA -0.188 61.012 61.300 -0.167 0.000 1.100 272 I CB 1.770 39.737 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 -1.620 175.143 176.870 -0.179 0.000 0.997 273 L CA -0.407 54.285 54.840 -0.248 0.000 0.818 273 L CB 2.128 43.989 42.059 -0.330 0.000 1.310 273 L HN 0.535 nan 8.230 nan 0.000 0.416 274 D N 3.393 123.819 120.400 0.043 0.000 2.763 274 D HA 0.314 4.954 4.640 0.000 0.000 0.235 274 D C -1.650 174.815 176.300 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 0.844 119.929 119.070 0.024 0.000 2.985 275 H HA 0.825 5.381 4.556 0.000 0.000 0.360 275 H C -0.792 174.237 175.328 -0.498 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 -0.750 107.386 108.800 -1.106 0.000 2.342 276 G HA2 0.592 4.552 3.960 0.000 0.000 0.297 276 G HA3 0.592 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 0.912 nan 8.290 nan 0.000 0.506 277 A N -0.181 122.364 122.820 -0.458 0.000 2.427 277 A HA 0.856 5.176 4.320 0.000 0.000 0.298 277 A C -0.521 177.157 177.584 0.157 0.000 1.036 277 A CA -0.428 51.625 52.037 0.026 0.000 0.701 277 A CB 0.967 20.158 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 60.736 61.300 0.188 0.000 1.021 278 I CB 2.478 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 5.261 121.050 115.700 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 1.924 110.778 108.800 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 -0.168 174.785 174.900 0.089 0.000 1.210 281 G CA 0.007 45.164 45.100 0.095 0.000 0.936 281 G HN 0.595 nan 8.290 nan 0.000 0.583 282 D N 0.452 120.901 120.400 0.080 0.000 2.473 282 D HA 0.096 4.736 4.640 0.000 0.000 0.230 282 D C 1.461 177.740 176.300 -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 0.284 nan 8.370 nan 0.000 0.500 283 N N -0.213 118.473 118.700 -0.025 0.000 2.236 283 N HA 0.052 4.792 4.740 0.000 0.000 0.196 283 N C -0.501 174.725 175.510 -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 0.317 121.553 121.300 -0.107 0.000 3.127 284 W HA 0.411 5.071 4.660 0.000 0.000 0.330 284 W C -0.879 175.623 176.519 -0.028 0.000 1.187 284 W CA -0.553 56.760 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 2.089 122.653 120.400 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 0.353 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 -1.886 174.505 176.300 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 -1.171 175.218 176.300 0.148 0.000 1.166 287 M CA -0.660 54.658 55.300 0.030 0.000 1.067 287 M CB 1.269 33.838 32.600 -0.052 0.000 1.523 287 M HN 0.634 nan 8.290 nan 0.000 0.467 288 Y N -1.228 119.127 120.300 0.091 0.000 2.558 288 Y HA 0.775 5.325 4.550 0.000 0.000 0.333 288 Y C -1.774 174.220 175.900 0.157 0.000 1.125 288 Y CA -1.478 56.686 58.100 0.106 0.000 1.039 288 Y CB 0.688 39.185 38.460 0.062 0.000 1.331 288 Y HN 0.469 nan 8.280 nan 0.000 0.456 289 V N 0.602 120.674 119.914 0.263 0.000 3.007 289 V HA 1.027 5.147 4.120 0.000 0.000 0.311 289 V C -0.220 176.022 176.094 0.246 0.000 1.120 289 V CA -0.556 61.876 62.300 0.219 0.000 0.980 289 V CB 1.786 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 2.373 111.286 108.800 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 -1.380 173.554 174.900 0.057 0.000 1.473 290 G CA -0.461 44.740 45.100 0.169 0.000 1.123 290 G HN 0.797 nan 8.290 nan 0.000 0.544 291 M N 2.559 122.142 119.600 -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 -0.291 0.000 1.213 291 M CA -1.120 54.056 55.300 -0.207 0.000 0.901 291 M CB 2.927 35.273 32.600 -0.423 0.000 1.718 291 M HN 0.596 nan 8.290 nan 0.000 0.469 292 Y N 2.862 122.842 120.300 -0.533 0.000 2.331 292 Y HA 0.528 5.079 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 39.242 38.460 -1.217 0.000 1.157 292 Y HN 0.737 nan 8.280 nan 0.000 0.444 293 Q N 4.938 124.127 119.800 -1.018 0.000 2.337 293 Q HA 0.352 4.693 4.340 0.000 0.000 0.270 293 Q C -2.093 173.481 176.000 -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 30.338 28.738 -0.219 0.000 1.281 293 Q HN 0.816 nan 8.270 nan 0.000 0.446 294 D N 4.580 124.660 120.400 -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 0.838 41.481 40.800 -0.262 0.000 1.207 294 D HN 0.513 nan 8.370 nan 0.000 0.558 295 I N 3.585 123.922 120.570 -0.388 0.000 2.312 295 I HA 0.304 4.474 4.170 0.000 0.000 0.290 295 I C -0.102 175.643 176.117 -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 6.609 124.901 118.700 -0.681 0.000 2.476 296 N HA 0.312 5.053 4.740 0.000 0.000 0.257 296 N C -1.352 173.967 175.510 -0.319 0.000 0.970 296 N CA -0.575 52.199 53.050 -0.461 0.000 0.938 296 N CB 1.106 39.307 38.487 -0.477 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 1.415 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 0.548 121.091 120.400 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 0.115 0.000 0.829 298 D CB -0.325 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 1.137 119.860 118.700 0.039 0.000 2.635 299 N HA -0.204 4.537 4.740 0.000 0.000 0.191 299 N C -0.271 175.251 175.510 0.020 0.000 1.155 299 N CA 1.071 54.110 53.050 -0.019 0.000 0.927 299 N CB -0.135 38.273 38.487 -0.131 0.000 0.976 299 N HN -0.024 nan 8.380 nan 0.000 0.448 300 D N -1.685 118.761 120.400 0.075 0.000 3.077 300 D HA -0.196 4.444 4.640 0.000 0.000 0.217 300 D C -0.057 176.257 176.300 0.023 0.000 1.162 300 D CA 1.047 55.071 54.000 0.038 0.000 0.943 300 D CB -1.435 39.358 40.800 -0.012 0.000 1.122 300 D HN 0.414 nan 8.370 nan 0.000 0.413 301 N N -0.481 118.288 118.700 0.115 0.000 2.214 301 N HA 0.247 4.987 4.740 0.000 0.000 0.214 301 N C 0.894 176.536 175.510 0.220 0.000 1.132 301 N CA 0.689 53.801 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 -0.603 108.316 108.800 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 -0.177 174.654 174.900 -0.115 0.000 1.374 302 G CA 0.444 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 -3.328 111.122 114.554 -0.174 0.000 2.821 303 T HA 0.617 4.967 4.350 0.000 0.000 0.306 303 T C -1.118 173.528 174.700 -0.089 0.000 1.313 303 T CA -0.963 61.088 62.100 -0.081 0.000 1.012 303 T CB 2.307 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 0.912 121.314 120.400 0.003 0.000 2.579 304 K HA 0.393 4.714 4.320 0.000 0.000 0.250 304 K C -1.835 174.837 176.600 0.121 0.000 0.952 304 K CA -0.620 55.652 56.287 -0.026 0.000 0.857 304 K CB 1.363 33.905 32.500 0.069 0.000 1.123 304 K HN 0.668 nan 8.250 nan 0.000 0.433 305 W N 5.166 126.308 121.300 -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 4.235 125.593 121.300 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 2.156 31.746 29.460 0.217 0.000 1.399 306 W HN 0.278 nan 8.180 nan 0.000 0.480 307 T N 0.472 115.067 114.554 0.067 0.000 2.903 307 T HA 0.816 5.167 4.350 0.000 0.000 0.299 307 T C -0.829 174.023 174.700 0.254 0.000 1.093 307 T CA -1.006 61.170 62.100 0.126 0.000 1.002 307 T CB 1.631 70.433 68.868 -0.109 0.000 1.127 307 T HN 0.660 nan 8.240 nan 0.000 0.488 308 V N -2.314 117.811 119.914 0.351 0.000 2.950 308 V HA 1.004 5.124 4.120 0.000 0.000 0.295 308 V C -0.393 175.812 176.094 0.186 0.000 1.297 308 V CA -0.426 62.041 62.300 0.278 0.000 0.962 308 V CB 1.289 33.248 31.823 0.228 0.000 1.081 308 V HN 1.597 nan 8.190 nan 0.000 0.432 309 G N 2.683 111.553 108.800 0.116 0.000 2.601 309 G HA2 0.829 4.790 3.960 0.000 0.000 0.291 309 G HA3 0.829 4.790 3.960 0.000 0.000 0.291 309 G C -1.537 173.395 174.900 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 0.856 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 5.965 126.538 120.500 0.122 0.000 2.415 311 R HA 0.533 4.873 4.340 0.000 0.000 0.292 311 R C -2.897 173.475 176.300 0.121 0.000 1.295 311 R CA -1.448 54.720 56.100 0.113 0.000 1.137 311 R CB 1.648 32.013 30.300 0.108 0.000 1.135 311 R HN 0.479 nan 8.270 nan 0.000 0.560 312 P HA 0.199 nan 4.420 nan 0.000 0.296 312 P C -1.115 176.320 177.300 0.226 0.000 1.306 312 P CA -0.521 62.714 63.100 0.225 0.000 0.818 312 P CB 1.690 33.549 31.700 0.266 0.000 0.969 313 M N 5.166 124.885 119.600 0.197 0.000 2.294 313 M HA 0.395 4.875 4.480 0.000 0.000 0.335 313 M C -1.827 174.426 176.300 -0.079 0.000 1.079 313 M CA -1.062 54.266 55.300 0.046 0.000 0.982 313 M CB 1.581 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 5.235 125.239 120.300 -0.494 0.000 2.331 314 Y HA 0.460 5.010 4.550 0.001 0.000 0.334 314 Y C -1.233 174.144 175.900 -0.871 0.000 0.960 314 Y CA -0.793 56.663 58.100 -1.072 0.000 1.130 314 Y CB 1.171 38.612 38.460 -1.699 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 -0.340 175.676 176.600 -0.973 0.000 1.062 315 K CA -0.579 55.094 56.287 -1.023 0.000 0.916 315 K CB 0.707 32.889 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 0.660 177.075 176.519 -0.173 0.000 1.208 316 W CA 0.526 57.743 57.345 -0.212 0.000 1.274 316 W CB 0.085 29.481 29.460 -0.107 0.000 1.138 316 W HN 0.383 nan 8.180 nan 0.000 0.515 317 T N -0.383 114.218 114.554 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 -1.152 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 -4.920 115.658 120.570 0.012 0.000 3.817 319 I HA 0.476 4.647 4.170 0.000 0.000 0.325 319 I C 0.105 176.228 176.117 0.011 0.000 1.550 319 I CA -0.615 60.707 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 2.504 122.069 119.600 -0.059 0.000 2.271 320 M HA 0.669 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 55.128 55.300 -0.206 0.000 0.940 320 M CB 1.888 34.337 32.600 -0.253 0.000 1.636 320 M HN 0.303 nan 8.290 nan 0.000 0.460 321 S N 2.036 117.664 115.700 -0.121 0.000 2.720 321 S HA 0.806 5.276 4.470 0.000 0.000 0.287 321 S C -0.991 173.621 174.600 0.019 0.000 1.168 321 S CA -0.790 57.370 58.200 -0.067 0.000 0.832 321 S CB 2.220 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 1.334 115.897 114.554 0.016 0.000 2.847 322 T HA 0.629 4.980 4.350 0.000 0.000 0.291 322 T C -0.653 174.074 174.700 0.046 0.000 0.998 322 T CA -0.445 61.720 62.100 0.108 0.000 0.967 322 T CB 1.109 70.124 68.868 0.245 0.000 0.954 322 T HN 0.588 nan 8.240 nan 0.000 0.441 323 V N 4.257 124.217 119.914 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 33.730 31.823 0.087 0.000 1.019 323 V HN 0.921 nan 8.190 nan 0.000 0.459 324 M N 2.739 122.419 119.600 0.133 0.000 2.421 324 M HA 0.597 5.077 4.480 0.000 0.000 0.287 324 M C -1.406 174.974 176.300 0.133 0.000 1.183 324 M CA -0.235 55.151 55.300 0.145 0.000 0.916 324 M CB 2.380 35.066 32.600 0.143 0.000 1.701 324 M HN 0.838 nan 8.290 nan 0.000 0.470 325 E N 4.225 124.507 120.200 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 -0.637 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 3.014 123.577 120.570 -0.012 0.000 2.512 326 I HA 0.511 4.682 4.170 0.000 0.000 0.287 326 I C -0.146 175.826 176.117 -0.241 0.000 1.069 326 I CA -0.687 60.593 61.300 -0.032 0.000 1.056 326 I CB 2.156 40.158 38.000 0.003 0.000 1.229 326 I HN 0.570 nan 8.210 nan 0.000 0.429 327 G N 4.379 113.021 108.800 -0.263 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 -2.352 172.607 174.900 0.099 0.000 1.301 327 G CA -0.477 44.266 45.100 -0.595 0.000 0.965 327 G HN 0.418 nan 8.290 nan 0.000 0.480 328 Y N 1.030 121.391 120.300 0.102 0.000 2.421 328 Y HA 0.550 5.100 4.550 0.000 0.000 0.339 328 Y C -1.125 174.983 175.900 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 40.672 38.460 0.165 0.000 1.226 328 Y HN 0.454 nan 8.280 nan 0.000 0.445 329 D N 4.245 124.385 120.400 -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 43.087 40.800 0.116 0.000 1.384 329 D HN 0.614 nan 8.370 nan 0.000 0.477 330 N N 1.286 120.012 118.700 0.045 0.000 2.697 330 N HA 0.167 4.907 4.740 0.000 0.000 0.271 330 N C -2.020 173.708 175.510 0.363 0.000 1.149 330 N CA -0.220 52.918 53.050 0.146 0.000 0.939 330 N CB 1.465 40.077 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 0.104 176.451 176.094 0.422 0.000 1.038 331 V CA -0.761 61.732 62.300 0.322 0.000 0.887 331 V CB 1.854 33.777 31.823 0.167 0.000 0.991 331 V HN 0.592 nan 8.190 nan 0.000 0.434 332 E N 2.375 122.793 120.200 0.363 0.000 2.176 332 E HA 0.411 4.761 4.350 0.000 0.000 0.267 332 E C -0.530 176.094 176.600 0.041 0.000 0.893 332 E CA -0.373 56.189 56.400 0.270 0.000 0.761 332 E CB 1.851 31.669 29.700 0.197 0.000 1.133 332 E HN 0.685 nan 8.360 nan 0.000 0.409 333 S N 3.090 118.563 115.700 -0.379 0.000 2.549 333 S HA -0.055 4.415 4.470 0.000 0.000 0.283 333 S C 0.975 175.321 174.600 -0.424 0.000 1.320 333 S CA 0.161 57.864 58.200 -0.828 0.000 1.058 333 S CB 1.302 63.525 63.200 -1.627 0.000 0.882 333 S HN 0.748 nan 8.310 nan 0.000 0.498 334 Q N 3.975 123.583 119.800 -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 1.506 57.198 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 -0.275 0.000 0.860 335 R HN 0.474 nan 8.270 nan 0.000 0.438 336 T N -4.605 109.741 114.554 -0.347 0.000 3.023 336 T HA 0.263 4.614 4.350 0.000 0.000 0.253 336 T C 1.257 175.837 174.700 -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 1.328 110.001 108.800 -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 -0.195 174.663 174.900 -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 0.333 120.660 120.400 -0.122 0.000 2.371 338 D HA 0.564 5.204 4.640 0.000 0.000 0.242 338 D C 0.673 177.084 176.300 0.186 0.000 1.218 338 D CA 0.446 54.471 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 1.136 121.725 120.400 0.315 0.000 2.443 339 K HA 0.415 4.735 4.320 0.000 0.000 0.252 339 K C -1.101 175.684 176.600 0.309 0.000 0.933 339 K CA -0.934 55.569 56.287 0.359 0.000 0.792 339 K CB 1.608 34.252 32.500 0.240 0.000 1.185 339 K HN 0.298 nan 8.250 nan 0.000 0.425 340 N N 2.780 121.625 118.700 0.241 0.000 2.405 340 N HA 0.380 5.121 4.740 0.000 0.000 0.299 340 N C -1.135 174.411 175.510 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 -0.258 118.475 118.700 0.056 0.000 2.961 341 N HA 0.288 5.029 4.740 0.000 0.000 0.245 341 N C -1.665 173.880 175.510 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 0.000 119.793 119.800 -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 2.165 30.975 28.738 0.119 0.000 1.467 342 Q HN 0.686 nan 8.270 nan 0.000 0.401 343 Y N 0.026 120.446 120.300 0.200 0.000 2.470 343 Y HA 0.708 5.258 4.550 0.000 0.000 0.341 343 Y C -1.937 174.075 175.900 0.187 0.000 1.021 343 Y CA -0.928 57.320 58.100 0.247 0.000 1.025 343 Y CB 1.563 40.230 38.460 0.345 0.000 1.266 343 Y HN 0.646 nan 8.280 nan 0.000 0.448 344 K N 4.478 125.140 120.400 0.438 0.000 2.375 344 K HA 0.823 5.143 4.320 0.000 0.000 0.249 344 K C -2.075 174.746 176.600 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 34.526 32.500 0.304 0.000 1.227 344 K HN 0.905 nan 8.250 nan 0.000 0.430 345 I N 2.351 123.155 120.570 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 0.328 0.000 1.094 345 I CA -0.365 61.129 61.300 0.324 0.000 1.055 345 I CB 2.366 40.572 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 1.852 70.890 68.868 0.283 0.000 1.022 346 T HN 0.222 nan 8.240 nan 0.000 0.466 347 L N 2.646 124.046 121.223 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 -0.527 54.458 54.840 0.242 0.000 0.828 347 L CB 1.012 43.189 42.059 0.197 0.000 1.249 347 L HN 0.871 nan 8.230 nan 0.000 0.409 348 A N 4.160 127.129 122.820 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 0.309 0.000 1.288 348 A HN 0.568 nan 8.150 nan 0.000 0.408 349 Q N 1.231 121.134 119.800 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 55.600 55.803 0.027 0.000 0.784 349 Q CB 0.930 29.666 28.738 -0.003 0.000 1.243 349 Q HN 0.794 nan 8.270 nan 0.000 0.465 350 Q N 2.151 121.897 119.800 -0.091 0.000 2.306 350 Q HA 0.568 4.908 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 55.005 55.803 0.054 0.000 0.879 350 Q CB 1.813 30.632 28.738 0.134 0.000 1.344 350 Q HN 0.566 nan 8.270 nan 0.000 0.464 351 W N 2.266 123.606 121.300 0.065 0.000 2.587 351 W HA 0.237 4.897 4.660 0.000 0.000 0.324 351 W C -0.732 175.801 176.519 0.023 0.000 1.008 351 W CA -0.525 56.848 57.345 0.046 0.000 1.265 351 W CB 2.179 31.664 29.460 0.041 0.000 1.328 351 W HN 0.752 nan 8.180 nan 0.000 0.432 352 Q N 1.348 121.251 119.800 0.172 0.000 2.416 352 Q HA 0.683 5.023 4.340 0.000 0.000 0.279 352 Q C -0.829 175.215 176.000 0.073 0.000 1.101 352 Q CA -0.782 55.079 55.803 0.095 0.000 0.830 352 Q CB 2.020 30.777 28.738 0.032 0.000 1.402 352 Q HN 0.411 nan 8.270 nan 0.000 0.445 353 A N 0.771 123.615 122.820 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 52.581 52.037 0.034 0.000 1.338 353 A CB -1.023 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 -0.806 108.012 108.800 0.029 0.000 2.427 354 G HA2 0.418 4.379 3.960 0.000 0.000 0.306 354 G HA3 0.418 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 -1.014 119.401 120.400 0.024 0.000 2.538 355 D HA 0.323 4.963 4.640 0.000 0.000 0.241 355 D C 0.237 176.545 176.300 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 0.385 nan 8.370 nan 0.000 0.519 356 S N -0.261 115.465 115.700 0.043 0.000 2.638 356 S HA 0.461 4.932 4.470 0.000 0.000 0.302 356 S C 0.972 175.589 174.600 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 1.216 121.776 120.570 -0.017 0.000 2.546 357 I HA 0.013 4.184 4.170 0.000 0.000 0.255 357 I C 0.558 176.534 176.117 -0.235 0.000 1.163 357 I CA 1.070 62.274 61.300 -0.160 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 0.831 122.177 121.300 0.076 0.000 3.256 358 W HA 0.117 4.777 4.660 0.001 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 -0.048 29.512 29.460 0.167 0.000 1.115 358 W HN 0.073 nan 8.180 nan 0.000 0.686 359 S N 2.117 117.908 115.700 0.152 0.000 2.508 359 S HA 0.754 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 1.376 64.612 63.200 0.061 0.000 1.004 359 S HN 0.195 nan 8.310 nan 0.000 0.493 360 R N 0.557 120.909 120.500 -0.246 0.000 2.739 360 R HA 0.603 4.943 4.340 0.000 0.000 0.271 360 R C -3.474 172.715 176.300 -0.184 0.000 1.010 360 R CA -2.063 53.862 56.100 -0.291 0.000 0.897 360 R CB -0.280 29.680 30.300 -0.565 0.000 1.236 360 R HN 0.337 nan 8.270 nan 0.000 0.466 361 P HA 0.315 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 -0.301 62.739 63.100 -0.100 0.000 0.791 361 P CB 0.726 32.396 31.700 -0.051 0.000 0.978 362 A N 1.220 124.021 122.820 -0.032 0.000 2.520 362 A HA 0.708 5.028 4.320 0.000 0.000 0.298 362 A C -1.300 176.342 177.584 0.095 0.000 1.051 362 A CA -0.486 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 2.288 122.970 120.570 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 1.764 39.852 38.000 0.147 0.000 1.238 363 I HN 0.733 nan 8.210 nan 0.000 0.445 364 R N 5.016 125.705 120.500 0.315 0.000 2.668 364 R HA 0.804 5.144 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 33.003 30.300 0.339 0.000 1.133 364 R HN 0.233 nan 8.270 nan 0.000 0.484 365 V N 3.775 123.968 119.914 0.466 0.000 2.443 365 V HA 0.491 4.611 4.120 0.000 0.000 0.293 365 V C -0.982 175.341 176.094 0.382 0.000 1.021 365 V CA -0.562 61.964 62.300 0.376 0.000 0.848 365 V CB 0.949 32.977 31.823 0.343 0.000 0.998 365 V HN 0.713 nan 8.190 nan 0.000 0.424 366 F N 3.009 123.133 119.950 0.289 0.000 2.726 366 F HA 1.036 5.563 4.527 0.000 0.000 0.324 366 F C -0.414 175.603 175.800 0.360 0.000 1.140 366 F CA -1.413 56.758 58.000 0.285 0.000 0.964 366 F CB 1.819 40.979 39.000 0.267 0.000 1.399 366 F HN 0.563 nan 8.300 nan 0.000 0.491 367 A N 0.735 123.870 122.820 0.525 0.000 2.459 367 A HA 0.741 5.062 4.320 0.000 0.000 0.296 367 A C -1.288 176.688 177.584 0.654 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 1.214 116.204 114.554 0.727 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 -0.243 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 1.001 121.533 120.300 0.387 0.000 2.433 369 Y HA 0.653 5.203 4.550 0.000 0.000 0.337 369 Y C -1.441 174.553 175.900 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 5.311 127.579 122.820 -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 -0.782 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 1.377 121.274 120.400 -0.838 0.000 2.541 371 K HA 0.640 4.960 4.320 0.000 0.000 0.250 371 K C -1.265 175.036 176.600 -0.498 0.000 0.950 371 K CA -0.370 55.425 56.287 -0.820 0.000 0.805 371 K CB 0.904 32.978 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 -1.259 175.201 176.519 -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 0.542 121.020 120.400 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 0.136 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 2.248 122.550 120.200 0.171 0.000 2.197 374 E HA 0.325 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 -0.562 55.873 56.400 0.058 0.000 0.808 374 E CB 2.105 31.793 29.700 -0.021 0.000 1.093 374 E HN 0.276 nan 8.360 nan 0.000 0.394 375 K N 2.851 123.306 120.400 0.092 0.000 2.455 375 K HA 0.147 4.467 4.320 0.000 0.000 0.206 375 K C -0.596 176.184 176.600 0.300 0.000 1.027 375 K CA -0.230 56.166 56.287 0.182 0.000 1.113 375 K CB 0.589 33.200 32.500 0.186 0.000 0.850 375 K HN 0.528 nan 8.250 nan 0.000 0.503 376 W N -1.277 120.042 121.300 0.032 0.000 2.982 376 W HA 0.595 5.255 4.660 0.000 0.000 0.344 376 W C -1.211 175.292 176.519 -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 0.123 109.137 108.800 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 -2.840 172.124 174.900 0.107 0.000 1.408 377 G CA -1.012 44.177 45.100 0.147 0.000 0.782 377 G HN 0.466 nan 8.290 nan 0.000 0.482 378 Y N 0.062 120.450 120.300 0.147 0.000 2.334 378 Y HA 0.450 5.000 4.550 0.001 0.000 0.328 378 Y C -0.074 175.714 175.900 -0.187 0.000 1.130 378 Y CA -0.356 57.693 58.100 -0.085 0.000 1.163 378 Y CB 1.956 40.340 38.460 -0.127 0.000 1.207 378 Y HN 0.393 nan 8.280 nan 0.000 0.471 379 D N 2.047 122.255 120.400 -0.321 0.000 2.441 379 D HA 0.108 4.749 4.640 0.000 0.000 0.221 379 D C -0.823 175.227 176.300 -0.415 0.000 1.156 379 D CA 0.019 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 1.285 121.603 120.300 0.031 0.000 2.636 380 Y HA 0.117 4.668 4.550 0.000 0.000 0.260 380 Y C 1.046 177.084 175.900 0.229 0.000 1.177 380 Y CA -0.401 57.623 58.100 -0.126 0.000 1.209 380 Y CB 0.085 38.493 38.460 -0.087 0.000 1.166 380 Y HN 0.226 nan 8.280 nan 0.000 0.531 381 T N -1.912 112.862 114.554 0.367 0.000 2.913 381 T HA 0.576 4.926 4.350 0.000 0.000 0.297 381 T C 1.013 175.922 174.700 0.349 0.000 1.029 381 T CA 0.269 62.566 62.100 0.330 0.000 1.104 381 T CB 1.353 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 2.104 111.053 108.800 0.249 0.000 2.488 382 G HA2 -0.177 3.783 3.960 0.000 0.000 0.237 382 G HA3 -0.177 3.783 3.960 0.000 0.000 0.237 382 G C -0.514 174.443 174.900 0.096 0.000 1.209 382 G CA -0.062 45.140 45.100 0.169 0.000 0.929 382 G HN 1.182 nan 8.290 nan 0.000 0.578 383 N N -0.194 118.464 118.700 -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 1.294 nan 8.380 nan 0.000 0.473 384 A N 1.317 123.581 122.820 -0.927 0.000 2.076 384 A HA -0.174 4.147 4.320 0.000 0.000 0.220 384 A C 1.412 178.765 177.584 -0.387 0.000 1.160 384 A CA 1.802 53.365 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 -1.009 119.116 120.400 -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 0.740 54.486 54.000 -0.423 0.000 0.884 385 D CB -0.125 40.127 40.800 -0.914 0.000 1.023 385 D HN 0.259 nan 8.370 nan 0.000 0.484 386 N N 0.692 119.273 118.700 -0.200 0.000 2.013 386 N HA -0.134 4.606 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 0.762 53.759 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 3.457 126.305 122.820 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 0.037 19.048 19.000 0.018 0.000 0.858 388 A HN 0.636 nan 8.150 nan 0.000 0.474 389 N N -0.593 118.131 118.700 0.039 0.000 2.313 389 N HA 0.169 4.909 4.740 0.000 0.000 0.207 389 N C -0.447 175.024 175.510 -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 37.944 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 0.219 4.746 4.527 0.000 0.000 0.389 390 F C 1.565 177.205 175.800 -0.268 0.000 1.049 390 F CA 0.708 58.576 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 3.898 112.074 108.800 -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 5.068 4.320 0.000 0.000 0.250 392 K C 0.567 176.956 176.600 -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 34.244 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 -0.430 0.000 2.477 393 A HA 0.354 4.674 4.320 0.000 0.000 0.246 393 A C -0.308 176.941 177.584 -0.558 0.000 1.078 393 A CA -0.111 51.548 52.037 -0.630 0.000 0.770 393 A CB 0.352 18.826 19.000 -0.877 0.000 1.011 393 A HN 0.384 nan 8.150 nan 0.000 0.494 394 V N 4.758 124.372 119.914 -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 60.421 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 0.118 nan 4.420 nan 0.000 0.271 395 P C 0.490 177.927 177.300 0.229 0.000 1.244 395 P CA 0.215 63.362 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 1.265 124.244 122.820 0.265 0.000 2.076 396 A HA -0.188 4.133 4.320 0.000 0.000 0.220 396 A C 1.003 178.791 177.584 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 17.984 19.000 0.207 0.000 0.801 396 A HN 0.665 nan 8.150 nan 0.000 0.455 397 D N -3.231 117.365 120.400 0.326 0.000 2.540 397 D HA 0.128 4.768 4.640 0.000 0.000 0.229 397 D C 0.178 176.681 176.300 0.337 0.000 1.250 397 D CA -0.737 53.432 54.000 0.281 0.000 0.817 397 D CB -1.003 39.897 40.800 0.166 0.000 1.060 397 D HN 0.160 nan 8.370 nan 0.000 0.508 398 F N 3.142 123.234 119.950 0.237 0.000 2.460 398 F HA -0.004 4.523 4.527 0.001 0.000 0.413 398 F C 0.778 176.710 175.800 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 1.106 176.569 175.510 -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 -2.129 106.669 108.800 -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 1.408 46.522 45.100 0.023 0.000 0.628 400 G HN 0.888 nan 8.290 nan 0.000 0.544 401 G N -0.505 108.344 108.800 0.082 0.000 2.504 401 G HA2 0.672 4.633 3.960 0.000 0.000 0.257 401 G HA3 0.672 4.633 3.960 0.000 0.000 0.257 401 G C 0.250 175.132 174.900 -0.031 0.000 1.451 401 G CA 1.001 46.103 45.100 0.004 0.000 1.059 401 G HN 1.882 nan 8.290 nan 0.000 0.550 402 S N -1.582 113.908 115.700 -0.351 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 -0.219 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 1.544 121.555 119.950 0.101 0.000 2.546 403 F HA 0.935 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 1.686 110.576 108.800 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 0.422 120.910 120.500 -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 2.108 58.211 56.100 0.004 0.000 1.030 405 R CB -0.419 29.704 30.300 -0.295 0.000 0.932 405 R HN 2.301 nan 8.270 nan 0.000 0.477 406 G N 0.695 109.628 108.800 0.221 0.000 2.527 406 G HA2 -0.287 3.673 3.960 0.000 0.000 0.227 406 G HA3 -0.287 3.673 3.960 0.000 0.000 0.227 406 G C -1.118 173.922 174.900 0.232 0.000 1.291 406 G CA -0.045 45.190 45.100 0.225 0.000 0.904 406 G HN 0.336 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 0.054 176.153 176.300 -0.334 0.000 1.259 407 D CA 0.747 54.660 54.000 -0.146 0.000 0.921 407 D CB 0.847 41.611 40.800 -0.060 0.000 1.201 407 D HN 0.636 nan 8.370 nan 0.000 0.524 408 S N 2.186 117.391 115.700 -0.826 0.000 3.132 408 S HA 0.713 5.183 4.470 0.000 0.000 0.322 408 S C -1.495 172.328 174.600 -1.295 0.000 1.124 408 S CA -0.472 57.250 58.200 -0.796 0.000 0.906 408 S CB 1.306 64.310 63.200 -0.326 0.000 1.349 408 S HN 0.350 nan 8.310 nan 0.000 0.686 409 D N -0.115 119.754 120.400 -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 2.033 42.704 40.800 -0.215 0.000 1.408 409 D HN 0.407 nan 8.370 nan 0.000 0.454 410 E N -0.290 119.811 120.200 -0.165 0.000 2.374 410 E HA 0.421 4.771 4.350 0.000 0.000 0.281 410 E C -1.859 174.884 176.600 0.240 0.000 1.170 410 E CA -0.780 55.682 56.400 0.103 0.000 0.919 410 E CB 0.478 30.279 29.700 0.170 0.000 1.218 410 E HN 0.408 nan 8.360 nan 0.000 0.425 411 W N 2.182 123.628 121.300 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 -0.430 57.135 57.345 0.367 0.000 1.217 411 W CB 0.519 30.233 29.460 0.423 0.000 1.376 411 W HN 0.694 nan 8.180 nan 0.000 0.507 412 T N 0.240 115.094 114.554 0.499 0.000 2.888 412 T HA 0.911 5.262 4.350 0.000 0.000 0.288 412 T C -1.018 173.980 174.700 0.495 0.000 1.063 412 T CA -0.600 61.643 62.100 0.239 0.000 1.010 412 T CB 2.602 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 -2.487 117.586 119.950 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 -0.420 57.500 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 0.066 108.442 108.800 -0.707 0.000 2.356 414 G HA2 0.721 4.682 3.960 0.000 0.000 0.281 414 G HA3 0.721 4.682 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 -0.251 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 -0.460 177.346 177.584 0.370 0.000 1.068 415 A CA -0.094 52.148 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 1.236 121.243 119.800 0.344 0.000 2.511 416 Q HA 0.680 5.020 4.340 0.000 0.000 0.289 416 Q C -1.733 174.369 176.000 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 2.238 121.909 119.600 0.117 0.000 2.530 417 M HA 0.585 5.065 4.480 0.000 0.000 0.307 417 M C -2.024 174.312 176.300 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 34.652 32.600 0.047 0.000 1.711 417 M HN 0.893 nan 8.290 nan 0.000 0.451 418 E N 4.099 124.309 120.200 0.017 0.000 2.343 418 E HA 0.729 5.079 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 -0.661 55.721 56.400 -0.030 0.000 0.757 418 E CB 2.734 32.457 29.700 0.039 0.000 1.218 418 E HN 0.874 nan 8.360 nan 0.000 0.435 419 I N 3.863 124.296 120.570 -0.228 0.000 2.735 419 I HA 0.384 4.555 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 -0.618 60.575 61.300 -0.178 0.000 1.061 419 I CB 0.790 38.762 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 0.840 5.501 4.660 0.000 0.000 0.330 420 W C -1.200 175.455 176.519 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