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 1af6_1_C 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 0.000 176.145 176.094 0.086 0.000 1.182 1 V CA 0.000 62.339 62.300 0.066 0.000 1.235 1 V CB 0.000 31.855 31.823 0.052 0.000 1.184 2 D N 5.881 126.342 120.400 0.103 0.000 2.225 2 D HA 0.379 5.020 4.640 0.002 0.000 0.248 2 D C -0.752 175.584 176.300 0.060 0.000 1.096 2 D CA 0.195 54.234 54.000 0.065 0.000 0.863 2 D CB 1.703 42.613 40.800 0.184 0.000 1.156 2 D HN 0.382 nan 8.370 nan 0.000 0.450 3 F N 4.279 124.102 119.950 -0.212 0.000 2.375 3 F HA 0.284 4.812 4.527 0.002 0.000 0.361 3 F C -0.684 175.030 175.800 -0.144 0.000 1.117 3 F CA -0.443 57.538 58.000 -0.032 0.000 1.037 3 F CB 0.368 39.448 39.000 0.133 0.000 1.192 3 F HN 0.250 nan 8.300 nan 0.000 0.452 4 H N 2.596 121.534 119.070 -0.221 0.000 2.949 4 H HA 0.853 5.410 4.556 0.002 0.000 0.356 4 H C 0.097 174.625 175.328 -1.333 0.000 1.212 4 H CA -0.528 54.999 56.048 -0.869 0.000 1.136 4 H CB 1.750 31.253 29.762 -0.433 0.000 1.869 4 H HN 0.788 nan 8.280 nan 0.000 0.556 5 G N -0.494 107.258 108.800 -1.747 0.000 2.344 5 G HA2 0.257 4.218 3.960 0.002 0.000 0.282 5 G HA3 0.257 4.218 3.960 0.002 0.000 0.282 5 G C -2.361 171.949 174.900 -0.984 0.000 1.281 5 G CA -0.668 43.659 45.100 -1.289 0.000 0.877 5 G HN 0.521 nan 8.290 nan 0.000 0.494 6 Y N 0.137 120.191 120.300 -0.410 0.000 2.504 6 Y HA 0.766 5.317 4.550 0.002 0.000 0.344 6 Y C -0.551 175.588 175.900 0.397 0.000 1.023 6 Y CA -0.040 58.163 58.100 0.172 0.000 1.020 6 Y CB 1.911 40.523 38.460 0.253 0.000 1.282 6 Y HN 1.604 nan 8.280 nan 0.000 0.454 7 A N 5.507 128.024 122.820 -0.505 0.000 2.594 7 A HA 0.881 5.202 4.320 0.002 0.000 0.295 7 A C -1.737 175.605 177.584 -0.404 0.000 1.071 7 A CA -1.007 50.871 52.037 -0.265 0.000 0.685 7 A CB 1.781 20.816 19.000 0.059 0.000 1.285 7 A HN 0.927 nan 8.150 nan 0.000 0.405 8 R N -0.093 120.381 120.500 -0.043 0.000 2.651 8 R HA 0.882 5.223 4.340 0.002 0.000 0.278 8 R C -1.122 175.240 176.300 0.103 0.000 1.010 8 R CA -0.376 55.766 56.100 0.070 0.000 0.896 8 R CB 1.957 32.397 30.300 0.233 0.000 1.211 8 R HN 0.975 nan 8.270 nan 0.000 0.456 9 S N 0.681 116.427 115.700 0.078 0.000 2.548 9 S HA 0.793 5.264 4.470 0.002 0.000 0.278 9 S C -1.215 173.425 174.600 0.066 0.000 1.150 9 S CA 0.095 58.333 58.200 0.063 0.000 0.907 9 S CB 1.724 64.941 63.200 0.029 0.000 1.108 9 S HN 1.134 nan 8.310 nan 0.000 0.459 10 G N 2.004 110.837 108.800 0.054 0.000 2.561 10 G HA2 0.667 4.628 3.960 0.002 0.000 0.310 10 G HA3 0.667 4.628 3.960 0.002 0.000 0.310 10 G C -2.007 172.886 174.900 -0.011 0.000 1.292 10 G CA -0.360 44.777 45.100 0.062 0.000 0.811 10 G HN 1.014 nan 8.290 nan 0.000 0.482 11 I N -0.293 120.252 120.570 -0.042 0.000 2.656 11 I HA 0.754 4.925 4.170 0.002 0.000 0.292 11 I C -0.246 175.650 176.117 -0.367 0.000 1.144 11 I CA -0.585 60.562 61.300 -0.255 0.000 1.038 11 I CB 2.037 39.854 38.000 -0.306 0.000 1.244 11 I HN 1.037 nan 8.210 nan 0.000 0.420 12 G N 5.967 114.395 108.800 -0.619 0.000 2.692 12 G HA2 0.536 4.497 3.960 0.002 0.000 0.291 12 G HA3 0.536 4.497 3.960 0.002 0.000 0.291 12 G C -2.379 172.044 174.900 -0.795 0.000 1.423 12 G CA -0.482 44.320 45.100 -0.496 0.000 0.843 12 G HN 0.550 nan 8.290 nan 0.000 0.486 13 W N 0.154 121.116 121.300 -0.562 0.000 2.936 13 W HA 0.503 5.164 4.660 0.002 0.000 0.338 13 W C -0.639 175.520 176.519 -0.600 0.000 1.121 13 W CA -0.569 56.378 57.345 -0.663 0.000 1.209 13 W CB 2.632 31.434 29.460 -1.098 0.000 1.420 13 W HN 0.422 nan 8.180 nan 0.000 0.516 14 T N 1.334 115.789 114.554 -0.165 0.000 2.799 14 T HA 0.219 4.570 4.350 0.002 0.000 0.286 14 T C 1.268 175.802 174.700 -0.278 0.000 0.973 14 T CA 0.018 62.024 62.100 -0.156 0.000 1.035 14 T CB 1.694 70.535 68.868 -0.044 0.000 0.932 14 T HN 0.619 nan 8.240 nan 0.000 0.469 15 G N 1.961 110.377 108.800 -0.639 0.000 2.469 15 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 15 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 15 G C 1.633 176.364 174.900 -0.281 0.000 1.150 15 G CA 1.165 45.611 45.100 -1.090 0.000 0.763 15 G HN 0.753 nan 8.290 nan 0.000 0.561 16 S N -0.477 115.156 115.700 -0.112 0.000 2.603 16 S HA 0.468 4.939 4.470 0.002 0.000 0.220 16 S C 0.918 175.540 174.600 0.037 0.000 0.967 16 S CA 0.578 58.801 58.200 0.040 0.000 0.920 16 S CB -0.071 63.180 63.200 0.085 0.000 0.773 16 S HN 1.595 nan 8.310 nan 0.000 0.529 17 G N -0.968 107.838 108.800 0.009 0.000 2.453 17 G HA2 0.500 4.461 3.960 0.002 0.000 0.665 17 G HA3 0.500 4.461 3.960 0.002 0.000 0.665 17 G C 0.013 174.928 174.900 0.025 0.000 1.411 17 G CA -0.460 44.662 45.100 0.037 0.000 0.889 17 G HN 1.680 nan 8.290 nan 0.000 0.651 18 G N 0.136 108.960 108.800 0.040 0.000 2.782 18 G HA2 0.355 4.316 3.960 0.002 0.000 0.228 18 G HA3 0.355 4.316 3.960 0.002 0.000 0.228 18 G C 0.323 175.197 174.900 -0.044 0.000 1.372 18 G CA 0.935 46.039 45.100 0.007 0.000 0.862 18 G HN 2.296 nan 8.290 nan 0.000 0.547 19 E N 0.087 120.224 120.200 -0.105 0.000 2.408 19 E HA 0.315 4.666 4.350 0.002 0.000 0.259 19 E C 0.645 177.135 176.600 -0.184 0.000 1.110 19 E CA -0.008 56.267 56.400 -0.209 0.000 0.929 19 E CB 0.578 30.166 29.700 -0.186 0.000 0.971 19 E HN 0.777 nan 8.360 nan 0.000 0.438 20 Q N 0.838 120.498 119.800 -0.235 0.000 2.342 20 Q HA -0.153 4.188 4.340 0.002 0.000 0.330 20 Q C -0.736 175.167 176.000 -0.162 0.000 1.117 20 Q CA 0.978 56.685 55.803 -0.159 0.000 1.010 20 Q CB 0.531 29.201 28.738 -0.113 0.000 1.204 20 Q HN 0.491 nan 8.270 nan 0.000 0.400 21 Q N 1.683 121.359 119.800 -0.205 0.000 2.377 21 Q HA 0.488 4.830 4.340 0.002 0.000 0.271 21 Q C -1.442 174.086 176.000 -0.788 0.000 1.077 21 Q CA -0.826 54.757 55.803 -0.366 0.000 0.820 21 Q CB 2.232 30.820 28.738 -0.250 0.000 1.347 21 Q HN 0.669 nan 8.270 nan 0.000 0.444 22 c N 1.605 119.751 118.600 -0.756 0.000 2.493 22 c HA 0.656 5.227 4.570 0.002 0.000 0.326 22 c C -1.124 172.472 174.090 -0.823 0.000 1.200 22 c CA -0.668 55.194 56.329 -0.778 0.000 1.739 22 c CB 0.225 42.533 42.510 -0.337 0.000 2.300 22 c HN 0.656 nan 8.230 nan 0.000 0.500 23 F N 2.162 122.060 119.950 -0.087 0.000 2.445 23 F HA 0.577 5.105 4.527 0.002 0.000 0.348 23 F C 0.123 175.847 175.800 -0.127 0.000 1.125 23 F CA -0.416 57.485 58.000 -0.165 0.000 0.983 23 F CB 0.844 39.783 39.000 -0.101 0.000 1.198 23 F HN 0.517 nan 8.300 nan 0.000 0.436 24 Q N 1.562 121.330 119.800 -0.053 0.000 2.347 24 Q HA 0.473 4.814 4.340 0.002 0.000 0.271 24 Q C -0.930 174.976 176.000 -0.158 0.000 1.064 24 Q CA -0.648 55.106 55.803 -0.081 0.000 0.800 24 Q CB 2.034 30.703 28.738 -0.115 0.000 1.304 24 Q HN 0.627 nan 8.270 nan 0.000 0.438 25 T N 2.923 117.392 114.554 -0.142 0.000 2.834 25 T HA 0.100 4.451 4.350 0.002 0.000 0.298 25 T C -0.274 174.263 174.700 -0.272 0.000 0.966 25 T CA 0.061 62.042 62.100 -0.198 0.000 1.141 25 T CB 0.518 69.301 68.868 -0.142 0.000 0.905 25 T HN 0.569 nan 8.240 nan 0.000 0.535 26 T N 3.669 118.026 114.554 -0.329 0.000 2.831 26 T HA 0.373 4.724 4.350 0.002 0.000 0.291 26 T C 1.543 175.971 174.700 -0.452 0.000 0.981 26 T CA 0.809 62.681 62.100 -0.380 0.000 1.174 26 T CB 0.149 68.699 68.868 -0.530 0.000 0.929 26 T HN 0.967 nan 8.240 nan 0.000 0.532 27 G N 2.270 110.952 108.800 -0.198 0.000 2.254 27 G HA2 -0.072 3.889 3.960 0.002 0.000 0.225 27 G HA3 -0.072 3.889 3.960 0.002 0.000 0.225 27 G C 0.294 174.989 174.900 -0.342 0.000 1.003 27 G CA -0.158 44.927 45.100 -0.024 0.000 0.622 27 G HN 1.131 nan 8.290 nan 0.000 0.507 28 A N 0.135 122.593 122.820 -0.602 0.000 2.340 28 A HA 0.705 5.026 4.320 0.002 0.000 0.268 28 A C 0.928 177.948 177.584 -0.941 0.000 1.100 28 A CA 0.579 51.832 52.037 -1.306 0.000 0.803 28 A CB 0.437 18.818 19.000 -1.033 0.000 1.043 28 A HN 0.409 nan 8.150 nan 0.000 0.488 29 Q N 0.268 119.326 119.800 -1.237 0.000 2.280 29 Q HA 0.157 4.498 4.340 0.002 0.000 0.202 29 Q C 0.135 176.086 176.000 -0.082 0.000 0.903 29 Q CA 0.511 56.093 55.803 -0.367 0.000 0.948 29 Q CB 0.086 28.844 28.738 0.033 0.000 1.058 29 Q HN 0.850 nan 8.270 nan 0.000 0.493 30 S N -0.079 115.521 115.700 -0.166 0.000 2.643 30 S HA 0.623 5.094 4.470 0.002 0.000 0.270 30 S C -1.492 173.081 174.600 -0.045 0.000 1.166 30 S CA -1.081 57.124 58.200 0.008 0.000 0.815 30 S CB 1.832 65.089 63.200 0.095 0.000 1.139 30 S HN 0.184 nan 8.310 nan 0.000 0.472 31 K N -0.201 120.162 120.400 -0.061 0.000 2.512 31 K HA 0.533 4.854 4.320 0.002 0.000 0.263 31 K C -1.879 174.643 176.600 -0.130 0.000 0.966 31 K CA -0.988 55.282 56.287 -0.028 0.000 0.851 31 K CB 0.879 33.388 32.500 0.014 0.000 1.395 31 K HN 0.572 nan 8.250 nan 0.000 0.440 32 Y N 2.513 122.867 120.300 0.089 0.000 2.587 32 Y HA 0.049 4.600 4.550 0.002 0.000 0.344 32 Y C 1.848 177.783 175.900 0.057 0.000 1.061 32 Y CA -0.045 58.107 58.100 0.086 0.000 1.370 32 Y CB 0.808 39.344 38.460 0.126 0.000 1.163 32 Y HN 0.650 nan 8.280 nan 0.000 0.527 33 R N 2.948 123.486 120.500 0.064 0.000 2.119 33 R HA 0.005 4.346 4.340 0.002 0.000 0.222 33 R C 0.316 176.627 176.300 0.018 0.000 1.088 33 R CA 0.326 56.436 56.100 0.017 0.000 0.984 33 R CB -0.020 30.252 30.300 -0.046 0.000 0.884 33 R HN 0.522 nan 8.270 nan 0.000 0.447 34 L N 2.902 124.161 121.223 0.060 0.000 2.584 34 L HA 0.015 4.356 4.340 0.002 0.000 0.272 34 L C 0.333 177.122 176.870 -0.135 0.000 1.195 34 L CA 1.663 56.505 54.840 0.004 0.000 0.920 34 L CB 0.388 42.498 42.059 0.085 0.000 1.173 34 L HN 0.794 nan 8.230 nan 0.000 0.489 35 G N 3.793 112.304 108.800 -0.481 0.000 2.249 35 G HA2 -0.338 3.623 3.960 0.002 0.000 0.273 35 G HA3 -0.338 3.623 3.960 0.002 0.000 0.273 35 G C 0.343 174.966 174.900 -0.461 0.000 1.036 35 G CA 0.734 45.105 45.100 -1.216 0.000 0.824 35 G HN 0.792 nan 8.290 nan 0.000 0.504 36 N N -0.216 118.348 118.700 -0.226 0.000 2.577 36 N HA 0.176 4.917 4.740 0.002 0.000 0.285 36 N C -0.710 174.754 175.510 -0.076 0.000 1.658 36 N CA -0.121 52.889 53.050 -0.066 0.000 0.865 36 N CB 0.582 39.104 38.487 0.058 0.000 1.419 36 N HN 0.517 nan 8.380 nan 0.000 0.495 37 E N -0.123 120.028 120.200 -0.081 0.000 2.218 37 E HA 0.357 4.708 4.350 0.002 0.000 0.263 37 E C -0.575 176.011 176.600 -0.022 0.000 0.879 37 E CA -0.492 55.887 56.400 -0.035 0.000 0.762 37 E CB 1.340 31.048 29.700 0.013 0.000 1.166 37 E HN 0.204 nan 8.360 nan 0.000 0.415 38 c N 3.727 122.304 118.600 -0.038 0.000 2.647 38 c HA 0.182 4.754 4.570 0.002 0.000 0.296 38 c C -0.106 173.974 174.090 -0.017 0.000 1.403 38 c CA -0.252 56.048 56.329 -0.048 0.000 1.781 38 c CB -1.103 41.347 42.510 -0.101 0.000 2.464 38 c HN 0.598 nan 8.230 nan 0.000 0.559 39 E N -0.983 119.234 120.200 0.029 0.000 2.433 39 E HA 0.281 4.632 4.350 0.002 0.000 0.278 39 E C -1.399 175.268 176.600 0.111 0.000 0.976 39 E CA -0.379 56.057 56.400 0.061 0.000 0.793 39 E CB 0.816 30.563 29.700 0.078 0.000 1.311 39 E HN -0.071 nan 8.360 nan 0.000 0.460 40 T N 1.975 116.596 114.554 0.111 0.000 2.743 40 T HA 0.335 4.686 4.350 0.002 0.000 0.293 40 T C -1.292 173.544 174.700 0.227 0.000 0.945 40 T CA -0.133 62.048 62.100 0.134 0.000 1.030 40 T CB -0.361 68.547 68.868 0.067 0.000 0.912 40 T HN 0.364 nan 8.240 nan 0.000 0.483 41 Y N 2.700 123.097 120.300 0.161 0.000 2.361 41 Y HA 0.617 5.169 4.550 0.002 0.000 0.337 41 Y C -0.837 175.238 175.900 0.291 0.000 0.965 41 Y CA -0.999 57.237 58.100 0.227 0.000 1.091 41 Y CB 1.091 39.701 38.460 0.250 0.000 1.182 41 Y HN 0.716 nan 8.280 nan 0.000 0.450 42 A N 5.226 127.814 122.820 -0.387 0.000 2.455 42 A HA 0.654 4.975 4.320 0.002 0.000 0.300 42 A C -1.539 175.942 177.584 -0.172 0.000 1.040 42 A CA -0.847 51.124 52.037 -0.110 0.000 0.697 42 A CB 1.304 20.346 19.000 0.070 0.000 1.265 42 A HN 0.778 nan 8.150 nan 0.000 0.407 43 E N 1.856 122.084 120.200 0.046 0.000 2.145 43 E HA 0.483 4.834 4.350 0.002 0.000 0.270 43 E C -1.288 175.402 176.600 0.151 0.000 0.906 43 E CA -0.368 56.079 56.400 0.078 0.000 0.761 43 E CB 1.822 31.596 29.700 0.124 0.000 1.116 43 E HN 0.563 nan 8.360 nan 0.000 0.408 44 L N 3.935 125.290 121.223 0.220 0.000 2.276 44 L HA 0.422 4.763 4.340 0.002 0.000 0.286 44 L C -0.200 176.795 176.870 0.207 0.000 1.024 44 L CA -0.595 54.450 54.840 0.343 0.000 0.826 44 L CB 0.693 43.034 42.059 0.470 0.000 1.211 44 L HN 0.293 nan 8.230 nan 0.000 0.422 45 K N 5.296 125.774 120.400 0.129 0.000 2.235 45 K HA 0.669 4.990 4.320 0.002 0.000 0.266 45 K C -1.014 175.692 176.600 0.176 0.000 0.980 45 K CA -0.529 55.785 56.287 0.044 0.000 0.849 45 K CB 2.269 34.721 32.500 -0.080 0.000 1.098 45 K HN 0.459 nan 8.250 nan 0.000 0.445 46 L N 2.202 123.485 121.223 0.100 0.000 2.349 46 L HA 0.575 4.916 4.340 0.002 0.000 0.278 46 L C 0.160 177.004 176.870 -0.042 0.000 0.996 46 L CA -0.648 54.255 54.840 0.105 0.000 0.825 46 L CB 1.959 44.082 42.059 0.106 0.000 1.243 46 L HN 0.789 nan 8.230 nan 0.000 0.412 47 G N 2.063 110.863 108.800 0.001 0.000 2.733 47 G HA2 0.712 4.673 3.960 0.002 0.000 0.288 47 G HA3 0.712 4.673 3.960 0.002 0.000 0.288 47 G C -1.934 172.881 174.900 -0.142 0.000 1.373 47 G CA -0.332 44.682 45.100 -0.144 0.000 0.895 47 G HN 0.438 nan 8.290 nan 0.000 0.479 48 Q N -0.710 118.807 119.800 -0.473 0.000 2.403 48 Q HA 0.274 4.615 4.340 0.002 0.000 0.267 48 Q C -1.443 174.248 176.000 -0.514 0.000 0.991 48 Q CA -0.600 55.028 55.803 -0.292 0.000 0.906 48 Q CB 2.452 31.177 28.738 -0.022 0.000 1.422 48 Q HN 0.622 nan 8.270 nan 0.000 0.400 49 E N 2.599 122.726 120.200 -0.122 0.000 2.104 49 E HA 0.137 4.488 4.350 0.002 0.000 0.278 49 E C 0.528 177.204 176.600 0.127 0.000 1.127 49 E CA -0.060 56.417 56.400 0.128 0.000 0.897 49 E CB 0.634 30.505 29.700 0.286 0.000 1.043 49 E HN 0.523 nan 8.360 nan 0.000 0.410 50 V N 2.523 122.538 119.914 0.168 0.000 3.506 50 V HA 0.282 4.403 4.120 0.002 0.000 0.263 50 V C 0.114 176.382 176.094 0.291 0.000 1.203 50 V CA -0.221 62.178 62.300 0.164 0.000 1.133 50 V CB -0.727 31.152 31.823 0.093 0.000 0.802 50 V HN 0.652 nan 8.190 nan 0.000 0.459 51 W N 0.428 121.805 121.300 0.129 0.000 3.707 51 W HA 0.632 5.293 4.660 0.002 0.000 0.294 51 W C -1.299 175.328 176.519 0.179 0.000 1.248 51 W CA -0.680 56.749 57.345 0.141 0.000 1.217 51 W CB 1.283 30.829 29.460 0.145 0.000 1.306 51 W HN -0.122 nan 8.180 nan 0.000 0.532 52 K N 4.454 124.625 120.400 -0.381 0.000 2.588 52 K HA 0.307 4.628 4.320 0.002 0.000 0.250 52 K C -1.524 174.616 176.600 -0.767 0.000 0.972 52 K CA -0.418 55.624 56.287 -0.409 0.000 0.821 52 K CB 1.849 34.272 32.500 -0.129 0.000 1.249 52 K HN 0.602 nan 8.250 nan 0.000 0.442 53 E N 2.755 122.484 120.200 -0.784 0.000 2.279 53 E HA 0.294 4.645 4.350 0.002 0.000 0.252 53 E C 0.131 176.602 176.600 -0.215 0.000 0.894 53 E CA -0.201 55.888 56.400 -0.519 0.000 0.785 53 E CB 1.629 30.983 29.700 -0.577 0.000 1.237 53 E HN 0.951 nan 8.360 nan 0.000 0.418 54 G N 4.131 112.845 108.800 -0.143 0.000 2.596 54 G HA2 -0.411 3.550 3.960 0.002 0.000 0.304 54 G HA3 -0.411 3.550 3.960 0.002 0.000 0.304 54 G C 0.660 175.529 174.900 -0.052 0.000 1.189 54 G CA 0.713 45.770 45.100 -0.071 0.000 0.986 54 G HN 0.599 nan 8.290 nan 0.000 0.548 55 D N 1.474 121.859 120.400 -0.024 0.000 2.323 55 D HA 0.189 4.830 4.640 0.002 0.000 0.209 55 D C 1.163 177.465 176.300 0.003 0.000 0.973 55 D CA 0.728 54.721 54.000 -0.011 0.000 0.874 55 D CB 0.091 40.888 40.800 -0.005 0.000 0.930 55 D HN 0.450 nan 8.370 nan 0.000 0.521 56 K N 0.027 120.442 120.400 0.026 0.000 2.172 56 K HA 0.486 4.807 4.320 0.002 0.000 0.276 56 K C -0.227 176.468 176.600 0.159 0.000 1.013 56 K CA -0.393 55.955 56.287 0.102 0.000 0.913 56 K CB 1.732 34.374 32.500 0.237 0.000 1.055 56 K HN -0.046 nan 8.250 nan 0.000 0.461 57 S N 1.367 117.162 115.700 0.157 0.000 2.596 57 S HA 0.614 5.085 4.470 0.002 0.000 0.270 57 S C -1.339 173.336 174.600 0.126 0.000 1.155 57 S CA -1.031 57.339 58.200 0.284 0.000 0.827 57 S CB 0.715 64.027 63.200 0.187 0.000 1.130 57 S HN 0.337 nan 8.310 nan 0.000 0.467 58 F N 1.148 121.320 119.950 0.371 0.000 2.493 58 F HA 0.580 5.108 4.527 0.002 0.000 0.329 58 F C -0.732 175.232 175.800 0.274 0.000 1.126 58 F CA -0.603 57.551 58.000 0.256 0.000 0.937 58 F CB 1.697 40.795 39.000 0.163 0.000 1.146 58 F HN 0.755 nan 8.300 nan 0.000 0.442 59 Y N 4.235 124.714 120.300 0.298 0.000 2.364 59 Y HA 0.543 5.094 4.550 0.002 0.000 0.340 59 Y C -1.440 174.629 175.900 0.282 0.000 0.975 59 Y CA -1.456 56.785 58.100 0.234 0.000 1.089 59 Y CB 1.213 39.745 38.460 0.119 0.000 1.192 59 Y HN 0.483 nan 8.280 nan 0.000 0.454 60 F N 5.859 125.607 119.950 -0.337 0.000 2.458 60 F HA 0.541 5.069 4.527 0.002 0.000 0.336 60 F C -1.301 174.375 175.800 -0.207 0.000 1.114 60 F CA -0.720 57.186 58.000 -0.157 0.000 0.987 60 F CB 1.089 40.014 39.000 -0.125 0.000 1.130 60 F HN 0.539 nan 8.300 nan 0.000 0.458 61 D N 2.764 122.771 120.400 -0.655 0.000 2.732 61 D HA 0.531 5.172 4.640 0.002 0.000 0.229 61 D C -1.161 174.715 176.300 -0.707 0.000 1.152 61 D CA -0.037 53.644 54.000 -0.531 0.000 0.854 61 D CB 2.351 43.105 40.800 -0.077 0.000 1.590 61 D HN 0.703 nan 8.370 nan 0.000 0.468 62 T N -0.032 114.196 114.554 -0.544 0.000 2.887 62 T HA 0.686 5.037 4.350 0.002 0.000 0.292 62 T C -0.901 173.581 174.700 -0.363 0.000 1.087 62 T CA -0.989 60.844 62.100 -0.445 0.000 1.009 62 T CB 1.440 70.149 68.868 -0.265 0.000 1.203 62 T HN 0.380 nan 8.240 nan 0.000 0.518 63 N N 0.259 118.698 118.700 -0.435 0.000 2.578 63 N HA 0.484 5.225 4.740 0.002 0.000 0.282 63 N C -2.046 173.282 175.510 -0.303 0.000 1.119 63 N CA -0.623 52.210 53.050 -0.362 0.000 0.948 63 N CB 1.783 39.932 38.487 -0.564 0.000 1.546 63 N HN 0.561 nan 8.380 nan 0.000 0.525 64 V N 2.140 121.999 119.914 -0.093 0.000 2.409 64 V HA 0.798 4.919 4.120 0.002 0.000 0.291 64 V C -0.128 175.890 176.094 -0.127 0.000 1.020 64 V CA -0.559 61.709 62.300 -0.053 0.000 0.848 64 V CB 1.050 32.924 31.823 0.086 0.000 0.990 64 V HN 0.750 nan 8.190 nan 0.000 0.430 65 A N 4.851 127.526 122.820 -0.241 0.000 2.337 65 A HA 0.912 5.233 4.320 0.002 0.000 0.329 65 A C -1.507 175.832 177.584 -0.409 0.000 1.146 65 A CA -0.445 51.460 52.037 -0.219 0.000 0.800 65 A CB 0.956 19.934 19.000 -0.037 0.000 1.220 65 A HN 0.721 nan 8.150 nan 0.000 0.472 66 Y N 0.427 120.636 120.300 -0.151 0.000 2.391 66 Y HA 0.621 5.172 4.550 0.002 0.000 0.341 66 Y C 0.458 176.322 175.900 -0.059 0.000 0.965 66 Y CA -0.480 57.574 58.100 -0.076 0.000 1.067 66 Y CB 2.585 41.005 38.460 -0.067 0.000 1.199 66 Y HN 0.558 nan 8.280 nan 0.000 0.450 67 S N 3.557 119.379 115.700 0.203 0.000 2.756 67 S HA 0.752 5.223 4.470 0.002 0.000 0.303 67 S C -1.174 173.521 174.600 0.158 0.000 1.135 67 S CA -0.542 57.812 58.200 0.256 0.000 1.066 67 S CB -0.115 63.274 63.200 0.314 0.000 1.008 67 S HN 0.602 nan 8.310 nan 0.000 0.482 68 V N 2.397 122.385 119.914 0.125 0.000 3.074 68 V HA 0.921 5.042 4.120 0.002 0.000 0.314 68 V C 0.997 177.121 176.094 0.050 0.000 1.117 68 V CA -0.431 61.910 62.300 0.067 0.000 1.014 68 V CB 1.114 32.956 31.823 0.031 0.000 1.057 68 V HN 0.803 nan 8.190 nan 0.000 0.438 69 A N 0.717 123.552 122.820 0.024 0.000 2.209 69 A HA 0.080 4.401 4.320 0.002 0.000 0.212 69 A C 1.185 178.764 177.584 -0.009 0.000 1.158 69 A CA 0.862 52.903 52.037 0.006 0.000 0.742 69 A CB -1.087 17.912 19.000 -0.003 0.000 0.790 69 A HN 1.748 nan 8.150 nan 0.000 0.472 70 Q N -1.561 118.235 119.800 -0.007 0.000 2.431 70 Q HA -0.270 4.071 4.340 0.002 0.000 0.344 70 Q C -0.265 175.706 176.000 -0.047 0.000 1.384 70 Q CA 1.140 56.929 55.803 -0.023 0.000 0.984 70 Q CB -1.700 27.026 28.738 -0.020 0.000 1.204 70 Q HN 0.518 nan 8.270 nan 0.000 0.392 71 Q N -0.176 119.604 119.800 -0.035 0.000 2.185 71 Q HA 0.366 4.707 4.340 0.002 0.000 0.234 71 Q C -0.271 175.716 176.000 -0.021 0.000 0.819 71 Q CA 0.286 56.062 55.803 -0.045 0.000 0.961 71 Q CB 0.943 29.658 28.738 -0.039 0.000 1.140 71 Q HN 0.561 nan 8.270 nan 0.000 0.492 72 N N -0.409 118.290 118.700 -0.001 0.000 2.825 72 N HA 0.030 4.771 4.740 0.002 0.000 0.253 72 N C -0.033 175.498 175.510 0.035 0.000 1.426 72 N CA -0.261 52.805 53.050 0.027 0.000 0.851 72 N CB 1.812 40.334 38.487 0.058 0.000 1.470 72 N HN -0.172 nan 8.380 nan 0.000 0.517 73 D N -0.098 120.342 120.400 0.067 0.000 2.087 73 D HA -0.099 4.542 4.640 0.002 0.000 0.201 73 D C 0.116 176.480 176.300 0.106 0.000 0.980 73 D CA 0.965 55.011 54.000 0.076 0.000 0.849 73 D CB 0.011 40.871 40.800 0.100 0.000 1.001 73 D HN 0.428 nan 8.370 nan 0.000 0.452 74 W N 2.621 123.914 121.300 -0.011 0.000 2.659 74 W HA 0.243 4.905 4.660 0.002 0.000 0.342 74 W C -0.964 175.554 176.519 -0.002 0.000 1.287 74 W CA -0.038 57.302 57.345 -0.008 0.000 1.460 74 W CB -0.304 29.152 29.460 -0.006 0.000 1.503 74 W HN 0.105 nan 8.180 nan 0.000 0.483 75 E N 4.558 124.614 120.200 -0.241 0.000 2.255 75 E HA 0.380 4.731 4.350 0.002 0.000 0.245 75 E C -0.165 176.273 176.600 -0.271 0.000 0.909 75 E CA -0.459 55.854 56.400 -0.145 0.000 0.747 75 E CB 1.165 30.826 29.700 -0.064 0.000 1.215 75 E HN 0.401 nan 8.360 nan 0.000 0.424 76 A N 2.935 125.620 122.820 -0.225 0.000 2.440 76 A HA 0.464 4.785 4.320 0.002 0.000 0.251 76 A C 0.220 177.781 177.584 -0.038 0.000 1.089 76 A CA 0.194 52.137 52.037 -0.156 0.000 0.779 76 A CB 1.029 20.057 19.000 0.046 0.000 1.022 76 A HN 0.462 nan 8.150 nan 0.000 0.492 77 T N 0.480 115.026 114.554 -0.012 0.000 2.792 77 T HA 0.410 4.761 4.350 0.002 0.000 0.303 77 T C -1.876 172.844 174.700 0.033 0.000 1.310 77 T CA -0.752 61.366 62.100 0.030 0.000 1.007 77 T CB 1.201 70.107 68.868 0.064 0.000 1.335 77 T HN 0.571 nan 8.240 nan 0.000 0.504 78 D N 4.080 124.492 120.400 0.019 0.000 2.396 78 D HA 0.349 4.990 4.640 0.002 0.000 0.225 78 D C -1.950 174.322 176.300 -0.047 0.000 1.121 78 D CA -0.960 53.037 54.000 -0.005 0.000 0.853 78 D CB 1.372 42.170 40.800 -0.004 0.000 1.043 78 D HN 0.385 nan 8.370 nan 0.000 0.500 79 P HA 0.199 nan 4.420 nan 0.000 0.271 79 P C -0.831 176.369 177.300 -0.167 0.000 1.218 79 P CA -0.514 62.389 63.100 -0.329 0.000 0.780 79 P CB 0.948 32.303 31.700 -0.574 0.000 0.901 80 A N 2.958 125.685 122.820 -0.154 0.000 2.289 80 A HA 0.369 4.690 4.320 0.002 0.000 0.298 80 A C -0.695 176.893 177.584 0.006 0.000 1.208 80 A CA -0.522 51.494 52.037 -0.035 0.000 0.845 80 A CB -0.312 18.688 19.000 0.001 0.000 1.125 80 A HN 0.501 nan 8.150 nan 0.000 0.517 81 F N 3.623 123.513 119.950 -0.099 0.000 2.406 81 F HA 0.334 4.862 4.527 0.002 0.000 0.358 81 F C 1.175 176.929 175.800 -0.076 0.000 1.161 81 F CA -0.563 57.382 58.000 -0.092 0.000 1.185 81 F CB 0.411 39.370 39.000 -0.068 0.000 1.421 81 F HN 0.756 nan 8.300 nan 0.000 0.576 82 R N 2.075 122.363 120.500 -0.353 0.000 2.140 82 R HA 0.147 4.488 4.340 0.002 0.000 0.213 82 R C -0.187 175.825 176.300 -0.480 0.000 1.059 82 R CA 0.584 56.508 56.100 -0.293 0.000 1.000 82 R CB 0.266 30.485 30.300 -0.136 0.000 0.910 82 R HN 0.488 nan 8.270 nan 0.000 0.455 83 E N -0.345 119.416 120.200 -0.731 0.000 2.293 83 E HA 0.597 4.948 4.350 0.002 0.000 0.270 83 E C -1.535 174.662 176.600 -0.671 0.000 0.879 83 E CA -0.698 55.320 56.400 -0.637 0.000 0.756 83 E CB 2.428 31.717 29.700 -0.685 0.000 1.208 83 E HN 0.129 nan 8.360 nan 0.000 0.428 84 A N 3.156 125.758 122.820 -0.364 0.000 2.626 84 A HA 0.412 4.733 4.320 0.002 0.000 0.293 84 A C -1.331 176.288 177.584 0.059 0.000 1.111 84 A CA -0.861 51.104 52.037 -0.121 0.000 0.874 84 A CB -0.060 19.006 19.000 0.110 0.000 1.451 84 A HN 0.731 nan 8.150 nan 0.000 0.396 85 N N -0.506 118.238 118.700 0.073 0.000 2.494 85 N HA 0.697 5.438 4.740 0.002 0.000 0.270 85 N C -1.553 174.126 175.510 0.282 0.000 1.285 85 N CA -0.779 52.383 53.050 0.187 0.000 0.812 85 N CB 1.956 40.532 38.487 0.149 0.000 1.557 85 N HN 0.204 nan 8.380 nan 0.000 0.487 86 V N 0.483 120.588 119.914 0.317 0.000 2.555 86 V HA 0.449 4.570 4.120 0.002 0.000 0.302 86 V C -0.721 175.579 176.094 0.343 0.000 1.038 86 V CA -0.532 61.978 62.300 0.350 0.000 0.887 86 V CB 1.423 33.435 31.823 0.314 0.000 0.991 86 V HN 0.681 nan 8.190 nan 0.000 0.434 87 Q N 2.405 122.401 119.800 0.327 0.000 2.341 87 Q HA 0.597 4.938 4.340 0.002 0.000 0.268 87 Q C 0.144 176.230 176.000 0.144 0.000 1.013 87 Q CA -0.359 55.595 55.803 0.251 0.000 0.798 87 Q CB 2.125 30.965 28.738 0.171 0.000 1.253 87 Q HN 0.936 nan 8.270 nan 0.000 0.457 88 G N 3.452 112.258 108.800 0.010 0.000 2.428 88 G HA2 0.337 4.298 3.960 0.002 0.000 0.320 88 G HA3 0.337 4.298 3.960 0.002 0.000 0.320 88 G C -0.572 174.187 174.900 -0.236 0.000 1.098 88 G CA -0.606 44.266 45.100 -0.380 0.000 0.984 88 G HN 0.361 nan 8.290 nan 0.000 0.444 89 K N 2.333 122.608 120.400 -0.210 0.000 2.206 89 K HA 0.358 4.679 4.320 0.002 0.000 0.264 89 K C -0.177 176.360 176.600 -0.104 0.000 0.967 89 K CA -1.082 55.142 56.287 -0.105 0.000 0.844 89 K CB 1.475 33.945 32.500 -0.050 0.000 1.099 89 K HN 0.364 nan 8.250 nan 0.000 0.441 90 N N 1.532 120.180 118.700 -0.085 0.000 2.780 90 N HA -0.152 4.589 4.740 0.002 0.000 0.248 90 N C 0.160 175.619 175.510 -0.085 0.000 1.102 90 N CA 0.479 53.487 53.050 -0.070 0.000 0.697 90 N CB -1.284 37.181 38.487 -0.035 0.000 1.028 90 N HN 0.647 nan 8.380 nan 0.000 0.554 91 L N -0.788 120.354 121.223 -0.135 0.000 2.463 91 L HA 0.266 4.607 4.340 0.002 0.000 0.219 91 L C 0.853 177.618 176.870 -0.175 0.000 1.088 91 L CA 0.544 55.300 54.840 -0.140 0.000 0.849 91 L CB 0.186 42.129 42.059 -0.193 0.000 1.012 91 L HN 0.109 nan 8.230 nan 0.000 0.468 92 I N 0.393 120.821 120.570 -0.238 0.000 2.306 92 I HA 0.063 4.234 4.170 0.002 0.000 0.288 92 I C 0.935 176.844 176.117 -0.346 0.000 1.036 92 I CA -0.178 60.872 61.300 -0.416 0.000 1.221 92 I CB 1.417 39.078 38.000 -0.566 0.000 1.385 92 I HN 0.114 nan 8.210 nan 0.000 0.472 93 E N 4.712 124.762 120.200 -0.249 0.000 2.085 93 E HA -0.247 4.104 4.350 0.002 0.000 0.194 93 E C 1.299 177.914 176.600 0.025 0.000 0.994 93 E CA 1.671 58.031 56.400 -0.066 0.000 0.801 93 E CB -0.140 29.574 29.700 0.025 0.000 0.743 93 E HN 0.881 nan 8.360 nan 0.000 0.453 94 W N 0.972 122.278 121.300 0.011 0.000 3.077 94 W HA 0.218 4.879 4.660 0.002 0.000 0.245 94 W C 0.055 176.578 176.519 0.007 0.000 1.316 94 W CA 0.064 57.415 57.345 0.009 0.000 1.537 94 W CB -0.118 29.348 29.460 0.010 0.000 1.131 94 W HN -0.177 nan 8.180 nan 0.000 0.695 95 L N 3.670 124.874 121.223 -0.032 0.000 2.594 95 L HA 0.349 4.691 4.340 0.002 0.000 0.245 95 L C -2.154 174.694 176.870 -0.036 0.000 1.460 95 L CA -1.963 52.878 54.840 0.001 0.000 0.865 95 L CB 0.562 42.592 42.059 -0.048 0.000 1.131 95 L HN -0.369 nan 8.230 nan 0.000 0.506 96 P HA 0.070 nan 4.420 nan 0.000 0.265 96 P C 1.012 178.301 177.300 -0.019 0.000 1.193 96 P CA 0.962 64.054 63.100 -0.013 0.000 0.765 96 P CB 1.268 32.973 31.700 0.007 0.000 0.823 97 G N 1.740 110.523 108.800 -0.028 0.000 2.205 97 G HA2 -0.254 3.707 3.960 0.002 0.000 0.261 97 G HA3 -0.254 3.707 3.960 0.002 0.000 0.261 97 G C 0.341 175.223 174.900 -0.031 0.000 0.980 97 G CA 0.414 45.497 45.100 -0.029 0.000 0.632 97 G HN 0.912 nan 8.290 nan 0.000 0.533 98 S N -0.293 115.387 115.700 -0.032 0.000 2.601 98 S HA 0.712 5.183 4.470 0.002 0.000 0.271 98 S C -0.047 174.542 174.600 -0.018 0.000 1.305 98 S CA 0.589 58.778 58.200 -0.018 0.000 1.022 98 S CB 2.120 65.310 63.200 -0.016 0.000 0.940 98 S HN 0.557 nan 8.310 nan 0.000 0.525 99 T N 2.553 117.124 114.554 0.028 0.000 2.829 99 T HA 0.546 4.897 4.350 0.002 0.000 0.280 99 T C -0.032 174.746 174.700 0.129 0.000 0.999 99 T CA -0.633 61.501 62.100 0.057 0.000 0.983 99 T CB 0.531 69.446 68.868 0.079 0.000 0.968 99 T HN 0.725 nan 8.240 nan 0.000 0.446 100 I N 1.282 121.899 120.570 0.079 0.000 2.392 100 I HA 0.863 5.034 4.170 0.002 0.000 0.295 100 I C -0.586 175.651 176.117 0.200 0.000 0.985 100 I CA -0.861 60.481 61.300 0.071 0.000 1.221 100 I CB 1.253 39.235 38.000 -0.029 0.000 1.366 100 I HN 0.682 nan 8.210 nan 0.000 0.467 101 W N 4.088 125.386 121.300 -0.003 0.000 3.118 101 W HA 0.891 5.552 4.660 0.002 0.000 0.328 101 W C -1.854 174.667 176.519 0.003 0.000 1.239 101 W CA -1.464 55.892 57.345 0.019 0.000 1.176 101 W CB 1.200 30.676 29.460 0.027 0.000 1.433 101 W HN 0.860 nan 8.180 nan 0.000 0.562 102 A N 1.339 124.289 122.820 0.218 0.000 2.589 102 A HA 0.904 5.225 4.320 0.002 0.000 0.296 102 A C -0.224 177.508 177.584 0.247 0.000 1.062 102 A CA 0.019 52.085 52.037 0.047 0.000 0.686 102 A CB 1.058 20.024 19.000 -0.056 0.000 1.282 102 A HN 2.378 nan 8.150 nan 0.000 0.404 103 G N 0.590 109.511 108.800 0.202 0.000 2.343 103 G HA2 0.228 4.189 3.960 0.002 0.000 0.465 103 G HA3 0.228 4.189 3.960 0.002 0.000 0.465 103 G C -1.228 173.786 174.900 0.190 0.000 1.282 103 G CA -0.810 44.396 45.100 0.177 0.000 0.996 103 G HN 0.824 nan 8.290 nan 0.000 0.521 104 K N 0.356 120.804 120.400 0.080 0.000 2.297 104 K HA 0.549 4.870 4.320 0.002 0.000 0.286 104 K C 0.302 176.872 176.600 -0.049 0.000 1.053 104 K CA -0.169 56.127 56.287 0.016 0.000 0.940 104 K CB 1.665 34.125 32.500 -0.067 0.000 1.019 104 K HN 0.669 nan 8.250 nan 0.000 0.475 105 R N 2.601 123.089 120.500 -0.020 0.000 2.626 105 R HA 0.238 4.579 4.340 0.002 0.000 0.274 105 R C -1.263 175.046 176.300 0.016 0.000 1.031 105 R CA -0.700 55.324 56.100 -0.127 0.000 0.898 105 R CB 0.964 31.097 30.300 -0.278 0.000 1.222 105 R HN 0.313 nan 8.270 nan 0.000 0.455 106 F N 4.162 123.986 119.950 -0.211 0.000 2.494 106 F HA 0.126 4.654 4.527 0.002 0.000 0.351 106 F C -0.134 175.523 175.800 -0.237 0.000 1.205 106 F CA -0.457 57.415 58.000 -0.214 0.000 1.125 106 F CB -0.276 38.585 39.000 -0.231 0.000 1.268 106 F HN 0.354 nan 8.300 nan 0.000 0.593 107 Y N 4.087 124.281 120.300 -0.176 0.000 2.477 107 Y HA 0.216 4.767 4.550 0.002 0.000 0.349 107 Y C 0.652 176.376 175.900 -0.294 0.000 0.977 107 Y CA -0.876 57.039 58.100 -0.308 0.000 1.214 107 Y CB 0.124 38.431 38.460 -0.256 0.000 1.124 107 Y HN 0.621 nan 8.280 nan 0.000 0.521 108 Q N 4.469 123.825 119.800 -0.740 0.000 2.429 108 Q HA -0.304 4.037 4.340 0.002 0.000 0.365 108 Q C -0.481 175.247 176.000 -0.454 0.000 1.384 108 Q CA 0.751 56.138 55.803 -0.695 0.000 1.089 108 Q CB -0.701 27.440 28.738 -0.995 0.000 1.264 108 Q HN 0.724 nan 8.270 nan 0.000 0.342 109 R N 1.212 121.516 120.500 -0.327 0.000 2.441 109 R HA 0.333 4.674 4.340 0.002 0.000 0.284 109 R C -0.120 176.069 176.300 -0.185 0.000 1.070 109 R CA -0.287 55.697 56.100 -0.194 0.000 1.047 109 R CB 0.791 31.006 30.300 -0.142 0.000 1.016 109 R HN 0.310 nan 8.270 nan 0.000 0.477 110 H N 2.192 121.034 119.070 -0.380 0.000 2.539 110 H HA 0.170 4.727 4.556 0.002 0.000 0.332 110 H C -0.615 174.199 175.328 -0.855 0.000 1.031 110 H CA -0.820 54.880 56.048 -0.579 0.000 1.206 110 H CB 1.677 31.041 29.762 -0.663 0.000 1.446 110 H HN 0.695 nan 8.280 nan 0.000 0.496 111 D N 1.740 121.826 120.400 -0.523 0.000 2.531 111 D HA 0.238 4.879 4.640 0.002 0.000 0.244 111 D C -0.749 175.465 176.300 -0.143 0.000 1.090 111 D CA -0.849 52.808 54.000 -0.573 0.000 0.989 111 D CB 2.054 42.055 40.800 -1.331 0.000 1.433 111 D HN 0.158 nan 8.370 nan 0.000 0.492 112 V N 1.836 121.670 119.914 -0.133 0.000 2.311 112 V HA 0.087 4.208 4.120 0.002 0.000 0.275 112 V C 1.318 177.397 176.094 -0.025 0.000 1.022 112 V CA -0.520 61.696 62.300 -0.141 0.000 0.830 112 V CB 0.353 32.060 31.823 -0.194 0.000 1.012 112 V HN 0.755 nan 8.190 nan 0.000 0.452 113 H N 5.810 124.916 119.070 0.059 0.000 2.289 113 H HA -0.272 4.286 4.556 0.002 0.000 0.294 113 H C 2.077 177.437 175.328 0.053 0.000 1.095 113 H CA 3.099 59.197 56.048 0.084 0.000 1.256 113 H CB 0.154 30.069 29.762 0.255 0.000 1.359 113 H HN 0.682 nan 8.280 nan 0.000 0.487 114 M N 0.101 119.698 119.600 -0.004 0.000 2.374 114 M HA 0.003 4.484 4.480 0.002 0.000 0.264 114 M C 1.403 177.623 176.300 -0.133 0.000 1.067 114 M CA 1.965 57.245 55.300 -0.033 0.000 1.103 114 M CB -0.191 32.492 32.600 0.139 0.000 1.402 114 M HN 0.468 nan 8.290 nan 0.000 0.444 115 I N -2.823 117.633 120.570 -0.190 0.000 3.974 115 I HA 0.343 4.514 4.170 0.002 0.000 0.334 115 I C -0.251 175.798 176.117 -0.114 0.000 1.437 115 I CA -0.409 60.730 61.300 -0.269 0.000 1.113 115 I CB -0.254 37.498 38.000 -0.414 0.000 1.063 115 I HN 0.054 nan 8.210 nan 0.000 0.400 116 D N 2.331 122.645 120.400 -0.144 0.000 2.697 116 D HA -0.295 4.346 4.640 0.002 0.000 0.235 116 D C -0.877 175.439 176.300 0.026 0.000 1.167 116 D CA 0.873 54.802 54.000 -0.117 0.000 0.656 116 D CB -0.963 39.782 40.800 -0.092 0.000 1.025 116 D HN 0.520 nan 8.370 nan 0.000 0.419 117 F N 1.750 121.592 119.950 -0.180 0.000 2.460 117 F HA 0.446 4.974 4.527 0.002 0.000 0.341 117 F C -1.094 174.637 175.800 -0.115 0.000 1.130 117 F CA -0.986 56.983 58.000 -0.052 0.000 0.962 117 F CB 0.731 39.727 39.000 -0.007 0.000 1.171 117 F HN -0.131 nan 8.300 nan 0.000 0.436 118 Y N 6.483 126.456 120.300 -0.546 0.000 2.327 118 Y HA 0.183 4.734 4.550 0.002 0.000 0.336 118 Y C 0.360 175.834 175.900 -0.710 0.000 1.035 118 Y CA -0.168 57.620 58.100 -0.519 0.000 1.165 118 Y CB 0.558 38.773 38.460 -0.408 0.000 1.181 118 Y HN 0.660 nan 8.280 nan 0.000 0.494 119 Y N -0.641 119.460 120.300 -0.333 0.000 2.442 119 Y HA 0.290 4.841 4.550 0.002 0.000 0.250 119 Y C -0.239 175.682 175.900 0.036 0.000 1.113 119 Y CA -0.984 56.977 58.100 -0.233 0.000 1.273 119 Y CB 0.478 38.902 38.460 -0.061 0.000 1.138 119 Y HN 0.477 nan 8.280 nan 0.000 0.522 120 W N 2.972 124.052 121.300 -0.366 0.000 2.538 120 W HA 0.481 5.142 4.660 0.002 0.000 0.291 120 W C -2.028 174.379 176.519 -0.186 0.000 1.020 120 W CA -1.700 55.492 57.345 -0.254 0.000 1.375 120 W CB 1.143 30.370 29.460 -0.390 0.000 1.247 120 W HN 0.042 nan 8.180 nan 0.000 0.377 121 D N 5.053 125.482 120.400 0.048 0.000 2.386 121 D HA 0.237 4.879 4.640 0.002 0.000 0.247 121 D C 0.275 176.529 176.300 -0.077 0.000 1.336 121 D CA -0.239 53.698 54.000 -0.104 0.000 0.976 121 D CB 0.639 41.332 40.800 -0.179 0.000 1.257 121 D HN 0.378 nan 8.370 nan 0.000 0.570 122 I N 0.038 120.566 120.570 -0.070 0.000 3.914 122 I HA 0.369 4.540 4.170 0.002 0.000 0.333 122 I C 0.118 176.220 176.117 -0.025 0.000 1.449 122 I CA -0.532 60.750 61.300 -0.030 0.000 1.135 122 I CB 0.400 38.403 38.000 0.004 0.000 1.073 122 I HN -0.034 nan 8.210 nan 0.000 0.401 123 S N 2.036 117.709 115.700 -0.044 0.000 2.558 123 S HA 0.512 4.983 4.470 0.002 0.000 0.287 123 S C 0.585 175.190 174.600 0.009 0.000 1.321 123 S CA 0.620 58.825 58.200 0.008 0.000 1.048 123 S CB 0.683 63.864 63.200 -0.030 0.000 0.844 123 S HN 0.849 nan 8.310 nan 0.000 0.512 124 G N 2.344 111.173 108.800 0.048 0.000 2.344 124 G HA2 0.336 4.297 3.960 0.002 0.000 0.282 124 G HA3 0.336 4.297 3.960 0.002 0.000 0.282 124 G C -3.599 171.330 174.900 0.047 0.000 1.281 124 G CA -1.017 44.099 45.100 0.025 0.000 0.877 124 G HN 0.455 nan 8.290 nan 0.000 0.494 125 P HA 0.481 nan 4.420 nan 0.000 0.265 125 P C 0.444 177.756 177.300 0.020 0.000 1.193 125 P CA 1.134 64.251 63.100 0.028 0.000 0.765 125 P CB 1.198 32.896 31.700 -0.003 0.000 0.823 126 G N 0.511 109.338 108.800 0.044 0.000 2.489 126 G HA2 0.684 4.645 3.960 0.002 0.000 0.305 126 G HA3 0.684 4.645 3.960 0.002 0.000 0.305 126 G C -2.131 172.527 174.900 -0.403 0.000 1.311 126 G CA -0.053 44.986 45.100 -0.101 0.000 0.813 126 G HN 0.600 nan 8.290 nan 0.000 0.480 127 A N -1.968 120.324 122.820 -0.881 0.000 2.601 127 A HA 1.095 5.416 4.320 0.002 0.000 0.291 127 A C -0.146 176.566 177.584 -1.454 0.000 1.075 127 A CA 0.411 51.650 52.037 -1.331 0.000 0.671 127 A CB 1.467 20.092 19.000 -0.626 0.000 1.277 127 A HN 2.579 nan 8.150 nan 0.000 0.417 128 G N -1.287 106.576 108.800 -1.562 0.000 2.430 128 G HA2 0.638 4.599 3.960 0.002 0.000 0.300 128 G HA3 0.638 4.599 3.960 0.002 0.000 0.300 128 G C -2.399 172.259 174.900 -0.403 0.000 1.330 128 G CA -0.123 44.514 45.100 -0.771 0.000 0.813 128 G HN 1.892 nan 8.290 nan 0.000 0.487 129 L N 0.506 121.694 121.223 -0.059 0.000 2.415 129 L HA 0.747 5.089 4.340 0.002 0.000 0.268 129 L C -0.315 176.651 176.870 0.160 0.000 0.984 129 L CA -0.667 54.204 54.840 0.051 0.000 0.853 129 L CB 1.470 43.534 42.059 0.008 0.000 1.215 129 L HN 0.706 nan 8.230 nan 0.000 0.419 130 E N 3.197 123.533 120.200 0.225 0.000 2.212 130 E HA 0.403 4.754 4.350 0.002 0.000 0.270 130 E C -0.214 176.449 176.600 0.104 0.000 0.956 130 E CA -0.543 55.992 56.400 0.225 0.000 0.825 130 E CB 0.919 30.788 29.700 0.281 0.000 1.167 130 E HN 0.711 nan 8.360 nan 0.000 0.400 131 N N 1.790 120.531 118.700 0.068 0.000 2.738 131 N HA -0.196 4.545 4.740 0.002 0.000 0.249 131 N C -1.100 174.416 175.510 0.010 0.000 1.047 131 N CA 0.315 53.375 53.050 0.017 0.000 0.707 131 N CB -1.116 37.365 38.487 -0.010 0.000 0.937 131 N HN 0.412 nan 8.380 nan 0.000 0.545 132 I N 0.119 120.701 120.570 0.021 0.000 2.452 132 I HA 0.022 4.193 4.170 0.002 0.000 0.287 132 I C 0.727 176.832 176.117 -0.021 0.000 1.079 132 I CA -0.182 61.126 61.300 0.013 0.000 1.387 132 I CB 0.415 38.436 38.000 0.036 0.000 1.404 132 I HN 0.174 nan 8.210 nan 0.000 0.522 133 D N 6.438 126.824 120.400 -0.022 0.000 2.358 133 D HA 0.037 4.678 4.640 0.002 0.000 0.258 133 D C 0.217 176.474 176.300 -0.072 0.000 1.223 133 D CA 0.352 54.323 54.000 -0.049 0.000 0.886 133 D CB 1.391 42.176 40.800 -0.026 0.000 1.120 133 D HN 0.228 nan 8.370 nan 0.000 0.482 134 V N 3.775 123.586 119.914 -0.171 0.000 3.176 134 V HA 0.308 4.429 4.120 0.002 0.000 0.332 134 V C 1.454 177.361 176.094 -0.312 0.000 1.414 134 V CA 0.796 62.950 62.300 -0.245 0.000 1.133 134 V CB 0.061 31.684 31.823 -0.333 0.000 1.088 134 V HN 0.924 nan 8.190 nan 0.000 0.473 135 G N 1.857 110.552 108.800 -0.175 0.000 4.365 135 G HA2 -0.388 3.573 3.960 0.002 0.000 0.214 135 G HA3 -0.388 3.573 3.960 0.002 0.000 0.214 135 G C 0.579 175.474 174.900 -0.009 0.000 1.450 135 G CA 0.673 45.752 45.100 -0.036 0.000 0.937 135 G HN 0.820 nan 8.290 nan 0.000 0.625 136 F N 1.949 121.921 119.950 0.037 0.000 2.692 136 F HA 0.635 5.163 4.527 0.002 0.000 0.303 136 F C 0.947 176.772 175.800 0.041 0.000 1.114 136 F CA 0.152 58.174 58.000 0.036 0.000 1.361 136 F CB 0.105 39.128 39.000 0.038 0.000 1.063 136 F HN 1.003 nan 8.300 nan 0.000 0.550 137 G N 0.153 108.730 108.800 -0.371 0.000 2.320 137 G HA2 0.362 4.323 3.960 0.002 0.000 0.296 137 G HA3 0.362 4.323 3.960 0.002 0.000 0.296 137 G C -1.916 172.845 174.900 -0.231 0.000 1.306 137 G CA -1.291 43.675 45.100 -0.224 0.000 0.836 137 G HN -0.067 nan 8.290 nan 0.000 0.517 138 K N 0.192 120.524 120.400 -0.113 0.000 2.274 138 K HA 0.613 4.934 4.320 0.002 0.000 0.262 138 K C -1.067 175.514 176.600 -0.032 0.000 0.961 138 K CA -0.724 55.519 56.287 -0.073 0.000 0.833 138 K CB 2.230 34.705 32.500 -0.042 0.000 1.102 138 K HN 0.451 nan 8.250 nan 0.000 0.436 139 L N 1.203 122.413 121.223 -0.021 0.000 2.309 139 L HA 0.449 4.790 4.340 0.002 0.000 0.282 139 L C -0.691 176.224 176.870 0.075 0.000 1.036 139 L CA 0.223 55.084 54.840 0.036 0.000 0.806 139 L CB 1.673 43.748 42.059 0.026 0.000 1.220 139 L HN 0.493 nan 8.230 nan 0.000 0.429 140 S N 5.244 121.017 115.700 0.122 0.000 2.557 140 S HA 0.735 5.206 4.470 0.002 0.000 0.291 140 S C -1.027 173.690 174.600 0.194 0.000 1.116 140 S CA -0.551 57.754 58.200 0.174 0.000 0.992 140 S CB 1.378 64.707 63.200 0.215 0.000 1.028 140 S HN 0.540 nan 8.310 nan 0.000 0.484 141 L N 2.368 123.694 121.223 0.172 0.000 2.346 141 L HA 0.962 5.303 4.340 0.002 0.000 0.276 141 L C -0.164 176.746 176.870 0.066 0.000 1.006 141 L CA -0.664 54.253 54.840 0.128 0.000 0.817 141 L CB 1.719 43.830 42.059 0.087 0.000 1.272 141 L HN 0.754 nan 8.230 nan 0.000 0.421 142 A N 2.245 125.073 122.820 0.014 0.000 2.594 142 A HA 0.940 5.261 4.320 0.002 0.000 0.295 142 A C -1.489 176.029 177.584 -0.110 0.000 1.071 142 A CA -0.450 51.497 52.037 -0.151 0.000 0.685 142 A CB 1.966 20.737 19.000 -0.381 0.000 1.285 142 A HN 0.766 nan 8.150 nan 0.000 0.405 143 A N 0.835 123.534 122.820 -0.203 0.000 2.343 143 A HA 0.889 5.210 4.320 0.002 0.000 0.308 143 A C -0.084 177.344 177.584 -0.259 0.000 1.092 143 A CA 0.159 52.066 52.037 -0.216 0.000 0.751 143 A CB 0.975 19.911 19.000 -0.107 0.000 1.203 143 A HN 2.075 nan 8.150 nan 0.000 0.452 144 T N -0.540 113.854 114.554 -0.267 0.000 2.907 144 T HA 0.833 5.184 4.350 0.002 0.000 0.290 144 T C -0.435 174.135 174.700 -0.216 0.000 1.066 144 T CA -0.838 61.154 62.100 -0.180 0.000 1.012 144 T CB 1.709 70.519 68.868 -0.095 0.000 1.184 144 T HN 0.888 nan 8.240 nan 0.000 0.522 145 R N 0.407 120.820 120.500 -0.144 0.000 2.750 145 R HA 0.778 5.119 4.340 0.002 0.000 0.281 145 R C -0.847 175.390 176.300 -0.105 0.000 0.972 145 R CA -0.101 55.914 56.100 -0.141 0.000 0.912 145 R CB 1.830 32.063 30.300 -0.111 0.000 1.187 145 R HN 1.135 nan 8.270 nan 0.000 0.464 146 S N 0.987 116.622 115.700 -0.109 0.000 2.651 146 S HA 0.773 5.244 4.470 0.002 0.000 0.279 146 S C -1.301 173.253 174.600 -0.078 0.000 1.148 146 S CA -0.409 57.740 58.200 -0.084 0.000 0.837 146 S CB 1.560 64.709 63.200 -0.084 0.000 1.138 146 S HN 0.982 nan 8.310 nan 0.000 0.478 147 S N 0.009 115.674 115.700 -0.058 0.000 2.572 147 S HA 0.547 5.018 4.470 0.002 0.000 0.274 147 S C -1.338 173.243 174.600 -0.031 0.000 1.150 147 S CA -0.764 57.407 58.200 -0.049 0.000 0.944 147 S CB 1.262 64.435 63.200 -0.045 0.000 1.071 147 S HN 0.796 nan 8.310 nan 0.000 0.479 148 E N 1.713 121.901 120.200 -0.021 0.000 2.343 148 E HA 0.533 4.884 4.350 0.002 0.000 0.269 148 E C 1.238 177.858 176.600 0.034 0.000 1.047 148 E CA -0.292 56.111 56.400 0.006 0.000 0.874 148 E CB 1.077 30.781 29.700 0.007 0.000 1.033 148 E HN 0.790 nan 8.360 nan 0.000 0.409 149 A N 2.782 125.638 122.820 0.060 0.000 1.978 149 A HA -0.029 4.292 4.320 0.002 0.000 0.220 149 A C 1.067 178.696 177.584 0.075 0.000 1.170 149 A CA 1.821 53.885 52.037 0.045 0.000 0.636 149 A CB -0.293 18.733 19.000 0.043 0.000 0.810 149 A HN 0.674 nan 8.150 nan 0.000 0.448 150 G N -4.910 104.051 108.800 0.268 0.000 3.107 150 G HA2 0.527 4.488 3.960 0.002 0.000 0.233 150 G HA3 0.527 4.488 3.960 0.002 0.000 0.233 150 G C 0.724 175.786 174.900 0.269 0.000 1.168 150 G CA 0.397 45.713 45.100 0.360 0.000 0.801 150 G HN 1.429 nan 8.290 nan 0.000 0.605 151 G N -1.497 107.477 108.800 0.291 0.000 2.253 151 G HA2 -0.099 3.862 3.960 0.002 0.000 0.209 151 G HA3 -0.099 3.862 3.960 0.002 0.000 0.209 151 G C 0.362 175.424 174.900 0.270 0.000 0.997 151 G CA 0.749 45.956 45.100 0.178 0.000 0.640 151 G HN 1.343 nan 8.290 nan 0.000 0.496 152 S N -0.038 115.810 115.700 0.246 0.000 2.501 152 S HA 0.761 5.232 4.470 0.002 0.000 0.301 152 S C -0.145 174.456 174.600 0.002 0.000 1.096 152 S CA 0.306 58.642 58.200 0.226 0.000 1.063 152 S CB 1.908 65.251 63.200 0.239 0.000 1.042 152 S HN 0.878 nan 8.310 nan 0.000 0.494 153 S N 1.092 116.599 115.700 -0.321 0.000 2.501 153 S HA 0.393 4.864 4.470 0.002 0.000 0.301 153 S C 1.026 175.166 174.600 -0.766 0.000 1.096 153 S CA -0.636 57.074 58.200 -0.817 0.000 1.063 153 S CB 1.034 63.256 63.200 -1.630 0.000 1.042 153 S HN 0.716 nan 8.310 nan 0.000 0.494 154 S N 2.866 117.994 115.700 -0.954 0.000 2.527 154 S HA 0.223 4.695 4.470 0.002 0.000 0.222 154 S C 0.199 174.516 174.600 -0.470 0.000 0.985 154 S CA -0.159 57.389 58.200 -1.087 0.000 0.921 154 S CB -0.741 61.983 63.200 -0.793 0.000 0.772 154 S HN 0.724 nan 8.310 nan 0.000 0.529 155 F N -0.524 119.211 119.950 -0.358 0.000 2.629 155 F HA 0.901 5.430 4.527 0.002 0.000 0.316 155 F C -0.235 175.466 175.800 -0.165 0.000 1.081 155 F CA -2.140 55.732 58.000 -0.214 0.000 0.954 155 F CB 0.731 39.633 39.000 -0.164 0.000 1.337 155 F HN 0.002 nan 8.300 nan 0.000 0.474 156 A N 1.644 124.547 122.820 0.138 0.000 2.520 156 A HA 0.500 4.821 4.320 0.002 0.000 0.245 156 A C 0.137 177.835 177.584 0.191 0.000 1.072 156 A CA 0.619 52.718 52.037 0.103 0.000 0.761 156 A CB -0.366 18.695 19.000 0.100 0.000 1.004 156 A HN 1.169 nan 8.150 nan 0.000 0.499 157 S N 1.390 117.165 115.700 0.125 0.000 2.537 157 S HA 0.399 4.870 4.470 0.002 0.000 0.271 157 S C -0.039 174.685 174.600 0.207 0.000 1.148 157 S CA -0.790 57.516 58.200 0.177 0.000 0.868 157 S CB 0.909 64.162 63.200 0.089 0.000 1.115 157 S HN 0.688 nan 8.310 nan 0.000 0.461 158 N N 2.442 121.233 118.700 0.152 0.000 2.254 158 N HA 0.065 4.806 4.740 0.002 0.000 0.190 158 N C -0.128 175.424 175.510 0.070 0.000 1.107 158 N CA -0.076 53.028 53.050 0.091 0.000 0.869 158 N CB 0.072 38.586 38.487 0.046 0.000 0.983 158 N HN 0.668 nan 8.380 nan 0.000 0.487 159 N N 1.616 120.390 118.700 0.123 0.000 2.414 159 N HA 0.149 4.890 4.740 0.002 0.000 0.256 159 N C 0.894 176.496 175.510 0.153 0.000 1.029 159 N CA -0.189 52.897 53.050 0.060 0.000 0.948 159 N CB 1.184 39.721 38.487 0.082 0.000 1.102 159 N HN 0.002 nan 8.380 nan 0.000 0.496 160 I N 4.351 124.919 120.570 -0.003 0.000 2.700 160 I HA -0.241 3.930 4.170 0.002 0.000 0.261 160 I C 0.714 177.022 176.117 0.317 0.000 1.219 160 I CA 0.906 62.251 61.300 0.074 0.000 1.463 160 I CB -0.029 37.916 38.000 -0.092 0.000 1.092 160 I HN 0.673 nan 8.210 nan 0.000 0.452 161 Y N 0.404 120.833 120.300 0.215 0.000 2.571 161 Y HA -0.136 4.415 4.550 0.002 0.000 0.294 161 Y C 2.024 178.037 175.900 0.188 0.000 1.141 161 Y CA 0.263 58.496 58.100 0.221 0.000 1.308 161 Y CB -0.946 37.644 38.460 0.215 0.000 1.002 161 Y HN 0.280 nan 8.280 nan 0.000 0.551 162 D N -1.637 118.931 120.400 0.280 0.000 2.347 162 D HA -0.085 4.556 4.640 0.002 0.000 0.213 162 D C -0.044 176.128 176.300 -0.214 0.000 0.985 162 D CA 0.542 54.533 54.000 -0.015 0.000 0.879 162 D CB -0.152 40.483 40.800 -0.274 0.000 0.919 162 D HN 0.294 nan 8.370 nan 0.000 0.526 163 Y N 1.081 121.401 120.300 0.033 0.000 2.767 163 Y HA 0.112 4.663 4.550 0.002 0.000 0.354 163 Y C 1.401 177.416 175.900 0.191 0.000 1.292 163 Y CA -0.072 58.049 58.100 0.034 0.000 1.749 163 Y CB -0.108 38.349 38.460 -0.005 0.000 1.841 163 Y HN -0.138 nan 8.280 nan 0.000 0.454 164 T N -4.311 110.368 114.554 0.207 0.000 3.044 164 T HA 0.165 4.516 4.350 0.002 0.000 0.260 164 T C 0.336 175.089 174.700 0.087 0.000 1.019 164 T CA -0.410 61.823 62.100 0.222 0.000 0.921 164 T CB 0.064 68.978 68.868 0.076 0.000 1.053 164 T HN 0.180 nan 8.240 nan 0.000 0.533 165 N N 3.150 121.911 118.700 0.100 0.000 2.488 165 N HA 0.150 4.892 4.740 0.002 0.000 0.274 165 N C -0.143 175.420 175.510 0.088 0.000 1.111 165 N CA -0.150 52.960 53.050 0.100 0.000 0.974 165 N CB 1.444 40.062 38.487 0.218 0.000 1.089 165 N HN 0.549 nan 8.380 nan 0.000 0.465 166 E N 0.844 121.064 120.200 0.032 0.000 2.481 166 E HA -0.086 4.265 4.350 0.002 0.000 0.263 166 E C -0.392 176.211 176.600 0.005 0.000 0.992 166 E CA 0.428 56.836 56.400 0.014 0.000 0.938 166 E CB 0.518 30.205 29.700 -0.022 0.000 0.933 166 E HN 0.469 nan 8.360 nan 0.000 0.453 167 T N 2.478 117.037 114.554 0.008 0.000 2.815 167 T HA 0.575 4.927 4.350 0.002 0.000 0.289 167 T C -0.403 174.273 174.700 -0.040 0.000 1.000 167 T CA -0.364 61.727 62.100 -0.015 0.000 0.958 167 T CB 0.984 69.859 68.868 0.011 0.000 0.944 167 T HN 0.570 nan 8.240 nan 0.000 0.442 168 A N 4.798 127.582 122.820 -0.061 0.000 2.540 168 A HA 0.457 4.778 4.320 0.002 0.000 0.239 168 A C 0.168 177.701 177.584 -0.084 0.000 1.061 168 A CA -0.147 51.846 52.037 -0.074 0.000 0.758 168 A CB -0.369 18.583 19.000 -0.080 0.000 0.991 168 A HN 0.913 nan 8.150 nan 0.000 0.502 169 N N 1.372 120.009 118.700 -0.106 0.000 2.314 169 N HA 0.463 5.204 4.740 0.002 0.000 0.294 169 N C -1.614 173.778 175.510 -0.197 0.000 1.029 169 N CA -0.543 52.422 53.050 -0.141 0.000 0.845 169 N CB 1.674 40.078 38.487 -0.138 0.000 1.321 169 N HN 0.571 nan 8.380 nan 0.000 0.481 170 D N 0.584 120.830 120.400 -0.256 0.000 2.181 170 D HA 0.451 5.092 4.640 0.002 0.000 0.248 170 D C -0.608 175.336 176.300 -0.593 0.000 1.020 170 D CA -0.235 53.504 54.000 -0.435 0.000 0.891 170 D CB 2.041 42.571 40.800 -0.450 0.000 1.187 170 D HN 0.034 nan 8.370 nan 0.000 0.443 171 V N 2.426 121.921 119.914 -0.699 0.000 2.531 171 V HA 0.406 4.527 4.120 0.002 0.000 0.301 171 V C -0.860 174.787 176.094 -0.745 0.000 1.034 171 V CA -0.758 61.193 62.300 -0.582 0.000 0.865 171 V CB 1.206 32.855 31.823 -0.290 0.000 0.995 171 V HN 0.326 nan 8.190 nan 0.000 0.424 172 F N 3.069 122.977 119.950 -0.070 0.000 2.426 172 F HA 0.541 5.069 4.527 0.002 0.000 0.348 172 F C 0.184 176.011 175.800 0.046 0.000 1.124 172 F CA -0.568 57.428 58.000 -0.007 0.000 1.008 172 F CB 1.397 40.416 39.000 0.031 0.000 1.139 172 F HN 0.423 nan 8.300 nan 0.000 0.452 173 D N 3.136 123.652 120.400 0.194 0.000 2.505 173 D HA 0.563 5.204 4.640 0.002 0.000 0.249 173 D C -1.669 174.770 176.300 0.232 0.000 1.082 173 D CA -0.299 53.827 54.000 0.210 0.000 0.839 173 D CB 2.500 43.395 40.800 0.158 0.000 1.317 173 D HN 0.335 nan 8.370 nan 0.000 0.497 174 V N 4.575 124.656 119.914 0.278 0.000 2.525 174 V HA 0.530 4.651 4.120 0.002 0.000 0.299 174 V C -0.230 176.046 176.094 0.302 0.000 1.034 174 V CA -0.736 61.719 62.300 0.258 0.000 0.863 174 V CB 1.890 33.855 31.823 0.238 0.000 0.999 174 V HN 0.483 nan 8.190 nan 0.000 0.423 175 R N 3.943 124.604 120.500 0.268 0.000 2.686 175 R HA 0.772 5.113 4.340 0.002 0.000 0.286 175 R C -1.655 174.771 176.300 0.210 0.000 0.969 175 R CA -0.948 55.327 56.100 0.292 0.000 0.898 175 R CB 2.660 33.116 30.300 0.259 0.000 1.183 175 R HN 0.492 nan 8.270 nan 0.000 0.456 176 L N 1.867 123.220 121.223 0.217 0.000 2.377 176 L HA 0.705 5.046 4.340 0.002 0.000 0.270 176 L C -1.219 175.747 176.870 0.159 0.000 0.991 176 L CA -0.188 54.749 54.840 0.162 0.000 0.851 176 L CB 1.477 43.648 42.059 0.186 0.000 1.218 176 L HN 0.869 nan 8.230 nan 0.000 0.420 177 A N 3.088 125.971 122.820 0.105 0.000 2.387 177 A HA 0.741 5.062 4.320 0.002 0.000 0.298 177 A C -0.053 177.566 177.584 0.058 0.000 1.165 177 A CA -0.241 51.855 52.037 0.098 0.000 0.814 177 A CB 1.184 20.228 19.000 0.074 0.000 1.357 177 A HN 0.732 nan 8.150 nan 0.000 0.443 178 Q N -1.391 118.440 119.800 0.053 0.000 2.503 178 Q HA -0.160 4.181 4.340 0.002 0.000 0.267 178 Q C -0.731 175.304 176.000 0.059 0.000 1.030 178 Q CA 0.945 56.765 55.803 0.029 0.000 1.041 178 Q CB -1.546 27.189 28.738 -0.004 0.000 1.406 178 Q HN 0.740 nan 8.270 nan 0.000 0.524 179 M N 1.331 120.995 119.600 0.105 0.000 2.156 179 M HA 0.105 4.587 4.480 0.002 0.000 0.345 179 M C 0.077 176.447 176.300 0.117 0.000 1.398 179 M CA 0.437 55.830 55.300 0.154 0.000 1.148 179 M CB 0.490 33.217 32.600 0.211 0.000 1.663 179 M HN -0.043 nan 8.290 nan 0.000 0.464 180 E N 3.129 123.391 120.200 0.104 0.000 2.166 180 E HA 0.100 4.451 4.350 0.002 0.000 0.279 180 E C 0.348 177.004 176.600 0.093 0.000 1.095 180 E CA 0.137 56.587 56.400 0.082 0.000 0.888 180 E CB 0.554 30.293 29.700 0.065 0.000 1.041 180 E HN 0.536 nan 8.360 nan 0.000 0.414 181 I N 2.644 123.277 120.570 0.105 0.000 4.181 181 I HA 0.113 4.285 4.170 0.002 0.000 0.331 181 I C -0.202 175.975 176.117 0.101 0.000 1.312 181 I CA 0.417 61.783 61.300 0.110 0.000 1.146 181 I CB -0.505 37.584 38.000 0.149 0.000 1.074 181 I HN 0.563 nan 8.210 nan 0.000 0.402 182 N N 0.625 119.390 118.700 0.108 0.000 3.452 182 N HA 0.155 4.896 4.740 0.002 0.000 0.231 182 N C -3.308 172.255 175.510 0.089 0.000 1.264 182 N CA -0.911 52.197 53.050 0.096 0.000 0.928 182 N CB 1.153 39.708 38.487 0.113 0.000 1.547 182 N HN -0.324 nan 8.380 nan 0.000 0.509 183 P HA 0.174 nan 4.420 nan 0.000 0.261 183 P C 0.904 178.243 177.300 0.065 0.000 1.203 183 P CA 1.379 64.513 63.100 0.056 0.000 0.767 183 P CB -0.080 31.647 31.700 0.045 0.000 0.785 184 G N 2.445 111.277 108.800 0.053 0.000 2.153 184 G HA2 -0.106 3.855 3.960 0.002 0.000 0.252 184 G HA3 -0.106 3.855 3.960 0.002 0.000 0.252 184 G C 0.389 175.315 174.900 0.044 0.000 0.994 184 G CA -0.235 44.894 45.100 0.049 0.000 0.698 184 G HN 0.913 nan 8.290 nan 0.000 0.521 185 G N -0.269 108.560 108.800 0.047 0.000 2.609 185 G HA2 0.813 4.774 3.960 0.002 0.000 0.308 185 G HA3 0.813 4.774 3.960 0.002 0.000 0.308 185 G C -0.240 174.629 174.900 -0.053 0.000 1.369 185 G CA 0.583 45.682 45.100 -0.001 0.000 0.958 185 G HN 1.198 nan 8.290 nan 0.000 0.499 186 T N -0.568 113.867 114.554 -0.198 0.000 2.912 186 T HA 0.734 5.085 4.350 0.002 0.000 0.288 186 T C -0.813 173.836 174.700 -0.084 0.000 1.030 186 T CA -0.860 61.191 62.100 -0.082 0.000 1.020 186 T CB 2.114 70.952 68.868 -0.050 0.000 1.056 186 T HN 0.569 nan 8.240 nan 0.000 0.480 187 L N 1.057 122.322 121.223 0.069 0.000 2.362 187 L HA 0.719 5.060 4.340 0.002 0.000 0.275 187 L C -0.553 176.407 176.870 0.151 0.000 0.998 187 L CA -0.564 54.365 54.840 0.148 0.000 0.820 187 L CB 1.796 43.978 42.059 0.205 0.000 1.270 187 L HN 0.983 nan 8.230 nan 0.000 0.415 188 E N 3.849 124.156 120.200 0.178 0.000 2.210 188 E HA 0.587 4.938 4.350 0.002 0.000 0.266 188 E C -1.890 174.835 176.600 0.208 0.000 0.883 188 E CA -0.727 55.800 56.400 0.212 0.000 0.761 188 E CB 1.496 31.362 29.700 0.276 0.000 1.156 188 E HN 0.538 nan 8.360 nan 0.000 0.412 189 L N 2.843 124.197 121.223 0.219 0.000 2.365 189 L HA 0.777 5.118 4.340 0.002 0.000 0.273 189 L C -0.002 177.025 176.870 0.263 0.000 1.000 189 L CA -0.369 54.584 54.840 0.188 0.000 0.819 189 L CB 1.928 44.094 42.059 0.178 0.000 1.284 189 L HN 0.670 nan 8.230 nan 0.000 0.418 190 G N 1.694 110.607 108.800 0.189 0.000 2.659 190 G HA2 0.669 4.630 3.960 0.002 0.000 0.296 190 G HA3 0.669 4.630 3.960 0.002 0.000 0.296 190 G C -2.005 173.048 174.900 0.255 0.000 1.369 190 G CA -0.456 44.848 45.100 0.339 0.000 0.937 190 G HN 0.306 nan 8.290 nan 0.000 0.485 191 V N 1.397 121.513 119.914 0.337 0.000 2.588 191 V HA 0.507 4.628 4.120 0.002 0.000 0.304 191 V C -1.217 175.047 176.094 0.283 0.000 1.042 191 V CA -0.907 61.578 62.300 0.308 0.000 0.877 191 V CB 2.012 34.087 31.823 0.420 0.000 0.996 191 V HN 0.705 nan 8.190 nan 0.000 0.425 192 D N 2.791 123.290 120.400 0.166 0.000 2.505 192 D HA 0.337 4.978 4.640 0.002 0.000 0.249 192 D C -1.472 174.835 176.300 0.011 0.000 1.082 192 D CA -0.235 53.844 54.000 0.131 0.000 0.839 192 D CB 2.772 43.643 40.800 0.118 0.000 1.317 192 D HN 0.536 nan 8.370 nan 0.000 0.497 193 Y N 1.238 121.414 120.300 -0.205 0.000 2.328 193 Y HA 0.525 5.076 4.550 0.002 0.000 0.337 193 Y C -0.295 175.443 175.900 -0.271 0.000 0.966 193 Y CA -0.726 57.035 58.100 -0.566 0.000 1.136 193 Y CB 1.515 39.474 38.460 -0.834 0.000 1.170 193 Y HN 0.375 nan 8.280 nan 0.000 0.470 194 G N 6.114 114.393 108.800 -0.868 0.000 2.482 194 G HA2 0.732 4.693 3.960 0.002 0.000 0.317 194 G HA3 0.732 4.693 3.960 0.002 0.000 0.317 194 G C -1.732 172.683 174.900 -0.808 0.000 1.241 194 G CA -1.309 43.377 45.100 -0.689 0.000 0.967 194 G HN 0.851 nan 8.290 nan 0.000 0.482 195 R N 0.026 120.207 120.500 -0.532 0.000 2.604 195 R HA 0.715 5.056 4.340 0.002 0.000 0.270 195 R C -0.494 175.694 176.300 -0.185 0.000 1.052 195 R CA -0.902 54.992 56.100 -0.344 0.000 0.902 195 R CB 1.312 31.440 30.300 -0.288 0.000 1.233 195 R HN 0.812 nan 8.270 nan 0.000 0.455 196 A N 2.021 124.769 122.820 -0.121 0.000 2.477 196 A HA 0.170 4.492 4.320 0.002 0.000 0.246 196 A C -0.385 177.170 177.584 -0.047 0.000 1.078 196 A CA -0.203 51.788 52.037 -0.076 0.000 0.770 196 A CB 0.093 19.064 19.000 -0.048 0.000 1.011 196 A HN 0.706 nan 8.150 nan 0.000 0.494 197 N N 2.817 121.490 118.700 -0.045 0.000 2.696 197 N HA 0.337 5.078 4.740 0.002 0.000 0.246 197 N C -1.130 174.358 175.510 -0.036 0.000 1.057 197 N CA -0.268 52.767 53.050 -0.026 0.000 0.867 197 N CB 0.183 38.654 38.487 -0.028 0.000 1.141 197 N HN 0.570 nan 8.380 nan 0.000 0.517 198 L N 2.604 123.817 121.223 -0.016 0.000 2.397 198 L HA 0.362 4.703 4.340 0.002 0.000 0.271 198 L C 1.325 178.157 176.870 -0.063 0.000 1.148 198 L CA -0.525 54.304 54.840 -0.020 0.000 0.825 198 L CB 0.714 42.800 42.059 0.044 0.000 1.117 198 L HN 0.256 nan 8.230 nan 0.000 0.456 199 R N 0.915 121.304 120.500 -0.186 0.000 2.738 199 R HA 0.007 4.348 4.340 0.002 0.000 0.268 199 R C -0.307 175.971 176.300 -0.036 0.000 1.062 199 R CA -0.699 55.255 56.100 -0.242 0.000 1.158 199 R CB 0.213 30.120 30.300 -0.654 0.000 1.046 199 R HN 0.484 nan 8.270 nan 0.000 0.493 200 D N 1.803 122.209 120.400 0.010 0.000 2.586 200 D HA -0.121 4.520 4.640 0.002 0.000 0.234 200 D C 0.067 176.493 176.300 0.210 0.000 1.132 200 D CA 1.008 55.061 54.000 0.088 0.000 0.860 200 D CB 0.195 41.032 40.800 0.062 0.000 1.159 200 D HN 0.496 nan 8.370 nan 0.000 0.490 201 N N 1.465 120.267 118.700 0.170 0.000 2.878 201 N HA -0.261 4.480 4.740 0.002 0.000 0.247 201 N C -0.795 174.820 175.510 0.176 0.000 1.021 201 N CA 0.714 53.854 53.050 0.150 0.000 0.873 201 N CB -1.512 37.041 38.487 0.110 0.000 1.128 201 N HN 0.389 nan 8.380 nan 0.000 0.571 202 Y N 0.409 120.705 120.300 -0.006 0.000 2.374 202 Y HA 0.628 5.179 4.550 0.002 0.000 0.322 202 Y C 1.170 177.065 175.900 -0.008 0.000 1.275 202 Y CA -0.214 57.869 58.100 -0.028 0.000 1.307 202 Y CB 0.848 39.289 38.460 -0.032 0.000 1.282 202 Y HN -0.121 nan 8.280 nan 0.000 0.509 203 R N 0.203 120.772 120.500 0.115 0.000 2.808 203 R HA 0.625 4.966 4.340 0.002 0.000 0.272 203 R C -1.597 174.849 176.300 0.243 0.000 0.995 203 R CA -0.700 55.482 56.100 0.138 0.000 0.917 203 R CB 1.685 32.050 30.300 0.108 0.000 1.217 203 R HN 0.558 nan 8.270 nan 0.000 0.471 204 L N 1.032 122.367 121.223 0.188 0.000 2.375 204 L HA 0.502 4.843 4.340 0.002 0.000 0.268 204 L C 0.192 177.062 176.870 0.000 0.000 1.058 204 L CA -1.198 53.718 54.840 0.126 0.000 0.803 204 L CB 1.474 43.548 42.059 0.025 0.000 1.212 204 L HN 0.300 nan 8.230 nan 0.000 0.451 205 V N 1.038 120.727 119.914 -0.375 0.000 2.872 205 V HA -0.083 4.038 4.120 0.002 0.000 0.307 205 V C 0.132 176.080 176.094 -0.243 0.000 1.072 205 V CA 0.052 61.995 62.300 -0.594 0.000 1.148 205 V CB 0.926 32.304 31.823 -0.742 0.000 0.954 205 V HN 0.663 nan 8.190 nan 0.000 0.490 206 D N 3.579 123.874 120.400 -0.175 0.000 2.533 206 D HA 0.331 4.972 4.640 0.002 0.000 0.236 206 D C 1.003 177.244 176.300 -0.097 0.000 1.137 206 D CA 1.694 55.640 54.000 -0.091 0.000 0.867 206 D CB 0.825 41.587 40.800 -0.063 0.000 1.170 206 D HN 0.983 nan 8.370 nan 0.000 0.474 207 G N 1.786 110.548 108.800 -0.064 0.000 2.199 207 G HA2 -0.217 3.744 3.960 0.002 0.000 0.254 207 G HA3 -0.217 3.744 3.960 0.002 0.000 0.254 207 G C 0.559 175.415 174.900 -0.073 0.000 0.982 207 G CA 0.296 45.360 45.100 -0.060 0.000 0.632 207 G HN 0.892 nan 8.290 nan 0.000 0.529 208 A N 0.757 123.522 122.820 -0.091 0.000 2.561 208 A HA 0.571 4.892 4.320 0.002 0.000 0.234 208 A C 1.931 179.479 177.584 -0.059 0.000 1.055 208 A CA 1.406 53.385 52.037 -0.097 0.000 0.756 208 A CB 0.152 19.094 19.000 -0.096 0.000 0.986 208 A HN 1.810 nan 8.150 nan 0.000 0.505 209 S N 2.021 117.681 115.700 -0.068 0.000 2.365 209 S HA -0.276 4.195 4.470 0.002 0.000 0.225 209 S C 1.533 176.125 174.600 -0.012 0.000 1.039 209 S CA 1.839 60.020 58.200 -0.032 0.000 1.033 209 S CB -0.486 62.687 63.200 -0.044 0.000 0.887 209 S HN 1.191 nan 8.310 nan 0.000 0.447 210 K N 0.377 120.757 120.400 -0.034 0.000 7.487 210 K HA -0.273 4.048 4.320 0.002 0.000 0.481 210 K C -0.488 176.082 176.600 -0.050 0.000 0.360 210 K CA 2.043 58.314 56.287 -0.026 0.000 1.960 210 K CB -1.764 30.741 32.500 0.008 0.000 0.652 210 K HN 0.768 nan 8.250 nan 0.000 0.846 211 D N -1.486 118.896 120.400 -0.030 0.000 2.752 211 D HA 0.676 5.318 4.640 0.002 0.000 0.313 211 D C -0.023 176.254 176.300 -0.039 0.000 1.225 211 D CA 0.138 54.076 54.000 -0.103 0.000 0.976 211 D CB 1.401 42.156 40.800 -0.077 0.000 1.443 211 D HN 0.487 nan 8.370 nan 0.000 0.515 212 G N -2.188 106.533 108.800 -0.131 0.000 2.328 212 G HA2 0.456 4.417 3.960 0.002 0.000 0.295 212 G HA3 0.456 4.417 3.960 0.002 0.000 0.295 212 G C -2.337 172.478 174.900 -0.141 0.000 1.413 212 G CA -1.097 44.020 45.100 0.027 0.000 0.817 212 G HN 0.320 nan 8.290 nan 0.000 0.546 213 W N -0.918 120.397 121.300 0.024 0.000 2.882 213 W HA 0.771 5.432 4.660 0.002 0.000 0.345 213 W C -0.710 175.643 176.519 -0.276 0.000 1.125 213 W CA -0.861 56.401 57.345 -0.139 0.000 1.167 213 W CB 2.350 31.658 29.460 -0.254 0.000 1.431 213 W HN 0.514 nan 8.180 nan 0.000 0.543 214 L N 2.390 123.502 121.223 -0.185 0.000 2.438 214 L HA 0.704 5.045 4.340 0.002 0.000 0.270 214 L C -1.959 174.707 176.870 -0.340 0.000 0.972 214 L CA -0.840 53.889 54.840 -0.185 0.000 0.831 214 L CB 0.792 42.804 42.059 -0.079 0.000 1.273 214 L HN 0.274 nan 8.230 nan 0.000 0.405 215 F N 2.601 122.620 119.950 0.115 0.000 2.482 215 F HA 0.754 5.282 4.527 0.002 0.000 0.331 215 F C 0.289 176.027 175.800 -0.104 0.000 1.115 215 F CA -0.443 57.593 58.000 0.059 0.000 0.955 215 F CB 2.467 41.535 39.000 0.112 0.000 1.136 215 F HN 0.392 nan 8.300 nan 0.000 0.452 216 T N 2.321 116.823 114.554 -0.087 0.000 2.876 216 T HA 0.812 5.164 4.350 0.002 0.000 0.289 216 T C -1.038 173.554 174.700 -0.179 0.000 1.014 216 T CA -0.789 61.101 62.100 -0.349 0.000 0.986 216 T CB 1.760 69.944 68.868 -1.141 0.000 1.021 216 T HN 0.707 nan 8.240 nan 0.000 0.458 217 A N 2.537 125.290 122.820 -0.112 0.000 2.375 217 A HA 0.738 5.059 4.320 0.002 0.000 0.295 217 A C -0.748 176.855 177.584 0.031 0.000 1.066 217 A CA -0.688 51.350 52.037 0.003 0.000 0.722 217 A CB 1.174 20.206 19.000 0.053 0.000 1.206 217 A HN 0.802 nan 8.150 nan 0.000 0.435 218 E N 2.097 122.370 120.200 0.121 0.000 2.218 218 E HA 0.328 4.679 4.350 0.002 0.000 0.263 218 E C -1.463 175.289 176.600 0.253 0.000 0.879 218 E CA -0.529 55.985 56.400 0.191 0.000 0.762 218 E CB 1.068 30.931 29.700 0.272 0.000 1.166 218 E HN 0.808 nan 8.360 nan 0.000 0.415 219 H N 3.599 122.798 119.070 0.215 0.000 2.476 219 H HA 0.370 4.927 4.556 0.002 0.000 0.328 219 H C -1.283 174.163 175.328 0.196 0.000 1.073 219 H CA -0.231 55.943 56.048 0.210 0.000 1.229 219 H CB 1.489 31.399 29.762 0.246 0.000 1.432 219 H HN 0.423 nan 8.280 nan 0.000 0.477 220 T N 5.102 119.430 114.554 -0.377 0.000 2.770 220 T HA 0.123 4.475 4.350 0.002 0.000 0.283 220 T C -0.312 174.213 174.700 -0.292 0.000 0.988 220 T CA -0.663 61.326 62.100 -0.184 0.000 0.957 220 T CB 1.478 70.277 68.868 -0.115 0.000 0.930 220 T HN 0.517 nan 8.240 nan 0.000 0.443 221 Q N 2.187 121.986 119.800 -0.002 0.000 2.333 221 Q HA 0.475 4.816 4.340 0.002 0.000 0.268 221 Q C -0.337 175.750 176.000 0.145 0.000 1.007 221 Q CA -0.387 55.477 55.803 0.100 0.000 0.810 221 Q CB 1.563 30.462 28.738 0.269 0.000 1.264 221 Q HN 0.615 nan 8.270 nan 0.000 0.452 222 S N 3.748 119.511 115.700 0.105 0.000 2.465 222 S HA 0.545 5.016 4.470 0.002 0.000 0.280 222 S C -0.635 174.035 174.600 0.116 0.000 1.232 222 S CA -0.306 57.966 58.200 0.119 0.000 1.066 222 S CB -0.469 62.778 63.200 0.077 0.000 0.929 222 S HN 0.455 nan 8.310 nan 0.000 0.494 223 V N 5.071 125.062 119.914 0.129 0.000 2.888 223 V HA 0.453 4.574 4.120 0.002 0.000 0.309 223 V C 0.260 176.413 176.094 0.099 0.000 1.114 223 V CA -1.339 61.024 62.300 0.104 0.000 0.940 223 V CB 1.418 33.304 31.823 0.105 0.000 1.021 223 V HN 0.897 nan 8.190 nan 0.000 0.426 224 L N 2.732 124.002 121.223 0.078 0.000 3.954 224 L HA -0.271 4.070 4.340 0.002 0.000 0.462 224 L C 1.310 178.235 176.870 0.090 0.000 1.195 224 L CA 0.928 55.812 54.840 0.073 0.000 0.739 224 L CB -1.391 40.706 42.059 0.064 0.000 1.599 224 L HN 1.058 nan 8.230 nan 0.000 0.838 225 K N -2.795 117.662 120.400 0.095 0.000 3.407 225 K HA -0.217 4.104 4.320 0.002 0.000 0.312 225 K C 0.862 177.551 176.600 0.147 0.000 1.302 225 K CA 1.062 57.413 56.287 0.108 0.000 0.931 225 K CB -1.205 31.354 32.500 0.099 0.000 1.257 225 K HN 0.803 nan 8.250 nan 0.000 0.454 226 G N 0.123 109.020 108.800 0.161 0.000 3.265 226 G HA2 0.729 4.690 3.960 0.002 0.000 0.171 226 G HA3 0.729 4.690 3.960 0.002 0.000 0.171 226 G C -0.927 174.144 174.900 0.285 0.000 1.110 226 G CA -0.145 45.088 45.100 0.221 0.000 0.855 226 G HN 0.258 nan 8.290 nan 0.000 0.658 227 F N -1.165 118.861 119.950 0.126 0.000 2.713 227 F HA 0.700 5.228 4.527 0.002 0.000 0.311 227 F C -1.502 174.359 175.800 0.100 0.000 1.141 227 F CA -1.416 56.632 58.000 0.080 0.000 0.939 227 F CB 1.860 40.869 39.000 0.015 0.000 1.325 227 F HN 0.505 nan 8.300 nan 0.000 0.453 228 N N 1.685 120.543 118.700 0.264 0.000 2.295 228 N HA 0.397 5.138 4.740 0.002 0.000 0.293 228 N C -2.047 173.628 175.510 0.276 0.000 1.040 228 N CA -0.555 52.620 53.050 0.208 0.000 0.840 228 N CB 2.511 41.153 38.487 0.258 0.000 1.468 228 N HN 0.810 nan 8.380 nan 0.000 0.478 229 K N 2.415 122.895 120.400 0.133 0.000 2.292 229 K HA 0.364 4.685 4.320 0.002 0.000 0.257 229 K C -1.413 175.315 176.600 0.213 0.000 0.940 229 K CA -0.607 55.752 56.287 0.121 0.000 0.811 229 K CB 1.824 34.285 32.500 -0.064 0.000 1.120 229 K HN 0.378 nan 8.250 nan 0.000 0.428 230 F N 3.856 123.906 119.950 0.167 0.000 2.449 230 F HA 0.497 5.025 4.527 0.002 0.000 0.342 230 F C -1.267 174.612 175.800 0.133 0.000 1.127 230 F CA -0.740 57.349 58.000 0.147 0.000 0.975 230 F CB 0.998 40.085 39.000 0.146 0.000 1.146 230 F HN 0.144 nan 8.300 nan 0.000 0.444 231 V N 6.515 126.017 119.914 -0.686 0.000 2.656 231 V HA 0.631 4.752 4.120 0.002 0.000 0.307 231 V C -1.010 174.709 176.094 -0.626 0.000 1.051 231 V CA -0.882 61.139 62.300 -0.466 0.000 0.893 231 V CB 1.847 33.480 31.823 -0.316 0.000 0.999 231 V HN 0.590 nan 8.190 nan 0.000 0.426 232 V N 4.575 124.264 119.914 -0.375 0.000 2.525 232 V HA 0.549 4.670 4.120 0.002 0.000 0.299 232 V C -0.560 175.472 176.094 -0.102 0.000 1.034 232 V CA -0.486 61.678 62.300 -0.226 0.000 0.863 232 V CB 1.757 33.510 31.823 -0.118 0.000 0.999 232 V HN 0.960 nan 8.190 nan 0.000 0.423 233 Q N 2.830 122.601 119.800 -0.049 0.000 2.397 233 Q HA 0.622 4.964 4.340 0.002 0.000 0.275 233 Q C -1.921 174.171 176.000 0.153 0.000 1.090 233 Q CA -0.803 55.007 55.803 0.011 0.000 0.809 233 Q CB 3.409 32.114 28.738 -0.055 0.000 1.362 233 Q HN 0.743 nan 8.270 nan 0.000 0.431 234 Y N 0.646 120.999 120.300 0.088 0.000 2.373 234 Y HA 0.714 5.265 4.550 0.002 0.000 0.336 234 Y C -1.584 174.443 175.900 0.212 0.000 0.979 234 Y CA -0.557 57.636 58.100 0.156 0.000 1.080 234 Y CB 1.413 39.980 38.460 0.178 0.000 1.190 234 Y HN 0.722 nan 8.280 nan 0.000 0.446 235 A N 3.561 126.197 122.820 -0.307 0.000 2.423 235 A HA 0.868 5.189 4.320 0.002 0.000 0.304 235 A C -1.033 176.389 177.584 -0.270 0.000 1.104 235 A CA -0.722 51.215 52.037 -0.167 0.000 0.757 235 A CB 1.807 20.767 19.000 -0.067 0.000 1.313 235 A HN 0.628 nan 8.150 nan 0.000 0.423 236 T N 0.933 115.476 114.554 -0.019 0.000 2.893 236 T HA 0.510 4.862 4.350 0.002 0.000 0.293 236 T C -0.125 174.653 174.700 0.131 0.000 1.027 236 T CA 0.188 62.347 62.100 0.098 0.000 0.988 236 T CB 0.992 70.025 68.868 0.274 0.000 1.043 236 T HN 0.807 nan 8.240 nan 0.000 0.461 237 D N 1.601 122.089 120.400 0.148 0.000 4.186 237 D HA -0.282 4.359 4.640 0.002 0.000 0.245 237 D C 1.842 178.187 176.300 0.076 0.000 0.660 237 D CA 2.364 56.436 54.000 0.119 0.000 0.950 237 D CB -1.394 39.473 40.800 0.113 0.000 0.415 237 D HN 0.675 nan 8.370 nan 0.000 0.358 238 S N -0.402 115.312 115.700 0.023 0.000 2.469 238 S HA -0.108 4.363 4.470 0.002 0.000 0.238 238 S C 1.648 176.237 174.600 -0.019 0.000 0.998 238 S CA 1.270 59.454 58.200 -0.026 0.000 0.957 238 S CB -0.102 63.053 63.200 -0.074 0.000 0.764 238 S HN 0.362 nan 8.310 nan 0.000 0.514 239 M N 2.140 121.742 119.600 0.003 0.000 2.495 239 M HA 0.123 4.604 4.480 0.002 0.000 0.237 239 M C 1.890 178.219 176.300 0.048 0.000 1.131 239 M CA 1.045 56.346 55.300 0.001 0.000 1.032 239 M CB -0.966 31.623 32.600 -0.019 0.000 1.513 239 M HN 0.694 nan 8.290 nan 0.000 0.488 240 T N -2.417 112.205 114.554 0.114 0.000 3.035 240 T HA 0.012 4.363 4.350 0.002 0.000 0.259 240 T C 1.938 176.786 174.700 0.248 0.000 1.078 240 T CA 1.122 63.324 62.100 0.169 0.000 1.132 240 T CB -0.236 68.809 68.868 0.296 0.000 0.900 240 T HN 0.357 nan 8.240 nan 0.000 0.480 241 S N 1.332 117.198 115.700 0.276 0.000 2.357 241 S HA -0.074 4.397 4.470 0.002 0.000 0.221 241 S C 2.226 176.926 174.600 0.168 0.000 1.031 241 S CA 0.514 58.904 58.200 0.316 0.000 0.982 241 S CB -0.650 62.654 63.200 0.172 0.000 0.853 241 S HN 0.409 nan 8.310 nan 0.000 0.458 242 Q N 1.616 121.469 119.800 0.088 0.000 2.049 242 Q HA 0.035 4.376 4.340 0.002 0.000 0.198 242 Q C 1.613 177.651 176.000 0.062 0.000 0.971 242 Q CA 1.373 57.207 55.803 0.051 0.000 0.833 242 Q CB -0.645 28.097 28.738 0.007 0.000 0.896 242 Q HN 0.806 nan 8.270 nan 0.000 0.434 243 G N 0.903 109.741 108.800 0.062 0.000 2.148 243 G HA2 -0.276 3.685 3.960 0.002 0.000 0.254 243 G HA3 -0.276 3.685 3.960 0.002 0.000 0.254 243 G C 0.533 175.464 174.900 0.053 0.000 0.981 243 G CA 0.807 45.947 45.100 0.067 0.000 0.670 243 G HN 0.452 nan 8.290 nan 0.000 0.528 244 K N -0.983 119.438 120.400 0.035 0.000 2.477 244 K HA 0.500 4.821 4.320 0.002 0.000 0.208 244 K C 1.499 178.175 176.600 0.126 0.000 1.117 244 K CA 0.282 56.599 56.287 0.051 0.000 1.039 244 K CB 1.443 33.930 32.500 -0.022 0.000 0.937 244 K HN 1.170 nan 8.250 nan 0.000 0.570 245 G N 1.310 110.160 108.800 0.083 0.000 2.227 245 G HA2 -0.141 3.820 3.960 0.002 0.000 0.168 245 G HA3 -0.141 3.820 3.960 0.002 0.000 0.168 245 G C -0.191 174.716 174.900 0.012 0.000 1.006 245 G CA -0.646 44.518 45.100 0.107 0.000 0.684 245 G HN 0.039 nan 8.290 nan 0.000 0.489 246 L N 1.729 122.939 121.223 -0.022 0.000 2.325 246 L HA 0.730 5.071 4.340 0.002 0.000 0.279 246 L C 0.756 177.579 176.870 -0.078 0.000 1.054 246 L CA -0.664 54.136 54.840 -0.067 0.000 0.804 246 L CB 1.809 43.828 42.059 -0.067 0.000 1.200 246 L HN 0.196 nan 8.230 nan 0.000 0.436 247 S N 1.922 117.549 115.700 -0.120 0.000 2.578 247 S HA 0.364 4.835 4.470 0.002 0.000 0.283 247 S C -0.449 174.091 174.600 -0.101 0.000 1.195 247 S CA -0.475 57.649 58.200 -0.128 0.000 1.050 247 S CB 1.068 64.147 63.200 -0.202 0.000 1.012 247 S HN 0.665 nan 8.310 nan 0.000 0.511 248 Q N 2.839 122.588 119.800 -0.084 0.000 3.300 248 Q HA 0.303 4.644 4.340 0.002 0.000 0.271 248 Q C 0.971 176.918 176.000 -0.089 0.000 0.926 248 Q CA -0.424 55.332 55.803 -0.078 0.000 0.788 248 Q CB 0.854 29.553 28.738 -0.065 0.000 1.385 248 Q HN 0.957 nan 8.270 nan 0.000 0.424 249 G N 0.246 108.992 108.800 -0.090 0.000 2.471 249 G HA2 -0.238 3.724 3.960 0.002 0.000 0.219 249 G HA3 -0.238 3.724 3.960 0.002 0.000 0.219 249 G C 1.479 176.330 174.900 -0.082 0.000 1.125 249 G CA 1.120 46.169 45.100 -0.084 0.000 0.775 249 G HN 0.547 nan 8.290 nan 0.000 0.548 250 S N -0.051 115.602 115.700 -0.078 0.000 2.387 250 S HA 0.249 4.720 4.470 0.002 0.000 0.226 250 S C 2.100 176.618 174.600 -0.136 0.000 1.026 250 S CA 1.314 59.468 58.200 -0.077 0.000 0.972 250 S CB -0.482 62.697 63.200 -0.036 0.000 0.814 250 S HN 1.544 nan 8.310 nan 0.000 0.477 251 G N 0.193 108.894 108.800 -0.165 0.000 2.153 251 G HA2 -0.207 3.755 3.960 0.002 0.000 0.252 251 G HA3 -0.207 3.755 3.960 0.002 0.000 0.252 251 G C -0.014 174.719 174.900 -0.277 0.000 0.994 251 G CA 0.272 45.235 45.100 -0.229 0.000 0.698 251 G HN 0.878 nan 8.290 nan 0.000 0.521 252 V N 0.029 119.781 119.914 -0.270 0.000 2.513 252 V HA 0.899 5.020 4.120 0.002 0.000 0.299 252 V C 0.482 176.288 176.094 -0.480 0.000 1.035 252 V CA -0.105 61.965 62.300 -0.384 0.000 0.889 252 V CB 1.646 33.285 31.823 -0.307 0.000 0.988 252 V HN 1.220 nan 8.190 nan 0.000 0.440 253 A N 3.837 126.199 122.820 -0.763 0.000 2.479 253 A HA 0.982 5.303 4.320 0.002 0.000 0.296 253 A C -1.513 175.546 177.584 -0.875 0.000 1.121 253 A CA -0.482 51.125 52.037 -0.717 0.000 0.743 253 A CB 1.523 20.077 19.000 -0.742 0.000 1.323 253 A HN 0.581 nan 8.150 nan 0.000 0.415 254 F N 0.738 120.686 119.950 -0.003 0.000 2.532 254 F HA 0.425 4.953 4.527 0.002 0.000 0.321 254 F C 0.377 176.375 175.800 0.332 0.000 1.089 254 F CA -0.522 57.579 58.000 0.169 0.000 0.926 254 F CB 2.008 41.045 39.000 0.062 0.000 1.168 254 F HN 0.765 nan 8.300 nan 0.000 0.459 255 D N 0.176 120.850 120.400 0.456 0.000 2.425 255 D HA 0.100 4.741 4.640 0.002 0.000 0.274 255 D C 0.307 176.738 176.300 0.218 0.000 1.242 255 D CA -0.272 53.897 54.000 0.282 0.000 1.060 255 D CB 0.204 40.894 40.800 -0.184 0.000 1.112 255 D HN 0.540 nan 8.370 nan 0.000 0.561 256 N N -1.112 117.686 118.700 0.164 0.000 2.396 256 N HA -0.070 4.671 4.740 0.002 0.000 0.180 256 N C 0.653 176.200 175.510 0.062 0.000 1.028 256 N CA 0.513 53.626 53.050 0.105 0.000 0.893 256 N CB 0.082 38.627 38.487 0.096 0.000 0.967 256 N HN 0.461 nan 8.380 nan 0.000 0.440 257 E N 0.550 120.795 120.200 0.076 0.000 2.437 257 E HA 0.086 4.437 4.350 0.002 0.000 0.189 257 E C -0.146 176.339 176.600 -0.193 0.000 1.054 257 E CA 0.023 56.419 56.400 -0.007 0.000 0.874 257 E CB 0.397 30.179 29.700 0.137 0.000 1.011 257 E HN 0.064 nan 8.360 nan 0.000 0.474 258 K N -0.287 120.073 120.400 -0.067 0.000 3.339 258 K HA -0.162 4.159 4.320 0.002 0.000 0.299 258 K C -0.834 175.739 176.600 -0.044 0.000 1.270 258 K CA 0.579 56.818 56.287 -0.081 0.000 0.875 258 K CB -1.986 30.368 32.500 -0.244 0.000 1.298 258 K HN 0.136 nan 8.250 nan 0.000 0.485 259 F N 1.249 121.232 119.950 0.056 0.000 2.438 259 F HA 0.357 4.885 4.527 0.002 0.000 0.356 259 F C 1.341 177.241 175.800 0.166 0.000 1.099 259 F CA -0.184 57.770 58.000 -0.076 0.000 1.185 259 F CB 0.767 39.619 39.000 -0.246 0.000 1.115 259 F HN 0.069 nan 8.300 nan 0.000 0.526 260 A N 4.616 127.649 122.820 0.356 0.000 2.388 260 A HA 0.523 4.844 4.320 0.002 0.000 0.257 260 A C -1.143 176.583 177.584 0.236 0.000 1.095 260 A CA -0.203 51.819 52.037 -0.025 0.000 0.791 260 A CB -0.135 18.864 19.000 -0.003 0.000 1.029 260 A HN 0.758 nan 8.150 nan 0.000 0.489 261 Y N 0.492 120.718 120.300 -0.123 0.000 2.588 261 Y HA 0.581 5.133 4.550 0.002 0.000 0.343 261 Y C -0.622 175.215 175.900 -0.106 0.000 1.065 261 Y CA -1.830 56.249 58.100 -0.034 0.000 1.038 261 Y CB 1.155 39.652 38.460 0.062 0.000 1.297 261 Y HN 0.538 nan 8.280 nan 0.000 0.467 262 N N 2.896 121.574 118.700 -0.036 0.000 2.422 262 N HA 0.267 5.008 4.740 0.002 0.000 0.264 262 N C -0.458 174.955 175.510 -0.162 0.000 1.063 262 N CA -0.255 52.700 53.050 -0.158 0.000 0.959 262 N CB 0.694 39.116 38.487 -0.109 0.000 1.087 262 N HN 0.881 nan 8.380 nan 0.000 0.483 263 I N 0.339 120.735 120.570 -0.290 0.000 3.158 263 I HA 0.284 4.455 4.170 0.002 0.000 0.344 263 I C 0.344 176.202 176.117 -0.432 0.000 1.459 263 I CA -0.912 60.195 61.300 -0.322 0.000 0.956 263 I CB -0.150 37.647 38.000 -0.338 0.000 1.793 263 I HN 0.212 nan 8.210 nan 0.000 0.522 264 N N 3.961 122.450 118.700 -0.352 0.000 2.219 264 N HA -0.131 4.610 4.740 0.002 0.000 0.263 264 N C 0.241 175.402 175.510 -0.582 0.000 1.269 264 N CA 0.905 53.743 53.050 -0.354 0.000 0.831 264 N CB 0.404 38.749 38.487 -0.237 0.000 1.059 264 N HN 0.817 nan 8.380 nan 0.000 0.475 265 N N 1.502 119.893 118.700 -0.515 0.000 2.328 265 N HA 0.049 4.790 4.740 0.002 0.000 0.247 265 N C -0.728 174.648 175.510 -0.223 0.000 1.165 265 N CA -0.699 51.932 53.050 -0.697 0.000 0.873 265 N CB 0.166 38.404 38.487 -0.416 0.000 1.125 265 N HN 0.276 nan 8.380 nan 0.000 0.513 266 N N 1.538 120.153 118.700 -0.140 0.000 2.458 266 N HA 0.227 4.968 4.740 0.002 0.000 0.258 266 N C 0.760 176.369 175.510 0.166 0.000 1.219 266 N CA 1.227 54.295 53.050 0.029 0.000 0.902 266 N CB 1.419 39.914 38.487 0.014 0.000 1.076 266 N HN 0.626 nan 8.380 nan 0.000 0.455 267 G N 0.573 109.500 108.800 0.211 0.000 2.302 267 G HA2 0.043 4.004 3.960 0.002 0.000 0.264 267 G HA3 0.043 4.004 3.960 0.002 0.000 0.264 267 G C -1.664 173.361 174.900 0.208 0.000 1.335 267 G CA -0.708 44.534 45.100 0.237 0.000 0.982 267 G HN 0.864 nan 8.290 nan 0.000 0.473 268 H N -1.420 117.688 119.070 0.065 0.000 3.017 268 H HA 0.765 5.322 4.556 0.002 0.000 0.346 268 H C -1.187 174.039 175.328 -0.170 0.000 1.286 268 H CA -0.808 55.179 56.048 -0.101 0.000 1.120 268 H CB 1.744 31.431 29.762 -0.125 0.000 1.860 268 H HN 0.950 nan 8.280 nan 0.000 0.542 269 M N 2.669 122.184 119.600 -0.142 0.000 2.327 269 M HA 0.405 4.886 4.480 0.002 0.000 0.298 269 M C -2.131 174.157 176.300 -0.020 0.000 1.065 269 M CA -1.177 54.044 55.300 -0.132 0.000 0.916 269 M CB 2.343 34.865 32.600 -0.130 0.000 1.630 269 M HN 0.524 nan 8.290 nan 0.000 0.442 270 L N 5.271 126.537 121.223 0.071 0.000 2.333 270 L HA 0.643 4.984 4.340 0.002 0.000 0.280 270 L C -1.283 175.583 176.870 -0.006 0.000 1.004 270 L CA -0.085 54.845 54.840 0.150 0.000 0.820 270 L CB 1.551 43.767 42.059 0.261 0.000 1.247 270 L HN 0.868 nan 8.230 nan 0.000 0.416 271 R N 5.823 126.321 120.500 -0.002 0.000 2.439 271 R HA 0.681 5.023 4.340 0.002 0.000 0.310 271 R C -1.715 174.532 176.300 -0.089 0.000 0.955 271 R CA -0.567 55.482 56.100 -0.085 0.000 0.853 271 R CB 1.083 31.346 30.300 -0.062 0.000 1.171 271 R HN 0.784 nan 8.270 nan 0.000 0.449 272 I N 5.837 126.348 120.570 -0.099 0.000 2.418 272 I HA 0.394 4.565 4.170 0.002 0.000 0.287 272 I C -0.754 175.270 176.117 -0.155 0.000 1.008 272 I CA -0.681 60.546 61.300 -0.121 0.000 1.104 272 I CB 1.917 39.920 38.000 0.006 0.000 1.264 272 I HN 0.424 nan 8.210 nan 0.000 0.438 273 L N 6.052 127.120 121.223 -0.257 0.000 2.431 273 L HA 0.600 4.941 4.340 0.002 0.000 0.266 273 L C -1.847 174.968 176.870 -0.091 0.000 0.978 273 L CA -0.327 54.401 54.840 -0.186 0.000 0.822 273 L CB 2.336 44.210 42.059 -0.307 0.000 1.310 273 L HN 0.606 nan 8.230 nan 0.000 0.409 274 D N 2.692 123.161 120.400 0.115 0.000 2.863 274 D HA 0.439 5.080 4.640 0.002 0.000 0.245 274 D C -1.625 174.866 176.300 0.320 0.000 1.211 274 D CA -0.102 54.061 54.000 0.271 0.000 0.888 274 D CB 1.763 42.803 40.800 0.401 0.000 1.483 274 D HN 0.785 nan 8.370 nan 0.000 0.533 275 H N 0.392 119.537 119.070 0.124 0.000 3.037 275 H HA 0.785 5.342 4.556 0.002 0.000 0.355 275 H C -0.586 174.571 175.328 -0.284 0.000 1.263 275 H CA -0.843 55.148 56.048 -0.094 0.000 1.129 275 H CB 1.906 31.657 29.762 -0.018 0.000 1.861 275 H HN 0.532 nan 8.280 nan 0.000 0.546 276 G N -0.502 107.720 108.800 -0.962 0.000 2.427 276 G HA2 0.644 4.605 3.960 0.002 0.000 0.306 276 G HA3 0.644 4.605 3.960 0.002 0.000 0.306 276 G C -1.862 172.460 174.900 -0.964 0.000 1.280 276 G CA -0.538 43.943 45.100 -1.032 0.000 0.837 276 G HN 1.237 nan 8.290 nan 0.000 0.482 277 A N -0.119 122.217 122.820 -0.807 0.000 2.456 277 A HA 0.746 5.068 4.320 0.002 0.000 0.288 277 A C -0.624 176.917 177.584 -0.072 0.000 1.042 277 A CA -0.258 51.618 52.037 -0.270 0.000 0.738 277 A CB 0.539 19.542 19.000 0.005 0.000 1.266 277 A HN 1.878 nan 8.150 nan 0.000 0.407 278 I N -1.291 119.331 120.570 0.086 0.000 2.934 278 I HA 0.866 5.037 4.170 0.002 0.000 0.306 278 I C -0.373 175.816 176.117 0.119 0.000 1.110 278 I CA -0.796 60.572 61.300 0.114 0.000 1.019 278 I CB 2.431 40.510 38.000 0.132 0.000 1.227 278 I HN 0.305 nan 8.210 nan 0.000 0.434 279 S N 3.547 119.315 115.700 0.114 0.000 2.501 279 S HA 0.703 5.174 4.470 0.002 0.000 0.301 279 S C -0.512 174.152 174.600 0.105 0.000 1.096 279 S CA -0.617 57.654 58.200 0.118 0.000 1.063 279 S CB 1.529 64.795 63.200 0.110 0.000 1.042 279 S HN 0.575 nan 8.310 nan 0.000 0.494 280 M N 3.090 122.771 119.600 0.135 0.000 2.066 280 M HA 0.501 4.983 4.480 0.002 0.000 0.264 280 M C 0.550 176.944 176.300 0.155 0.000 0.886 280 M CA 0.075 55.439 55.300 0.107 0.000 0.810 280 M CB 0.867 33.495 32.600 0.045 0.000 1.451 280 M HN 0.949 nan 8.290 nan 0.000 0.373 281 G N 0.829 109.695 108.800 0.110 0.000 2.481 281 G HA2 -0.187 3.775 3.960 0.002 0.000 0.230 281 G HA3 -0.187 3.775 3.960 0.002 0.000 0.230 281 G C -0.097 174.853 174.900 0.082 0.000 1.210 281 G CA -0.078 45.086 45.100 0.105 0.000 0.936 281 G HN 0.500 nan 8.290 nan 0.000 0.583 282 D N 0.628 121.062 120.400 0.057 0.000 2.474 282 D HA 0.143 4.784 4.640 0.002 0.000 0.213 282 D C 1.559 177.810 176.300 -0.082 0.000 1.120 282 D CA 0.028 54.028 54.000 0.000 0.000 0.836 282 D CB 0.217 41.011 40.800 -0.010 0.000 1.019 282 D HN 0.255 nan 8.370 nan 0.000 0.507 283 N N -0.581 118.059 118.700 -0.099 0.000 2.294 283 N HA 0.029 4.770 4.740 0.002 0.000 0.186 283 N C -0.326 174.870 175.510 -0.524 0.000 1.107 283 N CA 0.180 52.974 53.050 -0.427 0.000 0.884 283 N CB 0.938 39.129 38.487 -0.494 0.000 1.030 283 N HN 0.119 nan 8.380 nan 0.000 0.482 284 W N 1.277 122.521 121.300 -0.093 0.000 2.656 284 W HA 0.419 5.080 4.660 0.002 0.000 0.327 284 W C -0.725 175.782 176.519 -0.021 0.000 1.041 284 W CA -0.583 56.744 57.345 -0.030 0.000 1.229 284 W CB 1.363 30.839 29.460 0.027 0.000 1.397 284 W HN -0.271 nan 8.180 nan 0.000 0.479 285 D N 2.473 123.003 120.400 0.217 0.000 2.490 285 D HA 0.655 5.296 4.640 0.002 0.000 0.232 285 D C -1.072 175.328 176.300 0.167 0.000 1.053 285 D CA -0.717 53.370 54.000 0.146 0.000 0.914 285 D CB 2.188 43.021 40.800 0.056 0.000 1.431 285 D HN 0.362 nan 8.370 nan 0.000 0.483 286 M N 1.409 121.086 119.600 0.127 0.000 2.371 286 M HA 0.429 4.910 4.480 0.002 0.000 0.287 286 M C -1.836 174.530 176.300 0.111 0.000 1.149 286 M CA -0.407 54.976 55.300 0.139 0.000 0.929 286 M CB 2.003 34.702 32.600 0.166 0.000 1.683 286 M HN 0.276 nan 8.290 nan 0.000 0.470 287 M N 3.934 123.578 119.600 0.075 0.000 2.537 287 M HA 0.625 5.106 4.480 0.002 0.000 0.324 287 M C -1.568 174.830 176.300 0.163 0.000 1.187 287 M CA -0.628 54.675 55.300 0.006 0.000 0.993 287 M CB 1.874 34.438 32.600 -0.058 0.000 1.666 287 M HN 0.653 nan 8.290 nan 0.000 0.461 288 Y N -0.580 119.778 120.300 0.097 0.000 2.581 288 Y HA 0.818 5.369 4.550 0.002 0.000 0.337 288 Y C -1.685 174.324 175.900 0.182 0.000 1.108 288 Y CA -1.512 56.665 58.100 0.127 0.000 1.033 288 Y CB 0.647 39.157 38.460 0.083 0.000 1.318 288 Y HN 0.433 nan 8.280 nan 0.000 0.459 289 V N -0.143 119.969 119.914 0.331 0.000 3.007 289 V HA 1.045 5.166 4.120 0.002 0.000 0.311 289 V C -0.266 176.004 176.094 0.294 0.000 1.120 289 V CA -0.573 61.891 62.300 0.273 0.000 0.980 289 V CB 1.641 33.571 31.823 0.178 0.000 1.033 289 V HN 1.428 nan 8.190 nan 0.000 0.429 290 G N 1.990 110.930 108.800 0.234 0.000 2.740 290 G HA2 0.704 4.665 3.960 0.002 0.000 0.296 290 G HA3 0.704 4.665 3.960 0.002 0.000 0.296 290 G C -1.433 173.518 174.900 0.084 0.000 1.439 290 G CA -0.561 44.653 45.100 0.190 0.000 1.066 290 G HN 0.920 nan 8.290 nan 0.000 0.527 291 M N 2.353 121.948 119.600 -0.008 0.000 2.421 291 M HA 0.686 5.167 4.480 0.002 0.000 0.287 291 M C -2.378 173.791 176.300 -0.218 0.000 1.183 291 M CA -1.074 54.119 55.300 -0.179 0.000 0.916 291 M CB 2.765 35.109 32.600 -0.426 0.000 1.701 291 M HN 0.572 nan 8.290 nan 0.000 0.470 292 Y N 3.147 123.195 120.300 -0.420 0.000 2.331 292 Y HA 0.550 5.101 4.550 0.002 0.000 0.334 292 Y C -1.540 174.062 175.900 -0.497 0.000 0.960 292 Y CA -0.295 57.400 58.100 -0.675 0.000 1.130 292 Y CB 1.457 39.387 38.460 -0.884 0.000 1.164 292 Y HN 0.737 nan 8.280 nan 0.000 0.458 293 Q N 5.231 124.414 119.800 -1.029 0.000 2.310 293 Q HA 0.298 4.639 4.340 0.002 0.000 0.270 293 Q C -2.064 173.487 176.000 -0.748 0.000 1.025 293 Q CA -0.797 54.596 55.803 -0.684 0.000 0.772 293 Q CB 1.400 29.947 28.738 -0.319 0.000 1.253 293 Q HN 0.772 nan 8.270 nan 0.000 0.450 294 D N 4.699 124.717 120.400 -0.638 0.000 2.381 294 D HA 0.359 5.000 4.640 0.002 0.000 0.235 294 D C -1.102 175.003 176.300 -0.325 0.000 1.068 294 D CA -0.343 53.389 54.000 -0.446 0.000 0.832 294 D CB 0.826 41.452 40.800 -0.290 0.000 1.101 294 D HN 0.555 nan 8.370 nan 0.000 0.515 295 I N 3.830 124.169 120.570 -0.385 0.000 2.330 295 I HA 0.275 4.447 4.170 0.002 0.000 0.286 295 I C -0.029 175.688 176.117 -0.666 0.000 1.025 295 I CA -0.610 60.347 61.300 -0.571 0.000 1.197 295 I CB 1.035 38.596 38.000 -0.731 0.000 1.358 295 I HN 0.315 nan 8.210 nan 0.000 0.467 296 N N 6.337 124.640 118.700 -0.661 0.000 2.501 296 N HA 0.290 5.031 4.740 0.002 0.000 0.245 296 N C -1.248 174.084 175.510 -0.297 0.000 0.974 296 N CA -0.608 52.145 53.050 -0.495 0.000 0.941 296 N CB 0.928 39.047 38.487 -0.613 0.000 1.122 296 N HN 0.352 nan 8.380 nan 0.000 0.507 297 W N 1.768 122.984 121.300 -0.140 0.000 2.516 297 W HA 0.282 4.943 4.660 0.002 0.000 0.343 297 W C 0.844 177.330 176.519 -0.056 0.000 1.094 297 W CA -0.814 56.478 57.345 -0.088 0.000 1.250 297 W CB 1.109 30.529 29.460 -0.065 0.000 1.308 297 W HN 0.521 nan 8.180 nan 0.000 0.588 298 D N 0.698 121.221 120.400 0.206 0.000 2.178 298 D HA -0.201 4.440 4.640 0.002 0.000 0.201 298 D C 1.556 177.901 176.300 0.075 0.000 0.980 298 D CA 1.526 55.589 54.000 0.105 0.000 0.842 298 D CB -0.225 40.616 40.800 0.067 0.000 0.948 298 D HN 0.365 nan 8.370 nan 0.000 0.472 299 N N 0.125 118.871 118.700 0.076 0.000 2.461 299 N HA -0.102 4.639 4.740 0.002 0.000 0.188 299 N C -0.190 175.359 175.510 0.065 0.000 1.134 299 N CA 0.559 53.633 53.050 0.041 0.000 0.878 299 N CB 0.160 38.641 38.487 -0.010 0.000 0.972 299 N HN -0.128 nan 8.380 nan 0.000 0.456 300 D N -2.107 118.355 120.400 0.103 0.000 3.006 300 D HA -0.190 4.451 4.640 0.002 0.000 0.205 300 D C -0.215 176.117 176.300 0.055 0.000 1.075 300 D CA 0.963 54.995 54.000 0.054 0.000 1.000 300 D CB -1.722 39.079 40.800 0.001 0.000 1.097 300 D HN 0.456 nan 8.370 nan 0.000 0.426 301 N N -0.196 118.615 118.700 0.186 0.000 2.279 301 N HA 0.290 5.031 4.740 0.002 0.000 0.226 301 N C 0.821 176.492 175.510 0.269 0.000 1.126 301 N CA 0.667 53.835 53.050 0.196 0.000 0.846 301 N CB 0.194 38.820 38.487 0.232 0.000 1.050 301 N HN 0.315 nan 8.380 nan 0.000 0.502 302 G N -0.955 107.893 108.800 0.080 0.000 2.489 302 G HA2 0.418 4.379 3.960 0.002 0.000 0.271 302 G HA3 0.418 4.379 3.960 0.002 0.000 0.271 302 G C -0.392 174.342 174.900 -0.276 0.000 1.427 302 G CA 0.086 44.972 45.100 -0.357 0.000 1.057 302 G HN 0.308 nan 8.290 nan 0.000 0.532 303 T N -3.084 111.278 114.554 -0.320 0.000 2.853 303 T HA 0.616 4.967 4.350 0.002 0.000 0.311 303 T C -1.092 173.520 174.700 -0.147 0.000 1.307 303 T CA -0.926 61.074 62.100 -0.167 0.000 1.019 303 T CB 2.302 71.149 68.868 -0.035 0.000 1.264 303 T HN 0.561 nan 8.240 nan 0.000 0.497 304 K N 0.943 121.317 120.400 -0.042 0.000 2.535 304 K HA 0.495 4.816 4.320 0.002 0.000 0.253 304 K C -2.017 174.646 176.600 0.104 0.000 0.953 304 K CA -0.676 55.578 56.287 -0.055 0.000 0.863 304 K CB 1.307 33.828 32.500 0.035 0.000 1.111 304 K HN 0.691 nan 8.250 nan 0.000 0.431 305 W N 6.515 127.651 121.300 -0.273 0.000 2.600 305 W HA 0.456 5.117 4.660 0.002 0.000 0.325 305 W C -2.033 174.380 176.519 -0.176 0.000 1.034 305 W CA -1.208 56.065 57.345 -0.121 0.000 1.226 305 W CB 0.679 30.059 29.460 -0.134 0.000 1.379 305 W HN 0.499 nan 8.180 nan 0.000 0.466 306 W N 5.323 126.685 121.300 0.104 0.000 2.529 306 W HA 0.604 5.265 4.660 0.002 0.000 0.321 306 W C -0.118 176.339 176.519 -0.102 0.000 1.047 306 W CA -0.364 56.982 57.345 0.003 0.000 1.216 306 W CB 2.146 31.736 29.460 0.217 0.000 1.357 306 W HN 0.292 nan 8.180 nan 0.000 0.489 307 T N 0.538 115.096 114.554 0.005 0.000 2.906 307 T HA 0.810 5.161 4.350 0.002 0.000 0.295 307 T C -0.782 174.073 174.700 0.258 0.000 1.061 307 T CA -0.987 61.196 62.100 0.137 0.000 1.000 307 T CB 1.578 70.432 68.868 -0.023 0.000 1.103 307 T HN 0.459 nan 8.240 nan 0.000 0.486 308 V N -2.032 118.098 119.914 0.361 0.000 3.000 308 V HA 1.010 5.131 4.120 0.002 0.000 0.300 308 V C -0.301 175.937 176.094 0.240 0.000 1.251 308 V CA -0.602 61.880 62.300 0.303 0.000 0.972 308 V CB 1.349 33.314 31.823 0.236 0.000 1.065 308 V HN 1.505 nan 8.190 nan 0.000 0.431 309 G N 2.519 111.467 108.800 0.245 0.000 2.646 309 G HA2 0.855 4.816 3.960 0.002 0.000 0.291 309 G HA3 0.855 4.816 3.960 0.002 0.000 0.291 309 G C -1.523 173.497 174.900 0.200 0.000 1.445 309 G CA -0.223 44.925 45.100 0.079 0.000 0.814 309 G HN 1.799 nan 8.290 nan 0.000 0.495 310 I N -2.424 118.229 120.570 0.138 0.000 2.865 310 I HA 0.898 5.069 4.170 0.002 0.000 0.302 310 I C -0.730 175.482 176.117 0.158 0.000 1.140 310 I CA -1.487 59.919 61.300 0.175 0.000 1.021 310 I CB 2.808 40.883 38.000 0.126 0.000 1.233 310 I HN 0.530 nan 8.210 nan 0.000 0.427 311 R N 4.469 125.068 120.500 0.166 0.000 2.629 311 R HA 0.483 4.825 4.340 0.002 0.000 0.275 311 R C -2.894 173.491 176.300 0.141 0.000 1.719 311 R CA -1.410 54.779 56.100 0.147 0.000 1.472 311 R CB 1.314 31.697 30.300 0.139 0.000 1.237 311 R HN 0.463 nan 8.270 nan 0.000 0.589 312 P HA 0.110 nan 4.420 nan 0.000 0.275 312 P C -0.950 176.483 177.300 0.222 0.000 1.228 312 P CA -0.251 62.992 63.100 0.238 0.000 0.786 312 P CB 1.232 33.109 31.700 0.296 0.000 0.927 313 M N 3.894 123.623 119.600 0.214 0.000 2.197 313 M HA 0.339 4.821 4.480 0.002 0.000 0.301 313 M C -1.965 174.281 176.300 -0.091 0.000 0.987 313 M CA -1.038 54.300 55.300 0.064 0.000 0.921 313 M CB 1.601 34.203 32.600 0.003 0.000 1.569 313 M HN 0.263 nan 8.290 nan 0.000 0.431 314 Y N 4.838 124.871 120.300 -0.444 0.000 2.353 314 Y HA 0.419 4.970 4.550 0.002 0.000 0.340 314 Y C -0.852 174.613 175.900 -0.724 0.000 0.972 314 Y CA -0.377 57.158 58.100 -0.940 0.000 1.157 314 Y CB 0.939 38.627 38.460 -1.288 0.000 1.157 314 Y HN 0.531 nan 8.280 nan 0.000 0.495 315 K N 6.414 126.074 120.400 -1.234 0.000 2.250 315 K HA 0.056 4.377 4.320 0.002 0.000 0.285 315 K C -0.154 175.898 176.600 -0.914 0.000 1.097 315 K CA -0.167 55.643 56.287 -0.794 0.000 0.913 315 K CB 0.443 32.644 32.500 -0.499 0.000 1.179 315 K HN 0.827 nan 8.250 nan 0.000 0.462 316 W N 1.584 122.606 121.300 -0.463 0.000 2.418 316 W HA -0.071 4.591 4.660 0.002 0.000 0.292 316 W C 0.878 177.287 176.519 -0.183 0.000 1.213 316 W CA 0.430 57.627 57.345 -0.247 0.000 1.283 316 W CB 0.426 29.823 29.460 -0.105 0.000 1.119 316 W HN 0.326 nan 8.180 nan 0.000 0.542 317 T N -2.001 112.583 114.554 0.049 0.000 2.843 317 T HA 0.160 4.511 4.350 0.002 0.000 0.302 317 T C -2.070 172.617 174.700 -0.022 0.000 1.232 317 T CA -1.171 60.946 62.100 0.028 0.000 1.009 317 T CB 1.529 70.441 68.868 0.074 0.000 1.254 317 T HN -0.497 nan 8.240 nan 0.000 0.504 318 P HA 0.035 nan 4.420 nan 0.000 0.218 318 P C 1.124 178.428 177.300 0.008 0.000 1.148 318 P CA 0.996 64.092 63.100 -0.006 0.000 0.822 318 P CB -0.048 31.659 31.700 0.013 0.000 0.784 319 I N -7.057 113.533 120.570 0.033 0.000 4.139 319 I HA 0.351 4.522 4.170 0.002 0.000 0.335 319 I C 0.705 176.840 176.117 0.029 0.000 1.327 319 I CA -0.093 61.243 61.300 0.060 0.000 1.112 319 I CB 0.114 38.185 38.000 0.118 0.000 1.058 319 I HN -0.180 nan 8.210 nan 0.000 0.396 320 M N 2.847 122.428 119.600 -0.032 0.000 2.311 320 M HA 0.575 5.056 4.480 0.002 0.000 0.325 320 M C -0.881 175.369 176.300 -0.083 0.000 1.061 320 M CA -0.260 54.924 55.300 -0.194 0.000 0.957 320 M CB 1.710 34.161 32.600 -0.247 0.000 1.646 320 M HN 0.318 nan 8.290 nan 0.000 0.434 321 S N 2.216 117.836 115.700 -0.134 0.000 2.638 321 S HA 0.699 5.170 4.470 0.002 0.000 0.274 321 S C -1.017 173.622 174.600 0.064 0.000 1.157 321 S CA -0.775 57.424 58.200 -0.002 0.000 0.826 321 S CB 2.167 65.303 63.200 -0.106 0.000 1.139 321 S HN 0.629 nan 8.310 nan 0.000 0.474 322 T N 1.634 116.271 114.554 0.139 0.000 2.770 322 T HA 0.637 4.988 4.350 0.002 0.000 0.283 322 T C -0.794 173.963 174.700 0.094 0.000 0.988 322 T CA -0.430 61.778 62.100 0.180 0.000 0.957 322 T CB 1.017 70.103 68.868 0.362 0.000 0.930 322 T HN 0.610 nan 8.240 nan 0.000 0.443 323 V N 4.931 124.908 119.914 0.104 0.000 2.555 323 V HA 0.655 4.776 4.120 0.002 0.000 0.302 323 V C -0.128 176.054 176.094 0.146 0.000 1.038 323 V CA -0.954 61.411 62.300 0.109 0.000 0.887 323 V CB 1.810 33.689 31.823 0.093 0.000 0.991 323 V HN 0.905 nan 8.190 nan 0.000 0.434 324 M N 3.483 123.174 119.600 0.152 0.000 2.530 324 M HA 0.710 5.191 4.480 0.002 0.000 0.307 324 M C -1.200 175.194 176.300 0.156 0.000 1.161 324 M CA -0.335 55.063 55.300 0.162 0.000 0.903 324 M CB 2.525 35.222 32.600 0.160 0.000 1.711 324 M HN 0.804 nan 8.290 nan 0.000 0.451 325 E N 4.169 124.466 120.200 0.161 0.000 2.256 325 E HA 0.576 4.927 4.350 0.002 0.000 0.268 325 E C -1.990 174.687 176.600 0.127 0.000 0.877 325 E CA -0.594 55.898 56.400 0.153 0.000 0.757 325 E CB 1.925 31.733 29.700 0.180 0.000 1.183 325 E HN 0.792 nan 8.360 nan 0.000 0.418 326 I N 3.151 123.764 120.570 0.071 0.000 2.436 326 I HA 0.581 4.752 4.170 0.002 0.000 0.289 326 I C 0.070 176.083 176.117 -0.172 0.000 1.010 326 I CA -0.739 60.574 61.300 0.022 0.000 1.098 326 I CB 2.147 40.170 38.000 0.038 0.000 1.266 326 I HN 0.557 nan 8.210 nan 0.000 0.434 327 G N 4.561 113.174 108.800 -0.312 0.000 2.638 327 G HA2 0.577 4.538 3.960 0.002 0.000 0.302 327 G HA3 0.577 4.538 3.960 0.002 0.000 0.302 327 G C -2.322 172.419 174.900 -0.265 0.000 1.365 327 G CA -0.438 44.081 45.100 -0.969 0.000 0.987 327 G HN 0.423 nan 8.290 nan 0.000 0.495 328 Y N 1.364 121.535 120.300 -0.215 0.000 2.391 328 Y HA 0.582 5.133 4.550 0.002 0.000 0.341 328 Y C -1.055 175.012 175.900 0.278 0.000 0.965 328 Y CA -1.025 57.139 58.100 0.106 0.000 1.067 328 Y CB 2.094 40.613 38.460 0.098 0.000 1.199 328 Y HN 0.442 nan 8.280 nan 0.000 0.450 329 D N 4.684 124.894 120.400 -0.316 0.000 2.457 329 D HA 0.236 4.877 4.640 0.002 0.000 0.240 329 D C -1.408 174.615 176.300 -0.462 0.000 1.041 329 D CA -0.576 53.356 54.000 -0.113 0.000 0.861 329 D CB 2.148 43.046 40.800 0.163 0.000 1.394 329 D HN 0.570 nan 8.370 nan 0.000 0.473 330 N N 1.501 120.187 118.700 -0.022 0.000 2.500 330 N HA 0.268 5.009 4.740 0.002 0.000 0.291 330 N C -1.842 173.893 175.510 0.376 0.000 1.092 330 N CA -0.327 52.798 53.050 0.125 0.000 0.890 330 N CB 1.847 40.474 38.487 0.233 0.000 1.466 330 N HN 0.053 nan 8.380 nan 0.000 0.507 331 V N 2.414 122.504 119.914 0.294 0.000 2.487 331 V HA 0.422 4.543 4.120 0.002 0.000 0.298 331 V C 0.001 176.358 176.094 0.438 0.000 1.028 331 V CA -0.830 61.677 62.300 0.345 0.000 0.860 331 V CB 1.754 33.703 31.823 0.210 0.000 0.991 331 V HN 0.606 nan 8.190 nan 0.000 0.427 332 E N 2.512 122.905 120.200 0.322 0.000 2.151 332 E HA 0.437 4.789 4.350 0.002 0.000 0.275 332 E C -0.327 176.194 176.600 -0.132 0.000 0.936 332 E CA -0.321 56.175 56.400 0.160 0.000 0.777 332 E CB 1.595 31.381 29.700 0.143 0.000 1.108 332 E HN 0.721 nan 8.360 nan 0.000 0.401 333 S N 3.240 118.548 115.700 -0.654 0.000 2.531 333 S HA -0.044 4.428 4.470 0.002 0.000 0.279 333 S C 0.977 175.275 174.600 -0.503 0.000 1.305 333 S CA 0.002 57.582 58.200 -1.033 0.000 1.058 333 S CB 1.359 63.481 63.200 -1.797 0.000 0.899 333 S HN 0.772 nan 8.310 nan 0.000 0.493 334 Q N 3.837 123.420 119.800 -0.362 0.000 2.167 334 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 334 Q C 2.197 178.075 176.000 -0.205 0.000 0.970 334 Q CA 1.159 56.834 55.803 -0.214 0.000 0.855 334 Q CB -0.031 28.613 28.738 -0.158 0.000 0.911 334 Q HN 0.837 nan 8.270 nan 0.000 0.438 335 R N -0.533 119.806 120.500 -0.267 0.000 2.062 335 R HA -0.092 4.250 4.340 0.002 0.000 0.229 335 R C 2.119 178.287 176.300 -0.219 0.000 1.128 335 R CA 1.897 57.866 56.100 -0.218 0.000 0.960 335 R CB -0.017 30.143 30.300 -0.234 0.000 0.855 335 R HN 0.385 nan 8.270 nan 0.000 0.432 336 T N -4.855 109.519 114.554 -0.299 0.000 2.990 336 T HA 0.222 4.573 4.350 0.002 0.000 0.250 336 T C 1.285 175.879 174.700 -0.177 0.000 1.041 336 T CA 0.593 62.557 62.100 -0.227 0.000 1.010 336 T CB 0.947 69.667 68.868 -0.248 0.000 1.003 336 T HN 0.390 nan 8.240 nan 0.000 0.499 337 G N 1.625 110.297 108.800 -0.214 0.000 2.184 337 G HA2 -0.219 3.742 3.960 0.002 0.000 0.264 337 G HA3 -0.219 3.742 3.960 0.002 0.000 0.264 337 G C -0.170 174.676 174.900 -0.090 0.000 0.975 337 G CA 0.240 45.265 45.100 -0.126 0.000 0.642 337 G HN 0.618 nan 8.290 nan 0.000 0.536 338 D N 0.424 120.743 120.400 -0.136 0.000 2.371 338 D HA 0.440 5.081 4.640 0.002 0.000 0.242 338 D C 0.585 176.972 176.300 0.145 0.000 1.218 338 D CA 0.422 54.440 54.000 0.031 0.000 0.945 338 D CB 0.580 41.458 40.800 0.130 0.000 1.137 338 D HN 0.298 nan 8.370 nan 0.000 0.464 339 K N 1.126 121.715 120.400 0.315 0.000 2.378 339 K HA 0.359 4.680 4.320 0.002 0.000 0.252 339 K C -0.879 175.924 176.600 0.337 0.000 0.931 339 K CA -0.814 55.685 56.287 0.354 0.000 0.794 339 K CB 1.664 34.303 32.500 0.231 0.000 1.181 339 K HN 0.224 nan 8.250 nan 0.000 0.425 340 N N 2.660 121.527 118.700 0.279 0.000 2.342 340 N HA 0.309 5.050 4.740 0.002 0.000 0.293 340 N C -1.268 174.285 175.510 0.071 0.000 1.026 340 N CA -0.623 52.452 53.050 0.042 0.000 0.857 340 N CB 1.395 39.724 38.487 -0.263 0.000 1.256 340 N HN 0.697 nan 8.380 nan 0.000 0.484 341 N N 0.345 119.090 118.700 0.076 0.000 2.416 341 N HA 0.422 5.164 4.740 0.002 0.000 0.276 341 N C -1.443 174.119 175.510 0.087 0.000 1.261 341 N CA -0.585 52.495 53.050 0.050 0.000 0.790 341 N CB 2.868 41.438 38.487 0.139 0.000 1.554 341 N HN 0.427 nan 8.380 nan 0.000 0.481 342 Q N 0.459 120.280 119.800 0.035 0.000 2.386 342 Q HA 0.291 4.633 4.340 0.002 0.000 0.274 342 Q C -2.136 173.986 176.000 0.202 0.000 1.011 342 Q CA -0.776 55.094 55.803 0.113 0.000 0.867 342 Q CB 2.062 30.862 28.738 0.103 0.000 1.409 342 Q HN 0.714 nan 8.270 nan 0.000 0.395 343 Y N 0.524 120.941 120.300 0.196 0.000 2.425 343 Y HA 0.710 5.261 4.550 0.002 0.000 0.344 343 Y C -1.449 174.533 175.900 0.137 0.000 0.969 343 Y CA -0.950 57.277 58.100 0.212 0.000 1.052 343 Y CB 1.597 40.216 38.460 0.264 0.000 1.215 343 Y HN 0.423 nan 8.280 nan 0.000 0.451 344 K N 5.041 125.599 120.400 0.264 0.000 2.397 344 K HA 0.661 4.982 4.320 0.002 0.000 0.253 344 K C -1.946 174.809 176.600 0.258 0.000 0.932 344 K CA -0.736 55.671 56.287 0.200 0.000 0.795 344 K CB 1.509 34.136 32.500 0.211 0.000 1.159 344 K HN 0.976 nan 8.250 nan 0.000 0.424 345 I N 2.554 123.311 120.570 0.312 0.000 2.466 345 I HA 0.266 4.437 4.170 0.002 0.000 0.289 345 I C -0.611 175.690 176.117 0.306 0.000 1.026 345 I CA -0.605 60.875 61.300 0.299 0.000 1.078 345 I CB 2.361 40.562 38.000 0.335 0.000 1.249 345 I HN 0.471 nan 8.210 nan 0.000 0.429 346 T N 6.664 121.374 114.554 0.260 0.000 2.861 346 T HA 0.553 4.904 4.350 0.002 0.000 0.287 346 T C -0.756 174.095 174.700 0.252 0.000 1.003 346 T CA -0.526 61.745 62.100 0.284 0.000 0.977 346 T CB 1.799 70.811 68.868 0.240 0.000 0.996 346 T HN 0.306 nan 8.240 nan 0.000 0.448 347 L N 2.648 124.043 121.223 0.286 0.000 2.356 347 L HA 0.821 5.162 4.340 0.002 0.000 0.277 347 L C -0.791 176.253 176.870 0.289 0.000 0.996 347 L CA -0.716 54.270 54.840 0.244 0.000 0.822 347 L CB 1.304 43.488 42.059 0.209 0.000 1.256 347 L HN 0.837 nan 8.230 nan 0.000 0.413 348 A N 3.749 126.715 122.820 0.243 0.000 2.449 348 A HA 0.634 4.955 4.320 0.002 0.000 0.302 348 A C -1.234 176.447 177.584 0.162 0.000 1.048 348 A CA -0.544 51.648 52.037 0.259 0.000 0.708 348 A CB 2.035 21.201 19.000 0.277 0.000 1.274 348 A HN 0.592 nan 8.150 nan 0.000 0.410 349 Q N 0.923 120.801 119.800 0.130 0.000 2.257 349 Q HA 0.544 4.885 4.340 0.002 0.000 0.255 349 Q C -0.517 175.407 176.000 -0.126 0.000 0.920 349 Q CA 0.110 55.884 55.803 -0.049 0.000 0.927 349 Q CB 1.080 29.754 28.738 -0.107 0.000 1.229 349 Q HN 0.737 nan 8.270 nan 0.000 0.433 350 Q N 3.643 123.254 119.800 -0.316 0.000 2.359 350 Q HA 0.412 4.753 4.340 0.002 0.000 0.274 350 Q C -1.551 174.231 176.000 -0.363 0.000 1.074 350 Q CA -0.596 55.114 55.803 -0.156 0.000 0.810 350 Q CB 1.268 30.009 28.738 0.004 0.000 1.342 350 Q HN 0.682 nan 8.270 nan 0.000 0.427 351 W N 4.720 126.060 121.300 0.066 0.000 2.471 351 W HA 0.338 4.999 4.660 0.002 0.000 0.318 351 W C -0.192 176.342 176.519 0.026 0.000 1.034 351 W CA -0.558 56.814 57.345 0.044 0.000 1.224 351 W CB 1.921 31.403 29.460 0.036 0.000 1.335 351 W HN 0.629 nan 8.180 nan 0.000 0.452 352 Q N 1.330 121.231 119.800 0.168 0.000 2.456 352 Q HA 0.622 4.964 4.340 0.002 0.000 0.283 352 Q C -1.207 174.836 176.000 0.072 0.000 1.084 352 Q CA -0.864 54.993 55.803 0.091 0.000 0.801 352 Q CB 1.791 30.550 28.738 0.034 0.000 1.434 352 Q HN 0.421 nan 8.270 nan 0.000 0.419 353 A N 0.860 123.704 122.820 0.040 0.000 3.056 353 A HA 0.643 4.964 4.320 0.002 0.000 0.274 353 A C 0.519 178.127 177.584 0.039 0.000 1.661 353 A CA 0.574 52.634 52.037 0.039 0.000 1.363 353 A CB -1.276 17.738 19.000 0.023 0.000 1.139 353 A HN 1.360 nan 8.150 nan 0.000 0.598 354 G N 0.930 109.756 108.800 0.043 0.000 2.347 354 G HA2 0.257 4.218 3.960 0.002 0.000 0.477 354 G HA3 0.257 4.218 3.960 0.002 0.000 0.477 354 G C -0.588 174.333 174.900 0.034 0.000 1.349 354 G CA -0.020 45.107 45.100 0.045 0.000 1.000 354 G HN 0.696 nan 8.290 nan 0.000 0.605 355 D N -1.016 119.404 120.400 0.034 0.000 2.559 355 D HA 0.430 5.071 4.640 0.002 0.000 0.234 355 D C 0.719 177.030 176.300 0.019 0.000 1.226 355 D CA 0.442 54.447 54.000 0.008 0.000 0.830 355 D CB 0.693 41.489 40.800 -0.007 0.000 1.028 355 D HN 0.579 nan 8.370 nan 0.000 0.492 356 S N -0.377 115.357 115.700 0.057 0.000 2.664 356 S HA 0.441 4.912 4.470 0.002 0.000 0.304 356 S C 0.751 175.381 174.600 0.050 0.000 1.099 356 S CA -0.873 57.384 58.200 0.096 0.000 1.003 356 S CB 1.314 64.637 63.200 0.204 0.000 1.092 356 S HN 0.162 nan 8.310 nan 0.000 0.525 357 I N 1.656 122.224 120.570 -0.004 0.000 2.928 357 I HA 0.135 4.306 4.170 0.002 0.000 0.266 357 I C 0.523 176.498 176.117 -0.236 0.000 1.234 357 I CA 0.640 61.851 61.300 -0.148 0.000 1.483 357 I CB 0.060 37.920 38.000 -0.234 0.000 1.097 357 I HN 0.774 nan 8.210 nan 0.000 0.455 358 W N 0.521 121.882 121.300 0.101 0.000 3.139 358 W HA 0.157 4.818 4.660 0.002 0.000 0.260 358 W C 1.324 177.899 176.519 0.093 0.000 1.312 358 W CA -0.394 57.053 57.345 0.171 0.000 1.606 358 W CB -0.124 29.471 29.460 0.226 0.000 1.118 358 W HN -0.086 nan 8.180 nan 0.000 0.675 359 S N 2.113 117.919 115.700 0.177 0.000 2.533 359 S HA 0.298 4.769 4.470 0.002 0.000 0.282 359 S C 0.270 174.801 174.600 -0.115 0.000 1.304 359 S CA -0.154 58.083 58.200 0.061 0.000 1.063 359 S CB 0.409 63.639 63.200 0.051 0.000 0.881 359 S HN -0.005 nan 8.310 nan 0.000 0.493 360 R N 2.438 122.807 120.500 -0.218 0.000 2.725 360 R HA 0.526 4.868 4.340 0.002 0.000 0.277 360 R C -2.832 173.365 176.300 -0.171 0.000 0.987 360 R CA -2.110 53.777 56.100 -0.356 0.000 0.901 360 R CB 0.890 30.639 30.300 -0.918 0.000 1.207 360 R HN 0.385 nan 8.270 nan 0.000 0.463 361 P HA 0.401 nan 4.420 nan 0.000 0.274 361 P C -1.160 176.103 177.300 -0.063 0.000 1.246 361 P CA -0.492 62.538 63.100 -0.116 0.000 0.795 361 P CB 0.905 32.566 31.700 -0.065 0.000 1.006 362 A N 1.580 124.377 122.820 -0.038 0.000 2.374 362 A HA 0.664 4.985 4.320 0.002 0.000 0.305 362 A C -0.603 177.042 177.584 0.101 0.000 1.053 362 A CA -0.772 51.289 52.037 0.041 0.000 0.726 362 A CB 0.800 19.812 19.000 0.020 0.000 1.229 362 A HN 0.437 nan 8.150 nan 0.000 0.431 363 I N 2.275 122.958 120.570 0.189 0.000 2.355 363 I HA 0.422 4.593 4.170 0.002 0.000 0.288 363 I C 0.027 176.360 176.117 0.361 0.000 0.999 363 I CA -0.333 61.109 61.300 0.238 0.000 1.163 363 I CB 1.607 39.728 38.000 0.202 0.000 1.316 363 I HN 0.688 nan 8.210 nan 0.000 0.454 364 R N 4.773 125.468 120.500 0.325 0.000 2.637 364 R HA 0.761 5.102 4.340 0.002 0.000 0.291 364 R C -1.272 175.288 176.300 0.433 0.000 0.963 364 R CA -0.812 55.511 56.100 0.371 0.000 0.901 364 R CB 2.557 33.059 30.300 0.337 0.000 1.160 364 R HN 0.280 nan 8.270 nan 0.000 0.457 365 V N 4.244 124.415 119.914 0.429 0.000 2.444 365 V HA 0.552 4.673 4.120 0.002 0.000 0.294 365 V C -0.871 175.441 176.094 0.364 0.000 1.022 365 V CA -0.629 61.883 62.300 0.353 0.000 0.850 365 V CB 0.857 32.876 31.823 0.327 0.000 0.992 365 V HN 0.689 nan 8.190 nan 0.000 0.426 366 F N 2.704 122.826 119.950 0.286 0.000 2.650 366 F HA 1.027 5.556 4.527 0.002 0.000 0.320 366 F C -0.345 175.668 175.800 0.355 0.000 1.091 366 F CA -1.375 56.793 58.000 0.280 0.000 0.962 366 F CB 1.899 41.054 39.000 0.257 0.000 1.363 366 F HN 0.574 nan 8.300 nan 0.000 0.482 367 A N 0.964 124.128 122.820 0.573 0.000 2.398 367 A HA 0.753 5.074 4.320 0.002 0.000 0.301 367 A C -1.231 176.744 177.584 0.651 0.000 1.041 367 A CA -0.634 51.750 52.037 0.578 0.000 0.711 367 A CB 1.492 20.741 19.000 0.414 0.000 1.240 367 A HN 0.849 nan 8.150 nan 0.000 0.420 368 T N 1.586 116.570 114.554 0.717 0.000 2.861 368 T HA 0.576 4.928 4.350 0.002 0.000 0.287 368 T C -1.640 173.422 174.700 0.604 0.000 1.003 368 T CA -0.093 62.370 62.100 0.605 0.000 0.977 368 T CB 0.950 70.175 68.868 0.595 0.000 0.996 368 T HN 0.578 nan 8.240 nan 0.000 0.448 369 Y N 2.143 122.642 120.300 0.333 0.000 2.391 369 Y HA 0.692 5.243 4.550 0.002 0.000 0.341 369 Y C -0.923 175.026 175.900 0.081 0.000 0.965 369 Y CA -0.886 57.350 58.100 0.227 0.000 1.067 369 Y CB 1.097 39.665 38.460 0.180 0.000 1.199 369 Y HN 0.788 nan 8.280 nan 0.000 0.450 370 A N 6.480 128.820 122.820 -0.800 0.000 2.386 370 A HA 0.728 5.050 4.320 0.002 0.000 0.311 370 A C -1.615 175.365 177.584 -1.008 0.000 1.068 370 A CA -0.940 50.664 52.037 -0.722 0.000 0.743 370 A CB 1.715 20.319 19.000 -0.659 0.000 1.258 370 A HN 0.572 nan 8.150 nan 0.000 0.429 371 K N 1.827 121.717 120.400 -0.850 0.000 2.507 371 K HA 0.511 4.832 4.320 0.002 0.000 0.251 371 K C -1.970 174.379 176.600 -0.419 0.000 0.943 371 K CA -0.328 55.468 56.287 -0.820 0.000 0.794 371 K CB 1.486 33.491 32.500 -0.825 0.000 1.188 371 K HN 0.819 nan 8.250 nan 0.000 0.428 372 W N 2.034 123.157 121.300 -0.296 0.000 2.975 372 W HA 0.621 5.282 4.660 0.002 0.000 0.342 372 W C -1.125 175.344 176.519 -0.084 0.000 1.168 372 W CA -0.878 56.367 57.345 -0.166 0.000 1.141 372 W CB 0.952 30.322 29.460 -0.150 0.000 1.445 372 W HN 0.398 nan 8.180 nan 0.000 0.560 373 D N 1.054 121.572 120.400 0.196 0.000 2.375 373 D HA 0.200 4.841 4.640 0.002 0.000 0.241 373 D C -1.409 174.977 176.300 0.143 0.000 1.361 373 D CA -0.221 53.852 54.000 0.122 0.000 0.995 373 D CB 1.024 41.874 40.800 0.083 0.000 1.312 373 D HN 0.547 nan 8.370 nan 0.000 0.576 374 E N 2.557 122.846 120.200 0.149 0.000 2.145 374 E HA 0.295 4.646 4.350 0.002 0.000 0.270 374 E C 0.198 176.831 176.600 0.056 0.000 0.906 374 E CA -0.543 55.878 56.400 0.036 0.000 0.761 374 E CB 2.388 32.055 29.700 -0.055 0.000 1.116 374 E HN 0.202 nan 8.360 nan 0.000 0.408 375 K N 2.442 122.895 120.400 0.088 0.000 2.358 375 K HA 0.124 4.446 4.320 0.002 0.000 0.200 375 K C -0.392 176.362 176.600 0.256 0.000 1.030 375 K CA -0.002 56.385 56.287 0.166 0.000 1.097 375 K CB 0.640 33.252 32.500 0.187 0.000 0.862 375 K HN 0.490 nan 8.250 nan 0.000 0.534 376 W N -1.165 120.133 121.300 -0.004 0.000 3.025 376 W HA 0.674 5.335 4.660 0.002 0.000 0.343 376 W C -0.927 175.539 176.519 -0.087 0.000 1.246 376 W CA -1.016 56.290 57.345 -0.065 0.000 1.178 376 W CB 0.392 29.769 29.460 -0.139 0.000 1.463 376 W HN -0.082 nan 8.180 nan 0.000 0.578 377 G N 0.146 108.996 108.800 0.083 0.000 2.608 377 G HA2 0.558 4.520 3.960 0.002 0.000 0.291 377 G HA3 0.558 4.520 3.960 0.002 0.000 0.291 377 G C -2.787 172.082 174.900 -0.053 0.000 1.425 377 G CA -1.007 44.000 45.100 -0.155 0.000 0.787 377 G HN 0.420 nan 8.290 nan 0.000 0.484 378 Y N 0.362 120.694 120.300 0.053 0.000 2.308 378 Y HA 0.400 4.951 4.550 0.002 0.000 0.329 378 Y C 0.258 175.990 175.900 -0.281 0.000 1.111 378 Y CA -0.406 57.591 58.100 -0.171 0.000 1.179 378 Y CB 1.621 39.910 38.460 -0.286 0.000 1.201 378 Y HN 0.414 nan 8.280 nan 0.000 0.483 379 D N 2.255 122.448 120.400 -0.344 0.000 2.365 379 D HA 0.076 4.718 4.640 0.002 0.000 0.237 379 D C -0.941 175.064 176.300 -0.491 0.000 1.190 379 D CA 0.017 53.873 54.000 -0.240 0.000 0.867 379 D CB 0.069 40.636 40.800 -0.388 0.000 1.050 379 D HN 0.417 nan 8.370 nan 0.000 0.491 380 Y N 1.663 121.933 120.300 -0.051 0.000 2.696 380 Y HA 0.135 4.686 4.550 0.002 0.000 0.260 380 Y C 0.984 176.912 175.900 0.046 0.000 1.165 380 Y CA -0.522 57.370 58.100 -0.347 0.000 1.189 380 Y CB -0.033 38.282 38.460 -0.241 0.000 1.180 380 Y HN 0.253 nan 8.280 nan 0.000 0.538 381 T N -2.517 112.209 114.554 0.287 0.000 2.828 381 T HA 0.565 4.917 4.350 0.002 0.000 0.290 381 T C 1.225 176.132 174.700 0.345 0.000 1.019 381 T CA 0.195 62.473 62.100 0.297 0.000 1.031 381 T CB 1.339 70.374 68.868 0.278 0.000 1.001 381 T HN 0.630 nan 8.240 nan 0.000 0.531 382 G N 2.163 111.110 108.800 0.246 0.000 2.574 382 G HA2 -0.216 3.746 3.960 0.002 0.000 0.286 382 G HA3 -0.216 3.746 3.960 0.002 0.000 0.286 382 G C -0.220 174.798 174.900 0.197 0.000 1.212 382 G CA 0.241 45.450 45.100 0.182 0.000 0.979 382 G HN 1.551 nan 8.290 nan 0.000 0.557 383 N N -0.540 118.177 118.700 0.029 0.000 2.774 383 N HA 0.582 5.323 4.740 0.002 0.000 0.264 383 N C 0.951 176.122 175.510 -0.565 0.000 1.415 383 N CA -0.071 52.811 53.050 -0.280 0.000 0.815 383 N CB 1.401 39.791 38.487 -0.162 0.000 1.514 383 N HN 1.341 nan 8.380 nan 0.000 0.523 384 A N -0.199 122.038 122.820 -0.972 0.000 2.070 384 A HA -0.193 4.128 4.320 0.002 0.000 0.220 384 A C 1.555 178.954 177.584 -0.308 0.000 1.159 384 A CA 1.984 53.634 52.037 -0.645 0.000 0.656 384 A CB -0.748 17.962 19.000 -0.484 0.000 0.800 384 A HN 0.791 nan 8.150 nan 0.000 0.453 385 D N -0.179 119.889 120.400 -0.554 0.000 2.137 385 D HA -0.091 4.550 4.640 0.002 0.000 0.202 385 D C 1.622 177.762 176.300 -0.267 0.000 0.970 385 D CA 1.223 54.922 54.000 -0.502 0.000 0.837 385 D CB -0.123 39.912 40.800 -1.275 0.000 0.981 385 D HN 0.355 nan 8.370 nan 0.000 0.475 386 N N 0.123 118.676 118.700 -0.245 0.000 2.300 386 N HA -0.077 4.664 4.740 0.002 0.000 0.179 386 N C 0.157 175.651 175.510 -0.026 0.000 1.016 386 N CA 0.487 53.475 53.050 -0.102 0.000 0.876 386 N CB -0.240 38.211 38.487 -0.059 0.000 0.979 386 N HN 0.116 nan 8.380 nan 0.000 0.432 387 N N 0.437 119.132 118.700 -0.008 0.000 2.479 387 N HA 0.342 5.083 4.740 0.002 0.000 0.261 387 N C 0.098 175.654 175.510 0.077 0.000 0.979 387 N CA -0.294 52.803 53.050 0.078 0.000 0.930 387 N CB 1.491 40.089 38.487 0.184 0.000 1.172 387 N HN -0.020 nan 8.380 nan 0.000 0.499 388 A N 3.547 126.405 122.820 0.064 0.000 2.066 388 A HA -0.058 4.264 4.320 0.002 0.000 0.218 388 A C 1.333 178.949 177.584 0.053 0.000 1.157 388 A CA 0.992 53.060 52.037 0.051 0.000 0.670 388 A CB -0.150 18.873 19.000 0.039 0.000 0.804 388 A HN 0.665 nan 8.150 nan 0.000 0.453 389 N N -1.193 117.541 118.700 0.056 0.000 2.322 389 N HA 0.130 4.871 4.740 0.002 0.000 0.194 389 N C -0.221 175.266 175.510 -0.038 0.000 1.126 389 N CA -0.320 52.722 53.050 -0.013 0.000 0.845 389 N CB -0.482 37.966 38.487 -0.066 0.000 0.976 389 N HN 0.434 nan 8.380 nan 0.000 0.475 390 F N 0.949 120.819 119.950 -0.134 0.000 2.593 390 F HA 0.164 4.692 4.527 0.002 0.000 0.393 390 F C 1.628 177.251 175.800 -0.296 0.000 1.037 390 F CA 1.077 58.941 58.000 -0.227 0.000 1.195 390 F CB 0.054 38.860 39.000 -0.323 0.000 1.034 390 F HN 0.293 nan 8.300 nan 0.000 0.552 391 G N 3.477 111.799 108.800 -0.797 0.000 2.176 391 G HA2 -0.245 3.716 3.960 0.002 0.000 0.253 391 G HA3 -0.245 3.716 3.960 0.002 0.000 0.253 391 G C 0.163 174.947 174.900 -0.194 0.000 0.979 391 G CA -0.073 44.692 45.100 -0.558 0.000 0.641 391 G HN 0.532 nan 8.290 nan 0.000 0.530 392 K N 0.843 121.130 120.400 -0.187 0.000 2.144 392 K HA 0.727 5.049 4.320 0.002 0.000 0.270 392 K C 0.766 177.291 176.600 -0.125 0.000 1.005 392 K CA 0.141 56.372 56.287 -0.094 0.000 0.932 392 K CB 1.338 33.740 32.500 -0.163 0.000 1.021 392 K HN 0.694 nan 8.250 nan 0.000 0.462 393 A N 1.517 124.266 122.820 -0.118 0.000 2.483 393 A HA 0.347 4.668 4.320 0.002 0.000 0.238 393 A C -0.244 177.124 177.584 -0.360 0.000 1.070 393 A CA -0.170 51.692 52.037 -0.292 0.000 0.770 393 A CB 0.400 19.041 19.000 -0.599 0.000 1.008 393 A HN 0.392 nan 8.150 nan 0.000 0.497 394 V N 3.879 123.604 119.914 -0.314 0.000 2.969 394 V HA 0.435 4.556 4.120 0.002 0.000 0.304 394 V C -2.464 173.515 176.094 -0.190 0.000 1.192 394 V CA -1.436 60.563 62.300 -0.502 0.000 0.962 394 V CB 2.624 33.868 31.823 -0.966 0.000 1.045 394 V HN 0.850 nan 8.190 nan 0.000 0.428 395 P HA 0.123 nan 4.420 nan 0.000 0.268 395 P C 0.510 177.927 177.300 0.195 0.000 1.208 395 P CA 0.306 63.459 63.100 0.089 0.000 0.777 395 P CB 0.715 32.476 31.700 0.102 0.000 0.875 396 A N 2.489 125.448 122.820 0.231 0.000 1.978 396 A HA -0.204 4.117 4.320 0.002 0.000 0.220 396 A C 1.193 178.982 177.584 0.341 0.000 1.170 396 A CA 2.221 54.423 52.037 0.274 0.000 0.636 396 A CB -1.181 17.928 19.000 0.182 0.000 0.810 396 A HN 0.658 nan 8.150 nan 0.000 0.448 397 D N -2.573 118.000 120.400 0.288 0.000 2.462 397 D HA 0.134 4.775 4.640 0.002 0.000 0.221 397 D C 0.209 176.689 176.300 0.301 0.000 1.173 397 D CA -0.787 53.366 54.000 0.255 0.000 0.831 397 D CB -0.855 40.037 40.800 0.154 0.000 1.001 397 D HN 0.184 nan 8.370 nan 0.000 0.499 398 F N 2.751 122.822 119.950 0.201 0.000 2.548 398 F HA -0.006 4.523 4.527 0.002 0.000 0.403 398 F C 0.762 176.679 175.800 0.195 0.000 1.004 398 F CA 0.235 58.303 58.000 0.113 0.000 1.177 398 F CB -0.004 38.934 39.000 -0.103 0.000 0.974 398 F HN -0.022 nan 8.300 nan 0.000 0.541 399 N N 4.120 122.563 118.700 -0.428 0.000 2.721 399 N HA -0.211 4.530 4.740 0.002 0.000 0.249 399 N C 1.010 176.458 175.510 -0.104 0.000 1.072 399 N CA 1.352 54.172 53.050 -0.384 0.000 0.710 399 N CB -1.432 36.674 38.487 -0.636 0.000 0.993 399 N HN 1.322 nan 8.380 nan 0.000 0.547 400 G N -2.606 106.187 108.800 -0.011 0.000 2.168 400 G HA2 -0.249 3.712 3.960 0.002 0.000 0.263 400 G HA3 -0.249 3.712 3.960 0.002 0.000 0.263 400 G C 0.675 175.604 174.900 0.047 0.000 0.977 400 G CA 1.098 46.211 45.100 0.022 0.000 0.659 400 G HN 0.886 nan 8.290 nan 0.000 0.533 401 G N -0.599 108.272 108.800 0.117 0.000 2.525 401 G HA2 0.716 4.677 3.960 0.002 0.000 0.287 401 G HA3 0.716 4.677 3.960 0.002 0.000 0.287 401 G C 0.173 175.058 174.900 -0.024 0.000 1.350 401 G CA 0.562 45.677 45.100 0.025 0.000 1.039 401 G HN 1.571 nan 8.290 nan 0.000 0.513 402 S N -1.098 114.415 115.700 -0.312 0.000 2.647 402 S HA 0.688 5.160 4.470 0.002 0.000 0.300 402 S C -1.328 173.015 174.600 -0.428 0.000 1.129 402 S CA -0.686 57.405 58.200 -0.181 0.000 1.029 402 S CB 1.153 64.296 63.200 -0.095 0.000 1.007 402 S HN 0.344 nan 8.310 nan 0.000 0.484 403 F N 1.487 121.477 119.950 0.066 0.000 2.551 403 F HA 0.836 5.364 4.527 0.002 0.000 0.316 403 F C 1.013 176.807 175.800 -0.010 0.000 1.089 403 F CA 0.287 58.310 58.000 0.040 0.000 0.915 403 F CB 2.011 41.045 39.000 0.056 0.000 1.186 403 F HN 1.210 nan 8.300 nan 0.000 0.456 404 G N 2.392 111.247 108.800 0.092 0.000 2.760 404 G HA2 -0.219 3.742 3.960 0.002 0.000 0.246 404 G HA3 -0.219 3.742 3.960 0.002 0.000 0.246 404 G C 0.008 174.892 174.900 -0.027 0.000 1.359 404 G CA -0.773 44.294 45.100 -0.055 0.000 0.861 404 G HN 0.748 nan 8.290 nan 0.000 0.541 405 R N 0.759 121.226 120.500 -0.055 0.000 2.317 405 R HA 0.447 4.788 4.340 0.002 0.000 0.208 405 R C 1.674 178.124 176.300 0.250 0.000 0.914 405 R CA 1.224 57.325 56.100 0.001 0.000 1.060 405 R CB 0.005 30.123 30.300 -0.303 0.000 1.015 405 R HN 2.195 nan 8.270 nan 0.000 0.498 406 G N 1.471 110.390 108.800 0.198 0.000 2.593 406 G HA2 -0.289 3.672 3.960 0.002 0.000 0.237 406 G HA3 -0.289 3.672 3.960 0.002 0.000 0.237 406 G C -1.151 173.889 174.900 0.232 0.000 1.312 406 G CA -0.062 45.159 45.100 0.202 0.000 0.896 406 G HN 0.321 nan 8.290 nan 0.000 0.574 407 D N 0.013 120.457 120.400 0.073 0.000 2.420 407 D HA 0.669 5.310 4.640 0.002 0.000 0.255 407 D C -0.067 176.053 176.300 -0.300 0.000 1.185 407 D CA 0.710 54.653 54.000 -0.095 0.000 0.904 407 D CB 0.889 41.669 40.800 -0.034 0.000 1.102 407 D HN 0.758 nan 8.370 nan 0.000 0.534 408 S N 2.608 117.820 115.700 -0.814 0.000 2.724 408 S HA 0.568 5.039 4.470 0.002 0.000 0.278 408 S C -1.956 171.726 174.600 -1.530 0.000 1.190 408 S CA -0.627 57.031 58.200 -0.904 0.000 0.860 408 S CB 1.322 64.226 63.200 -0.492 0.000 1.206 408 S HN 0.324 nan 8.310 nan 0.000 0.507 409 D N 0.371 120.112 120.400 -1.098 0.000 2.552 409 D HA 0.824 5.465 4.640 0.002 0.000 0.239 409 D C -1.480 174.539 176.300 -0.468 0.000 1.139 409 D CA 0.119 53.641 54.000 -0.797 0.000 0.914 409 D CB 2.019 42.671 40.800 -0.247 0.000 1.461 409 D HN 0.409 nan 8.370 nan 0.000 0.462 410 E N 0.227 120.236 120.200 -0.318 0.000 2.393 410 E HA 0.415 4.767 4.350 0.002 0.000 0.282 410 E C -1.794 174.907 176.600 0.168 0.000 1.096 410 E CA -0.826 55.608 56.400 0.056 0.000 0.866 410 E CB 0.655 30.488 29.700 0.221 0.000 1.232 410 E HN 0.396 nan 8.360 nan 0.000 0.431 411 W N 2.235 123.666 121.300 0.218 0.000 2.936 411 W HA 0.833 5.494 4.660 0.002 0.000 0.338 411 W C -1.101 175.687 176.519 0.447 0.000 1.121 411 W CA -0.586 56.966 57.345 0.345 0.000 1.209 411 W CB 0.647 30.343 29.460 0.392 0.000 1.420 411 W HN 0.664 nan 8.180 nan 0.000 0.516 412 T N 0.072 114.983 114.554 0.596 0.000 2.901 412 T HA 0.859 5.211 4.350 0.002 0.000 0.293 412 T C -1.130 173.923 174.700 0.587 0.000 1.084 412 T CA -0.568 61.766 62.100 0.389 0.000 1.008 412 T CB 2.489 71.596 68.868 0.399 0.000 1.170 412 T HN 0.786 nan 8.240 nan 0.000 0.509 413 F N -1.885 118.182 119.950 0.196 0.000 2.686 413 F HA 0.959 5.487 4.527 0.002 0.000 0.311 413 F C -0.076 175.557 175.800 -0.279 0.000 1.128 413 F CA -0.464 57.497 58.000 -0.065 0.000 0.946 413 F CB 1.349 40.414 39.000 0.109 0.000 1.336 413 F HN 1.158 nan 8.300 nan 0.000 0.457 414 G N -0.115 108.295 108.800 -0.650 0.000 2.344 414 G HA2 0.667 4.628 3.960 0.002 0.000 0.282 414 G HA3 0.667 4.628 3.960 0.002 0.000 0.282 414 G C -2.332 172.412 174.900 -0.259 0.000 1.281 414 G CA -0.209 44.747 45.100 -0.241 0.000 0.877 414 G HN 1.636 nan 8.290 nan 0.000 0.494 415 A N -0.759 122.122 122.820 0.102 0.000 2.454 415 A HA 0.938 5.259 4.320 0.002 0.000 0.302 415 A C -0.632 177.137 177.584 0.309 0.000 1.079 415 A CA -0.185 52.001 52.037 0.248 0.000 0.731 415 A CB 2.225 21.349 19.000 0.206 0.000 1.299 415 A HN 1.046 nan 8.150 nan 0.000 0.413 416 Q N 0.420 120.411 119.800 0.320 0.000 2.426 416 Q HA 0.575 4.916 4.340 0.002 0.000 0.278 416 Q C -1.816 174.294 176.000 0.183 0.000 1.007 416 Q CA -0.671 55.279 55.803 0.246 0.000 0.850 416 Q CB 1.937 30.847 28.738 0.287 0.000 1.427 416 Q HN 1.033 nan 8.270 nan 0.000 0.391 417 M N 0.561 120.233 119.600 0.119 0.000 2.578 417 M HA 0.687 5.168 4.480 0.002 0.000 0.321 417 M C -1.075 175.262 176.300 0.062 0.000 1.182 417 M CA -0.270 55.078 55.300 0.080 0.000 0.965 417 M CB 1.915 34.537 32.600 0.037 0.000 1.694 417 M HN 0.496 nan 8.290 nan 0.000 0.461 418 E N 1.913 122.131 120.200 0.030 0.000 2.308 418 E HA 0.765 5.116 4.350 0.002 0.000 0.275 418 E C -2.092 174.448 176.600 -0.100 0.000 0.890 418 E CA -0.797 55.600 56.400 -0.004 0.000 0.754 418 E CB 2.357 32.122 29.700 0.108 0.000 1.207 418 E HN 0.932 nan 8.360 nan 0.000 0.426 419 I N 3.882 124.366 120.570 -0.142 0.000 2.775 419 I HA 0.554 4.725 4.170 0.002 0.000 0.295 419 I C -2.051 174.157 176.117 0.152 0.000 1.287 419 I CA -0.742 60.506 61.300 -0.088 0.000 1.029 419 I CB 1.131 39.123 38.000 -0.012 0.000 1.282 419 I HN 0.705 nan 8.210 nan 0.000 0.426 420 W N 5.993 127.469 121.300 0.293 0.000 2.819 420 W HA 0.824 5.485 4.660 0.002 0.000 0.337 420 W C -1.691 175.028 176.519 0.334 0.000 1.077 420 W CA -0.833 56.678 57.345 0.276 0.000 1.226 420 W CB 0.058 29.655 29.460 0.228 0.000 1.419 420 W HN 0.665 nan 8.180 nan 0.000 0.502 421 W N 0.000 121.454 121.300 0.257 0.000 2.388 421 W HA 0.000 4.661 4.660 0.002 0.000 0.303 421 W CA 0.000 57.445 57.345 0.167 0.000 1.226 421 W CB 0.000 29.463 29.460 0.006 0.000 1.126 421 W HN 0.000 nan 8.180 nan 0.000 0.535