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 1mal_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDFHGYARSG IGWTGSGGEQ QcFQTTGAQS KYRLGNEcET YAELKLGQEV DATA SEQUENCE WKEGDKSFYF DTNVAYSVAQ QNDWEATDPA FREANVQGKN LIEWLPGSTI DATA SEQUENCE WAGKRFYQRH DVHMIDFYYW DISGPGAGLE NIDVGFGKLS LAATRSSEAG DATA SEQUENCE GSSSFASNNI YDYTNETAND VFDVRLAQME INPGGTLELG VDYGRANLRD DATA SEQUENCE NYRLVDGASK DGWLFTAEHT QSVLKGFNKF VVQYATDSMT SQGKGLSQGS DATA SEQUENCE GVAFDNEKFA YNINNNGHML RILDHGAISM GDNWDMMYVG MYQDINWDND DATA SEQUENCE NGTKWWTVGI RPMYKWTPIM STVMEIGYDN VESQRTGDKN NQYKITLAQQ DATA SEQUENCE WQAGDSIWSR PAIRVFATYA KWDEKWGYDY TGNADNNANF GKAVPADFNG DATA SEQUENCE GSFGRGDSDE WTFGAQMEIW W VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.165 176.094 0.118 0.000 1.182 1 V CA 0.000 62.361 62.300 0.102 0.000 1.235 1 V CB 0.000 31.865 31.823 0.070 0.000 1.184 2 D N 4.899 125.388 120.400 0.149 0.000 2.198 2 D HA 0.560 5.201 4.640 0.001 0.000 0.245 2 D C -0.976 175.391 176.300 0.110 0.000 1.079 2 D CA 0.318 54.394 54.000 0.125 0.000 0.854 2 D CB 1.560 42.517 40.800 0.262 0.000 1.148 2 D HN 0.397 nan 8.370 nan 0.000 0.456 3 F N 3.956 123.770 119.950 -0.226 0.000 2.460 3 F HA 0.399 4.927 4.527 0.001 0.000 0.341 3 F C -0.967 174.709 175.800 -0.208 0.000 1.130 3 F CA -0.342 57.620 58.000 -0.065 0.000 0.962 3 F CB 0.740 39.802 39.000 0.104 0.000 1.171 3 F HN 0.315 nan 8.300 nan 0.000 0.436 4 H N 2.941 121.834 119.070 -0.295 0.000 2.977 4 H HA 0.825 5.381 4.556 0.001 0.000 0.350 4 H C -0.171 174.260 175.328 -1.496 0.000 1.238 4 H CA -0.610 54.845 56.048 -0.989 0.000 1.124 4 H CB 1.759 31.217 29.762 -0.507 0.000 1.866 4 H HN 0.844 nan 8.280 nan 0.000 0.550 5 G N -0.476 107.045 108.800 -2.130 0.000 2.393 5 G HA2 0.328 4.289 3.960 0.001 0.000 0.264 5 G HA3 0.328 4.289 3.960 0.001 0.000 0.264 5 G C -2.322 171.988 174.900 -0.984 0.000 1.221 5 G CA -0.466 43.668 45.100 -1.610 0.000 0.912 5 G HN 0.522 nan 8.290 nan 0.000 0.483 6 Y N -0.168 119.858 120.300 -0.456 0.000 2.558 6 Y HA 0.719 5.269 4.550 0.001 0.000 0.333 6 Y C -0.948 175.160 175.900 0.346 0.000 1.125 6 Y CA -0.054 58.142 58.100 0.161 0.000 1.039 6 Y CB 1.621 40.208 38.460 0.212 0.000 1.331 6 Y HN 1.712 nan 8.280 nan 0.000 0.456 7 A N 4.937 127.487 122.820 -0.449 0.000 2.605 7 A HA 0.861 5.182 4.320 0.001 0.000 0.294 7 A C -1.822 175.619 177.584 -0.237 0.000 1.062 7 A CA -0.694 51.301 52.037 -0.069 0.000 0.682 7 A CB 1.833 20.898 19.000 0.108 0.000 1.278 7 A HN 1.056 nan 8.150 nan 0.000 0.410 8 R N 0.030 120.569 120.500 0.064 0.000 2.584 8 R HA 0.847 5.187 4.340 0.001 0.000 0.276 8 R C -1.216 175.152 176.300 0.114 0.000 1.046 8 R CA 0.153 56.313 56.100 0.101 0.000 0.906 8 R CB 1.769 32.234 30.300 0.275 0.000 1.215 8 R HN 1.553 nan 8.270 nan 0.000 0.449 9 S N 1.366 117.110 115.700 0.073 0.000 2.552 9 S HA 0.857 5.327 4.470 0.001 0.000 0.272 9 S C -1.150 173.479 174.600 0.049 0.000 1.150 9 S CA 0.159 58.393 58.200 0.056 0.000 0.849 9 S CB 1.704 64.921 63.200 0.027 0.000 1.113 9 S HN 1.290 nan 8.310 nan 0.000 0.458 10 G N 1.532 110.352 108.800 0.034 0.000 2.348 10 G HA2 0.552 4.512 3.960 0.001 0.000 0.296 10 G HA3 0.552 4.512 3.960 0.001 0.000 0.296 10 G C -2.049 172.842 174.900 -0.014 0.000 1.258 10 G CA -0.054 45.070 45.100 0.041 0.000 0.868 10 G HN 1.274 nan 8.290 nan 0.000 0.488 11 I N -0.407 120.149 120.570 -0.023 0.000 2.722 11 I HA 0.791 4.961 4.170 0.001 0.000 0.295 11 I C -0.133 175.820 176.117 -0.274 0.000 1.161 11 I CA -0.346 60.825 61.300 -0.215 0.000 1.032 11 I CB 2.122 39.965 38.000 -0.262 0.000 1.244 11 I HN 1.238 nan 8.210 nan 0.000 0.421 12 G N 5.435 113.889 108.800 -0.576 0.000 2.660 12 G HA2 0.528 4.488 3.960 0.001 0.000 0.290 12 G HA3 0.528 4.488 3.960 0.001 0.000 0.290 12 G C -2.455 171.987 174.900 -0.763 0.000 1.432 12 G CA -0.499 44.332 45.100 -0.449 0.000 0.807 12 G HN 0.546 nan 8.290 nan 0.000 0.485 13 W N -0.055 120.938 121.300 -0.512 0.000 3.032 13 W HA 0.534 5.195 4.660 0.001 0.000 0.335 13 W C -0.748 175.361 176.519 -0.683 0.000 1.154 13 W CA -0.565 56.403 57.345 -0.628 0.000 1.204 13 W CB 2.558 31.476 29.460 -0.903 0.000 1.416 13 W HN 0.492 nan 8.180 nan 0.000 0.521 14 T N 1.169 115.598 114.554 -0.208 0.000 2.794 14 T HA 0.273 4.624 4.350 0.001 0.000 0.280 14 T C 1.215 175.716 174.700 -0.331 0.000 0.987 14 T CA -0.010 61.957 62.100 -0.222 0.000 0.993 14 T CB 1.837 70.653 68.868 -0.088 0.000 0.939 14 T HN 0.606 nan 8.240 nan 0.000 0.449 15 G N 2.506 110.887 108.800 -0.698 0.000 2.719 15 G HA2 -0.318 3.643 3.960 0.001 0.000 0.219 15 G HA3 -0.318 3.643 3.960 0.001 0.000 0.219 15 G C 1.860 176.570 174.900 -0.317 0.000 1.234 15 G CA 1.555 46.008 45.100 -1.077 0.000 0.788 15 G HN 0.818 nan 8.290 nan 0.000 0.619 16 S N -0.179 115.421 115.700 -0.166 0.000 2.469 16 S HA 0.369 4.840 4.470 0.001 0.000 0.238 16 S C 1.057 175.660 174.600 0.005 0.000 0.998 16 S CA 1.054 59.249 58.200 -0.009 0.000 0.957 16 S CB -0.329 62.892 63.200 0.035 0.000 0.764 16 S HN 1.878 nan 8.310 nan 0.000 0.514 17 G N -1.376 107.412 108.800 -0.019 0.000 2.326 17 G HA2 0.522 4.482 3.960 0.001 0.000 0.478 17 G HA3 0.522 4.482 3.960 0.001 0.000 0.478 17 G C -0.009 174.898 174.900 0.011 0.000 1.551 17 G CA -0.350 44.759 45.100 0.015 0.000 0.946 17 G HN 1.681 nan 8.290 nan 0.000 0.671 18 G N 0.110 108.930 108.800 0.033 0.000 2.782 18 G HA2 0.318 4.278 3.960 0.001 0.000 0.228 18 G HA3 0.318 4.278 3.960 0.001 0.000 0.228 18 G C 0.251 175.132 174.900 -0.031 0.000 1.372 18 G CA 0.743 45.850 45.100 0.011 0.000 0.862 18 G HN 2.120 nan 8.290 nan 0.000 0.547 19 E N 0.095 120.241 120.200 -0.090 0.000 2.438 19 E HA 0.299 4.649 4.350 0.001 0.000 0.261 19 E C 0.906 177.408 176.600 -0.165 0.000 1.103 19 E CA 0.238 56.525 56.400 -0.188 0.000 0.959 19 E CB 0.427 30.029 29.700 -0.163 0.000 0.958 19 E HN 0.839 nan 8.360 nan 0.000 0.447 20 Q N 1.276 120.946 119.800 -0.215 0.000 2.395 20 Q HA -0.058 4.282 4.340 0.001 0.000 0.271 20 Q C -0.660 175.250 176.000 -0.149 0.000 1.026 20 Q CA 0.343 56.049 55.803 -0.161 0.000 0.900 20 Q CB 0.696 29.351 28.738 -0.138 0.000 1.266 20 Q HN 0.528 nan 8.270 nan 0.000 0.430 21 Q N 1.537 121.233 119.800 -0.173 0.000 2.351 21 Q HA 0.545 4.885 4.340 0.001 0.000 0.273 21 Q C -1.308 174.316 176.000 -0.627 0.000 1.077 21 Q CA -0.952 54.680 55.803 -0.285 0.000 0.843 21 Q CB 2.383 31.014 28.738 -0.178 0.000 1.367 21 Q HN 0.719 nan 8.270 nan 0.000 0.449 22 c N 1.055 119.252 118.600 -0.671 0.000 2.561 22 c HA 0.649 5.220 4.570 0.001 0.000 0.319 22 c C -1.085 172.467 174.090 -0.896 0.000 1.198 22 c CA -0.795 55.032 56.329 -0.837 0.000 1.665 22 c CB 0.277 42.560 42.510 -0.379 0.000 2.258 22 c HN 0.629 nan 8.230 nan 0.000 0.493 23 F N 2.009 121.912 119.950 -0.078 0.000 2.402 23 F HA 0.609 5.136 4.527 0.001 0.000 0.355 23 F C 0.203 175.921 175.800 -0.136 0.000 1.123 23 F CA -0.480 57.420 58.000 -0.167 0.000 1.021 23 F CB 0.723 39.641 39.000 -0.136 0.000 1.160 23 F HN 0.517 nan 8.300 nan 0.000 0.451 24 Q N 1.700 121.463 119.800 -0.061 0.000 2.304 24 Q HA 0.375 4.715 4.340 0.001 0.000 0.270 24 Q C -0.888 175.020 176.000 -0.152 0.000 1.035 24 Q CA -0.596 55.159 55.803 -0.081 0.000 0.781 24 Q CB 1.946 30.617 28.738 -0.112 0.000 1.261 24 Q HN 0.671 nan 8.270 nan 0.000 0.444 25 T N 3.170 117.651 114.554 -0.121 0.000 2.867 25 T HA 0.049 4.400 4.350 0.001 0.000 0.297 25 T C -0.259 174.287 174.700 -0.255 0.000 0.989 25 T CA 0.356 62.351 62.100 -0.175 0.000 1.159 25 T CB 0.276 69.083 68.868 -0.102 0.000 0.928 25 T HN 0.561 nan 8.240 nan 0.000 0.538 26 T N 4.111 118.482 114.554 -0.304 0.000 2.778 26 T HA 0.347 4.697 4.350 0.001 0.000 0.282 26 T C 1.540 175.984 174.700 -0.427 0.000 0.983 26 T CA 0.828 62.719 62.100 -0.348 0.000 1.193 26 T CB 0.058 68.671 68.868 -0.426 0.000 0.938 26 T HN 0.956 nan 8.240 nan 0.000 0.523 27 G N 2.271 110.921 108.800 -0.249 0.000 2.284 27 G HA2 -0.057 3.903 3.960 0.001 0.000 0.216 27 G HA3 -0.057 3.903 3.960 0.001 0.000 0.216 27 G C 0.309 174.957 174.900 -0.420 0.000 1.009 27 G CA -0.124 44.890 45.100 -0.142 0.000 0.625 27 G HN 1.116 nan 8.290 nan 0.000 0.501 28 A N 0.076 122.515 122.820 -0.635 0.000 2.304 28 A HA 0.725 5.045 4.320 0.001 0.000 0.271 28 A C 0.840 177.836 177.584 -0.980 0.000 1.091 28 A CA 0.558 51.811 52.037 -1.308 0.000 0.812 28 A CB 0.439 18.897 19.000 -0.903 0.000 1.056 28 A HN 0.409 nan 8.150 nan 0.000 0.489 29 Q N 0.085 119.081 119.800 -1.340 0.000 2.204 29 Q HA 0.228 4.568 4.340 0.001 0.000 0.209 29 Q C -0.309 175.622 176.000 -0.115 0.000 0.861 29 Q CA 0.330 55.852 55.803 -0.468 0.000 0.971 29 Q CB 0.168 28.804 28.738 -0.170 0.000 1.095 29 Q HN 0.812 nan 8.270 nan 0.000 0.486 30 S N -0.213 115.421 115.700 -0.110 0.000 2.587 30 S HA 0.569 5.040 4.470 0.001 0.000 0.269 30 S C -1.415 173.166 174.600 -0.031 0.000 1.154 30 S CA -1.191 57.011 58.200 0.003 0.000 0.824 30 S CB 1.582 64.811 63.200 0.048 0.000 1.118 30 S HN 0.213 nan 8.310 nan 0.000 0.462 31 K N -0.103 120.260 120.400 -0.062 0.000 2.395 31 K HA 0.617 4.937 4.320 0.001 0.000 0.247 31 K C -1.857 174.693 176.600 -0.084 0.000 0.973 31 K CA -0.985 55.289 56.287 -0.022 0.000 0.828 31 K CB 1.019 33.519 32.500 -0.000 0.000 1.272 31 K HN 0.558 nan 8.250 nan 0.000 0.439 32 Y N 2.883 123.240 120.300 0.094 0.000 2.539 32 Y HA 0.080 4.631 4.550 0.001 0.000 0.352 32 Y C 1.788 177.729 175.900 0.068 0.000 1.004 32 Y CA -0.260 57.896 58.100 0.094 0.000 1.278 32 Y CB 0.931 39.471 38.460 0.135 0.000 1.136 32 Y HN 0.657 nan 8.280 nan 0.000 0.528 33 R N 2.379 122.927 120.500 0.080 0.000 2.103 33 R HA -0.162 4.179 4.340 0.001 0.000 0.242 33 R C 0.457 176.781 176.300 0.039 0.000 1.142 33 R CA 0.885 57.010 56.100 0.042 0.000 0.960 33 R CB -0.528 29.763 30.300 -0.015 0.000 0.858 33 R HN 0.506 nan 8.270 nan 0.000 0.439 34 L N 2.772 124.047 121.223 0.086 0.000 2.700 34 L HA -0.070 4.270 4.340 0.001 0.000 0.276 34 L C 0.529 177.355 176.870 -0.073 0.000 1.200 34 L CA 1.716 56.576 54.840 0.033 0.000 0.951 34 L CB 0.004 42.125 42.059 0.104 0.000 1.226 34 L HN 0.826 nan 8.230 nan 0.000 0.489 35 G N 3.785 112.358 108.800 -0.377 0.000 2.305 35 G HA2 -0.340 3.620 3.960 0.001 0.000 0.287 35 G HA3 -0.340 3.620 3.960 0.001 0.000 0.287 35 G C 0.380 175.129 174.900 -0.251 0.000 1.036 35 G CA 0.777 45.349 45.100 -0.880 0.000 0.887 35 G HN 0.822 nan 8.290 nan 0.000 0.505 36 N N -0.253 118.356 118.700 -0.152 0.000 2.527 36 N HA 0.177 4.917 4.740 0.001 0.000 0.279 36 N C -0.538 174.918 175.510 -0.090 0.000 1.571 36 N CA -0.117 52.898 53.050 -0.059 0.000 0.858 36 N CB 0.605 39.123 38.487 0.053 0.000 1.422 36 N HN 0.557 nan 8.380 nan 0.000 0.491 37 E N -0.186 119.956 120.200 -0.097 0.000 2.224 37 E HA 0.377 4.727 4.350 0.001 0.000 0.265 37 E C -0.583 175.983 176.600 -0.056 0.000 0.878 37 E CA -0.616 55.746 56.400 -0.063 0.000 0.759 37 E CB 1.542 31.230 29.700 -0.020 0.000 1.164 37 E HN 0.184 nan 8.360 nan 0.000 0.414 38 c N 3.328 121.890 118.600 -0.063 0.000 2.469 38 c HA 0.263 4.834 4.570 0.001 0.000 0.298 38 c C -0.301 173.773 174.090 -0.027 0.000 1.436 38 c CA -0.415 55.877 56.329 -0.060 0.000 1.783 38 c CB -1.539 40.909 42.510 -0.103 0.000 2.726 38 c HN 0.665 nan 8.230 nan 0.000 0.541 39 E N -1.134 119.075 120.200 0.015 0.000 2.449 39 E HA 0.459 4.809 4.350 0.001 0.000 0.278 39 E C -0.810 175.850 176.600 0.099 0.000 0.992 39 E CA -0.485 55.946 56.400 0.053 0.000 0.807 39 E CB 0.428 30.177 29.700 0.080 0.000 1.350 39 E HN -0.131 nan 8.360 nan 0.000 0.462 40 T N 1.230 115.849 114.554 0.110 0.000 2.756 40 T HA 0.420 4.770 4.350 0.001 0.000 0.290 40 T C -1.659 173.165 174.700 0.208 0.000 0.985 40 T CA -0.377 61.797 62.100 0.124 0.000 0.955 40 T CB -0.069 68.834 68.868 0.059 0.000 0.930 40 T HN 0.385 nan 8.240 nan 0.000 0.451 41 Y N 2.622 123.012 120.300 0.150 0.000 2.499 41 Y HA 0.717 5.267 4.550 0.001 0.000 0.347 41 Y C -0.935 175.130 175.900 0.274 0.000 0.987 41 Y CA -1.103 57.116 58.100 0.198 0.000 1.044 41 Y CB 1.453 40.040 38.460 0.211 0.000 1.245 41 Y HN 0.720 nan 8.280 nan 0.000 0.461 42 A N 4.495 126.949 122.820 -0.609 0.000 2.540 42 A HA 0.610 4.931 4.320 0.001 0.000 0.297 42 A C -1.826 175.648 177.584 -0.184 0.000 1.056 42 A CA -0.867 51.062 52.037 -0.180 0.000 0.700 42 A CB 1.327 20.329 19.000 0.003 0.000 1.280 42 A HN 0.746 nan 8.150 nan 0.000 0.398 43 E N 1.915 122.133 120.200 0.028 0.000 2.191 43 E HA 0.511 4.861 4.350 0.001 0.000 0.263 43 E C -1.275 175.361 176.600 0.059 0.000 0.881 43 E CA -0.488 55.928 56.400 0.027 0.000 0.757 43 E CB 2.000 31.722 29.700 0.036 0.000 1.147 43 E HN 0.557 nan 8.360 nan 0.000 0.414 44 L N 3.523 124.826 121.223 0.133 0.000 2.276 44 L HA 0.454 4.794 4.340 0.001 0.000 0.286 44 L C -0.116 176.810 176.870 0.093 0.000 1.024 44 L CA -0.656 54.305 54.840 0.201 0.000 0.826 44 L CB 0.725 43.001 42.059 0.362 0.000 1.211 44 L HN 0.298 nan 8.230 nan 0.000 0.422 45 K N 4.856 125.251 120.400 -0.009 0.000 2.159 45 K HA 0.720 5.041 4.320 0.001 0.000 0.266 45 K C -0.960 175.707 176.600 0.112 0.000 0.975 45 K CA -0.566 55.697 56.287 -0.039 0.000 0.865 45 K CB 2.296 34.716 32.500 -0.133 0.000 1.087 45 K HN 0.474 nan 8.250 nan 0.000 0.446 46 L N 2.406 123.660 121.223 0.052 0.000 2.457 46 L HA 0.440 4.781 4.340 0.001 0.000 0.266 46 L C -0.118 176.720 176.870 -0.053 0.000 0.979 46 L CA -0.676 54.223 54.840 0.099 0.000 0.857 46 L CB 1.829 43.962 42.059 0.123 0.000 1.213 46 L HN 0.833 nan 8.230 nan 0.000 0.418 47 G N 1.993 110.771 108.800 -0.036 0.000 3.013 47 G HA2 0.744 4.705 3.960 0.001 0.000 0.278 47 G HA3 0.744 4.705 3.960 0.001 0.000 0.278 47 G C -1.624 173.230 174.900 -0.076 0.000 1.353 47 G CA -0.337 44.621 45.100 -0.236 0.000 1.043 47 G HN 0.450 nan 8.290 nan 0.000 0.523 48 Q N -0.801 118.843 119.800 -0.260 0.000 2.616 48 Q HA 0.180 4.521 4.340 0.001 0.000 0.254 48 Q C -1.605 174.528 176.000 0.223 0.000 0.975 48 Q CA -0.560 55.320 55.803 0.128 0.000 0.976 48 Q CB 1.707 30.541 28.738 0.161 0.000 1.594 48 Q HN 0.617 nan 8.270 nan 0.000 0.425 49 E N 2.761 123.272 120.200 0.518 0.000 2.220 49 E HA 0.166 4.516 4.350 0.001 0.000 0.272 49 E C 0.606 177.411 176.600 0.341 0.000 1.099 49 E CA 0.120 56.838 56.400 0.530 0.000 0.907 49 E CB 0.778 30.700 29.700 0.369 0.000 1.022 49 E HN 0.515 nan 8.360 nan 0.000 0.428 50 V N 2.497 122.613 119.914 0.338 0.000 3.608 50 V HA 0.279 4.399 4.120 0.001 0.000 0.269 50 V C 0.098 176.420 176.094 0.380 0.000 1.245 50 V CA -0.258 62.201 62.300 0.265 0.000 1.138 50 V CB -0.850 31.058 31.823 0.142 0.000 0.841 50 V HN 0.678 nan 8.190 nan 0.000 0.451 51 W N 0.242 121.662 121.300 0.199 0.000 4.020 51 W HA 0.578 5.239 4.660 0.001 0.000 0.293 51 W C -1.366 175.266 176.519 0.188 0.000 1.236 51 W CA -0.597 56.862 57.345 0.191 0.000 1.265 51 W CB 1.105 30.709 29.460 0.240 0.000 1.248 51 W HN -0.179 nan 8.180 nan 0.000 0.501 52 K N 4.413 124.784 120.400 -0.049 0.000 2.482 52 K HA 0.336 4.656 4.320 0.001 0.000 0.251 52 K C -1.288 174.897 176.600 -0.693 0.000 0.936 52 K CA -0.503 55.658 56.287 -0.209 0.000 0.791 52 K CB 2.194 34.655 32.500 -0.066 0.000 1.213 52 K HN 0.656 nan 8.250 nan 0.000 0.428 53 E N 2.545 122.319 120.200 -0.710 0.000 2.923 53 E HA 0.246 4.596 4.350 0.001 0.000 0.266 53 E C -0.118 176.328 176.600 -0.256 0.000 1.157 53 E CA -0.066 55.977 56.400 -0.595 0.000 0.795 53 E CB 1.162 30.364 29.700 -0.829 0.000 1.454 53 E HN 1.026 nan 8.360 nan 0.000 0.386 54 G N 3.065 111.762 108.800 -0.171 0.000 2.650 54 G HA2 -0.337 3.624 3.960 0.001 0.000 0.264 54 G HA3 -0.337 3.624 3.960 0.001 0.000 0.264 54 G C 0.522 175.387 174.900 -0.058 0.000 1.263 54 G CA 0.348 45.395 45.100 -0.089 0.000 0.960 54 G HN 0.479 nan 8.290 nan 0.000 0.548 55 D N 1.543 121.925 120.400 -0.031 0.000 2.240 55 D HA 0.173 4.813 4.640 0.001 0.000 0.206 55 D C 1.204 177.507 176.300 0.005 0.000 0.963 55 D CA 0.783 54.775 54.000 -0.015 0.000 0.863 55 D CB 0.037 40.832 40.800 -0.009 0.000 0.973 55 D HN 0.504 nan 8.370 nan 0.000 0.501 56 K N 0.759 121.179 120.400 0.035 0.000 2.412 56 K HA 0.312 4.632 4.320 0.001 0.000 0.281 56 K C 0.016 176.753 176.600 0.229 0.000 1.027 56 K CA 0.044 56.409 56.287 0.130 0.000 0.989 56 K CB 0.844 33.506 32.500 0.269 0.000 0.935 56 K HN 0.021 nan 8.250 nan 0.000 0.475 57 S N 1.824 117.635 115.700 0.186 0.000 2.565 57 S HA 0.611 5.082 4.470 0.001 0.000 0.269 57 S C -1.317 173.348 174.600 0.108 0.000 1.153 57 S CA -1.084 57.298 58.200 0.303 0.000 0.835 57 S CB 0.749 64.059 63.200 0.183 0.000 1.122 57 S HN 0.336 nan 8.310 nan 0.000 0.462 58 F N 1.674 121.821 119.950 0.327 0.000 2.499 58 F HA 0.531 5.059 4.527 0.000 0.000 0.333 58 F C -0.793 175.185 175.800 0.298 0.000 1.138 58 F CA -0.606 57.520 58.000 0.210 0.000 0.945 58 F CB 1.537 40.582 39.000 0.074 0.000 1.181 58 F HN 0.743 nan 8.300 nan 0.000 0.435 59 Y N 4.330 124.813 120.300 0.305 0.000 2.342 59 Y HA 0.523 5.073 4.550 0.001 0.000 0.334 59 Y C -1.300 174.767 175.900 0.277 0.000 1.067 59 Y CA -1.898 56.345 58.100 0.238 0.000 1.128 59 Y CB 1.099 39.642 38.460 0.139 0.000 1.200 59 Y HN 0.445 nan 8.280 nan 0.000 0.464 60 F N 5.649 125.350 119.950 -0.416 0.000 2.458 60 F HA 0.512 5.039 4.527 0.001 0.000 0.336 60 F C -1.239 174.220 175.800 -0.568 0.000 1.114 60 F CA -0.855 56.947 58.000 -0.331 0.000 0.987 60 F CB 1.006 39.886 39.000 -0.201 0.000 1.130 60 F HN 0.507 nan 8.300 nan 0.000 0.458 61 D N 2.835 122.711 120.400 -0.874 0.000 2.819 61 D HA 0.508 5.149 4.640 0.001 0.000 0.232 61 D C -1.156 174.643 176.300 -0.835 0.000 1.160 61 D CA 0.021 53.544 54.000 -0.795 0.000 0.858 61 D CB 2.279 42.840 40.800 -0.398 0.000 1.610 61 D HN 0.710 nan 8.370 nan 0.000 0.481 62 T N 0.169 114.324 114.554 -0.665 0.000 2.883 62 T HA 0.653 5.003 4.350 0.001 0.000 0.296 62 T C -1.041 173.392 174.700 -0.444 0.000 1.117 62 T CA -0.994 60.771 62.100 -0.558 0.000 1.006 62 T CB 1.455 70.065 68.868 -0.430 0.000 1.191 62 T HN 0.371 nan 8.240 nan 0.000 0.508 63 N N 0.746 119.135 118.700 -0.518 0.000 2.578 63 N HA 0.480 5.220 4.740 0.001 0.000 0.282 63 N C -2.008 173.285 175.510 -0.362 0.000 1.119 63 N CA -0.641 52.163 53.050 -0.411 0.000 0.948 63 N CB 1.920 40.072 38.487 -0.558 0.000 1.546 63 N HN 0.531 nan 8.380 nan 0.000 0.525 64 V N 2.345 122.169 119.914 -0.150 0.000 2.384 64 V HA 0.727 4.847 4.120 0.001 0.000 0.287 64 V C 0.035 176.090 176.094 -0.064 0.000 1.020 64 V CA -0.486 61.762 62.300 -0.087 0.000 0.850 64 V CB 0.978 32.834 31.823 0.055 0.000 0.987 64 V HN 0.770 nan 8.190 nan 0.000 0.436 65 A N 5.118 127.847 122.820 -0.150 0.000 2.312 65 A HA 0.887 5.208 4.320 0.001 0.000 0.328 65 A C -1.425 176.006 177.584 -0.255 0.000 1.158 65 A CA -0.372 51.596 52.037 -0.114 0.000 0.821 65 A CB 0.779 19.769 19.000 -0.017 0.000 1.170 65 A HN 0.727 nan 8.150 nan 0.000 0.490 66 Y N 0.265 120.472 120.300 -0.154 0.000 2.406 66 Y HA 0.597 5.148 4.550 0.001 0.000 0.340 66 Y C 0.370 176.219 175.900 -0.086 0.000 0.975 66 Y CA -0.316 57.730 58.100 -0.090 0.000 1.056 66 Y CB 2.583 40.995 38.460 -0.080 0.000 1.210 66 Y HN 0.617 nan 8.280 nan 0.000 0.448 67 S N 3.436 119.239 115.700 0.171 0.000 2.647 67 S HA 0.857 5.328 4.470 0.001 0.000 0.300 67 S C -1.319 173.362 174.600 0.134 0.000 1.129 67 S CA -0.483 57.845 58.200 0.213 0.000 1.029 67 S CB 0.319 63.682 63.200 0.272 0.000 1.007 67 S HN 0.691 nan 8.310 nan 0.000 0.484 68 V N 1.943 121.922 119.914 0.108 0.000 3.160 68 V HA 0.938 5.059 4.120 0.001 0.000 0.310 68 V C 0.762 176.882 176.094 0.043 0.000 1.181 68 V CA -0.403 61.932 62.300 0.059 0.000 1.047 68 V CB 1.132 32.973 31.823 0.029 0.000 1.068 68 V HN 0.924 nan 8.190 nan 0.000 0.441 69 A N 0.427 123.259 122.820 0.020 0.000 2.208 69 A HA 0.166 4.487 4.320 0.001 0.000 0.209 69 A C 1.184 178.761 177.584 -0.011 0.000 1.161 69 A CA 0.832 52.871 52.037 0.004 0.000 0.782 69 A CB -0.885 18.113 19.000 -0.004 0.000 0.816 69 A HN 1.857 nan 8.150 nan 0.000 0.477 70 Q N -1.691 118.104 119.800 -0.008 0.000 2.434 70 Q HA -0.304 4.036 4.340 0.001 0.000 0.299 70 Q C -0.111 175.862 176.000 -0.045 0.000 1.286 70 Q CA 1.393 57.182 55.803 -0.023 0.000 0.872 70 Q CB -1.915 26.811 28.738 -0.020 0.000 1.193 70 Q HN 0.451 nan 8.270 nan 0.000 0.466 71 Q N 0.047 119.827 119.800 -0.033 0.000 2.149 71 Q HA 0.422 4.763 4.340 0.001 0.000 0.221 71 Q C -0.786 175.203 176.000 -0.018 0.000 0.807 71 Q CA 0.152 55.928 55.803 -0.044 0.000 1.000 71 Q CB 0.951 29.663 28.738 -0.043 0.000 1.157 71 Q HN 0.527 nan 8.270 nan 0.000 0.487 72 N N -1.155 117.545 118.700 0.000 0.000 2.961 72 N HA 0.016 4.756 4.740 0.001 0.000 0.245 72 N C -0.374 175.161 175.510 0.042 0.000 1.404 72 N CA -0.199 52.868 53.050 0.029 0.000 0.880 72 N CB 1.680 40.200 38.487 0.055 0.000 1.461 72 N HN -0.106 nan 8.380 nan 0.000 0.510 73 D N 0.103 120.547 120.400 0.073 0.000 2.087 73 D HA -0.109 4.531 4.640 0.001 0.000 0.203 73 D C 0.184 176.552 176.300 0.112 0.000 0.976 73 D CA 0.975 55.025 54.000 0.084 0.000 0.865 73 D CB -0.095 40.769 40.800 0.107 0.000 1.005 73 D HN 0.432 nan 8.370 nan 0.000 0.449 74 W N 2.674 123.971 121.300 -0.005 0.000 2.745 74 W HA 0.183 4.843 4.660 0.001 0.000 0.370 74 W C -0.960 175.562 176.519 0.005 0.000 1.274 74 W CA 0.106 57.451 57.345 -0.000 0.000 1.502 74 W CB -0.424 29.037 29.460 0.001 0.000 1.589 74 W HN 0.160 nan 8.180 nan 0.000 0.482 75 E N 4.840 124.900 120.200 -0.233 0.000 2.207 75 E HA 0.408 4.758 4.350 0.001 0.000 0.250 75 E C -0.068 176.400 176.600 -0.219 0.000 0.890 75 E CA -0.499 55.841 56.400 -0.101 0.000 0.749 75 E CB 1.157 30.831 29.700 -0.044 0.000 1.193 75 E HN 0.397 nan 8.360 nan 0.000 0.423 76 A N 2.804 125.548 122.820 -0.127 0.000 2.386 76 A HA 0.523 4.843 4.320 0.001 0.000 0.248 76 A C 0.269 177.848 177.584 -0.009 0.000 1.082 76 A CA 0.093 52.079 52.037 -0.084 0.000 0.789 76 A CB 1.157 20.216 19.000 0.098 0.000 1.025 76 A HN 0.469 nan 8.150 nan 0.000 0.490 77 T N 0.121 114.677 114.554 0.004 0.000 2.886 77 T HA 0.425 4.775 4.350 0.001 0.000 0.330 77 T C -1.992 172.716 174.700 0.012 0.000 1.488 77 T CA -0.719 61.395 62.100 0.024 0.000 1.054 77 T CB 1.061 69.957 68.868 0.047 0.000 1.348 77 T HN 0.534 nan 8.240 nan 0.000 0.489 78 D N 4.545 124.943 120.400 -0.004 0.000 2.339 78 D HA 0.435 5.075 4.640 0.001 0.000 0.241 78 D C -1.688 174.567 176.300 -0.076 0.000 1.183 78 D CA -0.823 53.161 54.000 -0.027 0.000 0.859 78 D CB 1.311 42.101 40.800 -0.016 0.000 1.067 78 D HN 0.392 nan 8.370 nan 0.000 0.484 79 P HA 0.405 nan 4.420 nan 0.000 0.279 79 P C -1.301 175.887 177.300 -0.187 0.000 1.252 79 P CA -0.758 62.146 63.100 -0.327 0.000 0.811 79 P CB 1.299 32.608 31.700 -0.652 0.000 1.035 80 A N 2.067 124.789 122.820 -0.164 0.000 2.258 80 A HA 0.375 4.695 4.320 0.001 0.000 0.316 80 A C -0.700 176.877 177.584 -0.011 0.000 1.279 80 A CA -0.600 51.409 52.037 -0.046 0.000 0.876 80 A CB -0.239 18.750 19.000 -0.018 0.000 1.170 80 A HN 0.490 nan 8.150 nan 0.000 0.520 81 F N 3.822 123.708 119.950 -0.107 0.000 2.541 81 F HA 0.231 4.759 4.527 0.001 0.000 0.347 81 F C 1.299 177.047 175.800 -0.086 0.000 1.242 81 F CA -0.291 57.650 58.000 -0.099 0.000 1.123 81 F CB 0.291 39.245 39.000 -0.077 0.000 1.354 81 F HN 0.740 nan 8.300 nan 0.000 0.621 82 R N 2.673 122.962 120.500 -0.352 0.000 2.127 82 R HA 0.063 4.404 4.340 0.001 0.000 0.217 82 R C -0.263 175.761 176.300 -0.459 0.000 1.074 82 R CA 0.727 56.652 56.100 -0.291 0.000 0.991 82 R CB -0.013 30.213 30.300 -0.124 0.000 0.895 82 R HN 0.552 nan 8.270 nan 0.000 0.450 83 E N 0.198 119.968 120.200 -0.716 0.000 2.292 83 E HA 0.650 5.000 4.350 0.001 0.000 0.272 83 E C -1.521 174.693 176.600 -0.643 0.000 0.881 83 E CA -1.076 54.956 56.400 -0.615 0.000 0.754 83 E CB 2.413 31.734 29.700 -0.633 0.000 1.201 83 E HN 0.039 nan 8.360 nan 0.000 0.425 84 A N 3.040 125.647 122.820 -0.355 0.000 2.839 84 A HA 0.380 4.700 4.320 0.001 0.000 0.303 84 A C -1.206 176.374 177.584 -0.006 0.000 1.181 84 A CA -0.769 51.161 52.037 -0.177 0.000 0.808 84 A CB -0.276 18.793 19.000 0.114 0.000 1.391 84 A HN 0.770 nan 8.150 nan 0.000 0.433 85 N N -0.684 117.985 118.700 -0.051 0.000 2.629 85 N HA 0.777 5.518 4.740 0.001 0.000 0.279 85 N C -1.408 174.204 175.510 0.170 0.000 1.344 85 N CA -0.882 52.228 53.050 0.099 0.000 0.789 85 N CB 2.130 40.679 38.487 0.103 0.000 1.508 85 N HN 0.130 nan 8.380 nan 0.000 0.516 86 V N 0.268 120.325 119.914 0.239 0.000 2.577 86 V HA 0.385 4.505 4.120 0.001 0.000 0.303 86 V C -1.208 175.071 176.094 0.309 0.000 1.042 86 V CA -0.526 61.938 62.300 0.272 0.000 0.872 86 V CB 1.457 33.418 31.823 0.230 0.000 0.998 86 V HN 0.718 nan 8.190 nan 0.000 0.423 87 Q N 3.127 123.116 119.800 0.316 0.000 2.333 87 Q HA 0.690 5.030 4.340 0.001 0.000 0.267 87 Q C 0.012 176.165 176.000 0.256 0.000 1.012 87 Q CA -0.653 55.327 55.803 0.294 0.000 0.824 87 Q CB 2.536 31.407 28.738 0.221 0.000 1.290 87 Q HN 0.851 nan 8.270 nan 0.000 0.449 88 G N 2.728 111.618 108.800 0.149 0.000 2.588 88 G HA2 0.350 4.310 3.960 0.001 0.000 0.312 88 G HA3 0.350 4.310 3.960 0.001 0.000 0.312 88 G C -0.569 174.253 174.900 -0.130 0.000 1.257 88 G CA -0.646 44.380 45.100 -0.123 0.000 0.994 88 G HN 0.368 nan 8.290 nan 0.000 0.498 89 K N 2.536 122.864 120.400 -0.121 0.000 2.172 89 K HA 0.265 4.585 4.320 0.001 0.000 0.276 89 K C 0.072 176.615 176.600 -0.095 0.000 1.013 89 K CA -0.897 55.346 56.287 -0.073 0.000 0.913 89 K CB 1.161 33.639 32.500 -0.036 0.000 1.055 89 K HN 0.397 nan 8.250 nan 0.000 0.461 90 N N 1.131 119.787 118.700 -0.073 0.000 2.753 90 N HA -0.185 4.555 4.740 0.001 0.000 0.251 90 N C 0.516 175.973 175.510 -0.088 0.000 1.097 90 N CA 0.605 53.616 53.050 -0.065 0.000 0.786 90 N CB -1.200 37.267 38.487 -0.035 0.000 1.137 90 N HN 0.603 nan 8.380 nan 0.000 0.566 91 L N -0.271 120.867 121.223 -0.141 0.000 2.376 91 L HA 0.087 4.427 4.340 0.001 0.000 0.219 91 L C 0.917 177.702 176.870 -0.143 0.000 1.133 91 L CA 0.882 55.629 54.840 -0.156 0.000 0.816 91 L CB -0.034 41.885 42.059 -0.234 0.000 0.933 91 L HN 0.144 nan 8.230 nan 0.000 0.449 92 I N -0.072 120.393 120.570 -0.176 0.000 2.330 92 I HA 0.067 4.237 4.170 0.001 0.000 0.286 92 I C 0.967 176.965 176.117 -0.198 0.000 1.025 92 I CA -0.256 60.879 61.300 -0.274 0.000 1.197 92 I CB 1.434 39.167 38.000 -0.445 0.000 1.358 92 I HN 0.089 nan 8.210 nan 0.000 0.467 93 E N 4.764 124.902 120.200 -0.103 0.000 2.048 93 E HA -0.284 4.067 4.350 0.001 0.000 0.202 93 E C 1.551 178.219 176.600 0.114 0.000 1.021 93 E CA 2.193 58.608 56.400 0.025 0.000 0.825 93 E CB -0.208 29.544 29.700 0.088 0.000 0.756 93 E HN 0.877 nan 8.360 nan 0.000 0.454 94 W N 1.559 122.865 121.300 0.009 0.000 2.424 94 W HA -0.012 4.648 4.660 0.000 0.000 0.264 94 W C 0.088 176.612 176.519 0.008 0.000 1.229 94 W CA 0.530 57.880 57.345 0.009 0.000 1.208 94 W CB -0.290 29.176 29.460 0.010 0.000 1.127 94 W HN -0.131 nan 8.180 nan 0.000 0.588 95 L N 3.723 125.012 121.223 0.111 0.000 2.462 95 L HA 0.388 4.729 4.340 0.001 0.000 0.255 95 L C -2.041 174.836 176.870 0.012 0.000 1.076 95 L CA -2.051 52.845 54.840 0.094 0.000 0.920 95 L CB 1.139 43.210 42.059 0.020 0.000 1.214 95 L HN -0.345 nan 8.230 nan 0.000 0.472 96 P HA 0.154 nan 4.420 nan 0.000 0.274 96 P C 0.851 178.150 177.300 -0.001 0.000 1.231 96 P CA 0.402 63.508 63.100 0.011 0.000 0.790 96 P CB 1.547 33.262 31.700 0.026 0.000 0.951 97 G N 1.039 109.832 108.800 -0.013 0.000 2.189 97 G HA2 -0.239 3.722 3.960 0.001 0.000 0.267 97 G HA3 -0.239 3.722 3.960 0.001 0.000 0.267 97 G C 0.275 175.163 174.900 -0.019 0.000 0.975 97 G CA 0.544 45.633 45.100 -0.018 0.000 0.644 97 G HN 0.934 nan 8.290 nan 0.000 0.537 98 S N -0.607 115.082 115.700 -0.018 0.000 2.608 98 S HA 0.804 5.274 4.470 0.001 0.000 0.291 98 S C -0.101 174.495 174.600 -0.007 0.000 1.146 98 S CA 0.293 58.490 58.200 -0.006 0.000 1.043 98 S CB 2.396 65.594 63.200 -0.003 0.000 1.037 98 S HN 0.540 nan 8.310 nan 0.000 0.520 99 T N 2.738 117.314 114.554 0.038 0.000 2.888 99 T HA 0.607 4.957 4.350 0.001 0.000 0.284 99 T C -0.030 174.756 174.700 0.144 0.000 1.017 99 T CA -0.735 61.409 62.100 0.074 0.000 1.022 99 T CB 0.843 69.775 68.868 0.107 0.000 1.013 99 T HN 0.805 nan 8.240 nan 0.000 0.465 100 I N 0.430 121.073 120.570 0.122 0.000 2.474 100 I HA 0.848 5.018 4.170 0.001 0.000 0.294 100 I C -1.173 175.080 176.117 0.228 0.000 1.005 100 I CA -0.967 60.394 61.300 0.101 0.000 1.113 100 I CB 1.816 39.808 38.000 -0.014 0.000 1.289 100 I HN 0.767 nan 8.210 nan 0.000 0.436 101 W N 4.470 125.787 121.300 0.029 0.000 3.062 101 W HA 0.893 5.554 4.660 0.000 0.000 0.336 101 W C -1.818 174.714 176.519 0.022 0.000 1.224 101 W CA -1.511 55.861 57.345 0.046 0.000 1.159 101 W CB 1.266 30.763 29.460 0.061 0.000 1.454 101 W HN 0.854 nan 8.180 nan 0.000 0.569 102 A N 1.333 124.279 122.820 0.211 0.000 2.566 102 A HA 0.882 5.203 4.320 0.001 0.000 0.297 102 A C -0.306 177.394 177.584 0.194 0.000 1.059 102 A CA 0.031 52.069 52.037 0.002 0.000 0.691 102 A CB 1.099 20.061 19.000 -0.064 0.000 1.282 102 A HN 2.249 nan 8.150 nan 0.000 0.401 103 G N 0.351 109.252 108.800 0.167 0.000 2.353 103 G HA2 0.316 4.276 3.960 0.001 0.000 0.424 103 G HA3 0.316 4.276 3.960 0.001 0.000 0.424 103 G C -1.014 173.994 174.900 0.180 0.000 1.320 103 G CA -0.666 44.533 45.100 0.164 0.000 0.995 103 G HN 0.812 nan 8.290 nan 0.000 0.580 104 K N 0.421 120.878 120.400 0.094 0.000 2.316 104 K HA 0.530 4.850 4.320 0.001 0.000 0.289 104 K C 0.381 176.971 176.600 -0.017 0.000 1.070 104 K CA -0.252 56.060 56.287 0.042 0.000 0.928 104 K CB 0.467 32.962 32.500 -0.009 0.000 1.039 104 K HN 0.705 nan 8.250 nan 0.000 0.480 105 R N 3.789 124.304 120.500 0.025 0.000 2.651 105 R HA 0.268 4.608 4.340 0.001 0.000 0.278 105 R C -1.364 174.943 176.300 0.011 0.000 1.010 105 R CA -0.696 55.353 56.100 -0.086 0.000 0.896 105 R CB 0.640 30.838 30.300 -0.171 0.000 1.211 105 R HN 0.213 nan 8.270 nan 0.000 0.456 106 F N 3.715 123.554 119.950 -0.184 0.000 2.502 106 F HA 0.174 4.701 4.527 0.001 0.000 0.371 106 F C -0.264 175.432 175.800 -0.174 0.000 1.083 106 F CA -0.345 57.550 58.000 -0.176 0.000 1.174 106 F CB 0.202 39.083 39.000 -0.198 0.000 1.096 106 F HN 0.418 nan 8.300 nan 0.000 0.545 107 Y N 4.204 124.417 120.300 -0.146 0.000 2.417 107 Y HA 0.269 4.819 4.550 0.001 0.000 0.336 107 Y C 0.221 175.960 175.900 -0.267 0.000 0.961 107 Y CA -0.821 57.114 58.100 -0.275 0.000 1.215 107 Y CB 0.328 38.624 38.460 -0.273 0.000 1.120 107 Y HN 0.687 nan 8.280 nan 0.000 0.499 108 Q N 4.492 123.979 119.800 -0.523 0.000 2.448 108 Q HA -0.273 4.068 4.340 0.001 0.000 0.356 108 Q C -0.642 175.172 176.000 -0.310 0.000 1.430 108 Q CA 0.718 56.211 55.803 -0.518 0.000 1.011 108 Q CB -0.761 27.527 28.738 -0.751 0.000 1.203 108 Q HN 0.752 nan 8.270 nan 0.000 0.351 109 R N 1.363 121.731 120.500 -0.220 0.000 2.390 109 R HA 0.327 4.667 4.340 0.001 0.000 0.291 109 R C -0.118 176.119 176.300 -0.106 0.000 1.070 109 R CA -0.240 55.794 56.100 -0.109 0.000 1.014 109 R CB 0.753 31.041 30.300 -0.019 0.000 1.007 109 R HN 0.308 nan 8.270 nan 0.000 0.466 110 H N 2.272 121.111 119.070 -0.385 0.000 2.481 110 H HA 0.190 4.746 4.556 0.001 0.000 0.333 110 H C -0.488 174.297 175.328 -0.906 0.000 1.066 110 H CA -0.811 54.884 56.048 -0.588 0.000 1.209 110 H CB 1.659 31.041 29.762 -0.633 0.000 1.445 110 H HN 0.711 nan 8.280 nan 0.000 0.488 111 D N 1.512 121.525 120.400 -0.646 0.000 2.652 111 D HA 0.250 4.891 4.640 0.001 0.000 0.285 111 D C -0.982 175.194 176.300 -0.205 0.000 1.173 111 D CA -0.812 52.760 54.000 -0.714 0.000 0.981 111 D CB 1.871 41.787 40.800 -1.474 0.000 1.440 111 D HN 0.203 nan 8.370 nan 0.000 0.485 112 V N 1.470 121.300 119.914 -0.139 0.000 2.357 112 V HA 0.094 4.214 4.120 0.001 0.000 0.281 112 V C 1.104 177.213 176.094 0.025 0.000 1.015 112 V CA -0.513 61.745 62.300 -0.071 0.000 0.827 112 V CB 0.491 32.244 31.823 -0.118 0.000 1.018 112 V HN 0.738 nan 8.190 nan 0.000 0.432 113 H N 5.350 124.461 119.070 0.069 0.000 2.260 113 H HA -0.298 4.258 4.556 0.001 0.000 0.288 113 H C 2.118 177.487 175.328 0.069 0.000 1.094 113 H CA 3.306 59.412 56.048 0.097 0.000 1.197 113 H CB 0.101 29.986 29.762 0.206 0.000 1.346 113 H HN 0.693 nan 8.280 nan 0.000 0.486 114 M N -0.014 119.653 119.600 0.112 0.000 2.346 114 M HA -0.066 4.414 4.480 0.001 0.000 0.263 114 M C 1.822 178.084 176.300 -0.064 0.000 1.064 114 M CA 2.072 57.409 55.300 0.061 0.000 1.083 114 M CB -0.312 32.403 32.600 0.192 0.000 1.399 114 M HN 0.498 nan 8.290 nan 0.000 0.435 115 I N -3.473 117.025 120.570 -0.120 0.000 4.018 115 I HA 0.287 4.457 4.170 0.001 0.000 0.337 115 I C -0.098 175.975 176.117 -0.073 0.000 1.327 115 I CA -0.151 61.027 61.300 -0.203 0.000 1.100 115 I CB -0.127 37.667 38.000 -0.343 0.000 1.025 115 I HN 0.088 nan 8.210 nan 0.000 0.396 116 D N 1.965 122.312 120.400 -0.089 0.000 2.811 116 D HA -0.281 4.360 4.640 0.001 0.000 0.231 116 D C -0.551 175.807 176.300 0.096 0.000 1.157 116 D CA 0.734 54.700 54.000 -0.057 0.000 0.716 116 D CB -1.148 39.611 40.800 -0.068 0.000 1.077 116 D HN 0.507 nan 8.370 nan 0.000 0.428 117 F N 0.994 120.886 119.950 -0.096 0.000 2.415 117 F HA 0.456 4.983 4.527 0.001 0.000 0.348 117 F C -0.741 175.033 175.800 -0.044 0.000 1.119 117 F CA -0.909 57.090 58.000 -0.001 0.000 1.069 117 F CB 0.611 39.614 39.000 0.006 0.000 1.124 117 F HN -0.151 nan 8.300 nan 0.000 0.472 118 Y N 7.020 127.030 120.300 -0.483 0.000 2.404 118 Y HA 0.160 4.710 4.550 0.001 0.000 0.344 118 Y C 0.249 175.757 175.900 -0.653 0.000 0.970 118 Y CA -0.349 57.461 58.100 -0.484 0.000 1.180 118 Y CB 0.410 38.643 38.460 -0.378 0.000 1.138 118 Y HN 0.641 nan 8.280 nan 0.000 0.510 119 Y N 0.048 120.098 120.300 -0.417 0.000 2.466 119 Y HA 0.233 4.783 4.550 0.001 0.000 0.272 119 Y C -0.293 175.606 175.900 -0.001 0.000 1.169 119 Y CA -0.856 57.058 58.100 -0.311 0.000 1.285 119 Y CB 0.309 38.673 38.460 -0.160 0.000 1.078 119 Y HN 0.464 nan 8.280 nan 0.000 0.523 120 W N 2.553 123.646 121.300 -0.344 0.000 2.725 120 W HA 0.419 5.079 4.660 0.001 0.000 0.305 120 W C -2.236 174.170 176.519 -0.188 0.000 1.045 120 W CA -1.717 55.475 57.345 -0.255 0.000 1.202 120 W CB 1.070 30.277 29.460 -0.423 0.000 1.083 120 W HN 0.076 nan 8.180 nan 0.000 0.343 121 D N 5.473 125.907 120.400 0.057 0.000 2.478 121 D HA 0.246 4.886 4.640 0.001 0.000 0.240 121 D C 0.153 176.409 176.300 -0.074 0.000 1.364 121 D CA -0.257 53.687 54.000 -0.093 0.000 0.987 121 D CB 0.729 41.438 40.800 -0.152 0.000 1.328 121 D HN 0.376 nan 8.370 nan 0.000 0.584 122 I N 0.542 121.070 120.570 -0.069 0.000 3.877 122 I HA 0.342 4.512 4.170 0.001 0.000 0.332 122 I C -0.289 175.797 176.117 -0.050 0.000 1.525 122 I CA -0.527 60.746 61.300 -0.045 0.000 1.146 122 I CB 0.155 38.146 38.000 -0.015 0.000 1.137 122 I HN -0.011 nan 8.210 nan 0.000 0.424 123 S N 1.699 117.360 115.700 -0.065 0.000 2.566 123 S HA 0.650 5.120 4.470 0.001 0.000 0.280 123 S C 0.573 175.170 174.600 -0.006 0.000 1.343 123 S CA 0.254 58.449 58.200 -0.009 0.000 1.036 123 S CB 1.116 64.318 63.200 0.002 0.000 0.866 123 S HN 0.823 nan 8.310 nan 0.000 0.526 124 G N 1.022 109.845 108.800 0.039 0.000 2.344 124 G HA2 0.381 4.342 3.960 0.001 0.000 0.282 124 G HA3 0.381 4.342 3.960 0.001 0.000 0.282 124 G C -3.643 171.281 174.900 0.040 0.000 1.281 124 G CA -0.973 44.138 45.100 0.018 0.000 0.877 124 G HN 0.502 nan 8.290 nan 0.000 0.494 125 P HA 0.579 nan 4.420 nan 0.000 0.274 125 P C 0.468 177.782 177.300 0.023 0.000 1.237 125 P CA 0.981 64.100 63.100 0.032 0.000 0.793 125 P CB 1.484 33.184 31.700 -0.000 0.000 0.977 126 G N -0.719 108.096 108.800 0.026 0.000 2.323 126 G HA2 0.584 4.544 3.960 0.001 0.000 0.291 126 G HA3 0.584 4.544 3.960 0.001 0.000 0.291 126 G C -2.158 172.511 174.900 -0.386 0.000 1.278 126 G CA 0.117 45.150 45.100 -0.111 0.000 0.860 126 G HN 0.600 nan 8.290 nan 0.000 0.504 127 A N -1.890 120.451 122.820 -0.800 0.000 2.601 127 A HA 1.132 5.452 4.320 0.001 0.000 0.291 127 A C -0.163 176.595 177.584 -1.376 0.000 1.075 127 A CA 0.412 51.684 52.037 -1.275 0.000 0.671 127 A CB 1.421 20.055 19.000 -0.610 0.000 1.277 127 A HN 2.650 nan 8.150 nan 0.000 0.417 128 G N -1.064 106.809 108.800 -1.545 0.000 2.466 128 G HA2 0.618 4.579 3.960 0.001 0.000 0.291 128 G HA3 0.618 4.579 3.960 0.001 0.000 0.291 128 G C -2.392 172.325 174.900 -0.304 0.000 1.460 128 G CA -0.516 44.168 45.100 -0.693 0.000 0.791 128 G HN 1.562 nan 8.290 nan 0.000 0.505 129 L N 0.830 122.055 121.223 0.004 0.000 2.294 129 L HA 0.676 5.016 4.340 0.001 0.000 0.283 129 L C 0.052 177.040 176.870 0.197 0.000 1.015 129 L CA -0.646 54.242 54.840 0.080 0.000 0.831 129 L CB 1.157 43.232 42.059 0.028 0.000 1.217 129 L HN 0.642 nan 8.230 nan 0.000 0.420 130 E N 3.785 124.133 120.200 0.247 0.000 2.202 130 E HA 0.339 4.689 4.350 0.001 0.000 0.272 130 E C -0.361 176.298 176.600 0.098 0.000 0.951 130 E CA -0.579 55.953 56.400 0.220 0.000 0.813 130 E CB 0.822 30.672 29.700 0.250 0.000 1.151 130 E HN 0.615 nan 8.360 nan 0.000 0.398 131 N N 2.265 121.001 118.700 0.060 0.000 2.708 131 N HA -0.201 4.539 4.740 0.001 0.000 0.255 131 N C -0.898 174.618 175.510 0.010 0.000 1.046 131 N CA 0.786 53.843 53.050 0.013 0.000 0.715 131 N CB -1.205 37.273 38.487 -0.015 0.000 0.895 131 N HN 0.497 nan 8.380 nan 0.000 0.545 132 I N 0.191 120.774 120.570 0.021 0.000 2.441 132 I HA 0.044 4.214 4.170 0.001 0.000 0.287 132 I C 0.964 177.073 176.117 -0.014 0.000 1.049 132 I CA -0.261 61.050 61.300 0.018 0.000 1.381 132 I CB 0.703 38.728 38.000 0.040 0.000 1.409 132 I HN -0.008 nan 8.210 nan 0.000 0.523 133 D N 6.353 126.745 120.400 -0.015 0.000 2.336 133 D HA 0.111 4.751 4.640 0.001 0.000 0.249 133 D C 0.350 176.607 176.300 -0.071 0.000 1.213 133 D CA -0.048 53.923 54.000 -0.048 0.000 0.870 133 D CB 1.395 42.181 40.800 -0.024 0.000 1.076 133 D HN 0.208 nan 8.370 nan 0.000 0.483 134 V N 3.768 123.573 119.914 -0.181 0.000 3.249 134 V HA 0.275 4.396 4.120 0.001 0.000 0.338 134 V C 1.734 177.640 176.094 -0.313 0.000 1.363 134 V CA 0.416 62.558 62.300 -0.262 0.000 1.205 134 V CB -0.188 31.387 31.823 -0.414 0.000 1.164 134 V HN 0.875 nan 8.190 nan 0.000 0.458 135 G N 2.089 110.799 108.800 -0.150 0.000 5.045 135 G HA2 -0.421 3.539 3.960 0.001 0.000 0.229 135 G HA3 -0.421 3.539 3.960 0.001 0.000 0.229 135 G C 0.694 175.620 174.900 0.044 0.000 1.440 135 G CA 0.730 45.834 45.100 0.007 0.000 0.936 135 G HN 0.600 nan 8.290 nan 0.000 0.690 136 F N 1.716 121.688 119.950 0.037 0.000 2.558 136 F HA 0.544 5.072 4.527 0.001 0.000 0.298 136 F C 1.291 177.116 175.800 0.041 0.000 1.119 136 F CA 0.465 58.488 58.000 0.037 0.000 1.451 136 F CB -0.598 38.426 39.000 0.039 0.000 1.091 136 F HN 0.973 nan 8.300 nan 0.000 0.563 137 G N -0.098 108.464 108.800 -0.397 0.000 2.488 137 G HA2 0.440 4.401 3.960 0.001 0.000 0.301 137 G HA3 0.440 4.401 3.960 0.001 0.000 0.301 137 G C -1.826 172.911 174.900 -0.273 0.000 1.339 137 G CA -1.332 43.635 45.100 -0.222 0.000 0.803 137 G HN 0.011 nan 8.290 nan 0.000 0.482 138 K N -0.075 120.244 120.400 -0.135 0.000 2.235 138 K HA 0.550 4.870 4.320 0.001 0.000 0.266 138 K C -1.186 175.385 176.600 -0.048 0.000 0.980 138 K CA -0.628 55.603 56.287 -0.092 0.000 0.849 138 K CB 2.386 34.853 32.500 -0.056 0.000 1.098 138 K HN 0.284 nan 8.250 nan 0.000 0.445 139 L N 2.143 123.345 121.223 -0.035 0.000 2.296 139 L HA 0.349 4.690 4.340 0.001 0.000 0.286 139 L C -1.029 175.883 176.870 0.069 0.000 1.023 139 L CA 0.204 55.059 54.840 0.026 0.000 0.812 139 L CB 1.516 43.587 42.059 0.019 0.000 1.223 139 L HN 0.545 nan 8.230 nan 0.000 0.421 140 S N 5.671 121.441 115.700 0.116 0.000 2.526 140 S HA 0.768 5.239 4.470 0.001 0.000 0.293 140 S C -0.825 173.902 174.600 0.211 0.000 1.092 140 S CA -0.751 57.550 58.200 0.169 0.000 0.980 140 S CB 1.642 64.950 63.200 0.180 0.000 1.048 140 S HN 0.518 nan 8.310 nan 0.000 0.483 141 L N 1.658 123.008 121.223 0.212 0.000 2.381 141 L HA 0.939 5.280 4.340 0.001 0.000 0.268 141 L C -0.322 176.631 176.870 0.138 0.000 0.997 141 L CA -0.737 54.206 54.840 0.171 0.000 0.818 141 L CB 1.897 44.025 42.059 0.115 0.000 1.310 141 L HN 0.873 nan 8.230 nan 0.000 0.416 142 A N 2.104 124.969 122.820 0.074 0.000 2.604 142 A HA 0.900 5.221 4.320 0.001 0.000 0.295 142 A C -1.614 175.935 177.584 -0.058 0.000 1.067 142 A CA -0.398 51.592 52.037 -0.079 0.000 0.683 142 A CB 1.929 20.764 19.000 -0.275 0.000 1.281 142 A HN 0.763 nan 8.150 nan 0.000 0.407 143 A N 0.993 123.724 122.820 -0.148 0.000 2.335 143 A HA 0.864 5.184 4.320 0.001 0.000 0.304 143 A C -0.049 177.404 177.584 -0.219 0.000 1.118 143 A CA 0.191 52.134 52.037 -0.157 0.000 0.757 143 A CB 0.765 19.733 19.000 -0.053 0.000 1.188 143 A HN 2.038 nan 8.150 nan 0.000 0.460 144 T N -0.298 114.113 114.554 -0.237 0.000 2.926 144 T HA 0.833 5.183 4.350 0.001 0.000 0.289 144 T C -0.257 174.320 174.700 -0.206 0.000 1.054 144 T CA -0.836 61.165 62.100 -0.166 0.000 1.015 144 T CB 1.722 70.525 68.868 -0.108 0.000 1.167 144 T HN 0.868 nan 8.240 nan 0.000 0.526 145 R N -0.076 120.337 120.500 -0.145 0.000 2.854 145 R HA 0.769 5.110 4.340 0.001 0.000 0.271 145 R C -1.018 175.214 176.300 -0.113 0.000 0.994 145 R CA -0.463 55.549 56.100 -0.146 0.000 0.945 145 R CB 1.883 32.111 30.300 -0.120 0.000 1.194 145 R HN 1.086 nan 8.270 nan 0.000 0.476 146 S N 0.321 115.950 115.700 -0.118 0.000 2.671 146 S HA 0.687 5.158 4.470 0.001 0.000 0.277 146 S C -1.324 173.221 174.600 -0.092 0.000 1.165 146 S CA -0.654 57.488 58.200 -0.096 0.000 0.822 146 S CB 1.681 64.819 63.200 -0.103 0.000 1.150 146 S HN 0.761 nan 8.310 nan 0.000 0.479 147 S N 0.113 115.768 115.700 -0.075 0.000 2.584 147 S HA 0.390 4.861 4.470 0.001 0.000 0.280 147 S C -1.310 173.258 174.600 -0.052 0.000 1.162 147 S CA -0.782 57.376 58.200 -0.069 0.000 0.951 147 S CB 0.888 64.048 63.200 -0.067 0.000 1.108 147 S HN 0.841 nan 8.310 nan 0.000 0.464 148 E N 3.107 123.280 120.200 -0.046 0.000 2.343 148 E HA 0.551 4.901 4.350 0.001 0.000 0.269 148 E C 1.446 178.050 176.600 0.007 0.000 1.047 148 E CA -0.473 55.914 56.400 -0.022 0.000 0.874 148 E CB 0.984 30.668 29.700 -0.027 0.000 1.033 148 E HN 0.718 nan 8.360 nan 0.000 0.409 149 A N 3.175 126.019 122.820 0.040 0.000 1.940 149 A HA -0.098 4.222 4.320 0.001 0.000 0.221 149 A C 1.103 178.729 177.584 0.069 0.000 1.190 149 A CA 1.934 53.998 52.037 0.045 0.000 0.647 149 A CB -0.625 18.419 19.000 0.073 0.000 0.821 149 A HN 0.780 nan 8.150 nan 0.000 0.457 150 G N -5.967 102.967 108.800 0.225 0.000 2.645 150 G HA2 0.575 4.535 3.960 0.001 0.000 0.292 150 G HA3 0.575 4.535 3.960 0.001 0.000 0.292 150 G C 0.248 175.269 174.900 0.203 0.000 1.415 150 G CA 0.290 45.537 45.100 0.244 0.000 0.785 150 G HN 1.461 nan 8.290 nan 0.000 0.483 151 G N -1.406 107.483 108.800 0.150 0.000 2.870 151 G HA2 0.165 4.126 3.960 0.001 0.000 0.216 151 G HA3 0.165 4.126 3.960 0.001 0.000 0.216 151 G C 0.175 175.068 174.900 -0.012 0.000 0.973 151 G CA 0.801 45.940 45.100 0.065 0.000 0.807 151 G HN 1.124 nan 8.290 nan 0.000 0.573 152 S N -0.283 115.384 115.700 -0.054 0.000 2.621 152 S HA 0.845 5.315 4.470 0.001 0.000 0.302 152 S C -0.434 173.984 174.600 -0.303 0.000 1.093 152 S CA -0.043 58.061 58.200 -0.161 0.000 1.017 152 S CB 2.003 65.207 63.200 0.006 0.000 1.077 152 S HN 0.602 nan 8.310 nan 0.000 0.517 153 S N 0.382 115.764 115.700 -0.530 0.000 2.536 153 S HA 0.380 4.851 4.470 0.001 0.000 0.287 153 S C 0.979 175.146 174.600 -0.722 0.000 1.101 153 S CA -0.483 57.317 58.200 -0.668 0.000 0.950 153 S CB 1.266 63.838 63.200 -1.046 0.000 1.056 153 S HN 0.757 nan 8.310 nan 0.000 0.481 154 S N 2.737 117.957 115.700 -0.801 0.000 2.474 154 S HA 0.141 4.612 4.470 0.001 0.000 0.235 154 S C 0.304 174.612 174.600 -0.488 0.000 0.997 154 S CA 0.429 58.071 58.200 -0.931 0.000 0.949 154 S CB -0.772 62.169 63.200 -0.432 0.000 0.766 154 S HN 0.833 nan 8.310 nan 0.000 0.517 155 F N -1.305 118.476 119.950 -0.281 0.000 2.686 155 F HA 0.858 5.386 4.527 0.001 0.000 0.311 155 F C -0.562 175.202 175.800 -0.060 0.000 1.128 155 F CA -1.893 56.022 58.000 -0.142 0.000 0.946 155 F CB 0.828 39.780 39.000 -0.081 0.000 1.336 155 F HN 0.019 nan 8.300 nan 0.000 0.457 156 A N 1.605 124.588 122.820 0.272 0.000 2.450 156 A HA 0.660 4.980 4.320 0.001 0.000 0.255 156 A C -0.107 177.748 177.584 0.451 0.000 1.096 156 A CA 0.472 52.647 52.037 0.230 0.000 0.778 156 A CB -0.496 18.604 19.000 0.168 0.000 1.031 156 A HN 1.497 nan 8.150 nan 0.000 0.494 157 S N 1.460 117.372 115.700 0.353 0.000 2.579 157 S HA 0.464 4.935 4.470 0.001 0.000 0.272 157 S C -0.035 174.668 174.600 0.171 0.000 1.141 157 S CA -0.906 57.516 58.200 0.370 0.000 0.843 157 S CB 1.390 64.882 63.200 0.486 0.000 1.122 157 S HN 0.566 nan 8.310 nan 0.000 0.468 158 N N 0.691 119.451 118.700 0.101 0.000 2.325 158 N HA 0.099 4.839 4.740 0.001 0.000 0.182 158 N C -0.303 175.171 175.510 -0.060 0.000 1.088 158 N CA 0.073 53.127 53.050 0.008 0.000 0.879 158 N CB -0.043 38.463 38.487 0.032 0.000 0.983 158 N HN 0.680 nan 8.380 nan 0.000 0.471 159 N N 1.589 120.286 118.700 -0.005 0.000 2.430 159 N HA 0.116 4.856 4.740 0.001 0.000 0.265 159 N C 1.186 176.597 175.510 -0.165 0.000 1.100 159 N CA -0.203 52.862 53.050 0.026 0.000 0.961 159 N CB 1.136 39.720 38.487 0.162 0.000 1.075 159 N HN 0.006 nan 8.380 nan 0.000 0.478 160 I N 3.474 123.928 120.570 -0.193 0.000 2.226 160 I HA -0.305 3.866 4.170 0.001 0.000 0.245 160 I C 0.924 176.920 176.117 -0.202 0.000 1.100 160 I CA 1.345 62.399 61.300 -0.411 0.000 1.374 160 I CB -0.078 37.678 38.000 -0.407 0.000 1.057 160 I HN 0.704 nan 8.210 nan 0.000 0.413 161 Y N 0.399 120.688 120.300 -0.019 0.000 2.736 161 Y HA -0.233 4.318 4.550 0.001 0.000 0.298 161 Y C 1.929 177.895 175.900 0.110 0.000 1.156 161 Y CA 0.637 58.785 58.100 0.080 0.000 1.384 161 Y CB -0.738 37.776 38.460 0.091 0.000 0.976 161 Y HN 0.236 nan 8.280 nan 0.000 0.556 162 D N -1.733 118.811 120.400 0.240 0.000 2.348 162 D HA -0.058 4.582 4.640 0.001 0.000 0.211 162 D C -0.078 176.394 176.300 0.288 0.000 0.998 162 D CA 0.529 54.667 54.000 0.232 0.000 0.873 162 D CB -0.023 40.878 40.800 0.168 0.000 0.925 162 D HN 0.257 nan 8.370 nan 0.000 0.524 163 Y N 1.126 121.410 120.300 -0.028 0.000 2.767 163 Y HA 0.164 4.715 4.550 0.001 0.000 0.354 163 Y C 1.349 177.314 175.900 0.108 0.000 1.292 163 Y CA -0.668 57.419 58.100 -0.022 0.000 1.749 163 Y CB -0.611 37.814 38.460 -0.058 0.000 1.841 163 Y HN -0.170 nan 8.280 nan 0.000 0.454 164 T N -3.905 110.783 114.554 0.222 0.000 3.129 164 T HA 0.200 4.550 4.350 0.001 0.000 0.267 164 T C 0.217 174.976 174.700 0.097 0.000 1.018 164 T CA -0.444 61.789 62.100 0.222 0.000 0.903 164 T CB -0.099 68.834 68.868 0.108 0.000 1.067 164 T HN 0.160 nan 8.240 nan 0.000 0.549 165 N N 2.944 121.696 118.700 0.086 0.000 2.472 165 N HA 0.150 4.890 4.740 0.001 0.000 0.277 165 N C -0.224 175.304 175.510 0.029 0.000 1.081 165 N CA -0.249 52.836 53.050 0.057 0.000 0.973 165 N CB 1.510 40.068 38.487 0.120 0.000 1.105 165 N HN 0.550 nan 8.380 nan 0.000 0.470 166 E N 0.930 121.126 120.200 -0.007 0.000 2.558 166 E HA -0.074 4.276 4.350 0.001 0.000 0.255 166 E C -0.496 176.075 176.600 -0.048 0.000 0.968 166 E CA 0.437 56.822 56.400 -0.025 0.000 0.939 166 E CB 0.484 30.156 29.700 -0.046 0.000 0.921 166 E HN 0.396 nan 8.360 nan 0.000 0.477 167 T N 2.895 117.424 114.554 -0.043 0.000 2.815 167 T HA 0.595 4.945 4.350 0.001 0.000 0.289 167 T C -0.595 174.060 174.700 -0.075 0.000 1.000 167 T CA -0.423 61.636 62.100 -0.067 0.000 0.958 167 T CB 0.945 69.782 68.868 -0.052 0.000 0.944 167 T HN 0.506 nan 8.240 nan 0.000 0.442 168 A N 4.910 127.675 122.820 -0.091 0.000 2.354 168 A HA 0.687 5.007 4.320 0.001 0.000 0.269 168 A C -0.028 177.494 177.584 -0.103 0.000 1.109 168 A CA -0.580 51.400 52.037 -0.095 0.000 0.800 168 A CB 0.091 19.032 19.000 -0.098 0.000 1.045 168 A HN 0.878 nan 8.150 nan 0.000 0.489 169 N N 1.084 119.712 118.700 -0.120 0.000 2.319 169 N HA 0.564 5.304 4.740 0.001 0.000 0.305 169 N C -1.561 173.829 175.510 -0.201 0.000 1.103 169 N CA -0.555 52.404 53.050 -0.152 0.000 0.815 169 N CB 1.627 40.020 38.487 -0.156 0.000 1.288 169 N HN 0.554 nan 8.380 nan 0.000 0.493 170 D N 0.061 120.301 120.400 -0.266 0.000 2.340 170 D HA 0.585 5.226 4.640 0.001 0.000 0.240 170 D C -0.698 175.217 176.300 -0.642 0.000 1.001 170 D CA -0.313 53.423 54.000 -0.440 0.000 0.888 170 D CB 2.117 42.650 40.800 -0.444 0.000 1.310 170 D HN 0.045 nan 8.370 nan 0.000 0.474 171 V N 1.362 120.799 119.914 -0.795 0.000 2.709 171 V HA 0.500 4.620 4.120 0.001 0.000 0.308 171 V C -1.038 174.562 176.094 -0.824 0.000 1.062 171 V CA -0.837 61.064 62.300 -0.664 0.000 0.901 171 V CB 1.639 33.257 31.823 -0.341 0.000 1.003 171 V HN 0.336 nan 8.190 nan 0.000 0.425 172 F N 2.330 122.258 119.950 -0.037 0.000 2.477 172 F HA 0.561 5.088 4.527 0.001 0.000 0.335 172 F C 0.026 175.857 175.800 0.052 0.000 1.130 172 F CA -0.623 57.386 58.000 0.016 0.000 0.948 172 F CB 1.585 40.623 39.000 0.062 0.000 1.154 172 F HN 0.494 nan 8.300 nan 0.000 0.439 173 D N 2.672 123.202 120.400 0.216 0.000 2.481 173 D HA 0.661 5.302 4.640 0.001 0.000 0.244 173 D C -1.649 174.800 176.300 0.247 0.000 1.057 173 D CA -0.326 53.809 54.000 0.224 0.000 0.848 173 D CB 2.741 43.645 40.800 0.172 0.000 1.388 173 D HN 0.348 nan 8.370 nan 0.000 0.475 174 V N 3.664 123.750 119.914 0.286 0.000 2.733 174 V HA 0.526 4.646 4.120 0.001 0.000 0.306 174 V C -0.465 175.814 176.094 0.308 0.000 1.084 174 V CA -0.663 61.798 62.300 0.268 0.000 0.905 174 V CB 2.114 34.084 31.823 0.246 0.000 1.010 174 V HN 0.546 nan 8.190 nan 0.000 0.424 175 R N 3.463 124.128 120.500 0.274 0.000 2.771 175 R HA 0.792 5.132 4.340 0.001 0.000 0.274 175 R C -1.557 174.867 176.300 0.207 0.000 0.987 175 R CA -0.648 55.625 56.100 0.289 0.000 0.908 175 R CB 2.665 33.139 30.300 0.290 0.000 1.213 175 R HN 0.612 nan 8.270 nan 0.000 0.468 176 L N 1.490 122.837 121.223 0.208 0.000 2.441 176 L HA 0.818 5.158 4.340 0.001 0.000 0.270 176 L C -1.267 175.691 176.870 0.148 0.000 0.973 176 L CA -0.275 54.652 54.840 0.146 0.000 0.842 176 L CB 1.626 43.789 42.059 0.174 0.000 1.239 176 L HN 0.911 nan 8.230 nan 0.000 0.406 177 A N 2.658 125.532 122.820 0.090 0.000 2.486 177 A HA 0.581 4.901 4.320 0.001 0.000 0.277 177 A C -0.328 177.286 177.584 0.050 0.000 1.282 177 A CA -0.384 51.707 52.037 0.090 0.000 0.784 177 A CB 1.425 20.474 19.000 0.082 0.000 1.350 177 A HN 0.692 nan 8.150 nan 0.000 0.454 178 Q N -1.325 118.501 119.800 0.044 0.000 2.457 178 Q HA -0.188 4.152 4.340 0.001 0.000 0.283 178 Q C -0.719 175.311 176.000 0.050 0.000 1.234 178 Q CA 1.033 56.849 55.803 0.022 0.000 0.877 178 Q CB -1.478 27.253 28.738 -0.012 0.000 1.250 178 Q HN 0.631 nan 8.270 nan 0.000 0.481 179 M N 0.984 120.640 119.600 0.094 0.000 2.120 179 M HA 0.112 4.592 4.480 0.001 0.000 0.354 179 M C 0.035 176.405 176.300 0.117 0.000 1.287 179 M CA 0.187 55.570 55.300 0.139 0.000 1.103 179 M CB 0.748 33.466 32.600 0.195 0.000 1.623 179 M HN -0.032 nan 8.290 nan 0.000 0.471 180 E N 3.615 123.877 120.200 0.103 0.000 1.802 180 E HA 0.073 4.423 4.350 0.001 0.000 0.265 180 E C 0.673 177.332 176.600 0.099 0.000 1.168 180 E CA -0.069 56.383 56.400 0.086 0.000 1.033 180 E CB -0.090 29.648 29.700 0.064 0.000 1.095 180 E HN 0.534 nan 8.360 nan 0.000 0.436 181 I N 1.340 121.984 120.570 0.123 0.000 2.614 181 I HA -0.139 4.031 4.170 0.001 0.000 0.258 181 I C 0.836 177.014 176.117 0.102 0.000 1.189 181 I CA 1.154 62.524 61.300 0.116 0.000 1.462 181 I CB -1.588 36.496 38.000 0.141 0.000 1.092 181 I HN 0.518 nan 8.210 nan 0.000 0.442 182 N N 0.592 119.362 118.700 0.118 0.000 3.243 182 N HA 0.309 5.050 4.740 0.001 0.000 0.280 182 N C -3.038 172.522 175.510 0.083 0.000 1.545 182 N CA -1.227 51.881 53.050 0.096 0.000 0.854 182 N CB 1.587 40.135 38.487 0.101 0.000 1.612 182 N HN -0.306 nan 8.380 nan 0.000 0.577 183 P HA 0.183 nan 4.420 nan 0.000 0.275 183 P C 0.647 177.983 177.300 0.060 0.000 1.276 183 P CA 0.860 63.992 63.100 0.054 0.000 0.782 183 P CB 0.467 32.193 31.700 0.042 0.000 0.851 184 G N 2.509 111.337 108.800 0.047 0.000 2.217 184 G HA2 -0.152 3.808 3.960 0.001 0.000 0.246 184 G HA3 -0.152 3.808 3.960 0.001 0.000 0.246 184 G C 0.426 175.336 174.900 0.018 0.000 0.990 184 G CA -0.166 44.957 45.100 0.038 0.000 0.627 184 G HN 0.889 nan 8.290 nan 0.000 0.522 185 G N -0.481 108.346 108.800 0.044 0.000 2.410 185 G HA2 0.727 4.688 3.960 0.001 0.000 0.330 185 G HA3 0.727 4.688 3.960 0.001 0.000 0.330 185 G C -0.353 174.529 174.900 -0.030 0.000 1.142 185 G CA 0.612 45.692 45.100 -0.033 0.000 0.902 185 G HN 0.775 nan 8.290 nan 0.000 0.491 186 T N -0.196 114.270 114.554 -0.148 0.000 2.906 186 T HA 0.604 4.954 4.350 0.001 0.000 0.295 186 T C -1.283 173.453 174.700 0.060 0.000 1.075 186 T CA -0.530 61.562 62.100 -0.013 0.000 1.005 186 T CB 2.018 70.866 68.868 -0.034 0.000 1.136 186 T HN 0.458 nan 8.240 nan 0.000 0.498 187 L N 1.546 122.850 121.223 0.136 0.000 2.409 187 L HA 0.657 4.998 4.340 0.001 0.000 0.272 187 L C -0.805 176.176 176.870 0.185 0.000 0.980 187 L CA -0.386 54.571 54.840 0.194 0.000 0.826 187 L CB 1.857 44.042 42.059 0.210 0.000 1.268 187 L HN 0.803 nan 8.230 nan 0.000 0.407 188 E N 3.661 123.993 120.200 0.219 0.000 2.212 188 E HA 0.666 5.017 4.350 0.001 0.000 0.268 188 E C -1.871 174.882 176.600 0.255 0.000 0.902 188 E CA -0.739 55.812 56.400 0.251 0.000 0.779 188 E CB 1.621 31.519 29.700 0.330 0.000 1.172 188 E HN 0.533 nan 8.360 nan 0.000 0.409 189 L N 2.510 123.888 121.223 0.257 0.000 2.408 189 L HA 0.736 5.076 4.340 0.001 0.000 0.268 189 L C -0.307 176.735 176.870 0.287 0.000 0.986 189 L CA -0.288 54.687 54.840 0.225 0.000 0.820 189 L CB 2.107 44.283 42.059 0.196 0.000 1.303 189 L HN 0.638 nan 8.230 nan 0.000 0.411 190 G N 1.814 110.761 108.800 0.245 0.000 2.659 190 G HA2 0.678 4.639 3.960 0.001 0.000 0.296 190 G HA3 0.678 4.639 3.960 0.001 0.000 0.296 190 G C -2.076 173.007 174.900 0.305 0.000 1.369 190 G CA -0.505 44.808 45.100 0.354 0.000 0.937 190 G HN 0.307 nan 8.290 nan 0.000 0.485 191 V N 1.553 121.688 119.914 0.367 0.000 2.531 191 V HA 0.486 4.606 4.120 0.001 0.000 0.301 191 V C -1.241 175.022 176.094 0.282 0.000 1.034 191 V CA -0.855 61.670 62.300 0.374 0.000 0.865 191 V CB 2.022 34.162 31.823 0.529 0.000 0.995 191 V HN 0.721 nan 8.190 nan 0.000 0.424 192 D N 3.039 123.513 120.400 0.123 0.000 2.375 192 D HA 0.374 5.014 4.640 0.001 0.000 0.247 192 D C -1.510 174.696 176.300 -0.156 0.000 1.061 192 D CA -0.190 53.838 54.000 0.047 0.000 0.834 192 D CB 2.742 43.567 40.800 0.041 0.000 1.247 192 D HN 0.531 nan 8.370 nan 0.000 0.489 193 Y N 1.086 121.207 120.300 -0.299 0.000 2.332 193 Y HA 0.498 5.048 4.550 0.001 0.000 0.326 193 Y C -0.438 175.286 175.900 -0.293 0.000 0.978 193 Y CA -0.688 57.055 58.100 -0.595 0.000 1.205 193 Y CB 1.500 39.554 38.460 -0.677 0.000 1.131 193 Y HN 0.379 nan 8.280 nan 0.000 0.462 194 G N 6.039 114.226 108.800 -1.022 0.000 2.448 194 G HA2 0.704 4.664 3.960 0.001 0.000 0.324 194 G HA3 0.704 4.664 3.960 0.001 0.000 0.324 194 G C -1.613 172.805 174.900 -0.803 0.000 1.203 194 G CA -1.203 43.453 45.100 -0.740 0.000 0.954 194 G HN 0.844 nan 8.290 nan 0.000 0.480 195 R N -0.022 120.193 120.500 -0.477 0.000 2.680 195 R HA 0.736 5.076 4.340 0.001 0.000 0.269 195 R C -0.833 175.371 176.300 -0.160 0.000 1.026 195 R CA -0.898 55.030 56.100 -0.287 0.000 0.889 195 R CB 1.467 31.681 30.300 -0.144 0.000 1.241 195 R HN 0.739 nan 8.270 nan 0.000 0.463 196 A N 2.040 124.796 122.820 -0.106 0.000 2.362 196 A HA 0.238 4.559 4.320 0.001 0.000 0.276 196 A C -0.580 176.972 177.584 -0.053 0.000 1.153 196 A CA -0.553 51.433 52.037 -0.084 0.000 0.813 196 A CB 0.357 19.315 19.000 -0.071 0.000 1.081 196 A HN 0.695 nan 8.150 nan 0.000 0.507 197 N N 3.259 121.924 118.700 -0.059 0.000 2.546 197 N HA 0.360 5.100 4.740 0.001 0.000 0.238 197 N C -1.024 174.449 175.510 -0.062 0.000 0.984 197 N CA -0.220 52.807 53.050 -0.038 0.000 0.935 197 N CB 0.150 38.617 38.487 -0.033 0.000 1.122 197 N HN 0.559 nan 8.380 nan 0.000 0.510 198 L N 2.320 123.512 121.223 -0.051 0.000 2.371 198 L HA 0.411 4.751 4.340 0.001 0.000 0.272 198 L C 1.396 178.203 176.870 -0.105 0.000 1.124 198 L CA -0.692 54.103 54.840 -0.074 0.000 0.816 198 L CB 0.807 42.851 42.059 -0.026 0.000 1.129 198 L HN 0.344 nan 8.230 nan 0.000 0.448 199 R N 0.783 121.144 120.500 -0.232 0.000 2.738 199 R HA -0.015 4.325 4.340 0.001 0.000 0.268 199 R C -0.337 175.915 176.300 -0.079 0.000 1.062 199 R CA -0.446 55.478 56.100 -0.292 0.000 1.158 199 R CB 0.339 30.174 30.300 -0.774 0.000 1.046 199 R HN 0.495 nan 8.270 nan 0.000 0.493 200 D N 1.891 122.280 120.400 -0.017 0.000 2.472 200 D HA -0.076 4.564 4.640 0.001 0.000 0.248 200 D C -0.009 176.404 176.300 0.189 0.000 1.174 200 D CA 1.083 55.123 54.000 0.067 0.000 0.883 200 D CB 0.255 41.085 40.800 0.049 0.000 1.149 200 D HN 0.536 nan 8.370 nan 0.000 0.488 201 N N 1.376 120.171 118.700 0.160 0.000 2.941 201 N HA -0.238 4.502 4.740 0.001 0.000 0.201 201 N C -0.546 175.060 175.510 0.160 0.000 0.944 201 N CA 0.728 53.865 53.050 0.145 0.000 1.027 201 N CB -1.316 37.231 38.487 0.101 0.000 0.992 201 N HN 0.383 nan 8.380 nan 0.000 0.585 202 Y N 1.458 121.720 120.300 -0.062 0.000 2.426 202 Y HA 0.371 4.922 4.550 0.001 0.000 0.344 202 Y C 1.543 177.363 175.900 -0.134 0.000 1.256 202 Y CA 0.392 58.422 58.100 -0.117 0.000 1.451 202 Y CB 0.507 38.888 38.460 -0.131 0.000 1.342 202 Y HN -0.124 nan 8.280 nan 0.000 0.600 203 R N 1.086 121.530 120.500 -0.093 0.000 2.837 203 R HA 0.655 4.995 4.340 0.001 0.000 0.271 203 R C -1.287 174.862 176.300 -0.252 0.000 0.993 203 R CA -1.024 54.995 56.100 -0.134 0.000 0.931 203 R CB 2.072 32.287 30.300 -0.141 0.000 1.206 203 R HN 0.546 nan 8.270 nan 0.000 0.474 204 L N 0.734 121.883 121.223 -0.124 0.000 2.331 204 L HA 0.491 4.831 4.340 0.001 0.000 0.268 204 L C 0.405 177.362 176.870 0.144 0.000 1.015 204 L CA -1.225 53.569 54.840 -0.078 0.000 0.807 204 L CB 1.512 43.564 42.059 -0.013 0.000 1.293 204 L HN 0.263 nan 8.230 nan 0.000 0.451 205 V N 0.335 120.469 119.914 0.366 0.000 3.332 205 V HA -0.085 4.035 4.120 0.001 0.000 0.305 205 V C -0.117 176.057 176.094 0.133 0.000 1.114 205 V CA 0.095 62.602 62.300 0.345 0.000 1.194 205 V CB 0.628 32.529 31.823 0.130 0.000 1.027 205 V HN 0.641 nan 8.190 nan 0.000 0.492 206 D N 1.897 122.341 120.400 0.074 0.000 2.350 206 D HA 0.442 5.083 4.640 0.001 0.000 0.249 206 D C 0.964 177.274 176.300 0.017 0.000 1.119 206 D CA 1.154 55.179 54.000 0.043 0.000 0.886 206 D CB 1.193 42.011 40.800 0.030 0.000 1.195 206 D HN 0.904 nan 8.370 nan 0.000 0.437 207 G N 1.241 110.051 108.800 0.017 0.000 2.217 207 G HA2 -0.228 3.732 3.960 0.001 0.000 0.246 207 G HA3 -0.228 3.732 3.960 0.001 0.000 0.246 207 G C 0.573 175.469 174.900 -0.008 0.000 0.990 207 G CA 0.185 45.287 45.100 0.003 0.000 0.627 207 G HN 0.870 nan 8.290 nan 0.000 0.522 208 A N 0.852 123.670 122.820 -0.002 0.000 2.567 208 A HA 0.554 4.875 4.320 0.001 0.000 0.240 208 A C 1.869 179.446 177.584 -0.011 0.000 1.053 208 A CA 1.445 53.473 52.037 -0.016 0.000 0.755 208 A CB 0.156 19.157 19.000 0.002 0.000 0.978 208 A HN 1.781 nan 8.150 nan 0.000 0.507 209 S N 2.375 118.058 115.700 -0.028 0.000 2.368 209 S HA -0.224 4.246 4.470 0.001 0.000 0.225 209 S C 1.401 176.003 174.600 0.004 0.000 1.030 209 S CA 1.354 59.549 58.200 -0.007 0.000 0.999 209 S CB -0.440 62.746 63.200 -0.023 0.000 0.844 209 S HN 0.911 nan 8.310 nan 0.000 0.459 210 K N 0.248 120.636 120.400 -0.019 0.000 5.503 210 K HA -0.260 4.060 4.320 0.001 0.000 0.447 210 K C -0.068 176.499 176.600 -0.054 0.000 0.396 210 K CA 2.169 58.443 56.287 -0.022 0.000 1.904 210 K CB -1.810 30.697 32.500 0.011 0.000 0.786 210 K HN 0.758 nan 8.250 nan 0.000 0.639 211 D N -1.127 119.247 120.400 -0.044 0.000 2.867 211 D HA 0.702 5.342 4.640 0.001 0.000 0.308 211 D C 0.138 176.366 176.300 -0.121 0.000 1.202 211 D CA 0.134 54.047 54.000 -0.144 0.000 1.035 211 D CB 1.156 41.889 40.800 -0.111 0.000 1.427 211 D HN 0.351 nan 8.370 nan 0.000 0.570 212 G N -2.506 106.139 108.800 -0.258 0.000 2.322 212 G HA2 0.437 4.397 3.960 0.001 0.000 0.295 212 G HA3 0.437 4.397 3.960 0.001 0.000 0.295 212 G C -2.359 172.301 174.900 -0.401 0.000 1.369 212 G CA -1.089 43.938 45.100 -0.122 0.000 0.821 212 G HN 0.318 nan 8.290 nan 0.000 0.536 213 W N -0.919 120.343 121.300 -0.064 0.000 2.936 213 W HA 0.760 5.420 4.660 0.001 0.000 0.338 213 W C -0.846 175.430 176.519 -0.405 0.000 1.121 213 W CA -0.802 56.391 57.345 -0.252 0.000 1.209 213 W CB 2.329 31.569 29.460 -0.366 0.000 1.420 213 W HN 0.494 nan 8.180 nan 0.000 0.516 214 L N 2.905 123.905 121.223 -0.371 0.000 2.409 214 L HA 0.705 5.045 4.340 0.001 0.000 0.272 214 L C -1.817 174.796 176.870 -0.428 0.000 0.980 214 L CA -1.029 53.630 54.840 -0.300 0.000 0.826 214 L CB 0.722 42.674 42.059 -0.178 0.000 1.268 214 L HN 0.248 nan 8.230 nan 0.000 0.407 215 F N 2.460 122.478 119.950 0.114 0.000 2.493 215 F HA 0.735 5.263 4.527 0.001 0.000 0.329 215 F C 0.189 175.936 175.800 -0.089 0.000 1.126 215 F CA -0.492 57.550 58.000 0.071 0.000 0.937 215 F CB 2.409 41.498 39.000 0.149 0.000 1.146 215 F HN 0.384 nan 8.300 nan 0.000 0.442 216 T N 1.887 116.402 114.554 -0.065 0.000 2.887 216 T HA 0.871 5.222 4.350 0.001 0.000 0.288 216 T C -0.968 173.660 174.700 -0.119 0.000 1.021 216 T CA -0.915 60.998 62.100 -0.311 0.000 1.000 216 T CB 1.929 70.122 68.868 -1.126 0.000 1.034 216 T HN 0.741 nan 8.240 nan 0.000 0.467 217 A N 2.179 124.971 122.820 -0.046 0.000 2.429 217 A HA 0.704 5.025 4.320 0.001 0.000 0.289 217 A C -0.899 176.761 177.584 0.126 0.000 1.043 217 A CA -0.711 51.372 52.037 0.077 0.000 0.722 217 A CB 1.272 20.333 19.000 0.102 0.000 1.243 217 A HN 0.814 nan 8.150 nan 0.000 0.415 218 E N 2.020 122.349 120.200 0.214 0.000 2.224 218 E HA 0.365 4.716 4.350 0.001 0.000 0.265 218 E C -1.481 175.313 176.600 0.324 0.000 0.878 218 E CA -0.546 56.022 56.400 0.279 0.000 0.759 218 E CB 1.184 31.107 29.700 0.372 0.000 1.164 218 E HN 0.801 nan 8.360 nan 0.000 0.414 219 H N 3.639 122.863 119.070 0.256 0.000 2.511 219 H HA 0.348 4.905 4.556 0.001 0.000 0.328 219 H C -1.363 174.093 175.328 0.213 0.000 1.044 219 H CA -0.322 55.860 56.048 0.225 0.000 1.212 219 H CB 1.289 31.187 29.762 0.226 0.000 1.428 219 H HN 0.428 nan 8.280 nan 0.000 0.483 220 T N 4.874 119.255 114.554 -0.287 0.000 2.756 220 T HA 0.144 4.495 4.350 0.001 0.000 0.290 220 T C -0.048 174.435 174.700 -0.362 0.000 0.985 220 T CA -0.765 61.228 62.100 -0.180 0.000 0.955 220 T CB 1.469 70.280 68.868 -0.095 0.000 0.930 220 T HN 0.506 nan 8.240 nan 0.000 0.451 221 Q N 2.152 121.868 119.800 -0.140 0.000 2.331 221 Q HA 0.524 4.865 4.340 0.001 0.000 0.267 221 Q C -0.321 175.739 176.000 0.100 0.000 1.006 221 Q CA -0.386 55.403 55.803 -0.023 0.000 0.818 221 Q CB 1.777 30.631 28.738 0.192 0.000 1.276 221 Q HN 0.626 nan 8.270 nan 0.000 0.450 222 S N 2.686 118.433 115.700 0.078 0.000 2.528 222 S HA 0.688 5.159 4.470 0.001 0.000 0.277 222 S C -0.763 173.904 174.600 0.110 0.000 1.297 222 S CA -0.247 58.017 58.200 0.107 0.000 1.052 222 S CB 0.080 63.320 63.200 0.066 0.000 0.917 222 S HN 0.491 nan 8.310 nan 0.000 0.492 223 V N 5.141 125.131 119.914 0.126 0.000 3.242 223 V HA 0.340 4.461 4.120 0.001 0.000 0.298 223 V C -0.154 176.001 176.094 0.101 0.000 1.352 223 V CA -1.147 61.213 62.300 0.101 0.000 1.052 223 V CB 1.794 33.677 31.823 0.100 0.000 1.101 223 V HN 0.939 nan 8.190 nan 0.000 0.446 224 L N 2.055 123.326 121.223 0.079 0.000 4.290 224 L HA -0.282 4.058 4.340 0.001 0.000 0.486 224 L C 1.062 177.991 176.870 0.099 0.000 1.070 224 L CA 0.942 55.830 54.840 0.079 0.000 0.688 224 L CB -1.674 40.429 42.059 0.072 0.000 1.627 224 L HN 0.998 nan 8.230 nan 0.000 0.782 225 K N -2.461 117.998 120.400 0.098 0.000 3.088 225 K HA -0.218 4.102 4.320 0.001 0.000 0.273 225 K C 0.806 177.496 176.600 0.150 0.000 1.111 225 K CA 0.771 57.122 56.287 0.107 0.000 0.803 225 K CB -1.546 31.012 32.500 0.096 0.000 1.226 225 K HN 0.804 nan 8.250 nan 0.000 0.485 226 G N 0.036 108.940 108.800 0.174 0.000 3.039 226 G HA2 0.766 4.727 3.960 0.001 0.000 0.202 226 G HA3 0.766 4.727 3.960 0.001 0.000 0.202 226 G C -1.102 173.990 174.900 0.319 0.000 1.151 226 G CA -0.279 44.973 45.100 0.253 0.000 0.836 226 G HN 0.332 nan 8.290 nan 0.000 0.598 227 F N -1.213 118.804 119.950 0.112 0.000 2.817 227 F HA 0.752 5.279 4.527 0.001 0.000 0.317 227 F C -1.632 174.224 175.800 0.095 0.000 1.168 227 F CA -1.379 56.661 58.000 0.068 0.000 0.911 227 F CB 1.962 40.963 39.000 0.001 0.000 1.337 227 F HN 0.572 nan 8.300 nan 0.000 0.464 228 N N 1.607 120.390 118.700 0.138 0.000 2.503 228 N HA 0.270 5.010 4.740 0.001 0.000 0.287 228 N C -2.184 173.448 175.510 0.203 0.000 1.096 228 N CA -0.554 52.525 53.050 0.047 0.000 0.936 228 N CB 2.357 40.960 38.487 0.192 0.000 1.570 228 N HN 0.793 nan 8.380 nan 0.000 0.504 229 K N 2.557 123.004 120.400 0.079 0.000 2.138 229 K HA 0.411 4.731 4.320 0.001 0.000 0.263 229 K C -1.130 175.606 176.600 0.226 0.000 0.965 229 K CA -0.601 55.773 56.287 0.146 0.000 0.868 229 K CB 1.990 34.513 32.500 0.039 0.000 1.083 229 K HN 0.456 nan 8.250 nan 0.000 0.443 230 F N 2.406 122.461 119.950 0.175 0.000 2.539 230 F HA 0.342 4.869 4.527 0.001 0.000 0.328 230 F C -1.253 174.633 175.800 0.143 0.000 1.148 230 F CA -0.729 57.363 58.000 0.153 0.000 0.940 230 F CB 1.118 40.213 39.000 0.158 0.000 1.194 230 F HN 0.160 nan 8.300 nan 0.000 0.438 231 V N 5.631 125.203 119.914 -0.571 0.000 2.815 231 V HA 0.777 4.897 4.120 0.001 0.000 0.314 231 V C -0.928 174.845 176.094 -0.535 0.000 1.064 231 V CA -1.031 61.037 62.300 -0.386 0.000 0.952 231 V CB 1.821 33.472 31.823 -0.287 0.000 1.020 231 V HN 0.584 nan 8.190 nan 0.000 0.439 232 V N 2.710 122.474 119.914 -0.251 0.000 2.612 232 V HA 0.505 4.626 4.120 0.001 0.000 0.301 232 V C -0.728 175.334 176.094 -0.053 0.000 1.059 232 V CA -0.341 61.871 62.300 -0.148 0.000 0.886 232 V CB 1.822 33.621 31.823 -0.041 0.000 1.007 232 V HN 1.003 nan 8.190 nan 0.000 0.426 233 Q N 2.649 122.438 119.800 -0.017 0.000 2.423 233 Q HA 0.669 5.010 4.340 0.001 0.000 0.278 233 Q C -2.031 174.067 176.000 0.164 0.000 1.097 233 Q CA -0.835 54.985 55.803 0.029 0.000 0.809 233 Q CB 3.500 32.204 28.738 -0.057 0.000 1.391 233 Q HN 0.717 nan 8.270 nan 0.000 0.428 234 Y N 0.249 120.595 120.300 0.075 0.000 2.396 234 Y HA 0.696 5.246 4.550 0.001 0.000 0.332 234 Y C -1.771 174.226 175.900 0.161 0.000 1.034 234 Y CA -0.489 57.694 58.100 0.138 0.000 1.057 234 Y CB 1.554 40.127 38.460 0.188 0.000 1.220 234 Y HN 0.704 nan 8.280 nan 0.000 0.440 235 A N 3.108 125.677 122.820 -0.419 0.000 2.454 235 A HA 0.852 5.173 4.320 0.001 0.000 0.302 235 A C -0.877 176.538 177.584 -0.280 0.000 1.079 235 A CA -0.341 51.552 52.037 -0.240 0.000 0.731 235 A CB 1.338 20.256 19.000 -0.136 0.000 1.299 235 A HN 0.840 nan 8.150 nan 0.000 0.413 236 T N -0.718 113.816 114.554 -0.033 0.000 2.886 236 T HA 0.644 4.994 4.350 0.001 0.000 0.292 236 T C -0.136 174.632 174.700 0.114 0.000 1.012 236 T CA 0.002 62.153 62.100 0.085 0.000 0.982 236 T CB 1.320 70.337 68.868 0.248 0.000 1.018 236 T HN 0.797 nan 8.240 nan 0.000 0.451 237 D N 2.340 122.828 120.400 0.147 0.000 3.771 237 D HA -0.320 4.321 4.640 0.001 0.000 0.145 237 D C 1.813 178.163 176.300 0.083 0.000 0.892 237 D CA 2.574 56.653 54.000 0.130 0.000 1.080 237 D CB -1.596 39.271 40.800 0.112 0.000 0.498 237 D HN 0.889 nan 8.370 nan 0.000 0.499 238 S N -0.555 115.152 115.700 0.012 0.000 2.493 238 S HA -0.152 4.318 4.470 0.001 0.000 0.243 238 S C 1.646 176.221 174.600 -0.040 0.000 0.991 238 S CA 1.524 59.703 58.200 -0.035 0.000 0.957 238 S CB -0.137 63.008 63.200 -0.091 0.000 0.756 238 S HN 0.380 nan 8.310 nan 0.000 0.521 239 M N 2.143 121.721 119.600 -0.036 0.000 2.502 239 M HA 0.095 4.576 4.480 0.001 0.000 0.243 239 M C 2.161 178.463 176.300 0.002 0.000 1.130 239 M CA 1.236 56.505 55.300 -0.051 0.000 1.055 239 M CB -1.428 31.115 32.600 -0.094 0.000 1.457 239 M HN 0.704 nan 8.290 nan 0.000 0.488 240 T N -1.716 112.884 114.554 0.075 0.000 2.942 240 T HA -0.046 4.304 4.350 0.001 0.000 0.265 240 T C 2.014 176.822 174.700 0.180 0.000 1.062 240 T CA 1.432 63.598 62.100 0.110 0.000 1.139 240 T CB -0.414 68.575 68.868 0.202 0.000 0.883 240 T HN 0.396 nan 8.240 nan 0.000 0.468 241 S N 1.393 117.247 115.700 0.257 0.000 2.338 241 S HA -0.169 4.301 4.470 0.001 0.000 0.218 241 S C 2.289 176.965 174.600 0.127 0.000 1.032 241 S CA 0.944 59.308 58.200 0.275 0.000 0.999 241 S CB -0.773 62.535 63.200 0.180 0.000 0.905 241 S HN 0.554 nan 8.310 nan 0.000 0.439 242 Q N 1.729 121.562 119.800 0.056 0.000 2.020 242 Q HA 0.081 4.422 4.340 0.001 0.000 0.198 242 Q C 1.387 177.402 176.000 0.025 0.000 0.974 242 Q CA 1.157 56.972 55.803 0.020 0.000 0.829 242 Q CB -0.703 28.023 28.738 -0.018 0.000 0.894 242 Q HN 0.838 nan 8.270 nan 0.000 0.433 243 G N 1.422 110.231 108.800 0.015 0.000 2.246 243 G HA2 -0.264 3.696 3.960 0.001 0.000 0.273 243 G HA3 -0.264 3.696 3.960 0.001 0.000 0.273 243 G C 0.311 175.217 174.900 0.010 0.000 1.055 243 G CA 0.819 45.926 45.100 0.013 0.000 0.851 243 G HN 0.443 nan 8.290 nan 0.000 0.500 244 K N -1.498 118.903 120.400 0.001 0.000 2.558 244 K HA 0.430 4.751 4.320 0.001 0.000 0.215 244 K C 1.517 178.171 176.600 0.090 0.000 1.298 244 K CA 0.307 56.609 56.287 0.026 0.000 1.008 244 K CB 1.512 33.996 32.500 -0.027 0.000 1.073 244 K HN 1.210 nan 8.250 nan 0.000 0.606 245 G N 1.401 110.222 108.800 0.034 0.000 2.273 245 G HA2 -0.122 3.839 3.960 0.001 0.000 0.162 245 G HA3 -0.122 3.839 3.960 0.001 0.000 0.162 245 G C -0.205 174.676 174.900 -0.031 0.000 1.006 245 G CA -0.590 44.540 45.100 0.051 0.000 0.704 245 G HN 0.012 nan 8.290 nan 0.000 0.487 246 L N 1.697 122.886 121.223 -0.057 0.000 2.334 246 L HA 0.747 5.087 4.340 0.001 0.000 0.275 246 L C 0.626 177.429 176.870 -0.112 0.000 1.036 246 L CA -0.701 54.081 54.840 -0.097 0.000 0.807 246 L CB 1.896 43.901 42.059 -0.090 0.000 1.231 246 L HN 0.213 nan 8.230 nan 0.000 0.438 247 S N 1.978 117.588 115.700 -0.149 0.000 2.525 247 S HA 0.395 4.865 4.470 0.001 0.000 0.290 247 S C -0.530 173.997 174.600 -0.122 0.000 1.152 247 S CA -0.621 57.487 58.200 -0.153 0.000 1.072 247 S CB 1.121 64.187 63.200 -0.224 0.000 1.027 247 S HN 0.643 nan 8.310 nan 0.000 0.500 248 Q N 3.493 123.234 119.800 -0.099 0.000 2.965 248 Q HA 0.286 4.626 4.340 0.001 0.000 0.288 248 Q C 0.753 176.698 176.000 -0.091 0.000 0.974 248 Q CA -0.514 55.236 55.803 -0.088 0.000 0.849 248 Q CB 0.912 29.606 28.738 -0.073 0.000 1.280 248 Q HN 0.914 nan 8.270 nan 0.000 0.441 249 G N 0.733 109.475 108.800 -0.097 0.000 3.061 249 G HA2 -0.138 3.823 3.960 0.001 0.000 0.208 249 G HA3 -0.138 3.823 3.960 0.001 0.000 0.208 249 G C 1.221 176.078 174.900 -0.072 0.000 1.175 249 G CA 0.664 45.713 45.100 -0.085 0.000 0.812 249 G HN 0.501 nan 8.290 nan 0.000 0.523 250 S N -1.189 114.464 115.700 -0.077 0.000 2.470 250 S HA 0.323 4.794 4.470 0.001 0.000 0.222 250 S C 2.083 176.632 174.600 -0.086 0.000 1.024 250 S CA 1.143 59.304 58.200 -0.065 0.000 0.931 250 S CB -0.031 63.137 63.200 -0.054 0.000 0.791 250 S HN 1.316 nan 8.310 nan 0.000 0.513 251 G N 0.607 109.330 108.800 -0.129 0.000 2.189 251 G HA2 -0.248 3.713 3.960 0.001 0.000 0.267 251 G HA3 -0.248 3.713 3.960 0.001 0.000 0.267 251 G C 0.107 174.872 174.900 -0.226 0.000 0.975 251 G CA 0.378 45.372 45.100 -0.176 0.000 0.644 251 G HN 0.804 nan 8.290 nan 0.000 0.537 252 V N 0.606 120.379 119.914 -0.236 0.000 2.481 252 V HA 0.838 4.958 4.120 0.001 0.000 0.286 252 V C 0.692 176.465 176.094 -0.536 0.000 1.042 252 V CA 0.112 62.186 62.300 -0.376 0.000 0.928 252 V CB 1.396 33.038 31.823 -0.301 0.000 0.986 252 V HN 1.072 nan 8.190 nan 0.000 0.462 253 A N 3.708 126.023 122.820 -0.841 0.000 2.464 253 A HA 1.021 5.341 4.320 0.001 0.000 0.268 253 A C -1.472 175.434 177.584 -1.130 0.000 1.244 253 A CA -0.518 50.980 52.037 -0.898 0.000 0.871 253 A CB 1.524 19.787 19.000 -1.228 0.000 1.400 253 A HN 0.584 nan 8.150 nan 0.000 0.455 254 F N 0.175 120.003 119.950 -0.202 0.000 2.588 254 F HA 0.357 4.884 4.527 0.001 0.000 0.314 254 F C -0.564 175.432 175.800 0.326 0.000 1.134 254 F CA -0.853 57.203 58.000 0.094 0.000 0.961 254 F CB 1.888 40.911 39.000 0.039 0.000 1.239 254 F HN 0.711 nan 8.300 nan 0.000 0.448 255 D N 0.198 120.905 120.400 0.512 0.000 2.377 255 D HA 0.109 4.749 4.640 0.001 0.000 0.245 255 D C 0.407 176.868 176.300 0.270 0.000 1.196 255 D CA -0.319 53.863 54.000 0.304 0.000 0.962 255 D CB 0.510 41.248 40.800 -0.103 0.000 1.127 255 D HN 0.579 nan 8.370 nan 0.000 0.471 256 N N -0.693 118.127 118.700 0.201 0.000 2.443 256 N HA -0.125 4.615 4.740 0.001 0.000 0.184 256 N C 0.511 176.107 175.510 0.143 0.000 1.037 256 N CA 0.623 53.760 53.050 0.146 0.000 0.896 256 N CB 0.045 38.598 38.487 0.109 0.000 0.959 256 N HN 0.482 nan 8.380 nan 0.000 0.442 257 E N 0.690 121.013 120.200 0.206 0.000 2.403 257 E HA 0.040 4.390 4.350 0.001 0.000 0.188 257 E C -0.110 176.616 176.600 0.211 0.000 1.056 257 E CA 0.065 56.620 56.400 0.258 0.000 0.892 257 E CB 0.357 30.299 29.700 0.403 0.000 1.049 257 E HN 0.166 nan 8.360 nan 0.000 0.465 258 K N -0.097 120.410 120.400 0.179 0.000 3.209 258 K HA -0.178 4.143 4.320 0.001 0.000 0.289 258 K C -0.495 176.213 176.600 0.180 0.000 1.191 258 K CA 0.671 57.010 56.287 0.086 0.000 0.851 258 K CB -1.823 30.616 32.500 -0.102 0.000 1.242 258 K HN 0.112 nan 8.250 nan 0.000 0.480 259 F N 0.927 121.046 119.950 0.281 0.000 2.384 259 F HA 0.407 4.935 4.527 0.001 0.000 0.338 259 F C 1.164 177.124 175.800 0.266 0.000 1.103 259 F CA -0.362 57.835 58.000 0.329 0.000 1.157 259 F CB 0.902 40.065 39.000 0.271 0.000 1.167 259 F HN 0.040 nan 8.300 nan 0.000 0.529 260 A N 3.515 126.427 122.820 0.152 0.000 2.309 260 A HA 0.593 4.914 4.320 0.001 0.000 0.298 260 A C -1.176 176.240 177.584 -0.280 0.000 1.165 260 A CA -0.367 51.475 52.037 -0.324 0.000 0.821 260 A CB -0.054 18.663 19.000 -0.471 0.000 1.102 260 A HN 0.740 nan 8.150 nan 0.000 0.500 261 Y N 0.736 120.810 120.300 -0.376 0.000 2.659 261 Y HA 0.704 5.255 4.550 0.001 0.000 0.333 261 Y C -0.300 175.460 175.900 -0.233 0.000 1.064 261 Y CA -1.903 56.059 58.100 -0.231 0.000 1.141 261 Y CB 1.212 39.655 38.460 -0.029 0.000 1.316 261 Y HN 0.481 nan 8.280 nan 0.000 0.509 262 N N 2.028 120.735 118.700 0.010 0.000 2.558 262 N HA 0.229 4.970 4.740 0.001 0.000 0.242 262 N C -0.793 174.655 175.510 -0.103 0.000 0.979 262 N CA -0.621 52.356 53.050 -0.122 0.000 0.931 262 N CB 0.605 39.029 38.487 -0.105 0.000 1.122 262 N HN 0.858 nan 8.380 nan 0.000 0.508 263 I N 0.460 120.894 120.570 -0.227 0.000 3.555 263 I HA 0.282 4.453 4.170 0.001 0.000 0.343 263 I C 0.504 176.411 176.117 -0.351 0.000 1.426 263 I CA -0.807 60.342 61.300 -0.251 0.000 1.157 263 I CB -0.383 37.453 38.000 -0.274 0.000 1.526 263 I HN 0.252 nan 8.210 nan 0.000 0.461 264 N N 3.805 122.319 118.700 -0.311 0.000 2.357 264 N HA -0.083 4.657 4.740 0.001 0.000 0.257 264 N C 0.164 175.328 175.510 -0.576 0.000 1.250 264 N CA 0.652 53.503 53.050 -0.331 0.000 0.862 264 N CB 0.515 38.867 38.487 -0.225 0.000 1.066 264 N HN 0.796 nan 8.380 nan 0.000 0.468 265 N N 1.942 120.335 118.700 -0.513 0.000 2.282 265 N HA 0.034 4.775 4.740 0.001 0.000 0.240 265 N C -0.773 174.591 175.510 -0.244 0.000 1.182 265 N CA -0.632 51.984 53.050 -0.723 0.000 0.874 265 N CB 0.168 38.453 38.487 -0.336 0.000 1.126 265 N HN 0.345 nan 8.380 nan 0.000 0.516 266 N N 1.437 120.061 118.700 -0.127 0.000 2.458 266 N HA 0.201 4.941 4.740 0.001 0.000 0.258 266 N C 0.654 176.303 175.510 0.231 0.000 1.219 266 N CA 1.225 54.313 53.050 0.063 0.000 0.902 266 N CB 1.471 39.983 38.487 0.041 0.000 1.076 266 N HN 0.583 nan 8.380 nan 0.000 0.455 267 G N 0.495 109.468 108.800 0.288 0.000 2.373 267 G HA2 0.071 4.031 3.960 0.001 0.000 0.250 267 G HA3 0.071 4.031 3.960 0.001 0.000 0.250 267 G C -1.700 173.326 174.900 0.209 0.000 1.304 267 G CA -0.677 44.601 45.100 0.297 0.000 0.948 267 G HN 0.847 nan 8.290 nan 0.000 0.474 268 H N -1.255 117.828 119.070 0.023 0.000 2.981 268 H HA 0.744 5.300 4.556 0.001 0.000 0.327 268 H C -1.395 173.786 175.328 -0.244 0.000 1.342 268 H CA -0.703 55.264 56.048 -0.134 0.000 1.123 268 H CB 1.598 31.290 29.762 -0.118 0.000 1.851 268 H HN 1.026 nan 8.280 nan 0.000 0.531 269 M N 2.465 121.972 119.600 -0.154 0.000 2.433 269 M HA 0.499 4.979 4.480 0.001 0.000 0.290 269 M C -2.232 174.036 176.300 -0.053 0.000 1.173 269 M CA -1.048 54.161 55.300 -0.153 0.000 0.905 269 M CB 3.038 35.516 32.600 -0.204 0.000 1.692 269 M HN 0.659 nan 8.290 nan 0.000 0.462 270 L N 4.187 125.439 121.223 0.047 0.000 2.409 270 L HA 0.690 5.030 4.340 0.001 0.000 0.272 270 L C -1.626 175.254 176.870 0.017 0.000 0.980 270 L CA -0.273 54.652 54.840 0.141 0.000 0.826 270 L CB 1.921 44.151 42.059 0.284 0.000 1.268 270 L HN 0.927 nan 8.230 nan 0.000 0.407 271 R N 4.690 125.198 120.500 0.014 0.000 2.561 271 R HA 0.721 5.061 4.340 0.001 0.000 0.297 271 R C -1.752 174.503 176.300 -0.074 0.000 0.969 271 R CA -0.662 55.401 56.100 -0.062 0.000 0.879 271 R CB 1.605 31.870 30.300 -0.057 0.000 1.178 271 R HN 0.754 nan 8.270 nan 0.000 0.445 272 I N 4.897 125.409 120.570 -0.097 0.000 2.447 272 I HA 0.382 4.552 4.170 0.001 0.000 0.287 272 I C -0.915 175.082 176.117 -0.200 0.000 1.023 272 I CA -0.305 60.907 61.300 -0.147 0.000 1.083 272 I CB 1.869 39.859 38.000 -0.016 0.000 1.245 272 I HN 0.419 nan 8.210 nan 0.000 0.434 273 L N 5.516 126.541 121.223 -0.329 0.000 2.401 273 L HA 0.624 4.964 4.340 0.001 0.000 0.266 273 L C -1.748 175.016 176.870 -0.177 0.000 0.991 273 L CA -0.485 54.207 54.840 -0.246 0.000 0.818 273 L CB 2.363 44.219 42.059 -0.337 0.000 1.321 273 L HN 0.575 nan 8.230 nan 0.000 0.413 274 D N 2.309 122.746 120.400 0.063 0.000 2.891 274 D HA 0.416 5.056 4.640 0.001 0.000 0.224 274 D C -1.334 175.138 176.300 0.286 0.000 1.321 274 D CA -0.262 53.876 54.000 0.230 0.000 0.929 274 D CB 1.028 42.056 40.800 0.381 0.000 1.551 274 D HN 0.586 nan 8.370 nan 0.000 0.574 275 H N 1.448 120.551 119.070 0.055 0.000 3.008 275 H HA 0.879 5.436 4.556 0.001 0.000 0.354 275 H C -0.749 174.302 175.328 -0.461 0.000 1.252 275 H CA -0.976 54.956 56.048 -0.194 0.000 1.117 275 H CB 1.634 31.349 29.762 -0.079 0.000 1.857 275 H HN 0.589 nan 8.280 nan 0.000 0.547 276 G N -0.760 107.367 108.800 -1.122 0.000 2.342 276 G HA2 0.591 4.551 3.960 0.001 0.000 0.297 276 G HA3 0.591 4.551 3.960 0.001 0.000 0.297 276 G C -2.040 172.324 174.900 -0.895 0.000 1.313 276 G CA -0.255 44.147 45.100 -1.164 0.000 0.830 276 G HN 0.928 nan 8.290 nan 0.000 0.506 277 A N -0.125 122.344 122.820 -0.585 0.000 2.408 277 A HA 0.832 5.153 4.320 0.001 0.000 0.295 277 A C -0.544 177.088 177.584 0.080 0.000 1.040 277 A CA -0.415 51.585 52.037 -0.062 0.000 0.707 277 A CB 0.860 20.014 19.000 0.258 0.000 1.235 277 A HN 1.913 nan 8.150 nan 0.000 0.418 278 I N -1.188 119.484 120.570 0.171 0.000 2.865 278 I HA 0.805 4.976 4.170 0.001 0.000 0.302 278 I C -0.646 175.561 176.117 0.151 0.000 1.140 278 I CA -0.665 60.730 61.300 0.159 0.000 1.021 278 I CB 2.494 40.579 38.000 0.141 0.000 1.233 278 I HN 0.316 nan 8.210 nan 0.000 0.427 279 S N 5.476 121.259 115.700 0.139 0.000 2.454 279 S HA 0.610 5.081 4.470 0.001 0.000 0.306 279 S C -0.349 174.318 174.600 0.112 0.000 1.100 279 S CA -0.680 57.601 58.200 0.135 0.000 1.087 279 S CB 1.466 64.742 63.200 0.128 0.000 1.019 279 S HN 0.603 nan 8.310 nan 0.000 0.480 280 M N 3.610 123.286 119.600 0.127 0.000 2.325 280 M HA 0.442 4.922 4.480 0.001 0.000 0.305 280 M C 0.604 176.981 176.300 0.128 0.000 1.047 280 M CA -0.094 55.260 55.300 0.090 0.000 0.981 280 M CB 0.461 33.076 32.600 0.026 0.000 1.307 280 M HN 1.028 nan 8.290 nan 0.000 0.418 281 G N 1.153 110.014 108.800 0.102 0.000 2.512 281 G HA2 -0.178 3.783 3.960 0.001 0.000 0.210 281 G HA3 -0.178 3.783 3.960 0.001 0.000 0.210 281 G C -0.285 174.666 174.900 0.085 0.000 1.295 281 G CA -0.416 44.744 45.100 0.100 0.000 0.934 281 G HN 0.540 nan 8.290 nan 0.000 0.554 282 D N 0.387 120.822 120.400 0.058 0.000 2.355 282 D HA 0.048 4.689 4.640 0.001 0.000 0.206 282 D C 1.739 177.996 176.300 -0.071 0.000 1.010 282 D CA 0.485 54.487 54.000 0.003 0.000 0.875 282 D CB 0.068 40.861 40.800 -0.012 0.000 0.966 282 D HN 0.319 nan 8.370 nan 0.000 0.512 283 N N -0.447 118.194 118.700 -0.098 0.000 2.236 283 N HA 0.026 4.766 4.740 0.001 0.000 0.196 283 N C -0.380 174.785 175.510 -0.573 0.000 1.114 283 N CA 0.113 52.915 53.050 -0.412 0.000 0.859 283 N CB 0.763 38.959 38.487 -0.484 0.000 0.982 283 N HN 0.170 nan 8.380 nan 0.000 0.493 284 W N 0.501 121.744 121.300 -0.096 0.000 2.915 284 W HA 0.410 5.070 4.660 0.001 0.000 0.337 284 W C -0.850 175.661 176.519 -0.013 0.000 1.102 284 W CA -0.572 56.755 57.345 -0.030 0.000 1.224 284 W CB 1.541 31.020 29.460 0.030 0.000 1.416 284 W HN -0.269 nan 8.180 nan 0.000 0.503 285 D N 2.449 123.030 120.400 0.302 0.000 2.732 285 D HA 0.631 5.271 4.640 0.001 0.000 0.229 285 D C -1.192 175.226 176.300 0.198 0.000 1.152 285 D CA -0.597 53.515 54.000 0.186 0.000 0.854 285 D CB 2.132 42.988 40.800 0.094 0.000 1.590 285 D HN 0.384 nan 8.370 nan 0.000 0.468 286 M N 2.484 122.175 119.600 0.152 0.000 2.325 286 M HA 0.395 4.876 4.480 0.001 0.000 0.285 286 M C -1.906 174.482 176.300 0.146 0.000 1.119 286 M CA -0.452 54.937 55.300 0.149 0.000 0.959 286 M CB 1.684 34.376 32.600 0.153 0.000 1.737 286 M HN 0.299 nan 8.290 nan 0.000 0.486 287 M N 4.537 124.196 119.600 0.099 0.000 2.537 287 M HA 0.606 5.086 4.480 0.001 0.000 0.324 287 M C -1.413 174.983 176.300 0.159 0.000 1.187 287 M CA -0.758 54.561 55.300 0.032 0.000 0.993 287 M CB 1.794 34.362 32.600 -0.054 0.000 1.666 287 M HN 0.690 nan 8.290 nan 0.000 0.461 288 Y N -0.920 119.432 120.300 0.087 0.000 2.581 288 Y HA 0.837 5.387 4.550 0.001 0.000 0.337 288 Y C -1.864 174.135 175.900 0.165 0.000 1.108 288 Y CA -1.321 56.846 58.100 0.111 0.000 1.033 288 Y CB 1.143 39.644 38.460 0.068 0.000 1.318 288 Y HN 0.493 nan 8.280 nan 0.000 0.459 289 V N 1.461 121.540 119.914 0.276 0.000 2.932 289 V HA 0.973 5.094 4.120 0.001 0.000 0.307 289 V C -0.903 175.335 176.094 0.240 0.000 1.147 289 V CA -0.076 62.357 62.300 0.221 0.000 0.951 289 V CB 2.080 33.986 31.823 0.139 0.000 1.031 289 V HN 1.478 nan 8.190 nan 0.000 0.426 290 G N 5.270 114.185 108.800 0.191 0.000 2.732 290 G HA2 0.712 4.673 3.960 0.001 0.000 0.295 290 G HA3 0.712 4.673 3.960 0.001 0.000 0.295 290 G C -1.415 173.517 174.900 0.054 0.000 1.456 290 G CA -0.484 44.717 45.100 0.167 0.000 1.050 290 G HN 0.972 nan 8.290 nan 0.000 0.525 291 M N 2.287 121.870 119.600 -0.028 0.000 2.470 291 M HA 0.668 5.149 4.480 0.001 0.000 0.285 291 M C -2.455 173.661 176.300 -0.306 0.000 1.213 291 M CA -1.059 54.116 55.300 -0.208 0.000 0.901 291 M CB 2.888 35.230 32.600 -0.429 0.000 1.718 291 M HN 0.596 nan 8.290 nan 0.000 0.469 292 Y N 2.792 122.780 120.300 -0.520 0.000 2.354 292 Y HA 0.531 5.081 4.550 0.001 0.000 0.330 292 Y C -1.710 173.897 175.900 -0.488 0.000 1.011 292 Y CA -0.281 57.346 58.100 -0.788 0.000 1.099 292 Y CB 1.556 39.390 38.460 -1.042 0.000 1.179 292 Y HN 0.725 nan 8.280 nan 0.000 0.442 293 Q N 5.091 124.280 119.800 -1.019 0.000 2.321 293 Q HA 0.339 4.680 4.340 0.001 0.000 0.270 293 Q C -2.124 173.466 176.000 -0.684 0.000 1.032 293 Q CA -0.782 54.647 55.803 -0.624 0.000 0.784 293 Q CB 1.603 30.209 28.738 -0.221 0.000 1.264 293 Q HN 0.788 nan 8.270 nan 0.000 0.448 294 D N 4.625 124.703 120.400 -0.537 0.000 2.471 294 D HA 0.364 5.005 4.640 0.001 0.000 0.245 294 D C -1.110 175.007 176.300 -0.304 0.000 1.116 294 D CA -0.332 53.439 54.000 -0.381 0.000 0.853 294 D CB 0.893 41.542 40.800 -0.252 0.000 1.123 294 D HN 0.521 nan 8.370 nan 0.000 0.540 295 I N 3.676 124.018 120.570 -0.381 0.000 2.330 295 I HA 0.321 4.492 4.170 0.001 0.000 0.289 295 I C -0.247 175.492 176.117 -0.629 0.000 1.001 295 I CA -0.778 60.162 61.300 -0.601 0.000 1.193 295 I CB 1.365 38.889 38.000 -0.793 0.000 1.345 295 I HN 0.370 nan 8.210 nan 0.000 0.461 296 N N 6.661 124.957 118.700 -0.673 0.000 2.479 296 N HA 0.347 5.087 4.740 0.001 0.000 0.261 296 N C -1.332 173.964 175.510 -0.358 0.000 0.979 296 N CA -0.576 52.194 53.050 -0.467 0.000 0.930 296 N CB 1.296 39.487 38.487 -0.493 0.000 1.172 296 N HN 0.368 nan 8.380 nan 0.000 0.499 297 W N 1.677 122.891 121.300 -0.143 0.000 2.647 297 W HA 0.301 4.962 4.660 0.001 0.000 0.353 297 W C 0.704 177.186 176.519 -0.061 0.000 1.080 297 W CA -0.609 56.678 57.345 -0.096 0.000 1.208 297 W CB 1.195 30.613 29.460 -0.070 0.000 1.396 297 W HN 0.531 nan 8.180 nan 0.000 0.573 298 D N 0.623 121.166 120.400 0.238 0.000 2.218 298 D HA -0.175 4.466 4.640 0.001 0.000 0.204 298 D C 1.292 177.637 176.300 0.074 0.000 0.976 298 D CA 1.421 55.490 54.000 0.114 0.000 0.853 298 D CB -0.171 40.674 40.800 0.075 0.000 0.939 298 D HN 0.314 nan 8.370 nan 0.000 0.481 299 N N -0.061 118.681 118.700 0.071 0.000 2.322 299 N HA -0.034 4.706 4.740 0.001 0.000 0.216 299 N C -0.363 175.172 175.510 0.041 0.000 1.144 299 N CA 0.053 53.116 53.050 0.022 0.000 0.830 299 N CB 0.276 38.735 38.487 -0.046 0.000 1.034 299 N HN -0.206 nan 8.380 nan 0.000 0.484 300 D N -1.462 118.981 120.400 0.072 0.000 3.070 300 D HA -0.214 4.426 4.640 0.001 0.000 0.220 300 D C -0.052 176.258 176.300 0.018 0.000 1.176 300 D CA 1.011 55.028 54.000 0.028 0.000 0.924 300 D CB -1.320 39.468 40.800 -0.020 0.000 1.124 300 D HN 0.421 nan 8.370 nan 0.000 0.411 301 N N -0.343 118.430 118.700 0.123 0.000 2.251 301 N HA 0.251 4.991 4.740 0.001 0.000 0.217 301 N C 0.886 176.535 175.510 0.232 0.000 1.124 301 N CA 0.654 53.777 53.050 0.121 0.000 0.843 301 N CB 0.094 38.656 38.487 0.126 0.000 1.024 301 N HN 0.313 nan 8.380 nan 0.000 0.501 302 G N -0.775 108.109 108.800 0.140 0.000 2.479 302 G HA2 0.354 4.314 3.960 0.001 0.000 0.275 302 G HA3 0.354 4.314 3.960 0.001 0.000 0.275 302 G C -0.405 174.410 174.900 -0.142 0.000 1.421 302 G CA 0.196 45.214 45.100 -0.137 0.000 1.059 302 G HN 0.300 nan 8.290 nan 0.000 0.535 303 T N -2.759 111.680 114.554 -0.190 0.000 2.853 303 T HA 0.590 4.941 4.350 0.001 0.000 0.311 303 T C -1.086 173.559 174.700 -0.092 0.000 1.307 303 T CA -0.902 61.146 62.100 -0.087 0.000 1.019 303 T CB 2.287 71.163 68.868 0.014 0.000 1.264 303 T HN 0.484 nan 8.240 nan 0.000 0.497 304 K N 0.834 121.234 120.400 0.000 0.000 2.535 304 K HA 0.465 4.786 4.320 0.001 0.000 0.253 304 K C -1.823 174.837 176.600 0.099 0.000 0.953 304 K CA -0.660 55.611 56.287 -0.027 0.000 0.863 304 K CB 1.265 33.816 32.500 0.085 0.000 1.111 304 K HN 0.632 nan 8.250 nan 0.000 0.431 305 W N 5.190 126.303 121.300 -0.311 0.000 2.606 305 W HA 0.469 5.129 4.660 0.001 0.000 0.332 305 W C -1.774 174.536 176.519 -0.350 0.000 1.052 305 W CA -1.254 55.971 57.345 -0.199 0.000 1.223 305 W CB 0.815 30.154 29.460 -0.201 0.000 1.383 305 W HN 0.514 nan 8.180 nan 0.000 0.524 306 W N 4.352 125.687 121.300 0.058 0.000 2.839 306 W HA 0.521 5.181 4.660 0.001 0.000 0.334 306 W C -0.496 175.928 176.519 -0.158 0.000 1.064 306 W CA -0.443 56.881 57.345 -0.034 0.000 1.236 306 W CB 2.201 31.778 29.460 0.194 0.000 1.405 306 W HN 0.283 nan 8.180 nan 0.000 0.478 307 T N 0.462 115.033 114.554 0.027 0.000 2.900 307 T HA 0.804 5.154 4.350 0.001 0.000 0.303 307 T C -0.811 174.031 174.700 0.237 0.000 1.142 307 T CA -0.986 61.177 62.100 0.106 0.000 1.007 307 T CB 1.542 70.340 68.868 -0.117 0.000 1.156 307 T HN 0.681 nan 8.240 nan 0.000 0.490 308 V N -2.263 117.850 119.914 0.331 0.000 3.077 308 V HA 1.036 5.156 4.120 0.001 0.000 0.299 308 V C -0.392 175.805 176.094 0.171 0.000 1.276 308 V CA -0.337 62.122 62.300 0.266 0.000 0.993 308 V CB 1.377 33.329 31.823 0.215 0.000 1.076 308 V HN 1.627 nan 8.190 nan 0.000 0.434 309 G N 2.268 111.149 108.800 0.135 0.000 2.523 309 G HA2 0.811 4.772 3.960 0.001 0.000 0.291 309 G HA3 0.811 4.772 3.960 0.001 0.000 0.291 309 G C -1.559 173.406 174.900 0.108 0.000 1.450 309 G CA -0.109 44.954 45.100 -0.061 0.000 0.790 309 G HN 2.042 nan 8.290 nan 0.000 0.496 310 I N -2.517 118.096 120.570 0.072 0.000 2.827 310 I HA 0.873 5.044 4.170 0.001 0.000 0.298 310 I C -1.064 175.128 176.117 0.124 0.000 1.235 310 I CA -1.420 59.961 61.300 0.136 0.000 1.021 310 I CB 2.758 40.820 38.000 0.103 0.000 1.259 310 I HN 0.555 nan 8.210 nan 0.000 0.427 311 R N 5.297 125.883 120.500 0.143 0.000 2.487 311 R HA 0.533 4.873 4.340 0.001 0.000 0.288 311 R C -2.921 173.460 176.300 0.135 0.000 1.394 311 R CA -1.401 54.778 56.100 0.132 0.000 1.155 311 R CB 1.636 32.009 30.300 0.122 0.000 1.156 311 R HN 0.483 nan 8.270 nan 0.000 0.553 312 P HA 0.224 nan 4.420 nan 0.000 0.294 312 P C -1.168 176.297 177.300 0.274 0.000 1.294 312 P CA -0.572 62.667 63.100 0.232 0.000 0.827 312 P CB 1.769 33.600 31.700 0.217 0.000 0.992 313 M N 4.847 124.608 119.600 0.268 0.000 2.311 313 M HA 0.399 4.879 4.480 0.001 0.000 0.325 313 M C -1.936 174.374 176.300 0.017 0.000 1.061 313 M CA -1.063 54.315 55.300 0.129 0.000 0.957 313 M CB 1.846 34.472 32.600 0.043 0.000 1.646 313 M HN 0.332 nan 8.290 nan 0.000 0.434 314 Y N 5.117 125.175 120.300 -0.403 0.000 2.341 314 Y HA 0.455 5.005 4.550 0.001 0.000 0.338 314 Y C -1.056 174.388 175.900 -0.760 0.000 0.965 314 Y CA -0.721 56.774 58.100 -1.007 0.000 1.108 314 Y CB 1.175 38.743 38.460 -1.486 0.000 1.180 314 Y HN 0.550 nan 8.280 nan 0.000 0.458 315 K N 5.414 124.997 120.400 -1.362 0.000 2.299 315 K HA 0.137 4.457 4.320 0.001 0.000 0.268 315 K C -0.370 175.695 176.600 -0.892 0.000 1.075 315 K CA -0.505 55.258 56.287 -0.872 0.000 0.936 315 K CB 0.574 32.793 32.500 -0.468 0.000 1.228 315 K HN 0.805 nan 8.250 nan 0.000 0.454 316 W N 2.111 123.145 121.300 -0.445 0.000 2.374 316 W HA -0.084 4.576 4.660 0.001 0.000 0.288 316 W C 0.598 177.004 176.519 -0.189 0.000 1.218 316 W CA 0.463 57.660 57.345 -0.246 0.000 1.245 316 W CB 0.243 29.630 29.460 -0.122 0.000 1.126 316 W HN 0.389 nan 8.180 nan 0.000 0.545 317 T N -1.066 113.519 114.554 0.051 0.000 2.816 317 T HA 0.151 4.501 4.350 0.001 0.000 0.299 317 T C -2.118 172.566 174.700 -0.026 0.000 1.230 317 T CA -0.989 61.123 62.100 0.020 0.000 1.007 317 T CB 1.846 70.745 68.868 0.053 0.000 1.289 317 T HN -0.443 nan 8.240 nan 0.000 0.508 318 P HA 0.160 nan 4.420 nan 0.000 0.242 318 P C 0.741 178.045 177.300 0.006 0.000 1.197 318 P CA 0.711 63.803 63.100 -0.013 0.000 0.765 318 P CB -0.246 31.456 31.700 0.003 0.000 0.936 319 I N -6.714 113.868 120.570 0.020 0.000 4.390 319 I HA 0.424 4.595 4.170 0.001 0.000 0.334 319 I C 0.134 176.246 176.117 -0.007 0.000 1.379 319 I CA -0.312 61.016 61.300 0.047 0.000 1.197 319 I CB 0.340 38.408 38.000 0.113 0.000 1.396 319 I HN -0.253 nan 8.210 nan 0.000 0.511 320 M N 2.700 122.256 119.600 -0.074 0.000 2.327 320 M HA 0.633 5.113 4.480 0.001 0.000 0.298 320 M C -1.093 175.172 176.300 -0.059 0.000 1.065 320 M CA -0.206 54.949 55.300 -0.243 0.000 0.916 320 M CB 2.129 34.556 32.600 -0.288 0.000 1.630 320 M HN 0.386 nan 8.290 nan 0.000 0.442 321 S N 1.928 117.576 115.700 -0.086 0.000 2.705 321 S HA 0.738 5.208 4.470 0.001 0.000 0.280 321 S C -1.021 173.653 174.600 0.124 0.000 1.174 321 S CA -0.758 57.482 58.200 0.067 0.000 0.823 321 S CB 2.301 65.462 63.200 -0.065 0.000 1.162 321 S HN 0.594 nan 8.310 nan 0.000 0.487 322 T N 1.277 115.938 114.554 0.178 0.000 2.847 322 T HA 0.630 4.980 4.350 0.001 0.000 0.291 322 T C -0.898 173.881 174.700 0.132 0.000 0.998 322 T CA -0.418 61.807 62.100 0.208 0.000 0.967 322 T CB 1.123 70.222 68.868 0.386 0.000 0.954 322 T HN 0.603 nan 8.240 nan 0.000 0.441 323 V N 4.774 124.765 119.914 0.128 0.000 2.630 323 V HA 0.718 4.839 4.120 0.001 0.000 0.305 323 V C -0.077 176.113 176.094 0.160 0.000 1.046 323 V CA -0.932 61.446 62.300 0.130 0.000 0.934 323 V CB 1.842 33.733 31.823 0.113 0.000 1.003 323 V HN 0.909 nan 8.190 nan 0.000 0.451 324 M N 3.272 122.971 119.600 0.165 0.000 2.433 324 M HA 0.659 5.139 4.480 0.001 0.000 0.290 324 M C -1.480 174.913 176.300 0.155 0.000 1.173 324 M CA -0.336 55.065 55.300 0.168 0.000 0.905 324 M CB 2.537 35.237 32.600 0.165 0.000 1.692 324 M HN 0.854 nan 8.290 nan 0.000 0.462 325 E N 4.233 124.527 120.200 0.157 0.000 2.272 325 E HA 0.650 5.000 4.350 0.001 0.000 0.269 325 E C -2.048 174.618 176.600 0.110 0.000 0.877 325 E CA -0.632 55.851 56.400 0.138 0.000 0.755 325 E CB 2.139 31.941 29.700 0.169 0.000 1.192 325 E HN 0.795 nan 8.360 nan 0.000 0.422 326 I N 3.097 123.689 120.570 0.036 0.000 2.499 326 I HA 0.565 4.736 4.170 0.001 0.000 0.288 326 I C -0.050 175.954 176.117 -0.189 0.000 1.048 326 I CA -0.580 60.719 61.300 -0.002 0.000 1.062 326 I CB 2.216 40.222 38.000 0.010 0.000 1.238 326 I HN 0.578 nan 8.210 nan 0.000 0.426 327 G N 4.237 112.885 108.800 -0.255 0.000 2.612 327 G HA2 0.646 4.606 3.960 0.001 0.000 0.298 327 G HA3 0.646 4.606 3.960 0.001 0.000 0.298 327 G C -2.394 172.484 174.900 -0.036 0.000 1.336 327 G CA -0.497 44.183 45.100 -0.700 0.000 0.953 327 G HN 0.389 nan 8.290 nan 0.000 0.482 328 Y N 0.708 120.973 120.300 -0.058 0.000 2.470 328 Y HA 0.546 5.096 4.550 0.001 0.000 0.341 328 Y C -1.180 174.910 175.900 0.317 0.000 1.021 328 Y CA -0.949 57.266 58.100 0.192 0.000 1.025 328 Y CB 2.152 40.694 38.460 0.137 0.000 1.266 328 Y HN 0.496 nan 8.280 nan 0.000 0.448 329 D N 4.167 124.342 120.400 -0.373 0.000 2.527 329 D HA 0.287 4.928 4.640 0.001 0.000 0.233 329 D C -1.522 174.517 176.300 -0.436 0.000 1.063 329 D CA -0.655 53.265 54.000 -0.133 0.000 0.880 329 D CB 2.375 43.285 40.800 0.182 0.000 1.457 329 D HN 0.559 nan 8.370 nan 0.000 0.475 330 N N 1.134 119.864 118.700 0.050 0.000 2.542 330 N HA 0.219 4.959 4.740 0.001 0.000 0.288 330 N C -2.004 173.739 175.510 0.388 0.000 1.115 330 N CA -0.266 52.875 53.050 0.151 0.000 0.924 330 N CB 1.764 40.380 38.487 0.215 0.000 1.526 330 N HN 0.069 nan 8.380 nan 0.000 0.515 331 V N 2.157 122.248 119.914 0.295 0.000 2.540 331 V HA 0.492 4.613 4.120 0.001 0.000 0.302 331 V C 0.011 176.366 176.094 0.435 0.000 1.035 331 V CA -0.821 61.681 62.300 0.336 0.000 0.873 331 V CB 1.840 33.769 31.823 0.177 0.000 0.992 331 V HN 0.620 nan 8.190 nan 0.000 0.428 332 E N 2.363 122.779 120.200 0.359 0.000 2.158 332 E HA 0.431 4.781 4.350 0.001 0.000 0.271 332 E C -0.566 176.031 176.600 -0.006 0.000 0.911 332 E CA -0.381 56.163 56.400 0.239 0.000 0.767 332 E CB 1.791 31.599 29.700 0.181 0.000 1.120 332 E HN 0.684 nan 8.360 nan 0.000 0.405 333 S N 3.185 118.612 115.700 -0.454 0.000 2.510 333 S HA -0.049 4.421 4.470 0.001 0.000 0.279 333 S C 0.990 175.321 174.600 -0.448 0.000 1.284 333 S CA 0.062 57.743 58.200 -0.865 0.000 1.059 333 S CB 1.217 63.432 63.200 -1.641 0.000 0.901 333 S HN 0.751 nan 8.310 nan 0.000 0.491 334 Q N 4.449 124.056 119.800 -0.321 0.000 2.050 334 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 334 Q C 2.187 178.061 176.000 -0.210 0.000 0.980 334 Q CA 1.633 57.321 55.803 -0.192 0.000 0.840 334 Q CB -0.150 28.512 28.738 -0.128 0.000 0.898 334 Q HN 0.843 nan 8.270 nan 0.000 0.424 335 R N -0.439 119.898 120.500 -0.273 0.000 2.091 335 R HA -0.128 4.212 4.340 0.001 0.000 0.238 335 R C 2.044 178.192 176.300 -0.254 0.000 1.136 335 R CA 2.040 57.993 56.100 -0.245 0.000 0.959 335 R CB -0.204 29.928 30.300 -0.280 0.000 0.856 335 R HN 0.454 nan 8.270 nan 0.000 0.437 336 T N -4.500 109.843 114.554 -0.352 0.000 3.010 336 T HA 0.249 4.599 4.350 0.001 0.000 0.257 336 T C 1.226 175.803 174.700 -0.205 0.000 1.020 336 T CA 0.500 62.437 62.100 -0.272 0.000 0.938 336 T CB 0.886 69.572 68.868 -0.302 0.000 1.049 336 T HN 0.425 nan 8.240 nan 0.000 0.522 337 G N 1.281 109.950 108.800 -0.218 0.000 2.220 337 G HA2 -0.256 3.705 3.960 0.001 0.000 0.269 337 G HA3 -0.256 3.705 3.960 0.001 0.000 0.269 337 G C -0.221 174.631 174.900 -0.080 0.000 0.977 337 G CA 0.367 45.397 45.100 -0.116 0.000 0.634 337 G HN 0.657 nan 8.290 nan 0.000 0.539 338 D N 0.336 120.655 120.400 -0.135 0.000 2.357 338 D HA 0.561 5.201 4.640 0.001 0.000 0.242 338 D C 0.626 177.028 176.300 0.170 0.000 1.153 338 D CA 0.455 54.468 54.000 0.021 0.000 0.918 338 D CB 0.546 41.392 40.800 0.077 0.000 1.181 338 D HN 0.282 nan 8.370 nan 0.000 0.435 339 K N 1.366 121.946 120.400 0.300 0.000 2.397 339 K HA 0.398 4.719 4.320 0.001 0.000 0.253 339 K C -1.034 175.754 176.600 0.315 0.000 0.932 339 K CA -0.917 55.586 56.287 0.360 0.000 0.795 339 K CB 1.452 34.096 32.500 0.240 0.000 1.159 339 K HN 0.297 nan 8.250 nan 0.000 0.424 340 N N 2.944 121.796 118.700 0.253 0.000 2.443 340 N HA 0.324 5.064 4.740 0.001 0.000 0.295 340 N C -1.058 174.485 175.510 0.055 0.000 1.076 340 N CA -0.458 52.597 53.050 0.009 0.000 0.919 340 N CB 1.193 39.475 38.487 -0.342 0.000 1.176 340 N HN 0.770 nan 8.380 nan 0.000 0.487 341 N N -0.049 118.683 118.700 0.054 0.000 2.927 341 N HA 0.350 5.090 4.740 0.001 0.000 0.248 341 N C -1.669 173.879 175.510 0.063 0.000 1.443 341 N CA -0.623 52.444 53.050 0.028 0.000 0.870 341 N CB 2.781 41.311 38.487 0.072 0.000 1.444 341 N HN 0.479 nan 8.380 nan 0.000 0.519 342 Q N -0.056 119.747 119.800 0.005 0.000 2.702 342 Q HA 0.289 4.629 4.340 0.001 0.000 0.289 342 Q C -2.237 173.878 176.000 0.192 0.000 0.923 342 Q CA -0.737 55.120 55.803 0.091 0.000 0.787 342 Q CB 1.925 30.731 28.738 0.114 0.000 1.476 342 Q HN 0.709 nan 8.270 nan 0.000 0.402 343 Y N -0.379 120.062 120.300 0.234 0.000 2.513 343 Y HA 0.718 5.268 4.550 0.001 0.000 0.340 343 Y C -1.873 174.150 175.900 0.205 0.000 1.055 343 Y CA -0.953 57.308 58.100 0.270 0.000 1.020 343 Y CB 1.618 40.308 38.460 0.384 0.000 1.301 343 Y HN 0.617 nan 8.280 nan 0.000 0.453 344 K N 4.058 124.725 120.400 0.444 0.000 2.318 344 K HA 0.790 5.110 4.320 0.001 0.000 0.249 344 K C -1.888 174.930 176.600 0.364 0.000 0.942 344 K CA -0.904 55.600 56.287 0.362 0.000 0.808 344 K CB 1.687 34.380 32.500 0.321 0.000 1.189 344 K HN 0.930 nan 8.250 nan 0.000 0.428 345 I N 2.528 123.333 120.570 0.393 0.000 2.500 345 I HA 0.217 4.388 4.170 0.001 0.000 0.286 345 I C -0.884 175.435 176.117 0.337 0.000 1.063 345 I CA -0.580 60.916 61.300 0.326 0.000 1.062 345 I CB 2.372 40.575 38.000 0.339 0.000 1.223 345 I HN 0.514 nan 8.210 nan 0.000 0.435 346 T N 6.594 121.320 114.554 0.286 0.000 2.863 346 T HA 0.542 4.893 4.350 0.001 0.000 0.285 346 T C -0.982 173.881 174.700 0.272 0.000 1.009 346 T CA -0.555 61.736 62.100 0.319 0.000 0.989 346 T CB 2.106 71.156 68.868 0.303 0.000 1.004 346 T HN 0.225 nan 8.240 nan 0.000 0.455 347 L N 2.769 124.171 121.223 0.298 0.000 2.376 347 L HA 0.836 5.176 4.340 0.001 0.000 0.275 347 L C -1.003 176.039 176.870 0.287 0.000 0.987 347 L CA -0.507 54.480 54.840 0.244 0.000 0.828 347 L CB 0.997 43.173 42.059 0.195 0.000 1.249 347 L HN 0.887 nan 8.230 nan 0.000 0.409 348 A N 4.186 127.157 122.820 0.253 0.000 2.498 348 A HA 0.696 5.016 4.320 0.001 0.000 0.298 348 A C -1.313 176.382 177.584 0.185 0.000 1.075 348 A CA -0.555 51.647 52.037 0.274 0.000 0.714 348 A CB 2.036 21.219 19.000 0.306 0.000 1.299 348 A HN 0.574 nan 8.150 nan 0.000 0.407 349 Q N 1.142 121.040 119.800 0.162 0.000 2.368 349 Q HA 0.464 4.804 4.340 0.001 0.000 0.263 349 Q C -0.374 175.606 176.000 -0.032 0.000 1.009 349 Q CA -0.234 55.574 55.803 0.007 0.000 0.818 349 Q CB 0.989 29.705 28.738 -0.036 0.000 1.239 349 Q HN 0.796 nan 8.270 nan 0.000 0.464 350 Q N 2.494 122.231 119.800 -0.105 0.000 2.306 350 Q HA 0.524 4.864 4.340 0.001 0.000 0.269 350 Q C -1.038 174.855 176.000 -0.178 0.000 1.053 350 Q CA -0.768 55.048 55.803 0.023 0.000 0.879 350 Q CB 1.602 30.411 28.738 0.117 0.000 1.344 350 Q HN 0.606 nan 8.270 nan 0.000 0.464 351 W N 2.018 123.354 121.300 0.061 0.000 2.521 351 W HA 0.266 4.926 4.660 0.001 0.000 0.310 351 W C -1.167 175.366 176.519 0.023 0.000 1.000 351 W CA -0.363 57.007 57.345 0.042 0.000 1.353 351 W CB 2.093 31.574 29.460 0.034 0.000 1.276 351 W HN 0.786 nan 8.180 nan 0.000 0.417 352 Q N 1.196 121.096 119.800 0.166 0.000 2.286 352 Q HA 0.733 5.073 4.340 0.001 0.000 0.250 352 Q C -0.067 175.983 176.000 0.084 0.000 1.021 352 Q CA -0.793 55.068 55.803 0.097 0.000 0.930 352 Q CB 1.233 29.996 28.738 0.040 0.000 1.266 352 Q HN 0.353 nan 8.270 nan 0.000 0.491 353 A N 0.170 123.017 122.820 0.046 0.000 3.173 353 A HA 0.725 5.045 4.320 0.001 0.000 0.304 353 A C -0.046 177.562 177.584 0.040 0.000 1.318 353 A CA 0.362 52.425 52.037 0.044 0.000 1.069 353 A CB -0.882 18.135 19.000 0.028 0.000 1.147 353 A HN 0.731 nan 8.150 nan 0.000 0.547 354 G N 0.087 108.913 108.800 0.044 0.000 2.325 354 G HA2 0.379 4.340 3.960 0.001 0.000 0.297 354 G HA3 0.379 4.340 3.960 0.001 0.000 0.297 354 G C -0.811 174.111 174.900 0.036 0.000 1.448 354 G CA 0.015 45.142 45.100 0.046 0.000 0.838 354 G HN 0.281 nan 8.290 nan 0.000 0.579 355 D N -0.820 119.602 120.400 0.037 0.000 2.463 355 D HA 0.313 4.953 4.640 0.001 0.000 0.224 355 D C 0.461 176.778 176.300 0.028 0.000 1.174 355 D CA -0.061 53.947 54.000 0.013 0.000 0.829 355 D CB 0.955 41.758 40.800 0.005 0.000 0.993 355 D HN 0.317 nan 8.370 nan 0.000 0.497 356 S N 0.089 115.825 115.700 0.060 0.000 2.568 356 S HA 0.421 4.891 4.470 0.001 0.000 0.302 356 S C 0.800 175.438 174.600 0.062 0.000 1.082 356 S CA -0.791 57.469 58.200 0.100 0.000 1.009 356 S CB 1.601 64.920 63.200 0.199 0.000 1.069 356 S HN 0.177 nan 8.310 nan 0.000 0.500 357 I N 1.996 122.583 120.570 0.029 0.000 2.830 357 I HA 0.020 4.191 4.170 0.001 0.000 0.263 357 I C 0.363 176.368 176.117 -0.186 0.000 1.230 357 I CA 0.968 62.206 61.300 -0.102 0.000 1.480 357 I CB 0.150 38.044 38.000 -0.178 0.000 1.095 357 I HN 0.746 nan 8.210 nan 0.000 0.455 358 W N 0.728 122.082 121.300 0.090 0.000 3.316 358 W HA 0.147 4.807 4.660 0.001 0.000 0.327 358 W C 0.986 177.572 176.519 0.111 0.000 1.232 358 W CA -0.376 57.053 57.345 0.140 0.000 1.805 358 W CB 0.164 29.733 29.460 0.182 0.000 1.090 358 W HN 0.072 nan 8.180 nan 0.000 0.654 359 S N 1.304 117.121 115.700 0.195 0.000 2.462 359 S HA 0.703 5.174 4.470 0.001 0.000 0.294 359 S C -0.074 174.460 174.600 -0.109 0.000 1.144 359 S CA -0.940 57.304 58.200 0.074 0.000 1.088 359 S CB 1.744 64.998 63.200 0.091 0.000 1.009 359 S HN -0.009 nan 8.310 nan 0.000 0.484 360 R N 0.976 121.313 120.500 -0.271 0.000 2.912 360 R HA 0.604 4.944 4.340 0.001 0.000 0.262 360 R C -3.123 173.064 176.300 -0.188 0.000 1.057 360 R CA -2.343 53.551 56.100 -0.343 0.000 0.981 360 R CB -0.493 29.358 30.300 -0.749 0.000 1.201 360 R HN 0.392 nan 8.270 nan 0.000 0.484 361 P HA 0.103 nan 4.420 nan 0.000 0.267 361 P C -1.135 176.131 177.300 -0.058 0.000 1.201 361 P CA 0.241 63.283 63.100 -0.097 0.000 0.775 361 P CB 0.506 32.178 31.700 -0.047 0.000 0.854 362 A N 2.366 125.166 122.820 -0.033 0.000 2.475 362 A HA 0.740 5.061 4.320 0.001 0.000 0.301 362 A C -1.083 176.558 177.584 0.095 0.000 1.059 362 A CA -0.592 51.470 52.037 0.042 0.000 0.710 362 A CB 1.096 20.107 19.000 0.018 0.000 1.288 362 A HN 0.440 nan 8.150 nan 0.000 0.408 363 I N 1.771 122.454 120.570 0.189 0.000 2.466 363 I HA 0.444 4.614 4.170 0.001 0.000 0.289 363 I C -0.194 176.124 176.117 0.336 0.000 1.026 363 I CA -0.460 60.965 61.300 0.209 0.000 1.078 363 I CB 2.057 40.148 38.000 0.151 0.000 1.249 363 I HN 0.770 nan 8.210 nan 0.000 0.429 364 R N 4.796 125.481 120.500 0.307 0.000 2.832 364 R HA 0.836 5.176 4.340 0.001 0.000 0.271 364 R C -1.353 175.215 176.300 0.448 0.000 0.996 364 R CA -1.005 55.324 56.100 0.383 0.000 0.977 364 R CB 2.685 33.180 30.300 0.325 0.000 1.168 364 R HN 0.242 nan 8.270 nan 0.000 0.482 365 V N 3.178 123.370 119.914 0.464 0.000 2.525 365 V HA 0.567 4.687 4.120 0.001 0.000 0.299 365 V C -1.107 175.235 176.094 0.413 0.000 1.034 365 V CA -0.569 61.968 62.300 0.394 0.000 0.863 365 V CB 1.163 33.194 31.823 0.348 0.000 0.999 365 V HN 0.718 nan 8.190 nan 0.000 0.423 366 F N 2.855 122.978 119.950 0.288 0.000 2.715 366 F HA 1.024 5.551 4.527 0.001 0.000 0.318 366 F C -0.517 175.502 175.800 0.366 0.000 1.141 366 F CA -1.362 56.809 58.000 0.284 0.000 0.950 366 F CB 1.725 40.884 39.000 0.265 0.000 1.374 366 F HN 0.605 nan 8.300 nan 0.000 0.477 367 A N 0.786 123.887 122.820 0.469 0.000 2.488 367 A HA 0.767 5.087 4.320 0.001 0.000 0.298 367 A C -1.289 176.669 177.584 0.622 0.000 1.044 367 A CA -0.598 51.733 52.037 0.490 0.000 0.693 367 A CB 1.487 20.692 19.000 0.342 0.000 1.272 367 A HN 0.881 nan 8.150 nan 0.000 0.402 368 T N 1.258 116.237 114.554 0.709 0.000 2.893 368 T HA 0.655 5.005 4.350 0.001 0.000 0.291 368 T C -1.604 173.505 174.700 0.682 0.000 1.028 368 T CA -0.183 62.304 62.100 0.646 0.000 0.995 368 T CB 1.244 70.503 68.868 0.651 0.000 1.051 368 T HN 0.693 nan 8.240 nan 0.000 0.470 369 Y N 1.200 121.749 120.300 0.415 0.000 2.457 369 Y HA 0.680 5.230 4.550 0.001 0.000 0.343 369 Y C -1.383 174.637 175.900 0.199 0.000 0.994 369 Y CA -0.805 57.489 58.100 0.322 0.000 1.031 369 Y CB 1.323 39.928 38.460 0.242 0.000 1.246 369 Y HN 0.868 nan 8.280 nan 0.000 0.449 370 A N 5.386 127.691 122.820 -0.859 0.000 2.488 370 A HA 0.693 5.014 4.320 0.001 0.000 0.298 370 A C -1.881 175.165 177.584 -0.896 0.000 1.044 370 A CA -0.936 50.694 52.037 -0.679 0.000 0.693 370 A CB 1.540 20.254 19.000 -0.477 0.000 1.272 370 A HN 0.720 nan 8.150 nan 0.000 0.402 371 K N 1.706 121.671 120.400 -0.726 0.000 2.463 371 K HA 0.676 4.996 4.320 0.001 0.000 0.255 371 K C -1.172 175.186 176.600 -0.404 0.000 0.942 371 K CA -0.393 55.466 56.287 -0.713 0.000 0.814 371 K CB 0.973 33.110 32.500 -0.606 0.000 1.122 371 K HN 0.922 nan 8.250 nan 0.000 0.425 372 W N 1.553 122.671 121.300 -0.303 0.000 2.902 372 W HA 0.668 5.329 4.660 0.001 0.000 0.346 372 W C -1.237 175.219 176.519 -0.105 0.000 1.139 372 W CA -0.859 56.375 57.345 -0.184 0.000 1.139 372 W CB 1.148 30.516 29.460 -0.152 0.000 1.439 372 W HN 0.544 nan 8.180 nan 0.000 0.558 373 D N 0.836 121.327 120.400 0.151 0.000 2.337 373 D HA 0.178 4.819 4.640 0.001 0.000 0.238 373 D C -1.408 174.973 176.300 0.134 0.000 1.331 373 D CA -0.257 53.794 54.000 0.085 0.000 0.967 373 D CB 0.749 41.580 40.800 0.050 0.000 1.382 373 D HN 0.510 nan 8.370 nan 0.000 0.549 374 E N 2.102 122.399 120.200 0.162 0.000 2.156 374 E HA 0.321 4.671 4.350 0.001 0.000 0.279 374 E C 0.293 176.937 176.600 0.074 0.000 0.965 374 E CA -0.470 55.966 56.400 0.060 0.000 0.789 374 E CB 2.092 31.786 29.700 -0.009 0.000 1.098 374 E HN 0.210 nan 8.360 nan 0.000 0.397 375 K N 2.975 123.433 120.400 0.097 0.000 2.373 375 K HA 0.143 4.463 4.320 0.001 0.000 0.202 375 K C -0.512 176.260 176.600 0.286 0.000 1.025 375 K CA -0.149 56.243 56.287 0.175 0.000 1.115 375 K CB 0.632 33.239 32.500 0.179 0.000 0.858 375 K HN 0.513 nan 8.250 nan 0.000 0.525 376 W N -1.133 120.173 121.300 0.010 0.000 3.066 376 W HA 0.634 5.294 4.660 0.001 0.000 0.330 376 W C -1.104 175.375 176.519 -0.066 0.000 1.253 376 W CA -1.045 56.266 57.345 -0.058 0.000 1.187 376 W CB 0.524 29.912 29.460 -0.120 0.000 1.434 376 W HN -0.071 nan 8.180 nan 0.000 0.572 377 G N 0.282 109.290 108.800 0.346 0.000 2.663 377 G HA2 0.603 4.564 3.960 0.001 0.000 0.299 377 G HA3 0.603 4.564 3.960 0.001 0.000 0.299 377 G C -2.846 172.098 174.900 0.073 0.000 1.372 377 G CA -1.013 44.155 45.100 0.113 0.000 0.781 377 G HN 0.479 nan 8.290 nan 0.000 0.491 378 Y N 0.237 120.592 120.300 0.092 0.000 2.342 378 Y HA 0.404 4.954 4.550 0.001 0.000 0.334 378 Y C -0.036 175.697 175.900 -0.277 0.000 1.067 378 Y CA -0.390 57.620 58.100 -0.150 0.000 1.128 378 Y CB 1.916 40.246 38.460 -0.218 0.000 1.200 378 Y HN 0.393 nan 8.280 nan 0.000 0.464 379 D N 2.367 122.548 120.400 -0.364 0.000 2.352 379 D HA 0.059 4.699 4.640 0.001 0.000 0.245 379 D C -0.727 175.276 176.300 -0.496 0.000 1.224 379 D CA 0.269 54.141 54.000 -0.212 0.000 0.879 379 D CB 0.217 40.801 40.800 -0.359 0.000 1.057 379 D HN 0.443 nan 8.370 nan 0.000 0.491 380 Y N 1.338 121.652 120.300 0.024 0.000 2.612 380 Y HA 0.103 4.654 4.550 0.001 0.000 0.250 380 Y C 0.934 176.927 175.900 0.156 0.000 1.175 380 Y CA -0.396 57.603 58.100 -0.167 0.000 1.205 380 Y CB 0.044 38.435 38.460 -0.116 0.000 1.201 380 Y HN 0.258 nan 8.280 nan 0.000 0.532 381 T N -1.713 113.034 114.554 0.320 0.000 2.918 381 T HA 0.537 4.887 4.350 0.001 0.000 0.302 381 T C 1.046 175.933 174.700 0.312 0.000 1.045 381 T CA 0.394 62.661 62.100 0.279 0.000 1.114 381 T CB 1.288 70.298 68.868 0.236 0.000 0.965 381 T HN 0.664 nan 8.240 nan 0.000 0.540 382 G N 2.178 111.109 108.800 0.219 0.000 2.488 382 G HA2 -0.161 3.800 3.960 0.001 0.000 0.237 382 G HA3 -0.161 3.800 3.960 0.001 0.000 0.237 382 G C -0.549 174.396 174.900 0.076 0.000 1.209 382 G CA -0.060 45.127 45.100 0.146 0.000 0.929 382 G HN 1.104 nan 8.290 nan 0.000 0.578 383 N N -0.025 118.623 118.700 -0.087 0.000 2.284 383 N HA 0.537 5.278 4.740 0.001 0.000 0.289 383 N C 1.092 176.251 175.510 -0.585 0.000 1.179 383 N CA 0.251 53.092 53.050 -0.349 0.000 0.774 383 N CB 1.808 40.102 38.487 -0.323 0.000 1.548 383 N HN 1.267 nan 8.380 nan 0.000 0.473 384 A N 1.136 123.431 122.820 -0.875 0.000 2.125 384 A HA -0.132 4.189 4.320 0.001 0.000 0.219 384 A C 1.375 178.771 177.584 -0.315 0.000 1.156 384 A CA 1.541 53.143 52.037 -0.725 0.000 0.671 384 A CB -0.196 18.489 19.000 -0.526 0.000 0.794 384 A HN 0.769 nan 8.150 nan 0.000 0.459 385 D N -0.661 119.490 120.400 -0.415 0.000 2.269 385 D HA -0.054 4.586 4.640 0.001 0.000 0.220 385 D C 1.805 177.991 176.300 -0.189 0.000 0.962 385 D CA 0.753 54.587 54.000 -0.277 0.000 0.884 385 D CB -0.174 40.267 40.800 -0.598 0.000 1.023 385 D HN 0.246 nan 8.370 nan 0.000 0.484 386 N N 0.525 119.089 118.700 -0.226 0.000 2.069 386 N HA -0.131 4.609 4.740 0.001 0.000 0.191 386 N C 0.454 175.940 175.510 -0.039 0.000 1.031 386 N CA 0.768 53.753 53.050 -0.108 0.000 0.852 386 N CB -0.310 38.125 38.487 -0.086 0.000 1.018 386 N HN 0.178 nan 8.380 nan 0.000 0.423 387 N N -0.043 118.640 118.700 -0.029 0.000 2.456 387 N HA 0.301 5.042 4.740 0.001 0.000 0.288 387 N C -0.330 175.210 175.510 0.050 0.000 1.059 387 N CA -0.140 52.943 53.050 0.055 0.000 0.946 387 N CB 1.663 40.249 38.487 0.166 0.000 1.150 387 N HN 0.034 nan 8.380 nan 0.000 0.479 388 A N 2.755 125.609 122.820 0.057 0.000 2.348 388 A HA 0.188 4.509 4.320 0.001 0.000 0.224 388 A C 0.667 178.268 177.584 0.028 0.000 1.227 388 A CA 0.068 52.129 52.037 0.040 0.000 0.885 388 A CB 0.023 19.043 19.000 0.033 0.000 0.933 388 A HN 0.618 nan 8.150 nan 0.000 0.506 389 N N -0.879 117.838 118.700 0.028 0.000 2.234 389 N HA 0.209 4.949 4.740 0.001 0.000 0.227 389 N C -0.557 174.891 175.510 -0.103 0.000 1.151 389 N CA -0.419 52.595 53.050 -0.060 0.000 0.865 389 N CB -0.195 38.229 38.487 -0.106 0.000 1.066 389 N HN 0.394 nan 8.380 nan 0.000 0.515 390 F N 1.354 121.195 119.950 -0.180 0.000 2.571 390 F HA 0.278 4.806 4.527 0.001 0.000 0.390 390 F C 1.526 177.104 175.800 -0.369 0.000 1.043 390 F CA 0.844 58.684 58.000 -0.266 0.000 1.164 390 F CB 0.032 38.846 39.000 -0.310 0.000 1.049 390 F HN 0.308 nan 8.300 nan 0.000 0.552 391 G N 3.764 111.925 108.800 -1.064 0.000 2.141 391 G HA2 -0.231 3.729 3.960 0.001 0.000 0.242 391 G HA3 -0.231 3.729 3.960 0.001 0.000 0.242 391 G C 0.114 174.835 174.900 -0.299 0.000 0.982 391 G CA -0.203 44.411 45.100 -0.810 0.000 0.662 391 G HN 0.557 nan 8.290 nan 0.000 0.527 392 K N 0.288 120.496 120.400 -0.321 0.000 2.118 392 K HA 0.729 5.049 4.320 0.001 0.000 0.254 392 K C 0.521 176.902 176.600 -0.364 0.000 0.961 392 K CA -0.030 56.113 56.287 -0.241 0.000 0.876 392 K CB 1.828 34.169 32.500 -0.265 0.000 1.077 392 K HN 0.598 nan 8.250 nan 0.000 0.440 393 A N 1.692 124.252 122.820 -0.433 0.000 2.492 393 A HA 0.363 4.683 4.320 0.001 0.000 0.254 393 A C 0.127 177.375 177.584 -0.560 0.000 1.091 393 A CA -0.340 51.322 52.037 -0.625 0.000 0.768 393 A CB -0.185 18.278 19.000 -0.895 0.000 1.028 393 A HN 0.515 nan 8.150 nan 0.000 0.498 394 V N 0.164 119.761 119.914 -0.529 0.000 3.049 394 V HA 0.789 4.909 4.120 0.001 0.000 0.309 394 V C -3.008 172.874 176.094 -0.352 0.000 1.148 394 V CA -2.549 59.351 62.300 -0.666 0.000 0.990 394 V CB 1.858 32.900 31.823 -1.301 0.000 1.039 394 V HN 0.669 nan 8.190 nan 0.000 0.430 395 P HA 0.220 nan 4.420 nan 0.000 0.271 395 P C 0.863 178.254 177.300 0.151 0.000 1.233 395 P CA 0.618 63.742 63.100 0.040 0.000 0.789 395 P CB 0.786 32.533 31.700 0.079 0.000 0.951 396 A N 1.768 124.717 122.820 0.215 0.000 1.978 396 A HA -0.212 4.109 4.320 0.001 0.000 0.220 396 A C 1.203 178.979 177.584 0.320 0.000 1.170 396 A CA 2.316 54.514 52.037 0.267 0.000 0.636 396 A CB -1.291 17.825 19.000 0.193 0.000 0.810 396 A HN 0.669 nan 8.150 nan 0.000 0.448 397 D N -2.913 117.652 120.400 0.275 0.000 2.398 397 D HA 0.140 4.780 4.640 0.001 0.000 0.210 397 D C 0.363 176.848 176.300 0.310 0.000 1.094 397 D CA -0.677 53.476 54.000 0.256 0.000 0.839 397 D CB -0.690 40.201 40.800 0.153 0.000 0.963 397 D HN 0.214 nan 8.370 nan 0.000 0.506 398 F N 2.926 122.976 119.950 0.166 0.000 2.395 398 F HA -0.102 4.426 4.527 0.001 0.000 0.421 398 F C 0.735 176.638 175.800 0.173 0.000 0.942 398 F CA 0.395 58.447 58.000 0.087 0.000 1.107 398 F CB -0.092 38.836 39.000 -0.121 0.000 0.895 398 F HN 0.027 nan 8.300 nan 0.000 0.522 399 N N 4.416 122.867 118.700 -0.416 0.000 2.725 399 N HA -0.213 4.528 4.740 0.001 0.000 0.251 399 N C 1.157 176.636 175.510 -0.051 0.000 1.031 399 N CA 1.172 54.020 53.050 -0.337 0.000 0.720 399 N CB -1.252 36.920 38.487 -0.526 0.000 0.930 399 N HN 1.284 nan 8.380 nan 0.000 0.543 400 G N -2.016 106.791 108.800 0.012 0.000 2.284 400 G HA2 -0.325 3.635 3.960 0.001 0.000 0.268 400 G HA3 -0.325 3.635 3.960 0.001 0.000 0.268 400 G C 0.727 175.671 174.900 0.074 0.000 0.980 400 G CA 1.361 46.488 45.100 0.045 0.000 0.631 400 G HN 0.894 nan 8.290 nan 0.000 0.548 401 G N -0.323 108.553 108.800 0.126 0.000 2.621 401 G HA2 0.598 4.558 3.960 0.001 0.000 0.271 401 G HA3 0.598 4.558 3.960 0.001 0.000 0.271 401 G C 0.356 175.276 174.900 0.034 0.000 1.236 401 G CA 0.886 46.009 45.100 0.038 0.000 0.958 401 G HN 1.613 nan 8.290 nan 0.000 0.512 402 S N -1.037 114.570 115.700 -0.156 0.000 2.454 402 S HA 0.765 5.235 4.470 0.001 0.000 0.306 402 S C -0.937 173.474 174.600 -0.316 0.000 1.100 402 S CA -0.715 57.439 58.200 -0.076 0.000 1.087 402 S CB 1.228 64.406 63.200 -0.038 0.000 1.019 402 S HN 0.326 nan 8.310 nan 0.000 0.480 403 F N 1.167 121.167 119.950 0.084 0.000 2.712 403 F HA 0.850 5.378 4.527 0.001 0.000 0.367 403 F C 1.244 177.069 175.800 0.041 0.000 1.132 403 F CA 0.325 58.364 58.000 0.066 0.000 1.066 403 F CB 1.074 40.115 39.000 0.069 0.000 1.416 403 F HN 1.171 nan 8.300 nan 0.000 0.515 404 G N 0.948 109.855 108.800 0.178 0.000 2.894 404 G HA2 -0.280 3.680 3.960 0.001 0.000 0.247 404 G HA3 -0.280 3.680 3.960 0.001 0.000 0.247 404 G C 0.171 175.089 174.900 0.030 0.000 1.442 404 G CA -0.003 45.123 45.100 0.043 0.000 0.897 404 G HN 0.789 nan 8.290 nan 0.000 0.550 405 R N 0.368 120.872 120.500 0.008 0.000 2.300 405 R HA 0.445 4.785 4.340 0.001 0.000 0.199 405 R C 1.676 178.140 176.300 0.273 0.000 0.920 405 R CA 1.810 57.933 56.100 0.038 0.000 1.046 405 R CB -0.257 29.913 30.300 -0.217 0.000 0.984 405 R HN 2.320 nan 8.270 nan 0.000 0.493 406 G N 0.559 109.504 108.800 0.242 0.000 2.512 406 G HA2 -0.241 3.719 3.960 0.001 0.000 0.210 406 G HA3 -0.241 3.719 3.960 0.001 0.000 0.210 406 G C -1.506 173.512 174.900 0.196 0.000 1.295 406 G CA -0.169 45.068 45.100 0.229 0.000 0.934 406 G HN 0.270 nan 8.290 nan 0.000 0.554 407 D N -0.225 120.179 120.400 0.008 0.000 2.346 407 D HA 0.680 5.320 4.640 0.001 0.000 0.255 407 D C 0.003 176.088 176.300 -0.360 0.000 1.276 407 D CA 0.655 54.550 54.000 -0.174 0.000 0.941 407 D CB 1.039 41.795 40.800 -0.072 0.000 1.199 407 D HN 0.686 nan 8.370 nan 0.000 0.537 408 S N 2.544 117.718 115.700 -0.877 0.000 2.973 408 S HA 0.690 5.160 4.470 0.001 0.000 0.317 408 S C -1.777 172.049 174.600 -1.290 0.000 1.196 408 S CA -0.513 57.160 58.200 -0.877 0.000 0.894 408 S CB 1.329 64.228 63.200 -0.502 0.000 1.292 408 S HN 0.395 nan 8.310 nan 0.000 0.614 409 D N 0.064 119.898 120.400 -0.943 0.000 2.583 409 D HA 0.782 5.422 4.640 0.001 0.000 0.248 409 D C -1.661 174.439 176.300 -0.333 0.000 1.209 409 D CA 0.053 53.637 54.000 -0.693 0.000 0.848 409 D CB 2.085 42.740 40.800 -0.241 0.000 1.431 409 D HN 0.421 nan 8.370 nan 0.000 0.436 410 E N 0.003 120.057 120.200 -0.243 0.000 2.381 410 E HA 0.454 4.804 4.350 0.001 0.000 0.281 410 E C -1.834 174.892 176.600 0.210 0.000 1.151 410 E CA -0.801 55.633 56.400 0.056 0.000 0.904 410 E CB 0.564 30.326 29.700 0.102 0.000 1.234 410 E HN 0.400 nan 8.360 nan 0.000 0.427 411 W N 2.172 123.613 121.300 0.236 0.000 3.138 411 W HA 0.795 5.456 4.660 0.001 0.000 0.331 411 W C -1.130 175.663 176.519 0.456 0.000 1.166 411 W CA -0.439 57.134 57.345 0.380 0.000 1.212 411 W CB 0.476 30.197 29.460 0.434 0.000 1.399 411 W HN 0.696 nan 8.180 nan 0.000 0.514 412 T N -0.207 114.690 114.554 0.573 0.000 2.858 412 T HA 0.924 5.274 4.350 0.001 0.000 0.285 412 T C -1.029 174.019 174.700 0.580 0.000 1.052 412 T CA -0.655 61.639 62.100 0.324 0.000 1.009 412 T CB 2.565 71.607 68.868 0.290 0.000 1.241 412 T HN 1.004 nan 8.240 nan 0.000 0.542 413 F N -2.679 117.374 119.950 0.172 0.000 2.765 413 F HA 0.757 5.284 4.527 0.001 0.000 0.313 413 F C -0.432 175.159 175.800 -0.348 0.000 1.136 413 F CA -0.336 57.549 58.000 -0.192 0.000 0.952 413 F CB 0.837 39.876 39.000 0.064 0.000 1.268 413 F HN 1.143 nan 8.300 nan 0.000 0.441 414 G N 0.346 108.615 108.800 -0.886 0.000 2.393 414 G HA2 0.797 4.757 3.960 0.001 0.000 0.264 414 G HA3 0.797 4.757 3.960 0.001 0.000 0.264 414 G C -2.208 172.694 174.900 0.004 0.000 1.221 414 G CA -0.239 44.762 45.100 -0.165 0.000 0.912 414 G HN 1.729 nan 8.290 nan 0.000 0.483 415 A N -0.552 122.467 122.820 0.332 0.000 2.414 415 A HA 0.899 5.219 4.320 0.001 0.000 0.306 415 A C -0.581 177.219 177.584 0.360 0.000 1.054 415 A CA 0.117 52.375 52.037 0.368 0.000 0.724 415 A CB 1.972 21.129 19.000 0.262 0.000 1.267 415 A HN 1.291 nan 8.150 nan 0.000 0.418 416 Q N 1.708 121.700 119.800 0.320 0.000 2.534 416 Q HA 0.695 5.036 4.340 0.001 0.000 0.290 416 Q C -1.686 174.401 176.000 0.146 0.000 0.991 416 Q CA -0.846 55.077 55.803 0.201 0.000 0.783 416 Q CB 1.769 30.608 28.738 0.169 0.000 1.470 416 Q HN 0.915 nan 8.270 nan 0.000 0.406 417 M N 1.886 121.540 119.600 0.090 0.000 2.662 417 M HA 0.658 5.138 4.480 0.001 0.000 0.310 417 M C -1.805 174.515 176.300 0.034 0.000 1.204 417 M CA -0.159 55.174 55.300 0.054 0.000 0.891 417 M CB 1.968 34.581 32.600 0.022 0.000 1.732 417 M HN 0.927 nan 8.290 nan 0.000 0.467 418 E N 2.883 123.080 120.200 -0.005 0.000 2.375 418 E HA 0.743 5.094 4.350 0.001 0.000 0.280 418 E C -2.137 174.380 176.600 -0.139 0.000 0.972 418 E CA -0.748 55.624 56.400 -0.046 0.000 0.782 418 E CB 2.560 32.285 29.700 0.041 0.000 1.229 418 E HN 0.864 nan 8.360 nan 0.000 0.439 419 I N 3.425 123.863 120.570 -0.220 0.000 2.739 419 I HA 0.438 4.608 4.170 0.001 0.000 0.288 419 I C -2.210 173.935 176.117 0.046 0.000 1.582 419 I CA -0.529 60.665 61.300 -0.176 0.000 1.035 419 I CB 0.786 38.758 38.000 -0.046 0.000 1.432 419 I HN 0.732 nan 8.210 nan 0.000 0.444 420 W N 6.614 128.020 121.300 0.178 0.000 2.632 420 W HA 0.835 5.495 4.660 0.000 0.000 0.328 420 W C -1.391 175.293 176.519 0.275 0.000 1.044 420 W CA -0.830 56.626 57.345 0.186 0.000 1.225 420 W CB 0.059 29.625 29.460 0.177 0.000 1.396 420 W HN 0.646 nan 8.180 nan 0.000 0.499 421 W N 0.000 121.446 121.300 0.244 0.000 2.388 421 W HA 0.000 4.660 4.660 0.000 0.000 0.303 421 W CA 0.000 57.451 57.345 0.177 0.000 1.226 421 W CB 0.000 29.476 29.460 0.027 0.000 1.126 421 W HN 0.000 nan 8.180 nan 0.000 0.535