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 3o0e_1_F DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.716 177.584 0.220 0.000 1.274 1 A CA 0.000 52.186 52.037 0.248 0.000 0.836 1 A CB 0.000 19.238 19.000 0.397 0.000 0.831 2 E N 2.256 122.551 120.200 0.158 0.000 2.217 2 E HA 0.403 4.754 4.350 0.001 0.000 0.279 2 E C 0.560 177.247 176.600 0.145 0.000 1.068 2 E CA 0.012 56.499 56.400 0.145 0.000 0.882 2 E CB 0.225 29.985 29.700 0.100 0.000 1.039 2 E HN 0.743 nan 8.360 nan 0.000 0.418 3 I N 2.266 122.940 120.570 0.175 0.000 4.139 3 I HA 0.353 4.524 4.170 0.001 0.000 0.335 3 I C -0.631 175.614 176.117 0.214 0.000 1.327 3 I CA -0.484 60.918 61.300 0.170 0.000 1.112 3 I CB 0.448 38.552 38.000 0.175 0.000 1.058 3 I HN 0.352 nan 8.210 nan 0.000 0.396 4 Y N 1.557 121.891 120.300 0.057 0.000 2.479 4 Y HA 0.605 5.156 4.550 0.001 0.000 0.338 4 Y C -1.664 174.261 175.900 0.041 0.000 1.055 4 Y CA -1.137 56.987 58.100 0.039 0.000 1.023 4 Y CB 1.540 40.015 38.460 0.025 0.000 1.287 4 Y HN 0.058 nan 8.280 nan 0.000 0.447 5 N N 5.468 123.821 118.700 -0.578 0.000 2.812 5 N HA 0.283 5.024 4.740 0.001 0.000 0.262 5 N C -2.134 173.086 175.510 -0.483 0.000 1.241 5 N CA -0.340 52.493 53.050 -0.361 0.000 0.854 5 N CB 1.046 39.452 38.487 -0.135 0.000 1.506 5 N HN 0.762 nan 8.380 nan 0.000 0.576 6 K N 1.649 121.794 120.400 -0.426 0.000 2.557 6 K HA 0.184 4.505 4.320 0.001 0.000 0.257 6 K C -1.282 175.309 176.600 -0.016 0.000 0.933 6 K CA -0.453 55.691 56.287 -0.238 0.000 0.820 6 K CB 1.389 33.700 32.500 -0.314 0.000 1.330 6 K HN 0.407 nan 8.250 nan 0.000 0.432 7 D N 1.634 122.038 120.400 0.006 0.000 2.689 7 D HA -0.184 4.456 4.640 0.001 0.000 0.237 7 D C 0.724 177.058 176.300 0.056 0.000 1.148 7 D CA 1.669 55.694 54.000 0.043 0.000 0.656 7 D CB -1.290 39.551 40.800 0.068 0.000 1.050 7 D HN 1.088 nan 8.370 nan 0.000 0.426 8 G N 0.551 109.373 108.800 0.037 0.000 2.219 8 G HA2 -0.409 3.552 3.960 0.001 0.000 0.271 8 G HA3 -0.409 3.552 3.960 0.001 0.000 0.271 8 G C 0.213 175.161 174.900 0.081 0.000 0.991 8 G CA 0.811 45.941 45.100 0.051 0.000 0.685 8 G HN 0.712 nan 8.290 nan 0.000 0.531 9 N N 0.303 119.070 118.700 0.112 0.000 2.419 9 N HA 0.430 5.171 4.740 0.001 0.000 0.264 9 N C 0.107 175.738 175.510 0.202 0.000 1.031 9 N CA -0.349 52.797 53.050 0.160 0.000 0.951 9 N CB 0.278 38.875 38.487 0.184 0.000 1.101 9 N HN 0.543 nan 8.380 nan 0.000 0.488 10 K N 0.970 121.477 120.400 0.179 0.000 2.318 10 K HA 0.543 4.864 4.320 0.001 0.000 0.249 10 K C -1.360 175.366 176.600 0.210 0.000 0.942 10 K CA -0.890 55.511 56.287 0.189 0.000 0.808 10 K CB 2.163 34.731 32.500 0.114 0.000 1.189 10 K HN 0.053 nan 8.250 nan 0.000 0.428 11 V N 2.007 122.063 119.914 0.237 0.000 2.443 11 V HA 0.171 4.292 4.120 0.001 0.000 0.293 11 V C -1.122 175.106 176.094 0.223 0.000 1.021 11 V CA -0.718 61.708 62.300 0.211 0.000 0.848 11 V CB 1.544 33.453 31.823 0.143 0.000 0.998 11 V HN 0.895 nan 8.190 nan 0.000 0.424 12 D N 4.526 125.077 120.400 0.252 0.000 2.317 12 D HA 0.326 4.967 4.640 0.001 0.000 0.234 12 D C -0.876 175.644 176.300 0.366 0.000 1.112 12 D CA -0.350 53.812 54.000 0.269 0.000 0.840 12 D CB 1.901 42.835 40.800 0.223 0.000 1.078 12 D HN 0.388 nan 8.370 nan 0.000 0.486 13 L N 6.698 128.122 121.223 0.334 0.000 2.265 13 L HA 0.379 4.720 4.340 0.001 0.000 0.289 13 L C -1.344 175.727 176.870 0.335 0.000 1.033 13 L CA -0.538 54.508 54.840 0.343 0.000 0.814 13 L CB 0.552 42.803 42.059 0.320 0.000 1.203 13 L HN 0.312 nan 8.230 nan 0.000 0.423 14 Y N 2.972 123.280 120.300 0.013 0.000 2.545 14 Y HA 1.006 5.557 4.550 0.001 0.000 0.348 14 Y C -0.148 175.352 175.900 -0.666 0.000 1.002 14 Y CA -0.619 57.202 58.100 -0.466 0.000 1.039 14 Y CB 1.696 39.995 38.460 -0.269 0.000 1.271 14 Y HN 0.734 nan 8.280 nan 0.000 0.467 15 G N 1.476 109.553 108.800 -1.206 0.000 2.548 15 G HA2 0.607 4.568 3.960 0.001 0.000 0.301 15 G HA3 0.607 4.568 3.960 0.001 0.000 0.301 15 G C -2.256 172.438 174.900 -0.342 0.000 1.349 15 G CA -1.277 43.474 45.100 -0.581 0.000 0.792 15 G HN 0.988 nan 8.290 nan 0.000 0.481 16 K N -1.706 118.698 120.400 0.006 0.000 2.587 16 K HA 0.731 5.051 4.320 0.001 0.000 0.276 16 K C -1.386 175.262 176.600 0.080 0.000 0.956 16 K CA -0.868 55.459 56.287 0.066 0.000 0.857 16 K CB 2.034 34.526 32.500 -0.015 0.000 1.431 16 K HN 1.409 nan 8.250 nan 0.000 0.420 17 A N 2.004 124.888 122.820 0.106 0.000 2.293 17 A HA 0.521 4.842 4.320 0.001 0.000 0.312 17 A C -0.898 176.638 177.584 -0.081 0.000 1.309 17 A CA -0.738 51.309 52.037 0.016 0.000 0.839 17 A CB 0.919 19.979 19.000 0.100 0.000 1.155 17 A HN 0.377 nan 8.150 nan 0.000 0.501 18 V N 2.937 122.669 119.914 -0.303 0.000 2.311 18 V HA 0.512 4.633 4.120 0.001 0.000 0.275 18 V C 1.006 176.977 176.094 -0.205 0.000 1.022 18 V CA -0.236 61.880 62.300 -0.306 0.000 0.830 18 V CB 1.191 32.652 31.823 -0.603 0.000 1.012 18 V HN 0.989 nan 8.190 nan 0.000 0.452 19 G N 4.684 113.427 108.800 -0.094 0.000 2.364 19 G HA2 0.531 4.492 3.960 0.001 0.000 0.267 19 G HA3 0.531 4.492 3.960 0.001 0.000 0.267 19 G C -1.069 173.813 174.900 -0.031 0.000 1.233 19 G CA -0.087 44.984 45.100 -0.049 0.000 0.885 19 G HN 0.556 nan 8.290 nan 0.000 0.490 20 L N 1.922 123.146 121.223 0.000 0.000 2.482 20 L HA 0.627 4.968 4.340 0.001 0.000 0.263 20 L C -1.172 175.715 176.870 0.030 0.000 0.957 20 L CA -0.858 54.009 54.840 0.045 0.000 0.836 20 L CB 2.291 44.407 42.059 0.095 0.000 1.324 20 L HN 0.698 nan 8.230 nan 0.000 0.406 21 H N 2.844 121.925 119.070 0.018 0.000 2.679 21 H HA 0.649 5.206 4.556 0.001 0.000 0.360 21 H C -1.601 173.734 175.328 0.011 0.000 1.105 21 H CA -0.427 55.548 56.048 -0.122 0.000 1.196 21 H CB 1.426 31.039 29.762 -0.249 0.000 1.636 21 H HN 0.496 nan 8.280 nan 0.000 0.531 22 Y N 3.641 123.762 120.300 -0.299 0.000 2.360 22 Y HA 0.338 4.889 4.550 0.001 0.000 0.337 22 Y C -0.922 174.803 175.900 -0.292 0.000 1.039 22 Y CA -1.187 56.838 58.100 -0.126 0.000 1.109 22 Y CB 0.826 39.261 38.460 -0.041 0.000 1.201 22 Y HN 0.503 nan 8.280 nan 0.000 0.458 23 F N 1.312 121.428 119.950 0.277 0.000 2.477 23 F HA 0.633 5.161 4.527 0.002 0.000 0.335 23 F C -0.019 175.813 175.800 0.052 0.000 1.130 23 F CA -0.387 57.706 58.000 0.156 0.000 0.948 23 F CB 1.902 40.946 39.000 0.074 0.000 1.154 23 F HN 0.245 nan 8.300 nan 0.000 0.439 24 S N 1.634 117.464 115.700 0.218 0.000 2.579 24 S HA 0.480 4.951 4.470 0.001 0.000 0.272 24 S C -1.013 173.657 174.600 0.116 0.000 1.141 24 S CA -1.315 56.957 58.200 0.120 0.000 0.843 24 S CB 2.054 65.303 63.200 0.082 0.000 1.122 24 S HN 0.413 nan 8.310 nan 0.000 0.468 25 K N 1.153 121.603 120.400 0.083 0.000 2.295 25 K HA 0.558 4.878 4.320 0.001 0.000 0.270 25 K C 1.048 177.687 176.600 0.064 0.000 1.011 25 K CA 0.520 56.851 56.287 0.074 0.000 0.953 25 K CB 0.135 32.671 32.500 0.061 0.000 0.956 25 K HN 0.946 nan 8.250 nan 0.000 0.477 26 G N 2.262 111.098 108.800 0.060 0.000 2.552 26 G HA2 -0.390 3.571 3.960 0.001 0.000 0.265 26 G HA3 -0.390 3.571 3.960 0.001 0.000 0.265 26 G C 0.399 175.328 174.900 0.049 0.000 1.234 26 G CA 0.419 45.549 45.100 0.049 0.000 0.944 26 G HN 0.805 nan 8.290 nan 0.000 0.568 27 N N 1.322 120.044 118.700 0.036 0.000 2.453 27 N HA 0.310 5.051 4.740 0.001 0.000 0.183 27 N C 1.983 177.511 175.510 0.030 0.000 1.041 27 N CA 1.959 55.026 53.050 0.028 0.000 0.900 27 N CB -0.343 38.154 38.487 0.016 0.000 0.961 27 N HN 2.401 nan 8.380 nan 0.000 0.443 28 G N -0.119 108.703 108.800 0.038 0.000 2.143 28 G HA2 -0.358 3.603 3.960 0.001 0.000 0.248 28 G HA3 -0.358 3.603 3.960 0.001 0.000 0.248 28 G C 0.635 175.549 174.900 0.023 0.000 0.991 28 G CA 0.487 45.611 45.100 0.040 0.000 0.689 28 G HN 0.482 nan 8.290 nan 0.000 0.522 29 E N -0.522 119.686 120.200 0.013 0.000 2.150 29 E HA -0.079 4.272 4.350 0.001 0.000 0.193 29 E C 1.908 178.505 176.600 -0.005 0.000 0.985 29 E CA 1.073 57.471 56.400 -0.002 0.000 0.814 29 E CB -0.022 29.675 29.700 -0.006 0.000 0.752 29 E HN 0.464 nan 8.360 nan 0.000 0.466 30 N N 0.516 119.222 118.700 0.010 0.000 2.251 30 N HA -0.031 4.710 4.740 0.001 0.000 0.217 30 N C -0.592 174.936 175.510 0.030 0.000 1.124 30 N CA -0.155 52.904 53.050 0.015 0.000 0.843 30 N CB 0.413 38.915 38.487 0.026 0.000 1.024 30 N HN -0.002 nan 8.380 nan 0.000 0.501 31 S N -1.581 114.136 115.700 0.028 0.000 2.730 31 S HA 0.160 4.631 4.470 0.001 0.000 0.284 31 S C 0.943 175.572 174.600 0.048 0.000 1.153 31 S CA -0.714 57.512 58.200 0.043 0.000 0.995 31 S CB 0.574 63.798 63.200 0.040 0.000 1.058 31 S HN 0.225 nan 8.310 nan 0.000 0.552 32 Y N 1.060 121.304 120.300 -0.093 0.000 2.184 32 Y HA 0.181 4.732 4.550 0.001 0.000 0.290 32 Y C 2.093 177.906 175.900 -0.144 0.000 1.129 32 Y CA 2.022 60.035 58.100 -0.146 0.000 1.144 32 Y CB -0.864 37.431 38.460 -0.275 0.000 0.995 32 Y HN 0.771 nan 8.280 nan 0.000 0.513 33 G N -1.324 107.376 108.800 -0.166 0.000 2.743 33 G HA2 0.425 4.386 3.960 0.001 0.000 0.206 33 G HA3 0.425 4.386 3.960 0.001 0.000 0.206 33 G C 0.531 175.521 174.900 0.151 0.000 1.115 33 G CA 0.419 45.450 45.100 -0.114 0.000 0.782 33 G HN 0.900 nan 8.290 nan 0.000 0.524 34 G N -0.379 108.481 108.800 0.101 0.000 2.526 34 G HA2 0.124 4.085 3.960 0.001 0.000 0.250 34 G HA3 0.124 4.085 3.960 0.001 0.000 0.250 34 G C -1.163 173.822 174.900 0.142 0.000 1.289 34 G CA -0.107 45.056 45.100 0.105 0.000 0.947 34 G HN 0.960 nan 8.290 nan 0.000 0.517 35 N N -0.236 118.506 118.700 0.070 0.000 2.406 35 N HA 0.747 5.488 4.740 0.001 0.000 0.283 35 N C 0.102 175.564 175.510 -0.080 0.000 1.074 35 N CA 1.663 54.738 53.050 0.041 0.000 0.916 35 N CB 1.602 40.129 38.487 0.065 0.000 1.639 35 N HN 2.515 nan 8.380 nan 0.000 0.485 36 G N 1.690 110.345 108.800 -0.242 0.000 2.316 36 G HA2 0.010 3.970 3.960 0.001 0.000 0.349 36 G HA3 0.010 3.970 3.960 0.001 0.000 0.349 36 G C -1.671 172.629 174.900 -1.000 0.000 1.274 36 G CA -0.738 44.066 45.100 -0.493 0.000 1.018 36 G HN 0.707 nan 8.290 nan 0.000 0.486 37 D N 0.120 120.080 120.400 -0.734 0.000 2.425 37 D HA 0.524 5.165 4.640 0.001 0.000 0.247 37 D C 1.261 177.314 176.300 -0.411 0.000 1.147 37 D CA 0.082 53.752 54.000 -0.549 0.000 0.879 37 D CB 0.539 41.186 40.800 -0.254 0.000 1.179 37 D HN 0.297 nan 8.370 nan 0.000 0.456 38 M N 1.884 121.263 119.600 -0.369 0.000 2.410 38 M HA 0.075 4.556 4.480 0.001 0.000 0.376 38 M C 0.008 176.256 176.300 -0.087 0.000 1.051 38 M CA -0.236 54.856 55.300 -0.347 0.000 0.949 38 M CB -0.356 31.796 32.600 -0.747 0.000 1.577 38 M HN 0.227 nan 8.290 nan 0.000 0.560 39 T N 3.009 117.533 114.554 -0.050 0.000 2.891 39 T HA 0.088 4.439 4.350 0.001 0.000 0.296 39 T C -0.419 174.351 174.700 0.117 0.000 1.025 39 T CA 0.929 63.037 62.100 0.014 0.000 1.149 39 T CB -0.238 68.614 68.868 -0.025 0.000 1.007 39 T HN 0.403 nan 8.240 nan 0.000 0.528 40 Y N -0.201 120.092 120.300 -0.010 0.000 2.670 40 Y HA 0.765 5.316 4.550 0.001 0.000 0.334 40 Y C -0.922 175.019 175.900 0.068 0.000 1.185 40 Y CA -1.833 56.279 58.100 0.021 0.000 1.053 40 Y CB 0.856 39.309 38.460 -0.011 0.000 1.298 40 Y HN 0.733 nan 8.280 nan 0.000 0.459 41 A N 1.990 124.903 122.820 0.155 0.000 2.469 41 A HA 0.957 5.278 4.320 0.001 0.000 0.299 41 A C -1.280 176.500 177.584 0.327 0.000 1.098 41 A CA -1.213 50.898 52.037 0.123 0.000 0.737 41 A CB 1.865 20.951 19.000 0.143 0.000 1.312 41 A HN 0.686 nan 8.150 nan 0.000 0.414 42 R N -0.040 120.603 120.500 0.237 0.000 2.686 42 R HA 0.701 5.042 4.340 0.001 0.000 0.283 42 R C -1.986 174.400 176.300 0.143 0.000 0.978 42 R CA -0.684 55.532 56.100 0.193 0.000 0.897 42 R CB 1.836 32.209 30.300 0.122 0.000 1.192 42 R HN 0.608 nan 8.270 nan 0.000 0.457 43 L N -0.018 121.253 121.223 0.080 0.000 2.409 43 L HA 0.861 5.202 4.340 0.001 0.000 0.262 43 L C -0.541 176.060 176.870 -0.449 0.000 0.992 43 L CA -0.116 54.711 54.840 -0.022 0.000 0.817 43 L CB 2.434 44.697 42.059 0.341 0.000 1.350 43 L HN 0.805 nan 8.230 nan 0.000 0.411 44 G N 1.939 110.335 108.800 -0.672 0.000 2.523 44 G HA2 0.549 4.510 3.960 0.001 0.000 0.291 44 G HA3 0.549 4.510 3.960 0.001 0.000 0.291 44 G C -2.029 172.548 174.900 -0.537 0.000 1.450 44 G CA -0.356 44.241 45.100 -0.839 0.000 0.790 44 G HN 0.753 nan 8.290 nan 0.000 0.496 45 F N -0.992 118.950 119.950 -0.014 0.000 2.588 45 F HA 0.883 5.411 4.527 0.001 0.000 0.314 45 F C -0.670 175.338 175.800 0.347 0.000 1.069 45 F CA -1.500 56.626 58.000 0.210 0.000 0.931 45 F CB 2.191 41.308 39.000 0.196 0.000 1.260 45 F HN 0.324 nan 8.300 nan 0.000 0.465 46 K N 1.983 122.727 120.400 0.574 0.000 2.413 46 K HA 0.629 4.950 4.320 0.001 0.000 0.257 46 K C -0.619 176.207 176.600 0.375 0.000 0.946 46 K CA -0.887 55.622 56.287 0.370 0.000 0.823 46 K CB 2.095 34.728 32.500 0.221 0.000 1.109 46 K HN 1.066 nan 8.250 nan 0.000 0.427 47 G N 1.939 110.956 108.800 0.361 0.000 2.452 47 G HA2 0.459 4.420 3.960 0.001 0.000 0.324 47 G HA3 0.459 4.420 3.960 0.001 0.000 0.324 47 G C -1.316 173.727 174.900 0.239 0.000 1.214 47 G CA -0.270 44.992 45.100 0.270 0.000 0.947 47 G HN 0.561 nan 8.290 nan 0.000 0.478 48 E N 0.040 120.359 120.200 0.198 0.000 2.304 48 E HA 0.529 4.880 4.350 0.001 0.000 0.277 48 E C -1.456 175.240 176.600 0.159 0.000 0.898 48 E CA -0.614 55.902 56.400 0.193 0.000 0.764 48 E CB 2.348 32.142 29.700 0.157 0.000 1.216 48 E HN 0.449 nan 8.360 nan 0.000 0.419 49 T N 2.893 117.541 114.554 0.157 0.000 2.886 49 T HA 0.229 4.580 4.350 0.001 0.000 0.292 49 T C -1.123 173.648 174.700 0.117 0.000 1.012 49 T CA -0.672 61.504 62.100 0.126 0.000 0.982 49 T CB 1.360 70.294 68.868 0.111 0.000 1.018 49 T HN 0.334 nan 8.240 nan 0.000 0.451 50 Q N 4.970 124.829 119.800 0.098 0.000 2.402 50 Q HA 0.269 4.609 4.340 0.001 0.000 0.238 50 Q C 1.055 177.103 176.000 0.080 0.000 1.126 50 Q CA -0.005 55.851 55.803 0.088 0.000 0.904 50 Q CB 0.752 29.534 28.738 0.073 0.000 1.357 50 Q HN 0.751 nan 8.270 nan 0.000 0.491 51 I N 1.669 122.290 120.570 0.085 0.000 2.406 51 I HA -0.229 3.942 4.170 0.001 0.000 0.249 51 I C 0.563 176.719 176.117 0.064 0.000 1.122 51 I CA 0.942 62.283 61.300 0.069 0.000 1.431 51 I CB 0.125 38.163 38.000 0.064 0.000 1.087 51 I HN 0.573 nan 8.210 nan 0.000 0.424 52 N N -2.870 115.877 118.700 0.079 0.000 3.441 52 N HA -0.004 4.737 4.740 0.001 0.000 0.313 52 N C 0.371 175.938 175.510 0.095 0.000 1.526 52 N CA -0.044 53.054 53.050 0.079 0.000 0.871 52 N CB 0.442 38.974 38.487 0.075 0.000 1.779 52 N HN -0.258 nan 8.380 nan 0.000 0.529 53 S N -1.450 114.306 115.700 0.092 0.000 2.402 53 S HA -0.158 4.313 4.470 0.001 0.000 0.233 53 S C 0.244 174.910 174.600 0.110 0.000 1.030 53 S CA 2.061 60.314 58.200 0.088 0.000 1.003 53 S CB -0.630 62.615 63.200 0.076 0.000 0.813 53 S HN 0.553 nan 8.310 nan 0.000 0.477 54 D N -0.486 120.014 120.400 0.167 0.000 2.525 54 D HA 0.193 4.834 4.640 0.001 0.000 0.248 54 D C 0.165 176.642 176.300 0.295 0.000 1.000 54 D CA -0.091 54.045 54.000 0.226 0.000 0.923 54 D CB -0.336 40.657 40.800 0.323 0.000 1.101 54 D HN 0.314 nan 8.370 nan 0.000 0.493 55 L N 1.773 123.155 121.223 0.265 0.000 2.331 55 L HA 0.268 4.609 4.340 0.001 0.000 0.278 55 L C -0.536 176.429 176.870 0.158 0.000 1.106 55 L CA 0.626 55.583 54.840 0.195 0.000 0.824 55 L CB 1.080 43.174 42.059 0.058 0.000 1.142 55 L HN -0.202 nan 8.230 nan 0.000 0.443 56 T N 4.084 118.749 114.554 0.184 0.000 2.879 56 T HA 0.658 5.009 4.350 0.001 0.000 0.290 56 T C -0.029 174.819 174.700 0.246 0.000 0.993 56 T CA -0.471 61.744 62.100 0.192 0.000 0.975 56 T CB 1.472 70.451 68.868 0.185 0.000 0.981 56 T HN 0.806 nan 8.240 nan 0.000 0.439 57 G N 1.987 110.914 108.800 0.211 0.000 2.389 57 G HA2 0.690 4.651 3.960 0.001 0.000 0.317 57 G HA3 0.690 4.651 3.960 0.001 0.000 0.317 57 G C -1.297 173.779 174.900 0.294 0.000 1.137 57 G CA -0.715 44.503 45.100 0.197 0.000 0.870 57 G HN 0.754 nan 8.290 nan 0.000 0.496 58 Y N -0.938 119.442 120.300 0.134 0.000 2.571 58 Y HA 0.807 5.358 4.550 0.001 0.000 0.341 58 Y C -0.083 175.907 175.900 0.151 0.000 1.076 58 Y CA -1.361 56.826 58.100 0.146 0.000 1.029 58 Y CB 1.607 40.163 38.460 0.159 0.000 1.308 58 Y HN 0.882 nan 8.280 nan 0.000 0.461 59 G N 1.358 110.302 108.800 0.241 0.000 2.733 59 G HA2 0.536 4.497 3.960 0.001 0.000 0.297 59 G HA3 0.536 4.497 3.960 0.001 0.000 0.297 59 G C -2.484 172.418 174.900 0.003 0.000 1.422 59 G CA -0.947 44.204 45.100 0.085 0.000 0.942 59 G HN 0.885 nan 8.290 nan 0.000 0.510 60 Q N -0.139 119.413 119.800 -0.413 0.000 2.391 60 Q HA 0.556 4.897 4.340 0.001 0.000 0.279 60 Q C -2.362 173.250 176.000 -0.646 0.000 1.028 60 Q CA -0.951 54.523 55.803 -0.549 0.000 0.836 60 Q CB 2.887 31.290 28.738 -0.559 0.000 1.414 60 Q HN 0.688 nan 8.270 nan 0.000 0.397 61 W N 3.001 123.749 121.300 -0.920 0.000 3.274 61 W HA 0.581 5.242 4.660 0.001 0.000 0.327 61 W C -1.960 174.271 176.519 -0.480 0.000 1.172 61 W CA -0.237 56.672 57.345 -0.726 0.000 1.217 61 W CB 1.633 30.520 29.460 -0.954 0.000 1.376 61 W HN 0.713 nan 8.180 nan 0.000 0.507 62 E N 4.533 124.035 120.200 -1.164 0.000 2.308 62 E HA 0.354 4.704 4.350 0.001 0.000 0.275 62 E C -2.312 173.611 176.600 -1.128 0.000 0.890 62 E CA -0.797 54.995 56.400 -1.014 0.000 0.754 62 E CB 2.287 31.763 29.700 -0.373 0.000 1.207 62 E HN 0.495 nan 8.360 nan 0.000 0.426 63 Y N 2.513 122.116 120.300 -1.162 0.000 2.536 63 Y HA 0.426 4.977 4.550 0.001 0.000 0.347 63 Y C -1.101 174.454 175.900 -0.574 0.000 1.000 63 Y CA -0.870 56.713 58.100 -0.862 0.000 1.051 63 Y CB 1.929 39.831 38.460 -0.929 0.000 1.259 63 Y HN 0.614 nan 8.280 nan 0.000 0.468 64 N N 3.585 121.766 118.700 -0.865 0.000 2.476 64 N HA 0.402 5.142 4.740 0.001 0.000 0.257 64 N C -2.109 173.108 175.510 -0.489 0.000 0.970 64 N CA -0.331 52.433 53.050 -0.478 0.000 0.938 64 N CB 0.497 38.738 38.487 -0.411 0.000 1.144 64 N HN 0.358 nan 8.380 nan 0.000 0.500 65 F N 1.636 121.660 119.950 0.123 0.000 2.415 65 F HA 0.373 4.901 4.527 0.001 0.000 0.348 65 F C 0.631 176.503 175.800 0.120 0.000 1.119 65 F CA -0.835 57.266 58.000 0.168 0.000 1.069 65 F CB 1.350 40.472 39.000 0.203 0.000 1.124 65 F HN 0.221 nan 8.300 nan 0.000 0.472 66 Q N 1.582 121.520 119.800 0.229 0.000 2.299 66 Q HA 0.295 4.636 4.340 0.001 0.000 0.246 66 Q C 0.893 176.978 176.000 0.142 0.000 0.935 66 Q CA 0.018 55.916 55.803 0.158 0.000 0.887 66 Q CB 1.673 30.445 28.738 0.057 0.000 1.223 66 Q HN 0.982 nan 8.270 nan 0.000 0.439 67 G N 1.414 110.276 108.800 0.104 0.000 3.044 67 G HA2 -0.104 3.857 3.960 0.001 0.000 0.223 67 G HA3 -0.104 3.857 3.960 0.001 0.000 0.223 67 G C 0.601 175.510 174.900 0.014 0.000 1.123 67 G CA -0.128 45.004 45.100 0.052 0.000 0.765 67 G HN 0.601 nan 8.290 nan 0.000 0.546 68 N N 0.697 119.397 118.700 -0.001 0.000 2.314 68 N HA 0.063 4.804 4.740 0.001 0.000 0.200 68 N C -0.249 175.240 175.510 -0.034 0.000 1.135 68 N CA -0.424 52.601 53.050 -0.040 0.000 0.835 68 N CB -0.120 38.313 38.487 -0.089 0.000 0.989 68 N HN 0.009 nan 8.380 nan 0.000 0.478 69 N N 0.196 118.891 118.700 -0.009 0.000 2.472 69 N HA 0.180 4.921 4.740 0.001 0.000 0.289 69 N C -0.093 175.416 175.510 -0.001 0.000 1.156 69 N CA -0.485 52.562 53.050 -0.006 0.000 0.940 69 N CB 1.566 40.057 38.487 0.008 0.000 1.200 69 N HN 0.281 nan 8.380 nan 0.000 0.511 70 S N -0.581 115.117 115.700 -0.003 0.000 2.624 70 S HA 0.157 4.628 4.470 0.001 0.000 0.263 70 S C 0.690 175.293 174.600 0.005 0.000 1.287 70 S CA -0.307 57.892 58.200 -0.001 0.000 0.990 70 S CB 0.823 64.020 63.200 -0.004 0.000 0.950 70 S HN 0.526 nan 8.310 nan 0.000 0.561 71 E N 0.588 120.790 120.200 0.004 0.000 2.511 71 E HA 0.121 4.472 4.350 0.001 0.000 0.196 71 E C 1.244 177.848 176.600 0.007 0.000 1.066 71 E CA 0.237 56.641 56.400 0.007 0.000 0.871 71 E CB -0.255 29.446 29.700 0.002 0.000 0.863 71 E HN 0.758 nan 8.360 nan 0.000 0.520 72 G N 0.435 109.237 108.800 0.004 0.000 2.624 72 G HA2 0.167 4.128 3.960 0.001 0.000 0.217 72 G HA3 0.167 4.128 3.960 0.001 0.000 0.217 72 G C 1.028 175.931 174.900 0.005 0.000 1.506 72 G CA 0.215 45.317 45.100 0.003 0.000 1.072 72 G HN 0.186 nan 8.290 nan 0.000 0.568 73 A N -0.238 122.583 122.820 0.002 0.000 2.125 73 A HA -0.024 4.297 4.320 0.001 0.000 0.219 73 A C 1.810 179.396 177.584 0.003 0.000 1.156 73 A CA 2.159 54.197 52.037 0.003 0.000 0.671 73 A CB -0.372 18.627 19.000 -0.000 0.000 0.794 73 A HN 0.657 nan 8.150 nan 0.000 0.459 74 D N -1.030 119.371 120.400 0.002 0.000 2.369 74 D HA 0.280 4.921 4.640 0.001 0.000 0.211 74 D C 1.452 177.757 176.300 0.007 0.000 1.077 74 D CA 0.682 54.681 54.000 -0.000 0.000 0.842 74 D CB -0.126 40.669 40.800 -0.008 0.000 0.947 74 D HN 0.272 nan 8.370 nan 0.000 0.509 75 A N 0.829 123.659 122.820 0.016 0.000 2.093 75 A HA -0.222 4.099 4.320 0.001 0.000 0.222 75 A C 2.073 179.685 177.584 0.047 0.000 1.162 75 A CA 1.335 53.390 52.037 0.030 0.000 0.655 75 A CB -0.278 18.742 19.000 0.034 0.000 0.805 75 A HN 0.165 nan 8.150 nan 0.000 0.461 76 Q N -0.493 119.331 119.800 0.040 0.000 2.319 76 Q HA 0.054 4.395 4.340 0.001 0.000 0.209 76 Q C -0.009 176.004 176.000 0.022 0.000 0.884 76 Q CA 0.289 56.123 55.803 0.052 0.000 0.938 76 Q CB -0.307 28.462 28.738 0.052 0.000 1.098 76 Q HN 0.565 nan 8.270 nan 0.000 0.517 77 T N 1.011 115.567 114.554 0.002 0.000 2.822 77 T HA 0.217 4.568 4.350 0.001 0.000 0.288 77 T C 1.222 175.898 174.700 -0.041 0.000 0.991 77 T CA 1.127 63.213 62.100 -0.024 0.000 1.176 77 T CB 0.367 69.217 68.868 -0.030 0.000 0.951 77 T HN 0.566 nan 8.240 nan 0.000 0.526 78 G N 3.503 112.261 108.800 -0.070 0.000 2.199 78 G HA2 -0.268 3.693 3.960 0.001 0.000 0.254 78 G HA3 -0.268 3.693 3.960 0.001 0.000 0.254 78 G C 0.149 174.957 174.900 -0.152 0.000 0.982 78 G CA -0.440 44.594 45.100 -0.110 0.000 0.632 78 G HN 0.672 nan 8.290 nan 0.000 0.529 79 N N 1.705 120.334 118.700 -0.119 0.000 2.518 79 N HA 0.543 5.284 4.740 0.001 0.000 0.266 79 N C 0.315 175.613 175.510 -0.354 0.000 1.196 79 N CA 0.789 53.712 53.050 -0.212 0.000 0.947 79 N CB 0.877 39.371 38.487 0.011 0.000 1.098 79 N HN 0.865 nan 8.380 nan 0.000 0.450 80 K N -1.407 118.514 120.400 -0.800 0.000 2.660 80 K HA 0.305 4.626 4.320 0.001 0.000 0.285 80 K C -1.488 174.445 176.600 -1.111 0.000 0.997 80 K CA -0.839 55.036 56.287 -0.687 0.000 0.861 80 K CB 0.308 32.558 32.500 -0.416 0.000 1.469 80 K HN 0.193 nan 8.250 nan 0.000 0.395 81 T N 1.950 116.209 114.554 -0.492 0.000 2.780 81 T HA 0.238 4.588 4.350 0.001 0.000 0.294 81 T C 0.913 175.419 174.700 -0.323 0.000 0.949 81 T CA -0.460 61.468 62.100 -0.286 0.000 1.074 81 T CB 1.095 70.014 68.868 0.085 0.000 0.910 81 T HN 0.489 nan 8.240 nan 0.000 0.501 82 R N 1.834 122.103 120.500 -0.385 0.000 2.090 82 R HA 0.303 4.644 4.340 0.001 0.000 0.219 82 R C 0.107 176.246 176.300 -0.268 0.000 1.100 82 R CA 0.725 56.629 56.100 -0.326 0.000 0.991 82 R CB 0.160 30.273 30.300 -0.312 0.000 0.893 82 R HN 0.478 nan 8.270 nan 0.000 0.443 83 L N -1.120 119.957 121.223 -0.242 0.000 2.424 83 L HA 0.697 5.038 4.340 0.001 0.000 0.258 83 L C -1.441 175.370 176.870 -0.097 0.000 0.995 83 L CA -1.129 53.646 54.840 -0.109 0.000 0.821 83 L CB 2.478 44.534 42.059 -0.006 0.000 1.383 83 L HN -0.086 nan 8.230 nan 0.000 0.410 84 A N 2.698 125.529 122.820 0.018 0.000 2.512 84 A HA 0.759 5.080 4.320 0.001 0.000 0.290 84 A C -1.311 176.305 177.584 0.053 0.000 1.041 84 A CA -0.381 51.656 52.037 0.000 0.000 0.911 84 A CB 0.606 19.691 19.000 0.141 0.000 1.407 84 A HN 0.672 nan 8.150 nan 0.000 0.398 85 F N -0.295 119.651 119.950 -0.007 0.000 2.741 85 F HA 0.950 5.478 4.527 0.001 0.000 0.313 85 F C -0.336 175.450 175.800 -0.024 0.000 1.153 85 F CA -0.762 57.212 58.000 -0.042 0.000 0.931 85 F CB 1.040 39.998 39.000 -0.070 0.000 1.335 85 F HN 1.123 nan 8.300 nan 0.000 0.460 86 A N 0.244 123.174 122.820 0.184 0.000 2.498 86 A HA 1.013 5.334 4.320 0.001 0.000 0.298 86 A C -0.644 176.824 177.584 -0.193 0.000 1.075 86 A CA -0.369 51.662 52.037 -0.010 0.000 0.714 86 A CB 1.466 20.463 19.000 -0.005 0.000 1.299 86 A HN 2.010 nan 8.150 nan 0.000 0.407 87 G N -0.755 107.650 108.800 -0.658 0.000 2.645 87 G HA2 0.623 4.584 3.960 0.001 0.000 0.292 87 G HA3 0.623 4.584 3.960 0.001 0.000 0.292 87 G C -1.952 172.585 174.900 -0.605 0.000 1.415 87 G CA -0.568 44.036 45.100 -0.826 0.000 0.785 87 G HN 0.813 nan 8.290 nan 0.000 0.483 88 L N -0.351 120.853 121.223 -0.031 0.000 2.393 88 L HA 0.724 5.064 4.340 0.001 0.000 0.260 88 L C -0.431 176.708 176.870 0.449 0.000 1.002 88 L CA -0.809 54.176 54.840 0.241 0.000 0.818 88 L CB 2.857 45.027 42.059 0.185 0.000 1.369 88 L HN 0.556 nan 8.230 nan 0.000 0.412 89 K N 1.247 121.879 120.400 0.386 0.000 2.507 89 K HA 0.422 4.743 4.320 0.001 0.000 0.252 89 K C -1.970 174.825 176.600 0.326 0.000 0.943 89 K CA -0.597 55.882 56.287 0.320 0.000 0.808 89 K CB 1.348 33.984 32.500 0.228 0.000 1.142 89 K HN 0.392 nan 8.250 nan 0.000 0.426 90 Y N 3.077 123.463 120.300 0.144 0.000 2.334 90 Y HA 0.451 5.002 4.550 0.001 0.000 0.336 90 Y C -0.340 175.617 175.900 0.095 0.000 0.960 90 Y CA -1.613 56.558 58.100 0.119 0.000 1.164 90 Y CB 1.058 39.596 38.460 0.130 0.000 1.155 90 Y HN 0.770 nan 8.280 nan 0.000 0.478 91 A N 5.214 128.071 122.820 0.062 0.000 2.592 91 A HA 0.013 4.334 4.320 0.001 0.000 0.250 91 A C 0.946 178.468 177.584 -0.104 0.000 1.017 91 A CA 1.368 53.382 52.037 -0.039 0.000 0.794 91 A CB -0.436 18.536 19.000 -0.046 0.000 0.917 91 A HN 0.947 nan 8.150 nan 0.000 0.515 92 D N 0.177 120.550 120.400 -0.045 0.000 2.880 92 D HA -0.203 4.437 4.640 0.001 0.000 0.198 92 D C 0.958 177.262 176.300 0.006 0.000 1.059 92 D CA 1.652 55.633 54.000 -0.031 0.000 1.019 92 D CB -1.399 39.406 40.800 0.009 0.000 1.112 92 D HN 0.480 nan 8.370 nan 0.000 0.424 93 V N -0.599 119.341 119.914 0.043 0.000 2.878 93 V HA 0.391 4.512 4.120 0.001 0.000 0.250 93 V C 1.643 177.814 176.094 0.128 0.000 1.075 93 V CA 1.607 64.032 62.300 0.207 0.000 1.096 93 V CB 0.365 32.343 31.823 0.258 0.000 0.724 93 V HN 0.636 nan 8.190 nan 0.000 0.467 94 G N 0.404 109.220 108.800 0.027 0.000 2.280 94 G HA2 0.176 4.137 3.960 0.001 0.000 0.277 94 G HA3 0.176 4.137 3.960 0.001 0.000 0.277 94 G C -0.476 174.465 174.900 0.068 0.000 1.288 94 G CA -0.085 44.952 45.100 -0.106 0.000 1.075 94 G HN 1.148 nan 8.290 nan 0.000 0.480 95 S N -1.332 114.386 115.700 0.030 0.000 2.566 95 S HA 0.663 5.134 4.470 0.001 0.000 0.273 95 S C -1.382 173.438 174.600 0.367 0.000 1.157 95 S CA -0.434 57.903 58.200 0.228 0.000 0.938 95 S CB 1.883 65.162 63.200 0.131 0.000 1.087 95 S HN 1.936 nan 8.310 nan 0.000 0.474 96 F N 3.074 123.207 119.950 0.305 0.000 2.444 96 F HA 0.691 5.219 4.527 0.001 0.000 0.342 96 F C -1.009 174.927 175.800 0.226 0.000 1.121 96 F CA -0.752 57.420 58.000 0.287 0.000 0.997 96 F CB 1.367 40.533 39.000 0.277 0.000 1.130 96 F HN 0.841 nan 8.300 nan 0.000 0.454 97 D N 4.182 124.266 120.400 -0.527 0.000 2.879 97 D HA 0.338 4.979 4.640 0.001 0.000 0.236 97 D C -1.898 174.084 176.300 -0.530 0.000 1.171 97 D CA -0.530 53.185 54.000 -0.474 0.000 0.868 97 D CB 1.596 42.312 40.800 -0.140 0.000 1.598 97 D HN 0.410 nan 8.370 nan 0.000 0.497 98 Y N 1.485 121.515 120.300 -0.449 0.000 2.485 98 Y HA 0.741 5.292 4.550 0.001 0.000 0.345 98 Y C 0.418 176.313 175.900 -0.007 0.000 0.998 98 Y CA 0.493 58.465 58.100 -0.213 0.000 1.059 98 Y CB 1.914 40.298 38.460 -0.127 0.000 1.234 98 Y HN 0.949 nan 8.280 nan 0.000 0.461 99 G N 3.840 112.113 108.800 -0.879 0.000 2.278 99 G HA2 0.003 3.964 3.960 0.001 0.000 0.265 99 G HA3 0.003 3.964 3.960 0.001 0.000 0.265 99 G C -1.632 173.050 174.900 -0.363 0.000 1.329 99 G CA -1.041 43.726 45.100 -0.554 0.000 1.017 99 G HN 0.792 nan 8.290 nan 0.000 0.472 100 R N 0.934 121.347 120.500 -0.144 0.000 2.296 100 R HA 0.532 4.873 4.340 0.001 0.000 0.323 100 R C -0.363 175.924 176.300 -0.022 0.000 1.067 100 R CA -0.084 55.950 56.100 -0.109 0.000 0.946 100 R CB 0.110 30.355 30.300 -0.092 0.000 0.991 100 R HN 0.605 nan 8.270 nan 0.000 0.448 101 N N 2.598 121.217 118.700 -0.136 0.000 3.243 101 N HA 0.195 4.936 4.740 0.001 0.000 0.280 101 N C -1.726 173.650 175.510 -0.224 0.000 1.545 101 N CA -0.708 52.245 53.050 -0.163 0.000 0.854 101 N CB 0.645 38.937 38.487 -0.324 0.000 1.612 101 N HN 0.333 nan 8.380 nan 0.000 0.577 102 Y N 0.455 120.657 120.300 -0.163 0.000 2.359 102 Y HA 0.371 4.922 4.550 0.002 0.000 0.330 102 Y C 1.539 177.419 175.900 -0.033 0.000 1.143 102 Y CA 0.271 58.283 58.100 -0.147 0.000 1.318 102 Y CB 0.549 38.883 38.460 -0.209 0.000 1.234 102 Y HN 0.454 nan 8.280 nan 0.000 0.522 103 G N 1.435 110.342 108.800 0.178 0.000 2.483 103 G HA2 0.275 4.236 3.960 0.001 0.000 0.248 103 G HA3 0.275 4.236 3.960 0.001 0.000 0.248 103 G C 0.950 176.037 174.900 0.312 0.000 1.248 103 G CA -0.240 45.013 45.100 0.254 0.000 0.838 103 G HN 0.761 nan 8.290 nan 0.000 0.566 104 V N 1.351 121.441 119.914 0.293 0.000 2.380 104 V HA -0.200 3.921 4.120 0.001 0.000 0.251 104 V C 2.654 178.844 176.094 0.162 0.000 1.063 104 V CA 1.819 64.224 62.300 0.175 0.000 1.055 104 V CB -1.116 30.755 31.823 0.081 0.000 0.657 104 V HN 0.418 nan 8.190 nan 0.000 0.455 105 V N -0.684 119.346 119.914 0.194 0.000 3.078 105 V HA -0.200 3.921 4.120 0.001 0.000 0.265 105 V C 2.264 178.440 176.094 0.137 0.000 1.122 105 V CA 1.919 64.304 62.300 0.142 0.000 1.141 105 V CB -1.376 30.534 31.823 0.145 0.000 0.735 105 V HN 0.663 nan 8.190 nan 0.000 0.498 106 Y N 1.442 121.804 120.300 0.103 0.000 2.293 106 Y HA -0.202 4.349 4.550 0.001 0.000 0.291 106 Y C 2.243 178.142 175.900 -0.002 0.000 1.137 106 Y CA 1.583 59.725 58.100 0.070 0.000 1.202 106 Y CB -0.140 38.406 38.460 0.144 0.000 0.990 106 Y HN 0.322 nan 8.280 nan 0.000 0.537 107 D N 0.112 120.531 120.400 0.032 0.000 2.157 107 D HA -0.296 4.345 4.640 0.001 0.000 0.191 107 D C 2.202 178.378 176.300 -0.207 0.000 1.004 107 D CA 1.830 55.794 54.000 -0.060 0.000 0.854 107 D CB -0.548 40.247 40.800 -0.009 0.000 0.936 107 D HN 0.497 nan 8.370 nan 0.000 0.446 108 A N 0.260 122.957 122.820 -0.204 0.000 1.855 108 A HA -0.017 4.304 4.320 0.001 0.000 0.213 108 A C 2.395 179.788 177.584 -0.319 0.000 1.195 108 A CA 0.577 52.432 52.037 -0.303 0.000 0.610 108 A CB -0.804 18.106 19.000 -0.149 0.000 0.837 108 A HN 0.208 nan 8.150 nan 0.000 0.444 109 L N -0.093 120.957 121.223 -0.287 0.000 2.349 109 L HA -0.152 4.188 4.340 0.001 0.000 0.220 109 L C 2.609 179.238 176.870 -0.402 0.000 1.130 109 L CA 0.715 55.383 54.840 -0.287 0.000 0.791 109 L CB -0.508 41.425 42.059 -0.210 0.000 0.918 109 L HN 0.533 nan 8.230 nan 0.000 0.444 110 G N -1.309 107.108 108.800 -0.639 0.000 2.408 110 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 110 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 110 G C 1.241 176.130 174.900 -0.018 0.000 1.150 110 G CA 0.221 45.016 45.100 -0.509 0.000 0.776 110 G HN 0.216 nan 8.290 nan 0.000 0.542 111 Y N 2.046 122.275 120.300 -0.119 0.000 2.173 111 Y HA -0.202 4.349 4.550 0.001 0.000 0.282 111 Y C 3.036 179.001 175.900 0.109 0.000 1.192 111 Y CA 1.472 59.591 58.100 0.031 0.000 1.176 111 Y CB -0.855 37.615 38.460 0.017 0.000 0.969 111 Y HN 0.338 nan 8.280 nan 0.000 0.519 112 T N -3.675 110.991 114.554 0.187 0.000 3.176 112 T HA 0.112 4.463 4.350 0.001 0.000 0.263 112 T C 0.551 175.297 174.700 0.077 0.000 1.021 112 T CA 0.138 62.322 62.100 0.141 0.000 0.905 112 T CB 0.035 68.966 68.868 0.105 0.000 1.057 112 T HN -0.016 nan 8.240 nan 0.000 0.558 113 D N 1.095 121.519 120.400 0.039 0.000 2.706 113 D HA 0.236 4.876 4.640 0.001 0.000 0.236 113 D C 0.886 177.180 176.300 -0.010 0.000 1.231 113 D CA -0.239 53.780 54.000 0.032 0.000 0.828 113 D CB 0.113 40.947 40.800 0.057 0.000 1.015 113 D HN 0.210 nan 8.370 nan 0.000 0.484 114 M N -0.090 119.487 119.600 -0.039 0.000 2.428 114 M HA 0.175 4.656 4.480 0.001 0.000 0.239 114 M C 0.591 176.840 176.300 -0.086 0.000 1.121 114 M CA -0.044 55.178 55.300 -0.130 0.000 1.019 114 M CB -0.296 32.126 32.600 -0.297 0.000 1.485 114 M HN 0.030 nan 8.290 nan 0.000 0.484 115 L N 1.004 122.208 121.223 -0.033 0.000 2.464 115 L HA 0.060 4.401 4.340 0.001 0.000 0.264 115 L C -0.860 175.923 176.870 -0.146 0.000 1.199 115 L CA -1.243 53.577 54.840 -0.034 0.000 0.818 115 L CB -0.233 41.853 42.059 0.045 0.000 1.102 115 L HN -0.008 nan 8.230 nan 0.000 0.473 116 P HA -0.123 nan 4.420 nan 0.000 0.216 116 P C 0.786 177.579 177.300 -0.845 0.000 1.153 116 P CA 0.952 63.732 63.100 -0.533 0.000 0.844 116 P CB 0.409 31.840 31.700 -0.447 0.000 0.787 117 E N -2.452 117.373 120.200 -0.626 0.000 2.444 117 E HA 0.176 4.527 4.350 0.001 0.000 0.203 117 E C 0.489 176.713 176.600 -0.628 0.000 0.847 117 E CA 0.229 56.197 56.400 -0.720 0.000 1.142 117 E CB -0.102 29.018 29.700 -0.966 0.000 1.125 117 E HN -0.039 nan 8.360 nan 0.000 0.521 118 F N 0.133 120.058 119.950 -0.042 0.000 2.476 118 F HA 0.749 5.277 4.527 0.001 0.000 0.358 118 F C 1.153 176.979 175.800 0.043 0.000 1.091 118 F CA 0.011 58.023 58.000 0.020 0.000 1.131 118 F CB 0.269 39.297 39.000 0.046 0.000 1.653 118 F HN 0.145 nan 8.300 nan 0.000 0.518 119 G N -1.252 107.762 108.800 0.356 0.000 2.592 119 G HA2 0.404 4.365 3.960 0.001 0.000 0.684 119 G HA3 0.404 4.365 3.960 0.001 0.000 0.684 119 G C 0.220 175.223 174.900 0.172 0.000 1.291 119 G CA -0.215 45.047 45.100 0.270 0.000 0.891 119 G HN 1.743 nan 8.290 nan 0.000 0.544 120 G N -0.716 108.151 108.800 0.112 0.000 2.441 120 G HA2 -0.129 3.832 3.960 0.001 0.000 0.298 120 G HA3 -0.129 3.832 3.960 0.001 0.000 0.298 120 G C 0.640 175.537 174.900 -0.005 0.000 0.949 120 G CA 1.385 46.516 45.100 0.051 0.000 1.072 120 G HN 1.309 nan 8.290 nan 0.000 0.512 121 D N -0.531 119.866 120.400 -0.005 0.000 2.351 121 D HA -0.019 4.622 4.640 0.001 0.000 0.216 121 D C 2.552 178.609 176.300 -0.407 0.000 0.968 121 D CA 1.721 55.658 54.000 -0.105 0.000 0.899 121 D CB 0.029 40.858 40.800 0.048 0.000 0.907 121 D HN 0.631 nan 8.370 nan 0.000 0.514 122 T N -2.845 111.548 114.554 -0.268 0.000 3.065 122 T HA 0.254 4.605 4.350 0.001 0.000 0.252 122 T C 1.296 175.891 174.700 -0.175 0.000 1.099 122 T CA 0.004 61.963 62.100 -0.235 0.000 1.063 122 T CB 0.150 68.998 68.868 -0.033 0.000 0.948 122 T HN 0.062 nan 8.240 nan 0.000 0.506 123 A N 1.517 124.265 122.820 -0.120 0.000 3.063 123 A HA 0.487 4.808 4.320 0.001 0.000 0.263 123 A C -0.614 176.977 177.584 0.011 0.000 1.736 123 A CA -0.714 51.382 52.037 0.097 0.000 1.408 123 A CB -1.340 17.858 19.000 0.329 0.000 1.108 123 A HN 0.552 nan 8.150 nan 0.000 0.621 124 Y N 0.718 121.070 120.300 0.086 0.000 2.425 124 Y HA 0.156 4.707 4.550 0.002 0.000 0.331 124 Y C 1.270 177.159 175.900 -0.018 0.000 1.157 124 Y CA 0.405 58.524 58.100 0.033 0.000 1.372 124 Y CB 0.751 39.236 38.460 0.042 0.000 1.253 124 Y HN 0.467 nan 8.280 nan 0.000 0.536 125 S N 3.581 119.330 115.700 0.082 0.000 2.537 125 S HA -0.041 4.430 4.470 0.001 0.000 0.286 125 S C 0.141 174.719 174.600 -0.036 0.000 1.299 125 S CA -0.185 57.993 58.200 -0.037 0.000 1.067 125 S CB -0.070 63.075 63.200 -0.091 0.000 0.864 125 S HN 0.808 nan 8.310 nan 0.000 0.494 126 D N 0.975 121.311 120.400 -0.105 0.000 2.945 126 D HA -0.163 4.478 4.640 0.001 0.000 0.225 126 D C -0.497 175.692 176.300 -0.185 0.000 1.158 126 D CA 0.918 54.825 54.000 -0.155 0.000 0.805 126 D CB -0.806 39.907 40.800 -0.144 0.000 1.098 126 D HN 0.661 nan 8.370 nan 0.000 0.426 127 D N -0.779 119.563 120.400 -0.096 0.000 2.590 127 D HA 0.341 4.982 4.640 0.001 0.000 0.280 127 D C 0.840 177.145 176.300 0.008 0.000 1.197 127 D CA -0.458 53.511 54.000 -0.051 0.000 0.967 127 D CB -0.150 40.736 40.800 0.143 0.000 0.987 127 D HN 0.002 nan 8.370 nan 0.000 0.508 128 F N 0.019 119.862 119.950 -0.178 0.000 2.640 128 F HA -0.401 4.127 4.527 0.001 0.000 0.227 128 F C 1.085 176.656 175.800 -0.380 0.000 1.481 128 F CA 1.245 59.015 58.000 -0.383 0.000 1.964 128 F CB -1.184 37.617 39.000 -0.333 0.000 0.564 128 F HN 0.183 nan 8.300 nan 0.000 0.224 129 F N 0.469 120.554 119.950 0.225 0.000 2.645 129 F HA 0.324 4.852 4.527 0.001 0.000 0.300 129 F C 1.429 177.318 175.800 0.148 0.000 1.115 129 F CA 0.423 58.502 58.000 0.133 0.000 1.355 129 F CB -0.157 38.888 39.000 0.076 0.000 1.026 129 F HN 0.226 nan 8.300 nan 0.000 0.536 130 V N -3.516 116.572 119.914 0.290 0.000 3.523 130 V HA 0.641 4.762 4.120 0.001 0.000 0.255 130 V C 0.919 177.210 176.094 0.328 0.000 1.226 130 V CA 0.680 63.161 62.300 0.303 0.000 1.092 130 V CB -0.122 31.864 31.823 0.271 0.000 0.817 130 V HN 0.108 nan 8.190 nan 0.000 0.458 131 G N -0.145 108.763 108.800 0.180 0.000 3.086 131 G HA2 0.531 4.492 3.960 0.001 0.000 0.282 131 G HA3 0.531 4.492 3.960 0.001 0.000 0.282 131 G C -1.075 173.704 174.900 -0.201 0.000 1.343 131 G CA -1.404 43.717 45.100 0.035 0.000 0.895 131 G HN 0.222 nan 8.290 nan 0.000 0.557 132 R N -0.372 119.842 120.500 -0.477 0.000 2.484 132 R HA 0.374 4.715 4.340 0.001 0.000 0.293 132 R C -0.041 176.066 176.300 -0.321 0.000 1.023 132 R CA 0.120 55.858 56.100 -0.605 0.000 1.037 132 R CB 0.556 30.456 30.300 -0.667 0.000 0.951 132 R HN 0.491 nan 8.270 nan 0.000 0.418 133 V N -0.791 118.961 119.914 -0.269 0.000 3.130 133 V HA 0.799 4.920 4.120 0.001 0.000 0.310 133 V C 0.093 176.075 176.094 -0.187 0.000 1.158 133 V CA -1.155 61.021 62.300 -0.207 0.000 1.029 133 V CB 2.032 33.740 31.823 -0.192 0.000 1.057 133 V HN 0.749 nan 8.190 nan 0.000 0.436 134 G N -0.091 108.608 108.800 -0.168 0.000 2.348 134 G HA2 0.604 4.565 3.960 0.001 0.000 0.312 134 G HA3 0.604 4.565 3.960 0.001 0.000 0.312 134 G C 0.757 175.570 174.900 -0.144 0.000 1.126 134 G CA -0.162 44.848 45.100 -0.151 0.000 0.865 134 G HN 2.445 nan 8.290 nan 0.000 0.474 135 G N -0.320 108.343 108.800 -0.228 0.000 2.333 135 G HA2 0.092 4.053 3.960 0.001 0.000 0.296 135 G HA3 0.092 4.053 3.960 0.001 0.000 0.296 135 G C 0.073 174.933 174.900 -0.067 0.000 1.059 135 G CA 0.223 45.166 45.100 -0.263 0.000 1.050 135 G HN 1.893 nan 8.290 nan 0.000 0.508 136 V N -1.967 117.845 119.914 -0.170 0.000 2.357 136 V HA 0.892 5.012 4.120 0.001 0.000 0.284 136 V C 0.589 176.802 176.094 0.199 0.000 1.018 136 V CA -0.836 61.510 62.300 0.077 0.000 0.841 136 V CB 1.312 33.146 31.823 0.018 0.000 0.991 136 V HN 1.664 nan 8.190 nan 0.000 0.437 137 A N 3.962 127.099 122.820 0.527 0.000 2.409 137 A HA 0.711 5.032 4.320 0.001 0.000 0.267 137 A C 0.489 178.346 177.584 0.456 0.000 1.127 137 A CA -0.094 52.308 52.037 0.608 0.000 0.795 137 A CB 0.117 19.681 19.000 0.939 0.000 1.061 137 A HN 1.008 nan 8.150 nan 0.000 0.502 138 T N 2.564 117.244 114.554 0.209 0.000 2.949 138 T HA 0.395 4.746 4.350 0.001 0.000 0.300 138 T C -1.200 173.696 174.700 0.328 0.000 0.988 138 T CA -0.131 62.071 62.100 0.170 0.000 0.993 138 T CB 0.628 69.499 68.868 0.004 0.000 0.984 138 T HN 0.522 nan 8.240 nan 0.000 0.442 139 Y N 3.870 124.328 120.300 0.262 0.000 2.328 139 Y HA 0.653 5.204 4.550 0.001 0.000 0.337 139 Y C -0.218 175.706 175.900 0.039 0.000 1.008 139 Y CA -1.047 57.207 58.100 0.257 0.000 1.129 139 Y CB 0.782 39.428 38.460 0.310 0.000 1.185 139 Y HN 0.508 nan 8.280 nan 0.000 0.476 140 R N 5.352 125.398 120.500 -0.756 0.000 2.575 140 R HA 0.336 4.677 4.340 0.001 0.000 0.293 140 R C -1.402 174.293 176.300 -1.009 0.000 0.983 140 R CA -0.991 54.661 56.100 -0.747 0.000 0.887 140 R CB 1.858 31.940 30.300 -0.362 0.000 1.184 140 R HN 0.710 nan 8.270 nan 0.000 0.445 141 N N 1.044 119.050 118.700 -1.156 0.000 2.284 141 N HA 0.251 4.992 4.740 0.001 0.000 0.300 141 N C -1.393 173.706 175.510 -0.685 0.000 1.047 141 N CA -0.247 52.145 53.050 -1.096 0.000 0.821 141 N CB 2.243 39.717 38.487 -1.690 0.000 1.337 141 N HN 0.379 nan 8.380 nan 0.000 0.482 142 S N 2.130 117.557 115.700 -0.456 0.000 2.449 142 S HA 0.327 4.798 4.470 0.001 0.000 0.310 142 S C -0.103 174.417 174.600 -0.133 0.000 1.096 142 S CA -0.485 57.575 58.200 -0.235 0.000 1.095 142 S CB 0.327 63.425 63.200 -0.171 0.000 1.007 142 S HN 0.711 nan 8.310 nan 0.000 0.474 143 N N 2.082 120.778 118.700 -0.007 0.000 2.740 143 N HA -0.209 4.532 4.740 0.001 0.000 0.248 143 N C -0.231 175.409 175.510 0.218 0.000 1.062 143 N CA 0.531 53.646 53.050 0.109 0.000 0.704 143 N CB -1.482 37.052 38.487 0.078 0.000 0.968 143 N HN 0.823 nan 8.380 nan 0.000 0.547 144 F N 0.230 120.227 119.950 0.078 0.000 2.547 144 F HA -0.336 4.191 4.527 0.001 0.000 0.192 144 F C 0.104 176.092 175.800 0.313 0.000 1.038 144 F CA 1.359 59.484 58.000 0.208 0.000 0.852 144 F CB -1.537 37.649 39.000 0.311 0.000 0.753 144 F HN 0.293 nan 8.300 nan 0.000 0.840 145 F N -0.020 119.911 119.950 -0.031 0.000 3.043 145 F HA -0.190 4.338 4.527 0.001 0.000 0.290 145 F C 1.415 177.242 175.800 0.045 0.000 0.844 145 F CA 1.192 59.172 58.000 -0.033 0.000 1.184 145 F CB -1.527 37.418 39.000 -0.091 0.000 1.246 145 F HN 0.920 nan 8.300 nan 0.000 0.536 146 G N -0.773 108.120 108.800 0.155 0.000 2.159 146 G HA2 -0.330 3.631 3.960 0.001 0.000 0.256 146 G HA3 -0.330 3.631 3.960 0.001 0.000 0.256 146 G C 0.739 175.736 174.900 0.162 0.000 0.977 146 G CA 0.366 45.542 45.100 0.127 0.000 0.652 146 G HN 0.571 nan 8.290 nan 0.000 0.531 147 L N -0.877 120.491 121.223 0.241 0.000 2.425 147 L HA 0.362 4.703 4.340 0.001 0.000 0.215 147 L C 0.645 177.637 176.870 0.203 0.000 1.065 147 L CA 0.389 55.368 54.840 0.231 0.000 0.842 147 L CB 0.444 42.687 42.059 0.305 0.000 1.033 147 L HN 0.096 nan 8.230 nan 0.000 0.474 148 V N 0.035 120.097 119.914 0.246 0.000 2.376 148 V HA 0.255 4.376 4.120 0.001 0.000 0.287 148 V C -0.783 175.447 176.094 0.226 0.000 1.015 148 V CA -0.918 61.508 62.300 0.211 0.000 0.834 148 V CB 1.508 33.442 31.823 0.185 0.000 1.001 148 V HN 0.031 nan 8.190 nan 0.000 0.428 149 D N 4.112 124.630 120.400 0.197 0.000 2.412 149 D HA 0.357 4.998 4.640 0.001 0.000 0.257 149 D C 1.216 177.632 176.300 0.194 0.000 1.217 149 D CA 1.951 56.053 54.000 0.169 0.000 0.897 149 D CB 1.385 42.271 40.800 0.143 0.000 1.132 149 D HN 1.040 nan 8.370 nan 0.000 0.493 150 G N 2.488 111.357 108.800 0.115 0.000 2.195 150 G HA2 -0.258 3.703 3.960 0.001 0.000 0.224 150 G HA3 -0.258 3.703 3.960 0.001 0.000 0.224 150 G C 0.120 175.113 174.900 0.155 0.000 0.990 150 G CA -0.216 44.877 45.100 -0.012 0.000 0.639 150 G HN 0.474 nan 8.290 nan 0.000 0.514 151 L N 2.324 123.751 121.223 0.340 0.000 2.265 151 L HA 0.697 5.038 4.340 0.001 0.000 0.289 151 L C -0.529 176.512 176.870 0.285 0.000 1.033 151 L CA -0.959 54.124 54.840 0.406 0.000 0.814 151 L CB 0.753 43.041 42.059 0.381 0.000 1.203 151 L HN 0.216 nan 8.230 nan 0.000 0.423 152 N N 5.012 123.856 118.700 0.240 0.000 2.240 152 N HA 0.578 5.319 4.740 0.001 0.000 0.302 152 N C -1.207 174.443 175.510 0.233 0.000 1.106 152 N CA -0.270 52.859 53.050 0.132 0.000 0.778 152 N CB 2.356 40.852 38.487 0.015 0.000 1.431 152 N HN 0.475 nan 8.380 nan 0.000 0.479 153 F N -0.883 119.082 119.950 0.025 0.000 2.650 153 F HA 0.947 5.475 4.527 0.001 0.000 0.320 153 F C -1.248 174.519 175.800 -0.054 0.000 1.091 153 F CA -1.156 56.860 58.000 0.026 0.000 0.962 153 F CB 1.344 40.406 39.000 0.104 0.000 1.363 153 F HN 0.505 nan 8.300 nan 0.000 0.482 154 A N 1.090 124.000 122.820 0.150 0.000 2.549 154 A HA 0.734 5.055 4.320 0.001 0.000 0.297 154 A C -2.022 175.672 177.584 0.183 0.000 1.061 154 A CA -0.470 51.572 52.037 0.008 0.000 0.690 154 A CB 1.615 20.580 19.000 -0.059 0.000 1.287 154 A HN 1.926 nan 8.150 nan 0.000 0.402 155 V N 1.506 121.524 119.914 0.173 0.000 2.638 155 V HA 0.812 4.933 4.120 0.001 0.000 0.306 155 V C -0.891 175.107 176.094 -0.161 0.000 1.052 155 V CA -0.233 62.120 62.300 0.088 0.000 0.885 155 V CB 1.546 33.497 31.823 0.213 0.000 0.999 155 V HN 1.112 nan 8.190 nan 0.000 0.424 156 Q N 4.941 124.580 119.800 -0.269 0.000 2.331 156 Q HA 0.558 4.899 4.340 0.001 0.000 0.272 156 Q C -2.248 173.615 176.000 -0.228 0.000 1.062 156 Q CA -0.700 54.938 55.803 -0.275 0.000 0.806 156 Q CB 2.478 31.237 28.738 0.036 0.000 1.312 156 Q HN 0.851 nan 8.270 nan 0.000 0.431 157 Y N 2.426 122.913 120.300 0.311 0.000 2.352 157 Y HA 0.496 5.047 4.550 0.001 0.000 0.339 157 Y C -0.564 175.503 175.900 0.280 0.000 0.992 157 Y CA -1.173 57.102 58.100 0.292 0.000 1.100 157 Y CB 1.306 39.916 38.460 0.249 0.000 1.192 157 Y HN 0.476 nan 8.280 nan 0.000 0.458 158 L N 3.724 125.180 121.223 0.389 0.000 2.276 158 L HA 0.745 5.085 4.340 0.001 0.000 0.286 158 L C 0.298 177.278 176.870 0.184 0.000 1.024 158 L CA -0.453 54.515 54.840 0.213 0.000 0.826 158 L CB 0.585 42.656 42.059 0.019 0.000 1.211 158 L HN 0.785 nan 8.230 nan 0.000 0.422 159 G N 3.528 112.437 108.800 0.182 0.000 2.491 159 G HA2 0.128 4.089 3.960 0.001 0.000 0.242 159 G HA3 0.128 4.089 3.960 0.001 0.000 0.242 159 G C -0.396 174.551 174.900 0.079 0.000 1.266 159 G CA -0.572 44.618 45.100 0.149 0.000 0.844 159 G HN 0.835 nan 8.290 nan 0.000 0.571 160 K N 0.664 121.105 120.400 0.069 0.000 2.448 160 K HA 0.040 4.361 4.320 0.001 0.000 0.278 160 K C -0.320 176.288 176.600 0.013 0.000 1.009 160 K CA 0.177 56.487 56.287 0.038 0.000 0.995 160 K CB 0.104 32.631 32.500 0.045 0.000 0.917 160 K HN 0.535 nan 8.250 nan 0.000 0.481 161 N N 3.266 121.952 118.700 -0.023 0.000 2.617 161 N HA 0.084 4.825 4.740 0.001 0.000 0.263 161 N C -1.755 173.731 175.510 -0.041 0.000 1.074 161 N CA -0.450 52.576 53.050 -0.039 0.000 0.841 161 N CB 1.462 39.902 38.487 -0.078 0.000 1.221 161 N HN 0.496 nan 8.380 nan 0.000 0.529 162 E N 2.405 122.594 120.200 -0.018 0.000 1.936 162 E HA 0.185 4.536 4.350 0.001 0.000 0.267 162 E C -0.163 176.427 176.600 -0.017 0.000 1.076 162 E CA -0.108 56.285 56.400 -0.012 0.000 0.870 162 E CB 0.625 30.326 29.700 0.002 0.000 1.093 162 E HN 0.329 nan 8.360 nan 0.000 0.411 163 R N 1.380 121.863 120.500 -0.028 0.000 2.700 163 R HA 0.202 4.543 4.340 0.001 0.000 0.253 163 R C 0.490 176.777 176.300 -0.021 0.000 1.091 163 R CA -0.897 55.186 56.100 -0.029 0.000 1.104 163 R CB 0.638 30.910 30.300 -0.046 0.000 1.202 163 R HN 0.312 nan 8.270 nan 0.000 0.532 164 D N 0.613 121.000 120.400 -0.023 0.000 2.309 164 D HA -0.045 4.596 4.640 0.001 0.000 0.212 164 D C -0.015 176.272 176.300 -0.021 0.000 0.968 164 D CA 1.327 55.316 54.000 -0.019 0.000 0.882 164 D CB 0.211 40.999 40.800 -0.020 0.000 0.918 164 D HN 0.396 nan 8.370 nan 0.000 0.503 165 T N -0.888 113.651 114.554 -0.026 0.000 2.912 165 T HA 0.553 4.904 4.350 0.001 0.000 0.288 165 T C 1.189 175.883 174.700 -0.011 0.000 1.030 165 T CA -0.453 61.630 62.100 -0.028 0.000 1.020 165 T CB 2.263 71.104 68.868 -0.044 0.000 1.056 165 T HN -0.135 nan 8.240 nan 0.000 0.480 166 A N 1.621 124.440 122.820 -0.002 0.000 1.873 166 A HA -0.071 4.250 4.320 0.001 0.000 0.215 166 A C 2.252 179.891 177.584 0.093 0.000 1.186 166 A CA 1.666 53.736 52.037 0.055 0.000 0.616 166 A CB -0.608 18.412 19.000 0.034 0.000 0.823 166 A HN 0.739 nan 8.150 nan 0.000 0.442 167 R N -0.022 120.469 120.500 -0.014 0.000 2.091 167 R HA -0.065 4.275 4.340 0.001 0.000 0.238 167 R C 1.470 177.769 176.300 -0.002 0.000 1.136 167 R CA 1.650 57.735 56.100 -0.025 0.000 0.959 167 R CB -0.245 29.982 30.300 -0.121 0.000 0.856 167 R HN 0.342 nan 8.270 nan 0.000 0.437 168 R N 0.307 120.777 120.500 -0.051 0.000 2.388 168 R HA 0.284 4.625 4.340 0.001 0.000 0.247 168 R C -0.106 176.118 176.300 -0.127 0.000 0.931 168 R CA 0.028 56.071 56.100 -0.096 0.000 1.082 168 R CB 0.351 30.599 30.300 -0.086 0.000 1.135 168 R HN 0.075 nan 8.270 nan 0.000 0.525 169 S N 1.829 117.461 115.700 -0.113 0.000 2.722 169 S HA 0.488 4.959 4.470 0.001 0.000 0.292 169 S C 0.006 174.433 174.600 -0.288 0.000 1.135 169 S CA -0.681 57.439 58.200 -0.133 0.000 1.003 169 S CB 1.524 64.697 63.200 -0.046 0.000 1.067 169 S HN 0.442 nan 8.310 nan 0.000 0.546 170 N N -0.450 118.110 118.700 -0.233 0.000 3.043 170 N HA 0.291 5.032 4.740 0.001 0.000 0.243 170 N C -0.419 175.077 175.510 -0.024 0.000 1.347 170 N CA -0.920 51.975 53.050 -0.259 0.000 0.896 170 N CB 0.881 39.028 38.487 -0.567 0.000 1.501 170 N HN 0.623 nan 8.380 nan 0.000 0.504 171 G N -0.171 108.703 108.800 0.123 0.000 2.574 171 G HA2 0.292 4.253 3.960 0.001 0.000 0.248 171 G HA3 0.292 4.253 3.960 0.001 0.000 0.248 171 G C -0.634 174.327 174.900 0.102 0.000 1.422 171 G CA -0.256 44.906 45.100 0.104 0.000 1.051 171 G HN 0.617 nan 8.290 nan 0.000 0.560 172 D N -0.420 120.044 120.400 0.107 0.000 2.283 172 D HA 0.563 5.204 4.640 0.001 0.000 0.248 172 D C 0.382 176.786 176.300 0.172 0.000 1.072 172 D CA 0.537 54.614 54.000 0.128 0.000 0.929 172 D CB 1.525 42.393 40.800 0.114 0.000 1.182 172 D HN 0.609 nan 8.370 nan 0.000 0.433 173 G N -0.691 108.251 108.800 0.237 0.000 2.601 173 G HA2 0.523 4.484 3.960 0.001 0.000 0.291 173 G HA3 0.523 4.484 3.960 0.001 0.000 0.291 173 G C -1.576 173.601 174.900 0.462 0.000 1.456 173 G CA -0.445 44.874 45.100 0.365 0.000 0.804 173 G HN 0.328 nan 8.290 nan 0.000 0.499 174 V N -0.760 119.398 119.914 0.407 0.000 2.962 174 V HA 1.019 5.140 4.120 0.001 0.000 0.313 174 V C 0.528 176.539 176.094 -0.138 0.000 1.099 174 V CA 0.122 62.566 62.300 0.240 0.000 0.971 174 V CB 1.931 33.880 31.823 0.210 0.000 1.028 174 V HN 1.675 nan 8.190 nan 0.000 0.430 175 G N 0.086 108.744 108.800 -0.235 0.000 2.623 175 G HA2 0.799 4.760 3.960 0.001 0.000 0.290 175 G HA3 0.799 4.760 3.960 0.001 0.000 0.290 175 G C -0.810 173.999 174.900 -0.151 0.000 1.437 175 G CA 0.043 44.873 45.100 -0.450 0.000 0.798 175 G HN 1.218 nan 8.290 nan 0.000 0.488 176 G N -1.169 107.589 108.800 -0.071 0.000 2.645 176 G HA2 0.896 4.857 3.960 0.001 0.000 0.292 176 G HA3 0.896 4.857 3.960 0.001 0.000 0.292 176 G C -0.774 174.166 174.900 0.067 0.000 1.415 176 G CA 0.382 45.505 45.100 0.038 0.000 0.785 176 G HN 1.867 nan 8.290 nan 0.000 0.483 177 S N -1.178 114.588 115.700 0.110 0.000 2.537 177 S HA 0.786 5.257 4.470 0.001 0.000 0.270 177 S C -1.223 173.468 174.600 0.151 0.000 1.142 177 S CA -0.780 57.481 58.200 0.102 0.000 0.870 177 S CB 1.744 64.985 63.200 0.068 0.000 1.112 177 S HN 0.746 nan 8.310 nan 0.000 0.466 178 I N 2.061 122.704 120.570 0.122 0.000 2.647 178 I HA 0.649 4.820 4.170 0.001 0.000 0.295 178 I C -0.693 175.499 176.117 0.124 0.000 1.078 178 I CA -0.680 60.712 61.300 0.155 0.000 1.048 178 I CB 2.523 40.597 38.000 0.124 0.000 1.239 178 I HN 0.967 nan 8.210 nan 0.000 0.421 179 S N 4.384 120.183 115.700 0.165 0.000 2.536 179 S HA 0.635 5.106 4.470 0.001 0.000 0.271 179 S C -1.493 173.271 174.600 0.274 0.000 1.134 179 S CA -0.785 57.518 58.200 0.171 0.000 0.897 179 S CB 2.247 65.517 63.200 0.116 0.000 1.094 179 S HN 0.535 nan 8.310 nan 0.000 0.473 180 Y N 0.867 121.242 120.300 0.124 0.000 2.373 180 Y HA 0.550 5.100 4.550 0.001 0.000 0.336 180 Y C -0.967 175.034 175.900 0.168 0.000 0.979 180 Y CA -0.741 57.438 58.100 0.132 0.000 1.080 180 Y CB 1.839 40.363 38.460 0.107 0.000 1.190 180 Y HN 0.878 nan 8.280 nan 0.000 0.446 181 E N 5.554 125.495 120.200 -0.432 0.000 2.185 181 E HA 0.207 4.558 4.350 0.001 0.000 0.261 181 E C -2.079 174.243 176.600 -0.464 0.000 0.879 181 E CA -0.836 55.384 56.400 -0.301 0.000 0.756 181 E CB 2.020 31.640 29.700 -0.134 0.000 1.152 181 E HN 0.512 nan 8.360 nan 0.000 0.416 182 Y N 2.112 122.184 120.300 -0.381 0.000 2.326 182 Y HA 0.153 4.704 4.550 0.001 0.000 0.329 182 Y C -0.483 175.426 175.900 0.015 0.000 0.973 182 Y CA -1.047 56.937 58.100 -0.194 0.000 1.162 182 Y CB 0.870 39.288 38.460 -0.070 0.000 1.147 182 Y HN 0.585 nan 8.280 nan 0.000 0.456 183 E N 4.773 124.683 120.200 -0.483 0.000 2.272 183 E HA -0.256 4.095 4.350 0.001 0.000 0.160 183 E C 1.093 177.665 176.600 -0.047 0.000 1.627 183 E CA 1.338 57.530 56.400 -0.346 0.000 0.641 183 E CB -1.032 28.352 29.700 -0.527 0.000 1.060 183 E HN 1.183 nan 8.360 nan 0.000 0.324 184 G N 0.400 109.135 108.800 -0.107 0.000 2.527 184 G HA2 -0.354 3.607 3.960 0.001 0.000 0.218 184 G HA3 -0.354 3.607 3.960 0.001 0.000 0.218 184 G C 0.159 174.916 174.900 -0.239 0.000 1.177 184 G CA -0.023 44.930 45.100 -0.246 0.000 0.695 184 G HN 0.352 nan 8.290 nan 0.000 0.517 185 F N 2.097 122.040 119.950 -0.010 0.000 2.418 185 F HA 0.533 5.061 4.527 0.001 0.000 0.341 185 F C 1.166 176.961 175.800 -0.009 0.000 1.120 185 F CA 0.817 58.848 58.000 0.051 0.000 1.232 185 F CB 1.603 40.685 39.000 0.136 0.000 1.175 185 F HN 0.393 nan 8.300 nan 0.000 0.569 186 G N 2.851 111.754 108.800 0.172 0.000 2.687 186 G HA2 0.628 4.589 3.960 0.001 0.000 0.301 186 G HA3 0.628 4.589 3.960 0.001 0.000 0.301 186 G C -2.171 172.963 174.900 0.390 0.000 1.416 186 G CA -0.477 44.746 45.100 0.205 0.000 1.005 186 G HN 0.474 nan 8.290 nan 0.000 0.509 187 I N 1.829 122.621 120.570 0.369 0.000 2.498 187 I HA 0.721 4.892 4.170 0.001 0.000 0.290 187 I C -0.870 175.359 176.117 0.187 0.000 1.032 187 I CA -0.762 60.719 61.300 0.303 0.000 1.073 187 I CB 2.283 40.438 38.000 0.257 0.000 1.251 187 I HN 0.337 nan 8.210 nan 0.000 0.426 188 V N 5.733 125.660 119.914 0.020 0.000 2.888 188 V HA 0.900 5.021 4.120 0.001 0.000 0.309 188 V C -0.123 175.942 176.094 -0.049 0.000 1.114 188 V CA -0.550 61.696 62.300 -0.089 0.000 0.940 188 V CB 1.849 33.453 31.823 -0.365 0.000 1.021 188 V HN 0.866 nan 8.190 nan 0.000 0.426 189 G N 1.796 110.602 108.800 0.011 0.000 2.638 189 G HA2 0.907 4.867 3.960 0.001 0.000 0.302 189 G HA3 0.907 4.867 3.960 0.001 0.000 0.302 189 G C -1.134 173.811 174.900 0.074 0.000 1.365 189 G CA -0.186 44.951 45.100 0.063 0.000 0.987 189 G HN 1.292 nan 8.290 nan 0.000 0.495 190 A N 0.793 123.692 122.820 0.131 0.000 2.547 190 A HA 0.807 5.128 4.320 0.001 0.000 0.297 190 A C -2.036 175.693 177.584 0.241 0.000 1.056 190 A CA -0.637 51.481 52.037 0.135 0.000 0.688 190 A CB 1.668 20.714 19.000 0.076 0.000 1.282 190 A HN 1.587 nan 8.150 nan 0.000 0.400 191 Y N 0.490 120.798 120.300 0.014 0.000 2.534 191 Y HA 0.674 5.225 4.550 0.001 0.000 0.345 191 Y C -0.074 175.690 175.900 -0.226 0.000 1.031 191 Y CA 0.099 58.200 58.100 0.002 0.000 1.022 191 Y CB 2.150 40.607 38.460 -0.005 0.000 1.292 191 Y HN 1.299 nan 8.280 nan 0.000 0.459 192 G N 2.140 110.286 108.800 -1.090 0.000 2.746 192 G HA2 0.712 4.673 3.960 0.001 0.000 0.297 192 G HA3 0.712 4.673 3.960 0.001 0.000 0.297 192 G C -2.119 172.183 174.900 -0.997 0.000 1.426 192 G CA -0.357 43.935 45.100 -1.346 0.000 0.989 192 G HN 0.948 nan 8.290 nan 0.000 0.520 193 A N 0.002 122.538 122.820 -0.472 0.000 2.384 193 A HA 1.098 5.419 4.320 0.001 0.000 0.312 193 A C -0.093 177.600 177.584 0.181 0.000 1.113 193 A CA -0.166 51.814 52.037 -0.095 0.000 0.779 193 A CB 1.934 20.941 19.000 0.011 0.000 1.307 193 A HN 2.477 nan 8.150 nan 0.000 0.436 194 A N 0.904 123.756 122.820 0.053 0.000 2.605 194 A HA 0.611 4.932 4.320 0.001 0.000 0.294 194 A C -1.513 176.059 177.584 -0.020 0.000 1.062 194 A CA -0.741 51.344 52.037 0.080 0.000 0.682 194 A CB 0.617 19.710 19.000 0.154 0.000 1.278 194 A HN 0.724 nan 8.150 nan 0.000 0.410 195 D N 0.856 121.290 120.400 0.056 0.000 2.400 195 D HA 0.371 5.012 4.640 0.001 0.000 0.238 195 D C 0.263 176.606 176.300 0.071 0.000 1.157 195 D CA 0.647 54.675 54.000 0.048 0.000 0.889 195 D CB 0.415 41.255 40.800 0.067 0.000 1.199 195 D HN 0.451 nan 8.370 nan 0.000 0.436 196 R N -0.105 120.424 120.500 0.048 0.000 2.664 196 R HA 0.437 4.778 4.340 0.001 0.000 0.286 196 R C 0.009 176.353 176.300 0.072 0.000 0.967 196 R CA -0.799 55.348 56.100 0.079 0.000 0.933 196 R CB 1.393 31.707 30.300 0.023 0.000 1.146 196 R HN 0.469 nan 8.270 nan 0.000 0.468 197 T N -0.516 114.085 114.554 0.078 0.000 2.898 197 T HA 0.048 4.399 4.350 0.001 0.000 0.301 197 T C 1.086 175.819 174.700 0.055 0.000 1.049 197 T CA -0.782 61.352 62.100 0.056 0.000 1.095 197 T CB 0.640 69.535 68.868 0.045 0.000 0.976 197 T HN 0.406 nan 8.240 nan 0.000 0.539 198 N N 0.877 119.603 118.700 0.043 0.000 2.094 198 N HA -0.109 4.632 4.740 0.001 0.000 0.191 198 N C 1.869 177.407 175.510 0.046 0.000 1.023 198 N CA 0.952 54.026 53.050 0.040 0.000 0.857 198 N CB -0.583 37.922 38.487 0.031 0.000 1.013 198 N HN 0.511 nan 8.380 nan 0.000 0.426 199 L N 1.286 122.536 121.223 0.045 0.000 2.079 199 L HA -0.181 4.159 4.340 0.001 0.000 0.210 199 L C 2.223 179.139 176.870 0.075 0.000 1.081 199 L CA 1.551 56.420 54.840 0.047 0.000 0.752 199 L CB -0.846 41.235 42.059 0.037 0.000 0.896 199 L HN 0.322 nan 8.230 nan 0.000 0.433 200 Q N -0.574 119.288 119.800 0.104 0.000 2.172 200 Q HA -0.166 4.175 4.340 0.001 0.000 0.200 200 Q C 2.052 178.143 176.000 0.153 0.000 0.964 200 Q CA 1.058 56.968 55.803 0.178 0.000 0.855 200 Q CB 0.124 28.978 28.738 0.194 0.000 0.918 200 Q HN 0.528 nan 8.270 nan 0.000 0.444 201 E N 0.193 120.452 120.200 0.097 0.000 2.152 201 E HA -0.082 4.269 4.350 0.001 0.000 0.192 201 E C 1.598 178.237 176.600 0.065 0.000 0.983 201 E CA 0.655 57.101 56.400 0.077 0.000 0.818 201 E CB 0.019 29.751 29.700 0.054 0.000 0.758 201 E HN 0.273 nan 8.360 nan 0.000 0.467 202 A N 1.157 124.012 122.820 0.057 0.000 2.248 202 A HA -0.088 4.233 4.320 0.001 0.000 0.210 202 A C 0.840 178.449 177.584 0.040 0.000 1.174 202 A CA 0.551 52.613 52.037 0.042 0.000 0.750 202 A CB -0.022 18.998 19.000 0.033 0.000 0.780 202 A HN 0.058 nan 8.150 nan 0.000 0.478 203 Q N -0.246 119.587 119.800 0.056 0.000 2.259 203 Q HA 0.231 4.571 4.340 0.001 0.000 0.246 203 Q C -1.564 174.458 176.000 0.036 0.000 0.920 203 Q CA -2.148 53.679 55.803 0.041 0.000 0.895 203 Q CB 0.656 29.424 28.738 0.050 0.000 1.220 203 Q HN 0.218 nan 8.270 nan 0.000 0.439 204 P HA -0.066 nan 4.420 nan 0.000 0.218 204 P C 0.107 177.420 177.300 0.023 0.000 1.149 204 P CA 1.095 64.205 63.100 0.017 0.000 0.817 204 P CB 0.427 32.131 31.700 0.007 0.000 0.785 205 L N -0.398 120.835 121.223 0.016 0.000 2.295 205 L HA 0.650 4.991 4.340 0.001 0.000 0.285 205 L C 0.602 177.517 176.870 0.075 0.000 1.035 205 L CA -0.290 54.566 54.840 0.026 0.000 0.806 205 L CB 0.967 43.019 42.059 -0.011 0.000 1.214 205 L HN 0.114 nan 8.230 nan 0.000 0.426 206 G N 2.296 111.149 108.800 0.088 0.000 2.895 206 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 206 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 206 G C -1.332 173.622 174.900 0.091 0.000 1.108 206 G CA -0.848 44.325 45.100 0.122 0.000 0.761 206 G HN 0.706 nan 8.290 nan 0.000 0.611 207 N N 0.858 119.599 118.700 0.068 0.000 2.336 207 N HA 0.801 5.542 4.740 0.001 0.000 0.290 207 N C 0.133 175.664 175.510 0.035 0.000 1.058 207 N CA 0.894 53.974 53.050 0.049 0.000 0.865 207 N CB 2.079 40.591 38.487 0.041 0.000 1.581 207 N HN 2.230 nan 8.380 nan 0.000 0.480 208 G N 1.837 110.654 108.800 0.028 0.000 2.353 208 G HA2 0.021 3.982 3.960 0.001 0.000 0.308 208 G HA3 0.021 3.982 3.960 0.001 0.000 0.308 208 G C -0.487 174.417 174.900 0.006 0.000 1.418 208 G CA -0.398 44.710 45.100 0.013 0.000 0.966 208 G HN 0.471 nan 8.290 nan 0.000 0.638 209 K N -0.518 119.882 120.400 0.000 0.000 2.367 209 K HA 0.363 4.684 4.320 0.001 0.000 0.195 209 K C 0.659 177.249 176.600 -0.017 0.000 1.060 209 K CA 0.804 57.092 56.287 0.002 0.000 1.022 209 K CB 0.240 32.748 32.500 0.013 0.000 0.894 209 K HN 0.375 nan 8.250 nan 0.000 0.540 210 K N 0.095 120.471 120.400 -0.040 0.000 2.371 210 K HA 0.603 4.924 4.320 0.001 0.000 0.251 210 K C -1.406 175.094 176.600 -0.167 0.000 0.934 210 K CA -0.900 55.339 56.287 -0.081 0.000 0.798 210 K CB 2.117 34.597 32.500 -0.033 0.000 1.204 210 K HN 0.054 nan 8.250 nan 0.000 0.427 211 A N 2.005 124.627 122.820 -0.330 0.000 2.312 211 A HA 0.508 4.829 4.320 0.001 0.000 0.328 211 A C -0.920 176.427 177.584 -0.394 0.000 1.158 211 A CA -0.379 51.343 52.037 -0.525 0.000 0.821 211 A CB 0.991 19.265 19.000 -1.211 0.000 1.170 211 A HN 0.771 nan 8.150 nan 0.000 0.490 212 E N 0.564 120.591 120.200 -0.289 0.000 2.291 212 E HA 0.441 4.792 4.350 0.001 0.000 0.276 212 E C -1.597 174.924 176.600 -0.133 0.000 0.896 212 E CA -0.279 56.016 56.400 -0.176 0.000 0.774 212 E CB 1.652 31.347 29.700 -0.009 0.000 1.227 212 E HN 0.725 nan 8.360 nan 0.000 0.413 213 Q N 3.822 123.520 119.800 -0.170 0.000 2.331 213 Q HA 0.530 4.871 4.340 0.001 0.000 0.272 213 Q C -1.404 174.580 176.000 -0.026 0.000 1.062 213 Q CA -0.870 54.878 55.803 -0.092 0.000 0.806 213 Q CB 2.238 30.985 28.738 0.015 0.000 1.312 213 Q HN 0.523 nan 8.270 nan 0.000 0.431 214 W N 0.721 122.001 121.300 -0.033 0.000 3.296 214 W HA 0.882 5.543 4.660 0.001 0.000 0.314 214 W C -2.062 174.469 176.519 0.020 0.000 1.238 214 W CA -0.940 56.433 57.345 0.047 0.000 1.193 214 W CB 0.630 30.247 29.460 0.262 0.000 1.383 214 W HN 0.772 nan 8.180 nan 0.000 0.545 215 A N 1.857 124.854 122.820 0.295 0.000 2.602 215 A HA 0.938 5.259 4.320 0.001 0.000 0.290 215 A C -0.888 176.855 177.584 0.266 0.000 1.114 215 A CA -0.627 51.473 52.037 0.105 0.000 0.683 215 A CB 1.624 20.581 19.000 -0.072 0.000 1.281 215 A HN 0.921 nan 8.150 nan 0.000 0.416 216 T N -1.415 113.262 114.554 0.205 0.000 2.933 216 T HA 0.772 5.122 4.350 0.001 0.000 0.305 216 T C -0.207 174.541 174.700 0.080 0.000 1.092 216 T CA -0.064 62.143 62.100 0.178 0.000 1.008 216 T CB 1.634 70.689 68.868 0.312 0.000 1.102 216 T HN 1.858 nan 8.240 nan 0.000 0.469 217 G N 1.137 109.916 108.800 -0.035 0.000 2.571 217 G HA2 0.720 4.681 3.960 0.001 0.000 0.304 217 G HA3 0.720 4.681 3.960 0.001 0.000 0.304 217 G C -1.821 173.199 174.900 0.200 0.000 1.314 217 G CA -0.988 44.094 45.100 -0.030 0.000 0.975 217 G HN 0.994 nan 8.290 nan 0.000 0.485 218 L N 1.154 122.616 121.223 0.399 0.000 2.436 218 L HA 0.824 5.164 4.340 0.001 0.000 0.268 218 L C -0.782 176.229 176.870 0.234 0.000 0.974 218 L CA -0.886 54.172 54.840 0.362 0.000 0.826 218 L CB 2.076 44.274 42.059 0.233 0.000 1.291 218 L HN 0.768 nan 8.230 nan 0.000 0.406 219 K N 3.029 123.448 120.400 0.032 0.000 2.532 219 K HA 0.457 4.778 4.320 0.001 0.000 0.265 219 K C -2.109 174.255 176.600 -0.393 0.000 0.948 219 K CA -0.871 55.195 56.287 -0.368 0.000 0.842 219 K CB 2.124 34.061 32.500 -0.937 0.000 1.392 219 K HN 0.417 nan 8.250 nan 0.000 0.436 220 Y N 1.470 121.358 120.300 -0.687 0.000 2.350 220 Y HA 0.416 4.967 4.550 0.001 0.000 0.338 220 Y C -1.613 173.886 175.900 -0.670 0.000 0.961 220 Y CA -0.744 56.878 58.100 -0.797 0.000 1.100 220 Y CB 1.983 39.910 38.460 -0.889 0.000 1.179 220 Y HN 0.840 nan 8.280 nan 0.000 0.454 221 D N 5.190 124.875 120.400 -1.192 0.000 2.346 221 D HA 0.671 5.312 4.640 0.001 0.000 0.255 221 D C -1.513 174.296 176.300 -0.820 0.000 1.276 221 D CA 0.135 53.656 54.000 -0.799 0.000 0.941 221 D CB 0.718 41.254 40.800 -0.439 0.000 1.199 221 D HN 0.856 nan 8.370 nan 0.000 0.537 222 A N 2.646 124.963 122.820 -0.837 0.000 2.549 222 A HA 0.495 4.816 4.320 0.001 0.000 0.291 222 A C -0.288 177.145 177.584 -0.252 0.000 1.034 222 A CA -0.735 50.999 52.037 -0.505 0.000 0.655 222 A CB 0.538 19.241 19.000 -0.494 0.000 1.299 222 A HN 0.241 nan 8.150 nan 0.000 0.427 223 N N 1.355 119.973 118.700 -0.136 0.000 2.710 223 N HA -0.225 4.516 4.740 0.001 0.000 0.249 223 N C 0.365 175.791 175.510 -0.141 0.000 1.059 223 N CA 1.654 54.665 53.050 -0.065 0.000 0.720 223 N CB -1.062 37.457 38.487 0.054 0.000 0.983 223 N HN 0.966 nan 8.380 nan 0.000 0.544 224 N N -2.938 115.598 118.700 -0.274 0.000 2.936 224 N HA -0.226 4.515 4.740 0.001 0.000 0.236 224 N C -0.094 175.098 175.510 -0.529 0.000 0.930 224 N CA 1.348 54.073 53.050 -0.540 0.000 0.966 224 N CB -1.366 36.538 38.487 -0.971 0.000 1.090 224 N HN 0.586 nan 8.380 nan 0.000 0.592 225 I N 0.582 121.047 120.570 -0.174 0.000 2.472 225 I HA 0.232 4.403 4.170 0.001 0.000 0.290 225 I C -0.055 176.072 176.117 0.016 0.000 1.016 225 I CA -0.477 60.852 61.300 0.047 0.000 1.348 225 I CB 0.755 38.904 38.000 0.249 0.000 1.417 225 I HN 0.024 nan 8.210 nan 0.000 0.521 226 Y N 6.866 127.142 120.300 -0.041 0.000 2.322 226 Y HA 0.589 5.140 4.550 0.001 0.000 0.324 226 Y C -1.385 174.512 175.900 -0.006 0.000 1.027 226 Y CA -0.655 57.396 58.100 -0.081 0.000 1.179 226 Y CB 0.993 39.387 38.460 -0.110 0.000 1.136 226 Y HN 0.316 nan 8.280 nan 0.000 0.449 227 L N 5.556 126.608 121.223 -0.286 0.000 2.365 227 L HA 1.000 5.341 4.340 0.001 0.000 0.273 227 L C -0.669 175.985 176.870 -0.359 0.000 1.000 227 L CA -1.118 53.626 54.840 -0.160 0.000 0.819 227 L CB 1.887 43.914 42.059 -0.053 0.000 1.284 227 L HN 0.705 nan 8.230 nan 0.000 0.418 228 A N 2.180 124.924 122.820 -0.127 0.000 2.549 228 A HA 0.933 5.254 4.320 0.001 0.000 0.297 228 A C -1.370 176.263 177.584 0.082 0.000 1.061 228 A CA -0.409 51.588 52.037 -0.067 0.000 0.690 228 A CB 2.018 21.014 19.000 -0.007 0.000 1.287 228 A HN 0.800 nan 8.150 nan 0.000 0.402 229 A N 1.388 124.287 122.820 0.132 0.000 2.414 229 A HA 0.816 5.137 4.320 0.001 0.000 0.306 229 A C -0.793 176.895 177.584 0.173 0.000 1.054 229 A CA -0.621 51.503 52.037 0.145 0.000 0.724 229 A CB 1.164 20.242 19.000 0.130 0.000 1.267 229 A HN 0.834 nan 8.150 nan 0.000 0.418 230 N N 0.070 118.855 118.700 0.141 0.000 2.296 230 N HA 0.552 5.293 4.740 0.001 0.000 0.294 230 N C -1.867 173.728 175.510 0.142 0.000 1.033 230 N CA -0.233 52.885 53.050 0.112 0.000 0.839 230 N CB 1.931 40.443 38.487 0.043 0.000 1.395 230 N HN 0.656 nan 8.380 nan 0.000 0.479 231 Y N 1.353 121.668 120.300 0.026 0.000 2.391 231 Y HA 0.741 5.291 4.550 0.001 0.000 0.341 231 Y C -0.288 175.542 175.900 -0.117 0.000 0.965 231 Y CA -0.403 57.691 58.100 -0.010 0.000 1.067 231 Y CB 1.533 40.030 38.460 0.062 0.000 1.199 231 Y HN 0.552 nan 8.280 nan 0.000 0.450 232 G N 4.015 112.142 108.800 -1.122 0.000 2.660 232 G HA2 0.590 4.551 3.960 0.001 0.000 0.290 232 G HA3 0.590 4.551 3.960 0.001 0.000 0.290 232 G C -1.962 172.088 174.900 -1.416 0.000 1.432 232 G CA -0.988 43.352 45.100 -1.265 0.000 0.807 232 G HN 0.535 nan 8.290 nan 0.000 0.485 233 E N -0.491 118.807 120.200 -1.503 0.000 2.314 233 E HA 0.585 4.936 4.350 0.001 0.000 0.272 233 E C -0.794 175.464 176.600 -0.570 0.000 0.884 233 E CA -0.864 55.032 56.400 -0.840 0.000 0.753 233 E CB 2.642 32.035 29.700 -0.511 0.000 1.213 233 E HN 0.653 nan 8.360 nan 0.000 0.432 234 T N -0.014 114.379 114.554 -0.268 0.000 2.908 234 T HA 0.679 5.030 4.350 0.001 0.000 0.290 234 T C -0.359 174.306 174.700 -0.058 0.000 1.034 234 T CA -0.950 61.067 62.100 -0.139 0.000 1.010 234 T CB 1.425 70.245 68.868 -0.079 0.000 1.068 234 T HN 0.372 nan 8.240 nan 0.000 0.481 235 R N 2.177 122.649 120.500 -0.046 0.000 2.500 235 R HA 0.415 4.756 4.340 0.001 0.000 0.299 235 R C -0.502 175.752 176.300 -0.078 0.000 1.038 235 R CA -0.824 55.263 56.100 -0.023 0.000 0.903 235 R CB 0.985 31.297 30.300 0.020 0.000 1.177 235 R HN 0.823 nan 8.270 nan 0.000 0.455 236 N N 1.038 119.713 118.700 -0.040 0.000 2.725 236 N HA -0.248 4.493 4.740 0.001 0.000 0.249 236 N C -0.066 175.308 175.510 -0.228 0.000 1.103 236 N CA 1.382 54.392 53.050 -0.067 0.000 0.707 236 N CB -0.904 37.523 38.487 -0.100 0.000 1.043 236 N HN 0.754 nan 8.380 nan 0.000 0.553 237 A N -1.619 121.131 122.820 -0.117 0.000 2.009 237 A HA 0.201 4.522 4.320 0.001 0.000 0.197 237 A C 0.794 178.477 177.584 0.165 0.000 1.471 237 A CA 0.642 52.602 52.037 -0.129 0.000 0.973 237 A CB 0.213 19.129 19.000 -0.140 0.000 1.020 237 A HN 0.180 nan 8.150 nan 0.000 0.476 238 T N 4.313 118.963 114.554 0.160 0.000 2.834 238 T HA 0.390 4.741 4.350 0.001 0.000 0.298 238 T C -2.647 172.129 174.700 0.126 0.000 0.966 238 T CA -0.667 61.467 62.100 0.056 0.000 1.141 238 T CB 0.859 69.737 68.868 0.016 0.000 0.905 238 T HN 0.238 nan 8.240 nan 0.000 0.535 239 P HA 0.458 nan 4.420 nan 0.000 0.275 239 P C -0.640 176.470 177.300 -0.317 0.000 1.227 239 P CA -0.292 62.565 63.100 -0.405 0.000 0.781 239 P CB 0.823 32.267 31.700 -0.427 0.000 0.906 240 I N 1.344 121.730 120.570 -0.307 0.000 2.802 240 I HA 0.350 4.521 4.170 0.001 0.000 0.298 240 I C -0.328 175.688 176.117 -0.168 0.000 1.176 240 I CA -0.469 60.727 61.300 -0.172 0.000 1.025 240 I CB 2.739 40.678 38.000 -0.103 0.000 1.243 240 I HN 0.160 nan 8.210 nan 0.000 0.424 241 T N 2.958 117.445 114.554 -0.112 0.000 2.841 241 T HA 0.260 4.611 4.350 0.001 0.000 0.285 241 T C -0.487 174.168 174.700 -0.076 0.000 0.991 241 T CA -0.584 61.454 62.100 -0.103 0.000 0.966 241 T CB 1.206 70.010 68.868 -0.107 0.000 0.962 241 T HN 0.404 nan 8.240 nan 0.000 0.438 242 N N 2.471 121.137 118.700 -0.057 0.000 2.439 242 N HA 0.151 4.892 4.740 0.001 0.000 0.243 242 N C 0.915 176.374 175.510 -0.085 0.000 1.088 242 N CA -0.255 52.778 53.050 -0.029 0.000 0.940 242 N CB 0.716 39.223 38.487 0.032 0.000 1.180 242 N HN 0.500 nan 8.380 nan 0.000 0.505 243 K N 2.346 122.613 120.400 -0.221 0.000 2.362 243 K HA -0.039 4.282 4.320 0.001 0.000 0.200 243 K C 0.663 177.056 176.600 -0.345 0.000 1.046 243 K CA 1.060 57.147 56.287 -0.333 0.000 0.952 243 K CB 0.116 32.336 32.500 -0.466 0.000 0.753 243 K HN 0.441 nan 8.250 nan 0.000 0.466 244 F N 0.115 120.062 119.950 -0.006 0.000 2.317 244 F HA -0.066 4.462 4.527 0.001 0.000 0.293 244 F C 2.542 178.339 175.800 -0.005 0.000 1.085 244 F CA 1.000 58.998 58.000 -0.003 0.000 1.390 244 F CB -0.404 38.597 39.000 0.001 0.000 1.077 244 F HN 0.003 nan 8.300 nan 0.000 0.517 245 T N -3.832 110.814 114.554 0.154 0.000 3.054 245 T HA 0.122 4.473 4.350 0.001 0.000 0.255 245 T C 0.533 175.253 174.700 0.034 0.000 1.035 245 T CA -0.183 61.969 62.100 0.086 0.000 0.941 245 T CB -0.856 68.057 68.868 0.076 0.000 1.026 245 T HN 0.312 nan 8.240 nan 0.000 0.533 246 N N 2.085 120.789 118.700 0.006 0.000 2.642 246 N HA -0.153 4.588 4.740 0.001 0.000 0.269 246 N C -0.951 174.545 175.510 -0.023 0.000 1.073 246 N CA 0.685 53.721 53.050 -0.023 0.000 0.748 246 N CB -0.782 37.692 38.487 -0.022 0.000 0.894 246 N HN 0.809 nan 8.380 nan 0.000 0.548 247 T N -1.713 112.824 114.554 -0.028 0.000 2.900 247 T HA 0.715 5.065 4.350 0.001 0.000 0.295 247 T C -0.033 174.629 174.700 -0.063 0.000 1.044 247 T CA -0.496 61.583 62.100 -0.034 0.000 0.995 247 T CB 2.128 70.989 68.868 -0.013 0.000 1.072 247 T HN 0.257 nan 8.240 nan 0.000 0.473 248 S N 0.388 116.037 115.700 -0.084 0.000 2.740 248 S HA 1.050 5.521 4.470 0.001 0.000 0.300 248 S C 0.312 174.806 174.600 -0.176 0.000 1.147 248 S CA -0.188 57.925 58.200 -0.145 0.000 0.871 248 S CB 1.555 64.657 63.200 -0.164 0.000 1.173 248 S HN 2.072 nan 8.310 nan 0.000 0.510 249 G N -0.138 108.459 108.800 -0.338 0.000 2.295 249 G HA2 0.288 4.249 3.960 0.001 0.000 0.155 249 G HA3 0.288 4.249 3.960 0.001 0.000 0.155 249 G C -1.906 172.535 174.900 -0.765 0.000 1.307 249 G CA -0.699 44.143 45.100 -0.430 0.000 1.140 249 G HN 0.826 nan 8.290 nan 0.000 0.470 250 F N 1.064 121.005 119.950 -0.015 0.000 2.588 250 F HA 0.739 5.266 4.527 0.001 0.000 0.310 250 F C 0.618 176.408 175.800 -0.016 0.000 1.082 250 F CA -0.230 57.758 58.000 -0.021 0.000 0.929 250 F CB 2.478 41.480 39.000 0.004 0.000 1.254 250 F HN 0.777 nan 8.300 nan 0.000 0.455 251 A N 2.234 125.153 122.820 0.165 0.000 2.404 251 A HA 0.202 4.523 4.320 0.001 0.000 0.273 251 A C 1.066 178.704 177.584 0.090 0.000 1.144 251 A CA -0.391 51.702 52.037 0.093 0.000 0.806 251 A CB -0.084 18.951 19.000 0.058 0.000 1.080 251 A HN 0.904 nan 8.150 nan 0.000 0.509 252 N N 0.889 119.631 118.700 0.071 0.000 2.258 252 N HA -0.121 4.619 4.740 0.001 0.000 0.187 252 N C 0.347 175.881 175.510 0.039 0.000 1.012 252 N CA 1.454 54.535 53.050 0.053 0.000 0.870 252 N CB 0.052 38.568 38.487 0.048 0.000 0.977 252 N HN 0.744 nan 8.380 nan 0.000 0.434 253 K N 0.008 120.430 120.400 0.037 0.000 2.557 253 K HA 0.145 4.466 4.320 0.001 0.000 0.257 253 K C -1.532 175.077 176.600 0.015 0.000 0.933 253 K CA -0.442 55.861 56.287 0.027 0.000 0.820 253 K CB 1.609 34.133 32.500 0.041 0.000 1.330 253 K HN -0.050 nan 8.250 nan 0.000 0.432 254 T N 0.073 114.617 114.554 -0.016 0.000 2.906 254 T HA 0.454 4.805 4.350 0.001 0.000 0.295 254 T C -0.876 173.769 174.700 -0.092 0.000 1.061 254 T CA -0.883 61.197 62.100 -0.034 0.000 1.000 254 T CB 1.786 70.634 68.868 -0.032 0.000 1.103 254 T HN 0.499 nan 8.240 nan 0.000 0.486 255 Q N 1.470 121.225 119.800 -0.076 0.000 2.322 255 Q HA 0.497 4.838 4.340 0.001 0.000 0.265 255 Q C -1.307 174.585 176.000 -0.180 0.000 0.985 255 Q CA -0.862 54.862 55.803 -0.131 0.000 0.849 255 Q CB 1.464 30.235 28.738 0.055 0.000 1.274 255 Q HN 0.609 nan 8.270 nan 0.000 0.449 256 D N 2.067 122.230 120.400 -0.395 0.000 2.502 256 D HA 0.461 5.101 4.640 0.001 0.000 0.249 256 D C -1.037 175.106 176.300 -0.261 0.000 1.092 256 D CA -0.363 53.461 54.000 -0.292 0.000 0.839 256 D CB 2.284 42.912 40.800 -0.287 0.000 1.264 256 D HN 0.126 nan 8.370 nan 0.000 0.511 257 V N 2.943 122.800 119.914 -0.095 0.000 2.686 257 V HA 0.442 4.563 4.120 0.001 0.000 0.306 257 V C -0.968 175.103 176.094 -0.039 0.000 1.065 257 V CA -0.674 61.643 62.300 0.028 0.000 0.894 257 V CB 2.454 34.383 31.823 0.177 0.000 1.004 257 V HN 0.376 nan 8.190 nan 0.000 0.424 258 L N 5.867 127.098 121.223 0.013 0.000 2.431 258 L HA 0.677 5.018 4.340 0.001 0.000 0.266 258 L C -0.933 175.981 176.870 0.074 0.000 0.978 258 L CA -0.291 54.542 54.840 -0.012 0.000 0.822 258 L CB 2.040 44.089 42.059 -0.017 0.000 1.310 258 L HN 0.504 nan 8.230 nan 0.000 0.409 259 L N 3.447 124.721 121.223 0.085 0.000 2.422 259 L HA 0.784 5.125 4.340 0.001 0.000 0.264 259 L C -0.939 176.009 176.870 0.130 0.000 0.984 259 L CA -0.856 54.057 54.840 0.122 0.000 0.819 259 L CB 2.771 44.916 42.059 0.143 0.000 1.330 259 L HN 0.184 nan 8.230 nan 0.000 0.410 260 V N 1.471 121.471 119.914 0.144 0.000 2.668 260 V HA 0.758 4.878 4.120 0.001 0.000 0.304 260 V C -0.491 175.711 176.094 0.181 0.000 1.071 260 V CA -0.498 61.908 62.300 0.176 0.000 0.894 260 V CB 1.901 33.862 31.823 0.229 0.000 1.008 260 V HN 0.845 nan 8.190 nan 0.000 0.425 261 A N 4.489 127.416 122.820 0.178 0.000 2.343 261 A HA 0.928 5.249 4.320 0.001 0.000 0.316 261 A C -0.762 176.943 177.584 0.202 0.000 1.104 261 A CA -0.531 51.614 52.037 0.179 0.000 0.768 261 A CB 1.617 20.705 19.000 0.147 0.000 1.213 261 A HN 0.795 nan 8.150 nan 0.000 0.456 262 Q N 0.297 120.237 119.800 0.233 0.000 2.340 262 Q HA 0.454 4.795 4.340 0.001 0.000 0.276 262 Q C -2.074 174.081 176.000 0.258 0.000 1.048 262 Q CA -0.479 55.457 55.803 0.221 0.000 0.832 262 Q CB 2.847 31.675 28.738 0.150 0.000 1.373 262 Q HN 0.775 nan 8.270 nan 0.000 0.409 263 Y N 0.934 121.323 120.300 0.148 0.000 2.524 263 Y HA 0.497 5.048 4.550 0.001 0.000 0.344 263 Y C -1.091 174.914 175.900 0.176 0.000 1.012 263 Y CA -0.612 57.568 58.100 0.133 0.000 1.068 263 Y CB 2.074 40.615 38.460 0.135 0.000 1.249 263 Y HN 0.510 nan 8.280 nan 0.000 0.468 264 Q N 4.252 123.766 119.800 -0.477 0.000 2.339 264 Q HA 0.400 4.740 4.340 0.001 0.000 0.268 264 Q C -2.036 173.877 176.000 -0.145 0.000 1.027 264 Q CA -0.256 55.434 55.803 -0.188 0.000 0.759 264 Q CB 0.490 29.058 28.738 -0.282 0.000 1.244 264 Q HN 0.613 nan 8.270 nan 0.000 0.464 265 F N 1.984 121.864 119.950 -0.116 0.000 2.375 265 F HA 0.194 4.722 4.527 0.001 0.000 0.333 265 F C 1.266 176.967 175.800 -0.165 0.000 1.104 265 F CA -0.708 57.240 58.000 -0.087 0.000 1.149 265 F CB 1.063 39.879 39.000 -0.306 0.000 1.190 265 F HN 0.591 nan 8.300 nan 0.000 0.533 266 D N 1.463 121.963 120.400 0.166 0.000 2.158 266 D HA -0.225 4.416 4.640 0.001 0.000 0.197 266 D C 1.728 178.137 176.300 0.181 0.000 0.995 266 D CA 1.831 55.921 54.000 0.150 0.000 0.846 266 D CB -0.211 40.715 40.800 0.209 0.000 0.941 266 D HN 0.505 nan 8.370 nan 0.000 0.456 267 F N -2.518 117.560 119.950 0.213 0.000 2.743 267 F HA 0.444 4.972 4.527 0.001 0.000 0.297 267 F C 1.572 177.500 175.800 0.214 0.000 1.131 267 F CA 0.601 58.721 58.000 0.199 0.000 1.426 267 F CB 0.229 39.360 39.000 0.218 0.000 1.116 267 F HN -0.022 nan 8.300 nan 0.000 0.583 268 G N 0.411 109.027 108.800 -0.306 0.000 3.006 268 G HA2 -0.114 3.847 3.960 0.001 0.000 0.195 268 G HA3 -0.114 3.847 3.960 0.001 0.000 0.195 268 G C -0.483 174.356 174.900 -0.101 0.000 1.034 268 G CA -0.230 44.748 45.100 -0.203 0.000 0.807 268 G HN 0.161 nan 8.290 nan 0.000 0.469 269 L N 2.284 123.315 121.223 -0.321 0.000 2.584 269 L HA 0.471 4.812 4.340 0.001 0.000 0.272 269 L C 0.799 177.631 176.870 -0.063 0.000 1.195 269 L CA 0.550 55.265 54.840 -0.210 0.000 0.920 269 L CB 0.381 42.045 42.059 -0.660 0.000 1.173 269 L HN 0.431 nan 8.230 nan 0.000 0.489 270 R N 7.449 127.998 120.500 0.082 0.000 2.363 270 R HA 0.432 4.773 4.340 0.001 0.000 0.297 270 R C -2.532 173.850 176.300 0.137 0.000 1.208 270 R CA -1.515 54.685 56.100 0.167 0.000 1.121 270 R CB 1.215 31.648 30.300 0.222 0.000 1.124 270 R HN 0.396 nan 8.270 nan 0.000 0.561 271 P HA 0.068 nan 4.420 nan 0.000 0.272 271 P C -0.961 176.436 177.300 0.162 0.000 1.223 271 P CA -0.204 62.982 63.100 0.143 0.000 0.784 271 P CB 1.673 33.480 31.700 0.177 0.000 0.923 272 S N 1.557 117.338 115.700 0.136 0.000 2.572 272 S HA 0.651 5.122 4.470 0.001 0.000 0.274 272 S C -1.063 173.623 174.600 0.143 0.000 1.150 272 S CA -0.672 57.609 58.200 0.136 0.000 0.944 272 S CB 0.322 63.586 63.200 0.107 0.000 1.071 272 S HN 0.258 nan 8.310 nan 0.000 0.479 273 I N 3.164 123.829 120.570 0.157 0.000 2.545 273 I HA 0.804 4.974 4.170 0.001 0.000 0.292 273 I C -0.187 176.043 176.117 0.189 0.000 1.040 273 I CA -0.600 60.805 61.300 0.175 0.000 1.068 273 I CB 2.035 40.135 38.000 0.167 0.000 1.251 273 I HN 0.765 nan 8.210 nan 0.000 0.424 274 A N 4.939 127.892 122.820 0.220 0.000 2.572 274 A HA 0.751 5.072 4.320 0.001 0.000 0.295 274 A C -2.149 175.547 177.584 0.186 0.000 1.072 274 A CA -0.440 51.720 52.037 0.205 0.000 0.691 274 A CB 1.634 20.762 19.000 0.213 0.000 1.291 274 A HN 0.622 nan 8.150 nan 0.000 0.404 275 Y N 0.524 120.766 120.300 -0.097 0.000 2.442 275 Y HA 0.708 5.259 4.550 0.001 0.000 0.344 275 Y C -0.585 175.081 175.900 -0.390 0.000 0.976 275 Y CA -0.183 57.692 58.100 -0.376 0.000 1.040 275 Y CB 2.437 40.616 38.460 -0.469 0.000 1.228 275 Y HN 0.659 nan 8.280 nan 0.000 0.451 276 T N 6.660 120.334 114.554 -1.466 0.000 2.991 276 T HA 0.380 4.731 4.350 0.001 0.000 0.303 276 T C -1.582 172.334 174.700 -1.306 0.000 1.015 276 T CA -0.961 60.417 62.100 -1.203 0.000 1.007 276 T CB 1.134 69.284 68.868 -1.197 0.000 1.034 276 T HN 0.535 nan 8.240 nan 0.000 0.446 277 K N 1.979 121.912 120.400 -0.778 0.000 2.615 277 K HA 0.552 4.873 4.320 0.001 0.000 0.249 277 K C -1.394 175.081 176.600 -0.208 0.000 0.977 277 K CA -0.457 55.557 56.287 -0.454 0.000 0.833 277 K CB 1.684 34.011 32.500 -0.288 0.000 1.208 277 K HN 0.575 nan 8.250 nan 0.000 0.443 278 S N 4.031 119.642 115.700 -0.149 0.000 2.552 278 S HA 0.436 4.907 4.470 0.001 0.000 0.314 278 S C -1.467 173.116 174.600 -0.029 0.000 1.099 278 S CA -0.779 57.376 58.200 -0.076 0.000 1.070 278 S CB 0.565 63.738 63.200 -0.045 0.000 0.998 278 S HN 0.623 nan 8.310 nan 0.000 0.474 279 K N 3.186 123.578 120.400 -0.013 0.000 2.397 279 K HA 0.800 5.121 4.320 0.001 0.000 0.253 279 K C -0.739 175.871 176.600 0.017 0.000 0.932 279 K CA -0.860 55.435 56.287 0.012 0.000 0.795 279 K CB 1.791 34.307 32.500 0.026 0.000 1.159 279 K HN 0.495 nan 8.250 nan 0.000 0.424 280 A N 3.409 126.244 122.820 0.026 0.000 2.302 280 A HA 0.527 4.847 4.320 0.001 0.000 0.285 280 A C -0.772 176.833 177.584 0.034 0.000 1.105 280 A CA -0.593 51.461 52.037 0.029 0.000 0.816 280 A CB 0.620 19.639 19.000 0.032 0.000 1.067 280 A HN 0.799 nan 8.150 nan 0.000 0.489 281 K N 0.499 120.920 120.400 0.036 0.000 2.477 281 K HA 0.395 4.716 4.320 0.001 0.000 0.255 281 K C -1.361 175.262 176.600 0.040 0.000 0.952 281 K CA -0.797 55.514 56.287 0.039 0.000 0.826 281 K CB 1.766 34.292 32.500 0.043 0.000 1.331 281 K HN 0.677 nan 8.250 nan 0.000 0.437 282 D N 0.021 120.444 120.400 0.039 0.000 2.870 282 D HA -0.132 4.509 4.640 0.001 0.000 0.228 282 D C -0.394 175.929 176.300 0.038 0.000 1.147 282 D CA 0.697 54.720 54.000 0.038 0.000 0.757 282 D CB -1.611 39.212 40.800 0.039 0.000 1.091 282 D HN 0.116 nan 8.370 nan 0.000 0.429 283 V N 1.797 121.734 119.914 0.038 0.000 2.427 283 V HA 0.023 4.143 4.120 0.001 0.000 0.268 283 V C 1.132 177.247 176.094 0.035 0.000 1.046 283 V CA -0.557 61.765 62.300 0.037 0.000 0.970 283 V CB 1.008 32.853 31.823 0.037 0.000 1.001 283 V HN 0.083 nan 8.190 nan 0.000 0.476 284 E N 4.462 124.683 120.200 0.034 0.000 2.558 284 E HA 0.110 4.461 4.350 0.001 0.000 0.255 284 E C 1.201 177.819 176.600 0.030 0.000 0.968 284 E CA 0.713 57.131 56.400 0.031 0.000 0.939 284 E CB 0.104 29.822 29.700 0.030 0.000 0.921 284 E HN 1.027 nan 8.360 nan 0.000 0.477 285 G N 2.598 111.414 108.800 0.027 0.000 2.253 285 G HA2 -0.307 3.654 3.960 0.001 0.000 0.251 285 G HA3 -0.307 3.654 3.960 0.001 0.000 0.251 285 G C 0.641 175.557 174.900 0.026 0.000 0.998 285 G CA 0.388 45.503 45.100 0.026 0.000 0.621 285 G HN 0.524 nan 8.290 nan 0.000 0.524 286 I N -1.072 119.517 120.570 0.031 0.000 3.878 286 I HA 0.568 4.739 4.170 0.001 0.000 0.273 286 I C 2.109 178.245 176.117 0.031 0.000 1.165 286 I CA 1.628 62.948 61.300 0.033 0.000 1.360 286 I CB 0.167 38.194 38.000 0.046 0.000 1.539 286 I HN 1.237 nan 8.210 nan 0.000 0.447 287 G N 0.568 109.387 108.800 0.033 0.000 3.299 287 G HA2 -0.196 3.765 3.960 0.001 0.000 0.251 287 G HA3 -0.196 3.765 3.960 0.001 0.000 0.251 287 G C -0.839 174.083 174.900 0.036 0.000 1.741 287 G CA -0.067 45.053 45.100 0.033 0.000 1.151 287 G HN 0.219 nan 8.290 nan 0.000 0.561 288 D N 1.291 121.714 120.400 0.037 0.000 2.198 288 D HA 0.613 5.254 4.640 0.001 0.000 0.245 288 D C 0.161 176.487 176.300 0.043 0.000 1.079 288 D CA 0.154 54.178 54.000 0.040 0.000 0.854 288 D CB 1.867 42.691 40.800 0.040 0.000 1.148 288 D HN 0.763 nan 8.370 nan 0.000 0.456 289 V N 0.716 120.656 119.914 0.044 0.000 2.888 289 V HA 0.337 4.458 4.120 0.001 0.000 0.309 289 V C -0.531 175.591 176.094 0.046 0.000 1.114 289 V CA -1.145 61.184 62.300 0.049 0.000 0.940 289 V CB 2.386 34.241 31.823 0.053 0.000 1.021 289 V HN 0.251 nan 8.190 nan 0.000 0.426 290 D N 1.967 122.396 120.400 0.049 0.000 2.304 290 D HA 0.503 5.144 4.640 0.001 0.000 0.250 290 D C 0.743 177.071 176.300 0.046 0.000 1.107 290 D CA -0.061 53.964 54.000 0.042 0.000 0.885 290 D CB 1.825 42.652 40.800 0.045 0.000 1.192 290 D HN 0.460 nan 8.370 nan 0.000 0.436 291 L N 0.878 122.126 121.223 0.041 0.000 2.349 291 L HA 0.224 4.565 4.340 0.001 0.000 0.200 291 L C 0.210 177.125 176.870 0.074 0.000 1.064 291 L CA 0.315 55.191 54.840 0.060 0.000 0.821 291 L CB 0.223 42.324 42.059 0.070 0.000 1.027 291 L HN 0.137 nan 8.230 nan 0.000 0.476 292 V N 0.088 120.023 119.914 0.035 0.000 2.789 292 V HA 0.505 4.626 4.120 0.001 0.000 0.311 292 V C -1.128 174.899 176.094 -0.112 0.000 1.073 292 V CA -0.669 61.643 62.300 0.021 0.000 0.921 292 V CB 1.977 33.801 31.823 0.001 0.000 1.009 292 V HN 0.214 nan 8.190 nan 0.000 0.426 293 N N 3.054 121.681 118.700 -0.121 0.000 2.976 293 N HA 0.422 5.163 4.740 0.001 0.000 0.249 293 N C -1.668 173.766 175.510 -0.127 0.000 1.258 293 N CA -0.367 52.555 53.050 -0.215 0.000 0.864 293 N CB 1.569 40.030 38.487 -0.044 0.000 1.551 293 N HN 0.767 nan 8.380 nan 0.000 0.607 294 Y N 0.748 120.843 120.300 -0.342 0.000 2.677 294 Y HA 0.722 5.273 4.550 0.001 0.000 0.334 294 Y C -1.887 173.847 175.900 -0.277 0.000 1.196 294 Y CA -1.328 56.640 58.100 -0.221 0.000 1.059 294 Y CB 0.612 38.876 38.460 -0.327 0.000 1.315 294 Y HN 0.060 nan 8.280 nan 0.000 0.455 295 F N 1.340 121.459 119.950 0.282 0.000 2.507 295 F HA 0.591 5.119 4.527 0.001 0.000 0.327 295 F C 0.001 175.948 175.800 0.245 0.000 1.068 295 F CA -0.721 57.446 58.000 0.278 0.000 0.965 295 F CB 1.976 41.086 39.000 0.182 0.000 1.192 295 F HN 0.595 nan 8.300 nan 0.000 0.476 296 E N 2.034 122.467 120.200 0.389 0.000 2.234 296 E HA 0.525 4.875 4.350 0.001 0.000 0.266 296 E C -1.984 174.739 176.600 0.205 0.000 0.877 296 E CA -0.471 56.071 56.400 0.237 0.000 0.758 296 E CB 2.191 32.016 29.700 0.207 0.000 1.170 296 E HN 0.416 nan 8.360 nan 0.000 0.415 297 V N 2.798 122.808 119.914 0.161 0.000 2.495 297 V HA 0.864 4.985 4.120 0.001 0.000 0.298 297 V C 0.314 176.508 176.094 0.166 0.000 1.031 297 V CA -0.231 62.146 62.300 0.128 0.000 0.871 297 V CB 1.561 33.408 31.823 0.041 0.000 0.988 297 V HN 0.761 nan 8.190 nan 0.000 0.432 298 G N 2.696 111.581 108.800 0.142 0.000 2.579 298 G HA2 0.793 4.754 3.960 0.001 0.000 0.292 298 G HA3 0.793 4.754 3.960 0.001 0.000 0.292 298 G C -1.537 173.429 174.900 0.111 0.000 1.484 298 G CA 0.026 45.211 45.100 0.142 0.000 0.813 298 G HN 1.132 nan 8.290 nan 0.000 0.515 299 A N 0.117 123.001 122.820 0.107 0.000 2.515 299 A HA 0.934 5.255 4.320 0.001 0.000 0.298 299 A C -0.343 177.297 177.584 0.093 0.000 1.059 299 A CA -0.579 51.507 52.037 0.081 0.000 0.698 299 A CB 1.878 20.904 19.000 0.043 0.000 1.289 299 A HN 1.101 nan 8.150 nan 0.000 0.404 300 T N 1.053 115.643 114.554 0.060 0.000 2.829 300 T HA 0.507 4.858 4.350 0.001 0.000 0.280 300 T C -1.129 173.536 174.700 -0.059 0.000 0.999 300 T CA -0.068 62.017 62.100 -0.026 0.000 0.983 300 T CB 0.944 69.704 68.868 -0.181 0.000 0.968 300 T HN 0.504 nan 8.240 nan 0.000 0.446 301 Y N 2.601 122.714 120.300 -0.312 0.000 2.356 301 Y HA 0.461 5.011 4.550 0.001 0.000 0.334 301 Y C -1.255 174.332 175.900 -0.521 0.000 0.958 301 Y CA -1.287 56.592 58.100 -0.367 0.000 1.196 301 Y CB 0.627 38.853 38.460 -0.390 0.000 1.137 301 Y HN 0.639 nan 8.280 nan 0.000 0.485 302 Y N 6.952 126.857 120.300 -0.658 0.000 2.477 302 Y HA 0.155 4.705 4.550 0.001 0.000 0.349 302 Y C 0.212 175.670 175.900 -0.737 0.000 0.977 302 Y CA -0.383 57.411 58.100 -0.510 0.000 1.214 302 Y CB 0.250 38.553 38.460 -0.262 0.000 1.124 302 Y HN 0.707 nan 8.280 nan 0.000 0.521 303 F N 1.262 121.018 119.950 -0.322 0.000 2.186 303 F HA -0.126 4.402 4.527 0.001 0.000 0.299 303 F C 0.677 176.431 175.800 -0.075 0.000 1.090 303 F CA 0.831 58.694 58.000 -0.227 0.000 1.307 303 F CB -0.154 38.791 39.000 -0.091 0.000 1.019 303 F HN 0.568 nan 8.300 nan 0.000 0.489 304 N N -1.828 116.980 118.700 0.181 0.000 3.395 304 N HA 0.048 4.789 4.740 0.001 0.000 0.293 304 N C -0.146 175.427 175.510 0.105 0.000 1.489 304 N CA -0.675 52.441 53.050 0.110 0.000 0.871 304 N CB 0.133 38.681 38.487 0.101 0.000 1.649 304 N HN -0.115 nan 8.380 nan 0.000 0.501 305 K N -0.685 119.746 120.400 0.050 0.000 2.574 305 K HA 0.044 4.365 4.320 0.001 0.000 0.193 305 K C -0.301 176.310 176.600 0.018 0.000 1.035 305 K CA 1.359 57.661 56.287 0.024 0.000 0.982 305 K CB -0.488 32.008 32.500 -0.007 0.000 0.795 305 K HN 0.539 nan 8.250 nan 0.000 0.491 306 N N -0.787 117.933 118.700 0.032 0.000 2.460 306 N HA 0.119 4.860 4.740 0.001 0.000 0.193 306 N C -0.291 175.199 175.510 -0.034 0.000 1.080 306 N CA -0.221 52.797 53.050 -0.053 0.000 0.869 306 N CB 0.474 38.956 38.487 -0.007 0.000 1.201 306 N HN 0.026 nan 8.380 nan 0.000 0.457 307 M N 0.700 120.370 119.600 0.117 0.000 2.535 307 M HA 0.466 4.947 4.480 0.001 0.000 0.314 307 M C -1.472 175.003 176.300 0.291 0.000 1.153 307 M CA -0.523 54.894 55.300 0.194 0.000 0.924 307 M CB 1.889 34.588 32.600 0.165 0.000 1.710 307 M HN 0.068 nan 8.290 nan 0.000 0.451 308 S N 0.836 116.684 115.700 0.247 0.000 2.596 308 S HA 0.979 5.450 4.470 0.001 0.000 0.270 308 S C -1.127 173.550 174.600 0.129 0.000 1.155 308 S CA -0.692 57.564 58.200 0.094 0.000 0.827 308 S CB 1.697 64.777 63.200 -0.200 0.000 1.130 308 S HN 0.831 nan 8.310 nan 0.000 0.467 309 T N -0.456 114.103 114.554 0.009 0.000 2.896 309 T HA 0.839 5.190 4.350 0.001 0.000 0.297 309 T C -1.336 173.331 174.700 -0.053 0.000 1.108 309 T CA -0.785 61.286 62.100 -0.048 0.000 1.004 309 T CB 1.217 70.133 68.868 0.079 0.000 1.159 309 T HN 1.368 nan 8.240 nan 0.000 0.499 310 Y N -1.617 118.677 120.300 -0.010 0.000 2.670 310 Y HA 0.826 5.377 4.550 0.001 0.000 0.334 310 Y C -1.851 174.069 175.900 0.034 0.000 1.185 310 Y CA -1.735 56.355 58.100 -0.018 0.000 1.053 310 Y CB 0.767 39.192 38.460 -0.057 0.000 1.298 310 Y HN 0.567 nan 8.280 nan 0.000 0.459 311 V N 1.479 121.581 119.914 0.313 0.000 2.638 311 V HA 0.468 4.589 4.120 0.001 0.000 0.306 311 V C -1.529 174.730 176.094 0.275 0.000 1.052 311 V CA -0.538 61.920 62.300 0.263 0.000 0.885 311 V CB 1.699 33.621 31.823 0.165 0.000 0.999 311 V HN 0.806 nan 8.190 nan 0.000 0.424 312 D N 2.314 122.884 120.400 0.284 0.000 2.505 312 D HA 0.325 4.965 4.640 0.001 0.000 0.250 312 D C -1.484 175.010 176.300 0.323 0.000 1.164 312 D CA -0.232 53.932 54.000 0.273 0.000 0.870 312 D CB 1.459 42.365 40.800 0.177 0.000 1.160 312 D HN 0.578 nan 8.370 nan 0.000 0.549 313 Y N 4.605 124.994 120.300 0.147 0.000 2.353 313 Y HA 0.367 4.918 4.550 0.001 0.000 0.340 313 Y C -0.334 175.534 175.900 -0.054 0.000 0.972 313 Y CA -0.944 57.192 58.100 0.060 0.000 1.157 313 Y CB 0.724 39.214 38.460 0.050 0.000 1.157 313 Y HN 0.250 nan 8.280 nan 0.000 0.495 314 I N 8.070 128.665 120.570 0.043 0.000 2.304 314 I HA 0.179 4.350 4.170 0.001 0.000 0.291 314 I C -0.256 175.889 176.117 0.048 0.000 1.018 314 I CA -0.571 60.571 61.300 -0.263 0.000 1.260 314 I CB 1.025 38.407 38.000 -1.031 0.000 1.390 314 I HN 0.604 nan 8.210 nan 0.000 0.475 315 I N 6.421 127.062 120.570 0.119 0.000 2.256 315 I HA 0.114 4.285 4.170 0.001 0.000 0.294 315 I C 0.574 176.779 176.117 0.146 0.000 1.127 315 I CA -0.224 61.172 61.300 0.162 0.000 1.247 315 I CB -0.154 37.916 38.000 0.117 0.000 1.460 315 I HN 0.424 nan 8.210 nan 0.000 0.511 316 N N 4.774 123.515 118.700 0.069 0.000 2.442 316 N HA 0.072 4.813 4.740 0.001 0.000 0.265 316 N C 0.789 176.368 175.510 0.115 0.000 1.138 316 N CA 0.134 53.218 53.050 0.057 0.000 0.956 316 N CB 1.020 39.516 38.487 0.015 0.000 1.067 316 N HN 0.388 nan 8.380 nan 0.000 0.474 317 Q N 2.712 122.595 119.800 0.138 0.000 2.339 317 Q HA 0.158 4.499 4.340 0.001 0.000 0.205 317 Q C 0.251 176.314 176.000 0.106 0.000 0.925 317 Q CA 0.052 55.941 55.803 0.143 0.000 0.898 317 Q CB 0.250 29.101 28.738 0.188 0.000 1.013 317 Q HN 0.618 nan 8.270 nan 0.000 0.504 318 I N 3.902 124.527 120.570 0.093 0.000 3.089 318 I HA -0.192 3.978 4.170 0.001 0.000 0.321 318 I C -0.039 176.128 176.117 0.084 0.000 1.222 318 I CA 0.549 61.900 61.300 0.085 0.000 1.452 318 I CB -0.498 37.557 38.000 0.092 0.000 1.321 318 I HN 0.051 nan 8.210 nan 0.000 0.539 319 D N 4.387 124.834 120.400 0.079 0.000 2.362 319 D HA 0.081 4.721 4.640 0.001 0.000 0.242 319 D C 1.216 177.564 176.300 0.079 0.000 1.132 319 D CA -0.207 53.838 54.000 0.075 0.000 0.907 319 D CB 0.573 41.413 40.800 0.068 0.000 1.195 319 D HN 0.545 nan 8.370 nan 0.000 0.429 320 S N -0.185 115.560 115.700 0.074 0.000 2.603 320 S HA -0.131 4.340 4.470 0.001 0.000 0.229 320 S C 0.733 175.388 174.600 0.093 0.000 0.972 320 S CA 0.103 58.351 58.200 0.080 0.000 0.935 320 S CB -0.192 63.048 63.200 0.068 0.000 0.769 320 S HN 0.558 nan 8.310 nan 0.000 0.536 321 D N 0.746 121.196 120.400 0.083 0.000 2.388 321 D HA 0.036 4.677 4.640 0.001 0.000 0.221 321 D C 0.029 176.391 176.300 0.104 0.000 1.133 321 D CA -0.579 53.469 54.000 0.080 0.000 0.831 321 D CB -0.925 39.901 40.800 0.044 0.000 0.962 321 D HN 0.235 nan 8.370 nan 0.000 0.502 322 N N 1.932 120.709 118.700 0.128 0.000 2.365 322 N HA -0.100 4.641 4.740 0.001 0.000 0.265 322 N C 0.733 176.373 175.510 0.216 0.000 1.288 322 N CA 0.220 53.353 53.050 0.138 0.000 0.869 322 N CB 0.681 39.238 38.487 0.117 0.000 1.071 322 N HN 0.155 nan 8.380 nan 0.000 0.480 323 K N 3.328 123.829 120.400 0.169 0.000 2.442 323 K HA -0.039 4.282 4.320 0.001 0.000 0.198 323 K C 1.117 177.905 176.600 0.314 0.000 1.042 323 K CA 0.687 57.090 56.287 0.195 0.000 0.958 323 K CB 0.279 32.834 32.500 0.092 0.000 0.766 323 K HN 0.604 nan 8.250 nan 0.000 0.474 324 L N -0.722 120.638 121.223 0.228 0.000 2.693 324 L HA 0.136 4.477 4.340 0.001 0.000 0.235 324 L C 0.858 177.715 176.870 -0.022 0.000 1.127 324 L CA 0.065 54.984 54.840 0.133 0.000 0.914 324 L CB 0.590 42.684 42.059 0.059 0.000 1.193 324 L HN 0.324 nan 8.230 nan 0.000 0.502 325 G N 0.533 109.334 108.800 0.001 0.000 2.143 325 G HA2 -0.251 3.710 3.960 0.001 0.000 0.248 325 G HA3 -0.251 3.710 3.960 0.001 0.000 0.248 325 G C 0.279 175.118 174.900 -0.102 0.000 0.991 325 G CA 0.149 45.102 45.100 -0.245 0.000 0.689 325 G HN 0.093 nan 8.290 nan 0.000 0.522 326 V N 1.079 120.986 119.914 -0.011 0.000 2.599 326 V HA 0.442 4.563 4.120 0.001 0.000 0.300 326 V C 1.721 177.835 176.094 0.034 0.000 1.034 326 V CA 0.334 62.643 62.300 0.015 0.000 1.115 326 V CB 0.759 32.612 31.823 0.050 0.000 0.934 326 V HN 0.887 nan 8.190 nan 0.000 0.485 327 G N 3.608 112.426 108.800 0.030 0.000 2.353 327 G HA2 0.247 4.208 3.960 0.001 0.000 0.239 327 G HA3 0.247 4.208 3.960 0.001 0.000 0.239 327 G C 0.896 175.843 174.900 0.079 0.000 1.295 327 G CA 0.272 45.400 45.100 0.046 0.000 0.884 327 G HN 1.062 nan 8.290 nan 0.000 0.537 328 S N 0.675 116.418 115.700 0.073 0.000 2.512 328 S HA 0.130 4.600 4.470 0.001 0.000 0.216 328 S C 0.388 175.032 174.600 0.075 0.000 1.006 328 S CA -0.274 57.973 58.200 0.079 0.000 0.915 328 S CB 0.428 63.673 63.200 0.075 0.000 0.824 328 S HN 0.479 nan 8.310 nan 0.000 0.497 329 D N 2.636 123.077 120.400 0.068 0.000 2.360 329 D HA 0.384 5.025 4.640 0.001 0.000 0.242 329 D C -0.407 175.926 176.300 0.055 0.000 1.184 329 D CA 0.072 54.109 54.000 0.061 0.000 0.930 329 D CB 0.600 41.432 40.800 0.054 0.000 1.161 329 D HN 0.158 nan 8.370 nan 0.000 0.447 330 D N -0.680 119.748 120.400 0.046 0.000 2.383 330 D HA 0.487 5.127 4.640 0.001 0.000 0.248 330 D C -0.359 175.906 176.300 -0.059 0.000 1.170 330 D CA 0.182 54.187 54.000 0.008 0.000 0.977 330 D CB 0.845 41.695 40.800 0.085 0.000 1.120 330 D HN 0.089 nan 8.370 nan 0.000 0.481 331 T N -0.601 113.843 114.554 -0.184 0.000 3.041 331 T HA 0.467 4.818 4.350 0.001 0.000 0.321 331 T C -1.068 173.435 174.700 -0.328 0.000 1.184 331 T CA -0.671 61.306 62.100 -0.206 0.000 1.050 331 T CB 1.404 70.151 68.868 -0.202 0.000 1.159 331 T HN 0.035 nan 8.240 nan 0.000 0.469 332 V N 1.851 121.654 119.914 -0.184 0.000 2.444 332 V HA 0.808 4.929 4.120 0.001 0.000 0.294 332 V C 0.148 176.362 176.094 0.199 0.000 1.022 332 V CA -0.923 61.320 62.300 -0.095 0.000 0.850 332 V CB 1.434 33.121 31.823 -0.226 0.000 0.992 332 V HN 1.159 nan 8.190 nan 0.000 0.426 333 A N 4.714 127.684 122.820 0.249 0.000 2.310 333 A HA 0.877 5.198 4.320 0.001 0.000 0.299 333 A C -0.561 177.222 177.584 0.332 0.000 1.147 333 A CA -0.474 51.730 52.037 0.279 0.000 0.818 333 A CB 1.178 20.221 19.000 0.072 0.000 1.096 333 A HN 0.828 nan 8.150 nan 0.000 0.495 334 V N 1.203 121.323 119.914 0.343 0.000 2.577 334 V HA 0.780 4.901 4.120 0.001 0.000 0.303 334 V C 0.420 176.516 176.094 0.004 0.000 1.042 334 V CA -0.062 62.349 62.300 0.185 0.000 0.872 334 V CB 1.549 33.528 31.823 0.260 0.000 0.998 334 V HN 1.292 nan 8.190 nan 0.000 0.423 335 G N 3.229 111.781 108.800 -0.413 0.000 2.620 335 G HA2 0.795 4.755 3.960 0.001 0.000 0.301 335 G HA3 0.795 4.755 3.960 0.001 0.000 0.301 335 G C -1.680 172.887 174.900 -0.555 0.000 1.347 335 G CA -0.645 44.070 45.100 -0.642 0.000 0.971 335 G HN 0.826 nan 8.290 nan 0.000 0.488 336 I N 1.480 121.890 120.570 -0.266 0.000 2.478 336 I HA 0.656 4.827 4.170 0.001 0.000 0.287 336 I C -1.353 174.732 176.117 -0.053 0.000 1.042 336 I CA -0.933 60.297 61.300 -0.117 0.000 1.067 336 I CB 1.933 39.915 38.000 -0.030 0.000 1.233 336 I HN 0.243 nan 8.210 nan 0.000 0.431 337 V N 7.997 127.917 119.914 0.010 0.000 2.443 337 V HA 0.314 4.435 4.120 0.001 0.000 0.293 337 V C -1.050 175.112 176.094 0.114 0.000 1.021 337 V CA -0.597 61.733 62.300 0.049 0.000 0.848 337 V CB 1.476 33.341 31.823 0.071 0.000 0.998 337 V HN 0.624 nan 8.190 nan 0.000 0.424 338 Y N 5.740 126.053 120.300 0.023 0.000 2.330 338 Y HA 0.668 5.218 4.550 0.001 0.000 0.336 338 Y C 0.145 176.107 175.900 0.103 0.000 1.036 338 Y CA -0.240 57.896 58.100 0.060 0.000 1.125 338 Y CB 1.268 39.756 38.460 0.047 0.000 1.194 338 Y HN 0.757 nan 8.280 nan 0.000 0.469 339 Q N 5.611 124.982 119.800 -0.714 0.000 2.544 339 Q HA 0.688 5.029 4.340 0.001 0.000 0.291 339 Q C -1.845 173.848 176.000 -0.511 0.000 1.068 339 Q CA -0.928 54.604 55.803 -0.452 0.000 0.785 339 Q CB 3.013 31.628 28.738 -0.205 0.000 1.481 339 Q HN 0.671 nan 8.270 nan 0.000 0.430 340 F N 0.000 119.801 119.950 -0.248 0.000 2.286 340 F HA 0.000 4.528 4.527 0.001 0.000 0.279 340 F CA 0.000 57.945 58.000 -0.091 0.000 1.383 340 F CB 0.000 39.024 39.000 0.040 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574