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 1y3t_1_A DATA FIRST_RESID 5 DATA SEQUENCE CTHSLPKEKM PYLLRSGEGE RYLFGRQVAT VMANGRSTGD LFEIVLLSGG DATA SEQUENCE KGDAFPLHVH KDTHEGILVL DGKLELTLDG ERYLLISGDY ANIPAGTPHS DATA SEQUENCE YRMQSHRTRL VSYTMKGNVA HLYSVIGNPY DHAEHPPYAS EEVSNERFAE DATA SEQUENCE AAAVATIVFL DEAKPACSAK LAELTELPDG AVPYVLESGE GDRLLTGDQL DATA SEQUENCE HRIVAAQKNT DGQFIVVSSE GPKGDRIVDH YHEYHTETFY CLEGQMTMWT DATA SEQUENCE DGQEIQLNPG DFLHVPANTV HSYRLDSHYT KMVGVLVPGL FEPFFRTLGD DATA SEQUENCE PYEGHIFPCK PQALRFDRIL QNIEALDLKV 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 175.052 174.990 0.103 0.000 1.270 5 C CA 0.000 59.092 59.018 0.124 0.000 1.963 5 C CB 0.000 27.783 27.740 0.071 0.000 2.134 6 T N -1.527 113.036 114.554 0.016 0.000 2.969 6 T HA 0.548 4.903 4.350 0.009 0.000 0.250 6 T C 0.438 175.059 174.700 -0.131 0.000 1.021 6 T CA 0.760 62.795 62.100 -0.108 0.000 1.003 6 T CB -0.073 68.646 68.868 -0.249 0.000 1.040 6 T HN 0.805 nan 8.240 nan 0.000 0.492 7 H N -0.944 118.161 119.070 0.058 0.000 2.990 7 H HA 0.588 5.150 4.556 0.009 0.000 0.343 7 H C -0.618 174.723 175.328 0.022 0.000 1.270 7 H CA -0.848 55.226 56.048 0.043 0.000 1.118 7 H CB 1.806 31.580 29.762 0.021 0.000 1.861 7 H HN 0.227 nan 8.280 nan 0.000 0.544 8 S N 0.412 116.190 115.700 0.130 0.000 3.392 8 S HA -0.220 4.255 4.470 0.009 0.000 0.856 8 S C -0.697 173.880 174.600 -0.038 0.000 1.165 8 S CA -0.106 58.113 58.200 0.033 0.000 0.983 8 S CB -0.130 63.084 63.200 0.024 0.000 0.672 8 S HN 0.474 nan 8.310 nan 0.000 0.271 9 L N 6.606 127.769 121.223 -0.100 0.000 2.363 9 L HA 0.422 4.768 4.340 0.009 0.000 0.286 9 L C -1.884 174.837 176.870 -0.247 0.000 1.106 9 L CA -1.184 53.501 54.840 -0.260 0.000 0.859 9 L CB 0.226 42.190 42.059 -0.157 0.000 1.223 9 L HN 0.387 nan 8.230 nan 0.000 0.446 10 P HA 0.105 nan 4.420 nan 0.000 0.270 10 P C -0.427 176.801 177.300 -0.120 0.000 1.223 10 P CA -0.040 62.954 63.100 -0.176 0.000 0.785 10 P CB 0.579 32.194 31.700 -0.142 0.000 0.923 11 K N -0.127 120.239 120.400 -0.056 0.000 2.387 11 K HA 0.088 4.414 4.320 0.009 0.000 0.198 11 K C 0.491 177.080 176.600 -0.018 0.000 1.022 11 K CA 0.177 56.444 56.287 -0.034 0.000 1.128 11 K CB 0.214 32.703 32.500 -0.018 0.000 0.853 11 K HN 0.589 nan 8.250 nan 0.000 0.523 12 E N -0.577 119.619 120.200 -0.006 0.000 2.433 12 E HA 0.252 4.608 4.350 0.009 0.000 0.273 12 E C -1.177 175.457 176.600 0.056 0.000 0.950 12 E CA -1.269 55.142 56.400 0.018 0.000 0.796 12 E CB 1.003 30.718 29.700 0.025 0.000 1.330 12 E HN -0.194 nan 8.360 nan 0.000 0.455 13 K N 2.087 122.531 120.400 0.073 0.000 2.402 13 K HA 0.200 4.525 4.320 0.009 0.000 0.285 13 K C -0.654 176.061 176.600 0.190 0.000 1.054 13 K CA 0.335 56.705 56.287 0.138 0.000 1.001 13 K CB -0.012 32.556 32.500 0.114 0.000 0.946 13 K HN 0.642 nan 8.250 nan 0.000 0.473 14 M N 1.922 121.713 119.600 0.318 0.000 2.833 14 M HA 0.418 4.903 4.480 0.009 0.000 0.270 14 M C -2.900 173.592 176.300 0.320 0.000 1.209 14 M CA -2.339 53.109 55.300 0.247 0.000 0.826 14 M CB 1.672 34.378 32.600 0.178 0.000 1.657 14 M HN 0.146 nan 8.290 nan 0.000 0.492 15 P HA 0.286 nan 4.420 nan 0.000 0.268 15 P C -1.824 175.587 177.300 0.185 0.000 1.204 15 P CA 0.416 63.505 63.100 -0.018 0.000 0.768 15 P CB -0.030 31.646 31.700 -0.038 0.000 0.842 16 Y N 1.266 121.616 120.300 0.083 0.000 2.713 16 Y HA 0.741 5.296 4.550 0.009 0.000 0.335 16 Y C -2.293 173.666 175.900 0.098 0.000 1.222 16 Y CA -1.708 56.458 58.100 0.110 0.000 1.061 16 Y CB 0.848 39.416 38.460 0.180 0.000 1.314 16 Y HN 0.246 nan 8.280 nan 0.000 0.453 17 L N 2.817 124.247 121.223 0.345 0.000 2.441 17 L HA 0.690 5.036 4.340 0.009 0.000 0.270 17 L C -2.157 174.914 176.870 0.334 0.000 0.973 17 L CA -0.574 54.390 54.840 0.206 0.000 0.842 17 L CB 1.638 43.732 42.059 0.058 0.000 1.239 17 L HN 0.775 nan 8.230 nan 0.000 0.406 18 L N 5.241 126.720 121.223 0.426 0.000 2.313 18 L HA 0.629 4.974 4.340 0.009 0.000 0.283 18 L C 0.007 177.050 176.870 0.289 0.000 1.013 18 L CA -0.949 54.117 54.840 0.376 0.000 0.816 18 L CB 1.408 43.725 42.059 0.429 0.000 1.236 18 L HN 0.572 nan 8.230 nan 0.000 0.419 19 R N 1.200 121.833 120.500 0.223 0.000 2.615 19 R HA 0.196 4.541 4.340 0.009 0.000 0.270 19 R C 0.185 176.578 176.300 0.156 0.000 1.081 19 R CA -0.510 55.689 56.100 0.165 0.000 1.154 19 R CB 1.141 31.528 30.300 0.145 0.000 1.063 19 R HN 0.622 nan 8.270 nan 0.000 0.519 20 S N 0.066 115.839 115.700 0.122 0.000 2.544 20 S HA 0.243 4.718 4.470 0.009 0.000 0.290 20 S C 1.173 175.826 174.600 0.088 0.000 1.276 20 S CA 1.143 59.411 58.200 0.112 0.000 1.075 20 S CB -0.107 63.134 63.200 0.068 0.000 0.849 20 S HN 0.759 nan 8.310 nan 0.000 0.494 21 G N 3.735 112.588 108.800 0.089 0.000 2.254 21 G HA2 -0.180 3.786 3.960 0.009 0.000 0.225 21 G HA3 -0.180 3.786 3.960 0.009 0.000 0.225 21 G C -0.130 174.798 174.900 0.047 0.000 1.003 21 G CA 0.147 45.283 45.100 0.060 0.000 0.622 21 G HN 0.721 nan 8.290 nan 0.000 0.507 22 E N 0.187 120.427 120.200 0.068 0.000 2.312 22 E HA 0.571 4.926 4.350 0.009 0.000 0.259 22 E C 0.735 177.367 176.600 0.054 0.000 1.122 22 E CA 0.060 56.493 56.400 0.054 0.000 0.922 22 E CB 1.417 31.174 29.700 0.096 0.000 1.109 22 E HN 1.436 nan 8.360 nan 0.000 0.442 23 G N 0.720 109.535 108.800 0.026 0.000 2.331 23 G HA2 -0.133 3.833 3.960 0.009 0.000 0.479 23 G HA3 -0.133 3.833 3.960 0.009 0.000 0.479 23 G C -1.336 173.546 174.900 -0.029 0.000 1.262 23 G CA -0.973 44.132 45.100 0.009 0.000 1.029 23 G HN 0.468 nan 8.290 nan 0.000 0.487 24 E N 0.743 120.927 120.200 -0.027 0.000 2.115 24 E HA 0.439 4.795 4.350 0.009 0.000 0.282 24 E C 0.158 176.659 176.600 -0.166 0.000 0.987 24 E CA -0.353 55.989 56.400 -0.097 0.000 0.797 24 E CB 0.968 30.684 29.700 0.027 0.000 1.086 24 E HN 0.398 nan 8.360 nan 0.000 0.397 25 R N 2.938 123.260 120.500 -0.298 0.000 2.265 25 R HA 0.369 4.715 4.340 0.009 0.000 0.319 25 R C -1.005 175.063 176.300 -0.387 0.000 1.006 25 R CA -0.483 55.513 56.100 -0.174 0.000 0.880 25 R CB 0.826 31.129 30.300 0.006 0.000 1.077 25 R HN 0.449 nan 8.270 nan 0.000 0.454 26 Y N 1.965 122.368 120.300 0.170 0.000 2.425 26 Y HA 0.319 4.875 4.550 0.009 0.000 0.344 26 Y C -0.343 175.664 175.900 0.178 0.000 0.969 26 Y CA -1.173 57.041 58.100 0.190 0.000 1.052 26 Y CB 1.563 40.138 38.460 0.193 0.000 1.215 26 Y HN 0.366 nan 8.280 nan 0.000 0.451 27 L N 5.779 127.107 121.223 0.175 0.000 2.276 27 L HA 0.573 4.918 4.340 0.009 0.000 0.286 27 L C -1.143 175.820 176.870 0.155 0.000 1.061 27 L CA -0.545 54.243 54.840 -0.087 0.000 0.807 27 L CB -0.132 41.553 42.059 -0.622 0.000 1.177 27 L HN 0.503 nan 8.230 nan 0.000 0.429 28 F N 4.214 124.154 119.950 -0.017 0.000 2.617 28 F HA 0.802 5.334 4.527 0.009 0.000 0.325 28 F C 0.496 176.289 175.800 -0.012 0.000 1.179 28 F CA -0.132 57.874 58.000 0.011 0.000 0.965 28 F CB 0.619 39.661 39.000 0.069 0.000 1.232 28 F HN 0.884 nan 8.300 nan 0.000 0.461 29 G N 3.837 112.601 108.800 -0.060 0.000 2.591 29 G HA2 -0.407 3.558 3.960 0.009 0.000 0.298 29 G HA3 -0.407 3.558 3.960 0.009 0.000 0.298 29 G C 0.750 175.514 174.900 -0.226 0.000 1.195 29 G CA 0.693 45.711 45.100 -0.137 0.000 0.989 29 G HN 1.048 nan 8.290 nan 0.000 0.551 30 R N 0.960 121.293 120.500 -0.278 0.000 2.280 30 R HA 0.200 4.545 4.340 0.009 0.000 0.195 30 R C 1.158 177.212 176.300 -0.410 0.000 0.935 30 R CA 0.654 56.544 56.100 -0.349 0.000 1.033 30 R CB -0.082 30.010 30.300 -0.347 0.000 0.964 30 R HN 0.655 nan 8.270 nan 0.000 0.489 31 Q N 0.688 120.170 119.800 -0.530 0.000 2.332 31 Q HA 0.177 4.523 4.340 0.009 0.000 0.263 31 Q C -1.047 174.657 176.000 -0.493 0.000 0.979 31 Q CA -0.049 55.391 55.803 -0.604 0.000 0.885 31 Q CB 2.183 30.302 28.738 -1.032 0.000 1.218 31 Q HN -0.015 nan 8.270 nan 0.000 0.405 32 V N 1.798 121.631 119.914 -0.134 0.000 2.409 32 V HA 0.526 4.651 4.120 0.009 0.000 0.291 32 V C -0.465 175.722 176.094 0.154 0.000 1.020 32 V CA -0.736 61.584 62.300 0.033 0.000 0.848 32 V CB 1.497 33.369 31.823 0.083 0.000 0.990 32 V HN 0.822 nan 8.190 nan 0.000 0.430 33 A N 3.339 126.325 122.820 0.278 0.000 2.260 33 A HA 0.726 5.051 4.320 0.009 0.000 0.314 33 A C 0.170 177.812 177.584 0.097 0.000 1.257 33 A CA -0.367 51.734 52.037 0.108 0.000 0.871 33 A CB 0.598 19.559 19.000 -0.065 0.000 1.166 33 A HN 0.708 nan 8.150 nan 0.000 0.522 34 T N 2.959 117.516 114.554 0.004 0.000 2.874 34 T HA 0.347 4.702 4.350 0.009 0.000 0.321 34 T C -0.096 174.580 174.700 -0.041 0.000 1.075 34 T CA -0.207 61.900 62.100 0.011 0.000 0.966 34 T CB 0.546 69.420 68.868 0.010 0.000 1.001 34 T HN 0.389 nan 8.240 nan 0.000 0.476 35 V N 6.148 126.071 119.914 0.014 0.000 2.421 35 V HA 0.110 4.236 4.120 0.009 0.000 0.271 35 V C 1.121 177.190 176.094 -0.043 0.000 1.031 35 V CA 0.286 62.582 62.300 -0.007 0.000 1.032 35 V CB 0.099 31.980 31.823 0.097 0.000 1.009 35 V HN 0.952 nan 8.190 nan 0.000 0.477 36 M N 3.579 123.095 119.600 -0.139 0.000 2.414 36 M HA 0.468 4.954 4.480 0.009 0.000 0.251 36 M C 0.541 176.769 176.300 -0.121 0.000 1.116 36 M CA 0.456 55.623 55.300 -0.221 0.000 1.056 36 M CB 0.562 32.804 32.600 -0.597 0.000 1.388 36 M HN 0.649 nan 8.290 nan 0.000 0.487 37 A N 1.561 124.339 122.820 -0.070 0.000 2.555 37 A HA 0.657 4.982 4.320 0.009 0.000 0.297 37 A C -1.397 176.153 177.584 -0.056 0.000 1.060 37 A CA -0.924 51.119 52.037 0.009 0.000 0.710 37 A CB 1.112 20.149 19.000 0.061 0.000 1.282 37 A HN 0.375 nan 8.150 nan 0.000 0.399 38 N N 0.185 118.829 118.700 -0.094 0.000 3.157 38 N HA 0.594 5.339 4.740 0.009 0.000 0.291 38 N C 1.028 176.452 175.510 -0.143 0.000 1.515 38 N CA -0.143 52.856 53.050 -0.085 0.000 0.807 38 N CB 0.288 38.762 38.487 -0.021 0.000 1.672 38 N HN 0.738 nan 8.380 nan 0.000 0.592 39 G N -0.104 108.634 108.800 -0.103 0.000 2.469 39 G HA2 -0.274 3.691 3.960 0.009 0.000 0.219 39 G HA3 -0.274 3.691 3.960 0.009 0.000 0.219 39 G C 1.248 176.092 174.900 -0.094 0.000 1.150 39 G CA 0.616 45.652 45.100 -0.107 0.000 0.763 39 G HN 0.532 nan 8.290 nan 0.000 0.561 40 R N 0.447 120.905 120.500 -0.071 0.000 2.081 40 R HA -0.089 4.256 4.340 0.009 0.000 0.235 40 R C 3.095 179.360 176.300 -0.058 0.000 1.131 40 R CA 1.652 57.721 56.100 -0.052 0.000 0.960 40 R CB -0.431 29.846 30.300 -0.039 0.000 0.856 40 R HN 0.544 nan 8.270 nan 0.000 0.436 41 S N -0.223 115.425 115.700 -0.086 0.000 2.453 41 S HA -0.088 4.387 4.470 0.009 0.000 0.231 41 S C 1.776 176.311 174.600 -0.108 0.000 1.005 41 S CA 1.479 59.638 58.200 -0.069 0.000 0.949 41 S CB -0.043 63.101 63.200 -0.094 0.000 0.774 41 S HN 0.449 nan 8.310 nan 0.000 0.510 42 T N -3.808 110.608 114.554 -0.229 0.000 3.044 42 T HA 0.524 4.880 4.350 0.009 0.000 0.260 42 T C 1.293 175.921 174.700 -0.121 0.000 1.019 42 T CA 0.490 62.382 62.100 -0.347 0.000 0.921 42 T CB 0.079 68.495 68.868 -0.753 0.000 1.053 42 T HN 1.255 nan 8.240 nan 0.000 0.533 43 G N 2.237 111.000 108.800 -0.063 0.000 2.212 43 G HA2 -0.177 3.788 3.960 0.009 0.000 0.255 43 G HA3 -0.177 3.788 3.960 0.009 0.000 0.255 43 G C 0.063 174.957 174.900 -0.011 0.000 1.062 43 G CA -0.003 45.093 45.100 -0.007 0.000 0.815 43 G HN 0.470 nan 8.290 nan 0.000 0.497 44 D N -1.988 118.383 120.400 -0.049 0.000 3.039 44 D HA -0.208 4.437 4.640 0.009 0.000 0.222 44 D C 1.892 178.200 176.300 0.013 0.000 1.179 44 D CA 1.408 55.391 54.000 -0.028 0.000 0.880 44 D CB -1.104 39.691 40.800 -0.007 0.000 1.115 44 D HN 0.583 nan 8.370 nan 0.000 0.416 45 L N -1.233 120.000 121.223 0.017 0.000 2.068 45 L HA 0.042 4.387 4.340 0.009 0.000 0.204 45 L C 1.176 178.208 176.870 0.269 0.000 1.076 45 L CA 1.166 56.107 54.840 0.169 0.000 0.753 45 L CB -0.090 42.158 42.059 0.314 0.000 0.910 45 L HN 0.220 nan 8.230 nan 0.000 0.439 46 F N -2.749 117.220 119.950 0.032 0.000 2.799 46 F HA 0.515 5.046 4.527 0.008 0.000 0.316 46 F C -1.519 174.295 175.800 0.023 0.000 1.155 46 F CA -1.377 56.632 58.000 0.015 0.000 0.916 46 F CB 1.019 40.016 39.000 -0.005 0.000 1.294 46 F HN -0.235 nan 8.300 nan 0.000 0.447 47 E N 1.791 122.115 120.200 0.206 0.000 2.317 47 E HA 0.741 5.096 4.350 0.009 0.000 0.270 47 E C -1.488 175.253 176.600 0.236 0.000 0.885 47 E CA -0.946 55.519 56.400 0.108 0.000 0.760 47 E CB 3.383 33.114 29.700 0.052 0.000 1.227 47 E HN 0.605 nan 8.360 nan 0.000 0.434 48 I N 1.835 122.483 120.570 0.130 0.000 2.499 48 I HA 0.348 4.523 4.170 0.009 0.000 0.288 48 I C -1.109 174.944 176.117 -0.107 0.000 1.048 48 I CA -1.042 60.294 61.300 0.060 0.000 1.062 48 I CB 2.034 40.086 38.000 0.087 0.000 1.238 48 I HN 0.202 nan 8.210 nan 0.000 0.426 49 V N 6.558 126.370 119.914 -0.169 0.000 2.443 49 V HA 0.329 4.455 4.120 0.009 0.000 0.293 49 V C -0.315 175.614 176.094 -0.274 0.000 1.021 49 V CA -0.648 61.512 62.300 -0.234 0.000 0.848 49 V CB 1.979 33.609 31.823 -0.321 0.000 0.998 49 V HN 0.485 nan 8.190 nan 0.000 0.424 50 L N 6.607 127.692 121.223 -0.230 0.000 2.380 50 L HA 0.558 4.903 4.340 0.009 0.000 0.273 50 L C -0.727 176.057 176.870 -0.144 0.000 1.138 50 L CA 0.566 55.297 54.840 -0.182 0.000 0.832 50 L CB 0.639 42.634 42.059 -0.108 0.000 1.124 50 L HN 0.559 nan 8.230 nan 0.000 0.454 51 L N 5.243 126.391 121.223 -0.124 0.000 2.341 51 L HA 0.683 5.028 4.340 0.009 0.000 0.278 51 L C -0.274 176.576 176.870 -0.034 0.000 1.005 51 L CA -0.311 54.504 54.840 -0.043 0.000 0.818 51 L CB 1.850 43.893 42.059 -0.025 0.000 1.259 51 L HN 0.816 nan 8.230 nan 0.000 0.418 52 S N 1.253 116.962 115.700 0.014 0.000 2.595 52 S HA 1.014 5.489 4.470 0.009 0.000 0.281 52 S C -0.501 174.135 174.600 0.059 0.000 1.117 52 S CA -0.226 57.980 58.200 0.010 0.000 0.873 52 S CB 2.582 65.782 63.200 0.000 0.000 1.108 52 S HN 0.906 nan 8.310 nan 0.000 0.477 53 G N -0.227 108.630 108.800 0.096 0.000 2.490 53 G HA2 0.676 4.641 3.960 0.009 0.000 0.308 53 G HA3 0.676 4.641 3.960 0.009 0.000 0.308 53 G C -0.384 174.717 174.900 0.335 0.000 1.286 53 G CA -0.222 45.070 45.100 0.321 0.000 0.825 53 G HN 1.217 nan 8.290 nan 0.000 0.479 54 G N -0.955 108.080 108.800 0.392 0.000 2.705 54 G HA2 0.567 4.533 3.960 0.009 0.000 0.299 54 G HA3 0.567 4.533 3.960 0.009 0.000 0.299 54 G C -0.515 174.495 174.900 0.183 0.000 1.315 54 G CA -0.653 44.635 45.100 0.313 0.000 1.045 54 G HN 0.584 nan 8.290 nan 0.000 0.517 55 K N -0.493 120.034 120.400 0.211 0.000 2.412 55 K HA 0.410 4.735 4.320 0.009 0.000 0.281 55 K C 1.198 177.868 176.600 0.116 0.000 1.027 55 K CA 1.020 57.398 56.287 0.151 0.000 0.989 55 K CB 0.224 32.824 32.500 0.166 0.000 0.935 55 K HN 1.167 nan 8.250 nan 0.000 0.475 56 G N 3.156 112.012 108.800 0.094 0.000 2.199 56 G HA2 -0.215 3.750 3.960 0.009 0.000 0.254 56 G HA3 -0.215 3.750 3.960 0.009 0.000 0.254 56 G C -0.473 174.479 174.900 0.087 0.000 0.982 56 G CA 0.183 45.331 45.100 0.081 0.000 0.632 56 G HN 0.727 nan 8.290 nan 0.000 0.529 57 D N 1.488 121.949 120.400 0.101 0.000 2.383 57 D HA 0.589 5.234 4.640 0.009 0.000 0.252 57 D C 0.596 176.998 176.300 0.171 0.000 1.166 57 D CA 1.204 55.263 54.000 0.097 0.000 0.879 57 D CB 1.351 42.198 40.800 0.079 0.000 1.164 57 D HN 0.800 nan 8.370 nan 0.000 0.462 58 A N 2.367 125.249 122.820 0.102 0.000 2.384 58 A HA 0.708 5.033 4.320 0.009 0.000 0.312 58 A C -1.357 176.183 177.584 -0.073 0.000 1.113 58 A CA -0.763 51.300 52.037 0.042 0.000 0.779 58 A CB 1.266 20.275 19.000 0.014 0.000 1.307 58 A HN 0.467 nan 8.150 nan 0.000 0.436 59 F N 2.415 122.031 119.950 -0.557 0.000 2.493 59 F HA 0.596 5.129 4.527 0.009 0.000 0.329 59 F C -2.181 173.417 175.800 -0.336 0.000 1.126 59 F CA -2.201 55.471 58.000 -0.547 0.000 0.937 59 F CB 2.351 40.721 39.000 -1.049 0.000 1.146 59 F HN 0.365 nan 8.300 nan 0.000 0.442 60 P HA 0.027 nan 4.420 nan 0.000 0.268 60 P C -0.466 176.892 177.300 0.097 0.000 1.204 60 P CA -0.205 62.837 63.100 -0.096 0.000 0.768 60 P CB 1.046 32.651 31.700 -0.159 0.000 0.842 61 L N 4.763 126.060 121.223 0.124 0.000 2.628 61 L HA 0.021 4.367 4.340 0.009 0.000 0.292 61 L C 0.459 177.525 176.870 0.327 0.000 1.250 61 L CA 1.549 56.521 54.840 0.221 0.000 0.892 61 L CB -0.565 41.573 42.059 0.132 0.000 1.138 61 L HN 0.681 nan 8.230 nan 0.000 0.502 62 H N 3.305 122.444 119.070 0.115 0.000 3.003 62 H HA 0.576 5.137 4.556 0.009 0.000 0.327 62 H C -1.861 173.441 175.328 -0.042 0.000 1.353 62 H CA -0.807 55.289 56.048 0.080 0.000 1.142 62 H CB 0.611 30.478 29.762 0.176 0.000 1.864 62 H HN 0.493 nan 8.280 nan 0.000 0.529 63 V N 1.950 121.476 119.914 -0.646 0.000 2.960 63 V HA 0.442 4.567 4.120 0.009 0.000 0.315 63 V C -0.961 174.852 176.094 -0.467 0.000 1.087 63 V CA -0.660 61.255 62.300 -0.641 0.000 0.982 63 V CB 1.895 33.556 31.823 -0.270 0.000 1.039 63 V HN 0.973 nan 8.190 nan 0.000 0.437 64 H N 3.895 122.736 119.070 -0.381 0.000 2.541 64 H HA 0.442 5.003 4.556 0.009 0.000 0.316 64 H C 0.325 175.595 175.328 -0.097 0.000 1.043 64 H CA -0.777 55.167 56.048 -0.173 0.000 1.232 64 H CB 1.157 30.873 29.762 -0.077 0.000 1.406 64 H HN 0.550 nan 8.280 nan 0.000 0.469 65 K N 0.809 121.196 120.400 -0.022 0.000 2.097 65 K HA -0.115 4.210 4.320 0.009 0.000 0.205 65 K C 0.156 176.748 176.600 -0.014 0.000 1.050 65 K CA 1.267 57.537 56.287 -0.028 0.000 0.938 65 K CB 0.405 32.896 32.500 -0.015 0.000 0.718 65 K HN 0.385 nan 8.250 nan 0.000 0.442 66 D N -0.136 120.267 120.400 0.005 0.000 2.673 66 D HA 0.100 4.745 4.640 0.009 0.000 0.278 66 D C -1.365 174.929 176.300 -0.009 0.000 1.393 66 D CA 0.097 54.089 54.000 -0.014 0.000 0.805 66 D CB 0.769 41.563 40.800 -0.010 0.000 1.110 66 D HN -0.142 nan 8.370 nan 0.000 0.476 67 T N -0.280 114.300 114.554 0.045 0.000 3.031 67 T HA 0.256 4.611 4.350 0.009 0.000 0.305 67 T C -0.609 174.219 174.700 0.213 0.000 0.985 67 T CA -0.537 61.628 62.100 0.109 0.000 1.008 67 T CB 1.076 70.048 68.868 0.174 0.000 1.005 67 T HN 0.061 nan 8.240 nan 0.000 0.444 68 H N 1.867 121.044 119.070 0.177 0.000 2.803 68 H HA 0.322 4.883 4.556 0.009 0.000 0.330 68 H C 0.312 175.790 175.328 0.249 0.000 1.057 68 H CA -0.178 56.007 56.048 0.228 0.000 1.458 68 H CB 1.074 31.040 29.762 0.340 0.000 1.470 68 H HN 0.550 nan 8.280 nan 0.000 0.560 69 E N 2.196 122.618 120.200 0.370 0.000 2.263 69 E HA 0.557 4.912 4.350 0.009 0.000 0.264 69 E C -0.886 175.880 176.600 0.276 0.000 0.923 69 E CA -1.071 55.509 56.400 0.301 0.000 0.802 69 E CB 1.777 31.704 29.700 0.379 0.000 1.228 69 E HN 0.718 nan 8.360 nan 0.000 0.417 70 G N 2.201 111.139 108.800 0.231 0.000 2.667 70 G HA2 0.617 4.583 3.960 0.009 0.000 0.298 70 G HA3 0.617 4.583 3.960 0.009 0.000 0.298 70 G C -1.334 173.575 174.900 0.014 0.000 1.377 70 G CA -0.567 44.647 45.100 0.189 0.000 0.964 70 G HN 0.490 nan 8.290 nan 0.000 0.493 71 I N 1.359 121.763 120.570 -0.276 0.000 2.545 71 I HA 0.461 4.636 4.170 0.009 0.000 0.292 71 I C -0.882 175.098 176.117 -0.228 0.000 1.040 71 I CA -0.854 60.275 61.300 -0.284 0.000 1.068 71 I CB 2.367 40.182 38.000 -0.307 0.000 1.251 71 I HN 0.139 nan 8.210 nan 0.000 0.424 72 L N 6.892 128.039 121.223 -0.127 0.000 2.381 72 L HA 0.568 4.913 4.340 0.009 0.000 0.274 72 L C -0.951 175.891 176.870 -0.047 0.000 0.988 72 L CA -0.728 54.132 54.840 0.033 0.000 0.824 72 L CB 2.109 44.278 42.059 0.183 0.000 1.263 72 L HN 0.270 nan 8.230 nan 0.000 0.410 73 V N 5.885 125.785 119.914 -0.024 0.000 2.546 73 V HA 0.209 4.334 4.120 0.009 0.000 0.284 73 V C 0.881 176.983 176.094 0.013 0.000 1.050 73 V CA -0.047 62.228 62.300 -0.041 0.000 0.981 73 V CB 1.816 33.608 31.823 -0.051 0.000 0.990 73 V HN 0.790 nan 8.190 nan 0.000 0.474 74 L N 2.024 123.251 121.223 0.006 0.000 2.515 74 L HA 0.415 4.761 4.340 0.009 0.000 0.202 74 L C 0.148 177.037 176.870 0.032 0.000 1.056 74 L CA 0.534 55.404 54.840 0.051 0.000 0.847 74 L CB 0.459 42.560 42.059 0.071 0.000 1.131 74 L HN 0.612 nan 8.230 nan 0.000 0.484 75 D N -0.869 119.534 120.400 0.005 0.000 2.661 75 D HA 0.466 5.111 4.640 0.009 0.000 0.228 75 D C -0.208 176.083 176.300 -0.015 0.000 1.183 75 D CA 0.467 54.467 54.000 -0.000 0.000 0.844 75 D CB 2.849 43.647 40.800 -0.003 0.000 1.555 75 D HN 0.162 nan 8.370 nan 0.000 0.453 76 G N 1.532 110.326 108.800 -0.009 0.000 2.598 76 G HA2 -0.238 3.727 3.960 0.009 0.000 0.244 76 G HA3 -0.238 3.727 3.960 0.009 0.000 0.244 76 G C -0.760 174.133 174.900 -0.012 0.000 1.302 76 G CA -0.468 44.625 45.100 -0.011 0.000 0.903 76 G HN 0.520 nan 8.290 nan 0.000 0.575 77 K N -0.538 119.856 120.400 -0.010 0.000 2.244 77 K HA 0.669 4.994 4.320 0.009 0.000 0.260 77 K C -0.881 175.716 176.600 -0.006 0.000 0.951 77 K CA -0.742 55.542 56.287 -0.005 0.000 0.826 77 K CB 2.236 34.736 32.500 -0.000 0.000 1.108 77 K HN 0.573 nan 8.250 nan 0.000 0.433 78 L N 2.108 123.325 121.223 -0.010 0.000 2.372 78 L HA 0.303 4.648 4.340 0.009 0.000 0.274 78 L C -0.957 175.931 176.870 0.029 0.000 0.988 78 L CA -0.193 54.637 54.840 -0.017 0.000 0.833 78 L CB 1.670 43.669 42.059 -0.100 0.000 1.236 78 L HN 0.556 nan 8.230 nan 0.000 0.410 79 E N 3.999 124.243 120.200 0.073 0.000 2.223 79 E HA 0.374 4.729 4.350 0.009 0.000 0.282 79 E C -1.283 175.394 176.600 0.127 0.000 1.046 79 E CA -0.333 56.124 56.400 0.095 0.000 0.857 79 E CB 1.318 31.075 29.700 0.094 0.000 1.055 79 E HN 0.469 nan 8.360 nan 0.000 0.409 80 L N 3.435 124.734 121.223 0.128 0.000 2.333 80 L HA 0.367 4.712 4.340 0.009 0.000 0.280 80 L C -0.743 176.232 176.870 0.176 0.000 1.004 80 L CA -0.150 54.765 54.840 0.126 0.000 0.820 80 L CB 2.035 44.114 42.059 0.033 0.000 1.247 80 L HN 0.323 nan 8.230 nan 0.000 0.416 81 T N 6.002 120.648 114.554 0.153 0.000 2.799 81 T HA 0.636 4.991 4.350 0.009 0.000 0.286 81 T C -1.081 173.720 174.700 0.168 0.000 0.973 81 T CA -0.093 62.099 62.100 0.153 0.000 1.035 81 T CB 0.870 69.811 68.868 0.122 0.000 0.932 81 T HN 0.452 nan 8.240 nan 0.000 0.469 82 L N 4.083 125.424 121.223 0.197 0.000 2.491 82 L HA 0.415 4.760 4.340 0.009 0.000 0.267 82 L C -0.513 176.463 176.870 0.175 0.000 0.971 82 L CA -0.168 54.777 54.840 0.176 0.000 0.857 82 L CB 1.378 43.527 42.059 0.150 0.000 1.226 82 L HN 0.604 nan 8.230 nan 0.000 0.408 83 D N 4.423 124.907 120.400 0.140 0.000 2.735 83 D HA -0.167 4.478 4.640 0.009 0.000 0.235 83 D C 1.311 177.663 176.300 0.086 0.000 1.175 83 D CA 1.894 55.957 54.000 0.105 0.000 0.683 83 D CB -0.684 40.177 40.800 0.103 0.000 1.008 83 D HN 1.245 nan 8.370 nan 0.000 0.416 84 G N -0.313 108.531 108.800 0.074 0.000 2.196 84 G HA2 -0.338 3.628 3.960 0.009 0.000 0.268 84 G HA3 -0.338 3.628 3.960 0.009 0.000 0.268 84 G C 0.125 175.036 174.900 0.019 0.000 0.975 84 G CA 0.814 45.941 45.100 0.044 0.000 0.648 84 G HN 0.502 nan 8.290 nan 0.000 0.538 85 E N -0.010 120.206 120.200 0.027 0.000 2.202 85 E HA 0.576 4.931 4.350 0.009 0.000 0.272 85 E C 0.174 176.711 176.600 -0.105 0.000 0.951 85 E CA -0.766 55.578 56.400 -0.093 0.000 0.813 85 E CB 1.483 31.084 29.700 -0.165 0.000 1.151 85 E HN 0.344 nan 8.360 nan 0.000 0.398 86 R N 1.938 122.310 120.500 -0.213 0.000 2.460 86 R HA 0.460 4.805 4.340 0.009 0.000 0.303 86 R C -1.116 175.040 176.300 -0.240 0.000 0.968 86 R CA -0.508 55.528 56.100 -0.106 0.000 0.889 86 R CB 0.859 31.125 30.300 -0.055 0.000 1.123 86 R HN 0.478 nan 8.270 nan 0.000 0.455 87 Y N 1.841 122.149 120.300 0.014 0.000 2.553 87 Y HA 0.365 4.921 4.550 0.009 0.000 0.347 87 Y C -0.706 175.198 175.900 0.007 0.000 1.019 87 Y CA -0.974 57.132 58.100 0.009 0.000 1.032 87 Y CB 1.854 40.315 38.460 0.001 0.000 1.284 87 Y HN 0.368 nan 8.280 nan 0.000 0.466 88 L N 4.176 125.503 121.223 0.173 0.000 2.301 88 L HA 0.525 4.871 4.340 0.009 0.000 0.278 88 L C -1.510 175.406 176.870 0.076 0.000 1.022 88 L CA -0.307 54.591 54.840 0.098 0.000 0.854 88 L CB 0.102 42.197 42.059 0.060 0.000 1.226 88 L HN 0.457 nan 8.230 nan 0.000 0.429 89 L N 5.952 127.201 121.223 0.043 0.000 2.334 89 L HA 0.570 4.915 4.340 0.009 0.000 0.277 89 L C 0.274 177.147 176.870 0.005 0.000 1.075 89 L CA -0.642 54.205 54.840 0.012 0.000 0.804 89 L CB 1.260 43.299 42.059 -0.033 0.000 1.174 89 L HN 0.637 nan 8.230 nan 0.000 0.438 90 I N -1.509 119.068 120.570 0.012 0.000 3.617 90 I HA 0.501 4.676 4.170 0.009 0.000 0.283 90 I C 0.467 176.594 176.117 0.017 0.000 1.160 90 I CA -0.908 60.398 61.300 0.010 0.000 1.084 90 I CB 1.667 39.676 38.000 0.015 0.000 1.365 90 I HN 0.465 nan 8.210 nan 0.000 0.494 91 S N 0.576 116.289 115.700 0.022 0.000 2.575 91 S HA 0.349 4.825 4.470 0.009 0.000 0.295 91 S C 1.007 175.643 174.600 0.060 0.000 1.267 91 S CA 0.992 59.215 58.200 0.039 0.000 1.074 91 S CB -0.699 62.523 63.200 0.037 0.000 0.829 91 S HN 1.569 nan 8.310 nan 0.000 0.497 92 G N 4.357 113.205 108.800 0.081 0.000 2.241 92 G HA2 -0.202 3.764 3.960 0.009 0.000 0.244 92 G HA3 -0.202 3.764 3.960 0.009 0.000 0.244 92 G C -0.265 174.703 174.900 0.115 0.000 0.998 92 G CA 0.130 45.294 45.100 0.108 0.000 0.621 92 G HN 0.714 nan 8.290 nan 0.000 0.519 93 D N 0.076 120.526 120.400 0.082 0.000 2.424 93 D HA 0.441 5.086 4.640 0.009 0.000 0.244 93 D C -0.149 176.209 176.300 0.096 0.000 1.134 93 D CA 0.224 54.271 54.000 0.078 0.000 0.881 93 D CB 0.778 41.594 40.800 0.027 0.000 1.191 93 D HN 0.310 nan 8.370 nan 0.000 0.445 94 Y N 0.883 121.190 120.300 0.012 0.000 2.352 94 Y HA 0.480 5.036 4.550 0.009 0.000 0.339 94 Y C -0.870 174.974 175.900 -0.092 0.000 0.992 94 Y CA -1.070 57.028 58.100 -0.003 0.000 1.100 94 Y CB 1.282 39.778 38.460 0.060 0.000 1.192 94 Y HN 0.382 nan 8.280 nan 0.000 0.458 95 A N 5.501 127.703 122.820 -1.029 0.000 2.291 95 A HA 0.374 4.700 4.320 0.009 0.000 0.311 95 A C -0.997 175.821 177.584 -1.276 0.000 1.224 95 A CA -0.867 50.627 52.037 -0.906 0.000 0.821 95 A CB 0.195 18.838 19.000 -0.596 0.000 1.172 95 A HN 0.809 nan 8.150 nan 0.000 0.494 96 N N 1.839 119.890 118.700 -1.082 0.000 2.442 96 N HA 0.385 5.130 4.740 0.009 0.000 0.265 96 N C -0.624 174.664 175.510 -0.369 0.000 1.138 96 N CA 0.179 52.826 53.050 -0.672 0.000 0.956 96 N CB 0.112 37.984 38.487 -1.025 0.000 1.067 96 N HN 0.525 nan 8.380 nan 0.000 0.474 97 I N 4.704 125.190 120.570 -0.139 0.000 2.750 97 I HA 0.290 4.465 4.170 0.009 0.000 0.279 97 I C -2.251 173.911 176.117 0.075 0.000 1.206 97 I CA -1.971 59.328 61.300 -0.001 0.000 1.101 97 I CB 1.168 39.233 38.000 0.109 0.000 1.431 97 I HN 0.269 nan 8.210 nan 0.000 0.551 98 P HA -0.032 nan 4.420 nan 0.000 0.266 98 P C 0.301 177.731 177.300 0.217 0.000 1.193 98 P CA 0.045 63.186 63.100 0.069 0.000 0.770 98 P CB 0.590 32.288 31.700 -0.003 0.000 0.836 99 A N 2.702 125.792 122.820 0.451 0.000 2.587 99 A HA 0.342 4.667 4.320 0.009 0.000 0.233 99 A C 1.654 179.271 177.584 0.054 0.000 1.049 99 A CA 1.069 53.193 52.037 0.144 0.000 0.754 99 A CB -1.434 17.614 19.000 0.080 0.000 0.977 99 A HN 0.890 nan 8.150 nan 0.000 0.509 100 G N 1.301 110.072 108.800 -0.048 0.000 2.284 100 G HA2 -0.213 3.753 3.960 0.009 0.000 0.230 100 G HA3 -0.213 3.753 3.960 0.009 0.000 0.230 100 G C 0.499 175.371 174.900 -0.045 0.000 1.021 100 G CA 0.436 45.515 45.100 -0.035 0.000 0.619 100 G HN 1.389 nan 8.290 nan 0.000 0.510 101 T N 5.091 119.623 114.554 -0.037 0.000 2.779 101 T HA 0.500 4.855 4.350 0.009 0.000 0.296 101 T C -2.017 172.679 174.700 -0.008 0.000 0.938 101 T CA -0.295 61.816 62.100 0.018 0.000 1.119 101 T CB 1.828 70.742 68.868 0.076 0.000 0.891 101 T HN 0.301 nan 8.240 nan 0.000 0.526 102 P HA 0.147 nan 4.420 nan 0.000 0.271 102 P C -0.581 176.873 177.300 0.258 0.000 1.216 102 P CA -0.077 63.060 63.100 0.061 0.000 0.776 102 P CB 0.392 32.133 31.700 0.068 0.000 0.881 103 H N -0.579 118.607 119.070 0.193 0.000 3.094 103 H HA 0.558 5.119 4.556 0.009 0.000 0.335 103 H C -1.781 173.713 175.328 0.277 0.000 1.254 103 H CA -0.930 55.253 56.048 0.224 0.000 1.240 103 H CB 1.038 30.912 29.762 0.188 0.000 1.936 103 H HN 0.485 nan 8.280 nan 0.000 0.536 104 S N 1.890 117.811 115.700 0.368 0.000 2.607 104 S HA 0.596 5.072 4.470 0.009 0.000 0.273 104 S C -1.453 173.275 174.600 0.214 0.000 1.148 104 S CA -0.779 57.562 58.200 0.235 0.000 0.833 104 S CB 2.216 65.505 63.200 0.148 0.000 1.130 104 S HN 0.836 nan 8.310 nan 0.000 0.470 105 Y N -0.487 119.896 120.300 0.139 0.000 2.545 105 Y HA 0.825 5.380 4.550 0.009 0.000 0.348 105 Y C -0.739 175.224 175.900 0.104 0.000 1.002 105 Y CA -1.236 56.917 58.100 0.088 0.000 1.039 105 Y CB 1.503 39.986 38.460 0.038 0.000 1.271 105 Y HN 1.007 nan 8.280 nan 0.000 0.467 106 R N 4.830 125.540 120.500 0.350 0.000 2.502 106 R HA 0.516 4.861 4.340 0.009 0.000 0.300 106 R C -1.315 175.132 176.300 0.245 0.000 0.984 106 R CA -0.763 55.505 56.100 0.279 0.000 0.882 106 R CB 1.212 31.595 30.300 0.139 0.000 1.180 106 R HN 1.008 nan 8.270 nan 0.000 0.444 107 M N 3.547 123.301 119.600 0.257 0.000 2.239 107 M HA 0.039 4.524 4.480 0.009 0.000 0.348 107 M C 0.534 176.888 176.300 0.090 0.000 1.239 107 M CA 0.473 55.847 55.300 0.123 0.000 1.114 107 M CB 0.981 33.656 32.600 0.124 0.000 1.641 107 M HN 0.473 nan 8.290 nan 0.000 0.453 108 Q N 0.798 120.628 119.800 0.051 0.000 2.127 108 Q HA 0.325 4.670 4.340 0.009 0.000 0.222 108 Q C -0.620 175.382 176.000 0.003 0.000 0.794 108 Q CA 0.161 55.982 55.803 0.031 0.000 1.010 108 Q CB 1.162 29.913 28.738 0.022 0.000 1.170 108 Q HN 0.663 nan 8.270 nan 0.000 0.479 109 S N -1.266 114.444 115.700 0.018 0.000 2.607 109 S HA 0.399 4.874 4.470 0.009 0.000 0.303 109 S C 0.529 175.187 174.600 0.096 0.000 1.086 109 S CA -0.614 57.593 58.200 0.011 0.000 0.995 109 S CB 1.240 64.442 63.200 0.004 0.000 1.084 109 S HN 0.262 nan 8.310 nan 0.000 0.507 110 H N 0.432 119.488 119.070 -0.024 0.000 2.457 110 H HA 0.086 4.647 4.556 0.009 0.000 0.294 110 H C 0.974 176.236 175.328 -0.110 0.000 1.064 110 H CA 0.739 56.765 56.048 -0.036 0.000 1.330 110 H CB 0.357 30.097 29.762 -0.037 0.000 1.395 110 H HN 0.181 nan 8.280 nan 0.000 0.541 111 R N 1.038 121.550 120.500 0.019 0.000 2.521 111 R HA 0.189 4.535 4.340 0.009 0.000 0.295 111 R C -1.565 174.705 176.300 -0.050 0.000 1.183 111 R CA -0.247 55.790 56.100 -0.104 0.000 0.957 111 R CB 1.149 31.370 30.300 -0.131 0.000 1.171 111 R HN -0.074 nan 8.270 nan 0.000 0.494 112 T N 4.716 119.243 114.554 -0.045 0.000 2.786 112 T HA 0.505 4.860 4.350 0.009 0.000 0.283 112 T C -0.613 174.054 174.700 -0.055 0.000 0.992 112 T CA -0.697 61.381 62.100 -0.037 0.000 0.954 112 T CB 1.158 70.015 68.868 -0.018 0.000 0.934 112 T HN 0.480 nan 8.240 nan 0.000 0.440 113 R N 2.339 122.804 120.500 -0.058 0.000 2.686 113 R HA 0.865 5.210 4.340 0.009 0.000 0.286 113 R C -0.936 175.310 176.300 -0.090 0.000 0.969 113 R CA -1.044 55.018 56.100 -0.064 0.000 0.898 113 R CB 1.673 31.956 30.300 -0.028 0.000 1.183 113 R HN 0.611 nan 8.270 nan 0.000 0.456 114 L N -2.065 119.078 121.223 -0.134 0.000 2.409 114 L HA 0.823 5.169 4.340 0.009 0.000 0.255 114 L C -1.106 175.639 176.870 -0.207 0.000 1.027 114 L CA -1.282 53.454 54.840 -0.173 0.000 0.834 114 L CB 1.992 43.895 42.059 -0.260 0.000 1.426 114 L HN 0.259 nan 8.230 nan 0.000 0.411 115 V N 0.889 120.637 119.914 -0.276 0.000 2.459 115 V HA 0.575 4.700 4.120 0.009 0.000 0.295 115 V C -0.042 175.720 176.094 -0.553 0.000 1.029 115 V CA -0.245 61.797 62.300 -0.431 0.000 0.874 115 V CB 1.622 33.110 31.823 -0.558 0.000 0.985 115 V HN 0.830 nan 8.190 nan 0.000 0.438 116 S N 5.041 120.461 115.700 -0.466 0.000 2.438 116 S HA 0.604 5.080 4.470 0.009 0.000 0.316 116 S C -1.071 173.361 174.600 -0.280 0.000 1.084 116 S CA -0.430 57.568 58.200 -0.337 0.000 1.107 116 S CB 0.198 63.302 63.200 -0.160 0.000 0.981 116 S HN 0.532 nan 8.310 nan 0.000 0.466 117 Y N 2.975 123.258 120.300 -0.028 0.000 2.335 117 Y HA 0.444 5.000 4.550 0.010 0.000 0.339 117 Y C 0.924 176.774 175.900 -0.083 0.000 0.987 117 Y CA -0.748 57.310 58.100 -0.069 0.000 1.140 117 Y CB 1.934 40.312 38.460 -0.136 0.000 1.173 117 Y HN 0.441 nan 8.280 nan 0.000 0.486 118 T N 5.419 120.040 114.554 0.112 0.000 2.879 118 T HA 0.345 4.700 4.350 0.009 0.000 0.290 118 T C -0.294 174.463 174.700 0.094 0.000 0.993 118 T CA -0.796 61.363 62.100 0.098 0.000 0.975 118 T CB 0.479 69.417 68.868 0.117 0.000 0.981 118 T HN 0.383 nan 8.240 nan 0.000 0.439 119 M N 3.328 122.975 119.600 0.078 0.000 2.228 119 M HA 0.413 4.898 4.480 0.009 0.000 0.326 119 M C 0.887 177.258 176.300 0.119 0.000 1.122 119 M CA 0.199 55.569 55.300 0.117 0.000 1.161 119 M CB 0.252 32.945 32.600 0.156 0.000 1.437 119 M HN 0.785 nan 8.290 nan 0.000 0.465 120 K N 0.786 121.263 120.400 0.129 0.000 2.009 120 K HA -0.233 4.092 4.320 0.009 0.000 0.262 120 K C 0.640 177.259 176.600 0.032 0.000 1.647 120 K CA 1.219 57.551 56.287 0.076 0.000 0.655 120 K CB -1.536 30.994 32.500 0.050 0.000 0.797 120 K HN 1.006 nan 8.250 nan 0.000 0.855 121 G N 0.533 109.328 108.800 -0.008 0.000 4.110 121 G HA2 0.128 4.093 3.960 0.009 0.000 0.292 121 G HA3 0.128 4.093 3.960 0.009 0.000 0.292 121 G C -0.303 174.545 174.900 -0.086 0.000 1.020 121 G CA 0.014 45.085 45.100 -0.048 0.000 0.808 121 G HN 0.480 nan 8.290 nan 0.000 0.474 122 N N 0.721 119.383 118.700 -0.063 0.000 2.538 122 N HA 0.317 5.063 4.740 0.009 0.000 0.291 122 N C 0.469 175.942 175.510 -0.062 0.000 1.323 122 N CA -0.165 52.816 53.050 -0.115 0.000 0.934 122 N CB 0.692 39.129 38.487 -0.084 0.000 1.255 122 N HN 0.051 nan 8.380 nan 0.000 0.509 123 V N -0.845 119.064 119.914 -0.008 0.000 3.219 123 V HA 0.158 4.283 4.120 0.009 0.000 0.214 123 V C 1.920 178.081 176.094 0.110 0.000 1.433 123 V CA 0.548 62.872 62.300 0.040 0.000 1.301 123 V CB -0.268 31.537 31.823 -0.030 0.000 1.160 123 V HN 0.242 nan 8.190 nan 0.000 0.505 124 A N 1.343 124.245 122.820 0.136 0.000 2.024 124 A HA -0.268 4.057 4.320 0.009 0.000 0.220 124 A C 1.961 179.659 177.584 0.189 0.000 1.164 124 A CA 2.161 54.330 52.037 0.220 0.000 0.643 124 A CB -0.820 18.273 19.000 0.156 0.000 0.806 124 A HN 0.891 nan 8.150 nan 0.000 0.451 125 H N 0.640 119.680 119.070 -0.051 0.000 2.545 125 H HA -0.030 4.531 4.556 0.009 0.000 0.282 125 H C 1.514 176.722 175.328 -0.201 0.000 1.020 125 H CA 1.262 57.247 56.048 -0.106 0.000 1.243 125 H CB -1.010 28.706 29.762 -0.075 0.000 1.377 125 H HN 0.496 nan 8.280 nan 0.000 0.581 126 L N -1.158 119.765 121.223 -0.499 0.000 2.187 126 L HA -0.090 4.255 4.340 0.009 0.000 0.213 126 L C 1.824 178.326 176.870 -0.613 0.000 1.100 126 L CA 1.342 55.823 54.840 -0.598 0.000 0.765 126 L CB -1.552 40.200 42.059 -0.511 0.000 0.904 126 L HN -0.013 nan 8.230 nan 0.000 0.437 127 Y N 1.023 121.090 120.300 -0.389 0.000 2.352 127 Y HA -0.140 4.415 4.550 0.009 0.000 0.292 127 Y C 2.932 178.424 175.900 -0.681 0.000 1.136 127 Y CA 1.282 59.107 58.100 -0.459 0.000 1.227 127 Y CB -0.551 37.736 38.460 -0.289 0.000 0.991 127 Y HN 0.489 nan 8.280 nan 0.000 0.545 128 S N -1.280 113.933 115.700 -0.812 0.000 2.461 128 S HA -0.077 4.399 4.470 0.009 0.000 0.228 128 S C 1.792 176.138 174.600 -0.422 0.000 1.005 128 S CA 0.907 58.537 58.200 -0.949 0.000 0.942 128 S CB -0.798 61.977 63.200 -0.708 0.000 0.776 128 S HN 0.184 nan 8.310 nan 0.000 0.514 129 V N 2.776 122.449 119.914 -0.402 0.000 2.379 129 V HA 0.035 4.161 4.120 0.009 0.000 0.243 129 V C 2.417 178.392 176.094 -0.198 0.000 1.035 129 V CA 1.545 63.679 62.300 -0.277 0.000 1.035 129 V CB -0.670 30.965 31.823 -0.313 0.000 0.673 129 V HN 0.724 nan 8.190 nan 0.000 0.457 130 I N -1.106 119.320 120.570 -0.239 0.000 3.059 130 I HA 0.367 4.542 4.170 0.009 0.000 0.270 130 I C 1.128 177.229 176.117 -0.027 0.000 1.238 130 I CA 0.839 62.041 61.300 -0.163 0.000 1.478 130 I CB -0.515 37.323 38.000 -0.271 0.000 1.097 130 I HN 0.194 nan 8.210 nan 0.000 0.455 131 G N 0.598 109.407 108.800 0.014 0.000 2.932 131 G HA2 0.530 4.495 3.960 0.009 0.000 0.283 131 G HA3 0.530 4.495 3.960 0.009 0.000 0.283 131 G C -1.217 173.808 174.900 0.209 0.000 1.336 131 G CA -0.790 44.427 45.100 0.194 0.000 1.056 131 G HN 0.120 nan 8.290 nan 0.000 0.522 132 N N -0.303 118.562 118.700 0.276 0.000 2.312 132 N HA 0.479 5.225 4.740 0.009 0.000 0.296 132 N C -2.926 172.778 175.510 0.324 0.000 1.193 132 N CA -1.171 52.048 53.050 0.281 0.000 0.773 132 N CB 2.090 40.678 38.487 0.169 0.000 1.435 132 N HN 0.088 nan 8.380 nan 0.000 0.484 133 P HA 0.037 nan 4.420 nan 0.000 0.267 133 P C -1.103 176.269 177.300 0.120 0.000 1.200 133 P CA 0.525 63.637 63.100 0.020 0.000 0.772 133 P CB 0.223 31.916 31.700 -0.012 0.000 0.855 134 Y N 1.544 121.765 120.300 -0.131 0.000 2.361 134 Y HA 0.218 4.773 4.550 0.009 0.000 0.328 134 Y C 0.295 176.126 175.900 -0.115 0.000 1.044 134 Y CA -0.734 57.333 58.100 -0.055 0.000 1.085 134 Y CB 1.252 39.720 38.460 0.014 0.000 1.194 134 Y HN 0.294 nan 8.280 nan 0.000 0.438 135 D N 2.557 122.612 120.400 -0.575 0.000 2.363 135 D HA -0.020 4.625 4.640 0.009 0.000 0.226 135 D C -0.024 175.798 176.300 -0.796 0.000 1.020 135 D CA 1.114 54.718 54.000 -0.660 0.000 0.892 135 D CB 0.050 40.381 40.800 -0.780 0.000 0.900 135 D HN 0.442 nan 8.370 nan 0.000 0.531 136 H N -0.957 117.704 119.070 -0.682 0.000 2.569 136 H HA 0.500 5.062 4.556 0.009 0.000 0.357 136 H C 0.758 176.045 175.328 -0.069 0.000 1.153 136 H CA -0.612 55.209 56.048 -0.380 0.000 1.193 136 H CB 2.187 31.687 29.762 -0.438 0.000 1.602 136 H HN -0.132 nan 8.280 nan 0.000 0.523 137 A N 2.319 125.213 122.820 0.124 0.000 1.898 137 A HA -0.037 4.288 4.320 0.009 0.000 0.214 137 A C 0.842 178.521 177.584 0.159 0.000 1.183 137 A CA 0.911 53.018 52.037 0.117 0.000 0.622 137 A CB 0.149 19.191 19.000 0.069 0.000 0.824 137 A HN 0.579 nan 8.150 nan 0.000 0.444 138 E N -0.310 119.986 120.200 0.161 0.000 2.239 138 E HA 0.275 4.630 4.350 0.009 0.000 0.261 138 E C -0.510 176.233 176.600 0.238 0.000 1.016 138 E CA -0.592 55.889 56.400 0.135 0.000 0.882 138 E CB 0.585 30.319 29.700 0.056 0.000 1.190 138 E HN 0.737 nan 8.360 nan 0.000 0.415 139 H N 0.249 119.344 119.070 0.043 0.000 2.732 139 H HA 0.283 4.844 4.556 0.009 0.000 0.351 139 H C -2.129 173.186 175.328 -0.022 0.000 1.090 139 H CA -1.695 54.346 56.048 -0.011 0.000 1.431 139 H CB 0.584 30.305 29.762 -0.069 0.000 1.447 139 H HN 0.086 nan 8.280 nan 0.000 0.582 140 P HA 0.103 nan 4.420 nan 0.000 0.276 140 P C -2.240 174.903 177.300 -0.262 0.000 1.244 140 P CA -1.935 61.146 63.100 -0.033 0.000 0.801 140 P CB 1.203 32.897 31.700 -0.011 0.000 1.006 141 P HA -0.072 nan 4.420 nan 0.000 0.218 141 P C -0.222 176.541 177.300 -0.896 0.000 1.148 141 P CA 1.669 64.458 63.100 -0.518 0.000 0.822 141 P CB -0.064 31.342 31.700 -0.490 0.000 0.784 142 Y N -2.067 118.151 120.300 -0.135 0.000 2.581 142 Y HA 0.612 5.167 4.550 0.009 0.000 0.345 142 Y C 0.494 176.312 175.900 -0.137 0.000 1.036 142 Y CA -1.567 56.459 58.100 -0.124 0.000 1.042 142 Y CB 1.186 39.604 38.460 -0.071 0.000 1.289 142 Y HN -0.188 nan 8.280 nan 0.000 0.471 143 A N 0.475 123.323 122.820 0.046 0.000 2.239 143 A HA 0.756 5.081 4.320 0.009 0.000 0.303 143 A C -0.431 177.157 177.584 0.007 0.000 1.114 143 A CA -0.278 51.742 52.037 -0.028 0.000 0.871 143 A CB 0.170 19.142 19.000 -0.046 0.000 1.201 143 A HN 0.814 nan 8.150 nan 0.000 0.506 144 S N -1.345 114.348 115.700 -0.012 0.000 2.593 144 S HA 0.636 5.111 4.470 0.009 0.000 0.178 144 S C -0.203 174.398 174.600 0.000 0.000 1.114 144 S CA 0.481 58.682 58.200 0.001 0.000 1.199 144 S CB -0.107 63.101 63.200 0.014 0.000 1.564 144 S HN 1.660 nan 8.310 nan 0.000 0.407 145 E N 1.669 121.866 120.200 -0.005 0.000 1.513 145 E HA 0.667 5.022 4.350 0.009 0.000 0.186 145 E C -0.592 176.010 176.600 0.003 0.000 1.981 145 E CA -0.154 56.248 56.400 0.004 0.000 1.180 145 E CB -0.156 nan 29.700 nan 0.000 1.421 145 E HN 0.343 nan 8.360 nan 0.000 0.699 146 E N -2.164 118.041 120.200 0.008 0.000 1.314 146 E HA 0.263 4.618 4.350 0.009 0.000 0.200 146 E C -0.213 176.391 176.600 0.007 0.000 0.874 146 E CA 0.762 57.174 56.400 0.020 0.000 0.958 146 E CB 0.101 29.807 29.700 0.010 0.000 4.488 146 E HN 0.604 nan 8.360 nan 0.000 0.638 147 V N 0.744 120.650 119.914 -0.013 0.000 3.203 147 V HA 0.691 4.816 4.120 0.009 0.000 0.305 147 V C 0.013 176.085 176.094 -0.036 0.000 1.361 147 V CA -0.545 61.736 62.300 -0.031 0.000 1.066 147 V CB 1.068 32.877 31.823 -0.024 0.000 1.085 147 V HN 0.476 nan 8.190 nan 0.000 0.456 148 S N 0.546 116.221 115.700 -0.041 0.000 4.525 148 S HA 0.216 4.691 4.470 0.009 0.000 0.654 148 S C 1.089 175.662 174.600 -0.044 0.000 1.127 148 S CA 2.237 60.411 58.200 -0.043 0.000 1.103 148 S CB -1.398 nan 63.200 nan 0.000 2.043 148 S HN 2.710 nan 8.310 nan 0.000 0.334 149 N N 0.782 119.452 118.700 -0.050 0.000 1.750 149 N HA -0.201 4.544 4.740 0.009 0.000 0.212 149 N C 1.228 176.705 175.510 -0.055 0.000 1.124 149 N CA 1.830 54.852 53.050 -0.045 0.000 4.303 149 N CB -1.901 nan 38.487 nan 0.000 0.737 149 N HN 1.087 nan 8.380 nan 0.000 0.321 150 E N 1.204 121.370 120.200 -0.058 0.000 2.463 150 E HA -0.057 4.298 4.350 0.009 0.000 0.201 150 E C 0.117 176.656 176.600 -0.101 0.000 1.045 150 E CA 0.670 57.025 56.400 -0.075 0.000 0.872 150 E CB -0.217 29.446 29.700 -0.062 0.000 0.797 150 E HN 0.736 nan 8.360 nan 0.000 0.538 151 R N -0.685 119.760 120.500 -0.092 0.000 2.870 151 R HA 0.247 4.592 4.340 0.009 0.000 0.254 151 R C 0.799 177.057 176.300 -0.071 0.000 1.392 151 R CA 0.411 56.457 56.100 -0.091 0.000 1.322 151 R CB -0.876 29.370 30.300 -0.090 0.000 1.205 151 R HN 0.096 nan 8.270 nan 0.000 0.597 152 F N 0.397 120.308 119.950 -0.064 0.000 2.568 152 F HA -0.456 4.076 4.527 0.009 0.000 0.685 152 F C 2.295 178.038 175.800 -0.095 0.000 0.487 152 F CA 2.036 59.992 58.000 -0.073 0.000 0.705 152 F CB -1.924 nan 39.000 nan 0.000 1.601 152 F HN 0.584 nan 8.300 nan 0.000 0.264 153 A N -0.630 122.114 122.820 -0.127 0.000 1.884 153 A HA -0.232 4.094 4.320 0.009 0.000 0.219 153 A C 1.759 179.291 177.584 -0.087 0.000 1.197 153 A CA 2.550 54.491 52.037 -0.160 0.000 0.637 153 A CB -1.312 17.566 19.000 -0.203 0.000 0.827 153 A HN 1.079 nan 8.150 nan 0.000 0.450 154 E N -1.032 119.132 120.200 -0.060 0.000 2.265 154 E HA -0.042 4.313 4.350 0.009 0.000 0.196 154 E C 1.851 178.440 176.600 -0.017 0.000 0.996 154 E CA 0.724 57.107 56.400 -0.028 0.000 0.832 154 E CB -0.153 29.531 29.700 -0.027 0.000 0.756 154 E HN 0.634 nan 8.360 nan 0.000 0.491 155 A N -0.379 122.427 122.820 -0.023 0.000 2.267 155 A HA 0.346 4.671 4.320 0.009 0.000 0.213 155 A C 1.694 179.283 177.584 0.007 0.000 1.192 155 A CA 0.739 52.769 52.037 -0.012 0.000 0.851 155 A CB 0.427 19.415 19.000 -0.020 0.000 0.881 155 A HN 0.224 nan 8.150 nan 0.000 0.494 156 A N -1.657 121.178 122.820 0.025 0.000 2.456 156 A HA 0.748 5.073 4.320 0.009 0.000 0.237 156 A C 0.713 178.421 177.584 0.206 0.000 1.217 156 A CA 0.836 52.934 52.037 0.102 0.000 0.962 156 A CB 0.049 19.110 19.000 0.102 0.000 1.079 156 A HN 1.183 nan 8.150 nan 0.000 0.536 157 A N -0.852 122.053 122.820 0.142 0.000 2.594 157 A HA 0.574 4.899 4.320 0.009 0.000 0.291 157 A C -0.699 176.911 177.584 0.043 0.000 1.105 157 A CA -0.371 51.755 52.037 0.148 0.000 0.694 157 A CB 0.666 19.848 19.000 0.302 0.000 1.291 157 A HN 0.549 nan 8.150 nan 0.000 0.410 158 V N 0.981 120.908 119.914 0.022 0.000 2.242 158 V HA 0.469 4.594 4.120 0.009 0.000 0.242 158 V C 0.513 176.626 176.094 0.031 0.000 1.240 158 V CA 0.783 63.100 62.300 0.027 0.000 1.211 158 V CB -0.950 30.904 31.823 0.053 0.000 1.338 158 V HN 1.295 nan 8.190 nan 0.000 0.499 159 A N 3.052 125.888 122.820 0.026 0.000 2.429 159 A HA 0.750 5.075 4.320 0.009 0.000 0.289 159 A C -0.203 177.398 177.584 0.027 0.000 1.043 159 A CA -0.436 51.632 52.037 0.052 0.000 0.722 159 A CB 1.683 20.735 19.000 0.087 0.000 1.243 159 A HN 0.444 nan 8.150 nan 0.000 0.415 160 T N 3.924 118.477 114.554 -0.001 0.000 2.786 160 T HA 0.447 4.802 4.350 0.009 0.000 0.283 160 T C -0.044 174.669 174.700 0.021 0.000 0.992 160 T CA -0.308 61.791 62.100 -0.002 0.000 0.954 160 T CB 0.523 69.378 68.868 -0.020 0.000 0.934 160 T HN 0.476 nan 8.240 nan 0.000 0.440 161 I N 4.127 124.731 120.570 0.056 0.000 2.416 161 I HA 0.301 4.477 4.170 0.009 0.000 0.288 161 I C 0.405 176.583 176.117 0.101 0.000 1.051 161 I CA -0.272 61.087 61.300 0.099 0.000 1.375 161 I CB 0.767 38.803 38.000 0.061 0.000 1.407 161 I HN 0.307 nan 8.210 nan 0.000 0.516 162 V N 6.895 126.891 119.914 0.136 0.000 2.975 162 V HA 0.397 4.522 4.120 0.009 0.000 0.318 162 V C -0.600 175.647 176.094 0.255 0.000 1.077 162 V CA -0.700 61.687 62.300 0.145 0.000 1.000 162 V CB 2.477 34.361 31.823 0.101 0.000 1.066 162 V HN 0.407 nan 8.190 nan 0.000 0.452 163 F N 2.489 122.448 119.950 0.015 0.000 2.375 163 F HA 0.658 5.190 4.527 0.009 0.000 0.361 163 F C 0.064 175.875 175.800 0.018 0.000 1.117 163 F CA -0.249 57.759 58.000 0.013 0.000 1.037 163 F CB 1.263 40.266 39.000 0.005 0.000 1.192 163 F HN 0.314 nan 8.300 nan 0.000 0.452 164 L N 1.731 122.794 121.223 -0.267 0.000 1.654 164 L HA 0.290 4.636 4.340 0.009 0.000 0.132 164 L C -0.929 175.742 176.870 -0.332 0.000 1.375 164 L CA 0.213 54.906 54.840 -0.245 0.000 1.120 164 L CB -0.095 41.914 42.059 -0.083 0.000 2.321 164 L HN 0.436 nan 8.230 nan 0.000 0.472 165 D N 2.084 122.317 120.400 -0.279 0.000 9.066 165 D HA -0.170 4.476 4.640 0.009 0.000 0.283 165 D C -0.378 175.851 176.300 -0.118 0.000 2.521 165 D CA 1.687 55.565 54.000 -0.203 0.000 2.314 165 D CB -0.081 40.558 40.800 -0.269 0.000 0.974 165 D HN 0.543 nan 8.370 nan 0.000 0.694 166 E N -0.314 119.845 120.200 -0.067 0.000 7.068 166 E HA 0.023 4.378 4.350 0.009 0.000 0.216 166 E C -1.406 175.177 176.600 -0.029 0.000 1.080 166 E CA 0.907 57.282 56.400 -0.041 0.000 1.549 166 E CB -0.899 28.773 29.700 -0.046 0.000 0.929 166 E HN 0.785 nan 8.360 nan 0.000 0.281 167 A N 4.780 127.593 122.820 -0.012 0.000 2.302 167 A HA 0.670 4.996 4.320 0.009 0.000 0.285 167 A C 0.140 177.713 177.584 -0.017 0.000 1.105 167 A CA 0.358 52.391 52.037 -0.007 0.000 0.816 167 A CB 0.656 19.662 19.000 0.010 0.000 1.067 167 A HN 0.730 nan 8.150 nan 0.000 0.489 168 K N 0.098 120.486 120.400 -0.019 0.000 5.365 168 K HA -0.176 4.150 4.320 0.009 0.000 0.564 168 K C -2.137 174.449 176.600 -0.024 0.000 2.545 168 K CA 1.182 57.455 56.287 -0.024 0.000 1.976 168 K CB 0.155 32.633 32.500 -0.036 0.000 1.595 168 K HN 0.505 nan 8.250 nan 0.000 0.346 169 P HA 0.080 nan 4.420 nan 0.000 0.255 169 P C 0.097 177.384 177.300 -0.021 0.000 1.248 169 P CA 0.802 63.891 63.100 -0.019 0.000 0.807 169 P CB 0.470 32.162 31.700 -0.014 0.000 1.150 170 A N 0.722 123.525 122.820 -0.028 0.000 1.968 170 A HA -0.132 4.193 4.320 0.009 0.000 0.217 170 A C 1.817 179.377 177.584 -0.040 0.000 1.169 170 A CA 1.056 53.072 52.037 -0.035 0.000 0.638 170 A CB -1.909 17.063 19.000 -0.046 0.000 0.812 170 A HN 0.464 nan 8.150 nan 0.000 0.446 171 C N 1.880 121.155 119.300 -0.041 0.000 2.847 171 C HA 0.029 4.495 4.460 0.009 0.000 0.244 171 C C 1.143 176.114 174.990 -0.032 0.000 1.581 171 C CA -0.272 58.723 59.018 -0.039 0.000 1.640 171 C CB -3.367 24.355 27.740 -0.030 0.000 1.233 171 C HN 0.694 nan 8.230 nan 0.000 0.507 172 S N -0.391 115.288 115.700 -0.035 0.000 2.562 172 S HA 0.680 5.155 4.470 0.009 0.000 0.275 172 S C 0.156 174.731 174.600 -0.042 0.000 1.281 172 S CA 0.116 58.299 58.200 -0.029 0.000 1.045 172 S CB 1.493 64.680 63.200 -0.022 0.000 0.962 172 S HN 1.750 nan 8.310 nan 0.000 0.503 173 A N 4.000 126.805 122.820 -0.024 0.000 2.491 173 A HA 0.323 4.648 4.320 0.009 0.000 0.261 173 A C 0.467 178.039 177.584 -0.019 0.000 1.101 173 A CA -0.336 51.690 52.037 -0.019 0.000 0.772 173 A CB -0.102 18.910 19.000 0.019 0.000 1.043 173 A HN 0.742 nan 8.150 nan 0.000 0.501 174 K N 2.894 123.263 120.400 -0.051 0.000 2.143 174 K HA 0.376 4.701 4.320 0.009 0.000 0.272 174 K C -0.210 176.436 176.600 0.077 0.000 1.001 174 K CA -0.326 55.953 56.287 -0.013 0.000 0.915 174 K CB 1.337 33.802 32.500 -0.059 0.000 1.047 174 K HN 0.653 nan 8.250 nan 0.000 0.458 175 L N 1.601 122.868 121.223 0.074 0.000 2.467 175 L HA 0.064 4.410 4.340 0.009 0.000 0.270 175 L C 0.727 177.682 176.870 0.140 0.000 1.205 175 L CA -0.254 54.643 54.840 0.094 0.000 0.828 175 L CB 0.423 42.518 42.059 0.060 0.000 1.101 175 L HN 0.667 nan 8.230 nan 0.000 0.479 176 A N 1.996 124.896 122.820 0.134 0.000 2.520 176 A HA 0.161 4.486 4.320 0.009 0.000 0.245 176 A C 0.733 178.381 177.584 0.106 0.000 1.072 176 A CA 0.175 52.289 52.037 0.128 0.000 0.761 176 A CB -0.058 18.988 19.000 0.075 0.000 1.004 176 A HN 0.945 nan 8.150 nan 0.000 0.499 177 E N 2.280 122.549 120.200 0.115 0.000 2.576 177 E HA 0.138 4.494 4.350 0.009 0.000 0.214 177 E C 0.125 176.775 176.600 0.084 0.000 0.859 177 E CA -0.653 55.800 56.400 0.089 0.000 1.399 177 E CB -0.248 29.499 29.700 0.078 0.000 1.374 177 E HN 0.473 nan 8.360 nan 0.000 0.718 178 L N 1.857 123.138 121.223 0.096 0.000 2.525 178 L HA 0.098 4.443 4.340 0.009 0.000 0.278 178 L C 0.588 177.494 176.870 0.060 0.000 1.218 178 L CA 1.161 56.045 54.840 0.073 0.000 0.878 178 L CB 1.278 43.388 42.059 0.084 0.000 1.127 178 L HN 0.109 nan 8.230 nan 0.000 0.492 179 T N 1.817 116.389 114.554 0.031 0.000 2.986 179 T HA 0.242 4.597 4.350 0.009 0.000 0.264 179 T C -0.457 174.234 174.700 -0.015 0.000 0.964 179 T CA -0.019 62.097 62.100 0.026 0.000 0.895 179 T CB 0.104 68.996 68.868 0.040 0.000 1.163 179 T HN 0.566 nan 8.240 nan 0.000 0.517 180 E N 1.356 121.530 120.200 -0.044 0.000 2.224 180 E HA 0.494 4.849 4.350 0.009 0.000 0.265 180 E C -0.990 175.516 176.600 -0.156 0.000 0.878 180 E CA -0.454 55.897 56.400 -0.082 0.000 0.759 180 E CB 1.036 30.697 29.700 -0.065 0.000 1.164 180 E HN 0.261 nan 8.360 nan 0.000 0.414 181 L N 5.686 126.800 121.223 -0.182 0.000 2.540 181 L HA 0.198 4.544 4.340 0.009 0.000 0.276 181 L C -1.774 174.925 176.870 -0.285 0.000 1.212 181 L CA -1.368 53.286 54.840 -0.308 0.000 0.893 181 L CB -0.154 41.769 42.059 -0.226 0.000 1.138 181 L HN 0.430 nan 8.230 nan 0.000 0.491 182 P HA 0.077 nan 4.420 nan 0.000 0.274 182 P C -0.136 177.077 177.300 -0.146 0.000 1.260 182 P CA -0.410 62.562 63.100 -0.214 0.000 0.793 182 P CB 0.616 32.191 31.700 -0.209 0.000 1.048 183 D N -1.342 119.009 120.400 -0.082 0.000 2.289 183 D HA 0.108 4.754 4.640 0.009 0.000 0.207 183 D C 1.087 177.366 176.300 -0.036 0.000 0.966 183 D CA 0.930 54.897 54.000 -0.054 0.000 0.868 183 D CB 0.043 40.822 40.800 -0.034 0.000 0.943 183 D HN 0.449 nan 8.370 nan 0.000 0.514 184 G N -0.740 108.047 108.800 -0.022 0.000 3.015 184 G HA2 0.522 4.487 3.960 0.009 0.000 0.281 184 G HA3 0.522 4.487 3.960 0.009 0.000 0.281 184 G C -1.019 173.897 174.900 0.026 0.000 1.386 184 G CA -0.407 44.695 45.100 0.003 0.000 0.959 184 G HN 0.015 nan 8.290 nan 0.000 0.522 185 A N 0.180 123.014 122.820 0.023 0.000 2.981 185 A HA 0.519 4.845 4.320 0.009 0.000 0.280 185 A C 0.362 177.964 177.584 0.030 0.000 1.743 185 A CA 0.019 52.055 52.037 -0.003 0.000 1.430 185 A CB -1.275 17.712 19.000 -0.021 0.000 1.085 185 A HN 1.799 nan 8.150 nan 0.000 0.597 186 V N -1.230 118.744 119.914 0.101 0.000 3.074 186 V HA 0.766 4.891 4.120 0.009 0.000 0.314 186 V C -3.140 173.048 176.094 0.157 0.000 1.117 186 V CA -3.054 59.317 62.300 0.119 0.000 1.014 186 V CB 1.830 33.726 31.823 0.122 0.000 1.057 186 V HN 0.332 nan 8.190 nan 0.000 0.438 187 P HA 0.385 nan 4.420 nan 0.000 0.267 187 P C -1.488 175.884 177.300 0.121 0.000 1.209 187 P CA 0.516 63.632 63.100 0.028 0.000 0.763 187 P CB -0.228 31.505 31.700 0.055 0.000 0.816 188 Y N -0.002 120.267 120.300 -0.052 0.000 2.689 188 Y HA 0.719 5.274 4.550 0.008 0.000 0.333 188 Y C -1.648 174.130 175.900 -0.204 0.000 1.208 188 Y CA -1.585 56.467 58.100 -0.080 0.000 1.055 188 Y CB 0.713 39.166 38.460 -0.011 0.000 1.304 188 Y HN 0.001 nan 8.280 nan 0.000 0.455 189 V N 2.816 122.675 119.914 -0.092 0.000 2.409 189 V HA 0.375 4.500 4.120 0.009 0.000 0.290 189 V C -1.049 175.101 176.094 0.093 0.000 1.017 189 V CA -0.507 61.673 62.300 -0.199 0.000 0.841 189 V CB 1.276 32.754 31.823 -0.575 0.000 1.003 189 V HN 0.704 nan 8.190 nan 0.000 0.426 190 L N 4.324 125.689 121.223 0.237 0.000 2.275 190 L HA 0.494 4.839 4.340 0.009 0.000 0.288 190 L C 0.470 177.430 176.870 0.151 0.000 1.046 190 L CA 0.251 55.231 54.840 0.233 0.000 0.805 190 L CB 1.285 43.546 42.059 0.336 0.000 1.193 190 L HN 0.771 nan 8.230 nan 0.000 0.426 191 E N 2.671 122.940 120.200 0.116 0.000 2.413 191 E HA -0.003 4.352 4.350 0.009 0.000 0.263 191 E C -0.268 176.399 176.600 0.111 0.000 1.015 191 E CA -0.106 56.355 56.400 0.102 0.000 0.916 191 E CB 0.711 30.467 29.700 0.093 0.000 0.947 191 E HN 0.696 nan 8.360 nan 0.000 0.440 192 S N 2.761 118.522 115.700 0.103 0.000 2.563 192 S HA 0.191 4.666 4.470 0.009 0.000 0.294 192 S C 1.013 175.683 174.600 0.117 0.000 1.279 192 S CA 0.952 59.216 58.200 0.107 0.000 1.069 192 S CB -0.069 63.187 63.200 0.092 0.000 0.828 192 S HN 0.875 nan 8.310 nan 0.000 0.497 193 G N 4.135 113.009 108.800 0.123 0.000 2.284 193 G HA2 -0.176 3.790 3.960 0.009 0.000 0.230 193 G HA3 -0.176 3.790 3.960 0.009 0.000 0.230 193 G C 0.103 175.071 174.900 0.115 0.000 1.021 193 G CA 0.242 45.431 45.100 0.148 0.000 0.619 193 G HN 0.677 nan 8.290 nan 0.000 0.510 194 E N 0.780 121.034 120.200 0.091 0.000 2.622 194 E HA 0.578 4.934 4.350 0.009 0.000 0.255 194 E C 0.953 177.551 176.600 -0.002 0.000 1.313 194 E CA 0.578 56.993 56.400 0.025 0.000 1.011 194 E CB 0.633 30.367 29.700 0.056 0.000 1.173 194 E HN 1.714 nan 8.360 nan 0.000 0.601 195 G N 0.400 109.179 108.800 -0.035 0.000 2.498 195 G HA2 -0.150 3.815 3.960 0.009 0.000 0.651 195 G HA3 -0.150 3.815 3.960 0.009 0.000 0.651 195 G C -1.331 173.523 174.900 -0.077 0.000 1.284 195 G CA -0.705 44.362 45.100 -0.055 0.000 0.950 195 G HN 0.406 nan 8.290 nan 0.000 0.511 196 D N 1.292 121.644 120.400 -0.080 0.000 2.339 196 D HA 0.440 5.085 4.640 0.009 0.000 0.256 196 D C 0.809 177.071 176.300 -0.063 0.000 1.214 196 D CA 0.310 54.269 54.000 -0.069 0.000 0.877 196 D CB 0.561 41.321 40.800 -0.067 0.000 1.111 196 D HN 0.473 nan 8.370 nan 0.000 0.478 197 R N 2.848 123.320 120.500 -0.047 0.000 2.229 197 R HA 0.492 4.838 4.340 0.009 0.000 0.332 197 R C -0.454 175.848 176.300 0.003 0.000 0.989 197 R CA -0.608 55.475 56.100 -0.029 0.000 0.842 197 R CB 0.897 31.206 30.300 0.014 0.000 1.119 197 R HN 0.259 nan 8.270 nan 0.000 0.456 198 L N 3.837 125.034 121.223 -0.043 0.000 2.365 198 L HA 0.479 4.824 4.340 0.009 0.000 0.273 198 L C -0.842 175.928 176.870 -0.168 0.000 1.000 198 L CA -1.065 53.764 54.840 -0.019 0.000 0.819 198 L CB 1.743 43.854 42.059 0.086 0.000 1.284 198 L HN 0.349 nan 8.230 nan 0.000 0.418 199 L N 2.089 123.227 121.223 -0.141 0.000 2.272 199 L HA 0.512 4.857 4.340 0.009 0.000 0.289 199 L C -0.146 176.666 176.870 -0.097 0.000 1.032 199 L CA 0.455 55.142 54.840 -0.256 0.000 0.810 199 L CB 1.578 43.461 42.059 -0.293 0.000 1.205 199 L HN 0.519 nan 8.230 nan 0.000 0.422 200 T N 5.146 119.677 114.554 -0.038 0.000 3.053 200 T HA 0.591 4.946 4.350 0.009 0.000 0.363 200 T C 0.549 175.249 174.700 0.000 0.000 1.239 200 T CA 0.464 62.600 62.100 0.060 0.000 1.071 200 T CB 0.163 69.271 68.868 0.400 0.000 1.089 200 T HN 1.088 nan 8.240 nan 0.000 0.527 201 G N 4.675 113.437 108.800 -0.063 0.000 2.595 201 G HA2 -0.320 3.646 3.960 0.009 0.000 0.297 201 G HA3 -0.320 3.646 3.960 0.009 0.000 0.297 201 G C 0.574 175.445 174.900 -0.049 0.000 1.181 201 G CA 0.547 45.611 45.100 -0.060 0.000 0.963 201 G HN 0.697 nan 8.290 nan 0.000 0.541 202 D N 1.409 121.778 120.400 -0.052 0.000 2.369 202 D HA 0.214 4.860 4.640 0.009 0.000 0.211 202 D C 1.006 177.209 176.300 -0.161 0.000 1.077 202 D CA 0.586 54.532 54.000 -0.090 0.000 0.842 202 D CB 0.036 40.776 40.800 -0.100 0.000 0.947 202 D HN 0.688 nan 8.370 nan 0.000 0.509 203 Q N 0.267 120.015 119.800 -0.087 0.000 2.282 203 Q HA 0.497 4.842 4.340 0.009 0.000 0.260 203 Q C -1.170 174.650 176.000 -0.299 0.000 0.964 203 Q CA -1.078 54.682 55.803 -0.071 0.000 0.880 203 Q CB 2.747 31.628 28.738 0.238 0.000 1.286 203 Q HN 0.096 nan 8.270 nan 0.000 0.445 204 L N 3.574 124.588 121.223 -0.348 0.000 2.280 204 L HA 0.330 4.676 4.340 0.009 0.000 0.287 204 L C -1.264 175.237 176.870 -0.615 0.000 1.023 204 L CA -0.337 54.176 54.840 -0.545 0.000 0.819 204 L CB 0.606 42.497 42.059 -0.280 0.000 1.212 204 L HN 0.569 nan 8.230 nan 0.000 0.420 205 H N 4.445 123.488 119.070 -0.046 0.000 2.467 205 H HA 0.543 5.105 4.556 0.010 0.000 0.326 205 H C -0.449 174.816 175.328 -0.105 0.000 1.094 205 H CA -0.771 55.227 56.048 -0.083 0.000 1.253 205 H CB 1.097 30.785 29.762 -0.124 0.000 1.439 205 H HN 0.398 nan 8.280 nan 0.000 0.479 206 R N 2.178 122.629 120.500 -0.082 0.000 2.295 206 R HA 0.390 4.735 4.340 0.009 0.000 0.324 206 R C -0.104 176.115 176.300 -0.135 0.000 0.968 206 R CA -0.439 55.610 56.100 -0.085 0.000 0.837 206 R CB 0.790 31.065 30.300 -0.043 0.000 1.133 206 R HN 0.579 nan 8.270 nan 0.000 0.450 207 I N 4.182 124.662 120.570 -0.150 0.000 2.291 207 I HA 0.055 4.230 4.170 0.009 0.000 0.292 207 I C 1.354 177.379 176.117 -0.153 0.000 1.064 207 I CA -0.318 60.867 61.300 -0.191 0.000 1.269 207 I CB 1.271 39.161 38.000 -0.182 0.000 1.418 207 I HN 0.515 nan 8.210 nan 0.000 0.485 208 V N 3.352 123.151 119.914 -0.192 0.000 3.506 208 V HA 0.432 4.557 4.120 0.009 0.000 0.263 208 V C 0.763 176.712 176.094 -0.241 0.000 1.203 208 V CA 0.489 62.680 62.300 -0.182 0.000 1.133 208 V CB 0.048 31.738 31.823 -0.222 0.000 0.802 208 V HN 0.669 nan 8.190 nan 0.000 0.459 209 A N 0.094 122.724 122.820 -0.316 0.000 2.442 209 A HA 0.916 5.242 4.320 0.009 0.000 0.284 209 A C -0.266 177.173 177.584 -0.242 0.000 1.058 209 A CA 0.109 52.008 52.037 -0.230 0.000 0.738 209 A CB 1.129 19.900 19.000 -0.382 0.000 1.242 209 A HN 1.103 nan 8.150 nan 0.000 0.421 210 A N 1.314 124.033 122.820 -0.168 0.000 2.261 210 A HA 0.636 4.961 4.320 0.009 0.000 0.323 210 A C 0.885 178.368 177.584 -0.168 0.000 1.107 210 A CA -0.342 51.604 52.037 -0.151 0.000 0.883 210 A CB 0.388 19.326 19.000 -0.103 0.000 1.251 210 A HN 0.851 nan 8.150 nan 0.000 0.502 211 Q N 0.052 119.782 119.800 -0.117 0.000 2.152 211 Q HA -0.243 4.103 4.340 0.009 0.000 0.206 211 Q C 1.752 177.701 176.000 -0.085 0.000 0.985 211 Q CA 2.149 57.892 55.803 -0.101 0.000 0.863 211 Q CB -0.326 28.383 28.738 -0.049 0.000 0.904 211 Q HN 0.820 nan 8.270 nan 0.000 0.422 212 K N -0.062 120.298 120.400 -0.067 0.000 2.360 212 K HA -0.088 4.238 4.320 0.009 0.000 0.201 212 K C 1.030 177.603 176.600 -0.046 0.000 1.046 212 K CA 1.231 57.491 56.287 -0.045 0.000 0.945 212 K CB 0.002 32.477 32.500 -0.043 0.000 0.750 212 K HN 0.109 nan 8.250 nan 0.000 0.464 213 N N 0.419 119.074 118.700 -0.075 0.000 2.353 213 N HA -0.048 4.698 4.740 0.009 0.000 0.185 213 N C 0.718 176.140 175.510 -0.145 0.000 1.098 213 N CA 0.990 54.015 53.050 -0.042 0.000 0.872 213 N CB 1.116 39.627 38.487 0.039 0.000 0.970 213 N HN 0.382 nan 8.380 nan 0.000 0.467 214 T N -0.913 113.531 114.554 -0.184 0.000 3.192 214 T HA 0.051 4.406 4.350 0.009 0.000 0.295 214 T C -0.743 173.986 174.700 0.050 0.000 0.947 214 T CA -0.218 61.741 62.100 -0.236 0.000 0.916 214 T CB 0.061 68.541 68.868 -0.647 0.000 1.169 214 T HN -0.049 nan 8.240 nan 0.000 0.540 215 D N 1.198 121.633 120.400 0.059 0.000 2.772 215 D HA -0.180 4.465 4.640 0.009 0.000 0.233 215 D C 1.150 177.500 176.300 0.083 0.000 1.143 215 D CA 1.443 55.510 54.000 0.111 0.000 0.700 215 D CB -1.664 39.259 40.800 0.205 0.000 1.076 215 D HN 0.994 nan 8.370 nan 0.000 0.430 216 G N -0.143 108.674 108.800 0.029 0.000 2.189 216 G HA2 -0.443 3.522 3.960 0.009 0.000 0.267 216 G HA3 -0.443 3.522 3.960 0.009 0.000 0.267 216 G C 0.908 175.850 174.900 0.071 0.000 0.975 216 G CA 0.984 46.101 45.100 0.028 0.000 0.644 216 G HN 0.514 nan 8.290 nan 0.000 0.537 217 Q N -1.196 118.682 119.800 0.129 0.000 2.187 217 Q HA 0.369 4.715 4.340 0.009 0.000 0.199 217 Q C 0.956 177.178 176.000 0.370 0.000 0.957 217 Q CA 1.289 57.248 55.803 0.259 0.000 0.857 217 Q CB 0.139 29.118 28.738 0.403 0.000 0.929 217 Q HN 1.001 nan 8.270 nan 0.000 0.453 218 F N -1.555 118.424 119.950 0.049 0.000 2.713 218 F HA 0.569 5.101 4.527 0.008 0.000 0.311 218 F C -1.154 174.621 175.800 -0.041 0.000 1.141 218 F CA -1.775 56.214 58.000 -0.018 0.000 0.939 218 F CB 1.028 39.994 39.000 -0.056 0.000 1.325 218 F HN -0.194 nan 8.300 nan 0.000 0.453 219 I N -0.076 120.537 120.570 0.073 0.000 3.002 219 I HA 0.913 5.088 4.170 0.009 0.000 0.310 219 I C -1.688 174.401 176.117 -0.048 0.000 1.087 219 I CA -1.523 59.720 61.300 -0.094 0.000 1.017 219 I CB 2.270 40.219 38.000 -0.084 0.000 1.226 219 I HN 0.526 nan 8.210 nan 0.000 0.443 220 V N 3.898 123.712 119.914 -0.167 0.000 2.525 220 V HA 0.495 4.621 4.120 0.009 0.000 0.299 220 V C -0.500 175.449 176.094 -0.241 0.000 1.034 220 V CA -0.510 61.667 62.300 -0.205 0.000 0.863 220 V CB 1.856 33.508 31.823 -0.286 0.000 0.999 220 V HN 0.576 nan 8.190 nan 0.000 0.423 221 V N 3.259 123.041 119.914 -0.220 0.000 2.483 221 V HA 0.521 4.646 4.120 0.009 0.000 0.297 221 V C -0.031 175.977 176.094 -0.143 0.000 1.027 221 V CA -0.401 61.748 62.300 -0.252 0.000 0.855 221 V CB 2.084 33.649 31.823 -0.430 0.000 0.995 221 V HN 0.814 nan 8.190 nan 0.000 0.424 222 S N 3.466 119.118 115.700 -0.081 0.000 2.438 222 S HA 0.649 5.124 4.470 0.009 0.000 0.316 222 S C -0.210 174.408 174.600 0.030 0.000 1.084 222 S CA -0.279 57.921 58.200 0.000 0.000 1.107 222 S CB 0.767 63.985 63.200 0.031 0.000 0.981 222 S HN 0.757 nan 8.310 nan 0.000 0.466 223 S N 3.761 119.494 115.700 0.055 0.000 2.503 223 S HA 0.616 5.091 4.470 0.009 0.000 0.301 223 S C -0.924 173.701 174.600 0.042 0.000 1.087 223 S CA -0.932 57.337 58.200 0.114 0.000 1.042 223 S CB 1.486 64.812 63.200 0.211 0.000 1.043 223 S HN 0.867 nan 8.310 nan 0.000 0.489 224 E N 0.611 120.827 120.200 0.027 0.000 2.383 224 E HA 0.815 5.170 4.350 0.009 0.000 0.275 224 E C -0.478 176.069 176.600 -0.088 0.000 0.918 224 E CA -1.306 55.057 56.400 -0.063 0.000 0.764 224 E CB 1.919 31.631 29.700 0.019 0.000 1.252 224 E HN 0.732 nan 8.360 nan 0.000 0.449 225 G N 0.935 109.549 108.800 -0.310 0.000 2.451 225 G HA2 0.499 4.464 3.960 0.009 0.000 0.292 225 G HA3 0.499 4.464 3.960 0.009 0.000 0.292 225 G C -3.224 171.217 174.900 -0.764 0.000 1.427 225 G CA -0.909 43.720 45.100 -0.785 0.000 0.792 225 G HN 0.452 nan 8.290 nan 0.000 0.498 226 P HA 0.399 nan 4.420 nan 0.000 0.304 226 P C -0.745 176.494 177.300 -0.103 0.000 1.310 226 P CA -0.627 62.292 63.100 -0.301 0.000 0.796 226 P CB 1.241 32.786 31.700 -0.257 0.000 1.297 227 K N -0.114 120.316 120.400 0.050 0.000 2.504 227 K HA 0.370 4.696 4.320 0.009 0.000 0.278 227 K C 0.846 177.462 176.600 0.028 0.000 1.025 227 K CA 0.644 56.974 56.287 0.073 0.000 1.093 227 K CB -0.521 32.072 32.500 0.155 0.000 0.873 227 K HN 0.646 nan 8.250 nan 0.000 0.483 228 G N 2.154 110.971 108.800 0.028 0.000 2.911 228 G HA2 0.297 4.262 3.960 0.009 0.000 0.299 228 G HA3 0.297 4.262 3.960 0.009 0.000 0.299 228 G C -1.373 173.549 174.900 0.036 0.000 1.283 228 G CA -0.572 44.538 45.100 0.017 0.000 0.805 228 G HN 0.492 nan 8.290 nan 0.000 0.548 229 D N -0.406 120.005 120.400 0.019 0.000 2.374 229 D HA 0.385 5.030 4.640 0.009 0.000 0.239 229 D C 0.099 176.395 176.300 -0.006 0.000 0.991 229 D CA -0.630 53.380 54.000 0.016 0.000 0.960 229 D CB 2.172 42.969 40.800 -0.004 0.000 1.284 229 D HN 0.515 nan 8.370 nan 0.000 0.512 230 R N 1.133 121.617 120.500 -0.026 0.000 2.537 230 R HA 0.088 4.433 4.340 0.009 0.000 0.281 230 R C 0.258 176.463 176.300 -0.158 0.000 0.988 230 R CA -0.068 55.962 56.100 -0.117 0.000 1.077 230 R CB -0.099 29.997 30.300 -0.339 0.000 0.932 230 R HN 0.461 nan 8.270 nan 0.000 0.409 231 I N 2.177 122.617 120.570 -0.218 0.000 3.156 231 I HA 0.276 4.452 4.170 0.009 0.000 0.306 231 I C 0.223 176.270 176.117 -0.117 0.000 1.048 231 I CA -1.163 60.037 61.300 -0.166 0.000 1.207 231 I CB 0.625 38.447 38.000 -0.296 0.000 1.456 231 I HN 0.448 nan 8.210 nan 0.000 0.616 232 V N 0.105 120.003 119.914 -0.027 0.000 2.686 232 V HA 0.266 4.391 4.120 0.009 0.000 0.295 232 V C -0.081 176.035 176.094 0.035 0.000 1.055 232 V CA -0.528 61.756 62.300 -0.027 0.000 1.050 232 V CB 0.399 32.218 31.823 -0.007 0.000 0.984 232 V HN 0.704 nan 8.190 nan 0.000 0.482 233 D N 4.325 124.723 120.400 -0.003 0.000 2.455 233 D HA 0.290 4.936 4.640 0.009 0.000 0.241 233 D C 0.051 176.393 176.300 0.071 0.000 1.138 233 D CA 1.036 55.069 54.000 0.055 0.000 0.877 233 D CB 0.232 41.019 40.800 -0.023 0.000 1.187 233 D HN 1.113 nan 8.370 nan 0.000 0.451 234 H N -0.170 118.823 119.070 -0.127 0.000 2.987 234 H HA 0.373 4.935 4.556 0.010 0.000 0.316 234 H C -1.698 173.379 175.328 -0.419 0.000 1.380 234 H CA -0.896 54.994 56.048 -0.264 0.000 1.160 234 H CB 0.302 29.910 29.762 -0.257 0.000 1.865 234 H HN 0.432 nan 8.280 nan 0.000 0.521 235 Y N -0.559 118.805 120.300 -1.560 0.000 2.677 235 Y HA 0.749 5.301 4.550 0.002 0.000 0.334 235 Y C -1.279 173.876 175.900 -1.242 0.000 1.154 235 Y CA -1.056 56.206 58.100 -1.397 0.000 1.070 235 Y CB 1.514 39.551 38.460 -0.706 0.000 1.294 235 Y HN 0.749 nan 8.280 nan 0.000 0.475 236 H N -0.109 118.751 119.070 -0.351 0.000 2.797 236 H HA 0.415 4.977 4.556 0.009 0.000 0.372 236 H C -0.841 174.394 175.328 -0.155 0.000 1.168 236 H CA -0.737 55.101 56.048 -0.350 0.000 1.163 236 H CB 2.495 31.899 29.762 -0.596 0.000 1.778 236 H HN 0.947 nan 8.280 nan 0.000 0.551 237 E N 0.372 120.487 120.200 -0.141 0.000 2.485 237 E HA 0.066 4.421 4.350 0.009 0.000 0.213 237 E C -0.023 176.159 176.600 -0.697 0.000 0.923 237 E CA 0.224 56.342 56.400 -0.470 0.000 1.054 237 E CB 0.750 29.933 29.700 -0.861 0.000 1.077 237 E HN 0.508 nan 8.360 nan 0.000 0.509 238 Y N -0.206 120.210 120.300 0.193 0.000 2.641 238 Y HA 0.233 4.785 4.550 0.003 0.000 0.248 238 Y C 0.083 176.132 175.900 0.249 0.000 1.170 238 Y CA -0.545 57.664 58.100 0.181 0.000 1.201 238 Y CB 0.456 38.999 38.460 0.139 0.000 1.232 238 Y HN 0.083 nan 8.280 nan 0.000 0.537 239 H N -3.836 115.296 119.070 0.104 0.000 3.037 239 H HA 0.572 5.132 4.556 0.007 0.000 0.355 239 H C -1.182 174.186 175.328 0.066 0.000 1.263 239 H CA -1.179 54.917 56.048 0.079 0.000 1.129 239 H CB 1.367 31.146 29.762 0.030 0.000 1.861 239 H HN -0.222 nan 8.280 nan 0.000 0.546 240 T N 1.434 116.132 114.554 0.241 0.000 2.882 240 T HA 0.216 4.571 4.350 0.009 0.000 0.287 240 T C -0.489 174.247 174.700 0.059 0.000 0.992 240 T CA -0.547 61.667 62.100 0.191 0.000 1.076 240 T CB 1.190 70.316 68.868 0.430 0.000 0.961 240 T HN 0.614 nan 8.240 nan 0.000 0.490 241 E N 1.247 121.444 120.200 -0.004 0.000 2.238 241 E HA 0.551 4.907 4.350 0.009 0.000 0.267 241 E C -1.221 175.342 176.600 -0.062 0.000 0.887 241 E CA -0.602 55.740 56.400 -0.096 0.000 0.769 241 E CB 1.699 31.338 29.700 -0.102 0.000 1.187 241 E HN 0.475 nan 8.360 nan 0.000 0.416 242 T N 3.207 117.642 114.554 -0.199 0.000 2.893 242 T HA 0.602 4.957 4.350 0.009 0.000 0.293 242 T C -1.690 172.835 174.700 -0.290 0.000 1.027 242 T CA -0.436 61.568 62.100 -0.161 0.000 0.988 242 T CB 0.402 69.265 68.868 -0.008 0.000 1.043 242 T HN 0.323 nan 8.240 nan 0.000 0.461 243 F N 2.982 122.775 119.950 -0.262 0.000 2.529 243 F HA 0.540 5.072 4.527 0.008 0.000 0.320 243 F C -0.905 174.904 175.800 0.016 0.000 1.118 243 F CA -0.969 56.941 58.000 -0.150 0.000 0.915 243 F CB 1.613 40.472 39.000 -0.234 0.000 1.161 243 F HN 0.464 nan 8.300 nan 0.000 0.445 244 Y N 3.560 123.976 120.300 0.193 0.000 2.338 244 Y HA 0.427 4.982 4.550 0.008 0.000 0.328 244 Y C -0.544 175.449 175.900 0.155 0.000 0.965 244 Y CA -1.662 56.593 58.100 0.258 0.000 1.208 244 Y CB 0.937 39.605 38.460 0.347 0.000 1.132 244 Y HN 0.773 nan 8.280 nan 0.000 0.469 245 C N 7.877 127.087 119.300 -0.149 0.000 2.627 245 C HA 0.302 4.767 4.460 0.009 0.000 0.404 245 C C 1.107 175.932 174.990 -0.274 0.000 1.340 245 C CA -0.098 58.824 59.018 -0.161 0.000 1.758 245 C CB -1.420 26.241 27.740 -0.132 0.000 2.501 245 C HN 1.094 nan 8.230 nan 0.000 0.588 246 L N 3.168 124.319 121.223 -0.120 0.000 2.445 246 L HA 0.399 4.744 4.340 0.009 0.000 0.207 246 L C 0.990 177.853 176.870 -0.012 0.000 1.053 246 L CA 0.551 55.353 54.840 -0.063 0.000 0.841 246 L CB -0.098 41.995 42.059 0.058 0.000 1.074 246 L HN 0.705 nan 8.230 nan 0.000 0.479 247 E N -1.495 118.712 120.200 0.011 0.000 2.366 247 E HA 0.448 4.803 4.350 0.009 0.000 0.278 247 E C -0.261 176.352 176.600 0.022 0.000 0.923 247 E CA 0.067 56.502 56.400 0.059 0.000 0.761 247 E CB 2.068 31.886 29.700 0.196 0.000 1.231 247 E HN 0.116 nan 8.360 nan 0.000 0.443 248 G N 2.085 110.905 108.800 0.033 0.000 2.564 248 G HA2 -0.306 3.659 3.960 0.009 0.000 0.273 248 G HA3 -0.306 3.659 3.960 0.009 0.000 0.273 248 G C -0.627 174.255 174.900 -0.030 0.000 1.242 248 G CA 0.115 45.214 45.100 -0.002 0.000 0.951 248 G HN 0.509 nan 8.290 nan 0.000 0.564 249 Q N -0.011 119.766 119.800 -0.038 0.000 2.323 249 Q HA 0.615 4.960 4.340 0.009 0.000 0.271 249 Q C 0.123 176.098 176.000 -0.041 0.000 1.048 249 Q CA -0.538 55.239 55.803 -0.044 0.000 0.792 249 Q CB 1.964 30.678 28.738 -0.039 0.000 1.280 249 Q HN 0.765 nan 8.270 nan 0.000 0.441 250 M N -0.451 119.115 119.600 -0.058 0.000 2.602 250 M HA 0.688 5.173 4.480 0.009 0.000 0.312 250 M C -0.746 175.487 176.300 -0.112 0.000 1.181 250 M CA -0.867 54.405 55.300 -0.047 0.000 0.910 250 M CB 2.107 34.686 32.600 -0.035 0.000 1.723 250 M HN 0.204 nan 8.290 nan 0.000 0.459 251 T N 3.178 117.659 114.554 -0.122 0.000 2.823 251 T HA 0.706 5.061 4.350 0.009 0.000 0.279 251 T C -0.350 174.090 174.700 -0.434 0.000 0.998 251 T CA -0.626 61.261 62.100 -0.355 0.000 0.994 251 T CB 1.289 69.877 68.868 -0.467 0.000 0.960 251 T HN 0.610 nan 8.240 nan 0.000 0.448 252 M N 2.083 121.309 119.600 -0.624 0.000 2.662 252 M HA 0.509 4.994 4.480 0.009 0.000 0.310 252 M C -1.303 174.617 176.300 -0.632 0.000 1.204 252 M CA -0.775 54.266 55.300 -0.430 0.000 0.891 252 M CB 2.610 34.976 32.600 -0.390 0.000 1.732 252 M HN 0.466 nan 8.290 nan 0.000 0.467 253 W N 0.809 122.059 121.300 -0.083 0.000 2.781 253 W HA 0.461 5.127 4.660 0.009 0.000 0.333 253 W C -1.195 175.296 176.519 -0.046 0.000 1.047 253 W CA -0.549 56.765 57.345 -0.053 0.000 1.236 253 W CB 2.301 31.746 29.460 -0.024 0.000 1.394 253 W HN 0.453 nan 8.180 nan 0.000 0.466 254 T N 2.549 117.176 114.554 0.122 0.000 2.949 254 T HA 0.066 4.421 4.350 0.009 0.000 0.300 254 T C -0.473 174.256 174.700 0.048 0.000 0.988 254 T CA -0.598 61.538 62.100 0.060 0.000 0.993 254 T CB 1.161 70.008 68.868 -0.035 0.000 0.984 254 T HN 0.257 nan 8.240 nan 0.000 0.442 255 D N 3.140 123.568 120.400 0.046 0.000 3.025 255 D HA -0.195 4.450 4.640 0.009 0.000 0.201 255 D C 1.294 177.610 176.300 0.027 0.000 1.267 255 D CA 2.286 56.294 54.000 0.014 0.000 0.736 255 D CB -0.887 39.901 40.800 -0.020 0.000 0.883 255 D HN 1.154 nan 8.370 nan 0.000 0.388 256 G N 1.041 109.880 108.800 0.064 0.000 4.244 256 G HA2 -0.275 3.690 3.960 0.009 0.000 0.222 256 G HA3 -0.275 3.690 3.960 0.009 0.000 0.222 256 G C 0.008 174.968 174.900 0.099 0.000 1.665 256 G CA 0.054 45.194 45.100 0.066 0.000 1.315 256 G HN 0.550 nan 8.290 nan 0.000 0.637 257 Q N 1.778 121.604 119.800 0.045 0.000 2.332 257 Q HA 0.546 4.891 4.340 0.009 0.000 0.263 257 Q C -0.074 175.894 176.000 -0.052 0.000 0.979 257 Q CA -0.017 55.789 55.803 0.005 0.000 0.885 257 Q CB 1.505 30.218 28.738 -0.040 0.000 1.218 257 Q HN 0.621 nan 8.270 nan 0.000 0.405 258 E N 2.700 122.817 120.200 -0.139 0.000 2.259 258 E HA 0.276 4.631 4.350 0.009 0.000 0.281 258 E C -1.088 175.280 176.600 -0.387 0.000 1.037 258 E CA -0.704 55.386 56.400 -0.518 0.000 0.854 258 E CB 0.480 29.949 29.700 -0.384 0.000 1.051 258 E HN 0.516 nan 8.360 nan 0.000 0.409 259 I N 1.147 121.449 120.570 -0.448 0.000 2.545 259 I HA 0.322 4.497 4.170 0.009 0.000 0.292 259 I C -0.595 175.328 176.117 -0.323 0.000 1.040 259 I CA -0.995 60.125 61.300 -0.300 0.000 1.068 259 I CB 1.598 39.467 38.000 -0.219 0.000 1.251 259 I HN 0.468 nan 8.210 nan 0.000 0.424 260 Q N 4.377 124.041 119.800 -0.227 0.000 2.261 260 Q HA 0.623 4.969 4.340 0.009 0.000 0.252 260 Q C -1.467 174.447 176.000 -0.143 0.000 0.915 260 Q CA -0.541 55.149 55.803 -0.189 0.000 0.915 260 Q CB 1.225 29.882 28.738 -0.135 0.000 1.204 260 Q HN 0.773 nan 8.270 nan 0.000 0.421 261 L N 3.843 124.983 121.223 -0.138 0.000 2.317 261 L HA 0.503 4.848 4.340 0.009 0.000 0.281 261 L C -0.113 176.709 176.870 -0.080 0.000 1.024 261 L CA -0.798 53.979 54.840 -0.105 0.000 0.810 261 L CB 1.524 43.510 42.059 -0.122 0.000 1.240 261 L HN 0.703 nan 8.230 nan 0.000 0.427 262 N N 2.384 121.048 118.700 -0.060 0.000 2.471 262 N HA 0.473 5.218 4.740 0.009 0.000 0.288 262 N C -2.595 172.872 175.510 -0.071 0.000 1.220 262 N CA -1.624 51.395 53.050 -0.052 0.000 0.893 262 N CB 1.723 40.191 38.487 -0.032 0.000 1.256 262 N HN 0.214 nan 8.380 nan 0.000 0.534 263 P HA 0.076 nan 4.420 nan 0.000 0.261 263 P C 0.601 177.823 177.300 -0.129 0.000 1.183 263 P CA 0.897 63.928 63.100 -0.116 0.000 0.761 263 P CB 0.132 31.793 31.700 -0.066 0.000 0.785 264 G N 2.137 110.770 108.800 -0.280 0.000 2.218 264 G HA2 -0.161 3.804 3.960 0.009 0.000 0.216 264 G HA3 -0.161 3.804 3.960 0.009 0.000 0.216 264 G C -0.157 174.723 174.900 -0.033 0.000 0.994 264 G CA -0.447 44.530 45.100 -0.204 0.000 0.637 264 G HN 0.477 nan 8.290 nan 0.000 0.505 265 D N -0.002 120.369 120.400 -0.047 0.000 2.302 265 D HA 0.625 5.270 4.640 0.009 0.000 0.248 265 D C -0.444 176.033 176.300 0.295 0.000 1.094 265 D CA 0.086 54.160 54.000 0.122 0.000 0.897 265 D CB 1.247 42.070 40.800 0.039 0.000 1.200 265 D HN 0.193 nan 8.370 nan 0.000 0.429 266 F N 2.222 122.299 119.950 0.212 0.000 2.540 266 F HA 0.507 5.039 4.527 0.010 0.000 0.317 266 F C -1.798 174.095 175.800 0.154 0.000 1.104 266 F CA -1.125 57.045 58.000 0.283 0.000 0.913 266 F CB 1.185 40.415 39.000 0.383 0.000 1.170 266 F HN 0.127 nan 8.300 nan 0.000 0.450 267 L N 6.412 127.247 121.223 -0.648 0.000 2.343 267 L HA 0.400 4.745 4.340 0.009 0.000 0.278 267 L C -1.536 174.833 176.870 -0.835 0.000 0.996 267 L CA -0.497 53.990 54.840 -0.589 0.000 0.831 267 L CB 0.915 42.752 42.059 -0.371 0.000 1.232 267 L HN 0.746 nan 8.230 nan 0.000 0.413 268 H N 4.426 122.955 119.070 -0.901 0.000 2.652 268 H HA 0.551 5.112 4.556 0.009 0.000 0.298 268 H C -1.304 173.855 175.328 -0.282 0.000 1.076 268 H CA -0.491 55.166 56.048 -0.653 0.000 1.360 268 H CB 1.060 30.269 29.762 -0.922 0.000 1.421 268 H HN 0.348 nan 8.280 nan 0.000 0.464 269 V N 9.805 129.361 119.914 -0.597 0.000 2.235 269 V HA 0.260 4.385 4.120 0.009 0.000 0.266 269 V C -2.116 173.842 176.094 -0.226 0.000 1.055 269 V CA -1.413 60.698 62.300 -0.314 0.000 0.844 269 V CB 0.419 32.266 31.823 0.040 0.000 1.097 269 V HN 0.797 nan 8.190 nan 0.000 0.453 270 P HA 0.288 nan 4.420 nan 0.000 0.277 270 P C -0.061 177.239 177.300 -0.001 0.000 1.276 270 P CA -0.238 62.855 63.100 -0.010 0.000 0.788 270 P CB 1.043 32.804 31.700 0.103 0.000 1.114 271 A N 1.094 123.933 122.820 0.032 0.000 2.511 271 A HA 0.105 4.430 4.320 0.009 0.000 0.242 271 A C 0.815 178.358 177.584 -0.068 0.000 1.069 271 A CA 0.227 52.256 52.037 -0.015 0.000 0.763 271 A CB -1.177 17.817 19.000 -0.009 0.000 1.001 271 A HN 0.731 nan 8.150 nan 0.000 0.498 272 N N -0.300 118.336 118.700 -0.107 0.000 2.901 272 N HA -0.125 4.620 4.740 0.009 0.000 0.248 272 N C -0.382 174.960 175.510 -0.280 0.000 1.044 272 N CA 1.528 54.412 53.050 -0.275 0.000 0.847 272 N CB -1.929 36.391 38.487 -0.277 0.000 1.127 272 N HN 0.715 nan 8.380 nan 0.000 0.562 273 T N 0.920 115.379 114.554 -0.159 0.000 2.744 273 T HA 0.465 4.820 4.350 0.009 0.000 0.291 273 T C 0.803 175.451 174.700 -0.086 0.000 0.957 273 T CA -0.453 61.584 62.100 -0.106 0.000 1.002 273 T CB 2.265 71.113 68.868 -0.032 0.000 0.919 273 T HN -0.072 nan 8.240 nan 0.000 0.468 274 V N 6.039 125.894 119.914 -0.098 0.000 2.686 274 V HA 0.356 4.481 4.120 0.009 0.000 0.295 274 V C 0.385 176.560 176.094 0.135 0.000 1.055 274 V CA -0.138 62.119 62.300 -0.072 0.000 1.050 274 V CB 0.069 31.854 31.823 -0.064 0.000 0.984 274 V HN 1.049 nan 8.190 nan 0.000 0.482 275 H N 1.788 120.881 119.070 0.039 0.000 3.024 275 H HA 0.700 5.262 4.556 0.011 0.000 0.324 275 H C -1.098 174.394 175.328 0.273 0.000 1.347 275 H CA -0.399 55.744 56.048 0.158 0.000 1.182 275 H CB 1.851 31.708 29.762 0.158 0.000 1.889 275 H HN 0.679 nan 8.280 nan 0.000 0.528 276 S N 0.976 116.961 115.700 0.475 0.000 2.656 276 S HA 0.668 5.143 4.470 0.009 0.000 0.273 276 S C -1.568 173.271 174.600 0.399 0.000 1.168 276 S CA -0.511 57.910 58.200 0.367 0.000 0.817 276 S CB 2.211 65.492 63.200 0.135 0.000 1.146 276 S HN 0.966 nan 8.310 nan 0.000 0.475 277 Y N -1.152 119.317 120.300 0.282 0.000 2.670 277 Y HA 0.854 5.409 4.550 0.009 0.000 0.334 277 Y C -0.899 175.186 175.900 0.310 0.000 1.185 277 Y CA -1.186 57.062 58.100 0.247 0.000 1.053 277 Y CB 1.135 39.594 38.460 -0.002 0.000 1.298 277 Y HN 1.066 nan 8.280 nan 0.000 0.459 278 R N 1.783 122.544 120.500 0.435 0.000 2.651 278 R HA 0.639 4.984 4.340 0.009 0.000 0.278 278 R C -2.088 174.367 176.300 0.259 0.000 1.010 278 R CA -0.826 55.449 56.100 0.292 0.000 0.896 278 R CB 1.786 32.300 30.300 0.358 0.000 1.211 278 R HN 0.917 nan 8.270 nan 0.000 0.456 279 L N 3.970 125.312 121.223 0.199 0.000 2.265 279 L HA 0.324 4.669 4.340 0.009 0.000 0.288 279 L C -0.073 176.833 176.870 0.059 0.000 1.058 279 L CA -0.430 54.473 54.840 0.106 0.000 0.809 279 L CB 1.410 43.507 42.059 0.064 0.000 1.179 279 L HN 0.683 nan 8.230 nan 0.000 0.429 280 D N 0.851 121.270 120.400 0.032 0.000 2.431 280 D HA 0.129 4.774 4.640 0.009 0.000 0.213 280 D C 0.029 176.334 176.300 0.009 0.000 1.130 280 D CA 0.294 54.312 54.000 0.030 0.000 0.834 280 D CB 1.031 41.840 40.800 0.014 0.000 0.985 280 D HN 0.387 nan 8.370 nan 0.000 0.504 281 S N -0.327 115.359 115.700 -0.023 0.000 2.599 281 S HA 0.201 4.676 4.470 0.009 0.000 0.294 281 S C 0.827 175.367 174.600 -0.099 0.000 1.094 281 S CA -0.711 57.417 58.200 -0.121 0.000 0.931 281 S CB 1.696 64.836 63.200 -0.099 0.000 1.093 281 S HN 0.128 nan 8.310 nan 0.000 0.488 282 H N 0.273 119.419 119.070 0.127 0.000 2.489 282 H HA -0.033 4.528 4.556 0.009 0.000 0.295 282 H C -0.093 175.433 175.328 0.330 0.000 1.082 282 H CA 1.236 57.397 56.048 0.190 0.000 1.295 282 H CB -0.193 29.672 29.762 0.171 0.000 1.380 282 H HN 0.583 nan 8.280 nan 0.000 0.548 283 Y N 0.878 121.231 120.300 0.090 0.000 2.332 283 Y HA 0.376 4.931 4.550 0.009 0.000 0.325 283 Y C -1.007 174.955 175.900 0.105 0.000 1.054 283 Y CA -0.807 57.413 58.100 0.200 0.000 1.119 283 Y CB 1.516 40.076 38.460 0.166 0.000 1.168 283 Y HN -0.160 nan 8.280 nan 0.000 0.439 284 T N 6.323 120.635 114.554 -0.403 0.000 2.876 284 T HA 0.537 4.892 4.350 0.009 0.000 0.289 284 T C -1.357 173.091 174.700 -0.420 0.000 1.014 284 T CA -1.000 60.931 62.100 -0.281 0.000 0.986 284 T CB 1.876 70.667 68.868 -0.129 0.000 1.021 284 T HN 0.531 nan 8.240 nan 0.000 0.458 285 K N 2.606 122.873 120.400 -0.221 0.000 2.523 285 K HA 0.730 5.055 4.320 0.009 0.000 0.257 285 K C -1.557 175.020 176.600 -0.038 0.000 0.932 285 K CA -0.835 55.374 56.287 -0.129 0.000 0.812 285 K CB 1.867 34.348 32.500 -0.032 0.000 1.326 285 K HN 0.810 nan 8.250 nan 0.000 0.433 286 M N 0.488 120.087 119.600 -0.002 0.000 2.643 286 M HA 0.461 4.946 4.480 0.009 0.000 0.276 286 M C -1.911 174.423 176.300 0.057 0.000 1.200 286 M CA -1.094 54.224 55.300 0.030 0.000 0.863 286 M CB 1.913 34.513 32.600 0.001 0.000 1.711 286 M HN 0.155 nan 8.290 nan 0.000 0.492 287 V N 1.085 121.070 119.914 0.117 0.000 2.540 287 V HA 0.966 5.091 4.120 0.009 0.000 0.302 287 V C -0.420 175.687 176.094 0.022 0.000 1.035 287 V CA 0.060 62.416 62.300 0.094 0.000 0.873 287 V CB 1.834 33.776 31.823 0.198 0.000 0.992 287 V HN 1.101 nan 8.190 nan 0.000 0.428 288 G N 5.455 114.185 108.800 -0.116 0.000 2.335 288 G HA2 0.580 4.545 3.960 0.009 0.000 0.316 288 G HA3 0.580 4.545 3.960 0.009 0.000 0.316 288 G C -1.011 173.751 174.900 -0.229 0.000 1.129 288 G CA -0.424 44.538 45.100 -0.230 0.000 0.899 288 G HN 0.877 nan 8.290 nan 0.000 0.448 289 V N 3.623 123.362 119.914 -0.292 0.000 2.398 289 V HA 0.447 4.572 4.120 0.009 0.000 0.286 289 V C 0.017 175.938 176.094 -0.287 0.000 1.026 289 V CA -0.563 61.511 62.300 -0.376 0.000 0.868 289 V CB 1.226 32.651 31.823 -0.664 0.000 0.982 289 V HN 0.573 nan 8.190 nan 0.000 0.443 290 L N 5.765 126.902 121.223 -0.143 0.000 2.319 290 L HA 0.734 5.079 4.340 0.009 0.000 0.281 290 L C -0.848 176.043 176.870 0.036 0.000 1.005 290 L CA -0.675 54.164 54.840 -0.001 0.000 0.828 290 L CB 1.770 43.921 42.059 0.154 0.000 1.227 290 L HN 0.337 nan 8.230 nan 0.000 0.415 291 V N 3.576 123.515 119.914 0.041 0.000 2.588 291 V HA 0.443 4.569 4.120 0.009 0.000 0.304 291 V C -2.115 174.111 176.094 0.219 0.000 1.042 291 V CA -1.809 60.558 62.300 0.111 0.000 0.877 291 V CB 2.199 34.043 31.823 0.036 0.000 0.996 291 V HN 0.532 nan 8.190 nan 0.000 0.425 292 P HA 0.111 nan 4.420 nan 0.000 0.273 292 P C 0.711 178.045 177.300 0.057 0.000 1.258 292 P CA 0.079 63.259 63.100 0.133 0.000 0.802 292 P CB 0.514 32.280 31.700 0.109 0.000 1.040 293 G N -0.084 108.745 108.800 0.049 0.000 3.678 293 G HA2 0.241 4.206 3.960 0.009 0.000 0.287 293 G HA3 0.241 4.206 3.960 0.009 0.000 0.287 293 G C 0.535 175.414 174.900 -0.034 0.000 1.280 293 G CA -0.218 44.888 45.100 0.009 0.000 1.118 293 G HN 0.388 nan 8.290 nan 0.000 0.563 294 L N -4.080 117.077 121.223 -0.109 0.000 2.592 294 L HA 0.514 4.859 4.340 0.009 0.000 0.227 294 L C 1.613 178.466 176.870 -0.028 0.000 1.127 294 L CA 0.133 54.934 54.840 -0.065 0.000 0.884 294 L CB -0.460 41.571 42.059 -0.046 0.000 1.065 294 L HN 0.016 nan 8.230 nan 0.000 0.457 295 F N 1.314 121.071 119.950 -0.322 0.000 2.780 295 F HA 0.109 4.640 4.527 0.007 0.000 0.299 295 F C 2.186 178.034 175.800 0.080 0.000 1.146 295 F CA 0.245 58.154 58.000 -0.152 0.000 1.428 295 F CB -0.148 38.784 39.000 -0.114 0.000 1.115 295 F HN 0.420 nan 8.300 nan 0.000 0.583 296 E N 1.114 121.375 120.200 0.101 0.000 2.086 296 E HA -0.263 4.093 4.350 0.009 0.000 0.205 296 E C -0.704 175.938 176.600 0.069 0.000 1.027 296 E CA 1.967 58.450 56.400 0.139 0.000 0.830 296 E CB -1.050 28.685 29.700 0.059 0.000 0.751 296 E HN 0.191 nan 8.360 nan 0.000 0.456 297 P HA -0.161 nan 4.420 nan 0.000 0.220 297 P C 1.131 178.344 177.300 -0.145 0.000 1.144 297 P CA 0.972 64.034 63.100 -0.064 0.000 0.800 297 P CB -0.349 31.320 31.700 -0.052 0.000 0.772 298 F N -0.293 119.329 119.950 -0.548 0.000 2.126 298 F HA -0.198 4.334 4.527 0.008 0.000 0.299 298 F C 1.923 177.393 175.800 -0.551 0.000 1.096 298 F CA 1.600 59.133 58.000 -0.777 0.000 1.255 298 F CB -0.784 37.219 39.000 -1.661 0.000 0.997 298 F HN -0.228 nan 8.300 nan 0.000 0.479 299 F N 0.520 120.369 119.950 -0.167 0.000 2.163 299 F HA -0.023 4.511 4.527 0.011 0.000 0.297 299 F C 2.461 178.150 175.800 -0.184 0.000 1.094 299 F CA 1.260 59.158 58.000 -0.170 0.000 1.290 299 F CB -0.571 38.431 39.000 0.003 0.000 1.017 299 F HN -0.227 nan 8.300 nan 0.000 0.483 300 R N -0.392 120.124 120.500 0.027 0.000 2.096 300 R HA -0.103 4.242 4.340 0.009 0.000 0.235 300 R C 1.961 178.198 176.300 -0.105 0.000 1.127 300 R CA 1.830 57.910 56.100 -0.034 0.000 0.968 300 R CB -1.089 29.198 30.300 -0.021 0.000 0.861 300 R HN 0.239 nan 8.270 nan 0.000 0.440 301 T N 1.647 116.094 114.554 -0.178 0.000 2.698 301 T HA -0.071 4.284 4.350 0.009 0.000 0.260 301 T C 1.722 176.251 174.700 -0.285 0.000 1.044 301 T CA 0.882 62.860 62.100 -0.203 0.000 1.149 301 T CB -0.194 68.552 68.868 -0.203 0.000 0.864 301 T HN 0.077 nan 8.240 nan 0.000 0.419 302 L N 1.096 122.014 121.223 -0.508 0.000 2.109 302 L HA 0.327 4.672 4.340 0.009 0.000 0.207 302 L C 1.215 177.890 176.870 -0.325 0.000 1.086 302 L CA 1.069 55.590 54.840 -0.532 0.000 0.760 302 L CB -1.074 40.417 42.059 -0.947 0.000 0.910 302 L HN 0.235 nan 8.230 nan 0.000 0.437 303 G N -1.402 107.254 108.800 -0.239 0.000 2.557 303 G HA2 0.384 4.349 3.960 0.009 0.000 0.302 303 G HA3 0.384 4.349 3.960 0.009 0.000 0.302 303 G C -1.291 173.570 174.900 -0.064 0.000 1.311 303 G CA -0.564 44.472 45.100 -0.107 0.000 1.030 303 G HN 0.165 nan 8.290 nan 0.000 0.509 304 D N -0.152 120.237 120.400 -0.019 0.000 2.481 304 D HA 0.357 5.002 4.640 0.009 0.000 0.244 304 D C -2.544 173.787 176.300 0.052 0.000 1.057 304 D CA -0.916 53.090 54.000 0.010 0.000 0.848 304 D CB 2.169 42.986 40.800 0.029 0.000 1.388 304 D HN -0.021 nan 8.370 nan 0.000 0.475 305 P HA -0.032 nan 4.420 nan 0.000 0.264 305 P C -1.107 176.261 177.300 0.114 0.000 1.183 305 P CA 0.475 63.606 63.100 0.052 0.000 0.763 305 P CB 0.098 31.805 31.700 0.012 0.000 0.807 306 Y N 2.363 122.632 120.300 -0.051 0.000 2.346 306 Y HA 0.191 4.747 4.550 0.009 0.000 0.332 306 Y C 1.118 176.983 175.900 -0.057 0.000 0.985 306 Y CA -0.468 57.606 58.100 -0.044 0.000 1.112 306 Y CB 1.496 39.930 38.460 -0.043 0.000 1.170 306 Y HN 0.306 nan 8.280 nan 0.000 0.447 307 E N 3.338 123.343 120.200 -0.326 0.000 2.107 307 E HA 0.015 4.371 4.350 0.009 0.000 0.191 307 E C 0.973 177.466 176.600 -0.179 0.000 0.982 307 E CA 0.901 57.168 56.400 -0.221 0.000 0.809 307 E CB -0.093 29.487 29.700 -0.199 0.000 0.756 307 E HN 0.849 nan 8.360 nan 0.000 0.459 308 G N -0.719 107.852 108.800 -0.382 0.000 2.653 308 G HA2 0.064 4.029 3.960 0.009 0.000 0.265 308 G HA3 0.064 4.029 3.960 0.009 0.000 0.265 308 G C 0.159 175.263 174.900 0.340 0.000 1.237 308 G CA -0.334 44.775 45.100 0.015 0.000 0.946 308 G HN 0.317 nan 8.290 nan 0.000 0.522 309 H N -1.137 118.033 119.070 0.166 0.000 3.052 309 H HA 0.329 4.890 4.556 0.009 0.000 0.257 309 H C -0.247 175.149 175.328 0.114 0.000 1.193 309 H CA -0.190 55.943 56.048 0.140 0.000 1.072 309 H CB 1.049 30.852 29.762 0.068 0.000 1.685 309 H HN 0.208 nan 8.280 nan 0.000 0.630 310 I N 1.117 121.837 120.570 0.251 0.000 2.969 310 I HA 0.212 4.387 4.170 0.009 0.000 0.307 310 I C -0.635 175.550 176.117 0.113 0.000 1.149 310 I CA -1.449 59.904 61.300 0.088 0.000 1.008 310 I CB 1.916 39.870 38.000 -0.076 0.000 1.232 310 I HN -0.105 nan 8.210 nan 0.000 0.435 311 F N 5.438 125.437 119.950 0.082 0.000 2.553 311 F HA 0.537 5.069 4.527 0.009 0.000 0.356 311 F C -2.402 173.447 175.800 0.081 0.000 1.142 311 F CA -1.758 56.230 58.000 -0.020 0.000 1.322 311 F CB -1.142 37.834 39.000 -0.040 0.000 1.126 311 F HN 0.130 nan 8.300 nan 0.000 0.599 312 P HA 0.160 nan 4.420 nan 0.000 0.278 312 P C 0.037 177.523 177.300 0.309 0.000 1.266 312 P CA -0.606 62.674 63.100 0.300 0.000 0.807 312 P CB 1.608 33.476 31.700 0.280 0.000 1.094 313 C N 0.027 119.452 119.300 0.209 0.000 2.453 313 C HA -0.023 4.442 4.460 0.009 0.000 0.277 313 C C 1.379 176.453 174.990 0.141 0.000 1.262 313 C CA 0.957 60.082 59.018 0.178 0.000 1.718 313 C CB -1.249 26.561 27.740 0.115 0.000 2.031 313 C HN 0.548 nan 8.230 nan 0.000 0.480 314 K N 1.479 121.949 120.400 0.117 0.000 2.284 314 K HA 0.284 4.609 4.320 0.009 0.000 0.287 314 K C -2.556 174.094 176.600 0.083 0.000 1.081 314 K CA -1.428 54.910 56.287 0.086 0.000 0.910 314 K CB 0.655 33.200 32.500 0.075 0.000 1.088 314 K HN 0.169 nan 8.250 nan 0.000 0.478 315 P HA 0.092 nan 4.420 nan 0.000 0.271 315 P C -0.917 176.400 177.300 0.029 0.000 1.216 315 P CA -0.413 62.706 63.100 0.032 0.000 0.776 315 P CB 0.946 32.652 31.700 0.011 0.000 0.881 316 Q N 0.865 120.677 119.800 0.021 0.000 2.317 316 Q HA 0.581 4.926 4.340 0.009 0.000 0.229 316 Q C -0.062 175.929 176.000 -0.015 0.000 0.984 316 Q CA -0.362 55.447 55.803 0.011 0.000 0.911 316 Q CB 0.538 29.284 28.738 0.013 0.000 1.217 316 Q HN 0.574 nan 8.270 nan 0.000 0.501 317 A N 1.354 124.163 122.820 -0.019 0.000 2.354 317 A HA 0.455 4.780 4.320 0.009 0.000 0.269 317 A C -0.858 176.669 177.584 -0.095 0.000 1.109 317 A CA -0.526 51.490 52.037 -0.035 0.000 0.800 317 A CB 0.063 19.058 19.000 -0.009 0.000 1.045 317 A HN 0.652 nan 8.150 nan 0.000 0.489 318 L N 2.227 123.356 121.223 -0.157 0.000 2.525 318 L HA 0.108 4.453 4.340 0.009 0.000 0.278 318 L C 0.961 177.618 176.870 -0.355 0.000 1.218 318 L CA 0.467 55.091 54.840 -0.360 0.000 0.878 318 L CB 0.146 41.824 42.059 -0.634 0.000 1.127 318 L HN 0.531 nan 8.230 nan 0.000 0.492 319 R N 3.926 124.207 120.500 -0.365 0.000 3.785 319 R HA 0.151 4.496 4.340 0.009 0.000 0.255 319 R C 0.817 176.993 176.300 -0.206 0.000 1.485 319 R CA -0.099 55.870 56.100 -0.217 0.000 1.555 319 R CB -0.405 29.799 30.300 -0.160 0.000 1.362 319 R HN 0.622 nan 8.270 nan 0.000 0.702 320 F N 1.327 121.254 119.950 -0.038 0.000 2.154 320 F HA -0.303 4.230 4.527 0.009 0.000 0.301 320 F C 2.279 178.065 175.800 -0.022 0.000 1.087 320 F CA 1.519 59.504 58.000 -0.025 0.000 1.274 320 F CB 0.008 39.000 39.000 -0.013 0.000 1.009 320 F HN 0.333 nan 8.300 nan 0.000 0.485 321 D N 0.700 121.204 120.400 0.173 0.000 2.133 321 D HA -0.245 4.401 4.640 0.009 0.000 0.192 321 D C 2.017 178.345 176.300 0.047 0.000 1.001 321 D CA 1.458 55.510 54.000 0.086 0.000 0.844 321 D CB -0.804 40.027 40.800 0.052 0.000 0.944 321 D HN 0.277 nan 8.370 nan 0.000 0.447 322 R N 0.063 120.569 120.500 0.009 0.000 2.092 322 R HA 0.055 4.400 4.340 0.009 0.000 0.231 322 R C 2.803 179.095 176.300 -0.013 0.000 1.119 322 R CA 0.527 56.614 56.100 -0.022 0.000 0.970 322 R CB -0.367 29.892 30.300 -0.068 0.000 0.864 322 R HN 0.323 nan 8.270 nan 0.000 0.440 323 I N 0.981 121.555 120.570 0.005 0.000 2.208 323 I HA -0.334 3.841 4.170 0.009 0.000 0.245 323 I C 2.321 178.484 176.117 0.077 0.000 1.097 323 I CA 1.222 62.554 61.300 0.052 0.000 1.363 323 I CB -0.222 37.870 38.000 0.153 0.000 1.051 323 I HN 0.130 nan 8.210 nan 0.000 0.413 324 L N 0.243 121.516 121.223 0.084 0.000 2.013 324 L HA -0.310 4.035 4.340 0.009 0.000 0.212 324 L C 2.644 179.537 176.870 0.038 0.000 1.073 324 L CA 1.805 56.681 54.840 0.060 0.000 0.753 324 L CB -0.536 41.556 42.059 0.054 0.000 0.890 324 L HN 0.305 nan 8.230 nan 0.000 0.432 325 Q N -0.913 118.903 119.800 0.027 0.000 2.376 325 Q HA -0.152 4.193 4.340 0.009 0.000 0.211 325 Q C 0.474 176.482 176.000 0.014 0.000 0.986 325 Q CA 0.704 56.516 55.803 0.015 0.000 0.886 325 Q CB -0.289 28.451 28.738 0.004 0.000 0.927 325 Q HN 0.458 nan 8.270 nan 0.000 0.457 326 N N -0.745 117.967 118.700 0.020 0.000 3.167 326 N HA 0.555 5.300 4.740 0.009 0.000 0.323 326 N C -1.659 173.878 175.510 0.045 0.000 1.478 326 N CA -0.780 52.283 53.050 0.021 0.000 0.753 326 N CB 1.570 40.058 38.487 0.000 0.000 1.721 326 N HN -0.102 nan 8.380 nan 0.000 0.618 327 I N 0.792 121.389 120.570 0.046 0.000 2.529 327 I HA 0.317 4.493 4.170 0.009 0.000 0.284 327 I C -1.234 174.942 176.117 0.098 0.000 1.088 327 I CA -0.239 61.104 61.300 0.073 0.000 1.062 327 I CB 1.649 39.684 38.000 0.057 0.000 1.218 327 I HN 0.393 nan 8.210 nan 0.000 0.442 328 E N 4.099 124.398 120.200 0.165 0.000 2.321 328 E HA 0.501 4.857 4.350 0.009 0.000 0.278 328 E C -0.672 176.160 176.600 0.385 0.000 0.902 328 E CA -0.873 55.685 56.400 0.263 0.000 0.758 328 E CB 2.318 32.155 29.700 0.228 0.000 1.213 328 E HN 0.624 nan 8.360 nan 0.000 0.426 329 A N 3.329 126.465 122.820 0.527 0.000 2.898 329 A HA 0.260 4.585 4.320 0.009 0.000 0.288 329 A C -0.675 177.120 177.584 0.351 0.000 1.771 329 A CA 0.503 52.809 52.037 0.447 0.000 1.383 329 A CB -0.749 18.544 19.000 0.489 0.000 1.028 329 A HN 0.295 nan 8.150 nan 0.000 0.595 330 L N 1.687 123.032 121.223 0.204 0.000 2.562 330 L HA 0.602 4.947 4.340 0.009 0.000 0.266 330 L C -2.026 174.732 176.870 -0.186 0.000 0.949 330 L CA -0.248 54.630 54.840 0.063 0.000 0.879 330 L CB 2.248 44.503 42.059 0.326 0.000 1.278 330 L HN 0.324 nan 8.230 nan 0.000 0.404 331 D N 4.878 124.939 120.400 -0.566 0.000 2.629 331 D HA 0.453 5.098 4.640 0.009 0.000 0.250 331 D C -1.270 174.659 176.300 -0.618 0.000 1.126 331 D CA -0.134 53.442 54.000 -0.707 0.000 0.852 331 D CB 2.737 42.678 40.800 -1.431 0.000 1.335 331 D HN 0.329 nan 8.370 nan 0.000 0.518 332 L N 2.588 123.633 121.223 -0.297 0.000 2.295 332 L HA 0.327 4.672 4.340 0.009 0.000 0.285 332 L C 0.075 176.881 176.870 -0.107 0.000 1.035 332 L CA -0.598 54.150 54.840 -0.153 0.000 0.806 332 L CB 1.502 43.514 42.059 -0.078 0.000 1.214 332 L HN 0.269 nan 8.230 nan 0.000 0.426 333 K N 4.403 124.761 120.400 -0.069 0.000 2.205 333 K HA 0.298 4.623 4.320 0.009 0.000 0.279 333 K C -0.406 176.162 176.600 -0.054 0.000 1.027 333 K CA -0.329 55.938 56.287 -0.034 0.000 0.932 333 K CB 0.991 33.480 32.500 -0.018 0.000 1.032 333 K HN 0.301 nan 8.250 nan 0.000 0.466 334 V N 0.000 119.886 119.914 -0.046 0.000 2.409 334 V HA 0.000 4.125 4.120 0.009 0.000 0.244 334 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 334 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556