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 2qbd_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.339 176.300 0.065 0.000 1.140 8 M CA 0.000 55.339 55.300 0.064 0.000 0.988 8 M CB 0.000 32.623 32.600 0.037 0.000 1.302 9 L N 2.606 123.868 121.223 0.064 0.000 2.239 9 L HA 0.225 4.565 4.340 -0.000 0.000 0.214 9 L C 1.779 178.680 176.870 0.052 0.000 1.144 9 L CA 1.866 56.734 54.840 0.046 0.000 2.496 9 L CB -0.124 41.953 42.059 0.031 0.000 2.295 9 L HN 0.456 nan 8.230 nan 0.000 0.967 10 K N 0.110 120.532 120.400 0.037 0.000 2.360 10 K HA -0.079 4.240 4.320 -0.000 0.000 0.201 10 K C 1.831 178.464 176.600 0.055 0.000 1.046 10 K CA 1.177 57.485 56.287 0.034 0.000 0.940 10 K CB -0.740 31.764 32.500 0.006 0.000 0.748 10 K HN 0.540 nan 8.250 nan 0.000 0.465 11 A N 1.098 123.964 122.820 0.075 0.000 1.940 11 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 11 A C 2.312 179.992 177.584 0.160 0.000 1.176 11 A CA 1.766 53.863 52.037 0.099 0.000 0.631 11 A CB -1.210 17.914 19.000 0.206 0.000 0.814 11 A HN 0.402 nan 8.150 nan 0.000 0.446 12 G N -1.002 107.885 108.800 0.145 0.000 2.740 12 G HA2 0.202 4.161 3.960 -0.000 0.000 0.208 12 G HA3 0.202 4.161 3.960 -0.000 0.000 0.208 12 G C 0.351 175.367 174.900 0.194 0.000 1.148 12 G CA 0.869 46.068 45.100 0.166 0.000 0.795 12 G HN 0.425 nan 8.290 nan 0.000 0.526 13 V N 1.455 121.481 119.914 0.187 0.000 2.611 13 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 13 V C 0.543 176.735 176.094 0.163 0.000 1.118 13 V CA -0.103 62.295 62.300 0.164 0.000 1.334 13 V CB -0.409 31.472 31.823 0.097 0.000 1.555 13 V HN 0.652 nan 8.190 nan 0.000 0.594 14 H N 0.578 119.616 119.070 -0.054 0.000 2.322 14 H HA 0.001 4.557 4.556 -0.000 0.000 0.154 14 H C 0.706 175.598 175.328 -0.727 0.000 0.927 14 H CA 0.493 56.332 56.048 -0.348 0.000 0.678 14 H CB -0.233 29.436 29.762 -0.156 0.000 0.658 14 H HN 0.394 nan 8.280 nan 0.000 0.433 15 F N 2.029 121.752 119.950 -0.379 0.000 1.376 15 F HA -0.160 4.367 4.527 -0.000 0.000 0.066 15 F C 1.162 176.627 175.800 -0.559 0.000 0.131 15 F CA 0.802 58.568 58.000 -0.391 0.000 0.283 15 F CB -1.518 37.418 39.000 -0.107 0.000 0.714 15 F HN 0.356 nan 8.300 nan 0.000 0.665 16 G N -0.831 108.180 108.800 0.353 0.000 2.441 16 G HA2 0.381 4.341 3.960 -0.000 0.000 0.258 16 G HA3 0.381 4.341 3.960 -0.000 0.000 0.258 16 G C -0.962 174.098 174.900 0.267 0.000 1.487 16 G CA 0.737 45.990 45.100 0.255 0.000 1.058 16 G HN 1.511 nan 8.290 nan 0.000 0.552 17 H N -3.438 115.739 119.070 0.178 0.000 2.894 17 H HA 0.368 4.924 4.556 -0.000 0.000 0.282 17 H C -1.126 174.296 175.328 0.156 0.000 1.448 17 H CA -0.220 55.912 56.048 0.140 0.000 1.158 17 H CB 0.464 30.250 29.762 0.041 0.000 1.818 17 H HN 0.568 nan 8.280 nan 0.000 0.493 18 Q N 0.069 119.623 119.800 -0.410 0.000 3.135 18 Q HA -0.141 4.199 4.340 -0.000 0.000 0.048 18 Q C 0.808 176.779 176.000 -0.049 0.000 1.656 18 Q CA 1.318 56.968 55.803 -0.256 0.000 0.292 18 Q CB -0.821 27.849 28.738 -0.114 0.000 0.586 18 Q HN 0.960 nan 8.270 nan 0.000 0.322 19 T N 1.675 116.138 114.554 -0.151 0.000 2.411 19 T HA -0.174 4.176 4.350 -0.000 0.000 0.240 19 T C 0.990 175.621 174.700 -0.115 0.000 1.311 19 T CA 2.080 64.068 62.100 -0.186 0.000 1.306 19 T CB 0.136 68.787 68.868 -0.362 0.000 0.872 19 T HN 0.525 nan 8.240 nan 0.000 0.390 20 R N -0.936 119.405 120.500 -0.265 0.000 2.541 20 R HA 0.209 4.549 4.340 -0.000 0.000 0.332 20 R C 1.787 178.222 176.300 0.225 0.000 0.951 20 R CA -0.013 56.093 56.100 0.009 0.000 1.136 20 R CB -0.361 29.887 30.300 -0.087 0.000 1.449 20 R HN 0.525 nan 8.270 nan 0.000 0.531 21 Y N 1.238 121.697 120.300 0.265 0.000 2.181 21 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 21 Y C 1.605 177.721 175.900 0.360 0.000 1.146 21 Y CA 0.450 58.697 58.100 0.246 0.000 1.164 21 Y CB -0.804 37.716 38.460 0.100 0.000 0.982 21 Y HN 0.191 nan 8.280 nan 0.000 0.515 22 W N 1.661 122.993 121.300 0.053 0.000 2.682 22 W HA -0.372 4.287 4.660 -0.000 0.000 0.233 22 W C -0.348 176.139 176.519 -0.053 0.000 0.789 22 W CA 0.407 57.681 57.345 -0.117 0.000 1.334 22 W CB -1.232 27.928 29.460 -0.500 0.000 1.231 22 W HN 0.384 nan 8.180 nan 0.000 0.536 23 N N 0.637 118.957 118.700 -0.634 0.000 2.648 23 N HA 0.261 5.000 4.740 -0.000 0.000 0.272 23 N C -2.281 172.561 175.510 -1.112 0.000 1.118 23 N CA -0.912 51.638 53.050 -0.833 0.000 0.973 23 N CB 1.645 39.937 38.487 -0.324 0.000 1.565 23 N HN -0.120 nan 8.380 nan 0.000 0.542 24 P HA -0.194 nan 4.420 nan 0.000 0.221 24 P C 0.374 177.471 177.300 -0.339 0.000 1.141 24 P CA 1.295 63.825 63.100 -0.951 0.000 0.794 24 P CB 0.213 31.587 31.700 -0.543 0.000 0.764 25 K N -1.626 118.610 120.400 -0.274 0.000 2.167 25 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 25 K C 1.664 178.261 176.600 -0.005 0.000 1.052 25 K CA 0.951 57.174 56.287 -0.106 0.000 0.956 25 K CB -0.240 32.218 32.500 -0.070 0.000 0.735 25 K HN 0.119 nan 8.250 nan 0.000 0.451 26 M N 1.354 120.986 119.600 0.053 0.000 2.595 26 M HA -0.028 4.452 4.480 -0.000 0.000 0.248 26 M C 1.799 178.220 176.300 0.203 0.000 1.119 26 M CA 0.820 56.280 55.300 0.267 0.000 1.079 26 M CB -0.360 32.395 32.600 0.258 0.000 1.472 26 M HN 0.048 nan 8.290 nan 0.000 0.501 27 K N 1.713 122.218 120.400 0.175 0.000 2.059 27 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 27 K C -1.172 175.421 176.600 -0.013 0.000 1.050 27 K CA 1.722 58.144 56.287 0.224 0.000 0.927 27 K CB -1.423 31.257 32.500 0.300 0.000 0.714 27 K HN 0.165 nan 8.250 nan 0.000 0.447 28 P HA -0.075 nan 4.420 nan 0.000 0.228 28 P C 0.324 177.333 177.300 -0.483 0.000 1.151 28 P CA 0.983 63.801 63.100 -0.470 0.000 0.770 28 P CB -0.086 31.167 31.700 -0.746 0.000 0.786 29 F N -2.257 117.748 119.950 0.091 0.000 2.682 29 F HA 0.277 4.803 4.527 -0.000 0.000 0.308 29 F C 1.050 176.927 175.800 0.128 0.000 1.093 29 F CA -0.753 57.302 58.000 0.092 0.000 1.244 29 F CB -0.409 38.637 39.000 0.077 0.000 1.052 29 F HN -0.226 nan 8.300 nan 0.000 0.573 30 I N -0.443 120.276 120.570 0.247 0.000 2.499 30 I HA 0.123 4.292 4.170 -0.000 0.000 0.296 30 I C 0.758 177.016 176.117 0.235 0.000 0.992 30 I CA -0.515 60.933 61.300 0.246 0.000 1.297 30 I CB 1.270 39.400 38.000 0.217 0.000 1.410 30 I HN -0.002 nan 8.210 nan 0.000 0.507 31 F N 3.068 123.075 119.950 0.095 0.000 2.394 31 F HA 0.529 5.055 4.527 -0.000 0.000 0.269 31 F C 1.081 176.895 175.800 0.024 0.000 1.012 31 F CA 0.800 58.833 58.000 0.056 0.000 1.138 31 F CB -0.083 38.952 39.000 0.058 0.000 1.140 31 F HN 0.398 nan 8.300 nan 0.000 0.623 32 G N -0.852 107.905 108.800 -0.072 0.000 3.021 32 G HA2 0.614 4.574 3.960 -0.000 0.000 0.290 32 G HA3 0.614 4.574 3.960 -0.000 0.000 0.290 32 G C -1.914 172.932 174.900 -0.090 0.000 1.291 32 G CA -0.455 44.500 45.100 -0.241 0.000 0.834 32 G HN 0.747 nan 8.290 nan 0.000 0.564 33 A N 0.472 123.191 122.820 -0.167 0.000 2.626 33 A HA 0.610 4.930 4.320 -0.000 0.000 0.293 33 A C -0.311 177.153 177.584 -0.201 0.000 1.111 33 A CA -0.620 51.277 52.037 -0.234 0.000 0.874 33 A CB 0.408 19.093 19.000 -0.526 0.000 1.451 33 A HN 0.868 nan 8.150 nan 0.000 0.396 34 R N 1.303 121.721 120.500 -0.137 0.000 2.474 34 R HA 0.698 5.038 4.340 -0.000 0.000 0.295 34 R C -0.235 175.988 176.300 -0.128 0.000 0.980 34 R CA -0.658 55.368 56.100 -0.123 0.000 0.934 34 R CB 0.458 30.702 30.300 -0.094 0.000 1.101 34 R HN 0.476 nan 8.270 nan 0.000 0.469 35 N N 1.337 119.967 118.700 -0.116 0.000 2.738 35 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 35 N C -1.173 174.269 175.510 -0.114 0.000 1.047 35 N CA 1.372 54.361 53.050 -0.102 0.000 0.707 35 N CB -0.821 37.613 38.487 -0.089 0.000 0.937 35 N HN 0.875 nan 8.380 nan 0.000 0.545 36 K N -3.400 116.912 120.400 -0.146 0.000 3.117 36 K HA -0.184 4.136 4.320 -0.000 0.000 0.269 36 K C -0.947 175.543 176.600 -0.183 0.000 1.098 36 K CA 0.911 57.095 56.287 -0.171 0.000 0.785 36 K CB -1.408 31.015 32.500 -0.129 0.000 1.242 36 K HN 0.246 nan 8.250 nan 0.000 0.491 37 V N 1.061 120.855 119.914 -0.200 0.000 2.752 37 V HA 0.261 4.381 4.120 -0.000 0.000 0.302 37 V C -0.812 175.206 176.094 -0.127 0.000 1.133 37 V CA -0.938 61.292 62.300 -0.116 0.000 0.919 37 V CB 1.226 33.038 31.823 -0.018 0.000 1.026 37 V HN 0.378 nan 8.190 nan 0.000 0.429 38 H N 6.354 125.399 119.070 -0.042 0.000 2.790 38 H HA 0.521 5.077 4.556 -0.000 0.000 0.358 38 H C -0.022 175.361 175.328 0.092 0.000 1.103 38 H CA 0.016 56.059 56.048 -0.010 0.000 1.426 38 H CB 0.588 30.347 29.762 -0.005 0.000 1.424 38 H HN 0.493 nan 8.280 nan 0.000 0.599 39 I N 3.305 124.021 120.570 0.244 0.000 2.410 39 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 39 I C 0.067 176.360 176.117 0.294 0.000 1.009 39 I CA -0.697 60.763 61.300 0.267 0.000 1.111 39 I CB 0.614 38.769 38.000 0.259 0.000 1.262 39 I HN 0.510 nan 8.210 nan 0.000 0.443 40 I N 4.813 125.529 120.570 0.243 0.000 2.821 40 I HA -0.165 4.005 4.170 -0.000 0.000 0.294 40 I C 1.006 177.257 176.117 0.224 0.000 1.210 40 I CA 0.415 61.856 61.300 0.236 0.000 1.430 40 I CB -0.236 37.886 38.000 0.203 0.000 1.356 40 I HN 0.552 nan 8.210 nan 0.000 0.563 41 N N 6.889 125.744 118.700 0.259 0.000 2.400 41 N HA 0.091 4.831 4.740 -0.000 0.000 0.267 41 N C 0.777 176.335 175.510 0.080 0.000 1.208 41 N CA 0.040 53.219 53.050 0.215 0.000 0.951 41 N CB 0.481 39.147 38.487 0.298 0.000 1.227 41 N HN 0.567 nan 8.380 nan 0.000 0.488 42 L N 2.246 123.458 121.223 -0.018 0.000 2.187 42 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 42 L C 1.683 178.502 176.870 -0.086 0.000 1.100 42 L CA 1.046 55.844 54.840 -0.070 0.000 0.765 42 L CB -0.357 41.662 42.059 -0.067 0.000 0.904 42 L HN 0.623 nan 8.230 nan 0.000 0.437 43 E N 0.197 120.372 120.200 -0.041 0.000 2.339 43 E HA -0.272 4.078 4.350 -0.000 0.000 0.201 43 E C 1.898 178.499 176.600 0.002 0.000 1.015 43 E CA 1.228 57.623 56.400 -0.008 0.000 0.841 43 E CB 0.032 29.759 29.700 0.045 0.000 0.754 43 E HN 0.374 nan 8.360 nan 0.000 0.508 44 K N -1.177 119.226 120.400 0.005 0.000 2.529 44 K HA 0.085 4.405 4.320 -0.000 0.000 0.215 44 K C 1.534 178.087 176.600 -0.077 0.000 1.286 44 K CA 0.194 56.494 56.287 0.021 0.000 0.997 44 K CB 0.637 33.218 32.500 0.135 0.000 1.063 44 K HN -0.091 nan 8.250 nan 0.000 0.590 45 T N 0.523 114.971 114.554 -0.177 0.000 2.612 45 T HA -0.155 4.195 4.350 -0.000 0.000 0.259 45 T C 1.727 175.796 174.700 -1.051 0.000 1.065 45 T CA 1.728 63.558 62.100 -0.449 0.000 1.167 45 T CB -0.418 68.238 68.868 -0.354 0.000 0.863 45 T HN 0.127 nan 8.240 nan 0.000 0.407 46 V N 3.050 122.367 119.914 -0.996 0.000 2.392 46 V HA -0.070 4.050 4.120 -0.000 0.000 0.249 46 V C -0.960 174.980 176.094 -0.256 0.000 1.059 46 V CA 1.582 63.374 62.300 -0.846 0.000 1.051 46 V CB -1.375 30.303 31.823 -0.242 0.000 0.658 46 V HN 0.331 nan 8.190 nan 0.000 0.455 47 P HA -0.110 nan 4.420 nan 0.000 0.217 47 P C 2.077 179.402 177.300 0.043 0.000 1.150 47 P CA 1.868 64.960 63.100 -0.014 0.000 0.832 47 P CB -0.134 31.561 31.700 -0.009 0.000 0.787 48 M N -2.810 116.789 119.600 -0.002 0.000 2.254 48 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 48 M C 1.616 178.082 176.300 0.277 0.000 1.066 48 M CA 1.290 56.648 55.300 0.095 0.000 1.123 48 M CB -0.576 32.037 32.600 0.022 0.000 1.388 48 M HN -0.130 nan 8.290 nan 0.000 0.425 49 F N 2.099 122.125 119.950 0.127 0.000 2.015 49 F HA -0.342 4.185 4.527 -0.000 0.000 0.297 49 F C 2.456 178.411 175.800 0.258 0.000 1.141 49 F CA 1.659 59.802 58.000 0.239 0.000 1.192 49 F CB -1.888 37.291 39.000 0.298 0.000 0.957 49 F HN 0.354 nan 8.300 nan 0.000 0.491 50 N N 0.390 119.327 118.700 0.396 0.000 2.043 50 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 50 N C 1.749 177.385 175.510 0.209 0.000 1.037 50 N CA 1.421 54.609 53.050 0.231 0.000 0.851 50 N CB -0.993 37.591 38.487 0.161 0.000 1.027 50 N HN 0.357 nan 8.380 nan 0.000 0.422 51 E N 1.191 121.524 120.200 0.221 0.000 2.136 51 E HA -0.200 4.150 4.350 -0.000 0.000 0.202 51 E C 1.799 178.611 176.600 0.353 0.000 1.019 51 E CA 1.687 58.230 56.400 0.239 0.000 0.819 51 E CB -0.082 29.743 29.700 0.209 0.000 0.739 51 E HN 0.507 nan 8.360 nan 0.000 0.458 52 A N 0.435 123.496 122.820 0.402 0.000 1.871 52 A HA -0.058 4.262 4.320 -0.000 0.000 0.211 52 A C 2.167 179.802 177.584 0.086 0.000 1.207 52 A CA 0.690 52.993 52.037 0.443 0.000 0.620 52 A CB -0.677 18.675 19.000 0.586 0.000 0.860 52 A HN 0.270 nan 8.150 nan 0.000 0.450 53 L N 0.215 121.517 121.223 0.131 0.000 2.089 53 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 53 L C 2.661 179.480 176.870 -0.086 0.000 1.079 53 L CA 2.160 56.996 54.840 -0.006 0.000 0.758 53 L CB -0.552 41.531 42.059 0.041 0.000 0.891 53 L HN 0.393 nan 8.230 nan 0.000 0.433 54 A N -1.296 121.520 122.820 -0.007 0.000 1.902 54 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 54 A C 2.194 179.740 177.584 -0.063 0.000 1.181 54 A CA 1.597 53.623 52.037 -0.017 0.000 0.623 54 A CB -0.538 18.489 19.000 0.045 0.000 0.818 54 A HN 0.479 nan 8.150 nan 0.000 0.443 55 E N -0.227 119.925 120.200 -0.080 0.000 2.077 55 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 55 E C 1.976 178.409 176.600 -0.277 0.000 0.989 55 E CA 1.022 57.337 56.400 -0.142 0.000 0.800 55 E CB -0.438 29.125 29.700 -0.229 0.000 0.746 55 E HN 0.484 nan 8.360 nan 0.000 0.452 56 L N 2.285 123.219 121.223 -0.481 0.000 1.970 56 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 56 L C 2.260 178.961 176.870 -0.282 0.000 1.071 56 L CA 1.939 56.449 54.840 -0.550 0.000 0.751 56 L CB -1.254 40.420 42.059 -0.641 0.000 0.889 56 L HN 0.239 nan 8.230 nan 0.000 0.432 57 N N -0.026 118.547 118.700 -0.211 0.000 2.149 57 N HA -0.274 4.466 4.740 -0.000 0.000 0.188 57 N C 1.950 177.404 175.510 -0.093 0.000 1.019 57 N CA 1.391 54.361 53.050 -0.133 0.000 0.857 57 N CB -0.157 38.265 38.487 -0.108 0.000 0.997 57 N HN 0.293 nan 8.380 nan 0.000 0.426 58 K N 1.086 121.434 120.400 -0.087 0.000 2.034 58 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 58 K C 2.140 178.718 176.600 -0.037 0.000 1.051 58 K CA 1.922 58.181 56.287 -0.046 0.000 0.931 58 K CB -0.334 32.149 32.500 -0.028 0.000 0.715 58 K HN 0.500 nan 8.250 nan 0.000 0.446 59 I N -2.114 118.427 120.570 -0.049 0.000 3.030 59 I HA 0.125 4.295 4.170 -0.000 0.000 0.270 59 I C 2.118 178.219 176.117 -0.027 0.000 1.211 59 I CA 0.999 62.285 61.300 -0.023 0.000 1.479 59 I CB -0.576 37.422 38.000 -0.003 0.000 1.105 59 I HN -0.051 nan 8.210 nan 0.000 0.447 60 A N 1.777 124.563 122.820 -0.056 0.000 1.978 60 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 60 A C 2.537 180.102 177.584 -0.031 0.000 1.170 60 A CA 2.196 54.205 52.037 -0.046 0.000 0.636 60 A CB -1.240 17.715 19.000 -0.076 0.000 0.810 60 A HN 0.659 nan 8.150 nan 0.000 0.448 61 S N 0.462 116.143 115.700 -0.033 0.000 2.387 61 S HA -0.220 4.250 4.470 -0.000 0.000 0.230 61 S C 1.459 176.051 174.600 -0.014 0.000 1.035 61 S CA 1.368 59.553 58.200 -0.024 0.000 1.014 61 S CB -0.490 62.697 63.200 -0.022 0.000 0.836 61 S HN 0.647 nan 8.310 nan 0.000 0.466 62 R N 1.482 121.978 120.500 -0.007 0.000 3.192 62 R HA 0.320 4.660 4.340 -0.000 0.000 0.264 62 R C 0.042 176.347 176.300 0.007 0.000 1.464 62 R CA -0.102 55.998 56.100 0.001 0.000 1.309 62 R CB -0.346 29.957 30.300 0.005 0.000 1.283 62 R HN 0.353 nan 8.270 nan 0.000 0.584 63 K N 0.093 120.494 120.400 0.003 0.000 3.020 63 K HA -0.158 4.162 4.320 -0.000 0.000 0.266 63 K C 0.327 176.949 176.600 0.036 0.000 1.067 63 K CA 0.605 56.899 56.287 0.012 0.000 0.780 63 K CB -1.260 31.248 32.500 0.014 0.000 1.220 63 K HN 0.684 nan 8.250 nan 0.000 0.483 64 G N 1.697 110.515 108.800 0.031 0.000 2.178 64 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.244 64 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.244 64 G C -0.071 174.891 174.900 0.105 0.000 1.213 64 G CA -0.075 45.056 45.100 0.052 0.000 0.912 64 G HN 0.176 nan 8.290 nan 0.000 0.474 65 K N 2.118 122.605 120.400 0.144 0.000 2.351 65 K HA 0.052 4.371 4.320 -0.000 0.000 0.287 65 K C 0.162 176.927 176.600 0.275 0.000 1.068 65 K CA 0.049 56.500 56.287 0.273 0.000 0.998 65 K CB 0.365 32.975 32.500 0.184 0.000 0.968 65 K HN 0.234 nan 8.250 nan 0.000 0.464 66 I N 4.545 125.329 120.570 0.356 0.000 2.377 66 I HA 0.278 4.447 4.170 -0.000 0.000 0.293 66 I C -0.012 176.419 176.117 0.524 0.000 0.987 66 I CA -0.687 60.806 61.300 0.323 0.000 1.185 66 I CB 1.120 39.271 38.000 0.251 0.000 1.341 66 I HN 0.496 nan 8.210 nan 0.000 0.455 67 L N 6.509 127.980 121.223 0.414 0.000 2.342 67 L HA 0.458 4.798 4.340 -0.000 0.000 0.276 67 L C -1.052 176.115 176.870 0.496 0.000 0.997 67 L CA -0.542 54.596 54.840 0.496 0.000 0.838 67 L CB 1.053 43.315 42.059 0.338 0.000 1.224 67 L HN 0.273 nan 8.230 nan 0.000 0.416 68 F N 3.844 124.022 119.950 0.380 0.000 2.399 68 F HA 0.416 4.943 4.527 -0.000 0.000 0.342 68 F C 0.342 176.374 175.800 0.388 0.000 1.106 68 F CA -0.449 57.804 58.000 0.422 0.000 1.196 68 F CB 1.470 40.703 39.000 0.388 0.000 1.163 68 F HN -0.003 nan 8.300 nan 0.000 0.547 69 V N 1.386 121.582 119.914 0.470 0.000 2.588 69 V HA 0.853 4.972 4.120 -0.000 0.000 0.304 69 V C -0.076 176.191 176.094 0.288 0.000 1.042 69 V CA -0.818 61.715 62.300 0.389 0.000 0.877 69 V CB 1.700 33.712 31.823 0.314 0.000 0.996 69 V HN 0.907 nan 8.190 nan 0.000 0.425 70 G N 1.819 110.789 108.800 0.283 0.000 2.880 70 G HA2 0.302 4.262 3.960 -0.000 0.000 0.303 70 G HA3 0.302 4.262 3.960 -0.000 0.000 0.303 70 G C 0.045 175.058 174.900 0.189 0.000 2.853 70 G CA 0.099 45.330 45.100 0.218 0.000 0.748 70 G HN 0.557 nan 8.290 nan 0.000 0.349 71 T N 0.884 115.548 114.554 0.185 0.000 2.978 71 T HA 0.015 4.364 4.350 -0.000 0.000 0.262 71 T C 1.358 176.188 174.700 0.218 0.000 1.063 71 T CA 0.520 62.712 62.100 0.154 0.000 1.140 71 T CB -0.113 68.819 68.868 0.107 0.000 0.886 71 T HN 0.655 nan 8.240 nan 0.000 0.470 72 K N 3.192 123.800 120.400 0.346 0.000 2.405 72 K HA 0.037 4.357 4.320 -0.000 0.000 0.273 72 K C 1.157 177.832 176.600 0.125 0.000 1.116 72 K CA -0.142 56.291 56.287 0.243 0.000 1.155 72 K CB 0.577 33.159 32.500 0.137 0.000 0.858 72 K HN -0.024 nan 8.250 nan 0.000 0.477 73 R N 4.572 125.135 120.500 0.105 0.000 2.162 73 R HA -0.323 4.017 4.340 -0.000 0.000 0.245 73 R C 1.988 178.319 176.300 0.051 0.000 1.129 73 R CA 2.641 58.785 56.100 0.072 0.000 0.940 73 R CB -1.168 29.176 30.300 0.072 0.000 0.875 73 R HN 0.855 nan 8.270 nan 0.000 0.437 74 A N -0.768 122.078 122.820 0.044 0.000 2.042 74 A HA -0.086 4.234 4.320 -0.000 0.000 0.222 74 A C 2.210 179.812 177.584 0.030 0.000 1.167 74 A CA 2.298 54.354 52.037 0.032 0.000 0.649 74 A CB -0.786 18.229 19.000 0.025 0.000 0.809 74 A HN 0.670 nan 8.150 nan 0.000 0.457 75 A N -2.010 120.836 122.820 0.043 0.000 2.358 75 A HA 0.373 4.693 4.320 -0.000 0.000 0.223 75 A C 1.949 179.561 177.584 0.047 0.000 1.218 75 A CA 1.175 53.240 52.037 0.047 0.000 0.942 75 A CB -0.523 18.517 19.000 0.066 0.000 1.005 75 A HN 0.560 nan 8.150 nan 0.000 0.514 76 S N 1.003 116.728 115.700 0.042 0.000 2.392 76 S HA -0.320 4.149 4.470 -0.000 0.000 0.225 76 S C 2.032 176.612 174.600 -0.032 0.000 1.041 76 S CA 2.164 60.371 58.200 0.011 0.000 1.100 76 S CB -0.537 62.645 63.200 -0.028 0.000 1.029 76 S HN 0.653 nan 8.310 nan 0.000 0.424 77 E N 1.060 121.237 120.200 -0.038 0.000 2.086 77 E HA -0.260 4.090 4.350 -0.000 0.000 0.205 77 E C 2.152 178.691 176.600 -0.102 0.000 1.027 77 E CA 1.658 58.018 56.400 -0.066 0.000 0.830 77 E CB -0.757 28.923 29.700 -0.033 0.000 0.751 77 E HN 0.630 nan 8.360 nan 0.000 0.456 78 A N 0.889 123.674 122.820 -0.059 0.000 1.873 78 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 78 A C 2.558 180.086 177.584 -0.093 0.000 1.193 78 A CA 2.184 54.184 52.037 -0.062 0.000 0.629 78 A CB -1.008 17.983 19.000 -0.014 0.000 0.826 78 A HN 0.254 nan 8.150 nan 0.000 0.447 79 V N 1.438 121.328 119.914 -0.040 0.000 2.252 79 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 79 V C 2.601 178.538 176.094 -0.262 0.000 1.056 79 V CA 2.768 65.064 62.300 -0.006 0.000 1.022 79 V CB -1.085 30.831 31.823 0.155 0.000 0.641 79 V HN 0.898 nan 8.190 nan 0.000 0.445 80 K N 1.021 121.124 120.400 -0.494 0.000 2.074 80 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 80 K C 1.557 177.621 176.600 -0.894 0.000 1.048 80 K CA 2.602 58.086 56.287 -1.338 0.000 0.926 80 K CB -0.606 31.158 32.500 -1.227 0.000 0.713 80 K HN 0.512 nan 8.250 nan 0.000 0.444 81 D N 0.849 120.959 120.400 -0.484 0.000 2.084 81 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 81 D C 2.058 178.167 176.300 -0.318 0.000 0.985 81 D CA 1.807 55.610 54.000 -0.328 0.000 0.826 81 D CB -0.178 40.496 40.800 -0.210 0.000 0.978 81 D HN 0.419 nan 8.370 nan 0.000 0.456 82 A N 0.976 123.610 122.820 -0.310 0.000 1.883 82 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 82 A C 2.243 179.500 177.584 -0.545 0.000 1.186 82 A CA 2.062 53.903 52.037 -0.328 0.000 0.624 82 A CB -1.044 17.820 19.000 -0.226 0.000 0.822 82 A HN 0.251 nan 8.150 nan 0.000 0.444 83 A N -1.598 120.733 122.820 -0.816 0.000 2.121 83 A HA 0.123 4.442 4.320 -0.000 0.000 0.218 83 A C 1.668 178.978 177.584 -0.457 0.000 1.154 83 A CA 1.276 52.677 52.037 -1.059 0.000 0.679 83 A CB -0.321 18.152 19.000 -0.877 0.000 0.795 83 A HN 0.417 nan 8.150 nan 0.000 0.458 84 L N -0.412 120.607 121.223 -0.340 0.000 2.629 84 L HA 0.207 4.547 4.340 -0.000 0.000 0.230 84 L C 1.459 178.214 176.870 -0.192 0.000 1.151 84 L CA 0.721 55.439 54.840 -0.202 0.000 0.924 84 L CB -0.106 41.855 42.059 -0.163 0.000 1.137 84 L HN 0.183 nan 8.230 nan 0.000 0.457 85 S N -1.460 114.105 115.700 -0.225 0.000 2.701 85 S HA 0.138 4.608 4.470 -0.000 0.000 0.220 85 S C 0.385 174.896 174.600 -0.148 0.000 0.954 85 S CA 0.059 58.157 58.200 -0.171 0.000 0.936 85 S CB -0.281 62.816 63.200 -0.172 0.000 0.777 85 S HN 0.538 nan 8.310 nan 0.000 0.518 86 C N -0.909 118.291 119.300 -0.166 0.000 3.270 86 C HA 0.105 4.565 4.460 -0.000 0.000 0.328 86 C C 0.013 174.878 174.990 -0.209 0.000 1.458 86 C CA -0.609 58.319 59.018 -0.149 0.000 1.138 86 C CB 0.058 27.726 27.740 -0.119 0.000 1.639 86 C HN 0.281 nan 8.230 nan 0.000 0.410 87 D N 0.562 120.840 120.400 -0.202 0.000 2.403 87 D HA 0.055 4.695 4.640 -0.000 0.000 0.227 87 D C 0.494 176.450 176.300 -0.573 0.000 0.995 87 D CA 0.866 54.673 54.000 -0.321 0.000 0.928 87 D CB 0.016 40.720 40.800 -0.161 0.000 0.887 87 D HN 0.455 nan 8.370 nan 0.000 0.529 88 Q N -0.568 119.023 119.800 -0.349 0.000 2.474 88 Q HA 0.309 4.649 4.340 -0.000 0.000 0.256 88 Q C -0.418 175.332 176.000 -0.418 0.000 1.048 88 Q CA 0.472 56.158 55.803 -0.194 0.000 0.922 88 Q CB 0.536 29.238 28.738 -0.060 0.000 1.288 88 Q HN 0.123 nan 8.270 nan 0.000 0.484 89 F N 0.300 120.398 119.950 0.247 0.000 2.639 89 F HA 0.721 5.248 4.527 -0.000 0.000 0.339 89 F C -0.386 175.643 175.800 0.381 0.000 1.071 89 F CA -0.942 57.191 58.000 0.223 0.000 0.994 89 F CB 1.254 40.337 39.000 0.138 0.000 1.341 89 F HN 0.573 nan 8.300 nan 0.000 0.498 90 F N -1.578 118.578 119.950 0.344 0.000 2.711 90 F HA 0.875 5.401 4.527 -0.000 0.000 0.313 90 F C -2.001 173.927 175.800 0.213 0.000 1.141 90 F CA -1.451 56.718 58.000 0.282 0.000 0.941 90 F CB 1.563 40.635 39.000 0.120 0.000 1.349 90 F HN 0.165 nan 8.300 nan 0.000 0.464 91 V N 2.630 122.744 119.914 0.334 0.000 2.674 91 V HA 0.235 4.354 4.120 -0.000 0.000 0.279 91 V C -1.014 175.247 176.094 0.278 0.000 1.051 91 V CA -0.659 61.720 62.300 0.131 0.000 0.912 91 V CB 1.322 33.155 31.823 0.017 0.000 1.044 91 V HN 0.907 nan 8.190 nan 0.000 0.464 92 N N 1.538 120.383 118.700 0.242 0.000 2.200 92 N HA 0.163 4.903 4.740 -0.000 0.000 0.224 92 N C -0.192 175.199 175.510 -0.198 0.000 1.179 92 N CA -0.271 52.813 53.050 0.056 0.000 0.877 92 N CB 0.148 38.637 38.487 0.003 0.000 1.072 92 N HN 0.734 nan 8.380 nan 0.000 0.519 93 H N 1.778 120.930 119.070 0.138 0.000 2.860 93 H HA 0.358 4.914 4.556 -0.000 0.000 0.312 93 H C -0.358 175.003 175.328 0.056 0.000 0.995 93 H CA -1.015 55.088 56.048 0.091 0.000 1.311 93 H CB 1.138 30.939 29.762 0.064 0.000 1.478 93 H HN 0.072 nan 8.280 nan 0.000 0.508 94 R N 1.852 122.462 120.500 0.184 0.000 2.176 94 R HA -0.246 4.094 4.340 -0.000 0.000 0.280 94 R C -1.066 175.313 176.300 0.132 0.000 1.067 94 R CA 0.219 56.404 56.100 0.141 0.000 1.019 94 R CB -1.449 28.920 30.300 0.114 0.000 2.754 94 R HN 0.784 nan 8.270 nan 0.000 0.519 95 W N 5.175 126.469 121.300 -0.010 0.000 2.701 95 W HA 0.115 4.775 4.660 -0.000 0.000 0.448 95 W C 0.795 177.299 176.519 -0.026 0.000 1.118 95 W CA 0.067 57.399 57.345 -0.021 0.000 1.608 95 W CB 0.048 29.475 29.460 -0.056 0.000 1.650 95 W HN 0.508 nan 8.180 nan 0.000 0.435 96 L N 4.132 125.332 121.223 -0.038 0.000 2.605 96 L HA -0.086 4.254 4.340 -0.000 0.000 0.296 96 L C 1.496 178.439 176.870 0.120 0.000 1.255 96 L CA 0.509 55.340 54.840 -0.014 0.000 0.879 96 L CB 0.021 42.000 42.059 -0.134 0.000 1.124 96 L HN 0.489 nan 8.230 nan 0.000 0.507 97 G N 1.756 110.632 108.800 0.127 0.000 2.508 97 G HA2 0.416 4.376 3.960 -0.000 0.000 0.301 97 G HA3 0.416 4.376 3.960 -0.000 0.000 0.301 97 G C 0.822 175.796 174.900 0.124 0.000 0.965 97 G CA 0.475 45.674 45.100 0.165 0.000 1.339 97 G HN 1.088 nan 8.290 nan 0.000 0.455 98 G N 2.824 111.744 108.800 0.200 0.000 2.205 98 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.180 98 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.180 98 G C 1.319 176.267 174.900 0.080 0.000 1.004 98 G CA 0.391 45.570 45.100 0.132 0.000 0.670 98 G HN 1.124 nan 8.290 nan 0.000 0.496 99 M N -0.862 118.716 119.600 -0.037 0.000 2.623 99 M HA 0.432 4.912 4.480 -0.000 0.000 0.258 99 M C 1.790 178.115 176.300 0.041 0.000 1.067 99 M CA 1.607 56.811 55.300 -0.159 0.000 1.068 99 M CB -0.136 32.178 32.600 -0.476 0.000 1.409 99 M HN 0.228 nan 8.290 nan 0.000 0.504 100 L N -0.681 120.665 121.223 0.205 0.000 2.738 100 L HA 0.205 4.544 4.340 -0.000 0.000 0.175 100 L C 2.368 179.379 176.870 0.236 0.000 1.125 100 L CA 1.306 56.324 54.840 0.297 0.000 0.857 100 L CB -0.357 41.992 42.059 0.484 0.000 1.300 100 L HN 0.288 nan 8.230 nan 0.000 0.499 101 T N -0.610 114.069 114.554 0.208 0.000 3.007 101 T HA -0.094 4.255 4.350 -0.000 0.000 0.270 101 T C 0.951 175.727 174.700 0.126 0.000 1.107 101 T CA 1.170 63.352 62.100 0.136 0.000 1.118 101 T CB -0.281 68.648 68.868 0.101 0.000 0.889 101 T HN 0.172 nan 8.240 nan 0.000 0.506 102 N N -0.144 118.637 118.700 0.135 0.000 2.541 102 N HA 0.154 4.894 4.740 -0.000 0.000 0.297 102 N C 0.134 175.701 175.510 0.095 0.000 1.503 102 N CA -0.567 52.539 53.050 0.093 0.000 0.919 102 N CB -0.480 38.035 38.487 0.046 0.000 1.305 102 N HN 0.413 nan 8.380 nan 0.000 0.501 103 W N 1.897 123.185 121.300 -0.020 0.000 2.335 103 W HA -0.201 4.458 4.660 -0.000 0.000 0.311 103 W C 1.981 178.475 176.519 -0.042 0.000 1.213 103 W CA 2.505 59.824 57.345 -0.044 0.000 1.274 103 W CB 0.137 29.570 29.460 -0.044 0.000 1.148 103 W HN 0.298 nan 8.180 nan 0.000 0.498 104 K N -1.585 118.935 120.400 0.200 0.000 2.144 104 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 104 K C 1.603 178.135 176.600 -0.113 0.000 1.047 104 K CA 2.322 58.648 56.287 0.066 0.000 0.927 104 K CB -1.078 31.484 32.500 0.103 0.000 0.716 104 K HN 0.107 nan 8.250 nan 0.000 0.454 105 T N 0.439 114.927 114.554 -0.111 0.000 2.953 105 T HA 0.053 4.402 4.350 -0.000 0.000 0.247 105 T C 1.977 176.552 174.700 -0.208 0.000 1.029 105 T CA 0.695 62.717 62.100 -0.130 0.000 1.144 105 T CB 0.016 68.841 68.868 -0.071 0.000 0.870 105 T HN 0.027 nan 8.240 nan 0.000 0.446 106 V N 3.517 123.284 119.914 -0.244 0.000 2.594 106 V HA -0.207 3.912 4.120 -0.000 0.000 0.253 106 V C 2.684 178.514 176.094 -0.441 0.000 1.069 106 V CA 1.699 63.824 62.300 -0.291 0.000 1.082 106 V CB -0.880 30.788 31.823 -0.258 0.000 0.680 106 V HN 0.529 nan 8.190 nan 0.000 0.469 107 R N 0.747 120.817 120.500 -0.718 0.000 2.091 107 R HA -0.264 4.076 4.340 -0.000 0.000 0.238 107 R C 2.134 178.154 176.300 -0.466 0.000 1.136 107 R CA 2.030 57.604 56.100 -0.877 0.000 0.959 107 R CB -0.764 28.675 30.300 -1.434 0.000 0.856 107 R HN 0.457 nan 8.270 nan 0.000 0.437 108 Q N 1.099 120.693 119.800 -0.345 0.000 2.173 108 Q HA -0.164 4.176 4.340 -0.000 0.000 0.208 108 Q C 2.283 178.175 176.000 -0.179 0.000 0.989 108 Q CA 2.490 58.165 55.803 -0.213 0.000 0.872 108 Q CB -0.057 28.586 28.738 -0.158 0.000 0.909 108 Q HN 0.485 nan 8.270 nan 0.000 0.420 109 S N 0.572 116.156 115.700 -0.193 0.000 2.368 109 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 109 S C 1.901 176.413 174.600 -0.147 0.000 1.030 109 S CA 1.117 59.225 58.200 -0.153 0.000 0.999 109 S CB -0.281 62.825 63.200 -0.157 0.000 0.844 109 S HN 0.313 nan 8.310 nan 0.000 0.459 110 I N 1.831 122.289 120.570 -0.187 0.000 2.208 110 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 110 I C 2.564 178.615 176.117 -0.112 0.000 1.097 110 I CA 1.309 62.519 61.300 -0.151 0.000 1.363 110 I CB -0.345 37.547 38.000 -0.180 0.000 1.051 110 I HN 0.285 nan 8.210 nan 0.000 0.413 111 K N 1.125 121.451 120.400 -0.123 0.000 2.059 111 K HA -0.307 4.013 4.320 -0.000 0.000 0.212 111 K C 2.359 178.919 176.600 -0.066 0.000 1.050 111 K CA 1.875 58.111 56.287 -0.086 0.000 0.927 111 K CB -0.108 32.337 32.500 -0.090 0.000 0.714 111 K HN -0.011 nan 8.250 nan 0.000 0.447 112 R N 1.253 121.710 120.500 -0.072 0.000 2.080 112 R HA -0.112 4.228 4.340 -0.000 0.000 0.236 112 R C 2.320 178.591 176.300 -0.048 0.000 1.137 112 R CA 1.752 57.819 56.100 -0.055 0.000 0.943 112 R CB -0.979 29.286 30.300 -0.058 0.000 0.846 112 R HN 0.432 nan 8.270 nan 0.000 0.431 113 L N 0.164 121.353 121.223 -0.056 0.000 2.089 113 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 113 L C 1.772 178.621 176.870 -0.036 0.000 1.079 113 L CA 1.668 56.480 54.840 -0.046 0.000 0.758 113 L CB -0.228 41.799 42.059 -0.054 0.000 0.891 113 L HN 0.176 nan 8.230 nan 0.000 0.433 114 K N 0.458 120.836 120.400 -0.037 0.000 1.974 114 K HA -0.157 4.162 4.320 -0.000 0.000 0.211 114 K C 1.711 178.293 176.600 -0.029 0.000 1.039 114 K CA 1.743 58.013 56.287 -0.029 0.000 0.947 114 K CB -1.015 31.470 32.500 -0.026 0.000 0.735 114 K HN 0.531 nan 8.250 nan 0.000 0.441 115 D N 1.002 121.384 120.400 -0.029 0.000 2.254 115 D HA -0.204 4.436 4.640 -0.000 0.000 0.201 115 D C 1.912 178.199 176.300 -0.021 0.000 0.998 115 D CA 1.207 55.193 54.000 -0.024 0.000 0.885 115 D CB -0.464 40.322 40.800 -0.024 0.000 0.915 115 D HN 0.147 nan 8.370 nan 0.000 0.460 116 L N -0.358 120.852 121.223 -0.022 0.000 2.127 116 L HA -0.002 4.338 4.340 -0.000 0.000 0.203 116 L C 2.625 179.484 176.870 -0.019 0.000 1.080 116 L CA 0.922 55.754 54.840 -0.014 0.000 0.768 116 L CB -0.313 41.737 42.059 -0.014 0.000 0.924 116 L HN 0.027 nan 8.230 nan 0.000 0.444 117 E N -0.120 120.063 120.200 -0.028 0.000 2.058 117 E HA -0.258 4.091 4.350 -0.000 0.000 0.194 117 E C 2.041 178.599 176.600 -0.070 0.000 0.997 117 E CA 2.165 58.541 56.400 -0.040 0.000 0.801 117 E CB -0.100 29.580 29.700 -0.034 0.000 0.746 117 E HN 0.562 nan 8.360 nan 0.000 0.450 118 T N -0.154 114.363 114.554 -0.063 0.000 2.737 118 T HA -0.265 4.085 4.350 -0.000 0.000 0.269 118 T C 1.810 176.439 174.700 -0.117 0.000 1.040 118 T CA 1.220 63.271 62.100 -0.082 0.000 1.142 118 T CB -0.238 68.598 68.868 -0.053 0.000 0.861 118 T HN 0.057 nan 8.240 nan 0.000 0.456 119 Q N 1.658 121.416 119.800 -0.070 0.000 1.956 119 Q HA -0.148 4.191 4.340 -0.000 0.000 0.208 119 Q C 2.999 178.885 176.000 -0.190 0.000 0.998 119 Q CA 2.368 58.151 55.803 -0.034 0.000 0.855 119 Q CB -0.934 27.833 28.738 0.048 0.000 0.928 119 Q HN 0.838 nan 8.270 nan 0.000 0.418 120 S N 1.190 116.787 115.700 -0.172 0.000 2.356 120 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 120 S C 1.966 176.136 174.600 -0.716 0.000 1.032 120 S CA 1.315 59.278 58.200 -0.394 0.000 1.005 120 S CB -0.525 62.656 63.200 -0.031 0.000 0.867 120 S HN 0.326 nan 8.310 nan 0.000 0.449 121 Q N 2.003 121.587 119.800 -0.360 0.000 2.173 121 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 121 Q C 0.023 175.811 176.000 -0.352 0.000 0.989 121 Q CA 1.737 57.373 55.803 -0.279 0.000 0.872 121 Q CB -0.331 28.313 28.738 -0.157 0.000 0.909 121 Q HN 0.549 nan 8.270 nan 0.000 0.420 122 D N -2.768 117.378 120.400 -0.423 0.000 2.525 122 D HA 0.283 4.923 4.640 -0.000 0.000 0.249 122 D C 0.631 176.650 176.300 -0.469 0.000 1.072 122 D CA 0.199 54.002 54.000 -0.328 0.000 1.067 122 D CB 1.221 41.928 40.800 -0.156 0.000 1.282 122 D HN 0.186 nan 8.370 nan 0.000 0.587 123 G N -0.593 108.144 108.800 -0.104 0.000 2.586 123 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 123 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 123 G C 0.968 176.091 174.900 0.370 0.000 1.128 123 G CA 0.750 45.985 45.100 0.225 0.000 0.774 123 G HN 0.381 nan 8.290 nan 0.000 0.543 124 T N 0.172 114.815 114.554 0.148 0.000 4.508 124 T HA 0.375 4.725 4.350 -0.000 0.000 0.232 124 T C 0.697 175.572 174.700 0.292 0.000 1.027 124 T CA 0.158 62.356 62.100 0.165 0.000 0.999 124 T CB -0.980 67.920 68.868 0.052 0.000 1.402 124 T HN 0.513 nan 8.240 nan 0.000 1.003 125 F N -1.045 118.902 119.950 -0.005 0.000 2.532 125 F HA 0.287 4.814 4.527 -0.000 0.000 0.372 125 F C 1.293 177.090 175.800 -0.005 0.000 0.806 125 F CA -0.402 57.595 58.000 -0.005 0.000 0.992 125 F CB -0.066 38.931 39.000 -0.005 0.000 0.990 125 F HN 0.263 nan 8.300 nan 0.000 0.632 126 D N 3.147 123.288 120.400 -0.432 0.000 2.190 126 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 126 D C 1.210 177.395 176.300 -0.192 0.000 0.992 126 D CA 1.280 54.972 54.000 -0.513 0.000 0.854 126 D CB -0.036 40.540 40.800 -0.373 0.000 0.936 126 D HN 0.297 nan 8.370 nan 0.000 0.462 127 K N 0.740 121.102 120.400 -0.063 0.000 2.187 127 K HA 0.122 4.442 4.320 -0.000 0.000 0.247 127 K C 0.191 176.772 176.600 -0.032 0.000 1.019 127 K CA -0.415 55.854 56.287 -0.030 0.000 0.893 127 K CB 0.425 32.931 32.500 0.009 0.000 1.025 127 K HN 0.125 nan 8.250 nan 0.000 0.500 128 L N -0.620 120.589 121.223 -0.024 0.000 0.585 128 L HA -0.176 4.164 4.340 -0.000 0.000 0.356 128 L C 0.444 177.295 176.870 -0.032 0.000 1.005 128 L CA 1.092 55.919 54.840 -0.020 0.000 1.223 128 L CB -2.027 40.026 42.059 -0.009 0.000 0.025 128 L HN 1.261 nan 8.230 nan 0.000 0.092 129 T N 0.596 115.135 114.554 -0.025 0.000 2.724 129 T HA 0.143 4.492 4.350 -0.000 0.000 0.324 129 T C 1.430 176.111 174.700 -0.031 0.000 1.071 129 T CA 0.326 62.410 62.100 -0.027 0.000 1.061 129 T CB 0.881 69.737 68.868 -0.019 0.000 0.990 129 T HN 0.576 nan 8.240 nan 0.000 0.543 130 K N 0.802 121.183 120.400 -0.032 0.000 1.978 130 K HA -0.120 4.200 4.320 -0.000 0.000 0.214 130 K C 2.295 178.882 176.600 -0.022 0.000 1.049 130 K CA 1.808 58.076 56.287 -0.032 0.000 0.939 130 K CB -0.765 31.718 32.500 -0.028 0.000 0.721 130 K HN 0.783 nan 8.250 nan 0.000 0.441 131 K N 1.212 121.602 120.400 -0.017 0.000 2.032 131 K HA -0.285 4.035 4.320 -0.000 0.000 0.218 131 K C 2.158 178.752 176.600 -0.010 0.000 1.054 131 K CA 2.302 58.581 56.287 -0.012 0.000 0.941 131 K CB -0.158 32.336 32.500 -0.010 0.000 0.720 131 K HN 0.144 nan 8.250 nan 0.000 0.449 132 E N -0.284 119.910 120.200 -0.010 0.000 2.038 132 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 132 E C 1.754 178.352 176.600 -0.004 0.000 1.000 132 E CA 1.604 58.000 56.400 -0.007 0.000 0.803 132 E CB -0.247 29.449 29.700 -0.007 0.000 0.750 132 E HN 0.444 nan 8.360 nan 0.000 0.448 133 A N 0.587 123.402 122.820 -0.009 0.000 1.877 133 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 133 A C 2.286 179.871 177.584 0.003 0.000 1.186 133 A CA 1.493 53.528 52.037 -0.003 0.000 0.620 133 A CB -0.878 18.106 19.000 -0.028 0.000 0.822 133 A HN 0.343 nan 8.150 nan 0.000 0.443 134 L N -1.073 120.147 121.223 -0.006 0.000 2.013 134 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 134 L C 2.928 179.799 176.870 0.002 0.000 1.073 134 L CA 1.808 56.647 54.840 -0.002 0.000 0.753 134 L CB -0.514 41.541 42.059 -0.007 0.000 0.890 134 L HN 0.440 nan 8.230 nan 0.000 0.432 135 M N -0.450 119.149 119.600 -0.001 0.000 2.106 135 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 135 M C 2.433 178.734 176.300 0.001 0.000 1.068 135 M CA 1.865 57.164 55.300 -0.001 0.000 1.100 135 M CB -0.452 32.146 32.600 -0.003 0.000 1.351 135 M HN 0.343 nan 8.290 nan 0.000 0.404 136 R N -0.890 119.615 120.500 0.007 0.000 2.153 136 R HA 0.006 4.346 4.340 -0.000 0.000 0.218 136 R C 1.850 178.160 176.300 0.016 0.000 1.072 136 R CA 1.672 57.778 56.100 0.011 0.000 0.990 136 R CB -1.138 29.174 30.300 0.020 0.000 0.889 136 R HN 0.349 nan 8.270 nan 0.000 0.452 137 T N 1.386 115.953 114.554 0.022 0.000 2.737 137 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 137 T C 1.906 176.613 174.700 0.012 0.000 1.038 137 T CA 1.472 63.588 62.100 0.027 0.000 1.144 137 T CB -0.257 68.629 68.868 0.031 0.000 0.866 137 T HN 0.217 nan 8.240 nan 0.000 0.434 138 R N 1.653 122.156 120.500 0.005 0.000 2.091 138 R HA -0.094 4.245 4.340 -0.000 0.000 0.238 138 R C 2.367 178.661 176.300 -0.010 0.000 1.136 138 R CA 1.932 58.031 56.100 -0.003 0.000 0.959 138 R CB -0.552 29.745 30.300 -0.004 0.000 0.856 138 R HN 0.626 nan 8.270 nan 0.000 0.437 139 E N -0.065 120.129 120.200 -0.010 0.000 2.058 139 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 139 E C 1.906 178.493 176.600 -0.023 0.000 0.997 139 E CA 1.603 57.992 56.400 -0.018 0.000 0.801 139 E CB -0.157 29.534 29.700 -0.015 0.000 0.746 139 E HN 0.410 nan 8.360 nan 0.000 0.450 140 L N 1.044 122.258 121.223 -0.015 0.000 2.042 140 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 140 L C 2.352 179.207 176.870 -0.025 0.000 1.076 140 L CA 1.822 56.651 54.840 -0.018 0.000 0.749 140 L CB -0.366 41.690 42.059 -0.005 0.000 0.893 140 L HN 0.200 nan 8.230 nan 0.000 0.432 141 E N -0.466 119.721 120.200 -0.022 0.000 2.045 141 E HA -0.324 4.025 4.350 -0.000 0.000 0.212 141 E C 2.164 178.727 176.600 -0.061 0.000 1.039 141 E CA 1.470 57.850 56.400 -0.032 0.000 0.860 141 E CB -0.309 29.375 29.700 -0.027 0.000 0.776 141 E HN 0.193 nan 8.360 nan 0.000 0.467 142 K N 1.123 121.486 120.400 -0.062 0.000 2.044 142 K HA -0.165 4.154 4.320 -0.000 0.000 0.210 142 K C 2.237 178.785 176.600 -0.087 0.000 1.049 142 K CA 1.304 57.542 56.287 -0.081 0.000 0.927 142 K CB -0.629 31.837 32.500 -0.057 0.000 0.713 142 K HN 0.173 nan 8.250 nan 0.000 0.443 143 L N 0.575 121.758 121.223 -0.067 0.000 2.081 143 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 143 L C 2.269 179.099 176.870 -0.067 0.000 1.080 143 L CA 1.333 56.132 54.840 -0.068 0.000 0.754 143 L CB -0.324 41.700 42.059 -0.059 0.000 0.893 143 L HN 0.131 nan 8.230 nan 0.000 0.433 144 E N 0.157 120.325 120.200 -0.054 0.000 2.150 144 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 144 E C 1.802 178.390 176.600 -0.020 0.000 0.985 144 E CA 0.933 57.317 56.400 -0.026 0.000 0.814 144 E CB -0.145 29.553 29.700 -0.004 0.000 0.752 144 E HN 0.540 nan 8.360 nan 0.000 0.466 145 N N -0.541 118.088 118.700 -0.120 0.000 2.058 145 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 145 N C 1.733 177.288 175.510 0.074 0.000 1.037 145 N CA 1.632 54.517 53.050 -0.276 0.000 0.848 145 N CB -0.120 38.024 38.487 -0.570 0.000 1.021 145 N HN 0.127 nan 8.380 nan 0.000 0.422 146 S N 1.408 117.094 115.700 -0.024 0.000 2.310 146 S HA 0.089 4.558 4.470 -0.000 0.000 0.205 146 S C 2.082 176.603 174.600 -0.132 0.000 1.020 146 S CA 0.205 58.375 58.200 -0.051 0.000 0.939 146 S CB -0.846 62.301 63.200 -0.089 0.000 0.919 146 S HN 0.136 nan 8.310 nan 0.000 0.501 147 L N 2.128 123.270 121.223 -0.136 0.000 2.083 147 L HA 0.091 4.431 4.340 -0.000 0.000 0.209 147 L C 2.958 179.746 176.870 -0.137 0.000 1.083 147 L CA 1.037 55.786 54.840 -0.152 0.000 0.752 147 L CB -1.790 40.188 42.059 -0.134 0.000 0.899 147 L HN 0.544 nan 8.230 nan 0.000 0.433 148 G N 0.932 109.676 108.800 -0.093 0.000 2.759 148 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.224 148 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.224 148 G C 1.319 176.147 174.900 -0.121 0.000 1.173 148 G CA 1.098 46.165 45.100 -0.056 0.000 0.770 148 G HN 0.531 nan 8.290 nan 0.000 0.626 149 G N -0.755 107.815 108.800 -0.385 0.000 3.424 149 G HA2 0.420 4.380 3.960 -0.000 0.000 0.263 149 G HA3 0.420 4.380 3.960 -0.000 0.000 0.263 149 G C 0.625 175.252 174.900 -0.455 0.000 1.310 149 G CA 0.206 44.775 45.100 -0.886 0.000 1.089 149 G HN 0.558 nan 8.290 nan 0.000 0.534 150 I N -1.294 119.169 120.570 -0.178 0.000 4.494 150 I HA 0.092 4.262 4.170 -0.000 0.000 0.393 150 I C 2.073 178.154 176.117 -0.060 0.000 1.100 150 I CA 0.040 61.277 61.300 -0.104 0.000 1.300 150 I CB 0.123 38.010 38.000 -0.189 0.000 2.388 150 I HN 0.192 nan 8.210 nan 0.000 0.754 151 K N -0.195 120.187 120.400 -0.030 0.000 2.211 151 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 151 K C 0.014 176.643 176.600 0.048 0.000 1.047 151 K CA 1.417 57.697 56.287 -0.012 0.000 0.935 151 K CB -0.128 32.363 32.500 -0.014 0.000 0.728 151 K HN 0.249 nan 8.250 nan 0.000 0.452 152 D N 1.001 121.475 120.400 0.123 0.000 3.058 152 D HA 0.108 4.748 4.640 -0.000 0.000 0.272 152 D C -0.527 175.916 176.300 0.237 0.000 1.350 152 D CA 0.106 54.221 54.000 0.191 0.000 0.863 152 D CB 0.572 41.507 40.800 0.225 0.000 1.064 152 D HN 0.251 nan 8.370 nan 0.000 0.488 153 M N 0.646 120.237 119.600 -0.014 0.000 2.693 153 M HA 0.259 4.739 4.480 -0.000 0.000 0.224 153 M C -0.045 176.215 176.300 -0.067 0.000 1.149 153 M CA -0.454 54.645 55.300 -0.334 0.000 0.622 153 M CB 0.846 32.806 32.600 -1.066 0.000 1.443 153 M HN -0.037 nan 8.290 nan 0.000 0.431 154 G N 1.822 110.654 108.800 0.054 0.000 2.764 154 G HA2 0.435 4.395 3.960 -0.000 0.000 0.278 154 G HA3 0.435 4.395 3.960 -0.000 0.000 0.278 154 G C 0.296 174.997 174.900 -0.331 0.000 0.686 154 G CA 0.646 45.815 45.100 0.116 0.000 2.105 154 G HN 0.890 nan 8.290 nan 0.000 0.562 155 G N 0.369 108.647 108.800 -0.869 0.000 2.312 155 G HA2 0.291 4.251 3.960 -0.000 0.000 0.347 155 G HA3 0.291 4.251 3.960 -0.000 0.000 0.347 155 G C -0.519 173.900 174.900 -0.801 0.000 1.564 155 G CA -1.233 43.261 45.100 -1.010 0.000 0.981 155 G HN 0.579 nan 8.290 nan 0.000 0.678 156 L N 1.985 122.791 121.223 -0.694 0.000 2.506 156 L HA 0.341 4.681 4.340 -0.000 0.000 0.281 156 L C -1.129 175.607 176.870 -0.223 0.000 1.228 156 L CA -0.742 53.868 54.840 -0.384 0.000 0.850 156 L CB -0.373 41.545 42.059 -0.236 0.000 1.110 156 L HN 0.469 nan 8.230 nan 0.000 0.496 157 P HA 0.084 nan 4.420 nan 0.000 0.272 157 P C -0.556 176.758 177.300 0.023 0.000 1.223 157 P CA -0.353 62.741 63.100 -0.011 0.000 0.784 157 P CB 0.899 32.642 31.700 0.072 0.000 0.923 158 D N 0.201 120.637 120.400 0.060 0.000 2.269 158 D HA 0.172 4.811 4.640 -0.000 0.000 0.208 158 D C 0.714 177.073 176.300 0.098 0.000 0.963 158 D CA 1.191 55.227 54.000 0.059 0.000 0.864 158 D CB 0.043 40.879 40.800 0.060 0.000 0.936 158 D HN 0.531 nan 8.370 nan 0.000 0.505 159 A N -0.482 122.422 122.820 0.140 0.000 2.608 159 A HA 0.636 4.956 4.320 -0.000 0.000 0.292 159 A C -1.900 175.824 177.584 0.234 0.000 1.066 159 A CA -0.662 51.513 52.037 0.229 0.000 0.676 159 A CB 1.003 20.209 19.000 0.344 0.000 1.277 159 A HN 0.082 nan 8.150 nan 0.000 0.413 160 L N 0.709 122.099 121.223 0.278 0.000 2.386 160 L HA 0.851 5.191 4.340 -0.000 0.000 0.271 160 L C -1.760 175.309 176.870 0.331 0.000 0.993 160 L CA -0.770 54.215 54.840 0.241 0.000 0.819 160 L CB 1.835 43.981 42.059 0.145 0.000 1.294 160 L HN 0.806 nan 8.230 nan 0.000 0.414 161 F N 5.904 125.873 119.950 0.030 0.000 2.577 161 F HA 0.539 5.066 4.527 -0.000 0.000 0.344 161 F C -1.415 174.370 175.800 -0.026 0.000 1.145 161 F CA -0.592 57.378 58.000 -0.050 0.000 0.996 161 F CB 1.530 40.298 39.000 -0.387 0.000 1.248 161 F HN 0.167 nan 8.300 nan 0.000 0.447 162 V N 8.105 127.780 119.914 -0.399 0.000 2.547 162 V HA 0.365 4.485 4.120 -0.000 0.000 0.299 162 V C 0.664 176.485 176.094 -0.456 0.000 1.040 162 V CA -0.418 61.725 62.300 -0.262 0.000 0.913 162 V CB 1.612 33.351 31.823 -0.140 0.000 0.992 162 V HN 0.893 nan 8.190 nan 0.000 0.449 163 I N 4.074 124.530 120.570 -0.191 0.000 2.090 163 I HA 0.024 4.194 4.170 -0.000 0.000 0.236 163 I C 0.805 176.862 176.117 -0.101 0.000 1.064 163 I CA 1.733 62.959 61.300 -0.124 0.000 1.324 163 I CB -0.097 37.937 38.000 0.057 0.000 1.044 163 I HN 0.917 nan 8.210 nan 0.000 0.399 164 D N -1.311 119.082 120.400 -0.012 0.000 2.350 164 D HA 0.603 5.243 4.640 -0.000 0.000 0.245 164 D C 0.613 176.919 176.300 0.010 0.000 1.036 164 D CA 0.199 54.212 54.000 0.022 0.000 0.848 164 D CB 1.911 42.771 40.800 0.100 0.000 1.307 164 D HN 0.287 nan 8.370 nan 0.000 0.469 165 A N 3.104 125.923 122.820 -0.002 0.000 1.831 165 A HA -0.074 4.246 4.320 -0.000 0.000 0.213 165 A C 1.568 179.176 177.584 0.040 0.000 1.223 165 A CA 1.225 53.254 52.037 -0.013 0.000 0.604 165 A CB -0.625 18.359 19.000 -0.027 0.000 0.878 165 A HN 0.743 nan 8.150 nan 0.000 0.450 166 D N -0.682 119.748 120.400 0.049 0.000 2.177 166 D HA -0.278 4.362 4.640 -0.000 0.000 0.189 166 D C 1.763 178.143 176.300 0.133 0.000 1.002 166 D CA 2.236 56.266 54.000 0.051 0.000 0.845 166 D CB -0.824 39.991 40.800 0.025 0.000 0.960 166 D HN 0.597 nan 8.370 nan 0.000 0.447 167 H N 1.574 120.670 119.070 0.044 0.000 2.252 167 H HA -0.109 4.446 4.556 -0.000 0.000 0.292 167 H C 0.902 176.308 175.328 0.130 0.000 1.082 167 H CA 1.705 57.801 56.048 0.081 0.000 1.229 167 H CB -0.115 29.688 29.762 0.069 0.000 1.353 167 H HN 0.057 nan 8.280 nan 0.000 0.488 168 E N 0.469 120.674 120.200 0.008 0.000 2.303 168 E HA -0.027 4.323 4.350 -0.000 0.000 0.211 168 E C 1.431 177.918 176.600 -0.187 0.000 1.223 168 E CA 0.411 56.717 56.400 -0.158 0.000 1.344 168 E CB -0.881 28.729 29.700 -0.150 0.000 1.299 168 E HN 0.843 nan 8.360 nan 0.000 0.441 169 H N -0.623 118.350 119.070 -0.162 0.000 2.353 169 H HA -0.116 4.439 4.556 -0.000 0.000 0.298 169 H C 1.739 176.931 175.328 -0.226 0.000 1.103 169 H CA 1.119 57.072 56.048 -0.159 0.000 1.293 169 H CB 0.011 29.717 29.762 -0.094 0.000 1.372 169 H HN 0.064 nan 8.280 nan 0.000 0.501 170 I N 1.577 121.521 120.570 -1.044 0.000 2.208 170 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 170 I C 2.809 178.473 176.117 -0.756 0.000 1.097 170 I CA 1.304 62.111 61.300 -0.821 0.000 1.363 170 I CB -1.586 36.049 38.000 -0.607 0.000 1.051 170 I HN 0.602 nan 8.210 nan 0.000 0.413 171 A N 1.437 123.618 122.820 -1.066 0.000 1.851 171 A HA -0.202 4.117 4.320 -0.000 0.000 0.216 171 A C 2.360 179.479 177.584 -0.775 0.000 1.195 171 A CA 1.693 52.766 52.037 -1.608 0.000 0.622 171 A CB -0.946 17.033 19.000 -1.702 0.000 0.831 171 A HN 0.368 nan 8.150 nan 0.000 0.444 172 I N -0.376 119.903 120.570 -0.486 0.000 2.194 172 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 172 I C 2.625 178.607 176.117 -0.225 0.000 1.093 172 I CA 1.875 63.009 61.300 -0.277 0.000 1.355 172 I CB -0.419 37.466 38.000 -0.193 0.000 1.046 172 I HN 0.347 nan 8.210 nan 0.000 0.413 173 K N 1.506 121.761 120.400 -0.241 0.000 2.020 173 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 173 K C 1.876 178.395 176.600 -0.136 0.000 1.050 173 K CA 1.992 58.181 56.287 -0.164 0.000 0.929 173 K CB -0.189 32.214 32.500 -0.162 0.000 0.714 173 K HN 0.433 nan 8.250 nan 0.000 0.443 174 E N -0.159 119.937 120.200 -0.174 0.000 2.150 174 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 174 E C 1.953 178.527 176.600 -0.043 0.000 0.985 174 E CA 0.940 57.295 56.400 -0.075 0.000 0.814 174 E CB -0.082 29.608 29.700 -0.016 0.000 0.752 174 E HN 0.400 nan 8.360 nan 0.000 0.466 175 A N 2.592 125.360 122.820 -0.086 0.000 1.825 175 A HA -0.244 4.075 4.320 -0.000 0.000 0.214 175 A C 1.886 179.442 177.584 -0.047 0.000 1.206 175 A CA 1.900 53.911 52.037 -0.045 0.000 0.609 175 A CB -0.969 17.990 19.000 -0.067 0.000 0.851 175 A HN 0.396 nan 8.150 nan 0.000 0.445 176 N N 1.061 119.719 118.700 -0.070 0.000 2.513 176 N HA -0.203 4.537 4.740 -0.000 0.000 0.187 176 N C 1.109 176.594 175.510 -0.041 0.000 1.056 176 N CA 1.572 54.586 53.050 -0.060 0.000 0.907 176 N CB -0.717 37.728 38.487 -0.069 0.000 0.954 176 N HN 0.715 nan 8.380 nan 0.000 0.445 177 N N 1.062 119.741 118.700 -0.035 0.000 2.333 177 N HA -0.057 4.683 4.740 -0.000 0.000 0.178 177 N C 1.003 176.506 175.510 -0.011 0.000 1.018 177 N CA 0.470 53.507 53.050 -0.021 0.000 0.882 177 N CB -0.100 38.377 38.487 -0.017 0.000 0.984 177 N HN 0.362 nan 8.380 nan 0.000 0.434 178 L N 0.001 121.219 121.223 -0.007 0.000 2.612 178 L HA 0.299 4.639 4.340 -0.000 0.000 0.230 178 L C 1.331 178.197 176.870 -0.008 0.000 1.140 178 L CA 0.421 55.260 54.840 -0.002 0.000 0.896 178 L CB -0.119 41.943 42.059 0.006 0.000 1.065 178 L HN 0.327 nan 8.230 nan 0.000 0.447 179 G N 0.362 109.154 108.800 -0.013 0.000 2.162 179 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 179 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 179 G C 0.338 175.230 174.900 -0.013 0.000 0.976 179 G CA -0.344 44.748 45.100 -0.013 0.000 0.655 179 G HN 0.182 nan 8.290 nan 0.000 0.533 180 I N 1.777 122.339 120.570 -0.014 0.000 2.494 180 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 180 I C -1.782 174.308 176.117 -0.045 0.000 1.106 180 I CA -2.528 58.768 61.300 -0.006 0.000 1.369 180 I CB 0.015 38.023 38.000 0.013 0.000 1.410 180 I HN -0.109 nan 8.210 nan 0.000 0.523 181 P HA -0.021 nan 4.420 nan 0.000 0.256 181 P C -0.442 176.608 177.300 -0.417 0.000 1.173 181 P CA 0.236 63.195 63.100 -0.235 0.000 0.768 181 P CB 0.284 31.878 31.700 -0.176 0.000 0.758 182 V N 5.849 125.507 119.914 -0.426 0.000 2.383 182 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 182 V C -0.014 175.808 176.094 -0.453 0.000 1.036 182 V CA -0.198 61.907 62.300 -0.324 0.000 0.889 182 V CB -0.002 31.716 31.823 -0.176 0.000 0.985 182 V HN 0.312 nan 8.190 nan 0.000 0.459 183 F N 3.290 123.249 119.950 0.015 0.000 2.444 183 F HA 0.855 5.382 4.527 -0.000 0.000 0.342 183 F C 0.393 176.059 175.800 -0.223 0.000 1.121 183 F CA -0.361 57.659 58.000 0.034 0.000 0.997 183 F CB 1.869 40.972 39.000 0.171 0.000 1.130 183 F HN 0.641 nan 8.300 nan 0.000 0.454 184 A N 3.065 125.827 122.820 -0.096 0.000 2.602 184 A HA 0.831 5.151 4.320 -0.000 0.000 0.290 184 A C -1.517 175.934 177.584 -0.222 0.000 1.114 184 A CA -0.709 51.133 52.037 -0.324 0.000 0.683 184 A CB 1.301 20.164 19.000 -0.228 0.000 1.281 184 A HN 0.663 nan 8.150 nan 0.000 0.416 185 I N 1.817 122.243 120.570 -0.240 0.000 2.328 185 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 185 I C -0.306 175.770 176.117 -0.068 0.000 1.012 185 I CA -0.800 60.418 61.300 -0.136 0.000 1.195 185 I CB 1.446 39.373 38.000 -0.122 0.000 1.350 185 I HN 0.544 nan 8.210 nan 0.000 0.464 186 V N 3.147 123.029 119.914 -0.054 0.000 2.667 186 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 186 V C -0.902 175.214 176.094 0.037 0.000 1.048 186 V CA -0.514 61.777 62.300 -0.014 0.000 0.928 186 V CB 2.029 33.828 31.823 -0.040 0.000 1.004 186 V HN 0.754 nan 8.190 nan 0.000 0.444 187 D N 1.490 121.940 120.400 0.084 0.000 2.936 187 D HA 0.355 4.994 4.640 -0.000 0.000 0.238 187 D C 0.644 177.020 176.300 0.128 0.000 1.248 187 D CA 0.421 54.501 54.000 0.133 0.000 0.903 187 D CB 1.597 42.507 40.800 0.182 0.000 1.544 187 D HN 1.201 nan 8.370 nan 0.000 0.543 188 T N 2.428 117.075 114.554 0.154 0.000 12.844 188 T HA -0.484 3.866 4.350 -0.000 0.000 0.417 188 T C 1.445 176.196 174.700 0.086 0.000 1.443 188 T CA 2.263 64.449 62.100 0.143 0.000 2.363 188 T CB -2.113 66.823 68.868 0.112 0.000 2.817 188 T HN 0.643 nan 8.240 nan 0.000 0.709 189 N N 3.534 122.284 118.700 0.084 0.000 2.334 189 N HA -0.032 4.707 4.740 -0.000 0.000 0.187 189 N C 0.659 176.170 175.510 0.001 0.000 1.016 189 N CA 1.427 54.504 53.050 0.045 0.000 0.879 189 N CB -0.883 37.655 38.487 0.084 0.000 0.965 189 N HN 0.790 nan 8.380 nan 0.000 0.438 190 S N 0.412 116.126 115.700 0.024 0.000 2.600 190 S HA 0.074 4.544 4.470 -0.000 0.000 0.265 190 S C -0.288 174.307 174.600 -0.009 0.000 1.325 190 S CA -0.377 57.830 58.200 0.010 0.000 1.002 190 S CB 0.882 64.098 63.200 0.027 0.000 0.921 190 S HN 0.388 nan 8.310 nan 0.000 0.554 191 D N 0.955 121.344 120.400 -0.018 0.000 2.453 191 D HA 0.340 4.980 4.640 -0.000 0.000 0.238 191 D C -1.575 174.719 176.300 -0.011 0.000 1.088 191 D CA -2.216 51.770 54.000 -0.024 0.000 0.854 191 D CB 1.237 42.011 40.800 -0.043 0.000 1.076 191 D HN 0.109 nan 8.370 nan 0.000 0.533 192 P HA -0.000 nan 4.420 nan 0.000 0.233 192 P C 0.296 177.598 177.300 0.004 0.000 1.167 192 P CA 0.202 63.311 63.100 0.015 0.000 0.770 192 P CB 0.565 32.325 31.700 0.100 0.000 0.837 193 D N 0.155 120.554 120.400 -0.001 0.000 2.384 193 D HA -0.057 4.583 4.640 -0.000 0.000 0.222 193 D C 1.955 178.237 176.300 -0.031 0.000 0.976 193 D CA 1.109 55.100 54.000 -0.014 0.000 0.915 193 D CB -0.379 40.408 40.800 -0.022 0.000 0.896 193 D HN 0.288 nan 8.370 nan 0.000 0.523 194 G N -0.054 108.723 108.800 -0.039 0.000 2.641 194 G HA2 0.010 3.970 3.960 -0.000 0.000 0.211 194 G HA3 0.010 3.970 3.960 -0.000 0.000 0.211 194 G C 0.503 175.361 174.900 -0.069 0.000 1.190 194 G CA -0.186 44.882 45.100 -0.054 0.000 0.842 194 G HN 0.144 nan 8.290 nan 0.000 0.585 195 V N 3.046 122.916 119.914 -0.074 0.000 2.493 195 V HA 0.056 4.176 4.120 -0.000 0.000 0.292 195 V C 0.763 176.809 176.094 -0.080 0.000 1.016 195 V CA 0.724 62.973 62.300 -0.085 0.000 1.097 195 V CB 0.898 32.674 31.823 -0.078 0.000 0.947 195 V HN 0.644 nan 8.190 nan 0.000 0.479 196 D N 2.674 123.019 120.400 -0.092 0.000 2.355 196 D HA -0.006 4.634 4.640 -0.000 0.000 0.218 196 D C 0.044 176.243 176.300 -0.167 0.000 1.004 196 D CA 0.535 54.473 54.000 -0.104 0.000 0.880 196 D CB -0.077 40.678 40.800 -0.074 0.000 0.911 196 D HN 0.459 nan 8.370 nan 0.000 0.528 197 F N 0.995 120.853 119.950 -0.154 0.000 2.769 197 F HA 0.246 4.773 4.527 -0.000 0.000 0.358 197 F C -0.306 175.483 175.800 -0.019 0.000 1.285 197 F CA -1.123 56.859 58.000 -0.031 0.000 1.199 197 F CB 1.156 40.212 39.000 0.092 0.000 1.558 197 F HN -0.292 nan 8.300 nan 0.000 0.583 198 V N 3.834 123.729 119.914 -0.031 0.000 2.788 198 V HA 0.010 4.130 4.120 -0.000 0.000 0.307 198 V C 0.522 176.559 176.094 -0.094 0.000 1.069 198 V CA 0.475 62.691 62.300 -0.140 0.000 1.173 198 V CB 0.712 32.307 31.823 -0.380 0.000 0.925 198 V HN 0.401 nan 8.190 nan 0.000 0.492 199 I N 5.542 126.043 120.570 -0.115 0.000 2.796 199 I HA 0.249 4.419 4.170 -0.000 0.000 0.279 199 I C -2.368 173.719 176.117 -0.051 0.000 1.289 199 I CA -1.438 59.835 61.300 -0.045 0.000 1.021 199 I CB 1.775 39.725 38.000 -0.084 0.000 1.414 199 I HN 0.461 nan 8.210 nan 0.000 0.562 200 P HA 0.053 nan 4.420 nan 0.000 0.250 200 P C 0.134 177.526 177.300 0.154 0.000 1.198 200 P CA 0.797 63.876 63.100 -0.034 0.000 1.118 200 P CB 0.414 32.061 31.700 -0.089 0.000 1.208 201 G N 2.537 111.447 108.800 0.183 0.000 2.695 201 G HA2 0.229 4.189 3.960 -0.000 0.000 0.290 201 G HA3 0.229 4.189 3.960 -0.000 0.000 0.290 201 G C -1.221 173.826 174.900 0.245 0.000 1.410 201 G CA -1.006 44.306 45.100 0.353 0.000 0.844 201 G HN 0.401 nan 8.290 nan 0.000 0.478 202 N N -0.429 118.433 118.700 0.269 0.000 2.427 202 N HA 0.107 4.847 4.740 -0.000 0.000 0.269 202 N C 1.160 176.684 175.510 0.023 0.000 1.235 202 N CA 0.293 53.363 53.050 0.033 0.000 0.934 202 N CB 0.596 38.923 38.487 -0.266 0.000 1.121 202 N HN 0.577 nan 8.380 nan 0.000 0.480 203 D N 1.311 121.768 120.400 0.095 0.000 2.392 203 D HA -0.081 4.559 4.640 -0.000 0.000 0.228 203 D C 0.007 176.309 176.300 0.003 0.000 1.003 203 D CA 0.502 54.551 54.000 0.082 0.000 0.917 203 D CB 0.293 41.182 40.800 0.149 0.000 0.890 203 D HN 0.514 nan 8.370 nan 0.000 0.532 204 D N -0.760 119.510 120.400 -0.217 0.000 2.723 204 D HA 0.601 5.240 4.640 -0.000 0.000 0.247 204 D C -1.080 175.078 176.300 -0.237 0.000 1.134 204 D CA -0.015 53.837 54.000 -0.247 0.000 1.099 204 D CB 1.108 41.671 40.800 -0.396 0.000 1.287 204 D HN 0.205 nan 8.370 nan 0.000 0.634 205 A N 0.137 122.848 122.820 -0.181 0.000 2.109 205 A HA -0.133 4.187 4.320 -0.000 0.000 0.556 205 A C 1.080 178.628 177.584 -0.060 0.000 0.434 205 A CA 0.287 52.250 52.037 -0.124 0.000 0.334 205 A CB -1.374 17.510 19.000 -0.194 0.000 3.228 205 A HN 0.482 nan 8.150 nan 0.000 0.445 206 I N 2.043 122.596 120.570 -0.028 0.000 2.315 206 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 206 I C 2.324 178.437 176.117 -0.007 0.000 1.125 206 I CA 2.466 63.761 61.300 -0.009 0.000 1.392 206 I CB -1.125 36.874 38.000 -0.001 0.000 1.065 206 I HN 0.872 nan 8.210 nan 0.000 0.424 207 R N 1.328 121.821 120.500 -0.012 0.000 2.090 207 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 207 R C 2.357 178.656 176.300 -0.001 0.000 1.110 207 R CA 1.457 57.554 56.100 -0.004 0.000 0.973 207 R CB -0.363 29.938 30.300 0.002 0.000 0.869 207 R HN 0.335 nan 8.270 nan 0.000 0.440 208 A N 0.025 122.841 122.820 -0.008 0.000 1.898 208 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 208 A C 2.174 179.774 177.584 0.027 0.000 1.181 208 A CA 1.644 53.689 52.037 0.013 0.000 0.620 208 A CB -0.813 18.193 19.000 0.010 0.000 0.819 208 A HN 0.227 nan 8.150 nan 0.000 0.442 209 V N -1.067 118.864 119.914 0.028 0.000 2.237 209 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 209 V C 2.583 178.724 176.094 0.079 0.000 1.046 209 V CA 2.590 64.930 62.300 0.065 0.000 1.007 209 V CB -2.377 29.481 31.823 0.058 0.000 0.638 209 V HN 0.618 nan 8.190 nan 0.000 0.445 210 T N -0.588 113.990 114.554 0.040 0.000 2.759 210 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 210 T C 2.018 176.723 174.700 0.008 0.000 1.042 210 T CA 1.692 63.804 62.100 0.021 0.000 1.140 210 T CB -0.656 68.210 68.868 -0.004 0.000 0.864 210 T HN 0.275 nan 8.240 nan 0.000 0.455 211 L N 0.007 121.233 121.223 0.004 0.000 1.965 211 L HA -0.195 4.145 4.340 -0.000 0.000 0.226 211 L C 2.393 179.229 176.870 -0.056 0.000 1.083 211 L CA 2.288 57.111 54.840 -0.028 0.000 0.790 211 L CB -1.156 40.888 42.059 -0.025 0.000 0.898 211 L HN 0.317 nan 8.230 nan 0.000 0.439 212 Y N -0.615 119.612 120.300 -0.122 0.000 2.395 212 Y HA -0.119 4.431 4.550 -0.000 0.000 0.293 212 Y C 2.618 178.485 175.900 -0.055 0.000 1.123 212 Y CA 0.723 58.738 58.100 -0.142 0.000 1.227 212 Y CB 0.064 38.430 38.460 -0.157 0.000 1.012 212 Y HN 0.152 nan 8.280 nan 0.000 0.552 213 L N -1.066 120.256 121.223 0.166 0.000 2.013 213 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 213 L C 2.487 179.371 176.870 0.023 0.000 1.073 213 L CA 1.767 56.708 54.840 0.168 0.000 0.753 213 L CB -0.905 41.248 42.059 0.157 0.000 0.890 213 L HN 0.377 nan 8.230 nan 0.000 0.432 214 G N -1.601 107.168 108.800 -0.052 0.000 2.403 214 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 214 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 214 G C 1.699 176.498 174.900 -0.167 0.000 1.154 214 G CA 0.638 45.676 45.100 -0.104 0.000 0.784 214 G HN 0.506 nan 8.290 nan 0.000 0.538 215 A N 0.878 123.544 122.820 -0.257 0.000 1.873 215 A HA -0.071 4.248 4.320 -0.000 0.000 0.218 215 A C 2.746 180.109 177.584 -0.368 0.000 1.193 215 A CA 3.100 54.896 52.037 -0.403 0.000 0.629 215 A CB -1.066 17.463 19.000 -0.785 0.000 0.826 215 A HN 0.865 nan 8.150 nan 0.000 0.447 216 V N -1.939 117.755 119.914 -0.367 0.000 2.261 216 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 216 V C 2.679 178.661 176.094 -0.186 0.000 1.047 216 V CA 1.929 64.026 62.300 -0.338 0.000 1.015 216 V CB -1.920 29.550 31.823 -0.587 0.000 0.642 216 V HN 0.624 nan 8.190 nan 0.000 0.446 217 A N 1.199 123.972 122.820 -0.078 0.000 1.884 217 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 217 A C 2.563 180.088 177.584 -0.099 0.000 1.197 217 A CA 3.693 55.700 52.037 -0.049 0.000 0.637 217 A CB -1.440 17.491 19.000 -0.114 0.000 0.827 217 A HN 1.076 nan 8.150 nan 0.000 0.450 218 A N -0.566 122.178 122.820 -0.126 0.000 1.849 218 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 218 A C 2.368 179.883 177.584 -0.115 0.000 1.202 218 A CA 3.171 55.136 52.037 -0.120 0.000 0.629 218 A CB -1.809 17.112 19.000 -0.131 0.000 0.834 218 A HN 0.839 nan 8.150 nan 0.000 0.447 219 T N -1.114 113.357 114.554 -0.139 0.000 2.869 219 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 219 T C 1.629 176.260 174.700 -0.115 0.000 1.082 219 T CA 1.513 63.535 62.100 -0.130 0.000 1.123 219 T CB -0.690 68.082 68.868 -0.161 0.000 0.856 219 T HN 0.150 nan 8.240 nan 0.000 0.499 220 V N 2.711 122.561 119.914 -0.107 0.000 2.302 220 V HA -0.144 3.976 4.120 -0.000 0.000 0.243 220 V C 2.878 178.931 176.094 -0.069 0.000 1.036 220 V CA 1.810 64.061 62.300 -0.080 0.000 1.020 220 V CB -0.664 31.137 31.823 -0.036 0.000 0.657 220 V HN 0.570 nan 8.190 nan 0.000 0.453 221 R N 0.517 120.972 120.500 -0.074 0.000 2.081 221 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 221 R C 1.981 178.244 176.300 -0.062 0.000 1.131 221 R CA 1.792 57.850 56.100 -0.070 0.000 0.960 221 R CB -0.564 29.690 30.300 -0.077 0.000 0.856 221 R HN 0.360 nan 8.270 nan 0.000 0.436 222 E N 0.592 120.753 120.200 -0.066 0.000 2.274 222 E HA -0.041 4.308 4.350 -0.000 0.000 0.194 222 E C 2.045 178.612 176.600 -0.053 0.000 0.996 222 E CA 1.007 57.373 56.400 -0.058 0.000 0.840 222 E CB 0.015 29.678 29.700 -0.061 0.000 0.772 222 E HN 0.628 nan 8.360 nan 0.000 0.491 223 G N 2.355 111.118 108.800 -0.060 0.000 2.446 223 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 223 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 223 G C 1.076 175.951 174.900 -0.042 0.000 1.168 223 G CA 0.264 45.330 45.100 -0.056 0.000 0.771 223 G HN 0.227 nan 8.290 nan 0.000 0.551 224 R N 1.045 121.521 120.500 -0.040 0.000 4.154 224 R HA 0.397 4.737 4.340 -0.000 0.000 0.186 224 R C -0.064 176.219 176.300 -0.028 0.000 1.750 224 R CA 0.323 56.405 56.100 -0.031 0.000 1.431 224 R CB -0.695 29.588 30.300 -0.030 0.000 1.383 224 R HN 0.085 nan 8.270 nan 0.000 0.788 225 S N 0.000 115.684 115.700 -0.026 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 225 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517