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 3f5s_1_A DATA FIRST_RESID 5 DATA SEQUENCE QDLLNDRIIL VTGASDGIGR EAAMTYARYG ATVILLGRNE EKLRQVASHI DATA SEQUENCE NEETGRQPQW FILDLLTCTS ENCQQLAQRI VVNYPRLDGV LHNAGLLGDV DATA SEQUENCE CPMSEQNPQV WQDVMQINVN ATFMLTQALL PLLLKSDAGS LVFTSSSVGR DATA SEQUENCE QGRANWGAYA ASKFATEGMM QVLADEYQQR LRVNCINPGG TRTXXXXXXX DATA SEQUENCE XXXXPQKLKT PADIMPLYLW LMGDDSRRKT GMTFDAQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.961 176.000 -0.066 0.000 1.003 5 Q CA 0.000 55.722 55.803 -0.135 0.000 1.022 5 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 6 D N 0.288 120.721 120.400 0.054 0.000 2.593 6 D HA 0.161 4.801 4.640 -0.000 0.000 0.241 6 D C 0.898 177.264 176.300 0.110 0.000 1.257 6 D CA -0.343 53.698 54.000 0.067 0.000 0.828 6 D CB 0.395 41.214 40.800 0.031 0.000 1.049 6 D HN 0.348 nan 8.370 nan 0.000 0.490 7 L N 0.104 121.446 121.223 0.197 0.000 2.064 7 L HA -0.129 4.210 4.340 -0.000 0.000 0.216 7 L C 1.395 178.303 176.870 0.063 0.000 1.077 7 L CA 1.848 56.769 54.840 0.135 0.000 0.766 7 L CB -0.116 42.036 42.059 0.155 0.000 0.890 7 L HN 0.232 nan 8.230 nan 0.000 0.435 8 L N -0.720 120.558 121.223 0.091 0.000 2.910 8 L HA 0.207 4.547 4.340 -0.000 0.000 0.252 8 L C 0.120 177.003 176.870 0.021 0.000 1.195 8 L CA -0.604 54.247 54.840 0.018 0.000 1.003 8 L CB -0.401 41.659 42.059 0.002 0.000 1.328 8 L HN 0.123 nan 8.230 nan 0.000 0.540 9 N N 1.629 120.350 118.700 0.035 0.000 2.357 9 N HA -0.075 4.665 4.740 -0.000 0.000 0.257 9 N C 0.308 175.822 175.510 0.006 0.000 1.250 9 N CA 0.772 53.837 53.050 0.024 0.000 0.862 9 N CB 0.207 38.707 38.487 0.021 0.000 1.066 9 N HN 0.146 nan 8.380 nan 0.000 0.468 10 D N -0.094 120.312 120.400 0.010 0.000 2.945 10 D HA -0.189 4.451 4.640 -0.000 0.000 0.225 10 D C -0.660 175.633 176.300 -0.012 0.000 1.158 10 D CA 0.805 54.808 54.000 0.004 0.000 0.805 10 D CB -0.431 40.370 40.800 0.001 0.000 1.098 10 D HN 0.423 nan 8.370 nan 0.000 0.426 11 R N 0.296 120.781 120.500 -0.025 0.000 2.387 11 R HA 0.584 4.924 4.340 -0.000 0.000 0.314 11 R C 0.465 176.731 176.300 -0.056 0.000 0.958 11 R CA -0.662 55.402 56.100 -0.060 0.000 0.846 11 R CB 1.096 31.334 30.300 -0.103 0.000 1.147 11 R HN 0.127 nan 8.270 nan 0.000 0.447 12 I N 4.954 125.485 120.570 -0.065 0.000 2.312 12 I HA 0.389 4.558 4.170 -0.000 0.000 0.290 12 I C 0.120 176.155 176.117 -0.137 0.000 1.008 12 I CA -0.307 60.946 61.300 -0.077 0.000 1.226 12 I CB 0.773 38.739 38.000 -0.056 0.000 1.371 12 I HN 0.324 nan 8.210 nan 0.000 0.468 13 I N 7.171 127.661 120.570 -0.133 0.000 2.466 13 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 13 I C -0.602 175.458 176.117 -0.095 0.000 1.026 13 I CA -0.636 60.578 61.300 -0.143 0.000 1.078 13 I CB 2.375 40.260 38.000 -0.192 0.000 1.249 13 I HN 0.447 nan 8.210 nan 0.000 0.429 14 L N 7.634 128.782 121.223 -0.125 0.000 2.292 14 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 14 L C -1.021 175.819 176.870 -0.050 0.000 1.065 14 L CA -0.421 54.359 54.840 -0.101 0.000 0.806 14 L CB 1.247 43.206 42.059 -0.167 0.000 1.175 14 L HN 0.352 nan 8.230 nan 0.000 0.431 15 V N 3.722 123.644 119.914 0.013 0.000 2.444 15 V HA 0.388 4.508 4.120 -0.000 0.000 0.294 15 V C 0.322 176.436 176.094 0.033 0.000 1.022 15 V CA -0.484 61.840 62.300 0.040 0.000 0.850 15 V CB 1.765 33.638 31.823 0.084 0.000 0.992 15 V HN 0.887 nan 8.190 nan 0.000 0.426 16 T N 0.900 115.468 114.554 0.023 0.000 2.874 16 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 16 T C 1.067 175.811 174.700 0.073 0.000 0.994 16 T CA 0.349 62.487 62.100 0.063 0.000 1.015 16 T CB 1.431 70.360 68.868 0.102 0.000 1.028 16 T HN 1.978 nan 8.240 nan 0.000 0.523 17 G N 0.338 109.183 108.800 0.074 0.000 2.249 17 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.273 17 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.273 17 G C 0.857 175.777 174.900 0.032 0.000 1.036 17 G CA 0.171 45.306 45.100 0.058 0.000 0.824 17 G HN 1.526 nan 8.290 nan 0.000 0.504 18 A N -0.108 122.731 122.820 0.032 0.000 2.206 18 A HA 0.384 4.703 4.320 -0.000 0.000 0.211 18 A C 2.421 179.999 177.584 -0.009 0.000 1.158 18 A CA 2.018 54.064 52.037 0.015 0.000 0.761 18 A CB -0.285 18.739 19.000 0.040 0.000 0.801 18 A HN 1.684 nan 8.150 nan 0.000 0.473 19 S N -0.146 115.544 115.700 -0.017 0.000 2.528 19 S HA 0.077 4.547 4.470 -0.000 0.000 0.219 19 S C 0.330 174.908 174.600 -0.038 0.000 0.985 19 S CA 0.245 58.418 58.200 -0.045 0.000 0.914 19 S CB -0.239 62.922 63.200 -0.065 0.000 0.776 19 S HN 0.699 nan 8.310 nan 0.000 0.526 20 D N -1.890 118.496 120.400 -0.023 0.000 2.665 20 D HA 0.455 5.095 4.640 -0.000 0.000 0.287 20 D C 0.731 177.019 176.300 -0.021 0.000 1.266 20 D CA -0.246 53.742 54.000 -0.020 0.000 0.830 20 D CB 0.795 41.586 40.800 -0.015 0.000 1.356 20 D HN 0.320 nan 8.370 nan 0.000 0.437 21 G N 0.575 109.362 108.800 -0.022 0.000 2.634 21 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.309 21 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.309 21 G C 1.129 175.995 174.900 -0.056 0.000 1.265 21 G CA 0.849 45.932 45.100 -0.028 0.000 0.998 21 G HN 0.654 nan 8.290 nan 0.000 0.551 22 I N 1.839 122.373 120.570 -0.060 0.000 2.315 22 I HA -0.034 4.136 4.170 -0.000 0.000 0.248 22 I C 3.094 179.114 176.117 -0.161 0.000 1.117 22 I CA 1.678 62.898 61.300 -0.133 0.000 1.404 22 I CB -0.753 37.186 38.000 -0.102 0.000 1.071 22 I HN 0.617 nan 8.210 nan 0.000 0.419 23 G N 0.782 109.538 108.800 -0.074 0.000 2.440 23 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 23 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 23 G C 1.791 176.642 174.900 -0.081 0.000 1.154 23 G CA 0.723 45.788 45.100 -0.058 0.000 0.767 23 G HN 0.295 nan 8.290 nan 0.000 0.552 24 R N 0.330 120.791 120.500 -0.065 0.000 2.075 24 R HA -0.077 4.262 4.340 -0.000 0.000 0.232 24 R C 2.413 178.663 176.300 -0.083 0.000 1.126 24 R CA 1.790 57.858 56.100 -0.053 0.000 0.963 24 R CB -0.289 29.992 30.300 -0.032 0.000 0.858 24 R HN 0.348 nan 8.270 nan 0.000 0.435 25 E N 0.475 120.603 120.200 -0.121 0.000 2.077 25 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 25 E C 1.689 178.142 176.600 -0.246 0.000 0.989 25 E CA 1.705 58.013 56.400 -0.154 0.000 0.800 25 E CB -0.205 29.393 29.700 -0.169 0.000 0.746 25 E HN 0.447 nan 8.360 nan 0.000 0.452 26 A N 0.763 123.368 122.820 -0.359 0.000 1.902 26 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 26 A C 2.450 179.704 177.584 -0.549 0.000 1.181 26 A CA 2.083 53.758 52.037 -0.604 0.000 0.623 26 A CB -1.064 17.582 19.000 -0.591 0.000 0.818 26 A HN 0.380 nan 8.150 nan 0.000 0.443 27 A N -0.393 122.287 122.820 -0.233 0.000 1.883 27 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 27 A C 2.283 179.862 177.584 -0.008 0.000 1.186 27 A CA 1.929 53.934 52.037 -0.053 0.000 0.624 27 A CB -0.573 18.432 19.000 0.007 0.000 0.822 27 A HN 0.543 nan 8.150 nan 0.000 0.444 28 M N -1.021 118.560 119.600 -0.032 0.000 2.175 28 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 28 M C 2.230 178.559 176.300 0.047 0.000 1.063 28 M CA 1.880 57.192 55.300 0.020 0.000 1.119 28 M CB -0.753 31.856 32.600 0.014 0.000 1.377 28 M HN 0.428 nan 8.290 nan 0.000 0.415 29 T N -0.214 114.333 114.554 -0.013 0.000 2.737 29 T HA -0.137 4.212 4.350 -0.000 0.000 0.265 29 T C 1.596 176.455 174.700 0.264 0.000 1.038 29 T CA 1.241 63.393 62.100 0.086 0.000 1.144 29 T CB -0.344 68.484 68.868 -0.067 0.000 0.866 29 T HN 0.228 nan 8.240 nan 0.000 0.434 30 Y N 1.630 121.987 120.300 0.096 0.000 2.165 30 Y HA 0.025 4.575 4.550 0.000 0.000 0.286 30 Y C 2.754 178.731 175.900 0.128 0.000 1.155 30 Y CA 0.045 58.203 58.100 0.095 0.000 1.164 30 Y CB -1.355 37.131 38.460 0.043 0.000 0.978 30 Y HN 0.213 nan 8.280 nan 0.000 0.513 31 A N 0.144 123.122 122.820 0.263 0.000 1.930 31 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 31 A C 2.372 180.044 177.584 0.147 0.000 1.175 31 A CA 1.375 53.515 52.037 0.172 0.000 0.627 31 A CB -0.552 18.523 19.000 0.126 0.000 0.815 31 A HN 0.374 nan 8.150 nan 0.000 0.443 32 R N -1.976 118.619 120.500 0.158 0.000 2.120 32 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 32 R C 0.805 177.107 176.300 0.002 0.000 1.123 32 R CA 1.374 57.514 56.100 0.068 0.000 0.975 32 R CB -0.310 30.024 30.300 0.056 0.000 0.866 32 R HN 0.657 nan 8.270 nan 0.000 0.446 33 Y N -0.605 119.743 120.300 0.079 0.000 2.495 33 Y HA 0.177 4.727 4.550 -0.001 0.000 0.293 33 Y C 1.441 177.370 175.900 0.048 0.000 1.186 33 Y CA 0.554 58.695 58.100 0.068 0.000 1.266 33 Y CB 0.734 39.249 38.460 0.092 0.000 1.101 33 Y HN 0.278 nan 8.280 nan 0.000 0.517 34 G N -0.721 108.161 108.800 0.136 0.000 2.179 34 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 34 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 34 G C 0.460 175.405 174.900 0.076 0.000 0.990 34 G CA -0.244 44.905 45.100 0.082 0.000 0.646 34 G HN 0.581 nan 8.290 nan 0.000 0.517 35 A N 0.245 123.122 122.820 0.096 0.000 2.386 35 A HA 0.636 4.956 4.320 -0.000 0.000 0.248 35 A C 0.701 178.326 177.584 0.068 0.000 1.082 35 A CA 1.153 53.223 52.037 0.055 0.000 0.789 35 A CB 0.331 19.350 19.000 0.031 0.000 1.025 35 A HN 0.734 nan 8.150 nan 0.000 0.490 36 T N 2.160 116.745 114.554 0.052 0.000 2.723 36 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 36 T C -0.079 174.653 174.700 0.053 0.000 0.925 36 T CA -0.063 62.084 62.100 0.079 0.000 1.030 36 T CB 0.103 69.038 68.868 0.112 0.000 0.905 36 T HN 0.397 nan 8.240 nan 0.000 0.502 37 V N 5.615 125.577 119.914 0.080 0.000 2.532 37 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 37 V C 0.133 176.261 176.094 0.058 0.000 1.041 37 V CA -0.823 61.520 62.300 0.071 0.000 0.926 37 V CB 1.606 33.503 31.823 0.124 0.000 0.992 37 V HN 0.756 nan 8.190 nan 0.000 0.457 38 I N 5.078 125.658 120.570 0.017 0.000 2.389 38 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 38 I C -0.673 175.521 176.117 0.128 0.000 0.999 38 I CA -0.377 60.963 61.300 0.066 0.000 1.129 38 I CB 1.595 39.552 38.000 -0.073 0.000 1.288 38 I HN 0.331 nan 8.210 nan 0.000 0.444 39 L N 7.032 128.376 121.223 0.203 0.000 2.275 39 L HA 0.551 4.891 4.340 -0.000 0.000 0.288 39 L C -0.548 176.471 176.870 0.248 0.000 1.046 39 L CA -0.451 54.502 54.840 0.188 0.000 0.805 39 L CB 1.497 43.667 42.059 0.185 0.000 1.193 39 L HN 0.475 nan 8.230 nan 0.000 0.426 40 L N 2.687 124.016 121.223 0.175 0.000 2.346 40 L HA 0.957 5.297 4.340 -0.000 0.000 0.276 40 L C -0.052 176.895 176.870 0.128 0.000 1.006 40 L CA 0.016 54.968 54.840 0.186 0.000 0.817 40 L CB 1.776 43.913 42.059 0.130 0.000 1.272 40 L HN 0.725 nan 8.230 nan 0.000 0.421 41 G N 2.978 111.854 108.800 0.128 0.000 2.495 41 G HA2 0.207 4.166 3.960 -0.000 0.000 0.294 41 G HA3 0.207 4.166 3.960 -0.000 0.000 0.294 41 G C -0.408 174.529 174.900 0.062 0.000 1.397 41 G CA -0.384 44.758 45.100 0.070 0.000 0.790 41 G HN 0.727 nan 8.290 nan 0.000 0.486 42 R N -0.877 119.641 120.500 0.031 0.000 2.223 42 R HA 0.153 4.493 4.340 -0.000 0.000 0.198 42 R C 0.203 176.497 176.300 -0.011 0.000 0.984 42 R CA 0.221 56.337 56.100 0.026 0.000 1.018 42 R CB 0.211 30.526 30.300 0.026 0.000 0.945 42 R HN 0.264 nan 8.270 nan 0.000 0.479 43 N N 1.804 120.469 118.700 -0.057 0.000 2.511 43 N HA 0.020 4.760 4.740 -0.000 0.000 0.249 43 N C -0.077 175.300 175.510 -0.223 0.000 0.971 43 N CA -0.125 52.861 53.050 -0.106 0.000 0.938 43 N CB 1.723 40.156 38.487 -0.090 0.000 1.131 43 N HN 0.219 nan 8.380 nan 0.000 0.505 44 E N 2.435 122.476 120.200 -0.265 0.000 2.085 44 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 44 E C 1.033 177.307 176.600 -0.544 0.000 0.994 44 E CA 1.092 57.169 56.400 -0.540 0.000 0.801 44 E CB 0.223 29.706 29.700 -0.362 0.000 0.743 44 E HN 0.758 nan 8.360 nan 0.000 0.453 45 E N 0.787 120.804 120.200 -0.305 0.000 2.058 45 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 45 E C 1.943 178.383 176.600 -0.268 0.000 0.997 45 E CA 1.336 57.591 56.400 -0.243 0.000 0.801 45 E CB 0.031 29.644 29.700 -0.145 0.000 0.746 45 E HN 0.128 nan 8.360 nan 0.000 0.450 46 K N 0.086 120.342 120.400 -0.240 0.000 2.097 46 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 46 K C 2.377 178.813 176.600 -0.274 0.000 1.050 46 K CA 1.038 57.199 56.287 -0.210 0.000 0.938 46 K CB -0.068 32.346 32.500 -0.144 0.000 0.718 46 K HN 0.195 nan 8.250 nan 0.000 0.442 47 L N 0.481 121.472 121.223 -0.386 0.000 2.056 47 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 47 L C 2.498 179.043 176.870 -0.542 0.000 1.078 47 L CA 1.229 55.798 54.840 -0.451 0.000 0.749 47 L CB -0.355 41.348 42.059 -0.594 0.000 0.901 47 L HN 0.127 nan 8.230 nan 0.000 0.433 48 R N -0.376 119.694 120.500 -0.717 0.000 2.091 48 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 48 R C 2.325 178.479 176.300 -0.242 0.000 1.136 48 R CA 1.768 57.628 56.100 -0.400 0.000 0.959 48 R CB -0.394 29.729 30.300 -0.295 0.000 0.856 48 R HN 0.449 nan 8.270 nan 0.000 0.437 49 Q N 0.627 120.255 119.800 -0.287 0.000 2.030 49 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 49 Q C 2.080 177.784 176.000 -0.495 0.000 0.986 49 Q CA 1.932 57.512 55.803 -0.372 0.000 0.843 49 Q CB 0.058 28.599 28.738 -0.328 0.000 0.904 49 Q HN 0.193 nan 8.270 nan 0.000 0.420 50 V N 1.092 120.821 119.914 -0.309 0.000 2.343 50 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 50 V C 2.426 178.468 176.094 -0.088 0.000 1.051 50 V CA 1.823 64.016 62.300 -0.179 0.000 1.036 50 V CB -1.185 30.587 31.823 -0.085 0.000 0.654 50 V HN 0.527 nan 8.190 nan 0.000 0.451 51 A N -0.711 122.078 122.820 -0.052 0.000 1.940 51 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 51 A C 2.558 180.161 177.584 0.031 0.000 1.176 51 A CA 2.315 54.381 52.037 0.047 0.000 0.631 51 A CB -0.770 18.329 19.000 0.165 0.000 0.814 51 A HN 0.486 nan 8.150 nan 0.000 0.446 52 S N -1.143 114.535 115.700 -0.037 0.000 2.368 52 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 52 S C 1.825 176.481 174.600 0.093 0.000 1.029 52 S CA 1.541 59.741 58.200 -0.000 0.000 0.988 52 S CB -0.571 62.598 63.200 -0.051 0.000 0.838 52 S HN 0.795 nan 8.310 nan 0.000 0.462 53 H N 0.200 119.277 119.070 0.011 0.000 2.353 53 H HA 0.012 4.568 4.556 0.000 0.000 0.300 53 H C 2.154 177.491 175.328 0.014 0.000 1.090 53 H CA 1.553 57.605 56.048 0.007 0.000 1.327 53 H CB -0.115 29.645 29.762 -0.003 0.000 1.383 53 H HN 0.355 nan 8.280 nan 0.000 0.508 54 I N 0.866 121.526 120.570 0.150 0.000 2.208 54 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 54 I C 2.398 178.565 176.117 0.082 0.000 1.097 54 I CA 1.256 62.616 61.300 0.100 0.000 1.363 54 I CB -0.218 37.835 38.000 0.088 0.000 1.051 54 I HN 0.291 nan 8.210 nan 0.000 0.413 55 N N 1.076 119.823 118.700 0.080 0.000 2.120 55 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 55 N C 1.732 177.275 175.510 0.055 0.000 1.024 55 N CA 1.530 54.618 53.050 0.063 0.000 0.852 55 N CB -0.033 38.489 38.487 0.059 0.000 1.003 55 N HN 0.307 nan 8.380 nan 0.000 0.424 56 E N -0.117 120.123 120.200 0.067 0.000 2.118 56 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 56 E C 1.433 178.051 176.600 0.030 0.000 0.992 56 E CA 1.034 57.463 56.400 0.049 0.000 0.804 56 E CB -0.083 29.651 29.700 0.057 0.000 0.741 56 E HN 0.579 nan 8.360 nan 0.000 0.458 57 E N -0.675 119.546 120.200 0.035 0.000 2.385 57 E HA -0.048 4.301 4.350 -0.000 0.000 0.194 57 E C 1.578 178.189 176.600 0.017 0.000 1.013 57 E CA 1.258 57.669 56.400 0.019 0.000 0.866 57 E CB 0.450 30.163 29.700 0.022 0.000 0.832 57 E HN 0.288 nan 8.360 nan 0.000 0.500 58 T N -5.189 109.382 114.554 0.028 0.000 2.993 58 T HA 0.270 4.620 4.350 -0.000 0.000 0.260 58 T C 1.513 176.228 174.700 0.024 0.000 0.939 58 T CA 0.449 62.563 62.100 0.025 0.000 0.886 58 T CB 0.930 69.822 68.868 0.039 0.000 1.209 58 T HN 0.153 nan 8.240 nan 0.000 0.518 59 G N 1.994 110.810 108.800 0.027 0.000 2.184 59 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.264 59 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.264 59 G C 0.071 174.988 174.900 0.028 0.000 0.975 59 G CA 0.394 45.508 45.100 0.024 0.000 0.642 59 G HN 0.885 nan 8.290 nan 0.000 0.536 60 R N 0.258 120.781 120.500 0.038 0.000 2.437 60 R HA 0.582 4.922 4.340 -0.000 0.000 0.310 60 R C -0.299 176.034 176.300 0.055 0.000 0.955 60 R CA -0.711 55.415 56.100 0.044 0.000 0.851 60 R CB 0.871 31.201 30.300 0.050 0.000 1.161 60 R HN 0.202 nan 8.270 nan 0.000 0.446 61 Q N 5.944 125.776 119.800 0.053 0.000 2.331 61 Q HA 0.366 4.706 4.340 -0.000 0.000 0.257 61 Q C -2.213 173.834 176.000 0.077 0.000 0.957 61 Q CA -1.773 54.067 55.803 0.062 0.000 0.923 61 Q CB 1.401 30.167 28.738 0.047 0.000 1.212 61 Q HN 0.365 nan 8.270 nan 0.000 0.443 62 P HA 0.062 nan 4.420 nan 0.000 0.275 62 P C -0.933 176.434 177.300 0.111 0.000 1.228 62 P CA -0.136 63.037 63.100 0.122 0.000 0.786 62 P CB 0.867 32.645 31.700 0.129 0.000 0.927 63 Q N 1.406 121.264 119.800 0.097 0.000 2.312 63 Q HA 0.363 4.703 4.340 -0.000 0.000 0.236 63 Q C -0.394 175.584 176.000 -0.037 0.000 0.965 63 Q CA -0.190 55.559 55.803 -0.089 0.000 0.894 63 Q CB 1.149 29.829 28.738 -0.095 0.000 1.225 63 Q HN 0.574 nan 8.270 nan 0.000 0.478 64 W N 0.710 121.841 121.300 -0.281 0.000 2.864 64 W HA 0.685 5.346 4.660 0.002 0.000 0.343 64 W C -1.893 174.328 176.519 -0.495 0.000 1.109 64 W CA -0.996 56.225 57.345 -0.207 0.000 1.192 64 W CB 0.526 29.926 29.460 -0.100 0.000 1.426 64 W HN 0.475 nan 8.180 nan 0.000 0.529 65 F N 2.098 122.246 119.950 0.330 0.000 2.565 65 F HA 0.435 4.962 4.527 0.000 0.000 0.313 65 F C 0.084 176.058 175.800 0.290 0.000 1.091 65 F CA -1.301 56.836 58.000 0.227 0.000 0.915 65 F CB 1.687 40.739 39.000 0.087 0.000 1.208 65 F HN -0.081 nan 8.300 nan 0.000 0.453 66 I N 3.841 124.671 120.570 0.432 0.000 2.371 66 I HA 0.400 4.569 4.170 -0.000 0.000 0.290 66 I C -0.638 175.604 176.117 0.208 0.000 1.028 66 I CA -0.518 60.953 61.300 0.286 0.000 1.345 66 I CB 0.903 39.052 38.000 0.249 0.000 1.407 66 I HN 0.435 nan 8.210 nan 0.000 0.501 67 L N 6.546 127.861 121.223 0.154 0.000 2.543 67 L HA 0.458 4.798 4.340 -0.000 0.000 0.265 67 L C -1.130 175.794 176.870 0.089 0.000 0.945 67 L CA -0.237 54.670 54.840 0.111 0.000 0.869 67 L CB 1.931 44.050 42.059 0.101 0.000 1.294 67 L HN 0.449 nan 8.230 nan 0.000 0.405 68 D N 4.143 124.587 120.400 0.073 0.000 2.392 68 D HA 0.260 4.899 4.640 -0.000 0.000 0.228 68 D C 0.706 177.042 176.300 0.060 0.000 1.074 68 D CA -0.255 53.782 54.000 0.062 0.000 0.838 68 D CB 1.473 42.304 40.800 0.052 0.000 1.067 68 D HN 0.546 nan 8.370 nan 0.000 0.511 69 L N 3.842 125.104 121.223 0.064 0.000 2.362 69 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 69 L C 2.128 179.033 176.870 0.058 0.000 1.134 69 L CA 0.574 55.453 54.840 0.065 0.000 0.807 69 L CB -0.463 41.641 42.059 0.075 0.000 0.927 69 L HN 0.473 nan 8.230 nan 0.000 0.447 70 L N -0.815 120.441 121.223 0.054 0.000 2.141 70 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 70 L C 2.211 179.110 176.870 0.049 0.000 1.094 70 L CA 2.251 57.121 54.840 0.051 0.000 0.763 70 L CB -0.557 41.530 42.059 0.046 0.000 0.908 70 L HN 0.480 nan 8.230 nan 0.000 0.437 71 T N -4.491 110.092 114.554 0.048 0.000 2.959 71 T HA 0.132 4.482 4.350 -0.000 0.000 0.254 71 T C 0.896 175.622 174.700 0.044 0.000 1.003 71 T CA 0.122 62.248 62.100 0.045 0.000 0.950 71 T CB -1.370 67.522 68.868 0.041 0.000 1.090 71 T HN 0.409 nan 8.240 nan 0.000 0.503 72 C N 4.009 123.336 119.300 0.046 0.000 2.676 72 C HA 0.683 5.143 4.460 -0.000 0.000 0.416 72 C C 1.132 176.144 174.990 0.037 0.000 1.299 72 C CA -0.407 58.636 59.018 0.041 0.000 2.048 72 C CB -0.278 27.486 27.740 0.041 0.000 2.713 72 C HN 0.643 nan 8.230 nan 0.000 0.624 73 T N -0.328 114.244 114.554 0.030 0.000 2.923 73 T HA 0.356 4.705 4.350 -0.000 0.000 0.281 73 T C 1.037 175.743 174.700 0.011 0.000 0.995 73 T CA 0.192 62.309 62.100 0.027 0.000 0.985 73 T CB 1.263 70.147 68.868 0.027 0.000 1.114 73 T HN 0.959 nan 8.240 nan 0.000 0.548 74 S N -0.320 115.384 115.700 0.006 0.000 2.370 74 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 74 S C 1.906 176.496 174.600 -0.017 0.000 1.033 74 S CA 1.972 60.159 58.200 -0.021 0.000 1.011 74 S CB -0.804 62.386 63.200 -0.017 0.000 0.852 74 S HN 0.861 nan 8.310 nan 0.000 0.457 75 E N 1.502 121.702 120.200 0.000 0.000 2.110 75 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 75 E C 1.658 178.259 176.600 0.001 0.000 0.988 75 E CA 1.937 58.338 56.400 0.001 0.000 0.804 75 E CB -0.708 28.998 29.700 0.010 0.000 0.745 75 E HN 0.769 nan 8.360 nan 0.000 0.458 76 N N -0.954 117.751 118.700 0.008 0.000 2.104 76 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 76 N C 1.738 177.248 175.510 0.001 0.000 1.024 76 N CA 1.381 54.440 53.050 0.014 0.000 0.853 76 N CB -0.250 38.252 38.487 0.025 0.000 1.008 76 N HN 0.235 nan 8.380 nan 0.000 0.424 77 C N 0.848 120.141 119.300 -0.013 0.000 2.440 77 C HA -0.008 4.452 4.460 -0.000 0.000 0.278 77 C C 2.618 177.580 174.990 -0.046 0.000 1.295 77 C CA 0.335 59.335 59.018 -0.032 0.000 1.738 77 C CB -0.726 26.983 27.740 -0.051 0.000 1.987 77 C HN 0.474 nan 8.230 nan 0.000 0.492 78 Q N 0.780 120.556 119.800 -0.040 0.000 2.084 78 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 78 Q C 2.045 178.024 176.000 -0.035 0.000 0.978 78 Q CA 1.521 57.301 55.803 -0.039 0.000 0.844 78 Q CB -0.614 28.108 28.738 -0.027 0.000 0.898 78 Q HN 0.738 nan 8.270 nan 0.000 0.426 79 Q N 0.162 119.949 119.800 -0.021 0.000 2.119 79 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 79 Q C 2.156 178.139 176.000 -0.028 0.000 0.972 79 Q CA 0.841 56.636 55.803 -0.013 0.000 0.847 79 Q CB -0.184 28.559 28.738 0.007 0.000 0.903 79 Q HN 0.215 nan 8.270 nan 0.000 0.433 80 L N 0.733 121.931 121.223 -0.042 0.000 2.017 80 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 80 L C 2.172 178.931 176.870 -0.185 0.000 1.073 80 L CA 2.150 56.931 54.840 -0.098 0.000 0.745 80 L CB -0.750 41.260 42.059 -0.082 0.000 0.894 80 L HN 0.111 nan 8.230 nan 0.000 0.432 81 A N -1.061 121.677 122.820 -0.136 0.000 1.933 81 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 81 A C 2.187 179.704 177.584 -0.110 0.000 1.175 81 A CA 1.814 53.767 52.037 -0.141 0.000 0.628 81 A CB -0.609 18.331 19.000 -0.100 0.000 0.814 81 A HN 0.692 nan 8.150 nan 0.000 0.444 82 Q N -0.640 119.116 119.800 -0.072 0.000 2.084 82 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 82 Q C 2.317 178.294 176.000 -0.038 0.000 0.978 82 Q CA 1.568 57.346 55.803 -0.043 0.000 0.844 82 Q CB -0.194 28.531 28.738 -0.022 0.000 0.898 82 Q HN 0.626 nan 8.270 nan 0.000 0.426 83 R N 0.180 120.648 120.500 -0.053 0.000 2.092 83 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 83 R C 2.223 178.501 176.300 -0.037 0.000 1.119 83 R CA 1.068 57.167 56.100 -0.002 0.000 0.970 83 R CB -0.278 30.072 30.300 0.084 0.000 0.864 83 R HN 0.304 nan 8.270 nan 0.000 0.440 84 I N 0.321 120.755 120.570 -0.226 0.000 2.252 84 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 84 I C 2.258 178.420 176.117 0.075 0.000 1.102 84 I CA 1.031 62.254 61.300 -0.128 0.000 1.385 84 I CB -0.261 37.557 38.000 -0.303 0.000 1.064 84 I HN -0.055 nan 8.210 nan 0.000 0.414 85 V N 0.616 120.530 119.914 0.001 0.000 2.469 85 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 85 V C 2.440 178.547 176.094 0.021 0.000 1.064 85 V CA 1.490 63.801 62.300 0.018 0.000 1.066 85 V CB -0.423 31.395 31.823 -0.009 0.000 0.667 85 V HN 0.267 nan 8.190 nan 0.000 0.461 86 V N 0.423 120.348 119.914 0.017 0.000 2.490 86 V HA -0.200 3.919 4.120 -0.000 0.000 0.250 86 V C 1.999 178.071 176.094 -0.038 0.000 1.061 86 V CA 2.024 64.323 62.300 -0.001 0.000 1.064 86 V CB -0.599 31.230 31.823 0.010 0.000 0.670 86 V HN 0.630 nan 8.190 nan 0.000 0.461 87 N N -2.081 116.594 118.700 -0.041 0.000 2.368 87 N HA 0.109 4.849 4.740 -0.000 0.000 0.178 87 N C -0.384 174.785 175.510 -0.568 0.000 1.076 87 N CA 0.338 53.217 53.050 -0.285 0.000 0.889 87 N CB 0.866 39.193 38.487 -0.267 0.000 1.040 87 N HN 0.455 nan 8.380 nan 0.000 0.463 88 Y N -0.235 120.065 120.300 -0.000 0.000 2.492 88 Y HA 0.347 4.897 4.550 -0.001 0.000 0.346 88 Y C -1.813 174.073 175.900 -0.025 0.000 0.997 88 Y CA -1.654 56.440 58.100 -0.011 0.000 1.025 88 Y CB 2.129 40.581 38.460 -0.014 0.000 1.263 88 Y HN -0.153 nan 8.280 nan 0.000 0.454 89 P HA 0.060 nan 4.420 nan 0.000 0.240 89 P C -0.548 176.775 177.300 0.039 0.000 1.190 89 P CA 0.798 63.929 63.100 0.052 0.000 0.781 89 P CB 1.033 32.752 31.700 0.032 0.000 0.931 90 R N -1.685 118.844 120.500 0.049 0.000 2.741 90 R HA 0.554 4.894 4.340 -0.000 0.000 0.276 90 R C -1.833 174.448 176.300 -0.032 0.000 1.028 90 R CA -0.982 55.116 56.100 -0.002 0.000 0.865 90 R CB 0.295 30.587 30.300 -0.014 0.000 1.268 90 R HN -0.182 nan 8.270 nan 0.000 0.475 91 L N 1.305 122.482 121.223 -0.078 0.000 2.356 91 L HA 0.379 4.719 4.340 -0.000 0.000 0.277 91 L C -0.020 176.779 176.870 -0.118 0.000 0.996 91 L CA -0.773 53.995 54.840 -0.122 0.000 0.822 91 L CB 2.094 44.059 42.059 -0.158 0.000 1.256 91 L HN 0.729 nan 8.230 nan 0.000 0.413 92 D N 2.137 122.463 120.400 -0.123 0.000 2.289 92 D HA 0.099 4.739 4.640 -0.000 0.000 0.207 92 D C 0.741 176.943 176.300 -0.163 0.000 0.966 92 D CA 0.573 54.496 54.000 -0.129 0.000 0.868 92 D CB 1.004 41.733 40.800 -0.119 0.000 0.943 92 D HN 0.656 nan 8.370 nan 0.000 0.514 93 G N -0.130 108.560 108.800 -0.183 0.000 2.706 93 G HA2 0.486 4.446 3.960 -0.000 0.000 0.297 93 G HA3 0.486 4.446 3.960 -0.000 0.000 0.297 93 G C -1.503 173.271 174.900 -0.209 0.000 1.403 93 G CA -0.350 44.626 45.100 -0.206 0.000 0.954 93 G HN -0.068 nan 8.290 nan 0.000 0.500 94 V N 1.817 121.588 119.914 -0.239 0.000 2.525 94 V HA 0.537 4.657 4.120 -0.000 0.000 0.299 94 V C -0.902 174.997 176.094 -0.324 0.000 1.034 94 V CA -0.749 61.367 62.300 -0.306 0.000 0.863 94 V CB 1.616 33.196 31.823 -0.406 0.000 0.999 94 V HN 0.731 nan 8.190 nan 0.000 0.423 95 L N 5.135 126.222 121.223 -0.227 0.000 2.294 95 L HA 0.563 4.903 4.340 -0.000 0.000 0.283 95 L C -0.269 176.515 176.870 -0.144 0.000 1.015 95 L CA 0.003 54.779 54.840 -0.107 0.000 0.831 95 L CB 0.852 42.994 42.059 0.138 0.000 1.217 95 L HN 0.579 nan 8.230 nan 0.000 0.420 96 H N 5.442 124.474 119.070 -0.062 0.000 2.969 96 H HA 0.300 4.855 4.556 -0.001 0.000 0.269 96 H C 0.008 175.388 175.328 0.087 0.000 1.223 96 H CA -0.031 56.017 56.048 -0.001 0.000 1.400 96 H CB 0.678 30.428 29.762 -0.019 0.000 1.500 96 H HN 0.671 nan 8.280 nan 0.000 0.486 97 N N 1.786 120.603 118.700 0.195 0.000 2.432 97 N HA 0.001 4.741 4.740 -0.000 0.000 0.174 97 N C 0.868 176.479 175.510 0.168 0.000 1.037 97 N CA 0.013 53.172 53.050 0.182 0.000 0.892 97 N CB 0.535 39.099 38.487 0.128 0.000 1.049 97 N HN 0.476 nan 8.380 nan 0.000 0.442 98 A N 0.892 123.807 122.820 0.159 0.000 2.561 98 A HA 0.471 4.790 4.320 -0.000 0.000 0.234 98 A C 0.771 178.444 177.584 0.148 0.000 1.055 98 A CA 0.797 52.916 52.037 0.136 0.000 0.756 98 A CB -0.115 18.963 19.000 0.131 0.000 0.986 98 A HN 0.310 nan 8.150 nan 0.000 0.505 99 G N -0.307 108.575 108.800 0.136 0.000 2.523 99 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 99 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 99 G C -1.860 173.126 174.900 0.143 0.000 1.450 99 G CA -0.558 44.639 45.100 0.162 0.000 0.790 99 G HN 1.347 nan 8.290 nan 0.000 0.496 100 L N 0.659 121.980 121.223 0.163 0.000 2.385 100 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 100 L C 0.766 177.733 176.870 0.162 0.000 0.990 100 L CA -0.813 54.099 54.840 0.119 0.000 0.821 100 L CB 1.900 44.009 42.059 0.082 0.000 1.279 100 L HN 0.633 nan 8.230 nan 0.000 0.412 101 L N 4.783 126.011 121.223 0.007 0.000 2.068 101 L HA 0.503 4.843 4.340 -0.000 0.000 0.204 101 L C 1.175 178.017 176.870 -0.046 0.000 1.076 101 L CA 1.733 56.467 54.840 -0.177 0.000 0.753 101 L CB -0.795 41.098 42.059 -0.276 0.000 0.910 101 L HN 0.970 nan 8.230 nan 0.000 0.439 102 G N -0.556 108.227 108.800 -0.029 0.000 2.562 102 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.250 102 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.250 102 G C -0.722 174.143 174.900 -0.059 0.000 1.269 102 G CA 0.038 45.130 45.100 -0.013 0.000 0.919 102 G HN 0.394 nan 8.290 nan 0.000 0.574 103 D N 0.126 120.507 120.400 -0.031 0.000 2.308 103 D HA 0.477 5.116 4.640 -0.000 0.000 0.251 103 D C 0.287 176.502 176.300 -0.142 0.000 1.127 103 D CA 0.030 53.995 54.000 -0.059 0.000 0.876 103 D CB 1.587 42.391 40.800 0.006 0.000 1.176 103 D HN 0.444 nan 8.370 nan 0.000 0.446 104 V N 3.510 123.286 119.914 -0.229 0.000 2.275 104 V HA 0.405 4.525 4.120 -0.000 0.000 0.272 104 V C 0.073 176.023 176.094 -0.240 0.000 1.028 104 V CA -0.396 61.674 62.300 -0.383 0.000 0.810 104 V CB -0.015 31.434 31.823 -0.623 0.000 1.043 104 V HN 0.862 nan 8.190 nan 0.000 0.453 105 C N 3.568 122.772 119.300 -0.160 0.000 3.176 105 C HA 0.620 5.080 4.460 -0.000 0.000 0.343 105 C C -3.294 171.681 174.990 -0.025 0.000 1.332 105 C CA -1.520 57.451 59.018 -0.079 0.000 1.200 105 C CB 1.461 29.170 27.740 -0.051 0.000 1.440 105 C HN 0.507 nan 8.230 nan 0.000 0.458 106 P HA 0.184 nan 4.420 nan 0.000 0.270 106 P C 1.203 178.525 177.300 0.038 0.000 1.223 106 P CA -0.046 63.067 63.100 0.022 0.000 0.785 106 P CB 0.408 32.116 31.700 0.013 0.000 0.923 107 M N 1.189 120.821 119.600 0.054 0.000 2.144 107 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 107 M C 1.802 178.104 176.300 0.005 0.000 1.067 107 M CA 2.225 57.556 55.300 0.051 0.000 1.095 107 M CB -1.854 30.770 32.600 0.041 0.000 1.365 107 M HN 0.434 nan 8.290 nan 0.000 0.406 108 S N -0.315 115.384 115.700 -0.002 0.000 2.469 108 S HA -0.093 4.377 4.470 -0.000 0.000 0.238 108 S C 1.382 175.975 174.600 -0.012 0.000 0.998 108 S CA 0.903 59.093 58.200 -0.016 0.000 0.957 108 S CB -0.194 62.999 63.200 -0.012 0.000 0.764 108 S HN 0.437 nan 8.310 nan 0.000 0.514 109 E N 0.526 120.727 120.200 0.001 0.000 2.473 109 E HA 0.196 4.546 4.350 -0.000 0.000 0.204 109 E C 0.087 176.698 176.600 0.018 0.000 0.994 109 E CA 0.009 56.410 56.400 0.003 0.000 0.945 109 E CB -0.161 29.538 29.700 -0.000 0.000 0.990 109 E HN 0.567 nan 8.360 nan 0.000 0.493 110 Q N 1.932 121.756 119.800 0.040 0.000 2.283 110 Q HA -0.017 4.323 4.340 -0.000 0.000 0.301 110 Q C 0.405 176.448 176.000 0.071 0.000 1.063 110 Q CA 0.261 56.119 55.803 0.092 0.000 0.952 110 Q CB 0.332 29.183 28.738 0.188 0.000 1.166 110 Q HN 0.084 nan 8.270 nan 0.000 0.381 111 N N 4.782 123.533 118.700 0.086 0.000 2.442 111 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 111 N C -1.820 173.757 175.510 0.112 0.000 1.138 111 N CA -1.484 51.608 53.050 0.070 0.000 0.956 111 N CB 1.043 39.566 38.487 0.060 0.000 1.067 111 N HN 0.231 nan 8.380 nan 0.000 0.474 112 P HA -0.133 nan 4.420 nan 0.000 0.223 112 P C 1.054 178.436 177.300 0.137 0.000 1.151 112 P CA 0.869 64.010 63.100 0.068 0.000 0.787 112 P CB 0.415 32.102 31.700 -0.021 0.000 0.788 113 Q N 0.613 120.475 119.800 0.103 0.000 2.083 113 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 113 Q C 1.936 178.011 176.000 0.124 0.000 0.969 113 Q CA 1.350 57.213 55.803 0.100 0.000 0.838 113 Q CB -0.542 28.235 28.738 0.064 0.000 0.900 113 Q HN 0.055 nan 8.270 nan 0.000 0.436 114 V N 0.838 120.827 119.914 0.126 0.000 2.358 114 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 114 V C 2.165 178.355 176.094 0.160 0.000 1.047 114 V CA 1.760 64.129 62.300 0.115 0.000 1.035 114 V CB -0.996 30.880 31.823 0.089 0.000 0.658 114 V HN 0.533 nan 8.190 nan 0.000 0.452 115 W N 1.299 122.617 121.300 0.030 0.000 2.333 115 W HA -0.249 4.411 4.660 -0.001 0.000 0.316 115 W C 2.304 178.847 176.519 0.040 0.000 1.215 115 W CA 2.278 59.646 57.345 0.038 0.000 1.278 115 W CB -0.501 28.975 29.460 0.026 0.000 1.154 115 W HN 0.347 nan 8.180 nan 0.000 0.486 116 Q N -0.208 119.815 119.800 0.372 0.000 2.124 116 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 116 Q C 1.685 177.751 176.000 0.111 0.000 0.977 116 Q CA 1.890 57.841 55.803 0.246 0.000 0.850 116 Q CB -0.394 28.465 28.738 0.202 0.000 0.901 116 Q HN 0.176 nan 8.270 nan 0.000 0.429 117 D N -0.078 120.376 120.400 0.090 0.000 2.144 117 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 117 D C 1.961 178.279 176.300 0.030 0.000 0.978 117 D CA 0.691 54.726 54.000 0.058 0.000 0.833 117 D CB -0.075 40.760 40.800 0.058 0.000 0.961 117 D HN 0.025 nan 8.370 nan 0.000 0.470 118 V N 1.074 120.986 119.914 -0.003 0.000 2.295 118 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 118 V C 2.425 178.477 176.094 -0.070 0.000 1.049 118 V CA 1.202 63.483 62.300 -0.031 0.000 1.024 118 V CB -0.302 31.470 31.823 -0.085 0.000 0.648 118 V HN 0.219 nan 8.190 nan 0.000 0.447 119 M N -0.690 118.834 119.600 -0.127 0.000 2.175 119 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 119 M C 2.232 178.526 176.300 -0.010 0.000 1.063 119 M CA 1.693 56.936 55.300 -0.095 0.000 1.119 119 M CB -1.140 31.413 32.600 -0.079 0.000 1.377 119 M HN 0.405 nan 8.290 nan 0.000 0.415 120 Q N 0.820 120.633 119.800 0.023 0.000 2.079 120 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 120 Q C 1.818 177.848 176.000 0.049 0.000 0.974 120 Q CA 1.628 57.460 55.803 0.048 0.000 0.840 120 Q CB -0.263 28.509 28.738 0.057 0.000 0.898 120 Q HN 0.544 nan 8.270 nan 0.000 0.430 121 I N 0.277 120.873 120.570 0.044 0.000 2.193 121 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 121 I C 1.543 177.689 176.117 0.049 0.000 1.084 121 I CA 1.093 62.426 61.300 0.054 0.000 1.365 121 I CB -0.287 37.750 38.000 0.062 0.000 1.064 121 I HN 0.204 nan 8.210 nan 0.000 0.410 122 N N -0.081 118.637 118.700 0.030 0.000 2.300 122 N HA -0.060 4.679 4.740 -0.000 0.000 0.179 122 N C 1.520 177.023 175.510 -0.012 0.000 1.016 122 N CA 1.025 54.084 53.050 0.014 0.000 0.876 122 N CB 0.041 38.515 38.487 -0.021 0.000 0.979 122 N HN 0.201 nan 8.380 nan 0.000 0.432 123 V N 0.331 120.239 119.914 -0.010 0.000 2.870 123 V HA 0.102 4.222 4.120 -0.000 0.000 0.232 123 V C 1.537 177.672 176.094 0.068 0.000 1.161 123 V CA 0.463 62.757 62.300 -0.010 0.000 1.204 123 V CB -0.382 31.416 31.823 -0.041 0.000 1.003 123 V HN 0.074 nan 8.190 nan 0.000 0.499 124 N N 1.531 120.283 118.700 0.087 0.000 2.106 124 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 124 N C 1.780 177.408 175.510 0.197 0.000 1.029 124 N CA 1.829 54.986 53.050 0.177 0.000 0.848 124 N CB -0.574 37.992 38.487 0.133 0.000 1.007 124 N HN 0.472 nan 8.380 nan 0.000 0.423 125 A N 0.225 123.110 122.820 0.108 0.000 1.968 125 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 125 A C 2.306 179.918 177.584 0.047 0.000 1.169 125 A CA 1.595 53.673 52.037 0.070 0.000 0.638 125 A CB -0.922 18.116 19.000 0.062 0.000 0.812 125 A HN 0.278 nan 8.150 nan 0.000 0.446 126 T N -0.325 114.255 114.554 0.044 0.000 2.746 126 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 126 T C 1.598 176.301 174.700 0.005 0.000 1.039 126 T CA 1.652 63.726 62.100 -0.044 0.000 1.142 126 T CB -0.423 68.406 68.868 -0.065 0.000 0.866 126 T HN 0.582 nan 8.240 nan 0.000 0.444 127 F N 1.880 121.818 119.950 -0.020 0.000 2.095 127 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 127 F C 2.159 177.987 175.800 0.048 0.000 1.104 127 F CA 1.378 59.390 58.000 0.019 0.000 1.232 127 F CB -0.596 38.402 39.000 -0.004 0.000 0.987 127 F HN 0.052 nan 8.300 nan 0.000 0.475 128 M N -0.286 118.995 119.600 -0.531 0.000 2.159 128 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 128 M C 2.164 178.280 176.300 -0.307 0.000 1.063 128 M CA 1.525 56.466 55.300 -0.599 0.000 1.110 128 M CB -0.583 31.873 32.600 -0.240 0.000 1.374 128 M HN 0.414 nan 8.290 nan 0.000 0.411 129 L N 0.028 121.176 121.223 -0.125 0.000 2.072 129 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 129 L C 2.256 179.130 176.870 0.006 0.000 1.079 129 L CA 1.919 56.747 54.840 -0.020 0.000 0.752 129 L CB -0.933 41.182 42.059 0.095 0.000 0.906 129 L HN 0.160 nan 8.230 nan 0.000 0.436 130 T N -0.568 114.025 114.554 0.064 0.000 2.665 130 T HA -0.312 4.037 4.350 -0.000 0.000 0.268 130 T C 1.760 176.450 174.700 -0.017 0.000 1.035 130 T CA 1.970 64.135 62.100 0.109 0.000 1.151 130 T CB -0.274 68.732 68.868 0.231 0.000 0.862 130 T HN 0.501 nan 8.240 nan 0.000 0.438 131 Q N 0.504 120.220 119.800 -0.141 0.000 2.061 131 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 131 Q C 2.486 178.430 176.000 -0.094 0.000 0.984 131 Q CA 1.655 57.376 55.803 -0.137 0.000 0.846 131 Q CB -0.334 28.205 28.738 -0.331 0.000 0.902 131 Q HN 0.563 nan 8.270 nan 0.000 0.421 132 A N 0.265 123.016 122.820 -0.115 0.000 1.972 132 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 132 A C 1.816 179.355 177.584 -0.075 0.000 1.169 132 A CA 1.087 53.073 52.037 -0.085 0.000 0.635 132 A CB -0.338 18.610 19.000 -0.086 0.000 0.810 132 A HN 0.458 nan 8.150 nan 0.000 0.446 133 L N -0.911 120.266 121.223 -0.077 0.000 2.585 133 L HA 0.150 4.490 4.340 -0.000 0.000 0.226 133 L C 1.963 178.775 176.870 -0.096 0.000 1.113 133 L CA -0.126 54.658 54.840 -0.094 0.000 0.876 133 L CB -0.180 41.812 42.059 -0.111 0.000 1.072 133 L HN 0.314 nan 8.230 nan 0.000 0.468 134 L N 0.633 121.807 121.223 -0.081 0.000 2.042 134 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 134 L C -0.171 176.652 176.870 -0.079 0.000 1.076 134 L CA 1.725 56.502 54.840 -0.106 0.000 0.749 134 L CB -1.503 40.515 42.059 -0.069 0.000 0.893 134 L HN 0.232 nan 8.230 nan 0.000 0.432 135 P HA -0.172 nan 4.420 nan 0.000 0.216 135 P C 1.923 179.198 177.300 -0.042 0.000 1.153 135 P CA 1.333 64.418 63.100 -0.025 0.000 0.848 135 P CB 0.088 31.779 31.700 -0.015 0.000 0.787 136 L N -1.544 119.644 121.223 -0.060 0.000 2.046 136 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 136 L C 2.437 179.260 176.870 -0.079 0.000 1.077 136 L CA 1.276 56.077 54.840 -0.065 0.000 0.747 136 L CB -0.859 41.150 42.059 -0.083 0.000 0.896 136 L HN -0.052 nan 8.230 nan 0.000 0.432 137 L N -0.712 120.448 121.223 -0.106 0.000 2.131 137 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 137 L C 2.321 179.130 176.870 -0.101 0.000 1.092 137 L CA 1.038 55.803 54.840 -0.125 0.000 0.759 137 L CB -0.304 41.651 42.059 -0.172 0.000 0.903 137 L HN 0.282 nan 8.230 nan 0.000 0.435 138 L N -0.580 120.595 121.223 -0.080 0.000 2.456 138 L HA -0.165 4.175 4.340 -0.000 0.000 0.224 138 L C 2.189 179.044 176.870 -0.025 0.000 1.148 138 L CA 0.907 55.724 54.840 -0.039 0.000 0.825 138 L CB -0.317 41.744 42.059 0.003 0.000 0.937 138 L HN 0.222 nan 8.230 nan 0.000 0.450 139 K N -0.797 119.583 120.400 -0.033 0.000 2.365 139 K HA 0.025 4.345 4.320 -0.000 0.000 0.197 139 K C 1.131 177.714 176.600 -0.029 0.000 1.042 139 K CA -0.057 56.216 56.287 -0.024 0.000 0.987 139 K CB 0.229 32.717 32.500 -0.020 0.000 0.779 139 K HN 0.073 nan 8.250 nan 0.000 0.484 140 S N 1.226 116.899 115.700 -0.045 0.000 2.579 140 S HA -0.039 4.431 4.470 -0.000 0.000 0.275 140 S C 0.618 175.194 174.600 -0.041 0.000 1.345 140 S CA -0.540 57.630 58.200 -0.050 0.000 1.031 140 S CB 0.659 63.816 63.200 -0.073 0.000 0.892 140 S HN 0.084 nan 8.310 nan 0.000 0.529 141 D N 2.032 122.409 120.400 -0.040 0.000 2.218 141 D HA 0.081 4.721 4.640 -0.000 0.000 0.204 141 D C 0.458 176.734 176.300 -0.040 0.000 0.976 141 D CA 1.453 55.433 54.000 -0.034 0.000 0.853 141 D CB -0.074 40.706 40.800 -0.034 0.000 0.939 141 D HN 0.590 nan 8.370 nan 0.000 0.481 142 A N 0.235 123.021 122.820 -0.057 0.000 3.044 142 A HA 0.535 4.855 4.320 -0.000 0.000 0.289 142 A C 0.390 177.921 177.584 -0.089 0.000 1.236 142 A CA -0.269 51.729 52.037 -0.065 0.000 0.871 142 A CB 0.256 19.213 19.000 -0.072 0.000 1.424 142 A HN 0.055 nan 8.150 nan 0.000 0.564 143 G N 0.428 109.175 108.800 -0.089 0.000 2.491 143 G HA2 0.460 4.420 3.960 -0.000 0.000 0.242 143 G HA3 0.460 4.420 3.960 -0.000 0.000 0.242 143 G C 0.116 174.939 174.900 -0.129 0.000 1.266 143 G CA 0.477 45.506 45.100 -0.118 0.000 0.844 143 G HN 0.995 nan 8.290 nan 0.000 0.571 144 S N 0.373 115.981 115.700 -0.153 0.000 2.519 144 S HA 0.518 4.988 4.470 -0.000 0.000 0.309 144 S C -1.004 173.491 174.600 -0.175 0.000 1.100 144 S CA -0.705 57.402 58.200 -0.156 0.000 1.059 144 S CB 1.126 64.217 63.200 -0.180 0.000 1.008 144 S HN 0.647 nan 8.310 nan 0.000 0.478 145 L N 6.446 127.572 121.223 -0.162 0.000 2.325 145 L HA 0.785 5.125 4.340 -0.000 0.000 0.281 145 L C -1.460 175.277 176.870 -0.222 0.000 1.004 145 L CA -0.352 54.351 54.840 -0.228 0.000 0.823 145 L CB 1.584 43.522 42.059 -0.201 0.000 1.236 145 L HN 0.461 nan 8.230 nan 0.000 0.415 146 V N 5.765 125.503 119.914 -0.294 0.000 2.483 146 V HA 0.497 4.617 4.120 -0.000 0.000 0.297 146 V C -0.484 175.474 176.094 -0.226 0.000 1.027 146 V CA -0.427 61.777 62.300 -0.160 0.000 0.855 146 V CB 1.388 33.166 31.823 -0.075 0.000 0.995 146 V HN 0.547 nan 8.190 nan 0.000 0.424 147 F N 1.239 121.263 119.950 0.124 0.000 2.440 147 F HA 0.562 5.089 4.527 -0.001 0.000 0.328 147 F C 0.966 176.817 175.800 0.085 0.000 1.070 147 F CA -0.533 57.544 58.000 0.129 0.000 1.011 147 F CB 1.623 40.660 39.000 0.062 0.000 1.226 147 F HN 0.299 nan 8.300 nan 0.000 0.491 148 T N 1.343 116.073 114.554 0.293 0.000 2.743 148 T HA 0.355 4.705 4.350 -0.000 0.000 0.293 148 T C -0.011 174.766 174.700 0.127 0.000 0.945 148 T CA -0.292 61.925 62.100 0.196 0.000 1.030 148 T CB 1.241 70.238 68.868 0.215 0.000 0.912 148 T HN 0.599 nan 8.240 nan 0.000 0.483 149 S N 2.337 118.082 115.700 0.075 0.000 2.694 149 S HA 0.881 5.351 4.470 -0.000 0.000 0.286 149 S C -0.339 174.260 174.600 -0.002 0.000 1.080 149 S CA -0.552 57.639 58.200 -0.015 0.000 0.953 149 S CB 1.401 64.570 63.200 -0.052 0.000 1.313 149 S HN 0.707 nan 8.310 nan 0.000 0.555 150 S N -0.974 114.690 115.700 -0.060 0.000 2.587 150 S HA 0.353 4.823 4.470 -0.000 0.000 0.269 150 S C 0.766 175.305 174.600 -0.102 0.000 1.154 150 S CA 0.251 58.433 58.200 -0.030 0.000 0.824 150 S CB 0.707 63.929 63.200 0.036 0.000 1.118 150 S HN 0.958 nan 8.310 nan 0.000 0.462 151 S N 1.217 116.848 115.700 -0.115 0.000 2.400 151 S HA -0.127 4.343 4.470 -0.000 0.000 0.232 151 S C 1.790 176.296 174.600 -0.157 0.000 1.025 151 S CA 1.724 59.840 58.200 -0.139 0.000 0.993 151 S CB -1.268 61.846 63.200 -0.142 0.000 0.808 151 S HN 1.534 nan 8.310 nan 0.000 0.478 152 V N -0.783 119.022 119.914 -0.180 0.000 3.573 152 V HA 0.474 4.594 4.120 -0.000 0.000 0.270 152 V C 1.792 177.907 176.094 0.035 0.000 1.221 152 V CA 0.642 62.891 62.300 -0.085 0.000 1.163 152 V CB -1.016 30.701 31.823 -0.176 0.000 0.847 152 V HN 0.465 nan 8.190 nan 0.000 0.468 153 G N 0.400 109.102 108.800 -0.164 0.000 2.985 153 G HA2 0.096 4.056 3.960 -0.000 0.000 0.209 153 G HA3 0.096 4.056 3.960 -0.000 0.000 0.209 153 G C 1.510 175.793 174.900 -1.029 0.000 1.165 153 G CA 0.110 44.959 45.100 -0.417 0.000 0.776 153 G HN 0.519 nan 8.290 nan 0.000 0.541 154 R N -1.267 118.856 120.500 -0.629 0.000 2.310 154 R HA 0.297 4.637 4.340 -0.000 0.000 0.199 154 R C 0.773 176.965 176.300 -0.181 0.000 0.891 154 R CA 0.066 55.840 56.100 -0.544 0.000 1.060 154 R CB 0.377 30.511 30.300 -0.276 0.000 1.188 154 R HN 0.324 nan 8.270 nan 0.000 0.607 155 Q N 0.286 120.100 119.800 0.024 0.000 2.303 155 Q HA 0.471 4.811 4.340 -0.000 0.000 0.267 155 Q C -0.856 175.292 176.000 0.247 0.000 1.011 155 Q CA -0.709 55.204 55.803 0.183 0.000 0.740 155 Q CB 1.762 30.534 28.738 0.057 0.000 1.250 155 Q HN 0.275 nan 8.270 nan 0.000 0.458 156 G N 3.416 112.405 108.800 0.315 0.000 2.441 156 G HA2 0.304 4.263 3.960 -0.000 0.000 0.243 156 G HA3 0.304 4.263 3.960 -0.000 0.000 0.243 156 G C -0.586 174.385 174.900 0.117 0.000 1.281 156 G CA -0.244 44.961 45.100 0.174 0.000 0.854 156 G HN 0.585 nan 8.290 nan 0.000 0.560 157 R N 0.839 121.424 120.500 0.141 0.000 2.744 157 R HA 0.544 4.884 4.340 -0.000 0.000 0.279 157 R C 0.128 176.594 176.300 0.277 0.000 0.977 157 R CA -0.789 55.408 56.100 0.163 0.000 0.906 157 R CB 2.101 32.459 30.300 0.097 0.000 1.197 157 R HN 0.728 nan 8.270 nan 0.000 0.463 158 A N 1.825 124.776 122.820 0.218 0.000 2.603 158 A HA -0.057 4.262 4.320 -0.000 0.000 0.235 158 A C 0.297 178.037 177.584 0.259 0.000 1.035 158 A CA 1.082 53.236 52.037 0.196 0.000 0.755 158 A CB -0.381 18.698 19.000 0.132 0.000 0.954 158 A HN 1.105 nan 8.150 nan 0.000 0.511 159 N N -0.439 118.348 118.700 0.145 0.000 2.980 159 N HA -0.225 4.515 4.740 -0.000 0.000 0.219 159 N C 0.052 175.489 175.510 -0.121 0.000 0.883 159 N CA 1.721 54.766 53.050 -0.007 0.000 1.018 159 N CB -1.210 37.212 38.487 -0.108 0.000 1.041 159 N HN 0.758 nan 8.380 nan 0.000 0.592 160 W N 1.963 123.318 121.300 0.092 0.000 3.290 160 W HA 0.387 5.047 4.660 0.000 0.000 0.287 160 W C 1.958 178.551 176.519 0.123 0.000 1.288 160 W CA 0.796 58.210 57.345 0.115 0.000 1.725 160 W CB -0.208 29.335 29.460 0.140 0.000 1.103 160 W HN 0.343 nan 8.180 nan 0.000 0.670 161 G N 1.948 110.905 108.800 0.262 0.000 2.698 161 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.346 161 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.346 161 G C 1.478 176.406 174.900 0.045 0.000 1.287 161 G CA 2.066 47.327 45.100 0.268 0.000 0.990 161 G HN 0.454 nan 8.290 nan 0.000 0.545 162 A N -1.815 120.867 122.820 -0.230 0.000 1.933 162 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 162 A C 2.237 179.616 177.584 -0.340 0.000 1.175 162 A CA 2.460 53.965 52.037 -0.888 0.000 0.628 162 A CB -0.581 17.925 19.000 -0.823 0.000 0.814 162 A HN 1.088 nan 8.150 nan 0.000 0.444 163 Y N 0.585 120.809 120.300 -0.128 0.000 2.128 163 Y HA -0.143 4.407 4.550 -0.000 0.000 0.284 163 Y C 2.728 178.671 175.900 0.072 0.000 1.154 163 Y CA 1.208 59.322 58.100 0.024 0.000 1.149 163 Y CB -0.604 37.983 38.460 0.212 0.000 0.976 163 Y HN 0.322 nan 8.280 nan 0.000 0.505 164 A N 0.174 123.114 122.820 0.199 0.000 1.877 164 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 164 A C 2.451 180.090 177.584 0.091 0.000 1.186 164 A CA 2.118 54.252 52.037 0.163 0.000 0.620 164 A CB -1.539 17.608 19.000 0.245 0.000 0.822 164 A HN 0.565 nan 8.150 nan 0.000 0.443 165 A N 0.237 123.028 122.820 -0.048 0.000 1.908 165 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 165 A C 2.531 180.069 177.584 -0.076 0.000 1.181 165 A CA 2.520 54.510 52.037 -0.079 0.000 0.627 165 A CB -0.989 17.923 19.000 -0.146 0.000 0.818 165 A HN 1.077 nan 8.150 nan 0.000 0.445 166 S N -0.891 114.696 115.700 -0.187 0.000 2.428 166 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 166 S C 1.764 176.255 174.600 -0.182 0.000 1.014 166 S CA 1.245 59.332 58.200 -0.189 0.000 0.957 166 S CB -0.123 62.939 63.200 -0.231 0.000 0.784 166 S HN 0.403 nan 8.310 nan 0.000 0.499 167 K N 0.574 120.841 120.400 -0.221 0.000 2.186 167 K HA 0.257 4.577 4.320 -0.000 0.000 0.202 167 K C 1.540 178.065 176.600 -0.124 0.000 1.052 167 K CA 0.454 56.605 56.287 -0.227 0.000 0.965 167 K CB -0.833 31.457 32.500 -0.351 0.000 0.746 167 K HN 0.437 nan 8.250 nan 0.000 0.457 168 F N 1.814 121.668 119.950 -0.161 0.000 2.095 168 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 168 F C 2.414 178.137 175.800 -0.128 0.000 1.104 168 F CA 1.623 59.552 58.000 -0.118 0.000 1.232 168 F CB -0.722 38.230 39.000 -0.080 0.000 0.987 168 F HN 0.024 nan 8.300 nan 0.000 0.475 169 A N -0.806 122.045 122.820 0.053 0.000 1.940 169 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 169 A C 2.218 179.720 177.584 -0.137 0.000 1.176 169 A CA 2.319 54.330 52.037 -0.043 0.000 0.631 169 A CB -1.327 17.637 19.000 -0.061 0.000 0.814 169 A HN 0.383 nan 8.150 nan 0.000 0.446 170 T N -0.028 114.421 114.554 -0.175 0.000 2.746 170 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 170 T C 1.809 176.327 174.700 -0.303 0.000 1.039 170 T CA 1.446 63.377 62.100 -0.283 0.000 1.142 170 T CB -0.234 68.504 68.868 -0.217 0.000 0.866 170 T HN 0.506 nan 8.240 nan 0.000 0.444 171 E N 0.770 120.838 120.200 -0.221 0.000 2.077 171 E HA -0.075 4.274 4.350 -0.000 0.000 0.193 171 E C 2.562 179.059 176.600 -0.171 0.000 0.989 171 E CA 1.247 57.527 56.400 -0.201 0.000 0.800 171 E CB -0.690 28.863 29.700 -0.244 0.000 0.746 171 E HN 0.577 nan 8.360 nan 0.000 0.452 172 G N 0.964 109.678 108.800 -0.143 0.000 2.402 172 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 172 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 172 G C 1.699 176.520 174.900 -0.131 0.000 1.162 172 G CA 0.710 45.747 45.100 -0.104 0.000 0.777 172 G HN 0.113 nan 8.290 nan 0.000 0.539 173 M N -0.120 119.360 119.600 -0.200 0.000 2.080 173 M HA -0.078 4.402 4.480 -0.000 0.000 0.260 173 M C 2.619 178.784 176.300 -0.226 0.000 1.068 173 M CA 1.455 56.613 55.300 -0.235 0.000 1.109 173 M CB -0.341 32.024 32.600 -0.391 0.000 1.342 173 M HN 0.272 nan 8.290 nan 0.000 0.405 174 M N 0.530 119.936 119.600 -0.324 0.000 2.108 174 M HA -0.250 4.230 4.480 -0.000 0.000 0.261 174 M C 1.812 178.111 176.300 -0.001 0.000 1.066 174 M CA 2.005 57.234 55.300 -0.117 0.000 1.107 174 M CB -0.678 31.880 32.600 -0.069 0.000 1.356 174 M HN 0.334 nan 8.290 nan 0.000 0.406 175 Q N -0.752 119.021 119.800 -0.044 0.000 2.079 175 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 175 Q C 2.106 178.110 176.000 0.006 0.000 0.974 175 Q CA 1.650 57.443 55.803 -0.017 0.000 0.840 175 Q CB -0.169 28.544 28.738 -0.041 0.000 0.898 175 Q HN 0.426 nan 8.270 nan 0.000 0.430 176 V N 1.276 121.187 119.914 -0.005 0.000 2.255 176 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 176 V C 2.227 178.362 176.094 0.069 0.000 1.051 176 V CA 1.669 63.977 62.300 0.013 0.000 1.018 176 V CB -0.537 31.283 31.823 -0.005 0.000 0.641 176 V HN 0.336 nan 8.190 nan 0.000 0.445 177 L N 0.002 121.300 121.223 0.124 0.000 2.046 177 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 177 L C 2.702 179.735 176.870 0.272 0.000 1.077 177 L CA 1.674 56.672 54.840 0.264 0.000 0.747 177 L CB -0.778 41.462 42.059 0.302 0.000 0.896 177 L HN 0.365 nan 8.230 nan 0.000 0.432 178 A N -0.460 122.464 122.820 0.174 0.000 1.933 178 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 178 A C 1.964 179.610 177.584 0.103 0.000 1.175 178 A CA 2.136 54.260 52.037 0.144 0.000 0.628 178 A CB -0.572 18.485 19.000 0.094 0.000 0.814 178 A HN 0.420 nan 8.150 nan 0.000 0.444 179 D N -0.527 119.910 120.400 0.062 0.000 2.117 179 D HA -0.105 4.534 4.640 -0.000 0.000 0.198 179 D C 1.956 178.246 176.300 -0.018 0.000 0.982 179 D CA 1.412 55.423 54.000 0.018 0.000 0.828 179 D CB -0.153 40.649 40.800 0.002 0.000 0.967 179 D HN 0.598 nan 8.370 nan 0.000 0.464 180 E N -1.240 118.934 120.200 -0.042 0.000 2.150 180 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 180 E C 0.680 177.045 176.600 -0.391 0.000 0.985 180 E CA 0.677 56.941 56.400 -0.226 0.000 0.814 180 E CB -0.000 29.522 29.700 -0.296 0.000 0.752 180 E HN 0.482 nan 8.360 nan 0.000 0.466 181 Y N 0.973 121.289 120.300 0.028 0.000 2.708 181 Y HA 0.168 4.718 4.550 0.000 0.000 0.287 181 Y C -0.048 175.862 175.900 0.016 0.000 1.145 181 Y CA -0.528 57.586 58.100 0.024 0.000 1.249 181 Y CB 0.249 38.727 38.460 0.031 0.000 1.152 181 Y HN -0.148 nan 8.280 nan 0.000 0.532 182 Q N 2.374 122.219 119.800 0.074 0.000 2.304 182 Q HA -0.171 4.169 4.340 -0.000 0.000 0.315 182 Q C 0.840 176.871 176.000 0.052 0.000 1.075 182 Q CA 1.323 57.157 55.803 0.053 0.000 0.988 182 Q CB 0.216 28.964 28.738 0.017 0.000 1.146 182 Q HN 0.558 nan 8.270 nan 0.000 0.383 183 Q N 0.729 120.558 119.800 0.049 0.000 2.362 183 Q HA -0.337 4.003 4.340 -0.000 0.000 0.220 183 Q C -0.339 175.693 176.000 0.053 0.000 0.713 183 Q CA 2.093 57.919 55.803 0.038 0.000 1.345 183 Q CB -0.904 27.848 28.738 0.024 0.000 1.570 183 Q HN 0.828 nan 8.270 nan 0.000 0.701 184 R N -0.565 119.991 120.500 0.093 0.000 2.444 184 R HA 0.525 4.865 4.340 -0.000 0.000 0.201 184 R C 0.564 176.917 176.300 0.088 0.000 0.861 184 R CA 0.517 56.687 56.100 0.117 0.000 1.034 184 R CB 0.882 31.311 30.300 0.215 0.000 1.347 184 R HN 0.176 nan 8.270 nan 0.000 0.659 185 L N 0.694 121.975 121.223 0.097 0.000 2.376 185 L HA 0.518 4.857 4.340 -0.000 0.000 0.258 185 L C -0.680 176.200 176.870 0.017 0.000 1.013 185 L CA -1.032 53.807 54.840 -0.002 0.000 0.822 185 L CB 2.660 44.651 42.059 -0.114 0.000 1.388 185 L HN -0.092 nan 8.230 nan 0.000 0.413 186 R N 0.859 121.343 120.500 -0.027 0.000 2.229 186 R HA 0.621 4.961 4.340 -0.000 0.000 0.328 186 R C -1.385 174.915 176.300 -0.000 0.000 1.009 186 R CA -0.461 55.630 56.100 -0.016 0.000 0.864 186 R CB 1.594 31.851 30.300 -0.072 0.000 1.085 186 R HN 0.265 nan 8.270 nan 0.000 0.453 187 V N 4.355 124.306 119.914 0.061 0.000 2.482 187 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 187 V C -0.450 175.737 176.094 0.155 0.000 1.026 187 V CA -0.914 61.453 62.300 0.113 0.000 0.856 187 V CB 1.662 33.590 31.823 0.176 0.000 1.001 187 V HN 0.831 nan 8.190 nan 0.000 0.424 188 N N 1.945 120.755 118.700 0.184 0.000 2.732 188 N HA 0.602 5.342 4.740 -0.000 0.000 0.259 188 N C -1.559 174.100 175.510 0.248 0.000 1.402 188 N CA -0.397 52.782 53.050 0.215 0.000 0.829 188 N CB 2.320 40.997 38.487 0.316 0.000 1.495 188 N HN 0.532 nan 8.380 nan 0.000 0.511 189 C N 0.801 120.227 119.300 0.210 0.000 2.529 189 C HA 0.671 5.131 4.460 -0.000 0.000 0.329 189 C C 0.061 175.158 174.990 0.178 0.000 1.194 189 C CA -0.515 58.615 59.018 0.187 0.000 1.779 189 C CB 0.772 28.571 27.740 0.098 0.000 2.322 189 C HN 0.531 nan 8.230 nan 0.000 0.500 190 I N 2.780 123.408 120.570 0.097 0.000 2.465 190 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 190 I C -0.556 175.587 176.117 0.044 0.000 1.014 190 I CA -0.139 61.179 61.300 0.030 0.000 1.093 190 I CB 1.460 39.312 38.000 -0.246 0.000 1.267 190 I HN 0.621 nan 8.210 nan 0.000 0.431 191 N N 8.825 127.557 118.700 0.054 0.000 2.462 191 N HA 0.321 5.061 4.740 -0.000 0.000 0.242 191 N C -1.942 173.620 175.510 0.085 0.000 1.010 191 N CA -2.319 50.764 53.050 0.055 0.000 0.939 191 N CB 1.310 39.806 38.487 0.016 0.000 1.127 191 N HN 0.221 nan 8.380 nan 0.000 0.509 192 P HA 0.124 nan 4.420 nan 0.000 0.229 192 P C 0.585 177.951 177.300 0.111 0.000 1.160 192 P CA 0.717 63.924 63.100 0.178 0.000 0.777 192 P CB -0.092 31.745 31.700 0.229 0.000 0.814 193 G N -0.518 108.327 108.800 0.076 0.000 2.741 193 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.222 193 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.222 193 G C 0.131 175.061 174.900 0.049 0.000 1.364 193 G CA -0.637 44.488 45.100 0.043 0.000 0.866 193 G HN 0.431 nan 8.290 nan 0.000 0.555 194 G N -0.112 108.710 108.800 0.036 0.000 2.356 194 G HA2 0.615 4.575 3.960 -0.000 0.000 0.273 194 G HA3 0.615 4.575 3.960 -0.000 0.000 0.273 194 G C 0.048 174.974 174.900 0.042 0.000 1.213 194 G CA 1.249 46.376 45.100 0.045 0.000 0.955 194 G HN 1.137 nan 8.290 nan 0.000 0.454 195 T N 2.233 116.814 114.554 0.044 0.000 2.903 195 T HA 0.373 4.723 4.350 -0.000 0.000 0.299 195 T C -0.180 174.534 174.700 0.024 0.000 1.093 195 T CA -0.978 61.141 62.100 0.031 0.000 1.002 195 T CB 1.426 70.313 68.868 0.032 0.000 1.127 195 T HN 0.499 nan 8.240 nan 0.000 0.488 196 R N 2.405 122.912 120.500 0.013 0.000 4.098 196 R HA -0.071 4.268 4.340 -0.000 0.000 0.151 196 R C 0.931 177.236 176.300 0.008 0.000 0.451 196 R CA 0.322 56.426 56.100 0.007 0.000 0.858 196 R CB -1.710 28.588 30.300 -0.003 0.000 1.051 196 R HN 0.814 nan 8.270 nan 0.000 0.263 210 Q N 0.802 120.605 119.800 0.007 0.000 2.437 210 Q HA -0.021 4.319 4.340 -0.000 0.000 0.210 210 Q C 1.400 177.404 176.000 0.006 0.000 0.972 210 Q CA 0.782 56.587 55.803 0.005 0.000 0.903 210 Q CB 0.149 28.890 28.738 0.003 0.000 0.967 210 Q HN 0.325 nan 8.270 nan 0.000 0.486 211 K N 0.397 120.802 120.400 0.009 0.000 2.305 211 K HA 0.036 4.356 4.320 -0.000 0.000 0.199 211 K C 0.939 177.545 176.600 0.011 0.000 1.047 211 K CA 0.324 56.617 56.287 0.010 0.000 0.976 211 K CB -0.193 32.314 32.500 0.012 0.000 0.765 211 K HN 0.181 nan 8.250 nan 0.000 0.474 212 L N -0.349 120.882 121.223 0.013 0.000 2.439 212 L HA 0.371 4.710 4.340 -0.000 0.000 0.259 212 L C 0.075 176.952 176.870 0.011 0.000 1.129 212 L CA -0.811 54.038 54.840 0.015 0.000 0.803 212 L CB 0.218 42.289 42.059 0.020 0.000 1.161 212 L HN -0.243 nan 8.230 nan 0.000 0.462 213 K N 0.080 120.487 120.400 0.013 0.000 2.319 213 K HA 0.322 4.642 4.320 -0.000 0.000 0.265 213 K C 0.221 176.824 176.600 0.005 0.000 1.000 213 K CA -0.031 56.261 56.287 0.009 0.000 0.943 213 K CB 0.459 32.967 32.500 0.014 0.000 0.950 213 K HN 0.917 nan 8.250 nan 0.000 0.485 214 T N -1.479 113.074 114.554 -0.002 0.000 2.881 214 T HA 0.213 4.563 4.350 -0.000 0.000 0.278 214 T C -1.984 172.701 174.700 -0.025 0.000 0.982 214 T CA -2.048 60.045 62.100 -0.012 0.000 0.989 214 T CB 1.276 70.135 68.868 -0.015 0.000 1.058 214 T HN 0.201 nan 8.240 nan 0.000 0.529 215 P HA -0.028 nan 4.420 nan 0.000 0.218 215 P C 1.554 178.795 177.300 -0.100 0.000 1.148 215 P CA 1.356 64.404 63.100 -0.087 0.000 0.822 215 P CB -0.298 31.337 31.700 -0.108 0.000 0.784 216 A N -0.082 122.698 122.820 -0.065 0.000 1.972 216 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 216 A C 1.921 179.487 177.584 -0.030 0.000 1.169 216 A CA 1.839 53.845 52.037 -0.051 0.000 0.635 216 A CB -1.227 17.757 19.000 -0.027 0.000 0.810 216 A HN 0.106 nan 8.150 nan 0.000 0.446 217 D N 0.050 120.440 120.400 -0.018 0.000 2.264 217 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 217 D C 1.647 177.954 176.300 0.012 0.000 0.966 217 D CA 1.446 55.446 54.000 -0.000 0.000 0.864 217 D CB -0.231 40.571 40.800 0.003 0.000 0.933 217 D HN 0.776 nan 8.370 nan 0.000 0.499 218 I N -3.292 117.286 120.570 0.012 0.000 3.875 218 I HA 0.107 4.277 4.170 -0.000 0.000 0.329 218 I C 1.574 177.765 176.117 0.123 0.000 1.295 218 I CA -0.091 61.252 61.300 0.072 0.000 1.129 218 I CB 0.078 38.145 38.000 0.113 0.000 1.008 218 I HN -0.278 nan 8.210 nan 0.000 0.413 219 M N 1.465 121.081 119.600 0.027 0.000 2.296 219 M HA 0.039 4.518 4.480 -0.000 0.000 0.265 219 M C -0.411 175.956 176.300 0.111 0.000 1.064 219 M CA 1.206 56.522 55.300 0.026 0.000 1.109 219 M CB -2.067 30.492 32.600 -0.067 0.000 1.396 219 M HN 0.176 nan 8.290 nan 0.000 0.430 220 P HA -0.168 nan 4.420 nan 0.000 0.216 220 P C 1.796 179.147 177.300 0.085 0.000 1.153 220 P CA 1.025 64.150 63.100 0.043 0.000 0.858 220 P CB -0.177 31.526 31.700 0.004 0.000 0.789 221 L N -2.099 119.181 121.223 0.095 0.000 2.093 221 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 221 L C 2.184 179.127 176.870 0.122 0.000 1.085 221 L CA 1.767 56.642 54.840 0.057 0.000 0.755 221 L CB -1.393 40.649 42.059 -0.029 0.000 0.904 221 L HN -0.076 nan 8.230 nan 0.000 0.435 222 Y N -0.786 119.562 120.300 0.081 0.000 2.224 222 Y HA -0.208 4.342 4.550 0.000 0.000 0.289 222 Y C 2.366 178.412 175.900 0.243 0.000 1.146 222 Y CA 1.660 59.842 58.100 0.137 0.000 1.182 222 Y CB -0.441 38.041 38.460 0.037 0.000 0.983 222 Y HN 0.127 nan 8.280 nan 0.000 0.524 223 L N -2.138 119.273 121.223 0.313 0.000 2.027 223 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 223 L C 2.304 179.223 176.870 0.083 0.000 1.074 223 L CA 1.485 56.426 54.840 0.168 0.000 0.745 223 L CB -0.694 41.317 42.059 -0.079 0.000 0.898 223 L HN 0.410 nan 8.230 nan 0.000 0.433 224 W N 0.798 122.045 121.300 -0.088 0.000 2.338 224 W HA -0.239 4.421 4.660 -0.001 0.000 0.304 224 W C 2.188 178.615 176.519 -0.154 0.000 1.212 224 W CA 1.482 58.748 57.345 -0.133 0.000 1.264 224 W CB -0.193 29.167 29.460 -0.166 0.000 1.142 224 W HN -0.023 nan 8.180 nan 0.000 0.512 225 L N 0.287 121.420 121.223 -0.150 0.000 2.265 225 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 225 L C 2.151 178.826 176.870 -0.326 0.000 1.117 225 L CA 0.775 55.399 54.840 -0.361 0.000 0.782 225 L CB -0.533 41.430 42.059 -0.160 0.000 0.914 225 L HN 0.104 nan 8.230 nan 0.000 0.441 226 M N -1.216 118.228 119.600 -0.261 0.000 2.492 226 M HA 0.181 4.661 4.480 -0.000 0.000 0.255 226 M C 1.185 177.315 176.300 -0.283 0.000 1.139 226 M CA 0.243 55.358 55.300 -0.309 0.000 1.096 226 M CB -0.641 31.671 32.600 -0.481 0.000 1.360 226 M HN 0.061 nan 8.290 nan 0.000 0.480 227 G N -0.160 108.479 108.800 -0.269 0.000 2.547 227 G HA2 0.233 4.193 3.960 -0.000 0.000 0.291 227 G HA3 0.233 4.193 3.960 -0.000 0.000 0.291 227 G C 0.003 174.752 174.900 -0.251 0.000 1.211 227 G CA -0.381 44.593 45.100 -0.210 0.000 0.950 227 G HN 0.117 nan 8.290 nan 0.000 0.504 228 D N -0.499 119.800 120.400 -0.168 0.000 2.312 228 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 228 D C 1.570 177.764 176.300 -0.177 0.000 0.964 228 D CA 0.539 54.447 54.000 -0.153 0.000 0.877 228 D CB 0.199 40.947 40.800 -0.086 0.000 0.924 228 D HN 0.302 nan 8.370 nan 0.000 0.515 229 D N -0.396 119.888 120.400 -0.192 0.000 2.348 229 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 229 D C 1.451 177.563 176.300 -0.314 0.000 0.970 229 D CA 0.552 54.475 54.000 -0.128 0.000 0.889 229 D CB 0.009 40.844 40.800 0.059 0.000 0.912 229 D HN 0.219 nan 8.370 nan 0.000 0.524 230 S N -0.290 114.991 115.700 -0.699 0.000 2.568 230 S HA 0.121 4.591 4.470 -0.000 0.000 0.232 230 S C 0.858 175.191 174.600 -0.446 0.000 0.975 230 S CA -0.634 57.009 58.200 -0.928 0.000 0.949 230 S CB 0.616 62.806 63.200 -1.682 0.000 0.829 230 S HN -0.116 nan 8.310 nan 0.000 0.479 231 R N 2.403 122.739 120.500 -0.274 0.000 2.698 231 R HA 0.225 4.565 4.340 -0.000 0.000 0.266 231 R C 0.540 176.780 176.300 -0.100 0.000 1.026 231 R CA 0.315 56.316 56.100 -0.165 0.000 1.102 231 R CB -0.609 29.622 30.300 -0.115 0.000 0.978 231 R HN 0.365 nan 8.270 nan 0.000 0.436 232 R N 0.456 120.918 120.500 -0.064 0.000 3.847 232 R HA -0.192 4.148 4.340 -0.000 0.000 0.304 232 R C -0.588 175.719 176.300 0.012 0.000 1.203 232 R CA 1.510 57.599 56.100 -0.017 0.000 0.835 232 R CB -0.888 29.409 30.300 -0.004 0.000 1.253 232 R HN 0.455 nan 8.270 nan 0.000 0.516 233 K N 0.599 120.998 120.400 -0.002 0.000 2.262 233 K HA 0.345 4.665 4.320 -0.000 0.000 0.282 233 K C 0.041 176.694 176.600 0.089 0.000 1.066 233 K CA -0.023 56.322 56.287 0.096 0.000 0.901 233 K CB 1.909 34.514 32.500 0.175 0.000 1.089 233 K HN 0.052 nan 8.250 nan 0.000 0.476 234 T N -0.719 113.895 114.554 0.099 0.000 2.868 234 T HA 0.507 4.857 4.350 -0.000 0.000 0.306 234 T C 0.293 175.035 174.700 0.070 0.000 1.224 234 T CA 0.391 62.543 62.100 0.086 0.000 1.012 234 T CB 1.110 70.017 68.868 0.064 0.000 1.221 234 T HN 0.706 nan 8.240 nan 0.000 0.499 235 G N 2.350 111.190 108.800 0.067 0.000 2.153 235 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.252 235 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.252 235 G C 0.051 174.930 174.900 -0.034 0.000 0.994 235 G CA 0.805 45.921 45.100 0.027 0.000 0.698 235 G HN 0.710 nan 8.290 nan 0.000 0.521 236 M N -0.302 119.260 119.600 -0.063 0.000 2.644 236 M HA 0.625 5.105 4.480 -0.000 0.000 0.316 236 M C 0.059 176.141 176.300 -0.363 0.000 1.200 236 M CA -0.600 54.526 55.300 -0.290 0.000 0.944 236 M CB 2.335 34.624 32.600 -0.519 0.000 1.691 236 M HN 0.090 nan 8.290 nan 0.000 0.471 237 T N 1.443 115.705 114.554 -0.486 0.000 2.812 237 T HA 0.706 5.056 4.350 -0.000 0.000 0.282 237 T C -1.637 172.808 174.700 -0.424 0.000 0.990 237 T CA -0.393 61.514 62.100 -0.322 0.000 0.960 237 T CB 0.417 69.175 68.868 -0.182 0.000 0.948 237 T HN 0.366 nan 8.240 nan 0.000 0.438 238 F N 2.523 122.468 119.950 -0.008 0.000 2.508 238 F HA 0.499 5.025 4.527 -0.000 0.000 0.325 238 F C 0.278 176.055 175.800 -0.037 0.000 1.090 238 F CA -1.044 56.945 58.000 -0.018 0.000 0.945 238 F CB 1.628 40.633 39.000 0.008 0.000 1.156 238 F HN 0.389 nan 8.300 nan 0.000 0.463 239 D N 1.483 121.970 120.400 0.146 0.000 2.232 239 D HA 0.367 5.007 4.640 -0.000 0.000 0.242 239 D C 0.753 177.093 176.300 0.066 0.000 1.093 239 D CA -0.106 53.937 54.000 0.072 0.000 0.845 239 D CB 1.964 42.780 40.800 0.027 0.000 1.124 239 D HN 0.630 nan 8.370 nan 0.000 0.467 240 A N 3.260 126.118 122.820 0.064 0.000 2.019 240 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 240 A C 0.952 178.560 177.584 0.040 0.000 1.164 240 A CA 1.475 53.552 52.037 0.066 0.000 0.644 240 A CB -0.202 18.883 19.000 0.141 0.000 0.805 240 A HN 0.680 nan 8.150 nan 0.000 0.449 241 Q N 0.000 119.818 119.800 0.030 0.000 2.315 241 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 241 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 241 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 241 Q HN 0.000 nan 8.270 nan 0.000 0.481