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 3b3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQHAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 1 G C 0.000 174.781 174.900 -0.198 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 2 S N 0.060 115.594 115.700 -0.276 0.000 2.578 2 S HA 0.721 5.209 4.470 0.030 0.000 0.283 2 S C -0.735 173.604 174.600 -0.435 0.000 1.195 2 S CA -0.505 57.566 58.200 -0.216 0.000 1.050 2 S CB 0.433 63.571 63.200 -0.103 0.000 1.012 2 S HN 0.522 nan 8.310 nan 0.000 0.511 3 H N 0.746 119.828 119.070 0.020 0.000 2.894 3 H HA 0.589 5.163 4.556 0.030 0.000 0.368 3 H C -0.680 174.679 175.328 0.052 0.000 1.181 3 H CA -0.680 55.386 56.048 0.030 0.000 1.146 3 H CB 1.868 31.640 29.762 0.017 0.000 1.839 3 H HN 0.705 nan 8.280 nan 0.000 0.557 4 S N 0.996 116.816 115.700 0.200 0.000 2.549 4 S HA 0.619 5.107 4.470 0.030 0.000 0.280 4 S C -0.626 174.072 174.600 0.163 0.000 1.109 4 S CA -0.935 57.357 58.200 0.153 0.000 0.905 4 S CB 2.617 65.874 63.200 0.095 0.000 1.081 4 S HN 0.607 nan 8.310 nan 0.000 0.477 5 M N 2.579 122.270 119.600 0.152 0.000 2.326 5 M HA 0.635 5.133 4.480 0.030 0.000 0.306 5 M C -1.506 174.824 176.300 0.050 0.000 1.054 5 M CA -0.391 54.999 55.300 0.151 0.000 0.922 5 M CB 1.488 34.214 32.600 0.210 0.000 1.632 5 M HN 0.753 nan 8.290 nan 0.000 0.436 6 R N 3.627 124.085 120.500 -0.070 0.000 2.621 6 R HA 0.426 4.784 4.340 0.030 0.000 0.284 6 R C -2.111 173.828 176.300 -0.602 0.000 0.998 6 R CA -0.573 55.315 56.100 -0.353 0.000 0.895 6 R CB 1.820 31.826 30.300 -0.491 0.000 1.195 6 R HN 0.700 nan 8.270 nan 0.000 0.450 7 Y N 1.977 121.919 120.300 -0.598 0.000 2.335 7 Y HA 0.456 5.024 4.550 0.031 0.000 0.338 7 Y C -0.189 175.202 175.900 -0.849 0.000 0.977 7 Y CA -0.538 57.170 58.100 -0.653 0.000 1.114 7 Y CB 1.239 39.255 38.460 -0.740 0.000 1.182 7 Y HN 0.365 nan 8.280 nan 0.000 0.463 8 F N 2.271 122.065 119.950 -0.261 0.000 2.450 8 F HA 0.561 5.107 4.527 0.032 0.000 0.332 8 F C -0.384 175.151 175.800 -0.442 0.000 1.093 8 F CA -0.864 57.014 58.000 -0.202 0.000 1.003 8 F CB 1.286 40.246 39.000 -0.067 0.000 1.151 8 F HN 0.463 nan 8.300 nan 0.000 0.474 9 H N -0.483 118.692 119.070 0.175 0.000 2.771 9 H HA 0.614 5.189 4.556 0.031 0.000 0.361 9 H C -1.058 174.332 175.328 0.103 0.000 1.108 9 H CA -1.004 55.099 56.048 0.091 0.000 1.201 9 H CB 1.975 31.868 29.762 0.219 0.000 1.681 9 H HN 0.457 nan 8.280 nan 0.000 0.534 10 T N 2.089 116.719 114.554 0.127 0.000 2.937 10 T HA 0.471 4.839 4.350 0.030 0.000 0.297 10 T C -0.492 174.319 174.700 0.186 0.000 0.991 10 T CA -0.805 61.380 62.100 0.141 0.000 0.990 10 T CB 1.143 70.051 68.868 0.068 0.000 0.991 10 T HN 0.509 nan 8.240 nan 0.000 0.440 11 S N 2.069 117.927 115.700 0.264 0.000 2.454 11 S HA 0.700 5.189 4.470 0.030 0.000 0.306 11 S C -0.438 174.274 174.600 0.186 0.000 1.100 11 S CA -0.704 57.663 58.200 0.277 0.000 1.087 11 S CB 1.315 64.704 63.200 0.316 0.000 1.019 11 S HN 0.530 nan 8.310 nan 0.000 0.480 12 V N 3.356 123.361 119.914 0.150 0.000 2.409 12 V HA 0.410 4.549 4.120 0.030 0.000 0.290 12 V C 0.226 176.379 176.094 0.099 0.000 1.017 12 V CA -0.905 61.459 62.300 0.106 0.000 0.841 12 V CB 1.519 33.381 31.823 0.065 0.000 1.003 12 V HN 0.978 nan 8.190 nan 0.000 0.426 13 S N 4.822 120.586 115.700 0.107 0.000 2.585 13 S HA 0.598 5.086 4.470 0.030 0.000 0.273 13 S C 0.173 174.805 174.600 0.054 0.000 1.339 13 S CA -0.676 57.581 58.200 0.094 0.000 1.028 13 S CB 0.637 63.914 63.200 0.130 0.000 0.906 13 S HN 0.929 nan 8.310 nan 0.000 0.528 14 R N -0.607 119.921 120.500 0.046 0.000 2.734 14 R HA 0.350 4.708 4.340 0.030 0.000 0.242 14 R C -3.425 172.891 176.300 0.026 0.000 1.617 14 R CA -1.520 54.595 56.100 0.025 0.000 1.572 14 R CB -0.259 30.055 30.300 0.023 0.000 1.477 14 R HN 0.342 nan 8.270 nan 0.000 0.707 15 P HA 0.034 nan 4.420 nan 0.000 0.262 15 P C 0.949 178.261 177.300 0.019 0.000 1.182 15 P CA 1.680 64.797 63.100 0.029 0.000 0.761 15 P CB 0.922 32.643 31.700 0.034 0.000 0.795 16 G N 3.161 111.972 108.800 0.018 0.000 2.195 16 G HA2 -0.282 3.697 3.960 0.030 0.000 0.246 16 G HA3 -0.282 3.697 3.960 0.030 0.000 0.246 16 G C 0.560 175.467 174.900 0.012 0.000 0.984 16 G CA -0.313 44.795 45.100 0.013 0.000 0.633 16 G HN 0.574 nan 8.290 nan 0.000 0.525 17 R N 0.180 120.689 120.500 0.015 0.000 2.776 17 R HA 0.497 4.855 4.340 0.030 0.000 0.391 17 R C 1.105 177.417 176.300 0.020 0.000 1.116 17 R CA 0.348 56.457 56.100 0.014 0.000 1.056 17 R CB 0.598 30.905 30.300 0.011 0.000 1.369 17 R HN 1.451 nan 8.270 nan 0.000 0.590 18 G N 1.157 109.970 108.800 0.021 0.000 2.632 18 G HA2 -0.233 3.745 3.960 0.030 0.000 0.224 18 G HA3 -0.233 3.745 3.960 0.030 0.000 0.224 18 G C -0.595 174.325 174.900 0.033 0.000 1.341 18 G CA -0.742 44.373 45.100 0.025 0.000 0.880 18 G HN 0.194 nan 8.290 nan 0.000 0.566 19 E N 1.232 121.456 120.200 0.039 0.000 2.349 19 E HA 0.429 4.797 4.350 0.030 0.000 0.262 19 E C -2.048 174.592 176.600 0.067 0.000 1.088 19 E CA -1.401 55.028 56.400 0.049 0.000 0.899 19 E CB 0.277 30.006 29.700 0.048 0.000 1.044 19 E HN 0.255 nan 8.360 nan 0.000 0.420 20 P HA 0.000 nan 4.420 nan 0.000 0.264 20 P C -0.136 177.247 177.300 0.139 0.000 1.193 20 P CA 0.315 63.477 63.100 0.104 0.000 0.763 20 P CB 0.352 32.122 31.700 0.116 0.000 0.810 21 R N 3.381 123.960 120.500 0.132 0.000 2.489 21 R HA 0.245 4.604 4.340 0.030 0.000 0.287 21 R C -0.916 175.530 176.300 0.245 0.000 1.053 21 R CA -0.101 56.092 56.100 0.154 0.000 1.036 21 R CB -0.090 30.266 30.300 0.093 0.000 0.966 21 R HN 0.346 nan 8.270 nan 0.000 0.432 22 F N 6.587 126.611 119.950 0.124 0.000 2.449 22 F HA 0.494 5.040 4.527 0.032 0.000 0.342 22 F C -1.199 174.724 175.800 0.204 0.000 1.127 22 F CA -0.910 57.191 58.000 0.170 0.000 0.975 22 F CB 0.859 39.979 39.000 0.200 0.000 1.146 22 F HN 0.347 nan 8.300 nan 0.000 0.444 23 I N 5.295 125.612 120.570 -0.422 0.000 2.466 23 I HA 0.379 4.567 4.170 0.030 0.000 0.289 23 I C -0.517 175.268 176.117 -0.554 0.000 1.026 23 I CA -0.565 60.515 61.300 -0.367 0.000 1.078 23 I CB 2.317 40.233 38.000 -0.140 0.000 1.249 23 I HN 0.580 nan 8.210 nan 0.000 0.429 24 T N 6.193 120.476 114.554 -0.452 0.000 2.893 24 T HA 0.773 5.141 4.350 0.030 0.000 0.293 24 T C -1.077 173.553 174.700 -0.116 0.000 1.027 24 T CA -0.503 61.404 62.100 -0.322 0.000 0.988 24 T CB 1.352 70.014 68.868 -0.343 0.000 1.043 24 T HN 0.422 nan 8.240 nan 0.000 0.461 25 V N 1.555 121.434 119.914 -0.058 0.000 2.876 25 V HA 1.037 5.175 4.120 0.030 0.000 0.312 25 V C 0.149 176.258 176.094 0.024 0.000 1.085 25 V CA -0.806 61.479 62.300 -0.025 0.000 0.945 25 V CB 1.656 33.489 31.823 0.016 0.000 1.017 25 V HN 1.108 nan 8.190 nan 0.000 0.428 26 G N 1.591 110.256 108.800 -0.226 0.000 2.452 26 G HA2 0.709 4.687 3.960 0.030 0.000 0.324 26 G HA3 0.709 4.687 3.960 0.030 0.000 0.324 26 G C -1.912 172.833 174.900 -0.259 0.000 1.214 26 G CA -0.675 44.174 45.100 -0.418 0.000 0.947 26 G HN 0.688 nan 8.290 nan 0.000 0.478 27 Y N 0.275 120.677 120.300 0.170 0.000 2.499 27 Y HA 0.527 5.095 4.550 0.029 0.000 0.347 27 Y C -0.095 176.079 175.900 0.458 0.000 0.987 27 Y CA -0.827 57.531 58.100 0.430 0.000 1.044 27 Y CB 2.981 41.649 38.460 0.346 0.000 1.245 27 Y HN 0.360 nan 8.280 nan 0.000 0.461 28 V N 4.136 124.395 119.914 0.576 0.000 2.384 28 V HA 0.258 4.396 4.120 0.030 0.000 0.287 28 V C -0.218 176.104 176.094 0.380 0.000 1.020 28 V CA -0.766 61.726 62.300 0.320 0.000 0.850 28 V CB 0.932 32.799 31.823 0.075 0.000 0.987 28 V HN 0.987 nan 8.190 nan 0.000 0.436 29 D N 3.340 123.924 120.400 0.307 0.000 3.740 29 D HA -0.244 4.415 4.640 0.030 0.000 0.147 29 D C 0.476 176.970 176.300 0.322 0.000 0.885 29 D CA 1.839 56.002 54.000 0.271 0.000 1.051 29 D CB -0.281 40.697 40.800 0.296 0.000 0.480 29 D HN 0.723 nan 8.370 nan 0.000 0.469 30 D N 0.740 121.359 120.400 0.365 0.000 2.427 30 D HA 0.129 4.787 4.640 0.030 0.000 0.224 30 D C -0.256 176.508 176.300 0.772 0.000 1.157 30 D CA 0.367 54.646 54.000 0.465 0.000 0.828 30 D CB 0.142 41.090 40.800 0.247 0.000 0.974 30 D HN 0.052 nan 8.370 nan 0.000 0.498 31 T N 1.607 116.600 114.554 0.731 0.000 2.770 31 T HA 0.257 4.625 4.350 0.030 0.000 0.297 31 T C 0.112 175.048 174.700 0.393 0.000 0.997 31 T CA -0.631 61.806 62.100 0.561 0.000 0.949 31 T CB 1.598 70.777 68.868 0.518 0.000 0.941 31 T HN 0.004 nan 8.240 nan 0.000 0.457 32 L N 5.272 126.510 121.223 0.025 0.000 2.462 32 L HA 0.338 4.697 4.340 0.030 0.000 0.272 32 L C 0.378 177.185 176.870 -0.105 0.000 1.166 32 L CA 0.402 54.966 54.840 -0.460 0.000 0.880 32 L CB -0.174 41.580 42.059 -0.508 0.000 1.142 32 L HN 0.734 nan 8.230 nan 0.000 0.473 33 F N 5.091 124.870 119.950 -0.285 0.000 2.778 33 F HA 0.507 5.051 4.527 0.029 0.000 0.314 33 F C -0.281 175.407 175.800 -0.186 0.000 1.073 33 F CA 0.042 57.852 58.000 -0.318 0.000 1.218 33 F CB -0.182 38.545 39.000 -0.454 0.000 1.037 33 F HN 0.221 nan 8.300 nan 0.000 0.594 34 V N 0.687 120.191 119.914 -0.683 0.000 3.049 34 V HA 0.903 5.041 4.120 0.030 0.000 0.309 34 V C -1.146 174.812 176.094 -0.226 0.000 1.148 34 V CA -1.107 60.987 62.300 -0.344 0.000 0.990 34 V CB 1.908 33.552 31.823 -0.298 0.000 1.039 34 V HN 0.588 nan 8.190 nan 0.000 0.430 35 R N 2.249 122.710 120.500 -0.065 0.000 2.707 35 R HA 0.876 5.234 4.340 0.030 0.000 0.272 35 R C -1.897 174.466 176.300 0.104 0.000 1.011 35 R CA -0.617 55.468 56.100 -0.025 0.000 0.893 35 R CB 1.747 32.001 30.300 -0.077 0.000 1.233 35 R HN 1.051 nan 8.270 nan 0.000 0.464 36 F N 1.463 121.377 119.950 -0.061 0.000 2.574 36 F HA 0.516 5.061 4.527 0.030 0.000 0.313 36 F C -1.724 174.042 175.800 -0.056 0.000 1.130 36 F CA -0.799 57.194 58.000 -0.010 0.000 0.936 36 F CB 2.359 41.406 39.000 0.078 0.000 1.219 36 F HN 0.737 nan 8.300 nan 0.000 0.445 37 D N 2.783 122.960 120.400 -0.372 0.000 2.620 37 D HA 0.204 4.862 4.640 0.030 0.000 0.252 37 D C 0.556 176.672 176.300 -0.307 0.000 1.207 37 D CA -0.026 53.854 54.000 -0.202 0.000 0.884 37 D CB 2.146 42.852 40.800 -0.155 0.000 1.262 37 D HN 0.525 nan 8.370 nan 0.000 0.552 38 S N 2.409 118.135 115.700 0.042 0.000 2.469 38 S HA -0.142 4.346 4.470 0.030 0.000 0.238 38 S C 0.894 175.500 174.600 0.009 0.000 0.998 38 S CA 0.737 59.009 58.200 0.120 0.000 0.957 38 S CB 0.099 63.511 63.200 0.354 0.000 0.764 38 S HN 0.378 nan 8.310 nan 0.000 0.514 39 D N 1.976 122.365 120.400 -0.019 0.000 2.340 39 D HA 0.418 5.076 4.640 0.030 0.000 0.220 39 D C 0.791 177.050 176.300 -0.067 0.000 1.039 39 D CA 0.398 54.381 54.000 -0.027 0.000 0.866 39 D CB 0.066 40.859 40.800 -0.011 0.000 0.913 39 D HN 0.598 nan 8.370 nan 0.000 0.523 40 A N 0.488 123.232 122.820 -0.126 0.000 2.466 40 A HA 0.419 4.757 4.320 0.030 0.000 0.238 40 A C 1.712 179.233 177.584 -0.104 0.000 1.074 40 A CA 0.391 52.347 52.037 -0.136 0.000 0.774 40 A CB 0.501 19.375 19.000 -0.210 0.000 1.015 40 A HN 0.156 nan 8.150 nan 0.000 0.498 41 A N 1.336 124.107 122.820 -0.082 0.000 1.892 41 A HA 0.027 4.366 4.320 0.030 0.000 0.218 41 A C 1.611 179.160 177.584 -0.057 0.000 1.188 41 A CA 2.228 54.230 52.037 -0.058 0.000 0.631 41 A CB -0.402 18.568 19.000 -0.050 0.000 0.822 41 A HN 1.527 nan 8.150 nan 0.000 0.447 42 S N 0.486 116.141 115.700 -0.075 0.000 2.252 42 S HA 0.510 4.998 4.470 0.030 0.000 0.187 42 S C -3.038 171.499 174.600 -0.106 0.000 1.587 42 S CA -1.606 56.556 58.200 -0.063 0.000 1.215 42 S CB 0.247 63.420 63.200 -0.044 0.000 1.085 42 S HN 0.116 nan 8.310 nan 0.000 0.466 43 P HA 0.281 nan 4.420 nan 0.000 0.262 43 P C -0.443 176.751 177.300 -0.176 0.000 1.199 43 P CA 0.149 63.024 63.100 -0.376 0.000 0.763 43 P CB 0.309 31.760 31.700 -0.416 0.000 0.790 44 R N 1.584 121.969 120.500 -0.192 0.000 2.739 44 R HA 0.266 4.624 4.340 0.030 0.000 0.271 44 R C -0.569 175.898 176.300 0.278 0.000 1.010 44 R CA -0.989 55.217 56.100 0.177 0.000 0.897 44 R CB 2.050 32.401 30.300 0.085 0.000 1.236 44 R HN 0.424 nan 8.270 nan 0.000 0.466 45 E N 1.882 122.374 120.200 0.487 0.000 2.366 45 E HA 0.008 4.376 4.350 0.030 0.000 0.266 45 E C -0.913 175.836 176.600 0.249 0.000 1.015 45 E CA 0.341 56.996 56.400 0.424 0.000 0.906 45 E CB 0.725 30.687 29.700 0.437 0.000 0.979 45 E HN 0.291 nan 8.360 nan 0.000 0.443 46 E N 5.549 125.813 120.200 0.107 0.000 2.212 46 E HA 0.323 4.691 4.350 0.030 0.000 0.268 46 E C -2.311 174.233 176.600 -0.093 0.000 0.902 46 E CA -2.394 53.931 56.400 -0.125 0.000 0.779 46 E CB 1.732 31.351 29.700 -0.136 0.000 1.172 46 E HN 0.464 nan 8.360 nan 0.000 0.409 47 P HA 0.089 nan 4.420 nan 0.000 0.271 47 P C -0.128 177.097 177.300 -0.126 0.000 1.216 47 P CA -0.209 62.841 63.100 -0.084 0.000 0.776 47 P CB 0.978 32.564 31.700 -0.190 0.000 0.881 48 R N 0.628 121.049 120.500 -0.132 0.000 2.541 48 R HA 0.470 4.828 4.340 0.030 0.000 0.332 48 R C 0.080 176.260 176.300 -0.200 0.000 0.951 48 R CA -0.218 55.785 56.100 -0.160 0.000 1.136 48 R CB 0.768 30.970 30.300 -0.164 0.000 1.449 48 R HN 0.568 nan 8.270 nan 0.000 0.531 49 A N 1.153 123.783 122.820 -0.317 0.000 2.475 49 A HA 0.609 4.947 4.320 0.030 0.000 0.301 49 A C -2.099 175.184 177.584 -0.502 0.000 1.059 49 A CA -1.235 50.509 52.037 -0.489 0.000 0.710 49 A CB 1.870 20.315 19.000 -0.925 0.000 1.288 49 A HN -0.185 nan 8.150 nan 0.000 0.408 50 P HA -0.137 nan 4.420 nan 0.000 0.217 50 P C 1.234 178.484 177.300 -0.082 0.000 1.150 50 P CA 1.502 64.520 63.100 -0.137 0.000 0.832 50 P CB -0.147 31.548 31.700 -0.010 0.000 0.787 51 W N -0.750 120.568 121.300 0.030 0.000 2.678 51 W HA 0.114 4.792 4.660 0.029 0.000 0.256 51 W C 1.356 177.896 176.519 0.036 0.000 1.280 51 W CA -0.240 57.118 57.345 0.023 0.000 1.345 51 W CB -1.309 28.149 29.460 -0.003 0.000 1.118 51 W HN -0.135 nan 8.180 nan 0.000 0.629 52 I N 1.591 122.047 120.570 -0.190 0.000 3.226 52 I HA -0.044 4.144 4.170 0.030 0.000 0.277 52 I C 2.214 178.447 176.117 0.194 0.000 1.243 52 I CA 0.999 62.277 61.300 -0.036 0.000 1.459 52 I CB -0.253 37.644 38.000 -0.171 0.000 1.093 52 I HN -0.141 nan 8.210 nan 0.000 0.453 53 E N 0.282 120.568 120.200 0.143 0.000 2.204 53 E HA -0.289 4.079 4.350 0.030 0.000 0.195 53 E C 1.882 178.620 176.600 0.230 0.000 0.990 53 E CA 1.269 57.785 56.400 0.193 0.000 0.821 53 E CB -0.123 29.603 29.700 0.043 0.000 0.750 53 E HN 0.702 nan 8.360 nan 0.000 0.477 54 Q N 0.960 120.863 119.800 0.172 0.000 2.364 54 Q HA -0.053 4.305 4.340 0.030 0.000 0.207 54 Q C 0.160 176.253 176.000 0.156 0.000 0.970 54 Q CA 0.582 56.473 55.803 0.148 0.000 0.888 54 Q CB -0.016 28.793 28.738 0.118 0.000 0.951 54 Q HN 0.044 nan 8.270 nan 0.000 0.469 55 E N 1.810 122.094 120.200 0.139 0.000 2.392 55 E HA 0.152 4.520 4.350 0.030 0.000 0.264 55 E C 0.273 177.014 176.600 0.235 0.000 1.024 55 E CA 0.556 56.949 56.400 -0.011 0.000 0.903 55 E CB 0.709 29.982 29.700 -0.712 0.000 0.963 55 E HN 0.372 nan 8.360 nan 0.000 0.432 56 G N 2.619 111.538 108.800 0.199 0.000 2.616 56 G HA2 0.169 4.147 3.960 0.030 0.000 0.268 56 G HA3 0.169 4.147 3.960 0.030 0.000 0.268 56 G C -1.623 173.512 174.900 0.391 0.000 1.213 56 G CA -0.993 44.270 45.100 0.272 0.000 0.926 56 G HN 0.282 nan 8.290 nan 0.000 0.523 57 P HA -0.071 nan 4.420 nan 0.000 0.218 57 P C 1.359 178.829 177.300 0.283 0.000 1.148 57 P CA 1.135 64.438 63.100 0.338 0.000 0.822 57 P CB 0.265 32.089 31.700 0.208 0.000 0.784 58 E N -1.711 118.618 120.200 0.215 0.000 2.077 58 E HA -0.209 4.159 4.350 0.030 0.000 0.193 58 E C 1.927 178.606 176.600 0.131 0.000 0.989 58 E CA 1.018 57.512 56.400 0.155 0.000 0.800 58 E CB -1.202 28.581 29.700 0.138 0.000 0.746 58 E HN 0.355 nan 8.360 nan 0.000 0.452 59 Y N -0.538 119.763 120.300 0.002 0.000 2.097 59 Y HA -0.268 4.300 4.550 0.030 0.000 0.282 59 Y C 1.676 177.456 175.900 -0.200 0.000 1.152 59 Y CA 1.802 59.800 58.100 -0.170 0.000 1.136 59 Y CB -0.369 37.897 38.460 -0.323 0.000 0.975 59 Y HN 0.075 nan 8.280 nan 0.000 0.498 60 W N 0.735 122.193 121.300 0.263 0.000 2.402 60 W HA -0.144 4.534 4.660 0.030 0.000 0.286 60 W C 2.124 178.670 176.519 0.046 0.000 1.221 60 W CA 0.917 58.358 57.345 0.161 0.000 1.257 60 W CB -0.301 29.277 29.460 0.196 0.000 1.120 60 W HN 0.081 nan 8.180 nan 0.000 0.551 61 D N -0.197 120.343 120.400 0.232 0.000 2.097 61 D HA -0.169 4.490 4.640 0.030 0.000 0.195 61 D C 2.065 178.383 176.300 0.029 0.000 0.989 61 D CA 1.256 55.332 54.000 0.127 0.000 0.827 61 D CB -0.557 40.307 40.800 0.107 0.000 0.966 61 D HN 0.123 nan 8.370 nan 0.000 0.456 62 R N 0.843 121.313 120.500 -0.050 0.000 2.073 62 R HA -0.123 4.236 4.340 0.030 0.000 0.234 62 R C 1.871 178.062 176.300 -0.183 0.000 1.134 62 R CA 1.096 57.119 56.100 -0.129 0.000 0.952 62 R CB 0.085 30.273 30.300 -0.186 0.000 0.850 62 R HN 0.062 nan 8.270 nan 0.000 0.433 63 E N -0.080 119.961 120.200 -0.265 0.000 2.085 63 E HA -0.152 4.216 4.350 0.030 0.000 0.194 63 E C 1.957 178.502 176.600 -0.092 0.000 0.994 63 E CA 1.850 58.103 56.400 -0.246 0.000 0.801 63 E CB -0.339 29.169 29.700 -0.319 0.000 0.743 63 E HN 0.398 nan 8.360 nan 0.000 0.453 64 T N 1.407 115.979 114.554 0.029 0.000 2.746 64 T HA -0.179 4.189 4.350 0.030 0.000 0.267 64 T C 1.974 176.660 174.700 -0.025 0.000 1.039 64 T CA 1.335 63.491 62.100 0.094 0.000 1.142 64 T CB -0.165 68.826 68.868 0.205 0.000 0.866 64 T HN 0.199 nan 8.240 nan 0.000 0.444 65 Q N -0.002 119.775 119.800 -0.037 0.000 2.096 65 Q HA -0.073 4.285 4.340 0.030 0.000 0.204 65 Q C 2.303 178.225 176.000 -0.130 0.000 0.982 65 Q CA 1.359 57.122 55.803 -0.066 0.000 0.850 65 Q CB -0.282 28.421 28.738 -0.059 0.000 0.901 65 Q HN 0.535 nan 8.270 nan 0.000 0.422 66 I N -0.489 119.986 120.570 -0.158 0.000 2.202 66 I HA -0.346 3.843 4.170 0.030 0.000 0.242 66 I C 2.411 178.392 176.117 -0.226 0.000 1.091 66 I CA 0.665 61.854 61.300 -0.185 0.000 1.368 66 I CB -0.267 37.616 38.000 -0.196 0.000 1.058 66 I HN 0.354 nan 8.210 nan 0.000 0.410 67 C N 0.902 120.027 119.300 -0.293 0.000 2.413 67 C HA -0.176 4.302 4.460 0.030 0.000 0.276 67 C C 2.773 177.386 174.990 -0.628 0.000 1.236 67 C CA 0.966 59.692 59.018 -0.486 0.000 1.735 67 C CB -0.963 26.187 27.740 -0.984 0.000 2.031 67 C HN 0.424 nan 8.230 nan 0.000 0.474 68 K N 0.912 121.026 120.400 -0.477 0.000 2.057 68 K HA -0.117 4.221 4.320 0.030 0.000 0.207 68 K C 2.237 178.682 176.600 -0.259 0.000 1.049 68 K CA 1.601 57.730 56.287 -0.263 0.000 0.931 68 K CB -0.324 32.136 32.500 -0.067 0.000 0.714 68 K HN 0.502 nan 8.250 nan 0.000 0.440 69 A N 1.686 124.366 122.820 -0.233 0.000 1.930 69 A HA -0.195 4.143 4.320 0.030 0.000 0.217 69 A C 2.047 179.475 177.584 -0.260 0.000 1.175 69 A CA 1.685 53.601 52.037 -0.200 0.000 0.627 69 A CB -0.284 18.620 19.000 -0.159 0.000 0.815 69 A HN 0.122 nan 8.150 nan 0.000 0.443 70 K N 0.389 120.586 120.400 -0.339 0.000 2.057 70 K HA 0.032 4.370 4.320 0.030 0.000 0.207 70 K C 1.967 178.167 176.600 -0.667 0.000 1.049 70 K CA 1.644 57.695 56.287 -0.394 0.000 0.931 70 K CB -0.597 31.742 32.500 -0.269 0.000 0.714 70 K HN 0.295 nan 8.250 nan 0.000 0.440 71 A N 0.709 122.886 122.820 -1.072 0.000 1.908 71 A HA -0.242 4.096 4.320 0.030 0.000 0.218 71 A C 2.133 179.481 177.584 -0.393 0.000 1.181 71 A CA 1.877 53.302 52.037 -1.020 0.000 0.627 71 A CB -0.622 17.946 19.000 -0.719 0.000 0.818 71 A HN 0.544 nan 8.150 nan 0.000 0.445 72 Q N -1.051 118.580 119.800 -0.280 0.000 2.050 72 Q HA -0.130 4.228 4.340 0.030 0.000 0.202 72 Q C 2.243 178.165 176.000 -0.130 0.000 0.980 72 Q CA 1.939 57.650 55.803 -0.153 0.000 0.840 72 Q CB -0.456 28.210 28.738 -0.119 0.000 0.898 72 Q HN 0.684 nan 8.270 nan 0.000 0.424 73 T N 1.188 115.653 114.554 -0.149 0.000 2.746 73 T HA -0.158 4.211 4.350 0.030 0.000 0.267 73 T C 1.168 175.825 174.700 -0.072 0.000 1.039 73 T CA 1.563 63.605 62.100 -0.097 0.000 1.142 73 T CB -0.344 68.471 68.868 -0.088 0.000 0.866 73 T HN 0.214 nan 8.240 nan 0.000 0.444 74 D N 0.738 121.085 120.400 -0.088 0.000 2.123 74 D HA -0.043 4.616 4.640 0.030 0.000 0.196 74 D C 2.403 178.697 176.300 -0.009 0.000 0.992 74 D CA 0.938 54.930 54.000 -0.013 0.000 0.833 74 D CB -0.155 40.663 40.800 0.030 0.000 0.954 74 D HN 0.313 nan 8.370 nan 0.000 0.455 75 R N 0.244 120.724 120.500 -0.032 0.000 2.075 75 R HA -0.072 4.287 4.340 0.030 0.000 0.232 75 R C 2.219 178.496 176.300 -0.038 0.000 1.126 75 R CA 1.076 57.167 56.100 -0.016 0.000 0.963 75 R CB -0.130 30.160 30.300 -0.016 0.000 0.858 75 R HN 0.275 nan 8.270 nan 0.000 0.435 76 E N 0.665 120.831 120.200 -0.056 0.000 2.072 76 E HA -0.196 4.172 4.350 0.030 0.000 0.191 76 E C 1.097 177.631 176.600 -0.110 0.000 0.985 76 E CA 1.418 57.774 56.400 -0.073 0.000 0.801 76 E CB 0.127 29.786 29.700 -0.067 0.000 0.750 76 E HN 0.226 nan 8.360 nan 0.000 0.452 77 D N 0.554 120.891 120.400 -0.104 0.000 2.117 77 D HA -0.164 4.494 4.640 0.030 0.000 0.197 77 D C 2.108 178.278 176.300 -0.217 0.000 0.987 77 D CA 0.771 54.673 54.000 -0.163 0.000 0.829 77 D CB -0.240 40.498 40.800 -0.103 0.000 0.961 77 D HN 0.254 nan 8.370 nan 0.000 0.460 78 L N 0.435 121.588 121.223 -0.116 0.000 2.042 78 L HA -0.157 4.201 4.340 0.030 0.000 0.210 78 L C 2.624 179.417 176.870 -0.128 0.000 1.076 78 L CA 1.166 55.955 54.840 -0.084 0.000 0.749 78 L CB -0.179 41.905 42.059 0.041 0.000 0.893 78 L HN -0.034 nan 8.230 nan 0.000 0.432 79 R N -0.898 119.532 120.500 -0.116 0.000 2.081 79 R HA -0.128 4.230 4.340 0.030 0.000 0.235 79 R C 2.262 178.436 176.300 -0.210 0.000 1.131 79 R CA 1.849 57.877 56.100 -0.120 0.000 0.960 79 R CB -0.696 29.552 30.300 -0.086 0.000 0.856 79 R HN 0.329 nan 8.270 nan 0.000 0.436 80 T N 1.804 116.175 114.554 -0.306 0.000 2.720 80 T HA -0.115 4.253 4.350 0.030 0.000 0.268 80 T C 1.888 176.138 174.700 -0.750 0.000 1.037 80 T CA 1.159 62.941 62.100 -0.530 0.000 1.144 80 T CB -0.168 68.342 68.868 -0.596 0.000 0.864 80 T HN 0.130 nan 8.240 nan 0.000 0.444 81 L N 0.401 121.245 121.223 -0.631 0.000 2.131 81 L HA -0.020 4.339 4.340 0.030 0.000 0.210 81 L C 2.430 179.150 176.870 -0.250 0.000 1.092 81 L CA 0.873 55.362 54.840 -0.585 0.000 0.759 81 L CB -0.623 40.866 42.059 -0.949 0.000 0.903 81 L HN 0.257 nan 8.230 nan 0.000 0.435 82 L N -0.673 120.428 121.223 -0.204 0.000 2.042 82 L HA -0.234 4.124 4.340 0.030 0.000 0.210 82 L C 2.877 179.730 176.870 -0.029 0.000 1.076 82 L CA 1.373 56.167 54.840 -0.076 0.000 0.749 82 L CB -0.548 41.475 42.059 -0.060 0.000 0.893 82 L HN 0.257 nan 8.230 nan 0.000 0.432 83 R N -1.063 119.379 120.500 -0.097 0.000 2.066 83 R HA -0.160 4.198 4.340 0.030 0.000 0.232 83 R C 2.346 178.682 176.300 0.060 0.000 1.131 83 R CA 1.304 57.385 56.100 -0.033 0.000 0.955 83 R CB -0.473 29.788 30.300 -0.065 0.000 0.851 83 R HN 0.245 nan 8.270 nan 0.000 0.432 84 Y N -0.548 119.648 120.300 -0.174 0.000 2.256 84 Y HA -0.193 4.375 4.550 0.030 0.000 0.288 84 Y C 1.372 177.030 175.900 -0.403 0.000 1.155 84 Y CA 0.744 58.650 58.100 -0.325 0.000 1.203 84 Y CB -0.430 37.742 38.460 -0.480 0.000 0.980 84 Y HN 0.118 nan 8.280 nan 0.000 0.530 85 Y N -0.313 120.058 120.300 0.118 0.000 2.584 85 Y HA 0.197 4.765 4.550 0.031 0.000 0.254 85 Y C 0.336 176.275 175.900 0.065 0.000 1.177 85 Y CA -0.803 57.354 58.100 0.096 0.000 1.216 85 Y CB -0.319 38.218 38.460 0.129 0.000 1.172 85 Y HN 0.046 nan 8.280 nan 0.000 0.529 86 N N 1.380 120.165 118.700 0.142 0.000 2.740 86 N HA -0.226 4.532 4.740 0.030 0.000 0.248 86 N C -0.682 174.892 175.510 0.106 0.000 1.062 86 N CA 0.786 53.895 53.050 0.098 0.000 0.704 86 N CB -1.280 37.256 38.487 0.083 0.000 0.968 86 N HN 0.550 nan 8.380 nan 0.000 0.547 87 Q N -0.222 119.642 119.800 0.107 0.000 2.226 87 Q HA 0.462 4.820 4.340 0.030 0.000 0.256 87 Q C 0.207 176.259 176.000 0.087 0.000 0.962 87 Q CA -0.525 55.341 55.803 0.105 0.000 0.887 87 Q CB 1.705 30.494 28.738 0.084 0.000 1.282 87 Q HN 0.225 nan 8.270 nan 0.000 0.449 88 S N 0.533 116.298 115.700 0.109 0.000 2.579 88 S HA -0.020 4.468 4.470 0.030 0.000 0.275 88 S C 0.534 175.201 174.600 0.112 0.000 1.345 88 S CA -0.087 58.169 58.200 0.094 0.000 1.031 88 S CB 0.491 63.743 63.200 0.087 0.000 0.892 88 S HN 0.607 nan 8.310 nan 0.000 0.529 89 E N 2.342 122.589 120.200 0.078 0.000 2.502 89 E HA 0.052 4.420 4.350 0.030 0.000 0.194 89 E C 1.635 178.284 176.600 0.081 0.000 1.062 89 E CA 0.495 56.942 56.400 0.078 0.000 0.867 89 E CB -0.050 29.678 29.700 0.046 0.000 0.888 89 E HN 0.687 nan 8.360 nan 0.000 0.510 90 A N 1.333 124.198 122.820 0.076 0.000 2.021 90 A HA 0.148 4.486 4.320 0.030 0.000 0.216 90 A C 1.410 179.016 177.584 0.037 0.000 1.163 90 A CA 0.662 52.729 52.037 0.049 0.000 0.676 90 A CB -0.017 19.005 19.000 0.036 0.000 0.818 90 A HN 0.223 nan 8.150 nan 0.000 0.453 91 G N -0.725 108.109 108.800 0.056 0.000 2.477 91 G HA2 0.422 4.401 3.960 0.030 0.000 0.304 91 G HA3 0.422 4.401 3.960 0.030 0.000 0.304 91 G C -0.149 174.673 174.900 -0.129 0.000 1.175 91 G CA 0.240 45.303 45.100 -0.062 0.000 0.907 91 G HN 0.224 nan 8.290 nan 0.000 0.509 92 S N -0.072 115.477 115.700 -0.252 0.000 2.513 92 S HA 0.484 4.972 4.470 0.030 0.000 0.276 92 S C -0.423 173.891 174.600 -0.477 0.000 1.254 92 S CA -0.680 57.392 58.200 -0.214 0.000 1.053 92 S CB 0.110 63.233 63.200 -0.127 0.000 0.958 92 S HN 0.564 nan 8.310 nan 0.000 0.491 93 H N 1.861 120.926 119.070 -0.007 0.000 2.894 93 H HA 0.467 5.041 4.556 0.031 0.000 0.368 93 H C -0.736 174.582 175.328 -0.016 0.000 1.181 93 H CA -0.619 55.392 56.048 -0.061 0.000 1.146 93 H CB 1.949 31.719 29.762 0.012 0.000 1.839 93 H HN 0.523 nan 8.280 nan 0.000 0.557 94 T N 2.331 116.912 114.554 0.044 0.000 2.848 94 T HA 0.327 4.696 4.350 0.030 0.000 0.285 94 T C -0.701 174.100 174.700 0.167 0.000 0.995 94 T CA -0.643 61.504 62.100 0.078 0.000 0.970 94 T CB 1.426 70.302 68.868 0.014 0.000 0.976 94 T HN 0.181 nan 8.240 nan 0.000 0.441 95 L N 3.611 124.969 121.223 0.225 0.000 2.349 95 L HA 0.565 4.923 4.340 0.030 0.000 0.278 95 L C -0.835 176.175 176.870 0.233 0.000 0.996 95 L CA -0.194 54.806 54.840 0.268 0.000 0.825 95 L CB 1.572 43.781 42.059 0.249 0.000 1.243 95 L HN 0.638 nan 8.230 nan 0.000 0.412 96 Q N 4.162 124.097 119.800 0.224 0.000 2.377 96 Q HA 0.544 4.902 4.340 0.030 0.000 0.271 96 Q C -1.120 174.963 176.000 0.137 0.000 1.077 96 Q CA -0.700 55.221 55.803 0.196 0.000 0.820 96 Q CB 2.661 31.501 28.738 0.170 0.000 1.347 96 Q HN 0.686 nan 8.270 nan 0.000 0.444 97 N N 2.204 120.965 118.700 0.102 0.000 2.369 97 N HA 0.372 5.130 4.740 0.030 0.000 0.287 97 N C -1.775 173.813 175.510 0.129 0.000 1.067 97 N CA -0.340 52.634 53.050 -0.126 0.000 0.888 97 N CB 1.670 39.907 38.487 -0.418 0.000 1.616 97 N HN 0.487 nan 8.380 nan 0.000 0.482 98 M N 4.106 123.721 119.600 0.026 0.000 2.393 98 M HA 0.400 4.899 4.480 0.030 0.000 0.316 98 M C -1.901 174.434 176.300 0.058 0.000 1.087 98 M CA -0.425 54.861 55.300 -0.024 0.000 0.937 98 M CB 1.301 33.861 32.600 -0.067 0.000 1.668 98 M HN 0.661 nan 8.290 nan 0.000 0.438 99 Y N 1.528 121.854 120.300 0.043 0.000 2.625 99 Y HA 0.927 5.495 4.550 0.031 0.000 0.338 99 Y C -0.559 175.484 175.900 0.239 0.000 1.123 99 Y CA -0.348 57.871 58.100 0.198 0.000 1.046 99 Y CB 1.158 39.806 38.460 0.313 0.000 1.299 99 Y HN 0.987 nan 8.280 nan 0.000 0.464 100 G N -0.610 108.540 108.800 0.582 0.000 2.343 100 G HA2 0.456 4.434 3.960 0.030 0.000 0.289 100 G HA3 0.456 4.434 3.960 0.030 0.000 0.289 100 G C -1.663 173.519 174.900 0.470 0.000 1.295 100 G CA -0.458 44.910 45.100 0.446 0.000 0.869 100 G HN 1.738 nan 8.290 nan 0.000 0.522 101 c N -0.893 117.916 118.600 0.348 0.000 2.888 101 c HA 0.872 5.460 4.570 0.030 0.000 0.308 101 c C -1.321 172.927 174.090 0.263 0.000 1.213 101 c CA -1.258 55.254 56.329 0.305 0.000 1.461 101 c CB 1.643 44.258 42.510 0.174 0.000 1.934 101 c HN 0.751 nan 8.230 nan 0.000 0.474 102 D N 1.417 121.973 120.400 0.260 0.000 2.185 102 D HA 0.630 5.289 4.640 0.030 0.000 0.247 102 D C -0.079 176.291 176.300 0.117 0.000 1.027 102 D CA -0.072 54.043 54.000 0.191 0.000 0.861 102 D CB 2.089 43.016 40.800 0.212 0.000 1.202 102 D HN 0.924 nan 8.370 nan 0.000 0.453 103 V N -1.205 118.772 119.914 0.104 0.000 2.769 103 V HA 0.950 5.088 4.120 0.030 0.000 0.312 103 V C 0.517 176.649 176.094 0.063 0.000 1.061 103 V CA -0.796 61.548 62.300 0.073 0.000 0.931 103 V CB 1.566 33.429 31.823 0.068 0.000 1.010 103 V HN 0.484 nan 8.190 nan 0.000 0.433 104 G N 2.046 110.869 108.800 0.038 0.000 2.543 104 G HA2 0.583 4.561 3.960 0.030 0.000 0.290 104 G HA3 0.583 4.561 3.960 0.030 0.000 0.290 104 G C -1.835 173.085 174.900 0.034 0.000 1.310 104 G CA -1.322 43.792 45.100 0.022 0.000 1.025 104 G HN 0.631 nan 8.290 nan 0.000 0.502 105 P HA -0.039 nan 4.420 nan 0.000 0.222 105 P C 1.193 178.504 177.300 0.018 0.000 1.147 105 P CA 1.257 64.373 63.100 0.026 0.000 0.790 105 P CB 0.173 31.877 31.700 0.007 0.000 0.780 106 D N -1.334 119.071 120.400 0.009 0.000 2.347 106 D HA -0.010 4.649 4.640 0.030 0.000 0.215 106 D C 1.460 177.758 176.300 -0.003 0.000 0.976 106 D CA 1.008 55.008 54.000 -0.000 0.000 0.884 106 D CB -0.965 39.832 40.800 -0.005 0.000 0.915 106 D HN 0.212 nan 8.370 nan 0.000 0.526 107 G N 0.678 109.483 108.800 0.007 0.000 2.148 107 G HA2 -0.312 3.666 3.960 0.030 0.000 0.254 107 G HA3 -0.312 3.666 3.960 0.030 0.000 0.254 107 G C 0.224 175.120 174.900 -0.007 0.000 0.981 107 G CA 0.134 45.234 45.100 0.000 0.000 0.670 107 G HN 0.462 nan 8.290 nan 0.000 0.528 108 R N -0.961 119.537 120.500 -0.004 0.000 2.596 108 R HA 0.627 4.985 4.340 0.030 0.000 0.267 108 R C 0.382 176.682 176.300 0.000 0.000 1.026 108 R CA -1.113 54.982 56.100 -0.008 0.000 1.087 108 R CB 1.048 31.341 30.300 -0.012 0.000 1.132 108 R HN 0.215 nan 8.270 nan 0.000 0.531 109 L N 2.213 123.433 121.223 -0.005 0.000 2.601 109 L HA -0.082 4.276 4.340 0.030 0.000 0.277 109 L C 0.517 177.386 176.870 -0.001 0.000 1.219 109 L CA 0.890 55.730 54.840 0.001 0.000 0.915 109 L CB 0.206 42.258 42.059 -0.012 0.000 1.160 109 L HN 0.651 nan 8.230 nan 0.000 0.494 110 L N 3.484 124.715 121.223 0.012 0.000 2.221 110 L HA 0.236 4.595 4.340 0.030 0.000 0.202 110 L C 0.500 177.356 176.870 -0.023 0.000 1.074 110 L CA 0.082 54.925 54.840 0.004 0.000 0.795 110 L CB 0.082 42.158 42.059 0.027 0.000 0.960 110 L HN 0.739 nan 8.230 nan 0.000 0.458 111 R N -0.681 119.801 120.500 -0.030 0.000 2.633 111 R HA 0.468 4.826 4.340 0.030 0.000 0.255 111 R C -1.050 175.134 176.300 -0.194 0.000 1.106 111 R CA -0.065 55.939 56.100 -0.161 0.000 0.959 111 R CB 1.187 31.361 30.300 -0.209 0.000 1.259 111 R HN -0.011 nan 8.270 nan 0.000 0.453 112 G N 2.241 110.876 108.800 -0.275 0.000 2.454 112 G HA2 0.661 4.639 3.960 0.030 0.000 0.329 112 G HA3 0.661 4.639 3.960 0.030 0.000 0.329 112 G C -1.593 173.127 174.900 -0.299 0.000 1.177 112 G CA -0.410 44.617 45.100 -0.122 0.000 0.951 112 G HN 0.371 nan 8.290 nan 0.000 0.485 113 Y N -0.197 120.211 120.300 0.180 0.000 2.492 113 Y HA 0.580 5.149 4.550 0.031 0.000 0.346 113 Y C -0.262 175.841 175.900 0.337 0.000 0.997 113 Y CA -0.968 57.255 58.100 0.206 0.000 1.025 113 Y CB 2.828 41.384 38.460 0.161 0.000 1.263 113 Y HN 0.646 nan 8.280 nan 0.000 0.454 114 H N 3.341 122.636 119.070 0.375 0.000 3.267 114 H HA 0.241 4.815 4.556 0.031 0.000 0.319 114 H C -1.952 173.635 175.328 0.431 0.000 1.191 114 H CA -0.506 55.776 56.048 0.389 0.000 1.562 114 H CB 1.409 31.363 29.762 0.320 0.000 2.076 114 H HN 0.953 nan 8.280 nan 0.000 0.429 115 Q N 3.890 123.776 119.800 0.143 0.000 2.418 115 Q HA 0.435 4.793 4.340 0.030 0.000 0.282 115 Q C -1.643 174.435 176.000 0.130 0.000 1.044 115 Q CA -1.127 54.850 55.803 0.290 0.000 0.813 115 Q CB 2.836 31.755 28.738 0.302 0.000 1.428 115 Q HN 0.556 nan 8.270 nan 0.000 0.402 116 H N -0.436 118.810 119.070 0.293 0.000 2.690 116 H HA 0.836 5.410 4.556 0.031 0.000 0.368 116 H C -1.332 174.183 175.328 0.312 0.000 1.150 116 H CA -0.220 56.004 56.048 0.292 0.000 1.174 116 H CB 2.380 32.358 29.762 0.361 0.000 1.684 116 H HN 0.849 nan 8.280 nan 0.000 0.538 117 A N 2.137 125.179 122.820 0.371 0.000 2.414 117 A HA 0.518 4.857 4.320 0.030 0.000 0.306 117 A C -2.006 175.768 177.584 0.316 0.000 1.054 117 A CA -0.616 51.617 52.037 0.327 0.000 0.724 117 A CB 1.017 20.152 19.000 0.225 0.000 1.267 117 A HN 0.586 nan 8.150 nan 0.000 0.418 118 Y N 1.506 121.883 120.300 0.129 0.000 2.341 118 Y HA 0.438 5.006 4.550 0.031 0.000 0.338 118 Y C -0.138 175.777 175.900 0.025 0.000 0.965 118 Y CA -0.866 57.250 58.100 0.027 0.000 1.108 118 Y CB 1.083 39.499 38.460 -0.074 0.000 1.180 118 Y HN 0.890 nan 8.280 nan 0.000 0.458 119 D N 4.478 124.665 120.400 -0.355 0.000 2.708 119 D HA -0.187 4.471 4.640 0.030 0.000 0.236 119 D C 1.175 177.402 176.300 -0.122 0.000 1.146 119 D CA 1.899 55.704 54.000 -0.326 0.000 0.662 119 D CB -1.171 39.315 40.800 -0.523 0.000 1.059 119 D HN 1.238 nan 8.370 nan 0.000 0.428 120 G N -0.896 107.887 108.800 -0.029 0.000 2.179 120 G HA2 -0.355 3.624 3.960 0.030 0.000 0.260 120 G HA3 -0.355 3.624 3.960 0.030 0.000 0.260 120 G C 0.269 175.198 174.900 0.049 0.000 0.977 120 G CA 0.761 45.869 45.100 0.014 0.000 0.641 120 G HN 0.478 nan 8.290 nan 0.000 0.533 121 K N 0.997 121.440 120.400 0.072 0.000 2.207 121 K HA 0.343 4.681 4.320 0.030 0.000 0.255 121 K C -0.585 176.130 176.600 0.192 0.000 0.941 121 K CA -0.957 55.397 56.287 0.111 0.000 0.825 121 K CB 1.440 33.994 32.500 0.091 0.000 1.119 121 K HN 0.157 nan 8.250 nan 0.000 0.430 122 D N 1.864 122.374 120.400 0.184 0.000 2.533 122 D HA -0.116 4.542 4.640 0.030 0.000 0.236 122 D C 0.058 176.534 176.300 0.293 0.000 1.137 122 D CA 1.030 55.168 54.000 0.229 0.000 0.867 122 D CB 0.583 41.489 40.800 0.177 0.000 1.170 122 D HN 0.536 nan 8.370 nan 0.000 0.474 123 Y N 3.219 123.644 120.300 0.209 0.000 2.624 123 Y HA 0.354 4.922 4.550 0.030 0.000 0.260 123 Y C 0.204 176.196 175.900 0.154 0.000 1.090 123 Y CA 0.146 58.365 58.100 0.198 0.000 1.347 123 Y CB 0.729 39.324 38.460 0.226 0.000 1.349 123 Y HN 0.389 nan 8.280 nan 0.000 0.502 124 I N 0.794 121.501 120.570 0.229 0.000 2.752 124 I HA 0.650 4.839 4.170 0.030 0.000 0.295 124 I C -1.842 174.552 176.117 0.461 0.000 1.219 124 I CA -1.058 60.341 61.300 0.165 0.000 1.030 124 I CB 2.065 40.005 38.000 -0.101 0.000 1.259 124 I HN 0.203 nan 8.210 nan 0.000 0.423 125 A N 6.313 129.439 122.820 0.510 0.000 2.422 125 A HA 0.631 4.969 4.320 0.030 0.000 0.302 125 A C -1.611 176.336 177.584 0.606 0.000 1.041 125 A CA -0.524 51.845 52.037 0.554 0.000 0.708 125 A CB 1.667 20.876 19.000 0.348 0.000 1.257 125 A HN 0.625 nan 8.150 nan 0.000 0.414 126 L N 2.367 123.891 121.223 0.502 0.000 2.410 126 L HA 0.254 4.612 4.340 0.030 0.000 0.273 126 L C 0.102 176.946 176.870 -0.043 0.000 1.144 126 L CA 0.069 54.849 54.840 -0.099 0.000 0.863 126 L CB -0.032 41.891 42.059 -0.228 0.000 1.140 126 L HN 0.709 nan 8.230 nan 0.000 0.463 127 N N 3.197 121.811 118.700 -0.144 0.000 2.354 127 N HA -0.017 4.741 4.740 0.030 0.000 0.246 127 N C 0.755 176.200 175.510 -0.108 0.000 1.285 127 N CA -0.107 52.899 53.050 -0.073 0.000 0.925 127 N CB 0.456 38.904 38.487 -0.066 0.000 1.174 127 N HN 0.719 nan 8.380 nan 0.000 0.478 128 E N 0.249 120.397 120.200 -0.086 0.000 2.209 128 E HA -0.237 4.132 4.350 0.030 0.000 0.196 128 E C 0.331 176.861 176.600 -0.117 0.000 0.993 128 E CA 1.319 57.648 56.400 -0.118 0.000 0.819 128 E CB 0.046 29.689 29.700 -0.094 0.000 0.745 128 E HN 0.566 nan 8.360 nan 0.000 0.477 129 D N 0.289 120.626 120.400 -0.105 0.000 2.351 129 D HA -0.206 4.452 4.640 0.030 0.000 0.216 129 D C 1.081 177.305 176.300 -0.126 0.000 0.968 129 D CA 0.631 54.570 54.000 -0.102 0.000 0.899 129 D CB -0.484 40.264 40.800 -0.088 0.000 0.907 129 D HN 0.395 nan 8.370 nan 0.000 0.514 130 L N -0.482 120.641 121.223 -0.167 0.000 3.843 130 L HA -0.270 4.088 4.340 0.030 0.000 0.411 130 L C 0.618 177.350 176.870 -0.230 0.000 1.205 130 L CA 0.652 55.373 54.840 -0.199 0.000 0.945 130 L CB -2.591 39.391 42.059 -0.128 0.000 1.929 130 L HN 0.383 nan 8.230 nan 0.000 0.934 131 S N -3.871 111.675 115.700 -0.257 0.000 2.617 131 S HA 0.243 4.731 4.470 0.030 0.000 0.278 131 S C 0.418 174.856 174.600 -0.269 0.000 1.082 131 S CA 0.252 58.321 58.200 -0.218 0.000 1.228 131 S CB 0.973 64.103 63.200 -0.115 0.000 1.130 131 S HN 0.493 nan 8.310 nan 0.000 0.621 132 S N -0.269 115.231 115.700 -0.333 0.000 2.671 132 S HA 0.831 5.319 4.470 0.030 0.000 0.299 132 S C -1.702 172.667 174.600 -0.384 0.000 1.116 132 S CA -0.912 57.133 58.200 -0.259 0.000 0.912 132 S CB 0.926 64.085 63.200 -0.069 0.000 1.130 132 S HN 0.455 nan 8.310 nan 0.000 0.501 133 W N 0.107 121.452 121.300 0.075 0.000 2.761 133 W HA 0.590 5.268 4.660 0.030 0.000 0.340 133 W C -0.590 175.965 176.519 0.060 0.000 1.072 133 W CA -0.583 56.822 57.345 0.099 0.000 1.215 133 W CB 2.254 31.786 29.460 0.120 0.000 1.420 133 W HN 0.577 nan 8.180 nan 0.000 0.519 134 T N 2.562 117.313 114.554 0.329 0.000 2.809 134 T HA 0.616 4.985 4.350 0.030 0.000 0.296 134 T C -0.304 174.486 174.700 0.150 0.000 1.015 134 T CA -0.445 61.769 62.100 0.190 0.000 0.954 134 T CB 0.673 69.627 68.868 0.144 0.000 0.950 134 T HN 0.476 nan 8.240 nan 0.000 0.450 135 A N 2.170 125.019 122.820 0.048 0.000 2.290 135 A HA 0.762 5.100 4.320 0.030 0.000 0.310 135 A C 1.308 178.849 177.584 -0.073 0.000 1.202 135 A CA -0.601 51.383 52.037 -0.089 0.000 0.837 135 A CB 0.578 19.474 19.000 -0.174 0.000 1.139 135 A HN 0.933 nan 8.150 nan 0.000 0.509 136 A N 1.994 124.756 122.820 -0.098 0.000 2.067 136 A HA 0.337 4.675 4.320 0.030 0.000 0.217 136 A C 0.609 178.186 177.584 -0.011 0.000 1.156 136 A CA 1.692 53.721 52.037 -0.013 0.000 0.683 136 A CB -0.358 18.670 19.000 0.047 0.000 0.808 136 A HN 0.978 nan 8.150 nan 0.000 0.455 137 D N -4.981 115.379 120.400 -0.067 0.000 2.779 137 D HA 0.198 4.856 4.640 0.030 0.000 0.331 137 D C 0.555 176.783 176.300 -0.121 0.000 1.331 137 D CA 0.285 54.264 54.000 -0.036 0.000 0.866 137 D CB -0.226 40.619 40.800 0.075 0.000 1.409 137 D HN -0.038 nan 8.370 nan 0.000 0.486 138 T N -3.115 111.372 114.554 -0.112 0.000 2.962 138 T HA 0.088 4.456 4.350 0.030 0.000 0.270 138 T C 1.809 176.329 174.700 -0.300 0.000 1.088 138 T CA 1.266 63.260 62.100 -0.178 0.000 1.127 138 T CB -0.537 68.248 68.868 -0.138 0.000 0.883 138 T HN 0.581 nan 8.240 nan 0.000 0.493 139 A N 2.061 124.675 122.820 -0.342 0.000 1.855 139 A HA 0.404 4.742 4.320 0.030 0.000 0.215 139 A C 2.838 180.120 177.584 -0.504 0.000 1.191 139 A CA 1.607 53.326 52.037 -0.530 0.000 0.613 139 A CB -1.447 17.147 19.000 -0.677 0.000 0.829 139 A HN 0.709 nan 8.150 nan 0.000 0.442 140 A N -0.727 121.777 122.820 -0.527 0.000 2.019 140 A HA -0.206 4.132 4.320 0.030 0.000 0.219 140 A C 2.044 179.293 177.584 -0.559 0.000 1.164 140 A CA 1.651 53.167 52.037 -0.869 0.000 0.644 140 A CB -0.570 17.753 19.000 -1.128 0.000 0.805 140 A HN 0.678 nan 8.150 nan 0.000 0.449 141 Q N -0.611 118.947 119.800 -0.404 0.000 2.226 141 Q HA -0.130 4.228 4.340 0.030 0.000 0.204 141 Q C 1.800 177.595 176.000 -0.342 0.000 0.975 141 Q CA 1.111 56.729 55.803 -0.309 0.000 0.866 141 Q CB -0.237 28.368 28.738 -0.221 0.000 0.915 141 Q HN 0.629 nan 8.270 nan 0.000 0.440 142 I N 0.268 120.575 120.570 -0.438 0.000 2.202 142 I HA -0.202 3.986 4.170 0.030 0.000 0.242 142 I C 2.125 177.999 176.117 -0.404 0.000 1.091 142 I CA 1.447 62.480 61.300 -0.444 0.000 1.368 142 I CB -1.580 35.994 38.000 -0.710 0.000 1.058 142 I HN 0.167 nan 8.210 nan 0.000 0.410 143 T N 0.656 114.927 114.554 -0.471 0.000 2.720 143 T HA -0.273 4.095 4.350 0.030 0.000 0.268 143 T C 1.873 176.082 174.700 -0.819 0.000 1.037 143 T CA 1.761 63.455 62.100 -0.677 0.000 1.144 143 T CB -0.286 68.124 68.868 -0.763 0.000 0.864 143 T HN 0.397 nan 8.240 nan 0.000 0.444 144 Q N 0.784 120.209 119.800 -0.624 0.000 2.061 144 Q HA -0.174 4.185 4.340 0.030 0.000 0.204 144 Q C 2.470 178.312 176.000 -0.263 0.000 0.984 144 Q CA 1.468 56.984 55.803 -0.478 0.000 0.846 144 Q CB -0.052 28.530 28.738 -0.260 0.000 0.902 144 Q HN 0.467 nan 8.270 nan 0.000 0.421 145 R N 0.131 120.506 120.500 -0.209 0.000 2.083 145 R HA -0.130 4.229 4.340 0.030 0.000 0.237 145 R C 2.466 178.723 176.300 -0.071 0.000 1.137 145 R CA 1.772 57.806 56.100 -0.111 0.000 0.951 145 R CB -0.167 30.061 30.300 -0.119 0.000 0.851 145 R HN 0.217 nan 8.270 nan 0.000 0.434 146 K N -0.521 119.809 120.400 -0.116 0.000 2.063 146 K HA -0.175 4.164 4.320 0.030 0.000 0.208 146 K C 1.868 178.553 176.600 0.142 0.000 1.048 146 K CA 1.304 57.581 56.287 -0.016 0.000 0.928 146 K CB -0.106 32.363 32.500 -0.051 0.000 0.713 146 K HN 0.251 nan 8.250 nan 0.000 0.442 147 W N 1.742 122.922 121.300 -0.200 0.000 2.436 147 W HA -0.018 4.660 4.660 0.030 0.000 0.284 147 W C 1.809 178.311 176.519 -0.029 0.000 1.225 147 W CA 0.369 57.591 57.345 -0.205 0.000 1.271 147 W CB -0.580 28.536 29.460 -0.573 0.000 1.114 147 W HN 0.209 nan 8.180 nan 0.000 0.559 148 E N -0.017 120.302 120.200 0.199 0.000 2.072 148 E HA -0.131 4.238 4.350 0.030 0.000 0.191 148 E C 2.349 179.028 176.600 0.132 0.000 0.985 148 E CA 1.428 57.952 56.400 0.206 0.000 0.801 148 E CB -0.378 29.418 29.700 0.159 0.000 0.750 148 E HN 0.094 nan 8.360 nan 0.000 0.452 149 A N 1.293 124.168 122.820 0.091 0.000 1.908 149 A HA -0.104 4.234 4.320 0.030 0.000 0.218 149 A C 2.251 179.872 177.584 0.062 0.000 1.181 149 A CA 1.737 53.811 52.037 0.061 0.000 0.627 149 A CB -0.442 18.582 19.000 0.040 0.000 0.818 149 A HN 0.277 nan 8.150 nan 0.000 0.445 150 A N -1.800 121.067 122.820 0.079 0.000 2.251 150 A HA 0.321 4.660 4.320 0.030 0.000 0.209 150 A C 0.980 178.587 177.584 0.038 0.000 1.187 150 A CA 0.253 52.319 52.037 0.048 0.000 0.823 150 A CB -0.283 18.741 19.000 0.042 0.000 0.846 150 A HN 0.447 nan 8.150 nan 0.000 0.486 151 R N -1.311 119.235 120.500 0.077 0.000 3.333 151 R HA -0.159 4.199 4.340 0.030 0.000 0.256 151 R C 0.672 177.004 176.300 0.052 0.000 1.010 151 R CA 0.526 56.672 56.100 0.077 0.000 0.680 151 R CB -2.466 27.857 30.300 0.039 0.000 1.102 151 R HN 0.347 nan 8.270 nan 0.000 0.440 152 V N -0.223 119.735 119.914 0.074 0.000 2.407 152 V HA -0.303 3.835 4.120 0.030 0.000 0.248 152 V C 2.645 178.768 176.094 0.047 0.000 1.055 152 V CA 2.363 64.637 62.300 -0.043 0.000 1.049 152 V CB -0.434 31.191 31.823 -0.330 0.000 0.662 152 V HN 0.694 nan 8.190 nan 0.000 0.455 153 A N -0.097 122.854 122.820 0.218 0.000 1.908 153 A HA -0.258 4.080 4.320 0.030 0.000 0.218 153 A C 2.117 179.654 177.584 -0.077 0.000 1.181 153 A CA 2.050 54.067 52.037 -0.034 0.000 0.627 153 A CB -0.493 18.396 19.000 -0.186 0.000 0.818 153 A HN 0.554 nan 8.150 nan 0.000 0.445 154 E N -0.004 120.180 120.200 -0.026 0.000 2.077 154 E HA -0.202 4.166 4.350 0.030 0.000 0.193 154 E C 2.259 178.837 176.600 -0.037 0.000 0.989 154 E CA 1.662 58.043 56.400 -0.031 0.000 0.800 154 E CB -0.264 29.429 29.700 -0.011 0.000 0.746 154 E HN 0.770 nan 8.360 nan 0.000 0.452 155 Q N -0.130 119.640 119.800 -0.050 0.000 2.084 155 Q HA -0.102 4.256 4.340 0.030 0.000 0.202 155 Q C 2.272 178.235 176.000 -0.060 0.000 0.978 155 Q CA 1.010 56.776 55.803 -0.063 0.000 0.844 155 Q CB -0.124 28.552 28.738 -0.103 0.000 0.898 155 Q HN 0.292 nan 8.270 nan 0.000 0.426 156 L N 0.213 121.374 121.223 -0.103 0.000 2.056 156 L HA -0.162 4.196 4.340 0.030 0.000 0.207 156 L C 2.687 179.564 176.870 0.012 0.000 1.078 156 L CA 1.047 55.835 54.840 -0.086 0.000 0.749 156 L CB -0.386 41.547 42.059 -0.211 0.000 0.901 156 L HN 0.183 nan 8.230 nan 0.000 0.433 157 R N 0.415 120.893 120.500 -0.037 0.000 2.083 157 R HA -0.229 4.130 4.340 0.030 0.000 0.237 157 R C 2.319 178.623 176.300 0.007 0.000 1.137 157 R CA 1.659 57.745 56.100 -0.025 0.000 0.951 157 R CB -0.304 29.963 30.300 -0.054 0.000 0.851 157 R HN 0.351 nan 8.270 nan 0.000 0.434 158 A N 0.198 123.028 122.820 0.016 0.000 1.883 158 A HA -0.254 4.085 4.320 0.030 0.000 0.217 158 A C 2.058 179.681 177.584 0.065 0.000 1.186 158 A CA 1.618 53.672 52.037 0.030 0.000 0.624 158 A CB -0.994 18.023 19.000 0.027 0.000 0.822 158 A HN 0.675 nan 8.150 nan 0.000 0.444 159 Y N 0.364 120.652 120.300 -0.020 0.000 2.163 159 Y HA -0.123 4.445 4.550 0.030 0.000 0.288 159 Y C 1.935 177.868 175.900 0.055 0.000 1.136 159 Y CA 1.892 59.997 58.100 0.007 0.000 1.147 159 Y CB -0.365 38.074 38.460 -0.035 0.000 0.987 159 Y HN 0.194 nan 8.280 nan 0.000 0.509 160 L N 0.128 121.335 121.223 -0.027 0.000 2.083 160 L HA -0.180 4.179 4.340 0.030 0.000 0.209 160 L C 2.297 179.108 176.870 -0.098 0.000 1.083 160 L CA 1.723 56.514 54.840 -0.081 0.000 0.752 160 L CB -0.470 41.643 42.059 0.089 0.000 0.899 160 L HN 0.283 nan 8.230 nan 0.000 0.433 161 E N -0.553 119.612 120.200 -0.059 0.000 2.285 161 E HA -0.047 4.321 4.350 0.030 0.000 0.194 161 E C 1.733 178.301 176.600 -0.052 0.000 0.997 161 E CA 0.647 57.020 56.400 -0.046 0.000 0.845 161 E CB 0.139 29.822 29.700 -0.029 0.000 0.782 161 E HN 0.550 nan 8.360 nan 0.000 0.491 162 G N 0.814 109.573 108.800 -0.068 0.000 2.529 162 G HA2 -0.073 3.905 3.960 0.030 0.000 0.220 162 G HA3 -0.073 3.905 3.960 0.030 0.000 0.220 162 G C 1.075 175.951 174.900 -0.040 0.000 1.976 162 G CA -0.171 44.908 45.100 -0.036 0.000 0.789 162 G HN 0.004 nan 8.290 nan 0.000 0.695 163 E N -0.584 119.599 120.200 -0.028 0.000 2.118 163 E HA -0.175 4.194 4.350 0.030 0.000 0.195 163 E C 2.449 179.054 176.600 0.008 0.000 0.992 163 E CA 1.110 57.572 56.400 0.103 0.000 0.804 163 E CB -0.225 29.578 29.700 0.171 0.000 0.741 163 E HN 0.336 nan 8.360 nan 0.000 0.458 164 c N 0.000 118.342 118.600 -0.430 0.000 2.432 164 c HA -0.114 4.474 4.570 0.030 0.000 0.277 164 c C 2.654 176.730 174.090 -0.023 0.000 1.249 164 c CA 0.735 56.889 56.329 -0.292 0.000 1.725 164 c CB -0.736 41.500 42.510 -0.457 0.000 2.028 164 c HN 0.217 nan 8.230 nan 0.000 0.477 165 V N 0.482 120.364 119.914 -0.053 0.000 2.358 165 V HA -0.166 3.972 4.120 0.030 0.000 0.246 165 V C 2.387 178.458 176.094 -0.038 0.000 1.047 165 V CA 2.334 64.621 62.300 -0.021 0.000 1.035 165 V CB -0.745 31.061 31.823 -0.029 0.000 0.658 165 V HN 0.585 nan 8.190 nan 0.000 0.452 166 E N -1.096 119.084 120.200 -0.033 0.000 2.051 166 E HA -0.251 4.117 4.350 0.030 0.000 0.192 166 E C 2.025 178.485 176.600 -0.233 0.000 0.991 166 E CA 1.878 58.211 56.400 -0.112 0.000 0.799 166 E CB -0.205 29.447 29.700 -0.079 0.000 0.748 166 E HN 0.706 nan 8.360 nan 0.000 0.449 167 W N 0.453 121.626 121.300 -0.212 0.000 2.436 167 W HA -0.048 4.630 4.660 0.030 0.000 0.284 167 W C 2.070 178.167 176.519 -0.704 0.000 1.225 167 W CA 0.129 57.214 57.345 -0.432 0.000 1.271 167 W CB -0.455 28.849 29.460 -0.260 0.000 1.114 167 W HN 0.127 nan 8.180 nan 0.000 0.559 168 L N 1.218 122.357 121.223 -0.138 0.000 2.012 168 L HA -0.168 4.190 4.340 0.030 0.000 0.210 168 L C 2.298 179.052 176.870 -0.194 0.000 1.073 168 L CA 1.935 56.718 54.840 -0.095 0.000 0.748 168 L CB -0.814 41.265 42.059 0.034 0.000 0.891 168 L HN -0.061 nan 8.230 nan 0.000 0.431 169 R N -0.848 119.534 120.500 -0.196 0.000 2.081 169 R HA -0.169 4.189 4.340 0.030 0.000 0.235 169 R C 2.438 178.583 176.300 -0.258 0.000 1.131 169 R CA 1.484 57.462 56.100 -0.203 0.000 0.960 169 R CB -0.508 29.693 30.300 -0.166 0.000 0.856 169 R HN 0.418 nan 8.270 nan 0.000 0.436 170 R N 0.402 120.690 120.500 -0.354 0.000 2.080 170 R HA -0.197 4.161 4.340 0.030 0.000 0.236 170 R C 1.890 178.057 176.300 -0.221 0.000 1.137 170 R CA 1.777 57.661 56.100 -0.359 0.000 0.943 170 R CB -0.286 29.671 30.300 -0.572 0.000 0.846 170 R HN 0.195 nan 8.270 nan 0.000 0.431 171 Y N 0.982 121.172 120.300 -0.183 0.000 2.181 171 Y HA -0.161 4.408 4.550 0.031 0.000 0.288 171 Y C 2.278 177.820 175.900 -0.596 0.000 1.146 171 Y CA 0.875 58.765 58.100 -0.350 0.000 1.164 171 Y CB -0.802 37.415 38.460 -0.406 0.000 0.982 171 Y HN 0.054 nan 8.280 nan 0.000 0.515 172 L N -0.335 120.682 121.223 -0.344 0.000 2.083 172 L HA -0.217 4.142 4.340 0.030 0.000 0.209 172 L C 2.495 179.169 176.870 -0.327 0.000 1.083 172 L CA 1.796 56.384 54.840 -0.420 0.000 0.752 172 L CB -0.435 41.368 42.059 -0.427 0.000 0.899 172 L HN 0.141 nan 8.230 nan 0.000 0.433 173 E N 0.495 120.552 120.200 -0.238 0.000 2.046 173 E HA -0.178 4.190 4.350 0.030 0.000 0.190 173 E C 1.941 178.458 176.600 -0.139 0.000 0.982 173 E CA 1.333 57.633 56.400 -0.167 0.000 0.800 173 E CB -0.042 29.576 29.700 -0.137 0.000 0.756 173 E HN 0.303 nan 8.360 nan 0.000 0.449 174 N N -0.130 118.499 118.700 -0.117 0.000 2.166 174 N HA -0.069 4.689 4.740 0.030 0.000 0.186 174 N C 1.296 176.776 175.510 -0.050 0.000 1.019 174 N CA 1.467 54.502 53.050 -0.026 0.000 0.856 174 N CB -0.465 38.081 38.487 0.098 0.000 0.993 174 N HN 0.279 nan 8.380 nan 0.000 0.426 175 G N 0.914 109.515 108.800 -0.331 0.000 3.609 175 G HA2 0.005 3.983 3.960 0.030 0.000 0.280 175 G HA3 0.005 3.983 3.960 0.030 0.000 0.280 175 G C 1.208 175.894 174.900 -0.356 0.000 1.155 175 G CA -0.245 44.532 45.100 -0.539 0.000 0.876 175 G HN 0.384 nan 8.290 nan 0.000 0.535 176 K N 0.607 120.878 120.400 -0.214 0.000 2.103 176 K HA -0.147 4.191 4.320 0.030 0.000 0.207 176 K C 1.782 178.334 176.600 -0.080 0.000 1.048 176 K CA 1.456 57.654 56.287 -0.149 0.000 0.930 176 K CB -0.242 32.194 32.500 -0.106 0.000 0.716 176 K HN 0.366 nan 8.250 nan 0.000 0.444 177 E N 1.303 121.477 120.200 -0.045 0.000 2.219 177 E HA -0.217 4.151 4.350 0.030 0.000 0.198 177 E C 1.332 177.929 176.600 -0.005 0.000 0.998 177 E CA 2.064 58.460 56.400 -0.008 0.000 0.818 177 E CB 0.042 29.752 29.700 0.016 0.000 0.741 177 E HN 0.673 nan 8.360 nan 0.000 0.477 178 T N -2.217 112.321 114.554 -0.026 0.000 3.098 178 T HA 0.130 4.498 4.350 0.030 0.000 0.246 178 T C 2.034 176.693 174.700 -0.067 0.000 0.983 178 T CA -0.013 62.062 62.100 -0.042 0.000 1.094 178 T CB -0.518 68.350 68.868 -0.001 0.000 1.035 178 T HN 0.086 nan 8.240 nan 0.000 0.456 179 L N 0.905 122.064 121.223 -0.107 0.000 2.191 179 L HA 0.050 4.409 4.340 0.030 0.000 0.212 179 L C 2.309 179.225 176.870 0.077 0.000 1.103 179 L CA 1.274 56.085 54.840 -0.049 0.000 0.769 179 L CB -0.565 41.317 42.059 -0.296 0.000 0.908 179 L HN 0.360 nan 8.230 nan 0.000 0.438 180 Q N -0.316 119.493 119.800 0.015 0.000 2.189 180 Q HA 0.155 4.514 4.340 0.030 0.000 0.221 180 Q C 0.173 176.238 176.000 0.110 0.000 0.848 180 Q CA -0.115 55.739 55.803 0.084 0.000 1.007 180 Q CB 0.694 29.432 28.738 0.001 0.000 1.116 180 Q HN 0.246 nan 8.270 nan 0.000 0.481 181 R N 0.971 121.547 120.500 0.127 0.000 2.343 181 R HA 0.565 4.923 4.340 0.030 0.000 0.320 181 R C -1.273 175.175 176.300 0.246 0.000 0.956 181 R CA -0.219 55.964 56.100 0.139 0.000 0.836 181 R CB 1.124 31.475 30.300 0.085 0.000 1.151 181 R HN 0.050 nan 8.270 nan 0.000 0.450 182 A N 4.271 127.237 122.820 0.243 0.000 2.289 182 A HA 0.279 4.617 4.320 0.030 0.000 0.298 182 A C -0.913 176.863 177.584 0.319 0.000 1.208 182 A CA -0.652 51.584 52.037 0.331 0.000 0.845 182 A CB 0.614 19.752 19.000 0.229 0.000 1.125 182 A HN 0.733 nan 8.150 nan 0.000 0.517 183 D N 4.928 125.567 120.400 0.400 0.000 2.317 183 D HA 0.363 5.021 4.640 0.030 0.000 0.234 183 D C -2.425 174.048 176.300 0.289 0.000 1.112 183 D CA -1.008 53.168 54.000 0.294 0.000 0.840 183 D CB 1.518 42.470 40.800 0.253 0.000 1.078 183 D HN 0.324 nan 8.370 nan 0.000 0.486 184 P HA 0.181 nan 4.420 nan 0.000 0.272 184 P C -2.604 174.727 177.300 0.053 0.000 1.230 184 P CA -1.335 61.841 63.100 0.126 0.000 0.788 184 P CB 0.087 31.867 31.700 0.134 0.000 0.949 185 P HA 0.206 nan 4.420 nan 0.000 0.275 185 P C -0.580 176.788 177.300 0.113 0.000 1.228 185 P CA -0.139 63.010 63.100 0.082 0.000 0.786 185 P CB 0.632 32.276 31.700 -0.092 0.000 0.927 186 K N 1.421 121.923 120.400 0.170 0.000 2.312 186 K HA 0.373 4.711 4.320 0.030 0.000 0.287 186 K C 0.494 177.229 176.600 0.224 0.000 1.062 186 K CA -0.160 56.222 56.287 0.157 0.000 0.934 186 K CB 0.292 32.873 32.500 0.135 0.000 1.027 186 K HN 0.494 nan 8.250 nan 0.000 0.478 187 T N 0.646 115.323 114.554 0.205 0.000 2.863 187 T HA 0.497 4.865 4.350 0.030 0.000 0.285 187 T C -0.675 174.220 174.700 0.324 0.000 1.009 187 T CA -0.959 61.286 62.100 0.242 0.000 0.989 187 T CB 1.303 70.241 68.868 0.117 0.000 1.004 187 T HN 0.790 nan 8.240 nan 0.000 0.455 188 H N -0.381 118.806 119.070 0.195 0.000 3.014 188 H HA 0.640 5.206 4.556 0.017 0.000 0.337 188 H C -2.122 173.398 175.328 0.321 0.000 1.320 188 H CA -1.022 55.144 56.048 0.196 0.000 1.128 188 H CB 1.032 30.872 29.762 0.129 0.000 1.862 188 H HN 0.565 nan 8.280 nan 0.000 0.536 189 V N 2.053 122.149 119.914 0.305 0.000 2.495 189 V HA 0.442 4.580 4.120 0.030 0.000 0.298 189 V C 0.405 176.735 176.094 0.393 0.000 1.031 189 V CA -0.213 62.297 62.300 0.350 0.000 0.871 189 V CB 1.467 33.559 31.823 0.449 0.000 0.988 189 V HN 1.043 nan 8.190 nan 0.000 0.432 190 T N 0.541 115.279 114.554 0.306 0.000 2.940 190 T HA 0.564 4.932 4.350 0.030 0.000 0.288 190 T C -0.726 173.814 174.700 -0.267 0.000 1.033 190 T CA -0.647 61.523 62.100 0.117 0.000 1.033 190 T CB 1.930 70.927 68.868 0.215 0.000 1.079 190 T HN 0.733 nan 8.240 nan 0.000 0.496 191 H N 0.899 119.509 119.070 -0.766 0.000 2.609 191 H HA 0.302 4.876 4.556 0.031 0.000 0.344 191 H C -1.216 173.557 175.328 -0.925 0.000 1.040 191 H CA -0.592 54.876 56.048 -0.967 0.000 1.216 191 H CB 1.090 29.950 29.762 -1.503 0.000 1.529 191 H HN 0.774 nan 8.280 nan 0.000 0.519 192 H N 5.513 124.198 119.070 -0.642 0.000 2.854 192 H HA 0.216 4.808 4.556 0.059 0.000 0.275 192 H C -2.670 172.377 175.328 -0.469 0.000 1.198 192 H CA -1.761 54.047 56.048 -0.399 0.000 1.489 192 H CB 1.437 31.037 29.762 -0.271 0.000 1.519 192 H HN 0.440 nan 8.280 nan 0.000 0.503 193 P HA 0.053 nan 4.420 nan 0.000 0.264 193 P C 0.755 177.965 177.300 -0.150 0.000 1.193 193 P CA 0.288 63.246 63.100 -0.237 0.000 0.763 193 P CB 1.169 32.808 31.700 -0.101 0.000 0.810 194 I N 0.594 121.075 120.570 -0.148 0.000 3.039 194 I HA 0.018 4.206 4.170 0.030 0.000 0.270 194 I C 1.103 177.171 176.117 -0.082 0.000 1.150 194 I CA 0.787 62.025 61.300 -0.104 0.000 1.448 194 I CB 0.172 38.111 38.000 -0.102 0.000 1.197 194 I HN 0.419 nan 8.210 nan 0.000 0.450 195 S N -1.407 114.233 115.700 -0.100 0.000 2.752 195 S HA 0.270 4.758 4.470 0.030 0.000 0.284 195 S C -0.190 174.275 174.600 -0.225 0.000 1.189 195 S CA -0.684 57.435 58.200 -0.136 0.000 0.835 195 S CB 1.222 64.379 63.200 -0.072 0.000 1.192 195 S HN -0.059 nan 8.310 nan 0.000 0.506 196 D N 0.463 120.611 120.400 -0.421 0.000 2.263 196 D HA -0.024 4.634 4.640 0.030 0.000 0.208 196 D C 1.277 177.345 176.300 -0.387 0.000 0.971 196 D CA 1.457 55.191 54.000 -0.444 0.000 0.867 196 D CB -0.222 40.252 40.800 -0.543 0.000 0.929 196 D HN 0.622 nan 8.370 nan 0.000 0.492 197 H N -0.664 118.393 119.070 -0.021 0.000 2.639 197 H HA 0.352 4.926 4.556 0.031 0.000 0.267 197 H C 0.358 175.664 175.328 -0.037 0.000 0.958 197 H CA 0.298 56.334 56.048 -0.020 0.000 1.221 197 H CB 1.141 30.891 29.762 -0.020 0.000 1.446 197 H HN 0.165 nan 8.280 nan 0.000 0.512 198 E N 0.159 120.369 120.200 0.015 0.000 2.383 198 E HA 0.714 5.082 4.350 0.030 0.000 0.275 198 E C -1.212 175.301 176.600 -0.144 0.000 0.918 198 E CA -0.889 55.479 56.400 -0.054 0.000 0.764 198 E CB 3.262 32.937 29.700 -0.042 0.000 1.252 198 E HN 0.205 nan 8.360 nan 0.000 0.449 199 A N 0.947 123.624 122.820 -0.238 0.000 2.539 199 A HA 0.656 4.994 4.320 0.030 0.000 0.296 199 A C -0.866 176.449 177.584 -0.447 0.000 1.073 199 A CA -0.655 51.136 52.037 -0.410 0.000 0.700 199 A CB 1.893 20.490 19.000 -0.672 0.000 1.296 199 A HN 0.404 nan 8.150 nan 0.000 0.405 200 T N 2.094 116.383 114.554 -0.442 0.000 2.806 200 T HA 0.513 4.881 4.350 0.030 0.000 0.290 200 T C -0.277 174.151 174.700 -0.454 0.000 0.966 200 T CA 0.093 61.965 62.100 -0.379 0.000 1.060 200 T CB 0.081 68.807 68.868 -0.237 0.000 0.927 200 T HN 0.399 nan 8.240 nan 0.000 0.485 201 L N 3.890 124.818 121.223 -0.493 0.000 2.272 201 L HA 0.554 4.912 4.340 0.030 0.000 0.289 201 L C 0.442 177.210 176.870 -0.171 0.000 1.032 201 L CA -0.682 53.919 54.840 -0.399 0.000 0.810 201 L CB 1.218 42.898 42.059 -0.630 0.000 1.205 201 L HN 0.417 nan 8.230 nan 0.000 0.422 202 R N 2.978 123.512 120.500 0.057 0.000 2.360 202 R HA 0.390 4.748 4.340 0.030 0.000 0.318 202 R C -1.163 175.247 176.300 0.183 0.000 0.950 202 R CA -0.432 55.689 56.100 0.035 0.000 0.837 202 R CB 1.490 31.613 30.300 -0.296 0.000 1.165 202 R HN 0.693 nan 8.270 nan 0.000 0.458 203 c N 6.713 125.481 118.600 0.279 0.000 2.285 203 c HA 0.533 5.121 4.570 0.030 0.000 0.335 203 c C -0.905 173.173 174.090 -0.018 0.000 1.267 203 c CA -0.634 55.760 56.329 0.108 0.000 1.762 203 c CB -0.640 41.743 42.510 -0.212 0.000 2.365 203 c HN 0.881 nan 8.230 nan 0.000 0.527 204 W N 4.227 125.489 121.300 -0.062 0.000 2.551 204 W HA 0.623 5.254 4.660 -0.048 0.000 0.330 204 W C -0.045 176.522 176.519 0.080 0.000 1.063 204 W CA -0.427 56.927 57.345 0.014 0.000 1.222 204 W CB 1.457 30.795 29.460 -0.204 0.000 1.349 204 W HN 0.905 nan 8.180 nan 0.000 0.536 205 A N 4.254 127.326 122.820 0.420 0.000 2.332 205 A HA 0.862 5.200 4.320 0.030 0.000 0.300 205 A C -1.474 176.468 177.584 0.597 0.000 1.153 205 A CA -0.586 51.660 52.037 0.349 0.000 0.764 205 A CB 0.538 19.570 19.000 0.054 0.000 1.174 205 A HN 0.679 nan 8.150 nan 0.000 0.467 206 L N 1.360 122.893 121.223 0.516 0.000 2.370 206 L HA 0.724 5.082 4.340 0.030 0.000 0.266 206 L C 1.112 178.171 176.870 0.315 0.000 1.002 206 L CA -0.256 54.831 54.840 0.412 0.000 0.818 206 L CB 2.178 44.425 42.059 0.312 0.000 1.325 206 L HN 1.263 nan 8.230 nan 0.000 0.418 207 G N 1.786 110.666 108.800 0.133 0.000 2.221 207 G HA2 -0.296 3.682 3.960 0.030 0.000 0.265 207 G HA3 -0.296 3.682 3.960 0.030 0.000 0.265 207 G C -0.302 174.669 174.900 0.119 0.000 1.041 207 G CA 0.553 45.693 45.100 0.066 0.000 0.807 207 G HN 0.548 nan 8.290 nan 0.000 0.502 208 F N -1.423 118.595 119.950 0.113 0.000 2.403 208 F HA 0.868 5.411 4.527 0.025 0.000 0.326 208 F C -0.185 175.811 175.800 0.327 0.000 1.081 208 F CA -2.578 55.459 58.000 0.063 0.000 1.041 208 F CB 1.222 40.051 39.000 -0.284 0.000 1.234 208 F HN 0.183 nan 8.300 nan 0.000 0.503 209 Y N 2.847 123.415 120.300 0.447 0.000 2.482 209 Y HA 0.469 5.036 4.550 0.029 0.000 0.334 209 Y C -2.897 173.327 175.900 0.540 0.000 1.091 209 Y CA -2.331 56.064 58.100 0.492 0.000 1.027 209 Y CB 2.326 40.977 38.460 0.318 0.000 1.306 209 Y HN 0.528 nan 8.280 nan 0.000 0.446 210 P HA 0.188 nan 4.420 nan 0.000 0.286 210 P C -0.101 177.167 177.300 -0.052 0.000 1.293 210 P CA 0.446 63.097 63.100 -0.749 0.000 0.770 210 P CB 0.897 32.233 31.700 -0.606 0.000 1.206 211 A N -1.028 121.558 122.820 -0.389 0.000 2.015 211 A HA -0.103 4.236 4.320 0.030 0.000 0.219 211 A C 1.147 178.727 177.584 -0.007 0.000 1.163 211 A CA 1.023 52.769 52.037 -0.485 0.000 0.646 211 A CB -1.126 17.184 19.000 -1.150 0.000 0.806 211 A HN 0.594 nan 8.150 nan 0.000 0.448 212 E N -0.016 120.140 120.200 -0.073 0.000 2.417 212 E HA 0.394 4.763 4.350 0.030 0.000 0.261 212 E C -0.543 176.059 176.600 0.005 0.000 1.000 212 E CA 0.443 56.804 56.400 -0.065 0.000 0.919 212 E CB -0.009 29.615 29.700 -0.126 0.000 0.955 212 E HN 0.414 nan 8.360 nan 0.000 0.455 213 I N 2.866 123.413 120.570 -0.039 0.000 2.882 213 I HA 0.321 4.509 4.170 0.030 0.000 0.298 213 I C -1.420 174.638 176.117 -0.099 0.000 1.462 213 I CA -0.363 60.882 61.300 -0.091 0.000 1.000 213 I CB 2.258 40.049 38.000 -0.349 0.000 1.340 213 I HN 0.473 nan 8.210 nan 0.000 0.462 214 T N 6.634 121.130 114.554 -0.098 0.000 2.840 214 T HA 0.580 4.948 4.350 0.030 0.000 0.287 214 T C -0.847 173.801 174.700 -0.086 0.000 0.991 214 T CA -0.401 61.653 62.100 -0.077 0.000 0.964 214 T CB 1.110 69.945 68.868 -0.056 0.000 0.954 214 T HN 0.270 nan 8.240 nan 0.000 0.438 215 L N 4.065 125.239 121.223 -0.081 0.000 2.349 215 L HA 0.704 5.062 4.340 0.030 0.000 0.278 215 L C 0.111 176.940 176.870 -0.067 0.000 0.996 215 L CA -0.782 54.001 54.840 -0.095 0.000 0.825 215 L CB 1.888 43.890 42.059 -0.095 0.000 1.243 215 L HN 0.767 nan 8.230 nan 0.000 0.412 216 T N -2.065 112.440 114.554 -0.082 0.000 2.912 216 T HA 0.507 4.875 4.350 0.030 0.000 0.299 216 T C -1.247 173.439 174.700 -0.023 0.000 1.052 216 T CA -0.701 61.393 62.100 -0.010 0.000 0.996 216 T CB 1.302 70.164 68.868 -0.010 0.000 1.070 216 T HN 0.356 nan 8.240 nan 0.000 0.465 217 W N 1.411 122.792 121.300 0.135 0.000 2.469 217 W HA 0.560 5.233 4.660 0.021 0.000 0.320 217 W C 0.350 176.965 176.519 0.160 0.000 1.086 217 W CA -0.571 56.890 57.345 0.193 0.000 1.211 217 W CB 1.594 31.171 29.460 0.195 0.000 1.298 217 W HN 0.613 nan 8.180 nan 0.000 0.525 218 Q N 2.759 122.853 119.800 0.491 0.000 2.342 218 Q HA 0.473 4.831 4.340 0.030 0.000 0.267 218 Q C -0.570 175.526 176.000 0.161 0.000 1.038 218 Q CA -1.213 54.742 55.803 0.255 0.000 0.832 218 Q CB 2.761 31.598 28.738 0.165 0.000 1.323 218 Q HN 0.363 nan 8.270 nan 0.000 0.448 219 R N 2.152 122.610 120.500 -0.070 0.000 2.393 219 R HA 0.146 4.504 4.340 0.030 0.000 0.315 219 R C -1.011 175.171 176.300 -0.197 0.000 0.952 219 R CA -0.146 55.711 56.100 -0.405 0.000 0.842 219 R CB 0.651 30.549 30.300 -0.669 0.000 1.163 219 R HN 0.678 nan 8.270 nan 0.000 0.450 220 D N 3.509 123.816 120.400 -0.154 0.000 2.911 220 D HA -0.191 4.467 4.640 0.030 0.000 0.227 220 D C 0.719 177.006 176.300 -0.022 0.000 1.164 220 D CA 1.880 55.842 54.000 -0.064 0.000 0.782 220 D CB -1.083 39.678 40.800 -0.066 0.000 1.094 220 D HN 1.080 nan 8.370 nan 0.000 0.425 221 G N -0.640 108.163 108.800 0.006 0.000 2.159 221 G HA2 -0.346 3.632 3.960 0.030 0.000 0.256 221 G HA3 -0.346 3.632 3.960 0.030 0.000 0.256 221 G C 0.038 174.930 174.900 -0.013 0.000 0.977 221 G CA 0.510 45.621 45.100 0.018 0.000 0.652 221 G HN 0.444 nan 8.290 nan 0.000 0.531 222 E N 1.187 121.376 120.200 -0.018 0.000 2.156 222 E HA 0.487 4.855 4.350 0.030 0.000 0.279 222 E C -0.297 176.303 176.600 0.001 0.000 0.965 222 E CA -0.704 55.685 56.400 -0.017 0.000 0.789 222 E CB 0.604 30.292 29.700 -0.021 0.000 1.098 222 E HN 0.186 nan 8.360 nan 0.000 0.397 223 D N 3.246 123.644 120.400 -0.004 0.000 2.487 223 D HA -0.037 4.622 4.640 0.030 0.000 0.243 223 D C -0.069 176.265 176.300 0.056 0.000 1.154 223 D CA 0.458 54.470 54.000 0.021 0.000 0.876 223 D CB 0.651 41.448 40.800 -0.004 0.000 1.161 223 D HN 0.264 nan 8.370 nan 0.000 0.478 224 Q N 2.103 121.972 119.800 0.115 0.000 2.579 224 Q HA 0.076 4.434 4.340 0.030 0.000 0.344 224 Q C 1.023 177.091 176.000 0.115 0.000 0.997 224 Q CA -0.084 55.797 55.803 0.130 0.000 0.991 224 Q CB 0.050 28.913 28.738 0.210 0.000 1.279 224 Q HN 0.429 nan 8.270 nan 0.000 0.420 225 T N 0.152 114.751 114.554 0.076 0.000 2.652 225 T HA -0.172 4.196 4.350 0.030 0.000 0.267 225 T C 1.619 176.350 174.700 0.052 0.000 1.039 225 T CA 1.134 63.269 62.100 0.060 0.000 1.153 225 T CB 0.167 69.055 68.868 0.034 0.000 0.863 225 T HN 0.342 nan 8.240 nan 0.000 0.428 226 Q N 0.839 120.664 119.800 0.042 0.000 2.364 226 Q HA -0.052 4.306 4.340 0.030 0.000 0.207 226 Q C 1.177 177.199 176.000 0.036 0.000 0.970 226 Q CA 0.914 56.736 55.803 0.032 0.000 0.888 226 Q CB -0.070 28.682 28.738 0.024 0.000 0.951 226 Q HN 0.646 nan 8.270 nan 0.000 0.469 227 D N -0.023 120.407 120.400 0.051 0.000 2.398 227 D HA 0.055 4.713 4.640 0.030 0.000 0.210 227 D C -0.186 176.144 176.300 0.051 0.000 1.094 227 D CA 0.187 54.215 54.000 0.045 0.000 0.839 227 D CB 0.823 41.655 40.800 0.054 0.000 0.963 227 D HN -0.003 nan 8.370 nan 0.000 0.506 228 T N 1.171 115.776 114.554 0.085 0.000 2.767 228 T HA 0.139 4.507 4.350 0.030 0.000 0.288 228 T C 0.029 174.791 174.700 0.103 0.000 0.963 228 T CA -0.394 61.783 62.100 0.128 0.000 1.019 228 T CB 2.345 71.344 68.868 0.219 0.000 0.923 228 T HN -0.057 nan 8.240 nan 0.000 0.468 229 E N 2.964 123.237 120.200 0.123 0.000 2.152 229 E HA 0.306 4.674 4.350 0.030 0.000 0.285 229 E C -1.193 175.460 176.600 0.088 0.000 1.043 229 E CA -0.619 55.846 56.400 0.108 0.000 0.839 229 E CB 0.499 30.301 29.700 0.171 0.000 1.069 229 E HN 0.295 nan 8.360 nan 0.000 0.399 230 L N 6.670 127.866 121.223 -0.046 0.000 2.319 230 L HA 0.257 4.615 4.340 0.030 0.000 0.281 230 L C -0.663 176.018 176.870 -0.315 0.000 1.005 230 L CA -0.816 53.940 54.840 -0.141 0.000 0.828 230 L CB 1.449 43.472 42.059 -0.060 0.000 1.227 230 L HN 0.348 nan 8.230 nan 0.000 0.415 231 V N 1.743 121.283 119.914 -0.624 0.000 2.834 231 V HA 0.422 4.561 4.120 0.030 0.000 0.301 231 V C 0.408 176.294 176.094 -0.347 0.000 1.066 231 V CA -0.789 61.143 62.300 -0.613 0.000 1.052 231 V CB 1.105 32.314 31.823 -1.023 0.000 1.021 231 V HN 0.912 nan 8.190 nan 0.000 0.480 232 E N 2.228 122.288 120.200 -0.234 0.000 2.452 232 E HA 0.052 4.420 4.350 0.030 0.000 0.261 232 E C -0.017 176.522 176.600 -0.102 0.000 0.987 232 E CA -0.221 56.097 56.400 -0.137 0.000 0.926 232 E CB 0.468 30.108 29.700 -0.100 0.000 0.934 232 E HN 0.899 nan 8.360 nan 0.000 0.452 233 T N 5.447 119.977 114.554 -0.041 0.000 2.905 233 T HA 0.019 4.387 4.350 0.030 0.000 0.299 233 T C 0.104 174.851 174.700 0.078 0.000 1.024 233 T CA 0.317 62.448 62.100 0.052 0.000 1.151 233 T CB 0.035 68.933 68.868 0.050 0.000 0.987 233 T HN 0.463 nan 8.240 nan 0.000 0.535 234 R N 3.300 123.890 120.500 0.150 0.000 2.750 234 R HA 0.577 4.935 4.340 0.030 0.000 0.281 234 R C -3.269 173.159 176.300 0.213 0.000 0.972 234 R CA -2.498 53.693 56.100 0.152 0.000 0.912 234 R CB 1.530 31.873 30.300 0.073 0.000 1.187 234 R HN 0.267 nan 8.270 nan 0.000 0.464 235 P HA 0.103 nan 4.420 nan 0.000 0.280 235 P C -0.084 177.143 177.300 -0.122 0.000 1.244 235 P CA -0.191 62.844 63.100 -0.109 0.000 0.784 235 P CB 1.719 33.375 31.700 -0.073 0.000 0.913 236 A N 3.131 125.821 122.820 -0.217 0.000 2.016 236 A HA 0.302 4.641 4.320 0.030 0.000 0.217 236 A C 1.651 179.172 177.584 -0.106 0.000 1.162 236 A CA 1.360 53.325 52.037 -0.119 0.000 0.662 236 A CB -1.200 17.726 19.000 -0.123 0.000 0.812 236 A HN 0.691 nan 8.150 nan 0.000 0.450 237 G N -0.117 108.592 108.800 -0.152 0.000 2.179 237 G HA2 -0.226 3.752 3.960 0.030 0.000 0.220 237 G HA3 -0.226 3.752 3.960 0.030 0.000 0.220 237 G C 0.148 174.984 174.900 -0.106 0.000 0.990 237 G CA 0.722 45.757 45.100 -0.108 0.000 0.646 237 G HN 0.832 nan 8.290 nan 0.000 0.517 238 D N -0.399 119.924 120.400 -0.129 0.000 2.538 238 D HA 0.326 4.984 4.640 0.030 0.000 0.231 238 D C 1.263 177.491 176.300 -0.119 0.000 1.229 238 D CA 0.396 54.335 54.000 -0.102 0.000 0.828 238 D CB -0.162 40.593 40.800 -0.075 0.000 1.035 238 D HN 1.118 nan 8.370 nan 0.000 0.495 239 R N -1.405 118.994 120.500 -0.168 0.000 3.218 239 R HA -0.217 4.141 4.340 0.030 0.000 0.397 239 R C -0.366 175.774 176.300 -0.267 0.000 0.440 239 R CA 1.551 57.552 56.100 -0.165 0.000 1.454 239 R CB -2.816 27.411 30.300 -0.123 0.000 1.907 239 R HN 0.306 nan 8.270 nan 0.000 0.306 240 T N -1.319 113.053 114.554 -0.304 0.000 2.862 240 T HA 0.711 5.080 4.350 0.030 0.000 0.276 240 T C 0.016 174.261 174.700 -0.759 0.000 0.974 240 T CA -0.405 61.506 62.100 -0.315 0.000 0.966 240 T CB 0.962 69.755 68.868 -0.125 0.000 1.072 240 T HN 0.198 nan 8.240 nan 0.000 0.538 241 F N -0.446 119.231 119.950 -0.455 0.000 2.611 241 F HA 0.609 5.152 4.527 0.027 0.000 0.324 241 F C 0.354 175.639 175.800 -0.859 0.000 1.061 241 F CA -1.007 56.607 58.000 -0.643 0.000 0.954 241 F CB 2.383 40.941 39.000 -0.737 0.000 1.301 241 F HN 0.579 nan 8.300 nan 0.000 0.482 242 Q N 0.949 120.662 119.800 -0.145 0.000 2.423 242 Q HA 0.640 4.998 4.340 0.030 0.000 0.278 242 Q C -1.445 174.780 176.000 0.374 0.000 1.097 242 Q CA -1.285 54.635 55.803 0.195 0.000 0.809 242 Q CB 3.776 32.661 28.738 0.244 0.000 1.391 242 Q HN 0.527 nan 8.270 nan 0.000 0.428 243 K N 1.392 122.082 120.400 0.483 0.000 2.568 243 K HA 0.502 4.840 4.320 0.030 0.000 0.273 243 K C -1.964 174.740 176.600 0.174 0.000 0.951 243 K CA -0.624 55.794 56.287 0.219 0.000 0.854 243 K CB 1.913 34.545 32.500 0.220 0.000 1.424 243 K HN 0.746 nan 8.250 nan 0.000 0.427 244 W N 0.954 122.186 121.300 -0.114 0.000 3.031 244 W HA 0.821 5.520 4.660 0.065 0.000 0.337 244 W C -1.861 174.555 176.519 -0.172 0.000 1.187 244 W CA -1.127 56.041 57.345 -0.296 0.000 1.166 244 W CB 1.365 30.322 29.460 -0.840 0.000 1.437 244 W HN 0.669 nan 8.180 nan 0.000 0.551 245 A N 1.487 124.522 122.820 0.359 0.000 2.356 245 A HA 0.866 5.204 4.320 0.030 0.000 0.310 245 A C -1.280 176.697 177.584 0.656 0.000 1.075 245 A CA -0.576 51.710 52.037 0.415 0.000 0.746 245 A CB 1.266 20.409 19.000 0.239 0.000 1.221 245 A HN 1.228 nan 8.150 nan 0.000 0.443 246 A N 1.393 124.534 122.820 0.534 0.000 2.401 246 A HA 0.839 5.177 4.320 0.030 0.000 0.310 246 A C -0.461 177.085 177.584 -0.062 0.000 1.075 246 A CA -0.297 51.863 52.037 0.206 0.000 0.746 246 A CB 1.434 20.457 19.000 0.039 0.000 1.277 246 A HN 2.111 nan 8.150 nan 0.000 0.425 247 V N -0.389 119.242 119.914 -0.471 0.000 2.876 247 V HA 0.796 4.934 4.120 0.030 0.000 0.312 247 V C -0.443 175.365 176.094 -0.477 0.000 1.085 247 V CA -0.890 61.123 62.300 -0.478 0.000 0.945 247 V CB 1.351 32.768 31.823 -0.677 0.000 1.017 247 V HN 0.649 nan 8.190 nan 0.000 0.428 248 V N 4.201 123.920 119.914 -0.325 0.000 2.406 248 V HA 0.609 4.747 4.120 0.030 0.000 0.272 248 V C 0.251 176.138 176.094 -0.345 0.000 1.043 248 V CA -0.093 62.026 62.300 -0.301 0.000 0.915 248 V CB 1.265 32.984 31.823 -0.173 0.000 0.988 248 V HN 1.055 nan 8.190 nan 0.000 0.466 249 V N 3.907 123.568 119.914 -0.421 0.000 2.769 249 V HA 0.737 4.876 4.120 0.030 0.000 0.312 249 V C -2.817 173.166 176.094 -0.185 0.000 1.061 249 V CA -3.010 59.028 62.300 -0.437 0.000 0.931 249 V CB 1.948 33.246 31.823 -0.876 0.000 1.010 249 V HN 0.645 nan 8.190 nan 0.000 0.433 250 P HA 0.205 nan 4.420 nan 0.000 0.268 250 P C 0.009 177.323 177.300 0.022 0.000 1.204 250 P CA 0.385 63.494 63.100 0.015 0.000 0.768 250 P CB 0.499 32.238 31.700 0.065 0.000 0.842 251 S N 2.413 118.130 115.700 0.029 0.000 2.546 251 S HA 0.297 4.785 4.470 0.030 0.000 0.290 251 S C 1.616 176.263 174.600 0.079 0.000 1.290 251 S CA 1.284 59.514 58.200 0.051 0.000 1.069 251 S CB -0.583 62.640 63.200 0.038 0.000 0.846 251 S HN 0.893 nan 8.310 nan 0.000 0.495 252 G N 3.187 112.051 108.800 0.106 0.000 2.241 252 G HA2 -0.224 3.755 3.960 0.030 0.000 0.244 252 G HA3 -0.224 3.755 3.960 0.030 0.000 0.244 252 G C 0.323 175.301 174.900 0.129 0.000 0.998 252 G CA 0.236 45.402 45.100 0.111 0.000 0.621 252 G HN 0.679 nan 8.290 nan 0.000 0.519 253 E N 0.212 120.498 120.200 0.145 0.000 2.465 253 E HA 0.248 4.617 4.350 0.030 0.000 0.195 253 E C 1.547 178.320 176.600 0.288 0.000 1.028 253 E CA 0.059 56.577 56.400 0.196 0.000 0.899 253 E CB 0.178 30.009 29.700 0.218 0.000 1.032 253 E HN 0.544 nan 8.360 nan 0.000 0.468 254 E N 0.867 121.216 120.200 0.249 0.000 2.160 254 E HA -0.187 4.181 4.350 0.030 0.000 0.195 254 E C 1.625 178.453 176.600 0.379 0.000 0.991 254 E CA 0.912 57.489 56.400 0.295 0.000 0.810 254 E CB 0.093 30.033 29.700 0.399 0.000 0.742 254 E HN 0.101 nan 8.360 nan 0.000 0.466 255 Q N -0.175 119.799 119.800 0.290 0.000 2.472 255 Q HA 0.029 4.387 4.340 0.030 0.000 0.208 255 Q C 1.375 177.501 176.000 0.209 0.000 0.958 255 Q CA 0.570 56.510 55.803 0.229 0.000 0.932 255 Q CB 0.145 28.967 28.738 0.140 0.000 1.007 255 Q HN 0.277 nan 8.270 nan 0.000 0.508 256 R N -0.843 119.793 120.500 0.227 0.000 2.299 256 R HA 0.034 4.392 4.340 0.030 0.000 0.197 256 R C -0.161 176.125 176.300 -0.022 0.000 0.971 256 R CA 0.221 56.359 56.100 0.065 0.000 1.030 256 R CB 0.338 30.620 30.300 -0.030 0.000 0.932 256 R HN 0.108 nan 8.270 nan 0.000 0.477 257 Y N 0.198 120.608 120.300 0.184 0.000 2.360 257 Y HA 0.255 4.827 4.550 0.036 0.000 0.337 257 Y C 0.406 176.563 175.900 0.429 0.000 1.039 257 Y CA -0.803 57.471 58.100 0.289 0.000 1.109 257 Y CB 1.901 40.456 38.460 0.158 0.000 1.201 257 Y HN -0.136 nan 8.280 nan 0.000 0.458 258 T N -0.721 114.192 114.554 0.599 0.000 2.886 258 T HA 0.428 4.796 4.350 0.030 0.000 0.292 258 T C -1.007 173.769 174.700 0.128 0.000 1.012 258 T CA -0.826 61.463 62.100 0.314 0.000 0.982 258 T CB 0.958 69.891 68.868 0.107 0.000 1.018 258 T HN 0.773 nan 8.240 nan 0.000 0.451 259 c N 4.451 122.800 118.600 -0.418 0.000 2.330 259 c HA 0.569 5.158 4.570 0.030 0.000 0.344 259 c C -0.209 173.584 174.090 -0.495 0.000 1.273 259 c CA -0.320 55.532 56.329 -0.794 0.000 1.879 259 c CB -0.869 40.904 42.510 -1.229 0.000 2.376 259 c HN 0.991 nan 8.230 nan 0.000 0.534 260 H N 4.317 123.217 119.070 -0.284 0.000 2.505 260 H HA 0.520 5.093 4.556 0.030 0.000 0.338 260 H C -0.853 174.384 175.328 -0.152 0.000 1.057 260 H CA -0.449 55.506 56.048 -0.154 0.000 1.202 260 H CB 1.772 31.479 29.762 -0.091 0.000 1.466 260 H HN 0.489 nan 8.280 nan 0.000 0.499 261 V N 4.099 123.994 119.914 -0.031 0.000 2.444 261 V HA 0.213 4.351 4.120 0.030 0.000 0.294 261 V C -0.298 175.782 176.094 -0.023 0.000 1.022 261 V CA -0.766 61.500 62.300 -0.056 0.000 0.850 261 V CB 1.844 33.621 31.823 -0.078 0.000 0.992 261 V HN 0.740 nan 8.190 nan 0.000 0.426 262 Q N 4.057 123.839 119.800 -0.030 0.000 2.330 262 Q HA 0.597 4.955 4.340 0.030 0.000 0.269 262 Q C -1.100 174.907 176.000 0.012 0.000 1.022 262 Q CA -0.562 55.234 55.803 -0.011 0.000 0.796 262 Q CB 2.589 31.312 28.738 -0.025 0.000 1.271 262 Q HN 0.830 nan 8.270 nan 0.000 0.450 263 H N 1.422 120.439 119.070 -0.088 0.000 3.086 263 H HA 0.006 4.582 4.556 0.033 0.000 0.353 263 H C 0.077 175.383 175.328 -0.037 0.000 1.134 263 H CA -0.111 55.882 56.048 -0.091 0.000 1.248 263 H CB 1.706 31.389 29.762 -0.130 0.000 1.878 263 H HN 0.929 nan 8.280 nan 0.000 0.527 264 E N 2.347 122.267 120.200 -0.467 0.000 2.333 264 E HA -0.104 4.264 4.350 0.030 0.000 0.200 264 E C 1.227 177.783 176.600 -0.074 0.000 1.010 264 E CA 1.498 57.748 56.400 -0.250 0.000 0.841 264 E CB -0.107 29.427 29.700 -0.276 0.000 0.757 264 E HN 0.648 nan 8.360 nan 0.000 0.508 265 G N 0.721 109.576 108.800 0.091 0.000 2.813 265 G HA2 0.097 4.075 3.960 0.030 0.000 0.209 265 G HA3 0.097 4.075 3.960 0.030 0.000 0.209 265 G C 0.421 175.433 174.900 0.187 0.000 1.150 265 G CA -0.145 45.113 45.100 0.262 0.000 0.785 265 G HN 0.115 nan 8.290 nan 0.000 0.535 266 L N 0.351 121.663 121.223 0.148 0.000 2.307 266 L HA 0.330 4.689 4.340 0.030 0.000 0.284 266 L C -1.390 175.510 176.870 0.051 0.000 1.023 266 L CA -1.931 52.964 54.840 0.091 0.000 0.810 266 L CB 2.270 44.378 42.059 0.082 0.000 1.231 266 L HN -0.122 nan 8.230 nan 0.000 0.423 267 P HA -0.068 nan 4.420 nan 0.000 0.216 267 P C -0.529 176.783 177.300 0.020 0.000 1.153 267 P CA 1.289 64.405 63.100 0.027 0.000 0.848 267 P CB 0.253 31.969 31.700 0.027 0.000 0.787 268 K N -0.966 119.447 120.400 0.022 0.000 2.426 268 K HA 0.456 4.794 4.320 0.030 0.000 0.251 268 K C -2.896 173.715 176.600 0.019 0.000 0.941 268 K CA -2.374 53.923 56.287 0.017 0.000 0.808 268 K CB 1.231 33.740 32.500 0.016 0.000 1.265 268 K HN -0.223 nan 8.250 nan 0.000 0.432 269 P HA 0.102 nan 4.420 nan 0.000 0.268 269 P C -0.573 176.735 177.300 0.013 0.000 1.204 269 P CA -0.049 63.063 63.100 0.021 0.000 0.768 269 P CB 0.410 32.130 31.700 0.033 0.000 0.842 270 L N 2.417 123.638 121.223 -0.005 0.000 2.375 270 L HA 0.385 4.744 4.340 0.030 0.000 0.271 270 L C 0.599 177.413 176.870 -0.094 0.000 1.107 270 L CA -0.078 54.743 54.840 -0.033 0.000 0.806 270 L CB 0.762 42.804 42.059 -0.029 0.000 1.146 270 L HN 0.299 nan 8.230 nan 0.000 0.447 271 T N 3.557 118.033 114.554 -0.130 0.000 2.792 271 T HA 0.656 5.024 4.350 0.030 0.000 0.280 271 T C -0.513 174.082 174.700 -0.175 0.000 0.990 271 T CA -0.444 61.494 62.100 -0.269 0.000 0.960 271 T CB 1.331 70.049 68.868 -0.250 0.000 0.939 271 T HN 0.139 nan 8.240 nan 0.000 0.439 272 L N 3.069 124.169 121.223 -0.205 0.000 2.362 272 L HA 0.642 5.000 4.340 0.030 0.000 0.271 272 L C 0.251 177.120 176.870 -0.001 0.000 1.002 272 L CA -0.611 54.180 54.840 -0.081 0.000 0.818 272 L CB 1.915 43.934 42.059 -0.068 0.000 1.298 272 L HN 0.414 nan 8.230 nan 0.000 0.420 273 R N 0.497 121.053 120.500 0.094 0.000 2.854 273 R HA 0.347 4.706 4.340 0.030 0.000 0.271 273 R C -1.509 174.964 176.300 0.288 0.000 0.996 273 R CA -0.866 55.360 56.100 0.211 0.000 0.961 273 R CB 1.804 32.188 30.300 0.140 0.000 1.182 273 R HN 0.580 nan 8.270 nan 0.000 0.479 274 W N 2.548 123.964 121.300 0.193 0.000 2.303 274 W HA 0.072 4.754 4.660 0.037 0.000 0.318 274 W C -0.705 175.858 176.519 0.072 0.000 1.362 274 W CA -0.157 57.273 57.345 0.143 0.000 1.234 274 W CB 0.542 30.087 29.460 0.142 0.000 1.248 274 W HN 0.440 nan 8.180 nan 0.000 0.546 275 E N 7.551 127.483 120.200 -0.447 0.000 2.121 275 E HA 0.217 4.585 4.350 0.030 0.000 0.255 275 E C -1.751 174.323 176.600 -0.877 0.000 0.906 275 E CA -1.665 54.407 56.400 -0.546 0.000 0.745 275 E CB 0.551 30.128 29.700 -0.206 0.000 1.155 275 E HN 0.267 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.481 63.100 -1.031 0.000 0.800 276 P CB 0.000 31.147 31.700 -0.922 0.000 0.726