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 2qm4_1_D DATA FIRST_RESID -1 DATA SEQUENCE SGXEELEQGL LXQPWAWLQL AENSLLAKVF ITKQGYALLV SDLQQVWHEQ DATA SEQUENCE VDTSVVSQRA KELNKRLTAP PAAFLCHLDN LLRPLLXXXX XXSEATFSCD DATA SEQUENCE CVADALILRV RSELSGLPFY WNFHCXLASP SLVSQHLIRP LXGXSLALQC DATA SEQUENCE QVRELATLLH XKDLEIQDYQ ESGATLIRDR LKTEPFEENS FLEQFXIEKL DATA SEQUENCE PEACSIGDGK PFVXNLQDLY XAVTTQEVQV G 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.633 174.600 0.055 0.000 1.055 -1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 -1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 3 E N 1.646 121.893 120.200 0.078 0.000 2.118 3 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 3 E C 2.062 178.742 176.600 0.133 0.000 0.992 3 E CA 1.164 57.619 56.400 0.092 0.000 0.804 3 E CB 0.048 29.826 29.700 0.130 0.000 0.741 3 E HN 0.210 nan 8.360 nan 0.000 0.458 4 L N 1.057 122.413 121.223 0.222 0.000 2.017 4 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 4 L C 2.490 179.464 176.870 0.175 0.000 1.073 4 L CA 0.985 56.032 54.840 0.346 0.000 0.745 4 L CB -0.313 41.931 42.059 0.308 0.000 0.894 4 L HN 0.083 nan 8.230 nan 0.000 0.432 5 E N -0.273 120.005 120.200 0.130 0.000 2.106 5 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 5 E C 2.209 178.820 176.600 0.018 0.000 0.984 5 E CA 0.853 57.323 56.400 0.115 0.000 0.806 5 E CB -0.114 29.659 29.700 0.122 0.000 0.750 5 E HN 0.486 nan 8.360 nan 0.000 0.458 6 Q N -0.195 119.570 119.800 -0.059 0.000 1.965 6 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 6 Q C 2.298 178.118 176.000 -0.301 0.000 0.981 6 Q CA 1.528 57.248 55.803 -0.138 0.000 0.834 6 Q CB -0.683 27.989 28.738 -0.109 0.000 0.900 6 Q HN 0.347 nan 8.270 nan 0.000 0.426 7 G N 1.425 109.868 108.800 -0.595 0.000 2.503 7 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.221 7 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.221 7 G C 1.455 175.823 174.900 -0.887 0.000 1.131 7 G CA 1.003 45.303 45.100 -1.332 0.000 0.756 7 G HN 0.294 nan 8.290 nan 0.000 0.572 8 L N 0.220 121.187 121.223 -0.427 0.000 2.131 8 L HA 0.212 4.552 4.340 -0.000 0.000 0.210 8 L C 1.766 178.652 176.870 0.027 0.000 1.092 8 L CA 0.626 55.451 54.840 -0.024 0.000 0.759 8 L CB -0.396 41.767 42.059 0.172 0.000 0.903 8 L HN 0.184 nan 8.230 nan 0.000 0.435 12 P HA 0.384 nan 4.420 nan 0.000 0.278 12 P C -0.731 176.513 177.300 -0.094 0.000 1.266 12 P CA -0.402 62.737 63.100 0.064 0.000 0.807 12 P CB 0.732 32.478 31.700 0.076 0.000 1.094 13 W N 0.260 121.484 121.300 -0.127 0.000 2.272 13 W HA 0.540 5.200 4.660 -0.000 0.000 0.318 13 W C 0.334 176.823 176.519 -0.050 0.000 1.255 13 W CA 0.026 57.325 57.345 -0.077 0.000 1.200 13 W CB 0.763 30.194 29.460 -0.048 0.000 1.170 13 W HN 0.357 nan 8.180 nan 0.000 0.549 14 A N 3.164 126.124 122.820 0.233 0.000 2.337 14 A HA 0.585 4.905 4.320 -0.000 0.000 0.331 14 A C -1.988 175.733 177.584 0.227 0.000 1.137 14 A CA -0.736 51.399 52.037 0.163 0.000 0.807 14 A CB 0.601 19.637 19.000 0.059 0.000 1.250 14 A HN 0.719 nan 8.150 nan 0.000 0.468 15 W N 2.474 123.787 121.300 0.021 0.000 2.322 15 W HA 0.559 5.219 4.660 -0.000 0.000 0.307 15 W C -1.287 175.194 176.519 -0.065 0.000 1.220 15 W CA -0.150 57.195 57.345 -0.000 0.000 1.210 15 W CB 0.977 30.441 29.460 0.007 0.000 1.223 15 W HN 0.429 nan 8.180 nan 0.000 0.511 16 L N 5.275 126.156 121.223 -0.569 0.000 2.296 16 L HA 0.271 4.611 4.340 -0.000 0.000 0.286 16 L C -0.086 176.192 176.870 -0.987 0.000 1.023 16 L CA -0.622 53.808 54.840 -0.683 0.000 0.812 16 L CB 1.581 43.229 42.059 -0.685 0.000 1.223 16 L HN 0.417 nan 8.230 nan 0.000 0.421 17 Q N 2.627 122.030 119.800 -0.661 0.000 2.296 17 Q HA 0.567 4.907 4.340 -0.000 0.000 0.257 17 Q C -1.237 174.632 176.000 -0.218 0.000 0.942 17 Q CA -0.079 55.423 55.803 -0.501 0.000 0.939 17 Q CB 0.917 29.583 28.738 -0.121 0.000 1.198 17 Q HN 0.462 nan 8.270 nan 0.000 0.429 18 L N 2.422 123.527 121.223 -0.197 0.000 2.347 18 L HA 0.645 4.985 4.340 -0.000 0.000 0.268 18 L C 1.142 178.006 176.870 -0.010 0.000 1.019 18 L CA 0.297 55.102 54.840 -0.057 0.000 0.806 18 L CB 0.535 42.540 42.059 -0.090 0.000 1.339 18 L HN 0.836 nan 8.230 nan 0.000 0.463 19 A N 0.612 123.442 122.820 0.016 0.000 1.881 19 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 19 A C 1.216 178.808 177.584 0.013 0.000 1.215 19 A CA 2.618 54.666 52.037 0.019 0.000 0.648 19 A CB -0.951 18.056 19.000 0.012 0.000 0.832 19 A HN 0.837 nan 8.150 nan 0.000 0.455 20 E N -1.339 118.863 120.200 0.002 0.000 3.085 20 E HA 0.503 4.852 4.350 -0.000 0.000 0.179 20 E C -0.278 176.325 176.600 0.004 0.000 0.951 20 E CA 0.312 56.718 56.400 0.010 0.000 1.326 20 E CB -0.591 29.117 29.700 0.012 0.000 1.043 20 E HN 0.696 nan 8.360 nan 0.000 0.457 21 N N -1.028 117.660 118.700 -0.020 0.000 3.522 21 N HA 0.695 5.435 4.740 -0.000 0.000 0.328 21 N C -0.989 174.455 175.510 -0.109 0.000 1.623 21 N CA 0.317 53.350 53.050 -0.029 0.000 0.812 21 N CB 1.934 40.404 38.487 -0.028 0.000 2.008 21 N HN 0.350 nan 8.380 nan 0.000 0.601 22 S N -0.521 115.094 115.700 -0.143 0.000 2.661 22 S HA 0.806 5.276 4.470 -0.000 0.000 0.285 22 S C -1.636 172.800 174.600 -0.273 0.000 1.138 22 S CA -0.764 57.218 58.200 -0.363 0.000 0.855 22 S CB 1.254 64.130 63.200 -0.540 0.000 1.136 22 S HN 0.384 nan 8.310 nan 0.000 0.484 23 L N 0.814 121.802 121.223 -0.391 0.000 2.409 23 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 23 L C -1.510 175.251 176.870 -0.181 0.000 0.992 23 L CA -1.086 53.631 54.840 -0.204 0.000 0.817 23 L CB 1.945 43.907 42.059 -0.161 0.000 1.350 23 L HN 0.525 nan 8.230 nan 0.000 0.411 24 L N 2.156 123.385 121.223 0.010 0.000 2.349 24 L HA 0.710 5.050 4.340 -0.000 0.000 0.275 24 L C 0.138 177.210 176.870 0.336 0.000 1.115 24 L CA 0.264 55.209 54.840 0.175 0.000 0.820 24 L CB 1.226 43.330 42.059 0.076 0.000 1.135 24 L HN 0.705 nan 8.230 nan 0.000 0.445 25 A N 4.189 127.236 122.820 0.377 0.000 2.520 25 A HA 0.788 5.108 4.320 -0.000 0.000 0.298 25 A C -1.056 176.538 177.584 0.018 0.000 1.051 25 A CA -0.776 51.373 52.037 0.187 0.000 0.690 25 A CB 1.548 20.497 19.000 -0.085 0.000 1.281 25 A HN 0.634 nan 8.150 nan 0.000 0.402 26 K N 0.575 120.796 120.400 -0.299 0.000 2.375 26 K HA 0.879 5.199 4.320 -0.000 0.000 0.249 26 K C -1.696 174.778 176.600 -0.209 0.000 0.942 26 K CA -0.814 55.249 56.287 -0.372 0.000 0.806 26 K CB 2.451 34.500 32.500 -0.752 0.000 1.227 26 K HN 0.717 nan 8.250 nan 0.000 0.430 27 V N 2.847 122.704 119.914 -0.095 0.000 3.012 27 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 27 V C -2.166 174.017 176.094 0.148 0.000 1.166 27 V CA -0.775 61.522 62.300 -0.005 0.000 0.974 27 V CB 2.059 33.822 31.823 -0.100 0.000 1.040 27 V HN 0.801 nan 8.190 nan 0.000 0.428 28 F N 6.531 126.503 119.950 0.037 0.000 2.579 28 F HA 0.737 5.264 4.527 -0.000 0.000 0.325 28 F C -0.888 174.981 175.800 0.114 0.000 1.162 28 F CA -0.600 57.437 58.000 0.062 0.000 0.946 28 F CB 1.343 40.384 39.000 0.069 0.000 1.211 28 F HN 0.373 nan 8.300 nan 0.000 0.447 29 I N 5.684 126.043 120.570 -0.353 0.000 2.406 29 I HA 0.488 4.657 4.170 -0.000 0.000 0.290 29 I C -0.055 175.828 176.117 -0.390 0.000 0.999 29 I CA -0.465 60.717 61.300 -0.198 0.000 1.124 29 I CB 2.188 40.146 38.000 -0.071 0.000 1.289 29 I HN 0.692 nan 8.210 nan 0.000 0.441 30 T N 0.981 115.403 114.554 -0.221 0.000 2.762 30 T HA 0.362 4.712 4.350 -0.000 0.000 0.272 30 T C 0.790 175.452 174.700 -0.064 0.000 0.982 30 T CA -0.810 61.189 62.100 -0.169 0.000 1.013 30 T CB 1.466 70.269 68.868 -0.108 0.000 1.309 30 T HN 0.699 nan 8.240 nan 0.000 0.572 31 K N -0.118 120.256 120.400 -0.043 0.000 2.362 31 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 31 K C 1.615 178.215 176.600 -0.000 0.000 1.046 31 K CA 0.892 57.166 56.287 -0.021 0.000 0.952 31 K CB -0.086 32.403 32.500 -0.019 0.000 0.753 31 K HN 0.427 nan 8.250 nan 0.000 0.466 32 Q N 0.632 120.437 119.800 0.009 0.000 2.408 32 Q HA 0.187 4.527 4.340 -0.000 0.000 0.205 32 Q C 0.795 176.807 176.000 0.020 0.000 0.919 32 Q CA 0.840 56.657 55.803 0.023 0.000 0.932 32 Q CB 1.264 30.026 28.738 0.041 0.000 1.058 32 Q HN 0.545 nan 8.270 nan 0.000 0.517 33 G N 0.793 109.604 108.800 0.019 0.000 2.334 33 G HA2 0.093 4.053 3.960 -0.000 0.000 0.249 33 G HA3 0.093 4.053 3.960 -0.000 0.000 0.249 33 G C -1.971 172.976 174.900 0.078 0.000 1.327 33 G CA -0.398 44.695 45.100 -0.011 0.000 0.979 33 G HN 0.159 nan 8.290 nan 0.000 0.471 34 Y N -1.658 118.705 120.300 0.104 0.000 2.597 34 Y HA 0.911 5.460 4.550 -0.000 0.000 0.340 34 Y C -0.274 175.727 175.900 0.169 0.000 1.097 34 Y CA -1.473 56.704 58.100 0.128 0.000 1.037 34 Y CB 1.327 39.868 38.460 0.136 0.000 1.305 34 Y HN 1.707 nan 8.280 nan 0.000 0.463 35 A N 2.625 125.729 122.820 0.473 0.000 2.355 35 A HA 0.813 5.133 4.320 -0.000 0.000 0.317 35 A C -2.117 175.654 177.584 0.312 0.000 1.094 35 A CA -0.718 51.539 52.037 0.367 0.000 0.764 35 A CB 1.465 20.662 19.000 0.329 0.000 1.230 35 A HN 1.025 nan 8.150 nan 0.000 0.448 36 L N 2.047 123.396 121.223 0.210 0.000 2.431 36 L HA 0.833 5.173 4.340 -0.000 0.000 0.266 36 L C -1.904 175.014 176.870 0.079 0.000 0.978 36 L CA -0.538 54.348 54.840 0.076 0.000 0.822 36 L CB 1.972 44.038 42.059 0.010 0.000 1.310 36 L HN 0.619 nan 8.230 nan 0.000 0.409 37 L N 5.604 126.831 121.223 0.006 0.000 2.376 37 L HA 0.784 5.124 4.340 -0.000 0.000 0.275 37 L C -0.924 176.048 176.870 0.170 0.000 0.987 37 L CA -0.429 54.457 54.840 0.077 0.000 0.828 37 L CB 2.049 44.058 42.059 -0.085 0.000 1.249 37 L HN 0.523 nan 8.230 nan 0.000 0.409 38 V N 1.012 121.115 119.914 0.315 0.000 2.769 38 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 38 V C -0.523 175.863 176.094 0.487 0.000 1.061 38 V CA -0.469 62.059 62.300 0.380 0.000 0.931 38 V CB 1.868 33.799 31.823 0.180 0.000 1.010 38 V HN 0.764 nan 8.190 nan 0.000 0.433 39 S N 1.152 117.073 115.700 0.368 0.000 2.546 39 S HA 0.470 4.940 4.470 -0.000 0.000 0.272 39 S C -0.377 174.317 174.600 0.157 0.000 1.140 39 S CA 0.041 58.371 58.200 0.217 0.000 0.920 39 S CB 1.867 65.030 63.200 -0.062 0.000 1.083 39 S HN 1.161 nan 8.310 nan 0.000 0.476 40 D N 3.974 124.509 120.400 0.226 0.000 2.342 40 D HA 0.165 4.805 4.640 -0.000 0.000 0.221 40 D C 1.181 177.498 176.300 0.028 0.000 1.101 40 D CA -0.078 54.002 54.000 0.133 0.000 0.837 40 D CB -0.438 40.491 40.800 0.215 0.000 0.938 40 D HN 0.625 nan 8.370 nan 0.000 0.508 41 L N -1.389 119.803 121.223 -0.052 0.000 4.800 41 L HA -0.289 4.051 4.340 -0.000 0.000 0.412 41 L C 1.188 177.999 176.870 -0.099 0.000 1.063 41 L CA 0.823 55.591 54.840 -0.120 0.000 1.114 41 L CB -1.313 40.679 42.059 -0.111 0.000 2.089 41 L HN 0.205 nan 8.230 nan 0.000 0.686 42 Q N -0.793 118.959 119.800 -0.079 0.000 2.580 42 Q HA 0.249 4.589 4.340 -0.000 0.000 0.239 42 Q C 0.558 176.452 176.000 -0.176 0.000 0.873 42 Q CA 0.530 56.279 55.803 -0.090 0.000 0.951 42 Q CB 0.847 29.565 28.738 -0.033 0.000 1.172 42 Q HN 0.564 nan 8.270 nan 0.000 0.616 43 Q N 0.478 120.105 119.800 -0.289 0.000 2.399 43 Q HA 0.591 4.931 4.340 -0.000 0.000 0.276 43 Q C -1.211 174.381 176.000 -0.679 0.000 1.098 43 Q CA -0.615 54.828 55.803 -0.600 0.000 0.827 43 Q CB 3.198 31.348 28.738 -0.979 0.000 1.386 43 Q HN -0.093 nan 8.270 nan 0.000 0.443 44 V N 0.862 120.393 119.914 -0.639 0.000 2.540 44 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 44 V C -0.910 174.970 176.094 -0.357 0.000 1.035 44 V CA -0.815 61.300 62.300 -0.308 0.000 0.873 44 V CB 1.304 33.076 31.823 -0.085 0.000 0.992 44 V HN 0.624 nan 8.190 nan 0.000 0.428 45 W N 2.763 124.127 121.300 0.106 0.000 2.781 45 W HA 0.591 5.251 4.660 -0.000 0.000 0.345 45 W C -0.461 176.161 176.519 0.172 0.000 1.085 45 W CA -0.519 56.898 57.345 0.119 0.000 1.198 45 W CB 1.797 31.308 29.460 0.085 0.000 1.423 45 W HN 0.631 nan 8.180 nan 0.000 0.532 46 H N 1.094 120.343 119.070 0.299 0.000 2.894 46 H HA 0.314 4.870 4.556 -0.000 0.000 0.367 46 H C -1.614 173.845 175.328 0.220 0.000 1.144 46 H CA -0.234 55.931 56.048 0.195 0.000 1.180 46 H CB 2.841 32.672 29.762 0.115 0.000 1.758 46 H HN 0.575 nan 8.280 nan 0.000 0.541 47 E N 3.609 123.551 120.200 -0.430 0.000 2.331 47 E HA 0.227 4.577 4.350 -0.000 0.000 0.275 47 E C -1.727 174.662 176.600 -0.353 0.000 0.895 47 E CA -0.659 55.577 56.400 -0.273 0.000 0.753 47 E CB 2.709 32.527 29.700 0.196 0.000 1.216 47 E HN 0.648 nan 8.360 nan 0.000 0.434 48 Q N 3.360 123.046 119.800 -0.191 0.000 2.285 48 Q HA 0.494 4.834 4.340 -0.000 0.000 0.269 48 Q C -1.624 174.330 176.000 -0.078 0.000 1.030 48 Q CA -0.765 55.010 55.803 -0.046 0.000 0.788 48 Q CB 2.088 30.870 28.738 0.073 0.000 1.266 48 Q HN 0.468 nan 8.270 nan 0.000 0.438 49 V N 0.581 120.345 119.914 -0.250 0.000 3.001 49 V HA 0.747 4.867 4.120 -0.000 0.000 0.314 49 V C -0.925 175.063 176.094 -0.177 0.000 1.099 49 V CA -0.728 61.426 62.300 -0.244 0.000 0.989 49 V CB 1.976 33.585 31.823 -0.356 0.000 1.040 49 V HN 0.918 nan 8.190 nan 0.000 0.434 50 D N 0.767 121.121 120.400 -0.078 0.000 2.569 50 D HA 0.432 5.072 4.640 -0.000 0.000 0.266 50 D C 1.139 177.437 176.300 -0.005 0.000 1.164 50 D CA 0.303 54.286 54.000 -0.029 0.000 1.071 50 D CB 0.889 41.690 40.800 0.002 0.000 1.183 50 D HN 0.718 nan 8.370 nan 0.000 0.613 51 T N -2.993 111.574 114.554 0.020 0.000 2.904 51 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 51 T C 1.787 176.527 174.700 0.066 0.000 1.059 51 T CA 1.111 63.239 62.100 0.047 0.000 1.137 51 T CB -0.675 68.218 68.868 0.042 0.000 0.879 51 T HN 0.256 nan 8.240 nan 0.000 0.467 52 S N 1.252 116.980 115.700 0.047 0.000 2.370 52 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 52 S C 2.176 176.809 174.600 0.056 0.000 1.033 52 S CA 1.157 59.385 58.200 0.047 0.000 1.011 52 S CB -0.572 62.645 63.200 0.029 0.000 0.852 52 S HN 0.405 nan 8.310 nan 0.000 0.457 53 V N 1.255 121.199 119.914 0.051 0.000 2.453 53 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 53 V C 2.274 178.458 176.094 0.151 0.000 1.048 53 V CA 1.066 63.398 62.300 0.054 0.000 1.049 53 V CB -0.627 31.208 31.823 0.020 0.000 0.672 53 V HN 0.321 nan 8.190 nan 0.000 0.457 54 V N 1.125 121.166 119.914 0.212 0.000 2.287 54 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 54 V C 2.725 179.016 176.094 0.329 0.000 1.053 54 V CA 2.514 65.039 62.300 0.375 0.000 1.027 54 V CB -0.856 31.091 31.823 0.208 0.000 0.646 54 V HN 0.766 nan 8.190 nan 0.000 0.447 55 S N -0.971 114.861 115.700 0.221 0.000 2.387 55 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 55 S C 1.976 176.660 174.600 0.141 0.000 1.026 55 S CA 1.473 59.800 58.200 0.213 0.000 0.972 55 S CB -0.394 62.911 63.200 0.175 0.000 0.814 55 S HN 0.632 nan 8.310 nan 0.000 0.477 56 Q N 1.240 121.095 119.800 0.091 0.000 2.002 56 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 56 Q C 2.542 178.535 176.000 -0.012 0.000 0.988 56 Q CA 1.659 57.480 55.803 0.029 0.000 0.843 56 Q CB -0.178 28.560 28.738 -0.001 0.000 0.908 56 Q HN 0.645 nan 8.270 nan 0.000 0.420 57 R N -0.518 119.964 120.500 -0.031 0.000 2.115 57 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 57 R C 2.112 178.321 176.300 -0.151 0.000 1.111 57 R CA 0.987 56.971 56.100 -0.193 0.000 0.976 57 R CB -0.210 29.817 30.300 -0.455 0.000 0.870 57 R HN 0.303 nan 8.270 nan 0.000 0.445 58 A N 1.603 124.458 122.820 0.059 0.000 1.883 58 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 58 A C 1.950 179.488 177.584 -0.078 0.000 1.186 58 A CA 1.445 53.443 52.037 -0.064 0.000 0.624 58 A CB -0.414 18.414 19.000 -0.287 0.000 0.822 58 A HN 0.168 nan 8.150 nan 0.000 0.444 59 K N -0.131 120.270 120.400 0.001 0.000 2.032 59 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 59 K C 1.873 178.449 176.600 -0.041 0.000 1.048 59 K CA 1.909 58.201 56.287 0.008 0.000 0.927 59 K CB -0.477 32.039 32.500 0.027 0.000 0.712 59 K HN 0.728 nan 8.250 nan 0.000 0.441 60 E N 0.306 120.459 120.200 -0.079 0.000 2.118 60 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 60 E C 1.925 178.443 176.600 -0.136 0.000 0.992 60 E CA 0.977 57.310 56.400 -0.111 0.000 0.804 60 E CB -0.003 29.610 29.700 -0.145 0.000 0.741 60 E HN 0.224 nan 8.360 nan 0.000 0.458 61 L N -0.219 120.906 121.223 -0.164 0.000 2.590 61 L HA 0.147 4.486 4.340 -0.000 0.000 0.227 61 L C -0.188 176.613 176.870 -0.115 0.000 1.099 61 L CA 0.050 54.773 54.840 -0.194 0.000 0.872 61 L CB 0.179 42.080 42.059 -0.264 0.000 1.088 61 L HN -0.035 nan 8.230 nan 0.000 0.479 62 N N 0.016 118.676 118.700 -0.066 0.000 2.617 62 N HA 0.103 4.843 4.740 -0.000 0.000 0.263 62 N C 0.438 175.979 175.510 0.052 0.000 1.074 62 N CA -0.287 52.779 53.050 0.025 0.000 0.841 62 N CB 1.040 39.532 38.487 0.010 0.000 1.221 62 N HN 0.057 nan 8.380 nan 0.000 0.529 63 K N 0.523 120.953 120.400 0.050 0.000 2.400 63 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 63 K C 1.057 177.697 176.600 0.067 0.000 1.033 63 K CA 0.454 56.767 56.287 0.044 0.000 1.021 63 K CB 0.454 32.965 32.500 0.018 0.000 0.808 63 K HN 0.218 nan 8.250 nan 0.000 0.505 64 R N 1.158 121.714 120.500 0.092 0.000 2.280 64 R HA 0.283 4.622 4.340 -0.000 0.000 0.195 64 R C 0.419 176.777 176.300 0.097 0.000 0.935 64 R CA 0.172 56.325 56.100 0.088 0.000 1.033 64 R CB 0.035 30.390 30.300 0.093 0.000 0.964 64 R HN 0.290 nan 8.270 nan 0.000 0.489 65 L N -4.446 116.857 121.223 0.134 0.000 2.710 65 L HA 0.622 4.962 4.340 -0.000 0.000 0.260 65 L C -1.283 175.725 176.870 0.230 0.000 0.993 65 L CA -0.895 54.039 54.840 0.157 0.000 0.877 65 L CB 2.401 44.560 42.059 0.166 0.000 1.461 65 L HN -0.268 nan 8.230 nan 0.000 0.413 66 T N 0.288 114.966 114.554 0.207 0.000 2.883 66 T HA 0.966 5.316 4.350 -0.000 0.000 0.296 66 T C -1.204 173.554 174.700 0.098 0.000 1.117 66 T CA 0.229 62.488 62.100 0.266 0.000 1.006 66 T CB 1.930 70.897 68.868 0.165 0.000 1.191 66 T HN 1.483 nan 8.240 nan 0.000 0.508 67 A N 2.533 125.337 122.820 -0.028 0.000 2.544 67 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 67 A C -3.116 174.272 177.584 -0.327 0.000 1.055 67 A CA -1.163 50.651 52.037 -0.371 0.000 0.651 67 A CB 0.271 18.764 19.000 -0.845 0.000 1.296 67 A HN 0.653 nan 8.150 nan 0.000 0.431 68 P HA 0.248 nan 4.420 nan 0.000 0.269 68 P C -1.856 175.353 177.300 -0.151 0.000 1.215 68 P CA -0.940 62.074 63.100 -0.144 0.000 0.780 68 P CB 0.255 31.884 31.700 -0.118 0.000 0.898 69 P HA -0.223 nan 4.420 nan 0.000 0.216 69 P C 1.105 178.438 177.300 0.056 0.000 1.150 69 P CA 1.726 64.917 63.100 0.151 0.000 0.837 69 P CB -0.363 31.418 31.700 0.135 0.000 0.786 70 A N 0.408 123.218 122.820 -0.017 0.000 1.978 70 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 70 A C 2.457 179.994 177.584 -0.079 0.000 1.170 70 A CA 2.218 54.232 52.037 -0.038 0.000 0.636 70 A CB -1.445 17.529 19.000 -0.044 0.000 0.810 70 A HN 0.254 nan 8.150 nan 0.000 0.448 71 A N -1.089 121.629 122.820 -0.169 0.000 1.897 71 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 71 A C 1.862 179.313 177.584 -0.221 0.000 1.181 71 A CA 1.353 53.243 52.037 -0.245 0.000 0.620 71 A CB -0.671 18.102 19.000 -0.378 0.000 0.821 71 A HN 0.417 nan 8.150 nan 0.000 0.443 72 F N 0.198 120.087 119.950 -0.102 0.000 2.134 72 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 72 F C 2.082 177.784 175.800 -0.164 0.000 1.097 72 F CA 0.922 58.836 58.000 -0.142 0.000 1.264 72 F CB -0.880 38.094 39.000 -0.042 0.000 1.001 72 F HN 0.087 nan 8.300 nan 0.000 0.479 73 L N -1.202 120.050 121.223 0.048 0.000 2.046 73 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 73 L C 2.721 179.569 176.870 -0.036 0.000 1.077 73 L CA 1.242 56.075 54.840 -0.012 0.000 0.747 73 L CB -0.737 41.328 42.059 0.010 0.000 0.896 73 L HN 0.371 nan 8.230 nan 0.000 0.432 74 C N -0.809 118.466 119.300 -0.041 0.000 2.429 74 C HA -0.237 4.223 4.460 -0.000 0.000 0.277 74 C C 2.886 177.853 174.990 -0.038 0.000 1.262 74 C CA 1.046 60.033 59.018 -0.050 0.000 1.733 74 C CB -0.973 26.731 27.740 -0.059 0.000 2.010 74 C HN 0.591 nan 8.230 nan 0.000 0.483 75 H N 0.031 119.013 119.070 -0.147 0.000 2.357 75 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 75 H C 2.198 177.446 175.328 -0.135 0.000 1.082 75 H CA 1.964 57.904 56.048 -0.180 0.000 1.342 75 H CB -0.296 29.274 29.762 -0.319 0.000 1.389 75 H HN 0.485 nan 8.280 nan 0.000 0.511 76 L N 0.504 121.626 121.223 -0.169 0.000 2.042 76 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 76 L C 2.544 179.343 176.870 -0.118 0.000 1.076 76 L CA 1.570 56.316 54.840 -0.158 0.000 0.749 76 L CB -0.529 41.414 42.059 -0.192 0.000 0.893 76 L HN 0.289 nan 8.230 nan 0.000 0.432 77 D N 0.093 120.430 120.400 -0.104 0.000 2.123 77 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 77 D C 1.916 178.163 176.300 -0.089 0.000 0.992 77 D CA 1.183 55.131 54.000 -0.086 0.000 0.833 77 D CB -0.043 40.706 40.800 -0.085 0.000 0.954 77 D HN 0.198 nan 8.370 nan 0.000 0.455 78 N N -0.252 118.373 118.700 -0.125 0.000 2.142 78 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 78 N C 2.010 177.444 175.510 -0.127 0.000 1.023 78 N CA 0.771 53.749 53.050 -0.119 0.000 0.852 78 N CB -0.326 38.087 38.487 -0.122 0.000 0.998 78 N HN 0.347 nan 8.380 nan 0.000 0.424 79 L N -0.720 120.382 121.223 -0.202 0.000 2.109 79 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 79 L C 2.074 178.961 176.870 0.029 0.000 1.086 79 L CA 0.857 55.639 54.840 -0.096 0.000 0.760 79 L CB -0.638 41.344 42.059 -0.128 0.000 0.910 79 L HN -0.005 nan 8.230 nan 0.000 0.437 80 L N 0.034 121.270 121.223 0.021 0.000 2.068 80 L HA -0.063 4.277 4.340 -0.000 0.000 0.204 80 L C 3.496 180.371 176.870 0.008 0.000 1.076 80 L CA 1.194 56.059 54.840 0.042 0.000 0.753 80 L CB -0.844 41.224 42.059 0.016 0.000 0.910 80 L HN 0.268 nan 8.230 nan 0.000 0.439 81 R N 1.110 121.605 120.500 -0.009 0.000 2.113 81 R HA -0.189 4.151 4.340 -0.000 0.000 0.231 81 R C 0.343 176.648 176.300 0.008 0.000 1.129 81 R CA 2.283 58.380 56.100 -0.005 0.000 0.915 81 R CB -3.021 27.271 30.300 -0.014 0.000 0.837 81 R HN 0.453 nan 8.270 nan 0.000 0.430 82 P HA 0.127 nan 4.420 nan 0.000 0.215 82 P C -0.069 177.249 177.300 0.030 0.000 1.157 82 P CA 0.588 63.698 63.100 0.016 0.000 0.869 82 P CB 0.156 31.862 31.700 0.010 0.000 0.781 83 L N 0.910 122.157 121.223 0.040 0.000 2.301 83 L HA 0.643 4.983 4.340 -0.000 0.000 0.278 83 L C 0.349 177.264 176.870 0.074 0.000 1.022 83 L CA -0.336 54.539 54.840 0.059 0.000 0.854 83 L CB 0.804 42.900 42.059 0.061 0.000 1.226 83 L HN 0.027 nan 8.230 nan 0.000 0.429 92 E N -0.444 119.790 120.200 0.058 0.000 3.112 92 E HA 0.011 4.361 4.350 -0.000 0.000 0.272 92 E C 1.053 177.661 176.600 0.014 0.000 1.042 92 E CA 2.147 58.568 56.400 0.036 0.000 0.802 92 E CB -2.495 27.223 29.700 0.030 0.000 1.404 92 E HN 2.526 nan 8.360 nan 0.000 0.460 93 A N -0.684 122.142 122.820 0.009 0.000 2.340 93 A HA 0.795 5.115 4.320 -0.000 0.000 0.331 93 A C 0.314 177.828 177.584 -0.116 0.000 1.140 93 A CA 0.394 52.366 52.037 -0.108 0.000 0.801 93 A CB 1.606 20.479 19.000 -0.213 0.000 1.234 93 A HN 0.584 nan 8.150 nan 0.000 0.469 94 T N 1.800 116.226 114.554 -0.213 0.000 2.779 94 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 94 T C -0.939 173.600 174.700 -0.269 0.000 0.987 94 T CA 0.177 62.209 62.100 -0.114 0.000 0.966 94 T CB 0.187 69.031 68.868 -0.039 0.000 0.933 94 T HN 0.337 nan 8.240 nan 0.000 0.442 95 F N 2.031 121.990 119.950 0.015 0.000 2.458 95 F HA 0.681 5.208 4.527 -0.000 0.000 0.330 95 F C 0.874 176.662 175.800 -0.019 0.000 1.082 95 F CA -0.572 57.431 58.000 0.004 0.000 0.995 95 F CB 1.879 40.862 39.000 -0.029 0.000 1.170 95 F HN 0.619 nan 8.300 nan 0.000 0.478 96 S N 0.712 116.506 115.700 0.158 0.000 2.607 96 S HA 0.836 5.306 4.470 -0.000 0.000 0.273 96 S C -1.070 173.547 174.600 0.028 0.000 1.148 96 S CA -0.972 57.264 58.200 0.061 0.000 0.833 96 S CB 1.424 64.636 63.200 0.020 0.000 1.130 96 S HN 1.124 nan 8.310 nan 0.000 0.470 97 C N -0.067 119.213 119.300 -0.034 0.000 3.086 97 C HA 0.970 5.430 4.460 -0.000 0.000 0.311 97 C C -1.397 173.527 174.990 -0.110 0.000 1.260 97 C CA -0.497 58.467 59.018 -0.091 0.000 1.426 97 C CB 0.470 28.122 27.740 -0.147 0.000 1.826 97 C HN 1.210 nan 8.230 nan 0.000 0.474 98 D N -0.066 120.252 120.400 -0.137 0.000 2.552 98 D HA 0.688 5.327 4.640 -0.000 0.000 0.239 98 D C -1.216 174.989 176.300 -0.158 0.000 1.139 98 D CA -0.398 53.528 54.000 -0.124 0.000 0.914 98 D CB 1.430 42.177 40.800 -0.089 0.000 1.461 98 D HN 0.809 nan 8.370 nan 0.000 0.462 99 C N 0.879 120.109 119.300 -0.116 0.000 2.369 99 C HA 0.690 5.150 4.460 -0.000 0.000 0.322 99 C C -0.654 174.316 174.990 -0.034 0.000 1.258 99 C CA -0.612 58.347 59.018 -0.098 0.000 1.487 99 C CB 0.971 28.670 27.740 -0.068 0.000 2.165 99 C HN 0.497 nan 8.230 nan 0.000 0.483 100 V N 4.285 124.190 119.914 -0.015 0.000 2.349 100 V HA 0.673 4.793 4.120 -0.000 0.000 0.284 100 V C 0.800 176.924 176.094 0.050 0.000 1.014 100 V CA 0.675 62.984 62.300 0.014 0.000 0.826 100 V CB 0.383 32.210 31.823 0.006 0.000 1.009 100 V HN 1.401 nan 8.190 nan 0.000 0.431 101 A N 4.847 127.703 122.820 0.059 0.000 5.150 101 A HA -0.298 4.022 4.320 -0.000 0.000 0.324 101 A C 1.290 178.953 177.584 0.131 0.000 1.862 101 A CA 1.723 53.807 52.037 0.079 0.000 0.710 101 A CB -1.537 17.502 19.000 0.064 0.000 1.367 101 A HN 1.118 nan 8.150 nan 0.000 0.380 102 D N 0.828 121.316 120.400 0.147 0.000 2.427 102 D HA 0.548 5.188 4.640 -0.000 0.000 0.224 102 D C 0.221 176.713 176.300 0.321 0.000 1.157 102 D CA 0.942 55.077 54.000 0.225 0.000 0.828 102 D CB -0.421 40.465 40.800 0.143 0.000 0.974 102 D HN 1.297 nan 8.370 nan 0.000 0.498 103 A N 0.646 123.600 122.820 0.223 0.000 2.325 103 A HA 0.650 4.970 4.320 -0.000 0.000 0.333 103 A C -0.946 176.602 177.584 -0.060 0.000 1.155 103 A CA -0.869 51.255 52.037 0.145 0.000 0.814 103 A CB 1.305 20.357 19.000 0.086 0.000 1.206 103 A HN 0.347 nan 8.150 nan 0.000 0.482 104 L N 2.927 123.981 121.223 -0.281 0.000 2.376 104 L HA 0.680 5.019 4.340 -0.000 0.000 0.275 104 L C -1.406 175.270 176.870 -0.323 0.000 0.987 104 L CA -0.583 53.926 54.840 -0.552 0.000 0.828 104 L CB 1.152 42.396 42.059 -1.358 0.000 1.249 104 L HN 0.640 nan 8.230 nan 0.000 0.409 105 I N 5.976 126.375 120.570 -0.284 0.000 2.307 105 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 105 I C -0.698 175.310 176.117 -0.181 0.000 1.021 105 I CA -0.606 60.526 61.300 -0.279 0.000 1.224 105 I CB 1.632 39.415 38.000 -0.361 0.000 1.376 105 I HN 0.449 nan 8.210 nan 0.000 0.470 106 L N 8.329 129.515 121.223 -0.062 0.000 2.255 106 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 106 L C -0.150 176.836 176.870 0.193 0.000 1.046 106 L CA 0.036 54.925 54.840 0.081 0.000 0.816 106 L CB 0.235 42.366 42.059 0.119 0.000 1.197 106 L HN 0.472 nan 8.230 nan 0.000 0.427 107 R N 4.106 124.671 120.500 0.108 0.000 2.312 107 R HA 0.694 5.034 4.340 -0.000 0.000 0.311 107 R C -1.241 175.106 176.300 0.080 0.000 1.004 107 R CA -0.803 55.327 56.100 0.050 0.000 0.902 107 R CB 2.172 32.455 30.300 -0.027 0.000 1.073 107 R HN 0.501 nan 8.270 nan 0.000 0.457 108 V N 3.947 123.876 119.914 0.026 0.000 2.709 108 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 108 V C -1.087 174.955 176.094 -0.086 0.000 1.062 108 V CA -0.821 61.374 62.300 -0.175 0.000 0.901 108 V CB 1.820 33.492 31.823 -0.250 0.000 1.003 108 V HN 0.883 nan 8.190 nan 0.000 0.425 109 R N 4.276 124.690 120.500 -0.144 0.000 2.686 109 R HA 0.945 5.284 4.340 -0.000 0.000 0.286 109 R C -0.726 175.500 176.300 -0.124 0.000 0.969 109 R CA -0.111 55.911 56.100 -0.130 0.000 0.898 109 R CB 2.256 32.512 30.300 -0.073 0.000 1.183 109 R HN 0.826 nan 8.270 nan 0.000 0.456 110 S N 0.435 116.096 115.700 -0.065 0.000 3.003 110 S HA 0.381 4.851 4.470 -0.000 0.000 0.313 110 S C -1.216 173.407 174.600 0.039 0.000 1.230 110 S CA -1.024 57.188 58.200 0.020 0.000 0.977 110 S CB 0.806 64.064 63.200 0.098 0.000 1.340 110 S HN 0.857 nan 8.310 nan 0.000 0.608 111 E N -0.172 120.082 120.200 0.089 0.000 2.288 111 E HA 0.785 5.134 4.350 -0.000 0.000 0.268 111 E C -1.753 174.831 176.600 -0.026 0.000 0.885 111 E CA -1.053 55.369 56.400 0.038 0.000 0.767 111 E CB 1.878 31.582 29.700 0.006 0.000 1.220 111 E HN 0.502 nan 8.360 nan 0.000 0.427 112 L N 1.818 122.956 121.223 -0.141 0.000 2.470 112 L HA 0.343 4.683 4.340 -0.000 0.000 0.268 112 L C -0.640 176.133 176.870 -0.162 0.000 0.964 112 L CA 0.008 54.633 54.840 -0.357 0.000 0.839 112 L CB 1.878 43.471 42.059 -0.775 0.000 1.276 112 L HN 0.821 nan 8.230 nan 0.000 0.403 113 S N 3.006 118.622 115.700 -0.140 0.000 3.561 113 S HA -0.124 4.345 4.470 -0.000 0.000 0.318 113 S C 1.047 175.621 174.600 -0.043 0.000 1.181 113 S CA 1.477 59.629 58.200 -0.080 0.000 0.916 113 S CB -2.021 61.139 63.200 -0.068 0.000 0.966 113 S HN 2.229 nan 8.310 nan 0.000 0.550 114 G N -0.501 108.276 108.800 -0.038 0.000 2.160 114 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 114 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 114 G C -0.145 174.750 174.900 -0.008 0.000 1.008 114 G CA 0.642 45.731 45.100 -0.018 0.000 0.724 114 G HN 0.733 nan 8.290 nan 0.000 0.514 115 L N -0.274 120.945 121.223 -0.007 0.000 2.341 115 L HA 0.553 4.893 4.340 -0.000 0.000 0.267 115 L C -2.091 174.778 176.870 -0.001 0.000 1.009 115 L CA -2.765 52.082 54.840 0.011 0.000 0.819 115 L CB 2.170 44.251 42.059 0.037 0.000 1.323 115 L HN -0.183 nan 8.230 nan 0.000 0.425 116 P HA 0.043 nan 4.420 nan 0.000 0.266 116 P C -1.344 175.849 177.300 -0.178 0.000 1.195 116 P CA 0.298 63.307 63.100 -0.151 0.000 0.768 116 P CB 0.279 31.902 31.700 -0.129 0.000 0.838 117 F N 3.641 123.291 119.950 -0.500 0.000 2.565 117 F HA 0.575 5.102 4.527 -0.000 0.000 0.313 117 F C -1.601 173.894 175.800 -0.509 0.000 1.091 117 F CA -0.751 57.032 58.000 -0.361 0.000 0.915 117 F CB 1.371 40.291 39.000 -0.133 0.000 1.208 117 F HN 0.212 nan 8.300 nan 0.000 0.453 118 Y N 5.019 124.730 120.300 -0.981 0.000 2.406 118 Y HA 0.402 4.952 4.550 -0.000 0.000 0.340 118 Y C -1.094 174.370 175.900 -0.726 0.000 0.975 118 Y CA -1.305 56.422 58.100 -0.622 0.000 1.056 118 Y CB 1.742 39.975 38.460 -0.378 0.000 1.210 118 Y HN 0.689 nan 8.280 nan 0.000 0.448 119 W N 4.329 125.370 121.300 -0.431 0.000 3.022 119 W HA 0.458 5.118 4.660 -0.000 0.000 0.335 119 W C -1.839 174.503 176.519 -0.296 0.000 1.133 119 W CA -0.707 56.405 57.345 -0.388 0.000 1.219 119 W CB 2.313 31.571 29.460 -0.337 0.000 1.409 119 W HN 0.545 nan 8.180 nan 0.000 0.507 120 N N 4.196 122.286 118.700 -1.017 0.000 2.354 120 N HA 0.358 5.098 4.740 -0.000 0.000 0.287 120 N C -1.410 173.668 175.510 -0.720 0.000 1.016 120 N CA -0.429 52.243 53.050 -0.630 0.000 0.871 120 N CB 1.415 39.632 38.487 -0.451 0.000 1.299 120 N HN 0.134 nan 8.380 nan 0.000 0.482 121 F N 1.433 121.299 119.950 -0.141 0.000 2.404 121 F HA 0.202 4.729 4.527 -0.000 0.000 0.358 121 F C 1.216 176.964 175.800 -0.087 0.000 1.120 121 F CA -0.377 57.659 58.000 0.059 0.000 1.144 121 F CB 0.634 39.723 39.000 0.148 0.000 1.133 121 F HN 0.253 nan 8.300 nan 0.000 0.495 122 H N 3.867 123.014 119.070 0.129 0.000 2.821 122 H HA 0.247 4.803 4.556 -0.000 0.000 0.262 122 H C -0.170 175.219 175.328 0.102 0.000 1.402 122 H CA -0.446 55.633 56.048 0.052 0.000 1.293 122 H CB 0.366 30.118 29.762 -0.018 0.000 1.533 122 H HN 0.647 nan 8.280 nan 0.000 0.528 126 A N 2.418 125.240 122.820 0.003 0.000 2.407 126 A HA 0.636 4.956 4.320 -0.000 0.000 0.248 126 A C 0.452 178.025 177.584 -0.018 0.000 1.082 126 A CA 0.398 52.454 52.037 0.031 0.000 0.785 126 A CB 0.237 19.251 19.000 0.024 0.000 1.020 126 A HN 1.128 nan 8.150 nan 0.000 0.489 127 S N 2.259 117.944 115.700 -0.025 0.000 2.568 127 S HA 0.212 4.682 4.470 -0.000 0.000 0.282 127 S C -1.817 172.771 174.600 -0.019 0.000 1.338 127 S CA -0.513 57.675 58.200 -0.020 0.000 1.045 127 S CB 0.315 63.501 63.200 -0.024 0.000 0.873 127 S HN 0.474 nan 8.310 nan 0.000 0.516 128 P HA -0.136 nan 4.420 nan 0.000 0.218 128 P C 1.568 178.874 177.300 0.010 0.000 1.154 128 P CA 1.628 64.725 63.100 -0.006 0.000 0.872 128 P CB -0.138 31.559 31.700 -0.006 0.000 0.790 129 S N -0.998 114.709 115.700 0.010 0.000 2.368 129 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 129 S C 1.845 176.479 174.600 0.056 0.000 1.030 129 S CA 1.076 59.291 58.200 0.024 0.000 0.999 129 S CB -1.069 62.140 63.200 0.015 0.000 0.844 129 S HN 0.124 nan 8.310 nan 0.000 0.459 130 L N 0.995 122.244 121.223 0.043 0.000 2.083 130 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 130 L C 2.272 179.250 176.870 0.179 0.000 1.083 130 L CA 0.803 55.707 54.840 0.108 0.000 0.752 130 L CB -0.590 41.417 42.059 -0.086 0.000 0.899 130 L HN 0.212 nan 8.230 nan 0.000 0.433 131 V N -0.463 119.505 119.914 0.090 0.000 2.358 131 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 131 V C 2.688 178.853 176.094 0.117 0.000 1.047 131 V CA 1.967 64.324 62.300 0.095 0.000 1.035 131 V CB -0.511 31.324 31.823 0.020 0.000 0.658 131 V HN 0.632 nan 8.190 nan 0.000 0.452 132 S N -0.640 115.112 115.700 0.086 0.000 2.387 132 S HA -0.268 4.202 4.470 -0.000 0.000 0.226 132 S C 2.007 176.662 174.600 0.092 0.000 1.026 132 S CA 1.649 59.892 58.200 0.072 0.000 0.972 132 S CB -0.361 62.862 63.200 0.039 0.000 0.814 132 S HN 0.635 nan 8.310 nan 0.000 0.477 133 Q N -0.184 119.684 119.800 0.114 0.000 2.079 133 Q HA -0.112 4.227 4.340 -0.000 0.000 0.200 133 Q C 1.542 177.572 176.000 0.050 0.000 0.974 133 Q CA 1.606 57.447 55.803 0.063 0.000 0.840 133 Q CB -0.074 28.701 28.738 0.062 0.000 0.898 133 Q HN 0.810 nan 8.270 nan 0.000 0.430 134 H N -1.639 117.533 119.070 0.170 0.000 2.595 134 H HA 0.190 4.746 4.556 -0.000 0.000 0.265 134 H C 0.934 176.554 175.328 0.486 0.000 0.953 134 H CA 0.534 56.777 56.048 0.325 0.000 1.197 134 H CB 0.730 30.698 29.762 0.343 0.000 1.438 134 H HN 0.135 nan 8.280 nan 0.000 0.531 135 L N -1.602 119.863 121.223 0.405 0.000 2.678 135 L HA 0.176 4.516 4.340 -0.000 0.000 0.187 135 L C 1.533 178.503 176.870 0.167 0.000 1.073 135 L CA 0.173 55.190 54.840 0.293 0.000 0.883 135 L CB 0.092 42.235 42.059 0.139 0.000 1.501 135 L HN 0.044 nan 8.230 nan 0.000 0.488 136 I N 0.325 120.958 120.570 0.106 0.000 2.113 136 I HA -0.279 3.891 4.170 -0.000 0.000 0.238 136 I C 2.686 178.840 176.117 0.062 0.000 1.070 136 I CA 1.593 62.928 61.300 0.057 0.000 1.332 136 I CB -0.304 37.716 38.000 0.033 0.000 1.044 136 I HN 0.206 nan 8.210 nan 0.000 0.402 137 R N 0.373 120.909 120.500 0.061 0.000 2.070 137 R HA -0.120 4.220 4.340 -0.000 0.000 0.233 137 R C -0.217 176.109 176.300 0.043 0.000 1.137 137 R CA 1.648 57.771 56.100 0.038 0.000 0.945 137 R CB -1.665 28.645 30.300 0.016 0.000 0.845 137 R HN 0.351 nan 8.270 nan 0.000 0.430 138 P HA -0.163 nan 4.420 nan 0.000 0.214 138 P C 0.751 178.130 177.300 0.132 0.000 1.163 138 P CA 1.223 64.358 63.100 0.059 0.000 0.889 138 P CB -0.115 31.620 31.700 0.059 0.000 0.790 144 L N 2.335 123.576 121.223 0.029 0.000 2.017 144 L HA 0.131 4.470 4.340 -0.000 0.000 0.208 144 L C 3.163 180.044 176.870 0.018 0.000 1.073 144 L CA 1.810 56.662 54.840 0.020 0.000 0.745 144 L CB -0.702 41.366 42.059 0.016 0.000 0.894 144 L HN 0.607 nan 8.230 nan 0.000 0.432 145 A N 0.033 122.865 122.820 0.020 0.000 1.877 145 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 145 A C 2.214 179.808 177.584 0.016 0.000 1.186 145 A CA 1.566 53.613 52.037 0.017 0.000 0.620 145 A CB -0.764 18.248 19.000 0.019 0.000 0.822 145 A HN 0.360 nan 8.150 nan 0.000 0.443 146 L N -0.946 120.292 121.223 0.024 0.000 2.141 146 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 146 L C 2.801 179.676 176.870 0.009 0.000 1.094 146 L CA 1.457 56.309 54.840 0.019 0.000 0.763 146 L CB -0.359 41.718 42.059 0.031 0.000 0.908 146 L HN 0.548 nan 8.230 nan 0.000 0.437 147 Q N -0.661 119.146 119.800 0.011 0.000 2.119 147 Q HA -0.209 4.130 4.340 -0.000 0.000 0.201 147 Q C 2.475 178.480 176.000 0.007 0.000 0.972 147 Q CA 1.706 57.514 55.803 0.009 0.000 0.847 147 Q CB -0.043 28.703 28.738 0.013 0.000 0.903 147 Q HN 0.593 nan 8.270 nan 0.000 0.433 148 C N 0.730 120.034 119.300 0.006 0.000 2.413 148 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 148 C C 2.575 177.562 174.990 -0.005 0.000 1.248 148 C CA 0.919 59.939 59.018 0.003 0.000 1.742 148 C CB -0.939 26.803 27.740 0.003 0.000 2.017 148 C HN 0.599 nan 8.230 nan 0.000 0.481 149 Q N 0.008 119.803 119.800 -0.008 0.000 2.096 149 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 149 Q C 2.351 178.329 176.000 -0.036 0.000 0.982 149 Q CA 1.651 57.442 55.803 -0.020 0.000 0.850 149 Q CB -0.269 28.460 28.738 -0.015 0.000 0.901 149 Q HN 0.604 nan 8.270 nan 0.000 0.422 150 V N 0.960 120.857 119.914 -0.030 0.000 2.295 150 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 150 V C 2.191 178.261 176.094 -0.040 0.000 1.049 150 V CA 1.880 64.153 62.300 -0.045 0.000 1.024 150 V CB -0.524 31.289 31.823 -0.017 0.000 0.648 150 V HN 0.314 nan 8.190 nan 0.000 0.447 151 R N -0.336 120.161 120.500 -0.006 0.000 2.096 151 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 151 R C 2.303 178.604 176.300 0.002 0.000 1.127 151 R CA 1.448 57.558 56.100 0.017 0.000 0.968 151 R CB -0.260 30.055 30.300 0.025 0.000 0.861 151 R HN 0.639 nan 8.270 nan 0.000 0.440 152 E N 0.713 120.901 120.200 -0.019 0.000 2.047 152 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 152 E C 2.105 178.665 176.600 -0.066 0.000 0.987 152 E CA 1.020 57.402 56.400 -0.030 0.000 0.799 152 E CB -0.089 29.594 29.700 -0.029 0.000 0.752 152 E HN 0.276 nan 8.360 nan 0.000 0.449 153 L N 0.752 121.912 121.223 -0.106 0.000 2.046 153 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 153 L C 2.654 179.346 176.870 -0.296 0.000 1.077 153 L CA 1.009 55.735 54.840 -0.191 0.000 0.747 153 L CB -0.594 41.337 42.059 -0.213 0.000 0.896 153 L HN 0.106 nan 8.230 nan 0.000 0.432 154 A N -0.083 122.591 122.820 -0.244 0.000 1.892 154 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 154 A C 2.406 179.958 177.584 -0.054 0.000 1.188 154 A CA 2.635 54.549 52.037 -0.205 0.000 0.631 154 A CB -1.080 18.012 19.000 0.153 0.000 0.822 154 A HN 0.419 nan 8.150 nan 0.000 0.447 155 T N -0.029 114.553 114.554 0.046 0.000 2.746 155 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 155 T C 1.717 176.434 174.700 0.029 0.000 1.039 155 T CA 1.418 63.583 62.100 0.108 0.000 1.142 155 T CB -0.310 68.593 68.868 0.057 0.000 0.866 155 T HN 0.198 nan 8.240 nan 0.000 0.444 156 L N 0.549 121.735 121.223 -0.062 0.000 2.127 156 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 156 L C 2.162 178.956 176.870 -0.128 0.000 1.089 156 L CA 1.337 56.125 54.840 -0.086 0.000 0.757 156 L CB -0.860 41.133 42.059 -0.110 0.000 0.899 156 L HN 0.273 nan 8.230 nan 0.000 0.434 157 L N -2.180 118.892 121.223 -0.252 0.000 2.131 157 L HA -0.080 4.259 4.340 -0.000 0.000 0.206 157 L C 1.368 178.128 176.870 -0.183 0.000 1.087 157 L CA 0.211 54.846 54.840 -0.343 0.000 0.767 157 L CB -0.421 41.156 42.059 -0.803 0.000 0.917 157 L HN 0.244 nan 8.230 nan 0.000 0.441 161 D N 1.730 122.157 120.400 0.045 0.000 2.158 161 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 161 D C 1.679 178.022 176.300 0.072 0.000 0.995 161 D CA 1.150 55.194 54.000 0.073 0.000 0.846 161 D CB 0.127 40.991 40.800 0.108 0.000 0.941 161 D HN 0.009 nan 8.370 nan 0.000 0.456 162 L N 0.913 122.174 121.223 0.064 0.000 2.131 162 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 162 L C 2.217 179.094 176.870 0.011 0.000 1.092 162 L CA 1.351 56.214 54.840 0.038 0.000 0.759 162 L CB -0.729 41.348 42.059 0.029 0.000 0.903 162 L HN 0.076 nan 8.230 nan 0.000 0.435 163 E N -0.468 119.741 120.200 0.016 0.000 2.072 163 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 163 E C 2.337 178.967 176.600 0.050 0.000 0.982 163 E CA 0.814 57.206 56.400 -0.012 0.000 0.803 163 E CB 0.008 29.727 29.700 0.031 0.000 0.755 163 E HN 0.458 nan 8.360 nan 0.000 0.453 164 I N 0.902 121.554 120.570 0.136 0.000 2.252 164 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 164 I C 2.445 178.655 176.117 0.154 0.000 1.102 164 I CA 1.167 62.591 61.300 0.206 0.000 1.385 164 I CB -0.230 37.847 38.000 0.129 0.000 1.064 164 I HN 0.156 nan 8.210 nan 0.000 0.414 165 Q N 0.134 119.984 119.800 0.084 0.000 2.167 165 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 165 Q C 1.901 177.922 176.000 0.034 0.000 0.970 165 Q CA 1.403 57.241 55.803 0.059 0.000 0.855 165 Q CB -0.183 28.582 28.738 0.044 0.000 0.911 165 Q HN 0.490 nan 8.270 nan 0.000 0.438 166 D N -0.130 120.261 120.400 -0.015 0.000 2.097 166 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 166 D C 1.474 177.734 176.300 -0.066 0.000 0.989 166 D CA 1.201 55.150 54.000 -0.086 0.000 0.827 166 D CB 0.080 40.766 40.800 -0.190 0.000 0.966 166 D HN 0.215 nan 8.370 nan 0.000 0.456 167 Y N 1.343 121.648 120.300 0.008 0.000 2.070 167 Y HA -0.190 4.360 4.550 -0.000 0.000 0.280 167 Y C 2.618 178.522 175.900 0.008 0.000 1.148 167 Y CA 1.769 59.873 58.100 0.007 0.000 1.125 167 Y CB -0.857 37.607 38.460 0.006 0.000 0.975 167 Y HN 0.208 nan 8.280 nan 0.000 0.492 168 Q N 0.144 120.054 119.800 0.182 0.000 2.515 168 Q HA -0.121 4.219 4.340 -0.000 0.000 0.212 168 Q C 0.945 176.985 176.000 0.067 0.000 0.970 168 Q CA 1.378 57.243 55.803 0.103 0.000 0.941 168 Q CB -0.111 28.677 28.738 0.083 0.000 0.998 168 Q HN 0.554 nan 8.270 nan 0.000 0.518 169 E N 0.576 120.811 120.200 0.058 0.000 2.330 169 E HA 0.136 4.485 4.350 -0.000 0.000 0.200 169 E C 0.404 177.023 176.600 0.031 0.000 0.922 169 E CA 0.619 57.040 56.400 0.035 0.000 0.935 169 E CB 0.728 30.441 29.700 0.021 0.000 0.917 169 E HN 0.425 nan 8.360 nan 0.000 0.491 170 S N 0.622 116.345 115.700 0.037 0.000 3.158 170 S HA 0.556 5.025 4.470 -0.000 0.000 0.215 170 S C 0.872 175.506 174.600 0.057 0.000 1.359 170 S CA -0.017 58.202 58.200 0.033 0.000 0.974 170 S CB -0.370 nan 63.200 nan 0.000 1.336 170 S HN 0.238 nan 8.310 nan 0.000 0.488 171 G N 1.591 110.420 108.800 0.048 0.000 4.026 171 G HA2 0.138 4.098 3.960 -0.000 0.000 0.309 171 G HA3 0.138 4.098 3.960 -0.000 0.000 0.309 171 G C 0.791 175.726 174.900 0.060 0.000 1.411 171 G CA 0.975 46.105 45.100 0.050 0.000 1.037 171 G HN 2.359 nan 8.290 nan 0.000 0.687 172 A N -0.227 122.643 122.820 0.084 0.000 1.463 172 A HA 0.285 4.605 4.320 -0.000 0.000 0.231 172 A C 0.594 178.198 177.584 0.033 0.000 1.159 172 A CA 2.243 54.327 52.037 0.079 0.000 0.916 172 A CB -1.297 nan 19.000 nan 0.000 1.047 172 A HN 2.148 nan 8.150 nan 0.000 0.190 173 T N 1.448 116.003 114.554 0.003 0.000 2.855 173 T HA 0.746 5.096 4.350 -0.000 0.000 0.281 173 T C 0.731 175.410 174.700 -0.036 0.000 1.007 173 T CA -0.081 62.014 62.100 -0.009 0.000 1.009 173 T CB 1.456 70.321 68.868 -0.006 0.000 0.983 173 T HN 1.954 nan 8.240 nan 0.000 0.455 174 L N 3.465 124.669 121.223 -0.032 0.000 2.439 174 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 174 L C 1.396 178.244 176.870 -0.036 0.000 1.179 174 L CA -0.189 54.624 54.840 -0.045 0.000 0.828 174 L CB -1.066 nan 42.059 nan 0.000 1.106 174 L HN 1.047 nan 8.230 nan 0.000 0.467 175 I N -1.554 118.991 120.570 -0.042 0.000 3.300 175 I HA 0.218 4.388 4.170 -0.000 0.000 0.279 175 I C 1.315 177.418 176.117 -0.024 0.000 1.172 175 I CA -0.172 61.110 61.300 -0.030 0.000 1.431 175 I CB 0.179 38.160 38.000 -0.031 0.000 1.240 175 I HN 0.392 nan 8.210 nan 0.000 0.453 176 R N 2.521 123.004 120.500 -0.028 0.000 2.325 176 R HA 0.086 4.426 4.340 -0.000 0.000 0.323 176 R C 0.410 176.700 176.300 -0.017 0.000 1.177 176 R CA -0.086 56.002 56.100 -0.021 0.000 1.018 176 R CB -0.561 29.726 30.300 -0.022 0.000 1.070 176 R HN 0.421 nan 8.270 nan 0.000 0.495 177 D N 1.926 122.319 120.400 -0.012 0.000 2.126 177 D HA -0.180 4.459 4.640 -0.000 0.000 0.190 177 D C 1.809 178.106 176.300 -0.005 0.000 1.001 177 D CA 2.029 56.024 54.000 -0.007 0.000 0.841 177 D CB 0.157 40.954 40.800 -0.004 0.000 0.949 177 D HN 0.420 nan 8.370 nan 0.000 0.446 178 R N -0.181 120.316 120.500 -0.004 0.000 2.858 178 R HA 0.110 4.450 4.340 -0.000 0.000 0.228 178 R C 1.133 177.432 176.300 -0.001 0.000 1.471 178 R CA 0.208 56.308 56.100 -0.000 0.000 1.342 178 R CB -1.208 29.092 30.300 0.000 0.000 1.152 178 R HN 0.185 nan 8.270 nan 0.000 0.521 179 L N -0.513 120.708 121.223 -0.004 0.000 2.609 179 L HA 0.419 4.759 4.340 -0.000 0.000 0.230 179 L C 1.018 177.889 176.870 0.001 0.000 1.064 179 L CA 0.365 55.202 54.840 -0.005 0.000 0.873 179 L CB -0.227 41.822 42.059 -0.016 0.000 1.139 179 L HN 0.310 nan 8.230 nan 0.000 0.490 180 K N -0.010 120.392 120.400 0.004 0.000 2.491 180 K HA -0.061 4.259 4.320 -0.000 0.000 0.279 180 K C 0.700 177.313 176.600 0.022 0.000 1.026 180 K CA 0.537 56.831 56.287 0.013 0.000 1.070 180 K CB 0.701 33.210 32.500 0.014 0.000 0.887 180 K HN 0.105 nan 8.250 nan 0.000 0.481 181 T N 2.764 117.336 114.554 0.029 0.000 3.010 181 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 181 T C -0.168 174.563 174.700 0.052 0.000 1.047 181 T CA 0.867 62.990 62.100 0.039 0.000 1.140 181 T CB -0.072 68.819 68.868 0.037 0.000 0.885 181 T HN 0.864 nan 8.240 nan 0.000 0.464 182 E N 1.198 121.429 120.200 0.051 0.000 7.675 182 E HA 0.035 4.385 4.350 -0.000 0.000 0.453 182 E C -2.870 173.775 176.600 0.076 0.000 0.495 182 E CA -0.588 55.846 56.400 0.057 0.000 0.930 182 E CB -2.742 nan 29.700 nan 0.000 0.967 182 E HN 0.313 nan 8.360 nan 0.000 0.262 183 P HA 0.447 nan 4.420 nan 0.000 0.265 183 P C -0.205 177.163 177.300 0.112 0.000 1.187 183 P CA -0.166 62.992 63.100 0.097 0.000 0.766 183 P CB 0.151 31.901 31.700 0.084 0.000 0.820 184 F N 1.224 121.147 119.950 -0.044 0.000 2.411 184 F HA 0.487 5.014 4.527 -0.000 0.000 0.350 184 F C 0.272 176.040 175.800 -0.054 0.000 1.114 184 F CA -0.093 57.846 58.000 -0.101 0.000 1.135 184 F CB 0.416 39.266 39.000 -0.251 0.000 1.120 184 F HN 0.352 nan 8.300 nan 0.000 0.495 185 E N 3.915 123.670 120.200 -0.742 0.000 2.224 185 E HA 0.340 4.690 4.350 -0.000 0.000 0.265 185 E C 0.206 176.348 176.600 -0.763 0.000 0.878 185 E CA -0.559 55.543 56.400 -0.497 0.000 0.759 185 E CB 1.263 30.854 29.700 -0.181 0.000 1.164 185 E HN 0.812 nan 8.360 nan 0.000 0.414 186 E N 0.993 120.897 120.200 -0.494 0.000 2.106 186 E HA -0.150 4.199 4.350 -0.000 0.000 0.192 186 E C 1.507 178.078 176.600 -0.048 0.000 0.984 186 E CA 1.567 57.818 56.400 -0.248 0.000 0.806 186 E CB 0.195 29.912 29.700 0.029 0.000 0.750 186 E HN 0.614 nan 8.360 nan 0.000 0.458 187 N N -0.016 118.651 118.700 -0.054 0.000 2.058 187 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 187 N C 1.864 177.367 175.510 -0.012 0.000 1.037 187 N CA 1.433 54.475 53.050 -0.013 0.000 0.848 187 N CB -0.715 37.762 38.487 -0.016 0.000 1.021 187 N HN 0.050 nan 8.380 nan 0.000 0.422 188 S N 0.227 115.901 115.700 -0.043 0.000 2.368 188 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 188 S C 1.878 176.489 174.600 0.019 0.000 1.030 188 S CA 0.876 59.062 58.200 -0.023 0.000 0.999 188 S CB -0.500 62.678 63.200 -0.037 0.000 0.844 188 S HN 0.365 nan 8.310 nan 0.000 0.459 189 F N 1.404 121.279 119.950 -0.126 0.000 2.134 189 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 189 F C 1.823 177.672 175.800 0.083 0.000 1.097 189 F CA 1.512 59.509 58.000 -0.005 0.000 1.264 189 F CB -0.498 38.512 39.000 0.017 0.000 1.001 189 F HN 0.288 nan 8.300 nan 0.000 0.479 190 L N 0.654 121.880 121.223 0.005 0.000 2.044 190 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 190 L C 2.329 179.179 176.870 -0.033 0.000 1.075 190 L CA 1.736 56.543 54.840 -0.056 0.000 0.747 190 L CB -0.798 41.313 42.059 0.087 0.000 0.903 190 L HN 0.144 nan 8.230 nan 0.000 0.435 191 E N -1.010 119.182 120.200 -0.014 0.000 2.085 191 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 191 E C 2.138 178.720 176.600 -0.030 0.000 0.994 191 E CA 1.238 57.632 56.400 -0.011 0.000 0.801 191 E CB -0.041 29.654 29.700 -0.009 0.000 0.743 191 E HN 0.464 nan 8.360 nan 0.000 0.453 192 Q N -0.172 119.596 119.800 -0.053 0.000 2.079 192 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 192 Q C 1.051 176.985 176.000 -0.110 0.000 0.974 192 Q CA 0.605 56.366 55.803 -0.071 0.000 0.840 192 Q CB -0.528 28.178 28.738 -0.053 0.000 0.898 192 Q HN 0.176 nan 8.270 nan 0.000 0.430 196 E N 1.179 121.267 120.200 -0.188 0.000 2.276 196 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 196 E C 1.351 177.778 176.600 -0.289 0.000 0.983 196 E CA 0.875 57.157 56.400 -0.196 0.000 0.861 196 E CB 0.534 30.139 29.700 -0.160 0.000 0.817 196 E HN 0.181 nan 8.360 nan 0.000 0.485 197 K N 0.046 120.137 120.400 -0.514 0.000 2.367 197 K HA 0.158 4.478 4.320 -0.000 0.000 0.198 197 K C 1.686 177.881 176.600 -0.674 0.000 1.132 197 K CA -0.176 55.676 56.287 -0.724 0.000 0.941 197 K CB -0.018 31.724 32.500 -1.262 0.000 1.052 197 K HN -0.066 nan 8.250 nan 0.000 0.507 198 L N 2.215 123.038 121.223 -0.666 0.000 2.010 198 L HA -0.178 4.162 4.340 -0.000 0.000 0.219 198 L C -1.054 175.740 176.870 -0.127 0.000 1.077 198 L CA 2.519 57.206 54.840 -0.255 0.000 0.773 198 L CB -1.371 40.650 42.059 -0.065 0.000 0.892 198 L HN 0.066 nan 8.230 nan 0.000 0.436 199 P HA -0.180 nan 4.420 nan 0.000 0.215 199 P C 1.375 178.639 177.300 -0.061 0.000 1.157 199 P CA 1.651 64.708 63.100 -0.072 0.000 0.874 199 P CB 0.043 31.699 31.700 -0.072 0.000 0.790 200 E N -1.077 119.073 120.200 -0.084 0.000 2.170 200 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 200 E C 2.098 178.678 176.600 -0.035 0.000 0.981 200 E CA 0.706 57.071 56.400 -0.058 0.000 0.830 200 E CB -0.405 29.256 29.700 -0.065 0.000 0.775 200 E HN 0.096 nan 8.360 nan 0.000 0.470 201 A N 0.936 123.729 122.820 -0.045 0.000 1.933 201 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 201 A C 2.387 180.015 177.584 0.074 0.000 1.175 201 A CA 1.458 53.520 52.037 0.041 0.000 0.628 201 A CB -0.823 18.247 19.000 0.118 0.000 0.814 201 A HN 0.573 nan 8.150 nan 0.000 0.444 202 C N -1.338 117.994 119.300 0.054 0.000 2.626 202 C HA 0.424 4.884 4.460 -0.000 0.000 0.266 202 C C 1.418 176.421 174.990 0.023 0.000 1.317 202 C CA -0.185 58.864 59.018 0.053 0.000 1.716 202 C CB -2.036 25.735 27.740 0.053 0.000 1.819 202 C HN 0.397 nan 8.230 nan 0.000 0.578 203 S N 0.431 116.138 115.700 0.011 0.000 2.515 203 S HA 0.305 4.775 4.470 -0.000 0.000 0.285 203 S C 0.828 175.430 174.600 0.004 0.000 1.265 203 S CA -0.208 57.992 58.200 0.000 0.000 1.079 203 S CB -0.084 63.112 63.200 -0.007 0.000 0.877 203 S HN 0.582 nan 8.310 nan 0.000 0.493 204 I N 4.775 125.341 120.570 -0.006 0.000 3.030 204 I HA 0.159 4.329 4.170 -0.000 0.000 0.270 204 I C 1.847 177.966 176.117 0.002 0.000 1.211 204 I CA 0.681 61.974 61.300 -0.011 0.000 1.479 204 I CB -0.698 37.277 38.000 -0.043 0.000 1.105 204 I HN 0.979 nan 8.210 nan 0.000 0.447 205 G N 2.376 111.178 108.800 0.003 0.000 2.684 205 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.332 205 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.332 205 G C 0.420 175.346 174.900 0.044 0.000 1.306 205 G CA 0.902 46.011 45.100 0.015 0.000 1.002 205 G HN 0.532 nan 8.290 nan 0.000 0.545 206 D N 0.627 121.076 120.400 0.082 0.000 2.525 206 D HA 0.431 5.071 4.640 -0.000 0.000 0.229 206 D C 1.543 178.012 176.300 0.282 0.000 1.202 206 D CA 0.785 54.900 54.000 0.193 0.000 0.828 206 D CB -0.150 40.834 40.800 0.307 0.000 1.008 206 D HN 2.056 nan 8.370 nan 0.000 0.493 207 G N 0.886 109.778 108.800 0.154 0.000 2.225 207 G HA2 -0.434 3.525 3.960 -0.000 0.000 0.254 207 G HA3 -0.434 3.525 3.960 -0.000 0.000 0.254 207 G C 1.118 176.135 174.900 0.194 0.000 0.988 207 G CA 0.484 45.699 45.100 0.192 0.000 0.625 207 G HN 0.458 nan 8.290 nan 0.000 0.527 208 K N 0.985 121.380 120.400 -0.008 0.000 2.032 208 K HA -0.035 4.285 4.320 -0.000 0.000 0.209 208 K C 0.076 176.617 176.600 -0.099 0.000 1.048 208 K CA 1.923 58.056 56.287 -0.256 0.000 0.927 208 K CB -0.445 31.713 32.500 -0.569 0.000 0.712 208 K HN 0.445 nan 8.250 nan 0.000 0.441 209 P HA -0.172 nan 4.420 nan 0.000 0.215 209 P C 1.086 178.428 177.300 0.069 0.000 1.153 209 P CA 0.983 64.087 63.100 0.007 0.000 0.853 209 P CB -0.057 31.658 31.700 0.024 0.000 0.788 210 F N 0.455 120.381 119.950 -0.040 0.000 2.095 210 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 210 F C 1.064 176.855 175.800 -0.014 0.000 1.104 210 F CA 1.088 59.067 58.000 -0.036 0.000 1.232 210 F CB -0.903 38.048 39.000 -0.081 0.000 0.987 210 F HN -0.302 nan 8.300 nan 0.000 0.475 214 L N 0.993 122.165 121.223 -0.085 0.000 2.966 214 L HA 0.260 4.600 4.340 -0.000 0.000 0.262 214 L C 1.474 178.304 176.870 -0.067 0.000 1.165 214 L CA 0.114 54.922 54.840 -0.053 0.000 0.978 214 L CB 0.435 42.500 42.059 0.010 0.000 1.337 214 L HN -0.149 nan 8.230 nan 0.000 0.563 215 Q N 0.408 120.131 119.800 -0.128 0.000 2.167 215 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 215 Q C 1.305 177.358 176.000 0.089 0.000 0.970 215 Q CA 1.401 57.180 55.803 -0.040 0.000 0.855 215 Q CB -0.068 28.625 28.738 -0.076 0.000 0.911 215 Q HN 0.403 nan 8.270 nan 0.000 0.438 216 D N 0.290 120.718 120.400 0.046 0.000 2.084 216 D HA -0.139 4.500 4.640 -0.000 0.000 0.194 216 D C 1.951 178.288 176.300 0.061 0.000 0.990 216 D CA 0.642 54.671 54.000 0.049 0.000 0.826 216 D CB -0.222 40.594 40.800 0.026 0.000 0.971 216 D HN 0.121 nan 8.370 nan 0.000 0.453 217 L N -0.215 121.049 121.223 0.069 0.000 2.046 217 L HA -0.061 4.278 4.340 -0.000 0.000 0.208 217 L C 1.036 177.966 176.870 0.100 0.000 1.077 217 L CA 1.132 56.015 54.840 0.073 0.000 0.747 217 L CB -0.690 41.415 42.059 0.077 0.000 0.896 217 L HN 0.048 nan 8.230 nan 0.000 0.432 221 V N 1.586 121.436 119.914 -0.108 0.000 2.302 221 V HA -0.163 3.956 4.120 -0.000 0.000 0.243 221 V C 3.039 179.022 176.094 -0.185 0.000 1.036 221 V CA 2.910 65.138 62.300 -0.121 0.000 1.020 221 V CB -1.051 30.718 31.823 -0.090 0.000 0.657 221 V HN 0.837 nan 8.190 nan 0.000 0.453 222 T N -2.216 112.143 114.554 -0.325 0.000 2.759 222 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 222 T C 1.757 176.339 174.700 -0.197 0.000 1.042 222 T CA 2.234 64.144 62.100 -0.315 0.000 1.140 222 T CB -0.787 67.798 68.868 -0.471 0.000 0.864 222 T HN 0.447 nan 8.240 nan 0.000 0.455 223 T N 1.470 115.930 114.554 -0.156 0.000 2.777 223 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 223 T C 2.017 176.665 174.700 -0.086 0.000 1.040 223 T CA 1.493 63.530 62.100 -0.106 0.000 1.141 223 T CB -0.450 68.373 68.868 -0.076 0.000 0.868 223 T HN 0.450 nan 8.240 nan 0.000 0.444 224 Q N 1.457 121.208 119.800 -0.082 0.000 2.096 224 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 224 Q C 1.993 177.955 176.000 -0.063 0.000 0.982 224 Q CA 1.795 57.561 55.803 -0.062 0.000 0.850 224 Q CB -0.271 28.435 28.738 -0.053 0.000 0.901 224 Q HN 0.588 nan 8.270 nan 0.000 0.422 225 E N -1.242 118.911 120.200 -0.079 0.000 2.204 225 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 225 E C 1.857 178.414 176.600 -0.072 0.000 0.989 225 E CA 0.999 57.355 56.400 -0.072 0.000 0.824 225 E CB 0.146 29.796 29.700 -0.083 0.000 0.756 225 E HN 0.175 nan 8.360 nan 0.000 0.477 226 V N 0.910 120.773 119.914 -0.085 0.000 2.548 226 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 226 V C 2.340 178.400 176.094 -0.056 0.000 1.055 226 V CA 1.607 63.861 62.300 -0.077 0.000 1.065 226 V CB -0.270 31.496 31.823 -0.095 0.000 0.681 226 V HN 0.278 nan 8.190 nan 0.000 0.462 227 Q N -0.165 119.603 119.800 -0.052 0.000 2.079 227 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 227 Q C 1.770 177.750 176.000 -0.032 0.000 0.974 227 Q CA 1.516 57.296 55.803 -0.039 0.000 0.840 227 Q CB 0.084 28.800 28.738 -0.037 0.000 0.898 227 Q HN 0.522 nan 8.270 nan 0.000 0.430 228 V N 1.235 121.128 119.914 -0.034 0.000 3.544 228 V HA 0.104 4.224 4.120 -0.000 0.000 0.304 228 V C 0.873 176.950 176.094 -0.027 0.000 1.256 228 V CA 0.491 62.774 62.300 -0.028 0.000 1.232 228 V CB -0.530 31.277 31.823 -0.027 0.000 1.065 228 V HN 0.314 nan 8.190 nan 0.000 0.423 229 G N 0.000 108.782 108.800 -0.030 0.000 5.446 229 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 229 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 229 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 229 G HN 0.000 nan 8.290 nan 0.000 0.925