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 3apb_1_B DATA FIRST_RESID 3 DATA SEQUENCE LSLNNLQNII YNPVIPFVGT IPDQLDPGTL IVIRGHVPSD ADRFQVDLQN DATA SEQUENCE GSSVKPRADV AFHFNPRFKR AGCIVCNTLI NEKWGREEIT YDTPFKREKS DATA SEQUENCE FEIVIMVLKD KFQVAVNGKH TLLYGHRIGP EKIDTLGIYG KVNIHSIGFS DATA SEQUENCE FS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.877 176.870 0.012 0.000 1.165 3 L CA 0.000 54.848 54.840 0.014 0.000 0.813 3 L CB 0.000 42.070 42.059 0.018 0.000 0.961 4 S N 1.809 117.515 115.700 0.011 0.000 2.549 4 S HA 0.531 5.000 4.470 -0.003 0.000 0.279 4 S C 0.175 174.778 174.600 0.005 0.000 1.321 4 S CA -0.521 57.684 58.200 0.008 0.000 1.054 4 S CB 1.112 64.318 63.200 0.010 0.000 0.899 4 S HN 0.531 nan 8.310 nan 0.000 0.497 5 L N 2.604 123.827 121.223 0.001 0.000 3.048 5 L HA 0.340 4.679 4.340 -0.003 0.000 0.234 5 L C -0.163 176.703 176.870 -0.006 0.000 1.318 5 L CA -0.524 54.312 54.840 -0.008 0.000 1.109 5 L CB -0.584 41.467 42.059 -0.014 0.000 1.480 5 L HN 0.589 nan 8.230 nan 0.000 0.495 6 N N 1.338 120.039 118.700 0.001 0.000 2.524 6 N HA 0.184 4.923 4.740 -0.003 0.000 0.283 6 N C 0.422 175.937 175.510 0.008 0.000 1.142 6 N CA -0.167 52.887 53.050 0.007 0.000 0.984 6 N CB 0.603 39.097 38.487 0.012 0.000 1.155 6 N HN 0.201 nan 8.380 nan 0.000 0.467 7 N N -0.095 118.614 118.700 0.014 0.000 2.758 7 N HA -0.196 4.542 4.740 -0.003 0.000 0.248 7 N C -0.825 174.696 175.510 0.019 0.000 1.076 7 N CA 0.393 53.456 53.050 0.022 0.000 0.696 7 N CB -1.287 37.218 38.487 0.030 0.000 0.979 7 N HN 0.507 nan 8.380 nan 0.000 0.550 8 L N 0.672 121.896 121.223 0.001 0.000 2.453 8 L HA 0.064 4.402 4.340 -0.003 0.000 0.272 8 L C 1.103 177.980 176.870 0.013 0.000 1.182 8 L CA 0.855 55.685 54.840 -0.017 0.000 0.858 8 L CB 0.459 42.483 42.059 -0.059 0.000 1.120 8 L HN 0.149 nan 8.230 nan 0.000 0.474 9 Q N 1.597 121.426 119.800 0.049 0.000 2.496 9 Q HA 0.298 4.637 4.340 -0.003 0.000 0.286 9 Q C -0.338 175.760 176.000 0.164 0.000 1.103 9 Q CA -0.926 54.940 55.803 0.104 0.000 0.813 9 Q CB 1.984 30.813 28.738 0.151 0.000 1.444 9 Q HN 0.636 nan 8.270 nan 0.000 0.443 10 N N -0.021 118.776 118.700 0.162 0.000 2.740 10 N HA -0.197 4.541 4.740 -0.003 0.000 0.248 10 N C -0.993 174.604 175.510 0.144 0.000 1.062 10 N CA 0.250 53.417 53.050 0.196 0.000 0.704 10 N CB -1.410 37.261 38.487 0.306 0.000 0.968 10 N HN 0.391 nan 8.380 nan 0.000 0.547 11 I N 0.850 121.423 120.570 0.005 0.000 2.496 11 I HA 0.207 4.375 4.170 -0.003 0.000 0.285 11 I C 0.667 176.645 176.117 -0.232 0.000 1.080 11 I CA -0.052 61.133 61.300 -0.192 0.000 1.404 11 I CB 0.558 38.368 38.000 -0.316 0.000 1.403 11 I HN 0.111 nan 8.210 nan 0.000 0.539 12 I N 6.390 126.763 120.570 -0.328 0.000 2.433 12 I HA 0.315 4.484 4.170 -0.003 0.000 0.292 12 I C -0.952 174.903 176.117 -0.435 0.000 1.001 12 I CA -0.668 60.482 61.300 -0.250 0.000 1.119 12 I CB 1.464 39.387 38.000 -0.128 0.000 1.289 12 I HN 0.355 nan 8.210 nan 0.000 0.438 13 Y N 4.353 124.593 120.300 -0.099 0.000 2.361 13 Y HA 0.304 4.853 4.550 -0.003 0.000 0.332 13 Y C 0.672 176.529 175.900 -0.073 0.000 1.101 13 Y CA -0.880 57.146 58.100 -0.122 0.000 1.137 13 Y CB 0.942 39.355 38.460 -0.079 0.000 1.207 13 Y HN 0.542 nan 8.280 nan 0.000 0.463 14 N N 1.485 120.245 118.700 0.100 0.000 2.688 14 N HA -0.148 4.590 4.740 -0.003 0.000 0.258 14 N C -2.754 172.766 175.510 0.018 0.000 1.016 14 N CA 0.207 53.296 53.050 0.065 0.000 0.747 14 N CB -1.150 37.397 38.487 0.100 0.000 0.895 14 N HN 0.404 nan 8.380 nan 0.000 0.543 15 P HA 0.107 nan 4.420 nan 0.000 0.269 15 P C 0.360 177.680 177.300 0.032 0.000 1.209 15 P CA -0.249 62.835 63.100 -0.026 0.000 0.776 15 P CB 0.882 32.426 31.700 -0.261 0.000 0.876 16 V N 3.809 123.784 119.914 0.101 0.000 2.614 16 V HA 0.090 4.209 4.120 -0.003 0.000 0.291 16 V C 0.797 176.960 176.094 0.114 0.000 1.049 16 V CA -0.165 62.188 62.300 0.088 0.000 1.038 16 V CB 0.374 32.249 31.823 0.086 0.000 0.980 16 V HN 0.358 nan 8.190 nan 0.000 0.481 17 I N 6.327 126.941 120.570 0.074 0.000 2.359 17 I HA 0.395 4.563 4.170 -0.003 0.000 0.294 17 I C -1.725 174.447 176.117 0.092 0.000 0.987 17 I CA -2.555 58.792 61.300 0.079 0.000 1.225 17 I CB 1.171 39.194 38.000 0.039 0.000 1.366 17 I HN 0.515 nan 8.210 nan 0.000 0.466 18 P HA 0.201 nan 4.420 nan 0.000 0.271 18 P C -0.972 176.376 177.300 0.081 0.000 1.216 18 P CA -0.069 63.101 63.100 0.118 0.000 0.771 18 P CB 0.640 32.496 31.700 0.260 0.000 0.864 19 F N 3.785 123.632 119.950 -0.171 0.000 2.436 19 F HA 0.452 4.977 4.527 -0.003 0.000 0.340 19 F C -0.931 174.756 175.800 -0.189 0.000 1.113 19 F CA -0.666 57.252 58.000 -0.137 0.000 1.022 19 F CB 1.340 40.268 39.000 -0.120 0.000 1.128 19 F HN 0.069 nan 8.300 nan 0.000 0.466 20 V N 5.515 124.958 119.914 -0.785 0.000 2.482 20 V HA 0.746 4.865 4.120 -0.003 0.000 0.295 20 V C -0.083 175.491 176.094 -0.866 0.000 1.026 20 V CA -0.560 61.368 62.300 -0.619 0.000 0.856 20 V CB 1.179 32.880 31.823 -0.204 0.000 1.001 20 V HN 1.045 nan 8.190 nan 0.000 0.424 21 G N 1.823 110.178 108.800 -0.742 0.000 2.571 21 G HA2 0.601 4.560 3.960 -0.003 0.000 0.304 21 G HA3 0.601 4.560 3.960 -0.003 0.000 0.304 21 G C -0.605 174.258 174.900 -0.062 0.000 1.314 21 G CA -0.554 44.303 45.100 -0.405 0.000 0.975 21 G HN 0.482 nan 8.290 nan 0.000 0.485 22 T N 1.977 116.515 114.554 -0.027 0.000 2.814 22 T HA 0.269 4.618 4.350 -0.003 0.000 0.297 22 T C 0.748 175.453 174.700 0.009 0.000 0.956 22 T CA 0.217 62.314 62.100 -0.005 0.000 1.123 22 T CB 0.565 69.418 68.868 -0.025 0.000 0.902 22 T HN 0.264 nan 8.240 nan 0.000 0.528 23 I N 5.987 126.552 120.570 -0.010 0.000 2.471 23 I HA 0.141 4.310 4.170 -0.003 0.000 0.286 23 I C -1.204 174.791 176.117 -0.203 0.000 1.079 23 I CA -2.084 59.141 61.300 -0.125 0.000 1.398 23 I CB 1.393 39.385 38.000 -0.013 0.000 1.403 23 I HN 0.487 nan 8.210 nan 0.000 0.530 24 P HA -0.063 nan 4.420 nan 0.000 0.221 24 P C -0.159 176.857 177.300 -0.473 0.000 1.145 24 P CA 1.308 64.239 63.100 -0.283 0.000 0.795 24 P CB 0.198 31.790 31.700 -0.181 0.000 0.775 25 D N -3.184 116.777 120.400 -0.732 0.000 2.665 25 D HA 0.113 4.751 4.640 -0.003 0.000 0.287 25 D C -1.165 174.850 176.300 -0.475 0.000 1.266 25 D CA -0.672 52.837 54.000 -0.818 0.000 0.830 25 D CB 0.909 40.817 40.800 -1.486 0.000 1.356 25 D HN -0.251 nan 8.370 nan 0.000 0.437 26 Q N 0.629 120.258 119.800 -0.284 0.000 2.352 26 Q HA 0.283 4.621 4.340 -0.003 0.000 0.260 26 Q C -0.151 175.908 176.000 0.099 0.000 0.976 26 Q CA -0.126 55.639 55.803 -0.064 0.000 0.881 26 Q CB 0.654 29.360 28.738 -0.053 0.000 1.235 26 Q HN 0.374 nan 8.270 nan 0.000 0.419 27 L N 4.622 125.941 121.223 0.161 0.000 2.437 27 L HA 0.170 4.508 4.340 -0.003 0.000 0.243 27 L C -0.356 176.598 176.870 0.141 0.000 1.346 27 L CA -0.426 54.553 54.840 0.232 0.000 1.233 27 L CB -0.377 41.835 42.059 0.255 0.000 1.436 27 L HN 0.581 nan 8.230 nan 0.000 0.416 28 D N 2.393 122.875 120.400 0.136 0.000 2.362 28 D HA 0.167 4.805 4.640 -0.003 0.000 0.242 28 D C -2.120 174.231 176.300 0.085 0.000 1.132 28 D CA -1.361 52.687 54.000 0.081 0.000 0.907 28 D CB 0.852 41.696 40.800 0.073 0.000 1.195 28 D HN 0.067 nan 8.370 nan 0.000 0.429 29 P HA 0.015 nan 4.420 nan 0.000 0.261 29 P C 0.840 178.176 177.300 0.059 0.000 1.173 29 P CA 0.924 64.052 63.100 0.047 0.000 0.760 29 P CB 0.419 32.136 31.700 0.028 0.000 0.783 30 G N 1.607 110.444 108.800 0.061 0.000 2.234 30 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.235 30 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.235 30 G C 0.368 175.311 174.900 0.072 0.000 0.997 30 G CA 0.035 45.171 45.100 0.060 0.000 0.623 30 G HN 0.600 nan 8.290 nan 0.000 0.514 31 T N 2.128 116.742 114.554 0.101 0.000 2.928 31 T HA 0.497 4.845 4.350 -0.003 0.000 0.305 31 T C 0.532 175.269 174.700 0.061 0.000 1.035 31 T CA 0.391 62.548 62.100 0.096 0.000 1.145 31 T CB 0.899 69.879 68.868 0.186 0.000 0.963 31 T HN 0.382 nan 8.240 nan 0.000 0.545 32 L N 3.984 125.198 121.223 -0.016 0.000 2.334 32 L HA 0.629 4.967 4.340 -0.003 0.000 0.276 32 L C -0.231 176.591 176.870 -0.081 0.000 1.014 32 L CA -0.887 53.938 54.840 -0.026 0.000 0.815 32 L CB 1.465 43.496 42.059 -0.046 0.000 1.268 32 L HN 0.500 nan 8.230 nan 0.000 0.428 33 I N 2.921 123.445 120.570 -0.078 0.000 2.436 33 I HA 0.424 4.593 4.170 -0.003 0.000 0.289 33 I C -0.790 175.186 176.117 -0.235 0.000 1.010 33 I CA -0.777 60.380 61.300 -0.237 0.000 1.098 33 I CB 2.221 40.149 38.000 -0.121 0.000 1.266 33 I HN 0.188 nan 8.210 nan 0.000 0.434 34 V N 7.482 127.198 119.914 -0.329 0.000 2.409 34 V HA 0.503 4.621 4.120 -0.003 0.000 0.291 34 V C -0.187 175.771 176.094 -0.227 0.000 1.020 34 V CA -0.411 61.762 62.300 -0.211 0.000 0.848 34 V CB 1.942 33.662 31.823 -0.173 0.000 0.990 34 V HN 0.491 nan 8.190 nan 0.000 0.430 35 I N 5.393 125.903 120.570 -0.101 0.000 2.439 35 I HA 0.535 4.704 4.170 -0.003 0.000 0.285 35 I C -0.062 176.124 176.117 0.116 0.000 1.021 35 I CA -0.467 60.808 61.300 -0.041 0.000 1.091 35 I CB 1.705 39.709 38.000 0.007 0.000 1.242 35 I HN 0.482 nan 8.210 nan 0.000 0.439 36 R N 4.115 124.619 120.500 0.007 0.000 2.460 36 R HA 0.868 5.207 4.340 -0.003 0.000 0.303 36 R C 0.004 176.198 176.300 -0.178 0.000 0.968 36 R CA -0.619 55.464 56.100 -0.029 0.000 0.889 36 R CB 2.211 32.516 30.300 0.008 0.000 1.123 36 R HN 0.836 nan 8.270 nan 0.000 0.455 37 G N 1.052 109.441 108.800 -0.684 0.000 2.427 37 G HA2 0.230 4.188 3.960 -0.003 0.000 0.306 37 G HA3 0.230 4.188 3.960 -0.003 0.000 0.306 37 G C -1.869 172.319 174.900 -1.187 0.000 1.280 37 G CA -0.625 43.999 45.100 -0.794 0.000 0.837 37 G HN 0.702 nan 8.290 nan 0.000 0.482 38 H N -1.943 116.680 119.070 -0.745 0.000 3.008 38 H HA 0.672 5.226 4.556 -0.003 0.000 0.354 38 H C -1.631 173.670 175.328 -0.045 0.000 1.252 38 H CA -0.816 54.999 56.048 -0.388 0.000 1.117 38 H CB 1.425 31.038 29.762 -0.248 0.000 1.857 38 H HN 0.529 nan 8.280 nan 0.000 0.547 39 V N 2.877 122.860 119.914 0.115 0.000 2.385 39 V HA 0.221 4.340 4.120 -0.003 0.000 0.269 39 V C -2.118 173.961 176.094 -0.024 0.000 1.043 39 V CA -1.514 60.772 62.300 -0.023 0.000 0.906 39 V CB 0.573 32.295 31.823 -0.169 0.000 0.995 39 V HN 0.583 nan 8.190 nan 0.000 0.467 40 P HA 0.050 nan 4.420 nan 0.000 0.268 40 P C 1.027 178.321 177.300 -0.009 0.000 1.208 40 P CA 0.092 63.186 63.100 -0.009 0.000 0.777 40 P CB 0.530 32.210 31.700 -0.033 0.000 0.875 41 S N 0.642 116.353 115.700 0.017 0.000 2.419 41 S HA -0.186 4.282 4.470 -0.003 0.000 0.235 41 S C 1.065 175.669 174.600 0.007 0.000 1.019 41 S CA 1.512 59.714 58.200 0.003 0.000 0.982 41 S CB -0.800 62.406 63.200 0.010 0.000 0.789 41 S HN 0.621 nan 8.310 nan 0.000 0.490 42 D N 1.369 121.781 120.400 0.019 0.000 2.402 42 D HA 0.392 5.030 4.640 -0.003 0.000 0.216 42 D C 0.352 176.690 176.300 0.064 0.000 1.128 42 D CA -0.079 53.943 54.000 0.037 0.000 0.833 42 D CB -0.152 40.668 40.800 0.034 0.000 0.971 42 D HN 0.463 nan 8.370 nan 0.000 0.503 43 A N 0.488 123.350 122.820 0.071 0.000 2.425 43 A HA 0.264 4.582 4.320 -0.003 0.000 0.249 43 A C 0.555 178.318 177.584 0.298 0.000 1.084 43 A CA -0.276 51.864 52.037 0.172 0.000 0.781 43 A CB 0.650 19.762 19.000 0.188 0.000 1.019 43 A HN -0.012 nan 8.150 nan 0.000 0.490 44 D N 0.233 120.803 120.400 0.285 0.000 2.422 44 D HA 0.126 4.764 4.640 -0.003 0.000 0.218 44 D C 0.527 176.888 176.300 0.102 0.000 1.047 44 D CA 0.801 54.946 54.000 0.242 0.000 0.885 44 D CB 0.340 41.192 40.800 0.087 0.000 1.035 44 D HN 0.783 nan 8.370 nan 0.000 0.502 45 R N -0.295 120.266 120.500 0.102 0.000 2.709 45 R HA 0.507 4.845 4.340 -0.003 0.000 0.270 45 R C -1.459 174.896 176.300 0.091 0.000 1.038 45 R CA -0.940 55.039 56.100 -0.202 0.000 0.872 45 R CB 0.847 30.963 30.300 -0.307 0.000 1.259 45 R HN -0.061 nan 8.270 nan 0.000 0.473 46 F N -0.691 119.138 119.950 -0.201 0.000 2.715 46 F HA 0.614 5.140 4.527 -0.002 0.000 0.318 46 F C -1.747 173.910 175.800 -0.238 0.000 1.141 46 F CA -1.028 56.902 58.000 -0.117 0.000 0.950 46 F CB 1.933 40.922 39.000 -0.018 0.000 1.374 46 F HN 0.774 nan 8.300 nan 0.000 0.477 47 Q N 1.181 120.989 119.800 0.013 0.000 2.379 47 Q HA 0.750 5.088 4.340 -0.003 0.000 0.278 47 Q C -2.345 173.706 176.000 0.085 0.000 1.068 47 Q CA -1.181 54.513 55.803 -0.181 0.000 0.816 47 Q CB 2.784 31.450 28.738 -0.121 0.000 1.387 47 Q HN 0.686 nan 8.270 nan 0.000 0.413 48 V N 2.116 122.000 119.914 -0.050 0.000 2.448 48 V HA 0.416 4.535 4.120 -0.003 0.000 0.295 48 V C -0.973 175.089 176.094 -0.053 0.000 1.025 48 V CA -0.490 61.814 62.300 0.008 0.000 0.859 48 V CB 1.656 33.469 31.823 -0.016 0.000 0.988 48 V HN 0.798 nan 8.190 nan 0.000 0.431 49 D N 4.992 125.445 120.400 0.089 0.000 2.502 49 D HA 0.478 5.116 4.640 -0.003 0.000 0.249 49 D C -0.689 175.685 176.300 0.123 0.000 1.092 49 D CA -0.281 53.806 54.000 0.144 0.000 0.839 49 D CB 2.830 43.841 40.800 0.352 0.000 1.264 49 D HN 0.319 nan 8.370 nan 0.000 0.511 50 L N 2.485 123.770 121.223 0.103 0.000 2.262 50 L HA 0.310 4.648 4.340 -0.003 0.000 0.288 50 L C 0.338 177.311 176.870 0.173 0.000 1.035 50 L CA -0.430 54.501 54.840 0.153 0.000 0.820 50 L CB 0.837 42.997 42.059 0.168 0.000 1.204 50 L HN 0.111 nan 8.230 nan 0.000 0.424 51 Q N 2.031 121.923 119.800 0.153 0.000 2.348 51 Q HA 0.311 4.649 4.340 -0.003 0.000 0.271 51 Q C -0.569 175.490 176.000 0.097 0.000 1.067 51 Q CA -0.952 54.923 55.803 0.120 0.000 0.839 51 Q CB 2.400 31.204 28.738 0.111 0.000 1.354 51 Q HN 0.347 nan 8.270 nan 0.000 0.447 52 N N 0.909 119.650 118.700 0.069 0.000 2.602 52 N HA 0.314 5.053 4.740 -0.003 0.000 0.238 52 N C -0.275 175.251 175.510 0.028 0.000 1.084 52 N CA 1.067 54.145 53.050 0.047 0.000 0.952 52 N CB 0.026 38.536 38.487 0.037 0.000 1.244 52 N HN 0.813 nan 8.380 nan 0.000 0.512 53 G N 1.725 110.542 108.800 0.028 0.000 2.796 53 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.571 53 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.571 53 G C 0.109 175.021 174.900 0.020 0.000 1.370 53 G CA -0.025 45.084 45.100 0.015 0.000 0.856 53 G HN 0.966 nan 8.290 nan 0.000 0.538 54 S N -1.539 114.167 115.700 0.009 0.000 2.730 54 S HA 0.543 5.012 4.470 -0.003 0.000 0.244 54 S C 0.941 175.545 174.600 0.007 0.000 1.022 54 S CA 0.939 59.148 58.200 0.015 0.000 1.014 54 S CB 0.103 63.302 63.200 -0.001 0.000 0.963 54 S HN 2.268 nan 8.310 nan 0.000 0.540 55 S N 0.728 116.426 115.700 -0.003 0.000 2.560 55 S HA 0.326 4.794 4.470 -0.003 0.000 0.284 55 S C 1.017 175.606 174.600 -0.017 0.000 1.327 55 S CA -0.496 57.697 58.200 -0.012 0.000 1.055 55 S CB 1.076 64.265 63.200 -0.018 0.000 0.868 55 S HN 0.146 nan 8.310 nan 0.000 0.506 56 V N 2.366 122.269 119.914 -0.018 0.000 2.795 56 V HA 0.295 4.414 4.120 -0.003 0.000 0.243 56 V C 1.008 177.081 176.094 -0.036 0.000 1.069 56 V CA 1.194 63.478 62.300 -0.026 0.000 1.089 56 V CB -0.403 31.411 31.823 -0.016 0.000 0.756 56 V HN 0.940 nan 8.190 nan 0.000 0.471 57 K N 1.885 122.268 120.400 -0.029 0.000 2.613 57 K HA 0.407 4.726 4.320 -0.003 0.000 0.248 57 K C -2.682 173.901 176.600 -0.029 0.000 0.959 57 K CA -1.498 54.770 56.287 -0.032 0.000 0.855 57 K CB 1.915 34.400 32.500 -0.026 0.000 1.143 57 K HN 0.142 nan 8.250 nan 0.000 0.437 58 P HA 0.083 nan 4.420 nan 0.000 0.272 58 P C -0.882 176.385 177.300 -0.055 0.000 1.230 58 P CA -0.448 62.624 63.100 -0.046 0.000 0.788 58 P CB 0.697 32.370 31.700 -0.045 0.000 0.949 59 R N 0.999 121.452 120.500 -0.077 0.000 2.449 59 R HA 0.346 4.685 4.340 -0.003 0.000 0.296 59 R C 0.135 176.375 176.300 -0.099 0.000 1.047 59 R CA -0.313 55.729 56.100 -0.096 0.000 1.018 59 R CB 0.110 30.326 30.300 -0.140 0.000 0.962 59 R HN 0.652 nan 8.270 nan 0.000 0.428 60 A N 4.427 127.203 122.820 -0.072 0.000 2.531 60 A HA -0.001 4.317 4.320 -0.003 0.000 0.236 60 A C -0.384 177.148 177.584 -0.087 0.000 1.062 60 A CA -0.123 51.882 52.037 -0.054 0.000 0.760 60 A CB 0.149 19.140 19.000 -0.015 0.000 0.995 60 A HN 0.762 nan 8.150 nan 0.000 0.501 61 D N 0.447 120.807 120.400 -0.066 0.000 2.443 61 D HA 0.328 4.967 4.640 -0.003 0.000 0.239 61 D C -0.313 175.967 176.300 -0.034 0.000 1.136 61 D CA 0.491 54.447 54.000 -0.073 0.000 0.879 61 D CB 0.896 41.682 40.800 -0.025 0.000 1.195 61 D HN 0.143 nan 8.370 nan 0.000 0.443 62 V N 2.557 122.441 119.914 -0.051 0.000 2.326 62 V HA 0.329 4.448 4.120 -0.003 0.000 0.281 62 V C 1.165 177.357 176.094 0.163 0.000 1.015 62 V CA -0.553 61.781 62.300 0.057 0.000 0.823 62 V CB 1.133 32.981 31.823 0.042 0.000 1.009 62 V HN 0.696 nan 8.190 nan 0.000 0.436 63 A N 4.662 127.617 122.820 0.224 0.000 1.902 63 A HA -0.004 4.315 4.320 -0.003 0.000 0.217 63 A C 0.671 178.549 177.584 0.490 0.000 1.181 63 A CA 1.734 53.978 52.037 0.345 0.000 0.623 63 A CB -0.057 19.166 19.000 0.371 0.000 0.818 63 A HN 0.695 nan 8.150 nan 0.000 0.443 64 F N -0.353 119.675 119.950 0.130 0.000 2.745 64 F HA 0.480 5.006 4.527 -0.002 0.000 0.343 64 F C -0.948 174.841 175.800 -0.019 0.000 1.196 64 F CA -1.811 56.138 58.000 -0.086 0.000 1.021 64 F CB 0.858 39.559 39.000 -0.497 0.000 1.297 64 F HN 0.254 nan 8.300 nan 0.000 0.486 65 H N 6.305 125.234 119.070 -0.235 0.000 2.556 65 H HA 0.460 5.015 4.556 -0.003 0.000 0.310 65 H C -1.823 173.139 175.328 -0.611 0.000 1.057 65 H CA -0.468 55.410 56.048 -0.282 0.000 1.264 65 H CB 0.831 30.624 29.762 0.051 0.000 1.404 65 H HN 0.474 nan 8.280 nan 0.000 0.462 66 F N 6.122 125.390 119.950 -1.136 0.000 2.403 66 F HA 0.318 4.843 4.527 -0.003 0.000 0.355 66 F C -1.049 174.147 175.800 -1.006 0.000 1.119 66 F CA -0.625 56.734 58.000 -1.067 0.000 1.007 66 F CB 0.695 39.056 39.000 -1.064 0.000 1.194 66 F HN 0.684 nan 8.300 nan 0.000 0.443 67 N N 8.019 125.918 118.700 -1.334 0.000 2.746 67 N HA 0.374 5.112 4.740 -0.003 0.000 0.250 67 N C -3.052 171.718 175.510 -1.233 0.000 1.146 67 N CA -1.804 50.522 53.050 -1.206 0.000 0.828 67 N CB 1.432 39.311 38.487 -1.013 0.000 1.158 67 N HN 0.210 nan 8.380 nan 0.000 0.519 68 P HA 0.178 nan 4.420 nan 0.000 0.276 68 P C -1.000 175.468 177.300 -1.386 0.000 1.230 68 P CA 0.108 62.341 63.100 -1.444 0.000 0.776 68 P CB 0.727 31.320 31.700 -1.844 0.000 0.888 69 R N 2.320 122.138 120.500 -1.136 0.000 2.621 69 R HA 0.449 4.787 4.340 -0.003 0.000 0.292 69 R C -0.281 175.543 176.300 -0.794 0.000 0.969 69 R CA -0.488 55.026 56.100 -0.977 0.000 0.887 69 R CB 1.183 31.162 30.300 -0.535 0.000 1.180 69 R HN 0.383 nan 8.270 nan 0.000 0.450 70 F N 0.316 120.219 119.950 -0.079 0.000 2.678 70 F HA 0.274 4.800 4.527 -0.001 0.000 0.305 70 F C 0.977 176.778 175.800 0.002 0.000 1.090 70 F CA -0.470 57.522 58.000 -0.013 0.000 1.272 70 F CB 0.166 39.180 39.000 0.024 0.000 1.060 70 F HN 0.233 nan 8.300 nan 0.000 0.576 71 K N 1.666 122.113 120.400 0.079 0.000 2.448 71 K HA 0.113 4.432 4.320 -0.003 0.000 0.278 71 K C 0.884 177.521 176.600 0.061 0.000 1.009 71 K CA 0.125 56.449 56.287 0.060 0.000 0.995 71 K CB 0.567 33.074 32.500 0.012 0.000 0.917 71 K HN 0.166 nan 8.250 nan 0.000 0.481 72 R N 0.811 121.348 120.500 0.061 0.000 3.853 72 R HA -0.329 4.009 4.340 -0.003 0.000 0.440 72 R C 1.183 177.526 176.300 0.071 0.000 0.241 72 R CA 1.501 57.633 56.100 0.054 0.000 1.395 72 R CB -1.826 28.497 30.300 0.038 0.000 0.984 72 R HN 0.780 nan 8.270 nan 0.000 0.570 73 A N 1.495 124.356 122.820 0.068 0.000 2.167 73 A HA 0.337 4.655 4.320 -0.003 0.000 0.214 73 A C 0.982 178.632 177.584 0.112 0.000 1.151 73 A CA 1.717 53.803 52.037 0.082 0.000 0.735 73 A CB -0.350 18.689 19.000 0.065 0.000 0.802 73 A HN 1.460 nan 8.150 nan 0.000 0.467 74 G N -2.119 106.743 108.800 0.104 0.000 2.712 74 G HA2 0.166 4.124 3.960 -0.003 0.000 0.686 74 G HA3 0.166 4.124 3.960 -0.003 0.000 0.686 74 G C -0.255 174.674 174.900 0.048 0.000 1.321 74 G CA -0.325 44.824 45.100 0.081 0.000 0.813 74 G HN 2.201 nan 8.290 nan 0.000 0.599 75 C N -0.346 118.893 119.300 -0.102 0.000 3.295 75 C HA 0.865 5.323 4.460 -0.003 0.000 0.341 75 C C -0.448 174.322 174.990 -0.367 0.000 1.418 75 C CA -1.275 57.610 59.018 -0.222 0.000 1.240 75 C CB 1.000 28.528 27.740 -0.354 0.000 1.562 75 C HN 1.255 nan 8.230 nan 0.000 0.457 76 I N 1.581 121.898 120.570 -0.422 0.000 2.466 76 I HA 0.583 4.751 4.170 -0.003 0.000 0.289 76 I C -0.633 175.175 176.117 -0.515 0.000 1.026 76 I CA -0.637 60.320 61.300 -0.572 0.000 1.078 76 I CB 1.935 39.619 38.000 -0.527 0.000 1.249 76 I HN 0.575 nan 8.210 nan 0.000 0.429 77 V N 5.132 124.704 119.914 -0.569 0.000 2.435 77 V HA 0.394 4.513 4.120 -0.003 0.000 0.290 77 V C -0.287 175.564 176.094 -0.405 0.000 1.030 77 V CA -0.409 61.644 62.300 -0.412 0.000 0.881 77 V CB 1.581 33.182 31.823 -0.369 0.000 0.983 77 V HN 0.812 nan 8.190 nan 0.000 0.445 78 C N 4.680 123.869 119.300 -0.185 0.000 2.493 78 C HA 0.804 5.263 4.460 -0.003 0.000 0.326 78 C C 0.150 175.192 174.990 0.087 0.000 1.200 78 C CA -0.526 58.420 59.018 -0.121 0.000 1.739 78 C CB 1.393 29.147 27.740 0.023 0.000 2.300 78 C HN 0.957 nan 8.230 nan 0.000 0.500 79 N N -0.309 118.448 118.700 0.095 0.000 3.116 79 N HA 0.552 5.290 4.740 -0.003 0.000 0.244 79 N C -1.628 174.181 175.510 0.499 0.000 1.485 79 N CA -0.198 53.061 53.050 0.348 0.000 0.884 79 N CB 2.238 40.824 38.487 0.165 0.000 1.415 79 N HN 0.638 nan 8.380 nan 0.000 0.524 80 T N 0.931 115.835 114.554 0.584 0.000 2.893 80 T HA 0.570 4.918 4.350 -0.003 0.000 0.293 80 T C -1.002 173.878 174.700 0.299 0.000 1.027 80 T CA -0.382 61.996 62.100 0.465 0.000 0.988 80 T CB 1.462 70.588 68.868 0.430 0.000 1.043 80 T HN 0.363 nan 8.240 nan 0.000 0.461 81 L N 4.243 125.429 121.223 -0.061 0.000 2.305 81 L HA 0.729 5.067 4.340 -0.003 0.000 0.284 81 L C -1.466 175.274 176.870 -0.215 0.000 1.013 81 L CA -0.429 54.137 54.840 -0.456 0.000 0.819 81 L CB 0.467 41.846 42.059 -1.135 0.000 1.227 81 L HN 0.626 nan 8.230 nan 0.000 0.417 82 I N 5.071 125.552 120.570 -0.148 0.000 2.466 82 I HA 0.389 4.558 4.170 -0.003 0.000 0.289 82 I C -0.326 175.734 176.117 -0.095 0.000 1.026 82 I CA -0.859 60.394 61.300 -0.078 0.000 1.078 82 I CB 1.713 39.707 38.000 -0.011 0.000 1.249 82 I HN 0.612 nan 8.210 nan 0.000 0.429 83 N N 5.537 124.186 118.700 -0.086 0.000 2.725 83 N HA -0.213 4.526 4.740 -0.003 0.000 0.251 83 N C 0.017 175.464 175.510 -0.106 0.000 1.031 83 N CA 1.330 54.333 53.050 -0.078 0.000 0.720 83 N CB -0.848 37.610 38.487 -0.048 0.000 0.930 83 N HN 0.847 nan 8.380 nan 0.000 0.543 84 E N -3.304 116.799 120.200 -0.162 0.000 3.286 84 E HA -0.260 4.088 4.350 -0.003 0.000 0.292 84 E C -0.595 175.870 176.600 -0.226 0.000 0.928 84 E CA 0.951 57.230 56.400 -0.201 0.000 0.982 84 E CB -0.452 29.171 29.700 -0.129 0.000 1.500 84 E HN 0.386 nan 8.360 nan 0.000 0.441 85 K N 0.148 120.415 120.400 -0.221 0.000 2.376 85 K HA 0.286 4.605 4.320 -0.003 0.000 0.257 85 K C -0.457 176.040 176.600 -0.171 0.000 0.939 85 K CA -0.437 55.759 56.287 -0.153 0.000 0.809 85 K CB 0.710 33.182 32.500 -0.047 0.000 1.121 85 K HN 0.012 nan 8.250 nan 0.000 0.425 86 W N 1.142 122.421 121.300 -0.035 0.000 2.158 86 W HA 0.227 4.885 4.660 -0.003 0.000 0.339 86 W C 1.360 177.878 176.519 -0.001 0.000 1.294 86 W CA 0.041 57.364 57.345 -0.036 0.000 1.231 86 W CB 0.637 30.054 29.460 -0.072 0.000 1.143 86 W HN 0.725 nan 8.180 nan 0.000 0.571 87 G N 1.418 110.421 108.800 0.338 0.000 2.641 87 G HA2 0.380 4.339 3.960 -0.003 0.000 0.239 87 G HA3 0.380 4.339 3.960 -0.003 0.000 0.239 87 G C -0.623 174.387 174.900 0.184 0.000 1.402 87 G CA -1.111 44.118 45.100 0.214 0.000 1.046 87 G HN 0.561 nan 8.290 nan 0.000 0.565 88 R N 0.671 121.257 120.500 0.142 0.000 2.370 88 R HA 0.181 4.519 4.340 -0.003 0.000 0.309 88 R C -0.683 175.692 176.300 0.125 0.000 1.059 88 R CA 0.028 56.192 56.100 0.106 0.000 0.981 88 R CB 0.689 31.037 30.300 0.080 0.000 0.972 88 R HN 0.427 nan 8.270 nan 0.000 0.437 89 E N 2.739 122.983 120.200 0.073 0.000 2.392 89 E HA -0.003 4.345 4.350 -0.003 0.000 0.264 89 E C -0.628 176.015 176.600 0.073 0.000 1.024 89 E CA 0.187 56.618 56.400 0.052 0.000 0.903 89 E CB 0.840 30.517 29.700 -0.040 0.000 0.963 89 E HN 0.545 nan 8.360 nan 0.000 0.432 90 E N 2.832 123.100 120.200 0.114 0.000 2.145 90 E HA 0.345 4.693 4.350 -0.003 0.000 0.270 90 E C -0.561 176.035 176.600 -0.007 0.000 0.906 90 E CA -0.330 56.127 56.400 0.096 0.000 0.761 90 E CB 1.380 31.206 29.700 0.211 0.000 1.116 90 E HN 0.320 nan 8.360 nan 0.000 0.408 91 I N 2.243 122.759 120.570 -0.090 0.000 2.377 91 I HA 0.278 4.446 4.170 -0.003 0.000 0.293 91 I C -0.134 175.796 176.117 -0.311 0.000 0.987 91 I CA -0.608 60.523 61.300 -0.282 0.000 1.185 91 I CB 1.939 39.686 38.000 -0.421 0.000 1.341 91 I HN 0.350 nan 8.210 nan 0.000 0.455 92 T N 5.231 119.576 114.554 -0.348 0.000 2.779 92 T HA 0.332 4.680 4.350 -0.003 0.000 0.280 92 T C 0.162 174.667 174.700 -0.325 0.000 0.987 92 T CA -0.148 61.825 62.100 -0.212 0.000 0.966 92 T CB 1.013 69.832 68.868 -0.081 0.000 0.933 92 T HN 0.335 nan 8.240 nan 0.000 0.442 93 Y N 0.372 120.669 120.300 -0.005 0.000 2.497 93 Y HA 0.195 4.744 4.550 -0.003 0.000 0.265 93 Y C 1.363 177.270 175.900 0.012 0.000 1.111 93 Y CA -0.376 57.721 58.100 -0.006 0.000 1.288 93 Y CB 0.473 38.931 38.460 -0.003 0.000 1.082 93 Y HN 0.476 nan 8.280 nan 0.000 0.536 94 D N 0.959 121.443 120.400 0.139 0.000 2.453 94 D HA 0.066 4.704 4.640 -0.003 0.000 0.223 94 D C -0.522 175.820 176.300 0.070 0.000 1.183 94 D CA 0.341 54.400 54.000 0.098 0.000 0.933 94 D CB 0.321 41.171 40.800 0.083 0.000 1.038 94 D HN -0.021 nan 8.370 nan 0.000 0.513 95 T N 3.034 117.639 114.554 0.085 0.000 2.829 95 T HA 0.482 4.830 4.350 -0.003 0.000 0.280 95 T C -1.747 173.001 174.700 0.080 0.000 0.999 95 T CA -1.661 60.504 62.100 0.107 0.000 0.983 95 T CB 1.676 70.639 68.868 0.159 0.000 0.968 95 T HN 0.169 nan 8.240 nan 0.000 0.446 96 P HA 0.231 nan 4.420 nan 0.000 0.251 96 P C -0.155 177.066 177.300 -0.132 0.000 1.223 96 P CA -0.167 62.855 63.100 -0.130 0.000 0.796 96 P CB 0.031 31.570 31.700 -0.269 0.000 1.068 97 F N 1.351 121.397 119.950 0.159 0.000 2.399 97 F HA 0.380 4.905 4.527 -0.003 0.000 0.342 97 F C 1.197 177.113 175.800 0.194 0.000 1.106 97 F CA 0.239 58.382 58.000 0.239 0.000 1.196 97 F CB 0.808 40.041 39.000 0.388 0.000 1.163 97 F HN -0.343 nan 8.300 nan 0.000 0.547 98 K N 2.198 122.757 120.400 0.264 0.000 2.542 98 K HA 0.354 4.672 4.320 -0.003 0.000 0.259 98 K C -0.839 175.708 176.600 -0.087 0.000 0.932 98 K CA -1.165 55.170 56.287 0.081 0.000 0.820 98 K CB 2.545 35.088 32.500 0.073 0.000 1.345 98 K HN 0.548 nan 8.250 nan 0.000 0.432 99 R N 1.867 122.245 120.500 -0.203 0.000 2.583 99 R HA -0.089 4.249 4.340 -0.003 0.000 0.274 99 R C -0.084 176.185 176.300 -0.053 0.000 0.998 99 R CA 0.898 56.885 56.100 -0.187 0.000 1.081 99 R CB -0.036 30.190 30.300 -0.124 0.000 0.940 99 R HN 0.772 nan 8.270 nan 0.000 0.413 100 E N -1.114 119.081 120.200 -0.008 0.000 3.801 100 E HA -0.278 4.070 4.350 -0.003 0.000 0.319 100 E C -0.295 176.305 176.600 -0.001 0.000 0.784 100 E CA 1.076 57.483 56.400 0.012 0.000 1.183 100 E CB -0.694 28.997 29.700 -0.016 0.000 1.601 100 E HN 0.561 nan 8.360 nan 0.000 0.441 101 K N 1.786 122.210 120.400 0.041 0.000 2.207 101 K HA 0.429 4.747 4.320 -0.003 0.000 0.255 101 K C -0.042 176.619 176.600 0.102 0.000 0.941 101 K CA -0.067 56.248 56.287 0.047 0.000 0.825 101 K CB 1.381 33.919 32.500 0.063 0.000 1.119 101 K HN 0.086 nan 8.250 nan 0.000 0.430 102 S N 2.400 118.114 115.700 0.024 0.000 2.652 102 S HA 0.604 5.072 4.470 -0.003 0.000 0.270 102 S C -0.366 174.265 174.600 0.052 0.000 1.243 102 S CA -0.693 57.475 58.200 -0.053 0.000 0.999 102 S CB 0.266 63.390 63.200 -0.126 0.000 0.973 102 S HN 0.485 nan 8.310 nan 0.000 0.544 103 F N -1.736 118.274 119.950 0.100 0.000 2.591 103 F HA 0.679 5.205 4.527 -0.002 0.000 0.309 103 F C -0.691 175.154 175.800 0.076 0.000 1.098 103 F CA -1.146 56.903 58.000 0.081 0.000 0.937 103 F CB 1.516 40.657 39.000 0.235 0.000 1.250 103 F HN 0.716 nan 8.300 nan 0.000 0.447 104 E N 4.094 124.438 120.200 0.241 0.000 2.101 104 E HA 0.481 4.830 4.350 -0.003 0.000 0.260 104 E C -1.319 175.400 176.600 0.199 0.000 0.897 104 E CA -0.495 56.013 56.400 0.180 0.000 0.744 104 E CB 0.915 30.658 29.700 0.071 0.000 1.140 104 E HN 0.767 nan 8.360 nan 0.000 0.419 105 I N 4.488 125.212 120.570 0.257 0.000 2.342 105 I HA 0.212 4.381 4.170 -0.003 0.000 0.291 105 I C -0.543 175.580 176.117 0.010 0.000 1.010 105 I CA -0.811 60.561 61.300 0.119 0.000 1.308 105 I CB 1.534 39.591 38.000 0.096 0.000 1.400 105 I HN 0.279 nan 8.210 nan 0.000 0.488 106 V N 7.947 127.849 119.914 -0.021 0.000 2.376 106 V HA 0.411 4.529 4.120 -0.003 0.000 0.287 106 V C -0.032 176.045 176.094 -0.028 0.000 1.015 106 V CA -0.434 61.848 62.300 -0.030 0.000 0.834 106 V CB 1.592 33.413 31.823 -0.004 0.000 1.001 106 V HN 0.474 nan 8.190 nan 0.000 0.428 107 I N 5.663 126.217 120.570 -0.027 0.000 2.312 107 I HA 0.476 4.645 4.170 -0.003 0.000 0.290 107 I C -0.045 176.135 176.117 0.105 0.000 1.008 107 I CA -0.140 61.184 61.300 0.040 0.000 1.226 107 I CB 1.390 39.415 38.000 0.041 0.000 1.371 107 I HN 0.585 nan 8.210 nan 0.000 0.468 108 M N 7.535 127.219 119.600 0.139 0.000 2.205 108 M HA 0.455 4.934 4.480 -0.003 0.000 0.344 108 M C -1.285 175.131 176.300 0.192 0.000 1.085 108 M CA -0.619 54.761 55.300 0.133 0.000 1.001 108 M CB 1.409 34.062 32.600 0.087 0.000 1.626 108 M HN 0.273 nan 8.290 nan 0.000 0.442 109 V N 6.928 126.956 119.914 0.190 0.000 2.408 109 V HA 0.311 4.430 4.120 -0.003 0.000 0.267 109 V C 0.169 176.293 176.094 0.051 0.000 1.047 109 V CA -0.282 62.100 62.300 0.138 0.000 0.937 109 V CB 0.413 32.340 31.823 0.173 0.000 0.999 109 V HN 0.835 nan 8.190 nan 0.000 0.472 110 L N 3.644 124.857 121.223 -0.016 0.000 2.299 110 L HA 0.530 4.868 4.340 -0.003 0.000 0.268 110 L C 1.508 178.389 176.870 0.018 0.000 1.012 110 L CA -0.864 53.966 54.840 -0.016 0.000 0.816 110 L CB 1.017 43.042 42.059 -0.056 0.000 1.355 110 L HN 0.445 nan 8.230 nan 0.000 0.457 111 K N -0.068 120.334 120.400 0.003 0.000 2.026 111 K HA -0.141 4.177 4.320 -0.003 0.000 0.208 111 K C 0.491 177.135 176.600 0.075 0.000 1.048 111 K CA 1.799 58.102 56.287 0.027 0.000 0.929 111 K CB 0.183 32.685 32.500 0.004 0.000 0.713 111 K HN 0.557 nan 8.250 nan 0.000 0.439 112 D N -0.450 119.930 120.400 -0.033 0.000 2.433 112 D HA 0.053 4.691 4.640 -0.003 0.000 0.211 112 D C -0.512 175.518 176.300 -0.450 0.000 1.114 112 D CA 0.313 54.260 54.000 -0.087 0.000 0.837 112 D CB 0.670 41.421 40.800 -0.083 0.000 0.984 112 D HN 0.271 nan 8.370 nan 0.000 0.505 113 K N -1.159 118.781 120.400 -0.766 0.000 2.615 113 K HA 0.353 4.671 4.320 -0.003 0.000 0.291 113 K C -1.450 174.639 176.600 -0.852 0.000 1.017 113 K CA -0.780 54.958 56.287 -0.915 0.000 0.882 113 K CB 0.666 32.950 32.500 -0.360 0.000 1.522 113 K HN -0.301 nan 8.250 nan 0.000 0.412 114 F N 1.150 120.843 119.950 -0.429 0.000 2.379 114 F HA 0.346 4.871 4.527 -0.002 0.000 0.332 114 F C 0.426 176.151 175.800 -0.126 0.000 1.096 114 F CA -0.254 57.600 58.000 -0.243 0.000 1.105 114 F CB 1.783 40.477 39.000 -0.510 0.000 1.189 114 F HN 0.443 nan 8.300 nan 0.000 0.515 115 Q N 2.596 122.492 119.800 0.159 0.000 2.330 115 Q HA 0.632 4.970 4.340 -0.003 0.000 0.269 115 Q C -1.987 174.104 176.000 0.152 0.000 1.022 115 Q CA -0.639 55.265 55.803 0.169 0.000 0.796 115 Q CB 2.169 30.997 28.738 0.151 0.000 1.271 115 Q HN 0.576 nan 8.270 nan 0.000 0.450 116 V N 2.190 122.177 119.914 0.122 0.000 2.495 116 V HA 0.838 4.956 4.120 -0.003 0.000 0.298 116 V C -0.501 175.595 176.094 0.003 0.000 1.031 116 V CA -0.619 61.701 62.300 0.033 0.000 0.871 116 V CB 1.385 33.193 31.823 -0.025 0.000 0.988 116 V HN 0.868 nan 8.190 nan 0.000 0.432 117 A N 4.061 126.888 122.820 0.012 0.000 2.380 117 A HA 0.949 5.267 4.320 -0.003 0.000 0.315 117 A C -1.097 176.488 177.584 0.000 0.000 1.101 117 A CA -0.632 51.412 52.037 0.013 0.000 0.771 117 A CB 2.002 21.035 19.000 0.055 0.000 1.287 117 A HN 0.686 nan 8.150 nan 0.000 0.436 118 V N 2.259 122.162 119.914 -0.018 0.000 2.531 118 V HA 0.367 4.486 4.120 -0.003 0.000 0.301 118 V C -0.344 175.736 176.094 -0.025 0.000 1.034 118 V CA -0.765 61.515 62.300 -0.033 0.000 0.865 118 V CB 1.412 33.125 31.823 -0.183 0.000 0.995 118 V HN 0.977 nan 8.190 nan 0.000 0.424 119 N N 3.578 122.284 118.700 0.010 0.000 2.727 119 N HA -0.204 4.534 4.740 -0.003 0.000 0.249 119 N C 1.127 176.642 175.510 0.008 0.000 1.048 119 N CA 1.697 54.752 53.050 0.009 0.000 0.714 119 N CB -1.123 37.361 38.487 -0.006 0.000 0.959 119 N HN 1.634 nan 8.380 nan 0.000 0.544 120 G N -2.016 106.794 108.800 0.016 0.000 2.159 120 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.256 120 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.256 120 G C -0.111 174.808 174.900 0.032 0.000 0.977 120 G CA 0.782 45.895 45.100 0.022 0.000 0.652 120 G HN 0.396 nan 8.290 nan 0.000 0.531 121 K N 0.152 120.571 120.400 0.031 0.000 2.324 121 K HA 0.404 4.723 4.320 -0.003 0.000 0.253 121 K C -0.181 176.462 176.600 0.073 0.000 0.932 121 K CA -1.027 55.291 56.287 0.052 0.000 0.799 121 K CB 1.569 34.089 32.500 0.033 0.000 1.154 121 K HN 0.377 nan 8.250 nan 0.000 0.425 122 H N 0.929 120.014 119.070 0.025 0.000 3.064 122 H HA -0.027 4.527 4.556 -0.002 0.000 0.329 122 H C 0.236 175.595 175.328 0.051 0.000 1.020 122 H CA 1.469 57.540 56.048 0.039 0.000 1.402 122 H CB 0.686 30.470 29.762 0.037 0.000 1.379 122 H HN 0.557 nan 8.280 nan 0.000 0.594 123 T N 4.601 118.803 114.554 -0.587 0.000 3.138 123 T HA 0.208 4.556 4.350 -0.003 0.000 0.245 123 T C -0.591 173.853 174.700 -0.426 0.000 0.982 123 T CA 0.680 62.577 62.100 -0.337 0.000 1.134 123 T CB 0.268 69.100 68.868 -0.060 0.000 1.032 123 T HN 0.534 nan 8.240 nan 0.000 0.442 124 L N -1.002 119.945 121.223 -0.460 0.000 2.775 124 L HA 0.706 5.044 4.340 -0.003 0.000 0.263 124 L C -1.996 174.949 176.870 0.125 0.000 1.017 124 L CA -1.171 53.619 54.840 -0.084 0.000 0.891 124 L CB 1.240 43.370 42.059 0.117 0.000 1.482 124 L HN -0.065 nan 8.230 nan 0.000 0.410 125 L N 1.209 122.568 121.223 0.227 0.000 2.334 125 L HA 0.641 4.979 4.340 -0.003 0.000 0.273 125 L C -1.544 175.464 176.870 0.229 0.000 1.013 125 L CA -0.732 54.235 54.840 0.211 0.000 0.816 125 L CB 2.079 44.232 42.059 0.157 0.000 1.278 125 L HN 0.784 nan 8.230 nan 0.000 0.431 126 Y N 0.736 121.039 120.300 0.006 0.000 2.332 126 Y HA 0.543 5.092 4.550 -0.002 0.000 0.325 126 Y C 0.295 176.139 175.900 -0.093 0.000 1.054 126 Y CA -0.729 57.371 58.100 0.000 0.000 1.119 126 Y CB 1.792 40.247 38.460 -0.008 0.000 1.168 126 Y HN 0.592 nan 8.280 nan 0.000 0.439 127 G N 4.215 112.775 108.800 -0.401 0.000 2.441 127 G HA2 0.113 4.072 3.960 -0.003 0.000 0.243 127 G HA3 0.113 4.072 3.960 -0.003 0.000 0.243 127 G C -0.670 174.053 174.900 -0.295 0.000 1.281 127 G CA -0.365 44.515 45.100 -0.367 0.000 0.854 127 G HN 0.713 nan 8.290 nan 0.000 0.560 128 H N 1.197 120.195 119.070 -0.120 0.000 3.004 128 H HA 0.110 4.664 4.556 -0.003 0.000 0.316 128 H C 1.172 176.506 175.328 0.011 0.000 1.014 128 H CA 0.362 56.393 56.048 -0.028 0.000 1.454 128 H CB 1.226 30.921 29.762 -0.113 0.000 1.472 128 H HN 0.605 nan 8.280 nan 0.000 0.571 129 R N 2.337 122.987 120.500 0.251 0.000 2.250 129 R HA 0.307 4.645 4.340 -0.003 0.000 0.194 129 R C 0.280 176.672 176.300 0.154 0.000 0.927 129 R CA 0.295 56.496 56.100 0.169 0.000 1.052 129 R CB 0.958 31.375 30.300 0.195 0.000 1.055 129 R HN 0.394 nan 8.270 nan 0.000 0.537 130 I N 0.455 121.138 120.570 0.189 0.000 2.530 130 I HA 0.280 4.448 4.170 -0.003 0.000 0.297 130 I C 0.431 176.584 176.117 0.060 0.000 1.011 130 I CA -1.022 60.351 61.300 0.121 0.000 1.107 130 I CB 1.967 40.052 38.000 0.142 0.000 1.285 130 I HN 0.025 nan 8.210 nan 0.000 0.436 131 G N 5.167 113.970 108.800 0.004 0.000 2.254 131 G HA2 0.117 4.075 3.960 -0.003 0.000 0.253 131 G HA3 0.117 4.075 3.960 -0.003 0.000 0.253 131 G C -1.875 172.964 174.900 -0.101 0.000 1.246 131 G CA -0.686 44.370 45.100 -0.073 0.000 0.946 131 G HN 0.441 nan 8.290 nan 0.000 0.474 132 P HA -0.139 nan 4.420 nan 0.000 0.219 132 P C 1.842 179.120 177.300 -0.037 0.000 1.146 132 P CA 1.109 64.098 63.100 -0.185 0.000 0.808 132 P CB 0.287 31.736 31.700 -0.419 0.000 0.779 133 E N 1.111 121.280 120.200 -0.052 0.000 2.265 133 E HA -0.198 4.151 4.350 -0.003 0.000 0.196 133 E C 1.174 177.778 176.600 0.005 0.000 0.996 133 E CA 1.300 57.691 56.400 -0.016 0.000 0.832 133 E CB -0.714 28.970 29.700 -0.026 0.000 0.756 133 E HN 0.285 nan 8.360 nan 0.000 0.491 134 K N 0.427 120.835 120.400 0.014 0.000 2.459 134 K HA 0.220 4.538 4.320 -0.003 0.000 0.193 134 K C 0.562 177.193 176.600 0.053 0.000 1.030 134 K CA -0.012 56.292 56.287 0.028 0.000 1.026 134 K CB 0.193 32.710 32.500 0.028 0.000 0.809 134 K HN 0.148 nan 8.250 nan 0.000 0.504 135 I N 2.518 123.136 120.570 0.081 0.000 2.396 135 I HA -0.032 4.137 4.170 -0.003 0.000 0.289 135 I C 0.207 176.379 176.117 0.093 0.000 1.056 135 I CA 0.038 61.408 61.300 0.118 0.000 1.365 135 I CB 0.832 38.947 38.000 0.191 0.000 1.407 135 I HN 0.157 nan 8.210 nan 0.000 0.509 136 D N 1.785 122.231 120.400 0.078 0.000 2.538 136 D HA 0.092 4.731 4.640 -0.003 0.000 0.241 136 D C -0.079 176.255 176.300 0.056 0.000 1.297 136 D CA -0.058 53.972 54.000 0.049 0.000 0.804 136 D CB 0.550 41.358 40.800 0.014 0.000 1.122 136 D HN 0.286 nan 8.370 nan 0.000 0.519 137 T N 0.785 115.392 114.554 0.089 0.000 2.916 137 T HA 0.515 4.863 4.350 -0.003 0.000 0.298 137 T C -1.519 173.266 174.700 0.141 0.000 1.031 137 T CA -0.663 61.490 62.100 0.088 0.000 0.993 137 T CB 2.204 71.106 68.868 0.057 0.000 1.045 137 T HN 0.083 nan 8.240 nan 0.000 0.454 138 L N 2.878 124.203 121.223 0.170 0.000 2.305 138 L HA 0.826 5.164 4.340 -0.003 0.000 0.284 138 L C 0.063 177.026 176.870 0.156 0.000 1.013 138 L CA -0.001 54.973 54.840 0.224 0.000 0.819 138 L CB 0.869 43.154 42.059 0.376 0.000 1.227 138 L HN 0.782 nan 8.230 nan 0.000 0.417 139 G N 5.994 114.855 108.800 0.102 0.000 2.415 139 G HA2 0.683 4.642 3.960 -0.003 0.000 0.327 139 G HA3 0.683 4.642 3.960 -0.003 0.000 0.327 139 G C -1.117 173.636 174.900 -0.244 0.000 1.182 139 G CA -0.470 44.546 45.100 -0.139 0.000 0.924 139 G HN 0.597 nan 8.290 nan 0.000 0.470 140 I N 1.464 121.751 120.570 -0.471 0.000 2.478 140 I HA 0.410 4.578 4.170 -0.003 0.000 0.287 140 I C -1.220 174.632 176.117 -0.442 0.000 1.042 140 I CA -0.730 60.416 61.300 -0.256 0.000 1.067 140 I CB 1.931 39.915 38.000 -0.028 0.000 1.233 140 I HN 0.420 nan 8.210 nan 0.000 0.431 141 Y N 3.314 123.716 120.300 0.169 0.000 2.581 141 Y HA 0.862 5.410 4.550 -0.003 0.000 0.345 141 Y C 0.705 176.694 175.900 0.149 0.000 1.036 141 Y CA -0.643 57.539 58.100 0.138 0.000 1.042 141 Y CB 2.052 40.583 38.460 0.119 0.000 1.289 141 Y HN 0.804 nan 8.280 nan 0.000 0.471 142 G N 1.096 110.066 108.800 0.283 0.000 2.500 142 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.209 142 G HA3 -0.102 3.857 3.960 -0.003 0.000 0.209 142 G C -1.469 173.529 174.900 0.163 0.000 1.283 142 G CA -1.141 44.086 45.100 0.211 0.000 0.960 142 G HN 0.370 nan 8.290 nan 0.000 0.528 143 K N 0.478 120.982 120.400 0.174 0.000 2.244 143 K HA 0.646 4.964 4.320 -0.003 0.000 0.263 143 K C -0.434 176.207 176.600 0.068 0.000 1.103 143 K CA -0.146 56.209 56.287 0.113 0.000 0.966 143 K CB 0.534 33.111 32.500 0.128 0.000 1.429 143 K HN 1.130 nan 8.250 nan 0.000 0.434 144 V N 2.135 122.010 119.914 -0.065 0.000 3.120 144 V HA 0.367 4.486 4.120 -0.003 0.000 0.303 144 V C -1.637 174.303 176.094 -0.257 0.000 1.238 144 V CA -0.986 61.152 62.300 -0.271 0.000 1.008 144 V CB 2.558 34.002 31.823 -0.631 0.000 1.064 144 V HN 0.671 nan 8.190 nan 0.000 0.434 145 N N 5.716 124.182 118.700 -0.390 0.000 2.476 145 N HA 0.393 5.131 4.740 -0.003 0.000 0.257 145 N C -1.142 174.195 175.510 -0.288 0.000 0.970 145 N CA -0.445 52.388 53.050 -0.361 0.000 0.938 145 N CB 1.054 39.184 38.487 -0.594 0.000 1.144 145 N HN 0.576 nan 8.380 nan 0.000 0.500 146 I N 4.072 124.543 120.570 -0.166 0.000 2.315 146 I HA 0.078 4.246 4.170 -0.003 0.000 0.291 146 I C 1.750 177.840 176.117 -0.045 0.000 1.006 146 I CA -0.324 60.901 61.300 -0.125 0.000 1.265 146 I CB 0.894 38.802 38.000 -0.154 0.000 1.387 146 I HN 0.666 nan 8.210 nan 0.000 0.475 147 H N 5.544 124.537 119.070 -0.130 0.000 2.355 147 H HA 0.032 4.587 4.556 -0.002 0.000 0.303 147 H C 0.215 175.518 175.328 -0.041 0.000 1.061 147 H CA 0.821 56.837 56.048 -0.052 0.000 1.368 147 H CB 0.913 30.645 29.762 -0.051 0.000 1.412 147 H HN 0.664 nan 8.280 nan 0.000 0.523 148 S N -0.173 115.339 115.700 -0.313 0.000 2.547 148 S HA 0.501 4.969 4.470 -0.003 0.000 0.270 148 S C -1.235 173.125 174.600 -0.400 0.000 1.150 148 S CA -1.007 56.892 58.200 -0.502 0.000 0.850 148 S CB 2.116 64.867 63.200 -0.748 0.000 1.118 148 S HN 0.232 nan 8.310 nan 0.000 0.461 149 I N 1.191 121.485 120.570 -0.461 0.000 2.498 149 I HA 0.774 4.942 4.170 -0.003 0.000 0.290 149 I C 0.363 176.199 176.117 -0.469 0.000 1.032 149 I CA -0.471 60.555 61.300 -0.456 0.000 1.073 149 I CB 2.262 39.978 38.000 -0.473 0.000 1.251 149 I HN 1.032 nan 8.210 nan 0.000 0.426 150 G N 4.490 112.955 108.800 -0.558 0.000 2.695 150 G HA2 0.807 4.766 3.960 -0.003 0.000 0.290 150 G HA3 0.807 4.766 3.960 -0.003 0.000 0.290 150 G C -1.761 172.714 174.900 -0.709 0.000 1.410 150 G CA -0.422 44.406 45.100 -0.454 0.000 0.844 150 G HN 0.297 nan 8.290 nan 0.000 0.478 151 F N -0.396 119.436 119.950 -0.197 0.000 2.599 151 F HA 0.732 5.258 4.527 -0.002 0.000 0.311 151 F C 0.296 175.866 175.800 -0.384 0.000 1.076 151 F CA -0.927 56.843 58.000 -0.383 0.000 0.937 151 F CB 2.960 41.581 39.000 -0.631 0.000 1.282 151 F HN 0.436 nan 8.300 nan 0.000 0.460 152 S N 2.308 117.841 115.700 -0.277 0.000 2.774 152 S HA 0.615 5.084 4.470 -0.003 0.000 0.297 152 S C -1.418 173.044 174.600 -0.230 0.000 1.143 152 S CA -0.413 57.681 58.200 -0.177 0.000 1.090 152 S CB -0.122 63.035 63.200 -0.072 0.000 1.019 152 S HN 0.377 nan 8.310 nan 0.000 0.482 153 F N 3.509 123.519 119.950 0.100 0.000 2.404 153 F HA 0.643 5.168 4.527 -0.003 0.000 0.345 153 F C 1.105 176.937 175.800 0.052 0.000 1.110 153 F CA -0.034 58.010 58.000 0.073 0.000 1.130 153 F CB 1.691 40.715 39.000 0.040 0.000 1.129 153 F HN 0.635 nan 8.300 nan 0.000 0.500 154 S N 0.000 115.835 115.700 0.226 0.000 2.498 154 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 154 S CA 0.000 58.284 58.200 0.139 0.000 1.107 154 S CB 0.000 63.255 63.200 0.092 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517