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 2qf0_1_F DATA FIRST_RESID 39 DATA SEQUENCE STDETPASYN LAVRRAAPAV VNVYNRGLNX XXXNQLEIRT LGSGVIXDQR DATA SEQUENCE GYIITNKHVI NDADQIIVAL QDGRVFEALL VGSDSLTDLA VLKINATGGL DATA SEQUENCE PTIPINARRV PHIGDVVLAI GNPYNLGQTI TQGIISATGR IGLNPTGRQN DATA SEQUENCE FLQTDASINH GNSGGALVNS LGELXGINTL SFDKSXXGET PEGIGFAIPF DATA SEQUENCE QLATKIXDKL IRDG 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.595 174.600 -0.008 0.000 1.055 39 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 39 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 40 T N 1.082 115.632 114.554 -0.007 0.000 2.736 40 T HA -0.218 4.132 4.350 0.000 0.000 0.265 40 T C 0.853 175.549 174.700 -0.007 0.000 1.031 40 T CA 2.253 64.349 62.100 -0.007 0.000 1.155 40 T CB -0.554 68.311 68.868 -0.005 0.000 0.849 40 T HN 0.622 nan 8.240 nan 0.000 0.471 41 D N 1.178 121.573 120.400 -0.007 0.000 2.350 41 D HA 0.182 4.822 4.640 0.000 0.000 0.213 41 D C 0.816 177.110 176.300 -0.009 0.000 1.031 41 D CA 0.127 54.123 54.000 -0.007 0.000 0.861 41 D CB 0.126 40.923 40.800 -0.006 0.000 0.926 41 D HN 0.680 nan 8.370 nan 0.000 0.520 42 E N 0.274 120.468 120.200 -0.011 0.000 2.342 42 E HA 0.268 4.618 4.350 0.000 0.000 0.257 42 E C -0.225 176.365 176.600 -0.016 0.000 1.150 42 E CA 0.046 56.438 56.400 -0.013 0.000 0.926 42 E CB 0.932 30.623 29.700 -0.013 0.000 1.074 42 E HN -0.185 nan 8.360 nan 0.000 0.449 43 T N 2.718 117.260 114.554 -0.020 0.000 2.786 43 T HA 0.331 4.681 4.350 0.000 0.000 0.283 43 T C -2.257 172.421 174.700 -0.037 0.000 0.992 43 T CA -1.409 60.675 62.100 -0.026 0.000 0.954 43 T CB 1.039 69.891 68.868 -0.026 0.000 0.934 43 T HN 0.242 nan 8.240 nan 0.000 0.440 44 P HA 0.399 nan 4.420 nan 0.000 0.267 44 P C -0.427 176.823 177.300 -0.083 0.000 1.205 44 P CA -0.472 62.596 63.100 -0.053 0.000 0.765 44 P CB 0.284 31.956 31.700 -0.046 0.000 0.828 45 A N 2.434 125.193 122.820 -0.102 0.000 2.540 45 A HA 0.431 4.752 4.320 0.000 0.000 0.239 45 A C 0.508 177.947 177.584 -0.242 0.000 1.061 45 A CA 0.565 52.502 52.037 -0.168 0.000 0.758 45 A CB -0.207 18.697 19.000 -0.160 0.000 0.991 45 A HN 0.518 nan 8.150 nan 0.000 0.502 46 S N 0.646 116.131 115.700 -0.359 0.000 2.567 46 S HA 0.568 5.038 4.470 0.000 0.000 0.270 46 S C -0.974 173.335 174.600 -0.485 0.000 1.152 46 S CA -0.486 57.491 58.200 -0.371 0.000 0.835 46 S CB 0.611 63.719 63.200 -0.154 0.000 1.115 46 S HN 0.578 nan 8.310 nan 0.000 0.459 47 Y N 2.179 122.481 120.300 0.003 0.000 2.706 47 Y HA 0.374 4.924 4.550 0.000 0.000 0.255 47 Y C 1.942 177.843 175.900 0.002 0.000 1.163 47 Y CA -0.437 57.664 58.100 0.002 0.000 1.174 47 Y CB 0.239 38.701 38.460 0.003 0.000 1.200 47 Y HN 0.725 nan 8.280 nan 0.000 0.544 48 N N 0.949 119.696 118.700 0.077 0.000 2.205 48 N HA -0.196 4.544 4.740 0.000 0.000 0.186 48 N C 1.913 177.455 175.510 0.054 0.000 1.015 48 N CA 1.030 54.113 53.050 0.056 0.000 0.862 48 N CB 0.074 38.574 38.487 0.021 0.000 0.986 48 N HN 0.437 nan 8.380 nan 0.000 0.429 49 L N 1.605 122.861 121.223 0.055 0.000 1.989 49 L HA -0.113 4.227 4.340 0.000 0.000 0.211 49 L C 2.435 179.334 176.870 0.048 0.000 1.071 49 L CA 2.108 56.975 54.840 0.045 0.000 0.749 49 L CB -1.031 41.054 42.059 0.044 0.000 0.890 49 L HN 0.181 nan 8.230 nan 0.000 0.431 50 A N -1.198 121.665 122.820 0.072 0.000 1.908 50 A HA -0.162 4.158 4.320 0.000 0.000 0.218 50 A C 2.268 179.873 177.584 0.034 0.000 1.181 50 A CA 2.064 54.130 52.037 0.047 0.000 0.627 50 A CB -1.164 17.866 19.000 0.049 0.000 0.818 50 A HN 0.347 nan 8.150 nan 0.000 0.445 51 V N -0.216 119.728 119.914 0.050 0.000 2.295 51 V HA -0.278 3.843 4.120 0.000 0.000 0.246 51 V C 2.617 178.727 176.094 0.027 0.000 1.049 51 V CA 2.364 64.687 62.300 0.038 0.000 1.024 51 V CB -0.788 31.064 31.823 0.048 0.000 0.648 51 V HN 0.538 nan 8.190 nan 0.000 0.447 52 R N -0.554 119.962 120.500 0.027 0.000 2.148 52 R HA -0.053 4.287 4.340 0.000 0.000 0.227 52 R C 2.472 178.781 176.300 0.015 0.000 1.103 52 R CA 1.127 57.239 56.100 0.020 0.000 0.983 52 R CB -0.211 30.101 30.300 0.019 0.000 0.874 52 R HN 0.485 nan 8.270 nan 0.000 0.451 53 R N -0.752 119.756 120.500 0.012 0.000 2.112 53 R HA 0.118 4.458 4.340 0.000 0.000 0.216 53 R C 1.950 178.250 176.300 -0.001 0.000 1.080 53 R CA 1.115 57.217 56.100 0.005 0.000 0.996 53 R CB 0.107 30.407 30.300 0.000 0.000 0.902 53 R HN 0.148 nan 8.270 nan 0.000 0.449 54 A N 0.739 123.558 122.820 -0.001 0.000 1.920 54 A HA 0.245 4.565 4.320 0.000 0.000 0.209 54 A C 2.243 179.829 177.584 0.002 0.000 1.229 54 A CA 0.664 52.697 52.037 -0.006 0.000 0.671 54 A CB -0.516 18.475 19.000 -0.016 0.000 0.886 54 A HN 0.252 nan 8.150 nan 0.000 0.461 55 A N 0.810 123.635 122.820 0.009 0.000 1.927 55 A HA -0.130 4.190 4.320 0.000 0.000 0.220 55 A C 0.037 177.631 177.584 0.018 0.000 1.185 55 A CA 2.281 54.327 52.037 0.014 0.000 0.639 55 A CB -1.865 17.146 19.000 0.019 0.000 0.820 55 A HN 0.435 nan 8.150 nan 0.000 0.451 56 P HA -0.068 nan 4.420 nan 0.000 0.221 56 P C 1.211 178.526 177.300 0.026 0.000 1.145 56 P CA 1.623 64.737 63.100 0.024 0.000 0.795 56 P CB -0.017 31.696 31.700 0.022 0.000 0.775 57 A N -1.408 121.422 122.820 0.018 0.000 2.275 57 A HA 0.137 4.457 4.320 0.000 0.000 0.212 57 A C 0.714 178.308 177.584 0.017 0.000 1.201 57 A CA 0.246 52.293 52.037 0.017 0.000 0.843 57 A CB -0.312 18.693 19.000 0.008 0.000 0.873 57 A HN -0.001 nan 8.150 nan 0.000 0.492 58 V N 1.697 121.621 119.914 0.017 0.000 2.407 58 V HA 0.403 4.523 4.120 0.000 0.000 0.278 58 V C 0.275 176.379 176.094 0.018 0.000 1.037 58 V CA -0.405 61.903 62.300 0.013 0.000 0.900 58 V CB 1.022 32.850 31.823 0.008 0.000 0.983 58 V HN 0.342 nan 8.190 nan 0.000 0.459 59 V N 2.753 122.676 119.914 0.014 0.000 3.093 59 V HA 0.714 4.834 4.120 0.000 0.000 0.320 59 V C -0.255 175.828 176.094 -0.017 0.000 1.093 59 V CA -1.054 61.259 62.300 0.023 0.000 1.016 59 V CB 2.110 33.960 31.823 0.046 0.000 1.096 59 V HN 0.719 nan 8.190 nan 0.000 0.452 60 N N 1.113 119.800 118.700 -0.021 0.000 2.438 60 N HA 0.590 5.330 4.740 0.000 0.000 0.282 60 N C -0.790 174.573 175.510 -0.245 0.000 1.037 60 N CA -0.263 52.688 53.050 -0.165 0.000 0.942 60 N CB 1.639 40.041 38.487 -0.141 0.000 1.136 60 N HN 0.663 nan 8.380 nan 0.000 0.481 61 V N 3.186 122.879 119.914 -0.369 0.000 2.417 61 V HA 0.382 4.503 4.120 0.000 0.000 0.291 61 V C -0.946 174.891 176.094 -0.427 0.000 1.024 61 V CA -0.666 61.478 62.300 -0.261 0.000 0.861 61 V CB 0.234 31.971 31.823 -0.143 0.000 0.985 61 V HN 0.476 nan 8.190 nan 0.000 0.436 62 Y N 3.005 123.303 120.300 -0.003 0.000 2.341 62 Y HA 0.461 5.011 4.550 0.000 0.000 0.338 62 Y C 0.374 176.269 175.900 -0.009 0.000 0.965 62 Y CA -0.810 57.286 58.100 -0.006 0.000 1.108 62 Y CB 1.453 39.913 38.460 0.001 0.000 1.180 62 Y HN 0.587 nan 8.280 nan 0.000 0.458 63 N N 4.302 123.067 118.700 0.108 0.000 2.437 63 N HA 0.322 5.062 4.740 0.000 0.000 0.259 63 N C -1.048 174.504 175.510 0.070 0.000 0.983 63 N CA -0.441 52.644 53.050 0.059 0.000 0.937 63 N CB 0.580 39.074 38.487 0.011 0.000 1.122 63 N HN 0.735 nan 8.380 nan 0.000 0.499 64 R N 1.934 122.469 120.500 0.059 0.000 2.637 64 R HA 0.705 5.045 4.340 0.000 0.000 0.291 64 R C -0.093 176.224 176.300 0.028 0.000 0.963 64 R CA -1.055 55.071 56.100 0.043 0.000 0.901 64 R CB 1.980 32.302 30.300 0.037 0.000 1.160 64 R HN 0.606 nan 8.270 nan 0.000 0.457 65 G N 1.513 110.327 108.800 0.023 0.000 2.708 65 G HA2 0.409 4.370 3.960 0.000 0.000 0.289 65 G HA3 0.409 4.370 3.960 0.000 0.000 0.289 65 G C -1.270 173.639 174.900 0.014 0.000 1.416 65 G CA -0.750 44.361 45.100 0.017 0.000 0.829 65 G HN 0.167 nan 8.290 nan 0.000 0.480 66 L N 2.058 123.288 121.223 0.012 0.000 2.367 66 L HA 0.263 4.603 4.340 0.000 0.000 0.275 66 L C 0.835 177.711 176.870 0.011 0.000 1.129 66 L CA -0.594 54.251 54.840 0.010 0.000 0.839 66 L CB 0.641 42.705 42.059 0.008 0.000 1.133 66 L HN 0.570 nan 8.230 nan 0.000 0.453 73 Q N 0.056 119.859 119.800 0.004 0.000 3.146 73 Q HA 0.562 4.902 4.340 0.000 0.000 0.318 73 Q C -0.740 175.262 176.000 0.004 0.000 0.992 73 Q CA -0.646 55.159 55.803 0.003 0.000 0.809 73 Q CB 1.629 30.367 28.738 0.000 0.000 1.490 73 Q HN 0.512 nan 8.270 nan 0.000 0.493 74 L N 2.380 123.603 121.223 0.001 0.000 2.462 74 L HA 0.164 4.504 4.340 0.000 0.000 0.272 74 L C -0.262 176.608 176.870 0.000 0.000 1.166 74 L CA 0.665 55.506 54.840 0.002 0.000 0.880 74 L CB 0.079 42.137 42.059 -0.002 0.000 1.142 74 L HN 0.639 nan 8.230 nan 0.000 0.473 75 E N 3.072 123.276 120.200 0.007 0.000 2.392 75 E HA 0.404 4.754 4.350 0.000 0.000 0.279 75 E C -1.340 175.274 176.600 0.023 0.000 0.964 75 E CA -1.062 55.344 56.400 0.009 0.000 0.777 75 E CB 1.391 31.098 29.700 0.012 0.000 1.249 75 E HN 0.209 nan 8.360 nan 0.000 0.449 76 I N 2.467 123.056 120.570 0.033 0.000 2.598 76 I HA 0.130 4.301 4.170 0.000 0.000 0.284 76 I C 1.363 177.515 176.117 0.058 0.000 1.140 76 I CA 0.352 61.693 61.300 0.068 0.000 1.420 76 I CB 0.313 38.382 38.000 0.115 0.000 1.387 76 I HN 0.609 nan 8.210 nan 0.000 0.553 77 R N 2.409 122.940 120.500 0.052 0.000 2.142 77 R HA 0.236 4.576 4.340 0.000 0.000 0.204 77 R C 0.047 176.363 176.300 0.027 0.000 1.059 77 R CA 0.595 56.715 56.100 0.035 0.000 1.055 77 R CB 0.276 30.591 30.300 0.026 0.000 0.976 77 R HN 0.656 nan 8.270 nan 0.000 0.483 78 T N 0.166 114.734 114.554 0.023 0.000 2.901 78 T HA 0.584 4.934 4.350 0.000 0.000 0.293 78 T C -1.393 173.298 174.700 -0.015 0.000 1.084 78 T CA -0.631 61.463 62.100 -0.010 0.000 1.008 78 T CB 2.380 71.225 68.868 -0.038 0.000 1.170 78 T HN 0.025 nan 8.240 nan 0.000 0.509 79 L N 0.495 121.675 121.223 -0.072 0.000 2.543 79 L HA 0.742 5.082 4.340 0.000 0.000 0.265 79 L C -0.594 176.169 176.870 -0.179 0.000 0.945 79 L CA -0.089 54.671 54.840 -0.133 0.000 0.869 79 L CB 1.270 43.289 42.059 -0.067 0.000 1.294 79 L HN 0.920 nan 8.230 nan 0.000 0.405 80 G N 1.913 110.571 108.800 -0.236 0.000 2.846 80 G HA2 0.687 4.647 3.960 0.000 0.000 0.299 80 G HA3 0.687 4.647 3.960 0.000 0.000 0.299 80 G C -1.666 173.118 174.900 -0.193 0.000 1.242 80 G CA -0.377 44.610 45.100 -0.189 0.000 0.800 80 G HN 0.565 nan 8.290 nan 0.000 0.538 81 S N -2.004 113.620 115.700 -0.126 0.000 2.677 81 S HA 0.917 5.388 4.470 0.000 0.000 0.304 81 S C -0.107 174.455 174.600 -0.064 0.000 1.108 81 S CA -0.023 58.121 58.200 -0.094 0.000 0.944 81 S CB 1.832 64.999 63.200 -0.055 0.000 1.127 81 S HN 1.421 nan 8.310 nan 0.000 0.511 82 G N -0.346 108.431 108.800 -0.038 0.000 2.684 82 G HA2 0.612 4.572 3.960 0.000 0.000 0.290 82 G HA3 0.612 4.572 3.960 0.000 0.000 0.290 82 G C -2.061 172.840 174.900 0.002 0.000 1.425 82 G CA -0.475 44.616 45.100 -0.015 0.000 0.822 82 G HN 0.613 nan 8.290 nan 0.000 0.482 83 V N 1.375 121.297 119.914 0.013 0.000 2.483 83 V HA 0.405 4.525 4.120 0.000 0.000 0.297 83 V C 0.350 176.458 176.094 0.023 0.000 1.027 83 V CA -0.536 61.775 62.300 0.018 0.000 0.855 83 V CB 1.080 32.916 31.823 0.023 0.000 0.995 83 V HN 0.686 nan 8.190 nan 0.000 0.424 87 Q N 0.085 119.898 119.800 0.022 0.000 2.268 87 Q HA -0.169 4.171 4.340 0.000 0.000 0.210 87 Q C 1.543 177.529 176.000 -0.023 0.000 0.988 87 Q CA 1.463 57.265 55.803 -0.002 0.000 0.883 87 Q CB -0.183 28.557 28.738 0.003 0.000 0.911 87 Q HN 0.522 nan 8.270 nan 0.000 0.430 88 R N -1.197 119.311 120.500 0.013 0.000 2.193 88 R HA -0.092 4.248 4.340 0.000 0.000 0.229 88 R C 1.345 177.527 176.300 -0.197 0.000 1.110 88 R CA 0.815 56.899 56.100 -0.027 0.000 0.988 88 R CB 0.031 30.407 30.300 0.128 0.000 0.871 88 R HN 0.422 nan 8.270 nan 0.000 0.458 89 G N -1.059 107.632 108.800 -0.182 0.000 2.154 89 G HA2 -0.244 3.717 3.960 0.000 0.000 0.186 89 G HA3 -0.244 3.717 3.960 0.000 0.000 0.186 89 G C -0.407 174.288 174.900 -0.342 0.000 1.000 89 G CA -0.661 44.263 45.100 -0.293 0.000 0.664 89 G HN 0.238 nan 8.290 nan 0.000 0.513 90 Y N 0.249 120.517 120.300 -0.054 0.000 2.335 90 Y HA 0.642 5.192 4.550 0.000 0.000 0.331 90 Y C 1.129 177.011 175.900 -0.031 0.000 1.094 90 Y CA -0.293 57.784 58.100 -0.038 0.000 1.253 90 Y CB 0.792 39.237 38.460 -0.024 0.000 1.203 90 Y HN 0.125 nan 8.280 nan 0.000 0.508 91 I N 4.844 125.478 120.570 0.107 0.000 2.509 91 I HA 0.369 4.539 4.170 0.000 0.000 0.293 91 I C -0.613 175.544 176.117 0.067 0.000 1.020 91 I CA -0.695 60.641 61.300 0.059 0.000 1.088 91 I CB 1.862 39.871 38.000 0.015 0.000 1.267 91 I HN 0.451 nan 8.210 nan 0.000 0.430 92 I N 4.389 124.990 120.570 0.052 0.000 2.392 92 I HA 0.428 4.598 4.170 0.000 0.000 0.295 92 I C 0.225 176.358 176.117 0.027 0.000 0.985 92 I CA 0.106 61.432 61.300 0.044 0.000 1.221 92 I CB 1.990 40.019 38.000 0.047 0.000 1.366 92 I HN 0.600 nan 8.210 nan 0.000 0.467 93 T N 4.326 118.891 114.554 0.019 0.000 2.647 93 T HA 0.352 4.703 4.350 0.000 0.000 0.295 93 T C -0.983 173.717 174.700 0.001 0.000 1.126 93 T CA -0.699 61.399 62.100 -0.004 0.000 1.040 93 T CB 1.363 70.212 68.868 -0.032 0.000 1.472 93 T HN 0.612 nan 8.240 nan 0.000 0.500 94 N N 1.142 119.817 118.700 -0.040 0.000 2.473 94 N HA 0.291 5.031 4.740 0.000 0.000 0.291 94 N C 0.936 176.407 175.510 -0.064 0.000 1.083 94 N CA -0.547 52.497 53.050 -0.010 0.000 0.951 94 N CB 1.520 39.999 38.487 -0.013 0.000 1.164 94 N HN 0.538 nan 8.380 nan 0.000 0.480 95 K N 1.745 122.173 120.400 0.047 0.000 2.057 95 K HA -0.209 4.111 4.320 0.000 0.000 0.207 95 K C 1.893 178.506 176.600 0.022 0.000 1.049 95 K CA 1.378 57.688 56.287 0.037 0.000 0.931 95 K CB -0.077 32.466 32.500 0.072 0.000 0.714 95 K HN 0.686 nan 8.250 nan 0.000 0.440 96 H N -0.365 118.707 119.070 0.003 0.000 2.456 96 H HA -0.063 4.493 4.556 0.000 0.000 0.296 96 H C 1.895 177.214 175.328 -0.015 0.000 1.079 96 H CA 1.264 57.308 56.048 -0.006 0.000 1.322 96 H CB -0.740 29.016 29.762 -0.010 0.000 1.388 96 H HN 0.050 nan 8.280 nan 0.000 0.538 97 V N 2.169 121.713 119.914 -0.617 0.000 2.343 97 V HA -0.230 3.890 4.120 0.000 0.000 0.247 97 V C 2.452 178.445 176.094 -0.168 0.000 1.051 97 V CA 2.070 64.126 62.300 -0.407 0.000 1.036 97 V CB -0.553 31.041 31.823 -0.382 0.000 0.654 97 V HN 0.552 nan 8.190 nan 0.000 0.451 98 I N -2.569 117.931 120.570 -0.116 0.000 3.904 98 I HA 0.295 4.465 4.170 0.000 0.000 0.333 98 I C 0.517 176.623 176.117 -0.019 0.000 1.361 98 I CA -0.429 60.842 61.300 -0.049 0.000 1.116 98 I CB -0.816 37.165 38.000 -0.032 0.000 1.028 98 I HN 0.016 nan 8.210 nan 0.000 0.398 99 N N 2.983 121.675 118.700 -0.013 0.000 2.492 99 N HA -0.032 4.708 4.740 0.000 0.000 0.262 99 N C 0.073 175.589 175.510 0.010 0.000 1.202 99 N CA 0.702 53.757 53.050 0.009 0.000 0.926 99 N CB 0.221 38.725 38.487 0.028 0.000 1.078 99 N HN 0.281 nan 8.380 nan 0.000 0.454 100 D N -1.279 119.128 120.400 0.012 0.000 2.945 100 D HA -0.187 4.453 4.640 0.000 0.000 0.225 100 D C -0.346 175.961 176.300 0.013 0.000 1.158 100 D CA 0.660 54.668 54.000 0.013 0.000 0.805 100 D CB -1.133 39.675 40.800 0.014 0.000 1.098 100 D HN 0.590 nan 8.370 nan 0.000 0.426 101 A N 0.231 123.058 122.820 0.012 0.000 2.354 101 A HA 0.282 4.603 4.320 0.000 0.000 0.269 101 A C 1.127 178.721 177.584 0.017 0.000 1.109 101 A CA -0.214 51.832 52.037 0.015 0.000 0.800 101 A CB 0.769 19.778 19.000 0.016 0.000 1.045 101 A HN -0.020 nan 8.150 nan 0.000 0.489 102 D N -0.296 120.115 120.400 0.018 0.000 2.301 102 D HA 0.035 4.675 4.640 0.000 0.000 0.206 102 D C 0.367 176.678 176.300 0.019 0.000 0.979 102 D CA 1.085 55.095 54.000 0.017 0.000 0.874 102 D CB 0.499 41.307 40.800 0.015 0.000 0.968 102 D HN 0.685 nan 8.370 nan 0.000 0.510 103 Q N 0.580 120.394 119.800 0.025 0.000 2.313 103 Q HA 0.343 4.683 4.340 0.000 0.000 0.260 103 Q C -1.866 174.159 176.000 0.043 0.000 0.972 103 Q CA -0.380 55.441 55.803 0.030 0.000 0.886 103 Q CB 1.751 30.505 28.738 0.026 0.000 1.373 103 Q HN -0.057 nan 8.270 nan 0.000 0.416 104 I N 5.082 125.681 120.570 0.048 0.000 2.339 104 I HA 0.440 4.610 4.170 0.000 0.000 0.290 104 I C -0.321 175.848 176.117 0.088 0.000 0.994 104 I CA -0.665 60.672 61.300 0.062 0.000 1.191 104 I CB 1.338 39.364 38.000 0.043 0.000 1.343 104 I HN 0.523 nan 8.210 nan 0.000 0.458 105 I N 6.544 127.195 120.570 0.136 0.000 2.441 105 I HA 0.441 4.612 4.170 0.000 0.000 0.295 105 I C -0.563 175.694 176.117 0.235 0.000 0.994 105 I CA -0.895 60.508 61.300 0.172 0.000 1.144 105 I CB 2.250 40.335 38.000 0.142 0.000 1.314 105 I HN 0.195 nan 8.210 nan 0.000 0.445 106 V N 5.225 125.267 119.914 0.212 0.000 2.448 106 V HA 0.677 4.797 4.120 0.000 0.000 0.295 106 V C -0.097 176.139 176.094 0.237 0.000 1.025 106 V CA -0.460 61.965 62.300 0.208 0.000 0.859 106 V CB 1.701 33.629 31.823 0.174 0.000 0.988 106 V HN 0.826 nan 8.190 nan 0.000 0.431 107 A N 5.796 128.751 122.820 0.225 0.000 2.330 107 A HA 0.883 5.203 4.320 0.000 0.000 0.313 107 A C -1.107 176.564 177.584 0.144 0.000 1.124 107 A CA -0.454 51.694 52.037 0.186 0.000 0.774 107 A CB 0.928 20.082 19.000 0.257 0.000 1.198 107 A HN 0.638 nan 8.150 nan 0.000 0.465 108 L N 1.318 122.618 121.223 0.129 0.000 2.399 108 L HA 0.359 4.699 4.340 0.000 0.000 0.265 108 L C 1.491 178.405 176.870 0.074 0.000 1.089 108 L CA -0.092 54.814 54.840 0.110 0.000 0.802 108 L CB 0.713 42.858 42.059 0.144 0.000 1.180 108 L HN 0.714 nan 8.230 nan 0.000 0.454 109 Q N 0.788 120.624 119.800 0.061 0.000 2.364 109 Q HA -0.151 4.189 4.340 0.000 0.000 0.209 109 Q C 0.762 176.785 176.000 0.039 0.000 0.977 109 Q CA 1.007 56.838 55.803 0.047 0.000 0.885 109 Q CB -0.402 28.359 28.738 0.039 0.000 0.941 109 Q HN 0.812 nan 8.270 nan 0.000 0.464 110 D N -1.630 118.796 120.400 0.043 0.000 2.328 110 D HA 0.149 4.789 4.640 0.000 0.000 0.226 110 D C 1.084 177.395 176.300 0.018 0.000 1.066 110 D CA 0.684 54.703 54.000 0.032 0.000 0.861 110 D CB 0.080 40.903 40.800 0.039 0.000 0.912 110 D HN 0.192 nan 8.370 nan 0.000 0.521 111 G N -0.049 108.759 108.800 0.014 0.000 2.213 111 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 111 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 111 G C 0.344 175.211 174.900 -0.054 0.000 0.991 111 G CA -0.257 44.835 45.100 -0.013 0.000 0.629 111 G HN 0.420 nan 8.290 nan 0.000 0.517 112 R N 0.080 120.545 120.500 -0.057 0.000 2.438 112 R HA 0.523 4.864 4.340 0.000 0.000 0.287 112 R C -0.372 175.763 176.300 -0.275 0.000 1.077 112 R CA -0.023 55.958 56.100 -0.199 0.000 1.034 112 R CB 1.487 31.712 30.300 -0.125 0.000 0.993 112 R HN 0.118 nan 8.270 nan 0.000 0.459 113 V N 4.635 124.247 119.914 -0.503 0.000 2.588 113 V HA 0.505 4.625 4.120 0.000 0.000 0.304 113 V C -0.843 174.902 176.094 -0.583 0.000 1.042 113 V CA -0.703 61.389 62.300 -0.347 0.000 0.877 113 V CB 1.426 33.142 31.823 -0.177 0.000 0.996 113 V HN 0.550 nan 8.190 nan 0.000 0.425 114 F N 1.046 121.006 119.950 0.016 0.000 2.588 114 F HA 0.526 5.054 4.527 0.000 0.000 0.314 114 F C 0.180 175.987 175.800 0.011 0.000 1.069 114 F CA -0.789 57.214 58.000 0.006 0.000 0.931 114 F CB 1.827 40.825 39.000 -0.003 0.000 1.260 114 F HN 0.455 nan 8.300 nan 0.000 0.465 115 E N 1.541 121.868 120.200 0.211 0.000 2.200 115 E HA 0.640 4.990 4.350 0.000 0.000 0.283 115 E C -1.081 175.585 176.600 0.109 0.000 1.015 115 E CA -0.514 55.958 56.400 0.120 0.000 0.819 115 E CB 1.189 30.934 29.700 0.075 0.000 1.081 115 E HN 0.734 nan 8.360 nan 0.000 0.397 116 A N 4.839 127.707 122.820 0.080 0.000 2.306 116 A HA 0.575 4.895 4.320 0.000 0.000 0.330 116 A C -0.823 176.773 177.584 0.021 0.000 1.146 116 A CA -0.668 51.391 52.037 0.036 0.000 0.827 116 A CB 0.730 19.751 19.000 0.034 0.000 1.178 116 A HN 0.691 nan 8.150 nan 0.000 0.490 117 L N 2.162 123.384 121.223 -0.000 0.000 2.322 117 L HA 0.349 4.689 4.340 0.000 0.000 0.281 117 L C -0.234 176.646 176.870 0.016 0.000 1.014 117 L CA -0.793 54.051 54.840 0.007 0.000 0.815 117 L CB 1.639 43.697 42.059 -0.002 0.000 1.247 117 L HN 0.608 nan 8.230 nan 0.000 0.421 118 L N 4.340 125.577 121.223 0.023 0.000 2.418 118 L HA 0.125 4.465 4.340 0.000 0.000 0.274 118 L C 0.558 177.453 176.870 0.041 0.000 1.135 118 L CA 0.439 55.297 54.840 0.030 0.000 0.870 118 L CB 1.590 43.663 42.059 0.023 0.000 1.154 118 L HN 0.510 nan 8.230 nan 0.000 0.462 119 V N 4.886 124.837 119.914 0.062 0.000 3.506 119 V HA 0.359 4.479 4.120 0.000 0.000 0.263 119 V C 0.997 177.119 176.094 0.046 0.000 1.203 119 V CA 0.751 63.097 62.300 0.077 0.000 1.133 119 V CB -0.303 31.608 31.823 0.147 0.000 0.802 119 V HN 1.048 nan 8.190 nan 0.000 0.459 120 G N -0.120 108.701 108.800 0.036 0.000 2.347 120 G HA2 0.370 4.330 3.960 0.000 0.000 0.321 120 G HA3 0.370 4.330 3.960 0.000 0.000 0.321 120 G C -0.776 174.135 174.900 0.019 0.000 1.412 120 G CA -0.086 45.027 45.100 0.021 0.000 0.990 120 G HN 0.533 nan 8.290 nan 0.000 0.637 121 S N -1.099 114.610 115.700 0.014 0.000 2.661 121 S HA 0.825 5.295 4.470 0.000 0.000 0.285 121 S C -1.585 173.021 174.600 0.010 0.000 1.138 121 S CA -0.477 57.733 58.200 0.015 0.000 0.855 121 S CB 2.701 65.913 63.200 0.020 0.000 1.136 121 S HN 1.161 nan 8.310 nan 0.000 0.484 122 D N -0.364 120.043 120.400 0.012 0.000 2.402 122 D HA 0.495 5.135 4.640 0.000 0.000 0.252 122 D C 0.583 176.889 176.300 0.009 0.000 1.294 122 D CA -0.428 53.574 54.000 0.003 0.000 0.948 122 D CB 1.386 42.182 40.800 -0.006 0.000 1.202 122 D HN 0.306 nan 8.370 nan 0.000 0.561 123 S N 2.550 118.256 115.700 0.009 0.000 2.387 123 S HA -0.161 4.309 4.470 0.000 0.000 0.230 123 S C 1.913 176.517 174.600 0.006 0.000 1.035 123 S CA 0.858 59.065 58.200 0.012 0.000 1.014 123 S CB -0.150 63.055 63.200 0.007 0.000 0.836 123 S HN 0.602 nan 8.310 nan 0.000 0.466 124 L N 0.890 122.107 121.223 -0.011 0.000 1.989 124 L HA -0.136 4.204 4.340 0.000 0.000 0.211 124 L C 2.770 179.620 176.870 -0.033 0.000 1.071 124 L CA 1.831 56.654 54.840 -0.028 0.000 0.749 124 L CB -1.328 40.704 42.059 -0.046 0.000 0.890 124 L HN 0.495 nan 8.230 nan 0.000 0.431 125 T N -5.486 109.051 114.554 -0.029 0.000 3.060 125 T HA 0.020 4.370 4.350 0.000 0.000 0.249 125 T C 0.791 175.518 174.700 0.044 0.000 1.079 125 T CA 0.421 62.506 62.100 -0.025 0.000 1.013 125 T CB 0.110 68.952 68.868 -0.043 0.000 0.975 125 T HN 0.312 nan 8.240 nan 0.000 0.518 126 D N -0.072 120.358 120.400 0.051 0.000 3.012 126 D HA -0.137 4.503 4.640 0.000 0.000 0.222 126 D C -0.498 175.862 176.300 0.100 0.000 1.167 126 D CA 0.419 54.473 54.000 0.090 0.000 0.854 126 D CB -1.863 39.011 40.800 0.123 0.000 1.107 126 D HN 0.575 nan 8.370 nan 0.000 0.421 127 L N -0.454 120.806 121.223 0.061 0.000 2.360 127 L HA 0.792 5.132 4.340 0.000 0.000 0.271 127 L C 0.690 177.582 176.870 0.036 0.000 1.057 127 L CA -0.235 54.636 54.840 0.052 0.000 0.803 127 L CB 1.570 43.651 42.059 0.036 0.000 1.207 127 L HN 0.156 nan 8.230 nan 0.000 0.445 128 A N 1.901 124.739 122.820 0.030 0.000 2.539 128 A HA 0.784 5.104 4.320 0.000 0.000 0.296 128 A C -1.303 176.299 177.584 0.030 0.000 1.073 128 A CA -0.471 51.580 52.037 0.024 0.000 0.700 128 A CB 1.938 20.947 19.000 0.015 0.000 1.296 128 A HN 0.331 nan 8.150 nan 0.000 0.405 129 V N 2.207 122.144 119.914 0.040 0.000 2.513 129 V HA 0.559 4.679 4.120 0.000 0.000 0.299 129 V C -0.268 175.876 176.094 0.083 0.000 1.035 129 V CA -0.326 62.015 62.300 0.069 0.000 0.889 129 V CB 1.296 33.163 31.823 0.074 0.000 0.988 129 V HN 0.770 nan 8.190 nan 0.000 0.440 130 L N 3.285 124.561 121.223 0.089 0.000 2.303 130 L HA 0.780 5.120 4.340 0.000 0.000 0.266 130 L C -0.623 176.266 176.870 0.032 0.000 1.011 130 L CA -1.042 53.830 54.840 0.053 0.000 0.818 130 L CB 2.189 44.260 42.059 0.020 0.000 1.326 130 L HN 0.495 nan 8.230 nan 0.000 0.435 131 K N 2.207 122.574 120.400 -0.056 0.000 2.507 131 K HA 0.644 4.964 4.320 0.000 0.000 0.251 131 K C -1.309 175.166 176.600 -0.208 0.000 0.943 131 K CA -0.345 55.802 56.287 -0.232 0.000 0.794 131 K CB 1.427 33.770 32.500 -0.262 0.000 1.188 131 K HN 0.551 nan 8.250 nan 0.000 0.428 132 I N 0.234 120.629 120.570 -0.291 0.000 2.693 132 I HA 0.627 4.798 4.170 0.000 0.000 0.303 132 I C -0.830 175.064 176.117 -0.372 0.000 1.025 132 I CA -0.931 60.181 61.300 -0.313 0.000 1.086 132 I CB 2.275 39.997 38.000 -0.463 0.000 1.268 132 I HN 0.341 nan 8.210 nan 0.000 0.440 133 N N 4.186 122.702 118.700 -0.307 0.000 2.558 133 N HA 0.575 5.315 4.740 0.000 0.000 0.242 133 N C -0.934 174.439 175.510 -0.229 0.000 0.979 133 N CA -0.273 52.642 53.050 -0.225 0.000 0.931 133 N CB 1.952 40.379 38.487 -0.100 0.000 1.122 133 N HN 0.844 nan 8.380 nan 0.000 0.508 134 A N 0.900 123.554 122.820 -0.277 0.000 2.337 134 A HA 0.516 4.836 4.320 0.000 0.000 0.329 134 A C 1.277 178.852 177.584 -0.015 0.000 1.146 134 A CA -0.538 51.414 52.037 -0.142 0.000 0.800 134 A CB 0.703 19.526 19.000 -0.296 0.000 1.220 134 A HN 0.561 nan 8.150 nan 0.000 0.472 135 T N 0.702 115.299 114.554 0.072 0.000 2.770 135 T HA 0.193 4.543 4.350 0.000 0.000 0.258 135 T C 1.195 175.917 174.700 0.037 0.000 1.039 135 T CA 0.975 63.103 62.100 0.047 0.000 1.143 135 T CB -0.683 68.221 68.868 0.060 0.000 0.866 135 T HN 1.029 nan 8.240 nan 0.000 0.428 136 G N 0.617 109.454 108.800 0.062 0.000 2.563 136 G HA2 0.515 4.475 3.960 0.000 0.000 0.283 136 G HA3 0.515 4.475 3.960 0.000 0.000 0.283 136 G C 0.325 175.244 174.900 0.031 0.000 1.309 136 G CA -0.495 44.633 45.100 0.047 0.000 1.022 136 G HN 0.603 nan 8.290 nan 0.000 0.501 137 G N -1.404 107.412 108.800 0.025 0.000 2.491 137 G HA2 0.439 4.399 3.960 0.000 0.000 0.242 137 G HA3 0.439 4.399 3.960 0.000 0.000 0.242 137 G C -0.360 174.551 174.900 0.018 0.000 1.266 137 G CA -0.408 44.700 45.100 0.014 0.000 0.844 137 G HN 0.474 nan 8.290 nan 0.000 0.571 138 L N 3.463 124.684 121.223 -0.002 0.000 2.329 138 L HA 0.394 4.734 4.340 0.000 0.000 0.279 138 L C -1.746 175.127 176.870 0.004 0.000 1.014 138 L CA -1.956 52.881 54.840 -0.005 0.000 0.814 138 L CB 2.517 44.545 42.059 -0.051 0.000 1.257 138 L HN 0.406 nan 8.230 nan 0.000 0.424 139 P HA 0.186 nan 4.420 nan 0.000 0.275 139 P C -0.869 176.436 177.300 0.009 0.000 1.227 139 P CA -0.227 62.882 63.100 0.015 0.000 0.781 139 P CB 1.264 32.978 31.700 0.023 0.000 0.906 140 T N -0.127 114.431 114.554 0.006 0.000 2.924 140 T HA 0.488 4.838 4.350 0.000 0.000 0.291 140 T C 0.030 174.729 174.700 -0.001 0.000 1.045 140 T CA -0.969 61.134 62.100 0.004 0.000 1.015 140 T CB 1.119 69.990 68.868 0.006 0.000 1.103 140 T HN 0.218 nan 8.240 nan 0.000 0.496 141 I N 2.608 123.176 120.570 -0.004 0.000 2.496 141 I HA 0.354 4.524 4.170 0.000 0.000 0.285 141 I C -2.329 173.768 176.117 -0.034 0.000 1.080 141 I CA -2.190 59.099 61.300 -0.017 0.000 1.404 141 I CB 0.445 38.435 38.000 -0.017 0.000 1.403 141 I HN 0.495 nan 8.210 nan 0.000 0.539 142 P HA 0.253 nan 4.420 nan 0.000 0.267 142 P C -0.998 176.236 177.300 -0.111 0.000 1.209 142 P CA 0.345 63.407 63.100 -0.062 0.000 0.763 142 P CB 0.251 31.916 31.700 -0.058 0.000 0.816 143 I N 3.294 123.802 120.570 -0.104 0.000 2.466 143 I HA 0.292 4.462 4.170 0.000 0.000 0.289 143 I C 0.009 176.050 176.117 -0.126 0.000 1.026 143 I CA -0.617 60.586 61.300 -0.162 0.000 1.078 143 I CB 2.051 40.004 38.000 -0.078 0.000 1.249 143 I HN 0.217 nan 8.210 nan 0.000 0.429 144 N N 5.059 123.637 118.700 -0.202 0.000 2.776 144 N HA 0.346 5.086 4.740 0.000 0.000 0.245 144 N C 0.569 176.103 175.510 0.040 0.000 1.121 144 N CA -0.252 52.751 53.050 -0.079 0.000 0.852 144 N CB 1.674 40.111 38.487 -0.084 0.000 1.142 144 N HN 0.748 nan 8.380 nan 0.000 0.514 145 A N 3.080 125.982 122.820 0.137 0.000 2.084 145 A HA -0.136 4.184 4.320 0.000 0.000 0.221 145 A C 1.899 179.601 177.584 0.198 0.000 1.161 145 A CA 1.268 53.457 52.037 0.254 0.000 0.653 145 A CB -0.080 19.007 19.000 0.144 0.000 0.802 145 A HN 0.672 nan 8.150 nan 0.000 0.457 146 R N -1.568 119.006 120.500 0.124 0.000 2.300 146 R HA 0.093 4.433 4.340 0.000 0.000 0.199 146 R C 0.547 176.903 176.300 0.094 0.000 0.920 146 R CA -0.188 55.966 56.100 0.089 0.000 1.046 146 R CB 0.068 30.401 30.300 0.054 0.000 0.984 146 R HN 0.304 nan 8.270 nan 0.000 0.493 147 R N 1.159 121.731 120.500 0.120 0.000 2.442 147 R HA 0.100 4.440 4.340 0.000 0.000 0.291 147 R C -0.922 175.443 176.300 0.108 0.000 1.069 147 R CA 0.178 56.329 56.100 0.086 0.000 1.022 147 R CB 0.758 31.075 30.300 0.028 0.000 0.976 147 R HN -0.202 nan 8.270 nan 0.000 0.443 148 V N 8.580 128.486 119.914 -0.013 0.000 2.334 148 V HA 0.349 4.469 4.120 0.000 0.000 0.281 148 V C -2.064 173.766 176.094 -0.440 0.000 1.016 148 V CA -2.039 60.170 62.300 -0.151 0.000 0.832 148 V CB 1.481 33.218 31.823 -0.143 0.000 0.999 148 V HN 0.839 nan 8.190 nan 0.000 0.439 149 P HA 0.164 nan 4.420 nan 0.000 0.265 149 P C -0.633 176.433 177.300 -0.389 0.000 1.193 149 P CA 0.363 63.337 63.100 -0.211 0.000 0.765 149 P CB 0.255 31.941 31.700 -0.023 0.000 0.823 150 H N 1.663 120.758 119.070 0.042 0.000 2.690 150 H HA 0.362 4.918 4.556 0.000 0.000 0.368 150 H C 0.387 175.730 175.328 0.025 0.000 1.150 150 H CA -0.811 55.255 56.048 0.031 0.000 1.174 150 H CB 1.153 30.930 29.762 0.025 0.000 1.684 150 H HN 0.288 nan 8.280 nan 0.000 0.538 151 I N 1.356 122.019 120.570 0.155 0.000 2.668 151 I HA 0.049 4.219 4.170 0.000 0.000 0.285 151 I C 1.332 177.496 176.117 0.077 0.000 1.168 151 I CA 1.384 62.737 61.300 0.088 0.000 1.424 151 I CB 0.363 38.404 38.000 0.069 0.000 1.377 151 I HN 1.018 nan 8.210 nan 0.000 0.560 152 G N 3.968 112.800 108.800 0.052 0.000 2.218 152 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 152 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 152 G C -0.030 174.893 174.900 0.039 0.000 0.994 152 G CA -0.541 44.583 45.100 0.040 0.000 0.637 152 G HN 0.574 nan 8.290 nan 0.000 0.505 153 D N 0.900 121.331 120.400 0.051 0.000 2.424 153 D HA 0.416 5.056 4.640 0.000 0.000 0.244 153 D C 0.896 177.189 176.300 -0.012 0.000 1.134 153 D CA 0.022 54.044 54.000 0.035 0.000 0.881 153 D CB 1.557 42.383 40.800 0.043 0.000 1.191 153 D HN 0.182 nan 8.370 nan 0.000 0.445 154 V N 3.160 123.048 119.914 -0.043 0.000 2.572 154 V HA 0.252 4.372 4.120 0.000 0.000 0.291 154 V C 0.525 176.519 176.094 -0.166 0.000 1.039 154 V CA -0.120 62.105 62.300 -0.125 0.000 1.055 154 V CB 0.958 32.659 31.823 -0.203 0.000 0.969 154 V HN 0.382 nan 8.190 nan 0.000 0.482 155 V N 3.834 123.647 119.914 -0.168 0.000 3.102 155 V HA 0.732 4.852 4.120 0.000 0.000 0.312 155 V C -0.892 175.107 176.094 -0.159 0.000 1.135 155 V CA -1.005 61.209 62.300 -0.143 0.000 1.022 155 V CB 2.259 34.038 31.823 -0.073 0.000 1.056 155 V HN 0.587 nan 8.190 nan 0.000 0.436 156 L N 2.053 123.203 121.223 -0.121 0.000 2.385 156 L HA 0.900 5.240 4.340 0.000 0.000 0.273 156 L C 0.085 176.929 176.870 -0.044 0.000 0.990 156 L CA -0.834 53.954 54.840 -0.087 0.000 0.821 156 L CB 1.985 43.995 42.059 -0.082 0.000 1.279 156 L HN 0.991 nan 8.230 nan 0.000 0.412 157 A N 4.564 127.369 122.820 -0.025 0.000 2.305 157 A HA 0.855 5.175 4.320 0.000 0.000 0.322 157 A C -0.612 176.972 177.584 -0.000 0.000 1.187 157 A CA -0.394 51.638 52.037 -0.008 0.000 0.825 157 A CB 0.624 19.622 19.000 -0.003 0.000 1.164 157 A HN 0.667 nan 8.150 nan 0.000 0.498 158 I N 2.299 122.870 120.570 0.003 0.000 2.439 158 I HA 0.648 4.819 4.170 0.000 0.000 0.285 158 I C 0.553 176.672 176.117 0.005 0.000 1.021 158 I CA -0.172 61.132 61.300 0.006 0.000 1.091 158 I CB 2.024 40.027 38.000 0.005 0.000 1.242 158 I HN 0.838 nan 8.210 nan 0.000 0.439 159 G N 3.925 112.728 108.800 0.005 0.000 2.570 159 G HA2 0.210 4.170 3.960 0.000 0.000 0.310 159 G HA3 0.210 4.170 3.960 0.000 0.000 0.310 159 G C -1.653 173.243 174.900 -0.007 0.000 1.266 159 G CA -0.425 44.671 45.100 -0.007 0.000 0.825 159 G HN 0.427 nan 8.290 nan 0.000 0.483 160 N N 1.657 120.341 118.700 -0.027 0.000 2.813 160 N HA 0.407 5.147 4.740 0.000 0.000 0.282 160 N C -2.599 172.896 175.510 -0.024 0.000 1.748 160 N CA -1.681 51.357 53.050 -0.021 0.000 0.860 160 N CB 1.414 39.867 38.487 -0.056 0.000 1.204 160 N HN 0.218 nan 8.380 nan 0.000 0.490 161 P HA 0.008 nan 4.420 nan 0.000 0.267 161 P C -0.423 176.919 177.300 0.071 0.000 1.205 161 P CA 0.362 63.442 63.100 -0.033 0.000 0.765 161 P CB 0.223 31.966 31.700 0.072 0.000 0.828 162 Y N 0.722 121.055 120.300 0.055 0.000 4.236 162 Y HA -0.317 4.234 4.550 0.000 0.000 0.220 162 Y C 1.236 177.169 175.900 0.054 0.000 1.115 162 Y CA 1.194 59.328 58.100 0.056 0.000 1.811 162 Y CB -2.929 35.554 38.460 0.037 0.000 1.581 162 Y HN 0.514 nan 8.280 nan 0.000 0.643 163 N N -0.454 118.312 118.700 0.111 0.000 2.735 163 N HA -0.230 4.510 4.740 0.000 0.000 0.248 163 N C 0.242 175.828 175.510 0.127 0.000 1.083 163 N CA 1.236 54.355 53.050 0.114 0.000 0.703 163 N CB -1.097 37.480 38.487 0.150 0.000 1.005 163 N HN 0.700 nan 8.380 nan 0.000 0.550 164 L N -1.185 120.112 121.223 0.123 0.000 2.509 164 L HA 0.328 4.668 4.340 0.000 0.000 0.222 164 L C 1.478 178.395 176.870 0.079 0.000 1.123 164 L CA 0.561 55.462 54.840 0.101 0.000 0.856 164 L CB -0.331 41.791 42.059 0.105 0.000 0.985 164 L HN 0.546 nan 8.230 nan 0.000 0.456 165 G N -0.065 108.781 108.800 0.077 0.000 2.459 165 G HA2 -0.169 3.791 3.960 0.000 0.000 0.685 165 G HA3 -0.169 3.791 3.960 0.000 0.000 0.685 165 G C -0.804 174.126 174.900 0.050 0.000 1.303 165 G CA -0.835 44.304 45.100 0.065 0.000 0.907 165 G HN 0.035 nan 8.290 nan 0.000 0.632 166 Q N -0.125 119.700 119.800 0.042 0.000 2.308 166 Q HA 0.389 4.729 4.340 0.000 0.000 0.313 166 Q C -0.185 175.836 176.000 0.034 0.000 1.075 166 Q CA 1.044 56.866 55.803 0.031 0.000 0.995 166 Q CB 0.142 28.898 28.738 0.029 0.000 1.107 166 Q HN 0.581 nan 8.270 nan 0.000 0.380 167 T N 5.254 119.827 114.554 0.031 0.000 2.861 167 T HA 0.536 4.886 4.350 0.000 0.000 0.287 167 T C -0.737 173.980 174.700 0.029 0.000 1.003 167 T CA -0.654 61.467 62.100 0.035 0.000 0.977 167 T CB 0.842 69.737 68.868 0.045 0.000 0.996 167 T HN 0.430 nan 8.240 nan 0.000 0.448 168 I N 3.709 124.297 120.570 0.031 0.000 2.404 168 I HA 0.528 4.698 4.170 0.000 0.000 0.293 168 I C 0.628 176.762 176.117 0.029 0.000 0.992 168 I CA -0.706 60.610 61.300 0.027 0.000 1.149 168 I CB 1.411 39.432 38.000 0.035 0.000 1.315 168 I HN 0.774 nan 8.210 nan 0.000 0.446 169 T N 2.719 117.284 114.554 0.018 0.000 2.906 169 T HA 0.586 4.936 4.350 0.000 0.000 0.295 169 T C -0.675 174.025 174.700 -0.001 0.000 1.075 169 T CA -0.809 61.301 62.100 0.017 0.000 1.005 169 T CB 3.028 71.904 68.868 0.014 0.000 1.136 169 T HN 0.553 nan 8.240 nan 0.000 0.498 170 Q N 0.446 120.248 119.800 0.002 0.000 2.377 170 Q HA 0.712 5.052 4.340 0.000 0.000 0.271 170 Q C -0.640 175.343 176.000 -0.029 0.000 1.077 170 Q CA -0.547 55.238 55.803 -0.029 0.000 0.820 170 Q CB 1.858 30.596 28.738 0.000 0.000 1.347 170 Q HN 1.215 nan 8.270 nan 0.000 0.444 171 G N 2.058 110.822 108.800 -0.058 0.000 2.578 171 G HA2 0.565 4.525 3.960 0.000 0.000 0.302 171 G HA3 0.565 4.525 3.960 0.000 0.000 0.302 171 G C -1.209 173.656 174.900 -0.057 0.000 1.243 171 G CA -0.193 44.881 45.100 -0.042 0.000 0.843 171 G HN 0.749 nan 8.290 nan 0.000 0.486 172 I N -2.415 118.131 120.570 -0.040 0.000 3.174 172 I HA 0.690 4.860 4.170 0.000 0.000 0.313 172 I C -0.900 175.203 176.117 -0.023 0.000 1.155 172 I CA -1.517 59.764 61.300 -0.032 0.000 0.977 172 I CB 2.327 40.320 38.000 -0.012 0.000 1.248 172 I HN 0.390 nan 8.210 nan 0.000 0.453 173 I N 2.388 122.954 120.570 -0.006 0.000 2.363 173 I HA 0.121 4.292 4.170 0.000 0.000 0.292 173 I C 0.907 177.030 176.117 0.011 0.000 1.075 173 I CA 0.208 61.512 61.300 0.006 0.000 1.333 173 I CB 1.423 39.438 38.000 0.025 0.000 1.415 173 I HN 0.654 nan 8.210 nan 0.000 0.502 174 S N 4.902 120.601 115.700 -0.002 0.000 2.470 174 S HA 0.265 4.735 4.470 0.000 0.000 0.225 174 S C 0.551 175.166 174.600 0.023 0.000 1.006 174 S CA 0.335 58.535 58.200 0.000 0.000 0.934 174 S CB 0.164 63.346 63.200 -0.029 0.000 0.778 174 S HN 0.811 nan 8.310 nan 0.000 0.517 175 A N 0.696 123.540 122.820 0.039 0.000 2.590 175 A HA 0.538 4.858 4.320 0.000 0.000 0.294 175 A C -0.660 176.971 177.584 0.078 0.000 1.046 175 A CA -0.697 51.377 52.037 0.062 0.000 0.684 175 A CB 0.518 19.562 19.000 0.074 0.000 1.279 175 A HN 0.167 nan 8.150 nan 0.000 0.415 176 T N -0.063 114.534 114.554 0.072 0.000 3.155 176 T HA 0.681 5.031 4.350 0.000 0.000 0.384 176 T C 0.608 175.345 174.700 0.060 0.000 1.351 176 T CA 0.503 62.643 62.100 0.067 0.000 1.198 176 T CB 0.050 68.945 68.868 0.044 0.000 1.106 176 T HN 2.697 nan 8.240 nan 0.000 0.564 177 G N 2.588 111.440 108.800 0.087 0.000 2.829 177 G HA2 0.030 3.990 3.960 0.000 0.000 0.628 177 G HA3 0.030 3.990 3.960 0.000 0.000 0.628 177 G C -1.050 173.888 174.900 0.063 0.000 1.412 177 G CA -1.187 43.952 45.100 0.065 0.000 0.864 177 G HN 0.824 nan 8.290 nan 0.000 0.544 178 R N -0.474 120.052 120.500 0.044 0.000 2.795 178 R HA 0.599 4.939 4.340 0.000 0.000 0.275 178 R C 1.057 177.366 176.300 0.015 0.000 0.981 178 R CA -1.049 55.072 56.100 0.036 0.000 0.917 178 R CB 1.392 31.717 30.300 0.042 0.000 1.202 178 R HN 0.373 nan 8.270 nan 0.000 0.469 179 I N 0.161 120.739 120.570 0.013 0.000 2.429 179 I HA 0.080 4.250 4.170 0.000 0.000 0.247 179 I C 1.395 177.512 176.117 0.001 0.000 1.099 179 I CA 1.133 62.435 61.300 0.004 0.000 1.422 179 I CB -0.542 37.461 38.000 0.006 0.000 1.112 179 I HN 0.626 nan 8.210 nan 0.000 0.430 180 G N 0.626 109.428 108.800 0.004 0.000 2.557 180 G HA2 0.540 4.500 3.960 0.000 0.000 0.302 180 G HA3 0.540 4.500 3.960 0.000 0.000 0.302 180 G C -0.336 174.563 174.900 -0.002 0.000 1.311 180 G CA -0.604 44.496 45.100 0.000 0.000 1.030 180 G HN 0.038 nan 8.290 nan 0.000 0.509 181 L N 0.794 122.014 121.223 -0.005 0.000 2.426 181 L HA 0.297 4.637 4.340 0.000 0.000 0.271 181 L C 0.245 177.110 176.870 -0.009 0.000 1.169 181 L CA -0.331 54.503 54.840 -0.009 0.000 0.836 181 L CB 0.685 42.738 42.059 -0.011 0.000 1.112 181 L HN 0.863 nan 8.230 nan 0.000 0.465 182 N N 1.021 119.712 118.700 -0.016 0.000 2.825 182 N HA 0.430 5.170 4.740 0.000 0.000 0.253 182 N C -2.488 172.990 175.510 -0.053 0.000 1.426 182 N CA -1.396 51.640 53.050 -0.024 0.000 0.851 182 N CB 1.052 39.531 38.487 -0.013 0.000 1.470 182 N HN 0.060 nan 8.380 nan 0.000 0.517 183 P HA -0.161 nan 4.420 nan 0.000 0.222 183 P C 0.878 178.064 177.300 -0.191 0.000 1.142 183 P CA 1.536 64.567 63.100 -0.116 0.000 0.788 183 P CB -0.058 31.568 31.700 -0.124 0.000 0.767 184 T N -5.608 108.812 114.554 -0.223 0.000 3.043 184 T HA 0.188 4.538 4.350 0.000 0.000 0.263 184 T C 1.731 176.376 174.700 -0.092 0.000 1.094 184 T CA 0.822 62.743 62.100 -0.298 0.000 1.127 184 T CB -0.849 67.770 68.868 -0.416 0.000 0.905 184 T HN 0.218 nan 8.240 nan 0.000 0.490 185 G N 1.012 109.782 108.800 -0.052 0.000 2.179 185 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 185 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 185 G C 0.179 175.078 174.900 -0.001 0.000 0.977 185 G CA 0.295 45.382 45.100 -0.022 0.000 0.641 185 G HN 0.773 nan 8.290 nan 0.000 0.533 186 R N -1.193 119.330 120.500 0.038 0.000 2.912 186 R HA 0.691 5.031 4.340 0.000 0.000 0.262 186 R C 0.605 176.898 176.300 -0.012 0.000 1.057 186 R CA -0.682 55.407 56.100 -0.018 0.000 0.981 186 R CB 0.822 31.049 30.300 -0.122 0.000 1.201 186 R HN 0.057 nan 8.270 nan 0.000 0.484 187 Q N 0.474 120.228 119.800 -0.076 0.000 2.189 187 Q HA 0.111 4.451 4.340 0.000 0.000 0.223 187 Q C -0.234 175.729 176.000 -0.062 0.000 0.828 187 Q CA 0.156 55.933 55.803 -0.043 0.000 0.967 187 Q CB 0.739 29.450 28.738 -0.046 0.000 1.139 187 Q HN 0.558 nan 8.270 nan 0.000 0.497 188 N N -0.843 117.764 118.700 -0.155 0.000 2.177 188 N HA 0.094 4.835 4.740 0.000 0.000 0.218 188 N C -0.343 175.094 175.510 -0.122 0.000 1.182 188 N CA -0.294 52.663 53.050 -0.156 0.000 0.882 188 N CB -0.108 38.249 38.487 -0.216 0.000 1.052 188 N HN -0.139 nan 8.380 nan 0.000 0.519 189 F N 1.193 121.142 119.950 -0.003 0.000 2.459 189 F HA 0.275 4.802 4.527 0.000 0.000 0.346 189 F C 1.046 176.907 175.800 0.103 0.000 1.128 189 F CA -0.501 57.530 58.000 0.051 0.000 1.268 189 F CB 0.611 39.638 39.000 0.044 0.000 1.161 189 F HN -0.086 nan 8.300 nan 0.000 0.583 190 L N 2.921 124.364 121.223 0.366 0.000 2.312 190 L HA 0.343 4.683 4.340 0.000 0.000 0.281 190 L C -0.164 176.849 176.870 0.238 0.000 1.070 190 L CA -0.444 54.532 54.840 0.226 0.000 0.805 190 L CB 1.422 43.578 42.059 0.162 0.000 1.174 190 L HN 0.589 nan 8.230 nan 0.000 0.434 191 Q N 1.809 121.687 119.800 0.131 0.000 2.306 191 Q HA 0.531 4.872 4.340 0.000 0.000 0.265 191 Q C -1.059 174.893 176.000 -0.079 0.000 1.022 191 Q CA -0.359 55.420 55.803 -0.039 0.000 0.853 191 Q CB 2.381 31.102 28.738 -0.028 0.000 1.327 191 Q HN 0.605 nan 8.270 nan 0.000 0.449 192 T N 0.255 114.707 114.554 -0.171 0.000 2.853 192 T HA 0.200 4.550 4.350 0.000 0.000 0.311 192 T C -1.035 173.589 174.700 -0.126 0.000 1.307 192 T CA -0.539 61.498 62.100 -0.105 0.000 1.019 192 T CB 1.080 69.909 68.868 -0.065 0.000 1.264 192 T HN 0.775 nan 8.240 nan 0.000 0.497 193 D N 1.186 121.539 120.400 -0.078 0.000 2.402 193 D HA 0.300 4.941 4.640 0.000 0.000 0.216 193 D C 0.678 176.950 176.300 -0.047 0.000 1.128 193 D CA -0.291 53.670 54.000 -0.065 0.000 0.833 193 D CB -0.068 40.706 40.800 -0.043 0.000 0.971 193 D HN 0.619 nan 8.370 nan 0.000 0.503 194 A N 0.471 123.263 122.820 -0.047 0.000 2.477 194 A HA 0.355 4.675 4.320 0.000 0.000 0.246 194 A C 0.569 178.138 177.584 -0.026 0.000 1.078 194 A CA -0.330 51.687 52.037 -0.033 0.000 0.770 194 A CB 0.237 19.216 19.000 -0.034 0.000 1.011 194 A HN 0.146 nan 8.150 nan 0.000 0.494 195 S N 2.110 117.803 115.700 -0.011 0.000 2.555 195 S HA 0.199 4.670 4.470 0.000 0.000 0.293 195 S C 0.083 174.688 174.600 0.008 0.000 1.248 195 S CA 0.179 58.378 58.200 -0.001 0.000 1.096 195 S CB -0.414 62.792 63.200 0.011 0.000 0.881 195 S HN 0.438 nan 8.310 nan 0.000 0.498 196 I N 4.638 125.213 120.570 0.007 0.000 2.404 196 I HA 0.461 4.631 4.170 0.000 0.000 0.293 196 I C 0.373 176.507 176.117 0.028 0.000 0.992 196 I CA -0.506 60.806 61.300 0.019 0.000 1.149 196 I CB 1.419 39.432 38.000 0.021 0.000 1.315 196 I HN 0.530 nan 8.210 nan 0.000 0.446 197 N N 3.290 122.002 118.700 0.021 0.000 2.761 197 N HA 0.343 5.083 4.740 0.000 0.000 0.283 197 N C -0.620 174.853 175.510 -0.062 0.000 1.377 197 N CA -0.749 52.290 53.050 -0.019 0.000 0.791 197 N CB 1.205 39.722 38.487 0.050 0.000 1.540 197 N HN 0.501 nan 8.380 nan 0.000 0.539 198 H N -0.286 118.569 119.070 -0.358 0.000 3.070 198 H HA 0.152 4.708 4.556 0.000 0.000 0.313 198 H C 1.069 176.161 175.328 -0.394 0.000 0.997 198 H CA 0.998 56.830 56.048 -0.360 0.000 1.438 198 H CB 0.377 29.877 29.762 -0.436 0.000 1.455 198 H HN 0.941 nan 8.280 nan 0.000 0.575 199 G N 3.123 111.863 108.800 -0.100 0.000 2.253 199 G HA2 -0.299 3.661 3.960 0.000 0.000 0.209 199 G HA3 -0.299 3.661 3.960 0.000 0.000 0.209 199 G C 0.989 175.844 174.900 -0.074 0.000 0.997 199 G CA 0.191 45.221 45.100 -0.116 0.000 0.640 199 G HN 0.600 nan 8.290 nan 0.000 0.496 200 N N 0.729 119.407 118.700 -0.037 0.000 2.409 200 N HA 0.214 4.954 4.740 0.000 0.000 0.179 200 N C 1.054 176.570 175.510 0.009 0.000 1.032 200 N CA 0.776 53.821 53.050 -0.008 0.000 0.898 200 N CB 0.103 38.597 38.487 0.012 0.000 0.971 200 N HN 0.325 nan 8.380 nan 0.000 0.441 201 S N -0.488 115.227 115.700 0.025 0.000 2.575 201 S HA 0.244 4.715 4.470 0.000 0.000 0.295 201 S C 1.339 175.942 174.600 0.006 0.000 1.267 201 S CA 0.799 59.034 58.200 0.059 0.000 1.074 201 S CB 0.284 63.552 63.200 0.113 0.000 0.829 201 S HN 0.610 nan 8.310 nan 0.000 0.497 202 G N 2.691 111.514 108.800 0.039 0.000 2.217 202 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 202 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 202 G C 0.477 175.386 174.900 0.015 0.000 0.990 202 G CA -0.011 45.099 45.100 0.016 0.000 0.627 202 G HN 1.104 nan 8.290 nan 0.000 0.522 203 G N 0.095 108.903 108.800 0.014 0.000 2.653 203 G HA2 0.694 4.654 3.960 0.000 0.000 0.265 203 G HA3 0.694 4.654 3.960 0.000 0.000 0.265 203 G C 0.387 175.301 174.900 0.025 0.000 1.237 203 G CA 0.535 45.641 45.100 0.011 0.000 0.946 203 G HN 1.552 nan 8.290 nan 0.000 0.522 204 A N -1.124 121.706 122.820 0.017 0.000 2.306 204 A HA 0.674 4.994 4.320 0.000 0.000 0.330 204 A C -0.936 176.655 177.584 0.012 0.000 1.146 204 A CA -0.476 51.571 52.037 0.017 0.000 0.827 204 A CB 1.506 20.509 19.000 0.004 0.000 1.178 204 A HN 0.745 nan 8.150 nan 0.000 0.490 205 L N 2.752 123.984 121.223 0.015 0.000 2.319 205 L HA 0.655 4.995 4.340 0.000 0.000 0.281 205 L C -0.361 176.498 176.870 -0.018 0.000 1.005 205 L CA -0.312 54.530 54.840 0.004 0.000 0.828 205 L CB 1.651 43.727 42.059 0.028 0.000 1.227 205 L HN 0.785 nan 8.230 nan 0.000 0.415 206 V N 2.022 121.911 119.914 -0.042 0.000 3.001 206 V HA 0.766 4.886 4.120 0.000 0.000 0.314 206 V C -0.373 175.674 176.094 -0.079 0.000 1.099 206 V CA -0.821 61.439 62.300 -0.066 0.000 0.989 206 V CB 1.826 33.612 31.823 -0.062 0.000 1.040 206 V HN 0.866 nan 8.190 nan 0.000 0.434 207 N N 1.193 119.843 118.700 -0.084 0.000 2.418 207 N HA 0.248 4.988 4.740 0.000 0.000 0.283 207 N C 1.215 176.671 175.510 -0.090 0.000 1.267 207 N CA 0.012 53.011 53.050 -0.085 0.000 0.975 207 N CB 0.357 38.808 38.487 -0.060 0.000 1.167 207 N HN 0.971 nan 8.380 nan 0.000 0.581 208 S N -1.181 114.465 115.700 -0.090 0.000 2.469 208 S HA -0.067 4.403 4.470 0.000 0.000 0.238 208 S C 1.323 175.943 174.600 0.033 0.000 0.998 208 S CA 0.521 58.699 58.200 -0.036 0.000 0.957 208 S CB -0.779 62.449 63.200 0.046 0.000 0.764 208 S HN 0.532 nan 8.310 nan 0.000 0.514 209 L N 0.601 121.826 121.223 0.003 0.000 2.592 209 L HA 0.384 4.724 4.340 0.000 0.000 0.227 209 L C 1.847 178.710 176.870 -0.012 0.000 1.127 209 L CA 0.261 55.105 54.840 0.006 0.000 0.884 209 L CB -0.641 41.416 42.059 -0.003 0.000 1.065 209 L HN 0.542 nan 8.230 nan 0.000 0.457 210 G N 0.335 109.120 108.800 -0.025 0.000 2.179 210 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 210 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 210 G C 0.091 174.951 174.900 -0.067 0.000 0.977 210 G CA -0.141 44.939 45.100 -0.034 0.000 0.641 210 G HN 0.467 nan 8.290 nan 0.000 0.533 211 E N -0.085 120.060 120.200 -0.092 0.000 2.338 211 E HA 0.519 4.869 4.350 0.000 0.000 0.272 211 E C 0.754 177.229 176.600 -0.210 0.000 1.029 211 E CA -0.759 55.546 56.400 -0.159 0.000 0.872 211 E CB 1.453 31.050 29.700 -0.172 0.000 1.015 211 E HN 0.275 nan 8.360 nan 0.000 0.417 215 I N 2.057 122.701 120.570 0.123 0.000 2.355 215 I HA 0.303 4.473 4.170 0.000 0.000 0.288 215 I C -0.301 175.888 176.117 0.120 0.000 0.999 215 I CA -1.370 59.991 61.300 0.103 0.000 1.163 215 I CB 0.890 38.949 38.000 0.098 0.000 1.316 215 I HN 0.322 nan 8.210 nan 0.000 0.454 216 N N 4.769 123.527 118.700 0.097 0.000 2.454 216 N HA 0.102 4.842 4.740 0.000 0.000 0.254 216 N C 0.684 176.274 175.510 0.133 0.000 1.228 216 N CA 0.225 53.339 53.050 0.105 0.000 0.900 216 N CB 1.124 39.652 38.487 0.069 0.000 1.089 216 N HN 0.664 nan 8.380 nan 0.000 0.449 217 T N -1.271 113.376 114.554 0.155 0.000 2.893 217 T HA 0.461 4.811 4.350 0.000 0.000 0.281 217 T C 0.957 175.742 174.700 0.142 0.000 1.027 217 T CA -0.846 61.353 62.100 0.165 0.000 0.953 217 T CB 0.355 69.306 68.868 0.138 0.000 1.434 217 T HN 0.251 nan 8.240 nan 0.000 0.597 218 L N 1.256 122.525 121.223 0.076 0.000 2.492 218 L HA 0.204 4.544 4.340 0.000 0.000 0.280 218 L C 0.615 177.551 176.870 0.110 0.000 1.240 218 L CA -0.273 54.589 54.840 0.037 0.000 0.831 218 L CB 0.555 42.503 42.059 -0.185 0.000 1.100 218 L HN 0.728 nan 8.230 nan 0.000 0.505 219 S N 1.825 117.612 115.700 0.145 0.000 2.523 219 S HA 0.160 4.630 4.470 0.000 0.000 0.275 219 S C -0.354 174.387 174.600 0.235 0.000 1.281 219 S CA -0.409 57.903 58.200 0.187 0.000 1.050 219 S CB 0.450 63.781 63.200 0.217 0.000 0.937 219 S HN 0.330 nan 8.310 nan 0.000 0.492 220 F N 4.288 124.291 119.950 0.088 0.000 2.462 220 F HA 0.279 4.806 4.527 0.000 0.000 0.354 220 F C 0.268 176.105 175.800 0.061 0.000 1.192 220 F CA -1.335 56.722 58.000 0.094 0.000 1.173 220 F CB -0.100 39.011 39.000 0.185 0.000 1.402 220 F HN 0.472 nan 8.300 nan 0.000 0.595 221 D N 4.983 125.288 120.400 -0.160 0.000 2.943 221 D HA 0.208 4.849 4.640 0.000 0.000 0.347 221 D C -0.871 175.275 176.300 -0.257 0.000 1.305 221 D CA 0.023 53.859 54.000 -0.272 0.000 0.870 221 D CB -0.018 40.724 40.800 -0.096 0.000 1.081 221 D HN 0.439 nan 8.370 nan 0.000 0.492 222 K N -0.533 119.615 120.400 -0.419 0.000 2.736 222 K HA 0.357 4.677 4.320 0.000 0.000 0.290 222 K C -1.039 175.504 176.600 -0.095 0.000 1.033 222 K CA -0.308 55.869 56.287 -0.184 0.000 0.852 222 K CB 0.793 33.271 32.500 -0.037 0.000 1.494 222 K HN -0.005 nan 8.250 nan 0.000 0.378 227 E N 0.515 120.701 120.200 -0.022 0.000 2.392 227 E HA 0.340 4.690 4.350 0.000 0.000 0.259 227 E C -0.244 176.301 176.600 -0.092 0.000 1.108 227 E CA 0.026 56.401 56.400 -0.041 0.000 0.916 227 E CB 1.597 31.285 29.700 -0.021 0.000 0.989 227 E HN 0.059 nan 8.360 nan 0.000 0.432 228 T N 2.404 116.901 114.554 -0.094 0.000 2.947 228 T HA 0.370 4.720 4.350 0.000 0.000 0.337 228 T C -2.434 172.177 174.700 -0.147 0.000 1.139 228 T CA -2.053 59.968 62.100 -0.132 0.000 0.992 228 T CB 0.134 68.948 68.868 -0.090 0.000 1.043 228 T HN 0.049 nan 8.240 nan 0.000 0.498 229 P HA 0.209 nan 4.420 nan 0.000 0.267 229 P C -0.611 176.615 177.300 -0.124 0.000 1.200 229 P CA -0.079 62.898 63.100 -0.205 0.000 0.772 229 P CB 0.455 31.876 31.700 -0.465 0.000 0.855 230 E N 1.137 121.301 120.200 -0.060 0.000 2.224 230 E HA 0.425 4.775 4.350 0.000 0.000 0.265 230 E C 0.128 176.712 176.600 -0.026 0.000 0.878 230 E CA -0.637 55.738 56.400 -0.042 0.000 0.759 230 E CB 0.905 30.586 29.700 -0.031 0.000 1.164 230 E HN 0.680 nan 8.360 nan 0.000 0.414 231 G N 4.640 113.421 108.800 -0.031 0.000 2.273 231 G HA2 -0.236 3.724 3.960 0.000 0.000 0.280 231 G HA3 -0.236 3.724 3.960 0.000 0.000 0.280 231 G C -0.117 174.748 174.900 -0.057 0.000 1.047 231 G CA 0.520 45.598 45.100 -0.037 0.000 0.869 231 G HN 0.498 nan 8.290 nan 0.000 0.502 232 I N 0.652 121.189 120.570 -0.055 0.000 2.476 232 I HA 0.593 4.764 4.170 0.000 0.000 0.281 232 I C 0.645 176.620 176.117 -0.236 0.000 1.040 232 I CA -0.316 60.909 61.300 -0.126 0.000 1.094 232 I CB 1.636 39.686 38.000 0.084 0.000 1.219 232 I HN 0.243 nan 8.210 nan 0.000 0.450 233 G N 4.882 113.397 108.800 -0.474 0.000 2.605 233 G HA2 0.818 4.778 3.960 0.000 0.000 0.296 233 G HA3 0.818 4.778 3.960 0.000 0.000 0.296 233 G C -1.514 172.914 174.900 -0.788 0.000 1.304 233 G CA -0.384 44.450 45.100 -0.443 0.000 0.941 233 G HN 0.254 nan 8.290 nan 0.000 0.475 234 F N -0.389 119.527 119.950 -0.058 0.000 2.593 234 F HA 0.839 5.367 4.527 0.000 0.000 0.320 234 F C 0.431 176.240 175.800 0.015 0.000 1.060 234 F CA -0.742 57.205 58.000 -0.090 0.000 0.940 234 F CB 2.741 41.513 39.000 -0.380 0.000 1.268 234 F HN 0.730 nan 8.300 nan 0.000 0.475 235 A N 1.547 124.558 122.820 0.318 0.000 2.549 235 A HA 0.761 5.081 4.320 0.000 0.000 0.297 235 A C -1.570 176.222 177.584 0.346 0.000 1.061 235 A CA -0.656 51.542 52.037 0.268 0.000 0.690 235 A CB 1.215 20.314 19.000 0.164 0.000 1.287 235 A HN 0.551 nan 8.150 nan 0.000 0.402 236 I N 3.053 123.781 120.570 0.264 0.000 2.416 236 I HA 0.258 4.428 4.170 0.000 0.000 0.288 236 I C -1.952 174.229 176.117 0.107 0.000 1.051 236 I CA -1.903 59.492 61.300 0.159 0.000 1.375 236 I CB 0.688 38.747 38.000 0.099 0.000 1.407 236 I HN 0.403 nan 8.210 nan 0.000 0.516 237 P HA -0.055 nan 4.420 nan 0.000 0.266 237 P C 0.818 178.121 177.300 0.005 0.000 1.195 237 P CA -0.005 63.108 63.100 0.022 0.000 0.768 237 P CB 0.292 31.946 31.700 -0.075 0.000 0.838 238 F N 2.854 122.802 119.950 -0.003 0.000 2.216 238 F HA -0.216 4.311 4.527 0.000 0.000 0.300 238 F C 1.909 177.699 175.800 -0.016 0.000 1.085 238 F CA 1.283 59.279 58.000 -0.007 0.000 1.326 238 F CB -1.365 37.631 39.000 -0.007 0.000 1.027 238 F HN 0.197 nan 8.300 nan 0.000 0.497 239 Q N 1.128 120.386 119.800 -0.904 0.000 2.297 239 Q HA -0.100 4.241 4.340 0.000 0.000 0.204 239 Q C 2.040 177.887 176.000 -0.256 0.000 0.962 239 Q CA 1.370 56.810 55.803 -0.604 0.000 0.879 239 Q CB -0.991 27.323 28.738 -0.706 0.000 0.947 239 Q HN 0.602 nan 8.270 nan 0.000 0.462 240 L N 0.830 121.928 121.223 -0.208 0.000 2.162 240 L HA 0.223 4.563 4.340 0.000 0.000 0.205 240 L C 2.276 179.104 176.870 -0.070 0.000 1.086 240 L CA 1.614 56.376 54.840 -0.129 0.000 0.778 240 L CB -0.716 41.264 42.059 -0.132 0.000 0.928 240 L HN 0.134 nan 8.230 nan 0.000 0.446 241 A N -1.355 121.446 122.820 -0.031 0.000 1.930 241 A HA -0.144 4.176 4.320 0.000 0.000 0.217 241 A C 2.227 179.818 177.584 0.012 0.000 1.175 241 A CA 2.060 54.104 52.037 0.012 0.000 0.627 241 A CB -1.111 17.926 19.000 0.061 0.000 0.815 241 A HN 0.466 nan 8.150 nan 0.000 0.443 242 T N -0.350 114.217 114.554 0.023 0.000 2.652 242 T HA -0.166 4.184 4.350 0.000 0.000 0.267 242 T C 2.029 176.718 174.700 -0.019 0.000 1.039 242 T CA 1.755 63.868 62.100 0.023 0.000 1.153 242 T CB -0.193 68.703 68.868 0.047 0.000 0.863 242 T HN 0.567 nan 8.240 nan 0.000 0.428 243 K N 0.070 120.446 120.400 -0.040 0.000 2.009 243 K HA -0.098 4.223 4.320 0.000 0.000 0.210 243 K C 1.121 177.692 176.600 -0.049 0.000 1.049 243 K CA 0.902 57.158 56.287 -0.051 0.000 0.929 243 K CB -0.206 32.255 32.500 -0.065 0.000 0.714 243 K HN 0.156 nan 8.250 nan 0.000 0.440 247 K N 1.448 121.804 120.400 -0.072 0.000 2.025 247 K HA 0.049 4.369 4.320 0.000 0.000 0.207 247 K C 2.100 178.664 176.600 -0.060 0.000 1.049 247 K CA 0.993 57.244 56.287 -0.059 0.000 0.933 247 K CB -0.055 32.417 32.500 -0.047 0.000 0.714 247 K HN 0.042 nan 8.250 nan 0.000 0.438 248 L N 0.912 122.099 121.223 -0.060 0.000 2.042 248 L HA -0.207 4.133 4.340 0.000 0.000 0.210 248 L C 2.439 179.268 176.870 -0.069 0.000 1.076 248 L CA 1.234 56.044 54.840 -0.049 0.000 0.749 248 L CB -0.395 41.643 42.059 -0.035 0.000 0.893 248 L HN 0.269 nan 8.230 nan 0.000 0.432 249 I N -0.764 119.726 120.570 -0.133 0.000 2.179 249 I HA -0.296 3.874 4.170 0.000 0.000 0.242 249 I C 2.876 178.922 176.117 -0.118 0.000 1.088 249 I CA 1.156 62.337 61.300 -0.199 0.000 1.357 249 I CB -0.402 37.340 38.000 -0.432 0.000 1.051 249 I HN 0.266 nan 8.210 nan 0.000 0.409 250 R N 1.264 121.703 120.500 -0.102 0.000 2.082 250 R HA -0.175 4.165 4.340 0.000 0.000 0.234 250 R C 0.529 176.804 176.300 -0.040 0.000 1.136 250 R CA 1.832 57.893 56.100 -0.065 0.000 0.935 250 R CB -0.191 30.074 30.300 -0.058 0.000 0.842 250 R HN 0.288 nan 8.270 nan 0.000 0.430 251 D N 0.714 121.092 120.400 -0.037 0.000 3.038 251 D HA 0.146 4.786 4.640 0.000 0.000 0.243 251 D C 0.039 176.330 176.300 -0.015 0.000 1.245 251 D CA 0.306 54.292 54.000 -0.023 0.000 0.871 251 D CB 0.453 41.240 40.800 -0.023 0.000 1.089 251 D HN 0.373 nan 8.370 nan 0.000 0.464 252 G N 0.000 108.793 108.800 -0.011 0.000 5.446 252 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 252 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 252 G CA 0.000 45.102 45.100 0.004 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925