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 3k6a_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXSKAKIGIV TVSDRASAGI YEDISGKAII DTLNDYLTSE WEPIYQVIPD DATA SEQUENCE EQDVIETTLI KXADEQDCCL IVTTGGTGPA KRDVTPEATE AVCDRXXPGF DATA SEQUENCE GELXRAESLK FVPTAILSRQ TAGLRGDSLI VNLPGKPKSI RECLDAVFPA DATA SEQUENCE IPYCIDLXEG PYLECNEAVI KPFRPK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.639 177.584 0.092 0.000 1.274 0 A CA 0.000 52.089 52.037 0.086 0.000 0.836 0 A CB 0.000 19.045 19.000 0.075 0.000 0.831 3 K N 1.476 121.921 120.400 0.075 0.000 2.368 3 K HA 0.607 4.927 4.320 -0.000 0.000 0.282 3 K C 0.401 177.070 176.600 0.115 0.000 1.035 3 K CA 0.056 56.400 56.287 0.095 0.000 0.973 3 K CB 0.605 33.150 32.500 0.075 0.000 0.957 3 K HN 0.996 nan 8.250 nan 0.000 0.474 4 A N 4.840 127.756 122.820 0.159 0.000 2.440 4 A HA 0.201 4.521 4.320 -0.000 0.000 0.251 4 A C -0.702 177.016 177.584 0.223 0.000 1.089 4 A CA -0.091 52.054 52.037 0.181 0.000 0.779 4 A CB 0.284 19.406 19.000 0.203 0.000 1.022 4 A HN 0.768 nan 8.150 nan 0.000 0.492 5 K N 1.971 122.481 120.400 0.183 0.000 2.292 5 K HA 0.622 4.942 4.320 -0.000 0.000 0.257 5 K C -1.356 175.370 176.600 0.209 0.000 0.940 5 K CA -0.111 56.295 56.287 0.199 0.000 0.811 5 K CB 2.003 34.578 32.500 0.125 0.000 1.120 5 K HN 0.643 nan 8.250 nan 0.000 0.428 6 I N 1.853 122.603 120.570 0.301 0.000 2.418 6 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 6 I C 0.431 176.687 176.117 0.232 0.000 1.008 6 I CA -0.831 60.611 61.300 0.237 0.000 1.104 6 I CB 2.009 40.133 38.000 0.207 0.000 1.264 6 I HN 0.664 nan 8.210 nan 0.000 0.438 7 G N 6.809 115.698 108.800 0.148 0.000 2.415 7 G HA2 0.655 4.615 3.960 -0.000 0.000 0.269 7 G HA3 0.655 4.615 3.960 -0.000 0.000 0.269 7 G C -0.651 174.334 174.900 0.142 0.000 1.209 7 G CA -0.242 44.936 45.100 0.131 0.000 0.835 7 G HN 0.524 nan 8.290 nan 0.000 0.534 8 I N 1.665 122.337 120.570 0.171 0.000 2.468 8 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 8 I C -0.620 175.568 176.117 0.118 0.000 1.039 8 I CA -0.721 60.695 61.300 0.193 0.000 1.074 8 I CB 2.453 40.643 38.000 0.318 0.000 1.228 8 I HN 0.108 nan 8.210 nan 0.000 0.436 9 V N 4.738 124.687 119.914 0.059 0.000 2.378 9 V HA 0.396 4.516 4.120 -0.000 0.000 0.288 9 V C 0.063 176.159 176.094 0.004 0.000 1.016 9 V CA -0.440 61.849 62.300 -0.018 0.000 0.840 9 V CB 1.675 33.488 31.823 -0.016 0.000 0.994 9 V HN 0.675 nan 8.190 nan 0.000 0.431 10 T N 4.836 119.370 114.554 -0.034 0.000 2.744 10 T HA 0.471 4.821 4.350 -0.000 0.000 0.291 10 T C -0.145 174.552 174.700 -0.005 0.000 0.957 10 T CA -0.235 61.885 62.100 0.033 0.000 1.002 10 T CB 1.280 70.218 68.868 0.116 0.000 0.919 10 T HN 0.358 nan 8.240 nan 0.000 0.468 11 V N 3.731 123.647 119.914 0.004 0.000 2.347 11 V HA 0.674 4.794 4.120 -0.000 0.000 0.280 11 V C 0.130 176.203 176.094 -0.035 0.000 1.021 11 V CA -0.508 61.778 62.300 -0.022 0.000 0.847 11 V CB 1.211 33.024 31.823 -0.017 0.000 0.990 11 V HN 0.884 nan 8.190 nan 0.000 0.444 12 S N 2.336 117.987 115.700 -0.081 0.000 2.546 12 S HA 0.343 4.813 4.470 -0.000 0.000 0.272 12 S C 0.419 174.909 174.600 -0.184 0.000 1.140 12 S CA -0.545 57.559 58.200 -0.159 0.000 0.920 12 S CB 1.748 64.769 63.200 -0.298 0.000 1.083 12 S HN 0.912 nan 8.310 nan 0.000 0.476 13 D N 3.303 123.600 120.400 -0.171 0.000 2.392 13 D HA -0.035 4.605 4.640 -0.000 0.000 0.228 13 D C 0.941 177.127 176.300 -0.190 0.000 1.003 13 D CA 0.569 54.483 54.000 -0.143 0.000 0.917 13 D CB -0.054 40.688 40.800 -0.097 0.000 0.890 13 D HN 0.532 nan 8.370 nan 0.000 0.532 14 R N -0.575 119.722 120.500 -0.340 0.000 2.543 14 R HA 0.450 4.790 4.340 -0.000 0.000 0.323 14 R C 1.608 177.713 176.300 -0.325 0.000 1.002 14 R CA 0.339 56.214 56.100 -0.374 0.000 1.106 14 R CB 0.668 30.625 30.300 -0.570 0.000 1.280 14 R HN 0.155 nan 8.270 nan 0.000 0.549 15 A N 1.236 123.906 122.820 -0.249 0.000 1.972 15 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 15 A C 2.124 179.685 177.584 -0.038 0.000 1.169 15 A CA 2.028 53.998 52.037 -0.112 0.000 0.635 15 A CB -0.332 18.614 19.000 -0.090 0.000 0.810 15 A HN 0.367 nan 8.150 nan 0.000 0.446 16 S N -0.164 115.507 115.700 -0.049 0.000 2.447 16 S HA 0.278 4.747 4.470 -0.000 0.000 0.233 16 S C 0.990 175.594 174.600 0.006 0.000 1.006 16 S CA 0.546 58.734 58.200 -0.020 0.000 0.957 16 S CB -0.600 62.584 63.200 -0.026 0.000 0.773 16 S HN 1.005 nan 8.310 nan 0.000 0.507 17 A N 1.150 123.981 122.820 0.018 0.000 2.302 17 A HA 0.668 4.988 4.320 -0.000 0.000 0.295 17 A C 1.400 179.042 177.584 0.096 0.000 1.235 17 A CA -0.182 51.888 52.037 0.055 0.000 0.876 17 A CB 0.171 19.209 19.000 0.065 0.000 1.133 17 A HN 0.382 nan 8.150 nan 0.000 0.533 18 G N 2.200 111.043 108.800 0.071 0.000 2.462 18 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 18 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 18 G C 1.113 176.062 174.900 0.082 0.000 1.121 18 G CA 1.389 46.533 45.100 0.074 0.000 0.758 18 G HN 1.070 nan 8.290 nan 0.000 0.559 19 I N -2.883 117.736 120.570 0.082 0.000 3.564 19 I HA 0.315 4.485 4.170 -0.000 0.000 0.294 19 I C 0.819 176.995 176.117 0.098 0.000 1.289 19 I CA -0.806 60.535 61.300 0.069 0.000 1.325 19 I CB -0.196 37.835 38.000 0.051 0.000 1.039 19 I HN -0.025 nan 8.210 nan 0.000 0.474 20 Y N 3.646 123.957 120.300 0.019 0.000 2.569 20 Y HA 0.199 4.749 4.550 -0.000 0.000 0.332 20 Y C 0.423 176.341 175.900 0.030 0.000 1.120 20 Y CA -0.552 57.561 58.100 0.021 0.000 1.416 20 Y CB 0.314 38.787 38.460 0.022 0.000 1.210 20 Y HN 0.219 nan 8.280 nan 0.000 0.528 21 E N 4.780 124.619 120.200 -0.602 0.000 2.044 21 E HA 0.083 4.433 4.350 -0.000 0.000 0.282 21 E C -1.221 174.911 176.600 -0.779 0.000 1.031 21 E CA -0.340 55.759 56.400 -0.502 0.000 0.824 21 E CB 0.150 29.683 29.700 -0.279 0.000 1.076 21 E HN 0.550 nan 8.360 nan 0.000 0.395 22 D N 5.002 125.125 120.400 -0.461 0.000 2.551 22 D HA 0.008 4.648 4.640 -0.000 0.000 0.223 22 D C 1.159 177.392 176.300 -0.111 0.000 1.144 22 D CA -0.130 53.730 54.000 -0.232 0.000 1.025 22 D CB -0.299 40.566 40.800 0.109 0.000 1.085 22 D HN 0.678 nan 8.370 nan 0.000 0.506 23 I N -0.562 119.926 120.570 -0.137 0.000 2.394 23 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 23 I C 1.599 177.705 176.117 -0.018 0.000 1.136 23 I CA 0.513 61.770 61.300 -0.072 0.000 1.425 23 I CB -0.108 37.851 38.000 -0.068 0.000 1.079 23 I HN 0.009 nan 8.210 nan 0.000 0.425 24 S N 1.869 117.585 115.700 0.027 0.000 2.345 24 S HA -0.023 4.447 4.470 -0.000 0.000 0.220 24 S C 2.136 176.775 174.600 0.065 0.000 1.031 24 S CA 1.350 59.581 58.200 0.053 0.000 0.996 24 S CB -1.070 62.183 63.200 0.088 0.000 0.882 24 S HN 0.707 nan 8.310 nan 0.000 0.445 25 G N 2.105 110.978 108.800 0.122 0.000 2.440 25 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 25 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 25 G C 1.425 176.341 174.900 0.026 0.000 1.154 25 G CA 1.483 46.687 45.100 0.173 0.000 0.767 25 G HN 0.406 nan 8.290 nan 0.000 0.552 26 K N 1.321 121.701 120.400 -0.033 0.000 2.032 26 K HA 0.025 4.345 4.320 -0.000 0.000 0.209 26 K C 2.694 179.260 176.600 -0.056 0.000 1.048 26 K CA 1.769 58.008 56.287 -0.080 0.000 0.927 26 K CB -0.878 31.571 32.500 -0.085 0.000 0.712 26 K HN 0.199 nan 8.250 nan 0.000 0.441 27 A N 0.567 123.364 122.820 -0.039 0.000 1.908 27 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 27 A C 2.316 179.860 177.584 -0.066 0.000 1.181 27 A CA 1.840 53.847 52.037 -0.049 0.000 0.627 27 A CB -0.693 18.286 19.000 -0.035 0.000 0.818 27 A HN 0.369 nan 8.150 nan 0.000 0.445 28 I N -0.442 120.107 120.570 -0.035 0.000 2.142 28 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 28 I C 2.339 178.425 176.117 -0.051 0.000 1.078 28 I CA 1.506 62.779 61.300 -0.044 0.000 1.343 28 I CB -0.381 37.635 38.000 0.027 0.000 1.046 28 I HN 0.304 nan 8.210 nan 0.000 0.405 29 I N 0.639 121.213 120.570 0.006 0.000 2.163 29 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 29 I C 2.128 178.272 176.117 0.044 0.000 1.085 29 I CA 1.441 62.789 61.300 0.081 0.000 1.347 29 I CB -0.539 37.467 38.000 0.010 0.000 1.044 29 I HN 0.241 nan 8.210 nan 0.000 0.408 30 D N 0.436 120.815 120.400 -0.034 0.000 2.123 30 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 30 D C 2.237 178.461 176.300 -0.126 0.000 0.992 30 D CA 1.688 55.654 54.000 -0.055 0.000 0.833 30 D CB -0.482 40.279 40.800 -0.065 0.000 0.954 30 D HN 0.283 nan 8.370 nan 0.000 0.455 31 T N 1.216 115.632 114.554 -0.231 0.000 2.708 31 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 31 T C 2.229 176.494 174.700 -0.725 0.000 1.037 31 T CA 0.656 62.456 62.100 -0.500 0.000 1.146 31 T CB -0.334 68.190 68.868 -0.573 0.000 0.865 31 T HN 0.127 nan 8.240 nan 0.000 0.435 32 L N 1.122 122.026 121.223 -0.532 0.000 2.131 32 L HA -0.091 4.248 4.340 -0.000 0.000 0.210 32 L C 2.550 179.279 176.870 -0.235 0.000 1.092 32 L CA 0.832 55.330 54.840 -0.570 0.000 0.759 32 L CB -0.608 41.046 42.059 -0.675 0.000 0.903 32 L HN 0.217 nan 8.230 nan 0.000 0.435 33 N N 0.025 118.773 118.700 0.080 0.000 2.188 33 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 33 N C 1.402 176.964 175.510 0.086 0.000 1.018 33 N CA 1.274 54.458 53.050 0.224 0.000 0.858 33 N CB -0.256 38.348 38.487 0.195 0.000 0.989 33 N HN 0.333 nan 8.380 nan 0.000 0.426 34 D N -0.068 120.321 120.400 -0.017 0.000 2.144 34 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 34 D C 1.680 178.051 176.300 0.119 0.000 0.978 34 D CA 0.854 54.869 54.000 0.024 0.000 0.833 34 D CB -0.215 40.575 40.800 -0.016 0.000 0.961 34 D HN 0.285 nan 8.370 nan 0.000 0.470 35 Y N 0.506 120.706 120.300 -0.167 0.000 2.243 35 Y HA 0.134 4.683 4.550 -0.000 0.000 0.293 35 Y C 1.309 177.126 175.900 -0.139 0.000 1.124 35 Y CA 0.159 58.115 58.100 -0.240 0.000 1.159 35 Y CB -0.538 37.570 38.460 -0.587 0.000 1.008 35 Y HN -0.112 nan 8.280 nan 0.000 0.527 36 L N 0.590 121.840 121.223 0.045 0.000 2.289 36 L HA 0.234 4.574 4.340 -0.000 0.000 0.285 36 L C 1.229 178.185 176.870 0.144 0.000 1.049 36 L CA -0.037 54.836 54.840 0.055 0.000 0.804 36 L CB 1.594 43.584 42.059 -0.114 0.000 1.195 36 L HN 0.030 nan 8.230 nan 0.000 0.428 37 T N -3.347 111.287 114.554 0.134 0.000 2.990 37 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 37 T C 0.832 175.628 174.700 0.160 0.000 1.041 37 T CA 0.015 62.198 62.100 0.138 0.000 1.010 37 T CB 0.152 69.081 68.868 0.102 0.000 1.003 37 T HN 0.558 nan 8.240 nan 0.000 0.499 38 S N 1.416 117.222 115.700 0.177 0.000 2.614 38 S HA 0.308 4.778 4.470 -0.000 0.000 0.265 38 S C -0.158 174.598 174.600 0.259 0.000 1.303 38 S CA -0.902 57.411 58.200 0.189 0.000 1.000 38 S CB 0.633 63.940 63.200 0.179 0.000 0.935 38 S HN 0.429 nan 8.310 nan 0.000 0.551 39 E N 1.987 122.312 120.200 0.209 0.000 2.344 39 E HA 0.182 4.532 4.350 -0.000 0.000 0.270 39 E C -0.462 176.323 176.600 0.310 0.000 1.021 39 E CA -0.046 56.473 56.400 0.198 0.000 0.887 39 E CB 0.428 30.193 29.700 0.108 0.000 0.997 39 E HN 0.738 nan 8.360 nan 0.000 0.429 40 W N 1.745 123.073 121.300 0.047 0.000 3.075 40 W HA 0.500 5.160 4.660 -0.000 0.000 0.334 40 W C -1.312 175.230 176.519 0.037 0.000 1.243 40 W CA -0.909 56.466 57.345 0.050 0.000 1.170 40 W CB 0.734 30.232 29.460 0.064 0.000 1.452 40 W HN 0.344 nan 8.180 nan 0.000 0.572 41 E N 2.779 122.999 120.200 0.034 0.000 2.224 41 E HA 0.342 4.692 4.350 -0.000 0.000 0.265 41 E C -2.469 174.113 176.600 -0.030 0.000 0.878 41 E CA -2.002 54.279 56.400 -0.200 0.000 0.759 41 E CB 3.140 32.807 29.700 -0.055 0.000 1.164 41 E HN -0.038 nan 8.360 nan 0.000 0.414 42 P HA 0.231 nan 4.420 nan 0.000 0.280 42 P C -0.456 176.912 177.300 0.112 0.000 1.244 42 P CA -0.089 63.081 63.100 0.116 0.000 0.784 42 P CB 0.935 32.647 31.700 0.020 0.000 0.913 43 I N 4.256 124.934 120.570 0.179 0.000 2.354 43 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 43 I C -0.451 175.783 176.117 0.196 0.000 1.007 43 I CA -0.852 60.535 61.300 0.144 0.000 1.167 43 I CB 0.815 38.878 38.000 0.106 0.000 1.320 43 I HN 0.360 nan 8.210 nan 0.000 0.458 44 Y N 6.856 127.182 120.300 0.043 0.000 2.376 44 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 44 Y C -0.971 174.949 175.900 0.035 0.000 0.965 44 Y CA -0.456 57.672 58.100 0.045 0.000 1.078 44 Y CB 1.370 39.854 38.460 0.039 0.000 1.193 44 Y HN 0.452 nan 8.280 nan 0.000 0.452 45 Q N 5.101 124.547 119.800 -0.589 0.000 2.315 45 Q HA 0.476 4.816 4.340 -0.000 0.000 0.273 45 Q C -1.635 173.994 176.000 -0.618 0.000 1.053 45 Q CA -0.939 54.554 55.803 -0.516 0.000 0.817 45 Q CB 2.886 31.498 28.738 -0.210 0.000 1.326 45 Q HN 0.605 nan 8.270 nan 0.000 0.423 46 V N 4.378 124.010 119.914 -0.470 0.000 2.370 46 V HA 0.587 4.707 4.120 -0.000 0.000 0.283 46 V C 0.199 176.219 176.094 -0.124 0.000 1.023 46 V CA -0.548 61.614 62.300 -0.231 0.000 0.857 46 V CB 1.015 32.794 31.823 -0.074 0.000 0.985 46 V HN 0.663 nan 8.190 nan 0.000 0.443 47 I N 3.280 123.794 120.570 -0.093 0.000 2.934 47 I HA 0.784 4.953 4.170 -0.000 0.000 0.306 47 I C -2.770 173.308 176.117 -0.064 0.000 1.110 47 I CA -2.688 58.569 61.300 -0.071 0.000 1.019 47 I CB 2.867 40.826 38.000 -0.067 0.000 1.227 47 I HN 0.339 nan 8.210 nan 0.000 0.434 48 P HA 0.095 nan 4.420 nan 0.000 0.274 48 P C -0.906 176.363 177.300 -0.052 0.000 1.246 48 P CA -0.076 62.987 63.100 -0.062 0.000 0.795 48 P CB 0.460 32.129 31.700 -0.052 0.000 1.006 49 D N -0.380 119.989 120.400 -0.052 0.000 2.767 49 D HA 0.045 4.685 4.640 -0.000 0.000 0.231 49 D C -0.481 175.801 176.300 -0.031 0.000 1.105 49 D CA 0.018 53.995 54.000 -0.039 0.000 1.024 49 D CB -0.787 39.990 40.800 -0.039 0.000 1.123 49 D HN 0.313 nan 8.370 nan 0.000 0.470 50 E N 0.514 120.696 120.200 -0.029 0.000 2.155 50 E HA 0.089 4.439 4.350 -0.000 0.000 0.264 50 E C 0.635 177.222 176.600 -0.021 0.000 0.886 50 E CA -0.581 55.805 56.400 -0.023 0.000 0.752 50 E CB 2.198 31.884 29.700 -0.024 0.000 1.133 50 E HN 0.188 nan 8.360 nan 0.000 0.414 51 Q N 2.571 122.360 119.800 -0.017 0.000 2.096 51 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 51 Q C 0.739 176.730 176.000 -0.015 0.000 0.982 51 Q CA 1.808 57.602 55.803 -0.015 0.000 0.850 51 Q CB 0.222 28.953 28.738 -0.012 0.000 0.901 51 Q HN 0.526 nan 8.270 nan 0.000 0.422 52 D N -0.561 119.830 120.400 -0.014 0.000 2.123 52 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 52 D C 1.910 178.200 176.300 -0.015 0.000 0.992 52 D CA 1.255 55.246 54.000 -0.013 0.000 0.833 52 D CB -0.140 40.653 40.800 -0.012 0.000 0.954 52 D HN 0.140 nan 8.370 nan 0.000 0.455 53 V N 0.965 120.868 119.914 -0.018 0.000 2.343 53 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 53 V C 2.474 178.554 176.094 -0.023 0.000 1.051 53 V CA 1.107 63.394 62.300 -0.022 0.000 1.036 53 V CB -0.402 31.405 31.823 -0.026 0.000 0.654 53 V HN 0.190 nan 8.190 nan 0.000 0.451 54 I N -0.072 120.484 120.570 -0.023 0.000 2.179 54 I HA -0.244 3.925 4.170 -0.000 0.000 0.242 54 I C 2.564 178.669 176.117 -0.018 0.000 1.088 54 I CA 1.683 62.969 61.300 -0.022 0.000 1.357 54 I CB -0.495 37.493 38.000 -0.020 0.000 1.051 54 I HN 0.351 nan 8.210 nan 0.000 0.409 55 E N 0.454 120.644 120.200 -0.016 0.000 2.058 55 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 55 E C 2.193 178.785 176.600 -0.013 0.000 0.997 55 E CA 2.070 58.461 56.400 -0.014 0.000 0.801 55 E CB -0.238 29.454 29.700 -0.012 0.000 0.746 55 E HN 0.470 nan 8.360 nan 0.000 0.450 56 T N 0.544 115.090 114.554 -0.014 0.000 2.684 56 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 56 T C 2.034 176.726 174.700 -0.013 0.000 1.036 56 T CA 1.812 63.904 62.100 -0.013 0.000 1.148 56 T CB -0.489 68.371 68.868 -0.013 0.000 0.863 56 T HN 0.197 nan 8.240 nan 0.000 0.436 57 T N 2.493 117.037 114.554 -0.018 0.000 2.708 57 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 57 T C 2.018 176.711 174.700 -0.013 0.000 1.037 57 T CA 0.948 63.037 62.100 -0.019 0.000 1.146 57 T CB -0.518 68.333 68.868 -0.030 0.000 0.865 57 T HN 0.259 nan 8.240 nan 0.000 0.435 58 L N 0.168 121.383 121.223 -0.013 0.000 2.042 58 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 58 L C 2.474 179.340 176.870 -0.007 0.000 1.076 58 L CA 1.275 56.109 54.840 -0.010 0.000 0.749 58 L CB -0.626 41.425 42.059 -0.014 0.000 0.893 58 L HN 0.269 nan 8.230 nan 0.000 0.432 59 I N -0.527 120.039 120.570 -0.008 0.000 2.252 59 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 59 I C 1.783 177.899 176.117 -0.002 0.000 1.102 59 I CA 0.657 61.953 61.300 -0.006 0.000 1.385 59 I CB -0.175 37.821 38.000 -0.007 0.000 1.064 59 I HN 0.184 nan 8.210 nan 0.000 0.414 63 D N 0.339 120.742 120.400 0.004 0.000 2.301 63 D HA 0.137 4.777 4.640 -0.000 0.000 0.206 63 D C 1.521 177.825 176.300 0.007 0.000 0.979 63 D CA 1.231 55.234 54.000 0.004 0.000 0.874 63 D CB 0.290 41.091 40.800 0.001 0.000 0.968 63 D HN 0.708 nan 8.370 nan 0.000 0.510 64 E N -0.173 120.033 120.200 0.009 0.000 2.364 64 E HA 0.124 4.474 4.350 -0.000 0.000 0.203 64 E C 1.119 177.728 176.600 0.016 0.000 0.888 64 E CA 0.133 56.539 56.400 0.010 0.000 0.989 64 E CB 0.365 30.069 29.700 0.008 0.000 0.985 64 E HN 0.154 nan 8.360 nan 0.000 0.499 65 Q N 0.890 120.701 119.800 0.020 0.000 2.247 65 Q HA 0.030 4.369 4.340 -0.000 0.000 0.204 65 Q C -0.623 175.398 176.000 0.035 0.000 0.872 65 Q CA -0.002 55.818 55.803 0.028 0.000 0.951 65 Q CB 0.543 29.300 28.738 0.032 0.000 1.099 65 Q HN 0.068 nan 8.270 nan 0.000 0.501 66 D N -0.056 120.362 120.400 0.029 0.000 2.723 66 D HA -0.165 4.474 4.640 -0.000 0.000 0.236 66 D C -1.273 175.053 176.300 0.043 0.000 1.138 66 D CA 0.199 54.218 54.000 0.032 0.000 0.676 66 D CB -1.457 39.363 40.800 0.034 0.000 1.069 66 D HN 0.323 nan 8.370 nan 0.000 0.430 67 C N 1.039 120.364 119.300 0.043 0.000 2.555 67 C HA 0.301 4.761 4.460 -0.000 0.000 0.385 67 C C 2.631 177.643 174.990 0.036 0.000 1.296 67 C CA -0.266 58.785 59.018 0.055 0.000 1.757 67 C CB -1.033 26.742 27.740 0.058 0.000 2.445 67 C HN 0.718 nan 8.230 nan 0.000 0.571 68 C N 2.683 122.008 119.300 0.041 0.000 2.446 68 C HA 0.242 4.702 4.460 -0.000 0.000 0.279 68 C C 0.464 175.452 174.990 -0.004 0.000 1.366 68 C CA 0.230 59.257 59.018 0.015 0.000 1.763 68 C CB -1.354 26.397 27.740 0.019 0.000 1.929 68 C HN 0.765 nan 8.230 nan 0.000 0.509 69 L N 0.252 121.483 121.223 0.013 0.000 2.431 69 L HA 0.793 5.133 4.340 -0.000 0.000 0.266 69 L C -1.202 175.684 176.870 0.026 0.000 0.978 69 L CA -0.952 53.889 54.840 0.001 0.000 0.822 69 L CB 1.564 43.629 42.059 0.009 0.000 1.310 69 L HN 0.254 nan 8.230 nan 0.000 0.409 70 I N 5.413 125.986 120.570 0.005 0.000 2.499 70 I HA 0.574 4.743 4.170 -0.000 0.000 0.288 70 I C -0.730 175.396 176.117 0.014 0.000 1.048 70 I CA -0.990 60.324 61.300 0.024 0.000 1.062 70 I CB 2.146 40.152 38.000 0.010 0.000 1.238 70 I HN 0.478 nan 8.210 nan 0.000 0.426 71 V N 1.897 121.837 119.914 0.043 0.000 2.581 71 V HA 0.849 4.969 4.120 -0.000 0.000 0.303 71 V C 0.036 176.159 176.094 0.047 0.000 1.041 71 V CA -0.364 61.962 62.300 0.042 0.000 0.907 71 V CB 1.483 33.345 31.823 0.065 0.000 0.994 71 V HN 0.818 nan 8.190 nan 0.000 0.442 72 T N 0.073 114.648 114.554 0.035 0.000 2.932 72 T HA 0.760 5.109 4.350 -0.000 0.000 0.289 72 T C -0.216 174.512 174.700 0.046 0.000 1.039 72 T CA -0.346 61.775 62.100 0.035 0.000 1.024 72 T CB 1.789 70.666 68.868 0.016 0.000 1.090 72 T HN 1.249 nan 8.240 nan 0.000 0.496 73 T N 0.034 114.618 114.554 0.051 0.000 2.921 73 T HA 0.683 5.033 4.350 -0.000 0.000 0.297 73 T C -0.089 174.640 174.700 0.049 0.000 1.013 73 T CA 0.743 62.877 62.100 0.056 0.000 0.990 73 T CB 0.430 69.342 68.868 0.073 0.000 1.023 73 T HN 2.070 nan 8.240 nan 0.000 0.447 74 G N 1.773 110.598 108.800 0.041 0.000 2.617 74 G HA2 0.422 4.382 3.960 -0.000 0.000 0.686 74 G HA3 0.422 4.382 3.960 -0.000 0.000 0.686 74 G C 0.556 175.466 174.900 0.017 0.000 1.214 74 G CA 0.340 45.458 45.100 0.031 0.000 0.796 74 G HN 2.181 nan 8.290 nan 0.000 0.654 75 G N -0.743 108.063 108.800 0.010 0.000 2.225 75 G HA2 0.161 4.120 3.960 -0.000 0.000 0.264 75 G HA3 0.161 4.120 3.960 -0.000 0.000 0.264 75 G C 0.920 175.824 174.900 0.008 0.000 1.060 75 G CA 1.554 46.656 45.100 0.003 0.000 0.833 75 G HN 2.600 nan 8.290 nan 0.000 0.498 76 T N -3.008 111.555 114.554 0.015 0.000 3.091 76 T HA 0.587 4.937 4.350 -0.000 0.000 0.277 76 T C 1.286 175.997 174.700 0.019 0.000 0.996 76 T CA 0.932 63.042 62.100 0.018 0.000 0.897 76 T CB 1.173 70.056 68.868 0.025 0.000 1.109 76 T HN 1.286 nan 8.240 nan 0.000 0.534 77 G N 2.252 111.062 108.800 0.017 0.000 2.532 77 G HA2 0.535 4.494 3.960 -0.000 0.000 0.291 77 G HA3 0.535 4.494 3.960 -0.000 0.000 0.291 77 G C -1.495 173.412 174.900 0.012 0.000 1.349 77 G CA -1.469 43.640 45.100 0.016 0.000 1.038 77 G HN 0.061 nan 8.290 nan 0.000 0.518 78 P HA 0.133 nan 4.420 nan 0.000 0.236 78 P C 0.838 178.141 177.300 0.006 0.000 1.177 78 P CA 0.508 63.613 63.100 0.009 0.000 0.773 78 P CB 0.065 31.771 31.700 0.010 0.000 0.878 79 A N 1.050 123.873 122.820 0.005 0.000 2.531 79 A HA -0.011 4.309 4.320 -0.000 0.000 0.236 79 A C 1.758 179.342 177.584 -0.000 0.000 1.062 79 A CA 0.131 52.170 52.037 0.002 0.000 0.760 79 A CB 0.099 19.100 19.000 0.001 0.000 0.995 79 A HN -0.054 nan 8.150 nan 0.000 0.501 80 K N 0.895 121.294 120.400 -0.001 0.000 2.089 80 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 80 K C 1.771 178.367 176.600 -0.005 0.000 1.048 80 K CA 2.083 58.368 56.287 -0.003 0.000 0.926 80 K CB -0.049 32.449 32.500 -0.004 0.000 0.714 80 K HN 0.681 nan 8.250 nan 0.000 0.448 81 R N 0.880 121.376 120.500 -0.007 0.000 2.285 81 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 81 R C -0.300 175.994 176.300 -0.011 0.000 1.068 81 R CA 0.605 56.698 56.100 -0.012 0.000 1.004 81 R CB -0.402 29.889 30.300 -0.016 0.000 0.873 81 R HN 0.258 nan 8.270 nan 0.000 0.467 82 D N 0.948 121.344 120.400 -0.007 0.000 2.402 82 D HA 0.022 4.662 4.640 -0.000 0.000 0.235 82 D C 0.975 177.273 176.300 -0.003 0.000 1.226 82 D CA 0.112 54.110 54.000 -0.004 0.000 0.918 82 D CB 1.084 41.885 40.800 0.001 0.000 1.043 82 D HN -0.046 nan 8.370 nan 0.000 0.506 83 V N 0.007 119.917 119.914 -0.006 0.000 3.276 83 V HA 0.103 4.222 4.120 -0.000 0.000 0.319 83 V C 1.459 177.550 176.094 -0.006 0.000 1.427 83 V CA -0.200 62.096 62.300 -0.006 0.000 1.102 83 V CB 0.291 32.109 31.823 -0.009 0.000 1.020 83 V HN 0.204 nan 8.190 nan 0.000 0.456 84 T N 2.027 116.578 114.554 -0.004 0.000 2.746 84 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 84 T C -0.262 174.437 174.700 -0.003 0.000 1.039 84 T CA 2.448 64.546 62.100 -0.004 0.000 1.142 84 T CB -1.010 67.858 68.868 0.000 0.000 0.866 84 T HN 0.508 nan 8.240 nan 0.000 0.444 85 P HA -0.004 nan 4.420 nan 0.000 0.217 85 P C 1.247 178.546 177.300 -0.002 0.000 1.150 85 P CA 1.035 64.135 63.100 0.001 0.000 0.832 85 P CB -0.029 31.675 31.700 0.006 0.000 0.787 86 E N -0.065 120.134 120.200 -0.003 0.000 2.077 86 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 86 E C 2.155 178.751 176.600 -0.007 0.000 0.989 86 E CA 1.550 57.948 56.400 -0.004 0.000 0.800 86 E CB -1.173 28.524 29.700 -0.004 0.000 0.746 86 E HN 0.131 nan 8.360 nan 0.000 0.452 87 A N 0.349 123.164 122.820 -0.008 0.000 1.902 87 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 87 A C 2.348 179.924 177.584 -0.012 0.000 1.181 87 A CA 2.062 54.092 52.037 -0.011 0.000 0.623 87 A CB -0.985 18.008 19.000 -0.012 0.000 0.818 87 A HN 0.265 nan 8.150 nan 0.000 0.443 88 T N -0.077 114.469 114.554 -0.013 0.000 2.737 88 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 88 T C 1.769 176.458 174.700 -0.018 0.000 1.038 88 T CA 1.619 63.707 62.100 -0.019 0.000 1.144 88 T CB -0.274 68.582 68.868 -0.021 0.000 0.866 88 T HN 0.661 nan 8.240 nan 0.000 0.434 89 E N 1.150 121.342 120.200 -0.012 0.000 2.085 89 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 89 E C 2.519 179.113 176.600 -0.010 0.000 0.994 89 E CA 1.026 57.420 56.400 -0.010 0.000 0.801 89 E CB -0.239 29.458 29.700 -0.005 0.000 0.743 89 E HN 0.473 nan 8.360 nan 0.000 0.453 90 A N 1.009 123.824 122.820 -0.009 0.000 1.902 90 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 90 A C 2.511 180.089 177.584 -0.010 0.000 1.181 90 A CA 1.812 53.843 52.037 -0.009 0.000 0.623 90 A CB -0.740 18.255 19.000 -0.008 0.000 0.818 90 A HN 0.260 nan 8.150 nan 0.000 0.443 91 V N -3.316 116.590 119.914 -0.013 0.000 3.052 91 V HA 0.067 4.187 4.120 -0.000 0.000 0.254 91 V C 1.106 177.191 176.094 -0.016 0.000 1.100 91 V CA 0.115 62.407 62.300 -0.014 0.000 1.112 91 V CB -1.540 30.274 31.823 -0.015 0.000 0.738 91 V HN 0.433 nan 8.190 nan 0.000 0.469 92 C N 3.056 122.345 119.300 -0.019 0.000 2.536 92 C HA 0.389 4.849 4.460 -0.000 0.000 0.396 92 C C 1.662 176.642 174.990 -0.016 0.000 1.279 92 C CA 0.482 59.486 59.018 -0.023 0.000 2.148 92 C CB 0.564 28.286 27.740 -0.030 0.000 2.584 92 C HN 0.819 nan 8.230 nan 0.000 0.579 93 D N 0.661 121.051 120.400 -0.016 0.000 2.346 93 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 93 D C 0.767 177.062 176.300 -0.009 0.000 1.001 93 D CA 0.331 54.325 54.000 -0.011 0.000 0.871 93 D CB 0.249 41.044 40.800 -0.010 0.000 0.943 93 D HN 0.733 nan 8.370 nan 0.000 0.518 98 G N 0.291 109.157 108.800 0.110 0.000 2.432 98 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 98 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 98 G C 1.296 176.189 174.900 -0.013 0.000 1.135 98 G CA 0.893 46.002 45.100 0.016 0.000 0.767 98 G HN 0.236 nan 8.290 nan 0.000 0.550 99 F N 1.330 121.285 119.950 0.007 0.000 2.084 99 F HA 0.057 4.584 4.527 -0.000 0.000 0.296 99 F C 2.954 178.764 175.800 0.017 0.000 1.111 99 F CA 1.182 59.190 58.000 0.013 0.000 1.224 99 F CB -0.539 38.470 39.000 0.015 0.000 0.991 99 F HN 0.181 nan 8.300 nan 0.000 0.471 100 G N -0.456 108.473 108.800 0.215 0.000 2.440 100 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 100 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 100 G C 1.471 176.416 174.900 0.075 0.000 1.154 100 G CA 1.015 46.188 45.100 0.121 0.000 0.767 100 G HN 0.344 nan 8.290 nan 0.000 0.552 101 E N -0.455 119.777 120.200 0.054 0.000 2.038 101 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 101 E C 1.367 177.971 176.600 0.008 0.000 1.000 101 E CA 0.242 56.654 56.400 0.021 0.000 0.803 101 E CB -0.163 29.538 29.700 0.003 0.000 0.750 101 E HN 0.324 nan 8.360 nan 0.000 0.448 105 A N 1.709 124.533 122.820 0.006 0.000 1.877 105 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 105 A C 1.724 179.289 177.584 -0.031 0.000 1.186 105 A CA 1.506 53.531 52.037 -0.019 0.000 0.620 105 A CB -0.255 18.728 19.000 -0.029 0.000 0.822 105 A HN 0.185 nan 8.150 nan 0.000 0.443 106 E N -0.212 119.986 120.200 -0.002 0.000 2.077 106 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 106 E C 2.305 178.932 176.600 0.045 0.000 0.989 106 E CA 1.338 57.746 56.400 0.014 0.000 0.800 106 E CB -0.646 29.095 29.700 0.069 0.000 0.746 106 E HN 0.550 nan 8.360 nan 0.000 0.452 107 S N 0.455 116.209 115.700 0.090 0.000 2.383 107 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 107 S C 1.868 176.522 174.600 0.090 0.000 1.026 107 S CA 0.436 58.730 58.200 0.156 0.000 0.981 107 S CB -0.093 63.182 63.200 0.124 0.000 0.818 107 S HN 0.153 nan 8.310 nan 0.000 0.472 108 L N 1.558 122.785 121.223 0.006 0.000 2.456 108 L HA 0.144 4.483 4.340 -0.000 0.000 0.224 108 L C 1.929 178.731 176.870 -0.114 0.000 1.148 108 L CA 1.399 56.223 54.840 -0.026 0.000 0.825 108 L CB -0.391 41.653 42.059 -0.026 0.000 0.937 108 L HN 0.168 nan 8.230 nan 0.000 0.450 109 K N -1.415 118.827 120.400 -0.264 0.000 2.211 109 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 109 K C 1.260 177.485 176.600 -0.626 0.000 1.047 109 K CA 1.701 57.658 56.287 -0.550 0.000 0.935 109 K CB -0.075 31.880 32.500 -0.910 0.000 0.728 109 K HN 0.322 nan 8.250 nan 0.000 0.452 110 F N -1.048 118.907 119.950 0.008 0.000 2.592 110 F HA 0.113 4.640 4.527 -0.000 0.000 0.280 110 F C 0.497 176.303 175.800 0.008 0.000 1.083 110 F CA -0.622 57.383 58.000 0.008 0.000 1.365 110 F CB 0.501 39.507 39.000 0.010 0.000 1.100 110 F HN -0.280 nan 8.300 nan 0.000 0.633 111 V N -2.089 117.929 119.914 0.173 0.000 2.760 111 V HA 0.489 4.609 4.120 -0.000 0.000 0.309 111 V C -2.322 173.808 176.094 0.061 0.000 1.077 111 V CA -1.713 60.651 62.300 0.106 0.000 0.910 111 V CB 2.230 34.115 31.823 0.105 0.000 1.008 111 V HN -0.158 nan 8.190 nan 0.000 0.424 112 P HA -0.003 nan 4.420 nan 0.000 0.233 112 P C 1.151 178.467 177.300 0.027 0.000 1.167 112 P CA 1.348 64.463 63.100 0.025 0.000 0.770 112 P CB -0.045 31.666 31.700 0.019 0.000 0.837 113 T N -3.308 111.267 114.554 0.034 0.000 3.160 113 T HA 0.232 4.582 4.350 -0.000 0.000 0.257 113 T C 1.853 176.574 174.700 0.036 0.000 1.147 113 T CA 0.557 62.676 62.100 0.032 0.000 1.064 113 T CB -0.659 68.228 68.868 0.032 0.000 0.949 113 T HN -0.010 nan 8.240 nan 0.000 0.526 114 A N 2.795 125.641 122.820 0.042 0.000 1.986 114 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 114 A C 2.274 179.878 177.584 0.034 0.000 1.171 114 A CA 1.635 53.699 52.037 0.045 0.000 0.640 114 A CB -0.944 18.083 19.000 0.046 0.000 0.811 114 A HN 0.877 nan 8.150 nan 0.000 0.451 115 I N -3.061 117.524 120.570 0.025 0.000 3.001 115 I HA -0.044 4.126 4.170 -0.000 0.000 0.268 115 I C 1.483 177.613 176.117 0.021 0.000 1.267 115 I CA 0.859 62.172 61.300 0.020 0.000 1.472 115 I CB -0.264 37.745 38.000 0.014 0.000 1.089 115 I HN 0.191 nan 8.210 nan 0.000 0.468 116 L N 0.670 121.906 121.223 0.023 0.000 2.478 116 L HA 0.090 4.430 4.340 -0.000 0.000 0.223 116 L C 1.503 178.387 176.870 0.024 0.000 1.140 116 L CA 0.059 54.912 54.840 0.022 0.000 0.842 116 L CB -0.438 41.633 42.059 0.021 0.000 0.953 116 L HN 0.261 nan 8.230 nan 0.000 0.452 117 S N 0.608 116.326 115.700 0.029 0.000 2.531 117 S HA 0.142 4.612 4.470 -0.000 0.000 0.279 117 S C 1.021 175.639 174.600 0.030 0.000 1.305 117 S CA -0.332 57.888 58.200 0.033 0.000 1.058 117 S CB 0.520 63.745 63.200 0.042 0.000 0.899 117 S HN 0.282 nan 8.310 nan 0.000 0.493 118 R N 2.608 123.125 120.500 0.028 0.000 2.468 118 R HA 0.160 4.500 4.340 -0.000 0.000 0.280 118 R C 0.124 176.441 176.300 0.028 0.000 0.963 118 R CA -0.178 55.937 56.100 0.025 0.000 1.083 118 R CB 0.241 30.552 30.300 0.018 0.000 1.200 118 R HN 0.685 nan 8.270 nan 0.000 0.541 119 Q N 0.962 120.784 119.800 0.036 0.000 2.283 119 Q HA -0.037 4.303 4.340 -0.000 0.000 0.301 119 Q C 0.177 176.204 176.000 0.045 0.000 1.063 119 Q CA 0.987 56.815 55.803 0.041 0.000 0.952 119 Q CB 0.898 29.669 28.738 0.056 0.000 1.166 119 Q HN -0.022 nan 8.270 nan 0.000 0.381 120 T N 0.049 114.623 114.554 0.032 0.000 2.669 120 T HA 0.861 5.211 4.350 -0.000 0.000 0.283 120 T C -1.901 172.796 174.700 -0.005 0.000 1.019 120 T CA -0.114 62.005 62.100 0.030 0.000 1.039 120 T CB 1.610 70.490 68.868 0.020 0.000 1.374 120 T HN 0.670 nan 8.240 nan 0.000 0.523 121 A N -0.410 122.388 122.820 -0.036 0.000 2.589 121 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 121 A C -0.336 177.167 177.584 -0.135 0.000 1.062 121 A CA -0.021 51.917 52.037 -0.165 0.000 0.686 121 A CB 1.310 20.068 19.000 -0.403 0.000 1.282 121 A HN 1.381 nan 8.150 nan 0.000 0.404 122 G N -0.412 108.289 108.800 -0.164 0.000 2.645 122 G HA2 0.623 4.583 3.960 -0.000 0.000 0.292 122 G HA3 0.623 4.583 3.960 -0.000 0.000 0.292 122 G C -1.775 173.059 174.900 -0.110 0.000 1.415 122 G CA -0.677 44.362 45.100 -0.101 0.000 0.785 122 G HN 0.892 nan 8.290 nan 0.000 0.483 123 L N 0.279 121.461 121.223 -0.068 0.000 2.341 123 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 123 L C 0.153 176.999 176.870 -0.041 0.000 1.005 123 L CA -0.859 53.945 54.840 -0.059 0.000 0.818 123 L CB 2.229 44.262 42.059 -0.043 0.000 1.259 123 L HN 0.513 nan 8.230 nan 0.000 0.418 124 R N 2.201 122.678 120.500 -0.038 0.000 2.275 124 R HA 0.564 4.904 4.340 -0.000 0.000 0.326 124 R C 0.565 176.852 176.300 -0.022 0.000 0.973 124 R CA 0.515 56.600 56.100 -0.026 0.000 0.854 124 R CB 1.089 31.376 30.300 -0.023 0.000 1.156 124 R HN 0.872 nan 8.270 nan 0.000 0.487 125 G N 4.073 112.862 108.800 -0.018 0.000 2.591 125 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.298 125 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.298 125 G C 0.098 174.986 174.900 -0.020 0.000 1.195 125 G CA 0.613 45.704 45.100 -0.015 0.000 0.989 125 G HN 0.809 nan 8.290 nan 0.000 0.551 126 D N 0.528 120.917 120.400 -0.018 0.000 2.358 126 D HA 0.393 5.033 4.640 -0.000 0.000 0.224 126 D C 0.671 176.955 176.300 -0.026 0.000 1.123 126 D CA 0.620 54.606 54.000 -0.023 0.000 0.833 126 D CB 0.126 40.915 40.800 -0.017 0.000 0.946 126 D HN 0.385 nan 8.370 nan 0.000 0.505 127 S N 0.508 116.191 115.700 -0.028 0.000 2.437 127 S HA 0.413 4.883 4.470 -0.000 0.000 0.305 127 S C -0.496 174.071 174.600 -0.055 0.000 1.109 127 S CA -0.869 57.312 58.200 -0.032 0.000 1.099 127 S CB 1.463 64.651 63.200 -0.020 0.000 1.004 127 S HN 0.297 nan 8.310 nan 0.000 0.475 128 L N 5.202 126.381 121.223 -0.074 0.000 2.292 128 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 128 L C -1.068 175.724 176.870 -0.130 0.000 1.065 128 L CA 0.063 54.827 54.840 -0.127 0.000 0.806 128 L CB 0.205 42.168 42.059 -0.161 0.000 1.175 128 L HN 0.591 nan 8.230 nan 0.000 0.431 129 I N 5.993 126.469 120.570 -0.157 0.000 2.389 129 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 129 I C -0.974 175.031 176.117 -0.186 0.000 0.999 129 I CA -0.794 60.430 61.300 -0.127 0.000 1.129 129 I CB 1.779 39.731 38.000 -0.080 0.000 1.288 129 I HN 0.264 nan 8.210 nan 0.000 0.444 130 V N 5.321 125.147 119.914 -0.146 0.000 2.531 130 V HA 0.293 4.413 4.120 -0.000 0.000 0.301 130 V C -0.261 175.811 176.094 -0.037 0.000 1.034 130 V CA -0.832 61.379 62.300 -0.149 0.000 0.865 130 V CB 1.980 33.708 31.823 -0.158 0.000 0.995 130 V HN 0.704 nan 8.190 nan 0.000 0.424 131 N N 4.858 123.550 118.700 -0.013 0.000 2.430 131 N HA 0.577 5.317 4.740 -0.000 0.000 0.265 131 N C -0.822 174.718 175.510 0.050 0.000 1.100 131 N CA -0.461 52.601 53.050 0.020 0.000 0.961 131 N CB 1.109 39.608 38.487 0.019 0.000 1.075 131 N HN 0.510 nan 8.380 nan 0.000 0.478 132 L N 2.967 124.223 121.223 0.054 0.000 2.365 132 L HA 0.609 4.949 4.340 -0.000 0.000 0.267 132 L C -1.834 175.072 176.870 0.060 0.000 1.033 132 L CA -2.024 52.858 54.840 0.069 0.000 0.802 132 L CB 1.065 43.166 42.059 0.071 0.000 1.267 132 L HN 0.345 nan 8.230 nan 0.000 0.457 133 P HA 0.134 nan 4.420 nan 0.000 0.318 133 P C 0.083 177.413 177.300 0.049 0.000 1.309 133 P CA -0.205 62.927 63.100 0.053 0.000 0.736 133 P CB 0.663 32.396 31.700 0.055 0.000 1.440 134 G N -1.081 107.746 108.800 0.045 0.000 2.645 134 G HA2 0.030 3.990 3.960 -0.000 0.000 0.207 134 G HA3 0.030 3.990 3.960 -0.000 0.000 0.207 134 G C 0.367 175.291 174.900 0.041 0.000 1.145 134 G CA 0.052 45.181 45.100 0.049 0.000 0.831 134 G HN 0.310 nan 8.290 nan 0.000 0.563 135 K N 1.243 121.660 120.400 0.028 0.000 2.350 135 K HA 0.165 4.485 4.320 -0.000 0.000 0.279 135 K C -1.708 174.894 176.600 0.003 0.000 1.027 135 K CA -1.460 54.834 56.287 0.012 0.000 0.969 135 K CB 1.732 34.231 32.500 -0.002 0.000 0.954 135 K HN -0.086 nan 8.250 nan 0.000 0.474 136 P HA -0.254 nan 4.420 nan 0.000 0.216 136 P C 1.094 178.380 177.300 -0.025 0.000 1.153 136 P CA 1.445 64.534 63.100 -0.017 0.000 0.858 136 P CB 0.223 31.908 31.700 -0.025 0.000 0.789 137 K N -0.462 119.917 120.400 -0.035 0.000 2.026 137 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 137 K C 2.112 178.687 176.600 -0.042 0.000 1.048 137 K CA 1.977 58.233 56.287 -0.052 0.000 0.929 137 K CB -0.448 32.001 32.500 -0.085 0.000 0.713 137 K HN -0.015 nan 8.250 nan 0.000 0.439 138 S N 0.989 116.672 115.700 -0.029 0.000 2.382 138 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 138 S C 1.905 176.524 174.600 0.032 0.000 1.027 138 S CA 1.308 59.512 58.200 0.006 0.000 0.991 138 S CB -0.263 62.949 63.200 0.020 0.000 0.823 138 S HN 0.268 nan 8.310 nan 0.000 0.469 139 I N 1.186 121.769 120.570 0.022 0.000 2.163 139 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 139 I C 2.733 178.864 176.117 0.024 0.000 1.085 139 I CA 1.305 62.621 61.300 0.027 0.000 1.347 139 I CB -0.212 37.795 38.000 0.012 0.000 1.044 139 I HN 0.156 nan 8.210 nan 0.000 0.408 140 R N 1.328 121.830 120.500 0.003 0.000 2.081 140 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 140 R C 1.986 178.326 176.300 0.067 0.000 1.131 140 R CA 1.697 57.802 56.100 0.008 0.000 0.960 140 R CB -0.428 29.863 30.300 -0.014 0.000 0.856 140 R HN 0.384 nan 8.270 nan 0.000 0.436 141 E N -0.840 119.398 120.200 0.063 0.000 2.106 141 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 141 E C 2.160 178.835 176.600 0.124 0.000 0.984 141 E CA 1.270 57.729 56.400 0.098 0.000 0.806 141 E CB -0.311 29.450 29.700 0.101 0.000 0.750 141 E HN 0.399 nan 8.360 nan 0.000 0.458 142 C N 0.601 119.971 119.300 0.116 0.000 2.462 142 C HA -0.096 4.364 4.460 -0.000 0.000 0.278 142 C C 2.511 177.602 174.990 0.169 0.000 1.253 142 C CA 0.601 59.698 59.018 0.131 0.000 1.713 142 C CB -0.975 26.836 27.740 0.118 0.000 2.049 142 C HN 0.389 nan 8.230 nan 0.000 0.477 143 L N 0.748 122.082 121.223 0.184 0.000 2.042 143 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 143 L C 2.389 179.470 176.870 0.352 0.000 1.076 143 L CA 2.003 57.016 54.840 0.288 0.000 0.749 143 L CB -0.803 41.377 42.059 0.203 0.000 0.893 143 L HN 0.370 nan 8.230 nan 0.000 0.432 144 D N -0.041 120.527 120.400 0.280 0.000 2.158 144 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 144 D C 2.138 178.509 176.300 0.119 0.000 0.995 144 D CA 1.559 55.674 54.000 0.192 0.000 0.846 144 D CB 0.002 40.888 40.800 0.144 0.000 0.941 144 D HN 0.382 nan 8.370 nan 0.000 0.456 145 A N 0.296 123.187 122.820 0.119 0.000 1.898 145 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 145 A C 2.360 179.970 177.584 0.044 0.000 1.183 145 A CA 1.723 53.799 52.037 0.064 0.000 0.622 145 A CB -0.379 18.655 19.000 0.057 0.000 0.824 145 A HN 0.229 nan 8.150 nan 0.000 0.444 146 V N -4.754 115.225 119.914 0.108 0.000 3.125 146 V HA 0.156 4.276 4.120 -0.000 0.000 0.249 146 V C 2.111 178.288 176.094 0.138 0.000 1.113 146 V CA 1.053 63.394 62.300 0.067 0.000 1.106 146 V CB -0.922 31.008 31.823 0.178 0.000 0.768 146 V HN 0.317 nan 8.190 nan 0.000 0.468 147 F N 2.561 122.565 119.950 0.089 0.000 2.216 147 F HA 0.102 4.629 4.527 -0.000 0.000 0.300 147 F C -0.221 175.570 175.800 -0.015 0.000 1.085 147 F CA 1.505 59.550 58.000 0.076 0.000 1.326 147 F CB -1.089 37.988 39.000 0.128 0.000 1.027 147 F HN 0.270 nan 8.300 nan 0.000 0.497 148 P HA -0.183 nan 4.420 nan 0.000 0.220 148 P C 1.065 178.351 177.300 -0.023 0.000 1.144 148 P CA 1.941 65.048 63.100 0.012 0.000 0.800 148 P CB -0.207 31.498 31.700 0.008 0.000 0.772 149 A N -1.733 121.054 122.820 -0.056 0.000 2.178 149 A HA 0.043 4.363 4.320 -0.000 0.000 0.211 149 A C 1.973 179.548 177.584 -0.015 0.000 1.157 149 A CA 0.395 52.424 52.037 -0.014 0.000 0.780 149 A CB -1.095 17.851 19.000 -0.090 0.000 0.828 149 A HN 0.112 nan 8.150 nan 0.000 0.476 150 I N 0.017 120.474 120.570 -0.189 0.000 2.233 150 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 150 I C -0.662 175.295 176.117 -0.267 0.000 1.093 150 I CA 0.889 62.034 61.300 -0.259 0.000 1.380 150 I CB -0.939 36.749 38.000 -0.520 0.000 1.067 150 I HN 0.143 nan 8.210 nan 0.000 0.413 151 P HA -0.228 nan 4.420 nan 0.000 0.215 151 P C 1.543 178.774 177.300 -0.115 0.000 1.153 151 P CA 1.471 64.429 63.100 -0.238 0.000 0.853 151 P CB -0.125 31.429 31.700 -0.243 0.000 0.788 152 Y N -0.541 119.666 120.300 -0.155 0.000 2.293 152 Y HA -0.218 4.332 4.550 -0.000 0.000 0.291 152 Y C 2.435 178.307 175.900 -0.046 0.000 1.137 152 Y CA 0.821 58.870 58.100 -0.085 0.000 1.202 152 Y CB -1.132 37.307 38.460 -0.034 0.000 0.990 152 Y HN 0.002 nan 8.280 nan 0.000 0.537 153 C N 0.137 119.396 119.300 -0.070 0.000 2.429 153 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 153 C C 2.686 177.584 174.990 -0.152 0.000 1.262 153 C CA 1.498 60.449 59.018 -0.112 0.000 1.733 153 C CB -1.478 26.270 27.740 0.013 0.000 2.010 153 C HN 0.626 nan 8.230 nan 0.000 0.483 154 I N 0.960 121.454 120.570 -0.126 0.000 2.226 154 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 154 I C 2.185 178.239 176.117 -0.104 0.000 1.100 154 I CA 1.772 63.010 61.300 -0.103 0.000 1.374 154 I CB -0.655 37.291 38.000 -0.090 0.000 1.057 154 I HN 0.333 nan 8.210 nan 0.000 0.413 155 D N 1.246 121.568 120.400 -0.130 0.000 2.116 155 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 155 D C 1.293 177.500 176.300 -0.155 0.000 0.998 155 D CA 1.058 55.001 54.000 -0.095 0.000 0.836 155 D CB -0.386 40.376 40.800 -0.064 0.000 0.951 155 D HN 0.204 nan 8.370 nan 0.000 0.449 159 G N 1.735 110.535 108.800 -0.000 0.000 2.510 159 G HA2 0.489 4.449 3.960 -0.000 0.000 0.280 159 G HA3 0.489 4.449 3.960 -0.000 0.000 0.280 159 G C -2.519 172.407 174.900 0.044 0.000 1.386 159 G CA -0.934 44.174 45.100 0.015 0.000 1.047 159 G HN -0.164 nan 8.290 nan 0.000 0.527 160 P HA 0.106 nan 4.420 nan 0.000 0.272 160 P C -1.202 176.166 177.300 0.113 0.000 1.223 160 P CA -0.202 62.955 63.100 0.095 0.000 0.784 160 P CB 0.397 32.153 31.700 0.094 0.000 0.923 161 Y N 2.436 122.756 120.300 0.034 0.000 2.556 161 Y HA 0.244 4.793 4.550 -0.000 0.000 0.352 161 Y C -0.086 175.845 175.900 0.051 0.000 1.006 161 Y CA -0.111 58.010 58.100 0.035 0.000 1.277 161 Y CB -0.234 38.245 38.460 0.032 0.000 1.136 161 Y HN 0.151 nan 8.280 nan 0.000 0.523 162 L N 6.303 127.416 121.223 -0.184 0.000 2.380 162 L HA 0.273 4.613 4.340 -0.000 0.000 0.273 162 L C -0.111 176.691 176.870 -0.114 0.000 1.138 162 L CA -0.090 54.704 54.840 -0.077 0.000 0.832 162 L CB 0.715 42.740 42.059 -0.058 0.000 1.124 162 L HN 0.557 nan 8.230 nan 0.000 0.454 163 E N 2.141 122.370 120.200 0.049 0.000 2.199 163 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 163 E C -1.363 175.290 176.600 0.087 0.000 0.899 163 E CA -0.643 55.808 56.400 0.085 0.000 0.772 163 E CB 2.325 32.121 29.700 0.161 0.000 1.155 163 E HN 0.541 nan 8.360 nan 0.000 0.408 164 C N 1.810 121.154 119.300 0.073 0.000 2.529 164 C HA 0.313 4.773 4.460 -0.000 0.000 0.329 164 C C 0.442 175.465 174.990 0.055 0.000 1.194 164 C CA -0.973 58.086 59.018 0.068 0.000 1.779 164 C CB 0.910 28.683 27.740 0.055 0.000 2.322 164 C HN 0.714 nan 8.230 nan 0.000 0.500 165 N N 1.258 119.990 118.700 0.052 0.000 2.406 165 N HA 0.020 4.759 4.740 -0.000 0.000 0.269 165 N C 0.807 176.330 175.510 0.022 0.000 1.210 165 N CA 0.376 53.453 53.050 0.045 0.000 0.966 165 N CB 0.049 38.571 38.487 0.057 0.000 1.293 165 N HN 0.655 nan 8.380 nan 0.000 0.491 166 E N 2.059 122.272 120.200 0.021 0.000 2.401 166 E HA -0.102 4.248 4.350 -0.000 0.000 0.199 166 E C 1.272 177.876 176.600 0.008 0.000 1.023 166 E CA 0.676 57.081 56.400 0.009 0.000 0.859 166 E CB 0.107 29.816 29.700 0.016 0.000 0.780 166 E HN 0.742 nan 8.360 nan 0.000 0.523 167 A N 0.035 122.864 122.820 0.016 0.000 2.121 167 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 167 A C 2.032 179.625 177.584 0.015 0.000 1.154 167 A CA 0.857 52.904 52.037 0.017 0.000 0.679 167 A CB 0.294 19.307 19.000 0.022 0.000 0.795 167 A HN 0.152 nan 8.150 nan 0.000 0.458 168 V N -2.057 117.864 119.914 0.012 0.000 3.219 168 V HA 0.418 4.538 4.120 -0.000 0.000 0.240 168 V C 0.370 176.435 176.094 -0.047 0.000 1.222 168 V CA 0.801 63.112 62.300 0.018 0.000 1.181 168 V CB 0.445 32.310 31.823 0.071 0.000 0.941 168 V HN 0.448 nan 8.190 nan 0.000 0.471 169 I N 0.948 121.454 120.570 -0.106 0.000 2.775 169 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 169 I C -1.484 174.573 176.117 -0.099 0.000 1.287 169 I CA -0.543 60.637 61.300 -0.200 0.000 1.029 169 I CB 2.116 39.757 38.000 -0.598 0.000 1.282 169 I HN 0.185 nan 8.210 nan 0.000 0.426 170 K N 6.786 127.153 120.400 -0.056 0.000 2.464 170 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 170 K C -2.877 173.736 176.600 0.021 0.000 1.000 170 K CA -1.583 54.700 56.287 -0.006 0.000 0.951 170 K CB 0.963 33.470 32.500 0.012 0.000 1.183 170 K HN 0.132 nan 8.250 nan 0.000 0.445 171 P HA 0.018 nan 4.420 nan 0.000 0.269 171 P C -1.205 176.127 177.300 0.053 0.000 1.209 171 P CA -0.219 62.895 63.100 0.024 0.000 0.776 171 P CB 0.286 31.971 31.700 -0.024 0.000 0.876 172 F N 3.235 123.133 119.950 -0.086 0.000 2.415 172 F HA 0.446 4.973 4.527 -0.000 0.000 0.348 172 F C 0.299 175.990 175.800 -0.182 0.000 1.119 172 F CA -0.496 57.434 58.000 -0.118 0.000 1.069 172 F CB 1.015 39.941 39.000 -0.124 0.000 1.124 172 F HN 0.120 nan 8.300 nan 0.000 0.472 173 R N 7.132 127.107 120.500 -0.874 0.000 2.422 173 R HA 0.388 4.728 4.340 -0.000 0.000 0.307 173 R C -2.512 173.193 176.300 -0.992 0.000 1.004 173 R CA -1.662 53.969 56.100 -0.783 0.000 0.882 173 R CB 1.521 31.652 30.300 -0.282 0.000 1.164 173 R HN 0.484 nan 8.270 nan 0.000 0.489 174 P HA 0.339 nan 4.420 nan 0.000 0.284 174 P C -0.421 176.701 177.300 -0.296 0.000 1.287 174 P CA -0.617 62.130 63.100 -0.589 0.000 0.824 174 P CB 0.746 32.244 31.700 -0.337 0.000 1.180 175 K N 0.000 120.320 120.400 -0.133 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 175 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543