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 2xjv_1_A DATA FIRST_RESID 14 DATA SEQUENCE GLVPRGSHMS GATEAcLPAG QRKSGMNINF YQYSLKDSST YSNAAYMAYG DATA SEQUENCE YASKTKLGSV GGQTDISIDY NIPcVSSSGT FPcPQEDSYG NWGcKGMGAc DATA SEQUENCE SNSQGIAYWS TDLFGFYTTP TNVTLEMTGY FLPPQTGSYT FSFATVDDSA DATA SEQUENCE ILSVGGSIAF EccAQEQPPI TSTNFTINGI KPWDGSLPTN ITGTVYMYAG DATA SEQUENCE YYYPLKVVYS NAVSWGTLPI SVELPDGTTV SDNFEGYVYS FDDDLSQSNc DATA SEQUENCE TIPDPSIH 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.904 174.900 0.006 0.000 0.946 14 G CA 0.000 45.103 45.100 0.005 0.000 0.502 15 L N 0.885 122.110 121.223 0.004 0.000 2.127 15 L HA 0.118 4.458 4.340 -0.000 0.000 0.211 15 L C 1.388 178.260 176.870 0.004 0.000 1.089 15 L CA 2.147 56.989 54.840 0.003 0.000 0.757 15 L CB -0.112 41.947 42.059 0.000 0.000 0.899 15 L HN 0.769 nan 8.230 nan 0.000 0.434 16 V N -4.342 115.573 119.914 0.002 0.000 2.864 16 V HA 0.624 4.743 4.120 -0.000 0.000 0.314 16 V C -2.383 173.713 176.094 0.004 0.000 1.073 16 V CA -1.880 60.421 62.300 0.001 0.000 0.956 16 V CB 0.682 32.501 31.823 -0.007 0.000 1.023 16 V HN -0.029 nan 8.190 nan 0.000 0.435 17 P HA 0.351 nan 4.420 nan 0.000 0.271 17 P C 0.671 177.969 177.300 -0.003 0.000 1.218 17 P CA 0.055 63.160 63.100 0.008 0.000 0.780 17 P CB 0.839 32.547 31.700 0.014 0.000 0.901 18 R N 1.489 121.988 120.500 -0.002 0.000 2.189 18 R HA 0.253 4.593 4.340 -0.000 0.000 0.218 18 R C 1.322 177.614 176.300 -0.013 0.000 1.074 18 R CA 1.052 57.148 56.100 -0.007 0.000 0.991 18 R CB -1.399 28.898 30.300 -0.005 0.000 0.883 18 R HN 1.071 nan 8.270 nan 0.000 0.457 19 G N -0.921 107.869 108.800 -0.016 0.000 2.705 19 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 19 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 19 G C -0.166 174.725 174.900 -0.016 0.000 1.285 19 G CA -0.292 44.793 45.100 -0.025 0.000 0.800 19 G HN 0.852 nan 8.290 nan 0.000 0.611 20 S N 1.366 117.059 115.700 -0.011 0.000 2.552 20 S HA 0.501 4.971 4.470 -0.000 0.000 0.289 20 S C 1.296 175.890 174.600 -0.010 0.000 1.304 20 S CA 0.691 58.886 58.200 -0.008 0.000 1.063 20 S CB 0.203 63.413 63.200 0.015 0.000 0.848 20 S HN 1.947 nan 8.310 nan 0.000 0.499 21 H N -0.010 119.051 119.070 -0.014 0.000 2.972 21 H HA 0.423 4.978 4.556 -0.000 0.000 0.343 21 H C 1.459 176.783 175.328 -0.006 0.000 1.054 21 H CA 0.074 56.115 56.048 -0.010 0.000 1.412 21 H CB -0.573 29.182 29.762 -0.012 0.000 1.385 21 H HN 1.799 nan 8.280 nan 0.000 0.600 22 M N 1.991 121.588 119.600 -0.006 0.000 2.169 22 M HA -0.089 4.390 4.480 -0.000 0.000 0.196 22 M C 1.647 177.946 176.300 -0.003 0.000 0.355 22 M CA 2.248 57.545 55.300 -0.004 0.000 0.396 22 M CB -2.638 29.960 32.600 -0.003 0.000 1.125 22 M HN 2.730 nan 8.290 nan 0.000 0.939 23 S N -1.956 113.742 115.700 -0.004 0.000 3.614 23 S HA -0.053 4.417 4.470 -0.000 0.000 0.360 23 S C 1.451 176.054 174.600 0.005 0.000 1.023 23 S CA 1.383 59.581 58.200 -0.003 0.000 1.114 23 S CB -1.426 61.770 63.200 -0.006 0.000 0.907 23 S HN 2.628 nan 8.310 nan 0.000 0.470 24 G N -0.013 108.793 108.800 0.011 0.000 2.985 24 G HA2 0.457 4.416 3.960 -0.000 0.000 0.209 24 G HA3 0.457 4.416 3.960 -0.000 0.000 0.209 24 G C 0.480 175.410 174.900 0.050 0.000 1.165 24 G CA 0.532 45.645 45.100 0.022 0.000 0.776 24 G HN 1.148 nan 8.290 nan 0.000 0.541 25 A N 0.455 123.312 122.820 0.062 0.000 2.462 25 A HA 0.497 4.817 4.320 -0.000 0.000 0.243 25 A C 0.713 178.372 177.584 0.124 0.000 1.076 25 A CA 0.045 52.158 52.037 0.127 0.000 0.773 25 A CB 0.118 19.190 19.000 0.121 0.000 1.010 25 A HN 0.134 nan 8.150 nan 0.000 0.493 26 T N 2.454 117.129 114.554 0.203 0.000 2.853 26 T HA 0.152 4.502 4.350 -0.000 0.000 0.298 26 T C 0.438 175.240 174.700 0.169 0.000 0.978 26 T CA 0.222 62.446 62.100 0.206 0.000 1.152 26 T CB 0.138 69.188 68.868 0.303 0.000 0.914 26 T HN 0.725 nan 8.240 nan 0.000 0.539 27 E N 1.673 121.905 120.200 0.052 0.000 2.414 27 E HA 0.369 4.719 4.350 -0.000 0.000 0.263 27 E C -0.122 176.390 176.600 -0.147 0.000 1.000 27 E CA -0.427 55.944 56.400 -0.047 0.000 0.914 27 E CB 0.354 30.025 29.700 -0.048 0.000 0.948 27 E HN 0.744 nan 8.360 nan 0.000 0.444 28 A N 3.352 125.996 122.820 -0.292 0.000 2.475 28 A HA 0.734 5.054 4.320 -0.000 0.000 0.281 28 A C -1.252 176.216 177.584 -0.194 0.000 1.263 28 A CA -0.700 51.054 52.037 -0.471 0.000 0.776 28 A CB 1.224 19.608 19.000 -1.026 0.000 1.347 28 A HN 0.747 nan 8.150 nan 0.000 0.443 29 c N -1.144 117.413 118.600 -0.071 0.000 3.090 29 c HA 0.709 5.279 4.570 -0.000 0.000 0.305 29 c C -0.614 173.484 174.090 0.014 0.000 1.292 29 c CA -0.522 55.803 56.329 -0.006 0.000 1.482 29 c CB 0.872 43.432 42.510 0.083 0.000 1.897 29 c HN 0.674 nan 8.230 nan 0.000 0.469 30 L N 2.109 123.278 121.223 -0.090 0.000 2.529 30 L HA 0.313 4.653 4.340 -0.000 0.000 0.246 30 L C -2.576 174.097 176.870 -0.329 0.000 1.394 30 L CA -1.140 53.620 54.840 -0.133 0.000 0.906 30 L CB 0.748 42.755 42.059 -0.086 0.000 1.170 30 L HN 0.403 nan 8.230 nan 0.000 0.501 31 P HA 0.092 nan 4.420 nan 0.000 0.271 31 P C 0.316 177.201 177.300 -0.692 0.000 1.216 31 P CA -0.027 62.559 63.100 -0.857 0.000 0.776 31 P CB 1.416 32.084 31.700 -1.721 0.000 0.881 32 A N 2.918 125.510 122.820 -0.380 0.000 2.348 32 A HA 0.371 4.691 4.320 -0.000 0.000 0.224 32 A C 1.212 178.733 177.584 -0.105 0.000 1.227 32 A CA 0.527 52.446 52.037 -0.197 0.000 0.885 32 A CB -0.589 18.341 19.000 -0.117 0.000 0.933 32 A HN 0.602 nan 8.150 nan 0.000 0.506 33 G N -0.785 107.956 108.800 -0.098 0.000 2.553 33 G HA2 0.356 4.315 3.960 -0.000 0.000 0.278 33 G HA3 0.356 4.315 3.960 -0.000 0.000 0.278 33 G C 0.002 175.024 174.900 0.203 0.000 1.349 33 G CA -0.433 44.709 45.100 0.070 0.000 1.037 33 G HN 0.410 nan 8.290 nan 0.000 0.508 34 Q N -0.209 119.675 119.800 0.140 0.000 2.262 34 Q HA 0.125 4.465 4.340 -0.000 0.000 0.272 34 Q C 0.462 176.424 176.000 -0.064 0.000 1.076 34 Q CA -0.220 55.615 55.803 0.055 0.000 0.905 34 Q CB 0.383 29.132 28.738 0.018 0.000 1.182 34 Q HN 0.446 nan 8.270 nan 0.000 0.390 35 R N 3.873 124.248 120.500 -0.207 0.000 2.438 35 R HA 0.187 4.527 4.340 -0.000 0.000 0.287 35 R C -0.889 175.208 176.300 -0.339 0.000 1.077 35 R CA -0.025 55.663 56.100 -0.687 0.000 1.034 35 R CB 0.616 30.577 30.300 -0.564 0.000 0.993 35 R HN 0.537 nan 8.270 nan 0.000 0.459 36 K N 1.824 122.031 120.400 -0.322 0.000 2.270 36 K HA 0.181 4.501 4.320 -0.000 0.000 0.255 36 K C -0.753 175.888 176.600 0.067 0.000 0.936 36 K CA -0.614 55.626 56.287 -0.080 0.000 0.809 36 K CB 2.168 34.622 32.500 -0.077 0.000 1.131 36 K HN 0.414 nan 8.250 nan 0.000 0.427 37 S N 1.587 117.343 115.700 0.094 0.000 2.531 37 S HA 0.518 4.988 4.470 -0.000 0.000 0.279 37 S C 0.220 174.790 174.600 -0.049 0.000 1.305 37 S CA 0.918 59.130 58.200 0.019 0.000 1.058 37 S CB -0.039 63.172 63.200 0.019 0.000 0.899 37 S HN 0.842 nan 8.310 nan 0.000 0.493 38 G N 4.137 112.856 108.800 -0.136 0.000 2.661 38 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.685 38 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.685 38 G C -0.779 174.114 174.900 -0.011 0.000 1.298 38 G CA -0.607 44.462 45.100 -0.051 0.000 0.855 38 G HN 0.701 nan 8.290 nan 0.000 0.560 39 M N 0.371 119.961 119.600 -0.016 0.000 2.444 39 M HA 0.395 4.875 4.480 -0.000 0.000 0.319 39 M C 0.431 176.671 176.300 -0.100 0.000 1.183 39 M CA -0.886 54.389 55.300 -0.041 0.000 1.032 39 M CB 1.446 33.998 32.600 -0.079 0.000 1.569 39 M HN 0.717 nan 8.290 nan 0.000 0.468 40 N N 1.358 119.987 118.700 -0.118 0.000 2.479 40 N HA 0.451 5.191 4.740 -0.000 0.000 0.285 40 N C -1.579 173.767 175.510 -0.273 0.000 1.075 40 N CA -0.378 52.575 53.050 -0.162 0.000 0.967 40 N CB 0.831 39.243 38.487 -0.125 0.000 1.137 40 N HN 0.422 nan 8.380 nan 0.000 0.472 41 I N 2.517 122.867 120.570 -0.366 0.000 2.382 41 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 41 I C -0.584 175.217 176.117 -0.527 0.000 1.002 41 I CA -0.762 60.189 61.300 -0.583 0.000 1.135 41 I CB 0.886 38.305 38.000 -0.968 0.000 1.288 41 I HN 0.519 nan 8.210 nan 0.000 0.448 42 N N 5.910 124.317 118.700 -0.489 0.000 2.430 42 N HA 0.541 5.281 4.740 -0.000 0.000 0.292 42 N C -1.043 174.069 175.510 -0.664 0.000 1.051 42 N CA -0.218 52.561 53.050 -0.451 0.000 0.917 42 N CB 1.727 40.084 38.487 -0.217 0.000 1.164 42 N HN 0.260 nan 8.380 nan 0.000 0.484 43 F N 1.707 121.287 119.950 -0.615 0.000 2.469 43 F HA 0.456 4.983 4.527 -0.000 0.000 0.332 43 F C -0.280 175.194 175.800 -0.543 0.000 1.103 43 F CA -0.673 57.082 58.000 -0.408 0.000 0.979 43 F CB 1.081 39.891 39.000 -0.318 0.000 1.137 43 F HN 0.320 nan 8.300 nan 0.000 0.463 44 Y N 0.461 120.892 120.300 0.218 0.000 2.545 44 Y HA 0.298 4.848 4.550 -0.000 0.000 0.348 44 Y C -0.186 175.852 175.900 0.230 0.000 1.002 44 Y CA -1.306 56.921 58.100 0.211 0.000 1.039 44 Y CB 1.291 39.885 38.460 0.224 0.000 1.271 44 Y HN 0.402 nan 8.280 nan 0.000 0.467 45 Q N 2.162 122.177 119.800 0.358 0.000 2.330 45 Q HA 0.033 4.372 4.340 -0.000 0.000 0.279 45 Q C -1.903 174.275 176.000 0.296 0.000 1.024 45 Q CA 0.492 56.447 55.803 0.252 0.000 0.900 45 Q CB 0.435 29.274 28.738 0.169 0.000 1.221 45 Q HN 0.824 nan 8.270 nan 0.000 0.396 46 Y N 1.345 121.701 120.300 0.093 0.000 2.433 46 Y HA 0.245 4.795 4.550 -0.001 0.000 0.337 46 Y C -0.843 175.035 175.900 -0.036 0.000 1.026 46 Y CA -0.536 57.585 58.100 0.035 0.000 1.037 46 Y CB 1.825 40.315 38.460 0.050 0.000 1.245 46 Y HN 0.567 nan 8.280 nan 0.000 0.443 47 S N 5.709 121.083 115.700 -0.543 0.000 2.528 47 S HA 0.216 4.686 4.470 -0.000 0.000 0.277 47 S C -0.619 173.887 174.600 -0.158 0.000 1.297 47 S CA -0.540 57.477 58.200 -0.305 0.000 1.052 47 S CB 0.512 63.492 63.200 -0.367 0.000 0.917 47 S HN 0.643 nan 8.310 nan 0.000 0.492 48 L N 4.393 125.570 121.223 -0.078 0.000 2.601 48 L HA 0.047 4.387 4.340 -0.000 0.000 0.277 48 L C 0.858 177.697 176.870 -0.052 0.000 1.219 48 L CA 1.111 55.926 54.840 -0.042 0.000 0.915 48 L CB -0.364 41.655 42.059 -0.067 0.000 1.160 48 L HN 0.841 nan 8.230 nan 0.000 0.494 49 K N 1.136 121.528 120.400 -0.013 0.000 3.446 49 K HA -0.220 4.099 4.320 -0.000 0.000 0.312 49 K C -0.170 176.387 176.600 -0.072 0.000 1.329 49 K CA 1.170 57.443 56.287 -0.023 0.000 0.935 49 K CB -1.173 31.312 32.500 -0.026 0.000 1.281 49 K HN 0.817 nan 8.250 nan 0.000 0.457 50 D N 1.311 121.633 120.400 -0.130 0.000 2.359 50 D HA 0.082 4.722 4.640 -0.000 0.000 0.250 50 D C 0.616 176.712 176.300 -0.338 0.000 1.264 50 D CA 0.219 54.064 54.000 -0.257 0.000 0.911 50 D CB 0.594 41.097 40.800 -0.495 0.000 1.056 50 D HN 0.242 nan 8.370 nan 0.000 0.499 51 S N 1.395 116.935 115.700 -0.266 0.000 2.614 51 S HA 0.062 4.531 4.470 -0.000 0.000 0.230 51 S C 1.259 175.682 174.600 -0.294 0.000 0.952 51 S CA -0.178 57.850 58.200 -0.287 0.000 0.949 51 S CB 0.449 63.640 63.200 -0.014 0.000 0.786 51 S HN 0.254 nan 8.310 nan 0.000 0.478 52 S N 1.083 116.582 115.700 -0.335 0.000 2.807 52 S HA 0.046 4.516 4.470 -0.000 0.000 0.247 52 S C 1.754 176.185 174.600 -0.282 0.000 1.078 52 S CA 0.845 58.944 58.200 -0.167 0.000 0.867 52 S CB -0.726 62.535 63.200 0.101 0.000 0.797 52 S HN 0.471 nan 8.310 nan 0.000 0.515 53 T N 2.196 116.551 114.554 -0.331 0.000 2.653 53 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 53 T C 1.428 175.914 174.700 -0.356 0.000 1.035 53 T CA 2.064 63.944 62.100 -0.367 0.000 1.154 53 T CB -0.844 67.681 68.868 -0.573 0.000 0.862 53 T HN 0.814 nan 8.240 nan 0.000 0.441 54 Y N -0.084 120.067 120.300 -0.248 0.000 2.553 54 Y HA 0.425 4.974 4.550 -0.001 0.000 0.303 54 Y C 1.916 177.653 175.900 -0.271 0.000 1.194 54 Y CA -0.436 57.528 58.100 -0.226 0.000 1.305 54 Y CB -0.217 38.058 38.460 -0.309 0.000 1.045 54 Y HN -0.013 nan 8.280 nan 0.000 0.514 55 S N 0.575 116.183 115.700 -0.153 0.000 2.575 55 S HA -0.024 4.445 4.470 -0.000 0.000 0.215 55 S C 0.302 174.681 174.600 -0.369 0.000 0.966 55 S CA -0.362 57.481 58.200 -0.595 0.000 0.911 55 S CB -0.352 61.842 63.200 -1.678 0.000 0.780 55 S HN 0.496 nan 8.310 nan 0.000 0.514 56 N N 1.097 119.789 118.700 -0.014 0.000 2.421 56 N HA 0.348 5.088 4.740 -0.000 0.000 0.285 56 N C 0.836 176.465 175.510 0.200 0.000 1.027 56 N CA 0.055 53.230 53.050 0.208 0.000 0.918 56 N CB 1.593 40.237 38.487 0.263 0.000 1.152 56 N HN 0.091 nan 8.380 nan 0.000 0.485 57 A N 4.061 127.018 122.820 0.230 0.000 1.902 57 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 57 A C 2.081 179.816 177.584 0.253 0.000 1.181 57 A CA 1.987 54.207 52.037 0.305 0.000 0.623 57 A CB -0.851 18.367 19.000 0.364 0.000 0.818 57 A HN 0.793 nan 8.150 nan 0.000 0.443 58 A N -1.460 121.434 122.820 0.124 0.000 1.908 58 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 58 A C 2.148 179.478 177.584 -0.423 0.000 1.181 58 A CA 1.766 53.711 52.037 -0.154 0.000 0.627 58 A CB -0.851 18.100 19.000 -0.081 0.000 0.818 58 A HN 0.779 nan 8.150 nan 0.000 0.445 59 Y N -0.084 120.101 120.300 -0.191 0.000 2.145 59 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 59 Y C 2.268 178.174 175.900 0.010 0.000 1.145 59 Y CA 2.234 60.257 58.100 -0.128 0.000 1.148 59 Y CB -0.172 38.288 38.460 0.000 0.000 0.981 59 Y HN 0.219 nan 8.280 nan 0.000 0.507 60 M N -0.314 119.315 119.600 0.048 0.000 2.319 60 M HA -0.018 4.461 4.480 -0.000 0.000 0.265 60 M C 2.313 178.701 176.300 0.147 0.000 1.068 60 M CA 1.297 56.605 55.300 0.013 0.000 1.118 60 M CB -1.523 31.047 32.600 -0.051 0.000 1.395 60 M HN 0.487 nan 8.290 nan 0.000 0.435 61 A N -0.643 122.328 122.820 0.251 0.000 1.930 61 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 61 A C 1.531 179.316 177.584 0.336 0.000 1.176 61 A CA 1.530 53.826 52.037 0.433 0.000 0.632 61 A CB -0.268 19.028 19.000 0.492 0.000 0.819 61 A HN 0.624 nan 8.150 nan 0.000 0.445 62 Y N -5.595 114.639 120.300 -0.111 0.000 2.493 62 Y HA 0.334 4.884 4.550 -0.000 0.000 0.295 62 Y C 1.672 177.107 175.900 -0.775 0.000 0.999 62 Y CA -0.019 57.760 58.100 -0.535 0.000 1.010 62 Y CB -0.513 37.791 38.460 -0.260 0.000 1.402 62 Y HN 0.012 nan 8.280 nan 0.000 0.586 63 G N 1.757 109.998 108.800 -0.930 0.000 2.462 63 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 63 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 63 G C 1.289 175.860 174.900 -0.547 0.000 1.121 63 G CA 1.484 46.237 45.100 -0.578 0.000 0.758 63 G HN 0.739 nan 8.290 nan 0.000 0.559 64 Y N 0.126 119.900 120.300 -0.875 0.000 2.241 64 Y HA 0.099 4.649 4.550 -0.000 0.000 0.286 64 Y C 2.552 178.088 175.900 -0.608 0.000 1.166 64 Y CA 0.491 58.104 58.100 -0.811 0.000 1.203 64 Y CB -0.835 37.090 38.460 -0.892 0.000 0.977 64 Y HN 0.158 nan 8.280 nan 0.000 0.529 65 A N 0.544 122.740 122.820 -1.040 0.000 2.235 65 A HA 0.038 4.358 4.320 -0.000 0.000 0.208 65 A C 2.036 179.465 177.584 -0.258 0.000 1.172 65 A CA 0.753 52.312 52.037 -0.797 0.000 0.786 65 A CB -0.948 17.621 19.000 -0.718 0.000 0.804 65 A HN 0.568 nan 8.150 nan 0.000 0.479 66 S N -0.817 114.775 115.700 -0.181 0.000 2.634 66 S HA 0.213 4.683 4.470 -0.000 0.000 0.221 66 S C 0.477 175.105 174.600 0.046 0.000 0.952 66 S CA -0.396 57.785 58.200 -0.031 0.000 0.930 66 S CB 0.061 63.252 63.200 -0.015 0.000 0.780 66 S HN 0.241 nan 8.310 nan 0.000 0.498 67 K N 1.450 121.904 120.400 0.090 0.000 2.245 67 K HA 0.445 4.765 4.320 -0.000 0.000 0.234 67 K C -0.190 176.550 176.600 0.233 0.000 1.021 67 K CA -0.671 55.716 56.287 0.166 0.000 0.898 67 K CB 0.102 32.738 32.500 0.226 0.000 1.163 67 K HN 0.058 nan 8.250 nan 0.000 0.459 68 T N 1.862 116.539 114.554 0.205 0.000 2.871 68 T HA -0.008 4.342 4.350 -0.000 0.000 0.296 68 T C 0.458 175.317 174.700 0.264 0.000 0.998 68 T CA 0.298 62.515 62.100 0.195 0.000 1.162 68 T CB 0.157 69.109 68.868 0.139 0.000 0.947 68 T HN 0.238 nan 8.240 nan 0.000 0.536 69 K N 3.475 124.003 120.400 0.212 0.000 2.312 69 K HA 0.226 4.545 4.320 -0.000 0.000 0.287 69 K C 0.765 177.377 176.600 0.020 0.000 1.062 69 K CA -0.409 55.900 56.287 0.036 0.000 0.934 69 K CB 0.300 32.800 32.500 -0.000 0.000 1.027 69 K HN 0.554 nan 8.250 nan 0.000 0.478 70 L N 2.852 124.076 121.223 0.001 0.000 2.249 70 L HA 0.238 4.578 4.340 -0.000 0.000 0.207 70 L C 1.159 178.136 176.870 0.177 0.000 1.090 70 L CA 0.469 55.396 54.840 0.144 0.000 0.802 70 L CB 0.046 42.257 42.059 0.253 0.000 0.947 70 L HN 0.974 nan 8.230 nan 0.000 0.453 71 G N -0.772 107.973 108.800 -0.092 0.000 2.345 71 G HA2 0.317 4.277 3.960 -0.000 0.000 0.285 71 G HA3 0.317 4.277 3.960 -0.000 0.000 0.285 71 G C -1.508 173.131 174.900 -0.434 0.000 1.297 71 G CA -0.023 44.948 45.100 -0.214 0.000 0.875 71 G HN 0.133 nan 8.290 nan 0.000 0.506 72 S N -2.038 113.419 115.700 -0.405 0.000 2.565 72 S HA 0.878 5.348 4.470 -0.000 0.000 0.269 72 S C -0.884 173.651 174.600 -0.108 0.000 1.153 72 S CA 0.007 58.073 58.200 -0.223 0.000 0.835 72 S CB 1.429 64.537 63.200 -0.152 0.000 1.122 72 S HN 2.361 nan 8.310 nan 0.000 0.462 73 V N -1.110 118.792 119.914 -0.020 0.000 2.841 73 V HA 1.022 5.142 4.120 -0.000 0.000 0.310 73 V C 0.192 176.266 176.094 -0.033 0.000 1.090 73 V CA -0.031 62.294 62.300 0.041 0.000 0.930 73 V CB 1.182 33.107 31.823 0.170 0.000 1.014 73 V HN 1.464 nan 8.190 nan 0.000 0.425 74 G N 0.969 109.766 108.800 -0.006 0.000 2.597 74 G HA2 0.657 4.617 3.960 -0.000 0.000 0.317 74 G HA3 0.657 4.617 3.960 -0.000 0.000 0.317 74 G C 0.758 175.658 174.900 -0.001 0.000 1.230 74 G CA -0.474 44.610 45.100 -0.026 0.000 0.996 74 G HN 2.383 nan 8.290 nan 0.000 0.490 75 G N -0.833 107.962 108.800 -0.008 0.000 2.198 75 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 75 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 75 G C 0.240 175.161 174.900 0.035 0.000 1.025 75 G CA 0.215 45.323 45.100 0.013 0.000 0.769 75 G HN 0.615 nan 8.290 nan 0.000 0.507 76 Q N 0.151 119.966 119.800 0.025 0.000 2.294 76 Q HA 0.460 4.800 4.340 -0.000 0.000 0.257 76 Q C 1.462 177.521 176.000 0.099 0.000 0.955 76 Q CA 0.575 56.435 55.803 0.096 0.000 0.936 76 Q CB 1.284 30.071 28.738 0.082 0.000 1.188 76 Q HN 0.590 nan 8.270 nan 0.000 0.420 77 T N -2.693 111.942 114.554 0.135 0.000 3.000 77 T HA 0.101 4.450 4.350 -0.000 0.000 0.248 77 T C 0.239 175.071 174.700 0.221 0.000 1.034 77 T CA -0.047 62.142 62.100 0.148 0.000 1.060 77 T CB 0.426 69.360 68.868 0.109 0.000 0.983 77 T HN 0.300 nan 8.240 nan 0.000 0.482 78 D N 2.228 122.757 120.400 0.214 0.000 2.380 78 D HA 0.334 4.974 4.640 -0.000 0.000 0.230 78 D C 0.816 177.258 176.300 0.237 0.000 1.154 78 D CA -0.161 53.961 54.000 0.203 0.000 0.859 78 D CB 1.528 42.404 40.800 0.127 0.000 1.045 78 D HN 0.574 nan 8.370 nan 0.000 0.495 79 I N -1.617 119.085 120.570 0.220 0.000 4.154 79 I HA 0.173 4.343 4.170 -0.000 0.000 0.334 79 I C 0.474 176.660 176.117 0.115 0.000 1.371 79 I CA -0.374 61.075 61.300 0.249 0.000 1.110 79 I CB 0.550 38.601 38.000 0.086 0.000 1.085 79 I HN -0.132 nan 8.210 nan 0.000 0.398 80 S N 1.918 117.648 115.700 0.050 0.000 2.585 80 S HA 0.532 5.001 4.470 -0.000 0.000 0.273 80 S C -0.026 174.488 174.600 -0.143 0.000 1.339 80 S CA -0.112 58.076 58.200 -0.020 0.000 1.028 80 S CB 1.226 64.445 63.200 0.032 0.000 0.906 80 S HN 0.207 nan 8.310 nan 0.000 0.528 81 I N 2.247 122.693 120.570 -0.207 0.000 2.378 81 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 81 I C -0.552 175.478 176.117 -0.145 0.000 0.992 81 I CA -0.189 60.949 61.300 -0.271 0.000 1.154 81 I CB 1.513 39.189 38.000 -0.540 0.000 1.315 81 I HN 0.464 nan 8.210 nan 0.000 0.448 82 D N 5.866 126.228 120.400 -0.064 0.000 2.586 82 D HA 0.114 4.753 4.640 -0.000 0.000 0.254 82 D C -1.510 174.843 176.300 0.088 0.000 1.248 82 D CA -0.312 53.697 54.000 0.015 0.000 0.843 82 D CB 0.460 41.262 40.800 0.004 0.000 1.332 82 D HN 0.282 nan 8.370 nan 0.000 0.523 83 Y N 2.476 122.787 120.300 0.018 0.000 2.328 83 Y HA 0.567 5.116 4.550 -0.000 0.000 0.337 83 Y C -0.965 174.987 175.900 0.087 0.000 1.008 83 Y CA -0.679 57.436 58.100 0.025 0.000 1.129 83 Y CB 0.714 39.176 38.460 0.003 0.000 1.185 83 Y HN 0.066 nan 8.280 nan 0.000 0.476 84 N N 7.419 125.681 118.700 -0.731 0.000 2.342 84 N HA 0.329 5.069 4.740 -0.000 0.000 0.293 84 N C -0.552 174.271 175.510 -1.146 0.000 1.026 84 N CA -0.551 52.129 53.050 -0.617 0.000 0.857 84 N CB 2.026 40.478 38.487 -0.058 0.000 1.256 84 N HN 0.802 nan 8.380 nan 0.000 0.484 85 I N -0.830 118.954 120.570 -1.310 0.000 2.882 85 I HA 0.395 4.564 4.170 -0.000 0.000 0.286 85 I C -2.207 173.581 176.117 -0.547 0.000 1.139 85 I CA -1.706 59.003 61.300 -0.984 0.000 1.379 85 I CB -0.092 37.264 38.000 -1.074 0.000 1.410 85 I HN 0.191 nan 8.210 nan 0.000 0.594 86 P HA 0.079 nan 4.420 nan 0.000 0.271 86 P C -1.010 176.265 177.300 -0.042 0.000 1.218 86 P CA -0.479 62.459 63.100 -0.270 0.000 0.780 86 P CB 0.647 32.140 31.700 -0.346 0.000 0.901 87 c N 4.225 122.837 118.600 0.019 0.000 2.281 87 c HA 0.389 4.959 4.570 -0.000 0.000 0.323 87 c C -0.240 173.800 174.090 -0.083 0.000 1.270 87 c CA -0.514 55.764 56.329 -0.085 0.000 1.559 87 c CB -0.616 41.776 42.510 -0.196 0.000 2.239 87 c HN 0.315 nan 8.230 nan 0.000 0.488 88 V N 7.668 127.527 119.914 -0.091 0.000 2.356 88 V HA 0.367 4.487 4.120 -0.000 0.000 0.258 88 V C 0.760 176.802 176.094 -0.087 0.000 1.065 88 V CA 0.406 62.670 62.300 -0.060 0.000 0.935 88 V CB 0.295 32.111 31.823 -0.012 0.000 1.061 88 V HN 1.024 nan 8.190 nan 0.000 0.484 89 S N 3.112 118.788 115.700 -0.039 0.000 2.766 89 S HA 0.388 4.857 4.470 -0.000 0.000 0.307 89 S C 1.421 176.024 174.600 0.005 0.000 1.121 89 S CA 0.055 58.236 58.200 -0.031 0.000 0.980 89 S CB 1.759 64.971 63.200 0.020 0.000 1.159 89 S HN 0.777 nan 8.310 nan 0.000 0.546 90 S N 0.787 116.488 115.700 0.003 0.000 2.400 90 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 90 S C 1.579 176.206 174.600 0.044 0.000 1.025 90 S CA 1.322 59.530 58.200 0.013 0.000 0.993 90 S CB -1.085 62.118 63.200 0.005 0.000 0.808 90 S HN 1.293 nan 8.310 nan 0.000 0.478 91 S N 0.208 115.961 115.700 0.089 0.000 2.572 91 S HA 0.608 5.078 4.470 -0.000 0.000 0.228 91 S C 0.814 175.570 174.600 0.260 0.000 0.963 91 S CA 0.018 58.304 58.200 0.144 0.000 0.939 91 S CB -0.187 63.085 63.200 0.120 0.000 0.804 91 S HN 1.384 nan 8.310 nan 0.000 0.480 92 G N 0.213 109.109 108.800 0.161 0.000 2.343 92 G HA2 0.138 4.097 3.960 -0.000 0.000 0.562 92 G HA3 0.138 4.097 3.960 -0.000 0.000 0.562 92 G C -0.990 173.812 174.900 -0.163 0.000 1.269 92 G CA -0.575 44.510 45.100 -0.025 0.000 1.011 92 G HN 0.327 nan 8.290 nan 0.000 0.498 93 T N 1.047 115.304 114.554 -0.495 0.000 2.756 93 T HA 0.689 5.039 4.350 -0.000 0.000 0.290 93 T C -0.930 173.355 174.700 -0.692 0.000 0.985 93 T CA 0.154 62.020 62.100 -0.389 0.000 0.955 93 T CB 0.446 69.179 68.868 -0.225 0.000 0.930 93 T HN 0.491 nan 8.240 nan 0.000 0.451 94 F N 3.600 123.532 119.950 -0.030 0.000 2.588 94 F HA 0.506 5.033 4.527 -0.001 0.000 0.314 94 F C -2.232 173.553 175.800 -0.026 0.000 1.069 94 F CA -2.714 55.275 58.000 -0.019 0.000 0.931 94 F CB 1.702 40.695 39.000 -0.011 0.000 1.260 94 F HN 0.277 nan 8.300 nan 0.000 0.465 95 P HA 0.064 nan 4.420 nan 0.000 0.271 95 P C -0.843 176.535 177.300 0.130 0.000 1.216 95 P CA -0.156 62.980 63.100 0.060 0.000 0.776 95 P CB 1.101 32.817 31.700 0.027 0.000 0.881 96 c N 5.642 124.345 118.600 0.171 0.000 2.264 96 c HA 0.462 5.031 4.570 -0.000 0.000 0.324 96 c C -2.469 171.868 174.090 0.412 0.000 1.267 96 c CA -2.494 54.021 56.329 0.310 0.000 1.618 96 c CB 0.029 42.845 42.510 0.510 0.000 2.278 96 c HN 0.422 nan 8.230 nan 0.000 0.499 97 P HA 0.045 nan 4.420 nan 0.000 0.264 97 P C 0.495 177.816 177.300 0.035 0.000 1.193 97 P CA 0.575 63.766 63.100 0.152 0.000 0.763 97 P CB 0.416 32.155 31.700 0.066 0.000 0.810 98 Q N 3.344 122.939 119.800 -0.342 0.000 2.152 98 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 98 Q C 1.675 177.385 176.000 -0.483 0.000 0.985 98 Q CA 1.543 56.734 55.803 -1.020 0.000 0.863 98 Q CB 0.008 27.885 28.738 -1.434 0.000 0.904 98 Q HN 0.504 nan 8.270 nan 0.000 0.422 99 E N -0.252 119.793 120.200 -0.257 0.000 2.338 99 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 99 E C 0.363 176.937 176.600 -0.043 0.000 1.007 99 E CA 1.084 57.401 56.400 -0.139 0.000 0.849 99 E CB 0.024 29.666 29.700 -0.096 0.000 0.774 99 E HN 0.381 nan 8.360 nan 0.000 0.506 100 D N 1.270 121.675 120.400 0.009 0.000 2.350 100 D HA -0.000 4.639 4.640 -0.000 0.000 0.213 100 D C 0.367 176.811 176.300 0.240 0.000 1.031 100 D CA 0.367 54.434 54.000 0.113 0.000 0.861 100 D CB 0.290 41.161 40.800 0.118 0.000 0.926 100 D HN 0.199 nan 8.370 nan 0.000 0.520 101 S N 0.584 116.396 115.700 0.187 0.000 2.580 101 S HA 0.426 4.895 4.470 -0.000 0.000 0.274 101 S C -0.229 174.556 174.600 0.308 0.000 1.329 101 S CA -0.591 57.796 58.200 0.311 0.000 1.036 101 S CB 0.583 63.945 63.200 0.270 0.000 0.919 101 S HN 0.292 nan 8.310 nan 0.000 0.515 102 Y N -0.934 119.506 120.300 0.233 0.000 2.656 102 Y HA 0.711 5.261 4.550 -0.001 0.000 0.334 102 Y C 0.475 176.490 175.900 0.192 0.000 1.179 102 Y CA -0.706 57.483 58.100 0.147 0.000 1.050 102 Y CB 0.373 38.883 38.460 0.083 0.000 1.308 102 Y HN 1.317 nan 8.280 nan 0.000 0.456 103 G N 2.000 110.969 108.800 0.282 0.000 2.582 103 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.288 103 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.288 103 G C -0.476 174.519 174.900 0.159 0.000 1.247 103 G CA 0.624 45.839 45.100 0.191 0.000 0.972 103 G HN 1.019 nan 8.290 nan 0.000 0.557 104 N N 1.041 119.828 118.700 0.146 0.000 2.672 104 N HA 0.327 5.066 4.740 -0.000 0.000 0.295 104 N C -0.582 175.071 175.510 0.238 0.000 1.924 104 N CA 0.193 53.363 53.050 0.200 0.000 0.851 104 N CB 0.269 38.835 38.487 0.132 0.000 1.281 104 N HN 0.721 nan 8.380 nan 0.000 0.494 105 W N -0.367 120.895 121.300 -0.065 0.000 3.075 105 W HA 0.834 5.494 4.660 -0.000 0.000 0.334 105 W C -0.799 175.554 176.519 -0.276 0.000 1.243 105 W CA -1.154 56.102 57.345 -0.150 0.000 1.170 105 W CB 0.503 29.928 29.460 -0.057 0.000 1.452 105 W HN -0.017 nan 8.180 nan 0.000 0.572 106 G N -0.313 108.093 108.800 -0.658 0.000 2.730 106 G HA2 0.575 4.535 3.960 -0.000 0.000 0.289 106 G HA3 0.575 4.535 3.960 -0.000 0.000 0.289 106 G C -2.002 172.488 174.900 -0.683 0.000 1.341 106 G CA -0.740 43.790 45.100 -0.950 0.000 0.932 106 G HN 0.826 nan 8.290 nan 0.000 0.481 107 c N 0.788 119.197 118.600 -0.319 0.000 2.431 107 c HA 0.658 5.228 4.570 -0.000 0.000 0.321 107 c C -0.003 174.236 174.090 0.249 0.000 1.202 107 c CA -1.195 55.176 56.329 0.070 0.000 1.398 107 c CB 0.912 43.444 42.510 0.037 0.000 2.047 107 c HN 0.627 nan 8.230 nan 0.000 0.465 108 K N 2.689 123.304 120.400 0.359 0.000 2.491 108 K HA 0.293 4.612 4.320 -0.000 0.000 0.279 108 K C 1.241 177.900 176.600 0.098 0.000 1.026 108 K CA 1.519 57.939 56.287 0.221 0.000 1.070 108 K CB 0.335 32.893 32.500 0.097 0.000 0.887 108 K HN 1.520 nan 8.250 nan 0.000 0.481 109 G N 3.641 112.476 108.800 0.059 0.000 2.176 109 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 109 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 109 G C 0.663 175.555 174.900 -0.014 0.000 0.979 109 G CA 0.568 45.669 45.100 0.002 0.000 0.641 109 G HN 0.593 nan 8.290 nan 0.000 0.530 110 M N -0.242 119.369 119.600 0.017 0.000 2.279 110 M HA 0.444 4.924 4.480 -0.000 0.000 0.299 110 M C 1.439 177.732 176.300 -0.012 0.000 0.970 110 M CA 0.785 56.078 55.300 -0.011 0.000 1.065 110 M CB 1.181 33.771 32.600 -0.017 0.000 1.669 110 M HN 1.404 nan 8.290 nan 0.000 0.582 111 G N 1.831 110.648 108.800 0.029 0.000 2.642 111 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.231 111 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.231 111 G C -0.330 174.507 174.900 -0.105 0.000 1.338 111 G CA -0.490 44.622 45.100 0.020 0.000 0.883 111 G HN 0.645 nan 8.290 nan 0.000 0.570 112 A N -1.040 121.702 122.820 -0.129 0.000 2.477 112 A HA 0.502 4.822 4.320 -0.000 0.000 0.246 112 A C 0.789 178.162 177.584 -0.351 0.000 1.078 112 A CA 0.864 52.748 52.037 -0.254 0.000 0.770 112 A CB -0.126 18.785 19.000 -0.147 0.000 1.011 112 A HN 1.784 nan 8.150 nan 0.000 0.494 113 c N 1.995 120.220 118.600 -0.626 0.000 2.350 113 c HA 0.466 5.035 4.570 -0.000 0.000 0.348 113 c C 1.911 175.761 174.090 -0.400 0.000 1.260 113 c CA 0.110 56.026 56.329 -0.687 0.000 1.966 113 c CB 0.711 42.316 42.510 -1.509 0.000 2.380 113 c HN 0.997 nan 8.230 nan 0.000 0.535 114 S N 1.654 117.246 115.700 -0.181 0.000 2.528 114 S HA -0.034 4.436 4.470 -0.000 0.000 0.219 114 S C 0.475 175.111 174.600 0.061 0.000 0.985 114 S CA 0.001 58.173 58.200 -0.047 0.000 0.914 114 S CB -0.369 62.816 63.200 -0.024 0.000 0.776 114 S HN 0.902 nan 8.310 nan 0.000 0.526 115 N N 1.607 120.384 118.700 0.128 0.000 2.495 115 N HA 0.254 4.994 4.740 -0.000 0.000 0.280 115 N C -0.756 175.012 175.510 0.430 0.000 1.168 115 N CA -0.438 52.773 53.050 0.267 0.000 0.978 115 N CB 1.290 39.958 38.487 0.303 0.000 1.191 115 N HN 0.072 nan 8.380 nan 0.000 0.497 116 S N -0.464 115.436 115.700 0.334 0.000 2.548 116 S HA 0.034 4.503 4.470 -0.000 0.000 0.277 116 S C 0.991 175.732 174.600 0.234 0.000 1.315 116 S CA -0.424 57.930 58.200 0.257 0.000 1.050 116 S CB 0.347 63.626 63.200 0.132 0.000 0.918 116 S HN 0.544 nan 8.310 nan 0.000 0.497 117 Q N 3.047 122.848 119.800 0.001 0.000 2.369 117 Q HA 0.026 4.366 4.340 -0.000 0.000 0.206 117 Q C 1.523 177.491 176.000 -0.053 0.000 0.963 117 Q CA 0.928 56.611 55.803 -0.200 0.000 0.894 117 Q CB -0.058 28.404 28.738 -0.460 0.000 0.965 117 Q HN 0.871 nan 8.270 nan 0.000 0.475 118 G N 0.905 109.701 108.800 -0.006 0.000 3.337 118 G HA2 0.256 4.216 3.960 -0.000 0.000 0.246 118 G HA3 0.256 4.216 3.960 -0.000 0.000 0.246 118 G C 0.527 175.404 174.900 -0.039 0.000 1.131 118 G CA -0.257 44.834 45.100 -0.016 0.000 0.773 118 G HN 0.254 nan 8.290 nan 0.000 0.544 119 I N -2.410 118.111 120.570 -0.081 0.000 2.924 119 I HA 0.851 5.021 4.170 -0.000 0.000 0.316 119 I C 0.366 176.281 176.117 -0.337 0.000 1.014 119 I CA -1.486 59.694 61.300 -0.200 0.000 1.106 119 I CB 1.752 39.606 38.000 -0.242 0.000 1.311 119 I HN -0.064 nan 8.210 nan 0.000 0.502 120 A N 2.533 125.158 122.820 -0.324 0.000 2.425 120 A HA 0.518 4.838 4.320 -0.000 0.000 0.249 120 A C -1.274 175.962 177.584 -0.581 0.000 1.084 120 A CA 0.151 51.936 52.037 -0.421 0.000 0.781 120 A CB -0.107 18.591 19.000 -0.504 0.000 1.019 120 A HN 0.625 nan 8.150 nan 0.000 0.490 121 Y N -0.095 120.064 120.300 -0.234 0.000 2.462 121 Y HA 0.418 4.968 4.550 -0.001 0.000 0.346 121 Y C -0.186 175.566 175.900 -0.247 0.000 0.976 121 Y CA -0.489 57.597 58.100 -0.023 0.000 1.044 121 Y CB 1.505 40.012 38.460 0.079 0.000 1.230 121 Y HN 0.692 nan 8.280 nan 0.000 0.455 122 W N 2.404 123.715 121.300 0.019 0.000 2.433 122 W HA 0.563 5.223 4.660 -0.000 0.000 0.315 122 W C -0.011 176.430 176.519 -0.130 0.000 1.087 122 W CA -0.494 56.705 57.345 -0.243 0.000 1.205 122 W CB 2.079 31.326 29.460 -0.356 0.000 1.288 122 W HN 0.484 nan 8.180 nan 0.000 0.504 123 S N 0.664 116.298 115.700 -0.110 0.000 2.578 123 S HA 0.216 4.686 4.470 -0.000 0.000 0.272 123 S C 0.180 174.798 174.600 0.030 0.000 1.145 123 S CA -0.306 57.940 58.200 0.076 0.000 0.835 123 S CB 1.098 64.369 63.200 0.118 0.000 1.104 123 S HN 0.439 nan 8.310 nan 0.000 0.458 124 T N -0.448 114.193 114.554 0.145 0.000 3.163 124 T HA 0.210 4.559 4.350 -0.000 0.000 0.252 124 T C 0.884 175.638 174.700 0.090 0.000 1.056 124 T CA 0.655 62.823 62.100 0.114 0.000 0.947 124 T CB -0.240 68.710 68.868 0.137 0.000 1.016 124 T HN 0.560 nan 8.240 nan 0.000 0.554 125 D N 1.611 122.058 120.400 0.079 0.000 2.182 125 D HA -0.040 4.599 4.640 -0.000 0.000 0.201 125 D C 0.408 176.710 176.300 0.004 0.000 0.986 125 D CA 0.740 54.786 54.000 0.077 0.000 0.847 125 D CB -0.286 40.629 40.800 0.191 0.000 0.942 125 D HN 0.474 nan 8.370 nan 0.000 0.467 126 L N 0.685 121.935 121.223 0.045 0.000 2.334 126 L HA 0.184 4.524 4.340 -0.000 0.000 0.286 126 L C -0.190 176.891 176.870 0.352 0.000 1.108 126 L CA -0.460 54.439 54.840 0.098 0.000 0.875 126 L CB -0.295 41.999 42.059 0.392 0.000 1.246 126 L HN 0.054 nan 8.230 nan 0.000 0.439 127 F N 1.445 121.522 119.950 0.212 0.000 3.034 127 F HA -0.267 4.260 4.527 -0.000 0.000 0.286 127 F C 1.602 177.527 175.800 0.209 0.000 0.804 127 F CA 0.831 58.961 58.000 0.217 0.000 1.161 127 F CB -2.112 37.057 39.000 0.283 0.000 1.317 127 F HN 0.745 nan 8.300 nan 0.000 0.453 128 G N -0.698 108.257 108.800 0.259 0.000 2.189 128 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.267 128 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.267 128 G C 0.125 175.154 174.900 0.214 0.000 0.975 128 G CA 0.107 45.327 45.100 0.201 0.000 0.644 128 G HN 0.736 nan 8.290 nan 0.000 0.537 129 F N 1.490 121.476 119.950 0.059 0.000 2.424 129 F HA 0.624 5.151 4.527 -0.000 0.000 0.356 129 F C 0.405 176.131 175.800 -0.124 0.000 1.110 129 F CA -2.134 55.791 58.000 -0.125 0.000 1.161 129 F CB 0.416 39.108 39.000 -0.514 0.000 1.115 129 F HN 0.162 nan 8.300 nan 0.000 0.507 130 Y N 6.546 126.381 120.300 -0.776 0.000 2.587 130 Y HA 0.375 4.925 4.550 -0.001 0.000 0.344 130 Y C 0.186 175.685 175.900 -0.670 0.000 1.061 130 Y CA 0.567 58.348 58.100 -0.532 0.000 1.370 130 Y CB -0.039 38.219 38.460 -0.337 0.000 1.163 130 Y HN 0.813 nan 8.280 nan 0.000 0.527 131 T N 2.347 116.475 114.554 -0.710 0.000 2.630 131 T HA 0.354 4.703 4.350 -0.000 0.000 0.300 131 T C -1.044 173.250 174.700 -0.677 0.000 1.261 131 T CA -0.205 61.553 62.100 -0.570 0.000 1.060 131 T CB 0.895 69.587 68.868 -0.293 0.000 1.670 131 T HN 0.464 nan 8.240 nan 0.000 0.473 132 T N 1.557 115.731 114.554 -0.635 0.000 3.029 132 T HA 0.500 4.850 4.350 -0.000 0.000 0.346 132 T C -2.382 172.045 174.700 -0.455 0.000 1.211 132 T CA -1.485 60.165 62.100 -0.750 0.000 1.009 132 T CB 0.929 69.253 68.868 -0.908 0.000 1.084 132 T HN 0.234 nan 8.240 nan 0.000 0.536 133 P HA -0.060 nan 4.420 nan 0.000 0.226 133 P C 1.841 178.873 177.300 -0.446 0.000 1.153 133 P CA 0.714 63.458 63.100 -0.592 0.000 0.777 133 P CB -0.124 30.801 31.700 -1.292 0.000 0.794 134 T N -3.291 111.059 114.554 -0.340 0.000 2.881 134 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 134 T C 0.757 175.430 174.700 -0.045 0.000 1.068 134 T CA 0.773 62.836 62.100 -0.063 0.000 1.131 134 T CB -0.820 68.030 68.868 -0.030 0.000 0.871 134 T HN 0.188 nan 8.240 nan 0.000 0.479 135 N N -0.168 118.478 118.700 -0.090 0.000 2.699 135 N HA 0.471 5.210 4.740 -0.000 0.000 0.271 135 N C -1.753 173.788 175.510 0.052 0.000 1.216 135 N CA -0.618 52.445 53.050 0.021 0.000 0.844 135 N CB 1.660 40.158 38.487 0.018 0.000 1.462 135 N HN 0.215 nan 8.380 nan 0.000 0.555 136 V N 0.778 120.752 119.914 0.100 0.000 3.174 136 V HA 0.557 4.677 4.120 -0.000 0.000 0.280 136 V C -1.433 174.715 176.094 0.091 0.000 1.554 136 V CA -0.222 62.174 62.300 0.159 0.000 1.016 136 V CB 2.246 34.168 31.823 0.165 0.000 1.197 136 V HN 0.726 nan 8.190 nan 0.000 0.453 137 T N 6.059 120.728 114.554 0.191 0.000 2.824 137 T HA 0.792 5.142 4.350 -0.000 0.000 0.282 137 T C -0.875 173.881 174.700 0.094 0.000 0.993 137 T CA -0.301 61.844 62.100 0.075 0.000 0.967 137 T CB 1.175 70.150 68.868 0.178 0.000 0.960 137 T HN 0.969 nan 8.240 nan 0.000 0.441 138 L N 0.382 121.575 121.223 -0.049 0.000 2.354 138 L HA 0.865 5.204 4.340 -0.000 0.000 0.264 138 L C -0.469 176.224 176.870 -0.295 0.000 1.008 138 L CA -0.866 53.843 54.840 -0.218 0.000 0.819 138 L CB 1.732 43.526 42.059 -0.443 0.000 1.339 138 L HN 0.567 nan 8.230 nan 0.000 0.420 139 E N 2.830 122.842 120.200 -0.314 0.000 2.216 139 E HA 0.503 4.853 4.350 -0.000 0.000 0.260 139 E C -1.594 174.845 176.600 -0.268 0.000 0.880 139 E CA -0.654 55.578 56.400 -0.280 0.000 0.765 139 E CB 1.375 31.005 29.700 -0.117 0.000 1.174 139 E HN 0.825 nan 8.360 nan 0.000 0.417 140 M N 3.373 122.834 119.600 -0.232 0.000 2.157 140 M HA 0.312 4.792 4.480 -0.000 0.000 0.354 140 M C -0.235 175.999 176.300 -0.111 0.000 1.170 140 M CA -0.587 54.577 55.300 -0.226 0.000 1.060 140 M CB 1.511 33.987 32.600 -0.207 0.000 1.615 140 M HN 0.460 nan 8.290 nan 0.000 0.460 141 T N 0.039 114.530 114.554 -0.105 0.000 2.906 141 T HA 0.980 5.329 4.350 -0.000 0.000 0.295 141 T C -0.163 174.541 174.700 0.007 0.000 1.061 141 T CA -0.640 61.440 62.100 -0.033 0.000 1.000 141 T CB 2.436 71.177 68.868 -0.210 0.000 1.103 141 T HN 0.977 nan 8.240 nan 0.000 0.486 142 G N 0.251 109.144 108.800 0.154 0.000 2.325 142 G HA2 0.486 4.446 3.960 -0.000 0.000 0.295 142 G HA3 0.486 4.446 3.960 -0.000 0.000 0.295 142 G C -2.443 172.647 174.900 0.318 0.000 1.274 142 G CA -0.982 44.264 45.100 0.245 0.000 0.857 142 G HN 0.714 nan 8.290 nan 0.000 0.499 143 Y N -0.628 119.973 120.300 0.503 0.000 2.376 143 Y HA 0.618 5.167 4.550 -0.001 0.000 0.340 143 Y C -0.474 175.782 175.900 0.594 0.000 0.965 143 Y CA -0.665 57.779 58.100 0.575 0.000 1.078 143 Y CB 2.366 41.255 38.460 0.716 0.000 1.193 143 Y HN 0.542 nan 8.280 nan 0.000 0.452 144 F N 4.922 125.193 119.950 0.534 0.000 2.411 144 F HA 0.501 5.028 4.527 -0.001 0.000 0.350 144 F C -1.026 175.039 175.800 0.442 0.000 1.114 144 F CA -0.906 57.370 58.000 0.460 0.000 1.135 144 F CB 0.648 39.854 39.000 0.345 0.000 1.120 144 F HN 0.398 nan 8.300 nan 0.000 0.495 145 L N 9.921 131.100 121.223 -0.073 0.000 2.283 145 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 145 L C -2.447 174.284 176.870 -0.231 0.000 1.033 145 L CA -2.454 52.308 54.840 -0.130 0.000 0.848 145 L CB 0.519 42.474 42.059 -0.174 0.000 1.226 145 L HN 0.342 nan 8.230 nan 0.000 0.429 146 P HA 0.234 nan 4.420 nan 0.000 0.276 146 P C -2.395 174.975 177.300 0.116 0.000 1.253 146 P CA -1.328 61.813 63.100 0.069 0.000 0.766 146 P CB 0.601 32.292 31.700 -0.014 0.000 0.845 147 P HA -0.031 nan 4.420 nan 0.000 0.227 147 P C 0.026 177.406 177.300 0.133 0.000 1.161 147 P CA 1.107 64.264 63.100 0.095 0.000 0.788 147 P CB 0.726 32.463 31.700 0.061 0.000 0.822 148 Q N -0.833 119.101 119.800 0.223 0.000 2.375 148 Q HA 0.410 4.750 4.340 -0.000 0.000 0.271 148 Q C -0.663 175.439 176.000 0.169 0.000 1.074 148 Q CA -0.596 55.295 55.803 0.146 0.000 0.808 148 Q CB 1.775 30.548 28.738 0.058 0.000 1.327 148 Q HN -0.247 nan 8.270 nan 0.000 0.441 149 T N 1.528 116.131 114.554 0.081 0.000 2.814 149 T HA 0.594 4.944 4.350 -0.000 0.000 0.297 149 T C 0.159 174.726 174.700 -0.221 0.000 0.956 149 T CA 0.499 62.583 62.100 -0.027 0.000 1.123 149 T CB 0.583 69.496 68.868 0.075 0.000 0.902 149 T HN 0.818 nan 8.240 nan 0.000 0.528 150 G N 2.078 110.526 108.800 -0.585 0.000 2.351 150 G HA2 0.267 4.227 3.960 -0.000 0.000 0.279 150 G HA3 0.267 4.227 3.960 -0.000 0.000 0.279 150 G C -1.075 173.276 174.900 -0.915 0.000 1.297 150 G CA -0.933 43.637 45.100 -0.884 0.000 0.886 150 G HN 0.559 nan 8.290 nan 0.000 0.493 151 S N 0.053 115.443 115.700 -0.516 0.000 2.499 151 S HA 0.605 5.075 4.470 -0.000 0.000 0.275 151 S C -1.190 173.225 174.600 -0.308 0.000 1.257 151 S CA -0.004 58.051 58.200 -0.242 0.000 1.050 151 S CB 0.394 63.560 63.200 -0.055 0.000 0.937 151 S HN 0.383 nan 8.310 nan 0.000 0.490 152 Y N 1.327 121.462 120.300 -0.275 0.000 2.335 152 Y HA 0.346 4.895 4.550 -0.001 0.000 0.338 152 Y C 0.700 176.388 175.900 -0.354 0.000 0.977 152 Y CA -0.741 57.136 58.100 -0.372 0.000 1.114 152 Y CB 1.559 39.721 38.460 -0.495 0.000 1.182 152 Y HN 0.408 nan 8.280 nan 0.000 0.463 153 T N 5.334 119.716 114.554 -0.287 0.000 2.821 153 T HA 0.413 4.762 4.350 -0.000 0.000 0.307 153 T C -0.625 173.897 174.700 -0.297 0.000 1.034 153 T CA -0.566 61.416 62.100 -0.196 0.000 0.953 153 T CB -0.323 68.466 68.868 -0.132 0.000 0.968 153 T HN 0.205 nan 8.240 nan 0.000 0.462 154 F N 1.873 121.752 119.950 -0.119 0.000 2.389 154 F HA 0.574 5.101 4.527 -0.001 0.000 0.337 154 F C 1.118 176.810 175.800 -0.179 0.000 1.112 154 F CA -0.200 57.714 58.000 -0.143 0.000 1.192 154 F CB 1.258 40.131 39.000 -0.213 0.000 1.185 154 F HN 0.396 nan 8.300 nan 0.000 0.552 155 S N 2.165 117.872 115.700 0.012 0.000 2.546 155 S HA 0.689 5.158 4.470 -0.000 0.000 0.274 155 S C -1.582 173.029 174.600 0.017 0.000 1.121 155 S CA -0.606 57.561 58.200 -0.056 0.000 0.887 155 S CB 0.583 63.784 63.200 0.001 0.000 1.094 155 S HN 0.273 nan 8.310 nan 0.000 0.474 156 F N 2.543 122.521 119.950 0.047 0.000 2.427 156 F HA 0.588 5.115 4.527 -0.000 0.000 0.346 156 F C 1.166 176.976 175.800 0.016 0.000 1.120 156 F CA -1.133 56.882 58.000 0.026 0.000 1.033 156 F CB 1.236 40.239 39.000 0.005 0.000 1.126 156 F HN 0.769 nan 8.300 nan 0.000 0.462 157 A N 2.011 124.952 122.820 0.202 0.000 1.930 157 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 157 A C 1.073 178.705 177.584 0.079 0.000 1.175 157 A CA 1.898 53.997 52.037 0.104 0.000 0.627 157 A CB -0.240 18.801 19.000 0.069 0.000 0.815 157 A HN 0.676 nan 8.150 nan 0.000 0.443 158 T N -2.939 111.658 114.554 0.072 0.000 2.762 158 T HA 0.516 4.866 4.350 -0.000 0.000 0.301 158 T C -2.030 172.664 174.700 -0.009 0.000 1.299 158 T CA -0.227 61.892 62.100 0.032 0.000 1.005 158 T CB 1.553 70.421 68.868 0.001 0.000 1.377 158 T HN 0.282 nan 8.240 nan 0.000 0.504 159 V N 3.154 123.043 119.914 -0.041 0.000 2.569 159 V HA 0.625 4.745 4.120 -0.000 0.000 0.301 159 V C -1.351 174.692 176.094 -0.084 0.000 1.044 159 V CA -0.708 61.527 62.300 -0.108 0.000 0.874 159 V CB 1.723 33.461 31.823 -0.142 0.000 1.002 159 V HN 0.896 nan 8.190 nan 0.000 0.424 160 D N 2.934 123.318 120.400 -0.028 0.000 2.386 160 D HA 0.347 4.987 4.640 -0.000 0.000 0.247 160 D C -0.115 176.202 176.300 0.028 0.000 1.336 160 D CA -0.198 53.789 54.000 -0.021 0.000 0.976 160 D CB 1.974 42.798 40.800 0.040 0.000 1.257 160 D HN 0.476 nan 8.370 nan 0.000 0.570 161 D N 1.161 121.398 120.400 -0.272 0.000 2.525 161 D HA 0.044 4.684 4.640 -0.000 0.000 0.248 161 D C -0.136 175.776 176.300 -0.646 0.000 1.000 161 D CA 0.356 54.086 54.000 -0.451 0.000 0.923 161 D CB 0.858 41.317 40.800 -0.567 0.000 1.101 161 D HN 0.259 nan 8.370 nan 0.000 0.493 162 S N -0.750 114.490 115.700 -0.768 0.000 2.536 162 S HA 0.674 5.144 4.470 -0.000 0.000 0.271 162 S C -1.756 172.547 174.600 -0.495 0.000 1.134 162 S CA -0.430 57.368 58.200 -0.670 0.000 0.897 162 S CB 1.793 64.446 63.200 -0.911 0.000 1.094 162 S HN 0.215 nan 8.310 nan 0.000 0.473 163 A N 2.520 125.137 122.820 -0.339 0.000 2.605 163 A HA 0.789 5.109 4.320 -0.000 0.000 0.294 163 A C -1.554 175.957 177.584 -0.122 0.000 1.062 163 A CA -0.668 51.214 52.037 -0.259 0.000 0.682 163 A CB 0.845 19.598 19.000 -0.411 0.000 1.278 163 A HN 1.401 nan 8.150 nan 0.000 0.410 164 I N -1.209 119.301 120.570 -0.099 0.000 2.934 164 I HA 0.897 5.066 4.170 -0.000 0.000 0.306 164 I C -1.072 175.105 176.117 0.101 0.000 1.110 164 I CA -1.014 60.203 61.300 -0.138 0.000 1.019 164 I CB 2.034 39.566 38.000 -0.781 0.000 1.227 164 I HN 0.733 nan 8.210 nan 0.000 0.434 165 L N 2.823 124.069 121.223 0.038 0.000 2.409 165 L HA 0.813 5.153 4.340 -0.000 0.000 0.272 165 L C -1.112 175.735 176.870 -0.038 0.000 0.980 165 L CA 0.080 54.902 54.840 -0.031 0.000 0.826 165 L CB 1.940 43.859 42.059 -0.234 0.000 1.268 165 L HN 0.840 nan 8.230 nan 0.000 0.407 166 S N 3.153 118.835 115.700 -0.031 0.000 2.521 166 S HA 0.773 5.242 4.470 -0.000 0.000 0.295 166 S C -1.072 173.438 174.600 -0.150 0.000 1.098 166 S CA -0.550 57.638 58.200 -0.020 0.000 0.999 166 S CB 2.145 65.407 63.200 0.103 0.000 1.034 166 S HN 0.375 nan 8.310 nan 0.000 0.483 167 V N 1.775 121.586 119.914 -0.171 0.000 2.588 167 V HA 0.961 5.081 4.120 -0.000 0.000 0.304 167 V C 0.279 176.328 176.094 -0.074 0.000 1.042 167 V CA -0.144 62.043 62.300 -0.188 0.000 0.877 167 V CB 1.073 32.716 31.823 -0.301 0.000 0.996 167 V HN 1.261 nan 8.190 nan 0.000 0.425 168 G N 2.737 111.504 108.800 -0.056 0.000 2.528 168 G HA2 0.414 4.374 3.960 -0.000 0.000 0.681 168 G HA3 0.414 4.374 3.960 -0.000 0.000 0.681 168 G C -0.090 174.726 174.900 -0.140 0.000 1.340 168 G CA -0.450 44.648 45.100 -0.003 0.000 0.855 168 G HN 1.294 nan 8.290 nan 0.000 0.649 169 G N -0.348 108.374 108.800 -0.129 0.000 2.321 169 G HA2 0.525 4.485 3.960 -0.000 0.000 0.237 169 G HA3 0.525 4.485 3.960 -0.000 0.000 0.237 169 G C 1.203 176.046 174.900 -0.095 0.000 1.282 169 G CA 1.359 46.373 45.100 -0.144 0.000 0.886 169 G HN 2.139 nan 8.290 nan 0.000 0.528 170 S N 0.551 116.200 115.700 -0.084 0.000 3.127 170 S HA -0.216 4.253 4.470 -0.000 0.000 0.281 170 S C 1.222 175.789 174.600 -0.054 0.000 1.293 170 S CA 1.314 59.484 58.200 -0.050 0.000 1.156 170 S CB -1.601 61.575 63.200 -0.039 0.000 1.389 170 S HN 0.674 nan 8.310 nan 0.000 0.672 171 I N -0.677 119.849 120.570 -0.074 0.000 3.650 171 I HA 0.257 4.427 4.170 -0.000 0.000 0.261 171 I C 2.293 178.387 176.117 -0.038 0.000 1.154 171 I CA 0.692 61.956 61.300 -0.061 0.000 1.418 171 I CB -0.533 37.430 38.000 -0.060 0.000 1.539 171 I HN 0.261 nan 8.210 nan 0.000 0.449 172 A N 1.539 124.299 122.820 -0.100 0.000 1.855 172 A HA 0.155 4.475 4.320 -0.000 0.000 0.213 172 A C 0.625 178.261 177.584 0.086 0.000 1.195 172 A CA 1.425 53.425 52.037 -0.061 0.000 0.610 172 A CB -0.247 18.613 19.000 -0.233 0.000 0.837 172 A HN 0.512 nan 8.150 nan 0.000 0.444 173 F N -3.996 115.936 119.950 -0.031 0.000 2.978 173 F HA 0.597 5.124 4.527 -0.001 0.000 0.324 173 F C -1.279 174.506 175.800 -0.026 0.000 1.157 173 F CA -1.509 56.472 58.000 -0.031 0.000 0.879 173 F CB 0.558 39.531 39.000 -0.045 0.000 1.364 173 F HN -0.177 nan 8.300 nan 0.000 0.465 174 E N 0.852 121.224 120.200 0.287 0.000 2.301 174 E HA 0.275 4.625 4.350 -0.000 0.000 0.275 174 E C -0.639 176.115 176.600 0.257 0.000 1.030 174 E CA -0.477 56.019 56.400 0.160 0.000 0.852 174 E CB 1.610 31.378 29.700 0.114 0.000 1.060 174 E HN 0.736 nan 8.360 nan 0.000 0.401 175 c N 1.325 120.009 118.600 0.141 0.000 2.465 175 c HA -0.100 4.469 4.570 -0.000 0.000 0.402 175 c C 1.370 175.591 174.090 0.217 0.000 1.448 175 c CA -0.217 56.235 56.329 0.206 0.000 1.589 175 c CB -1.311 41.249 42.510 0.084 0.000 2.535 175 c HN 0.924 nan 8.230 nan 0.000 0.600 176 c N 1.882 120.664 118.600 0.302 0.000 4.326 176 c HA -0.195 4.374 4.570 -0.000 0.000 0.284 176 c C 1.145 175.339 174.090 0.174 0.000 1.419 176 c CA 1.123 57.555 56.329 0.171 0.000 1.920 176 c CB -2.499 40.024 42.510 0.021 0.000 1.306 176 c HN 1.159 nan 8.230 nan 0.000 0.786 177 A N -1.099 121.865 122.820 0.240 0.000 2.806 177 A HA 0.398 4.717 4.320 -0.000 0.000 0.266 177 A C 1.039 178.622 177.584 -0.002 0.000 0.926 177 A CA 0.707 52.818 52.037 0.124 0.000 1.068 177 A CB -0.062 19.007 19.000 0.116 0.000 1.189 177 A HN 0.636 nan 8.150 nan 0.000 0.481 178 Q N 0.572 120.293 119.800 -0.132 0.000 2.181 178 Q HA -0.205 4.135 4.340 -0.000 0.000 0.205 178 Q C 1.035 176.756 176.000 -0.465 0.000 0.980 178 Q CA 2.141 57.497 55.803 -0.744 0.000 0.862 178 Q CB 0.037 28.515 28.738 -0.434 0.000 0.905 178 Q HN 0.807 nan 8.270 nan 0.000 0.429 179 E N -0.152 119.936 120.200 -0.187 0.000 2.489 179 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 179 E C 0.079 176.638 176.600 -0.069 0.000 1.057 179 E CA -0.233 56.101 56.400 -0.110 0.000 0.866 179 E CB 0.375 30.047 29.700 -0.047 0.000 0.916 179 E HN 0.317 nan 8.360 nan 0.000 0.500 180 Q N 1.243 121.002 119.800 -0.069 0.000 2.443 180 Q HA 0.191 4.530 4.340 -0.000 0.000 0.232 180 Q C -2.072 173.916 176.000 -0.020 0.000 1.026 180 Q CA -1.632 54.154 55.803 -0.027 0.000 0.924 180 Q CB -0.383 28.351 28.738 -0.007 0.000 1.256 180 Q HN -0.004 nan 8.270 nan 0.000 0.519 181 P HA 0.068 nan 4.420 nan 0.000 0.268 181 P C -2.300 174.984 177.300 -0.026 0.000 1.208 181 P CA -0.681 62.407 63.100 -0.020 0.000 0.777 181 P CB -0.442 31.239 31.700 -0.031 0.000 0.875 182 P HA 0.061 nan 4.420 nan 0.000 0.269 182 P C 0.112 177.398 177.300 -0.023 0.000 1.209 182 P CA 0.075 63.176 63.100 0.002 0.000 0.776 182 P CB 0.364 32.035 31.700 -0.048 0.000 0.876 183 I N -0.454 120.128 120.570 0.019 0.000 3.211 183 I HA 0.259 4.429 4.170 -0.000 0.000 0.297 183 I C 1.209 177.266 176.117 -0.099 0.000 1.095 183 I CA -0.447 60.825 61.300 -0.046 0.000 1.239 183 I CB 0.357 38.357 38.000 -0.000 0.000 1.455 183 I HN 0.337 nan 8.210 nan 0.000 0.630 184 T N -1.219 113.208 114.554 -0.212 0.000 3.086 184 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 184 T C 0.876 175.539 174.700 -0.061 0.000 1.074 184 T CA 0.014 61.915 62.100 -0.332 0.000 0.988 184 T CB -0.439 68.085 68.868 -0.573 0.000 0.988 184 T HN 0.634 nan 8.240 nan 0.000 0.530 185 S N 2.628 118.297 115.700 -0.052 0.000 2.546 185 S HA 0.166 4.636 4.470 -0.000 0.000 0.290 185 S C 1.226 175.716 174.600 -0.184 0.000 1.290 185 S CA 0.232 58.376 58.200 -0.094 0.000 1.069 185 S CB 0.262 63.406 63.200 -0.092 0.000 0.846 185 S HN 0.641 nan 8.310 nan 0.000 0.495 186 T N 1.612 115.965 114.554 -0.333 0.000 3.215 186 T HA 0.220 4.569 4.350 -0.000 0.000 0.271 186 T C 0.335 174.396 174.700 -1.065 0.000 1.012 186 T CA -0.532 61.059 62.100 -0.849 0.000 0.899 186 T CB -0.415 68.217 68.868 -0.392 0.000 1.089 186 T HN 0.484 nan 8.240 nan 0.000 0.552 187 N N 1.846 120.188 118.700 -0.596 0.000 3.303 187 N HA 0.198 4.938 4.740 -0.000 0.000 0.304 187 N C -0.993 174.365 175.510 -0.253 0.000 1.302 187 N CA -1.089 51.758 53.050 -0.339 0.000 1.213 187 N CB -1.029 37.357 38.487 -0.168 0.000 1.481 187 N HN 0.294 nan 8.380 nan 0.000 0.546 188 F N -0.362 119.594 119.950 0.009 0.000 2.518 188 F HA 0.098 4.625 4.527 -0.000 0.000 0.359 188 F C 2.170 177.948 175.800 -0.037 0.000 1.118 188 F CA -0.241 57.752 58.000 -0.012 0.000 1.287 188 F CB 0.185 39.188 39.000 0.005 0.000 1.132 188 F HN 0.103 nan 8.300 nan 0.000 0.587 189 T N 2.402 117.028 114.554 0.120 0.000 2.770 189 T HA 0.097 4.447 4.350 -0.000 0.000 0.263 189 T C 0.772 175.463 174.700 -0.014 0.000 1.039 189 T CA 1.017 63.120 62.100 0.005 0.000 1.142 189 T CB -0.120 68.682 68.868 -0.109 0.000 0.868 189 T HN 0.273 nan 8.240 nan 0.000 0.435 190 I N 2.082 122.617 120.570 -0.057 0.000 2.389 190 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 190 I C -0.521 175.586 176.117 -0.017 0.000 0.999 190 I CA -0.896 60.335 61.300 -0.114 0.000 1.129 190 I CB 1.469 39.200 38.000 -0.448 0.000 1.288 190 I HN -0.038 nan 8.210 nan 0.000 0.444 191 N N 5.199 123.921 118.700 0.036 0.000 2.558 191 N HA 0.277 5.017 4.740 -0.000 0.000 0.233 191 N C 0.337 175.853 175.510 0.010 0.000 1.038 191 N CA -0.194 52.862 53.050 0.009 0.000 0.934 191 N CB 1.481 40.049 38.487 0.135 0.000 1.175 191 N HN 0.838 nan 8.380 nan 0.000 0.512 192 G N 3.474 112.280 108.800 0.010 0.000 3.805 192 G HA2 0.202 4.162 3.960 -0.000 0.000 0.290 192 G HA3 0.202 4.162 3.960 -0.000 0.000 0.290 192 G C 0.562 175.398 174.900 -0.107 0.000 1.077 192 G CA -0.317 44.809 45.100 0.044 0.000 0.852 192 G HN 0.563 nan 8.290 nan 0.000 0.531 193 I N 0.960 121.439 120.570 -0.152 0.000 2.683 193 I HA 0.013 4.183 4.170 -0.000 0.000 0.286 193 I C 0.886 176.878 176.117 -0.208 0.000 1.175 193 I CA -0.089 61.087 61.300 -0.207 0.000 1.429 193 I CB 0.849 38.752 38.000 -0.161 0.000 1.371 193 I HN -0.006 nan 8.210 nan 0.000 0.569 194 K N 8.480 128.692 120.400 -0.312 0.000 2.430 194 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 194 K C -2.293 174.165 176.600 -0.237 0.000 1.063 194 K CA -1.037 55.076 56.287 -0.289 0.000 1.071 194 K CB 0.333 32.577 32.500 -0.427 0.000 0.899 194 K HN 0.184 nan 8.250 nan 0.000 0.473 195 P HA -0.065 nan 4.420 nan 0.000 0.268 195 P C -0.251 177.025 177.300 -0.040 0.000 1.205 195 P CA -0.090 62.975 63.100 -0.059 0.000 0.771 195 P CB 0.420 32.129 31.700 0.016 0.000 0.858 196 W N 1.647 122.975 121.300 0.046 0.000 2.338 196 W HA -0.195 4.465 4.660 -0.001 0.000 0.304 196 W C 2.441 178.981 176.519 0.036 0.000 1.212 196 W CA 2.027 59.400 57.345 0.046 0.000 1.264 196 W CB -1.404 28.080 29.460 0.039 0.000 1.142 196 W HN 0.382 nan 8.180 nan 0.000 0.512 197 D N -0.283 120.273 120.400 0.261 0.000 2.403 197 D HA 0.198 4.838 4.640 -0.000 0.000 0.227 197 D C 1.822 178.185 176.300 0.105 0.000 0.995 197 D CA 1.249 55.342 54.000 0.156 0.000 0.928 197 D CB -1.168 39.703 40.800 0.118 0.000 0.887 197 D HN 0.385 nan 8.370 nan 0.000 0.529 198 G N -1.970 106.889 108.800 0.097 0.000 2.189 198 G HA2 0.062 4.022 3.960 -0.000 0.000 0.267 198 G HA3 0.062 4.022 3.960 -0.000 0.000 0.267 198 G C 1.034 175.953 174.900 0.032 0.000 0.975 198 G CA 1.296 46.430 45.100 0.058 0.000 0.644 198 G HN 1.583 nan 8.290 nan 0.000 0.537 199 S N -0.457 115.264 115.700 0.036 0.000 2.634 199 S HA 0.682 5.152 4.470 -0.000 0.000 0.254 199 S C 0.374 174.976 174.600 0.003 0.000 1.299 199 S CA 0.401 58.615 58.200 0.023 0.000 0.974 199 S CB 0.287 63.507 63.200 0.033 0.000 1.001 199 S HN 0.793 nan 8.310 nan 0.000 0.584 200 L N 1.912 123.136 121.223 0.002 0.000 2.334 200 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 200 L C -1.924 174.945 176.870 -0.002 0.000 1.075 200 L CA -1.844 52.991 54.840 -0.007 0.000 0.804 200 L CB 0.850 42.908 42.059 -0.002 0.000 1.174 200 L HN 0.421 nan 8.230 nan 0.000 0.438 201 P HA 0.076 nan 4.420 nan 0.000 0.264 201 P C 0.499 177.809 177.300 0.018 0.000 1.193 201 P CA -0.097 63.003 63.100 0.001 0.000 0.763 201 P CB 0.318 32.015 31.700 -0.004 0.000 0.810 202 T N 0.631 115.200 114.554 0.025 0.000 2.612 202 T HA -0.132 4.218 4.350 -0.000 0.000 0.259 202 T C 0.835 175.551 174.700 0.026 0.000 1.065 202 T CA 0.897 63.013 62.100 0.026 0.000 1.167 202 T CB -0.702 68.184 68.868 0.030 0.000 0.863 202 T HN 0.360 nan 8.240 nan 0.000 0.407 203 N N 1.875 120.592 118.700 0.029 0.000 2.457 203 N HA 0.320 5.059 4.740 -0.000 0.000 0.250 203 N C 0.035 175.559 175.510 0.023 0.000 0.982 203 N CA -1.063 52.001 53.050 0.023 0.000 0.941 203 N CB 0.591 39.091 38.487 0.021 0.000 1.120 203 N HN 0.675 nan 8.380 nan 0.000 0.505 204 I N 0.579 121.164 120.570 0.025 0.000 3.736 204 I HA 0.343 4.513 4.170 -0.000 0.000 0.338 204 I C -0.084 176.002 176.117 -0.051 0.000 1.558 204 I CA -0.503 60.815 61.300 0.030 0.000 1.147 204 I CB -0.084 37.996 38.000 0.135 0.000 1.275 204 I HN 0.288 nan 8.210 nan 0.000 0.454 205 T N -1.945 112.577 114.554 -0.053 0.000 2.916 205 T HA 0.885 5.235 4.350 -0.000 0.000 0.292 205 T C -0.190 174.480 174.700 -0.051 0.000 1.055 205 T CA -0.628 61.433 62.100 -0.066 0.000 1.009 205 T CB 2.200 71.049 68.868 -0.032 0.000 1.118 205 T HN 0.314 nan 8.240 nan 0.000 0.497 206 G N -0.037 108.747 108.800 -0.025 0.000 2.759 206 G HA2 0.544 4.503 3.960 -0.000 0.000 0.297 206 G HA3 0.544 4.503 3.960 -0.000 0.000 0.297 206 G C -1.244 173.697 174.900 0.069 0.000 1.434 206 G CA -0.605 44.500 45.100 0.010 0.000 0.980 206 G HN 0.851 nan 8.290 nan 0.000 0.531 207 T N 0.095 114.684 114.554 0.059 0.000 2.855 207 T HA 0.674 5.024 4.350 -0.000 0.000 0.281 207 T C -0.784 173.971 174.700 0.092 0.000 1.007 207 T CA -0.329 61.813 62.100 0.069 0.000 1.009 207 T CB 1.396 70.284 68.868 0.033 0.000 0.983 207 T HN 0.574 nan 8.240 nan 0.000 0.455 208 V N 4.942 124.924 119.914 0.113 0.000 2.686 208 V HA 0.394 4.513 4.120 -0.000 0.000 0.306 208 V C -1.158 174.981 176.094 0.075 0.000 1.065 208 V CA -1.125 61.227 62.300 0.087 0.000 0.894 208 V CB 1.771 33.620 31.823 0.043 0.000 1.004 208 V HN 0.907 nan 8.190 nan 0.000 0.424 209 Y N 5.283 125.572 120.300 -0.018 0.000 2.336 209 Y HA 0.667 5.217 4.550 -0.000 0.000 0.335 209 Y C 0.068 175.870 175.900 -0.163 0.000 1.046 209 Y CA -0.009 58.051 58.100 -0.067 0.000 1.198 209 Y CB 1.036 39.456 38.460 -0.067 0.000 1.182 209 Y HN 0.590 nan 8.280 nan 0.000 0.502 210 M N 6.030 125.346 119.600 -0.475 0.000 2.464 210 M HA 0.336 4.816 4.480 -0.000 0.000 0.308 210 M C -1.703 174.395 176.300 -0.337 0.000 1.127 210 M CA -0.753 54.283 55.300 -0.440 0.000 0.913 210 M CB 2.163 34.329 32.600 -0.723 0.000 1.689 210 M HN 0.486 nan 8.290 nan 0.000 0.445 211 Y N 0.885 121.358 120.300 0.289 0.000 2.328 211 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 211 Y C 0.623 176.795 175.900 0.453 0.000 1.008 211 Y CA -0.815 57.504 58.100 0.365 0.000 1.129 211 Y CB 1.221 39.883 38.460 0.335 0.000 1.185 211 Y HN 0.769 nan 8.280 nan 0.000 0.476 212 A N 2.297 125.360 122.820 0.406 0.000 2.565 212 A HA 0.381 4.700 4.320 -0.000 0.000 0.237 212 A C 1.432 179.142 177.584 0.211 0.000 1.053 212 A CA 0.942 53.137 52.037 0.263 0.000 0.755 212 A CB -0.880 18.225 19.000 0.175 0.000 0.980 212 A HN 1.531 nan 8.150 nan 0.000 0.506 213 G N 0.673 109.503 108.800 0.050 0.000 2.195 213 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 213 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 213 G C 0.035 174.739 174.900 -0.326 0.000 0.984 213 G CA 0.582 45.578 45.100 -0.173 0.000 0.633 213 G HN 0.826 nan 8.290 nan 0.000 0.525 214 Y N -0.268 120.036 120.300 0.007 0.000 2.320 214 Y HA 0.622 5.172 4.550 -0.001 0.000 0.324 214 Y C 0.477 176.329 175.900 -0.080 0.000 1.190 214 Y CA -0.773 57.303 58.100 -0.040 0.000 1.215 214 Y CB 0.748 39.182 38.460 -0.044 0.000 1.221 214 Y HN 0.139 nan 8.280 nan 0.000 0.486 215 Y N 1.942 122.328 120.300 0.144 0.000 2.383 215 Y HA 0.248 4.798 4.550 -0.001 0.000 0.344 215 Y C -0.932 175.122 175.900 0.256 0.000 0.986 215 Y CA -0.635 57.621 58.100 0.260 0.000 1.175 215 Y CB 0.154 38.673 38.460 0.099 0.000 1.152 215 Y HN 0.459 nan 8.280 nan 0.000 0.511 216 Y N 5.148 125.736 120.300 0.479 0.000 2.367 216 Y HA 0.315 4.865 4.550 -0.000 0.000 0.342 216 Y C -2.100 173.906 175.900 0.176 0.000 0.979 216 Y CA -2.832 55.441 58.100 0.289 0.000 1.161 216 Y CB 0.776 39.366 38.460 0.216 0.000 1.155 216 Y HN 0.467 nan 8.280 nan 0.000 0.503 217 P HA -0.049 nan 4.420 nan 0.000 0.264 217 P C -1.049 176.052 177.300 -0.331 0.000 1.183 217 P CA 0.237 62.921 63.100 -0.694 0.000 0.763 217 P CB 0.576 31.415 31.700 -1.436 0.000 0.807 218 L N 3.510 124.642 121.223 -0.152 0.000 2.438 218 L HA 0.588 4.927 4.340 -0.000 0.000 0.270 218 L C -0.845 176.070 176.870 0.076 0.000 0.972 218 L CA -0.483 54.331 54.840 -0.043 0.000 0.831 218 L CB 1.713 43.796 42.059 0.040 0.000 1.273 218 L HN 0.147 nan 8.230 nan 0.000 0.405 219 K N 4.245 124.659 120.400 0.024 0.000 2.397 219 K HA 0.799 5.118 4.320 -0.000 0.000 0.253 219 K C -2.011 174.591 176.600 0.004 0.000 0.932 219 K CA -0.672 55.657 56.287 0.071 0.000 0.795 219 K CB 2.082 34.677 32.500 0.159 0.000 1.159 219 K HN 0.486 nan 8.250 nan 0.000 0.424 220 V N 4.214 124.115 119.914 -0.021 0.000 2.487 220 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 220 V C -0.816 175.226 176.094 -0.087 0.000 1.028 220 V CA -0.884 61.409 62.300 -0.012 0.000 0.860 220 V CB 1.751 33.578 31.823 0.007 0.000 0.991 220 V HN 0.552 nan 8.190 nan 0.000 0.427 221 V N 5.470 125.315 119.914 -0.115 0.000 2.448 221 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 221 V C -1.026 174.959 176.094 -0.182 0.000 1.025 221 V CA -0.722 61.419 62.300 -0.266 0.000 0.859 221 V CB 1.562 33.132 31.823 -0.421 0.000 0.988 221 V HN 0.810 nan 8.190 nan 0.000 0.431 222 Y N 3.437 123.554 120.300 -0.305 0.000 2.425 222 Y HA 0.754 5.304 4.550 -0.001 0.000 0.344 222 Y C -0.242 175.512 175.900 -0.242 0.000 0.969 222 Y CA -0.331 57.601 58.100 -0.280 0.000 1.052 222 Y CB 2.357 40.667 38.460 -0.249 0.000 1.215 222 Y HN 0.576 nan 8.280 nan 0.000 0.451 223 S N 4.482 119.428 115.700 -1.256 0.000 2.536 223 S HA 0.417 4.887 4.470 -0.000 0.000 0.287 223 S C -1.715 172.176 174.600 -1.182 0.000 1.101 223 S CA -0.873 56.717 58.200 -1.016 0.000 0.950 223 S CB 1.417 64.238 63.200 -0.632 0.000 1.056 223 S HN 0.688 nan 8.310 nan 0.000 0.481 224 N N 0.458 118.744 118.700 -0.691 0.000 2.258 224 N HA 0.679 5.419 4.740 -0.000 0.000 0.299 224 N C -0.010 175.439 175.510 -0.101 0.000 1.047 224 N CA -0.593 52.278 53.050 -0.297 0.000 0.814 224 N CB 1.756 40.217 38.487 -0.043 0.000 1.413 224 N HN 0.577 nan 8.380 nan 0.000 0.478 225 A N 2.025 124.904 122.820 0.099 0.000 2.108 225 A HA 0.415 4.735 4.320 -0.000 0.000 0.206 225 A C -0.021 177.633 177.584 0.117 0.000 1.212 225 A CA 0.303 52.461 52.037 0.201 0.000 0.843 225 A CB 0.351 19.510 19.000 0.264 0.000 0.902 225 A HN 0.425 nan 8.150 nan 0.000 0.477 226 V N -0.566 119.409 119.914 0.101 0.000 3.048 226 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 226 V C 0.738 176.888 176.094 0.093 0.000 1.214 226 V CA 0.338 62.682 62.300 0.072 0.000 0.984 226 V CB 1.754 33.613 31.823 0.059 0.000 1.054 226 V HN 1.507 nan 8.190 nan 0.000 0.430 227 S N 4.591 120.320 115.700 0.049 0.000 4.108 227 S HA -0.287 4.182 4.470 -0.000 0.000 0.550 227 S C 0.499 175.115 174.600 0.026 0.000 1.916 227 S CA 1.496 59.653 58.200 -0.072 0.000 4.207 227 S CB -1.472 61.612 63.200 -0.193 0.000 0.522 227 S HN 1.203 nan 8.310 nan 0.000 0.534 228 W N 3.588 124.910 121.300 0.036 0.000 2.158 228 W HA 0.520 5.179 4.660 -0.001 0.000 0.339 228 W C 0.939 177.547 176.519 0.147 0.000 1.294 228 W CA 0.481 57.848 57.345 0.036 0.000 1.231 228 W CB 0.126 29.556 29.460 -0.050 0.000 1.143 228 W HN 0.980 nan 8.180 nan 0.000 0.571 229 G N 1.268 110.328 108.800 0.434 0.000 2.643 229 G HA2 0.605 4.564 3.960 -0.000 0.000 0.305 229 G HA3 0.605 4.564 3.960 -0.000 0.000 0.305 229 G C -1.456 173.577 174.900 0.222 0.000 1.387 229 G CA -0.403 44.921 45.100 0.372 0.000 0.982 229 G HN 0.202 nan 8.290 nan 0.000 0.501 230 T N 1.153 115.788 114.554 0.136 0.000 3.071 230 T HA 0.509 4.859 4.350 -0.000 0.000 0.311 230 T C -1.245 173.394 174.700 -0.101 0.000 1.042 230 T CA -0.396 61.704 62.100 0.000 0.000 1.028 230 T CB 1.720 70.600 68.868 0.021 0.000 1.068 230 T HN 0.521 nan 8.240 nan 0.000 0.451 231 L N 4.916 126.011 121.223 -0.213 0.000 2.549 231 L HA 0.445 4.785 4.340 -0.000 0.000 0.260 231 L C -2.970 173.814 176.870 -0.144 0.000 1.109 231 L CA -1.426 53.242 54.840 -0.287 0.000 0.900 231 L CB 1.534 43.269 42.059 -0.540 0.000 1.119 231 L HN 0.289 nan 8.230 nan 0.000 0.471 232 P HA 0.430 nan 4.420 nan 0.000 0.292 232 P C -0.689 176.716 177.300 0.174 0.000 1.326 232 P CA 0.049 63.183 63.100 0.058 0.000 0.787 232 P CB 0.813 32.545 31.700 0.053 0.000 0.903 233 I N 2.688 123.387 120.570 0.215 0.000 2.359 233 I HA 0.433 4.602 4.170 -0.000 0.000 0.294 233 I C 0.547 176.901 176.117 0.395 0.000 0.987 233 I CA -0.205 61.296 61.300 0.336 0.000 1.225 233 I CB 1.512 39.667 38.000 0.259 0.000 1.366 233 I HN 0.346 nan 8.210 nan 0.000 0.466 234 S N 5.245 121.154 115.700 0.348 0.000 2.627 234 S HA 0.794 5.264 4.470 -0.000 0.000 0.283 234 S C -1.103 173.612 174.600 0.193 0.000 1.127 234 S CA -0.805 57.549 58.200 0.256 0.000 0.863 234 S CB 2.462 65.711 63.200 0.082 0.000 1.121 234 S HN 0.403 nan 8.310 nan 0.000 0.479 235 V N 0.576 120.457 119.914 -0.056 0.000 2.760 235 V HA 0.576 4.696 4.120 -0.000 0.000 0.309 235 V C -1.160 174.744 176.094 -0.317 0.000 1.077 235 V CA -0.522 61.593 62.300 -0.308 0.000 0.910 235 V CB 1.704 33.206 31.823 -0.535 0.000 1.008 235 V HN 1.088 nan 8.190 nan 0.000 0.424 236 E N 5.795 125.802 120.200 -0.322 0.000 2.146 236 E HA 0.504 4.854 4.350 -0.000 0.000 0.282 236 E C -0.933 175.432 176.600 -0.391 0.000 0.989 236 E CA -0.559 55.670 56.400 -0.285 0.000 0.799 236 E CB 1.173 30.742 29.700 -0.220 0.000 1.088 236 E HN 0.689 nan 8.360 nan 0.000 0.397 237 L N 5.296 126.287 121.223 -0.387 0.000 2.456 237 L HA 0.256 4.596 4.340 -0.000 0.000 0.257 237 L C -1.594 174.935 176.870 -0.569 0.000 1.162 237 L CA -1.944 52.538 54.840 -0.596 0.000 0.808 237 L CB 0.233 42.103 42.059 -0.314 0.000 1.136 237 L HN 0.488 nan 8.230 nan 0.000 0.466 238 P HA -0.197 nan 4.420 nan 0.000 0.217 238 P C 0.641 177.790 177.300 -0.253 0.000 1.148 238 P CA 1.295 64.129 63.100 -0.443 0.000 0.828 238 P CB -0.024 31.425 31.700 -0.419 0.000 0.783 239 D N -2.070 118.203 120.400 -0.211 0.000 2.363 239 D HA 0.038 4.678 4.640 -0.000 0.000 0.226 239 D C 1.451 177.679 176.300 -0.119 0.000 1.020 239 D CA 0.868 54.791 54.000 -0.128 0.000 0.892 239 D CB -0.978 39.770 40.800 -0.086 0.000 0.900 239 D HN 0.243 nan 8.370 nan 0.000 0.531 240 G N -0.224 108.483 108.800 -0.155 0.000 2.195 240 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 240 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 240 G C 0.515 175.343 174.900 -0.119 0.000 0.984 240 G CA 0.472 45.494 45.100 -0.130 0.000 0.633 240 G HN 0.822 nan 8.290 nan 0.000 0.525 241 T N -0.835 113.647 114.554 -0.119 0.000 2.882 241 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 241 T C 0.059 174.675 174.700 -0.139 0.000 1.014 241 T CA 0.577 62.614 62.100 -0.104 0.000 1.049 241 T CB 2.044 70.867 68.868 -0.075 0.000 1.001 241 T HN 0.352 nan 8.240 nan 0.000 0.525 242 T N 1.879 116.357 114.554 -0.127 0.000 2.807 242 T HA 0.530 4.880 4.350 -0.000 0.000 0.279 242 T C -0.462 174.131 174.700 -0.179 0.000 0.993 242 T CA -0.629 61.377 62.100 -0.156 0.000 0.970 242 T CB 1.335 70.135 68.868 -0.115 0.000 0.950 242 T HN 0.606 nan 8.240 nan 0.000 0.441 243 V N 3.309 123.050 119.914 -0.288 0.000 2.370 243 V HA 0.529 4.649 4.120 -0.000 0.000 0.283 243 V C -0.010 175.862 176.094 -0.370 0.000 1.023 243 V CA -0.506 61.560 62.300 -0.390 0.000 0.857 243 V CB 1.597 32.986 31.823 -0.723 0.000 0.985 243 V HN 0.956 nan 8.190 nan 0.000 0.443 244 S N 3.432 119.016 115.700 -0.194 0.000 2.502 244 S HA 0.510 4.980 4.470 -0.000 0.000 0.304 244 S C 0.104 174.754 174.600 0.083 0.000 1.097 244 S CA -0.571 57.618 58.200 -0.018 0.000 1.045 244 S CB 1.528 64.735 63.200 0.011 0.000 1.019 244 S HN 0.966 nan 8.310 nan 0.000 0.481 245 D N 1.537 122.111 120.400 0.290 0.000 3.821 245 D HA -0.206 4.434 4.640 -0.000 0.000 0.204 245 D C 0.171 176.704 176.300 0.388 0.000 1.303 245 D CA 1.707 55.883 54.000 0.294 0.000 2.340 245 D CB -0.793 40.093 40.800 0.142 0.000 1.233 245 D HN 0.581 nan 8.370 nan 0.000 0.420 246 N N 0.525 119.380 118.700 0.259 0.000 2.462 246 N HA 0.262 5.002 4.740 -0.000 0.000 0.242 246 N C -0.649 175.022 175.510 0.268 0.000 1.010 246 N CA -0.128 53.076 53.050 0.256 0.000 0.939 246 N CB -0.031 38.539 38.487 0.137 0.000 1.127 246 N HN 0.016 nan 8.380 nan 0.000 0.509 247 F N 0.875 120.916 119.950 0.151 0.000 2.668 247 F HA 0.264 4.791 4.527 -0.001 0.000 0.297 247 F C 1.083 177.017 175.800 0.224 0.000 1.124 247 F CA -0.503 57.633 58.000 0.227 0.000 1.353 247 F CB -0.333 38.804 39.000 0.228 0.000 0.992 247 F HN 0.484 nan 8.300 nan 0.000 0.524 248 E N 0.232 120.587 120.200 0.258 0.000 2.529 248 E HA 0.238 4.587 4.350 -0.000 0.000 0.259 248 E C 1.396 178.020 176.600 0.040 0.000 0.966 248 E CA 1.125 57.585 56.400 0.100 0.000 0.937 248 E CB 0.193 29.938 29.700 0.075 0.000 0.923 248 E HN 0.583 nan 8.360 nan 0.000 0.468 249 G N 3.523 112.253 108.800 -0.115 0.000 2.217 249 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.246 249 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.246 249 G C 0.403 175.088 174.900 -0.358 0.000 0.990 249 G CA 0.486 45.466 45.100 -0.199 0.000 0.627 249 G HN 0.640 nan 8.290 nan 0.000 0.522 250 Y N -0.191 120.046 120.300 -0.105 0.000 2.535 250 Y HA 0.475 5.024 4.550 -0.001 0.000 0.264 250 Y C 1.360 177.161 175.900 -0.165 0.000 1.087 250 Y CA 0.495 58.477 58.100 -0.197 0.000 1.285 250 Y CB 0.901 39.246 38.460 -0.193 0.000 1.200 250 Y HN 0.621 nan 8.280 nan 0.000 0.514 251 V N -2.384 117.469 119.914 -0.101 0.000 2.604 251 V HA 0.663 4.782 4.120 -0.000 0.000 0.305 251 V C -1.461 174.373 176.094 -0.435 0.000 1.043 251 V CA -1.212 61.079 62.300 -0.015 0.000 0.888 251 V CB 1.345 33.272 31.823 0.173 0.000 0.995 251 V HN 0.058 nan 8.190 nan 0.000 0.429 252 Y N 1.116 121.574 120.300 0.264 0.000 2.588 252 Y HA 0.775 5.324 4.550 -0.000 0.000 0.343 252 Y C 0.304 176.312 175.900 0.181 0.000 1.065 252 Y CA -0.671 57.513 58.100 0.140 0.000 1.038 252 Y CB 2.673 41.188 38.460 0.090 0.000 1.297 252 Y HN 0.752 nan 8.280 nan 0.000 0.467 253 S N 1.218 116.995 115.700 0.129 0.000 2.536 253 S HA 0.771 5.241 4.470 -0.000 0.000 0.298 253 S C -1.668 172.828 174.600 -0.173 0.000 1.083 253 S CA -0.711 57.569 58.200 0.134 0.000 0.995 253 S CB 0.938 64.178 63.200 0.066 0.000 1.058 253 S HN 0.396 nan 8.310 nan 0.000 0.488 254 F N 1.074 121.125 119.950 0.169 0.000 2.556 254 F HA 0.334 4.861 4.527 -0.000 0.000 0.314 254 F C 0.018 175.852 175.800 0.056 0.000 1.106 254 F CA -1.007 57.012 58.000 0.032 0.000 0.911 254 F CB 1.286 40.222 39.000 -0.107 0.000 1.190 254 F HN 0.369 nan 8.300 nan 0.000 0.448 255 D N 2.093 122.604 120.400 0.186 0.000 2.449 255 D HA -0.003 4.637 4.640 -0.000 0.000 0.236 255 D C -0.344 176.028 176.300 0.120 0.000 1.149 255 D CA 0.308 54.377 54.000 0.114 0.000 0.878 255 D CB 0.536 41.379 40.800 0.071 0.000 1.198 255 D HN 0.373 nan 8.370 nan 0.000 0.446 256 D N 0.963 121.409 120.400 0.078 0.000 2.571 256 D HA 0.019 4.658 4.640 -0.000 0.000 0.231 256 D C -0.059 176.270 176.300 0.047 0.000 1.133 256 D CA 0.746 54.784 54.000 0.063 0.000 0.862 256 D CB 0.372 41.193 40.800 0.035 0.000 1.179 256 D HN 0.195 nan 8.370 nan 0.000 0.474 257 D N 2.396 122.818 120.400 0.036 0.000 2.364 257 D HA 0.124 4.763 4.640 -0.000 0.000 0.251 257 D C 0.645 176.951 176.300 0.010 0.000 1.282 257 D CA -0.442 53.566 54.000 0.013 0.000 0.927 257 D CB 0.199 40.995 40.800 -0.007 0.000 1.267 257 D HN 0.188 nan 8.370 nan 0.000 0.531 258 L N 1.486 122.718 121.223 0.016 0.000 2.551 258 L HA -0.008 4.332 4.340 -0.000 0.000 0.228 258 L C 1.925 178.798 176.870 0.006 0.000 1.153 258 L CA 0.778 55.627 54.840 0.015 0.000 0.851 258 L CB -0.268 41.801 42.059 0.016 0.000 0.959 258 L HN 0.291 nan 8.230 nan 0.000 0.451 259 S N -1.958 113.743 115.700 0.001 0.000 2.556 259 S HA -0.046 4.423 4.470 -0.000 0.000 0.216 259 S C 0.953 175.548 174.600 -0.009 0.000 0.970 259 S CA -0.371 57.828 58.200 -0.003 0.000 0.912 259 S CB 0.015 63.214 63.200 -0.002 0.000 0.790 259 S HN 0.412 nan 8.310 nan 0.000 0.504 260 Q N 1.781 121.571 119.800 -0.016 0.000 2.381 260 Q HA 0.294 4.634 4.340 -0.000 0.000 0.243 260 Q C 0.179 176.166 176.000 -0.022 0.000 1.154 260 Q CA -0.215 55.572 55.803 -0.027 0.000 0.899 260 Q CB 0.315 29.021 28.738 -0.052 0.000 1.396 260 Q HN 0.449 nan 8.270 nan 0.000 0.485 261 S N 3.019 118.711 115.700 -0.015 0.000 2.382 261 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 261 S C 1.151 175.746 174.600 -0.008 0.000 1.027 261 S CA 1.482 59.677 58.200 -0.008 0.000 0.991 261 S CB -0.043 63.154 63.200 -0.004 0.000 0.823 261 S HN 0.806 nan 8.310 nan 0.000 0.469 262 N N 0.538 119.232 118.700 -0.010 0.000 2.313 262 N HA 0.081 4.821 4.740 -0.000 0.000 0.207 262 N C 1.013 176.510 175.510 -0.023 0.000 1.141 262 N CA -0.077 52.971 53.050 -0.003 0.000 0.830 262 N CB -1.146 37.349 38.487 0.014 0.000 1.008 262 N HN 0.306 nan 8.380 nan 0.000 0.481 263 c N -0.006 118.571 118.600 -0.039 0.000 2.435 263 c HA 0.088 4.657 4.570 -0.000 0.000 0.279 263 c C 0.620 174.676 174.090 -0.055 0.000 1.321 263 c CA 0.733 57.022 56.329 -0.066 0.000 1.752 263 c CB -1.293 41.177 42.510 -0.066 0.000 1.959 263 c HN 0.446 nan 8.230 nan 0.000 0.500 264 T N 3.144 117.677 114.554 -0.036 0.000 2.817 264 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 264 T C -0.278 174.383 174.700 -0.064 0.000 0.964 264 T CA 0.160 62.236 62.100 -0.041 0.000 1.085 264 T CB 0.781 69.635 68.868 -0.024 0.000 0.921 264 T HN 0.103 nan 8.240 nan 0.000 0.502 265 I N 6.642 127.148 120.570 -0.107 0.000 2.412 265 I HA 0.246 4.416 4.170 -0.000 0.000 0.279 265 I C -1.556 174.478 176.117 -0.137 0.000 1.063 265 I CA -3.106 58.100 61.300 -0.158 0.000 1.193 265 I CB 0.964 38.786 38.000 -0.296 0.000 1.370 265 I HN 0.365 nan 8.210 nan 0.000 0.479 266 P HA -0.089 nan 4.420 nan 0.000 0.220 266 P C 0.307 177.565 177.300 -0.069 0.000 1.148 266 P CA 1.237 64.300 63.100 -0.061 0.000 0.803 266 P CB 0.692 32.371 31.700 -0.034 0.000 0.782 267 D N -1.137 119.210 120.400 -0.089 0.000 2.363 267 D HA 0.211 4.851 4.640 -0.000 0.000 0.258 267 D C -2.205 173.972 176.300 -0.206 0.000 1.259 267 D CA -2.179 51.758 54.000 -0.106 0.000 0.921 267 D CB 0.921 41.681 40.800 -0.066 0.000 1.201 267 D HN -0.137 nan 8.370 nan 0.000 0.524 268 P HA -0.083 nan 4.420 nan 0.000 0.228 268 P C 1.279 178.109 177.300 -0.784 0.000 1.151 268 P CA 0.685 63.380 63.100 -0.676 0.000 0.770 268 P CB 0.210 31.400 31.700 -0.850 0.000 0.786 269 S N -0.613 114.684 115.700 -0.672 0.000 2.515 269 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 269 S C 1.520 175.934 174.600 -0.310 0.000 0.987 269 S CA 0.763 58.549 58.200 -0.690 0.000 0.936 269 S CB -1.175 61.867 63.200 -0.263 0.000 0.766 269 S HN 0.364 nan 8.310 nan 0.000 0.528 270 I N -3.357 117.093 120.570 -0.200 0.000 4.439 270 I HA 0.400 4.570 4.170 -0.000 0.000 0.331 270 I C 0.868 176.967 176.117 -0.030 0.000 1.345 270 I CA -0.734 60.514 61.300 -0.087 0.000 1.193 270 I CB -0.266 37.700 38.000 -0.057 0.000 1.221 270 I HN 0.168 nan 8.210 nan 0.000 0.429 271 H N 0.000 119.003 119.070 -0.112 0.000 2.539 271 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 271 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 271 H CB 0.000 29.764 29.762 0.004 0.000 1.292 271 H HN 0.000 nan 8.280 nan 0.000 0.496