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 3bfe_1_C DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMCSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAGXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.108 176.094 0.023 0.000 1.182 26 V CA 0.000 62.311 62.300 0.018 0.000 1.235 26 V CB 0.000 31.832 31.823 0.015 0.000 1.184 27 Q N -0.725 119.088 119.800 0.023 0.000 2.181 27 Q HA 0.163 4.501 4.340 -0.004 0.000 0.244 27 Q C 1.347 177.364 176.000 0.027 0.000 0.745 27 Q CA 0.252 56.071 55.803 0.027 0.000 0.934 27 Q CB 0.950 29.701 28.738 0.022 0.000 1.220 27 Q HN 0.662 nan 8.270 nan 0.000 0.478 28 Q N -0.188 119.623 119.800 0.019 0.000 2.408 28 Q HA 0.079 4.416 4.340 -0.004 0.000 0.205 28 Q C 1.711 177.715 176.000 0.008 0.000 0.919 28 Q CA 0.524 56.335 55.803 0.013 0.000 0.932 28 Q CB 0.975 29.718 28.738 0.008 0.000 1.058 28 Q HN 0.133 nan 8.270 nan 0.000 0.517 29 V N 0.822 120.743 119.914 0.012 0.000 2.488 29 V HA -0.181 3.936 4.120 -0.004 0.000 0.246 29 V C 2.161 178.257 176.094 0.004 0.000 1.046 29 V CA 1.321 63.622 62.300 0.002 0.000 1.053 29 V CB -0.172 31.658 31.823 0.010 0.000 0.679 29 V HN 0.283 nan 8.190 nan 0.000 0.458 30 Q N 0.307 120.130 119.800 0.039 0.000 2.079 30 Q HA -0.150 4.188 4.340 -0.004 0.000 0.200 30 Q C 2.271 178.310 176.000 0.065 0.000 0.974 30 Q CA 1.404 57.258 55.803 0.086 0.000 0.840 30 Q CB -0.284 28.521 28.738 0.112 0.000 0.898 30 Q HN 0.604 nan 8.270 nan 0.000 0.430 31 K N 0.662 121.086 120.400 0.041 0.000 2.057 31 K HA -0.125 4.192 4.320 -0.004 0.000 0.207 31 K C 2.140 178.741 176.600 0.002 0.000 1.049 31 K CA 1.109 57.415 56.287 0.032 0.000 0.931 31 K CB -0.029 32.485 32.500 0.023 0.000 0.714 31 K HN 0.091 nan 8.250 nan 0.000 0.440 32 K N 0.825 121.213 120.400 -0.021 0.000 2.057 32 K HA -0.069 4.249 4.320 -0.004 0.000 0.206 32 K C 2.110 178.651 176.600 -0.099 0.000 1.050 32 K CA 1.046 57.305 56.287 -0.047 0.000 0.935 32 K CB -0.069 32.404 32.500 -0.045 0.000 0.715 32 K HN 0.067 nan 8.250 nan 0.000 0.439 33 L N 0.317 121.441 121.223 -0.164 0.000 2.072 33 L HA -0.112 4.226 4.340 -0.004 0.000 0.205 33 L C 2.587 179.218 176.870 -0.397 0.000 1.079 33 L CA 0.899 55.519 54.840 -0.366 0.000 0.752 33 L CB -0.575 41.127 42.059 -0.594 0.000 0.906 33 L HN 0.193 nan 8.230 nan 0.000 0.436 34 A N 0.317 123.032 122.820 -0.175 0.000 1.908 34 A HA -0.203 4.114 4.320 -0.004 0.000 0.218 34 A C 2.533 180.135 177.584 0.031 0.000 1.181 34 A CA 1.900 53.975 52.037 0.064 0.000 0.627 34 A CB -0.698 18.402 19.000 0.166 0.000 0.818 34 A HN 0.401 nan 8.150 nan 0.000 0.445 35 A N -0.546 122.271 122.820 -0.005 0.000 1.898 35 A HA 0.002 4.320 4.320 -0.004 0.000 0.216 35 A C 2.139 179.716 177.584 -0.012 0.000 1.181 35 A CA 1.684 53.721 52.037 0.001 0.000 0.620 35 A CB -0.637 18.359 19.000 -0.007 0.000 0.819 35 A HN 0.800 nan 8.150 nan 0.000 0.442 36 L N 0.237 121.428 121.223 -0.054 0.000 2.042 36 L HA -0.168 4.170 4.340 -0.004 0.000 0.210 36 L C 2.234 179.091 176.870 -0.020 0.000 1.076 36 L CA 2.793 57.596 54.840 -0.062 0.000 0.749 36 L CB -0.640 41.351 42.059 -0.112 0.000 0.893 36 L HN 0.607 nan 8.230 nan 0.000 0.432 37 E N -0.509 119.692 120.200 0.003 0.000 2.077 37 E HA -0.317 4.030 4.350 -0.004 0.000 0.193 37 E C 2.181 178.865 176.600 0.140 0.000 0.989 37 E CA 1.288 57.763 56.400 0.126 0.000 0.800 37 E CB -0.065 29.754 29.700 0.198 0.000 0.746 37 E HN 0.436 nan 8.360 nan 0.000 0.452 38 K N 0.694 121.152 120.400 0.097 0.000 2.097 38 K HA -0.178 4.140 4.320 -0.004 0.000 0.206 38 K C 2.063 178.706 176.600 0.072 0.000 1.049 38 K CA 1.756 58.094 56.287 0.085 0.000 0.933 38 K CB -0.004 32.534 32.500 0.064 0.000 0.717 38 K HN 0.174 nan 8.250 nan 0.000 0.442 39 Q N -0.468 119.363 119.800 0.052 0.000 2.172 39 Q HA -0.069 4.268 4.340 -0.004 0.000 0.200 39 Q C 1.998 178.030 176.000 0.055 0.000 0.964 39 Q CA 1.479 57.304 55.803 0.038 0.000 0.855 39 Q CB 0.075 28.819 28.738 0.009 0.000 0.918 39 Q HN 0.514 nan 8.270 nan 0.000 0.444 40 S N -1.013 114.736 115.700 0.082 0.000 2.436 40 S HA 0.051 4.519 4.470 -0.004 0.000 0.228 40 S C 1.606 176.344 174.600 0.231 0.000 1.014 40 S CA 0.684 58.965 58.200 0.135 0.000 0.950 40 S CB 0.108 63.377 63.200 0.115 0.000 0.784 40 S HN 0.508 nan 8.310 nan 0.000 0.504 41 G N 0.193 109.112 108.800 0.197 0.000 2.143 41 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.249 41 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.249 41 G C 0.372 175.368 174.900 0.160 0.000 0.981 41 G CA 0.155 45.348 45.100 0.155 0.000 0.665 41 G HN 1.157 nan 8.290 nan 0.000 0.528 42 G N -1.171 107.778 108.800 0.249 0.000 3.262 42 G HA2 0.715 4.673 3.960 -0.004 0.000 0.229 42 G HA3 0.715 4.673 3.960 -0.004 0.000 0.229 42 G C -0.495 174.455 174.900 0.082 0.000 1.280 42 G CA -0.351 44.765 45.100 0.026 0.000 0.951 42 G HN 0.538 nan 8.290 nan 0.000 0.589 43 R N -0.567 119.890 120.500 -0.072 0.000 2.387 43 R HA 0.601 4.939 4.340 -0.004 0.000 0.314 43 R C -1.641 174.890 176.300 0.386 0.000 0.958 43 R CA -0.601 55.595 56.100 0.159 0.000 0.846 43 R CB 1.347 31.687 30.300 0.067 0.000 1.147 43 R HN 0.348 nan 8.270 nan 0.000 0.447 44 L N 3.409 124.957 121.223 0.542 0.000 2.322 44 L HA 0.699 5.036 4.340 -0.004 0.000 0.281 44 L C -0.719 176.467 176.870 0.526 0.000 1.014 44 L CA -0.063 55.112 54.840 0.558 0.000 0.815 44 L CB 2.057 44.371 42.059 0.426 0.000 1.247 44 L HN 0.733 nan 8.230 nan 0.000 0.421 45 G N 4.369 113.272 108.800 0.173 0.000 2.544 45 G HA2 0.649 4.606 3.960 -0.004 0.000 0.313 45 G HA3 0.649 4.606 3.960 -0.004 0.000 0.313 45 G C -1.808 173.078 174.900 -0.024 0.000 1.316 45 G CA -0.427 44.700 45.100 0.044 0.000 0.944 45 G HN 0.531 nan 8.290 nan 0.000 0.489 46 V N 0.659 120.627 119.914 0.090 0.000 2.808 46 V HA 0.847 4.964 4.120 -0.004 0.000 0.308 46 V C -0.230 175.869 176.094 0.009 0.000 1.099 46 V CA -0.773 61.532 62.300 0.008 0.000 0.920 46 V CB 1.891 33.732 31.823 0.031 0.000 1.014 46 V HN 1.272 nan 8.190 nan 0.000 0.425 47 A N 4.342 127.126 122.820 -0.059 0.000 2.414 47 A HA 0.857 5.175 4.320 -0.004 0.000 0.286 47 A C -1.587 175.960 177.584 -0.061 0.000 1.073 47 A CA -0.383 51.626 52.037 -0.048 0.000 0.727 47 A CB 1.358 20.317 19.000 -0.068 0.000 1.215 47 A HN 0.924 nan 8.150 nan 0.000 0.430 48 L N 3.310 124.510 121.223 -0.038 0.000 2.341 48 L HA 0.813 5.150 4.340 -0.004 0.000 0.278 48 L C -1.213 175.629 176.870 -0.046 0.000 1.005 48 L CA -0.385 54.427 54.840 -0.047 0.000 0.818 48 L CB 1.292 43.333 42.059 -0.030 0.000 1.259 48 L HN 0.593 nan 8.230 nan 0.000 0.418 49 I N 4.638 125.170 120.570 -0.064 0.000 2.410 49 I HA 0.354 4.522 4.170 -0.004 0.000 0.286 49 I C -0.616 175.453 176.117 -0.081 0.000 1.009 49 I CA -0.586 60.675 61.300 -0.064 0.000 1.111 49 I CB 1.666 39.624 38.000 -0.069 0.000 1.262 49 I HN 0.568 nan 8.210 nan 0.000 0.443 50 N N 4.440 123.100 118.700 -0.067 0.000 2.500 50 N HA 0.067 4.804 4.740 -0.004 0.000 0.236 50 N C 1.032 176.496 175.510 -0.077 0.000 1.022 50 N CA -0.214 52.789 53.050 -0.078 0.000 0.935 50 N CB 1.110 39.563 38.487 -0.056 0.000 1.147 50 N HN 0.704 nan 8.380 nan 0.000 0.512 51 T N 0.442 114.937 114.554 -0.099 0.000 3.155 51 T HA -0.002 4.346 4.350 -0.004 0.000 0.264 51 T C 1.452 176.113 174.700 -0.064 0.000 1.160 51 T CA 0.766 62.817 62.100 -0.082 0.000 1.075 51 T CB -0.059 68.749 68.868 -0.099 0.000 0.921 51 T HN 0.360 nan 8.240 nan 0.000 0.533 52 A N 2.567 125.349 122.820 -0.063 0.000 1.898 52 A HA 0.086 4.403 4.320 -0.004 0.000 0.214 52 A C 1.926 179.489 177.584 -0.034 0.000 1.183 52 A CA 1.270 53.279 52.037 -0.048 0.000 0.622 52 A CB -0.166 18.804 19.000 -0.049 0.000 0.824 52 A HN 0.724 nan 8.150 nan 0.000 0.444 53 D N -3.675 116.705 120.400 -0.033 0.000 2.539 53 D HA 0.096 4.733 4.640 -0.004 0.000 0.232 53 D C 0.152 176.438 176.300 -0.024 0.000 1.256 53 D CA 0.117 54.103 54.000 -0.024 0.000 0.810 53 D CB -1.423 39.366 40.800 -0.018 0.000 1.090 53 D HN 0.475 nan 8.370 nan 0.000 0.519 54 N N -0.167 118.514 118.700 -0.032 0.000 2.828 54 N HA -0.206 4.532 4.740 -0.004 0.000 0.248 54 N C -0.395 175.099 175.510 -0.026 0.000 1.044 54 N CA 0.720 53.752 53.050 -0.031 0.000 0.851 54 N CB -0.986 37.486 38.487 -0.025 0.000 1.136 54 N HN 0.475 nan 8.380 nan 0.000 0.572 55 S N 0.090 115.775 115.700 -0.024 0.000 2.589 55 S HA 0.330 4.797 4.470 -0.004 0.000 0.265 55 S C 0.030 174.619 174.600 -0.019 0.000 1.342 55 S CA -0.131 58.059 58.200 -0.017 0.000 1.005 55 S CB 1.593 64.785 63.200 -0.013 0.000 0.909 55 S HN 0.234 nan 8.310 nan 0.000 0.555 56 Q N -0.019 119.775 119.800 -0.011 0.000 2.451 56 Q HA 0.776 5.114 4.340 -0.004 0.000 0.281 56 Q C -1.196 174.805 176.000 0.003 0.000 1.099 56 Q CA -1.089 54.709 55.803 -0.009 0.000 0.806 56 Q CB 2.195 30.928 28.738 -0.008 0.000 1.419 56 Q HN 0.544 nan 8.270 nan 0.000 0.427 60 Y N 2.580 122.900 120.300 0.033 0.000 2.294 60 Y HA 0.403 4.950 4.550 -0.005 0.000 0.329 60 Y C 0.332 176.289 175.900 0.096 0.000 1.135 60 Y CA -0.555 57.579 58.100 0.056 0.000 1.213 60 Y CB 1.101 39.592 38.460 0.051 0.000 1.141 60 Y HN 0.637 nan 8.280 nan 0.000 0.446 61 R N 2.577 122.984 120.500 -0.155 0.000 3.758 61 R HA -0.276 4.062 4.340 -0.004 0.000 0.299 61 R C 1.079 177.471 176.300 0.154 0.000 1.182 61 R CA 0.753 56.852 56.100 -0.000 0.000 0.809 61 R CB -1.552 28.816 30.300 0.113 0.000 1.249 61 R HN 0.675 nan 8.270 nan 0.000 0.497 62 A N 0.382 123.261 122.820 0.099 0.000 2.131 62 A HA -0.168 4.150 4.320 -0.004 0.000 0.220 62 A C 1.451 179.102 177.584 0.112 0.000 1.158 62 A CA 1.594 53.691 52.037 0.100 0.000 0.665 62 A CB -0.013 19.020 19.000 0.055 0.000 0.795 62 A HN 0.348 nan 8.150 nan 0.000 0.460 63 D N -0.302 120.155 120.400 0.096 0.000 2.369 63 D HA 0.073 4.710 4.640 -0.004 0.000 0.211 63 D C 0.111 176.468 176.300 0.095 0.000 1.077 63 D CA 0.043 54.092 54.000 0.082 0.000 0.842 63 D CB 0.189 41.012 40.800 0.039 0.000 0.947 63 D HN 0.605 nan 8.370 nan 0.000 0.509 64 E N 1.118 121.400 120.200 0.138 0.000 2.373 64 E HA 0.270 4.617 4.350 -0.004 0.000 0.263 64 E C 0.260 176.930 176.600 0.115 0.000 1.073 64 E CA -0.215 56.217 56.400 0.053 0.000 0.894 64 E CB 1.496 31.171 29.700 -0.043 0.000 1.008 64 E HN -0.109 nan 8.360 nan 0.000 0.420 65 R N 1.310 121.764 120.500 -0.077 0.000 2.404 65 R HA 0.440 4.777 4.340 -0.004 0.000 0.291 65 R C -0.869 175.297 176.300 -0.223 0.000 1.025 65 R CA -0.197 55.894 56.100 -0.015 0.000 0.991 65 R CB 0.584 30.846 30.300 -0.064 0.000 1.053 65 R HN 0.320 nan 8.270 nan 0.000 0.479 66 F N -0.170 119.750 119.950 -0.050 0.000 2.601 66 F HA 0.383 4.908 4.527 -0.005 0.000 0.309 66 F C -0.061 175.582 175.800 -0.262 0.000 1.089 66 F CA -1.139 56.764 58.000 -0.162 0.000 0.940 66 F CB 1.652 40.520 39.000 -0.220 0.000 1.273 66 F HN 0.498 nan 8.300 nan 0.000 0.450 67 A N 3.670 126.451 122.820 -0.066 0.000 2.476 67 A HA 0.292 4.609 4.320 -0.004 0.000 0.275 67 A C 1.053 178.505 177.584 -0.221 0.000 1.133 67 A CA -0.179 51.786 52.037 -0.120 0.000 0.797 67 A CB -0.066 18.891 19.000 -0.072 0.000 1.081 67 A HN 0.949 nan 8.150 nan 0.000 0.510 68 M N 1.671 121.134 119.600 -0.227 0.000 2.149 68 M HA -0.138 4.339 4.480 -0.004 0.000 0.261 68 M C 1.404 177.633 176.300 -0.120 0.000 1.064 68 M CA 1.176 56.343 55.300 -0.223 0.000 1.102 68 M CB -1.012 31.544 32.600 -0.073 0.000 1.369 68 M HN 0.869 nan 8.290 nan 0.000 0.408 69 C N -1.473 117.780 119.300 -0.078 0.000 0.168 69 C HA -0.272 4.186 4.460 -0.004 0.000 0.017 69 C C 2.110 177.096 174.990 -0.007 0.000 0.171 69 C CA 0.644 59.640 59.018 -0.036 0.000 0.499 69 C CB -1.848 25.867 27.740 -0.042 0.000 3.212 69 C HN 0.573 nan 8.230 nan 0.000 1.118 70 S N 0.856 116.550 115.700 -0.009 0.000 2.555 70 S HA -0.065 4.402 4.470 -0.004 0.000 0.230 70 S C 1.619 176.252 174.600 0.055 0.000 0.978 70 S CA 1.567 59.777 58.200 0.017 0.000 0.934 70 S CB -0.376 62.817 63.200 -0.012 0.000 0.766 70 S HN 0.955 nan 8.310 nan 0.000 0.533 71 T N 0.310 114.911 114.554 0.079 0.000 3.007 71 T HA -0.083 4.264 4.350 -0.004 0.000 0.270 71 T C 1.856 176.665 174.700 0.182 0.000 1.107 71 T CA 1.240 63.424 62.100 0.140 0.000 1.118 71 T CB -0.529 68.477 68.868 0.229 0.000 0.889 71 T HN 0.452 nan 8.240 nan 0.000 0.506 72 S N 1.355 117.160 115.700 0.174 0.000 2.507 72 S HA 0.026 4.494 4.470 -0.004 0.000 0.235 72 S C 1.833 176.574 174.600 0.234 0.000 0.988 72 S CA 0.291 58.654 58.200 0.272 0.000 0.944 72 S CB -0.464 62.843 63.200 0.179 0.000 0.762 72 S HN 0.571 nan 8.310 nan 0.000 0.526 73 K N 0.829 121.316 120.400 0.144 0.000 2.280 73 K HA 0.029 4.347 4.320 -0.004 0.000 0.202 73 K C 1.804 178.460 176.600 0.094 0.000 1.047 73 K CA 1.078 57.423 56.287 0.098 0.000 0.942 73 K CB -0.360 32.175 32.500 0.057 0.000 0.739 73 K HN 0.298 nan 8.250 nan 0.000 0.457 74 V N 0.968 120.956 119.914 0.124 0.000 2.307 74 V HA -0.239 3.878 4.120 -0.004 0.000 0.245 74 V C 2.204 178.376 176.094 0.130 0.000 1.045 74 V CA 1.548 63.922 62.300 0.122 0.000 1.024 74 V CB -0.292 31.611 31.823 0.133 0.000 0.651 74 V HN 0.318 nan 8.190 nan 0.000 0.449 75 M N 0.166 119.857 119.600 0.150 0.000 2.229 75 M HA -0.122 4.355 4.480 -0.004 0.000 0.264 75 M C 2.025 178.388 176.300 0.105 0.000 1.063 75 M CA 1.898 57.270 55.300 0.119 0.000 1.114 75 M CB -0.705 31.838 32.600 -0.095 0.000 1.387 75 M HN 0.357 nan 8.290 nan 0.000 0.420 76 T N 0.085 114.701 114.554 0.102 0.000 2.777 76 T HA 0.006 4.354 4.350 -0.004 0.000 0.266 76 T C 1.797 176.480 174.700 -0.027 0.000 1.040 76 T CA 1.436 63.565 62.100 0.048 0.000 1.141 76 T CB -0.545 68.367 68.868 0.073 0.000 0.868 76 T HN 0.514 nan 8.240 nan 0.000 0.444 77 A N 1.327 124.141 122.820 -0.010 0.000 1.929 77 A HA 0.296 4.614 4.320 -0.004 0.000 0.216 77 A C 2.605 180.185 177.584 -0.007 0.000 1.176 77 A CA 1.553 53.574 52.037 -0.027 0.000 0.628 77 A CB -0.957 18.023 19.000 -0.035 0.000 0.816 77 A HN 0.482 nan 8.150 nan 0.000 0.444 78 A N -0.004 122.812 122.820 -0.007 0.000 1.933 78 A HA 0.177 4.494 4.320 -0.004 0.000 0.218 78 A C 2.457 179.753 177.584 -0.481 0.000 1.175 78 A CA 1.901 53.909 52.037 -0.048 0.000 0.628 78 A CB -0.909 18.192 19.000 0.167 0.000 0.814 78 A HN 1.010 nan 8.150 nan 0.000 0.444 79 A N -0.586 121.784 122.820 -0.749 0.000 1.933 79 A HA 0.001 4.318 4.320 -0.004 0.000 0.218 79 A C 2.184 179.479 177.584 -0.481 0.000 1.175 79 A CA 1.800 53.173 52.037 -1.107 0.000 0.628 79 A CB -0.764 17.869 19.000 -0.612 0.000 0.814 79 A HN 0.387 nan 8.150 nan 0.000 0.444 80 V N -0.193 119.582 119.914 -0.232 0.000 2.453 80 V HA -0.182 3.935 4.120 -0.004 0.000 0.247 80 V C 2.491 178.549 176.094 -0.061 0.000 1.048 80 V CA 1.606 63.852 62.300 -0.091 0.000 1.049 80 V CB -0.640 31.152 31.823 -0.053 0.000 0.672 80 V HN 0.553 nan 8.190 nan 0.000 0.457 81 L N 0.088 121.283 121.223 -0.047 0.000 2.093 81 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 81 L C 2.605 179.461 176.870 -0.023 0.000 1.085 81 L CA 1.606 56.453 54.840 0.012 0.000 0.755 81 L CB -0.518 41.578 42.059 0.061 0.000 0.904 81 L HN 0.299 nan 8.230 nan 0.000 0.435 82 K N 0.386 120.722 120.400 -0.108 0.000 2.103 82 K HA -0.211 4.106 4.320 -0.004 0.000 0.207 82 K C 2.021 178.626 176.600 0.009 0.000 1.048 82 K CA 1.581 57.841 56.287 -0.045 0.000 0.930 82 K CB -0.165 32.265 32.500 -0.117 0.000 0.716 82 K HN 0.315 nan 8.250 nan 0.000 0.444 83 Q N -0.059 119.728 119.800 -0.022 0.000 2.084 83 Q HA -0.121 4.217 4.340 -0.004 0.000 0.202 83 Q C 1.988 178.061 176.000 0.122 0.000 0.978 83 Q CA 1.809 57.634 55.803 0.037 0.000 0.844 83 Q CB -0.237 28.474 28.738 -0.045 0.000 0.898 83 Q HN 0.575 nan 8.270 nan 0.000 0.426 84 S N 0.395 116.136 115.700 0.068 0.000 2.500 84 S HA -0.150 4.317 4.470 -0.004 0.000 0.239 84 S C 1.427 176.076 174.600 0.081 0.000 0.989 84 S CA 0.933 59.180 58.200 0.079 0.000 0.951 84 S CB -0.103 63.123 63.200 0.043 0.000 0.759 84 S HN 0.320 nan 8.310 nan 0.000 0.523 85 E N 0.363 120.612 120.200 0.081 0.000 2.274 85 E HA -0.021 4.326 4.350 -0.004 0.000 0.194 85 E C 1.385 178.023 176.600 0.062 0.000 0.996 85 E CA 1.329 57.767 56.400 0.063 0.000 0.840 85 E CB 0.068 29.805 29.700 0.062 0.000 0.772 85 E HN 0.670 nan 8.360 nan 0.000 0.491 86 T N -1.237 113.382 114.554 0.107 0.000 3.056 86 T HA 0.051 4.398 4.350 -0.004 0.000 0.243 86 T C -0.153 174.503 174.700 -0.074 0.000 0.995 86 T CA 0.063 62.171 62.100 0.012 0.000 1.091 86 T CB 0.127 68.985 68.868 -0.017 0.000 0.990 86 T HN 0.057 nan 8.240 nan 0.000 0.464 87 H N 2.704 121.786 119.070 0.021 0.000 2.787 87 H HA 0.349 4.903 4.556 -0.004 0.000 0.275 87 H C -0.443 174.896 175.328 0.018 0.000 1.183 87 H CA -0.985 55.077 56.048 0.023 0.000 1.290 87 H CB -0.273 29.510 29.762 0.034 0.000 1.438 87 H HN 0.178 nan 8.280 nan 0.000 0.487 88 D N 2.361 122.811 120.400 0.083 0.000 2.488 88 D HA 0.086 4.723 4.640 -0.004 0.000 0.238 88 D C 1.385 177.718 176.300 0.056 0.000 1.138 88 D CA 1.299 55.332 54.000 0.054 0.000 0.873 88 D CB 0.915 41.730 40.800 0.025 0.000 1.183 88 D HN 0.945 nan 8.370 nan 0.000 0.458 89 G N 2.441 111.265 108.800 0.040 0.000 2.180 89 G HA2 -0.350 3.607 3.960 -0.004 0.000 0.263 89 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.263 89 G C 0.976 175.894 174.900 0.030 0.000 0.989 89 G CA 0.450 45.568 45.100 0.029 0.000 0.692 89 G HN 0.644 nan 8.290 nan 0.000 0.526 90 I N -0.192 120.404 120.570 0.044 0.000 2.567 90 I HA -0.012 4.155 4.170 -0.004 0.000 0.257 90 I C 2.427 178.527 176.117 -0.028 0.000 1.184 90 I CA 1.029 62.343 61.300 0.023 0.000 1.451 90 I CB -0.023 38.003 38.000 0.044 0.000 1.089 90 I HN 0.361 nan 8.210 nan 0.000 0.441 91 L N 0.064 121.283 121.223 -0.008 0.000 2.456 91 L HA -0.158 4.180 4.340 -0.004 0.000 0.224 91 L C 1.733 178.595 176.870 -0.013 0.000 1.148 91 L CA 0.637 55.473 54.840 -0.007 0.000 0.825 91 L CB -0.311 41.771 42.059 0.039 0.000 0.937 91 L HN 0.293 nan 8.230 nan 0.000 0.450 92 Q N -0.818 118.975 119.800 -0.011 0.000 2.282 92 Q HA 0.064 4.402 4.340 -0.004 0.000 0.206 92 Q C 0.445 176.431 176.000 -0.024 0.000 0.878 92 Q CA 0.011 55.807 55.803 -0.011 0.000 0.944 92 Q CB 0.364 29.103 28.738 0.002 0.000 1.100 92 Q HN 0.349 nan 8.270 nan 0.000 0.509 93 Q N 0.925 120.701 119.800 -0.039 0.000 2.364 93 Q HA 0.097 4.435 4.340 -0.004 0.000 0.267 93 Q C -0.738 175.227 176.000 -0.058 0.000 0.999 93 Q CA 0.227 56.006 55.803 -0.039 0.000 0.886 93 Q CB 0.660 29.373 28.738 -0.041 0.000 1.243 93 Q HN -0.044 nan 8.270 nan 0.000 0.415 94 K N 3.184 123.562 120.400 -0.038 0.000 2.123 94 K HA 0.547 4.864 4.320 -0.004 0.000 0.248 94 K C -0.606 175.970 176.600 -0.039 0.000 0.969 94 K CA -0.451 55.809 56.287 -0.045 0.000 0.882 94 K CB 1.438 33.922 32.500 -0.027 0.000 1.080 94 K HN 0.592 nan 8.250 nan 0.000 0.441 95 M N 1.110 120.680 119.600 -0.051 0.000 2.501 95 M HA 0.206 4.684 4.480 -0.004 0.000 0.293 95 M C -0.643 175.635 176.300 -0.037 0.000 1.192 95 M CA -0.902 54.376 55.300 -0.037 0.000 0.886 95 M CB 2.591 35.163 32.600 -0.047 0.000 1.710 95 M HN 0.736 nan 8.290 nan 0.000 0.457 96 T N 0.089 114.632 114.554 -0.018 0.000 2.882 96 T HA 0.607 4.954 4.350 -0.004 0.000 0.287 96 T C -0.260 174.434 174.700 -0.009 0.000 0.992 96 T CA -0.791 61.304 62.100 -0.008 0.000 1.076 96 T CB 0.809 69.678 68.868 0.002 0.000 0.961 96 T HN 0.435 nan 8.240 nan 0.000 0.490 97 I N 3.137 123.708 120.570 0.001 0.000 2.307 97 I HA 0.324 4.491 4.170 -0.004 0.000 0.287 97 I C 0.566 176.691 176.117 0.013 0.000 1.054 97 I CA -0.626 60.677 61.300 0.005 0.000 1.218 97 I CB 0.384 38.397 38.000 0.023 0.000 1.398 97 I HN 0.699 nan 8.210 nan 0.000 0.475 98 K N 4.400 124.803 120.400 0.006 0.000 2.087 98 K HA 0.263 4.580 4.320 -0.004 0.000 0.255 98 K C 0.981 177.584 176.600 0.004 0.000 0.988 98 K CA -0.663 55.627 56.287 0.006 0.000 0.915 98 K CB 1.899 34.402 32.500 0.005 0.000 1.043 98 K HN 0.318 nan 8.250 nan 0.000 0.457 99 K N 1.196 121.598 120.400 0.003 0.000 2.280 99 K HA -0.123 4.195 4.320 -0.004 0.000 0.202 99 K C 1.428 178.029 176.600 0.002 0.000 1.047 99 K CA 1.228 57.515 56.287 0.001 0.000 0.942 99 K CB 0.011 32.510 32.500 -0.001 0.000 0.739 99 K HN 0.683 nan 8.250 nan 0.000 0.457 100 A N 0.610 123.432 122.820 0.004 0.000 2.167 100 A HA -0.060 4.258 4.320 -0.004 0.000 0.214 100 A C 1.196 178.784 177.584 0.007 0.000 1.151 100 A CA 0.982 53.023 52.037 0.006 0.000 0.735 100 A CB 0.006 19.009 19.000 0.006 0.000 0.802 100 A HN 0.292 nan 8.150 nan 0.000 0.467 101 D N -0.083 120.320 120.400 0.005 0.000 2.240 101 D HA 0.079 4.717 4.640 -0.004 0.000 0.206 101 D C 0.661 176.964 176.300 0.005 0.000 0.963 101 D CA 0.126 54.129 54.000 0.005 0.000 0.863 101 D CB -0.112 40.688 40.800 -0.000 0.000 0.973 101 D HN 0.372 nan 8.370 nan 0.000 0.501 102 L N 1.619 122.844 121.223 0.002 0.000 2.573 102 L HA -0.044 4.293 4.340 -0.004 0.000 0.290 102 L C 1.547 178.427 176.870 0.016 0.000 1.247 102 L CA 0.309 55.149 54.840 0.000 0.000 0.876 102 L CB 0.196 42.251 42.059 -0.006 0.000 1.123 102 L HN 0.114 nan 8.230 nan 0.000 0.505 103 T N -1.869 112.701 114.554 0.027 0.000 2.664 103 T HA 0.167 4.514 4.350 -0.004 0.000 0.232 103 T C 0.889 175.637 174.700 0.080 0.000 0.958 103 T CA -0.149 61.983 62.100 0.054 0.000 1.095 103 T CB 0.298 69.207 68.868 0.069 0.000 1.938 103 T HN 0.641 nan 8.240 nan 0.000 0.536 104 N N -0.307 118.468 118.700 0.125 0.000 2.336 104 N HA 0.022 4.759 4.740 -0.004 0.000 0.189 104 N C -0.162 175.534 175.510 0.309 0.000 1.113 104 N CA -0.284 52.868 53.050 0.170 0.000 0.858 104 N CB 0.399 38.975 38.487 0.149 0.000 0.970 104 N HN 0.784 nan 8.380 nan 0.000 0.471 105 W N 1.454 122.766 121.300 0.019 0.000 2.916 105 W HA 0.331 4.988 4.660 -0.005 0.000 0.317 105 W C -1.789 174.737 176.519 0.011 0.000 1.047 105 W CA -0.494 56.861 57.345 0.017 0.000 1.234 105 W CB 0.715 30.185 29.460 0.018 0.000 1.143 105 W HN -0.150 nan 8.180 nan 0.000 0.372 106 N N 7.299 125.715 118.700 -0.474 0.000 2.813 106 N HA 0.134 4.872 4.740 -0.004 0.000 0.282 106 N C -1.764 173.390 175.510 -0.594 0.000 1.748 106 N CA -1.016 51.776 53.050 -0.430 0.000 0.860 106 N CB 1.076 39.444 38.487 -0.199 0.000 1.204 106 N HN 0.258 nan 8.380 nan 0.000 0.490 107 P HA -0.092 nan 4.420 nan 0.000 0.218 107 P C 1.123 178.146 177.300 -0.462 0.000 1.149 107 P CA 0.873 63.523 63.100 -0.750 0.000 0.817 107 P CB 0.840 32.087 31.700 -0.755 0.000 0.785 108 V N 0.068 119.770 119.914 -0.353 0.000 2.743 108 V HA -0.081 4.037 4.120 -0.004 0.000 0.237 108 V C 2.840 178.921 176.094 -0.023 0.000 1.113 108 V CA 1.994 64.178 62.300 -0.194 0.000 1.141 108 V CB -1.628 30.102 31.823 -0.155 0.000 0.873 108 V HN 0.161 nan 8.190 nan 0.000 0.486 109 T N 0.697 115.217 114.554 -0.057 0.000 2.822 109 T HA -0.281 4.066 4.350 -0.004 0.000 0.270 109 T C 1.541 176.258 174.700 0.028 0.000 1.064 109 T CA 1.854 63.962 62.100 0.014 0.000 1.131 109 T CB -0.579 68.257 68.868 -0.053 0.000 0.858 109 T HN 0.786 nan 8.240 nan 0.000 0.483 110 E N 1.367 121.529 120.200 -0.063 0.000 2.472 110 E HA -0.090 4.257 4.350 -0.004 0.000 0.200 110 E C 1.809 178.366 176.600 -0.071 0.000 1.046 110 E CA 0.587 56.944 56.400 -0.072 0.000 0.871 110 E CB -0.222 29.406 29.700 -0.120 0.000 0.806 110 E HN 0.517 nan 8.360 nan 0.000 0.533 111 K N -0.381 119.978 120.400 -0.067 0.000 2.356 111 K HA 0.031 4.348 4.320 -0.004 0.000 0.195 111 K C 0.187 176.604 176.600 -0.305 0.000 1.037 111 K CA 0.426 56.589 56.287 -0.208 0.000 1.014 111 K CB 0.288 32.599 32.500 -0.315 0.000 0.815 111 K HN 0.210 nan 8.250 nan 0.000 0.507 112 Y N 0.291 120.546 120.300 -0.075 0.000 2.636 112 Y HA 0.146 4.693 4.550 -0.005 0.000 0.260 112 Y C 0.103 175.974 175.900 -0.048 0.000 1.177 112 Y CA -0.792 57.273 58.100 -0.057 0.000 1.209 112 Y CB 0.442 38.869 38.460 -0.056 0.000 1.166 112 Y HN -0.315 nan 8.280 nan 0.000 0.531 113 V N 1.255 121.207 119.914 0.064 0.000 2.557 113 V HA 0.186 4.303 4.120 -0.004 0.000 0.301 113 V C 1.300 177.408 176.094 0.024 0.000 1.026 113 V CA 1.280 63.599 62.300 0.032 0.000 1.137 113 V CB -0.029 31.795 31.823 0.002 0.000 0.917 113 V HN 0.754 nan 8.190 nan 0.000 0.484 114 G N 3.443 112.259 108.800 0.026 0.000 2.136 114 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.242 114 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.242 114 G C -0.040 174.878 174.900 0.030 0.000 0.989 114 G CA 0.531 45.643 45.100 0.019 0.000 0.682 114 G HN 0.814 nan 8.290 nan 0.000 0.522 115 N N -1.507 117.228 118.700 0.058 0.000 3.513 115 N HA 0.750 5.488 4.740 -0.004 0.000 0.351 115 N C -0.375 175.181 175.510 0.077 0.000 1.624 115 N CA -0.069 53.029 53.050 0.081 0.000 0.712 115 N CB 1.379 39.944 38.487 0.131 0.000 2.106 115 N HN 0.379 nan 8.380 nan 0.000 0.649 116 T N -1.034 113.572 114.554 0.086 0.000 2.909 116 T HA 0.616 4.963 4.350 -0.004 0.000 0.299 116 T C -0.878 173.771 174.700 -0.085 0.000 1.073 116 T CA -0.721 61.382 62.100 0.005 0.000 0.999 116 T CB 1.548 70.414 68.868 -0.003 0.000 1.098 116 T HN 0.312 nan 8.240 nan 0.000 0.477 117 M N 2.413 121.897 119.600 -0.193 0.000 2.464 117 M HA 0.474 4.951 4.480 -0.004 0.000 0.308 117 M C 0.158 176.342 176.300 -0.193 0.000 1.127 117 M CA -0.818 54.284 55.300 -0.331 0.000 0.913 117 M CB 2.815 35.116 32.600 -0.498 0.000 1.689 117 M HN 0.990 nan 8.290 nan 0.000 0.445 118 T N -0.740 113.716 114.554 -0.163 0.000 2.913 118 T HA 0.412 4.759 4.350 -0.004 0.000 0.287 118 T C 1.114 175.737 174.700 -0.128 0.000 1.008 118 T CA -0.841 61.193 62.100 -0.111 0.000 1.067 118 T CB 0.789 69.620 68.868 -0.061 0.000 0.996 118 T HN 0.668 nan 8.240 nan 0.000 0.513 119 L N 1.336 122.477 121.223 -0.136 0.000 2.189 119 L HA -0.140 4.198 4.340 -0.004 0.000 0.214 119 L C 3.038 179.846 176.870 -0.104 0.000 1.097 119 L CA 1.612 56.351 54.840 -0.169 0.000 0.764 119 L CB -0.954 40.952 42.059 -0.255 0.000 0.900 119 L HN 0.966 nan 8.230 nan 0.000 0.436 120 A N 0.098 122.905 122.820 -0.021 0.000 1.873 120 A HA -0.191 4.127 4.320 -0.004 0.000 0.215 120 A C 2.153 179.753 177.584 0.027 0.000 1.186 120 A CA 1.454 53.561 52.037 0.116 0.000 0.616 120 A CB -0.360 18.744 19.000 0.173 0.000 0.823 120 A HN 0.448 nan 8.150 nan 0.000 0.442 121 E N 0.025 120.204 120.200 -0.036 0.000 2.077 121 E HA -0.157 4.191 4.350 -0.004 0.000 0.193 121 E C 1.955 178.449 176.600 -0.177 0.000 0.989 121 E CA 1.170 57.516 56.400 -0.091 0.000 0.800 121 E CB -0.344 29.262 29.700 -0.156 0.000 0.746 121 E HN 0.593 nan 8.360 nan 0.000 0.452 122 L N 0.859 121.961 121.223 -0.201 0.000 2.046 122 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 122 L C 2.534 179.251 176.870 -0.255 0.000 1.077 122 L CA 0.971 55.688 54.840 -0.207 0.000 0.747 122 L CB -0.290 41.662 42.059 -0.179 0.000 0.896 122 L HN 0.074 nan 8.230 nan 0.000 0.432 123 S N -0.117 115.373 115.700 -0.351 0.000 2.368 123 S HA -0.152 4.316 4.470 -0.004 0.000 0.225 123 S C 2.132 176.221 174.600 -0.851 0.000 1.030 123 S CA 1.180 59.032 58.200 -0.580 0.000 0.999 123 S CB -0.281 62.459 63.200 -0.767 0.000 0.844 123 S HN 0.504 nan 8.310 nan 0.000 0.459 124 A N 1.232 123.535 122.820 -0.862 0.000 2.015 124 A HA 0.268 4.585 4.320 -0.004 0.000 0.219 124 A C 2.254 179.678 177.584 -0.267 0.000 1.163 124 A CA 1.410 52.993 52.037 -0.757 0.000 0.646 124 A CB -0.762 18.087 19.000 -0.252 0.000 0.806 124 A HN 0.491 nan 8.150 nan 0.000 0.448 125 A N -0.157 122.562 122.820 -0.169 0.000 1.872 125 A HA -0.054 4.264 4.320 -0.004 0.000 0.214 125 A C 2.456 180.051 177.584 0.019 0.000 1.187 125 A CA 2.294 54.328 52.037 -0.005 0.000 0.614 125 A CB -1.321 17.639 19.000 -0.066 0.000 0.826 125 A HN 0.741 nan 8.150 nan 0.000 0.442 126 T N -1.723 112.787 114.554 -0.074 0.000 2.915 126 T HA 0.007 4.355 4.350 -0.004 0.000 0.269 126 T C 1.715 176.400 174.700 -0.025 0.000 1.071 126 T CA 1.486 63.572 62.100 -0.024 0.000 1.132 126 T CB -0.392 68.444 68.868 -0.054 0.000 0.878 126 T HN 0.277 nan 8.240 nan 0.000 0.479 127 L N -0.174 120.981 121.223 -0.113 0.000 2.249 127 L HA 0.194 4.531 4.340 -0.004 0.000 0.207 127 L C 2.892 179.733 176.870 -0.049 0.000 1.090 127 L CA 0.793 55.584 54.840 -0.082 0.000 0.802 127 L CB -0.292 41.679 42.059 -0.146 0.000 0.947 127 L HN 0.257 nan 8.230 nan 0.000 0.453 128 Q N -1.703 118.051 119.800 -0.076 0.000 2.384 128 Q HA 0.051 4.389 4.340 -0.004 0.000 0.207 128 Q C 0.493 176.273 176.000 -0.367 0.000 0.904 128 Q CA 0.566 56.259 55.803 -0.183 0.000 0.933 128 Q CB 0.665 29.287 28.738 -0.192 0.000 1.077 128 Q HN 0.461 nan 8.270 nan 0.000 0.522 129 Y N -1.429 118.908 120.300 0.061 0.000 2.610 129 Y HA 0.223 4.770 4.550 -0.004 0.000 0.254 129 Y C 0.634 176.690 175.900 0.259 0.000 1.110 129 Y CA -0.267 57.920 58.100 0.144 0.000 1.238 129 Y CB 1.259 39.775 38.460 0.092 0.000 1.322 129 Y HN -0.148 nan 8.280 nan 0.000 0.547 130 S N 1.526 117.384 115.700 0.262 0.000 3.587 130 S HA -0.228 4.239 4.470 -0.004 0.000 0.337 130 S C -0.047 174.771 174.600 0.363 0.000 1.119 130 S CA 0.697 59.037 58.200 0.233 0.000 0.976 130 S CB -1.225 62.063 63.200 0.147 0.000 0.922 130 S HN 0.562 nan 8.310 nan 0.000 0.503 131 D N 0.856 121.414 120.400 0.265 0.000 2.472 131 D HA 0.050 4.688 4.640 -0.004 0.000 0.248 131 D C 1.204 177.591 176.300 0.143 0.000 1.174 131 D CA 0.126 54.210 54.000 0.140 0.000 0.883 131 D CB 0.361 41.153 40.800 -0.013 0.000 1.149 131 D HN 0.410 nan 8.370 nan 0.000 0.488 132 N N 2.036 120.851 118.700 0.191 0.000 2.376 132 N HA -0.073 4.664 4.740 -0.004 0.000 0.177 132 N C 1.490 177.039 175.510 0.066 0.000 1.024 132 N CA 0.590 53.722 53.050 0.137 0.000 0.893 132 N CB 0.092 38.686 38.487 0.178 0.000 0.980 132 N HN 0.394 nan 8.380 nan 0.000 0.439 133 T N 0.653 115.226 114.554 0.032 0.000 2.812 133 T HA 0.028 4.376 4.350 -0.004 0.000 0.264 133 T C 1.940 176.631 174.700 -0.014 0.000 1.042 133 T CA 1.178 63.280 62.100 0.003 0.000 1.140 133 T CB -0.172 68.683 68.868 -0.022 0.000 0.870 133 T HN 0.278 nan 8.240 nan 0.000 0.445 134 A N 1.533 124.335 122.820 -0.030 0.000 1.930 134 A HA -0.062 4.256 4.320 -0.004 0.000 0.217 134 A C 2.226 179.787 177.584 -0.037 0.000 1.175 134 A CA 1.826 53.830 52.037 -0.055 0.000 0.627 134 A CB -0.646 18.305 19.000 -0.081 0.000 0.815 134 A HN 0.449 nan 8.150 nan 0.000 0.443 135 M N 0.798 120.393 119.600 -0.007 0.000 2.080 135 M HA -0.143 4.335 4.480 -0.004 0.000 0.260 135 M C 1.296 177.604 176.300 0.013 0.000 1.068 135 M CA 2.142 57.446 55.300 0.007 0.000 1.109 135 M CB -0.862 31.759 32.600 0.036 0.000 1.342 135 M HN 0.349 nan 8.290 nan 0.000 0.405 136 N N 0.235 118.945 118.700 0.018 0.000 2.244 136 N HA -0.117 4.621 4.740 -0.004 0.000 0.183 136 N C 1.573 177.092 175.510 0.014 0.000 1.016 136 N CA 0.984 54.046 53.050 0.021 0.000 0.866 136 N CB -0.340 38.161 38.487 0.022 0.000 0.980 136 N HN 0.365 nan 8.380 nan 0.000 0.430 137 K N 0.983 121.383 120.400 -0.001 0.000 2.097 137 K HA 0.040 4.358 4.320 -0.004 0.000 0.205 137 K C 2.078 178.686 176.600 0.014 0.000 1.050 137 K CA 0.448 56.732 56.287 -0.004 0.000 0.938 137 K CB -0.452 32.027 32.500 -0.035 0.000 0.718 137 K HN 0.263 nan 8.250 nan 0.000 0.442 138 L N 0.529 121.753 121.223 0.001 0.000 2.093 138 L HA -0.119 4.218 4.340 -0.004 0.000 0.208 138 L C 2.363 179.272 176.870 0.065 0.000 1.085 138 L CA 0.799 55.653 54.840 0.023 0.000 0.755 138 L CB -0.455 41.594 42.059 -0.018 0.000 0.904 138 L HN 0.086 nan 8.230 nan 0.000 0.435 139 L N -0.360 120.888 121.223 0.043 0.000 2.141 139 L HA -0.156 4.181 4.340 -0.004 0.000 0.209 139 L C 2.825 179.715 176.870 0.033 0.000 1.094 139 L CA 0.925 55.790 54.840 0.042 0.000 0.763 139 L CB -0.634 41.450 42.059 0.040 0.000 0.908 139 L HN 0.231 nan 8.230 nan 0.000 0.437 140 A N -0.408 122.434 122.820 0.038 0.000 1.897 140 A HA -0.262 4.056 4.320 -0.004 0.000 0.215 140 A C 2.128 179.727 177.584 0.024 0.000 1.181 140 A CA 1.659 53.712 52.037 0.027 0.000 0.620 140 A CB -0.738 18.279 19.000 0.028 0.000 0.821 140 A HN 0.516 nan 8.150 nan 0.000 0.443 141 H N -0.130 118.923 119.070 -0.029 0.000 2.353 141 H HA 0.025 4.579 4.556 -0.004 0.000 0.300 141 H C 1.598 176.900 175.328 -0.044 0.000 1.090 141 H CA 1.909 57.933 56.048 -0.040 0.000 1.327 141 H CB -0.255 29.477 29.762 -0.051 0.000 1.383 141 H HN 0.342 nan 8.280 nan 0.000 0.508 142 L N -1.030 120.127 121.223 -0.111 0.000 2.291 142 L HA 0.098 4.435 4.340 -0.004 0.000 0.214 142 L C 1.770 178.568 176.870 -0.121 0.000 1.120 142 L CA 0.826 55.579 54.840 -0.145 0.000 0.799 142 L CB 0.060 42.110 42.059 -0.015 0.000 0.925 142 L HN 0.731 nan 8.230 nan 0.000 0.446 143 G N -0.860 107.891 108.800 -0.081 0.000 2.163 143 G HA2 0.031 3.989 3.960 -0.004 0.000 0.213 143 G HA3 0.031 3.989 3.960 -0.004 0.000 0.213 143 G C 0.467 175.360 174.900 -0.012 0.000 0.991 143 G CA -0.254 44.815 45.100 -0.051 0.000 0.653 143 G HN 0.836 nan 8.290 nan 0.000 0.518 144 G N -1.447 107.356 108.800 0.005 0.000 2.459 144 G HA2 0.366 4.324 3.960 -0.004 0.000 0.685 144 G HA3 0.366 4.324 3.960 -0.004 0.000 0.685 144 G C -1.246 173.682 174.900 0.046 0.000 1.303 144 G CA 0.135 45.249 45.100 0.024 0.000 0.907 144 G HN 0.385 nan 8.290 nan 0.000 0.632 145 P HA -0.057 nan 4.420 nan 0.000 0.216 145 P C 2.138 179.504 177.300 0.110 0.000 1.150 145 P CA 2.221 65.375 63.100 0.090 0.000 0.843 145 P CB -0.038 31.704 31.700 0.070 0.000 0.787 146 G N -0.304 108.543 108.800 0.079 0.000 2.475 146 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.220 146 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.220 146 G C 1.516 176.471 174.900 0.093 0.000 1.125 146 G CA 0.817 45.965 45.100 0.080 0.000 0.755 146 G HN 0.271 nan 8.290 nan 0.000 0.565 147 N N 0.047 118.796 118.700 0.081 0.000 2.354 147 N HA -0.035 4.702 4.740 -0.004 0.000 0.179 147 N C 2.273 177.858 175.510 0.124 0.000 1.021 147 N CA 0.716 53.814 53.050 0.081 0.000 0.887 147 N CB 0.035 38.545 38.487 0.039 0.000 0.974 147 N HN 0.232 nan 8.380 nan 0.000 0.437 148 V N 1.024 121.029 119.914 0.151 0.000 2.379 148 V HA -0.141 3.977 4.120 -0.004 0.000 0.245 148 V C 2.182 178.402 176.094 0.210 0.000 1.044 148 V CA 1.559 63.975 62.300 0.195 0.000 1.036 148 V CB -0.885 31.082 31.823 0.240 0.000 0.664 148 V HN 0.277 nan 8.190 nan 0.000 0.453 149 T N 0.686 115.409 114.554 0.282 0.000 2.746 149 T HA -0.171 4.177 4.350 -0.004 0.000 0.267 149 T C 2.082 176.865 174.700 0.138 0.000 1.039 149 T CA 1.657 63.937 62.100 0.301 0.000 1.142 149 T CB -0.416 68.615 68.868 0.272 0.000 0.866 149 T HN 0.564 nan 8.240 nan 0.000 0.444 150 A N 1.023 123.918 122.820 0.125 0.000 1.933 150 A HA -0.036 4.281 4.320 -0.004 0.000 0.218 150 A C 1.995 179.627 177.584 0.081 0.000 1.175 150 A CA 1.313 53.403 52.037 0.089 0.000 0.628 150 A CB -0.903 18.151 19.000 0.090 0.000 0.814 150 A HN 0.489 nan 8.150 nan 0.000 0.444 151 F N 1.126 121.057 119.950 -0.031 0.000 2.146 151 F HA -0.024 4.501 4.527 -0.004 0.000 0.298 151 F C 2.468 178.204 175.800 -0.107 0.000 1.096 151 F CA 0.944 58.908 58.000 -0.060 0.000 1.275 151 F CB -0.642 38.318 39.000 -0.068 0.000 1.008 151 F HN 0.243 nan 8.300 nan 0.000 0.480 152 A N 1.281 123.887 122.820 -0.356 0.000 1.908 152 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 152 A C 2.392 179.788 177.584 -0.313 0.000 1.181 152 A CA 1.769 53.511 52.037 -0.493 0.000 0.627 152 A CB -0.714 17.959 19.000 -0.546 0.000 0.818 152 A HN 0.453 nan 8.150 nan 0.000 0.445 153 R N 0.260 120.665 120.500 -0.158 0.000 2.081 153 R HA -0.122 4.215 4.340 -0.004 0.000 0.235 153 R C 2.494 178.713 176.300 -0.136 0.000 1.131 153 R CA 1.670 57.714 56.100 -0.093 0.000 0.960 153 R CB -0.877 29.408 30.300 -0.024 0.000 0.856 153 R HN 0.721 nan 8.270 nan 0.000 0.436 154 S N 1.578 117.172 115.700 -0.176 0.000 2.465 154 S HA -0.099 4.368 4.470 -0.004 0.000 0.241 154 S C 1.814 176.280 174.600 -0.223 0.000 1.000 154 S CA 1.171 59.274 58.200 -0.162 0.000 0.964 154 S CB -0.536 62.599 63.200 -0.107 0.000 0.763 154 S HN 0.564 nan 8.310 nan 0.000 0.512 155 I N -3.857 116.514 120.570 -0.332 0.000 3.927 155 I HA 0.651 4.819 4.170 -0.004 0.000 0.332 155 I C 1.199 177.213 176.117 -0.172 0.000 1.485 155 I CA -0.013 61.121 61.300 -0.276 0.000 1.131 155 I CB -0.035 37.724 38.000 -0.403 0.000 1.092 155 I HN 0.313 nan 8.210 nan 0.000 0.410 156 G N 1.301 110.021 108.800 -0.133 0.000 2.176 156 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.232 156 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.232 156 G C -0.170 174.693 174.900 -0.061 0.000 0.986 156 G CA 0.198 45.250 45.100 -0.080 0.000 0.643 156 G HN 0.526 nan 8.290 nan 0.000 0.522 157 D N 1.584 121.934 120.400 -0.083 0.000 2.380 157 D HA 0.493 5.131 4.640 -0.004 0.000 0.230 157 D C 1.638 177.945 176.300 0.013 0.000 1.154 157 D CA 0.588 54.570 54.000 -0.029 0.000 0.859 157 D CB 0.804 41.577 40.800 -0.046 0.000 1.045 157 D HN 0.277 nan 8.370 nan 0.000 0.495 158 T N -0.407 114.167 114.554 0.034 0.000 3.105 158 T HA 0.090 4.438 4.350 -0.004 0.000 0.253 158 T C 1.220 175.965 174.700 0.075 0.000 1.047 158 T CA -0.092 62.036 62.100 0.047 0.000 0.944 158 T CB 0.313 69.197 68.868 0.026 0.000 1.016 158 T HN 0.193 nan 8.240 nan 0.000 0.544 159 T N 0.844 115.462 114.554 0.106 0.000 3.046 159 T HA 0.294 4.642 4.350 -0.004 0.000 0.242 159 T C 0.229 175.026 174.700 0.162 0.000 1.018 159 T CA -0.470 61.698 62.100 0.114 0.000 1.131 159 T CB -0.253 68.681 68.868 0.110 0.000 0.904 159 T HN 0.443 nan 8.240 nan 0.000 0.459 160 F N 4.813 124.788 119.950 0.042 0.000 2.595 160 F HA 0.272 4.797 4.527 -0.003 0.000 0.359 160 F C 0.550 176.376 175.800 0.044 0.000 1.147 160 F CA -0.498 57.534 58.000 0.054 0.000 1.341 160 F CB 0.365 39.396 39.000 0.053 0.000 1.104 160 F HN 0.094 nan 8.300 nan 0.000 0.603 161 R N 5.630 125.935 120.500 -0.325 0.000 2.560 161 R HA 0.588 4.925 4.340 -0.004 0.000 0.267 161 R C -2.576 173.523 176.300 -0.335 0.000 1.150 161 R CA -1.097 54.934 56.100 -0.115 0.000 0.997 161 R CB 0.763 31.042 30.300 -0.034 0.000 1.250 161 R HN 0.646 nan 8.270 nan 0.000 0.433 162 L N 2.686 123.857 121.223 -0.087 0.000 2.313 162 L HA 0.485 4.823 4.340 -0.004 0.000 0.283 162 L C -0.374 176.501 176.870 0.009 0.000 1.013 162 L CA 0.065 54.867 54.840 -0.063 0.000 0.816 162 L CB 1.770 43.898 42.059 0.116 0.000 1.236 162 L HN 0.837 nan 8.230 nan 0.000 0.419 163 D N 3.416 123.806 120.400 -0.016 0.000 2.473 163 D HA 0.190 4.828 4.640 -0.004 0.000 0.230 163 D C 0.181 176.487 176.300 0.010 0.000 1.097 163 D CA 0.249 54.249 54.000 0.001 0.000 0.861 163 D CB 1.045 41.837 40.800 -0.014 0.000 1.114 163 D HN 0.448 nan 8.370 nan 0.000 0.500 164 R N 0.628 121.132 120.500 0.008 0.000 2.855 164 R HA 0.426 4.763 4.340 -0.004 0.000 0.266 164 R C -0.626 175.689 176.300 0.025 0.000 1.034 164 R CA -0.833 55.277 56.100 0.016 0.000 0.944 164 R CB 1.602 31.909 30.300 0.011 0.000 1.219 164 R HN -0.164 nan 8.270 nan 0.000 0.474 165 K N 0.003 120.420 120.400 0.028 0.000 2.267 165 K HA 0.337 4.655 4.320 -0.004 0.000 0.236 165 K C -0.383 176.238 176.600 0.035 0.000 1.030 165 K CA -0.880 55.427 56.287 0.034 0.000 0.930 165 K CB 0.444 32.963 32.500 0.032 0.000 1.182 165 K HN 0.151 nan 8.250 nan 0.000 0.474 166 E N 1.345 121.570 120.200 0.041 0.000 2.373 166 E HA 0.051 4.398 4.350 -0.004 0.000 0.267 166 E C -1.711 174.918 176.600 0.048 0.000 1.032 166 E CA -1.662 54.768 56.400 0.049 0.000 0.889 166 E CB 0.559 30.296 29.700 0.062 0.000 0.984 166 E HN 0.518 nan 8.360 nan 0.000 0.425 167 P HA 0.133 nan 4.420 nan 0.000 0.275 167 P C 0.214 177.542 177.300 0.046 0.000 1.310 167 P CA 0.171 63.304 63.100 0.055 0.000 0.904 167 P CB 0.635 32.375 31.700 0.066 0.000 1.381 168 E N 1.016 121.239 120.200 0.039 0.000 2.267 168 E HA -0.148 4.200 4.350 -0.004 0.000 0.197 168 E C 1.666 178.283 176.600 0.029 0.000 0.998 168 E CA 1.028 57.448 56.400 0.034 0.000 0.830 168 E CB -1.085 28.632 29.700 0.027 0.000 0.751 168 E HN 0.328 nan 8.360 nan 0.000 0.491 169 L N -1.655 119.583 121.223 0.025 0.000 2.622 169 L HA 0.098 4.435 4.340 -0.004 0.000 0.233 169 L C 0.452 177.329 176.870 0.013 0.000 1.156 169 L CA 1.212 56.059 54.840 0.011 0.000 0.866 169 L CB -0.413 41.650 42.059 0.006 0.000 0.980 169 L HN -0.090 nan 8.230 nan 0.000 0.448 170 N N -0.720 118.000 118.700 0.034 0.000 2.230 170 N HA -0.015 4.723 4.740 -0.004 0.000 0.202 170 N C 1.499 177.059 175.510 0.083 0.000 1.119 170 N CA 0.611 53.692 53.050 0.051 0.000 0.851 170 N CB 0.135 38.659 38.487 0.063 0.000 0.990 170 N HN 0.527 nan 8.380 nan 0.000 0.497 171 T N -1.325 113.273 114.554 0.073 0.000 2.778 171 T HA -0.175 4.172 4.350 -0.004 0.000 0.269 171 T C 1.501 176.303 174.700 0.170 0.000 1.050 171 T CA 0.855 63.021 62.100 0.110 0.000 1.137 171 T CB -0.516 68.400 68.868 0.079 0.000 0.860 171 T HN 0.233 nan 8.240 nan 0.000 0.468 172 A N 0.920 123.790 122.820 0.083 0.000 2.665 172 A HA -0.138 4.180 4.320 -0.004 0.000 0.301 172 A C 0.405 177.921 177.584 -0.115 0.000 1.509 172 A CA 0.717 52.771 52.037 0.029 0.000 0.789 172 A CB -2.637 16.424 19.000 0.102 0.000 1.024 172 A HN 0.783 nan 8.150 nan 0.000 0.460 173 I N 0.262 120.750 120.570 -0.136 0.000 2.598 173 I HA 0.141 4.309 4.170 -0.004 0.000 0.284 173 I C -1.711 174.152 176.117 -0.425 0.000 1.140 173 I CA -1.726 59.370 61.300 -0.339 0.000 1.420 173 I CB 0.460 38.398 38.000 -0.104 0.000 1.387 173 I HN 0.134 nan 8.210 nan 0.000 0.553 174 P HA -0.005 nan 4.420 nan 0.000 0.262 174 P C 0.850 177.998 177.300 -0.254 0.000 1.182 174 P CA 0.882 63.735 63.100 -0.412 0.000 0.761 174 P CB 0.595 32.051 31.700 -0.407 0.000 0.795 175 G N 2.381 111.052 108.800 -0.214 0.000 2.299 175 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.237 175 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.237 175 G C 0.302 175.123 174.900 -0.131 0.000 1.027 175 G CA 0.069 45.076 45.100 -0.156 0.000 0.619 175 G HN 0.635 nan 8.290 nan 0.000 0.513 176 D N 1.266 121.584 120.400 -0.137 0.000 2.425 176 D HA 0.346 4.984 4.640 -0.004 0.000 0.247 176 D C 1.319 177.558 176.300 -0.103 0.000 1.147 176 D CA 0.129 54.067 54.000 -0.104 0.000 0.879 176 D CB 0.569 41.311 40.800 -0.096 0.000 1.179 176 D HN 0.536 nan 8.370 nan 0.000 0.456 177 E N 2.309 122.461 120.200 -0.081 0.000 2.452 177 E HA 0.045 4.392 4.350 -0.004 0.000 0.197 177 E C 0.280 176.835 176.600 -0.075 0.000 1.022 177 E CA -0.168 56.186 56.400 -0.077 0.000 0.890 177 E CB 0.480 30.144 29.700 -0.061 0.000 0.918 177 E HN 0.315 nan 8.360 nan 0.000 0.496 178 R N 2.218 122.678 120.500 -0.066 0.000 2.583 178 R HA -0.055 4.283 4.340 -0.004 0.000 0.274 178 R C -0.205 176.042 176.300 -0.088 0.000 0.998 178 R CA 0.447 56.508 56.100 -0.064 0.000 1.081 178 R CB 0.056 30.329 30.300 -0.045 0.000 0.940 178 R HN 0.104 nan 8.270 nan 0.000 0.413 179 D N 0.656 120.986 120.400 -0.116 0.000 2.686 179 D HA -0.170 4.467 4.640 -0.004 0.000 0.235 179 D C -0.066 176.121 176.300 -0.188 0.000 1.160 179 D CA 1.731 55.630 54.000 -0.169 0.000 0.645 179 D CB -0.916 39.819 40.800 -0.108 0.000 1.039 179 D HN 0.743 nan 8.370 nan 0.000 0.423 180 T N -3.866 110.573 114.554 -0.192 0.000 2.888 180 T HA 0.786 5.133 4.350 -0.004 0.000 0.288 180 T C -0.010 174.622 174.700 -0.114 0.000 1.063 180 T CA -0.415 61.604 62.100 -0.135 0.000 1.010 180 T CB 3.694 72.511 68.868 -0.085 0.000 1.214 180 T HN 0.084 nan 8.240 nan 0.000 0.533 181 T N -0.382 114.189 114.554 0.028 0.000 2.658 181 T HA 0.614 4.962 4.350 -0.004 0.000 0.305 181 T C -1.455 173.414 174.700 0.281 0.000 1.551 181 T CA -0.171 62.011 62.100 0.136 0.000 0.985 181 T CB 0.992 69.972 68.868 0.185 0.000 1.731 181 T HN 1.355 nan 8.240 nan 0.000 0.486 182 S N 0.861 116.725 115.700 0.273 0.000 2.621 182 S HA 0.660 5.127 4.470 -0.004 0.000 0.302 182 S C -2.231 172.506 174.600 0.227 0.000 1.093 182 S CA -1.245 57.138 58.200 0.305 0.000 1.017 182 S CB 1.649 64.964 63.200 0.191 0.000 1.077 182 S HN 0.463 nan 8.310 nan 0.000 0.517 183 P HA -0.088 nan 4.420 nan 0.000 0.214 183 P C 1.649 178.904 177.300 -0.075 0.000 1.163 183 P CA 0.549 63.575 63.100 -0.124 0.000 0.883 183 P CB -0.002 31.629 31.700 -0.115 0.000 0.788 184 L N -0.747 120.476 121.223 0.000 0.000 2.131 184 L HA -0.057 4.280 4.340 -0.004 0.000 0.210 184 L C 2.096 178.971 176.870 0.008 0.000 1.092 184 L CA 1.825 56.664 54.840 -0.002 0.000 0.759 184 L CB -1.480 40.590 42.059 0.017 0.000 0.903 184 L HN -0.137 nan 8.230 nan 0.000 0.435 185 A N -0.962 121.884 122.820 0.042 0.000 1.872 185 A HA -0.196 4.121 4.320 -0.004 0.000 0.214 185 A C 2.285 179.902 177.584 0.056 0.000 1.187 185 A CA 1.827 53.899 52.037 0.057 0.000 0.614 185 A CB -0.609 18.450 19.000 0.098 0.000 0.826 185 A HN 0.480 nan 8.150 nan 0.000 0.442 186 M N 0.203 119.844 119.600 0.068 0.000 2.229 186 M HA 0.041 4.519 4.480 -0.004 0.000 0.264 186 M C 2.055 178.351 176.300 -0.007 0.000 1.063 186 M CA 1.485 56.825 55.300 0.067 0.000 1.114 186 M CB -0.500 32.144 32.600 0.073 0.000 1.387 186 M HN 0.373 nan 8.290 nan 0.000 0.420 187 A N -0.151 122.639 122.820 -0.051 0.000 1.898 187 A HA -0.178 4.140 4.320 -0.004 0.000 0.216 187 A C 2.164 179.720 177.584 -0.046 0.000 1.181 187 A CA 1.834 53.831 52.037 -0.067 0.000 0.620 187 A CB -0.584 18.368 19.000 -0.081 0.000 0.819 187 A HN 0.576 nan 8.150 nan 0.000 0.442 188 K N -0.235 120.146 120.400 -0.030 0.000 2.148 188 K HA -0.026 4.292 4.320 -0.004 0.000 0.204 188 K C 2.285 178.867 176.600 -0.031 0.000 1.050 188 K CA 1.337 57.606 56.287 -0.030 0.000 0.942 188 K CB -0.126 32.361 32.500 -0.021 0.000 0.724 188 K HN 0.395 nan 8.250 nan 0.000 0.446 189 S N 1.270 116.957 115.700 -0.023 0.000 2.371 189 S HA -0.077 4.390 4.470 -0.004 0.000 0.224 189 S C 1.763 176.353 174.600 -0.017 0.000 1.029 189 S CA 0.687 58.867 58.200 -0.034 0.000 0.978 189 S CB -0.117 63.062 63.200 -0.035 0.000 0.833 189 S HN 0.146 nan 8.310 nan 0.000 0.466 190 L N 2.186 123.405 121.223 -0.006 0.000 2.141 190 L HA 0.041 4.379 4.340 -0.004 0.000 0.209 190 L C 2.283 179.144 176.870 -0.015 0.000 1.094 190 L CA 1.548 56.390 54.840 0.002 0.000 0.763 190 L CB -0.470 41.584 42.059 -0.008 0.000 0.908 190 L HN 0.163 nan 8.230 nan 0.000 0.437 191 R N -0.357 120.121 120.500 -0.037 0.000 2.073 191 R HA -0.179 4.159 4.340 -0.004 0.000 0.234 191 R C 2.250 178.536 176.300 -0.023 0.000 1.134 191 R CA 1.722 57.793 56.100 -0.048 0.000 0.952 191 R CB -0.153 30.112 30.300 -0.058 0.000 0.850 191 R HN 0.311 nan 8.270 nan 0.000 0.433 192 K N 0.238 120.626 120.400 -0.021 0.000 2.152 192 K HA -0.126 4.192 4.320 -0.004 0.000 0.206 192 K C 2.089 178.695 176.600 0.011 0.000 1.048 192 K CA 1.424 57.702 56.287 -0.014 0.000 0.933 192 K CB -0.074 32.405 32.500 -0.036 0.000 0.721 192 K HN 0.252 nan 8.250 nan 0.000 0.447 193 L N 0.152 121.391 121.223 0.027 0.000 2.162 193 L HA -0.078 4.259 4.340 -0.004 0.000 0.205 193 L C 2.400 179.316 176.870 0.076 0.000 1.086 193 L CA 1.270 56.152 54.840 0.070 0.000 0.778 193 L CB -0.354 41.765 42.059 0.100 0.000 0.928 193 L HN 0.297 nan 8.230 nan 0.000 0.446 194 T N -4.196 110.397 114.554 0.064 0.000 3.040 194 T HA 0.248 4.596 4.350 -0.004 0.000 0.250 194 T C 1.338 176.096 174.700 0.097 0.000 1.058 194 T CA 0.066 62.221 62.100 0.092 0.000 0.988 194 T CB 0.370 69.299 68.868 0.101 0.000 0.993 194 T HN 0.177 nan 8.240 nan 0.000 0.519 195 L N -0.777 120.478 121.223 0.054 0.000 2.966 195 L HA 0.474 4.812 4.340 -0.004 0.000 0.262 195 L C 1.809 178.698 176.870 0.032 0.000 1.068 195 L CA -0.017 54.854 54.840 0.051 0.000 1.004 195 L CB -0.202 41.861 42.059 0.007 0.000 1.629 195 L HN 0.348 nan 8.230 nan 0.000 0.542 196 G N -0.373 108.438 108.800 0.017 0.000 2.546 196 G HA2 0.078 4.036 3.960 -0.004 0.000 0.239 196 G HA3 0.078 4.036 3.960 -0.004 0.000 0.239 196 G C -0.207 174.703 174.900 0.018 0.000 1.476 196 G CA -0.033 45.073 45.100 0.010 0.000 1.064 196 G HN 0.071 nan 8.290 nan 0.000 0.561 197 D N 0.026 120.433 120.400 0.011 0.000 2.463 197 D HA 0.261 4.899 4.640 -0.004 0.000 0.224 197 D C 1.898 178.212 176.300 0.022 0.000 1.174 197 D CA 0.298 54.308 54.000 0.017 0.000 0.829 197 D CB 0.778 41.584 40.800 0.010 0.000 0.993 197 D HN 0.291 nan 8.370 nan 0.000 0.497 198 A N 0.239 123.073 122.820 0.023 0.000 1.969 198 A HA 0.004 4.321 4.320 -0.004 0.000 0.218 198 A C 1.107 178.744 177.584 0.087 0.000 1.169 198 A CA 0.829 52.885 52.037 0.032 0.000 0.635 198 A CB 0.059 19.064 19.000 0.009 0.000 0.810 198 A HN 0.204 nan 8.150 nan 0.000 0.445 199 L N -1.877 119.397 121.223 0.084 0.000 2.319 199 L HA 0.670 5.008 4.340 -0.004 0.000 0.267 199 L C 0.461 177.364 176.870 0.054 0.000 1.011 199 L CA -0.955 53.939 54.840 0.090 0.000 0.818 199 L CB 1.821 43.938 42.059 0.096 0.000 1.316 199 L HN 0.180 nan 8.230 nan 0.000 0.432 200 A N 0.554 123.401 122.820 0.045 0.000 2.296 200 A HA 0.503 4.820 4.320 -0.004 0.000 0.264 200 A C 1.202 178.794 177.584 0.014 0.000 1.097 200 A CA 0.352 52.404 52.037 0.026 0.000 0.811 200 A CB 0.220 19.233 19.000 0.022 0.000 1.072 200 A HN 0.933 nan 8.150 nan 0.000 0.495 201 G N 0.487 109.289 108.800 0.004 0.000 2.586 201 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.218 201 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.218 201 G C -0.228 174.658 174.900 -0.023 0.000 1.216 201 G CA 1.551 46.647 45.100 -0.007 0.000 0.786 201 G HN 0.646 nan 8.290 nan 0.000 0.583 202 P HA -0.101 nan 4.420 nan 0.000 0.217 202 P C 1.518 178.773 177.300 -0.075 0.000 1.150 202 P CA 1.490 64.557 63.100 -0.056 0.000 0.832 202 P CB -0.038 31.634 31.700 -0.047 0.000 0.787 203 Q N -0.323 119.450 119.800 -0.045 0.000 2.119 203 Q HA -0.079 4.258 4.340 -0.004 0.000 0.201 203 Q C 2.501 178.479 176.000 -0.036 0.000 0.972 203 Q CA 1.331 57.108 55.803 -0.043 0.000 0.847 203 Q CB -0.764 27.976 28.738 0.003 0.000 0.903 203 Q HN 0.225 nan 8.270 nan 0.000 0.433 204 R N -0.035 120.459 120.500 -0.010 0.000 2.075 204 R HA -0.062 4.275 4.340 -0.004 0.000 0.232 204 R C 1.956 178.246 176.300 -0.016 0.000 1.126 204 R CA 1.267 57.374 56.100 0.013 0.000 0.963 204 R CB -0.251 30.066 30.300 0.027 0.000 0.858 204 R HN 0.266 nan 8.270 nan 0.000 0.435 205 A N 0.436 123.223 122.820 -0.056 0.000 1.930 205 A HA -0.201 4.116 4.320 -0.004 0.000 0.217 205 A C 2.053 179.538 177.584 -0.164 0.000 1.175 205 A CA 1.449 53.432 52.037 -0.090 0.000 0.627 205 A CB -0.476 18.466 19.000 -0.097 0.000 0.815 205 A HN 0.446 nan 8.150 nan 0.000 0.443 206 Q N -0.696 118.954 119.800 -0.250 0.000 2.167 206 Q HA -0.083 4.255 4.340 -0.004 0.000 0.202 206 Q C 1.789 177.488 176.000 -0.500 0.000 0.970 206 Q CA 1.498 56.988 55.803 -0.520 0.000 0.855 206 Q CB -0.429 27.898 28.738 -0.685 0.000 0.911 206 Q HN 0.495 nan 8.270 nan 0.000 0.438 207 L N -0.739 120.392 121.223 -0.154 0.000 2.027 207 L HA -0.076 4.262 4.340 -0.004 0.000 0.206 207 L C 2.081 179.026 176.870 0.125 0.000 1.074 207 L CA 1.495 56.404 54.840 0.116 0.000 0.745 207 L CB -0.840 41.310 42.059 0.151 0.000 0.898 207 L HN 0.139 nan 8.230 nan 0.000 0.433 208 V N 0.044 119.999 119.914 0.068 0.000 2.332 208 V HA -0.343 3.774 4.120 -0.004 0.000 0.248 208 V C 2.362 178.494 176.094 0.064 0.000 1.055 208 V CA 2.127 64.492 62.300 0.109 0.000 1.038 208 V CB -0.816 31.061 31.823 0.091 0.000 0.651 208 V HN 0.564 nan 8.190 nan 0.000 0.450 209 D N -1.261 119.114 120.400 -0.040 0.000 2.117 209 D HA -0.199 4.439 4.640 -0.004 0.000 0.197 209 D C 1.970 178.308 176.300 0.064 0.000 0.987 209 D CA 1.276 55.239 54.000 -0.062 0.000 0.829 209 D CB -0.119 40.566 40.800 -0.191 0.000 0.961 209 D HN 0.472 nan 8.370 nan 0.000 0.460 210 W N 0.535 121.847 121.300 0.021 0.000 2.381 210 W HA 0.019 4.678 4.660 -0.003 0.000 0.301 210 W C 2.172 178.704 176.519 0.022 0.000 1.205 210 W CA 0.370 57.727 57.345 0.019 0.000 1.285 210 W CB -0.972 28.501 29.460 0.022 0.000 1.133 210 W HN 0.138 nan 8.180 nan 0.000 0.521 211 L N 0.048 121.436 121.223 0.274 0.000 2.141 211 L HA -0.179 4.159 4.340 -0.004 0.000 0.209 211 L C 2.296 179.252 176.870 0.143 0.000 1.094 211 L CA 1.264 56.214 54.840 0.183 0.000 0.763 211 L CB -0.667 41.499 42.059 0.179 0.000 0.908 211 L HN -0.133 nan 8.230 nan 0.000 0.437 212 K N -0.234 120.249 120.400 0.138 0.000 2.288 212 K HA -0.031 4.286 4.320 -0.004 0.000 0.201 212 K C 1.612 178.256 176.600 0.073 0.000 1.048 212 K CA 0.906 57.254 56.287 0.102 0.000 0.956 212 K CB -0.084 32.450 32.500 0.058 0.000 0.746 212 K HN 0.321 nan 8.250 nan 0.000 0.461 213 G N 0.925 109.776 108.800 0.085 0.000 3.371 213 G HA2 -0.070 3.887 3.960 -0.004 0.000 0.248 213 G HA3 -0.070 3.887 3.960 -0.004 0.000 0.248 213 G C -0.154 174.742 174.900 -0.007 0.000 1.161 213 G CA -0.433 44.700 45.100 0.054 0.000 0.796 213 G HN 0.135 nan 8.290 nan 0.000 0.539 214 N N 0.661 119.361 118.700 0.000 0.000 2.492 214 N HA 0.138 4.876 4.740 -0.004 0.000 0.262 214 N C 1.565 177.018 175.510 -0.095 0.000 1.202 214 N CA 0.788 53.804 53.050 -0.056 0.000 0.926 214 N CB 1.159 39.642 38.487 -0.006 0.000 1.078 214 N HN 0.008 nan 8.380 nan 0.000 0.454 215 T N -1.940 112.502 114.554 -0.187 0.000 3.023 215 T HA 0.016 4.363 4.350 -0.004 0.000 0.253 215 T C 1.213 175.870 174.700 -0.071 0.000 1.038 215 T CA 0.592 62.600 62.100 -0.153 0.000 0.962 215 T CB -0.446 68.251 68.868 -0.285 0.000 1.018 215 T HN 0.559 nan 8.240 nan 0.000 0.521 216 T N -1.941 112.577 114.554 -0.060 0.000 3.069 216 T HA 0.366 4.714 4.350 -0.004 0.000 0.252 216 T C 1.685 176.363 174.700 -0.036 0.000 1.053 216 T CA 0.270 62.349 62.100 -0.036 0.000 0.964 216 T CB -0.013 68.831 68.868 -0.040 0.000 1.005 216 T HN 0.349 nan 8.240 nan 0.000 0.532 217 G N 0.280 109.066 108.800 -0.024 0.000 3.434 217 G HA2 0.429 4.386 3.960 -0.004 0.000 0.258 217 G HA3 0.429 4.386 3.960 -0.004 0.000 0.258 217 G C 1.214 176.111 174.900 -0.005 0.000 1.128 217 G CA 0.034 45.126 45.100 -0.014 0.000 0.792 217 G HN 0.507 nan 8.290 nan 0.000 0.539 218 G N 0.564 109.361 108.800 -0.005 0.000 2.448 218 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.219 218 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.219 218 G C 1.529 176.427 174.900 -0.003 0.000 1.127 218 G CA 0.613 45.714 45.100 0.001 0.000 0.766 218 G HN 0.474 nan 8.290 nan 0.000 0.552 219 Q N 0.051 119.846 119.800 -0.008 0.000 2.356 219 Q HA 0.299 4.636 4.340 -0.004 0.000 0.205 219 Q C 1.942 177.933 176.000 -0.015 0.000 0.901 219 Q CA 0.025 55.822 55.803 -0.009 0.000 0.938 219 Q CB 0.809 29.544 28.738 -0.004 0.000 1.081 219 Q HN 0.409 nan 8.270 nan 0.000 0.517 220 S N -0.512 115.179 115.700 -0.015 0.000 3.320 220 S HA 0.193 4.661 4.470 -0.004 0.000 0.185 220 S C 1.551 176.141 174.600 -0.018 0.000 1.028 220 S CA -0.405 57.785 58.200 -0.017 0.000 1.641 220 S CB -0.397 62.795 63.200 -0.013 0.000 0.630 220 S HN 0.128 nan 8.310 nan 0.000 0.555 221 I N 1.723 122.287 120.570 -0.011 0.000 2.194 221 I HA -0.272 3.896 4.170 -0.004 0.000 0.246 221 I C 2.771 178.886 176.117 -0.003 0.000 1.093 221 I CA 1.466 62.760 61.300 -0.010 0.000 1.355 221 I CB -0.423 37.576 38.000 -0.002 0.000 1.046 221 I HN 0.361 nan 8.210 nan 0.000 0.413 222 R N 0.676 121.181 120.500 0.008 0.000 2.096 222 R HA -0.206 4.131 4.340 -0.004 0.000 0.240 222 R C 2.352 178.644 176.300 -0.014 0.000 1.139 222 R CA 1.715 57.823 56.100 0.014 0.000 0.952 222 R CB -0.610 29.703 30.300 0.022 0.000 0.854 222 R HN 0.396 nan 8.270 nan 0.000 0.436 223 A N 0.301 123.109 122.820 -0.020 0.000 2.186 223 A HA -0.086 4.231 4.320 -0.004 0.000 0.219 223 A C 1.864 179.417 177.584 -0.052 0.000 1.159 223 A CA 1.636 53.653 52.037 -0.033 0.000 0.680 223 A CB -0.467 18.517 19.000 -0.027 0.000 0.787 223 A HN 0.498 nan 8.150 nan 0.000 0.467 224 G N -1.226 107.539 108.800 -0.058 0.000 3.393 224 G HA2 0.478 4.435 3.960 -0.004 0.000 0.255 224 G HA3 0.478 4.435 3.960 -0.004 0.000 0.255 224 G C 0.097 174.926 174.900 -0.119 0.000 1.097 224 G CA -0.247 44.806 45.100 -0.078 0.000 0.780 224 G HN 0.321 nan 8.290 nan 0.000 0.540 225 L N -0.040 121.099 121.223 -0.140 0.000 2.341 225 L HA 0.453 4.790 4.340 -0.004 0.000 0.267 225 L C -2.451 174.189 176.870 -0.383 0.000 1.009 225 L CA -2.394 52.280 54.840 -0.277 0.000 0.819 225 L CB 2.125 44.115 42.059 -0.115 0.000 1.323 225 L HN -0.224 nan 8.230 nan 0.000 0.425 226 P HA -0.009 nan 4.420 nan 0.000 0.261 226 P C 0.285 177.404 177.300 -0.301 0.000 1.183 226 P CA 0.125 62.861 63.100 -0.606 0.000 0.761 226 P CB 0.924 31.935 31.700 -1.148 0.000 0.785 227 A N 4.082 126.866 122.820 -0.061 0.000 2.032 227 A HA -0.230 4.088 4.320 -0.004 0.000 0.221 227 A C 1.688 179.354 177.584 0.137 0.000 1.165 227 A CA 1.646 53.704 52.037 0.035 0.000 0.645 227 A CB -1.189 17.833 19.000 0.037 0.000 0.807 227 A HN 0.764 nan 8.150 nan 0.000 0.453 228 H N -3.691 115.409 119.070 0.049 0.000 2.551 228 H HA -0.003 4.551 4.556 -0.004 0.000 0.266 228 H C -0.296 175.216 175.328 0.307 0.000 0.977 228 H CA -0.256 55.882 56.048 0.148 0.000 1.163 228 H CB -0.574 29.271 29.762 0.138 0.000 1.381 228 H HN 0.483 nan 8.280 nan 0.000 0.581 229 W N 1.969 123.080 121.300 -0.316 0.000 2.190 229 W HA 0.301 4.959 4.660 -0.004 0.000 0.330 229 W C -0.027 176.476 176.519 -0.027 0.000 1.299 229 W CA -0.878 56.336 57.345 -0.218 0.000 1.215 229 W CB 0.562 29.916 29.460 -0.176 0.000 1.147 229 W HN -0.218 nan 8.180 nan 0.000 0.563 230 V N 4.587 124.635 119.914 0.223 0.000 2.546 230 V HA 0.440 4.558 4.120 -0.004 0.000 0.284 230 V C 0.014 176.310 176.094 0.337 0.000 1.050 230 V CA -0.751 61.678 62.300 0.214 0.000 0.981 230 V CB 0.949 32.838 31.823 0.109 0.000 0.990 230 V HN 0.247 nan 8.190 nan 0.000 0.474 231 V N 3.055 123.129 119.914 0.267 0.000 2.760 231 V HA 0.811 4.929 4.120 -0.004 0.000 0.309 231 V C 0.279 176.514 176.094 0.235 0.000 1.077 231 V CA -0.466 61.990 62.300 0.261 0.000 0.910 231 V CB 2.126 34.049 31.823 0.166 0.000 1.008 231 V HN 0.966 nan 8.190 nan 0.000 0.424 232 G N 2.650 111.601 108.800 0.252 0.000 2.544 232 G HA2 0.775 4.732 3.960 -0.004 0.000 0.313 232 G HA3 0.775 4.732 3.960 -0.004 0.000 0.313 232 G C -1.420 173.551 174.900 0.119 0.000 1.316 232 G CA -0.254 44.968 45.100 0.204 0.000 0.944 232 G HN 0.819 nan 8.290 nan 0.000 0.489 233 D N 0.319 120.775 120.400 0.093 0.000 2.639 233 D HA 0.567 5.204 4.640 -0.004 0.000 0.271 233 D C -1.469 174.865 176.300 0.056 0.000 1.254 233 D CA -0.847 53.190 54.000 0.062 0.000 0.810 233 D CB 2.469 43.295 40.800 0.044 0.000 1.351 233 D HN 0.328 nan 8.370 nan 0.000 0.427 234 K N 0.419 120.849 120.400 0.049 0.000 2.535 234 K HA 0.438 4.755 4.320 -0.004 0.000 0.250 234 K C -0.842 175.781 176.600 0.038 0.000 0.948 234 K CA -0.305 56.009 56.287 0.045 0.000 0.796 234 K CB 1.680 34.219 32.500 0.065 0.000 1.216 234 K HN 0.627 nan 8.250 nan 0.000 0.432 235 T N -0.277 114.283 114.554 0.010 0.000 2.897 235 T HA 0.886 5.234 4.350 -0.004 0.000 0.278 235 T C 0.276 174.961 174.700 -0.026 0.000 0.981 235 T CA -0.633 61.461 62.100 -0.011 0.000 0.973 235 T CB 1.580 70.413 68.868 -0.057 0.000 1.092 235 T HN 0.612 nan 8.240 nan 0.000 0.543 236 G N -1.190 107.575 108.800 -0.059 0.000 2.720 236 G HA2 0.721 4.679 3.960 -0.004 0.000 0.295 236 G HA3 0.721 4.679 3.960 -0.004 0.000 0.295 236 G C -1.672 173.115 174.900 -0.187 0.000 1.437 236 G CA -0.590 44.456 45.100 -0.090 0.000 0.886 236 G HN 1.163 nan 8.290 nan 0.000 0.509 237 A N -0.209 122.454 122.820 -0.261 0.000 2.513 237 A HA 0.979 5.297 4.320 -0.004 0.000 0.296 237 A C -0.089 177.411 177.584 -0.140 0.000 1.052 237 A CA 0.166 51.939 52.037 -0.441 0.000 0.714 237 A CB 1.621 19.910 19.000 -1.185 0.000 1.279 237 A HN 2.186 nan 8.150 nan 0.000 0.397 241 Y N 0.627 120.919 120.300 -0.014 0.000 3.929 241 Y HA -0.112 4.437 4.550 -0.002 0.000 0.225 241 Y C 1.275 177.157 175.900 -0.030 0.000 1.200 241 Y CA 1.355 59.432 58.100 -0.039 0.000 1.791 241 Y CB -1.745 36.691 38.460 -0.040 0.000 1.561 241 Y HN 0.843 nan 8.280 nan 0.000 0.657 242 G N 0.271 109.084 108.800 0.021 0.000 2.341 242 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.292 242 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.292 242 G C 0.222 175.305 174.900 0.306 0.000 1.021 242 G CA 0.597 45.730 45.100 0.055 0.000 0.905 242 G HN 0.567 nan 8.290 nan 0.000 0.508 243 T N 1.244 116.006 114.554 0.346 0.000 2.834 243 T HA 0.482 4.829 4.350 -0.004 0.000 0.298 243 T C 0.474 175.386 174.700 0.354 0.000 0.966 243 T CA 0.831 63.096 62.100 0.274 0.000 1.141 243 T CB 0.998 69.974 68.868 0.179 0.000 0.905 243 T HN 0.315 nan 8.240 nan 0.000 0.535 244 T N 5.611 120.366 114.554 0.335 0.000 2.890 244 T HA 0.457 4.805 4.350 -0.004 0.000 0.295 244 T C -0.378 174.439 174.700 0.194 0.000 0.993 244 T CA -1.015 61.233 62.100 0.245 0.000 0.979 244 T CB 0.774 69.853 68.868 0.351 0.000 0.967 244 T HN 0.457 nan 8.240 nan 0.000 0.441 245 N N 2.038 120.799 118.700 0.102 0.000 2.469 245 N HA 0.745 5.483 4.740 -0.004 0.000 0.286 245 N C -1.504 174.083 175.510 0.127 0.000 1.275 245 N CA -0.702 52.456 53.050 0.179 0.000 0.790 245 N CB 2.297 40.906 38.487 0.204 0.000 1.446 245 N HN 0.583 nan 8.380 nan 0.000 0.501 246 D N 0.244 120.737 120.400 0.155 0.000 2.812 246 D HA 0.396 5.033 4.640 -0.004 0.000 0.210 246 D C -1.331 174.982 176.300 0.021 0.000 1.260 246 D CA -0.447 53.595 54.000 0.069 0.000 0.817 246 D CB 1.187 42.004 40.800 0.028 0.000 1.694 246 D HN 0.509 nan 8.370 nan 0.000 0.530 247 I N -0.016 120.565 120.570 0.019 0.000 2.608 247 I HA 1.026 5.193 4.170 -0.004 0.000 0.295 247 I C -0.936 175.173 176.117 -0.012 0.000 1.049 247 I CA -0.778 60.503 61.300 -0.032 0.000 1.063 247 I CB 2.109 40.099 38.000 -0.016 0.000 1.248 247 I HN 0.428 nan 8.210 nan 0.000 0.424 248 A N 4.415 127.212 122.820 -0.039 0.000 2.612 248 A HA 0.795 5.112 4.320 -0.004 0.000 0.293 248 A C -1.484 176.047 177.584 -0.088 0.000 1.075 248 A CA -0.667 51.353 52.037 -0.030 0.000 0.680 248 A CB 1.834 20.830 19.000 -0.007 0.000 1.279 248 A HN 0.591 nan 8.150 nan 0.000 0.411 249 V N 1.313 121.159 119.914 -0.112 0.000 2.459 249 V HA 0.585 4.703 4.120 -0.004 0.000 0.295 249 V C -0.538 175.330 176.094 -0.377 0.000 1.029 249 V CA -0.163 61.942 62.300 -0.326 0.000 0.874 249 V CB 1.105 32.694 31.823 -0.389 0.000 0.985 249 V HN 0.639 nan 8.190 nan 0.000 0.438 250 I N 3.640 123.907 120.570 -0.504 0.000 2.466 250 I HA 0.411 4.578 4.170 -0.004 0.000 0.289 250 I C -0.931 174.895 176.117 -0.485 0.000 1.026 250 I CA -0.319 60.802 61.300 -0.300 0.000 1.078 250 I CB 2.104 40.039 38.000 -0.108 0.000 1.249 250 I HN 0.523 nan 8.210 nan 0.000 0.429 251 W N 8.031 129.230 121.300 -0.168 0.000 2.299 251 W HA 0.336 4.994 4.660 -0.004 0.000 0.319 251 W C -2.494 173.719 176.519 -0.510 0.000 1.008 251 W CA -1.444 55.744 57.345 -0.262 0.000 1.384 251 W CB 1.649 31.012 29.460 -0.162 0.000 1.220 251 W HN 0.174 nan 8.180 nan 0.000 0.402 255 D N 0.865 121.242 120.400 -0.037 0.000 2.424 255 D HA 0.205 4.842 4.640 -0.004 0.000 0.220 255 D C 0.190 176.474 176.300 -0.027 0.000 1.150 255 D CA -0.111 53.878 54.000 -0.018 0.000 0.831 255 D CB 0.210 41.011 40.800 0.001 0.000 0.981 255 D HN -0.051 nan 8.370 nan 0.000 0.500 256 R N 0.373 120.828 120.500 -0.074 0.000 2.549 256 R HA 0.692 5.030 4.340 -0.004 0.000 0.267 256 R C 0.176 176.429 176.300 -0.077 0.000 1.045 256 R CA -0.523 55.528 56.100 -0.082 0.000 1.115 256 R CB 0.907 31.131 30.300 -0.126 0.000 1.121 256 R HN 0.110 nan 8.270 nan 0.000 0.543 257 A N 2.864 125.639 122.820 -0.074 0.000 2.561 257 A HA 0.194 4.512 4.320 -0.004 0.000 0.234 257 A C -2.062 175.419 177.584 -0.171 0.000 1.055 257 A CA -0.787 51.203 52.037 -0.079 0.000 0.756 257 A CB -0.509 18.448 19.000 -0.072 0.000 0.986 257 A HN 0.423 nan 8.150 nan 0.000 0.505 258 P HA 0.361 nan 4.420 nan 0.000 0.270 258 P C -0.869 176.206 177.300 -0.375 0.000 1.223 258 P CA 0.068 62.865 63.100 -0.505 0.000 0.785 258 P CB 0.369 31.608 31.700 -0.767 0.000 0.923 259 L N 0.601 121.580 121.223 -0.408 0.000 2.381 259 L HA 0.556 4.894 4.340 -0.004 0.000 0.268 259 L C -0.666 176.043 176.870 -0.268 0.000 0.997 259 L CA -1.170 53.511 54.840 -0.264 0.000 0.818 259 L CB 2.238 44.181 42.059 -0.193 0.000 1.310 259 L HN 0.017 nan 8.230 nan 0.000 0.416 260 V N 3.723 123.522 119.914 -0.192 0.000 2.384 260 V HA 0.482 4.599 4.120 -0.004 0.000 0.287 260 V C -0.576 175.444 176.094 -0.123 0.000 1.020 260 V CA -0.471 61.728 62.300 -0.168 0.000 0.850 260 V CB 1.989 33.725 31.823 -0.145 0.000 0.987 260 V HN 0.443 nan 8.190 nan 0.000 0.436 261 L N 6.486 127.641 121.223 -0.114 0.000 2.386 261 L HA 0.817 5.154 4.340 -0.004 0.000 0.271 261 L C -0.841 175.953 176.870 -0.125 0.000 0.993 261 L CA -0.213 54.567 54.840 -0.100 0.000 0.819 261 L CB 2.199 44.216 42.059 -0.071 0.000 1.294 261 L HN 0.402 nan 8.230 nan 0.000 0.414 262 V N 3.041 122.853 119.914 -0.170 0.000 2.483 262 V HA 0.609 4.726 4.120 -0.004 0.000 0.297 262 V C -0.410 175.510 176.094 -0.291 0.000 1.027 262 V CA -0.289 61.836 62.300 -0.292 0.000 0.855 262 V CB 1.956 33.516 31.823 -0.437 0.000 0.995 262 V HN 0.866 nan 8.190 nan 0.000 0.424 263 T N 1.854 116.268 114.554 -0.233 0.000 2.833 263 T HA 0.655 5.002 4.350 -0.004 0.000 0.297 263 T C -1.102 173.600 174.700 0.004 0.000 1.015 263 T CA -0.595 61.434 62.100 -0.118 0.000 0.963 263 T CB 0.677 69.516 68.868 -0.049 0.000 0.955 263 T HN 0.275 nan 8.240 nan 0.000 0.449 264 Y N 2.730 122.922 120.300 -0.179 0.000 2.377 264 Y HA 0.773 5.321 4.550 -0.003 0.000 0.339 264 Y C -0.659 175.171 175.900 -0.118 0.000 1.011 264 Y CA -2.372 55.553 58.100 -0.293 0.000 1.093 264 Y CB 1.765 39.749 38.460 -0.792 0.000 1.201 264 Y HN 0.809 nan 8.280 nan 0.000 0.455 265 F N 1.489 121.463 119.950 0.039 0.000 2.604 265 F HA 0.561 5.086 4.527 -0.004 0.000 0.316 265 F C -0.940 174.985 175.800 0.208 0.000 1.136 265 F CA -0.365 57.717 58.000 0.136 0.000 0.989 265 F CB 1.998 41.066 39.000 0.112 0.000 1.258 265 F HN 0.378 nan 8.300 nan 0.000 0.451 266 T N 4.430 118.687 114.554 -0.495 0.000 2.883 266 T HA 0.593 4.941 4.350 -0.004 0.000 0.301 266 T C -1.305 173.040 174.700 -0.592 0.000 1.158 266 T CA -0.340 61.550 62.100 -0.350 0.000 1.007 266 T CB 1.882 70.729 68.868 -0.035 0.000 1.186 266 T HN 0.756 nan 8.240 nan 0.000 0.499 267 Q N 1.396 121.038 119.800 -0.263 0.000 2.495 267 Q HA 0.417 4.754 4.340 -0.004 0.000 0.283 267 Q C -1.858 174.151 176.000 0.016 0.000 1.097 267 Q CA -2.092 53.617 55.803 -0.157 0.000 0.836 267 Q CB 1.703 30.398 28.738 -0.072 0.000 1.426 267 Q HN 0.316 nan 8.270 nan 0.000 0.459 268 P HA -0.088 nan 4.420 nan 0.000 0.220 268 P C -0.674 176.726 177.300 0.167 0.000 1.152 268 P CA 0.964 64.112 63.100 0.080 0.000 0.812 268 P CB 0.395 32.116 31.700 0.036 0.000 0.792 269 Q N -0.277 119.573 119.800 0.083 0.000 2.267 269 Q HA 0.180 4.517 4.340 -0.004 0.000 0.255 269 Q C 1.244 177.116 176.000 -0.214 0.000 0.923 269 Q CA -0.034 55.757 55.803 -0.019 0.000 0.925 269 Q CB 0.545 29.246 28.738 -0.061 0.000 1.195 269 Q HN 0.119 nan 8.270 nan 0.000 0.417 270 Q N 2.009 121.494 119.800 -0.525 0.000 2.181 270 Q HA -0.219 4.119 4.340 -0.004 0.000 0.205 270 Q C -0.231 175.405 176.000 -0.607 0.000 0.980 270 Q CA 1.439 56.541 55.803 -1.168 0.000 0.862 270 Q CB 0.384 28.605 28.738 -0.863 0.000 0.905 270 Q HN 0.640 nan 8.270 nan 0.000 0.429 271 D N -0.025 120.159 120.400 -0.360 0.000 2.463 271 D HA 0.237 4.874 4.640 -0.004 0.000 0.224 271 D C -0.598 175.542 176.300 -0.268 0.000 1.174 271 D CA 0.131 53.959 54.000 -0.286 0.000 0.829 271 D CB 0.335 41.007 40.800 -0.214 0.000 0.993 271 D HN 0.298 nan 8.370 nan 0.000 0.497 272 A N 0.901 123.577 122.820 -0.240 0.000 2.466 272 A HA 0.137 4.455 4.320 -0.004 0.000 0.238 272 A C 0.869 178.264 177.584 -0.315 0.000 1.074 272 A CA 0.003 51.928 52.037 -0.188 0.000 0.774 272 A CB 0.716 19.664 19.000 -0.088 0.000 1.015 272 A HN -0.131 nan 8.150 nan 0.000 0.498 273 K N 0.766 121.016 120.400 -0.250 0.000 2.154 273 K HA 0.147 4.464 4.320 -0.004 0.000 0.264 273 K C -0.296 176.184 176.600 -0.200 0.000 1.008 273 K CA -0.198 55.885 56.287 -0.339 0.000 0.937 273 K CB 0.482 32.887 32.500 -0.159 0.000 1.002 273 K HN 0.726 nan 8.250 nan 0.000 0.469 274 W N 1.577 122.908 121.300 0.050 0.000 2.170 274 W HA 0.119 4.778 4.660 -0.002 0.000 0.336 274 W C 0.733 177.299 176.519 0.078 0.000 1.283 274 W CA -0.274 57.118 57.345 0.079 0.000 1.224 274 W CB 0.152 29.636 29.460 0.040 0.000 1.132 274 W HN 0.180 nan 8.180 nan 0.000 0.571 275 R N 2.295 123.000 120.500 0.342 0.000 2.983 275 R HA 0.120 4.457 4.340 -0.004 0.000 0.300 275 R C 1.097 177.416 176.300 0.032 0.000 1.367 275 R CA -0.463 55.716 56.100 0.132 0.000 1.564 275 R CB 0.097 30.419 30.300 0.036 0.000 1.314 275 R HN 0.514 nan 8.270 nan 0.000 0.622 276 K N 0.709 121.152 120.400 0.072 0.000 2.160 276 K HA -0.190 4.127 4.320 -0.004 0.000 0.206 276 K C 1.201 177.780 176.600 -0.035 0.000 1.047 276 K CA 1.907 58.205 56.287 0.017 0.000 0.930 276 K CB 0.201 32.714 32.500 0.021 0.000 0.720 276 K HN 0.385 nan 8.250 nan 0.000 0.450 277 D N 0.641 121.015 120.400 -0.044 0.000 2.219 277 D HA -0.117 4.521 4.640 -0.004 0.000 0.205 277 D C 1.760 177.989 176.300 -0.119 0.000 0.970 277 D CA 0.801 54.761 54.000 -0.066 0.000 0.851 277 D CB -0.288 40.482 40.800 -0.050 0.000 0.943 277 D HN 0.016 nan 8.370 nan 0.000 0.488 278 V N 1.074 120.869 119.914 -0.198 0.000 2.453 278 V HA -0.173 3.945 4.120 -0.004 0.000 0.247 278 V C 2.750 178.707 176.094 -0.229 0.000 1.048 278 V CA 0.917 63.035 62.300 -0.304 0.000 1.049 278 V CB -0.435 30.980 31.823 -0.680 0.000 0.672 278 V HN 0.199 nan 8.190 nan 0.000 0.457 279 L N 0.138 121.262 121.223 -0.166 0.000 2.056 279 L HA -0.093 4.244 4.340 -0.004 0.000 0.207 279 L C 2.789 179.613 176.870 -0.078 0.000 1.078 279 L CA 1.493 56.277 54.840 -0.094 0.000 0.749 279 L CB -0.937 41.098 42.059 -0.040 0.000 0.901 279 L HN 0.342 nan 8.230 nan 0.000 0.433 280 A N 0.434 123.210 122.820 -0.073 0.000 1.883 280 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 280 A C 2.560 180.101 177.584 -0.072 0.000 1.186 280 A CA 1.912 53.912 52.037 -0.062 0.000 0.624 280 A CB -0.742 18.225 19.000 -0.055 0.000 0.822 280 A HN 0.400 nan 8.150 nan 0.000 0.444 281 A N -0.270 122.498 122.820 -0.087 0.000 1.902 281 A HA 0.154 4.472 4.320 -0.004 0.000 0.217 281 A C 2.500 180.031 177.584 -0.089 0.000 1.181 281 A CA 2.145 54.129 52.037 -0.088 0.000 0.623 281 A CB -0.983 17.957 19.000 -0.100 0.000 0.818 281 A HN 1.071 nan 8.150 nan 0.000 0.443 282 A N -0.143 122.616 122.820 -0.101 0.000 1.898 282 A HA 0.188 4.505 4.320 -0.004 0.000 0.216 282 A C 2.517 180.059 177.584 -0.070 0.000 1.181 282 A CA 2.023 54.001 52.037 -0.098 0.000 0.620 282 A CB -1.054 17.885 19.000 -0.103 0.000 0.819 282 A HN 1.042 nan 8.150 nan 0.000 0.442 283 A N 0.118 122.903 122.820 -0.059 0.000 1.865 283 A HA -0.235 4.082 4.320 -0.004 0.000 0.217 283 A C 2.145 179.709 177.584 -0.034 0.000 1.191 283 A CA 2.242 54.257 52.037 -0.037 0.000 0.623 283 A CB -0.602 18.379 19.000 -0.031 0.000 0.826 283 A HN 0.577 nan 8.150 nan 0.000 0.444 284 K N -0.307 120.061 120.400 -0.053 0.000 2.044 284 K HA -0.179 4.139 4.320 -0.004 0.000 0.210 284 K C 1.865 178.439 176.600 -0.044 0.000 1.049 284 K CA 1.942 58.193 56.287 -0.060 0.000 0.927 284 K CB -0.389 32.069 32.500 -0.069 0.000 0.713 284 K HN 0.526 nan 8.250 nan 0.000 0.443 285 I N 0.977 121.519 120.570 -0.047 0.000 2.142 285 I HA -0.272 3.896 4.170 -0.004 0.000 0.240 285 I C 2.349 178.453 176.117 -0.022 0.000 1.078 285 I CA 1.538 62.814 61.300 -0.040 0.000 1.343 285 I CB -0.336 37.628 38.000 -0.059 0.000 1.046 285 I HN 0.177 nan 8.210 nan 0.000 0.405 286 V N -1.916 117.987 119.914 -0.020 0.000 2.719 286 V HA -0.090 4.028 4.120 -0.004 0.000 0.252 286 V C 2.213 178.322 176.094 0.025 0.000 1.065 286 V CA 1.717 64.016 62.300 -0.002 0.000 1.086 286 V CB -1.238 30.579 31.823 -0.010 0.000 0.700 286 V HN 0.574 nan 8.190 nan 0.000 0.467 287 T N -2.801 111.780 114.554 0.045 0.000 3.081 287 T HA 0.095 4.443 4.350 -0.004 0.000 0.250 287 T C 0.871 175.658 174.700 0.144 0.000 1.100 287 T CA 0.080 62.252 62.100 0.119 0.000 1.038 287 T CB -0.340 68.647 68.868 0.199 0.000 0.962 287 T HN 0.525 nan 8.240 nan 0.000 0.516 288 E N 1.724 121.964 120.200 0.065 0.000 2.558 288 E HA 0.207 4.555 4.350 -0.004 0.000 0.255 288 E C 1.389 178.039 176.600 0.083 0.000 0.968 288 E CA 1.267 57.698 56.400 0.051 0.000 0.939 288 E CB -0.051 29.656 29.700 0.012 0.000 0.921 288 E HN 0.620 nan 8.360 nan 0.000 0.477 289 G N 4.503 113.371 108.800 0.112 0.000 2.225 289 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.254 289 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.254 289 G C 0.350 175.335 174.900 0.141 0.000 0.988 289 G CA 0.490 45.656 45.100 0.111 0.000 0.625 289 G HN 0.499 nan 8.290 nan 0.000 0.527 290 K N 0.000 120.518 120.400 0.197 0.000 2.780 290 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 290 K CA 0.000 56.360 56.287 0.122 0.000 0.838 290 K CB 0.000 32.548 32.500 0.081 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543