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 1bfo_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSMRL ScAGSGFTFT DFYMNWIRQP AGKAPEWLGF DATA SEQUENCE IRDKAKGYTT EYNPSVKGRF TISRDNTQNM LYLQMNTLRA EDTATYYcAR DATA SEQUENCE EGHTAAPFDY WGQGVMVTVS SAQTTAPSVY PLAPGCGDTT SSTVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGALSSD VHTFPAVLQS GLYTLTSSVT SSTWPSQTVT DATA SEQUENCE cNVAHPASST KVDKKV 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.152 176.600 -0.747 0.000 1.382 1 E CA 0.000 55.669 56.400 -1.219 0.000 0.976 1 E CB 0.000 29.091 29.700 -1.016 0.000 0.812 2 V N 1.527 121.248 119.914 -0.323 0.000 2.311 2 V HA -0.338 3.781 4.120 -0.000 0.000 0.249 2 V C 0.825 176.891 176.094 -0.047 0.000 1.042 2 V CA 2.776 65.015 62.300 -0.102 0.000 1.105 2 V CB -0.920 30.896 31.823 -0.011 0.000 0.783 2 V HN 0.344 nan 8.190 nan 0.000 0.486 3 K N -0.873 119.530 120.400 0.006 0.000 2.498 3 K HA 0.644 4.963 4.320 -0.000 0.000 0.254 3 K C -1.702 174.952 176.600 0.090 0.000 0.933 3 K CA -0.863 55.454 56.287 0.051 0.000 0.806 3 K CB 2.395 34.929 32.500 0.057 0.000 1.301 3 K HN 0.028 nan 8.250 nan 0.000 0.432 4 L N 3.031 124.307 121.223 0.087 0.000 2.349 4 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 4 L C -1.263 175.659 176.870 0.086 0.000 0.996 4 L CA -0.401 54.494 54.840 0.092 0.000 0.825 4 L CB 1.524 43.619 42.059 0.061 0.000 1.243 4 L HN 0.549 nan 8.230 nan 0.000 0.412 5 L N 3.378 124.645 121.223 0.073 0.000 2.372 5 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 5 L C -0.635 176.282 176.870 0.079 0.000 0.988 5 L CA -0.544 54.339 54.840 0.071 0.000 0.833 5 L CB 1.803 43.893 42.059 0.051 0.000 1.236 5 L HN 0.581 nan 8.230 nan 0.000 0.410 6 E N 2.223 122.487 120.200 0.106 0.000 2.283 6 E HA 0.636 4.986 4.350 -0.000 0.000 0.271 6 E C -0.864 175.804 176.600 0.113 0.000 1.031 6 E CA -0.370 56.124 56.400 0.156 0.000 0.868 6 E CB 1.742 31.577 29.700 0.225 0.000 1.094 6 E HN 0.534 nan 8.360 nan 0.000 0.401 7 S N -0.233 115.536 115.700 0.114 0.000 2.550 7 S HA 0.908 5.378 4.470 -0.000 0.000 0.270 7 S C -0.407 174.224 174.600 0.052 0.000 1.145 7 S CA -0.655 57.583 58.200 0.063 0.000 0.852 7 S CB 1.909 65.137 63.200 0.046 0.000 1.119 7 S HN 0.909 nan 8.310 nan 0.000 0.465 8 G N -0.087 108.719 108.800 0.011 0.000 2.277 8 G HA2 0.516 4.476 3.960 -0.000 0.000 0.272 8 G HA3 0.516 4.476 3.960 -0.000 0.000 0.272 8 G C 0.097 174.967 174.900 -0.050 0.000 1.692 8 G CA -0.277 44.808 45.100 -0.024 0.000 0.926 8 G HN 1.338 nan 8.290 nan 0.000 0.720 9 G N -0.338 108.425 108.800 -0.062 0.000 3.014 9 G HA2 0.482 4.441 3.960 -0.000 0.000 0.239 9 G HA3 0.482 4.441 3.960 -0.000 0.000 0.239 9 G C 1.218 176.072 174.900 -0.076 0.000 1.249 9 G CA 0.632 45.693 45.100 -0.066 0.000 0.867 9 G HN 1.767 nan 8.290 nan 0.000 0.607 10 G N -0.962 107.800 108.800 -0.063 0.000 2.906 10 G HA2 0.320 4.280 3.960 -0.000 0.000 0.200 10 G HA3 0.320 4.280 3.960 -0.000 0.000 0.200 10 G C 0.147 175.026 174.900 -0.035 0.000 1.101 10 G CA 0.130 45.197 45.100 -0.055 0.000 0.760 10 G HN 0.709 nan 8.290 nan 0.000 0.694 11 L N 2.237 123.451 121.223 -0.015 0.000 2.265 11 L HA 0.746 5.086 4.340 -0.000 0.000 0.288 11 L C -0.856 176.027 176.870 0.021 0.000 1.058 11 L CA -0.981 53.880 54.840 0.033 0.000 0.809 11 L CB 1.530 43.644 42.059 0.093 0.000 1.179 11 L HN -0.036 nan 8.230 nan 0.000 0.429 12 V N 4.786 124.715 119.914 0.024 0.000 2.925 12 V HA 0.459 4.579 4.120 -0.000 0.000 0.311 12 V C -0.660 175.446 176.094 0.020 0.000 1.104 12 V CA -0.819 61.482 62.300 0.001 0.000 0.954 12 V CB 2.061 33.860 31.823 -0.040 0.000 1.022 12 V HN 0.829 nan 8.190 nan 0.000 0.427 13 Q N 3.794 123.599 119.800 0.008 0.000 2.260 13 Q HA 0.484 4.823 4.340 -0.000 0.000 0.242 13 Q C -2.819 173.183 176.000 0.004 0.000 0.932 13 Q CA -2.270 53.540 55.803 0.011 0.000 0.891 13 Q CB 0.629 29.368 28.738 0.002 0.000 1.222 13 Q HN 0.388 nan 8.270 nan 0.000 0.453 14 P HA 0.019 nan 4.420 nan 0.000 0.266 14 P C 0.613 177.912 177.300 -0.002 0.000 1.186 14 P CA 2.051 65.157 63.100 0.010 0.000 0.767 14 P CB 0.156 31.864 31.700 0.014 0.000 0.820 15 G N 1.138 109.937 108.800 -0.002 0.000 2.347 15 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.247 15 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.247 15 G C 0.798 175.682 174.900 -0.027 0.000 1.037 15 G CA 0.126 45.219 45.100 -0.011 0.000 0.622 15 G HN 0.902 nan 8.290 nan 0.000 0.521 16 G N -0.283 108.497 108.800 -0.033 0.000 2.590 16 G HA2 0.509 4.469 3.960 -0.000 0.000 0.276 16 G HA3 0.509 4.469 3.960 -0.000 0.000 0.276 16 G C 0.122 174.975 174.900 -0.079 0.000 1.337 16 G CA 1.028 46.097 45.100 -0.052 0.000 1.030 16 G HN 1.185 nan 8.290 nan 0.000 0.534 17 S N -1.308 114.331 115.700 -0.103 0.000 2.595 17 S HA 0.675 5.145 4.470 -0.000 0.000 0.281 17 S C -0.534 173.963 174.600 -0.172 0.000 1.117 17 S CA -0.487 57.624 58.200 -0.149 0.000 0.873 17 S CB 1.862 64.981 63.200 -0.135 0.000 1.108 17 S HN 0.822 nan 8.310 nan 0.000 0.477 18 M N 1.817 121.273 119.600 -0.238 0.000 2.520 18 M HA 0.614 5.094 4.480 -0.000 0.000 0.283 18 M C -1.864 174.268 176.300 -0.280 0.000 1.237 18 M CA -0.539 54.618 55.300 -0.239 0.000 0.885 18 M CB 2.082 34.528 32.600 -0.256 0.000 1.727 18 M HN 0.625 nan 8.290 nan 0.000 0.468 19 R N 3.946 124.312 120.500 -0.222 0.000 2.358 19 R HA 0.630 4.969 4.340 -0.000 0.000 0.309 19 R C -1.935 174.268 176.300 -0.162 0.000 1.026 19 R CA -0.433 55.545 56.100 -0.203 0.000 0.909 19 R CB 0.787 30.997 30.300 -0.149 0.000 1.153 19 R HN 0.831 nan 8.270 nan 0.000 0.515 20 L N 2.498 123.565 121.223 -0.261 0.000 2.421 20 L HA 0.537 4.877 4.340 -0.000 0.000 0.263 20 L C 0.158 177.015 176.870 -0.022 0.000 1.122 20 L CA -0.652 54.075 54.840 -0.187 0.000 0.804 20 L CB 1.649 43.495 42.059 -0.355 0.000 1.150 20 L HN 0.717 nan 8.230 nan 0.000 0.457 21 S N 0.029 115.814 115.700 0.142 0.000 2.549 21 S HA 0.605 5.074 4.470 -0.000 0.000 0.280 21 S C -1.024 173.738 174.600 0.270 0.000 1.109 21 S CA -0.890 57.418 58.200 0.179 0.000 0.905 21 S CB 1.806 65.086 63.200 0.134 0.000 1.081 21 S HN 0.761 nan 8.310 nan 0.000 0.477 22 c N 2.429 121.167 118.600 0.229 0.000 2.441 22 c HA 0.910 5.479 4.570 -0.000 0.000 0.318 22 c C 0.080 174.183 174.090 0.020 0.000 1.222 22 c CA 0.103 56.527 56.329 0.158 0.000 1.474 22 c CB 0.072 42.630 42.510 0.079 0.000 2.125 22 c HN 1.315 nan 8.230 nan 0.000 0.479 23 A N 3.776 126.601 122.820 0.007 0.000 2.350 23 A HA 0.890 5.210 4.320 -0.000 0.000 0.324 23 A C -0.020 177.575 177.584 0.019 0.000 1.118 23 A CA -0.083 51.915 52.037 -0.066 0.000 0.783 23 A CB 1.158 20.111 19.000 -0.078 0.000 1.236 23 A HN 1.694 nan 8.150 nan 0.000 0.457 24 G N 0.414 109.200 108.800 -0.024 0.000 2.557 24 G HA2 0.513 4.473 3.960 -0.000 0.000 0.310 24 G HA3 0.513 4.473 3.960 -0.000 0.000 0.310 24 G C -0.483 174.436 174.900 0.031 0.000 1.328 24 G CA -0.064 45.143 45.100 0.178 0.000 0.945 24 G HN 0.890 nan 8.290 nan 0.000 0.494 25 S N 0.953 116.727 115.700 0.124 0.000 2.537 25 S HA 0.668 5.137 4.470 -0.000 0.000 0.301 25 S C 1.095 175.791 174.600 0.159 0.000 1.092 25 S CA 0.711 58.946 58.200 0.059 0.000 1.048 25 S CB 1.141 64.363 63.200 0.037 0.000 1.053 25 S HN 2.218 nan 8.310 nan 0.000 0.501 26 G N 2.123 110.977 108.800 0.089 0.000 2.147 26 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.244 26 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.244 26 G C -0.207 174.846 174.900 0.255 0.000 1.005 26 G CA 0.643 45.821 45.100 0.131 0.000 0.713 26 G HN 1.768 nan 8.290 nan 0.000 0.515 27 F N -2.895 117.058 119.950 0.006 0.000 2.769 27 F HA 0.599 5.126 4.527 -0.000 0.000 0.313 27 F C -0.083 175.816 175.800 0.165 0.000 1.146 27 F CA -0.983 57.055 58.000 0.063 0.000 0.934 27 F CB 0.227 39.210 39.000 -0.029 0.000 1.283 27 F HN 0.521 nan 8.300 nan 0.000 0.443 28 T N 1.001 115.625 114.554 0.116 0.000 2.961 28 T HA 0.137 4.487 4.350 -0.000 0.000 0.270 28 T C 0.871 175.612 174.700 0.067 0.000 0.926 28 T CA -0.161 61.970 62.100 0.051 0.000 1.112 28 T CB -0.601 68.346 68.868 0.131 0.000 0.926 28 T HN 0.626 nan 8.240 nan 0.000 0.612 29 F N 3.649 123.330 119.950 -0.449 0.000 2.048 29 F HA -0.287 4.240 4.527 -0.000 0.000 0.296 29 F C 2.680 178.563 175.800 0.138 0.000 1.109 29 F CA 2.604 60.431 58.000 -0.289 0.000 1.214 29 F CB -0.979 37.863 39.000 -0.263 0.000 0.963 29 F HN 0.585 nan 8.300 nan 0.000 0.491 30 T N -1.041 113.650 114.554 0.229 0.000 2.869 30 T HA -0.196 4.153 4.350 -0.000 0.000 0.270 30 T C 1.442 176.237 174.700 0.158 0.000 1.082 30 T CA 1.833 64.072 62.100 0.230 0.000 1.123 30 T CB -0.551 68.469 68.868 0.253 0.000 0.856 30 T HN 0.317 nan 8.240 nan 0.000 0.499 31 D N -0.348 120.125 120.400 0.122 0.000 2.340 31 D HA 0.189 4.829 4.640 -0.000 0.000 0.220 31 D C -0.232 175.993 176.300 -0.124 0.000 1.039 31 D CA 0.251 54.233 54.000 -0.030 0.000 0.866 31 D CB 0.102 40.826 40.800 -0.127 0.000 0.913 31 D HN 0.420 nan 8.370 nan 0.000 0.523 32 F N -0.416 119.638 119.950 0.174 0.000 2.579 32 F HA 0.320 4.847 4.527 -0.001 0.000 0.324 32 F C 0.287 176.189 175.800 0.169 0.000 1.058 32 F CA -1.220 56.893 58.000 0.187 0.000 0.944 32 F CB 0.944 40.017 39.000 0.123 0.000 1.245 32 F HN -0.257 nan 8.300 nan 0.000 0.477 33 Y N 1.710 122.098 120.300 0.146 0.000 2.298 33 Y HA 0.511 5.061 4.550 -0.000 0.000 0.329 33 Y C 0.185 176.096 175.900 0.019 0.000 1.293 33 Y CA -0.865 57.235 58.100 -0.000 0.000 1.388 33 Y CB 0.690 39.024 38.460 -0.211 0.000 1.309 33 Y HN 0.185 nan 8.280 nan 0.000 0.544 34 M N 2.065 121.764 119.600 0.165 0.000 2.433 34 M HA 0.333 4.812 4.480 -0.000 0.000 0.290 34 M C -1.202 175.171 176.300 0.121 0.000 1.173 34 M CA -0.764 54.563 55.300 0.045 0.000 0.905 34 M CB 2.250 34.809 32.600 -0.068 0.000 1.692 34 M HN 0.655 nan 8.290 nan 0.000 0.462 35 N N 0.540 119.224 118.700 -0.026 0.000 2.312 35 N HA 0.598 5.338 4.740 -0.000 0.000 0.296 35 N C -1.791 173.480 175.510 -0.397 0.000 1.193 35 N CA -0.458 52.602 53.050 0.016 0.000 0.773 35 N CB 2.554 41.156 38.487 0.190 0.000 1.435 35 N HN 0.512 nan 8.380 nan 0.000 0.484 36 W N 1.145 122.398 121.300 -0.080 0.000 2.702 36 W HA 0.628 5.288 4.660 -0.001 0.000 0.331 36 W C -0.436 175.985 176.519 -0.165 0.000 1.049 36 W CA -0.387 56.925 57.345 -0.055 0.000 1.230 36 W CB 1.206 30.700 29.460 0.056 0.000 1.408 36 W HN 0.182 nan 8.180 nan 0.000 0.492 37 I N 3.619 124.233 120.570 0.073 0.000 2.686 37 I HA 0.520 4.689 4.170 -0.000 0.000 0.295 37 I C -0.347 175.872 176.117 0.170 0.000 1.114 37 I CA -1.324 59.992 61.300 0.026 0.000 1.038 37 I CB 2.135 40.013 38.000 -0.203 0.000 1.238 37 I HN 0.413 nan 8.210 nan 0.000 0.420 38 R N 4.523 125.041 120.500 0.030 0.000 2.807 38 R HA 0.740 5.080 4.340 -0.000 0.000 0.276 38 R C -1.322 174.968 176.300 -0.017 0.000 0.979 38 R CA -0.900 55.080 56.100 -0.199 0.000 0.928 38 R CB 2.196 31.980 30.300 -0.861 0.000 1.191 38 R HN 0.619 nan 8.270 nan 0.000 0.471 39 Q N 2.356 122.156 119.800 0.001 0.000 2.269 39 Q HA 0.413 4.753 4.340 -0.000 0.000 0.263 39 Q C -2.720 173.307 176.000 0.045 0.000 0.983 39 Q CA -2.077 53.780 55.803 0.090 0.000 0.777 39 Q CB 2.863 31.746 28.738 0.241 0.000 1.273 39 Q HN 0.465 nan 8.270 nan 0.000 0.440 40 P HA 0.137 nan 4.420 nan 0.000 0.276 40 P C -0.965 176.371 177.300 0.060 0.000 1.230 40 P CA -0.074 63.057 63.100 0.052 0.000 0.776 40 P CB 0.994 32.727 31.700 0.055 0.000 0.888 41 A N 3.335 126.191 122.820 0.060 0.000 2.567 41 A HA 0.369 4.689 4.320 -0.000 0.000 0.240 41 A C 1.502 179.116 177.584 0.050 0.000 1.053 41 A CA 0.852 52.920 52.037 0.052 0.000 0.755 41 A CB -1.449 17.576 19.000 0.042 0.000 0.978 41 A HN 0.912 nan 8.150 nan 0.000 0.507 42 G N 1.489 110.316 108.800 0.044 0.000 2.147 42 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 42 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 42 G C 0.070 174.995 174.900 0.041 0.000 1.005 42 G CA 0.893 46.017 45.100 0.040 0.000 0.713 42 G HN 0.955 nan 8.290 nan 0.000 0.515 43 K N -1.047 119.380 120.400 0.046 0.000 2.522 43 K HA 0.742 5.062 4.320 -0.000 0.000 0.275 43 K C 0.212 176.844 176.600 0.053 0.000 1.006 43 K CA -0.478 55.838 56.287 0.047 0.000 0.890 43 K CB 1.666 34.196 32.500 0.050 0.000 1.475 43 K HN 0.660 nan 8.250 nan 0.000 0.441 44 A N 1.614 124.467 122.820 0.055 0.000 2.366 44 A HA 0.408 4.727 4.320 -0.000 0.000 0.249 44 A C -2.309 175.330 177.584 0.092 0.000 1.084 44 A CA -0.766 51.310 52.037 0.065 0.000 0.794 44 A CB -0.601 18.438 19.000 0.065 0.000 1.034 44 A HN 0.318 nan 8.150 nan 0.000 0.491 45 P HA 0.201 nan 4.420 nan 0.000 0.271 45 P C -0.564 176.836 177.300 0.166 0.000 1.233 45 P CA 0.001 63.202 63.100 0.168 0.000 0.789 45 P CB 0.453 32.292 31.700 0.232 0.000 0.951 46 E N 1.028 121.325 120.200 0.162 0.000 2.283 46 E HA 0.182 4.532 4.350 -0.000 0.000 0.258 46 E C -1.504 175.222 176.600 0.209 0.000 0.893 46 E CA -0.782 55.718 56.400 0.166 0.000 0.798 46 E CB 0.616 30.368 29.700 0.086 0.000 1.242 46 E HN 0.340 nan 8.360 nan 0.000 0.414 47 W N 6.687 128.048 121.300 0.101 0.000 2.251 47 W HA 0.155 4.815 4.660 0.000 0.000 0.327 47 W C -0.276 176.311 176.519 0.113 0.000 1.361 47 W CA 0.033 57.448 57.345 0.117 0.000 1.234 47 W CB 0.574 30.160 29.460 0.210 0.000 1.212 47 W HN 0.687 nan 8.180 nan 0.000 0.557 48 L N 5.139 126.001 121.223 -0.601 0.000 2.269 48 L HA 0.517 4.857 4.340 -0.000 0.000 0.200 48 L C 1.365 177.610 176.870 -1.042 0.000 1.069 48 L CA 0.687 55.203 54.840 -0.540 0.000 0.804 48 L CB -0.768 41.231 42.059 -0.101 0.000 0.987 48 L HN 0.652 nan 8.230 nan 0.000 0.468 49 G N -0.612 107.304 108.800 -1.472 0.000 2.315 49 G HA2 0.385 4.345 3.960 -0.000 0.000 0.294 49 G HA3 0.385 4.345 3.960 -0.000 0.000 0.294 49 G C -2.031 172.669 174.900 -0.334 0.000 1.300 49 G CA -0.299 44.042 45.100 -1.264 0.000 0.843 49 G HN -0.016 nan 8.290 nan 0.000 0.527 50 F N -1.595 118.337 119.950 -0.030 0.000 2.711 50 F HA 0.873 5.400 4.527 -0.001 0.000 0.313 50 F C -1.461 174.361 175.800 0.037 0.000 1.141 50 F CA -1.950 56.142 58.000 0.154 0.000 0.941 50 F CB 1.491 40.745 39.000 0.424 0.000 1.349 50 F HN 0.635 nan 8.300 nan 0.000 0.464 51 I N 2.625 123.469 120.570 0.455 0.000 2.465 51 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 51 I C -0.074 176.090 176.117 0.078 0.000 1.014 51 I CA -0.724 60.727 61.300 0.252 0.000 1.093 51 I CB 1.540 39.658 38.000 0.196 0.000 1.267 51 I HN 0.714 nan 8.210 nan 0.000 0.431 52 R N 4.549 124.976 120.500 -0.122 0.000 2.896 52 R HA 0.126 4.466 4.340 -0.000 0.000 0.283 52 R C 0.039 176.088 176.300 -0.419 0.000 1.201 52 R CA -0.541 55.106 56.100 -0.756 0.000 1.178 52 R CB 0.183 30.091 30.300 -0.653 0.000 1.152 52 R HN 0.610 nan 8.270 nan 0.000 0.590 53 D N 0.505 120.612 120.400 -0.489 0.000 2.174 53 D HA -0.105 4.535 4.640 -0.000 0.000 0.245 53 D C 1.203 177.282 176.300 -0.368 0.000 1.301 53 D CA 0.668 54.571 54.000 -0.162 0.000 0.959 53 D CB 0.376 41.129 40.800 -0.079 0.000 1.231 53 D HN 0.353 nan 8.370 nan 0.000 0.535 54 K N -0.487 119.665 120.400 -0.415 0.000 2.276 54 K HA 0.187 4.506 4.320 -0.000 0.000 0.198 54 K C 1.468 177.727 176.600 -0.568 0.000 1.052 54 K CA 0.985 56.713 56.287 -0.932 0.000 0.984 54 K CB -0.188 32.167 32.500 -0.240 0.000 0.836 54 K HN 0.224 nan 8.250 nan 0.000 0.490 55 A N 1.307 123.953 122.820 -0.290 0.000 1.969 55 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 55 A C 1.679 179.167 177.584 -0.160 0.000 1.169 55 A CA 1.090 53.022 52.037 -0.175 0.000 0.635 55 A CB -0.310 18.628 19.000 -0.103 0.000 0.810 55 A HN 0.186 nan 8.150 nan 0.000 0.445 56 K N -1.208 119.081 120.400 -0.184 0.000 2.404 56 K HA 0.165 4.484 4.320 -0.000 0.000 0.194 56 K C 0.949 177.456 176.600 -0.153 0.000 1.023 56 K CA 0.694 56.904 56.287 -0.128 0.000 1.094 56 K CB 0.125 32.557 32.500 -0.113 0.000 0.841 56 K HN 0.720 nan 8.250 nan 0.000 0.523 57 G N 1.190 109.827 108.800 -0.271 0.000 2.132 57 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.234 57 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.234 57 G C -0.189 174.635 174.900 -0.127 0.000 0.989 57 G CA -0.029 44.932 45.100 -0.231 0.000 0.676 57 G HN 0.234 nan 8.290 nan 0.000 0.522 58 Y N -1.159 119.122 120.300 -0.032 0.000 3.589 58 Y HA -0.270 4.280 4.550 -0.000 0.000 0.218 58 Y C 1.656 177.558 175.900 0.004 0.000 1.234 58 Y CA 1.593 59.683 58.100 -0.017 0.000 1.576 58 Y CB -2.791 35.685 38.460 0.028 0.000 1.487 58 Y HN 1.177 nan 8.280 nan 0.000 0.616 59 T N -2.107 112.500 114.554 0.088 0.000 2.788 59 T HA 0.710 5.059 4.350 -0.000 0.000 0.280 59 T C 0.574 175.317 174.700 0.071 0.000 0.984 59 T CA 0.010 62.160 62.100 0.082 0.000 0.972 59 T CB 2.413 71.315 68.868 0.057 0.000 1.039 59 T HN 0.550 nan 8.240 nan 0.000 0.530 60 T N -1.028 113.534 114.554 0.014 0.000 2.909 60 T HA 0.688 5.038 4.350 -0.000 0.000 0.299 60 T C -1.382 173.108 174.700 -0.350 0.000 1.073 60 T CA -1.012 60.991 62.100 -0.162 0.000 0.999 60 T CB 2.106 70.827 68.868 -0.245 0.000 1.098 60 T HN 0.655 nan 8.240 nan 0.000 0.477 61 E N 1.039 120.837 120.200 -0.671 0.000 2.288 61 E HA 0.544 4.894 4.350 -0.000 0.000 0.268 61 E C -1.503 174.648 176.600 -0.749 0.000 0.885 61 E CA -0.605 55.459 56.400 -0.560 0.000 0.767 61 E CB 2.285 31.673 29.700 -0.519 0.000 1.220 61 E HN 0.775 nan 8.360 nan 0.000 0.427 62 Y N -0.084 120.152 120.300 -0.108 0.000 2.545 62 Y HA 0.263 4.812 4.550 -0.000 0.000 0.348 62 Y C 0.528 176.395 175.900 -0.055 0.000 1.002 62 Y CA -1.176 56.811 58.100 -0.189 0.000 1.039 62 Y CB 1.399 39.781 38.460 -0.131 0.000 1.271 62 Y HN 0.318 nan 8.280 nan 0.000 0.467 63 N N 2.769 121.484 118.700 0.024 0.000 2.475 63 N HA 0.110 4.850 4.740 -0.000 0.000 0.267 63 N C -2.103 173.461 175.510 0.090 0.000 1.169 63 N CA -1.696 51.458 53.050 0.173 0.000 0.947 63 N CB 1.333 39.892 38.487 0.119 0.000 1.061 63 N HN 0.333 nan 8.380 nan 0.000 0.466 64 P HA -0.154 nan 4.420 nan 0.000 0.218 64 P C 1.251 178.552 177.300 0.002 0.000 1.146 64 P CA 1.339 64.471 63.100 0.053 0.000 0.813 64 P CB 0.127 31.866 31.700 0.065 0.000 0.778 65 S N -1.174 114.527 115.700 0.002 0.000 2.400 65 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 65 S C 1.798 176.331 174.600 -0.112 0.000 1.025 65 S CA 1.804 59.984 58.200 -0.033 0.000 0.993 65 S CB -1.633 61.559 63.200 -0.014 0.000 0.808 65 S HN 0.202 nan 8.310 nan 0.000 0.478 66 V N -1.876 117.920 119.914 -0.196 0.000 3.307 66 V HA 0.383 4.503 4.120 -0.000 0.000 0.244 66 V C 0.805 176.725 176.094 -0.290 0.000 1.196 66 V CA -0.052 62.014 62.300 -0.390 0.000 1.132 66 V CB -1.082 30.202 31.823 -0.898 0.000 0.875 66 V HN 0.373 nan 8.190 nan 0.000 0.468 67 K N 1.267 121.550 120.400 -0.195 0.000 2.558 67 K HA 0.071 4.390 4.320 -0.000 0.000 0.269 67 K C 1.236 177.750 176.600 -0.143 0.000 0.999 67 K CA 1.765 57.948 56.287 -0.174 0.000 1.103 67 K CB -0.337 32.135 32.500 -0.047 0.000 0.800 67 K HN 1.054 nan 8.250 nan 0.000 0.475 68 G N 3.771 112.457 108.800 -0.189 0.000 2.490 68 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.214 68 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.214 68 G C 0.975 175.829 174.900 -0.076 0.000 1.151 68 G CA 0.309 45.342 45.100 -0.112 0.000 0.684 68 G HN 0.668 nan 8.290 nan 0.000 0.518 69 R N -0.468 120.034 120.500 0.002 0.000 2.140 69 R HA 0.337 4.677 4.340 -0.000 0.000 0.213 69 R C 0.406 176.865 176.300 0.265 0.000 1.059 69 R CA 0.700 56.894 56.100 0.157 0.000 1.000 69 R CB 0.034 30.518 30.300 0.307 0.000 0.910 69 R HN 0.315 nan 8.270 nan 0.000 0.455 70 F N 0.185 119.990 119.950 -0.243 0.000 2.470 70 F HA 0.428 4.955 4.527 0.000 0.000 0.329 70 F C 0.404 175.964 175.800 -0.399 0.000 1.072 70 F CA -0.971 56.885 58.000 -0.240 0.000 0.989 70 F CB 1.804 40.715 39.000 -0.147 0.000 1.193 70 F HN -0.304 nan 8.300 nan 0.000 0.481 71 T N 2.850 117.378 114.554 -0.044 0.000 2.900 71 T HA 0.707 5.057 4.350 -0.000 0.000 0.303 71 T C -0.950 173.890 174.700 0.234 0.000 1.142 71 T CA -0.497 61.630 62.100 0.045 0.000 1.007 71 T CB 2.024 70.889 68.868 -0.004 0.000 1.156 71 T HN 0.310 nan 8.240 nan 0.000 0.490 72 I N 2.223 123.030 120.570 0.395 0.000 2.608 72 I HA 0.656 4.825 4.170 -0.000 0.000 0.295 72 I C -0.276 176.003 176.117 0.270 0.000 1.049 72 I CA -0.496 60.989 61.300 0.308 0.000 1.063 72 I CB 2.189 40.400 38.000 0.352 0.000 1.248 72 I HN 0.794 nan 8.210 nan 0.000 0.424 73 S N 5.086 120.960 115.700 0.290 0.000 2.607 73 S HA 0.758 5.227 4.470 -0.000 0.000 0.273 73 S C -0.906 173.882 174.600 0.313 0.000 1.148 73 S CA -1.154 57.202 58.200 0.259 0.000 0.833 73 S CB 2.348 65.673 63.200 0.209 0.000 1.130 73 S HN 0.604 nan 8.310 nan 0.000 0.470 74 R N -0.026 120.600 120.500 0.210 0.000 2.939 74 R HA 0.687 5.027 4.340 -0.000 0.000 0.254 74 R C -1.303 175.096 176.300 0.164 0.000 1.123 74 R CA -0.884 55.339 56.100 0.205 0.000 1.020 74 R CB 0.859 31.223 30.300 0.106 0.000 1.206 74 R HN 0.730 nan 8.270 nan 0.000 0.491 75 D N 0.273 120.754 120.400 0.136 0.000 2.945 75 D HA 0.087 4.727 4.640 -0.000 0.000 0.340 75 D C -0.259 176.040 176.300 -0.003 0.000 1.240 75 D CA -0.096 53.952 54.000 0.080 0.000 0.749 75 D CB 0.146 41.041 40.800 0.160 0.000 1.217 75 D HN 0.442 nan 8.370 nan 0.000 0.514 76 N N -0.121 118.588 118.700 0.015 0.000 2.251 76 N HA -0.219 4.521 4.740 -0.000 0.000 0.196 76 N C 1.553 177.064 175.510 0.002 0.000 0.993 76 N CA 1.282 54.371 53.050 0.064 0.000 0.896 76 N CB -0.212 38.290 38.487 0.024 0.000 0.994 76 N HN 0.319 nan 8.380 nan 0.000 0.452 77 T N 0.873 115.414 114.554 -0.021 0.000 2.915 77 T HA -0.105 4.244 4.350 -0.000 0.000 0.269 77 T C 1.156 175.816 174.700 -0.067 0.000 1.071 77 T CA 1.073 63.157 62.100 -0.026 0.000 1.132 77 T CB 0.062 68.923 68.868 -0.011 0.000 0.878 77 T HN 0.582 nan 8.240 nan 0.000 0.479 78 Q N -0.138 119.591 119.800 -0.119 0.000 2.088 78 Q HA 0.323 4.663 4.340 -0.000 0.000 0.270 78 Q C -0.452 175.341 176.000 -0.346 0.000 0.854 78 Q CA -0.543 55.157 55.803 -0.172 0.000 1.104 78 Q CB -0.326 28.348 28.738 -0.107 0.000 1.251 78 Q HN 0.161 nan 8.270 nan 0.000 0.436 79 N N 1.454 119.818 118.700 -0.560 0.000 2.686 79 N HA -0.166 4.574 4.740 -0.000 0.000 0.261 79 N C -1.121 173.561 175.510 -1.380 0.000 1.001 79 N CA 1.272 53.506 53.050 -1.361 0.000 0.764 79 N CB -0.485 37.453 38.487 -0.915 0.000 0.898 79 N HN 0.489 nan 8.380 nan 0.000 0.544 80 M N -0.027 119.025 119.600 -0.912 0.000 2.602 80 M HA 0.596 5.076 4.480 -0.000 0.000 0.312 80 M C -0.233 175.925 176.300 -0.237 0.000 1.181 80 M CA -0.832 54.145 55.300 -0.538 0.000 0.910 80 M CB 1.942 34.260 32.600 -0.471 0.000 1.723 80 M HN 0.160 nan 8.290 nan 0.000 0.459 81 L N 1.665 122.801 121.223 -0.145 0.000 2.371 81 L HA 0.731 5.071 4.340 -0.000 0.000 0.262 81 L C -2.003 174.802 176.870 -0.109 0.000 1.006 81 L CA -0.259 54.667 54.840 0.144 0.000 0.818 81 L CB 2.214 44.513 42.059 0.399 0.000 1.354 81 L HN 0.581 nan 8.230 nan 0.000 0.415 82 Y N 3.462 123.986 120.300 0.373 0.000 2.545 82 Y HA 0.722 5.271 4.550 -0.000 0.000 0.348 82 Y C -1.114 174.767 175.900 -0.033 0.000 1.002 82 Y CA -0.885 57.313 58.100 0.165 0.000 1.039 82 Y CB 2.065 40.548 38.460 0.037 0.000 1.271 82 Y HN 0.517 nan 8.280 nan 0.000 0.467 83 L N 2.725 123.753 121.223 -0.325 0.000 2.372 83 L HA 0.574 4.913 4.340 -0.000 0.000 0.274 83 L C -1.212 175.395 176.870 -0.439 0.000 0.988 83 L CA -0.772 53.663 54.840 -0.676 0.000 0.833 83 L CB 1.704 42.800 42.059 -1.605 0.000 1.236 83 L HN 0.689 nan 8.230 nan 0.000 0.410 84 Q N 5.152 124.771 119.800 -0.301 0.000 2.347 84 Q HA 0.645 4.985 4.340 -0.000 0.000 0.262 84 Q C -1.511 174.224 176.000 -0.441 0.000 0.980 84 Q CA 0.024 55.648 55.803 -0.298 0.000 0.867 84 Q CB 1.198 29.829 28.738 -0.179 0.000 1.242 84 Q HN 0.750 nan 8.270 nan 0.000 0.453 85 M N 3.587 122.834 119.600 -0.588 0.000 2.268 85 M HA 0.515 4.995 4.480 -0.000 0.000 0.344 85 M C -0.649 175.371 176.300 -0.466 0.000 1.106 85 M CA -0.666 54.109 55.300 -0.874 0.000 1.010 85 M CB 1.583 33.475 32.600 -1.180 0.000 1.649 85 M HN 0.522 nan 8.290 nan 0.000 0.443 86 N N 0.634 119.152 118.700 -0.303 0.000 2.328 86 N HA 0.419 5.159 4.740 -0.000 0.000 0.299 86 N C -0.606 174.871 175.510 -0.055 0.000 1.179 86 N CA -0.262 52.702 53.050 -0.143 0.000 0.793 86 N CB 1.882 40.313 38.487 -0.092 0.000 1.366 86 N HN 0.692 nan 8.380 nan 0.000 0.493 87 T N 0.153 114.681 114.554 -0.043 0.000 3.882 87 T HA -0.176 4.174 4.350 -0.000 0.000 0.366 87 T C 0.326 175.038 174.700 0.020 0.000 0.760 87 T CA 0.327 62.424 62.100 -0.005 0.000 1.931 87 T CB -1.776 67.101 68.868 0.016 0.000 1.807 87 T HN 0.358 nan 8.240 nan 0.000 0.790 88 L N 0.649 121.864 121.223 -0.014 0.000 2.540 88 L HA 0.249 4.589 4.340 -0.000 0.000 0.276 88 L C 1.086 177.978 176.870 0.038 0.000 1.212 88 L CA 0.420 55.266 54.840 0.009 0.000 0.893 88 L CB 0.336 42.368 42.059 -0.045 0.000 1.138 88 L HN 0.356 nan 8.230 nan 0.000 0.491 89 R N 1.918 122.462 120.500 0.074 0.000 2.893 89 R HA 0.575 4.915 4.340 -0.000 0.000 0.245 89 R C 0.813 177.160 176.300 0.078 0.000 1.192 89 R CA 0.017 56.157 56.100 0.068 0.000 1.077 89 R CB 1.421 31.765 30.300 0.074 0.000 1.253 89 R HN 0.653 nan 8.270 nan 0.000 0.505 90 A N 0.868 123.731 122.820 0.070 0.000 1.930 90 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 90 A C 1.241 178.883 177.584 0.096 0.000 1.175 90 A CA 1.452 53.536 52.037 0.079 0.000 0.627 90 A CB -0.421 18.619 19.000 0.066 0.000 0.815 90 A HN 0.763 nan 8.150 nan 0.000 0.443 91 E N 1.009 121.264 120.200 0.092 0.000 2.526 91 E HA -0.013 4.336 4.350 -0.000 0.000 0.198 91 E C 0.376 177.055 176.600 0.133 0.000 1.091 91 E CA 0.552 57.011 56.400 0.098 0.000 0.880 91 E CB -0.136 29.609 29.700 0.076 0.000 0.873 91 E HN 0.542 nan 8.360 nan 0.000 0.527 92 D N 0.273 120.774 120.400 0.168 0.000 2.340 92 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 92 D C -0.136 176.347 176.300 0.306 0.000 1.039 92 D CA 0.333 54.494 54.000 0.269 0.000 0.866 92 D CB 0.184 41.160 40.800 0.293 0.000 0.913 92 D HN 0.045 nan 8.370 nan 0.000 0.523 93 T N 1.704 116.382 114.554 0.207 0.000 2.761 93 T HA 0.426 4.776 4.350 -0.000 0.000 0.287 93 T C 0.274 175.099 174.700 0.210 0.000 0.931 93 T CA -0.008 62.208 62.100 0.194 0.000 1.164 93 T CB 0.805 69.760 68.868 0.144 0.000 0.876 93 T HN 0.148 nan 8.240 nan 0.000 0.534 94 A N 3.367 126.361 122.820 0.289 0.000 2.456 94 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 94 A C -0.393 177.329 177.584 0.230 0.000 1.057 94 A CA -1.055 51.091 52.037 0.181 0.000 0.623 94 A CB 0.641 19.656 19.000 0.025 0.000 1.338 94 A HN 0.509 nan 8.150 nan 0.000 0.464 95 T N 1.193 115.775 114.554 0.047 0.000 2.806 95 T HA 0.600 4.949 4.350 -0.000 0.000 0.290 95 T C -1.316 173.297 174.700 -0.144 0.000 0.966 95 T CA 0.536 62.614 62.100 -0.037 0.000 1.060 95 T CB 0.035 68.774 68.868 -0.216 0.000 0.927 95 T HN 0.334 nan 8.240 nan 0.000 0.485 96 Y N 1.923 122.118 120.300 -0.175 0.000 2.377 96 Y HA 0.549 5.099 4.550 0.000 0.000 0.339 96 Y C -0.541 175.352 175.900 -0.011 0.000 1.011 96 Y CA -1.269 56.853 58.100 0.038 0.000 1.093 96 Y CB 1.187 39.753 38.460 0.177 0.000 1.201 96 Y HN 0.580 nan 8.280 nan 0.000 0.455 97 Y N 1.265 121.771 120.300 0.343 0.000 2.442 97 Y HA 0.544 5.093 4.550 -0.000 0.000 0.344 97 Y C -0.050 175.735 175.900 -0.192 0.000 0.976 97 Y CA -1.466 56.720 58.100 0.144 0.000 1.040 97 Y CB 1.402 39.968 38.460 0.178 0.000 1.228 97 Y HN 0.732 nan 8.280 nan 0.000 0.451 98 c N 0.678 119.071 118.600 -0.345 0.000 2.364 98 c HA 0.999 5.569 4.570 -0.000 0.000 0.356 98 c C 0.070 173.846 174.090 -0.525 0.000 1.201 98 c CA -0.729 55.053 56.329 -0.912 0.000 2.227 98 c CB 0.280 42.069 42.510 -1.202 0.000 2.387 98 c HN 1.020 nan 8.230 nan 0.000 0.546 99 A N 2.490 124.947 122.820 -0.605 0.000 2.437 99 A HA 0.694 5.013 4.320 -0.000 0.000 0.293 99 A C -0.354 177.017 177.584 -0.355 0.000 1.038 99 A CA -0.538 51.130 52.037 -0.614 0.000 0.708 99 A CB 0.762 18.980 19.000 -1.302 0.000 1.251 99 A HN 1.044 nan 8.150 nan 0.000 0.409 100 R N 1.274 121.607 120.500 -0.279 0.000 2.590 100 R HA 0.125 4.465 4.340 -0.000 0.000 0.274 100 R C 0.919 177.149 176.300 -0.116 0.000 1.061 100 R CA 0.378 56.318 56.100 -0.267 0.000 1.081 100 R CB 0.606 30.555 30.300 -0.586 0.000 0.984 100 R HN 0.907 nan 8.270 nan 0.000 0.448 101 E N 2.357 122.549 120.200 -0.013 0.000 2.005 101 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 101 E C 0.257 176.854 176.600 -0.004 0.000 0.987 101 E CA 1.615 58.035 56.400 0.033 0.000 0.814 101 E CB -0.091 29.611 29.700 0.004 0.000 0.772 101 E HN 0.886 nan 8.360 nan 0.000 0.453 102 G N -1.245 107.635 108.800 0.133 0.000 2.541 102 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 102 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 102 G C -1.284 173.756 174.900 0.233 0.000 1.286 102 G CA -0.275 44.925 45.100 0.166 0.000 0.894 102 G HN 0.441 nan 8.290 nan 0.000 0.575 103 H N 0.467 119.637 119.070 0.168 0.000 2.495 103 H HA 0.582 5.138 4.556 -0.000 0.000 0.348 103 H C 1.335 176.667 175.328 0.006 0.000 1.113 103 H CA 0.085 56.145 56.048 0.019 0.000 1.195 103 H CB 1.894 31.661 29.762 0.009 0.000 1.521 103 H HN 1.656 nan 8.280 nan 0.000 0.509 104 T N 0.414 115.016 114.554 0.079 0.000 13.483 104 T HA -0.424 3.926 4.350 -0.000 0.000 0.419 104 T C 1.180 175.880 174.700 0.001 0.000 1.441 104 T CA 0.741 62.854 62.100 0.022 0.000 2.353 104 T CB -1.597 67.293 68.868 0.037 0.000 2.796 104 T HN 0.881 nan 8.240 nan 0.000 0.552 105 A N 3.584 126.416 122.820 0.021 0.000 2.618 105 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 105 A C 0.701 178.273 177.584 -0.019 0.000 1.413 105 A CA 0.893 52.928 52.037 -0.002 0.000 1.074 105 A CB -1.613 17.398 19.000 0.018 0.000 1.087 105 A HN 2.106 nan 8.150 nan 0.000 0.553 106 A N 3.591 126.370 122.820 -0.069 0.000 2.567 106 A HA 0.762 5.082 4.320 -0.000 0.000 0.291 106 A C -3.031 174.418 177.584 -0.225 0.000 1.048 106 A CA -0.918 51.040 52.037 -0.131 0.000 0.661 106 A CB 0.528 19.459 19.000 -0.114 0.000 1.288 106 A HN 0.640 nan 8.150 nan 0.000 0.424 107 P HA 0.681 nan 4.420 nan 0.000 0.279 107 P C -0.790 176.221 177.300 -0.481 0.000 1.252 107 P CA 0.042 62.800 63.100 -0.570 0.000 0.811 107 P CB 0.170 31.262 31.700 -1.013 0.000 1.035 108 F N -0.098 119.784 119.950 -0.114 0.000 2.950 108 F HA -0.141 4.386 4.527 -0.000 0.000 0.334 108 F C 1.137 176.936 175.800 -0.002 0.000 0.979 108 F CA 0.329 58.220 58.000 -0.181 0.000 1.140 108 F CB -3.046 35.877 39.000 -0.127 0.000 1.281 108 F HN 0.428 nan 8.300 nan 0.000 0.734 109 D N -0.928 119.531 120.400 0.099 0.000 2.269 109 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 109 D C 0.228 176.424 176.300 -0.174 0.000 0.963 109 D CA 1.333 55.337 54.000 0.007 0.000 0.864 109 D CB 0.019 40.854 40.800 0.058 0.000 0.936 109 D HN 0.440 nan 8.370 nan 0.000 0.505 110 Y N -1.153 119.145 120.300 -0.002 0.000 2.396 110 Y HA 0.361 4.911 4.550 0.000 0.000 0.332 110 Y C -0.718 175.191 175.900 0.016 0.000 1.034 110 Y CA -1.343 56.776 58.100 0.032 0.000 1.057 110 Y CB 1.091 39.448 38.460 -0.172 0.000 1.220 110 Y HN -0.215 nan 8.280 nan 0.000 0.440 111 W N 1.099 122.382 121.300 -0.029 0.000 2.594 111 W HA 0.785 5.444 4.660 -0.001 0.000 0.365 111 W C 0.500 177.029 176.519 0.016 0.000 1.196 111 W CA -1.086 56.219 57.345 -0.065 0.000 1.258 111 W CB 0.756 30.106 29.460 -0.184 0.000 1.405 111 W HN 0.643 nan 8.180 nan 0.000 0.640 112 G N -0.562 108.423 108.800 0.309 0.000 2.601 112 G HA2 0.323 4.283 3.960 -0.000 0.000 0.317 112 G HA3 0.323 4.283 3.960 -0.000 0.000 0.317 112 G C -0.172 174.938 174.900 0.350 0.000 1.246 112 G CA -0.533 44.716 45.100 0.248 0.000 1.012 112 G HN 0.508 nan 8.290 nan 0.000 0.494 113 Q N -0.796 119.152 119.800 0.246 0.000 2.435 113 Q HA 0.282 4.621 4.340 -0.000 0.000 0.207 113 Q C 1.251 177.383 176.000 0.219 0.000 0.956 113 Q CA 0.640 56.583 55.803 0.233 0.000 0.917 113 Q CB 0.191 29.007 28.738 0.130 0.000 0.997 113 Q HN 1.050 nan 8.270 nan 0.000 0.497 114 G N 0.361 109.256 108.800 0.158 0.000 2.746 114 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.685 114 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.685 114 G C -0.708 174.160 174.900 -0.053 0.000 1.350 114 G CA -0.499 44.513 45.100 -0.147 0.000 0.837 114 G HN 0.599 nan 8.290 nan 0.000 0.564 115 V N -2.576 117.303 119.914 -0.059 0.000 2.891 115 V HA 0.834 4.954 4.120 -0.000 0.000 0.304 115 V C -0.030 176.075 176.094 0.019 0.000 1.171 115 V CA -0.431 61.869 62.300 0.001 0.000 0.943 115 V CB 1.830 33.674 31.823 0.034 0.000 1.037 115 V HN 1.583 nan 8.190 nan 0.000 0.427 116 M N 4.144 123.749 119.600 0.009 0.000 2.188 116 M HA 0.718 5.197 4.480 -0.000 0.000 0.357 116 M C -1.353 174.960 176.300 0.022 0.000 1.204 116 M CA -0.464 54.860 55.300 0.041 0.000 1.095 116 M CB 1.522 34.133 32.600 0.018 0.000 1.604 116 M HN 0.722 nan 8.290 nan 0.000 0.464 117 V N 4.494 124.441 119.914 0.054 0.000 2.384 117 V HA 0.438 4.557 4.120 -0.000 0.000 0.287 117 V C -0.412 175.705 176.094 0.039 0.000 1.020 117 V CA -0.386 61.896 62.300 -0.030 0.000 0.850 117 V CB 1.940 33.636 31.823 -0.212 0.000 0.987 117 V HN 0.903 nan 8.190 nan 0.000 0.436 118 T N 4.746 119.311 114.554 0.019 0.000 2.791 118 T HA 0.424 4.774 4.350 -0.000 0.000 0.288 118 T C -0.369 174.375 174.700 0.073 0.000 0.999 118 T CA -0.343 61.791 62.100 0.056 0.000 0.952 118 T CB 1.425 70.307 68.868 0.023 0.000 0.938 118 T HN 0.274 nan 8.240 nan 0.000 0.444 119 V N 3.669 123.638 119.914 0.092 0.000 2.304 119 V HA 0.664 4.784 4.120 -0.000 0.000 0.269 119 V C 0.154 176.315 176.094 0.111 0.000 1.036 119 V CA -0.068 62.281 62.300 0.081 0.000 0.840 119 V CB 0.805 32.669 31.823 0.069 0.000 1.036 119 V HN 0.933 nan 8.190 nan 0.000 0.466 120 S N 2.784 118.556 115.700 0.121 0.000 2.596 120 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 120 S C 0.816 175.451 174.600 0.058 0.000 1.155 120 S CA 0.187 58.457 58.200 0.117 0.000 0.827 120 S CB 2.253 65.596 63.200 0.238 0.000 1.130 120 S HN 0.774 nan 8.310 nan 0.000 0.467 121 S N 1.495 117.197 115.700 0.004 0.000 2.497 121 S HA 0.479 4.949 4.470 -0.000 0.000 0.218 121 S C 1.051 175.606 174.600 -0.075 0.000 1.023 121 S CA 0.427 58.612 58.200 -0.025 0.000 0.913 121 S CB -0.427 62.754 63.200 -0.031 0.000 0.800 121 S HN 1.129 nan 8.310 nan 0.000 0.505 122 A N 2.151 124.873 122.820 -0.163 0.000 2.407 122 A HA 0.432 4.752 4.320 -0.000 0.000 0.257 122 A C 0.407 177.857 177.584 -0.223 0.000 1.131 122 A CA -0.115 51.734 52.037 -0.313 0.000 0.803 122 A CB -0.081 18.508 19.000 -0.686 0.000 1.083 122 A HN 0.748 nan 8.150 nan 0.000 0.512 123 Q N -1.574 118.088 119.800 -0.230 0.000 2.445 123 Q HA 0.586 4.925 4.340 -0.000 0.000 0.281 123 Q C -0.988 175.079 176.000 0.111 0.000 1.101 123 Q CA -0.770 55.014 55.803 -0.032 0.000 0.833 123 Q CB 0.976 29.701 28.738 -0.022 0.000 1.416 123 Q HN 0.407 nan 8.270 nan 0.000 0.451 124 T N 2.215 116.875 114.554 0.176 0.000 2.961 124 T HA 0.110 4.460 4.350 -0.000 0.000 0.270 124 T C -0.575 174.252 174.700 0.212 0.000 0.926 124 T CA 0.354 62.603 62.100 0.248 0.000 1.112 124 T CB -0.403 68.560 68.868 0.159 0.000 0.926 124 T HN 0.493 nan 8.240 nan 0.000 0.612 125 T N 2.964 117.677 114.554 0.265 0.000 2.758 125 T HA 0.627 4.976 4.350 -0.000 0.000 0.285 125 T C 0.389 175.233 174.700 0.239 0.000 0.981 125 T CA -0.779 61.435 62.100 0.191 0.000 0.965 125 T CB 0.445 69.380 68.868 0.111 0.000 0.927 125 T HN 0.620 nan 8.240 nan 0.000 0.448 126 A N 7.192 130.128 122.820 0.194 0.000 2.406 126 A HA 0.595 4.914 4.320 -0.000 0.000 0.243 126 A C -2.105 175.509 177.584 0.050 0.000 1.082 126 A CA -1.035 51.097 52.037 0.158 0.000 0.786 126 A CB -0.140 18.937 19.000 0.129 0.000 1.029 126 A HN 0.735 nan 8.150 nan 0.000 0.495 127 P HA 0.295 nan 4.420 nan 0.000 0.278 127 P C -0.726 176.525 177.300 -0.081 0.000 1.258 127 P CA -0.336 62.748 63.100 -0.027 0.000 0.811 127 P CB 1.311 32.928 31.700 -0.138 0.000 1.063 128 S N 0.186 115.812 115.700 -0.122 0.000 2.451 128 S HA 0.411 4.881 4.470 -0.000 0.000 0.301 128 S C -0.191 174.091 174.600 -0.531 0.000 1.116 128 S CA -0.590 57.425 58.200 -0.309 0.000 1.093 128 S CB 0.869 63.910 63.200 -0.264 0.000 1.017 128 S HN 0.209 nan 8.310 nan 0.000 0.482 129 V N 4.502 124.062 119.914 -0.590 0.000 2.409 129 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 129 V C -1.432 174.339 176.094 -0.538 0.000 1.020 129 V CA -0.624 61.392 62.300 -0.474 0.000 0.848 129 V CB 0.681 32.357 31.823 -0.246 0.000 0.990 129 V HN 0.794 nan 8.190 nan 0.000 0.430 130 Y N 6.018 126.333 120.300 0.024 0.000 2.429 130 Y HA 0.595 5.144 4.550 -0.000 0.000 0.342 130 Y C -2.172 173.758 175.900 0.049 0.000 1.004 130 Y CA -3.115 55.007 58.100 0.036 0.000 1.075 130 Y CB 1.924 40.409 38.460 0.042 0.000 1.214 130 Y HN 0.408 nan 8.280 nan 0.000 0.455 131 P HA 0.317 nan 4.420 nan 0.000 0.276 131 P C -1.060 176.343 177.300 0.173 0.000 1.244 131 P CA -0.280 62.928 63.100 0.179 0.000 0.801 131 P CB 1.718 33.517 31.700 0.165 0.000 1.006 132 L N 1.424 122.739 121.223 0.153 0.000 2.401 132 L HA 0.575 4.915 4.340 -0.000 0.000 0.263 132 L C 0.109 177.006 176.870 0.045 0.000 1.004 132 L CA -0.598 54.304 54.840 0.103 0.000 0.881 132 L CB 1.436 43.559 42.059 0.106 0.000 1.219 132 L HN 0.378 nan 8.230 nan 0.000 0.441 133 A N 4.216 127.069 122.820 0.056 0.000 2.340 133 A HA 0.928 5.248 4.320 -0.000 0.000 0.331 133 A C -2.303 175.308 177.584 0.046 0.000 1.140 133 A CA -1.337 50.723 52.037 0.038 0.000 0.801 133 A CB 0.578 19.677 19.000 0.166 0.000 1.234 133 A HN 0.460 nan 8.150 nan 0.000 0.469 134 P HA 0.341 nan 4.420 nan 0.000 0.265 134 P C 0.189 177.538 177.300 0.082 0.000 1.187 134 P CA 0.429 63.556 63.100 0.044 0.000 0.766 134 P CB 0.946 32.682 31.700 0.060 0.000 0.820 135 G N 0.125 108.960 108.800 0.058 0.000 3.135 135 G HA2 0.300 4.260 3.960 -0.000 0.000 0.278 135 G HA3 0.300 4.260 3.960 -0.000 0.000 0.278 135 G C -0.828 174.100 174.900 0.045 0.000 1.302 135 G CA -0.634 44.501 45.100 0.059 0.000 0.880 135 G HN 0.570 nan 8.290 nan 0.000 0.574 136 C N 0.909 120.231 119.300 0.037 0.000 2.638 136 C HA 0.117 4.577 4.460 -0.000 0.000 0.192 136 C C 1.779 176.785 174.990 0.026 0.000 1.438 136 C CA 1.125 60.160 59.018 0.028 0.000 2.344 136 C CB -2.314 25.437 27.740 0.019 0.000 1.518 136 C HN 2.416 nan 8.230 nan 0.000 0.342 137 G N 2.153 110.972 108.800 0.031 0.000 2.350 137 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.298 137 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.298 137 G C -0.347 174.571 174.900 0.029 0.000 1.037 137 G CA 0.613 45.730 45.100 0.029 0.000 1.074 137 G HN 0.930 nan 8.290 nan 0.000 0.511 138 D N 0.400 120.823 120.400 0.038 0.000 2.479 138 D HA 0.471 5.111 4.640 -0.000 0.000 0.218 138 D C 2.011 178.335 176.300 0.040 0.000 1.131 138 D CA 0.892 54.913 54.000 0.035 0.000 0.916 138 D CB 0.103 40.924 40.800 0.035 0.000 1.022 138 D HN 0.507 nan 8.370 nan 0.000 0.515 139 T N 0.963 115.536 114.554 0.032 0.000 2.276 139 T HA -0.441 3.909 4.350 -0.000 0.000 0.194 139 T C 1.012 175.738 174.700 0.043 0.000 1.588 139 T CA 1.895 64.014 62.100 0.032 0.000 0.984 139 T CB -1.885 66.997 68.868 0.023 0.000 0.784 139 T HN 0.816 nan 8.240 nan 0.000 0.455 140 T N 0.935 115.514 114.554 0.042 0.000 0.549 140 T HA -0.009 4.340 4.350 -0.000 0.000 0.773 140 T C -0.185 174.544 174.700 0.049 0.000 0.992 140 T CA 0.970 63.102 62.100 0.053 0.000 4.072 140 T CB -1.001 67.925 68.868 0.097 0.000 2.300 140 T HN 1.713 nan 8.240 nan 0.000 0.397 141 S N 3.029 118.752 115.700 0.039 0.000 2.652 141 S HA 0.599 5.069 4.470 -0.000 0.000 0.267 141 S C 1.842 176.470 174.600 0.048 0.000 1.201 141 S CA 0.697 58.917 58.200 0.033 0.000 0.996 141 S CB 1.414 64.625 63.200 0.019 0.000 1.054 141 S HN 1.281 nan 8.310 nan 0.000 0.561 142 S N -0.182 115.542 115.700 0.040 0.000 2.406 142 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 142 S C 0.946 175.579 174.600 0.055 0.000 1.020 142 S CA 1.332 59.561 58.200 0.049 0.000 0.965 142 S CB -0.692 62.528 63.200 0.034 0.000 0.798 142 S HN 0.923 nan 8.310 nan 0.000 0.488 143 T N 1.739 116.312 114.554 0.032 0.000 2.743 143 T HA 0.588 4.938 4.350 -0.000 0.000 0.292 143 T C -0.764 173.935 174.700 -0.002 0.000 0.972 143 T CA -0.617 61.493 62.100 0.015 0.000 0.967 143 T CB 1.012 69.879 68.868 -0.002 0.000 0.926 143 T HN -0.036 nan 8.240 nan 0.000 0.459 144 V N 5.435 125.338 119.914 -0.018 0.000 2.483 144 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 144 V C 0.861 176.839 176.094 -0.194 0.000 1.035 144 V CA -0.752 61.494 62.300 -0.090 0.000 0.896 144 V CB 1.816 33.581 31.823 -0.096 0.000 0.986 144 V HN 1.077 nan 8.190 nan 0.000 0.447 145 T N 5.886 120.331 114.554 -0.182 0.000 2.799 145 T HA 0.750 5.099 4.350 -0.000 0.000 0.286 145 T C -0.763 173.770 174.700 -0.277 0.000 0.973 145 T CA -0.353 61.621 62.100 -0.210 0.000 1.035 145 T CB 0.487 69.290 68.868 -0.109 0.000 0.932 145 T HN 0.391 nan 8.240 nan 0.000 0.469 146 L N 2.989 123.996 121.223 -0.361 0.000 2.301 146 L HA 0.940 5.280 4.340 -0.000 0.000 0.264 146 L C 0.723 177.467 176.870 -0.210 0.000 1.016 146 L CA -1.138 53.495 54.840 -0.345 0.000 0.821 146 L CB 2.313 44.063 42.059 -0.515 0.000 1.346 146 L HN 0.950 nan 8.230 nan 0.000 0.429 147 G N -0.921 107.899 108.800 0.033 0.000 2.749 147 G HA2 0.618 4.578 3.960 -0.000 0.000 0.300 147 G HA3 0.618 4.578 3.960 -0.000 0.000 0.300 147 G C -2.165 173.014 174.900 0.465 0.000 1.352 147 G CA -0.356 44.919 45.100 0.292 0.000 0.789 147 G HN 0.582 nan 8.290 nan 0.000 0.509 148 c N -0.428 118.412 118.600 0.401 0.000 2.642 148 c HA 0.590 5.159 4.570 -0.000 0.000 0.344 148 c C -0.751 173.440 174.090 0.168 0.000 1.110 148 c CA -0.613 55.841 56.329 0.208 0.000 1.298 148 c CB 0.707 43.212 42.510 -0.008 0.000 1.827 148 c HN 0.771 nan 8.230 nan 0.000 0.467 149 L N 5.100 126.418 121.223 0.157 0.000 2.264 149 L HA 0.700 5.040 4.340 -0.000 0.000 0.289 149 L C -0.549 176.373 176.870 0.086 0.000 1.044 149 L CA 0.267 55.208 54.840 0.167 0.000 0.807 149 L CB 1.086 43.300 42.059 0.258 0.000 1.192 149 L HN 0.497 nan 8.230 nan 0.000 0.425 150 V N 6.046 126.014 119.914 0.089 0.000 2.313 150 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 150 V C 0.012 176.208 176.094 0.170 0.000 1.017 150 V CA -0.666 61.659 62.300 0.042 0.000 0.823 150 V CB 0.908 32.726 31.823 -0.009 0.000 1.010 150 V HN 0.762 nan 8.190 nan 0.000 0.443 151 K N 3.267 123.733 120.400 0.110 0.000 2.259 151 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 151 K C 0.540 177.222 176.600 0.138 0.000 0.936 151 K CA 0.008 56.389 56.287 0.157 0.000 0.810 151 K CB 1.756 34.370 32.500 0.191 0.000 1.143 151 K HN 0.937 nan 8.250 nan 0.000 0.427 152 G N 3.695 112.553 108.800 0.097 0.000 2.381 152 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.281 152 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.281 152 G C -0.979 173.976 174.900 0.091 0.000 0.984 152 G CA 0.967 46.095 45.100 0.047 0.000 1.339 152 G HN 0.634 nan 8.290 nan 0.000 0.485 153 Y N -0.722 119.600 120.300 0.036 0.000 2.576 153 Y HA 0.894 5.444 4.550 -0.000 0.000 0.346 153 Y C -0.796 175.209 175.900 0.175 0.000 1.018 153 Y CA -3.361 54.728 58.100 -0.019 0.000 1.050 153 Y CB 1.591 39.885 38.460 -0.278 0.000 1.280 153 Y HN 0.753 nan 8.280 nan 0.000 0.474 154 F N 3.339 123.423 119.950 0.223 0.000 2.669 154 F HA 0.634 5.160 4.527 -0.000 0.000 0.315 154 F C -3.148 172.910 175.800 0.429 0.000 1.109 154 F CA -1.737 56.412 58.000 0.249 0.000 1.028 154 F CB 2.174 41.176 39.000 0.002 0.000 1.287 154 F HN 0.499 nan 8.300 nan 0.000 0.452 155 P HA 0.293 nan 4.420 nan 0.000 0.314 155 P C -0.994 176.401 177.300 0.157 0.000 1.306 155 P CA -0.277 62.352 63.100 -0.785 0.000 0.782 155 P CB 1.327 32.409 31.700 -1.030 0.000 1.337 156 E N 0.141 120.419 120.200 0.130 0.000 2.408 156 E HA 0.180 4.530 4.350 -0.000 0.000 0.259 156 E C -1.738 174.921 176.600 0.099 0.000 1.110 156 E CA -0.760 55.741 56.400 0.168 0.000 0.929 156 E CB -0.257 29.394 29.700 -0.081 0.000 0.971 156 E HN 0.459 nan 8.360 nan 0.000 0.438 157 P HA 0.347 nan 4.420 nan 0.000 0.310 157 P C -0.980 176.344 177.300 0.039 0.000 1.292 157 P CA -0.542 62.600 63.100 0.069 0.000 0.861 157 P CB 1.370 33.070 31.700 0.000 0.000 1.337 158 V N -4.762 115.079 119.914 -0.121 0.000 3.126 158 V HA 0.822 4.941 4.120 -0.000 0.000 0.314 158 V C -0.619 175.391 176.094 -0.140 0.000 1.138 158 V CA -0.600 61.558 62.300 -0.237 0.000 1.034 158 V CB 1.400 32.855 31.823 -0.615 0.000 1.075 158 V HN 0.510 nan 8.190 nan 0.000 0.442 159 T N 1.714 116.187 114.554 -0.135 0.000 2.840 159 T HA 0.677 5.027 4.350 -0.000 0.000 0.287 159 T C -0.760 173.859 174.700 -0.135 0.000 0.991 159 T CA -0.281 61.757 62.100 -0.104 0.000 0.964 159 T CB 1.361 70.182 68.868 -0.079 0.000 0.954 159 T HN 0.750 nan 8.240 nan 0.000 0.438 160 V N 4.298 124.137 119.914 -0.124 0.000 2.495 160 V HA 0.812 4.932 4.120 -0.000 0.000 0.298 160 V C 0.263 176.248 176.094 -0.182 0.000 1.031 160 V CA -0.761 61.423 62.300 -0.194 0.000 0.871 160 V CB 1.816 33.533 31.823 -0.177 0.000 0.988 160 V HN 1.085 nan 8.190 nan 0.000 0.432 161 T N 0.084 114.468 114.554 -0.284 0.000 2.883 161 T HA 0.723 5.073 4.350 -0.000 0.000 0.301 161 T C -1.523 173.002 174.700 -0.291 0.000 1.158 161 T CA -0.753 61.252 62.100 -0.159 0.000 1.007 161 T CB 1.787 70.614 68.868 -0.068 0.000 1.186 161 T HN 0.442 nan 8.240 nan 0.000 0.499 162 W N 0.433 121.718 121.300 -0.024 0.000 2.632 162 W HA 0.590 5.250 4.660 -0.001 0.000 0.328 162 W C 0.163 176.678 176.519 -0.006 0.000 1.044 162 W CA -0.390 56.945 57.345 -0.015 0.000 1.225 162 W CB 0.860 30.306 29.460 -0.023 0.000 1.396 162 W HN 0.847 nan 8.180 nan 0.000 0.499 163 N N 1.515 120.351 118.700 0.227 0.000 2.716 163 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 163 N C 0.053 175.614 175.510 0.086 0.000 1.033 163 N CA 1.567 54.703 53.050 0.143 0.000 0.727 163 N CB -1.389 37.190 38.487 0.152 0.000 0.950 163 N HN 0.495 nan 8.380 nan 0.000 0.541 164 S N -2.304 113.426 115.700 0.049 0.000 3.559 164 S HA -0.129 4.340 4.470 -0.000 0.000 0.369 164 S C 1.531 176.151 174.600 0.033 0.000 0.987 164 S CA 1.666 59.878 58.200 0.021 0.000 1.187 164 S CB -1.594 61.615 63.200 0.015 0.000 0.914 164 S HN 1.435 nan 8.310 nan 0.000 0.480 165 G N 0.136 108.968 108.800 0.054 0.000 2.304 165 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 165 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 165 G C 1.128 176.062 174.900 0.056 0.000 1.014 165 G CA 1.016 46.148 45.100 0.053 0.000 0.619 165 G HN 1.794 nan 8.290 nan 0.000 0.525 166 A N -0.566 122.288 122.820 0.056 0.000 1.997 166 A HA 0.258 4.578 4.320 -0.000 0.000 0.221 166 A C 1.595 179.208 177.584 0.049 0.000 1.172 166 A CA 2.086 54.152 52.037 0.048 0.000 0.645 166 A CB -0.107 18.924 19.000 0.051 0.000 0.813 166 A HN 1.504 nan 8.150 nan 0.000 0.454 167 L N 0.513 121.780 121.223 0.074 0.000 2.435 167 L HA 0.426 4.765 4.340 -0.000 0.000 0.253 167 L C 0.680 177.580 176.870 0.049 0.000 1.087 167 L CA 0.578 55.450 54.840 0.052 0.000 0.950 167 L CB 0.838 42.937 42.059 0.066 0.000 1.304 167 L HN 0.170 nan 8.230 nan 0.000 0.453 168 S N -0.350 115.362 115.700 0.020 0.000 2.575 168 S HA 0.124 4.594 4.470 -0.000 0.000 0.237 168 S C 1.241 175.810 174.600 -0.052 0.000 0.975 168 S CA 0.014 58.218 58.200 0.006 0.000 0.960 168 S CB -0.313 62.895 63.200 0.013 0.000 0.822 168 S HN 0.705 nan 8.310 nan 0.000 0.472 169 S N 2.290 117.948 115.700 -0.069 0.000 2.191 169 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 169 S C 0.403 174.915 174.600 -0.148 0.000 1.389 169 S CA 0.866 59.010 58.200 -0.092 0.000 2.444 169 S CB -1.173 61.975 63.200 -0.088 0.000 0.434 169 S HN 0.437 nan 8.310 nan 0.000 0.350 170 D N 0.914 121.207 120.400 -0.177 0.000 2.416 170 D HA 0.442 5.082 4.640 -0.000 0.000 0.240 170 D C -1.218 174.865 176.300 -0.361 0.000 1.250 170 D CA -0.081 53.770 54.000 -0.249 0.000 0.967 170 D CB -0.077 40.624 40.800 -0.165 0.000 1.059 170 D HN 0.336 nan 8.370 nan 0.000 0.512 171 V N 4.397 124.056 119.914 -0.424 0.000 2.540 171 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 171 V C -0.586 175.198 176.094 -0.517 0.000 1.035 171 V CA -0.814 61.261 62.300 -0.375 0.000 0.873 171 V CB 1.767 33.501 31.823 -0.148 0.000 0.992 171 V HN 0.506 nan 8.190 nan 0.000 0.428 172 H N 1.384 120.356 119.070 -0.163 0.000 2.800 172 H HA 0.523 5.079 4.556 -0.000 0.000 0.322 172 H C -0.415 174.670 175.328 -0.404 0.000 0.979 172 H CA -0.371 55.469 56.048 -0.347 0.000 1.277 172 H CB 1.600 31.050 29.762 -0.521 0.000 1.484 172 H HN 0.595 nan 8.280 nan 0.000 0.512 173 T N 4.547 118.972 114.554 -0.214 0.000 2.756 173 T HA 0.262 4.612 4.350 -0.000 0.000 0.290 173 T C -0.259 174.322 174.700 -0.198 0.000 0.985 173 T CA -0.615 61.425 62.100 -0.099 0.000 0.955 173 T CB 0.043 68.913 68.868 0.003 0.000 0.930 173 T HN 0.227 nan 8.240 nan 0.000 0.451 174 F N 4.870 124.880 119.950 0.101 0.000 2.399 174 F HA 0.361 4.888 4.527 -0.001 0.000 0.342 174 F C -1.352 174.480 175.800 0.053 0.000 1.106 174 F CA -2.411 55.631 58.000 0.069 0.000 1.196 174 F CB 0.224 39.261 39.000 0.062 0.000 1.163 174 F HN 0.335 nan 8.300 nan 0.000 0.547 175 P HA 0.082 nan 4.420 nan 0.000 0.266 175 P C -0.594 176.769 177.300 0.105 0.000 1.195 175 P CA -0.213 62.954 63.100 0.111 0.000 0.768 175 P CB 0.580 32.332 31.700 0.086 0.000 0.838 176 A N 3.012 125.852 122.820 0.033 0.000 2.409 176 A HA 0.393 4.713 4.320 -0.000 0.000 0.246 176 A C -0.045 177.564 177.584 0.043 0.000 1.099 176 A CA -0.082 51.965 52.037 0.017 0.000 0.789 176 A CB 0.119 19.010 19.000 -0.180 0.000 1.053 176 A HN 0.412 nan 8.150 nan 0.000 0.503 177 V N 0.689 120.676 119.914 0.122 0.000 2.808 177 V HA 0.286 4.406 4.120 -0.000 0.000 0.308 177 V C -0.511 175.729 176.094 0.243 0.000 1.099 177 V CA -0.385 62.008 62.300 0.156 0.000 0.920 177 V CB 1.853 33.733 31.823 0.095 0.000 1.014 177 V HN 0.724 nan 8.190 nan 0.000 0.425 178 L N 4.343 125.696 121.223 0.217 0.000 2.302 178 L HA 0.451 4.790 4.340 -0.000 0.000 0.285 178 L C 0.241 177.125 176.870 0.023 0.000 1.090 178 L CA 0.216 55.112 54.840 0.094 0.000 0.866 178 L CB 0.690 42.796 42.059 0.078 0.000 1.244 178 L HN 0.714 nan 8.230 nan 0.000 0.435 179 Q N 3.279 123.075 119.800 -0.007 0.000 2.400 179 Q HA 0.218 4.558 4.340 -0.000 0.000 0.255 179 Q C -0.267 175.706 176.000 -0.044 0.000 1.008 179 Q CA -0.423 55.373 55.803 -0.012 0.000 0.841 179 Q CB 1.045 29.783 28.738 0.001 0.000 1.220 179 Q HN 0.654 nan 8.270 nan 0.000 0.474 180 S N 3.405 119.078 115.700 -0.044 0.000 3.484 180 S HA -0.214 4.256 4.470 -0.000 0.000 0.384 180 S C 0.861 175.401 174.600 -0.100 0.000 0.932 180 S CA 0.778 58.943 58.200 -0.060 0.000 1.293 180 S CB -1.786 61.386 63.200 -0.046 0.000 0.919 180 S HN 1.358 nan 8.310 nan 0.000 0.540 181 G N -0.646 108.077 108.800 -0.128 0.000 2.196 181 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.268 181 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.268 181 G C -0.049 174.695 174.900 -0.260 0.000 0.975 181 G CA 0.744 45.723 45.100 -0.203 0.000 0.648 181 G HN 0.787 nan 8.290 nan 0.000 0.538 182 L N -1.026 120.065 121.223 -0.219 0.000 2.401 182 L HA 0.618 4.958 4.340 -0.000 0.000 0.266 182 L C -0.287 176.413 176.870 -0.282 0.000 0.991 182 L CA -1.557 53.152 54.840 -0.219 0.000 0.818 182 L CB 1.571 43.560 42.059 -0.118 0.000 1.321 182 L HN -0.010 nan 8.230 nan 0.000 0.413 183 Y N 0.644 120.752 120.300 -0.319 0.000 2.299 183 Y HA 0.449 4.999 4.550 -0.000 0.000 0.326 183 Y C 0.423 175.991 175.900 -0.554 0.000 1.164 183 Y CA -0.544 57.214 58.100 -0.570 0.000 1.234 183 Y CB 1.641 39.459 38.460 -1.070 0.000 1.219 183 Y HN 0.368 nan 8.280 nan 0.000 0.497 184 T N 5.285 119.832 114.554 -0.011 0.000 2.881 184 T HA 0.660 5.010 4.350 -0.000 0.000 0.290 184 T C -1.338 173.476 174.700 0.190 0.000 1.000 184 T CA -0.636 61.528 62.100 0.107 0.000 0.978 184 T CB 1.072 69.993 68.868 0.088 0.000 0.997 184 T HN 0.457 nan 8.240 nan 0.000 0.443 185 L N 0.542 121.926 121.223 0.267 0.000 2.409 185 L HA 0.985 5.325 4.340 -0.000 0.000 0.255 185 L C -0.783 176.211 176.870 0.207 0.000 1.027 185 L CA -0.474 54.506 54.840 0.234 0.000 0.834 185 L CB 1.759 43.975 42.059 0.262 0.000 1.426 185 L HN 0.493 nan 8.230 nan 0.000 0.411 186 T N 0.705 115.406 114.554 0.245 0.000 2.893 186 T HA 0.774 5.124 4.350 -0.000 0.000 0.291 186 T C -1.245 173.711 174.700 0.427 0.000 1.028 186 T CA -0.379 61.893 62.100 0.287 0.000 0.995 186 T CB 1.419 70.395 68.868 0.180 0.000 1.051 186 T HN 0.884 nan 8.240 nan 0.000 0.470 187 S N 1.587 117.531 115.700 0.406 0.000 2.575 187 S HA 0.701 5.171 4.470 -0.000 0.000 0.278 187 S C -0.854 174.058 174.600 0.519 0.000 1.139 187 S CA -0.661 57.810 58.200 0.452 0.000 0.954 187 S CB 0.919 64.359 63.200 0.401 0.000 1.054 187 S HN 0.835 nan 8.310 nan 0.000 0.483 188 S N 2.885 118.798 115.700 0.356 0.000 2.568 188 S HA 0.906 5.376 4.470 -0.000 0.000 0.302 188 S C -0.669 173.778 174.600 -0.254 0.000 1.082 188 S CA -0.708 57.560 58.200 0.114 0.000 1.009 188 S CB 1.596 64.919 63.200 0.205 0.000 1.069 188 S HN 1.053 nan 8.310 nan 0.000 0.500 189 V N 0.508 120.044 119.914 -0.630 0.000 3.159 189 V HA 0.808 4.928 4.120 -0.000 0.000 0.308 189 V C -1.016 174.772 176.094 -0.509 0.000 1.190 189 V CA -0.246 61.562 62.300 -0.820 0.000 1.037 189 V CB 2.331 33.128 31.823 -1.711 0.000 1.060 189 V HN 1.121 nan 8.190 nan 0.000 0.437 190 T N 2.576 116.901 114.554 -0.382 0.000 2.876 190 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 190 T C -1.218 173.365 174.700 -0.196 0.000 1.014 190 T CA -0.206 61.747 62.100 -0.245 0.000 0.986 190 T CB 1.372 70.148 68.868 -0.152 0.000 1.021 190 T HN 1.025 nan 8.240 nan 0.000 0.458 191 S N 2.039 117.656 115.700 -0.139 0.000 2.603 191 S HA 0.589 5.058 4.470 -0.000 0.000 0.274 191 S C -0.746 173.872 174.600 0.030 0.000 1.168 191 S CA -0.632 57.541 58.200 -0.044 0.000 0.963 191 S CB 1.155 64.353 63.200 -0.005 0.000 1.078 191 S HN 0.581 nan 8.310 nan 0.000 0.477 192 S N 2.330 118.054 115.700 0.040 0.000 2.652 192 S HA 0.588 5.058 4.470 -0.000 0.000 0.270 192 S C 0.379 175.035 174.600 0.094 0.000 1.243 192 S CA 0.275 58.510 58.200 0.060 0.000 0.999 192 S CB 1.123 64.342 63.200 0.033 0.000 0.973 192 S HN 1.964 nan 8.310 nan 0.000 0.544 193 T N -1.453 113.159 114.554 0.097 0.000 4.131 193 T HA -0.213 4.137 4.350 -0.000 0.000 0.347 193 T C 0.620 175.423 174.700 0.173 0.000 0.755 193 T CA 1.262 63.416 62.100 0.091 0.000 1.936 193 T CB -2.575 66.331 68.868 0.063 0.000 1.861 193 T HN 0.844 nan 8.240 nan 0.000 0.863 194 W N 1.740 123.037 121.300 -0.006 0.000 2.194 194 W HA -0.164 4.496 4.660 -0.000 0.000 0.323 194 W C -1.271 175.252 176.519 0.007 0.000 1.222 194 W CA 1.858 59.201 57.345 -0.004 0.000 1.136 194 W CB -1.270 28.188 29.460 -0.004 0.000 1.162 194 W HN 0.428 nan 8.180 nan 0.000 0.466 195 P HA -0.209 nan 4.420 nan 0.000 0.215 195 P C 1.706 178.705 177.300 -0.502 0.000 1.157 195 P CA 3.108 65.516 63.100 -1.153 0.000 0.868 195 P CB -0.549 30.603 31.700 -0.914 0.000 0.788 196 S N -2.092 113.460 115.700 -0.246 0.000 2.720 196 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 196 S C 1.753 176.320 174.600 -0.055 0.000 0.958 196 S CA 0.357 58.478 58.200 -0.132 0.000 0.943 196 S CB -0.446 62.704 63.200 -0.085 0.000 0.779 196 S HN 0.020 nan 8.310 nan 0.000 0.526 197 Q N 1.152 120.944 119.800 -0.013 0.000 2.471 197 Q HA 0.281 4.621 4.340 -0.000 0.000 0.241 197 Q C -0.356 175.700 176.000 0.093 0.000 0.886 197 Q CA 0.872 56.709 55.803 0.057 0.000 0.953 197 Q CB 0.438 29.234 28.738 0.097 0.000 1.108 197 Q HN 0.462 nan 8.270 nan 0.000 0.575 198 T N -0.851 113.796 114.554 0.154 0.000 0.660 198 T HA -0.018 4.332 4.350 -0.000 0.000 0.762 198 T C -1.563 173.287 174.700 0.251 0.000 0.990 198 T CA 0.312 62.528 62.100 0.192 0.000 4.021 198 T CB -0.860 68.074 68.868 0.110 0.000 2.273 198 T HN 0.050 nan 8.240 nan 0.000 0.396 199 V N 4.983 125.099 119.914 0.337 0.000 2.577 199 V HA 0.806 4.926 4.120 -0.000 0.000 0.303 199 V C 0.122 176.411 176.094 0.324 0.000 1.042 199 V CA -0.533 61.956 62.300 0.316 0.000 0.872 199 V CB 2.640 34.622 31.823 0.265 0.000 0.998 199 V HN 1.011 nan 8.190 nan 0.000 0.423 200 T N 3.223 117.960 114.554 0.306 0.000 2.921 200 T HA 0.423 4.772 4.350 -0.000 0.000 0.297 200 T C -0.410 174.312 174.700 0.037 0.000 1.013 200 T CA -0.474 61.729 62.100 0.172 0.000 0.990 200 T CB 1.378 70.299 68.868 0.090 0.000 1.023 200 T HN 0.979 nan 8.240 nan 0.000 0.447 201 c N 3.030 121.472 118.600 -0.263 0.000 2.366 201 c HA 0.772 5.342 4.570 -0.000 0.000 0.345 201 c C -0.335 173.495 174.090 -0.433 0.000 1.209 201 c CA -0.922 54.930 56.329 -0.795 0.000 2.050 201 c CB 0.082 41.717 42.510 -1.459 0.000 2.359 201 c HN 0.796 nan 8.230 nan 0.000 0.527 202 N N 2.720 121.166 118.700 -0.423 0.000 2.483 202 N HA 0.524 5.264 4.740 -0.000 0.000 0.267 202 N C -1.077 174.276 175.510 -0.261 0.000 0.998 202 N CA -0.194 52.707 53.050 -0.249 0.000 0.918 202 N CB 2.020 40.406 38.487 -0.168 0.000 1.215 202 N HN 0.660 nan 8.380 nan 0.000 0.500 203 V N 0.725 120.510 119.914 -0.216 0.000 2.667 203 V HA 0.886 5.006 4.120 -0.000 0.000 0.308 203 V C -0.087 175.920 176.094 -0.144 0.000 1.048 203 V CA -0.796 61.384 62.300 -0.201 0.000 0.928 203 V CB 1.665 33.361 31.823 -0.211 0.000 1.004 203 V HN 0.780 nan 8.190 nan 0.000 0.444 204 A N 2.208 124.950 122.820 -0.129 0.000 2.427 204 A HA 0.693 5.013 4.320 -0.000 0.000 0.298 204 A C -1.137 176.423 177.584 -0.040 0.000 1.036 204 A CA -0.492 51.500 52.037 -0.076 0.000 0.701 204 A CB 1.287 20.247 19.000 -0.067 0.000 1.250 204 A HN 0.999 nan 8.150 nan 0.000 0.412 205 H N 4.075 123.063 119.070 -0.137 0.000 2.800 205 H HA 0.349 4.905 4.556 -0.000 0.000 0.322 205 H C -2.412 172.873 175.328 -0.071 0.000 0.979 205 H CA -2.082 53.886 56.048 -0.134 0.000 1.277 205 H CB 2.246 31.930 29.762 -0.130 0.000 1.484 205 H HN 0.368 nan 8.280 nan 0.000 0.512 206 P HA -0.041 nan 4.420 nan 0.000 0.217 206 P C 1.238 178.367 177.300 -0.285 0.000 1.154 206 P CA 1.245 64.234 63.100 -0.184 0.000 0.841 206 P CB 0.174 31.799 31.700 -0.126 0.000 0.788 207 A N -0.118 122.396 122.820 -0.511 0.000 2.285 207 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 207 A C 1.667 179.081 177.584 -0.284 0.000 1.188 207 A CA 1.929 53.724 52.037 -0.402 0.000 0.707 207 A CB -1.252 17.495 19.000 -0.422 0.000 0.771 207 A HN 0.354 nan 8.150 nan 0.000 0.488 208 S N -2.279 113.266 115.700 -0.258 0.000 2.993 208 S HA 0.215 4.685 4.470 -0.000 0.000 0.257 208 S C 0.512 175.100 174.600 -0.021 0.000 0.997 208 S CA 0.855 59.030 58.200 -0.041 0.000 1.191 208 S CB -0.984 62.293 63.200 0.128 0.000 1.143 208 S HN 1.730 nan 8.310 nan 0.000 0.655 209 S N 0.161 115.826 115.700 -0.058 0.000 3.549 209 S HA -0.177 4.293 4.470 -0.000 0.000 0.366 209 S C 0.056 174.650 174.600 -0.009 0.000 1.012 209 S CA 0.962 59.141 58.200 -0.034 0.000 1.141 209 S CB -2.897 60.287 63.200 -0.028 0.000 0.910 209 S HN 0.682 nan 8.310 nan 0.000 0.471 210 T N 2.593 117.154 114.554 0.011 0.000 2.799 210 T HA 0.563 4.913 4.350 -0.000 0.000 0.286 210 T C 0.077 174.771 174.700 -0.009 0.000 0.973 210 T CA -0.648 61.462 62.100 0.017 0.000 1.035 210 T CB 1.163 70.065 68.868 0.056 0.000 0.932 210 T HN 0.671 nan 8.240 nan 0.000 0.469 211 K N 1.914 122.299 120.400 -0.025 0.000 2.690 211 K HA 0.625 4.944 4.320 -0.000 0.000 0.243 211 K C -1.456 175.114 176.600 -0.050 0.000 0.982 211 K CA -0.832 55.430 56.287 -0.042 0.000 0.955 211 K CB 1.172 33.651 32.500 -0.036 0.000 1.185 211 K HN 0.247 nan 8.250 nan 0.000 0.467 212 V N 1.568 121.439 119.914 -0.072 0.000 2.581 212 V HA 0.332 4.452 4.120 -0.000 0.000 0.303 212 V C -0.645 175.394 176.094 -0.090 0.000 1.041 212 V CA -0.760 61.494 62.300 -0.076 0.000 0.907 212 V CB 1.861 33.629 31.823 -0.092 0.000 0.994 212 V HN 0.709 nan 8.190 nan 0.000 0.442 213 D N 3.147 123.507 120.400 -0.068 0.000 2.438 213 D HA 0.274 4.914 4.640 -0.000 0.000 0.257 213 D C -0.316 175.956 176.300 -0.048 0.000 1.148 213 D CA -0.491 53.468 54.000 -0.068 0.000 0.902 213 D CB 1.382 42.158 40.800 -0.039 0.000 1.062 213 D HN 0.216 nan 8.370 nan 0.000 0.518 214 K N 1.641 121.999 120.400 -0.070 0.000 2.258 214 K HA 0.223 4.543 4.320 -0.000 0.000 0.284 214 K C 0.126 176.739 176.600 0.022 0.000 1.051 214 K CA -0.379 55.895 56.287 -0.023 0.000 0.923 214 K CB 1.892 34.371 32.500 -0.034 0.000 1.046 214 K HN 0.238 nan 8.250 nan 0.000 0.474 215 K N 1.979 122.420 120.400 0.068 0.000 2.098 215 K HA 0.358 4.678 4.320 -0.000 0.000 0.261 215 K C -0.458 176.245 176.600 0.172 0.000 0.987 215 K CA -0.649 55.711 56.287 0.122 0.000 0.916 215 K CB 1.011 33.576 32.500 0.108 0.000 1.039 215 K HN 0.198 nan 8.250 nan 0.000 0.455 216 V N 0.000 120.066 119.914 0.254 0.000 2.409 216 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 216 V CA 0.000 62.480 62.300 0.300 0.000 1.235 216 V CB 0.000 31.965 31.823 0.237 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556