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 1lld_1_A DATA FIRST_RESID 7 DATA SEQUENCE PTKLAVIGAG AVGSTLAFAA AQRGIAREIV LEDIAKERVE AEVLDMQHGS DATA SEQUENCE SFYPTVSIDG SDDPEICRDA DMVVITAGPR QKPGQSRLEL VGATVNILKA DATA SEQUENCE IMPNLVKVAP NAIYMLITNP VDIATHVAQK LTGLPENQIF GSGTNLDSAR DATA SEQUENCE LRFLIAQQTG VNVKNVHAYI AGEHGDSEVP LWESATIGGV PMSDWTPLPG DATA SEQUENCE HDPLDADKRE EIHQEVKNAA YKIINGKGAT NYAIGMSGVD IIEAVLHDTN DATA SEQUENCE RILPVSSMLK DFHGISDICM SVPTLLNRQG VNNTINTPVS DKELAALKRS DATA SEQUENCE AETLKETAAQ FGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.303 177.300 0.005 0.000 1.155 7 P CA 0.000 63.105 63.100 0.009 0.000 0.800 7 P CB 0.000 31.705 31.700 0.008 0.000 0.726 8 T N 1.612 116.171 114.554 0.009 0.000 2.853 8 T HA 0.321 4.671 4.350 -0.000 0.000 0.298 8 T C -0.186 174.509 174.700 -0.009 0.000 0.978 8 T CA 0.178 62.279 62.100 0.002 0.000 1.152 8 T CB 0.075 68.951 68.868 0.014 0.000 0.914 8 T HN 0.595 nan 8.240 nan 0.000 0.539 9 K N 5.042 125.429 120.400 -0.021 0.000 2.463 9 K HA 0.535 4.855 4.320 -0.000 0.000 0.255 9 K C -1.458 175.111 176.600 -0.051 0.000 0.942 9 K CA -0.975 55.294 56.287 -0.030 0.000 0.814 9 K CB 1.136 33.620 32.500 -0.026 0.000 1.122 9 K HN 0.468 nan 8.250 nan 0.000 0.425 10 L N 3.643 124.833 121.223 -0.055 0.000 2.307 10 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 10 L C -1.268 175.560 176.870 -0.071 0.000 1.023 10 L CA -0.110 54.685 54.840 -0.074 0.000 0.810 10 L CB 1.520 43.536 42.059 -0.071 0.000 1.231 10 L HN 0.715 nan 8.230 nan 0.000 0.423 11 A N 5.113 127.879 122.820 -0.090 0.000 2.318 11 A HA 0.758 5.078 4.320 -0.000 0.000 0.317 11 A C -1.257 176.276 177.584 -0.084 0.000 1.159 11 A CA -0.540 51.449 52.037 -0.080 0.000 0.799 11 A CB 1.271 20.217 19.000 -0.091 0.000 1.194 11 A HN 0.531 nan 8.150 nan 0.000 0.479 12 V N 4.649 124.527 119.914 -0.061 0.000 2.378 12 V HA 0.277 4.397 4.120 -0.000 0.000 0.288 12 V C -0.494 175.573 176.094 -0.045 0.000 1.016 12 V CA -0.522 61.744 62.300 -0.057 0.000 0.840 12 V CB 1.217 33.012 31.823 -0.047 0.000 0.994 12 V HN 0.710 nan 8.190 nan 0.000 0.431 13 I N 4.486 125.029 120.570 -0.046 0.000 2.322 13 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 13 I C 0.865 176.961 176.117 -0.035 0.000 1.060 13 I CA 0.321 61.601 61.300 -0.033 0.000 1.309 13 I CB 0.199 38.185 38.000 -0.024 0.000 1.415 13 I HN 0.900 nan 8.210 nan 0.000 0.492 14 G N 4.928 113.710 108.800 -0.030 0.000 3.338 14 G HA2 0.133 4.093 3.960 -0.000 0.000 0.686 14 G HA3 0.133 4.093 3.960 -0.000 0.000 0.686 14 G C -0.203 174.678 174.900 -0.032 0.000 1.053 14 G CA -0.362 44.719 45.100 -0.032 0.000 0.852 14 G HN 0.998 nan 8.290 nan 0.000 0.545 15 A N 1.955 124.757 122.820 -0.029 0.000 2.965 15 A HA 0.788 5.108 4.320 -0.000 0.000 0.304 15 A C 1.367 178.930 177.584 -0.034 0.000 1.214 15 A CA 1.097 53.117 52.037 -0.028 0.000 0.977 15 A CB -0.199 18.789 19.000 -0.021 0.000 1.127 15 A HN 2.087 nan 8.150 nan 0.000 0.572 16 G N -1.191 107.586 108.800 -0.040 0.000 2.531 16 G HA2 0.439 4.399 3.960 -0.000 0.000 0.253 16 G HA3 0.439 4.399 3.960 -0.000 0.000 0.253 16 G C 1.294 176.159 174.900 -0.059 0.000 1.439 16 G CA 0.196 45.267 45.100 -0.048 0.000 1.056 16 G HN 0.637 nan 8.290 nan 0.000 0.555 17 A N -1.456 121.321 122.820 -0.073 0.000 1.892 17 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 17 A C 2.523 180.048 177.584 -0.098 0.000 1.188 17 A CA 2.394 54.371 52.037 -0.101 0.000 0.631 17 A CB -0.818 18.111 19.000 -0.117 0.000 0.822 17 A HN 0.467 nan 8.150 nan 0.000 0.447 18 V N -0.343 119.523 119.914 -0.079 0.000 2.283 18 V HA -0.103 4.017 4.120 -0.000 0.000 0.243 18 V C 2.866 178.933 176.094 -0.044 0.000 1.039 18 V CA 1.882 64.143 62.300 -0.065 0.000 1.016 18 V CB -1.612 30.175 31.823 -0.061 0.000 0.650 18 V HN 0.596 nan 8.190 nan 0.000 0.449 19 G N 0.314 109.089 108.800 -0.042 0.000 2.459 19 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 19 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 19 G C 1.953 176.845 174.900 -0.013 0.000 1.183 19 G CA 1.693 46.773 45.100 -0.033 0.000 0.776 19 G HN 0.618 nan 8.290 nan 0.000 0.552 20 S N 0.096 115.788 115.700 -0.013 0.000 2.368 20 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 20 S C 2.275 176.910 174.600 0.059 0.000 1.030 20 S CA 2.283 60.487 58.200 0.007 0.000 0.999 20 S CB -0.875 62.313 63.200 -0.020 0.000 0.844 20 S HN 0.279 nan 8.310 nan 0.000 0.459 21 T N 2.239 116.824 114.554 0.051 0.000 2.867 21 T HA 0.121 4.471 4.350 -0.000 0.000 0.268 21 T C 1.665 176.449 174.700 0.140 0.000 1.057 21 T CA 1.168 63.353 62.100 0.142 0.000 1.136 21 T CB -0.457 68.451 68.868 0.067 0.000 0.874 21 T HN 0.372 nan 8.240 nan 0.000 0.466 22 L N 1.043 122.298 121.223 0.053 0.000 2.005 22 L HA 0.046 4.386 4.340 -0.000 0.000 0.207 22 L C 2.737 179.608 176.870 0.002 0.000 1.072 22 L CA 1.626 56.472 54.840 0.009 0.000 0.744 22 L CB -0.652 41.394 42.059 -0.021 0.000 0.895 22 L HN 0.224 nan 8.230 nan 0.000 0.433 23 A N -0.534 122.297 122.820 0.020 0.000 1.908 23 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 23 A C 2.193 179.797 177.584 0.033 0.000 1.181 23 A CA 2.000 54.043 52.037 0.010 0.000 0.627 23 A CB -1.175 17.839 19.000 0.024 0.000 0.818 23 A HN 0.559 nan 8.150 nan 0.000 0.445 24 F N 1.045 120.943 119.950 -0.087 0.000 2.026 24 F HA -0.144 4.382 4.527 -0.000 0.000 0.296 24 F C 2.632 178.358 175.800 -0.124 0.000 1.133 24 F CA 1.276 59.215 58.000 -0.101 0.000 1.188 24 F CB -1.066 37.922 39.000 -0.020 0.000 0.968 24 F HN 0.255 nan 8.300 nan 0.000 0.476 25 A N 0.211 122.857 122.820 -0.290 0.000 1.940 25 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 25 A C 2.413 179.831 177.584 -0.277 0.000 1.176 25 A CA 2.164 53.987 52.037 -0.356 0.000 0.631 25 A CB -1.580 17.333 19.000 -0.145 0.000 0.814 25 A HN 0.570 nan 8.150 nan 0.000 0.446 26 A N -0.284 122.421 122.820 -0.191 0.000 1.898 26 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 26 A C 2.508 179.977 177.584 -0.192 0.000 1.181 26 A CA 1.913 53.855 52.037 -0.158 0.000 0.620 26 A CB -0.986 17.946 19.000 -0.114 0.000 0.819 26 A HN 1.020 nan 8.150 nan 0.000 0.442 27 A N -0.493 122.163 122.820 -0.273 0.000 1.877 27 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 27 A C 2.107 179.460 177.584 -0.385 0.000 1.186 27 A CA 1.765 53.568 52.037 -0.391 0.000 0.620 27 A CB -0.701 17.875 19.000 -0.707 0.000 0.822 27 A HN 0.619 nan 8.150 nan 0.000 0.443 28 Q N -0.962 118.567 119.800 -0.453 0.000 2.135 28 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 28 Q C 2.062 177.996 176.000 -0.111 0.000 0.981 28 Q CA 1.621 57.283 55.803 -0.235 0.000 0.856 28 Q CB -0.134 28.400 28.738 -0.340 0.000 0.902 28 Q HN 0.574 nan 8.270 nan 0.000 0.425 29 R N -0.631 119.794 120.500 -0.126 0.000 2.310 29 R HA 0.077 4.417 4.340 -0.000 0.000 0.202 29 R C 0.596 176.888 176.300 -0.012 0.000 0.933 29 R CA 0.412 56.478 56.100 -0.056 0.000 1.054 29 R CB 0.304 30.566 30.300 -0.063 0.000 0.985 29 R HN 0.328 nan 8.270 nan 0.000 0.489 30 G N 1.950 110.735 108.800 -0.024 0.000 2.356 30 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.296 30 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.296 30 G C 0.708 175.623 174.900 0.025 0.000 1.022 30 G CA 0.309 45.417 45.100 0.013 0.000 0.961 30 G HN 0.261 nan 8.290 nan 0.000 0.510 31 I N -0.852 119.701 120.570 -0.027 0.000 2.493 31 I HA 0.224 4.394 4.170 -0.000 0.000 0.254 31 I C 1.615 177.703 176.117 -0.049 0.000 1.160 31 I CA 1.645 62.903 61.300 -0.071 0.000 1.445 31 I CB -1.516 36.381 38.000 -0.171 0.000 1.086 31 I HN 0.650 nan 8.210 nan 0.000 0.433 32 A N 0.610 123.410 122.820 -0.033 0.000 2.454 32 A HA 0.586 4.906 4.320 -0.000 0.000 0.302 32 A C 0.925 178.510 177.584 0.002 0.000 1.079 32 A CA -0.608 51.417 52.037 -0.019 0.000 0.731 32 A CB 1.805 20.780 19.000 -0.041 0.000 1.299 32 A HN -0.088 nan 8.150 nan 0.000 0.413 33 R N 0.186 120.693 120.500 0.011 0.000 2.127 33 R HA 0.077 4.417 4.340 -0.000 0.000 0.217 33 R C -0.356 175.955 176.300 0.018 0.000 1.074 33 R CA 1.080 57.193 56.100 0.021 0.000 0.991 33 R CB 0.169 30.482 30.300 0.022 0.000 0.895 33 R HN 0.818 nan 8.270 nan 0.000 0.450 34 E N 0.405 120.608 120.200 0.006 0.000 2.248 34 E HA 0.434 4.784 4.350 -0.000 0.000 0.267 34 E C -0.775 175.820 176.600 -0.009 0.000 0.877 34 E CA -0.455 55.948 56.400 0.005 0.000 0.759 34 E CB 2.614 32.315 29.700 0.002 0.000 1.182 34 E HN -0.018 nan 8.360 nan 0.000 0.418 35 I N 2.428 122.994 120.570 -0.006 0.000 2.466 35 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 35 I C -0.496 175.615 176.117 -0.009 0.000 1.026 35 I CA -1.205 60.084 61.300 -0.018 0.000 1.078 35 I CB 1.918 39.901 38.000 -0.028 0.000 1.249 35 I HN 0.265 nan 8.210 nan 0.000 0.429 36 V N 4.845 124.748 119.914 -0.018 0.000 2.604 36 V HA 0.656 4.776 4.120 -0.000 0.000 0.305 36 V C -0.797 175.286 176.094 -0.018 0.000 1.043 36 V CA -0.718 61.575 62.300 -0.012 0.000 0.888 36 V CB 1.867 33.682 31.823 -0.013 0.000 0.995 36 V HN 0.562 nan 8.190 nan 0.000 0.429 37 L N 3.630 124.846 121.223 -0.011 0.000 2.309 37 L HA 0.724 5.064 4.340 -0.000 0.000 0.282 37 L C 0.037 176.900 176.870 -0.013 0.000 1.036 37 L CA -0.110 54.722 54.840 -0.014 0.000 0.806 37 L CB 1.627 43.681 42.059 -0.007 0.000 1.220 37 L HN 0.784 nan 8.230 nan 0.000 0.429 38 E N 3.392 123.582 120.200 -0.017 0.000 2.260 38 E HA 0.303 4.653 4.350 -0.000 0.000 0.266 38 E C -2.032 174.559 176.600 -0.015 0.000 0.887 38 E CA -0.368 56.024 56.400 -0.013 0.000 0.777 38 E CB 2.093 31.785 29.700 -0.012 0.000 1.205 38 E HN 0.498 nan 8.360 nan 0.000 0.414 39 D N 3.310 123.702 120.400 -0.013 0.000 2.661 39 D HA 0.267 4.907 4.640 -0.000 0.000 0.228 39 D C 1.453 177.746 176.300 -0.012 0.000 1.183 39 D CA -0.489 53.502 54.000 -0.015 0.000 0.844 39 D CB 1.662 42.452 40.800 -0.018 0.000 1.555 39 D HN 0.496 nan 8.370 nan 0.000 0.453 40 I N -0.122 120.440 120.570 -0.013 0.000 2.353 40 I HA 0.128 4.298 4.170 -0.000 0.000 0.248 40 I C 1.316 177.427 176.117 -0.011 0.000 1.119 40 I CA 0.325 61.618 61.300 -0.011 0.000 1.417 40 I CB -0.307 37.687 38.000 -0.011 0.000 1.078 40 I HN 0.221 nan 8.210 nan 0.000 0.421 41 A N 2.625 125.437 122.820 -0.013 0.000 2.785 41 A HA 0.077 4.397 4.320 -0.000 0.000 0.294 41 A C 1.709 179.286 177.584 -0.012 0.000 1.597 41 A CA -0.158 51.871 52.037 -0.013 0.000 1.283 41 A CB -0.400 18.590 19.000 -0.017 0.000 1.088 41 A HN 0.424 nan 8.150 nan 0.000 0.568 42 K N 1.650 122.045 120.400 -0.010 0.000 2.044 42 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 42 K C 1.469 178.064 176.600 -0.009 0.000 1.049 42 K CA 2.149 58.431 56.287 -0.008 0.000 0.927 42 K CB -0.029 32.468 32.500 -0.006 0.000 0.713 42 K HN 0.791 nan 8.250 nan 0.000 0.443 43 E N -0.147 120.047 120.200 -0.010 0.000 2.204 43 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 43 E C 2.141 178.732 176.600 -0.014 0.000 0.989 43 E CA 0.636 57.029 56.400 -0.011 0.000 0.824 43 E CB 0.121 29.813 29.700 -0.012 0.000 0.756 43 E HN 0.238 nan 8.360 nan 0.000 0.477 44 R N 0.176 120.667 120.500 -0.015 0.000 2.062 44 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 44 R C 2.359 178.648 176.300 -0.017 0.000 1.128 44 R CA 1.023 57.111 56.100 -0.019 0.000 0.960 44 R CB -0.279 30.008 30.300 -0.022 0.000 0.855 44 R HN 0.102 nan 8.270 nan 0.000 0.432 45 V N 0.954 120.859 119.914 -0.014 0.000 2.358 45 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 45 V C 1.581 177.672 176.094 -0.005 0.000 1.047 45 V CA 2.054 64.348 62.300 -0.010 0.000 1.035 45 V CB -0.199 31.619 31.823 -0.008 0.000 0.658 45 V HN 0.429 nan 8.190 nan 0.000 0.452 46 E N -0.058 120.139 120.200 -0.005 0.000 2.110 46 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 46 E C 2.248 178.847 176.600 -0.002 0.000 0.988 46 E CA 1.294 57.694 56.400 -0.001 0.000 0.804 46 E CB -0.332 29.366 29.700 -0.002 0.000 0.745 46 E HN 0.720 nan 8.360 nan 0.000 0.458 47 A N 0.888 123.702 122.820 -0.010 0.000 1.968 47 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 47 A C 1.847 179.422 177.584 -0.016 0.000 1.169 47 A CA 1.169 53.196 52.037 -0.016 0.000 0.638 47 A CB -0.207 18.780 19.000 -0.023 0.000 0.812 47 A HN 0.124 nan 8.150 nan 0.000 0.446 48 E N -0.509 119.682 120.200 -0.015 0.000 2.072 48 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 48 E C 1.948 178.551 176.600 0.005 0.000 0.982 48 E CA 1.048 57.438 56.400 -0.017 0.000 0.803 48 E CB -0.120 29.568 29.700 -0.020 0.000 0.755 48 E HN 0.354 nan 8.360 nan 0.000 0.453 49 V N 1.360 121.283 119.914 0.015 0.000 2.295 49 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 49 V C 2.323 178.447 176.094 0.050 0.000 1.049 49 V CA 1.588 63.909 62.300 0.036 0.000 1.024 49 V CB -0.355 31.485 31.823 0.029 0.000 0.648 49 V HN 0.278 nan 8.190 nan 0.000 0.447 50 L N 0.312 121.555 121.223 0.034 0.000 2.046 50 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 50 L C 2.209 179.117 176.870 0.062 0.000 1.077 50 L CA 2.507 57.373 54.840 0.043 0.000 0.747 50 L CB -0.561 41.505 42.059 0.013 0.000 0.896 50 L HN 0.416 nan 8.230 nan 0.000 0.432 51 D N -0.299 120.119 120.400 0.029 0.000 2.088 51 D HA -0.272 4.368 4.640 -0.000 0.000 0.191 51 D C 2.157 178.510 176.300 0.088 0.000 0.992 51 D CA 2.313 56.327 54.000 0.022 0.000 0.831 51 D CB -0.176 40.603 40.800 -0.035 0.000 0.973 51 D HN 0.367 nan 8.370 nan 0.000 0.447 52 M N -0.231 119.425 119.600 0.093 0.000 2.149 52 M HA -0.194 4.285 4.480 -0.000 0.000 0.261 52 M C 2.403 178.879 176.300 0.293 0.000 1.064 52 M CA 1.445 56.873 55.300 0.213 0.000 1.102 52 M CB -0.277 32.433 32.600 0.183 0.000 1.369 52 M HN 0.166 nan 8.290 nan 0.000 0.408 53 Q N -1.104 118.819 119.800 0.205 0.000 2.124 53 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 53 Q C 1.870 177.958 176.000 0.147 0.000 0.977 53 Q CA 1.552 57.459 55.803 0.173 0.000 0.850 53 Q CB -0.310 28.503 28.738 0.125 0.000 0.901 53 Q HN 0.577 nan 8.270 nan 0.000 0.429 54 H N -0.746 118.365 119.070 0.068 0.000 2.457 54 H HA -0.031 4.525 4.556 -0.000 0.000 0.294 54 H C 1.502 176.876 175.328 0.078 0.000 1.064 54 H CA 1.441 57.520 56.048 0.053 0.000 1.330 54 H CB 0.045 29.831 29.762 0.040 0.000 1.395 54 H HN 0.256 nan 8.280 nan 0.000 0.541 55 G N -1.600 107.299 108.800 0.165 0.000 3.434 55 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.258 55 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.258 55 G C 1.390 176.219 174.900 -0.118 0.000 1.128 55 G CA 0.255 45.469 45.100 0.191 0.000 0.792 55 G HN 0.260 nan 8.290 nan 0.000 0.539 56 S N 1.293 116.872 115.700 -0.203 0.000 2.392 56 S HA -0.239 4.231 4.470 -0.000 0.000 0.232 56 S C 2.790 177.138 174.600 -0.420 0.000 1.041 56 S CA 1.919 59.915 58.200 -0.341 0.000 1.026 56 S CB -0.200 62.943 63.200 -0.095 0.000 0.845 56 S HN 0.709 nan 8.310 nan 0.000 0.465 57 S N 0.806 116.270 115.700 -0.392 0.000 2.440 57 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 57 S C 1.293 175.529 174.600 -0.606 0.000 1.010 57 S CA 0.989 58.888 58.200 -0.502 0.000 0.972 57 S CB -0.758 62.074 63.200 -0.613 0.000 0.774 57 S HN 0.521 nan 8.310 nan 0.000 0.501 58 F N 1.461 121.193 119.950 -0.364 0.000 2.797 58 F HA 0.277 4.804 4.527 -0.000 0.000 0.302 58 F C 0.128 175.831 175.800 -0.162 0.000 1.130 58 F CA -0.722 57.136 58.000 -0.236 0.000 1.387 58 F CB -0.471 38.456 39.000 -0.123 0.000 1.107 58 F HN 0.365 nan 8.300 nan 0.000 0.577 59 Y N -3.100 117.285 120.300 0.142 0.000 2.713 59 Y HA 0.386 4.936 4.550 -0.000 0.000 0.276 59 Y C -2.608 173.322 175.900 0.050 0.000 1.047 59 Y CA -3.095 55.059 58.100 0.090 0.000 1.215 59 Y CB -1.037 37.482 38.460 0.099 0.000 1.134 59 Y HN -0.226 nan 8.280 nan 0.000 0.577 60 P HA -0.136 nan 4.420 nan 0.000 0.221 60 P C 1.136 178.473 177.300 0.061 0.000 1.145 60 P CA 2.015 65.126 63.100 0.018 0.000 0.795 60 P CB 0.052 31.733 31.700 -0.033 0.000 0.775 61 T N -3.935 110.674 114.554 0.091 0.000 3.186 61 T HA 0.279 4.628 4.350 -0.000 0.000 0.257 61 T C 0.318 175.070 174.700 0.087 0.000 1.029 61 T CA -0.351 61.793 62.100 0.072 0.000 0.916 61 T CB -0.615 68.285 68.868 0.055 0.000 1.041 61 T HN -0.210 nan 8.240 nan 0.000 0.562 62 V N 2.209 122.204 119.914 0.135 0.000 2.417 62 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 62 V C 0.188 176.356 176.094 0.123 0.000 1.024 62 V CA -0.983 61.386 62.300 0.115 0.000 0.861 62 V CB 1.505 33.393 31.823 0.108 0.000 0.985 62 V HN 0.496 nan 8.190 nan 0.000 0.436 63 S N 6.546 122.292 115.700 0.077 0.000 2.457 63 S HA 0.662 5.132 4.470 -0.000 0.000 0.289 63 S C -0.632 174.006 174.600 0.063 0.000 1.163 63 S CA -0.598 57.644 58.200 0.070 0.000 1.078 63 S CB 0.337 63.564 63.200 0.045 0.000 0.987 63 S HN 0.538 nan 8.310 nan 0.000 0.482 64 I N 3.867 124.485 120.570 0.080 0.000 2.378 64 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 64 I C -0.382 175.767 176.117 0.053 0.000 0.992 64 I CA -0.634 60.706 61.300 0.066 0.000 1.154 64 I CB 1.780 39.841 38.000 0.101 0.000 1.315 64 I HN 0.624 nan 8.210 nan 0.000 0.448 65 D N 3.391 123.811 120.400 0.033 0.000 2.610 65 D HA 0.835 5.474 4.640 -0.000 0.000 0.271 65 D C -0.843 175.467 176.300 0.016 0.000 1.174 65 D CA -0.238 53.778 54.000 0.025 0.000 0.949 65 D CB 2.852 43.664 40.800 0.020 0.000 1.430 65 D HN 0.749 nan 8.370 nan 0.000 0.467 66 G N -0.467 108.340 108.800 0.012 0.000 2.616 66 G HA2 0.572 4.532 3.960 -0.000 0.000 0.294 66 G HA3 0.572 4.532 3.960 -0.000 0.000 0.294 66 G C -1.314 173.588 174.900 0.003 0.000 1.489 66 G CA 0.076 45.179 45.100 0.005 0.000 0.836 66 G HN 0.817 nan 8.290 nan 0.000 0.527 67 S N -0.830 114.870 115.700 -0.000 0.000 2.703 67 S HA 0.633 5.103 4.470 -0.000 0.000 0.273 67 S C -0.811 173.787 174.600 -0.003 0.000 1.178 67 S CA 0.307 58.507 58.200 -0.001 0.000 0.838 67 S CB 1.824 65.024 63.200 0.001 0.000 1.178 67 S HN 0.940 nan 8.310 nan 0.000 0.494 68 D N -0.167 120.231 120.400 -0.003 0.000 2.424 68 D HA 0.282 4.922 4.640 -0.000 0.000 0.220 68 D C -0.424 175.874 176.300 -0.002 0.000 1.150 68 D CA 0.041 54.038 54.000 -0.004 0.000 0.831 68 D CB -0.040 40.758 40.800 -0.004 0.000 0.981 68 D HN 0.427 nan 8.370 nan 0.000 0.500 69 D N 0.410 120.809 120.400 -0.001 0.000 2.408 69 D HA 0.290 4.930 4.640 -0.000 0.000 0.243 69 D C -1.916 174.385 176.300 0.001 0.000 1.075 69 D CA -2.393 51.607 54.000 0.000 0.000 0.832 69 D CB 2.451 43.252 40.800 0.001 0.000 1.162 69 D HN -0.274 nan 8.370 nan 0.000 0.515 70 P HA -0.126 nan 4.420 nan 0.000 0.218 70 P C 1.047 178.350 177.300 0.006 0.000 1.146 70 P CA 0.637 63.740 63.100 0.005 0.000 0.813 70 P CB 0.366 32.072 31.700 0.010 0.000 0.778 71 E N -0.553 119.650 120.200 0.005 0.000 2.267 71 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 71 E C 1.797 178.398 176.600 0.002 0.000 0.998 71 E CA 0.684 57.087 56.400 0.005 0.000 0.830 71 E CB -0.608 29.095 29.700 0.005 0.000 0.751 71 E HN 0.308 nan 8.360 nan 0.000 0.491 72 I N 0.109 120.679 120.570 -0.000 0.000 2.567 72 I HA -0.259 3.911 4.170 -0.000 0.000 0.257 72 I C 1.495 177.607 176.117 -0.008 0.000 1.184 72 I CA 0.602 61.900 61.300 -0.003 0.000 1.451 72 I CB 0.045 38.043 38.000 -0.003 0.000 1.089 72 I HN 0.120 nan 8.210 nan 0.000 0.441 73 C N 0.226 119.521 119.300 -0.009 0.000 2.562 73 C HA 0.062 4.522 4.460 -0.000 0.000 0.266 73 C C 1.496 176.476 174.990 -0.016 0.000 1.382 73 C CA -0.505 58.501 59.018 -0.019 0.000 1.742 73 C CB -1.681 26.049 27.740 -0.017 0.000 1.812 73 C HN 0.357 nan 8.230 nan 0.000 0.559 74 R N 2.113 122.610 120.500 -0.005 0.000 2.494 74 R HA -0.039 4.301 4.340 -0.000 0.000 0.291 74 R C 0.147 176.443 176.300 -0.007 0.000 0.953 74 R CA 1.252 57.352 56.100 0.000 0.000 1.098 74 R CB -0.251 30.051 30.300 0.003 0.000 0.911 74 R HN 0.419 nan 8.270 nan 0.000 0.407 75 D N 0.859 121.255 120.400 -0.006 0.000 3.041 75 D HA -0.208 4.432 4.640 -0.000 0.000 0.220 75 D C -0.446 175.838 176.300 -0.027 0.000 1.157 75 D CA 1.351 55.345 54.000 -0.010 0.000 0.876 75 D CB -1.333 39.464 40.800 -0.004 0.000 1.107 75 D HN 0.742 nan 8.370 nan 0.000 0.422 76 A N 0.337 123.130 122.820 -0.046 0.000 2.466 76 A HA 0.107 4.427 4.320 -0.000 0.000 0.238 76 A C 1.319 178.856 177.584 -0.078 0.000 1.074 76 A CA 0.481 52.476 52.037 -0.070 0.000 0.774 76 A CB 0.470 19.406 19.000 -0.108 0.000 1.015 76 A HN 0.056 nan 8.150 nan 0.000 0.498 77 D N -0.058 120.299 120.400 -0.072 0.000 2.213 77 D HA 0.063 4.703 4.640 -0.000 0.000 0.205 77 D C 0.341 176.582 176.300 -0.099 0.000 0.961 77 D CA 1.262 55.225 54.000 -0.062 0.000 0.853 77 D CB 0.182 40.959 40.800 -0.039 0.000 0.967 77 D HN 0.582 nan 8.370 nan 0.000 0.496 78 M N 0.875 120.395 119.600 -0.133 0.000 2.386 78 M HA 0.293 4.773 4.480 -0.000 0.000 0.293 78 M C -2.071 174.079 176.300 -0.250 0.000 1.120 78 M CA -0.498 54.693 55.300 -0.181 0.000 0.909 78 M CB 3.067 35.600 32.600 -0.111 0.000 1.661 78 M HN -0.414 nan 8.290 nan 0.000 0.452 79 V N 5.030 124.706 119.914 -0.396 0.000 2.409 79 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 79 V C -0.855 175.078 176.094 -0.268 0.000 1.020 79 V CA -0.696 61.375 62.300 -0.381 0.000 0.848 79 V CB 1.776 33.206 31.823 -0.655 0.000 0.990 79 V HN 0.663 nan 8.190 nan 0.000 0.430 80 V N 6.782 126.592 119.914 -0.173 0.000 2.347 80 V HA 0.469 4.589 4.120 -0.000 0.000 0.280 80 V C -0.141 175.893 176.094 -0.100 0.000 1.021 80 V CA -0.424 61.789 62.300 -0.144 0.000 0.847 80 V CB 1.538 33.283 31.823 -0.129 0.000 0.990 80 V HN 0.689 nan 8.190 nan 0.000 0.444 81 I N 4.829 125.347 120.570 -0.088 0.000 2.297 81 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 81 I C 1.297 177.370 176.117 -0.073 0.000 1.033 81 I CA 0.306 61.569 61.300 -0.061 0.000 1.253 81 I CB 1.640 39.617 38.000 -0.037 0.000 1.396 81 I HN 0.792 nan 8.210 nan 0.000 0.476 82 T N 2.085 116.602 114.554 -0.063 0.000 3.044 82 T HA 0.409 4.759 4.350 -0.000 0.000 0.260 82 T C 0.700 175.367 174.700 -0.054 0.000 1.019 82 T CA -0.236 61.827 62.100 -0.062 0.000 0.921 82 T CB 0.218 69.051 68.868 -0.059 0.000 1.053 82 T HN 0.473 nan 8.240 nan 0.000 0.533 83 A N 0.649 123.440 122.820 -0.049 0.000 2.488 83 A HA 0.684 5.004 4.320 -0.000 0.000 0.249 83 A C 0.707 178.261 177.584 -0.050 0.000 1.083 83 A CA 0.053 52.063 52.037 -0.045 0.000 0.768 83 A CB -0.244 18.733 19.000 -0.038 0.000 1.017 83 A HN 0.782 nan 8.150 nan 0.000 0.496 84 G N 2.039 110.810 108.800 -0.047 0.000 2.690 84 G HA2 0.700 4.660 3.960 -0.000 0.000 0.291 84 G HA3 0.700 4.660 3.960 -0.000 0.000 0.291 84 G C -3.172 171.701 174.900 -0.044 0.000 1.403 84 G CA -1.107 43.963 45.100 -0.050 0.000 0.864 84 G HN 0.590 nan 8.290 nan 0.000 0.480 85 P HA 0.306 nan 4.420 nan 0.000 0.276 85 P C -0.176 177.102 177.300 -0.036 0.000 1.230 85 P CA -0.510 62.568 63.100 -0.038 0.000 0.776 85 P CB 1.427 33.104 31.700 -0.038 0.000 0.888 86 R N 1.961 122.443 120.500 -0.031 0.000 2.643 86 R HA 0.078 4.418 4.340 -0.000 0.000 0.270 86 R C 0.053 176.336 176.300 -0.029 0.000 1.061 86 R CA -0.101 55.980 56.100 -0.031 0.000 1.107 86 R CB 0.337 30.621 30.300 -0.027 0.000 0.999 86 R HN 0.416 nan 8.270 nan 0.000 0.460 87 Q N 2.129 121.909 119.800 -0.034 0.000 2.306 87 Q HA 0.295 4.635 4.340 -0.000 0.000 0.241 87 Q C -0.619 175.367 176.000 -0.022 0.000 0.948 87 Q CA 0.057 55.841 55.803 -0.032 0.000 0.886 87 Q CB 1.206 29.917 28.738 -0.045 0.000 1.227 87 Q HN 0.415 nan 8.270 nan 0.000 0.457 88 K N 0.799 121.190 120.400 -0.016 0.000 2.378 88 K HA 0.543 4.863 4.320 -0.000 0.000 0.244 88 K C -2.450 174.148 176.600 -0.004 0.000 1.039 88 K CA -2.411 53.871 56.287 -0.008 0.000 0.863 88 K CB 1.186 33.684 32.500 -0.003 0.000 1.326 88 K HN 0.488 nan 8.250 nan 0.000 0.460 89 P HA 0.062 nan 4.420 nan 0.000 0.265 89 P C -0.172 177.133 177.300 0.008 0.000 1.222 89 P CA 0.254 63.356 63.100 0.004 0.000 0.767 89 P CB 0.060 31.762 31.700 0.003 0.000 0.801 90 G N 3.033 111.840 108.800 0.012 0.000 2.306 90 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.274 90 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.274 90 G C -0.028 174.883 174.900 0.017 0.000 0.890 90 G CA 0.016 45.126 45.100 0.017 0.000 1.298 90 G HN 0.800 nan 8.290 nan 0.000 0.445 91 Q N 0.422 120.232 119.800 0.016 0.000 2.278 91 Q HA 0.518 4.858 4.340 -0.000 0.000 0.257 91 Q C 0.872 176.888 176.000 0.025 0.000 0.928 91 Q CA -0.154 55.660 55.803 0.018 0.000 0.932 91 Q CB 0.880 29.624 28.738 0.010 0.000 1.221 91 Q HN 0.724 nan 8.270 nan 0.000 0.434 92 S N 3.581 119.300 115.700 0.033 0.000 2.603 92 S HA 0.145 4.615 4.470 -0.000 0.000 0.268 92 S C 1.006 175.634 174.600 0.046 0.000 1.317 92 S CA -0.594 57.630 58.200 0.040 0.000 1.012 92 S CB 1.490 64.716 63.200 0.042 0.000 0.926 92 S HN 0.893 nan 8.310 nan 0.000 0.539 93 R N 0.030 120.560 120.500 0.049 0.000 2.103 93 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 93 R C 1.837 178.180 176.300 0.072 0.000 1.142 93 R CA 1.610 57.740 56.100 0.050 0.000 0.960 93 R CB -0.758 29.573 30.300 0.052 0.000 0.858 93 R HN 0.742 nan 8.270 nan 0.000 0.439 94 L N 1.343 122.630 121.223 0.107 0.000 2.141 94 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 94 L C 1.931 178.936 176.870 0.225 0.000 1.094 94 L CA 1.681 56.642 54.840 0.202 0.000 0.763 94 L CB -0.242 41.916 42.059 0.165 0.000 0.908 94 L HN 0.194 nan 8.230 nan 0.000 0.437 95 E N -1.198 119.080 120.200 0.131 0.000 2.107 95 E HA -0.215 4.134 4.350 -0.000 0.000 0.191 95 E C 2.052 178.685 176.600 0.055 0.000 0.982 95 E CA 0.963 57.426 56.400 0.104 0.000 0.809 95 E CB -0.148 29.590 29.700 0.064 0.000 0.756 95 E HN 0.333 nan 8.360 nan 0.000 0.459 96 L N 0.757 121.997 121.223 0.028 0.000 2.005 96 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 96 L C 2.264 179.094 176.870 -0.067 0.000 1.072 96 L CA 1.338 56.169 54.840 -0.015 0.000 0.744 96 L CB -0.367 41.684 42.059 -0.012 0.000 0.895 96 L HN -0.083 nan 8.230 nan 0.000 0.433 97 V N 0.310 120.174 119.914 -0.083 0.000 2.287 97 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 97 V C 2.608 178.443 176.094 -0.431 0.000 1.053 97 V CA 1.964 64.107 62.300 -0.263 0.000 1.027 97 V CB -1.664 29.985 31.823 -0.291 0.000 0.646 97 V HN 0.671 nan 8.190 nan 0.000 0.447 98 G N -0.595 108.035 108.800 -0.282 0.000 2.446 98 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 98 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 98 G C 1.752 176.610 174.900 -0.071 0.000 1.168 98 G CA 1.056 46.081 45.100 -0.125 0.000 0.771 98 G HN 0.633 nan 8.290 nan 0.000 0.551 99 A N -0.004 122.791 122.820 -0.043 0.000 1.969 99 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 99 A C 2.505 180.050 177.584 -0.066 0.000 1.169 99 A CA 2.340 54.358 52.037 -0.032 0.000 0.635 99 A CB -0.802 18.186 19.000 -0.020 0.000 0.810 99 A HN 0.297 nan 8.150 nan 0.000 0.445 100 T N -0.330 114.159 114.554 -0.107 0.000 2.708 100 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 100 T C 1.888 176.503 174.700 -0.142 0.000 1.037 100 T CA 1.622 63.648 62.100 -0.123 0.000 1.146 100 T CB -0.388 68.394 68.868 -0.143 0.000 0.865 100 T HN 0.161 nan 8.240 nan 0.000 0.435 101 V N 2.169 121.968 119.914 -0.192 0.000 2.332 101 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 101 V C 2.166 178.225 176.094 -0.059 0.000 1.055 101 V CA 1.746 63.950 62.300 -0.160 0.000 1.038 101 V CB -0.813 30.901 31.823 -0.181 0.000 0.651 101 V HN 0.557 nan 8.190 nan 0.000 0.450 102 N N -0.064 118.619 118.700 -0.030 0.000 2.104 102 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 102 N C 1.880 177.380 175.510 -0.017 0.000 1.024 102 N CA 1.454 54.505 53.050 0.001 0.000 0.853 102 N CB -0.189 38.305 38.487 0.012 0.000 1.008 102 N HN 0.397 nan 8.380 nan 0.000 0.424 103 I N 1.158 121.706 120.570 -0.036 0.000 2.179 103 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 103 I C 1.998 178.088 176.117 -0.045 0.000 1.088 103 I CA 1.097 62.374 61.300 -0.038 0.000 1.357 103 I CB -0.253 37.719 38.000 -0.047 0.000 1.051 103 I HN 0.184 nan 8.210 nan 0.000 0.409 104 L N 0.370 121.552 121.223 -0.068 0.000 2.046 104 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 104 L C 2.571 179.405 176.870 -0.060 0.000 1.077 104 L CA 1.455 56.246 54.840 -0.082 0.000 0.747 104 L CB -0.702 41.277 42.059 -0.133 0.000 0.896 104 L HN 0.206 nan 8.230 nan 0.000 0.432 105 K N 0.122 120.500 120.400 -0.037 0.000 2.152 105 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 105 K C 2.184 178.782 176.600 -0.003 0.000 1.048 105 K CA 1.452 57.738 56.287 -0.001 0.000 0.933 105 K CB -0.201 32.321 32.500 0.037 0.000 0.721 105 K HN 0.327 nan 8.250 nan 0.000 0.447 106 A N 1.372 124.187 122.820 -0.009 0.000 1.874 106 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 106 A C 2.120 179.698 177.584 -0.010 0.000 1.189 106 A CA 0.879 52.912 52.037 -0.006 0.000 0.615 106 A CB -0.346 18.651 19.000 -0.007 0.000 0.830 106 A HN 0.093 nan 8.150 nan 0.000 0.443 107 I N -0.732 119.827 120.570 -0.017 0.000 2.130 107 I HA -0.219 3.951 4.170 -0.000 0.000 0.234 107 I C 2.603 178.710 176.117 -0.015 0.000 1.067 107 I CA 1.022 62.314 61.300 -0.013 0.000 1.339 107 I CB -0.459 37.530 38.000 -0.017 0.000 1.073 107 I HN 0.209 nan 8.210 nan 0.000 0.405 108 M N 0.349 119.926 119.600 -0.038 0.000 2.204 108 M HA -0.207 4.273 4.480 -0.000 0.000 0.255 108 M C -0.002 176.263 176.300 -0.059 0.000 1.073 108 M CA 2.460 57.719 55.300 -0.068 0.000 1.084 108 M CB -2.957 29.576 32.600 -0.113 0.000 1.289 108 M HN 0.055 nan 8.290 nan 0.000 0.419 109 P HA -0.153 nan 4.420 nan 0.000 0.216 109 P C 1.390 178.682 177.300 -0.014 0.000 1.157 109 P CA 1.360 64.444 63.100 -0.027 0.000 0.880 109 P CB -0.143 31.549 31.700 -0.013 0.000 0.791 110 N N -1.381 117.318 118.700 -0.002 0.000 2.354 110 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 110 N C 1.527 177.054 175.510 0.029 0.000 1.021 110 N CA 0.688 53.744 53.050 0.011 0.000 0.887 110 N CB -0.461 38.032 38.487 0.010 0.000 0.974 110 N HN 0.048 nan 8.380 nan 0.000 0.437 111 L N 0.912 122.161 121.223 0.044 0.000 2.027 111 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 111 L C 2.269 179.222 176.870 0.137 0.000 1.074 111 L CA 1.034 55.938 54.840 0.107 0.000 0.745 111 L CB -0.890 41.275 42.059 0.177 0.000 0.898 111 L HN -0.092 nan 8.230 nan 0.000 0.433 112 V N -0.402 119.553 119.914 0.068 0.000 2.594 112 V HA -0.286 3.834 4.120 -0.000 0.000 0.253 112 V C 2.599 178.719 176.094 0.044 0.000 1.069 112 V CA 1.582 63.904 62.300 0.036 0.000 1.082 112 V CB -0.495 31.266 31.823 -0.104 0.000 0.680 112 V HN 0.487 nan 8.190 nan 0.000 0.469 113 K N -0.535 119.884 120.400 0.031 0.000 2.062 113 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 113 K C 1.990 178.609 176.600 0.032 0.000 1.051 113 K CA 1.309 57.610 56.287 0.024 0.000 0.941 113 K CB 0.075 32.584 32.500 0.015 0.000 0.719 113 K HN 0.340 nan 8.250 nan 0.000 0.440 114 V N 0.373 120.311 119.914 0.041 0.000 2.725 114 V HA 0.058 4.178 4.120 -0.000 0.000 0.247 114 V C 0.682 176.802 176.094 0.043 0.000 1.058 114 V CA 1.222 63.544 62.300 0.036 0.000 1.080 114 V CB 0.648 32.490 31.823 0.032 0.000 0.713 114 V HN 0.396 nan 8.190 nan 0.000 0.465 115 A N 0.274 123.140 122.820 0.077 0.000 3.266 115 A HA 0.505 4.825 4.320 -0.000 0.000 0.310 115 A C -1.594 176.086 177.584 0.159 0.000 1.066 115 A CA -0.626 51.458 52.037 0.079 0.000 0.839 115 A CB 0.421 19.438 19.000 0.029 0.000 1.192 115 A HN 0.257 nan 8.150 nan 0.000 0.496 116 P HA -0.104 nan 4.420 nan 0.000 0.225 116 P C 0.463 177.845 177.300 0.137 0.000 1.156 116 P CA 1.095 64.269 63.100 0.122 0.000 0.787 116 P CB 0.132 31.868 31.700 0.060 0.000 0.802 117 N N -0.460 118.301 118.700 0.102 0.000 2.280 117 N HA 0.188 4.928 4.740 -0.000 0.000 0.192 117 N C 0.760 176.313 175.510 0.072 0.000 1.109 117 N CA -0.274 52.823 53.050 0.079 0.000 0.855 117 N CB 0.039 38.552 38.487 0.042 0.000 0.974 117 N HN 0.104 nan 8.380 nan 0.000 0.482 118 A N 0.781 123.637 122.820 0.060 0.000 2.386 118 A HA 0.290 4.610 4.320 -0.000 0.000 0.246 118 A C 0.004 177.568 177.584 -0.034 0.000 1.089 118 A CA -0.096 51.891 52.037 -0.083 0.000 0.790 118 A CB 0.272 19.084 19.000 -0.313 0.000 1.042 118 A HN 0.032 nan 8.150 nan 0.000 0.497 119 I N 0.451 120.972 120.570 -0.081 0.000 2.396 119 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 119 I C -0.733 175.314 176.117 -0.117 0.000 0.999 119 I CA -0.226 61.104 61.300 0.049 0.000 1.310 119 I CB 0.278 38.333 38.000 0.092 0.000 1.404 119 I HN 0.464 nan 8.210 nan 0.000 0.496 120 Y N 5.831 126.118 120.300 -0.023 0.000 2.341 120 Y HA 0.538 5.088 4.550 -0.000 0.000 0.337 120 Y C 0.337 176.043 175.900 -0.325 0.000 1.014 120 Y CA -0.573 57.451 58.100 -0.127 0.000 1.111 120 Y CB 1.792 40.190 38.460 -0.103 0.000 1.194 120 Y HN 0.444 nan 8.280 nan 0.000 0.462 121 M N 5.109 124.511 119.600 -0.330 0.000 2.259 121 M HA 0.503 4.983 4.480 -0.000 0.000 0.304 121 M C -2.145 173.941 176.300 -0.357 0.000 1.019 121 M CA -0.644 54.255 55.300 -0.670 0.000 0.922 121 M CB 0.902 33.041 32.600 -0.768 0.000 1.600 121 M HN 0.467 nan 8.290 nan 0.000 0.433 122 L N 5.997 127.016 121.223 -0.340 0.000 2.325 122 L HA 0.476 4.816 4.340 -0.000 0.000 0.278 122 L C 0.372 177.134 176.870 -0.179 0.000 1.023 122 L CA -0.044 54.681 54.840 -0.192 0.000 0.811 122 L CB 1.794 43.764 42.059 -0.148 0.000 1.249 122 L HN 0.932 nan 8.230 nan 0.000 0.431 123 I N -0.122 120.369 120.570 -0.132 0.000 4.456 123 I HA 0.003 4.173 4.170 -0.000 0.000 0.329 123 I C 0.526 176.592 176.117 -0.084 0.000 1.313 123 I CA 0.247 61.479 61.300 -0.113 0.000 1.205 123 I CB 0.735 38.674 38.000 -0.102 0.000 1.179 123 I HN 0.589 nan 8.210 nan 0.000 0.419 124 T N 3.540 118.047 114.554 -0.079 0.000 2.849 124 T HA -0.107 4.243 4.350 -0.000 0.000 0.289 124 T C 0.316 174.986 174.700 -0.050 0.000 1.010 124 T CA 0.485 62.546 62.100 -0.066 0.000 1.161 124 T CB -0.134 68.690 68.868 -0.074 0.000 0.989 124 T HN 0.282 nan 8.240 nan 0.000 0.523 125 N N 4.139 122.817 118.700 -0.036 0.000 2.499 125 N HA 0.178 4.918 4.740 -0.000 0.000 0.281 125 N C -2.538 172.952 175.510 -0.034 0.000 1.098 125 N CA -1.864 51.180 53.050 -0.009 0.000 0.979 125 N CB 1.108 39.593 38.487 -0.002 0.000 1.121 125 N HN 0.257 nan 8.380 nan 0.000 0.466 126 P HA 0.015 nan 4.420 nan 0.000 0.282 126 P C 0.899 178.205 177.300 0.010 0.000 1.274 126 P CA -0.219 62.889 63.100 0.013 0.000 0.770 126 P CB 1.651 33.350 31.700 -0.002 0.000 0.867 127 V N 3.493 123.437 119.914 0.049 0.000 2.392 127 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 127 V C 1.579 177.673 176.094 0.001 0.000 1.059 127 V CA 2.162 64.462 62.300 -0.000 0.000 1.051 127 V CB -0.662 31.137 31.823 -0.040 0.000 0.658 127 V HN 0.458 nan 8.190 nan 0.000 0.455 128 D N -0.074 120.344 120.400 0.030 0.000 2.117 128 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 128 D C 2.146 178.456 176.300 0.017 0.000 0.982 128 D CA 1.468 55.483 54.000 0.025 0.000 0.828 128 D CB -0.079 40.740 40.800 0.032 0.000 0.967 128 D HN 0.396 nan 8.370 nan 0.000 0.464 129 I N 1.484 122.050 120.570 -0.007 0.000 2.315 129 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 129 I C 2.587 178.674 176.117 -0.049 0.000 1.117 129 I CA 0.459 61.742 61.300 -0.028 0.000 1.404 129 I CB -1.145 36.818 38.000 -0.061 0.000 1.071 129 I HN -0.140 nan 8.210 nan 0.000 0.419 130 A N 0.932 123.710 122.820 -0.070 0.000 1.883 130 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 130 A C 2.435 179.961 177.584 -0.097 0.000 1.186 130 A CA 2.598 54.572 52.037 -0.105 0.000 0.624 130 A CB -1.143 17.801 19.000 -0.094 0.000 0.822 130 A HN 0.419 nan 8.150 nan 0.000 0.444 131 T N -1.254 113.267 114.554 -0.055 0.000 2.684 131 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 131 T C 1.844 176.515 174.700 -0.047 0.000 1.036 131 T CA 1.935 64.005 62.100 -0.048 0.000 1.148 131 T CB -0.545 68.318 68.868 -0.008 0.000 0.863 131 T HN 0.777 nan 8.240 nan 0.000 0.436 132 H N 0.738 119.755 119.070 -0.088 0.000 2.290 132 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 132 H C 2.102 177.336 175.328 -0.156 0.000 1.087 132 H CA 1.831 57.830 56.048 -0.081 0.000 1.291 132 H CB -0.506 29.229 29.762 -0.045 0.000 1.369 132 H HN 0.114 nan 8.280 nan 0.000 0.492 133 V N 0.688 120.501 119.914 -0.170 0.000 2.343 133 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 133 V C 2.742 178.593 176.094 -0.406 0.000 1.051 133 V CA 1.579 63.579 62.300 -0.501 0.000 1.036 133 V CB -1.249 30.196 31.823 -0.630 0.000 0.654 133 V HN 0.710 nan 8.190 nan 0.000 0.451 134 A N -0.673 121.986 122.820 -0.269 0.000 1.917 134 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 134 A C 2.261 179.717 177.584 -0.212 0.000 1.182 134 A CA 2.199 54.104 52.037 -0.219 0.000 0.633 134 A CB -0.549 18.347 19.000 -0.173 0.000 0.819 134 A HN 0.507 nan 8.150 nan 0.000 0.448 135 Q N -0.257 119.421 119.800 -0.203 0.000 2.049 135 Q HA -0.148 4.192 4.340 -0.000 0.000 0.198 135 Q C 1.865 177.766 176.000 -0.165 0.000 0.971 135 Q CA 1.533 57.229 55.803 -0.178 0.000 0.833 135 Q CB -0.260 28.383 28.738 -0.158 0.000 0.896 135 Q HN 0.522 nan 8.270 nan 0.000 0.434 136 K N 0.635 120.916 120.400 -0.199 0.000 2.032 136 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 136 K C 2.208 178.801 176.600 -0.011 0.000 1.048 136 K CA 0.603 56.838 56.287 -0.087 0.000 0.927 136 K CB -0.758 31.754 32.500 0.020 0.000 0.712 136 K HN 0.168 nan 8.250 nan 0.000 0.441 137 L N 1.425 122.620 121.223 -0.047 0.000 2.012 137 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 137 L C 2.439 179.288 176.870 -0.035 0.000 1.073 137 L CA 2.457 57.295 54.840 -0.002 0.000 0.748 137 L CB -1.176 40.824 42.059 -0.099 0.000 0.891 137 L HN 0.462 nan 8.230 nan 0.000 0.431 138 T N -4.792 109.707 114.554 -0.093 0.000 3.031 138 T HA 0.243 4.593 4.350 -0.000 0.000 0.254 138 T C 1.518 176.166 174.700 -0.086 0.000 1.060 138 T CA 0.618 62.652 62.100 -0.110 0.000 1.135 138 T CB -0.083 68.665 68.868 -0.201 0.000 0.896 138 T HN 0.552 nan 8.240 nan 0.000 0.472 139 G N 1.130 109.883 108.800 -0.077 0.000 2.143 139 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.249 139 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.249 139 G C -0.170 174.695 174.900 -0.059 0.000 0.981 139 G CA 0.018 45.086 45.100 -0.054 0.000 0.665 139 G HN 0.582 nan 8.290 nan 0.000 0.528 140 L N 1.413 122.583 121.223 -0.088 0.000 2.456 140 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 140 L C -1.390 175.455 176.870 -0.041 0.000 1.189 140 L CA -1.868 52.926 54.840 -0.078 0.000 0.846 140 L CB 0.085 42.060 42.059 -0.140 0.000 1.111 140 L HN -0.038 nan 8.230 nan 0.000 0.475 141 P HA 0.046 nan 4.420 nan 0.000 0.266 141 P C 0.232 177.536 177.300 0.007 0.000 1.195 141 P CA -0.064 63.035 63.100 -0.001 0.000 0.768 141 P CB 0.528 32.235 31.700 0.011 0.000 0.838 142 E N 1.787 121.990 120.200 0.005 0.000 2.209 142 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 142 E C 1.529 178.148 176.600 0.033 0.000 0.993 142 E CA 1.310 57.717 56.400 0.012 0.000 0.819 142 E CB -0.376 29.329 29.700 0.008 0.000 0.745 142 E HN 0.540 nan 8.360 nan 0.000 0.477 143 N N 0.010 118.727 118.700 0.029 0.000 2.467 143 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 143 N C 1.370 176.924 175.510 0.072 0.000 1.106 143 N CA 0.495 53.561 53.050 0.027 0.000 0.892 143 N CB 0.169 38.661 38.487 0.008 0.000 0.969 143 N HN 0.219 nan 8.380 nan 0.000 0.454 144 Q N 0.273 120.133 119.800 0.101 0.000 2.282 144 Q HA 0.337 4.677 4.340 -0.000 0.000 0.206 144 Q C -0.294 175.852 176.000 0.244 0.000 0.878 144 Q CA -0.157 55.743 55.803 0.161 0.000 0.944 144 Q CB 0.614 29.428 28.738 0.128 0.000 1.100 144 Q HN 0.418 nan 8.270 nan 0.000 0.509 145 I N 0.509 121.215 120.570 0.227 0.000 2.656 145 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 145 I C -1.697 174.576 176.117 0.260 0.000 1.144 145 I CA -1.098 60.317 61.300 0.191 0.000 1.038 145 I CB 1.415 39.437 38.000 0.037 0.000 1.244 145 I HN 0.099 nan 8.210 nan 0.000 0.420 146 F N 5.042 124.997 119.950 0.010 0.000 2.779 146 F HA 0.932 5.459 4.527 -0.000 0.000 0.316 146 F C -0.671 175.115 175.800 -0.023 0.000 1.164 146 F CA -0.703 57.286 58.000 -0.017 0.000 0.924 146 F CB 0.884 39.870 39.000 -0.024 0.000 1.348 146 F HN 0.471 nan 8.300 nan 0.000 0.467 147 G N -0.260 108.542 108.800 0.002 0.000 2.473 147 G HA2 0.454 4.414 3.960 -0.000 0.000 0.321 147 G HA3 0.454 4.414 3.960 -0.000 0.000 0.321 147 G C 0.182 175.073 174.900 -0.015 0.000 1.200 147 G CA -0.450 44.584 45.100 -0.111 0.000 0.963 147 G HN 1.205 nan 8.290 nan 0.000 0.483 148 S N 0.013 115.649 115.700 -0.106 0.000 2.419 148 S HA 0.142 4.612 4.470 -0.000 0.000 0.235 148 S C 1.963 176.517 174.600 -0.076 0.000 1.019 148 S CA 1.186 59.346 58.200 -0.066 0.000 0.982 148 S CB -0.845 62.283 63.200 -0.119 0.000 0.789 148 S HN 2.388 nan 8.310 nan 0.000 0.490 149 G N 1.630 110.353 108.800 -0.128 0.000 2.614 149 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.303 149 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.303 149 G C 0.674 175.458 174.900 -0.193 0.000 1.270 149 G CA 1.460 46.487 45.100 -0.123 0.000 0.988 149 G HN 1.305 nan 8.290 nan 0.000 0.551 150 T N -1.177 113.353 114.554 -0.040 0.000 3.235 150 T HA 0.228 4.578 4.350 -0.000 0.000 0.251 150 T C 1.559 176.271 174.700 0.021 0.000 1.060 150 T CA 1.057 63.174 62.100 0.028 0.000 0.949 150 T CB 0.102 69.010 68.868 0.067 0.000 1.020 150 T HN 0.642 nan 8.240 nan 0.000 0.564 151 N N 1.398 120.096 118.700 -0.004 0.000 2.036 151 N HA -0.127 4.613 4.740 -0.000 0.000 0.195 151 N C 1.603 177.129 175.510 0.026 0.000 1.037 151 N CA 1.527 54.591 53.050 0.023 0.000 0.855 151 N CB -0.492 38.008 38.487 0.022 0.000 1.033 151 N HN 0.376 nan 8.380 nan 0.000 0.423 152 L N 0.786 122.014 121.223 0.009 0.000 1.994 152 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 152 L C 1.405 178.305 176.870 0.050 0.000 1.071 152 L CA 1.923 56.777 54.840 0.024 0.000 0.745 152 L CB -0.984 41.085 42.059 0.017 0.000 0.892 152 L HN 0.178 nan 8.230 nan 0.000 0.431 153 D N -0.637 119.812 120.400 0.081 0.000 2.123 153 D HA -0.159 4.480 4.640 -0.000 0.000 0.196 153 D C 2.250 178.589 176.300 0.065 0.000 0.992 153 D CA 1.657 55.721 54.000 0.106 0.000 0.833 153 D CB -0.229 40.673 40.800 0.169 0.000 0.954 153 D HN 0.404 nan 8.370 nan 0.000 0.455 154 S N 0.785 116.509 115.700 0.040 0.000 2.368 154 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 154 S C 2.156 176.762 174.600 0.010 0.000 1.030 154 S CA 1.155 59.356 58.200 0.002 0.000 0.999 154 S CB -0.310 62.910 63.200 0.033 0.000 0.844 154 S HN 0.387 nan 8.310 nan 0.000 0.459 155 A N 2.161 124.999 122.820 0.030 0.000 1.877 155 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 155 A C 2.130 179.753 177.584 0.065 0.000 1.186 155 A CA 1.892 53.950 52.037 0.035 0.000 0.620 155 A CB -0.565 18.450 19.000 0.025 0.000 0.822 155 A HN 0.351 nan 8.150 nan 0.000 0.443 156 R N -0.246 120.292 120.500 0.063 0.000 2.081 156 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 156 R C 1.889 178.278 176.300 0.148 0.000 1.131 156 R CA 1.768 57.925 56.100 0.095 0.000 0.960 156 R CB -1.061 29.283 30.300 0.074 0.000 0.856 156 R HN 0.439 nan 8.270 nan 0.000 0.436 157 L N 0.757 122.043 121.223 0.105 0.000 1.989 157 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 157 L C 2.144 179.066 176.870 0.087 0.000 1.071 157 L CA 1.901 56.800 54.840 0.099 0.000 0.749 157 L CB -0.424 41.641 42.059 0.010 0.000 0.890 157 L HN 0.144 nan 8.230 nan 0.000 0.431 158 R N -1.280 119.248 120.500 0.046 0.000 2.091 158 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 158 R C 2.316 178.641 176.300 0.041 0.000 1.136 158 R CA 1.930 58.032 56.100 0.004 0.000 0.959 158 R CB -0.965 29.312 30.300 -0.038 0.000 0.856 158 R HN 0.418 nan 8.270 nan 0.000 0.437 159 F N 1.632 121.559 119.950 -0.038 0.000 2.171 159 F HA -0.128 4.399 4.527 0.000 0.000 0.300 159 F C 1.919 177.706 175.800 -0.021 0.000 1.090 159 F CA 1.324 59.304 58.000 -0.032 0.000 1.293 159 F CB -0.088 38.902 39.000 -0.016 0.000 1.013 159 F HN -0.097 nan 8.300 nan 0.000 0.486 160 L N -0.348 120.958 121.223 0.139 0.000 2.093 160 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 160 L C 2.388 179.222 176.870 -0.060 0.000 1.085 160 L CA 1.125 55.994 54.840 0.049 0.000 0.755 160 L CB -0.540 41.609 42.059 0.149 0.000 0.904 160 L HN 0.186 nan 8.230 nan 0.000 0.435 161 I N -0.180 120.360 120.570 -0.050 0.000 2.202 161 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 161 I C 2.798 178.785 176.117 -0.216 0.000 1.091 161 I CA 1.165 62.402 61.300 -0.105 0.000 1.368 161 I CB -0.426 37.531 38.000 -0.071 0.000 1.058 161 I HN 0.161 nan 8.210 nan 0.000 0.410 162 A N 0.152 122.817 122.820 -0.259 0.000 1.917 162 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 162 A C 2.277 179.667 177.584 -0.323 0.000 1.182 162 A CA 1.692 53.538 52.037 -0.318 0.000 0.633 162 A CB -0.584 18.223 19.000 -0.321 0.000 0.819 162 A HN 0.492 nan 8.150 nan 0.000 0.448 163 Q N -1.221 118.358 119.800 -0.368 0.000 2.123 163 Q HA -0.187 4.153 4.340 -0.000 0.000 0.199 163 Q C 2.309 178.242 176.000 -0.112 0.000 0.966 163 Q CA 1.263 56.902 55.803 -0.274 0.000 0.845 163 Q CB -0.312 28.242 28.738 -0.308 0.000 0.907 163 Q HN 0.763 nan 8.270 nan 0.000 0.439 164 Q N 0.663 120.404 119.800 -0.099 0.000 2.030 164 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 164 Q C 2.070 178.076 176.000 0.010 0.000 0.986 164 Q CA 2.335 58.131 55.803 -0.012 0.000 0.843 164 Q CB -0.183 28.539 28.738 -0.027 0.000 0.904 164 Q HN 0.530 nan 8.270 nan 0.000 0.420 165 T N -3.650 110.810 114.554 -0.157 0.000 2.985 165 T HA 0.147 4.497 4.350 -0.000 0.000 0.266 165 T C 1.292 175.677 174.700 -0.524 0.000 1.076 165 T CA 1.141 63.071 62.100 -0.283 0.000 1.135 165 T CB -0.125 68.450 68.868 -0.488 0.000 0.890 165 T HN 0.522 nan 8.240 nan 0.000 0.480 166 G N 0.548 109.137 108.800 -0.351 0.000 2.149 166 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.235 166 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.235 166 G C -0.073 174.719 174.900 -0.180 0.000 1.018 166 G CA -0.034 44.920 45.100 -0.243 0.000 0.728 166 G HN 0.738 nan 8.290 nan 0.000 0.508 167 V N 0.573 120.350 119.914 -0.228 0.000 2.732 167 V HA 0.475 4.595 4.120 -0.000 0.000 0.310 167 V C 0.833 176.813 176.094 -0.190 0.000 1.053 167 V CA -1.241 60.939 62.300 -0.200 0.000 0.957 167 V CB 1.846 33.479 31.823 -0.316 0.000 1.018 167 V HN 0.414 nan 8.190 nan 0.000 0.452 168 N N 1.685 120.303 118.700 -0.136 0.000 2.492 168 N HA 0.001 4.741 4.740 -0.000 0.000 0.262 168 N C 1.020 176.443 175.510 -0.145 0.000 1.202 168 N CA 0.247 53.230 53.050 -0.111 0.000 0.926 168 N CB 1.756 40.206 38.487 -0.062 0.000 1.078 168 N HN 0.546 nan 8.380 nan 0.000 0.454 169 V N 4.567 124.411 119.914 -0.117 0.000 2.546 169 V HA -0.232 3.888 4.120 -0.000 0.000 0.254 169 V C 1.715 177.740 176.094 -0.116 0.000 1.076 169 V CA 1.920 64.158 62.300 -0.103 0.000 1.087 169 V CB -0.229 31.609 31.823 0.025 0.000 0.674 169 V HN 0.668 nan 8.190 nan 0.000 0.470 170 K N 0.301 120.655 120.400 -0.077 0.000 2.439 170 K HA -0.025 4.295 4.320 -0.000 0.000 0.197 170 K C 1.421 177.933 176.600 -0.146 0.000 1.041 170 K CA 1.475 57.729 56.287 -0.056 0.000 0.970 170 K CB -0.237 32.264 32.500 0.002 0.000 0.773 170 K HN 0.611 nan 8.250 nan 0.000 0.479 171 N N -0.268 118.294 118.700 -0.230 0.000 2.280 171 N HA 0.037 4.777 4.740 -0.000 0.000 0.192 171 N C -1.046 174.100 175.510 -0.607 0.000 1.109 171 N CA -0.144 52.720 53.050 -0.310 0.000 0.855 171 N CB 0.904 39.303 38.487 -0.147 0.000 0.974 171 N HN -0.152 nan 8.380 nan 0.000 0.482 172 V N 2.126 121.662 119.914 -0.631 0.000 2.370 172 V HA 0.199 4.319 4.120 -0.000 0.000 0.279 172 V C -0.572 175.120 176.094 -0.669 0.000 1.029 172 V CA -0.584 61.386 62.300 -0.549 0.000 0.870 172 V CB 0.726 32.350 31.823 -0.331 0.000 0.984 172 V HN 0.274 nan 8.190 nan 0.000 0.451 173 H N 3.862 122.849 119.070 -0.139 0.000 2.646 173 H HA 0.839 5.395 4.556 -0.000 0.000 0.328 173 H C -0.138 175.060 175.328 -0.216 0.000 0.998 173 H CA -0.321 55.608 56.048 -0.197 0.000 1.225 173 H CB 2.024 31.692 29.762 -0.156 0.000 1.457 173 H HN 0.806 nan 8.280 nan 0.000 0.505 174 A N 3.227 125.902 122.820 -0.241 0.000 2.577 174 A HA 0.541 4.861 4.320 -0.000 0.000 0.297 174 A C -2.084 175.274 177.584 -0.377 0.000 1.060 174 A CA -0.693 51.206 52.037 -0.229 0.000 0.697 174 A CB 1.295 20.230 19.000 -0.108 0.000 1.281 174 A HN 0.443 nan 8.150 nan 0.000 0.402 175 Y N 0.511 120.762 120.300 -0.081 0.000 2.468 175 Y HA 0.702 5.252 4.550 -0.000 0.000 0.342 175 Y C 0.165 175.947 175.900 -0.196 0.000 1.021 175 Y CA -0.916 57.124 58.100 -0.100 0.000 1.079 175 Y CB 1.942 40.369 38.460 -0.056 0.000 1.226 175 Y HN 0.565 nan 8.280 nan 0.000 0.460 176 I N 2.653 123.216 120.570 -0.011 0.000 2.362 176 I HA 0.643 4.813 4.170 -0.000 0.000 0.289 176 I C -0.079 176.005 176.117 -0.054 0.000 0.994 176 I CA -0.509 60.706 61.300 -0.141 0.000 1.158 176 I CB 1.139 39.040 38.000 -0.165 0.000 1.315 176 I HN 0.730 nan 8.210 nan 0.000 0.451 177 A N 4.419 127.198 122.820 -0.069 0.000 2.352 177 A HA 0.989 5.309 4.320 -0.000 0.000 0.299 177 A C 0.382 177.941 177.584 -0.041 0.000 1.160 177 A CA 0.044 52.041 52.037 -0.067 0.000 0.933 177 A CB 0.808 19.763 19.000 -0.075 0.000 1.387 177 A HN 1.018 nan 8.150 nan 0.000 0.487 178 G N -0.792 107.975 108.800 -0.055 0.000 2.527 178 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.227 178 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.227 178 G C -0.086 174.820 174.900 0.010 0.000 1.291 178 G CA 0.189 45.278 45.100 -0.018 0.000 0.904 178 G HN 1.047 nan 8.290 nan 0.000 0.577 179 E N 0.489 120.706 120.200 0.029 0.000 2.289 179 E HA 0.255 4.604 4.350 -0.000 0.000 0.278 179 E C 0.565 177.216 176.600 0.085 0.000 1.032 179 E CA -0.457 55.972 56.400 0.050 0.000 0.854 179 E CB 0.205 29.923 29.700 0.031 0.000 1.046 179 E HN 0.591 nan 8.360 nan 0.000 0.409 180 H N 3.609 122.684 119.070 0.009 0.000 3.004 180 H HA 0.228 4.783 4.556 -0.000 0.000 0.316 180 H C 0.234 175.581 175.328 0.032 0.000 1.014 180 H CA 1.165 57.225 56.048 0.021 0.000 1.454 180 H CB 0.311 30.078 29.762 0.009 0.000 1.472 180 H HN 0.799 nan 8.280 nan 0.000 0.571 181 G N 4.518 113.135 108.800 -0.304 0.000 2.265 181 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 181 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 181 G C 0.313 175.166 174.900 -0.079 0.000 1.299 181 G CA 0.017 44.971 45.100 -0.244 0.000 1.117 181 G HN 0.558 nan 8.290 nan 0.000 0.485 182 D N 0.220 120.592 120.400 -0.047 0.000 2.182 182 D HA -0.044 4.596 4.640 -0.000 0.000 0.201 182 D C 2.184 178.470 176.300 -0.023 0.000 0.986 182 D CA 1.751 55.723 54.000 -0.046 0.000 0.847 182 D CB -0.029 40.743 40.800 -0.046 0.000 0.942 182 D HN 0.222 nan 8.370 nan 0.000 0.467 183 S N 0.261 115.962 115.700 0.002 0.000 2.597 183 S HA 0.034 4.504 4.470 -0.000 0.000 0.224 183 S C 0.393 175.026 174.600 0.056 0.000 0.955 183 S CA -0.252 57.965 58.200 0.027 0.000 0.933 183 S CB 0.446 63.659 63.200 0.021 0.000 0.788 183 S HN 0.216 nan 8.310 nan 0.000 0.488 184 E N 1.722 121.972 120.200 0.084 0.000 2.502 184 E HA 0.020 4.370 4.350 -0.000 0.000 0.261 184 E C -0.836 175.833 176.600 0.116 0.000 0.974 184 E CA 0.237 56.711 56.400 0.123 0.000 0.936 184 E CB 0.520 30.378 29.700 0.264 0.000 0.926 184 E HN 0.022 nan 8.360 nan 0.000 0.459 185 V N 6.596 126.517 119.914 0.012 0.000 2.293 185 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 185 V C -2.258 173.706 176.094 -0.216 0.000 1.021 185 V CA -2.075 60.193 62.300 -0.053 0.000 0.815 185 V CB 0.887 32.702 31.823 -0.014 0.000 1.025 185 V HN 0.596 nan 8.190 nan 0.000 0.448 186 P HA 0.200 nan 4.420 nan 0.000 0.271 186 P C -0.063 176.877 177.300 -0.599 0.000 1.226 186 P CA -0.023 62.591 63.100 -0.811 0.000 0.765 186 P CB 0.552 31.255 31.700 -1.661 0.000 0.835 187 L N 3.572 124.595 121.223 -0.332 0.000 2.480 187 L HA 0.185 4.525 4.340 -0.000 0.000 0.243 187 L C 0.971 177.847 176.870 0.010 0.000 1.315 187 L CA -0.130 54.658 54.840 -0.088 0.000 1.231 187 L CB -0.695 41.380 42.059 0.028 0.000 1.444 187 L HN 0.526 nan 8.230 nan 0.000 0.409 188 W N -0.092 121.218 121.300 0.018 0.000 2.364 188 W HA -0.147 4.513 4.660 0.000 0.000 0.281 188 W C 2.085 178.619 176.519 0.024 0.000 1.219 188 W CA -0.064 57.288 57.345 0.011 0.000 1.220 188 W CB 0.247 29.712 29.460 0.009 0.000 1.127 188 W HN 0.417 nan 8.180 nan 0.000 0.556 189 E N -0.275 120.081 120.200 0.260 0.000 2.274 189 E HA -0.110 4.239 4.350 -0.000 0.000 0.194 189 E C 1.928 178.610 176.600 0.137 0.000 0.996 189 E CA 1.451 57.950 56.400 0.166 0.000 0.840 189 E CB -0.324 29.446 29.700 0.116 0.000 0.772 189 E HN 0.294 nan 8.360 nan 0.000 0.491 190 S N -1.056 114.730 115.700 0.143 0.000 2.578 190 S HA 0.460 4.930 4.470 -0.000 0.000 0.231 190 S C 0.744 175.423 174.600 0.132 0.000 0.994 190 S CA -0.185 58.092 58.200 0.128 0.000 0.956 190 S CB 0.509 63.787 63.200 0.130 0.000 0.870 190 S HN 0.134 nan 8.310 nan 0.000 0.494 191 A N 2.216 125.129 122.820 0.154 0.000 2.407 191 A HA 0.623 4.942 4.320 -0.000 0.000 0.248 191 A C 0.582 178.236 177.584 0.116 0.000 1.082 191 A CA 0.102 52.222 52.037 0.138 0.000 0.785 191 A CB 0.139 19.279 19.000 0.234 0.000 1.020 191 A HN 0.727 nan 8.150 nan 0.000 0.489 192 T N -1.227 113.380 114.554 0.089 0.000 2.883 192 T HA 0.678 5.028 4.350 -0.000 0.000 0.301 192 T C -0.746 173.946 174.700 -0.014 0.000 1.158 192 T CA -0.484 61.663 62.100 0.079 0.000 1.007 192 T CB 1.011 69.955 68.868 0.127 0.000 1.186 192 T HN 0.457 nan 8.240 nan 0.000 0.499 193 I N 1.659 122.200 120.570 -0.049 0.000 2.466 193 I HA 0.538 4.708 4.170 -0.000 0.000 0.279 193 I C 1.043 177.134 176.117 -0.043 0.000 1.033 193 I CA -0.575 60.586 61.300 -0.231 0.000 1.123 193 I CB 1.190 38.786 38.000 -0.672 0.000 1.237 193 I HN 1.212 nan 8.210 nan 0.000 0.460 194 G N 4.204 112.991 108.800 -0.021 0.000 2.323 194 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.292 194 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.292 194 G C 1.003 175.980 174.900 0.128 0.000 1.040 194 G CA 0.607 45.752 45.100 0.074 0.000 0.942 194 G HN 1.433 nan 8.290 nan 0.000 0.506 195 G N -3.212 105.670 108.800 0.136 0.000 2.199 195 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.254 195 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.254 195 G C 0.444 175.418 174.900 0.124 0.000 0.982 195 G CA 0.502 45.673 45.100 0.118 0.000 0.632 195 G HN 1.690 nan 8.290 nan 0.000 0.529 196 V N 2.469 122.482 119.914 0.164 0.000 2.383 196 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 196 V C -1.683 174.515 176.094 0.174 0.000 1.036 196 V CA -1.668 60.746 62.300 0.191 0.000 0.889 196 V CB 1.503 33.533 31.823 0.346 0.000 0.985 196 V HN 0.085 nan 8.190 nan 0.000 0.459 197 P HA 0.027 nan 4.420 nan 0.000 0.260 197 P C 0.928 178.309 177.300 0.136 0.000 1.172 197 P CA 0.392 63.562 63.100 0.116 0.000 0.760 197 P CB 0.424 32.178 31.700 0.091 0.000 0.773 198 M N 2.891 122.557 119.600 0.111 0.000 2.195 198 M HA -0.241 4.239 4.480 -0.000 0.000 0.260 198 M C 1.679 178.030 176.300 0.085 0.000 1.066 198 M CA 1.946 57.297 55.300 0.086 0.000 1.089 198 M CB -0.226 32.411 32.600 0.062 0.000 1.377 198 M HN 0.260 nan 8.290 nan 0.000 0.411 199 S N -0.007 115.731 115.700 0.062 0.000 2.423 199 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 199 S C 1.010 175.643 174.600 0.054 0.000 1.014 199 S CA 1.080 59.299 58.200 0.031 0.000 0.965 199 S CB -0.190 63.025 63.200 0.024 0.000 0.785 199 S HN 0.518 nan 8.310 nan 0.000 0.495 200 D N -0.499 119.954 120.400 0.088 0.000 2.369 200 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 200 D C -0.017 176.333 176.300 0.083 0.000 1.077 200 D CA -0.199 53.840 54.000 0.065 0.000 0.842 200 D CB 0.007 40.842 40.800 0.057 0.000 0.947 200 D HN 0.463 nan 8.370 nan 0.000 0.509 201 W N 2.429 123.710 121.300 -0.033 0.000 2.322 201 W HA 0.036 4.696 4.660 0.000 0.000 0.328 201 W C -0.661 175.836 176.519 -0.037 0.000 1.395 201 W CA 0.502 57.825 57.345 -0.038 0.000 1.267 201 W CB 0.573 30.003 29.460 -0.050 0.000 1.259 201 W HN -0.240 nan 8.180 nan 0.000 0.560 202 T N 9.197 123.276 114.554 -0.790 0.000 2.749 202 T HA 0.215 4.565 4.350 -0.000 0.000 0.287 202 T C -2.192 171.950 174.700 -0.930 0.000 0.970 202 T CA -1.106 60.611 62.100 -0.639 0.000 0.980 202 T CB 1.212 69.791 68.868 -0.482 0.000 0.924 202 T HN 0.221 nan 8.240 nan 0.000 0.456 203 P HA 0.180 nan 4.420 nan 0.000 0.268 203 P C -0.219 177.026 177.300 -0.092 0.000 1.204 203 P CA -0.337 62.703 63.100 -0.100 0.000 0.768 203 P CB 0.451 32.192 31.700 0.069 0.000 0.842 204 L N 4.685 125.932 121.223 0.039 0.000 2.472 204 L HA 0.295 4.635 4.340 -0.000 0.000 0.260 204 L C -1.878 175.125 176.870 0.221 0.000 1.209 204 L CA -2.209 52.682 54.840 0.086 0.000 0.817 204 L CB -0.755 41.372 42.059 0.112 0.000 1.106 204 L HN 0.190 nan 8.230 nan 0.000 0.479 205 P HA 0.012 nan 4.420 nan 0.000 0.261 205 P C 0.639 177.991 177.300 0.088 0.000 1.183 205 P CA 1.057 64.215 63.100 0.097 0.000 0.761 205 P CB 0.517 32.251 31.700 0.057 0.000 0.785 206 G N 1.404 110.197 108.800 -0.010 0.000 2.157 206 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 206 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 206 G C 0.063 174.785 174.900 -0.296 0.000 0.979 206 G CA -0.377 44.631 45.100 -0.153 0.000 0.650 206 G HN 0.661 nan 8.290 nan 0.000 0.529 207 H N 0.667 119.752 119.070 0.026 0.000 2.529 207 H HA 0.398 4.954 4.556 -0.000 0.000 0.348 207 H C -0.635 174.715 175.328 0.036 0.000 1.152 207 H CA -0.681 55.391 56.048 0.040 0.000 1.202 207 H CB 1.526 31.337 29.762 0.082 0.000 1.562 207 H HN 0.213 nan 8.280 nan 0.000 0.515 208 D N 3.011 123.497 120.400 0.143 0.000 2.313 208 D HA 0.159 4.799 4.640 -0.000 0.000 0.247 208 D C -2.100 174.266 176.300 0.109 0.000 1.094 208 D CA -1.375 52.678 54.000 0.089 0.000 0.925 208 D CB 0.945 41.778 40.800 0.054 0.000 1.188 208 D HN 0.219 nan 8.370 nan 0.000 0.430 209 P HA 0.011 nan 4.420 nan 0.000 0.267 209 P C -0.097 177.243 177.300 0.065 0.000 1.200 209 P CA -0.379 62.764 63.100 0.071 0.000 0.772 209 P CB 0.460 32.179 31.700 0.031 0.000 0.855 210 L N 3.028 124.305 121.223 0.090 0.000 2.475 210 L HA 0.306 4.646 4.340 -0.000 0.000 0.253 210 L C -0.079 176.771 176.870 -0.033 0.000 1.137 210 L CA -0.314 54.543 54.840 0.028 0.000 1.058 210 L CB -0.916 41.167 42.059 0.041 0.000 1.382 210 L HN 0.136 nan 8.230 nan 0.000 0.416 211 D N 1.656 122.025 120.400 -0.052 0.000 2.368 211 D HA 0.175 4.815 4.640 -0.000 0.000 0.240 211 D C 1.133 177.345 176.300 -0.147 0.000 1.169 211 D CA 0.709 54.664 54.000 -0.075 0.000 0.906 211 D CB 1.886 42.659 40.800 -0.046 0.000 1.187 211 D HN 0.549 nan 8.370 nan 0.000 0.435 212 A N 2.152 124.891 122.820 -0.136 0.000 1.933 212 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 212 A C 1.539 179.042 177.584 -0.135 0.000 1.175 212 A CA 1.436 53.365 52.037 -0.179 0.000 0.628 212 A CB -0.147 18.784 19.000 -0.115 0.000 0.814 212 A HN 0.552 nan 8.150 nan 0.000 0.444 213 D N -0.631 119.723 120.400 -0.076 0.000 2.194 213 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 213 D C 1.880 178.160 176.300 -0.033 0.000 0.964 213 D CA 1.212 55.191 54.000 -0.036 0.000 0.846 213 D CB -0.118 40.672 40.800 -0.017 0.000 0.962 213 D HN 0.293 nan 8.370 nan 0.000 0.490 214 K N 1.874 122.241 120.400 -0.056 0.000 2.001 214 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 214 K C 2.046 178.613 176.600 -0.055 0.000 1.048 214 K CA 1.088 57.350 56.287 -0.040 0.000 0.932 214 K CB -0.213 32.262 32.500 -0.042 0.000 0.715 214 K HN -0.038 nan 8.250 nan 0.000 0.437 215 R N 0.438 120.831 120.500 -0.179 0.000 2.094 215 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 215 R C 2.132 178.460 176.300 0.046 0.000 1.137 215 R CA 1.659 57.583 56.100 -0.295 0.000 0.943 215 R CB -0.404 29.251 30.300 -1.075 0.000 0.850 215 R HN 0.237 nan 8.270 nan 0.000 0.433 216 E N 0.629 120.856 120.200 0.046 0.000 2.110 216 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 216 E C 1.822 178.529 176.600 0.179 0.000 0.988 216 E CA 1.185 57.715 56.400 0.217 0.000 0.804 216 E CB -0.168 29.623 29.700 0.151 0.000 0.745 216 E HN 0.475 nan 8.360 nan 0.000 0.458 217 E N 0.873 121.132 120.200 0.098 0.000 2.058 217 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 217 E C 2.155 178.824 176.600 0.115 0.000 0.997 217 E CA 1.283 57.731 56.400 0.081 0.000 0.801 217 E CB -0.281 29.448 29.700 0.048 0.000 0.746 217 E HN 0.218 nan 8.360 nan 0.000 0.450 218 I N 0.455 121.112 120.570 0.145 0.000 2.226 218 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 218 I C 2.700 178.973 176.117 0.261 0.000 1.100 218 I CA 1.647 63.054 61.300 0.179 0.000 1.374 218 I CB -0.469 37.634 38.000 0.172 0.000 1.057 218 I HN 0.369 nan 8.210 nan 0.000 0.413 219 H N 0.126 119.323 119.070 0.212 0.000 2.389 219 H HA -0.207 4.348 4.556 -0.000 0.000 0.299 219 H C 2.260 177.652 175.328 0.108 0.000 1.081 219 H CA 1.106 57.258 56.048 0.174 0.000 1.345 219 H CB 0.361 30.251 29.762 0.213 0.000 1.393 219 H HN 0.209 nan 8.280 nan 0.000 0.520 220 Q N 1.238 121.068 119.800 0.050 0.000 2.170 220 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 220 Q C 2.128 178.118 176.000 -0.016 0.000 0.976 220 Q CA 1.766 57.542 55.803 -0.044 0.000 0.858 220 Q CB -0.155 28.585 28.738 0.004 0.000 0.907 220 Q HN 0.593 nan 8.270 nan 0.000 0.433 221 E N -1.287 118.942 120.200 0.049 0.000 2.072 221 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 221 E C 1.782 178.422 176.600 0.066 0.000 0.985 221 E CA 1.243 57.679 56.400 0.061 0.000 0.801 221 E CB 0.141 29.891 29.700 0.084 0.000 0.750 221 E HN 0.254 nan 8.360 nan 0.000 0.452 222 V N 1.128 121.100 119.914 0.097 0.000 2.295 222 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 222 V C 2.279 178.407 176.094 0.057 0.000 1.049 222 V CA 1.993 64.362 62.300 0.115 0.000 1.024 222 V CB -0.401 31.561 31.823 0.232 0.000 0.648 222 V HN 0.195 nan 8.190 nan 0.000 0.447 223 K N 0.271 120.641 120.400 -0.050 0.000 2.032 223 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 223 K C 1.969 178.571 176.600 0.004 0.000 1.048 223 K CA 2.132 58.367 56.287 -0.088 0.000 0.927 223 K CB -0.347 32.006 32.500 -0.244 0.000 0.712 223 K HN 0.593 nan 8.250 nan 0.000 0.441 224 N N 0.014 118.714 118.700 0.001 0.000 2.058 224 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 224 N C 1.887 177.456 175.510 0.099 0.000 1.037 224 N CA 0.991 54.065 53.050 0.041 0.000 0.848 224 N CB -0.184 38.309 38.487 0.010 0.000 1.021 224 N HN 0.186 nan 8.380 nan 0.000 0.422 225 A N 1.298 124.162 122.820 0.074 0.000 1.883 225 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 225 A C 2.332 179.962 177.584 0.075 0.000 1.186 225 A CA 1.822 53.903 52.037 0.073 0.000 0.624 225 A CB -0.947 18.092 19.000 0.064 0.000 0.822 225 A HN 0.373 nan 8.150 nan 0.000 0.444 226 A N -1.849 121.018 122.820 0.079 0.000 1.972 226 A HA -0.090 4.229 4.320 -0.000 0.000 0.219 226 A C 2.101 179.713 177.584 0.046 0.000 1.169 226 A CA 1.645 53.722 52.037 0.068 0.000 0.635 226 A CB -0.715 18.333 19.000 0.081 0.000 0.810 226 A HN 0.731 nan 8.150 nan 0.000 0.446 227 Y N 0.886 121.169 120.300 -0.028 0.000 2.133 227 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 227 Y C 2.255 178.142 175.900 -0.020 0.000 1.134 227 Y CA 2.222 60.299 58.100 -0.038 0.000 1.133 227 Y CB -0.153 38.281 38.460 -0.043 0.000 0.987 227 Y HN 0.219 nan 8.280 nan 0.000 0.502 228 K N -0.023 120.446 120.400 0.114 0.000 2.160 228 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 228 K C 2.018 178.595 176.600 -0.039 0.000 1.047 228 K CA 1.941 58.256 56.287 0.047 0.000 0.930 228 K CB -0.382 32.165 32.500 0.079 0.000 0.720 228 K HN 0.428 nan 8.250 nan 0.000 0.450 229 I N 1.084 121.633 120.570 -0.035 0.000 2.206 229 I HA -0.227 3.943 4.170 -0.000 0.000 0.239 229 I C 2.353 178.418 176.117 -0.086 0.000 1.078 229 I CA 0.888 62.163 61.300 -0.042 0.000 1.367 229 I CB -0.190 37.804 38.000 -0.010 0.000 1.078 229 I HN 0.039 nan 8.210 nan 0.000 0.413 230 I N 1.079 121.582 120.570 -0.113 0.000 2.194 230 I HA -0.312 3.858 4.170 -0.000 0.000 0.246 230 I C 1.344 177.350 176.117 -0.185 0.000 1.093 230 I CA 1.581 62.800 61.300 -0.135 0.000 1.355 230 I CB -0.780 37.135 38.000 -0.143 0.000 1.046 230 I HN 0.389 nan 8.210 nan 0.000 0.413 231 N N 1.109 119.639 118.700 -0.283 0.000 2.383 231 N HA 0.074 4.814 4.740 -0.000 0.000 0.192 231 N C 0.692 176.114 175.510 -0.147 0.000 1.141 231 N CA 0.172 53.061 53.050 -0.268 0.000 0.851 231 N CB 0.399 38.593 38.487 -0.489 0.000 0.976 231 N HN 0.278 nan 8.380 nan 0.000 0.465 232 G N 0.140 108.874 108.800 -0.110 0.000 2.547 232 G HA2 0.113 4.073 3.960 -0.000 0.000 0.291 232 G HA3 0.113 4.073 3.960 -0.000 0.000 0.291 232 G C 0.823 175.689 174.900 -0.057 0.000 1.211 232 G CA -0.442 44.618 45.100 -0.066 0.000 0.950 232 G HN -0.037 nan 8.290 nan 0.000 0.504 233 K N 0.146 120.521 120.400 -0.042 0.000 2.520 233 K HA -0.073 4.247 4.320 -0.000 0.000 0.197 233 K C 1.592 178.163 176.600 -0.048 0.000 1.043 233 K CA 0.688 56.952 56.287 -0.038 0.000 0.944 233 K CB -0.335 32.148 32.500 -0.028 0.000 0.770 233 K HN 0.860 nan 8.250 nan 0.000 0.480 234 G N 1.417 110.183 108.800 -0.057 0.000 2.357 234 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.282 234 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.282 234 G C 0.837 175.689 174.900 -0.080 0.000 0.910 234 G CA 0.532 45.589 45.100 -0.072 0.000 1.267 234 G HN 0.414 nan 8.290 nan 0.000 0.476 235 A N 0.076 122.849 122.820 -0.078 0.000 1.898 235 A HA 0.473 4.793 4.320 -0.000 0.000 0.214 235 A C 1.744 179.247 177.584 -0.136 0.000 1.183 235 A CA 2.161 54.150 52.037 -0.081 0.000 0.622 235 A CB 0.076 19.045 19.000 -0.052 0.000 0.824 235 A HN 1.858 nan 8.150 nan 0.000 0.444 236 T N -4.058 110.381 114.554 -0.191 0.000 2.883 236 T HA 0.615 4.965 4.350 -0.000 0.000 0.296 236 T C -0.767 173.708 174.700 -0.375 0.000 1.117 236 T CA -0.689 61.170 62.100 -0.401 0.000 1.006 236 T CB 1.548 70.042 68.868 -0.623 0.000 1.191 236 T HN 0.138 nan 8.240 nan 0.000 0.508 237 N N -0.006 118.384 118.700 -0.517 0.000 2.620 237 N HA 0.257 4.997 4.740 -0.000 0.000 0.277 237 N C -0.384 175.023 175.510 -0.172 0.000 1.726 237 N CA -0.285 52.611 53.050 -0.256 0.000 0.840 237 N CB 0.437 38.831 38.487 -0.155 0.000 1.379 237 N HN 0.511 nan 8.380 nan 0.000 0.506 238 Y N 0.674 120.973 120.300 -0.001 0.000 2.128 238 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 238 Y C 2.437 178.327 175.900 -0.017 0.000 1.154 238 Y CA 1.482 59.581 58.100 -0.002 0.000 1.149 238 Y CB -0.529 37.930 38.460 -0.001 0.000 0.976 238 Y HN 0.353 nan 8.280 nan 0.000 0.505 239 A N -0.036 122.868 122.820 0.139 0.000 1.865 239 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 239 A C 2.274 179.876 177.584 0.030 0.000 1.191 239 A CA 1.926 53.999 52.037 0.060 0.000 0.623 239 A CB -1.137 17.888 19.000 0.042 0.000 0.826 239 A HN 0.380 nan 8.150 nan 0.000 0.444 240 I N 0.190 120.768 120.570 0.014 0.000 2.315 240 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 240 I C 2.323 178.435 176.117 -0.009 0.000 1.117 240 I CA 1.453 62.747 61.300 -0.010 0.000 1.404 240 I CB -0.816 37.168 38.000 -0.027 0.000 1.071 240 I HN 0.231 nan 8.210 nan 0.000 0.419 241 G N 0.405 109.210 108.800 0.008 0.000 2.418 241 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 241 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 241 G C 1.539 176.442 174.900 0.004 0.000 1.158 241 G CA 1.033 46.141 45.100 0.013 0.000 0.771 241 G HN 0.301 nan 8.290 nan 0.000 0.545 242 M N 1.065 120.674 119.600 0.015 0.000 2.067 242 M HA -0.059 4.421 4.480 -0.000 0.000 0.260 242 M C 2.840 179.132 176.300 -0.014 0.000 1.069 242 M CA 1.609 56.905 55.300 -0.007 0.000 1.117 242 M CB -1.390 31.205 32.600 -0.008 0.000 1.334 242 M HN 0.371 nan 8.290 nan 0.000 0.407 243 S N 0.598 116.292 115.700 -0.009 0.000 2.368 243 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 243 S C 2.050 176.643 174.600 -0.010 0.000 1.044 243 S CA 2.118 60.313 58.200 -0.008 0.000 1.062 243 S CB -0.827 62.365 63.200 -0.012 0.000 0.931 243 S HN 0.583 nan 8.310 nan 0.000 0.440 244 G N 0.639 109.426 108.800 -0.021 0.000 2.446 244 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 244 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 244 G C 1.537 176.419 174.900 -0.030 0.000 1.168 244 G CA 1.169 46.251 45.100 -0.030 0.000 0.771 244 G HN 0.502 nan 8.290 nan 0.000 0.551 245 V N 1.314 121.206 119.914 -0.037 0.000 2.343 245 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 245 V C 2.495 178.563 176.094 -0.044 0.000 1.051 245 V CA 2.322 64.591 62.300 -0.052 0.000 1.036 245 V CB -0.473 31.311 31.823 -0.065 0.000 0.654 245 V HN 0.474 nan 8.190 nan 0.000 0.451 246 D N 0.126 120.510 120.400 -0.025 0.000 2.133 246 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 246 D C 1.895 178.196 176.300 0.001 0.000 0.997 246 D CA 1.759 55.753 54.000 -0.010 0.000 0.840 246 D CB -0.164 40.637 40.800 0.001 0.000 0.947 246 D HN 0.468 nan 8.370 nan 0.000 0.452 247 I N -0.248 120.333 120.570 0.019 0.000 2.286 247 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 247 I C 2.319 178.466 176.117 0.051 0.000 1.104 247 I CA 0.457 61.794 61.300 0.062 0.000 1.397 247 I CB -0.113 37.970 38.000 0.139 0.000 1.072 247 I HN 0.058 nan 8.210 nan 0.000 0.417 248 I N 0.546 121.120 120.570 0.007 0.000 2.208 248 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 248 I C 2.668 178.734 176.117 -0.085 0.000 1.097 248 I CA 1.485 62.767 61.300 -0.030 0.000 1.363 248 I CB -0.360 37.600 38.000 -0.067 0.000 1.051 248 I HN 0.292 nan 8.210 nan 0.000 0.413 249 E N 1.146 121.279 120.200 -0.112 0.000 2.072 249 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 249 E C 2.300 178.834 176.600 -0.110 0.000 0.985 249 E CA 1.328 57.608 56.400 -0.200 0.000 0.801 249 E CB -0.010 29.607 29.700 -0.138 0.000 0.750 249 E HN 0.489 nan 8.360 nan 0.000 0.452 250 A N 0.607 123.406 122.820 -0.034 0.000 1.940 250 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 250 A C 2.386 179.964 177.584 -0.010 0.000 1.176 250 A CA 1.578 53.612 52.037 -0.005 0.000 0.631 250 A CB -0.501 18.494 19.000 -0.009 0.000 0.814 250 A HN 0.215 nan 8.150 nan 0.000 0.446 251 V N -0.293 119.611 119.914 -0.017 0.000 2.331 251 V HA -0.133 3.987 4.120 -0.000 0.000 0.242 251 V C 2.492 178.579 176.094 -0.011 0.000 1.034 251 V CA 1.544 63.840 62.300 -0.005 0.000 1.027 251 V CB -0.645 31.203 31.823 0.042 0.000 0.667 251 V HN 0.549 nan 8.190 nan 0.000 0.457 252 L N -0.470 120.717 121.223 -0.059 0.000 2.131 252 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 252 L C 2.138 179.018 176.870 0.017 0.000 1.092 252 L CA 1.693 56.493 54.840 -0.066 0.000 0.759 252 L CB -0.638 41.335 42.059 -0.144 0.000 0.903 252 L HN 0.491 nan 8.230 nan 0.000 0.435 253 H N -1.319 117.749 119.070 -0.004 0.000 2.533 253 H HA -0.031 4.525 4.556 -0.000 0.000 0.271 253 H C 0.035 175.359 175.328 -0.006 0.000 1.000 253 H CA -0.370 55.675 56.048 -0.005 0.000 1.149 253 H CB 0.265 30.024 29.762 -0.005 0.000 1.375 253 H HN 0.145 nan 8.280 nan 0.000 0.582 254 D N 0.973 121.432 120.400 0.100 0.000 2.689 254 D HA -0.171 4.469 4.640 -0.000 0.000 0.237 254 D C 1.502 177.827 176.300 0.042 0.000 1.148 254 D CA 1.079 55.108 54.000 0.049 0.000 0.656 254 D CB -1.042 39.784 40.800 0.043 0.000 1.050 254 D HN 0.595 nan 8.370 nan 0.000 0.426 255 T N -2.715 111.866 114.554 0.046 0.000 3.023 255 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 255 T C 1.115 175.822 174.700 0.012 0.000 1.093 255 T CA 1.067 63.188 62.100 0.035 0.000 1.129 255 T CB -0.303 68.596 68.868 0.051 0.000 0.899 255 T HN 0.481 nan 8.240 nan 0.000 0.491 256 N N 0.383 119.081 118.700 -0.004 0.000 2.747 256 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 256 N C -0.259 175.244 175.510 -0.012 0.000 1.107 256 N CA 0.256 53.297 53.050 -0.015 0.000 0.707 256 N CB -1.229 37.252 38.487 -0.010 0.000 1.054 256 N HN 0.549 nan 8.380 nan 0.000 0.555 257 R N 0.309 120.804 120.500 -0.009 0.000 2.528 257 R HA 0.552 4.892 4.340 -0.000 0.000 0.271 257 R C 0.129 176.418 176.300 -0.017 0.000 1.056 257 R CA -0.304 55.797 56.100 0.002 0.000 1.117 257 R CB 0.952 31.261 30.300 0.015 0.000 1.085 257 R HN 0.156 nan 8.270 nan 0.000 0.530 258 I N 3.747 124.322 120.570 0.008 0.000 2.355 258 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 258 I C -0.565 175.577 176.117 0.041 0.000 0.999 258 I CA -0.278 61.011 61.300 -0.018 0.000 1.163 258 I CB 0.882 38.878 38.000 -0.007 0.000 1.316 258 I HN 0.271 nan 8.210 nan 0.000 0.454 259 L N 7.627 128.831 121.223 -0.032 0.000 2.333 259 L HA 0.594 4.934 4.340 -0.000 0.000 0.263 259 L C -2.577 174.243 176.870 -0.083 0.000 1.014 259 L CA -2.103 52.761 54.840 0.039 0.000 0.820 259 L CB 2.524 44.600 42.059 0.029 0.000 1.352 259 L HN 0.286 nan 8.230 nan 0.000 0.421 260 P HA 0.251 nan 4.420 nan 0.000 0.280 260 P C -0.893 176.382 177.300 -0.043 0.000 1.300 260 P CA -0.093 62.959 63.100 -0.079 0.000 0.785 260 P CB 1.312 33.042 31.700 0.050 0.000 0.874 261 V N 2.523 122.393 119.914 -0.072 0.000 3.078 261 V HA 0.447 4.567 4.120 -0.000 0.000 0.311 261 V C -0.172 175.920 176.094 -0.003 0.000 1.138 261 V CA -0.756 61.547 62.300 0.005 0.000 1.007 261 V CB 2.614 34.436 31.823 -0.001 0.000 1.045 261 V HN 0.431 nan 8.190 nan 0.000 0.432 262 S N 2.271 118.013 115.700 0.070 0.000 2.452 262 S HA 0.727 5.197 4.470 -0.000 0.000 0.284 262 S C -0.313 174.342 174.600 0.092 0.000 1.171 262 S CA 0.106 58.332 58.200 0.044 0.000 1.064 262 S CB 0.314 63.533 63.200 0.031 0.000 0.967 262 S HN 1.157 nan 8.310 nan 0.000 0.484 263 S N 4.230 119.949 115.700 0.032 0.000 2.625 263 S HA 0.591 5.061 4.470 -0.000 0.000 0.271 263 S C -0.632 173.984 174.600 0.027 0.000 1.161 263 S CA -1.018 57.213 58.200 0.052 0.000 0.820 263 S CB 0.835 64.056 63.200 0.036 0.000 1.137 263 S HN 0.664 nan 8.310 nan 0.000 0.470 264 M N 2.134 121.757 119.600 0.038 0.000 2.364 264 M HA 0.362 4.842 4.480 -0.000 0.000 0.342 264 M C -1.243 175.077 176.300 0.033 0.000 1.601 264 M CA -0.498 54.829 55.300 0.046 0.000 1.156 264 M CB -0.695 31.923 32.600 0.031 0.000 1.912 264 M HN 0.652 nan 8.290 nan 0.000 0.460 265 L N 5.972 127.221 121.223 0.043 0.000 2.397 265 L HA 0.343 4.683 4.340 -0.000 0.000 0.271 265 L C -0.173 176.746 176.870 0.080 0.000 1.148 265 L CA 0.552 55.426 54.840 0.057 0.000 0.825 265 L CB 0.649 42.750 42.059 0.071 0.000 1.117 265 L HN 0.617 nan 8.230 nan 0.000 0.456 266 K N 2.271 122.725 120.400 0.091 0.000 2.690 266 K HA 0.197 4.517 4.320 -0.000 0.000 0.243 266 K C -0.878 175.771 176.600 0.082 0.000 0.982 266 K CA -0.476 55.853 56.287 0.071 0.000 0.955 266 K CB 0.566 33.094 32.500 0.046 0.000 1.185 266 K HN 0.537 nan 8.250 nan 0.000 0.467 267 D N 2.968 123.417 120.400 0.081 0.000 2.735 267 D HA -0.269 4.371 4.640 -0.000 0.000 0.235 267 D C -1.231 175.110 176.300 0.069 0.000 1.175 267 D CA 0.590 54.624 54.000 0.058 0.000 0.683 267 D CB -0.855 39.949 40.800 0.008 0.000 1.008 267 D HN 0.422 nan 8.370 nan 0.000 0.416 268 F N 3.127 123.082 119.950 0.008 0.000 2.462 268 F HA 0.285 4.812 4.527 0.000 0.000 0.354 268 F C 0.715 176.580 175.800 0.110 0.000 1.192 268 F CA -0.403 57.611 58.000 0.024 0.000 1.173 268 F CB -0.204 38.831 39.000 0.058 0.000 1.402 268 F HN 0.269 nan 8.300 nan 0.000 0.595 269 H N 3.565 122.396 119.070 -0.398 0.000 2.770 269 H HA -0.186 4.370 4.556 -0.000 0.000 0.309 269 H C 1.477 176.730 175.328 -0.125 0.000 1.206 269 H CA 0.876 56.723 56.048 -0.334 0.000 1.147 269 H CB -1.245 28.209 29.762 -0.513 0.000 1.422 269 H HN 1.105 nan 8.280 nan 0.000 0.420 270 G N -0.362 108.441 108.800 0.005 0.000 2.179 270 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 270 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 270 G C 0.411 175.358 174.900 0.078 0.000 0.977 270 G CA 0.287 45.410 45.100 0.037 0.000 0.641 270 G HN 0.504 nan 8.290 nan 0.000 0.533 271 I N 1.551 122.203 120.570 0.136 0.000 2.395 271 I HA 0.548 4.718 4.170 -0.000 0.000 0.289 271 I C 0.409 176.614 176.117 0.147 0.000 1.023 271 I CA -0.106 61.291 61.300 0.161 0.000 1.350 271 I CB 1.577 39.725 38.000 0.246 0.000 1.409 271 I HN 0.092 nan 8.210 nan 0.000 0.507 272 S N 3.094 118.859 115.700 0.108 0.000 2.618 272 S HA 0.280 4.750 4.470 -0.000 0.000 0.277 272 S C -0.859 173.797 174.600 0.093 0.000 1.138 272 S CA -0.614 57.642 58.200 0.095 0.000 0.844 272 S CB 1.615 64.858 63.200 0.073 0.000 1.127 272 S HN 0.767 nan 8.310 nan 0.000 0.474 273 D N 0.488 120.946 120.400 0.097 0.000 2.686 273 D HA -0.184 4.456 4.640 -0.000 0.000 0.235 273 D C -0.637 175.774 176.300 0.185 0.000 1.160 273 D CA 0.964 55.041 54.000 0.128 0.000 0.645 273 D CB -0.983 39.889 40.800 0.119 0.000 1.039 273 D HN 0.298 nan 8.370 nan 0.000 0.423 274 I N -0.716 119.950 120.570 0.160 0.000 3.004 274 I HA 0.298 4.468 4.170 -0.000 0.000 0.305 274 I C -1.181 175.016 176.117 0.133 0.000 1.312 274 I CA -0.861 60.522 61.300 0.138 0.000 0.992 274 I CB 2.168 40.178 38.000 0.017 0.000 1.282 274 I HN 0.101 nan 8.210 nan 0.000 0.449 275 C N 6.411 125.789 119.300 0.130 0.000 2.295 275 C HA 0.847 5.307 4.460 -0.000 0.000 0.331 275 C C -0.030 174.973 174.990 0.022 0.000 1.280 275 C CA -0.481 58.584 59.018 0.078 0.000 1.746 275 C CB -0.040 27.764 27.740 0.107 0.000 2.328 275 C HN 0.669 nan 8.230 nan 0.000 0.521 276 M N 1.290 120.880 119.600 -0.016 0.000 2.644 276 M HA 0.286 4.766 4.480 -0.000 0.000 0.273 276 M C -0.568 175.679 176.300 -0.088 0.000 1.253 276 M CA -0.212 55.062 55.300 -0.044 0.000 0.852 276 M CB 2.264 34.828 32.600 -0.060 0.000 1.708 276 M HN 0.510 nan 8.290 nan 0.000 0.471 277 S N 1.540 117.190 115.700 -0.084 0.000 2.523 277 S HA 0.614 5.084 4.470 -0.000 0.000 0.275 277 S C -0.733 173.739 174.600 -0.213 0.000 1.281 277 S CA -0.760 57.374 58.200 -0.111 0.000 1.050 277 S CB 0.636 63.803 63.200 -0.056 0.000 0.937 277 S HN 0.483 nan 8.310 nan 0.000 0.492 278 V N 1.225 120.976 119.914 -0.272 0.000 3.049 278 V HA 0.658 4.778 4.120 -0.000 0.000 0.309 278 V C -3.243 172.657 176.094 -0.323 0.000 1.148 278 V CA -3.156 58.921 62.300 -0.371 0.000 0.990 278 V CB 1.506 32.938 31.823 -0.652 0.000 1.039 278 V HN 0.484 nan 8.190 nan 0.000 0.430 279 P HA 0.270 nan 4.420 nan 0.000 0.260 279 P C -0.435 176.678 177.300 -0.312 0.000 1.185 279 P CA 0.905 63.667 63.100 -0.563 0.000 0.763 279 P CB 0.184 31.423 31.700 -0.769 0.000 0.776 280 T N 3.837 118.228 114.554 -0.272 0.000 2.893 280 T HA 0.419 4.769 4.350 -0.000 0.000 0.293 280 T C -0.570 174.025 174.700 -0.175 0.000 1.027 280 T CA -0.577 61.402 62.100 -0.201 0.000 0.988 280 T CB 0.986 69.721 68.868 -0.221 0.000 1.043 280 T HN 0.119 nan 8.240 nan 0.000 0.461 281 L N 3.478 124.616 121.223 -0.142 0.000 2.331 281 L HA 0.594 4.934 4.340 -0.000 0.000 0.278 281 L C -1.245 175.534 176.870 -0.152 0.000 1.106 281 L CA -0.115 54.656 54.840 -0.116 0.000 0.824 281 L CB 0.158 42.169 42.059 -0.081 0.000 1.142 281 L HN 0.549 nan 8.230 nan 0.000 0.443 282 L N 6.508 127.649 121.223 -0.137 0.000 2.346 282 L HA 0.613 4.953 4.340 -0.000 0.000 0.276 282 L C -0.422 176.393 176.870 -0.091 0.000 1.006 282 L CA -0.466 54.274 54.840 -0.167 0.000 0.817 282 L CB 1.585 43.529 42.059 -0.192 0.000 1.272 282 L HN 0.901 nan 8.230 nan 0.000 0.421 283 N N 0.939 119.592 118.700 -0.079 0.000 3.277 283 N HA 0.242 4.982 4.740 -0.000 0.000 0.278 283 N C 0.056 175.554 175.510 -0.020 0.000 1.544 283 N CA -0.924 52.106 53.050 -0.034 0.000 0.869 283 N CB 1.454 39.926 38.487 -0.025 0.000 1.584 283 N HN 0.278 nan 8.380 nan 0.000 0.564 284 R N -0.262 120.237 120.500 -0.001 0.000 2.293 284 R HA -0.010 4.330 4.340 -0.000 0.000 0.219 284 R C 0.992 177.297 176.300 0.009 0.000 1.091 284 R CA 1.725 57.830 56.100 0.009 0.000 1.004 284 R CB -0.189 30.121 30.300 0.016 0.000 0.865 284 R HN 0.519 nan 8.270 nan 0.000 0.469 285 Q N -0.967 118.833 119.800 0.000 0.000 2.319 285 Q HA 0.301 4.641 4.340 -0.000 0.000 0.202 285 Q C 0.761 176.764 176.000 0.006 0.000 0.896 285 Q CA 0.639 56.445 55.803 0.005 0.000 0.942 285 Q CB 1.091 29.828 28.738 -0.001 0.000 1.083 285 Q HN 0.409 nan 8.270 nan 0.000 0.510 286 G N 0.625 109.419 108.800 -0.010 0.000 2.395 286 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.201 286 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.201 286 G C -0.673 174.137 174.900 -0.150 0.000 1.206 286 G CA -0.365 44.718 45.100 -0.029 0.000 1.210 286 G HN 0.411 nan 8.290 nan 0.000 0.557 287 V N -1.672 118.137 119.914 -0.176 0.000 3.019 287 V HA 0.910 5.030 4.120 -0.000 0.000 0.317 287 V C -0.117 175.899 176.094 -0.131 0.000 1.094 287 V CA -0.204 61.952 62.300 -0.239 0.000 1.000 287 V CB 1.886 33.485 31.823 -0.373 0.000 1.060 287 V HN 1.507 nan 8.190 nan 0.000 0.443 288 N N 1.223 119.845 118.700 -0.130 0.000 2.594 288 N HA 0.318 5.058 4.740 -0.000 0.000 0.280 288 N C -0.227 175.233 175.510 -0.083 0.000 1.156 288 N CA -0.362 52.641 53.050 -0.080 0.000 0.831 288 N CB 1.066 39.517 38.487 -0.060 0.000 1.379 288 N HN 0.904 nan 8.380 nan 0.000 0.536 289 N N 1.536 120.196 118.700 -0.067 0.000 2.322 289 N HA -0.060 4.680 4.740 -0.000 0.000 0.194 289 N C 0.617 176.129 175.510 0.002 0.000 1.126 289 N CA 0.109 53.121 53.050 -0.063 0.000 0.845 289 N CB 0.208 38.644 38.487 -0.084 0.000 0.976 289 N HN 0.477 nan 8.380 nan 0.000 0.475 290 T N -1.460 113.095 114.554 0.001 0.000 3.393 290 T HA 0.236 4.586 4.350 -0.000 0.000 0.248 290 T C 0.574 175.285 174.700 0.018 0.000 0.992 290 T CA -0.873 61.243 62.100 0.026 0.000 0.929 290 T CB -1.464 67.407 68.868 0.006 0.000 1.065 290 T HN 0.347 nan 8.240 nan 0.000 0.597 291 I N -1.598 118.984 120.570 0.021 0.000 2.532 291 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 291 I C 0.603 176.741 176.117 0.036 0.000 1.014 291 I CA -0.651 60.656 61.300 0.011 0.000 1.340 291 I CB 0.481 38.474 38.000 -0.012 0.000 1.422 291 I HN 0.066 nan 8.210 nan 0.000 0.528 292 N N 3.785 122.492 118.700 0.013 0.000 3.063 292 N HA -0.018 4.722 4.740 -0.000 0.000 0.327 292 N C -0.560 174.985 175.510 0.058 0.000 1.225 292 N CA -0.149 52.903 53.050 0.004 0.000 1.184 292 N CB -0.177 38.303 38.487 -0.011 0.000 1.438 292 N HN 0.766 nan 8.380 nan 0.000 0.555 293 T N 2.302 116.934 114.554 0.131 0.000 2.901 293 T HA 0.170 4.520 4.350 -0.000 0.000 0.301 293 T C -2.250 172.579 174.700 0.215 0.000 1.012 293 T CA -0.814 61.394 62.100 0.179 0.000 1.135 293 T CB 1.250 70.275 68.868 0.262 0.000 0.936 293 T HN 0.310 nan 8.240 nan 0.000 0.539 294 P HA 0.441 nan 4.420 nan 0.000 0.282 294 P C -1.081 176.237 177.300 0.030 0.000 1.249 294 P CA -0.586 62.575 63.100 0.103 0.000 0.806 294 P CB 0.724 32.471 31.700 0.079 0.000 0.984 295 V N -0.916 118.926 119.914 -0.121 0.000 2.686 295 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 295 V C 0.196 176.225 176.094 -0.108 0.000 1.065 295 V CA -0.926 61.282 62.300 -0.153 0.000 0.894 295 V CB 1.131 32.769 31.823 -0.308 0.000 1.004 295 V HN 0.672 nan 8.190 nan 0.000 0.424 296 S N 1.919 117.601 115.700 -0.029 0.000 2.617 296 S HA 0.209 4.679 4.470 -0.000 0.000 0.259 296 S C 0.625 175.208 174.600 -0.029 0.000 1.301 296 S CA 0.281 58.476 58.200 -0.008 0.000 0.984 296 S CB 0.701 63.921 63.200 0.034 0.000 0.954 296 S HN 0.795 nan 8.310 nan 0.000 0.572 297 D N 0.576 120.970 120.400 -0.010 0.000 2.097 297 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 297 D C 1.796 178.099 176.300 0.006 0.000 0.984 297 D CA 1.333 55.328 54.000 -0.008 0.000 0.826 297 D CB -0.268 40.533 40.800 0.002 0.000 0.973 297 D HN 0.604 nan 8.370 nan 0.000 0.460 298 K N 1.019 121.432 120.400 0.022 0.000 2.009 298 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 298 K C 2.022 178.645 176.600 0.037 0.000 1.049 298 K CA 1.300 57.609 56.287 0.038 0.000 0.929 298 K CB 0.065 32.599 32.500 0.057 0.000 0.714 298 K HN 0.076 nan 8.250 nan 0.000 0.440 299 E N 0.023 120.244 120.200 0.035 0.000 2.051 299 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 299 E C 1.932 178.543 176.600 0.019 0.000 0.991 299 E CA 1.293 57.711 56.400 0.030 0.000 0.799 299 E CB -0.170 29.544 29.700 0.023 0.000 0.748 299 E HN 0.167 nan 8.360 nan 0.000 0.449 300 L N 0.870 122.083 121.223 -0.017 0.000 2.131 300 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 300 L C 2.130 179.011 176.870 0.018 0.000 1.092 300 L CA 1.794 56.622 54.840 -0.021 0.000 0.759 300 L CB -0.554 41.447 42.059 -0.096 0.000 0.903 300 L HN 0.059 nan 8.230 nan 0.000 0.435 301 A N -0.380 122.451 122.820 0.018 0.000 1.877 301 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 301 A C 2.469 180.074 177.584 0.035 0.000 1.186 301 A CA 1.936 53.989 52.037 0.026 0.000 0.620 301 A CB -1.194 17.821 19.000 0.025 0.000 0.822 301 A HN 0.565 nan 8.150 nan 0.000 0.443 302 A N -0.288 122.555 122.820 0.038 0.000 1.877 302 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 302 A C 2.158 179.769 177.584 0.045 0.000 1.186 302 A CA 1.502 53.564 52.037 0.041 0.000 0.620 302 A CB -0.682 18.345 19.000 0.045 0.000 0.822 302 A HN 0.469 nan 8.150 nan 0.000 0.443 303 L N -0.770 120.486 121.223 0.054 0.000 2.131 303 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 303 L C 2.560 179.472 176.870 0.071 0.000 1.092 303 L CA 1.516 56.398 54.840 0.069 0.000 0.759 303 L CB -0.393 41.737 42.059 0.118 0.000 0.903 303 L HN 0.376 nan 8.230 nan 0.000 0.435 304 K N -0.688 119.751 120.400 0.065 0.000 2.057 304 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 304 K C 2.336 178.963 176.600 0.045 0.000 1.050 304 K CA 0.685 57.007 56.287 0.060 0.000 0.935 304 K CB -0.064 32.467 32.500 0.051 0.000 0.715 304 K HN 0.046 nan 8.250 nan 0.000 0.439 305 R N 1.088 121.611 120.500 0.039 0.000 2.094 305 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 305 R C 2.230 178.547 176.300 0.029 0.000 1.137 305 R CA 1.800 57.919 56.100 0.031 0.000 0.943 305 R CB -0.861 29.457 30.300 0.030 0.000 0.850 305 R HN 0.098 nan 8.270 nan 0.000 0.433 306 S N 0.562 116.280 115.700 0.031 0.000 2.368 306 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 306 S C 2.050 176.663 174.600 0.021 0.000 1.030 306 S CA 1.156 59.371 58.200 0.025 0.000 0.999 306 S CB -0.365 62.850 63.200 0.025 0.000 0.844 306 S HN 0.517 nan 8.310 nan 0.000 0.459 307 A N 1.499 124.336 122.820 0.030 0.000 1.908 307 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 307 A C 2.079 179.674 177.584 0.017 0.000 1.181 307 A CA 1.759 53.812 52.037 0.027 0.000 0.627 307 A CB -0.616 18.415 19.000 0.051 0.000 0.818 307 A HN 0.567 nan 8.150 nan 0.000 0.445 308 E N -0.658 119.556 120.200 0.024 0.000 2.047 308 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 308 E C 2.183 178.792 176.600 0.014 0.000 0.987 308 E CA 1.818 58.230 56.400 0.020 0.000 0.799 308 E CB -0.123 29.591 29.700 0.023 0.000 0.752 308 E HN 0.772 nan 8.360 nan 0.000 0.449 309 T N 0.317 114.879 114.554 0.015 0.000 2.777 309 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 309 T C 2.064 176.769 174.700 0.008 0.000 1.040 309 T CA 0.825 62.934 62.100 0.015 0.000 1.141 309 T CB -0.405 68.474 68.868 0.018 0.000 0.868 309 T HN 0.096 nan 8.240 nan 0.000 0.444 310 L N 0.472 121.691 121.223 -0.007 0.000 2.046 310 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 310 L C 2.904 179.735 176.870 -0.064 0.000 1.077 310 L CA 1.487 56.306 54.840 -0.036 0.000 0.747 310 L CB -0.438 41.588 42.059 -0.055 0.000 0.896 310 L HN 0.220 nan 8.230 nan 0.000 0.432 311 K N -0.267 120.099 120.400 -0.057 0.000 2.057 311 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 311 K C 2.018 178.619 176.600 0.002 0.000 1.049 311 K CA 1.467 57.724 56.287 -0.050 0.000 0.931 311 K CB -0.128 32.364 32.500 -0.014 0.000 0.714 311 K HN 0.268 nan 8.250 nan 0.000 0.440 312 E N 0.326 120.534 120.200 0.014 0.000 2.033 312 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 312 E C 1.718 178.349 176.600 0.052 0.000 1.011 312 E CA 2.068 58.484 56.400 0.027 0.000 0.815 312 E CB 0.012 29.725 29.700 0.023 0.000 0.755 312 E HN 0.208 nan 8.360 nan 0.000 0.451 313 T N 0.399 114.994 114.554 0.068 0.000 2.737 313 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 313 T C 1.738 176.586 174.700 0.246 0.000 1.040 313 T CA 1.355 63.539 62.100 0.140 0.000 1.142 313 T CB -0.256 68.685 68.868 0.121 0.000 0.861 313 T HN 0.349 nan 8.240 nan 0.000 0.456 314 A N 0.802 123.723 122.820 0.168 0.000 2.067 314 A HA 0.451 4.771 4.320 -0.000 0.000 0.217 314 A C 2.541 180.317 177.584 0.319 0.000 1.156 314 A CA 1.237 53.437 52.037 0.272 0.000 0.683 314 A CB -0.677 18.369 19.000 0.076 0.000 0.808 314 A HN 0.484 nan 8.150 nan 0.000 0.455 315 A N -0.477 122.442 122.820 0.166 0.000 1.929 315 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 315 A C 1.998 179.597 177.584 0.026 0.000 1.176 315 A CA 1.358 53.449 52.037 0.090 0.000 0.628 315 A CB -0.507 18.520 19.000 0.044 0.000 0.816 315 A HN 0.589 nan 8.150 nan 0.000 0.444 316 Q N -1.769 118.029 119.800 -0.002 0.000 2.308 316 Q HA -0.154 4.186 4.340 -0.000 0.000 0.209 316 Q C 0.607 176.297 176.000 -0.517 0.000 0.985 316 Q CA 1.274 56.936 55.803 -0.235 0.000 0.881 316 Q CB -0.199 28.373 28.738 -0.277 0.000 0.917 316 Q HN 0.793 nan 8.270 nan 0.000 0.443 317 F N -1.746 118.243 119.950 0.065 0.000 2.678 317 F HA 0.289 4.816 4.527 -0.000 0.000 0.305 317 F C 1.236 176.937 175.800 -0.166 0.000 1.090 317 F CA 0.370 58.417 58.000 0.079 0.000 1.272 317 F CB 1.233 40.425 39.000 0.319 0.000 1.060 317 F HN 0.029 nan 8.300 nan 0.000 0.576 318 G N 0.093 108.826 108.800 -0.112 0.000 2.132 318 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.228 318 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.228 318 G C -0.061 174.507 174.900 -0.554 0.000 1.000 318 G CA -0.353 44.549 45.100 -0.331 0.000 0.693 318 G HN 0.178 nan 8.290 nan 0.000 0.515 319 F N 0.000 120.042 119.950 0.154 0.000 2.286 319 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 319 F CA 0.000 58.104 58.000 0.174 0.000 1.383 319 F CB 0.000 39.134 39.000 0.223 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574