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 1lth_1_T 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 0.000 177.302 177.300 0.003 0.000 1.155 7 P CA 0.000 63.103 63.100 0.006 0.000 0.800 7 P CB 0.000 31.703 31.700 0.005 0.000 0.726 8 T N 2.436 116.995 114.554 0.007 0.000 2.761 8 T HA 0.167 4.524 4.350 0.013 0.000 0.287 8 T C 0.225 174.920 174.700 -0.008 0.000 0.931 8 T CA 0.392 62.495 62.100 0.004 0.000 1.164 8 T CB 0.090 68.969 68.868 0.018 0.000 0.876 8 T HN 0.378 nan 8.240 nan 0.000 0.534 9 K N 4.213 124.601 120.400 -0.019 0.000 2.339 9 K HA 0.480 4.807 4.320 0.013 0.000 0.264 9 K C -1.035 175.536 176.600 -0.048 0.000 0.986 9 K CA -0.886 55.384 56.287 -0.030 0.000 0.866 9 K CB 0.536 33.018 32.500 -0.030 0.000 1.103 9 K HN 0.308 nan 8.250 nan 0.000 0.441 10 L N 4.226 125.419 121.223 -0.050 0.000 2.287 10 L HA 0.597 4.945 4.340 0.013 0.000 0.287 10 L C -1.102 175.729 176.870 -0.065 0.000 1.022 10 L CA -0.159 54.640 54.840 -0.068 0.000 0.814 10 L CB 1.323 43.342 42.059 -0.066 0.000 1.217 10 L HN 0.715 nan 8.230 nan 0.000 0.420 11 A N 5.477 128.247 122.820 -0.083 0.000 2.260 11 A HA 0.704 5.031 4.320 0.013 0.000 0.314 11 A C -0.919 176.623 177.584 -0.071 0.000 1.257 11 A CA -0.533 51.463 52.037 -0.069 0.000 0.871 11 A CB 0.802 19.757 19.000 -0.076 0.000 1.166 11 A HN 0.535 nan 8.150 nan 0.000 0.522 12 V N 4.792 124.676 119.914 -0.049 0.000 2.370 12 V HA 0.291 4.419 4.120 0.013 0.000 0.283 12 V C -0.183 175.892 176.094 -0.030 0.000 1.023 12 V CA -0.504 61.770 62.300 -0.043 0.000 0.857 12 V CB 1.163 32.966 31.823 -0.033 0.000 0.985 12 V HN 0.682 nan 8.190 nan 0.000 0.443 13 I N 4.009 124.563 120.570 -0.028 0.000 2.304 13 I HA 0.645 4.822 4.170 0.013 0.000 0.291 13 I C 0.811 176.918 176.117 -0.017 0.000 1.018 13 I CA 0.131 61.421 61.300 -0.017 0.000 1.260 13 I CB 0.418 38.414 38.000 -0.007 0.000 1.390 13 I HN 0.898 nan 8.210 nan 0.000 0.475 14 G N 4.727 113.518 108.800 -0.014 0.000 3.238 14 G HA2 0.098 4.066 3.960 0.013 0.000 0.684 14 G HA3 0.098 4.066 3.960 0.013 0.000 0.684 14 G C -0.020 174.871 174.900 -0.015 0.000 1.156 14 G CA -0.315 44.776 45.100 -0.015 0.000 1.048 14 G HN 1.026 nan 8.290 nan 0.000 0.462 15 A N 1.756 124.568 122.820 -0.013 0.000 2.797 15 A HA 0.742 5.070 4.320 0.013 0.000 0.287 15 A C 1.515 179.090 177.584 -0.015 0.000 1.369 15 A CA 1.164 53.195 52.037 -0.011 0.000 0.968 15 A CB -0.219 18.776 19.000 -0.008 0.000 1.069 15 A HN 1.998 nan 8.150 nan 0.000 0.571 16 G N -1.562 107.226 108.800 -0.019 0.000 2.494 16 G HA2 0.419 4.386 3.960 0.013 0.000 0.270 16 G HA3 0.419 4.386 3.960 0.013 0.000 0.270 16 G C 1.300 176.181 174.900 -0.031 0.000 1.423 16 G CA 0.122 45.206 45.100 -0.027 0.000 1.055 16 G HN 0.620 nan 8.290 nan 0.000 0.536 17 A N -1.509 121.283 122.820 -0.046 0.000 1.917 17 A HA -0.048 4.280 4.320 0.013 0.000 0.219 17 A C 2.482 180.033 177.584 -0.055 0.000 1.182 17 A CA 2.334 54.331 52.037 -0.066 0.000 0.633 17 A CB -0.715 18.226 19.000 -0.098 0.000 0.819 17 A HN 0.439 nan 8.150 nan 0.000 0.448 18 V N -0.669 119.220 119.914 -0.042 0.000 2.283 18 V HA -0.047 4.081 4.120 0.013 0.000 0.239 18 V C 2.869 178.959 176.094 -0.006 0.000 1.035 18 V CA 1.757 64.042 62.300 -0.025 0.000 1.018 18 V CB -1.460 30.347 31.823 -0.027 0.000 0.658 18 V HN 0.583 nan 8.190 nan 0.000 0.459 19 G N -0.428 108.364 108.800 -0.012 0.000 2.503 19 G HA2 -0.277 3.691 3.960 0.013 0.000 0.221 19 G HA3 -0.277 3.691 3.960 0.013 0.000 0.221 19 G C 1.829 176.734 174.900 0.007 0.000 1.131 19 G CA 1.537 46.632 45.100 -0.008 0.000 0.756 19 G HN 0.503 nan 8.290 nan 0.000 0.572 20 S N -0.005 115.702 115.700 0.012 0.000 2.345 20 S HA -0.074 4.403 4.470 0.013 0.000 0.219 20 S C 2.553 177.205 174.600 0.087 0.000 1.031 20 S CA 1.555 59.774 58.200 0.031 0.000 0.984 20 S CB -0.557 62.648 63.200 0.008 0.000 0.874 20 S HN 0.425 nan 8.310 nan 0.000 0.451 21 T N 2.829 117.443 114.554 0.100 0.000 2.737 21 T HA -0.107 4.251 4.350 0.013 0.000 0.269 21 T C 1.759 176.557 174.700 0.164 0.000 1.040 21 T CA 1.216 63.437 62.100 0.202 0.000 1.142 21 T CB -0.421 68.574 68.868 0.210 0.000 0.861 21 T HN 0.202 nan 8.240 nan 0.000 0.456 22 L N 0.619 121.891 121.223 0.081 0.000 2.056 22 L HA 0.071 4.419 4.340 0.013 0.000 0.207 22 L C 2.651 179.533 176.870 0.019 0.000 1.078 22 L CA 1.532 56.393 54.840 0.035 0.000 0.749 22 L CB -0.525 41.537 42.059 0.005 0.000 0.901 22 L HN 0.226 nan 8.230 nan 0.000 0.433 23 A N -0.862 121.977 122.820 0.033 0.000 1.972 23 A HA -0.234 4.093 4.320 0.013 0.000 0.219 23 A C 2.122 179.731 177.584 0.042 0.000 1.169 23 A CA 1.552 53.597 52.037 0.014 0.000 0.635 23 A CB -0.948 18.061 19.000 0.016 0.000 0.810 23 A HN 0.542 nan 8.150 nan 0.000 0.446 24 F N 1.054 120.960 119.950 -0.074 0.000 2.060 24 F HA -0.020 4.522 4.527 0.026 0.000 0.295 24 F C 2.584 178.318 175.800 -0.110 0.000 1.120 24 F CA 0.908 58.852 58.000 -0.094 0.000 1.205 24 F CB -0.991 37.996 39.000 -0.021 0.000 0.986 24 F HN 0.248 nan 8.300 nan 0.000 0.470 25 A N 0.518 123.203 122.820 -0.224 0.000 1.883 25 A HA -0.106 4.222 4.320 0.013 0.000 0.217 25 A C 2.456 179.897 177.584 -0.238 0.000 1.186 25 A CA 2.311 54.168 52.037 -0.301 0.000 0.624 25 A CB -1.649 17.268 19.000 -0.138 0.000 0.822 25 A HN 0.530 nan 8.150 nan 0.000 0.444 26 A N -0.329 122.397 122.820 -0.156 0.000 1.940 26 A HA 0.113 4.441 4.320 0.013 0.000 0.219 26 A C 2.489 179.967 177.584 -0.177 0.000 1.176 26 A CA 2.303 54.256 52.037 -0.141 0.000 0.631 26 A CB -0.957 17.982 19.000 -0.101 0.000 0.814 26 A HN 1.063 nan 8.150 nan 0.000 0.446 27 A N -1.247 121.426 122.820 -0.246 0.000 1.854 27 A HA -0.170 4.158 4.320 0.013 0.000 0.214 27 A C 2.120 179.502 177.584 -0.337 0.000 1.192 27 A CA 1.567 53.396 52.037 -0.347 0.000 0.611 27 A CB -0.689 17.955 19.000 -0.592 0.000 0.832 27 A HN 0.582 nan 8.150 nan 0.000 0.442 28 Q N -0.784 118.776 119.800 -0.399 0.000 2.156 28 Q HA -0.239 4.109 4.340 0.013 0.000 0.211 28 Q C 2.173 178.102 176.000 -0.118 0.000 0.995 28 Q CA 1.853 57.513 55.803 -0.239 0.000 0.877 28 Q CB -0.149 28.320 28.738 -0.448 0.000 0.920 28 Q HN 0.542 nan 8.270 nan 0.000 0.416 29 R N -1.130 119.285 120.500 -0.141 0.000 2.307 29 R HA -0.009 4.339 4.340 0.013 0.000 0.199 29 R C 1.044 177.319 176.300 -0.042 0.000 1.000 29 R CA 0.598 56.648 56.100 -0.083 0.000 1.023 29 R CB 0.088 30.326 30.300 -0.102 0.000 0.908 29 R HN 0.455 nan 8.270 nan 0.000 0.473 30 G N 1.863 110.637 108.800 -0.044 0.000 2.321 30 G HA2 -0.282 3.686 3.960 0.013 0.000 0.287 30 G HA3 -0.282 3.686 3.960 0.013 0.000 0.287 30 G C 0.640 175.541 174.900 0.002 0.000 1.018 30 G CA 0.534 45.632 45.100 -0.002 0.000 0.855 30 G HN 0.385 nan 8.290 nan 0.000 0.507 31 I N 0.200 120.740 120.570 -0.051 0.000 2.546 31 I HA 0.465 4.643 4.170 0.013 0.000 0.255 31 I C 1.634 177.728 176.117 -0.038 0.000 1.163 31 I CA 1.437 62.688 61.300 -0.082 0.000 1.457 31 I CB -0.041 37.852 38.000 -0.178 0.000 1.092 31 I HN 0.633 nan 8.210 nan 0.000 0.434 32 A N -0.190 122.607 122.820 -0.038 0.000 2.350 32 A HA 0.579 4.907 4.320 0.013 0.000 0.324 32 A C 0.837 178.418 177.584 -0.005 0.000 1.118 32 A CA -0.720 51.304 52.037 -0.023 0.000 0.783 32 A CB 0.931 19.906 19.000 -0.041 0.000 1.236 32 A HN 0.091 nan 8.150 nan 0.000 0.457 33 R N 0.808 121.313 120.500 0.008 0.000 2.075 33 R HA 0.051 4.398 4.340 0.013 0.000 0.226 33 R C -0.244 176.064 176.300 0.013 0.000 1.114 33 R CA 1.115 57.225 56.100 0.017 0.000 0.972 33 R CB -0.151 30.160 30.300 0.019 0.000 0.869 33 R HN 0.830 nan 8.270 nan 0.000 0.437 34 E N 0.979 121.181 120.200 0.002 0.000 2.176 34 E HA 0.423 4.781 4.350 0.013 0.000 0.267 34 E C -0.516 176.076 176.600 -0.013 0.000 0.893 34 E CA -0.338 56.062 56.400 0.001 0.000 0.761 34 E CB 2.333 32.032 29.700 -0.001 0.000 1.133 34 E HN -0.012 nan 8.360 nan 0.000 0.409 35 I N 3.498 124.061 120.570 -0.013 0.000 2.382 35 I HA 0.230 4.408 4.170 0.013 0.000 0.286 35 I C -0.180 175.929 176.117 -0.013 0.000 1.002 35 I CA -1.102 60.183 61.300 -0.024 0.000 1.135 35 I CB 1.464 39.440 38.000 -0.039 0.000 1.288 35 I HN 0.285 nan 8.210 nan 0.000 0.448 36 V N 5.535 125.438 119.914 -0.018 0.000 2.435 36 V HA 0.615 4.743 4.120 0.013 0.000 0.290 36 V C -0.435 175.650 176.094 -0.014 0.000 1.030 36 V CA -0.708 61.586 62.300 -0.011 0.000 0.881 36 V CB 1.779 33.594 31.823 -0.013 0.000 0.983 36 V HN 0.513 nan 8.190 nan 0.000 0.445 37 L N 3.808 125.027 121.223 -0.007 0.000 2.309 37 L HA 0.720 5.068 4.340 0.013 0.000 0.282 37 L C 0.059 176.925 176.870 -0.006 0.000 1.036 37 L CA -0.206 54.630 54.840 -0.007 0.000 0.806 37 L CB 1.624 43.682 42.059 -0.001 0.000 1.220 37 L HN 0.746 nan 8.230 nan 0.000 0.429 38 E N 3.352 123.547 120.200 -0.009 0.000 2.256 38 E HA 0.386 4.743 4.350 0.013 0.000 0.268 38 E C -2.036 174.561 176.600 -0.006 0.000 0.877 38 E CA -0.367 56.030 56.400 -0.006 0.000 0.757 38 E CB 2.391 32.087 29.700 -0.006 0.000 1.183 38 E HN 0.557 nan 8.360 nan 0.000 0.418 39 D N 3.486 123.883 120.400 -0.005 0.000 2.803 39 D HA 0.132 4.780 4.640 0.013 0.000 0.218 39 D C 1.247 177.544 176.300 -0.004 0.000 1.245 39 D CA -0.462 53.535 54.000 -0.006 0.000 0.821 39 D CB 1.290 42.086 40.800 -0.008 0.000 1.626 39 D HN 0.534 nan 8.370 nan 0.000 0.487 40 I N -0.091 120.476 120.570 -0.005 0.000 2.700 40 I HA 0.125 4.302 4.170 0.013 0.000 0.261 40 I C 0.864 176.979 176.117 -0.004 0.000 1.219 40 I CA 0.551 61.849 61.300 -0.004 0.000 1.463 40 I CB -0.127 37.871 38.000 -0.003 0.000 1.092 40 I HN 0.246 nan 8.210 nan 0.000 0.452 41 A N 1.909 124.725 122.820 -0.006 0.000 2.650 41 A HA 0.223 4.551 4.320 0.013 0.000 0.320 41 A C 1.415 178.996 177.584 -0.006 0.000 1.466 41 A CA -0.501 51.532 52.037 -0.007 0.000 1.099 41 A CB 0.262 19.256 19.000 -0.009 0.000 1.136 41 A HN 0.413 nan 8.150 nan 0.000 0.532 42 K N 1.930 122.327 120.400 -0.004 0.000 2.063 42 K HA -0.194 4.133 4.320 0.013 0.000 0.208 42 K C 1.553 178.151 176.600 -0.004 0.000 1.048 42 K CA 2.215 58.501 56.287 -0.003 0.000 0.928 42 K CB -0.025 32.474 32.500 -0.002 0.000 0.713 42 K HN 0.799 nan 8.250 nan 0.000 0.442 43 E N -0.069 120.128 120.200 -0.006 0.000 2.085 43 E HA -0.226 4.132 4.350 0.013 0.000 0.194 43 E C 2.278 178.874 176.600 -0.008 0.000 0.994 43 E CA 1.098 57.493 56.400 -0.007 0.000 0.801 43 E CB -0.055 29.640 29.700 -0.008 0.000 0.743 43 E HN 0.286 nan 8.360 nan 0.000 0.453 44 R N 0.532 121.027 120.500 -0.009 0.000 2.070 44 R HA -0.110 4.238 4.340 0.013 0.000 0.227 44 R C 2.541 178.836 176.300 -0.008 0.000 1.147 44 R CA 1.205 57.298 56.100 -0.011 0.000 0.924 44 R CB -0.740 29.552 30.300 -0.012 0.000 0.827 44 R HN 0.073 nan 8.270 nan 0.000 0.431 45 V N 1.582 121.493 119.914 -0.006 0.000 2.370 45 V HA -0.299 3.828 4.120 0.013 0.000 0.252 45 V C 2.070 178.165 176.094 0.002 0.000 1.068 45 V CA 2.505 64.803 62.300 -0.002 0.000 1.061 45 V CB -0.399 31.423 31.823 -0.002 0.000 0.656 45 V HN 0.496 nan 8.190 nan 0.000 0.455 46 E N -0.638 119.563 120.200 0.001 0.000 2.158 46 E HA -0.087 4.270 4.350 0.013 0.000 0.191 46 E C 2.109 178.711 176.600 0.003 0.000 0.982 46 E CA 1.006 57.408 56.400 0.004 0.000 0.823 46 E CB -0.229 29.472 29.700 0.002 0.000 0.766 46 E HN 0.691 nan 8.360 nan 0.000 0.468 47 A N 1.350 124.169 122.820 -0.003 0.000 1.930 47 A HA -0.143 4.184 4.320 0.013 0.000 0.217 47 A C 1.962 179.543 177.584 -0.005 0.000 1.175 47 A CA 1.148 53.180 52.037 -0.008 0.000 0.627 47 A CB -0.262 18.730 19.000 -0.014 0.000 0.815 47 A HN 0.214 nan 8.150 nan 0.000 0.443 48 E N -0.022 120.177 120.200 -0.003 0.000 2.046 48 E HA -0.098 4.260 4.350 0.013 0.000 0.190 48 E C 2.232 178.843 176.600 0.019 0.000 0.982 48 E CA 1.183 57.582 56.400 -0.001 0.000 0.800 48 E CB -0.833 28.866 29.700 -0.002 0.000 0.756 48 E HN 0.342 nan 8.360 nan 0.000 0.449 49 V N 1.950 121.879 119.914 0.027 0.000 2.252 49 V HA -0.274 3.854 4.120 0.013 0.000 0.249 49 V C 2.617 178.749 176.094 0.065 0.000 1.056 49 V CA 1.895 64.223 62.300 0.046 0.000 1.022 49 V CB -0.574 31.270 31.823 0.035 0.000 0.641 49 V HN 0.158 nan 8.190 nan 0.000 0.445 50 L N 0.132 121.384 121.223 0.048 0.000 2.187 50 L HA -0.191 4.156 4.340 0.013 0.000 0.213 50 L C 2.088 179.008 176.870 0.083 0.000 1.100 50 L CA 2.283 57.158 54.840 0.058 0.000 0.765 50 L CB -0.554 41.518 42.059 0.022 0.000 0.904 50 L HN 0.431 nan 8.230 nan 0.000 0.437 51 D N -0.801 119.633 120.400 0.056 0.000 2.084 51 D HA -0.203 4.445 4.640 0.013 0.000 0.196 51 D C 2.146 178.514 176.300 0.113 0.000 0.985 51 D CA 1.758 55.792 54.000 0.056 0.000 0.826 51 D CB -0.016 40.779 40.800 -0.009 0.000 0.978 51 D HN 0.323 nan 8.370 nan 0.000 0.456 52 M N -0.161 119.511 119.600 0.121 0.000 2.132 52 M HA -0.105 4.383 4.480 0.013 0.000 0.263 52 M C 2.382 178.874 176.300 0.319 0.000 1.065 52 M CA 1.140 56.587 55.300 0.245 0.000 1.122 52 M CB -0.166 32.556 32.600 0.202 0.000 1.365 52 M HN 0.058 nan 8.290 nan 0.000 0.411 53 Q N -0.813 119.118 119.800 0.219 0.000 2.084 53 Q HA -0.240 4.108 4.340 0.013 0.000 0.202 53 Q C 1.778 177.867 176.000 0.149 0.000 0.978 53 Q CA 1.536 57.451 55.803 0.186 0.000 0.844 53 Q CB -0.333 28.486 28.738 0.134 0.000 0.898 53 Q HN 0.556 nan 8.270 nan 0.000 0.426 54 H N -0.912 118.201 119.070 0.071 0.000 2.567 54 H HA 0.010 4.574 4.556 0.014 0.000 0.276 54 H C 1.116 176.478 175.328 0.057 0.000 1.016 54 H CA 1.188 57.264 56.048 0.047 0.000 1.186 54 H CB 0.068 29.851 29.762 0.035 0.000 1.351 54 H HN 0.238 nan 8.280 nan 0.000 0.605 55 G N -1.212 107.616 108.800 0.048 0.000 3.596 55 G HA2 -0.036 3.931 3.960 0.013 0.000 0.274 55 G HA3 -0.036 3.931 3.960 0.013 0.000 0.274 55 G C 1.322 176.128 174.900 -0.157 0.000 1.007 55 G CA 0.222 45.353 45.100 0.052 0.000 0.825 55 G HN 0.395 nan 8.290 nan 0.000 0.508 56 S N 0.938 116.487 115.700 -0.251 0.000 2.500 56 S HA -0.164 4.313 4.470 0.013 0.000 0.239 56 S C 2.426 176.722 174.600 -0.507 0.000 0.989 56 S CA 1.439 59.339 58.200 -0.501 0.000 0.951 56 S CB -0.373 62.787 63.200 -0.067 0.000 0.759 56 S HN 0.564 nan 8.310 nan 0.000 0.523 57 S N 1.014 116.461 115.700 -0.422 0.000 2.440 57 S HA -0.032 4.445 4.470 0.013 0.000 0.238 57 S C 1.055 175.272 174.600 -0.639 0.000 1.010 57 S CA 0.624 58.516 58.200 -0.514 0.000 0.972 57 S CB -0.965 61.843 63.200 -0.655 0.000 0.774 57 S HN 0.593 nan 8.310 nan 0.000 0.501 58 F N 1.265 120.957 119.950 -0.431 0.000 2.693 58 F HA 0.313 4.841 4.527 0.003 0.000 0.303 58 F C 0.024 175.726 175.800 -0.162 0.000 1.097 58 F CA -0.844 56.998 58.000 -0.264 0.000 1.330 58 F CB -0.019 38.889 39.000 -0.155 0.000 1.067 58 F HN 0.358 nan 8.300 nan 0.000 0.565 59 Y N -4.011 116.357 120.300 0.114 0.000 2.903 59 Y HA 0.418 4.971 4.550 0.004 0.000 0.254 59 Y C -2.709 173.212 175.900 0.034 0.000 0.938 59 Y CA -3.101 55.040 58.100 0.069 0.000 1.148 59 Y CB -1.091 37.416 38.460 0.080 0.000 1.178 59 Y HN -0.182 nan 8.280 nan 0.000 0.595 60 P HA -0.218 nan 4.420 nan 0.000 0.216 60 P C 1.830 179.170 177.300 0.066 0.000 1.150 60 P CA 3.078 66.190 63.100 0.021 0.000 0.843 60 P CB 0.152 31.837 31.700 -0.026 0.000 0.787 61 T N -3.222 111.378 114.554 0.077 0.000 2.788 61 T HA -0.056 4.302 4.350 0.013 0.000 0.268 61 T C 0.899 175.645 174.700 0.076 0.000 1.044 61 T CA 0.679 62.816 62.100 0.063 0.000 1.139 61 T CB -1.336 67.564 68.868 0.055 0.000 0.867 61 T HN -0.148 nan 8.240 nan 0.000 0.454 62 V N 3.023 123.007 119.914 0.117 0.000 2.583 62 V HA 0.485 4.612 4.120 0.013 0.000 0.287 62 V C 0.429 176.601 176.094 0.130 0.000 1.051 62 V CA -0.724 61.637 62.300 0.102 0.000 1.010 62 V CB 0.996 32.864 31.823 0.076 0.000 0.988 62 V HN 0.670 nan 8.190 nan 0.000 0.478 63 S N 4.670 120.418 115.700 0.080 0.000 2.498 63 S HA 0.770 5.248 4.470 0.013 0.000 0.317 63 S C -0.875 173.760 174.600 0.059 0.000 1.090 63 S CA -0.694 57.553 58.200 0.079 0.000 1.089 63 S CB 1.062 64.294 63.200 0.053 0.000 0.997 63 S HN 0.382 nan 8.310 nan 0.000 0.470 64 I N 2.822 123.438 120.570 0.078 0.000 2.488 64 I HA 0.660 4.838 4.170 0.013 0.000 0.299 64 I C 0.327 176.473 176.117 0.047 0.000 0.984 64 I CA 0.164 61.495 61.300 0.051 0.000 1.250 64 I CB 1.436 39.476 38.000 0.068 0.000 1.389 64 I HN 0.792 nan 8.210 nan 0.000 0.488 65 D N 1.410 121.827 120.400 0.029 0.000 2.664 65 D HA 0.826 5.474 4.640 0.013 0.000 0.292 65 D C -0.963 175.347 176.300 0.016 0.000 1.214 65 D CA -0.397 53.618 54.000 0.025 0.000 0.932 65 D CB 2.162 42.974 40.800 0.020 0.000 1.420 65 D HN 0.724 nan 8.370 nan 0.000 0.471 66 G N -0.664 108.144 108.800 0.013 0.000 2.646 66 G HA2 0.580 4.547 3.960 0.013 0.000 0.291 66 G HA3 0.580 4.547 3.960 0.013 0.000 0.291 66 G C -1.582 173.321 174.900 0.006 0.000 1.445 66 G CA -0.272 44.833 45.100 0.008 0.000 0.814 66 G HN 0.477 nan 8.290 nan 0.000 0.495 67 S N -1.150 114.552 115.700 0.003 0.000 2.622 67 S HA 0.414 4.892 4.470 0.013 0.000 0.275 67 S C -1.338 173.262 174.600 0.001 0.000 1.112 67 S CA 0.155 58.356 58.200 0.002 0.000 0.837 67 S CB 1.593 64.795 63.200 0.002 0.000 1.082 67 S HN 0.984 nan 8.310 nan 0.000 0.456 68 D N 1.212 121.613 120.400 0.001 0.000 2.427 68 D HA 0.289 4.936 4.640 0.013 0.000 0.224 68 D C -0.260 176.040 176.300 0.001 0.000 1.157 68 D CA 0.026 54.026 54.000 0.000 0.000 0.828 68 D CB 0.085 40.885 40.800 -0.000 0.000 0.974 68 D HN 0.312 nan 8.370 nan 0.000 0.498 69 D N 0.521 120.922 120.400 0.002 0.000 2.686 69 D HA 0.213 4.861 4.640 0.013 0.000 0.249 69 D C -2.040 174.262 176.300 0.003 0.000 1.260 69 D CA -2.039 51.962 54.000 0.003 0.000 0.910 69 D CB 2.455 43.257 40.800 0.003 0.000 1.323 69 D HN -0.241 nan 8.370 nan 0.000 0.561 70 P HA -0.069 nan 4.420 nan 0.000 0.237 70 P C 0.907 178.211 177.300 0.006 0.000 1.178 70 P CA 0.409 63.513 63.100 0.007 0.000 0.766 70 P CB 0.542 32.250 31.700 0.012 0.000 0.876 71 E N 0.912 121.115 120.200 0.005 0.000 2.204 71 E HA -0.165 4.193 4.350 0.013 0.000 0.195 71 E C 1.873 178.474 176.600 0.001 0.000 0.990 71 E CA 0.669 57.071 56.400 0.004 0.000 0.821 71 E CB -1.270 28.433 29.700 0.004 0.000 0.750 71 E HN 0.193 nan 8.360 nan 0.000 0.477 72 I N -0.304 120.266 120.570 -0.000 0.000 2.567 72 I HA -0.243 3.935 4.170 0.013 0.000 0.257 72 I C 0.750 176.862 176.117 -0.008 0.000 1.184 72 I CA 0.733 62.031 61.300 -0.003 0.000 1.451 72 I CB 0.013 38.012 38.000 -0.002 0.000 1.089 72 I HN 0.241 nan 8.210 nan 0.000 0.441 73 C N 0.638 119.933 119.300 -0.010 0.000 2.625 73 C HA 0.178 4.646 4.460 0.013 0.000 0.285 73 C C 1.231 176.208 174.990 -0.021 0.000 1.279 73 C CA -0.594 58.412 59.018 -0.021 0.000 1.698 73 C CB -2.068 25.659 27.740 -0.021 0.000 1.821 73 C HN 0.280 nan 8.230 nan 0.000 0.600 74 R N 2.113 122.606 120.500 -0.011 0.000 2.484 74 R HA 0.058 4.406 4.340 0.013 0.000 0.293 74 R C 0.230 176.522 176.300 -0.015 0.000 1.023 74 R CA 0.956 57.052 56.100 -0.007 0.000 1.037 74 R CB -0.198 30.101 30.300 -0.002 0.000 0.951 74 R HN 0.384 nan 8.270 nan 0.000 0.418 75 D N 1.557 121.948 120.400 -0.015 0.000 2.708 75 D HA -0.226 4.422 4.640 0.013 0.000 0.236 75 D C -0.623 175.655 176.300 -0.036 0.000 1.146 75 D CA 1.314 55.302 54.000 -0.020 0.000 0.662 75 D CB -1.069 39.725 40.800 -0.010 0.000 1.059 75 D HN 0.678 nan 8.370 nan 0.000 0.428 76 A N 0.118 122.902 122.820 -0.060 0.000 2.406 76 A HA 0.186 4.514 4.320 0.013 0.000 0.243 76 A C 1.288 178.815 177.584 -0.094 0.000 1.082 76 A CA 0.095 52.083 52.037 -0.082 0.000 0.786 76 A CB 0.595 19.524 19.000 -0.117 0.000 1.029 76 A HN 0.086 nan 8.150 nan 0.000 0.495 77 D N -0.296 120.054 120.400 -0.085 0.000 2.262 77 D HA 0.094 4.741 4.640 0.013 0.000 0.212 77 D C 0.288 176.520 176.300 -0.113 0.000 0.964 77 D CA 1.066 55.021 54.000 -0.075 0.000 0.875 77 D CB 0.233 41.010 40.800 -0.038 0.000 0.996 77 D HN 0.564 nan 8.370 nan 0.000 0.497 78 M N 1.197 120.713 119.600 -0.140 0.000 2.386 78 M HA 0.328 4.816 4.480 0.013 0.000 0.293 78 M C -2.160 173.997 176.300 -0.239 0.000 1.120 78 M CA -0.492 54.697 55.300 -0.186 0.000 0.909 78 M CB 2.992 35.526 32.600 -0.110 0.000 1.661 78 M HN -0.399 nan 8.290 nan 0.000 0.452 79 V N 5.074 124.769 119.914 -0.366 0.000 2.444 79 V HA 0.550 4.678 4.120 0.013 0.000 0.294 79 V C -0.894 175.063 176.094 -0.228 0.000 1.022 79 V CA -0.675 61.433 62.300 -0.320 0.000 0.850 79 V CB 1.991 33.521 31.823 -0.489 0.000 0.992 79 V HN 0.682 nan 8.190 nan 0.000 0.426 80 V N 5.961 125.789 119.914 -0.143 0.000 2.417 80 V HA 0.459 4.587 4.120 0.013 0.000 0.291 80 V C -0.145 175.910 176.094 -0.065 0.000 1.024 80 V CA -0.639 61.593 62.300 -0.113 0.000 0.861 80 V CB 1.787 33.548 31.823 -0.104 0.000 0.985 80 V HN 0.587 nan 8.190 nan 0.000 0.436 81 I N 5.288 125.831 120.570 -0.046 0.000 2.308 81 I HA 0.206 4.384 4.170 0.013 0.000 0.293 81 I C 1.339 177.433 176.117 -0.037 0.000 1.078 81 I CA 0.248 61.532 61.300 -0.027 0.000 1.292 81 I CB 0.630 38.619 38.000 -0.018 0.000 1.423 81 I HN 0.817 nan 8.210 nan 0.000 0.493 82 T N 1.513 116.048 114.554 -0.032 0.000 3.044 82 T HA 0.331 4.688 4.350 0.013 0.000 0.260 82 T C 0.796 175.481 174.700 -0.026 0.000 1.019 82 T CA -0.258 61.825 62.100 -0.029 0.000 0.921 82 T CB 0.255 69.107 68.868 -0.027 0.000 1.053 82 T HN 0.526 nan 8.240 nan 0.000 0.533 83 A N 1.117 123.923 122.820 -0.023 0.000 2.476 83 A HA 0.627 4.955 4.320 0.013 0.000 0.275 83 A C 0.802 178.372 177.584 -0.024 0.000 1.133 83 A CA -0.074 51.950 52.037 -0.021 0.000 0.797 83 A CB -0.586 18.404 19.000 -0.017 0.000 1.081 83 A HN 0.664 nan 8.150 nan 0.000 0.510 84 G N 2.713 111.499 108.800 -0.024 0.000 2.498 84 G HA2 0.672 4.639 3.960 0.013 0.000 0.312 84 G HA3 0.672 4.639 3.960 0.013 0.000 0.312 84 G C -2.902 171.983 174.900 -0.025 0.000 1.230 84 G CA -1.587 43.497 45.100 -0.026 0.000 0.968 84 G HN 0.526 nan 8.290 nan 0.000 0.481 85 P HA 0.158 nan 4.420 nan 0.000 0.263 85 P C -0.347 176.937 177.300 -0.026 0.000 1.195 85 P CA -0.117 62.970 63.100 -0.021 0.000 0.762 85 P CB 0.751 32.439 31.700 -0.019 0.000 0.799 86 R N 3.235 123.721 120.500 -0.023 0.000 2.205 86 R HA 0.123 4.471 4.340 0.013 0.000 0.342 86 R C 0.194 176.479 176.300 -0.024 0.000 1.058 86 R CA -0.337 55.746 56.100 -0.028 0.000 0.904 86 R CB 0.182 30.467 30.300 -0.026 0.000 1.089 86 R HN 0.471 nan 8.270 nan 0.000 0.471 87 Q N 3.339 123.121 119.800 -0.030 0.000 2.263 87 Q HA -0.060 4.288 4.340 0.013 0.000 0.289 87 Q C -0.115 175.874 176.000 -0.019 0.000 1.061 87 Q CA 0.945 56.733 55.803 -0.025 0.000 0.927 87 Q CB 0.994 29.711 28.738 -0.036 0.000 1.154 87 Q HN 0.400 nan 8.270 nan 0.000 0.378 88 K N 2.624 123.018 120.400 -0.010 0.000 2.632 88 K HA 0.415 4.743 4.320 0.013 0.000 0.267 88 K C -2.159 174.439 176.600 -0.004 0.000 1.028 88 K CA -1.914 54.369 56.287 -0.006 0.000 1.045 88 K CB 0.231 32.730 32.500 -0.002 0.000 1.400 88 K HN 0.419 nan 8.250 nan 0.000 0.522 89 P HA 0.023 nan 4.420 nan 0.000 0.267 89 P C -0.204 177.099 177.300 0.004 0.000 1.209 89 P CA 0.472 63.572 63.100 0.001 0.000 0.763 89 P CB 0.062 31.762 31.700 0.001 0.000 0.816 90 G N 2.447 111.251 108.800 0.005 0.000 2.289 90 G HA2 -0.193 3.775 3.960 0.013 0.000 0.280 90 G HA3 -0.193 3.775 3.960 0.013 0.000 0.280 90 G C -0.067 174.841 174.900 0.013 0.000 1.089 90 G CA -0.524 44.582 45.100 0.009 0.000 0.939 90 G HN 0.556 nan 8.290 nan 0.000 0.499 91 Q N 0.893 120.700 119.800 0.011 0.000 2.348 91 Q HA 0.382 4.730 4.340 0.013 0.000 0.251 91 Q C 1.138 177.151 176.000 0.022 0.000 1.113 91 Q CA 0.676 56.487 55.803 0.014 0.000 0.902 91 Q CB 0.754 29.494 28.738 0.004 0.000 1.333 91 Q HN 0.840 nan 8.270 nan 0.000 0.457 92 S N 2.220 117.937 115.700 0.028 0.000 2.646 92 S HA 0.409 4.887 4.470 0.013 0.000 0.273 92 S C 1.154 175.779 174.600 0.041 0.000 1.168 92 S CA -0.740 57.480 58.200 0.034 0.000 1.013 92 S CB 1.539 64.760 63.200 0.034 0.000 1.098 92 S HN 0.497 nan 8.310 nan 0.000 0.544 93 R N -0.692 119.837 120.500 0.048 0.000 2.056 93 R HA 0.055 4.402 4.340 0.013 0.000 0.227 93 R C 2.213 178.564 176.300 0.085 0.000 1.149 93 R CA 0.821 56.954 56.100 0.056 0.000 0.937 93 R CB -1.314 29.019 30.300 0.055 0.000 0.835 93 R HN 0.543 nan 8.270 nan 0.000 0.430 94 L N 2.148 123.432 121.223 0.102 0.000 2.263 94 L HA -0.186 4.162 4.340 0.013 0.000 0.216 94 L C 2.164 179.137 176.870 0.171 0.000 1.111 94 L CA 1.732 56.669 54.840 0.163 0.000 0.773 94 L CB -0.494 41.626 42.059 0.100 0.000 0.906 94 L HN 0.269 nan 8.230 nan 0.000 0.439 95 E N -1.288 118.973 120.200 0.102 0.000 2.112 95 E HA -0.208 4.149 4.350 0.013 0.000 0.190 95 E C 2.116 178.765 176.600 0.082 0.000 0.979 95 E CA 0.887 57.338 56.400 0.086 0.000 0.814 95 E CB -0.129 29.601 29.700 0.051 0.000 0.762 95 E HN 0.432 nan 8.360 nan 0.000 0.460 96 L N 0.450 121.710 121.223 0.062 0.000 2.072 96 L HA -0.059 4.289 4.340 0.013 0.000 0.205 96 L C 2.122 179.004 176.870 0.020 0.000 1.079 96 L CA 1.185 56.043 54.840 0.031 0.000 0.752 96 L CB -0.239 41.827 42.059 0.012 0.000 0.906 96 L HN 0.050 nan 8.230 nan 0.000 0.436 97 V N 0.254 120.188 119.914 0.033 0.000 2.407 97 V HA -0.172 3.955 4.120 0.013 0.000 0.248 97 V C 2.626 178.649 176.094 -0.119 0.000 1.055 97 V CA 1.662 63.909 62.300 -0.088 0.000 1.049 97 V CB -1.768 30.006 31.823 -0.081 0.000 0.662 97 V HN 0.611 nan 8.190 nan 0.000 0.455 98 G N -0.222 108.688 108.800 0.184 0.000 2.421 98 G HA2 -0.197 3.771 3.960 0.013 0.000 0.216 98 G HA3 -0.197 3.771 3.960 0.013 0.000 0.216 98 G C 1.798 176.773 174.900 0.125 0.000 1.171 98 G CA 1.120 46.401 45.100 0.301 0.000 0.775 98 G HN 0.595 nan 8.290 nan 0.000 0.543 99 A N 0.480 123.344 122.820 0.073 0.000 1.859 99 A HA -0.136 4.192 4.320 0.013 0.000 0.217 99 A C 2.519 180.109 177.584 0.010 0.000 1.198 99 A CA 2.855 54.914 52.037 0.036 0.000 0.629 99 A CB -1.376 17.636 19.000 0.021 0.000 0.830 99 A HN 0.315 nan 8.150 nan 0.000 0.446 100 T N -0.149 114.394 114.554 -0.019 0.000 2.570 100 T HA -0.202 4.155 4.350 0.013 0.000 0.266 100 T C 1.848 176.522 174.700 -0.044 0.000 1.071 100 T CA 2.075 64.148 62.100 -0.044 0.000 1.172 100 T CB -0.770 68.052 68.868 -0.076 0.000 0.864 100 T HN 0.174 nan 8.240 nan 0.000 0.421 101 V N 2.483 122.360 119.914 -0.062 0.000 2.546 101 V HA -0.216 3.912 4.120 0.013 0.000 0.254 101 V C 2.393 178.516 176.094 0.048 0.000 1.076 101 V CA 1.577 63.867 62.300 -0.017 0.000 1.087 101 V CB -0.710 31.119 31.823 0.009 0.000 0.674 101 V HN 0.449 nan 8.190 nan 0.000 0.470 102 N N 0.275 119.006 118.700 0.052 0.000 2.135 102 N HA -0.029 4.719 4.740 0.013 0.000 0.186 102 N C 1.782 177.308 175.510 0.026 0.000 1.027 102 N CA 1.549 54.631 53.050 0.053 0.000 0.849 102 N CB -0.268 38.251 38.487 0.053 0.000 1.002 102 N HN 0.447 nan 8.380 nan 0.000 0.425 103 I N 1.119 121.694 120.570 0.008 0.000 2.163 103 I HA -0.257 3.921 4.170 0.013 0.000 0.243 103 I C 2.160 178.267 176.117 -0.017 0.000 1.085 103 I CA 0.993 62.290 61.300 -0.006 0.000 1.347 103 I CB -0.550 37.442 38.000 -0.014 0.000 1.044 103 I HN 0.068 nan 8.210 nan 0.000 0.408 104 L N 0.869 122.074 121.223 -0.031 0.000 1.989 104 L HA -0.232 4.116 4.340 0.013 0.000 0.211 104 L C 2.632 179.475 176.870 -0.045 0.000 1.071 104 L CA 1.599 56.404 54.840 -0.058 0.000 0.749 104 L CB -0.700 41.298 42.059 -0.102 0.000 0.890 104 L HN 0.207 nan 8.230 nan 0.000 0.431 105 K N 0.461 120.857 120.400 -0.007 0.000 2.442 105 K HA -0.134 4.194 4.320 0.013 0.000 0.199 105 K C 1.630 178.236 176.600 0.010 0.000 1.044 105 K CA 1.309 57.608 56.287 0.020 0.000 0.941 105 K CB -0.075 32.472 32.500 0.079 0.000 0.759 105 K HN 0.326 nan 8.250 nan 0.000 0.472 106 A N 0.223 123.044 122.820 0.003 0.000 1.862 106 A HA 0.118 4.446 4.320 0.013 0.000 0.211 106 A C 2.084 179.665 177.584 -0.005 0.000 1.220 106 A CA 0.867 52.906 52.037 0.003 0.000 0.616 106 A CB -0.477 18.525 19.000 0.005 0.000 0.878 106 A HN 0.224 nan 8.150 nan 0.000 0.453 107 I N -0.066 120.497 120.570 -0.011 0.000 2.099 107 I HA -0.297 3.881 4.170 0.013 0.000 0.239 107 I C 2.706 178.815 176.117 -0.013 0.000 1.066 107 I CA 1.357 62.652 61.300 -0.008 0.000 1.324 107 I CB -0.510 37.484 38.000 -0.010 0.000 1.037 107 I HN 0.266 nan 8.210 nan 0.000 0.401 108 M N 0.326 119.902 119.600 -0.041 0.000 2.286 108 M HA -0.146 4.341 4.480 0.013 0.000 0.262 108 M C 0.087 176.352 176.300 -0.058 0.000 1.071 108 M CA 2.273 57.527 55.300 -0.077 0.000 1.091 108 M CB -2.879 29.639 32.600 -0.137 0.000 1.260 108 M HN -0.003 nan 8.290 nan 0.000 0.442 109 P HA -0.165 nan 4.420 nan 0.000 0.217 109 P C 1.274 178.566 177.300 -0.013 0.000 1.158 109 P CA 1.519 64.598 63.100 -0.034 0.000 0.887 109 P CB -0.193 31.496 31.700 -0.018 0.000 0.792 110 N N -1.381 117.317 118.700 -0.003 0.000 2.244 110 N HA -0.102 4.646 4.740 0.013 0.000 0.183 110 N C 1.565 177.088 175.510 0.022 0.000 1.016 110 N CA 0.702 53.758 53.050 0.009 0.000 0.866 110 N CB -1.013 37.479 38.487 0.009 0.000 0.980 110 N HN 0.050 nan 8.380 nan 0.000 0.430 111 L N 0.672 121.914 121.223 0.031 0.000 2.005 111 L HA -0.042 4.305 4.340 0.013 0.000 0.207 111 L C 2.071 179.013 176.870 0.120 0.000 1.072 111 L CA 1.198 56.083 54.840 0.075 0.000 0.744 111 L CB -0.765 41.355 42.059 0.101 0.000 0.895 111 L HN -0.100 nan 8.230 nan 0.000 0.433 112 V N 0.763 120.728 119.914 0.086 0.000 2.392 112 V HA -0.323 3.805 4.120 0.013 0.000 0.249 112 V C 2.593 178.732 176.094 0.075 0.000 1.059 112 V CA 2.103 64.460 62.300 0.095 0.000 1.051 112 V CB -0.961 30.820 31.823 -0.069 0.000 0.658 112 V HN 0.648 nan 8.190 nan 0.000 0.455 113 K N -0.385 120.038 120.400 0.039 0.000 2.288 113 K HA -0.064 4.264 4.320 0.013 0.000 0.201 113 K C 1.915 178.535 176.600 0.034 0.000 1.048 113 K CA 1.335 57.639 56.287 0.028 0.000 0.956 113 K CB -0.046 32.463 32.500 0.015 0.000 0.746 113 K HN 0.331 nan 8.250 nan 0.000 0.461 114 V N 0.741 120.680 119.914 0.042 0.000 2.725 114 V HA 0.133 4.260 4.120 0.013 0.000 0.247 114 V C 0.772 176.886 176.094 0.033 0.000 1.058 114 V CA 1.158 63.477 62.300 0.032 0.000 1.080 114 V CB 0.483 32.322 31.823 0.027 0.000 0.713 114 V HN 0.483 nan 8.190 nan 0.000 0.465 115 A N 0.448 123.305 122.820 0.062 0.000 3.127 115 A HA 0.546 4.874 4.320 0.013 0.000 0.319 115 A C -1.927 175.729 177.584 0.120 0.000 1.104 115 A CA -0.589 51.477 52.037 0.049 0.000 0.802 115 A CB 0.592 19.583 19.000 -0.015 0.000 1.193 115 A HN 0.238 nan 8.150 nan 0.000 0.479 116 P HA 0.010 nan 4.420 nan 0.000 0.240 116 P C 0.127 177.502 177.300 0.126 0.000 1.190 116 P CA 0.738 63.911 63.100 0.121 0.000 0.781 116 P CB 0.426 32.163 31.700 0.062 0.000 0.931 117 N N -0.472 118.278 118.700 0.084 0.000 2.187 117 N HA 0.171 4.919 4.740 0.013 0.000 0.212 117 N C 0.640 176.169 175.510 0.031 0.000 1.152 117 N CA -0.131 52.956 53.050 0.062 0.000 0.872 117 N CB 0.555 39.061 38.487 0.033 0.000 1.025 117 N HN 0.069 nan 8.380 nan 0.000 0.514 118 A N 0.955 123.759 122.820 -0.027 0.000 2.386 118 A HA 0.317 4.645 4.320 0.013 0.000 0.246 118 A C 0.452 177.969 177.584 -0.112 0.000 1.089 118 A CA -0.064 51.870 52.037 -0.171 0.000 0.790 118 A CB 0.343 19.077 19.000 -0.443 0.000 1.042 118 A HN 0.019 nan 8.150 nan 0.000 0.497 119 I N -0.153 120.351 120.570 -0.110 0.000 2.662 119 I HA 0.232 4.409 4.170 0.013 0.000 0.291 119 I C -0.657 175.349 176.117 -0.185 0.000 1.046 119 I CA -0.160 61.142 61.300 0.004 0.000 1.361 119 I CB 0.075 38.130 38.000 0.092 0.000 1.429 119 I HN 0.471 nan 8.210 nan 0.000 0.558 120 Y N 4.640 124.854 120.300 -0.143 0.000 2.326 120 Y HA 0.467 5.026 4.550 0.014 0.000 0.331 120 Y C 0.267 175.873 175.900 -0.491 0.000 0.962 120 Y CA -0.576 57.383 58.100 -0.235 0.000 1.167 120 Y CB 1.730 40.092 38.460 -0.163 0.000 1.148 120 Y HN 0.464 nan 8.280 nan 0.000 0.463 121 M N 4.907 124.229 119.600 -0.463 0.000 2.238 121 M HA 0.607 5.094 4.480 0.013 0.000 0.350 121 M C -1.908 174.216 176.300 -0.295 0.000 1.138 121 M CA -0.621 54.268 55.300 -0.685 0.000 1.040 121 M CB 0.768 32.951 32.600 -0.696 0.000 1.639 121 M HN 0.637 nan 8.290 nan 0.000 0.451 122 L N 5.490 126.576 121.223 -0.228 0.000 2.331 122 L HA 0.458 4.806 4.340 0.013 0.000 0.275 122 L C 0.239 177.059 176.870 -0.083 0.000 1.022 122 L CA 0.116 54.887 54.840 -0.115 0.000 0.812 122 L CB 1.749 43.757 42.059 -0.086 0.000 1.257 122 L HN 0.833 nan 8.230 nan 0.000 0.435 123 I N -0.949 119.588 120.570 -0.054 0.000 4.624 123 I HA 0.052 4.230 4.170 0.013 0.000 0.327 123 I C 0.208 176.319 176.117 -0.011 0.000 1.295 123 I CA 0.190 61.473 61.300 -0.029 0.000 1.267 123 I CB 0.735 38.717 38.000 -0.029 0.000 1.249 123 I HN 0.612 nan 8.210 nan 0.000 0.440 124 T N 3.869 118.408 114.554 -0.024 0.000 2.867 124 T HA -0.105 4.253 4.350 0.013 0.000 0.290 124 T C 0.245 174.938 174.700 -0.011 0.000 1.025 124 T CA 0.488 62.574 62.100 -0.023 0.000 1.146 124 T CB -0.119 68.727 68.868 -0.036 0.000 1.024 124 T HN 0.296 nan 8.240 nan 0.000 0.519 125 N N 4.139 122.833 118.700 -0.010 0.000 2.421 125 N HA 0.257 5.004 4.740 0.013 0.000 0.285 125 N C -2.890 172.604 175.510 -0.027 0.000 1.027 125 N CA -2.016 51.031 53.050 -0.004 0.000 0.918 125 N CB 1.833 40.313 38.487 -0.010 0.000 1.152 125 N HN 0.234 nan 8.380 nan 0.000 0.485 126 P HA 0.055 nan 4.420 nan 0.000 0.293 126 P C 0.934 178.241 177.300 0.013 0.000 1.300 126 P CA -0.422 62.674 63.100 -0.007 0.000 0.792 126 P CB 1.975 33.663 31.700 -0.020 0.000 0.925 127 V N 3.292 123.247 119.914 0.070 0.000 2.407 127 V HA -0.211 3.917 4.120 0.013 0.000 0.248 127 V C 1.477 177.589 176.094 0.030 0.000 1.055 127 V CA 2.210 64.543 62.300 0.055 0.000 1.049 127 V CB -0.699 31.175 31.823 0.085 0.000 0.662 127 V HN 0.449 nan 8.190 nan 0.000 0.455 128 D N 0.048 120.472 120.400 0.041 0.000 2.117 128 D HA -0.109 4.539 4.640 0.013 0.000 0.198 128 D C 2.036 178.341 176.300 0.008 0.000 0.982 128 D CA 1.863 55.877 54.000 0.025 0.000 0.828 128 D CB -0.141 40.672 40.800 0.023 0.000 0.967 128 D HN 0.529 nan 8.370 nan 0.000 0.464 129 I N 1.374 121.933 120.570 -0.017 0.000 2.546 129 I HA -0.137 4.041 4.170 0.013 0.000 0.255 129 I C 2.579 178.672 176.117 -0.040 0.000 1.163 129 I CA 0.509 61.783 61.300 -0.042 0.000 1.457 129 I CB -0.186 37.763 38.000 -0.086 0.000 1.092 129 I HN -0.107 nan 8.210 nan 0.000 0.434 130 A N 0.828 123.618 122.820 -0.050 0.000 1.873 130 A HA -0.167 4.161 4.320 0.013 0.000 0.215 130 A C 2.407 179.945 177.584 -0.076 0.000 1.186 130 A CA 2.290 54.281 52.037 -0.076 0.000 0.616 130 A CB -1.090 17.874 19.000 -0.060 0.000 0.823 130 A HN 0.340 nan 8.150 nan 0.000 0.442 131 T N -1.232 113.300 114.554 -0.036 0.000 2.759 131 T HA -0.177 4.181 4.350 0.013 0.000 0.269 131 T C 1.832 176.506 174.700 -0.043 0.000 1.042 131 T CA 1.960 64.037 62.100 -0.038 0.000 1.140 131 T CB -0.420 68.451 68.868 0.006 0.000 0.864 131 T HN 0.749 nan 8.240 nan 0.000 0.455 132 H N 0.643 119.648 119.070 -0.107 0.000 2.270 132 H HA -0.008 4.555 4.556 0.012 0.000 0.299 132 H C 2.165 177.362 175.328 -0.218 0.000 1.077 132 H CA 1.587 57.568 56.048 -0.112 0.000 1.294 132 H CB -0.564 29.160 29.762 -0.064 0.000 1.371 132 H HN 0.076 nan 8.280 nan 0.000 0.491 133 V N 0.841 120.642 119.914 -0.187 0.000 2.287 133 V HA -0.317 3.811 4.120 0.013 0.000 0.248 133 V C 2.718 178.471 176.094 -0.568 0.000 1.053 133 V CA 1.875 63.823 62.300 -0.586 0.000 1.027 133 V CB -1.317 30.214 31.823 -0.487 0.000 0.646 133 V HN 0.707 nan 8.190 nan 0.000 0.447 134 A N -0.914 121.698 122.820 -0.345 0.000 1.883 134 A HA -0.311 4.016 4.320 0.013 0.000 0.217 134 A C 2.231 179.632 177.584 -0.306 0.000 1.186 134 A CA 2.193 54.050 52.037 -0.300 0.000 0.624 134 A CB -0.647 18.217 19.000 -0.227 0.000 0.822 134 A HN 0.534 nan 8.150 nan 0.000 0.444 135 Q N 0.018 119.653 119.800 -0.275 0.000 1.927 135 Q HA -0.238 4.110 4.340 0.013 0.000 0.210 135 Q C 2.031 177.878 176.000 -0.255 0.000 1.001 135 Q CA 2.113 57.772 55.803 -0.240 0.000 0.862 135 Q CB -0.395 28.218 28.738 -0.208 0.000 0.934 135 Q HN 0.590 nan 8.270 nan 0.000 0.420 136 K N 0.519 120.723 120.400 -0.327 0.000 2.032 136 K HA -0.220 4.108 4.320 0.013 0.000 0.218 136 K C 2.241 178.742 176.600 -0.164 0.000 1.054 136 K CA 1.214 57.358 56.287 -0.237 0.000 0.941 136 K CB -1.037 31.319 32.500 -0.242 0.000 0.720 136 K HN 0.224 nan 8.250 nan 0.000 0.449 137 L N 1.526 122.585 121.223 -0.274 0.000 2.064 137 L HA -0.234 4.113 4.340 0.013 0.000 0.216 137 L C 2.434 179.232 176.870 -0.119 0.000 1.077 137 L CA 2.609 57.345 54.840 -0.172 0.000 0.766 137 L CB -1.212 40.666 42.059 -0.302 0.000 0.890 137 L HN 0.534 nan 8.230 nan 0.000 0.435 138 T N -5.017 109.437 114.554 -0.167 0.000 3.044 138 T HA 0.265 4.623 4.350 0.013 0.000 0.255 138 T C 1.565 176.200 174.700 -0.109 0.000 1.073 138 T CA 0.539 62.547 62.100 -0.152 0.000 1.125 138 T CB -0.252 68.478 68.868 -0.230 0.000 0.908 138 T HN 0.570 nan 8.240 nan 0.000 0.480 139 G N 1.648 110.387 108.800 -0.103 0.000 2.155 139 G HA2 -0.228 3.739 3.960 0.013 0.000 0.257 139 G HA3 -0.228 3.739 3.960 0.013 0.000 0.257 139 G C 0.046 174.905 174.900 -0.068 0.000 0.983 139 G CA 0.215 45.273 45.100 -0.070 0.000 0.676 139 G HN 0.642 nan 8.290 nan 0.000 0.528 140 L N 0.981 122.146 121.223 -0.098 0.000 2.499 140 L HA 0.158 4.506 4.340 0.013 0.000 0.273 140 L C -1.258 175.584 176.870 -0.045 0.000 1.195 140 L CA -1.347 53.446 54.840 -0.078 0.000 0.882 140 L CB 0.277 42.258 42.059 -0.130 0.000 1.133 140 L HN -0.046 nan 8.230 nan 0.000 0.483 141 P HA -0.127 nan 4.420 nan 0.000 0.263 141 P C 0.143 177.445 177.300 0.004 0.000 1.162 141 P CA 0.417 63.517 63.100 -0.001 0.000 0.758 141 P CB 0.505 32.214 31.700 0.016 0.000 0.773 142 E N 2.343 122.544 120.200 0.002 0.000 2.204 142 E HA -0.203 4.154 4.350 0.013 0.000 0.195 142 E C 1.666 178.287 176.600 0.035 0.000 0.990 142 E CA 1.183 57.587 56.400 0.008 0.000 0.821 142 E CB -0.513 29.189 29.700 0.004 0.000 0.750 142 E HN 0.552 nan 8.360 nan 0.000 0.477 143 N N 0.313 119.034 118.700 0.036 0.000 2.396 143 N HA -0.204 4.544 4.740 0.013 0.000 0.180 143 N C 1.531 177.107 175.510 0.110 0.000 1.028 143 N CA 0.846 53.925 53.050 0.048 0.000 0.893 143 N CB -0.049 38.454 38.487 0.027 0.000 0.967 143 N HN 0.239 nan 8.380 nan 0.000 0.440 144 Q N 0.065 119.936 119.800 0.118 0.000 2.432 144 Q HA 0.264 4.612 4.340 0.013 0.000 0.205 144 Q C 0.050 176.191 176.000 0.236 0.000 0.945 144 Q CA 0.238 56.142 55.803 0.169 0.000 0.924 144 Q CB 0.426 29.245 28.738 0.135 0.000 1.016 144 Q HN 0.455 nan 8.270 nan 0.000 0.503 145 I N 0.246 120.945 120.570 0.215 0.000 2.548 145 I HA 0.364 4.542 4.170 0.013 0.000 0.287 145 I C -1.645 174.596 176.117 0.207 0.000 1.103 145 I CA -1.035 60.343 61.300 0.128 0.000 1.049 145 I CB 1.076 39.069 38.000 -0.012 0.000 1.232 145 I HN -0.029 nan 8.210 nan 0.000 0.429 146 F N 5.213 125.167 119.950 0.008 0.000 2.711 146 F HA 0.966 5.499 4.527 0.011 0.000 0.313 146 F C -0.463 175.327 175.800 -0.016 0.000 1.141 146 F CA -0.846 57.144 58.000 -0.016 0.000 0.941 146 F CB 0.926 39.911 39.000 -0.026 0.000 1.349 146 F HN 0.437 nan 8.300 nan 0.000 0.464 147 G N -0.406 108.479 108.800 0.141 0.000 2.537 147 G HA2 0.456 4.424 3.960 0.013 0.000 0.308 147 G HA3 0.456 4.424 3.960 0.013 0.000 0.308 147 G C 0.064 175.012 174.900 0.080 0.000 1.237 147 G CA -0.497 44.615 45.100 0.019 0.000 0.968 147 G HN 1.097 nan 8.290 nan 0.000 0.481 148 S N -0.162 115.541 115.700 0.005 0.000 2.500 148 S HA 0.172 4.649 4.470 0.013 0.000 0.239 148 S C 1.893 176.450 174.600 -0.072 0.000 0.989 148 S CA 0.882 59.079 58.200 -0.004 0.000 0.951 148 S CB -0.820 62.357 63.200 -0.039 0.000 0.759 148 S HN 2.270 nan 8.310 nan 0.000 0.523 149 G N 1.894 110.638 108.800 -0.095 0.000 2.602 149 G HA2 -0.372 3.596 3.960 0.013 0.000 0.306 149 G HA3 -0.372 3.596 3.960 0.013 0.000 0.306 149 G C 0.547 175.251 174.900 -0.327 0.000 1.301 149 G CA 1.030 46.041 45.100 -0.148 0.000 0.974 149 G HN 1.113 nan 8.290 nan 0.000 0.547 150 T N -0.882 113.547 114.554 -0.209 0.000 3.244 150 T HA 0.256 4.614 4.350 0.013 0.000 0.254 150 T C 1.513 176.150 174.700 -0.106 0.000 1.024 150 T CA 0.862 62.853 62.100 -0.181 0.000 0.920 150 T CB 0.240 69.071 68.868 -0.062 0.000 1.042 150 T HN 0.615 nan 8.240 nan 0.000 0.572 151 N N 2.203 120.840 118.700 -0.105 0.000 2.000 151 N HA -0.122 4.626 4.740 0.013 0.000 0.198 151 N C 1.667 177.162 175.510 -0.026 0.000 1.057 151 N CA 1.478 54.502 53.050 -0.044 0.000 0.858 151 N CB -0.685 37.781 38.487 -0.035 0.000 1.057 151 N HN 0.370 nan 8.380 nan 0.000 0.423 152 L N 0.536 121.734 121.223 -0.041 0.000 2.129 152 L HA -0.150 4.198 4.340 0.013 0.000 0.212 152 L C 1.078 177.960 176.870 0.020 0.000 1.087 152 L CA 1.977 56.812 54.840 -0.008 0.000 0.757 152 L CB -0.707 41.350 42.059 -0.003 0.000 0.896 152 L HN 0.228 nan 8.230 nan 0.000 0.434 153 D N -1.651 118.763 120.400 0.023 0.000 2.213 153 D HA -0.067 4.581 4.640 0.013 0.000 0.205 153 D C 2.188 178.513 176.300 0.042 0.000 0.961 153 D CA 1.075 55.118 54.000 0.072 0.000 0.853 153 D CB 0.118 40.999 40.800 0.134 0.000 0.967 153 D HN 0.292 nan 8.370 nan 0.000 0.496 154 S N 0.405 116.110 115.700 0.008 0.000 2.383 154 S HA -0.130 4.347 4.470 0.013 0.000 0.227 154 S C 2.100 176.697 174.600 -0.005 0.000 1.026 154 S CA 0.899 59.087 58.200 -0.020 0.000 0.981 154 S CB -0.257 62.962 63.200 0.032 0.000 0.818 154 S HN 0.347 nan 8.310 nan 0.000 0.472 155 A N 2.222 125.053 122.820 0.019 0.000 1.858 155 A HA -0.118 4.209 4.320 0.013 0.000 0.216 155 A C 2.133 179.759 177.584 0.071 0.000 1.190 155 A CA 1.801 53.857 52.037 0.031 0.000 0.617 155 A CB -0.588 18.424 19.000 0.021 0.000 0.827 155 A HN 0.319 nan 8.150 nan 0.000 0.443 156 R N -0.302 120.244 120.500 0.076 0.000 2.081 156 R HA -0.070 4.278 4.340 0.013 0.000 0.235 156 R C 1.964 178.358 176.300 0.156 0.000 1.131 156 R CA 1.706 57.879 56.100 0.121 0.000 0.960 156 R CB -1.110 29.250 30.300 0.101 0.000 0.856 156 R HN 0.510 nan 8.270 nan 0.000 0.436 157 L N 0.360 121.645 121.223 0.104 0.000 1.989 157 L HA -0.184 4.164 4.340 0.013 0.000 0.211 157 L C 2.269 179.178 176.870 0.066 0.000 1.071 157 L CA 1.847 56.739 54.840 0.088 0.000 0.749 157 L CB -0.319 41.730 42.059 -0.017 0.000 0.890 157 L HN 0.118 nan 8.230 nan 0.000 0.431 158 R N -1.234 119.277 120.500 0.018 0.000 2.094 158 R HA -0.254 4.093 4.340 0.013 0.000 0.239 158 R C 2.284 178.586 176.300 0.003 0.000 1.137 158 R CA 2.180 58.266 56.100 -0.024 0.000 0.943 158 R CB -0.921 29.341 30.300 -0.064 0.000 0.850 158 R HN 0.379 nan 8.270 nan 0.000 0.433 159 F N 1.432 121.359 119.950 -0.037 0.000 2.154 159 F HA -0.207 4.327 4.527 0.012 0.000 0.301 159 F C 1.883 177.680 175.800 -0.006 0.000 1.087 159 F CA 1.512 59.497 58.000 -0.024 0.000 1.274 159 F CB -0.110 38.884 39.000 -0.009 0.000 1.009 159 F HN -0.045 nan 8.300 nan 0.000 0.485 160 L N -0.678 120.577 121.223 0.054 0.000 2.156 160 L HA -0.164 4.184 4.340 0.013 0.000 0.208 160 L C 2.269 179.097 176.870 -0.070 0.000 1.095 160 L CA 0.836 55.676 54.840 -0.000 0.000 0.770 160 L CB -0.494 41.632 42.059 0.112 0.000 0.914 160 L HN 0.154 nan 8.230 nan 0.000 0.439 161 I N -0.112 120.423 120.570 -0.058 0.000 2.133 161 I HA -0.261 3.917 4.170 0.013 0.000 0.238 161 I C 2.834 178.840 176.117 -0.184 0.000 1.074 161 I CA 1.235 62.478 61.300 -0.096 0.000 1.342 161 I CB -0.657 37.296 38.000 -0.078 0.000 1.053 161 I HN 0.151 nan 8.210 nan 0.000 0.404 162 A N 0.491 123.167 122.820 -0.240 0.000 1.894 162 A HA -0.356 3.972 4.320 0.013 0.000 0.220 162 A C 2.283 179.701 177.584 -0.276 0.000 1.237 162 A CA 2.285 54.151 52.037 -0.285 0.000 0.660 162 A CB -0.960 17.839 19.000 -0.335 0.000 0.835 162 A HN 0.511 nan 8.150 nan 0.000 0.461 163 Q N -1.253 118.311 119.800 -0.393 0.000 2.112 163 Q HA -0.246 4.101 4.340 0.013 0.000 0.206 163 Q C 2.299 178.251 176.000 -0.080 0.000 0.987 163 Q CA 1.793 57.430 55.803 -0.276 0.000 0.858 163 Q CB -0.506 28.018 28.738 -0.355 0.000 0.905 163 Q HN 0.816 nan 8.270 nan 0.000 0.420 164 Q N 0.305 120.069 119.800 -0.060 0.000 2.020 164 Q HA -0.119 4.229 4.340 0.013 0.000 0.202 164 Q C 1.996 178.093 176.000 0.162 0.000 0.982 164 Q CA 2.289 58.108 55.803 0.028 0.000 0.838 164 Q CB -0.232 28.506 28.738 0.000 0.000 0.899 164 Q HN 0.580 nan 8.270 nan 0.000 0.423 165 T N -3.018 111.564 114.554 0.047 0.000 3.035 165 T HA 0.143 4.501 4.350 0.013 0.000 0.268 165 T C 1.280 175.863 174.700 -0.195 0.000 1.109 165 T CA 0.951 63.068 62.100 0.027 0.000 1.119 165 T CB -0.243 68.500 68.868 -0.208 0.000 0.900 165 T HN 0.520 nan 8.240 nan 0.000 0.503 166 G N 0.493 109.264 108.800 -0.048 0.000 2.160 166 G HA2 -0.157 3.810 3.960 0.013 0.000 0.244 166 G HA3 -0.157 3.810 3.960 0.013 0.000 0.244 166 G C -0.085 174.760 174.900 -0.092 0.000 1.022 166 G CA -0.028 45.038 45.100 -0.057 0.000 0.741 166 G HN 0.687 nan 8.290 nan 0.000 0.508 167 V N 0.748 120.598 119.914 -0.106 0.000 2.628 167 V HA 0.466 4.594 4.120 0.013 0.000 0.306 167 V C 0.831 176.859 176.094 -0.110 0.000 1.045 167 V CA -1.185 61.058 62.300 -0.094 0.000 0.905 167 V CB 1.839 33.558 31.823 -0.173 0.000 0.997 167 V HN 0.462 nan 8.190 nan 0.000 0.436 168 N N 2.134 120.791 118.700 -0.071 0.000 2.441 168 N HA 0.000 4.748 4.740 0.013 0.000 0.251 168 N C 1.165 176.615 175.510 -0.099 0.000 1.242 168 N CA 0.067 53.078 53.050 -0.064 0.000 0.898 168 N CB 1.749 40.221 38.487 -0.026 0.000 1.100 168 N HN 0.422 nan 8.380 nan 0.000 0.443 169 V N 3.911 123.780 119.914 -0.075 0.000 2.453 169 V HA -0.230 3.898 4.120 0.013 0.000 0.252 169 V C 1.961 177.990 176.094 -0.109 0.000 1.068 169 V CA 1.705 63.963 62.300 -0.070 0.000 1.070 169 V CB -0.484 31.380 31.823 0.067 0.000 0.664 169 V HN 0.685 nan 8.190 nan 0.000 0.461 170 K N 0.369 120.721 120.400 -0.081 0.000 2.486 170 K HA 0.014 4.341 4.320 0.013 0.000 0.194 170 K C 0.993 177.494 176.600 -0.165 0.000 1.033 170 K CA 0.929 57.161 56.287 -0.091 0.000 1.004 170 K CB -0.203 32.285 32.500 -0.020 0.000 0.798 170 K HN 0.603 nan 8.250 nan 0.000 0.495 171 N N 0.134 118.716 118.700 -0.196 0.000 2.204 171 N HA 0.052 4.800 4.740 0.013 0.000 0.219 171 N C -1.007 174.292 175.510 -0.351 0.000 1.151 171 N CA -0.253 52.692 53.050 -0.174 0.000 0.867 171 N CB 1.100 39.561 38.487 -0.044 0.000 1.043 171 N HN -0.165 nan 8.380 nan 0.000 0.516 172 V N 1.092 120.687 119.914 -0.532 0.000 2.532 172 V HA 0.264 4.392 4.120 0.013 0.000 0.295 172 V C -0.335 175.317 176.094 -0.738 0.000 1.041 172 V CA -0.577 61.440 62.300 -0.471 0.000 0.926 172 V CB 1.402 33.033 31.823 -0.320 0.000 0.992 172 V HN 0.304 nan 8.190 nan 0.000 0.457 173 H N 3.237 122.207 119.070 -0.167 0.000 2.917 173 H HA 0.678 5.241 4.556 0.012 0.000 0.279 173 H C -0.327 174.818 175.328 -0.305 0.000 1.211 173 H CA -0.109 55.800 56.048 -0.232 0.000 1.534 173 H CB 1.686 31.335 29.762 -0.188 0.000 1.581 173 H HN 0.782 nan 8.280 nan 0.000 0.510 174 A N 2.809 125.437 122.820 -0.319 0.000 2.435 174 A HA 0.686 5.013 4.320 0.013 0.000 0.304 174 A C -1.748 175.547 177.584 -0.481 0.000 1.064 174 A CA -0.630 51.207 52.037 -0.334 0.000 0.727 174 A CB 1.840 20.706 19.000 -0.223 0.000 1.284 174 A HN 0.378 nan 8.150 nan 0.000 0.415 175 Y N 0.296 120.506 120.300 -0.149 0.000 2.485 175 Y HA 0.650 5.207 4.550 0.011 0.000 0.345 175 Y C 0.072 175.819 175.900 -0.254 0.000 0.998 175 Y CA -1.049 56.958 58.100 -0.154 0.000 1.059 175 Y CB 1.812 40.211 38.460 -0.101 0.000 1.234 175 Y HN 0.553 nan 8.280 nan 0.000 0.461 176 I N 2.146 122.687 120.570 -0.047 0.000 2.460 176 I HA 0.757 4.935 4.170 0.013 0.000 0.298 176 I C -0.196 175.876 176.117 -0.075 0.000 0.989 176 I CA -0.635 60.572 61.300 -0.155 0.000 1.173 176 I CB 1.546 39.445 38.000 -0.168 0.000 1.338 176 I HN 0.735 nan 8.210 nan 0.000 0.456 177 A N 3.634 126.404 122.820 -0.084 0.000 2.486 177 A HA 0.970 5.298 4.320 0.013 0.000 0.289 177 A C 0.070 177.627 177.584 -0.044 0.000 1.176 177 A CA -0.037 51.949 52.037 -0.085 0.000 0.757 177 A CB 1.161 20.105 19.000 -0.092 0.000 1.337 177 A HN 1.086 nan 8.150 nan 0.000 0.423 178 G N -0.448 108.316 108.800 -0.060 0.000 2.488 178 G HA2 -0.095 3.873 3.960 0.013 0.000 0.237 178 G HA3 -0.095 3.873 3.960 0.013 0.000 0.237 178 G C 0.002 174.909 174.900 0.011 0.000 1.209 178 G CA 0.301 45.392 45.100 -0.015 0.000 0.929 178 G HN 1.136 nan 8.290 nan 0.000 0.578 179 E N 0.450 120.674 120.200 0.041 0.000 2.313 179 E HA 0.355 4.713 4.350 0.013 0.000 0.276 179 E C 0.273 176.945 176.600 0.120 0.000 1.031 179 E CA -0.482 55.956 56.400 0.063 0.000 0.857 179 E CB 0.295 30.021 29.700 0.044 0.000 1.040 179 E HN 0.591 nan 8.360 nan 0.000 0.408 180 H N 3.788 122.867 119.070 0.015 0.000 2.944 180 H HA 0.321 4.885 4.556 0.014 0.000 0.278 180 H C 0.235 175.586 175.328 0.037 0.000 1.083 180 H CA 0.544 56.608 56.048 0.027 0.000 1.479 180 H CB 0.216 29.988 29.762 0.017 0.000 1.486 180 H HN 0.778 nan 8.280 nan 0.000 0.493 181 G N 4.699 113.512 108.800 0.021 0.000 2.174 181 G HA2 -0.233 3.735 3.960 0.013 0.000 0.070 181 G HA3 -0.233 3.735 3.960 0.013 0.000 0.070 181 G C 0.205 175.098 174.900 -0.011 0.000 1.120 181 G CA 0.125 45.180 45.100 -0.075 0.000 1.194 181 G HN 0.517 nan 8.290 nan 0.000 0.435 182 D N 0.802 121.190 120.400 -0.020 0.000 2.117 182 D HA 0.044 4.692 4.640 0.013 0.000 0.198 182 D C 2.446 178.741 176.300 -0.008 0.000 0.982 182 D CA 1.685 55.663 54.000 -0.037 0.000 0.828 182 D CB -0.188 40.588 40.800 -0.041 0.000 0.967 182 D HN 0.204 nan 8.370 nan 0.000 0.464 183 S N 0.401 116.113 115.700 0.020 0.000 2.660 183 S HA -0.015 4.463 4.470 0.013 0.000 0.223 183 S C 0.554 175.199 174.600 0.075 0.000 0.963 183 S CA -0.075 58.150 58.200 0.041 0.000 0.932 183 S CB 0.024 63.245 63.200 0.035 0.000 0.775 183 S HN 0.225 nan 8.310 nan 0.000 0.531 184 E N 1.985 122.248 120.200 0.106 0.000 2.493 184 E HA 0.039 4.397 4.350 0.013 0.000 0.255 184 E C -0.929 175.813 176.600 0.238 0.000 0.999 184 E CA 0.094 56.605 56.400 0.184 0.000 0.934 184 E CB 0.501 30.366 29.700 0.274 0.000 0.940 184 E HN 0.024 nan 8.360 nan 0.000 0.473 185 V N 7.430 127.398 119.914 0.089 0.000 2.311 185 V HA 0.247 4.375 4.120 0.013 0.000 0.275 185 V C -2.049 173.940 176.094 -0.173 0.000 1.022 185 V CA -1.863 60.439 62.300 0.004 0.000 0.830 185 V CB 1.008 32.838 31.823 0.011 0.000 1.012 185 V HN 0.598 nan 8.190 nan 0.000 0.452 186 P HA 0.245 nan 4.420 nan 0.000 0.282 186 P C 0.049 176.915 177.300 -0.723 0.000 1.274 186 P CA -0.175 62.434 63.100 -0.818 0.000 0.770 186 P CB 1.176 31.999 31.700 -1.462 0.000 0.867 187 L N 3.486 124.441 121.223 -0.447 0.000 2.912 187 L HA 0.099 4.446 4.340 0.013 0.000 0.246 187 L C 1.316 178.139 176.870 -0.078 0.000 1.371 187 L CA -0.114 54.620 54.840 -0.176 0.000 1.196 187 L CB -1.023 41.019 42.059 -0.028 0.000 1.596 187 L HN 0.449 nan 8.230 nan 0.000 0.429 188 W N 0.185 121.482 121.300 -0.004 0.000 2.279 188 W HA -0.257 4.410 4.660 0.012 0.000 0.298 188 W C 2.196 178.717 176.519 0.003 0.000 1.228 188 W CA 0.527 57.866 57.345 -0.009 0.000 1.230 188 W CB -0.071 29.386 29.460 -0.004 0.000 1.138 188 W HN 0.376 nan 8.180 nan 0.000 0.532 189 E N -0.328 120.006 120.200 0.222 0.000 2.158 189 E HA -0.095 4.263 4.350 0.013 0.000 0.191 189 E C 1.834 178.498 176.600 0.107 0.000 0.982 189 E CA 1.426 57.912 56.400 0.143 0.000 0.823 189 E CB -0.458 29.303 29.700 0.102 0.000 0.766 189 E HN 0.271 nan 8.360 nan 0.000 0.468 190 S N 0.271 116.028 115.700 0.094 0.000 2.660 190 S HA 0.398 4.876 4.470 0.013 0.000 0.227 190 S C 0.610 175.250 174.600 0.066 0.000 0.948 190 S CA -0.288 57.959 58.200 0.079 0.000 0.948 190 S CB 0.375 63.631 63.200 0.092 0.000 0.779 190 S HN 0.180 nan 8.310 nan 0.000 0.487 191 A N 2.037 124.909 122.820 0.085 0.000 2.303 191 A HA 0.745 5.073 4.320 0.013 0.000 0.317 191 A C 0.409 178.036 177.584 0.072 0.000 1.149 191 A CA -0.525 51.552 52.037 0.067 0.000 0.822 191 A CB 0.760 19.840 19.000 0.133 0.000 1.131 191 A HN 0.422 nan 8.150 nan 0.000 0.493 192 T N -1.350 113.240 114.554 0.060 0.000 2.841 192 T HA 0.731 5.088 4.350 0.013 0.000 0.296 192 T C -0.729 174.001 174.700 0.049 0.000 1.166 192 T CA -0.472 61.670 62.100 0.070 0.000 1.007 192 T CB 1.136 70.044 68.868 0.066 0.000 1.253 192 T HN 0.470 nan 8.240 nan 0.000 0.511 193 I N 1.233 121.814 120.570 0.017 0.000 2.517 193 I HA 0.517 4.694 4.170 0.013 0.000 0.280 193 I C 0.946 177.117 176.117 0.090 0.000 1.061 193 I CA -0.600 60.637 61.300 -0.106 0.000 1.091 193 I CB 1.340 38.948 38.000 -0.654 0.000 1.205 193 I HN 1.205 nan 8.210 nan 0.000 0.459 194 G N 4.069 112.958 108.800 0.147 0.000 2.305 194 G HA2 -0.109 3.859 3.960 0.013 0.000 0.287 194 G HA3 -0.109 3.859 3.960 0.013 0.000 0.287 194 G C 0.998 175.979 174.900 0.135 0.000 1.036 194 G CA 0.655 45.847 45.100 0.153 0.000 0.887 194 G HN 1.436 nan 8.290 nan 0.000 0.505 195 G N -3.064 105.796 108.800 0.100 0.000 2.317 195 G HA2 -0.088 3.880 3.960 0.013 0.000 0.227 195 G HA3 -0.088 3.880 3.960 0.013 0.000 0.227 195 G C 0.634 175.592 174.900 0.096 0.000 1.042 195 G CA 0.427 45.570 45.100 0.071 0.000 0.623 195 G HN 1.780 nan 8.290 nan 0.000 0.509 196 V N 2.475 122.485 119.914 0.161 0.000 2.614 196 V HA 0.493 4.621 4.120 0.013 0.000 0.291 196 V C -1.566 174.634 176.094 0.176 0.000 1.049 196 V CA -1.262 61.150 62.300 0.187 0.000 1.038 196 V CB 1.145 33.168 31.823 0.333 0.000 0.980 196 V HN 0.219 nan 8.190 nan 0.000 0.481 197 P HA 0.338 nan 4.420 nan 0.000 0.277 197 P C 0.711 178.103 177.300 0.152 0.000 1.240 197 P CA -0.454 62.719 63.100 0.121 0.000 0.798 197 P CB 0.656 32.412 31.700 0.093 0.000 0.979 198 M N 0.852 120.522 119.600 0.117 0.000 2.175 198 M HA -0.151 4.337 4.480 0.013 0.000 0.264 198 M C 1.737 178.099 176.300 0.104 0.000 1.063 198 M CA 2.007 57.363 55.300 0.093 0.000 1.119 198 M CB -0.581 32.052 32.600 0.055 0.000 1.377 198 M HN 0.377 nan 8.290 nan 0.000 0.415 199 S N -0.164 115.580 115.700 0.072 0.000 2.419 199 S HA -0.142 4.335 4.470 0.013 0.000 0.233 199 S C 0.848 175.490 174.600 0.070 0.000 1.016 199 S CA 1.519 59.743 58.200 0.041 0.000 0.974 199 S CB -0.552 62.666 63.200 0.030 0.000 0.786 199 S HN 0.479 nan 8.310 nan 0.000 0.492 200 D N -0.356 120.107 120.400 0.105 0.000 2.369 200 D HA 0.141 4.788 4.640 0.013 0.000 0.211 200 D C 0.202 176.576 176.300 0.123 0.000 1.077 200 D CA -0.389 53.665 54.000 0.089 0.000 0.842 200 D CB 0.066 40.907 40.800 0.069 0.000 0.947 200 D HN 0.478 nan 8.370 nan 0.000 0.509 201 W N 1.975 123.266 121.300 -0.016 0.000 2.148 201 W HA 0.094 4.763 4.660 0.014 0.000 0.347 201 W C -0.618 175.887 176.519 -0.025 0.000 1.288 201 W CA 0.456 57.789 57.345 -0.020 0.000 1.252 201 W CB 0.706 30.152 29.460 -0.023 0.000 1.156 201 W HN -0.188 nan 8.180 nan 0.000 0.580 202 T N 6.960 120.997 114.554 -0.862 0.000 2.794 202 T HA 0.201 4.559 4.350 0.013 0.000 0.280 202 T C -2.325 172.040 174.700 -0.558 0.000 0.987 202 T CA -1.230 60.524 62.100 -0.575 0.000 0.993 202 T CB 1.267 69.851 68.868 -0.474 0.000 0.939 202 T HN 0.158 nan 8.240 nan 0.000 0.449 203 P HA 0.033 nan 4.420 nan 0.000 0.248 203 P C -0.045 177.226 177.300 -0.049 0.000 1.254 203 P CA -0.455 62.647 63.100 0.003 0.000 1.252 203 P CB -0.383 31.338 31.700 0.034 0.000 1.465 204 L N 6.472 127.648 121.223 -0.078 0.000 2.640 204 L HA 0.071 4.418 4.340 0.013 0.000 0.280 204 L C -1.932 174.962 176.870 0.039 0.000 1.229 204 L CA -1.110 53.666 54.840 -0.107 0.000 0.919 204 L CB -1.006 40.975 42.059 -0.130 0.000 1.168 204 L HN 0.206 nan 8.230 nan 0.000 0.496 205 P HA -0.049 nan 4.420 nan 0.000 0.258 205 P C 0.760 178.175 177.300 0.192 0.000 1.128 205 P CA 1.665 64.811 63.100 0.077 0.000 0.760 205 P CB -0.033 31.690 31.700 0.038 0.000 0.715 206 G N 1.753 110.631 108.800 0.130 0.000 2.217 206 G HA2 -0.192 3.776 3.960 0.013 0.000 0.246 206 G HA3 -0.192 3.776 3.960 0.013 0.000 0.246 206 G C 0.054 174.949 174.900 -0.008 0.000 0.990 206 G CA -0.346 44.796 45.100 0.070 0.000 0.627 206 G HN 0.696 nan 8.290 nan 0.000 0.522 207 H N 1.093 120.178 119.070 0.025 0.000 2.472 207 H HA 0.430 4.993 4.556 0.012 0.000 0.338 207 H C -0.619 174.731 175.328 0.036 0.000 1.133 207 H CA -0.781 55.291 56.048 0.040 0.000 1.216 207 H CB 1.504 31.313 29.762 0.079 0.000 1.497 207 H HN 0.197 nan 8.280 nan 0.000 0.500 208 D N 2.702 123.170 120.400 0.114 0.000 2.383 208 D HA 0.164 4.812 4.640 0.013 0.000 0.248 208 D C -2.144 174.217 176.300 0.102 0.000 1.170 208 D CA -1.621 52.423 54.000 0.075 0.000 0.977 208 D CB 0.330 41.150 40.800 0.034 0.000 1.120 208 D HN 0.242 nan 8.370 nan 0.000 0.481 209 P HA 0.010 nan 4.420 nan 0.000 0.265 209 P C 0.071 177.410 177.300 0.066 0.000 1.193 209 P CA -0.216 62.926 63.100 0.070 0.000 0.765 209 P CB 0.383 32.101 31.700 0.030 0.000 0.823 210 L N 4.162 125.445 121.223 0.100 0.000 2.672 210 L HA 0.123 4.471 4.340 0.013 0.000 0.238 210 L C 0.129 176.972 176.870 -0.044 0.000 1.392 210 L CA -0.216 54.635 54.840 0.018 0.000 1.238 210 L CB -1.758 40.311 42.059 0.017 0.000 1.548 210 L HN 0.279 nan 8.230 nan 0.000 0.423 211 D N -0.128 120.244 120.400 -0.046 0.000 2.371 211 D HA 0.173 4.821 4.640 0.013 0.000 0.242 211 D C 1.422 177.634 176.300 -0.146 0.000 1.218 211 D CA 0.251 54.208 54.000 -0.071 0.000 0.945 211 D CB 0.826 41.600 40.800 -0.043 0.000 1.137 211 D HN 0.167 nan 8.370 nan 0.000 0.464 212 A N 0.638 123.369 122.820 -0.148 0.000 1.948 212 A HA -0.249 4.078 4.320 0.013 0.000 0.220 212 A C 1.669 179.143 177.584 -0.183 0.000 1.177 212 A CA 1.941 53.853 52.037 -0.207 0.000 0.636 212 A CB -0.760 18.163 19.000 -0.128 0.000 0.815 212 A HN 0.633 nan 8.150 nan 0.000 0.449 213 D N -0.638 119.697 120.400 -0.108 0.000 2.097 213 D HA -0.101 4.546 4.640 0.013 0.000 0.197 213 D C 1.936 178.191 176.300 -0.074 0.000 0.984 213 D CA 1.535 55.494 54.000 -0.068 0.000 0.826 213 D CB -0.283 40.494 40.800 -0.038 0.000 0.973 213 D HN 0.336 nan 8.370 nan 0.000 0.460 214 K N 1.054 121.403 120.400 -0.085 0.000 2.074 214 K HA -0.075 4.252 4.320 0.013 0.000 0.209 214 K C 1.976 178.507 176.600 -0.115 0.000 1.048 214 K CA 1.085 57.329 56.287 -0.073 0.000 0.926 214 K CB -0.021 32.440 32.500 -0.066 0.000 0.713 214 K HN -0.016 nan 8.250 nan 0.000 0.444 215 R N -0.073 120.259 120.500 -0.281 0.000 2.139 215 R HA -0.171 4.176 4.340 0.013 0.000 0.243 215 R C 2.161 178.370 176.300 -0.153 0.000 1.145 215 R CA 1.747 57.504 56.100 -0.572 0.000 0.976 215 R CB -0.155 29.375 30.300 -1.284 0.000 0.866 215 R HN 0.446 nan 8.270 nan 0.000 0.449 216 E N 0.319 120.489 120.200 -0.051 0.000 2.276 216 E HA -0.109 4.248 4.350 0.013 0.000 0.193 216 E C 1.721 178.399 176.600 0.131 0.000 0.983 216 E CA 0.159 56.638 56.400 0.132 0.000 0.861 216 E CB 0.286 30.037 29.700 0.085 0.000 0.817 216 E HN 0.270 nan 8.360 nan 0.000 0.485 217 E N 0.467 120.706 120.200 0.066 0.000 2.204 217 E HA -0.153 4.205 4.350 0.013 0.000 0.194 217 E C 1.892 178.552 176.600 0.101 0.000 0.989 217 E CA 0.567 57.005 56.400 0.063 0.000 0.824 217 E CB 0.125 29.844 29.700 0.031 0.000 0.756 217 E HN 0.311 nan 8.360 nan 0.000 0.477 218 I N 0.071 120.725 120.570 0.139 0.000 2.162 218 I HA -0.258 3.919 4.170 0.013 0.000 0.238 218 I C 2.607 178.886 176.117 0.269 0.000 1.076 218 I CA 1.303 62.714 61.300 0.186 0.000 1.353 218 I CB -0.450 37.675 38.000 0.207 0.000 1.063 218 I HN 0.283 nan 8.210 nan 0.000 0.408 219 H N 0.236 119.443 119.070 0.229 0.000 2.387 219 H HA -0.243 4.321 4.556 0.013 0.000 0.299 219 H C 2.201 177.604 175.328 0.125 0.000 1.090 219 H CA 1.322 57.483 56.048 0.189 0.000 1.332 219 H CB 0.332 30.237 29.762 0.238 0.000 1.386 219 H HN 0.222 nan 8.280 nan 0.000 0.516 220 Q N 1.086 120.958 119.800 0.119 0.000 2.291 220 Q HA -0.121 4.227 4.340 0.013 0.000 0.206 220 Q C 1.689 177.699 176.000 0.016 0.000 0.976 220 Q CA 1.410 57.214 55.803 0.001 0.000 0.875 220 Q CB 0.074 28.827 28.738 0.025 0.000 0.927 220 Q HN 0.602 nan 8.270 nan 0.000 0.450 221 E N -1.238 119.005 120.200 0.072 0.000 2.170 221 E HA -0.057 4.301 4.350 0.013 0.000 0.191 221 E C 1.810 178.461 176.600 0.085 0.000 0.981 221 E CA 0.900 57.343 56.400 0.073 0.000 0.830 221 E CB 0.289 30.043 29.700 0.091 0.000 0.775 221 E HN 0.221 nan 8.360 nan 0.000 0.470 222 V N 1.799 121.785 119.914 0.121 0.000 2.307 222 V HA -0.261 3.867 4.120 0.013 0.000 0.245 222 V C 2.021 178.168 176.094 0.087 0.000 1.045 222 V CA 1.787 64.177 62.300 0.150 0.000 1.024 222 V CB -0.379 31.625 31.823 0.302 0.000 0.651 222 V HN 0.148 nan 8.190 nan 0.000 0.449 223 K N 0.314 120.699 120.400 -0.025 0.000 1.984 223 K HA -0.132 4.196 4.320 0.013 0.000 0.209 223 K C 2.132 178.753 176.600 0.034 0.000 1.046 223 K CA 1.643 57.904 56.287 -0.044 0.000 0.934 223 K CB -0.457 31.936 32.500 -0.178 0.000 0.717 223 K HN 0.312 nan 8.250 nan 0.000 0.438 224 N N 1.036 119.741 118.700 0.008 0.000 2.027 224 N HA -0.270 4.478 4.740 0.013 0.000 0.200 224 N C 1.770 177.348 175.510 0.113 0.000 1.042 224 N CA 2.040 55.114 53.050 0.041 0.000 0.871 224 N CB -0.786 37.712 38.487 0.017 0.000 1.063 224 N HN 0.294 nan 8.380 nan 0.000 0.438 225 A N 0.679 123.551 122.820 0.087 0.000 1.865 225 A HA -0.049 4.279 4.320 0.013 0.000 0.217 225 A C 2.374 180.013 177.584 0.091 0.000 1.191 225 A CA 2.629 54.718 52.037 0.086 0.000 0.623 225 A CB -1.290 17.755 19.000 0.075 0.000 0.826 225 A HN 0.385 nan 8.150 nan 0.000 0.444 226 A N -1.586 121.293 122.820 0.098 0.000 1.958 226 A HA -0.234 4.094 4.320 0.013 0.000 0.221 226 A C 2.140 179.765 177.584 0.067 0.000 1.178 226 A CA 2.095 54.188 52.037 0.093 0.000 0.642 226 A CB -0.896 18.174 19.000 0.116 0.000 0.816 226 A HN 0.799 nan 8.150 nan 0.000 0.453 227 Y N 0.582 120.867 120.300 -0.024 0.000 2.089 227 Y HA -0.203 4.354 4.550 0.013 0.000 0.282 227 Y C 2.340 178.223 175.900 -0.028 0.000 1.139 227 Y CA 2.327 60.403 58.100 -0.040 0.000 1.123 227 Y CB -0.385 38.051 38.460 -0.039 0.000 0.980 227 Y HN 0.300 nan 8.280 nan 0.000 0.493 228 K N 0.227 120.647 120.400 0.034 0.000 2.044 228 K HA -0.237 4.090 4.320 0.013 0.000 0.210 228 K C 2.102 178.636 176.600 -0.110 0.000 1.049 228 K CA 2.232 58.490 56.287 -0.049 0.000 0.927 228 K CB -0.540 31.981 32.500 0.035 0.000 0.713 228 K HN 0.380 nan 8.250 nan 0.000 0.443 229 I N 0.783 121.318 120.570 -0.059 0.000 2.181 229 I HA -0.338 3.840 4.170 0.013 0.000 0.247 229 I C 2.394 178.450 176.117 -0.101 0.000 1.081 229 I CA 1.496 62.760 61.300 -0.060 0.000 1.340 229 I CB -0.174 37.816 38.000 -0.017 0.000 1.036 229 I HN 0.218 nan 8.210 nan 0.000 0.417 230 I N -0.209 120.270 120.570 -0.152 0.000 3.030 230 I HA -0.145 4.033 4.170 0.013 0.000 0.270 230 I C 1.620 177.610 176.117 -0.212 0.000 1.211 230 I CA 0.961 62.163 61.300 -0.163 0.000 1.479 230 I CB 0.006 37.907 38.000 -0.164 0.000 1.105 230 I HN 0.237 nan 8.210 nan 0.000 0.447 231 N N -0.089 118.427 118.700 -0.308 0.000 2.420 231 N HA 0.100 4.847 4.740 0.013 0.000 0.185 231 N C 1.012 176.418 175.510 -0.173 0.000 1.033 231 N CA 0.594 53.471 53.050 -0.289 0.000 0.879 231 N CB -0.273 37.925 38.487 -0.481 0.000 1.071 231 N HN 0.206 nan 8.380 nan 0.000 0.437 232 G N 0.749 109.456 108.800 -0.154 0.000 2.744 232 G HA2 -0.053 3.914 3.960 0.013 0.000 0.257 232 G HA3 -0.053 3.914 3.960 0.013 0.000 0.257 232 G C -0.214 174.639 174.900 -0.078 0.000 1.244 232 G CA -0.399 44.647 45.100 -0.091 0.000 0.916 232 G HN 0.158 nan 8.290 nan 0.000 0.564 233 K N 0.611 120.976 120.400 -0.059 0.000 2.160 233 K HA 0.071 4.398 4.320 0.013 0.000 0.263 233 K C 1.012 177.571 176.600 -0.068 0.000 1.120 233 K CA 0.192 56.446 56.287 -0.056 0.000 1.115 233 K CB -0.647 31.828 32.500 -0.043 0.000 0.971 233 K HN 0.432 nan 8.250 nan 0.000 0.400 234 G N 3.355 112.109 108.800 -0.076 0.000 2.789 234 G HA2 0.117 4.085 3.960 0.013 0.000 0.281 234 G HA3 0.117 4.085 3.960 0.013 0.000 0.281 234 G C 0.902 175.746 174.900 -0.094 0.000 0.708 234 G CA 0.104 45.150 45.100 -0.090 0.000 2.067 234 G HN 0.741 nan 8.290 nan 0.000 0.554 235 A N 1.712 124.472 122.820 -0.101 0.000 1.930 235 A HA 0.374 4.702 4.320 0.013 0.000 0.215 235 A C 1.395 178.884 177.584 -0.158 0.000 1.176 235 A CA 1.437 53.413 52.037 -0.102 0.000 0.632 235 A CB 0.313 19.264 19.000 -0.081 0.000 0.819 235 A HN 0.607 nan 8.150 nan 0.000 0.445 236 T N -1.156 113.253 114.554 -0.241 0.000 2.942 236 T HA 0.475 4.832 4.350 0.013 0.000 0.327 236 T C -2.001 172.436 174.700 -0.439 0.000 1.360 236 T CA -0.658 61.184 62.100 -0.430 0.000 1.055 236 T CB 0.879 69.273 68.868 -0.790 0.000 1.261 236 T HN 0.200 nan 8.240 nan 0.000 0.485 237 N N 2.840 121.302 118.700 -0.397 0.000 2.791 237 N HA 0.315 5.062 4.740 0.013 0.000 0.265 237 N C -0.182 175.257 175.510 -0.119 0.000 1.580 237 N CA -0.407 52.514 53.050 -0.214 0.000 0.809 237 N CB 0.496 38.918 38.487 -0.108 0.000 1.178 237 N HN 0.427 nan 8.380 nan 0.000 0.499 238 Y N 0.656 120.958 120.300 0.004 0.000 2.200 238 Y HA -0.068 4.492 4.550 0.017 0.000 0.290 238 Y C 2.309 178.205 175.900 -0.006 0.000 1.137 238 Y CA 0.986 59.090 58.100 0.007 0.000 1.163 238 Y CB -0.457 38.008 38.460 0.008 0.000 0.988 238 Y HN 0.455 nan 8.280 nan 0.000 0.518 239 A N 0.226 123.134 122.820 0.147 0.000 1.865 239 A HA -0.219 4.109 4.320 0.013 0.000 0.217 239 A C 2.246 179.856 177.584 0.044 0.000 1.191 239 A CA 1.922 54.001 52.037 0.071 0.000 0.623 239 A CB -1.163 17.865 19.000 0.048 0.000 0.826 239 A HN 0.391 nan 8.150 nan 0.000 0.444 240 I N 0.335 120.926 120.570 0.035 0.000 2.361 240 I HA -0.110 4.068 4.170 0.013 0.000 0.251 240 I C 2.178 178.307 176.117 0.019 0.000 1.133 240 I CA 1.470 62.782 61.300 0.020 0.000 1.413 240 I CB -0.707 37.301 38.000 0.014 0.000 1.073 240 I HN 0.203 nan 8.210 nan 0.000 0.424 241 G N 0.064 108.889 108.800 0.041 0.000 2.422 241 G HA2 -0.192 3.776 3.960 0.013 0.000 0.218 241 G HA3 -0.192 3.776 3.960 0.013 0.000 0.218 241 G C 1.490 176.402 174.900 0.020 0.000 1.140 241 G CA 0.706 45.831 45.100 0.042 0.000 0.775 241 G HN 0.265 nan 8.290 nan 0.000 0.545 242 M N 1.210 120.823 119.600 0.023 0.000 2.099 242 M HA 0.002 4.489 4.480 0.013 0.000 0.262 242 M C 2.783 179.075 176.300 -0.013 0.000 1.067 242 M CA 1.359 56.656 55.300 -0.007 0.000 1.124 242 M CB -1.240 31.354 32.600 -0.009 0.000 1.353 242 M HN 0.342 nan 8.290 nan 0.000 0.410 243 S N 0.386 116.083 115.700 -0.005 0.000 2.351 243 S HA -0.132 4.346 4.470 0.013 0.000 0.220 243 S C 2.108 176.703 174.600 -0.008 0.000 1.035 243 S CA 2.014 60.209 58.200 -0.008 0.000 1.031 243 S CB -0.880 62.315 63.200 -0.009 0.000 0.928 243 S HN 0.538 nan 8.310 nan 0.000 0.433 244 G N 0.703 109.497 108.800 -0.009 0.000 2.505 244 G HA2 -0.185 3.783 3.960 0.013 0.000 0.220 244 G HA3 -0.185 3.783 3.960 0.013 0.000 0.220 244 G C 1.508 176.396 174.900 -0.019 0.000 1.145 244 G CA 1.279 46.371 45.100 -0.012 0.000 0.761 244 G HN 0.510 nan 8.290 nan 0.000 0.571 245 V N 0.947 120.843 119.914 -0.031 0.000 2.515 245 V HA -0.119 4.009 4.120 0.013 0.000 0.250 245 V C 2.447 178.509 176.094 -0.053 0.000 1.058 245 V CA 2.066 64.335 62.300 -0.052 0.000 1.064 245 V CB -0.221 31.562 31.823 -0.066 0.000 0.675 245 V HN 0.412 nan 8.190 nan 0.000 0.461 246 D N 0.328 120.708 120.400 -0.035 0.000 2.144 246 D HA -0.159 4.489 4.640 0.013 0.000 0.199 246 D C 1.923 178.213 176.300 -0.015 0.000 0.984 246 D CA 1.480 55.464 54.000 -0.027 0.000 0.834 246 D CB -0.114 40.678 40.800 -0.013 0.000 0.955 246 D HN 0.459 nan 8.370 nan 0.000 0.465 247 I N 0.029 120.603 120.570 0.006 0.000 2.286 247 I HA -0.167 4.011 4.170 0.013 0.000 0.245 247 I C 2.247 178.395 176.117 0.051 0.000 1.104 247 I CA 0.626 61.955 61.300 0.048 0.000 1.397 247 I CB -0.163 37.899 38.000 0.104 0.000 1.072 247 I HN 0.065 nan 8.210 nan 0.000 0.417 248 I N 0.286 120.860 120.570 0.007 0.000 2.353 248 I HA -0.214 3.964 4.170 0.013 0.000 0.248 248 I C 2.653 178.726 176.117 -0.073 0.000 1.119 248 I CA 0.952 62.241 61.300 -0.019 0.000 1.417 248 I CB -0.524 37.443 38.000 -0.055 0.000 1.078 248 I HN 0.294 nan 8.210 nan 0.000 0.421 249 E N 2.083 122.205 120.200 -0.130 0.000 2.049 249 E HA -0.286 4.072 4.350 0.013 0.000 0.198 249 E C 2.241 178.772 176.600 -0.115 0.000 1.007 249 E CA 1.955 58.203 56.400 -0.253 0.000 0.809 249 E CB -0.026 29.539 29.700 -0.225 0.000 0.749 249 E HN 0.459 nan 8.360 nan 0.000 0.450 250 A N 0.413 123.213 122.820 -0.034 0.000 2.024 250 A HA -0.127 4.201 4.320 0.013 0.000 0.220 250 A C 2.425 180.025 177.584 0.025 0.000 1.164 250 A CA 1.642 53.684 52.037 0.008 0.000 0.643 250 A CB -0.314 18.685 19.000 -0.002 0.000 0.806 250 A HN 0.222 nan 8.150 nan 0.000 0.451 251 V N -0.584 119.349 119.914 0.033 0.000 2.436 251 V HA -0.069 4.059 4.120 0.013 0.000 0.240 251 V C 2.424 178.550 176.094 0.054 0.000 1.040 251 V CA 1.298 63.631 62.300 0.055 0.000 1.052 251 V CB -0.610 31.284 31.823 0.117 0.000 0.707 251 V HN 0.529 nan 8.190 nan 0.000 0.469 252 L N -0.459 120.786 121.223 0.036 0.000 2.093 252 L HA -0.121 4.227 4.340 0.013 0.000 0.208 252 L C 2.295 179.262 176.870 0.161 0.000 1.085 252 L CA 1.614 56.490 54.840 0.059 0.000 0.755 252 L CB -0.709 41.359 42.059 0.014 0.000 0.904 252 L HN 0.455 nan 8.230 nan 0.000 0.435 253 H N -0.812 118.259 119.070 0.001 0.000 2.556 253 H HA -0.095 4.462 4.556 0.002 0.000 0.268 253 H C 0.186 175.514 175.328 -0.001 0.000 0.996 253 H CA -0.225 55.823 56.048 -0.001 0.000 1.157 253 H CB 0.272 30.033 29.762 -0.002 0.000 1.355 253 H HN 0.237 nan 8.280 nan 0.000 0.597 254 D N 0.870 121.337 120.400 0.112 0.000 2.772 254 D HA -0.152 4.495 4.640 0.013 0.000 0.233 254 D C 1.450 177.775 176.300 0.043 0.000 1.143 254 D CA 1.031 55.064 54.000 0.055 0.000 0.700 254 D CB -1.088 39.733 40.800 0.035 0.000 1.076 254 D HN 0.604 nan 8.370 nan 0.000 0.430 255 T N -3.251 111.336 114.554 0.055 0.000 2.995 255 T HA -0.114 4.243 4.350 0.013 0.000 0.269 255 T C 1.233 175.944 174.700 0.019 0.000 1.091 255 T CA 1.186 63.313 62.100 0.045 0.000 1.128 255 T CB 0.044 68.948 68.868 0.059 0.000 0.891 255 T HN 0.322 nan 8.240 nan 0.000 0.492 256 N N 0.816 119.519 118.700 0.004 0.000 2.800 256 N HA -0.139 4.608 4.740 0.013 0.000 0.250 256 N C -0.312 175.192 175.510 -0.010 0.000 1.078 256 N CA 0.567 53.612 53.050 -0.008 0.000 0.804 256 N CB -0.967 37.518 38.487 -0.003 0.000 1.135 256 N HN 0.614 nan 8.380 nan 0.000 0.565 257 R N 0.365 120.861 120.500 -0.007 0.000 2.615 257 R HA 0.421 4.768 4.340 0.013 0.000 0.270 257 R C 0.687 176.975 176.300 -0.020 0.000 1.081 257 R CA -0.114 55.986 56.100 0.000 0.000 1.154 257 R CB 0.739 31.045 30.300 0.011 0.000 1.063 257 R HN 0.119 nan 8.270 nan 0.000 0.519 258 I N 3.559 124.130 120.570 0.002 0.000 2.339 258 I HA 0.317 4.495 4.170 0.013 0.000 0.290 258 I C -0.390 175.720 176.117 -0.012 0.000 0.994 258 I CA -0.284 61.001 61.300 -0.026 0.000 1.191 258 I CB 0.977 38.980 38.000 0.005 0.000 1.343 258 I HN 0.236 nan 8.210 nan 0.000 0.458 259 L N 8.082 129.248 121.223 -0.095 0.000 2.422 259 L HA 0.506 4.854 4.340 0.013 0.000 0.264 259 L C -2.556 174.204 176.870 -0.183 0.000 0.984 259 L CA -1.902 52.895 54.840 -0.072 0.000 0.819 259 L CB 2.868 44.895 42.059 -0.053 0.000 1.330 259 L HN 0.319 nan 8.230 nan 0.000 0.410 260 P HA 0.146 nan 4.420 nan 0.000 0.279 260 P C -0.871 176.345 177.300 -0.140 0.000 1.318 260 P CA -0.057 62.911 63.100 -0.219 0.000 0.819 260 P CB 0.891 32.506 31.700 -0.142 0.000 0.927 261 V N 0.456 120.278 119.914 -0.153 0.000 3.102 261 V HA 0.629 4.757 4.120 0.013 0.000 0.312 261 V C -0.039 176.012 176.094 -0.071 0.000 1.135 261 V CA -1.237 61.016 62.300 -0.078 0.000 1.022 261 V CB 1.782 33.583 31.823 -0.038 0.000 1.056 261 V HN 0.366 nan 8.190 nan 0.000 0.436 262 S N 1.717 117.419 115.700 0.003 0.000 2.411 262 S HA 0.687 5.165 4.470 0.013 0.000 0.294 262 S C 0.016 174.647 174.600 0.053 0.000 1.115 262 S CA 0.236 58.438 58.200 0.003 0.000 1.071 262 S CB -0.397 62.812 63.200 0.016 0.000 0.967 262 S HN 1.661 nan 8.310 nan 0.000 0.488 263 S N 4.365 120.068 115.700 0.005 0.000 2.667 263 S HA 0.657 5.135 4.470 0.013 0.000 0.292 263 S C -0.408 174.202 174.600 0.017 0.000 1.126 263 S CA -1.019 57.201 58.200 0.032 0.000 0.881 263 S CB 1.035 64.233 63.200 -0.004 0.000 1.132 263 S HN 0.619 nan 8.310 nan 0.000 0.492 264 M N 2.334 121.955 119.600 0.035 0.000 2.350 264 M HA 0.331 4.819 4.480 0.013 0.000 0.338 264 M C -0.943 175.377 176.300 0.035 0.000 1.559 264 M CA -0.472 54.858 55.300 0.051 0.000 1.217 264 M CB -0.859 31.764 32.600 0.039 0.000 1.808 264 M HN 0.617 nan 8.290 nan 0.000 0.458 265 L N 6.000 127.246 121.223 0.038 0.000 2.500 265 L HA 0.031 4.378 4.340 0.013 0.000 0.272 265 L C 1.288 178.197 176.870 0.064 0.000 1.149 265 L CA 0.162 55.028 54.840 0.043 0.000 0.897 265 L CB 0.212 42.304 42.059 0.055 0.000 1.178 265 L HN 0.837 nan 8.230 nan 0.000 0.473 266 K N 1.897 122.333 120.400 0.059 0.000 2.314 266 K HA -0.016 4.312 4.320 0.013 0.000 0.198 266 K C -0.221 176.418 176.600 0.064 0.000 1.045 266 K CA 0.647 56.966 56.287 0.053 0.000 0.988 266 K CB 0.479 33.000 32.500 0.035 0.000 0.783 266 K HN 0.645 nan 8.250 nan 0.000 0.484 267 D N -0.479 119.978 120.400 0.095 0.000 2.540 267 D HA 0.007 4.655 4.640 0.013 0.000 0.194 267 D C -2.113 174.286 176.300 0.166 0.000 1.291 267 D CA -0.402 53.657 54.000 0.098 0.000 1.158 267 D CB -0.527 40.296 40.800 0.038 0.000 1.474 267 D HN -0.016 nan 8.370 nan 0.000 0.578 268 F N 4.880 124.854 119.950 0.041 0.000 2.313 268 F HA 0.352 4.887 4.527 0.013 0.000 0.369 268 F C 0.898 176.805 175.800 0.178 0.000 1.109 268 F CA -0.076 57.986 58.000 0.103 0.000 1.132 268 F CB -0.024 39.038 39.000 0.104 0.000 1.291 268 F HN 0.449 nan 8.300 nan 0.000 0.496 269 H N 3.521 122.435 119.070 -0.259 0.000 2.731 269 H HA -0.223 4.340 4.556 0.012 0.000 0.305 269 H C 1.407 176.688 175.328 -0.079 0.000 1.132 269 H CA 1.052 56.965 56.048 -0.225 0.000 1.148 269 H CB -1.199 28.344 29.762 -0.364 0.000 1.379 269 H HN 1.058 nan 8.280 nan 0.000 0.398 270 G N -0.310 108.517 108.800 0.046 0.000 2.192 270 G HA2 -0.226 3.741 3.960 0.013 0.000 0.193 270 G HA3 -0.226 3.741 3.960 0.013 0.000 0.193 270 G C 0.174 175.121 174.900 0.078 0.000 0.999 270 G CA 0.029 45.159 45.100 0.051 0.000 0.659 270 G HN 0.378 nan 8.290 nan 0.000 0.503 271 I N 3.028 123.671 120.570 0.123 0.000 2.328 271 I HA 0.526 4.704 4.170 0.013 0.000 0.287 271 I C 0.632 176.827 176.117 0.130 0.000 1.012 271 I CA -0.190 61.191 61.300 0.136 0.000 1.195 271 I CB 1.473 39.592 38.000 0.197 0.000 1.350 271 I HN 0.310 nan 8.210 nan 0.000 0.464 272 S N 2.410 118.165 115.700 0.093 0.000 2.745 272 S HA 0.576 5.053 4.470 0.013 0.000 0.306 272 S C -0.177 174.471 174.600 0.080 0.000 1.137 272 S CA -0.642 57.608 58.200 0.084 0.000 0.900 272 S CB 1.946 65.186 63.200 0.066 0.000 1.176 272 S HN 0.633 nan 8.310 nan 0.000 0.520 273 D N -0.908 119.542 120.400 0.084 0.000 3.041 273 D HA -0.111 4.536 4.640 0.013 0.000 0.220 273 D C -0.783 175.611 176.300 0.157 0.000 1.157 273 D CA 1.477 55.541 54.000 0.108 0.000 0.876 273 D CB -1.282 39.576 40.800 0.095 0.000 1.107 273 D HN 0.669 nan 8.370 nan 0.000 0.422 274 I N -0.672 119.977 120.570 0.131 0.000 2.882 274 I HA 0.319 4.497 4.170 0.013 0.000 0.298 274 I C -1.269 174.904 176.117 0.093 0.000 1.462 274 I CA -0.782 60.581 61.300 0.105 0.000 1.000 274 I CB 1.741 39.744 38.000 0.004 0.000 1.340 274 I HN 0.026 nan 8.210 nan 0.000 0.462 275 C N 7.072 126.429 119.300 0.096 0.000 2.285 275 C HA 0.840 5.308 4.460 0.013 0.000 0.335 275 C C 0.038 175.035 174.990 0.010 0.000 1.267 275 C CA -0.508 58.547 59.018 0.063 0.000 1.762 275 C CB -0.582 27.215 27.740 0.096 0.000 2.365 275 C HN 0.643 nan 8.230 nan 0.000 0.527 276 M N 1.374 120.960 119.600 -0.022 0.000 2.721 276 M HA 0.309 4.797 4.480 0.013 0.000 0.271 276 M C -0.572 175.669 176.300 -0.099 0.000 1.259 276 M CA -0.231 55.041 55.300 -0.047 0.000 0.835 276 M CB 2.302 34.869 32.600 -0.055 0.000 1.689 276 M HN 0.528 nan 8.290 nan 0.000 0.470 277 S N 1.532 117.165 115.700 -0.112 0.000 2.565 277 S HA 0.665 5.143 4.470 0.013 0.000 0.274 277 S C -0.539 173.890 174.600 -0.285 0.000 1.309 277 S CA -0.817 57.285 58.200 -0.162 0.000 1.043 277 S CB 0.935 64.059 63.200 -0.125 0.000 0.939 277 S HN 0.524 nan 8.310 nan 0.000 0.504 278 V N -0.724 118.975 119.914 -0.358 0.000 3.048 278 V HA 0.635 4.762 4.120 0.013 0.000 0.303 278 V C -3.080 172.763 176.094 -0.418 0.000 1.214 278 V CA -2.982 59.008 62.300 -0.515 0.000 0.984 278 V CB 1.649 32.942 31.823 -0.882 0.000 1.054 278 V HN 0.611 nan 8.190 nan 0.000 0.430 279 P HA 0.190 nan 4.420 nan 0.000 0.260 279 P C -0.155 176.944 177.300 -0.335 0.000 1.172 279 P CA 0.845 63.588 63.100 -0.596 0.000 0.760 279 P CB 0.281 31.446 31.700 -0.892 0.000 0.773 280 T N 3.743 118.126 114.554 -0.285 0.000 2.893 280 T HA 0.404 4.762 4.350 0.013 0.000 0.291 280 T C -0.282 174.310 174.700 -0.181 0.000 1.028 280 T CA -0.557 61.412 62.100 -0.218 0.000 0.995 280 T CB 1.209 69.928 68.868 -0.249 0.000 1.051 280 T HN 0.204 nan 8.240 nan 0.000 0.470 281 L N 3.637 124.773 121.223 -0.145 0.000 2.278 281 L HA 0.523 4.871 4.340 0.013 0.000 0.287 281 L C -1.006 175.772 176.870 -0.153 0.000 1.072 281 L CA -0.206 54.566 54.840 -0.114 0.000 0.819 281 L CB 0.066 42.080 42.059 -0.075 0.000 1.176 281 L HN 0.479 nan 8.230 nan 0.000 0.435 282 L N 5.222 126.357 121.223 -0.147 0.000 2.331 282 L HA 0.656 5.003 4.340 0.013 0.000 0.275 282 L C -0.556 176.262 176.870 -0.086 0.000 1.022 282 L CA -0.727 54.008 54.840 -0.175 0.000 0.812 282 L CB 1.791 43.735 42.059 -0.191 0.000 1.257 282 L HN 0.850 nan 8.230 nan 0.000 0.435 283 N N -0.064 118.598 118.700 -0.064 0.000 3.405 283 N HA 0.096 4.844 4.740 0.013 0.000 0.292 283 N C -0.167 175.349 175.510 0.011 0.000 1.456 283 N CA -0.900 52.142 53.050 -0.012 0.000 0.861 283 N CB 0.364 38.846 38.487 -0.009 0.000 1.643 283 N HN 0.213 nan 8.380 nan 0.000 0.474 284 R N -0.566 119.949 120.500 0.024 0.000 2.341 284 R HA 0.085 4.433 4.340 0.013 0.000 0.213 284 R C 0.742 177.061 176.300 0.032 0.000 1.082 284 R CA 1.541 57.661 56.100 0.033 0.000 1.017 284 R CB -0.451 29.867 30.300 0.031 0.000 0.860 284 R HN 0.579 nan 8.270 nan 0.000 0.473 285 Q N -1.838 117.977 119.800 0.024 0.000 2.297 285 Q HA 0.323 4.670 4.340 0.013 0.000 0.203 285 Q C 0.954 176.979 176.000 0.041 0.000 0.931 285 Q CA 1.055 56.874 55.803 0.026 0.000 0.885 285 Q CB 0.645 29.390 28.738 0.011 0.000 0.991 285 Q HN 0.375 nan 8.270 nan 0.000 0.498 286 G N 0.154 108.973 108.800 0.031 0.000 2.451 286 G HA2 0.092 4.060 3.960 0.013 0.000 0.083 286 G HA3 0.092 4.060 3.960 0.013 0.000 0.083 286 G C -1.140 173.699 174.900 -0.100 0.000 1.107 286 G CA -0.209 44.923 45.100 0.053 0.000 1.117 286 G HN 0.298 nan 8.290 nan 0.000 0.454 287 V N -1.319 118.519 119.914 -0.128 0.000 3.019 287 V HA 0.923 5.051 4.120 0.013 0.000 0.317 287 V C -0.589 175.426 176.094 -0.132 0.000 1.094 287 V CA -0.792 61.361 62.300 -0.246 0.000 1.000 287 V CB 2.034 33.664 31.823 -0.322 0.000 1.060 287 V HN 1.040 nan 8.190 nan 0.000 0.443 288 N N 2.305 120.920 118.700 -0.141 0.000 2.664 288 N HA 0.240 4.987 4.740 0.013 0.000 0.268 288 N C -0.497 174.958 175.510 -0.091 0.000 1.222 288 N CA -0.170 52.828 53.050 -0.087 0.000 0.805 288 N CB 1.357 39.806 38.487 -0.063 0.000 1.399 288 N HN 0.966 nan 8.380 nan 0.000 0.547 289 N N 0.850 119.502 118.700 -0.079 0.000 2.313 289 N HA 0.034 4.781 4.740 0.013 0.000 0.207 289 N C -0.080 175.425 175.510 -0.009 0.000 1.141 289 N CA -0.061 52.939 53.050 -0.083 0.000 0.830 289 N CB -0.025 38.399 38.487 -0.105 0.000 1.008 289 N HN 0.140 nan 8.380 nan 0.000 0.481 290 T N 0.903 115.457 114.554 0.001 0.000 3.330 290 T HA 0.293 4.651 4.350 0.013 0.000 0.249 290 T C 0.459 175.183 174.700 0.039 0.000 0.980 290 T CA -0.266 61.853 62.100 0.032 0.000 0.920 290 T CB -0.401 68.473 68.868 0.010 0.000 1.065 290 T HN 0.260 nan 8.240 nan 0.000 0.588 291 I N 2.345 122.948 120.570 0.054 0.000 2.325 291 I HA 0.171 4.348 4.170 0.013 0.000 0.291 291 I C 0.835 177.042 176.117 0.151 0.000 1.019 291 I CA -0.474 60.865 61.300 0.065 0.000 1.302 291 I CB 0.681 38.694 38.000 0.023 0.000 1.401 291 I HN 0.147 nan 8.210 nan 0.000 0.485 292 N N 6.198 124.955 118.700 0.095 0.000 2.671 292 N HA 0.061 4.808 4.740 0.013 0.000 0.274 292 N C -0.661 174.936 175.510 0.145 0.000 1.188 292 N CA -0.141 52.950 53.050 0.069 0.000 1.065 292 N CB 0.356 38.836 38.487 -0.013 0.000 1.415 292 N HN 0.557 nan 8.380 nan 0.000 0.511 293 T N 2.592 117.308 114.554 0.271 0.000 2.806 293 T HA 0.284 4.642 4.350 0.013 0.000 0.290 293 T C -2.474 172.315 174.700 0.149 0.000 0.966 293 T CA -1.364 60.882 62.100 0.242 0.000 1.060 293 T CB 1.660 70.745 68.868 0.361 0.000 0.927 293 T HN 0.279 nan 8.240 nan 0.000 0.485 294 P HA 0.257 nan 4.420 nan 0.000 0.276 294 P C -0.642 176.614 177.300 -0.073 0.000 1.264 294 P CA -0.442 62.662 63.100 0.007 0.000 0.769 294 P CB 0.342 32.069 31.700 0.045 0.000 0.840 295 V N 1.455 121.215 119.914 -0.257 0.000 2.459 295 V HA 0.624 4.752 4.120 0.013 0.000 0.295 295 V C 0.316 176.335 176.094 -0.124 0.000 1.029 295 V CA -0.888 61.296 62.300 -0.194 0.000 0.874 295 V CB 1.340 32.983 31.823 -0.301 0.000 0.985 295 V HN 0.518 nan 8.190 nan 0.000 0.438 296 S N 2.283 117.961 115.700 -0.037 0.000 2.608 296 S HA 0.172 4.649 4.470 0.013 0.000 0.261 296 S C 0.686 175.277 174.600 -0.014 0.000 1.314 296 S CA -0.005 58.191 58.200 -0.007 0.000 0.992 296 S CB 0.768 63.986 63.200 0.031 0.000 0.935 296 S HN 0.792 nan 8.310 nan 0.000 0.564 297 D N 1.247 121.648 120.400 0.000 0.000 2.106 297 D HA -0.128 4.519 4.640 0.013 0.000 0.191 297 D C 1.887 178.196 176.300 0.015 0.000 0.997 297 D CA 1.304 55.307 54.000 0.005 0.000 0.834 297 D CB -0.190 40.618 40.800 0.013 0.000 0.956 297 D HN 0.493 nan 8.370 nan 0.000 0.448 298 K N 0.987 121.404 120.400 0.029 0.000 2.077 298 K HA -0.208 4.120 4.320 0.013 0.000 0.213 298 K C 2.105 178.730 176.600 0.042 0.000 1.051 298 K CA 1.231 57.543 56.287 0.043 0.000 0.929 298 K CB -0.558 31.979 32.500 0.062 0.000 0.715 298 K HN 0.403 nan 8.250 nan 0.000 0.451 299 E N 0.569 120.789 120.200 0.033 0.000 2.047 299 E HA -0.151 4.207 4.350 0.013 0.000 0.191 299 E C 2.030 178.639 176.600 0.016 0.000 0.987 299 E CA 0.702 57.117 56.400 0.026 0.000 0.799 299 E CB -0.205 29.502 29.700 0.011 0.000 0.752 299 E HN 0.064 nan 8.360 nan 0.000 0.449 300 L N 1.160 122.374 121.223 -0.015 0.000 2.012 300 L HA -0.158 4.190 4.340 0.013 0.000 0.210 300 L C 2.194 179.079 176.870 0.024 0.000 1.073 300 L CA 2.143 56.974 54.840 -0.015 0.000 0.748 300 L CB -0.724 41.308 42.059 -0.045 0.000 0.891 300 L HN 0.082 nan 8.230 nan 0.000 0.431 301 A N -0.542 122.292 122.820 0.024 0.000 1.902 301 A HA -0.100 4.228 4.320 0.013 0.000 0.217 301 A C 2.427 180.034 177.584 0.038 0.000 1.181 301 A CA 1.844 53.900 52.037 0.031 0.000 0.623 301 A CB -1.165 17.852 19.000 0.029 0.000 0.818 301 A HN 0.597 nan 8.150 nan 0.000 0.443 302 A N -0.608 122.237 122.820 0.042 0.000 1.969 302 A HA 0.097 4.424 4.320 0.013 0.000 0.218 302 A C 2.071 179.684 177.584 0.048 0.000 1.169 302 A CA 1.308 53.373 52.037 0.046 0.000 0.635 302 A CB -0.436 18.595 19.000 0.052 0.000 0.810 302 A HN 0.470 nan 8.150 nan 0.000 0.445 303 L N -1.065 120.192 121.223 0.056 0.000 2.270 303 L HA -0.043 4.305 4.340 0.013 0.000 0.210 303 L C 2.359 179.270 176.870 0.068 0.000 1.104 303 L CA 0.829 55.710 54.840 0.069 0.000 0.804 303 L CB -0.274 41.850 42.059 0.108 0.000 0.937 303 L HN 0.286 nan 8.230 nan 0.000 0.450 304 K N -0.056 120.382 120.400 0.063 0.000 2.103 304 K HA -0.153 4.175 4.320 0.013 0.000 0.204 304 K C 2.182 178.808 176.600 0.042 0.000 1.052 304 K CA 0.713 57.033 56.287 0.056 0.000 0.945 304 K CB -0.057 32.474 32.500 0.050 0.000 0.722 304 K HN 0.010 nan 8.250 nan 0.000 0.443 305 R N 1.574 122.097 120.500 0.038 0.000 2.088 305 R HA -0.095 4.253 4.340 0.013 0.000 0.232 305 R C 2.262 178.580 176.300 0.030 0.000 1.136 305 R CA 2.093 58.213 56.100 0.032 0.000 0.926 305 R CB -1.030 29.288 30.300 0.031 0.000 0.837 305 R HN -0.020 nan 8.270 nan 0.000 0.429 306 S N -0.095 115.625 115.700 0.033 0.000 2.368 306 S HA -0.242 4.236 4.470 0.013 0.000 0.226 306 S C 1.914 176.527 174.600 0.023 0.000 1.044 306 S CA 1.687 59.904 58.200 0.028 0.000 1.062 306 S CB -0.704 62.516 63.200 0.032 0.000 0.931 306 S HN 0.606 nan 8.310 nan 0.000 0.440 307 A N 0.578 123.415 122.820 0.030 0.000 1.978 307 A HA -0.190 4.138 4.320 0.013 0.000 0.220 307 A C 1.997 179.590 177.584 0.015 0.000 1.170 307 A CA 1.945 53.996 52.037 0.024 0.000 0.636 307 A CB -0.562 18.464 19.000 0.043 0.000 0.810 307 A HN 0.670 nan 8.150 nan 0.000 0.448 308 E N -0.419 119.794 120.200 0.022 0.000 2.028 308 E HA -0.152 4.205 4.350 0.013 0.000 0.190 308 E C 2.175 178.785 176.600 0.016 0.000 0.984 308 E CA 1.762 58.174 56.400 0.020 0.000 0.800 308 E CB -0.169 29.545 29.700 0.023 0.000 0.758 308 E HN 0.719 nan 8.360 nan 0.000 0.448 309 T N -0.058 114.506 114.554 0.017 0.000 2.803 309 T HA -0.152 4.206 4.350 0.013 0.000 0.269 309 T C 2.013 176.721 174.700 0.013 0.000 1.052 309 T CA 0.946 63.057 62.100 0.018 0.000 1.136 309 T CB -0.351 68.529 68.868 0.020 0.000 0.864 309 T HN 0.100 nan 8.240 nan 0.000 0.467 310 L N 0.338 121.559 121.223 -0.003 0.000 2.005 310 L HA -0.034 4.314 4.340 0.013 0.000 0.207 310 L C 3.036 179.873 176.870 -0.056 0.000 1.072 310 L CA 1.601 56.422 54.840 -0.032 0.000 0.744 310 L CB -0.416 41.613 42.059 -0.050 0.000 0.895 310 L HN 0.221 nan 8.230 nan 0.000 0.433 311 K N -0.265 120.107 120.400 -0.047 0.000 2.063 311 K HA -0.237 4.091 4.320 0.013 0.000 0.208 311 K C 2.010 178.613 176.600 0.005 0.000 1.048 311 K CA 1.450 57.712 56.287 -0.042 0.000 0.928 311 K CB -0.093 32.404 32.500 -0.005 0.000 0.713 311 K HN 0.277 nan 8.250 nan 0.000 0.442 312 E N -0.026 120.186 120.200 0.019 0.000 2.021 312 E HA -0.205 4.153 4.350 0.013 0.000 0.200 312 E C 1.966 178.610 176.600 0.074 0.000 1.015 312 E CA 1.993 58.416 56.400 0.038 0.000 0.824 312 E CB -0.023 29.696 29.700 0.032 0.000 0.762 312 E HN 0.269 nan 8.360 nan 0.000 0.454 313 T N 0.799 115.407 114.554 0.089 0.000 2.720 313 T HA -0.200 4.158 4.350 0.013 0.000 0.268 313 T C 1.840 176.703 174.700 0.272 0.000 1.037 313 T CA 1.366 63.576 62.100 0.183 0.000 1.144 313 T CB -0.314 68.638 68.868 0.140 0.000 0.864 313 T HN 0.311 nan 8.240 nan 0.000 0.444 314 A N 1.371 124.272 122.820 0.135 0.000 1.940 314 A HA 0.098 4.426 4.320 0.013 0.000 0.219 314 A C 2.635 180.387 177.584 0.281 0.000 1.176 314 A CA 1.901 54.043 52.037 0.175 0.000 0.631 314 A CB -1.045 17.928 19.000 -0.044 0.000 0.814 314 A HN 0.530 nan 8.150 nan 0.000 0.446 315 A N -0.727 122.197 122.820 0.173 0.000 1.930 315 A HA -0.165 4.163 4.320 0.013 0.000 0.217 315 A C 1.978 179.610 177.584 0.079 0.000 1.175 315 A CA 1.381 53.488 52.037 0.117 0.000 0.627 315 A CB -0.555 18.484 19.000 0.064 0.000 0.815 315 A HN 0.646 nan 8.150 nan 0.000 0.443 316 Q N -1.811 118.038 119.800 0.081 0.000 2.515 316 Q HA -0.118 4.229 4.340 0.013 0.000 0.215 316 Q C 0.351 176.149 176.000 -0.336 0.000 0.983 316 Q CA 1.014 56.739 55.803 -0.130 0.000 0.905 316 Q CB -0.214 28.396 28.738 -0.214 0.000 0.961 316 Q HN 0.803 nan 8.270 nan 0.000 0.503 317 F N -2.016 117.916 119.950 -0.030 0.000 2.746 317 F HA 0.320 4.855 4.527 0.014 0.000 0.320 317 F C 1.285 176.859 175.800 -0.377 0.000 1.097 317 F CA 0.274 58.218 58.000 -0.093 0.000 1.195 317 F CB 1.357 40.406 39.000 0.082 0.000 1.056 317 F HN 0.024 nan 8.300 nan 0.000 0.562 318 G N -0.048 108.649 108.800 -0.171 0.000 2.157 318 G HA2 -0.259 3.709 3.960 0.013 0.000 0.239 318 G HA3 -0.259 3.709 3.960 0.013 0.000 0.239 318 G C -0.011 174.666 174.900 -0.372 0.000 0.982 318 G CA -0.326 44.568 45.100 -0.343 0.000 0.650 318 G HN 0.129 nan 8.290 nan 0.000 0.527 319 F N 0.000 120.047 119.950 0.162 0.000 2.286 319 F HA 0.000 4.535 4.527 0.014 0.000 0.279 319 F CA 0.000 58.103 58.000 0.172 0.000 1.383 319 F CB 0.000 39.117 39.000 0.195 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574