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 1kt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSc RLLNLDGTcA DSYSFVFARD PSGFSPEVQK DATA SEQUENCE IVRQRQEELc LARQYRLIPH NGYcD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 R N 2.233 122.745 120.500 0.020 0.000 2.539 2 R HA 0.285 4.626 4.340 0.001 0.000 0.275 2 R C -0.619 175.708 176.300 0.045 0.000 1.077 2 R CA 0.037 56.155 56.100 0.030 0.000 1.097 2 R CB 0.553 30.869 30.300 0.027 0.000 1.018 2 R HN -0.012 nan 8.270 nan 0.000 0.483 3 D N 2.955 123.392 120.400 0.062 0.000 2.380 3 D HA 0.135 4.776 4.640 0.001 0.000 0.230 3 D C -0.286 176.100 176.300 0.144 0.000 1.154 3 D CA -0.282 53.765 54.000 0.079 0.000 0.859 3 D CB 0.518 41.361 40.800 0.072 0.000 1.045 3 D HN 0.545 nan 8.370 nan 0.000 0.495 4 c N 4.233 122.908 118.600 0.125 0.000 2.780 4 c HA 0.252 4.822 4.570 0.001 0.000 0.287 4 c C 1.013 175.139 174.090 0.061 0.000 1.288 4 c CA -0.473 55.978 56.329 0.205 0.000 1.713 4 c CB -1.282 41.317 42.510 0.148 0.000 1.955 4 c HN 0.401 nan 8.230 nan 0.000 0.613 5 R N 0.757 121.228 120.500 -0.049 0.000 2.458 5 R HA 0.118 4.458 4.340 0.001 0.000 0.303 5 R C 1.152 177.142 176.300 -0.516 0.000 1.013 5 R CA -0.142 55.849 56.100 -0.182 0.000 1.026 5 R CB 0.591 30.832 30.300 -0.097 0.000 0.948 5 R HN 0.172 nan 8.270 nan 0.000 0.417 6 V N 2.274 121.837 119.914 -0.585 0.000 2.392 6 V HA -0.287 3.834 4.120 0.001 0.000 0.249 6 V C 2.228 178.054 176.094 -0.446 0.000 1.059 6 V CA 2.410 64.208 62.300 -0.837 0.000 1.051 6 V CB -0.415 31.220 31.823 -0.312 0.000 0.658 6 V HN 0.947 nan 8.190 nan 0.000 0.455 7 S N 0.536 116.120 115.700 -0.194 0.000 2.507 7 S HA -0.128 4.343 4.470 0.001 0.000 0.235 7 S C 1.913 176.473 174.600 -0.067 0.000 0.988 7 S CA 1.248 59.411 58.200 -0.062 0.000 0.944 7 S CB -0.412 62.766 63.200 -0.036 0.000 0.762 7 S HN 0.744 nan 8.310 nan 0.000 0.526 8 S N 0.042 115.680 115.700 -0.103 0.000 2.524 8 S HA 0.307 4.777 4.470 0.001 0.000 0.216 8 S C 0.140 174.830 174.600 0.150 0.000 0.987 8 S CA -0.691 57.515 58.200 0.010 0.000 0.909 8 S CB -0.628 62.590 63.200 0.031 0.000 0.781 8 S HN 0.301 nan 8.310 nan 0.000 0.521 9 F N 3.973 123.942 119.950 0.032 0.000 2.571 9 F HA 0.406 4.934 4.527 0.001 0.000 0.384 9 F C 1.216 176.998 175.800 -0.029 0.000 1.058 9 F CA -1.207 56.801 58.000 0.013 0.000 1.200 9 F CB -0.090 38.949 39.000 0.065 0.000 1.077 9 F HN 0.013 nan 8.300 nan 0.000 0.558 10 R N 2.437 123.012 120.500 0.125 0.000 2.543 10 R HA 0.426 4.766 4.340 0.001 0.000 0.277 10 R C -0.150 176.146 176.300 -0.006 0.000 1.074 10 R CA -0.278 55.837 56.100 0.025 0.000 1.076 10 R CB 1.045 31.347 30.300 0.003 0.000 0.993 10 R HN 0.516 nan 8.270 nan 0.000 0.459 11 V N -0.832 119.047 119.914 -0.059 0.000 3.158 11 V HA 0.504 4.624 4.120 0.001 0.000 0.315 11 V C -0.129 175.921 176.094 -0.073 0.000 1.148 11 V CA -1.394 60.853 62.300 -0.088 0.000 1.042 11 V CB 1.604 33.312 31.823 -0.191 0.000 1.101 11 V HN 0.485 nan 8.190 nan 0.000 0.448 12 K N 2.084 122.436 120.400 -0.081 0.000 2.430 12 K HA 0.057 4.377 4.320 0.001 0.000 0.280 12 K C 0.277 176.887 176.600 0.016 0.000 1.063 12 K CA 0.684 56.954 56.287 -0.029 0.000 1.071 12 K CB -0.147 32.334 32.500 -0.032 0.000 0.899 12 K HN 0.973 nan 8.250 nan 0.000 0.473 13 E N 4.727 124.945 120.200 0.031 0.000 2.376 13 E HA -0.094 4.257 4.350 0.001 0.000 0.266 13 E C -0.562 176.090 176.600 0.086 0.000 1.009 13 E CA -0.043 56.382 56.400 0.042 0.000 0.902 13 E CB 0.216 29.936 29.700 0.033 0.000 0.972 13 E HN 0.705 nan 8.360 nan 0.000 0.439 14 N N 2.750 121.494 118.700 0.073 0.000 2.725 14 N HA -0.269 4.472 4.740 0.001 0.000 0.251 14 N C -0.610 174.990 175.510 0.149 0.000 1.031 14 N CA 0.814 53.915 53.050 0.084 0.000 0.720 14 N CB -1.595 36.925 38.487 0.055 0.000 0.930 14 N HN 0.461 nan 8.380 nan 0.000 0.543 15 F N 1.580 121.555 119.950 0.041 0.000 2.635 15 F HA 0.011 4.539 4.527 0.001 0.000 0.379 15 F C 0.848 176.718 175.800 0.116 0.000 1.094 15 F CA 0.130 58.184 58.000 0.091 0.000 1.300 15 F CB 0.464 39.482 39.000 0.030 0.000 1.035 15 F HN 0.056 nan 8.300 nan 0.000 0.581 16 D N 6.108 126.129 120.400 -0.631 0.000 2.461 16 D HA 0.176 4.817 4.640 0.001 0.000 0.240 16 D C 0.598 176.447 176.300 -0.753 0.000 1.094 16 D CA -0.327 53.331 54.000 -0.571 0.000 0.868 16 D CB 1.057 41.599 40.800 -0.430 0.000 1.062 16 D HN 0.639 nan 8.370 nan 0.000 0.530 17 K N 1.709 121.788 120.400 -0.535 0.000 2.032 17 K HA -0.145 4.176 4.320 0.001 0.000 0.209 17 K C 1.833 178.385 176.600 -0.081 0.000 1.048 17 K CA 1.496 57.634 56.287 -0.248 0.000 0.927 17 K CB 0.102 32.603 32.500 0.001 0.000 0.712 17 K HN 0.380 nan 8.250 nan 0.000 0.441 18 A N 1.345 124.109 122.820 -0.094 0.000 1.933 18 A HA -0.166 4.155 4.320 0.001 0.000 0.218 18 A C 2.100 179.656 177.584 -0.046 0.000 1.175 18 A CA 1.444 53.454 52.037 -0.045 0.000 0.628 18 A CB -0.396 18.572 19.000 -0.053 0.000 0.814 18 A HN 0.193 nan 8.150 nan 0.000 0.444 19 R N -2.064 118.361 120.500 -0.125 0.000 2.148 19 R HA -0.043 4.298 4.340 0.001 0.000 0.227 19 R C 1.577 177.952 176.300 0.125 0.000 1.103 19 R CA 1.183 57.199 56.100 -0.139 0.000 0.983 19 R CB -0.350 29.637 30.300 -0.521 0.000 0.874 19 R HN 0.486 nan 8.270 nan 0.000 0.451 20 F N 0.833 120.832 119.950 0.082 0.000 2.661 20 F HA 0.286 4.814 4.527 0.001 0.000 0.298 20 F C 0.779 176.692 175.800 0.189 0.000 1.137 20 F CA -0.034 58.113 58.000 0.244 0.000 1.454 20 F CB -0.181 38.926 39.000 0.178 0.000 1.103 20 F HN -0.007 nan 8.300 nan 0.000 0.577 21 A N 0.479 123.381 122.820 0.137 0.000 2.492 21 A HA 0.464 4.785 4.320 0.001 0.000 0.236 21 A C 0.970 178.517 177.584 -0.062 0.000 1.078 21 A CA 0.686 52.773 52.037 0.083 0.000 0.773 21 A CB -0.884 18.154 19.000 0.064 0.000 1.023 21 A HN 0.980 nan 8.150 nan 0.000 0.504 22 G N -0.556 108.217 108.800 -0.046 0.000 2.396 22 G HA2 0.196 4.157 3.960 0.001 0.000 0.254 22 G HA3 0.196 4.157 3.960 0.001 0.000 0.254 22 G C -0.258 174.507 174.900 -0.225 0.000 1.248 22 G CA -0.238 44.765 45.100 -0.162 0.000 1.033 22 G HN 1.347 nan 8.290 nan 0.000 0.502 23 T N 0.595 114.954 114.554 -0.325 0.000 2.817 23 T HA 0.535 4.886 4.350 0.001 0.000 0.293 23 T C -0.835 173.590 174.700 -0.458 0.000 0.964 23 T CA 0.529 62.448 62.100 -0.303 0.000 1.085 23 T CB 0.804 69.531 68.868 -0.234 0.000 0.921 23 T HN 0.489 nan 8.240 nan 0.000 0.502 24 W N 2.314 123.478 121.300 -0.227 0.000 2.715 24 W HA 0.473 5.134 4.660 0.000 0.000 0.331 24 W C -1.121 175.361 176.519 -0.063 0.000 1.031 24 W CA -1.058 56.180 57.345 -0.179 0.000 1.237 24 W CB 1.156 30.324 29.460 -0.487 0.000 1.378 24 W HN 0.611 nan 8.180 nan 0.000 0.454 25 Y N 2.484 123.004 120.300 0.365 0.000 2.326 25 Y HA 0.555 5.106 4.550 0.001 0.000 0.337 25 Y C 0.700 176.886 175.900 0.477 0.000 1.023 25 Y CA -0.940 57.343 58.100 0.305 0.000 1.143 25 Y CB 1.095 39.578 38.460 0.040 0.000 1.183 25 Y HN 0.446 nan 8.280 nan 0.000 0.485 26 A N 4.622 127.802 122.820 0.600 0.000 2.366 26 A HA 0.421 4.741 4.320 0.001 0.000 0.272 26 A C 0.456 178.304 177.584 0.440 0.000 1.135 26 A CA -0.410 51.882 52.037 0.424 0.000 0.804 26 A CB 0.342 19.471 19.000 0.215 0.000 1.064 26 A HN 0.857 nan 8.150 nan 0.000 0.499 27 M N 0.922 120.712 119.600 0.317 0.000 2.393 27 M HA 0.332 4.813 4.480 0.001 0.000 0.270 27 M C 0.572 176.995 176.300 0.205 0.000 1.127 27 M CA 0.774 56.221 55.300 0.245 0.000 1.104 27 M CB -0.543 32.127 32.600 0.117 0.000 1.523 27 M HN 0.857 nan 8.290 nan 0.000 0.546 28 A N 1.595 124.546 122.820 0.220 0.000 2.594 28 A HA 0.734 5.055 4.320 0.001 0.000 0.295 28 A C -1.036 176.704 177.584 0.261 0.000 1.071 28 A CA -0.696 51.470 52.037 0.214 0.000 0.685 28 A CB 2.000 21.106 19.000 0.176 0.000 1.285 28 A HN 0.242 nan 8.150 nan 0.000 0.405 29 K N 0.826 121.361 120.400 0.226 0.000 2.532 29 K HA 0.644 4.965 4.320 0.001 0.000 0.265 29 K C -1.385 175.163 176.600 -0.087 0.000 0.948 29 K CA -0.959 55.361 56.287 0.055 0.000 0.842 29 K CB 2.063 34.488 32.500 -0.125 0.000 1.392 29 K HN 0.422 nan 8.250 nan 0.000 0.436 30 K N 2.269 122.438 120.400 -0.385 0.000 2.265 30 K HA 0.203 4.524 4.320 0.001 0.000 0.267 30 K C -1.248 175.099 176.600 -0.422 0.000 0.994 30 K CA -0.391 55.577 56.287 -0.532 0.000 0.860 30 K CB 1.260 33.245 32.500 -0.860 0.000 1.099 30 K HN 0.688 nan 8.250 nan 0.000 0.448 31 D N 4.842 125.016 120.400 -0.377 0.000 2.283 31 D HA 0.355 4.996 4.640 0.001 0.000 0.248 31 D C -1.915 174.100 176.300 -0.475 0.000 1.072 31 D CA -1.292 52.400 54.000 -0.513 0.000 0.929 31 D CB 1.335 41.947 40.800 -0.313 0.000 1.182 31 D HN 0.359 nan 8.370 nan 0.000 0.433 32 P HA 0.283 nan 4.420 nan 0.000 0.314 32 P C -0.764 176.386 177.300 -0.251 0.000 1.306 32 P CA -0.601 62.286 63.100 -0.354 0.000 0.782 32 P CB 0.969 32.462 31.700 -0.345 0.000 1.337 33 E N -0.778 119.332 120.200 -0.150 0.000 2.366 33 E HA 0.444 4.794 4.350 0.001 0.000 0.266 33 E C 0.642 177.201 176.600 -0.069 0.000 1.051 33 E CA 0.138 56.481 56.400 -0.095 0.000 0.884 33 E CB -0.224 29.440 29.700 -0.060 0.000 1.006 33 E HN 0.808 nan 8.360 nan 0.000 0.417 34 G N 1.163 109.940 108.800 -0.038 0.000 2.681 34 G HA2 -0.259 3.701 3.960 0.001 0.000 0.220 34 G HA3 -0.259 3.701 3.960 0.001 0.000 0.220 34 G C -0.470 174.450 174.900 0.033 0.000 1.353 34 G CA -0.900 44.200 45.100 -0.000 0.000 0.872 34 G HN 0.432 nan 8.290 nan 0.000 0.557 35 L N -0.293 120.968 121.223 0.065 0.000 2.490 35 L HA 0.557 4.898 4.340 0.001 0.000 0.274 35 L C 0.309 177.294 176.870 0.192 0.000 1.201 35 L CA 0.205 55.104 54.840 0.100 0.000 0.869 35 L CB 0.327 42.438 42.059 0.087 0.000 1.123 35 L HN 0.597 nan 8.230 nan 0.000 0.484 36 F N 2.170 122.098 119.950 -0.036 0.000 2.693 36 F HA 0.428 4.955 4.527 0.001 0.000 0.309 36 F C -0.726 175.058 175.800 -0.027 0.000 1.129 36 F CA -0.815 57.144 58.000 -0.068 0.000 0.948 36 F CB 1.189 40.110 39.000 -0.131 0.000 1.315 36 F HN 0.091 nan 8.300 nan 0.000 0.447 37 L N 4.253 125.214 121.223 -0.438 0.000 2.485 37 L HA 0.072 4.413 4.340 0.001 0.000 0.275 37 L C 0.749 177.570 176.870 -0.082 0.000 1.207 37 L CA 0.065 54.759 54.840 -0.244 0.000 0.855 37 L CB 0.401 42.272 42.059 -0.312 0.000 1.114 37 L HN 0.657 nan 8.230 nan 0.000 0.485 38 Q N 1.585 121.371 119.800 -0.024 0.000 2.274 38 Q HA 0.102 4.442 4.340 0.001 0.000 0.198 38 Q C -0.194 175.806 176.000 -0.000 0.000 0.955 38 Q CA 0.758 56.566 55.803 0.008 0.000 0.859 38 Q CB 0.371 29.102 28.738 -0.011 0.000 0.956 38 Q HN 0.917 nan 8.270 nan 0.000 0.516 39 D N -2.398 117.982 120.400 -0.033 0.000 2.779 39 D HA 0.107 4.748 4.640 0.001 0.000 0.331 39 D C -0.786 175.457 176.300 -0.096 0.000 1.331 39 D CA -0.660 53.299 54.000 -0.068 0.000 0.866 39 D CB -0.070 40.682 40.800 -0.080 0.000 1.409 39 D HN -0.031 nan 8.370 nan 0.000 0.486 40 N N -0.754 117.825 118.700 -0.201 0.000 2.727 40 N HA -0.169 4.571 4.740 0.001 0.000 0.249 40 N C -0.678 174.814 175.510 -0.030 0.000 1.048 40 N CA 0.641 53.601 53.050 -0.150 0.000 0.714 40 N CB -1.177 37.321 38.487 0.018 0.000 0.959 40 N HN 0.451 nan 8.380 nan 0.000 0.544 41 I N 0.858 121.412 120.570 -0.026 0.000 2.325 41 I HA 0.274 4.444 4.170 0.001 0.000 0.291 41 I C 0.479 176.704 176.117 0.180 0.000 1.019 41 I CA -0.548 60.792 61.300 0.067 0.000 1.302 41 I CB 1.387 39.411 38.000 0.040 0.000 1.401 41 I HN -0.233 nan 8.210 nan 0.000 0.485 42 V N 5.317 125.277 119.914 0.077 0.000 2.709 42 V HA 0.776 4.896 4.120 0.001 0.000 0.308 42 V C -0.055 176.002 176.094 -0.060 0.000 1.062 42 V CA -0.647 61.635 62.300 -0.030 0.000 0.901 42 V CB 1.733 33.455 31.823 -0.169 0.000 1.003 42 V HN 0.810 nan 8.190 nan 0.000 0.425 43 A N 2.938 125.725 122.820 -0.055 0.000 2.350 43 A HA 0.917 5.238 4.320 0.001 0.000 0.324 43 A C -0.738 176.824 177.584 -0.036 0.000 1.118 43 A CA -0.574 51.430 52.037 -0.054 0.000 0.783 43 A CB 1.652 20.657 19.000 0.008 0.000 1.236 43 A HN 0.855 nan 8.150 nan 0.000 0.457 44 E N 1.358 121.510 120.200 -0.080 0.000 2.235 44 E HA 0.577 4.928 4.350 0.001 0.000 0.252 44 E C -1.856 174.721 176.600 -0.038 0.000 0.886 44 E CA -0.186 56.193 56.400 -0.037 0.000 0.767 44 E CB 0.405 30.057 29.700 -0.080 0.000 1.205 44 E HN 0.394 nan 8.360 nan 0.000 0.421 45 F N 2.085 122.021 119.950 -0.024 0.000 2.385 45 F HA 0.539 5.067 4.527 0.001 0.000 0.336 45 F C 0.389 176.192 175.800 0.004 0.000 1.100 45 F CA -0.138 57.872 58.000 0.016 0.000 1.116 45 F CB 1.753 40.796 39.000 0.071 0.000 1.166 45 F HN 0.269 nan 8.300 nan 0.000 0.511 46 S N 1.380 117.163 115.700 0.138 0.000 2.570 46 S HA 0.804 5.274 4.470 0.001 0.000 0.286 46 S C -1.223 173.428 174.600 0.084 0.000 1.099 46 S CA -0.846 57.407 58.200 0.088 0.000 0.913 46 S CB 2.216 65.443 63.200 0.044 0.000 1.085 46 S HN 0.263 nan 8.310 nan 0.000 0.480 47 V N 2.579 122.535 119.914 0.070 0.000 2.588 47 V HA 0.445 4.566 4.120 0.001 0.000 0.304 47 V C -0.593 175.544 176.094 0.071 0.000 1.042 47 V CA -0.991 61.347 62.300 0.064 0.000 0.877 47 V CB 1.832 33.689 31.823 0.057 0.000 0.996 47 V HN 1.009 nan 8.190 nan 0.000 0.425 48 D N 2.297 122.757 120.400 0.100 0.000 2.451 48 D HA 0.202 4.842 4.640 0.001 0.000 0.259 48 D C 0.919 177.266 176.300 0.079 0.000 1.201 48 D CA -0.595 53.462 54.000 0.095 0.000 1.028 48 D CB 0.778 41.651 40.800 0.123 0.000 1.095 48 D HN 0.571 nan 8.370 nan 0.000 0.539 49 E N -0.533 119.705 120.200 0.063 0.000 2.219 49 E HA -0.210 4.140 4.350 0.001 0.000 0.198 49 E C 0.764 177.398 176.600 0.058 0.000 0.998 49 E CA 1.038 57.468 56.400 0.050 0.000 0.818 49 E CB -0.460 29.263 29.700 0.039 0.000 0.741 49 E HN 0.495 nan 8.360 nan 0.000 0.477 50 N N -0.678 118.069 118.700 0.077 0.000 2.235 50 N HA 0.096 4.836 4.740 0.001 0.000 0.209 50 N C 0.491 176.066 175.510 0.108 0.000 1.122 50 N CA 0.182 53.281 53.050 0.081 0.000 0.845 50 N CB 1.125 39.657 38.487 0.075 0.000 1.004 50 N HN 0.227 nan 8.380 nan 0.000 0.499 51 G N 0.999 109.870 108.800 0.117 0.000 2.176 51 G HA2 -0.265 3.696 3.960 0.001 0.000 0.232 51 G HA3 -0.265 3.696 3.960 0.001 0.000 0.232 51 G C -0.156 174.852 174.900 0.180 0.000 0.986 51 G CA -0.356 44.820 45.100 0.127 0.000 0.643 51 G HN 0.570 nan 8.290 nan 0.000 0.522 52 H N 0.662 119.797 119.070 0.108 0.000 2.819 52 H HA 0.512 5.069 4.556 0.001 0.000 0.303 52 H C 0.477 175.889 175.328 0.139 0.000 1.058 52 H CA -0.070 56.058 56.048 0.134 0.000 1.471 52 H CB 0.490 30.322 29.762 0.118 0.000 1.480 52 H HN 0.366 nan 8.280 nan 0.000 0.517 53 M N 4.860 124.248 119.600 -0.353 0.000 2.216 53 M HA 0.179 4.660 4.480 0.001 0.000 0.356 53 M C -0.576 175.587 176.300 -0.229 0.000 1.205 53 M CA -0.104 55.069 55.300 -0.211 0.000 1.122 53 M CB 0.579 33.074 32.600 -0.175 0.000 1.571 53 M HN 0.682 nan 8.290 nan 0.000 0.464 54 S N 3.432 119.130 115.700 -0.004 0.000 2.685 54 S HA 1.011 5.481 4.470 0.001 0.000 0.282 54 S C -1.247 173.346 174.600 -0.012 0.000 1.159 54 S CA -0.684 57.547 58.200 0.053 0.000 0.833 54 S CB 1.960 65.176 63.200 0.027 0.000 1.151 54 S HN 1.019 nan 8.310 nan 0.000 0.485 55 A N 0.745 123.463 122.820 -0.170 0.000 2.594 55 A HA 0.864 5.184 4.320 0.001 0.000 0.295 55 A C -0.248 177.144 177.584 -0.320 0.000 1.071 55 A CA -0.418 51.402 52.037 -0.363 0.000 0.685 55 A CB 1.126 19.643 19.000 -0.804 0.000 1.285 55 A HN 1.641 nan 8.150 nan 0.000 0.405 56 T N -1.079 113.312 114.554 -0.272 0.000 2.952 56 T HA 0.919 5.270 4.350 0.001 0.000 0.286 56 T C -0.171 174.399 174.700 -0.216 0.000 1.024 56 T CA -0.128 61.834 62.100 -0.231 0.000 1.029 56 T CB 1.771 70.542 68.868 -0.162 0.000 1.094 56 T HN 2.311 nan 8.240 nan 0.000 0.515 57 A N 1.349 124.061 122.820 -0.180 0.000 2.547 57 A HA 0.739 5.060 4.320 0.001 0.000 0.297 57 A C -1.176 176.347 177.584 -0.102 0.000 1.056 57 A CA -1.125 50.828 52.037 -0.140 0.000 0.688 57 A CB 1.408 20.316 19.000 -0.154 0.000 1.282 57 A HN 0.836 nan 8.150 nan 0.000 0.400 58 K N 0.272 120.632 120.400 -0.067 0.000 2.375 58 K HA 0.818 5.139 4.320 0.001 0.000 0.249 58 K C -0.165 176.428 176.600 -0.013 0.000 0.942 58 K CA -0.400 55.868 56.287 -0.033 0.000 0.806 58 K CB 2.718 35.209 32.500 -0.015 0.000 1.227 58 K HN 1.380 nan 8.250 nan 0.000 0.430 59 G N 0.995 109.798 108.800 0.006 0.000 2.519 59 G HA2 0.264 4.225 3.960 0.001 0.000 0.292 59 G HA3 0.264 4.225 3.960 0.001 0.000 0.292 59 G C -1.644 173.279 174.900 0.039 0.000 1.507 59 G CA -1.182 43.927 45.100 0.015 0.000 0.806 59 G HN 0.556 nan 8.290 nan 0.000 0.523 60 R N -0.794 119.729 120.500 0.039 0.000 2.490 60 R HA 0.794 5.134 4.340 0.001 0.000 0.278 60 R C -0.664 175.643 176.300 0.011 0.000 1.069 60 R CA -0.804 55.322 56.100 0.045 0.000 1.080 60 R CB 1.957 32.228 30.300 -0.050 0.000 1.030 60 R HN 0.685 nan 8.270 nan 0.000 0.491 61 V N 1.292 121.231 119.914 0.043 0.000 3.048 61 V HA 0.360 4.480 4.120 0.001 0.000 0.303 61 V C -1.109 175.026 176.094 0.068 0.000 1.214 61 V CA -1.020 61.304 62.300 0.041 0.000 0.984 61 V CB 2.406 34.257 31.823 0.046 0.000 1.054 61 V HN 0.804 nan 8.190 nan 0.000 0.430 62 R N 4.945 125.475 120.500 0.051 0.000 2.198 62 R HA 0.568 4.909 4.340 0.001 0.000 0.339 62 R C -0.544 175.785 176.300 0.048 0.000 1.020 62 R CA -0.429 55.704 56.100 0.055 0.000 0.864 62 R CB 0.889 31.206 30.300 0.029 0.000 1.105 62 R HN 0.701 nan 8.270 nan 0.000 0.463 63 L N 3.037 124.289 121.223 0.049 0.000 2.482 63 L HA 0.038 4.379 4.340 0.001 0.000 0.242 63 L C 1.658 178.482 176.870 -0.076 0.000 1.210 63 L CA -0.912 53.922 54.840 -0.010 0.000 0.819 63 L CB 0.183 42.204 42.059 -0.064 0.000 1.203 63 L HN 0.430 nan 8.230 nan 0.000 0.495 64 L N 1.073 122.229 121.223 -0.111 0.000 2.197 64 L HA -0.214 4.126 4.340 0.001 0.000 0.215 64 L C 1.471 178.234 176.870 -0.179 0.000 1.095 64 L CA 1.671 56.435 54.840 -0.126 0.000 0.764 64 L CB -1.738 40.242 42.059 -0.131 0.000 0.897 64 L HN 0.834 nan 8.230 nan 0.000 0.436 65 N N -1.808 116.711 118.700 -0.302 0.000 2.273 65 N HA 0.007 4.747 4.740 0.001 0.000 0.231 65 N C 0.668 176.047 175.510 -0.218 0.000 1.134 65 N CA 0.261 53.095 53.050 -0.360 0.000 0.856 65 N CB -0.482 37.569 38.487 -0.728 0.000 1.068 65 N HN 0.178 nan 8.380 nan 0.000 0.510 66 N N -1.397 117.247 118.700 -0.095 0.000 2.895 66 N HA -0.188 4.553 4.740 0.001 0.000 0.237 66 N C -1.071 174.526 175.510 0.145 0.000 0.934 66 N CA 1.024 54.087 53.050 0.021 0.000 0.984 66 N CB -0.908 37.595 38.487 0.027 0.000 1.089 66 N HN 0.356 nan 8.380 nan 0.000 0.604 67 W N 1.423 122.711 121.300 -0.020 0.000 2.477 67 W HA 0.083 4.744 4.660 0.001 0.000 0.339 67 W C 0.712 177.238 176.519 0.011 0.000 1.195 67 W CA -0.037 57.300 57.345 -0.013 0.000 1.324 67 W CB -0.165 29.269 29.460 -0.044 0.000 1.170 67 W HN 0.078 nan 8.180 nan 0.000 0.570 68 D N 2.406 122.956 120.400 0.251 0.000 2.412 68 D HA 0.338 4.979 4.640 0.001 0.000 0.224 68 D C -0.733 175.709 176.300 0.237 0.000 1.093 68 D CA -0.101 54.006 54.000 0.179 0.000 0.850 68 D CB 0.733 41.604 40.800 0.119 0.000 1.046 68 D HN 0.111 nan 8.370 nan 0.000 0.507 69 V N 0.476 120.534 119.914 0.239 0.000 2.960 69 V HA 0.587 4.707 4.120 0.001 0.000 0.315 69 V C -0.189 176.055 176.094 0.250 0.000 1.087 69 V CA -0.952 61.502 62.300 0.257 0.000 0.982 69 V CB 1.703 33.699 31.823 0.288 0.000 1.039 69 V HN 0.470 nan 8.190 nan 0.000 0.437 70 c N 3.728 122.458 118.600 0.217 0.000 2.281 70 c HA 0.792 5.362 4.570 0.001 0.000 0.336 70 c C 1.007 175.169 174.090 0.120 0.000 1.217 70 c CA 0.046 56.475 56.329 0.167 0.000 1.730 70 c CB -0.583 42.001 42.510 0.122 0.000 2.338 70 c HN 1.191 nan 8.230 nan 0.000 0.521 71 A N 3.831 126.707 122.820 0.094 0.000 2.331 71 A HA 0.472 4.792 4.320 0.001 0.000 0.283 71 A C -0.089 177.500 177.584 0.009 0.000 1.142 71 A CA -0.161 51.910 52.037 0.057 0.000 0.812 71 A CB 0.284 19.314 19.000 0.049 0.000 1.074 71 A HN 0.846 nan 8.150 nan 0.000 0.497 72 D N 3.667 124.058 120.400 -0.015 0.000 2.441 72 D HA 0.366 5.006 4.640 0.001 0.000 0.231 72 D C -0.361 175.892 176.300 -0.078 0.000 1.073 72 D CA -0.046 53.927 54.000 -0.045 0.000 0.850 72 D CB 1.173 41.951 40.800 -0.036 0.000 1.062 72 D HN 0.387 nan 8.370 nan 0.000 0.524 73 M N 1.258 120.789 119.600 -0.114 0.000 2.598 73 M HA 0.516 4.996 4.480 0.001 0.000 0.317 73 M C -0.135 175.993 176.300 -0.286 0.000 1.201 73 M CA -1.103 54.095 55.300 -0.171 0.000 0.971 73 M CB 2.014 34.531 32.600 -0.138 0.000 1.657 73 M HN -0.051 nan 8.290 nan 0.000 0.470 74 V N 0.120 119.742 119.914 -0.487 0.000 2.760 74 V HA 0.908 5.028 4.120 0.001 0.000 0.309 74 V C 0.020 175.631 176.094 -0.805 0.000 1.077 74 V CA -0.787 61.100 62.300 -0.688 0.000 0.910 74 V CB 1.985 33.238 31.823 -0.950 0.000 1.008 74 V HN 1.030 nan 8.190 nan 0.000 0.424 75 G N 0.590 109.018 108.800 -0.620 0.000 2.620 75 G HA2 0.643 4.603 3.960 0.001 0.000 0.301 75 G HA3 0.643 4.603 3.960 0.001 0.000 0.301 75 G C -1.129 173.463 174.900 -0.513 0.000 1.347 75 G CA -0.569 44.194 45.100 -0.562 0.000 0.971 75 G HN 0.666 nan 8.290 nan 0.000 0.488 76 T N 0.287 114.599 114.554 -0.404 0.000 2.863 76 T HA 0.691 5.042 4.350 0.001 0.000 0.285 76 T C -1.382 173.123 174.700 -0.325 0.000 1.009 76 T CA -0.463 61.522 62.100 -0.191 0.000 0.989 76 T CB 0.570 69.552 68.868 0.189 0.000 1.004 76 T HN 0.223 nan 8.240 nan 0.000 0.455 77 F N 2.427 122.382 119.950 0.009 0.000 2.444 77 F HA 0.437 4.964 4.527 0.001 0.000 0.342 77 F C 0.902 176.846 175.800 0.239 0.000 1.121 77 F CA -0.772 57.254 58.000 0.042 0.000 0.997 77 F CB 2.050 40.897 39.000 -0.255 0.000 1.130 77 F HN 0.347 nan 8.300 nan 0.000 0.454 78 T N 2.670 117.514 114.554 0.482 0.000 2.749 78 T HA 0.242 4.593 4.350 0.001 0.000 0.287 78 T C -0.592 174.381 174.700 0.455 0.000 0.970 78 T CA -0.772 61.581 62.100 0.421 0.000 0.980 78 T CB 0.450 69.488 68.868 0.283 0.000 0.924 78 T HN 0.406 nan 8.240 nan 0.000 0.456 79 D N 2.398 123.024 120.400 0.376 0.000 2.382 79 D HA 0.376 5.016 4.640 0.001 0.000 0.240 79 D C 0.964 177.282 176.300 0.030 0.000 1.146 79 D CA 0.238 54.331 54.000 0.155 0.000 0.897 79 D CB 0.669 41.564 40.800 0.158 0.000 1.197 79 D HN 0.585 nan 8.370 nan 0.000 0.432 80 T N -2.345 112.144 114.554 -0.109 0.000 2.773 80 T HA 0.354 4.704 4.350 0.001 0.000 0.278 80 T C 0.801 175.445 174.700 -0.093 0.000 1.011 80 T CA -0.778 61.278 62.100 -0.074 0.000 1.014 80 T CB 1.076 69.898 68.868 -0.077 0.000 1.293 80 T HN 0.438 nan 8.240 nan 0.000 0.554 81 E N -0.174 119.983 120.200 -0.072 0.000 2.478 81 E HA 0.006 4.357 4.350 0.001 0.000 0.198 81 E C 0.179 176.718 176.600 -0.102 0.000 1.046 81 E CA 0.460 56.819 56.400 -0.068 0.000 0.870 81 E CB 0.039 29.711 29.700 -0.046 0.000 0.818 81 E HN 0.546 nan 8.360 nan 0.000 0.527 82 D N 0.441 120.745 120.400 -0.159 0.000 2.381 82 D HA 0.153 4.793 4.640 0.001 0.000 0.235 82 D C -1.886 174.270 176.300 -0.241 0.000 1.068 82 D CA -2.759 51.121 54.000 -0.200 0.000 0.832 82 D CB 1.775 42.410 40.800 -0.275 0.000 1.101 82 D HN -0.185 nan 8.370 nan 0.000 0.515 83 P HA 0.001 nan 4.420 nan 0.000 0.228 83 P C 0.538 177.741 177.300 -0.162 0.000 1.151 83 P CA 0.581 63.609 63.100 -0.121 0.000 0.770 83 P CB 0.359 32.075 31.700 0.027 0.000 0.786 84 A N -1.339 121.327 122.820 -0.256 0.000 2.308 84 A HA 0.114 4.434 4.320 0.001 0.000 0.217 84 A C 0.705 178.029 177.584 -0.433 0.000 1.216 84 A CA 0.248 52.060 52.037 -0.375 0.000 0.864 84 A CB -0.266 18.549 19.000 -0.308 0.000 0.902 84 A HN 0.104 nan 8.150 nan 0.000 0.499 85 K N -0.123 119.945 120.400 -0.553 0.000 2.358 85 K HA 0.630 4.951 4.320 0.001 0.000 0.260 85 K C -1.642 174.742 176.600 -0.359 0.000 0.956 85 K CA -0.184 55.864 56.287 -0.398 0.000 0.834 85 K CB 1.420 33.538 32.500 -0.638 0.000 1.102 85 K HN 0.228 nan 8.250 nan 0.000 0.431 86 F N 1.076 121.188 119.950 0.269 0.000 2.611 86 F HA 0.429 4.956 4.527 0.001 0.000 0.324 86 F C 0.191 176.200 175.800 0.350 0.000 1.061 86 F CA -1.212 56.968 58.000 0.300 0.000 0.954 86 F CB 1.396 40.612 39.000 0.360 0.000 1.301 86 F HN 0.009 nan 8.300 nan 0.000 0.482 87 K N 2.453 123.143 120.400 0.483 0.000 2.240 87 K HA 0.390 4.711 4.320 0.001 0.000 0.271 87 K C -0.896 175.897 176.600 0.320 0.000 1.018 87 K CA -0.284 56.219 56.287 0.360 0.000 0.874 87 K CB 1.770 34.420 32.500 0.250 0.000 1.098 87 K HN 0.712 nan 8.250 nan 0.000 0.458 88 M N 3.202 122.948 119.600 0.243 0.000 2.101 88 M HA 0.181 4.661 4.480 0.001 0.000 0.340 88 M C -0.412 175.944 176.300 0.094 0.000 1.057 88 M CA -0.453 54.847 55.300 0.001 0.000 0.984 88 M CB 0.733 33.298 32.600 -0.060 0.000 1.560 88 M HN 0.357 nan 8.290 nan 0.000 0.435 89 K N 5.421 125.859 120.400 0.063 0.000 2.201 89 K HA 0.347 4.668 4.320 0.001 0.000 0.278 89 K C -1.870 174.847 176.600 0.194 0.000 1.027 89 K CA -0.337 56.040 56.287 0.151 0.000 0.909 89 K CB 0.771 33.379 32.500 0.180 0.000 1.062 89 K HN 0.681 nan 8.250 nan 0.000 0.465 90 Y N 1.528 121.906 120.300 0.130 0.000 2.581 90 Y HA 0.734 5.284 4.550 0.001 0.000 0.345 90 Y C -1.402 174.645 175.900 0.244 0.000 1.036 90 Y CA -1.286 56.818 58.100 0.005 0.000 1.042 90 Y CB 0.860 39.263 38.460 -0.094 0.000 1.289 90 Y HN 0.732 nan 8.280 nan 0.000 0.471 91 W N 0.603 121.937 121.300 0.056 0.000 2.959 91 W HA 0.872 5.532 4.660 0.001 0.000 0.358 91 W C -1.254 175.278 176.519 0.023 0.000 1.228 91 W CA -1.658 55.684 57.345 -0.006 0.000 1.183 91 W CB 0.998 30.421 29.460 -0.062 0.000 1.467 91 W HN 0.873 nan 8.180 nan 0.000 0.578 92 G N 0.061 108.988 108.800 0.212 0.000 2.489 92 G HA2 0.462 4.423 3.960 0.001 0.000 0.327 92 G HA3 0.462 4.423 3.960 0.001 0.000 0.327 92 G C -0.265 174.693 174.900 0.096 0.000 1.189 92 G CA -0.653 44.483 45.100 0.061 0.000 0.962 92 G HN 0.665 nan 8.290 nan 0.000 0.486 93 V N 0.791 120.709 119.914 0.007 0.000 2.343 93 V HA 0.014 4.134 4.120 0.001 0.000 0.247 93 V C 1.979 178.035 176.094 -0.064 0.000 1.051 93 V CA 2.015 64.317 62.300 0.004 0.000 1.036 93 V CB -0.816 30.995 31.823 -0.019 0.000 0.654 93 V HN 0.824 nan 8.190 nan 0.000 0.451 94 A N 0.183 122.888 122.820 -0.191 0.000 2.327 94 A HA 0.429 4.750 4.320 0.001 0.000 0.283 94 A C 1.433 178.773 177.584 -0.406 0.000 1.127 94 A CA 0.366 52.157 52.037 -0.410 0.000 0.810 94 A CB 0.681 19.157 19.000 -0.873 0.000 1.066 94 A HN 0.469 nan 8.150 nan 0.000 0.492 95 S N 1.160 116.682 115.700 -0.296 0.000 2.489 95 S HA -0.097 4.374 4.470 0.001 0.000 0.228 95 S C 1.071 175.644 174.600 -0.045 0.000 0.995 95 S CA 1.248 59.382 58.200 -0.110 0.000 0.934 95 S CB -0.653 62.536 63.200 -0.018 0.000 0.771 95 S HN 1.034 nan 8.310 nan 0.000 0.522 96 F N 1.149 121.140 119.950 0.068 0.000 2.811 96 F HA 0.514 5.042 4.527 0.001 0.000 0.301 96 F C 0.365 176.203 175.800 0.063 0.000 1.151 96 F CA -1.236 56.799 58.000 0.059 0.000 1.412 96 F CB -0.839 38.202 39.000 0.068 0.000 1.113 96 F HN 0.031 nan 8.300 nan 0.000 0.579 97 L N 1.237 122.479 121.223 0.032 0.000 2.418 97 L HA 0.229 4.569 4.340 0.001 0.000 0.265 97 L C 0.757 177.697 176.870 0.116 0.000 1.143 97 L CA -0.613 54.292 54.840 0.109 0.000 0.809 97 L CB 0.576 42.646 42.059 0.018 0.000 1.124 97 L HN 0.165 nan 8.230 nan 0.000 0.456 98 Q N 1.715 121.600 119.800 0.142 0.000 2.395 98 Q HA 0.145 4.486 4.340 0.001 0.000 0.271 98 Q C -1.152 174.924 176.000 0.126 0.000 1.026 98 Q CA 0.303 56.193 55.803 0.144 0.000 0.900 98 Q CB 0.761 29.617 28.738 0.197 0.000 1.266 98 Q HN 0.469 nan 8.270 nan 0.000 0.430 99 K N 0.920 121.315 120.400 -0.007 0.000 2.385 99 K HA 0.845 5.166 4.320 0.001 0.000 0.248 99 K C -0.681 175.625 176.600 -0.490 0.000 0.955 99 K CA -0.541 55.605 56.287 -0.234 0.000 0.816 99 K CB 2.253 34.700 32.500 -0.088 0.000 1.250 99 K HN 0.824 nan 8.250 nan 0.000 0.434 100 G N 0.780 109.026 108.800 -0.923 0.000 2.348 100 G HA2 0.270 4.230 3.960 0.001 0.000 0.296 100 G HA3 0.270 4.230 3.960 0.001 0.000 0.296 100 G C -1.864 172.848 174.900 -0.314 0.000 1.258 100 G CA -0.905 43.875 45.100 -0.533 0.000 0.868 100 G HN 0.522 nan 8.290 nan 0.000 0.488 101 N N 0.929 119.659 118.700 0.050 0.000 2.558 101 N HA 0.501 5.242 4.740 0.001 0.000 0.285 101 N C -2.110 173.544 175.510 0.239 0.000 1.112 101 N CA -0.608 52.543 53.050 0.167 0.000 0.857 101 N CB 2.202 40.747 38.487 0.095 0.000 1.376 101 N HN 0.342 nan 8.380 nan 0.000 0.526 102 D N 0.478 121.062 120.400 0.306 0.000 2.350 102 D HA 0.241 4.881 4.640 0.001 0.000 0.245 102 D C -0.531 175.891 176.300 0.203 0.000 1.036 102 D CA -0.427 53.720 54.000 0.245 0.000 0.848 102 D CB 1.351 42.347 40.800 0.326 0.000 1.307 102 D HN 0.280 nan 8.370 nan 0.000 0.469 103 D N 0.426 120.883 120.400 0.095 0.000 2.449 103 D HA 0.025 4.665 4.640 0.001 0.000 0.236 103 D C -0.077 176.305 176.300 0.137 0.000 1.149 103 D CA 0.812 54.871 54.000 0.098 0.000 0.878 103 D CB 0.335 41.056 40.800 -0.130 0.000 1.198 103 D HN 0.345 nan 8.370 nan 0.000 0.446 104 H N 1.108 120.339 119.070 0.270 0.000 3.092 104 H HA 0.277 4.834 4.556 0.001 0.000 0.308 104 H C -1.414 174.223 175.328 0.515 0.000 1.047 104 H CA -0.760 55.492 56.048 0.339 0.000 1.466 104 H CB 0.338 30.402 29.762 0.504 0.000 1.597 104 H HN 0.207 nan 8.280 nan 0.000 0.512 105 W N 5.897 127.191 121.300 -0.010 0.000 2.529 105 W HA 0.354 5.015 4.660 0.001 0.000 0.321 105 W C -0.821 175.610 176.519 -0.146 0.000 1.047 105 W CA -1.268 56.072 57.345 -0.008 0.000 1.216 105 W CB 0.951 30.459 29.460 0.080 0.000 1.357 105 W HN 0.431 nan 8.180 nan 0.000 0.489 106 I N 6.007 126.531 120.570 -0.077 0.000 2.269 106 I HA 0.009 4.180 4.170 0.001 0.000 0.293 106 I C 1.123 177.147 176.117 -0.155 0.000 1.106 106 I CA -0.605 60.530 61.300 -0.275 0.000 1.248 106 I CB -0.024 37.529 38.000 -0.744 0.000 1.444 106 I HN 0.340 nan 8.210 nan 0.000 0.497 107 I N 3.046 123.591 120.570 -0.041 0.000 2.286 107 I HA -0.054 4.117 4.170 0.001 0.000 0.245 107 I C 0.771 176.859 176.117 -0.048 0.000 1.104 107 I CA 1.343 62.633 61.300 -0.016 0.000 1.397 107 I CB -0.491 37.510 38.000 0.001 0.000 1.072 107 I HN 0.525 nan 8.210 nan 0.000 0.417 108 D N -1.385 118.980 120.400 -0.060 0.000 2.648 108 D HA 0.402 5.042 4.640 0.001 0.000 0.244 108 D C -1.014 175.150 176.300 -0.226 0.000 1.244 108 D CA -0.141 53.817 54.000 -0.070 0.000 0.772 108 D CB 2.063 42.898 40.800 0.058 0.000 1.379 108 D HN -0.042 nan 8.370 nan 0.000 0.428 109 T N 0.005 114.306 114.554 -0.422 0.000 2.886 109 T HA 0.389 4.740 4.350 0.001 0.000 0.330 109 T C -1.293 172.941 174.700 -0.777 0.000 1.488 109 T CA -0.447 61.167 62.100 -0.810 0.000 1.054 109 T CB 1.095 69.650 68.868 -0.522 0.000 1.348 109 T HN 0.393 nan 8.240 nan 0.000 0.489 110 D N 1.276 121.209 120.400 -0.779 0.000 2.431 110 D HA 0.135 4.775 4.640 0.001 0.000 0.213 110 D C 0.714 177.051 176.300 0.062 0.000 1.130 110 D CA -0.091 53.782 54.000 -0.212 0.000 0.834 110 D CB -0.374 40.456 40.800 0.050 0.000 0.985 110 D HN 0.683 nan 8.370 nan 0.000 0.504 111 Y N 0.589 120.944 120.300 0.093 0.000 3.681 111 Y HA -0.363 4.187 4.550 0.001 0.000 0.406 111 Y C 1.292 177.258 175.900 0.109 0.000 1.163 111 Y CA 1.952 60.166 58.100 0.190 0.000 2.338 111 Y CB -1.495 37.032 38.460 0.111 0.000 0.885 111 Y HN 0.331 nan 8.280 nan 0.000 0.491 112 E N -1.859 118.463 120.200 0.203 0.000 2.514 112 E HA 0.217 4.568 4.350 0.001 0.000 0.215 112 E C 1.195 177.865 176.600 0.117 0.000 0.946 112 E CA 0.913 57.370 56.400 0.095 0.000 1.038 112 E CB 0.510 30.263 29.700 0.088 0.000 1.069 112 E HN 0.470 nan 8.360 nan 0.000 0.503 113 T N 0.328 115.026 114.554 0.239 0.000 3.174 113 T HA 0.187 4.538 4.350 0.001 0.000 0.252 113 T C -0.129 174.931 174.700 0.600 0.000 0.984 113 T CA 0.148 62.468 62.100 0.366 0.000 1.113 113 T CB 0.180 69.277 68.868 0.382 0.000 1.088 113 T HN 0.215 nan 8.240 nan 0.000 0.442 114 F N 0.747 120.915 119.950 0.363 0.000 2.629 114 F HA 0.901 5.429 4.527 0.001 0.000 0.316 114 F C -1.404 174.517 175.800 0.202 0.000 1.081 114 F CA -2.023 56.168 58.000 0.318 0.000 0.954 114 F CB 1.185 40.097 39.000 -0.147 0.000 1.337 114 F HN 0.140 nan 8.300 nan 0.000 0.474 115 A N 1.506 124.355 122.820 0.048 0.000 2.549 115 A HA 0.752 5.073 4.320 0.001 0.000 0.297 115 A C -2.106 175.558 177.584 0.132 0.000 1.061 115 A CA -0.814 51.125 52.037 -0.163 0.000 0.690 115 A CB 1.694 20.433 19.000 -0.436 0.000 1.287 115 A HN 0.971 nan 8.150 nan 0.000 0.402 116 V N 2.898 122.874 119.914 0.103 0.000 2.378 116 V HA 0.514 4.635 4.120 0.001 0.000 0.288 116 V C -0.105 176.044 176.094 0.092 0.000 1.016 116 V CA -0.547 61.828 62.300 0.125 0.000 0.840 116 V CB 1.310 33.198 31.823 0.109 0.000 0.994 116 V HN 0.917 nan 8.190 nan 0.000 0.431 117 Q N 3.968 123.856 119.800 0.146 0.000 2.257 117 Q HA 0.517 4.858 4.340 0.001 0.000 0.262 117 Q C -2.150 173.934 176.000 0.141 0.000 0.997 117 Q CA -0.616 55.249 55.803 0.105 0.000 0.873 117 Q CB 2.673 31.524 28.738 0.188 0.000 1.312 117 Q HN 0.736 nan 8.270 nan 0.000 0.450 118 Y N 0.214 120.453 120.300 -0.103 0.000 2.513 118 Y HA 0.469 5.020 4.550 0.001 0.000 0.340 118 Y C -1.681 173.993 175.900 -0.377 0.000 1.055 118 Y CA -0.477 57.516 58.100 -0.178 0.000 1.020 118 Y CB 2.191 40.603 38.460 -0.080 0.000 1.301 118 Y HN 0.567 nan 8.280 nan 0.000 0.453 119 S N 4.879 119.906 115.700 -1.122 0.000 2.672 119 S HA 0.455 4.925 4.470 0.001 0.000 0.291 119 S C -1.675 172.170 174.600 -1.257 0.000 1.145 119 S CA -0.543 56.967 58.200 -1.150 0.000 1.013 119 S CB 0.552 63.047 63.200 -1.175 0.000 1.017 119 S HN 0.881 nan 8.310 nan 0.000 0.487 120 c N 6.622 124.609 118.600 -1.021 0.000 2.239 120 c HA 0.547 5.117 4.570 0.001 0.000 0.325 120 c C 1.470 175.346 174.090 -0.357 0.000 1.231 120 c CA -0.500 55.457 56.329 -0.620 0.000 1.652 120 c CB -0.732 41.532 42.510 -0.411 0.000 2.284 120 c HN 1.114 nan 8.230 nan 0.000 0.499 121 R N 2.476 122.835 120.500 -0.236 0.000 2.240 121 R HA 0.218 4.558 4.340 0.001 0.000 0.203 121 R C -0.418 175.837 176.300 -0.075 0.000 1.011 121 R CA 0.456 56.492 56.100 -0.106 0.000 1.007 121 R CB 0.136 30.417 30.300 -0.033 0.000 0.911 121 R HN 0.591 nan 8.270 nan 0.000 0.468 122 L N 0.441 121.612 121.223 -0.086 0.000 2.588 122 L HA 0.334 4.674 4.340 0.001 0.000 0.263 122 L C -1.599 175.239 176.870 -0.053 0.000 0.935 122 L CA -0.400 54.407 54.840 -0.055 0.000 0.891 122 L CB 1.809 43.845 42.059 -0.039 0.000 1.318 122 L HN -0.148 nan 8.230 nan 0.000 0.409 123 L N 4.368 125.566 121.223 -0.040 0.000 2.334 123 L HA 0.499 4.839 4.340 0.001 0.000 0.277 123 L C 0.279 177.134 176.870 -0.025 0.000 1.075 123 L CA -0.642 54.177 54.840 -0.035 0.000 0.804 123 L CB 1.138 43.179 42.059 -0.029 0.000 1.174 123 L HN 0.652 nan 8.230 nan 0.000 0.438 124 N N 1.503 120.190 118.700 -0.022 0.000 2.424 124 N HA 0.193 4.934 4.740 0.001 0.000 0.257 124 N C 1.037 176.538 175.510 -0.015 0.000 1.250 124 N CA -0.306 52.734 53.050 -0.016 0.000 0.946 124 N CB 1.292 39.772 38.487 -0.012 0.000 1.175 124 N HN 0.521 nan 8.380 nan 0.000 0.477 125 L N 0.204 121.420 121.223 -0.011 0.000 2.191 125 L HA -0.179 4.161 4.340 0.001 0.000 0.212 125 L C 1.255 178.119 176.870 -0.010 0.000 1.103 125 L CA 1.130 55.964 54.840 -0.009 0.000 0.769 125 L CB -0.369 41.685 42.059 -0.007 0.000 0.908 125 L HN 0.574 nan 8.230 nan 0.000 0.438 126 D N -0.937 119.456 120.400 -0.011 0.000 2.340 126 D HA 0.058 4.698 4.640 0.001 0.000 0.220 126 D C 1.471 177.760 176.300 -0.018 0.000 1.039 126 D CA 0.733 54.726 54.000 -0.011 0.000 0.866 126 D CB 0.303 41.099 40.800 -0.007 0.000 0.913 126 D HN 0.247 nan 8.370 nan 0.000 0.523 127 G N -0.015 108.771 108.800 -0.024 0.000 2.195 127 G HA2 -0.287 3.673 3.960 0.001 0.000 0.246 127 G HA3 -0.287 3.673 3.960 0.001 0.000 0.246 127 G C 0.613 175.478 174.900 -0.058 0.000 0.984 127 G CA 0.520 45.596 45.100 -0.040 0.000 0.633 127 G HN 0.794 nan 8.290 nan 0.000 0.525 128 T N -2.074 112.458 114.554 -0.037 0.000 2.754 128 T HA 0.490 4.840 4.350 0.001 0.000 0.286 128 T C 0.866 175.556 174.700 -0.016 0.000 0.997 128 T CA 0.092 62.176 62.100 -0.027 0.000 0.982 128 T CB 1.687 70.561 68.868 0.009 0.000 1.027 128 T HN 1.051 nan 8.240 nan 0.000 0.529 129 c N 0.906 119.518 118.600 0.020 0.000 2.369 129 c HA 0.737 5.307 4.570 0.001 0.000 0.358 129 c C 1.579 175.668 174.090 -0.001 0.000 1.274 129 c CA 0.044 56.381 56.329 0.014 0.000 1.935 129 c CB -0.661 41.890 42.510 0.069 0.000 2.431 129 c HN 1.030 nan 8.230 nan 0.000 0.545 130 A N 3.021 125.826 122.820 -0.025 0.000 2.095 130 A HA 0.254 4.574 4.320 0.001 0.000 0.212 130 A C 0.262 177.819 177.584 -0.045 0.000 1.162 130 A CA 0.693 52.713 52.037 -0.029 0.000 0.753 130 A CB -0.013 18.970 19.000 -0.028 0.000 0.840 130 A HN 0.855 nan 8.150 nan 0.000 0.468 131 D N -0.350 120.010 120.400 -0.067 0.000 2.470 131 D HA 0.423 5.063 4.640 0.001 0.000 0.233 131 D C -0.821 175.396 176.300 -0.138 0.000 1.372 131 D CA 0.153 54.101 54.000 -0.088 0.000 0.994 131 D CB 1.228 41.986 40.800 -0.070 0.000 1.377 131 D HN 0.172 nan 8.370 nan 0.000 0.586 132 S N 1.875 117.477 115.700 -0.163 0.000 2.599 132 S HA 0.886 5.357 4.470 0.001 0.000 0.294 132 S C -0.840 173.620 174.600 -0.233 0.000 1.094 132 S CA -0.808 57.230 58.200 -0.271 0.000 0.931 132 S CB 1.489 64.569 63.200 -0.200 0.000 1.093 132 S HN 0.449 nan 8.310 nan 0.000 0.488 133 Y N -1.380 118.676 120.300 -0.406 0.000 2.581 133 Y HA 0.875 5.425 4.550 0.001 0.000 0.345 133 Y C -0.569 175.148 175.900 -0.305 0.000 1.036 133 Y CA -0.970 56.876 58.100 -0.423 0.000 1.042 133 Y CB 1.502 39.651 38.460 -0.519 0.000 1.289 133 Y HN 0.851 nan 8.280 nan 0.000 0.471 134 S N 1.649 117.288 115.700 -0.102 0.000 2.543 134 S HA 0.698 5.169 4.470 0.001 0.000 0.273 134 S C -2.197 172.393 174.600 -0.018 0.000 1.152 134 S CA -0.567 57.638 58.200 0.009 0.000 0.910 134 S CB 0.512 63.794 63.200 0.137 0.000 1.105 134 S HN 0.551 nan 8.310 nan 0.000 0.465 135 F N 2.687 122.719 119.950 0.137 0.000 2.480 135 F HA 0.603 5.130 4.527 0.001 0.000 0.329 135 F C -0.013 175.701 175.800 -0.142 0.000 1.091 135 F CA -0.699 57.243 58.000 -0.096 0.000 0.972 135 F CB 2.098 40.756 39.000 -0.571 0.000 1.150 135 F HN 0.311 nan 8.300 nan 0.000 0.467 136 V N 4.536 124.511 119.914 0.101 0.000 2.350 136 V HA 0.344 4.464 4.120 0.001 0.000 0.276 136 V C -0.562 175.620 176.094 0.146 0.000 1.028 136 V CA -0.657 61.726 62.300 0.137 0.000 0.860 136 V CB 0.448 32.373 31.823 0.170 0.000 0.990 136 V HN 0.448 nan 8.190 nan 0.000 0.453 137 F N 2.617 122.765 119.950 0.330 0.000 2.507 137 F HA 0.848 5.376 4.527 0.001 0.000 0.327 137 F C 0.467 176.608 175.800 0.569 0.000 1.068 137 F CA -0.639 57.573 58.000 0.352 0.000 0.965 137 F CB 1.935 40.999 39.000 0.107 0.000 1.192 137 F HN 0.535 nan 8.300 nan 0.000 0.476 138 A N 2.202 125.506 122.820 0.808 0.000 2.401 138 A HA 0.672 4.993 4.320 0.001 0.000 0.310 138 A C 0.584 178.469 177.584 0.502 0.000 1.075 138 A CA -0.712 51.718 52.037 0.655 0.000 0.746 138 A CB 1.553 20.681 19.000 0.215 0.000 1.277 138 A HN 0.703 nan 8.150 nan 0.000 0.425 139 R N 0.452 121.102 120.500 0.251 0.000 2.093 139 R HA 0.015 4.356 4.340 0.001 0.000 0.224 139 R C -0.381 175.939 176.300 0.033 0.000 1.101 139 R CA 0.972 57.040 56.100 -0.053 0.000 0.979 139 R CB -0.054 30.122 30.300 -0.207 0.000 0.877 139 R HN 0.783 nan 8.270 nan 0.000 0.441 140 D N 1.080 121.487 120.400 0.013 0.000 2.392 140 D HA 0.173 4.813 4.640 0.001 0.000 0.228 140 D C -2.209 173.974 176.300 -0.194 0.000 1.074 140 D CA -2.453 51.492 54.000 -0.091 0.000 0.838 140 D CB 1.685 42.459 40.800 -0.043 0.000 1.067 140 D HN -0.127 nan 8.370 nan 0.000 0.511 141 P HA 0.120 nan 4.420 nan 0.000 0.286 141 P C -0.627 176.490 177.300 -0.305 0.000 1.577 141 P CA 0.064 62.886 63.100 -0.464 0.000 0.805 141 P CB -0.067 31.145 31.700 -0.813 0.000 1.706 142 S N -0.815 114.744 115.700 -0.234 0.000 2.747 142 S HA 0.494 4.964 4.470 0.001 0.000 0.300 142 S C 1.808 176.265 174.600 -0.238 0.000 1.121 142 S CA -0.361 57.731 58.200 -0.180 0.000 0.995 142 S CB 1.062 64.192 63.200 -0.117 0.000 1.113 142 S HN 0.187 nan 8.310 nan 0.000 0.547 143 G N -0.250 108.446 108.800 -0.173 0.000 2.625 143 G HA2 0.205 4.165 3.960 0.001 0.000 0.214 143 G HA3 0.205 4.165 3.960 0.001 0.000 0.214 143 G C -0.239 174.582 174.900 -0.131 0.000 1.132 143 G CA -0.014 44.981 45.100 -0.176 0.000 0.782 143 G HN 0.504 nan 8.290 nan 0.000 0.538 144 F N 0.090 120.053 119.950 0.022 0.000 2.145 144 F HA -0.146 4.381 4.527 0.001 0.000 0.508 144 F C 0.852 176.648 175.800 -0.006 0.000 1.275 144 F CA -0.744 57.263 58.000 0.012 0.000 1.633 144 F CB -2.120 36.877 39.000 -0.005 0.000 2.610 144 F HN 0.317 nan 8.300 nan 0.000 0.724 145 S N 2.637 118.453 115.700 0.194 0.000 2.576 145 S HA 0.473 4.944 4.470 0.001 0.000 0.272 145 S C -1.488 173.144 174.600 0.053 0.000 1.352 145 S CA -0.575 57.679 58.200 0.090 0.000 1.021 145 S CB 1.395 64.631 63.200 0.059 0.000 0.887 145 S HN 0.388 nan 8.310 nan 0.000 0.542 146 P HA -0.137 nan 4.420 nan 0.000 0.216 146 P C 1.255 178.533 177.300 -0.037 0.000 1.157 146 P CA 1.548 64.647 63.100 -0.003 0.000 0.880 146 P CB -0.006 31.692 31.700 -0.003 0.000 0.791 147 E N -0.962 119.212 120.200 -0.042 0.000 2.106 147 E HA -0.105 4.246 4.350 0.001 0.000 0.192 147 E C 1.951 178.463 176.600 -0.147 0.000 0.984 147 E CA 0.826 57.182 56.400 -0.074 0.000 0.806 147 E CB -0.466 29.204 29.700 -0.052 0.000 0.750 147 E HN 0.012 nan 8.360 nan 0.000 0.458 148 V N 1.220 121.023 119.914 -0.184 0.000 2.427 148 V HA -0.254 3.867 4.120 0.001 0.000 0.248 148 V C 2.179 178.004 176.094 -0.447 0.000 1.051 148 V CA 1.585 63.643 62.300 -0.404 0.000 1.048 148 V CB -0.407 31.146 31.823 -0.451 0.000 0.666 148 V HN 0.272 nan 8.190 nan 0.000 0.456 149 Q N 0.375 120.036 119.800 -0.231 0.000 2.152 149 Q HA -0.302 4.038 4.340 0.001 0.000 0.206 149 Q C 2.282 178.176 176.000 -0.177 0.000 0.985 149 Q CA 2.167 57.877 55.803 -0.155 0.000 0.863 149 Q CB -0.243 28.482 28.738 -0.021 0.000 0.904 149 Q HN 0.816 nan 8.270 nan 0.000 0.422 150 K N 0.408 120.711 120.400 -0.163 0.000 2.062 150 K HA -0.083 4.237 4.320 0.001 0.000 0.205 150 K C 1.856 178.355 176.600 -0.169 0.000 1.051 150 K CA 1.212 57.418 56.287 -0.135 0.000 0.941 150 K CB -0.277 32.165 32.500 -0.097 0.000 0.719 150 K HN 0.086 nan 8.250 nan 0.000 0.440 151 I N 1.690 122.123 120.570 -0.229 0.000 2.264 151 I HA -0.251 3.920 4.170 0.001 0.000 0.248 151 I C 2.276 178.224 176.117 -0.282 0.000 1.111 151 I CA 0.885 62.034 61.300 -0.252 0.000 1.382 151 I CB -0.252 37.547 38.000 -0.334 0.000 1.060 151 I HN 0.005 nan 8.210 nan 0.000 0.418 152 V N 1.060 120.752 119.914 -0.370 0.000 2.295 152 V HA -0.242 3.878 4.120 0.001 0.000 0.246 152 V C 2.628 178.598 176.094 -0.207 0.000 1.049 152 V CA 1.763 63.885 62.300 -0.297 0.000 1.024 152 V CB -0.726 30.898 31.823 -0.332 0.000 0.648 152 V HN 0.382 nan 8.190 nan 0.000 0.447 153 R N -0.116 120.276 120.500 -0.180 0.000 2.096 153 R HA -0.200 4.141 4.340 0.001 0.000 0.235 153 R C 2.261 178.492 176.300 -0.114 0.000 1.127 153 R CA 1.569 57.587 56.100 -0.137 0.000 0.968 153 R CB -0.536 29.702 30.300 -0.103 0.000 0.861 153 R HN 0.609 nan 8.270 nan 0.000 0.440 154 Q N 0.061 119.793 119.800 -0.112 0.000 2.124 154 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 154 Q C 2.165 178.104 176.000 -0.101 0.000 0.977 154 Q CA 1.112 56.859 55.803 -0.094 0.000 0.850 154 Q CB 0.017 28.705 28.738 -0.084 0.000 0.901 154 Q HN 0.169 nan 8.270 nan 0.000 0.429 155 R N 0.693 121.128 120.500 -0.108 0.000 2.092 155 R HA -0.105 4.236 4.340 0.001 0.000 0.231 155 R C 2.015 178.236 176.300 -0.132 0.000 1.119 155 R CA 1.234 57.267 56.100 -0.111 0.000 0.970 155 R CB -0.488 29.769 30.300 -0.071 0.000 0.864 155 R HN 0.478 nan 8.270 nan 0.000 0.440 156 Q N 0.362 120.092 119.800 -0.116 0.000 2.124 156 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 156 Q C 1.893 177.852 176.000 -0.069 0.000 0.977 156 Q CA 1.423 57.189 55.803 -0.063 0.000 0.850 156 Q CB -0.083 28.605 28.738 -0.083 0.000 0.901 156 Q HN 0.342 nan 8.270 nan 0.000 0.429 157 E N 1.036 121.185 120.200 -0.086 0.000 2.106 157 E HA -0.206 4.145 4.350 0.001 0.000 0.192 157 E C 1.821 178.339 176.600 -0.138 0.000 0.984 157 E CA 0.910 57.259 56.400 -0.084 0.000 0.806 157 E CB 0.081 29.743 29.700 -0.064 0.000 0.750 157 E HN 0.313 nan 8.360 nan 0.000 0.458 158 E N 0.257 120.342 120.200 -0.191 0.000 2.097 158 E HA -0.231 4.119 4.350 0.001 0.000 0.196 158 E C 1.668 177.917 176.600 -0.586 0.000 1.000 158 E CA 1.267 57.489 56.400 -0.296 0.000 0.804 158 E CB -0.138 29.390 29.700 -0.287 0.000 0.740 158 E HN 0.340 nan 8.360 nan 0.000 0.454 159 L N -0.005 120.850 121.223 -0.612 0.000 2.610 159 L HA -0.011 4.329 4.340 0.001 0.000 0.232 159 L C 0.816 177.482 176.870 -0.340 0.000 1.149 159 L CA -0.081 54.267 54.840 -0.821 0.000 0.872 159 L CB -0.253 41.462 42.059 -0.573 0.000 0.992 159 L HN 0.309 nan 8.230 nan 0.000 0.447 160 c N 0.118 118.613 118.600 -0.175 0.000 4.454 160 c HA -0.167 4.404 4.570 0.001 0.000 0.298 160 c C 1.301 175.390 174.090 -0.003 0.000 1.384 160 c CA 0.200 56.513 56.329 -0.028 0.000 2.002 160 c CB -2.754 39.791 42.510 0.058 0.000 1.249 160 c HN 0.540 nan 8.230 nan 0.000 0.783 161 L N -0.750 120.473 121.223 0.002 0.000 3.069 161 L HA 0.343 4.684 4.340 0.001 0.000 0.271 161 L C 1.432 178.380 176.870 0.130 0.000 1.201 161 L CA 0.382 55.254 54.840 0.052 0.000 1.015 161 L CB -0.046 42.055 42.059 0.070 0.000 1.371 161 L HN 0.503 nan 8.230 nan 0.000 0.574 162 A N 0.736 123.604 122.820 0.081 0.000 2.565 162 A HA 0.148 4.468 4.320 0.001 0.000 0.237 162 A C 1.055 178.691 177.584 0.085 0.000 1.053 162 A CA 0.421 52.505 52.037 0.077 0.000 0.755 162 A CB -0.150 18.863 19.000 0.022 0.000 0.980 162 A HN 0.654 nan 8.150 nan 0.000 0.506 163 R N 0.294 120.858 120.500 0.107 0.000 3.989 163 R HA -0.204 4.136 4.340 0.001 0.000 0.377 163 R C 0.424 176.778 176.300 0.090 0.000 1.158 163 R CA 1.696 57.848 56.100 0.087 0.000 1.035 163 R CB -1.747 28.578 30.300 0.042 0.000 1.557 163 R HN 0.902 nan 8.270 nan 0.000 0.551 164 Q N -0.581 119.290 119.800 0.118 0.000 2.198 164 Q HA 0.155 4.495 4.340 0.001 0.000 0.209 164 Q C -0.600 175.362 176.000 -0.063 0.000 0.848 164 Q CA 0.110 55.910 55.803 -0.006 0.000 0.974 164 Q CB 0.507 29.190 28.738 -0.092 0.000 1.115 164 Q HN 0.258 nan 8.270 nan 0.000 0.494 165 Y N 0.172 120.463 120.300 -0.015 0.000 2.403 165 Y HA 0.481 5.032 4.550 0.001 0.000 0.323 165 Y C 0.245 176.145 175.900 0.000 0.000 1.226 165 Y CA -0.786 57.307 58.100 -0.011 0.000 1.235 165 Y CB 0.984 39.445 38.460 0.002 0.000 1.248 165 Y HN -0.166 nan 8.280 nan 0.000 0.489 166 R N 0.863 121.457 120.500 0.157 0.000 2.750 166 R HA 0.528 4.868 4.340 0.001 0.000 0.281 166 R C -1.674 174.696 176.300 0.117 0.000 0.972 166 R CA -1.098 55.066 56.100 0.106 0.000 0.912 166 R CB 1.458 31.793 30.300 0.059 0.000 1.187 166 R HN 0.341 nan 8.270 nan 0.000 0.464 167 L N 2.743 124.022 121.223 0.094 0.000 2.426 167 L HA 0.310 4.650 4.340 0.001 0.000 0.271 167 L C -0.108 176.816 176.870 0.089 0.000 1.169 167 L CA 0.299 55.196 54.840 0.095 0.000 0.836 167 L CB 0.494 42.596 42.059 0.072 0.000 1.112 167 L HN 0.486 nan 8.230 nan 0.000 0.465 168 I N 4.629 125.263 120.570 0.107 0.000 2.339 168 I HA 0.336 4.507 4.170 0.001 0.000 0.290 168 I C -1.956 174.184 176.117 0.039 0.000 0.994 168 I CA -1.836 59.507 61.300 0.073 0.000 1.191 168 I CB 1.434 39.496 38.000 0.104 0.000 1.343 168 I HN 0.483 nan 8.210 nan 0.000 0.458 169 P HA 0.242 nan 4.420 nan 0.000 0.276 169 P C -1.055 176.135 177.300 -0.183 0.000 1.252 169 P CA -0.208 62.887 63.100 -0.008 0.000 0.802 169 P CB 0.577 32.274 31.700 -0.005 0.000 1.035 170 H N 1.726 120.833 119.070 0.062 0.000 2.800 170 H HA 0.267 4.824 4.556 0.001 0.000 0.322 170 H C 0.005 175.374 175.328 0.067 0.000 0.979 170 H CA -0.284 55.811 56.048 0.079 0.000 1.277 170 H CB 1.376 31.183 29.762 0.076 0.000 1.484 170 H HN 0.354 nan 8.280 nan 0.000 0.512 171 N N 1.116 119.904 118.700 0.147 0.000 2.168 171 N HA 0.065 4.806 4.740 0.001 0.000 0.216 171 N C 1.555 177.147 175.510 0.137 0.000 1.259 171 N CA 0.908 54.032 53.050 0.123 0.000 0.902 171 N CB 1.388 39.936 38.487 0.102 0.000 1.079 171 N HN 0.950 nan 8.380 nan 0.000 0.507 172 G N 0.501 109.391 108.800 0.151 0.000 2.253 172 G HA2 -0.403 3.557 3.960 0.001 0.000 0.251 172 G HA3 -0.403 3.557 3.960 0.001 0.000 0.251 172 G C 0.935 175.910 174.900 0.126 0.000 0.998 172 G CA 0.553 45.725 45.100 0.121 0.000 0.621 172 G HN 0.409 nan 8.290 nan 0.000 0.524 173 Y N 0.830 121.152 120.300 0.037 0.000 2.151 173 Y HA -0.014 4.536 4.550 0.001 0.000 0.284 173 Y C 2.052 177.969 175.900 0.028 0.000 1.166 173 Y CA 1.918 60.034 58.100 0.028 0.000 1.163 173 Y CB -0.090 38.383 38.460 0.022 0.000 0.974 173 Y HN 0.449 nan 8.280 nan 0.000 0.511 174 c N 1.149 119.859 118.600 0.184 0.000 2.365 174 c HA 0.244 4.814 4.570 0.001 0.000 0.349 174 c C 0.262 174.384 174.090 0.054 0.000 1.191 174 c CA -1.535 54.848 56.329 0.090 0.000 2.114 174 c CB 0.730 43.317 42.510 0.129 0.000 2.367 174 c HN 0.426 nan 8.230 nan 0.000 0.530 175 D N 0.000 120.412 120.400 0.021 0.000 6.856 175 D HA 0.000 4.640 4.640 0.001 0.000 0.175 175 D CA 0.000 54.008 54.000 0.014 0.000 0.868 175 D CB 0.000 40.803 40.800 0.005 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683