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 2cvj_1_A DATA FIRST_RESID 2 DATA SEQUENCE WDVIVVGGGP SGLSAALFLA RAGLKVLVLD GGRSKVKGVS RVPNYPGLLD DATA SEQUENCE EPSGEELLRR LEAHARRYGA EVRPGVVKGV RDXGGVFEVE TEEGVEKAER DATA SEQUENCE LLLCTHKDPT LPSLLGLTRR GAYIDTDEGG RTSYPRVYAA GVARGKVPGH DATA SEQUENCE AIISAGDGAY VAVHLVSDLR GEPYKDHAL 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 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.537 176.519 0.030 0.000 1.175 2 W CA 0.000 57.361 57.345 0.026 0.000 1.226 2 W CB 0.000 29.476 29.460 0.027 0.000 1.126 3 D N 0.348 120.902 120.400 0.257 0.000 2.137 3 D HA 0.049 4.692 4.640 0.006 0.000 0.202 3 D C 0.106 176.502 176.300 0.160 0.000 0.970 3 D CA 1.553 55.646 54.000 0.154 0.000 0.837 3 D CB 0.612 41.469 40.800 0.096 0.000 0.981 3 D HN -0.021 nan 8.370 nan 0.000 0.475 4 V N 1.104 121.123 119.914 0.175 0.000 2.808 4 V HA 0.363 4.487 4.120 0.006 0.000 0.308 4 V C -0.460 175.657 176.094 0.039 0.000 1.099 4 V CA -0.697 61.656 62.300 0.088 0.000 0.920 4 V CB 3.026 34.851 31.823 0.004 0.000 1.014 4 V HN -0.098 nan 8.190 nan 0.000 0.425 5 I N 3.774 124.332 120.570 -0.020 0.000 2.389 5 I HA 0.458 4.632 4.170 0.006 0.000 0.288 5 I C -0.698 175.351 176.117 -0.114 0.000 0.999 5 I CA -0.795 60.424 61.300 -0.134 0.000 1.129 5 I CB 2.070 39.991 38.000 -0.132 0.000 1.288 5 I HN 0.309 nan 8.210 nan 0.000 0.444 6 V N 7.570 127.405 119.914 -0.131 0.000 2.383 6 V HA 0.257 4.381 4.120 0.006 0.000 0.275 6 V C 0.094 176.132 176.094 -0.092 0.000 1.036 6 V CA -0.634 61.612 62.300 -0.091 0.000 0.889 6 V CB 1.583 33.364 31.823 -0.070 0.000 0.985 6 V HN 0.355 nan 8.190 nan 0.000 0.459 7 V N 4.395 124.266 119.914 -0.072 0.000 2.364 7 V HA 0.849 4.972 4.120 0.006 0.000 0.272 7 V C 0.631 176.705 176.094 -0.034 0.000 1.036 7 V CA 0.305 62.568 62.300 -0.062 0.000 0.880 7 V CB 0.617 32.403 31.823 -0.062 0.000 0.991 7 V HN 1.253 nan 8.190 nan 0.000 0.460 8 G N 3.487 112.268 108.800 -0.031 0.000 3.438 8 G HA2 0.229 4.192 3.960 0.006 0.000 0.684 8 G HA3 0.229 4.192 3.960 0.006 0.000 0.684 8 G C 0.002 174.896 174.900 -0.010 0.000 1.192 8 G CA -0.493 44.601 45.100 -0.010 0.000 1.013 8 G HN 1.216 nan 8.290 nan 0.000 0.530 9 G N 0.700 109.493 108.800 -0.011 0.000 4.291 9 G HA2 0.693 4.657 3.960 0.006 0.000 0.304 9 G HA3 0.693 4.657 3.960 0.006 0.000 0.304 9 G C 0.782 175.683 174.900 0.001 0.000 1.264 9 G CA 0.877 45.972 45.100 -0.008 0.000 1.039 9 G HN 1.240 nan 8.290 nan 0.000 0.578 10 G N 0.371 109.179 108.800 0.013 0.000 2.606 10 G HA2 0.502 4.466 3.960 0.006 0.000 0.262 10 G HA3 0.502 4.466 3.960 0.006 0.000 0.262 10 G C -1.140 173.783 174.900 0.038 0.000 1.394 10 G CA -1.036 44.074 45.100 0.018 0.000 1.044 10 G HN -0.023 nan 8.290 nan 0.000 0.553 11 P HA -0.161 nan 4.420 nan 0.000 0.216 11 P C 2.364 179.719 177.300 0.093 0.000 1.153 11 P CA 2.560 65.714 63.100 0.091 0.000 0.858 11 P CB 0.054 31.834 31.700 0.134 0.000 0.789 12 S N -1.256 114.492 115.700 0.080 0.000 2.368 12 S HA -0.065 4.408 4.470 0.006 0.000 0.224 12 S C 2.342 176.971 174.600 0.047 0.000 1.029 12 S CA 1.350 59.588 58.200 0.063 0.000 0.988 12 S CB -1.941 61.296 63.200 0.060 0.000 0.838 12 S HN 0.198 nan 8.310 nan 0.000 0.462 13 G N 1.902 110.726 108.800 0.040 0.000 2.402 13 G HA2 0.010 3.974 3.960 0.006 0.000 0.216 13 G HA3 0.010 3.974 3.960 0.006 0.000 0.216 13 G C 1.490 176.407 174.900 0.029 0.000 1.162 13 G CA 0.845 45.959 45.100 0.023 0.000 0.777 13 G HN 0.500 nan 8.290 nan 0.000 0.539 14 L N 0.578 121.825 121.223 0.041 0.000 2.156 14 L HA -0.001 4.342 4.340 0.006 0.000 0.208 14 L C 3.042 179.962 176.870 0.083 0.000 1.095 14 L CA 1.084 55.956 54.840 0.053 0.000 0.770 14 L CB -0.306 41.784 42.059 0.052 0.000 0.914 14 L HN 0.346 nan 8.230 nan 0.000 0.439 15 S N -0.044 115.713 115.700 0.095 0.000 2.371 15 S HA -0.112 4.361 4.470 0.006 0.000 0.224 15 S C 2.166 176.862 174.600 0.159 0.000 1.029 15 S CA 1.111 59.393 58.200 0.136 0.000 0.978 15 S CB -0.007 63.257 63.200 0.107 0.000 0.833 15 S HN 0.409 nan 8.310 nan 0.000 0.466 16 A N 1.512 124.379 122.820 0.078 0.000 1.877 16 A HA 0.172 4.495 4.320 0.006 0.000 0.216 16 A C 2.477 180.118 177.584 0.096 0.000 1.186 16 A CA 1.899 53.970 52.037 0.057 0.000 0.620 16 A CB -1.443 17.561 19.000 0.006 0.000 0.822 16 A HN 0.758 nan 8.150 nan 0.000 0.443 17 A N -0.361 122.503 122.820 0.073 0.000 1.908 17 A HA -0.063 4.261 4.320 0.006 0.000 0.218 17 A C 2.151 179.796 177.584 0.102 0.000 1.181 17 A CA 1.820 53.895 52.037 0.064 0.000 0.627 17 A CB -0.692 18.331 19.000 0.038 0.000 0.818 17 A HN 0.831 nan 8.150 nan 0.000 0.445 18 L N -1.468 119.830 121.223 0.125 0.000 1.989 18 L HA -0.118 4.226 4.340 0.006 0.000 0.211 18 L C 2.177 179.079 176.870 0.053 0.000 1.071 18 L CA 2.149 57.044 54.840 0.091 0.000 0.749 18 L CB -0.849 41.221 42.059 0.018 0.000 0.890 18 L HN 0.316 nan 8.230 nan 0.000 0.431 19 F N -0.660 119.282 119.950 -0.013 0.000 2.186 19 F HA -0.129 4.401 4.527 0.005 0.000 0.299 19 F C 2.249 178.050 175.800 0.002 0.000 1.090 19 F CA 1.419 59.425 58.000 0.009 0.000 1.307 19 F CB -0.599 38.419 39.000 0.030 0.000 1.019 19 F HN 0.036 nan 8.300 nan 0.000 0.489 20 L N -0.738 120.575 121.223 0.151 0.000 2.017 20 L HA -0.203 4.141 4.340 0.006 0.000 0.208 20 L C 2.713 179.603 176.870 0.033 0.000 1.073 20 L CA 1.217 56.082 54.840 0.041 0.000 0.745 20 L CB -1.070 41.000 42.059 0.017 0.000 0.894 20 L HN 0.118 nan 8.230 nan 0.000 0.432 21 A N 0.067 122.927 122.820 0.066 0.000 1.902 21 A HA -0.200 4.123 4.320 0.006 0.000 0.217 21 A C 2.360 179.985 177.584 0.068 0.000 1.181 21 A CA 1.444 53.532 52.037 0.085 0.000 0.623 21 A CB -0.498 18.578 19.000 0.127 0.000 0.818 21 A HN 0.313 nan 8.150 nan 0.000 0.443 22 R N -0.601 119.910 120.500 0.019 0.000 2.193 22 R HA -0.016 4.328 4.340 0.006 0.000 0.229 22 R C 1.896 178.203 176.300 0.012 0.000 1.110 22 R CA 0.847 56.916 56.100 -0.052 0.000 0.988 22 R CB -0.309 29.832 30.300 -0.264 0.000 0.871 22 R HN 0.491 nan 8.270 nan 0.000 0.458 23 A N 0.059 122.885 122.820 0.010 0.000 2.238 23 A HA 0.214 4.538 4.320 0.006 0.000 0.208 23 A C 1.291 178.850 177.584 -0.041 0.000 1.177 23 A CA 0.673 52.678 52.037 -0.055 0.000 0.804 23 A CB -0.045 18.767 19.000 -0.314 0.000 0.823 23 A HN 0.409 nan 8.150 nan 0.000 0.482 24 G N -1.147 107.657 108.800 0.006 0.000 2.136 24 G HA2 -0.204 3.759 3.960 0.006 0.000 0.242 24 G HA3 -0.204 3.759 3.960 0.006 0.000 0.242 24 G C 0.010 174.919 174.900 0.015 0.000 0.989 24 G CA 0.343 45.455 45.100 0.019 0.000 0.682 24 G HN 0.437 nan 8.290 nan 0.000 0.522 25 L N -0.391 120.841 121.223 0.015 0.000 2.379 25 L HA 0.475 4.818 4.340 0.006 0.000 0.269 25 L C 0.818 177.741 176.870 0.088 0.000 1.084 25 L CA -0.819 54.041 54.840 0.032 0.000 0.802 25 L CB 1.074 43.138 42.059 0.009 0.000 1.175 25 L HN -0.011 nan 8.230 nan 0.000 0.448 26 K N 2.028 122.499 120.400 0.118 0.000 2.273 26 K HA 0.334 4.658 4.320 0.006 0.000 0.287 26 K C -0.852 175.990 176.600 0.403 0.000 1.089 26 K CA -0.144 56.274 56.287 0.219 0.000 0.909 26 K CB 1.316 33.869 32.500 0.088 0.000 1.123 26 K HN 0.251 nan 8.250 nan 0.000 0.473 27 V N 5.481 125.616 119.914 0.368 0.000 2.604 27 V HA 0.515 4.639 4.120 0.006 0.000 0.305 27 V C -1.578 174.498 176.094 -0.029 0.000 1.043 27 V CA -1.059 61.358 62.300 0.196 0.000 0.888 27 V CB 1.606 33.476 31.823 0.079 0.000 0.995 27 V HN 0.591 nan 8.190 nan 0.000 0.429 28 L N 7.095 128.057 121.223 -0.436 0.000 2.362 28 L HA 0.763 5.107 4.340 0.006 0.000 0.275 28 L C -0.989 175.622 176.870 -0.431 0.000 0.998 28 L CA -0.068 54.295 54.840 -0.795 0.000 0.820 28 L CB 2.064 43.006 42.059 -1.861 0.000 1.270 28 L HN 0.497 nan 8.230 nan 0.000 0.415 29 V N 6.412 126.156 119.914 -0.283 0.000 2.398 29 V HA 0.463 4.587 4.120 0.006 0.000 0.286 29 V C -0.162 175.833 176.094 -0.165 0.000 1.026 29 V CA -0.459 61.737 62.300 -0.174 0.000 0.868 29 V CB 1.529 33.296 31.823 -0.094 0.000 0.982 29 V HN 0.613 nan 8.190 nan 0.000 0.443 30 L N 4.510 125.649 121.223 -0.141 0.000 2.305 30 L HA 0.601 4.945 4.340 0.006 0.000 0.284 30 L C -0.803 176.024 176.870 -0.070 0.000 1.013 30 L CA -0.257 54.518 54.840 -0.109 0.000 0.819 30 L CB 1.725 43.717 42.059 -0.112 0.000 1.227 30 L HN 0.645 nan 8.230 nan 0.000 0.417 31 D N 1.559 121.927 120.400 -0.053 0.000 2.649 31 D HA 0.416 5.060 4.640 0.006 0.000 0.249 31 D C 0.738 177.020 176.300 -0.030 0.000 1.112 31 D CA -0.393 53.585 54.000 -0.037 0.000 0.850 31 D CB 2.188 42.969 40.800 -0.031 0.000 1.399 31 D HN 0.498 nan 8.370 nan 0.000 0.503 32 G N 1.734 110.519 108.800 -0.025 0.000 2.985 32 G HA2 0.347 4.311 3.960 0.006 0.000 0.209 32 G HA3 0.347 4.311 3.960 0.006 0.000 0.209 32 G C 1.058 175.945 174.900 -0.021 0.000 1.165 32 G CA 0.046 45.133 45.100 -0.021 0.000 0.776 32 G HN 1.089 nan 8.290 nan 0.000 0.541 33 G N 0.341 109.127 108.800 -0.023 0.000 2.198 33 G HA2 -0.283 3.681 3.960 0.006 0.000 0.257 33 G HA3 -0.283 3.681 3.960 0.006 0.000 0.257 33 G C 0.661 175.543 174.900 -0.029 0.000 1.042 33 G CA 0.200 45.285 45.100 -0.025 0.000 0.791 33 G HN 0.587 nan 8.290 nan 0.000 0.502 34 R N 0.057 120.536 120.500 -0.035 0.000 2.748 34 R HA 0.343 4.686 4.340 0.006 0.000 0.395 34 R C 0.895 177.151 176.300 -0.075 0.000 1.128 34 R CA 0.262 56.334 56.100 -0.047 0.000 1.042 34 R CB 0.792 31.069 30.300 -0.039 0.000 1.392 34 R HN 0.305 nan 8.270 nan 0.000 0.582 35 S N 1.075 116.734 115.700 -0.068 0.000 2.549 35 S HA 0.006 4.479 4.470 0.006 0.000 0.286 35 S C 1.306 175.832 174.600 -0.123 0.000 1.314 35 S CA -0.205 57.941 58.200 -0.090 0.000 1.062 35 S CB 0.591 63.759 63.200 -0.054 0.000 0.865 35 S HN 0.177 nan 8.310 nan 0.000 0.498 36 K N 3.644 123.922 120.400 -0.202 0.000 2.360 36 K HA -0.017 4.307 4.320 0.006 0.000 0.201 36 K C 1.564 178.101 176.600 -0.104 0.000 1.046 36 K CA 0.611 56.780 56.287 -0.195 0.000 0.945 36 K CB -0.502 31.807 32.500 -0.317 0.000 0.750 36 K HN 0.505 nan 8.250 nan 0.000 0.464 37 V N 1.891 121.760 119.914 -0.074 0.000 3.506 37 V HA -0.100 4.024 4.120 0.006 0.000 0.263 37 V C 2.117 178.187 176.094 -0.039 0.000 1.203 37 V CA 0.752 63.027 62.300 -0.043 0.000 1.133 37 V CB -0.225 31.584 31.823 -0.023 0.000 0.802 37 V HN 0.356 nan 8.190 nan 0.000 0.459 38 K N 0.358 120.731 120.400 -0.045 0.000 2.218 38 K HA -0.107 4.217 4.320 0.006 0.000 0.205 38 K C 1.713 178.294 176.600 -0.031 0.000 1.046 38 K CA 2.016 58.281 56.287 -0.037 0.000 0.933 38 K CB -0.682 31.796 32.500 -0.037 0.000 0.728 38 K HN 0.447 nan 8.250 nan 0.000 0.454 39 G N 1.300 110.082 108.800 -0.031 0.000 3.042 39 G HA2 0.117 4.081 3.960 0.006 0.000 0.212 39 G HA3 0.117 4.081 3.960 0.006 0.000 0.212 39 G C 0.136 175.024 174.900 -0.018 0.000 1.166 39 G CA -0.343 44.742 45.100 -0.024 0.000 0.767 39 G HN 0.106 nan 8.290 nan 0.000 0.546 40 V N 2.396 122.299 119.914 -0.018 0.000 2.485 40 V HA 0.075 4.199 4.120 0.006 0.000 0.287 40 V C 1.817 177.906 176.094 -0.009 0.000 1.022 40 V CA 0.704 62.997 62.300 -0.011 0.000 1.067 40 V CB 0.987 32.806 31.823 -0.007 0.000 0.967 40 V HN 0.428 nan 8.190 nan 0.000 0.479 41 S N 4.445 120.143 115.700 -0.005 0.000 2.423 41 S HA -0.056 4.417 4.470 0.006 0.000 0.231 41 S C 0.907 175.506 174.600 -0.002 0.000 1.014 41 S CA 0.588 58.786 58.200 -0.004 0.000 0.965 41 S CB 0.036 63.235 63.200 -0.002 0.000 0.785 41 S HN 0.793 nan 8.310 nan 0.000 0.495 42 R N 0.203 120.705 120.500 0.004 0.000 2.585 42 R HA 0.411 4.755 4.340 0.006 0.000 0.288 42 R C -2.273 174.039 176.300 0.019 0.000 1.194 42 R CA -0.440 55.665 56.100 0.009 0.000 1.006 42 R CB 1.590 31.897 30.300 0.011 0.000 1.229 42 R HN 0.124 nan 8.270 nan 0.000 0.412 43 V N 7.216 127.144 119.914 0.022 0.000 2.389 43 V HA 0.287 4.411 4.120 0.006 0.000 0.264 43 V C -1.418 174.714 176.094 0.064 0.000 1.049 43 V CA -1.110 61.218 62.300 0.047 0.000 0.932 43 V CB 1.355 33.204 31.823 0.043 0.000 1.011 43 V HN 0.747 nan 8.190 nan 0.000 0.475 44 P HA 0.101 nan 4.420 nan 0.000 0.267 44 P C 0.193 177.539 177.300 0.078 0.000 1.289 44 P CA 0.210 63.348 63.100 0.064 0.000 0.866 44 P CB 0.392 32.121 31.700 0.048 0.000 1.309 45 N N -1.018 117.746 118.700 0.107 0.000 2.497 45 N HA 0.022 4.765 4.740 0.006 0.000 0.284 45 N C -1.156 174.431 175.510 0.129 0.000 1.459 45 N CA -0.905 52.203 53.050 0.097 0.000 0.899 45 N CB -1.015 37.519 38.487 0.078 0.000 1.316 45 N HN -0.014 nan 8.380 nan 0.000 0.500 46 Y N 1.998 122.318 120.300 0.034 0.000 2.700 46 Y HA 0.457 5.010 4.550 0.006 0.000 0.333 46 Y C -2.295 173.621 175.900 0.028 0.000 1.036 46 Y CA -2.305 55.817 58.100 0.036 0.000 1.287 46 Y CB 0.938 39.423 38.460 0.042 0.000 1.132 46 Y HN 0.017 nan 8.280 nan 0.000 0.510 47 P HA -0.013 nan 4.420 nan 0.000 0.252 47 P C 0.710 178.010 177.300 -0.001 0.000 1.147 47 P CA 2.288 65.350 63.100 -0.064 0.000 0.779 47 P CB 0.147 31.768 31.700 -0.131 0.000 0.733 48 G N 2.512 111.343 108.800 0.051 0.000 2.284 48 G HA2 -0.230 3.733 3.960 0.006 0.000 0.216 48 G HA3 -0.230 3.733 3.960 0.006 0.000 0.216 48 G C -0.125 174.843 174.900 0.113 0.000 1.009 48 G CA -0.585 44.561 45.100 0.076 0.000 0.625 48 G HN 0.467 nan 8.290 nan 0.000 0.501 49 L N 2.618 123.945 121.223 0.173 0.000 2.422 49 L HA 0.511 4.855 4.340 0.006 0.000 0.256 49 L C 1.821 178.746 176.870 0.091 0.000 1.202 49 L CA 0.083 55.008 54.840 0.142 0.000 1.119 49 L CB 0.508 42.673 42.059 0.176 0.000 1.383 49 L HN 0.283 nan 8.230 nan 0.000 0.411 50 L N 0.913 122.174 121.223 0.063 0.000 2.362 50 L HA -0.135 4.209 4.340 0.006 0.000 0.219 50 L C 1.705 178.595 176.870 0.034 0.000 1.134 50 L CA 0.675 55.542 54.840 0.044 0.000 0.807 50 L CB -0.318 41.761 42.059 0.033 0.000 0.927 50 L HN 0.645 nan 8.230 nan 0.000 0.447 51 D N 0.024 120.442 120.400 0.030 0.000 2.355 51 D HA -0.152 4.491 4.640 0.006 0.000 0.218 51 D C 0.135 176.446 176.300 0.019 0.000 1.004 51 D CA -0.003 54.008 54.000 0.019 0.000 0.880 51 D CB -0.222 40.585 40.800 0.012 0.000 0.911 51 D HN 0.341 nan 8.370 nan 0.000 0.528 52 E N 1.554 121.772 120.200 0.029 0.000 2.246 52 E HA -0.153 4.201 4.350 0.006 0.000 0.173 52 E C -2.087 174.520 176.600 0.012 0.000 1.532 52 E CA 0.050 56.468 56.400 0.030 0.000 0.672 52 E CB -1.144 28.575 29.700 0.032 0.000 1.078 52 E HN 0.480 nan 8.360 nan 0.000 0.338 53 P HA -0.004 nan 4.420 nan 0.000 0.274 53 P C 0.174 177.463 177.300 -0.019 0.000 1.246 53 P CA -0.274 62.816 63.100 -0.016 0.000 0.795 53 P CB 0.846 32.526 31.700 -0.032 0.000 1.006 54 S N -0.452 115.236 115.700 -0.019 0.000 2.589 54 S HA 0.188 4.661 4.470 0.006 0.000 0.265 54 S C 1.844 176.425 174.600 -0.031 0.000 1.342 54 S CA 0.123 58.312 58.200 -0.019 0.000 1.005 54 S CB -0.326 62.864 63.200 -0.017 0.000 0.909 54 S HN 0.631 nan 8.310 nan 0.000 0.555 55 G N -0.053 108.730 108.800 -0.028 0.000 2.432 55 G HA2 -0.211 3.753 3.960 0.006 0.000 0.219 55 G HA3 -0.211 3.753 3.960 0.006 0.000 0.219 55 G C 1.208 176.083 174.900 -0.042 0.000 1.135 55 G CA 0.861 45.939 45.100 -0.037 0.000 0.767 55 G HN 0.917 nan 8.290 nan 0.000 0.550 56 E N 0.223 120.404 120.200 -0.033 0.000 2.077 56 E HA -0.177 4.177 4.350 0.006 0.000 0.193 56 E C 2.263 178.843 176.600 -0.033 0.000 0.989 56 E CA 1.386 57.768 56.400 -0.030 0.000 0.800 56 E CB -0.107 29.579 29.700 -0.024 0.000 0.746 56 E HN 0.416 nan 8.360 nan 0.000 0.452 57 E N 0.524 120.703 120.200 -0.035 0.000 2.072 57 E HA -0.165 4.188 4.350 0.006 0.000 0.190 57 E C 2.017 178.585 176.600 -0.054 0.000 0.982 57 E CA 0.797 57.175 56.400 -0.038 0.000 0.803 57 E CB -0.388 29.293 29.700 -0.033 0.000 0.755 57 E HN 0.319 nan 8.360 nan 0.000 0.453 58 L N 0.275 121.452 121.223 -0.077 0.000 2.042 58 L HA -0.098 4.246 4.340 0.006 0.000 0.210 58 L C 2.127 178.939 176.870 -0.097 0.000 1.076 58 L CA 1.699 56.463 54.840 -0.128 0.000 0.749 58 L CB -0.613 41.335 42.059 -0.184 0.000 0.893 58 L HN 0.277 nan 8.230 nan 0.000 0.432 59 L N -0.848 120.335 121.223 -0.066 0.000 2.046 59 L HA -0.212 4.132 4.340 0.006 0.000 0.208 59 L C 2.816 179.672 176.870 -0.023 0.000 1.077 59 L CA 1.379 56.195 54.840 -0.039 0.000 0.747 59 L CB -0.563 41.477 42.059 -0.031 0.000 0.896 59 L HN 0.255 nan 8.230 nan 0.000 0.432 60 R N -0.154 120.331 120.500 -0.025 0.000 2.091 60 R HA -0.150 4.193 4.340 0.006 0.000 0.238 60 R C 2.436 178.731 176.300 -0.008 0.000 1.136 60 R CA 1.351 57.442 56.100 -0.016 0.000 0.959 60 R CB -0.267 30.021 30.300 -0.019 0.000 0.856 60 R HN 0.396 nan 8.270 nan 0.000 0.437 61 R N 0.394 120.884 120.500 -0.016 0.000 2.092 61 R HA -0.035 4.308 4.340 0.006 0.000 0.231 61 R C 2.362 178.693 176.300 0.051 0.000 1.119 61 R CA 0.963 57.062 56.100 -0.003 0.000 0.970 61 R CB -0.273 30.013 30.300 -0.024 0.000 0.864 61 R HN 0.199 nan 8.270 nan 0.000 0.440 62 L N 0.693 121.941 121.223 0.042 0.000 2.093 62 L HA -0.157 4.187 4.340 0.006 0.000 0.208 62 L C 2.133 179.062 176.870 0.099 0.000 1.085 62 L CA 1.397 56.291 54.840 0.090 0.000 0.755 62 L CB -0.339 41.744 42.059 0.040 0.000 0.904 62 L HN 0.239 nan 8.230 nan 0.000 0.435 63 E N 0.210 120.443 120.200 0.055 0.000 2.072 63 E HA -0.176 4.178 4.350 0.006 0.000 0.191 63 E C 2.334 178.970 176.600 0.060 0.000 0.985 63 E CA 1.058 57.486 56.400 0.046 0.000 0.801 63 E CB -0.155 29.556 29.700 0.019 0.000 0.750 63 E HN 0.483 nan 8.360 nan 0.000 0.452 64 A N 0.938 123.789 122.820 0.052 0.000 1.902 64 A HA -0.237 4.086 4.320 0.006 0.000 0.217 64 A C 1.876 179.509 177.584 0.081 0.000 1.181 64 A CA 1.713 53.771 52.037 0.034 0.000 0.623 64 A CB -0.814 18.186 19.000 -0.000 0.000 0.818 64 A HN 0.334 nan 8.150 nan 0.000 0.443 65 H N -0.882 118.205 119.070 0.030 0.000 2.353 65 H HA -0.027 4.532 4.556 0.005 0.000 0.300 65 H C 2.352 177.751 175.328 0.118 0.000 1.090 65 H CA 1.002 57.096 56.048 0.077 0.000 1.327 65 H CB 0.051 29.878 29.762 0.108 0.000 1.383 65 H HN 0.506 nan 8.280 nan 0.000 0.508 66 A N 0.832 123.787 122.820 0.224 0.000 1.898 66 A HA -0.129 4.195 4.320 0.006 0.000 0.216 66 A C 2.336 179.997 177.584 0.128 0.000 1.181 66 A CA 1.205 53.336 52.037 0.157 0.000 0.620 66 A CB -0.316 18.745 19.000 0.101 0.000 0.819 66 A HN 0.389 nan 8.150 nan 0.000 0.442 67 R N -0.869 119.679 120.500 0.080 0.000 2.096 67 R HA -0.103 4.241 4.340 0.006 0.000 0.235 67 R C 2.448 178.740 176.300 -0.012 0.000 1.127 67 R CA 1.319 57.442 56.100 0.039 0.000 0.968 67 R CB -0.326 29.985 30.300 0.020 0.000 0.861 67 R HN 0.600 nan 8.270 nan 0.000 0.440 68 R N 0.280 120.742 120.500 -0.064 0.000 2.117 68 R HA -0.191 4.152 4.340 0.006 0.000 0.243 68 R C 0.618 176.638 176.300 -0.467 0.000 1.143 68 R CA 1.641 57.569 56.100 -0.287 0.000 0.968 68 R CB -0.072 29.991 30.300 -0.396 0.000 0.863 68 R HN 0.246 nan 8.270 nan 0.000 0.444 69 Y N -1.039 119.300 120.300 0.064 0.000 2.625 69 Y HA 0.319 4.872 4.550 0.006 0.000 0.285 69 Y C 1.214 177.140 175.900 0.043 0.000 1.168 69 Y CA 0.309 58.436 58.100 0.045 0.000 1.250 69 Y CB 1.160 39.639 38.460 0.031 0.000 1.130 69 Y HN 0.401 nan 8.280 nan 0.000 0.526 70 G N -0.603 108.260 108.800 0.105 0.000 2.218 70 G HA2 -0.164 3.800 3.960 0.006 0.000 0.216 70 G HA3 -0.164 3.800 3.960 0.006 0.000 0.216 70 G C 0.472 175.446 174.900 0.123 0.000 0.994 70 G CA -0.311 44.853 45.100 0.106 0.000 0.637 70 G HN 0.573 nan 8.290 nan 0.000 0.505 71 A N 0.232 123.123 122.820 0.118 0.000 2.407 71 A HA 0.628 4.951 4.320 0.006 0.000 0.248 71 A C 0.252 177.887 177.584 0.086 0.000 1.082 71 A CA 0.341 52.441 52.037 0.105 0.000 0.785 71 A CB 0.337 19.385 19.000 0.080 0.000 1.020 71 A HN 0.414 nan 8.150 nan 0.000 0.489 72 E N 0.569 120.809 120.200 0.067 0.000 2.151 72 E HA 0.485 4.838 4.350 0.006 0.000 0.275 72 E C -1.436 175.133 176.600 -0.052 0.000 0.936 72 E CA -0.548 55.874 56.400 0.037 0.000 0.777 72 E CB 1.938 31.706 29.700 0.113 0.000 1.108 72 E HN 0.345 nan 8.360 nan 0.000 0.401 73 V N 4.576 124.473 119.914 -0.028 0.000 2.350 73 V HA 0.407 4.530 4.120 0.006 0.000 0.285 73 V C -0.248 175.821 176.094 -0.041 0.000 1.014 73 V CA -0.642 61.631 62.300 -0.045 0.000 0.831 73 V CB 1.171 32.983 31.823 -0.017 0.000 1.000 73 V HN 0.588 nan 8.190 nan 0.000 0.433 74 R N 5.604 126.065 120.500 -0.065 0.000 2.740 74 R HA 0.578 4.921 4.340 0.006 0.000 0.282 74 R C -2.817 173.456 176.300 -0.045 0.000 0.969 74 R CA -1.909 54.163 56.100 -0.047 0.000 0.918 74 R CB 2.644 32.913 30.300 -0.051 0.000 1.175 74 R HN 0.410 nan 8.270 nan 0.000 0.464 75 P HA 0.274 nan 4.420 nan 0.000 0.279 75 P C -0.507 176.776 177.300 -0.027 0.000 1.239 75 P CA -0.175 62.910 63.100 -0.026 0.000 0.789 75 P CB 1.458 33.148 31.700 -0.017 0.000 0.933 76 G N 0.395 109.178 108.800 -0.029 0.000 2.402 76 G HA2 0.344 4.308 3.960 0.006 0.000 0.301 76 G HA3 0.344 4.308 3.960 0.006 0.000 0.301 76 G C -2.000 172.884 174.900 -0.028 0.000 1.615 76 G CA -0.525 44.559 45.100 -0.027 0.000 0.889 76 G HN 0.315 nan 8.290 nan 0.000 0.647 77 V N 1.476 121.378 119.914 -0.021 0.000 2.357 77 V HA 0.449 4.572 4.120 0.006 0.000 0.284 77 V C 0.507 176.590 176.094 -0.019 0.000 1.018 77 V CA -0.764 61.524 62.300 -0.019 0.000 0.841 77 V CB 1.407 33.221 31.823 -0.014 0.000 0.991 77 V HN 0.700 nan 8.190 nan 0.000 0.437 78 V N 6.610 126.509 119.914 -0.025 0.000 2.508 78 V HA 0.174 4.297 4.120 0.006 0.000 0.281 78 V C 1.098 177.181 176.094 -0.018 0.000 1.041 78 V CA 0.085 62.370 62.300 -0.025 0.000 1.016 78 V CB 0.903 32.704 31.823 -0.037 0.000 0.984 78 V HN 1.065 nan 8.190 nan 0.000 0.478 79 K N 3.401 123.794 120.400 -0.012 0.000 2.450 79 K HA 0.447 4.770 4.320 0.006 0.000 0.206 79 K C 0.559 177.156 176.600 -0.005 0.000 1.148 79 K CA 0.214 56.497 56.287 -0.007 0.000 1.014 79 K CB 1.150 33.648 32.500 -0.003 0.000 0.966 79 K HN 0.681 nan 8.250 nan 0.000 0.566 80 G N 0.793 109.591 108.800 -0.003 0.000 2.667 80 G HA2 0.548 4.511 3.960 0.006 0.000 0.298 80 G HA3 0.548 4.511 3.960 0.006 0.000 0.298 80 G C -1.705 173.197 174.900 0.004 0.000 1.377 80 G CA -0.579 44.522 45.100 0.003 0.000 0.964 80 G HN -0.031 nan 8.290 nan 0.000 0.493 81 V N 1.639 121.558 119.914 0.008 0.000 2.612 81 V HA 0.576 4.699 4.120 0.006 0.000 0.301 81 V C -0.513 175.614 176.094 0.056 0.000 1.059 81 V CA -0.878 61.432 62.300 0.017 0.000 0.886 81 V CB 1.862 33.658 31.823 -0.045 0.000 1.007 81 V HN 0.799 nan 8.190 nan 0.000 0.426 82 R N 2.276 122.836 120.500 0.101 0.000 2.513 82 R HA 0.492 4.836 4.340 0.006 0.000 0.301 82 R C -0.970 175.420 176.300 0.149 0.000 0.968 82 R CA -0.803 55.361 56.100 0.106 0.000 0.872 82 R CB 2.479 32.819 30.300 0.068 0.000 1.177 82 R HN 0.748 nan 8.270 nan 0.000 0.444 86 G N -0.985 107.710 108.800 -0.175 0.000 2.238 86 G HA2 0.119 4.083 3.960 0.006 0.000 0.217 86 G HA3 0.119 4.083 3.960 0.006 0.000 0.217 86 G C 0.143 174.965 174.900 -0.131 0.000 0.996 86 G CA 0.577 45.607 45.100 -0.118 0.000 0.632 86 G HN 1.998 nan 8.290 nan 0.000 0.503 87 V N 0.584 120.375 119.914 -0.204 0.000 2.932 87 V HA 0.798 4.922 4.120 0.006 0.000 0.307 87 V C -1.469 174.489 176.094 -0.226 0.000 1.147 87 V CA -1.226 60.997 62.300 -0.129 0.000 0.951 87 V CB 1.743 33.555 31.823 -0.018 0.000 1.031 87 V HN 0.356 nan 8.190 nan 0.000 0.426 88 F N 3.517 123.494 119.950 0.045 0.000 2.421 88 F HA 0.566 5.095 4.527 0.004 0.000 0.337 88 F C 0.386 176.205 175.800 0.031 0.000 1.105 88 F CA -0.288 57.724 58.000 0.021 0.000 1.049 88 F CB 1.665 40.663 39.000 -0.004 0.000 1.139 88 F HN 0.543 nan 8.300 nan 0.000 0.479 89 E N 3.309 123.634 120.200 0.208 0.000 2.113 89 E HA 0.503 4.856 4.350 0.006 0.000 0.273 89 E C -1.423 175.242 176.600 0.109 0.000 0.924 89 E CA -0.745 55.735 56.400 0.133 0.000 0.764 89 E CB 1.296 31.049 29.700 0.088 0.000 1.104 89 E HN 0.523 nan 8.360 nan 0.000 0.406 90 V N 1.841 121.806 119.914 0.085 0.000 2.435 90 V HA 0.548 4.672 4.120 0.006 0.000 0.290 90 V C -0.470 175.642 176.094 0.030 0.000 1.030 90 V CA -0.724 61.599 62.300 0.037 0.000 0.881 90 V CB 1.490 33.314 31.823 0.002 0.000 0.983 90 V HN 0.782 nan 8.190 nan 0.000 0.445 91 E N 3.804 124.014 120.200 0.018 0.000 2.187 91 E HA 0.688 5.042 4.350 0.006 0.000 0.268 91 E C -0.201 176.402 176.600 0.004 0.000 0.896 91 E CA -0.382 56.027 56.400 0.016 0.000 0.766 91 E CB 2.082 31.794 29.700 0.020 0.000 1.142 91 E HN 1.063 nan 8.360 nan 0.000 0.408 92 T N 0.764 115.321 114.554 0.005 0.000 2.718 92 T HA 0.313 4.667 4.350 0.006 0.000 0.267 92 T C 0.808 175.510 174.700 0.004 0.000 0.957 92 T CA -0.681 61.418 62.100 -0.002 0.000 1.025 92 T CB 1.011 69.875 68.868 -0.008 0.000 1.355 92 T HN 0.358 nan 8.240 nan 0.000 0.572 93 E N 0.329 120.530 120.200 0.001 0.000 2.208 93 E HA -0.017 4.336 4.350 0.006 0.000 0.193 93 E C 1.761 178.366 176.600 0.008 0.000 0.988 93 E CA 0.911 57.313 56.400 0.004 0.000 0.828 93 E CB -0.127 29.574 29.700 0.001 0.000 0.763 93 E HN 0.649 nan 8.360 nan 0.000 0.478 94 E N -0.049 120.156 120.200 0.009 0.000 2.230 94 E HA 0.157 4.510 4.350 0.006 0.000 0.192 94 E C 0.958 177.571 176.600 0.021 0.000 0.987 94 E CA 0.742 57.151 56.400 0.014 0.000 0.841 94 E CB 0.409 30.118 29.700 0.014 0.000 0.783 94 E HN 0.243 nan 8.360 nan 0.000 0.481 95 G N -1.479 107.335 108.800 0.023 0.000 2.398 95 G HA2 0.220 4.183 3.960 0.006 0.000 0.251 95 G HA3 0.220 4.183 3.960 0.006 0.000 0.251 95 G C -1.580 173.342 174.900 0.037 0.000 1.277 95 G CA -0.511 44.608 45.100 0.031 0.000 0.927 95 G HN -0.067 nan 8.290 nan 0.000 0.477 96 V N 1.120 121.064 119.914 0.050 0.000 2.604 96 V HA 0.755 4.879 4.120 0.006 0.000 0.305 96 V C -0.863 175.288 176.094 0.095 0.000 1.043 96 V CA -0.713 61.624 62.300 0.061 0.000 0.888 96 V CB 1.729 33.587 31.823 0.057 0.000 0.995 96 V HN 0.669 nan 8.190 nan 0.000 0.429 97 E N 2.990 123.256 120.200 0.110 0.000 2.288 97 E HA 0.571 4.925 4.350 0.006 0.000 0.268 97 E C -1.204 175.517 176.600 0.201 0.000 0.885 97 E CA -0.815 55.700 56.400 0.191 0.000 0.767 97 E CB 2.938 32.726 29.700 0.147 0.000 1.220 97 E HN 0.541 nan 8.360 nan 0.000 0.427 98 K N 0.677 121.249 120.400 0.288 0.000 2.259 98 K HA 0.847 5.171 4.320 0.006 0.000 0.252 98 K C -0.888 175.906 176.600 0.325 0.000 0.936 98 K CA -0.842 55.589 56.287 0.240 0.000 0.810 98 K CB 2.272 34.863 32.500 0.152 0.000 1.143 98 K HN 0.516 nan 8.250 nan 0.000 0.427 99 A N 1.704 124.687 122.820 0.273 0.000 2.549 99 A HA 0.280 4.604 4.320 0.006 0.000 0.297 99 A C -0.012 177.740 177.584 0.279 0.000 1.061 99 A CA -0.661 51.547 52.037 0.284 0.000 0.690 99 A CB 1.253 20.405 19.000 0.253 0.000 1.287 99 A HN 0.850 nan 8.150 nan 0.000 0.402 100 E N 0.203 120.542 120.200 0.231 0.000 2.158 100 E HA -0.013 4.341 4.350 0.006 0.000 0.191 100 E C 0.193 177.010 176.600 0.362 0.000 0.982 100 E CA 0.773 57.306 56.400 0.222 0.000 0.823 100 E CB 0.212 29.997 29.700 0.141 0.000 0.766 100 E HN 0.517 nan 8.360 nan 0.000 0.468 101 R N 0.337 121.019 120.500 0.304 0.000 2.744 101 R HA 0.521 4.864 4.340 0.006 0.000 0.279 101 R C -0.986 175.393 176.300 0.132 0.000 0.977 101 R CA -0.541 55.731 56.100 0.288 0.000 0.906 101 R CB 1.836 32.270 30.300 0.225 0.000 1.197 101 R HN -0.082 nan 8.270 nan 0.000 0.463 102 L N 3.101 124.335 121.223 0.017 0.000 2.365 102 L HA 0.546 4.890 4.340 0.006 0.000 0.273 102 L C -1.180 175.689 176.870 -0.001 0.000 1.000 102 L CA -1.154 53.623 54.840 -0.105 0.000 0.819 102 L CB 1.869 43.700 42.059 -0.381 0.000 1.284 102 L HN 0.297 nan 8.230 nan 0.000 0.418 103 L N 4.746 125.952 121.223 -0.028 0.000 2.342 103 L HA 0.506 4.850 4.340 0.006 0.000 0.276 103 L C -1.004 175.855 176.870 -0.017 0.000 0.997 103 L CA -0.177 54.667 54.840 0.007 0.000 0.838 103 L CB 1.397 43.430 42.059 -0.043 0.000 1.224 103 L HN 0.420 nan 8.230 nan 0.000 0.416 104 L N 5.447 126.669 121.223 -0.002 0.000 2.260 104 L HA 0.389 4.732 4.340 0.006 0.000 0.289 104 L C -0.348 176.531 176.870 0.015 0.000 1.057 104 L CA -0.355 54.479 54.840 -0.011 0.000 0.811 104 L CB 0.912 42.958 42.059 -0.020 0.000 1.184 104 L HN 0.684 nan 8.230 nan 0.000 0.429 105 C N 1.006 120.315 119.300 0.015 0.000 2.975 105 C HA 0.153 4.617 4.460 0.006 0.000 0.234 105 C C 1.544 176.565 174.990 0.051 0.000 1.666 105 C CA -0.495 58.545 59.018 0.036 0.000 1.534 105 C CB -0.734 27.023 27.740 0.029 0.000 2.642 105 C HN 0.855 nan 8.230 nan 0.000 0.516 106 T N -3.046 111.542 114.554 0.056 0.000 3.235 106 T HA 0.174 4.528 4.350 0.006 0.000 0.251 106 T C 0.570 175.361 174.700 0.152 0.000 1.060 106 T CA 0.375 62.519 62.100 0.073 0.000 0.949 106 T CB 0.041 68.933 68.868 0.039 0.000 1.020 106 T HN 0.744 nan 8.240 nan 0.000 0.564 107 H N 2.078 121.171 119.070 0.038 0.000 1.452 107 H HA -0.268 4.291 4.556 0.006 0.000 0.090 107 H C 0.820 176.202 175.328 0.090 0.000 1.168 107 H CA 1.924 58.007 56.048 0.058 0.000 1.901 107 H CB -0.731 29.055 29.762 0.039 0.000 2.257 107 H HN 0.260 nan 8.280 nan 0.000 0.961 108 K N 0.178 120.581 120.400 0.005 0.000 2.459 108 K HA 0.011 4.334 4.320 0.006 0.000 0.193 108 K C -0.024 176.599 176.600 0.039 0.000 1.030 108 K CA 0.532 56.826 56.287 0.012 0.000 1.026 108 K CB 0.110 32.614 32.500 0.007 0.000 0.809 108 K HN 0.304 nan 8.250 nan 0.000 0.504 109 D N 2.525 122.973 120.400 0.081 0.000 2.389 109 D HA -0.025 4.618 4.640 0.006 0.000 0.263 109 D C -1.472 174.836 176.300 0.013 0.000 1.255 109 D CA -1.496 52.530 54.000 0.042 0.000 0.914 109 D CB 1.165 41.993 40.800 0.047 0.000 1.116 109 D HN 0.064 nan 8.370 nan 0.000 0.502 110 P HA -0.017 nan 4.420 nan 0.000 0.249 110 P C 1.065 178.358 177.300 -0.012 0.000 1.229 110 P CA 0.115 63.205 63.100 -0.018 0.000 0.788 110 P CB 0.402 32.081 31.700 -0.036 0.000 1.072 111 T N 1.532 116.081 114.554 -0.008 0.000 2.580 111 T HA -0.159 4.194 4.350 0.006 0.000 0.265 111 T C 1.907 176.599 174.700 -0.014 0.000 1.063 111 T CA 1.443 63.538 62.100 -0.009 0.000 1.170 111 T CB -0.808 68.056 68.868 -0.007 0.000 0.863 111 T HN 0.105 nan 8.240 nan 0.000 0.418 112 L N 0.734 121.946 121.223 -0.020 0.000 2.093 112 L HA -0.034 4.309 4.340 0.006 0.000 0.208 112 L C -0.517 176.330 176.870 -0.038 0.000 1.085 112 L CA 1.208 56.026 54.840 -0.036 0.000 0.755 112 L CB -1.770 40.260 42.059 -0.049 0.000 0.904 112 L HN 0.232 nan 8.230 nan 0.000 0.435 113 P HA -0.109 nan 4.420 nan 0.000 0.215 113 P C 1.809 179.107 177.300 -0.004 0.000 1.153 113 P CA 1.315 64.405 63.100 -0.016 0.000 0.853 113 P CB 0.123 31.820 31.700 -0.005 0.000 0.788 114 S N -0.921 114.776 115.700 -0.005 0.000 2.383 114 S HA -0.063 4.411 4.470 0.006 0.000 0.227 114 S C 1.817 176.422 174.600 0.009 0.000 1.026 114 S CA 0.865 59.066 58.200 0.003 0.000 0.981 114 S CB -1.029 62.170 63.200 -0.003 0.000 0.818 114 S HN 0.106 nan 8.310 nan 0.000 0.472 115 L N 0.779 122.001 121.223 -0.001 0.000 2.083 115 L HA -0.034 4.309 4.340 0.006 0.000 0.209 115 L C 1.673 178.551 176.870 0.014 0.000 1.083 115 L CA 1.124 55.966 54.840 0.002 0.000 0.752 115 L CB -0.289 41.762 42.059 -0.014 0.000 0.899 115 L HN 0.312 nan 8.230 nan 0.000 0.433 116 L N -0.756 120.464 121.223 -0.004 0.000 2.591 116 L HA 0.164 4.507 4.340 0.006 0.000 0.228 116 L C 1.268 178.224 176.870 0.144 0.000 1.133 116 L CA 0.308 55.156 54.840 0.014 0.000 0.880 116 L CB -0.372 41.604 42.059 -0.139 0.000 1.033 116 L HN 0.409 nan 8.230 nan 0.000 0.450 117 G N 1.363 110.218 108.800 0.091 0.000 2.305 117 G HA2 -0.287 3.676 3.960 0.006 0.000 0.287 117 G HA3 -0.287 3.676 3.960 0.006 0.000 0.287 117 G C 0.183 175.145 174.900 0.103 0.000 1.036 117 G CA -0.077 45.078 45.100 0.092 0.000 0.887 117 G HN 0.261 nan 8.290 nan 0.000 0.505 118 L N 0.557 121.832 121.223 0.086 0.000 2.416 118 L HA 0.237 4.580 4.340 0.006 0.000 0.272 118 L C 1.339 178.236 176.870 0.046 0.000 1.161 118 L CA -0.267 54.620 54.840 0.079 0.000 0.845 118 L CB 0.495 42.584 42.059 0.051 0.000 1.119 118 L HN 0.156 nan 8.230 nan 0.000 0.464 119 T N 3.766 118.343 114.554 0.039 0.000 2.928 119 T HA 0.153 4.507 4.350 0.006 0.000 0.305 119 T C 0.300 175.014 174.700 0.023 0.000 1.035 119 T CA -0.376 61.737 62.100 0.023 0.000 1.145 119 T CB 0.221 69.098 68.868 0.014 0.000 0.963 119 T HN 0.362 nan 8.240 nan 0.000 0.545 120 R N 2.016 122.527 120.500 0.018 0.000 2.720 120 R HA 0.591 4.934 4.340 0.006 0.000 0.272 120 R C -0.258 176.060 176.300 0.029 0.000 0.991 120 R CA -1.205 54.908 56.100 0.021 0.000 1.010 120 R CB 0.906 31.206 30.300 0.000 0.000 1.141 120 R HN 0.402 nan 8.270 nan 0.000 0.494 121 R N 0.191 120.723 120.500 0.054 0.000 2.415 121 R HA 0.378 4.722 4.340 0.006 0.000 0.292 121 R C 0.316 176.670 176.300 0.090 0.000 1.295 121 R CA 0.711 56.853 56.100 0.070 0.000 1.137 121 R CB 0.102 30.456 30.300 0.089 0.000 1.135 121 R HN 0.910 nan 8.270 nan 0.000 0.560 122 G N 2.479 111.301 108.800 0.035 0.000 2.536 122 G HA2 -0.370 3.594 3.960 0.006 0.000 0.280 122 G HA3 -0.370 3.594 3.960 0.006 0.000 0.280 122 G C 0.573 175.413 174.900 -0.100 0.000 1.152 122 G CA 0.181 45.280 45.100 -0.000 0.000 0.970 122 G HN 0.909 nan 8.290 nan 0.000 0.549 123 A N -0.495 122.153 122.820 -0.287 0.000 2.307 123 A HA 0.652 4.976 4.320 0.006 0.000 0.218 123 A C 0.481 177.663 177.584 -0.670 0.000 1.228 123 A CA 0.981 52.718 52.037 -0.499 0.000 0.857 123 A CB -0.122 18.500 19.000 -0.631 0.000 0.897 123 A HN 0.739 nan 8.150 nan 0.000 0.495 124 Y N -1.377 118.909 120.300 -0.023 0.000 2.650 124 Y HA 0.600 5.153 4.550 0.005 0.000 0.331 124 Y C 0.324 176.213 175.900 -0.017 0.000 1.082 124 Y CA -1.533 56.551 58.100 -0.028 0.000 1.171 124 Y CB 0.687 39.127 38.460 -0.032 0.000 1.326 124 Y HN -0.041 nan 8.280 nan 0.000 0.513 125 I N 1.562 122.231 120.570 0.164 0.000 2.471 125 I HA 0.044 4.218 4.170 0.006 0.000 0.286 125 I C -0.229 175.935 176.117 0.078 0.000 1.079 125 I CA 0.010 61.360 61.300 0.084 0.000 1.398 125 I CB 0.357 38.394 38.000 0.060 0.000 1.403 125 I HN 0.547 nan 8.210 nan 0.000 0.530 126 D N 5.094 125.525 120.400 0.053 0.000 2.350 126 D HA 0.354 4.997 4.640 0.006 0.000 0.249 126 D C -0.300 176.013 176.300 0.021 0.000 1.119 126 D CA 0.192 54.215 54.000 0.039 0.000 0.886 126 D CB 0.847 41.663 40.800 0.027 0.000 1.195 126 D HN 0.677 nan 8.370 nan 0.000 0.437 127 T N 0.035 114.598 114.554 0.014 0.000 2.821 127 T HA 0.496 4.849 4.350 0.006 0.000 0.306 127 T C -0.778 173.917 174.700 -0.007 0.000 1.313 127 T CA -1.093 61.006 62.100 -0.001 0.000 1.012 127 T CB 1.297 70.171 68.868 0.010 0.000 1.298 127 T HN 0.359 nan 8.240 nan 0.000 0.502 128 D N 0.118 120.503 120.400 -0.026 0.000 2.451 128 D HA 0.278 4.921 4.640 0.006 0.000 0.259 128 D C 1.287 177.573 176.300 -0.024 0.000 1.201 128 D CA -0.612 53.370 54.000 -0.031 0.000 1.028 128 D CB 0.382 41.149 40.800 -0.054 0.000 1.095 128 D HN 0.637 nan 8.370 nan 0.000 0.539 129 E N -0.156 120.029 120.200 -0.025 0.000 2.136 129 E HA -0.165 4.188 4.350 0.006 0.000 0.202 129 E C 1.943 178.534 176.600 -0.014 0.000 1.019 129 E CA 2.202 58.609 56.400 0.012 0.000 0.819 129 E CB -0.863 28.841 29.700 0.008 0.000 0.739 129 E HN 0.644 nan 8.360 nan 0.000 0.458 130 G N -1.789 106.909 108.800 -0.170 0.000 2.920 130 G HA2 0.226 4.190 3.960 0.006 0.000 0.208 130 G HA3 0.226 4.190 3.960 0.006 0.000 0.208 130 G C 1.021 175.880 174.900 -0.069 0.000 1.159 130 G CA 0.327 45.260 45.100 -0.279 0.000 0.784 130 G HN 0.710 nan 8.290 nan 0.000 0.535 131 G N -0.380 108.419 108.800 -0.002 0.000 2.159 131 G HA2 -0.241 3.722 3.960 0.006 0.000 0.227 131 G HA3 -0.241 3.722 3.960 0.006 0.000 0.227 131 G C 0.414 175.344 174.900 0.049 0.000 0.986 131 G CA -0.273 44.864 45.100 0.062 0.000 0.651 131 G HN 0.589 nan 8.290 nan 0.000 0.523 132 R N 1.700 122.171 120.500 -0.048 0.000 2.347 132 R HA 0.481 4.825 4.340 0.006 0.000 0.304 132 R C 1.359 177.577 176.300 -0.137 0.000 1.072 132 R CA 0.457 56.423 56.100 -0.222 0.000 0.980 132 R CB 0.633 30.786 30.300 -0.245 0.000 0.986 132 R HN 0.434 nan 8.270 nan 0.000 0.448 133 T N -1.243 113.225 114.554 -0.143 0.000 2.793 133 T HA 0.009 4.363 4.350 0.006 0.000 0.299 133 T C 1.513 176.191 174.700 -0.035 0.000 1.038 133 T CA -0.222 61.847 62.100 -0.052 0.000 0.948 133 T CB 0.919 69.776 68.868 -0.018 0.000 1.231 133 T HN 0.547 nan 8.240 nan 0.000 0.538 134 S N -1.685 114.021 115.700 0.010 0.000 2.522 134 S HA 0.030 4.504 4.470 0.006 0.000 0.227 134 S C 0.226 174.837 174.600 0.017 0.000 0.986 134 S CA -0.288 57.914 58.200 0.003 0.000 0.929 134 S CB -0.869 62.337 63.200 0.010 0.000 0.769 134 S HN 0.685 nan 8.310 nan 0.000 0.529 135 Y N 2.878 123.149 120.300 -0.047 0.000 2.342 135 Y HA 0.443 4.997 4.550 0.007 0.000 0.338 135 Y C -2.743 173.142 175.900 -0.025 0.000 0.965 135 Y CA -2.881 55.213 58.100 -0.011 0.000 1.159 135 Y CB 1.139 39.605 38.460 0.009 0.000 1.157 135 Y HN 0.072 nan 8.280 nan 0.000 0.486 136 P HA 0.014 nan 4.420 nan 0.000 0.261 136 P C -0.589 176.889 177.300 0.296 0.000 1.173 136 P CA 0.885 64.076 63.100 0.151 0.000 0.760 136 P CB 0.414 32.169 31.700 0.091 0.000 0.783 137 R N -0.924 119.647 120.500 0.117 0.000 3.954 137 R HA -0.133 4.211 4.340 0.006 0.000 0.422 137 R C -0.731 175.687 176.300 0.196 0.000 1.091 137 R CA 0.378 56.632 56.100 0.257 0.000 1.168 137 R CB -2.306 28.273 30.300 0.465 0.000 1.752 137 R HN 0.286 nan 8.270 nan 0.000 0.547 138 V N 1.361 121.240 119.914 -0.058 0.000 2.409 138 V HA 0.480 4.604 4.120 0.006 0.000 0.291 138 V C -0.196 175.790 176.094 -0.180 0.000 1.020 138 V CA -0.476 61.756 62.300 -0.113 0.000 0.848 138 V CB 1.228 32.925 31.823 -0.209 0.000 0.990 138 V HN 0.090 nan 8.190 nan 0.000 0.430 139 Y N 2.261 122.525 120.300 -0.059 0.000 2.621 139 Y HA 0.886 5.440 4.550 0.005 0.000 0.334 139 Y C 0.345 176.222 175.900 -0.039 0.000 1.074 139 Y CA -0.993 57.088 58.100 -0.032 0.000 1.149 139 Y CB 2.175 40.620 38.460 -0.024 0.000 1.302 139 Y HN 0.691 nan 8.280 nan 0.000 0.501 140 A N 0.562 123.472 122.820 0.150 0.000 2.572 140 A HA 0.943 5.267 4.320 0.006 0.000 0.295 140 A C -1.655 175.976 177.584 0.077 0.000 1.072 140 A CA -0.298 51.788 52.037 0.080 0.000 0.691 140 A CB 1.402 20.431 19.000 0.050 0.000 1.291 140 A HN 1.065 nan 8.150 nan 0.000 0.404 141 A N 0.084 122.937 122.820 0.056 0.000 2.606 141 A HA 1.009 5.333 4.320 0.006 0.000 0.293 141 A C 0.515 178.122 177.584 0.038 0.000 1.082 141 A CA 0.345 52.413 52.037 0.051 0.000 0.685 141 A CB 0.676 19.705 19.000 0.048 0.000 1.284 141 A HN 2.937 nan 8.150 nan 0.000 0.408 142 G N -0.738 108.080 108.800 0.030 0.000 2.553 142 G HA2 0.024 3.988 3.960 0.006 0.000 0.242 142 G HA3 0.024 3.988 3.960 0.006 0.000 0.242 142 G C 0.915 175.797 174.900 -0.030 0.000 1.277 142 G CA 0.504 45.617 45.100 0.021 0.000 0.910 142 G HN 1.705 nan 8.290 nan 0.000 0.576 143 V N 1.382 121.274 119.914 -0.037 0.000 2.469 143 V HA -0.073 4.050 4.120 0.006 0.000 0.251 143 V C 3.463 179.487 176.094 -0.117 0.000 1.064 143 V CA 3.365 65.567 62.300 -0.163 0.000 1.066 143 V CB -1.355 30.273 31.823 -0.325 0.000 0.667 143 V HN 1.748 nan 8.190 nan 0.000 0.461 144 A N 1.269 124.082 122.820 -0.013 0.000 1.986 144 A HA -0.250 4.073 4.320 0.006 0.000 0.220 144 A C 2.147 179.789 177.584 0.097 0.000 1.171 144 A CA 2.141 54.217 52.037 0.066 0.000 0.640 144 A CB -0.440 18.593 19.000 0.055 0.000 0.811 144 A HN 0.772 nan 8.150 nan 0.000 0.451 145 R N -2.064 118.443 120.500 0.012 0.000 2.552 145 R HA 0.444 4.788 4.340 0.006 0.000 0.314 145 R C 0.869 177.096 176.300 -0.122 0.000 1.041 145 R CA 0.614 56.719 56.100 0.009 0.000 1.076 145 R CB -0.520 29.791 30.300 0.018 0.000 1.290 145 R HN 0.728 nan 8.270 nan 0.000 0.563 146 G N 1.192 109.727 108.800 -0.441 0.000 2.175 146 G HA2 -0.228 3.735 3.960 0.006 0.000 0.244 146 G HA3 -0.228 3.735 3.960 0.006 0.000 0.244 146 G C -0.200 174.397 174.900 -0.505 0.000 0.982 146 G CA -0.318 44.280 45.100 -0.837 0.000 0.641 146 G HN 0.180 nan 8.290 nan 0.000 0.527 147 K N 1.205 121.423 120.400 -0.303 0.000 2.081 147 K HA 0.433 4.756 4.320 0.006 0.000 0.230 147 K C 0.644 177.143 176.600 -0.169 0.000 1.199 147 K CA 0.623 56.808 56.287 -0.170 0.000 1.130 147 K CB 0.108 32.559 32.500 -0.082 0.000 1.386 147 K HN 1.099 nan 8.250 nan 0.000 0.280 148 V N -0.803 118.992 119.914 -0.197 0.000 3.102 148 V HA 0.621 4.745 4.120 0.006 0.000 0.312 148 V C -2.292 173.784 176.094 -0.030 0.000 1.135 148 V CA -2.166 60.065 62.300 -0.115 0.000 1.022 148 V CB 1.359 33.067 31.823 -0.190 0.000 1.056 148 V HN 0.368 nan 8.190 nan 0.000 0.436 149 P HA 0.258 nan 4.420 nan 0.000 0.267 149 P C 0.345 177.722 177.300 0.129 0.000 1.205 149 P CA 0.499 63.647 63.100 0.080 0.000 0.765 149 P CB 0.568 32.349 31.700 0.134 0.000 0.828 150 G N 2.351 111.165 108.800 0.023 0.000 2.340 150 G HA2 0.239 4.202 3.960 0.006 0.000 0.245 150 G HA3 0.239 4.202 3.960 0.006 0.000 0.245 150 G C -0.710 174.113 174.900 -0.128 0.000 1.294 150 G CA -0.039 45.079 45.100 0.030 0.000 0.896 150 G HN 0.641 nan 8.290 nan 0.000 0.522 151 H N 0.379 119.483 119.070 0.056 0.000 2.930 151 H HA 0.504 5.064 4.556 0.006 0.000 0.371 151 H C 1.023 176.401 175.328 0.083 0.000 1.169 151 H CA -0.003 56.082 56.048 0.061 0.000 1.157 151 H CB 1.983 31.765 29.762 0.034 0.000 1.789 151 H HN 0.522 nan 8.280 nan 0.000 0.547 152 A N 2.391 125.343 122.820 0.220 0.000 1.873 152 A HA -0.181 4.143 4.320 0.006 0.000 0.218 152 A C 2.094 179.846 177.584 0.281 0.000 1.193 152 A CA 1.756 53.942 52.037 0.248 0.000 0.629 152 A CB -0.466 18.711 19.000 0.296 0.000 0.826 152 A HN 0.690 nan 8.150 nan 0.000 0.447 153 I N 0.073 120.755 120.570 0.187 0.000 2.394 153 I HA -0.175 3.998 4.170 0.006 0.000 0.251 153 I C 2.187 178.282 176.117 -0.036 0.000 1.136 153 I CA 1.362 62.607 61.300 -0.093 0.000 1.425 153 I CB -0.654 37.162 38.000 -0.306 0.000 1.079 153 I HN 0.369 nan 8.210 nan 0.000 0.425 154 I N -0.194 120.393 120.570 0.027 0.000 2.202 154 I HA -0.267 3.907 4.170 0.006 0.000 0.242 154 I C 2.533 178.666 176.117 0.026 0.000 1.091 154 I CA 1.085 62.391 61.300 0.009 0.000 1.368 154 I CB -0.433 37.591 38.000 0.039 0.000 1.058 154 I HN 0.068 nan 8.210 nan 0.000 0.410 155 S N 0.634 116.377 115.700 0.071 0.000 2.383 155 S HA -0.123 4.350 4.470 0.006 0.000 0.227 155 S C 2.248 176.889 174.600 0.068 0.000 1.026 155 S CA 1.282 59.524 58.200 0.071 0.000 0.981 155 S CB -0.286 62.975 63.200 0.100 0.000 0.818 155 S HN 0.524 nan 8.310 nan 0.000 0.472 156 A N 1.433 124.312 122.820 0.099 0.000 1.877 156 A HA 0.036 4.360 4.320 0.006 0.000 0.216 156 A C 2.327 179.925 177.584 0.023 0.000 1.186 156 A CA 1.801 53.902 52.037 0.106 0.000 0.620 156 A CB -1.438 17.695 19.000 0.222 0.000 0.822 156 A HN 0.521 nan 8.150 nan 0.000 0.443 157 G N -0.565 108.224 108.800 -0.018 0.000 2.418 157 G HA2 -0.281 3.683 3.960 0.006 0.000 0.217 157 G HA3 -0.281 3.683 3.960 0.006 0.000 0.217 157 G C 1.304 176.173 174.900 -0.053 0.000 1.158 157 G CA 1.440 46.498 45.100 -0.070 0.000 0.771 157 G HN 0.540 nan 8.290 nan 0.000 0.545 158 D N 0.124 120.521 120.400 -0.006 0.000 2.149 158 D HA 0.021 4.664 4.640 0.006 0.000 0.201 158 D C 2.632 178.968 176.300 0.059 0.000 0.972 158 D CA 1.309 55.347 54.000 0.063 0.000 0.835 158 D CB -0.526 40.307 40.800 0.056 0.000 0.966 158 D HN 0.197 nan 8.370 nan 0.000 0.476 159 G N 0.174 108.982 108.800 0.013 0.000 2.418 159 G HA2 -0.211 3.753 3.960 0.006 0.000 0.217 159 G HA3 -0.211 3.753 3.960 0.006 0.000 0.217 159 G C 1.671 176.519 174.900 -0.087 0.000 1.158 159 G CA 1.071 46.166 45.100 -0.008 0.000 0.771 159 G HN 0.395 nan 8.290 nan 0.000 0.545 160 A N -0.237 122.457 122.820 -0.209 0.000 1.898 160 A HA 0.026 4.349 4.320 0.006 0.000 0.216 160 A C 2.214 179.564 177.584 -0.389 0.000 1.181 160 A CA 1.631 53.299 52.037 -0.614 0.000 0.620 160 A CB -0.662 17.693 19.000 -1.076 0.000 0.819 160 A HN 0.401 nan 8.150 nan 0.000 0.442 161 Y N 0.906 121.030 120.300 -0.294 0.000 2.097 161 Y HA -0.205 4.349 4.550 0.006 0.000 0.282 161 Y C 2.424 178.299 175.900 -0.042 0.000 1.152 161 Y CA 1.869 59.880 58.100 -0.148 0.000 1.136 161 Y CB -0.603 37.823 38.460 -0.057 0.000 0.975 161 Y HN 0.069 nan 8.280 nan 0.000 0.498 162 V N 0.270 120.167 119.914 -0.027 0.000 2.427 162 V HA -0.289 3.834 4.120 0.006 0.000 0.248 162 V C 2.678 178.714 176.094 -0.098 0.000 1.051 162 V CA 1.687 63.950 62.300 -0.062 0.000 1.048 162 V CB -1.618 30.218 31.823 0.021 0.000 0.666 162 V HN 0.532 nan 8.190 nan 0.000 0.456 163 A N -0.207 122.546 122.820 -0.112 0.000 1.902 163 A HA -0.159 4.164 4.320 0.006 0.000 0.217 163 A C 2.401 179.934 177.584 -0.085 0.000 1.181 163 A CA 2.030 54.000 52.037 -0.112 0.000 0.623 163 A CB -0.679 18.298 19.000 -0.038 0.000 0.818 163 A HN 0.330 nan 8.150 nan 0.000 0.443 164 V N -0.427 119.442 119.914 -0.074 0.000 2.407 164 V HA -0.233 3.891 4.120 0.006 0.000 0.248 164 V C 2.409 178.438 176.094 -0.108 0.000 1.055 164 V CA 2.049 64.353 62.300 0.007 0.000 1.049 164 V CB -0.962 30.837 31.823 -0.041 0.000 0.662 164 V HN 0.644 nan 8.190 nan 0.000 0.455 165 H N -0.990 118.021 119.070 -0.099 0.000 2.502 165 H HA 0.041 4.601 4.556 0.006 0.000 0.283 165 H C 2.149 177.447 175.328 -0.050 0.000 1.015 165 H CA 1.320 57.313 56.048 -0.091 0.000 1.298 165 H CB 0.131 29.780 29.762 -0.189 0.000 1.411 165 H HN 0.370 nan 8.280 nan 0.000 0.556 166 L N 0.129 121.333 121.223 -0.032 0.000 2.072 166 L HA -0.115 4.229 4.340 0.006 0.000 0.205 166 L C 2.119 178.919 176.870 -0.116 0.000 1.079 166 L CA 0.698 55.438 54.840 -0.167 0.000 0.752 166 L CB -0.182 41.552 42.059 -0.542 0.000 0.906 166 L HN -0.039 nan 8.230 nan 0.000 0.436 167 V N -0.684 119.133 119.914 -0.163 0.000 2.427 167 V HA -0.229 3.895 4.120 0.006 0.000 0.248 167 V C 2.598 178.606 176.094 -0.143 0.000 1.051 167 V CA 1.846 63.992 62.300 -0.256 0.000 1.048 167 V CB -0.294 31.165 31.823 -0.608 0.000 0.666 167 V HN 0.437 nan 8.190 nan 0.000 0.456 168 S N 0.008 115.695 115.700 -0.022 0.000 2.383 168 S HA -0.217 4.257 4.470 0.006 0.000 0.229 168 S C 1.714 176.353 174.600 0.064 0.000 1.030 168 S CA 1.556 59.798 58.200 0.070 0.000 1.002 168 S CB -0.391 62.884 63.200 0.125 0.000 0.829 168 S HN 0.626 nan 8.310 nan 0.000 0.467 169 D N 1.450 121.891 120.400 0.069 0.000 2.117 169 D HA -0.011 4.633 4.640 0.006 0.000 0.198 169 D C 1.873 178.202 176.300 0.048 0.000 0.982 169 D CA 0.754 54.800 54.000 0.077 0.000 0.828 169 D CB -0.307 40.567 40.800 0.123 0.000 0.967 169 D HN 0.329 nan 8.370 nan 0.000 0.464 170 L N 0.159 121.393 121.223 0.018 0.000 2.109 170 L HA -0.033 4.310 4.340 0.006 0.000 0.207 170 L C 2.228 179.098 176.870 0.000 0.000 1.086 170 L CA 0.949 55.791 54.840 0.003 0.000 0.760 170 L CB -0.133 41.908 42.059 -0.030 0.000 0.910 170 L HN -0.096 nan 8.230 nan 0.000 0.437 171 R N -0.116 120.381 120.500 -0.006 0.000 2.317 171 R HA 0.125 4.468 4.340 0.006 0.000 0.208 171 R C 1.335 177.654 176.300 0.032 0.000 0.914 171 R CA 0.567 56.675 56.100 0.012 0.000 1.060 171 R CB 0.160 30.472 30.300 0.020 0.000 1.015 171 R HN 0.427 nan 8.270 nan 0.000 0.498 172 G N 2.370 111.192 108.800 0.036 0.000 2.180 172 G HA2 -0.339 3.625 3.960 0.006 0.000 0.263 172 G HA3 -0.339 3.625 3.960 0.006 0.000 0.263 172 G C -0.155 174.773 174.900 0.046 0.000 0.989 172 G CA 1.170 46.294 45.100 0.040 0.000 0.692 172 G HN 0.575 nan 8.290 nan 0.000 0.526 173 E N -1.334 118.901 120.200 0.058 0.000 2.408 173 E HA 0.594 4.948 4.350 0.006 0.000 0.275 173 E C -3.302 173.345 176.600 0.079 0.000 0.935 173 E CA -2.816 53.620 56.400 0.059 0.000 0.775 173 E CB 1.437 31.167 29.700 0.050 0.000 1.277 173 E HN 0.011 nan 8.360 nan 0.000 0.455 174 P HA -0.032 nan 4.420 nan 0.000 0.264 174 P C -1.454 175.873 177.300 0.045 0.000 1.236 174 P CA 0.198 63.330 63.100 0.054 0.000 0.811 174 P CB -0.377 31.340 31.700 0.029 0.000 0.840 175 Y N 4.787 125.047 120.300 -0.066 0.000 2.335 175 Y HA 0.275 4.829 4.550 0.007 0.000 0.331 175 Y C 0.182 176.009 175.900 -0.120 0.000 1.094 175 Y CA 0.086 58.138 58.100 -0.081 0.000 1.253 175 Y CB 0.737 39.161 38.460 -0.059 0.000 1.203 175 Y HN 0.203 nan 8.280 nan 0.000 0.508 176 K N 4.760 124.628 120.400 -0.886 0.000 2.443 176 K HA 0.169 4.492 4.320 0.006 0.000 0.252 176 K C -1.669 174.288 176.600 -1.073 0.000 0.933 176 K CA -0.956 54.779 56.287 -0.920 0.000 0.792 176 K CB 1.618 33.551 32.500 -0.944 0.000 1.185 176 K HN 0.540 nan 8.250 nan 0.000 0.425 177 D N 2.938 122.938 120.400 -0.666 0.000 2.485 177 D HA 0.150 4.793 4.640 0.006 0.000 0.256 177 D C -0.852 175.447 176.300 -0.001 0.000 1.141 177 D CA -0.106 53.683 54.000 -0.351 0.000 0.942 177 D CB 0.027 40.714 40.800 -0.189 0.000 1.003 177 D HN 0.485 nan 8.370 nan 0.000 0.507 178 H N 0.359 119.317 119.070 -0.188 0.000 2.616 178 H HA 0.783 5.342 4.556 0.006 0.000 0.353 178 H C -0.489 174.780 175.328 -0.098 0.000 1.170 178 H CA -1.460 54.517 56.048 -0.118 0.000 1.212 178 H CB 2.091 31.796 29.762 -0.096 0.000 1.653 178 H HN 0.343 nan 8.280 nan 0.000 0.537 179 A N 2.211 125.050 122.820 0.032 0.000 2.423 179 A HA 0.454 4.777 4.320 0.006 0.000 0.304 179 A C -0.808 176.773 177.584 -0.005 0.000 1.104 179 A CA -0.704 51.331 52.037 -0.003 0.000 0.757 179 A CB 1.239 20.224 19.000 -0.025 0.000 1.313 179 A HN 0.390 nan 8.150 nan 0.000 0.423 180 L N 0.000 121.222 121.223 -0.002 0.000 2.949 180 L HA 0.000 4.344 4.340 0.006 0.000 0.249 180 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 180 L CB 0.000 42.060 42.059 0.002 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502